# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_compound6
_database_code_depnum_ccdc_archive 'CCDC 2267255'
loop_
_audit_author_name
_audit_author_address
'Vincent M. Lynch'
;University of Texas at Austin
United States of America
;
_audit_update_record             
;
2023-06-02 deposited with the CCDC.	2024-06-03 downloaded from the CCDC.
;
_audit_creation_date             2022-10-25
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_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
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.0809(6)
_cell_length_b                   20.0100(11)
_cell_length_c                   25.3574(12)
_cell_angle_alpha                101.231(5)
_cell_angle_beta                 99.701(5)
_cell_angle_gamma                104.279(5)
_cell_volume                     4734.3(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5732
_cell_measurement_temperature    100.15
_cell_measurement_theta_max      51.8880
_cell_measurement_theta_min      4.5990
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_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_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.510
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_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
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_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_ambient_temperature      100.15
_diffrn_ambient_environment      N~2~
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at home/near, HyPix'
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_type            HyPix
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.760
_diffrn_measured_fraction_theta_max 0.760
_diffrn_measurement_method       ?
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5745
_reflns_number_total             8051
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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)'
_computing_structure_solution    ?
_refine_diff_density_max         0.937
_refine_diff_density_min         -1.009
_refine_diff_density_rms         0.119
_refine_ls_extinction_coef       .
_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_R_factor_all          0.1148
_refine_ls_R_factor_gt           0.0842
_refine_ls_restrained_S_all      1.081
_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
_refine_special_details          ?
_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)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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_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_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) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'

# start Validation Reply Form
_vrf_THETM01_compound6           
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: Sample crystal did not diffract well, and data was collected to 
determine just the connectivity of the compound. A complete and redundant 
dataset would have required prohibitive amounts of instrument time.
;
_vrf_PLAT029_compound6           
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low . 0.760 Why?
RESPONSE: Sample crystal did not diffract well, and data was collected to 
determine just the connectivity of the compound. A complete and redundant 
dataset would have required prohibitive amounts of instrument time.
;

_vrf_PLAT088_compound6           
;
PROBLEM: Poor Data / Parameter Ratio .................... 6.33 Note
RESPONSE: see above
;
_vrf_PLAT341_compound6           
;
PROBLEM: Low Bond Precision on C-C Bonds ............... 0.02356 Ang.
RESPONSE: see above
;
_vrf_PLAT911_compound6           
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L= 0.511 2529 Report
RESPONSE: see above
;
_vrf_PLAT934_compound6           
;
PROBLEM: Number of (Iobs-Icalc)/Sigma(W) > 10 Outliers .. 7 Check
RESPONSE: see above
;

# end Validation Reply Form

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_compound9
_database_code_depnum_ccdc_archive 'CCDC 2267256'
loop_
_audit_author_name
_audit_author_address
'Vincent M. Lynch'
;University of Texas at Austin
United States of America
;
_audit_update_record             
;
2023-06-02 deposited with the CCDC.	2024-06-03 downloaded from the CCDC.
;
_audit_creation_date             2022-11-09
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        9
_chemical_formula_moiety         'C54.422 H40.265 Fe4 N0.422 O12.578 P3, C7 H8'
_chemical_formula_sum            'C61.42 H48.26 Fe4 N0.42 O12.58 P3'
_chemical_formula_weight         1309.78
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Fe P C O H'
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'
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'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.9515(3)
_cell_length_b                   13.3229(3)
_cell_length_c                   19.7999(3)
_cell_angle_alpha                107.235(2)
_cell_angle_beta                 91.498(2)
_cell_angle_gamma                117.671(2)
_cell_volume                     2835.23(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    23521
_cell_measurement_temperature    100.02(12)
_cell_measurement_theta_max      76.8370
_cell_measurement_theta_min      3.8200
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    9.388
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.32954
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.25a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.534
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1339
_exptl_crystal_preparation       
'Made from the reaction of 2 with Triphos in MeCN.'
_exptl_crystal_recrystallization_method 
'Cyrstal grown from vapor diffusion of pentane into toluene at RT under N2.'
_exptl_crystal_size_max          0.189
_exptl_crystal_size_mid          0.117
_exptl_crystal_size_min          0.096
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0552
_diffrn_reflns_av_unetI/netI     0.0398
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.960
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            52147
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.960
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.020
_diffrn_reflns_theta_min         3.875
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.02(12)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -120.00 -63.00   0.50    1.29    --  -48.45-141.00 145.00  114
  2  ω    -98.00 -21.00   0.50    1.29    --  -48.45 141.00-157.00  154
  3  ω    -89.00 -15.00   0.50    1.29    --  -48.45 129.00  30.00  148
  4  ω   -120.00 -71.00   0.50    1.29    --  -48.45-129.00 -42.00   98
  5  ω     43.00 105.00   0.50    1.29    --   48.45-141.00 145.00  124
  6  ω     37.00  98.00   0.50    1.29    --   48.45-129.00 -42.00  122
  7  ω     93.00 178.00   0.50    5.16    --  107.75 129.00  30.00  170
  8  ω     43.00 124.00   0.50    5.16    --  107.75-141.00 145.00  162
  9  ω     37.00 115.00   0.50    5.16    --  107.75-129.00 -42.00  156
 10  ω     84.00 173.00   0.50    5.16    --  107.75 141.00-157.00  178
 11  ω   -120.00 -73.00   0.50    1.29    --  -48.45-125.00   0.00   94
 12  ω   -120.00 -26.00   0.50    1.29    --  -48.45 -77.00 -30.00  188
 13  ω    -61.00  25.00   0.50    1.29    --  -48.45  38.00 -90.00  172
 14  ω     32.00 121.00   0.50    5.16    --  107.75 -19.00   0.00  178
 15  ω     35.00 106.00   0.50    5.16    --  107.75 -99.00  30.00  142
 16  ω     93.00 178.00   0.50    5.16    --  107.75  57.00   0.00  170
 17  ω     35.00 120.00   0.50    5.16    --  107.75 -38.00-150.00  170
 18  ω     95.00 178.00   0.50    5.16    --  107.75 125.00 -90.00  166
 19  ω     95.00 178.00   0.50    5.16    --  107.75  38.00  30.00  166
 20  ω     35.00 123.00   0.50    5.16    --  107.75 -57.00 -90.00  176
 21  ω     35.00 106.00   0.50    5.16    --  107.75 -99.00-120.00  142
 22  ω     35.00 106.00   0.50    5.16    --  107.75 -99.00-180.00  142
 23  ω     95.00 178.00   0.50    5.16    --  107.75  38.00 -30.00  166
 24  ω   -120.00 -33.00   0.50    1.29    --  -48.45 -57.00  90.00  174
 25  ω   -120.00 -26.00   0.50    1.29    --  -48.45 -77.00  60.00  188
 26  ω   -120.00 -26.00   0.50    1.29    --  -48.45 -77.00-150.00  188
 27  ω   -120.00 -33.00   0.50    1.29    --  -48.45 -57.00 150.00  174
 28  ω   -120.00 -26.00   0.50    1.29    --  -48.45 -77.00   0.00  188
 29  ω   -120.00 -33.00   0.50    1.29    --  -48.45 -57.00-120.00  174
 30  ω     95.00 178.00   0.50    5.16    --  107.75  38.00-180.00  166
 31  ω     95.00 178.00   0.50    5.16    --  107.75  19.00 -60.00  166
 32  ω     95.00 178.00   0.50    5.16    --  107.75  19.00-120.00  166
 33  ω     95.00 178.00   0.50    5.16    --  107.75  38.00  60.00  166
 34  ω     95.00 178.00   0.50    5.16    --  107.75  19.00 120.00  166
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0284203000
_diffrn_orient_matrix_UB_12      -0.0637575000
_diffrn_orient_matrix_UB_13      -0.0823550000
_diffrn_orient_matrix_UB_21      0.0342298000
_diffrn_orient_matrix_UB_22      -0.0918125000
_diffrn_orient_matrix_UB_23      0.0099433000
_diffrn_orient_matrix_UB_31      -0.1294672000
_diffrn_orient_matrix_UB_32      -0.0831114000
_diffrn_orient_matrix_UB_33      0.0037112000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10410
_reflns_number_total             11522
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.25a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.42.25a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.42.25a (Rigaku OD, 2021)'
_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)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.533
_refine_diff_density_min         -0.459
_refine_diff_density_rms         0.066
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     808
_refine_ls_number_reflns         11522
_refine_ls_number_restraints     247
_refine_ls_R_factor_all          0.0432
_refine_ls_R_factor_gt           0.0382
_refine_ls_restrained_S_all      1.053
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0455P)²+1.6688P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0912
_refine_ls_wR_factor_ref         0.0935
_refine_special_details          
'Fractional atom occupancies because the site where a small molecule is coordinated to Fe(I) is partially occupied by a carbonyl (C54, O13) and an acetonitrile (N1, C55, C56) through the crystal.'
_olex2_refinement_description    
;
1. Restrained distances
 C54-O13 = N1-C55
 1.14 with sigma of 0.01
 C55-C56
 1.45 with sigma of 0.01
 N1-C56
 2.6 with sigma of 0.01
 C023-C026 \\sim C60-C59
 with sigma of 0.02
 C023-C027 \\sim C60-C61
 with sigma of 0.02
 C026-C027 \\sim C59-C61
 with sigma of 0.04
 C024-C025 \\sim C62-C57
 with sigma of 0.02
 C024-C027 \\sim C62-C61
 with sigma of 0.02
 C024-C029 \\sim C62-C0
 with sigma of 0.04
 C025-C026 \\sim C57-C59
 with sigma of 0.04
 C025-C028 \\sim C57-C58
 with sigma of 0.02
 C026-C028 \\sim C59-C58
 with sigma of 0.02
 C024-C028 \\sim C62-C58
 with sigma of 0.04
 C027-C029 \\sim C61-C0
 with sigma of 0.02
 C025-C027 \\sim C57-C61
 with sigma of 0.04
 C023-C024 \\sim C60-C62
 with sigma of 0.04
 C023-C028 \\sim C60-C58
 with sigma of 0.04
 C023-C029 \\sim C60-C0
 with sigma of 0.04
2. Uiso/Uaniso restraints and constraints
C0 \\sim C028 \\sim C026 \\sim C61 \\sim C60 \\sim C025 \\sim C59 \\sim C024
\\sim C58 \\sim C027 \\sim C57 \\sim C62 \\sim C023 \\sim C029: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
Uanis(C023) = Uanis(C62)
Uanis(C54) = Uanis(N1)
Uanis(O13) = Uanis(C55)
3. Others
 Sof(C0)=Sof(H0A)=Sof(H0B)=Sof(H0C)=Sof(C61)=Sof(C62)=Sof(H62)=Sof(C57)=
 Sof(H57)=Sof(C58)=Sof(H58)=Sof(C59)=Sof(H59)=Sof(C60)=Sof(H60)=1-FVAR(1)
 Sof(C023)=Sof(H023)=Sof(C024)=Sof(H024)=Sof(C025)=Sof(H025)=Sof(C026)=
 Sof(H026)=Sof(C027)=Sof(C028)=Sof(H028)=Sof(C029)=Sof(H02A)=Sof(H02B)=
 Sof(H02C)=FVAR(1)
 Sof(N1)=Sof(C55)=Sof(C56)=Sof(H56A)=Sof(H56B)=Sof(H56C)=1-FVAR(2)
 Sof(C54)=Sof(O13)=FVAR(2)
4.a Secondary CH2 refined with riding coordinates:
 C17(H17A,H17B), C15(H15A,H15B), C16(H16A,H16B)
4.b Aromatic/amide H refined with riding coordinates:
 C31(H31), C28(H28), C29(H29), C43(H43), C27(H27), C35(H35), C49(H49),
 C25(H25), C41(H41), C19(H19), C40(H40), C37(H37), C47(H47), C34(H34), C32(H32),
  C33(H33), C26(H26), C39(H39), C46(H46), C50(H50), C44(H44), C53(H53),
 C38(H38), C45(H45), C20(H20), C23(H23), C51(H51), C52(H52), C22(H22), C21(H21),
  C023(H023), C024(H024), C025(H025), C026(H026), C028(H028), C62(H62),
 C57(H57), C58(H58), C59(H59), C60(H60)
4.c Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C029(H02A,H02B,H02C), C0(H0A,H0B,H0C), C56(H56A,H56B,H56C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.79671(3) 0.51765(3) 0.26936(2) 0.01451(8) Uani 1 1 d . . . . .
Fe2 Fe 0.42671(3) 0.07221(3) 0.22847(2) 0.01858(9) Uani 1 1 d . . . . .
Fe3 Fe 0.52374(3) 0.19469(3) 0.35998(2) 0.02057(9) Uani 1 1 d . . . . .
Fe4 Fe 0.36010(3) 0.21837(3) 0.30231(2) 0.02162(9) Uani 1 1 d . . . . .
P2 P 0.72754(5) 0.54198(5) 0.17209(3) 0.01530(11) Uani 1 1 d . . . . .
P3 P 0.95918(5) 0.54335(5) 0.22452(3) 0.01665(12) Uani 1 1 d . . . . .
P1 P 0.87266(5) 0.71478(5) 0.32756(3) 0.01734(12) Uani 1 1 d . . . . .
O1 O 0.64027(14) 0.45850(14) 0.30481(8) 0.0175(3) Uani 1 1 d . . . . .
O2 O 0.68343(14) 0.33638(13) 0.22754(8) 0.0174(3) Uani 1 1 d . . . . .
O12 O 0.27364(16) -0.01142(15) 0.33462(10) 0.0279(4) Uani 1 1 d . . . . .
O6 O 0.66719(17) 0.44378(16) 0.46257(10) 0.0309(4) Uani 1 1 d . . . . .
O3 O 0.61136(17) 0.07952(16) 0.14359(11) 0.0361(5) Uani 1 1 d . . . . .
O10 O 0.44295(19) 0.45940(18) 0.40968(12) 0.0395(5) Uani 1 1 d . . . . .
O5 O 0.34419(19) -0.18003(17) 0.21680(11) 0.0375(5) Uani 1 1 d . . . . .
O4 O 0.26574(19) 0.01813(19) 0.10020(11) 0.0381(5) Uani 1 1 d . . . . .
O7 O 0.72404(19) 0.1567(2) 0.32384(12) 0.0416(5) Uani 1 1 d . . . . .
O11 O 0.1196(2) 0.1157(2) 0.33607(15) 0.0541(7) Uani 1 1 d . . . . .
O9 O 0.3003(2) 0.2749(2) 0.17918(13) 0.0488(6) Uani 1 1 d . . . . .
O8 O 0.4758(2) 0.0768(2) 0.46932(12) 0.0487(6) Uani 1 1 d . . . . .
C36 C 0.5901(2) 0.5499(2) 0.16295(13) 0.0190(5) Uani 1 1 d . . . . .
C13 C 1.0389(2) 0.8507(2) 0.17165(13) 0.0232(5) Uani 1 1 d . . . . .
H13A H 1.003397 0.902526 0.175106 0.035 Uiso 1 1 calc R U . . .
H13B H 1.041988 0.815669 0.121207 0.035 Uiso 1 1 calc R U . . .
H13C H 1.119538 0.898960 0.200625 0.035 Uiso 1 1 calc R U . . .
C30 C 0.6933(2) 0.4168(2) 0.08810(12) 0.0186(4) Uani 1 1 d . . . . .
C31 C 0.7675(2) 0.4237(2) 0.03781(12) 0.0206(5) Uani 1 1 d . . . . .
H31 H 0.838346 0.497553 0.044936 0.025 Uiso 1 1 calc R U . . .
C12 C 0.3476(2) 0.0685(2) 0.31822(13) 0.0234(5) Uani 1 1 d . . . . .
C28 C 0.8537(2) 0.2076(2) 0.07414(13) 0.0229(5) Uani 1 1 d . . . . .
H28 H 0.787222 0.128368 0.060007 0.027 Uiso 1 1 calc R U . . .
C29 C 0.8559(2) 0.3007(2) 0.13061(13) 0.0207(5) Uani 1 1 d . . . . .
H29 H 0.791179 0.284867 0.155250 0.025 Uiso 1 1 calc R U . . .
C2 C 0.6129(2) 0.3494(2) 0.26906(11) 0.0165(4) Uani 1 1 d . . . . .
C48 C 0.9575(2) 0.7808(2) 0.42005(13) 0.0231(5) Uani 1 1 d . . . . .
C1 C 0.5124(2) 0.2468(2) 0.27907(12) 0.0187(4) Uani 1 1 d . . . . .
C17 C 0.9721(2) 0.8104(2) 0.28083(12) 0.0189(4) Uani 1 1 d . . . . .
H17A H 0.956424 0.878151 0.286465 0.023 Uiso 1 1 calc R U . . .
H17B H 1.054888 0.845700 0.305655 0.023 Uiso 1 1 calc R U . . .
C24 C 0.9526(2) 0.4170(2) 0.15101(13) 0.0198(5) Uani 1 1 d . . . . .
C14 C 0.9635(2) 0.7493(2) 0.19973(12) 0.0183(4) Uani 1 1 d . . . . .
C43 C 0.7386(2) 0.8268(2) 0.30622(14) 0.0252(5) Uani 1 1 d . . . . .
H43 H 0.789210 0.855861 0.274545 0.030 Uiso 1 1 calc R U . . .
C15 C 1.0203(2) 0.6675(2) 0.18796(12) 0.0187(4) Uani 1 1 d . . . . .
H15A H 1.106046 0.719551 0.209458 0.022 Uiso 1 1 calc R U . . .
H15B H 1.013705 0.631611 0.135441 0.022 Uiso 1 1 calc R U . . .
C18 C 1.0857(2) 0.5796(2) 0.28998(13) 0.0223(5) Uani 1 1 d . . . . .
C27 C 0.9484(2) 0.2301(2) 0.03842(14) 0.0264(5) Uani 1 1 d . . . . .
H27 H 0.946280 0.166506 -0.000502 0.032 Uiso 1 1 calc R U . . .
C35 C 0.5889(2) 0.3078(2) 0.07662(13) 0.0225(5) Uani 1 1 d . . . . .
H35 H 0.537406 0.302495 0.110343 0.027 Uiso 1 1 calc R U . . .
C6 C 0.6091(2) 0.3468(2) 0.42315(13) 0.0250(5) Uani 1 1 d . . . . .
C16 C 0.8352(2) 0.6809(2) 0.15659(12) 0.0188(4) Uani 1 1 d . . . . .
H16A H 0.838617 0.659121 0.104673 0.023 Uiso 1 1 calc R U . . .
H16B H 0.803547 0.737579 0.167330 0.023 Uiso 1 1 calc R U . . .
C49 C 1.0618(2) 0.8927(2) 0.44552(13) 0.0257(5) Uani 1 1 d . . . . .
H49 H 1.091178 0.938117 0.414639 0.031 Uiso 1 1 calc R U . . .
C25 C 1.0482(2) 0.4385(2) 0.11543(15) 0.0272(5) Uani 1 1 d . . . . .
H25 H 1.115160 0.517502 0.129603 0.033 Uiso 1 1 calc R U . . .
C42 C 0.7561(2) 0.7569(2) 0.34069(13) 0.0233(5) Uani 1 1 d . . . . .
C3 C 0.5448(2) 0.0824(2) 0.17983(14) 0.0252(5) Uani 1 1 d . . . . .
C41 C 0.5194(2) 0.5425(2) 0.21496(14) 0.0234(5) Uani 1 1 d . . . . .
H41 H 0.538840 0.528322 0.256555 0.028 Uiso 1 1 calc R U . . .
C19 C 1.1626(2) 0.6974(3) 0.33578(14) 0.0276(5) Uani 1 1 d . . . . .
H19 H 1.154250 0.762180 0.330925 0.033 Uiso 1 1 calc R U . . .
C40 C 0.4200(2) 0.5559(2) 0.20583(15) 0.0286(5) Uani 1 1 d . . . . .
H40 H 0.371596 0.550830 0.241315 0.034 Uiso 1 1 calc R U . . .
C37 C 0.5591(2) 0.5690(2) 0.10159(14) 0.0261(5) Uani 1 1 d . . . . .
H37 H 0.606174 0.572749 0.065425 0.031 Uiso 1 1 calc R U . . .
C47 C 0.6800(2) 0.7143(2) 0.38653(15) 0.0294(6) Uani 1 1 d . . . . .
H47 H 0.689430 0.665092 0.409599 0.035 Uiso 1 1 calc R U . . .
C34 C 0.5600(2) 0.2072(2) 0.01609(14) 0.0264(5) Uani 1 1 d . . . . .
H34 H 0.489022 0.133231 0.008551 0.032 Uiso 1 1 calc R U . . .
C32 C 0.7379(2) 0.3227(2) -0.02278(13) 0.0249(5) Uani 1 1 d . . . . .
H32 H 0.788539 0.327789 -0.056966 0.030 Uiso 1 1 calc R U . . .
C33 C 0.6349(3) 0.2151(2) -0.03331(13) 0.0284(6) Uani 1 1 d . . . . .
H33 H 0.615341 0.146164 -0.074543 0.034 Uiso 1 1 calc R U . . .
C8 C 0.4946(3) 0.1233(2) 0.42745(15) 0.0336(6) Uani 1 1 d . . . . .
C4 C 0.3271(2) 0.0405(2) 0.15167(14) 0.0257(5) Uani 1 1 d . . . . .
C26 C 1.0459(3) 0.3453(2) 0.05954(15) 0.0308(6) Uani 1 1 d . . . . .
H26 H 1.111430 0.360382 0.035655 0.037 Uiso 1 1 calc R U . . .
C10 C 0.4126(2) 0.3656(2) 0.36901(15) 0.0292(6) Uani 1 1 d . . . . .
C5 C 0.3751(2) -0.0828(2) 0.22040(14) 0.0257(5) Uani 1 1 d . . . . .
C39 C 0.3914(2) 0.5767(2) 0.14547(15) 0.0291(6) Uani 1 1 d . . . . .
H39 H 0.324163 0.586861 0.139933 0.035 Uiso 1 1 calc R U . . .
C46 C 0.5906(3) 0.7436(3) 0.39857(18) 0.0391(7) Uani 1 1 d . . . . .
H46 H 0.540206 0.715431 0.430542 0.047 Uiso 1 1 calc R U . . .
C50 C 1.1225(3) 0.9376(3) 0.51557(15) 0.0335(6) Uani 1 1 d . . . . .
H50 H 1.193806 1.013453 0.532301 0.040 Uiso 1 1 calc R U . . .
C44 C 0.6475(2) 0.8544(2) 0.31790(16) 0.0324(6) Uani 1 1 d . . . . .
H44 H 0.635811 0.901322 0.293826 0.039 Uiso 1 1 calc R U . . .
C53 C 0.9141(3) 0.7180(2) 0.46727(14) 0.0314(6) Uani 1 1 d . . . . .
H53 H 0.842181 0.642676 0.451123 0.038 Uiso 1 1 calc R U . . .
C38 C 0.4603(2) 0.5826(2) 0.09313(15) 0.0305(6) Uani 1 1 d . . . . .
H38 H 0.440015 0.595887 0.051396 0.037 Uiso 1 1 calc R U . . .
C45 C 0.5744(3) 0.8135(3) 0.36431(18) 0.0395(7) Uani 1 1 d . . . . .
H45 H 0.513071 0.833255 0.372789 0.047 Uiso 1 1 calc R U . . .
C7 C 0.6440(3) 0.1693(2) 0.33744(14) 0.0305(6) Uani 1 1 d . . . . .
C9 C 0.3228(2) 0.2535(2) 0.22759(16) 0.0318(6) Uani 1 1 d . . . . .
C20 C 1.2521(2) 0.7208(3) 0.38885(16) 0.0373(7) Uani 1 1 d . . . . .
H20 H 1.304167 0.801375 0.420098 0.045 Uiso 1 1 calc R U . . .
C11 C 0.2123(3) 0.1556(2) 0.32264(18) 0.0361(7) Uani 1 1 d . . . . .
C23 C 1.0995(2) 0.4852(3) 0.29745(16) 0.0312(6) Uani 1 1 d . . . . .
H23 H 1.047546 0.404278 0.266620 0.037 Uiso 1 1 calc R U . . .
C51 C 1.0804(3) 0.8735(3) 0.56138(15) 0.0394(7) Uani 1 1 d . . . . .
H51 H 1.123513 0.903891 0.609052 0.047 Uiso 1 1 calc R U . . .
C52 C 0.9749(3) 0.7643(3) 0.53736(15) 0.0397(7) Uani 1 1 d . . . . .
H52 H 0.944164 0.721085 0.569196 0.048 Uiso 1 1 calc R U . . .
C22 C 1.1897(3) 0.5101(3) 0.35018(18) 0.0416(8) Uani 1 1 d . . . . .
H22 H 1.199617 0.445968 0.354732 0.050 Uiso 1 1 calc R U . . .
C21 C 1.2648(3) 0.6269(3) 0.39592(17) 0.0416(8) Uani 1 1 d . . . . .
H21 H 1.325256 0.642810 0.432270 0.050 Uiso 1 1 calc R U . . .
C023 C 0.9192(8) -0.0247(11) 0.0784(4) 0.0447(14) Uani 0.791(5) 1 d D U P A 1
H023 H 0.996854 0.009961 0.068071 0.054 Uiso 0.791(5) 1 calc R U P A 1
C024 C 0.7849(5) -0.0272(5) 0.1592(3) 0.0424(11) Uani 0.791(5) 1 d D U P A 1
H024 H 0.769659 0.006763 0.204564 0.051 Uiso 0.791(5) 1 calc R U P A 1
C025 C 0.6951(5) -0.1300(4) 0.1092(3) 0.0434(10) Uani 0.791(5) 1 d D U P A 1
H025 H 0.617787 -0.166613 0.119867 0.052 Uiso 0.791(5) 1 calc R U P A 1
C026 C 0.8285(4) -0.1276(4) 0.0274(3) 0.0429(10) Uani 0.791(5) 1 d D U P A 1
H026 H 0.843358 -0.161295 -0.018166 0.051 Uiso 0.791(5) 1 calc R U P A 1
C027 C 0.8995(4) 0.0291(4) 0.1443(3) 0.0447(10) Uani 0.791(5) 1 d D U P A 1
C028 C 0.7166(4) -0.1815(4) 0.0424(3) 0.0447(10) Uani 0.791(5) 1 d D U P A 1
H028 H 0.654309 -0.253203 0.007675 0.054 Uiso 0.791(5) 1 calc R U P A 1
C029 C 0.9974(5) 0.1432(4) 0.1973(3) 0.0641(15) Uani 0.791(5) 1 d D U P A 1
H02A H 1.066528 0.133164 0.205361 0.096 Uiso 0.791(5) 1 calc R U P A 1
H02B H 0.970961 0.162372 0.242944 0.096 Uiso 0.791(5) 1 calc R U P A 1
H02C H 1.019304 0.209187 0.178478 0.096 Uiso 0.791(5) 1 calc R U P A 1
C0 C 0.7361(15) -0.2177(14) -0.0031(8) 0.049(4) Uani 0.209(5) 1 d D U P A 2
H0A H 0.772175 -0.198712 -0.043778 0.073 Uiso 0.209(5) 1 calc R U P A 2
H0B H 0.652715 -0.237851 -0.011894 0.073 Uiso 0.209(5) 1 calc R U P A 2
H0C H 0.740318 -0.286728 0.001884 0.073 Uiso 0.209(5) 1 calc R U P A 2
C61 C 0.8014(13) -0.1108(12) 0.0643(8) 0.0366(19) Uani 0.209(5) 1 d D U P A 2
C62 C 0.919(3) -0.022(4) 0.0704(17) 0.0447(14) Uani 0.209(5) 1 d D U P A 2
H62 H 0.955558 -0.026117 0.029525 0.054 Uiso 0.209(5) 1 calc R U P A 2
C57 C 0.9815(15) 0.0706(15) 0.1346(9) 0.056(3) Uani 0.209(5) 1 d D U P A 2
H57 H 1.063877 0.124635 0.140290 0.067 Uiso 0.209(5) 1 calc R U P A 2
C58 C 0.9209(16) 0.0841(16) 0.1923(10) 0.054(3) Uani 0.209(5) 1 d D U P A 2
H58 H 0.961588 0.150417 0.236191 0.065 Uiso 0.209(5) 1 calc R U P A 2
C59 C 0.8070(17) 0.0042(19) 0.1849(11) 0.049(3) Uani 0.209(5) 1 d D U P A 2
H59 H 0.766317 0.015994 0.223160 0.058 Uiso 0.209(5) 1 calc R U P A 2
C60 C 0.7476(17) -0.0944(18) 0.1236(9) 0.041(3) Uani 0.209(5) 1 d D U P A 2
H60 H 0.668050 -0.153114 0.121274 0.049 Uiso 0.209(5) 1 calc R U P A 2
C54 C 0.859(4) 0.492(4) 0.3423(17) 0.020(2) Uani 0.578(8) 1 d D . P B 1
O13 O 0.8945(18) 0.465(2) 0.3829(9) 0.027(2) Uani 0.578(8) 1 d D . P B 1
N1 N 0.854(5) 0.480(4) 0.3448(19) 0.020(2) Uani 0.422(8) 1 d D . P B 2
C55 C 0.885(4) 0.462(5) 0.3921(19) 0.027(2) Uani 0.422(8) 1 d D . P B 2
C56 C 0.9366(7) 0.4461(7) 0.4516(4) 0.037(2) Uani 0.422(8) 1 d D . P B 2
H56A H 0.914731 0.360947 0.439116 0.055 Uiso 0.422(8) 1 calc R U P B 2
H56B H 0.906653 0.470819 0.494795 0.055 Uiso 0.422(8) 1 calc R U P B 2
H56C H 1.023320 0.496059 0.460912 0.055 Uiso 0.422(8) 1 calc R U P B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 P2 2.2728(6) . ?
Fe1 P3 2.2230(7) . ?
Fe1 P1 2.2229(6) . ?
Fe1 O1 2.0341(16) . ?
Fe1 O2 2.0326(16) . ?
Fe1 C2 2.393(2) . ?
Fe1 C54 1.826(9) . ?
Fe1 N1 1.936(10) . ?
Fe2 Fe3 2.5355(5) . ?
Fe2 Fe4 2.5715(5) . ?
Fe2 C12 2.076(2) . ?
Fe2 C1 1.952(2) . ?
Fe2 C3 1.802(3) . ?
Fe2 C4 1.779(3) . ?
Fe2 C5 1.804(3) . ?
Fe3 Fe4 2.5698(5) . ?
Fe3 C12 2.057(3) . ?
Fe3 C1 1.952(2) . ?
Fe3 C6 1.799(3) . ?
Fe3 C8 1.810(3) . ?
Fe3 C7 1.782(3) . ?
Fe4 C12 2.046(2) . ?
Fe4 C1 1.925(2) . ?
Fe4 C10 1.798(3) . ?
Fe4 C9 1.796(3) . ?
Fe4 C11 1.810(3) . ?
P2 C36 1.840(2) . ?
P2 C30 1.837(2) . ?
P2 C16 1.852(2) . ?
P3 C24 1.835(2) . ?
P3 C15 1.847(2) . ?
P3 C18 1.839(2) . ?
P1 C48 1.838(2) . ?
P1 C17 1.837(2) . ?
P1 C42 1.839(3) . ?
O1 C2 1.279(3) . ?
O2 C2 1.281(3) . ?
O12 C12 1.196(3) . ?
O6 C6 1.146(3) . ?
O3 C3 1.143(3) . ?
O10 C10 1.138(3) . ?
O5 C5 1.142(3) . ?
O4 C4 1.147(3) . ?
O7 C7 1.151(3) . ?
O11 C11 1.142(4) . ?
O9 C9 1.144(4) . ?
O8 C8 1.143(4) . ?
C36 C41 1.390(3) . ?
C36 C37 1.398(3) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C13 C14 1.528(3) . ?
C30 C31 1.395(3) . ?
C30 C35 1.397(3) . ?
C31 H31 0.9500 . ?
C31 C32 1.392(3) . ?
C28 H28 0.9500 . ?
C28 C29 1.391(3) . ?
C28 C27 1.386(4) . ?
C29 H29 0.9500 . ?
C29 C24 1.390(3) . ?
C2 C1 1.457(3) . ?
C48 C49 1.396(4) . ?
C48 C53 1.395(4) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C14 1.544(3) . ?
C24 C25 1.395(3) . ?
C14 C15 1.545(3) . ?
C14 C16 1.542(3) . ?
C43 H43 0.9500 . ?
C43 C42 1.396(4) . ?
C43 C44 1.396(4) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C18 C19 1.391(4) . ?
C18 C23 1.398(4) . ?
C27 H27 0.9500 . ?
C27 C26 1.385(4) . ?
C35 H35 0.9500 . ?
C35 C34 1.390(3) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C49 H49 0.9500 . ?
C49 C50 1.383(4) . ?
C25 H25 0.9500 . ?
C25 C26 1.385(4) . ?
C42 C47 1.396(4) . ?
C41 H41 0.9500 . ?
C41 C40 1.395(3) . ?
C19 H19 0.9500 . ?
C19 C20 1.396(4) . ?
C40 H40 0.9500 . ?
C40 C39 1.381(4) . ?
C37 H37 0.9500 . ?
C37 C38 1.385(3) . ?
C47 H47 0.9500 . ?
C47 C46 1.388(4) . ?
C34 H34 0.9500 . ?
C34 C33 1.388(4) . ?
C32 H32 0.9500 . ?
C32 C33 1.382(4) . ?
C33 H33 0.9500 . ?
C26 H26 0.9500 . ?
C39 H39 0.9500 . ?
C39 C38 1.382(4) . ?
C46 H46 0.9500 . ?
C46 C45 1.387(5) . ?
C50 H50 0.9500 . ?
C50 C51 1.380(4) . ?
C44 H44 0.9500 . ?
C44 C45 1.378(4) . ?
C53 H53 0.9500 . ?
C53 C52 1.382(4) . ?
C38 H38 0.9500 . ?
C45 H45 0.9500 . ?
C20 H20 0.9500 . ?
C20 C21 1.380(5) . ?
C23 H23 0.9500 . ?
C23 C22 1.390(4) . ?
C51 H51 0.9500 . ?
C51 C52 1.385(4) . ?
C52 H52 0.9500 . ?
C22 H22 0.9500 . ?
C22 C21 1.379(5) . ?
C21 H21 0.9500 . ?
C023 H023 0.9500 . ?
C023 C026 1.379(8) . ?
C023 C027 1.384(9) . ?
C024 H024 0.9500 . ?
C024 C025 1.366(7) . ?
C024 C027 1.404(7) . ?
C025 H025 0.9500 . ?
C025 C028 1.400(7) . ?
C026 H026 0.9500 . ?
C026 C028 1.373(6) . ?
C027 C029 1.488(7) . ?
C028 H028 0.9500 . ?
C029 H02A 0.9800 . ?
C029 H02B 0.9800 . ?
C029 H02C 0.9800 . ?
C0 H0A 0.9800 . ?
C0 H0B 0.9800 . ?
C0 H0C 0.9800 . ?
C0 C61 1.491(16) . ?
C61 C62 1.400(19) . ?
C61 C60 1.394(17) . ?
C62 H62 0.9500 . ?
C62 C57 1.373(18) . ?
C57 H57 0.9500 . ?
C57 C58 1.417(17) . ?
C58 H58 0.9500 . ?
C58 C59 1.330(17) . ?
C59 H59 0.9500 . ?
C59 C60 1.364(17) . ?
C60 H60 0.9500 . ?
C54 O13 1.140(8) . ?
N1 C55 1.145(8) . ?
C55 C56 1.454(9) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?

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
P2 Fe1 C2 95.86(5) . . ?
P3 Fe1 P2 88.56(2) . . ?
P3 Fe1 C2 136.31(5) . . ?
P1 Fe1 P2 88.19(2) . . ?
P1 Fe1 P3 92.82(2) . . ?
P1 Fe1 C2 130.66(5) . . ?
O1 Fe1 P2 95.19(5) . . ?
O1 Fe1 P3 168.31(5) . . ?
O1 Fe1 P1 98.35(5) . . ?
O1 Fe1 C2 32.32(7) . . ?
O2 Fe1 P2 90.62(5) . . ?
O2 Fe1 P3 104.42(5) . . ?
O2 Fe1 P1 162.68(5) . . ?
O2 Fe1 O1 64.54(6) . . ?
O2 Fe1 C2 32.38(7) . . ?
C54 Fe1 P2 175.0(15) . . ?
C54 Fe1 P3 87.2(16) . . ?
C54 Fe1 P1 94.7(13) . . ?
C54 Fe1 O1 88.5(16) . . ?
C54 Fe1 O2 87.8(13) . . ?
C54 Fe1 C2 85.4(14) . . ?
N1 Fe1 P2 173.6(15) . . ?
N1 Fe1 P3 89.0(17) . . ?
N1 Fe1 P1 97.8(14) . . ?
N1 Fe1 O1 86.1(17) . . ?
N1 Fe1 O2 84.3(14) . . ?
N1 Fe1 C2 81.9(16) . . ?
Fe3 Fe2 Fe4 60.417(14) . . ?
C12 Fe2 Fe3 51.81(7) . . ?
C12 Fe2 Fe4 50.88(7) . . ?
C1 Fe2 Fe3 49.51(7) . . ?
C1 Fe2 Fe4 48.00(7) . . ?
C1 Fe2 C12 83.98(10) . . ?
C3 Fe2 Fe3 106.72(8) . . ?
C3 Fe2 Fe4 136.74(8) . . ?
C3 Fe2 C12 154.21(11) . . ?
C3 Fe2 C1 90.99(10) . . ?
C3 Fe2 C5 94.12(11) . . ?
C4 Fe2 Fe3 148.51(8) . . ?
C4 Fe2 Fe4 88.24(8) . . ?
C4 Fe2 C12 111.77(11) . . ?
C4 Fe2 C1 108.05(10) . . ?
C4 Fe2 C3 93.86(12) . . ?
C4 Fe2 C5 96.68(12) . . ?
C5 Fe2 Fe3 105.11(8) . . ?
C5 Fe2 Fe4 128.58(8) . . ?
C5 Fe2 C12 80.53(10) . . ?
C5 Fe2 C1 154.35(11) . . ?
Fe2 Fe3 Fe4 60.485(15) . . ?
C12 Fe3 Fe2 52.50(7) . . ?
C12 Fe3 Fe4 51.03(7) . . ?
C1 Fe3 Fe2 49.49(7) . . ?
C1 Fe3 Fe4 48.03(7) . . ?
C1 Fe3 C12 84.48(10) . . ?
C6 Fe3 Fe2 143.09(8) . . ?
C6 Fe3 Fe4 97.81(8) . . ?
C6 Fe3 C12 137.64(11) . . ?
C6 Fe3 C1 93.62(10) . . ?
C6 Fe3 C8 95.39(12) . . ?
C8 Fe3 Fe2 120.99(9) . . ?
C8 Fe3 Fe4 119.48(10) . . ?
C8 Fe3 C12 81.40(12) . . ?
C8 Fe3 C1 165.71(12) . . ?
C7 Fe3 Fe2 85.50(9) . . ?
C7 Fe3 Fe4 140.04(9) . . ?
C7 Fe3 C12 124.12(11) . . ?
C7 Fe3 C1 94.58(11) . . ?
C7 Fe3 C6 98.23(12) . . ?
C7 Fe3 C8 95.08(13) . . ?
Fe3 Fe4 Fe2 59.099(14) . . ?
C12 Fe4 Fe2 51.93(7) . . ?
C12 Fe4 Fe3 51.40(7) . . ?
C1 Fe4 Fe2 48.90(7) . . ?
C1 Fe4 Fe3 48.95(7) . . ?
C1 Fe4 C12 85.47(10) . . ?
C10 Fe4 Fe2 143.70(8) . . ?
C10 Fe4 Fe3 91.66(9) . . ?
C10 Fe4 C12 127.39(12) . . ?
C10 Fe4 C1 96.31(11) . . ?
C10 Fe4 C11 94.41(12) . . ?
C9 Fe4 Fe2 95.29(9) . . ?
C9 Fe4 Fe3 141.13(9) . . ?
C9 Fe4 C12 136.31(11) . . ?
C9 Fe4 C1 92.29(12) . . ?
C9 Fe4 C10 96.25(12) . . ?
C9 Fe4 C11 95.75(14) . . ?
C11 Fe4 Fe2 118.47(9) . . ?
C11 Fe4 Fe3 121.56(10) . . ?
C11 Fe4 C12 80.64(11) . . ?
C11 Fe4 C1 165.81(11) . . ?
C36 P2 Fe1 122.95(8) . . ?
C36 P2 C16 101.32(10) . . ?
C30 P2 Fe1 112.22(7) . . ?
C30 P2 C36 99.53(10) . . ?
C30 P2 C16 105.65(11) . . ?
C16 P2 Fe1 113.10(7) . . ?
C24 P3 Fe1 119.02(8) . . ?
C24 P3 C15 102.49(11) . . ?
C24 P3 C18 100.55(11) . . ?
C15 P3 Fe1 114.46(7) . . ?
C18 P3 Fe1 114.47(8) . . ?
C18 P3 C15 103.72(11) . . ?
C48 P1 Fe1 118.58(8) . . ?
C48 P1 C42 101.36(11) . . ?
C17 P1 Fe1 114.04(8) . . ?
C17 P1 C48 104.07(11) . . ?
C17 P1 C42 105.49(11) . . ?
C42 P1 Fe1 111.79(8) . . ?
C2 O1 Fe1 89.45(13) . . ?
C2 O2 Fe1 89.47(13) . . ?
C41 C36 P2 123.21(18) . . ?
C41 C36 C37 119.3(2) . . ?
C37 C36 P2 117.41(18) . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C14 C13 H13A 109.5 . . ?
C14 C13 H13B 109.5 . . ?
C14 C13 H13C 109.5 . . ?
C31 C30 P2 123.70(18) . . ?
C31 C30 C35 119.3(2) . . ?
C35 C30 P2 116.96(18) . . ?
C30 C31 H31 119.9 . . ?
C32 C31 C30 120.1(2) . . ?
C32 C31 H31 119.9 . . ?
Fe3 C12 Fe2 75.69(9) . . ?
Fe4 C12 Fe2 77.19(9) . . ?
Fe4 C12 Fe3 77.56(9) . . ?
O12 C12 Fe2 133.23(18) . . ?
O12 C12 Fe3 134.7(2) . . ?
O12 C12 Fe4 134.5(2) . . ?
C29 C28 H28 119.9 . . ?
C27 C28 H28 119.9 . . ?
C27 C28 C29 120.2(2) . . ?
C28 C29 H29 120.0 . . ?
C24 C29 C28 120.0(2) . . ?
C24 C29 H29 120.0 . . ?
O1 C2 Fe1 58.22(11) . . ?
O1 C2 O2 116.0(2) . . ?
O1 C2 C1 121.7(2) . . ?
O2 C2 Fe1 58.15(11) . . ?
O2 C2 C1 122.16(19) . . ?
C1 C2 Fe1 170.22(16) . . ?
C49 C48 P1 122.72(19) . . ?
C53 C48 P1 118.57(19) . . ?
C53 C48 C49 118.7(2) . . ?
Fe2 C1 Fe3 81.00(9) . . ?
Fe4 C1 Fe2 83.11(9) . . ?
Fe4 C1 Fe3 83.02(9) . . ?
C2 C1 Fe2 135.21(17) . . ?
C2 C1 Fe3 121.66(16) . . ?
C2 C1 Fe4 133.47(17) . . ?
P1 C17 H17A 108.0 . . ?
P1 C17 H17B 108.0 . . ?
H17A C17 H17B 107.3 . . ?
C14 C17 P1 117.11(16) . . ?
C14 C17 H17A 108.0 . . ?
C14 C17 H17B 108.0 . . ?
C29 C24 P3 121.75(18) . . ?
C29 C24 C25 119.4(2) . . ?
C25 C24 P3 118.82(19) . . ?
C13 C14 C17 106.53(18) . . ?
C13 C14 C15 106.28(19) . . ?
C13 C14 C16 108.11(18) . . ?
C17 C14 C15 111.03(18) . . ?
C16 C14 C17 112.49(19) . . ?
C16 C14 C15 112.00(18) . . ?
C42 C43 H43 119.7 . . ?
C44 C43 H43 119.7 . . ?
C44 C43 C42 120.6(3) . . ?
P3 C15 H15A 107.9 . . ?
P3 C15 H15B 107.9 . . ?
C14 C15 P3 117.49(16) . . ?
C14 C15 H15A 107.9 . . ?
C14 C15 H15B 107.9 . . ?
H15A C15 H15B 107.2 . . ?
C19 C18 P3 121.68(19) . . ?
C19 C18 C23 119.2(2) . . ?
C23 C18 P3 119.0(2) . . ?
C28 C27 H27 120.0 . . ?
C26 C27 C28 119.9(2) . . ?
C26 C27 H27 120.0 . . ?
C30 C35 H35 119.8 . . ?
C34 C35 C30 120.3(2) . . ?
C34 C35 H35 119.8 . . ?
O6 C6 Fe3 177.5(2) . . ?
P2 C16 H16A 107.9 . . ?
P2 C16 H16B 107.9 . . ?
C14 C16 P2 117.52(16) . . ?
C14 C16 H16A 107.9 . . ?
C14 C16 H16B 107.9 . . ?
H16A C16 H16B 107.2 . . ?
C48 C49 H49 119.9 . . ?
C50 C49 C48 120.2(2) . . ?
C50 C49 H49 119.9 . . ?
C24 C25 H25 119.9 . . ?
C26 C25 C24 120.3(2) . . ?
C26 C25 H25 119.9 . . ?
C43 C42 P1 123.42(19) . . ?
C43 C42 C47 118.7(2) . . ?
C47 C42 P1 117.9(2) . . ?
O3 C3 Fe2 173.3(2) . . ?
C36 C41 H41 120.1 . . ?
C36 C41 C40 119.7(2) . . ?
C40 C41 H41 120.1 . . ?
C18 C19 H19 119.8 . . ?
C18 C19 C20 120.3(3) . . ?
C20 C19 H19 119.8 . . ?
C41 C40 H40 119.8 . . ?
C39 C40 C41 120.4(2) . . ?
C39 C40 H40 119.8 . . ?
C36 C37 H37 119.8 . . ?
C38 C37 C36 120.5(2) . . ?
C38 C37 H37 119.8 . . ?
C42 C47 H47 119.8 . . ?
C46 C47 C42 120.3(3) . . ?
C46 C47 H47 119.8 . . ?
C35 C34 H34 120.1 . . ?
C33 C34 C35 119.9(2) . . ?
C33 C34 H34 120.1 . . ?
C31 C32 H32 119.9 . . ?
C33 C32 C31 120.1(2) . . ?
C33 C32 H32 119.9 . . ?
C34 C33 H33 119.9 . . ?
C32 C33 C34 120.3(2) . . ?
C32 C33 H33 119.9 . . ?
O8 C8 Fe3 179.1(3) . . ?
O4 C4 Fe2 176.9(2) . . ?
C27 C26 H26 119.9 . . ?
C25 C26 C27 120.1(2) . . ?
C25 C26 H26 119.9 . . ?
O10 C10 Fe4 177.3(3) . . ?
O5 C5 Fe2 178.4(3) . . ?
C40 C39 H39 119.9 . . ?
C40 C39 C38 120.2(2) . . ?
C38 C39 H39 119.9 . . ?
C47 C46 H46 119.7 . . ?
C45 C46 C47 120.5(3) . . ?
C45 C46 H46 119.7 . . ?
C49 C50 H50 119.7 . . ?
C51 C50 C49 120.6(3) . . ?
C51 C50 H50 119.7 . . ?
C43 C44 H44 119.9 . . ?
C45 C44 C43 120.1(3) . . ?
C45 C44 H44 119.9 . . ?
C48 C53 H53 119.7 . . ?
C52 C53 C48 120.6(3) . . ?
C52 C53 H53 119.7 . . ?
C37 C38 H38 120.0 . . ?
C39 C38 C37 119.9(3) . . ?
C39 C38 H38 120.0 . . ?
C46 C45 H45 120.1 . . ?
C44 C45 C46 119.8(3) . . ?
C44 C45 H45 120.1 . . ?
O7 C7 Fe3 177.9(3) . . ?
O9 C9 Fe4 178.6(3) . . ?
C19 C20 H20 120.0 . . ?
C21 C20 C19 120.0(3) . . ?
C21 C20 H20 120.0 . . ?
O11 C11 Fe4 179.2(3) . . ?
C18 C23 H23 120.1 . . ?
C22 C23 C18 119.8(3) . . ?
C22 C23 H23 120.1 . . ?
C50 C51 H51 120.2 . . ?
C50 C51 C52 119.5(3) . . ?
C52 C51 H51 120.2 . . ?
C53 C52 C51 120.3(3) . . ?
C53 C52 H52 119.9 . . ?
C51 C52 H52 119.9 . . ?
C23 C22 H22 119.6 . . ?
C21 C22 C23 120.7(3) . . ?
C21 C22 H22 119.6 . . ?
C20 C21 H21 120.0 . . ?
C22 C21 C20 119.9(3) . . ?
C22 C21 H21 120.0 . . ?
C026 C023 H023 119.3 . . ?
C026 C023 C027 121.4(6) . . ?
C027 C023 H023 119.3 . . ?
C025 C024 H024 119.6 . . ?
C025 C024 C027 120.9(5) . . ?
C027 C024 H024 119.6 . . ?
C024 C025 H025 119.9 . . ?
C024 C025 C028 120.1(5) . . ?
C028 C025 H025 119.9 . . ?
C023 C026 H026 120.0 . . ?
C028 C026 C023 120.1(5) . . ?
C028 C026 H026 120.0 . . ?
C023 C027 C024 117.9(5) . . ?
C023 C027 C029 120.5(5) . . ?
C024 C027 C029 121.5(5) . . ?
C025 C028 H028 120.2 . . ?
C026 C028 C025 119.5(5) . . ?
C026 C028 H028 120.2 . . ?
C027 C029 H02A 109.5 . . ?
C027 C029 H02B 109.5 . . ?
C027 C029 H02C 109.5 . . ?
H02A C029 H02B 109.5 . . ?
H02A C029 H02C 109.5 . . ?
H02B C029 H02C 109.5 . . ?
H0A C0 H0B 109.5 . . ?
H0A C0 H0C 109.5 . . ?
H0B C0 H0C 109.5 . . ?
C61 C0 H0A 109.5 . . ?
C61 C0 H0B 109.5 . . ?
C61 C0 H0C 109.5 . . ?
C62 C61 C0 121.3(16) . . ?
C60 C61 C0 121.3(14) . . ?
C60 C61 C62 117.3(15) . . ?
C61 C62 H62 119.6 . . ?
C57 C62 C61 120.9(19) . . ?
C57 C62 H62 119.6 . . ?
C62 C57 H57 120.6 . . ?
C62 C57 C58 118.7(17) . . ?
C58 C57 H57 120.6 . . ?
C57 C58 H58 120.0 . . ?
C59 C58 C57 120.1(17) . . ?
C59 C58 H58 120.0 . . ?
C58 C59 H59 119.4 . . ?
C58 C59 C60 121.3(19) . . ?
C60 C59 H59 119.4 . . ?
C61 C60 H60 119.4 . . ?
C59 C60 C61 121.2(17) . . ?
C59 C60 H60 119.4 . . ?
O13 C54 Fe1 173(4) . . ?
C55 N1 Fe1 176(5) . . ?
N1 C55 C56 174(5) . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?

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 C36 C41 0.5(2) . . . . ?
Fe1 P2 C36 C37 177.96(15) . . . . ?
Fe1 P2 C30 C31 -101.56(19) . . . . ?
Fe1 P2 C30 C35 75.73(18) . . . . ?
Fe1 P2 C16 C14 11.37(19) . . . . ?
Fe1 P3 C24 C29 -10.7(2) . . . . ?
Fe1 P3 C24 C25 170.04(16) . . . . ?
Fe1 P3 C15 C14 6.91(19) . . . . ?
Fe1 P3 C18 C19 -84.2(2) . . . . ?
Fe1 P3 C18 C23 91.0(2) . . . . ?
Fe1 P1 C48 C49 139.30(19) . . . . ?
Fe1 P1 C48 C53 -42.4(2) . . . . ?
Fe1 P1 C17 C14 17.95(19) . . . . ?
Fe1 P1 C42 C43 -111.7(2) . . . . ?
Fe1 P1 C42 C47 67.0(2) . . . . ?
Fe1 O1 C2 O2 -7.27(19) . . . . ?
Fe1 O1 C2 C1 168.49(19) . . . . ?
Fe1 O2 C2 O1 7.27(19) . . . . ?
Fe1 O2 C2 C1 -168.47(19) . . . . ?
P2 C36 C41 C40 176.49(19) . . . . ?
P2 C36 C37 C38 -176.5(2) . . . . ?
P2 C30 C31 C32 176.75(17) . . . . ?
P2 C30 C35 C34 -176.79(18) . . . . ?
P3 C24 C25 C26 -179.7(2) . . . . ?
P3 C18 C19 C20 174.8(2) . . . . ?
P3 C18 C23 C22 -175.5(2) . . . . ?
P1 C48 C49 C50 -179.5(2) . . . . ?
P1 C48 C53 C52 -179.9(2) . . . . ?
P1 C17 C14 C13 170.91(16) . . . . ?
P1 C17 C14 C15 -73.8(2) . . . . ?
P1 C17 C14 C16 52.6(2) . . . . ?
P1 C42 C47 C46 179.8(2) . . . . ?
O1 C2 C1 Fe2 169.09(17) . . . . ?
O1 C2 C1 Fe3 -79.8(2) . . . . ?
O1 C2 C1 Fe4 33.0(3) . . . . ?
O2 C2 C1 Fe2 -15.4(4) . . . . ?
O2 C2 C1 Fe3 95.7(2) . . . . ?
O2 C2 C1 Fe4 -151.49(18) . . . . ?
C36 P2 C30 C31 126.8(2) . . . . ?
C36 P2 C30 C35 -55.90(19) . . . . ?
C36 P2 C16 C14 144.87(17) . . . . ?
C36 C41 C40 C39 0.0(4) . . . . ?
C36 C37 C38 C39 -0.3(4) . . . . ?
C13 C14 C15 P3 174.10(16) . . . . ?
C13 C14 C16 P2 173.24(16) . . . . ?
C30 P2 C36 C41 124.9(2) . . . . ?
C30 P2 C36 C37 -57.6(2) . . . . ?
C30 P2 C16 C14 -111.75(18) . . . . ?
C30 C31 C32 C33 -0.1(3) . . . . ?
C30 C35 C34 C33 -0.2(4) . . . . ?
C31 C30 C35 C34 0.6(3) . . . . ?
C31 C32 C33 C34 0.5(4) . . . . ?
C28 C29 C24 P3 179.35(17) . . . . ?
C28 C29 C24 C25 -1.4(3) . . . . ?
C28 C27 C26 C25 -1.1(4) . . . . ?
C29 C28 C27 C26 0.7(4) . . . . ?
C29 C24 C25 C26 1.0(4) . . . . ?
C48 P1 C17 C14 148.63(17) . . . . ?
C48 P1 C42 C43 121.0(2) . . . . ?
C48 P1 C42 C47 -60.3(2) . . . . ?
C48 C49 C50 C51 -0.6(4) . . . . ?
C48 C53 C52 C51 -0.6(5) . . . . ?
C17 P1 C48 C49 11.4(2) . . . . ?
C17 P1 C48 C53 -170.4(2) . . . . ?
C17 P1 C42 C43 12.7(2) . . . . ?
C17 P1 C42 C47 -168.55(19) . . . . ?
C17 C14 C15 P3 58.6(2) . . . . ?
C17 C14 C16 P2 -69.4(2) . . . . ?
C24 P3 C15 C14 137.20(17) . . . . ?
C24 P3 C18 C19 147.0(2) . . . . ?
C24 P3 C18 C23 -37.8(2) . . . . ?
C24 C25 C26 C27 0.3(4) . . . . ?
C43 C42 C47 C46 -1.4(4) . . . . ?
C43 C44 C45 C46 -0.9(4) . . . . ?
C15 P3 C24 C29 -138.13(19) . . . . ?
C15 P3 C24 C25 42.6(2) . . . . ?
C15 P3 C18 C19 41.2(2) . . . . ?
C15 P3 C18 C23 -143.6(2) . . . . ?
C15 C14 C16 P2 56.5(2) . . . . ?
C18 P3 C24 C29 115.1(2) . . . . ?
C18 P3 C24 C25 -64.2(2) . . . . ?
C18 P3 C15 C14 -118.49(18) . . . . ?
C18 C19 C20 C21 0.2(4) . . . . ?
C18 C23 C22 C21 0.9(4) . . . . ?
C27 C28 C29 C24 0.5(3) . . . . ?
C35 C30 C31 C32 -0.5(3) . . . . ?
C35 C34 C33 C32 -0.4(4) . . . . ?
C16 P2 C36 C41 -126.9(2) . . . . ?
C16 P2 C36 C37 50.6(2) . . . . ?
C16 P2 C30 C31 22.1(2) . . . . ?
C16 P2 C30 C35 -160.59(17) . . . . ?
C16 C14 C15 P3 -68.0(2) . . . . ?
C49 C48 C53 C52 -1.6(4) . . . . ?
C49 C50 C51 C52 -1.5(5) . . . . ?
C42 P1 C48 C49 -98.0(2) . . . . ?
C42 P1 C48 C53 80.3(2) . . . . ?
C42 P1 C17 C14 -105.10(18) . . . . ?
C42 C43 C44 C45 0.6(4) . . . . ?
C42 C47 C46 C45 1.2(4) . . . . ?
C41 C36 C37 C38 1.1(4) . . . . ?
C41 C40 C39 C38 0.9(4) . . . . ?
C19 C18 C23 C22 -0.1(4) . . . . ?
C19 C20 C21 C22 0.5(5) . . . . ?
C40 C39 C38 C37 -0.7(4) . . . . ?
C37 C36 C41 C40 -1.0(4) . . . . ?
C47 C46 C45 C44 0.0(5) . . . . ?
C50 C51 C52 C53 2.1(5) . . . . ?
C44 C43 C42 P1 179.23(19) . . . . ?
C44 C43 C42 C47 0.5(4) . . . . ?
C53 C48 C49 C50 2.2(4) . . . . ?
C23 C18 C19 C20 -0.4(4) . . . . ?
C23 C22 C21 C20 -1.0(5) . . . . ?
C023 C026 C028 C025 1.1(11) . . . . ?
C024 C025 C028 C026 -0.3(7) . . . . ?
C025 C024 C027 C023 -1.7(11) . . . . ?
C025 C024 C027 C029 178.1(4) . . . . ?
C026 C023 C027 C024 2.6(18) . . . . ?
C026 C023 C027 C029 -177.2(10) . . . . ?
C027 C023 C026 C028 -2.4(19) . . . . ?
C027 C024 C025 C028 0.6(7) . . . . ?
C0 C61 C62 C57 -175(4) . . . . ?
C0 C61 C60 C59 -179.1(18) . . . . ?
C61 C62 C57 C58 -8(8) . . . . ?
C62 C61 C60 C59 0(4) . . . . ?
C62 C57 C58 C59 4(4) . . . . ?
C57 C58 C59 C60 3(3) . . . . ?
C58 C59 C60 C61 -5(3) . . . . ?
C60 C61 C62 C57 6(8) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.523
_oxdiff_exptl_absorpt_empirical_full_min 0.615

# start Validation Reply Form
_vrf_PLAT041_compound9           
;
PROBLEM: Calc. and Reported SumFormula Strings Differ Please Check
RESPONSE: Difference in sig figs, strings are equivalent
;
_vrf_PLAT042_compound9           
;
PROBLEM: Calc. and Reported MoietyFormula Strings Differ Please Check
RESPONSE: Rounding error, strings are equivalent
;
_vrf_PLAT077_compound9           
;
PROBLEM: Unitcell Contains Non-integer Number of Atoms .. Please Check
RESPONSE: Partial occupancy of CO vs MeCN at Fe1 in lattice
;
_vrf_PLAT220_compound9           
;
PROBLEM: NonSolvent Resd 1 O Ueq(max)/Ueq(min) Range 3.1 Ratio
RESPONSE: ...
;
_vrf_PLAT250_compound9           
;
PROBLEM: Large U3/U1 Ratio for Average U(i,j) Tensor .... 2.6 Note
RESPONSE: ...
;
_vrf_PLAT911_compound9           
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L= 0.600 44 Report
RESPONSE: ...
;
# end Validation Reply Form
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_compound3
_database_code_depnum_ccdc_archive 'CCDC 2267258'
loop_
_audit_author_name
_audit_author_address
'Vincent M. Lynch'
;University of Texas at Austin
United States of America
;
_audit_update_record             
;
2023-06-02 deposited with the CCDC.	2024-06-03 downloaded from the CCDC.
;
_audit_creation_date             2023-01-16
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        Fe5(mu5-C)(CO)14(PPh3)
_chemical_formula_moiety         'C33 H15 Fe5 O14 P'
_chemical_formula_sum            'C33 H15 Fe5 O14 P'
_chemical_formula_weight         945.67
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Fe C O  P '
_chemical_oxdiff_usercomment     'pentane wash elution 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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           7
_space_group_name_H-M_alt        'P 1 n 1'
_space_group_name_Hall           'P -2yac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x+1/2, -y, z+1/2'

_cell_length_a                   9.5978(2)
_cell_length_b                   11.8597(2)
_cell_length_c                   14.5875(3)
_cell_angle_alpha                90
_cell_angle_beta                 90.663(2)
_cell_angle_gamma                90
_cell_volume                     1660.34(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    24703
_cell_measurement_temperature    100.0(8)
_cell_measurement_theta_max      75.8370
_cell_measurement_theta_min      3.0040
_shelx_estimated_absorpt_T_max   0.172
_shelx_estimated_absorpt_T_min   0.018
_exptl_absorpt_coefficient_mu    18.203
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.38598
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.115a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark black'
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.892
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             940
_exptl_crystal_preparation       
'Reaction of Fe6^0 with 9 equivalents of triphenylphosphine'
_exptl_crystal_recrystallization_method 
'grown by slow evaporation of a diethylether solution at -20 Celsius'
_exptl_crystal_size_max          1.145
_exptl_crystal_size_mid          0.688
_exptl_crystal_size_min          0.149
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0541
_diffrn_reflns_av_unetI/netI     0.0297
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            29237
_diffrn_reflns_point_group_measured_fraction_full 0.964
_diffrn_reflns_point_group_measured_fraction_max 0.931
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.819
_diffrn_reflns_theta_min         3.727
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.0(8)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -69.00  24.00   0.50    4.00    --  -48.29  74.00-142.00  186
  2  ω   -119.00 -28.00   0.50    4.00    --  -48.29 -74.00  89.00  182
  3  ω    -23.00  69.00   0.50    4.00    --   48.29 -74.00  89.00  184
  4  ω   -102.00 -32.00   0.50   12.00    -- -104.52  74.00-142.00  140
  5  ω   -177.00 -84.00   0.50   12.00    -- -104.52 -74.00  89.00  186
  6  ω     32.00  96.00   0.50   12.00    --  104.52 -74.00  89.00  128
  7  ω   -119.00 -87.00   0.50    4.00    --  -48.29-125.00 -60.00   64
  8  ω    -45.00  24.00   0.50    4.00    --  -48.29  38.00  30.00  138
  9  ω    -25.00  20.00   0.50    4.00    --   48.29 -19.00 150.00   90
 10  ω    -25.00  20.00   0.50    4.00    --   48.29 -19.00 120.00   90
 11  ω    -25.00  20.00   0.50    4.00    --   48.29 -19.00  90.00   90
 12  ω     28.00 120.00   0.50    4.00    --   48.29  74.00-142.00  184
 13  ω   -177.00-100.00   0.50   12.00    -- -104.52 -77.00-120.00  154
 14  ω   -106.00 -32.00   0.50   12.00    -- -104.52  93.00  24.77  148
 15  ω   -107.00 -32.00   0.50   12.00    -- -104.52 103.00 165.05  150
 16  ω   -177.00 -94.00   0.50   12.00    -- -104.52 -15.00-120.00  166
 17  ω   -177.00 -91.00   0.50   12.00    -- -104.52 -61.00-180.00  172
 18  ω    -75.00 -32.00   0.50   12.00    -- -104.52  61.00  60.00   86
 19  ω    100.00 177.00   0.50   12.00    --  104.52  77.00 -60.00  154
 20  ω     32.00  69.00   0.50   12.00    --  104.52 -61.00  90.00   74
 21  ω     32.00 105.00   0.50   12.00    --  104.52 -95.00 -60.00  146
 22  ω     32.00 105.00   0.50   12.00    --  104.52 -95.00   0.00  146
 23  ω     32.00 105.00   0.50   12.00    --  104.52 -95.00  60.00  146
 24  ω     84.00 177.00   0.50   12.00    --  104.52  74.00-142.00  186
 25  ω     32.00 105.00   0.50   12.00    --  104.52 -95.00-120.00  146
 26  ω     32.00 111.00   0.50   12.00    --  104.52-125.00  60.00  158
 27  ω     32.00  69.00   0.50   12.00    --  104.52 -61.00-120.00   74
 28  ω     32.00 105.00   0.50   12.00    --  104.52 -95.00-150.00  146
 29  ω     32.00  69.00   0.50   12.00    --  104.52 -61.00 120.00   74
 30  ω     32.00  69.00   0.50   12.00    --  104.52 -61.00-150.00   74
 31  ω     32.00 105.00   0.50   12.00    --  104.52 -95.00  90.00  146
 32  ω    100.00 177.00   0.50   12.00    --  104.52  77.00  90.00  154
 33  ω     94.00 177.00   0.50   12.00    --  104.52  45.00 -60.00  166
 34  ω     35.00 120.00   0.50    4.00    --   48.29  55.00 158.41  170
 35  ω     35.00 120.00   0.50    4.00    --   48.29  54.00 -48.66  170
 36  ω     36.00 120.00   0.50    4.00    --   48.29  53.00  84.83  168
 37  ω     35.00 120.00   0.50    4.00    --   48.29  56.00  33.73  170
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at home/near, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0982688000
_diffrn_orient_matrix_UB_12      -0.0421286000
_diffrn_orient_matrix_UB_13      0.0768643000
_diffrn_orient_matrix_UB_21      0.1184715000
_diffrn_orient_matrix_UB_22      0.0730111000
_diffrn_orient_matrix_UB_23      -0.0386567000
_diffrn_orient_matrix_UB_31      -0.0459153000
_diffrn_orient_matrix_UB_32      0.0986672000
_diffrn_orient_matrix_UB_33      0.0613123000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.888
_reflns_Friedel_fraction_full    0.929
_reflns_Friedel_fraction_max     0.878
_reflns_number_gt                6306
_reflns_number_total             6522
_reflns_odcompleteness_completeness 100.00
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.115a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.115a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.115a (Rigaku OD, 2021)'
_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)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.613
_refine_diff_density_min         -0.716
_refine_diff_density_rms         0.103
_refine_ls_abs_structure_details 
;
 Flack x determined using 2763 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.014(5)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.137
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     478
_refine_ls_number_reflns         6522
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0427
_refine_ls_R_factor_gt           0.0410
_refine_ls_restrained_S_all      1.136
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0722P)²+2.9775P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1174
_refine_ls_wR_factor_ref         0.1226
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Aromatic/amide H refined with riding coordinates:
 C17(H17), C23(H23), C25(H25), C19(H19), C27(H27), C21(H21), C29(H29),
 C18(H18), C33(H33), C32(H32), C24(H24), C20(H20), C26(H26), C30(H30), C31(H31)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Fe4 Fe 0.57810(11) 0.89549(9) 0.42105(8) 0.0210(2) Uani 1 1 d . . . . .
Fe1 Fe 0.56756(10) 0.74086(8) 0.56001(7) 0.0191(2) Uani 1 1 d . . . . .
Fe2 Fe 0.29784(11) 0.79913(9) 0.58077(8) 0.0218(2) Uani 1 1 d . . . . .
Fe5 Fe 0.49265(12) 0.95201(9) 0.58328(8) 0.0222(3) Uani 1 1 d . . . . .
Fe3 Fe 0.31404(12) 0.94585(9) 0.44575(9) 0.0239(3) Uani 1 1 d . . . . .
P1 P 0.54837(18) 0.55606(13) 0.51664(12) 0.0195(3) Uani 1 1 d . . . . .
O2 O 0.5942(6) 0.7019(5) 0.7576(4) 0.0308(12) Uani 1 1 d . . . . .
O12 O 0.7872(6) 1.0040(5) 0.6223(4) 0.0359(13) Uani 1 1 d . . . . .
O3 O 0.2868(6) 0.6520(5) 0.7430(4) 0.0324(12) Uani 1 1 d . . . . .
O10 O 0.6624(7) 1.1310(5) 0.3888(4) 0.0339(13) Uani 1 1 d . . . . .
O4 O 0.1102(6) 0.6601(5) 0.4676(4) 0.0319(12) Uani 1 1 d . . . . .
O13 O 0.4135(7) 1.1900(5) 0.5617(5) 0.0414(15) Uani 1 1 d . . . . .
O11 O 0.8689(6) 0.8293(5) 0.3925(4) 0.0347(13) Uani 1 1 d . . . . .
O1 O 0.8705(5) 0.7444(5) 0.5820(4) 0.0277(11) Uani 1 1 d . . . . .
O9 O 0.5090(6) 0.8366(5) 0.2300(4) 0.0312(12) Uani 1 1 d . . . . .
O5 O 0.0823(6) 0.9250(5) 0.6802(4) 0.0356(13) Uani 1 1 d . . . . .
O7 O 0.1691(7) 0.8248(5) 0.2958(5) 0.0376(13) Uani 1 1 d . . . . .
O14 O 0.4235(8) 0.9477(6) 0.7791(4) 0.0442(16) Uani 1 1 d . . . . .
O6 O 0.0591(7) 1.0609(6) 0.5058(5) 0.0474(17) Uani 1 1 d . . . . .
O8 O 0.3537(7) 1.1381(5) 0.3217(5) 0.0435(15) Uani 1 1 d . . . . .
C16 C 0.7071(8) 0.4689(6) 0.5109(5) 0.0214(14) Uani 1 1 d . . . . .
C17 C 0.8176(8) 0.5108(6) 0.4593(5) 0.0215(13) Uani 1 1 d . . . . .
H17 H 0.814374 0.585894 0.436793 0.026 Uiso 1 1 calc R U . . .
C23 C 0.4947(9) 0.4187(6) 0.3633(5) 0.0276(16) Uani 1 1 d . . . . .
H23 H 0.539695 0.360756 0.397467 0.033 Uiso 1 1 calc R U . . .
C22 C 0.4764(8) 0.5255(6) 0.4024(5) 0.0231(14) Uani 1 1 d . . . . .
C25 C 0.3841(8) 0.4824(6) 0.2244(5) 0.0257(15) Uani 1 1 d . . . . .
H25 H 0.355166 0.468619 0.162957 0.031 Uiso 1 1 calc R U . . .
C19 C 0.9385(8) 0.3333(7) 0.4750(5) 0.0277(16) Uani 1 1 d . . . . .
H19 H 1.016806 0.286962 0.462601 0.033 Uiso 1 1 calc R U . . .
C27 C 0.4101(8) 0.6094(6) 0.3526(5) 0.0225(14) Uani 1 1 d . . . . .
H27 H 0.396738 0.681768 0.379031 0.027 Uiso 1 1 calc R U . . .
C21 C 0.7141(8) 0.3587(6) 0.5443(5) 0.0218(13) Uani 1 1 d . . . . .
H21 H 0.639308 0.329125 0.578929 0.026 Uiso 1 1 calc R U . . .
C29 C 0.2987(8) 0.4510(6) 0.5715(5) 0.0233(14) Uani 1 1 d . . . . .
H29 H 0.262388 0.469027 0.512387 0.028 Uiso 1 1 calc R U . . .
C18 C 0.9324(9) 0.4431(6) 0.4409(5) 0.0267(15) Uani 1 1 d . . . . .
H18 H 1.006465 0.471713 0.405056 0.032 Uiso 1 1 calc R U . . .
C33 C 0.4899(8) 0.4481(6) 0.6815(5) 0.0217(14) Uani 1 1 d . . . . .
H33 H 0.582880 0.467016 0.698434 0.026 Uiso 1 1 calc R U . . .
C32 C 0.4063(8) 0.3911(6) 0.7428(5) 0.0263(15) Uani 1 1 d . . . . .
H32 H 0.443681 0.367831 0.800285 0.032 Uiso 1 1 calc R U . . .
C24 C 0.4472(8) 0.3976(6) 0.2749(6) 0.0278(16) Uani 1 1 d . . . . .
H24 H 0.458131 0.324760 0.248967 0.033 Uiso 1 1 calc R U . . .
C20 C 0.8299(8) 0.2921(6) 0.5271(5) 0.0252(15) Uani 1 1 d . . . . .
H20 H 0.834712 0.217835 0.551250 0.030 Uiso 1 1 calc R U . . .
C28 C 0.4382(8) 0.4780(6) 0.5950(5) 0.0211(13) Uani 1 1 d . . . . .
C8 C 0.2245(9) 0.8690(7) 0.3552(6) 0.0307(17) Uani 1 1 d . . . . .
C26 C 0.3628(8) 0.5878(6) 0.2635(5) 0.0257(15) Uani 1 1 d . . . . .
H26 H 0.316029 0.645131 0.229569 0.031 Uiso 1 1 calc R U . . .
C30 C 0.2154(8) 0.3981(6) 0.6355(6) 0.0282(16) Uani 1 1 d . . . . .
H30 H 0.120690 0.382336 0.620699 0.034 Uiso 1 1 calc R U . . .
C4 C 0.2990(8) 0.7061(6) 0.6793(6) 0.0262(16) Uani 1 1 d . . . . .
C14 C 0.4381(8) 1.0955(7) 0.5663(6) 0.0318(17) Uani 1 1 d . . . . .
C10 C 0.5349(8) 0.8581(6) 0.3045(6) 0.0282(16) Uani 1 1 d . . . . .
C2 C 0.7524(8) 0.7416(5) 0.5682(5) 0.0222(14) Uani 1 1 d . . . . .
C31 C 0.2683(8) 0.3678(6) 0.7207(5) 0.0273(15) Uani 1 1 d . . . . .
H31 H 0.210318 0.331190 0.763919 0.033 Uiso 1 1 calc R U . . .
C13 C 0.6714(9) 0.9810(6) 0.6053(5) 0.0285(16) Uani 1 1 d . . . . .
C11 C 0.6275(8) 1.0393(7) 0.4019(6) 0.0290(16) Uani 1 1 d . . . . .
C1 C 0.4383(8) 0.8337(6) 0.4972(5) 0.0242(14) Uani 1 1 d . . . . .
C12 C 0.7557(9) 0.8514(6) 0.4083(5) 0.0287(16) Uani 1 1 d . . . . .
C15 C 0.4443(9) 0.9447(6) 0.7017(7) 0.0345(19) Uani 1 1 d . . . . .
C6 C 0.1643(9) 0.8785(6) 0.6392(6) 0.0298(16) Uani 1 1 d . . . . .
C5 C 0.1835(9) 0.7122(7) 0.5134(6) 0.0301(17) Uani 1 1 d . . . . .
C9 C 0.3449(8) 1.0648(7) 0.3710(6) 0.0326(18) Uani 1 1 d . . . . .
C7 C 0.1573(9) 1.0142(7) 0.4864(6) 0.0342(18) Uani 1 1 d . . . . .
C3 C 0.5783(8) 0.7140(7) 0.6807(6) 0.0278(16) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Fe4 Fe1 2.7362(15) . ?
Fe4 Fe5 2.6014(16) . ?
Fe4 Fe3 2.6326(16) . ?
Fe4 C10 1.801(8) . ?
Fe4 C11 1.793(8) . ?
Fe4 C1 1.899(8) . ?
Fe4 C12 1.795(9) . ?
Fe1 Fe2 2.6998(15) . ?
Fe1 Fe5 2.6285(15) . ?
Fe1 P1 2.2880(18) . ?
Fe1 C2 1.777(8) . ?
Fe1 C1 1.888(8) . ?
Fe1 C3 1.791(9) . ?
Fe2 Fe5 2.6045(16) . ?
Fe2 Fe3 2.6341(16) . ?
Fe2 C4 1.813(8) . ?
Fe2 C1 1.874(8) . ?
Fe2 C6 1.811(9) . ?
Fe2 C5 1.791(9) . ?
Fe5 Fe3 2.6248(16) . ?
Fe5 C14 1.797(8) . ?
Fe5 C13 1.776(9) . ?
Fe5 C1 1.949(7) . ?
Fe5 C15 1.796(10) . ?
Fe3 C8 1.813(9) . ?
Fe3 C1 1.932(8) . ?
Fe3 C9 1.809(9) . ?
Fe3 C7 1.814(9) . ?
P1 C16 1.844(8) . ?
P1 C22 1.833(8) . ?
P1 C28 1.819(7) . ?
O2 C3 1.140(10) . ?
O12 C13 1.168(10) . ?
O3 C4 1.136(10) . ?
O10 C11 1.155(10) . ?
O4 C5 1.145(11) . ?
O13 C14 1.146(10) . ?
O11 C12 1.143(10) . ?
O1 C2 1.149(9) . ?
O9 C10 1.141(10) . ?
O5 C6 1.136(10) . ?
O7 C8 1.140(11) . ?
O14 C15 1.149(12) . ?
O6 C7 1.132(11) . ?
O8 C9 1.132(11) . ?
C16 C17 1.398(10) . ?
C16 C21 1.397(10) . ?
C17 C18 1.391(10) . ?
C23 C22 1.400(10) . ?
C23 C24 1.385(11) . ?
C22 C27 1.383(10) . ?
C25 C24 1.382(11) . ?
C25 C26 1.390(11) . ?
C19 C18 1.396(11) . ?
C19 C20 1.386(11) . ?
C27 C26 1.395(10) . ?
C21 C20 1.388(10) . ?
C29 C28 1.415(10) . ?
C29 C30 1.387(11) . ?
C33 C32 1.384(11) . ?
C33 C28 1.397(10) . ?
C32 C31 1.387(11) . ?
C30 C31 1.385(11) . ?

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
Fe5 Fe4 Fe1 58.94(4) . . ?
Fe5 Fe4 Fe3 60.19(4) . . ?
Fe3 Fe4 Fe1 90.39(5) . . ?
C10 Fe4 Fe1 121.6(2) . . ?
C10 Fe4 Fe5 148.3(3) . . ?
C10 Fe4 Fe3 88.5(3) . . ?
C10 Fe4 C1 107.5(3) . . ?
C11 Fe4 Fe1 139.9(3) . . ?
C11 Fe4 Fe5 89.1(3) . . ?
C11 Fe4 Fe3 93.6(3) . . ?
C11 Fe4 C10 98.4(4) . . ?
C11 Fe4 C1 130.4(3) . . ?
C11 Fe4 C12 90.4(4) . . ?
C1 Fe4 Fe1 43.6(3) . . ?
C1 Fe4 Fe5 48.3(2) . . ?
C1 Fe4 Fe3 47.1(2) . . ?
C12 Fe4 Fe1 85.7(2) . . ?
C12 Fe4 Fe5 118.6(3) . . ?
C12 Fe4 Fe3 175.8(2) . . ?
C12 Fe4 C10 92.2(4) . . ?
C12 Fe4 C1 128.8(3) . . ?
Fe2 Fe1 Fe4 87.43(4) . . ?
Fe5 Fe1 Fe4 57.97(4) . . ?
Fe5 Fe1 Fe2 58.51(4) . . ?
P1 Fe1 Fe4 116.15(6) . . ?
P1 Fe1 Fe2 101.65(6) . . ?
P1 Fe1 Fe5 157.98(7) . . ?
C2 Fe1 Fe4 90.1(2) . . ?
C2 Fe1 Fe2 161.6(2) . . ?
C2 Fe1 Fe5 105.1(2) . . ?
C2 Fe1 P1 95.8(2) . . ?
C2 Fe1 C1 132.8(3) . . ?
C2 Fe1 C3 83.6(3) . . ?
C1 Fe1 Fe4 43.9(2) . . ?
C1 Fe1 Fe2 43.9(2) . . ?
C1 Fe1 Fe5 47.7(2) . . ?
C1 Fe1 P1 112.0(2) . . ?
C3 Fe1 Fe4 147.7(2) . . ?
C3 Fe1 Fe2 88.8(3) . . ?
C3 Fe1 Fe5 93.2(2) . . ?
C3 Fe1 P1 96.0(2) . . ?
C3 Fe1 C1 127.6(3) . . ?
Fe5 Fe2 Fe1 59.38(4) . . ?
Fe5 Fe2 Fe3 60.14(4) . . ?
Fe3 Fe2 Fe1 91.16(5) . . ?
C4 Fe2 Fe1 86.3(2) . . ?
C4 Fe2 Fe5 114.5(3) . . ?
C4 Fe2 Fe3 174.6(3) . . ?
C4 Fe2 C1 130.6(3) . . ?
C1 Fe2 Fe1 44.3(3) . . ?
C1 Fe2 Fe5 48.3(2) . . ?
C1 Fe2 Fe3 47.1(2) . . ?
C6 Fe2 Fe1 150.5(3) . . ?
C6 Fe2 Fe5 98.2(3) . . ?
C6 Fe2 Fe3 93.3(3) . . ?
C6 Fe2 C4 86.6(3) . . ?
C6 Fe2 C1 135.3(3) . . ?
C5 Fe2 Fe1 111.9(2) . . ?
C5 Fe2 Fe5 147.5(3) . . ?
C5 Fe2 Fe3 90.6(2) . . ?
C5 Fe2 C4 94.8(4) . . ?
C5 Fe2 C1 102.1(3) . . ?
C5 Fe2 C6 97.2(4) . . ?
Fe4 Fe5 Fe1 63.09(4) . . ?
Fe4 Fe5 Fe2 92.38(5) . . ?
Fe4 Fe5 Fe3 60.49(4) . . ?
Fe2 Fe5 Fe1 62.12(4) . . ?
Fe2 Fe5 Fe3 60.49(4) . . ?
Fe3 Fe5 Fe1 92.98(5) . . ?
C14 Fe5 Fe4 102.3(3) . . ?
C14 Fe5 Fe1 164.6(3) . . ?
C14 Fe5 Fe2 116.7(3) . . ?
C14 Fe5 Fe3 74.6(3) . . ?
C14 Fe5 C1 121.2(4) . . ?
C13 Fe5 Fe4 84.3(3) . . ?
C13 Fe5 Fe1 86.7(2) . . ?
C13 Fe5 Fe2 146.0(3) . . ?
C13 Fe5 Fe3 139.9(3) . . ?
C13 Fe5 C14 96.9(4) . . ?
C13 Fe5 C1 120.4(3) . . ?
C13 Fe5 C15 95.5(4) . . ?
C1 Fe5 Fe4 46.6(2) . . ?
C1 Fe5 Fe1 45.8(2) . . ?
C1 Fe5 Fe2 45.8(2) . . ?
C1 Fe5 Fe3 47.2(2) . . ?
C15 Fe5 Fe4 161.9(3) . . ?
C15 Fe5 Fe1 98.8(3) . . ?
C15 Fe5 Fe2 77.7(2) . . ?
C15 Fe5 Fe3 124.1(3) . . ?
C15 Fe5 C14 95.7(4) . . ?
C15 Fe5 C1 121.0(3) . . ?
Fe4 Fe3 Fe2 91.01(5) . . ?
Fe5 Fe3 Fe4 59.31(4) . . ?
Fe5 Fe3 Fe2 59.37(4) . . ?
C8 Fe3 Fe4 103.6(3) . . ?
C8 Fe3 Fe2 100.4(2) . . ?
C8 Fe3 Fe5 150.5(2) . . ?
C8 Fe3 C1 102.9(3) . . ?
C8 Fe3 C7 94.3(4) . . ?
C1 Fe3 Fe4 46.1(2) . . ?
C1 Fe3 Fe2 45.3(2) . . ?
C1 Fe3 Fe5 47.7(2) . . ?
C9 Fe3 Fe4 86.0(3) . . ?
C9 Fe3 Fe2 167.7(3) . . ?
C9 Fe3 Fe5 109.2(3) . . ?
C9 Fe3 C8 91.9(4) . . ?
C9 Fe3 C1 131.8(3) . . ?
C9 Fe3 C7 89.4(4) . . ?
C7 Fe3 Fe4 161.6(3) . . ?
C7 Fe3 Fe2 89.7(3) . . ?
C7 Fe3 Fe5 105.9(3) . . ?
C7 Fe3 C1 133.7(3) . . ?
C16 P1 Fe1 119.0(2) . . ?
C22 P1 Fe1 118.0(2) . . ?
C22 P1 C16 98.7(3) . . ?
C28 P1 Fe1 111.1(2) . . ?
C28 P1 C16 103.3(3) . . ?
C28 P1 C22 104.8(3) . . ?
C17 C16 P1 117.3(5) . . ?
C21 C16 P1 123.0(6) . . ?
C21 C16 C17 119.1(7) . . ?
C18 C17 C16 120.4(6) . . ?
C24 C23 C22 120.0(7) . . ?
C23 C22 P1 120.0(6) . . ?
C27 C22 P1 120.1(6) . . ?
C27 C22 C23 119.8(7) . . ?
C24 C25 C26 120.1(7) . . ?
C20 C19 C18 119.7(7) . . ?
C22 C27 C26 120.0(7) . . ?
C20 C21 C16 120.3(7) . . ?
C30 C29 C28 119.4(7) . . ?
C17 C18 C19 120.0(7) . . ?
C32 C33 C28 120.3(7) . . ?
C33 C32 C31 120.5(7) . . ?
C25 C24 C23 120.1(7) . . ?
C19 C20 C21 120.5(7) . . ?
C29 C28 P1 121.2(6) . . ?
C33 C28 P1 119.6(6) . . ?
C33 C28 C29 119.1(7) . . ?
O7 C8 Fe3 176.9(7) . . ?
C25 C26 C27 119.9(7) . . ?
C31 C30 C29 120.9(7) . . ?
O3 C4 Fe2 173.0(7) . . ?
O13 C14 Fe5 173.1(8) . . ?
O9 C10 Fe4 178.5(7) . . ?
O1 C2 Fe1 173.7(6) . . ?
C30 C31 C32 119.7(7) . . ?
O12 C13 Fe5 177.0(7) . . ?
O10 C11 Fe4 178.4(8) . . ?
Fe4 C1 Fe5 85.1(3) . . ?
Fe4 C1 Fe3 86.8(3) . . ?
Fe1 C1 Fe4 92.5(3) . . ?
Fe1 C1 Fe5 86.5(3) . . ?
Fe1 C1 Fe3 171.5(4) . . ?
Fe2 C1 Fe4 169.7(4) . . ?
Fe2 C1 Fe1 91.7(3) . . ?
Fe2 C1 Fe5 85.9(3) . . ?
Fe2 C1 Fe3 87.6(3) . . ?
Fe3 C1 Fe5 85.1(3) . . ?
O11 C12 Fe4 173.4(7) . . ?
O14 C15 Fe5 173.3(7) . . ?
O5 C6 Fe2 176.2(7) . . ?
O4 C5 Fe2 177.2(7) . . ?
O8 C9 Fe3 174.6(8) . . ?
O6 C7 Fe3 175.0(8) . . ?
O2 C3 Fe1 174.7(7) . . ?



_olex2_exptl_crystal_mounting_method mounted
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.121
_oxdiff_exptl_absorpt_empirical_full_min 0.589


# start Validation Reply Form
_vrf_CRYSS02_compound3           
;
PROBLEM: The value of _exptl_crystal_size_max is > 1.0
RESPONSE: Crystals deformed when cut. 
;
_vrf_compound3                   
;
PROBLEM: The value of _exptl_crystal_size_max is > 1.0
RESPONSE: Data crystal was large, but among the smallest grown. 
Due to the opacity of the crystal, cutting without unobservable shattering 
was a concern, and the large crystal was used.
;
_vrf_PLAT090_compound3           
;
PROBLEM: Poor Data / Parameter Ratio (Zmax > 18) ........ 7.23 Note
RESPONSE: ...
;
_vrf_PLAT234_compound3           
;
PROBLEM: Large Hirshfeld Difference O14 --C15 . 0.16 Ang.
RESPONSE: Carbonyl ligands often fail the Hirshfeld test,
citation "D. Braga & T. F. Koetzle, Acta Cryst. (1988). B44, 151-156.'
;
_vrf_PLAT341_compound3           
;
PROBLEM: Low Bond Precision on C-C Bonds ............... 0.01061 Ang.
RESPONSE: ...
;
_vrf_PLAT976_compound3           
;
PROBLEM: Check Calcd Resid. Dens. 0.87Ang From C1 . -0.43 eA-3
RESPONSE: ...
;

# end Validation Reply Form
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_compound10
_database_code_depnum_ccdc_archive 'CCDC 2267848'
loop_
_audit_author_name
_audit_author_address
'Vincent M. Lynch'
;University of Texas at Austin
United States of America
;
_audit_update_record             
;
2023-06-06 deposited with the CCDC.	2024-06-03 downloaded from the CCDC.
;
_audit_creation_date             2023-06-03
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.07.19 svn.r715e62df for OlexSys, GUI svn.r6380)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        10
_chemical_formula_moiety         'C49 H39 Fe3 O7 P3, 0.5(C7 H8)'
_chemical_formula_sum            'C52.50 H43 Fe3 O7 P3'
_chemical_formula_weight         1046.33
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
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'

_cell_length_a                   12.22120(10)
_cell_length_b                   19.70640(10)
_cell_length_c                   19.6407(2)
_cell_angle_alpha                90
_cell_angle_beta                 98.7080(10)
_cell_angle_gamma                90
_cell_volume                     4675.66(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    51180
_cell_measurement_temperature    100.0(4)
_cell_measurement_theta_max      75.9810
_cell_measurement_theta_min      2.2360
_shelx_estimated_absorpt_T_max   0.673
_shelx_estimated_absorpt_T_min   0.245
_exptl_absorpt_coefficient_mu    8.770
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.545
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.72a (Rigaku Oxford Diffraction, 2022)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellowish brown'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.486
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             2148
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 1 0 0.0460
1 -13 1 0.0296
5 10 0 0.0679
-5 -10 -2 0.0437
0 6 -11 0.0427
1 -8 -10 0.0118
-1 9 9 0.0335
7 6 -5 0.0727
0 0 13 0.0518
-3 2 12 0.0445
-1 6 11 0.0305

_exptl_crystal_preparation       
'From a solution of 8 in toluene for two months at -20 degrees C.'
_exptl_crystal_recrystallization_method 
'From a crude solution in toluene at -20 degrees C.'
_exptl_crystal_size_max          0.223
_exptl_crystal_size_mid          0.103
_exptl_crystal_size_min          0.049
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0376
_diffrn_reflns_av_unetI/netI     0.0166
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            88271
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.464
_diffrn_reflns_theta_min         3.195
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -44.00  24.00   0.50    5.00    --  -48.29  37.00 -23.00  136
  2  ω   -121.00 -37.00   0.50    5.00    --  -48.29 -37.00-178.00  168
  3  ω    -24.00  38.00   0.50    5.00    --   48.29 -37.00-178.00  124
  4  ω     38.00 121.00   0.50    5.00    --   48.29  37.00 -23.00  166
  5  ω   -177.00 -94.00   0.50   12.00    -- -104.52 -37.00-178.00  166
  6  ω     94.00 177.00   0.50   12.00    --  104.52  37.00 -23.00  166
  7  ω   -119.00 -87.00   0.50    5.00    --  -48.29-125.00 -60.00   64
  8  ω    -26.00  26.00   0.50    5.00    --  -48.29  19.00 120.00  104
  9  ω    -70.00  24.00   0.50    5.00    --  -48.29  77.00 -30.00  188
 10  ω     82.00 120.00   0.50    5.00    --   48.29  57.00 -90.00   76
 11  ω     -7.00  81.00   0.50    5.00    --   48.29 -99.00-180.00  176
 12  ω   -111.00 -32.00   0.50   12.00    -- -104.52 125.00-150.00  158
 13  ω   -177.00 -94.00   0.50   12.00    -- -104.52 -15.00 -60.00  166
 14  ω   -111.00 -32.00   0.50   12.00    -- -104.52 125.00   0.00  158
 15  ω   -107.00 -32.00   0.50   12.00    -- -104.52 103.00  58.92  150
 16  ω   -177.00-100.00   0.50   12.00    -- -104.52 -77.00  90.00  154
 17  ω    -75.00 -32.00   0.50   12.00    -- -104.52  61.00  30.00   86
 18  ω   -177.00-100.00   0.50   12.00    -- -104.52 -77.00  60.00  154
 19  ω   -108.00 -32.00   0.50   12.00    -- -104.52 114.00 -33.07  152
 20  ω   -177.00 -94.00   0.50   12.00    -- -104.52 -45.00 150.00  166
 21  ω     32.00 105.00   0.50   12.00    --  104.52 -95.00 -30.00  146
 22  ω     32.00  69.00   0.50   12.00    --  104.52 -61.00 120.00   74
 23  ω     32.00 105.00   0.50   12.00    --  104.52 -95.00 150.00  146
 24  ω     32.00  69.00   0.50   12.00    --  104.52 -61.00 -30.00   74
 25  ω    100.00 177.00   0.50   12.00    --  104.52  77.00-120.00  154
 26  ω     32.00 105.00   0.50   12.00    --  104.52 -95.00-180.00  146
 27  ω     32.00 111.00   0.50   12.00    --  104.52-125.00 -30.00  158
 28  ω     32.00  69.00   0.50   12.00    --  104.52 -61.00 -60.00   74
 29  ω     32.00  69.00   0.50   12.00    --  104.52 -61.00-180.00   74
 30  ω     32.00 111.00   0.50   12.00    --  104.52-125.00 120.00  158
 31  ω    100.00 177.00   0.50   12.00    --  104.52  77.00-150.00  154
 32  ω     32.00  69.00   0.50   12.00    --  104.52 -61.00   0.00   74
 33  ω     32.00 105.00   0.50   12.00    --  104.52 -95.00 -60.00  146
 34  ω     32.00  69.00   0.50   12.00    --  104.52 -61.00-150.00   74
 35  ω     35.00 120.00   0.50    5.00    --   48.29  56.00 160.40  170
 36  ω     35.00 120.00   0.50    5.00    --   48.29  56.00-106.55  170
 37  ω     35.00 120.00   0.50    5.00    --   48.29  55.00   6.94  170
 38  ω     35.00 120.00   0.50    5.00    --   48.29  54.00  68.22  170
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at home/near, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9255
_reflns_number_total             9727
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_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)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.348
_refine_diff_density_min         -0.374
_refine_diff_density_rms         0.054
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     623
_refine_ls_number_reflns         9727
_refine_ls_number_restraints     21
_refine_ls_R_factor_all          0.0303
_refine_ls_R_factor_gt           0.0286
_refine_ls_restrained_S_all      1.075
_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)+(0.0347P)²+3.4570P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0729
_refine_ls_wR_factor_ref         0.0738
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C55-C50
 1.39 with sigma of 0.02
 C51-C55
 2.4 with sigma of 0.03
 C55-C54
 1.39 with sigma of 0.02
 C54-C52
 2.4 with sigma of 0.03
 C54-C53
 1.39 with sigma of 0.02
 C55-C52
 2.8 with sigma of 0.03
 C53-C52
 1.39 with sigma of 0.02
 C55-C53
 2.4 with sigma of 0.03
 C52-C51
 1.39 with sigma of 0.02
 C53-C51
 2.4 with sigma of 0.03
 C51-C50
 1.39 with sigma of 0.02
 C50-C53
 2.8 with sigma of 0.03
 C56-C50
 1.52 with sigma of 0.02
 C51-C54
 2.8 with sigma of 0.03
 C50-C54
 2.4 with sigma of 0.03
 C50-C52
 2.4 with sigma of 0.03
 C51-C56 \\sim C55-C56
 with sigma of 0.02
3. Restrained planarity
 C53, C54, C55, C50, C51, C52, C56
 with sigma of 0.02
4. Others
 Fixed Sof: C50(0.5) C51(0.5) H51(0.5) C52(0.5) H52(0.5) C53(0.5) H53(0.5)
 C54(0.5) H54(0.5) C55(0.5) H55(0.5) C56(0.5) H56A(0.5) H56B(0.5) H56C(0.5)
5.a Secondary CH2 refined with riding coordinates:
 C17(H17A,H17B), C18(H18A,H18B), C19(H19A,H19B)
5.b Me refined with riding coordinates:
 C56(H56A,H56B,H56C)
5.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C21(H21), C22(H22), C23(H23),
 C24(H24), C25(H25), C27(H27), C28(H28), C29(H29), C30(H30), C31(H31), C33(H33),
  C34(H34), C35(H35), C36(H36), C37(H37), C39(H39), C40(H40), C41(H41),
 C42(H42), C43(H43), C45(H45), C46(H46), C47(H47), C48(H48), C49(H49), C51(H51),
  C52(H52), C53(H53), C54(H54), C55(H55)
5.d Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.78761(2) 0.72368(2) 0.41737(2) 0.01675(7) Uani 1 1 d . . . . .
Fe2 Fe 0.74167(2) 0.62170(2) 0.49134(2) 0.01589(6) Uani 1 1 d . . . . .
Fe3 Fe 0.85998(2) 0.60394(2) 0.39298(2) 0.01839(7) Uani 1 1 d . . . . .
P1 P 0.86013(4) 0.80866(2) 0.48789(2) 0.01867(9) Uani 1 1 d . . . . .
P2 P 0.74289(4) 0.64840(2) 0.60196(2) 0.01737(9) Uani 1 1 d . . . . .
P3 P 0.64026(4) 0.71422(2) 0.46871(2) 0.01730(9) Uani 1 1 d . . . . .
O1 O 0.70848(12) 0.80896(7) 0.29884(7) 0.0292(3) Uani 1 1 d . . . . .
O2 O 1.00655(11) 0.73610(7) 0.37532(7) 0.0283(3) Uani 1 1 d . . . . .
O3 O 0.84990(13) 0.62113(8) 0.24441(7) 0.0351(3) Uani 1 1 d . . . . .
O4 O 1.10361(11) 0.58608(7) 0.43348(7) 0.0287(3) Uani 1 1 d . . . . .
O5 O 0.81085(11) 0.45949(7) 0.37420(8) 0.0310(3) Uani 1 1 d . . . . .
O6 O 0.95856(11) 0.56562(7) 0.54914(6) 0.0255(3) Uani 1 1 d . . . . .
O7 O 0.62974(12) 0.49290(7) 0.50928(7) 0.0273(3) Uani 1 1 d . . . . .
C1 C 0.71199(14) 0.63560(9) 0.38949(9) 0.0182(3) Uani 1 1 d . . . . .
C2 C 0.61629(14) 0.61527(9) 0.33820(9) 0.0184(3) Uani 1 1 d . . . . .
C3 C 0.56719(15) 0.55119(9) 0.34186(9) 0.0203(3) Uani 1 1 d . . . . .
H3 H 0.597815 0.520462 0.376906 0.024 Uiso 1 1 calc R U . . .
C4 C 0.47547(15) 0.53152(9) 0.29588(9) 0.0231(4) Uani 1 1 d . . . . .
H4 H 0.444304 0.487781 0.299719 0.028 Uiso 1 1 calc R U . . .
C5 C 0.42875(15) 0.57537(10) 0.24417(9) 0.0242(4) Uani 1 1 d . . . . .
H5 H 0.364088 0.562726 0.213650 0.029 Uiso 1 1 calc R U . . .
C6 C 0.47802(16) 0.63779(10) 0.23788(10) 0.0254(4) Uani 1 1 d . . . . .
H6 H 0.447969 0.667666 0.201891 0.030 Uiso 1 1 calc R U . . .
C7 C 0.57086(15) 0.65740(9) 0.28346(9) 0.0221(4) Uani 1 1 d . . . . .
H7 H 0.604230 0.700097 0.277484 0.027 Uiso 1 1 calc R U . . .
C8 C 0.73719(15) 0.77485(9) 0.34593(9) 0.0218(4) Uani 1 1 d . . . . .
C9 C 0.92306(15) 0.72100(9) 0.39279(9) 0.0222(4) Uani 1 1 d . . . . .
C10 C 0.85610(16) 0.61418(10) 0.30289(10) 0.0253(4) Uani 1 1 d . . . . .
C11 C 1.01125(16) 0.59341(9) 0.41863(9) 0.0230(4) Uani 1 1 d . . . . .
C12 C 0.83124(15) 0.51572(10) 0.38279(9) 0.0242(4) Uani 1 1 d . . . . .
C13 C 0.87913(15) 0.58859(9) 0.51763(9) 0.0206(3) Uani 1 1 d . . . . .
C14 C 0.66943(15) 0.54454(9) 0.50039(9) 0.0209(3) Uani 1 1 d . . . . .
C15 C 0.66816(16) 0.83385(10) 0.64825(10) 0.0257(4) Uani 1 1 d . . . . .
H15A H 0.618278 0.804283 0.669414 0.039 Uiso 1 1 calc R U . . .
H15B H 0.627244 0.873678 0.628297 0.039 Uiso 1 1 calc R U . . .
H15C H 0.729233 0.848514 0.683365 0.039 Uiso 1 1 calc R U . . .
C16 C 0.71480(15) 0.79470(9) 0.59125(9) 0.0212(3) Uani 1 1 d . . . . .
C17 C 0.78527(15) 0.84405(9) 0.55540(9) 0.0224(4) Uani 1 1 d . . . . .
H17A H 0.840542 0.865102 0.591253 0.027 Uiso 1 1 calc R U . . .
H17B H 0.736213 0.880790 0.534301 0.027 Uiso 1 1 calc R U . . .
C18 C 0.78810(15) 0.73516(9) 0.62565(9) 0.0206(3) Uani 1 1 d . . . . .
H18A H 0.792984 0.739703 0.676220 0.025 Uiso 1 1 calc R U . . .
H18B H 0.863815 0.741066 0.614428 0.025 Uiso 1 1 calc R U . . .
C19 C 0.61524(15) 0.77277(9) 0.53825(9) 0.0204(3) Uani 1 1 d . . . . .
H19A H 0.580381 0.814320 0.516435 0.024 Uiso 1 1 calc R U . . .
H19B H 0.560474 0.751186 0.563699 0.024 Uiso 1 1 calc R U . . .
C20 C 0.87380(16) 0.88433(9) 0.43568(9) 0.0226(4) Uani 1 1 d . . . . .
C21 C 0.77946(17) 0.92254(10) 0.41148(10) 0.0270(4) Uani 1 1 d . . . . .
H21 H 0.711584 0.912963 0.427538 0.032 Uiso 1 1 calc R U . . .
C22 C 0.78432(18) 0.97430(10) 0.36424(11) 0.0301(4) Uani 1 1 d . . . . .
H22 H 0.719663 0.999759 0.347881 0.036 Uiso 1 1 calc R U . . .
C23 C 0.88253(19) 0.98905(10) 0.34084(10) 0.0318(4) Uani 1 1 d . . . . .
H23 H 0.885566 1.024504 0.308411 0.038 Uiso 1 1 calc R U . . .
C24 C 0.97630(19) 0.95205(10) 0.36478(11) 0.0319(4) Uani 1 1 d . . . . .
H24 H 1.044020 0.962454 0.348891 0.038 Uiso 1 1 calc R U . . .
C25 C 0.97287(17) 0.89962(10) 0.41195(10) 0.0266(4) Uani 1 1 d . . . . .
H25 H 1.037872 0.874329 0.427931 0.032 Uiso 1 1 calc R U . . .
C26 C 0.99953(15) 0.79714(9) 0.53662(9) 0.0217(4) Uani 1 1 d . . . . .
C27 C 1.05998(16) 0.85179(10) 0.56848(10) 0.0266(4) Uani 1 1 d . . . . .
H27 H 1.031043 0.896516 0.562812 0.032 Uiso 1 1 calc R U . . .
C28 C 1.16210(18) 0.84068(11) 0.60831(11) 0.0337(5) Uani 1 1 d . . . . .
H28 H 1.203084 0.878087 0.629366 0.040 Uiso 1 1 calc R U . . .
C29 C 1.20510(19) 0.77586(11) 0.61780(12) 0.0376(5) Uani 1 1 d . . . . .
H29 H 1.275161 0.768753 0.645174 0.045 Uiso 1 1 calc R U . . .
C30 C 1.14523(18) 0.72139(11) 0.58708(13) 0.0363(5) Uani 1 1 d . . . . .
H30 H 1.173584 0.676622 0.593971 0.044 Uiso 1 1 calc R U . . .
C31 C 1.04387(16) 0.73227(10) 0.54627(10) 0.0273(4) Uani 1 1 d . . . . .
H31 H 1.004058 0.694758 0.524526 0.033 Uiso 1 1 calc R U . . .
C32 C 0.83297(15) 0.59675(9) 0.66465(9) 0.0203(3) Uani 1 1 d . . . . .
C33 C 0.79935(16) 0.53080(9) 0.67558(9) 0.0235(4) Uani 1 1 d . . . . .
H33 H 0.729972 0.515081 0.652614 0.028 Uiso 1 1 calc R U . . .
C34 C 0.86626(17) 0.48757(10) 0.71981(10) 0.0281(4) Uani 1 1 d . . . . .
H34 H 0.842260 0.442736 0.727437 0.034 Uiso 1 1 calc R U . . .
C35 C 0.96800(17) 0.51012(10) 0.75269(10) 0.0283(4) Uani 1 1 d . . . . .
H35 H 1.014048 0.480645 0.782766 0.034 Uiso 1 1 calc R U . . .
C36 C 1.00265(17) 0.57547(11) 0.74181(10) 0.0292(4) Uani 1 1 d . . . . .
H36 H 1.072445 0.590751 0.764556 0.035 Uiso 1 1 calc R U . . .
C37 C 0.93601(16) 0.61894(10) 0.69781(10) 0.0253(4) Uani 1 1 d . . . . .
H37 H 0.960468 0.663691 0.690279 0.030 Uiso 1 1 calc R U . . .
C38 C 0.61232(15) 0.64238(9) 0.63721(9) 0.0201(3) Uani 1 1 d . . . . .
C39 C 0.61001(16) 0.66042(9) 0.70582(9) 0.0236(4) Uani 1 1 d . . . . .
H39 H 0.676774 0.672509 0.734598 0.028 Uiso 1 1 calc R U . . .
C40 C 0.51090(17) 0.66078(10) 0.73218(10) 0.0280(4) Uani 1 1 d . . . . .
H40 H 0.509996 0.673375 0.778781 0.034 Uiso 1 1 calc R U . . .
C41 C 0.41306(17) 0.64277(10) 0.69061(11) 0.0278(4) Uani 1 1 d . . . . .
H41 H 0.345136 0.643268 0.708581 0.033 Uiso 1 1 calc R U . . .
C42 C 0.41491(16) 0.62405(10) 0.62281(10) 0.0258(4) Uani 1 1 d . . . . .
H42 H 0.348131 0.611505 0.594289 0.031 Uiso 1 1 calc R U . . .
C43 C 0.51375(15) 0.62358(9) 0.59649(9) 0.0208(3) Uani 1 1 d . . . . .
H43 H 0.514308 0.610258 0.550054 0.025 Uiso 1 1 calc R U . . .
C44 C 0.50074(15) 0.71938(9) 0.41934(9) 0.0201(3) Uani 1 1 d . . . . .
C45 C 0.42522(15) 0.66611(9) 0.41697(9) 0.0218(4) Uani 1 1 d . . . . .
H45 H 0.447001 0.624348 0.439137 0.026 Uiso 1 1 calc R U . . .
C46 C 0.31821(16) 0.67393(11) 0.38226(10) 0.0287(4) Uani 1 1 d . . . . .
H46 H 0.267019 0.637501 0.380908 0.034 Uiso 1 1 calc R U . . .
C47 C 0.28559(17) 0.73465(12) 0.34954(11) 0.0328(4) Uani 1 1 d . . . . .
H47 H 0.212026 0.739923 0.326353 0.039 Uiso 1 1 calc R U . . .
C48 C 0.36058(17) 0.78760(11) 0.35076(11) 0.0303(4) Uani 1 1 d . . . . .
H48 H 0.338784 0.828960 0.327792 0.036 Uiso 1 1 calc R U . . .
C49 C 0.46749(16) 0.78012(9) 0.38557(10) 0.0244(4) Uani 1 1 d . . . . .
H49 H 0.518549 0.816580 0.386457 0.029 Uiso 1 1 calc R U . . .
C50 C 1.0885(13) 0.4671(5) 1.0090(8) 0.051(3) Uani 0.5 1 d D . P A -1
C51 C 1.0325(13) 0.4778(6) 0.9438(7) 0.057(3) Uani 0.5 1 d D . P A -1
H51 H 1.056197 0.455614 0.905710 0.068 Uiso 0.5 1 calc R U P A -1
C52 C 0.9420(13) 0.5206(7) 0.9332(8) 0.065(3) Uani 0.5 1 d D . P A -1
H52 H 0.905260 0.527761 0.887572 0.078 Uiso 0.5 1 calc R U P A -1
C53 C 0.9031(13) 0.5535(6) 0.9876(8) 0.060(3) Uani 0.5 1 d D . P A -1
H53 H 0.840313 0.582466 0.980317 0.072 Uiso 0.5 1 calc R U P A -1
C54 C 0.9601(16) 0.5418(6) 1.0525(9) 0.063(3) Uani 0.5 1 d D . P A -1
H54 H 0.936073 0.563580 1.090811 0.075 Uiso 0.5 1 calc R U P A -1
C55 C 1.0508(15) 0.4996(6) 1.0637(9) 0.061(3) Uani 0.5 1 d D . P A -1
H55 H 1.087950 0.492685 1.109275 0.074 Uiso 0.5 1 calc R U P A -1
C56 C 1.1870(7) 0.4207(4) 1.0214(4) 0.074(2) Uani 0.5 1 d D . P A -1
H56A H 1.215660 0.419535 1.070800 0.111 Uiso 0.5 1 calc R U P A -1
H56B H 1.164877 0.374874 1.005556 0.111 Uiso 0.5 1 calc R U P A -1
H56C H 1.244721 0.437425 0.996095 0.111 Uiso 0.5 1 calc R U P A -1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 2.5907(4) . ?
Fe1 Fe3 2.5899(4) . ?
Fe1 P1 2.2664(5) . ?
Fe1 P3 2.2010(5) . ?
Fe1 C1 2.0035(17) . ?
Fe1 C8 1.7617(19) . ?
Fe1 C9 1.7938(19) . ?
Fe2 Fe3 2.6059(4) . ?
Fe2 P2 2.2334(5) . ?
Fe2 P3 2.2116(5) . ?
Fe2 C1 1.9971(17) . ?
Fe2 C13 1.8033(19) . ?
Fe2 C14 1.7806(19) . ?
Fe3 C1 1.9046(18) . ?
Fe3 C9 2.4324(18) . ?
Fe3 C10 1.774(2) . ?
Fe3 C11 1.853(2) . ?
Fe3 C12 1.779(2) . ?
Fe3 C13 2.4427(17) . ?
P1 C17 1.8572(19) . ?
P1 C20 1.8316(18) . ?
P1 C26 1.8374(19) . ?
P2 C18 1.8349(18) . ?
P2 C32 1.8313(18) . ?
P2 C38 1.8370(19) . ?
P3 C19 1.8485(18) . ?
P3 C44 1.8322(18) . ?
O1 C8 1.154(2) . ?
O2 C9 1.163(2) . ?
O3 C10 1.148(2) . ?
O4 C11 1.132(2) . ?
O5 C12 1.143(2) . ?
O6 C13 1.161(2) . ?
O7 C14 1.152(2) . ?
C1 C2 1.479(2) . ?
C2 C3 1.405(2) . ?
C2 C7 1.405(2) . ?
C3 H3 0.9500 . ?
C3 C4 1.384(2) . ?
C4 H4 0.9500 . ?
C4 C5 1.389(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.383(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.389(3) . ?
C7 H7 0.9500 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C15 C16 1.538(2) . ?
C16 C17 1.538(3) . ?
C16 C18 1.566(2) . ?
C16 C19 1.539(2) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.399(3) . ?
C20 C25 1.395(3) . ?
C21 H21 0.9500 . ?
C21 C22 1.386(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.380(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.379(3) . ?
C24 H24 0.9500 . ?
C24 C25 1.393(3) . ?
C25 H25 0.9500 . ?
C26 C27 1.399(3) . ?
C26 C31 1.390(3) . ?
C27 H27 0.9500 . ?
C27 C28 1.386(3) . ?
C28 H28 0.9500 . ?
C28 C29 1.383(3) . ?
C29 H29 0.9500 . ?
C29 C30 1.385(3) . ?
C30 H30 0.9500 . ?
C30 C31 1.387(3) . ?
C31 H31 0.9500 . ?
C32 C33 1.390(3) . ?
C32 C37 1.397(3) . ?
C33 H33 0.9500 . ?
C33 C34 1.391(3) . ?
C34 H34 0.9500 . ?
C34 C35 1.385(3) . ?
C35 H35 0.9500 . ?
C35 C36 1.382(3) . ?
C36 H36 0.9500 . ?
C36 C37 1.390(3) . ?
C37 H37 0.9500 . ?
C38 C39 1.398(2) . ?
C38 C43 1.392(2) . ?
C39 H39 0.9500 . ?
C39 C40 1.388(3) . ?
C40 H40 0.9500 . ?
C40 C41 1.388(3) . ?
C41 H41 0.9500 . ?
C41 C42 1.385(3) . ?
C42 H42 0.9500 . ?
C42 C43 1.384(3) . ?
C43 H43 0.9500 . ?
C44 C45 1.394(3) . ?
C44 C49 1.399(2) . ?
C45 H45 0.9500 . ?
C45 C46 1.389(3) . ?
C46 H46 0.9500 . ?
C46 C47 1.388(3) . ?
C47 H47 0.9500 . ?
C47 C48 1.387(3) . ?
C48 H48 0.9500 . ?
C48 C49 1.388(3) . ?
C49 H49 0.9500 . ?
C50 C51 1.373(13) . ?
C50 C55 1.389(13) . ?
C50 C56 1.502(13) . ?
C51 H51 0.9500 . ?
C51 C52 1.381(13) . ?
C52 H52 0.9500 . ?
C52 C53 1.394(13) . ?
C53 H53 0.9500 . ?
C53 C54 1.376(14) . ?
C54 H54 0.9500 . ?
C54 C55 1.377(14) . ?
C55 H55 0.9500 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?

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 60.398(10) . . ?
P1 Fe1 Fe2 109.170(16) . . ?
P1 Fe1 Fe3 132.322(17) . . ?
P3 Fe1 Fe2 54.238(14) . . ?
P3 Fe1 Fe3 109.485(16) . . ?
P3 Fe1 P1 93.096(19) . . ?
C1 Fe1 Fe2 49.53(5) . . ?
C1 Fe1 Fe3 46.87(5) . . ?
C1 Fe1 P1 158.24(5) . . ?
C1 Fe1 P3 71.11(5) . . ?
C8 Fe1 Fe2 144.22(6) . . ?
C8 Fe1 Fe3 117.53(6) . . ?
C8 Fe1 P1 96.96(6) . . ?
C8 Fe1 P3 101.63(6) . . ?
C8 Fe1 C1 100.77(8) . . ?
C8 Fe1 C9 91.62(8) . . ?
C9 Fe1 Fe2 114.53(6) . . ?
C9 Fe1 Fe3 64.44(6) . . ?
C9 Fe1 P1 83.96(6) . . ?
C9 Fe1 P3 166.69(6) . . ?
C9 Fe1 C1 107.89(8) . . ?
Fe1 Fe2 Fe3 59.786(10) . . ?
P2 Fe2 Fe1 113.118(16) . . ?
P2 Fe2 Fe3 146.105(17) . . ?
P3 Fe2 Fe1 53.857(14) . . ?
P3 Fe2 Fe3 108.583(16) . . ?
P3 Fe2 P2 85.541(18) . . ?
C1 Fe2 Fe1 49.75(5) . . ?
C1 Fe2 Fe3 46.60(5) . . ?
C1 Fe2 P2 156.29(5) . . ?
C1 Fe2 P3 71.00(5) . . ?
C13 Fe2 Fe1 99.77(6) . . ?
C13 Fe2 Fe3 64.30(5) . . ?
C13 Fe2 P2 86.44(6) . . ?
C13 Fe2 P3 145.61(6) . . ?
C13 Fe2 C1 110.89(7) . . ?
C14 Fe2 Fe1 150.61(6) . . ?
C14 Fe2 Fe3 107.37(6) . . ?
C14 Fe2 P2 91.97(6) . . ?
C14 Fe2 P3 116.93(6) . . ?
C14 Fe2 C1 101.51(7) . . ?
C14 Fe2 C13 96.72(8) . . ?
Fe1 Fe3 Fe2 59.816(10) . . ?
C1 Fe3 Fe1 50.15(5) . . ?
C1 Fe3 Fe2 49.63(5) . . ?
C1 Fe3 C9 89.36(7) . . ?
C1 Fe3 C13 91.32(7) . . ?
C9 Fe3 Fe1 41.70(5) . . ?
C9 Fe3 Fe2 94.89(5) . . ?
C9 Fe3 C13 97.85(6) . . ?
C10 Fe3 Fe1 97.04(6) . . ?
C10 Fe3 Fe2 142.18(6) . . ?
C10 Fe3 C1 92.58(8) . . ?
C10 Fe3 C9 81.45(8) . . ?
C10 Fe3 C11 99.14(8) . . ?
C10 Fe3 C12 91.37(9) . . ?
C10 Fe3 C13 176.03(8) . . ?
C11 Fe3 Fe1 113.98(6) . . ?
C11 Fe3 Fe2 117.15(6) . . ?
C11 Fe3 C1 161.72(8) . . ?
C11 Fe3 C9 78.66(7) . . ?
C11 Fe3 C13 76.90(7) . . ?
C12 Fe3 Fe1 147.57(6) . . ?
C12 Fe3 Fe2 95.29(6) . . ?
C12 Fe3 C1 98.38(8) . . ?
C12 Fe3 C9 169.70(8) . . ?
C12 Fe3 C11 95.34(8) . . ?
C12 Fe3 C13 88.80(7) . . ?
C13 Fe3 Fe1 84.90(4) . . ?
C13 Fe3 Fe2 41.70(4) . . ?
C17 P1 Fe1 121.64(6) . . ?
C20 P1 Fe1 108.65(6) . . ?
C20 P1 C17 100.98(8) . . ?
C20 P1 C26 103.67(8) . . ?
C26 P1 Fe1 118.23(6) . . ?
C26 P1 C17 101.11(8) . . ?
C18 P2 Fe2 115.07(6) . . ?
C18 P2 C38 102.12(8) . . ?
C32 P2 Fe2 115.97(6) . . ?
C32 P2 C18 102.72(8) . . ?
C32 P2 C38 100.30(8) . . ?
C38 P2 Fe2 118.24(6) . . ?
Fe1 P3 Fe2 71.905(16) . . ?
C19 P3 Fe1 121.60(6) . . ?
C19 P3 Fe2 121.10(6) . . ?
C44 P3 Fe1 120.88(6) . . ?
C44 P3 Fe2 126.90(6) . . ?
C44 P3 C19 96.41(8) . . ?
Fe2 C1 Fe1 80.72(6) . . ?
Fe3 C1 Fe1 82.97(7) . . ?
Fe3 C1 Fe2 83.77(7) . . ?
C2 C1 Fe1 134.88(13) . . ?
C2 C1 Fe2 130.55(12) . . ?
C2 C1 Fe3 125.78(12) . . ?
C3 C2 C1 120.58(15) . . ?
C3 C2 C7 116.62(16) . . ?
C7 C2 C1 122.79(16) . . ?
C2 C3 H3 119.0 . . ?
C4 C3 C2 121.90(17) . . ?
C4 C3 H3 119.0 . . ?
C3 C4 H4 119.8 . . ?
C3 C4 C5 120.37(17) . . ?
C5 C4 H4 119.8 . . ?
C4 C5 H5 120.6 . . ?
C6 C5 C4 118.83(17) . . ?
C6 C5 H5 120.6 . . ?
C5 C6 H6 119.5 . . ?
C5 C6 C7 120.92(17) . . ?
C7 C6 H6 119.5 . . ?
C2 C7 H7 119.4 . . ?
C6 C7 C2 121.22(17) . . ?
C6 C7 H7 119.4 . . ?
O1 C8 Fe1 177.26(17) . . ?
Fe1 C9 Fe3 73.86(6) . . ?
O2 C9 Fe1 163.37(16) . . ?
O2 C9 Fe3 122.36(14) . . ?
O3 C10 Fe3 177.74(18) . . ?
O4 C11 Fe3 178.80(18) . . ?
O5 C12 Fe3 177.78(18) . . ?
Fe2 C13 Fe3 74.00(6) . . ?
O6 C13 Fe2 163.96(15) . . ?
O6 C13 Fe3 121.87(13) . . ?
O7 C14 Fe2 174.89(16) . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C16 C15 H15A 109.5 . . ?
C16 C15 H15B 109.5 . . ?
C16 C15 H15C 109.5 . . ?
C15 C16 C17 108.11(15) . . ?
C15 C16 C18 108.21(15) . . ?
C15 C16 C19 106.92(15) . . ?
C17 C16 C18 110.35(15) . . ?
C17 C16 C19 107.94(15) . . ?
C19 C16 C18 115.06(14) . . ?
P1 C17 H17A 108.0 . . ?
P1 C17 H17B 108.0 . . ?
C16 C17 P1 117.37(12) . . ?
C16 C17 H17A 108.0 . . ?
C16 C17 H17B 108.0 . . ?
H17A C17 H17B 107.2 . . ?
P2 C18 H18A 108.0 . . ?
P2 C18 H18B 108.0 . . ?
C16 C18 P2 117.26(12) . . ?
C16 C18 H18A 108.0 . . ?
C16 C18 H18B 108.0 . . ?
H18A C18 H18B 107.2 . . ?
P3 C19 H19A 107.8 . . ?
P3 C19 H19B 107.8 . . ?
C16 C19 P3 118.22(12) . . ?
C16 C19 H19A 107.8 . . ?
C16 C19 H19B 107.8 . . ?
H19A C19 H19B 107.1 . . ?
C21 C20 P1 119.22(14) . . ?
C25 C20 P1 121.36(14) . . ?
C25 C20 C21 118.86(17) . . ?
C20 C21 H21 119.8 . . ?
C22 C21 C20 120.46(19) . . ?
C22 C21 H21 119.8 . . ?
C21 C22 H22 119.8 . . ?
C23 C22 C21 120.37(19) . . ?
C23 C22 H22 119.8 . . ?
C22 C23 H23 120.2 . . ?
C24 C23 C22 119.67(18) . . ?
C24 C23 H23 120.2 . . ?
C23 C24 H24 119.6 . . ?
C23 C24 C25 120.8(2) . . ?
C25 C24 H24 119.6 . . ?
C20 C25 H25 120.1 . . ?
C24 C25 C20 119.86(19) . . ?
C24 C25 H25 120.1 . . ?
C27 C26 P1 121.54(14) . . ?
C31 C26 P1 119.75(14) . . ?
C31 C26 C27 118.58(17) . . ?
C26 C27 H27 120.0 . . ?
C28 C27 C26 120.02(18) . . ?
C28 C27 H27 120.0 . . ?
C27 C28 H28 119.6 . . ?
C29 C28 C27 120.86(19) . . ?
C29 C28 H28 119.6 . . ?
C28 C29 H29 120.3 . . ?
C28 C29 C30 119.49(19) . . ?
C30 C29 H29 120.3 . . ?
C29 C30 H30 120.0 . . ?
C29 C30 C31 119.93(19) . . ?
C31 C30 H30 120.0 . . ?
C26 C31 H31 119.4 . . ?
C30 C31 C26 121.11(18) . . ?
C30 C31 H31 119.4 . . ?
C33 C32 P2 117.52(14) . . ?
C33 C32 C37 119.17(17) . . ?
C37 C32 P2 123.16(14) . . ?
C32 C33 H33 119.7 . . ?
C32 C33 C34 120.65(18) . . ?
C34 C33 H33 119.7 . . ?
C33 C34 H34 120.1 . . ?
C35 C34 C33 119.76(19) . . ?
C35 C34 H34 120.1 . . ?
C34 C35 H35 120.0 . . ?
C36 C35 C34 120.09(18) . . ?
C36 C35 H35 120.0 . . ?
C35 C36 H36 119.8 . . ?
C35 C36 C37 120.40(19) . . ?
C37 C36 H36 119.8 . . ?
C32 C37 H37 120.0 . . ?
C36 C37 C32 119.93(18) . . ?
C36 C37 H37 120.0 . . ?
C39 C38 P2 119.50(14) . . ?
C43 C38 P2 121.76(13) . . ?
C43 C38 C39 118.66(17) . . ?
C38 C39 H39 119.8 . . ?
C40 C39 C38 120.48(18) . . ?
C40 C39 H39 119.8 . . ?
C39 C40 H40 119.9 . . ?
C39 C40 C41 120.14(18) . . ?
C41 C40 H40 119.9 . . ?
C40 C41 H41 120.1 . . ?
C42 C41 C40 119.71(18) . . ?
C42 C41 H41 120.1 . . ?
C41 C42 H42 119.9 . . ?
C43 C42 C41 120.20(18) . . ?
C43 C42 H42 119.9 . . ?
C38 C43 H43 119.6 . . ?
C42 C43 C38 120.80(17) . . ?
C42 C43 H43 119.6 . . ?
C45 C44 P3 122.30(14) . . ?
C45 C44 C49 119.03(17) . . ?
C49 C44 P3 118.60(14) . . ?
C44 C45 H45 119.9 . . ?
C46 C45 C44 120.15(17) . . ?
C46 C45 H45 119.9 . . ?
C45 C46 H46 119.8 . . ?
C47 C46 C45 120.41(18) . . ?
C47 C46 H46 119.8 . . ?
C46 C47 H47 120.1 . . ?
C48 C47 C46 119.87(18) . . ?
C48 C47 H47 120.1 . . ?
C47 C48 H48 120.0 . . ?
C47 C48 C49 119.95(19) . . ?
C49 C48 H48 120.0 . . ?
C44 C49 H49 119.7 . . ?
C48 C49 C44 120.58(18) . . ?
C48 C49 H49 119.7 . . ?
C51 C50 C55 118.3(10) . . ?
C51 C50 C56 121.3(9) . . ?
C55 C50 C56 120.4(9) . . ?
C50 C51 H51 119.7 . . ?
C50 C51 C52 120.7(10) . . ?
C52 C51 H51 119.7 . . ?
C51 C52 H52 119.1 . . ?
C51 C52 C53 121.7(11) . . ?
C53 C52 H52 119.1 . . ?
C52 C53 H53 121.7 . . ?
C54 C53 C52 116.7(11) . . ?
C54 C53 H53 121.7 . . ?
C53 C54 H54 119.0 . . ?
C53 C54 C55 122.1(12) . . ?
C55 C54 H54 119.0 . . ?
C50 C55 H55 119.7 . . ?
C54 C55 C50 120.6(11) . . ?
C54 C55 H55 119.7 . . ?
C50 C56 H56A 109.5 . . ?
C50 C56 H56B 109.5 . . ?
C50 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?

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 Fe2 C13 Fe3 -49.49(4) . . . . ?
Fe1 Fe2 C13 O6 138.4(6) . . . . ?
Fe1 P1 C17 C16 34.55(16) . . . . ?
Fe1 P1 C20 C21 76.58(16) . . . . ?
Fe1 P1 C20 C25 -94.82(15) . . . . ?
Fe1 P1 C26 C27 165.16(14) . . . . ?
Fe1 P1 C26 C31 -19.18(18) . . . . ?
Fe1 P3 C19 C16 -39.42(16) . . . . ?
Fe1 P3 C44 C45 119.55(14) . . . . ?
Fe1 P3 C44 C49 -63.48(16) . . . . ?
Fe1 C1 C2 C3 -164.87(14) . . . . ?
Fe1 C1 C2 C7 16.1(3) . . . . ?
Fe2 Fe1 C9 Fe3 34.89(5) . . . . ?
Fe2 Fe1 C9 O2 -157.3(5) . . . . ?
Fe2 P2 C18 C16 63.73(14) . . . . ?
Fe2 P2 C32 C33 -73.16(15) . . . . ?
Fe2 P2 C32 C37 102.31(15) . . . . ?
Fe2 P2 C38 C39 -178.40(12) . . . . ?
Fe2 P2 C38 C43 -1.73(17) . . . . ?
Fe2 P3 C19 C16 47.43(15) . . . . ?
Fe2 P3 C44 C45 29.75(18) . . . . ?
Fe2 P3 C44 C49 -153.28(12) . . . . ?
Fe2 C1 C2 C3 -41.3(2) . . . . ?
Fe2 C1 C2 C7 139.62(16) . . . . ?
Fe3 Fe1 C9 O2 167.9(6) . . . . ?
Fe3 Fe2 C13 O6 -172.1(6) . . . . ?
Fe3 C1 C2 C3 74.8(2) . . . . ?
Fe3 C1 C2 C7 -104.24(19) . . . . ?
P1 Fe1 C9 Fe3 143.24(4) . . . . ?
P1 Fe1 C9 O2 -48.9(6) . . . . ?
P1 C20 C21 C22 -171.03(15) . . . . ?
P1 C20 C25 C24 171.20(15) . . . . ?
P1 C26 C27 C28 176.09(16) . . . . ?
P1 C26 C31 C30 -175.11(17) . . . . ?
P2 Fe2 C13 Fe3 -162.35(3) . . . . ?
P2 Fe2 C13 O6 25.5(6) . . . . ?
P2 C32 C33 C34 176.72(15) . . . . ?
P2 C32 C37 C36 -176.29(15) . . . . ?
P2 C38 C39 C40 175.52(14) . . . . ?
P2 C38 C43 C42 -175.34(14) . . . . ?
P3 Fe1 C9 Fe3 65.4(3) . . . . ?
P3 Fe1 C9 O2 -126.7(5) . . . . ?
P3 Fe2 C13 Fe3 -85.58(9) . . . . ?
P3 Fe2 C13 O6 102.3(6) . . . . ?
P3 C44 C45 C46 176.09(14) . . . . ?
P3 C44 C49 C48 -176.42(15) . . . . ?
C1 Fe1 C9 Fe3 -18.07(7) . . . . ?
C1 Fe1 C9 O2 149.8(5) . . . . ?
C1 Fe2 C13 Fe3 1.01(7) . . . . ?
C1 Fe2 C13 O6 -171.1(6) . . . . ?
C1 C2 C3 C4 177.99(16) . . . . ?
C1 C2 C7 C6 -177.29(17) . . . . ?
C2 C3 C4 C5 -0.1(3) . . . . ?
C3 C2 C7 C6 3.6(3) . . . . ?
C3 C4 C5 C6 2.5(3) . . . . ?
C4 C5 C6 C7 -1.7(3) . . . . ?
C5 C6 C7 C2 -1.4(3) . . . . ?
C7 C2 C3 C4 -2.9(3) . . . . ?
C8 Fe1 C9 Fe3 -119.94(6) . . . . ?
C8 Fe1 C9 O2 47.9(6) . . . . ?
C14 Fe2 C13 Fe3 106.08(6) . . . . ?
C14 Fe2 C13 O6 -66.0(6) . . . . ?
C15 C16 C17 P1 175.88(12) . . . . ?
C15 C16 C18 P2 116.60(14) . . . . ?
C15 C16 C19 P3 -171.67(12) . . . . ?
C17 P1 C20 C21 -52.42(17) . . . . ?
C17 P1 C20 C25 136.18(16) . . . . ?
C17 P1 C26 C27 -59.43(17) . . . . ?
C17 P1 C26 C31 116.23(16) . . . . ?
C17 C16 C18 P2 -125.30(14) . . . . ?
C17 C16 C19 P3 72.22(17) . . . . ?
C18 P2 C32 C33 160.47(14) . . . . ?
C18 P2 C32 C37 -24.07(17) . . . . ?
C18 P2 C38 C39 -51.02(16) . . . . ?
C18 P2 C38 C43 125.65(15) . . . . ?
C18 C16 C17 P1 57.72(18) . . . . ?
C18 C16 C19 P3 -51.49(19) . . . . ?
C19 P3 C44 C45 -107.49(16) . . . . ?
C19 P3 C44 C49 69.48(16) . . . . ?
C19 C16 C17 P1 -68.80(17) . . . . ?
C19 C16 C18 P2 -2.9(2) . . . . ?
C20 P1 C17 C16 154.69(14) . . . . ?
C20 P1 C26 C27 44.90(18) . . . . ?
C20 P1 C26 C31 -139.44(16) . . . . ?
C20 C21 C22 C23 -0.4(3) . . . . ?
C21 C20 C25 C24 -0.2(3) . . . . ?
C21 C22 C23 C24 -0.1(3) . . . . ?
C22 C23 C24 C25 0.5(3) . . . . ?
C23 C24 C25 C20 -0.3(3) . . . . ?
C25 C20 C21 C22 0.6(3) . . . . ?
C26 P1 C17 C16 -98.85(14) . . . . ?
C26 P1 C20 C21 -156.85(15) . . . . ?
C26 P1 C20 C25 31.75(17) . . . . ?
C26 C27 C28 C29 -0.7(3) . . . . ?
C27 C26 C31 C30 0.7(3) . . . . ?
C27 C28 C29 C30 0.0(4) . . . . ?
C28 C29 C30 C31 1.1(4) . . . . ?
C29 C30 C31 C26 -1.4(4) . . . . ?
C31 C26 C27 C28 0.4(3) . . . . ?
C32 P2 C18 C16 -169.32(13) . . . . ?
C32 P2 C38 C39 54.52(16) . . . . ?
C32 P2 C38 C43 -128.81(15) . . . . ?
C32 C33 C34 C35 -0.8(3) . . . . ?
C33 C32 C37 C36 -0.9(3) . . . . ?
C33 C34 C35 C36 0.3(3) . . . . ?
C34 C35 C36 C37 -0.1(3) . . . . ?
C35 C36 C37 C32 0.4(3) . . . . ?
C37 C32 C33 C34 1.1(3) . . . . ?
C38 P2 C18 C16 -65.67(14) . . . . ?
C38 P2 C32 C33 55.42(15) . . . . ?
C38 P2 C32 C37 -129.12(16) . . . . ?
C38 C39 C40 C41 0.4(3) . . . . ?
C39 C38 C43 C42 1.4(3) . . . . ?
C39 C40 C41 C42 0.4(3) . . . . ?
C40 C41 C42 C43 -0.3(3) . . . . ?
C41 C42 C43 C38 -0.6(3) . . . . ?
C43 C38 C39 C40 -1.3(3) . . . . ?
C44 P3 C19 C16 -171.92(14) . . . . ?
C44 C45 C46 C47 0.2(3) . . . . ?
C45 C44 C49 C48 0.7(3) . . . . ?
C45 C46 C47 C48 0.8(3) . . . . ?
C46 C47 C48 C49 -1.0(3) . . . . ?
C47 C48 C49 C44 0.3(3) . . . . ?
C49 C44 C45 C46 -0.9(3) . . . . ?
C50 C51 C52 C53 -1.0(12) . . . . ?
C51 C50 C55 C54 -0.5(9) . . . . ?
C51 C52 C53 C54 0.7(10) . . . . ?
C52 C53 C54 C55 -0.3(5) . . . . ?
C53 C54 C55 C50 0.2(5) . . . . ?
C55 C50 C51 C52 0.8(11) . . . . ?
C56 C50 C51 C52 179.9(8) . . . . ?
C56 C50 C55 C54 -179.6(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
# start Validation Reply Form
_vrf_PLAT230_compound10          
;
PROBLEM: Hirshfeld Test Diff for O6 --C13 . 8.0 s.u.
RESPONSE: Carbonyl ligands often fail the Hirshfeld test,- 
citation "D. Braga & T. F. Koetzle, Acta Cryst. (1988). B44, 151-156.'
;
_vrf_PLAT042_compound10          
;
PROBLEM: Calc. and Reported MoietyFormula Strings Differ Please Check
RESPONSE: Calc and reported MoietyFormula Strings are equivalent:
 [one is 2x (unitA), 1 x (unitB); the other is 1x (unit A), 0.5 x (unitB]
;
# end Validation Reply Form
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_abscor_fe6cco17
_database_code_depnum_ccdc_archive 'CCDC 2335756'
loop_
_audit_author_name
_audit_author_address
'Vincent M. Lynch'
;University of Texas at Austin
United States of America
;
_audit_update_record             
;
2024-05-25 deposited with the CCDC.	2024-06-03 downloaded from the CCDC.
;
_audit_creation_date             2024-05-23
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        Fe6C(CO)17
_chemical_formula_moiety         '2(C18 Fe6 O17)'
_chemical_formula_sum            'C36 Fe12 O34'
_chemical_formula_weight         1646.56
_chemical_melting_point          ?
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'
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_H-M_alt        'P 1 2/c 1'
_space_group_name_Hall           '-P 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'

_cell_length_a                   16.9478(3)
_cell_length_b                   8.96230(10)
_cell_length_c                   17.1515(3)
_cell_angle_alpha                90
_cell_angle_beta                 115.433(2)
_cell_angle_gamma                90
_cell_volume                     2352.69(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7441
_cell_measurement_temperature    100.00(13)
_cell_measurement_theta_max      76.3210
_cell_measurement_theta_min      4.9430
_shelx_estimated_absorpt_T_max   0.230
_shelx_estimated_absorpt_T_min   0.095
_exptl_absorpt_coefficient_mu    29.717
_exptl_absorpt_correction_T_max  0.407
_exptl_absorpt_correction_T_min  0.133
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.94a (Rigaku Oxford Diffraction, 2023)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    2.324
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1600
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 -6 1 0.0427
-5 5 0 0.0488
-3 3 -7 0.0595
9 2 1 0.0699
-9 -2 9 0.0477
9 2 -8 0.0689
0 0 10 0.0350
0 0 -10 0.0545
5 -5 -6 0.0450
-7 -4 0 0.0663
-10 -2 3 0.0650
5 -5 -3 0.0449
-7 4 3 0.0441
8 3 -1 0.0687
2 6 -1 0.0524
7 4 -6 0.0532
1 4 -7 0.0586
-7 -4 5 0.0447
-5 5 6 0.0281

_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.07
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0384
_diffrn_reflns_av_unetI/netI     0.0351
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.950
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            15524
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.950
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.809
_diffrn_reflns_theta_min         2.887
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.950
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -115.00 -34.00   0.50    1.44    -- -105.11  77.00 -30.00  162
  2  ω    -75.00 -33.00   0.50    1.44    -- -105.11  61.00 -30.00   84
  3  ω   -132.00 -58.00   0.50    1.44    -- -105.11  88.00 128.00  148
  4  ω    -70.00  24.00   0.50    0.40    --  -48.33  88.00 128.00  188
  5  ω     82.00 120.00   0.50    0.40    --   48.33  57.00 -60.00   76
  6  ω     84.00 117.00   0.50    0.40    --   48.33  57.00-150.00   66
  7  ω     85.00 121.00   0.50    0.40    --   48.33  57.00  90.00   72
  8  ω     79.00 176.00   0.50    1.44    --  105.11  88.00 128.00  194
  9  ω     34.00  69.00   0.50    1.44    --  105.11 -61.00  60.00   70
 10  ω     38.00  69.00   0.50    1.44    --  105.11 -61.00 150.00   62
 11  ω     33.00  69.00   0.50    1.44    --  105.11 -61.00  30.00   72
 12  ω     35.00  62.00   0.50    1.44    --  105.11 -61.00-120.00   54
 13  ω    -23.00   2.00   0.50    0.40    --   48.33 -88.00  12.00   50
 14  ω     58.00  83.00   0.50    1.44    --  105.11 -88.00  12.00   50
 15  ω     10.00  74.00   0.50    0.40    --   48.33 -88.00  12.00  128
 16  ω   -119.00 -82.00   0.50    0.40    --  -48.33 -57.00 120.00   74
 17  ω   -176.00-135.00   0.50    1.44    -- -105.11 -88.00  12.00   82
 18  ω   -177.00 -95.00   0.50    1.44    -- -105.11 -15.00  90.00  164
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at home/near, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4141
_reflns_number_total             4728
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.94a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.94a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.94a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.556
_refine_diff_density_min         -0.678
_refine_diff_density_rms         0.107
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     373
_refine_ls_number_reflns         4728
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0416
_refine_ls_R_factor_gt           0.0345
_refine_ls_restrained_S_all      1.059
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0436P)²+3.4308P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0867
_refine_ls_wR_factor_ref         0.0910
_refine_special_details          ?
_olex2_refinement_description    
;
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.01842(3) 0.06167(5) 0.33321(3) 0.01109(12) Uani 1 1 d . . . . .
Fe2 Fe 0.12087(3) 0.22257(5) 0.27344(3) 0.01107(12) Uani 1 1 d . . . . .
Fe3 Fe 0.01958(3) 0.36490(5) 0.33241(3) 0.01154(12) Uani 1 1 d . . . . .
Fe4 Fe 0.48639(3) 0.10077(5) 0.66842(3) 0.01171(12) Uani 1 1 d . . . . .
Fe5 Fe 0.48534(3) 0.40782(5) 0.66903(3) 0.01240(12) Uani 1 1 d . . . . .
Fe6 Fe 0.62226(3) 0.26275(5) 0.78014(3) 0.01228(12) Uani 1 1 d . . . . .
O1 O -0.11659(15) -0.1656(3) 0.30306(16) 0.0217(5) Uani 1 1 d . . . . .
O7 O 0.000000 0.6597(3) 0.250000 0.0203(7) Uani 1 2 d S T P . .
O13 O 0.71486(15) 0.5495(3) 0.82485(16) 0.0215(5) Uani 1 1 d . . . . .
O12 O 0.62293(15) -0.1244(3) 0.70289(16) 0.0209(5) Uani 1 1 d . . . . .
O16 O 0.500000 0.7016(3) 0.750000 0.0190(7) Uani 1 2 d S T P . .
O5 O 0.20861(15) 0.5135(3) 0.30676(16) 0.0224(5) Uani 1 1 d . . . . .
O2 O 0.02865(16) 0.1641(3) 0.50021(15) 0.0230(5) Uani 1 1 d . . . . .
O15 O 0.69847(16) 0.1949(3) 0.65888(17) 0.0259(5) Uani 1 1 d . . . . .
O6 O 0.18986(16) 0.1532(3) 0.14651(17) 0.0266(5) Uani 1 1 d . . . . .
O11 O 0.48287(17) 0.1894(3) 0.50214(16) 0.0266(5) Uani 1 1 d . . . . .
O14 O 0.76789(15) 0.1282(3) 0.92917(17) 0.0270(6) Uani 1 1 d . . . . .
O18 O 0.60430(15) 0.5556(3) 0.61060(17) 0.0259(5) Uani 1 1 d . . . . .
O17 O 0.34574(16) 0.5491(3) 0.51842(16) 0.0291(6) Uani 1 1 d . . . . .
O9 O -0.08542(15) 0.5144(3) 0.40693(16) 0.0259(5) Uani 1 1 d . . . . .
O4 O 0.27254(15) 0.0960(3) 0.41980(16) 0.0281(6) Uani 1 1 d . . . . .
O3 O 0.15011(16) -0.1722(3) 0.41680(18) 0.0312(6) Uani 1 1 d . . . . .
O10 O 0.35585(16) -0.1362(3) 0.58695(18) 0.0288(6) Uani 1 1 d . . . . .
O8 O 0.17559(16) 0.4684(3) 0.48176(17) 0.0343(7) Uani 1 1 d . . . . .
C8 C 0.000000 0.5303(5) 0.250000 0.0159(9) Uani 1 2 d S T P . .
C1 C 0.000000 0.2122(5) 0.250000 0.0120(8) Uani 1 2 d S T P . .
C18 C 0.500000 0.5724(5) 0.750000 0.0136(8) Uani 1 2 d S T P . .
C11 C 0.500000 0.2535(5) 0.750000 0.0127(8) Uani 1 2 d S T P . .
C15 C 0.6775(2) 0.4396(4) 0.8092(2) 0.0164(6) Uani 1 1 d . . . . .
C16 C 0.7085(2) 0.1736(4) 0.8714(2) 0.0188(6) Uani 1 1 d . . . . .
C12 C 0.4048(2) -0.0423(4) 0.6187(2) 0.0194(7) Uani 1 1 d . . . . .
C13 C 0.4818(2) 0.1715(4) 0.5674(2) 0.0185(6) Uani 1 1 d . . . . .
C10 C -0.0460(2) 0.4536(4) 0.3778(2) 0.0174(6) Uani 1 1 d . . . . .
C4 C 0.1013(2) -0.0798(4) 0.3841(2) 0.0211(7) Uani 1 1 d . . . . .
C5 C 0.2108(2) 0.1379(4) 0.3639(2) 0.0180(6) Uani 1 1 d . . . . .
C17 C 0.6686(2) 0.2194(4) 0.7051(2) 0.0183(7) Uani 1 1 d . . . . .
C3 C 0.0266(2) 0.1395(3) 0.4341(2) 0.0176(6) Uani 1 1 d . . . . .
C6 C 0.1736(2) 0.4010(4) 0.2955(2) 0.0175(6) Uani 1 1 d . . . . .
C20 C 0.5596(2) 0.4934(4) 0.6336(2) 0.0172(6) Uani 1 1 d . . . . .
C9 C 0.1162(2) 0.4303(4) 0.4223(2) 0.0206(7) Uani 1 1 d . . . . .
C14 C 0.5703(2) -0.0351(3) 0.6908(2) 0.0161(6) Uani 1 1 d . . . . .
C7 C 0.1625(2) 0.1771(4) 0.1952(2) 0.0186(6) Uani 1 1 d . . . . .
C2 C -0.0646(2) -0.0758(4) 0.3138(2) 0.0163(6) Uani 1 1 d . . . . .
C19 C 0.3976(2) 0.4911(4) 0.5771(2) 0.0187(6) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 Fe1 2.6469(9) 2 ?
Fe1 Fe2 2.7703(6) . ?
Fe1 Fe2 2.6999(6) 2 ?
Fe1 Fe3 2.7178(6) . ?
Fe1 C1 1.890(3) . ?
Fe1 C4 1.814(4) . ?
Fe1 C3 1.814(3) . ?
Fe1 C2 1.790(3) . ?
Fe2 Fe3 2.6224(6) 2 ?
Fe2 Fe3 2.6624(6) . ?
Fe2 C1 1.9129(5) . ?
Fe2 C5 1.810(3) . ?
Fe2 C6 1.792(3) . ?
Fe2 C7 1.811(3) . ?
Fe3 Fe3 2.6116(9) 2 ?
Fe3 C8 1.975(3) . ?
Fe3 C1 1.891(3) . ?
Fe3 C10 1.793(3) . ?
Fe3 C9 1.798(3) . ?
Fe4 Fe4 2.6335(9) 2_656 ?
Fe4 Fe5 2.7519(6) . ?
Fe4 Fe6 2.7003(6) . ?
Fe4 Fe6 2.7699(6) 2_656 ?
Fe4 C11 1.899(3) . ?
Fe4 C12 1.808(3) . ?
Fe4 C13 1.815(3) . ?
Fe4 C14 1.785(3) . ?
Fe5 Fe5 2.6032(9) 2_656 ?
Fe5 Fe6 2.6725(7) 2_656 ?
Fe5 Fe6 2.6284(6) . ?
Fe5 C18 1.967(3) . ?
Fe5 C11 1.899(3) . ?
Fe5 C20 1.788(3) . ?
Fe5 C19 1.799(3) . ?
Fe6 C11 1.9099(5) . ?
Fe6 C15 1.798(3) . ?
Fe6 C16 1.806(3) . ?
Fe6 C17 1.815(3) . ?
O1 C2 1.148(4) . ?
O7 C8 1.160(5) . ?
O13 C15 1.140(4) . ?
O12 C14 1.149(4) . ?
O16 C18 1.158(5) . ?
O5 C6 1.143(4) . ?
O2 C3 1.142(4) . ?
O15 C17 1.130(4) . ?
O6 C7 1.136(4) . ?
O11 C13 1.139(4) . ?
O14 C16 1.141(4) . ?
O18 C20 1.139(4) . ?
O17 C19 1.139(4) . ?
O9 C10 1.132(4) . ?
O4 C5 1.138(4) . ?
O3 C4 1.134(4) . ?
O10 C12 1.143(4) . ?
O8 C9 1.135(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
Fe1 Fe1 Fe2 62.405(18) 2 2 ?
Fe1 Fe1 Fe2 59.735(17) 2 . ?
Fe1 Fe1 Fe3 89.623(14) 2 . ?
Fe2 Fe1 Fe2 88.62(2) 2 . ?
Fe2 Fe1 Fe3 57.900(16) 2 . ?
Fe3 Fe1 Fe2 58.032(16) . . ?
C1 Fe1 Fe1 45.56(9) . 2 ?
C1 Fe1 Fe2 43.569(13) . . ?
C1 Fe1 Fe2 45.115(14) . 2 ?
C1 Fe1 Fe3 44.07(9) . . ?
C4 Fe1 Fe1 107.09(11) . 2 ?
C4 Fe1 Fe2 166.06(11) . 2 ?
C4 Fe1 Fe2 93.59(10) . . ?
C4 Fe1 Fe3 134.07(11) . . ?
C4 Fe1 C1 134.81(11) . . ?
C4 Fe1 C3 94.82(15) . . ?
C3 Fe1 Fe1 156.08(10) . 2 ?
C3 Fe1 Fe2 110.42(10) . . ?
C3 Fe1 Fe2 97.31(10) . 2 ?
C3 Fe1 Fe3 67.81(10) . . ?
C3 Fe1 C1 111.43(13) . . ?
C2 Fe1 Fe1 89.81(10) . 2 ?
C2 Fe1 Fe2 81.54(10) . 2 ?
C2 Fe1 Fe2 148.94(10) . . ?
C2 Fe1 Fe3 133.94(10) . . ?
C2 Fe1 C1 119.27(11) . . ?
C2 Fe1 C4 89.60(14) . . ?
C2 Fe1 C3 100.06(14) . . ?
Fe1 Fe2 Fe1 57.861(19) 2 . ?
Fe3 Fe2 Fe1 89.000(18) 2 . ?
Fe3 Fe2 Fe1 59.996(16) . . ?
Fe3 Fe2 Fe1 61.393(17) 2 2 ?
Fe3 Fe2 Fe1 89.682(18) . 2 ?
Fe3 Fe2 Fe3 59.22(2) 2 . ?
C1 Fe2 Fe1 42.92(9) . . ?
C1 Fe2 Fe1 44.43(9) . 2 ?
C1 Fe2 Fe3 46.08(9) . 2 ?
C1 Fe2 Fe3 45.25(9) . . ?
C5 Fe2 Fe1 83.98(10) . . ?
C5 Fe2 Fe1 121.74(11) . 2 ?
C5 Fe2 Fe3 167.77(10) . 2 ?
C5 Fe2 Fe3 108.55(10) . . ?
C5 Fe2 C1 126.25(12) . . ?
C5 Fe2 C7 95.08(14) . . ?
C6 Fe2 Fe1 136.18(10) . . ?
C6 Fe2 Fe1 146.29(10) . 2 ?
C6 Fe2 Fe3 80.59(10) . . ?
C6 Fe2 Fe3 86.24(10) . 2 ?
C6 Fe2 C1 118.67(16) . . ?
C6 Fe2 C5 91.89(15) . . ?
C6 Fe2 C7 92.28(14) . . ?
C7 Fe2 Fe1 131.52(10) . . ?
C7 Fe2 Fe1 83.30(10) . 2 ?
C7 Fe2 Fe3 155.42(10) . . ?
C7 Fe2 Fe3 97.06(10) . 2 ?
C7 Fe2 C1 123.80(11) . . ?
Fe2 Fe3 Fe1 60.708(17) 2 . ?
Fe2 Fe3 Fe1 61.972(17) . . ?
Fe2 Fe3 Fe2 92.62(2) 2 . ?
Fe3 Fe3 Fe1 90.369(14) 2 . ?
Fe3 Fe3 Fe2 59.627(18) 2 . ?
Fe3 Fe3 Fe2 61.153(18) 2 2 ?
C8 Fe3 Fe1 138.99(9) . . ?
C8 Fe3 Fe2 92.64(6) . 2 ?
C8 Fe3 Fe2 91.45(6) . . ?
C8 Fe3 Fe3 48.62(9) . 2 ?
C1 Fe3 Fe1 44.03(9) . . ?
C1 Fe3 Fe2 45.919(14) . . ?
C1 Fe3 Fe2 46.766(14) . 2 ?
C1 Fe3 Fe3 46.34(9) . 2 ?
C1 Fe3 C8 94.96(12) . . ?
C10 Fe3 Fe1 115.74(10) . . ?
C10 Fe3 Fe2 88.21(10) . 2 ?
C10 Fe3 Fe2 176.54(10) . . ?
C10 Fe3 Fe3 123.57(10) . 2 ?
C10 Fe3 C8 91.87(12) . . ?
C10 Fe3 C1 134.64(10) . . ?
C10 Fe3 C9 89.37(15) . . ?
C9 Fe3 Fe1 109.11(12) . . ?
C9 Fe3 Fe2 89.07(11) . . ?
C9 Fe3 Fe2 166.82(11) . 2 ?
C9 Fe3 Fe3 130.00(11) . 2 ?
C9 Fe3 C8 100.39(13) . . ?
C9 Fe3 C1 132.81(11) . . ?
Fe4 Fe4 Fe5 89.682(14) 2_656 . ?
Fe4 Fe4 Fe6 62.557(18) 2_656 . ?
Fe4 Fe4 Fe6 59.902(18) 2_656 2_656 ?
Fe5 Fe4 Fe6 57.892(16) . 2_656 ?
Fe6 Fe4 Fe5 57.634(16) . . ?
Fe6 Fe4 Fe6 88.47(2) . 2_656 ?
C11 Fe4 Fe4 46.11(9) . 2_656 ?
C11 Fe4 Fe5 43.58(9) . . ?
C11 Fe4 Fe6 45.014(15) . . ?
C11 Fe4 Fe6 43.502(13) . 2_656 ?
C12 Fe4 Fe4 104.51(11) . 2_656 ?
C12 Fe4 Fe5 134.91(10) . . ?
C12 Fe4 Fe6 164.17(11) . . ?
C12 Fe4 Fe6 92.49(10) . 2_656 ?
C12 Fe4 C11 133.21(11) . . ?
C12 Fe4 C13 94.99(15) . . ?
C13 Fe4 Fe4 158.53(10) . 2_656 ?
C13 Fe4 Fe5 69.93(10) . . ?
C13 Fe4 Fe6 111.06(10) . 2_656 ?
C13 Fe4 Fe6 99.41(10) . . ?
C13 Fe4 C11 113.18(14) . . ?
C14 Fe4 Fe4 90.69(10) . 2_656 ?
C14 Fe4 Fe5 133.43(10) . . ?
C14 Fe4 Fe6 150.09(10) . 2_656 ?
C14 Fe4 Fe6 81.74(10) . . ?
C14 Fe4 C11 120.01(11) . . ?
C14 Fe4 C12 89.70(14) . . ?
C14 Fe4 C13 98.43(14) . . ?
Fe5 Fe5 Fe4 90.312(14) 2_656 . ?
Fe5 Fe5 Fe6 61.436(19) 2_656 . ?
Fe5 Fe5 Fe6 59.745(18) 2_656 2_656 ?
Fe6 Fe5 Fe4 61.392(17) 2_656 . ?
Fe6 Fe5 Fe4 60.197(17) . . ?
Fe6 Fe5 Fe6 92.09(2) . 2_656 ?
C18 Fe5 Fe4 138.88(9) . . ?
C18 Fe5 Fe5 48.57(8) . 2_656 ?
C18 Fe5 Fe6 91.80(6) . 2_656 ?
C18 Fe5 Fe6 93.12(6) . . ?
C11 Fe5 Fe4 43.57(9) . . ?
C11 Fe5 Fe5 46.74(9) . 2_656 ?
C11 Fe5 Fe6 45.608(14) . 2_656 ?
C11 Fe5 Fe6 46.536(14) . . ?
C11 Fe5 C18 95.31(12) . . ?
C20 Fe5 Fe4 114.90(10) . . ?
C20 Fe5 Fe5 121.52(11) . 2_656 ?
C20 Fe5 Fe6 85.84(10) . . ?
C20 Fe5 Fe6 176.29(10) . 2_656 ?
C20 Fe5 C18 91.39(12) . . ?
C20 Fe5 C11 132.12(10) . . ?
C20 Fe5 C19 87.81(14) . . ?
C19 Fe5 Fe4 114.56(11) . . ?
C19 Fe5 Fe5 129.93(10) . 2_656 ?
C19 Fe5 Fe6 93.71(10) . 2_656 ?
C19 Fe5 Fe6 168.56(11) . . ?
C19 Fe5 C18 96.54(13) . . ?
C19 Fe5 C11 137.89(11) . . ?
Fe4 Fe6 Fe4 57.54(2) . 2_656 ?
Fe5 Fe6 Fe4 60.717(17) 2_656 2_656 ?
Fe5 Fe6 Fe4 89.398(19) . 2_656 ?
Fe5 Fe6 Fe4 89.976(19) 2_656 . ?
Fe5 Fe6 Fe4 62.169(17) . . ?
Fe5 Fe6 Fe5 58.82(2) . 2_656 ?
C11 Fe6 Fe4 43.20(9) . 2_656 ?
C11 Fe6 Fe4 44.69(9) . . ?
C11 Fe6 Fe5 46.20(9) . . ?
C11 Fe6 Fe5 45.28(9) . 2_656 ?
C15 Fe6 Fe4 148.64(10) . . ?
C15 Fe6 Fe4 135.36(10) . 2_656 ?
C15 Fe6 Fe5 80.08(10) . 2_656 ?
C15 Fe6 Fe5 87.55(10) . . ?
C15 Fe6 C11 119.22(16) . . ?
C15 Fe6 C16 91.08(14) . . ?
C15 Fe6 C17 93.04(14) . . ?
C16 Fe6 Fe4 120.21(11) . . ?
C16 Fe6 Fe4 83.85(10) . 2_656 ?
C16 Fe6 Fe5 110.11(11) . 2_656 ?
C16 Fe6 Fe5 168.91(11) . . ?
C16 Fe6 C11 126.53(13) . . ?
C16 Fe6 C17 94.89(15) . . ?
C17 Fe6 Fe4 83.01(10) . . ?
C17 Fe6 Fe4 131.54(10) . 2_656 ?
C17 Fe6 Fe5 154.06(11) . 2_656 ?
C17 Fe6 Fe5 96.17(10) . . ?
C17 Fe6 C11 123.24(11) . . ?
Fe3 C8 Fe3 82.75(17) . 2 ?
O7 C8 Fe3 138.62(9) . 2 ?
O7 C8 Fe3 138.62(9) . . ?
Fe1 C1 Fe1 88.89(18) 2 . ?
Fe1 C1 Fe2 90.45(9) . 2 ?
Fe1 C1 Fe2 93.51(9) . . ?
Fe1 C1 Fe2 90.45(9) 2 . ?
Fe1 C1 Fe2 93.51(9) 2 2 ?
Fe1 C1 Fe3 91.90(2) . . ?
Fe1 C1 Fe3 178.97(14) 2 . ?
Fe1 C1 Fe3 178.97(14) . 2 ?
Fe1 C1 Fe3 91.90(2) 2 2 ?
Fe2 C1 Fe2 174.4(2) . 2 ?
Fe3 C1 Fe2 88.83(10) . . ?
Fe3 C1 Fe2 88.83(10) 2 2 ?
Fe3 C1 Fe2 87.15(9) . 2 ?
Fe3 C1 Fe2 87.15(9) 2 . ?
Fe3 C1 Fe3 87.33(18) . 2 ?
Fe5 C18 Fe5 82.86(17) . 2_656 ?
O16 C18 Fe5 138.57(8) . 2_656 ?
O16 C18 Fe5 138.57(8) . . ?
Fe4 C11 Fe4 87.78(17) . 2_656 ?
Fe4 C11 Fe6 90.29(9) . . ?
Fe4 C11 Fe6 90.29(9) 2_656 2_656 ?
Fe4 C11 Fe6 93.30(9) . 2_656 ?
Fe4 C11 Fe6 93.30(9) 2_656 . ?
Fe5 C11 Fe4 92.85(2) 2_656 2_656 ?
Fe5 C11 Fe4 92.85(2) . . ?
Fe5 C11 Fe4 179.15(13) . 2_656 ?
Fe5 C11 Fe4 179.15(13) 2_656 . ?
Fe5 C11 Fe5 86.52(17) 2_656 . ?
Fe5 C11 Fe6 87.26(9) . . ?
Fe5 C11 Fe6 87.26(9) 2_656 2_656 ?
Fe5 C11 Fe6 89.11(10) 2_656 . ?
Fe5 C11 Fe6 89.11(10) . 2_656 ?
Fe6 C11 Fe6 175.0(2) . 2_656 ?
O13 C15 Fe6 176.1(3) . . ?
O14 C16 Fe6 173.5(3) . . ?
O10 C12 Fe4 177.2(3) . . ?
O11 C13 Fe4 167.3(3) . . ?
O9 C10 Fe3 177.4(3) . . ?
O3 C4 Fe1 176.5(3) . . ?
O4 C5 Fe2 172.9(3) . . ?
O15 C17 Fe6 178.6(3) . . ?
O2 C3 Fe1 168.2(3) . . ?
O5 C6 Fe2 176.8(3) . . ?
O18 C20 Fe5 176.0(3) . . ?
O8 C9 Fe3 176.5(3) . . ?
O12 C14 Fe4 178.0(3) . . ?
O6 C7 Fe2 177.7(3) . . ?
O1 C2 Fe1 178.4(3) . . ?
O17 C19 Fe5 175.9(3) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_compound8
_database_code_depnum_ccdc_archive 'CCDC 2267849'
loop_
_audit_author_name
_audit_author_address
'Vincent M. Lynch'
;University of Texas at Austin
United States of America
;
_audit_update_record             
;
2023-06-06 deposited with the CCDC.	2024-06-03 downloaded from the CCDC.
;
_audit_creation_date             2023-01-19
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C52 H39 Fe4 O10 P3'
_chemical_formula_sum            'C52 H39 Fe4 O10 P3'
_chemical_formula_weight         1140.14
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C108 H108 N108 O108 P108 Fe108 '
_chemical_oxdiff_usercomment     'black crystal, block'
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   10.2347(3)
_cell_length_b                   24.9460(6)
_cell_length_c                   19.6152(6)
_cell_angle_alpha                90
_cell_angle_beta                 104.582(3)
_cell_angle_gamma                90
_cell_volume                     4846.7(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9672
_cell_measurement_temperature    100.02(12)
_cell_measurement_theta_max      73.1950
_cell_measurement_theta_min      4.3910
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    10.843
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.11829
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.71a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic greenish black'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   greenish
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.563
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2320
_exptl_crystal_preparation       'From the reaction of 2 with Triphos in MeCN.'
_exptl_crystal_recrystallization_method 
'Slow evaporation from a solution of 8 in diethyl ether.'
_exptl_crystal_size_max          0.426
_exptl_crystal_size_mid          0.227
_exptl_crystal_size_min          0.141
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0892
_diffrn_reflns_av_unetI/netI     0.0820
_diffrn_reflns_Laue_measured_fraction_full 0.967
_diffrn_reflns_Laue_measured_fraction_max 0.938
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            24734
_diffrn_reflns_point_group_measured_fraction_full 0.967
_diffrn_reflns_point_group_measured_fraction_max 0.938
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.500
_diffrn_reflns_theta_min         2.925
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.02(12)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2940
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.938
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -112.00 -12.00   1.00   30.00    --  -39.84 -57.00-150.00  100
  2  ω    -72.00  36.00   1.00   30.00    --  -39.84  77.00   0.00  108
  3  ω     34.00 133.00   1.00   37.50    --  107.09 -45.00 -60.00   99
  4  ω     79.00 178.00   1.00   37.50    --  107.09  30.00 120.00   99
  5  ω     24.00 107.00   1.00   37.50    --  107.09 -94.00 -90.00   83
  6  ω     34.00 112.00   1.00   37.50    --  107.09-125.00-120.00   78
  7  ω    103.00 178.00   1.00   37.50    --  107.09  77.00 -60.00   75
  8  ω     97.00 178.00   1.00   37.50    --  107.09 125.00-120.00   81
  9  ω   -112.00 -12.00   1.00   30.00    --  -39.84 -57.00  30.00  100
 10  ω   -112.00 -12.00   1.00   30.00    --  -39.84 -57.00 -60.00  100
 11  ω     79.00 178.00   1.00   37.50    --  107.09  30.00  30.00   99
 12  ω     54.00  85.00   1.00   37.50    --  107.09  15.00-120.00   31
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1488611000
_diffrn_orient_matrix_UB_12      -0.0151295000
_diffrn_orient_matrix_UB_13      0.0314302000
_diffrn_orient_matrix_UB_21      -0.0408285000
_diffrn_orient_matrix_UB_22      -0.0591841000
_diffrn_orient_matrix_UB_23      0.0033601000
_diffrn_orient_matrix_UB_31      0.0182461000
_diffrn_orient_matrix_UB_32      -0.0089636000
_diffrn_orient_matrix_UB_33      -0.0748392000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6227
_reflns_number_total             9172
_reflns_odcompleteness_completeness 95.20
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.71a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.71a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.71a (Rigaku OD, 2020)'
_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)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         1.616
_refine_diff_density_min         -0.705
_refine_diff_density_rms         0.158
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     623
_refine_ls_number_reflns         9172
_refine_ls_number_restraints     414
_refine_ls_R_factor_all          0.1209
_refine_ls_R_factor_gt           0.0804
_refine_ls_restrained_S_all      1.027
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1259P)²+13.9167P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2005
_refine_ls_wR_factor_ref         0.2307
_refine_special_details          ?
_olex2_refinement_description    
;
1. Others
 Fixed Uiso: H00L(0.034) H00A(0.023) H00B(0.023) H00O(0.037) H00C(0.028)
 H00D(0.028) H00E(0.028) H00F(0.028) H00T(0.034) H00U(0.038) H00V(0.034)
 H00X(0.036) H00G(0.039) H00H(0.039) H00I(0.039) H00Z(0.028) H012(0.033)
 H016(0.039) H017(0.039) H018(0.043) H01B(0.045) H01C(0.037) H01F(0.045)
 H2(0.041) H01I(0.042) H01J(0.044) H01K(0.044) H01L(0.044) H01M(0.042)
 H01N(0.041) H01O(0.048) H01P(0.046) H01Q(0.047) H01S(0.054) H01T(0.064)
 H01U(0.06) H01V(0.049) H01W(0.054) H01X(0.053)
 Fixed X: H00L(0.910169) H00A(0.778159) H00B(0.708292) H00O(0.774155)
 H00C(0.636786) H00D(0.734787) H00E(0.496747) H00F(0.420893) H00T(0.658508)
 H00U(0.314576) H00V(1.311278) H00X(1.111261) H00G(0.555024) H00H(0.455259)
 H00I(0.440691) H00Z(1.111836) H012(0.953947) H016(0.905743) H017(1.313712)
 H018(0.807757) H01B(0.666595) H01C(0.377983) H01F(0.916419) H2(0.17656)
 H01I(0.994996) H01J(0.35317) H01K(0.163475) H01L(0.53927) H01M(0.616983)
 H01N(0.556331) H01O(0.465533) H01P(0.158205) H01Q(0.384766) H01S(0.186166)
 H01T(0.995456) H01U(0.804863) H01V(1.047114) H01W(0.377278) H01X(0.345327)
 Fixed Y: H00L(0.700249) H00A(0.710292) H00B(0.746465) H00O(0.553367)
 H00C(0.606886) H00D(0.652172) H00E(0.684024) H00F(0.648408) H00T(0.485955)
 H00U(0.640472) H00V(0.615003) H00X(0.734033) H00G(0.715214) H00H(0.668422)
 H00I(0.724003) H00Z(0.582942) H012(0.509801) H016(0.786885) H017(0.690243)
 H018(0.467541) H01B(0.885937) H01C(0.78204) H01F(0.404114) H2(0.819805)
 H01I(0.425364) H01J(0.874182) H01K(0.863918) H01L(0.510952) H01M(0.418472)
 H01N(0.837666) H01O(0.43186) H01P(0.6125) H01Q(0.578663) H01S(0.533566)
 H01T(0.943202) H01U(0.957228) H01V(0.858274) H01W(0.482088) H01X(0.510523)
 Fixed Z: H00L(0.933899) H00A(0.81825) H00B(0.863044) H00O(0.959539)
 H00C(0.882764) H00D(0.919854) H00E(0.721925) H00F(0.76515) H00T(0.755069)
 H00U(0.639682) H00V(0.934423) H00X(1.001536) H00G(0.914496) H00H(0.88383)
 H00I(0.845353) H00Z(0.863723) H012(0.807401) H016(0.857751) H017(1.003049)
 H018(1.005022) H01B(0.720565) H01C(0.656803) H01F(0.955946) H2(0.665449)
 H01I(0.858036) H01J(0.856745) H01K(0.765781) H01L(0.626723) H01M(0.826429)
 H01N(0.849589) H01O(0.894335) H01P(0.537858) H01Q(0.812984) H01S(0.483681)
 H01T(0.856745) H01U(0.766403) H01V(0.901222) H01W(0.52673) H01X(0.884857)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Fe2 Fe 0.78520(10) 0.61094(4) 0.71830(6) 0.0212(3) Uani 1 1 d . U . . .
Fe1 Fe 0.91509(10) 0.69547(4) 0.69375(6) 0.0247(3) Uani 1 1 d . U . . .
Fe4 Fe 0.75023(11) 0.65434(5) 0.58870(6) 0.0267(3) Uani 1 1 d . U . . .
Fe3 Fe 0.67813(11) 0.74144(4) 0.64571(6) 0.0254(3) Uani 1 1 d . U . . .
P2 P 0.83100(16) 0.60738(7) 0.83754(9) 0.0214(4) Uani 1 1 d . U . . .
P1 P 0.65135(16) 0.77509(7) 0.74761(10) 0.0241(4) Uani 1 1 d . U . . .
P3 P 0.57026(16) 0.59630(7) 0.72298(10) 0.0244(4) Uani 1 1 d . U . . .
O3 O 1.0771(5) 0.5953(2) 0.7320(3) 0.0319(11) Uani 1 1 d . U . . .
O1 O 1.1305(5) 0.7322(2) 0.8144(3) 0.0363(13) Uani 1 1 d . U . . .
O7 O 0.9355(5) 0.8108(2) 0.6667(3) 0.0376(13) Uani 1 1 d . U . . .
O2 O 1.0941(5) 0.6963(2) 0.5994(3) 0.0377(13) Uani 1 1 d . U . . .
O9 O 0.5023(5) 0.6161(2) 0.4888(3) 0.0441(15) Uani 1 1 d . U . . .
O5 O 0.4052(5) 0.7163(2) 0.5621(3) 0.0403(14) Uani 1 1 d . U . . .
O8 O 0.7884(6) 0.7354(2) 0.4884(3) 0.0443(14) Uani 1 1 d . U . . .
O10 O 0.9138(6) 0.5704(2) 0.5437(3) 0.0416(14) Uani 1 1 d . U . . .
O4 O 0.8119(5) 0.5035(2) 0.6605(3) 0.0368(13) Uani 1 1 d . U . . .
O6 O 0.6576(6) 0.8406(2) 0.5604(3) 0.0429(14) Uani 1 1 d . U . . .
C41 C 0.8562(6) 0.5403(3) 0.8770(4) 0.0256(15) Uani 1 1 d . U . . .
C47 C 0.9875(6) 0.6381(3) 0.8901(4) 0.0225(14) Uani 1 1 d . U . . .
C1 C 0.7253(6) 0.6748(3) 0.6802(4) 0.0241(14) Uani 1 1 d . U . . .
C48 C 0.9908(7) 0.6833(3) 0.9331(4) 0.0285(15) Uani 1 1 d . U . . .
H00L H 0.910169 0.700249 0.933899 0.034 Uiso 1 1 calc R U . . .
C14 C 0.6922(6) 0.7260(3) 0.8196(3) 0.0195(13) Uani 1 1 d . U . . .
H00A H 0.778159 0.710292 0.818250 0.023 Uiso 1 1 calc R U . . .
H00B H 0.708292 0.746465 0.863044 0.023 Uiso 1 1 calc R U . . .
C4 C 0.9745(7) 0.6175(3) 0.7228(4) 0.0241(14) Uani 1 1 d . U . . .
C42 C 0.8157(7) 0.5277(3) 0.9378(4) 0.0307(16) Uani 1 1 d . U . . .
H00O H 0.774155 0.553367 0.959539 0.037 Uiso 1 1 calc R U . . .
C16 C 0.6933(6) 0.6361(3) 0.8745(4) 0.0236(14) Uani 1 1 d . U . . .
H00C H 0.636786 0.606886 0.882764 0.028 Uiso 1 1 calc R U . . .
H00D H 0.734787 0.652172 0.919854 0.028 Uiso 1 1 calc R U . . .
C17 C 0.7684(7) 0.8291(3) 0.7846(4) 0.0270(15) Uani 1 1 d . U . . .
C29 C 0.4455(7) 0.5791(3) 0.6407(4) 0.0287(16) Uani 1 1 d . U . . .
C15 C 0.5090(6) 0.6563(3) 0.7576(4) 0.0236(14) Uani 1 1 d . U . . .
H00E H 0.496747 0.684024 0.721925 0.028 Uiso 1 1 calc R U . . .
H00F H 0.420893 0.648408 0.765150 0.028 Uiso 1 1 calc R U . . .
C40 C 0.5968(7) 0.4918(3) 0.7819(4) 0.0281(15) Uani 1 1 d . U . . .
H00T H 0.658508 0.485955 0.755069 0.034 Uiso 1 1 calc R U . . .
C30 C 0.3291(7) 0.6094(3) 0.6164(4) 0.0314(17) Uani 1 1 d . U . . .
H00U H 0.314576 0.640472 0.639682 0.038 Uiso 1 1 calc R U . . .
C51 C 1.2307(7) 0.6325(3) 0.9338(4) 0.0282(16) Uani 1 1 d . U . . .
H00V H 1.311278 0.615003 0.934423 0.034 Uiso 1 1 calc R U . . .
C23 C 0.4913(6) 0.8052(3) 0.7518(4) 0.0249(14) Uani 1 1 d . U . . .
C49 C 1.1112(7) 0.7034(3) 0.9744(4) 0.0297(16) Uani 1 1 d . U . . .
H00X H 1.111261 0.734033 1.001536 0.036 Uiso 1 1 calc R U . . .
C12 C 0.5036(7) 0.6986(3) 0.8721(4) 0.0263(15) Uani 1 1 d . U . . .
H00G H 0.555024 0.715214 0.914496 0.039 Uiso 1 1 calc R U . . .
H00H H 0.455259 0.668422 0.883830 0.039 Uiso 1 1 calc R U . . .
H00I H 0.440691 0.724003 0.845353 0.039 Uiso 1 1 calc R U . . .
C52 C 1.1106(6) 0.6130(3) 0.8915(4) 0.0234(14) Uani 1 1 d . U . . .
H00Z H 1.111836 0.582942 0.863723 0.028 Uiso 1 1 calc R U . . .
C8 C 0.8898(7) 0.7685(3) 0.6719(4) 0.0322(17) Uani 1 1 d . U . . .
C10 C 0.5943(7) 0.6300(3) 0.5318(4) 0.0316(16) Uani 1 1 d . U . . .
C46 C 0.9245(7) 0.5016(3) 0.8473(4) 0.0272(15) Uani 1 1 d . U . . .
H012 H 0.953947 0.509801 0.807401 0.033 Uiso 1 1 calc R U . . .
C6 C 0.5111(7) 0.7257(3) 0.5974(4) 0.0303(16) Uani 1 1 d . U . . .
C2 C 1.0407(7) 0.7173(3) 0.7709(4) 0.0287(15) Uani 1 1 d . U . . .
C35 C 0.5327(7) 0.5413(3) 0.7778(4) 0.0322(17) Uani 1 1 d . U . . .
C18 C 0.8849(7) 0.8210(3) 0.8391(4) 0.0322(16) Uani 1 1 d . U . . .
H016 H 0.905743 0.786885 0.857751 0.039 Uiso 1 1 calc R U . . .
C50 C 1.2325(7) 0.6774(3) 0.9751(4) 0.0328(17) Uani 1 1 d . U . . .
H017 H 1.313712 0.690243 1.003049 0.039 Uiso 1 1 calc R U . . .
C43 C 0.8380(7) 0.4763(3) 0.9655(5) 0.0357(18) Uani 1 1 d . U . . .
H018 H 0.807757 0.467541 1.005022 0.043 Uiso 1 1 calc R U . . .
C7 C 0.6647(8) 0.8026(3) 0.5943(4) 0.0346(17) Uani 1 1 d . U . . .
C11 C 0.8507(7) 0.6026(3) 0.5636(4) 0.0345(17) Uani 1 1 d . U . . .
C22 C 0.7421(8) 0.8801(3) 0.7577(5) 0.0378(18) Uani 1 1 d . U . . .
H01B H 0.666595 0.885937 0.720565 0.045 Uiso 1 1 calc R U . . .
C28 C 0.3747(7) 0.8006(3) 0.6975(4) 0.0305(16) Uani 1 1 d . U . . .
H01C H 0.377983 0.782040 0.656803 0.037 Uiso 1 1 calc R U . . .
C13 C 0.6001(6) 0.6794(3) 0.8277(4) 0.0217(14) Uani 1 1 d . U . . .
C5 C 0.8021(6) 0.5445(3) 0.6856(4) 0.0268(15) Uani 1 1 d . U . . .
C44 C 0.9028(8) 0.4383(3) 0.9364(4) 0.0372(19) Uani 1 1 d . U . . .
H01F H 0.916419 0.404114 0.955946 0.045 Uiso 1 1 calc R U . . .
C27 C 0.2530(7) 0.8230(3) 0.7027(4) 0.0344(17) Uani 1 1 d . U . . .
H2 H 0.176560 0.819805 0.665449 0.041 Uiso 1 1 calc R U . . .
C3 C 1.0200(7) 0.6927(3) 0.6343(4) 0.0283(15) Uani 1 1 d . U . . .
C45 C 0.9485(7) 0.4508(3) 0.8774(4) 0.0347(18) Uani 1 1 d . U . . .
H01I H 0.994996 0.425364 0.858036 0.042 Uiso 1 1 calc R U . . .
C25 C 0.3584(8) 0.8554(3) 0.8165(4) 0.0371(18) Uani 1 1 d . U . . .
H01J H 0.353170 0.874182 0.856745 0.044 Uiso 1 1 calc R U . . .
C26 C 0.2454(8) 0.8496(3) 0.7621(5) 0.0366(18) Uani 1 1 d . U . . .
H01K H 0.163475 0.863918 0.765781 0.044 Uiso 1 1 calc R U . . .
C34 C 0.4627(8) 0.5316(3) 0.6087(4) 0.0365(18) Uani 1 1 d . U . . .
H01L H 0.539270 0.510952 0.626723 0.044 Uiso 1 1 calc R U . . .
C39 C 0.5719(7) 0.4510(3) 0.8245(5) 0.0346(18) Uani 1 1 d . U . . .
H01M H 0.616983 0.418472 0.826429 0.042 Uiso 1 1 calc R U . . .
C24 C 0.4805(8) 0.8336(3) 0.8121(4) 0.0340(17) Uani 1 1 d . U . . .
H01N H 0.556331 0.837666 0.849589 0.041 Uiso 1 1 calc R U . . .
C38 C 0.4800(8) 0.4587(3) 0.8642(5) 0.0396(19) Uani 1 1 d . U . . .
H01O H 0.465533 0.431860 0.894335 0.048 Uiso 1 1 calc R U . . .
C31 C 0.2345(7) 0.5918(3) 0.5561(4) 0.0382(19) Uani 1 1 d . U . . .
H01P H 0.158205 0.612500 0.537858 0.046 Uiso 1 1 calc R U . . .
C36 C 0.4340(8) 0.5470(3) 0.8164(5) 0.0391(19) Uani 1 1 d . U . . .
H01Q H 0.384766 0.578663 0.812984 0.047 Uiso 1 1 calc R U . . .
C9 C 0.7720(7) 0.7046(3) 0.5301(4) 0.0340(17) Uani 1 1 d . U . . .
C32 C 0.2514(8) 0.5447(4) 0.5232(5) 0.045(2) Uani 1 1 d . U . . .
H01S H 0.186166 0.533566 0.483681 0.054 Uiso 1 1 calc R U . . .
C20 C 0.9392(9) 0.9146(4) 0.8385(6) 0.053(2) Uani 1 1 d . U . . .
H01T H 0.995456 0.943202 0.856745 0.064 Uiso 1 1 calc R U . . .
C21 C 0.8256(9) 0.9230(3) 0.7847(6) 0.050(2) Uani 1 1 d . U . . .
H01U H 0.804863 0.957228 0.766403 0.060 Uiso 1 1 calc R U . . .
C19 C 0.9695(8) 0.8639(3) 0.8653(5) 0.041(2) Uani 1 1 d . U . . .
H01V H 1.047114 0.858274 0.901222 0.049 Uiso 1 1 calc R U . . .
C33 C 0.3652(9) 0.5140(3) 0.5488(5) 0.045(2) Uani 1 1 d . U . . .
H01W H 0.377278 0.482088 0.526730 0.054 Uiso 1 1 calc R U . . .
C37 C 0.4097(9) 0.5060(3) 0.8593(5) 0.044(2) Uani 1 1 d . U . . .
H01X H 0.345327 0.510523 0.884857 0.053 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Fe2 Fe1 2.6016(15) . ?
Fe2 Fe4 2.7028(16) . ?
Fe2 P2 2.269(2) . ?
Fe2 P3 2.2545(19) . ?
Fe2 C1 1.801(7) . ?
Fe2 C4 1.924(7) . ?
Fe2 C5 1.802(7) . ?
Fe1 Fe4 2.5287(15) . ?
Fe1 Fe3 2.6332(15) . ?
Fe1 C1 1.962(7) . ?
Fe1 C4 2.075(7) . ?
Fe1 C8 1.876(8) . ?
Fe1 C2 1.806(7) . ?
Fe1 C3 1.775(7) . ?
Fe4 Fe3 2.6326(16) . ?
Fe4 C1 1.943(7) . ?
Fe4 C10 1.807(8) . ?
Fe4 C11 1.794(9) . ?
Fe4 C9 1.752(8) . ?
Fe3 P1 2.247(2) . ?
Fe3 C1 1.813(7) . ?
Fe3 C8 2.203(8) . ?
Fe3 C6 1.778(8) . ?
Fe3 C7 1.815(8) . ?
P2 C41 1.835(7) . ?
P2 C47 1.840(7) . ?
P2 C16 1.882(7) . ?
P1 C14 1.836(7) . ?
P1 C17 1.827(7) . ?
P1 C23 1.822(7) . ?
P3 C29 1.839(7) . ?
P3 C15 1.818(7) . ?
P3 C35 1.842(8) . ?
O3 C4 1.159(8) . ?
O1 C2 1.147(9) . ?
O7 C8 1.167(9) . ?
O2 C3 1.144(9) . ?
O9 C10 1.148(9) . ?
O5 C6 1.154(9) . ?
O8 C9 1.165(9) . ?
O10 C11 1.159(9) . ?
O4 C5 1.149(8) . ?
O6 C7 1.150(9) . ?
C41 C42 1.392(11) . ?
C41 C46 1.403(10) . ?
C47 C48 1.404(10) . ?
C47 C52 1.401(9) . ?
C48 H00L 0.9300 . ?
C48 C49 1.387(9) . ?
C14 H00A 0.9700 . ?
C14 H00B 0.9700 . ?
C14 C13 1.531(9) . ?
C42 H00O 0.9300 . ?
C42 C43 1.389(10) . ?
C16 H00C 0.9700 . ?
C16 H00D 0.9700 . ?
C16 C13 1.573(9) . ?
C17 C18 1.401(10) . ?
C17 C22 1.378(10) . ?
C29 C30 1.391(9) . ?
C29 C34 1.371(10) . ?
C15 H00E 0.9700 . ?
C15 H00F 0.9700 . ?
C15 C13 1.564(9) . ?
C40 H00T 0.9300 . ?
C40 C35 1.392(10) . ?
C40 C39 1.380(11) . ?
C30 H00U 0.9300 . ?
C30 C31 1.397(10) . ?
C51 H00V 0.9300 . ?
C51 C52 1.386(9) . ?
C51 C50 1.379(11) . ?
C23 C28 1.390(9) . ?
C23 C24 1.407(11) . ?
C49 H00X 0.9300 . ?
C49 C50 1.399(10) . ?
C12 H00G 0.9600 . ?
C12 H00H 0.9600 . ?
C12 H00I 0.9600 . ?
C12 C13 1.547(10) . ?
C52 H00Z 0.9300 . ?
C46 H012 0.9300 . ?
C46 C45 1.392(10) . ?
C35 C36 1.414(11) . ?
C18 H016 0.9300 . ?
C18 C19 1.392(11) . ?
C50 H017 0.9300 . ?
C43 H018 0.9300 . ?
C43 C44 1.362(12) . ?
C22 H01B 0.9300 . ?
C22 C21 1.388(11) . ?
C28 H01C 0.9300 . ?
C28 C27 1.393(10) . ?
C44 H01F 0.9300 . ?
C44 C45 1.389(12) . ?
C27 H2 0.9300 . ?
C27 C26 1.360(12) . ?
C45 H01I 0.9300 . ?
C25 H01J 0.9300 . ?
C25 C26 1.370(11) . ?
C25 C24 1.386(10) . ?
C26 H01K 0.9300 . ?
C34 H01L 0.9300 . ?
C34 C33 1.407(11) . ?
C39 H01M 0.9300 . ?
C39 C38 1.377(12) . ?
C24 H01N 0.9300 . ?
C38 H01O 0.9300 . ?
C38 C37 1.372(12) . ?
C31 H01P 0.9300 . ?
C31 C32 1.371(11) . ?
C36 H01Q 0.9300 . ?
C36 C37 1.386(12) . ?
C32 H01S 0.9300 . ?
C32 C33 1.378(11) . ?
C20 H01T 0.9300 . ?
C20 C21 1.376(13) . ?
C20 C19 1.374(13) . ?
C21 H01U 0.9300 . ?
C19 H01V 0.9300 . ?
C33 H01W 0.9300 . ?
C37 H01X 0.9300 . ?

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
Fe1 Fe2 Fe4 56.90(4) . . ?
P2 Fe2 Fe1 103.89(6) . . ?
P2 Fe2 Fe4 158.36(7) . . ?
P3 Fe2 Fe1 133.48(7) . . ?
P3 Fe2 Fe4 101.75(6) . . ?
P3 Fe2 P2 84.38(7) . . ?
C1 Fe2 Fe1 48.9(2) . . ?
C1 Fe2 Fe4 45.9(2) . . ?
C1 Fe2 P2 115.0(2) . . ?
C1 Fe2 P3 85.8(2) . . ?
C1 Fe2 C4 100.2(3) . . ?
C1 Fe2 C5 136.0(3) . . ?
C4 Fe2 Fe1 52.0(2) . . ?
C4 Fe2 Fe4 84.4(2) . . ?
C4 Fe2 P2 90.7(2) . . ?
C4 Fe2 P3 173.5(2) . . ?
C5 Fe2 Fe1 125.5(2) . . ?
C5 Fe2 Fe4 92.1(2) . . ?
C5 Fe2 P2 108.5(2) . . ?
C5 Fe2 P3 92.7(2) . . ?
C5 Fe2 C4 84.7(3) . . ?
Fe2 Fe1 Fe3 87.23(4) . . ?
Fe4 Fe1 Fe2 63.56(4) . . ?
Fe4 Fe1 Fe3 61.29(4) . . ?
C1 Fe1 Fe2 43.8(2) . . ?
C1 Fe1 Fe4 49.3(2) . . ?
C1 Fe1 Fe3 43.5(2) . . ?
C1 Fe1 C4 90.2(3) . . ?
C4 Fe1 Fe2 46.95(19) . . ?
C4 Fe1 Fe4 86.13(19) . . ?
C4 Fe1 Fe3 133.35(19) . . ?
C8 Fe1 Fe2 141.5(2) . . ?
C8 Fe1 Fe4 100.5(2) . . ?
C8 Fe1 Fe3 55.5(2) . . ?
C8 Fe1 C1 98.6(3) . . ?
C8 Fe1 C4 171.2(3) . . ?
C2 Fe1 Fe2 112.2(2) . . ?
C2 Fe1 Fe4 173.5(2) . . ?
C2 Fe1 Fe3 124.5(2) . . ?
C2 Fe1 C1 131.7(3) . . ?
C2 Fe1 C4 87.4(3) . . ?
C2 Fe1 C8 85.8(3) . . ?
C3 Fe1 Fe2 120.8(3) . . ?
C3 Fe1 Fe4 80.7(2) . . ?
C3 Fe1 Fe3 115.9(2) . . ?
C3 Fe1 C1 130.0(3) . . ?
C3 Fe1 C4 87.7(3) . . ?
C3 Fe1 C8 87.6(3) . . ?
C3 Fe1 C2 98.2(3) . . ?
Fe1 Fe4 Fe2 59.53(4) . . ?
Fe1 Fe4 Fe3 61.31(4) . . ?
Fe3 Fe4 Fe2 85.18(5) . . ?
C1 Fe4 Fe2 41.7(2) . . ?
C1 Fe4 Fe1 50.0(2) . . ?
C1 Fe4 Fe3 43.5(2) . . ?
C10 Fe4 Fe2 109.5(3) . . ?
C10 Fe4 Fe1 160.8(3) . . ?
C10 Fe4 Fe3 104.0(2) . . ?
C10 Fe4 C1 111.0(3) . . ?
C11 Fe4 Fe2 91.2(3) . . ?
C11 Fe4 Fe1 101.8(2) . . ?
C11 Fe4 Fe3 162.0(2) . . ?
C11 Fe4 C1 131.3(3) . . ?
C11 Fe4 C10 93.8(3) . . ?
C9 Fe4 Fe2 153.5(3) . . ?
C9 Fe4 Fe1 94.3(3) . . ?
C9 Fe4 Fe3 77.5(3) . . ?
C9 Fe4 C1 119.1(3) . . ?
C9 Fe4 C10 94.2(3) . . ?
C9 Fe4 C11 99.1(4) . . ?
Fe4 Fe3 Fe1 57.40(4) . . ?
P1 Fe3 Fe1 98.74(6) . . ?
P1 Fe3 Fe4 142.75(7) . . ?
C1 Fe3 Fe1 48.1(2) . . ?
C1 Fe3 Fe4 47.6(2) . . ?
C1 Fe3 P1 95.2(2) . . ?
C1 Fe3 C8 92.3(3) . . ?
C1 Fe3 C7 162.4(3) . . ?
C8 Fe3 Fe1 44.5(2) . . ?
C8 Fe3 Fe4 89.3(2) . . ?
C8 Fe3 P1 90.6(2) . . ?
C6 Fe3 Fe1 140.3(2) . . ?
C6 Fe3 Fe4 85.7(2) . . ?
C6 Fe3 P1 103.9(3) . . ?
C6 Fe3 C1 97.2(3) . . ?
C6 Fe3 C8 161.7(3) . . ?
C6 Fe3 C7 87.8(3) . . ?
C7 Fe3 Fe1 119.9(3) . . ?
C7 Fe3 Fe4 116.6(3) . . ?
C7 Fe3 P1 99.9(3) . . ?
C7 Fe3 C8 78.7(3) . . ?
C41 P2 Fe2 116.2(2) . . ?
C41 P2 C47 97.6(3) . . ?
C41 P2 C16 103.0(3) . . ?
C47 P2 Fe2 119.1(2) . . ?
C47 P2 C16 104.8(3) . . ?
C16 P2 Fe2 113.7(2) . . ?
C14 P1 Fe3 112.4(2) . . ?
C17 P1 Fe3 114.4(3) . . ?
C17 P1 C14 100.7(3) . . ?
C23 P1 Fe3 120.4(2) . . ?
C23 P1 C14 105.9(3) . . ?
C23 P1 C17 100.7(3) . . ?
C29 P3 Fe2 118.1(3) . . ?
C29 P3 C35 97.9(3) . . ?
C15 P3 Fe2 108.3(2) . . ?
C15 P3 C29 107.0(3) . . ?
C15 P3 C35 104.6(4) . . ?
C35 P3 Fe2 119.6(2) . . ?
C42 C41 P2 121.8(6) . . ?
C42 C41 C46 119.1(6) . . ?
C46 C41 P2 119.0(6) . . ?
C48 C47 P2 123.8(5) . . ?
C52 C47 P2 118.5(5) . . ?
C52 C47 C48 117.5(6) . . ?
Fe2 C1 Fe1 87.4(3) . . ?
Fe2 C1 Fe4 92.3(3) . . ?
Fe2 C1 Fe3 175.3(4) . . ?
Fe4 C1 Fe1 80.7(3) . . ?
Fe3 C1 Fe1 88.4(3) . . ?
Fe3 C1 Fe4 88.9(3) . . ?
C47 C48 H00L 119.2 . . ?
C49 C48 C47 121.6(7) . . ?
C49 C48 H00L 119.2 . . ?
P1 C14 H00A 106.3 . . ?
P1 C14 H00B 106.3 . . ?
H00A C14 H00B 106.4 . . ?
C13 C14 P1 124.0(4) . . ?
C13 C14 H00A 106.3 . . ?
C13 C14 H00B 106.3 . . ?
Fe2 C4 Fe1 81.1(3) . . ?
O3 C4 Fe2 145.9(6) . . ?
O3 C4 Fe1 132.9(5) . . ?
C41 C42 H00O 120.4 . . ?
C43 C42 C41 119.2(8) . . ?
C43 C42 H00O 120.4 . . ?
P2 C16 H00C 108.3 . . ?
P2 C16 H00D 108.3 . . ?
H00C C16 H00D 107.4 . . ?
C13 C16 P2 116.1(5) . . ?
C13 C16 H00C 108.3 . . ?
C13 C16 H00D 108.3 . . ?
C18 C17 P1 123.0(6) . . ?
C22 C17 P1 118.9(6) . . ?
C22 C17 C18 118.1(7) . . ?
C30 C29 P3 121.2(6) . . ?
C34 C29 P3 117.6(5) . . ?
C34 C29 C30 120.7(7) . . ?
P3 C15 H00E 108.2 . . ?
P3 C15 H00F 108.2 . . ?
H00E C15 H00F 107.3 . . ?
C13 C15 P3 116.5(4) . . ?
C13 C15 H00E 108.2 . . ?
C13 C15 H00F 108.2 . . ?
C35 C40 H00T 118.9 . . ?
C39 C40 H00T 118.9 . . ?
C39 C40 C35 122.2(7) . . ?
C29 C30 H00U 121.0 . . ?
C29 C30 C31 118.0(7) . . ?
C31 C30 H00U 121.0 . . ?
C52 C51 H00V 119.5 . . ?
C50 C51 H00V 119.5 . . ?
C50 C51 C52 120.9(7) . . ?
C28 C23 P1 122.6(6) . . ?
C28 C23 C24 116.9(7) . . ?
C24 C23 P1 120.5(5) . . ?
C48 C49 H00X 120.2 . . ?
C48 C49 C50 119.6(7) . . ?
C50 C49 H00X 120.2 . . ?
H00G C12 H00H 109.5 . . ?
H00G C12 H00I 109.5 . . ?
H00H C12 H00I 109.5 . . ?
C13 C12 H00G 109.5 . . ?
C13 C12 H00H 109.5 . . ?
C13 C12 H00I 109.5 . . ?
C47 C52 H00Z 119.5 . . ?
C51 C52 C47 120.9(7) . . ?
C51 C52 H00Z 119.5 . . ?
Fe1 C8 Fe3 80.0(3) . . ?
O7 C8 Fe1 149.5(6) . . ?
O7 C8 Fe3 130.4(6) . . ?
O9 C10 Fe4 171.4(7) . . ?
C41 C46 H012 119.9 . . ?
C45 C46 C41 120.2(7) . . ?
C45 C46 H012 119.9 . . ?
O5 C6 Fe3 175.5(8) . . ?
O1 C2 Fe1 171.6(7) . . ?
C40 C35 P3 122.0(6) . . ?
C40 C35 C36 116.6(7) . . ?
C36 C35 P3 121.4(6) . . ?
C17 C18 H016 119.9 . . ?
C19 C18 C17 120.2(7) . . ?
C19 C18 H016 119.9 . . ?
C51 C50 C49 119.4(6) . . ?
C51 C50 H017 120.3 . . ?
C49 C50 H017 120.3 . . ?
C42 C43 H018 119.1 . . ?
C44 C43 C42 121.9(8) . . ?
C44 C43 H018 119.1 . . ?
O6 C7 Fe3 178.3(7) . . ?
O10 C11 Fe4 176.3(7) . . ?
C17 C22 H01B 119.2 . . ?
C17 C22 C21 121.6(8) . . ?
C21 C22 H01B 119.2 . . ?
C23 C28 H01C 119.3 . . ?
C23 C28 C27 121.4(7) . . ?
C27 C28 H01C 119.3 . . ?
C14 C13 C16 106.4(5) . . ?
C14 C13 C15 115.8(6) . . ?
C14 C13 C12 108.6(5) . . ?
C15 C13 C16 113.6(5) . . ?
C12 C13 C16 105.3(5) . . ?
C12 C13 C15 106.6(5) . . ?
O4 C5 Fe2 175.5(7) . . ?
C43 C44 H01F 120.2 . . ?
C43 C44 C45 119.6(7) . . ?
C45 C44 H01F 120.2 . . ?
C28 C27 H2 119.8 . . ?
C26 C27 C28 120.3(7) . . ?
C26 C27 H2 119.8 . . ?
O2 C3 Fe1 172.2(7) . . ?
C46 C45 H01I 120.1 . . ?
C44 C45 C46 119.9(8) . . ?
C44 C45 H01I 120.1 . . ?
C26 C25 H01J 119.7 . . ?
C26 C25 C24 120.5(8) . . ?
C24 C25 H01J 119.7 . . ?
C27 C26 C25 120.0(7) . . ?
C27 C26 H01K 120.0 . . ?
C25 C26 H01K 120.0 . . ?
C29 C34 H01L 119.8 . . ?
C29 C34 C33 120.3(7) . . ?
C33 C34 H01L 119.8 . . ?
C40 C39 H01M 120.1 . . ?
C38 C39 C40 119.7(7) . . ?
C38 C39 H01M 120.1 . . ?
C23 C24 H01N 119.6 . . ?
C25 C24 C23 120.9(7) . . ?
C25 C24 H01N 119.6 . . ?
C39 C38 H01O 120.0 . . ?
C37 C38 C39 120.1(8) . . ?
C37 C38 H01O 120.0 . . ?
C30 C31 H01P 119.2 . . ?
C32 C31 C30 121.7(7) . . ?
C32 C31 H01P 119.2 . . ?
C35 C36 H01Q 119.6 . . ?
C37 C36 C35 120.8(8) . . ?
C37 C36 H01Q 119.6 . . ?
O8 C9 Fe4 175.5(8) . . ?
C31 C32 H01S 120.0 . . ?
C31 C32 C33 120.0(7) . . ?
C33 C32 H01S 120.0 . . ?
C21 C20 H01T 120.0 . . ?
C19 C20 H01T 120.0 . . ?
C19 C20 C21 120.0(8) . . ?
C22 C21 H01U 120.1 . . ?
C20 C21 C22 119.7(8) . . ?
C20 C21 H01U 120.1 . . ?
C18 C19 H01V 119.8 . . ?
C20 C19 C18 120.4(8) . . ?
C20 C19 H01V 119.8 . . ?
C34 C33 H01W 120.4 . . ?
C32 C33 C34 119.2(8) . . ?
C32 C33 H01W 120.4 . . ?
C38 C37 C36 120.4(8) . . ?
C38 C37 H01X 119.8 . . ?
C36 C37 H01X 119.8 . . ?

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
Fe2 Fe1 C8 Fe3 -16.6(5) . . . . ?
Fe2 Fe1 C8 O7 167.1(11) . . . . ?
Fe2 P2 C41 C42 -145.6(5) . . . . ?
Fe2 P2 C41 C46 37.8(6) . . . . ?
Fe2 P2 C47 C48 113.0(6) . . . . ?
Fe2 P2 C47 C52 -71.5(6) . . . . ?
Fe2 P2 C16 C13 -25.4(5) . . . . ?
Fe2 P3 C29 C30 -123.4(6) . . . . ?
Fe2 P3 C29 C34 64.6(7) . . . . ?
Fe2 P3 C15 C13 -50.9(6) . . . . ?
Fe2 P3 C35 C40 -39.8(7) . . . . ?
Fe2 P3 C35 C36 141.9(6) . . . . ?
Fe1 Fe2 C1 Fe4 80.6(3) . . . . ?
Fe1 Fe3 C1 Fe4 -80.7(3) . . . . ?
Fe4 Fe2 C1 Fe1 -80.6(3) . . . . ?
Fe4 Fe1 C8 Fe3 43.9(2) . . . . ?
Fe4 Fe1 C8 O7 -132.5(13) . . . . ?
Fe4 Fe3 C1 Fe1 80.7(3) . . . . ?
Fe3 Fe1 C8 O7 -176.3(15) . . . . ?
Fe3 P1 C14 C13 -75.8(6) . . . . ?
Fe3 P1 C17 C18 -99.7(7) . . . . ?
Fe3 P1 C17 C22 79.9(7) . . . . ?
Fe3 P1 C23 C28 11.4(7) . . . . ?
Fe3 P1 C23 C24 -170.2(5) . . . . ?
P2 Fe2 C1 Fe1 86.8(2) . . . . ?
P2 Fe2 C1 Fe4 167.38(13) . . . . ?
P2 C41 C42 C43 -179.7(5) . . . . ?
P2 C41 C46 C45 178.2(5) . . . . ?
P2 C47 C48 C49 176.8(6) . . . . ?
P2 C47 C52 C51 -175.8(6) . . . . ?
P2 C16 C13 C14 -61.2(6) . . . . ?
P2 C16 C13 C15 67.4(6) . . . . ?
P2 C16 C13 C12 -176.4(4) . . . . ?
P1 Fe3 C1 Fe1 -97.0(2) . . . . ?
P1 Fe3 C1 Fe4 -177.79(18) . . . . ?
P1 C14 C13 C16 157.6(5) . . . . ?
P1 C14 C13 C15 30.3(8) . . . . ?
P1 C14 C13 C12 -89.5(6) . . . . ?
P1 C17 C18 C19 -179.5(6) . . . . ?
P1 C17 C22 C21 178.5(7) . . . . ?
P1 C23 C28 C27 178.6(6) . . . . ?
P1 C23 C24 C25 -178.3(6) . . . . ?
P3 Fe2 C1 Fe1 168.6(2) . . . . ?
P3 Fe2 C1 Fe4 -110.8(2) . . . . ?
P3 C29 C30 C31 -175.7(6) . . . . ?
P3 C29 C34 C33 174.9(7) . . . . ?
P3 C15 C13 C14 98.1(6) . . . . ?
P3 C15 C13 C16 -25.5(7) . . . . ?
P3 C15 C13 C12 -141.0(5) . . . . ?
P3 C35 C36 C37 -177.9(7) . . . . ?
C41 P2 C47 C48 -121.2(6) . . . . ?
C41 P2 C47 C52 54.3(6) . . . . ?
C41 P2 C16 C13 -152.0(5) . . . . ?
C41 C42 C43 C44 2.4(11) . . . . ?
C41 C46 C45 C44 1.0(10) . . . . ?
C47 P2 C41 C42 86.5(6) . . . . ?
C47 P2 C41 C46 -90.0(6) . . . . ?
C47 P2 C16 C13 106.3(5) . . . . ?
C47 C48 C49 C50 -1.7(12) . . . . ?
C1 Fe1 C8 Fe3 -6.2(3) . . . . ?
C1 Fe1 C8 O7 177.5(13) . . . . ?
C48 C47 C52 C51 -0.1(10) . . . . ?
C48 C49 C50 C51 0.9(11) . . . . ?
C14 P1 C17 C18 21.0(7) . . . . ?
C14 P1 C17 C22 -159.3(6) . . . . ?
C14 P1 C23 C28 -117.3(6) . . . . ?
C14 P1 C23 C24 61.1(7) . . . . ?
C4 Fe2 C1 Fe1 -8.8(3) . . . . ?
C4 Fe2 C1 Fe4 71.8(3) . . . . ?
C42 C41 C46 C45 1.5(10) . . . . ?
C42 C43 C44 C45 0.1(11) . . . . ?
C16 P2 C41 C42 -20.7(6) . . . . ?
C16 P2 C41 C46 162.8(5) . . . . ?
C16 P2 C47 C48 -15.5(7) . . . . ?
C16 P2 C47 C52 159.9(5) . . . . ?
C17 P1 C14 C13 162.0(6) . . . . ?
C17 P1 C23 C28 138.2(6) . . . . ?
C17 P1 C23 C24 -43.4(7) . . . . ?
C17 C18 C19 C20 0.5(13) . . . . ?
C17 C22 C21 C20 1.4(15) . . . . ?
C29 P3 C15 C13 -179.2(5) . . . . ?
C29 P3 C35 C40 88.9(6) . . . . ?
C29 P3 C35 C36 -89.4(7) . . . . ?
C29 C30 C31 C32 3.1(13) . . . . ?
C29 C34 C33 C32 -0.8(14) . . . . ?
C15 P3 C29 C30 -1.1(7) . . . . ?
C15 P3 C29 C34 -173.1(6) . . . . ?
C15 P3 C35 C40 -161.2(6) . . . . ?
C15 P3 C35 C36 20.6(7) . . . . ?
C40 C35 C36 C37 3.8(12) . . . . ?
C40 C39 C38 C37 2.5(12) . . . . ?
C30 C29 C34 C33 2.8(13) . . . . ?
C30 C31 C32 C33 -1.2(15) . . . . ?
C23 P1 C14 C13 57.6(6) . . . . ?
C23 P1 C17 C18 129.6(7) . . . . ?
C23 P1 C17 C22 -50.7(7) . . . . ?
C23 C28 C27 C26 -0.9(12) . . . . ?
C52 C47 C48 C49 1.3(11) . . . . ?
C52 C51 C50 C49 0.4(11) . . . . ?
C8 Fe3 C1 Fe1 -6.2(3) . . . . ?
C8 Fe3 C1 Fe4 -87.0(3) . . . . ?
C46 C41 C42 C43 -3.1(10) . . . . ?
C6 Fe3 C1 Fe1 158.2(3) . . . . ?
C6 Fe3 C1 Fe4 77.4(3) . . . . ?
C2 Fe1 C8 Fe3 -137.7(3) . . . . ?
C2 Fe1 C8 O7 46.0(14) . . . . ?
C35 P3 C29 C30 106.9(7) . . . . ?
C35 P3 C29 C34 -65.1(7) . . . . ?
C35 P3 C15 C13 77.6(6) . . . . ?
C35 C40 C39 C38 0.6(11) . . . . ?
C35 C36 C37 C38 -0.9(13) . . . . ?
C18 C17 C22 C21 -1.8(13) . . . . ?
C50 C51 C52 C47 -0.8(11) . . . . ?
C43 C44 C45 C46 -1.7(11) . . . . ?
C7 Fe3 C1 Fe1 52.3(12) . . . . ?
C7 Fe3 C1 Fe4 -28.4(12) . . . . ?
C22 C17 C18 C19 0.9(12) . . . . ?
C28 C23 C24 C25 0.2(11) . . . . ?
C28 C27 C26 C25 1.4(13) . . . . ?
C5 Fe2 C1 Fe1 -101.8(4) . . . . ?
C5 Fe2 C1 Fe4 -21.2(5) . . . . ?
C3 Fe1 C8 Fe3 124.0(3) . . . . ?
C3 Fe1 C8 O7 -52.4(14) . . . . ?
C26 C25 C24 C23 0.3(13) . . . . ?
C34 C29 C30 C31 -3.9(12) . . . . ?
C39 C40 C35 P3 178.0(6) . . . . ?
C39 C40 C35 C36 -3.7(11) . . . . ?
C39 C38 C37 C36 -2.3(13) . . . . ?
C24 C23 C28 C27 0.1(11) . . . . ?
C24 C25 C26 C27 -1.1(13) . . . . ?
C31 C32 C33 C34 0.0(15) . . . . ?
C21 C20 C19 C18 -1.0(15) . . . . ?
C19 C20 C21 C22 0.0(16) . . . . ?

# end Validation Reply Form
_olex2_date_sample_data_collection 2021-07-10
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.678
_oxdiff_exptl_absorpt_empirical_full_min 0.415
_vrf_PLAT029_compound8           
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low . 0.967 Why?
RESPONSE: Could not run to higher theta full value with reasonable 
collection time due to crystal quality.
;
_vrf_PLAT094_compound8           
;
PROBLEM: Ratio of Maximum / Minimum Residual Density .... 2.29 Report
RESPONSE: ...
;
# start Validation Reply Form
_vrf_PLAT196_compound8           
;
PROBLEM: No TEMP record and _measurement_temperature .NE. 293 Degree
RESPONSE: Temperature was omitted from final ins file, temperature for collection was 100.02(12) K.
;
_vrf_PLAT341_compound8           
;
PROBLEM: Low Bond Precision on C-C Bonds ............... 0.0112 Ang.
RESPONSE: ...
;
_vrf_PLAT906_compound8           
;
PROBLEM: Large K Value in the Analysis of Variance ...... 2.197 Check
RESPONSE: ...
;
_vrf_PLAT911_compound8           
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L= 0.600 292 Report
RESPONSE: ...
;
_vrf_PLAT971_compound8           
;
PROBLEM: Check Calcd Resid. Dens. 0.90Ang From C1 1.54 eA-3
RESPONSE: ...
;
_vrf_PLAT977_compound8           
;
PROBLEM: Check Negative Difference Density on H00D . -0.34 eA-3
RESPONSE: ...
;
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_compound5
_database_code_depnum_ccdc_archive 'CCDC 2267257'
loop_
_audit_author_name
_audit_author_address
'Vincent M. Lynch'
;University of Texas at Austin
United States of America
;
_audit_update_record             
;
2023-06-02 deposited with the CCDC.	2024-06-03 downloaded from the CCDC.
;
_audit_creation_date             2023-01-18
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C32 H27 Fe0.5 N P2, C11 H Fe3 O10, 0.5(C4 H10 O)'
_chemical_formula_sum            'C45 H33 Fe3.50 N O10.50 P2'
_chemical_formula_weight         1013.14
_chemical_melting_point          ?
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'
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'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   12.61041(12)
_cell_length_b                   15.93666(13)
_cell_length_c                   21.4660(2)
_cell_angle_alpha                90
_cell_angle_beta                 94.5540(8)
_cell_angle_gamma                90
_cell_volume                     4300.36(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    31980
_cell_measurement_temperature    100.15
_cell_measurement_theta_max      76.9780
_cell_measurement_theta_min      3.4400
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    10.529
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.49557
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
"CrysAlisPro 1.171.42.25a (Rigaku Oxford Diffraction, 2021) Empirical absorption correction using spherical harmonics, implemented in SCALES3 ABSPACK scaling algorithm.'"
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.565
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             2060
_exptl_crystal_preparation       
'From the reaction of 2 with 1,2-bis(diphenylphosphino)benzene in MeCN.'
_exptl_crystal_recrystallization_method 
'Fractional distillation by repeated slow evaporation from diethyl ether at -20 degrees C.'
_exptl_crystal_size_max          0.243
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0622
_diffrn_reflns_av_unetI/netI     0.0287
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            76437
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.251
_diffrn_reflns_theta_min         3.458
_diffrn_ambient_temperature      100.02(13)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, HyPix'
_diffrn_measurement_method       'ω scans'
_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_source                   'micro-focus sealed X-ray tube'
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7344
_reflns_number_total             7871
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.25a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.42.25a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.42.25a (Rigaku OD, 2021)'
_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)'
_computing_structure_solution    ?
_refine_diff_density_max         0.474
_refine_diff_density_min         -0.312
_refine_diff_density_rms         0.062
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     590
_refine_ls_number_reflns         7871
_refine_ls_number_restraints     37
_refine_ls_R_factor_all          0.0413
_refine_ls_R_factor_gt           0.0376
_refine_ls_restrained_S_all      1.098
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0361P)²+3.7934P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0800
_refine_ls_wR_factor_ref         0.0815
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 C2A-C1A
 1.5 with sigma of 0.02
 C2A-C3A
 2.4 with sigma of 0.04
 O1A-C1A
 2.4 with sigma of 0.04
 C4A-C3A
 1.5 with sigma of 0.02
 O1A-C4A
 2.4 with sigma of 0.04
 O1A-C2A
 1.45 with sigma of 0.02
 O1A-C3A
 1.45 with sigma of 0.02
2. Uiso/Uaniso restraints and constraints
Uanis(C1A) \\sim Ueq, Uanis(C2A) \\sim Ueq, Uanis(O1A) \\sim Ueq, Uanis(C3A)
\\sim Ueq, Uanis(C4A) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
3. Others
 Fixed Sof: O1A(0.5) C1A(0.5) H1AA(0.5) H1AB(0.5) H1AC(0.5) C2A(0.5) H2AA(0.5)
 H2AB(0.5) C3A(0.5) H3AA(0.5) H3AB(0.5) C4A(0.5) H4AA(0.5) H4AB(0.5) H4AC(0.5)
4.a Secondary CH2 refined with riding coordinates:
 C2A(H2AA,H2AB), C3A(H3AA,H3AB)
4.b Aromatic/amide H refined with riding coordinates:
 C14(H14), C15(H15), C16(H16), C17(H17), C20(H20), C21(H21), C22(H22),
 C23(H23), C24(H24), C26(H26), C27(H27), C28(H28), C29(H29), C30(H30), C32(H32),
  C33(H33), C34(H34), C35(H35), C36(H36), C38(H38), C39(H39), C40(H40),
 C41(H41), C42(H42)
4.c Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C1A(H1AA,H1AB,H1AC), C4A(H4AA,H4AB,H4AC)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.000000 0.500000 0.500000 0.01071(11) Uani 1 2 d S . P . .
P1 P 0.16408(4) 0.51893(3) 0.45924(3) 0.01295(12) Uani 1 1 d . . . . .
P2 P 0.07201(4) 0.36916(3) 0.52581(3) 0.01285(12) Uani 1 1 d . . . . .
N1 N -0.05486(14) 0.45796(11) 0.42092(9) 0.0137(4) Uani 1 1 d . . . . .
C11 C -0.07943(18) 0.42972(14) 0.37335(11) 0.0167(5) Uani 1 1 d . . . . .
C12 C -0.1093(2) 0.39274(18) 0.31261(12) 0.0304(6) Uani 1 1 d . . . . .
H12A H -0.054665 0.405392 0.284006 0.046 Uiso 1 1 calc R U . . .
H12B H -0.177634 0.416100 0.295853 0.046 Uiso 1 1 calc R U . . .
H12C H -0.115910 0.331797 0.317016 0.046 Uiso 1 1 calc R U . . .
C13 C 0.25680(18) 0.44051(14) 0.49316(10) 0.0153(5) Uani 1 1 d . . . . .
C14 C 0.36580(19) 0.44202(15) 0.48453(11) 0.0191(5) Uani 1 1 d . . . . .
H14 H 0.393719 0.483962 0.458967 0.023 Uiso 1 1 calc R U . . .
C15 C 0.43263(19) 0.38235(15) 0.51328(12) 0.0207(5) Uani 1 1 d . . . . .
H15 H 0.506399 0.383107 0.507132 0.025 Uiso 1 1 calc R U . . .
C16 C 0.39230(19) 0.32130(16) 0.55115(12) 0.0221(5) Uani 1 1 d . . . . .
H16 H 0.438964 0.281370 0.571576 0.027 Uiso 1 1 calc R U . . .
C17 C 0.28444(19) 0.31829(15) 0.55929(11) 0.0192(5) Uani 1 1 d . . . . .
H17 H 0.256883 0.276173 0.584845 0.023 Uiso 1 1 calc R U . . .
C18 C 0.21649(18) 0.37792(14) 0.52948(10) 0.0145(5) Uani 1 1 d . . . . .
C19 C 0.23989(18) 0.61377(14) 0.48141(11) 0.0160(5) Uani 1 1 d . . . . .
C20 C 0.28187(18) 0.61863(15) 0.54371(11) 0.0175(5) Uani 1 1 d . . . . .
H20 H 0.275430 0.572067 0.570781 0.021 Uiso 1 1 calc R U . . .
C21 C 0.33290(18) 0.69115(16) 0.56618(12) 0.0219(5) Uani 1 1 d . . . . .
H21 H 0.360478 0.694197 0.608613 0.026 Uiso 1 1 calc R U . . .
C22 C 0.3436(2) 0.75876(16) 0.52691(13) 0.0264(6) Uani 1 1 d . . . . .
H22 H 0.377129 0.808661 0.542608 0.032 Uiso 1 1 calc R U . . .
C23 C 0.3056(2) 0.75401(16) 0.46510(13) 0.0251(6) Uani 1 1 d . . . . .
H23 H 0.314498 0.800256 0.438072 0.030 Uiso 1 1 calc R U . . .
C24 C 0.25426(19) 0.68161(15) 0.44191(12) 0.0204(5) Uani 1 1 d . . . . .
H24 H 0.228996 0.678524 0.399080 0.025 Uiso 1 1 calc R U . . .
C25 C 0.16924(18) 0.50272(15) 0.37503(11) 0.0174(5) Uani 1 1 d . . . . .
C26 C 0.13300(19) 0.56369(16) 0.33150(11) 0.0217(5) Uani 1 1 d . . . . .
H26 H 0.106741 0.615684 0.345514 0.026 Uiso 1 1 calc R U . . .
C27 C 0.1352(2) 0.54854(19) 0.26788(12) 0.0291(6) Uani 1 1 d . . . . .
H27 H 0.113220 0.591159 0.238724 0.035 Uiso 1 1 calc R U . . .
C28 C 0.1693(2) 0.47194(19) 0.24663(12) 0.0307(6) Uani 1 1 d . . . . .
H28 H 0.169537 0.461635 0.203056 0.037 Uiso 1 1 calc R U . . .
C29 C 0.2029(2) 0.41034(17) 0.28923(12) 0.0255(6) Uani 1 1 d . . . . .
H29 H 0.225639 0.357437 0.274822 0.031 Uiso 1 1 calc R U . . .
C30 C 0.20355(19) 0.42574(15) 0.35309(12) 0.0209(5) Uani 1 1 d . . . . .
H30 H 0.227576 0.383414 0.382023 0.025 Uiso 1 1 calc R U . . .
C31 C 0.05460(18) 0.32009(14) 0.60133(11) 0.0162(5) Uani 1 1 d . . . . .
C32 C 0.10664(19) 0.35709(15) 0.65427(11) 0.0188(5) Uani 1 1 d . . . . .
H32 H 0.150007 0.405133 0.649856 0.023 Uiso 1 1 calc R U . . .
C33 C 0.0955(2) 0.32437(16) 0.71303(12) 0.0226(5) Uani 1 1 d . . . . .
H33 H 0.130772 0.350080 0.748857 0.027 Uiso 1 1 calc R U . . .
C34 C 0.0328(2) 0.25393(17) 0.71955(12) 0.0279(6) Uani 1 1 d . . . . .
H34 H 0.024585 0.231717 0.759950 0.034 Uiso 1 1 calc R U . . .
C35 C -0.0177(2) 0.21591(17) 0.66744(13) 0.0295(6) Uani 1 1 d . . . . .
H35 H -0.059995 0.167335 0.672114 0.035 Uiso 1 1 calc R U . . .
C36 C -0.0068(2) 0.24852(15) 0.60819(12) 0.0214(5) Uani 1 1 d . . . . .
H36 H -0.041215 0.222024 0.572446 0.026 Uiso 1 1 calc R U . . .
C37 C 0.04879(18) 0.28425(14) 0.46844(11) 0.0163(5) Uani 1 1 d . . . . .
C38 C 0.1331(2) 0.24631(15) 0.44059(11) 0.0208(5) Uani 1 1 d . . . . .
H38 H 0.203932 0.264517 0.451218 0.025 Uiso 1 1 calc R U . . .
C39 C 0.1137(2) 0.18218(17) 0.39748(13) 0.0270(6) Uani 1 1 d . . . . .
H39 H 0.171437 0.157169 0.378509 0.032 Uiso 1 1 calc R U . . .
C40 C 0.0112(2) 0.15427(16) 0.38182(12) 0.0269(6) Uani 1 1 d . . . . .
H40 H -0.001445 0.109631 0.352848 0.032 Uiso 1 1 calc R U . . .
C41 C -0.0728(2) 0.19196(16) 0.40875(12) 0.0244(6) Uani 1 1 d . . . . .
H41 H -0.143437 0.173394 0.397893 0.029 Uiso 1 1 calc R U . . .
C42 C -0.05458(19) 0.25681(14) 0.45160(11) 0.0183(5) Uani 1 1 d . . . . .
H42 H -0.112892 0.282588 0.469528 0.022 Uiso 1 1 calc R U . . .
Fe2 Fe 0.49466(3) 0.57127(2) 0.78064(2) 0.02180(10) Uani 1 1 d . . . . .
Fe3 Fe 0.50367(3) 0.41491(2) 0.76177(2) 0.01821(9) Uani 1 1 d . . . . .
Fe4 Fe 0.40488(3) 0.47149(2) 0.85404(2) 0.02186(10) Uani 1 1 d . . . . .
O1 O 0.32123(14) 0.50138(11) 0.69312(9) 0.0278(4) Uani 1 1 d . . . . .
O2 O 0.58672(16) 0.41899(14) 0.63797(9) 0.0364(5) Uani 1 1 d . . . . .
O3 O 0.68672(16) 0.31537(13) 0.81237(10) 0.0356(5) Uani 1 1 d . . . . .
O4 O 0.33846(16) 0.28501(12) 0.74994(11) 0.0415(5) Uani 1 1 d . . . . .
O5 O 0.39837(16) 0.31080(12) 0.91986(10) 0.0386(5) Uani 1 1 d . . . . .
O6 O 0.17547(16) 0.49988(13) 0.81931(10) 0.0353(5) Uani 1 1 d . . . . .
O7 O 0.4419(2) 0.57266(14) 0.96698(10) 0.0549(7) Uani 1 1 d . . . . .
O8 O 0.32053(19) 0.68533(13) 0.80579(11) 0.0463(6) Uani 1 1 d . . . . .
O9 O 0.67527(19) 0.64994(13) 0.85380(11) 0.0462(6) Uani 1 1 d . . . . .
O10 O 0.55030(16) 0.63971(13) 0.66045(10) 0.0364(5) Uani 1 1 d . . . . .
C1 C 0.5472(2) 0.47927(15) 0.83717(12) 0.0232(5) Uani 1 1 d . . . . .
H1 H 0.616(2) 0.4745(17) 0.8639(13) 0.025(7) Uiso 1 1 d . . . . .
C2 C 0.5542(2) 0.41667(16) 0.68612(13) 0.0249(6) Uani 1 1 d . . . . .
C3 C 0.6149(2) 0.35402(16) 0.79340(12) 0.0245(6) Uani 1 1 d . . . . .
C4 C 0.4027(2) 0.33591(16) 0.75481(13) 0.0262(6) Uani 1 1 d . . . . .
C5 C 0.4008(2) 0.37362(18) 0.89368(13) 0.0279(6) Uani 1 1 d . . . . .
C6 C 0.2642(2) 0.48717(16) 0.83255(13) 0.0265(6) Uani 1 1 d . . . . .
C7 C 0.4242(3) 0.53345(18) 0.92245(14) 0.0341(7) Uani 1 1 d . . . . .
C8 C 0.3881(2) 0.63979(17) 0.79657(14) 0.0325(6) Uani 1 1 d . . . . .
C9 C 0.6046(2) 0.61979(17) 0.82550(14) 0.0325(6) Uani 1 1 d . . . . .
C10 C 0.5303(2) 0.61386(16) 0.70770(13) 0.0265(6) Uani 1 1 d . . . . .
C43 C 0.3960(2) 0.49702(15) 0.72978(13) 0.0229(5) Uani 1 1 d . . . . .
O1A O -0.0014(10) 0.0130(6) 0.5068(6) 0.046(2) Uani 0.5 1 d D U P A -1
C1A C -0.1890(8) -0.0018(6) 0.4885(5) 0.062(3) Uani 0.5 1 d D U P A -1
H1AA H -0.245245 -0.028306 0.461075 0.092 Uiso 0.5 1 calc R U P A -1
H1AB H -0.194934 0.059330 0.484798 0.092 Uiso 0.5 1 calc R U P A -1
H1AC H -0.196526 -0.018484 0.531838 0.092 Uiso 0.5 1 calc R U P A -1
C2A C -0.0825(6) -0.0293(5) 0.4696(3) 0.0484(17) Uani 0.5 1 d D U P A -1
H2AA H -0.074570 -0.090708 0.475389 0.058 Uiso 0.5 1 calc R U P A -1
H2AB H -0.076526 -0.016339 0.424933 0.058 Uiso 0.5 1 calc R U P A -1
C3A C 0.1030(7) -0.0086(5) 0.4911(3) 0.0505(18) Uani 0.5 1 d D U P A -1
H3AA H 0.112843 0.008056 0.447542 0.061 Uiso 0.5 1 calc R U P A -1
H3AB H 0.113990 -0.069985 0.494957 0.061 Uiso 0.5 1 calc R U P A -1
C4A C 0.1816(9) 0.0371(7) 0.5357(5) 0.069(3) Uani 0.5 1 d D U P A -1
H4AA H 0.254063 0.025258 0.524774 0.104 Uiso 0.5 1 calc R U P A -1
H4AB H 0.173463 0.018163 0.578481 0.104 Uiso 0.5 1 calc R U P A -1
H4AC H 0.168174 0.097605 0.532738 0.104 Uiso 0.5 1 calc R U P A -1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 P1 2.3293(6) . ?
Fe1 P1 2.3292(6) 3_566 ?
Fe1 P2 2.3237(5) 3_566 ?
Fe1 P2 2.3238(5) . ?
Fe1 N1 1.9034(19) 3_566 ?
Fe1 N1 1.9034(19) . ?
P1 C13 1.823(2) . ?
P1 C19 1.831(2) . ?
P1 C25 1.832(2) . ?
P2 C18 1.823(2) . ?
P2 C31 1.829(2) . ?
P2 C37 1.837(2) . ?
N1 C11 1.136(3) . ?
C11 C12 1.453(3) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.402(3) . ?
C13 C18 1.387(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.383(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.390(4) . ?
C16 H16 0.9500 . ?
C16 C17 1.386(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.400(3) . ?
C19 C20 1.401(3) . ?
C19 C24 1.395(3) . ?
C20 H20 0.9500 . ?
C20 C21 1.390(3) . ?
C21 H21 0.9500 . ?
C21 C22 1.381(4) . ?
C22 H22 0.9500 . ?
C22 C23 1.376(4) . ?
C23 H23 0.9500 . ?
C23 C24 1.396(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.399(3) . ?
C25 C30 1.395(3) . ?
C26 H26 0.9500 . ?
C26 C27 1.389(4) . ?
C27 H27 0.9500 . ?
C27 C28 1.383(4) . ?
C28 H28 0.9500 . ?
C28 C29 1.385(4) . ?
C29 H29 0.9500 . ?
C29 C30 1.392(4) . ?
C30 H30 0.9500 . ?
C31 C32 1.397(3) . ?
C31 C36 1.393(3) . ?
C32 H32 0.9500 . ?
C32 C33 1.382(3) . ?
C33 H33 0.9500 . ?
C33 C34 1.387(4) . ?
C34 H34 0.9500 . ?
C34 C35 1.383(4) . ?
C35 H35 0.9500 . ?
C35 C36 1.391(4) . ?
C36 H36 0.9500 . ?
C37 C38 1.398(3) . ?
C37 C42 1.395(3) . ?
C38 H38 0.9500 . ?
C38 C39 1.387(4) . ?
C39 H39 0.9500 . ?
C39 C40 1.383(4) . ?
C40 H40 0.9500 . ?
C40 C41 1.383(4) . ?
C41 H41 0.9500 . ?
C41 C42 1.390(3) . ?
C42 H42 0.9500 . ?
Fe2 Fe3 2.5286(5) . ?
Fe2 Fe4 2.5644(6) . ?
Fe2 C1 1.983(3) . ?
Fe2 C8 1.785(3) . ?
Fe2 C9 1.798(3) . ?
Fe2 C10 1.796(3) . ?
Fe2 C43 1.981(3) . ?
Fe3 Fe4 2.5845(5) . ?
Fe3 C1 1.957(3) . ?
Fe3 C2 1.791(3) . ?
Fe3 C3 1.794(3) . ?
Fe3 C4 1.788(3) . ?
Fe3 C43 1.970(3) . ?
Fe4 C1 1.863(3) . ?
Fe4 C5 1.779(3) . ?
Fe4 C6 1.815(3) . ?
Fe4 C7 1.770(3) . ?
O1 C43 1.181(3) . ?
O2 C2 1.142(3) . ?
O3 C3 1.144(3) . ?
O4 C4 1.146(3) . ?
O5 C5 1.150(3) . ?
O6 C6 1.150(3) . ?
O7 C7 1.149(4) . ?
O8 C8 1.148(4) . ?
O9 C9 1.144(4) . ?
O10 C10 1.141(3) . ?
C1 H1 1.00(3) . ?
O1A C2A 1.416(12) . ?
O1A C3A 1.427(13) . ?
C1A H1AA 0.9800 . ?
C1A H1AB 0.9800 . ?
C1A H1AC 0.9800 . ?
C1A C2A 1.499(11) . ?
C2A H2AA 0.9900 . ?
C2A H2AB 0.9900 . ?
C3A H3AA 0.9900 . ?
C3A H3AB 0.9900 . ?
C3A C4A 1.509(11) . ?
C4A H4AA 0.9800 . ?
C4A H4AB 0.9800 . ?
C4A H4AC 0.9800 . ?

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
P1 Fe1 P1 180.0 3_566 . ?
P2 Fe1 P1 97.827(19) . 3_566 ?
P2 Fe1 P1 82.174(19) . . ?
P2 Fe1 P1 82.174(19) 3_566 3_566 ?
P2 Fe1 P1 97.825(19) 3_566 . ?
P2 Fe1 P2 180.0 3_566 . ?
N1 Fe1 P1 88.93(6) 3_566 3_566 ?
N1 Fe1 P1 91.07(6) 3_566 . ?
N1 Fe1 P1 88.93(6) . . ?
N1 Fe1 P1 91.07(6) . 3_566 ?
N1 Fe1 P2 90.25(6) 3_566 3_566 ?
N1 Fe1 P2 89.75(6) 3_566 . ?
N1 Fe1 P2 90.24(6) . . ?
N1 Fe1 P2 89.76(6) . 3_566 ?
N1 Fe1 N1 180.0 3_566 . ?
C13 P1 Fe1 108.77(8) . . ?
C13 P1 C19 99.03(10) . . ?
C13 P1 C25 103.03(11) . . ?
C19 P1 Fe1 118.05(8) . . ?
C19 P1 C25 108.31(11) . . ?
C25 P1 Fe1 117.03(8) . . ?
C18 P2 Fe1 108.17(7) . . ?
C18 P2 C31 100.63(10) . . ?
C18 P2 C37 101.00(10) . . ?
C31 P2 Fe1 121.53(8) . . ?
C31 P2 C37 104.79(11) . . ?
C37 P2 Fe1 117.55(7) . . ?
C11 N1 Fe1 174.17(19) . . ?
N1 C11 C12 179.1(3) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 P1 122.67(18) . . ?
C18 C13 P1 117.74(17) . . ?
C18 C13 C14 119.6(2) . . ?
C13 C14 H14 120.1 . . ?
C15 C14 C13 119.9(2) . . ?
C15 C14 H14 120.1 . . ?
C14 C15 H15 119.9 . . ?
C14 C15 C16 120.3(2) . . ?
C16 C15 H15 119.9 . . ?
C15 C16 H16 119.8 . . ?
C17 C16 C15 120.4(2) . . ?
C17 C16 H16 119.8 . . ?
C16 C17 H17 120.3 . . ?
C16 C17 C18 119.4(2) . . ?
C18 C17 H17 120.3 . . ?
C13 C18 P2 116.14(17) . . ?
C13 C18 C17 120.4(2) . . ?
C17 C18 P2 122.77(18) . . ?
C20 C19 P1 116.34(17) . . ?
C24 C19 P1 124.90(18) . . ?
C24 C19 C20 118.7(2) . . ?
C19 C20 H20 119.8 . . ?
C21 C20 C19 120.4(2) . . ?
C21 C20 H20 119.8 . . ?
C20 C21 H21 120.0 . . ?
C22 C21 C20 120.1(2) . . ?
C22 C21 H21 120.0 . . ?
C21 C22 H22 119.9 . . ?
C23 C22 C21 120.2(2) . . ?
C23 C22 H22 119.9 . . ?
C22 C23 H23 119.8 . . ?
C22 C23 C24 120.3(2) . . ?
C24 C23 H23 119.8 . . ?
C19 C24 C23 120.2(2) . . ?
C19 C24 H24 119.9 . . ?
C23 C24 H24 119.9 . . ?
C26 C25 P1 121.70(19) . . ?
C30 C25 P1 119.55(18) . . ?
C30 C25 C26 118.6(2) . . ?
C25 C26 H26 119.8 . . ?
C27 C26 C25 120.3(2) . . ?
C27 C26 H26 119.8 . . ?
C26 C27 H27 119.7 . . ?
C28 C27 C26 120.6(3) . . ?
C28 C27 H27 119.7 . . ?
C27 C28 H28 120.2 . . ?
C27 C28 C29 119.6(2) . . ?
C29 C28 H28 120.2 . . ?
C28 C29 H29 119.9 . . ?
C28 C29 C30 120.2(2) . . ?
C30 C29 H29 119.9 . . ?
C25 C30 H30 119.7 . . ?
C29 C30 C25 120.6(2) . . ?
C29 C30 H30 119.7 . . ?
C32 C31 P2 117.32(18) . . ?
C36 C31 P2 123.41(18) . . ?
C36 C31 C32 119.3(2) . . ?
C31 C32 H32 119.7 . . ?
C33 C32 C31 120.5(2) . . ?
C33 C32 H32 119.7 . . ?
C32 C33 H33 120.1 . . ?
C32 C33 C34 119.8(2) . . ?
C34 C33 H33 120.1 . . ?
C33 C34 H34 119.9 . . ?
C35 C34 C33 120.2(2) . . ?
C35 C34 H34 119.9 . . ?
C34 C35 H35 119.9 . . ?
C34 C35 C36 120.2(2) . . ?
C36 C35 H35 119.9 . . ?
C31 C36 H36 120.0 . . ?
C35 C36 C31 119.9(2) . . ?
C35 C36 H36 120.0 . . ?
C38 C37 P2 121.28(18) . . ?
C42 C37 P2 120.03(18) . . ?
C42 C37 C38 118.7(2) . . ?
C37 C38 H38 119.9 . . ?
C39 C38 C37 120.3(2) . . ?
C39 C38 H38 119.9 . . ?
C38 C39 H39 119.6 . . ?
C40 C39 C38 120.7(2) . . ?
C40 C39 H39 119.6 . . ?
C39 C40 H40 120.3 . . ?
C39 C40 C41 119.4(2) . . ?
C41 C40 H40 120.3 . . ?
C40 C41 H41 119.8 . . ?
C40 C41 C42 120.5(2) . . ?
C42 C41 H41 119.8 . . ?
C37 C42 H42 119.8 . . ?
C41 C42 C37 120.4(2) . . ?
C41 C42 H42 119.8 . . ?
Fe3 Fe2 Fe4 60.986(15) . . ?
C1 Fe2 Fe3 49.63(7) . . ?
C1 Fe2 Fe4 46.21(8) . . ?
C8 Fe2 Fe3 132.65(10) . . ?
C8 Fe2 Fe4 83.45(9) . . ?
C8 Fe2 C1 123.71(12) . . ?
C8 Fe2 C9 101.20(14) . . ?
C8 Fe2 C10 100.37(12) . . ?
C8 Fe2 C43 91.24(12) . . ?
C9 Fe2 Fe3 117.84(9) . . ?
C9 Fe2 Fe4 107.26(9) . . ?
C9 Fe2 C1 77.56(11) . . ?
C9 Fe2 C43 167.30(12) . . ?
C10 Fe2 Fe3 102.43(9) . . ?
C10 Fe2 Fe4 157.39(9) . . ?
C10 Fe2 C1 135.90(12) . . ?
C10 Fe2 C9 93.94(13) . . ?
C10 Fe2 C43 86.26(11) . . ?
C43 Fe2 Fe3 50.00(7) . . ?
C43 Fe2 Fe4 71.32(8) . . ?
C43 Fe2 C1 93.45(10) . . ?
Fe2 Fe3 Fe4 60.190(15) . . ?
C1 Fe3 Fe2 50.53(8) . . ?
C1 Fe3 Fe4 45.91(8) . . ?
C1 Fe3 C43 94.61(11) . . ?
C2 Fe3 Fe2 98.83(8) . . ?
C2 Fe3 Fe4 156.52(8) . . ?
C2 Fe3 C1 130.14(12) . . ?
C2 Fe3 C3 91.59(12) . . ?
C2 Fe3 C43 87.63(11) . . ?
C3 Fe3 Fe2 121.08(8) . . ?
C3 Fe3 Fe4 107.97(9) . . ?
C3 Fe3 C1 79.11(11) . . ?
C3 Fe3 C43 171.07(11) . . ?
C4 Fe3 Fe2 131.80(8) . . ?
C4 Fe3 Fe4 85.79(9) . . ?
C4 Fe3 C1 126.10(12) . . ?
C4 Fe3 C2 103.74(12) . . ?
C4 Fe3 C3 100.41(12) . . ?
C4 Fe3 C43 88.41(11) . . ?
C43 Fe3 Fe2 50.40(8) . . ?
C43 Fe3 Fe4 71.01(8) . . ?
Fe2 Fe4 Fe3 58.824(15) . . ?
C1 Fe4 Fe2 50.22(8) . . ?
C1 Fe4 Fe3 48.99(8) . . ?
C5 Fe4 Fe2 150.24(9) . . ?
C5 Fe4 Fe3 95.42(9) . . ?
C5 Fe4 C1 102.47(12) . . ?
C5 Fe4 C6 100.24(12) . . ?
C6 Fe4 Fe2 103.23(8) . . ?
C6 Fe4 Fe3 111.98(9) . . ?
C6 Fe4 C1 151.51(12) . . ?
C7 Fe4 Fe2 97.21(10) . . ?
C7 Fe4 Fe3 141.94(11) . . ?
C7 Fe4 C1 93.04(13) . . ?
C7 Fe4 C5 95.71(13) . . ?
C7 Fe4 C6 101.62(13) . . ?
Fe2 C1 H1 129.6(16) . . ?
Fe3 C1 Fe2 79.83(10) . . ?
Fe3 C1 H1 127.4(16) . . ?
Fe4 C1 Fe2 83.57(11) . . ?
Fe4 C1 Fe3 85.11(11) . . ?
Fe4 C1 H1 133.2(17) . . ?
O2 C2 Fe3 179.0(2) . . ?
O3 C3 Fe3 178.5(2) . . ?
O4 C4 Fe3 179.4(3) . . ?
O5 C5 Fe4 179.3(3) . . ?
O6 C6 Fe4 177.7(2) . . ?
O7 C7 Fe4 176.7(3) . . ?
O8 C8 Fe2 178.3(3) . . ?
O9 C9 Fe2 179.2(3) . . ?
O10 C10 Fe2 177.9(2) . . ?
Fe3 C43 Fe2 79.60(10) . . ?
O1 C43 Fe2 139.9(2) . . ?
O1 C43 Fe3 139.7(2) . . ?
C2A O1A C3A 113.0(7) . . ?
H1AA C1A H1AB 109.5 . . ?
H1AA C1A H1AC 109.5 . . ?
H1AB C1A H1AC 109.5 . . ?
C2A C1A H1AA 109.5 . . ?
C2A C1A H1AB 109.5 . . ?
C2A C1A H1AC 109.5 . . ?
O1A C2A C1A 109.3(8) . . ?
O1A C2A H2AA 109.8 . . ?
O1A C2A H2AB 109.8 . . ?
C1A C2A H2AA 109.8 . . ?
C1A C2A H2AB 109.8 . . ?
H2AA C2A H2AB 108.3 . . ?
O1A C3A H3AA 110.1 . . ?
O1A C3A H3AB 110.1 . . ?
O1A C3A C4A 107.8(8) . . ?
H3AA C3A H3AB 108.5 . . ?
C4A C3A H3AA 110.1 . . ?
C4A C3A H3AB 110.1 . . ?
C3A C4A H4AA 109.5 . . ?
C3A C4A H4AB 109.5 . . ?
C3A C4A H4AC 109.5 . . ?
H4AA C4A H4AB 109.5 . . ?
H4AA C4A H4AC 109.5 . . ?
H4AB C4A H4AC 109.5 . . ?

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 P1 C13 C14 -171.33(17) . . . . ?
Fe1 P1 C13 C18 7.9(2) . . . . ?
Fe1 P1 C19 C20 69.22(19) . . . . ?
Fe1 P1 C19 C24 -107.9(2) . . . . ?
Fe1 P1 C25 C26 78.5(2) . . . . ?
Fe1 P1 C25 C30 -97.21(19) . . . . ?
Fe1 P2 C18 C13 -26.55(19) . . . . ?
Fe1 P2 C18 C17 162.69(18) . . . . ?
Fe1 P2 C31 C32 -68.67(19) . . . . ?
Fe1 P2 C31 C36 111.6(2) . . . . ?
Fe1 P2 C37 C38 116.84(18) . . . . ?
Fe1 P2 C37 C42 -62.8(2) . . . . ?
P1 C13 C14 C15 177.78(18) . . . . ?
P1 C13 C18 P2 12.1(2) . . . . ?
P1 C13 C18 C17 -176.89(18) . . . . ?
P1 C19 C20 C21 -174.61(18) . . . . ?
P1 C19 C24 C23 174.36(19) . . . . ?
P1 C25 C26 C27 -178.2(2) . . . . ?
P1 C25 C30 C29 176.63(19) . . . . ?
P2 C31 C32 C33 178.79(19) . . . . ?
P2 C31 C36 C35 -178.8(2) . . . . ?
P2 C37 C38 C39 179.86(19) . . . . ?
P2 C37 C42 C41 -179.28(18) . . . . ?
C13 P1 C19 C20 -47.77(19) . . . . ?
C13 P1 C19 C24 135.2(2) . . . . ?
C13 P1 C25 C26 -162.2(2) . . . . ?
C13 P1 C25 C30 22.1(2) . . . . ?
C13 C14 C15 C16 -0.5(4) . . . . ?
C14 C13 C18 P2 -168.65(17) . . . . ?
C14 C13 C18 C17 2.3(3) . . . . ?
C14 C15 C16 C17 1.6(4) . . . . ?
C15 C16 C17 C18 -0.6(4) . . . . ?
C16 C17 C18 P2 169.05(19) . . . . ?
C16 C17 C18 C13 -1.3(3) . . . . ?
C18 P2 C31 C32 50.5(2) . . . . ?
C18 P2 C31 C36 -129.2(2) . . . . ?
C18 P2 C37 C38 -0.5(2) . . . . ?
C18 P2 C37 C42 179.86(19) . . . . ?
C18 C13 C14 C15 -1.4(3) . . . . ?
C19 P1 C13 C14 -47.5(2) . . . . ?
C19 P1 C13 C18 131.71(19) . . . . ?
C19 P1 C25 C26 -57.9(2) . . . . ?
C19 P1 C25 C30 126.32(19) . . . . ?
C19 C20 C21 C22 -0.7(4) . . . . ?
C20 C19 C24 C23 -2.7(3) . . . . ?
C20 C21 C22 C23 -1.3(4) . . . . ?
C21 C22 C23 C24 1.3(4) . . . . ?
C22 C23 C24 C19 0.7(4) . . . . ?
C24 C19 C20 C21 2.7(3) . . . . ?
C25 P1 C13 C14 63.8(2) . . . . ?
C25 P1 C13 C18 -116.99(19) . . . . ?
C25 P1 C19 C20 -154.81(17) . . . . ?
C25 P1 C19 C24 28.1(2) . . . . ?
C25 C26 C27 C28 2.6(4) . . . . ?
C26 C25 C30 C29 0.8(4) . . . . ?
C26 C27 C28 C29 -1.0(4) . . . . ?
C27 C28 C29 C30 -0.7(4) . . . . ?
C28 C29 C30 C25 0.8(4) . . . . ?
C30 C25 C26 C27 -2.4(4) . . . . ?
C31 P2 C18 C13 -154.98(18) . . . . ?
C31 P2 C18 C17 34.3(2) . . . . ?
C31 P2 C37 C38 -104.8(2) . . . . ?
C31 P2 C37 C42 75.6(2) . . . . ?
C31 C32 C33 C34 0.4(4) . . . . ?
C32 C31 C36 C35 1.5(4) . . . . ?
C32 C33 C34 C35 0.6(4) . . . . ?
C33 C34 C35 C36 -0.6(4) . . . . ?
C34 C35 C36 C31 -0.5(4) . . . . ?
C36 C31 C32 C33 -1.5(3) . . . . ?
C37 P2 C18 C13 97.49(18) . . . . ?
C37 P2 C18 C17 -73.3(2) . . . . ?
C37 P2 C31 C32 155.00(18) . . . . ?
C37 P2 C31 C36 -24.7(2) . . . . ?
C37 C38 C39 C40 -0.6(4) . . . . ?
C38 C37 C42 C41 1.1(3) . . . . ?
C38 C39 C40 C41 1.2(4) . . . . ?
C39 C40 C41 C42 -0.6(4) . . . . ?
C40 C41 C42 C37 -0.6(4) . . . . ?
C42 C37 C38 C39 -0.5(4) . . . . ?
Fe2 Fe4 C1 Fe3 -80.29(9) . . . . ?
Fe3 Fe4 C1 Fe2 80.29(9) . . . . ?
C5 Fe4 C1 Fe2 166.62(11) . . . . ?
C5 Fe4 C1 Fe3 86.33(12) . . . . ?
C6 Fe4 C1 Fe2 24.5(3) . . . . ?
C6 Fe4 C1 Fe3 -55.8(3) . . . . ?
C7 Fe4 C1 Fe2 -96.85(11) . . . . ?
C7 Fe4 C1 Fe3 -177.14(11) . . . . ?
C2A O1A C3A C4A -177.4(9) . . . . ?
C3A O1A C2A C1A -179.0(9) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_compound7_auto
_database_code_depnum_ccdc_archive 'CCDC 2267260'
loop_
_audit_author_name
_audit_author_address
'Vincent M. Lynch'
;University of Texas at Austin
United States of America
;
_audit_update_record             
;
2023-06-02 deposited with the CCDC.	2024-06-03 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_THETM01_compound7_auto      
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: The data crystal scattered poorly.  Data collection was stopped 
to make better use of the instrument time.  A resolution cutoff of 1 angstrom 
was applied to the data.
;
_vrf_PLAT088_compound7_auto      
;
PROBLEM: Poor Data / Parameter Ratio ....................       7.87 Note  
RESPONSE: see above
;
_vrf_PLAT341_compound7_auto      
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.01632 Ang.  
RESPONSE: see above
;
# end Validation Reply Form
_audit_creation_date             2023-03-17
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C56 H39 Fe5 O14 P3'
_chemical_formula_sum            'C56 H39 Fe5 O14 P3'
_chemical_formula_weight         1308.03
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Fe5 C56 O14 P3 H37 '
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.4782(8)
_cell_length_b                   15.6679(7)
_cell_length_c                   18.6940(10)
_cell_angle_alpha                85.773(5)
_cell_angle_beta                 76.692(7)
_cell_angle_gamma                89.678(5)
_cell_volume                     2694.0(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5090
_cell_measurement_temperature    100.0(6)
_cell_measurement_theta_max      76.3730
_cell_measurement_theta_min      2.8430
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    11.949
_exptl_absorpt_correction_T_max  0.835
_exptl_absorpt_correction_T_min  0.386
_exptl_absorpt_correction_type   'gaussian and multi-scan'
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.123a (Rigaku Oxford Diffraction, 2022)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.612
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1324
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 10 4 0.0143
1 -10 -3 0.0265
-6 1 -5 0.0402
0 -6 9 0.0268
0 6 -9 0.0268
-3 5 8 0.0225
3 -5 -8 0.0225
6 0 7 0.0806

_exptl_crystal_size_max          0.136
_exptl_crystal_size_mid          0.059
_exptl_crystal_size_min          0.045
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.4565 9.8227 3.5466 -0.4021 0.0055 0.9156
1.1279 -9.7410 -2.8839 0.2959 -0.0028 -0.9552
-5.9747 0.6181 -5.3540 0.8804 -0.0237 0.4736
0.3854 -5.8344 9.2848 -0.0707 0.9013 -0.4274
-0.3854 5.8344 -9.2848 0.0707 -0.9013 0.4274
-2.6745 5.1260 7.9999 -0.0571 0.6688 0.7412
2.6745 -5.1260 -7.9999 0.0571 -0.6688 -0.7412
6.0042 0.0002 6.9910 -0.9498 0.1332 -0.4051

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1154
_diffrn_reflns_av_unetI/netI     0.1132
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            16464
_diffrn_reflns_point_group_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        50.431
_diffrn_reflns_theta_max         50.431
_diffrn_reflns_theta_min         2.828
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.0(6)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -89.00 -64.00   0.50   30.00    --  -48.57-158.00  91.00   50
  2  ω    -89.00 -26.00   0.50   30.00    --  -48.57 119.00 -29.00  126
  3  ω   -107.00 -72.00   0.50   30.00    --  -48.57 158.00 125.00   70
  4  ω     73.00  98.00   0.50   30.00    --   48.57-158.00  91.00   50
  5  ω     26.00  51.00   0.50   30.00    --   48.57-119.00-113.00   50
  6  ω     51.00 119.00   0.50   30.00    --   48.57 158.00 125.00  136
  7  ω   -108.00 -83.00   0.50   40.00    -- -105.12 158.00 125.00   50
  8  ω   -112.00 -87.00   0.50   40.00    -- -105.12-158.00  91.00   50
  9  ω   -138.00 -87.00   0.50   40.00    -- -105.12-119.00-113.00  102
 10  ω   -109.00 -73.00   0.50   40.00    -- -105.12 119.00 -29.00   72
 11  ω     81.00 106.00   0.50   40.00    --  105.12 158.00 125.00   50
 12  ω     34.00 107.00   0.50   40.00    --  105.12-119.00-113.00  146
 13  ω     95.00 125.00   0.50   40.00    --  105.12 119.00 -29.00   60
 14  ω     34.00 133.00   0.50   40.00    --  105.12-158.00  91.00  198
 15  ω    -26.00  20.00   0.50   30.00    --  -48.57  19.00-120.00   92
 16  ω   -120.00 -83.00   0.50   30.00    --  -48.57-125.00  90.00   74
 17  ω   -119.00 -28.00   0.50   30.00    --  -48.57 -77.00 -90.00  182
 18  ω    -42.00  24.00   0.50   30.00    --  -48.57  38.00 150.00  132
 19  ω     78.00 118.00   0.50   30.00    --   48.57 125.00-120.00   80
 20  ω   -155.00 -83.00   0.50   40.00    -- -105.12 -95.00-150.00  144
 21  ω    -68.00 -39.00   0.50   40.00    -- -105.12  61.00 -60.00   58
 22  ω   -177.00-100.00   0.50   40.00    -- -105.12 -62.00  98.99  154
 23  ω   -125.00 -89.00   0.50   40.00    -- -105.12 -64.00  -0.73   72
 24  ω   -104.00 -33.00   0.50   40.00    -- -105.12  77.00   0.00  142
 25  ω    -82.00 -35.00   0.50   40.00    -- -105.12  77.00 120.00   94
 26  ω   -109.00 -64.00   0.50   40.00    -- -105.12 125.00-150.00   90
 27  ω   -170.00-130.00   0.50   40.00    -- -105.12 -64.00  -0.73   80
 28  ω   -155.00-129.00   0.50   40.00    -- -105.12 -15.00-150.00   52
 29  ω   -108.00 -70.00   0.50   40.00    -- -105.12 115.00 101.98   76
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at home/near, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1280399000
_diffrn_orient_matrix_UB_12      -0.0375399000
_diffrn_orient_matrix_UB_13      -0.0258885000
_diffrn_orient_matrix_UB_21      -0.0711106000
_diffrn_orient_matrix_UB_22      -0.0316712000
_diffrn_orient_matrix_UB_23      0.0801216000
_diffrn_orient_matrix_UB_31      -0.0803091000
_diffrn_orient_matrix_UB_32      0.0854976000
_diffrn_orient_matrix_UB_33      0.0110248000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4045
_reflns_number_total             5542
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_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)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         1.134
_refine_diff_density_min         -0.715
_refine_diff_density_rms         0.116
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     704
_refine_ls_number_reflns         5542
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0943
_refine_ls_R_factor_gt           0.0693
_refine_ls_restrained_S_all      1.066
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1036P)²+5.0159P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1823
_refine_ls_wR_factor_ref         0.1980
_refine_special_details          
'A molecule of n-pentane was disordered.  The molecule could not be adequately modeled.  Its contribution to the scattering factors was removed using ByPass as utilized in OLEX2.'
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C13(H13A,H13B), C15(H15A,H15B), C17(H17A,H17B)
2.b Aromatic/amide H refined with riding coordinates:
 C7(H7), C8(H8), C9(H9), C10(H10), C11(H11), C21(H21), C22(H22), C23(H23),
 C24(H24), C25(H25), C27(H27), C28(H28), C29(H29), C30(H30), C31(H31), C33(H33),
  C34(H34), C35(H35), C36(H36), C37(H37), C39(H39), C40(H40), C41(H41),
 C42(H42), C43(H43), C45(H45), C46(H46), C47(H47), C48(H48), C49(H49)
2.c Idealised Me refined as rotating group:
 C19(H19A,H19B,H19C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.67760(15) 0.43220(8) 0.84235(8) 0.0280(4) Uani 1 1 d . . . . .
Fe2 Fe 0.95494(16) 0.45875(9) 0.84602(9) 0.0314(5) Uani 1 1 d . . . . .
Fe3 Fe 0.78214(16) 0.58653(9) 0.83112(9) 0.0335(5) Uani 1 1 d . . . . .
Fe4 Fe 1.00005(16) 0.55838(9) 0.72364(9) 0.0335(5) Uani 1 1 d . . . . .
Fe5 Fe 0.73496(16) 0.52790(9) 0.71075(9) 0.0344(5) Uani 1 1 d . . . . .
P12 P 0.8032(3) 0.24606(16) 0.59427(15) 0.0357(7) Uani 1 1 d . . . . .
P16 P 0.4475(3) 0.02067(15) 0.73430(15) 0.0325(7) Uani 1 1 d . . . . .
P18 P 0.6387(3) 0.29258(14) 0.82910(14) 0.0278(6) Uani 1 1 d . . . . .
O50 O 1.2582(8) 0.6242(4) 0.7643(4) 0.049(2) Uani 1 1 d . . . . .
O52 O 0.8989(7) 0.3148(5) 0.9561(4) 0.0417(18) Uani 1 1 d . . . . .
O54 O 0.5965(8) 0.4139(4) 1.0037(5) 0.0404(18) Uani 1 1 d . . . . .
O56 O 0.7483(8) 0.5892(4) 0.9913(5) 0.0440(19) Uani 1 1 d . . . . .
O58 O 1.1066(8) 0.5616(4) 0.9315(4) 0.0424(18) Uani 1 1 d . . . . .
O60 O 1.2065(8) 0.3624(4) 0.7738(4) 0.0419(18) Uani 1 1 d . . . . .
O62 O 0.9564(8) 0.7430(5) 0.8131(4) 0.0458(19) Uani 1 1 d . . . . .
O64 O 0.3724(8) 0.4735(4) 0.8549(4) 0.0444(19) Uani 1 1 d . . . . .
O66 O 0.4544(9) 0.4773(4) 0.6875(4) 0.0470(19) Uani 1 1 d . . . . .
O68 O 1.0028(7) 0.7075(5) 0.6180(4) 0.0444(19) Uani 1 1 d . . . . .
O70 O 0.5065(9) 0.6747(5) 0.8355(5) 0.055(2) Uani 1 1 d . . . . .
O72 O 0.6731(8) 0.7022(5) 0.6587(5) 0.058(2) Uani 1 1 d . . . . .
O74 O 1.1653(9) 0.4482(5) 0.6153(5) 0.058(2) Uani 1 1 d . . . . .
O76 O 0.8643(9) 0.4732(5) 0.5645(5) 0.059(2) Uani 1 1 d . . . . .
C6 C 0.9778(11) 0.1907(7) 0.5699(6) 0.039(3) Uani 1 1 d . . . . .
C7 C 1.1015(11) 0.2432(8) 0.5375(6) 0.045(3) Uani 1 1 d . . . . .
H7 H 1.090134 0.302497 0.525680 0.054 Uiso 1 1 calc R U . . .
C8 C 1.2370(12) 0.2082(9) 0.5235(6) 0.055(3) Uani 1 1 d . . . . .
H8 H 1.319773 0.243086 0.502088 0.065 Uiso 1 1 calc R U . . .
C9 C 1.2530(13) 0.1204(10) 0.5408(7) 0.061(4) Uani 1 1 d . . . . .
H9 H 1.346722 0.095820 0.532042 0.073 Uiso 1 1 calc R U . . .
C10 C 1.1335(12) 0.0709(7) 0.5702(6) 0.049(3) Uani 1 1 d . . . . .
H10 H 1.144088 0.011280 0.580868 0.059 Uiso 1 1 calc R U . . .
C11 C 0.9983(11) 0.1057(7) 0.5846(6) 0.045(3) Uani 1 1 d . . . . .
H11 H 0.916619 0.069750 0.605432 0.054 Uiso 1 1 calc R U . . .
C13 C 0.6979(10) 0.1664(6) 0.6638(5) 0.029(2) Uani 1 1 d . . . . .
H13A H 0.678427 0.116232 0.638167 0.035 Uiso 1 1 calc R U . . .
H13B H 0.759288 0.146751 0.697980 0.035 Uiso 1 1 calc R U . . .
C14 C 0.5527(9) 0.1963(5) 0.7100(5) 0.023(2) Uani 1 1 d . . . . .
C15 C 0.4874(10) 0.1236(5) 0.7692(5) 0.027(2) Uani 1 1 d . . . . .
H15A H 0.396338 0.144408 0.800083 0.033 Uiso 1 1 calc R U . . .
H15B H 0.555711 0.112295 0.801616 0.033 Uiso 1 1 calc R U . . .
C17 C 0.5698(10) 0.2809(6) 0.7460(5) 0.029(2) Uani 1 1 d . . . . .
H17A H 0.472497 0.306968 0.755963 0.035 Uiso 1 1 calc R U . . .
H17B H 0.631882 0.318767 0.706612 0.035 Uiso 1 1 calc R U . . .
C19 C 0.4494(10) 0.2177(6) 0.6587(5) 0.028(2) Uani 1 1 d . . . . .
H19A H 0.489204 0.265976 0.623705 0.042 Uiso 1 1 calc R U . . .
H19B H 0.354312 0.232876 0.688146 0.042 Uiso 1 1 calc R U . . .
H19C H 0.438964 0.167713 0.631654 0.042 Uiso 1 1 calc R U . . .
C20 C 0.6215(11) -0.0356(5) 0.7221(6) 0.032(3) Uani 1 1 d . . . . .
C21 C 0.6803(12) -0.0680(6) 0.6553(6) 0.038(3) Uani 1 1 d . . . . .
H21 H 0.627523 -0.063802 0.617710 0.046 Uiso 1 1 calc R U . . .
C22 C 0.8135(13) -0.1063(6) 0.6418(7) 0.044(3) Uani 1 1 d . . . . .
H22 H 0.851457 -0.128945 0.595620 0.053 Uiso 1 1 calc R U . . .
C23 C 0.8927(12) -0.1117(7) 0.6959(7) 0.049(3) Uani 1 1 d . . . . .
H23 H 0.986139 -0.136613 0.686351 0.059 Uiso 1 1 calc R U . . .
C24 C 0.8340(12) -0.0801(6) 0.7649(6) 0.041(3) Uani 1 1 d . . . . .
H24 H 0.886476 -0.084499 0.802573 0.049 Uiso 1 1 calc R U . . .
C25 C 0.7023(11) -0.0435(6) 0.7770(6) 0.035(3) Uani 1 1 d . . . . .
H25 H 0.662727 -0.022388 0.823689 0.041 Uiso 1 1 calc R U . . .
C26 C 0.5046(10) 0.2464(5) 0.9083(6) 0.032(3) Uani 1 1 d . . . . .
C27 C 0.5415(12) 0.2198(6) 0.9739(6) 0.038(3) Uani 1 1 d . . . . .
H27 H 0.640426 0.222730 0.976291 0.046 Uiso 1 1 calc R U . . .
C28 C 0.4417(13) 0.1899(6) 1.0350(7) 0.045(3) Uani 1 1 d . . . . .
H28 H 0.471230 0.171393 1.078841 0.054 Uiso 1 1 calc R U . . .
C29 C 0.2980(13) 0.1864(6) 1.0331(7) 0.050(3) Uani 1 1 d . . . . .
H29 H 0.227949 0.164082 1.075123 0.060 Uiso 1 1 calc R U . . .
C30 C 0.2556(12) 0.2157(6) 0.9695(7) 0.045(3) Uani 1 1 d . . . . .
H30 H 0.155660 0.215376 0.968817 0.054 Uiso 1 1 calc R U . . .
C31 C 0.3577(11) 0.2455(6) 0.9065(6) 0.032(3) Uani 1 1 d . . . . .
H31 H 0.328173 0.264924 0.862974 0.038 Uiso 1 1 calc R U . . .
C32 C 0.3440(11) -0.0348(6) 0.8202(6) 0.037(3) Uani 1 1 d . . . . .
C33 C 0.3017(14) 0.0030(7) 0.8864(8) 0.071(4) Uani 1 1 d . . . . .
H33 H 0.335608 0.059311 0.889164 0.085 Uiso 1 1 calc R U . . .
C34 C 0.2098(15) -0.0386(8) 0.9505(8) 0.075(5) Uani 1 1 d . . . . .
H34 H 0.179728 -0.010969 0.995011 0.090 Uiso 1 1 calc R U . . .
C35 C 0.1672(12) -0.1205(9) 0.9443(9) 0.063(4) Uani 1 1 d . . . . .
H35 H 0.104383 -0.149986 0.985644 0.076 Uiso 1 1 calc R U . . .
C36 C 0.2108(16) -0.1611(9) 0.8821(9) 0.073(4) Uani 1 1 d . . . . .
H36 H 0.182472 -0.218895 0.880405 0.088 Uiso 1 1 calc R U . . .
C37 C 0.3000(16) -0.1162(8) 0.8187(8) 0.072(4) Uani 1 1 d . . . . .
H37 H 0.329161 -0.144345 0.774475 0.086 Uiso 1 1 calc R U . . .
C38 C 0.8004(11) 0.2260(6) 0.8149(6) 0.032(3) Uani 1 1 d . . . . .
C39 C 0.9149(10) 0.2556(6) 0.7573(6) 0.034(3) Uani 1 1 d . . . . .
H39 H 0.909315 0.309478 0.731334 0.041 Uiso 1 1 calc R U . . .
C40 C 1.0372(11) 0.2055(7) 0.7385(6) 0.041(3) Uani 1 1 d . . . . .
H40 H 1.113388 0.223851 0.697646 0.049 Uiso 1 1 calc R U . . .
C41 C 1.0493(12) 0.1293(7) 0.7784(7) 0.046(3) Uani 1 1 d . . . . .
H41 H 1.134212 0.096109 0.764993 0.055 Uiso 1 1 calc R U . . .
C42 C 0.9406(12) 0.1007(6) 0.8372(7) 0.044(3) Uani 1 1 d . . . . .
H42 H 0.951720 0.049665 0.866020 0.053 Uiso 1 1 calc R U . . .
C43 C 0.8116(12) 0.1484(6) 0.8541(6) 0.044(3) Uani 1 1 d . . . . .
H43 H 0.732586 0.127375 0.892360 0.053 Uiso 1 1 calc R U . . .
C44 C 0.7305(10) 0.2303(6) 0.5127(5) 0.032(3) Uani 1 1 d . . . . .
C45 C 0.6781(12) 0.3037(8) 0.4797(7) 0.051(3) Uani 1 1 d . . . . .
H45 H 0.679915 0.357252 0.500304 0.061 Uiso 1 1 calc R U . . .
C46 C 0.6243(12) 0.2985(8) 0.4181(7) 0.049(3) Uani 1 1 d . . . . .
H46 H 0.591888 0.349083 0.395877 0.058 Uiso 1 1 calc R U . . .
C47 C 0.6160(11) 0.2223(9) 0.3875(7) 0.053(3) Uani 1 1 d . . . . .
H47 H 0.576024 0.219165 0.345588 0.064 Uiso 1 1 calc R U . . .
C48 C 0.6690(12) 0.1486(7) 0.4207(7) 0.048(3) Uani 1 1 d . . . . .
H48 H 0.666245 0.094722 0.400846 0.058 Uiso 1 1 calc R U . . .
C49 C 0.7241(11) 0.1556(7) 0.4814(6) 0.040(3) Uani 1 1 d . . . . .
H49 H 0.759711 0.105468 0.502767 0.049 Uiso 1 1 calc R U . . .
C51 C 1.1589(12) 0.5969(6) 0.7505(6) 0.038(3) Uani 1 1 d . . . . .
C53 C 0.9105(11) 0.3734(7) 0.9134(6) 0.035(3) Uani 1 1 d . . . . .
C55 C 0.6307(12) 0.4173(6) 0.9402(8) 0.041(3) Uani 1 1 d . . . . .
C57 C 0.7651(12) 0.5841(6) 0.9297(8) 0.044(3) Uani 1 1 d . . . . .
C59 C 1.0504(11) 0.5215(6) 0.8978(6) 0.032(2) Uani 1 1 d . . . . .
C61 C 1.1072(12) 0.4005(6) 0.8013(6) 0.036(3) Uani 1 1 d . . . . .
C63 C 0.8922(11) 0.6803(6) 0.8151(6) 0.033(3) Uani 1 1 d . . . . .
C65 C 0.4924(14) 0.4565(6) 0.8479(6) 0.034(3) Uani 1 1 d . . . . .
C67 C 0.5614(12) 0.4948(6) 0.7023(6) 0.035(3) Uani 1 1 d . . . . .
C69 C 0.9996(10) 0.6484(7) 0.6590(6) 0.041(3) Uani 1 1 d . . . . .
C71 C 0.6133(14) 0.6397(7) 0.8325(7) 0.048(3) Uani 1 1 d . . . . .
C73 C 0.6979(11) 0.6336(8) 0.6804(7) 0.044(3) Uani 1 1 d . . . . .
C75 C 1.1003(12) 0.4899(7) 0.6557(6) 0.037(3) Uani 1 1 d . . . . .
C77 C 0.8152(12) 0.4902(6) 0.6220(7) 0.036(3) Uani 1 1 d . . . . .
C78 C 0.8430(11) 0.4840(6) 0.7767(5) 0.035(3) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 2.681(2) . ?
Fe1 Fe3 2.5940(19) . ?
Fe1 Fe5 2.729(2) . ?
Fe1 P18 2.261(3) . ?
Fe1 C55 1.777(14) . ?
Fe1 C65 1.775(13) . ?
Fe1 C78 1.898(10) . ?
Fe2 Fe3 2.619(2) . ?
Fe2 Fe4 2.624(2) . ?
Fe2 C53 1.750(12) . ?
Fe2 C59 1.809(12) . ?
Fe2 C61 1.777(12) . ?
Fe2 C78 1.875(10) . ?
Fe3 Fe4 2.590(2) . ?
Fe3 Fe5 2.623(2) . ?
Fe3 C57 1.811(15) . ?
Fe3 C63 1.773(11) . ?
Fe3 C71 1.795(14) . ?
Fe3 C78 1.978(9) . ?
Fe4 Fe5 2.628(2) . ?
Fe4 C51 1.813(13) . ?
Fe4 C69 1.790(12) . ?
Fe4 C75 1.817(13) . ?
Fe4 C78 1.931(10) . ?
Fe5 C67 1.772(11) . ?
Fe5 C73 1.770(12) . ?
Fe5 C77 1.800(14) . ?
Fe5 C78 1.868(10) . ?
P12 C6 1.842(11) . ?
P12 C13 1.850(9) . ?
P12 C44 1.844(11) . ?
P16 C15 1.856(9) . ?
P16 C20 1.841(10) . ?
P16 C32 1.837(11) . ?
P18 C17 1.840(10) . ?
P18 C26 1.822(10) . ?
P18 C38 1.828(10) . ?
O50 C51 1.125(12) . ?
O52 C53 1.161(11) . ?
O54 C55 1.154(13) . ?
O56 C57 1.134(13) . ?
O58 C59 1.138(11) . ?
O60 C61 1.149(11) . ?
O62 C63 1.153(11) . ?
O64 C65 1.147(12) . ?
O66 C67 1.151(12) . ?
O68 C69 1.153(11) . ?
O70 C71 1.141(13) . ?
O72 C73 1.163(12) . ?
O74 C75 1.110(12) . ?
O76 C77 1.119(12) . ?
C6 C7 1.425(14) . ?
C6 C11 1.362(15) . ?
C7 H7 0.9500 . ?
C7 C8 1.370(16) . ?
C8 H8 0.9500 . ?
C8 C9 1.405(18) . ?
C9 H9 0.9500 . ?
C9 C10 1.359(17) . ?
C10 H10 0.9500 . ?
C10 C11 1.366(15) . ?
C11 H11 0.9500 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.538(13) . ?
C14 C15 1.553(12) . ?
C14 C17 1.555(13) . ?
C14 C19 1.540(13) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.377(14) . ?
C20 C25 1.413(14) . ?
C21 H21 0.9500 . ?
C21 C22 1.372(15) . ?
C22 H22 0.9500 . ?
C22 C23 1.389(16) . ?
C23 H23 0.9500 . ?
C23 C24 1.407(15) . ?
C24 H24 0.9500 . ?
C24 C25 1.349(14) . ?
C25 H25 0.9500 . ?
C26 C27 1.385(14) . ?
C26 C31 1.400(14) . ?
C27 H27 0.9500 . ?
C27 C28 1.361(15) . ?
C28 H28 0.9500 . ?
C28 C29 1.372(16) . ?
C29 H29 0.9500 . ?
C29 C30 1.387(16) . ?
C30 H30 0.9500 . ?
C30 C31 1.392(15) . ?
C31 H31 0.9500 . ?
C32 C33 1.384(17) . ?
C32 C37 1.349(15) . ?
C33 H33 0.9500 . ?
C33 C34 1.425(17) . ?
C34 H34 0.9500 . ?
C34 C35 1.369(19) . ?
C35 H35 0.9500 . ?
C35 C36 1.347(19) . ?
C36 H36 0.9500 . ?
C36 C37 1.427(19) . ?
C37 H37 0.9500 . ?
C38 C39 1.395(14) . ?
C38 C43 1.389(14) . ?
C39 H39 0.9500 . ?
C39 C40 1.388(14) . ?
C40 H40 0.9500 . ?
C40 C41 1.379(15) . ?
C41 H41 0.9500 . ?
C41 C42 1.372(15) . ?
C42 H42 0.9500 . ?
C42 C43 1.414(15) . ?
C43 H43 0.9500 . ?
C44 C45 1.407(15) . ?
C44 C49 1.355(14) . ?
C45 H45 0.9500 . ?
C45 C46 1.371(16) . ?
C46 H46 0.9500 . ?
C46 C47 1.370(17) . ?
C47 H47 0.9500 . ?
C47 C48 1.415(16) . ?
C48 H48 0.9500 . ?
C48 C49 1.366(15) . ?
C49 H49 0.9500 . ?

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
Fe2 Fe1 Fe5 87.18(6) . . ?
Fe3 Fe1 Fe2 59.51(5) . . ?
Fe3 Fe1 Fe5 58.98(6) . . ?
P18 Fe1 Fe2 110.29(9) . . ?
P18 Fe1 Fe3 165.10(10) . . ?
P18 Fe1 Fe5 112.22(9) . . ?
C55 Fe1 Fe2 89.9(3) . . ?
C55 Fe1 Fe3 97.8(3) . . ?
C55 Fe1 Fe5 154.3(3) . . ?
C55 Fe1 P18 92.8(3) . . ?
C55 Fe1 C78 131.1(5) . . ?
C65 Fe1 Fe2 157.8(3) . . ?
C65 Fe1 Fe3 99.2(3) . . ?
C65 Fe1 Fe5 86.5(3) . . ?
C65 Fe1 P18 91.8(3) . . ?
C65 Fe1 C55 86.7(5) . . ?
C65 Fe1 C78 127.9(4) . . ?
C78 Fe1 Fe2 44.4(3) . . ?
C78 Fe1 Fe3 49.3(3) . . ?
C78 Fe1 Fe5 43.1(3) . . ?
C78 Fe1 P18 115.8(3) . . ?
Fe3 Fe2 Fe1 58.60(5) . . ?
Fe3 Fe2 Fe4 59.20(6) . . ?
Fe4 Fe2 Fe1 91.64(6) . . ?
C53 Fe2 Fe1 80.0(3) . . ?
C53 Fe2 Fe3 124.0(3) . . ?
C53 Fe2 Fe4 165.1(3) . . ?
C53 Fe2 C59 95.8(5) . . ?
C53 Fe2 C61 89.1(5) . . ?
C53 Fe2 C78 121.7(5) . . ?
C59 Fe2 Fe1 136.3(3) . . ?
C59 Fe2 Fe3 91.0(3) . . ?
C59 Fe2 Fe4 98.7(3) . . ?
C59 Fe2 C78 135.1(4) . . ?
C61 Fe2 Fe1 126.5(3) . . ?
C61 Fe2 Fe3 145.1(3) . . ?
C61 Fe2 Fe4 85.9(3) . . ?
C61 Fe2 C59 96.7(4) . . ?
C61 Fe2 C78 106.8(5) . . ?
C78 Fe2 Fe1 45.1(3) . . ?
C78 Fe2 Fe3 48.8(3) . . ?
C78 Fe2 Fe4 47.3(3) . . ?
Fe1 Fe3 Fe2 61.89(5) . . ?
Fe1 Fe3 Fe5 63.07(6) . . ?
Fe2 Fe3 Fe5 90.73(7) . . ?
Fe4 Fe3 Fe1 94.43(7) . . ?
Fe4 Fe3 Fe2 60.49(6) . . ?
Fe4 Fe3 Fe5 60.56(6) . . ?
C57 Fe3 Fe1 91.4(3) . . ?
C57 Fe3 Fe2 81.0(3) . . ?
C57 Fe3 Fe4 131.8(4) . . ?
C57 Fe3 Fe5 153.9(3) . . ?
C57 Fe3 C78 120.9(4) . . ?
C63 Fe3 Fe1 166.7(3) . . ?
C63 Fe3 Fe2 106.1(3) . . ?
C63 Fe3 Fe4 73.7(3) . . ?
C63 Fe3 Fe5 113.9(3) . . ?
C63 Fe3 C57 92.2(5) . . ?
C63 Fe3 C71 96.5(4) . . ?
C63 Fe3 C78 121.2(4) . . ?
C71 Fe3 Fe1 95.9(3) . . ?
C71 Fe3 Fe2 157.2(3) . . ?
C71 Fe3 Fe4 131.5(4) . . ?
C71 Fe3 Fe5 82.8(4) . . ?
C71 Fe3 C57 95.2(5) . . ?
C71 Fe3 C78 123.4(5) . . ?
C78 Fe3 Fe1 46.7(3) . . ?
C78 Fe3 Fe2 45.6(3) . . ?
C78 Fe3 Fe4 47.7(3) . . ?
C78 Fe3 Fe5 45.3(3) . . ?
Fe2 Fe4 Fe5 90.51(6) . . ?
Fe3 Fe4 Fe2 60.31(6) . . ?
Fe3 Fe4 Fe5 60.35(6) . . ?
C51 Fe4 Fe2 86.0(3) . . ?
C51 Fe4 Fe3 105.8(3) . . ?
C51 Fe4 Fe5 165.2(3) . . ?
C51 Fe4 C75 95.0(5) . . ?
C51 Fe4 C78 130.9(4) . . ?
C69 Fe4 Fe2 162.4(4) . . ?
C69 Fe4 Fe3 103.4(3) . . ?
C69 Fe4 Fe5 86.0(3) . . ?
C69 Fe4 C51 93.0(5) . . ?
C69 Fe4 C75 94.8(5) . . ?
C69 Fe4 C78 130.2(4) . . ?
C75 Fe4 Fe2 102.7(3) . . ?
C75 Fe4 Fe3 151.3(3) . . ?
C75 Fe4 Fe5 99.8(3) . . ?
C75 Fe4 C78 102.1(4) . . ?
C78 Fe4 Fe2 45.5(3) . . ?
C78 Fe4 Fe3 49.3(3) . . ?
C78 Fe4 Fe5 45.2(3) . . ?
Fe3 Fe5 Fe1 57.95(5) . . ?
Fe3 Fe5 Fe4 59.10(6) . . ?
Fe4 Fe5 Fe1 90.47(6) . . ?
C67 Fe5 Fe1 86.3(3) . . ?
C67 Fe5 Fe3 123.1(4) . . ?
C67 Fe5 Fe4 173.5(3) . . ?
C67 Fe5 C77 90.2(5) . . ?
C67 Fe5 C78 128.5(4) . . ?
C73 Fe5 Fe1 135.7(4) . . ?
C73 Fe5 Fe3 89.0(4) . . ?
C73 Fe5 Fe4 96.7(3) . . ?
C73 Fe5 C67 89.5(4) . . ?
C73 Fe5 C77 97.9(5) . . ?
C73 Fe5 C78 132.7(5) . . ?
C77 Fe5 Fe1 126.2(3) . . ?
C77 Fe5 Fe3 146.2(4) . . ?
C77 Fe5 Fe4 87.2(4) . . ?
C77 Fe5 C78 107.5(4) . . ?
C78 Fe5 Fe1 44.0(3) . . ?
C78 Fe5 Fe3 48.8(3) . . ?
C78 Fe5 Fe4 47.2(3) . . ?
C6 P12 C13 100.3(4) . . ?
C6 P12 C44 100.8(5) . . ?
C44 P12 C13 102.2(4) . . ?
C20 P16 C15 103.1(4) . . ?
C32 P16 C15 100.0(5) . . ?
C32 P16 C20 101.1(5) . . ?
C17 P18 Fe1 110.5(3) . . ?
C26 P18 Fe1 110.2(3) . . ?
C26 P18 C17 108.1(5) . . ?
C26 P18 C38 109.0(5) . . ?
C38 P18 Fe1 115.3(3) . . ?
C38 P18 C17 103.4(4) . . ?
C7 C6 P12 116.3(8) . . ?
C11 C6 P12 125.3(8) . . ?
C11 C6 C7 118.3(10) . . ?
C6 C7 H7 120.0 . . ?
C8 C7 C6 119.9(11) . . ?
C8 C7 H7 120.0 . . ?
C7 C8 H8 120.1 . . ?
C7 C8 C9 119.7(11) . . ?
C9 C8 H8 120.1 . . ?
C8 C9 H9 120.2 . . ?
C10 C9 C8 119.5(11) . . ?
C10 C9 H9 120.2 . . ?
C9 C10 H10 119.6 . . ?
C9 C10 C11 120.9(11) . . ?
C11 C10 H10 119.6 . . ?
C6 C11 C10 121.6(10) . . ?
C6 C11 H11 119.2 . . ?
C10 C11 H11 119.2 . . ?
P12 C13 H13A 108.1 . . ?
P12 C13 H13B 108.1 . . ?
H13A C13 H13B 107.3 . . ?
C14 C13 P12 116.6(6) . . ?
C14 C13 H13A 108.1 . . ?
C14 C13 H13B 108.1 . . ?
C13 C14 C15 108.9(7) . . ?
C13 C14 C17 112.0(7) . . ?
C13 C14 C19 108.9(8) . . ?
C15 C14 C17 111.3(7) . . ?
C19 C14 C15 110.5(7) . . ?
C19 C14 C17 105.3(7) . . ?
P16 C15 H15A 108.2 . . ?
P16 C15 H15B 108.2 . . ?
C14 C15 P16 116.3(6) . . ?
C14 C15 H15A 108.2 . . ?
C14 C15 H15B 108.2 . . ?
H15A C15 H15B 107.4 . . ?
P18 C17 H17A 105.6 . . ?
P18 C17 H17B 105.6 . . ?
C14 C17 P18 126.9(6) . . ?
C14 C17 H17A 105.6 . . ?
C14 C17 H17B 105.6 . . ?
H17A C17 H17B 106.1 . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 C20 P16 119.1(8) . . ?
C21 C20 C25 117.9(9) . . ?
C25 C20 P16 123.0(8) . . ?
C20 C21 H21 119.3 . . ?
C22 C21 C20 121.4(11) . . ?
C22 C21 H21 119.3 . . ?
C21 C22 H22 120.1 . . ?
C21 C22 C23 119.8(11) . . ?
C23 C22 H22 120.1 . . ?
C22 C23 H23 120.1 . . ?
C22 C23 C24 119.7(10) . . ?
C24 C23 H23 120.1 . . ?
C23 C24 H24 120.4 . . ?
C25 C24 C23 119.3(10) . . ?
C25 C24 H24 120.4 . . ?
C20 C25 H25 119.1 . . ?
C24 C25 C20 121.8(10) . . ?
C24 C25 H25 119.1 . . ?
C27 C26 P18 121.6(8) . . ?
C27 C26 C31 118.1(9) . . ?
C31 C26 P18 119.9(8) . . ?
C26 C27 H27 118.7 . . ?
C28 C27 C26 122.5(10) . . ?
C28 C27 H27 118.7 . . ?
C27 C28 H28 120.2 . . ?
C27 C28 C29 119.6(11) . . ?
C29 C28 H28 120.2 . . ?
C28 C29 H29 120.2 . . ?
C28 C29 C30 119.7(10) . . ?
C30 C29 H29 120.2 . . ?
C29 C30 H30 119.6 . . ?
C29 C30 C31 120.8(10) . . ?
C31 C30 H30 119.6 . . ?
C26 C31 H31 120.4 . . ?
C30 C31 C26 119.2(10) . . ?
C30 C31 H31 120.4 . . ?
C33 C32 P16 124.2(8) . . ?
C37 C32 P16 118.6(10) . . ?
C37 C32 C33 117.2(11) . . ?
C32 C33 H33 118.4 . . ?
C32 C33 C34 123.2(12) . . ?
C34 C33 H33 118.4 . . ?
C33 C34 H34 121.9 . . ?
C35 C34 C33 116.2(14) . . ?
C35 C34 H34 121.9 . . ?
C34 C35 H35 118.7 . . ?
C36 C35 C34 122.7(12) . . ?
C36 C35 H35 118.7 . . ?
C35 C36 H36 120.5 . . ?
C35 C36 C37 119.1(12) . . ?
C37 C36 H36 120.5 . . ?
C32 C37 C36 121.6(13) . . ?
C32 C37 H37 119.2 . . ?
C36 C37 H37 119.2 . . ?
C39 C38 P18 115.3(7) . . ?
C43 C38 P18 124.7(8) . . ?
C43 C38 C39 119.9(9) . . ?
C38 C39 H39 120.4 . . ?
C40 C39 C38 119.3(10) . . ?
C40 C39 H39 120.4 . . ?
C39 C40 H40 119.7 . . ?
C41 C40 C39 120.7(10) . . ?
C41 C40 H40 119.7 . . ?
C40 C41 H41 119.5 . . ?
C42 C41 C40 121.0(10) . . ?
C42 C41 H41 119.5 . . ?
C41 C42 H42 120.6 . . ?
C41 C42 C43 118.9(10) . . ?
C43 C42 H42 120.6 . . ?
C38 C43 C42 120.1(10) . . ?
C38 C43 H43 120.0 . . ?
C42 C43 H43 120.0 . . ?
C45 C44 P12 116.3(8) . . ?
C49 C44 P12 126.4(8) . . ?
C49 C44 C45 117.3(10) . . ?
C44 C45 H45 119.8 . . ?
C46 C45 C44 120.4(11) . . ?
C46 C45 H45 119.8 . . ?
C45 C46 H46 119.0 . . ?
C47 C46 C45 121.9(11) . . ?
C47 C46 H46 119.0 . . ?
C46 C47 H47 121.2 . . ?
C46 C47 C48 117.6(11) . . ?
C48 C47 H47 121.2 . . ?
C47 C48 H48 120.2 . . ?
C49 C48 C47 119.5(11) . . ?
C49 C48 H48 120.2 . . ?
C44 C49 C48 123.3(10) . . ?
C44 C49 H49 118.4 . . ?
C48 C49 H49 118.4 . . ?
O50 C51 Fe4 176.4(9) . . ?
O52 C53 Fe2 171.7(9) . . ?
O54 C55 Fe1 174.8(9) . . ?
O56 C57 Fe3 173.9(10) . . ?
O58 C59 Fe2 178.0(9) . . ?
O60 C61 Fe2 178.5(10) . . ?
O62 C63 Fe3 172.0(9) . . ?
O64 C65 Fe1 176.6(9) . . ?
O66 C67 Fe5 171.2(9) . . ?
O68 C69 Fe4 177.9(9) . . ?
O70 C71 Fe3 177.6(11) . . ?
O72 C73 Fe5 178.3(10) . . ?
O74 C75 Fe4 177.7(10) . . ?
O76 C77 Fe5 174.5(9) . . ?
Fe1 C78 Fe3 84.0(4) . . ?
Fe1 C78 Fe4 166.9(6) . . ?
Fe2 C78 Fe1 90.5(4) . . ?
Fe2 C78 Fe3 85.6(4) . . ?
Fe2 C78 Fe4 87.1(4) . . ?
Fe4 C78 Fe3 83.0(4) . . ?
Fe5 C78 Fe1 92.9(4) . . ?
Fe5 C78 Fe2 170.5(6) . . ?
Fe5 C78 Fe3 86.0(4) . . ?
Fe5 C78 Fe4 87.6(4) . . ?

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 Fe2 C78 Fe3 83.9(4) . . . . ?
Fe1 Fe2 C78 Fe4 167.1(5) . . . . ?
Fe1 Fe5 C78 Fe3 -83.8(4) . . . . ?
Fe1 Fe5 C78 Fe4 -166.9(6) . . . . ?
Fe1 P18 C17 C14 169.4(7) . . . . ?
Fe1 P18 C26 C27 -80.6(8) . . . . ?
Fe1 P18 C26 C31 92.5(7) . . . . ?
Fe1 P18 C38 C39 -53.2(8) . . . . ?
Fe1 P18 C38 C43 130.3(8) . . . . ?
Fe2 Fe1 C78 Fe3 -85.5(4) . . . . ?
Fe2 Fe1 C78 Fe4 -80(3) . . . . ?
Fe2 Fe1 C78 Fe5 -171.2(6) . . . . ?
Fe3 Fe1 C78 Fe2 85.5(4) . . . . ?
Fe3 Fe1 C78 Fe4 6(2) . . . . ?
Fe3 Fe1 C78 Fe5 -85.6(4) . . . . ?
Fe3 Fe2 C78 Fe1 -83.9(4) . . . . ?
Fe3 Fe2 C78 Fe4 83.2(3) . . . . ?
Fe3 Fe5 C78 Fe1 83.8(4) . . . . ?
Fe3 Fe5 C78 Fe4 -83.1(4) . . . . ?
Fe4 Fe2 C78 Fe1 -167.1(5) . . . . ?
Fe4 Fe2 C78 Fe3 -83.2(3) . . . . ?
Fe4 Fe5 C78 Fe1 166.9(6) . . . . ?
Fe4 Fe5 C78 Fe3 83.1(4) . . . . ?
Fe5 Fe1 C78 Fe2 171.2(6) . . . . ?
Fe5 Fe1 C78 Fe3 85.6(4) . . . . ?
Fe5 Fe1 C78 Fe4 91(3) . . . . ?
P12 C6 C7 C8 174.6(9) . . . . ?
P12 C6 C11 C10 -174.5(9) . . . . ?
P12 C13 C14 C15 -175.3(6) . . . . ?
P12 C13 C14 C17 -51.8(10) . . . . ?
P12 C13 C14 C19 64.2(9) . . . . ?
P12 C44 C45 C46 178.8(8) . . . . ?
P12 C44 C49 C48 -179.8(8) . . . . ?
P16 C20 C21 C22 176.3(8) . . . . ?
P16 C20 C25 C24 -175.5(7) . . . . ?
P16 C32 C33 C34 173.8(10) . . . . ?
P16 C32 C37 C36 -175.6(10) . . . . ?
P18 Fe1 C78 Fe2 -93.2(3) . . . . ?
P18 Fe1 C78 Fe3 -178.75(16) . . . . ?
P18 Fe1 C78 Fe4 -173(2) . . . . ?
P18 Fe1 C78 Fe5 95.6(3) . . . . ?
P18 C26 C27 C28 176.0(7) . . . . ?
P18 C26 C31 C30 -175.3(7) . . . . ?
P18 C38 C39 C40 -174.6(8) . . . . ?
P18 C38 C43 C42 178.2(8) . . . . ?
C6 P12 C13 C14 167.9(7) . . . . ?
C6 P12 C44 C45 -130.9(7) . . . . ?
C6 P12 C44 C49 48.5(10) . . . . ?
C6 C7 C8 C9 0.3(17) . . . . ?
C7 C6 C11 C10 1.1(17) . . . . ?
C7 C8 C9 C10 1.1(18) . . . . ?
C8 C9 C10 C11 -1.5(18) . . . . ?
C9 C10 C11 C6 0.3(18) . . . . ?
C11 C6 C7 C8 -1.4(16) . . . . ?
C13 P12 C6 C7 -158.6(8) . . . . ?
C13 P12 C6 C11 17.1(10) . . . . ?
C13 P12 C44 C45 126.0(7) . . . . ?
C13 P12 C44 C49 -54.7(10) . . . . ?
C13 C14 C15 P16 -60.6(9) . . . . ?
C13 C14 C17 P18 -78.9(10) . . . . ?
C15 P16 C20 C21 -127.8(7) . . . . ?
C15 P16 C20 C25 48.7(8) . . . . ?
C15 P16 C32 C33 6.6(11) . . . . ?
C15 P16 C32 C37 -176.6(10) . . . . ?
C15 C14 C17 P18 43.2(11) . . . . ?
C17 P18 C26 C27 158.6(7) . . . . ?
C17 P18 C26 C31 -28.4(8) . . . . ?
C17 P18 C38 C39 67.5(8) . . . . ?
C17 P18 C38 C43 -109.0(9) . . . . ?
C17 C14 C15 P16 175.6(6) . . . . ?
C19 C14 C15 P16 59.0(9) . . . . ?
C19 C14 C17 P18 162.9(7) . . . . ?
C20 P16 C15 C14 86.3(7) . . . . ?
C20 P16 C32 C33 112.2(11) . . . . ?
C20 P16 C32 C37 -71.0(11) . . . . ?
C20 C21 C22 C23 -1.0(15) . . . . ?
C21 C20 C25 C24 1.0(14) . . . . ?
C21 C22 C23 C24 1.8(15) . . . . ?
C22 C23 C24 C25 -1.2(15) . . . . ?
C23 C24 C25 C20 -0.2(14) . . . . ?
C25 C20 C21 C22 -0.4(14) . . . . ?
C26 P18 C17 C14 -69.9(9) . . . . ?
C26 P18 C38 C39 -177.7(7) . . . . ?
C26 P18 C38 C43 5.8(10) . . . . ?
C26 C27 C28 C29 -1.0(15) . . . . ?
C27 C26 C31 C30 -2.0(13) . . . . ?
C27 C28 C29 C30 -1.7(15) . . . . ?
C28 C29 C30 C31 2.5(15) . . . . ?
C29 C30 C31 C26 -0.6(14) . . . . ?
C31 C26 C27 C28 2.9(14) . . . . ?
C32 P16 C15 C14 -169.8(7) . . . . ?
C32 P16 C20 C21 129.1(8) . . . . ?
C32 P16 C20 C25 -54.4(8) . . . . ?
C32 C33 C34 C35 2(2) . . . . ?
C33 C32 C37 C36 1(2) . . . . ?
C33 C34 C35 C36 1(2) . . . . ?
C34 C35 C36 C37 -3(2) . . . . ?
C35 C36 C37 C32 1(2) . . . . ?
C37 C32 C33 C34 -3(2) . . . . ?
C38 P18 C17 C14 45.6(9) . . . . ?
C38 P18 C26 C27 46.9(9) . . . . ?
C38 P18 C26 C31 -140.1(7) . . . . ?
C38 C39 C40 C41 -3.4(15) . . . . ?
C39 C38 C43 C42 1.8(15) . . . . ?
C39 C40 C41 C42 0.6(16) . . . . ?
C40 C41 C42 C43 3.3(16) . . . . ?
C41 C42 C43 C38 -4.5(16) . . . . ?
C43 C38 C39 C40 2.1(14) . . . . ?
C44 P12 C6 C7 96.8(8) . . . . ?
C44 P12 C6 C11 -87.6(10) . . . . ?
C44 P12 C13 C14 -88.5(8) . . . . ?
C44 C45 C46 C47 1.7(16) . . . . ?
C45 C44 C49 C48 -0.5(15) . . . . ?
C45 C46 C47 C48 -1.8(16) . . . . ?
C46 C47 C48 C49 0.7(15) . . . . ?
C47 C48 C49 C44 0.4(16) . . . . ?
C49 C44 C45 C46 -0.5(14) . . . . ?
C53 Fe2 C78 Fe1 25.5(6) . . . . ?
C53 Fe2 C78 Fe3 109.5(5) . . . . ?
C53 Fe2 C78 Fe4 -167.4(4) . . . . ?
C55 Fe1 C78 Fe2 26.4(7) . . . . ?
C55 Fe1 C78 Fe3 -59.2(6) . . . . ?
C55 Fe1 C78 Fe4 -53(3) . . . . ?
C55 Fe1 C78 Fe5 -144.8(5) . . . . ?
C59 Fe2 C78 Fe1 -116.4(5) . . . . ?
C59 Fe2 C78 Fe3 -32.5(7) . . . . ?
C59 Fe2 C78 Fe4 50.7(7) . . . . ?
C61 Fe2 C78 Fe1 125.2(4) . . . . ?
C61 Fe2 C78 Fe3 -150.9(4) . . . . ?
C61 Fe2 C78 Fe4 -67.7(4) . . . . ?
C65 Fe1 C78 Fe2 151.9(4) . . . . ?
C65 Fe1 C78 Fe3 66.4(6) . . . . ?
C65 Fe1 C78 Fe4 72(3) . . . . ?
C65 Fe1 C78 Fe5 -19.3(7) . . . . ?
C67 Fe5 C78 Fe1 -19.6(7) . . . . ?
C67 Fe5 C78 Fe3 -103.4(5) . . . . ?
C67 Fe5 C78 Fe4 173.5(4) . . . . ?
C73 Fe5 C78 Fe1 116.5(6) . . . . ?
C73 Fe5 C78 Fe3 32.7(7) . . . . ?
C73 Fe5 C78 Fe4 -50.4(7) . . . . ?
C77 Fe5 C78 Fe1 -124.4(4) . . . . ?
C77 Fe5 C78 Fe3 151.9(4) . . . . ?
C77 Fe5 C78 Fe4 68.7(5) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.500 0.500 0.500 60.0 1.1 ?
2 0.500 0.000 0.000 24.2 0.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.930
_oxdiff_exptl_absorpt_empirical_full_min 0.390
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_compound4
_database_code_depnum_ccdc_archive 'CCDC 2267259'
loop_
_audit_author_name
_audit_author_address
'Vincent M. Lynch'
;University of Texas at Austin
United States of America
;
_audit_update_record             
;
2023-06-06 deposited with the CCDC.	2024-06-03 downloaded from the CCDC.
;
_audit_creation_date             2023-01-16
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        '[NEt4][Fe5(mu5-C)(CO)13(PPh3)]'
_chemical_formula_moiety         'C32 H16 Fe5 O13 P, C8 H20 N'
_chemical_formula_sum            'C40 H36 Fe5 N O13 P'
_chemical_formula_weight         1048.92
_chemical_melting_point          ?
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'
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'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   17.1733(3)
_cell_length_b                   12.1213(2)
_cell_length_c                   20.6329(3)
_cell_angle_alpha                90
_cell_angle_beta                 103.2791(16)
_cell_angle_gamma                90
_cell_volume                     4180.17(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    40338
_cell_measurement_temperature    100.0(5)
_cell_measurement_theta_max      75.958
_cell_measurement_theta_min      2.637
_shelx_estimated_absorpt_T_max   0.502
_shelx_estimated_absorpt_T_min   0.090
_exptl_absorpt_coefficient_mu    14.509
_exptl_absorpt_correction_T_max  0.968
_exptl_absorpt_correction_T_min  0.090
_exptl_absorpt_correction_type   'gaussian and multi-scan'
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.120a (Rigaku Oxford Diffraction, 2021)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark red'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.667
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2128
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-6 1 13 0.1070
3 7 -5 0.1185
5 5 -9 0.1266
3 -6 -9 0.0882
-2 -8 2 0.1105
11 0 -1 0.0320
-11 0 1 0.0230
-4 4 11 0.1286

_exptl_crystal_preparation       'reaction of Fe6^0 with PPh3'
_exptl_crystal_recrystallization_method 
'grown from vapor diffusion of diethylether into fluorobenzene'
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.055
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-5.7454 0.5798 12.7248 0.0304 0.0530 0.9981
3.2042 7.1567 -4.7294 -0.4133 -0.8674 -0.2772
4.8765 5.3700 -8.9452 -0.3364 -0.7016 -0.6282
3.0750 -5.9559 -8.5970 0.2829 0.6040 -0.7451
-1.9455 -7.7003 1.8097 0.4287 0.9024 0.0430
10.9921 -0.3665 -0.8941 -0.8796 0.3115 -0.3595
-10.9921 0.3665 0.8941 0.8796 -0.3115 0.3595
-4.0117 3.9988 11.0030 -0.2022 -0.3446 0.8955

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0709
_diffrn_reflns_av_unetI/netI     0.0279
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            63765
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.490
_diffrn_reflns_theta_min         2.644
_diffrn_ambient_temperature      100.0(5)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -119.00 -50.00   0.50    4.00    --  -48.29-160.00-124.00  138
  2  ω    -91.00  -8.00   0.50    4.00    --  -48.29 118.00 113.00  166
  3  ω     31.00 118.00   0.50    4.00    --   48.29-160.00-124.00  174
  4  ω      8.00  91.00   0.50    4.00    --   48.29-118.00  27.00  166
  5  ω     50.00 120.00   0.50    4.00    --   48.29 160.00 -94.00  140
  6  ω   -109.00 -32.00   0.50   16.00    -- -104.52 118.00 113.00  154
  7  ω   -135.00 -32.00   0.50   16.00    -- -104.52 160.00 -94.00  206
  8  ω   -177.00 -78.00   0.50   16.00    -- -104.52-118.00  27.00  198
  9  ω   -158.00 -50.00   0.50   16.00    -- -104.52-160.00-124.00  216
 10  ω     32.00 110.00   0.50   16.00    --  104.52-118.00  27.00  156
 11  ω     78.00 177.00   0.50   16.00    --  104.52 118.00 113.00  198
 12  ω     50.00 158.00   0.50   16.00    --  104.52 160.00 -94.00  216
 13  ω   -119.00 -82.00   0.50    4.00    --  -48.29 -57.00 -60.00   74
 14  ω   -119.00 -87.00   0.50    4.00    --  -48.29-125.00-120.00   64
 15  ω   -119.00 -82.00   0.50    4.00    --  -48.29 -57.00  30.00   74
 16  ω   -119.00 -82.00   0.50    4.00    --  -48.29 -57.00-120.00   74
 17  ω   -119.00 -82.00   0.50    4.00    --  -48.29 -57.00 -90.00   74
 18  ω     82.00 120.00   0.50    4.00    --   48.29  57.00 120.00   76
 19  ω    -75.00 -32.00   0.50   16.00    -- -104.52  61.00 120.00   86
 20  ω   -177.00 -91.00   0.50   16.00    -- -104.52 -61.00 -60.00  172
 21  ω     94.00 177.00   0.50   16.00    --  104.52  45.00 -90.00  166
 22  ω     32.00 105.00   0.50   16.00    --  104.52 -95.00  60.00  146
 23  ω     94.00 178.00   0.50   16.00    --  104.52  15.00 -60.00  168
 24  ω     32.00 105.00   0.50   16.00    --  104.52 -95.00  30.00  146
 25  ω     32.00  69.00   0.50   16.00    --  104.52 -61.00 -60.00   74
 26  ω     32.00 105.00   0.50   16.00    --  104.52 -95.00-150.00  146
 27  ω     32.00  69.00   0.50   16.00    --  104.52 -61.00 -90.00   74
 28  ω     32.00  69.00   0.50   16.00    --  104.52 -61.00-180.00   74
 29  ω     38.00 121.00   0.50    4.00    --   48.29  38.00   0.00  166
 30  ω     38.00 121.00   0.50    4.00    --   48.29  38.00-180.00  166
 31  ω     38.00 107.00   0.50    4.00    --   48.29  38.00 -90.00  138
 32  ω     38.00 121.00   0.50    4.00    --   48.29  38.00  90.00  166
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at home/near, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0841739000
_diffrn_orient_matrix_UB_12      -0.0423285000
_diffrn_orient_matrix_UB_13      -0.0336879000
_diffrn_orient_matrix_UB_21      0.0261144000
_diffrn_orient_matrix_UB_22      -0.1187681000
_diffrn_orient_matrix_UB_23      0.0213658000
_diffrn_orient_matrix_UB_31      -0.0268210000
_diffrn_orient_matrix_UB_32      0.0166038000
_diffrn_orient_matrix_UB_33      0.0655736000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7910
_reflns_number_total             8562
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.841
_refine_diff_density_min         -0.941
_refine_diff_density_rms         0.105
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.137
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     549
_refine_ls_number_reflns         8562
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0484
_refine_ls_R_factor_gt           0.0459
_refine_ls_restrained_S_all      1.136
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0947P)²+2.0813P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1375
_refine_ls_wR_factor_ref         0.1401
_refine_special_details          
;
The hydrogen atom bridging Fe1 and Fe2 was observed in a difference electron density map 
and refined with an isotropic displacement parameter.
;
_olex2_refinement_description    
;
1. Uiso/Uaniso restraints and constraints
Uanis(C1) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
2.a Secondary CH2 refined with riding coordinates:
 C33(H33A,H33B), C35(H35A,H35B), C37(H37A,H37B), C39(H39A,H39B)
2.b Aromatic/amide H refined with riding coordinates:
 C16(H16), C17(H17), C18(H18), C19(H19), C20(H20), C22(H22), C23(H23),
 C24(H24), C25(H25), C26(H26), C28(H28), C29(H29), C30(H30), C31(H31), C32(H32)
2.c Idealised Me refined as rotating group:
 C34(H34A,H34B,H34C), C36(H36A,H36B,H36C), C38(H38A,H38B,H38C), C40(H40A,H40B,
 H40C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
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 0.22116(2) 0.17428(4) 0.69029(2) 0.02240(12) Uani 1 1 d . . . . .
H H 0.250(3) 0.175(4) 0.610(2) 0.055(13) Uiso 1 1 d . . . . .
Fe2 Fe 0.34652(3) 0.24219(4) 0.64185(2) 0.02282(12) Uani 1 1 d . . . . .
Fe3 Fe 0.42376(3) 0.28893(4) 0.75990(2) 0.02392(12) Uani 1 1 d . . . . .
Fe4 Fe 0.30501(3) 0.23248(4) 0.80952(2) 0.02327(12) Uani 1 1 d . . . . .
Fe5 Fe 0.36251(3) 0.09310(4) 0.73728(2) 0.02207(12) Uani 1 1 d . . . . .
P1 P 0.11999(4) 0.27971(6) 0.63822(4) 0.02376(16) Uani 1 1 d . . . . .
O1 O 0.16254(16) -0.0347(2) 0.62666(13) 0.0424(6) Uani 1 1 d . . . . .
O2 O 0.34557(19) 0.1437(2) 0.51100(13) 0.0490(7) Uani 1 1 d . . . . .
O3 O 0.32276(14) 0.46004(19) 0.58069(12) 0.0348(5) Uani 1 1 d . . . . .
O4 O 0.51762(14) 0.2784(2) 0.65309(13) 0.0400(6) Uani 1 1 d . . . . .
O5 O 0.59646(13) 0.2557(2) 0.81423(13) 0.0374(5) Uani 1 1 d . . . . .
O6 O 0.41000(14) 0.52907(19) 0.76739(13) 0.0368(5) Uani 1 1 d . . . . .
O7 O 0.44815(14) 0.3049(2) 0.90783(11) 0.0365(5) Uani 1 1 d . . . . .
O8 O 0.29848(17) 0.0901(2) 0.92286(13) 0.0467(6) Uani 1 1 d . . . . .
O9 O 0.22120(16) 0.4256(2) 0.84427(13) 0.0421(6) Uani 1 1 d . . . . .
O10 O 0.13631(13) 0.1207(2) 0.79418(11) 0.0358(5) Uani 1 1 d . . . . .
O11 O 0.27660(16) -0.0979(2) 0.77336(14) 0.0418(6) Uani 1 1 d . . . . .
O12 O 0.49882(14) 0.0414(2) 0.84765(11) 0.0359(5) Uani 1 1 d . . . . .
O13 O 0.41890(15) -0.0205(2) 0.63085(11) 0.0357(5) Uani 1 1 d . . . . .
C1 C 0.31751(17) 0.2470(2) 0.72289(14) 0.0223(6) Uani 1 1 d . U . . .
C2 C 0.18331(19) 0.0491(3) 0.65096(15) 0.0305(6) Uani 1 1 d . . . . .
C3 C 0.3488(2) 0.1805(3) 0.56271(17) 0.0362(7) Uani 1 1 d . . . . .
C4 C 0.32905(18) 0.3748(3) 0.60452(15) 0.0286(6) Uani 1 1 d . . . . .
C5 C 0.4579(2) 0.2715(3) 0.67024(16) 0.0311(6) Uani 1 1 d . . . . .
C6 C 0.5304(2) 0.2693(3) 0.79442(16) 0.0315(7) Uani 1 1 d . . . . .
C7 C 0.41939(18) 0.4354(3) 0.76364(16) 0.0302(6) Uani 1 1 d . . . . .
C8 C 0.40852(19) 0.2840(3) 0.85574(15) 0.0273(6) Uani 1 1 d . . . . .
C9 C 0.30096(19) 0.1447(3) 0.87831(15) 0.0305(6) Uani 1 1 d . . . . .
C10 C 0.25432(19) 0.3495(3) 0.83170(15) 0.0296(6) Uani 1 1 d . . . . .
C11 C 0.18002(18) 0.1507(3) 0.76297(16) 0.0293(6) Uani 1 1 d . . . . .
C12 C 0.30810(18) -0.0217(3) 0.75809(15) 0.0293(6) Uani 1 1 d . . . . .
C13 C 0.44781(18) 0.0670(3) 0.80328(15) 0.0278(6) Uani 1 1 d . . . . .
C14 C 0.39588(18) 0.0298(3) 0.67007(15) 0.0289(6) Uani 1 1 d . . . . .
C15 C 0.02908(18) 0.2683(3) 0.67006(15) 0.0300(6) Uani 1 1 d . . . . .
C16 C -0.0019(2) 0.1639(3) 0.67833(16) 0.0341(7) Uani 1 1 d . . . . .
H16 H 0.023026 0.100116 0.665523 0.041 Uiso 1 1 calc R U . . .
C17 C -0.0690(2) 0.1522(4) 0.70515(19) 0.0434(9) Uani 1 1 d . . . . .
H17 H -0.090187 0.080999 0.709747 0.052 Uiso 1 1 calc R U . . .
C18 C -0.1047(2) 0.2452(4) 0.72513(19) 0.0456(9) Uani 1 1 d . . . . .
H18 H -0.150431 0.237561 0.743332 0.055 Uiso 1 1 calc R U . . .
C19 C -0.0739(2) 0.3480(4) 0.71858(18) 0.0422(8) Uani 1 1 d . . . . .
H19 H -0.098209 0.411247 0.732659 0.051 Uiso 1 1 calc R U . . .
C20 C -0.0071(2) 0.3604(3) 0.69142(16) 0.0348(7) Uani 1 1 d . . . . .
H20 H 0.013881 0.431933 0.687417 0.042 Uiso 1 1 calc R U . . .
C21 C 0.08921(18) 0.2440(2) 0.54939(15) 0.0260(6) Uani 1 1 d . . . . .
C22 C 0.02958(19) 0.1671(3) 0.52469(16) 0.0320(7) Uani 1 1 d . . . . .
H22 H -0.001201 0.137157 0.553271 0.038 Uiso 1 1 calc R U . . .
C23 C 0.0146(2) 0.1337(3) 0.45807(17) 0.0375(7) Uani 1 1 d . . . . .
H23 H -0.025783 0.080533 0.441855 0.045 Uiso 1 1 calc R U . . .
C24 C 0.0580(2) 0.1773(3) 0.41599(17) 0.0398(8) Uani 1 1 d . . . . .
H24 H 0.047585 0.154648 0.370746 0.048 Uiso 1 1 calc R U . . .
C25 C 0.1168(2) 0.2545(3) 0.43991(18) 0.0404(8) Uani 1 1 d . . . . .
H25 H 0.146596 0.285226 0.410785 0.048 Uiso 1 1 calc R U . . .
C26 C 0.1328(2) 0.2872(3) 0.50572(16) 0.0338(7) Uani 1 1 d . . . . .
H26 H 0.173829 0.339660 0.521529 0.041 Uiso 1 1 calc R U . . .
C27 C 0.13459(18) 0.4285(3) 0.63445(15) 0.0261(6) Uani 1 1 d . . . . .
C28 C 0.20034(19) 0.4793(3) 0.67507(15) 0.0293(6) Uani 1 1 d . . . . .
H28 H 0.238367 0.436703 0.705678 0.035 Uiso 1 1 calc R U . . .
C29 C 0.2106(2) 0.5936(3) 0.67089(17) 0.0343(7) Uani 1 1 d . . . . .
H29 H 0.256310 0.628132 0.698004 0.041 Uiso 1 1 calc R U . . .
C30 C 0.1544(2) 0.6564(3) 0.62737(17) 0.0366(7) Uani 1 1 d . . . . .
H30 H 0.161211 0.733944 0.625176 0.044 Uiso 1 1 calc R U . . .
C31 C 0.0881(2) 0.6061(3) 0.58702(17) 0.0356(7) Uani 1 1 d . . . . .
H31 H 0.049514 0.649483 0.557406 0.043 Uiso 1 1 calc R U . . .
C32 C 0.0780(2) 0.4933(3) 0.58975(16) 0.0321(6) Uani 1 1 d . . . . .
H32 H 0.033001 0.459079 0.561509 0.039 Uiso 1 1 calc R U . . .
N1 N 0.68895(16) 0.2322(2) 0.53219(12) 0.0290(5) Uani 1 1 d . . . . .
C33 C 0.6513(2) 0.1658(3) 0.58024(16) 0.0336(7) Uani 1 1 d . . . . .
H33A H 0.693443 0.119631 0.608373 0.040 Uiso 1 1 calc R U . . .
H33B H 0.632066 0.217964 0.610002 0.040 Uiso 1 1 calc R U . . .
C34 C 0.5821(2) 0.0913(3) 0.54748(19) 0.0429(8) Uani 1 1 d . . . . .
H34A H 0.599903 0.040117 0.517069 0.064 Uiso 1 1 calc R U . . .
H34B H 0.537990 0.136462 0.522460 0.064 Uiso 1 1 calc R U . . .
H34C H 0.563851 0.049405 0.581823 0.064 Uiso 1 1 calc R U . . .
C35 C 0.62586(19) 0.2965(3) 0.48301(15) 0.0320(7) Uani 1 1 d . . . . .
H35A H 0.653048 0.341678 0.454855 0.038 Uiso 1 1 calc R U . . .
H35B H 0.590903 0.243271 0.453451 0.038 Uiso 1 1 calc R U . . .
C36 C 0.5739(2) 0.3714(3) 0.51351(18) 0.0391(8) Uani 1 1 d . . . . .
H36A H 0.533591 0.406409 0.478082 0.059 Uiso 1 1 calc R U . . .
H36B H 0.607108 0.428368 0.540125 0.059 Uiso 1 1 calc R U . . .
H36C H 0.547100 0.328080 0.542135 0.059 Uiso 1 1 calc R U . . .
C37 C 0.7286(2) 0.1573(3) 0.49081(17) 0.0370(7) Uani 1 1 d . . . . .
H37A H 0.748642 0.203272 0.458430 0.044 Uiso 1 1 calc R U . . .
H37B H 0.687559 0.106967 0.465074 0.044 Uiso 1 1 calc R U . . .
C38 C 0.7974(3) 0.0885(4) 0.5294(2) 0.0503(10) Uani 1 1 d . . . . .
H38A H 0.821031 0.046289 0.498268 0.075 Uiso 1 1 calc R U . . .
H38B H 0.777533 0.037586 0.558858 0.075 Uiso 1 1 calc R U . . .
H38C H 0.837989 0.137041 0.556143 0.075 Uiso 1 1 calc R U . . .
C39 C 0.7491(2) 0.3090(3) 0.57582(16) 0.0366(7) Uani 1 1 d . . . . .
H39A H 0.719461 0.361604 0.597916 0.044 Uiso 1 1 calc R U . . .
H39B H 0.783960 0.264505 0.611141 0.044 Uiso 1 1 calc R U . . .
C40 C 0.8020(2) 0.3746(4) 0.53997(19) 0.0443(8) Uani 1 1 d . . . . .
H40A H 0.768471 0.414375 0.502382 0.066 Uiso 1 1 calc R U . . .
H40B H 0.837718 0.324191 0.523508 0.066 Uiso 1 1 calc R U . . .
H40C H 0.833996 0.427595 0.570927 0.066 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 H 1.82(5) . ?
Fe1 Fe2 2.7018(6) . ?
Fe1 Fe4 2.6450(6) . ?
Fe1 Fe5 2.5923(6) . ?
Fe1 P1 2.2245(8) . ?
Fe1 C1 1.859(3) . ?
Fe1 C2 1.772(3) . ?
Fe1 C11 1.821(3) . ?
Fe2 H 1.83(5) . ?
Fe2 Fe3 2.5552(6) . ?
Fe2 Fe5 2.6400(6) . ?
Fe2 C1 1.852(3) . ?
Fe2 C3 1.805(4) . ?
Fe2 C4 1.778(3) . ?
Fe2 C5 1.900(3) . ?
Fe3 Fe4 2.5757(6) . ?
Fe3 Fe5 2.5949(6) . ?
Fe3 C1 1.879(3) . ?
Fe3 C5 2.076(3) . ?
Fe3 C6 1.822(3) . ?
Fe3 C7 1.779(3) . ?
Fe3 C8 2.054(3) . ?
Fe4 Fe5 2.5937(6) . ?
Fe4 C1 1.857(3) . ?
Fe4 C8 1.918(3) . ?
Fe4 C9 1.788(3) . ?
Fe4 C10 1.778(3) . ?
Fe4 C11 2.359(3) . ?
Fe5 C1 2.015(3) . ?
Fe5 C12 1.783(3) . ?
Fe5 C13 1.784(3) . ?
Fe5 C14 1.790(3) . ?
P1 C15 1.833(3) . ?
P1 C21 1.839(3) . ?
P1 C27 1.825(3) . ?
O1 C2 1.152(4) . ?
O2 C3 1.146(4) . ?
O3 C4 1.139(4) . ?
O4 C5 1.163(4) . ?
O5 C6 1.126(4) . ?
O6 C7 1.152(4) . ?
O7 C8 1.160(4) . ?
O8 C9 1.141(4) . ?
O9 C10 1.144(4) . ?
O10 C11 1.155(4) . ?
O11 C12 1.150(4) . ?
O12 C13 1.154(4) . ?
O13 C14 1.153(4) . ?
C15 C16 1.399(5) . ?
C15 C20 1.397(5) . ?
C16 H16 0.9500 . ?
C16 C17 1.395(5) . ?
C17 H17 0.9500 . ?
C17 C18 1.390(6) . ?
C18 H18 0.9500 . ?
C18 C19 1.373(6) . ?
C19 H19 0.9500 . ?
C19 C20 1.395(5) . ?
C20 H20 0.9500 . ?
C21 C22 1.391(4) . ?
C21 C26 1.398(5) . ?
C22 H22 0.9500 . ?
C22 C23 1.399(5) . ?
C23 H23 0.9500 . ?
C23 C24 1.373(6) . ?
C24 H24 0.9500 . ?
C24 C25 1.382(5) . ?
C25 H25 0.9500 . ?
C25 C26 1.380(5) . ?
C26 H26 0.9500 . ?
C27 C28 1.386(4) . ?
C27 C32 1.414(4) . ?
C28 H28 0.9500 . ?
C28 C29 1.402(5) . ?
C29 H29 0.9500 . ?
C29 C30 1.386(5) . ?
C30 H30 0.9500 . ?
C30 C31 1.387(5) . ?
C31 H31 0.9500 . ?
C31 C32 1.382(5) . ?
C32 H32 0.9500 . ?
N1 C33 1.531(4) . ?
N1 C35 1.519(4) . ?
N1 C37 1.511(4) . ?
N1 C39 1.522(4) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.521(5) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.509(5) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38 1.514(5) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C40 1.521(5) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?

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
Fe2 Fe1 H 42.5(15) . . ?
Fe4 Fe1 H 129.7(15) . . ?
Fe4 Fe1 Fe2 87.301(18) . . ?
Fe5 Fe1 H 85.3(15) . . ?
Fe5 Fe1 Fe2 59.781(16) . . ?
Fe5 Fe1 Fe4 59.361(16) . . ?
P1 Fe1 H 84.4(15) . . ?
P1 Fe1 Fe2 104.28(3) . . ?
P1 Fe1 Fe4 119.60(3) . . ?
P1 Fe1 Fe5 163.56(3) . . ?
C1 Fe1 H 85.7(15) . . ?
C1 Fe1 Fe2 43.17(9) . . ?
C1 Fe1 Fe4 44.59(9) . . ?
C1 Fe1 Fe5 50.63(9) . . ?
C1 Fe1 P1 115.70(9) . . ?
C2 Fe1 H 74.6(16) . . ?
C2 Fe1 Fe2 109.33(10) . . ?
C2 Fe1 Fe4 135.92(10) . . ?
C2 Fe1 Fe5 93.43(10) . . ?
C2 Fe1 P1 96.14(11) . . ?
C2 Fe1 C1 140.73(13) . . ?
C2 Fe1 C11 94.14(15) . . ?
C11 Fe1 H 168.5(16) . . ?
C11 Fe1 Fe2 147.69(10) . . ?
C11 Fe1 Fe4 60.47(10) . . ?
C11 Fe1 Fe5 98.03(10) . . ?
C11 Fe1 P1 94.59(10) . . ?
C11 Fe1 C1 104.94(13) . . ?
Fe1 Fe2 H 42.2(15) . . ?
Fe3 Fe2 Fe1 89.899(19) . . ?
Fe3 Fe2 H 131.8(15) . . ?
Fe3 Fe2 Fe5 59.904(17) . . ?
Fe5 Fe2 Fe1 58.048(16) . . ?
Fe5 Fe2 H 83.7(15) . . ?
C1 Fe2 Fe1 43.39(9) . . ?
C1 Fe2 H 85.6(15) . . ?
C1 Fe2 Fe3 47.21(9) . . ?
C1 Fe2 Fe5 49.60(9) . . ?
C1 Fe2 C5 100.14(13) . . ?
C3 Fe2 Fe1 113.15(12) . . ?
C3 Fe2 H 72.6(15) . . ?
C3 Fe2 Fe3 147.14(11) . . ?
C3 Fe2 Fe5 111.77(11) . . ?
C3 Fe2 C1 153.67(15) . . ?
C3 Fe2 C5 97.30(15) . . ?
C4 Fe2 Fe1 111.48(10) . . ?
C4 Fe2 H 101.5(15) . . ?
C4 Fe2 Fe3 102.21(10) . . ?
C4 Fe2 Fe5 156.97(10) . . ?
C4 Fe2 C1 107.99(13) . . ?
C4 Fe2 C3 91.11(15) . . ?
C4 Fe2 C5 91.27(14) . . ?
C5 Fe2 Fe1 140.70(10) . . ?
C5 Fe2 H 163.7(15) . . ?
C5 Fe2 Fe3 53.09(10) . . ?
C5 Fe2 Fe5 88.47(10) . . ?
Fe2 Fe3 Fe4 92.00(2) . . ?
Fe2 Fe3 Fe5 61.669(17) . . ?
Fe4 Fe3 Fe5 60.215(17) . . ?
C1 Fe3 Fe2 46.33(9) . . ?
C1 Fe3 Fe4 46.06(9) . . ?
C1 Fe3 Fe5 50.51(9) . . ?
C1 Fe3 C5 93.25(13) . . ?
C1 Fe3 C8 93.26(12) . . ?
C5 Fe3 Fe2 47.06(9) . . ?
C5 Fe3 Fe4 137.61(10) . . ?
C5 Fe3 Fe5 86.12(10) . . ?
C6 Fe3 Fe2 126.78(10) . . ?
C6 Fe3 Fe4 128.80(11) . . ?
C6 Fe3 Fe5 106.28(11) . . ?
C6 Fe3 C1 156.75(14) . . ?
C6 Fe3 C5 82.58(14) . . ?
C6 Fe3 C8 87.64(14) . . ?
C7 Fe3 Fe2 104.16(10) . . ?
C7 Fe3 Fe4 101.70(10) . . ?
C7 Fe3 Fe5 154.31(10) . . ?
C7 Fe3 C1 103.92(13) . . ?
C7 Fe3 C5 99.40(14) . . ?
C7 Fe3 C6 99.33(14) . . ?
C7 Fe3 C8 88.37(13) . . ?
C8 Fe3 Fe2 139.30(9) . . ?
C8 Fe3 Fe4 47.32(9) . . ?
C8 Fe3 Fe5 90.60(9) . . ?
C8 Fe3 C5 168.36(13) . . ?
Fe3 Fe4 Fe1 90.735(19) . . ?
Fe3 Fe4 Fe5 60.260(17) . . ?
Fe5 Fe4 Fe1 59.308(16) . . ?
C1 Fe4 Fe1 44.66(9) . . ?
C1 Fe4 Fe3 46.77(9) . . ?
C1 Fe4 Fe5 50.60(9) . . ?
C1 Fe4 C8 98.55(13) . . ?
C1 Fe4 C11 86.77(12) . . ?
C8 Fe4 Fe1 142.51(9) . . ?
C8 Fe4 Fe3 51.92(9) . . ?
C8 Fe4 Fe5 93.78(9) . . ?
C8 Fe4 C11 172.61(12) . . ?
C9 Fe4 Fe1 117.86(11) . . ?
C9 Fe4 Fe3 130.71(11) . . ?
C9 Fe4 Fe5 99.07(11) . . ?
C9 Fe4 C1 148.73(14) . . ?
C9 Fe4 C8 89.98(14) . . ?
C9 Fe4 C11 82.85(13) . . ?
C10 Fe4 Fe1 104.95(10) . . ?
C10 Fe4 Fe3 111.69(11) . . ?
C10 Fe4 Fe5 160.22(10) . . ?
C10 Fe4 C1 110.09(13) . . ?
C10 Fe4 C8 93.73(14) . . ?
C10 Fe4 C9 99.20(15) . . ?
C10 Fe4 C11 89.21(13) . . ?
C11 Fe4 Fe1 42.20(8) . . ?
C11 Fe4 Fe3 132.78(8) . . ?
C11 Fe4 Fe5 85.61(8) . . ?
Fe1 Fe5 Fe2 62.171(17) . . ?
Fe1 Fe5 Fe3 91.50(2) . . ?
Fe1 Fe5 Fe4 61.331(17) . . ?
Fe3 Fe5 Fe2 58.426(17) . . ?
Fe4 Fe5 Fe2 89.690(19) . . ?
Fe4 Fe5 Fe3 59.525(17) . . ?
C1 Fe5 Fe1 45.50(8) . . ?
C1 Fe5 Fe2 44.41(8) . . ?
C1 Fe5 Fe3 46.00(8) . . ?
C1 Fe5 Fe4 45.40(8) . . ?
C12 Fe5 Fe1 83.62(10) . . ?
C12 Fe5 Fe2 138.03(10) . . ?
C12 Fe5 Fe3 152.13(10) . . ?
C12 Fe5 Fe4 94.61(10) . . ?
C12 Fe5 C1 123.64(13) . . ?
C12 Fe5 C13 93.52(14) . . ?
C12 Fe5 C14 97.50(14) . . ?
C13 Fe5 Fe1 152.48(10) . . ?
C13 Fe5 Fe2 128.11(10) . . ?
C13 Fe5 Fe3 78.31(10) . . ?
C13 Fe5 Fe4 91.79(10) . . ?
C13 Fe5 C1 119.77(13) . . ?
C13 Fe5 C14 99.34(13) . . ?
C14 Fe5 Fe1 108.17(10) . . ?
C14 Fe5 Fe2 73.31(10) . . ?
C14 Fe5 Fe3 110.05(10) . . ?
C14 Fe5 Fe4 162.97(10) . . ?
C14 Fe5 C1 117.57(13) . . ?
C15 P1 Fe1 114.75(10) . . ?
C15 P1 C21 105.43(14) . . ?
C21 P1 Fe1 111.08(10) . . ?
C27 P1 Fe1 119.25(10) . . ?
C27 P1 C15 103.08(14) . . ?
C27 P1 C21 101.61(14) . . ?
Fe1 C1 Fe3 167.34(17) . . ?
Fe1 C1 Fe5 83.88(11) . . ?
Fe2 C1 Fe1 93.44(13) . . ?
Fe2 C1 Fe3 86.45(12) . . ?
Fe2 C1 Fe4 168.67(17) . . ?
Fe2 C1 Fe5 85.99(11) . . ?
Fe3 C1 Fe5 83.49(11) . . ?
Fe4 C1 Fe1 90.75(12) . . ?
Fe4 C1 Fe3 87.17(12) . . ?
Fe4 C1 Fe5 83.99(11) . . ?
O1 C2 Fe1 176.4(3) . . ?
O2 C3 Fe2 175.8(3) . . ?
O3 C4 Fe2 175.8(3) . . ?
Fe2 C5 Fe3 79.85(12) . . ?
O4 C5 Fe2 144.6(3) . . ?
O4 C5 Fe3 135.5(3) . . ?
O5 C6 Fe3 178.2(3) . . ?
O6 C7 Fe3 173.9(3) . . ?
Fe4 C8 Fe3 80.76(11) . . ?
O7 C8 Fe3 135.1(3) . . ?
O7 C8 Fe4 144.2(3) . . ?
O8 C9 Fe4 178.9(3) . . ?
O9 C10 Fe4 178.2(3) . . ?
Fe1 C11 Fe4 77.33(11) . . ?
O10 C11 Fe1 159.0(3) . . ?
O10 C11 Fe4 123.6(2) . . ?
O11 C12 Fe5 176.5(3) . . ?
O12 C13 Fe5 173.3(3) . . ?
O13 C14 Fe5 173.0(3) . . ?
C16 C15 P1 119.4(3) . . ?
C20 C15 P1 122.0(3) . . ?
C20 C15 C16 118.4(3) . . ?
C15 C16 H16 119.6 . . ?
C17 C16 C15 120.8(3) . . ?
C17 C16 H16 119.6 . . ?
C16 C17 H17 120.1 . . ?
C18 C17 C16 119.7(4) . . ?
C18 C17 H17 120.1 . . ?
C17 C18 H18 120.0 . . ?
C19 C18 C17 120.1(3) . . ?
C19 C18 H18 120.0 . . ?
C18 C19 H19 119.7 . . ?
C18 C19 C20 120.5(4) . . ?
C20 C19 H19 119.7 . . ?
C15 C20 H20 119.8 . . ?
C19 C20 C15 120.5(4) . . ?
C19 C20 H20 119.8 . . ?
C22 C21 P1 122.8(2) . . ?
C22 C21 C26 118.2(3) . . ?
C26 C21 P1 118.7(2) . . ?
C21 C22 H22 119.8 . . ?
C21 C22 C23 120.5(3) . . ?
C23 C22 H22 119.8 . . ?
C22 C23 H23 119.8 . . ?
C24 C23 C22 120.4(3) . . ?
C24 C23 H23 119.8 . . ?
C23 C24 H24 120.2 . . ?
C23 C24 C25 119.5(3) . . ?
C25 C24 H24 120.2 . . ?
C24 C25 H25 119.7 . . ?
C26 C25 C24 120.6(3) . . ?
C26 C25 H25 119.7 . . ?
C21 C26 H26 119.6 . . ?
C25 C26 C21 120.8(3) . . ?
C25 C26 H26 119.6 . . ?
C28 C27 P1 120.9(2) . . ?
C28 C27 C32 119.4(3) . . ?
C32 C27 P1 119.7(2) . . ?
C27 C28 H28 120.1 . . ?
C27 C28 C29 119.9(3) . . ?
C29 C28 H28 120.1 . . ?
C28 C29 H29 119.9 . . ?
C30 C29 C28 120.3(3) . . ?
C30 C29 H29 119.9 . . ?
C29 C30 H30 119.9 . . ?
C29 C30 C31 120.1(3) . . ?
C31 C30 H30 119.9 . . ?
C30 C31 H31 119.9 . . ?
C32 C31 C30 120.2(3) . . ?
C32 C31 H31 119.9 . . ?
C27 C32 H32 119.9 . . ?
C31 C32 C27 120.2(3) . . ?
C31 C32 H32 119.9 . . ?
C35 N1 C33 111.1(2) . . ?
C35 N1 C39 111.4(3) . . ?
C37 N1 C33 111.3(3) . . ?
C37 N1 C35 106.0(2) . . ?
C37 N1 C39 111.6(3) . . ?
C39 N1 C33 105.6(2) . . ?
N1 C33 H33A 108.5 . . ?
N1 C33 H33B 108.5 . . ?
H33A C33 H33B 107.5 . . ?
C34 C33 N1 115.3(3) . . ?
C34 C33 H33A 108.5 . . ?
C34 C33 H33B 108.5 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
N1 C35 H35A 108.4 . . ?
N1 C35 H35B 108.4 . . ?
H35A C35 H35B 107.5 . . ?
C36 C35 N1 115.5(3) . . ?
C36 C35 H35A 108.4 . . ?
C36 C35 H35B 108.4 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N1 C37 H37A 108.4 . . ?
N1 C37 H37B 108.4 . . ?
N1 C37 C38 115.6(3) . . ?
H37A C37 H37B 107.4 . . ?
C38 C37 H37A 108.4 . . ?
C38 C37 H37B 108.4 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
N1 C39 H39A 108.4 . . ?
N1 C39 H39B 108.4 . . ?
H39A C39 H39B 107.4 . . ?
C40 C39 N1 115.6(3) . . ?
C40 C39 H39A 108.4 . . ?
C40 C39 H39B 108.4 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?

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 Fe2 C1 Fe3 167.32(17) . . . . ?
Fe1 Fe2 C1 Fe4 111.5(9) . . . . ?
Fe1 Fe2 C1 Fe5 83.61(11) . . . . ?
Fe1 Fe4 C1 Fe2 -111.7(9) . . . . ?
Fe1 Fe4 C1 Fe3 -167.51(16) . . . . ?
Fe1 Fe4 C1 Fe5 -83.76(11) . . . . ?
Fe1 P1 C15 C16 -50.1(3) . . . . ?
Fe1 P1 C15 C20 124.8(2) . . . . ?
Fe1 P1 C21 C22 91.8(3) . . . . ?
Fe1 P1 C21 C26 -81.5(3) . . . . ?
Fe1 P1 C27 C28 -14.3(3) . . . . ?
Fe1 P1 C27 C32 166.0(2) . . . . ?
Fe2 Fe1 C1 Fe3 -89.1(8) . . . . ?
Fe2 Fe1 C1 Fe4 -169.46(18) . . . . ?
Fe2 Fe1 C1 Fe5 -85.59(11) . . . . ?
Fe2 Fe1 C11 Fe4 4.5(2) . . . . ?
Fe2 Fe1 C11 O10 -170.4(7) . . . . ?
Fe2 Fe3 C1 Fe1 89.9(8) . . . . ?
Fe2 Fe3 C1 Fe4 170.63(16) . . . . ?
Fe2 Fe3 C1 Fe5 86.36(10) . . . . ?
Fe3 Fe2 C1 Fe1 -167.32(17) . . . . ?
Fe3 Fe2 C1 Fe4 -55.9(9) . . . . ?
Fe3 Fe2 C1 Fe5 -83.71(10) . . . . ?
Fe3 Fe4 C1 Fe1 167.51(17) . . . . ?
Fe3 Fe4 C1 Fe2 55.8(8) . . . . ?
Fe3 Fe4 C1 Fe5 83.75(10) . . . . ?
Fe4 Fe1 C1 Fe2 169.46(18) . . . . ?
Fe4 Fe1 C1 Fe3 80.4(8) . . . . ?
Fe4 Fe1 C1 Fe5 83.88(11) . . . . ?
Fe4 Fe1 C11 O10 -175.0(8) . . . . ?
Fe4 Fe3 C1 Fe1 -80.8(8) . . . . ?
Fe4 Fe3 C1 Fe2 -170.63(16) . . . . ?
Fe4 Fe3 C1 Fe5 -84.27(10) . . . . ?
Fe5 Fe1 C1 Fe2 85.59(11) . . . . ?
Fe5 Fe1 C1 Fe3 -3.5(7) . . . . ?
Fe5 Fe1 C1 Fe4 -83.88(11) . . . . ?
Fe5 Fe1 C11 Fe4 47.83(7) . . . . ?
Fe5 Fe1 C11 O10 -127.1(8) . . . . ?
Fe5 Fe2 C1 Fe1 -83.61(11) . . . . ?
Fe5 Fe2 C1 Fe3 83.71(10) . . . . ?
Fe5 Fe2 C1 Fe4 27.9(8) . . . . ?
Fe5 Fe3 C1 Fe1 3.5(7) . . . . ?
Fe5 Fe3 C1 Fe2 -86.36(10) . . . . ?
Fe5 Fe3 C1 Fe4 84.27(10) . . . . ?
Fe5 Fe4 C1 Fe1 83.76(11) . . . . ?
Fe5 Fe4 C1 Fe2 -28.0(8) . . . . ?
Fe5 Fe4 C1 Fe3 -83.75(10) . . . . ?
P1 Fe1 C1 Fe2 -83.52(11) . . . . ?
P1 Fe1 C1 Fe3 -172.6(7) . . . . ?
P1 Fe1 C1 Fe4 107.02(9) . . . . ?
P1 Fe1 C1 Fe5 -169.11(4) . . . . ?
P1 Fe1 C11 Fe4 -121.60(6) . . . . ?
P1 Fe1 C11 O10 63.4(8) . . . . ?
P1 C15 C16 C17 177.2(3) . . . . ?
P1 C15 C20 C19 -176.7(3) . . . . ?
P1 C21 C22 C23 -172.8(3) . . . . ?
P1 C21 C26 C25 173.8(3) . . . . ?
P1 C27 C28 C29 179.5(2) . . . . ?
P1 C27 C32 C31 179.3(2) . . . . ?
C1 Fe1 C11 Fe4 -3.46(12) . . . . ?
C1 Fe1 C11 O10 -178.4(8) . . . . ?
C2 Fe1 C1 Fe2 57.4(2) . . . . ?
C2 Fe1 C1 Fe3 -31.7(9) . . . . ?
C2 Fe1 C1 Fe4 -112.08(19) . . . . ?
C2 Fe1 C1 Fe5 -28.2(2) . . . . ?
C2 Fe1 C11 Fe4 141.88(12) . . . . ?
C2 Fe1 C11 O10 -33.1(8) . . . . ?
C3 Fe2 C1 Fe1 -32.1(4) . . . . ?
C3 Fe2 C1 Fe3 135.3(3) . . . . ?
C3 Fe2 C1 Fe4 79.4(10) . . . . ?
C3 Fe2 C1 Fe5 51.6(3) . . . . ?
C4 Fe2 C1 Fe1 102.53(14) . . . . ?
C4 Fe2 C1 Fe3 -90.15(13) . . . . ?
C4 Fe2 C1 Fe4 -146.0(9) . . . . ?
C4 Fe2 C1 Fe5 -173.86(11) . . . . ?
C5 Fe2 C1 Fe1 -162.78(13) . . . . ?
C5 Fe2 C1 Fe3 4.54(14) . . . . ?
C5 Fe2 C1 Fe4 -51.3(9) . . . . ?
C5 Fe2 C1 Fe5 -79.17(13) . . . . ?
C5 Fe3 C1 Fe1 85.8(8) . . . . ?
C5 Fe3 C1 Fe2 -4.10(12) . . . . ?
C5 Fe3 C1 Fe4 166.54(12) . . . . ?
C5 Fe3 C1 Fe5 82.26(12) . . . . ?
C6 Fe3 C1 Fe1 7.0(10) . . . . ?
C6 Fe3 C1 Fe2 -82.8(4) . . . . ?
C6 Fe3 C1 Fe4 87.8(3) . . . . ?
C6 Fe3 C1 Fe5 3.5(4) . . . . ?
C7 Fe3 C1 Fe1 -173.7(8) . . . . ?
C7 Fe3 C1 Fe2 96.43(13) . . . . ?
C7 Fe3 C1 Fe4 -92.94(13) . . . . ?
C7 Fe3 C1 Fe5 -177.21(12) . . . . ?
C8 Fe3 C1 Fe1 -84.6(8) . . . . ?
C8 Fe3 C1 Fe2 -174.45(12) . . . . ?
C8 Fe3 C1 Fe4 -3.81(12) . . . . ?
C8 Fe3 C1 Fe5 -88.09(11) . . . . ?
C8 Fe4 C1 Fe1 171.63(12) . . . . ?
C8 Fe4 C1 Fe2 59.9(9) . . . . ?
C8 Fe4 C1 Fe3 4.12(13) . . . . ?
C8 Fe4 C1 Fe5 87.87(12) . . . . ?
C9 Fe4 C1 Fe1 67.3(3) . . . . ?
C9 Fe4 C1 Fe2 -44.4(10) . . . . ?
C9 Fe4 C1 Fe3 -100.2(3) . . . . ?
C9 Fe4 C1 Fe5 -16.4(3) . . . . ?
C10 Fe4 C1 Fe1 -91.18(14) . . . . ?
C10 Fe4 C1 Fe2 157.1(9) . . . . ?
C10 Fe4 C1 Fe3 101.31(14) . . . . ?
C10 Fe4 C1 Fe5 -174.94(12) . . . . ?
C11 Fe1 C1 Fe2 173.76(13) . . . . ?
C11 Fe1 C1 Fe3 84.7(8) . . . . ?
C11 Fe1 C1 Fe4 4.29(15) . . . . ?
C11 Fe1 C1 Fe5 88.17(13) . . . . ?
C11 Fe4 C1 Fe1 -3.20(11) . . . . ?
C11 Fe4 C1 Fe2 -114.9(9) . . . . ?
C11 Fe4 C1 Fe3 -170.71(12) . . . . ?
C11 Fe4 C1 Fe5 -86.97(11) . . . . ?
C15 P1 C21 C22 -33.1(3) . . . . ?
C15 P1 C21 C26 153.6(3) . . . . ?
C15 P1 C27 C28 114.2(2) . . . . ?
C15 P1 C27 C32 -65.5(3) . . . . ?
C15 C16 C17 C18 -1.2(5) . . . . ?
C16 C15 C20 C19 -1.7(5) . . . . ?
C16 C17 C18 C19 -0.1(6) . . . . ?
C17 C18 C19 C20 0.5(6) . . . . ?
C18 C19 C20 C15 0.4(5) . . . . ?
C20 C15 C16 C17 2.2(5) . . . . ?
C21 P1 C15 C16 72.5(3) . . . . ?
C21 P1 C15 C20 -112.7(3) . . . . ?
C21 P1 C27 C28 -136.7(2) . . . . ?
C21 P1 C27 C32 43.6(3) . . . . ?
C21 C22 C23 C24 -0.8(5) . . . . ?
C22 C21 C26 C25 0.1(5) . . . . ?
C22 C23 C24 C25 0.2(5) . . . . ?
C23 C24 C25 C26 0.6(6) . . . . ?
C24 C25 C26 C21 -0.7(6) . . . . ?
C26 C21 C22 C23 0.6(5) . . . . ?
C27 P1 C15 C16 178.7(3) . . . . ?
C27 P1 C15 C20 -6.5(3) . . . . ?
C27 P1 C21 C22 -140.3(3) . . . . ?
C27 P1 C21 C26 46.3(3) . . . . ?
C27 C28 C29 C30 1.4(5) . . . . ?
C28 C27 C32 C31 -0.4(5) . . . . ?
C28 C29 C30 C31 -0.9(5) . . . . ?
C29 C30 C31 C32 -0.3(5) . . . . ?
C30 C31 C32 C27 1.0(5) . . . . ?
C32 C27 C28 C29 -0.8(4) . . . . ?
C33 N1 C35 C36 54.7(4) . . . . ?
C33 N1 C37 C38 -62.1(4) . . . . ?
C33 N1 C39 C40 172.9(3) . . . . ?
C35 N1 C33 C34 52.7(4) . . . . ?
C35 N1 C37 C38 177.0(3) . . . . ?
C35 N1 C39 C40 -66.4(4) . . . . ?
C37 N1 C33 C34 -65.1(4) . . . . ?
C37 N1 C35 C36 175.7(3) . . . . ?
C37 N1 C39 C40 51.9(4) . . . . ?
C39 N1 C33 C34 173.6(3) . . . . ?
C39 N1 C35 C36 -62.7(4) . . . . ?
C39 N1 C37 C38 55.6(4) . . . . ?

_olex2_exptl_crystal_mounting_method mounted
_olex2_submission_special_instructions 'No special instructions were received'
