# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 869450'
_audit_update_record             
;
2016-12-08 deposited with the CCDC.
2017-01-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C52 H52 B4 Fe2 O8, (C H Cl3)2'
_chemical_formula_sum            'C54 H54 B4 Cl6 Fe2 O8'
_chemical_melting_point          ?

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_diffrn_ambient_temperature      171(2)
_chemical_formula_weight         1198.61

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.5229(6)
_cell_length_b                   14.4999(8)
_cell_length_c                   18.9095(11)
_cell_angle_alpha                65.3670(10)
_cell_angle_beta                 70.676(2)
_cell_angle_gamma                83.183(2)
_cell_volume                     2709.4(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    171(2)
_cell_measurement_reflns_used    27014
_cell_measurement_theta_min      3.092
_cell_measurement_theta_max      27.454
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.469
_exptl_crystal_F_000             1232
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.118
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.885
_shelx_estimated_absorpt_T_min   0.903
_shelx_estimated_absorpt_T_max   0.917
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9028
_exptl_absorpt_correction_T_max  0.9167
_exptl_absorpt_process_details   'Absorption was corrected by ABSCOR'
_exptl_absorpt_special_details   ?
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_source                   'rotating anode X-ray tube'
_diffrn_source_type              'Rigaku ultraX18'
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID IP Area Detector System'
_diffrn_measurement_method       'ω scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            27014
_diffrn_reflns_av_unetI/netI     0.0620
_diffrn_reflns_av_R_equivalents  0.0457
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         3.092
_diffrn_reflns_theta_max         27.454
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             12297
_reflns_number_gt                9038
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'PROCESS-AUTO (Rigaku, 1998)'
_computing_cell_refinement       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_reduction        'PROCESS-AUTO (Rigaku, 1998)'
_computing_structure_solution    'SIR-2004 (Burla, 2005)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Mercury 3.9 (CCDC, 2016)'
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0967P)²+1.7931P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         12297
_refine_ls_number_parameters     732
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0839
_refine_ls_R_factor_gt           0.0629
_refine_ls_wR_factor_ref         0.1800
_refine_ls_wR_factor_gt          0.1646
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_restrained_S_all      1.052
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.74883(4) 0.04384(3) 0.51213(3) 0.02845(13) Uani 1 1 d . . . . .
Fe2 Fe 1.09767(4) 0.24719(3) 0.09924(3) 0.02976(13) Uani 1 1 d . . . . .
Cl1 Cl 0.5402(2) 0.16982(15) 0.1428(2) 0.1619(12) Uani 1 1 d . . . . .
Cl2 Cl 0.76280(16) 0.27174(16) 0.02624(13) 0.1042(6) Uani 1 1 d . . . . .
Cl3 Cl 0.54498(14) 0.38522(11) 0.06064(9) 0.0818(4) Uani 1 1 d . . . . .
Cl4 Cl 1.16003(13) 0.38593(13) 0.32762(10) 0.0814(4) Uani 1 1 d . . . . .
Cl5 Cl 1.11816(15) 0.59891(12) 0.24815(13) 0.1058(6) Uani 1 1 d . . . . .
Cl6 Cl 1.27541(13) 0.49310(15) 0.15270(10) 0.0915(5) Uani 1 1 d . . . . .
O1 O 1.3366(2) 0.06825(17) 0.03558(14) 0.0321(5) Uani 1 1 d . . . . .
O2 O 1.1756(2) 0.05984(16) -0.00800(13) 0.0301(5) Uani 1 1 d . . . . .
O3 O 0.7450(2) -0.08134(17) 0.35409(14) 0.0329(5) Uani 1 1 d . . . . .
O4 O 0.9142(2) -0.13876(16) 0.39769(13) 0.0297(5) Uani 1 1 d . . . . .
O5 O 0.7170(2) 0.22936(17) 0.60674(13) 0.0322(5) Uani 1 1 d . . . . .
O6 O 0.5261(2) 0.23370(17) 0.59251(14) 0.0335(5) Uani 1 1 d . . . . .
O7 O 0.7611(2) 0.35272(17) 0.19618(14) 0.0352(5) Uani 1 1 d . . . . .
O8 O 0.9157(2) 0.42871(16) 0.20640(14) 0.0319(5) Uani 1 1 d . . . . .
C1 C 1.3357(3) -0.0352(2) 0.04324(18) 0.0287(6) Uani 1 1 d . . . . .
H1 H 1.408661 -0.047940 0.001947 0.034 Uiso 1 1 calc R U . . .
C2 C 1.2142(3) -0.0437(2) 0.02763(18) 0.0283(6) Uani 1 1 d . . . . .
H2 H 1.224554 -0.080764 -0.008269 0.034 Uiso 1 1 calc R U . . .
C3 C 1.1263(3) -0.0977(2) 0.11197(18) 0.0259(6) Uani 1 1 d . . . . .
C4 C 0.9990(3) -0.1067(2) 0.13316(18) 0.0267(6) Uani 1 1 d . . . . .
H3 H 0.959419 -0.087358 0.092416 0.032 Uiso 1 1 calc R U . . .
C5 C 0.9317(3) -0.1450(2) 0.21613(18) 0.0246(6) Uani 1 1 d . . . . .
C6 C 0.7925(3) -0.1604(2) 0.25479(18) 0.0276(6) Uani 1 1 d . . . . .
C7 C 0.7733(3) -0.1755(2) 0.34370(19) 0.0291(6) Uani 1 1 d . . . . .
H4 H 0.709275 -0.229258 0.383730 0.035 Uiso 1 1 calc R U . . .
C8 C 0.8999(3) -0.2029(2) 0.35946(18) 0.0268(6) Uani 1 1 d . . . . .
H5 H 0.903741 -0.276565 0.394550 0.032 Uiso 1 1 calc R U . . .
C9 C 0.9914(3) -0.1736(2) 0.27516(17) 0.0244(6) Uani 1 1 d . . . . .
C10 C 1.1197(3) -0.1674(2) 0.25422(18) 0.0263(6) Uani 1 1 d . . . . .
H6 H 1.159401 -0.188319 0.295058 0.032 Uiso 1 1 calc R U . . .
C11 C 1.1870(3) -0.1292(2) 0.17112(19) 0.0270(6) Uani 1 1 d . . . . .
C12 C 1.3257(3) -0.1134(2) 0.13112(18) 0.0290(6) Uani 1 1 d . . . . .
C13 C 0.7206(3) -0.0720(3) 0.2115(2) 0.0359(7) Uani 1 1 d . . . . .
H7 H 0.632249 -0.086383 0.239061 0.043 Uiso 1 1 calc R U . . .
H8 H 0.742769 -0.009980 0.213310 0.043 Uiso 1 1 calc R U . . .
H9 H 0.740598 -0.062742 0.154385 0.043 Uiso 1 1 calc R U . . .
C14 C 0.7546(3) -0.2592(3) 0.2550(2) 0.0411(8) Uani 1 1 d . . . . .
H10 H 0.801073 -0.315817 0.282832 0.049 Uiso 1 1 calc R U . . .
H11 H 0.666386 -0.272698 0.283712 0.049 Uiso 1 1 calc R U . . .
H12 H 0.772377 -0.251698 0.198415 0.049 Uiso 1 1 calc R U . . .
C15 C 1.3832(3) -0.2128(3) 0.1263(2) 0.0389(8) Uani 1 1 d . . . . .
H13 H 1.472443 -0.202860 0.100586 0.047 Uiso 1 1 calc R U . . .
H14 H 1.365466 -0.266547 0.181628 0.047 Uiso 1 1 calc R U . . .
H15 H 1.348356 -0.232305 0.093602 0.047 Uiso 1 1 calc R U . . .
C16 C 1.3888(3) -0.0771(3) 0.1749(2) 0.0386(8) Uani 1 1 d . . . . .
H16 H 1.477410 -0.068528 0.145974 0.046 Uiso 1 1 calc R U . . .
H17 H 1.354856 -0.012028 0.175444 0.046 Uiso 1 1 calc R U . . .
H18 H 1.374635 -0.127381 0.231285 0.046 Uiso 1 1 calc R U . . .
C17 C 0.8282(3) 0.0306(2) 0.40220(19) 0.0306(6) Uani 1 1 d . . . . .
C18 C 0.7426(3) 0.1118(3) 0.3942(2) 0.0367(7) Uani 1 1 d . . . . .
C19 C 0.7808(4) 0.1836(3) 0.4153(2) 0.0417(8) Uani 1 1 d . . . . .
C20 C 0.8901(4) 0.1483(3) 0.4362(2) 0.0402(8) Uani 1 1 d . . . . .
C21 C 0.9200(3) 0.0551(3) 0.4277(2) 0.0345(7) Uani 1 1 d . . . . .
C22 C 0.6414(3) 0.0653(2) 0.61471(18) 0.0325(7) Uani 1 1 d . . . . .
C23 C 0.7456(4) 0.0048(3) 0.6298(2) 0.0370(7) Uani 1 1 d . . . . .
C24 C 0.7403(4) -0.0840(3) 0.6169(2) 0.0442(9) Uani 1 1 d . . . . .
C25 C 0.6341(4) -0.0792(3) 0.5930(2) 0.0452(9) Uani 1 1 d . . . . .
C26 C 0.5724(3) 0.0120(3) 0.5919(2) 0.0387(8) Uani 1 1 d . . . . .
C27 C 0.6771(3) 0.3311(2) 0.59418(19) 0.0318(7) Uani 1 1 d . . . . .
H19 H 0.655609 0.342842 0.645494 0.038 Uiso 1 1 calc R U . . .
C28 C 0.5633(3) 0.3377(2) 0.5664(2) 0.0330(7) Uani 1 1 d . . . . .
H20 H 0.495781 0.377378 0.589125 0.040 Uiso 1 1 calc R U . . .
C29 C 0.6140(3) 0.3870(2) 0.47418(19) 0.0285(6) Uani 1 1 d . . . . .
C30 C 0.5586(3) 0.3881(2) 0.4189(2) 0.0324(7) Uani 1 1 d . . . . .
H21 H 0.476890 0.362913 0.436884 0.039 Uiso 1 1 calc R U . . .
C31 C 0.6271(3) 0.4273(2) 0.33613(19) 0.0294(6) Uani 1 1 d . . . . .
C32 C 0.5871(3) 0.4375(2) 0.2640(2) 0.0331(7) Uani 1 1 d . . . . .
C33 C 0.7125(3) 0.4494(2) 0.1968(2) 0.0334(7) Uani 1 1 d . . . . .
H22 H 0.707096 0.497035 0.141668 0.040 Uiso 1 1 calc R U . . .
C34 C 0.8065(3) 0.4889(2) 0.22058(19) 0.0317(7) Uani 1 1 d . . . . .
H23 H 0.823967 0.563380 0.188600 0.038 Uiso 1 1 calc R U . . .
C35 C 0.7478(3) 0.4616(2) 0.31092(19) 0.0288(6) Uani 1 1 d . . . . .
C36 C 0.8030(3) 0.4605(2) 0.36681(19) 0.0294(6) Uani 1 1 d . . . . .
H24 H 0.884976 0.485234 0.348943 0.035 Uiso 1 1 calc R U . . .
C37 C 0.7347(3) 0.4222(2) 0.44926(19) 0.0287(6) Uani 1 1 d . . . . .
C38 C 0.7730(3) 0.4109(2) 0.5219(2) 0.0315(7) Uani 1 1 d . . . . .
C39 C 0.5186(4) 0.5376(3) 0.2371(2) 0.0444(8) Uani 1 1 d . . . . .
H25 H 0.570980 0.594185 0.225162 0.053 Uiso 1 1 calc R U . . .
H26 H 0.498690 0.547817 0.187849 0.053 Uiso 1 1 calc R U . . .
H27 H 0.442499 0.534703 0.281140 0.053 Uiso 1 1 calc R U . . .
C40 C 0.5082(3) 0.3479(3) 0.2831(2) 0.0420(8) Uani 1 1 d . . . . .
H28 H 0.485292 0.358460 0.234774 0.050 Uiso 1 1 calc R U . . .
H29 H 0.554907 0.285434 0.297720 0.050 Uiso 1 1 calc R U . . .
H30 H 0.433727 0.342154 0.328927 0.050 Uiso 1 1 calc R U . . .
C41 C 0.7529(4) 0.5116(3) 0.5329(2) 0.0421(8) Uani 1 1 d . . . . .
H31 H 0.777563 0.504586 0.579785 0.051 Uiso 1 1 calc R U . . .
H32 H 0.802615 0.565696 0.483313 0.051 Uiso 1 1 calc R U . . .
H33 H 0.665769 0.528766 0.542666 0.051 Uiso 1 1 calc R U . . .
C42 C 0.9052(3) 0.3778(3) 0.5168(2) 0.0379(7) Uani 1 1 d . . . . .
H34 H 0.922170 0.372438 0.565840 0.046 Uiso 1 1 calc R U . . .
H35 H 0.916612 0.311750 0.513085 0.046 Uiso 1 1 calc R U . . .
H36 H 0.961858 0.428112 0.468104 0.046 Uiso 1 1 calc R U . . .
C43 C 0.9626(3) 0.2548(2) 0.20005(19) 0.0308(7) Uani 1 1 d . . . . .
C44 C 1.0799(3) 0.2395(3) 0.2129(2) 0.0360(7) Uani 1 1 d . . . . .
C45 C 1.1283(4) 0.1477(3) 0.2062(2) 0.0418(8) Uani 1 1 d . . . . .
C46 C 1.0413(4) 0.1047(3) 0.1895(2) 0.0432(9) Uani 1 1 d . . . . .
C47 C 0.9397(4) 0.1694(3) 0.1852(2) 0.0380(8) Uani 1 1 d . . . . .
C48 C 1.2078(3) 0.2286(2) -0.00393(18) 0.0303(6) Uani 1 1 d . . . . .
C49 C 1.2662(4) 0.2950(3) 0.0142(2) 0.0392(8) Uani 1 1 d . . . . .
C50 C 1.1901(4) 0.3793(3) 0.0139(2) 0.0478(10) Uani 1 1 d . . . . .
C51 C 1.0838(4) 0.3678(3) -0.0048(2) 0.0452(9) Uani 1 1 d . . . . .
C52 C 1.0951(4) 0.2759(3) -0.0160(2) 0.0362(7) Uani 1 1 d . . . . .
C53 C 0.6277(5) 0.2778(4) 0.1023(3) 0.0630(12) Uani 1 1 d . . . . .
H37 H 0.650804 0.283488 0.146904 0.076 Uiso 1 1 calc R U . . .
C54 C 1.1446(4) 0.4844(4) 0.2361(4) 0.0685(15) Uani 1 1 d . . . . .
H38 H 1.071767 0.467790 0.225614 0.082 Uiso 1 1 calc R U . . .
B1 B 1.2425(3) 0.1187(3) 0.0073(2) 0.0287(7) Uani 1 1 d . . . . .
B2 B 0.8281(3) -0.0646(3) 0.3851(2) 0.0294(7) Uani 1 1 d . . . . .
B3 B 0.6270(3) 0.1761(3) 0.6051(2) 0.0296(7) Uani 1 1 d . . . . .
B4 B 0.8799(3) 0.3454(3) 0.1999(2) 0.0303(7) Uani 1 1 d . . . . .
H39 H 0.667(3) 0.118(3) 0.379(2) 0.030(9) Uiso 1 1 d . . . . .
H40 H 0.931(4) 0.173(3) 0.453(2) 0.040(11) Uiso 1 1 d . . . . .
H41 H 0.979(3) 0.018(2) 0.438(2) 0.020(8) Uiso 1 1 d . . . . .
H42 H 0.612(4) -0.130(4) 0.581(3) 0.064(14) Uiso 1 1 d . . . . .
H43 H 0.502(4) 0.034(3) 0.574(2) 0.043(11) Uiso 1 1 d . . . . .
H44 H 1.037(4) 0.249(3) -0.025(2) 0.036(10) Uiso 1 1 d . . . . .
H45 H 0.791(5) -0.139(4) 0.623(3) 0.063(14) Uiso 1 1 d . . . . .
H46 H 1.125(5) 0.289(4) 0.223(3) 0.077(16) Uiso 1 1 d . . . . .
H47 H 1.339(4) 0.280(3) 0.028(3) 0.055(13) Uiso 1 1 d . . . . .
H48 H 1.009(4) 0.408(4) -0.002(3) 0.062(14) Uiso 1 1 d . . . . .
H49 H 0.802(4) 0.025(3) 0.647(3) 0.045(11) Uiso 1 1 d . . . . .
H50 H 1.201(4) 0.432(3) 0.026(3) 0.051(12) Uiso 1 1 d . . . . .
H51 H 0.737(4) 0.245(3) 0.417(2) 0.039(10) Uiso 1 1 d . . . . .
H52 H 1.208(4) 0.125(3) 0.211(2) 0.044(11) Uiso 1 1 d . . . . .
H53 H 1.057(4) 0.050(4) 0.175(3) 0.062(14) Uiso 1 1 d . . . . .
H54 H 0.870(4) 0.165(3) 0.165(2) 0.043(10) Uiso 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 C23 2.043(3) . ?
Fe1 C18 2.051(3) . ?
Fe1 C22 2.053(3) . ?
Fe1 C25 2.053(3) . ?
Fe1 C24 2.054(4) . ?
Fe1 C17 2.056(3) . ?
Fe1 C19 2.057(3) . ?
Fe1 C20 2.057(3) . ?
Fe1 C26 2.058(4) . ?
Fe1 C21 2.060(3) . ?
Fe2 C49 2.040(4) . ?
Fe2 C50 2.044(3) . ?
Fe2 C44 2.047(3) . ?
Fe2 C52 2.051(3) . ?
Fe2 C48 2.051(3) . ?
Fe2 C45 2.054(4) . ?
Fe2 C51 2.056(4) . ?
Fe2 C47 2.057(3) . ?
Fe2 C43 2.059(3) . ?
Fe2 C46 2.061(3) . ?
Cl1 C53 1.708(5) . ?
Cl2 C53 1.758(6) . ?
Cl3 C53 1.754(5) . ?
Cl4 C54 1.775(6) . ?
Cl5 C54 1.747(5) . ?
Cl6 C54 1.755(5) . ?
O1 B1 1.365(4) . ?
O1 C1 1.447(4) . ?
O2 B1 1.385(4) . ?
O2 C2 1.450(4) . ?
O3 B2 1.366(4) . ?
O3 C7 1.443(4) . ?
O4 B2 1.373(4) . ?
O4 C8 1.446(4) . ?
O5 B3 1.379(4) . ?
O5 C27 1.436(4) . ?
O6 B3 1.376(4) . ?
O6 C28 1.447(4) . ?
O7 B4 1.383(4) . ?
O7 C33 1.449(4) . ?
O8 B4 1.385(4) . ?
O8 C34 1.459(4) . ?
C1 C12 1.547(4) . ?
C1 C2 1.550(4) . ?
C2 C3 1.504(4) . ?
C3 C4 1.394(4) . ?
C3 C11 1.401(4) . ?
C4 C5 1.393(4) . ?
C5 C9 1.394(4) . ?
C5 C6 1.527(4) . ?
C6 C13 1.523(5) . ?
C6 C7 1.544(4) . ?
C6 C14 1.544(4) . ?
C7 C8 1.558(4) . ?
C8 C9 1.504(4) . ?
C9 C10 1.403(4) . ?
C10 C11 1.395(4) . ?
C11 C12 1.524(4) . ?
C12 C16 1.532(5) . ?
C12 C15 1.539(5) . ?
C17 C21 1.431(5) . ?
C17 C18 1.434(5) . ?
C17 B2 1.543(5) . ?
C18 C19 1.417(5) . ?
C19 C20 1.419(6) . ?
C20 C21 1.416(5) . ?
C22 C23 1.436(5) . ?
C22 C26 1.437(5) . ?
C22 B3 1.535(5) . ?
C23 C24 1.418(5) . ?
C24 C25 1.422(6) . ?
C25 C26 1.420(5) . ?
C27 C28 1.546(5) . ?
C27 C38 1.553(4) . ?
C28 C29 1.510(4) . ?
C29 C30 1.387(5) . ?
C29 C37 1.397(4) . ?
C30 C31 1.394(4) . ?
C31 C35 1.392(4) . ?
C31 C32 1.525(4) . ?
C32 C40 1.522(5) . ?
C32 C39 1.539(5) . ?
C32 C33 1.547(5) . ?
C33 C34 1.545(5) . ?
C34 C35 1.506(4) . ?
C35 C36 1.397(5) . ?
C36 C37 1.389(4) . ?
C37 C38 1.519(4) . ?
C38 C42 1.526(5) . ?
C38 C41 1.540(4) . ?
C43 C44 1.427(5) . ?
C43 C47 1.449(4) . ?
C43 B4 1.529(5) . ?
C44 C45 1.420(5) . ?
C45 C46 1.419(6) . ?
C46 C47 1.413(6) . ?
C48 C52 1.436(5) . ?
C48 C49 1.443(5) . ?
C48 B1 1.540(5) . ?
C49 C50 1.416(6) . ?
C50 C51 1.428(6) . ?
C51 C52 1.419(5) . ?

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
C23 Fe1 C18 168.26(14) . . ?
C23 Fe1 C22 41.03(14) . . ?
C18 Fe1 C22 129.93(14) . . ?
C23 Fe1 C25 68.27(16) . . ?
C18 Fe1 C25 118.17(16) . . ?
C22 Fe1 C25 68.52(14) . . ?
C23 Fe1 C24 40.49(15) . . ?
C18 Fe1 C24 150.57(15) . . ?
C22 Fe1 C24 68.58(14) . . ?
C25 Fe1 C24 40.51(17) . . ?
C23 Fe1 C17 149.00(14) . . ?
C18 Fe1 C17 40.88(13) . . ?
C22 Fe1 C17 169.36(14) . . ?
C25 Fe1 C17 109.56(14) . . ?
C24 Fe1 C17 117.28(14) . . ?
C23 Fe1 C19 129.33(15) . . ?
C18 Fe1 C19 40.37(14) . . ?
C22 Fe1 C19 107.54(13) . . ?
C25 Fe1 C19 149.99(18) . . ?
C24 Fe1 C19 168.00(17) . . ?
C17 Fe1 C19 68.54(13) . . ?
C23 Fe1 C20 107.61(15) . . ?
C18 Fe1 C20 67.84(15) . . ?
C22 Fe1 C20 115.56(13) . . ?
C25 Fe1 C20 169.06(18) . . ?
C24 Fe1 C20 129.96(17) . . ?
C17 Fe1 C20 68.37(13) . . ?
C19 Fe1 C20 40.34(17) . . ?
C23 Fe1 C26 68.61(16) . . ?
C18 Fe1 C26 109.28(15) . . ?
C22 Fe1 C26 40.93(14) . . ?
C25 Fe1 C26 40.42(15) . . ?
C24 Fe1 C26 68.22(16) . . ?
C17 Fe1 C26 130.99(14) . . ?
C19 Fe1 C26 116.87(16) . . ?
C20 Fe1 C26 148.86(15) . . ?
C23 Fe1 C21 116.12(15) . . ?
C18 Fe1 C21 67.98(15) . . ?
C22 Fe1 C21 148.24(13) . . ?
C25 Fe1 C21 131.38(16) . . ?
C24 Fe1 C21 109.06(16) . . ?
C17 Fe1 C21 40.70(13) . . ?
C19 Fe1 C21 67.84(16) . . ?
C20 Fe1 C21 40.23(14) . . ?
C26 Fe1 C21 169.93(14) . . ?
C49 Fe2 C50 40.57(16) . . ?
C49 Fe2 C44 115.32(15) . . ?
C50 Fe2 C44 108.15(15) . . ?
C49 Fe2 C52 68.50(15) . . ?
C50 Fe2 C52 68.21(15) . . ?
C44 Fe2 C52 169.96(14) . . ?
C49 Fe2 C48 41.30(13) . . ?
C50 Fe2 C48 69.08(14) . . ?
C44 Fe2 C48 147.72(14) . . ?
C52 Fe2 C48 40.98(14) . . ?
C49 Fe2 C45 106.74(17) . . ?
C50 Fe2 C45 129.04(18) . . ?
C44 Fe2 C45 40.51(14) . . ?
C52 Fe2 C45 148.99(14) . . ?
C48 Fe2 C45 114.87(14) . . ?
C49 Fe2 C51 68.54(17) . . ?
C50 Fe2 C51 40.75(18) . . ?
C44 Fe2 C51 130.88(15) . . ?
C52 Fe2 C51 40.42(15) . . ?
C48 Fe2 C51 69.03(14) . . ?
C45 Fe2 C51 168.50(17) . . ?
C49 Fe2 C47 167.91(15) . . ?
C50 Fe2 C47 151.05(17) . . ?
C44 Fe2 C47 68.35(14) . . ?
C52 Fe2 C47 109.98(15) . . ?
C48 Fe2 C47 129.74(13) . . ?
C45 Fe2 C47 68.02(16) . . ?
C51 Fe2 C47 118.65(17) . . ?
C49 Fe2 C43 148.53(14) . . ?
C50 Fe2 C43 117.00(14) . . ?
C44 Fe2 C43 40.68(14) . . ?
C52 Fe2 C43 131.63(14) . . ?
C48 Fe2 C43 169.75(13) . . ?
C45 Fe2 C43 68.55(14) . . ?
C51 Fe2 C43 109.62(15) . . ?
C47 Fe2 C43 41.24(13) . . ?
C49 Fe2 C46 129.02(16) . . ?
C50 Fe2 C46 167.39(19) . . ?
C44 Fe2 C46 67.95(15) . . ?
C52 Fe2 C46 117.64(15) . . ?
C48 Fe2 C46 107.40(13) . . ?
C45 Fe2 C46 40.36(17) . . ?
C51 Fe2 C46 150.59(18) . . ?
C47 Fe2 C46 40.13(16) . . ?
C43 Fe2 C46 68.48(14) . . ?
B1 O1 C1 109.0(2) . . ?
B1 O2 C2 106.2(2) . . ?
B2 O3 C7 108.7(2) . . ?
B2 O4 C8 106.4(2) . . ?
B3 O5 C27 109.2(3) . . ?
B3 O6 C28 106.0(2) . . ?
B4 O7 C33 108.8(2) . . ?
B4 O8 C34 107.1(2) . . ?
O1 C1 C12 112.2(2) . . ?
O1 C1 C2 103.3(2) . . ?
C12 C1 C2 107.0(2) . . ?
O2 C2 C3 109.5(2) . . ?
O2 C2 C1 105.5(2) . . ?
C3 C2 C1 104.0(2) . . ?
C4 C3 C11 122.0(3) . . ?
C4 C3 C2 126.7(3) . . ?
C11 C3 C2 110.8(3) . . ?
C5 C4 C3 117.8(3) . . ?
C4 C5 C9 120.4(3) . . ?
C4 C5 C6 127.8(3) . . ?
C9 C5 C6 111.8(3) . . ?
C13 C6 C5 113.4(3) . . ?
C13 C6 C7 112.8(3) . . ?
C5 C6 C7 102.5(2) . . ?
C13 C6 C14 109.8(3) . . ?
C5 C6 C14 108.9(3) . . ?
C7 C6 C14 109.2(3) . . ?
O3 C7 C6 111.6(2) . . ?
O3 C7 C8 103.1(2) . . ?
C6 C7 C8 107.5(2) . . ?
O4 C8 C9 111.1(2) . . ?
O4 C8 C7 105.4(2) . . ?
C9 C8 C7 104.0(2) . . ?
C5 C9 C10 122.1(3) . . ?
C5 C9 C8 110.9(3) . . ?
C10 C9 C8 126.9(3) . . ?
C11 C10 C9 117.4(3) . . ?
C10 C11 C3 120.2(3) . . ?
C10 C11 C12 128.7(3) . . ?
C3 C11 C12 111.0(3) . . ?
C11 C12 C16 113.9(3) . . ?
C11 C12 C15 109.3(3) . . ?
C16 C12 C15 109.7(3) . . ?
C11 C12 C1 102.1(2) . . ?
C16 C12 C1 113.1(3) . . ?
C15 C12 C1 108.4(3) . . ?
C21 C17 C18 106.6(3) . . ?
C21 C17 B2 124.7(3) . . ?
C18 C17 B2 128.6(3) . . ?
C21 C17 Fe1 69.79(18) . . ?
C18 C17 Fe1 69.38(18) . . ?
B2 C17 Fe1 127.0(2) . . ?
C19 C18 C17 108.6(3) . . ?
C19 C18 Fe1 70.0(2) . . ?
C17 C18 Fe1 69.75(19) . . ?
C18 C19 C20 107.9(3) . . ?
C18 C19 Fe1 69.59(19) . . ?
C20 C19 Fe1 69.8(2) . . ?
C21 C20 C19 108.3(3) . . ?
C21 C20 Fe1 69.98(19) . . ?
C19 C20 Fe1 69.8(2) . . ?
C20 C21 C17 108.5(3) . . ?
C20 C21 Fe1 69.8(2) . . ?
C17 C21 Fe1 69.51(19) . . ?
C23 C22 C26 107.1(3) . . ?
C23 C22 B3 124.4(3) . . ?
C26 C22 B3 127.0(3) . . ?
C23 C22 Fe1 69.13(18) . . ?
C26 C22 Fe1 69.73(19) . . ?
B3 C22 Fe1 115.4(2) . . ?
C24 C23 C22 108.4(3) . . ?
C24 C23 Fe1 70.2(2) . . ?
C22 C23 Fe1 69.84(19) . . ?
C23 C24 C25 108.1(3) . . ?
C23 C24 Fe1 69.33(19) . . ?
C25 C24 Fe1 69.7(2) . . ?
C26 C25 C24 108.4(3) . . ?
C26 C25 Fe1 69.97(19) . . ?
C24 C25 Fe1 69.8(2) . . ?
C25 C26 C22 108.0(4) . . ?
C25 C26 Fe1 69.6(2) . . ?
C22 C26 Fe1 69.33(19) . . ?
O5 C27 C28 102.5(2) . . ?
O5 C27 C38 111.6(3) . . ?
C28 C27 C38 106.8(3) . . ?
O6 C28 C29 110.0(3) . . ?
O6 C28 C27 105.5(3) . . ?
C29 C28 C27 103.4(3) . . ?
C30 C29 C37 122.1(3) . . ?
C30 C29 C28 126.7(3) . . ?
C37 C29 C28 110.8(3) . . ?
C29 C30 C31 117.7(3) . . ?
C35 C31 C30 120.5(3) . . ?
C35 C31 C32 111.8(3) . . ?
C30 C31 C32 127.7(3) . . ?
C40 C32 C31 113.0(3) . . ?
C40 C32 C39 110.9(3) . . ?
C31 C32 C39 108.8(3) . . ?
C40 C32 C33 114.2(3) . . ?
C31 C32 C33 101.6(3) . . ?
C39 C32 C33 107.8(3) . . ?
O7 C33 C34 103.7(3) . . ?
O7 C33 C32 112.4(3) . . ?
C34 C33 C32 107.0(3) . . ?
O8 C34 C35 110.2(3) . . ?
O8 C34 C33 104.9(2) . . ?
C35 C34 C33 103.9(3) . . ?
C31 C35 C36 121.5(3) . . ?
C31 C35 C34 110.4(3) . . ?
C36 C35 C34 127.9(3) . . ?
C37 C36 C35 118.1(3) . . ?
C36 C37 C29 120.1(3) . . ?
C36 C37 C38 128.6(3) . . ?
C29 C37 C38 111.3(3) . . ?
C37 C38 C42 114.8(3) . . ?
C37 C38 C41 109.3(3) . . ?
C42 C38 C41 109.5(3) . . ?
C37 C38 C27 101.8(2) . . ?
C42 C38 C27 112.6(3) . . ?
C41 C38 C27 108.5(3) . . ?
C44 C43 C47 106.5(3) . . ?
C44 C43 B4 126.3(3) . . ?
C47 C43 B4 127.2(3) . . ?
C44 C43 Fe2 69.20(18) . . ?
C47 C43 Fe2 69.29(18) . . ?
B4 C43 Fe2 125.2(2) . . ?
C45 C44 C43 108.9(3) . . ?
C45 C44 Fe2 70.0(2) . . ?
C43 C44 Fe2 70.12(18) . . ?
C46 C45 C44 107.9(3) . . ?
C46 C45 Fe2 70.1(2) . . ?
C44 C45 Fe2 69.5(2) . . ?
C47 C46 C45 108.5(3) . . ?
C47 C46 Fe2 69.77(19) . . ?
C45 C46 Fe2 69.5(2) . . ?
C46 C47 C43 108.2(3) . . ?
C46 C47 Fe2 70.1(2) . . ?
C43 C47 Fe2 69.47(18) . . ?
C52 C48 C49 106.2(3) . . ?
C52 C48 B1 125.8(3) . . ?
C49 C48 B1 126.6(3) . . ?
C52 C48 Fe2 69.50(19) . . ?
C49 C48 Fe2 68.95(19) . . ?
B1 C48 Fe2 115.8(2) . . ?
C50 C49 C48 108.6(4) . . ?
C50 C49 Fe2 69.9(2) . . ?
C48 C49 Fe2 69.75(18) . . ?
C49 C50 C51 108.4(3) . . ?
C49 C50 Fe2 69.56(19) . . ?
C51 C50 Fe2 70.1(2) . . ?
C52 C51 C50 107.5(4) . . ?
C52 C51 Fe2 69.58(19) . . ?
C50 C51 Fe2 69.2(2) . . ?
C51 C52 C48 109.2(3) . . ?
C51 C52 Fe2 70.0(2) . . ?
C48 C52 Fe2 69.51(19) . . ?
Cl1 C53 Cl3 110.7(3) . . ?
Cl1 C53 Cl2 110.0(3) . . ?
Cl3 C53 Cl2 109.8(3) . . ?
Cl5 C54 Cl6 111.5(3) . . ?
Cl5 C54 Cl4 109.6(3) . . ?
Cl6 C54 Cl4 110.6(3) . . ?
O1 B1 O2 113.5(3) . . ?
O1 B1 C48 124.8(3) . . ?
O2 B1 C48 121.7(3) . . ?
O3 B2 O4 114.0(3) . . ?
O3 B2 C17 123.2(3) . . ?
O4 B2 C17 122.8(3) . . ?
O6 B3 O5 112.7(3) . . ?
O6 B3 C22 124.6(3) . . ?
O5 B3 C22 122.7(3) . . ?
O7 B4 O8 112.5(3) . . ?
O7 B4 C43 124.7(3) . . ?
O8 B4 C43 122.8(3) . . ?

_refine_diff_density_max         1.959
_refine_diff_density_min         -1.228
_refine_diff_density_rms         0.101

_vrf_PLAT910_global              
;
PROBLEM : Missing # of FCF Reflection(s) Below Theta(Min        17 Note
RESPONSE : The unit cell paraemters of this crytal is large and 
several low anlge data were not observed.
;



_symmetry_cell_setting           triclinic
_symmetry_space_group_name_h-m   'P -1'
_symmetry_int_tables_number      2
_chemical_absolute_configuration ?

####################################################################### 
# 
# 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_hetero_publ
_database_code_depnum_ccdc_archive 'CCDC 869549'
_audit_update_record             
;
2012-02-28 deposited with the CCDC.
2017-01-16 downloaded from the CCDC.
;

_pd_block_id                     2011-03-03T18:16|hetero||

_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_creation_date             2011-03-03T18:16


#===========================================================================
# 5. OVERALL REFINEMENT & COMPUTING DETAILS

_refine_special_details          
; ?
;
_pd_proc_ls_special_details      
; ?
;

# The following items are used to identify the programs used.
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_ls_weighting_scheme      ?
_refine_ls_weighting_details     ?
_refine_ls_hydrogen_treatment    ?
_refine_ls_extinction_method     ?
_refine_ls_extinction_coef       ?
_refine_ls_number_constraints    ?

_refine_ls_restrained_S_all      ?
_refine_ls_restrained_S_obs      ?

#==============================================================================
# 6. SAMPLE PREPARATION DATA

# (In the unusual case where multiple samples are used in a single
# Rietveld study, this information should be moved into the phase
# blocks)

# The following three fields describe the preparation of the material.
# The cooling rate is in K/min. The pressure at which the sample was
# prepared is in kPa. The temperature of preparation is in K.

_pd_prep_cool_rate               ?
_pd_prep_pressure                ?
_pd_prep_temperature             ?

_pd_char_colour                  ? # use ICDD colour descriptions
_refine_ls_shift/su_max          0.29
_refine_ls_shift/su_mean         0.03
_computing_structure_refinement  GSAS
_refine_ls_number_parameters     223
_refine_ls_goodness_of_fit_all   2.11
_refine_ls_number_restraints     222
_refine_ls_matrix_type           full
#==============================================================================
# 7. CHEMICAL, STRUCTURAL AND CRYSTAL DATA

_pd_char_particle_morphology     ?

_chemical_name_systematic        
; ?
;
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_melting_point          ?
_chemical_compound_source        ? # for minerals and
# natural products
_symmetry_space_group_name_Hall  ?

_exptl_crystal_F_000             ?
_exptl_crystal_density_diffrn    ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?

_cell_measurement_temperature    ?

_cell_special_details            
; ?
;

_geom_special_details            ?

# The following item identifies the program(s) used (if appropriate).
_computing_structure_solution    ?

#==============================================================================

# 8. Phase information from GSAS

_pd_phase_name                   
'from C:/data/powder/CREST/Polymer/Rietveld/Tohyama01_Best.cif'
_cell_length_a                   10.6429(5)
_cell_length_b                   15.1158(10)
_cell_length_c                   7.5906(4)
_cell_angle_alpha                100.4774(35)
_cell_angle_beta                 99.7785(18)
_cell_angle_gamma                107.4466(20)
_cell_volume                     1112.30(14)
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
-1 -x,-y,-z

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS


loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_thermal_displace_type
_atom_site_U_iso_or_equiv
_atom_site_symmetry_multiplicity
Fe Fe1 0.58911(29) 0.37008(17) 0.29948(26) 1.0 Uiso 0.0371(28) 2
C C2 0.64622(31) 0.48749(22) 0.19266(31) 1.0 Uiso 0.0371(28) 2
C C3 0.5316(4) 0.48557(27) 0.26773(26) 1.0 Uiso 0.0371(28) 2
C C4 0.42416(28) 0.39949(35) 0.17512(32) 1.0 Uiso 0.0371(28) 2
C C5 0.4698(4) 0.34681(23) 0.04148(30) 1.0 Uiso 0.0371(28) 2
C C6 0.60551(32) 0.40012(26) 0.05104(24) 1.0 Uiso 0.0371(28) 2
C C7 0.5585(4) 0.24101(21) 0.3667(4) 1.0 Uiso 0.0371(28) 2
C C8 0.6950(4) 0.28007(32) 0.34748(27) 1.0 Uiso 0.0371(28) 2
C C9 0.75789(30) 0.37015(31) 0.47693(33) 1.0 Uiso 0.0371(28) 2
C C10 0.6617(4) 0.38740(26) 0.57640(26) 1.0 Uiso 0.0371(28) 2
C C11 0.54015(31) 0.3087(4) 0.50937(32) 1.0 Uiso 0.0371(28) 2
B B12 0.4521(5) 0.1493(4) 0.2398(8) 1.0 Uiso 0.0371(28) 2
O O13 0.4704(4) 0.1060(5) 0.0749(9) 1.0 Uiso 0.0371(28) 2
C C14 0.3462(5) 0.03201(27) -0.0273(7) 1.0 Uiso 0.0371(28) 2
C C15 0.3014(4) 0.04322(16) -0.2253(7) 1.0 Uiso 0.0371(28) 2
C C16 0.22286(35) 0.11118(15) -0.1948(7) 1.0 Uiso 0.0371(28) 2
C C17 0.1835(4) 0.16421(15) -0.3111(6) 1.0 Uiso 0.0371(28) 2
C C18 0.1100(4) 0.22205(15) -0.2519(7) 1.0 Uiso 0.0371(28) 2
C C19 0.0589(4) 0.28531(18) -0.3546(7) 1.0 Uiso 0.0371(28) 2
O O20 0.1743(5) 0.35405(31) -0.3910(7) 1.0 Uiso 0.0371(28) 2
B B21 0.2178(7) 0.4310(5) -0.2380(13) 1.0 Uiso 0.0371(28) 2
O O22 0.1147(6) 0.43717(31) -0.1530(13) 1.0 Uiso 0.0371(28) 2
C C23 0.0081(4) 0.3450(4) -0.2123(9) 1.0 Uiso 0.0371(28) 2
C C24 -0.0038(4) 0.29616(16) -0.0502(7) 1.0 Uiso 0.0371(28) 2
C C25 0.0765(4) 0.22849(15) -0.0819(7) 1.0 Uiso 0.0371(28) 2
C C26 0.1159(4) 0.17479(15) 0.0360(6) 1.0 Uiso 0.0371(28) 2
C C27 0.1886(4) 0.11734(15) -0.0241(7) 1.0 Uiso 0.0371(28) 2
C C28 0.2425(4) 0.05426(17) 0.0785(7) 1.0 Uiso 0.0371(28) 2
O O29 0.3229(5) 0.1091(4) 0.2611(7) 1.0 Uiso 0.0371(28) 2
C C30 0.2017(8) -0.05435(31) -0.3412(11) 1.0 Uiso 0.0371(28) 2
C C31 0.4201(6) 0.0732(7) -0.3169(13) 1.0 Uiso 0.0371(28) 2
C C32 -0.1541(4) 0.2369(6) -0.0812(14) 1.0 Uiso 0.0371(28) 2
C C33 0.0466(11) 0.3677(5) 0.1371(9) 1.0 Uiso 0.0371(28) 2
H H34 0.5235(6) 0.5337(4) 0.36652(27) 1.0 Uiso 0.0395(33) 2
H H35 0.33444(31) 0.3818(5) 0.2024(5) 1.0 Uiso 0.0395(33) 2
H H36 0.4246(5) 0.28464(23) -0.0478(4) 1.0 Uiso 0.0395(33) 2
H H37 0.6650(4) 0.3825(4) -0.02362(31) 1.0 Uiso 0.0395(33) 2
H H38 0.7308(6) 0.2458(5) 0.25722(28) 1.0 Uiso 0.0395(33) 2
H H39 0.8495(4) 0.4170(5) 0.5037(5) 1.0 Uiso 0.0395(33) 2
H H40 0.6886(7) 0.44707(32) 0.67226(33) 1.0 Uiso 0.0395(33) 2
H H41 0.4620(4) 0.3081(6) 0.5620(5) 1.0 Uiso 0.0395(33) 2
H H42 0.3509(8) -0.0318(4) -0.0276(9) 1.0 Uiso 0.0395(33) 2
H H43 0.4638(10) 0.0245(9) -0.3266(20) 1.0 Uiso 0.0395(33) 2
H H44 0.3860(10) 0.0798(16) -0.4404(16) 1.0 Uiso 0.0395(33) 2
H H45 0.4863(8) 0.1345(7) -0.2417(19) 1.0 Uiso 0.0395(33) 2
H H46 0.1237(6) -0.0453(8) -0.41515 1.0 Uiso 0.0395(33) 2
H H47 0.2470(10) -0.0848(5) -0.4229(21) 1.0 Uiso 0.0395(33) 2
H H48 0.1708(15) -0.0949(4) -0.2590(14) 1.0 Uiso 0.0395(33) 2
H H49 0.2061(5) 0.16112(19) -0.4314(7) 1.0 Uiso 0.0395(33) 2
H H50 -0.0120(5) 0.24927(29) -0.4671(8) 1.0 Uiso 0.0395(33) 2
H H51 -0.0784(6) 0.3505(8) -0.2682(11) 1.0 Uiso 0.0395(33) 2
H H52 -0.1629(8) 0.1891(14) -0.0082(33) 1.0 Uiso 0.0395(33) 2
H H53 -0.2041(6) 0.2791(9) -0.0434(15) 1.0 Uiso 0.0395(33) 2
H H54 -0.1911(8) 0.2046(8) -0.2125(17) 1.0 Uiso 0.0395(33) 2
H H55 0.0662(30) 0.4326(6) 0.1193(15) 1.0 Uiso 0.0395(33) 2
H H56 -0.0233(4) 0.3551(11) 0.2073(15) 1.0 Uiso 0.0395(33) 2
H H57 0.12944 0.3617(12) 0.2048(10) 1.0 Uiso 0.0395(33) 2
H H58 0.0935(5) 0.17789(19) 0.1564(7) 1.0 Uiso 0.0395(33) 2
H H59 0.1709(5) -0.00366(27) 0.0814(9) 1.0 Uiso 0.0395(33) 2

# If you change Z, be sure to change all 3 of the following
_chemical_formula_sum            'C26 H26 B2 Fe O4'
_chemical_formula_weight         479.96
_cell_formula_units_Z            2

# MOLECULAR GEOMETRY

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 C2 2.0544(21) . 1_555 N
Fe1 C3 2.0552(22) . 1_555 N
Fe1 C4 2.0564(21) . 1_555 N
Fe1 C5 2.0515(17) . 1_555 N
Fe1 C6 2.0417(20) . 1_555 N
Fe1 C7 2.0517(21) . 1_555 N
Fe1 C8 2.0530(22) . 1_555 N
Fe1 C9 2.0535(19) . 1_555 N
Fe1 C10 2.0520(18) . 1_555 N
Fe1 C11 2.0493(21) . 1_555 N
C2 Fe1 2.0544(21) . 1_555 N
C2 C3 1.4261(12) . 1_555 N
C2 C6 1.4387(13) . 1_555 N
C2 B21 1.5290(11) . -1_665 N
C3 Fe1 2.0552(22) . 1_555 N
C3 C2 1.4261(12) . 1_555 N
C3 C4 1.4132(13) . 1_555 N
C3 H34 0.9800(7) . 1_555 N
C4 Fe1 2.0564(21) . 1_555 N
C4 C3 1.4132(13) . 1_555 N
C4 C5 1.4158(13) . 1_555 N
C4 H35 0.9800(7) . 1_555 N
C5 Fe1 2.0515(17) . 1_555 N
C5 C4 1.4158(13) . 1_555 N
C5 C6 1.4093(13) . 1_555 N
C5 H36 0.9800(7) . 1_555 N
C6 Fe1 2.0417(20) . 1_555 N
C6 C2 1.4387(13) . 1_555 N
C6 C5 1.4093(13) . 1_555 N
C6 H36 2.0819(18) . 1_555 N
C6 H37 0.9800(7) . 1_555 N
C7 Fe1 2.0517(21) . 1_555 N
C7 C8 1.4389(13) . 1_555 N
C7 C11 1.4307(13) . 1_555 N
C7 B12 1.5278(13) . 1_555 N
C8 Fe1 2.0530(22) . 1_555 N
C8 C7 1.4389(13) . 1_555 N
C8 C9 1.4181(13) . 1_555 N
C8 H38 0.9800(7) . 1_555 N
C9 Fe1 2.0535(19) . 1_555 N
C9 C8 1.4181(13) . 1_555 N
C9 C10 1.4273(13) . 1_555 N
C9 H39 0.9800(7) . 1_555 N
C9 H40 2.0859(18) . 1_555 N
C10 Fe1 2.0520(18) . 1_555 N
C10 C9 1.4273(13) . 1_555 N
C10 C11 1.4074(13) . 1_555 N
C10 H40 0.9800(7) . 1_555 N
C10 H41 2.0761(19) . 1_555 N
C11 Fe1 2.0493(21) . 1_555 N
C11 C7 1.4307(13) . 1_555 N
C11 C10 1.4074(13) . 1_555 N
C11 H41 0.9800(7) . 1_555 N
B12 C7 1.5278(13) . 1_555 N
B12 O13 1.3764(13) . 1_555 N
B12 C14 2.2899(13) . 1_555 N
B12 C28 2.2473(13) . 1_555 N
B12 O29 1.3767(13) . 1_555 N
O13 B12 1.3764(13) . 1_555 N
O13 C14 1.4317(13) . 1_555 N
O13 H42 2.0121(21) . 1_555 N
C14 B12 2.2899(13) . 1_555 N
C14 O13 1.4317(13) . 1_555 N
C14 C15 1.5534(13) . 1_555 N
C14 C28 1.5499(13) . 1_555 N
C14 H42 0.9800(7) . 1_555 N
C15 C14 1.5534(13) . 1_555 N
C15 C16 1.5169(13) . 1_555 N
C15 C30 1.5319(13) . 1_555 N
C15 C31 1.5345(13) . 1_555 N
C15 H43 2.080(4) . 1_555 N
C15 H44 2.0768(27) . 1_555 N
C15 H45 2.0760(26) . 1_555 N
C15 H46 2.0728(34) . 1_555 N
C15 H47 2.075(4) . 1_555 N
C15 H48 2.0738(34) . 1_555 N
C16 C15 1.5169(13) . 1_555 N
C16 C17 1.3894(13) . 1_555 N
C16 C27 1.3992(13) . 1_555 N
C16 H49 2.0718(21) . 1_555 N
C17 C16 1.3894(13) . 1_555 N
C17 C18 1.4017(13) . 1_555 N
C17 H49 0.9800(7) . 1_555 N
C18 C17 1.4017(13) . 1_555 N
C18 C19 1.5020(13) . 1_555 N
C18 C25 1.3907(13) . 1_555 N
C18 H49 2.0818(19) . 1_555 N
C18 H50 2.0894(21) . 1_555 N
C19 C18 1.5020(13) . 1_555 N
C19 O20 1.4556(13) . 1_555 N
C19 B21 2.2456(26) . 1_555 N
C19 C23 1.5527(13) . 1_555 N
C19 H50 0.9800(7) . 1_555 N
O20 C19 1.4556(13) . 1_555 N
O20 B21 1.3855(13) . 1_555 N
O20 H50 2.0415(21) . 1_555 N
B21 C2 1.5290(11) . -1_665 N
B21 C19 2.2456(26) . 1_555 N
B21 O20 1.3855(13) . 1_555 N
B21 O22 1.3821(13) . 1_555 N
B21 C23 2.282(4) . 1_555 N
O22 B21 1.3821(13) . 1_555 N
O22 C23 1.4420(13) . 1_555 N
O22 H51 2.0155(28) . 1_555 N
C23 C19 1.5527(13) . 1_555 N
C23 B21 2.282(4) . 1_555 N
C23 O22 1.4420(13) . 1_555 N
C23 C24 1.5502(13) . 1_555 N
C23 H51 0.9800(7) . 1_555 N
C24 C23 1.5502(13) . 1_555 N
C24 C25 1.5297(13) . 1_555 N
C24 C32 1.5342(13) . 1_555 N
C24 C33 1.5202(13) . 1_555 N
C24 H52 2.0774(30) . 1_555 N
C24 H53 2.080(6) . 1_555 N
C24 H54 2.0732(34) . 1_555 N
C24 H55 2.062(5) . 1_555 N
C24 H56 2.067(6) . 1_555 N
C24 H57 2.066(4) . 1_555 N
C25 C18 1.3907(13) . 1_555 N
C25 C24 1.5297(13) . 1_555 N
C25 C26 1.4055(13) . 1_555 N
C25 H58 2.0889(21) . 1_555 N
C26 C25 1.4055(13) . 1_555 N
C26 C27 1.3926(13) . 1_555 N
C26 H58 0.9800(7) . 1_555 N
C27 C16 1.3992(13) . 1_555 N
C27 C26 1.3926(13) . 1_555 N
C27 C28 1.5133(13) . 1_555 N
C27 H58 2.0766(19) . 1_555 N
C27 H59 2.0976(19) . 1_555 N
C28 B12 2.2473(13) . 1_555 N
C28 C14 1.5499(13) . 1_555 N
C28 C27 1.5133(13) . 1_555 N
C28 O29 1.4475(13) . 1_555 N
C28 H59 0.9800(7) . 1_555 N
O29 B12 1.3767(13) . 1_555 N
O29 C28 1.4475(13) . 1_555 N
O29 H59 2.0334(19) . 1_555 N
C30 C15 1.5319(13) . 1_555 N
C30 H46 0.9800(7) . 1_555 N
C30 H47 0.9800(7) . 1_555 N
C30 H48 0.9800(7) . 1_555 N
C31 C15 1.5345(13) . 1_555 N
C31 H43 0.9800(7) . 1_555 N
C31 H44 0.9800(7) . 1_555 N
C31 H45 0.9800(7) . 1_555 N
C32 C24 1.5342(13) . 1_555 N
C32 H52 0.9800(7) . 1_555 N
C32 H53 0.9800(7) . 1_555 N
C32 H54 0.9800(7) . 1_555 N
C33 C24 1.5202(13) . 1_555 N
C33 H55 0.9800(7) . 1_555 N
C33 H56 0.9800(7) . 1_555 N
C33 H57 0.9800(7) . 1_555 N
H34 C3 0.9800(7) . 1_555 N
H35 C4 0.9800(7) . 1_555 N
H36 C5 0.9800(7) . 1_555 N
H36 C6 2.0819(18) . 1_555 N
H37 C6 0.9800(7) . 1_555 N
H38 C8 0.9800(7) . 1_555 N
H39 C9 0.9800(7) . 1_555 N
H40 C9 2.0859(18) . 1_555 N
H40 C10 0.9800(7) . 1_555 N
H41 C10 2.0761(19) . 1_555 N
H41 C11 0.9800(7) . 1_555 N
H42 O13 2.0121(21) . 1_555 N
H42 C14 0.9800(7) . 1_555 N
H43 C15 2.080(4) . 1_555 N
H43 C31 0.9800(7) . 1_555 N
H43 H44 1.6014(33) . 1_555 N
H43 H45 1.5982(32) . 1_555 N
H44 C15 2.0768(27) . 1_555 N
H44 C31 0.9800(7) . 1_555 N
H44 H43 1.6014(33) . 1_555 N
H44 H45 1.6026(22) . 1_555 N
H45 C15 2.0760(26) . 1_555 N
H45 C31 0.9800(7) . 1_555 N
H45 H43 1.5982(32) . 1_555 N
H45 H44 1.6026(22) . 1_555 N
H46 C15 2.0728(34) . 1_555 N
H46 C30 0.9800(7) . 1_555 N
H46 H47 1.6016(21) . 1_555 N
H46 H48 1.6018(26) . 1_555 N
H47 C15 2.075(4) . 1_555 N
H47 C30 0.9800(7) . 1_555 N
H47 H46 1.6016(21) . 1_555 N
H47 H48 1.6018(29) . 1_555 N
H48 C15 2.0738(34) . 1_555 N
H48 C30 0.9800(7) . 1_555 N
H48 H46 1.6018(26) . 1_555 N
H48 H47 1.6018(29) . 1_555 N
H49 C16 2.0718(21) . 1_555 N
H49 C17 0.9800(7) . 1_555 N
H49 C18 2.0818(19) . 1_555 N
H50 C18 2.0894(21) . 1_555 N
H50 C19 0.9800(7) . 1_555 N
H50 O20 2.0415(21) . 1_555 N
H51 O22 2.0155(28) . 1_555 N
H51 C23 0.9800(7) . 1_555 N
H52 C24 2.0774(30) . 1_555 N
H52 C32 0.9800(7) . 1_555 N
H52 H53 1.601(6) . 1_555 N
H52 H54 1.6013(24) . 1_555 N
H53 C24 2.080(6) . 1_555 N
H53 C32 0.9800(7) . 1_555 N
H53 H52 1.601(6) . 1_555 N
H53 H54 1.6007(17) . 1_555 N
H54 C24 2.0732(34) . 1_555 N
H54 C32 0.9800(7) . 1_555 N
H54 H52 1.6013(24) . 1_555 N
H54 H53 1.6007(17) . 1_555 N
H55 C24 2.062(5) . 1_555 N
H55 C33 0.9800(7) . 1_555 N
H55 H56 1.5991(22) . 1_555 N
H55 H57 1.6005(23) . 1_555 N
H56 C24 2.067(6) . 1_555 N
H56 C33 0.9800(7) . 1_555 N
H56 H55 1.5991(22) . 1_555 N
H56 H57 1.6019(20) . 1_555 N
H57 C24 2.066(4) . 1_555 N
H57 C33 0.9800(7) . 1_555 N
H57 H55 1.6005(23) . 1_555 N
H57 H56 1.6019(20) . 1_555 N
H58 C25 2.0889(21) . 1_555 N
H58 C26 0.9800(7) . 1_555 N
H58 C27 2.0766(19) . 1_555 N
H59 C27 2.0976(19) . 1_555 N
H59 C28 0.9800(7) . 1_555 N
H59 O29 2.0334(19) . 1_555 N

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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 Fe1 C3 40.61(5) 1_555 . 1_555 N
C2 Fe1 C4 68.23(7) 1_555 . 1_555 N
C2 Fe1 C5 68.58(7) 1_555 . 1_555 N
C2 Fe1 C6 41.12(5) 1_555 . 1_555 N
C2 Fe1 C7 166.29(25) 1_555 . 1_555 N
C2 Fe1 C8 127.67(23) 1_555 . 1_555 N
C2 Fe1 C9 107.67(15) 1_555 . 1_555 N
C2 Fe1 C10 118.00(14) 1_555 . 1_555 N
C2 Fe1 C11 151.37(21) 1_555 . 1_555 N
C3 Fe1 C4 40.21(5) 1_555 . 1_555 N
C3 Fe1 C5 67.90(7) 1_555 . 1_555 N
C3 Fe1 C6 68.14(7) 1_555 . 1_555 N
C3 Fe1 C7 152.04(25) 1_555 . 1_555 N
C3 Fe1 C8 165.43(24) 1_555 . 1_555 N
C3 Fe1 C9 127.61(18) 1_555 . 1_555 N
C3 Fe1 C10 107.73(12) 1_555 . 1_555 N
C3 Fe1 C11 118.10(21) 1_555 . 1_555 N
C4 Fe1 C5 40.32(5) 1_555 . 1_555 N
C4 Fe1 C6 67.78(6) 1_555 . 1_555 N
C4 Fe1 C7 118.86(20) 1_555 . 1_555 N
C4 Fe1 C8 153.19(20) 1_555 . 1_555 N
C4 Fe1 C9 165.18(17) 1_555 . 1_555 N
C4 Fe1 C10 127.41(12) 1_555 . 1_555 N
C4 Fe1 C11 108.21(15) 1_555 . 1_555 N
C5 Fe1 C6 40.28(5) 1_555 . 1_555 N
C5 Fe1 C7 108.52(12) 1_555 . 1_555 N
C5 Fe1 C8 119.49(13) 1_555 . 1_555 N
C5 Fe1 C9 153.04(14) 1_555 . 1_555 N
C5 Fe1 C10 165.23(14) 1_555 . 1_555 N
C5 Fe1 C11 128.18(13) 1_555 . 1_555 N
C6 Fe1 C7 128.17(18) 1_555 . 1_555 N
C6 Fe1 C8 108.60(15) 1_555 . 1_555 N
C6 Fe1 C9 119.21(12) 1_555 . 1_555 N
C6 Fe1 C10 152.84(15) 1_555 . 1_555 N
C6 Fe1 C11 166.06(17) 1_555 . 1_555 N
C7 Fe1 C8 41.04(5) 1_555 . 1_555 N
C7 Fe1 C9 68.46(7) 1_555 . 1_555 N
C7 Fe1 C10 68.28(7) 1_555 . 1_555 N
C7 Fe1 C11 40.84(5) 1_555 . 1_555 N
C8 Fe1 C9 40.40(5) 1_555 . 1_555 N
C8 Fe1 C10 68.27(7) 1_555 . 1_555 N
C8 Fe1 C11 68.55(7) 1_555 . 1_555 N
C9 Fe1 C10 40.69(5) 1_555 . 1_555 N
C9 Fe1 C11 68.12(6) 1_555 . 1_555 N
C10 Fe1 C11 40.14(5) 1_555 . 1_555 N
Fe1 C2 C3 69.72(10) 1_555 . 1_555 N
Fe1 C2 C6 68.97(9) 1_555 . 1_555 N
Fe1 C2 B21 130.2(5) 1_555 . -1_665 N
C3 C2 C6 106.48(12) 1_555 . 1_555 N
C3 C2 B21 127.78(18) 1_555 . -1_665 N
C6 C2 B21 125.52(18) 1_555 . -1_665 N
Fe1 C3 C2 69.67(10) 1_555 . 1_555 N
Fe1 C3 C4 69.94(9) 1_555 . 1_555 N
Fe1 C3 H34 126.19(16) 1_555 . 1_555 N
C2 C3 C4 108.59(12) 1_555 . 1_555 N
C2 C3 H34 128.44(12) 1_555 . 1_555 N
C4 C3 H34 122.97(11) 1_555 . 1_555 N
Fe1 C4 C3 69.85(9) 1_555 . 1_555 N
Fe1 C4 C5 69.65(9) 1_555 . 1_555 N
Fe1 C4 H35 126.36(15) 1_555 . 1_555 N
C3 C4 C5 108.33(11) 1_555 . 1_555 N
C3 C4 H35 123.84(14) 1_555 . 1_555 N
C5 C4 H35 127.84(14) 1_555 . 1_555 N
Fe1 C5 C4 70.02(10) 1_555 . 1_555 N
Fe1 C5 C6 69.49(10) 1_555 . 1_555 N
Fe1 C5 H36 125.79(16) 1_555 . 1_555 N
C4 C5 C6 107.98(12) 1_555 . 1_555 N
C4 C5 H36 131.86(11) 1_555 . 1_555 N
C6 C5 H36 120.17(11) 1_555 . 1_555 N
Fe1 C6 C2 69.91(9) 1_555 . 1_555 N
Fe1 C6 C5 70.24(9) 1_555 . 1_555 N
Fe1 C6 H37 125.47(15) 1_555 . 1_555 N
C2 C6 C5 108.62(12) 1_555 . 1_555 N
C2 C6 H37 123.98(14) 1_555 . 1_555 N
C5 C6 H37 127.40(14) 1_555 . 1_555 N
Fe1 C7 C8 69.53(10) 1_555 . 1_555 N
Fe1 C7 C11 69.49(10) 1_555 . 1_555 N
Fe1 C7 B12 121.03(31) 1_555 . 1_555 N
C8 C7 C11 107.23(13) 1_555 . 1_555 N
C8 C7 B12 124.44(26) 1_555 . 1_555 N
C11 C7 B12 127.99(24) 1_555 . 1_555 N
Fe1 C8 C7 69.43(10) 1_555 . 1_555 N
Fe1 C8 C9 69.82(9) 1_555 . 1_555 N
Fe1 C8 H38 126.14(16) 1_555 . 1_555 N
C7 C8 C9 107.86(12) 1_555 . 1_555 N
C7 C8 H38 121.87(14) 1_555 . 1_555 N
C9 C8 H38 130.27(12) 1_555 . 1_555 N
Fe1 C9 C8 69.78(9) 1_555 . 1_555 N
Fe1 C9 C10 69.60(9) 1_555 . 1_555 N
Fe1 C9 H39 126.12(15) 1_555 . 1_555 N
C8 C9 C10 108.11(11) 1_555 . 1_555 N
C8 C9 H39 131.09(12) 1_555 . 1_555 N
C10 C9 H39 120.79(13) 1_555 . 1_555 N
Fe1 C10 C9 69.71(10) 1_555 . 1_555 N
Fe1 C10 C11 69.83(9) 1_555 . 1_555 N
Fe1 C10 H40 125.88(16) 1_555 . 1_555 N
C9 C10 C11 108.30(12) 1_555 . 1_555 N
C9 C10 H40 118.94(11) 1_555 . 1_555 N
C11 C10 H40 132.76(11) 1_555 . 1_555 N
Fe1 C11 C7 69.67(9) 1_555 . 1_555 N
Fe1 C11 C10 70.03(9) 1_555 . 1_555 N
Fe1 C11 H41 125.81(15) 1_555 . 1_555 N
C7 C11 C10 108.49(12) 1_555 . 1_555 N
C7 C11 H41 131.76(15) 1_555 . 1_555 N
C10 C11 H41 119.75(14) 1_555 . 1_555 N
C7 B12 O13 121.91(26) 1_555 . 1_555 N
C7 B12 O29 125.02(24) 1_555 . 1_555 N
O13 B12 O29 112.43(13) 1_555 . 1_555 N
B12 O13 C14 109.25(13) 1_555 . 1_555 N
O13 C14 C15 111.97(24) 1_555 . 1_555 N
O13 C14 C28 102.18(12) 1_555 . 1_555 N
O13 C14 H42 111.72(14) 1_555 . 1_555 N
C15 C14 C28 106.13(17) 1_555 . 1_555 N
C15 C14 H42 112.20(16) 1_555 . 1_555 N
C28 C14 H42 112.09(15) 1_555 . 1_555 N
C14 C15 C16 102.08(19) 1_555 . 1_555 N
C14 C15 C30 107.17(30) 1_555 . 1_555 N
C14 C15 C31 112.99(25) 1_555 . 1_555 N
C16 C15 C30 108.35(32) 1_555 . 1_555 N
C16 C15 C31 117.21(34) 1_555 . 1_555 N
C30 C15 C31 108.48(33) 1_555 . 1_555 N
C15 C16 C17 128.83(22) 1_555 . 1_555 N
C15 C16 C27 111.79(18) 1_555 . 1_555 N
C17 C16 C27 119.38(18) 1_555 . 1_555 N
C16 C17 C18 118.18(14) 1_555 . 1_555 N
C16 C17 H49 120.98(15) 1_555 . 1_555 N
C18 C17 H49 120.84(13) 1_555 . 1_555 N
C17 C18 C19 126.81(22) 1_555 . 1_555 N
C17 C18 C25 122.42(16) 1_555 . 1_555 N
C19 C18 C25 110.76(21) 1_555 . 1_555 N
C18 C19 O20 108.43(28) 1_555 . 1_555 N
C18 C19 C23 104.54(22) 1_555 . 1_555 N
C18 C19 H50 112.97(14) 1_555 . 1_555 N
O20 C19 C23 105.34(21) 1_555 . 1_555 N
O20 C19 H50 112.43(15) 1_555 . 1_555 N
C23 C19 H50 112.55(13) 1_555 . 1_555 N
C19 O20 B21 104.42(17) 1_555 . 1_555 N
C2 B21 O20 123.92(18) -1_665 . 1_555 N
C2 B21 O22 122.36(21) -1_665 . 1_555 N
O20 B21 O22 112.4(5) 1_555 . 1_555 N
B21 O22 C23 107.81(28) 1_555 . 1_555 N
C19 C23 O22 103.82(27) 1_555 . 1_555 N
C19 C23 C24 107.53(26) 1_555 . 1_555 N
C19 C23 H51 111.56(17) 1_555 . 1_555 N
O22 C23 C24 110.80(21) 1_555 . 1_555 N
O22 C23 H51 111.21(22) 1_555 . 1_555 N
C24 C23 H51 111.61(17) 1_555 . 1_555 N
C23 C24 C25 102.54(20) 1_555 . 1_555 N
C23 C24 C32 106.73(27) 1_555 . 1_555 N
C23 C24 C33 112.69(31) 1_555 . 1_555 N
C25 C24 C32 109.2(4) 1_555 . 1_555 N
C25 C24 C33 114.78(29) 1_555 . 1_555 N
C32 C24 C33 110.41(32) 1_555 . 1_555 N
C18 C25 C24 112.26(19) 1_555 . 1_555 N
C18 C25 C26 119.57(18) 1_555 . 1_555 N
C24 C25 C26 128.16(22) 1_555 . 1_555 N
C25 C26 C27 117.62(14) 1_555 . 1_555 N
C25 C26 H58 121.22(15) 1_555 . 1_555 N
C27 C26 H58 121.16(13) 1_555 . 1_555 N
C16 C27 C26 122.83(16) 1_555 . 1_555 N
C16 C27 C28 110.02(19) 1_555 . 1_555 N
C26 C27 C28 127.14(21) 1_555 . 1_555 N
C14 C28 C27 103.36(18) 1_555 . 1_555 N
C14 C28 O29 104.77(14) 1_555 . 1_555 N
C14 C28 H59 112.69(16) 1_555 . 1_555 N
C27 C28 O29 110.23(25) 1_555 . 1_555 N
C27 C28 H59 112.80(12) 1_555 . 1_555 N
O29 C28 H59 112.35(12) 1_555 . 1_555 N
B12 O29 C28 105.42(13) 1_555 . 1_555 N
C15 C30 H46 109.23(28) 1_555 . 1_555 N
C15 C30 H47 109.44(30) 1_555 . 1_555 N
C15 C30 H48 109.32(27) 1_555 . 1_555 N
H46 C30 H47 109.59(20) 1_555 . 1_555 N
H46 C30 H48 109.61(26) 1_555 . 1_555 N
H47 C30 H48 109.62(29) 1_555 . 1_555 N
C15 C31 H43 109.61(34) 1_555 . 1_555 N
C15 C31 H44 109.38(21) 1_555 . 1_555 N
C15 C31 H45 109.32(19) 1_555 . 1_555 N
H43 C31 H44 109.57(33) 1_555 . 1_555 N
H43 C31 H45 109.25(31) 1_555 . 1_555 N
H44 C31 H45 109.70(21) 1_555 . 1_555 N
C24 C32 H52 109.45(23) 1_555 . 1_555 N
C24 C32 H53 109.7(5) 1_555 . 1_555 N
C24 C32 H54 109.10(25) 1_555 . 1_555 N
H52 C32 H53 109.5(6) 1_555 . 1_555 N
H52 C32 H54 109.58(23) 1_555 . 1_555 N
H53 C32 H54 109.51(14) 1_555 . 1_555 N
C24 C33 H55 109.2(4) 1_555 . 1_555 N
C24 C33 H56 109.6(5) 1_555 . 1_555 N
C24 C33 H57 109.51(29) 1_555 . 1_555 N
H55 C33 H56 109.34(20) 1_555 . 1_555 N
H55 C33 H57 109.48(23) 1_555 . 1_555 N
H56 C33 H57 109.63(19) 1_555 . 1_555 N
####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 1521416'
_audit_update_record             
;
2016-12-08 deposited with the CCDC.
2017-01-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C72 H72 B4 Fe4 O8'
_chemical_formula_sum            'C72 H72 B4 Fe4 O8'
_chemical_melting_point          ?

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_diffrn_ambient_temperature      173(2)
_chemical_formula_weight         1331.93

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'
B B 0.0090 0.0039 '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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -y-1/2, z-1/2'

_cell_length_a                   13.2454(5)
_cell_length_b                   20.5430(8)
_cell_length_c                   22.8531(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6218.3(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    54618
_cell_measurement_theta_min      3.869
_cell_measurement_theta_max      68.244
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.423
_exptl_crystal_F_000             2768
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.050
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    7.791
_shelx_estimated_absorpt_T_min   0.697
_shelx_estimated_absorpt_T_max   0.860
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6967
_exptl_absorpt_correction_T_max  0.8598
_exptl_absorpt_process_details   'ABSCOR (Higashi, 1996)'
_exptl_absorpt_special_details   ?
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54186
_diffrn_source                   'rotating anode X-ray tube'
_diffrn_source_type              'Rigaku ultraX18'
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID IP area detector system'
_diffrn_measurement_method       'ω scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            54618
_diffrn_reflns_av_unetI/netI     0.1139
_diffrn_reflns_av_R_equivalents  0.1592
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         3.869
_diffrn_reflns_theta_max         68.244
_diffrn_reflns_theta_full        67.686
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             5681
_reflns_number_gt                2475
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'PROCESS-AUTO (Rigaku, 1998)'
_computing_cell_refinement       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_reduction        'PROCESS-AUTO (Rigaku, 1998)'
_computing_structure_solution    'SHELXS (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Mercury 3.9 (CCDC, 2016)'
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5681
_refine_ls_number_parameters     397
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2120
_refine_ls_R_factor_gt           0.1325
_refine_ls_wR_factor_ref         0.4094
_refine_ls_wR_factor_gt          0.3050
_refine_ls_goodness_of_fit_ref   1.172
_refine_ls_restrained_S_all      1.172
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
Fe39 Fe 0.24039(12) 0.19411(8) 0.59128(7) 0.0660(6) Uani 1 1 d . . . . .
Fe28 Fe -0.00114(12) -0.02671(8) 0.81377(7) 0.0686(6) Uani 1 1 d . . . . .
O11 O 0.2793(5) 0.3037(3) 0.7360(3) 0.0643(18) Uani 1 1 d . . . . .
O2 O 0.1641(5) -0.0151(3) 0.9513(3) 0.0644(18) Uani 1 1 d . . . . .
O18 O 0.0509(5) 0.0694(3) 0.9600(3) 0.0621(17) Uani 1 1 d . . . . .
C7 C 0.3143(8) 0.1997(5) 0.8548(4) 0.060(3) Uani 1 1 d . . . . .
C23 C -0.0072(7) -0.0300(4) 0.9016(4) 0.056(3) Uani 1 1 d . . . . .
O9 O 0.3718(5) 0.2096(3) 0.7525(3) 0.071(2) Uani 1 1 d . . . . .
C15 C 0.1573(8) 0.1933(5) 0.9100(4) 0.061(3) Uani 1 1 d . . . . .
H15 H 0.092059 0.209367 0.919479 0.073 Uiso 1 1 calc R U . . .
C14 C 0.2177(8) 0.2232(4) 0.8681(4) 0.057(3) Uani 1 1 d . . . . .
C16 C 0.1978(8) 0.1380(5) 0.9377(4) 0.060(2) Uani 1 1 d . . . . .
C6 C 0.3536(8) 0.1446(4) 0.8817(4) 0.062(3) Uani 1 1 d . . . . .
H6 H 0.418682 0.128629 0.871733 0.075 Uiso 1 1 calc R U . . .
C17 C 0.1458(7) 0.0946(5) 0.9811(4) 0.062(3) Uani 1 1 d . . . . .
H17 H 0.137433 0.116826 1.019711 0.075 Uiso 1 1 calc R U . . .
C38 C 0.3098(9) 0.2825(5) 0.6000(4) 0.065(3) Uani 1 1 d . . . . .
H38 H 0.279129 0.323914 0.605475 0.078 Uiso 1 1 calc R U . . .
C8 C 0.3614(9) 0.2415(5) 0.8091(4) 0.064(3) Uani 1 1 d . . . . .
H8 H 0.428333 0.258081 0.822850 0.077 Uiso 1 1 calc R U . . .
C19 C 0.3687(7) 0.0002(5) 0.9204(4) 0.064(3) Uani 1 1 d . . . . .
H19A H 0.386045 -0.037677 0.944460 0.096 Uiso 1 1 calc R U . . .
H19B H 0.320153 -0.012799 0.890191 0.096 Uiso 1 1 calc R U . . .
H19C H 0.429877 0.017184 0.901724 0.096 Uiso 1 1 calc R U . . .
C20 C 0.3933(8) 0.0712(5) 1.0094(4) 0.064(3) Uani 1 1 d . . . . .
H20A H 0.411042 0.031954 1.031449 0.097 Uiso 1 1 calc R U . . .
H20B H 0.454738 0.090961 0.993386 0.097 Uiso 1 1 calc R U . . .
H20C H 0.359799 0.102360 1.035468 0.097 Uiso 1 1 calc R U . . .
C24 C -0.1003(8) -0.0054(5) 0.8790(5) 0.068(3) Uani 1 1 d . . . . .
H24 H -0.128502 0.036089 0.887547 0.082 Uiso 1 1 calc R U . . .
C3 C 0.2175(7) 0.0339(5) 0.9862(5) 0.061(3) Uani 1 1 d . . . . .
H3 H 0.224923 0.019622 1.027834 0.073 Uiso 1 1 calc R U . . .
C35 C 0.3851(9) 0.1843(4) 0.6177(5) 0.069(3) Uani 1 1 d . . . . .
H35 H 0.413861 0.147869 0.637178 0.083 Uiso 1 1 calc R U . . .
C36 C 0.3802(9) 0.1926(5) 0.5565(5) 0.077(3) Uani 1 1 d . . . . .
H36 H 0.404184 0.162774 0.527915 0.093 Uiso 1 1 calc R U . . .
C4 C 0.3218(7) 0.0531(4) 0.9591(4) 0.056(2) Uani 1 1 d . . . . .
C34 C 0.3405(8) 0.2383(5) 0.6455(4) 0.066(3) Uani 1 1 d . . . . .
C5 C 0.2933(8) 0.1128(5) 0.9245(4) 0.059(3) Uani 1 1 d . . . . .
C13 C 0.1855(8) 0.2809(5) 0.8307(4) 0.063(3) Uani 1 1 d . . . . .
B1 B 0.0691(10) 0.0078(6) 0.9374(5) 0.061(3) Uani 1 1 d . . . . .
C25 C -0.1435(10) -0.0526(6) 0.8420(5) 0.085(4) Uani 1 1 d . . . . .
H25 H -0.205176 -0.048698 0.821046 0.102 Uiso 1 1 calc R U . . .
C43 C 0.1210(10) 0.1791(6) 0.5393(5) 0.086(4) Uani 1 1 d . . . . .
H43 H 0.112216 0.196215 0.501060 0.103 Uiso 1 1 calc R U . . .
C12 C 0.2878(9) 0.2987(5) 0.7986(4) 0.066(3) Uani 1 1 d . . . . .
H12 H 0.316482 0.339813 0.815078 0.079 Uiso 1 1 calc R U . . .
C26 C -0.0781(10) -0.1069(6) 0.8417(5) 0.084(3) Uani 1 1 d . . . . .
H26 H -0.087862 -0.145910 0.820071 0.101 Uiso 1 1 calc R U . . .
C37 C 0.3338(8) 0.2529(5) 0.5451(5) 0.078(3) Uani 1 1 d . . . . .
H37 H 0.320645 0.270802 0.507582 0.094 Uiso 1 1 calc R U . . .
C31 C 0.1378(11) -0.0184(7) 0.7760(6) 0.098(4) Uani 1 1 d . . . . .
H31 H 0.198078 -0.038021 0.790040 0.117 Uiso 1 1 calc R U . . .
C27 C 0.0050(8) -0.0933(5) 0.8793(4) 0.067(3) Uani 1 1 d . . . . .
H27 H 0.059215 -0.122070 0.887787 0.080 Uiso 1 1 calc R U . . .
B10 B 0.3290(9) 0.2509(6) 0.7109(6) 0.065(3) Uani 1 1 d . . . . .
C21 C 0.1046(8) 0.2599(6) 0.7878(5) 0.092(4) Uani 1 1 d . . . . .
H21A H 0.084120 0.297259 0.763880 0.139 Uiso 1 1 calc R U . . .
H21B H 0.131262 0.225551 0.762375 0.139 Uiso 1 1 calc R U . . .
H21C H 0.045965 0.243335 0.809324 0.139 Uiso 1 1 calc R U . . .
C30 C 0.0700(13) -0.0449(6) 0.7377(7) 0.099(4) Uani 1 1 d . . . . .
H30 H 0.076911 -0.086484 0.720060 0.119 Uiso 1 1 calc R U . . .
C41 C 0.1625(10) 0.1121(7) 0.6124(8) 0.102(4) Uani 1 1 d . . . . .
H41 H 0.187536 0.075509 0.633237 0.122 Uiso 1 1 calc R U . . .
C29 C -0.0104(10) -0.0028(8) 0.7281(5) 0.095(4) Uani 1 1 d . . . . .
H29 H -0.067641 -0.010683 0.704032 0.114 Uiso 1 1 calc R U . . .
C40 C 0.1163(10) 0.1674(7) 0.6371(6) 0.091(4) Uani 1 1 d . . . . .
H40 H 0.104303 0.174865 0.677558 0.110 Uiso 1 1 calc R U . . .
C22 C 0.1505(11) 0.3390(5) 0.8679(5) 0.106(5) Uani 1 1 d . . . . .
H22A H 0.204339 0.351415 0.895112 0.158 Uiso 1 1 calc R U . . .
H22B H 0.134945 0.375903 0.842181 0.158 Uiso 1 1 calc R U . . .
H22C H 0.089998 0.326899 0.889980 0.158 Uiso 1 1 calc R U . . .
C42 C 0.1647(10) 0.1208(6) 0.5528(7) 0.099(4) Uani 1 1 d . . . . .
H42 H 0.192192 0.090915 0.525328 0.118 Uiso 1 1 calc R U . . .
C32 C 0.1007(12) 0.0430(6) 0.7904(5) 0.090(4) Uani 1 1 d . . . . .
H32 H 0.132508 0.072923 0.816263 0.108 Uiso 1 1 calc R U . . .
C33 C 0.0096(9) 0.0540(7) 0.7610(6) 0.089(4) Uani 1 1 d . . . . .
H33 H -0.030901 0.092090 0.762835 0.107 Uiso 1 1 calc R U . . .
C44 C 0.0914(10) 0.2092(6) 0.5913(6) 0.094(4) Uani 1 1 d . . . . .
H44 H 0.060085 0.250560 0.594794 0.112 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
Fe39 C44 1.997(14) . ?
Fe39 C43 2.002(12) . ?
Fe39 C42 2.013(13) . ?
Fe39 C36 2.016(12) . ?
Fe39 C35 2.019(12) . ?
Fe39 C40 2.025(13) . ?
Fe39 C37 2.025(11) . ?
Fe39 C34 2.030(11) . ?
Fe39 C41 2.033(13) . ?
Fe39 C38 2.046(10) . ?
Fe28 C23 2.010(10) . ?
Fe28 C30 2.011(13) . ?
Fe28 C29 2.023(12) . ?
Fe28 C27 2.030(11) . ?
Fe28 C24 2.035(11) . ?
Fe28 C32 2.039(12) . ?
Fe28 C31 2.039(14) . ?
Fe28 C26 2.040(11) . ?
Fe28 C33 2.054(14) . ?
Fe28 C25 2.062(12) . ?
O11 B10 1.392(13) . ?
O11 C12 1.439(11) . ?
O2 B1 1.381(13) . ?
O2 C3 1.466(11) . ?
O18 B1 1.388(12) . ?
O18 C17 1.442(11) . ?
C7 C6 1.388(12) . ?
C7 C14 1.401(14) . ?
C7 C8 1.488(12) . ?
C23 C27 1.407(13) . ?
C23 C24 1.430(13) . ?
C23 B1 1.513(15) . ?
O9 B10 1.394(13) . ?
O9 C8 1.456(11) . ?
C15 C14 1.392(12) . ?
C15 C16 1.405(13) . ?
C15 H15 0.9500 . ?
C14 C13 1.522(13) . ?
C16 C5 1.400(14) . ?
C16 C17 1.501(12) . ?
C6 C5 1.422(12) . ?
C6 H6 0.9500 . ?
C17 C3 1.572(13) . ?
C17 H17 1.0000 . ?
C38 C37 1.430(13) . ?
C38 C34 1.440(13) . ?
C38 H38 0.9500 . ?
C8 C12 1.546(13) . ?
C8 H8 1.0000 . ?
C19 C4 1.535(12) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C4 1.535(12) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C24 C25 1.409(14) . ?
C24 H24 0.9500 . ?
C3 C4 1.564(13) . ?
C3 H3 1.0000 . ?
C35 C34 1.409(12) . ?
C35 C36 1.412(15) . ?
C35 H35 0.9500 . ?
C36 C37 1.407(13) . ?
C36 H36 0.9500 . ?
C4 C5 1.507(12) . ?
C34 B10 1.524(16) . ?
C13 C21 1.516(14) . ?
C13 C22 1.536(13) . ?
C13 C12 1.585(14) . ?
C25 C26 1.412(15) . ?
C25 H25 0.9500 . ?
C43 C42 1.365(15) . ?
C43 C44 1.395(15) . ?
C43 H43 0.9500 . ?
C12 H12 1.0000 . ?
C26 C27 1.423(14) . ?
C26 H26 0.9500 . ?
C37 H37 0.9500 . ?
C31 C30 1.367(17) . ?
C31 C32 1.394(17) . ?
C31 H31 0.9500 . ?
C27 H27 0.9500 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C30 C29 1.389(18) . ?
C30 H30 0.9500 . ?
C41 C42 1.375(18) . ?
C41 C40 1.407(17) . ?
C41 H41 0.9500 . ?
C29 C33 1.413(18) . ?
C29 H29 0.9500 . ?
C40 C44 1.393(16) . ?
C40 H40 0.9500 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C42 H42 0.9500 . ?
C32 C33 1.400(16) . ?
C32 H32 0.9500 . ?
C33 H33 0.9500 . ?
C44 H44 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
C44 Fe39 C43 40.8(4) . . ?
C44 Fe39 C42 67.9(5) . . ?
C43 Fe39 C42 39.8(4) . . ?
C44 Fe39 C36 155.5(5) . . ?
C43 Fe39 C36 119.3(5) . . ?
C42 Fe39 C36 105.9(5) . . ?
C44 Fe39 C35 162.3(5) . . ?
C43 Fe39 C35 155.8(5) . . ?
C42 Fe39 C35 121.9(5) . . ?
C36 Fe39 C35 41.0(4) . . ?
C44 Fe39 C40 40.5(5) . . ?
C43 Fe39 C40 67.9(5) . . ?
C42 Fe39 C40 67.6(5) . . ?
C36 Fe39 C40 161.1(5) . . ?
C35 Fe39 C40 126.0(5) . . ?
C44 Fe39 C37 120.8(5) . . ?
C43 Fe39 C37 105.4(5) . . ?
C42 Fe39 C37 121.6(6) . . ?
C36 Fe39 C37 40.7(4) . . ?
C35 Fe39 C37 68.6(4) . . ?
C40 Fe39 C37 157.9(5) . . ?
C44 Fe39 C34 125.2(5) . . ?
C43 Fe39 C34 161.4(5) . . ?
C42 Fe39 C34 158.1(5) . . ?
C36 Fe39 C34 69.4(4) . . ?
C35 Fe39 C34 40.7(4) . . ?
C40 Fe39 C34 109.6(4) . . ?
C37 Fe39 C34 69.6(4) . . ?
C44 Fe39 C41 68.1(5) . . ?
C43 Fe39 C41 67.2(5) . . ?
C42 Fe39 C41 39.7(5) . . ?
C36 Fe39 C41 123.2(5) . . ?
C35 Fe39 C41 109.1(5) . . ?
C40 Fe39 C41 40.6(5) . . ?
C37 Fe39 C41 158.1(6) . . ?
C34 Fe39 C41 123.8(5) . . ?
C44 Fe39 C38 107.8(5) . . ?
C43 Fe39 C38 123.4(5) . . ?
C42 Fe39 C38 158.7(5) . . ?
C36 Fe39 C38 68.9(4) . . ?
C35 Fe39 C38 68.5(4) . . ?
C40 Fe39 C38 123.7(5) . . ?
C37 Fe39 C38 41.1(4) . . ?
C34 Fe39 C38 41.4(4) . . ?
C41 Fe39 C38 160.1(6) . . ?
C23 Fe28 C30 151.1(6) . . ?
C23 Fe28 C29 166.6(6) . . ?
C30 Fe28 C29 40.3(5) . . ?
C23 Fe28 C27 40.8(4) . . ?
C30 Fe28 C27 119.6(5) . . ?
C29 Fe28 C27 151.6(6) . . ?
C23 Fe28 C24 41.4(4) . . ?
C30 Fe28 C24 167.2(6) . . ?
C29 Fe28 C24 128.2(5) . . ?
C27 Fe28 C24 68.3(4) . . ?
C23 Fe28 C32 108.1(4) . . ?
C30 Fe28 C32 66.1(5) . . ?
C29 Fe28 C32 67.5(6) . . ?
C27 Fe28 C32 129.8(5) . . ?
C24 Fe28 C32 117.9(5) . . ?
C23 Fe28 C31 117.5(5) . . ?
C30 Fe28 C31 39.4(5) . . ?
C29 Fe28 C31 68.0(5) . . ?
C27 Fe28 C31 109.4(5) . . ?
C24 Fe28 C31 151.0(5) . . ?
C32 Fe28 C31 40.0(5) . . ?
C23 Fe28 C26 68.9(4) . . ?
C30 Fe28 C26 110.8(5) . . ?
C29 Fe28 C26 117.9(5) . . ?
C27 Fe28 C26 40.9(4) . . ?
C24 Fe28 C26 67.8(5) . . ?
C32 Fe28 C26 168.5(6) . . ?
C31 Fe28 C26 130.6(6) . . ?
C23 Fe28 C33 128.0(5) . . ?
C30 Fe28 C33 67.1(5) . . ?
C29 Fe28 C33 40.6(5) . . ?
C27 Fe28 C33 166.9(5) . . ?
C24 Fe28 C33 107.5(5) . . ?
C32 Fe28 C33 40.0(4) . . ?
C31 Fe28 C33 67.8(5) . . ?
C26 Fe28 C33 150.4(5) . . ?
C23 Fe28 C25 69.1(4) . . ?
C30 Fe28 C25 130.6(6) . . ?
C29 Fe28 C25 108.0(5) . . ?
C27 Fe28 C25 68.4(4) . . ?
C24 Fe28 C25 40.2(4) . . ?
C32 Fe28 C25 150.2(6) . . ?
C31 Fe28 C25 168.1(6) . . ?
C26 Fe28 C25 40.3(4) . . ?
C33 Fe28 C25 117.1(5) . . ?
B10 O11 C12 108.5(8) . . ?
B1 O2 C3 109.4(8) . . ?
B1 O18 C17 107.5(8) . . ?
C6 C7 C14 121.8(9) . . ?
C6 C7 C8 128.6(10) . . ?
C14 C7 C8 109.6(8) . . ?
C27 C23 C24 107.1(9) . . ?
C27 C23 B1 126.4(9) . . ?
C24 C23 B1 126.1(9) . . ?
C27 C23 Fe28 70.4(6) . . ?
C24 C23 Fe28 70.2(6) . . ?
B1 C23 Fe28 119.7(7) . . ?
B10 O9 C8 107.1(8) . . ?
C14 C15 C16 116.5(10) . . ?
C14 C15 H15 121.7 . . ?
C16 C15 H15 121.7 . . ?
C15 C14 C7 121.5(9) . . ?
C15 C14 C13 124.7(9) . . ?
C7 C14 C13 113.8(8) . . ?
C5 C16 C15 123.2(9) . . ?
C5 C16 C17 109.7(9) . . ?
C15 C16 C17 127.0(10) . . ?
C7 C6 C5 117.9(10) . . ?
C7 C6 H6 121.0 . . ?
C5 C6 H6 121.0 . . ?
O18 C17 C16 113.1(8) . . ?
O18 C17 C3 105.4(7) . . ?
C16 C17 C3 104.1(8) . . ?
O18 C17 H17 111.3 . . ?
C16 C17 H17 111.3 . . ?
C3 C17 H17 111.3 . . ?
C37 C38 C34 107.6(9) . . ?
C37 C38 Fe39 68.7(6) . . ?
C34 C38 Fe39 68.7(6) . . ?
C37 C38 H38 126.2 . . ?
C34 C38 H38 126.2 . . ?
Fe39 C38 H38 128.0 . . ?
O9 C8 C7 113.8(8) . . ?
O9 C8 C12 105.2(8) . . ?
C7 C8 C12 106.5(9) . . ?
O9 C8 H8 110.4 . . ?
C7 C8 H8 110.4 . . ?
C12 C8 H8 110.4 . . ?
C4 C19 H19A 109.5 . . ?
C4 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C4 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C4 C20 H20A 109.5 . . ?
C4 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C4 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C25 C24 C23 108.9(10) . . ?
C25 C24 Fe28 70.9(7) . . ?
C23 C24 Fe28 68.4(6) . . ?
C25 C24 H24 125.6 . . ?
C23 C24 H24 125.6 . . ?
Fe28 C24 H24 126.7 . . ?
O2 C3 C4 112.6(8) . . ?
O2 C3 C17 102.3(8) . . ?
C4 C3 C17 107.7(7) . . ?
O2 C3 H3 111.3 . . ?
C4 C3 H3 111.3 . . ?
C17 C3 H3 111.3 . . ?
C34 C35 C36 109.4(10) . . ?
C34 C35 Fe39 70.1(7) . . ?
C36 C35 Fe39 69.4(7) . . ?
C34 C35 H35 125.3 . . ?
C36 C35 H35 125.3 . . ?
Fe39 C35 H35 126.9 . . ?
C37 C36 C35 108.0(10) . . ?
C37 C36 Fe39 70.0(7) . . ?
C35 C36 Fe39 69.6(7) . . ?
C37 C36 H36 126.0 . . ?
C35 C36 H36 126.0 . . ?
Fe39 C36 H36 126.0 . . ?
C5 C4 C20 110.5(7) . . ?
C5 C4 C19 112.0(8) . . ?
C20 C4 C19 110.7(8) . . ?
C5 C4 C3 101.1(8) . . ?
C20 C4 C3 108.1(8) . . ?
C19 C4 C3 114.0(8) . . ?
C35 C34 C38 106.8(9) . . ?
C35 C34 B10 128.2(9) . . ?
C38 C34 B10 125.0(9) . . ?
C35 C34 Fe39 69.2(7) . . ?
C38 C34 Fe39 69.9(6) . . ?
B10 C34 Fe39 127.5(7) . . ?
C16 C5 C6 119.1(9) . . ?
C16 C5 C4 114.5(9) . . ?
C6 C5 C4 126.5(9) . . ?
C21 C13 C14 109.9(9) . . ?
C21 C13 C22 111.5(10) . . ?
C14 C13 C22 112.4(8) . . ?
C21 C13 C12 111.7(8) . . ?
C14 C13 C12 101.5(8) . . ?
C22 C13 C12 109.6(9) . . ?
O2 B1 O18 112.5(10) . . ?
O2 B1 C23 124.0(9) . . ?
O18 B1 C23 123.6(9) . . ?
C24 C25 C26 107.3(11) . . ?
C24 C25 Fe28 68.8(7) . . ?
C26 C25 Fe28 69.0(7) . . ?
C24 C25 H25 126.3 . . ?
C26 C25 H25 126.3 . . ?
Fe28 C25 H25 127.4 . . ?
C42 C43 C44 108.4(12) . . ?
C42 C43 Fe39 70.6(8) . . ?
C44 C43 Fe39 69.4(8) . . ?
C42 C43 H43 125.8 . . ?
C44 C43 H43 125.8 . . ?
Fe39 C43 H43 125.8 . . ?
O11 C12 C8 105.0(8) . . ?
O11 C12 C13 114.2(9) . . ?
C8 C12 C13 107.0(8) . . ?
O11 C12 H12 110.1 . . ?
C8 C12 H12 110.1 . . ?
C13 C12 H12 110.1 . . ?
C25 C26 C27 108.5(11) . . ?
C25 C26 Fe28 70.7(7) . . ?
C27 C26 Fe28 69.2(6) . . ?
C25 C26 H26 125.8 . . ?
C27 C26 H26 125.8 . . ?
Fe28 C26 H26 125.9 . . ?
C36 C37 C38 108.1(10) . . ?
C36 C37 Fe39 69.3(7) . . ?
C38 C37 Fe39 70.2(6) . . ?
C36 C37 H37 125.9 . . ?
C38 C37 H37 125.9 . . ?
Fe39 C37 H37 126.1 . . ?
C30 C31 C32 106.3(14) . . ?
C30 C31 Fe28 69.2(8) . . ?
C32 C31 Fe28 70.0(9) . . ?
C30 C31 H31 126.9 . . ?
C32 C31 H31 126.9 . . ?
Fe28 C31 H31 125.5 . . ?
C23 C27 C26 108.2(10) . . ?
C23 C27 Fe28 68.9(6) . . ?
C26 C27 Fe28 69.9(7) . . ?
C23 C27 H27 125.9 . . ?
C26 C27 H27 125.9 . . ?
Fe28 C27 H27 126.9 . . ?
O11 B10 O9 112.7(10) . . ?
O11 B10 C34 125.7(10) . . ?
O9 B10 C34 121.7(10) . . ?
C13 C21 H21A 109.5 . . ?
C13 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C13 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C31 C30 C29 111.0(13) . . ?
C31 C30 Fe28 71.4(8) . . ?
C29 C30 Fe28 70.3(7) . . ?
C31 C30 H30 124.5 . . ?
C29 C30 H30 124.5 . . ?
Fe28 C30 H30 125.4 . . ?
C42 C41 C40 107.6(12) . . ?
C42 C41 Fe39 69.3(8) . . ?
C40 C41 Fe39 69.4(7) . . ?
C42 C41 H41 126.2 . . ?
C40 C41 H41 126.2 . . ?
Fe39 C41 H41 126.7 . . ?
C30 C29 C33 106.6(13) . . ?
C30 C29 Fe28 69.4(8) . . ?
C33 C29 Fe28 70.9(7) . . ?
C30 C29 H29 126.7 . . ?
C33 C29 H29 126.7 . . ?
Fe28 C29 H29 124.5 . . ?
C44 C40 C41 107.3(12) . . ?
C44 C40 Fe39 68.7(8) . . ?
C41 C40 Fe39 70.0(8) . . ?
C44 C40 H40 126.3 . . ?
C41 C40 H40 126.3 . . ?
Fe39 C40 H40 126.5 . . ?
C13 C22 H22A 109.5 . . ?
C13 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C13 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C43 C42 C41 109.1(13) . . ?
C43 C42 Fe39 69.7(7) . . ?
C41 C42 Fe39 71.0(8) . . ?
C43 C42 H42 125.4 . . ?
C41 C42 H42 125.4 . . ?
Fe39 C42 H42 125.5 . . ?
C31 C32 C33 109.6(13) . . ?
C31 C32 Fe28 70.0(8) . . ?
C33 C32 Fe28 70.6(8) . . ?
C31 C32 H32 125.2 . . ?
C33 C32 H32 125.2 . . ?
Fe28 C32 H32 125.8 . . ?
C32 C33 C29 106.6(13) . . ?
C32 C33 Fe28 69.4(8) . . ?
C29 C33 Fe28 68.5(8) . . ?
C32 C33 H33 126.7 . . ?
C29 C33 H33 126.7 . . ?
Fe28 C33 H33 126.9 . . ?
C40 C44 C43 107.5(13) . . ?
C40 C44 Fe39 70.8(8) . . ?
C43 C44 Fe39 69.8(8) . . ?
C40 C44 H44 126.2 . . ?
C43 C44 H44 126.2 . . ?
Fe39 C44 H44 124.8 . . ?

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
C16 C15 C14 C7 -0.7(14) . . . . ?
C16 C15 C14 C13 176.2(9) . . . . ?
C6 C7 C14 C15 1.6(15) . . . . ?
C8 C7 C14 C15 -179.4(8) . . . . ?
C6 C7 C14 C13 -175.6(9) . . . . ?
C8 C7 C14 C13 3.4(12) . . . . ?
C14 C15 C16 C5 -0.4(14) . . . . ?
C14 C15 C16 C17 -175.5(9) . . . . ?
C14 C7 C6 C5 -1.2(14) . . . . ?
C8 C7 C6 C5 179.9(9) . . . . ?
B1 O18 C17 C16 96.4(10) . . . . ?
B1 O18 C17 C3 -16.7(10) . . . . ?
C5 C16 C17 O18 -121.4(9) . . . . ?
C15 C16 C17 O18 54.3(13) . . . . ?
C5 C16 C17 C3 -7.4(11) . . . . ?
C15 C16 C17 C3 168.2(9) . . . . ?
B10 O9 C8 C7 128.1(10) . . . . ?
B10 O9 C8 C12 12.0(10) . . . . ?
C6 C7 C8 O9 68.8(14) . . . . ?
C14 C7 C8 O9 -110.3(10) . . . . ?
C6 C7 C8 C12 -175.8(10) . . . . ?
C14 C7 C8 C12 5.2(11) . . . . ?
C27 C23 C24 C25 -1.4(12) . . . . ?
B1 C23 C24 C25 172.5(10) . . . . ?
Fe28 C23 C24 C25 59.6(8) . . . . ?
C27 C23 C24 Fe28 -61.0(7) . . . . ?
B1 C23 C24 Fe28 112.9(11) . . . . ?
B1 O2 C3 C4 -125.0(9) . . . . ?
B1 O2 C3 C17 -9.8(10) . . . . ?
O18 C17 C3 O2 16.0(9) . . . . ?
C16 C17 C3 O2 -103.3(8) . . . . ?
O18 C17 C3 C4 134.8(8) . . . . ?
C16 C17 C3 C4 15.5(10) . . . . ?
C34 C35 C36 C37 0.9(13) . . . . ?
Fe39 C35 C36 C37 59.7(8) . . . . ?
C34 C35 C36 Fe39 -58.7(8) . . . . ?
O2 C3 C4 C5 95.0(8) . . . . ?
C17 C3 C4 C5 -17.0(10) . . . . ?
O2 C3 C4 C20 -149.0(8) . . . . ?
C17 C3 C4 C20 99.1(9) . . . . ?
O2 C3 C4 C19 -25.4(11) . . . . ?
C17 C3 C4 C19 -137.4(8) . . . . ?
C36 C35 C34 C38 -1.7(13) . . . . ?
Fe39 C35 C34 C38 -60.1(7) . . . . ?
C36 C35 C34 B10 -179.6(11) . . . . ?
Fe39 C35 C34 B10 122.0(11) . . . . ?
C36 C35 C34 Fe39 58.3(8) . . . . ?
C37 C38 C34 C35 1.9(13) . . . . ?
Fe39 C38 C34 C35 59.6(7) . . . . ?
C37 C38 C34 B10 179.8(10) . . . . ?
Fe39 C38 C34 B10 -122.4(11) . . . . ?
C37 C38 C34 Fe39 -57.8(8) . . . . ?
C15 C16 C5 C6 0.7(15) . . . . ?
C17 C16 C5 C6 176.5(8) . . . . ?
C15 C16 C5 C4 -179.7(9) . . . . ?
C17 C16 C5 C4 -3.9(12) . . . . ?
C7 C6 C5 C16 0.1(14) . . . . ?
C7 C6 C5 C4 -179.4(9) . . . . ?
C20 C4 C5 C16 -101.0(10) . . . . ?
C19 C4 C5 C16 135.0(9) . . . . ?
C3 C4 C5 C16 13.2(11) . . . . ?
C20 C4 C5 C6 78.5(12) . . . . ?
C19 C4 C5 C6 -45.4(13) . . . . ?
C3 C4 C5 C6 -167.2(9) . . . . ?
C15 C14 C13 C21 -68.8(12) . . . . ?
C7 C14 C13 C21 108.3(10) . . . . ?
C15 C14 C13 C22 55.9(14) . . . . ?
C7 C14 C13 C22 -127.0(10) . . . . ?
C15 C14 C13 C12 172.8(9) . . . . ?
C7 C14 C13 C12 -10.1(11) . . . . ?
C3 O2 B1 O18 -0.2(12) . . . . ?
C3 O2 B1 C23 180.0(10) . . . . ?
C17 O18 B1 O2 11.2(12) . . . . ?
C17 O18 B1 C23 -168.9(10) . . . . ?
C27 C23 B1 O2 2.2(18) . . . . ?
C24 C23 B1 O2 -170.5(10) . . . . ?
Fe28 C23 B1 O2 -84.3(12) . . . . ?
C27 C23 B1 O18 -177.6(10) . . . . ?
C24 C23 B1 O18 9.6(17) . . . . ?
Fe28 C23 B1 O18 95.9(11) . . . . ?
C23 C24 C25 C26 0.4(13) . . . . ?
Fe28 C24 C25 C26 58.4(8) . . . . ?
C23 C24 C25 Fe28 -58.0(7) . . . . ?
B10 O11 C12 C8 7.5(10) . . . . ?
B10 O11 C12 C13 -109.3(10) . . . . ?
O9 C8 C12 O11 -11.9(10) . . . . ?
C7 C8 C12 O11 -133.0(8) . . . . ?
O9 C8 C12 C13 109.8(8) . . . . ?
C7 C8 C12 C13 -11.3(11) . . . . ?
C21 C13 C12 O11 11.2(12) . . . . ?
C14 C13 C12 O11 128.3(8) . . . . ?
C22 C13 C12 O11 -112.8(9) . . . . ?
C21 C13 C12 C8 -104.5(10) . . . . ?
C14 C13 C12 C8 12.5(10) . . . . ?
C22 C13 C12 C8 131.5(9) . . . . ?
C24 C25 C26 C27 0.7(13) . . . . ?
Fe28 C25 C26 C27 59.1(8) . . . . ?
C24 C25 C26 Fe28 -58.3(8) . . . . ?
C35 C36 C37 C38 0.2(13) . . . . ?
Fe39 C36 C37 C38 59.7(8) . . . . ?
C35 C36 C37 Fe39 -59.5(8) . . . . ?
C34 C38 C37 C36 -1.3(13) . . . . ?
Fe39 C38 C37 C36 -59.1(8) . . . . ?
C34 C38 C37 Fe39 57.8(8) . . . . ?
C24 C23 C27 C26 1.9(12) . . . . ?
B1 C23 C27 C26 -172.0(10) . . . . ?
Fe28 C23 C27 C26 -59.0(7) . . . . ?
C24 C23 C27 Fe28 60.9(7) . . . . ?
B1 C23 C27 Fe28 -113.0(11) . . . . ?
C25 C26 C27 C23 -1.6(13) . . . . ?
Fe28 C26 C27 C23 58.4(7) . . . . ?
C25 C26 C27 Fe28 -60.0(8) . . . . ?
C12 O11 B10 O9 -0.1(12) . . . . ?
C12 O11 B10 C34 -178.3(10) . . . . ?
C8 O9 B10 O11 -7.9(11) . . . . ?
C8 O9 B10 C34 170.4(10) . . . . ?
C35 C34 B10 O11 -176.3(10) . . . . ?
C38 C34 B10 O11 6.2(18) . . . . ?
Fe39 C34 B10 O11 -84.3(13) . . . . ?
C35 C34 B10 O9 5.7(17) . . . . ?
C38 C34 B10 O9 -171.8(10) . . . . ?
Fe39 C34 B10 O9 97.7(12) . . . . ?
C32 C31 C30 C29 -1.2(15) . . . . ?
Fe28 C31 C30 C29 59.3(9) . . . . ?
C32 C31 C30 Fe28 -60.5(9) . . . . ?
C31 C30 C29 C33 1.6(15) . . . . ?
Fe28 C30 C29 C33 61.6(9) . . . . ?
C31 C30 C29 Fe28 -60.0(10) . . . . ?
C42 C41 C40 C44 -0.2(15) . . . . ?
Fe39 C41 C40 C44 58.7(9) . . . . ?
C42 C41 C40 Fe39 -59.0(9) . . . . ?
C44 C43 C42 C41 0.9(16) . . . . ?
Fe39 C43 C42 C41 60.2(10) . . . . ?
C44 C43 C42 Fe39 -59.3(9) . . . . ?
C40 C41 C42 C43 -0.4(15) . . . . ?
Fe39 C41 C42 C43 -59.5(10) . . . . ?
C40 C41 C42 Fe39 59.0(9) . . . . ?
C30 C31 C32 C33 0.3(15) . . . . ?
Fe28 C31 C32 C33 -59.7(9) . . . . ?
C30 C31 C32 Fe28 60.0(9) . . . . ?
C31 C32 C33 C29 0.6(14) . . . . ?
Fe28 C32 C33 C29 -58.7(9) . . . . ?
C31 C32 C33 Fe28 59.3(9) . . . . ?
C30 C29 C33 C32 -1.4(14) . . . . ?
Fe28 C29 C33 C32 59.3(9) . . . . ?
C30 C29 C33 Fe28 -60.6(9) . . . . ?
C41 C40 C44 C43 0.8(15) . . . . ?
Fe39 C40 C44 C43 60.4(9) . . . . ?
C41 C40 C44 Fe39 -59.6(9) . . . . ?
C42 C43 C44 C40 -1.1(15) . . . . ?
Fe39 C43 C44 C40 -61.1(9) . . . . ?
C42 C43 C44 Fe39 60.0(10) . . . . ?

_refine_diff_density_max         0.612
_refine_diff_density_min         -1.159
_refine_diff_density_rms         0.152

_vrf_PLAT084_global              
;
PROBLEM : High wR2 Value (i.e. > 0.25) ................... 0.41 Report
RESPONSE : Becase the single crystal is very small, the statistics of the data 
are not good which leads high reliability facotrs.
;

_vrf_PLAT234_global              
;
PROBLEM : Large Hirshfeld Difference C30    --  C31     ..       0.26 Ang.  
RESPONSE : Becase the single crystal is very small, the statistics of the data 
are not good which leads some unreasonable displacement paraemters.
;

_vrf_PLAT341_global              
;
PROBLEM : Low Bond Precision on  C-C Bonds ...............    0.01568 Ang.   
RESPONSE : Becase the single crystal is very small, the statistics of the data 
are not good which leads a low bond precision for C-C bonds.
;

_vrf_PLAT973_global              
;
PROBLEM : Check Calcd Positive Residual Density on    Fe28       1.78 eA-3 
PROBLEM : Check Calcd Positive Residual Density on    Fe39       1.54 eA-3  
RESPONSE : Becase the single crystal is very small, the statistics of the data 
are not good which leads noisy electron density distributions.
The core metals are definitly Fe, and there is no problem in the atom assignment.
;

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_h-m   'P b c a'
_symmetry_int_tables_number      61
_chemical_absolute_configuration ?

