#------------------------------------------------------------------------------
#$Date: 2024-05-05 06:52:04 +0300 (Sun, 05 May 2024) $
#$Revision: 291679 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/30/7063091.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7063091
loop_
_publ_author_name
'Purushothaman, Palani'
'Mohanapriya, Devarasu'
'Thenmozhi, Kathavarayan'
'Karpagam, Subramanian'
_publ_section_title
;
 Designing a ferrocene biphenyl pyridine modified electrode for the
 non-enzymatic electrochemical detection of catechol
;
_journal_issue                   15
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              6893
_journal_page_last               6901
_journal_paper_doi               10.1039/D4NJ00710G
_journal_volume                  48
_journal_year                    2024
_chemical_formula_moiety         '0.5(C30 H22 Fe N2), 0.5(C30 H23 Fe N2)'
_chemical_formula_sum            'C30 H22.5 Fe N2'
_chemical_formula_weight         466.85
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2023-06-09
_audit_creation_method
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_audit_update_record
;
2023-06-19 deposited with the CCDC.	2024-03-12 downloaded from the CCDC.
;
_cell_angle_alpha                94.760(2)
_cell_angle_beta                 98.914(2)
_cell_angle_gamma                105.686(2)
_cell_formula_units_Z            4
_cell_length_a                   10.3385(7)
_cell_length_b                   11.3107(8)
_cell_length_c                   20.2487(14)
_cell_measurement_reflns_used    4290
_cell_measurement_temperature    300.00
_cell_measurement_theta_max      17.54
_cell_measurement_theta_min      2.37
_cell_volume                     2232.6(3)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_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)'
_diffrn_ambient_temperature      300.00
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1441
_diffrn_reflns_av_unetI/netI     0.1255
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            55794
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.041
_diffrn_reflns_theta_max         25.041
_diffrn_reflns_theta_min         1.886
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.697
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6670
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1280 before and 0.0819 after correction.
The Ratio of minimum to maximum transmission is 0.8951.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.389
_exptl_crystal_description       block
_exptl_crystal_F_000             970
_exptl_crystal_size_max          0.238
_exptl_crystal_size_mid          0.133
_exptl_crystal_size_min          0.032
_refine_diff_density_max         0.302
_refine_diff_density_min         -0.282
_refine_diff_density_rms         0.061
_refine_ls_extinction_coef       0.0005(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     596
_refine_ls_number_reflns         7894
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.1826
_refine_ls_R_factor_gt           0.0662
_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)+(0.0289P)²+2.0662P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0987
_refine_ls_wR_factor_ref         0.1368
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3680
_reflns_number_total             7894
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4nj00710g1.cif
_cod_data_source_block           fe2phpy_080623_0m_a
_cod_depositor_comments          'Adding full bibliography for 7063091.cif.'
_cod_original_formula_sum        'C30 H22.50 Fe N2'
_cod_database_code               7063091
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C00C(H00C), C00D(H00D), N00I(H00I), C00J(H00J), C00K(H00K), C00L(H00L),
 C00M(H00M), C00N(H00N), C00O(H00O), C00R(H00R), C00S(H00S), C00U(H00U),
 C00V(H00V), C00X(H00X), C010(H010), C011(H011), C012(H012), C013(H013),
 C014(H014), C015(H015), C016(H016), C017(H017), C018(H018), C019(H019),
 C01A(H01A), C01B(H01B), C01C(H01C), C01D(H01D), C01E(H01E), C01F(H01F),
 C01G(H01G), C01H(H01H), C01I(H01I), C01J(H01J), C01K(H01K), C01L(H01L),
 C01M(H01M), C01N(H01N), C01O(H01O), C01P(H01P), C01Q(H01Q), C01R(H01R),
 C01S(H01S), C01T(H01T), C01U(H01U)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe01 Fe 0.14943(7) 0.92747(6) 1.39879(4) 0.0511(3) Uani 1 1 d . . . . .
Fe02 Fe 0.96566(8) 0.14343(7) 0.12096(4) 0.0602(3) Uani 1 1 d . . . . .
N1 N 0.3744(5) 0.2379(4) 0.8339(3) 0.0706(14) Uani 1 1 d . . . . .
C004 C 0.8230(5) 0.3050(5) 0.3764(2) 0.0491(13) Uani 1 1 d . . . . .
C005 C 0.1973(5) 0.6133(4) 1.1757(3) 0.0509(14) Uani 1 1 d . . . . .
C006 C 0.2467(5) 0.5582(4) 1.1202(3) 0.0525(14) Uani 1 1 d . . . . .
C007 C 0.4699(6) 0.5299(6) 0.6798(3) 0.0579(15) Uani 1 1 d . . . . .
C008 C 0.0964(5) 0.7087(4) 1.2851(3) 0.0495(13) Uani 1 1 d . . . . .
C009 C 0.6531(5) 0.4557(5) 0.5341(2) 0.0497(13) Uani 1 1 d . . . . .
C00A C 0.7645(5) 0.3584(5) 0.4293(2) 0.0492(13) Uani 1 1 d . . . . .
C00B C 0.3240(5) 0.4282(5) 1.0136(3) 0.0562(14) Uani 1 1 d . . . . .
C00C C 0.0843(5) 0.7468(5) 1.4117(3) 0.0588(15) Uani 1 1 d . . . . .
H00C H 0.139030 0.698986 1.428587 0.071 Uiso 1 1 calc R U . . .
C00D C 0.2493(6) 0.5120(5) 1.0022(3) 0.0624(16) Uani 1 1 d . . . . .
H00D H 0.224195 0.526672 0.958155 0.075 Uiso 1 1 calc R U . . .
N00E N 0.3991(5) 0.2232(5) 0.6141(2) 0.0834(16) Uani 1 1 d . . . . .
C00F C 0.4471(6) 0.3290(7) 0.6175(3) 0.0620(16) Uani 1 1 d . . . . .
C00G C 0.5116(6) 0.4592(5) 0.6256(3) 0.0548(14) Uani 1 1 d . . . . .
C00H C 0.0490(5) 0.7610(4) 1.3424(3) 0.0513(14) Uani 1 1 d . . . . .
N00I N 0.5434(5) 0.6473(6) 0.6972(3) 0.0832(15) Uani 1 1 d . . . . .
H00I H 0.610962 0.678228 0.677857 0.100 Uiso 1 1 calc R U . . .
C00J C 0.5900(5) 0.3372(5) 0.4986(3) 0.0543(14) Uani 1 1 d . . . . .
H00J H 0.509988 0.288677 0.509383 0.065 Uiso 1 1 calc R U . . .
C00K C 0.6451(6) 0.2917(5) 0.4478(3) 0.0574(15) Uani 1 1 d . . . . .
H00K H 0.600220 0.212921 0.425020 0.069 Uiso 1 1 calc R U . . .
C00L C 0.6036(5) 0.5099(5) 0.5889(3) 0.0553(14) Uani 1 1 d . . . . .
H00L H 0.642767 0.594872 0.600519 0.066 Uiso 1 1 calc R U . . .
C00M C 0.7865(6) 0.1795(5) 0.3561(3) 0.0670(16) Uani 1 1 d . . . . .
H00M H 0.723417 0.127286 0.376752 0.080 Uiso 1 1 calc R U . . .
C00N C 0.3537(5) 0.3590(5) 0.9566(3) 0.0609(15) Uani 1 1 d . . . . .
H00N H 0.335060 0.387465 0.915459 0.073 Uiso 1 1 calc R U . . .
C00O C 0.2113(6) 0.5738(5) 1.0533(3) 0.0659(16) Uani 1 1 d . . . . .
H00O H 0.160096 0.628140 1.042819 0.079 Uiso 1 1 calc R U . . .
C00P C 0.9947(6) 0.1417(6) 0.2235(3) 0.0594(15) Uani 1 1 d . . . . .
C00Q C 0.9346(6) 0.2011(6) 0.2743(3) 0.0583(15) Uani 1 1 d . . . . .
C00R C 0.7705(5) 0.5243(5) 0.5137(3) 0.0569(15) Uani 1 1 d . . . . .
H00R H 0.814405 0.604299 0.535186 0.068 Uiso 1 1 calc R U . . .
C00S C 0.3300(5) 0.4803(5) 1.1319(3) 0.0621(15) Uani 1 1 d . . . . .
H00S H 0.360934 0.470298 1.176098 0.075 Uiso 1 1 calc R U . . .
C00T C 0.4308(6) 0.2028(5) 1.0123(3) 0.0680(17) Uani 1 1 d . . . . .
C00U C 0.0864(6) 0.6598(5) 1.1662(3) 0.0742(18) Uani 1 1 d . . . . .
H00U H 0.043092 0.659819 1.122347 0.089 Uiso 1 1 calc R U . . .
C00V C -0.0515(5) 0.8750(5) 1.4060(3) 0.0665(16) Uani 1 1 d . . . . .
H00V H -0.102409 0.926752 1.418295 0.080 Uiso 1 1 calc R U . . .
C00W C 0.4031(5) 0.2620(5) 0.9537(3) 0.0566(15) Uani 1 1 d . . . . .
C00X C 0.8231(5) 0.4772(5) 0.4627(3) 0.0585(15) Uani 1 1 d . . . . .
H00X H 0.900692 0.526778 0.450294 0.070 Uiso 1 1 calc R U . . .
C00Y C 0.4326(6) 0.2076(5) 0.8909(3) 0.0576(15) Uani 1 1 d . . . . .
N00Z N 0.4486(6) 0.1498(5) 1.0568(3) 0.0941(18) Uani 1 1 d . . . . .
C010 C 0.2046(6) 0.6608(5) 1.2953(3) 0.0721(17) Uani 1 1 d . . . . .
H010 H 0.246332 0.659579 1.339208 0.087 Uiso 1 1 calc R U . . .
C011 C 0.3676(6) 0.4184(5) 1.0808(3) 0.0682(16) Uani 1 1 d . . . . .
H011 H 0.423978 0.368350 1.091274 0.082 Uiso 1 1 calc R U . . .
C012 C 0.0224(6) 0.8172(5) 1.4499(3) 0.0642(16) Uani 1 1 d . . . . .
H012 H 0.029254 0.824177 1.496486 0.077 Uiso 1 1 calc R U . . .
C013 C -0.0356(5) 0.8413(5) 1.3404(3) 0.0598(15) Uani 1 1 d . . . . .
H013 H -0.074298 0.867297 1.301703 0.072 Uiso 1 1 calc R U . . .
C014 C 1.1198(6) 0.1966(6) 0.2021(3) 0.0728(17) Uani 1 1 d . . . . .
H014 H 1.175558 0.277018 0.216368 0.087 Uiso 1 1 calc R U . . .
C015 C 0.9733(6) 0.3257(6) 0.2951(3) 0.0697(17) Uani 1 1 d . . . . .
H015 H 1.038060 0.377633 0.275231 0.084 Uiso 1 1 calc R U . . .
C016 C 0.0376(6) 0.7063(5) 1.2189(3) 0.0724(17) Uani 1 1 d . . . . .
H016 H -0.037325 0.736851 1.209636 0.087 Uiso 1 1 calc R U . . .
C017 C 0.2539(6) 0.6141(5) 1.2427(3) 0.0728(17) Uani 1 1 d . . . . .
H017 H 0.327616 0.582019 1.252256 0.087 Uiso 1 1 calc R U . . .
C018 C 0.5140(6) 0.1297(5) 0.8921(3) 0.0739(17) Uani 1 1 d . . . . .
H018 H 0.551588 0.109701 0.932947 0.089 Uiso 1 1 calc R U . . .
C019 C 0.2450(7) 1.1036(5) 1.4423(4) 0.0764(19) Uani 1 1 d . . . . .
H019 H 0.209862 1.149751 1.471239 0.092 Uiso 1 1 calc R U . . .
C01A C 0.8399(6) 0.1277(5) 0.3062(3) 0.0724(17) Uani 1 1 d . . . . .
H01A H 0.811586 0.042282 0.294020 0.087 Uiso 1 1 calc R U . . .
C01B C 0.3652(7) 0.4812(6) 0.7103(3) 0.0761(18) Uani 1 1 d . . . . .
H01B H 0.313789 0.398936 0.697577 0.091 Uiso 1 1 calc R U . . .
C01C C 0.9194(6) 0.3769(5) 0.3446(3) 0.0687(17) Uani 1 1 d . . . . .
H01C H 0.948657 0.462268 0.356929 0.082 Uiso 1 1 calc R U . . .
C01D C 0.9430(6) 0.0194(6) 0.1885(3) 0.0732(17) Uani 1 1 d . . . . .
H01D H 0.861714 -0.038205 0.191975 0.088 Uiso 1 1 calc R U . . .
C01E C 1.1454(7) 0.1094(8) 0.1557(3) 0.086(2) Uani 1 1 d . . . . .
H01E H 1.220551 0.121878 0.134399 0.103 Uiso 1 1 calc R U . . .
C01F C 1.0367(8) 0.0006(7) 0.1475(3) 0.083(2) Uani 1 1 d . . . . .
H01F H 1.027660 -0.072031 0.119783 0.100 Uiso 1 1 calc R U . . .
C01G C 0.3249(7) 1.0293(7) 1.4608(4) 0.083(2) Uani 1 1 d . . . . .
H01G H 0.354910 1.017041 1.504685 0.099 Uiso 1 1 calc R U . . .
C01H C 0.4012(7) 0.1893(6) 0.7769(3) 0.0832(19) Uani 1 1 d . . . . .
H01H H 0.361493 0.209237 0.736553 0.100 Uiso 1 1 calc R U . . .
C01I C 0.4081(8) 0.6730(8) 0.7778(3) 0.088(2) Uani 1 1 d . . . . .
H01I H 0.387956 0.723130 0.811143 0.106 Uiso 1 1 calc R U . . .
C01J C 0.9579(8) 0.2945(7) 0.0764(4) 0.091(2) Uani 1 1 d . . . . .
H01J H 1.015913 0.374071 0.090751 0.109 Uiso 1 1 calc R U . . .
C01K C 0.7812(7) 0.1221(7) 0.0626(4) 0.085(2) Uani 1 1 d . . . . .
H01K H 0.699087 0.065665 0.065989 0.102 Uiso 1 1 calc R U . . .
C01L C 0.9782(8) 0.2064(10) 0.0306(4) 0.098(2) Uani 1 1 d . . . . .
H01L H 1.052551 0.216548 0.008768 0.118 Uiso 1 1 calc R U . . .
C01M C 0.8341(8) 0.2422(8) 0.0975(3) 0.0835(19) Uani 1 1 d . . . . .
H01M H 0.794923 0.279806 0.128424 0.100 Uiso 1 1 calc R U . . .
C01N C 0.4824(8) 0.1127(7) 0.7735(4) 0.093(2) Uani 1 1 d . . . . .
H01N H 0.498181 0.082811 0.732201 0.112 Uiso 1 1 calc R U . . .
C01O C 0.3333(7) 0.5520(8) 0.7604(4) 0.095(2) Uani 1 1 d . . . . .
H01O H 0.261661 0.517873 0.782073 0.114 Uiso 1 1 calc R U . . .
C01P C 0.3529(7) 0.9767(7) 1.4044(7) 0.108(3) Uani 1 1 d . . . . .
H01P H 0.404777 0.921227 1.403033 0.129 Uiso 1 1 calc R U . . .
C01Q C 0.5396(7) 0.0814(6) 0.8323(4) 0.090(2) Uani 1 1 d . . . . .
H01Q H 0.594721 0.028569 0.832106 0.108 Uiso 1 1 calc R U . . .
C01R C 0.2935(10) 1.0175(9) 1.3506(4) 0.113(4) Uani 1 1 d . . . . .
H01R H 0.297438 0.995367 1.305892 0.136 Uiso 1 1 calc R U . . .
C01S C 0.2256(7) 1.0980(7) 1.3732(5) 0.095(2) Uani 1 1 d . . . . .
H01S H 0.176348 1.140333 1.346727 0.114 Uiso 1 1 calc R U . . .
C01T C 0.5112(8) 0.7181(6) 0.7457(4) 0.091(2) Uani 1 1 d . . . . .
H01T H 0.562295 0.800685 0.757148 0.109 Uiso 1 1 calc R U . . .
C01U C 0.8702(10) 0.1019(7) 0.0229(3) 0.094(2) Uani 1 1 d . . . . .
H01U H 0.859239 0.028888 -0.004956 0.113 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
C00C Fe01 C00H 41.18(18) . . ?
C00C Fe01 C00V 68.2(2) . . ?
C00C Fe01 C012 40.57(19) . . ?
C00C Fe01 C013 68.4(2) . . ?
C00C Fe01 C01G 115.9(3) . . ?
C00V Fe01 C00H 68.7(2) . . ?
C012 Fe01 C00H 68.8(2) . . ?
C012 Fe01 C00V 40.3(2) . . ?
C012 Fe01 C013 67.9(2) . . ?
C012 Fe01 C01G 111.5(3) . . ?
C013 Fe01 C00H 40.93(19) . . ?
C013 Fe01 C00V 40.27(19) . . ?
C013 Fe01 C01G 173.3(3) . . ?
C019 Fe01 C00C 147.1(3) . . ?
C019 Fe01 C00H 171.7(3) . . ?
C019 Fe01 C00V 112.1(2) . . ?
C019 Fe01 C012 117.4(3) . . ?
C019 Fe01 C013 134.5(3) . . ?
C019 Fe01 C01G 39.3(2) . . ?
C01G Fe01 C00H 145.7(3) . . ?
C01G Fe01 C00V 135.1(3) . . ?
C01P Fe01 C00C 109.0(3) . . ?
C01P Fe01 C00H 114.1(3) . . ?
C01P Fe01 C00V 172.6(4) . . ?
C01P Fe01 C012 133.2(4) . . ?
C01P Fe01 C013 146.1(4) . . ?
C01P Fe01 C019 66.2(3) . . ?
C01P Fe01 C01G 39.1(3) . . ?
C01P Fe01 C01S 66.5(3) . . ?
C01R Fe01 C00C 131.4(4) . . ?
C01R Fe01 C00H 107.9(3) . . ?
C01R Fe01 C00V 147.7(4) . . ?
C01R Fe01 C012 170.7(5) . . ?
C01R Fe01 C013 115.8(3) . . ?
C01R Fe01 C019 66.7(3) . . ?
C01R Fe01 C01G 65.9(3) . . ?
C01R Fe01 C01P 39.2(3) . . ?
C01R Fe01 C01S 40.1(3) . . ?
C01S Fe01 C00C 170.8(4) . . ?
C01S Fe01 C00H 132.1(3) . . ?
C01S Fe01 C00V 117.3(3) . . ?
C01S Fe01 C012 148.2(4) . . ?
C01S Fe01 C013 110.4(3) . . ?
C01S Fe01 C019 39.8(2) . . ?
C01S Fe01 C01G 66.3(3) . . ?
C014 Fe02 C00P 40.9(2) . . ?
C014 Fe02 C01D 68.4(2) . . ?
C014 Fe02 C01E 40.7(2) . . ?
C014 Fe02 C01L 123.8(3) . . ?
C014 Fe02 C01U 159.3(3) . . ?
C01D Fe02 C00P 40.69(19) . . ?
C01E Fe02 C00P 68.9(2) . . ?
C01E Fe02 C01D 68.6(3) . . ?
C01E Fe02 C01U 123.5(3) . . ?
C01F Fe02 C00P 68.5(2) . . ?
C01F Fe02 C014 68.1(3) . . ?
C01F Fe02 C01D 40.8(2) . . ?
C01F Fe02 C01E 40.5(2) . . ?
C01F Fe02 C01L 122.5(3) . . ?
C01F Fe02 C01U 108.6(3) . . ?
C01J Fe02 C00P 123.8(3) . . ?
C01J Fe02 C014 107.8(3) . . ?
C01J Fe02 C01D 160.2(4) . . ?
C01J Fe02 C01E 122.1(3) . . ?
C01J Fe02 C01F 157.6(4) . . ?
C01J Fe02 C01K 67.6(3) . . ?
C01J Fe02 C01L 40.1(2) . . ?
C01J Fe02 C01U 67.0(3) . . ?
C01K Fe02 C00P 123.6(3) . . ?
C01K Fe02 C014 159.5(3) . . ?
C01K Fe02 C01D 108.7(3) . . ?
C01K Fe02 C01E 159.0(4) . . ?
C01K Fe02 C01F 123.9(3) . . ?
C01K Fe02 C01L 66.5(3) . . ?
C01K Fe02 C01U 39.3(2) . . ?
C01L Fe02 C00P 160.0(4) . . ?
C01L Fe02 C01D 158.1(4) . . ?
C01L Fe02 C01E 107.7(3) . . ?
C01L Fe02 C01U 39.4(2) . . ?
C01M Fe02 C00P 107.6(2) . . ?
C01M Fe02 C014 122.8(3) . . ?
C01M Fe02 C01D 123.5(3) . . ?
C01M Fe02 C01E 158.3(4) . . ?
C01M Fe02 C01F 160.0(4) . . ?
C01M Fe02 C01J 40.9(2) . . ?
C01M Fe02 C01K 40.6(2) . . ?
C01M Fe02 C01L 67.9(3) . . ?
C01M Fe02 C01U 67.5(3) . . ?
C01U Fe02 C00P 158.8(3) . . ?
C01U Fe02 C01D 123.4(3) . . ?
C00Y N1 C01H 116.1(5) . . ?
C00M C004 C00A 121.8(5) . . ?
C00M C004 C01C 115.6(5) . . ?
C01C C004 C00A 122.6(5) . . ?
C00U C005 C006 123.3(5) . . ?
C00U C005 C017 115.0(5) . . ?
C017 C005 C006 121.6(5) . . ?
C00O C006 C005 123.8(5) . . ?
C00O C006 C00S 115.2(5) . . ?
C00S C006 C005 120.9(5) . . ?
N00I C007 C00G 115.9(6) . . ?
N00I C007 C01B 120.3(6) . . ?
C01B C007 C00G 123.7(6) . . ?
C010 C008 C00H 120.8(5) . . ?
C010 C008 C016 116.2(5) . . ?
C016 C008 C00H 123.1(5) . . ?
C00J C009 C00L 124.4(5) . . ?
C00R C009 C00J 116.3(5) . . ?
C00R C009 C00L 119.3(5) . . ?
C00K C00A C004 121.3(5) . . ?
C00X C00A C004 122.7(5) . . ?
C00X C00A C00K 116.0(5) . . ?
C00D C00B C00N 119.8(5) . . ?
C00D C00B C011 115.8(5) . . ?
C011 C00B C00N 124.4(5) . . ?
Fe01 C00C H00C 126.1 . . ?
C00H C00C Fe01 69.9(3) . . ?
C00H C00C H00C 125.8 . . ?
C012 C00C Fe01 69.8(3) . . ?
C012 C00C H00C 125.8 . . ?
C012 C00C C00H 108.3(5) . . ?
C00B C00D H00D 118.8 . . ?
C00O C00D C00B 122.3(5) . . ?
C00O C00D H00D 118.8 . . ?
N00E C00F C00G 176.4(6) . . ?
C00F C00G C007 113.6(5) . . ?
C00L C00G C007 124.3(5) . . ?
C00L C00G C00F 122.1(5) . . ?
C008 C00H Fe01 124.1(3) . . ?
C00C C00H Fe01 69.0(3) . . ?
C00C C00H C008 127.0(5) . . ?
C013 C00H Fe01 69.2(3) . . ?
C013 C00H C008 126.8(5) . . ?
C013 C00H C00C 106.1(5) . . ?
C007 N00I H00I 120.3 . . ?
C007 N00I C01T 119.5(6) . . ?
C01T N00I H00I 120.3 . . ?
C009 C00J H00J 119.6 . . ?
C00K C00J C009 120.8(5) . . ?
C00K C00J H00J 119.6 . . ?
C00A C00K H00K 118.6 . . ?
C00J C00K C00A 122.8(5) . . ?
C00J C00K H00K 118.6 . . ?
C009 C00L H00L 114.4 . . ?
C00G C00L C009 131.2(5) . . ?
C00G C00L H00L 114.4 . . ?
C004 C00M H00M 118.7 . . ?
C004 C00M C01A 122.6(5) . . ?
C01A C00M H00M 118.7 . . ?
C00B C00N H00N 114.6 . . ?
C00W C00N C00B 130.8(5) . . ?
C00W C00N H00N 114.6 . . ?
C006 C00O H00O 118.9 . . ?
C00D C00O C006 122.1(5) . . ?
C00D C00O H00O 118.9 . . ?
C00Q C00P Fe02 128.9(4) . . ?
C014 C00P Fe02 68.5(3) . . ?
C014 C00P C00Q 125.9(6) . . ?
C01D C00P Fe02 68.9(3) . . ?
C01D C00P C00Q 127.6(6) . . ?
C01D C00P C014 106.5(5) . . ?
C015 C00Q C00P 123.9(5) . . ?
C015 C00Q C01A 116.6(5) . . ?
C01A C00Q C00P 119.4(5) . . ?
C009 C00R H00R 119.1 . . ?
C00X C00R C009 121.8(5) . . ?
C00X C00R H00R 119.1 . . ?
C006 C00S H00S 118.7 . . ?
C011 C00S C006 122.5(5) . . ?
C011 C00S H00S 118.7 . . ?
N00Z C00T C00W 176.3(7) . . ?
C005 C00U H00U 118.7 . . ?
C016 C00U C005 122.6(5) . . ?
C016 C00U H00U 118.7 . . ?
Fe01 C00V H00V 126.4 . . ?
C012 C00V Fe01 69.6(3) . . ?
C012 C00V H00V 125.9 . . ?
C013 C00V Fe01 69.6(3) . . ?
C013 C00V H00V 125.9 . . ?
C013 C00V C012 108.1(5) . . ?
C00N C00W C00T 121.6(5) . . ?
C00N C00W C00Y 122.9(5) . . ?
C00T C00W C00Y 115.6(5) . . ?
C00A C00X H00X 118.9 . . ?
C00R C00X C00A 122.2(5) . . ?
C00R C00X H00X 118.9 . . ?
N1 C00Y C00W 115.9(6) . . ?
N1 C00Y C018 122.8(5) . . ?
C018 C00Y C00W 121.3(6) . . ?
C008 C010 H010 118.9 . . ?
C008 C010 C017 122.3(5) . . ?
C017 C010 H010 118.9 . . ?
C00B C011 H011 119.1 . . ?
C00S C011 C00B 121.7(5) . . ?
C00S C011 H011 119.1 . . ?
Fe01 C012 H012 126.0 . . ?
C00C C012 Fe01 69.7(3) . . ?
C00C C012 H012 125.8 . . ?
C00V C012 Fe01 70.1(3) . . ?
C00V C012 C00C 108.4(5) . . ?
C00V C012 H012 125.8 . . ?
Fe01 C013 H013 126.1 . . ?
C00H C013 Fe01 69.9(3) . . ?
C00H C013 H013 125.5 . . ?
C00V C013 Fe01 70.1(3) . . ?
C00V C013 C00H 109.0(5) . . ?
C00V C013 H013 125.5 . . ?
Fe02 C014 H014 125.7 . . ?
C00P C014 Fe02 70.6(3) . . ?
C00P C014 H014 125.5 . . ?
C01E C014 Fe02 69.8(3) . . ?
C01E C014 C00P 109.1(6) . . ?
C01E C014 H014 125.5 . . ?
C00Q C015 H015 118.9 . . ?
C00Q C015 C01C 122.1(5) . . ?
C01C C015 H015 118.9 . . ?
C008 C016 H016 119.1 . . ?
C00U C016 C008 121.8(5) . . ?
C00U C016 H016 119.1 . . ?
C005 C017 H017 118.9 . . ?
C010 C017 C005 122.1(5) . . ?
C010 C017 H017 118.9 . . ?
C00Y C018 H018 120.2 . . ?
C00Y C018 C01Q 119.5(6) . . ?
C01Q C018 H018 120.2 . . ?
Fe01 C019 H019 125.0 . . ?
C01G C019 Fe01 70.5(3) . . ?
C01G C019 H019 126.1 . . ?
C01G C019 C01S 107.7(6) . . ?
C01S C019 Fe01 70.0(4) . . ?
C01S C019 H019 126.1 . . ?
C00M C01A H01A 119.5 . . ?
C00Q C01A C00M 121.0(5) . . ?
C00Q C01A H01A 119.5 . . ?
C007 C01B H01B 119.8 . . ?
C007 C01B C01O 120.5(6) . . ?
C01O C01B H01B 119.8 . . ?
C004 C01C H01C 119.0 . . ?
C015 C01C C004 122.0(5) . . ?
C015 C01C H01C 119.0 . . ?
Fe02 C01D H01D 125.9 . . ?
C00P C01D Fe02 70.5(3) . . ?
C00P C01D H01D 125.9 . . ?
C01F C01D Fe02 69.3(3) . . ?
C01F C01D C00P 108.1(6) . . ?
C01F C01D H01D 125.9 . . ?
Fe02 C01E H01E 126.2 . . ?
C014 C01E Fe02 69.5(3) . . ?
C014 C01E H01E 126.3 . . ?
C01F C01E Fe02 69.6(4) . . ?
C01F C01E C014 107.5(6) . . ?
C01F C01E H01E 126.3 . . ?
Fe02 C01F H01F 126.1 . . ?
C01D C01F Fe02 69.9(3) . . ?
C01D C01F H01F 125.6 . . ?
C01E C01F Fe02 69.9(4) . . ?
C01E C01F C01D 108.8(6) . . ?
C01E C01F H01F 125.6 . . ?
Fe01 C01G H01G 126.0 . . ?
C019 C01G Fe01 70.1(4) . . ?
C019 C01G H01G 125.8 . . ?
C01P C01G Fe01 69.6(4) . . ?
C01P C01G C019 108.4(7) . . ?
C01P C01G H01G 125.8 . . ?
N1 C01H H01H 117.5 . . ?
N1 C01H C01N 125.1(6) . . ?
C01N C01H H01H 117.5 . . ?
C01O C01I H01I 120.8 . . ?
C01T C01I H01I 120.8 . . ?
C01T C01I C01O 118.5(7) . . ?
Fe02 C01J H01J 125.4 . . ?
C01L C01J Fe02 70.6(4) . . ?
C01L C01J H01J 126.1 . . ?
C01L C01J C01M 107.8(6) . . ?
C01M C01J Fe02 69.4(3) . . ?
C01M C01J H01J 126.1 . . ?
Fe02 C01K H01K 126.2 . . ?
C01M C01K Fe02 69.1(3) . . ?
C01M C01K H01K 125.7 . . ?
C01U C01K Fe02 70.6(4) . . ?
C01U C01K H01K 125.7 . . ?
C01U C01K C01M 108.6(6) . . ?
Fe02 C01L H01L 126.0 . . ?
C01J C01L Fe02 69.3(4) . . ?
C01J C01L H01L 125.9 . . ?
C01U C01L Fe02 70.4(4) . . ?
C01U C01L C01J 108.3(7) . . ?
C01U C01L H01L 125.9 . . ?
Fe02 C01M H01M 124.9 . . ?
C01J C01M Fe02 69.7(4) . . ?
C01J C01M H01M 126.8 . . ?
C01K C01M Fe02 70.3(4) . . ?
C01K C01M C01J 106.4(6) . . ?
C01K C01M H01M 126.8 . . ?
C01H C01N H01N 121.0 . . ?
C01H C01N C01Q 118.0(6) . . ?
C01Q C01N H01N 121.0 . . ?
C01B C01O H01O 120.5 . . ?
C01I C01O C01B 119.1(7) . . ?
C01I C01O H01O 120.5 . . ?
Fe01 C01P H01P 124.6 . . ?
C01G C01P Fe01 71.3(4) . . ?
C01G C01P H01P 125.6 . . ?
C01R C01P Fe01 70.1(5) . . ?
C01R C01P C01G 108.8(8) . . ?
C01R C01P H01P 125.6 . . ?
C018 C01Q H01Q 120.8 . . ?
C01N C01Q C018 118.5(6) . . ?
C01N C01Q H01Q 120.8 . . ?
Fe01 C01R H01R 124.4 . . ?
C01P C01R Fe01 70.7(5) . . ?
C01P C01R H01R 125.8 . . ?
C01P C01R C01S 108.4(8) . . ?
C01S C01R Fe01 70.7(4) . . ?
C01S C01R H01R 125.8 . . ?
Fe01 C01S H01S 125.6 . . ?
C019 C01S Fe01 70.2(3) . . ?
C019 C01S C01R 106.8(7) . . ?
C019 C01S H01S 126.6 . . ?
C01R C01S Fe01 69.1(4) . . ?
C01R C01S H01S 126.6 . . ?
N00I C01T H01T 118.9 . . ?
C01I C01T N00I 122.1(7) . . ?
C01I C01T H01T 118.9 . . ?
Fe02 C01U H01U 125.8 . . ?
C01K C01U Fe02 70.1(4) . . ?
C01K C01U C01L 109.0(7) . . ?
C01K C01U H01U 125.5 . . ?
C01L C01U Fe02 70.2(4) . . ?
C01L C01U H01U 125.5 . . ?
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
Fe01 C00C 2.024(5) . ?
Fe01 C00H 2.036(5) . ?
Fe01 C00V 2.033(5) . ?
Fe01 C012 2.026(5) . ?
Fe01 C013 2.027(5) . ?
Fe01 C019 2.024(6) . ?
Fe01 C01G 2.029(6) . ?
Fe01 C01P 2.008(7) . ?
Fe01 C01R 2.000(7) . ?
Fe01 C01S 2.021(6) . ?
Fe02 C00P 2.055(5) . ?
Fe02 C014 2.026(5) . ?
Fe02 C01D 2.034(5) . ?
Fe02 C01E 2.030(6) . ?
Fe02 C01F 2.026(6) . ?
Fe02 C01J 2.011(6) . ?
Fe02 C01K 2.024(6) . ?
Fe02 C01L 2.028(6) . ?
Fe02 C01M 2.009(6) . ?
Fe02 C01U 2.031(6) . ?
N1 C00Y 1.333(6) . ?
N1 C01H 1.335(7) . ?
C004 C00A 1.472(7) . ?
C004 C00M 1.376(6) . ?
C004 C01C 1.385(7) . ?
C005 C006 1.465(7) . ?
C005 C00U 1.379(7) . ?
C005 C017 1.389(6) . ?
C006 C00O 1.387(6) . ?
C006 C00S 1.398(6) . ?
C007 C00G 1.488(7) . ?
C007 N00I 1.327(6) . ?
C007 C01B 1.342(7) . ?
C008 C00H 1.467(7) . ?
C008 C010 1.364(7) . ?
C008 C016 1.379(6) . ?
C009 C00J 1.400(6) . ?
C009 C00L 1.451(7) . ?
C009 C00R 1.395(6) . ?
C00A C00K 1.386(6) . ?
C00A C00X 1.383(6) . ?
C00B C00D 1.388(7) . ?
C00B C00N 1.460(7) . ?
C00B C011 1.388(6) . ?
C00C H00C 0.9300 . ?
C00C C00H 1.428(6) . ?
C00C C012 1.404(7) . ?
C00D H00D 0.9300 . ?
C00D C00O 1.367(7) . ?
N00E C00F 1.157(6) . ?
C00F C00G 1.426(8) . ?
C00G C00L 1.335(6) . ?
C00H C013 1.421(6) . ?
N00I H00I 0.8600 . ?
N00I C01T 1.353(7) . ?
C00J H00J 0.9300 . ?
C00J C00K 1.377(6) . ?
C00K H00K 0.9300 . ?
C00L H00L 0.9300 . ?
C00M H00M 0.9300 . ?
C00M C01A 1.385(7) . ?
C00N H00N 0.9300 . ?
C00N C00W 1.330(7) . ?
C00O H00O 0.9300 . ?
C00P C00Q 1.484(7) . ?
C00P C014 1.425(7) . ?
C00P C01D 1.421(7) . ?
C00Q C015 1.367(7) . ?
C00Q C01A 1.384(7) . ?
C00R H00R 0.9300 . ?
C00R C00X 1.372(6) . ?
C00S H00S 0.9300 . ?
C00S C011 1.365(7) . ?
C00T C00W 1.438(8) . ?
C00T N00Z 1.142(6) . ?
C00U H00U 0.9300 . ?
C00U C016 1.374(7) . ?
C00V H00V 0.9300 . ?
C00V C012 1.399(7) . ?
C00V C013 1.397(7) . ?
C00W C00Y 1.476(7) . ?
C00X H00X 0.9300 . ?
C00Y C018 1.372(7) . ?
C010 H010 0.9300 . ?
C010 C017 1.376(7) . ?
C011 H011 0.9300 . ?
C012 H012 0.9300 . ?
C013 H013 0.9300 . ?
C014 H014 0.9300 . ?
C014 C01E 1.410(7) . ?
C015 H015 0.9300 . ?
C015 C01C 1.379(7) . ?
C016 H016 0.9300 . ?
C017 H017 0.9300 . ?
C018 H018 0.9300 . ?
C018 C01Q 1.380(7) . ?
C019 H019 0.9300 . ?
C019 C01G 1.363(8) . ?
C019 C01S 1.377(8) . ?
C01A H01A 0.9300 . ?
C01B H01B 0.9300 . ?
C01B C01O 1.374(8) . ?
C01C H01C 0.9300 . ?
C01D H01D 0.9300 . ?
C01D C01F 1.416(7) . ?
C01E H01E 0.9300 . ?
C01E C01F 1.402(8) . ?
C01F H01F 0.9300 . ?
C01G H01G 0.9300 . ?
C01G C01P 1.351(9) . ?
C01H H01H 0.9300 . ?
C01H C01N 1.364(8) . ?
C01I H01I 0.9300 . ?
C01I C01O 1.363(8) . ?
C01I C01T 1.339(8) . ?
C01J H01J 0.9300 . ?
C01J C01L 1.386(9) . ?
C01J C01M 1.404(8) . ?
C01K H01K 0.9300 . ?
C01K C01M 1.400(8) . ?
C01K C01U 1.364(8) . ?
C01L H01L 0.9300 . ?
C01L C01U 1.367(8) . ?
C01M H01M 0.9300 . ?
C01N H01N 0.9300 . ?
C01N C01Q 1.364(8) . ?
C01O H01O 0.9300 . ?
C01P H01P 0.9300 . ?
C01P C01R 1.344(10) . ?
C01Q H01Q 0.9300 . ?
C01R H01R 0.9300 . ?
C01R C01S 1.380(10) . ?
C01S H01S 0.9300 . ?
C01T H01T 0.9300 . ?
C01U H01U 0.9300 . ?
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
Fe01 C00C C00H C008 117.6(5) . . . . ?
Fe01 C00C C00H C013 -59.5(3) . . . . ?
Fe01 C00C C012 C00V 59.6(4) . . . . ?
Fe01 C00H C013 C00V -59.3(4) . . . . ?
Fe01 C00V C012 C00C -59.4(4) . . . . ?
Fe01 C00V C013 C00H 59.2(4) . . . . ?
Fe01 C019 C01G C01P 59.3(5) . . . . ?
Fe01 C019 C01S C01R -59.8(5) . . . . ?
Fe01 C01G C01P C01R 60.4(5) . . . . ?
Fe01 C01P C01R C01S 61.0(5) . . . . ?
Fe01 C01R C01S C019 60.5(4) . . . . ?
Fe02 C00P C00Q C015 -73.5(7) . . . . ?
Fe02 C00P C00Q C01A 110.8(6) . . . . ?
Fe02 C00P C014 C01E -59.4(4) . . . . ?
Fe02 C00P C01D C01F 59.3(4) . . . . ?
Fe02 C014 C01E C01F -59.5(4) . . . . ?
Fe02 C01D C01F C01E 59.3(4) . . . . ?
Fe02 C01E C01F C01D -59.3(4) . . . . ?
Fe02 C01J C01L C01U 59.9(5) . . . . ?
Fe02 C01J C01M C01K -61.1(4) . . . . ?
Fe02 C01K C01M C01J 60.7(4) . . . . ?
Fe02 C01K C01U C01L -59.6(5) . . . . ?
Fe02 C01L C01U C01K 59.6(5) . . . . ?
N1 C00Y C018 C01Q 1.0(9) . . . . ?
N1 C01H C01N C01Q 0.9(10) . . . . ?
C004 C00A C00K C00J 177.8(5) . . . . ?
C004 C00A C00X C00R -177.5(5) . . . . ?
C004 C00M C01A C00Q 0.4(9) . . . . ?
C005 C006 C00O C00D -173.9(5) . . . . ?
C005 C006 C00S C011 173.9(5) . . . . ?
C005 C00U C016 C008 -0.3(9) . . . . ?
C006 C005 C00U C016 177.0(5) . . . . ?
C006 C005 C017 C010 -177.1(5) . . . . ?
C006 C00S C011 C00B -0.6(9) . . . . ?
C007 C00G C00L C009 -178.5(5) . . . . ?
C007 N00I C01T C01I 1.0(9) . . . . ?
C007 C01B C01O C01I 1.1(10) . . . . ?
C008 C00H C013 Fe01 -117.7(5) . . . . ?
C008 C00H C013 C00V -177.1(5) . . . . ?
C008 C010 C017 C005 0.3(9) . . . . ?
C009 C00J C00K C00A 0.5(8) . . . . ?
C009 C00R C00X C00A -1.1(8) . . . . ?
C00A C004 C00M C01A 179.6(5) . . . . ?
C00A C004 C01C C015 -179.9(5) . . . . ?
C00B C00D C00O C006 1.0(9) . . . . ?
C00B C00N C00W C00T 3.2(9) . . . . ?
C00B C00N C00W C00Y -177.0(5) . . . . ?
C00C C00H C013 Fe01 59.4(3) . . . . ?
C00C C00H C013 C00V 0.0(6) . . . . ?
C00D C00B C00N C00W -168.1(6) . . . . ?
C00D C00B C011 C00S 4.9(8) . . . . ?
C00F C00G C00L C009 3.7(9) . . . . ?
C00G C007 N00I C01T 179.5(5) . . . . ?
C00G C007 C01B C01O 179.5(5) . . . . ?
C00H C008 C010 C017 -178.2(5) . . . . ?
C00H C008 C016 C00U 178.1(5) . . . . ?
C00H C00C C012 Fe01 -59.4(3) . . . . ?
C00H C00C C012 C00V 0.2(6) . . . . ?
N00I C007 C00G C00F 168.9(5) . . . . ?
N00I C007 C00G C00L -9.0(8) . . . . ?
N00I C007 C01B C01O -0.4(9) . . . . ?
C00J C009 C00L C00G 14.3(9) . . . . ?
C00J C009 C00R C00X -1.6(7) . . . . ?
C00K C00A C00X C00R 3.3(7) . . . . ?
C00L C009 C00J C00K -178.9(5) . . . . ?
C00L C009 C00R C00X 179.1(5) . . . . ?
C00M C004 C00A C00K -18.0(7) . . . . ?
C00M C004 C00A C00X 162.7(5) . . . . ?
C00M C004 C01C C015 1.0(8) . . . . ?
C00N C00B C00D C00O 175.9(5) . . . . ?
C00N C00B C011 C00S -176.2(5) . . . . ?
C00N C00W C00Y N1 -17.3(8) . . . . ?
C00N C00W C00Y C018 163.3(5) . . . . ?
C00O C006 C00S C011 -3.6(8) . . . . ?
C00P C00Q C015 C01C -177.0(5) . . . . ?
C00P C00Q C01A C00M 176.9(5) . . . . ?
C00P C014 C01E Fe02 59.9(4) . . . . ?
C00P C014 C01E C01F 0.4(7) . . . . ?
C00P C01D C01F Fe02 -60.0(4) . . . . ?
C00P C01D C01F C01E -0.7(7) . . . . ?
C00Q C00P C014 Fe02 -123.2(5) . . . . ?
C00Q C00P C014 C01E 177.4(5) . . . . ?
C00Q C00P C01D Fe02 123.5(5) . . . . ?
C00Q C00P C01D C01F -177.3(5) . . . . ?
C00Q C015 C01C C004 0.2(9) . . . . ?
C00R C009 C00J C00K 1.8(7) . . . . ?
C00R C009 C00L C00G -166.5(5) . . . . ?
C00S C006 C00O C00D 3.4(8) . . . . ?
C00T C00W C00Y N1 162.4(5) . . . . ?
C00T C00W C00Y C018 -16.9(7) . . . . ?
C00U C005 C006 C00O 16.6(8) . . . . ?
C00U C005 C006 C00S -160.6(5) . . . . ?
C00U C005 C017 C010 -1.5(8) . . . . ?
C00W C00Y C018 C01Q -179.7(5) . . . . ?
C00X C00A C00K C00J -3.0(7) . . . . ?
C00Y N1 C01H C01N -0.1(9) . . . . ?
C00Y C018 C01Q C01N -0.1(9) . . . . ?
C010 C008 C00H Fe01 74.1(6) . . . . ?
C010 C008 C00H C00C -14.1(8) . . . . ?
C010 C008 C00H C013 162.4(5) . . . . ?
C010 C008 C016 C00U -1.0(8) . . . . ?
C011 C00B C00D C00O -5.1(8) . . . . ?
C011 C00B C00N C00W 13.0(9) . . . . ?
C012 C00C C00H Fe01 59.4(4) . . . . ?
C012 C00C C00H C008 176.9(5) . . . . ?
C012 C00C C00H C013 -0.2(6) . . . . ?
C012 C00V C013 Fe01 -59.1(4) . . . . ?
C012 C00V C013 C00H 0.1(6) . . . . ?
C013 C00V C012 Fe01 59.2(4) . . . . ?
C013 C00V C012 C00C -0.2(6) . . . . ?
C014 C00P C00Q C015 16.6(8) . . . . ?
C014 C00P C00Q C01A -159.2(5) . . . . ?
C014 C00P C01D Fe02 -58.3(4) . . . . ?
C014 C00P C01D C01F 0.9(6) . . . . ?
C014 C01E C01F Fe02 59.4(4) . . . . ?
C014 C01E C01F C01D 0.1(7) . . . . ?
C015 C00Q C01A C00M 0.8(8) . . . . ?
C016 C008 C00H Fe01 -105.0(5) . . . . ?
C016 C008 C00H C00C 166.8(5) . . . . ?
C016 C008 C00H C013 -16.7(8) . . . . ?
C016 C008 C010 C017 0.9(8) . . . . ?
C017 C005 C006 C00O -168.2(5) . . . . ?
C017 C005 C006 C00S 14.6(8) . . . . ?
C017 C005 C00U C016 1.5(8) . . . . ?
C019 C01G C01P Fe01 -59.6(5) . . . . ?
C019 C01G C01P C01R 0.7(8) . . . . ?
C01A C00Q C015 C01C -1.1(8) . . . . ?
C01B C007 C00G C00F -11.1(7) . . . . ?
C01B C007 C00G C00L 171.0(5) . . . . ?
C01B C007 N00I C01T -0.6(8) . . . . ?
C01C C004 C00A C00K 162.9(5) . . . . ?
C01C C004 C00A C00X -16.3(8) . . . . ?
C01C C004 C00M C01A -1.3(8) . . . . ?
C01D C00P C00Q C015 -165.5(5) . . . . ?
C01D C00P C00Q C01A 18.7(8) . . . . ?
C01D C00P C014 Fe02 58.6(4) . . . . ?
C01D C00P C014 C01E -0.8(6) . . . . ?
C01G C019 C01S Fe01 60.7(4) . . . . ?
C01G C019 C01S C01R 1.0(7) . . . . ?
C01G C01P C01R Fe01 -61.1(5) . . . . ?
C01G C01P C01R C01S -0.1(9) . . . . ?
C01H N1 C00Y C00W 179.8(5) . . . . ?
C01H N1 C00Y C018 -0.9(8) . . . . ?
C01H C01N C01Q C018 -0.8(10) . . . . ?
C01J C01L C01U Fe02 -59.2(5) . . . . ?
C01J C01L C01U C01K 0.4(8) . . . . ?
C01L C01J C01M Fe02 60.5(5) . . . . ?
C01L C01J C01M C01K -0.6(7) . . . . ?
C01M C01J C01L Fe02 -59.7(4) . . . . ?
C01M C01J C01L C01U 0.1(8) . . . . ?
C01M C01K C01U Fe02 58.8(4) . . . . ?
C01M C01K C01U C01L -0.8(8) . . . . ?
C01O C01I C01T N00I -0.4(10) . . . . ?
C01P C01R C01S Fe01 -61.0(5) . . . . ?
C01P C01R C01S C019 -0.5(8) . . . . ?
C01S C019 C01G Fe01 -60.4(4) . . . . ?
C01S C019 C01G C01P -1.1(7) . . . . ?
C01T C01I C01O C01B -0.7(10) . . . . ?
C01U C01K C01M Fe02 -59.8(5) . . . . ?
C01U C01K C01M C01J 0.8(7) . . . . ?
