#------------------------------------------------------------------------------
#$Date: 2022-06-06 04:44:49 +0300 (Mon, 06 Jun 2022) $
#$Revision: 275780 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/51/1565133.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_1565133
loop_
_publ_author_name
'Amanullah, Sk'
'Saha, Paramita'
'Dey, Abhishek'
_publ_section_title
;
 O₂ reduction by iron porphyrins with electron withdrawing
 groups: to scale or not to scale.
;
_journal_issue                   0
_journal_name_full               'Faraday discussions'
_journal_page_first              143
_journal_page_last               158
_journal_paper_doi               10.1039/d1fd00076d
_journal_volume                  234
_journal_year                    2022
_chemical_formula_moiety         'C88 H72 Fe2 N8 O17'
_chemical_formula_sum            'C88 H76 Cl2 Fe2 N12 O13'
_chemical_formula_weight         1692.20
_chemical_name_systematic        FeTEsP
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2021-10-19
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6257)
;
_audit_update_record
;
2021-10-19 deposited with the CCDC.	2021-11-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.657(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.0718(9)
_cell_length_b                   26.641(3)
_cell_length_c                   36.191(4)
_cell_measurement_reflns_used    9956
_cell_measurement_temperature    110.17
_cell_measurement_theta_max      25.03
_cell_measurement_theta_min      2.26
_cell_volume                     7744.6(15)
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      110.17
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_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  0.1028
_diffrn_reflns_av_unetI/netI     0.0786
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            78812
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.169
_diffrn_reflns_theta_max         25.169
_diffrn_reflns_theta_min         2.262
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.519
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.5679
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'metallic greenish red'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   greenish
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.451
_exptl_crystal_description       plank
_exptl_crystal_F_000             3512
_refine_diff_density_max         0.481
_refine_diff_density_min         -0.672
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1044
_refine_ls_number_reflns         13751
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.1025
_refine_ls_R_factor_gt           0.0680
_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)+(0.0506P)²+15.3022P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1423
_refine_ls_wR_factor_ref         0.1574
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9868
_reflns_number_total             13751
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1fd00076d2.cif
_cod_data_source_block           test_ps
_cod_depositor_comments          'Adding full bibliography for 1565133.cif.'
_cod_original_cell_volume        7744.7(15)
_cod_database_code               1565133
_shelx_shelxl_version_number     2016/6
_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 C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C02G(H02B,H02F), C02K(H02G,H02J), C02S(H02K,H02N), C02T(H02S,H02T), C02Y(H02,
 HB), C030(H03A,H03B), C032(H03F,H03G), C033(H03H,H03I)
2.b Aromatic/amide H refined with riding coordinates:
 C012(H012), C015(H015), C01C(H01C), C01H(H01H), C01I(H01I), C01N(H01N),
 C01P(H01P), C01Q(H01Q), C01R(H01R), C01U(H01U), C01X(H01X), C020(H020),
 C022(H022), C024(H024), C025(H025), C026(H026), C027(H027), C028(H028),
 C02A(H02A), C02C(H02C), C02D(H02D), C02E(H02E), C02H(H02H), C02I(H02I),
 C02L(H02L), C02M(H02M), C02O(H02O), C02P(H02P), C02Q(H02Q), C02R(H02R),
 C02V(H02X), C02X(H02Z)
2.c Idealised Me refined as rotating group:
 C02U(H02U,H02V,H02W), C02W(H02Y,H,HA), C02Z(H1,HC,HD), C031(H03C,H03D,H03E),
 C034(H03J,H03K,H03L), C035(H03M,H03N,H03O), C036(H03P,H03Q,H03R), C037(H03S,
 H03T,H03U)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_original_sample_id FeTEsP
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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 0.42354(7) 0.34136(2) 0.59759(2) 0.01721(15) Uani 1 1 d . . . . .
Fe02 Fe 0.84228(7) 0.31746(2) 0.58535(2) 0.01944(15) Uani 1 1 d . . . . .
O003 O 0.6337(3) 0.32753(10) 0.59301(7) 0.0229(7) Uani 1 1 d . . . . .
O004 O 0.3404(4) 0.51666(11) 0.70569(7) 0.0273(7) Uani 1 1 d . . . . .
O005 O 0.5029(4) 0.58149(10) 0.64420(7) 0.0280(7) Uani 1 1 d . . . . .
O006 O 0.6203(4) 0.52670(11) 0.71347(8) 0.0303(7) Uani 1 1 d . . . . .
O007 O 0.3433(4) 0.32130(11) 0.76977(7) 0.0277(7) Uani 1 1 d . . . . .
O008 O 0.7829(4) 0.21859(12) 0.41653(8) 0.0352(8) Uani 1 1 d . . . . .
O009 O 0.6189(4) 0.30612(12) 0.77174(8) 0.0361(8) Uani 1 1 d . . . . .
O00A O 0.7436(4) 0.30183(13) 0.41764(8) 0.0416(9) Uani 1 1 d . . . . .
N00B N 0.4368(4) 0.41238(12) 0.62171(8) 0.0185(7) Uani 1 1 d . . . . .
N00C N 0.3520(4) 0.37386(12) 0.54664(9) 0.0197(8) Uani 1 1 d . . . . .
O00D O 0.6641(4) 0.13969(13) 0.46277(9) 0.0385(8) Uani 1 1 d . . . . .
N00E N 0.3039(4) 0.27826(12) 0.57561(8) 0.0193(8) Uani 1 1 d . . . . .
N00F N 0.3973(4) 0.31456(12) 0.65083(9) 0.0208(8) Uani 1 1 d . . . . .
O00G O 0.9429(4) 0.14490(12) 0.47491(9) 0.0394(8) Uani 1 1 d . . . . .
N00H N 0.9684(4) 0.35354(12) 0.62994(9) 0.0202(8) Uani 1 1 d . . . . .
N00I N 0.8256(4) 0.27560(13) 0.53665(9) 0.0242(8) Uani 1 1 d . . . . .
N00J N 0.8803(4) 0.24904(13) 0.61306(9) 0.0235(8) Uani 1 1 d . . . . .
N00K N 0.8946(4) 0.38044(13) 0.55541(9) 0.0237(8) Uani 1 1 d . . . . .
O00L O 0.8204(5) 0.08504(12) 0.63908(9) 0.0448(9) Uani 1 1 d . . . . .
O00M O 0.9072(5) 0.20520(12) 0.72698(8) 0.0405(9) Uani 1 1 d . . . . .
O00N O 0.3124(5) 0.17352(11) 0.70191(9) 0.0427(9) Uani 1 1 d . . . . .
O00O O 0.5076(6) 0.56354(12) 0.58435(9) 0.0567(12) Uani 1 1 d . . . . .
O00P O 0.4034(5) 0.21273(13) 0.75450(9) 0.0529(11) Uani 1 1 d . . . . .
O00Q O 0.5632(5) 0.11511(14) 0.62593(10) 0.0495(10) Uani 1 1 d . . . . .
O00R O 0.7353(6) 0.14318(14) 0.70617(9) 0.0601(12) Uani 1 1 d . . . . .
C00S C 0.4876(5) 0.47804(15) 0.66258(10) 0.0186(9) Uani 1 1 d . . . . .
C00T C 0.5486(5) 0.40898(15) 0.72581(11) 0.0205(9) Uani 1 1 d . . . . .
C00U C 0.4466(5) 0.33887(15) 0.68405(10) 0.0184(9) Uani 1 1 d . . . . .
C00V C 0.2837(5) 0.23492(15) 0.59501(11) 0.0208(9) Uani 1 1 d . . . . .
C00W C 1.0027(5) 0.40383(16) 0.63411(12) 0.0239(10) Uani 1 1 d . . . . .
C00X C 0.4470(5) 0.30256(15) 0.71371(11) 0.0224(9) Uani 1 1 d . . . . .
C00Y C 0.9011(6) 0.24625(16) 0.65129(11) 0.0251(10) Uani 1 1 d . . . . .
C00Z C 0.4968(6) 0.50996(16) 0.69704(11) 0.0233(10) Uani 1 1 d . . . . .
C010 C 0.3242(5) 0.34880(16) 0.51295(11) 0.0224(9) Uani 1 1 d . . . . .
C011 C 1.0023(5) 0.33251(16) 0.66455(11) 0.0223(9) Uani 1 1 d . . . . .
C012 C 0.3146(5) 0.22894(16) 0.63301(11) 0.0244(10) Uani 1 1 d . . . . .
H012 H 0.298958 0.196199 0.642464 0.029 Uiso 1 1 calc R U . . .
C013 C 0.2836(5) 0.29871(16) 0.50854(11) 0.0208(9) Uani 1 1 d . . . . .
C014 C 0.8068(5) 0.22453(16) 0.53281(11) 0.0234(10) Uani 1 1 d . . . . .
C015 C 1.0713(5) 0.41385(16) 0.67167(11) 0.0235(10) Uani 1 1 d . . . . .
H015 H 1.110750 0.445247 0.681372 0.028 Uiso 1 1 calc R U . . .
C016 C 0.4819(5) 0.38945(15) 0.68793(11) 0.0190(9) Uani 1 1 d . . . . .
C017 C 0.2681(5) 0.26594(16) 0.53869(11) 0.0210(9) Uani 1 1 d . . . . .
C018 C 0.4664(5) 0.42472(15) 0.65909(11) 0.0190(9) Uani 1 1 d . . . . .
C019 C 0.4471(5) 0.45608(15) 0.60242(11) 0.0216(9) Uani 1 1 d . . . . .
C01A C 0.3665(5) 0.26589(16) 0.65896(11) 0.0234(9) Uani 1 1 d . . . . .
C01B C 0.7687(6) 0.26250(19) 0.43382(12) 0.0303(11) Uani 1 1 d . . . . .
C01C C 0.2277(5) 0.19514(16) 0.57004(12) 0.0255(10) Uani 1 1 d . . . . .
H01C H 0.202939 0.161671 0.576687 0.031 Uiso 1 1 calc R U . . .
C01D C 0.9181(5) 0.42827(16) 0.56908(12) 0.0252(10) Uani 1 1 d . . . . .
C01E C 0.3863(5) 0.42208(16) 0.53832(11) 0.0220(9) Uani 1 1 d . . . . .
C01F C 0.9715(5) 0.44021(16) 0.60609(12) 0.0237(10) Uani 1 1 d . . . . .
C01G C 0.8456(6) 0.19769(17) 0.66268(12) 0.0306(11) Uani 1 1 d . . . . .
C01H C 0.1545(5) 0.29930(17) 0.44260(11) 0.0258(10) Uani 1 1 d . . . . .
H01H H 0.085708 0.326478 0.448566 0.031 Uiso 1 1 calc R U . . .
C01I C 1.0688(5) 0.37021(15) 0.69039(11) 0.0230(9) Uani 1 1 d . . . . .
H01I H 1.104429 0.365220 0.715936 0.028 Uiso 1 1 calc R U . . .
C01J C 0.8211(6) 0.20352(16) 0.60024(12) 0.0265(10) Uani 1 1 d . . . . .
C01K C 0.2645(5) 0.27772(16) 0.47006(11) 0.0223(9) Uani 1 1 d . . . . .
C01L C 0.8468(6) 0.38579(17) 0.51788(11) 0.0269(10) Uani 1 1 d . . . . .
C01M C 0.8089(5) 0.29569(17) 0.50146(11) 0.0237(10) Uani 1 1 d . . . . .
C01N C 0.3479(6) 0.38418(16) 0.48333(11) 0.0259(10) Uani 1 1 d . . . . .
H01N H 0.340153 0.376820 0.457537 0.031 Uiso 1 1 calc R U . . .
C01O C 0.4846(6) 0.31032(16) 0.75476(12) 0.0247(10) Uani 1 1 d . . . . .
C01P C 0.3823(6) 0.42842(17) 0.49877(11) 0.0266(10) Uani 1 1 d . . . . .
H01P H 0.400824 0.458810 0.486080 0.032 Uiso 1 1 calc R U . . .
C01Q C 0.9654(5) 0.28440(16) 0.67442(11) 0.0237(10) Uani 1 1 d . . . . .
H01Q H 0.986398 0.276323 0.700025 0.028 Uiso 1 1 calc R U . . .
C01R C 0.4446(6) 0.42511(15) 0.75180(11) 0.0242(10) Uani 1 1 d . . . . .
H01R H 0.327216 0.423844 0.746106 0.029 Uiso 1 1 calc R U . . .
C01S C 0.3963(5) 0.25778(16) 0.69849(11) 0.0234(10) Uani 1 1 d . . . . .
C01T C 0.7882(5) 0.25574(17) 0.47470(11) 0.0254(10) Uani 1 1 d . . . . .
C01U C 0.4277(5) 0.45992(16) 0.56336(11) 0.0221(9) Uani 1 1 d . . . . .
H01U H 0.445148 0.492182 0.553250 0.027 Uiso 1 1 calc R U . . .
C01V C 0.7902(5) 0.21174(17) 0.49367(12) 0.0256(10) Uani 1 1 d . . . . .
C01W C 0.7938(6) 0.17134(17) 0.63109(13) 0.0326(11) Uani 1 1 d . . . . .
C01X C 0.2168(5) 0.21438(16) 0.53513(11) 0.0247(10) Uani 1 1 d . . . . .
H01X H 0.182099 0.197113 0.512733 0.030 Uiso 1 1 calc R U . . .
C01Y C 0.4783(5) 0.49739(15) 0.62724(11) 0.0226(9) Uani 1 1 d . . . . .
C01Z C 0.7475(6) 0.13720(17) 0.55245(11) 0.0280(10) Uani 1 1 d . . . . .
C020 C 0.1449(6) 0.28123(18) 0.40646(11) 0.0311(11) Uani 1 1 d . . . . .
H020 H 0.070172 0.296283 0.387747 0.037 Uiso 1 1 calc R U . . .
C021 C 0.9878(5) 0.49424(16) 0.61714(12) 0.0264(10) Uani 1 1 d . . . . .
C022 C 0.8803(6) 0.46420(17) 0.53930(12) 0.0310(11) Uani 1 1 d . . . . .
H022 H 0.884412 0.499743 0.541346 0.037 Uiso 1 1 calc R U . . .
C023 C 0.7880(6) 0.16105(18) 0.47580(11) 0.0320(11) Uani 1 1 d . . . . .
C024 C 0.7185(6) 0.41115(17) 0.73474(12) 0.0311(11) Uani 1 1 d . . . . .
H024 H 0.790961 0.400339 0.717167 0.037 Uiso 1 1 calc R U . . .
C025 C 0.9032(6) 0.51216(17) 0.64624(13) 0.0312(11) Uani 1 1 d . . . . .
H025 H 0.835947 0.490010 0.658906 0.037 Uiso 1 1 calc R U . . .
C026 C 0.3620(5) 0.23730(17) 0.46095(12) 0.0284(10) Uani 1 1 d . . . . .
H026 H 0.437228 0.222164 0.479516 0.034 Uiso 1 1 calc R U . . .
C027 C 0.8384(6) 0.43755(17) 0.50830(13) 0.0325(11) Uani 1 1 d . . . . .
H027 H 0.808418 0.450901 0.484224 0.039 Uiso 1 1 calc R U . . .
C028 C 0.5116(6) 0.44306(17) 0.78607(12) 0.0317(11) Uani 1 1 d . . . . .
H028 H 0.440177 0.454377 0.803693 0.038 Uiso 1 1 calc R U . . .
C029 C 0.7937(5) 0.19038(16) 0.56219(12) 0.0259(10) Uani 1 1 d . . . . .
C02A C 0.5843(6) 0.12469(18) 0.54209(13) 0.0354(12) Uani 1 1 d . . . . .
H02A H 0.500703 0.149871 0.541302 0.042 Uiso 1 1 calc R U . . .
C02B C 0.4973(6) 0.54953(16) 0.61565(12) 0.0291(11) Uani 1 1 d . . . . .
C02C C 0.8109(5) 0.34672(17) 0.49348(12) 0.0281(10) Uani 1 1 d . . . . .
H02C H 0.784364 0.355702 0.468186 0.034 Uiso 1 1 calc R U . . .
C02D C 0.3497(6) 0.21885(18) 0.42453(13) 0.0340(11) Uani 1 1 d . . . . .
H02D H 0.414460 0.190831 0.418419 0.041 Uiso 1 1 calc R U . . .
C02E C 0.2426(6) 0.24178(18) 0.39767(12) 0.0340(12) Uani 1 1 d . . . . .
H02E H 0.236538 0.230097 0.372768 0.041 Uiso 1 1 calc R U . . .
C02F C 0.3738(6) 0.21278(17) 0.72125(12) 0.0332(11) Uani 1 1 d . . . . .
C02G C 0.3209(6) 0.54858(17) 0.73788(12) 0.0353(12) Uani 1 1 d . . . . .
H02B H 0.325791 0.584457 0.730958 0.042 Uiso 1 1 calc R U . . .
H02F H 0.410386 0.541713 0.757969 0.042 Uiso 1 1 calc R U . . .
C02H C 0.7847(6) 0.42885(19) 0.76890(13) 0.0391(12) Uani 1 1 d . . . . .
H02H H 0.902000 0.430216 0.774692 0.047 Uiso 1 1 calc R U . . .
C02I C 0.9168(7) 0.56211(18) 0.65676(14) 0.0404(13) Uani 1 1 d . . . . .
H02I H 0.858774 0.573902 0.676646 0.049 Uiso 1 1 calc R U . . .
C02J C 0.8239(7) 0.17832(18) 0.70052(13) 0.0366(12) Uani 1 1 d . . . . .
C02K C 0.5338(7) 0.63368(16) 0.63546(13) 0.0360(12) Uani 1 1 d . . . . .
H02G H 0.450925 0.645614 0.615393 0.043 Uiso 1 1 calc R U . . .
H02J H 0.646437 0.637581 0.627204 0.043 Uiso 1 1 calc R U . . .
C02L C 1.0846(6) 0.52785(17) 0.59907(13) 0.0337(11) Uani 1 1 d . . . . .
H02L H 1.142994 0.516431 0.579127 0.040 Uiso 1 1 calc R U . . .
C02M C 0.6812(7) 0.44444(18) 0.79447(13) 0.0391(13) Uani 1 1 d . . . . .
H02M H 0.726987 0.456235 0.818067 0.047 Uiso 1 1 calc R U . . .
C02N C 0.7118(7) 0.12100(18) 0.63160(12) 0.0363(12) Uani 1 1 d . . . . .
C02O C 0.5409(7) 0.0759(2) 0.53284(13) 0.0432(13) Uani 1 1 d . . . . .
H02O H 0.427830 0.067529 0.525784 0.052 Uiso 1 1 calc R U . . .
C02P C 1.0133(7) 0.59478(18) 0.63875(15) 0.0438(14) Uani 1 1 d . . . . .
H02P H 1.022217 0.628929 0.646246 0.053 Uiso 1 1 calc R U . . .
C02Q C 0.8673(7) 0.10008(19) 0.55338(14) 0.0414(13) Uani 1 1 d . . . . .
H02Q H 0.980361 0.108169 0.560772 0.050 Uiso 1 1 calc R U . . .
C02R C 0.6618(8) 0.0394(2) 0.53386(14) 0.0479(14) Uani 1 1 d . . . . .
H02R H 0.631620 0.005722 0.527695 0.057 Uiso 1 1 calc R U . . .
C02S C 0.3618(7) 0.32840(18) 0.80978(11) 0.0366(12) Uani 1 1 d . . . . .
H02K H 0.459999 0.349659 0.817281 0.044 Uiso 1 1 calc R U . . .
H02N H 0.376590 0.295656 0.822613 0.044 Uiso 1 1 calc R U . . .
C02T C 0.7542(7) 0.2193(2) 0.37611(12) 0.0438(14) Uani 1 1 d . . . . .
H02S H 0.826040 0.244739 0.365769 0.053 Uiso 1 1 calc R U . . .
H02T H 0.636495 0.227613 0.368185 0.053 Uiso 1 1 calc R U . . .
C02U C 0.2058(7) 0.35353(19) 0.81949(13) 0.0430(13) Uani 1 1 d . . . . .
H02U H 0.194556 0.386278 0.807169 0.065 Uiso 1 1 calc R U . . .
H02V H 0.211295 0.358176 0.846442 0.065 Uiso 1 1 calc R U . . .
H02W H 0.109485 0.332555 0.811203 0.065 Uiso 1 1 calc R U . . .
C02V C 1.0968(6) 0.57784(18) 0.60984(15) 0.0400(13) Uani 1 1 d . . . . .
H02X H 1.162887 0.600394 0.597223 0.048 Uiso 1 1 calc R U . . .
C02W C 0.7946(7) 0.1685(2) 0.36277(14) 0.0551(16) Uani 1 1 d . . . . .
H02Y H 0.783893 0.168253 0.335565 0.083 Uiso 1 1 calc R U . . .
H H 0.717549 0.143968 0.371775 0.083 Uiso 1 1 calc R U . . .
HA H 0.908968 0.159799 0.372167 0.083 Uiso 1 1 calc R U . . .
C02X C 0.8241(8) 0.0512(2) 0.54364(16) 0.0512(15) Uani 1 1 d . . . . .
H02Z H 0.907526 0.025986 0.543784 0.061 Uiso 1 1 calc R U . . .
C02Y C 0.8796(8) 0.1909(2) 0.76506(13) 0.0493(15) Uani 1 1 d . . . . .
H02 H 0.917594 0.156083 0.770324 0.059 Uiso 1 1 calc R U . . .
HB H 0.759945 0.193252 0.768747 0.059 Uiso 1 1 calc R U . . .
C02Z C 0.1535(7) 0.5361(2) 0.75042(14) 0.0484(14) Uani 1 1 d . . . . .
H1 H 0.067666 0.539558 0.729470 0.073 Uiso 1 1 calc R U . . .
HC H 0.129388 0.559059 0.770344 0.073 Uiso 1 1 calc R U . . .
HD H 0.154518 0.501470 0.759622 0.073 Uiso 1 1 calc R U . . .
C030 C 0.9608(8) 0.0989(2) 0.45483(16) 0.0524(15) Uani 1 1 d . . . . .
H03A H 0.893679 0.100139 0.430430 0.063 Uiso 1 1 calc R U . . .
H03B H 0.922936 0.070008 0.469018 0.063 Uiso 1 1 calc R U . . .
C031 C 0.9782(8) 0.2268(2) 0.78971(14) 0.0497(15) Uani 1 1 d . . . . .
H03C H 0.939694 0.261111 0.784004 0.074 Uiso 1 1 calc R U . . .
H03D H 1.096226 0.224022 0.785728 0.074 Uiso 1 1 calc R U . . .
H03E H 0.963905 0.219094 0.815678 0.074 Uiso 1 1 calc R U . . .
C032 C 0.2941(9) 0.12792(19) 0.72378(15) 0.0551(16) Uani 1 1 d . . . . .
H03F H 0.207714 0.132728 0.741070 0.066 Uiso 1 1 calc R U . . .
H03G H 0.400551 0.119456 0.738413 0.066 Uiso 1 1 calc R U . . .
C033 C 0.7486(9) 0.0351(2) 0.64177(17) 0.0638(19) Uani 1 1 d . . . . .
H03H H 0.678131 0.026703 0.618641 0.077 Uiso 1 1 calc R U . . .
H03I H 0.679187 0.033515 0.662810 0.077 Uiso 1 1 calc R U . . .
C034 C 0.2446(9) 0.0874(2) 0.69680(18) 0.069(2) Uani 1 1 d . . . . .
H03J H 0.332184 0.082594 0.680205 0.104 Uiso 1 1 calc R U . . .
H03K H 0.140451 0.096613 0.682148 0.104 Uiso 1 1 calc R U . . .
H03L H 0.228393 0.056065 0.710224 0.104 Uiso 1 1 calc R U . . .
C035 C 0.5199(12) 0.6623(2) 0.66957(16) 0.090(3) Uani 1 1 d . . . . .
H03M H 0.558020 0.696776 0.666246 0.134 Uiso 1 1 calc R U . . .
H03N H 0.588846 0.646530 0.690172 0.134 Uiso 1 1 calc R U . . .
H03O H 0.403480 0.662720 0.675111 0.134 Uiso 1 1 calc R U . . .
C036 C 0.8945(10) -0.0016(2) 0.64787(19) 0.077(2) Uani 1 1 d . . . . .
H03P H 0.965580 0.001719 0.627553 0.116 Uiso 1 1 calc R U . . .
H03Q H 0.851872 -0.035997 0.648453 0.116 Uiso 1 1 calc R U . . .
H03R H 0.959634 0.005990 0.671510 0.116 Uiso 1 1 calc R U . . .
C037 C 1.1419(9) 0.0938(3) 0.4497(3) 0.101(3) Uani 1 1 d . . . . .
H03S H 1.159427 0.063272 0.435473 0.151 Uiso 1 1 calc R U . . .
H03T H 1.206481 0.091612 0.474071 0.151 Uiso 1 1 calc R U . . .
H03U H 1.178439 0.123065 0.436300 0.151 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'
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'
N N 0.0061 0.0033 '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'
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
O003 Fe01 N00B 102.68(13) . . ?
O003 Fe01 N00C 101.00(13) . . ?
O003 Fe01 N00E 102.28(13) . . ?
O003 Fe01 N00F 101.66(13) . . ?
N00B Fe01 N00F 85.96(13) . . ?
N00C Fe01 N00B 89.52(13) . . ?
N00C Fe01 N00F 157.34(13) . . ?
N00E Fe01 N00B 155.04(13) . . ?
N00E Fe01 N00C 85.30(13) . . ?
N00E Fe01 N00F 89.48(13) . . ?
O003 Fe02 N00H 102.28(13) . . ?
O003 Fe02 N00I 103.49(13) . . ?
O003 Fe02 N00J 98.95(13) . . ?
O003 Fe02 N00K 102.01(13) . . ?
N00H Fe02 N00I 154.23(14) . . ?
N00H Fe02 N00J 89.60(13) . . ?
N00H Fe02 N00K 85.47(13) . . ?
N00I Fe02 N00J 86.16(13) . . ?
N00K Fe02 N00I 89.46(14) . . ?
N00K Fe02 N00J 159.03(14) . . ?
Fe02 O003 Fe01 175.13(18) . . ?
C00Z O004 C02G 116.1(3) . . ?
C02B O005 C02K 115.8(3) . . ?
C01O O007 C02S 115.1(4) . . ?
C01B O008 C02T 116.5(4) . . ?
C018 N00B Fe01 128.3(3) . . ?
C019 N00B Fe01 124.4(3) . . ?
C019 N00B C018 106.4(3) . . ?
C010 N00C Fe01 126.1(3) . . ?
C01E N00C Fe01 123.4(3) . . ?
C01E N00C C010 106.2(3) . . ?
C00V N00E Fe01 124.4(3) . . ?
C00V N00E C017 105.8(3) . . ?
C017 N00E Fe01 127.9(3) . . ?
C00U N00F Fe01 126.4(3) . . ?
C01A N00F Fe01 124.4(3) . . ?
C01A N00F C00U 107.5(3) . . ?
C023 O00G C030 115.5(4) . . ?
C00W N00H Fe02 128.3(3) . . ?
C00W N00H C011 106.1(3) . . ?
C011 N00H Fe02 124.2(3) . . ?
C014 N00I Fe02 127.9(3) . . ?
C014 N00I C01M 107.0(3) . . ?
C01M N00I Fe02 124.6(3) . . ?
C00Y N00J Fe02 121.8(3) . . ?
C01J N00J Fe02 125.5(3) . . ?
C01J N00J C00Y 107.2(3) . . ?
C01D N00K Fe02 126.4(3) . . ?
C01D N00K C01L 105.9(3) . . ?
C01L N00K Fe02 123.2(3) . . ?
C02N O00L C033 114.8(5) . . ?
C02J O00M C02Y 115.2(4) . . ?
C02F O00N C032 114.9(4) . . ?
C018 C00S C00Z 128.9(3) . . ?
C01Y C00S C00Z 123.6(4) . . ?
C01Y C00S C018 107.1(3) . . ?
C01R C00T C016 122.3(4) . . ?
C024 C00T C016 118.9(4) . . ?
C024 C00T C01R 118.8(4) . . ?
N00F C00U C00X 108.1(3) . . ?
C016 C00U N00F 125.6(4) . . ?
C016 C00U C00X 126.3(4) . . ?
N00E C00V C012 126.0(4) . . ?
N00E C00V C01C 110.2(3) . . ?
C012 C00V C01C 123.8(4) . . ?
N00H C00W C015 109.8(4) . . ?
N00H C00W C01F 125.0(4) . . ?
C01F C00W C015 125.2(4) . . ?
C00U C00X C01O 129.0(4) . . ?
C01S C00X C00U 107.9(4) . . ?
C01S C00X C01O 123.0(4) . . ?
N00J C00Y C01G 108.9(4) . . ?
N00J C00Y C01Q 124.6(4) . . ?
C01Q C00Y C01G 126.4(4) . . ?
O004 C00Z C00S 107.3(4) . . ?
O006 C00Z O004 126.3(4) . . ?
O006 C00Z C00S 126.4(4) . . ?
N00C C010 C01N 108.3(4) . . ?
C013 C010 N00C 125.6(4) . . ?
C013 C010 C01N 126.1(4) . . ?
N00H C011 C01I 109.6(4) . . ?
C01Q C011 N00H 126.1(4) . . ?
C01Q C011 C01I 124.0(4) . . ?
C00V C012 H012 116.5 . . ?
C00V C012 C01A 126.9(4) . . ?
C01A C012 H012 116.5 . . ?
C010 C013 C017 123.1(4) . . ?
C010 C013 C01K 118.1(4) . . ?
C017 C013 C01K 118.7(4) . . ?
N00I C014 C01V 109.3(3) . . ?
N00I C014 C029 125.3(4) . . ?
C029 C014 C01V 125.3(4) . . ?
C00W C015 H015 126.5 . . ?
C01I C015 C00W 106.9(4) . . ?
C01I C015 H015 126.5 . . ?
C00U C016 C00T 118.6(3) . . ?
C00U C016 C018 125.2(4) . . ?
C018 C016 C00T 116.2(4) . . ?
N00E C017 C013 125.1(4) . . ?
N00E C017 C01X 110.2(3) . . ?
C013 C017 C01X 124.6(4) . . ?
N00B C018 C00S 109.1(3) . . ?
N00B C018 C016 124.1(4) . . ?
C016 C018 C00S 126.7(4) . . ?
N00B C019 C01U 124.6(4) . . ?
N00B C019 C01Y 110.6(3) . . ?
C01U C019 C01Y 124.8(4) . . ?
N00F C01A C012 125.2(4) . . ?
N00F C01A C01S 110.0(4) . . ?
C012 C01A C01S 124.8(4) . . ?
O008 C01B C01T 110.8(4) . . ?
O00A C01B O008 123.4(4) . . ?
O00A C01B C01T 125.8(4) . . ?
C00V C01C H01C 126.4 . . ?
C01X C01C C00V 107.1(4) . . ?
C01X C01C H01C 126.4 . . ?
N00K C01D C01F 125.0(4) . . ?
N00K C01D C022 109.5(4) . . ?
C01F C01D C022 125.6(4) . . ?
N00C C01E C01P 110.3(4) . . ?
N00C C01E C01U 126.2(4) . . ?
C01U C01E C01P 123.4(4) . . ?
C00W C01F C021 117.7(4) . . ?
C01D C01F C00W 123.3(4) . . ?
C01D C01F C021 119.0(4) . . ?
C00Y C01G C02J 129.9(4) . . ?
C01W C01G C00Y 107.4(4) . . ?
C01W C01G C02J 122.4(4) . . ?
C01K C01H H01H 119.9 . . ?
C020 C01H H01H 119.9 . . ?
C020 C01H C01K 120.2(4) . . ?
C011 C01I H01I 126.3 . . ?
C015 C01I C011 107.4(4) . . ?
C015 C01I H01I 126.3 . . ?
N00J C01J C01W 109.8(4) . . ?
N00J C01J C029 124.4(4) . . ?
C029 C01J C01W 125.8(4) . . ?
C01H C01K C013 120.8(4) . . ?
C01H C01K C026 119.1(4) . . ?
C026 C01K C013 120.1(4) . . ?
N00K C01L C027 110.0(4) . . ?
C02C C01L N00K 125.0(4) . . ?
C02C C01L C027 125.1(4) . . ?
N00I C01M C01T 109.3(4) . . ?
N00I C01M C02C 124.8(4) . . ?
C02C C01M C01T 125.9(4) . . ?
C010 C01N H01N 126.2 . . ?
C01P C01N C010 107.7(4) . . ?
C01P C01N H01N 126.2 . . ?
O007 C01O C00X 109.5(4) . . ?
O009 C01O O007 125.1(4) . . ?
O009 C01O C00X 125.4(4) . . ?
C01E C01P H01P 126.3 . . ?
C01N C01P C01E 107.4(4) . . ?
C01N C01P H01P 126.3 . . ?
C00Y C01Q H01Q 116.3 . . ?
C011 C01Q C00Y 127.3(4) . . ?
C011 C01Q H01Q 116.3 . . ?
C00T C01R H01R 119.9 . . ?
C028 C01R C00T 120.2(4) . . ?
C028 C01R H01R 119.9 . . ?
C00X C01S C01A 106.5(4) . . ?
C00X C01S C02F 122.4(4) . . ?
C01A C01S C02F 131.1(4) . . ?
C01M C01T C01B 125.2(4) . . ?
C01V C01T C01B 127.2(4) . . ?
C01V C01T C01M 107.7(4) . . ?
C019 C01U H01U 116.4 . . ?
C01E C01U C019 127.1(4) . . ?
C01E C01U H01U 116.4 . . ?
C014 C01V C023 129.1(4) . . ?
C01T C01V C014 106.6(4) . . ?
C01T C01V C023 124.1(4) . . ?
C01G C01W C01J 106.5(4) . . ?
C01G C01W C02N 123.2(4) . . ?
C01J C01W C02N 130.1(4) . . ?
C017 C01X H01X 126.7 . . ?
C01C C01X C017 106.6(4) . . ?
C01C C01X H01X 126.7 . . ?
C00S C01Y C019 106.6(4) . . ?
C00S C01Y C02B 128.7(4) . . ?
C019 C01Y C02B 124.6(4) . . ?
C02A C01Z C029 120.2(4) . . ?
C02A C01Z C02Q 118.9(5) . . ?
C02Q C01Z C029 120.9(4) . . ?
C01H C020 H020 119.8 . . ?
C02E C020 C01H 120.3(4) . . ?
C02E C020 H020 119.8 . . ?
C025 C021 C01F 119.7(4) . . ?
C02L C021 C01F 122.1(4) . . ?
C02L C021 C025 118.3(4) . . ?
C01D C022 H022 126.6 . . ?
C027 C022 C01D 106.8(4) . . ?
C027 C022 H022 126.6 . . ?
O00D C023 O00G 125.8(5) . . ?
O00D C023 C01V 124.7(5) . . ?
O00G C023 C01V 109.4(4) . . ?
C00T C024 H024 119.6 . . ?
C00T C024 C02H 120.8(4) . . ?
C02H C024 H024 119.6 . . ?
C021 C025 H025 119.8 . . ?
C02I C025 C021 120.3(5) . . ?
C02I C025 H025 119.8 . . ?
C01K C026 H026 119.8 . . ?
C01K C026 C02D 120.3(4) . . ?
C02D C026 H026 119.8 . . ?
C01L C027 H027 126.1 . . ?
C022 C027 C01L 107.9(4) . . ?
C022 C027 H027 126.1 . . ?
C01R C028 H028 120.0 . . ?
C02M C028 C01R 119.9(4) . . ?
C02M C028 H028 120.0 . . ?
C014 C029 C01J 123.8(4) . . ?
C014 C029 C01Z 117.9(4) . . ?
C01J C029 C01Z 118.3(4) . . ?
C01Z C02A H02A 119.7 . . ?
C01Z C02A C02O 120.6(5) . . ?
C02O C02A H02A 119.7 . . ?
O005 C02B C01Y 112.3(4) . . ?
O00O C02B O005 122.0(4) . . ?
O00O C02B C01Y 125.7(4) . . ?
C01L C02C C01M 127.7(4) . . ?
C01L C02C H02C 116.1 . . ?
C01M C02C H02C 116.1 . . ?
C026 C02D H02D 120.3 . . ?
C02E C02D C026 119.3(4) . . ?
C02E C02D H02D 120.3 . . ?
C020 C02E C02D 120.8(4) . . ?
C020 C02E H02E 119.6 . . ?
C02D C02E H02E 119.6 . . ?
O00N C02F C01S 114.0(4) . . ?
O00P C02F O00N 123.6(4) . . ?
O00P C02F C01S 122.4(4) . . ?
O004 C02G H02B 110.5 . . ?
O004 C02G H02F 110.5 . . ?
O004 C02G C02Z 106.4(4) . . ?
H02B C02G H02F 108.6 . . ?
C02Z C02G H02B 110.5 . . ?
C02Z C02G H02F 110.5 . . ?
C024 C02H H02H 120.0 . . ?
C02M C02H C024 120.0(5) . . ?
C02M C02H H02H 120.0 . . ?
C025 C02I H02I 119.6 . . ?
C02P C02I C025 120.7(5) . . ?
C02P C02I H02I 119.6 . . ?
O00M C02J C01G 112.3(4) . . ?
O00R C02J O00M 124.3(4) . . ?
O00R C02J C01G 123.3(4) . . ?
O005 C02K H02G 110.4 . . ?
O005 C02K H02J 110.4 . . ?
O005 C02K C035 106.6(4) . . ?
H02G C02K H02J 108.6 . . ?
C035 C02K H02G 110.4 . . ?
C035 C02K H02J 110.4 . . ?
C021 C02L H02L 119.6 . . ?
C02V C02L C021 120.8(5) . . ?
C02V C02L H02L 119.6 . . ?
C028 C02M H02M 119.9 . . ?
C02H C02M C028 120.2(4) . . ?
C02H C02M H02M 119.9 . . ?
O00L C02N C01W 111.7(5) . . ?
O00Q C02N O00L 125.0(5) . . ?
O00Q C02N C01W 123.2(5) . . ?
C02A C02O H02O 120.1 . . ?
C02R C02O C02A 119.9(5) . . ?
C02R C02O H02O 120.1 . . ?
C02I C02P H02P 120.1 . . ?
C02I C02P C02V 119.7(5) . . ?
C02V C02P H02P 120.1 . . ?
C01Z C02Q H02Q 119.7 . . ?
C01Z C02Q C02X 120.6(5) . . ?
C02X C02Q H02Q 119.7 . . ?
C02O C02R H02R 119.8 . . ?
C02X C02R C02O 120.4(5) . . ?
C02X C02R H02R 119.8 . . ?
O007 C02S H02K 110.4 . . ?
O007 C02S H02N 110.4 . . ?
O007 C02S C02U 106.6(4) . . ?
H02K C02S H02N 108.6 . . ?
C02U C02S H02K 110.4 . . ?
C02U C02S H02N 110.4 . . ?
O008 C02T H02S 110.3 . . ?
O008 C02T H02T 110.3 . . ?
O008 C02T C02W 107.3(4) . . ?
H02S C02T H02T 108.5 . . ?
C02W C02T H02S 110.3 . . ?
C02W C02T H02T 110.3 . . ?
C02S C02U H02U 109.5 . . ?
C02S C02U H02V 109.5 . . ?
C02S C02U H02W 109.5 . . ?
H02U C02U H02V 109.5 . . ?
H02U C02U H02W 109.5 . . ?
H02V C02U H02W 109.5 . . ?
C02L C02V H02X 119.9 . . ?
C02P C02V C02L 120.1(5) . . ?
C02P C02V H02X 119.9 . . ?
C02T C02W H02Y 109.5 . . ?
C02T C02W H 109.5 . . ?
C02T C02W HA 109.5 . . ?
H02Y C02W H 109.5 . . ?
H02Y C02W HA 109.5 . . ?
H C02W HA 109.5 . . ?
C02Q C02X H02Z 120.2 . . ?
C02R C02X C02Q 119.7(5) . . ?
C02R C02X H02Z 120.2 . . ?
O00M C02Y H02 110.5 . . ?
O00M C02Y HB 110.5 . . ?
O00M C02Y C031 106.0(4) . . ?
H02 C02Y HB 108.7 . . ?
C031 C02Y H02 110.5 . . ?
C031 C02Y HB 110.5 . . ?
C02G C02Z H1 109.5 . . ?
C02G C02Z HC 109.5 . . ?
C02G C02Z HD 109.5 . . ?
H1 C02Z HC 109.5 . . ?
H1 C02Z HD 109.5 . . ?
HC C02Z HD 109.5 . . ?
O00G C030 H03A 110.4 . . ?
O00G C030 H03B 110.4 . . ?
O00G C030 C037 106.7(5) . . ?
H03A C030 H03B 108.6 . . ?
C037 C030 H03A 110.4 . . ?
C037 C030 H03B 110.4 . . ?
C02Y C031 H03C 109.5 . . ?
C02Y C031 H03D 109.5 . . ?
C02Y C031 H03E 109.5 . . ?
H03C C031 H03D 109.5 . . ?
H03C C031 H03E 109.5 . . ?
H03D C031 H03E 109.5 . . ?
O00N C032 H03F 110.4 . . ?
O00N C032 H03G 110.4 . . ?
O00N C032 C034 106.5(4) . . ?
H03F C032 H03G 108.6 . . ?
C034 C032 H03F 110.4 . . ?
C034 C032 H03G 110.4 . . ?
O00L C033 H03H 110.4 . . ?
O00L C033 H03I 110.4 . . ?
O00L C033 C036 106.7(5) . . ?
H03H C033 H03I 108.6 . . ?
C036 C033 H03H 110.4 . . ?
C036 C033 H03I 110.4 . . ?
C032 C034 H03J 109.5 . . ?
C032 C034 H03K 109.5 . . ?
C032 C034 H03L 109.5 . . ?
H03J C034 H03K 109.5 . . ?
H03J C034 H03L 109.5 . . ?
H03K C034 H03L 109.5 . . ?
C02K C035 H03M 109.5 . . ?
C02K C035 H03N 109.5 . . ?
C02K C035 H03O 109.5 . . ?
H03M C035 H03N 109.5 . . ?
H03M C035 H03O 109.5 . . ?
H03N C035 H03O 109.5 . . ?
C033 C036 H03P 109.5 . . ?
C033 C036 H03Q 109.5 . . ?
C033 C036 H03R 109.5 . . ?
H03P C036 H03Q 109.5 . . ?
H03P C036 H03R 109.5 . . ?
H03Q C036 H03R 109.5 . . ?
C030 C037 H03S 109.5 . . ?
C030 C037 H03T 109.5 . . ?
C030 C037 H03U 109.5 . . ?
H03S C037 H03T 109.5 . . ?
H03S C037 H03U 109.5 . . ?
H03T C037 H03U 109.5 . . ?
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 O003 1.760(3) . ?
Fe01 N00B 2.082(3) . ?
Fe01 N00C 2.067(3) . ?
Fe01 N00E 2.059(3) . ?
Fe01 N00F 2.085(3) . ?
Fe02 O003 1.753(3) . ?
Fe02 N00H 2.060(3) . ?
Fe02 N00I 2.079(4) . ?
Fe02 N00J 2.089(3) . ?
Fe02 N00K 2.064(3) . ?
O004 C00Z 1.342(5) . ?
O004 C02G 1.463(5) . ?
O005 C02B 1.336(5) . ?
O005 C02K 1.453(5) . ?
O006 C00Z 1.196(5) . ?
O007 C01O 1.343(5) . ?
O007 C02S 1.453(5) . ?
O008 C01B 1.337(6) . ?
O008 C02T 1.459(5) . ?
O009 C01O 1.198(5) . ?
O00A C01B 1.208(5) . ?
N00B C018 1.390(5) . ?
N00B C019 1.364(5) . ?
N00C C010 1.389(5) . ?
N00C C01E 1.354(5) . ?
O00D C023 1.206(6) . ?
N00E C00V 1.369(5) . ?
N00E C017 1.378(5) . ?
N00F C00U 1.389(5) . ?
N00F C01A 1.358(5) . ?
O00G C023 1.326(6) . ?
O00G C030 1.440(6) . ?
N00H C00W 1.373(5) . ?
N00H C011 1.375(5) . ?
N00I C014 1.375(5) . ?
N00I C01M 1.376(5) . ?
N00J C00Y 1.379(5) . ?
N00J C01J 1.368(6) . ?
N00K C01D 1.373(6) . ?
N00K C01L 1.382(5) . ?
O00L C02N 1.309(6) . ?
O00L C033 1.459(6) . ?
O00M C02J 1.325(6) . ?
O00M C02Y 1.468(5) . ?
O00N C02F 1.327(5) . ?
O00N C032 1.465(6) . ?
O00O C02B 1.203(5) . ?
O00P C02F 1.203(5) . ?
O00Q C02N 1.207(6) . ?
O00R C02J 1.207(6) . ?
C00S C00Z 1.505(6) . ?
C00S C018 1.435(6) . ?
C00S C01Y 1.374(5) . ?
C00T C016 1.515(5) . ?
C00T C01R 1.389(6) . ?
C00T C024 1.379(6) . ?
C00U C00X 1.445(5) . ?
C00U C016 1.382(6) . ?
C00V C012 1.382(6) . ?
C00V C01C 1.437(6) . ?
C00W C015 1.441(6) . ?
C00W C01F 1.407(6) . ?
C00X C01O 1.501(6) . ?
C00X C01S 1.360(6) . ?
C00Y C01G 1.442(6) . ?
C00Y C01Q 1.385(6) . ?
C010 C013 1.380(6) . ?
C010 C01N 1.454(6) . ?
C011 C01I 1.440(6) . ?
C011 C01Q 1.371(6) . ?
C012 H012 0.9500 . ?
C012 C01A 1.396(6) . ?
C013 C017 1.413(6) . ?
C013 C01K 1.495(5) . ?
C014 C01V 1.450(6) . ?
C014 C029 1.411(6) . ?
C015 H015 0.9500 . ?
C015 C01I 1.347(6) . ?
C016 C018 1.401(6) . ?
C017 C01X 1.437(6) . ?
C019 C01U 1.411(5) . ?
C019 C01Y 1.427(6) . ?
C01A C01S 1.443(6) . ?
C01B C01T 1.483(6) . ?
C01C H01C 0.9500 . ?
C01C C01X 1.358(6) . ?
C01D C01F 1.403(6) . ?
C01D C022 1.451(6) . ?
C01E C01P 1.439(5) . ?
C01E C01U 1.374(6) . ?
C01F C021 1.496(6) . ?
C01G C01W 1.371(6) . ?
C01G C02J 1.490(6) . ?
C01H H01H 0.9500 . ?
C01H C01K 1.391(6) . ?
C01H C020 1.389(6) . ?
C01I H01I 0.9500 . ?
C01J C01W 1.442(6) . ?
C01J C029 1.417(6) . ?
C01K C026 1.392(6) . ?
C01L C027 1.422(6) . ?
C01L C02C 1.377(6) . ?
C01M C01T 1.438(6) . ?
C01M C02C 1.390(6) . ?
C01N H01N 0.9500 . ?
C01N C01P 1.322(6) . ?
C01P H01P 0.9500 . ?
C01Q H01Q 0.9500 . ?
C01R H01R 0.9500 . ?
C01R C028 1.388(6) . ?
C01S C02F 1.476(6) . ?
C01T C01V 1.358(6) . ?
C01U H01U 0.9500 . ?
C01V C023 1.497(6) . ?
C01W C02N 1.497(7) . ?
C01X H01X 0.9500 . ?
C01Y C02B 1.464(6) . ?
C01Z C029 1.498(6) . ?
C01Z C02A 1.375(7) . ?
C01Z C02Q 1.381(7) . ?
C020 H020 0.9500 . ?
C020 C02E 1.371(6) . ?
C021 C025 1.394(6) . ?
C021 C02L 1.393(6) . ?
C022 H022 0.9500 . ?
C022 C027 1.343(6) . ?
C024 H024 0.9500 . ?
C024 C02H 1.380(6) . ?
C025 H025 0.9500 . ?
C025 C02I 1.385(7) . ?
C026 H026 0.9500 . ?
C026 C02D 1.401(6) . ?
C027 H027 0.9500 . ?
C028 H028 0.9500 . ?
C028 C02M 1.374(7) . ?
C02A H02A 0.9500 . ?
C02A C02O 1.379(7) . ?
C02C H02C 0.9500 . ?
C02D H02D 0.9500 . ?
C02D C02E 1.378(7) . ?
C02E H02E 0.9500 . ?
C02G H02B 0.9900 . ?
C02G H02F 0.9900 . ?
C02G C02Z 1.504(7) . ?
C02H H02H 0.9500 . ?
C02H C02M 1.371(7) . ?
C02I H02I 0.9500 . ?
C02I C02P 1.374(7) . ?
C02K H02G 0.9900 . ?
C02K H02J 0.9900 . ?
C02K C035 1.465(7) . ?
C02L H02L 0.9500 . ?
C02L C02V 1.388(7) . ?
C02M H02M 0.9500 . ?
C02O H02O 0.9500 . ?
C02O C02R 1.376(8) . ?
C02P H02P 0.9500 . ?
C02P C02V 1.375(7) . ?
C02Q H02Q 0.9500 . ?
C02Q C02X 1.386(7) . ?
C02R H02R 0.9500 . ?
C02R C02X 1.360(8) . ?
C02S H02K 0.9900 . ?
C02S H02N 0.9900 . ?
C02S C02U 1.498(7) . ?
C02T H02S 0.9900 . ?
C02T H02T 0.9900 . ?
C02T C02W 1.482(7) . ?
C02U H02U 0.9800 . ?
C02U H02V 0.9800 . ?
C02U H02W 0.9800 . ?
C02V H02X 0.9500 . ?
C02W H02Y 0.9800 . ?
C02W H 0.9800 . ?
C02W HA 0.9800 . ?
C02X H02Z 0.9500 . ?
C02Y H02 0.9900 . ?
C02Y HB 0.9900 . ?
C02Y C031 1.485(7) . ?
C02Z H1 0.9800 . ?
C02Z HC 0.9800 . ?
C02Z HD 0.9800 . ?
C030 H03A 0.9900 . ?
C030 H03B 0.9900 . ?
C030 C037 1.498(9) . ?
C031 H03C 0.9800 . ?
C031 H03D 0.9800 . ?
C031 H03E 0.9800 . ?
C032 H03F 0.9900 . ?
C032 H03G 0.9900 . ?
C032 C034 1.485(8) . ?
C033 H03H 0.9900 . ?
C033 H03I 0.9900 . ?
C033 C036 1.529(9) . ?
C034 H03J 0.9800 . ?
C034 H03K 0.9800 . ?
C034 H03L 0.9800 . ?
C035 H03M 0.9800 . ?
C035 H03N 0.9800 . ?
C035 H03O 0.9800 . ?
C036 H03P 0.9800 . ?
C036 H03Q 0.9800 . ?
C036 H03R 0.9800 . ?
C037 H03S 0.9800 . ?
C037 H03T 0.9800 . ?
C037 H03U 0.9800 . ?
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 N00B C018 C00S 172.1(3) . . . . ?
Fe01 N00B C018 C016 -4.6(6) . . . . ?
Fe01 N00B C019 C01U 9.0(6) . . . . ?
Fe01 N00B C019 C01Y -171.7(3) . . . . ?
Fe01 N00C C010 C013 23.5(6) . . . . ?
Fe01 N00C C010 C01N -155.5(3) . . . . ?
Fe01 N00C C01E C01P 157.3(3) . . . . ?
Fe01 N00C C01E C01U -19.6(6) . . . . ?
Fe01 N00E C00V C012 11.2(6) . . . . ?
Fe01 N00E C00V C01C -167.8(3) . . . . ?
Fe01 N00E C017 C013 -10.9(6) . . . . ?
Fe01 N00E C017 C01X 167.5(3) . . . . ?
Fe01 N00F C00U C00X -164.9(3) . . . . ?
Fe01 N00F C00U C016 17.6(6) . . . . ?
Fe01 N00F C01A C012 -13.8(6) . . . . ?
Fe01 N00F C01A C01S 165.8(3) . . . . ?
Fe02 N00H C00W C015 171.4(3) . . . . ?
Fe02 N00H C00W C01F -7.2(6) . . . . ?
Fe02 N00H C011 C01I -171.3(3) . . . . ?
Fe02 N00H C011 C01Q 3.1(6) . . . . ?
Fe02 N00I C014 C01V 176.4(3) . . . . ?
Fe02 N00I C014 C029 0.6(6) . . . . ?
Fe02 N00I C01M C01T -175.5(3) . . . . ?
Fe02 N00I C01M C02C 4.1(6) . . . . ?
Fe02 N00J C00Y C01G 152.6(3) . . . . ?
Fe02 N00J C00Y C01Q -27.5(6) . . . . ?
Fe02 N00J C01J C01W -150.6(3) . . . . ?
Fe02 N00J C01J C029 30.2(6) . . . . ?
Fe02 N00K C01D C01F 25.1(6) . . . . ?
Fe02 N00K C01D C022 -155.3(3) . . . . ?
Fe02 N00K C01L C027 156.7(3) . . . . ?
Fe02 N00K C01L C02C -22.7(6) . . . . ?
O008 C01B C01T C01M 168.6(4) . . . . ?
O008 C01B C01T C01V -11.3(6) . . . . ?
O00A C01B C01T C01M -11.4(7) . . . . ?
O00A C01B C01T C01V 168.8(5) . . . . ?
N00B C019 C01U C01E 4.1(7) . . . . ?
N00B C019 C01Y C00S 0.2(5) . . . . ?
N00B C019 C01Y C02B 179.6(4) . . . . ?
N00C C010 C013 C017 -1.2(7) . . . . ?
N00C C010 C013 C01K -177.8(4) . . . . ?
N00C C010 C01N C01P -2.1(5) . . . . ?
N00C C01E C01P C01N -0.8(5) . . . . ?
N00C C01E C01U C019 1.8(7) . . . . ?
N00E C00V C012 C01A 2.3(7) . . . . ?
N00E C00V C01C C01X 1.1(5) . . . . ?
N00E C017 C01X C01C -2.2(5) . . . . ?
N00F C00U C00X C01O -177.5(4) . . . . ?
N00F C00U C00X C01S -1.0(5) . . . . ?
N00F C00U C016 C00T -174.7(4) . . . . ?
N00F C00U C016 C018 3.0(7) . . . . ?
N00F C01A C01S C00X -0.5(5) . . . . ?
N00F C01A C01S C02F 176.8(4) . . . . ?
N00H C00W C015 C01I -3.5(5) . . . . ?
N00H C00W C01F C01D -7.3(7) . . . . ?
N00H C00W C01F C021 169.3(4) . . . . ?
N00H C011 C01I C015 1.4(5) . . . . ?
N00H C011 C01Q C00Y 6.2(7) . . . . ?
N00I C014 C01V C01T -4.0(5) . . . . ?
N00I C014 C01V C023 171.7(4) . . . . ?
N00I C014 C029 C01J -9.0(7) . . . . ?
N00I C014 C029 C01Z 170.8(4) . . . . ?
N00I C01M C01T C01B -179.1(4) . . . . ?
N00I C01M C01T C01V 0.8(5) . . . . ?
N00I C01M C02C C01L 7.5(7) . . . . ?
N00J C00Y C01G C01W 0.8(5) . . . . ?
N00J C00Y C01G C02J -172.1(5) . . . . ?
N00J C00Y C01Q C011 7.6(7) . . . . ?
N00J C01J C01W C01G -2.8(5) . . . . ?
N00J C01J C01W C02N 171.7(5) . . . . ?
N00J C01J C029 C014 -7.3(7) . . . . ?
N00J C01J C029 C01Z 172.9(4) . . . . ?
N00K C01D C01F C00W -2.0(7) . . . . ?
N00K C01D C01F C021 -178.6(4) . . . . ?
N00K C01D C022 C027 -1.3(5) . . . . ?
N00K C01L C027 C022 0.0(5) . . . . ?
N00K C01L C02C C01M 2.7(8) . . . . ?
C00S C01Y C02B O005 -9.3(7) . . . . ?
C00S C01Y C02B O00O 170.6(5) . . . . ?
C00T C016 C018 N00B 167.9(4) . . . . ?
C00T C016 C018 C00S -8.2(6) . . . . ?
C00T C01R C028 C02M -0.6(7) . . . . ?
C00T C024 C02H C02M 0.1(7) . . . . ?
C00U N00F C01A C012 -179.7(4) . . . . ?
C00U N00F C01A C01S -0.1(5) . . . . ?
C00U C00X C01O O007 90.4(5) . . . . ?
C00U C00X C01O O009 -91.4(6) . . . . ?
C00U C00X C01S C01A 0.9(5) . . . . ?
C00U C00X C01S C02F -176.7(4) . . . . ?
C00U C016 C018 N00B -9.9(6) . . . . ?
C00U C016 C018 C00S 174.0(4) . . . . ?
C00V N00E C017 C013 -175.6(4) . . . . ?
C00V N00E C017 C01X 2.8(4) . . . . ?
C00V C012 C01A N00F -0.8(7) . . . . ?
C00V C012 C01A C01S 179.7(4) . . . . ?
C00V C01C C01X C017 0.6(5) . . . . ?
C00W N00H C011 C01I -3.5(4) . . . . ?
C00W N00H C011 C01Q 170.9(4) . . . . ?
C00W C015 C01I C011 1.2(5) . . . . ?
C00W C01F C021 C025 -52.1(6) . . . . ?
C00W C01F C021 C02L 128.3(5) . . . . ?
C00X C00U C016 C00T 8.2(6) . . . . ?
C00X C00U C016 C018 -174.0(4) . . . . ?
C00X C01S C02F O00N 175.4(4) . . . . ?
C00X C01S C02F O00P -2.1(8) . . . . ?
C00Y N00J C01J C01W 3.3(5) . . . . ?
C00Y N00J C01J C029 -175.8(4) . . . . ?
C00Y C01G C01W C01J 1.2(5) . . . . ?
C00Y C01G C01W C02N -173.8(5) . . . . ?
C00Y C01G C02J O00M -18.9(7) . . . . ?
C00Y C01G C02J O00R 158.7(5) . . . . ?
C00Z O004 C02G C02Z -160.1(4) . . . . ?
C00Z C00S C018 N00B 170.0(4) . . . . ?
C00Z C00S C018 C016 -13.5(7) . . . . ?
C00Z C00S C01Y C019 -171.7(4) . . . . ?
C00Z C00S C01Y C02B 9.0(7) . . . . ?
C010 N00C C01E C01P -0.5(5) . . . . ?
C010 N00C C01E C01U -177.5(4) . . . . ?
C010 C013 C017 N00E -5.6(7) . . . . ?
C010 C013 C017 C01X 176.3(4) . . . . ?
C010 C013 C01K C01H -55.4(6) . . . . ?
C010 C013 C01K C026 122.1(5) . . . . ?
C010 C01N C01P C01E 1.7(5) . . . . ?
C011 N00H C00W C015 4.3(4) . . . . ?
C011 N00H C00W C01F -174.3(4) . . . . ?
C012 C00V C01C C01X -177.8(4) . . . . ?
C012 C01A C01S C00X 179.1(4) . . . . ?
C012 C01A C01S C02F -3.6(8) . . . . ?
C013 C010 C01N C01P 178.8(4) . . . . ?
C013 C017 C01X C01C 176.2(4) . . . . ?
C013 C01K C026 C02D -177.2(4) . . . . ?
C014 N00I C01M C01T -3.3(5) . . . . ?
C014 N00I C01M C02C 176.4(4) . . . . ?
C014 C01V C023 O00D 101.5(6) . . . . ?
C014 C01V C023 O00G -81.7(6) . . . . ?
C015 C00W C01F C01D 174.3(4) . . . . ?
C015 C00W C01F C021 -9.1(6) . . . . ?
C016 C00T C01R C028 -179.5(4) . . . . ?
C016 C00T C024 C02H 179.8(4) . . . . ?
C016 C00U C00X C01O 0.0(7) . . . . ?
C016 C00U C00X C01S 176.5(4) . . . . ?
C017 N00E C00V C012 176.5(4) . . . . ?
C017 N00E C00V C01C -2.4(5) . . . . ?
C017 C013 C01K C01H 127.9(4) . . . . ?
C017 C013 C01K C026 -54.6(5) . . . . ?
C018 N00B C019 C01U 178.8(4) . . . . ?
C018 N00B C019 C01Y -1.9(5) . . . . ?
C018 C00S C00Z O004 -79.0(5) . . . . ?
C018 C00S C00Z O006 101.7(5) . . . . ?
C018 C00S C01Y C019 1.5(5) . . . . ?
C018 C00S C01Y C02B -177.9(4) . . . . ?
C019 N00B C018 C00S 2.8(4) . . . . ?
C019 N00B C018 C016 -173.9(4) . . . . ?
C019 C01Y C02B O005 171.4(4) . . . . ?
C019 C01Y C02B O00O -8.7(8) . . . . ?
C01A N00F C00U C00X 0.7(4) . . . . ?
C01A N00F C00U C016 -176.8(4) . . . . ?
C01A C01S C02F O00N -1.5(7) . . . . ?
C01A C01S C02F O00P -179.1(5) . . . . ?
C01B O008 C02T C02W 173.8(4) . . . . ?
C01B C01T C01V C014 -178.2(4) . . . . ?
C01B C01T C01V C023 5.8(7) . . . . ?
C01C C00V C012 C01A -178.9(4) . . . . ?
C01D N00K C01L C027 -0.8(5) . . . . ?
C01D N00K C01L C02C 179.8(4) . . . . ?
C01D C01F C021 C025 124.6(5) . . . . ?
C01D C01F C021 C02L -54.9(6) . . . . ?
C01D C022 C027 C01L 0.7(5) . . . . ?
C01E N00C C010 C013 -179.4(4) . . . . ?
C01E N00C C010 C01N 1.5(4) . . . . ?
C01F C00W C015 C01I 175.1(4) . . . . ?
C01F C01D C022 C027 178.4(4) . . . . ?
C01F C021 C025 C02I -179.9(4) . . . . ?
C01F C021 C02L C02V 179.7(4) . . . . ?
C01G C00Y C01Q C011 -172.5(4) . . . . ?
C01G C01W C02N O00L -79.4(6) . . . . ?
C01G C01W C02N O00Q 100.2(6) . . . . ?
C01H C01K C026 C02D 0.3(6) . . . . ?
C01H C020 C02E C02D 1.1(7) . . . . ?
C01I C011 C01Q C00Y 179.8(4) . . . . ?
C01J N00J C00Y C01G -2.6(5) . . . . ?
C01J N00J C00Y C01Q 177.4(4) . . . . ?
C01J C01W C02N O00L 106.9(6) . . . . ?
C01J C01W C02N O00Q -73.5(7) . . . . ?
C01K C013 C017 N00E 171.0(4) . . . . ?
C01K C013 C017 C01X -7.2(6) . . . . ?
C01K C01H C020 C02E 0.5(7) . . . . ?
C01K C026 C02D C02E 1.3(7) . . . . ?
C01L N00K C01D C01F -178.4(4) . . . . ?
C01L N00K C01D C022 1.2(5) . . . . ?
C01M N00I C014 C01V 4.5(5) . . . . ?
C01M N00I C014 C029 -171.4(4) . . . . ?
C01M C01T C01V C014 1.9(5) . . . . ?
C01M C01T C01V C023 -174.1(4) . . . . ?
C01N C010 C013 C017 177.7(4) . . . . ?
C01N C010 C013 C01K 1.2(6) . . . . ?
C01O O007 C02S C02U 164.9(4) . . . . ?
C01O C00X C01S C01A 177.6(4) . . . . ?
C01O C00X C01S C02F 0.0(7) . . . . ?
C01P C01E C01U C019 -174.8(4) . . . . ?
C01Q C00Y C01G C01W -179.1(4) . . . . ?
C01Q C00Y C01G C02J 7.9(8) . . . . ?
C01Q C011 C01I C015 -173.2(4) . . . . ?
C01R C00T C016 C00U -88.6(5) . . . . ?
C01R C00T C016 C018 93.4(5) . . . . ?
C01R C00T C024 C02H 0.2(7) . . . . ?
C01R C028 C02M C02H 1.0(7) . . . . ?
C01S C00X C01O O007 -85.6(5) . . . . ?
C01S C00X C01O O009 92.6(6) . . . . ?
C01T C01M C02C C01L -172.9(4) . . . . ?
C01T C01V C023 O00D -83.4(6) . . . . ?
C01T C01V C023 O00G 93.4(5) . . . . ?
C01U C019 C01Y C00S 179.5(4) . . . . ?
C01U C019 C01Y C02B -1.1(7) . . . . ?
C01U C01E C01P C01N 176.3(4) . . . . ?
C01V C014 C029 C01J 175.8(4) . . . . ?
C01V C014 C029 C01Z -4.4(7) . . . . ?
C01W C01G C02J O00M 169.1(5) . . . . ?
C01W C01G C02J O00R -13.4(8) . . . . ?
C01W C01J C029 C014 173.7(4) . . . . ?
C01W C01J C029 C01Z -6.1(7) . . . . ?
C01Y C00S C00Z O004 92.6(5) . . . . ?
C01Y C00S C00Z O006 -86.7(6) . . . . ?
C01Y C00S C018 N00B -2.7(5) . . . . ?
C01Y C00S C018 C016 173.8(4) . . . . ?
C01Y C019 C01U C01E -175.2(4) . . . . ?
C01Z C02A C02O C02R -0.2(7) . . . . ?
C01Z C02Q C02X C02R -1.5(8) . . . . ?
C020 C01H C01K C013 176.3(4) . . . . ?
C020 C01H C01K C026 -1.2(6) . . . . ?
C021 C025 C02I C02P 0.1(7) . . . . ?
C021 C02L C02V C02P 0.2(7) . . . . ?
C022 C01D C01F C00W 178.4(4) . . . . ?
C022 C01D C01F C021 1.8(7) . . . . ?
C023 O00G C030 C037 167.3(5) . . . . ?
C024 C00T C016 C00U 91.8(5) . . . . ?
C024 C00T C016 C018 -86.1(5) . . . . ?
C024 C00T C01R C028 0.0(6) . . . . ?
C024 C02H C02M C028 -0.7(8) . . . . ?
C025 C021 C02L C02V 0.2(7) . . . . ?
C025 C02I C02P C02V 0.3(8) . . . . ?
C026 C02D C02E C020 -2.0(7) . . . . ?
C027 C01L C02C C01M -176.6(4) . . . . ?
C029 C014 C01V C01T 171.8(4) . . . . ?
C029 C014 C01V C023 -12.4(7) . . . . ?
C029 C01J C01W C01G 176.3(4) . . . . ?
C029 C01J C01W C02N -9.2(8) . . . . ?
C029 C01Z C02A C02O 179.6(4) . . . . ?
C029 C01Z C02Q C02X -178.7(5) . . . . ?
C02A C01Z C029 C014 -79.2(6) . . . . ?
C02A C01Z C029 C01J 100.6(5) . . . . ?
C02A C01Z C02Q C02X 0.7(7) . . . . ?
C02A C02O C02R C02X -0.6(8) . . . . ?
C02B O005 C02K C035 175.0(5) . . . . ?
C02C C01L C027 C022 179.4(4) . . . . ?
C02C C01M C01T C01B 1.3(7) . . . . ?
C02C C01M C01T C01V -178.9(4) . . . . ?
C02F O00N C032 C034 -173.2(5) . . . . ?
C02G O004 C00Z O006 1.5(6) . . . . ?
C02G O004 C00Z C00S -177.8(3) . . . . ?
C02I C02P C02V C02L -0.5(8) . . . . ?
C02J O00M C02Y C031 -177.7(5) . . . . ?
C02J C01G C01W C01J 174.8(4) . . . . ?
C02J C01G C01W C02N -0.2(8) . . . . ?
C02K O005 C02B O00O -4.2(7) . . . . ?
C02K O005 C02B C01Y 175.7(4) . . . . ?
C02L C021 C025 C02I -0.3(7) . . . . ?
C02N O00L C033 C036 176.1(5) . . . . ?
C02O C02R C02X C02Q 1.4(9) . . . . ?
C02Q C01Z C029 C014 100.3(5) . . . . ?
C02Q C01Z C029 C01J -79.9(6) . . . . ?
C02Q C01Z C02A C02O 0.1(7) . . . . ?
C02S O007 C01O O009 0.2(6) . . . . ?
C02S O007 C01O C00X 178.4(3) . . . . ?
C02T O008 C01B O00A -4.4(7) . . . . ?
C02T O008 C01B C01T 175.7(4) . . . . ?
C02Y O00M C02J O00R -2.7(8) . . . . ?
C02Y O00M C02J C01G 174.8(4) . . . . ?
C030 O00G C023 O00D 3.2(7) . . . . ?
C030 O00G C023 C01V -173.5(4) . . . . ?
C032 O00N C02F O00P -4.4(8) . . . . ?
C032 O00N C02F C01S 178.1(4) . . . . ?
C033 O00L C02N O00Q -2.3(7) . . . . ?
C033 O00L C02N C01W 177.3(4) . . . . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.351 -0.013 0.594 114.5 23.0 ?
2 0.351 0.513 0.094 114.5 22.8 ?
3 -0.351 0.487 0.906 114.5 23.0 ?
4 -0.351 0.013 0.406 114.5 22.9 ?
