#------------------------------------------------------------------------------
#$Date: 2021-09-04 05:56:12 +0300 (Sat, 04 Sep 2021) $
#$Revision: 268477 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/89/4518928.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_4518928
loop_
_publ_author_name
'Long, Zi-Hao'
'Luo, Dong'
'Wu, Kun'
'Chen, Zi-Ye'
'Wu, Ming-Min'
'Zhou, Xiao-Ping'
'Li, Dan'
_publ_section_title
;
 Superoxide Ion and Singlet Oxygen Photogenerated by
 Metalloporphyrin-Based Metal-Organic Frameworks for Highly Efficient and
 Selective Photooxidation of a Sulfur Mustard Simulant.
;
_journal_issue                   31
_journal_name_full               'ACS applied materials & interfaces'
_journal_page_first              37102
_journal_page_last               37110
_journal_paper_doi               10.1021/acsami.1c08840
_journal_volume                  13
_journal_year                    2021
_chemical_formula_moiety         'C48 H29 Fe La N4 O10'
_chemical_formula_sum            'C48 H29 Fe La N4 O10'
_chemical_formula_weight         1016.51
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_audit_creation_date             2021-02-10
_audit_creation_method
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_cell_angle_alpha                90
_cell_angle_beta                 100.428(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.8470(4)
_cell_length_b                   26.6888(6)
_cell_length_c                   9.3343(2)
_cell_measurement_reflns_used    11845
_cell_measurement_temperature    99.97(10)
_cell_measurement_theta_max      77.3780
_cell_measurement_theta_min      2.6580
_cell_volume                     5107.65(19)
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.3 (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      99.97(10)
_diffrn_detector_area_resol_mean 10
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0382
_diffrn_reflns_av_unetI/netI     0.0318
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            17459
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.702
_diffrn_reflns_theta_min         2.718
_diffrn_source                   'Rotating-anode X-ray tube (dual wavelength)'
_exptl_absorpt_coefficient_mu    9.113
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.42277
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            crimson
_exptl_crystal_density_diffrn    1.322
_exptl_crystal_description       rod
_exptl_crystal_F_000             2032
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.17
_refine_diff_density_max         4.724
_refine_diff_density_min         -1.335
_refine_diff_density_rms         0.206
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     295
_refine_ls_number_reflns         5274
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0619
_refine_ls_R_factor_gt           0.0609
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1154P)²+43.2432P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1708
_refine_ls_wR_factor_ref         0.1716
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5075
_reflns_number_total             5274
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            am1c08840_si_002.cif
_cod_data_source_block           FeTCPPLa
_cod_depositor_comments
'Adding full bibliography for 4518928--4518931.cif.'
_cod_database_code               4518928
_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
 At 1.5 times of:
  All O(H) groups, All O(H,H) groups
2. Others
 Fixed Sof: H00E(0.5)
3.a Riding coordinates:
 C01C(H01C)
3.b Rotating group:
 O003(H00a,H00b)
3.c Aromatic/amide H refined with riding coordinates:
 C00N(H00N), C00T(H00T), C00W(H00W), C00X(H00X), C00Z(H00Z), C011(H011),
 C013(H013), C017(H017), C01L(H01L), C01M(H01M), C4(H4)
3.d Tetrahedral OH refined with riding coordinates:
 O00E(H00E)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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
La01 La 0.500000 -0.00431(2) 0.250000 0.01721(15) Uani 1 2 d S T P . .
Fe02 Fe 0.000000 0.05127(4) 0.750000 0.0198(2) Uani 1 2 d S T P . .
O003 O 0.55178(16) -0.08386(13) 0.1594(4) 0.0234(7) Uani 1 1 d . . . . .
H00A H 0.536835 -0.088265 0.068853 0.035 Uiso 1 1 d R U . . .
H00B H 0.539209 -0.109716 0.200616 0.035 Uiso 1 1 d R U . . .
O007 O 0.38862(17) 0.02871(14) 0.2787(4) 0.0270(8) Uani 1 1 d . . . . .
O00E O -0.0538(3) -0.31806(16) 0.7432(5) 0.0485(12) Uani 1 1 d . . . . .
H00E H -0.047675 -0.345784 0.781143 0.073 Uiso 0.5 1 calc R U P . .
N00A N 0.0496(2) -0.00098(13) 0.6666(5) 0.0195(9) Uani 1 1 d . . . . .
N00C N 0.05768(18) 0.10345(15) 0.6909(4) 0.0201(8) Uani 1 1 d . . . . .
C00I C 0.1337(2) 0.05130(18) 0.5845(5) 0.0210(9) Uani 1 1 d . . . . .
C00J C 0.3196(2) 0.04320(18) 0.4508(6) 0.0220(9) Uani 1 1 d . . . . .
C00K C 0.1970(2) 0.05110(17) 0.5310(5) 0.0208(9) Uani 1 1 d . . . . .
C00L C 0.3840(2) 0.03102(17) 0.4093(6) 0.0229(10) Uani 1 1 d . . . . .
C00M C 0.000000 -0.1330(3) 0.750000 0.0220(13) Uani 1 2 d S T P . .
C00N C 0.0739(2) -0.07538(19) 0.5644(5) 0.0219(9) Uani 1 1 d . . . . .
H00N H 0.071879 -0.108993 0.537650 0.026 Uiso 1 1 calc R U . . .
C00O C 0.0982(2) 0.00676(18) 0.5853(6) 0.0201(10) Uani 1 1 d . . . . .
C00P C 0.0532(2) 0.15407(18) 0.7111(6) 0.0238(10) Uani 1 1 d . . . . .
C00Q C 0.0369(2) -0.05184(17) 0.6616(5) 0.0202(9) Uani 1 1 d . . . . .
C00T C 0.2018(2) 0.04142(19) 0.3867(6) 0.0251(10) Uani 1 1 d . . . . .
H00T H 0.164310 0.037234 0.316840 0.030 Uiso 1 1 calc R U . . .
C00W C 0.1094(2) 0.1790(2) 0.6770(6) 0.0275(11) Uani 1 1 d . . . . .
H00W H 0.117840 0.213200 0.683518 0.033 Uiso 1 1 calc R U . . .
C00X C 0.2626(2) 0.03807(18) 0.3478(5) 0.0219(9) Uani 1 1 d . . . . .
H00X H 0.265454 0.032287 0.250935 0.026 Uiso 1 1 calc R U . . .
C00Y C 0.000000 0.1785(3) 0.750000 0.0198(13) Uani 1 2 d S T P . .
C00Z C 0.3149(2) 0.05591(18) 0.5919(6) 0.0227(10) Uani 1 1 d . . . . .
H00Z H 0.352535 0.061565 0.660331 0.027 Uiso 1 1 calc R U . . .
C011 C 0.2541(2) 0.06031(18) 0.6322(6) 0.0228(10) Uani 1 1 d . . . . .
H011 H 0.251350 0.069427 0.727049 0.027 Uiso 1 1 calc R U . . .
C012 C 0.1142(2) 0.09605(19) 0.6391(5) 0.0223(9) Uani 1 1 d . . . . .
C013 C 0.1479(2) 0.14357(19) 0.6338(6) 0.0258(10) Uani 1 1 d . . . . .
H013 H 0.188088 0.148535 0.606116 0.031 Uiso 1 1 calc R U . . .
C017 C 0.1121(2) -0.03993(19) 0.5184(6) 0.0234(10) Uani 1 1 d . . . . .
H017 H 0.141670 -0.044715 0.456010 0.028 Uiso 1 1 calc R U . . .
C01A C 0.000000 0.2340(3) 0.750000 0.0223(14) Uani 1 2 d S T P . .
C01C C -0.0193(4) 0.2603(2) 0.6238(6) 0.0428(15) Uani 1 1 d . . . . .
H01C H -0.033678 0.242932 0.537623 0.051 Uiso 1 1 d R U . . .
C01D C 0.000000 -0.0762(3) 0.750000 0.0204(13) Uani 1 2 d S T P . .
C01E C 0.000000 -0.2390(3) 0.750000 0.0319(17) Uani 1 2 d S T P . .
C01L C -0.0582(3) -0.1602(2) 0.7157(6) 0.0283(11) Uani 1 1 d . . . . .
H01L H -0.097577 -0.143183 0.692653 0.034 Uiso 1 1 calc R U . . .
C01M C -0.0580(3) -0.2124(2) 0.7156(6) 0.0329(12) Uani 1 1 d . . . . .
H01M H -0.097300 -0.229636 0.692100 0.039 Uiso 1 1 calc R U . . .
C01R C 0.000000 -0.2960(3) 0.750000 0.038(2) Uani 1 2 d S T P . .
O1 O 0.43249(16) 0.02151(14) 0.5116(4) 0.0243(7) Uani 1 1 d . . . . .
C3 C 0.000000 0.3382(3) 0.750000 0.0228(14) Uani 1 2 d S T P . .
C4 C -0.0201(4) 0.3119(2) 0.6212(6) 0.0416(15) Uani 1 1 d . . . . .
H4 H -0.033905 0.328954 0.534193 0.050 Uiso 1 1 calc R U . . .
C2 C 0.000000 0.3936(2) 0.750000 0.0179(12) Uani 1 2 d S T P . .
O2 O 0.01966(17) 0.41786(13) 0.8675(4) 0.0240(7) Uani 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
La La -1.4094 9.0376 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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 La01 O003 70.01(16) . 2_655 ?
O003 La01 C2 145.00(8) 2_655 7_556 ?
O003 La01 C2 144.99(8) . 7_556 ?
O007 La01 O003 78.90(11) . 2_655 ?
O007 La01 O003 78.90(11) 2_655 . ?
O007 La01 O003 139.50(11) 2_655 2_655 ?
O007 La01 O003 139.50(11) . . ?
O007 La01 O007 139.44(17) 2_655 . ?
O007 La01 C2 69.72(9) . 7_556 ?
O007 La01 C2 69.72(9) 2_655 7_556 ?
O007 La01 O2 73.77(11) . 8 ?
O007 La01 O2 73.77(11) 2_655 7_556 ?
O007 La01 O2 69.73(12) 2_655 8 ?
O007 La01 O2 69.73(12) . 7_556 ?
O1 La01 O003 86.45(11) 5_656 . ?
O1 La01 O003 86.45(11) 6 2_655 ?
O1 La01 O003 75.82(11) 5_656 2_655 ?
O1 La01 O003 75.82(11) 6 . ?
O1 La01 O007 77.01(11) 5_656 2_655 ?
O1 La01 O007 110.77(11) 5_656 . ?
O1 La01 O007 77.01(11) 6 . ?
O1 La01 O007 110.77(11) 6 2_655 ?
O1 La01 O1 158.41(17) 6 5_656 ?
O1 La01 C2 100.80(9) 5_656 7_556 ?
O1 La01 C2 100.80(9) 6 7_556 ?
O1 La01 O2 76.03(11) 6 7_556 ?
O1 La01 O2 125.43(11) 6 8 ?
O1 La01 O2 76.03(11) 5_656 8 ?
O1 La01 O2 125.43(11) 5_656 7_556 ?
O2 La01 O003 130.05(11) 7_556 . ?
O2 La01 O003 146.67(11) 7_556 2_655 ?
O2 La01 O003 146.67(11) 8 . ?
O2 La01 O003 130.05(11) 8 2_655 ?
O2 La01 C2 25.46(8) 8 7_556 ?
O2 La01 C2 25.46(8) 7_556 7_556 ?
O2 La01 O2 50.93(15) 8 7_556 ?
N00A Fe02 N00A 90.3(2) . 2_556 ?
N00A Fe02 N00C 89.95(17) . . ?
N00A Fe02 N00C 89.95(17) 2_556 2_556 ?
N00A Fe02 N00C 172.56(18) 2_556 . ?
N00A Fe02 N00C 172.56(18) . 2_556 ?
N00C Fe02 N00C 90.8(2) 2_556 . ?
La01 O003 H00A 109.7 . . ?
La01 O003 H00B 109.6 . . ?
H00A O003 H00B 104.3 . . ?
C00L O007 La01 110.8(3) . . ?
C01R O00E H00E 109.5 . . ?
C00O N00A Fe02 126.6(3) . . ?
C00O N00A C00Q 106.4(4) . . ?
C00Q N00A Fe02 126.5(3) . . ?
C00P N00C Fe02 126.5(3) . . ?
C012 N00C Fe02 127.0(3) . . ?
C012 N00C C00P 106.0(4) . . ?
C00O C00I C00K 119.9(4) . . ?
C012 C00I C00K 117.4(4) . . ?
C012 C00I C00O 122.5(4) . . ?
C00X C00J C00L 119.5(4) . . ?
C00Z C00J C00L 121.4(4) . . ?
C00Z C00J C00X 118.9(4) . . ?
C00T C00K C00I 123.1(4) . . ?
C00T C00K C011 118.9(4) . . ?
C011 C00K C00I 117.9(4) . . ?
O007 C00L C00J 119.8(4) . . ?
O007 C00L O1 122.1(4) . . ?
O1 C00L C00J 118.1(5) . . ?
C01L C00M C01D 121.3(3) 2_556 . ?
C01L C00M C01D 121.3(3) . . ?
C01L C00M C01L 117.4(7) 2_556 . ?
C00Q C00N H00N 126.0 . . ?
C017 C00N H00N 126.0 . . ?
C017 C00N C00Q 108.0(4) . . ?
N00A C00O C00I 124.6(4) . . ?
N00A C00O C017 109.4(4) . . ?
C00I C00O C017 125.5(5) . . ?
N00C C00P C00W 110.4(4) . . ?
N00C C00P C00Y 125.1(5) . . ?
C00Y C00P C00W 124.3(5) . . ?
N00A C00Q C00N 109.2(4) . . ?
C01D C00Q N00A 124.4(5) . . ?
C01D C00Q C00N 126.1(5) . . ?
C00K C00T H00T 120.1 . . ?
C00K C00T C00X 119.7(5) . . ?
C00X C00T H00T 120.1 . . ?
C00P C00W H00W 126.4 . . ?
C013 C00W C00P 107.2(5) . . ?
C013 C00W H00W 126.4 . . ?
C00J C00X C00T 121.3(5) . . ?
C00J C00X H00X 119.3 . . ?
C00T C00X H00X 119.3 . . ?
C00P C00Y C00P 124.1(6) 2_556 . ?
C00P C00Y C01A 118.0(3) 2_556 . ?
C00P C00Y C01A 118.0(3) . . ?
C00J C00Z H00Z 119.9 . . ?
C00J C00Z C011 120.3(4) . . ?
C011 C00Z H00Z 119.9 . . ?
C00K C011 C00Z 120.5(5) . . ?
C00K C011 H011 119.7 . . ?
C00Z C011 H011 119.7 . . ?
N00C C012 C00I 125.6(4) . . ?
N00C C012 C013 109.8(4) . . ?
C00I C012 C013 124.3(4) . . ?
C00W C013 C012 106.5(4) . . ?
C00W C013 H013 126.7 . . ?
C012 C013 H013 126.7 . . ?
C00N C017 C00O 106.8(4) . . ?
C00N C017 H017 126.6 . . ?
C00O C017 H017 126.6 . . ?
C01C C01A C00Y 120.9(4) . . ?
C01C C01A C00Y 120.9(4) 2_556 . ?
C01C C01A C01C 118.3(7) . 2_556 ?
C01A C01C H01C 119.2 . . ?
C01A C01C C4 121.9(6) . . ?
C4 C01C H01C 118.8 . . ?
C00Q C01D C00M 118.0(3) . . ?
C00Q C01D C00M 118.0(3) 2_556 . ?
C00Q C01D C00Q 124.0(6) 2_556 . ?
C01M C01E C01M 118.5(7) . 2_556 ?
C01M C01E C01R 120.8(4) . . ?
C01M C01E C01R 120.8(4) 2_556 . ?
C00M C01L H01L 119.4 . . ?
C01M C01L C00M 121.2(5) . . ?
C01M C01L H01L 119.4 . . ?
C01E C01M H01M 119.6 . . ?
C01L C01M C01E 120.9(6) . . ?
C01L C01M H01M 119.6 . . ?
O00E C01R O00E 124.2(8) . 2_556 ?
O00E C01R C01E 117.9(4) . . ?
O00E C01R C01E 117.9(4) 2_556 . ?
C00L O1 La01 163.3(3) . 5_656 ?
C4 C3 C4 119.3(7) . 2_556 ?
C4 C3 C2 120.3(3) . . ?
C4 C3 C2 120.3(3) 2_556 . ?
C01C C4 C3 119.3(5) . . ?
C01C C4 H4 120.4 . . ?
C3 C4 H4 120.4 . . ?
C3 C2 La01 180.0 . 7_556 ?
O2 C2 La01 59.4(3) . 7_556 ?
O2 C2 La01 59.4(3) 2_556 7_556 ?
O2 C2 C3 120.6(3) 2_556 . ?
O2 C2 C3 120.6(3) . . ?
O2 C2 O2 118.9(6) 2_556 . ?
C2 O2 La01 95.1(3) . 7_556 ?
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
La01 O003 2.592(3) . ?
La01 O003 2.592(3) 2_655 ?
La01 O007 2.543(3) 2_655 ?
La01 O007 2.543(3) . ?
La01 O1 2.451(3) 6 ?
La01 O1 2.451(3) 5_656 ?
La01 C2 2.956(6) 7_556 ?
La01 O2 2.556(3) 8 ?
La01 O2 2.556(3) 7_556 ?
Fe02 N00A 1.977(4) . ?
Fe02 N00A 1.977(4) 2_556 ?
Fe02 N00C 1.983(4) . ?
Fe02 N00C 1.983(4) 2_556 ?
O003 H00A 0.8544 . ?
O003 H00B 0.8540 . ?
O007 C00L 1.242(6) . ?
O00E H00E 0.8200 . ?
O00E C01R 1.258(6) . ?
N00A C00O 1.387(7) . ?
N00A C00Q 1.382(6) . ?
N00C C00P 1.370(6) . ?
N00C C012 1.367(6) . ?
C00I C00K 1.493(6) . ?
C00I C00O 1.402(7) . ?
C00I C012 1.388(7) . ?
C00J C00L 1.500(7) . ?
C00J C00X 1.394(7) . ?
C00J C00Z 1.381(7) . ?
C00K C00T 1.393(7) . ?
C00K C011 1.400(7) . ?
C00L O1 1.284(6) . ?
C00M C01D 1.515(9) . ?
C00M C01L 1.400(6) . ?
C00M C01L 1.400(6) 2_556 ?
C00N H00N 0.9300 . ?
C00N C00Q 1.438(7) . ?
C00N C017 1.356(7) . ?
C00O C017 1.446(7) . ?
C00P C00W 1.432(7) . ?
C00P C00Y 1.391(6) . ?
C00Q C01D 1.387(6) . ?
C00T H00T 0.9300 . ?
C00T C00X 1.382(7) . ?
C00W H00W 0.9300 . ?
C00W C013 1.347(7) . ?
C00X H00X 0.9300 . ?
C00Y C01A 1.481(9) . ?
C00Z H00Z 0.9300 . ?
C00Z C011 1.390(7) . ?
C011 H011 0.9300 . ?
C012 C013 1.454(7) . ?
C013 H013 0.9300 . ?
C017 H017 0.9300 . ?
C01A C01C 1.367(7) 2_556 ?
C01A C01C 1.367(7) . ?
C01C H01C 0.9298 . ?
C01C C4 1.378(8) . ?
C01E C01M 1.390(8) 2_556 ?
C01E C01M 1.390(8) . ?
C01E C01R 1.520(10) . ?
C01L H01L 0.9300 . ?
C01L C01M 1.392(8) . ?
C01M H01M 0.9300 . ?
C3 C4 1.390(7) 2_556 ?
C3 C4 1.390(7) . ?
C3 C2 1.477(9) . ?
C4 H4 0.9300 . ?
C2 O2 1.276(5) . ?
C2 O2 1.276(5) 2_556 ?
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
La01 O007 C00L C00J -172.2(3) . . . . ?
La01 O007 C00L O1 5.3(6) . . . . ?
Fe02 N00A C00O C00I 20.1(7) . . . . ?
Fe02 N00A C00O C017 -167.6(4) . . . . ?
Fe02 N00A C00Q C00N 167.0(3) . . . . ?
Fe02 N00A C00Q C01D -19.8(7) . . . . ?
Fe02 N00C C00P C00W 170.2(4) . . . . ?
Fe02 N00C C00P C00Y -13.7(7) . . . . ?
Fe02 N00C C012 C00I 16.9(7) . . . . ?
Fe02 N00C C012 C013 -169.6(3) . . . . ?
O007 C00L O1 La01 -169.7(8) . . . 5_656 ?
N00A C00O C017 C00N -2.3(6) . . . . ?
N00A C00Q C01D C00M -169.7(3) . . . . ?
N00A C00Q C01D C00Q 10.3(3) . . . 2_556 ?
N00C C00P C00W C013 0.9(6) . . . . ?
N00C C00P C00Y C00P 7.2(4) . . . 2_556 ?
N00C C00P C00Y C01A -172.8(4) . . . . ?
N00C C012 C013 C00W -2.5(6) . . . . ?
C00I C00K C00T C00X -175.0(5) . . . . ?
C00I C00K C011 C00Z 173.9(4) . . . . ?
C00I C00O C017 C00N 169.9(5) . . . . ?
C00I C012 C013 C00W 171.1(5) . . . . ?
C00J C00L O1 La01 7.8(14) . . . 5_656 ?
C00J C00Z C011 C00K 1.1(7) . . . . ?
C00K C00I C00O N00A 161.5(5) . . . . ?
C00K C00I C00O C017 -9.5(8) . . . . ?
C00K C00I C012 N00C 179.1(4) . . . . ?
C00K C00I C012 C013 6.5(7) . . . . ?
C00K C00T C00X C00J 1.3(8) . . . . ?
C00L C00J C00X C00T 170.0(5) . . . . ?
C00L C00J C00Z C011 -171.2(4) . . . . ?
C00M C01L C01M C01E 0.2(8) . . . . ?
C00N C00Q C01D C00M 2.4(5) . . . . ?
C00N C00Q C01D C00Q -177.6(5) . . . 2_556 ?
C00O N00A C00Q C00N -5.4(5) . . . . ?
C00O N00A C00Q C01D 167.8(4) . . . . ?
C00O C00I C00K C00T 66.0(7) . . . . ?
C00O C00I C00K C011 -112.9(5) . . . . ?
C00O C00I C012 N00C -4.2(8) . . . . ?
C00O C00I C012 C013 -176.8(5) . . . . ?
C00P N00C C012 C00I -170.6(5) . . . . ?
C00P N00C C012 C013 3.0(5) . . . . ?
C00P C00W C013 C012 1.0(6) . . . . ?
C00P C00Y C01A C01C -97.6(4) 2_556 . . . ?
C00P C00Y C01A C01C 82.4(4) 2_556 . . 2_556 ?
C00P C00Y C01A C01C -97.6(4) . . . 2_556 ?
C00P C00Y C01A C01C 82.4(4) . . . . ?
C00Q N00A C00O C00I -167.5(5) . . . . ?
C00Q N00A C00O C017 4.8(6) . . . . ?
C00Q C00N C017 C00O -1.1(5) . . . . ?
C00T C00K C011 C00Z -5.1(7) . . . . ?
C00W C00P C00Y C00P -177.2(6) . . . 2_556 ?
C00W C00P C00Y C01A 2.8(6) . . . . ?
C00X C00J C00L O007 17.8(7) . . . . ?
C00X C00J C00L O1 -159.7(5) . . . . ?
C00X C00J C00Z C011 4.1(7) . . . . ?
C00Y C00P C00W C013 -175.3(5) . . . . ?
C00Y C01A C01C C4 179.6(5) . . . . ?
C00Z C00J C00L O007 -166.9(5) . . . . ?
C00Z C00J C00L O1 15.6(7) . . . . ?
C00Z C00J C00X C00T -5.3(7) . . . . ?
C011 C00K C00T C00X 3.9(7) . . . . ?
C012 N00C C00P C00W -2.4(6) . . . . ?
C012 N00C C00P C00Y 173.7(4) . . . . ?
C012 C00I C00K C00T -117.2(5) . . . . ?
C012 C00I C00K C011 63.9(6) . . . . ?
C012 C00I C00O N00A -15.1(8) . . . . ?
C012 C00I C00O C017 173.9(5) . . . . ?
C017 C00N C00Q N00A 4.2(5) . . . . ?
C017 C00N C00Q C01D -169.0(4) . . . . ?
C01A C01C C4 C3 0.8(10) . . . . ?
C01C C01A C01C C4 -0.4(5) 2_556 . . . ?
C01D C00M C01L C01M 179.9(4) . . . . ?
C01L C00M C01D C00Q -123.3(3) 2_556 . . 2_556 ?
C01L C00M C01D C00Q 56.7(3) 2_556 . . . ?
C01L C00M C01D C00Q -123.3(3) . . . . ?
C01L C00M C01D C00Q 56.7(3) . . . 2_556 ?
C01L C00M C01L C01M -0.1(4) 2_556 . . . ?
C01M C01E C01M C01L -0.1(4) 2_556 . . . ?
C01M C01E C01R O00E 167.8(4) 2_556 . . . ?
C01M C01E C01R O00E -12.2(4) 2_556 . . 2_556 ?
C01M C01E C01R O00E -12.2(4) . . . . ?
C01M C01E C01R O00E 167.9(4) . . . 2_556 ?
C01R C01E C01M C01L 179.9(4) . . . . ?
C3 C2 O2 La01 180.000(1) . . . 7_556 ?
C4 C3 C4 C01C -0.4(5) 2_556 . . . ?
C4 C3 C2 O2 -178.6(4) . . . . ?
C4 C3 C2 O2 -178.5(4) 2_556 . . 2_556 ?
C4 C3 C2 O2 1.4(4) . . . 2_556 ?
C4 C3 C2 O2 1.4(4) 2_556 . . . ?
C2 C3 C4 C01C 179.6(5) . . . . ?
O2 C2 O2 La01 -0.003(1) 2_556 . . 7_556 ?
