#------------------------------------------------------------------------------
#$Date: 2019-05-10 01:27:13 +0300 (Fri, 10 May 2019) $
#$Revision: 215022 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/10/1551002.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_1551002
loop_
_publ_author_name
'Betley, Theodore'
'Johnson, Elizabeth J.'
'Kleinlein, Claudia'
'Musgrave, Rebecca A.'
_publ_section_title
;
 Diiron Oxo Reactivity in a Weak-Field Environment
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/C9SC00605B
_journal_year                    2019
_chemical_formula_sum            'C49 H56 Fe2 N4 O2'
_chemical_formula_weight         844.67
_chemical_name_systematic        tBudmxFe2O
_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'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-06-07 deposited with the CCDC.    2019-05-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 115.027(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.775(2)
_cell_length_b                   12.6596(14)
_cell_length_c                   18.9582(17)
_cell_measurement_reflns_used    5722
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      23.48
_cell_measurement_theta_min      2.28
_cell_volume                     4300.4(8)
_computing_cell_refinement       'SAINT 8.34C (Bruker-AXS, 2014)'
_computing_data_collection       'APEX3 v2015.5-2 (Bruker-AXS, 2015)'
_computing_data_reduction        'SAINT 8.34C (Bruker-AXS, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL (Sheldrick, 2015)'
_computing_publication_material  'Bruker SHELXTL (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT-2014 (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type
;
Bruker D8 goniometer with CMOS area detector  
;
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0964
_diffrn_reflns_av_unetI/netI     0.0808
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            22310
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.107
_diffrn_reflns_theta_max         25.107
_diffrn_reflns_theta_min         2.496
_diffrn_source                   'I\mS microfocus tube'
_exptl_absorpt_coefficient_mu    0.718
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6705
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.305
_exptl_crystal_description       needle
_exptl_crystal_F_000             1784
_exptl_crystal_size_max          0.090
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.389
_refine_diff_density_min         -0.346
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     266
_refine_ls_number_reflns         3805
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0999
_refine_ls_R_factor_gt           0.0551
_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)+(0.0323P)²+13.9657P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0959
_refine_ls_wR_factor_ref         0.1094
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2636
_reflns_number_total             3805
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9sc00605b2.cif
_cod_data_source_block           tBudmxFe2O
_cod_database_code               1551002
_shelx_shelxl_version_number     2014/7
_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.
;
_shelx_estimated_absorpt_t_min   0.938
_shelx_estimated_absorpt_t_max   0.986
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
Fe01 Fe 0.58078(3) 0.76521(4) 0.31034(3) 0.01567(17) Uani 1 1 d . . .
O002 O 0.5000 0.3941(2) 0.2500 0.0164(8) Uani 1 2 d S T P
O003 O 0.5000 0.8403(2) 0.2500 0.0174(8) Uani 1 2 d S T P
N004 N 0.61464(16) 0.6977(2) 0.41646(16) 0.0165(7) Uani 1 1 d . . .
N005 N 0.62894(15) 0.6495(2) 0.27459(16) 0.0141(7) Uani 1 1 d . . .
C00A C 0.64776(19) 0.4773(3) 0.2537(2) 0.0183(9) Uani 1 1 d . . .
H00A H 0.6496 0.4024 0.2568 0.022 Uiso 1 1 calc R U .
C00B C 0.65410(19) 0.6444(3) 0.2191(2) 0.0175(9) Uani 1 1 d . . .
C00C C 0.6664(2) 0.5384(3) 0.2053(2) 0.0218(9) Uani 1 1 d . . .
H00C H 0.6844 0.5139 0.1691 0.026 Uiso 1 1 calc R U .
C00D C 0.6361(2) 0.8498(3) 0.5086(2) 0.0266(10) Uani 1 1 d . . .
C00E C 0.55079(19) 0.3397(3) 0.3130(2) 0.0151(8) Uani 1 1 d . . .
C00F C 0.6521(2) 0.3531(3) 0.4387(2) 0.0193(9) Uani 1 1 d . . .
H00F H 0.6871 0.3940 0.4800 0.023 Uiso 1 1 calc R U .
C00G C 0.5510(2) 0.2297(3) 0.3173(2) 0.0184(8) Uani 1 1 d . . .
C00H C 0.5905(2) 0.5629(3) 0.4818(2) 0.0258(10) Uani 1 1 d . . .
H00H H 0.5791 0.4951 0.4953 0.031 Uiso 1 1 calc R U .
C00I C 0.6514(2) 0.2438(3) 0.4458(2) 0.0228(9) Uani 1 1 d . . .
H00I H 0.6851 0.2105 0.4924 0.027 Uiso 1 1 calc R U .
C00J C 0.6159(2) 0.7357(3) 0.4833(2) 0.0235(9) Uani 1 1 d . . .
C00K C 0.6022(2) 0.1842(3) 0.3857(2) 0.0200(9) Uani 1 1 d . . .
H00K H 0.6031 0.1096 0.3910 0.024 Uiso 1 1 calc R U .
C00L C 0.7348(2) 0.7272(3) 0.1649(2) 0.0261(9) Uani 1 1 d . . .
H00B H 0.7779 0.7173 0.2151 0.039 Uiso 1 1 calc R U .
H00D H 0.7426 0.7901 0.1391 0.039 Uiso 1 1 calc R U .
H00E H 0.7292 0.6651 0.1320 0.039 Uiso 1 1 calc R U .
C00M C 0.5000 0.1618(4) 0.2500 0.0201(13) Uani 1 2 d S T P
C00N C 0.4512(2) 0.0913(3) 0.2764(2) 0.0325(11) Uani 1 1 d . . .
H00G H 0.4833 0.0440 0.3180 0.049 Uiso 1 1 calc R U .
H00J H 0.4172 0.0493 0.2322 0.049 Uiso 1 1 calc R U .
H00L H 0.4222 0.1359 0.2957 0.049 Uiso 1 1 calc R U .
C00O C 0.6646(2) 0.7415(3) 0.1782(2) 0.0223(9) Uani 1 1 d . . .
C00P C 0.6809(3) 0.9010(3) 0.4674(3) 0.0409(12) Uani 1 1 d . . .
H00M H 0.7255 0.8586 0.4773 0.061 Uiso 1 1 calc R U .
H00N H 0.6959 0.9727 0.4875 0.061 Uiso 1 1 calc R U .
H00O H 0.6497 0.9042 0.4112 0.061 Uiso 1 1 calc R U .
C00Q C 0.6003(2) 0.6536(3) 0.5244(2) 0.0301(10) Uani 1 1 d . . .
H00Q H 0.5972 0.6599 0.5729 0.036 Uiso 1 1 calc R U .
C00R C 0.6720(3) 0.8415(3) 0.2257(3) 0.0402(12) Uani 1 1 d . . .
H00P H 0.6243 0.8566 0.2279 0.060 Uiso 1 1 calc R U .
H00R H 0.6856 0.9009 0.2012 0.060 Uiso 1 1 calc R U .
H00S H 0.7108 0.8314 0.2786 0.060 Uiso 1 1 calc R U .
C00S C 0.6860(3) 0.8518(4) 0.5953(2) 0.0461(13) Uani 1 1 d . . .
H00T H 0.6597 0.8196 0.6236 0.069 Uiso 1 1 calc R U .
H00U H 0.6987 0.9251 0.6125 0.069 Uiso 1 1 calc R U .
H00V H 0.7318 0.8121 0.6058 0.069 Uiso 1 1 calc R U .
C00T C 0.5954(2) 0.7511(3) 0.1001(2) 0.0370(11) Uani 1 1 d . . .
H00W H 0.5925 0.6896 0.0676 0.055 Uiso 1 1 calc R U .
H00X H 0.5991 0.8156 0.0733 0.055 Uiso 1 1 calc R U .
H00Y H 0.5504 0.7544 0.1096 0.055 Uiso 1 1 calc R U .
C00U C 0.5662(2) 0.9133(3) 0.4893(3) 0.0611(17) Uani 1 1 d . . .
H00Z H 0.5795 0.9865 0.5064 0.092 Uiso 1 1 calc R U .
H H 0.5378 0.8830 0.5161 0.092 Uiso 1 1 calc R U .
HA H 0.5356 0.9118 0.4330 0.092 Uiso 1 1 calc R U .
C006 C 0.62504(18) 0.5464(3) 0.29842(19) 0.0137(8) Uani 1 1 d . . .
C007 C 0.60699(18) 0.5187(3) 0.35985(19) 0.0132(8) Uani 1 1 d . . .
C008 C 0.60033(19) 0.5883(3) 0.41464(19) 0.0158(8) Uani 1 1 d . . .
C009 C 0.60222(19) 0.4027(3) 0.3719(2) 0.0148(8) 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 0.0033 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'
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
O003 Fe01 N005 126.24(10) . .
O003 Fe01 N004 133.58(9) . .
N005 Fe01 N004 91.30(11) . .
C00E O002 C00E 119.9(4) 2_655 .
Fe01 O003 Fe01 115.97(17) 2_655 .
C00J N004 C008 107.3(3) . .
C00J N004 Fe01 130.7(2) . .
C008 N004 Fe01 114.3(2) . .
C00B N005 C006 107.4(3) . .
C00B N005 Fe01 133.1(2) . .
C006 N005 Fe01 118.2(2) . .
C00C C00A C006 107.3(3) . .
C00C C00A H00A 126.4 . .
C006 C00A H00A 126.4 . .
N005 C00B C00C 109.9(3) . .
N005 C00B C00O 122.7(3) . .
C00C C00B C00O 127.4(3) . .
C00A C00C C00B 107.4(3) . .
C00A C00C H00C 126.3 . .
C00B C00C H00C 126.3 . .
C00U C00D C00S 111.3(4) . .
C00U C00D C00J 109.8(3) . .
C00S C00D C00J 108.7(3) . .
C00U C00D C00P 108.5(4) . .
C00S C00D C00P 106.9(3) . .
C00J C00D C00P 111.6(3) . .
O002 C00E C00G 122.3(3) . .
O002 C00E C009 115.1(3) . .
C00G C00E C009 122.7(3) . .
C009 C00F C00I 120.6(3) . .
C009 C00F H00F 119.7 . .
C00I C00F H00F 119.7 . .
C00K C00G C00E 116.8(3) . .
C00K C00G C00M 121.0(3) . .
C00E C00G C00M 122.2(3) . .
C00Q C00H C008 107.7(3) . .
C00Q C00H H00H 126.2 . .
C008 C00H H00H 126.2 . .
C00K C00I C00F 120.0(3) . .
C00K C00I H00I 120.0 . .
C00F C00I H00I 120.0 . .
N004 C00J C00Q 109.6(3) . .
N004 C00J C00D 122.3(3) . .
C00Q C00J C00D 128.0(3) . .
C00I C00K C00G 122.0(3) . .
C00I C00K H00K 119.0 . .
C00G C00K H00K 119.0 . .
C00O C00L H00B 109.5 . .
C00O C00L H00D 109.5 . .
H00B C00L H00D 109.5 . .
C00O C00L H00E 109.5 . .
H00B C00L H00E 109.5 . .
H00D C00L H00E 109.5 . .
C00G C00M C00G 110.9(4) 2_655 .
C00G C00M C00N 108.4(2) 2_655 .
C00G C00M C00N 109.8(2) . .
C00G C00M C00N 109.8(2) 2_655 2_655
C00G C00M C00N 108.4(2) . 2_655
C00N C00M C00N 109.4(4) . 2_655
C00M C00N H00G 109.5 . .
C00M C00N H00J 109.5 . .
H00G C00N H00J 109.5 . .
C00M C00N H00L 109.5 . .
H00G C00N H00L 109.5 . .
H00J C00N H00L 109.5 . .
C00B C00O C00L 108.7(3) . .
C00B C00O C00R 111.8(3) . .
C00L C00O C00R 109.2(3) . .
C00B C00O C00T 107.4(3) . .
C00L C00O C00T 110.6(3) . .
C00R C00O C00T 109.1(3) . .
C00D C00P H00M 109.5 . .
C00D C00P H00N 109.5 . .
H00M C00P H00N 109.5 . .
C00D C00P H00O 109.5 . .
H00M C00P H00O 109.5 . .
H00N C00P H00O 109.5 . .
C00H C00Q C00J 107.6(3) . .
C00H C00Q H00Q 126.2 . .
C00J C00Q H00Q 126.2 . .
C00O C00R H00P 109.5 . .
C00O C00R H00R 109.5 . .
H00P C00R H00R 109.5 . .
C00O C00R H00S 109.5 . .
H00P C00R H00S 109.5 . .
H00R C00R H00S 109.5 . .
C00D C00S H00T 109.5 . .
C00D C00S H00U 109.5 . .
H00T C00S H00U 109.5 . .
C00D C00S H00V 109.5 . .
H00T C00S H00V 109.5 . .
H00U C00S H00V 109.5 . .
C00O C00T H00W 109.5 . .
C00O C00T H00X 109.5 . .
H00W C00T H00X 109.5 . .
C00O C00T H00Y 109.5 . .
H00W C00T H00Y 109.5 . .
H00X C00T H00Y 109.5 . .
C00D C00U H00Z 109.5 . .
C00D C00U H 109.5 . .
H00Z C00U H 109.5 . .
C00D C00U HA 109.5 . .
H00Z C00U HA 109.5 . .
H C00U HA 109.5 . .
N005 C006 C007 124.9(3) . .
N005 C006 C00A 108.0(3) . .
C007 C006 C00A 126.9(3) . .
C006 C007 C008 126.4(3) . .
C006 C007 C009 115.3(3) . .
C008 C007 C009 118.0(3) . .
C00H C008 C007 128.1(3) . .
C00H C008 N004 107.8(3) . .
C007 C008 N004 123.4(3) . .
C00F C009 C00E 117.9(3) . .
C00F C009 C007 121.3(3) . .
C00E C009 C007 120.7(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe01 O003 1.7941(17) .
Fe01 N005 2.015(3) .
Fe01 N004 2.022(3) .
O002 C00E 1.377(4) 2_655
O002 C00E 1.377(4) .
O003 Fe01 1.7941(17) 2_655
N004 C00J 1.346(4) .
N004 C008 1.411(4) .
N005 C00B 1.343(4) .
N005 C006 1.394(4) .
C00A C00C 1.364(5) .
C00A C006 1.417(5) .
C00A H00A 0.9500 .
C00B C00C 1.408(5) .
C00B C00O 1.513(5) .
C00C H00C 0.9500 .
C00D C00U 1.505(6) .
C00D C00S 1.518(5) .
C00D C00J 1.522(5) .
C00D C00P 1.550(6) .
C00E C00G 1.395(5) .
C00E C009 1.399(5) .
C00F C009 1.383(5) .
C00F C00I 1.391(5) .
C00F H00F 0.9500 .
C00G C00K 1.388(5) .
C00G C00M 1.515(4) .
C00H C00Q 1.369(5) .
C00H C008 1.405(5) .
C00H H00H 0.9500 .
C00I C00K 1.370(5) .
C00I H00I 0.9500 .
C00J C00Q 1.409(5) .
C00K H00K 0.9500 .
C00L C00O 1.523(5) .
C00L H00B 0.9800 .
C00L H00D 0.9800 .
C00L H00E 0.9800 .
C00M C00G 1.515(4) 2_655
C00M C00N 1.545(5) .
C00M C00N 1.545(5) 2_655
C00N H00G 0.9800 .
C00N H00J 0.9800 .
C00N H00L 0.9800 .
C00O C00R 1.525(5) .
C00O C00T 1.538(5) .
C00P H00M 0.9800 .
C00P H00N 0.9800 .
C00P H00O 0.9800 .
C00Q H00Q 0.9500 .
C00R H00P 0.9800 .
C00R H00R 0.9800 .
C00R H00S 0.9800 .
C00S H00T 0.9800 .
C00S H00U 0.9800 .
C00S H00V 0.9800 .
C00T H00W 0.9800 .
C00T H00X 0.9800 .
C00T H00Y 0.9800 .
C00U H00Z 0.9800 .
C00U H 0.9800 .
C00U HA 0.9800 .
C006 C007 1.399(5) .
C007 C008 1.410(5) .
C007 C009 1.495(5) .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
N005 Fe01 O003 Fe01 52.75(11) . 2_655
N004 Fe01 O003 Fe01 -84.65(14) . 2_655
C006 N005 C00B C00C 0.5(4) . .
Fe01 N005 C00B C00C -165.9(2) . .
C006 N005 C00B C00O 179.1(3) . .
Fe01 N005 C00B C00O 12.7(5) . .
C006 C00A C00C C00B -1.0(4) . .
N005 C00B C00C C00A 0.3(4) . .
C00O C00B C00C C00A -178.2(3) . .
C00E O002 C00E C00G -2.9(3) 2_655 .
C00E O002 C00E C009 176.8(3) 2_655 .
O002 C00E C00G C00K -176.4(3) . .
C009 C00E C00G C00K 3.9(5) . .
O002 C00E C00G C00M 5.7(5) . .
C009 C00E C00G C00M -173.9(3) . .
C009 C00F C00I C00K 1.5(6) . .
C008 N004 C00J C00Q -1.8(4) . .
Fe01 N004 C00J C00Q 145.1(3) . .
C008 N004 C00J C00D 175.0(3) . .
Fe01 N004 C00J C00D -38.2(5) . .
C00U C00D C00J N004 99.6(5) . .
C00S C00D C00J N004 -138.4(4) . .
C00P C00D C00J N004 -20.7(5) . .
C00U C00D C00J C00Q -84.3(5) . .
C00S C00D C00J C00Q 37.7(6) . .
C00P C00D C00J C00Q 155.4(4) . .
C00F C00I C00K C00G -1.4(6) . .
C00E C00G C00K C00I -1.3(5) . .
C00M C00G C00K C00I 176.6(3) . .
C00K C00G C00M C00G 179.5(4) . 2_655
C00E C00G C00M C00G -2.7(2) . 2_655
C00K C00G C00M C00N 59.6(4) . .
C00E C00G C00M C00N -122.6(4) . .
C00K C00G C00M C00N -59.9(4) . 2_655
C00E C00G C00M C00N 117.9(4) . 2_655
N005 C00B C00O C00L 142.0(3) . .
C00C C00B C00O C00L -39.6(5) . .
N005 C00B C00O C00R 21.3(5) . .
C00C C00B C00O C00R -160.3(4) . .
N005 C00B C00O C00T -98.3(4) . .
C00C C00B C00O C00T 80.1(5) . .
C008 C00H C00Q C00J 0.3(5) . .
N004 C00J C00Q C00H 0.9(5) . .
C00D C00J C00Q C00H -175.6(4) . .
C00B N005 C006 C007 174.6(3) . .
Fe01 N005 C006 C007 -16.6(4) . .
C00B N005 C006 C00A -1.1(4) . .
Fe01 N005 C006 C00A 167.7(2) . .
C00C C00A C006 N005 1.3(4) . .
C00C C00A C006 C007 -174.3(3) . .
N005 C006 C007 C008 -9.8(6) . .
C00A C006 C007 C008 165.2(3) . .
N005 C006 C007 C009 176.8(3) . .
C00A C006 C007 C009 -8.3(5) . .
C00Q C00H C008 C007 169.3(4) . .
C00Q C00H C008 N004 -1.4(4) . .
C006 C007 C008 C00H -172.3(4) . .
C009 C007 C008 C00H 1.0(5) . .
C006 C007 C008 N004 -2.9(5) . .
C009 C007 C008 N004 170.4(3) . .
C00J N004 C008 C00H 2.0(4) . .
Fe01 N004 C008 C00H -151.0(2) . .
C00J N004 C008 C007 -169.3(3) . .
Fe01 N004 C008 C007 37.7(4) . .
C00I C00F C009 C00E 1.0(5) . .
C00I C00F C009 C007 -173.9(3) . .
O002 C00E C009 C00F 176.5(3) . .
C00G C00E C009 C00F -3.9(5) . .
O002 C00E C009 C007 -8.5(5) . .
C00G C00E C009 C007 171.1(3) . .
C006 C007 C009 C00F 114.4(4) . .
C008 C007 C009 C00F -59.6(5) . .
C006 C007 C009 C00E -60.4(4) . .
C008 C007 C009 C00E 125.6(4) . .
