#------------------------------------------------------------------------------
#$Date: 2019-05-10 01:27:13 +0300 (Fri, 10 May 2019) $
#$Revision: 215022 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/10/1551005.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_1551005
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 Cl2 Fe2 N4 O2'
_chemical_formula_weight         915.57
_chemical_name_systematic        tBudmxFe2OCl2
_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                 118.60
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.178(3)
_cell_length_b                   13.2068(14)
_cell_length_c                   20.033(3)
_cell_measurement_reflns_used    8763
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.10
_cell_measurement_theta_min      2.31
_cell_volume                     4454.8(11)
_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 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type
;
Bruker D8 goniometer with CMOS area detector  
;
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'I\mS microfocus tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1362
_diffrn_reflns_av_unetI/netI     0.1112
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            24066
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.105
_diffrn_reflns_theta_max         25.105
_diffrn_reflns_theta_min         2.419
_exptl_absorpt_coefficient_mu    0.815
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.5956
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.365
_exptl_crystal_description       block
_exptl_crystal_F_000             1920
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.070
_refine_diff_density_max         1.209
_refine_diff_density_min         -0.722
_refine_diff_density_rms         0.124
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     275
_refine_ls_number_reflns         3957
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.1298
_refine_ls_R_factor_gt           0.0717
_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)+(0.1028P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1593
_refine_ls_wR_factor_ref         0.1862
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2475
_reflns_number_total             3957
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9sc00605b2.cif
_cod_data_source_block           tBudmxFe2OCl2
_cod_original_cell_volume        4454.8(10)
_cod_database_code               1551005
_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   0.909
_shelx_estimated_absorpt_t_max   0.945
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 0.52055(4) 0.41994(5) 0.34567(4) 0.0198(3) Uani 1 1 d . . .
Cl02 Cl 0.55375(8) 0.27490(9) 0.40941(8) 0.0281(4) Uani 1 1 d . . .
O003 O 0.5000 0.7779(3) 0.2500 0.0189(12) Uani 1 2 d S T P
O004 O 0.5000 0.4049(3) 0.2500 0.0255(13) Uani 1 2 d S T P
N005 N 0.6001(2) 0.5306(3) 0.3956(3) 0.0204(11) Uani 1 1 d . . .
N006 N 0.4268(2) 0.4878(3) 0.3446(2) 0.0184(11) Uani 1 1 d . . .
C007 C 0.4860(3) 0.8296(4) 0.3016(3) 0.0193(12) Uani 1 1 d . . .
C008 C 0.4839(3) 0.9350(4) 0.3037(3) 0.0177(12) Uani 1 1 d . . .
C009 C 0.5693(3) 0.6297(4) 0.3831(3) 0.0188(12) Uani 1 1 d . . .
C00A C 0.3511(3) 0.4582(4) 0.3274(3) 0.0209(13) Uani 1 1 d . . .
C00B C 0.4238(3) 0.5940(3) 0.3369(3) 0.0197(13) Uani 1 1 d . . .
C00C C 0.6804(3) 0.5407(4) 0.4283(3) 0.0207(13) Uani 1 1 d . . .
C00D C 0.4687(3) 0.9779(4) 0.3588(3) 0.0262(14) Uani 1 1 d . . .
H00D H 0.4679 1.0495 0.3626 0.031 Uiso 1 1 calc R U .
C00E C 0.7025(3) 0.6430(4) 0.4365(3) 0.0201(13) Uani 1 1 d . . .
H00E H 0.7549 0.6691 0.4576 0.024 Uiso 1 1 calc R U .
C00F C 0.3456(3) 0.6257(4) 0.3124(3) 0.0242(13) Uani 1 1 d . . .
H00F H 0.3269 0.6935 0.3016 0.029 Uiso 1 1 calc R U .
C00G C 0.5000 1.0012(5) 0.2500 0.0186(17) Uani 1 2 d S T P
C00H C 0.7390(3) 0.4531(4) 0.4563(3) 0.0234(13) Uani 1 1 d . . .
C00I C 0.3445(3) 0.2716(4) 0.2923(3) 0.0249(13) Uani 1 1 d . . .
H00A H 0.3084 0.2834 0.2382 0.037 Uiso 1 1 calc R U .
H00B H 0.3349 0.2040 0.3065 0.037 Uiso 1 1 calc R U .
H00C H 0.3995 0.2763 0.3021 0.037 Uiso 1 1 calc R U .
C00J C 0.6326(3) 0.6988(4) 0.4078(3) 0.0233(13) Uani 1 1 d . . .
H00J H 0.6284 0.7705 0.4054 0.028 Uiso 1 1 calc R U .
C00K C 0.4752(3) 0.7690(4) 0.3529(3) 0.0198(13) Uani 1 1 d . . .
C00L C 0.3298(3) 0.3511(4) 0.3395(3) 0.0233(13) Uani 1 1 d . . .
C00M C 0.3008(3) 0.5429(4) 0.3066(3) 0.0232(13) Uani 1 1 d . . .
H00M H 0.2456 0.5424 0.2913 0.028 Uiso 1 1 calc R U .
C00N C 0.4899(3) 0.6571(4) 0.3558(3) 0.0185(12) Uani 1 1 d . . .
C00O C 0.4548(3) 0.9197(4) 0.4074(3) 0.0260(14) Uani 1 1 d . . .
H00O H 0.4426 0.9513 0.4432 0.031 Uiso 1 1 calc R U .
C00P C 0.4583(3) 0.8145(4) 0.4053(3) 0.0240(13) Uani 1 1 d . . .
H00P H 0.4492 0.7745 0.4397 0.029 Uiso 1 1 calc R U .
C00Q C 0.7347(3) 0.3998(4) 0.5219(3) 0.0299(15) Uani 1 1 d . . .
H00G H 0.7456 0.4487 0.5625 0.045 Uiso 1 1 calc R U .
H00H H 0.7743 0.3454 0.5416 0.045 Uiso 1 1 calc R U .
H00I H 0.6815 0.3711 0.5037 0.045 Uiso 1 1 calc R U .
C00R C 0.3789(3) 0.3272(4) 0.4248(3) 0.0269(14) Uani 1 1 d . . .
H00K H 0.4356 0.3304 0.4400 0.040 Uiso 1 1 calc R U .
H00L H 0.3657 0.2591 0.4348 0.040 Uiso 1 1 calc R U .
H00N H 0.3667 0.3768 0.4541 0.040 Uiso 1 1 calc R U .
C00S C 0.5730(4) 1.0676(4) 0.2955(3) 0.0316(15) Uani 1 1 d . . .
H00Q H 0.5652 1.1078 0.3325 0.047 Uiso 1 1 calc R U .
H00R H 0.5807 1.1129 0.2609 0.047 Uiso 1 1 calc R U .
H00S H 0.6200 1.0245 0.3223 0.047 Uiso 1 1 calc R U .
C00T C 0.2414(3) 0.3474(4) 0.3176(3) 0.0299(14) Uani 1 1 d . . .
H00T H 0.2317 0.3915 0.3516 0.045 Uiso 1 1 calc R U .
H00U H 0.2266 0.2777 0.3222 0.045 Uiso 1 1 calc R U .
H00V H 0.2095 0.3705 0.2650 0.045 Uiso 1 1 calc R U .
C00U C 0.7218(3) 0.3816(4) 0.3910(3) 0.0313(15) Uani 1 1 d . . .
H00W H 0.6690 0.3517 0.3726 0.047 Uiso 1 1 calc R U .
H00X H 0.7618 0.3278 0.4085 0.047 Uiso 1 1 calc R U .
H00Y H 0.7235 0.4192 0.3496 0.047 Uiso 1 1 calc R U .
C00V C 0.8236(3) 0.4940(4) 0.4869(4) 0.0346(16) Uani 1 1 d . . .
H00Z H 0.8279 0.5302 0.4463 0.052 Uiso 1 1 calc R U .
H H 0.8613 0.4376 0.5048 0.052 Uiso 1 1 calc R U .
HA H 0.8356 0.5405 0.5292 0.052 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
O004 Fe01 N006 107.78(14) . .
O004 Fe01 N005 110.10(17) . .
N006 Fe01 N005 98.35(16) . .
O004 Fe01 Cl02 112.27(15) . .
N006 Fe01 Cl02 113.66(12) . .
N005 Fe01 Cl02 113.74(13) . .
C007 O003 C007 120.2(6) . 2_655
Fe01 O004 Fe01 167.1(3) . 2_655
C00C N005 C009 106.0(4) . .
C00C N005 Fe01 136.8(3) . .
C009 N005 Fe01 115.8(3) . .
C00A N006 C00B 105.8(4) . .
C00A N006 Fe01 135.2(3) . .
C00B N006 Fe01 115.8(3) . .
O003 C007 C00K 114.9(5) . .
O003 C007 C008 122.6(5) . .
C00K C007 C008 122.5(5) . .
C00D C008 C007 116.7(5) . .
C00D C008 C00G 121.1(5) . .
C007 C008 C00G 122.2(5) . .
C00N C009 C00J 124.4(5) . .
C00N C009 N005 126.6(4) . .
C00J C009 N005 108.9(4) . .
N006 C00A C00M 110.0(4) . .
N006 C00A C00L 123.6(4) . .
C00M C00A C00L 126.0(5) . .
C00F C00B C00N 126.3(4) . .
C00F C00B N006 108.4(4) . .
C00N C00B N006 125.2(4) . .
N005 C00C C00E 111.1(4) . .
N005 C00C C00H 124.7(5) . .
C00E C00C C00H 124.2(5) . .
C00O C00D C008 121.7(5) . .
C00O C00D H00D 119.1 . .
C008 C00D H00D 119.1 . .
C00J C00E C00C 106.6(4) . .
C00J C00E H00E 126.7 . .
C00C C00E H00E 126.7 . .
C00M C00F C00B 108.5(5) . .
C00M C00F H00F 125.8 . .
C00B C00F H00F 125.8 . .
C008 C00G C008 110.2(6) . 2_655
C008 C00G C00S 110.1(3) . .
C008 C00G C00S 108.2(3) 2_655 .
C008 C00G C00S 108.2(3) . 2_655
C008 C00G C00S 110.1(3) 2_655 2_655
C00S C00G C00S 110.1(6) . 2_655
C00U C00H C00C 109.7(5) . .
C00U C00H C00Q 112.1(4) . .
C00C C00H C00Q 109.5(4) . .
C00U C00H C00V 108.5(4) . .
C00C C00H C00V 109.5(4) . .
C00Q C00H C00V 107.5(5) . .
C00L C00I H00A 109.5 . .
C00L C00I H00B 109.5 . .
H00A C00I H00B 109.5 . .
C00L C00I H00C 109.5 . .
H00A C00I H00C 109.5 . .
H00B C00I H00C 109.5 . .
C00E C00J C009 107.4(4) . .
C00E C00J H00J 126.3 . .
C009 C00J H00J 126.3 . .
C00P C00K C007 118.9(5) . .
C00P C00K C00N 120.6(5) . .
C007 C00K C00N 120.2(5) . .
C00A C00L C00I 113.4(4) . .
C00A C00L C00T 109.2(4) . .
C00I C00L C00T 107.8(4) . .
C00A C00L C00R 107.4(4) . .
C00I C00L C00R 110.5(4) . .
C00T C00L C00R 108.4(4) . .
C00F C00M C00A 107.3(5) . .
C00F C00M H00M 126.3 . .
C00A C00M H00M 126.3 . .
C009 C00N C00B 128.5(5) . .
C009 C00N C00K 114.8(4) . .
C00B C00N C00K 116.4(4) . .
C00D C00O C00P 120.7(5) . .
C00D C00O H00O 119.7 . .
C00P C00O H00O 119.7 . .
C00K C00P C00O 119.5(5) . .
C00K C00P H00P 120.2 . .
C00O C00P H00P 120.2 . .
C00H C00Q H00G 109.5 . .
C00H C00Q H00H 109.5 . .
H00G C00Q H00H 109.5 . .
C00H C00Q H00I 109.5 . .
H00G C00Q H00I 109.5 . .
H00H C00Q H00I 109.5 . .
C00L C00R H00K 109.5 . .
C00L C00R H00L 109.5 . .
H00K C00R H00L 109.5 . .
C00L C00R H00N 109.5 . .
H00K C00R H00N 109.5 . .
H00L C00R H00N 109.5 . .
C00G C00S H00Q 109.5 . .
C00G C00S H00R 109.5 . .
H00Q C00S H00R 109.5 . .
C00G C00S H00S 109.5 . .
H00Q C00S H00S 109.5 . .
H00R C00S H00S 109.5 . .
C00L C00T H00T 109.5 . .
C00L C00T H00U 109.5 . .
H00T C00T H00U 109.5 . .
C00L C00T H00V 109.5 . .
H00T C00T H00V 109.5 . .
H00U C00T H00V 109.5 . .
C00H C00U H00W 109.5 . .
C00H C00U H00X 109.5 . .
H00W C00U H00X 109.5 . .
C00H C00U H00Y 109.5 . .
H00W C00U H00Y 109.5 . .
H00X C00U H00Y 109.5 . .
C00H C00V H00Z 109.5 . .
C00H C00V H 109.5 . .
H00Z C00V H 109.5 . .
C00H C00V HA 109.5 . .
H00Z C00V HA 109.5 . .
H C00V HA 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe01 O004 1.7734(10) .
Fe01 N006 2.000(4) .
Fe01 N005 2.000(4) .
Fe01 Cl02 2.2195(15) .
O003 C007 1.370(5) .
O003 C007 1.370(6) 2_655
O004 Fe01 1.7734(10) 2_655
N005 C00C 1.361(6) .
N005 C009 1.408(6) .
N006 C00A 1.377(6) .
N006 C00B 1.410(6) .
C007 C00K 1.393(7) .
C007 C008 1.394(7) .
C008 C00D 1.390(7) .
C008 C00G 1.527(6) .
C009 C00N 1.398(7) .
C009 C00J 1.406(7) .
C00A C00M 1.404(7) .
C00A C00L 1.524(7) .
C00B C00F 1.401(7) .
C00B C00N 1.409(7) .
C00C C00E 1.402(7) .
C00C C00H 1.520(7) .
C00D C00O 1.363(8) .
C00D H00D 0.9500 .
C00E C00J 1.391(7) .
C00E H00E 0.9500 .
C00F C00M 1.361(7) .
C00F H00F 0.9500 .
C00G C008 1.527(6) 2_655
C00G C00S 1.529(6) .
C00G C00S 1.529(6) 2_655
C00H C00U 1.516(8) .
C00H C00Q 1.528(8) .
C00H C00V 1.532(7) .
C00I C00L 1.526(7) .
C00I H00A 0.9800 .
C00I H00B 0.9800 .
C00I H00C 0.9800 .
C00J H00J 0.9500 .
C00K C00P 1.375(7) .
C00K C00N 1.500(7) .
C00L C00T 1.535(7) .
C00L C00R 1.539(8) .
C00M H00M 0.9500 .
C00O C00P 1.393(7) .
C00O H00O 0.9500 .
C00P H00P 0.9500 .
C00Q H00G 0.9800 .
C00Q H00H 0.9800 .
C00Q H00I 0.9800 .
C00R H00K 0.9800 .
C00R H00L 0.9800 .
C00R H00N 0.9800 .
C00S H00Q 0.9800 .
C00S H00R 0.9800 .
C00S H00S 0.9800 .
C00T H00T 0.9800 .
C00T H00U 0.9800 .
C00T H00V 0.9800 .
C00U H00W 0.9800 .
C00U H00X 0.9800 .
C00U H00Y 0.9800 .
C00V H00Z 0.9800 .
C00V H 0.9800 .
C00V HA 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_4
N006 Fe01 O004 Fe01 64.08(12) . 2_655
N005 Fe01 O004 Fe01 -42.17(13) . 2_655
Cl02 Fe01 O004 Fe01 -169.99(5) . 2_655
C007 O003 C007 C00K -177.9(5) 2_655 .
C007 O003 C007 C008 1.1(4) 2_655 .
O003 C007 C008 C00D 179.7(4) . .
C00K C007 C008 C00D -1.4(8) . .
O003 C007 C008 C00G -2.1(7) . .
C00K C007 C008 C00G 176.7(4) . .
C00C N005 C009 C00N -174.9(5) . .
Fe01 N005 C009 C00N 16.3(7) . .
C00C N005 C009 C00J 0.9(6) . .
Fe01 N005 C009 C00J -167.9(4) . .
C00B N006 C00A C00M 2.0(6) . .
Fe01 N006 C00A C00M -156.0(4) . .
C00B N006 C00A C00L -170.8(5) . .
Fe01 N006 C00A C00L 31.2(8) . .
C00A N006 C00B C00F -2.1(6) . .
Fe01 N006 C00B C00F 160.8(4) . .
C00A N006 C00B C00N 174.0(5) . .
Fe01 N006 C00B C00N -23.1(7) . .
C009 N005 C00C C00E -0.7(6) . .
Fe01 N005 C00C C00E 164.6(4) . .
C009 N005 C00C C00H 176.1(5) . .
Fe01 N005 C00C C00H -18.6(8) . .
C007 C008 C00D C00O -1.3(8) . .
C00G C008 C00D C00O -179.5(4) . .
N005 C00C C00E C00J 0.2(6) . .
C00H C00C C00E C00J -176.6(5) . .
C00N C00B C00F C00M -174.6(5) . .
N006 C00B C00F C00M 1.5(6) . .
C00D C008 C00G C008 179.1(5) . 2_655
C007 C008 C00G C008 1.0(3) . 2_655
C00D C008 C00G C00S 59.9(6) . .
C007 C008 C00G C00S -118.2(5) . .
C00D C008 C00G C00S -60.4(6) . 2_655
C007 C008 C00G C00S 121.4(5) . 2_655
N005 C00C C00H C00U 59.1(7) . .
C00E C00C C00H C00U -124.5(6) . .
N005 C00C C00H C00Q -64.4(7) . .
C00E C00C C00H C00Q 112.1(6) . .
N005 C00C C00H C00V 178.0(5) . .
C00E C00C C00H C00V -5.6(7) . .
C00C C00E C00J C009 0.3(6) . .
C00N C009 C00J C00E 175.1(5) . .
N005 C009 C00J C00E -0.8(6) . .
O003 C007 C00K C00P -178.0(4) . .
C008 C007 C00K C00P 3.1(8) . .
O003 C007 C00K C00N 8.0(7) . .
C008 C007 C00K C00N -170.9(5) . .
N006 C00A C00L C00I -62.4(7) . .
C00M C00A C00L C00I 125.9(6) . .
N006 C00A C00L C00T 177.3(5) . .
C00M C00A C00L C00T 5.6(8) . .
N006 C00A C00L C00R 60.0(6) . .
C00M C00A C00L C00R -111.7(6) . .
C00B C00F C00M C00A -0.2(6) . .
N006 C00A C00M C00F -1.2(6) . .
C00L C00A C00M C00F 171.4(5) . .
C00J C009 C00N C00B -173.1(5) . .
N005 C009 C00N C00B 2.1(9) . .
C00J C009 C00N C00K 1.1(8) . .
N005 C009 C00N C00K 176.3(5) . .
C00F C00B C00N C009 177.4(6) . .
N006 C00B C00N C009 2.0(9) . .
C00F C00B C00N C00K 3.3(8) . .
N006 C00B C00N C00K -172.1(5) . .
C00P C00K C00N C009 -105.7(6) . .
C007 C00K C00N C009 68.2(7) . .
C00P C00K C00N C00B 69.2(7) . .
C007 C00K C00N C00B -116.9(6) . .
C008 C00D C00O C00P 2.4(9) . .
C007 C00K C00P C00O -2.0(8) . .
C00N C00K C00P C00O 172.0(5) . .
C00D C00O C00P C00K -0.7(9) . .
