#------------------------------------------------------------------------------
#$Date: 2019-01-29 01:12:09 +0100 (mar 29 de ene de 2019) $
#$Revision: 213360 $
#$URL: svn://www.crystallography.net/cod/cif/7/04/87/7048785.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_7048785
loop_
_publ_author_name
'Das, Biswanath'
'Bhadbhade, Mohan'
'Thapper, Anders'
'Ling, Chris D.'
'Colbran, Stephen Boyd'
_publ_section_title
;
 A New Tri-nuclear Cu-carbonate Cluster Utilizing CO2 as C1-Building
 Block-Reactive Intermediates, Probable Mechanism, EPR and Magnetic
 Studies
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/C8DT04858D
_journal_year                    2019
_chemical_formula_moiety         'C18 H24 Cu0.5 N2, B0.5 F2'
_chemical_formula_sum            'C18 H24 B0.5 Cu0.5 F2 N2'
_chemical_formula_weight         343.57
_space_group_crystal_system      trigonal
_space_group_IT_number           154
_space_group_name_Hall           'P 32 2"'
_space_group_name_H-M_alt        'P 32 2 1'
_symmetry_space_group_name_Hall  'P 32 2"'
_symmetry_space_group_name_H-M   'P 32 2 1'
_atom_sites_solution_hydrogens   geom
_audit_block_doi                 10.5517/ccdc.csd.cc2145p2
_audit_creation_date             2018-10-18
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-01-24 deposited with the CCDC.
2019-01-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   11.2232(15)
_cell_length_b                   11.2232(15)
_cell_length_c                   27.924(4)
_cell_measurement_reflns_used    6850
_cell_measurement_temperature    150.0
_cell_measurement_theta_max      23.224
_cell_measurement_theta_min      2.188
_cell_volume                     3046.1(7)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150.0
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0425
_diffrn_reflns_av_unetI/netI     0.0387
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            19079
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        24.987
_diffrn_reflns_theta_max         24.987
_diffrn_reflns_theta_min         2.188
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.583
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6189
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.1056 before and 0.0566 after correction. The Ratio of minimum to maximum transmission is 0.8301. The λ/2 correction factor is 0.00150.'
_exptl_crystal_colour            'dark red'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.124
_exptl_crystal_description       plate
_exptl_crystal_F_000             1086
_exptl_crystal_size_max          0.326
_exptl_crystal_size_mid          0.135
_exptl_crystal_size_min          0.045
_refine_diff_density_max         1.060
_refine_diff_density_min         -1.147
_refine_diff_density_rms         0.134
_refine_ls_abs_structure_details
;
 Flack x determined using 1209 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.036(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     218
_refine_ls_number_reflns         3579
_refine_ls_number_restraints     19
_refine_ls_restrained_S_all      1.105
_refine_ls_R_factor_all          0.0857
_refine_ls_R_factor_gt           0.0787
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1594P)²+2.6000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2163
_refine_ls_wR_factor_ref         0.2253
_reflns_Friedel_coverage         0.722
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.998
_reflns_number_gt                3228
_reflns_number_total             3579
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8dt04858d2.cif
_cod_data_source_block           bishwnath_10sept216_a
_cod_original_cell_volume        3046.0(9)
_cod_original_formula_sum        'C18 H24 B0.50 Cu0.50 F2 N2'
_cod_database_code               7048785
_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.
;
_shelx_estimated_absorpt_t_max   0.974
_shelx_estimated_absorpt_t_min   0.833
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 F6-B0AA = F1AA-B0AA = F4AA-B0AA = F2AA-B0AA = F1-B0AA = F2-B0AA = F3AA-B0AA
 1.419 with sigma of 0.02
 F4AA-F6
 2.32 with sigma of 0.02
 F6-F3AA
 2.32 with sigma of 0.02
 F3AA-F4AA
 2.32 with sigma of 0.02
 F2AA-F1AA
 2.32 with sigma of 0.02
 F1AA-F2
 2.32 with sigma of 0.02
 F2-F2AA
 2.32 with sigma of 0.02
 F1-F4AA
 2.32 with sigma of 0.02
 F1-F6
 2.32 with sigma of 0.02
 F1-F3AA
 2.32 with sigma of 0.02
 F1-F1AA
 2.32 with sigma of 0.02
 F1-F2AA
 2.32 with sigma of 0.02
 F1-F2
 2.32 with sigma of 0.02
3. Others
 Fixed Sof: F1(0.5) F2(0.25) B0AA(0.5) F1AA(0.25) F2AA(0.25) F3AA(0.25)
 F4AA(0.25) F6(0.25)
 Fixed Uiso: F2(0.04883) F1AA(0.04883) F2AA(0.04883) F3AA(0.04883)
 F4AA(0.04883) F6(0.04883)
4.a Aromatic/amide H refined with riding coordinates:
 C006(H006), C009(H009), C00A(H00A), C00B(H00B), C00C(H00C), C00D(H00D)
4.b Idealised Me refined as rotating group:
 C00F(H00E,H00F,H00G), C00G(H00H,H00I,H00J), C00H(H00K,H00L,H00M), C00J(H00N,
 H00O,H00P), C00K(H00Q,H00R,H00S), C00L(H00T,H00U,H00V)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z+2/3'
'-x+y, -x, z+1/3'
'y, x, -z'
'x-y, -y, -z+1/3'
'-x, -x+y, -z+2/3'
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
Cu01 Cu 0.50213(10) 0.000000 0.666667 0.0297(4) Uani 1 2 d S T P . .
N002 N 0.6369(6) 0.0971(6) 0.61362(18) 0.0269(13) Uani 1 1 d . . . . .
N003 N 0.4797(7) 0.1678(7) 0.6603(2) 0.0331(14) Uani 1 1 d . . . . .
C004 C 0.5495(7) 0.2504(7) 0.6233(2) 0.0258(14) Uani 1 1 d . . . . .
C005 C 0.6483(7) 0.2163(7) 0.6002(2) 0.0243(14) Uani 1 1 d . . . . .
C006 C 0.7451(7) 0.3019(7) 0.5664(2) 0.0323(16) Uani 1 1 d . . . . .
H006 H 0.750946 0.386692 0.558052 0.039 Uiso 1 1 calc R . . . .
C007 C 0.4324(10) 0.3801(8) 0.6307(3) 0.0399(17) Uani 1 1 d . . . . .
C008 C 0.8322(8) 0.2645(9) 0.5451(2) 0.0376(18) Uani 1 1 d . . . . .
C009 C 0.5291(8) 0.3568(7) 0.6083(2) 0.0320(16) Uani 1 1 d . . . . .
H009 H 0.581915 0.414123 0.582549 0.038 Uiso 1 1 calc R . . . .
C00A C 0.8206(8) 0.1390(8) 0.5589(3) 0.0423(18) Uani 1 1 d . . . . .
H00A H 0.878598 0.109052 0.545149 0.051 Uiso 1 1 calc R . . . .
C00B C 0.7237(8) 0.0595(8) 0.5929(3) 0.0360(16) Uani 1 1 d . . . . .
H00B H 0.716978 -0.025015 0.602312 0.043 Uiso 1 1 calc R . . . .
C00C C 0.3620(11) 0.2940(11) 0.6696(3) 0.056(3) Uani 1 1 d . . . . .
H00C H 0.297268 0.307493 0.687170 0.067 Uiso 1 1 calc R . . . .
C00D C 0.3866(11) 0.1919(11) 0.6820(3) 0.054(2) Uani 1 1 d . . . . .
H00D H 0.334795 0.133202 0.707616 0.064 Uiso 1 1 calc R . . . .
C00E C 0.9351(9) 0.3568(9) 0.5068(3) 0.046(2) Uani 1 1 d . . . . .
C00F C 1.0309(10) 0.4988(11) 0.5280(4) 0.065(3) Uani 1 1 d . . . . .
H00E H 0.976293 0.531666 0.544930 0.097 Uiso 1 1 calc GR . . . .
H00F H 1.083058 0.563150 0.502198 0.097 Uiso 1 1 calc GR . . . .
H00G H 1.094759 0.492836 0.550477 0.097 Uiso 1 1 calc GR . . . .
C00G C 0.8477(11) 0.3719(13) 0.4664(3) 0.070(3) Uani 1 1 d . . . . .
H00H H 0.773510 0.280540 0.456945 0.104 Uiso 1 1 calc GR . . . .
H00I H 0.906546 0.417729 0.438685 0.104 Uiso 1 1 calc GR . . . .
H00J H 0.808117 0.426830 0.478200 0.104 Uiso 1 1 calc GR . . . .
C00H C 0.2718(13) 0.4779(13) 0.6347(4) 0.069(3) Uani 1 1 d . . . . .
H00K H 0.197849 0.384626 0.627051 0.104 Uiso 1 1 calc GR . . . .
H00L H 0.251307 0.545131 0.620172 0.104 Uiso 1 1 calc GR . . . .
H00M H 0.278874 0.490362 0.669500 0.104 Uiso 1 1 calc GR . . . .
C00I C 0.4113(12) 0.4993(11) 0.6144(4) 0.056(3) Uani 1 1 d . . . . .
C00J C 0.4096(15) 0.5062(14) 0.5604(4) 0.073(3) Uani 1 1 d . . . . .
H00N H 0.497725 0.521948 0.547669 0.109 Uiso 1 1 calc GR . . . .
H00O H 0.395066 0.581860 0.550614 0.109 Uiso 1 1 calc GR . . . .
H00P H 0.334924 0.419236 0.547790 0.109 Uiso 1 1 calc GR . . . .
C00K C 1.0197(12) 0.2943(14) 0.4863(5) 0.077(3) Uani 1 1 d . . . . .
H00Q H 1.074670 0.285824 0.511985 0.115 Uiso 1 1 calc GR . . . .
H00R H 1.080966 0.354321 0.461094 0.115 Uiso 1 1 calc GR . . . .
H00S H 0.957240 0.203149 0.472984 0.115 Uiso 1 1 calc GR . . . .
C00L C 0.5300(14) 0.6322(10) 0.6342(4) 0.073(3) Uani 1 1 d . . . . .
H00T H 0.526312 0.629928 0.669305 0.109 Uiso 1 1 calc GR . . . .
H00U H 0.522526 0.710618 0.622602 0.109 Uiso 1 1 calc GR . . . .
H00V H 0.617429 0.641571 0.623557 0.109 Uiso 1 1 calc GR . . . .
F1 F 0.7624(14) 0.8062(14) 0.5483(5) 0.087(4) Uiso 0.5 1 d D . . A .
F2 F 0.8063(18) 0.6344(16) 0.5667(6) 0.049 Uiso 0.25 1 d D . . A 2
B0AA B 0.8494(18) 0.7534(18) 0.5393(6) 0.074(7) Uiso 0.5 1 d D . . . .
F1AA F 0.9884(15) 0.8425(19) 0.5506(6) 0.049 Uiso 0.25 1 d D . . A 2
F2AA F 0.8417(18) 0.716(2) 0.4897(5) 0.049 Uiso 0.25 1 d D . . A 2
F3AA F 0.7728(18) 0.6073(14) 0.5325(7) 0.049 Uiso 0.25 1 d D . . A 1
F4AA F 0.903(2) 0.8081(19) 0.4916(5) 0.049 Uiso 0.25 1 d D . . A 1
F6 F 0.9550(18) 0.786(2) 0.5704(6) 0.049 Uiso 0.25 1 d D . . A 1
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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
N002 Cu01 N002 122.3(3) 5_556 .
N002 Cu01 N003 136.6(2) . 5_556
N002 Cu01 N003 80.8(2) . .
N002 Cu01 N003 80.8(2) 5_556 5_556
N002 Cu01 N003 136.6(2) 5_556 .
N003 Cu01 N003 107.9(4) 5_556 .
C005 N002 Cu01 114.9(5) . .
C005 N002 C00B 117.7(6) . .
C00B N002 Cu01 127.2(5) . .
C004 N003 Cu01 114.0(5) . .
C00D N003 Cu01 128.1(6) . .
C00D N003 C004 116.6(7) . .
N003 C004 C005 114.0(6) . .
N003 C004 C009 122.3(7) . .
C009 C004 C005 123.7(6) . .
N002 C005 C004 115.2(6) . .
N002 C005 C006 122.1(7) . .
C006 C005 C004 122.6(6) . .
C005 C006 H006 119.7 . .
C008 C006 C005 120.6(7) . .
C008 C006 H006 119.7 . .
C009 C007 C00C 116.2(7) . .
C009 C007 C00I 120.4(8) . .
C00C C007 C00I 123.3(9) . .
C006 C008 C00A 117.6(6) . .
C006 C008 C00E 120.3(8) . .
C00A C008 C00E 122.0(8) . .
C004 C009 H009 119.7 . .
C007 C009 C004 120.5(7) . .
C007 C009 H009 119.7 . .
C008 C00A H00A 120.5 . .
C00B C00A C008 119.0(7) . .
C00B C00A H00A 120.5 . .
N002 C00B C00A 122.9(7) . .
N002 C00B H00B 118.6 . .
C00A C00B H00B 118.6 . .
C007 C00C H00C 120.0 . .
C00D C00C C007 119.9(8) . .
C00D C00C H00C 120.0 . .
N003 C00D C00C 124.3(8) . .
N003 C00D H00D 117.8 . .
C00C C00D H00D 117.8 . .
C008 C00E C00G 106.0(7) . .
C008 C00E C00K 112.2(8) . .
C00F C00E C008 109.5(7) . .
C00F C00E C00G 108.6(9) . .
C00F C00E C00K 110.2(9) . .
C00K C00E C00G 110.2(9) . .
C00E C00F H00E 109.5 . .
C00E C00F H00F 109.5 . .
C00E C00F H00G 109.5 . .
H00E C00F H00F 109.5 . .
H00E C00F H00G 109.5 . .
H00F C00F H00G 109.5 . .
C00E C00G H00H 109.5 . .
C00E C00G H00I 109.5 . .
C00E C00G H00J 109.5 . .
H00H C00G H00I 109.5 . .
H00H C00G H00J 109.5 . .
H00I C00G H00J 109.5 . .
H00K C00H H00L 109.5 . .
H00K C00H H00M 109.5 . .
H00L C00H H00M 109.5 . .
C00I C00H H00K 109.5 . .
C00I C00H H00L 109.5 . .
C00I C00H H00M 109.5 . .
C007 C00I C00H 109.6(9) . .
C00J C00I C007 110.6(8) . .
C00J C00I C00H 109.4(9) . .
C00J C00I C00L 109.9(10) . .
C00L C00I C007 107.7(8) . .
C00L C00I C00H 109.7(9) . .
C00I C00J H00N 109.5 . .
C00I C00J H00O 109.5 . .
C00I C00J H00P 109.5 . .
H00N C00J H00O 109.5 . .
H00N C00J H00P 109.5 . .
H00O C00J H00P 109.5 . .
C00E C00K H00Q 109.5 . .
C00E C00K H00R 109.5 . .
C00E C00K H00S 109.5 . .
H00Q C00K H00R 109.5 . .
H00Q C00K H00S 109.5 . .
H00R C00K H00S 109.5 . .
C00I C00L H00T 109.5 . .
C00I C00L H00U 109.5 . .
C00I C00L H00V 109.5 . .
H00T C00L H00U 109.5 . .
H00T C00L H00V 109.5 . .
H00U C00L H00V 109.5 . .
B0AA F1 F4AA 96.9(13) . 4_556
F2AA F1 B0AA 116.7(13) 4_556 .
F2AA F1 F4AA 38.0(10) 4_556 4_556
F1 B0AA F2 109.1(14) . .
F1 B0AA F1AA 114.9(15) . .
F1 B0AA F2AA 110.3(14) . .
F1 B0AA F3AA 111.3(14) . .
F1 B0AA F4AA 102.3(13) . .
F2 B0AA F1AA 106.8(15) . .
F2 B0AA F2AA 107.7(15) . .
F1AA B0AA F2AA 107.9(15) . .
F3AA B0AA F4AA 104.1(14) . .
F6 B0AA F1 118.1(15) . .
F6 B0AA F3AA 109.5(15) . .
F6 B0AA F4AA 110.3(15) . .
F1 F2AA B0AA 129.6(16) 4_556 .
F1 F4AA B0AA 118.0(15) 4_556 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu01 N002 2.005(6) 5_556
Cu01 N002 2.005(6) .
Cu01 N003 2.028(7) 5_556
Cu01 N003 2.028(7) .
N002 C005 1.332(9) .
N002 C00B 1.369(10) .
N003 C004 1.347(9) .
N003 C00D 1.346(11) .
C004 C005 1.489(10) .
C004 C009 1.388(10) .
C005 C006 1.397(9) .
C006 H006 0.9500 .
C006 C008 1.377(12) .
C007 C009 1.387(12) .
C007 C00C 1.404(12) .
C007 C00I 1.540(11) .
C008 C00A 1.402(12) .
C008 C00E 1.534(10) .
C009 H009 0.9500 .
C00A H00A 0.9500 .
C00A C00B 1.382(11) .
C00B H00B 0.9500 .
C00C H00C 0.9500 .
C00C C00D 1.351(13) .
C00D H00D 0.9500 .
C00E C00F 1.528(14) .
C00E C00G 1.559(14) .
C00E C00K 1.544(15) .
C00F H00E 0.9800 .
C00F H00F 0.9800 .
C00F H00G 0.9800 .
C00G H00H 0.9800 .
C00G H00I 0.9800 .
C00G H00J 0.9800 .
C00H H00K 0.9800 .
C00H H00L 0.9800 .
C00H H00M 0.9800 .
C00H C00I 1.566(15) .
C00I C00J 1.511(14) .
C00I C00L 1.523(16) .
C00J H00N 0.9800 .
C00J H00O 0.9800 .
C00J H00P 0.9800 .
C00K H00Q 0.9800 .
C00K H00R 0.9800 .
C00K H00S 0.9800 .
C00L H00T 0.9800 .
C00L H00U 0.9800 .
C00L H00V 0.9800 .
F1 B0AA 1.395(18) .
F1 F2AA 1.33(2) 4_556
F1 F4AA 1.46(2) 4_556
F2 B0AA 1.398(18) .
B0AA F1AA 1.404(19) .
B0AA F2AA 1.439(18) .
B0AA F3AA 1.433(19) .
B0AA F4AA 1.466(18) .
B0AA F6 1.363(18) .
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
Cu01 N002 C005 C004 -5.9(7) . .
Cu01 N002 C005 C006 174.9(5) . .
Cu01 N002 C00B C00A -174.9(6) . .
Cu01 N003 C004 C005 -10.7(7) . .
Cu01 N003 C004 C009 169.0(5) . .
Cu01 N003 C00D C00C -167.6(8) . .
N002 C005 C006 C008 0.7(10) . .
N003 C004 C005 N002 11.1(8) . .
N003 C004 C005 C006 -169.8(6) . .
N003 C004 C009 C007 -1.5(11) . .
C004 N003 C00D C00C -1.6(15) . .
C004 C005 C006 C008 -178.3(6) . .
C005 N002 C00B C00A -0.4(11) . .
C005 C004 C009 C007 178.2(7) . .
C005 C006 C008 C00A -0.6(11) . .
C005 C006 C008 C00E 178.0(7) . .
C006 C008 C00A C00B 0.0(11) . .
C006 C008 C00E C00F 59.1(11) . .
C006 C008 C00E C00G -57.9(10) . .
C006 C008 C00E C00K -178.2(8) . .
C007 C00C C00D N003 2.4(18) . .
C008 C00A C00B N002 0.5(12) . .
C009 C004 C005 N002 -168.6(6) . .
C009 C004 C005 C006 10.6(10) . .
C009 C007 C00C C00D -2.6(15) . .
C009 C007 C00I C00H 164.0(9) . .
C009 C007 C00I C00J 43.4(13) . .
C009 C007 C00I C00L -76.7(11) . .
C00A C008 C00E C00F -122.4(9) . .
C00A C008 C00E C00G 120.6(10) . .
C00A C008 C00E C00K 0.4(12) . .
C00B N002 C005 C004 178.9(6) . .
C00B N002 C005 C006 -0.2(10) . .
C00C C007 C009 C004 2.1(12) . .
C00C C007 C00I C00H -19.0(13) . .
C00C C007 C00I C00J -139.7(11) . .
C00C C007 C00I C00L 100.2(12) . .
C00D N003 C004 C005 -178.6(7) . .
C00D N003 C004 C009 1.0(11) . .
C00E C008 C00A C00B -178.6(7) . .
C00I C007 C009 C004 179.3(8) . .
C00I C007 C00C C00D -179.6(10) . .
F1 B0AA F2AA F1 25(2) . 4_556
F1 B0AA F4AA F1 -64.5(18) . 4_556
F2 B0AA F2AA F1 143.5(19) . 4_556
F1AA B0AA F2AA F1 -102(2) . 4_556
F2AA F1 B0AA F2 -133.0(16) 4_556 .
F2AA F1 B0AA F1AA 107.2(18) 4_556 .
F2AA F1 B0AA F2AA -14.9(18) 4_556 .
F3AA B0AA F4AA F1 51.5(19) . 4_556
F4AA F1 B0AA F3AA -122.3(14) 4_556 .
F4AA F1 B0AA F4AA -11.6(13) 4_556 .
F4AA F1 B0AA F6 109.7(16) 4_556 .
F6 B0AA F4AA F1 168.9(16) . 4_556
