#------------------------------------------------------------------------------
#$Date: 2017-05-05 11:53:49 +0300 (Fri, 05 May 2017) $
#$Revision: 196242 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/29/7042904.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_7042904
loop_
_publ_author_name
'Bamford, Karlee L.'
'Longobardi, Lauren E.'
'Liu, Lei'
'Grimme, Stefan'
'Stephan, Douglas W.'
_publ_section_title
;
 FLP reduction and hydroboration of phenanthrene o-iminoquinones and
 α-diimines.
;
_journal_issue                   16
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5308
_journal_page_last               5319
_journal_paper_doi               10.1039/c7dt01024a
_journal_volume                  46
_journal_year                    2017
_chemical_formula_sum            'C34 H22 B F5 N2'
_chemical_formula_weight         564.34
_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_Hall           '-P 2n 2ab'
_space_group_name_H-M_alt        'P b c n'
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-03-28 deposited with the CCDC.
2017-03-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            12
_cell_length_a                   10.3922(19)
_cell_length_b                   19.522(3)
_cell_length_c                   39.998(6)
_cell_measurement_reflns_used    6096
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      22.25
_cell_measurement_theta_min      2.32
_cell_volume                     8115(2)
_computing_data_collection       'Bruker APEX2'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1999)'
_computing_publication_material  'ORTEP-3 (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX II CCD'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0944
_diffrn_reflns_av_unetI/netI     0.0796
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       52
_diffrn_reflns_limit_l_min       -51
_diffrn_reflns_number            72097
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.637
_diffrn_reflns_theta_min         1.018
_exptl_absorpt_coefficient_mu    0.105
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6826
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.386
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       shard
_exptl_crystal_F_000             3480
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.260
_refine_diff_density_min         -0.282
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     573
_refine_ls_number_reflns         9400
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.1276
_refine_ls_R_factor_gt           0.0544
_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)+(0.0482P)²+3.1085P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1031
_refine_ls_wR_factor_ref         0.1306
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5227
_reflns_number_total             9400
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7dt01024a2.cif
_cod_data_source_block           compound_17
_cod_database_code               7042904
_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   0.983
_shelx_estimated_absorpt_t_max   0.990
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'-x, y, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'x, -y, z-1/2'
'-x-1/2, y-1/2, z'
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
B01 B 0.5788(3) 0.46431(13) 0.58211(6) 0.0249(6) Uani 1 1 d . . .
B02 B 0.5000 0.18346(19) 0.7500 0.0259(9) Uani 1 2 d S T P
N01 N 0.45626(18) 0.46740(9) 0.59722(4) 0.0227(4) Uani 1 1 d . . .
N02 N 0.59177(18) 0.52415(9) 0.56197(4) 0.0226(4) Uani 1 1 d . . .
N03 N 0.58955(18) 0.22696(9) 0.73376(4) 0.0238(4) Uani 1 1 d . . .
F402 F 0.55462(15) 0.32266(7) 0.56024(4) 0.0482(4) Uani 1 1 d . . .
F403 F 0.72523(17) 0.22323(7) 0.57313(4) 0.0593(5) Uani 1 1 d . . .
F404 F 0.94377(15) 0.25238(8) 0.60710(4) 0.0564(5) Uani 1 1 d . . .
F405 F 0.98653(14) 0.38172(8) 0.62974(4) 0.0515(4) Uani 1 1 d . . .
F406 F 0.81490(13) 0.48123(6) 0.61736(3) 0.0380(4) Uani 1 1 d . . .
F802 F 0.33290(17) 0.09796(8) 0.71058(4) 0.0580(5) Uani 1 1 d . . .
F803 F 0.3357(2) -0.04008(9) 0.70996(5) 0.0849(7) Uani 1 1 d . . .
F804 F 0.5000 -0.10943(10) 0.7500 0.0898(11) Uani 1 2 d S T P
C01 C 0.2284(3) 0.24791(16) 0.67185(8) 0.0657(10) Uani 1 1 d . . .
H01A H 0.2665 0.2462 0.6943 0.098 Uiso 1 1 calc R U .
H01B H 0.2441 0.2044 0.6603 0.098 Uiso 1 1 calc R U .
H01C H 0.1356 0.2557 0.6737 0.098 Uiso 1 1 calc R U .
C02 C 0.9922(3) 0.58384(14) 0.46756(7) 0.0427(7) Uani 1 1 d . . .
H02A H 1.0000 0.5462 0.4515 0.064 Uiso 1 1 calc R U .
H02B H 1.0749 0.5908 0.4788 0.064 Uiso 1 1 calc R U .
H02C H 0.9677 0.6259 0.4558 0.064 Uiso 1 1 calc R U .
C03 C 0.9905(3) 0.11136(13) 0.65373(7) 0.0398(7) Uani 1 1 d . . .
H03A H 0.9570 0.0681 0.6449 0.060 Uiso 1 1 calc R U .
H03B H 1.0660 0.1022 0.6677 0.060 Uiso 1 1 calc R U .
H03C H 1.0151 0.1413 0.6351 0.060 Uiso 1 1 calc R U .
C101 C 0.4771(2) 0.56259(11) 0.56517(5) 0.0201(5) Uani 1 1 d . . .
C102 C 0.4420(2) 0.62643(11) 0.54984(5) 0.0221(5) Uani 1 1 d . . .
C103 C 0.5213(2) 0.66366(11) 0.52768(6) 0.0301(6) Uani 1 1 d . . .
H103 H 0.6053 0.6472 0.5228 0.036 Uiso 1 1 calc R U .
C104 C 0.4791(3) 0.72322(12) 0.51302(6) 0.0381(6) Uani 1 1 d . . .
H104 H 0.5343 0.7476 0.4983 0.046 Uiso 1 1 calc R U .
C105 C 0.3574(3) 0.74784(13) 0.51950(6) 0.0407(7) Uani 1 1 d . . .
H105 H 0.3275 0.7882 0.5087 0.049 Uiso 1 1 calc R U .
C106 C 0.2801(3) 0.71381(12) 0.54155(6) 0.0341(6) Uani 1 1 d . . .
H106 H 0.1968 0.7317 0.5461 0.041 Uiso 1 1 calc R U .
C107 C 0.3191(2) 0.65314(11) 0.55783(5) 0.0254(5) Uani 1 1 d . . .
C108 C 0.2371(2) 0.61929(11) 0.58215(5) 0.0231(5) Uani 1 1 d . . .
C109 C 0.1188(2) 0.64795(12) 0.59208(6) 0.0321(6) Uani 1 1 d . . .
H109 H 0.0912 0.6897 0.5822 0.038 Uiso 1 1 calc R U .
C110 C 0.0428(2) 0.61721(13) 0.61552(6) 0.0349(6) Uani 1 1 d . . .
H110 H -0.0370 0.6375 0.6215 0.042 Uiso 1 1 calc R U .
C111 C 0.0815(2) 0.55630(13) 0.63069(6) 0.0340(6) Uani 1 1 d . . .
H111 H 0.0286 0.5353 0.6471 0.041 Uiso 1 1 calc R U .
C112 C 0.1961(2) 0.52683(12) 0.62179(6) 0.0299(6) Uani 1 1 d . . .
H112 H 0.2224 0.4855 0.6323 0.036 Uiso 1 1 calc R U .
C113 C 0.2759(2) 0.55669(11) 0.59728(5) 0.0221(5) Uani 1 1 d . . .
C114 C 0.3964(2) 0.52846(10) 0.58684(5) 0.0208(5) Uani 1 1 d . . .
C201 C 0.3985(2) 0.41295(11) 0.61628(5) 0.0232(5) Uani 1 1 d . . .
C202 C 0.4301(2) 0.40346(13) 0.64927(6) 0.0360(6) Uani 1 1 d . . .
H202 H 0.4899 0.4332 0.6599 0.043 Uiso 1 1 calc R U .
C203 C 0.3746(3) 0.35040(14) 0.66703(7) 0.0449(7) Uani 1 1 d . . .
H203 H 0.3958 0.3446 0.6900 0.054 Uiso 1 1 calc R U .
C204 C 0.2888(2) 0.30554(13) 0.65224(6) 0.0377(6) Uani 1 1 d . . .
C205 C 0.2595(2) 0.31545(12) 0.61886(6) 0.0320(6) Uani 1 1 d . . .
H205 H 0.2014 0.2851 0.6081 0.038 Uiso 1 1 calc R U .
C206 C 0.3131(2) 0.36854(11) 0.60097(6) 0.0272(5) Uani 1 1 d . . .
H206 H 0.2914 0.3747 0.5781 0.033 Uiso 1 1 calc R U .
C301 C 0.6947(2) 0.53761(10) 0.53892(5) 0.0209(5) Uani 1 1 d . . .
C302 C 0.6878(2) 0.51277(12) 0.50668(5) 0.0282(5) Uani 1 1 d . . .
H302 H 0.6165 0.4856 0.5000 0.034 Uiso 1 1 calc R U .
C303 C 0.7847(2) 0.52742(12) 0.48411(6) 0.0321(6) Uani 1 1 d . . .
H303 H 0.7785 0.5104 0.4619 0.039 Uiso 1 1 calc R U .
C304 C 0.8904(2) 0.56631(11) 0.49313(6) 0.0273(5) Uani 1 1 d . . .
C305 C 0.8980(2) 0.58837(11) 0.52610(6) 0.0284(5) Uani 1 1 d . . .
H305 H 0.9712 0.6137 0.5331 0.034 Uiso 1 1 calc R U .
C306 C 0.8016(2) 0.57440(11) 0.54888(5) 0.0253(5) Uani 1 1 d . . .
H306 H 0.8087 0.5900 0.5713 0.030 Uiso 1 1 calc R U .
C401 C 0.7919(2) 0.41778(11) 0.60528(6) 0.0268(5) Uani 1 1 d . . .
C402 C 0.6620(2) 0.33908(12) 0.57729(6) 0.0320(6) Uani 1 1 d . . .
C403 C 0.7486(3) 0.28748(12) 0.58352(6) 0.0369(6) Uani 1 1 d . . .
C404 C 0.8582(3) 0.30206(12) 0.60087(6) 0.0360(6) Uani 1 1 d . . .
C405 C 0.8803(2) 0.36744(13) 0.61212(6) 0.0328(6) Uani 1 1 d . . .
C406 C 0.6800(2) 0.40602(11) 0.58762(5) 0.0249(5) Uani 1 1 d . . .
C501 C 0.5546(2) 0.29546(10) 0.74014(5) 0.0213(5) Uani 1 1 d . . .
C502 C 0.6131(2) 0.35788(11) 0.72879(5) 0.0234(5) Uani 1 1 d . . .
C503 C 0.7213(2) 0.36028(12) 0.70751(6) 0.0285(5) Uani 1 1 d . . .
H503 H 0.7605 0.3187 0.7006 0.034 Uiso 1 1 calc R U .
C504 C 0.7710(2) 0.42139(12) 0.69664(6) 0.0322(6) Uani 1 1 d . . .
H504 H 0.8444 0.4218 0.6825 0.039 Uiso 1 1 calc R U .
C505 C 0.7141(2) 0.48263(12) 0.70626(6) 0.0352(6) Uani 1 1 d . . .
H505 H 0.7477 0.5249 0.6984 0.042 Uiso 1 1 calc R U .
C506 C 0.6097(2) 0.48208(12) 0.72707(6) 0.0334(6) Uani 1 1 d . . .
H506 H 0.5725 0.5244 0.7337 0.040 Uiso 1 1 calc R U .
C507 C 0.5557(2) 0.42048(11) 0.73904(5) 0.0253(5) Uani 1 1 d . . .
C601 C 0.6933(2) 0.20289(10) 0.71337(5) 0.0226(5) Uani 1 1 d . . .
C602 C 0.8126(2) 0.19140(11) 0.72692(6) 0.0286(6) Uani 1 1 d . . .
H602 H 0.8286 0.2025 0.7497 0.034 Uiso 1 1 calc R U .
C603 C 0.9097(2) 0.16362(12) 0.70747(6) 0.0302(6) Uani 1 1 d . . .
H603 H 0.9924 0.1566 0.7170 0.036 Uiso 1 1 calc R U .
C604 C 0.8885(2) 0.14585(11) 0.67436(6) 0.0266(5) Uani 1 1 d . . .
C605 C 0.7693(2) 0.15873(13) 0.66122(6) 0.0364(6) Uani 1 1 d . . .
H605 H 0.7534 0.1480 0.6384 0.044 Uiso 1 1 calc R U .
C606 C 0.6713(2) 0.18699(13) 0.68023(6) 0.0337(6) Uani 1 1 d . . .
H606 H 0.5894 0.1954 0.6705 0.040 Uiso 1 1 calc R U .
C801 C 0.5000 0.10275(16) 0.7500 0.0303(8) Uani 1 2 d S T P
C802 C 0.4179(3) 0.06501(13) 0.73029(7) 0.0415(7) Uani 1 1 d . . .
C803 C 0.4173(3) -0.00582(14) 0.72979(8) 0.0542(9) Uani 1 1 d . . .
C804 C 0.5000 -0.04075(19) 0.7500 0.0583(14) Uani 1 2 d S T P
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'
N N 0.0061 0.0033 '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'
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
N01 B01 N02 107.0(2) . .
N01 B01 C406 125.3(2) . .
N02 B01 C406 127.7(2) . .
N03 B02 N03 106.4(3) . 3_656
N03 B02 C801 126.80(14) . .
N03 B02 C801 126.80(14) 3_656 .
C114 N01 B01 107.99(18) . .
C114 N01 C201 126.70(18) . .
B01 N01 C201 124.87(19) . .
C101 N02 B01 107.69(18) . .
C101 N02 C301 126.06(17) . .
B01 N02 C301 125.67(19) . .
C501 N03 B02 108.44(19) . .
C501 N03 C601 127.52(18) . .
B02 N03 C601 123.99(19) . .
C114 C101 N02 108.26(18) . .
C114 C101 C102 122.3(2) . .
N02 C101 C102 129.48(19) . .
C103 C102 C107 118.6(2) . .
C103 C102 C101 124.5(2) . .
C107 C102 C101 116.9(2) . .
C104 C103 C102 121.1(2) . .
C103 C104 C105 120.5(2) . .
C106 C105 C104 119.5(2) . .
C105 C106 C107 122.5(2) . .
C106 C107 C102 117.7(2) . .
C106 C107 C108 121.5(2) . .
C102 C107 C108 120.8(2) . .
C109 C108 C113 118.0(2) . .
C109 C108 C107 121.4(2) . .
C113 C108 C107 120.6(2) . .
C110 C109 C108 121.6(2) . .
C109 C110 C111 120.5(2) . .
C112 C111 C110 119.7(2) . .
C111 C112 C113 121.2(2) . .
C112 C113 C108 119.0(2) . .
C112 C113 C114 124.0(2) . .
C108 C113 C114 117.07(19) . .
C101 C114 N01 109.04(19) . .
C101 C114 C113 122.02(19) . .
N01 C114 C113 128.84(19) . .
C202 C201 C206 119.6(2) . .
C202 C201 N01 120.6(2) . .
C206 C201 N01 119.73(19) . .
C201 C202 C203 119.7(2) . .
C202 C203 C204 121.6(2) . .
C203 C204 C205 117.8(2) . .
C203 C204 C01 121.2(2) . .
C205 C204 C01 121.0(2) . .
C206 C205 C204 121.2(2) . .
C205 C206 C201 120.1(2) . .
C302 C301 C306 119.6(2) . .
C302 C301 N02 119.8(2) . .
C306 C301 N02 120.59(19) . .
C301 C302 C303 120.0(2) . .
C302 C303 C304 121.4(2) . .
C303 C304 C305 117.6(2) . .
C303 C304 C02 120.2(2) . .
C305 C304 C02 122.2(2) . .
C306 C305 C304 121.6(2) . .
C301 C306 C305 119.7(2) . .
F406 C401 C405 117.8(2) . .
F406 C401 C406 119.0(2) . .
C405 C401 C406 123.2(2) . .
F402 C402 C403 117.4(2) . .
F402 C402 C406 119.2(2) . .
C403 C402 C406 123.3(2) . .
F403 C403 C404 120.2(2) . .
F403 C403 C402 120.7(2) . .
C404 C403 C402 119.1(2) . .
F404 C404 C403 119.9(2) . .
F404 C404 C405 120.1(2) . .
C403 C404 C405 120.0(2) . .
F405 C405 C401 120.5(2) . .
F405 C405 C404 120.3(2) . .
C401 C405 C404 119.2(2) . .
C401 C406 C402 115.1(2) . .
C401 C406 B01 121.2(2) . .
C402 C406 B01 123.6(2) . .
C501 C501 N03 108.37(12) 3_656 .
C501 C501 C502 121.88(13) 3_656 .
N03 C501 C502 129.7(2) . .
C503 C502 C507 118.7(2) . .
C503 C502 C501 123.8(2) . .
C507 C502 C501 117.5(2) . .
C504 C503 C502 121.4(2) . .
C503 C504 C505 120.1(2) . .
C506 C505 C504 120.0(2) . .
C505 C506 C507 121.9(2) . .
C506 C507 C502 117.9(2) . .
C506 C507 C507 121.48(14) . 3_656
C502 C507 C507 120.60(13) . 3_656
C602 C601 C606 119.5(2) . .
C602 C601 N03 120.63(19) . .
C606 C601 N03 119.8(2) . .
C601 C602 C603 120.0(2) . .
C602 C603 C604 121.3(2) . .
C605 C604 C603 117.7(2) . .
C605 C604 C03 120.6(2) . .
C603 C604 C03 121.7(2) . .
C604 C605 C606 121.8(2) . .
C601 C606 C605 119.7(2) . .
C802 C801 C802 115.2(3) 3_656 .
C802 C801 B02 122.38(16) 3_656 .
C802 C801 B02 122.38(16) . .
F802 C802 C801 119.1(2) . .
F802 C802 C803 117.8(3) . .
C801 C802 C803 123.1(3) . .
F803 C803 C804 120.0(2) . .
F803 C803 C802 120.7(3) . .
C804 C803 C802 119.3(3) . .
F804 C804 C803 120.03(18) . 3_656
F804 C804 C803 120.03(18) . .
C803 C804 C803 119.9(4) 3_656 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
B01 N01 1.411(3) .
B01 N02 1.425(3) .
B01 C406 1.566(3) .
B02 N03 1.417(3) .
B02 N03 1.418(3) 3_656
B02 C801 1.576(5) .
N01 C114 1.407(3) .
N01 C201 1.439(3) .
N02 C101 1.414(3) .
N02 C301 1.437(3) .
N03 C501 1.409(3) .
N03 C601 1.431(3) .
F402 C402 1.347(3) .
F403 C403 1.343(3) .
F404 C404 1.339(3) .
F405 C405 1.339(3) .
F406 C401 1.351(2) .
F802 C802 1.347(3) .
F803 C803 1.340(4) .
F804 C804 1.341(4) .
C01 C204 1.508(3) .
C02 C304 1.511(3) .
C03 C604 1.503(3) .
C101 C114 1.378(3) .
C101 C102 1.436(3) .
C102 C103 1.412(3) .
C102 C107 1.416(3) .
C103 C104 1.374(3) .
C104 C105 1.378(4) .
C105 C106 1.366(3) .
C106 C107 1.411(3) .
C107 C108 1.452(3) .
C108 C109 1.408(3) .
C108 C113 1.422(3) .
C109 C110 1.365(3) .
C110 C111 1.394(3) .
C111 C112 1.370(3) .
C112 C113 1.410(3) .
C113 C114 1.430(3) .
C201 C202 1.372(3) .
C201 C206 1.384(3) .
C202 C203 1.382(3) .
C203 C204 1.383(4) .
C204 C205 1.383(3) .
C205 C206 1.377(3) .
C301 C302 1.380(3) .
C301 C306 1.381(3) .
C302 C303 1.382(3) .
C303 C304 1.383(3) .
C304 C305 1.389(3) .
C305 C306 1.382(3) .
C401 C405 1.373(3) .
C401 C406 1.380(3) .
C402 C403 1.374(3) .
C402 C406 1.383(3) .
C403 C404 1.364(4) .
C404 C405 1.373(4) .
C501 C501 1.382(4) 3_656
C501 C502 1.436(3) .
C502 C503 1.411(3) .
C502 C507 1.420(3) .
C503 C504 1.371(3) .
C504 C505 1.388(3) .
C505 C506 1.367(3) .
C506 C507 1.411(3) .
C507 C507 1.452(5) 3_656
C601 C602 1.372(3) .
C601 C606 1.380(3) .
C602 C603 1.385(3) .
C603 C604 1.387(3) .
C604 C605 1.369(3) .
C605 C606 1.386(3) .
C801 C802 1.376(3) 3_656
C801 C802 1.376(3) .
C802 C803 1.383(4) .
C803 C804 1.362(4) .
C804 C803 1.362(4) 3_656
