#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/08/19/4081999.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_4081999
loop_
_publ_author_name
'Yoo, Changho'
'Kim, Jin'
'Lee, Yunho'
_publ_section_title
;
 Synthesis and Reactivity of Nickel(II) Hydroxycarbonyl Species,
 NiCOOH-\kC
;
_journal_issue                   23
_journal_name_full               Organometallics
_journal_page_first              7195
_journal_paper_doi               10.1021/om400881j
_journal_volume                  32
_journal_year                    2013
_chemical_formula_moiety         C29.50H41NNiO2P2
_chemical_formula_sum            'C29.5 H41 N Ni O2 P2'
_chemical_formula_weight         562.28
_chemical_name_common            (PNP)NiCOOH
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                76.4110(10)
_cell_angle_beta                 85.4980(10)
_cell_angle_gamma                83.9500(10)
_cell_formula_units_Z            2
_cell_length_a                   9.05180(10)
_cell_length_b                   9.7357(2)
_cell_length_c                   17.5938(3)
_cell_measurement_reflns_used    9996
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.25
_cell_measurement_theta_min      2.39
_cell_volume                     1496.35(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0222
_diffrn_reflns_av_sigmaI/netI    0.0211
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            22987
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.22
_exptl_absorpt_coefficient_mu    0.780
_exptl_absorpt_correction_T_max  0.8595
_exptl_absorpt_correction_T_min  0.8595
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.248
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             598
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.643
_refine_diff_density_min         -0.799
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     342
_refine_ls_number_reflns         5821
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0504
_refine_ls_R_factor_gt           0.0445
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0558P)²+2.7169P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1110
_refine_ls_wR_factor_ref         0.1155
_reflns_number_gt                5177
_reflns_number_total             5821
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om400881j_si_002.cif
_cod_data_source_block           chem258
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C29.50 H41 N Ni O2 P2'
_cod_database_code               4081999
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Ni1 Ni 0.80753(3) 0.76587(3) 0.181248(17) 0.01403(11) Uani 1 1 d .
P1 P 0.89415(7) 0.88775(7) 0.25292(4) 0.01630(15) Uani 1 1 d .
P2 P 0.70595(7) 0.63381(6) 0.12079(3) 0.01357(14) Uani 1 1 d .
O1 O 0.8348(2) 1.00568(19) 0.06342(10) 0.0215(4) Uani 1 1 d .
H50 H 0.8895 1.0466 0.0259 0.032 Uiso 1 1 calc R
O2 O 1.0065(2) 0.82733(19) 0.05427(10) 0.0219(4) Uani 1 1 d .
N1 N 0.7272(2) 0.6516(2) 0.27756(12) 0.0173(4) Uani 1 1 d .
C1 C 1.0948(3) 0.9039(3) 0.25145(15) 0.0253(6) Uani 1 1 d .
H1 H 1.1144 0.9394 0.2983 0.030 Uiso 1 1 calc R
C2 C 1.1769(3) 0.7571(4) 0.2588(2) 0.0399(8) Uani 1 1 d .
H2A H 1.1608 0.7209 0.2129 0.060 Uiso 1 1 calc R
H2B H 1.1393 0.6928 0.3062 0.060 Uiso 1 1 calc R
H2C H 1.2836 0.7631 0.2619 0.060 Uiso 1 1 calc R
C3 C 1.1515(3) 1.0077(3) 0.17843(16) 0.0273(6) Uani 1 1 d .
H3A H 1.2573 1.0168 0.1821 0.041 Uiso 1 1 calc R
H3B H 1.0953 1.1006 0.1744 0.041 Uiso 1 1 calc R
H3C H 1.1381 0.9723 0.1319 0.041 Uiso 1 1 calc R
C4 C 0.7951(3) 1.0652(3) 0.24408(16) 0.0239(6) Uani 1 1 d .
H4 H 0.8263 1.1245 0.1919 0.029 Uiso 1 1 calc R
C5 C 0.6289(3) 1.0509(3) 0.2437(2) 0.0358(7) Uani 1 1 d .
H5A H 0.5953 0.9908 0.2937 0.054 Uiso 1 1 calc R
H5B H 0.6104 1.0077 0.2008 0.054 Uiso 1 1 calc R
H5C H 0.5741 1.1450 0.2366 0.054 Uiso 1 1 calc R
C6 C 0.8271(4) 1.1427(3) 0.30645(18) 0.0392(8) Uani 1 1 d .
H6A H 0.7752 1.2382 0.2952 0.059 Uiso 1 1 calc R
H6B H 0.9344 1.1496 0.3059 0.059 Uiso 1 1 calc R
H6C H 0.7921 1.0900 0.3581 0.059 Uiso 1 1 calc R
C7 C 0.8530(3) 0.7810(3) 0.34939(14) 0.0189(5) Uani 1 1 d .
C8 C 0.9076(3) 0.8000(3) 0.41787(15) 0.0237(6) Uani 1 1 d .
H8 H 0.9566 0.8824 0.4160 0.028 Uiso 1 1 calc R
C9 C 0.8924(3) 0.7015(3) 0.48865(15) 0.0251(6) Uani 1 1 d .
C10 C 0.8264(3) 0.5798(3) 0.48718(16) 0.0262(6) Uani 1 1 d .
H10 H 0.8185 0.5083 0.5341 0.031 Uiso 1 1 calc R
C11 C 0.7716(3) 0.5585(3) 0.42005(15) 0.0231(6) Uani 1 1 d .
H11 H 0.7288 0.4727 0.4219 0.028 Uiso 1 1 calc R
C12 C 0.7778(3) 0.6617(3) 0.34881(14) 0.0188(5) Uani 1 1 d .
C13 C 0.6177(3) 0.5628(3) 0.27429(14) 0.0167(5) Uani 1 1 d .
C14 C 0.5974(3) 0.5328(3) 0.20106(14) 0.0161(5) Uani 1 1 d .
C15 C 0.4878(3) 0.4469(3) 0.19278(14) 0.0174(5) Uani 1 1 d .
H15 H 0.4768 0.4292 0.1428 0.021 Uiso 1 1 calc R
C16 C 0.3947(3) 0.3866(3) 0.25563(14) 0.0173(5) Uani 1 1 d .
C17 C 0.2781(3) 0.2923(3) 0.24724(16) 0.0243(6) Uani 1 1 d .
H17A H 0.2842 0.2794 0.1935 0.037 Uiso 1 1 calc R
H17B H 0.1792 0.3363 0.2591 0.037 Uiso 1 1 calc R
H17C H 0.2952 0.1998 0.2837 0.037 Uiso 1 1 calc R
C18 C 0.4109(3) 0.4207(3) 0.32710(15) 0.0200(5) Uani 1 1 d .
H18 H 0.3468 0.3835 0.3708 0.024 Uiso 1 1 calc R
C19 C 0.5168(3) 0.5066(3) 0.33672(15) 0.0201(5) Uani 1 1 d .
H19 H 0.5221 0.5284 0.3862 0.024 Uiso 1 1 calc R
C20 C 0.5705(3) 0.7095(3) 0.04582(14) 0.0186(5) Uani 1 1 d .
H20 H 0.5158 0.6305 0.0376 0.022 Uiso 1 1 calc R
C21 C 0.6460(3) 0.7782(3) -0.03247(15) 0.0234(6) Uani 1 1 d .
H21A H 0.5705 0.8154 -0.0709 0.035 Uiso 1 1 calc R
H21B H 0.7155 0.7073 -0.0510 0.035 Uiso 1 1 calc R
H21C H 0.7005 0.8560 -0.0258 0.035 Uiso 1 1 calc R
C22 C 0.4576(3) 0.8153(3) 0.07543(17) 0.0306(7) Uani 1 1 d .
H22A H 0.5082 0.8954 0.0822 0.046 Uiso 1 1 calc R
H22B H 0.4111 0.7686 0.1258 0.046 Uiso 1 1 calc R
H22C H 0.3811 0.8498 0.0373 0.046 Uiso 1 1 calc R
C23 C 0.8403(3) 0.5132(3) 0.07805(15) 0.0177(5) Uani 1 1 d .
H23 H 0.8929 0.5730 0.0319 0.021 Uiso 1 1 calc R
C24 C 0.7706(3) 0.4009(3) 0.04794(18) 0.0261(6) Uani 1 1 d .
H24A H 0.8487 0.3449 0.0236 0.039 Uiso 1 1 calc R
H24B H 0.6985 0.4476 0.0091 0.039 Uiso 1 1 calc R
H24C H 0.7200 0.3381 0.0918 0.039 Uiso 1 1 calc R
C25 C 0.9574(3) 0.4470(3) 0.13696(16) 0.0248(6) Uani 1 1 d .
H25A H 0.9092 0.3925 0.1847 0.037 Uiso 1 1 calc R
H25B H 1.0080 0.5222 0.1497 0.037 Uiso 1 1 calc R
H25C H 1.0303 0.3839 0.1143 0.037 Uiso 1 1 calc R
C26 C 0.9487(3) 0.7256(4) 0.56255(16) 0.0330(7) Uani 1 1 d .
H26A H 1.0438 0.7680 0.5503 0.050 Uiso 1 1 calc R
H26B H 0.9630 0.6347 0.6007 0.050 Uiso 1 1 calc R
H26C H 0.8761 0.7898 0.5846 0.050 Uiso 1 1 calc R
C27 C 0.8923(3) 0.8751(3) 0.08983(14) 0.0161(5) Uani 1 1 d .
C28 C 0.3476(11) 0.8566(14) 0.4313(7) 0.214(7) Uani 1 1 d .
C29 C 0.4646(11) 0.8373(19) 0.4751(6) 0.125(7) Uani 0.50 1 d P
C30 C 0.5000 1.0000 0.5000 0.115(4) Uani 1 2 d S
C29A C 0.354(2) 0.9656(10) 0.4677(5) 0.139(8) Uani 0.50 1 d 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'
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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 '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
C27 Ni1 N1 177.81(10) . .
C27 Ni1 P1 91.95(7) . .
N1 Ni1 P1 86.73(6) . .
C27 Ni1 P2 94.22(7) . .
N1 Ni1 P2 87.14(6) . .
P1 Ni1 P2 173.69(3) . .
C7 P1 C1 103.57(12) . .
C7 P1 C4 109.06(12) . .
C1 P1 C4 108.53(13) . .
C7 P1 Ni1 100.58(9) . .
C1 P1 Ni1 120.85(10) . .
C4 P1 Ni1 112.99(9) . .
C14 P2 C20 104.22(11) . .
C14 P2 C23 109.86(11) . .
C20 P2 C23 106.06(12) . .
C14 P2 Ni1 100.22(8) . .
C20 P2 Ni1 121.64(9) . .
C23 P2 Ni1 113.90(8) . .
C27 O1 H50 109.5 . .
C13 N1 C12 121.6(2) . .
C13 N1 Ni1 119.11(16) . .
C12 N1 Ni1 119.32(16) . .
C2 C1 C3 111.0(2) . .
C2 C1 P1 108.6(2) . .
C3 C1 P1 112.82(19) . .
C2 C1 H1 108.1 . .
C3 C1 H1 108.1 . .
P1 C1 H1 108.1 . .
C1 C2 H2A 109.5 . .
C1 C2 H2B 109.5 . .
H2A C2 H2B 109.5 . .
C1 C2 H2C 109.5 . .
H2A C2 H2C 109.5 . .
H2B C2 H2C 109.5 . .
C1 C3 H3A 109.5 . .
C1 C3 H3B 109.5 . .
H3A C3 H3B 109.5 . .
C1 C3 H3C 109.5 . .
H3A C3 H3C 109.5 . .
H3B C3 H3C 109.5 . .
C5 C4 C6 111.0(3) . .
C5 C4 P1 108.06(19) . .
C6 C4 P1 115.1(2) . .
C5 C4 H4 107.5 . .
C6 C4 H4 107.5 . .
P1 C4 H4 107.5 . .
C4 C5 H5A 109.5 . .
C4 C5 H5B 109.5 . .
H5A C5 H5B 109.5 . .
C4 C5 H5C 109.5 . .
H5A C5 H5C 109.5 . .
H5B C5 H5C 109.5 . .
C4 C6 H6A 109.5 . .
C4 C6 H6B 109.5 . .
H6A C6 H6B 109.5 . .
C4 C6 H6C 109.5 . .
H6A C6 H6C 109.5 . .
H6B C6 H6C 109.5 . .
C8 C7 C12 121.6(2) . .
C8 C7 P1 124.3(2) . .
C12 C7 P1 113.48(19) . .
C9 C8 C7 121.8(3) . .
C9 C8 H8 119.1 . .
C7 C8 H8 119.1 . .
C8 C9 C10 116.6(2) . .
C8 C9 C26 121.0(3) . .
C10 C9 C26 122.3(3) . .
C11 C10 C9 122.6(3) . .
C11 C10 H10 118.7 . .
C9 C10 H10 118.7 . .
C10 C11 C12 121.4(3) . .
C10 C11 H11 119.3 . .
C12 C11 H11 119.3 . .
N1 C12 C7 117.6(2) . .
N1 C12 C11 126.4(2) . .
C7 C12 C11 115.8(2) . .
N1 C13 C14 117.8(2) . .
N1 C13 C19 125.9(2) . .
C14 C13 C19 116.1(2) . .
C15 C14 C13 121.2(2) . .
C15 C14 P2 124.67(19) . .
C13 C14 P2 113.61(18) . .
C16 C15 C14 121.9(2) . .
C16 C15 H15 119.1 . .
C14 C15 H15 119.1 . .
C15 C16 C18 116.8(2) . .
C15 C16 C17 122.1(2) . .
C18 C16 C17 121.1(2) . .
C16 C17 H17A 109.5 . .
C16 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
C16 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
C19 C18 C16 122.5(2) . .
C19 C18 H18 118.8 . .
C16 C18 H18 118.8 . .
C18 C19 C13 121.4(2) . .
C18 C19 H19 119.3 . .
C13 C19 H19 119.3 . .
C22 C20 C21 111.1(2) . .
C22 C20 P2 109.53(18) . .
C21 C20 P2 112.03(17) . .
C22 C20 H20 108.0 . .
C21 C20 H20 108.0 . .
P2 C20 H20 108.0 . .
C20 C21 H21A 109.5 . .
C20 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
C20 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
C20 C22 H22A 109.5 . .
C20 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
C20 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
C25 C23 C24 112.0(2) . .
C25 C23 P2 109.02(18) . .
C24 C23 P2 114.71(18) . .
C25 C23 H23 106.9 . .
C24 C23 H23 106.9 . .
P2 C23 H23 106.9 . .
C23 C24 H24A 109.5 . .
C23 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
C23 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
C23 C25 H25A 109.5 . .
C23 C25 H25B 109.5 . .
H25A C25 H25B 109.5 . .
C23 C25 H25C 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
C9 C26 H26A 109.5 . .
C9 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
C9 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
O2 C27 O1 119.6(2) . .
O2 C27 Ni1 121.41(18) . .
O1 C27 Ni1 118.96(18) . .
C29 C28 C29A 67.6(12) . .
C28 C29 C29A 57.5(8) . .
C28 C29 C30 111.3(12) . .
C29A C29 C30 55.9(9) . .
C29A C30 C29A 179.998(2) . 2_676
C29A C30 C29 127.8(5) . 2_676
C29A C30 C29 52.2(5) 2_676 2_676
C29A C30 C29 52.2(5) . .
C29A C30 C29 127.8(5) 2_676 .
C29 C30 C29 180.0(6) 2_676 .
C28 C29A C29 55.0(9) . .
C28 C29A C30 124.1(14) . .
C29 C29A C30 71.8(11) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni1 C27 1.866(2) .
Ni1 N1 1.931(2) .
Ni1 P1 2.1604(7) .
Ni1 P2 2.1623(7) .
P1 C7 1.804(3) .
P1 C1 1.837(3) .
P1 C4 1.839(3) .
P2 C14 1.805(2) .
P2 C20 1.842(3) .
P2 C23 1.842(2) .
O1 C27 1.313(3) .
O1 H50 0.8400 .
O2 C27 1.269(3) .
N1 C13 1.394(3) .
N1 C12 1.396(3) .
C1 C2 1.522(5) .
C1 C3 1.527(4) .
C1 H1 1.0000 .
C2 H2A 0.9800 .
C2 H2B 0.9800 .
C2 H2C 0.9800 .
C3 H3A 0.9800 .
C3 H3B 0.9800 .
C3 H3C 0.9800 .
C4 C5 1.527(4) .
C4 C6 1.531(4) .
C4 H4 1.0000 .
C5 H5A 0.9800 .
C5 H5B 0.9800 .
C5 H5C 0.9800 .
C6 H6A 0.9800 .
C6 H6B 0.9800 .
C6 H6C 0.9800 .
C7 C8 1.396(4) .
C7 C12 1.409(4) .
C8 C9 1.389(4) .
C8 H8 0.9500 .
C9 C10 1.389(4) .
C9 C26 1.510(4) .
C10 C11 1.383(4) .
C10 H10 0.9500 .
C11 C12 1.411(4) .
C11 H11 0.9500 .
C13 C14 1.416(3) .
C13 C19 1.416(3) .
C14 C15 1.401(3) .
C15 C16 1.390(3) .
C15 H15 0.9500 .
C16 C18 1.396(4) .
C16 C17 1.507(3) .
C17 H17A 0.9800 .
C17 H17B 0.9800 .
C17 H17C 0.9800 .
C18 C19 1.381(4) .
C18 H18 0.9500 .
C19 H19 0.9500 .
C20 C22 1.523(4) .
C20 C21 1.526(3) .
C20 H20 1.0000 .
C21 H21A 0.9800 .
C21 H21B 0.9800 .
C21 H21C 0.9800 .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C22 H22C 0.9800 .
C23 C25 1.526(4) .
C23 C24 1.531(4) .
C23 H23 1.0000 .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C24 H24C 0.9800 .
C25 H25A 0.9800 .
C25 H25B 0.9800 .
C25 H25C 0.9800 .
C26 H26A 0.9800 .
C26 H26B 0.9800 .
C26 H26C 0.9800 .
C28 C29 1.330(15) .
C28 C29A 1.370(12) .
C29 C29A 1.50(2) .
C29 C30 1.81(2) .
C30 C29A 1.574(19) .
C30 C29A 1.574(19) 2_676
C30 C29 1.81(2) 2_676
