#------------------------------------------------------------------------------
#$Date: 2025-08-04 09:03:09 +0200 (Mon 04 de Aug de 2025) $
#$Revision: 301442 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/14/7051423.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_7051423
_journal_issue                   6
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              625
_journal_page_last               628
_journal_paper_doi               10.1039/a900562e
_journal_volume                  23
_journal_year                    1999
_chemical_formula_sum            'C30 H31 Co F6 N4 O5.5'
_chemical_formula_weight         708.52
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 107.06
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   27.173(3)
_cell_length_b                   15.280(2)
_cell_length_c                   17.026(2)
_cell_measurement_temperature    293(2)
_cell_volume                     6758.1(12)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.393
_refine_ls_R_factor_obs          0.0784
_refine_ls_wR_factor_obs         0.1838
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C30 H31 Co F6 N4 O5.50'
_cod_database_code               7051423
loop_
_symmetry_equiv_pos_as_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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Co Co 0.61491(3) 0.24936(5) 0.10012(4) 0.0379(2) Uani 1 d . .
C1 C 0.6526(2) 0.1564(4) 0.2681(3) 0.055(2) Uani 1 d . .
H1 H 0.6751(2) 0.2038(4) 0.2794(3) 0.066 Uiso 1 calc R .
C3 C 0.6206(2) 0.0289(3) 0.3168(3) 0.0395(13) Uani 1 d . .
C19 C 0.5724(2) 0.4678(4) -0.0790(4) 0.052(2) Uani 1 d . .
H19 H 0.5459(2) 0.5087(4) -0.0928(4) 0.063 Uiso 1 calc R .
C18 C 0.6094(2) 0.4668(3) -0.1213(3) 0.047(2) Uani 1 d . .
C17 C 0.6477(2) 0.4040(4) -0.0965(4) 0.059(2) Uani 1 d . .
H17 H 0.6735(2) 0.3997(4) -0.1222(4) 0.070 Uiso 1 calc R .
C13 C 0.6078(2) 0.4707(3) 0.3115(3) 0.046(2) Uani 1 d . .
C8 C 0.6198(2) 0.0333(3) -0.1164(3) 0.0414(14) Uani 1 d . .
C10 C 0.6551(3) 0.0937(4) 0.0185(4) 0.057(2) Uani 1 d . .
H10 H 0.6809(3) 0.0922(4) 0.0685(4) 0.069 Uiso 1 calc R .
C9 C 0.6579(3) 0.0356(4) -0.0427(4) 0.061(2) Uani 1 d . .
H9 H 0.6859(3) -0.0021(4) -0.0338(4) 0.073 Uiso 1 calc R .
C20 C 0.5750(2) 0.4083(3) -0.0167(4) 0.052(2) Uani 1 d . .
H20 H 0.5498(2) 0.4105(3) 0.0103(4) 0.062 Uiso 1 calc R .
C6 C 0.5800(3) 0.1489(4) -0.0629(4) 0.059(2) Uani 1 d . .
H6 H 0.5527(3) 0.1877(4) -0.0705(4) 0.071 Uiso 1 calc R .
C15 C 0.5795(2) 0.3373(3) 0.2385(4) 0.052(2) Uani 1 d . .
H15 H 0.5586(2) 0.2879(3) 0.2316(4) 0.063 Uiso 1 calc R .
C16 C 0.6471(3) 0.3479(4) -0.0331(4) 0.056(2) Uani 1 d . .
H16 H 0.6734(3) 0.3068(4) -0.0170(4) 0.067 Uiso 1 calc R .
C4 C 0.5890(3) 0.0201(4) 0.2376(4) 0.062(2) Uani 1 d . .
H4 H 0.5668(3) -0.0275(4) 0.2240(4) 0.075 Uiso 1 calc R .
C14 C 0.5781(2) 0.3970(4) 0.2989(4) 0.056(2) Uani 1 d . .
H14 H 0.5566(2) 0.3867(4) 0.3316(4) 0.067 Uiso 1 calc R .
C2 C 0.6540(2) 0.0991(4) 0.3301(4) 0.055(2) Uani 1 d . .
H2 H 0.6776(2) 0.1073(4) 0.3816(4) 0.066 Uiso 1 calc R .
C5 C 0.5898(3) 0.0805(4) 0.1783(3) 0.059(2) Uani 1 d . .
H5 H 0.5672(3) 0.0728(4) 0.1259(3) 0.070 Uiso 1 calc R .
C21 C 0.4950(3) 0.2621(4) 0.0632(4) 0.060(2) Uani 1 d . .
O2 O 0.4832(2) 0.3395(3) 0.0644(4) 0.095(2) Uani 1 d . .
C11 C 0.6378(3) 0.4208(3) 0.2007(4) 0.054(2) Uani 1 d . .
H11 H 0.6585(3) 0.4303(3) 0.1667(4) 0.065 Uiso 1 calc R .
C12 C 0.6380(3) 0.4827(4) 0.2597(4) 0.059(2) Uani 1 d . .
H12 H 0.6585(3) 0.5324(4) 0.2646(4) 0.070 Uiso 1 calc R .
C23 C 0.7373(3) 0.2399(5) 0.1599(4) 0.068(2) Uani 1 d . .
O4 O 0.7521(2) 0.1613(4) 0.1758(4) 0.113(2) Uani 1 d . .
C7 C 0.5797(2) 0.0929(4) -0.1255(4) 0.062(2) Uani 1 d . .
H7 H 0.5528(2) 0.0944(4) -0.1741(4) 0.074 Uiso 1 calc R .
O3 O 0.6936(2) 0.2688(3) 0.1389(2) 0.0558(11) Uani 1 d . .
O1 O 0.5361(2) 0.2284(2) 0.0634(2) 0.0513(10) Uani 1 d . .
N3 N 0.6094(2) 0.3478(3) 0.1897(3) 0.0441(12) Uani 1 d . .
N2 N 0.6173(2) 0.1513(3) 0.0086(3) 0.0436(12) Uani 1 d . .
N1 N 0.6206(2) 0.1484(3) 0.1917(3) 0.0428(12) Uani 1 d . .
N4 N 0.6116(2) 0.3484(3) 0.0066(3) 0.0420(12) Uani 1 d . .
C22 C 0.4532(5) 0.1975(9) 0.0585(12) 0.154(6) Uani 1 d . .
C24 C 0.7791(5) 0.3040(8) 0.1692(14) 0.160(6) Uani 1 d . .
F2 F 0.4082(3) 0.2255(5) 0.0501(8) 0.232(5) Uani 1 d . .
F1 F 0.4617(4) 0.1718(7) 0.1429(8) 0.275(7) Uani 1 d . .
F3 F 0.4549(3) 0.1250(6) 0.0277(8) 0.234(6) Uani 1 d . .
F6 F 0.7834(7) 0.3069(8) 0.0870(11) 0.336(10) Uani 1 d . .
F5 F 0.8240(3) 0.2835(7) 0.1975(10) 0.253(6) Uani 1 d . .
F1 F 0.7703(3) 0.3821(4) 0.1802(6) 0.213(5) Uani 1 d . .
C25 C 0.1931(8) 0.0873(14) 0.0890(12) 0.197(12) Uani 0.70 d P .
H25A H 0.1614(8) 0.1016(14) 0.1002(12) 0.295 Uiso 0.70 calc PR .
H25B H 0.2215(8) 0.1073(14) 0.1334(12) 0.295 Uiso 0.70 calc PR .
H25C H 0.1953(8) 0.0251(14) 0.0834(12) 0.295 Uiso 0.70 calc PR .
O5 O 0.2356(5) 0.1130(8) -0.0044(9) 0.154(5) Uani 0.70 d P .
C27 C 0.2283(8) 0.1505(14) -0.0754(14) 0.174(8) Uiso 0.70 d P .
H27A H 0.1957(8) 0.1315(14) -0.1125(14) 0.209 Uiso 0.70 calc PR .
H27B H 0.2269(8) 0.2135(14) -0.0691(14) 0.209 Uiso 0.70 calc PR .
C28 C 0.2611(8) 0.1328(15) -0.1025(14) 0.209(9) Uiso 0.70 d P .
H28A H 0.2554(8) 0.1609(15) -0.1548(14) 0.313 Uiso 0.70 calc PR .
H28B H 0.2621(8) 0.0705(15) -0.1092(14) 0.313 Uiso 0.70 calc PR .
H28C H 0.2933(8) 0.1523(15) -0.0659(14) 0.313 Uiso 0.70 calc PR .
C26 C 0.1943(8) 0.1267(14) 0.0186(15) 0.185(10) Uani 0.70 d P .
H26A H 0.1647(8) 0.1072(14) -0.0252(15) 0.222 Uiso 0.70 calc PR .
H26B H 0.1907(8) 0.1893(14) 0.0247(15) 0.222 Uiso 0.70 calc PR .
C29 C 0.0577(10) 0.2249(26) 0.2033(28) 0.240(17) Uani 0.70 d P .
H29A H 0.0642(10) 0.1834(26) 0.1652(28) 0.360 Uiso 0.70 calc PR .
H29B H 0.0875(10) 0.2291(26) 0.2505(28) 0.360 Uiso 0.70 calc PR .
H29C H 0.0505(10) 0.2811(26) 0.1774(28) 0.360 Uiso 0.70 calc PR .
C30 C 0.0233(13) 0.2023(29) 0.2234(38) 0.308(105) Uani 0.70 d P .
H30A H 0.0355(13) 0.1567(29) 0.2641(38) 0.369 Uiso 0.70 calc PR .
H30B H -0.0006(13) 0.1748(29) 0.1761(38) 0.369 Uiso 0.70 calc PR .
O6 O 0.0000 0.2505(12) 0.2500 0.196(12) Uani 0.70 d SP .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co O3 2.066(4) . ?
Co O1 2.071(4) . ?
Co N1 2.166(4) . ?
Co N2 2.176(4) . ?
Co N3 2.178(4) . ?
Co N4 2.180(4) . ?
C1 N1 1.341(7) . ?
C1 C2 1.364(7) . ?
C1 H1 0.93 . ?
C3 C4 1.376(8) . ?
C3 C2 1.380(7) . ?
C3 C8 1.488(7) 6_556 ?
C19 C20 1.383(7) . ?
C19 C18 1.397(7) . ?
C19 H19 0.93 . ?
C18 C17 1.388(8) . ?
C18 C13 1.482(7) 6_565 ?
C17 C16 1.382(7) . ?
C17 H17 0.93 . ?
C13 C14 1.366(7) . ?
C13 C12 1.381(7) . ?
C13 C18 1.482(7) 6_566 ?
C8 C9 1.373(8) . ?
C8 C7 1.392(8) . ?
C8 C3 1.488(7) 6 ?
C10 N2 1.327(7) . ?
C10 C9 1.388(7) . ?
C10 H10 0.93 . ?
C9 H9 0.93 . ?
C20 N4 1.324(7) . ?
C20 H20 0.93 . ?
C6 N2 1.336(7) . ?
C6 C7 1.365(7) . ?
C6 H6 0.93 . ?
C15 N3 1.331(6) . ?
C15 C14 1.384(7) . ?
C15 H15 0.93 . ?
C16 N4 1.329(6) . ?
C16 H16 0.93 . ?
C4 C5 1.372(7) . ?
C4 H4 0.93 . ?
C14 H14 0.93 . ?
C2 H2 0.93 . ?
C5 N1 1.312(7) . ?
C5 H5 0.93 . ?
C21 O2 1.226(7) . ?
C21 O1 1.231(7) . ?
C21 C22 1.489(13) . ?
C11 N3 1.339(6) . ?
C11 C12 1.378(7) . ?
C11 H11 0.93 . ?
C12 H12 0.93 . ?
C23 O3 1.217(8) . ?
C23 O4 1.270(8) . ?
C23 C24 1.473(12) . ?
C7 H7 0.93 . ?
C22 F3 1.232(15) . ?
C22 F2 1.262(12) . ?
C22 F1 1.44(2) . ?
C24 F5 1.213(13) . ?
C24 F1 1.242(12) . ?
C24 F6 1.44(2) . ?
C25 C26 1.35(2) . ?
C25 H25A 0.96 . ?
C25 H25B 0.96 . ?
C25 H25C 0.96 . ?
O5 C27 1.30(2) . ?
O5 C26 1.31(2) . ?
C27 C28 1.15(2) . ?
C27 H27A 0.97 . ?
C27 H27B 0.97 . ?
C28 H28A 0.96 . ?
C28 H28B 0.96 . ?
C28 H28C 0.96 . ?
C26 H26A 0.97 . ?
C26 H26B 0.97 . ?
C29 C30 1.14(8) . ?
C29 H29A 0.96 . ?
C29 H29B 0.96 . ?
C29 H29C 0.96 . ?
C30 O6 1.15(5) . ?
C30 C30 1.76(13) 2 ?
C30 H30A 0.97 . ?
C30 H30B 0.97 . ?
O6 C30 1.15(5) 2 ?
