#------------------------------------------------------------------------------
#$Date: 2016-03-26 15:54:51 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180322 $
#$URL: svn://www.crystallography.net/cod/cif/7/15/36/7153658.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_7153658
loop_
_publ_author_name
'Olbrich, Martin'
'Mayer, Peter'
'Trauner, Dirk'
_publ_section_title
;
 A step toward polytwistane: synthesis and characterization of
 C2-symmetric tritwistane.
;
_journal_issue                   1
_journal_name_full               'Organic & biomolecular chemistry'
_journal_page_first              108
_journal_page_last               112
_journal_paper_doi               10.1039/c3ob42152j
_journal_volume                  12
_journal_year                    2014
_chemical_formula_moiety         'C41 H32 Co2 F2 N6 O11, H2 O'
_chemical_formula_sum            'C41 H34 Co2 F2 N6 O12'
_chemical_formula_weight         958.60
_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                93.793(5)
_cell_angle_beta                 90.314(8)
_cell_angle_gamma                93.311(8)
_cell_formula_units_Z            2
_cell_length_a                   10.2431(9)
_cell_length_b                   14.06540(10)
_cell_length_c                   14.0892(2)
_cell_measurement_temperature    296(2)
_cell_volume                     2021.96(18)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_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  0.0505
_diffrn_reflns_av_sigmaI/netI    0.1132
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            10880
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.45
_exptl_absorpt_coefficient_mu    0.902
_exptl_absorpt_correction_T_max  0.8472
_exptl_absorpt_correction_T_min  0.8058
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_density_diffrn    1.575
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             980
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.19
_refine_diff_density_max         1.082
_refine_diff_density_min         -0.818
_refine_diff_density_rms         0.138
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     572
_refine_ls_number_reflns         7012
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.1328
_refine_ls_R_factor_gt           0.0773
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1208P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1912
_refine_ls_wR_factor_ref         0.2290
_reflns_number_gt                4226
_reflns_number_total             7012
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ob42152j.txt
_cod_data_source_block           ds
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/automatic-downloads/current/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7153658
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
Co1 Co 0.0000 0.5000 0.5000 0.0281(4) Uani 1 2 d S
Co2 Co -0.25881(9) 0.60718(6) 0.55535(7) 0.0316(3) Uani 1 1 d .
Co3 Co 0.0000 1.0000 1.0000 0.0349(4) Uani 1 2 d S
F1 F 0.5244(7) 0.8719(6) 1.3301(5) 0.116(2) Uani 1 1 d U
F2 F 0.4623(6) 0.6141(4) 1.1024(4) 0.0819(18) Uani 1 1 d .
N1 N 0.6185(6) 0.6125(4) 0.6718(5) 0.0381(15) Uani 1 1 d .
N2 N 0.4616(6) 0.5778(5) 0.7756(5) 0.0506(18) Uani 1 1 d .
N3 N 0.5624(6) 0.6302(4) 0.8188(5) 0.0410(16) Uani 1 1 d .
N4 N 0.2348(6) 0.7630(4) 0.9719(5) 0.0406(16) Uani 1 1 d .
N5 N 0.1966(7) 0.7535(5) 1.0637(6) 0.062(2) Uani 1 1 d .
N6 N 0.1164(6) 0.8824(4) 1.0076(4) 0.0409(16) Uani 1 1 d .
O1 O 0.4915(5) 0.8101(4) 0.8870(4) 0.0481(14) Uani 1 1 d .
H1 H 0.5703 0.8204 0.8797 0.072 Uiso 1 1 calc R
O2 O -0.1625(5) 0.9247(4) 1.0606(4) 0.0504(14) Uani 1 1 d .
H2B H -0.2046 0.9747 1.0707 0.060 Uiso 1 1 d R
H2C H -0.2006 0.9087 1.0077 0.060 Uiso 1 1 d R
O3 O -0.0658(5) 0.9504(4) 0.8603(4) 0.0417(13) Uani 1 1 d .
O4 O -0.2499(5) 0.8696(5) 0.8850(4) 0.0591(17) Uani 1 1 d .
O5 O -0.1215(5) 0.6852(3) 0.6302(4) 0.0376(12) Uani 1 1 d .
O6 O 0.0581(5) 0.6129(3) 0.5886(4) 0.0377(12) Uani 1 1 d .
O7 O -0.3837(5) 0.6615(3) 0.4676(4) 0.0461(14) Uani 1 1 d .
H7B H -0.3677 0.6533 0.5257 0.055 Uiso 1 1 d R
H7C H -0.4596 0.6364 0.4541 0.055 Uiso 1 1 d R
O8 O -0.3773(5) 0.4266(4) 0.5374(4) 0.0451(14) Uani 1 1 d .
O9 O -0.1787(4) 0.4825(3) 0.5741(3) 0.0310(11) Uani 1 1 d .
O10 O 0.1261(4) 0.4061(3) 0.5668(3) 0.0343(12) Uani 1 1 d .
O11 O 0.2411(6) 0.3472(5) 0.6798(5) 0.076(2) Uani 1 1 d .
O12 O 0.8252(9) 0.7439(7) 0.1463(8) 0.152(4) Uani 1 1 d U
H12A H 0.8201 0.8028 0.1374 0.183 Uiso 1 1 d R
H12B H 0.8006 0.7340 0.2025 0.183 Uiso 1 1 d R
C1 C 0.5006(7) 0.5707(6) 0.6873(6) 0.050(2) Uani 1 1 d .
H1A H 0.4500 0.5388 0.6388 0.060 Uiso 1 1 calc R
C2 C 0.6533(8) 0.6503(5) 0.7564(6) 0.044(2) Uani 1 1 d .
H2A H 0.7310 0.6862 0.7702 0.052 Uiso 1 1 calc R
C3 C 0.5615(8) 0.6564(6) 0.9192(6) 0.049(2) Uani 1 1 d .
H3A H 0.6496 0.6773 0.9399 0.059 Uiso 1 1 calc R
H3B H 0.5352 0.6005 0.9527 0.059 Uiso 1 1 calc R
C4 C 0.4707(8) 0.7349(5) 0.9462(5) 0.0378(18) Uani 1 1 d .
C5 C 0.4899(7) 0.7693(6) 1.0496(5) 0.0413(19) Uani 1 1 d .
C6 C 0.5057(9) 0.8655(7) 1.0773(7) 0.062(3) Uani 1 1 d .
H6 H 0.5101 0.9084 1.0299 0.074 Uiso 1 1 calc R
C7 C 0.5152(10) 0.9010(9) 1.1682(9) 0.078(3) Uani 1 1 d .
H7A H 0.5255 0.9664 1.1831 0.093 Uiso 1 1 calc R
C8 C 0.5093(11) 0.8407(11) 1.2350(9) 0.084(3) Uani 1 1 d U
C9 C 0.4970(9) 0.7426(11) 1.2204(7) 0.086(4) Uani 1 1 d .
H9 H 0.4969 0.7016 1.2696 0.103 Uiso 1 1 calc R
C10 C 0.4847(9) 0.7104(8) 1.1233(7) 0.060(3) Uani 1 1 d .
C11 C 0.3268(7) 0.6992(5) 0.9283(6) 0.0413(19) Uani 1 1 d .
H11A H 0.3103 0.6922 0.8602 0.050 Uiso 1 1 calc R
H11B H 0.3126 0.6368 0.9531 0.050 Uiso 1 1 calc R
C12 C 0.1273(10) 0.8276(7) 1.0797(7) 0.063(3) Uani 1 1 d .
H12 H 0.0881 0.8411 1.1380 0.076 Uiso 1 1 calc R
C13 C 0.1864(8) 0.8414(5) 0.9418(6) 0.044(2) Uani 1 1 d .
H13 H 0.2007 0.8640 0.8820 0.052 Uiso 1 1 calc R
C14 C -0.1679(8) 0.9048(5) 0.8311(5) 0.0376(18) Uani 1 1 d .
C15 C -0.1967(7) 0.8971(5) 0.7266(5) 0.0336(17) Uani 1 1 d .
C16 C -0.3238(8) 0.9085(5) 0.6974(6) 0.045(2) Uani 1 1 d .
H16 H -0.3868 0.9190 0.7436 0.054 Uiso 1 1 calc R
C17 C -0.3606(9) 0.9052(6) 0.6046(6) 0.053(2) Uani 1 1 d .
H17 H -0.4471 0.9137 0.5884 0.064 Uiso 1 1 calc R
C18 C -0.2720(9) 0.8896(5) 0.5359(7) 0.054(2) Uani 1 1 d .
H18 H -0.2963 0.8882 0.4721 0.065 Uiso 1 1 calc R
C19 C -0.1429(8) 0.8756(5) 0.5620(6) 0.046(2) Uani 1 1 d .
H19 H -0.0818 0.8641 0.5146 0.055 Uiso 1 1 calc R
C20 C -0.1036(8) 0.8783(5) 0.6564(5) 0.0351(17) Uani 1 1 d .
C21 C 0.0343(7) 0.8591(5) 0.6753(5) 0.0325(16) Uani 1 1 d .
C22 C 0.1218(8) 0.9364(6) 0.6981(6) 0.048(2) Uani 1 1 d .
H22 H 0.0913 0.9974 0.7064 0.058 Uiso 1 1 calc R
C23 C 0.2518(9) 0.9240(7) 0.7086(6) 0.058(2) Uani 1 1 d .
H23 H 0.3095 0.9768 0.7215 0.070 Uiso 1 1 calc R
C24 C 0.2989(8) 0.8335(6) 0.7002(5) 0.049(2) Uani 1 1 d .
H24 H 0.3871 0.8248 0.7103 0.058 Uiso 1 1 calc R
C25 C 0.2134(7) 0.7572(6) 0.6769(5) 0.0428(19) Uani 1 1 d .
H25 H 0.2446 0.6963 0.6710 0.051 Uiso 1 1 calc R
C26 C 0.0824(7) 0.7681(5) 0.6618(5) 0.0317(16) Uani 1 1 d .
C27 C 0.0003(7) 0.6825(5) 0.6242(5) 0.0305(16) Uani 1 1 d .
C28 C 0.1449(7) 0.3901(6) 0.6524(6) 0.0406(19) Uani 1 1 d .
C29 C 0.0524(7) 0.4262(6) 0.7253(5) 0.0406(19) Uani 1 1 d .
C30 C 0.0973(9) 0.4969(7) 0.7932(6) 0.059(2) Uani 1 1 d .
H30 H 0.1848 0.5185 0.7931 0.071 Uiso 1 1 calc R
C31 C 0.0160(10) 0.5357(8) 0.8604(7) 0.069(3) Uani 1 1 d .
H31 H 0.0470 0.5836 0.9049 0.083 Uiso 1 1 calc R
C32 C -0.1137(9) 0.5013(7) 0.8602(6) 0.063(3) Uani 1 1 d .
H32 H -0.1705 0.5259 0.9056 0.075 Uiso 1 1 calc R
C33 C -0.1591(8) 0.4315(6) 0.7935(6) 0.047(2) Uani 1 1 d .
H33 H -0.2464 0.4095 0.7941 0.056 Uiso 1 1 calc R
C34 C -0.0756(7) 0.3929(5) 0.7242(5) 0.0377(18) Uani 1 1 d .
C35 C -0.1271(7) 0.3104(5) 0.6603(5) 0.0357(18) Uani 1 1 d .
C36 C -0.0860(9) 0.2200(6) 0.6713(7) 0.054(2) Uani 1 1 d .
H36 H -0.0182 0.2123 0.7138 0.065 Uiso 1 1 calc R
C37 C -0.1417(10) 0.1419(6) 0.6217(7) 0.062(3) Uani 1 1 d .
H37 H -0.1103 0.0822 0.6298 0.074 Uiso 1 1 calc R
C38 C -0.2460(10) 0.1501(6) 0.5585(7) 0.059(3) Uani 1 1 d .
H38 H -0.2863 0.0966 0.5257 0.071 Uiso 1 1 calc R
C39 C -0.2858(8) 0.2387(5) 0.5469(6) 0.045(2) Uani 1 1 d .
H39 H -0.3556 0.2452 0.5058 0.054 Uiso 1 1 calc R
C40 C -0.2289(7) 0.3185(5) 0.5925(5) 0.0330(17) Uani 1 1 d .
C41 C -0.2673(7) 0.4140(5) 0.5663(5) 0.0349(18) Uani 1 1 d .
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'
Co Co 0.3494 0.9721 '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
O6 Co1 O6 180.00(17) 2_566 .
O6 Co1 O9 91.09(18) 2_566 2_566
O6 Co1 O9 88.91(18) . 2_566
O6 Co1 O9 88.91(18) 2_566 .
O6 Co1 O9 91.09(18) . .
O9 Co1 O9 180.000(1) 2_566 .
O6 Co1 O10 93.03(19) 2_566 2_566
O6 Co1 O10 86.97(19) . 2_566
O9 Co1 O10 103.52(17) 2_566 2_566
O9 Co1 O10 76.48(17) . 2_566
O6 Co1 O10 86.97(19) 2_566 .
O6 Co1 O10 93.03(19) . .
O9 Co1 O10 76.48(17) 2_566 .
O9 Co1 O10 103.52(17) . .
O10 Co1 O10 180.000(1) 2_566 .
O5 Co2 O7 123.6(2) . .
O5 Co2 O9 94.4(2) . .
O7 Co2 O9 139.2(2) . .
O5 Co2 N1 90.1(2) . 1_455
O7 Co2 N1 95.2(2) . 1_455
O9 Co2 N1 99.3(2) . 1_455
O5 Co2 O10 90.48(19) . 2_566
O7 Co2 O10 86.9(2) . 2_566
O9 Co2 O10 77.71(18) . 2_566
N1 Co2 O10 177.0(2) 1_455 2_566
O5 Co2 H7B 117.6 . .
O7 Co2 H7B 21.0 . .
O9 Co2 H7B 147.2 . .
N1 Co2 H7B 74.9 1_455 .
O10 Co2 H7B 107.4 2_566 .
N6 Co3 N6 180.000(2) 2_577 .
N6 Co3 O2 88.3(2) 2_577 .
N6 Co3 O2 91.7(2) . .
N6 Co3 O2 91.7(2) 2_577 2_577
N6 Co3 O2 88.3(2) . 2_577
O2 Co3 O2 180.0(3) . 2_577
N6 Co3 O3 91.0(2) 2_577 2_577
N6 Co3 O3 89.0(2) . 2_577
O2 Co3 O3 89.5(2) . 2_577
O2 Co3 O3 90.5(2) 2_577 2_577
N6 Co3 O3 89.0(2) 2_577 .
N6 Co3 O3 91.0(2) . .
O2 Co3 O3 90.5(2) . .
O2 Co3 O3 89.5(2) 2_577 .
O3 Co3 O3 180.000(2) 2_577 .
C2 N1 C1 102.8(7) . .
C2 N1 Co2 124.2(5) . 1_655
C1 N1 Co2 132.4(6) . 1_655
C1 N2 N3 101.8(6) . .
C2 N3 N2 110.1(7) . .
C2 N3 C3 128.6(7) . .
N2 N3 C3 121.3(6) . .
C13 N4 N5 108.5(6) . .
C13 N4 C11 130.9(7) . .
N5 N4 C11 120.1(6) . .
C12 N5 N4 101.8(7) . .
C13 N6 C12 103.2(7) . .
C13 N6 Co3 129.2(5) . .
C12 N6 Co3 127.5(5) . .
C4 O1 H1 109.5 . .
Co3 O2 H2B 93.5 . .
Co3 O2 H2C 95.1 . .
H2B O2 H2C 94.1 . .
C14 O3 Co3 131.9(5) . .
C27 O5 Co2 128.5(4) . .
C27 O6 Co1 133.0(5) . .
Co2 O7 H7B 36.1 . .
Co2 O7 H7C 123.8 . .
H7B O7 H7C 108.0 . .
C41 O9 Co2 109.9(4) . .
C41 O9 Co1 129.6(4) . .
Co2 O9 Co1 101.43(19) . .
C28 O10 Co1 132.3(5) . .
C28 O10 Co2 129.7(4) . 2_566
Co1 O10 Co2 94.41(19) . 2_566
H12A O12 H12B 108.9 . .
N2 C1 N1 115.1(8) . .
N2 C1 H1A 122.5 . .
N1 C1 H1A 122.5 . .
N1 C2 N3 110.2(7) . .
N1 C2 H2A 124.9 . .
N3 C2 H2A 124.9 . .
N3 C3 C4 113.5(6) . .
N3 C3 H3A 108.9 . .
C4 C3 H3A 108.9 . .
N3 C3 H3B 108.9 . .
C4 C3 H3B 108.9 . .
H3A C3 H3B 107.7 . .
O1 C4 C5 111.0(6) . .
O1 C4 C3 110.0(6) . .
C5 C4 C3 110.6(6) . .
O1 C4 C11 104.9(6) . .
C5 C4 C11 109.7(6) . .
C3 C4 C11 110.5(6) . .
C10 C5 C6 114.5(8) . .
C10 C5 C4 123.9(8) . .
C6 C5 C4 121.4(7) . .
C7 C6 C5 124.4(11) . .
C7 C6 H6 117.8 . .
C5 C6 H6 117.8 . .
C8 C7 C6 117.9(12) . .
C8 C7 H7A 121.1 . .
C6 C7 H7A 121.1 . .
C7 C8 C9 125.5(11) . .
C7 C8 F1 121.1(13) . .
C9 C8 F1 113.3(13) . .
C8 C9 C10 113.5(10) . .
C8 C9 H9 123.3 . .
C10 C9 H9 123.3 . .
C5 C10 F2 118.4(8) . .
C5 C10 C9 124.1(11) . .
F2 C10 C9 117.5(9) . .
N4 C11 C4 112.9(6) . .
N4 C11 H11A 109.0 . .
C4 C11 H11A 109.0 . .
N4 C11 H11B 109.0 . .
C4 C11 H11B 109.0 . .
H11A C11 H11B 107.8 . .
N5 C12 N6 115.7(8) . .
N5 C12 H12 122.1 . .
N6 C12 H12 122.1 . .
N6 C13 N4 110.7(7) . .
N6 C13 H13 124.6 . .
N4 C13 H13 124.6 . .
O4 C14 O3 123.0(7) . .
O4 C14 C15 118.3(7) . .
O3 C14 C15 118.6(7) . .
C16 C15 C20 117.9(7) . .
C16 C15 C14 117.9(7) . .
C20 C15 C14 124.2(7) . .
C17 C16 C15 123.0(8) . .
C17 C16 H16 118.5 . .
C15 C16 H16 118.5 . .
C18 C17 C16 120.0(8) . .
C18 C17 H17 120.0 . .
C16 C17 H17 120.0 . .
C17 C18 C19 119.0(8) . .
C17 C18 H18 120.5 . .
C19 C18 H18 120.5 . .
C20 C19 C18 121.8(8) . .
C20 C19 H19 119.1 . .
C18 C19 H19 119.1 . .
C19 C20 C15 118.2(7) . .
C19 C20 C21 116.9(7) . .
C15 C20 C21 124.8(7) . .
C22 C21 C26 118.7(7) . .
C22 C21 C20 118.1(7) . .
C26 C21 C20 122.9(6) . .
C23 C22 C21 120.8(8) . .
C23 C22 H22 119.6 . .
C21 C22 H22 119.6 . .
C22 C23 C24 120.7(8) . .
C22 C23 H23 119.7 . .
C24 C23 H23 119.7 . .
C25 C24 C23 118.8(8) . .
C25 C24 H24 120.6 . .
C23 C24 H24 120.6 . .
C24 C25 C26 121.8(8) . .
C24 C25 H25 119.1 . .
C26 C25 H25 119.1 . .
C25 C26 C21 119.1(7) . .
C25 C26 C27 117.7(6) . .
C21 C26 C27 123.0(6) . .
O6 C27 O5 124.4(7) . .
O6 C27 C26 117.5(6) . .
O5 C27 C26 118.0(6) . .
O11 C28 O10 122.9(7) . .
O11 C28 C29 118.1(7) . .
O10 C28 C29 118.9(7) . .
C34 C29 C30 120.3(7) . .
C34 C29 C28 120.9(7) . .
C30 C29 C28 118.8(7) . .
C31 C30 C29 121.8(8) . .
C31 C30 H30 119.1 . .
C29 C30 H30 119.1 . .
C30 C31 C32 118.1(9) . .
C30 C31 H31 121.0 . .
C32 C31 H31 121.0 . .
C33 C32 C31 120.6(8) . .
C33 C32 H32 119.7 . .
C31 C32 H32 119.7 . .
C32 C33 C34 121.0(8) . .
C32 C33 H33 119.5 . .
C34 C33 H33 119.5 . .
C29 C34 C33 118.3(7) . .
C29 C34 C35 123.1(7) . .
C33 C34 C35 118.3(7) . .
C36 C35 C40 116.9(7) . .
C36 C35 C34 120.4(7) . .
C40 C35 C34 122.3(6) . .
C37 C36 C35 121.8(9) . .
C37 C36 H36 119.1 . .
C35 C36 H36 119.1 . .
C36 C37 C38 120.8(8) . .
C36 C37 H37 119.6 . .
C38 C37 H37 119.6 . .
C39 C38 C37 117.5(9) . .
C39 C38 H38 121.3 . .
C37 C38 H38 121.3 . .
C38 C39 C40 123.1(9) . .
C38 C39 H39 118.4 . .
C40 C39 H39 118.4 . .
C39 C40 C35 119.7(7) . .
C39 C40 C41 119.5(7) . .
C35 C40 C41 120.7(7) . .
O8 C41 O9 121.3(6) . .
O8 C41 C40 121.8(7) . .
O9 C41 C40 116.9(6) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O6 2.013(5) 2_566
Co1 O6 2.013(5) .
Co1 O9 2.122(4) 2_566
Co1 O9 2.122(4) .
Co1 O10 2.156(4) 2_566
Co1 O10 2.156(4) .
Co2 O5 1.987(5) .
Co2 O7 1.992(5) .
Co2 O9 2.010(4) .
Co2 N1 2.072(6) 1_455
Co2 O10 2.204(5) 2_566
Co2 H7B 1.3978 .
Co3 N6 2.102(6) 2_577
Co3 N6 2.102(6) .
Co3 O2 2.134(5) .
Co3 O2 2.134(5) 2_577
Co3 O3 2.136(5) 2_577
Co3 O3 2.136(5) .
F1 C8 1.387(12) .
F2 C10 1.372(11) .
N1 C2 1.311(10) .
N1 C1 1.338(9) .
N1 Co2 2.072(6) 1_655
N2 C1 1.309(10) .
N2 N3 1.351(9) .
N3 C2 1.316(9) .
N3 C3 1.437(10) .
N4 C13 1.329(9) .
N4 N5 1.367(9) .
N4 C11 1.449(9) .
N5 C12 1.303(10) .
N6 C13 1.300(9) .
N6 C12 1.323(10) .
O1 C4 1.396(9) .
O1 H1 0.8200 .
O2 H2B 0.8500 .
O2 H2C 0.8500 .
O3 C14 1.248(9) .
O4 C14 1.240(9) .
O5 C27 1.254(8) .
O6 C27 1.252(8) .
O7 H7B 0.8499 .
O7 H7C 0.8500 .
O8 C41 1.223(9) .
O9 C41 1.283(8) .
O10 C28 1.257(9) .
O10 Co2 2.204(5) 2_566
O11 C28 1.257(9) .
O12 H12A 0.8501 .
O12 H12B 0.8500 .
C1 H1A 0.9300 .
C2 H2A 0.9300 .
C3 C4 1.516(10) .
C3 H3A 0.9700 .
C3 H3B 0.9700 .
C4 C5 1.513(10) .
C4 C11 1.543(10) .
C5 C10 1.370(12) .
C5 C6 1.382(11) .
C6 C7 1.344(13) .
C6 H6 0.9300 .
C7 C8 1.308(16) .
C7 H7A 0.9300 .
C8 C9 1.380(16) .
C9 C10 1.415(13) .
C9 H9 0.9300 .
C11 H11A 0.9700 .
C11 H11B 0.9700 .
C12 H12 0.9300 .
C13 H13 0.9300 .
C14 C15 1.496(10) .
C15 C16 1.385(10) .
C15 C20 1.400(10) .
C16 C17 1.355(11) .
C16 H16 0.9300 .
C17 C18 1.346(12) .
C17 H17 0.9300 .
C18 C19 1.399(12) .
C18 H18 0.9300 .
C19 C20 1.385(10) .
C19 H19 0.9300 .
C20 C21 1.480(10) .
C21 C22 1.388(10) .
C21 C26 1.400(9) .
C22 C23 1.361(12) .
C22 H22 0.9300 .
C23 C24 1.385(12) .
C23 H23 0.9300 .
C24 C25 1.367(10) .
C24 H24 0.9300 .
C25 C26 1.376(10) .
C25 H25 0.9300 .
C26 C27 1.494(10) .
C28 C29 1.486(10) .
C29 C34 1.366(10) .
C29 C30 1.390(11) .
C30 C31 1.371(12) .
C30 H30 0.9300 .
C31 C32 1.387(13) .
C31 H31 0.9300 .
C32 C33 1.372(12) .
C32 H32 0.9300 .
C33 C34 1.403(10) .
C33 H33 0.9300 .
C34 C35 1.491(11) .
C35 C36 1.381(10) .
C35 C40 1.424(10) .
C36 C37 1.357(12) .
C36 H36 0.9300 .
C37 C38 1.402(13) .
C37 H37 0.9300 .
C38 C39 1.354(11) .
C38 H38 0.9300 .
C39 C40 1.356(10) .
C39 H39 0.9300 .
C40 C41 1.490(9) .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1 H1 O4 0.82 1.93 2.732(8) 166.2 1_655
O2 H2B N6 0.85 2.48 2.951(8) 115.5 2_577
O2 H2C O4 0.85 1.84 2.676(8) 168.6 .
O7 H7B N1 0.85 2.18 3.003(8) 163.9 1_455
O7 H7C O8 0.85 1.85 2.677(7) 162.7 2_466
O12 H12A O2 0.85 2.09 2.883(10) 155.6 1_654
O12 H12B O11 0.85 2.11 2.905(11) 156.2 2_666
