#------------------------------------------------------------------------------
#$Date: 2016-03-26 02:05:03 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180122 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/20/7102095.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_7102095
loop_
_publ_author_name
'Ferguson, Alan'
'Parkin, Andrew'
'Sanchez-Benitez, Javier'
'Kamenev, Konstantin'
'Wernsdorfer, Wolfgang'
'Murrie, Mark'
_publ_section_title
;
 A mixed-valence Co7 single-molecule magnet with C3 symmetry.
;
_journal_issue                   33
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              3473
_journal_page_last               3475
_journal_paper_doi               10.1039/b706238a
_journal_year                    2007
_chemical_formula_moiety         'C33 H105 Co7 N11 O49.5'
_chemical_formula_sum            'C33 H105 Co7 N11 O49.5'
_chemical_formula_weight         1852.8
_space_group_IT_number           147
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-P 3'
_symmetry_space_group_name_H-M   'P -3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             07-02-06
_audit_creation_method           CRYSTALS_ver_12.83
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   19.3410(3)
_cell_length_b                   19.3410(3)
_cell_length_c                   11.5145(4)
_cell_measurement_reflns_used    8235
_cell_measurement_temperature    100
_cell_measurement_theta_max      27
_cell_measurement_theta_min      3
_cell_volume                     3730.21(15)
_computing_cell_refinement       SAINT
_computing_data_collection       'APEX II (Bruker ,2004)'
_computing_data_reduction        'SAINT (Bruker ,2004)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEXII CCD diffractometer'
_diffrn_measurement_method       'φ & ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.000
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5120
_diffrn_reflns_theta_full        26.440
_diffrn_reflns_theta_max         26.440
_diffrn_reflns_theta_min         1.216
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.627
_exptl_absorpt_correction_T_max  0.85
_exptl_absorpt_correction_T_min  0.65
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2004)'
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.66
_exptl_crystal_description       rod
_exptl_crystal_F_000             1562.000
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.85
_refine_diff_density_min         -0.65
_refine_ls_extinction_coef       11(3)
_refine_ls_extinction_method     'Larson (1970), Equation 22'
_refine_ls_goodness_of_fit_ref   0.9203
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     242
_refine_ls_number_reflns         5120
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0526
_refine_ls_R_factor_gt           0.0343
_refine_ls_shift/su_max          0.002016
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
Method= Modified Sheldrick
w=1/[σ²(F²) + ( 0.03P)² + 4.08P]
,where P=(max(Fo²,0) + 2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0976
_refine_ls_wR_factor_gt          0.0779
_refine_ls_wR_factor_ref         0.0976
_reflns_limit_h_max              12
_reflns_limit_h_min              -24
_reflns_limit_k_max              24
_reflns_limit_k_min              0
_reflns_limit_l_max              14
_reflns_limit_l_min              0
_reflns_number_gt                3411
_reflns_number_total             5120
_reflns_threshold_expression     I>2.0σ(I)
_cod_data_source_file            b706238a.txt
_cod_data_source_block           Co7cluster
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Trigonal' changed to 'trigonal' 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      'P -3 '
_cod_database_code               7102095
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
-y,x-y,z
y,-x+y,-z
-x+y,-x,z
x-y,x,-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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_disorder_assembly
Co1 Co 0.6667 0.3333 0.86181(5) 0.0122 1.0000 Uani S T .
Co2 Co 0.53705(2) 0.37226(2) 0.86137(3) 0.0139 1.0000 Uani . . .
O3 O 0.62736(11) 0.39923(11) 0.95729(15) 0.0143 1.0000 Uani . . .
Co5 Co 0.48604(2) 0.19503(2) 0.86529(3) 0.0160 1.0000 Uani . . .
O6 O 0.56412(11) 0.30848(11) 0.76674(15) 0.0152 1.0000 Uani . . .
C7 C 0.55040(17) 0.31831(17) 0.6472(2) 0.0182 1.0000 Uani . . .
C8 C 0.51820(18) 0.37674(18) 0.6393(2) 0.0201 1.0000 Uani . . .
N9 N 0.46260(14) 0.35775(14) 0.7402(2) 0.0180 1.0000 Uani . . .
C11 C 0.58381(18) 0.46182(18) 0.6633(2) 0.0209 1.0000 Uani . . .
O12 O 0.60561(12) 0.46699(11) 0.78198(15) 0.0166 1.0000 Uani . . .
C13 C 0.4783(2) 0.36892(19) 0.5229(3) 0.0262 1.0000 Uani . . .
O14 O 0.44412(17) 0.41784(16) 0.5162(2) 0.0405 1.0000 Uani . . .
O15 O 0.47067(12) 0.27745(12) 0.94334(15) 0.0175 1.0000 Uani . . .
C16 C 0.46083(17) 0.29329(17) 1.0612(2) 0.0167 1.0000 Uani . . .
C17 C 0.51902(17) 0.38220(17) 1.0828(2) 0.0180 1.0000 Uani . . .
C18 C 0.60560(17) 0.39893(17) 1.0773(2) 0.0179 1.0000 Uani . . .
N19 N 0.50906(14) 0.42276(14) 0.97965(18) 0.0181 1.0000 Uani . . .
C20 C 0.49985(18) 0.41091(19) 1.1968(2) 0.0230 1.0000 Uani . . .
O21 O 0.55042(14) 0.49414(13) 1.21244(18) 0.0283 1.0000 Uani . . .
O22 O 0.42985(12) 0.09270(12) 0.97141(18) 0.0228 1.0000 Uani . . .
N23 N 0.36560(17) 0.06881(17) 1.0301(2) 0.0311 1.0000 Uani . . .
O24 O 0.33611(15) 0.00194(14) 1.0768(2) 0.0384 1.0000 Uani . . .
O25 O 0.33611(18) 0.11158(16) 1.0396(3) 0.0599 1.0000 Uani . . .
O26 O 0.39093(13) 0.16411(14) 0.74981(18) 0.0282 1.0000 Uani . . .
N27 N 0.6667 0.3333 1.3575(4) 0.0288 1.0000 Uani S T .
O28 O 0.72468(14) 0.40309(15) 1.3560(2) 0.0367 1.0000 Uani . . .
O29 O 0.67084(19) 0.51156(18) 1.3517(3) 0.0668 1.0000 Uani . . .
C30 C 0.7392(3) 0.5885(3) 1.3603(4) 0.0726 1.0000 Uani . . .
H71 H 0.6012 0.3401 0.6019 0.0203 1.0000 Uiso R . .
H72 H 0.5101 0.2654 0.6142 0.0203 1.0000 Uiso R . .
H111 H 0.6310 0.4751 0.6130 0.0196 1.0000 Uiso R . .
H112 H 0.5643 0.4999 0.6468 0.0196 1.0000 Uiso R . .
H131 H 0.5193 0.3839 0.4604 0.0336 1.0000 Uiso R . .
H132 H 0.4349 0.3123 0.5116 0.0336 1.0000 Uiso R . .
H161 H 0.4725 0.2595 1.1144 0.0201 1.0000 Uiso R . .
H162 H 0.4050 0.2820 1.0745 0.0201 1.0000 Uiso R . .
H181 H 0.6419 0.4517 1.1144 0.0184 1.0000 Uiso R . .
H182 H 0.6098 0.3559 1.1194 0.0184 1.0000 Uiso R . .
H201 H 0.5071 0.3822 1.2638 0.0269 1.0000 Uiso R . .
H202 H 0.4431 0.3986 1.1942 0.0269 1.0000 Uiso R . .
H91 H 0.4419 0.3957 0.7469 0.0222 1.0000 Uiso R . .
H92 H 0.4167 0.3018 0.7372 0.0222 1.0000 Uiso R . .
H191 H 0.5463 0.4818 0.9822 0.0219 1.0000 Uiso R . .
H192 H 0.4529 0.4116 0.9711 0.0219 1.0000 Uiso R . .
H301 H 0.7222 0.6295 1.3594 0.0796 1.0000 Uiso R . .
H302 H 0.7681 0.5929 1.4344 0.0796 1.0000 Uiso R . .
H303 H 0.7754 0.5975 1.2930 0.0796 1.0000 Uiso R . .
H16 H 0.5821 0.4974 1.2569 0.0500 1.0000 Uiso R . .
H38 H 0.6859 0.4795 1.3603 0.0800 1.0000 Uiso R . .
H261 H 0.3856 0.1206 0.6971 0.0330 1.0000 Uiso R . .
H262 H 0.3404 0.1450 0.7949 0.0330 1.0000 Uiso R . .
H141 H 0.4749 0.4721 0.4806 0.0548 0.5000 Uiso R . 1
H142 H 0.3891 0.3986 0.5470 0.0548 0.5000 Uiso R . 2
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Co 0.3494 0.9721 12.2841 4.2791 7.3409 0.2784 4.0034 13.5359 2.3488 71.1692
1.0118 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O6 5_665 Co1 O6 3_655 95.32(7) yes
O6 5_665 Co1 O3 3_655 173.01(7) yes
O6 3_655 Co1 O3 3_655 79.90(7) yes
O6 5_665 Co1 O3 5_665 79.88(7) yes
O6 3_655 Co1 O3 5_665 90.32(7) yes
O3 3_655 Co1 O3 5_665 94.96(7) yes
O6 5_665 Co1 Co2 3_655 135.11(5) yes
O6 3_655 Co1 Co2 3_655 39.95(5) yes
O3 3_655 Co1 Co2 3_655 39.96(5) yes
O3 5_665 Co1 Co2 3_655 93.86(5) yes
O6 5_665 Co1 Co2 5_665 39.94(5) yes
O6 3_655 Co1 Co2 5_665 93.24(5) yes
O3 3_655 Co1 Co2 5_665 134.67(5) yes
O3 5_665 Co1 Co2 5_665 39.94(5) yes
Co2 3_655 Co1 Co2 5_665 120.035 yes
O6 5_665 Co1 Co5 3_655 87.31(5) yes
O6 3_655 Co1 Co5 3_655 45.27(5) yes
O3 3_655 Co1 Co5 3_655 85.70(5) yes
O3 5_665 Co1 Co5 3_655 45.06(5) yes
Co2 3_655 Co1 Co5 3_655 59.820(10) yes
O6 5_665 Co1 Co2 . 93.18(5) yes
O6 3_655 Co1 Co2 . 135.06(5) yes
O3 3_655 Co1 Co2 . 93.80(5) yes
O3 5_665 Co1 Co2 . 134.61(5) yes
Co2 3_655 Co1 Co2 . 119.991 yes
O6 5_665 Co1 O3 . 90.25(7) yes
O6 3_655 Co1 O3 . 172.94(7) yes
O3 3_655 Co1 O3 . 94.92(7) yes
O3 5_665 Co1 O3 . 94.92(7) yes
Co2 3_655 Co1 O3 . 134.64(5) yes
O6 5_665 Co1 O6 . 95.28(7) yes
O6 3_655 Co1 O6 . 95.31(7) yes
O3 3_655 Co1 O6 . 90.27(7) yes
O3 5_665 Co1 O6 . 172.91(7) yes
Co2 3_655 Co1 O6 . 93.22(5) yes
Co2 5_665 Co1 Co5 3_655 60.224(10) yes
Co2 5_665 Co1 Co2 . 119.972 yes
Co5 3_655 Co1 Co2 . 179.34(2) yes
Co2 5_665 Co1 O3 . 93.81(5) yes
Co5 3_655 Co1 O3 . 139.67(5) yes
Co2 . Co1 O3 . 39.92(5) yes
Co2 5_665 Co1 O6 . 135.05(5) yes
Co5 3_655 Co1 O6 . 140.48(5) yes
Co2 . Co1 O6 . 39.92(5) yes
O3 . Co1 O6 . 79.83(7) yes
Co1 5_665 Co2 Co1 3_655 0.036 yes
Co1 5_665 Co2 Co1 . 0.008 yes
Co1 3_655 Co2 Co1 . 0.028 yes
Co1 5_665 Co2 Co5 5_665 63.279(10) yes
Co1 3_655 Co2 Co5 5_665 63.243(10) yes
Co1 . Co2 Co5 5_665 63.271(10) yes
Co1 5_665 Co2 O3 . 44.84(5) yes
Co1 3_655 Co2 O3 . 44.82(5) yes
Co1 . Co2 O3 . 44.83(5) yes
Co5 5_665 Co2 O3 . 46.60(6) yes
Co1 5_665 Co2 Co5 . 63.482(10) yes
Co1 3_655 Co2 Co5 . 63.518(10) yes
Co1 . Co2 Co5 . 63.490(10) yes
Co5 5_665 Co2 Co5 . 126.733(17) yes
O3 . Co2 Co5 . 92.08(6) yes
Co1 5_665 Co2 O6 . 45.04(6) yes
Co1 3_655 Co2 O6 . 45.06(6) yes
Co1 . Co2 O6 . 45.04(6) yes
Co5 5_665 Co2 O6 . 93.48(6) yes
O3 . Co2 O6 . 89.87(8) yes
Co1 5_665 Co2 C8 . 99.31(7) yes
Co1 3_655 Co2 C8 . 99.31(7) yes
Co1 . Co2 C8 . 99.31(7) yes
Co5 5_665 Co2 C8 . 95.29(7) yes
O3 . Co2 C8 . 133.47(9) yes
Co1 5_665 Co2 N9 . 129.26(7) yes
Co1 3_655 Co2 N9 . 129.27(7) yes
Co1 . Co2 N9 . 129.26(7) yes
Co5 5_665 Co2 N9 . 122.56(7) yes
O3 . Co2 N9 . 167.92(9) yes
Co1 5_665 Co2 O12 . 88.54(6) yes
Co1 3_655 Co2 O12 . 88.51(6) yes
Co1 . Co2 O12 . 88.53(6) yes
Co5 5_665 Co2 O12 . 38.34(6) yes
O3 . Co2 O12 . 84.93(8) yes
Co1 5_665 Co2 O15 . 90.18(6) yes
Co1 3_655 Co2 O15 . 90.21(6) yes
Co1 . Co2 O15 . 90.19(6) yes
Co5 5_665 Co2 O15 . 140.11(6) yes
O3 . Co2 O15 . 93.53(8) yes
Co1 5_665 Co2 C17 . 100.36(6) yes
Co1 3_655 Co2 C17 . 100.36(6) yes
Co1 . Co2 C17 . 100.36(6) yes
Co5 5_665 Co2 C17 . 92.58(6) yes
O3 . Co2 C17 . 63.18(8) yes
Co1 5_665 Co2 N19 . 128.60(7) yes
Co1 3_655 Co2 N19 . 128.59(7) yes
Co1 . Co2 N19 . 128.60(7) yes
Co5 5_665 Co2 N19 . 89.46(7) yes
O3 . Co2 N19 . 84.37(9) yes
Co5 . Co2 O6 . 47.27(6) yes
Co5 . Co2 C8 . 94.60(7) yes
O6 . Co2 C8 . 63.00(8) yes
Co5 . Co2 N9 . 92.79(7) yes
O6 . Co2 N9 . 85.34(9) yes
C8 . Co2 N9 . 34.99(9) yes
Co5 . Co2 O12 . 140.94(6) yes
O6 . Co2 O12 . 93.72(8) yes
C8 . Co2 O12 . 61.90(9) yes
N9 . Co2 O12 . 84.32(9) yes
Co5 . Co2 O15 . 38.75(6) yes
O6 . Co2 O15 . 86.02(8) yes
C8 . Co2 O15 . 119.23(9) yes
N9 . Co2 O15 . 97.19(9) yes
O12 . Co2 O15 . 178.43(8) yes
Co5 . Co2 C17 . 95.09(6) yes
O6 . Co2 C17 . 134.51(8) yes
C8 . Co2 C17 . 160.30(9) yes
N9 . Co2 C17 . 127.27(9) yes
O12 . Co2 C17 . 117.52(9) yes
Co5 . Co2 N19 . 123.31(7) yes
O6 . Co2 N19 . 168.90(9) yes
C8 . Co2 N19 . 127.41(9) yes
N9 . Co2 N19 . 102.09(10) yes
O12 . Co2 N19 . 95.21(9) yes
O15 . Co2 C17 . 61.84(8) yes
O15 . Co2 N19 . 84.88(9) yes
C17 . Co2 N19 . 34.53(9) yes
Co5 5_665 O3 Co1 . 93.68(7) yes
Co5 5_665 O3 Co1 5_665 93.69(7) yes
Co1 . O3 Co1 5_665 0.039 yes
Co5 5_665 O3 Co1 3_655 93.65(7) yes
Co1 . O3 Co1 3_655 0.032 yes
Co1 5_665 O3 Co1 3_655 0.053 yes
Co5 5_665 O3 Co2 . 95.31(7) yes
Co1 . O3 Co2 . 95.24(8) yes
Co1 5_665 O3 Co2 . 95.21(8) yes
Co1 3_655 O3 Co2 . 95.24(8) yes
Co5 5_665 O3 C18 . 121.02(16) yes
Co1 . O3 C18 . 133.96(16) yes
Co1 5_665 O3 C18 . 133.97(16) yes
Co1 3_655 O3 C18 . 133.99(16) yes
Co2 . O3 C18 . 109.16(16) yes
O3 3_655 Co5 O12 3_655 74.06(7) yes
O3 3_655 Co5 Co2 . 88.18(5) yes
O12 3_655 Co5 Co2 . 129.08(6) yes
O3 3_655 Co5 Co2 3_655 38.10(5) yes
O12 3_655 Co5 Co2 3_655 35.98(5) yes
Co2 . Co5 Co2 3_655 113.223(17) yes
O3 3_655 Co5 O6 . 82.77(7) yes
O12 3_655 Co5 O6 . 91.37(7) yes
Co2 . Co5 O6 . 38.42(5) yes
Co2 3_655 Co5 O6 . 87.17(5) yes
O3 3_655 Co5 O15 . 94.66(8) yes
O12 3_655 Co5 O15 . 163.50(8) yes
Co2 . Co5 O15 . 36.59(6) yes
Co2 3_655 Co5 O15 . 131.86(6) yes
O6 . Co5 O15 . 75.01(7) yes
O3 3_655 Co5 O22 . 88.06(7) yes
O12 3_655 Co5 O22 . 85.79(8) yes
Co2 . Co5 O22 . 141.96(6) yes
Co2 3_655 Co5 O22 . 85.41(6) yes
O6 . Co5 O22 . 170.82(7) yes
O3 3_655 Co5 O26 . 168.72(8) yes
O12 3_655 Co5 O26 . 96.55(8) yes
Co2 . Co5 O26 . 93.20(7) yes
Co2 3_655 Co5 O26 . 132.35(6) yes
O6 . Co5 O26 . 91.36(8) yes
O15 . Co5 O22 . 106.19(8) yes
O15 . Co5 O26 . 93.10(9) yes
O22 . Co5 O26 . 97.63(8) yes
Co5 . O6 Co1 . 93.25(7) yes
Co5 . O6 Co1 3_655 93.29(7) yes
Co1 . O6 Co1 3_655 0.051 yes
Co5 . O6 Co1 5_665 93.25(7) yes
Co1 . O6 Co1 5_665 0.029 yes
Co1 3_655 O6 Co1 5_665 0.043 yes
Co5 . O6 Co2 . 94.31(7) yes
Co1 . O6 Co2 . 95.04(8) yes
Co1 3_655 O6 Co2 . 95.00(8) yes
Co1 5_665 O6 Co2 . 95.02(8) yes
Co5 . O6 C7 . 122.35(16) yes
Co1 . O6 C7 . 133.38(16) yes
Co1 3_655 O6 C7 . 133.38(16) yes
Co1 5_665 O6 C7 . 133.40(16) yes
Co2 . O6 C7 . 109.56(16) yes
O6 . C7 C8 . 108.8(2) yes
O6 . C7 H71 . 110.4 no
C8 . C7 H71 . 109.4 no
O6 . C7 H72 . 109.3 no
C8 . C7 H72 . 109.5 no
H71 . C7 H72 . 109.5 no
C7 . C8 Co2 . 78.62(14) yes
C7 . C8 N9 . 106.2(2) yes
Co2 . C8 N9 . 47.34(11) yes
C7 . C8 C11 . 111.0(2) yes
Co2 . C8 C11 . 78.54(15) yes
N9 . C8 C11 . 103.5(2) yes
C7 . C8 C13 . 110.5(2) yes
Co2 . C8 C13 . 160.5(2) yes
N9 . C8 C13 . 113.2(2) yes
C11 . C8 C13 . 112.1(2) yes
C8 . N9 Co2 . 97.67(16) yes
C8 . N9 H91 . 112.4 no
Co2 . N9 H91 . 112.6 no
C8 . N9 H92 . 112.2 no
Co2 . N9 H92 . 112.2 no
H91 . N9 H92 . 109.5 no
C8 . C11 O12 . 108.0(2) yes
C8 . C11 H111 . 109.5 no
O12 . C11 H111 . 109.8 no
C8 . C11 H112 . 110.1 no
O12 . C11 H112 . 109.9 no
H111 . C11 H112 . 109.5 no
C11 . O12 Co5 5_665 134.00(18) yes
C11 . O12 Co2 . 111.12(16) yes
Co5 5_665 O12 Co2 . 105.68(8) yes
C8 . C13 O14 . 111.7(3) yes
C8 . C13 H131 . 108.4 no
O14 . C13 H131 . 109.8 no
C8 . C13 H132 . 109.3 no
O14 . C13 H132 . 108.2 no
H131 . C13 H132 . 109.5 no
C13 . O14 H141 . 119.9 no
C13 . O14 H142 . 120.1 no
H141 . O14 H142 . 120.0 no
Co5 . O15 Co2 . 104.65(9) yes
Co5 . O15 C16 . 134.12(17) yes
Co2 . O15 C16 . 111.55(16) yes
O15 . C16 C17 . 107.1(2) yes
O15 . C16 H161 . 110.2 no
C17 . C16 H161 . 110.7 no
O15 . C16 H162 . 110.2 no
C17 . C16 H162 . 109.1 no
H161 . C16 H162 . 109.5 no
C16 . C17 Co2 . 78.89(14) yes
C16 . C17 C18 . 109.9(2) yes
Co2 . C17 C18 . 78.62(14) yes
C16 . C17 N19 . 104.2(2) yes
Co2 . C17 N19 . 46.52(11) yes
C18 . C17 N19 . 105.7(2) yes
C16 . C17 C20 . 111.6(2) yes
Co2 . C17 C20 . 158.4(2) yes
C18 . C17 C20 . 113.1(2) yes
N19 . C17 C20 . 111.9(2) yes
C17 . C18 O3 . 108.9(2) yes
C17 . C18 H181 . 109.4 no
O3 . C18 H181 . 110.5 no
C17 . C18 H182 . 109.7 no
O3 . C18 H182 . 108.8 no
H181 . C18 H182 . 109.5 no
C17 . N19 Co2 . 98.95(16) yes
C17 . N19 H191 . 111.7 no
Co2 . N19 H191 . 112.3 no
C17 . N19 H192 . 112.2 no
Co2 . N19 H192 . 112.0 no
H191 . N19 H192 . 109.5 no
C17 . C20 O21 . 111.3(2) yes
C17 . C20 H201 . 109.3 no
O21 . C20 H201 . 108.9 no
C17 . C20 H202 . 108.7 no
O21 . C20 H202 . 109.1 no
H201 . C20 H202 . 109.5 no
C20 . O21 H16 . 104.2 no
Co5 . O22 N23 . 126.62(18) yes
O22 . N23 O24 . 117.4(3) yes
O22 . N23 O25 . 120.0(3) yes
O24 . N23 O25 . 122.6(3) yes
Co5 . O26 H261 . 109.3 no
Co5 . O26 H262 . 109.4 no
H261 . O26 H262 . 109.5 no
O28 3_655 N27 O28 5_665 119.982(11) yes
O28 3_655 N27 O28 . 119.982(11) yes
O28 5_665 N27 O28 . 119.982(11) yes
C30 . O29 H38 . 106.9 no
O29 . C30 H301 . 109.2 no
O29 . C30 H302 . 109.7 no
H301 . C30 H302 . 109.5 no
O29 . C30 H303 . 109.5 no
H301 . C30 H303 . 109.5 no
H302 . C30 H303 . 109.5 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Co1 O6 5_665 2.1002(18) yes
Co1 O6 3_655 2.0990(18) yes
Co1 O3 3_655 2.0924(18) yes
Co1 O3 5_665 2.0922(18) yes
Co1 Co2 3_655 2.9552(4) yes
Co1 Co2 5_665 2.9558(4) yes
Co1 Co5 3_655 3.1639(4) yes
Co1 Co2 . 2.9571(4) yes
Co1 O3 . 2.0937(18) yes
Co1 O6 . 2.1006(18) yes
Co2 Co5 5_665 3.0755(5) yes
Co2 O3 . 1.9057(19) yes
Co2 Co5 . 3.0566(5) yes
Co2 O6 . 1.9048(18) yes
Co2 C8 . 2.590(3) yes
Co2 N9 . 1.922(2) yes
Co2 O12 . 1.8765(19) yes
Co2 O15 . 1.883(2) yes
Co2 C17 . 2.594(3) yes
Co2 N19 . 1.905(2) yes
O3 Co5 5_665 2.2440(19) yes
O3 C18 . 1.444(3) yes
Co5 O12 3_655 1.9817(19) yes
Co5 O6 . 2.2515(19) yes
Co5 O15 . 1.9777(19) yes
Co5 O22 . 2.107(2) yes
Co5 O26 . 2.100(2) yes
O6 C7 . 1.433(3) yes
C7 C8 . 1.542(4) yes
C7 H71 . 1.000 no
C7 H72 . 1.000 no
C8 N9 . 1.499(3) yes
C8 C11 . 1.519(4) yes
C8 C13 . 1.517(4) yes
N9 H91 . 1.000 no
N9 H92 . 1.000 no
C11 O12 . 1.419(3) yes
C11 H111 . 1.000 no
C11 H112 . 1.000 no
C13 O14 . 1.401(4) yes
C13 H131 . 1.000 no
C13 H132 . 1.000 no
O14 H141 . 1.000 no
O14 H142 . 1.000 no
O15 C16 . 1.424(3) yes
C16 C17 . 1.533(4) yes
C16 H161 . 1.000 no
C16 H162 . 1.000 no
C17 C18 . 1.540(4) yes
C17 N19 . 1.488(3) yes
C17 C20 . 1.541(4) yes
C18 H181 . 1.000 no
C18 H182 . 1.000 no
N19 H191 . 1.000 no
N19 H192 . 1.000 no
C20 O21 . 1.416(4) yes
C20 H201 . 1.000 no
C20 H202 . 1.000 no
O21 H16 . 0.776 no
O22 N23 . 1.281(3) yes
N23 O24 . 1.245(3) yes
N23 O25 . 1.222(4) yes
O26 H261 . 1.000 no
O26 H262 . 1.000 no
N27 O28 3_655 1.251(2) yes
N27 O28 5_665 1.251(2) yes
N27 O28 . 1.251(2) yes
O29 C30 . 1.415(6) yes
O29 H38 . 0.812 no
C30 H301 . 1.000 no
C30 H302 . 1.000 no
C30 H303 . 1.000 no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
N9 H91 O21 2_667 155 1.00 2.11 3.048(2) yes
N19 H191 O22 5_665 145 1.00 2.04 2.916(2) yes
N19 H192 O24 6_557 151 1.00 2.09 3.001(2) yes
O21 H16 O29 . 173 0.78 1.93 2.706(2) yes
O29 H38 O28 . 172 0.81 1.96 2.770(2) yes
O14 H141 O14 2_666 153 1.00 1.91 2.836(2) yes
