#------------------------------------------------------------------------------
#$Date: 2016-03-26 14:59:58 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180283 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/69/7116917.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_7116917
loop_
_publ_author_name
'Pierangelo Gobbo'
'Tommaso Romagnoli'
'Stephanie M. Barbon'
'Jacquelyn T. Price'
'Jennifer Keir'
'Joe B. Gilroy'
'Mark S. Workentin'
_publ_section_title
;
 Expanding the scope of strained-alkyne chemistry: a
 protection-deprotection strategy via the formation of a
 dicobalt-hexacarbonyl complex
;
_journal_name_full               Chem.Commun.
_journal_page_first              6647
_journal_paper_doi               10.1039/C5cc01522G
_journal_volume                  51
_journal_year                    2015
_chemical_formula_sum            'C16 H14 Co2 O7'
_chemical_formula_weight         436.13
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/6
_audit_update_record
;
2015-02-18 deposited with the CCDC.
2015-03-12 downloaded from the CCDC.
;
_cell_angle_alpha                110.879(17)
_cell_angle_beta                 96.205(8)
_cell_angle_gamma                98.023(9)
_cell_formula_units_Z            4
_cell_length_a                   9.074(3)
_cell_length_b                   12.983(6)
_cell_length_c                   16.699(5)
_cell_measurement_reflns_used    9902
_cell_measurement_temperature    110
_cell_measurement_theta_max      28.78
_cell_measurement_theta_min      2.45
_cell_volume                     1793.4(12)
_computing_cell_refinement       SAINT
_computing_data_collection       Apex2
_computing_data_reduction        SAINT
_computing_molecular_graphics    NRCVAX
_computing_publication_material  cif2tables.py
_computing_structure_refinement  SHELXL-2014
_computing_structure_solution    SIR92
_diffrn_ambient_temperature      110
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            'Bruker Apex2'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker Kappa Axis Apex2'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0258
_diffrn_reflns_av_unetI/netI     0.0310
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            25939
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.831
_diffrn_reflns_theta_min         2.844
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    1.883
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.6182
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.615
_exptl_crystal_description       block
_exptl_crystal_F_000             880
_exptl_crystal_size_max          0.416
_exptl_crystal_size_mid          0.096
_exptl_crystal_size_min          0.091
_refine_diff_density_max         0.562
_refine_diff_density_min         -0.530
_refine_diff_density_rms         0.076
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     451
_refine_ls_number_reflns         9214
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0360
_refine_ls_R_factor_gt           0.0285
_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)+(0.0338P)²+0.4579P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0668
_refine_ls_wR_factor_ref         0.0701
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7879
_reflns_number_total             9214
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5cc01522g2.cif
_cod_data_source_block           exo-2
_cod_original_cell_volume        1793.4(11)
_cod_database_code               7116917
#BEGIN Tags that were not found in dictionaries:
_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   0.508
_shelx_estimated_absorpt_t_max   0.847
_shelxl_version_number           2014/6
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.77587(2) 0.71542(2) 0.62994(2) 0.01948(6) Uani 1 1 d . . . . .
Co2 Co 0.95939(3) 0.78735(2) 0.55537(2) 0.02221(6) Uani 1 1 d . . . . .
C1 C 0.70181(18) 0.57716(15) 0.54555(11) 0.0225(3) Uani 1 1 d . . . . .
O1 O 0.66664(15) 0.48896(11) 0.49509(8) 0.0332(3) Uani 1 1 d . . . . .
C2 C 0.6467(2) 0.80939(18) 0.62837(13) 0.0356(5) Uani 1 1 d . . . . .
O2 O 0.57050(18) 0.87221(15) 0.62968(12) 0.0582(5) Uani 1 1 d . . . . .
C3 C 0.7378(2) 0.68297(18) 0.72185(12) 0.0339(5) Uani 1 1 d . . . . .
O3 O 0.7190(2) 0.65963(16) 0.77997(10) 0.0581(5) Uani 1 1 d . . . . .
C4 C 0.9044(3) 0.91960(18) 0.56171(14) 0.0440(6) Uani 1 1 d . . . . .
O4 O 0.8713(3) 1.00330(15) 0.57002(14) 0.0758(7) Uani 1 1 d . . . . .
C5 C 0.87566(19) 0.68824(16) 0.44709(11) 0.0248(4) Uani 1 1 d . . . . .
O5 O 0.82105(16) 0.62729(12) 0.37912(8) 0.0347(3) Uani 1 1 d . . . . .
C6 C 1.1493(2) 0.8057(2) 0.53580(13) 0.0432(6) Uani 1 1 d . . . . .
O6 O 1.26932(17) 0.8112(2) 0.52092(11) 0.0693(6) Uani 1 1 d . . . . .
O7 O 1.58091(17) 0.92030(12) 0.96869(10) 0.0467(4) Uani 0.5 1 d . . P A 1
H7 H 1.5363 0.9751 0.9821 0.070 Uiso 0.5 1 d R U P A 1
O7' O 1.58091(17) 0.92030(12) 0.96869(10) 0.0467(4) Uani 0.5 1 d . . P A 2
H7' H 1.6740 0.9201 0.9738 0.070 Uiso 0.5 1 d R U P A 2
C7 C 0.99163(17) 0.71058(14) 0.63727(10) 0.0171(3) Uani 1 1 d . . . . .
C8 C 0.97580(17) 0.81531(14) 0.68073(10) 0.0177(3) Uani 1 1 d . . . . .
C9 C 1.03816(18) 0.91750(13) 0.76089(11) 0.0199(3) Uani 1 1 d . . . . .
H9A H 0.9898 0.9108 0.8097 0.024 Uiso 1 1 calc R U . . .
H9B H 1.0128 0.9843 0.7512 0.024 Uiso 1 1 calc R U . . .
C10 C 1.21056(17) 0.93447(13) 0.78608(11) 0.0199(3) Uani 1 1 d . . . . .
H10A H 1.2570 0.9205 0.7331 0.024 Uiso 1 1 calc R U . . .
H10B H 1.2504 1.0134 0.8258 0.024 Uiso 1 1 calc R U . . .
C11 C 1.25454(17) 0.85736(13) 0.82984(10) 0.0170(3) Uani 1 1 d . . . . .
H11 H 1.2146 0.8698 0.8854 0.020 Uiso 1 1 calc R U . . .
C12 C 1.26678(17) 0.73631(13) 0.78205(10) 0.0175(3) Uani 1 1 d . . . . .
H12 H 1.2327 0.6853 0.8121 0.021 Uiso 1 1 calc R U . . .
C13 C 1.24847(18) 0.67831(14) 0.68497(10) 0.0218(3) Uani 1 1 d . . . . .
H13A H 1.3101 0.6190 0.6714 0.026 Uiso 1 1 calc R U . . .
H13B H 1.2877 0.7334 0.6603 0.026 Uiso 1 1 calc R U . . .
C14 C 1.08358(19) 0.62506(14) 0.64108(11) 0.0221(3) Uani 1 1 d . . . . .
H14A H 1.0819 0.5715 0.5812 0.026 Uiso 1 1 calc R U . . .
H14B H 1.0375 0.5823 0.6737 0.026 Uiso 1 1 calc R U . . .
C15 C 1.40650(17) 0.82309(14) 0.83155(10) 0.0189(3) Uani 1 1 d . . . . .
H15 H 1.4725 0.8470 0.7946 0.023 Uiso 1 1 calc R U . . .
C16 C 1.48885(19) 0.81625(15) 0.91162(11) 0.0241(4) Uani 1 1 d . . . . .
H16A H 1.4143 0.7912 0.9432 0.029 Uiso 1 1 calc R U . A 1
H16B H 1.5532 0.7591 0.8942 0.029 Uiso 1 1 calc R U . A 1
Co1A Co 0.42625(2) 0.31311(2) 0.81881(2) 0.01806(6) Uani 1 1 d . . . . .
Co2A Co 0.58951(3) 0.26331(2) 0.70793(2) 0.02141(6) Uani 1 1 d . . . . .
C3A C 0.2581(2) 0.21326(16) 0.75390(13) 0.0300(4) Uani 1 1 d . . . . .
C2A C 0.3989(2) 0.33710(17) 0.92781(13) 0.0301(4) Uani 1 1 d . . . . .
C1A C 0.3998(2) 0.44822(16) 0.81688(13) 0.0318(4) Uani 1 1 d . . . . .
C6A C 0.5569(2) 0.37084(19) 0.66704(13) 0.0348(4) Uani 1 1 d . . . . .
C4A C 0.4772(3) 0.1349(2) 0.62417(13) 0.0438(5) Uani 1 1 d . . . . .
C5A C 0.7753(2) 0.2560(2) 0.68394(13) 0.0385(5) Uani 1 1 d . . . . .
C7A C 0.58063(16) 0.21795(13) 0.80845(10) 0.0157(3) Uani 1 1 d . . . . .
C8A C 0.64653(18) 0.32562(14) 0.83564(10) 0.0189(3) Uani 1 1 d . . . . .
C9A C 0.7790(2) 0.40870(15) 0.89667(12) 0.0282(4) Uani 1 1 d . . . . .
H25A H 0.7511 0.4414 0.9550 0.034 Uiso 1 1 calc R U . . .
H25B H 0.8048 0.4705 0.8760 0.034 Uiso 1 1 calc R U . . .
C10A C 0.91853(19) 0.35513(15) 0.90413(12) 0.0264(4) Uani 1 1 d . . . . .
H26A H 0.9311 0.3072 0.8451 0.032 Uiso 1 1 calc R U . . .
H26B H 1.0093 0.4155 0.9293 0.032 Uiso 1 1 calc R U . . .
C11A C 0.90920(18) 0.28565(15) 0.95895(11) 0.0233(4) Uani 1 1 d . . . . .
H27 H 0.9009 0.3293 1.0206 0.028 Uiso 1 1 calc R U . . .
C12A C 0.83443(18) 0.16255(15) 0.92654(11) 0.0216(3) Uani 1 1 d . . . . .
H28 H 0.7869 0.1417 0.9713 0.026 Uiso 1 1 calc R U . . .
C13A C 0.75476(17) 0.09441(14) 0.83506(11) 0.0201(3) Uani 1 1 d . . . . .
H29A H 0.7554 0.0140 0.8224 0.024 Uiso 1 1 calc R U . . .
H29B H 0.8104 0.1166 0.7941 0.024 Uiso 1 1 calc R U . . .
C14A C 0.59031(17) 0.11023(13) 0.82010(11) 0.0194(3) Uani 1 1 d . . . . .
H30A H 0.5332 0.0468 0.7678 0.023 Uiso 1 1 calc R U . . .
H30B H 0.5427 0.1090 0.8705 0.023 Uiso 1 1 calc R U . . .
C15A C 1.00409(19) 0.19618(15) 0.94943(11) 0.0233(4) Uani 1 1 d . . . . .
H31 H 1.0586 0.1794 0.8987 0.028 Uiso 1 1 calc R U . . .
C16A C 1.0874(2) 0.18954(17) 1.02962(12) 0.0309(4) Uani 1 1 d . . . . .
H32A H 1.1828 0.2457 1.0498 0.037 Uiso 1 1 calc R U . B 1
H32B H 1.0254 0.2088 1.0763 0.037 Uiso 1 1 calc R U . B 1
O3A O 0.15681(17) 0.14767(14) 0.71147(12) 0.0540(5) Uani 1 1 d . . . . .
O2A O 0.38733(19) 0.35665(14) 0.99880(10) 0.0465(4) Uani 1 1 d . . . . .
O1A O 0.3862(2) 0.53364(13) 0.81691(11) 0.0562(5) Uani 1 1 d . . . . .
O6A O 0.53347(19) 0.43702(15) 0.64009(12) 0.0546(5) Uani 1 1 d . . . . .
O5A O 0.4074(3) 0.05499(17) 0.57435(14) 0.0893(8) Uani 1 1 d . . . . .
O4A O 0.89590(18) 0.25670(18) 0.67066(11) 0.0576(5) Uani 1 1 d . . . . .
O7A O 1.12103(18) 0.08081(15) 1.01511(11) 0.0523(4) Uani 0.5 1 d . . P C 1
H7A' H 1.0718 0.0297 0.9694 0.078 Uiso 0.5 1 d R U P C 1
O7A' O 1.12103(18) 0.08081(15) 1.01511(11) 0.0523(4) Uani 0.5 1 d . . P C 2
H7A H 1.2092 0.0693 1.0232 0.078 Uiso 0.5 1 d R U P C 2
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'
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'
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
C3 Co1 C2 101.37(10) . .
C3 Co1 C1 98.33(9) . .
C2 Co1 C1 110.03(9) . .
C3 Co1 C7 100.17(8) . .
C2 Co1 C7 140.83(9) . .
C1 Co1 C7 98.66(7) . .
C3 Co1 C8 99.01(8) . .
C2 Co1 C8 104.65(9) . .
C1 Co1 C8 136.96(7) . .
C7 Co1 C8 39.47(7) . .
C3 Co1 Co2 148.93(6) . .
C2 Co1 Co2 96.62(8) . .
C1 Co1 Co2 99.01(6) . .
C7 Co1 Co2 51.75(5) . .
C8 Co1 Co2 51.58(5) . .
C6 Co2 C5 96.69(9) . .
C6 Co2 C4 102.89(12) . .
C5 Co2 C4 105.15(9) . .
C6 Co2 C8 105.65(8) . .
C5 Co2 C8 144.27(8) . .
C4 Co2 C8 96.74(9) . .
C6 Co2 C7 96.94(8) . .
C5 Co2 C7 111.48(8) . .
C4 Co2 C7 135.63(9) . .
C8 Co2 C7 39.30(7) . .
C6 Co2 Co1 147.98(7) . .
C5 Co2 Co1 95.63(6) . .
C4 Co2 Co1 102.19(9) . .
C8 Co2 Co1 51.65(5) . .
C7 Co2 Co1 51.05(5) . .
O1 C1 Co1 174.33(16) . .
O2 C2 Co1 177.00(19) . .
O3 C3 Co1 176.8(2) . .
O4 C4 Co2 176.6(2) . .
O5 C5 Co2 178.66(17) . .
O6 C6 Co2 176.2(3) . .
C16 O7 H7 114.8 . .
C16 O7' H7' 114.1 . .
C8 C7 C14 142.30(14) . .
C8 C7 Co1 71.08(9) . .
C14 C7 Co1 134.38(13) . .
C8 C7 Co2 70.31(10) . .
C14 C7 Co2 133.59(12) . .
Co1 C7 Co2 77.21(6) . .
C7 C8 C9 143.50(14) . .
C7 C8 Co2 70.39(10) . .
C9 C8 Co2 132.56(12) . .
C7 C8 Co1 69.45(10) . .
C9 C8 Co1 135.50(12) . .
Co2 C8 Co1 76.77(6) . .
C8 C9 C10 112.43(13) . .
C8 C9 H9A 109.1 . .
C10 C9 H9A 109.1 . .
C8 C9 H9B 109.1 . .
C10 C9 H9B 109.1 . .
H9A C9 H9B 107.8 . .
C11 C10 C9 112.02(14) . .
C11 C10 H10A 109.2 . .
C9 C10 H10A 109.2 . .
C11 C10 H10B 109.2 . .
C9 C10 H10B 109.2 . .
H10A C10 H10B 107.9 . .
C10 C11 C15 123.43(14) . .
C10 C11 C12 124.40(14) . .
C15 C11 C12 59.83(10) . .
C10 C11 H11 113.1 . .
C15 C11 H11 113.1 . .
C12 C11 H11 113.1 . .
C13 C12 C15 119.92(15) . .
C13 C12 C11 125.35(14) . .
C15 C12 C11 59.85(10) . .
C13 C12 H12 113.7 . .
C15 C12 H12 113.7 . .
C11 C12 H12 113.7 . .
C12 C13 C14 113.25(14) . .
C12 C13 H13A 108.9 . .
C14 C13 H13A 108.9 . .
C12 C13 H13B 108.9 . .
C14 C13 H13B 108.9 . .
H13A C13 H13B 107.7 . .
C7 C14 C13 112.42(14) . .
C7 C14 H14A 109.1 . .
C13 C14 H14A 109.1 . .
C7 C14 H14B 109.1 . .
C13 C14 H14B 109.1 . .
H14A C14 H14B 107.9 . .
C16 C15 C12 118.89(15) . .
C16 C15 C11 121.61(14) . .
C12 C15 C11 60.32(10) . .
C16 C15 H15 115.0 . .
C12 C15 H15 115.0 . .
C11 C15 H15 115.0 . .
O7' C16 C15 113.12(15) . .
O7 C16 C15 113.12(15) . .
O7 C16 H16A 109.0 . .
C15 C16 H16A 109.0 . .
O7 C16 H16B 109.0 . .
C15 C16 H16B 109.0 . .
H16A C16 H16B 107.8 . .
C2A Co1A C3A 103.32(10) . .
C2A Co1A C1A 98.33(9) . .
C3A Co1A C1A 106.15(9) . .
C2A Co1A C8A 98.83(8) . .
C3A Co1A C8A 139.37(8) . .
C1A Co1A C8A 103.77(8) . .
C2A Co1A C7A 99.98(7) . .
C3A Co1A C7A 102.60(8) . .
C1A Co1A C7A 141.07(8) . .
C8A Co1A C7A 39.52(7) . .
C2A Co1A Co2A 148.48(6) . .
C3A Co1A Co2A 96.74(7) . .
C1A Co1A Co2A 99.12(7) . .
C8A Co1A Co2A 51.45(5) . .
C7A Co1A Co2A 51.42(5) . .
C5A Co2A C6A 97.17(10) . .
C5A Co2A C4A 102.36(11) . .
C6A Co2A C4A 103.55(11) . .
C5A Co2A C8A 96.88(8) . .
C6A Co2A C8A 111.53(9) . .
C4A Co2A C8A 137.22(9) . .
C5A Co2A C7A 105.72(8) . .
C6A Co2A C7A 144.14(8) . .
C4A Co2A C7A 98.14(9) . .
C8A Co2A C7A 39.47(7) . .
C5A Co2A Co1A 148.06(7) . .
C6A Co2A Co1A 95.46(7) . .
C4A Co2A Co1A 102.98(8) . .
C8A Co2A Co1A 51.18(5) . .
C7A Co2A Co1A 51.52(5) . .
O3A C3A Co1A 176.97(19) . .
O2A C2A Co1A 176.6(2) . .
O1A C1A Co1A 178.47(19) . .
O6A C6A Co2A 178.4(2) . .
O5A C4A Co2A 178.2(3) . .
O4A C5A Co2A 176.8(2) . .
C8A C7A C14A 143.74(14) . .
C8A C7A Co2A 70.20(10) . .
C14A C7A Co2A 132.75(11) . .
C8A C7A Co1A 69.77(10) . .
C14A C7A Co1A 134.82(11) . .
Co2A C7A Co1A 77.06(6) . .
C7A C8A C9A 141.46(15) . .
C7A C8A Co1A 70.71(9) . .
C9A C8A Co1A 135.99(12) . .
C7A C8A Co2A 70.33(10) . .
C9A C8A Co2A 132.90(13) . .
Co1A C8A Co2A 77.37(6) . .
C8A C9A C10A 112.27(14) . .
C8A C9A H25A 109.2 . .
C10A C9A H25A 109.2 . .
C8A C9A H25B 109.2 . .
C10A C9A H25B 109.2 . .
H25A C9A H25B 107.9 . .
C11A C10A C9A 113.71(16) . .
C11A C10A H26A 108.8 . .
C9A C10A H26A 108.8 . .
C11A C10A H26B 108.8 . .
C9A C10A H26B 108.8 . .
H26A C10A H26B 107.7 . .
C10A C11A C15A 120.92(15) . .
C10A C11A C12A 125.12(14) . .
C15A C11A C12A 59.60(11) . .
C10A C11A H27 113.6 . .
C15A C11A H27 113.6 . .
C12A C11A H27 113.6 . .
C13A C12A C15A 122.18(14) . .
C13A C12A C11A 124.43(15) . .
C15A C12A C11A 60.03(11) . .
C13A C12A H28 113.4 . .
C15A C12A H28 113.4 . .
C11A C12A H28 113.4 . .
C12A C13A C14A 112.40(13) . .
C12A C13A H29A 109.1 . .
C14A C13A H29A 109.1 . .
C12A C13A H29B 109.1 . .
C14A C13A H29B 109.1 . .
H29A C13A H29B 107.9 . .
C7A C14A C13A 112.13(13) . .
C7A C14A H30A 109.2 . .
C13A C14A H30A 109.2 . .
C7A C14A H30B 109.2 . .
C13A C14A H30B 109.2 . .
H30A C14A H30B 107.9 . .
C16A C15A C12A 120.81(16) . .
C16A C15A C11A 119.19(15) . .
C12A C15A C11A 60.38(11) . .
C16A C15A H31 115.2 . .
C12A C15A H31 115.2 . .
C11A C15A H31 115.2 . .
O7A' C16A C15A 112.57(16) . .
O7A C16A C15A 112.57(16) . .
O7A C16A H32A 109.1 . .
C15A C16A H32A 109.1 . .
O7A C16A H32B 109.1 . .
C15A C16A H32B 109.1 . .
H32A C16A H32B 107.8 . .
C16A O7A H7A' 114.5 . .
C16A O7A' H7A 123.3 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 C3 1.785(2) .
Co1 C2 1.810(2) .
Co1 C1 1.8208(19) .
Co1 C7 1.9595(16) .
Co1 C8 1.9796(17) .
Co1 Co2 2.4573(6) .
Co2 C6 1.788(2) .
Co2 C5 1.8095(19) .
Co2 C4 1.825(2) .
Co2 C8 1.9778(17) .
Co2 C7 1.9788(17) .
C1 O1 1.129(2) .
C2 O2 1.137(2) .
C3 O3 1.137(2) .
C4 O4 1.133(3) .
C5 O5 1.135(2) .
C6 O6 1.141(3) .
O7 C16 1.423(2) .
O7 H7 0.8401 .
O7' C16 1.423(2) .
O7' H7' 0.8400 .
C7 C8 1.330(2) .
C7 C14 1.494(2) .
C8 C9 1.494(2) .
C9 C10 1.539(2) .
C9 H9A 0.9900 .
C9 H9B 0.9900 .
C10 C11 1.505(2) .
C10 H10A 0.9900 .
C10 H10B 0.9900 .
C11 C15 1.507(2) .
C11 C12 1.514(2) .
C11 H11 1.0000 .
C12 C13 1.503(2) .
C12 C15 1.507(2) .
C12 H12 1.0000 .
C13 C14 1.538(2) .
C13 H13A 0.9900 .
C13 H13B 0.9900 .
C14 H14A 0.9900 .
C14 H14B 0.9900 .
C15 C16 1.497(2) .
C15 H15 1.0000 .
C16 H16A 0.9900 .
C16 H16B 0.9900 .
Co1A C2A 1.785(2) .
Co1A C3A 1.809(2) .
Co1A C1A 1.814(2) .
Co1A C8A 1.9636(17) .
Co1A C7A 1.9753(15) .
Co1A Co2A 2.4593(6) .
Co2A C5A 1.782(2) .
Co2A C6A 1.804(2) .
Co2A C4A 1.825(2) .
Co2A C8A 1.9711(17) .
Co2A C7A 1.9727(16) .
C3A O3A 1.132(2) .
C2A O2A 1.140(2) .
C1A O1A 1.133(2) .
C6A O6A 1.137(2) .
C4A O5A 1.121(3) .
C5A O4A 1.139(2) .
C7A C8A 1.332(2) .
C7A C14A 1.492(2) .
C8A C9A 1.495(2) .
C9A C10A 1.542(2) .
C9A H25A 0.9900 .
C9A H25B 0.9900 .
C10A C11A 1.498(3) .
C10A H26A 0.9900 .
C10A H26B 0.9900 .
C11A C15A 1.514(2) .
C11A C12A 1.519(3) .
C11A H27 1.0000 .
C12A C13A 1.503(2) .
C12A C15A 1.508(2) .
C12A H28 1.0000 .
C13A C14A 1.540(2) .
C13A H29A 0.9900 .
C13A H29B 0.9900 .
C14A H30A 0.9900 .
C14A H30B 0.9900 .
C15A C16A 1.501(2) .
C15A H31 1.0000 .
C16A O7A' 1.427(2) .
C16A O7A 1.427(2) .
C16A H32A 0.9900 .
C16A H32B 0.9900 .
O7A H7A' 0.8400 .
O7A' H7A 0.8400 .
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
O7 H7 O7 0.84 1.86 2.678(3) 165.2 2_877
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
C14 C7 C8 C9 0.8(4) . . . .
Co1 C7 C8 C9 140.7(3) . . . .
Co2 C7 C8 C9 -136.5(3) . . . .
C14 C7 C8 Co2 137.3(3) . . . .
Co1 C7 C8 Co2 -82.77(4) . . . .
C14 C7 C8 Co1 -140.0(3) . . . .
Co2 C7 C8 Co1 82.77(4) . . . .
C7 C8 C9 C10 35.4(3) . . . .
Co2 C8 C9 C10 -82.92(17) . . . .
Co1 C8 C9 C10 157.66(13) . . . .
C8 C9 C10 C11 -77.68(18) . . . .
C9 C10 C11 C15 156.33(14) . . . .
C9 C10 C11 C12 82.46(19) . . . .
C10 C11 C12 C13 4.8(2) . . . .
C15 C11 C12 C13 -107.17(18) . . . .
C10 C11 C12 C15 111.98(18) . . . .
C15 C12 C13 C14 -160.06(14) . . . .
C11 C12 C13 C14 -87.7(2) . . . .
C8 C7 C14 C13 -33.5(3) . . . .
Co1 C7 C14 C13 -155.11(13) . . . .
Co2 C7 C14 C13 84.63(18) . . . .
C12 C13 C14 C7 74.26(19) . . . .
C13 C12 C15 C16 -132.04(16) . . . .
C11 C12 C15 C16 112.00(16) . . . .
C13 C12 C15 C11 115.96(16) . . . .
C10 C11 C15 C16 138.87(17) . . . .
C12 C11 C15 C16 -107.59(18) . . . .
C10 C11 C15 C12 -113.54(17) . . . .
C12 C15 C16 O7' -158.37(14) . . . .
C11 C15 C16 O7' -87.3(2) . . . .
C12 C15 C16 O7 -158.37(14) . . . .
C11 C15 C16 O7 -87.3(2) . . . .
C14A C7A C8A C9A 1.5(4) . . . .
Co2A C7A C8A C9A -135.4(3) . . . .
Co1A C7A C8A C9A 141.6(3) . . . .
C14A C7A C8A Co1A -140.1(2) . . . .
Co2A C7A C8A Co1A 83.05(4) . . . .
C14A C7A C8A Co2A 136.8(2) . . . .
Co1A C7A C8A Co2A -83.05(4) . . . .
C7A C8A C9A C10A 34.5(3) . . . .
Co1A C8A C9A C10A 156.91(15) . . . .
Co2A C8A C9A C10A -80.9(2) . . . .
C8A C9A C10A C11A -76.2(2) . . . .
C9A C10A C11A C15A 158.62(15) . . . .
C9A C10A C11A C12A 86.1(2) . . . .
C10A C11A C12A C13A -2.1(2) . . . .
C15A C11A C12A C13A -110.50(17) . . . .
C10A C11A C12A C15A 108.40(18) . . . .
C15A C12A C13A C14A -156.83(15) . . . .
C11A C12A C13A C14A -83.35(19) . . . .
C8A C7A C14A C13A -37.9(3) . . . .
Co2A C7A C14A C13A 80.81(18) . . . .
Co1A C7A C14A C13A -159.93(13) . . . .
C12A C13A C14A C7A 78.05(18) . . . .
C13A C12A C15A C16A -137.60(18) . . . .
C11A C12A C15A C16A 108.30(18) . . . .
C13A C12A C15A C11A 114.09(18) . . . .
C10A C11A C15A C16A 133.86(18) . . . .
C12A C11A C15A C16A -110.93(19) . . . .
C10A C11A C15A C12A -115.21(17) . . . .
C12A C15A C16A O7A' 86.0(2) . . . .
C11A C15A C16A O7A' 156.95(17) . . . .
C12A C15A C16A O7A 86.0(2) . . . .
C11A C15A C16A O7A 156.95(17) . . . .
