#------------------------------------------------------------------------------
#$Date: 2019-11-17 11:04:15 +0200 (Sun, 17 Nov 2019) $
#$Revision: 229490 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/73/7047379.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_7047379
loop_
_publ_author_name
'Pakula, Ryan J.'
'Berry, John F.'
_publ_section_title
;
 Cobalt complexes of the chelating dicarboxylate ligand "esp": a
 paddlewheel-type dimer and a heptanuclear coordination cluster.
;
_journal_issue                   39
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13887
_journal_page_last               13893
_journal_paper_doi               10.1039/c8dt03030h
_journal_volume                  47
_journal_year                    2018
_chemical_formula_moiety         '2(C18 H26 Co O5)'
_chemical_formula_sum            'C36 H52 Co2 O10'
_chemical_formula_weight         762.63
_chemical_name_systematic        Co2(esp)2(EtOH)2
_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     direct
_audit_creation_date             2013-09-06
_audit_creation_method
;
Olex2 1.2-alpha
(compiled 2013.08.21 svn.r2771 for OlexSys, GUI svn.r4586)
;
_audit_update_record
;
2018-07-24 deposited with the CCDC.
2018-08-28 downloaded from the CCDC.
;
_cell_angle_alpha                115.783(2)
_cell_angle_beta                 91.404(2)
_cell_angle_gamma                114.197(2)
_cell_formula_units_Z            2
_cell_length_a                   12.0937(5)
_cell_length_b                   13.2312(6)
_cell_length_c                   14.6240(6)
_cell_measurement_reflns_used    9058
_cell_measurement_temperature    100
_cell_measurement_theta_max      69.66
_cell_measurement_theta_min      3.46
_cell_volume                     1862.47(15)
_computing_cell_refinement       'SAINT+ Ver. 7.68A (Bruker-AXS, 2009)'
_computing_data_collection       'APEX2 Ver. 2012.14-3 (Bruker-AXS, 2012)'
_computing_data_reduction        'SAINT+ Ver. 7.68A'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 2008-2012)'
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       '0.60\ ω and 0.6\ φ scans'
_diffrn_radiation_collimation    '0.5 mm double-pinhole'
_diffrn_radiation_monochromator  'equatorially mounted graphite'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_reflns_av_unetI/netI     0.0275
_diffrn_reflns_Laue_measured_fraction_full 0.973
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            6780
_diffrn_reflns_point_group_measured_fraction_full 0.973
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         70.025
_diffrn_reflns_theta_min         3.463
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'Siemens, K FFCU 2K 90'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    7.421
_exptl_absorpt_correction_T_max  0.151491
_exptl_absorpt_correction_T_min  0.031307
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details
;
 TWINABS-2012/1 (Bruker,2012) was used for absorption correction.
 
For component 1:
 wR2(int) was 0.1267 before and 0.0520 after correction.
 The Ratio of minimum to maximum transmission is 0.21.
 The λ/2 correction factor is Not present
 
For component 2:
 wR2(int) was 0.1273 before and 0.0515 after correction.
 The Ratio of minimum to maximum transmission not present.
 The λ/2 correction factor is Not present

Final HKLF 4 output contains 53595 reflections, Rint = 0.0511
 (42350 with I > 3sig(I), Rint = 0.0494)
;
_exptl_crystal_colour            pink
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.360
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             804
_exptl_crystal_recrystallization_method
'Grown by slow evaporation of an EtOH solution of the complex at room temperature in air.'
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.447
_refine_diff_density_min         -0.332
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     482
_refine_ls_number_reflns         6780
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0401
_refine_ls_R_factor_gt           0.0378
_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)+(0.0753P)²+0.2165P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1057
_refine_ls_wR_factor_ref         0.1082
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6359
_reflns_number_total             6780
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8dt03030h2.cif
_cod_data_source_block           berry236
_cod_depositor_comments
'Adding full bibliography for 7047379--7047380.cif.'
_cod_original_cell_volume        1862.46(14)
_cod_database_code               7047379
_shelxl_version_number           2013-2
_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_max   0.318
_shelx_estimated_absorpt_t_min   0.155
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 O5-H5
 0.87 with sigma of 0.01
 O10-H10
 0.87 with sigma of 0.01
 O10A-H10A
 0.87 with sigma of 0.01
 C17-H5
 1.90546 with sigma of 0.02
 Co1-H5
 2.647093 with sigma of 0.02
 C35-H10
 1.900594 with sigma of 0.02
 Co2-H10
 2.59407 with sigma of 0.02
 C35A-H10A
 2.009091 with sigma of 0.02
 Co2-H10A
 2.758604 with sigma of 0.02
3. Others
 Sof(O10A)=Sof(H10A)=Sof(C35A)=Sof(H35C)=Sof(H35D)=Sof(C36A)=Sof(H36D)=
 Sof(H36E)=Sof(H36F)=1-FVAR(1)
 Sof(O10)=Sof(H10)=Sof(C35)=Sof(H35A)=Sof(H35B)=Sof(C36)=Sof(H36A)=Sof(H36B)=
 Sof(H36C)=FVAR(1)
4.a Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B), C12(H12A,H12B), C17(H17A,H17B), C23(H23A,H23B), C30(H30A,H30B),
 C35(H35A,H35B), C35A(H35C,H35D)
4.b Aromatic/amide H refined with riding coordinates:
 C7(H7), C8(H8), C9(H9), C11(H11), C25(H25), C26(H26), C27(H27), C29(H29)
4.c Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C14(H14A,H14B,H14C), C15(H15A,H15B,H15C),
 C18(H18A,H18B,H18C), C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C32(H32A,H32B,
 H32C), C33(H33A,H33B,H33C), C36(H36A,H36B,H36C), C36A(H36D,H36E,H36F)
;
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 0.98656(3) 1.03725(3) 1.09993(3) 0.03514(11) Uani 1 1 d D . . . .
Co2 Co 0.94616(3) 0.95585(3) 0.56593(3) 0.03464(11) Uani 1 1 d D . . . .
O1 O 0.88921(14) 1.08776(14) 1.02052(12) 0.0403(3) Uani 1 1 d . . . . .
O2 O 0.89725(15) 1.01762(14) 0.85385(12) 0.0405(3) Uani 1 1 d . . . . .
O3 O 0.84299(14) 0.86099(14) 1.03598(12) 0.0403(3) Uani 1 1 d . . . . .
O4 O 0.86112(14) 0.80105(14) 0.87117(12) 0.0411(3) Uani 1 1 d . . . . .
O5 O 0.94405(15) 1.12227(14) 1.23646(12) 0.0399(3) Uani 1 1 d D . . . .
H5 H 0.914(3) 1.086(2) 1.2738(17) 0.060 Uiso 1 1 d D U . . .
O6 O 0.93669(15) 0.79121(14) 0.45568(12) 0.0408(3) Uani 1 1 d . . . . .
O7 O 1.01797(15) 0.86235(14) 0.34718(12) 0.0406(3) Uani 1 1 d . . . . .
O8 O 1.11380(14) 0.99611(14) 0.64623(12) 0.0404(3) Uani 1 1 d . . . . .
O9 O 1.19434(15) 1.07580(15) 0.54314(12) 0.0418(4) Uani 1 1 d . . . . .
O10 O 0.8199(13) 0.8794(13) 0.6381(7) 0.036(2) Uani 0.643(7) 1 d D . P A 1
H10 H 0.832(4) 0.9295(18) 0.7051(13) 0.055 Uiso 0.643(7) 1 d D U P A 1
O10A O 0.843(2) 0.892(2) 0.6523(13) 0.029(3) Uani 0.357(7) 1 d D . P A 2
H10A H 0.850(3) 0.908(6) 0.7174(19) 0.044 Uiso 0.357(7) 1 d D U P A 2
C1 C 0.8595(2) 1.07407(19) 0.93166(17) 0.0365(4) Uani 1 1 d . . . . .
C2 C 0.7774(2) 1.1315(2) 0.91843(17) 0.0384(5) Uani 1 1 d . . . . .
C3 C 0.8575(2) 1.2768(2) 0.9840(2) 0.0453(5) Uani 1 1 d . . . . .
H3A H 0.8837 1.3005 1.0574 0.068 Uiso 1 1 calc R U . . .
H3B H 0.8080 1.3180 0.9790 0.068 Uiso 1 1 calc R U . . .
H3C H 0.9315 1.3042 0.9573 0.068 Uiso 1 1 calc R U . . .
C4 C 0.7364(2) 1.0944(2) 0.80427(18) 0.0419(5) Uani 1 1 d . . . . .
H4A H 0.8103 1.1181 0.7765 0.063 Uiso 1 1 calc R U . . .
H4B H 0.6904 1.1388 0.7996 0.063 Uiso 1 1 calc R U . . .
H4C H 0.6823 1.0025 0.7633 0.063 Uiso 1 1 calc R U . . .
C5 C 0.6629(2) 1.0900(2) 0.96424(18) 0.0406(5) Uani 1 1 d . . . . .
H5A H 0.6931 1.1239 1.0402 0.049 Uiso 1 1 calc R U . . .
H5B H 0.6107 1.1284 0.9562 0.049 Uiso 1 1 calc R U . . .
C6 C 0.5823(2) 0.9478(2) 0.91316(18) 0.0399(5) Uani 1 1 d . . . . .
C7 C 0.4830(2) 0.8820(2) 0.82598(19) 0.0440(5) Uani 1 1 d . . . . .
H7 H 0.4624 0.9271 0.7987 0.053 Uiso 1 1 calc R U . . .
C8 C 0.4137(2) 0.7511(2) 0.77833(19) 0.0459(5) Uani 1 1 d . . . . .
H8 H 0.3449 0.7074 0.7196 0.055 Uiso 1 1 calc R U . . .
C9 C 0.4442(2) 0.6836(2) 0.81578(19) 0.0440(5) Uani 1 1 d . . . . .
H9 H 0.3974 0.5937 0.7816 0.053 Uiso 1 1 calc R U . . .
C10 C 0.5435(2) 0.7470(2) 0.90352(18) 0.0397(5) Uani 1 1 d . . . . .
C11 C 0.6099(2) 0.8788(2) 0.95185(17) 0.0387(5) Uani 1 1 d . . . . .
H11 H 0.6759 0.9231 1.0128 0.046 Uiso 1 1 calc R U . . .
C12 C 0.5822(2) 0.6751(2) 0.94256(18) 0.0406(5) Uani 1 1 d . . . . .
H12A H 0.5091 0.5917 0.9207 0.049 Uiso 1 1 calc R U . . .
H12B H 0.6066 0.7225 1.0201 0.049 Uiso 1 1 calc R U . . .
C13 C 0.6917(2) 0.6530(2) 0.90234(18) 0.0408(5) Uani 1 1 d . . . . .
C14 C 0.7256(2) 0.5852(2) 0.9528(2) 0.0512(6) Uani 1 1 d . . . . .
H14A H 0.6533 0.5029 0.9317 0.077 Uiso 1 1 calc R U . . .
H14B H 0.7486 0.6375 1.0292 0.077 Uiso 1 1 calc R U . . .
H14C H 0.7962 0.5723 0.9294 0.077 Uiso 1 1 calc R U . . .
C15 C 0.6561(2) 0.5733(2) 0.78304(19) 0.0481(6) Uani 1 1 d . . . . .
H15A H 0.5802 0.4932 0.7609 0.072 Uiso 1 1 calc R U . . .
H15B H 0.7246 0.5556 0.7598 0.072 Uiso 1 1 calc R U . . .
H15C H 0.6406 0.6201 0.7519 0.072 Uiso 1 1 calc R U . . .
C16 C 0.8080(2) 0.7820(2) 0.93874(18) 0.0378(5) Uani 1 1 d . . . . .
C17 C 0.9233(3) 1.2307(2) 1.2682(2) 0.0481(6) Uani 1 1 d D . . . .
H17A H 0.8342 1.2018 1.2400 0.058 Uiso 1 1 calc R U . . .
H17B H 0.9744 1.2831 1.2383 0.058 Uiso 1 1 calc R U . . .
C18 C 0.9561(3) 1.3093(2) 1.3839(2) 0.0544(6) Uani 1 1 d . . . . .
H18A H 0.9433 1.3837 1.4026 0.082 Uiso 1 1 calc R U . . .
H18B H 1.0440 1.3372 1.4122 0.082 Uiso 1 1 calc R U . . .
H18C H 0.9028 1.2589 1.4136 0.082 Uiso 1 1 calc R U . . .
C19 C 0.9702(2) 0.7763(2) 0.37236(17) 0.0386(5) Uani 1 1 d . . . . .
C20 C 0.9505(2) 0.6434(2) 0.29259(17) 0.0393(5) Uani 1 1 d . . . . .
C21 C 0.8894(2) 0.5483(2) 0.33137(18) 0.0424(5) Uani 1 1 d . . . . .
H21A H 0.9459 0.5729 0.3949 0.064 Uiso 1 1 calc R U . . .
H21B H 0.8722 0.4634 0.2770 0.064 Uiso 1 1 calc R U . . .
H21C H 0.8108 0.5475 0.3471 0.064 Uiso 1 1 calc R U . . .
C22 C 0.8648(3) 0.6030(2) 0.19036(19) 0.0469(5) Uani 1 1 d . . . . .
H22A H 0.7841 0.5985 0.2029 0.070 Uiso 1 1 calc R U . . .
H22B H 0.8517 0.5195 0.1364 0.070 Uiso 1 1 calc R U . . .
H22C H 0.9041 0.6654 0.1667 0.070 Uiso 1 1 calc R U . . .
C23 C 1.0776(2) 0.6502(2) 0.27160(18) 0.0421(5) Uani 1 1 d . . . . .
H23A H 1.0638 0.5633 0.2232 0.050 Uiso 1 1 calc R U . . .
H23B H 1.1083 0.7011 0.2356 0.050 Uiso 1 1 calc R U . . .
C24 C 1.1786(2) 0.7069(2) 0.36821(18) 0.0409(5) Uani 1 1 d . . . . .
C25 C 1.2060(2) 0.6313(2) 0.39824(19) 0.0454(5) Uani 1 1 d . . . . .
H25 H 1.1605 0.5415 0.3574 0.054 Uiso 1 1 calc R U . . .
C26 C 1.2988(3) 0.6860(2) 0.4868(2) 0.0495(6) Uani 1 1 d . . . . .
H26 H 1.3179 0.6335 0.5053 0.059 Uiso 1 1 calc R U . . .
C27 C 1.3645(2) 0.8175(2) 0.54915(19) 0.0467(5) Uani 1 1 d . . . . .
H27 H 1.4279 0.8543 0.6101 0.056 Uiso 1 1 calc R U . . .
C28 C 1.3373(2) 0.8953(2) 0.52211(18) 0.0416(5) Uani 1 1 d . . . . .
C29 C 1.2466(2) 0.8386(2) 0.43068(17) 0.0399(5) Uani 1 1 d . . . . .
H29 H 1.2304 0.8911 0.4101 0.048 Uiso 1 1 calc R U . . .
C30 C 1.4048(2) 1.0386(2) 0.58827(19) 0.0431(5) Uani 1 1 d . . . . .
H30A H 1.4149 1.0756 0.5410 0.052 Uiso 1 1 calc R U . . .
H30B H 1.4896 1.0647 0.6249 0.052 Uiso 1 1 calc R U . . .
C31 C 1.3394(2) 1.0960(2) 0.67109(17) 0.0392(5) Uani 1 1 d . . . . .
C32 C 1.3406(2) 1.0599(2) 0.75678(18) 0.0418(5) Uani 1 1 d . . . . .
H32A H 1.2939 1.0921 0.8054 0.063 Uiso 1 1 calc R U . . .
H32B H 1.4272 1.0972 0.7950 0.063 Uiso 1 1 calc R U . . .
H32C H 1.3016 0.9673 0.7250 0.063 Uiso 1 1 calc R U . . .
C33 C 1.4097(2) 1.2412(2) 0.7199(2) 0.0491(6) Uani 1 1 d . . . . .
H33A H 1.4050 1.2646 0.6654 0.074 Uiso 1 1 calc R U . . .
H33B H 1.4975 1.2723 0.7512 0.074 Uiso 1 1 calc R U . . .
H33C H 1.3713 1.2793 0.7742 0.074 Uiso 1 1 calc R U . . .
C34 C 1.2061(2) 1.05203(19) 0.61568(17) 0.0378(5) Uani 1 1 d . . . . .
C35 C 0.7536(4) 0.7537(4) 0.6124(3) 0.0495(12) Uani 0.643(7) 1 d D . P A 1
H35A H 0.7720 0.7428 0.6729 0.059 Uiso 0.643(7) 1 calc R U P A 1
H35B H 0.7776 0.7007 0.5529 0.059 Uiso 0.643(7) 1 calc R U P A 1
C35A C 0.6929(7) 0.7962(8) 0.6027(6) 0.052(2) Uani 0.357(7) 1 d D . P A 2
H35C H 0.6548 0.7847 0.6589 0.062 Uiso 0.357(7) 1 calc R U P A 2
H35D H 0.6551 0.8371 0.5789 0.062 Uiso 0.357(7) 1 calc R U P A 2
C36 C 0.6209(6) 0.7149(6) 0.5837(6) 0.086(2) Uani 0.643(7) 1 d . . P A 1
H36A H 0.5727 0.6227 0.5538 0.130 Uiso 0.643(7) 1 calc R U P A 1
H36B H 0.6058 0.7389 0.5318 0.130 Uiso 0.643(7) 1 calc R U P A 1
H36C H 0.5948 0.7571 0.6462 0.130 Uiso 0.643(7) 1 calc R U P A 1
C36A C 0.6613(7) 0.6740(7) 0.5169(6) 0.055(2) Uani 0.357(7) 1 d . . P A 2
H36D H 0.7043 0.6840 0.4632 0.082 Uiso 0.357(7) 1 calc R U P A 2
H36E H 0.5707 0.6268 0.4870 0.082 Uiso 0.357(7) 1 calc R U P A 2
H36F H 0.6873 0.6273 0.5418 0.082 Uiso 0.357(7) 1 calc R U P A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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
O2 Co1 O1 165.38(6) 2_777 .
O3 Co1 O1 90.82(6) . .
O3 Co1 O2 91.41(6) . 2_777
O3 Co1 O4 165.92(7) . 2_777
O3 Co1 O5 100.40(7) . .
O4 Co1 O1 85.68(6) 2_777 .
O4 Co1 O2 88.67(6) 2_777 2_777
O5 Co1 O1 93.33(6) . .
O5 Co1 O2 100.47(6) . 2_777
O5 Co1 O4 93.43(7) . 2_777
O6 Co2 O8 88.36(6) . .
O6 Co2 O9 86.38(6) . 2_776
O6 Co2 O10 96.9(4) . .
O7 Co2 O6 164.83(7) 2_776 .
O7 Co2 O8 90.54(6) 2_776 .
O7 Co2 O9 90.70(6) 2_776 2_776
O7 Co2 O10 98.1(4) 2_776 .
O8 Co2 O9 164.38(7) . 2_776
O10 Co2 O8 103.1(4) . .
O10 Co2 O9 92.1(4) . 2_776
O10A Co2 O6 99.3(6) . .
O10A Co2 O7 95.9(6) . 2_776
O10A Co2 O8 95.8(7) . .
O10A Co2 O9 99.5(7) . 2_776
C1 O1 Co1 141.36(15) . .
C1 O2 Co1 109.56(14) . 2_777
C16 O3 Co1 123.79(14) . .
C16 O4 Co1 125.26(15) . 2_777
Co1 O5 H5 123.8(13) . .
C17 O5 Co1 124.25(14) . .
C17 O5 H5 109.5(12) . .
C19 O6 Co2 124.11(15) . .
C19 O7 Co2 125.86(14) . 2_776
C34 O8 Co2 112.15(14) . .
C34 O9 Co2 139.40(16) . 2_776
Co2 O10 H10 115.6(18) . .
C35 O10 Co2 128.0(7) . .
C35 O10 H10 110.9(18) . .
Co2 O10A H10A 139(3) . .
C35A O10A Co2 119.5(10) . .
C35A O10A H10A 101(2) . .
O1 C1 O2 122.8(2) . .
O1 C1 C2 117.67(19) . .
O2 C1 C2 119.47(19) . .
C1 C2 C3 106.43(19) . .
C1 C2 C5 109.17(18) . .
C3 C2 C5 108.47(18) . .
C4 C2 C1 111.79(18) . .
C4 C2 C3 109.56(19) . .
C4 C2 C5 111.26(19) . .
C2 C3 H3A 109.5 . .
C2 C3 H3B 109.5 . .
C2 C3 H3C 109.5 . .
H3A C3 H3B 109.5 . .
H3A C3 H3C 109.5 . .
H3B C3 H3C 109.5 . .
C2 C4 H4A 109.5 . .
C2 C4 H4B 109.5 . .
C2 C4 H4C 109.5 . .
H4A C4 H4B 109.5 . .
H4A C4 H4C 109.5 . .
H4B C4 H4C 109.5 . .
C2 C5 H5A 108.8 . .
C2 C5 H5B 108.8 . .
H5A C5 H5B 107.6 . .
C6 C5 C2 114.01(18) . .
C6 C5 H5A 108.8 . .
C6 C5 H5B 108.8 . .
C7 C6 C5 121.9(2) . .
C7 C6 C11 118.3(2) . .
C11 C6 C5 119.7(2) . .
C6 C7 H7 119.7 . .
C8 C7 C6 120.7(2) . .
C8 C7 H7 119.7 . .
C7 C8 H8 119.8 . .
C7 C8 C9 120.4(2) . .
C9 C8 H8 119.8 . .
C8 C9 H9 119.8 . .
C8 C9 C10 120.4(2) . .
C10 C9 H9 119.8 . .
C9 C10 C12 121.3(2) . .
C11 C10 C9 118.3(2) . .
C11 C10 C12 120.4(2) . .
C6 C11 H11 119.1 . .
C10 C11 C6 121.8(2) . .
C10 C11 H11 119.1 . .
C10 C12 H12A 108.7 . .
C10 C12 H12B 108.7 . .
C10 C12 C13 114.07(18) . .
H12A C12 H12B 107.6 . .
C13 C12 H12A 108.7 . .
C13 C12 H12B 108.7 . .
C14 C13 C12 108.4(2) . .
C14 C13 C16 107.18(19) . .
C15 C13 C12 110.9(2) . .
C15 C13 C14 110.3(2) . .
C15 C13 C16 110.38(19) . .
C16 C13 C12 109.61(18) . .
C13 C14 H14A 109.5 . .
C13 C14 H14B 109.5 . .
C13 C14 H14C 109.5 . .
H14A C14 H14B 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
C13 C15 H15A 109.5 . .
C13 C15 H15B 109.5 . .
C13 C15 H15C 109.5 . .
H15A C15 H15B 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
O3 C16 C13 116.91(19) . .
O4 C16 O3 124.9(2) . .
O4 C16 C13 118.2(2) . .
O5 C17 H17A 109.3 . .
O5 C17 H17B 109.3 . .
O5 C17 C18 111.8(2) . .
H17A C17 H17B 107.9 . .
C18 C17 H17A 109.3 . .
C18 C17 H17B 109.3 . .
C17 C18 H18A 109.5 . .
C17 C18 H18B 109.5 . .
C17 C18 H18C 109.5 . .
H18A C18 H18B 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
O6 C19 O7 125.0(2) . .
O6 C19 C20 118.42(19) . .
O7 C19 C20 116.59(19) . .
C19 C20 C22 106.65(19) . .
C19 C20 C23 109.71(18) . .
C21 C20 C19 111.18(18) . .
C21 C20 C22 110.02(19) . .
C21 C20 C23 110.31(19) . .
C22 C20 C23 108.88(19) . .
C20 C21 H21A 109.5 . .
C20 C21 H21B 109.5 . .
C20 C21 H21C 109.5 . .
H21A C21 H21B 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
C20 C22 H22A 109.5 . .
C20 C22 H22B 109.5 . .
C20 C22 H22C 109.5 . .
H22A C22 H22B 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
C20 C23 H23A 108.5 . .
C20 C23 H23B 108.5 . .
H23A C23 H23B 107.5 . .
C24 C23 C20 115.07(18) . .
C24 C23 H23A 108.5 . .
C24 C23 H23B 108.5 . .
C25 C24 C23 122.0(2) . .
C29 C24 C23 119.9(2) . .
C29 C24 C25 118.1(2) . .
C24 C25 H25 119.7 . .
C26 C25 C24 120.6(2) . .
C26 C25 H25 119.7 . .
C25 C26 H26 119.7 . .
C25 C26 C27 120.6(2) . .
C27 C26 H26 119.7 . .
C26 C27 H27 120.0 . .
C26 C27 C28 120.0(2) . .
C28 C27 H27 120.0 . .
C27 C28 C30 122.0(2) . .
C29 C28 C27 118.5(2) . .
C29 C28 C30 119.5(2) . .
C24 C29 H29 118.9 . .
C28 C29 C24 122.1(2) . .
C28 C29 H29 118.9 . .
C28 C30 H30A 108.5 . .
C28 C30 H30B 108.5 . .
C28 C30 C31 115.23(19) . .
H30A C30 H30B 107.5 . .
C31 C30 H30A 108.5 . .
C31 C30 H30B 108.5 . .
C32 C31 C30 110.94(19) . .
C32 C31 C33 109.46(19) . .
C32 C31 C34 111.96(19) . .
C33 C31 C30 108.4(2) . .
C34 C31 C30 108.93(18) . .
C34 C31 C33 107.06(19) . .
C31 C32 H32A 109.5 . .
C31 C32 H32B 109.5 . .
C31 C32 H32C 109.5 . .
H32A C32 H32B 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
C31 C33 H33A 109.5 . .
C31 C33 H33B 109.5 . .
C31 C33 H33C 109.5 . .
H33A C33 H33B 109.5 . .
H33A C33 H33C 109.5 . .
H33B C33 H33C 109.5 . .
O8 C34 C31 119.4(2) . .
O9 C34 O8 123.4(2) . .
O9 C34 C31 117.2(2) . .
O10 C35 H35A 110.1 . .
O10 C35 H35B 110.1 . .
O10 C35 C36 108.1(7) . .
H35A C35 H35B 108.4 . .
C36 C35 H35A 110.1 . .
C36 C35 H35B 110.1 . .
O10A C35A H35C 108.5 . .
O10A C35A H35D 108.5 . .
H35C C35A H35D 107.5 . .
C36A C35A O10A 115.0(10) . .
C36A C35A H35C 108.5 . .
C36A C35A H35D 108.5 . .
C35 C36 H36A 109.5 . .
C35 C36 H36B 109.5 . .
C35 C36 H36C 109.5 . .
H36A C36 H36B 109.5 . .
H36A C36 H36C 109.5 . .
H36B C36 H36C 109.5 . .
C35A C36A H36D 109.5 . .
C35A C36A H36E 109.5 . .
C35A C36A H36F 109.5 . .
H36D C36A H36E 109.5 . .
H36D C36A H36F 109.5 . .
H36E C36A H36F 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O1 2.1058(16) .
Co1 O2 2.0433(16) 2_777
Co1 O3 2.0079(15) .
Co1 O4 2.0233(16) 2_777
Co1 O5 2.0216(15) .
Co2 O6 2.0221(15) .
Co2 O7 2.0118(15) 2_776
Co2 O8 2.0559(16) .
Co2 O9 2.0760(16) 2_776
Co2 O10 2.051(13) .
Co2 O10A 2.00(2) .
O1 C1 1.253(3) .
O2 Co1 2.0433(16) 2_777
O2 C1 1.276(3) .
O3 C16 1.268(3) .
O4 Co1 2.0233(15) 2_777
O4 C16 1.252(3) .
O5 H5 0.868(9) .
O5 C17 1.435(3) .
O6 C19 1.252(3) .
O7 Co2 2.0118(15) 2_776
O7 C19 1.266(3) .
O8 C34 1.276(3) .
O9 Co2 2.0759(16) 2_776
O9 C34 1.250(3) .
O10 H10 0.877(10) .
O10 C35 1.379(15) .
O10A H10A 0.876(10) .
O10A C35A 1.63(3) .
C1 C2 1.529(3) .
C2 C3 1.542(3) .
C2 C4 1.524(3) .
C2 C5 1.552(3) .
C3 H3A 0.9800 .
C3 H3B 0.9800 .
C3 H3C 0.9800 .
C4 H4A 0.9800 .
C4 H4B 0.9800 .
C4 H4C 0.9800 .
C5 H5A 0.9900 .
C5 H5B 0.9900 .
C5 C6 1.512(3) .
C6 C7 1.388(3) .
C6 C11 1.399(3) .
C7 H7 0.9500 .
C7 C8 1.384(3) .
C8 H8 0.9500 .
C8 C9 1.385(4) .
C9 H9 0.9500 .
C9 C10 1.398(3) .
C10 C11 1.391(3) .
C10 C12 1.509(3) .
C11 H11 0.9500 .
C12 H12A 0.9900 .
C12 H12B 0.9900 .
C12 C13 1.547(3) .
C13 C14 1.542(3) .
C13 C15 1.527(3) .
C13 C16 1.542(3) .
C14 H14A 0.9800 .
C14 H14B 0.9800 .
C14 H14C 0.9800 .
C15 H15A 0.9800 .
C15 H15B 0.9800 .
C15 H15C 0.9800 .
C17 H17A 0.9900 .
C17 H17B 0.9900 .
C17 C18 1.484(4) .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C18 H18C 0.9800 .
C19 C20 1.539(3) .
C20 C21 1.527(3) .
C20 C22 1.539(3) .
C20 C23 1.549(3) .
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 H23A 0.9900 .
C23 H23B 0.9900 .
C23 C24 1.514(3) .
C24 C25 1.397(3) .
C24 C29 1.396(3) .
C25 H25 0.9500 .
C25 C26 1.380(4) .
C26 H26 0.9500 .
C26 C27 1.394(4) .
C27 H27 0.9500 .
C27 C28 1.396(4) .
C28 C29 1.391(3) .
C28 C30 1.515(3) .
C29 H29 0.9500 .
C30 H30A 0.9900 .
C30 H30B 0.9900 .
C30 C31 1.552(3) .
C31 C32 1.524(3) .
C31 C33 1.536(3) .
C31 C34 1.534(3) .
C32 H32A 0.9800 .
C32 H32B 0.9800 .
C32 H32C 0.9800 .
C33 H33A 0.9800 .
C33 H33B 0.9800 .
C33 H33C 0.9800 .
C35 H35A 0.9900 .
C35 H35B 0.9900 .
C35 C36 1.456(7) .
C35A H35C 0.9900 .
C35A H35D 0.9900 .
C35A C36A 1.428(11) .
C36 H36A 0.9800 .
C36 H36B 0.9800 .
C36 H36C 0.9800 .
C36A H36D 0.9800 .
C36A H36E 0.9800 .
C36A H36F 0.9800 .
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
Co1 O1 C1 O2 -4.6(4) .
Co1 O1 C1 C2 177.16(15) .
Co1 O2 C1 O1 -1.9(3) 2_777
Co1 O2 C1 C2 176.30(15) 2_777
Co1 O3 C16 O4 3.5(3) .
Co1 O3 C16 C13 -177.01(14) .
Co1 O4 C16 O3 -1.1(3) 2_777
Co1 O4 C16 C13 179.40(14) 2_777
Co1 O5 C17 C18 -151.60(18) .
Co2 O6 C19 O7 2.4(3) .
Co2 O6 C19 C20 -176.50(14) .
Co2 O7 C19 O6 0.7(3) 2_776
Co2 O7 C19 C20 179.55(14) 2_776
Co2 O8 C34 O9 -1.9(3) .
Co2 O8 C34 C31 176.64(14) .
Co2 O9 C34 O8 -3.9(4) 2_776
Co2 O9 C34 C31 177.50(15) 2_776
Co2 O10 C35 C36 -117.8(10) .
Co2 O10A C35A C36A 66.6(16) .
O1 C1 C2 C3 67.0(2) .
O1 C1 C2 C4 -173.37(19) .
O1 C1 C2 C5 -49.8(2) .
O2 C1 C2 C3 -111.3(2) .
O2 C1 C2 C4 8.3(3) .
O2 C1 C2 C5 131.9(2) .
O6 C19 C20 C21 0.4(3) .
O6 C19 C20 C22 120.4(2) .
O6 C19 C20 C23 -121.8(2) .
O7 C19 C20 C21 -178.53(19) .
O7 C19 C20 C22 -58.6(3) .
O7 C19 C20 C23 59.2(3) .
C1 C2 C5 C6 -59.2(2) .
C2 C5 C6 C7 -89.5(3) .
C2 C5 C6 C11 88.4(3) .
C3 C2 C5 C6 -174.8(2) .
C4 C2 C5 C6 64.6(3) .
C5 C6 C7 C8 177.5(2) .
C5 C6 C11 C10 -175.9(2) .
C6 C7 C8 C9 -1.3(4) .
C7 C6 C11 C10 2.0(3) .
C7 C8 C9 C10 1.4(4) .
C8 C9 C10 C11 0.2(4) .
C8 C9 C10 C12 -177.1(2) .
C9 C10 C11 C6 -1.9(3) .
C9 C10 C12 C13 95.9(3) .
C10 C12 C13 C14 177.04(19) .
C10 C12 C13 C15 -61.8(2) .
C10 C12 C13 C16 60.4(2) .
C11 C6 C7 C8 -0.4(3) .
C11 C10 C12 C13 -81.3(3) .
C12 C10 C11 C6 175.3(2) .
C12 C13 C16 O3 53.2(3) .
C12 C13 C16 O4 -127.2(2) .
C14 C13 C16 O3 -64.2(3) .
C14 C13 C16 O4 115.3(2) .
C15 C13 C16 O3 175.7(2) .
C15 C13 C16 O4 -4.8(3) .
C19 C20 C23 C24 55.2(3) .
C20 C23 C24 C25 98.8(3) .
C20 C23 C24 C29 -80.7(3) .
C21 C20 C23 C24 -67.6(2) .
C22 C20 C23 C24 171.58(19) .
C23 C24 C25 C26 179.9(2) .
C23 C24 C29 C28 177.8(2) .
C24 C25 C26 C27 1.6(4) .
C25 C24 C29 C28 -1.7(3) .
C25 C26 C27 C28 -0.3(4) .
C26 C27 C28 C29 -1.9(3) .
C26 C27 C28 C30 179.1(2) .
C27 C28 C29 C24 2.9(3) .
C27 C28 C30 C31 -93.5(3) .
C28 C30 C31 C32 67.6(3) .
C28 C30 C31 C33 -172.2(2) .
C28 C30 C31 C34 -56.0(3) .
C29 C24 C25 C26 -0.6(3) .
C29 C28 C30 C31 87.5(3) .
C30 C28 C29 C24 -178.0(2) .
C30 C31 C34 O8 125.1(2) .
C30 C31 C34 O9 -56.3(2) .
C32 C31 C34 O8 2.0(3) .
C32 C31 C34 O9 -179.32(18) .
C33 C31 C34 O8 -117.9(2) .
C33 C31 C34 O9 60.7(3) .
