#------------------------------------------------------------------------------
#$Date: 2019-11-05 11:09:26 +0200 (Tue, 05 Nov 2019) $
#$Revision: 223294 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/15/7701519.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_7701519
loop_
_publ_author_name
'Krajewski, Sebastian M.'
'Crossman, Aaron S.'
'Akturk, Eser S.'
'Suhrbier, Tim'
'Scappaticci, Steven J.'
'Staab, Maxwell W.'
'Marshak, Michael P.'
_publ_section_title
;
 Sterically encumbered β-diketonates and base metal catalysis.
;
_journal_issue                   28
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10714
_journal_page_last               10722
_journal_paper_doi               10.1039/c9dt02293g
_journal_volume                  48
_journal_year                    2019
_chemical_formula_moiety         'C69.54 H84.62 Co O6, 0.46(C H3)'
_chemical_formula_sum            'C70 H86 Co O6'
_chemical_formula_weight         1082.31
_chemical_name_common            Co(Aracac)2(THF)2-trans
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2016-12-14
_audit_creation_method
;
Olex2 1.2
(compiled Nov 22 2016 11:51:51 for OlexSys, GUI svn.r5269)
;
_audit_update_record
;
2018-09-18 deposited with the CCDC.	2019-06-24 downloaded from the CCDC.
;
_cell_angle_alpha                105.24(5)
_cell_angle_beta                 100.50(4)
_cell_angle_gamma                116.15(4)
_cell_formula_units_Z            1
_cell_length_a                   11.716(11)
_cell_length_b                   12.487(13)
_cell_length_c                   12.734(13)
_cell_measurement_reflns_used    9936
_cell_measurement_temperature    134(2)
_cell_measurement_theta_max      29.14
_cell_measurement_theta_min      2.611
_cell_volume                     1515(3)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      134.47
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0380
_diffrn_reflns_av_unetI/netI     0.0263
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_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            43917
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.004
_diffrn_reflns_theta_min         2.621
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.334
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.6887
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker,2014) was used for absorption correction.
wR2(int) was 0.0651 before and 0.0582 after correction.
The Ratio of minimum to maximum transmission is 0.9234.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            pink
_exptl_crystal_colour_primary    pink
_exptl_crystal_density_diffrn    1.186
_exptl_crystal_description       Block
_exptl_crystal_F_000             581
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.328
_exptl_crystal_size_min          0.207
_refine_diff_density_max         0.419
_refine_diff_density_min         -0.623
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.107
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     392
_refine_ls_number_reflns         7269
_refine_ls_number_restraints     19
_refine_ls_restrained_S_all      1.107
_refine_ls_R_factor_all          0.0540
_refine_ls_R_factor_gt           0.0431
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0420P)²+1.1360P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1023
_refine_ls_wR_factor_ref         0.1103
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6261
_reflns_number_total             7269
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9dt02293g2.cif
_cod_data_source_block           Coaracac2thf2-trans
_cod_database_code               7701519
_shelx_shelxl_version_number     2016/6
_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   0.934
_shelx_estimated_absorpt_t_min   0.898
_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
2. Same fragment restrains
{C29, C30, C31} sigma for 1-2: 0.02, 1-3: 0.04
as
{C29A, C30A, C31A}
{C29, C30, C31} sigma for 1-2: 0.02, 1-3: 0.04
as
{C29B, C30B, C31B}
{C29, C30, C31} sigma for 1-2: 0.02, 1-3: 0.04
as
{C29C, C30C, C31C}
3. Others
 1*[Sof(C29)+Sof(H29A)+Sof(H29B)+Sof(H29C)+Sof(C30)+Sof(H30A)+Sof(H30B)+
 Sof(H30C)+Sof(C31)+Sof(H31A)+Sof(H31B)+Sof(H31C)]+1*[Sof(C29A)+Sof(H29D)+
 Sof(H29E)+Sof(H29F)+Sof(C30A)+Sof(H30D)+Sof(H30E)+Sof(H30F)+Sof(C31A)+
 Sof(H31D)+Sof(H31E)+Sof(H31F)]+1*[Sof(C29B)+Sof(H29J)+Sof(H29K)+Sof(H29L)+
 Sof(C30B)+Sof(H30G)+Sof(H30H)+Sof(H30I)+Sof(C31B)+Sof(H31G)+Sof(H31H)+
 Sof(H31I)]+1*[Sof(C29C)+Sof(H29G)+Sof(H29H)+Sof(H29I)+Sof(C30C)+Sof(H30J)+
 Sof(H30K)+Sof(H30L)+Sof(C31C)+Sof(H31J)+Sof(H31K)+Sof(H31L)]=1 with esd of
 0.0001
 Sof(C29)=Sof(H29A)=Sof(H29B)=Sof(H29C)=Sof(C30)=Sof(H30A)=Sof(H30B)=Sof(H30C)=
 Sof(C31)=Sof(H31A)=Sof(H31B)=Sof(H31C)=FVAR(1)
 Sof(C29A)=Sof(H29D)=Sof(H29E)=Sof(H29F)=Sof(C30A)=Sof(H30D)=Sof(H30E)=
 Sof(H30F)=Sof(C31A)=Sof(H31D)=Sof(H31E)=Sof(H31F)=FVAR(2)
 Sof(C29B)=Sof(H29J)=Sof(H29K)=Sof(H29L)=Sof(C30B)=Sof(H30G)=Sof(H30H)=
 Sof(H30I)=Sof(C31B)=Sof(H31G)=Sof(H31H)=Sof(H31I)=FVAR(3)
 Sof(C29C)=Sof(H29G)=Sof(H29H)=Sof(H29I)=Sof(C30C)=Sof(H30J)=Sof(H30K)=
 Sof(H30L)=Sof(C31C)=Sof(H31J)=Sof(H31K)=Sof(H31L)=FVAR(4)
4.a Secondary CH2 refined with riding coordinates:
 C32(H32A,H32B), C33(H33A,H33B), C34(H34A,H34B), C35(H35A,H35B)
4.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C6(H6), C7(H7), C8(H8), C12(H12), C14(H14), C21(H21), C23(H23)
4.c Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C25(H25A,H25B,
 H25C), C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C29(H29A,H29B,H29C), C30(H30A,
 H30B,H30C), C31(H31A,H31B,H31C), C29A(H29D,H29E,H29F), C30A(H30D,H30E,H30F),
 C31A(H31D,H31E,H31F), C29B(H29J,H29K,H29L), C30B(H30G,H30H,H30I), C31B(H31G,
 H31H,H31I), C29C(H29G,H29H,H29I), C30C(H30J,H30K,H30L), C31C(H31J,H31K,H31L)
;
_olex2_submission_special_instructions 'No special instructions were received'
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 0.500000 0.500000 1.000000 0.01436(8) Uani 1 2 d S T P . .
O2 O 0.43212(11) 0.43811(11) 0.82459(9) 0.0186(2) Uani 1 1 d . . . . .
O1 O 0.31408(11) 0.37265(11) 0.99062(9) 0.0192(2) Uani 1 1 d . . . . .
O3 O 0.55405(13) 0.35195(12) 0.99058(11) 0.0280(3) Uani 1 1 d . . . . .
C3 C 0.31033(15) 0.36324(14) 0.75874(12) 0.0141(3) Uani 1 1 d . . . . .
C2 C 0.20029(16) 0.29573(16) 0.79078(14) 0.0218(3) Uani 1 1 d . . . . .
H2 H 0.113754 0.241953 0.731546 0.026 Uiso 1 1 calc R . . . .
C1 C 0.20723(16) 0.30092(15) 0.90273(14) 0.0199(3) Uani 1 1 d . . . . .
C4 C 0.27971(15) 0.34102(14) 0.63206(13) 0.0163(3) Uani 1 1 d . . . . .
C5 C 0.30341(16) 0.25360(15) 0.55904(13) 0.0181(3) Uani 1 1 d . . . . .
C6 C 0.26527(18) 0.22643(17) 0.44070(14) 0.0254(4) Uani 1 1 d . . . . .
H6 H 0.279389 0.165602 0.390863 0.030 Uiso 1 1 calc R . . . .
C7 C 0.2073(2) 0.28650(19) 0.39475(14) 0.0298(4) Uani 1 1 d . . . . .
H7 H 0.179995 0.266091 0.313683 0.036 Uiso 1 1 calc R . . . .
C8 C 0.18947(19) 0.37667(18) 0.46794(14) 0.0262(4) Uani 1 1 d . . . . .
H8 H 0.151617 0.419689 0.436605 0.031 Uiso 1 1 calc R . . . .
C9 C 0.22570(16) 0.40585(15) 0.58650(13) 0.0191(3) Uani 1 1 d . . . . .
C10 C 0.37310(16) 0.18917(15) 0.60015(13) 0.0181(3) Uani 1 1 d . . . . .
C11 C 0.29786(17) 0.06123(16) 0.59117(13) 0.0206(3) Uani 1 1 d . . . . .
C12 C 0.36504(18) -0.00311(16) 0.61241(14) 0.0232(3) Uani 1 1 d . . . . .
H12 H 0.314159 -0.089744 0.606375 0.028 Uiso 1 1 calc R . . . .
C13 C 0.50451(18) 0.05612(17) 0.64220(14) 0.0231(3) Uani 1 1 d . . . . .
C14 C 0.57722(17) 0.18422(17) 0.65403(14) 0.0237(3) Uani 1 1 d . . . . .
H14 H 0.673065 0.226441 0.676408 0.028 Uiso 1 1 calc R . . . .
C15 C 0.51476(17) 0.25249(16) 0.63432(14) 0.0208(3) Uani 1 1 d . . . . .
C16 C 0.14584(18) -0.00776(18) 0.55596(17) 0.0311(4) Uani 1 1 d . . . . .
H16A H 0.119799 0.047872 0.602254 0.047 Uiso 1 1 calc GR . . . .
H16B H 0.112430 -0.088411 0.569103 0.047 Uiso 1 1 calc GR . . . .
H16C H 0.106377 -0.027644 0.473600 0.047 Uiso 1 1 calc GR . . . .
C17 C 0.5755(2) -0.0159(2) 0.66049(16) 0.0311(4) Uani 1 1 d . . . . .
H17A H 0.612841 0.006134 0.743657 0.047 Uiso 1 1 calc GR . . . .
H17B H 0.649039 0.008382 0.628703 0.047 Uiso 1 1 calc GR . . . .
H17C H 0.510813 -0.109307 0.621068 0.047 Uiso 1 1 calc GR . . . .
C18 C 0.59871(18) 0.39091(18) 0.64739(17) 0.0297(4) Uani 1 1 d . . . . .
H18A H 0.567269 0.399327 0.574881 0.044 Uiso 1 1 calc GR . . . .
H18B H 0.694017 0.415608 0.665371 0.044 Uiso 1 1 calc GR . . . .
H18C H 0.589418 0.447772 0.710405 0.044 Uiso 1 1 calc GR . . . .
C19 C 0.21446(16) 0.51442(16) 0.65824(13) 0.0195(3) Uani 1 1 d . . . . .
C20 C 0.08836(17) 0.49605(17) 0.66145(14) 0.0232(3) Uani 1 1 d . . . . .
C21 C 0.08008(18) 0.60354(18) 0.71571(15) 0.0261(4) Uani 1 1 d . . . . .
H21 H -0.004382 0.590812 0.721278 0.031 Uiso 1 1 calc R . . . .
C22 C 0.19104(19) 0.72843(18) 0.76182(15) 0.0256(4) Uani 1 1 d . . . . .
C23 C 0.31517(19) 0.74399(17) 0.75869(15) 0.0252(3) Uani 1 1 d . . . . .
H23 H 0.392500 0.828906 0.790660 0.030 Uiso 1 1 calc R . . . .
C24 C 0.32977(17) 0.63943(16) 0.71035(14) 0.0214(3) Uani 1 1 d . . . . .
C25 C -0.03851(19) 0.3642(2) 0.60366(19) 0.0358(4) Uani 1 1 d . . . . .
H25A H -0.067787 0.339807 0.519538 0.054 Uiso 1 1 calc GR . . . .
H25B H -0.110126 0.366396 0.631988 0.054 Uiso 1 1 calc GR . . . .
H25C H -0.020175 0.300549 0.621857 0.054 Uiso 1 1 calc GR . . . .
C26 C 0.1784(2) 0.8444(2) 0.81330(18) 0.0358(4) Uani 1 1 d . . . . .
H26A H 0.083269 0.815808 0.803267 0.054 Uiso 1 1 calc GR . . . .
H26B H 0.211317 0.903660 0.773994 0.054 Uiso 1 1 calc GR . . . .
H26C H 0.232576 0.889092 0.896115 0.054 Uiso 1 1 calc GR . . . .
C27 C 0.46793(18) 0.66219(17) 0.71240(17) 0.0288(4) Uani 1 1 d . . . . .
H27A H 0.495188 0.621145 0.759492 0.043 Uiso 1 1 calc GR . . . .
H27B H 0.533731 0.755487 0.745911 0.043 Uiso 1 1 calc GR . . . .
H27C H 0.464607 0.624738 0.633144 0.043 Uiso 1 1 calc GR . . . .
C28 C 0.07947(19) 0.2169(2) 0.92629(18) 0.0357(5) Uani 1 1 d . . . . .
C32 C 0.6839(2) 0.3763(2) 0.9915(2) 0.0462(6) Uani 1 1 d . . . . .
H32A H 0.751324 0.434445 1.070307 0.055 Uiso 1 1 calc R . . . .
H32B H 0.710829 0.418712 0.937355 0.055 Uiso 1 1 calc R . . . .
C33 C 0.6779(2) 0.2484(2) 0.95488(16) 0.0326(4) Uani 1 1 d . . . . .
H33A H 0.743351 0.248072 1.015987 0.039 Uiso 1 1 calc R . . . .
H33B H 0.698290 0.230221 0.882325 0.039 Uiso 1 1 calc R . . . .
C34 C 0.5328(2) 0.14884(18) 0.93633(16) 0.0332(4) Uani 1 1 d . . . . .
H34A H 0.496281 0.069791 0.866173 0.040 Uiso 1 1 calc R . . . .
H34B H 0.527679 0.124639 1.004110 0.040 Uiso 1 1 calc R . . . .
C35 C 0.4570(2) 0.21831(17) 0.92183(18) 0.0321(4) Uani 1 1 d . . . . .
H35A H 0.422834 0.204329 0.839449 0.039 Uiso 1 1 calc R . . . .
H35B H 0.379417 0.187334 0.949608 0.039 Uiso 1 1 calc R . . . .
C29 C 0.0375(10) 0.3139(8) 0.9891(11) 0.0331(19) Uiso 0.288(3) 1 d D . . A 1
H29A H -0.038054 0.267850 1.013814 0.050 Uiso 0.288(3) 1 calc GR . . A 1
H29B H 0.009648 0.348487 0.935351 0.050 Uiso 0.288(3) 1 calc GR . . A 1
H29C H 0.114818 0.385221 1.057017 0.050 Uiso 0.288(3) 1 calc GR . . A 1
C30 C 0.1264(7) 0.1671(9) 1.0221(8) 0.0213(15) Uiso 0.288(3) 1 d D . . A 1
H30A H 0.201990 0.241532 1.089288 0.032 Uiso 0.288(3) 1 calc GR . . A 1
H30B H 0.155128 0.107471 0.988133 0.032 Uiso 0.288(3) 1 calc GR . . A 1
H30C H 0.050291 0.122277 1.046711 0.032 Uiso 0.288(3) 1 calc GR . . A 1
C31 C -0.0358(8) 0.1075(9) 0.8276(6) 0.0310(15) Uiso 0.288(3) 1 d D . . A 1
H31A H -0.006477 0.052401 0.785398 0.047 Uiso 0.288(3) 1 calc GR . . A 1
H31B H -0.072392 0.139279 0.775944 0.047 Uiso 0.288(3) 1 calc GR . . A 1
H31C H -0.105926 0.057046 0.855196 0.047 Uiso 0.288(3) 1 calc GR . . A 1
C29A C -0.0045(10) 0.2741(10) 0.9259(11) 0.0426(19) Uiso 0.288(3) 1 d D . . A 2
H29D H -0.087223 0.219579 0.938431 0.064 Uiso 0.288(3) 1 calc GR . . A 2
H29E H -0.028501 0.280723 0.850945 0.064 Uiso 0.288(3) 1 calc GR . . A 2
H29F H 0.045388 0.360677 0.987937 0.064 Uiso 0.288(3) 1 calc GR . . A 2
C30A C 0.1162(7) 0.2012(9) 1.0382(6) 0.0227(15) Uiso 0.288(3) 1 d D . . A 2
H30D H 0.033381 0.147265 1.050940 0.034 Uiso 0.288(3) 1 calc GR . . A 2
H30E H 0.168981 0.286424 1.102240 0.034 Uiso 0.288(3) 1 calc GR . . A 2
H30F H 0.170197 0.159568 1.034351 0.034 Uiso 0.288(3) 1 calc GR . . A 2
C31A C -0.0054(9) 0.0729(7) 0.8249(6) 0.0254(14) Uiso 0.288(3) 1 d D . . A 2
H31D H 0.053228 0.036357 0.819939 0.038 Uiso 0.288(3) 1 calc GR . . A 2
H31E H -0.037730 0.077641 0.750624 0.038 Uiso 0.288(3) 1 calc GR . . A 2
H31F H -0.082971 0.017546 0.842797 0.038 Uiso 0.288(3) 1 calc GR . . A 2
C29B C 0.0667(13) 0.3285(10) 1.0282(12) 0.042(3) Uiso 0.229(3) 1 d D . . B 3
H29J H -0.007028 0.283385 1.055038 0.063 Uiso 0.229(3) 1 calc GR . . B 3
H29K H 0.047728 0.382995 0.993629 0.063 Uiso 0.229(3) 1 calc GR . . B 3
H29L H 0.152067 0.382872 1.094001 0.063 Uiso 0.229(3) 1 calc GR . . B 3
C30B C 0.1012(13) 0.1408(13) 0.9827(13) 0.049(3) Uiso 0.229(3) 1 d D . . A 3
H30G H 0.185676 0.195767 1.049443 0.074 Uiso 0.229(3) 1 calc GR . . B 3
H30H H 0.107602 0.073236 0.928585 0.074 Uiso 0.229(3) 1 calc GR . . B 3
H30I H 0.025493 0.100412 1.009267 0.074 Uiso 0.229(3) 1 calc GR . . B 3
C31B C -0.0539(9) 0.1522(11) 0.8294(7) 0.033(2) Uiso 0.229(3) 1 d D . . A 3
H31G H -0.057205 0.087849 0.763324 0.049 Uiso 0.229(3) 1 calc GR . . B 3
H31H H -0.062724 0.217491 0.805532 0.049 Uiso 0.229(3) 1 calc GR . . B 3
H31I H -0.128351 0.109310 0.856382 0.049 Uiso 0.229(3) 1 calc GR . . B 3
C29C C -0.0381(13) 0.2325(14) 0.8683(13) 0.041(3) Uiso 0.194(3) 1 d D . . A 4
H29G H -0.118386 0.182787 0.886162 0.062 Uiso 0.194(3) 1 calc GR . . A 4
H29H H -0.059281 0.200424 0.784111 0.062 Uiso 0.194(3) 1 calc GR . . A 4
H29I H -0.010552 0.324226 0.898032 0.062 Uiso 0.194(3) 1 calc GR . . A 4
C30C C 0.0997(13) 0.2396(14) 1.0438(10) 0.042(3) Uiso 0.194(3) 1 d D . . A 4
H30J H 0.015325 0.181375 1.051918 0.063 Uiso 0.194(3) 1 calc GR . . A 4
H30K H 0.127159 0.329664 1.086528 0.063 Uiso 0.194(3) 1 calc GR . . A 4
H30L H 0.170856 0.223588 1.075003 0.063 Uiso 0.194(3) 1 calc GR . . A 4
C31C C 0.0324(14) 0.0659(11) 0.8478(11) 0.039(3) Uiso 0.194(3) 1 d D . . A 4
H31J H 0.102581 0.047836 0.876745 0.059 Uiso 0.194(3) 1 calc GR . . A 4
H31K H 0.019561 0.054660 0.766539 0.059 Uiso 0.194(3) 1 calc GR . . A 4
H31L H -0.052884 0.005933 0.853567 0.059 Uiso 0.194(3) 1 calc GR . . A 4
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'
Co Co 0.3494 0.9721 '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'
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 O2 180.0 2_667 .
O2 Co1 O3 91.40(7) . .
O2 Co1 O3 88.60(7) 2_667 .
O2 Co1 O3 91.40(7) 2_667 2_667
O2 Co1 O3 88.60(7) . 2_667
O1 Co1 O2 90.93(9) 2_667 .
O1 Co1 O2 90.93(8) . 2_667
O1 Co1 O2 89.07(9) 2_667 2_667
O1 Co1 O2 89.07(9) . .
O1 Co1 O1 180.0 . 2_667
O1 Co1 O3 88.68(10) 2_667 2_667
O1 Co1 O3 91.32(10) 2_667 .
O1 Co1 O3 88.68(10) . .
O1 Co1 O3 91.32(10) . 2_667
O3 Co1 O3 180.0 2_667 .
C3 O2 Co1 125.74(11) . .
C1 O1 Co1 128.47(12) . .
C32 O3 Co1 121.29(13) . .
C32 O3 C35 109.00(16) . .
C35 O3 Co1 120.99(13) . .
O2 C3 C2 126.48(15) . .
O2 C3 C4 117.23(14) . .
C2 C3 C4 116.28(15) . .
C1 C2 C3 125.31(16) . .
O1 C1 C2 124.20(16) . .
O1 C1 C28 115.32(16) . .
C2 C1 C28 120.48(16) . .
C5 C4 C3 119.96(14) . .
C9 C4 C3 120.35(14) . .
C9 C4 C5 119.67(15) . .
C4 C5 C10 124.16(15) . .
C6 C5 C4 119.48(15) . .
C6 C5 C10 116.31(15) . .
C7 C6 C5 120.97(16) . .
C6 C7 C8 119.24(17) . .
C7 C8 C9 121.41(16) . .
C4 C9 C19 124.30(15) . .
C8 C9 C4 119.11(15) . .
C8 C9 C19 116.38(15) . .
C11 C10 C5 120.53(16) . .
C15 C10 C5 118.83(16) . .
C15 C10 C11 120.17(15) . .
C10 C11 C16 120.91(16) . .
C12 C11 C10 119.16(17) . .
C12 C11 C16 119.91(17) . .
C13 C12 C11 121.57(17) . .
C12 C13 C14 118.17(16) . .
C12 C13 C17 121.13(18) . .
C14 C13 C17 120.70(18) . .
C15 C14 C13 122.29(18) . .
C10 C15 C18 121.45(15) . .
C14 C15 C10 118.57(17) . .
C14 C15 C18 119.97(17) . .
C20 C19 C9 120.92(16) . .
C20 C19 C24 119.92(16) . .
C24 C19 C9 118.64(17) . .
C19 C20 C25 121.63(17) . .
C21 C20 C19 118.84(17) . .
C21 C20 C25 119.48(18) . .
C22 C21 C20 122.14(18) . .
C21 C22 C23 117.85(17) . .
C21 C22 C26 121.49(19) . .
C23 C22 C26 120.66(18) . .
C24 C23 C22 122.09(18) . .
C19 C24 C27 121.35(16) . .
C23 C24 C19 118.99(18) . .
C23 C24 C27 119.65(17) . .
C1 C28 C29 105.4(3) . .
C1 C28 C30 106.9(3) . .
C1 C28 C31A 109.4(3) . .
C1 C28 C29C 109.0(5) . .
C1 C28 C31C 104.4(5) . .
C29 C28 C30 105.9(5) . .
C31 C28 C1 117.7(3) . .
C31 C28 C29 110.3(6) . .
C31 C28 C30 109.9(5) . .
C29A C28 C1 109.2(4) . .
C29A C28 C30A 111.7(6) . .
C29A C28 C31A 108.9(6) . .
C30A C28 C1 111.1(3) . .
C30A C28 C31A 106.6(5) . .
C30B C28 C1 110.9(5) . .
C30B C28 C31B 117.2(7) . .
C31B C28 C1 116.4(4) . .
C29C C28 C31C 103.6(7) . .
C30C C28 C1 114.0(5) . .
C30C C28 C29C 112.6(8) . .
C30C C28 C31C 112.4(8) . .
O3 C32 C33 107.93(18) . .
C32 C33 C34 104.60(17) . .
C35 C34 C33 103.48(17) . .
O3 C35 C34 104.94(18) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O2 2.030(3) .
Co1 O2 2.030(3) 2_667
Co1 O1 2.010(2) 2_667
Co1 O1 2.010(2) .
Co1 O3 2.185(2) 2_667
Co1 O3 2.185(2) .
O2 C3 1.260(2) .
O1 C1 1.263(2) .
O3 C32 1.410(3) .
O3 C35 1.428(3) .
C3 C2 1.398(2) .
C3 C4 1.508(3) .
C2 C1 1.396(3) .
C1 C28 1.541(3) .
C4 C5 1.400(2) .
C4 C9 1.399(2) .
C5 C6 1.392(3) .
C5 C10 1.494(2) .
C6 C7 1.379(3) .
C7 C8 1.381(3) .
C8 C9 1.390(3) .
C9 C19 1.497(3) .
C10 C11 1.403(3) .
C10 C15 1.403(3) .
C11 C12 1.390(3) .
C11 C16 1.506(3) .
C12 C13 1.386(3) .
C13 C14 1.390(3) .
C13 C17 1.501(3) .
C14 C15 1.386(3) .
C15 C18 1.508(3) .
C19 C20 1.402(3) .
C19 C24 1.404(3) .
C20 C21 1.393(3) .
C20 C25 1.506(3) .
C21 C22 1.385(3) .
C22 C23 1.389(3) .
C22 C26 1.508(3) .
C23 C24 1.388(3) .
C24 C27 1.509(3) .
C28 C29 1.583(9) .
C28 C30 1.622(8) .
C28 C31 1.456(7) .
C28 C29A 1.448(8) .
C28 C30A 1.500(7) .
C28 C31A 1.620(8) .
C28 C30B 1.411(12) .
C28 C31B 1.509(9) .
C28 C29C 1.556(12) .
C28 C30C 1.401(12) .
C28 C31C 1.658(12) .
C32 C33 1.508(3) .
C33 C34 1.525(3) .
C34 C35 1.510(3) .
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
Co1 O2 C3 C2 -8.3(2)
Co1 O2 C3 C4 173.34(9)
Co1 O1 C1 C2 1.4(2)
Co1 O1 C1 C28 -178.07(12)
Co1 O3 C32 C33 -166.31(13)
Co1 O3 C35 C34 179.08(11)
O2 C3 C2 C1 0.5(3)
O2 C3 C4 C5 79.8(2)
O2 C3 C4 C9 -101.15(19)
O1 C1 C28 C29 73.7(5)
O1 C1 C28 C30 -38.7(5)
O1 C1 C28 C31 -162.9(5)
O1 C1 C28 C29A 103.1(6)
O1 C1 C28 C30A -20.5(5)
O1 C1 C28 C31A -137.9(4)
O1 C1 C28 C30B -55.0(7)
O1 C1 C28 C31B 167.5(5)
O1 C1 C28 C29C 130.9(6)
O1 C1 C28 C30C 4.1(8)
O1 C1 C28 C31C -118.9(6)
O3 C32 C33 C34 -1.6(2)
C3 C2 C1 O1 3.4(3)
C3 C2 C1 C28 -177.15(17)
C3 C4 C5 C6 175.15(15)
C3 C4 C5 C10 -7.3(2)
C3 C4 C9 C8 -175.46(15)
C3 C4 C9 C19 10.0(2)
C2 C3 C4 C5 -98.7(2)
C2 C3 C4 C9 80.3(2)
C2 C1 C28 C29 -105.8(5)
C2 C1 C28 C30 141.8(4)
C2 C1 C28 C31 17.6(6)
C2 C1 C28 C29A -76.4(6)
C2 C1 C28 C30A 160.0(5)
C2 C1 C28 C31A 42.6(5)
C2 C1 C28 C30B 125.5(7)
C2 C1 C28 C31B -12.0(6)
C2 C1 C28 C29C -48.6(7)
C2 C1 C28 C30C -175.4(7)
C2 C1 C28 C31C 61.6(6)
C4 C3 C2 C1 178.83(15)
C4 C5 C6 C7 1.5(3)
C4 C5 C10 C11 100.3(2)
C4 C5 C10 C15 -87.6(2)
C4 C9 C19 C20 -107.8(2)
C4 C9 C19 C24 80.4(2)
C5 C4 C9 C8 3.6(2)
C5 C4 C9 C19 -170.93(15)
C5 C6 C7 C8 1.2(3)
C5 C10 C11 C12 169.71(14)
C5 C10 C11 C16 -8.7(2)
C5 C10 C15 C14 -169.53(14)
C5 C10 C15 C18 9.2(2)
C6 C5 C10 C11 -82.1(2)
C6 C5 C10 C15 90.0(2)
C6 C7 C8 C9 -1.6(3)
C7 C8 C9 C4 -0.9(3)
C7 C8 C9 C19 174.07(17)
C8 C9 C19 C20 77.5(2)
C8 C9 C19 C24 -94.2(2)
C9 C4 C5 C6 -3.9(2)
C9 C4 C5 C10 173.68(15)
C9 C19 C20 C21 -170.94(15)
C9 C19 C20 C25 6.5(2)
C9 C19 C24 C23 168.23(15)
C9 C19 C24 C27 -10.4(2)
C10 C5 C6 C7 -176.28(17)
C10 C11 C12 C13 0.0(2)
C11 C10 C15 C14 2.6(2)
C11 C10 C15 C18 -178.61(15)
C11 C12 C13 C14 2.0(2)
C11 C12 C13 C17 -177.63(15)
C12 C13 C14 C15 -1.6(2)
C13 C14 C15 C10 -0.6(2)
C13 C14 C15 C18 -179.42(15)
C15 C10 C11 C12 -2.3(2)
C15 C10 C11 C16 179.28(15)
C16 C11 C12 C13 178.39(15)
C17 C13 C14 C15 177.97(15)
C19 C20 C21 C22 3.0(3)
C20 C19 C24 C23 -3.6(2)
C20 C19 C24 C27 177.72(15)
C20 C21 C22 C23 -3.7(3)
C20 C21 C22 C26 175.94(16)
C21 C22 C23 C24 0.6(3)
C22 C23 C24 C19 2.9(2)
C22 C23 C24 C27 -178.35(16)
C24 C19 C20 C21 0.7(2)
C24 C19 C20 C25 178.19(16)
C25 C20 C21 C22 -174.50(17)
C26 C22 C23 C24 -179.01(16)
C32 O3 C35 C34 31.1(2)
C32 C33 C34 C35 19.5(2)
C33 C34 C35 O3 -30.6(2)
C35 O3 C32 C33 -18.5(2)
