#------------------------------------------------------------------------------
#$Date: 2021-01-07 07:20:01 +0100 (jue 07 de ene de 2021) $
#$Revision: 260757 $
#$URL: svn://www.crystallography.net/cod/cif/7/70/57/7705794.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_7705794
loop_
_publ_author_name
'Mörtel, Max'
'Seller, Michael'
'Heinemann, Frank W.'
'Khusniyarov, Marat M.'
_publ_section_title
;
 A valence tautomeric cobalt-dioxolene complex with an anchoring group for
 prospective chemical grafting to metal oxides.
;
_journal_issue                   48
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              17532
_journal_page_last               17536
_journal_paper_doi               10.1039/d0dt03771k
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C49 H56 Co N2 O6'
_chemical_formula_sum            'C49 H56 Co N2 O6'
_chemical_formula_weight         827.88
_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
_audit_creation_date             2020-08-05
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-10-23 deposited with the CCDC.	2020-11-27 downloaded from the CCDC.
;
_cell_angle_alpha                98.739(2)
_cell_angle_beta                 94.709(2)
_cell_angle_gamma                105.380(2)
_cell_formula_units_Z            2
_cell_length_a                   10.6539(6)
_cell_length_b                   11.6692(6)
_cell_length_c                   17.9520(10)
_cell_measurement_reflns_used    9121
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.18
_cell_measurement_theta_min      2.18
_cell_volume                     2109.3(2)
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS, 2016)'
_computing_data_collection       'Bruker APEX3 (Bruker AXS, 2015)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS, 2016)'
_computing_molecular_graphics    'SHELXTL 6.12 (Bruker AXS, 2002)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELX XT 2014/5 (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker Kappa ImuS Duo Photon II CPAD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'Quazar focussing montel optics'
_diffrn_radiation_source         'ImuS high brilliance micro-focus tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0806
_diffrn_reflns_av_unetI/netI     0.0511
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            68512
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.100
_diffrn_reflns_theta_min         1.840
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.459
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6674
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1129 before and 0.0688 after correction.
The Ratio of minimum to maximum transmission is 0.8945.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.303
_exptl_crystal_description       plate
_exptl_crystal_F_000             878
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: toluene, diethyl ether'
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.075
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.622
_refine_diff_density_min         -0.389
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     536
_refine_ls_number_reflns         9304
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0763
_refine_ls_R_factor_gt           0.0526
_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)+(0.0294P)²+3.5862P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1095
_refine_ls_wR_factor_ref         0.1188
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7183
_reflns_number_total             9304
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt03771k2.cif
_cod_data_source_block           mmk2008_100k
_cod_depositor_comments
'Adding full bibliography for 7705793--7705795.cif.'
_cod_database_code               7705794
_shelx_shelxl_version_number     2018/3
_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   0.986
_shelx_estimated_absorpt_t_min   0.906
_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.a Secondary CH2 refined with riding coordinates:
 C48(H48A,H48B)
2.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C6(H6), C18(H18), C20(H20), C30(H30), C31(H31), C32(H32), C34(H34),
 C37(H37), C38(H38), C39(H39), C42(H42), C43(H43), C45(H45), C46(H46)
2.c Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C12(H12A,H12B,H12C),
 C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C22(H22A,H22B,H22C), C23(H23A,H23B,
 H23C), C24(H24A,H24B,H24C), C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C28(H28A,
 H28B,H28C), C49(H49A,H49B,H49C)
;
_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 0.77237(3) 0.54149(3) 0.65637(2) 0.01580(9) Uani 1 1 d . . . . .
O1 O 0.81730(17) 0.69442(16) 0.72180(10) 0.0199(4) Uani 1 1 d . . . . .
O2 O 0.60909(17) 0.51190(16) 0.69429(10) 0.0192(4) Uani 1 1 d . . . . .
O3 O 0.72014(17) 0.38267(15) 0.60112(10) 0.0181(4) Uani 1 1 d . . . . .
O4 O 0.83989(17) 0.48237(15) 0.73631(10) 0.0185(4) Uani 1 1 d . . . . .
O5 O 0.9396(2) 1.05385(19) 0.15532(12) 0.0335(5) Uani 1 1 d . . . . .
O6 O 0.8699(2) 1.17873(18) 0.23939(11) 0.0300(5) Uani 1 1 d . . . . .
N1 N 0.9389(2) 0.57916(19) 0.61616(12) 0.0169(4) Uani 1 1 d . . . . .
N2 N 0.7164(2) 0.61347(19) 0.57179(12) 0.0173(5) Uani 1 1 d . . . . .
C1 C 0.7421(3) 0.6857(2) 0.77488(15) 0.0206(6) Uani 1 1 d . . . . .
C2 C 0.6255(3) 0.5828(2) 0.76085(15) 0.0200(6) Uani 1 1 d . . . . .
C3 C 0.5381(3) 0.5641(2) 0.81673(15) 0.0213(6) Uani 1 1 d . . . . .
C4 C 0.5704(3) 0.6499(3) 0.88217(16) 0.0255(6) Uani 1 1 d . . . . .
H4 H 0.513592 0.639948 0.920268 0.031 Uiso 1 1 calc R . . . .
C5 C 0.6834(3) 0.7529(3) 0.89699(16) 0.0250(6) Uani 1 1 d . . . . .
C6 C 0.7666(3) 0.7689(2) 0.84253(15) 0.0240(6) Uani 1 1 d . . . . .
H6 H 0.841432 0.837388 0.851040 0.029 Uiso 1 1 calc R . . . .
C7 C 0.4163(3) 0.4548(3) 0.80313(16) 0.0243(6) Uani 1 1 d . . . . .
C8 C 0.3441(3) 0.4489(3) 0.87318(18) 0.0332(7) Uani 1 1 d . . . . .
H8A H 0.404143 0.446455 0.916902 0.050 Uiso 1 1 calc GR . . . .
H8B H 0.269405 0.375933 0.863638 0.050 Uiso 1 1 calc GR . . . .
H8C H 0.312285 0.520405 0.883919 0.050 Uiso 1 1 calc GR . . . .
C9 C 0.4510(3) 0.3352(3) 0.78254(18) 0.0289(7) Uani 1 1 d . . . . .
H9A H 0.492644 0.335004 0.735863 0.043 Uiso 1 1 calc GR . . . .
H9B H 0.370746 0.267626 0.774597 0.043 Uiso 1 1 calc GR . . . .
H9C H 0.511610 0.326555 0.824027 0.043 Uiso 1 1 calc GR . . . .
C10 C 0.3230(3) 0.4675(3) 0.73662(17) 0.0282(6) Uani 1 1 d . . . . .
H10A H 0.299362 0.543171 0.749221 0.042 Uiso 1 1 calc GR . . . .
H10B H 0.243445 0.399199 0.727598 0.042 Uiso 1 1 calc GR . . . .
H10C H 0.366897 0.468348 0.690736 0.042 Uiso 1 1 calc GR . . . .
C11 C 0.7191(3) 0.8373(3) 0.97409(17) 0.0342(7) Uani 1 1 d . . . . .
C12 C 0.7755(5) 0.9670(3) 0.9644(2) 0.0538(11) Uani 1 1 d . . . . .
H12A H 0.707160 0.994316 0.938521 0.081 Uiso 1 1 calc GR . . . .
H12B H 0.848424 0.972019 0.933938 0.081 Uiso 1 1 calc GR . . . .
H12C H 0.807474 1.018484 1.014387 0.081 Uiso 1 1 calc GR . . . .
C13 C 0.6052(4) 0.8269(4) 1.0196(2) 0.0548(10) Uani 1 1 d . . . . .
H13A H 0.536361 0.852808 0.993074 0.082 Uiso 1 1 calc GR . . . .
H13B H 0.634927 0.878322 1.069810 0.082 Uiso 1 1 calc GR . . . .
H13C H 0.570103 0.742662 1.025606 0.082 Uiso 1 1 calc GR . . . .
C14 C 0.8301(4) 0.8011(4) 1.0185(2) 0.0502(10) Uani 1 1 d . . . . .
H14A H 0.854923 0.851994 1.069036 0.075 Uiso 1 1 calc GR . . . .
H14B H 0.906636 0.812305 0.990685 0.075 Uiso 1 1 calc GR . . . .
H14C H 0.798655 0.716116 1.023612 0.075 Uiso 1 1 calc GR . . . .
C15 C 0.7157(2) 0.3091(2) 0.65279(15) 0.0178(5) Uani 1 1 d . . . . .
C16 C 0.7813(2) 0.3624(2) 0.72626(15) 0.0182(5) Uani 1 1 d . . . . .
C17 C 0.7822(2) 0.2928(2) 0.78360(15) 0.0181(5) Uani 1 1 d . . . . .
C18 C 0.7160(3) 0.1696(2) 0.76357(16) 0.0209(6) Uani 1 1 d . . . . .
H18 H 0.716872 0.120395 0.801080 0.025 Uiso 1 1 calc R . . . .
C19 C 0.6487(3) 0.1149(2) 0.69133(16) 0.0215(6) Uani 1 1 d . . . . .
C20 C 0.6495(3) 0.1860(2) 0.63530(15) 0.0188(5) Uani 1 1 d . . . . .
H20 H 0.605404 0.150835 0.585624 0.023 Uiso 1 1 calc R . . . .
C21 C 0.8544(3) 0.3516(3) 0.86372(15) 0.0232(6) Uani 1 1 d . . . . .
C22 C 1.0010(3) 0.4041(3) 0.85840(16) 0.0255(6) Uani 1 1 d . . . . .
H22A H 1.012109 0.467282 0.827268 0.038 Uiso 1 1 calc GR . . . .
H22B H 1.036239 0.339739 0.835060 0.038 Uiso 1 1 calc GR . . . .
H22C H 1.048051 0.438699 0.909488 0.038 Uiso 1 1 calc GR . . . .
C23 C 0.8001(3) 0.4527(3) 0.89921(16) 0.0299(7) Uani 1 1 d . . . . .
H23A H 0.810536 0.514664 0.867168 0.045 Uiso 1 1 calc GR . . . .
H23B H 0.848028 0.488781 0.949929 0.045 Uiso 1 1 calc GR . . . .
H23C H 0.706732 0.419597 0.903329 0.045 Uiso 1 1 calc GR . . . .
C24 C 0.8430(3) 0.2599(3) 0.91733(17) 0.0299(7) Uani 1 1 d . . . . .
H24A H 0.892391 0.300267 0.967104 0.045 Uiso 1 1 calc GR . . . .
H24B H 0.878869 0.194681 0.896126 0.045 Uiso 1 1 calc GR . . . .
H24C H 0.750482 0.226175 0.923062 0.045 Uiso 1 1 calc GR . . . .
C25 C 0.5762(3) -0.0208(2) 0.67554(17) 0.0297(7) Uani 1 1 d . . . . .
C26 C 0.4829(4) -0.0504(3) 0.7354(2) 0.0530(11) Uani 1 1 d . . . . .
H26A H 0.433830 -0.136227 0.723389 0.080 Uiso 1 1 calc GR . . . .
H26B H 0.421322 -0.001170 0.735147 0.080 Uiso 1 1 calc GR . . . .
H26C H 0.534012 -0.032754 0.785789 0.080 Uiso 1 1 calc GR . . . .
C27 C 0.6761(4) -0.0924(3) 0.6789(2) 0.0496(10) Uani 1 1 d . . . . .
H27A H 0.630270 -0.178898 0.670397 0.074 Uiso 1 1 calc GR . . . .
H27B H 0.729097 -0.068407 0.728908 0.074 Uiso 1 1 calc GR . . . .
H27C H 0.733431 -0.076033 0.639432 0.074 Uiso 1 1 calc GR . . . .
C28 C 0.4925(3) -0.0617(3) 0.59769(18) 0.0325(7) Uani 1 1 d . . . . .
H28A H 0.549740 -0.052642 0.557659 0.049 Uiso 1 1 calc GR . . . .
H28B H 0.432056 -0.012046 0.593325 0.049 Uiso 1 1 calc GR . . . .
H28C H 0.442133 -0.146687 0.592256 0.049 Uiso 1 1 calc GR . . . .
C29 C 0.9400(2) 0.6442(2) 0.55960(14) 0.0160(5) Uani 1 1 d . . . . .
C30 C 1.0474(3) 0.5498(2) 0.63708(15) 0.0209(6) Uani 1 1 d . . . . .
H30 H 1.047485 0.502953 0.675983 0.025 Uiso 1 1 calc R . . . .
C31 C 1.1608(3) 0.5864(3) 0.60307(15) 0.0228(6) Uani 1 1 d . . . . .
H31 H 1.236925 0.564317 0.619213 0.027 Uiso 1 1 calc R . . . .
C32 C 1.1640(3) 0.6538(2) 0.54662(15) 0.0205(6) Uani 1 1 d . . . . .
H32 H 1.241812 0.679276 0.523934 0.025 Uiso 1 1 calc R . . . .
C33 C 1.0495(2) 0.6845(2) 0.52288(14) 0.0170(5) Uani 1 1 d . . . . .
C34 C 1.0384(3) 0.7544(2) 0.46482(15) 0.0196(5) Uani 1 1 d . . . . .
H34 H 1.113292 0.784632 0.440706 0.023 Uiso 1 1 calc R . . . .
C35 C 0.9239(3) 0.7793(2) 0.44291(14) 0.0178(5) Uani 1 1 d . . . . .
C36 C 0.8064(3) 0.7283(2) 0.47648(15) 0.0184(5) Uani 1 1 d . . . . .
C37 C 0.6779(3) 0.7315(2) 0.45199(15) 0.0199(6) Uani 1 1 d . . . . .
H37 H 0.662976 0.770755 0.410883 0.024 Uiso 1 1 calc R . . . .
C38 C 0.5749(3) 0.6777(2) 0.48775(15) 0.0208(6) Uani 1 1 d . . . . .
H38 H 0.488228 0.678370 0.470944 0.025 Uiso 1 1 calc R . . . .
C39 C 0.5982(3) 0.6217(2) 0.54914(15) 0.0190(5) Uani 1 1 d . . . . .
H39 H 0.526995 0.588752 0.575321 0.023 Uiso 1 1 calc R . . . .
C40 C 0.8182(2) 0.6647(2) 0.53568(14) 0.0159(5) Uani 1 1 d . . . . .
C41 C 0.9199(3) 0.8580(2) 0.38560(15) 0.0203(6) Uani 1 1 d . . . . .
C42 C 0.9742(3) 0.8386(2) 0.31853(16) 0.0235(6) Uani 1 1 d . . . . .
H42 H 1.014144 0.774931 0.309323 0.028 Uiso 1 1 calc R . . . .
C43 C 0.9699(3) 0.9125(3) 0.26498(16) 0.0270(6) Uani 1 1 d . . . . .
H43 H 1.005778 0.897832 0.218906 0.032 Uiso 1 1 calc R . . . .
C44 C 0.9140(3) 1.0073(2) 0.27796(16) 0.0232(6) Uani 1 1 d . . . . .
C45 C 0.8636(3) 1.0294(2) 0.34596(16) 0.0245(6) Uani 1 1 d . . . . .
H45 H 0.827623 1.095608 0.356064 0.029 Uiso 1 1 calc R . . . .
C46 C 0.8658(3) 0.9552(2) 0.39901(16) 0.0232(6) Uani 1 1 d . . . . .
H46 H 0.830208 0.970324 0.445103 0.028 Uiso 1 1 calc R . . . .
C47 C 0.9096(3) 1.0815(3) 0.21760(16) 0.0267(6) Uani 1 1 d . . . . .
C48 C 0.8693(4) 1.2572(3) 0.18330(18) 0.0367(8) Uani 1 1 d . . . . .
H48A H 0.937581 1.250648 0.149991 0.044 Uiso 1 1 calc R . . . .
H48B H 0.890414 1.342196 0.209679 0.044 Uiso 1 1 calc R . . . .
C49 C 0.7392(4) 1.2235(3) 0.1363(2) 0.0429(9) Uani 1 1 d . . . . .
H49A H 0.719380 1.140063 0.109045 0.064 Uiso 1 1 calc GR . . . .
H49B H 0.740833 1.277880 0.099634 0.064 Uiso 1 1 calc GR . . . .
H49C H 0.671598 1.230142 0.169247 0.064 Uiso 1 1 calc GR . . . .
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'
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'
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
_geom_angle_publ_flag
O1 Co1 N1 92.10(8) . . ?
O1 Co1 N2 90.23(8) . . ?
O2 Co1 O1 86.23(8) . . ?
O2 Co1 N1 177.19(9) . . ?
O2 Co1 N2 94.68(8) . . ?
O3 Co1 O1 173.42(8) . . ?
O3 Co1 O2 89.10(8) . . ?
O3 Co1 N1 92.75(8) . . ?
O3 Co1 N2 94.76(8) . . ?
O4 Co1 O1 87.50(8) . . ?
O4 Co1 O2 89.63(8) . . ?
O4 Co1 O3 87.85(8) . . ?
O4 Co1 N1 92.55(8) . . ?
O4 Co1 N2 174.98(9) . . ?
N1 Co1 N2 83.06(9) . . ?
C1 O1 Co1 107.65(16) . . ?
C2 O2 Co1 107.84(16) . . ?
C15 O3 Co1 106.40(15) . . ?
C16 O4 Co1 108.14(15) . . ?
C47 O6 C48 115.5(2) . . ?
C29 N1 Co1 113.06(17) . . ?
C30 N1 Co1 128.51(18) . . ?
C30 N1 C29 118.4(2) . . ?
C39 N2 Co1 129.09(18) . . ?
C39 N2 C40 118.5(2) . . ?
C40 N2 Co1 112.36(17) . . ?
O1 C1 C2 116.5(2) . . ?
O1 C1 C6 123.7(2) . . ?
C6 C1 C2 119.7(3) . . ?
O2 C2 C1 115.0(2) . . ?
O2 C2 C3 124.4(2) . . ?
C3 C2 C1 120.6(2) . . ?
C2 C3 C7 121.0(2) . . ?
C4 C3 C2 115.8(3) . . ?
C4 C3 C7 123.2(3) . . ?
C3 C4 H4 117.6 . . ?
C3 C4 C5 124.8(3) . . ?
C5 C4 H4 117.6 . . ?
C4 C5 C11 121.4(3) . . ?
C6 C5 C4 118.5(3) . . ?
C6 C5 C11 119.9(3) . . ?
C1 C6 H6 119.7 . . ?
C5 C6 C1 120.6(3) . . ?
C5 C6 H6 119.7 . . ?
C3 C7 C9 112.0(2) . . ?
C3 C7 C10 108.1(2) . . ?
C8 C7 C3 111.4(2) . . ?
C8 C7 C9 108.1(2) . . ?
C8 C7 C10 108.5(2) . . ?
C9 C7 C10 108.6(2) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C5 C11 C14 106.6(3) . . ?
C12 C11 C5 110.6(3) . . ?
C12 C11 C14 107.1(3) . . ?
C13 C11 C5 112.9(3) . . ?
C13 C11 C12 110.5(3) . . ?
C13 C11 C14 109.0(3) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
O3 C15 C16 116.8(2) . . ?
O3 C15 C20 122.4(2) . . ?
C20 C15 C16 120.8(2) . . ?
O4 C16 C15 115.1(2) . . ?
O4 C16 C17 124.1(2) . . ?
C17 C16 C15 120.8(2) . . ?
C16 C17 C21 120.5(2) . . ?
C18 C17 C16 116.7(2) . . ?
C18 C17 C21 122.8(2) . . ?
C17 C18 H18 118.2 . . ?
C17 C18 C19 123.6(2) . . ?
C19 C18 H18 118.2 . . ?
C18 C19 C25 119.6(2) . . ?
C20 C19 C18 118.6(2) . . ?
C20 C19 C25 121.8(2) . . ?
C15 C20 C19 119.6(2) . . ?
C15 C20 H20 120.2 . . ?
C19 C20 H20 120.2 . . ?
C22 C21 C17 109.1(2) . . ?
C23 C21 C17 111.2(2) . . ?
C23 C21 C22 109.0(2) . . ?
C23 C21 C24 108.0(2) . . ?
C24 C21 C17 112.0(2) . . ?
C24 C21 C22 107.4(2) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C19 C25 C26 110.1(3) . . ?
C27 C25 C19 109.1(3) . . ?
C27 C25 C26 109.4(3) . . ?
C27 C25 C28 108.6(3) . . ?
C28 C25 C19 112.6(2) . . ?
C28 C25 C26 107.0(3) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N1 C29 C33 123.7(2) . . ?
N1 C29 C40 115.8(2) . . ?
C33 C29 C40 120.4(2) . . ?
N1 C30 H30 119.3 . . ?
N1 C30 C31 121.3(2) . . ?
C31 C30 H30 119.3 . . ?
C30 C31 H31 119.6 . . ?
C32 C31 C30 120.9(3) . . ?
C32 C31 H31 119.6 . . ?
C31 C32 H32 120.7 . . ?
C31 C32 C33 118.7(3) . . ?
C33 C32 H32 120.7 . . ?
C29 C33 C32 116.9(2) . . ?
C29 C33 C34 118.2(2) . . ?
C32 C33 C34 124.9(2) . . ?
C33 C34 H34 118.8 . . ?
C35 C34 C33 122.4(2) . . ?
C35 C34 H34 118.8 . . ?
C34 C35 C36 119.4(2) . . ?
C34 C35 C41 120.1(2) . . ?
C36 C35 C41 120.4(2) . . ?
C37 C36 C35 125.7(2) . . ?
C40 C36 C35 118.2(2) . . ?
C40 C36 C37 116.0(2) . . ?
C36 C37 H37 120.1 . . ?
C38 C37 C36 119.9(2) . . ?
C38 C37 H37 120.1 . . ?
C37 C38 H38 120.2 . . ?
C37 C38 C39 119.7(2) . . ?
C39 C38 H38 120.2 . . ?
N2 C39 C38 122.0(2) . . ?
N2 C39 H39 119.0 . . ?
C38 C39 H39 119.0 . . ?
N2 C40 C29 115.0(2) . . ?
N2 C40 C36 123.9(2) . . ?
C36 C40 C29 121.0(2) . . ?
C42 C41 C35 120.2(2) . . ?
C42 C41 C46 118.9(2) . . ?
C46 C41 C35 120.9(2) . . ?
C41 C42 H42 120.0 . . ?
C43 C42 C41 120.0(3) . . ?
C43 C42 H42 120.0 . . ?
C42 C43 H43 119.6 . . ?
C44 C43 C42 120.9(3) . . ?
C44 C43 H43 119.6 . . ?
C43 C44 C45 119.3(3) . . ?
C43 C44 C47 118.4(3) . . ?
C45 C44 C47 122.4(3) . . ?
C44 C45 H45 119.9 . . ?
C46 C45 C44 120.1(3) . . ?
C46 C45 H45 119.9 . . ?
C41 C46 H46 119.6 . . ?
C45 C46 C41 120.8(3) . . ?
C45 C46 H46 119.6 . . ?
O5 C47 O6 124.4(3) . . ?
O5 C47 C44 122.1(3) . . ?
O6 C47 C44 113.4(2) . . ?
O6 C48 H48A 109.4 . . ?
O6 C48 H48B 109.4 . . ?
O6 C48 C49 111.0(3) . . ?
H48A C48 H48B 108.0 . . ?
C49 C48 H48A 109.4 . . ?
C49 C48 H48B 109.4 . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O1 1.9002(19) . ?
Co1 O2 1.8857(18) . ?
Co1 O3 1.8793(18) . ?
Co1 O4 1.8567(18) . ?
Co1 N1 1.938(2) . ?
Co1 N2 1.968(2) . ?
O1 C1 1.293(3) . ?
O2 C2 1.316(3) . ?
O3 C15 1.351(3) . ?
O4 C16 1.350(3) . ?
O5 C47 1.208(3) . ?
O6 C47 1.329(4) . ?
O6 C48 1.461(3) . ?
N1 C29 1.356(3) . ?
N1 C30 1.331(3) . ?
N2 C39 1.324(3) . ?
N2 C40 1.358(3) . ?
C1 C2 1.454(4) . ?
C1 C6 1.394(4) . ?
C2 C3 1.426(4) . ?
C3 C4 1.376(4) . ?
C3 C7 1.531(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.431(4) . ?
C5 C6 1.374(4) . ?
C5 C11 1.527(4) . ?
C6 H6 0.9500 . ?
C7 C8 1.528(4) . ?
C7 C9 1.536(4) . ?
C7 C10 1.541(4) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.515(5) . ?
C11 C13 1.507(5) . ?
C11 C14 1.557(5) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.408(4) . ?
C15 C20 1.396(4) . ?
C16 C17 1.406(4) . ?
C17 C18 1.399(4) . ?
C17 C21 1.539(4) . ?
C18 H18 0.9500 . ?
C18 C19 1.399(4) . ?
C19 C20 1.397(4) . ?
C19 C25 1.537(4) . ?
C20 H20 0.9500 . ?
C21 C22 1.535(4) . ?
C21 C23 1.526(4) . ?
C21 C24 1.532(4) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.539(5) . ?
C25 C27 1.521(5) . ?
C25 C28 1.531(4) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C33 1.395(4) . ?
C29 C40 1.425(4) . ?
C30 H30 0.9500 . ?
C30 C31 1.394(4) . ?
C31 H31 0.9500 . ?
C31 C32 1.371(4) . ?
C32 H32 0.9500 . ?
C32 C33 1.412(4) . ?
C33 C34 1.434(4) . ?
C34 H34 0.9500 . ?
C34 C35 1.367(4) . ?
C35 C36 1.457(4) . ?
C35 C41 1.485(3) . ?
C36 C37 1.415(4) . ?
C36 C40 1.401(3) . ?
C37 H37 0.9500 . ?
C37 C38 1.372(4) . ?
C38 H38 0.9500 . ?
C38 C39 1.401(4) . ?
C39 H39 0.9500 . ?
C41 C42 1.392(4) . ?
C41 C46 1.401(4) . ?
C42 H42 0.9500 . ?
C42 C43 1.391(4) . ?
C43 H43 0.9500 . ?
C43 C44 1.389(4) . ?
C44 C45 1.389(4) . ?
C44 C47 1.491(4) . ?
C45 H45 0.9500 . ?
C45 C46 1.384(4) . ?
C46 H46 0.9500 . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C48 C49 1.485(5) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 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
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Co1 O1 C1 C2 -16.8(3) . . . . ?
Co1 O1 C1 C6 164.0(2) . . . . ?
Co1 O2 C2 C1 19.1(3) . . . . ?
Co1 O2 C2 C3 -161.1(2) . . . . ?
Co1 O3 C15 C16 -16.7(3) . . . . ?
Co1 O3 C15 C20 163.2(2) . . . . ?
Co1 O4 C16 C15 15.9(3) . . . . ?
Co1 O4 C16 C17 -163.5(2) . . . . ?
Co1 N1 C29 C33 178.5(2) . . . . ?
Co1 N1 C29 C40 -4.9(3) . . . . ?
Co1 N1 C30 C31 -178.7(2) . . . . ?
Co1 N2 C39 C38 179.19(19) . . . . ?
Co1 N2 C40 C29 7.0(3) . . . . ?
Co1 N2 C40 C36 -176.1(2) . . . . ?
O1 Co1 O2 C2 -22.79(16) . . . . ?
O1 Co1 O4 C16 154.83(16) . . . . ?
O1 C1 C2 O2 -1.5(3) . . . . ?
O1 C1 C2 C3 178.7(2) . . . . ?
O1 C1 C6 C5 -179.0(3) . . . . ?
O2 Co1 O3 C15 -69.11(16) . . . . ?
O2 Co1 O4 C16 68.59(16) . . . . ?
O2 C2 C3 C4 -178.5(2) . . . . ?
O2 C2 C3 C7 1.3(4) . . . . ?
O3 Co1 O2 C2 152.58(16) . . . . ?
O3 Co1 O4 C16 -20.52(16) . . . . ?
O3 C15 C16 O4 0.8(3) . . . . ?
O3 C15 C16 C17 -179.8(2) . . . . ?
O3 C15 C20 C19 180.0(2) . . . . ?
O4 Co1 O2 C2 64.72(16) . . . . ?
O4 Co1 O3 C15 20.56(16) . . . . ?
O4 C16 C17 C18 179.7(2) . . . . ?
O4 C16 C17 C21 -0.8(4) . . . . ?
N1 Co1 O3 C15 113.01(16) . . . . ?
N1 Co1 O4 C16 -113.18(17) . . . . ?
N1 C29 C33 C32 0.5(4) . . . . ?
N1 C29 C33 C34 -178.9(2) . . . . ?
N1 C29 C40 N2 -1.5(3) . . . . ?
N1 C29 C40 C36 -178.5(2) . . . . ?
N1 C30 C31 C32 -0.2(4) . . . . ?
N2 Co1 O2 C2 -112.72(16) . . . . ?
N2 Co1 O3 C15 -163.73(16) . . . . ?
C1 C2 C3 C4 1.3(4) . . . . ?
C1 C2 C3 C7 -178.9(2) . . . . ?
C2 C1 C6 C5 1.8(4) . . . . ?
C2 C3 C4 C5 -0.4(4) . . . . ?
C2 C3 C7 C8 175.6(2) . . . . ?
C2 C3 C7 C9 54.4(3) . . . . ?
C2 C3 C7 C10 -65.2(3) . . . . ?
C3 C4 C5 C6 0.1(4) . . . . ?
C3 C4 C5 C11 -174.1(3) . . . . ?
C4 C3 C7 C8 -4.6(4) . . . . ?
C4 C3 C7 C9 -125.9(3) . . . . ?
C4 C3 C7 C10 114.5(3) . . . . ?
C4 C5 C6 C1 -0.9(4) . . . . ?
C4 C5 C11 C12 -143.8(3) . . . . ?
C4 C5 C11 C13 -19.5(4) . . . . ?
C4 C5 C11 C14 100.1(3) . . . . ?
C6 C1 C2 O2 177.8(2) . . . . ?
C6 C1 C2 C3 -2.1(4) . . . . ?
C6 C5 C11 C12 42.0(4) . . . . ?
C6 C5 C11 C13 166.3(3) . . . . ?
C6 C5 C11 C14 -74.1(3) . . . . ?
C7 C3 C4 C5 179.8(3) . . . . ?
C11 C5 C6 C1 173.5(3) . . . . ?
C15 C16 C17 C18 0.4(4) . . . . ?
C15 C16 C17 C21 179.9(2) . . . . ?
C16 C15 C20 C19 -0.1(4) . . . . ?
C16 C17 C18 C19 -1.3(4) . . . . ?
C16 C17 C21 C22 -61.3(3) . . . . ?
C16 C17 C21 C23 59.0(3) . . . . ?
C16 C17 C21 C24 179.9(2) . . . . ?
C17 C18 C19 C20 1.5(4) . . . . ?
C17 C18 C19 C25 -178.5(3) . . . . ?
C18 C17 C21 C22 118.1(3) . . . . ?
C18 C17 C21 C23 -121.6(3) . . . . ?
C18 C17 C21 C24 -0.7(4) . . . . ?
C18 C19 C20 C15 -0.7(4) . . . . ?
C18 C19 C25 C26 52.7(4) . . . . ?
C18 C19 C25 C27 -67.4(4) . . . . ?
C18 C19 C25 C28 172.0(3) . . . . ?
C20 C15 C16 O4 -179.1(2) . . . . ?
C20 C15 C16 C17 0.3(4) . . . . ?
C20 C19 C25 C26 -127.3(3) . . . . ?
C20 C19 C25 C27 112.7(3) . . . . ?
C20 C19 C25 C28 -8.0(4) . . . . ?
C21 C17 C18 C19 179.3(3) . . . . ?
C25 C19 C20 C15 179.3(3) . . . . ?
C29 N1 C30 C31 1.2(4) . . . . ?
C29 C33 C34 C35 -2.1(4) . . . . ?
C30 N1 C29 C33 -1.4(4) . . . . ?
C30 N1 C29 C40 175.3(2) . . . . ?
C30 C31 C32 C33 -0.7(4) . . . . ?
C31 C32 C33 C29 0.5(4) . . . . ?
C31 C32 C33 C34 179.9(3) . . . . ?
C32 C33 C34 C35 178.5(3) . . . . ?
C33 C29 C40 N2 175.2(2) . . . . ?
C33 C29 C40 C36 -1.7(4) . . . . ?
C33 C34 C35 C36 -3.2(4) . . . . ?
C33 C34 C35 C41 176.5(2) . . . . ?
C34 C35 C36 C37 -170.4(3) . . . . ?
C34 C35 C36 C40 6.0(4) . . . . ?
C34 C35 C41 C42 47.7(4) . . . . ?
C34 C35 C41 C46 -130.1(3) . . . . ?
C35 C36 C37 C38 178.7(3) . . . . ?
C35 C36 C40 N2 179.7(2) . . . . ?
C35 C36 C40 C29 -3.6(4) . . . . ?
C35 C41 C42 C43 179.9(3) . . . . ?
C35 C41 C46 C45 179.2(3) . . . . ?
C36 C35 C41 C42 -132.6(3) . . . . ?
C36 C35 C41 C46 49.6(4) . . . . ?
C36 C37 C38 C39 1.1(4) . . . . ?
C37 C36 C40 N2 -3.5(4) . . . . ?
C37 C36 C40 C29 173.2(2) . . . . ?
C37 C38 C39 N2 -3.5(4) . . . . ?
C39 N2 C40 C29 -175.6(2) . . . . ?
C39 N2 C40 C36 1.3(4) . . . . ?
C40 N2 C39 C38 2.3(4) . . . . ?
C40 C29 C33 C32 -176.0(2) . . . . ?
C40 C29 C33 C34 4.6(4) . . . . ?
C40 C36 C37 C38 2.2(4) . . . . ?
C41 C35 C36 C37 9.9(4) . . . . ?
C41 C35 C36 C40 -173.7(2) . . . . ?
C41 C42 C43 C44 1.1(4) . . . . ?
C42 C41 C46 C45 1.3(4) . . . . ?
C42 C43 C44 C45 1.0(4) . . . . ?
C42 C43 C44 C47 -178.6(3) . . . . ?
C43 C44 C45 C46 -1.9(4) . . . . ?
C43 C44 C47 O5 8.3(4) . . . . ?
C43 C44 C47 O6 -171.9(3) . . . . ?
C44 C45 C46 C41 0.8(4) . . . . ?
C45 C44 C47 O5 -171.3(3) . . . . ?
C45 C44 C47 O6 8.6(4) . . . . ?
C46 C41 C42 C43 -2.3(4) . . . . ?
C47 O6 C48 C49 92.1(3) . . . . ?
C47 C44 C45 C46 177.6(3) . . . . ?
C48 O6 C47 O5 -2.6(4) . . . . ?
C48 O6 C47 C44 177.5(2) . . . . ?
