#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/99/1519928.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_1519928
loop_
_publ_author_name
'Witt, Alexander'
'Heinemann, Frank W.'
'Khusniyarov, Marat M.'
_publ_section_title
;
 Bidirectional photoswitching of magnetic properties at room temperature:
 ligand-driven light-induced valence tautomerism
;
_journal_issue                   8
_journal_name_full               'Chem. Sci.'
_journal_page_first              4599
_journal_paper_doi               10.1039/C5SC00130G
_journal_volume                  6
_journal_year                    2015
_chemical_formula_moiety         'C54 H62 Co N2 O4'
_chemical_formula_sum            'C54 H62 Co N2 O4'
_chemical_formula_weight         861.99
_chemical_name_systematic
; 
 ? 
;
_chemical_properties_physical    Air-sensitive
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2014-11-07 deposited with the CCDC.
2015-05-22 downloaded from the CCDC.
;
_cell_angle_alpha                104.002(5)
_cell_angle_beta                 102.270(5)
_cell_angle_gamma                101.408(5)
_cell_formula_units_Z            1
_cell_length_a                   9.8997(9)
_cell_length_b                   10.8120(10)
_cell_length_c                   12.1278(11)
_cell_measurement_reflns_used    9939
_cell_measurement_temperature    305(2)
_cell_measurement_theta_max      24.84
_cell_measurement_theta_min      2.27
_cell_volume                     1187.5(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'SHELXTL 6.12 (Bruker AXS, 2002)'
_computing_publication_material  'SHELXTL 6.12 (Bruker AXS, 2002)'
_computing_structure_refinement  'SHELXTL 6.12 (Bruker AXS, 2002)'
_computing_structure_solution    'SHELXTL 6.12 (Bruker AXS, 2002)'
_diffrn_ambient_temperature      305(2)
_diffrn_detector_area_resol_mean 83.33
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker Smart APEX II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0508
_diffrn_reflns_av_sigmaI/netI    0.0254
_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       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            56490
_diffrn_reflns_theta_full        28.09
_diffrn_reflns_theta_max         28.09
_diffrn_reflns_theta_min         1.80
_exptl_absorpt_coefficient_mu    0.407
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.702
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker-AXS, 2008'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.205
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             459
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: toluene'
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.338
_refine_diff_density_min         -0.279
_refine_diff_density_rms         0.037
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     441
_refine_ls_number_reflns         5742
_refine_ls_number_restraints     93
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0518
_refine_ls_R_factor_gt           0.0354
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0401P)²+0.2938P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0825
_refine_ls_wR_factor_ref         0.0917
_reflns_number_gt                4688
_reflns_number_total             5742
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5sc00130g2.cif
_cod_data_source_block           aw1402_305k_2
_cod_depositor_comments
'Adding full bibliography for 1519926--1519929.cif.'
_cod_original_cell_volume        1187.49(19)
_cod_original_sg_symbol_Hall     -P1
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1519928
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.5000 0.5000 0.5000 0.03585(9) Uani 1 2 d S . .
O1 O 0.62677(10) 0.55707(10) 0.41540(9) 0.0403(2) Uani 1 1 d . B .
O2 O 0.40254(10) 0.35970(9) 0.36113(8) 0.0376(2) Uani 1 1 d . B .
C1 C 0.59383(14) 0.47142(13) 0.30894(12) 0.0336(3) Uani 1 1 d . . .
C2 C 0.67450(15) 0.48281(14) 0.22894(13) 0.0379(3) Uani 1 1 d . B .
H2A H 0.7584 0.5536 0.2509 0.045 Uiso 1 1 calc R . .
C3 C 0.63360(15) 0.39214(14) 0.11800(12) 0.0357(3) Uani 1 1 d . . .
C4 C 0.50783(15) 0.28917(14) 0.08831(12) 0.0373(3) Uani 1 1 d . B .
H4A H 0.4794 0.2273 0.0118 0.045 Uiso 1 1 calc R . .
C5 C 0.42314(14) 0.27246(13) 0.16347(12) 0.0336(3) Uani 1 1 d . . .
C6 C 0.46889(14) 0.36456(13) 0.27775(12) 0.0319(3) Uani 1 1 d . B .
C7 C 0.72126(17) 0.40007(15) 0.02874(14) 0.0429(3) Uani 1 1 d . A .
C8 C 0.7869(10) 0.2853(7) 0.0089(8) 0.087(2) Uani 0.688(13) 1 d PU A 1
H8A H 0.7110 0.2024 -0.0188 0.131 Uiso 0.688(13) 1 calc PR A 1
H8B H 0.8528 0.2893 0.0832 0.131 Uiso 0.688(13) 1 calc PR A 1
H8C H 0.8395 0.2894 -0.0506 0.131 Uiso 0.688(13) 1 calc PR A 1
C9 C 0.6238(5) 0.3976(7) -0.0904(4) 0.0682(13) Uani 0.688(13) 1 d PU A 1
H9A H 0.5818 0.4730 -0.0781 0.102 Uiso 0.688(13) 1 calc PR A 1
H9B H 0.5470 0.3152 -0.1217 0.102 Uiso 0.688(13) 1 calc PR A 1
H9C H 0.6808 0.4030 -0.1468 0.102 Uiso 0.688(13) 1 calc PR A 1
C10 C 0.8402(7) 0.5291(8) 0.0667(7) 0.082(2) Uani 0.688(13) 1 d PU A 1
H10A H 0.7995 0.6044 0.0868 0.122 Uiso 0.688(13) 1 calc PR A 1
H10B H 0.8832 0.5343 0.0018 0.122 Uiso 0.688(13) 1 calc PR A 1
H10C H 0.9138 0.5311 0.1359 0.122 Uiso 0.688(13) 1 calc PR A 1
C8A C 0.8433(18) 0.338(2) 0.0666(16) 0.090(4) Uani 0.312(13) 1 d PU A 2
H8AA H 0.9013 0.3888 0.1469 0.136 Uiso 0.312(13) 1 calc PR A 2
H8AB H 0.9037 0.3377 0.0122 0.136 Uiso 0.312(13) 1 calc PR A 2
H8AC H 0.8028 0.2466 0.0648 0.136 Uiso 0.312(13) 1 calc PR A 2
C9A C 0.6373(14) 0.322(2) -0.0964(9) 0.095(5) Uani 0.312(13) 1 d PU A 2
H9AA H 0.5444 0.3424 -0.1144 0.142 Uiso 0.312(13) 1 calc PR A 2
H9AB H 0.6220 0.2273 -0.1051 0.142 Uiso 0.312(13) 1 calc PR A 2
H9AC H 0.6908 0.3452 -0.1510 0.142 Uiso 0.312(13) 1 calc PR A 2
C10A C 0.784(2) 0.5393(17) 0.0416(18) 0.090(5) Uani 0.312(13) 1 d PU A 2
H10D H 0.7069 0.5841 0.0311 0.136 Uiso 0.312(13) 1 calc PR A 2
H10E H 0.8352 0.5452 -0.0183 0.136 Uiso 0.312(13) 1 calc PR A 2
H10F H 0.8501 0.5816 0.1205 0.136 Uiso 0.312(13) 1 calc PR A 2
C11 C 0.28568(16) 0.16143(14) 0.12678(13) 0.0422(3) Uani 1 1 d . B .
C12 C 0.2527(2) 0.0771(2) -0.00170(16) 0.0754(7) Uani 1 1 d . . .
H12A H 0.2405 0.1328 -0.0541 0.113 Uiso 1 1 calc R B .
H12B H 0.1644 0.0067 -0.0215 0.113 Uiso 1 1 calc R . .
H12C H 0.3321 0.0379 -0.0118 0.113 Uiso 1 1 calc R . .
C13 C 0.2997(2) 0.07101(17) 0.20569(17) 0.0585(5) Uani 1 1 d . . .
H13A H 0.3203 0.1230 0.2885 0.088 Uiso 1 1 calc R B .
H13B H 0.3780 0.0302 0.1954 0.088 Uiso 1 1 calc R . .
H13C H 0.2099 0.0019 0.1837 0.088 Uiso 1 1 calc R . .
C14 C 0.15925(18) 0.22050(19) 0.13942(18) 0.0616(5) Uani 1 1 d . . .
H14A H 0.1485 0.2769 0.0876 0.092 Uiso 1 1 calc R B .
H14B H 0.1770 0.2733 0.2216 0.092 Uiso 1 1 calc R . .
H14C H 0.0713 0.1491 0.1172 0.092 Uiso 1 1 calc R . .
N1 N 0.3817(4) 0.6078(5) 0.4515(6) 0.0401(10) Uani 0.836(6) 1 d PDU B 1
C15 C 0.4369(5) 0.7290(4) 0.4465(6) 0.0439(8) Uani 0.836(6) 1 d PD B 1
H15A H 0.5380 0.7595 0.4634 0.053 Uiso 0.836(6) 1 calc PR B 1
C16 C 0.3547(5) 0.8123(4) 0.4182(5) 0.0508(9) Uani 0.836(6) 1 d PD B 1
H16A H 0.3998 0.8979 0.4170 0.061 Uiso 0.836(6) 1 calc PR B 1
C17 C 0.2072(5) 0.7711(4) 0.3915(4) 0.0466(9) Uani 0.836(6) 1 d PD B 1
C18 C 0.1500(5) 0.6427(5) 0.3923(6) 0.0555(10) Uani 0.836(6) 1 d PD B 1
H18A H 0.0491 0.6091 0.3742 0.067 Uiso 0.836(6) 1 calc PR B 1
C19 C 0.2384(5) 0.5640(5) 0.4193(6) 0.0510(13) Uani 0.836(6) 1 d PD B 1
H19A H 0.1962 0.4754 0.4148 0.061 Uiso 0.836(6) 1 calc PR B 1
C20 C 0.1208(3) 0.8620(3) 0.3673(2) 0.0555(7) Uani 0.836(6) 1 d PD B 1
H20A H 0.1694 0.9425 0.3584 0.067 Uiso 0.836(6) 1 calc PR B 1
C21 C -0.0172(3) 0.8433(3) 0.3568(2) 0.0565(7) Uani 0.836(6) 1 d PD B 1
H21A H -0.0662 0.7615 0.3631 0.068 Uiso 0.836(6) 1 calc PR B 1
C22 C -0.1031(4) 0.9352(3) 0.3363(2) 0.0535(7) Uani 0.836(6) 1 d PD B 1
C23 C -0.0460(4) 1.0612(4) 0.3327(3) 0.0617(8) Uani 0.836(6) 1 d PD B 1
H23A H 0.0543 1.0918 0.3446 0.074 Uiso 0.836(6) 1 calc PR B 1
C24 C -0.1334(4) 1.1434(4) 0.3119(3) 0.0704(9) Uani 0.836(6) 1 d PD B 1
H24A H -0.0928 1.2294 0.3088 0.084 Uiso 0.836(6) 1 calc PR B 1
C25 C -0.2784(5) 1.1011(4) 0.2959(4) 0.0714(11) Uani 0.836(6) 1 d PD B 1
H25A H -0.3385 1.1571 0.2813 0.086 Uiso 0.836(6) 1 calc PR B 1
C26 C -0.3348(4) 0.9778(4) 0.3011(4) 0.0755(10) Uani 0.836(6) 1 d PD B 1
H26A H -0.4349 0.9485 0.2909 0.091 Uiso 0.836(6) 1 calc PR B 1
C27 C -0.2499(4) 0.8951(3) 0.3207(3) 0.0671(8) Uani 0.836(6) 1 d PD B 1
H27A H -0.2919 0.8094 0.3237 0.081 Uiso 0.836(6) 1 calc PR B 1
N1A N 0.356(2) 0.600(2) 0.438(3) 0.031(2) Uani 0.164(6) 1 d PDU B 2
C15A C 0.401(2) 0.725(3) 0.441(4) 0.068(9) Uani 0.164(6) 1 d PD B 2
H15B H 0.5006 0.7683 0.4658 0.082 Uiso 0.164(6) 1 calc PR B 2
C16A C 0.300(2) 0.7895(18) 0.407(2) 0.052(6) Uani 0.164(6) 1 d PD B 2
H16B H 0.3306 0.8758 0.4006 0.062 Uiso 0.164(6) 1 calc PR B 2
C17A C 0.1589(18) 0.7331(17) 0.383(2) 0.046(6) Uani 0.164(6) 1 d PD B 2
C18A C 0.116(2) 0.606(2) 0.387(4) 0.062(7) Uani 0.164(6) 1 d PD B 2
H18B H 0.0174 0.5596 0.3617 0.075 Uiso 0.164(6) 1 calc PR B 2
C19A C 0.219(2) 0.548(3) 0.428(3) 0.059(8) Uani 0.164(6) 1 d PD B 2
H19B H 0.1920 0.4707 0.4507 0.070 Uiso 0.164(6) 1 calc PR B 2
C20A C 0.0527(18) 0.8085(14) 0.3591(14) 0.069(5) Uani 0.164(6) 1 d PD B 2
H20B H -0.0438 0.7562 0.3289 0.083 Uiso 0.164(6) 1 calc PR B 2
C21A C 0.0676(16) 0.9312(14) 0.3716(10) 0.063(4) Uani 0.164(6) 1 d PD B 2
H21B H 0.1635 0.9848 0.3989 0.076 Uiso 0.164(6) 1 calc PR B 2
C22A C -0.0438(19) 1.0009(19) 0.3495(14) 0.058(3) Uani 0.164(6) 1 d PDU B 2
C23A C 0.0013(19) 1.1326(18) 0.3594(14) 0.067(4) Uani 0.164(6) 1 d PDU B 2
H23B H 0.1010 1.1736 0.3800 0.080 Uiso 0.164(6) 1 calc PR B 2
C24A C -0.0933(18) 1.2052(19) 0.3404(16) 0.066(4) Uani 0.164(6) 1 d PDU B 2
H24B H -0.0596 1.2966 0.3491 0.079 Uiso 0.164(6) 1 calc PR B 2
C25A C -0.236(2) 1.148(2) 0.309(2) 0.064(4) Uani 0.164(6) 1 d PDU B 2
H25B H -0.3015 1.1990 0.2955 0.076 Uiso 0.164(6) 1 calc PR B 2
C26A C -0.2852(19) 1.017(2) 0.296(2) 0.070(4) Uani 0.164(6) 1 d PDU B 2
H26B H -0.3854 0.9773 0.2723 0.084 Uiso 0.164(6) 1 calc PR B 2
C27A C -0.188(2) 0.9396(18) 0.3193(15) 0.065(4) Uani 0.164(6) 1 d PDU B 2
H27B H -0.2206 0.8490 0.3139 0.078 Uiso 0.164(6) 1 calc PR B 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'
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'
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
O1 Co1 O1 180.0 2_666 .
O1 Co1 O2 93.04(4) 2_666 .
O1 Co1 O2 86.96(4) . .
O1 Co1 O2 86.96(4) 2_666 2_666
O1 Co1 O2 93.04(4) . 2_666
O2 Co1 O2 180.0 . 2_666
O1 Co1 N1 89.8(2) 2_666 .
O1 Co1 N1 90.2(2) . .
O2 Co1 N1 90.91(18) . .
O2 Co1 N1 89.09(18) 2_666 .
O1 Co1 N1 90.2(2) 2_666 2_666
O1 Co1 N1 89.8(2) . 2_666
O2 Co1 N1 89.09(18) . 2_666
O2 Co1 N1 90.91(18) 2_666 2_666
N1 Co1 N1 180.000(1) . 2_666
O1 Co1 N1A 87.5(9) 2_666 .
O1 Co1 N1A 92.5(9) . .
O2 Co1 N1A 85.8(9) . .
O2 Co1 N1A 94.2(9) 2_666 .
N1 Co1 N1A 5.7(8) . .
N1 Co1 N1A 174.3(8) 2_666 .
O1 Co1 N1A 92.5(9) 2_666 2_666
O1 Co1 N1A 87.5(9) . 2_666
O2 Co1 N1A 94.2(9) . 2_666
O2 Co1 N1A 85.8(9) 2_666 2_666
N1 Co1 N1A 174.3(8) . 2_666
N1 Co1 N1A 5.7(8) 2_666 2_666
N1A Co1 N1A 180.000(6) . 2_666
C1 O1 Co1 109.89(8) . .
C6 O2 Co1 110.50(8) . .
O1 C1 C2 123.00(12) . .
O1 C1 C6 116.74(12) . .
C2 C1 C6 120.26(12) . .
C3 C2 C1 120.63(13) . .
C3 C2 H2A 119.7 . .
C1 C2 H2A 119.7 . .
C2 C3 C4 118.02(13) . .
C2 C3 C7 122.03(13) . .
C4 C3 C7 119.95(13) . .
C5 C4 C3 124.18(13) . .
C5 C4 H4A 117.9 . .
C3 C4 H4A 117.9 . .
C4 C5 C6 116.89(12) . .
C4 C5 C11 122.52(12) . .
C6 C5 C11 120.59(12) . .
O2 C6 C5 124.30(12) . .
O2 C6 C1 115.71(12) . .
C5 C6 C1 119.98(12) . .
C10A C7 C8 129.5(7) . .
C10A C7 C9A 112.9(9) . .
C8 C7 C9A 78.8(7) . .
C10A C7 C3 109.0(6) . .
C8 C7 C3 110.1(3) . .
C9A C7 C3 113.1(4) . .
C8 C7 C10 109.0(4) . .
C9A C7 C10 126.1(6) . .
C3 C7 C10 113.2(3) . .
C10A C7 C8A 108.6(8) . .
C9A C7 C8A 108.2(6) . .
C3 C7 C8A 104.7(5) . .
C10 C7 C8A 85.1(7) . .
C10A C7 C9 85.5(8) . .
C8 C7 C9 109.2(3) . .
C3 C7 C9 110.0(2) . .
C10 C7 C9 105.1(3) . .
C8A C7 C9 135.6(6) . .
C7 C8 H8A 109.5 . .
C7 C8 H8B 109.5 . .
C7 C8 H8C 109.5 . .
C7 C9 H9A 109.5 . .
C7 C9 H9B 109.5 . .
C7 C9 H9C 109.5 . .
C7 C10 H10A 109.5 . .
C7 C10 H10B 109.5 . .
C7 C10 H10C 109.5 . .
C7 C8A H8AA 109.5 . .
C7 C8A H8AB 109.5 . .
H8AA C8A H8AB 109.5 . .
C7 C8A H8AC 109.5 . .
H8AA C8A H8AC 109.5 . .
H8AB C8A H8AC 109.5 . .
C7 C9A H9AA 109.5 . .
C7 C9A H9AB 109.5 . .
H9AA C9A H9AB 109.5 . .
C7 C9A H9AC 109.5 . .
H9AA C9A H9AC 109.5 . .
H9AB C9A H9AC 109.5 . .
C7 C10A H10D 109.5 . .
C7 C10A H10E 109.5 . .
H10D C10A H10E 109.5 . .
C7 C10A H10F 109.5 . .
H10D C10A H10F 109.5 . .
H10E C10A H10F 109.5 . .
C5 C11 C13 109.80(13) . .
C5 C11 C12 112.04(13) . .
C13 C11 C12 108.12(15) . .
C5 C11 C14 109.55(13) . .
C13 C11 C14 109.25(14) . .
C12 C11 C14 108.03(15) . .
C11 C12 H12A 109.5 . .
C11 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
C11 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
C11 C13 H13A 109.5 . .
C11 C13 H13B 109.5 . .
H13A C13 H13B 109.5 . .
C11 C13 H13C 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
C11 C14 H14A 109.5 . .
C11 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
C11 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
C15 N1 C19 116.8(4) . .
C15 N1 Co1 122.1(3) . .
C19 N1 Co1 121.1(3) . .
N1 C15 C16 123.5(4) . .
N1 C15 H15A 118.2 . .
C16 C15 H15A 118.2 . .
C17 C16 C15 120.1(4) . .
C17 C16 H16A 120.0 . .
C15 C16 H16A 120.0 . .
C16 C17 C18 116.1(3) . .
C16 C17 C20 119.9(4) . .
C18 C17 C20 124.0(4) . .
C19 C18 C17 120.7(4) . .
C19 C18 H18A 119.7 . .
C17 C18 H18A 119.7 . .
N1 C19 C18 122.5(4) . .
N1 C19 H19A 118.7 . .
C18 C19 H19A 118.7 . .
C21 C20 C17 126.5(3) . .
C21 C20 H20A 116.8 . .
C17 C20 H20A 116.8 . .
C20 C21 C22 126.8(3) . .
C20 C21 H21A 116.6 . .
C22 C21 H21A 116.6 . .
C23 C22 C27 117.8(3) . .
C23 C22 C21 123.5(3) . .
C27 C22 C21 118.7(3) . .
C22 C23 C24 120.8(3) . .
C22 C23 H23A 119.6 . .
C24 C23 H23A 119.6 . .
C25 C24 C23 120.3(3) . .
C25 C24 H24A 119.9 . .
C23 C24 H24A 119.9 . .
C26 C25 C24 119.1(3) . .
C26 C25 H25A 120.4 . .
C24 C25 H25A 120.4 . .
C25 C26 C27 121.2(3) . .
C25 C26 H26A 119.4 . .
C27 C26 H26A 119.4 . .
C26 C27 C22 120.7(3) . .
C26 C27 H27A 119.6 . .
C22 C27 H27A 119.6 . .
C15A N1A C19A 120.4(19) . .
C15A N1A Co1 120.3(16) . .
C19A N1A Co1 116.4(16) . .
N1A C15A C16A 118.0(17) . .
N1A C15A H15B 121.0 . .
C16A C15A H15B 121.0 . .
C17A C16A C15A 121.4(15) . .
C17A C16A H16B 119.3 . .
C15A C16A H16B 119.3 . .
C16A C17A C18A 118.7(14) . .
C16A C17A C20A 120.8(16) . .
C18A C17A C20A 120.4(16) . .
C19A C18A C17A 118.1(16) . .
C19A C18A H18B 121.0 . .
C17A C18A H18B 121.0 . .
N1A C19A C18A 121(2) . .
N1A C19A H19B 119.6 . .
C18A C19A H19B 119.6 . .
C21A C20A C17A 131.3(16) . .
C21A C20A H20B 114.3 . .
C17A C20A H20B 114.3 . .
C20A C21A C22A 128.6(16) . .
C20A C21A H21B 115.7 . .
C22A C21A H21B 115.7 . .
C23A C22A C27A 120.2(12) . .
C23A C22A C21A 117.1(13) . .
C27A C22A C21A 122.8(15) . .
C24A C23A C22A 121.4(13) . .
C24A C23A H23B 119.3 . .
C22A C23A H23B 119.3 . .
C25A C24A C23A 120.0(15) . .
C25A C24A H24B 120.0 . .
C23A C24A H24B 120.0 . .
C24A C25A C26A 120.6(15) . .
C24A C25A H25B 119.7 . .
C26A C25A H25B 119.7 . .
C25A C26A C27A 120.4(15) . .
C25A C26A H26B 119.8 . .
C27A C26A H26B 119.8 . .
C22A C27A C26A 117.4(13) . .
C22A C27A H27B 121.3 . .
C26A C27A H27B 121.3 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O1 1.8856(10) 2_666
Co1 O1 1.8856(10) .
Co1 O2 1.8874(9) .
Co1 O2 1.8874(9) 2_666
Co1 N1 1.912(5) .
Co1 N1 1.912(5) 2_666
Co1 N1A 2.08(2) .
Co1 N1A 2.08(2) 2_666
O1 C1 1.3244(16) .
O2 C6 1.3234(16) .
C1 C2 1.3938(19) .
C1 C6 1.4255(19) .
C2 C3 1.382(2) .
C2 H2A 0.9500 .
C3 C4 1.409(2) .
C3 C7 1.5320(19) .
C4 C5 1.3824(19) .
C4 H4A 0.9500 .
C5 C6 1.4158(19) .
C5 C11 1.5260(19) .
C7 C10A 1.466(16) .
C7 C8 1.503(6) .
C7 C9A 1.508(11) .
C7 C10 1.534(7) .
C7 C8A 1.538(14) .
C7 C9 1.549(5) .
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 .
C8A H8AA 0.9800 .
C8A H8AB 0.9800 .
C8A H8AC 0.9800 .
C9A H9AA 0.9800 .
C9A H9AB 0.9800 .
C9A H9AC 0.9800 .
C10A H10D 0.9800 .
C10A H10E 0.9800 .
C10A H10F 0.9800 .
C11 C13 1.530(2) .
C11 C12 1.531(2) .
C11 C14 1.532(2) .
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 .
N1 C15 1.337(4) .
N1 C19 1.341(4) .
C15 C16 1.382(5) .
C15 H15A 0.9500 .
C16 C17 1.382(4) .
C16 H16A 0.9500 .
C17 C18 1.395(5) .
C17 C20 1.466(4) .
C18 C19 1.380(4) .
C18 H18A 0.9500 .
C19 H19A 0.9500 .
C20 C21 1.314(4) .
C20 H20A 0.9500 .
C21 C22 1.462(4) .
C21 H21A 0.9500 .
C22 C23 1.383(4) .
C22 C27 1.389(4) .
C23 C24 1.386(4) .
C23 H23A 0.9500 .
C24 C25 1.373(5) .
C24 H24A 0.9500 .
C25 C26 1.362(5) .
C25 H25A 0.9500 .
C26 C27 1.370(4) .
C26 H26A 0.9500 .
C27 H27A 0.9500 .
N1A C15A 1.324(17) .
N1A C19A 1.330(17) .
C15A C16A 1.380(16) .
C15A H15B 0.9500 .
C16A C17A 1.347(14) .
C16A H16B 0.9500 .
C17A C18A 1.369(15) .
C17A C20A 1.477(14) .
C18A C19A 1.363(16) .
C18A H18B 0.9500 .
C19A H19B 0.9500 .
C20A C21A 1.273(15) .
C20A H20B 0.9500 .
C21A C22A 1.469(13) .
C21A H21B 0.9500 .
C22A C23A 1.373(15) .
C22A C27A 1.373(15) .
C23A C24A 1.354(14) .
C23A H23B 0.9500 .
C24A C25A 1.351(16) .
C24A H24B 0.9500 .
C25A C26A 1.360(16) .
C25A H25B 0.9500 .
C26A C27A 1.426(15) .
C26A H26B 0.9500 .
C27A H27B 0.9500 .
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
O2 Co1 O1 C1 -4.02(9) .
O2 Co1 O1 C1 175.98(9) 2_666
N1 Co1 O1 C1 -94.91(19) .
N1 Co1 O1 C1 85.09(19) 2_666
N1A Co1 O1 C1 -89.6(9) .
N1A Co1 O1 C1 90.4(9) 2_666
O1 Co1 O2 C6 -177.39(9) 2_666
O1 Co1 O2 C6 2.61(9) .
N1 Co1 O2 C6 92.8(2) .
N1 Co1 O2 C6 -87.2(2) 2_666
N1A Co1 O2 C6 95.4(9) .
N1A Co1 O2 C6 -84.6(9) 2_666
Co1 O1 C1 C2 -175.76(11) .
Co1 O1 C1 C6 4.66(15) .
O1 C1 C2 C3 -178.62(13) .
C6 C1 C2 C3 0.9(2) .
C1 C2 C3 C4 0.5(2) .
C1 C2 C3 C7 -178.78(13) .
C2 C3 C4 C5 -0.5(2) .
C7 C3 C4 C5 178.85(13) .
C3 C4 C5 C6 -1.0(2) .
C3 C4 C5 C11 178.48(14) .
Co1 O2 C6 C5 179.47(11) .
Co1 O2 C6 C1 -0.72(15) .
C4 C5 C6 O2 -177.71(13) .
C11 C5 C6 O2 2.8(2) .
C4 C5 C6 C1 2.5(2) .
C11 C5 C6 C1 -177.04(13) .
O1 C1 C6 O2 -2.74(19) .
C2 C1 C6 O2 177.68(12) .
O1 C1 C6 C5 177.08(12) .
C2 C1 C6 C5 -2.5(2) .
C2 C3 C7 C10A -35.1(9) .
C4 C3 C7 C10A 145.5(9) .
C2 C3 C7 C8 112.3(4) .
C4 C3 C7 C8 -67.0(4) .
C2 C3 C7 C9A -161.6(10) .
C4 C3 C7 C9A 19.1(10) .
C2 C3 C7 C10 -10.0(4) .
C4 C3 C7 C10 170.7(4) .
C2 C3 C7 C8A 80.9(9) .
C4 C3 C7 C8A -98.4(8) .
C2 C3 C7 C9 -127.2(3) .
C4 C3 C7 C9 53.4(3) .
C4 C5 C11 C13 118.13(16) .
C6 C5 C11 C13 -62.37(18) .
C4 C5 C11 C12 -2.0(2) .
C6 C5 C11 C12 177.47(15) .
C4 C5 C11 C14 -121.90(16) .
C6 C5 C11 C14 57.60(18) .
O1 Co1 N1 C15 140.1(6) 2_666
O1 Co1 N1 C15 -39.9(6) .
O2 Co1 N1 C15 -126.9(6) .
O2 Co1 N1 C15 53.1(6) 2_666
N1A Co1 N1 C15 -153(13) .
O1 Co1 N1 C19 -40.8(6) 2_666
O1 Co1 N1 C19 139.2(6) .
O2 Co1 N1 C19 52.3(6) .
O2 Co1 N1 C19 -127.7(6) 2_666
N1A Co1 N1 C19 26(13) .
C19 N1 C15 C16 4.5(11) .
Co1 N1 C15 C16 -176.3(5) .
N1 C15 C16 C17 -0.9(10) .
C15 C16 C17 C18 -1.6(8) .
C15 C16 C17 C20 176.9(5) .
C16 C17 C18 C19 0.4(9) .
C20 C17 C18 C19 -178.1(5) .
C15 N1 C19 C18 -5.8(11) .
Co1 N1 C19 C18 175.0(6) .
C17 C18 C19 N1 3.5(11) .
C16 C17 C20 C21 -170.1(4) .
C18 C17 C20 C21 8.4(7) .
C17 C20 C21 C22 177.9(3) .
C20 C21 C22 C23 -4.3(4) .
C20 C21 C22 C27 176.3(3) .
C27 C22 C23 C24 -1.2(4) .
C21 C22 C23 C24 179.4(3) .
C22 C23 C24 C25 0.7(5) .
C23 C24 C25 C26 0.2(6) .
C24 C25 C26 C27 -0.7(6) .
C25 C26 C27 C22 0.2(6) .
C23 C22 C27 C26 0.7(4) .
C21 C22 C27 C26 -179.9(3) .
O1 Co1 N1A C15A 132(3) 2_666
O1 Co1 N1A C15A -48(3) .
O2 Co1 N1A C15A -135(3) .
O2 Co1 N1A C15A 45(3) 2_666
N1 Co1 N1A C15A 19(11) .
O1 Co1 N1A C19A -29(3) 2_666
O1 Co1 N1A C19A 151(3) .
O2 Co1 N1A C19A 64(3) .
O2 Co1 N1A C19A -116(3) 2_666
N1 Co1 N1A C19A -142(15) .
C19A N1A C15A C16A -15(6) .
Co1 N1A C15A C16A -175(3) .
N1A C15A C16A C17A 7(5) .
C15A C16A C17A C18A -3(5) .
C15A C16A C17A C20A 174(3) .
C16A C17A C18A C19A 8(5) .
C20A C17A C18A C19A -169(3) .
C15A N1A C19A C18A 20(6) .
Co1 N1A C19A C18A -179(3) .
C17A C18A C19A N1A -16(6) .
C16A C17A C20A C21A -11(4) .
C18A C17A C20A C21A 166(3) .
C17A C20A C21A C22A -177.7(18) .
C20A C21A C22A C23A -174.0(16) .
C20A C21A C22A C27A 6(2) .
C27A C22A C23A C24A 0(2) .
C21A C22A C23A C24A 179.8(13) .
C22A C23A C24A C25A -1(3) .
C23A C24A C25A C26A 0(3) .
C24A C25A C26A C27A 2(4) .
C23A C22A C27A C26A 1(2) .
C21A C22A C27A C26A -178.0(14) .
C25A C26A C27A C22A -2(3) .
