#------------------------------------------------------------------------------
#$Date: 2025-08-23 01:57:28 +0300 (Sat, 23 Aug 2025) $
#$Revision: 301878 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/58/7705881.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_7705881
loop_
_publ_author_name
'Yang, Meng'
'Ouyang, Zhi-Jian'
'Zhong, Yun-Jing'
'Cai, Jia-Wei'
'Li, Xiao-Hui'
'Dong, Wen'
_publ_section_title
;
 Field-induced slow magnetic relaxation from linear trinuclear
 CoIII-CoII-CoIII to grid [2 × 2]
 tetranuclear mixed-valence cobalt complexes.
;
_journal_issue                   46
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              17017
_journal_page_last               17025
_journal_paper_doi               10.1039/d0dt02863k
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety
'C66 H46 Co4 N34 O10, 2(C22 H12 Co N12 O4), 8(C3 H7 N O), 6(H2 O)'
_chemical_formula_sum            'C134 H138 Co6 N66 O32'
_chemical_formula_weight         3538.68
_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   mixed
_atom_sites_solution_primary     direct
_audit_creation_date             2020-10-16
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-10-18 deposited with the CCDC.	2020-11-02 downloaded from the CCDC.
;
_cell_angle_alpha                91.460(2)
_cell_angle_beta                 105.601(2)
_cell_angle_gamma                101.919(2)
_cell_formula_units_Z            1
_cell_length_a                   15.3105(3)
_cell_length_b                   15.6182(3)
_cell_length_c                   16.7603(4)
_cell_measurement_reflns_used    17910
_cell_measurement_temperature    100.0(4)
_cell_measurement_theta_max      30.8020
_cell_measurement_theta_min      2.5150
_cell_volume                     3762.90(15)
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_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    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.0(4)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -44.00  18.00   0.50    6.46    --    4.91 -50.00   5.00  124
  2  ω    -21.00   4.00   0.50    6.46    --   -6.94 -99.00  90.00   50
  3  ω    -20.00  13.00   0.50    6.46    --   -6.94 -99.00 -30.00   66
  4  ω    -20.00  34.00   0.50    6.46    --    4.91 -99.00-120.00  108
  5  ω    -21.00   5.00   0.50    6.46    --   -6.94 -99.00-150.00   52
  6  ω    -70.00  20.00   0.50    6.46    --    4.91 -19.00-120.00  180
  7  ω    -11.00  72.00   0.50    6.46    --    4.91  57.00  30.00  166
  8  ω      9.00  78.00   0.50    6.46    --    4.91  50.00 152.00  138
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0221650000
_diffrn_orient_matrix_UB_12      -0.0432813000
_diffrn_orient_matrix_UB_13      0.0050845000
_diffrn_orient_matrix_UB_21      -0.0225179000
_diffrn_orient_matrix_UB_22      0.0171565000
_diffrn_orient_matrix_UB_23      0.0265408000
_diffrn_orient_matrix_UB_31      -0.0378781000
_diffrn_orient_matrix_UB_32      0.0016824000
_diffrn_orient_matrix_UB_33      -0.0348532000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0618
_diffrn_reflns_av_unetI/netI     0.0681
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            54866
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.500
_diffrn_reflns_theta_min         2.223
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.745
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.69451
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear dark black'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.562
_exptl_crystal_description       block
_exptl_crystal_F_000             1822
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.838
_refine_diff_density_min         -0.500
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1108
_refine_ls_number_reflns         17106
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0698
_refine_ls_R_factor_gt           0.0437
_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)+(0.0513P)²+0.6037P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1020
_refine_ls_wR_factor_ref         0.1117
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12455
_reflns_number_total             17106
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt02863k2.cif
_cod_data_source_block           Co3
_cod_original_cell_volume        3762.90(14)
_cod_database_code               7705881
_shelx_shelxl_version_number     2014/7
_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.
;
_reflns_odcompleteness_completeness 99.93
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2. Restrained distances
 H15B-O15
 0.8 with sigma of 0.01
 H12A-H15B
 2 with sigma of 0.01
3. Rigid bond restraints
 O1, O4
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 N17, N16
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 N14, C30
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 N14, C31
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 N16, C26
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
4. Others
 Sof(O17)=Sof(H17A)=Sof(H17B)=1-FVAR(1)
 Sof(O15)=Sof(H15A)=Sof(H15B)=FVAR(1)
5.a Riding coordinates:
 O17(H17A,H17B)
5.b Free rotating group:
 O13(H13A,H13B), O12(H12A,H12B), O15(H15A)
5.c Rotating group:
 O5(H5A,H5B)
5.d Aromatic/amide H refined with riding coordinates:
 C49(H49), C15(H15), C48(H48), C54(H54), C21(H21), C16(H16), C10(H10), C4(H4A),
  C43(H43), C31(H31), C52(H52), C38(H38), C37(H37), C7(H7), C33(H33), C5(H5),
 C29(H29), C51(H51), C23(H23), C40(H40), C25(H25), C41(H41), C32(H32), C19(H19),
  C18(H18), C27(H27), C65(H65), C8(H8), C24(H24), C28(H28), C56(H56), C62(H62),
 C59(H59)
5.e Idealised Me refined as rotating group:
 C66(H66A,H66B,H66C), C57(H57A,H57B,H57C), C63(H63A,H63B,H63C), C64(H64A,H64B,
 H64C), C58(H58A,H58B,H58C), C67(H67A,H67B,H67C), C60(H60A,H60B,H60C), C61(H61A,
 H61B,H61C)
5.f Idealised tetrahedral OH refined as rotating group:
 O9(H9), O4(H4), O2(H2), O7(H7A)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.572
_oxdiff_exptl_absorpt_empirical_full_min 0.564
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
Co2 Co 0.37758(2) 0.21674(2) 0.48040(2) 0.01419(8) Uani 1 1 d . . . . .
Co1 Co 0.63623(2) 0.47845(2) 0.73841(2) 0.01312(8) Uani 1 1 d . . . . .
Co3 Co 0.88840(2) 0.25330(2) 0.09004(2) 0.01503(8) Uani 1 1 d . . . . .
O8 O 1.01815(11) 0.28946(11) 0.13940(10) 0.0178(4) Uani 1 1 d . . . . .
O6 O 0.89435(12) 0.32754(11) 0.00388(10) 0.0186(4) Uani 1 1 d . . . . .
O3 O 0.76521(11) 0.52979(11) 0.77296(10) 0.0169(4) Uani 1 1 d . . . . .
O1 O 0.65117(12) 0.39858(11) 0.82138(10) 0.0179(4) Uani 1 1 d . U . . .
O5 O 0.33339(13) 0.13332(12) 0.56463(11) 0.0225(4) Uani 1 1 d . . . . .
H5A H 0.3029 0.0836 0.5391 0.034 Uiso 1 1 d GR . . . .
H5B H 0.3806 0.1215 0.5995 0.034 Uiso 1 1 d GR . . . .
O9 O 1.02198(12) -0.02282(12) -0.18330(11) 0.0232(4) Uani 1 1 d . . . . .
H9 H 1.0586 -0.0460 -0.1990 0.035 Uiso 1 1 calc GR . . . .
O4 O 0.75475(13) 0.23573(12) 0.42938(11) 0.0263(4) Uani 1 1 d . U . . .
H4 H 0.7825 0.2350 0.3939 0.039 Uiso 1 1 calc GR . . . .
O2 O 0.57618(15) 0.75601(13) 1.06219(12) 0.0312(5) Uani 1 1 d . . . . .
H2 H 0.5714 0.7790 1.0183 0.047 Uiso 1 1 calc GR . . . .
N7 N 0.51486(13) 0.41011(13) 0.68411(11) 0.0138(4) Uani 1 1 d . . . . .
N6 N 0.61176(13) 0.54989(13) 0.81864(12) 0.0149(4) Uani 1 1 d . . . . .
O11 O 0.19639(13) 0.00543(13) 0.46853(12) 0.0319(5) Uani 1 1 d . . . . .
N12 N 0.66592(13) 0.40818(13) 0.66045(11) 0.0143(4) Uani 1 1 d . . . . .
N1 N 0.61613(13) 0.57654(13) 0.67552(11) 0.0142(4) Uani 1 1 d . . . . .
N10 N 0.43301(13) 0.30979(13) 0.58279(12) 0.0150(4) Uani 1 1 d . . . . .
N29 N 0.91973(14) 0.16745(13) 0.02724(12) 0.0162(4) Uani 1 1 d . . . . .
N5 N 0.59228(14) 0.62633(13) 0.80227(12) 0.0155(4) Uani 1 1 d . . . . .
N19 N 0.87649(14) 0.12971(14) 0.22955(12) 0.0179(4) Uani 1 1 d . . . . .
N15 N 0.32610(14) 0.12858(13) 0.37404(12) 0.0160(4) Uani 1 1 d . . . . .
N2 N 0.61801(13) 0.60825(13) 0.60272(12) 0.0153(4) Uani 1 1 d . . . . .
N24 N 0.76698(14) 0.19116(13) 0.02998(12) 0.0169(4) Uani 1 1 d . . . . .
N11 N 0.60186(13) 0.34912(13) 0.60853(12) 0.0156(4) Uani 1 1 d . . . . .
N18 N 0.87436(14) 0.20298(13) 0.19011(12) 0.0163(4) Uani 1 1 d . . . . .
N13 N 0.23274(14) 0.22244(13) 0.43207(12) 0.0171(4) Uani 1 1 d . . . . .
O7 O 0.82841(16) 0.64612(13) 0.29564(12) 0.0328(5) Uani 1 1 d . . . . .
H7A H 0.8273 0.6051 0.3252 0.049 Uiso 1 1 calc GR . . . .
N3 N 0.59747(14) 0.68642(13) 0.60492(12) 0.0159(4) Uani 1 1 d . . . . .
N8 N 0.42472(14) 0.40038(13) 0.68145(12) 0.0172(4) Uani 1 1 d . . . . .
N23 N 0.86304(13) 0.34991(13) 0.14428(12) 0.0166(4) Uani 1 1 d . . . . .
N17 N 0.48774(14) 0.15135(13) 0.47976(12) 0.0190(4) Uani 1 1 d . U . . .
N28 N 0.85648(14) 0.11343(14) -0.02841(12) 0.0180(4) Uani 1 1 d . . . . .
N14 N 0.19352(14) 0.17965(14) 0.35430(12) 0.0179(4) Uani 1 1 d . U . . .
N22 N 0.84717(14) 0.34415(13) 0.21709(12) 0.0175(4) Uani 1 1 d . . . . .
N20 N 0.85707(14) 0.14201(14) 0.30041(12) 0.0187(4) Uani 1 1 d . . . . .
N4 N 0.58326(14) 0.70749(13) 0.67934(12) 0.0165(4) Uani 1 1 d . . . . .
N16 N 0.46845(14) 0.09531(14) 0.40981(12) 0.0190(4) Uani 1 1 d . U . . .
O13 O 0.46723(17) 0.11530(16) 0.70153(13) 0.0412(5) Uani 1 1 d . . . . .
H13A H 0.4422 0.1221 0.7401 0.062 Uiso 1 1 d G . . . .
H13B H 0.5208 0.1493 0.7179 0.062 Uiso 1 1 d G . . . .
O12 O 0.21817(15) 0.19044(14) 0.66712(14) 0.0376(5) Uani 1 1 d . . . . .
H12A H 0.2413 0.2369 0.6999 0.056 Uiso 1 1 d DG . . . .
H12B H 0.2470 0.1907 0.6303 0.056 Uiso 1 1 d G . . . .
N27 N 0.68628(15) 0.07972(15) -0.06149(14) 0.0245(5) Uani 1 1 d . . . . .
N33 N 0.68978(15) 0.46072(15) 0.40741(13) 0.0233(5) Uani 1 1 d . . . . .
N21 N 0.84195(14) 0.22418(13) 0.30764(12) 0.0174(4) Uani 1 1 d . . . . .
N9 N 0.37553(14) 0.34054(14) 0.62109(12) 0.0185(4) Uani 1 1 d . . . . .
O10 O 0.56071(15) 0.82967(15) 0.92305(13) 0.0413(5) Uani 1 1 d . . . . .
N25 N 0.67686(14) 0.18482(14) 0.02476(13) 0.0220(5) Uani 1 1 d . . . . .
N26 N 0.62858(15) 0.11810(15) -0.03053(14) 0.0262(5) Uani 1 1 d . . . . .
O16 O 0.83381(15) 0.54098(18) 0.41563(16) 0.0545(7) Uani 1 1 d . . . . .
C34 C 0.85294(16) 0.26017(16) 0.23915(14) 0.0167(5) Uani 1 1 d . . . . .
N31 N 0.44688(16) 0.88149(16) 0.83676(15) 0.0313(6) Uani 1 1 d . . . . .
C35 C 0.86751(16) 0.42311(16) 0.10230(14) 0.0169(5) Uani 1 1 d . . . . .
N30 N 0.05022(17) -0.07671(17) 0.45028(15) 0.0323(6) Uani 1 1 d . . . . .
O14 O 0.65731(17) 0.18417(17) 0.72328(14) 0.0490(6) Uani 1 1 d . . . . .
C12 C 0.51825(16) 0.35397(15) 0.62360(13) 0.0135(5) Uani 1 1 d . . . . .
C13 C 0.75718(16) 0.42797(16) 0.66243(14) 0.0150(5) Uani 1 1 d . . . . .
C1 C 0.59575(16) 0.63868(16) 0.72088(14) 0.0151(5) Uani 1 1 d . . . . .
C49 C 1.20723(17) 0.21300(16) 0.09472(15) 0.0180(5) Uani 1 1 d . . . . .
H49 H 1.2716 0.2225 0.1147 0.022 Uiso 1 1 calc R . . . .
C11 C 0.61190(16) 0.55671(17) 0.96892(14) 0.0166(5) Uani 1 1 d . . . . .
C2 C 0.62027(16) 0.51634(16) 0.89356(14) 0.0150(5) Uani 1 1 d . . . . .
O15 O 0.3466(2) 0.13098(18) 0.79410(15) 0.0427(8) Uani 0.898(5) 1 d D . P A 1
H15A H 0.3705 0.1708 0.8341 0.064 Uiso 0.898(5) 1 d G . P A 1
C15 C 0.90249(17) 0.53414(17) 0.73378(16) 0.0207(5) Uani 1 1 d . . . . .
H15 H 0.9363 0.5782 0.7755 0.025 Uiso 1 1 calc R . . . .
C9 C 0.59055(18) 0.67428(18) 1.05217(16) 0.0223(5) Uani 1 1 d . . . . .
C48 C 1.16177(17) 0.25973(16) 0.13256(15) 0.0184(5) Uani 1 1 d . . . . .
H48 H 1.1948 0.3022 0.1760 0.022 Uiso 1 1 calc R . . . .
N32 N 0.81539(19) 0.21989(17) 0.75681(15) 0.0354(6) Uani 1 1 d . . . . .
C54 C 1.01655(17) 0.07076(16) -0.07417(15) 0.0181(5) Uani 1 1 d . . . . .
H54 H 0.9520 0.0565 -0.0934 0.022 Uiso 1 1 calc R . . . .
C22 C 0.80230(16) 0.39220(16) 0.60776(14) 0.0159(5) Uani 1 1 d . . . . .
C21 C 0.75729(17) 0.32438(16) 0.54485(15) 0.0178(5) Uani 1 1 d . . . . .
H21 H 0.6961 0.2957 0.5395 0.021 Uiso 1 1 calc R . . . .
C55 C 1.06113(16) 0.13025(16) -0.00376(14) 0.0156(5) Uani 1 1 d . . . . .
C16 C 0.94391(18) 0.50329(17) 0.67993(16) 0.0225(6) Uani 1 1 d . . . . .
H16 H 1.0057 0.5291 0.6843 0.027 Uiso 1 1 calc R . . . .
C36 C 0.88255(16) 0.40457(17) 0.02359(15) 0.0188(5) Uani 1 1 d . . . . .
C47 C 1.06323(17) 0.24315(16) 0.10506(14) 0.0169(5) Uani 1 1 d . . . . .
C50 C 1.16005(17) 0.14999(16) 0.02557(15) 0.0175(5) Uani 1 1 d . . . . .
C3 C 0.63987(16) 0.43091(16) 0.88936(14) 0.0163(5) Uani 1 1 d . . . . .
C6 C 0.62058(17) 0.50470(17) 1.03808(15) 0.0190(5) Uani 1 1 d . . . . .
C30 C 0.24250(18) 0.12585(16) 0.32280(15) 0.0191(5) Uani 1 1 d . U . . .
C53 C 1.06884(17) 0.03342(16) -0.11494(15) 0.0182(5) Uani 1 1 d . . . . .
C45 C 0.77011(17) 0.12588(16) -0.02244(15) 0.0185(5) Uani 1 1 d . . . . .
C10 C 0.59629(17) 0.64103(17) 0.97672(15) 0.0196(5) Uani 1 1 d . . . . .
H10 H 0.5898 0.6748 0.9315 0.024 Uiso 1 1 calc R . . . .
C26 C 0.38234(17) 0.08473(16) 0.35005(15) 0.0194(5) Uani 1 1 d . U . . .
C4 C 0.64622(17) 0.38190(17) 0.96028(15) 0.0203(5) Uani 1 1 d . . . . .
H4A H 0.6569 0.3255 0.9584 0.024 Uiso 1 1 calc R . . . .
C17 C 0.89653(17) 0.43310(17) 0.61707(15) 0.0191(5) Uani 1 1 d . . . . .
C43 C 0.84579(17) 0.53381(17) 0.20413(16) 0.0204(5) Uani 1 1 d . . . . .
H43 H 0.8427 0.4930 0.2433 0.024 Uiso 1 1 calc R . . . .
C44 C 0.85779(16) 0.50914(16) 0.12721(15) 0.0177(5) Uani 1 1 d . . . . .
C31 C 0.11051(17) 0.20023(18) 0.31787(16) 0.0230(5) Uani 1 1 d . U . . .
H31 H 0.0713 0.1794 0.2652 0.028 Uiso 1 1 calc R . . . .
C14 C 0.80762(17) 0.49830(16) 0.72528(15) 0.0171(5) Uani 1 1 d . . . . .
C52 C 1.16630(18) 0.05282(17) -0.08681(15) 0.0207(5) Uani 1 1 d . . . . .
H52 H 1.2005 0.0277 -0.1152 0.025 Uiso 1 1 calc R . . . .
C38 C 0.87186(18) 0.54980(18) -0.01135(16) 0.0240(6) Uani 1 1 d . . . . .
H38 H 0.8713 0.5920 -0.0495 0.029 Uiso 1 1 calc R . . . .
C37 C 0.88318(18) 0.46948(17) -0.03342(16) 0.0224(6) Uani 1 1 d . . . . .
H37 H 0.8912 0.4574 -0.0853 0.027 Uiso 1 1 calc R . . . .
C20 C 0.80361(17) 0.29984(16) 0.49041(15) 0.0187(5) Uani 1 1 d . . . . .
C7 C 0.61240(18) 0.54107(19) 1.11295(15) 0.0232(6) Uani 1 1 d . . . . .
H7 H 0.6168 0.5076 1.1584 0.028 Uiso 1 1 calc R . . . .
C33 C 0.17284(17) 0.26849(17) 0.44300(16) 0.0213(5) Uani 1 1 d . . . . .
H33 H 0.1809 0.3040 0.4910 0.026 Uiso 1 1 calc R . . . .
C46 C 1.01342(16) 0.17643(16) 0.04055(14) 0.0153(5) Uani 1 1 d . . . . .
C5 C 0.63645(17) 0.41844(18) 1.03051(15) 0.0219(5) Uani 1 1 d . . . . .
H5 H 0.6403 0.3856 1.0763 0.026 Uiso 1 1 calc R . . . .
C29 C 0.20930(19) 0.07784(17) 0.24622(16) 0.0239(6) Uani 1 1 d . . . . .
H29 H 0.1497 0.0754 0.2122 0.029 Uiso 1 1 calc R . . . .
C39 C 0.86073(17) 0.57238(17) 0.06773(16) 0.0211(5) Uani 1 1 d . . . . .
C51 C 1.21051(17) 0.10922(17) -0.01701(15) 0.0202(5) Uani 1 1 d . . . . .
H51 H 1.2750 0.1208 0.0027 0.024 Uiso 1 1 calc R . . . .
C23 C 0.56921(18) 0.14127(17) 0.52675(16) 0.0216(5) Uani 1 1 d . . . . .
H23 H 0.5996 0.1707 0.5789 0.026 Uiso 1 1 calc R . . . .
C40 C 0.85126(19) 0.65769(18) 0.08804(18) 0.0264(6) Uani 1 1 d . . . . .
H40 H 0.8522 0.6991 0.0492 0.032 Uiso 1 1 calc R . . . .
C25 C 0.53849(18) 0.05224(17) 0.41433(17) 0.0239(6) Uani 1 1 d . . . . .
H25 H 0.5409 0.0111 0.3744 0.029 Uiso 1 1 calc R . . . .
C41 C 0.8408(2) 0.68072(18) 0.16345(18) 0.0277(6) Uani 1 1 d . . . . .
H41 H 0.8352 0.7374 0.1757 0.033 Uiso 1 1 calc R . . . .
C32 C 0.09590(18) 0.25695(18) 0.37309(16) 0.0251(6) Uani 1 1 d . . . . .
H32 H 0.0451 0.2828 0.3659 0.030 Uiso 1 1 calc R . . . .
C19 C 0.89678(18) 0.33950(17) 0.49974(15) 0.0222(6) Uani 1 1 d . . . . .
H19 H 0.9277 0.3217 0.4638 0.027 Uiso 1 1 calc R . . . .
C18 C 0.94259(18) 0.40512(18) 0.56237(16) 0.0237(6) Uani 1 1 d . . . . .
H18 H 1.0047 0.4313 0.5686 0.028 Uiso 1 1 calc R . . . .
C66 C 0.61284(19) 0.4455(2) 0.44392(17) 0.0286(6) Uani 1 1 d . . . . .
H66A H 0.6311 0.4790 0.4969 0.043 Uiso 1 1 calc GR . . . .
H66B H 0.5958 0.3842 0.4514 0.043 Uiso 1 1 calc GR . . . .
H66C H 0.5607 0.4633 0.4078 0.043 Uiso 1 1 calc GR . . . .
C27 C 0.3569(2) 0.03588(18) 0.27423(16) 0.0269(6) Uani 1 1 d . . . . .
H27 H 0.3971 0.0059 0.2587 0.032 Uiso 1 1 calc R . . . .
C42 C 0.83847(19) 0.61932(18) 0.22188(17) 0.0247(6) Uani 1 1 d . . . . .
C65 C 0.76684(19) 0.51808(19) 0.44402(19) 0.0314(7) Uani 1 1 d . . . . .
H65 H 0.7715 0.5439 0.4961 0.038 Uiso 1 1 calc R . . . .
C8 C 0.59826(18) 0.62391(19) 1.12073(16) 0.0257(6) Uani 1 1 d . . . . .
H8 H 0.5938 0.6467 1.1709 0.031 Uiso 1 1 calc R . . . .
C24 C 0.60371(18) 0.08046(18) 0.48761(17) 0.0261(6) Uani 1 1 d . . . . .
H24 H 0.6596 0.0632 0.5078 0.031 Uiso 1 1 calc R . . . .
C28 C 0.2692(2) 0.03349(19) 0.22263(17) 0.0294(6) Uani 1 1 d . . . . .
H28 H 0.2499 0.0015 0.1710 0.035 Uiso 1 1 calc R . . . .
C56 C 0.1393(2) -0.04755(19) 0.49264(18) 0.0299(6) Uani 1 1 d . . . . .
H56 H 0.1598 -0.0687 0.5442 0.036 Uiso 1 1 calc R . . . .
C62 C 0.7332(2) 0.2243(2) 0.7678(2) 0.0394(8) Uani 1 1 d . . . . .
H62 H 0.7334 0.2606 0.8128 0.047 Uiso 1 1 calc R . . . .
C59 C 0.5158(2) 0.8866(2) 0.90369(18) 0.0328(7) Uani 1 1 d . . . . .
H59 H 0.5324 0.9373 0.9396 0.039 Uiso 1 1 calc R . . . .
C57 C 0.0111(2) -0.0463(2) 0.37023(18) 0.0397(8) Uani 1 1 d . . . . .
H57A H -0.0371 -0.0170 0.3739 0.060 Uiso 1 1 calc GR . . . .
H57B H -0.0144 -0.0956 0.3293 0.060 Uiso 1 1 calc GR . . . .
H57C H 0.0590 -0.0063 0.3545 0.060 Uiso 1 1 calc GR . . . .
C63 C 0.8209(3) 0.1647(2) 0.68919(19) 0.0424(8) Uani 1 1 d . . . . .
H63A H 0.7594 0.1345 0.6580 0.064 Uiso 1 1 calc GR . . . .
H63B H 0.8569 0.1226 0.7108 0.064 Uiso 1 1 calc GR . . . .
H63C H 0.8500 0.2001 0.6535 0.064 Uiso 1 1 calc GR . . . .
C64 C 0.9020(2) 0.2709(2) 0.8104(2) 0.0454(8) Uani 1 1 d . . . . .
H64A H 0.9316 0.3119 0.7788 0.068 Uiso 1 1 calc GR . . . .
H64B H 0.9421 0.2323 0.8330 0.068 Uiso 1 1 calc GR . . . .
H64C H 0.8899 0.3022 0.8548 0.068 Uiso 1 1 calc GR . . . .
C58 C -0.0118(2) -0.1415(2) 0.4827(2) 0.0429(8) Uani 1 1 d . . . . .
H58A H -0.0342 -0.1939 0.4454 0.064 Uiso 1 1 calc GR . . . .
H58B H -0.0634 -0.1180 0.4878 0.064 Uiso 1 1 calc GR . . . .
H58C H 0.0215 -0.1553 0.5363 0.064 Uiso 1 1 calc GR . . . .
C67 C 0.6749(3) 0.4140(2) 0.32776(19) 0.0447(8) Uani 1 1 d . . . . .
H67A H 0.6461 0.3535 0.3291 0.067 Uiso 1 1 calc GR . . . .
H67B H 0.7335 0.4178 0.3160 0.067 Uiso 1 1 calc GR . . . .
H67C H 0.6350 0.4397 0.2853 0.067 Uiso 1 1 calc GR . . . .
C60 C 0.4151(3) 0.8032(3) 0.7801(2) 0.0585(11) Uani 1 1 d . . . . .
H60A H 0.4652 0.7738 0.7846 0.088 Uiso 1 1 calc GR . . . .
H60B H 0.3944 0.8189 0.7242 0.088 Uiso 1 1 calc GR . . . .
H60C H 0.3645 0.7648 0.7937 0.088 Uiso 1 1 calc GR . . . .
C61 C 0.3900(3) 0.9473(3) 0.8237(3) 0.0625(12) Uani 1 1 d . . . . .
H61A H 0.3308 0.9231 0.8327 0.094 Uiso 1 1 calc GR . . . .
H61B H 0.3809 0.9640 0.7678 0.094 Uiso 1 1 calc GR . . . .
H61C H 0.4210 0.9980 0.8621 0.094 Uiso 1 1 calc GR . . . .
H15B H 0.303(2) 0.148(3) 0.764(3) 0.080(17) Uiso 0.898(5) 1 d D . P A 1
O17 O 0.4617(17) 0.1283(16) 0.8512(15) 0.054(8) Uani 0.102(5) 1 d . . P A 2
H17A H 0.4074 0.1317 0.8525 0.081 Uiso 0.102(5) 1 d R . P A 2
H17B H 0.4962 0.1771 0.8751 0.081 Uiso 0.102(5) 1 d R . 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 0.0033 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
O5 Co2 N13 85.95(7) . . ?
O5 Co2 N3 169.53(7) . 2_666 ?
O5 Co2 N17 91.53(7) . . ?
N10 Co2 O5 85.00(7) . . ?
N10 Co2 N15 176.70(8) . . ?
N10 Co2 N13 106.14(7) . . ?
N10 Co2 N3 92.22(8) . 2_666 ?
N10 Co2 N17 104.60(8) . . ?
N15 Co2 O5 98.26(7) . . ?
N15 Co2 N13 74.72(7) . . ?
N15 Co2 N3 84.66(7) . 2_666 ?
N15 Co2 N17 74.89(8) . . ?
N3 Co2 N13 85.13(8) 2_666 . ?
N17 Co2 N13 148.80(8) . . ?
N17 Co2 N3 98.94(8) . 2_666 ?
O3 Co1 N7 165.74(7) . . ?
O3 Co1 N1 89.32(8) . . ?
O1 Co1 O3 90.90(7) . . ?
O1 Co1 N7 90.44(8) . . ?
O1 Co1 N1 165.87(8) . . ?
N7 Co1 N1 92.82(8) . . ?
N6 Co1 O3 92.56(8) . . ?
N6 Co1 O1 85.12(8) . . ?
N6 Co1 N7 101.70(8) . . ?
N6 Co1 N12 177.67(9) . . ?
N6 Co1 N1 80.76(8) . . ?
N12 Co1 O3 85.20(8) . . ?
N12 Co1 O1 94.29(8) . . ?
N12 Co1 N7 80.55(8) . . ?
N12 Co1 N1 99.81(8) . . ?
O8 Co3 N29 84.92(8) . . ?
O8 Co3 N24 165.06(8) . . ?
O8 Co3 N18 89.87(8) . . ?
O8 Co3 N23 92.95(8) . . ?
O6 Co3 O8 91.57(7) . . ?
O6 Co3 N29 88.19(8) . . ?
O6 Co3 N24 91.30(8) . . ?
O6 Co3 N18 165.23(8) . . ?
O6 Co3 N23 84.85(8) . . ?
N29 Co3 N24 80.52(9) . . ?
N29 Co3 N18 106.58(8) . . ?
N29 Co3 N23 172.67(9) . . ?
N24 Co3 N18 91.09(9) . . ?
N24 Co3 N23 101.91(8) . . ?
N23 Co3 N18 80.39(8) . . ?
C47 O8 Co3 110.72(15) . . ?
C36 O6 Co3 111.01(15) . . ?
C14 O3 Co1 110.56(15) . . ?
C3 O1 Co1 110.42(15) . . ?
Co2 O5 H5A 109.7 . . ?
Co2 O5 H5B 109.6 . . ?
H5A O5 H5B 104.3 . . ?
C53 O9 H9 109.5 . . ?
C20 O4 H4 109.5 . . ?
C9 O2 H2 109.5 . . ?
N8 N7 Co1 142.61(15) . . ?
C12 N7 Co1 110.45(15) . . ?
C12 N7 N8 106.82(19) . . ?
N5 N6 Co1 121.33(15) . . ?
N5 N6 C2 124.50(19) . . ?
C2 N6 Co1 114.11(15) . . ?
N11 N12 Co1 121.19(15) . . ?
N11 N12 C13 124.91(19) . . ?
C13 N12 Co1 113.86(15) . . ?
N2 N1 Co1 142.63(15) . . ?
N2 N1 C1 106.66(18) . . ?
C1 N1 Co1 110.65(15) . . ?
N9 N10 Co2 120.38(15) . . ?
C12 N10 Co2 134.80(16) . . ?
C12 N10 N9 104.78(18) . . ?
N28 N29 Co3 120.94(16) . . ?
N28 N29 C46 125.1(2) . . ?
C46 N29 Co3 113.56(16) . . ?
N6 N5 C1 106.72(18) . . ?
N20 N19 N18 108.43(19) . . ?
C30 N15 Co2 120.32(16) . . ?
C30 N15 C26 118.8(2) . . ?
C26 N15 Co2 119.99(16) . . ?
N3 N2 N1 106.77(18) . . ?
N25 N24 Co3 142.16(16) . . ?
N25 N24 C45 106.3(2) . . ?
C45 N24 Co3 111.30(16) . . ?
N12 N11 C12 106.48(18) . . ?
N19 N18 Co3 142.80(16) . . ?
N19 N18 C34 106.57(19) . . ?
C34 N18 Co3 110.62(16) . . ?
N14 N13 Co2 112.04(14) . . ?
C33 N13 Co2 140.74(17) . . ?
C33 N13 N14 105.08(19) . . ?
C42 O7 H7A 109.5 . . ?
N2 N3 Co2 123.96(14) . 2_666 ?
N2 N3 N4 111.43(18) . . ?
N4 N3 Co2 122.34(15) . 2_666 ?
N9 N8 N7 108.08(18) . . ?
N22 N23 Co3 120.92(16) . . ?
N22 N23 C35 125.3(2) . . ?
C35 N23 Co3 113.76(16) . . ?
N16 N17 Co2 113.01(14) . . ?
C23 N17 Co2 141.89(18) . . ?
C23 N17 N16 104.9(2) . . ?
N29 N28 C45 107.13(19) . . ?
N13 N14 C30 119.03(19) . . ?
C31 N14 N13 110.9(2) . . ?
C31 N14 C30 130.0(2) . . ?
N23 N22 C34 106.68(19) . . ?
N19 N20 N21 109.29(19) . . ?
C1 N4 N3 103.41(18) . . ?
N17 N16 C26 119.21(19) . . ?
C25 N16 N17 110.7(2) . . ?
C25 N16 C26 129.9(2) . . ?
H13A O13 H13B 104.5 . . ?
H12A O12 H12B 109.5 . . ?
C45 N27 N26 103.9(2) . . ?
C65 N33 C66 120.4(2) . . ?
C65 N33 C67 122.6(3) . . ?
C67 N33 C66 116.9(2) . . ?
C34 N21 N20 105.60(19) . . ?
N8 N9 N10 109.94(19) . . ?
N26 N25 N24 107.22(19) . . ?
N25 N26 N27 110.8(2) . . ?
N18 C34 N22 121.3(2) . . ?
N21 C34 N18 110.1(2) . . ?
N21 C34 N22 128.5(2) . . ?
C59 N31 C60 120.3(3) . . ?
C59 N31 C61 121.5(3) . . ?
C60 N31 C61 117.5(3) . . ?
N23 C35 C36 110.0(2) . . ?
N23 C35 C44 128.6(2) . . ?
C36 C35 C44 121.4(2) . . ?
C56 N30 C57 121.7(3) . . ?
C56 N30 C58 121.0(2) . . ?
C57 N30 C58 117.3(2) . . ?
N7 C12 N11 121.3(2) . . ?
N10 C12 N7 110.4(2) . . ?
N10 C12 N11 128.3(2) . . ?
N12 C13 C22 128.5(2) . . ?
N12 C13 C14 110.2(2) . . ?
C14 C13 C22 121.1(2) . . ?
N1 C1 N5 120.5(2) . . ?
N4 C1 N1 111.7(2) . . ?
N4 C1 N5 127.7(2) . . ?
C48 C49 H49 118.8 . . ?
C48 C49 C50 122.5(2) . . ?
C50 C49 H49 118.8 . . ?
C6 C11 C2 115.9(2) . . ?
C10 C11 C2 124.2(2) . . ?
C10 C11 C6 119.9(2) . . ?
N6 C2 C11 127.9(2) . . ?
N6 C2 C3 109.9(2) . . ?
C3 C2 C11 122.2(2) . . ?
H15A O15 H15B 104.2 . . ?
C16 C15 H15 120.4 . . ?
C16 C15 C14 119.1(2) . . ?
C14 C15 H15 120.4 . . ?
O2 C9 C10 121.4(2) . . ?
O2 C9 C8 117.5(2) . . ?
C10 C9 C8 121.1(2) . . ?
C49 C48 H48 120.4 . . ?
C49 C48 C47 119.3(2) . . ?
C47 C48 H48 120.4 . . ?
C62 N32 C63 120.7(3) . . ?
C62 N32 C64 122.2(3) . . ?
C63 N32 C64 117.0(3) . . ?
C55 C54 H54 120.1 . . ?
C53 C54 H54 120.1 . . ?
C53 C54 C55 119.9(2) . . ?
C21 C22 C13 124.2(2) . . ?
C21 C22 C17 119.3(2) . . ?
C17 C22 C13 116.5(2) . . ?
C22 C21 H21 119.9 . . ?
C20 C21 C22 120.2(2) . . ?
C20 C21 H21 119.9 . . ?
C54 C55 C50 119.2(2) . . ?
C54 C55 C46 124.3(2) . . ?
C50 C55 C46 116.5(2) . . ?
C15 C16 H16 118.6 . . ?
C15 C16 C17 122.8(2) . . ?
C17 C16 H16 118.6 . . ?
O6 C36 C35 120.2(2) . . ?
O6 C36 C37 119.8(2) . . ?
C37 C36 C35 120.0(2) . . ?
O8 C47 C48 120.1(2) . . ?
O8 C47 C46 120.0(2) . . ?
C46 C47 C48 119.8(2) . . ?
C55 C50 C49 120.3(2) . . ?
C51 C50 C49 120.6(2) . . ?
C51 C50 C55 119.0(2) . . ?
O1 C3 C2 120.3(2) . . ?
O1 C3 C4 120.7(2) . . ?
C4 C3 C2 119.0(2) . . ?
C11 C6 C5 120.2(2) . . ?
C7 C6 C11 118.0(2) . . ?
C7 C6 C5 121.8(2) . . ?
N15 C30 N14 112.4(2) . . ?
N15 C30 C29 123.2(2) . . ?
C29 C30 N14 124.4(2) . . ?
O9 C53 C54 117.3(2) . . ?
O9 C53 C52 121.3(2) . . ?
C54 C53 C52 121.4(2) . . ?
N24 C45 N28 119.7(2) . . ?
N27 C45 N24 111.8(2) . . ?
N27 C45 N28 128.5(2) . . ?
C11 C10 H10 120.1 . . ?
C9 C10 C11 119.8(2) . . ?
C9 C10 H10 120.1 . . ?
N15 C26 N16 112.2(2) . . ?
N15 C26 C27 122.8(2) . . ?
C27 C26 N16 125.1(2) . . ?
C3 C4 H4A 120.5 . . ?
C5 C4 C3 119.1(2) . . ?
C5 C4 H4A 120.5 . . ?
C22 C17 C16 120.5(2) . . ?
C18 C17 C22 119.3(2) . . ?
C18 C17 C16 120.2(2) . . ?
C44 C43 H43 119.9 . . ?
C42 C43 H43 119.9 . . ?
C42 C43 C44 120.2(2) . . ?
C43 C44 C35 125.2(2) . . ?
C43 C44 C39 118.9(2) . . ?
C39 C44 C35 116.0(2) . . ?
N14 C31 H31 126.6 . . ?
C32 C31 N14 106.9(2) . . ?
C32 C31 H31 126.6 . . ?
O3 C14 C13 119.9(2) . . ?
O3 C14 C15 120.3(2) . . ?
C15 C14 C13 119.8(2) . . ?
C53 C52 H52 120.4 . . ?
C51 C52 C53 119.3(2) . . ?
C51 C52 H52 120.4 . . ?
C37 C38 H38 118.5 . . ?
C37 C38 C39 122.9(2) . . ?
C39 C38 H38 118.5 . . ?
C36 C37 H37 120.5 . . ?
C38 C37 C36 118.9(2) . . ?
C38 C37 H37 120.5 . . ?
O4 C20 C21 117.0(2) . . ?
O4 C20 C19 122.3(2) . . ?
C21 C20 C19 120.7(2) . . ?
C6 C7 H7 119.0 . . ?
C8 C7 C6 122.0(2) . . ?
C8 C7 H7 119.0 . . ?
N13 C33 H33 124.4 . . ?
N13 C33 C32 111.2(2) . . ?
C32 C33 H33 124.4 . . ?
N29 C46 C55 128.2(2) . . ?
N29 C46 C47 110.5(2) . . ?
C47 C46 C55 121.2(2) . . ?
C6 C5 H5 118.2 . . ?
C4 C5 C6 123.5(2) . . ?
C4 C5 H5 118.2 . . ?
C30 C29 H29 121.6 . . ?
C30 C29 C28 116.8(2) . . ?
C28 C29 H29 121.6 . . ?
C44 C39 C38 120.7(2) . . ?
C40 C39 C44 118.8(2) . . ?
C40 C39 C38 120.5(2) . . ?
C50 C51 H51 119.4 . . ?
C52 C51 C50 121.2(2) . . ?
C52 C51 H51 119.4 . . ?
N17 C23 H23 124.3 . . ?
N17 C23 C24 111.3(2) . . ?
C24 C23 H23 124.3 . . ?
C39 C40 H40 119.3 . . ?
C41 C40 C39 121.4(3) . . ?
C41 C40 H40 119.3 . . ?
N16 C25 H25 126.3 . . ?
C24 C25 N16 107.4(2) . . ?
C24 C25 H25 126.3 . . ?
C40 C41 H41 120.1 . . ?
C40 C41 C42 119.9(2) . . ?
C42 C41 H41 120.1 . . ?
C31 C32 C33 105.9(2) . . ?
C31 C32 H32 127.0 . . ?
C33 C32 H32 127.0 . . ?
C20 C19 H19 120.1 . . ?
C18 C19 C20 119.7(2) . . ?
C18 C19 H19 120.1 . . ?
C17 C18 H18 119.6 . . ?
C19 C18 C17 120.8(2) . . ?
C19 C18 H18 119.6 . . ?
N33 C66 H66A 109.5 . . ?
N33 C66 H66B 109.5 . . ?
N33 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C26 C27 H27 121.5 . . ?
C28 C27 C26 117.1(2) . . ?
C28 C27 H27 121.5 . . ?
O7 C42 C43 122.0(2) . . ?
O7 C42 C41 117.2(2) . . ?
C41 C42 C43 120.8(2) . . ?
N33 C65 H65 117.1 . . ?
O16 C65 N33 125.9(3) . . ?
O16 C65 H65 117.1 . . ?
C9 C8 H8 120.4 . . ?
C7 C8 C9 119.2(2) . . ?
C7 C8 H8 120.4 . . ?
C23 C24 H24 127.2 . . ?
C25 C24 C23 105.6(2) . . ?
C25 C24 H24 127.2 . . ?
C29 C28 H28 119.4 . . ?
C27 C28 C29 121.3(2) . . ?
C27 C28 H28 119.4 . . ?
O11 C56 N30 124.8(3) . . ?
O11 C56 H56 117.6 . . ?
N30 C56 H56 117.6 . . ?
O14 C62 N32 125.1(3) . . ?
O14 C62 H62 117.4 . . ?
N32 C62 H62 117.4 . . ?
O10 C59 N31 125.2(3) . . ?
O10 C59 H59 117.4 . . ?
N31 C59 H59 117.4 . . ?
N30 C57 H57A 109.5 . . ?
N30 C57 H57B 109.5 . . ?
N30 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
N32 C63 H63A 109.5 . . ?
N32 C63 H63B 109.5 . . ?
N32 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
N32 C64 H64A 109.5 . . ?
N32 C64 H64B 109.5 . . ?
N32 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
N30 C58 H58A 109.5 . . ?
N30 C58 H58B 109.5 . . ?
N30 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
N33 C67 H67A 109.5 . . ?
N33 C67 H67B 109.5 . . ?
N33 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
N31 C60 H60A 109.5 . . ?
N31 C60 H60B 109.5 . . ?
N31 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
N31 C61 H61A 109.5 . . ?
N31 C61 H61B 109.5 . . ?
N31 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
H17A O17 H17B 104.5 . . ?
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
Co2 O5 2.0955(17) . ?
Co2 N10 2.0875(19) . ?
Co2 N15 2.089(2) . ?
Co2 N13 2.168(2) . ?
Co2 N3 2.155(2) 2_666 ?
Co2 N17 2.147(2) . ?
Co1 O3 1.8935(17) . ?
Co1 O1 1.8915(16) . ?
Co1 N7 1.908(2) . ?
Co1 N6 1.8870(19) . ?
Co1 N12 1.8898(19) . ?
Co1 N1 1.9118(19) . ?
Co3 O8 1.8918(17) . ?
Co3 O6 1.8843(17) . ?
Co3 N29 1.8975(19) . ?
Co3 N24 1.900(2) . ?
Co3 N18 1.915(2) . ?
Co3 N23 1.902(2) . ?
O8 C47 1.315(3) . ?
O6 C36 1.300(3) . ?
O3 C14 1.301(3) . ?
O1 C3 1.302(3) . ?
O5 H5A 0.8551 . ?
O5 H5B 0.8548 . ?
O9 H9 0.8200 . ?
O9 C53 1.358(3) . ?
O4 H4 0.8200 . ?
O4 C20 1.355(3) . ?
O2 H2 0.8200 . ?
O2 C9 1.353(3) . ?
N7 N8 1.345(3) . ?
N7 C12 1.342(3) . ?
N6 N5 1.307(3) . ?
N6 C2 1.357(3) . ?
O11 C56 1.233(3) . ?
N12 N11 1.302(3) . ?
N12 C13 1.358(3) . ?
N1 N2 1.334(3) . ?
N1 C1 1.354(3) . ?
N10 N9 1.371(3) . ?
N10 C12 1.331(3) . ?
N29 N28 1.287(3) . ?
N29 C46 1.368(3) . ?
N5 C1 1.396(3) . ?
N19 N18 1.338(3) . ?
N19 N20 1.318(3) . ?
N15 C30 1.327(3) . ?
N15 C26 1.337(3) . ?
N2 N3 1.324(3) . ?
N24 N25 1.341(3) . ?
N24 C45 1.346(3) . ?
N11 C12 1.386(3) . ?
N18 C34 1.345(3) . ?
N13 N14 1.369(3) . ?
N13 C33 1.322(3) . ?
O7 H7A 0.8200 . ?
O7 C42 1.353(3) . ?
N3 Co2 2.155(2) 2_666 ?
N3 N4 1.366(3) . ?
N8 N9 1.310(3) . ?
N23 N22 1.309(3) . ?
N23 C35 1.357(3) . ?
N17 N16 1.372(3) . ?
N17 C23 1.327(3) . ?
N28 C45 1.405(3) . ?
N14 C30 1.414(3) . ?
N14 C31 1.361(3) . ?
N22 C34 1.386(3) . ?
N20 N21 1.358(3) . ?
N4 C1 1.314(3) . ?
N16 C26 1.400(3) . ?
N16 C25 1.366(3) . ?
O13 H13A 0.8498 . ?
O13 H13B 0.8501 . ?
O12 H12A 0.8503 . ?
O12 H12B 0.8495 . ?
N27 N26 1.363(3) . ?
N27 C45 1.318(3) . ?
N33 C66 1.448(3) . ?
N33 C65 1.310(4) . ?
N33 C67 1.444(4) . ?
N21 C34 1.327(3) . ?
O10 C59 1.231(3) . ?
N25 N26 1.325(3) . ?
O16 C65 1.235(4) . ?
N31 C59 1.305(4) . ?
N31 C60 1.442(4) . ?
N31 C61 1.463(4) . ?
C35 C36 1.431(3) . ?
C35 C44 1.445(3) . ?
N30 C56 1.333(4) . ?
N30 C57 1.449(4) . ?
N30 C58 1.460(4) . ?
O14 C62 1.228(4) . ?
C13 C22 1.450(3) . ?
C13 C14 1.437(3) . ?
C49 H49 0.9300 . ?
C49 C48 1.358(3) . ?
C49 C50 1.425(3) . ?
C11 C2 1.445(3) . ?
C11 C6 1.425(3) . ?
C11 C10 1.395(3) . ?
C2 C3 1.431(3) . ?
O15 H15A 0.8501 . ?
O15 H15B 0.821(10) . ?
C15 H15 0.9300 . ?
C15 C16 1.364(3) . ?
C15 C14 1.411(4) . ?
C9 C10 1.386(3) . ?
C9 C8 1.402(4) . ?
C48 H48 0.9300 . ?
C48 C47 1.419(3) . ?
N32 C62 1.336(4) . ?
N32 C63 1.437(4) . ?
N32 C64 1.444(4) . ?
C54 H54 0.9300 . ?
C54 C55 1.404(3) . ?
C54 C53 1.384(3) . ?
C22 C21 1.400(3) . ?
C22 C17 1.417(3) . ?
C21 H21 0.9300 . ?
C21 C20 1.387(3) . ?
C55 C50 1.424(3) . ?
C55 C46 1.445(3) . ?
C16 H16 0.9300 . ?
C16 C17 1.428(4) . ?
C36 C37 1.411(4) . ?
C47 C46 1.417(3) . ?
C50 C51 1.410(3) . ?
C3 C4 1.422(3) . ?
C6 C7 1.411(3) . ?
C6 C5 1.426(4) . ?
C30 C29 1.382(3) . ?
C53 C52 1.403(4) . ?
C10 H10 0.9300 . ?
C26 C27 1.382(4) . ?
C4 H4A 0.9300 . ?
C4 C5 1.353(4) . ?
C17 C18 1.408(3) . ?
C43 H43 0.9300 . ?
C43 C44 1.405(3) . ?
C43 C42 1.394(3) . ?
C44 C39 1.424(3) . ?
C31 H31 0.9300 . ?
C31 C32 1.357(4) . ?
C52 H52 0.9300 . ?
C52 C51 1.370(3) . ?
C38 H38 0.9300 . ?
C38 C37 1.357(4) . ?
C38 C39 1.426(4) . ?
C37 H37 0.9300 . ?
C20 C19 1.398(4) . ?
C7 H7 0.9300 . ?
C7 C8 1.364(4) . ?
C33 H33 0.9300 . ?
C33 C32 1.397(4) . ?
C5 H5 0.9300 . ?
C29 H29 0.9300 . ?
C29 C28 1.386(4) . ?
C39 C40 1.413(4) . ?
C51 H51 0.9300 . ?
C23 H23 0.9300 . ?
C23 C24 1.405(4) . ?
C40 H40 0.9300 . ?
C40 C41 1.365(4) . ?
C25 H25 0.9300 . ?
C25 C24 1.353(4) . ?
C41 H41 0.9300 . ?
C41 C42 1.390(4) . ?
C32 H32 0.9300 . ?
C19 H19 0.9300 . ?
C19 C18 1.377(4) . ?
C18 H18 0.9300 . ?
C66 H66A 0.9600 . ?
C66 H66B 0.9600 . ?
C66 H66C 0.9600 . ?
C27 H27 0.9300 . ?
C27 C28 1.380(4) . ?
C65 H65 0.9300 . ?
C8 H8 0.9300 . ?
C24 H24 0.9300 . ?
C28 H28 0.9300 . ?
C56 H56 0.9300 . ?
C62 H62 0.9300 . ?
C59 H59 0.9300 . ?
C57 H57A 0.9600 . ?
C57 H57B 0.9600 . ?
C57 H57C 0.9600 . ?
C63 H63A 0.9600 . ?
C63 H63B 0.9600 . ?
C63 H63C 0.9600 . ?
C64 H64A 0.9600 . ?
C64 H64B 0.9600 . ?
C64 H64C 0.9600 . ?
C58 H58A 0.9600 . ?
C58 H58B 0.9600 . ?
C58 H58C 0.9600 . ?
C67 H67A 0.9600 . ?
C67 H67B 0.9600 . ?
C67 H67C 0.9600 . ?
C60 H60A 0.9600 . ?
C60 H60B 0.9600 . ?
C60 H60C 0.9600 . ?
C61 H61A 0.9600 . ?
C61 H61B 0.9600 . ?
C61 H61C 0.9600 . ?
O17 H17A 0.8501 . ?
O17 H17B 0.8501 . ?
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
Co2 N10 N9 N8 -177.66(14) . . . . ?
Co2 N10 C12 N7 177.07(16) . . . . ?
Co2 N10 C12 N11 -0.9(4) . . . . ?
Co2 N15 C30 N14 -6.8(3) . . . . ?
Co2 N15 C30 C29 171.2(2) . . . . ?
Co2 N15 C26 N16 9.3(3) . . . . ?
Co2 N15 C26 C27 -170.0(2) . . . . ?
Co2 N13 N14 C30 11.4(3) . . . . ?
Co2 N13 N14 C31 -166.43(17) . . . . ?
Co2 N13 C33 C32 160.0(2) . . . . ?
Co2 N3 N4 C1 -163.80(15) 2_666 . . . ?
Co2 N17 N16 C26 -1.8(3) . . . . ?
Co2 N17 N16 C25 -177.01(17) . . . . ?
Co2 N17 C23 C24 175.6(2) . . . . ?
Co1 O3 C14 C13 -5.6(3) . . . . ?
Co1 O3 C14 C15 173.01(18) . . . . ?
Co1 O1 C3 C2 -0.7(3) . . . . ?
Co1 O1 C3 C4 178.89(18) . . . . ?
Co1 N7 N8 N9 175.1(2) . . . . ?
Co1 N7 C12 N10 -176.57(15) . . . . ?
Co1 N7 C12 N11 1.6(3) . . . . ?
Co1 N6 N5 C1 -0.8(2) . . . . ?
Co1 N6 C2 C11 175.93(19) . . . . ?
Co1 N6 C2 C3 -4.0(2) . . . . ?
Co1 N12 N11 C12 1.3(2) . . . . ?
Co1 N12 C13 C22 -174.90(19) . . . . ?
Co1 N12 C13 C14 0.4(2) . . . . ?
Co1 N1 N2 N3 -177.8(2) . . . . ?
Co1 N1 C1 N5 0.4(3) . . . . ?
Co1 N1 C1 N4 178.88(16) . . . . ?
Co3 O8 C47 C48 179.72(18) . . . . ?
Co3 O8 C47 C46 -0.4(3) . . . . ?
Co3 O6 C36 C35 0.0(3) . . . . ?
Co3 O6 C36 C37 -179.03(18) . . . . ?
Co3 N29 N28 C45 -7.0(3) . . . . ?
Co3 N29 C46 C55 -171.5(2) . . . . ?
Co3 N29 C46 C47 6.0(2) . . . . ?
Co3 N24 N25 N26 -174.6(2) . . . . ?
Co3 N24 C45 N28 -1.8(3) . . . . ?
Co3 N24 C45 N27 176.97(17) . . . . ?
Co3 N18 C34 N22 -2.5(3) . . . . ?
Co3 N18 C34 N21 179.03(16) . . . . ?
Co3 N23 N22 C34 -0.3(2) . . . . ?
Co3 N23 C35 C36 5.1(2) . . . . ?
Co3 N23 C35 C44 -176.0(2) . . . . ?
O8 Co3 O6 C36 -90.53(16) . . . . ?
O8 Co3 N29 N28 -178.10(18) . . . . ?
O8 Co3 N29 C46 -5.20(16) . . . . ?
O8 Co3 N24 N25 158.9(3) . . . . ?
O8 Co3 N24 C45 -14.6(4) . . . . ?
O8 C47 C46 N29 -3.8(3) . . . . ?
O8 C47 C46 C55 174.0(2) . . . . ?
O6 Co3 O8 C47 -85.05(15) . . . . ?
O6 Co3 N29 N28 -86.36(18) . . . . ?
O6 Co3 N29 C46 86.53(16) . . . . ?
O6 Co3 N24 N25 -100.1(3) . . . . ?
O6 Co3 N24 C45 86.41(17) . . . . ?
O6 C36 C37 C38 -179.2(2) . . . . ?
O3 Co1 O1 C3 91.23(16) . . . . ?
O3 Co1 N6 N5 89.74(18) . . . . ?
O3 Co1 N6 C2 -87.60(17) . . . . ?
O3 Co1 N12 N11 179.79(18) . . . . ?
O3 Co1 N12 C13 -2.66(16) . . . . ?
O1 Co1 O3 C14 98.66(16) . . . . ?
O1 Co1 N6 N5 -179.57(18) . . . . ?
O1 Co1 N6 C2 3.09(16) . . . . ?
O1 Co1 N12 N11 89.25(18) . . . . ?
O1 Co1 N12 C13 -93.21(16) . . . . ?
O1 C3 C4 C5 178.3(2) . . . . ?
O9 C53 C52 C51 -179.3(2) . . . . ?
O4 C20 C19 C18 179.2(2) . . . . ?
O2 C9 C10 C11 179.5(2) . . . . ?
O2 C9 C8 C7 179.7(2) . . . . ?
N7 Co1 O3 C14 3.3(4) . . . . ?
N7 Co1 O1 C3 -102.96(16) . . . . ?
N7 Co1 N6 N5 -90.14(18) . . . . ?
N7 Co1 N6 C2 92.53(17) . . . . ?
N7 Co1 N12 N11 -0.48(17) . . . . ?
N7 Co1 N12 C13 177.06(17) . . . . ?
N7 N8 N9 N10 0.0(2) . . . . ?
N6 Co1 O3 C14 -176.19(16) . . . . ?
N6 Co1 O1 C3 -1.26(16) . . . . ?
N6 N5 C1 N1 0.2(3) . . . . ?
N6 N5 C1 N4 -178.0(2) . . . . ?
N6 C2 C3 O1 3.1(3) . . . . ?
N6 C2 C3 C4 -176.5(2) . . . . ?
N12 Co1 O3 C14 4.43(16) . . . . ?
N12 Co1 O1 C3 176.48(16) . . . . ?
N12 N11 C12 N7 -1.9(3) . . . . ?
N12 N11 C12 N10 175.9(2) . . . . ?
N12 C13 C22 C21 -4.5(4) . . . . ?
N12 C13 C22 C17 171.8(2) . . . . ?
N12 C13 C14 O3 3.6(3) . . . . ?
N12 C13 C14 C15 -175.1(2) . . . . ?
N1 Co1 O3 C14 -95.47(16) . . . . ?
N1 Co1 O1 C3 0.4(4) . . . . ?
N1 Co1 N6 N5 0.85(17) . . . . ?
N1 Co1 N6 C2 -176.49(17) . . . . ?
N1 Co1 N12 N11 -91.73(18) . . . . ?
N1 Co1 N12 C13 85.81(17) . . . . ?
N1 N2 N3 Co2 164.10(14) . . . 2_666 ?
N1 N2 N3 N4 0.9(2) . . . . ?
N29 Co3 O8 C47 2.99(16) . . . . ?
N29 Co3 O6 C36 -175.39(16) . . . . ?
N29 Co3 N24 N25 172.0(3) . . . . ?
N29 Co3 N24 C45 -1.54(16) . . . . ?
N29 N28 C45 N24 5.5(3) . . . . ?
N29 N28 C45 N27 -173.0(3) . . . . ?
N5 N6 C2 C11 -1.3(4) . . . . ?
N5 N6 C2 C3 178.8(2) . . . . ?
N19 N18 C34 N22 178.5(2) . . . . ?
N19 N18 C34 N21 0.1(3) . . . . ?
N19 N20 N21 C34 0.0(3) . . . . ?
N15 C30 C29 C28 -2.1(4) . . . . ?
N15 C26 C27 C28 -0.1(4) . . . . ?
N2 N1 C1 N5 -177.5(2) . . . . ?
N2 N1 C1 N4 1.0(3) . . . . ?
N2 N3 N4 C1 -0.3(2) . . . . ?
N24 Co3 O8 C47 15.9(4) . . . . ?
N24 Co3 O6 C36 104.14(16) . . . . ?
N24 Co3 N29 N28 5.26(18) . . . . ?
N24 Co3 N29 C46 178.15(17) . . . . ?
N24 N25 N26 N27 0.5(3) . . . . ?
N11 N12 C13 C22 2.5(4) . . . . ?
N11 N12 C13 C14 177.9(2) . . . . ?
N18 Co3 O8 C47 109.66(16) . . . . ?
N18 Co3 O6 C36 4.9(4) . . . . ?
N18 Co3 N29 N28 93.56(18) . . . . ?
N18 Co3 N29 C46 -93.54(17) . . . . ?
N18 Co3 N24 N25 65.3(3) . . . . ?
N18 Co3 N24 C45 -108.17(17) . . . . ?
N18 N19 N20 N21 0.0(3) . . . . ?
N13 N14 C30 N15 -3.7(3) . . . . ?
N13 N14 C30 C29 178.4(2) . . . . ?
N13 N14 C31 C32 -0.2(3) . . . . ?
N13 C33 C32 C31 0.6(3) . . . . ?
N3 N4 C1 N1 -0.5(3) . . . . ?
N3 N4 C1 N5 177.9(2) . . . . ?
N8 N7 C12 N10 0.4(3) . . . . ?
N8 N7 C12 N11 178.6(2) . . . . ?
N23 Co3 O8 C47 -169.98(16) . . . . ?
N23 Co3 O6 C36 2.29(16) . . . . ?
N23 Co3 N24 N25 -15.1(3) . . . . ?
N23 Co3 N24 C45 171.42(16) . . . . ?
N23 N22 C34 N18 1.9(3) . . . . ?
N23 N22 C34 N21 180.0(2) . . . . ?
N23 C35 C36 O6 -3.4(3) . . . . ?
N23 C35 C36 C37 175.6(2) . . . . ?
N23 C35 C44 C43 3.2(4) . . . . ?
N23 C35 C44 C39 -176.6(2) . . . . ?
N17 N16 C26 N15 -4.6(3) . . . . ?
N17 N16 C26 C27 174.8(2) . . . . ?
N17 N16 C25 C24 0.0(3) . . . . ?
N17 C23 C24 C25 -1.0(3) . . . . ?
N28 N29 C46 C55 1.0(4) . . . . ?
N28 N29 C46 C47 178.6(2) . . . . ?
N14 N13 C33 C32 -0.7(3) . . . . ?
N14 C30 C29 C28 175.6(2) . . . . ?
N14 C31 C32 C33 -0.2(3) . . . . ?
N22 N23 C35 C36 -177.9(2) . . . . ?
N22 N23 C35 C44 1.1(4) . . . . ?
N20 N19 N18 Co3 -178.5(2) . . . . ?
N20 N19 N18 C34 -0.1(3) . . . . ?
N20 N21 C34 N18 -0.1(3) . . . . ?
N20 N21 C34 N22 -178.3(2) . . . . ?
N16 N17 C23 C24 0.9(3) . . . . ?
N16 C26 C27 C28 -179.4(3) . . . . ?
N16 C25 C24 C23 0.6(3) . . . . ?
N9 N10 C12 N7 -0.4(3) . . . . ?
N9 N10 C12 N11 -178.4(2) . . . . ?
N25 N24 C45 N28 -177.6(2) . . . . ?
N25 N24 C45 N27 1.1(3) . . . . ?
N26 N27 C45 N24 -0.8(3) . . . . ?
N26 N27 C45 N28 177.8(2) . . . . ?
C35 N23 N22 C34 -177.1(2) . . . . ?
C35 C36 C37 C38 1.8(4) . . . . ?
C35 C44 C39 C38 0.5(3) . . . . ?
C35 C44 C39 C40 179.7(2) . . . . ?
C12 N7 N8 N9 -0.2(2) . . . . ?
C12 N10 N9 N8 0.3(2) . . . . ?
C13 N12 N11 C12 -175.9(2) . . . . ?
C13 C22 C21 C20 173.9(2) . . . . ?
C13 C22 C17 C16 2.6(3) . . . . ?
C13 C22 C17 C18 -176.0(2) . . . . ?
C1 N1 N2 N3 -1.1(2) . . . . ?
C49 C48 C47 O8 -178.1(2) . . . . ?
C49 C48 C47 C46 2.0(4) . . . . ?
C49 C50 C51 C52 -175.7(2) . . . . ?
C11 C2 C3 O1 -176.8(2) . . . . ?
C11 C2 C3 C4 3.6(3) . . . . ?
C11 C6 C7 C8 -1.1(4) . . . . ?
C11 C6 C5 C4 1.5(4) . . . . ?
C2 N6 N5 C1 176.2(2) . . . . ?
C2 C11 C6 C7 -179.7(2) . . . . ?
C2 C11 C6 C5 0.0(3) . . . . ?
C2 C11 C10 C9 -179.1(2) . . . . ?
C2 C3 C4 C5 -2.1(3) . . . . ?
C15 C16 C17 C22 0.4(4) . . . . ?
C15 C16 C17 C18 178.9(2) . . . . ?
C48 C49 C50 C55 -3.5(4) . . . . ?
C48 C49 C50 C51 173.7(2) . . . . ?
C48 C47 C46 N29 176.1(2) . . . . ?
C48 C47 C46 C55 -6.1(4) . . . . ?
C54 C55 C50 C49 177.3(2) . . . . ?
C54 C55 C50 C51 0.0(3) . . . . ?
C54 C55 C46 N29 4.8(4) . . . . ?
C54 C55 C46 C47 -172.5(2) . . . . ?
C54 C53 C52 C51 0.7(4) . . . . ?
C22 C13 C14 O3 179.3(2) . . . . ?
C22 C13 C14 C15 0.6(3) . . . . ?
C22 C21 C20 O4 -177.9(2) . . . . ?
C22 C21 C20 C19 2.9(4) . . . . ?
C22 C17 C18 C19 0.8(4) . . . . ?
C21 C22 C17 C16 179.1(2) . . . . ?
C21 C22 C17 C18 0.5(4) . . . . ?
C21 C20 C19 C18 -1.6(4) . . . . ?
C55 C54 C53 O9 -179.2(2) . . . . ?
C55 C54 C53 C52 0.8(4) . . . . ?
C55 C50 C51 C52 1.5(4) . . . . ?
C16 C15 C14 O3 -176.3(2) . . . . ?
C16 C15 C14 C13 2.3(4) . . . . ?
C16 C17 C18 C19 -177.8(2) . . . . ?
C36 C35 C44 C43 -177.9(2) . . . . ?
C36 C35 C44 C39 2.2(3) . . . . ?
C50 C49 C48 C47 2.8(4) . . . . ?
C50 C55 C46 N29 -177.4(2) . . . . ?
C50 C55 C46 C47 5.3(3) . . . . ?
C3 C4 C5 C6 -0.5(4) . . . . ?
C6 C11 C2 N6 177.6(2) . . . . ?
C6 C11 C2 C3 -2.5(3) . . . . ?
C6 C11 C10 C9 0.9(4) . . . . ?
C6 C7 C8 C9 0.7(4) . . . . ?
C30 N15 C26 N16 178.8(2) . . . . ?
C30 N15 C26 C27 -0.5(4) . . . . ?
C30 N14 C31 C32 -177.7(2) . . . . ?
C30 C29 C28 C27 1.4(4) . . . . ?
C53 C54 C55 C50 -1.2(3) . . . . ?
C53 C54 C55 C46 176.5(2) . . . . ?
C53 C52 C51 C50 -1.9(4) . . . . ?
C45 N24 N25 N26 -1.0(3) . . . . ?
C45 N27 N26 N25 0.2(3) . . . . ?
C10 C11 C2 N6 -2.4(4) . . . . ?
C10 C11 C2 C3 177.5(2) . . . . ?
C10 C11 C6 C7 0.3(3) . . . . ?
C10 C11 C6 C5 179.9(2) . . . . ?
C10 C9 C8 C7 0.5(4) . . . . ?
C26 N15 C30 N14 -176.2(2) . . . . ?
C26 N15 C30 C29 1.7(4) . . . . ?
C26 N16 C25 C24 -174.5(3) . . . . ?
C26 C27 C28 C29 -0.3(4) . . . . ?
C17 C22 C21 C20 -2.3(3) . . . . ?
C43 C44 C39 C38 -179.4(2) . . . . ?
C43 C44 C39 C40 -0.1(4) . . . . ?
C44 C35 C36 O6 177.6(2) . . . . ?
C44 C35 C36 C37 -3.4(4) . . . . ?
C44 C43 C42 O7 -178.9(2) . . . . ?
C44 C43 C42 C41 1.5(4) . . . . ?
C44 C39 C40 C41 0.9(4) . . . . ?
C31 N14 C30 N15 173.7(2) . . . . ?
C31 N14 C30 C29 -4.2(4) . . . . ?
C14 C13 C22 C21 -179.4(2) . . . . ?
C14 C13 C22 C17 -3.0(3) . . . . ?
C14 C15 C16 C17 -2.9(4) . . . . ?
C38 C39 C40 C41 -179.8(3) . . . . ?
C37 C38 C39 C44 -2.2(4) . . . . ?
C37 C38 C39 C40 178.6(2) . . . . ?
C20 C19 C18 C17 -0.3(4) . . . . ?
C7 C6 C5 C4 -178.9(2) . . . . ?
C33 N13 N14 C30 178.4(2) . . . . ?
C33 N13 N14 C31 0.5(3) . . . . ?
C46 N29 N28 C45 -179.0(2) . . . . ?
C46 C55 C50 C49 -0.6(3) . . . . ?
C46 C55 C50 C51 -177.8(2) . . . . ?
C5 C6 C7 C8 179.3(2) . . . . ?
C39 C38 C37 C36 1.0(4) . . . . ?
C39 C40 C41 C42 -0.5(4) . . . . ?
C23 N17 N16 C26 174.6(2) . . . . ?
C23 N17 N16 C25 -0.6(3) . . . . ?
C40 C41 C42 O7 179.7(3) . . . . ?
C40 C41 C42 C43 -0.7(4) . . . . ?
C25 N16 C26 N15 169.5(2) . . . . ?
C25 N16 C26 C27 -11.1(4) . . . . ?
C66 N33 C65 O16 -174.3(3) . . . . ?
C42 C43 C44 C35 179.1(2) . . . . ?
C42 C43 C44 C39 -1.0(4) . . . . ?
C8 C9 C10 C11 -1.3(4) . . . . ?
C57 N30 C56 O11 -1.2(5) . . . . ?
C63 N32 C62 O14 -0.5(5) . . . . ?
C64 N32 C62 O14 178.2(3) . . . . ?
C58 N30 C56 O11 178.2(3) . . . . ?
C67 N33 C65 O16 2.0(4) . . . . ?
C60 N31 C59 O10 2.6(5) . . . . ?
C61 N31 C59 O10 172.3(3) . . . . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168343697
