#------------------------------------------------------------------------------
#$Date: 2020-05-04 19:48:04 +0300 (Mon, 04 May 2020) $
#$Revision: 251493 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/42/7704274.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_7704274
loop_
_publ_author_name
'Rajnák, Cyril'
'Titiš, Ján'
'Moncol', Ján'
'Boča, Roman'
_publ_section_title
;
 Effect of the distant substituent on the slow magnetic relaxation of the
 mononuclear Co(ii) complex with pincer-type ligands.
;
_journal_issue                   14
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4206
_journal_page_last               4210
_journal_paper_doi               10.1039/d0dt00096e
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C14 H18 Co N2 O4, 2(C8 H5 N2 O6)'
_chemical_formula_sum            'C30 H28 Co N6 O16'
_chemical_formula_weight         787.51
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2019-08-05
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-08-05 deposited with the CCDC.	2020-03-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.280(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   27.2275(6)
_cell_length_b                   16.8312(5)
_cell_length_c                   14.5288(3)
_cell_measurement_reflns_used    27896
_cell_measurement_temperature    100
_cell_measurement_theta_max      72.10
_cell_measurement_theta_min      3.10
_cell_volume                     6529.5(3)
_computing_cell_refinement
;
X-Area Recipe 1.33.0.0 (STOE, 2015)
;
_computing_data_collection
;
X-Area Pilatus3_SV 1.31.150.0 (STOE, 2018)
;
_computing_data_reduction
;
X-Area Integrate 1.73.1.0 (STOE, 2018)
X-Area LANA 1.73.2.0 (STOE, 2018)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material
;
STOE & Cie GmbH, X-Area, software package for collecting single-crystal or
multi-domain crystal data on STOE area-detector diffractometers, for image 
processing, for the correction and scaling of reflection intensities and 
for outlier rejection, version 1.84, Darmstadt 2018
;
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100
_diffrn_detector                 'Pilatus3R 300K'
_diffrn_detector_area_resol_mean 5.81
_diffrn_detector_type            'DECTRIS PILATUS3R 300K'
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'Stoe StadiVari'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_collimation    '0.6 mm diameter'
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_polarisn_norm  270
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54186
_diffrn_reflns_av_R_equivalents  0.0397
_diffrn_reflns_av_unetI/netI     0.0339
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            35970
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_theta_full        67.686
_diffrn_reflns_theta_max         71.638
_diffrn_reflns_theta_min         3.104
_diffrn_source                   'Genix3D Cu HF'
_diffrn_source_current           0.600
_diffrn_source_power             0.030
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    4.903
_exptl_absorpt_correction_T_max  0.563
_exptl_absorpt_correction_T_min  0.024
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
STOE LANA, J. Koziskova, F. Hahn, J. Richter, J. Kozisek, 
Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
;
_exptl_crystal_colour            pink
_exptl_crystal_colour_primary    pink
_exptl_crystal_density_diffrn    1.602
_exptl_crystal_description       prism
_exptl_crystal_F_000             3240
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.727
_refine_diff_density_min         -0.510
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     506
_refine_ls_number_reflns         6181
_refine_ls_number_restraints     85
_refine_ls_restrained_S_all      1.129
_refine_ls_R_factor_all          0.0620
_refine_ls_R_factor_gt           0.0424
_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)+(0.0339P)²+13.7886P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0862
_refine_ls_wR_factor_ref         0.0942
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4910
_reflns_number_total             6181
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt00096e2.cif
_cod_data_source_block           1
_cod_database_code               7704274
_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   0.508
_shelx_estimated_absorpt_t_min   0.441
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All C(H,H,H,H,H,H) groups, All O(H) groups
2. Restrained distances
 C26-N5A \\sim C26-N5B \\sim C18-N3A \\sim C18-N3B
 with sigma of 0.005
 N5A-O13A \\sim N5B-O13B \\sim N5A-O14A \\sim N5B-O14B
 with sigma of 0.005
 N6-O15A \\sim N6-O15B \\sim N6-O16A \\sim N6-O16B
 with sigma of 0.005
 N3A-O9A \\sim N3A-O10A \\sim N3B-O9B \\sim N3B-O10B
 with sigma of 0.005
 O13A-O14A \\sim O13B-O14B \\sim O15A-O16A \\sim O15B-O16B
 with sigma of 0.01
 O9A-O10A \\sim O9B-O10B
 with sigma of 0.01
 C26-O13A \\sim C26-O13B \\sim C26-O14A \\sim C26-O14B
 with sigma of 0.01
 C28-O15A \\sim C28-O15B \\sim C28-O16A \\sim C28-O16B
 with sigma of 0.01
 C18-O9A \\sim C18-O10A \\sim C18-O9B \\sim C18-O10B
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(O13A) = Uanis(O14A)
Uanis(O13B) = Uanis(O14B)
Uanis(O15B) = Uanis(O16B)
Uanis(O15A) = Uanis(O16A)
Uanis(N5A) = Uanis(N5B)
Uanis(N3A) = Uanis(N3B)
Uanis(O10A) = Uanis(O10B)
Uanis(O9A) = Uanis(O9B)
4. Rigid body (RIGU) restrains
 O9A, O10A, N3A, O13A, O14A, O15A, O16A, O9B, O10B, N3B, O13B, O14B, O15B,
 O16B, N5A, N5B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(O13B)=Sof(O14B)=Sof(N5B)=1-FVAR(1)
 Sof(O13A)=Sof(O14A)=Sof(N5A)=FVAR(1)
 Sof(O15B)=Sof(O16B)=1-FVAR(2)
 Sof(O15A)=Sof(O16A)=FVAR(2)
 Sof(O9B)=Sof(O10B)=Sof(N3B)=1-FVAR(3)
 Sof(O9A)=Sof(O10A)=Sof(N3A)=FVAR(3)
 Fixed Sof: H30A(0.5) H30B(0.5) H30C(0.5) H30D(0.5) H30E(0.5) H30F(0.5)
6.a Riding coordinates:
 O1(H1), O2(H2), O3(H3), O4(H4)
6.b Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C7(H7A,H7B), C8(H8A,H8B), C14(H14A,H14B)
6.c Aromatic/amide H refined with riding coordinates:
 C3(H3A), C4(H4A), C5(H5), C10(H10), C11(H11), C12(H12), C17(H17), C21(H21),
 C25(H25), C29(H29)
6.d Disordered Me refined with riding coordinates:
 C30(H30A,H30B,H30C,H30D,H30E,H30F)
6.e Idealised Me refined as rotating group:
 C22(H22A,H22B,H22C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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 0.36632(2) 0.41394(2) 0.54790(3) 0.01960(11) Uani 1 1 d . . . . .
O1 O 0.37029(6) 0.53993(10) 0.55051(12) 0.0243(4) Uani 1 1 d . . . . .
H1 H 0.361200 0.560951 0.497484 0.036 Uiso 1 1 d R . . . .
O2 O 0.39673(6) 0.29780(10) 0.55632(12) 0.0237(4) Uani 1 1 d . . . . .
H2 H 0.394464 0.275239 0.504083 0.036 Uiso 1 1 d R . . . .
O3 O 0.33618(7) 0.39669(10) 0.66772(12) 0.0258(4) Uani 1 1 d . . . . .
H3 H 0.350980 0.368115 0.712003 0.039 Uiso 1 1 d R . . . .
O4 O 0.36535(6) 0.41445(10) 0.40001(12) 0.0228(4) Uani 1 1 d . . . . .
H4 H 0.382140 0.379400 0.378916 0.034 Uiso 1 1 d R . . . .
N1 N 0.44019(8) 0.43405(12) 0.60247(15) 0.0220(5) Uani 1 1 d . . . . .
N2 N 0.29321(8) 0.39078(12) 0.49193(15) 0.0224(5) Uani 1 1 d . . . . .
C1 C 0.41773(10) 0.57214(15) 0.59482(19) 0.0271(6) Uani 1 1 d . . . . .
H1A H 0.414902 0.595604 0.656046 0.033 Uiso 1 1 calc R . . . .
H1B H 0.427407 0.614930 0.555120 0.033 Uiso 1 1 calc R . . . .
C2 C 0.45765(10) 0.50871(16) 0.60983(18) 0.0247(6) Uani 1 1 d . . . . .
C3 C 0.50865(10) 0.52422(17) 0.63163(19) 0.0300(6) Uani 1 1 d . . . . .
H3A H 0.520765 0.577283 0.636621 0.036 Uiso 1 1 calc R . . . .
C4 C 0.54149(10) 0.46058(18) 0.64594(19) 0.0323(7) Uani 1 1 d . . . . .
H4A H 0.576586 0.469713 0.660592 0.039 Uiso 1 1 calc R . . . .
C5 C 0.52317(10) 0.38369(17) 0.63889(18) 0.0283(6) Uani 1 1 d . . . . .
H5 H 0.545345 0.339593 0.649289 0.034 Uiso 1 1 calc R . . . .
C6 C 0.47177(10) 0.37230(16) 0.61632(17) 0.0237(6) Uani 1 1 d . . . . .
C7 C 0.44687(10) 0.29186(15) 0.60820(19) 0.0260(6) Uani 1 1 d . . . . .
H7A H 0.466100 0.254542 0.576197 0.031 Uiso 1 1 calc R . . . .
H7B H 0.446558 0.270718 0.671670 0.031 Uiso 1 1 calc R . . . .
C8 C 0.28411(10) 0.37700(17) 0.6523(2) 0.0303(6) Uani 1 1 d . . . . .
H8A H 0.265780 0.419178 0.679026 0.036 Uiso 1 1 calc R . . . .
H8B H 0.279703 0.326588 0.684815 0.036 Uiso 1 1 calc R . . . .
C9 C 0.26272(9) 0.36838(15) 0.54957(19) 0.0247(6) Uani 1 1 d . . . . .
C10 C 0.21508(10) 0.33936(16) 0.5144(2) 0.0309(6) Uani 1 1 d . . . . .
H10 H 0.193399 0.324543 0.555418 0.037 Uiso 1 1 calc R . . . .
C11 C 0.19995(10) 0.33256(16) 0.4182(2) 0.0322(7) Uani 1 1 d . . . . .
H11 H 0.167741 0.311769 0.392485 0.039 Uiso 1 1 calc R . . . .
C12 C 0.23155(10) 0.35593(16) 0.3589(2) 0.0291(6) Uani 1 1 d . . . . .
H12 H 0.221262 0.351876 0.292685 0.035 Uiso 1 1 calc R . . . .
C13 C 0.27822(9) 0.38517(15) 0.39837(19) 0.0234(6) Uani 1 1 d . . . . .
C14 C 0.31602(9) 0.41583(16) 0.34347(18) 0.0255(6) Uani 1 1 d . . . . .
H14A H 0.315121 0.382479 0.287046 0.031 Uiso 1 1 calc R . . . .
H14B H 0.307261 0.470896 0.322504 0.031 Uiso 1 1 calc R . . . .
O5 O 0.34525(7) 0.60984(10) 0.39234(12) 0.0291(4) Uani 1 1 d . . . . .
O6 O 0.36730(7) 0.70313(11) 0.29926(13) 0.0278(4) Uani 1 1 d . . . . .
O11 O 0.27284(7) 0.69907(12) 0.65593(14) 0.0337(5) Uani 1 1 d . . . . .
O12 O 0.29699(8) 0.81200(13) 0.72148(14) 0.0391(5) Uani 1 1 d . . . . .
N4 N 0.29130(8) 0.76574(14) 0.65515(16) 0.0267(5) Uani 1 1 d . . . . .
C15 C 0.35248(9) 0.68058(15) 0.37168(18) 0.0234(6) Uani 1 1 d . . . . .
C16 C 0.34005(9) 0.74556(15) 0.43524(18) 0.0214(5) Uani 1 1 d . . . . .
C17 C 0.34170(9) 0.82402(15) 0.40742(19) 0.0242(6) Uani 1 1 d . . . . .
H17 H 0.353796 0.837282 0.352306 0.029 Uiso 1 1 calc R . . . .
C18 C 0.32562(9) 0.88248(14) 0.46060(18) 0.0248(6) Uani 1 1 d D . . . .
C19 C 0.30742(9) 0.86999(15) 0.54316(19) 0.0250(6) Uani 1 1 d . . . . .
C20 C 0.30829(9) 0.78985(15) 0.56896(18) 0.0224(5) Uani 1 1 d . . . . .
C21 C 0.32326(9) 0.72860(15) 0.51715(18) 0.0229(5) Uani 1 1 d . . . . .
H21 H 0.322032 0.675167 0.537656 0.027 Uiso 1 1 calc R . . . .
C22 C 0.28553(11) 0.93601(17) 0.5922(2) 0.0332(7) Uani 1 1 d . . . . .
H22A H 0.309826 0.952361 0.648007 0.050 Uiso 1 1 calc GR . . . .
H22B H 0.254865 0.917313 0.611080 0.050 Uiso 1 1 calc GR . . . .
H22C H 0.277636 0.981338 0.549569 0.050 Uiso 1 1 calc GR . . . .
O7 O 0.41075(7) 0.31069(11) 0.31655(14) 0.0320(5) Uani 1 1 d . . . . .
O8 O 0.39023(7) 0.21410(11) 0.40857(13) 0.0316(4) Uani 1 1 d . . . . .
O9A O 0.3114(2) 0.9732(3) 0.3376(4) 0.0445(11) Uani 0.555(8) 1 d D U P A 1
O10A O 0.3462(4) 1.0158(4) 0.4763(7) 0.043(2) Uani 0.555(8) 1 d D U P A 1
N3A N 0.3281(5) 0.9631(3) 0.4216(5) 0.0317(10) Uani 0.555(8) 1 d D U P A 1
O13A O 0.4822(2) 0.2361(3) 0.0518(4) 0.0421(11) Uani 0.465(5) 1 d D U P B 1
O14A O 0.45873(17) 0.1224(3) -0.0187(3) 0.0421(11) Uani 0.465(5) 1 d D U P B 1
O15A O 0.42439(16) -0.0608(2) 0.3366(2) 0.0430(10) Uani 0.507(4) 1 d D U P C 1
O16A O 0.39754(16) -0.0903(2) 0.1915(3) 0.0430(10) Uani 0.507(4) 1 d D U P C 1
O9B O 0.2917(3) 0.9801(4) 0.3556(5) 0.0445(11) Uani 0.445(8) 1 d D U P A 2
O10B O 0.3559(5) 1.0114(5) 0.4642(9) 0.043(2) Uani 0.445(8) 1 d D U P A 2
N3B N 0.3235(5) 0.9650(4) 0.4256(8) 0.0317(10) Uani 0.445(8) 1 d D U P A 2
O13B O 0.45800(16) 0.2414(2) 0.0233(3) 0.0360(9) Uani 0.535(5) 1 d D U P B 2
O14B O 0.50369(13) 0.1370(2) 0.0253(3) 0.0360(9) Uani 0.535(5) 1 d D U P B 2
O15B O 0.37273(13) -0.0575(2) 0.2544(3) 0.0397(10) Uani 0.493(4) 1 d D U P C 2
O16B O 0.44797(14) -0.0892(2) 0.2338(3) 0.0397(10) Uani 0.493(4) 1 d D U P C 2
N5A N 0.4653(3) 0.1685(3) 0.0478(4) 0.0320(8) Uani 0.465(5) 1 d D U P B 1
N5B N 0.4716(3) 0.1753(3) 0.0565(4) 0.0320(8) Uani 0.535(5) 1 d D U P B 2
N6 N 0.41578(9) -0.04179(14) 0.24911(17) 0.0377(6) Uani 1 1 d D . . . .
C23 C 0.40516(10) 0.23933(16) 0.33750(19) 0.0262(6) Uani 1 1 d . . . . .
C24 C 0.41776(9) 0.17703(15) 0.27098(18) 0.0240(6) Uani 1 1 d . . . . .
C25 C 0.43659(10) 0.19906(16) 0.19303(19) 0.0268(6) Uani 1 1 d . . . . .
H25 H 0.440881 0.253695 0.180220 0.032 Uiso 1 1 calc R . . . .
C26 C 0.44920(9) 0.14163(16) 0.13368(18) 0.0267(6) Uani 1 1 d D . . . .
C27 C 0.44432(10) 0.06003(17) 0.1472(2) 0.0296(6) Uani 1 1 d . . . . .
C28 C 0.42403(10) 0.04164(16) 0.2259(2) 0.0288(6) Uani 1 1 d D . . . .
C29 C 0.41093(10) 0.09703(16) 0.2876(2) 0.0271(6) Uani 1 1 d . . . . .
H29 H 0.397546 0.080494 0.340190 0.033 Uiso 1 1 calc R . . . .
C30 C 0.45992(14) -0.0028(2) 0.0854(3) 0.0523(10) Uani 1 1 d . . . . .
H30A H 0.452861 -0.055444 0.108691 0.078 Uiso 0.5 1 calc R . P . .
H30B H 0.441204 0.003906 0.021073 0.078 Uiso 0.5 1 calc R . P . .
H30C H 0.495867 0.001972 0.086227 0.078 Uiso 0.5 1 calc R . P . .
H30D H 0.473761 0.022400 0.035302 0.078 Uiso 0.5 1 calc R . P . .
H30E H 0.485417 -0.036950 0.122921 0.078 Uiso 0.5 1 calc R . P . .
H30F H 0.430755 -0.035016 0.057767 0.078 Uiso 0.5 1 calc R . P . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Co1 O4 90.26(7) . . ?
O2 Co1 O1 154.57(7) . . ?
O2 Co1 O4 89.40(7) . . ?
O3 Co1 O1 98.69(7) . . ?
O3 Co1 O2 92.09(7) . . ?
O3 Co1 O4 155.20(7) . . ?
N1 Co1 O1 77.56(8) . . ?
N1 Co1 O2 77.65(8) . . ?
N1 Co1 O3 102.57(8) . . ?
N1 Co1 O4 101.93(7) . . ?
N2 Co1 O1 103.93(8) . . ?
N2 Co1 O2 100.79(7) . . ?
N2 Co1 O3 78.05(8) . . ?
N2 Co1 O4 77.35(7) . . ?
N2 Co1 N1 178.31(8) . . ?
C1 O1 Co1 115.11(14) . . ?
C7 O2 Co1 114.70(14) . . ?
C8 O3 Co1 116.18(15) . . ?
C14 O4 Co1 113.67(14) . . ?
C2 N1 Co1 119.59(18) . . ?
C6 N1 Co1 119.00(17) . . ?
C6 N1 C2 120.6(2) . . ?
C9 N2 Co1 118.69(18) . . ?
C9 N2 C13 120.6(2) . . ?
C13 N2 Co1 119.83(16) . . ?
O1 C1 C2 111.0(2) . . ?
N1 C2 C1 114.7(2) . . ?
N1 C2 C3 121.2(3) . . ?
C3 C2 C1 124.1(2) . . ?
C4 C3 C2 118.5(3) . . ?
C5 C4 C3 120.0(3) . . ?
C4 C5 C6 118.6(3) . . ?
N1 C6 C5 121.1(2) . . ?
N1 C6 C7 114.8(2) . . ?
C5 C6 C7 124.0(2) . . ?
O2 C7 C6 110.3(2) . . ?
O3 C8 C9 111.0(2) . . ?
N2 C9 C8 115.2(2) . . ?
N2 C9 C10 121.1(3) . . ?
C10 C9 C8 123.6(2) . . ?
C11 C10 C9 118.3(3) . . ?
C10 C11 C12 120.4(3) . . ?
C13 C12 C11 118.4(3) . . ?
N2 C13 C12 121.3(2) . . ?
N2 C13 C14 114.0(2) . . ?
C12 C13 C14 124.7(2) . . ?
O4 C14 C13 110.6(2) . . ?
O11 N4 C20 117.1(2) . . ?
O12 N4 O11 124.1(2) . . ?
O12 N4 C20 118.8(2) . . ?
O5 C15 O6 125.4(2) . . ?
O5 C15 C16 118.5(2) . . ?
O6 C15 C16 116.1(2) . . ?
C17 C16 C15 119.2(2) . . ?
C17 C16 C21 118.8(2) . . ?
C21 C16 C15 121.8(2) . . ?
C18 C17 C16 119.1(2) . . ?
C17 C18 C19 125.4(2) . . ?
C17 C18 N3A 113.4(5) . . ?
C17 C18 N3B 118.4(7) . . ?
C19 C18 N3A 121.2(5) . . ?
C19 C18 N3B 116.1(7) . . ?
C18 C19 C22 122.3(2) . . ?
C20 C19 C18 112.6(2) . . ?
C20 C19 C22 124.9(2) . . ?
C19 C20 N4 120.1(2) . . ?
C21 C20 N4 115.6(2) . . ?
C21 C20 C19 124.3(2) . . ?
C20 C21 C16 119.7(2) . . ?
O9A N3A C18 118.2(4) . . ?
O9A N3A O10A 124.5(4) . . ?
O10A N3A C18 117.3(4) . . ?
O9B N3B C18 117.0(4) . . ?
O9B N3B O10B 125.0(5) . . ?
O10B N3B C18 117.8(5) . . ?
O13A N5A O14A 128.5(4) . . ?
O13A N5A C26 114.6(4) . . ?
O14A N5A C26 116.8(4) . . ?
O13B N5B O14B 120.1(3) . . ?
O13B N5B C26 119.9(3) . . ?
O14B N5B C26 119.9(3) . . ?
O15A N6 C28 117.2(3) . . ?
O16A N6 O15A 119.2(3) . . ?
O16A N6 C28 123.2(3) . . ?
O15B N6 O16B 126.5(3) . . ?
O15B N6 C28 114.4(3) . . ?
O16B N6 C28 115.4(3) . . ?
O7 C23 C24 117.1(2) . . ?
O8 C23 O7 126.7(2) . . ?
O8 C23 C24 116.2(2) . . ?
C25 C24 C23 120.4(2) . . ?
C25 C24 C29 119.2(2) . . ?
C29 C24 C23 120.5(2) . . ?
C24 C25 C26 120.1(2) . . ?
C25 C26 N5A 117.7(3) . . ?
C25 C26 N5B 113.1(3) . . ?
C25 C26 C27 123.9(2) . . ?
C27 C26 N5A 118.2(3) . . ?
C27 C26 N5B 122.9(3) . . ?
C26 C27 C28 113.3(2) . . ?
C26 C27 C30 124.3(3) . . ?
C28 C27 C30 122.4(3) . . ?
C27 C28 N6 120.1(2) . . ?
C29 C28 N6 115.0(2) . . ?
C29 C28 C27 124.9(3) . . ?
C24 C29 C28 118.6(3) . . ?
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 2.1232(17) . ?
Co1 O2 2.1172(17) . ?
Co1 O3 2.0850(17) . ?
Co1 O4 2.1437(17) . ?
Co1 N1 2.041(2) . ?
Co1 N2 2.035(2) . ?
O1 C1 1.432(3) . ?
O2 C7 1.428(3) . ?
O3 C8 1.430(3) . ?
O4 C14 1.431(3) . ?
N1 C2 1.340(3) . ?
N1 C6 1.339(3) . ?
N2 C9 1.344(3) . ?
N2 C13 1.344(3) . ?
C1 C2 1.508(4) . ?
C2 C3 1.387(4) . ?
C3 C4 1.385(4) . ?
C4 C5 1.384(4) . ?
C5 C6 1.387(4) . ?
C6 C7 1.508(4) . ?
C8 C9 1.499(4) . ?
C9 C10 1.386(4) . ?
C10 C11 1.384(4) . ?
C11 C12 1.388(4) . ?
C12 C13 1.379(4) . ?
C13 C14 1.511(4) . ?
O5 C15 1.253(3) . ?
O6 C15 1.257(3) . ?
O11 N4 1.231(3) . ?
O12 N4 1.225(3) . ?
N4 C20 1.474(3) . ?
C15 C16 1.512(3) . ?
C16 C17 1.384(4) . ?
C16 C21 1.385(4) . ?
C17 C18 1.375(4) . ?
C18 C19 1.400(4) . ?
C18 N3A 1.477(4) . ?
C18 N3B 1.476(4) . ?
C19 C20 1.399(4) . ?
C19 C22 1.505(4) . ?
C20 C21 1.384(4) . ?
O7 C23 1.256(3) . ?
O8 C23 1.255(3) . ?
O9A N3A 1.228(4) . ?
O10A N3A 1.228(4) . ?
O13A N5A 1.224(4) . ?
O14A N5A 1.225(4) . ?
O15A N6 1.287(3) . ?
O16A N6 1.205(3) . ?
O9B N3B 1.227(4) . ?
O10B N3B 1.227(4) . ?
O13B N5B 1.240(3) . ?
O14B N5B 1.241(4) . ?
O15B N6 1.218(3) . ?
O16B N6 1.237(3) . ?
N5A C26 1.473(4) . ?
N5B C26 1.489(4) . ?
N6 C28 1.472(4) . ?
C23 C24 1.510(4) . ?
C24 C25 1.382(4) . ?
C24 C29 1.387(4) . ?
C25 C26 1.382(4) . ?
C26 C27 1.397(4) . ?
C27 C28 1.399(4) . ?
C27 C30 1.501(4) . ?
C28 C29 1.388(4) . ?
