#------------------------------------------------------------------------------
#$Date: 2023-09-05 22:10:24 +0300 (Tue, 05 Sep 2023) $
#$Revision: 286045 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/95/1569588.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_1569588
loop_
_publ_author_name
'Rabelo, Renato'
'Toma, Luminita'
'Moliner, Nicolás'
'Julve, Miguel'
'Lloret, Francesc'
'Inclán, Mario'
'García-España, Enrique'
'Pasán, Jorge'
'Ruiz-García, Rafael'
'Cano, Joan'
_publ_section_title
;
 pH-Switching of the luminescent, redox, and magnetic properties in a spin
 crossover cobalt(ii) molecular nanomagnet.
;
_journal_issue                   33
_journal_name_full               'Chemical science'
_journal_page_first              8850
_journal_page_last               8859
_journal_paper_doi               10.1039/d3sc02777e
_journal_volume                  14
_journal_year                    2023
_chemical_formula_moiety         'C44 H28 Co N6 O4, 5(H2 O)'
_chemical_formula_sum            'C44 H38 Co N6 O9'
_chemical_formula_weight         853.65
_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             2021-06-15
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_audit_update_record
;
2022-12-19 deposited with the CCDC.	2023-07-26 downloaded from the CCDC.
;
_cell_angle_alpha                93.298(2)
_cell_angle_beta                 97.277(2)
_cell_angle_gamma                91.254(2)
_cell_formula_units_Z            2
_cell_length_a                   8.7247(5)
_cell_length_b                   13.4869(7)
_cell_length_c                   16.4323(8)
_cell_measurement_reflns_used    100316
_cell_measurement_temperature    120.06
_cell_measurement_theta_max      40.738
_cell_measurement_theta_min      2.354
_cell_volume                     1913.99(18)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2015 (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120.0(2)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.946
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1745
_diffrn_reflns_av_unetI/netI     0.2312
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.946
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            100316
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.946
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         40.738
_diffrn_reflns_theta_min         2.354
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    0.517
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.481
_exptl_crystal_description       Plate
_exptl_crystal_F_000             866
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.844
_refine_diff_density_min         -1.083
_refine_diff_density_rms         0.125
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     569
_refine_ls_number_reflns         23465
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.2509
_refine_ls_R_factor_gt           0.0987
_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)+(0.0578P)²+2.2866P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1599
_refine_ls_wR_factor_ref         0.2183
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9769
_reflns_number_total             23465
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3sc02777e2.cif
_cod_data_source_block           compound_2_deprotonated
_cod_depositor_comments
'Adding full bibliography for 1569587--1569588.cif.'
_cod_database_code               1569588
_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   0.927
_shelx_estimated_absorpt_t_min   0.600
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Others
 Sof(O12)=1-FVAR(1)
 Sof(O11)=FVAR(1)
 Fixed Sof: O6(0.5) O7(0.5) O8(0.5) O10(0.5)
3.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C7(H7), C9(H9), C12(H12), C13(H13), C14(H14),
 C15(H15), C17(H17), C18(H18), C20(H20), C21(H21), C23(H23), C24(H24), C25(H25),
  C26(H26), C29(H29), C31(H31), C34(H34), C35(H35), C36(H36), C37(H37),
 C39(H39), C40(H40), C42(H42), C43(H43)
;
_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 0.56040(4) 0.73175(3) 0.23046(2) 0.01570(8) Uani 1 1 d . . . . .
O1 O 0.0775(3) 0.62961(17) -0.42913(13) 0.0346(5) Uani 1 1 d . . . . .
O2 O 0.1934(3) 0.77802(18) -0.43711(13) 0.0373(6) Uani 1 1 d . . . . .
O3 O 0.8583(3) 0.84682(18) 0.90814(13) 0.0360(5) Uani 1 1 d . . . . .
O4 O 0.7183(3) 0.98283(17) 0.89141(12) 0.0318(5) Uani 1 1 d . . . . .
O5 O 1.1077(4) 0.86131(19) 1.02690(16) 0.0544(8) Uani 1 1 d . . . . .
N1 N 0.6427(2) 0.86563(16) 0.20161(13) 0.0168(4) Uani 1 1 d . . . . .
N2 N 0.5124(2) 0.71858(15) 0.11557(13) 0.0157(4) Uani 1 1 d . . . . .
N3 N 0.4695(3) 0.59118(16) 0.21759(14) 0.0185(4) Uani 1 1 d . . . . .
N4 N 0.7867(3) 0.67701(16) 0.25253(14) 0.0196(4) Uani 1 1 d . . . . .
N5 N 0.6009(2) 0.75192(15) 0.34764(13) 0.0148(4) Uani 1 1 d . . . . .
N6 N 0.3493(2) 0.79064(15) 0.25727(13) 0.0159(4) Uani 1 1 d . . . . .
C1 C 0.7172(3) 0.9373(2) 0.25313(16) 0.0195(5) Uani 1 1 d . . . . .
H1 H 0.722170 0.931234 0.310707 0.023 Uiso 1 1 calc R U . . .
C2 C 0.7871(3) 1.0198(2) 0.22486(17) 0.0231(6) Uani 1 1 d . . . . .
H2 H 0.840782 1.068558 0.262562 0.028 Uiso 1 1 calc R U . . .
C3 C 0.7774(3) 1.0301(2) 0.14087(18) 0.0234(6) Uani 1 1 d . . . . .
H3 H 0.825515 1.085717 0.120374 0.028 Uiso 1 1 calc R U . . .
C4 C 0.6966(3) 0.95815(19) 0.08699(16) 0.0193(5) Uani 1 1 d . . . . .
H4 H 0.687119 0.964170 0.029263 0.023 Uiso 1 1 calc R U . . .
C5 C 0.6300(3) 0.87726(18) 0.11952(15) 0.0161(5) Uani 1 1 d . . . . .
C6 C 0.5442(3) 0.79490(18) 0.06983(16) 0.0164(5) Uani 1 1 d . . . . .
C7 C 0.4937(3) 0.79198(19) -0.01396(15) 0.0178(5) Uani 1 1 d . . . . .
H7 H 0.517050 0.846204 -0.045171 0.021 Uiso 1 1 calc R U . . .
C8 C 0.4082(3) 0.70911(18) -0.05261(15) 0.0166(5) Uani 1 1 d . . . . .
C9 C 0.3804(3) 0.63013(19) -0.00358(16) 0.0183(5) Uani 1 1 d . . . . .
H9 H 0.325432 0.571961 -0.027736 0.022 Uiso 1 1 calc R U . . .
C10 C 0.4327(3) 0.63686(18) 0.07957(16) 0.0159(4) Uani 1 1 d . . . . .
C11 C 0.4107(3) 0.56165(18) 0.13940(16) 0.0172(5) Uani 1 1 d . . . . .
C12 C 0.3384(3) 0.46964(19) 0.11921(17) 0.0204(5) Uani 1 1 d . . . . .
H12 H 0.297801 0.450874 0.063939 0.024 Uiso 1 1 calc R U . . .
C13 C 0.3263(3) 0.4050(2) 0.18134(19) 0.0262(6) Uani 1 1 d . . . . .
H13 H 0.276121 0.341640 0.169244 0.031 Uiso 1 1 calc R U . . .
C14 C 0.3884(4) 0.4345(2) 0.26106(19) 0.0261(6) Uani 1 1 d . . . . .
H14 H 0.382312 0.391289 0.304281 0.031 Uiso 1 1 calc R U . . .
C15 C 0.4598(3) 0.5278(2) 0.27717(17) 0.0229(5) Uani 1 1 d . . . . .
H15 H 0.503005 0.547419 0.331854 0.028 Uiso 1 1 calc R U . . .
C16 C 0.3484(3) 0.70513(19) -0.14130(15) 0.0176(5) Uani 1 1 d . . . . .
C17 C 0.4107(3) 0.7675(2) -0.19458(16) 0.0208(5) Uani 1 1 d . . . . .
H17 H 0.494011 0.812204 -0.173721 0.025 Uiso 1 1 calc R U . . .
C18 C 0.3532(3) 0.7654(2) -0.27715(17) 0.0207(5) Uani 1 1 d . . . . .
H18 H 0.396997 0.809118 -0.311833 0.025 Uiso 1 1 calc R U . . .
C19 C 0.2330(3) 0.7006(2) -0.31008(16) 0.0205(5) Uani 1 1 d . . . . .
C20 C 0.1735(4) 0.6357(2) -0.25816(18) 0.0280(6) Uani 1 1 d . . . . .
H20 H 0.094162 0.588723 -0.280130 0.034 Uiso 1 1 calc R U . . .
C21 C 0.2281(4) 0.6385(2) -0.17494(17) 0.0257(6) Uani 1 1 d . . . . .
H21 H 0.183536 0.594864 -0.140430 0.031 Uiso 1 1 calc R U . . .
C22 C 0.1641(3) 0.7026(2) -0.39969(17) 0.0257(6) Uani 1 1 d . . . . .
C23 C 0.8727(4) 0.6339(2) 0.19928(18) 0.0247(6) Uani 1 1 d . . . . .
H23 H 0.834487 0.630378 0.142389 0.030 Uiso 1 1 calc R U . . .
C24 C 1.0159(4) 0.5939(2) 0.2239(2) 0.0306(7) Uani 1 1 d . . . . .
H24 H 1.074106 0.563827 0.184588 0.037 Uiso 1 1 calc R U . . .
C25 C 1.0716(3) 0.5989(2) 0.3068(2) 0.0282(6) Uani 1 1 d . . . . .
H25 H 1.168508 0.571661 0.325243 0.034 Uiso 1 1 calc R U . . .
C26 C 0.9850(3) 0.6438(2) 0.36242(18) 0.0228(5) Uani 1 1 d . . . . .
H26 H 1.021248 0.647825 0.419558 0.027 Uiso 1 1 calc R U . . .
C27 C 0.8438(3) 0.68310(19) 0.33338(16) 0.0178(5) Uani 1 1 d . . . . .
C28 C 0.7415(3) 0.73224(19) 0.38697(16) 0.0175(5) Uani 1 1 d . . . . .
C29 C 0.7810(3) 0.7588(2) 0.46993(16) 0.0189(5) Uani 1 1 d . . . . .
H29 H 0.881711 0.746812 0.496209 0.023 Uiso 1 1 calc R U . . .
C30 C 0.6720(3) 0.80324(19) 0.51475(16) 0.0185(5) Uani 1 1 d . . . . .
C31 C 0.5241(3) 0.81776(19) 0.47354(16) 0.0184(5) Uani 1 1 d . . . . .
H31 H 0.445693 0.844563 0.502686 0.022 Uiso 1 1 calc R U . . .
C32 C 0.4933(3) 0.79279(19) 0.39011(15) 0.0165(5) Uani 1 1 d . . . . .
C33 C 0.3464(3) 0.81119(18) 0.33878(16) 0.0163(5) Uani 1 1 d . . . . .
C34 C 0.2179(3) 0.8494(2) 0.36961(16) 0.0188(5) Uani 1 1 d . . . . .
H34 H 0.217854 0.861620 0.427125 0.023 Uiso 1 1 calc R U . . .
C35 C 0.0891(3) 0.8696(2) 0.31500(17) 0.0223(5) Uani 1 1 d . . . . .
H35 H -0.000256 0.896225 0.334560 0.027 Uiso 1 1 calc R U . . .
C36 C 0.0928(3) 0.8502(2) 0.23170(17) 0.0214(5) Uani 1 1 d . . . . .
H36 H 0.006729 0.864519 0.193116 0.026 Uiso 1 1 calc R U . . .
C37 C 0.2239(3) 0.80975(19) 0.20541(16) 0.0186(5) Uani 1 1 d . . . . .
H37 H 0.224821 0.794948 0.148248 0.022 Uiso 1 1 calc R U . . .
C38 C 0.7084(3) 0.83379(19) 0.60324(15) 0.0179(5) Uani 1 1 d . . . . .
C39 C 0.8142(3) 0.7814(2) 0.65476(17) 0.0214(5) Uani 1 1 d . . . . .
H39 H 0.867632 0.727912 0.632200 0.026 Uiso 1 1 calc R U . . .
C40 C 0.8411(3) 0.8069(2) 0.73811(16) 0.0210(5) Uani 1 1 d . . . . .
H40 H 0.913897 0.771245 0.772217 0.025 Uiso 1 1 calc R U . . .
C41 C 0.7624(3) 0.8846(2) 0.77280(16) 0.0196(5) Uani 1 1 d . . . . .
C42 C 0.6604(3) 0.9387(2) 0.72154(16) 0.0200(5) Uani 1 1 d . . . . .
H42 H 0.608889 0.992987 0.744136 0.024 Uiso 1 1 calc R U . . .
C43 C 0.6337(3) 0.9138(2) 0.63789(16) 0.0205(5) Uani 1 1 d . . . . .
H43 H 0.563995 0.951274 0.603624 0.025 Uiso 1 1 calc R U . . .
C44 C 0.7821(3) 0.9075(2) 0.86486(17) 0.0232(6) Uani 1 1 d . . . . .
O6 O 0.8271(9) 1.0228(4) 0.4355(3) 0.0581(17) Uani 0.5 1 d . . P . .
O7 O -0.0493(9) 1.0431(5) 0.4312(4) 0.0586(17) Uani 0.5 1 d . . P . .
O8 O 0.4948(7) 0.5708(4) 0.4696(3) 0.0514(14) Uani 0.5 1 d . . P . .
O9 O 0.7945(4) 0.5222(2) 0.5201(3) 0.0859(13) Uani 1 1 d . . . . .
O10 O 1.0515(5) 0.5041(4) 0.9641(3) 0.0361(11) Uani 0.5 1 d . . P . .
O11 O 1.0867(10) 0.3136(3) 0.9934(4) 0.043(2) Uani 0.554(15) 1 d . . P A 1
O12 O 1.0051(12) 0.3236(5) 1.0296(6) 0.048(3) Uani 0.446(15) 1 d . . 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
N1 Co1 N4 91.67(8) . . ?
N1 Co1 N6 92.84(8) . . ?
N2 Co1 N1 80.49(9) . . ?
N2 Co1 N3 80.34(9) . . ?
N2 Co1 N4 104.02(9) . . ?
N2 Co1 N5 176.46(9) . . ?
N2 Co1 N6 97.66(9) . . ?
N3 Co1 N1 160.69(9) . . ?
N3 Co1 N4 90.71(9) . . ?
N3 Co1 N6 91.99(8) . . ?
N5 Co1 N1 97.87(9) . . ?
N5 Co1 N3 101.40(9) . . ?
N5 Co1 N4 79.11(9) . . ?
N5 Co1 N6 79.25(8) . . ?
N6 Co1 N4 158.30(9) . . ?
C1 N1 Co1 127.63(18) . . ?
C1 N1 C5 118.5(2) . . ?
C5 N1 Co1 113.61(17) . . ?
C6 N2 Co1 119.75(17) . . ?
C6 N2 C10 120.1(2) . . ?
C10 N2 Co1 119.88(17) . . ?
C11 N3 Co1 113.99(17) . . ?
C15 N3 Co1 127.3(2) . . ?
C15 N3 C11 118.7(2) . . ?
C23 N4 Co1 129.1(2) . . ?
C23 N4 C27 118.0(2) . . ?
C27 N4 Co1 112.72(17) . . ?
C28 N5 Co1 119.92(18) . . ?
C32 N5 Co1 119.96(16) . . ?
C32 N5 C28 119.9(2) . . ?
C33 N6 Co1 112.95(16) . . ?
C37 N6 Co1 128.80(18) . . ?
C37 N6 C33 118.2(2) . . ?
N1 C1 H1 118.9 . . ?
N1 C1 C2 122.1(2) . . ?
C2 C1 H1 118.9 . . ?
C1 C2 H2 120.4 . . ?
C3 C2 C1 119.2(2) . . ?
C3 C2 H2 120.4 . . ?
C2 C3 H3 120.4 . . ?
C2 C3 C4 119.2(3) . . ?
C4 C3 H3 120.4 . . ?
C3 C4 H4 120.7 . . ?
C5 C4 C3 118.5(2) . . ?
C5 C4 H4 120.7 . . ?
N1 C5 C4 122.3(2) . . ?
N1 C5 C6 113.4(2) . . ?
C4 C5 C6 124.3(2) . . ?
N2 C6 C5 112.3(2) . . ?
N2 C6 C7 121.0(2) . . ?
C7 C6 C5 126.6(2) . . ?
C6 C7 H7 119.9 . . ?
C6 C7 C8 120.2(2) . . ?
C8 C7 H7 119.9 . . ?
C7 C8 C9 117.3(2) . . ?
C7 C8 C16 121.5(2) . . ?
C9 C8 C16 121.2(2) . . ?
C8 C9 H9 119.9 . . ?
C10 C9 C8 120.3(2) . . ?
C10 C9 H9 119.9 . . ?
N2 C10 C9 121.2(2) . . ?
N2 C10 C11 112.0(2) . . ?
C9 C10 C11 126.9(2) . . ?
N3 C11 C10 113.3(2) . . ?
N3 C11 C12 122.3(2) . . ?
C12 C11 C10 124.4(2) . . ?
C11 C12 H12 120.6 . . ?
C11 C12 C13 118.8(3) . . ?
C13 C12 H12 120.6 . . ?
C12 C13 H13 120.5 . . ?
C14 C13 C12 118.9(3) . . ?
C14 C13 H13 120.5 . . ?
C13 C14 H14 120.3 . . ?
C13 C14 C15 119.4(3) . . ?
C15 C14 H14 120.3 . . ?
N3 C15 C14 121.9(3) . . ?
N3 C15 H15 119.0 . . ?
C14 C15 H15 119.0 . . ?
C17 C16 C8 121.0(2) . . ?
C17 C16 C21 117.6(2) . . ?
C21 C16 C8 121.4(2) . . ?
C16 C17 H17 119.4 . . ?
C18 C17 C16 121.2(2) . . ?
C18 C17 H17 119.4 . . ?
C17 C18 H18 119.4 . . ?
C17 C18 C19 121.2(3) . . ?
C19 C18 H18 119.4 . . ?
C18 C19 C20 118.2(2) . . ?
C18 C19 C22 121.0(3) . . ?
C20 C19 C22 120.9(3) . . ?
C19 C20 H20 119.4 . . ?
C21 C20 C19 121.2(3) . . ?
C21 C20 H20 119.4 . . ?
C16 C21 H21 119.7 . . ?
C20 C21 C16 120.6(3) . . ?
C20 C21 H21 119.7 . . ?
O1 C22 C19 116.8(3) . . ?
O2 C22 O1 125.6(3) . . ?
O2 C22 C19 117.5(3) . . ?
N4 C23 H23 118.7 . . ?
N4 C23 C24 122.7(3) . . ?
C24 C23 H23 118.7 . . ?
C23 C24 H24 120.6 . . ?
C25 C24 C23 118.7(3) . . ?
C25 C24 H24 120.6 . . ?
C24 C25 H25 120.3 . . ?
C26 C25 C24 119.3(3) . . ?
C26 C25 H25 120.3 . . ?
C25 C26 H26 120.6 . . ?
C25 C26 C27 118.9(3) . . ?
C27 C26 H26 120.6 . . ?
N4 C27 C26 122.3(2) . . ?
N4 C27 C28 114.0(2) . . ?
C26 C27 C28 123.6(2) . . ?
N5 C28 C27 113.7(2) . . ?
N5 C28 C29 121.1(2) . . ?
C29 C28 C27 125.2(2) . . ?
C28 C29 H29 120.1 . . ?
C28 C29 C30 119.7(2) . . ?
C30 C29 H29 120.1 . . ?
C29 C30 C31 118.0(2) . . ?
C29 C30 C38 122.0(2) . . ?
C31 C30 C38 120.0(2) . . ?
C30 C31 H31 120.2 . . ?
C32 C31 C30 119.5(2) . . ?
C32 C31 H31 120.2 . . ?
N5 C32 C31 121.5(2) . . ?
N5 C32 C33 113.8(2) . . ?
C31 C32 C33 124.6(2) . . ?
N6 C33 C32 113.9(2) . . ?
N6 C33 C34 122.2(2) . . ?
C34 C33 C32 123.8(2) . . ?
C33 C34 H34 120.6 . . ?
C33 C34 C35 118.9(2) . . ?
C35 C34 H34 120.6 . . ?
C34 C35 H35 120.5 . . ?
C36 C35 C34 119.0(3) . . ?
C36 C35 H35 120.5 . . ?
C35 C36 H36 120.5 . . ?
C35 C36 C37 119.0(2) . . ?
C37 C36 H36 120.5 . . ?
N6 C37 C36 122.7(2) . . ?
N6 C37 H37 118.7 . . ?
C36 C37 H37 118.7 . . ?
C39 C38 C30 120.8(2) . . ?
C43 C38 C30 120.6(2) . . ?
C43 C38 C39 118.5(2) . . ?
C38 C39 H39 119.8 . . ?
C40 C39 C38 120.5(3) . . ?
C40 C39 H39 119.8 . . ?
C39 C40 H40 119.6 . . ?
C39 C40 C41 120.7(2) . . ?
C41 C40 H40 119.6 . . ?
C40 C41 C44 120.9(2) . . ?
C42 C41 C40 119.0(2) . . ?
C42 C41 C44 120.1(3) . . ?
C41 C42 H42 119.8 . . ?
C43 C42 C41 120.5(3) . . ?
C43 C42 H42 119.8 . . ?
C38 C43 H43 119.6 . . ?
C42 C43 C38 120.7(2) . . ?
C42 C43 H43 119.6 . . ?
O3 C44 C41 116.5(3) . . ?
O4 C44 O3 125.8(3) . . ?
O4 C44 C41 117.6(2) . . ?
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 N1 2.032(2) . ?
Co1 N2 1.879(2) . ?
Co1 N3 2.028(2) . ?
Co1 N4 2.118(2) . ?
Co1 N5 1.916(2) . ?
Co1 N6 2.109(2) . ?
O1 C22 1.263(4) . ?
O2 C22 1.256(4) . ?
O3 C44 1.260(3) . ?
O4 C44 1.252(4) . ?
N1 C1 1.346(3) . ?
N1 C5 1.358(3) . ?
N2 C6 1.353(3) . ?
N2 C10 1.355(3) . ?
N3 C11 1.356(3) . ?
N3 C15 1.346(3) . ?
N4 C23 1.339(4) . ?
N4 C27 1.356(3) . ?
N5 C28 1.351(3) . ?
N5 C32 1.348(3) . ?
N6 C33 1.356(3) . ?
N6 C37 1.338(3) . ?
C1 H1 0.9500 . ?
C1 C2 1.387(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.387(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.392(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.390(4) . ?
C5 C6 1.471(3) . ?
C6 C7 1.390(3) . ?
C7 H7 0.9500 . ?
C7 C8 1.404(3) . ?
C8 C9 1.407(4) . ?
C8 C16 1.482(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.382(4) . ?
C10 C11 1.479(3) . ?
C11 C12 1.383(4) . ?
C12 H12 0.9500 . ?
C12 C13 1.393(4) . ?
C13 H13 0.9500 . ?
C13 C14 1.385(4) . ?
C14 H14 0.9500 . ?
C14 C15 1.388(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.398(4) . ?
C16 C21 1.404(4) . ?
C17 H17 0.9500 . ?
C17 C18 1.384(4) . ?
C18 H18 0.9500 . ?
C18 C19 1.385(4) . ?
C19 C20 1.394(4) . ?
C19 C22 1.520(4) . ?
C20 H20 0.9500 . ?
C20 C21 1.388(4) . ?
C21 H21 0.9500 . ?
C23 H23 0.9500 . ?
C23 C24 1.393(4) . ?
C24 H24 0.9500 . ?
C24 C25 1.385(5) . ?
C25 H25 0.9500 . ?
C25 C26 1.379(4) . ?
C26 H26 0.9500 . ?
C26 C27 1.391(4) . ?
C27 C28 1.473(4) . ?
C28 C29 1.387(4) . ?
C29 H29 0.9500 . ?
C29 C30 1.400(4) . ?
C30 C31 1.402(3) . ?
C30 C38 1.481(4) . ?
C31 H31 0.9500 . ?
C31 C32 1.384(4) . ?
C32 C33 1.477(3) . ?
C33 C34 1.385(4) . ?
C34 H34 0.9500 . ?
C34 C35 1.388(4) . ?
C35 H35 0.9500 . ?
C35 C36 1.383(4) . ?
C36 H36 0.9500 . ?
C36 C37 1.385(4) . ?
C37 H37 0.9500 . ?
C38 C39 1.403(4) . ?
C38 C43 1.402(4) . ?
C39 H39 0.9500 . ?
C39 C40 1.382(4) . ?
C40 H40 0.9500 . ?
C40 C41 1.399(4) . ?
C41 C42 1.394(4) . ?
C41 C44 1.514(4) . ?
C42 H42 0.9500 . ?
C42 C43 1.385(4) . ?
C43 H43 0.9500 . ?
O6 O7 1.119(8) 1_655 ?
O10 O10 1.577(9) 2_767 ?
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 N1 C1 C2 170.75(19) . . . . ?
Co1 N1 C5 C4 -171.9(2) . . . . ?
Co1 N1 C5 C6 6.3(3) . . . . ?
Co1 N2 C6 C5 5.9(3) . . . . ?
Co1 N2 C6 C7 -172.29(19) . . . . ?
Co1 N2 C10 C9 172.53(19) . . . . ?
Co1 N2 C10 C11 -7.0(3) . . . . ?
Co1 N3 C11 C10 2.9(3) . . . . ?
Co1 N3 C11 C12 -177.4(2) . . . . ?
Co1 N3 C15 C14 177.1(2) . . . . ?
Co1 N4 C23 C24 -174.6(2) . . . . ?
Co1 N4 C27 C26 174.5(2) . . . . ?
Co1 N4 C27 C28 -4.0(3) . . . . ?
Co1 N5 C28 C27 -8.0(3) . . . . ?
Co1 N5 C28 C29 171.07(19) . . . . ?
Co1 N5 C32 C31 -173.33(19) . . . . ?
Co1 N5 C32 C33 4.3(3) . . . . ?
Co1 N6 C33 C32 3.0(3) . . . . ?
Co1 N6 C33 C34 -179.3(2) . . . . ?
Co1 N6 C37 C36 -178.99(19) . . . . ?
N1 Co1 N2 C6 -2.05(19) . . . . ?
N1 Co1 N2 C10 -175.6(2) . . . . ?
N1 C1 C2 C3 1.4(4) . . . . ?
N1 C5 C6 N2 -7.8(3) . . . . ?
N1 C5 C6 C7 170.3(2) . . . . ?
N2 C6 C7 C8 0.0(4) . . . . ?
N2 C10 C11 N3 2.2(3) . . . . ?
N2 C10 C11 C12 -177.5(2) . . . . ?
N3 Co1 N2 C6 -179.7(2) . . . . ?
N3 Co1 N2 C10 6.76(19) . . . . ?
N3 C11 C12 C13 -0.3(4) . . . . ?
N4 Co1 N2 C6 -91.40(19) . . . . ?
N4 Co1 N2 C10 95.1(2) . . . . ?
N4 C23 C24 C25 0.0(4) . . . . ?
N4 C27 C28 N5 7.5(3) . . . . ?
N4 C27 C28 C29 -171.5(2) . . . . ?
N5 C28 C29 C30 2.5(4) . . . . ?
N5 C32 C33 N6 -4.6(3) . . . . ?
N5 C32 C33 C34 177.7(2) . . . . ?
N6 Co1 N2 C6 89.56(19) . . . . ?
N6 Co1 N2 C10 -84.0(2) . . . . ?
N6 C33 C34 C35 -1.6(4) . . . . ?
C1 N1 C5 C4 2.8(4) . . . . ?
C1 N1 C5 C6 -179.1(2) . . . . ?
C1 C2 C3 C4 0.7(4) . . . . ?
C2 C3 C4 C5 -1.0(4) . . . . ?
C3 C4 C5 N1 -0.8(4) . . . . ?
C3 C4 C5 C6 -178.7(2) . . . . ?
C4 C5 C6 N2 170.3(2) . . . . ?
C4 C5 C6 C7 -11.6(4) . . . . ?
C5 N1 C1 C2 -3.1(4) . . . . ?
C5 C6 C7 C8 -177.9(2) . . . . ?
C6 N2 C10 C9 -1.0(4) . . . . ?
C6 N2 C10 C11 179.5(2) . . . . ?
C6 C7 C8 C9 -1.5(4) . . . . ?
C6 C7 C8 C16 178.0(2) . . . . ?
C7 C8 C9 C10 1.7(4) . . . . ?
C7 C8 C16 C17 19.2(4) . . . . ?
C7 C8 C16 C21 -161.1(3) . . . . ?
C8 C9 C10 N2 -0.5(4) . . . . ?
C8 C9 C10 C11 178.9(2) . . . . ?
C8 C16 C17 C18 -178.7(2) . . . . ?
C8 C16 C21 C20 -180.0(3) . . . . ?
C9 C8 C16 C17 -161.3(3) . . . . ?
C9 C8 C16 C21 18.3(4) . . . . ?
C9 C10 C11 N3 -177.3(2) . . . . ?
C9 C10 C11 C12 3.0(4) . . . . ?
C10 N2 C6 C5 179.4(2) . . . . ?
C10 N2 C6 C7 1.2(4) . . . . ?
C10 C11 C12 C13 179.4(2) . . . . ?
C11 N3 C15 C14 -1.5(4) . . . . ?
C11 C12 C13 C14 -0.7(4) . . . . ?
C12 C13 C14 C15 0.6(4) . . . . ?
C13 C14 C15 N3 0.5(4) . . . . ?
C15 N3 C11 C10 -178.3(2) . . . . ?
C15 N3 C11 C12 1.4(4) . . . . ?
C16 C8 C9 C10 -177.8(2) . . . . ?
C16 C17 C18 C19 -0.7(4) . . . . ?
C17 C16 C21 C20 -0.3(4) . . . . ?
C17 C18 C19 C20 -1.5(4) . . . . ?
C17 C18 C19 C22 176.5(3) . . . . ?
C18 C19 C20 C21 2.8(5) . . . . ?
C18 C19 C22 O1 166.4(3) . . . . ?
C18 C19 C22 O2 -16.2(4) . . . . ?
C19 C20 C21 C16 -1.9(5) . . . . ?
C20 C19 C22 O1 -15.7(4) . . . . ?
C20 C19 C22 O2 161.7(3) . . . . ?
C21 C16 C17 C18 1.6(4) . . . . ?
C22 C19 C20 C21 -175.2(3) . . . . ?
C23 N4 C27 C26 -1.9(4) . . . . ?
C23 N4 C27 C28 179.6(2) . . . . ?
C23 C24 C25 C26 -0.6(4) . . . . ?
C24 C25 C26 C27 -0.1(4) . . . . ?
C25 C26 C27 N4 1.4(4) . . . . ?
C25 C26 C27 C28 179.7(3) . . . . ?
C26 C27 C28 N5 -170.9(2) . . . . ?
C26 C27 C28 C29 10.1(4) . . . . ?
C27 N4 C23 C24 1.2(4) . . . . ?
C27 C28 C29 C30 -178.6(2) . . . . ?
C28 N5 C32 C31 1.6(4) . . . . ?
C28 N5 C32 C33 179.2(2) . . . . ?
C28 C29 C30 C31 1.1(4) . . . . ?
C28 C29 C30 C38 -179.5(2) . . . . ?
C29 C30 C31 C32 -3.3(4) . . . . ?
C29 C30 C38 C39 -31.3(4) . . . . ?
C29 C30 C38 C43 150.9(3) . . . . ?
C30 C31 C32 N5 2.0(4) . . . . ?
C30 C31 C32 C33 -175.4(2) . . . . ?
C30 C38 C39 C40 -176.4(3) . . . . ?
C30 C38 C43 C42 176.0(3) . . . . ?
C31 C30 C38 C39 148.1(3) . . . . ?
C31 C30 C38 C43 -29.7(4) . . . . ?
C31 C32 C33 N6 172.9(2) . . . . ?
C31 C32 C33 C34 -4.8(4) . . . . ?
C32 N5 C28 C27 177.1(2) . . . . ?
C32 N5 C28 C29 -3.9(4) . . . . ?
C32 C33 C34 C35 176.0(2) . . . . ?
C33 N6 C37 C36 0.6(4) . . . . ?
C33 C34 C35 C36 0.4(4) . . . . ?
C34 C35 C36 C37 1.1(4) . . . . ?
C35 C36 C37 N6 -1.7(4) . . . . ?
C37 N6 C33 C32 -176.7(2) . . . . ?
C37 N6 C33 C34 1.1(4) . . . . ?
C38 C30 C31 C32 177.3(2) . . . . ?
C38 C39 C40 C41 0.7(4) . . . . ?
C39 C38 C43 C42 -1.8(4) . . . . ?
C39 C40 C41 C42 -2.5(4) . . . . ?
C39 C40 C41 C44 175.1(3) . . . . ?
C40 C41 C42 C43 2.1(4) . . . . ?
C40 C41 C44 O3 -7.5(4) . . . . ?
C40 C41 C44 O4 174.4(3) . . . . ?
C41 C42 C43 C38 0.1(4) . . . . ?
C42 C41 C44 O3 170.0(3) . . . . ?
C42 C41 C44 O4 -8.1(4) . . . . ?
C43 C38 C39 C40 1.4(4) . . . . ?
C44 C41 C42 C43 -175.5(3) . . . . ?
