#------------------------------------------------------------------------------
#$Date: 2019-11-08 02:35:22 +0200 (Fri, 08 Nov 2019) $
#$Revision: 224804 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/82/7058269.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_7058269
loop_
_publ_author_name
'Alexandru, Maria-Gabriela'
'Marino, Nadia'
'Visinescu, Diana'
'De Munno, Giovanni'
'Andruh, Marius'
'Bentama, Abdeslem'
'Lloret, Francesc'
'Julve, Miguel'
_publ_section_title
;
 A novel octacyanido dicobalt(iii) building block for the construction of
 heterometallic compounds
;
_journal_issue                   17
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              6675
_journal_paper_doi               10.1039/C9NJ00420C
_journal_volume                  43
_journal_year                    2019
_chemical_formula_moiety         'C37 H33 Co2 Mn N17, 7(H2 O)'
_chemical_formula_sum            'C37 H47 Co2 Mn N17 O7'
_chemical_formula_weight         1014.71
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2019-01-21 deposited with the CCDC.    2019-03-27 downloaded from the CCDC.
;
_cell_angle_alpha                90.907(4)
_cell_angle_beta                 102.483(4)
_cell_angle_gamma                110.635(4)
_cell_formula_units_Z            2
_cell_length_a                   11.3470(11)
_cell_length_b                   13.0729(12)
_cell_length_c                   17.5444(16)
_cell_measurement_reflns_used    9802
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.39
_cell_measurement_theta_min      2.39
_cell_volume                     2365.9(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Diamond, a Crystal Impact software'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0391
_diffrn_reflns_av_unetI/netI     0.0332
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            44741
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.682
_diffrn_reflns_theta_min         2.152
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    1.019
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6809
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2008/1 - Bruker AXS area detector scaling and absorption correction'
_exptl_crystal_colour            BROWN
_exptl_crystal_density_diffrn    1.424
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             1046
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.120
_refine_diff_density_max         1.100
_refine_diff_density_min         -0.474
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     544
_refine_ls_number_reflns         8900
_refine_ls_number_restraints     173
_refine_ls_restrained_S_all      1.094
_refine_ls_R_factor_all          0.0639
_refine_ls_R_factor_gt           0.0525
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0997P)²+2.1948P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1632
_refine_ls_wR_factor_ref         0.1732
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7166
_reflns_number_total             8900
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9nj00420c2.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_sites_solution_primary' value 'Direct' changed to 'direct'
according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

'_atom_sites_solution_secondary' value 'Difmap' changed to 'difmap'
according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

'_exptl_absorpt_correction_type' value 'MULTI-SCAN' changed to
'multi-scan' according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 7058268--7058269.cif.
;
_cod_database_code               7058269
_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_min   0.862
_shelx_estimated_absorpt_t_max   0.887
_shelxl_version_number           2013-4
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
Co1 Co -0.16199(4) -0.21746(3) 0.34176(2) 0.02975(15) Uani 1 1 d . . .
Co2 Co 0.22725(4) 0.21126(4) 0.20154(3) 0.03343(15) Uani 1 1 d . . .
Mn1 Mn 0.02786(5) 0.49930(4) 0.25980(3) 0.04147(17) Uani 1 1 d . . .
N1 N -0.2456(3) -0.2479(2) 0.22867(16) 0.0338(6) Uani 1 1 d . . .
N2 N -0.0442(2) -0.0868(2) 0.30660(15) 0.0299(6) Uani 1 1 d . . .
N3 N 0.1071(3) 0.0836(2) 0.23824(16) 0.0329(6) Uani 1 1 d . . .
N4 N 0.3136(3) 0.2414(2) 0.31438(17) 0.0356(6) Uani 1 1 d . . .
C1 C -0.3470(3) -0.3366(3) 0.1927(2) 0.0449(9) Uani 1 1 d . . .
H1 H -0.3874 -0.3897 0.2229 0.054 Uiso 1 1 calc R U .
C2 C -0.3937(4) -0.3519(3) 0.1124(2) 0.0562(11) Uani 1 1 d . . .
H2 H -0.4653 -0.4138 0.0891 0.067 Uiso 1 1 calc R U .
C3 C -0.3337(4) -0.2752(4) 0.0674(2) 0.0660(13) Uani 1 1 d . . .
H3 H -0.3629 -0.2848 0.0131 0.079 Uiso 1 1 calc R U .
C4 C -0.2292(4) -0.1834(4) 0.1037(2) 0.0566(11) Uani 1 1 d . . .
H4 H -0.1876 -0.1298 0.0742 0.068 Uiso 1 1 calc R U .
C5 C -0.1872(3) -0.1720(3) 0.1837(2) 0.0378(8) Uani 1 1 d . . .
C6 C -0.0740(3) -0.0809(3) 0.22873(19) 0.0333(7) Uani 1 1 d . . .
C7 C 0.0598(3) -0.0072(3) 0.35001(19) 0.0323(7) Uani 1 1 d . . .
H7 H 0.0811 -0.0091 0.4041 0.039 Uiso 1 1 calc R U .
C8 C 0.1371(3) 0.0785(3) 0.31626(19) 0.0322(7) Uani 1 1 d . . .
C9 C 0.0021(3) 0.0054(3) 0.19482(19) 0.0374(8) Uani 1 1 d . . .
H9 H -0.0207 0.0086 0.1410 0.045 Uiso 1 1 calc R U .
C10 C 0.2552(3) 0.1669(3) 0.3601(2) 0.0345(7) Uani 1 1 d . . .
C11 C 0.3049(4) 0.1746(3) 0.4393(2) 0.0480(9) Uani 1 1 d . . .
H11 H 0.2631 0.1222 0.4694 0.058 Uiso 1 1 calc R U .
C12 C 0.4172(4) 0.2604(4) 0.4738(2) 0.0587(12) Uani 1 1 d . . .
H12 H 0.4520 0.2674 0.5276 0.070 Uiso 1 1 calc R U .
C13 C 0.4773(4) 0.3359(3) 0.4274(2) 0.0572(11) Uani 1 1 d . . .
H13 H 0.5540 0.3942 0.4494 0.069 Uiso 1 1 calc R U .
C14 C 0.4230(3) 0.3244(3) 0.3485(2) 0.0448(9) Uani 1 1 d . . .
H14 H 0.4638 0.3761 0.3176 0.054 Uiso 1 1 calc R U .
C15 C -0.0623(3) -0.3022(3) 0.3252(2) 0.0371(8) Uani 1 1 d . . .
N5 N -0.0096(3) -0.3571(3) 0.3104(2) 0.0536(8) Uani 1 1 d . . .
C16 C -0.2788(3) -0.3437(3) 0.3694(2) 0.0396(8) Uani 1 1 d . . .
N6 N -0.3522(3) -0.4222(3) 0.3844(2) 0.0604(10) Uani 1 1 d . . .
C17 C -0.0722(4) -0.1819(3) 0.4475(2) 0.0400(8) Uani 1 1 d . . .
N7 N -0.0122(4) -0.1562(3) 0.5112(2) 0.0627(10) Uani 1 1 d . . .
C18 C -0.2711(4) -0.1416(3) 0.3583(2) 0.0407(8) Uani 1 1 d . . .
N8 N -0.3382(4) -0.0975(4) 0.3679(3) 0.0721(11) Uani 1 1 d . . .
C19 C 0.1250(3) 0.2969(3) 0.21146(19) 0.0363(8) Uani 1 1 d . . .
N9 N 0.0692(3) 0.3529(3) 0.21709(19) 0.0488(8) Uani 1 1 d . . .
C20 C 0.3399(4) 0.3369(3) 0.1698(2) 0.0469(9) Uani 1 1 d . . .
N10 N 0.4054(4) 0.4150(3) 0.1493(3) 0.0744(12) Uani 1 1 d . . .
C21 C 0.1383(4) 0.1696(3) 0.0961(2) 0.0453(9) Uani 1 1 d . . .
N11 N 0.0785(4) 0.1388(3) 0.0334(2) 0.0690(11) Uani 1 1 d . . .
C22 C 0.3377(4) 0.1351(4) 0.1884(3) 0.0574(11) Uani 1 1 d . . .
N12 N 0.4067(5) 0.0914(5) 0.1823(4) 0.1074(19) Uani 1 1 d . . .
N13 N 0.0063(3) 0.5591(3) 0.14235(14) 0.0739(10) Uani 1 1 d G U .
C23 C -0.1149(3) 0.5234(3) 0.0904(2) 0.1024(14) Uani 1 1 d G U .
C24 C -0.1296(5) 0.5623(4) 0.01702(19) 0.156(2) Uani 1 1 d G U .
H24 H -0.2107 0.5384 -0.0177 0.187 Uiso 1 1 calc R U .
C25 C -0.0231(7) 0.6369(5) -0.00446(18) 0.181(3) Uani 1 1 d G U .
H25 H -0.0329 0.6629 -0.0536 0.217 Uiso 1 1 calc R U .
C26 C 0.0981(6) 0.6726(4) 0.0475(3) 0.155(3) Uani 1 1 d G U .
H26 H 0.1694 0.7225 0.0331 0.186 Uiso 1 1 calc R U .
C27 C 0.1128(4) 0.6337(3) 0.1209(2) 0.0985(14) Uani 1 1 d G U .
N14 N -0.1859(4) 0.4306(4) 0.1927(3) 0.0814(11) Uani 1 1 d . U .
N15 N 0.2265(4) 0.6119(3) 0.2422(3) 0.0685(10) Uani 1 1 d . U .
N16 N -0.0818(5) 0.3794(3) 0.3364(3) 0.0761(11) Uani 1 1 d . U .
H16A H -0.0832 0.3063 0.3216 0.091 Uiso 1 1 calc R U .
N17 N 0.1783(4) 0.5256(3) 0.3773(2) 0.0736(10) Uani 1 1 d . U .
H17A H 0.1862 0.5935 0.4061 0.088 Uiso 1 1 calc R U .
C28 C -0.2155(6) 0.4458(6) 0.1212(4) 0.1074(16) Uani 1 1 d . U .
C29 C 0.2339(7) 0.6633(5) 0.1834(4) 0.0951(15) Uani 1 1 d . U .
C30 C -0.3436(8) 0.3889(10) 0.0643(6) 0.212(5) Uani 1 1 d . U .
H30A H -0.4101 0.4045 0.0823 0.318 Uiso 1 1 calc R U .
H30B H -0.3630 0.3110 0.0606 0.318 Uiso 1 1 calc R U .
H30C H -0.3395 0.4146 0.0137 0.318 Uiso 1 1 calc R U .
C31 C 0.3562(10) 0.7500(7) 0.1700(7) 0.178(4) Uani 1 1 d . U .
H31A H 0.4078 0.7916 0.2190 0.267 Uiso 1 1 calc R U .
H31B H 0.3332 0.7982 0.1340 0.267 Uiso 1 1 calc R U .
H31C H 0.4050 0.7149 0.1485 0.267 Uiso 1 1 calc R U .
C32 C -0.2757(6) 0.3524(6) 0.2312(6) 0.1186(19) Uani 1 1 d . U .
H32A H -0.2884 0.2779 0.2134 0.142 Uiso 1 1 calc R U .
H32B H -0.3591 0.3610 0.2188 0.142 Uiso 1 1 calc R U .
C33 C -0.2184(7) 0.3749(5) 0.3182(5) 0.1079(17) Uani 1 1 d . U .
H33A H -0.2204 0.4443 0.3370 0.129 Uiso 1 1 calc R U .
H33B H -0.2696 0.3175 0.3448 0.129 Uiso 1 1 calc R U .
C34 C -0.0119(8) 0.4112(5) 0.4177(3) 0.1067(17) Uani 1 1 d . U .
H34A H -0.0442 0.3520 0.4492 0.128 Uiso 1 1 calc R U .
H34B H -0.0241 0.4755 0.4373 0.128 Uiso 1 1 calc R U .
C35 C 0.1308(8) 0.4363(5) 0.4229(3) 0.1046(17) Uani 1 1 d . U .
H35A H 0.1790 0.4561 0.4773 0.126 Uiso 1 1 calc R U .
H35B H 0.1429 0.3718 0.4033 0.126 Uiso 1 1 calc R U .
C36 C 0.3035(5) 0.5415(5) 0.3598(4) 0.0933(15) Uani 1 1 d . U .
H36A H 0.2998 0.4741 0.3337 0.112 Uiso 1 1 calc R U .
H36B H 0.3701 0.5593 0.4083 0.112 Uiso 1 1 calc R U .
C37 C 0.3369(5) 0.6318(5) 0.3086(4) 0.0979(16) Uani 1 1 d . U .
H37A H 0.3571 0.7018 0.3379 0.117 Uiso 1 1 calc R U .
H37B H 0.4123 0.6342 0.2900 0.117 Uiso 1 1 calc R U .
O1W O -0.1170(4) 0.1375(3) 0.3201(2) 0.0937(12) Uiso 1 1 d . . .
O2W O -0.3709(11) 0.0218(9) 0.2074(7) 0.264(5) Uiso 1 1 d . . .
O3W O -0.2171(13) 0.0509(11) -0.0125(8) 0.311(6) Uiso 1 1 d . . .
O4W O -0.2498(7) 0.2327(6) -0.4734(4) 0.177(3) Uiso 1 1 d . . .
O5WA O -0.1423(17) 0.0986(15) -0.0984(11) 0.214(7) Uiso 0.5 1 d . . P
O5WB O -0.2001(16) 0.1361(14) 0.1262(10) 0.200(6) Uiso 0.5 1 d . . P
O6WA O -0.1895(14) 0.1340(11) -0.2478(8) 0.162(5) Uiso 0.5 1 d . . P
O6WB O -0.2933(17) 0.0876(14) -0.3454(11) 0.210(7) Uiso 0.5 1 d . . P
O7WA O -0.442(2) 0.0808(18) 0.3727(13) 0.236(8) Uiso 0.5 1 d . . P
O7WB O -0.449(2) 0.034(2) 0.4359(16) 0.292(11) Uiso 0.5 1 d . . P
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
C16 Co1 C17 89.02(15) . .
C16 Co1 C15 87.91(15) . .
C17 Co1 C15 90.70(16) . .
C16 Co1 C18 88.40(16) . .
C17 Co1 C18 90.25(16) . .
C15 Co1 C18 176.18(15) . .
C16 Co1 N2 176.84(13) . .
C17 Co1 N2 94.13(13) . .
C15 Co1 N2 91.99(13) . .
C18 Co1 N2 91.64(13) . .
C16 Co1 N1 94.71(13) . .
C17 Co1 N1 176.05(13) . .
C15 Co1 N1 88.14(13) . .
C18 Co1 N1 91.15(14) . .
N2 Co1 N1 82.14(11) . .
C16 Co1 Mn1 81.50(12) . 1_545
C17 Co1 Mn1 99.68(12) . 1_545
C15 Co1 Mn1 11.17(10) . 1_545
C18 Co1 Mn1 165.66(12) . 1_545
N2 Co1 Mn1 97.88(8) . 1_545
N1 Co1 Mn1 79.63(8) . 1_545
C16 Co1 Co2 173.65(11) . .
C17 Co1 Co2 97.19(10) . .
C15 Co1 Co2 90.67(10) . .
C18 Co1 Co2 92.88(10) . .
N2 Co1 Co2 3.31(8) . .
N1 Co1 Co2 79.06(8) . .
Mn1 Co1 Co2 96.076(12) 1_545 .
C20 Co2 C21 88.22(16) . .
C20 Co2 C22 89.50(18) . .
C21 Co2 C22 89.85(19) . .
C20 Co2 C19 86.09(16) . .
C21 Co2 C19 89.62(16) . .
C22 Co2 C19 175.57(16) . .
C20 Co2 N3 177.35(15) . .
C21 Co2 N3 93.26(13) . .
C22 Co2 N3 92.70(15) . .
C19 Co2 N3 91.72(13) . .
C20 Co2 N4 96.61(14) . .
C21 Co2 N4 174.90(13) . .
C22 Co2 N4 88.57(17) . .
C19 Co2 N4 92.33(13) . .
N3 Co2 N4 81.98(11) . .
C20 Co2 Mn1 79.45(13) . .
C21 Co2 Mn1 97.72(13) . .
C22 Co2 Mn1 166.35(13) . .
C19 Co2 Mn1 10.70(10) . .
N3 Co2 Mn1 98.17(8) . .
N4 Co2 Mn1 84.81(9) . .
C20 Co2 Co1 175.72(13) . .
C21 Co2 Co1 95.75(11) . .
C22 Co2 Co1 92.11(13) . .
C19 Co2 Co1 92.32(10) . .
N3 Co2 Co1 2.56(8) . .
N4 Co2 Co1 79.47(8) . .
Mn1 Co2 Co1 98.381(12) . .
N13 Mn1 N5 90.81(13) . 1_565
N13 Mn1 N9 92.80(12) . .
N5 Mn1 N9 176.33(12) 1_565 .
N13 Mn1 N16 142.97(16) . .
N5 Mn1 N16 93.17(14) 1_565 .
N9 Mn1 N16 84.34(13) . .
N13 Mn1 N14 69.82(17) . .
N5 Mn1 N14 88.07(14) 1_565 .
N9 Mn1 N14 93.78(14) . .
N16 Mn1 N14 73.54(19) . .
N13 Mn1 N15 69.54(15) . .
N5 Mn1 N15 92.31(14) 1_565 .
N9 Mn1 N15 88.34(14) . .
N16 Mn1 N15 146.83(18) . .
N14 Mn1 N15 139.35(19) . .
N13 Mn1 N17 141.32(16) . .
N5 Mn1 N17 84.87(14) 1_565 .
N9 Mn1 N17 91.90(13) . .
N16 Mn1 N17 75.70(18) . .
N14 Mn1 N17 148.0(2) . .
N15 Mn1 N17 72.26(17) . .
N13 Mn1 Co1 87.05(8) . 1_565
N5 Mn1 Co1 12.52(9) 1_565 1_565
N9 Mn1 Co1 168.71(9) . 1_565
N16 Mn1 Co1 88.99(10) . 1_565
N14 Mn1 Co1 75.56(11) . 1_565
N15 Mn1 Co1 102.14(10) . 1_565
N17 Mn1 Co1 95.27(11) . 1_565
N13 Mn1 Co2 97.47(8) . .
N5 Mn1 Co2 164.79(9) 1_565 .
N9 Mn1 Co2 12.96(9) . .
N16 Mn1 Co2 87.90(10) . .
N14 Mn1 Co2 106.74(11) . .
N15 Mn1 Co2 78.79(10) . .
N17 Mn1 Co2 80.69(10) . .
Co1 Mn1 Co2 175.408(13) 1_565 .
N13 Mn1 Mn1 65.94(9) . 1_565
N5 Mn1 Mn1 27.68(9) 1_565 1_565
N9 Mn1 Mn1 155.23(9) . 1_565
N16 Mn1 Mn1 120.21(10) . 1_565
N14 Mn1 Mn1 90.61(11) . 1_565
N15 Mn1 Mn1 72.77(10) . 1_565
N17 Mn1 Mn1 97.22(10) . 1_565
Co1 Mn1 Mn1 31.680(8) 1_565 1_565
Co2 Mn1 Mn1 150.620(8) . 1_565
C1 N1 C5 118.1(3) . .
C1 N1 Co1 127.2(2) . .
C5 N1 Co1 114.6(2) . .
C7 N2 C6 118.0(3) . .
C7 N2 Co1 127.9(2) . .
C6 N2 Co1 114.0(2) . .
C9 N3 C8 118.5(3) . .
C9 N3 Co2 127.1(2) . .
C8 N3 Co2 114.3(2) . .
C14 N4 C10 118.2(3) . .
C14 N4 Co2 126.9(2) . .
C10 N4 Co2 114.8(2) . .
N1 C1 C2 122.3(3) . .
C3 C2 C1 119.3(4) . .
C2 C3 C4 119.1(4) . .
C5 C4 C3 119.2(4) . .
N1 C5 C4 122.1(3) . .
N1 C5 C6 113.5(3) . .
C4 C5 C6 124.3(3) . .
N2 C6 C9 120.7(3) . .
N2 C6 C5 115.7(3) . .
C9 C6 C5 123.6(3) . .
N2 C7 C8 121.4(3) . .
N3 C8 C7 120.3(3) . .
N3 C8 C10 115.4(3) . .
C7 C8 C10 124.3(3) . .
N3 C9 C6 121.0(3) . .
N4 C10 C11 121.9(3) . .
N4 C10 C8 113.4(3) . .
C11 C10 C8 124.6(3) . .
C10 C11 C12 119.4(3) . .
C11 C12 C13 118.8(4) . .
C14 C13 C12 119.4(4) . .
N4 C14 C13 122.3(3) . .
N5 C15 Co1 174.9(3) . .
C15 N5 Mn1 161.1(3) . 1_545
N6 C16 Co1 178.2(4) . .
N7 C17 Co1 176.7(3) . .
N8 C18 Co1 178.9(4) . .
N9 C19 Co2 176.4(3) . .
C19 N9 Mn1 159.0(3) . .
N10 C20 Co2 177.6(4) . .
N11 C21 Co2 175.7(3) . .
N12 C22 Co2 178.0(5) . .
C23 N13 C27 120.0 . .
C23 N13 Mn1 119.71(19) . .
C27 N13 Mn1 120.28(19) . .
C24 C23 N13 120.0 . .
C24 C23 C28 126.6(3) . .
N13 C23 C28 113.4(3) . .
C23 C24 C25 120.0 . .
C26 C25 C24 120.0 . .
C25 C26 C27 120.0 . .
C26 C27 N13 120.0 . .
C26 C27 C29 127.2(3) . .
N13 C27 C29 112.8(3) . .
C28 N14 C32 123.2(6) . .
C28 N14 Mn1 119.3(5) . .
C32 N14 Mn1 116.3(4) . .
C29 N15 C37 122.6(6) . .
C29 N15 Mn1 120.6(4) . .
C37 N15 Mn1 116.1(4) . .
C34 N16 C33 115.5(5) . .
C34 N16 Mn1 109.0(4) . .
C33 N16 Mn1 108.2(4) . .
C35 N17 C36 115.9(5) . .
C35 N17 Mn1 108.9(4) . .
C36 N17 Mn1 108.0(3) . .
N14 C28 C23 116.9(5) . .
N14 C28 C30 126.5(9) . .
C23 C28 C30 116.5(8) . .
N15 C29 C27 116.2(5) . .
N15 C29 C31 125.4(8) . .
C27 C29 C31 118.4(7) . .
N14 C32 C33 107.8(5) . .
N16 C33 C32 110.3(5) . .
N16 C34 C35 108.7(5) . .
N17 C35 C34 109.4(5) . .
N17 C36 C37 110.2(4) . .
N15 C37 C36 108.6(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 C16 1.865(3) .
Co1 C17 1.875(4) .
Co1 C15 1.899(4) .
Co1 C18 1.900(4) .
Co1 N2 1.966(3) .
Co1 N1 1.973(3) .
Co1 Mn1 5.2165(8) 1_545
Co1 Co2 6.6826(8) .
Co2 C20 1.871(4) .
Co2 C21 1.873(4) .
Co2 C22 1.900(5) .
Co2 C19 1.905(4) .
Co2 N3 1.967(3) .
Co2 N4 1.975(3) .
Co2 Mn1 5.2178(8) .
Mn1 N13 2.210(2) .
Mn1 N5 2.273(4) 1_565
Mn1 N9 2.277(3) .
Mn1 N16 2.286(4) .
Mn1 N14 2.297(4) .
Mn1 N15 2.306(4) .
Mn1 N17 2.308(4) .
Mn1 Co1 5.2165(8) 1_565
Mn1 Mn1 13.0729(12) 1_565
N1 C1 1.337(4) .
N1 C5 1.354(4) .
N2 C7 1.333(4) .
N2 C6 1.345(4) .
N3 C9 1.330(4) .
N3 C8 1.346(4) .
N4 C14 1.336(4) .
N4 C10 1.354(4) .
C1 C2 1.377(5) .
C2 C3 1.367(6) .
C3 C4 1.377(6) .
C4 C5 1.369(5) .
C5 C6 1.465(5) .
C6 C9 1.389(4) .
C7 C8 1.388(4) .
C8 C10 1.469(5) .
C10 C11 1.369(5) .
C11 C12 1.373(5) .
C12 C13 1.376(6) .
C13 C14 1.372(6) .
C15 N5 1.142(5) .
N5 Mn1 2.273(4) 1_545
C16 N6 1.147(5) .
C17 N7 1.150(5) .
C18 N8 1.142(5) .
C19 N9 1.139(5) .
C20 N10 1.147(5) .
C21 N11 1.143(5) .
C22 N12 1.141(6) .
N13 C23 1.3900 .
N13 C27 1.3900 .
C23 C24 1.3900 .
C23 C28 1.446(9) .
C24 C25 1.3900 .
C25 C26 1.3900 .
C26 C27 1.3900 .
C27 C29 1.483(8) .
N14 C28 1.264(8) .
N14 C32 1.458(9) .
N15 C29 1.241(7) .
N15 C37 1.458(7) .
N16 C34 1.447(8) .
N16 C33 1.494(8) .
N17 C35 1.438(7) .
N17 C36 1.462(7) .
C28 C30 1.500(8) .
C29 C31 1.519(9) .
C32 C33 1.503(11) .
C34 C35 1.516(10) .
C36 C37 1.487(9) .
O6WA O6WB 1.81(2) .
O7WA O7WB 1.28(3) .
