#------------------------------------------------------------------------------
#$Date: 2021-01-07 06:47:45 +0200 (Thu, 07 Jan 2021) $
#$Revision: 260663 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/71/7127124.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_7127124
loop_
_publ_author_name
'Gao, Yajun'
'Zhang, Mingxing'
'Chen, Cong'
'Zhang, Yong'
'Gu, Yuming'
'Wang, Qian'
'Zhang, Wenwei'
'Pan, Yi'
'Ma, Jing'
'Bai, Junfeng'
_publ_section_title
;
 A low symmetry cluster meets a low symmetry ligand to sharply boost MOF
 thermal stability.
;
_journal_issue                   80
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              11985
_journal_page_last               11988
_journal_paper_doi               10.1039/d0cc04543h
_journal_volume                  56
_journal_year                    2020
_chemical_formula_moiety         'C58 H42 Co4 N6 O18'
_chemical_formula_sum            'C58 H42 Co4 N6 O18'
_chemical_formula_weight         1346.70
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2020-08-04 deposited with the CCDC.	2020-08-26 downloaded from the CCDC.
;
_cell_angle_alpha                105.643(16)
_cell_angle_beta                 103.514(15)
_cell_angle_gamma                90.658(14)
_cell_formula_units_Z            1
_cell_length_a                   10.298(10)
_cell_length_b                   10.352(10)
_cell_length_c                   17.615(17)
_cell_measurement_reflns_used    4434
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.658
_cell_measurement_theta_min      2.4775
_cell_volume                     1753(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    Diamond
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.954
_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  0.0704
_diffrn_reflns_av_unetI/netI     0.1460
_diffrn_reflns_Laue_measured_fraction_full 0.973
_diffrn_reflns_Laue_measured_fraction_max 0.954
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            15160
_diffrn_reflns_point_group_measured_fraction_full 0.721
_diffrn_reflns_point_group_measured_fraction_max 0.689
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.809
_diffrn_reflns_theta_min         2.050
_exptl_absorpt_coefficient_mu    0.995
_exptl_absorpt_correction_T_max  0.879
_exptl_absorpt_correction_T_min  0.836
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.276
_exptl_crystal_description       block
_exptl_crystal_F_000             684
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.130
_refine_diff_density_max         1.710
_refine_diff_density_min         -1.058
_refine_diff_density_rms         0.170
_refine_ls_abs_structure_details
;
 Flack x determined using 1790 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.16(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     755
_refine_ls_number_reflns         11462
_refine_ls_number_restraints     1238
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.1179
_refine_ls_R_factor_gt           0.0907
_refine_ls_shift/su_max          0.078
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1600P)²+0.2108P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2318
_refine_ls_wR_factor_ref         0.2610
_reflns_Friedel_coverage         0.446
_reflns_Friedel_fraction_full    0.470
_reflns_Friedel_fraction_max     0.425
_reflns_number_gt                8214
_reflns_number_total             11462
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0cc04543h2.cif
_cod_data_source_block           1_a_sq
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'multi-Scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7127124--7127126.cif.
;
_cod_database_code               7127124
_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.
;
_shelx_estimated_absorpt_t_min   0.826
_shelx_estimated_absorpt_t_max   0.882
loop_
_space_group_symop_operation_xyz
'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 0.21107(14) 0.25783(14) 0.41176(11) 0.0303(4) Uani 1 1 d . . . . .
Co2 Co 0.41092(13) 0.01614(13) 0.33833(10) 0.0274(4) Uani 1 1 d . . . . .
Co3 Co 0.75860(13) 0.67485(13) 0.84215(10) 0.0267(4) Uani 1 1 d . . . . .
Co4 Co 1.00180(13) 0.47397(13) 0.89717(10) 0.0278(4) Uani 1 1 d . . . . .
C1 C 0.7256(16) -0.3830(13) 0.6543(10) 0.046(3) Uani 1 1 d . U . . .
H1 H 0.7524 -0.4672 0.6577 0.056 Uiso 1 1 calc R U . . .
C2 C 0.6962(16) -0.3557(14) 0.5780(10) 0.050(3) Uani 1 1 d . U . . .
H2 H 0.7000 -0.4217 0.5309 0.060 Uiso 1 1 calc R U . . .
C3 C 0.6613(15) -0.2262(13) 0.5754(10) 0.045(2) Uani 1 1 d . U . . .
H3 H 0.6394 -0.2073 0.5254 0.054 Uiso 1 1 calc R U . . .
C4 C 0.6845(13) -0.1622(11) 0.7170(9) 0.037(2) Uani 1 1 d . U . . .
H4 H 0.6804 -0.0959 0.7639 0.044 Uiso 1 1 calc R U . . .
C5 C 0.6585(14) -0.1283(12) 0.6433(9) 0.038(2) Uani 1 1 d . U . . .
C6 C 0.6290(13) 0.0142(11) 0.6447(9) 0.0346(19) Uani 1 1 d . U . . .
C7 C 0.6954(13) 0.1162(11) 0.7042(8) 0.0327(19) Uani 1 1 d . U . . .
H7 H 0.7604 0.0993 0.7461 0.039 Uiso 1 1 calc R U . . .
C8 C 0.6702(12) 0.2517(10) 0.7058(8) 0.0298(18) Uani 1 1 d . U . . .
C9 C 0.5712(11) 0.2739(11) 0.6465(8) 0.0308(19) Uani 1 1 d . U . . .
H9 H 0.5503 0.3616 0.6481 0.037 Uiso 1 1 calc R U . . .
C10 C 0.5260(13) 0.0352(11) 0.5832(9) 0.0342(19) Uani 1 1 d . U . . .
H10 H 0.4756 -0.0374 0.5432 0.041 Uiso 1 1 calc R U . . .
C11 C 0.4994(12) 0.1671(11) 0.5824(8) 0.0315(19) Uani 1 1 d . U . . .
C13 C 0.4004(12) 0.1962(12) 0.5125(9) 0.0329(19) Uani 1 1 d . U . . .
C14 C -0.6322(13) -0.0036(15) 0.1550(9) 0.042(3) Uani 1 1 d . U . . .
H14 H -0.7190 0.0128 0.1596 0.051 Uiso 1 1 calc R U . . .
C15 C -0.5999(13) -0.0128(15) 0.0780(10) 0.044(2) Uani 1 1 d . U . . .
H15 H -0.6603 0.0067 0.0351 0.053 Uiso 1 1 calc R U . . .
C16 C -0.4750(13) -0.0519(15) 0.0724(9) 0.042(2) Uani 1 1 d . U . . .
H16 H -0.4544 -0.0730 0.0220 0.051 Uiso 1 1 calc R U . . .
C17 C -0.4253(12) -0.0479(13) 0.2124(9) 0.037(2) Uani 1 1 d . U . . .
H17 H -0.3655 -0.0621 0.2573 0.044 Uiso 1 1 calc R U . . .
C18 C -0.3823(12) -0.0605(14) 0.1377(9) 0.038(2) Uani 1 1 d . U . . .
C19 C -0.2434(12) -0.0934(13) 0.1355(8) 0.0343(19) Uani 1 1 d . U . . .
C20 C -0.2172(11) -0.1966(12) 0.0708(8) 0.0325(19) Uani 1 1 d . U . . .
H20 H -0.2864 -0.2470 0.0288 0.039 Uiso 1 1 calc R U . . .
C21 C -0.1355(11) -0.0240(12) 0.2011(8) 0.0331(19) Uani 1 1 d . U . . .
H21 H -0.1538 0.0390 0.2454 0.040 Uiso 1 1 calc R U . . .
C22 C -0.0815(11) -0.2200(12) 0.0725(8) 0.031(2) Uani 1 1 d . U . . .
C23 C -0.0053(11) -0.0478(12) 0.2006(8) 0.0308(19) Uani 1 1 d . U . . .
C24 C 0.0237(11) -0.1517(11) 0.1380(8) 0.0295(19) Uani 1 1 d . U . . .
H24 H 0.1113 -0.1747 0.1402 0.035 Uiso 1 1 calc R U . . .
C25 C -0.0517(11) -0.3305(12) 0.0061(8) 0.029(2) Uani 1 1 d . U . . .
C26 C 0.1051(11) 0.0274(12) 0.2704(8) 0.030(2) Uani 1 1 d . U . . .
C27 C 0.7569(12) 0.3675(11) 0.7713(8) 0.030(2) Uani 1 1 d . U . . .
C28 C 1.2219(16) 1.3948(16) 0.8021(12) 0.053(3) Uani 1 1 d . U . . .
H28 H 1.2016 1.4741 0.7883 0.063 Uiso 1 1 calc R U . . .
C29 C 1.3164(16) 1.3164(16) 0.7676(12) 0.056(3) Uani 1 1 d . U . . .
H29 H 1.3634 1.3462 0.7356 0.067 Uiso 1 1 calc R U . . .
C30 C 1.1784(12) 1.2370(12) 0.8634(9) 0.0338(19) Uani 1 1 d . U . . .
H30 H 1.1320 1.2083 0.8960 0.041 Uiso 1 1 calc R U . . .
C31 C 1.3359(15) 1.1922(15) 0.7838(11) 0.051(2) Uani 1 1 d . U . . .
H31 H 1.4003 1.1401 0.7641 0.061 Uiso 1 1 calc R U . . .
C32 C 1.2627(13) 1.1447(13) 0.8279(10) 0.042(2) Uani 1 1 d . U . . .
C33 C 1.2739(13) 1.0148(13) 0.8466(10) 0.041(2) Uani 1 1 d . U . . .
C34 C 1.1584(12) 0.9396(12) 0.8494(10) 0.038(2) Uani 1 1 d . U . . .
H34 H 1.0783 0.9809 0.8459 0.046 Uiso 1 1 calc R U . . .
C35 C 1.3896(13) 0.9548(13) 0.8541(10) 0.040(2) Uani 1 1 d . U . . .
H35 H 1.4661 1.0008 0.8519 0.048 Uiso 1 1 calc R U . . .
C36 C 1.1571(12) 0.8132(12) 0.8565(9) 0.037(2) Uani 1 1 d . U . . .
C37 C 1.3996(13) 0.8268(12) 0.8651(10) 0.039(2) Uani 1 1 d . U . . .
C38 C 1.2903(13) 0.7602(13) 0.8680(10) 0.041(2) Uani 1 1 d . U . . .
H38 H 1.2984 0.6764 0.8777 0.049 Uiso 1 1 calc R U . . .
C39 C 1.5348(15) 0.7636(14) 0.8699(11) 0.049(3) Uani 1 1 d . U . . .
C40 C 1.0426(12) 0.7356(12) 0.8539(9) 0.035(2) Uani 1 1 d . U . . .
C41 C 0.9867(17) 0.6693(17) 0.4160(12) 0.062(3) Uani 1 1 d . U . . .
H41 H 0.9464 0.7497 0.4181 0.074 Uiso 1 1 calc R U . . .
C42 C 1.1836(17) 0.5553(17) 0.4306(12) 0.060(3) Uani 1 1 d . U . . .
H42 H 1.2766 0.5564 0.4430 0.072 Uiso 1 1 calc R U . . .
C43 C 1.1314(17) 0.6671(17) 0.4337(11) 0.062(3) Uani 1 1 d . U . . .
H43 H 1.1856 0.7465 0.4472 0.074 Uiso 1 1 calc R U . . .
C44 C 0.9790(13) 0.4331(14) 0.3906(11) 0.045(2) Uani 1 1 d . U . . .
H44 H 0.9296 0.3501 0.3721 0.054 Uiso 1 1 calc R U . . .
C45 C 0.9093(14) 0.5473(14) 0.3958(11) 0.048(2) Uani 1 1 d . U . . .
C46 C 0.7606(13) 0.5416(13) 0.3745(10) 0.041(2) Uani 1 1 d . U . . .
C47 C 0.6934(12) 0.6595(13) 0.3693(10) 0.040(2) Uani 1 1 d . U . . .
H47 H 0.7438 0.7372 0.3733 0.048 Uiso 1 1 calc R U . . .
C48 C 0.6832(11) 0.4249(12) 0.3678(10) 0.036(2) Uani 1 1 d . U . . .
H48 H 0.7248 0.3466 0.3708 0.043 Uiso 1 1 calc R U . . .
C49 C 0.5424(11) 0.4246(12) 0.3564(9) 0.035(2) Uani 1 1 d . U . . .
C50 C 0.5606(12) 0.6630(12) 0.3589(10) 0.037(2) Uani 1 1 d . U . . .
C51 C 0.4806(12) 0.5419(13) 0.3486(10) 0.038(2) Uani 1 1 d . U . . .
H51 H 0.3877 0.5414 0.3368 0.045 Uiso 1 1 calc R U . . .
C52 C 0.4944(14) 0.7922(15) 0.3548(11) 0.047(3) Uani 1 1 d . U . . .
C53 C 0.4634(12) 0.3014(12) 0.3565(9) 0.034(2) Uani 1 1 d . U . . .
C54 C 0.0668(18) 0.153(2) 0.5182(11) 0.096(3) Uani 1 1 d D U . . .
H54 H 0.1334 0.0945 0.5250 0.115 Uiso 1 1 calc R U . . .
C58 C -0.135(2) 0.248(2) 0.5429(17) 0.096(3) Uani 1 1 d D U . . .
H58A H -0.1513 0.2564 0.4887 0.144 Uiso 1 1 calc R U . . .
H58B H -0.0945 0.3310 0.5811 0.144 Uiso 1 1 calc R U . . .
H58C H -0.2189 0.2258 0.5537 0.144 Uiso 1 1 calc R U . . .
C59 C -0.050(2) 0.057(2) 0.5990(15) 0.096(3) Uani 1 1 d D U . . .
H59A H -0.0529 -0.0348 0.5668 0.144 Uiso 1 1 calc R U . . .
H59B H -0.1276 0.0689 0.6207 0.144 Uiso 1 1 calc R U . . .
H59C H 0.0293 0.0766 0.6429 0.144 Uiso 1 1 calc R U . . .
C60 C 0.904(2) 0.297(2) 0.9752(12) 0.120(4) Uani 1 1 d D U . . .
H60 H 0.8209 0.3242 0.9538 0.144 Uiso 1 1 calc R U . . .
C61 C 1.041(2) 0.132(3) 1.023(2) 0.120(4) Uani 1 1 d D U . . .
H61A H 1.0600 0.0841 0.9725 0.181 Uiso 1 1 calc R U . . .
H61B H 1.0429 0.0715 1.0565 0.181 Uiso 1 1 calc R U . . .
H61C H 1.1078 0.2053 1.0509 0.181 Uiso 1 1 calc R U . . .
C62 C 0.792(2) 0.103(3) 0.994(2) 0.120(4) Uani 1 1 d D U . . .
H62A H 0.7230 0.1596 1.0087 0.181 Uiso 1 1 calc R U . . .
H62B H 0.8081 0.0423 1.0275 0.181 Uiso 1 1 calc R U . . .
H62C H 0.7642 0.0532 0.9382 0.181 Uiso 1 1 calc R U . . .
N1 N 0.7154(11) -0.2873(9) 0.7237(7) 0.037(2) Uani 1 1 d . U . . .
N2 N -0.5446(10) -0.0176(12) 0.2173(8) 0.038(3) Uani 1 1 d . . . . .
N3 N 1.1579(10) 1.3588(10) 0.8557(9) 0.043(3) Uani 1 1 d . . . . .
N4 N 1.1117(11) 0.4339(12) 0.4103(10) 0.052(4) Uani 1 1 d . . . . .
N5 N -0.0478(17) 0.1426(18) 0.5508(11) 0.086(5) Uani 1 1 d D U . . .
N6 N 0.9088(17) 0.1830(18) 1.0075(13) 0.092(6) Uani 1 1 d D U . . .
O1 O 0.3473(8) 0.0982(8) 0.4496(6) 0.035(2) Uani 1 1 d . . . . .
O2 O 0.3646(10) 0.3140(10) 0.5203(7) 0.048(3) Uani 1 1 d . . . . .
O3 O 0.2196(8) -0.0102(9) 0.2736(6) 0.037(2) Uani 1 1 d . . . . .
O4 O 0.0747(9) 0.1375(9) 0.3177(6) 0.040(2) Uani 1 1 d . . . . .
O5 O 0.5245(8) 0.1983(8) 0.3643(7) 0.039(2) Uani 1 1 d . . . . .
O6 O 0.3376(8) 0.3114(10) 0.3498(8) 0.047(3) Uani 1 1 d . . . . .
O7 O -0.1451(8) -0.3905(8) -0.0558(5) 0.0308(19) Uani 1 1 d . . . . .
O8 O 0.0651(8) -0.3647(10) 0.0099(7) 0.044(2) Uani 1 1 d . . . . .
O9 O 0.3664(10) 0.7886(11) 0.3376(10) 0.068(4) Uani 1 1 d . . . . .
O10 O 0.5635(10) 0.8930(9) 0.3706(7) 0.046(3) Uani 1 1 d . . . . .
O11 O 0.7127(11) 0.4809(8) 0.7788(6) 0.045(2) Uani 1 1 d . . . . .
O12 O 0.8640(8) 0.3385(8) 0.8127(7) 0.042(2) Uani 1 1 d . . . . .
O13 O 0.9319(8) 0.7949(8) 0.8629(6) 0.037(2) Uani 1 1 d . . . . .
O14 O 1.0426(11) 0.6060(8) 0.8355(7) 0.047(3) Uani 1 1 d . . . . .
O15 O 1.5339(13) 0.6413(11) 0.8633(11) 0.084(5) Uani 1 1 d . U . . .
O16 O 1.6339(10) 0.8286(12) 0.8724(8) 0.054(3) Uani 1 1 d . . . . .
O17 O 0.0796(12) 0.2336(13) 0.4832(8) 0.062(3) Uani 1 1 d D U . . .
O18 O 1.0025(11) 0.3565(11) 0.9749(7) 0.050(2) Uani 1 1 d D U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O4 Co1 O6 99.2(5) . . ?
O4 Co1 N4 95.1(4) . 1_455 ?
O6 Co1 N4 90.4(5) . 1_455 ?
O4 Co1 O17 85.9(5) . . ?
O6 Co1 O17 171.5(5) . . ?
N4 Co1 O17 82.3(5) 1_455 . ?
O4 Co1 O2 158.3(4) . . ?
O6 Co1 O2 90.2(5) . . ?
N4 Co1 O2 104.4(5) 1_455 . ?
O17 Co1 O2 87.4(5) . . ?
O4 Co1 O1 99.6(3) . . ?
O6 Co1 O1 92.8(3) . . ?
N4 Co1 O1 164.2(5) 1_455 . ?
O17 Co1 O1 93.1(4) . . ?
O2 Co1 O1 60.2(3) . . ?
O3 Co2 O5 121.0(4) . . ?
O3 Co2 O10 137.0(4) . 1_545 ?
O5 Co2 O10 100.2(4) . 1_545 ?
O3 Co2 O1 90.3(3) . . ?
O5 Co2 O1 87.9(3) . . ?
O10 Co2 O1 104.1(4) 1_545 . ?
O3 Co2 N2 83.6(4) . 1_655 ?
O5 Co2 N2 83.1(4) . 1_655 ?
O10 Co2 N2 89.9(4) 1_545 1_655 ?
O1 Co2 N2 164.6(4) . 1_655 ?
O3 Co2 O9 82.2(4) . 1_545 ?
O5 Co2 O9 156.8(4) . 1_545 ?
O10 Co2 O9 57.1(4) 1_545 1_545 ?
O1 Co2 O9 93.1(4) . 1_545 ?
N2 Co2 O9 100.1(5) 1_655 1_545 ?
O11 Co3 O13 129.3(4) . . ?
O11 Co3 O16 130.3(5) . 1_455 ?
O13 Co3 O16 97.8(4) . 1_455 ?
O11 Co3 O7 88.3(3) . 1_666 ?
O13 Co3 O7 87.2(4) . 1_666 ?
O16 Co3 O7 112.2(4) 1_455 1_666 ?
O11 Co3 N1 84.9(4) . 1_565 ?
O13 Co3 N1 83.6(4) . 1_565 ?
O16 Co3 N1 85.4(4) 1_455 1_565 ?
O7 Co3 N1 161.2(4) 1_666 1_565 ?
O12 Co4 O14 103.2(5) . . ?
O12 Co4 O18 88.3(5) . . ?
O14 Co4 O18 167.4(5) . . ?
O12 Co4 N3 89.4(4) . 1_545 ?
O14 Co4 N3 87.2(4) . 1_545 ?
O18 Co4 N3 87.8(4) . 1_545 ?
O12 Co4 O8 152.4(4) . 1_666 ?
O14 Co4 O8 88.6(4) . 1_666 ?
O18 Co4 O8 83.3(4) . 1_666 ?
N3 Co4 O8 116.3(4) 1_545 1_666 ?
O12 Co4 O7 95.5(3) . 1_666 ?
O14 Co4 O7 89.5(4) . 1_666 ?
O18 Co4 O7 94.6(4) . 1_666 ?
N3 Co4 O7 174.6(4) 1_545 1_666 ?
O8 Co4 O7 59.3(3) 1_666 1_666 ?
N1 C1 C2 121.3(12) . . ?
N1 C1 H1 119.4 . . ?
C2 C1 H1 119.4 . . ?
C1 C2 C3 118.0(14) . . ?
C1 C2 H2 121.0 . . ?
C3 C2 H2 121.0 . . ?
C5 C3 C2 121.9(14) . . ?
C5 C3 H3 119.1 . . ?
C2 C3 H3 119.1 . . ?
N1 C4 C5 123.5(12) . . ?
N1 C4 H4 118.2 . . ?
C5 C4 H4 118.2 . . ?
C3 C5 C4 117.7(11) . . ?
C3 C5 C6 124.1(12) . . ?
C4 C5 C6 118.2(12) . . ?
C7 C6 C10 120.9(10) . . ?
C7 C6 C5 120.8(12) . . ?
C10 C6 C5 118.3(11) . . ?
C6 C7 C8 121.5(12) . . ?
C6 C7 H7 119.2 . . ?
C8 C7 H7 119.2 . . ?
C9 C8 C7 118.3(11) . . ?
C9 C8 C27 121.4(9) . . ?
C7 C8 C27 120.3(10) . . ?
C8 C9 C11 121.2(10) . . ?
C8 C9 H9 119.4 . . ?
C11 C9 H9 119.4 . . ?
C6 C10 C11 119.1(12) . . ?
C6 C10 H10 120.5 . . ?
C11 C10 H10 120.5 . . ?
C9 C11 C10 118.9(11) . . ?
C9 C11 C13 119.7(10) . . ?
C10 C11 C13 121.4(12) . . ?
O2 C13 O1 122.2(12) . . ?
O2 C13 C11 118.6(12) . . ?
O1 C13 C11 119.0(10) . . ?
N2 C14 C15 122.2(12) . . ?
N2 C14 H14 118.9 . . ?
C15 C14 H14 118.9 . . ?
C16 C15 C14 116.0(13) . . ?
C16 C15 H15 122.0 . . ?
C14 C15 H15 122.0 . . ?
C18 C16 C15 121.5(14) . . ?
C18 C16 H16 119.3 . . ?
C15 C16 H16 119.3 . . ?
N2 C17 C18 121.3(13) . . ?
N2 C17 H17 119.3 . . ?
C18 C17 H17 119.3 . . ?
C16 C18 C17 117.2(11) . . ?
C16 C18 C19 123.3(13) . . ?
C17 C18 C19 119.2(12) . . ?
C20 C19 C21 119.7(10) . . ?
C20 C19 C18 121.0(11) . . ?
C21 C19 C18 119.3(11) . . ?
C19 C20 C22 117.4(11) . . ?
C19 C20 H20 121.3 . . ?
C22 C20 H20 121.3 . . ?
C23 C21 C19 121.4(11) . . ?
C23 C21 H21 119.3 . . ?
C19 C21 H21 119.3 . . ?
C20 C22 C24 122.2(11) . . ?
C20 C22 C25 118.3(10) . . ?
C24 C22 C25 119.3(9) . . ?
C21 C23 C24 120.0(11) . . ?
C21 C23 C26 119.8(11) . . ?
C24 C23 C26 119.9(10) . . ?
C23 C24 C22 118.9(10) . . ?
C23 C24 H24 120.6 . . ?
C22 C24 H24 120.6 . . ?
O8 C25 O7 119.2(11) . . ?
O8 C25 C22 120.5(11) . . ?
O7 C25 C22 120.4(9) . . ?
O3 C26 O4 125.3(11) . . ?
O3 C26 C23 118.0(11) . . ?
O4 C26 C23 116.2(10) . . ?
O11 C27 O12 127.2(12) . . ?
O11 C27 C8 116.1(10) . . ?
O12 C27 C8 116.7(9) . . ?
C29 C28 N3 123.1(14) . . ?
C29 C28 H28 118.4 . . ?
N3 C28 H28 118.4 . . ?
C28 C29 C31 117.0(14) . . ?
C28 C29 H29 121.5 . . ?
C31 C29 H29 121.5 . . ?
N3 C30 C32 127.7(11) . . ?
N3 C30 H30 116.1 . . ?
C32 C30 H30 116.1 . . ?
C32 C31 C29 121.9(13) . . ?
C32 C31 H31 119.1 . . ?
C29 C31 H31 119.1 . . ?
C31 C32 C30 115.1(12) . . ?
C31 C32 C33 125.9(12) . . ?
C30 C32 C33 118.8(12) . . ?
C35 C33 C34 116.7(12) . . ?
C35 C33 C32 121.9(12) . . ?
C34 C33 C32 121.1(11) . . ?
C36 C34 C33 124.8(10) . . ?
C36 C34 H34 117.6 . . ?
C33 C34 H34 117.6 . . ?
C33 C35 C37 122.8(12) . . ?
C33 C35 H35 118.6 . . ?
C37 C35 H35 118.6 . . ?
C34 C36 C38 113.6(11) . . ?
C34 C36 C40 125.1(11) . . ?
C38 C36 C40 121.3(11) . . ?
C38 C37 C35 118.9(11) . . ?
C38 C37 C39 121.8(12) . . ?
C35 C37 C39 119.3(11) . . ?
C37 C38 C36 123.1(11) . . ?
C37 C38 H38 118.4 . . ?
C36 C38 H38 118.4 . . ?
O15 C39 O16 121.9(14) . . ?
O15 C39 C37 117.2(14) . . ?
O16 C39 C37 120.6(13) . . ?
O14 C40 O13 120.5(11) . . ?
O14 C40 C36 119.7(10) . . ?
O13 C40 C36 119.5(10) . . ?
C43 C41 C45 118.3(15) . . ?
C43 C41 H41 120.9 . . ?
C45 C41 H41 120.9 . . ?
C43 C42 N4 124.2(16) . . ?
C43 C42 H42 117.9 . . ?
N4 C42 H42 117.9 . . ?
C42 C43 C41 119.3(16) . . ?
C42 C43 H43 120.3 . . ?
C41 C43 H43 120.3 . . ?
N4 C44 C45 124.5(13) . . ?
N4 C44 H44 117.8 . . ?
C45 C44 H44 117.8 . . ?
C44 C45 C41 116.1(14) . . ?
C44 C45 C46 122.6(13) . . ?
C41 C45 C46 121.1(13) . . ?
C48 C46 C47 118.0(11) . . ?
C48 C46 C45 121.2(11) . . ?
C47 C46 C45 120.5(11) . . ?
C50 C47 C46 122.7(12) . . ?
C50 C47 H47 118.7 . . ?
C46 C47 H47 118.7 . . ?
C46 C48 C49 120.9(10) . . ?
C46 C48 H48 119.5 . . ?
C49 C48 H48 119.5 . . ?
C51 C49 C48 118.8(10) . . ?
C51 C49 C53 121.5(10) . . ?
C48 C49 C53 119.7(10) . . ?
C47 C50 C51 119.2(10) . . ?
C47 C50 C52 120.4(11) . . ?
C51 C50 C52 120.3(11) . . ?
C49 C51 C50 120.1(11) . . ?
C49 C51 H51 119.9 . . ?
C50 C51 H51 119.9 . . ?
O10 C52 O9 122.7(12) . . ?
O10 C52 C50 118.7(12) . . ?
O9 C52 C50 118.5(13) . . ?
O5 C53 O6 125.2(11) . . ?
O5 C53 C49 118.9(10) . . ?
O6 C53 C49 115.9(9) . . ?
O17 C54 N5 122.8(17) . . ?
O17 C54 H54 118.6 . . ?
N5 C54 H54 118.6 . . ?
N5 C58 H58A 109.5 . . ?
N5 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
N5 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
N5 C59 H59A 109.5 . . ?
N5 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
N5 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
O18 C60 N6 121.8(19) . . ?
O18 C60 H60 119.1 . . ?
N6 C60 H60 119.1 . . ?
N6 C61 H61A 109.5 . . ?
N6 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
N6 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
N6 C62 H62A 109.5 . . ?
N6 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
N6 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C4 N1 C1 117.5(12) . . ?
C4 N1 Co3 119.8(9) . 1_545 ?
C1 N1 Co3 122.5(8) . 1_545 ?
C14 N2 C17 121.0(13) . . ?
C14 N2 Co2 122.0(9) . 1_455 ?
C17 N2 Co2 117.0(10) . 1_455 ?
C30 N3 C28 114.4(11) . . ?
C30 N3 Co4 123.0(8) . 1_565 ?
C28 N3 Co4 120.9(9) . 1_565 ?
C42 N4 C44 117.4(13) . . ?
C42 N4 Co1 120.2(10) . 1_655 ?
C44 N4 Co1 122.5(9) . 1_655 ?
C54 N5 C59 119.9(15) . . ?
C54 N5 C58 112.3(14) . . ?
C59 N5 C58 126.3(16) . . ?
C60 N6 C61 114.1(15) . . ?
C60 N6 C62 119.4(17) . . ?
C61 N6 C62 122.2(17) . . ?
C13 O1 Co2 130.3(7) . . ?
C13 O1 Co1 83.9(7) . . ?
Co2 O1 Co1 99.9(4) . . ?
C13 O2 Co1 93.6(9) . . ?
C26 O3 Co2 146.0(9) . . ?
C26 O4 Co1 122.4(8) . . ?
C53 O5 Co2 118.3(8) . . ?
C53 O6 Co1 131.7(9) . . ?
C25 O7 Co3 129.7(8) . 1_444 ?
C25 O7 Co4 89.2(6) . 1_444 ?
Co3 O7 Co4 103.1(4) 1_444 1_444 ?
C25 O8 Co4 92.2(8) . 1_444 ?
C52 O9 Co2 81.9(8) . 1_565 ?
C52 O10 Co2 97.5(9) . 1_565 ?
C27 O11 Co3 141.9(9) . . ?
C27 O12 Co4 124.6(7) . . ?
C40 O13 Co3 118.2(8) . . ?
C40 O14 Co4 130.3(9) . . ?
C39 O16 Co3 100.4(10) . 1_655 ?
C54 O17 Co1 133.2(12) . . ?
C60 O18 Co4 121.9(13) . . ?
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 O4 2.007(9) . ?
Co1 O6 2.042(9) . ?
Co1 N4 2.104(12) 1_455 ?
Co1 O17 2.106(11) . ?
Co1 O2 2.112(11) . ?
Co1 O1 2.314(9) . ?
Co2 O3 2.007(9) . ?
Co2 O5 2.090(8) . ?
Co2 O10 2.106(8) 1_545 ?
Co2 O1 2.170(10) . ?
Co2 N2 2.221(12) 1_655 ?
Co2 O9 2.390(12) 1_545 ?
Co3 O11 2.006(9) . ?
Co3 O13 2.065(8) . ?
Co3 O16 2.092(11) 1_455 ?
Co3 O7 2.124(9) 1_666 ?
Co3 N1 2.171(12) 1_565 ?
Co4 O12 2.009(9) . ?
Co4 O14 2.055(10) . ?
Co4 O18 2.061(11) . ?
Co4 N3 2.160(10) 1_545 ?
Co4 O8 2.177(10) 1_666 ?
Co4 O7 2.225(8) 1_666 ?
C1 N1 1.378(18) . ?
C1 C2 1.41(2) . ?
C1 H1 0.9300 . ?
C2 C3 1.402(19) . ?
C2 H2 0.9300 . ?
C3 C5 1.35(2) . ?
C3 H3 0.9300 . ?
C4 N1 1.367(14) . ?
C4 C5 1.402(19) . ?
C4 H4 0.9300 . ?
C5 C6 1.505(15) . ?
C6 C7 1.316(18) . ?
C6 C10 1.394(19) . ?
C7 C8 1.424(14) . ?
C7 H7 0.9300 . ?
C8 C9 1.350(18) . ?
C8 C27 1.521(17) . ?
C9 C11 1.400(18) . ?
C9 H9 0.9300 . ?
C10 C11 1.399(14) . ?
C10 H10 0.9300 . ?
C11 C13 1.506(18) . ?
C13 O2 1.258(14) . ?
C13 O1 1.286(16) . ?
C14 N2 1.291(19) . ?
C14 C15 1.45(2) . ?
C14 H14 0.9300 . ?
C15 C16 1.370(18) . ?
C15 H15 0.9300 . ?
C16 C18 1.34(2) . ?
C16 H16 0.9300 . ?
C17 N2 1.288(15) . ?
C17 C18 1.46(2) . ?
C17 H17 0.9300 . ?
C18 C19 1.481(15) . ?
C19 C20 1.416(17) . ?
C19 C21 1.422(18) . ?
C20 C22 1.415(14) . ?
C20 H20 0.9300 . ?
C21 C23 1.367(14) . ?
C21 H21 0.9300 . ?
C22 C24 1.401(17) . ?
C22 C25 1.493(15) . ?
C23 C24 1.408(16) . ?
C23 C26 1.490(17) . ?
C24 H24 0.9300 . ?
C25 O8 1.250(13) . ?
C25 O7 1.277(15) . ?
C26 O3 1.239(13) . ?
C26 O4 1.308(15) . ?
C27 O11 1.249(13) . ?
C27 O12 1.260(15) . ?
C28 C29 1.42(2) . ?
C28 N3 1.39(2) . ?
C28 H28 0.9300 . ?
C29 C31 1.40(2) . ?
C29 H29 0.9300 . ?
C30 N3 1.318(15) . ?
C30 C32 1.417(17) . ?
C30 H30 0.9300 . ?
C31 C32 1.37(2) . ?
C31 H31 0.9300 . ?
C32 C33 1.468(18) . ?
C33 C35 1.346(17) . ?
C33 C34 1.432(18) . ?
C34 C36 1.348(16) . ?
C34 H34 0.9300 . ?
C35 C37 1.391(17) . ?
C35 H35 0.9300 . ?
C36 C38 1.474(15) . ?
C36 C40 1.404(17) . ?
C37 C38 1.331(19) . ?
C37 C39 1.539(18) . ?
C38 H38 0.9300 . ?
C39 O15 1.240(18) . ?
C39 O16 1.201(18) . ?
C40 O14 1.293(14) . ?
C40 O13 1.322(13) . ?
C41 C43 1.45(2) . ?
C41 C45 1.40(2) . ?
C41 H41 0.9300 . ?
C42 C43 1.28(2) . ?
C42 N4 1.37(2) . ?
C42 H42 0.9300 . ?
C43 H43 0.9300 . ?
C44 N4 1.329(16) . ?
C44 C45 1.382(19) . ?
C44 H44 0.9300 . ?
C45 C46 1.486(18) . ?
C46 C48 1.402(18) . ?
C46 C47 1.423(16) . ?
C47 C50 1.339(16) . ?
C47 H47 0.9300 . ?
C48 C49 1.416(15) . ?
C48 H48 0.9300 . ?
C49 C51 1.402(15) . ?
C49 C53 1.506(16) . ?
C50 C51 1.438(17) . ?
C50 C52 1.519(16) . ?
C51 H51 0.9300 . ?
C52 O10 1.185(18) . ?
C52 O9 1.280(17) . ?
C53 O5 1.268(14) . ?
C53 O6 1.281(14) . ?
C54 O17 1.184(17) . ?
C54 N5 1.444(17) . ?
C54 H54 0.9300 . ?
C58 N5 1.436(18) . ?
C58 H58A 0.9600 . ?
C58 H58B 0.9600 . ?
C58 H58C 0.9600 . ?
C59 N5 1.388(17) . ?
C59 H59A 0.9600 . ?
C59 H59B 0.9600 . ?
C59 H59C 0.9600 . ?
C60 O18 1.185(18) . ?
C60 N6 1.436(18) . ?
C60 H60 0.9300 . ?
C61 N6 1.463(18) . ?
C61 H61A 0.9600 . ?
C61 H61B 0.9600 . ?
C61 H61C 0.9600 . ?
C62 N6 1.387(18) . ?
C62 H62A 0.9600 . ?
C62 H62B 0.9600 . ?
C62 H62C 0.9600 . ?
N1 Co3 2.171(12) 1_545 ?
N2 Co2 2.221(12) 1_455 ?
N3 Co4 2.160(10) 1_565 ?
N4 Co1 2.104(12) 1_655 ?
O7 Co3 2.124(9) 1_444 ?
O7 Co4 2.225(8) 1_444 ?
O8 Co4 2.177(10) 1_444 ?
O9 Co2 2.390(12) 1_565 ?
O10 Co2 2.106(8) 1_565 ?
O16 Co3 2.092(11) 1_655 ?
