#------------------------------------------------------------------------------
#$Date: 2022-05-12 01:36:00 +0300 (Thu, 12 May 2022) $
#$Revision: 275348 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/49/7244914.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_7244914
loop_
_publ_author_name
'Huang, Xia-Lu'
'Chen, Yi-Qing'
'Wen, Ge-Hua'
'Bao, Song-Song'
'Zheng, Li-Min'
_publ_section_title
;
 Hydrated metal ions as weak Brønsted acids show promoting effects on
 proton conduction
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D2CE00430E
_journal_year                    2022
_chemical_formula_moiety
'C18 H50 Co4 N6 O24 P6, 9(H2O), H O0.50, H O0.50'
_chemical_formula_sum            'C18 H70 Co4 N6 O34 P6'
_chemical_formula_weight         1336.34
_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
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-03-15 deposited with the CCDC.	2022-04-26 downloaded from the CCDC.
;
_cell_angle_alpha                103.49(5)
_cell_angle_beta                 108.36(5)
_cell_angle_gamma                103.32(6)
_cell_formula_units_Z            2
_cell_length_a                   12.790(16)
_cell_length_b                   14.685(18)
_cell_length_c                   15.514(19)
_cell_measurement_reflns_used    5470
_cell_measurement_temperature    190(2)
_cell_measurement_theta_max      27.442
_cell_measurement_theta_min      2.684
_cell_volume                     2539(6)
_computing_cell_refinement       'APEX 3'
_computing_data_collection       'APEX 3'
_computing_data_reduction        "'APEX 3"
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      190(2)
_diffrn_detector_area_resol_mean 4K
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker D8 with TXS'
_diffrn_measurement_method       CCD
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0411
_diffrn_reflns_av_unetI/netI     0.0691
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            16277
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         2.293
_exptl_absorpt_coefficient_mu    1.573
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5906
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.748
_exptl_crystal_description       needle-like
_exptl_crystal_F_000             1380
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.040
_refine_diff_density_max         3.076
_refine_diff_density_min         -0.994
_refine_diff_density_rms         0.188
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     622
_refine_ls_number_reflns         8826
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0956
_refine_ls_R_factor_gt           0.0739
_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)+(0.1081P)²+18.1884P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1942
_refine_ls_wR_factor_ref         0.2099
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6573
_reflns_number_total             8826
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2ce00430e2.cif
_cod_data_source_block           1-5(H2O)
_cod_database_code               7244914
_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_min   0.744
_shelx_estimated_absorpt_t_max   0.940
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 0.70077(8) 0.31926(7) 1.06019(7) 0.0115(2) Uani 1 1 d . . . . .
Co2 Co 0.65359(8) 0.57449(7) 0.81309(7) 0.0123(2) Uani 1 1 d . . . . .
Co3 Co 0.72185(8) 0.35585(7) 0.57280(7) 0.0124(2) Uani 1 1 d . . . . .
Co4 Co 0.63145(8) 0.54174(7) 0.28874(7) 0.0128(2) Uani 1 1 d . . . . .
P1 P 0.73968(15) 0.50007(13) 1.00029(13) 0.0121(4) Uani 1 1 d . . . . .
P2 P 0.51420(15) 0.30005(13) 1.13713(13) 0.0124(4) Uani 1 1 d . . . . .
P3 P 0.91983(16) 0.32315(14) 1.20411(13) 0.0150(4) Uani 1 1 d . . . . .
P4 P 0.53606(15) 0.34824(14) 0.64825(13) 0.0127(4) Uani 1 1 d . . . . .
P5 P 0.76895(15) 0.53374(14) 0.51122(13) 0.0146(4) Uani 1 1 d . . . . .
P6 P 0.93459(16) 0.34531(14) 0.71298(14) 0.0160(4) Uani 1 1 d . . . . .
C1 C 0.6449(6) 0.2659(6) 0.8615(5) 0.0195(16) Uani 1 1 d . . . . .
H1A H 0.637872 0.195829 0.833366 0.023 Uiso 1 1 calc R U . . .
H1B H 0.653820 0.300201 0.815042 0.023 Uiso 1 1 calc R U . . .
C2 C 0.5352(6) 0.2702(6) 0.8780(5) 0.0182(15) Uani 1 1 d . . . . .
H2A H 0.528380 0.336913 0.883608 0.022 Uiso 1 1 calc R U . . .
H2B H 0.465756 0.220980 0.822890 0.022 Uiso 1 1 calc R U . . .
C3 C 0.5177(7) 0.1384(5) 0.9511(6) 0.0199(16) Uani 1 1 d . . . . .
H3A H 0.520912 0.106781 0.888653 0.024 Uiso 1 1 calc R U . . .
H3B H 0.438421 0.107770 0.947829 0.024 Uiso 1 1 calc R U . . .
C4 C 0.6073(6) 0.1202(5) 1.0315(5) 0.0183(15) Uani 1 1 d . . . . .
H4A H 0.586029 0.128167 1.088272 0.022 Uiso 1 1 calc R U . . .
H4B H 0.608906 0.051782 1.009403 0.022 Uiso 1 1 calc R U . . .
C5 C 0.7732(7) 0.1629(5) 0.9826(5) 0.0186(16) Uani 1 1 d . . . . .
H5A H 0.832044 0.131486 1.006537 0.022 Uiso 1 1 calc R U . . .
H5B H 0.710001 0.113852 0.922820 0.022 Uiso 1 1 calc R U . . .
C6 C 0.8284(7) 0.2518(6) 0.9616(6) 0.0218(17) Uani 1 1 d . . . . .
H6A H 0.906124 0.290223 1.013488 0.026 Uiso 1 1 calc R U . . .
H6B H 0.838716 0.230877 0.900178 0.026 Uiso 1 1 calc R U . . .
C7 C 0.8157(6) 0.4168(5) 0.9650(5) 0.0165(15) Uani 1 1 d . . . . .
H7A H 0.821082 0.418595 0.903096 0.020 Uiso 1 1 calc R U . . .
H7B H 0.895891 0.438423 1.014277 0.020 Uiso 1 1 calc R U . . .
C8 C 0.4619(6) 0.2860(5) 1.0092(5) 0.0150(15) Uani 1 1 d . . . . .
H8A H 0.381286 0.238748 0.975277 0.018 Uiso 1 1 calc R U . . .
H8B H 0.461599 0.350692 1.000654 0.018 Uiso 1 1 calc R U . . .
C9 C 0.8051(6) 0.2039(5) 1.1560(5) 0.0162(15) Uani 1 1 d . . . . .
H9A H 0.839372 0.149909 1.152189 0.019 Uiso 1 1 calc R U . . .
H9B H 0.762098 0.199915 1.198796 0.019 Uiso 1 1 calc R U . . .
C10 C 0.5578(6) 0.3138(6) 0.3903(5) 0.0181(15) Uani 1 1 d . . . . .
H10A H 0.557302 0.382426 0.397089 0.022 Uiso 1 1 calc R U . . .
H10B H 0.486275 0.267603 0.335095 0.022 Uiso 1 1 calc R U . . .
C11 C 0.6657(6) 0.3015(6) 0.3735(5) 0.0215(17) Uani 1 1 d . . . . .
H11A H 0.653371 0.230162 0.345587 0.026 Uiso 1 1 calc R U . . .
H11B H 0.678513 0.334502 0.327114 0.026 Uiso 1 1 calc R U . . .
C12 C 0.8420(7) 0.2783(6) 0.4724(6) 0.0209(16) Uani 1 1 d . . . . .
H12A H 0.920511 0.313515 0.524146 0.025 Uiso 1 1 calc R U . . .
H12B H 0.851208 0.255493 0.410727 0.025 Uiso 1 1 calc R U . . .
C13 C 0.7802(7) 0.1909(6) 0.4931(6) 0.0210(16) Uani 1 1 d . . . . .
H13A H 0.835159 0.156128 0.516622 0.025 Uiso 1 1 calc R U . . .
H13B H 0.715412 0.143788 0.433121 0.025 Uiso 1 1 calc R U . . .
C14 C 0.6113(6) 0.1589(5) 0.5410(5) 0.0188(16) Uani 1 1 d . . . . .
H14A H 0.589619 0.169910 0.597531 0.023 Uiso 1 1 calc R U . . .
H14B H 0.606399 0.088620 0.518487 0.023 Uiso 1 1 calc R U . . .
C15 C 0.5287(6) 0.1818(5) 0.4618(5) 0.0186(15) Uani 1 1 d . . . . .
H15A H 0.530724 0.148327 0.399404 0.022 Uiso 1 1 calc R U . . .
H15B H 0.448116 0.155879 0.458016 0.022 Uiso 1 1 calc R U . . .
C16 C 0.4868(6) 0.3373(5) 0.5213(5) 0.0143(14) Uani 1 1 d . . . . .
H16A H 0.403929 0.295017 0.486801 0.017 Uiso 1 1 calc R U . . .
H16B H 0.494185 0.403592 0.514327 0.017 Uiso 1 1 calc R U . . .
C17 C 0.8423(6) 0.4472(5) 0.4784(5) 0.0156(15) Uani 1 1 d . . . . .
H17A H 0.851158 0.448339 0.417514 0.019 Uiso 1 1 calc R U . . .
H17B H 0.920984 0.466360 0.529310 0.019 Uiso 1 1 calc R U . . .
C18 C 0.8116(6) 0.2316(6) 0.6655(6) 0.0207(16) Uani 1 1 d . . . . .
H18A H 0.839369 0.173702 0.660500 0.025 Uiso 1 1 calc R U . . .
H18B H 0.769267 0.231811 0.709064 0.025 Uiso 1 1 calc R U . . .
N1 N 0.7515(5) 0.3143(5) 0.9548(4) 0.0154(13) Uani 1 1 d . . . . .
N2 N 0.5412(5) 0.2482(4) 0.9684(4) 0.0139(12) Uani 1 1 d . . . . .
N3 N 0.7234(5) 0.1926(4) 1.0578(4) 0.0155(13) Uani 1 1 d . . . . .
N4 N 0.5615(5) 0.2919(5) 0.4801(4) 0.0165(13) Uani 1 1 d . . . . .
N5 N 0.7714(5) 0.3461(5) 0.4666(4) 0.0152(13) Uani 1 1 d . . . . .
N6 N 0.7322(5) 0.2248(4) 0.5682(4) 0.0156(13) Uani 1 1 d . . . . .
O1 O 0.6822(4) 0.4462(4) 1.0569(3) 0.0141(10) Uani 1 1 d . . . . .
O2 O 0.6457(4) 0.5057(4) 0.9143(3) 0.0151(10) Uani 1 1 d . . . . .
O3 O 0.8297(4) 0.6012(4) 1.0619(3) 0.0168(11) Uani 1 1 d . . . . .
O4 O 0.6454(4) 0.3197(4) 1.1617(3) 0.0134(10) Uani 1 1 d . . . . .
O5 O 0.4539(4) 0.2048(4) 1.1467(4) 0.0210(11) Uani 1 1 d . . . . .
O6 O 0.4974(4) 0.3905(3) 1.1955(3) 0.0131(10) Uani 1 1 d . . . . .
O7 O 0.8571(4) 0.3867(4) 1.1564(4) 0.0153(10) Uani 1 1 d . . . . .
O8 O 0.9477(4) 0.3572(4) 1.3134(4) 0.0216(12) Uani 1 1 d . . . . .
H8C H 1.014630 0.356584 1.343542 0.032 Uiso 1 1 calc R U . . .
O9 O 1.0225(4) 0.3133(4) 1.1811(4) 0.0212(11) Uani 1 1 d . . . . .
O10 O 0.5237(4) 0.4416(3) 0.7061(3) 0.0136(10) Uani 1 1 d . . . . .
O11 O 0.6652(4) 0.3590(4) 0.6740(3) 0.0143(10) Uani 1 1 d . . . . .
O12 O 0.4669(4) 0.2558(4) 0.6581(4) 0.0185(11) Uani 1 1 d . . . . .
O13 O 0.7152(4) 0.4871(4) 0.5733(3) 0.0155(10) Uani 1 1 d . . . . .
O14 O 0.6773(4) 0.5378(4) 0.4247(3) 0.0199(11) Uani 1 1 d . . . . .
O15 O 0.8628(4) 0.6338(4) 0.5707(4) 0.0203(11) Uani 1 1 d . . . . .
O16 O 0.8793(4) 0.4142(4) 0.6689(4) 0.0174(11) Uani 1 1 d . . . . .
O17 O 0.9663(4) 0.3785(4) 0.8234(4) 0.0205(11) Uani 1 1 d . . . . .
H17C H 1.035581 0.382062 0.852013 0.031 Uiso 1 1 calc R U . . .
O18 O 1.0346(4) 0.3281(4) 0.6890(4) 0.0227(12) Uani 1 1 d . . . . .
O1W O 0.7663(5) 0.7049(4) 0.9327(4) 0.0256(12) Uani 1 1 d . . . . .
H1WA H 0.801356 0.691341 0.986799 0.038 Uiso 1 1 d R U . . .
H1WB H 0.791176 0.766847 0.930776 0.038 Uiso 1 1 d R U . . .
O2W O 0.8041(4) 0.5388(4) 0.8175(4) 0.0174(11) Uani 1 1 d . . . . .
H2WA H 0.786929 0.486291 0.765620 0.026 Uiso 1 1 d R U . . .
H2WB H 0.859103 0.596033 0.828950 0.026 Uiso 1 1 d R U . . .
O3W O 0.6688(5) 0.6268(4) 0.7012(4) 0.0220(12) Uani 1 1 d . . . . .
H3WA H 0.708194 0.692017 0.719967 0.033 Uiso 1 1 d R U . . .
H3WB H 0.680984 0.582782 0.657503 0.033 Uiso 1 1 d R U . . .
O4W O 0.7189(5) 0.7001(4) 0.3344(4) 0.0227(12) Uani 1 1 d . . . . .
H4WA H 0.658506 0.713413 0.346269 0.034 Uiso 1 1 d R U . . .
H4WB H 0.735892 0.717131 0.287115 0.034 Uiso 1 1 d R U . . .
O5W O 0.7828(4) 0.5186(4) 0.2842(4) 0.0172(11) Uani 1 1 d . . . . .
H5WA H 0.771789 0.462421 0.238707 0.026 Uiso 1 1 d R U . . .
H5WB H 0.841821 0.573488 0.296889 0.026 Uiso 1 1 d R U . . .
O6W O 0.5898(4) 0.5575(4) 0.1514(4) 0.0164(11) Uani 1 1 d . . . . .
H6WA H 0.636390 0.527907 0.131266 0.025 Uiso 1 1 d R U . . .
H6WB H 0.512129 0.531219 0.117592 0.025 Uiso 1 1 d R U . . .
O7W O 0.9204(11) 0.7808(9) 0.5058(11) 0.146(6) Uani 1 1 d . . . . .
O8W O 0.4872(8) 0.0573(5) 0.2174(6) 0.060(2) Uani 1 1 d . . . . .
O9W O 0.2545(9) 0.0670(8) 0.0096(8) 0.106(4) Uani 1 1 d . . . . .
O10W O 0.1503(13) 0.1982(9) 0.2486(19) 0.232(12) Uani 1 1 d . . . . .
O11W O 0.2288(10) 0.0250(9) 0.3993(9) 0.109(4) Uani 1 1 d . . . . .
O12W O 0.3709(10) 0.0597(6) 0.5908(9) 0.097(4) Uani 1 1 d . . . . .
O13W O 0.1870(6) 0.2462(5) 0.7976(5) 0.0434(17) Uani 1 1 d . . . . .
O14W O 0.1809(12) 0.0627(8) 0.8189(10) 0.125(5) Uani 1 1 d . . . . .
O15W O 0.6892(9) 0.0203(7) 0.2805(7) 0.082(3) Uani 1 1 d . . . . .
O16W O 0.9411(16) 0.8388(13) 0.9215(15) 0.075(5) Uani 0.5 1 d . . P . .
O17W O 0.2884(14) 0.9620(9) 0.2473(9) 0.049(4) Uani 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'
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'
P P 0.1023 0.0942 '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 O7 88.9(2) . . ?
O4 Co1 N1 177.8(2) . . ?
O7 Co1 N1 93.1(2) . . ?
O4 Co1 N3 90.7(2) . . ?
O7 Co1 N3 89.7(2) . . ?
N1 Co1 N3 88.3(2) . . ?
O4 Co1 O1 92.7(2) . . ?
O7 Co1 O1 90.0(2) . . ?
N1 Co1 O1 88.3(2) . . ?
N3 Co1 O1 176.6(2) . . ?
O4 Co1 N2 88.3(2) . . ?
O7 Co1 N2 176.8(2) . . ?
N1 Co1 N2 89.7(3) . . ?
N3 Co1 N2 88.9(3) . . ?
O1 Co1 N2 91.5(2) . . ?
O2 Co2 O6 93.18(19) . 2_667 ?
O2 Co2 O2W 88.22(19) . . ?
O6 Co2 O2W 178.35(19) 2_667 . ?
O2 Co2 O3W 171.5(2) . . ?
O6 Co2 O3W 93.2(2) 2_667 . ?
O2W Co2 O3W 85.3(2) . . ?
O2 Co2 O1W 86.2(2) . . ?
O6 Co2 O1W 94.3(2) 2_667 . ?
O2W Co2 O1W 86.6(2) . . ?
O3W Co2 O1W 98.9(2) . . ?
O2 Co2 O10 87.5(2) . . ?
O6 Co2 O10 79.5(2) 2_667 . ?
O2W Co2 O10 99.7(2) . . ?
O3W Co2 O10 88.2(2) . . ?
O1W Co2 O10 170.9(2) . . ?
O11 Co3 N5 176.8(2) . . ?
O11 Co3 O16 89.1(2) . . ?
N5 Co3 O16 93.6(2) . . ?
O11 Co3 N4 88.5(2) . . ?
N5 Co3 N4 88.7(3) . . ?
O16 Co3 N4 176.7(2) . . ?
O11 Co3 N6 89.9(2) . . ?
N5 Co3 N6 88.4(3) . . ?
O16 Co3 N6 89.3(2) . . ?
N4 Co3 N6 88.3(3) . . ?
O11 Co3 O13 92.7(2) . . ?
N5 Co3 O13 89.0(2) . . ?
O16 Co3 O13 90.3(2) . . ?
N4 Co3 O13 92.1(3) . . ?
N6 Co3 O13 177.4(2) . . ?
O14 Co4 O5W 90.4(2) . . ?
O14 Co4 O10 88.4(2) . 2_666 ?
O5W Co4 O10 177.24(19) . 2_666 ?
O14 Co4 O6W 175.7(2) . . ?
O5W Co4 O6W 89.78(19) . . ?
O10 Co4 O6W 91.60(19) 2_666 . ?
O14 Co4 O4W 93.8(2) . . ?
O5W Co4 O4W 89.2(2) . . ?
O10 Co4 O4W 93.4(2) 2_666 . ?
O6W Co4 O4W 81.9(2) . . ?
O14 Co4 O6 104.8(2) . 1_554 ?
O5W Co4 O6 101.3(2) . 1_554 ?
O10 Co4 O6 76.66(19) 2_666 1_554 ?
O6W Co4 O6 79.4(2) . 1_554 ?
O4W Co4 O6 158.4(2) . 1_554 ?
O3 P1 O2 111.8(3) . . ?
O3 P1 O1 113.7(3) . . ?
O2 P1 O1 109.8(3) . . ?
O3 P1 C7 108.1(3) . . ?
O2 P1 C7 112.6(3) . . ?
O1 P1 C7 100.3(3) . . ?
O5 P2 O6 113.5(3) . . ?
O5 P2 O4 113.6(3) . . ?
O6 P2 O4 109.0(3) . . ?
O5 P2 C8 107.7(3) . . ?
O6 P2 C8 111.4(3) . . ?
O4 P2 C8 100.9(3) . . ?
O9 P3 O7 114.8(3) . . ?
O9 P3 O8 113.3(3) . . ?
O7 P3 O8 110.5(3) . . ?
O9 P3 C9 110.6(3) . . ?
O7 P3 C9 102.1(3) . . ?
O8 P3 C9 104.5(3) . . ?
O12 P4 O10 112.0(3) . . ?
O12 P4 O11 113.3(3) . . ?
O10 P4 O11 110.3(3) . . ?
O12 P4 C16 108.9(3) . . ?
O10 P4 C16 110.0(3) . . ?
O11 P4 C16 101.9(3) . . ?
O14 P5 O15 112.7(3) . . ?
O14 P5 O13 112.0(3) . . ?
O15 P5 O13 111.7(3) . . ?
O14 P5 C17 112.2(3) . . ?
O15 P5 C17 107.0(3) . . ?
O13 P5 C17 100.5(3) . . ?
O18 P6 O16 116.0(3) . . ?
O18 P6 O17 111.7(3) . . ?
O16 P6 O17 110.6(3) . . ?
O18 P6 C18 111.4(3) . . ?
O16 P6 C18 102.0(3) . . ?
O17 P6 C18 104.1(3) . . ?
N1 C1 C2 110.9(6) . . ?
N1 C1 H1A 109.4 . . ?
C2 C1 H1A 109.4 . . ?
N1 C1 H1B 109.4 . . ?
C2 C1 H1B 109.4 . . ?
H1A C1 H1B 108.0 . . ?
N2 C2 C1 109.1(6) . . ?
N2 C2 H2A 109.9 . . ?
C1 C2 H2A 109.9 . . ?
N2 C2 H2B 109.9 . . ?
C1 C2 H2B 109.9 . . ?
H2A C2 H2B 108.3 . . ?
N2 C3 C4 111.0(6) . . ?
N2 C3 H3A 109.4 . . ?
C4 C3 H3A 109.4 . . ?
N2 C3 H3B 109.4 . . ?
C4 C3 H3B 109.4 . . ?
H3A C3 H3B 108.0 . . ?
N3 C4 C3 108.6(6) . . ?
N3 C4 H4A 110.0 . . ?
C3 C4 H4A 110.0 . . ?
N3 C4 H4B 110.0 . . ?
C3 C4 H4B 110.0 . . ?
H4A C4 H4B 108.4 . . ?
C6 C5 N3 110.3(6) . . ?
C6 C5 H5A 109.6 . . ?
N3 C5 H5A 109.6 . . ?
C6 C5 H5B 109.6 . . ?
N3 C5 H5B 109.6 . . ?
H5A C5 H5B 108.1 . . ?
N1 C6 C5 108.6(6) . . ?
N1 C6 H6A 110.0 . . ?
C5 C6 H6A 110.0 . . ?
N1 C6 H6B 110.0 . . ?
C5 C6 H6B 110.0 . . ?
H6A C6 H6B 108.4 . . ?
N1 C7 P1 109.5(4) . . ?
N1 C7 H7A 109.8 . . ?
P1 C7 H7A 109.8 . . ?
N1 C7 H7B 109.8 . . ?
P1 C7 H7B 109.8 . . ?
H7A C7 H7B 108.2 . . ?
N2 C8 P2 108.5(5) . . ?
N2 C8 H8A 110.0 . . ?
P2 C8 H8A 110.0 . . ?
N2 C8 H8B 110.0 . . ?
P2 C8 H8B 110.0 . . ?
H8A C8 H8B 108.4 . . ?
N3 C9 P3 109.0(5) . . ?
N3 C9 H9A 109.9 . . ?
P3 C9 H9A 109.9 . . ?
N3 C9 H9B 109.9 . . ?
P3 C9 H9B 109.9 . . ?
H9A C9 H9B 108.3 . . ?
N4 C10 C11 107.9(6) . . ?
N4 C10 H10A 110.1 . . ?
C11 C10 H10A 110.1 . . ?
N4 C10 H10B 110.1 . . ?
C11 C10 H10B 110.1 . . ?
H10A C10 H10B 108.4 . . ?
N5 C11 C10 110.5(6) . . ?
N5 C11 H11A 109.5 . . ?
C10 C11 H11A 109.5 . . ?
N5 C11 H11B 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 108.1 . . ?
N5 C12 C13 108.5(6) . . ?
N5 C12 H12A 110.0 . . ?
C13 C12 H12A 110.0 . . ?
N5 C12 H12B 110.0 . . ?
C13 C12 H12B 110.0 . . ?
H12A C12 H12B 108.4 . . ?
C12 C13 N6 110.4(6) . . ?
C12 C13 H13A 109.6 . . ?
N6 C13 H13A 109.6 . . ?
C12 C13 H13B 109.6 . . ?
N6 C13 H13B 109.6 . . ?
H13A C13 H13B 108.1 . . ?
N6 C14 C15 109.0(6) . . ?
N6 C14 H14A 109.9 . . ?
C15 C14 H14A 109.9 . . ?
N6 C14 H14B 109.9 . . ?
C15 C14 H14B 109.9 . . ?
H14A C14 H14B 108.3 . . ?
N4 C15 C14 110.9(6) . . ?
N4 C15 H15A 109.5 . . ?
C14 C15 H15A 109.5 . . ?
N4 C15 H15B 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 108.0 . . ?
N4 C16 P4 107.8(5) . . ?
N4 C16 H16A 110.1 . . ?
P4 C16 H16A 110.1 . . ?
N4 C16 H16B 110.1 . . ?
P4 C16 H16B 110.1 . . ?
H16A C16 H16B 108.5 . . ?
N5 C17 P5 108.6(4) . . ?
N5 C17 H17A 110.0 . . ?
P5 C17 H17A 110.0 . . ?
N5 C17 H17B 110.0 . . ?
P5 C17 H17B 110.0 . . ?
H17A C17 H17B 108.3 . . ?
N6 C18 P6 108.5(5) . . ?
N6 C18 H18A 110.0 . . ?
P6 C18 H18A 110.0 . . ?
N6 C18 H18B 110.0 . . ?
P6 C18 H18B 110.0 . . ?
H18A C18 H18B 108.4 . . ?
C7 N1 C6 111.3(6) . . ?
C7 N1 C1 111.8(6) . . ?
C6 N1 C1 109.9(6) . . ?
C7 N1 Co1 108.7(4) . . ?
C6 N1 Co1 106.6(4) . . ?
C1 N1 Co1 108.3(4) . . ?
C2 N2 C8 112.2(5) . . ?
C2 N2 C3 110.0(6) . . ?
C8 N2 C3 112.1(5) . . ?
C2 N2 Co1 105.6(4) . . ?
C8 N2 Co1 108.0(4) . . ?
C3 N2 Co1 108.6(4) . . ?
C4 N3 C9 111.1(5) . . ?
C4 N3 C5 110.6(6) . . ?
C9 N3 C5 111.3(5) . . ?
C4 N3 Co1 106.8(4) . . ?
C9 N3 Co1 108.2(4) . . ?
C5 N3 Co1 108.7(4) . . ?
C10 N4 C16 110.8(5) . . ?
C10 N4 C15 110.5(6) . . ?
C16 N4 C15 112.6(5) . . ?
C10 N4 Co3 106.5(4) . . ?
C16 N4 Co3 107.3(4) . . ?
C15 N4 Co3 109.0(4) . . ?
C17 N5 C12 111.5(5) . . ?
C17 N5 C11 112.1(6) . . ?
C12 N5 C11 109.4(6) . . ?
C17 N5 Co3 108.0(4) . . ?
C12 N5 Co3 106.5(4) . . ?
C11 N5 Co3 109.2(4) . . ?
C14 N6 C18 111.7(5) . . ?
C14 N6 C13 111.1(6) . . ?
C18 N6 C13 110.7(5) . . ?
C14 N6 Co3 106.2(4) . . ?
C18 N6 Co3 108.5(5) . . ?
C13 N6 Co3 108.5(4) . . ?
P1 O1 Co1 117.9(3) . . ?
P1 O2 Co2 132.4(3) . . ?
P2 O4 Co1 118.2(3) . . ?
P2 O6 Co2 130.7(3) . 2_667 ?
P2 O6 Co4 128.8(3) . 1_556 ?
Co2 O6 Co4 98.9(2) 2_667 1_556 ?
P3 O7 Co1 117.0(3) . . ?
P3 O8 H8C 109.5 . . ?
P4 O10 Co4 125.6(3) . 2_666 ?
P4 O10 Co2 130.6(3) . . ?
Co4 O10 Co2 103.3(2) 2_666 . ?
P4 O11 Co3 117.1(3) . . ?
P5 O13 Co3 117.1(3) . . ?
P5 O14 Co4 147.6(3) . . ?
P6 O16 Co3 117.3(3) . . ?
P6 O17 H17C 109.5 . . ?
Co2 O1W H1WA 113.0 . . ?
Co2 O1W H1WB 126.5 . . ?
H1WA O1W H1WB 119.3 . . ?
Co2 O2W H2WA 110.1 . . ?
Co2 O2W H2WB 106.1 . . ?
H2WA O2W H2WB 119.4 . . ?
Co2 O3W H3WA 114.7 . . ?
Co2 O3W H3WB 111.7 . . ?
H3WA O3W H3WB 120.2 . . ?
Co4 O4W H4WA 91.8 . . ?
Co4 O4W H4WB 110.7 . . ?
H4WA O4W H4WB 118.5 . . ?
Co4 O5W H5WA 114.6 . . ?
Co4 O5W H5WB 115.6 . . ?
H5WA O5W H5WB 119.0 . . ?
Co4 O6W H6WA 99.3 . . ?
Co4 O6W H6WB 109.8 . . ?
H6WA O6W H6WB 118.4 . . ?
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 1.918(5) . ?
Co1 O7 1.930(6) . ?
Co1 N1 1.933(6) . ?
Co1 N3 1.941(6) . ?
Co1 O1 1.943(5) . ?
Co1 N2 1.944(7) . ?
Co2 O2 2.071(5) . ?
Co2 O6 2.083(5) 2_667 ?
Co2 O2W 2.094(5) . ?
Co2 O3W 2.099(5) . ?
Co2 O1W 2.139(6) . ?
Co2 O10 2.140(6) . ?
Co3 O11 1.921(5) . ?
Co3 N5 1.930(6) . ?
Co3 O16 1.932(6) . ?
Co3 N4 1.945(7) . ?
Co3 N6 1.946(6) . ?
Co3 O13 1.948(5) . ?
Co4 O14 2.022(5) . ?
Co4 O5W 2.060(5) . ?
Co4 O10 2.078(5) 2_666 ?
Co4 O6W 2.110(5) . ?
Co4 O4W 2.167(6) . ?
Co4 O6 2.270(6) 1_554 ?
P1 O3 1.516(6) . ?
P1 O2 1.523(5) . ?
P1 O1 1.549(5) . ?
P1 C7 1.820(7) . ?
P2 O5 1.498(6) . ?
P2 O6 1.524(5) . ?
P2 O4 1.539(5) . ?
P2 C8 1.828(8) . ?
P3 O9 1.494(5) . ?
P3 O7 1.535(5) . ?
P3 O8 1.548(6) . ?
P3 C9 1.815(8) . ?
P4 O12 1.509(5) . ?
P4 O10 1.525(5) . ?
P4 O11 1.532(5) . ?
P4 C16 1.824(7) . ?
P5 O14 1.503(5) . ?
P5 O15 1.520(6) . ?
P5 O13 1.542(5) . ?
P5 C17 1.817(7) . ?
P6 O18 1.497(5) . ?
P6 O16 1.530(5) . ?
P6 O17 1.555(6) . ?
P6 C18 1.814(8) . ?
C1 N1 1.513(9) . ?
C1 C2 1.516(10) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 N2 1.493(9) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 N2 1.512(9) . ?
C3 C4 1.530(10) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 N3 1.480(9) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.494(10) . ?
C5 N3 1.521(8) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 N1 1.489(9) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 N1 1.484(9) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 N2 1.495(8) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 N3 1.496(9) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 N4 1.491(9) . ?
C10 C11 1.524(10) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 N5 1.505(9) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 N5 1.489(9) . ?
C12 C13 1.503(10) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 N6 1.518(8) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 N6 1.488(9) . ?
C14 C15 1.508(11) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 N4 1.506(10) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 N4 1.498(8) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 N5 1.486(9) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 N6 1.495(10) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
O8 H8C 0.8400 . ?
O17 H17C 0.8400 . ?
O1W H1WA 0.9094 . ?
O1W H1WB 0.9028 . ?
O2W H2WA 0.9009 . ?
O2W H2WB 0.9004 . ?
O3W H3WA 0.9007 . ?
O3W H3WB 0.9005 . ?
O4W H4WA 0.9005 . ?
O4W H4WB 0.9000 . ?
O5W H5WA 0.9007 . ?
O5W H5WB 0.9002 . ?
O6W H6WA 0.9033 . ?
O6W H6WB 0.9005 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O8 H8C O15 0.84 1.66 2.474(8) 163.8 2_767 yes
O17 H17C O3 0.84 1.74 2.556(7) 164.7 2_767 yes
O1W H1WA O3 0.91 1.98 2.822(8) 153.5 . yes
O1W H1WB O16W 0.90 2.03 2.697(18) 129.5 . yes
O2W H2WA O11 0.90 1.99 2.773(8) 144.3 . yes
O2W H2WB O9 0.90 1.85 2.712(7) 161.0 2_767 yes
O3W H3WA O10W 0.90 1.96 2.785(13) 151.4 2_666 yes
O3W H3WB O13 0.90 1.91 2.811(7) 175.3 . yes
O4W H4WA O12 0.90 1.75 2.632(8) 165.8 2_666 yes
O4W H4WB O13W 0.90 1.97 2.852(8) 165.3 2_666 yes
O5W H5WA O7 0.90 2.20 2.973(7) 143.6 1_554 yes
O5W H5WB O18 0.90 1.79 2.688(8) 172.0 2_766 yes
O6W H6WA O1 0.90 1.79 2.662(7) 160.3 1_554 yes
O6W H6WB O2 0.90 1.83 2.703(8) 162.2 2_666 yes
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
N1 C1 C2 N2 -41.4(8) . . . . ?
N2 C3 C4 N3 -40.1(7) . . . . ?
N3 C5 C6 N1 -42.3(8) . . . . ?
O3 P1 C7 N1 148.7(5) . . . . ?
O2 P1 C7 N1 -87.3(5) . . . . ?
O1 P1 C7 N1 29.4(5) . . . . ?
O5 P2 C8 N2 -91.2(5) . . . . ?
O6 P2 C8 N2 143.6(4) . . . . ?
O4 P2 C8 N2 28.0(5) . . . . ?
O9 P3 C9 N3 -92.4(5) . . . . ?
O7 P3 C9 N3 30.2(5) . . . . ?
O8 P3 C9 N3 145.3(4) . . . . ?
N4 C10 C11 N5 -42.2(8) . . . . ?
N5 C12 C13 N6 -42.0(8) . . . . ?
N6 C14 C15 N4 -40.5(7) . . . . ?
O12 P4 C16 N4 -91.4(5) . . . . ?
O10 P4 C16 N4 145.5(4) . . . . ?
O11 P4 C16 N4 28.5(5) . . . . ?
O14 P5 C17 N5 -84.5(5) . . . . ?
O15 P5 C17 N5 151.3(5) . . . . ?
O13 P5 C17 N5 34.6(5) . . . . ?
O18 P6 C18 N6 -92.7(5) . . . . ?
O16 P6 C18 N6 31.7(5) . . . . ?
O17 P6 C18 N6 146.8(4) . . . . ?
P1 C7 N1 C6 -159.3(5) . . . . ?
P1 C7 N1 C1 77.4(6) . . . . ?
P1 C7 N1 Co1 -42.1(6) . . . . ?
C5 C6 N1 C7 162.0(6) . . . . ?
C5 C6 N1 C1 -73.6(7) . . . . ?
C5 C6 N1 Co1 43.5(7) . . . . ?
C2 C1 N1 C7 -99.8(7) . . . . ?
C2 C1 N1 C6 136.0(6) . . . . ?
C2 C1 N1 Co1 20.0(7) . . . . ?
C1 C2 N2 C8 159.1(6) . . . . ?
C1 C2 N2 C3 -75.3(7) . . . . ?
C1 C2 N2 Co1 41.7(6) . . . . ?
P2 C8 N2 C2 -158.2(5) . . . . ?
P2 C8 N2 C3 77.3(6) . . . . ?
P2 C8 N2 Co1 -42.3(5) . . . . ?
C4 C3 N2 C2 133.5(6) . . . . ?
C4 C3 N2 C8 -100.9(7) . . . . ?
C4 C3 N2 Co1 18.4(7) . . . . ?
C3 C4 N3 C9 159.7(6) . . . . ?
C3 C4 N3 C5 -76.2(7) . . . . ?
C3 C4 N3 Co1 41.9(6) . . . . ?
P3 C9 N3 C4 -157.1(5) . . . . ?
P3 C9 N3 C5 79.2(6) . . . . ?
P3 C9 N3 Co1 -40.2(5) . . . . ?
C6 C5 N3 C4 137.6(6) . . . . ?
C6 C5 N3 C9 -98.4(7) . . . . ?
C6 C5 N3 Co1 20.7(7) . . . . ?
C11 C10 N4 C16 158.9(6) . . . . ?
C11 C10 N4 C15 -75.6(7) . . . . ?
C11 C10 N4 Co3 42.6(7) . . . . ?
P4 C16 N4 C10 -159.2(5) . . . . ?
P4 C16 N4 C15 76.6(6) . . . . ?
P4 C16 N4 Co3 -43.4(5) . . . . ?
C14 C15 N4 C10 134.9(6) . . . . ?
C14 C15 N4 C16 -100.7(7) . . . . ?
C14 C15 N4 Co3 18.3(6) . . . . ?
P5 C17 N5 C12 -161.0(5) . . . . ?
P5 C17 N5 C11 75.9(6) . . . . ?
P5 C17 N5 Co3 -44.4(5) . . . . ?
C13 C12 N5 C17 161.4(6) . . . . ?
C13 C12 N5 C11 -74.0(7) . . . . ?
C13 C12 N5 Co3 43.9(7) . . . . ?
C10 C11 N5 C17 -98.6(7) . . . . ?
C10 C11 N5 C12 137.1(6) . . . . ?
C10 C11 N5 Co3 21.0(7) . . . . ?
C15 C14 N6 C18 160.7(6) . . . . ?
C15 C14 N6 C13 -75.2(7) . . . . ?
C15 C14 N6 Co3 42.6(6) . . . . ?
P6 C18 N6 C14 -157.5(5) . . . . ?
P6 C18 N6 C13 78.1(6) . . . . ?
P6 C18 N6 Co3 -40.8(5) . . . . ?
C12 C13 N6 C14 136.2(7) . . . . ?
C12 C13 N6 C18 -99.1(7) . . . . ?
C12 C13 N6 Co3 19.8(7) . . . . ?
O3 P1 O1 Co1 -119.4(3) . . . . ?
O2 P1 O1 Co1 114.5(3) . . . . ?
C7 P1 O1 Co1 -4.2(4) . . . . ?
O3 P1 O2 Co2 47.4(5) . . . . ?
O1 P1 O2 Co2 174.6(3) . . . . ?
C7 P1 O2 Co2 -74.6(5) . . . . ?
O5 P2 O4 Co1 113.6(3) . . . . ?
O6 P2 O4 Co1 -118.8(3) . . . . ?
C8 P2 O4 Co1 -1.4(4) . . . . ?
O5 P2 O6 Co2 -61.7(5) . . . 2_667 ?
O4 P2 O6 Co2 170.6(3) . . . 2_667 ?
C8 P2 O6 Co2 60.1(4) . . . 2_667 ?
O5 P2 O6 Co4 136.1(3) . . . 1_556 ?
O4 P2 O6 Co4 8.4(4) . . . 1_556 ?
C8 P2 O6 Co4 -102.1(4) . . . 1_556 ?
O9 P3 O7 Co1 112.9(3) . . . . ?
O8 P3 O7 Co1 -117.5(3) . . . . ?
C9 P3 O7 Co1 -6.8(4) . . . . ?
O12 P4 O10 Co4 -44.6(4) . . . 2_666 ?
O11 P4 O10 Co4 -171.7(3) . . . 2_666 ?
C16 P4 O10 Co4 76.7(4) . . . 2_666 ?
O12 P4 O10 Co2 125.5(4) . . . . ?
O11 P4 O10 Co2 -1.6(5) . . . . ?
C16 P4 O10 Co2 -113.2(4) . . . . ?
O12 P4 O11 Co3 116.2(3) . . . . ?
O10 P4 O11 Co3 -117.4(3) . . . . ?
C16 P4 O11 Co3 -0.6(4) . . . . ?
O14 P5 O13 Co3 109.3(4) . . . . ?
O15 P5 O13 Co3 -123.2(3) . . . . ?
C17 P5 O13 Co3 -10.0(4) . . . . ?
O15 P5 O14 Co4 78.7(7) . . . . ?
O13 P5 O14 Co4 -154.3(6) . . . . ?
C17 P5 O14 Co4 -42.2(7) . . . . ?
O18 P6 O16 Co3 112.6(4) . . . . ?
O17 P6 O16 Co3 -118.9(3) . . . . ?
C18 P6 O16 Co3 -8.7(4) . . . . ?
