#------------------------------------------------------------------------------
#$Date: 2016-01-09 12:20:35 +0200 (Sat, 09 Jan 2016) $
#$Revision: 173739 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/16/7221696.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_7221696
loop_
_publ_author_name
'Zheng, Tao'
'Cai, Zhong-Sheng'
'Nie, Wei-Xuan'
'Ren, Min'
'Bao, Song-Song'
'Zheng, Li-Min'
_publ_section_title
;
 Modulating the microporosity of cobalt phosphonates via positional
 isomerism of co-linkers
;
_journal_issue                   46
_journal_name_full               CrystEngComm
_journal_page_first              8926
_journal_paper_doi               10.1039/C5CE01087J
_journal_volume                  17
_journal_year                    2015
_chemical_formula_moiety         'C46 H40 Co5 N8 O22 P2, 8(H2 O)'
_chemical_formula_sum            'C46 H56 Co5 N8 O30 P2'
_chemical_formula_weight         1557.57
_chemical_name_systematic
;
 ?
;
_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   mixed
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2015-06-02 deposited with the CCDC.
2015-07-31 downloaded from the CCDC.
;
_cell_angle_alpha                95.282(3)
_cell_angle_beta                 105.188(2)
_cell_angle_gamma                91.394(2)
_cell_formula_units_Z            1
_cell_length_a                   9.2565(14)
_cell_length_b                   10.1736(15)
_cell_length_c                   15.405(2)
_cell_measurement_reflns_used    4763
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.612
_cell_measurement_theta_min      2.320
_cell_volume                     1392.3(3)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX CCD'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0266
_diffrn_reflns_av_unetI/netI     0.0422
_diffrn_reflns_laue_measured_fraction_full 0.995
_diffrn_reflns_laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            10308
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.997
_diffrn_reflns_theta_min         2.013
_exptl_absorpt_coefficient_mu    1.621
_exptl_absorpt_correction_T_max  0.878
_exptl_absorpt_correction_T_min  0.747
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker(2000)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.858
_exptl_crystal_description       lamellar
_exptl_crystal_F_000             793
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.457
_refine_diff_density_min         -0.607
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     422
_refine_ls_number_reflns         5435
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.0443
_refine_ls_R_factor_gt           0.0327
_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)+(0.0350P)²+1.6838P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0791
_refine_ls_wR_factor_ref         0.0829
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4513
_reflns_number_total             5435
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5ce01087j2.cif
_cod_data_source_block           mo_20110914G_0m
_cod_depositor_comments
'Adding full bibliography for 7221696--7221699.cif.'
_cod_original_cell_volume        1392.3(4)
_cod_database_code               7221696
_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   0.793
_shelx_estimated_absorpt_t_max   0.881
_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
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.5000 1.0000 1.0000 0.01133(12) Uani 1 2 d S . P . .
Co2 Co 0.66282(4) 0.91829(3) 1.19192(2) 0.01334(10) Uani 1 1 d . . . . .
Co3 Co 0.30074(4) 0.58265(3) 0.93341(2) 0.01421(10) Uani 1 1 d . . . . .
P1 P 0.61607(8) 0.71252(6) 1.00263(5) 0.01322(15) Uani 1 1 d . . . . .
O1 O 0.6712(2) 0.60442(17) 1.06220(13) 0.0189(4) Uani 1 1 d . . . . .
O2 O 0.5819(2) 0.83341(16) 1.05928(12) 0.0135(4) Uani 1 1 d . . . . .
O3 O 0.4857(2) 0.66650(17) 0.92107(13) 0.0157(4) Uani 1 1 d . . . . .
O4 O 0.5190(2) 0.94445(17) 0.86779(12) 0.0144(4) Uani 1 1 d . . . . .
O5 O 0.5934(2) 0.8730(2) 0.74726(13) 0.0230(4) Uani 1 1 d . . . . .
O6 O 1.1646(2) 0.98114(18) 0.83916(12) 0.0171(4) Uani 1 1 d . . . . .
O7 O 1.2923(2) 0.90533(17) 0.96776(13) 0.0168(4) Uani 1 1 d . . . . .
O8 O 1.2505(2) 0.65059(18) 1.04393(13) 0.0177(4) Uani 1 1 d . . . . .
O9 O 1.2171(2) 0.81805(18) 1.13852(13) 0.0195(4) Uani 1 1 d . . . . .
O1W O 0.6825(2) 1.03708(19) 1.31563(13) 0.0223(4) Uani 1 1 d . . . . .
H1A H 0.6757 0.9909 1.3578 0.033 Uiso 1 1 d R U . . .
H1B H 0.6037 1.0795 1.2985 0.033 Uiso 1 1 d R U . . .
O2W O 0.5018(2) 0.80374(18) 1.23048(13) 0.0198(4) Uani 1 1 d . . . . .
H2A H 0.5188 0.7223 1.2230 0.030 Uiso 1 1 d R U . . .
H2B H 0.4130 0.8171 1.2008 0.030 Uiso 1 1 d R U . . .
O3W O 1.0054(4) 0.0445(4) 0.4132(3) 0.0711(14) Uani 0.825(6) 1 d . . P A 1
H3WD H 0.9822 0.0836 0.4584 0.085 Uiso 0.825(6) 1 d R U P A 1
H3WB H 0.9272 0.0294 0.3694 0.107 Uiso 0.825(6) 1 d R U P A 1
O7W O 1.1439(19) 0.0611(16) 0.5182(11) 0.055(6) Uani 0.175(6) 1 d . . P A 2
H7WD H 1.0946 0.1066 0.5485 0.066 Uiso 0.175(6) 1 d R U P A 2
H7WC H 1.0727 0.0189 0.4780 0.083 Uiso 0.175(6) 1 d R U P A 2
O4W O 0.4146(2) 0.5311(2) 0.19225(14) 0.0268(5) Uani 1 1 d . . . . .
H4A H 0.3540 0.5682 0.1506 0.040 Uiso 1 1 d R U . . .
H4B H 0.4517 0.4664 0.1680 0.040 Uiso 1 1 d R U . . .
O5W O 0.5858(4) 0.8959(3) 0.4371(2) 0.0721(10) Uani 1 1 d . . . . .
H5A H 0.4988 0.9256 0.4212 0.108 Uiso 1 1 d R U . . .
H5B H 0.6144 0.8973 0.4943 0.108 Uiso 1 1 d R U . . .
O6W O 0.7088(4) 0.9718(3) 0.61597(19) 0.0616(8) Uani 1 1 d . . . . .
H6A H 0.6791 0.9368 0.6567 0.092 Uiso 1 1 d R U . . .
H6B H 0.7945 0.9449 0.6146 0.092 Uiso 1 1 d R U . . .
N1 N 0.1432(3) 0.6083(2) 0.82023(16) 0.0178(5) Uani 1 1 d . . . . .
N2 N -0.0698(3) 0.6177(2) 0.71642(16) 0.0203(5) Uani 1 1 d . . . . .
N3 N -0.0456(3) 0.2849(2) 0.68360(16) 0.0191(5) Uani 1 1 d . . . . .
N4 N 0.1735(3) 0.2028(2) 0.74147(16) 0.0175(5) Uani 1 1 d . . . . .
C1 C 0.7700(3) 0.7683(2) 0.96085(18) 0.0133(5) Uani 1 1 d . . . . .
C2 C 0.7592(3) 0.8472(2) 0.88924(18) 0.0133(5) Uani 1 1 d . . . . .
C3 C 0.8920(3) 0.8900(2) 0.87051(18) 0.0137(5) Uani 1 1 d . . . . .
H3 H 0.8858 0.9381 0.8198 0.016 Uiso 1 1 calc R U . . .
C4 C 1.0324(3) 0.8641(2) 0.92399(17) 0.0122(5) Uani 1 1 d . . . . .
C5 C 1.0419(3) 0.7872(2) 0.99588(18) 0.0146(5) Uani 1 1 d . . . . .
C6 C 0.9108(3) 0.7378(3) 1.01100(19) 0.0156(6) Uani 1 1 d . . . . .
H6 H 0.9174 0.6810 1.0574 0.019 Uiso 1 1 calc R U . . .
C7 C 0.6133(3) 0.8907(2) 0.83108(18) 0.0146(5) Uani 1 1 d . . . . .
C8 C 1.1743(3) 0.9214(2) 0.90843(18) 0.0133(5) Uani 1 1 d . . . . .
C9 C 1.1831(3) 0.7542(3) 1.06349(18) 0.0150(5) Uani 1 1 d . . . . .
C10 C -0.0030(3) 0.5807(3) 0.79824(19) 0.0198(6) Uani 1 1 d . . . . .
H10 H -0.0542 0.5401 0.8355 0.024 Uiso 1 1 calc R U . . .
C11 C 0.1702(4) 0.6673(3) 0.7486(2) 0.0271(7) Uani 1 1 d . . . . .
H11 H 0.2655 0.6993 0.7449 0.033 Uiso 1 1 calc R U . . .
C12 C 0.0400(4) 0.6726(3) 0.6846(2) 0.0316(8) Uani 1 1 d . . . . .
H12 H 0.0271 0.7077 0.6281 0.038 Uiso 1 1 calc R U . . .
C13 C -0.2313(3) 0.6050(3) 0.6711(2) 0.0241(7) Uani 1 1 d . . . . .
H13A H -0.2672 0.6936 0.6575 0.029 Uiso 1 1 calc R U . . .
H13B H -0.2851 0.5717 0.7130 0.029 Uiso 1 1 calc R U . . .
C14 C -0.2696(3) 0.5137(3) 0.58477(19) 0.0191(6) Uani 1 1 d . . . . .
C15 C -0.3209(3) 0.5674(3) 0.5029(2) 0.0234(6) Uani 1 1 d . . . . .
H15 H -0.3226 0.6607 0.5025 0.028 Uiso 1 1 calc R U . . .
C16 C -0.3692(3) 0.4875(3) 0.4223(2) 0.0258(7) Uani 1 1 d . . . . .
H16 H -0.4050 0.5258 0.3671 0.031 Uiso 1 1 calc R U . . .
C17 C -0.3653(4) 0.3516(3) 0.4221(2) 0.0265(7) Uani 1 1 d . . . . .
H17 H -0.3991 0.2960 0.3670 0.032 Uiso 1 1 calc R U . . .
C18 C -0.3119(3) 0.2976(3) 0.5026(2) 0.0233(6) Uani 1 1 d . . . . .
H18 H -0.3078 0.2044 0.5022 0.028 Uiso 1 1 calc R U . . .
C19 C -0.2643(3) 0.3759(3) 0.58403(19) 0.0181(6) Uani 1 1 d . . . . .
C20 C -0.2060(3) 0.3103(3) 0.6693(2) 0.0216(6) Uani 1 1 d . . . . .
H20A H -0.2199 0.3679 0.7216 0.026 Uiso 1 1 calc R U . . .
H20B H -0.2638 0.2257 0.6651 0.026 Uiso 1 1 calc R U . . .
C21 C 0.0328(3) 0.2100(3) 0.7453(2) 0.0207(6) Uani 1 1 d . . . . .
H21 H -0.0079 0.1675 0.7867 0.025 Uiso 1 1 calc R U . . .
C22 C 0.0513(3) 0.3276(3) 0.6371(2) 0.0276(7) Uani 1 1 d . . . . .
H22 H 0.0289 0.3821 0.5889 0.033 Uiso 1 1 calc R U . . .
C23 C 0.1842(3) 0.2773(3) 0.6730(2) 0.0260(7) Uani 1 1 d . . . . .
H23 H 0.2725 0.2912 0.6540 0.031 Uiso 1 1 calc R 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'
P P 0.1023 0.0942 '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
O7 Co1 O7 180.0 2_777 1_455
O7 Co1 O2 93.02(7) 2_777 .
O7 Co1 O2 86.98(7) 1_455 .
O7 Co1 O2 86.98(7) 2_777 2_677
O7 Co1 O2 93.02(7) 1_455 2_677
O2 Co1 O2 180.00(4) . 2_677
O7 Co1 O4 90.17(7) 2_777 2_677
O7 Co1 O4 89.83(7) 1_455 2_677
O2 Co1 O4 81.32(7) . 2_677
O2 Co1 O4 98.68(7) 2_677 2_677
O7 Co1 O4 89.83(7) 2_777 .
O7 Co1 O4 90.17(7) 1_455 .
O2 Co1 O4 98.68(7) . .
O2 Co1 O4 81.32(7) 2_677 .
O4 Co1 O4 180.0 2_677 .
O6 Co2 O2 91.80(7) 2_777 .
O6 Co2 N4 86.17(8) 2_777 2_667
O2 Co2 N4 107.34(8) . 2_667
O6 Co2 O2W 174.51(7) 2_777 .
O2 Co2 O2W 89.95(8) . .
N4 Co2 O2W 88.34(8) 2_667 .
O6 Co2 O1W 94.43(8) 2_777 .
O2 Co2 O1W 161.94(7) . .
N4 Co2 O1W 90.01(8) 2_667 .
O2W Co2 O1W 85.44(8) . .
O6 Co2 O4 96.24(7) 2_777 2_677
O2 Co2 O4 77.38(7) . 2_677
N4 Co2 O4 174.69(8) 2_667 2_677
O2W Co2 O4 89.22(7) . 2_677
O1W Co2 O4 85.09(7) . 2_677
O1 Co3 O8 107.93(8) 2_667 1_455
O1 Co3 O3 108.10(8) 2_667 .
O8 Co3 O3 112.48(8) 1_455 .
O1 Co3 N1 108.47(9) 2_667 .
O8 Co3 N1 113.78(9) 1_455 .
O3 Co3 N1 105.90(9) . .
O1 P1 O3 113.28(11) . .
O1 P1 O2 110.08(11) . .
O3 P1 O2 112.86(10) . .
O1 P1 C1 107.59(12) . .
O3 P1 C1 107.73(12) . .
O2 P1 C1 104.77(11) . .
P1 O1 Co3 145.86(13) . 2_667
P1 O2 Co1 121.01(10) . .
P1 O2 Co2 136.04(11) . .
Co1 O2 Co2 98.66(7) . .
P1 O3 Co3 122.19(11) . .
C7 O4 Co1 137.85(17) . .
C7 O4 Co2 128.08(16) . 2_677
Co1 O4 Co2 91.41(6) . 2_677
C8 O6 Co2 126.15(18) . 2_777
C8 O7 Co1 131.60(16) . 1_655
C9 O8 Co3 132.04(17) . 1_655
Co2 O1W H1A 111.9 . .
Co2 O1W H1B 97.5 . .
H1A O1W H1B 110.5 . .
Co2 O2W H2A 109.6 . .
Co2 O2W H2B 112.0 . .
H2A O2W H2B 109.9 . .
H3WD O3W H3WB 109.5 . .
H7WD O7W H7WC 100.5 . .
H4A O4W H4B 108.9 . .
H5A O5W H5B 110.1 . .
H6A O6W H6B 109.9 . .
C10 N1 C11 105.6(2) . .
C10 N1 Co3 130.1(2) . .
C11 N1 Co3 124.2(2) . .
C10 N2 C12 107.0(3) . .
C10 N2 C13 126.3(3) . .
C12 N2 C13 126.7(3) . .
C21 N3 C22 106.6(2) . .
C21 N3 C20 125.1(2) . .
C22 N3 C20 128.2(2) . .
C21 N4 C23 105.0(2) . .
C21 N4 Co2 128.38(18) . 2_667
C23 N4 Co2 125.95(19) . 2_667
C6 C1 C2 119.1(2) . .
C6 C1 P1 114.68(19) . .
C2 C1 P1 126.0(2) . .
C3 C2 C1 118.3(2) . .
C3 C2 C7 117.3(2) . .
C1 C2 C7 124.4(2) . .
C4 C3 C2 122.0(2) . .
C4 C3 H3 119.0 . .
C2 C3 H3 119.0 . .
C3 C4 C5 119.2(2) . .
C3 C4 C8 121.5(2) . .
C5 C4 C8 119.3(2) . .
C6 C5 C4 118.9(3) . .
C6 C5 C9 114.3(2) . .
C4 C5 C9 126.7(2) . .
C5 C6 C1 122.4(2) . .
C5 C6 H6 118.8 . .
C1 C6 H6 118.8 . .
O5 C7 O4 123.0(3) . .
O5 C7 C2 117.0(2) . .
O4 C7 C2 120.0(2) . .
O7 C8 O6 126.1(2) . .
O7 C8 C4 115.4(2) . .
O6 C8 C4 118.5(2) . .
O9 C9 O8 123.3(2) . .
O9 C9 C5 117.9(2) . .
O8 C9 C5 118.2(2) . .
N1 C10 N2 111.3(3) . .
N1 C10 H10 124.4 . .
N2 C10 H10 124.4 . .
C12 C11 N1 109.3(3) . .
C12 C11 H11 125.4 . .
N1 C11 H11 125.4 . .
C11 C12 N2 106.9(3) . .
C11 C12 H12 126.6 . .
N2 C12 H12 126.6 . .
N2 C13 C14 113.5(2) . .
N2 C13 H13A 108.9 . .
C14 C13 H13A 108.9 . .
N2 C13 H13B 108.9 . .
C14 C13 H13B 108.9 . .
H13A C13 H13B 107.7 . .
C15 C14 C19 118.7(3) . .
C15 C14 C13 118.8(3) . .
C19 C14 C13 122.4(3) . .
C16 C15 C14 121.2(3) . .
C16 C15 H15 119.4 . .
C14 C15 H15 119.4 . .
C15 C16 C17 119.8(3) . .
C15 C16 H16 120.1 . .
C17 C16 H16 120.1 . .
C18 C17 C16 119.4(3) . .
C18 C17 H17 120.3 . .
C16 C17 H17 120.3 . .
C17 C18 C19 121.6(3) . .
C17 C18 H18 119.2 . .
C19 C18 H18 119.2 . .
C18 C19 C14 119.2(3) . .
C18 C19 C20 118.7(2) . .
C14 C19 C20 122.0(3) . .
N3 C20 C19 110.9(2) . .
N3 C20 H20A 109.5 . .
C19 C20 H20A 109.5 . .
N3 C20 H20B 109.5 . .
C19 C20 H20B 109.5 . .
H20A C20 H20B 108.0 . .
N4 C21 N3 111.7(2) . .
N4 C21 H21 124.1 . .
N3 C21 H21 124.1 . .
C23 C22 N3 106.7(2) . .
C23 C22 H22 126.7 . .
N3 C22 H22 126.7 . .
C22 C23 N4 110.0(3) . .
C22 C23 H23 125.0 . .
N4 C23 H23 125.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O7 2.0471(19) 2_777
Co1 O7 2.0471(19) 1_455
Co1 O2 2.0654(17) .
Co1 O2 2.0654(17) 2_677
Co1 O4 2.1162(18) 2_677
Co1 O4 2.1162(18) .
Co2 O6 2.0588(19) 2_777
Co2 O2 2.0794(19) .
Co2 N4 2.092(2) 2_667
Co2 O2W 2.1071(19) .
Co2 O1W 2.123(2) .
Co2 O4 2.2732(17) 2_677
Co3 O1 1.9321(18) 2_667
Co3 O8 1.9512(19) 1_455
Co3 O3 1.9556(19) .
Co3 N1 2.001(2) .
P1 O1 1.5098(18) .
P1 O3 1.524(2) .
P1 O2 1.5299(18) .
P1 C1 1.809(3) .
O1 Co3 1.9321(18) 2_667
O4 C7 1.267(3) .
O4 Co2 2.2732(17) 2_677
O5 C7 1.251(3) .
O6 C8 1.260(3) .
O6 Co2 2.0588(19) 2_777
O7 C8 1.252(3) .
O7 Co1 2.0471(19) 1_655
O8 C9 1.289(3) .
O8 Co3 1.9512(19) 1_655
O9 C9 1.232(3) .
O1W H1A 0.8499 .
O1W H1B 0.8501 .
O2W H2A 0.8501 .
O2W H2B 0.8500 .
O3W H3WD 0.8500 .
O3W H3WB 0.8500 .
O7W H7WD 0.8499 .
O7W H7WC 0.8518 .
O4W H4A 0.8571 .
O4W H4B 0.8500 .
O5W H5A 0.8503 .
O5W H5B 0.8494 .
O6W H6A 0.8500 .
O6W H6B 0.8500 .
N1 C10 1.322(4) .
N1 C11 1.378(4) .
N2 C10 1.343(4) .
N2 C12 1.368(4) .
N2 C13 1.472(4) .
N3 C21 1.345(3) .
N3 C22 1.372(4) .
N3 C20 1.475(4) .
N4 C21 1.323(4) .
N4 C23 1.376(4) .
N4 Co2 2.092(2) 2_667
C1 C6 1.388(4) .
C1 C2 1.407(4) .
C2 C3 1.403(4) .
C2 C7 1.514(4) .
C3 C4 1.390(4) .
C3 H3 0.9500 .
C4 C5 1.399(4) .
C4 C8 1.509(4) .
C5 C6 1.386(4) .
C5 C9 1.509(4) .
C6 H6 0.9500 .
C10 H10 0.9500 .
C11 C12 1.348(5) .
C11 H11 0.9500 .
C12 H12 0.9500 .
C13 C14 1.505(4) .
C13 H13A 0.9900 .
C13 H13B 0.9900 .
C14 C15 1.393(4) .
C14 C19 1.403(4) .
C15 C16 1.381(4) .
C15 H15 0.9500 .
C16 C17 1.384(4) .
C16 H16 0.9500 .
C17 C18 1.379(4) .
C17 H17 0.9500 .
C18 C19 1.382(4) .
C18 H18 0.9500 .
C19 C20 1.507(4) .
C20 H20A 0.9900 .
C20 H20B 0.9900 .
C21 H21 0.9500 .
C22 C23 1.344(4) .
C22 H22 0.9500 .
C23 H23 0.9500 .
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
C21 H21 O9 0.95 2.50 3.296(3) 141.3 2_667
C20 H20B O6W 0.99 2.61 3.488(4) 147.6 1_445
C13 H13B O4W 0.99 2.41 3.395(4) 174.2 2_566
C6 H6 O1 0.95 2.41 2.889(3) 110.8 .
O6W H6B O7W 0.85 2.26 2.760(15) 117.7 2_766
O6W H6B O3W 0.85 2.01 2.803(5) 154.9 2_766
O6W H6A O5 0.85 1.93 2.774(3) 173.1 .
O5W H5B O6W 0.85 1.92 2.721(4) 156.0 .
O5W H5A O6W 0.85 2.18 3.022(5) 172.2 2_676
O4W H4B O3 0.85 2.04 2.869(3) 164.5 2_666
O4W H4A O8 0.86 1.95 2.791(3) 168.1 1_454
O3W H3WB O1W 0.85 2.20 2.969(4) 149.5 1_544
O2W H2B O9 0.85 1.82 2.659(3) 170.9 1_455
O2W H2A O4W 0.85 2.11 2.834(3) 143.3 1_556
O1W H1B O5 0.85 1.87 2.697(3) 164.5 2_677
O1W H1B O4 0.85 2.50 2.975(3) 116.0 2_677
O1W H1A O5W 0.85 1.96 2.771(4) 159.8 1_556
O1W H1A O7W 0.85 2.30 2.920(17) 130.3 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_4
O3 P1 O1 Co3 31.6(3) . 2_667
O2 P1 O1 Co3 159.0(2) . 2_667
C1 P1 O1 Co3 -87.3(2) . 2_667
O1 P1 O2 Co1 -178.85(11) . .
O3 P1 O2 Co1 -51.20(15) . .
C1 P1 O2 Co1 65.73(15) . .
O1 P1 O2 Co2 29.97(19) . .
O3 P1 O2 Co2 157.62(14) . .
C1 P1 O2 Co2 -85.45(17) . .
O1 P1 O3 Co3 55.41(15) . .
O2 P1 O3 Co3 -70.54(14) . .
C1 P1 O3 Co3 174.29(11) . .
O1 P1 C1 C6 -20.0(2) . .
O3 P1 C1 C6 -142.48(19) . .
O2 P1 C1 C6 97.1(2) . .
O1 P1 C1 C2 165.9(2) . .
O3 P1 C1 C2 43.4(3) . .
O2 P1 C1 C2 -77.0(2) . .
C6 C1 C2 C3 1.1(4) . .
P1 C1 C2 C3 174.97(19) . .
C6 C1 C2 C7 -178.2(2) . .
P1 C1 C2 C7 -4.3(4) . .
C1 C2 C3 C4 -4.3(4) . .
C7 C2 C3 C4 175.0(2) . .
C2 C3 C4 C5 3.4(4) . .
C2 C3 C4 C8 -174.2(2) . .
C3 C4 C5 C6 0.7(4) . .
C8 C4 C5 C6 178.4(2) . .
C3 C4 C5 C9 -176.9(2) . .
C8 C4 C5 C9 0.7(4) . .
C4 C5 C6 C1 -3.9(4) . .
C9 C5 C6 C1 174.0(2) . .
C2 C1 C6 C5 3.0(4) . .
P1 C1 C6 C5 -171.5(2) . .
Co1 O4 C7 O5 -178.14(18) . .
Co2 O4 C7 O5 -22.3(4) 2_677 .
Co1 O4 C7 C2 0.7(4) . .
Co2 O4 C7 C2 156.48(17) 2_677 .
C3 C2 C7 O5 50.2(3) . .
C1 C2 C7 O5 -130.5(3) . .
C3 C2 C7 O4 -128.7(3) . .
C1 C2 C7 O4 50.7(4) . .
Co1 O7 C8 O6 18.2(4) 1_655 .
Co1 O7 C8 C4 -161.08(16) 1_655 .
Co2 O6 C8 O7 -4.9(4) 2_777 .
Co2 O6 C8 C4 174.29(16) 2_777 .
C3 C4 C8 O7 171.1(2) . .
C5 C4 C8 O7 -6.5(3) . .
C3 C4 C8 O6 -8.2(4) . .
C5 C4 C8 O6 174.2(2) . .
Co3 O8 C9 O9 -144.4(2) 1_655 .
Co3 O8 C9 C5 44.8(3) 1_655 .
C6 C5 C9 O9 -77.4(3) . .
C4 C5 C9 O9 100.4(3) . .
C6 C5 C9 O8 93.9(3) . .
C4 C5 C9 O8 -88.3(3) . .
C11 N1 C10 N2 0.7(3) . .
Co3 N1 C10 N2 177.89(18) . .
C12 N2 C10 N1 -0.3(3) . .
C13 N2 C10 N1 -178.6(2) . .
C10 N1 C11 C12 -0.7(3) . .
Co3 N1 C11 C12 -178.2(2) . .
N1 C11 C12 N2 0.6(4) . .
C10 N2 C12 C11 -0.2(3) . .
C13 N2 C12 C11 178.1(3) . .
C10 N2 C13 C14 -116.5(3) . .
C12 N2 C13 C14 65.6(4) . .
N2 C13 C14 C15 -110.7(3) . .
N2 C13 C14 C19 73.2(4) . .
C19 C14 C15 C16 1.5(4) . .
C13 C14 C15 C16 -174.7(3) . .
C14 C15 C16 C17 -0.8(5) . .
C15 C16 C17 C18 -0.5(5) . .
C16 C17 C18 C19 1.1(5) . .
C17 C18 C19 C14 -0.3(5) . .
C17 C18 C19 C20 -179.5(3) . .
C15 C14 C19 C18 -1.0(4) . .
C13 C14 C19 C18 175.1(3) . .
C15 C14 C19 C20 178.1(3) . .
C13 C14 C19 C20 -5.8(4) . .
C21 N3 C20 C19 -169.2(3) . .
C22 N3 C20 C19 8.9(4) . .
C18 C19 C20 N3 84.8(3) . .
C14 C19 C20 N3 -94.3(3) . .
C23 N4 C21 N3 -0.2(3) . .
Co2 N4 C21 N3 -170.99(19) 2_667 .
C22 N3 C21 N4 0.3(3) . .
C20 N3 C21 N4 178.7(3) . .
C21 N3 C22 C23 -0.3(4) . .
C20 N3 C22 C23 -178.7(3) . .
N3 C22 C23 N4 0.2(4) . .
C21 N4 C23 C22 0.0(4) . .
Co2 N4 C23 C22 171.1(2) 2_667 .
