#------------------------------------------------------------------------------
#$Date: 2015-12-09 16:13:01 +0200 (Wed, 09 Dec 2015) $
#$Revision: 171180 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/65/7036566.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_7036566
loop_
_publ_author_name
'Feng, Jian-Shen'
'Cai, Zhong-Sheng'
'Ren, Min'
'Bao, Song-Song'
'Zheng, Li-Min'
_publ_section_title
;
 Racemic cobalt phosphonates incorporating flexible bis(imidazole)
 co-ligands.
;
_journal_issue                   41
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              18122
_journal_page_last               18129
_journal_paper_doi               10.1039/c5dt03046c
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         'C48 H58 Co3 N10 O14 P2, 4(H2 O)'
_chemical_formula_sum            'C48 H66 Co3 N10 O18 P2'
_chemical_formula_weight         1309.83
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2015-07-23 deposited with the CCDC.
2015-09-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.399(7)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   14.015(6)
_cell_length_b                   18.465(8)
_cell_length_c                   10.743(5)
_cell_measurement_reflns_used    1758
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      21.196
_cell_measurement_theta_min      2.206
_cell_volume                     2775(2)
_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      296(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX Duo'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1442
_diffrn_reflns_av_unetI/netI     0.1272
_diffrn_reflns_laue_measured_fraction_full 0.997
_diffrn_reflns_laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            22041
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_min         2.572
_exptl_absorpt_coefficient_mu    1.025
_exptl_absorpt_correction_T_max  0.904
_exptl_absorpt_correction_T_min  0.815
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS(Bruker, 2000)'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.567
_exptl_crystal_description       block
_exptl_crystal_F_000             1358
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.105
_refine_diff_density_min         -0.658
_refine_diff_density_rms         0.109
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     367
_refine_ls_number_reflns         5439
_refine_ls_number_restraints     104
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.1363
_refine_ls_R_factor_gt           0.0749
_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)+(0.0693P)²+5.5999P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1521
_refine_ls_wR_factor_ref         0.1783
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3304
_reflns_number_total             5439
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5dt03046c2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7036565--7036568.cif.'
_cod_database_code               7036566
_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   0.821
_shelx_estimated_absorpt_t_max   0.904
_shelxl_version_number           2013-4
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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 0.06078(5) 0.61886(4) 0.46569(8) 0.0199(2) Uani 1 1 d . . .
Co2 Co 0.0000 0.5000 1.0000 0.0211(3) Uani 1 2 d S . P
P1 P 0.01147(11) 0.52935(8) 0.69755(15) 0.0195(4) Uani 1 1 d . . .
C1 C -0.0832(4) 0.5931(3) 0.6503(6) 0.0255(14) Uani 1 1 d . . .
H1A H -0.1443 0.5743 0.6734 0.031 Uiso 1 1 calc R U .
H1B H -0.0720 0.6389 0.6927 0.031 Uiso 1 1 calc R U .
C2 C -0.1543(4) 0.6584(4) 0.4679(6) 0.0279(15) Uani 1 1 d . . .
H2 H -0.1349 0.7048 0.5060 0.033 Uiso 1 1 calc R U .
C3 C -0.1491(4) 0.6671(4) 0.3272(6) 0.0326(16) Uani 1 1 d . . .
H3A H -0.1579 0.6197 0.2892 0.039 Uiso 1 1 calc R U .
H3B H -0.2025 0.6970 0.2970 0.039 Uiso 1 1 calc R U .
C4 C -0.0580(5) 0.6999(3) 0.2812(6) 0.0262(15) Uani 1 1 d . . .
C5 C -0.2549(4) 0.6436(3) 0.5033(7) 0.0442(15) Uani 1 1 d D U .
C6 C -0.3038(5) 0.6911(4) 0.5725(8) 0.0567(16) Uani 1 1 d D U .
H6 H -0.2744 0.7343 0.5975 0.068 Uiso 1 1 calc R U .
C7 C -0.3943(5) 0.6775(5) 0.6064(9) 0.0670(18) Uani 1 1 d D U .
H7 H -0.4251 0.7113 0.6542 0.080 Uiso 1 1 calc R U .
C8 C -0.4398(6) 0.6152(4) 0.5712(9) 0.0704(18) Uani 1 1 d D U .
H8 H -0.5015 0.6057 0.5941 0.085 Uiso 1 1 calc R U .
C9 C -0.3923(5) 0.5673(5) 0.5016(9) 0.0743(19) Uani 1 1 d D U .
H9 H -0.4215 0.5238 0.4779 0.089 Uiso 1 1 calc R U .
C10 C -0.3027(5) 0.5821(4) 0.4660(9) 0.0653(17) Uani 1 1 d D U .
H10 H -0.2732 0.5494 0.4148 0.078 Uiso 1 1 calc R U .
C11 C 0.2169(5) 0.4836(4) 1.0503(7) 0.0377(18) Uani 1 1 d . . .
H11 H 0.2246 0.5332 1.0398 0.045 Uiso 1 1 calc R U .
C12 C 0.1554(5) 0.3791(4) 1.0597(6) 0.0346(16) Uani 1 1 d . . .
H12 H 0.1106 0.3419 1.0564 0.042 Uiso 1 1 calc R U .
C13 C 0.2502(5) 0.3706(4) 1.0878(7) 0.0387(18) Uani 1 1 d . . .
H13 H 0.2822 0.3276 1.1076 0.046 Uiso 1 1 calc R U .
C14 C 0.3910(5) 0.4564(4) 1.1035(8) 0.0444(19) Uani 1 1 d . . .
H14A H 0.4098 0.4479 1.1906 0.053 Uiso 1 1 calc R U .
H14B H 0.3997 0.5075 1.0869 0.053 Uiso 1 1 calc R U .
C15 C 0.4549(5) 0.4131(4) 1.0238(8) 0.0405(19) Uani 1 1 d . . .
C16 C 0.5399(5) 0.3862(5) 1.0753(8) 0.051(2) Uani 1 1 d . . .
H16 H 0.5565 0.3939 1.1593 0.061 Uiso 1 1 calc R U .
C17 C 0.6007(6) 0.3476(5) 1.0032(9) 0.057(2) Uani 1 1 d . . .
H17 H 0.6592 0.3318 1.0387 0.068 Uiso 1 1 calc R U .
C18 C 0.5772(6) 0.3326(4) 0.8830(9) 0.051(2) Uani 1 1 d . . .
C19 C 0.4911(7) 0.3582(5) 0.8281(8) 0.061(2) Uani 1 1 d . . .
H19 H 0.4741 0.3483 0.7448 0.073 Uiso 1 1 calc R U .
C20 C 0.4304(6) 0.3994(5) 0.9002(8) 0.056(2) Uani 1 1 d . . .
H20 H 0.3732 0.4174 0.8640 0.067 Uiso 1 1 calc R U .
C21 C 0.6419(7) 0.2863(5) 0.8065(10) 0.069(3) Uani 1 1 d . . .
H21A H 0.6914 0.2651 0.8622 0.083 Uiso 1 1 calc R U .
H21B H 0.6045 0.2469 0.7691 0.083 Uiso 1 1 calc R U .
C22 C 0.7776(5) 0.3362(4) 0.6976(8) 0.0463(18) Uani 1 1 d . U .
H22 H 0.8234 0.3219 0.7587 0.056 Uiso 1 1 calc R U .
C23 C 0.7153(6) 0.3689(6) 0.5297(10) 0.074(2) Uani 1 1 d . U .
H23 H 0.7048 0.3859 0.4485 0.089 Uiso 1 1 calc R U .
C24 C 0.6462(6) 0.3405(6) 0.6015(10) 0.080(2) Uani 1 1 d . U .
H24 H 0.5821 0.3336 0.5771 0.096 Uiso 1 1 calc R U .
N1 N -0.0853(3) 0.6041(3) 0.5151(5) 0.0218(11) Uani 1 1 d . . .
H1 H -0.1064 0.5581 0.4775 0.026 Uiso 1 1 d R U .
N2 N 0.1353(4) 0.4503(3) 1.0370(5) 0.0302(13) Uani 1 1 d . . .
N3 N 0.2887(4) 0.4380(3) 1.0810(6) 0.0370(14) Uani 1 1 d . . .
N4 N 0.6870(4) 0.3255(4) 0.7086(6) 0.0497(16) Uani 1 1 d . U .
N5 N 0.8004(4) 0.3685(3) 0.5948(5) 0.0327(13) Uani 1 1 d . U .
O1 O -0.0295(3) 0.4539(2) 0.6795(4) 0.0254(10) Uani 1 1 d . . .
O2 O 0.0428(3) 0.5441(2) 0.8333(4) 0.0237(10) Uani 1 1 d . . .
O3 O 0.0915(3) 0.5445(2) 0.6102(4) 0.0219(9) Uani 1 1 d . . .
O4 O 0.0140(3) 0.7065(2) 0.3554(4) 0.0310(11) Uani 1 1 d . . .
O5 O -0.0613(3) 0.7182(3) 0.1693(4) 0.0385(12) Uani 1 1 d . . .
O1W O 0.0956(3) 0.7042(2) 0.6029(4) 0.0352(11) Uani 1 1 d . . .
H1WA H 0.0461 0.7290 0.6160 0.053 Uiso 1 1 d R U .
H1WB H 0.1222 0.6892 0.6713 0.053 Uiso 1 1 d R U .
O2W O -0.0575(3) 0.4050(2) 0.9058(4) 0.0321(11) Uani 1 1 d . . .
H2WA H -0.0632 0.4239 0.8336 0.048 Uiso 1 1 d R U .
H2WB H -0.0217 0.3682 0.8994 0.048 Uiso 1 1 d R U .
O3W O 0.2716(5) 0.5555(5) 0.7506(7) 0.119(3) Uani 1 1 d . . .
H3WA H 0.2208 0.5460 0.7062 0.179 Uiso 1 1 d R U .
H3WB H 0.2655 0.5949 0.7904 0.179 Uiso 1 1 d R U .
O4W O 0.1507(4) 0.6692(3) 0.8599(5) 0.0547(15) Uani 1 1 d . . .
H4WA H 0.1515 0.7100 0.8968 0.082 Uiso 1 1 d R U .
H4WB H 0.1141 0.6403 0.8961 0.082 Uiso 1 1 d 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
O1 Co1 O4 91.74(18) 3_566 .
O1 Co1 O3 99.00(16) 3_566 .
O4 Co1 O3 166.12(17) . .
O1 Co1 N5 89.85(19) 3_566 3_666
O4 Co1 N5 90.20(19) . 3_666
O3 Co1 N5 98.55(19) . 3_666
O1 Co1 N1 86.71(18) 3_566 .
O4 Co1 N1 88.12(17) . .
O3 Co1 N1 83.77(16) . .
N5 Co1 N1 176.1(2) 3_666 .
O1 Co1 O1W 173.86(17) 3_566 .
O4 Co1 O1W 82.78(18) . .
O3 Co1 O1W 86.85(17) . .
N5 Co1 O1W 87.4(2) 3_666 .
N1 Co1 O1W 95.84(18) . .
O2 Co2 O2 180.0 3_567 .
O2 Co2 N2 91.73(18) 3_567 3_567
O2 Co2 N2 88.27(18) . 3_567
O2 Co2 N2 88.27(18) 3_567 .
O2 Co2 N2 91.73(18) . .
N2 Co2 N2 180.0 3_567 .
O2 Co2 O2W 91.88(16) 3_567 3_567
O2 Co2 O2W 88.12(16) . 3_567
N2 Co2 O2W 92.37(19) 3_567 3_567
N2 Co2 O2W 87.63(19) . 3_567
O2 Co2 O2W 88.12(16) 3_567 .
O2 Co2 O2W 91.88(16) . .
N2 Co2 O2W 87.63(19) 3_567 .
N2 Co2 O2W 92.37(19) . .
O2W Co2 O2W 180.00(13) 3_567 .
O1 P1 O2 111.9(2) . .
O1 P1 O3 112.1(2) . .
O2 P1 O3 112.0(2) . .
O1 P1 C1 107.1(3) . .
O2 P1 C1 108.4(3) . .
O3 P1 C1 105.0(3) . .
N1 C1 P1 109.7(4) . .
N1 C1 H1A 109.7 . .
P1 C1 H1A 109.7 . .
N1 C1 H1B 109.7 . .
P1 C1 H1B 109.7 . .
H1A C1 H1B 108.2 . .
N1 C2 C5 113.5(5) . .
N1 C2 C3 110.2(5) . .
C5 C2 C3 111.6(5) . .
N1 C2 H2 107.0 . .
C5 C2 H2 107.0 . .
C3 C2 H2 107.0 . .
C4 C3 C2 117.0(5) . .
C4 C3 H3A 108.1 . .
C2 C3 H3A 108.1 . .
C4 C3 H3B 108.1 . .
C2 C3 H3B 108.1 . .
H3A C3 H3B 107.3 . .
O5 C4 O4 124.6(6) . .
O5 C4 C3 116.0(6) . .
O4 C4 C3 119.4(6) . .
C6 C5 C10 116.3(7) . .
C6 C5 C2 122.0(6) . .
C10 C5 C2 121.7(5) . .
C5 C6 C7 122.2(7) . .
C5 C6 H6 118.9 . .
C7 C6 H6 118.9 . .
C8 C7 C6 120.7(8) . .
C8 C7 H7 119.6 . .
C6 C7 H7 119.6 . .
C9 C8 C7 117.9(8) . .
C9 C8 H8 121.0 . .
C7 C8 H8 121.0 . .
C8 C9 C10 120.9(8) . .
C8 C9 H9 119.5 . .
C10 C9 H9 119.5 . .
C9 C10 C5 121.9(7) . .
C9 C10 H10 119.1 . .
C5 C10 H10 119.1 . .
N2 C11 N3 112.0(6) . .
N2 C11 H11 124.0 . .
N3 C11 H11 124.0 . .
C13 C12 N2 110.0(6) . .
C13 C12 H12 125.0 . .
N2 C12 H12 125.0 . .
C12 C13 N3 105.6(6) . .
C12 C13 H13 127.2 . .
N3 C13 H13 127.2 . .
N3 C14 C15 112.9(6) . .
N3 C14 H14A 109.0 . .
C15 C14 H14A 109.0 . .
N3 C14 H14B 109.0 . .
C15 C14 H14B 109.0 . .
H14A C14 H14B 107.8 . .
C20 C15 C16 118.9(8) . .
C20 C15 C14 121.6(7) . .
C16 C15 C14 119.6(7) . .
C15 C16 C17 120.6(8) . .
C15 C16 H16 119.7 . .
C17 C16 H16 119.7 . .
C18 C17 C16 121.4(8) . .
C18 C17 H17 119.3 . .
C16 C17 H17 119.3 . .
C17 C18 C19 119.6(8) . .
C17 C18 C21 121.0(9) . .
C19 C18 C21 119.4(9) . .
C18 C19 C20 119.2(8) . .
C18 C19 H19 120.4 . .
C20 C19 H19 120.4 . .
C15 C20 C19 120.4(8) . .
C15 C20 H20 119.8 . .
C19 C20 H20 119.8 . .
N4 C21 C18 114.2(7) . .
N4 C21 H21A 108.7 . .
C18 C21 H21A 108.7 . .
N4 C21 H21B 108.7 . .
C18 C21 H21B 108.7 . .
H21A C21 H21B 107.6 . .
N4 C22 N5 115.8(7) . .
N4 C22 H22 122.1 . .
N5 C22 H22 122.1 . .
N5 C23 C24 109.7(8) . .
N5 C23 H23 125.2 . .
C24 C23 H23 125.2 . .
N4 C24 C23 107.1(8) . .
N4 C24 H24 126.5 . .
C23 C24 H24 126.5 . .
C2 N1 C1 114.4(5) . .
C2 N1 Co1 116.4(4) . .
C1 N1 Co1 107.3(3) . .
C2 N1 H1 105.9 . .
C1 N1 H1 106.1 . .
Co1 N1 H1 106.0 . .
C11 N2 C12 105.3(5) . .
C11 N2 Co2 126.0(5) . .
C12 N2 Co2 128.6(4) . .
C11 N3 C13 107.1(6) . .
C11 N3 C14 127.0(6) . .
C13 N3 C14 125.9(6) . .
C24 N4 C22 105.7(7) . .
C24 N4 C21 124.5(8) . .
C22 N4 C21 127.8(7) . .
C22 N5 C23 100.8(6) . .
C22 N5 Co1 126.0(5) . 3_666
C23 N5 Co1 130.3(5) . 3_666
P1 O1 Co1 138.6(3) . 3_566
P1 O2 Co2 132.1(2) . .
P1 O3 Co1 116.6(2) . .
C4 O4 Co1 119.9(4) . .
Co1 O1W H1WA 110.2 . .
Co1 O1W H1WB 114.5 . .
H1WA O1W H1WB 110.7 . .
Co2 O2W H2WA 96.1 . .
Co2 O2W H2WB 118.8 . .
H2WA O2W H2WB 106.1 . .
H3WA O3W H3WB 110.7 . .
H4WA O4W H4WB 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O1 2.086(4) 3_566
Co1 O4 2.088(4) .
Co1 O3 2.098(4) .
Co1 N5 2.101(5) 3_666
Co1 N1 2.162(5) .
Co1 O1W 2.194(4) .
Co2 O2 2.088(4) 3_567
Co2 O2 2.088(4) .
Co2 N2 2.123(5) 3_567
Co2 N2 2.123(5) .
Co2 O2W 2.157(4) 3_567
Co2 O2W 2.157(4) .
P1 O1 1.515(4) .
P1 O2 1.522(4) .
P1 O3 1.530(4) .
P1 C1 1.823(6) .
C1 N1 1.465(8) .
C1 H1A 0.9700 .
C1 H1B 0.9700 .
C2 N1 1.462(8) .
C2 C5 1.507(9) .
C2 C3 1.527(9) .
C2 H2 0.9800 .
C3 C4 1.522(9) .
C3 H3A 0.9700 .
C3 H3B 0.9700 .
C4 O5 1.247(7) .
C4 O4 1.255(7) .
C5 C6 1.360(4) .
C5 C10 1.366(3) .
C6 C7 1.363(4) .
C6 H6 0.9300 .
C7 C8 1.358(5) .
C7 H7 0.9300 .
C8 C9 1.358(5) .
C8 H8 0.9300 .
C9 C10 1.363(4) .
C9 H9 0.9300 .
C10 H10 0.9300 .
C11 N2 1.299(8) .
C11 N3 1.338(8) .
C11 H11 0.9300 .
C12 C13 1.353(9) .
C12 N2 1.363(8) .
C12 H12 0.9300 .
C13 N3 1.360(9) .
C13 H13 0.9300 .
C14 N3 1.479(8) .
C14 C15 1.506(10) .
C14 H14A 0.9700 .
C14 H14B 0.9700 .
C15 C20 1.376(11) .
C15 C16 1.376(10) .
C16 C17 1.383(11) .
C16 H16 0.9300 .
C17 C18 1.343(12) .
C17 H17 0.9300 .
C18 C19 1.394(12) .
C18 C21 1.522(11) .
C19 C20 1.407(12) .
C19 H19 0.9300 .
C20 H20 0.9300 .
C21 N4 1.452(10) .
C21 H21A 0.9700 .
C21 H21B 0.9700 .
C22 N4 1.296(9) .
C22 N5 1.311(9) .
C22 H22 0.9300 .
C23 N5 1.347(10) .
C23 C24 1.377(12) .
C23 H23 0.9300 .
C24 N4 1.285(11) .
C24 H24 0.9300 .
N1 H1 0.9800 .
N5 Co1 2.101(5) 3_666
O1 Co1 2.086(4) 3_566
O1W H1WA 0.8501 .
O1W H1WB 0.8499 .
O2W H2WA 0.8498 .
O2W H2WB 0.8500 .
O3W H3WA 0.8503 .
O3W H3WB 0.8503 .
O4W H4WA 0.8500 .
O4W H4WB 0.8500 .
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
O4W H4WB O2W 0.85 2.46 3.211(7) 147.5 3_567
O4W H4WB O2 0.85 2.13 2.767(7) 131.6 .
O4W H4WA O4 0.85 2.49 2.988(7) 118.5 4_576
O3W H3WB O4W 0.85 2.27 2.982(10) 140.8 .
O3W H3WA O3 0.85 2.03 2.870(8) 168.0 .
O2W H2WB O5 0.85 2.13 2.960(7) 164.4 3_566
O2W H2WA O1 0.85 1.83 2.644(6) 158.9 .
O1W H1WB O4W 0.85 2.08 2.895(7) 161.9 .
O1W H1WA O5 0.85 1.91 2.753(7) 172.0 4_576
N1 H1 O3 0.98 2.13 3.056(7) 156.7 3_566
C23 H23 O3W 0.93 2.44 3.334(13) 161.8 3_666
C2 H2 O5 0.98 2.44 3.352(8) 154.7 4_576
C1 H1B O5 0.97 2.65 3.503(8) 146.2 4_576
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_4
O1 P1 C1 N1 -84.7(4) .
O2 P1 C1 N1 154.5(4) .
O3 P1 C1 N1 34.6(5) .
N1 C2 C3 C4 -67.4(7) .
C5 C2 C3 C4 165.5(5) .
C2 C3 C4 O5 -167.9(6) .
C2 C3 C4 O4 12.4(9) .
N1 C2 C5 C6 119.7(8) .
C3 C2 C5 C6 -115.0(8) .
N1 C2 C5 C10 -61.3(10) .
C3 C2 C5 C10 64.0(10) .
C10 C5 C6 C7 2.0(13) .
C2 C5 C6 C7 -178.9(8) .
C5 C6 C7 C8 -0.4(15) .
C6 C7 C8 C9 0.0(15) .
C7 C8 C9 C10 -1.4(16) .
C8 C9 C10 C5 3.2(17) .
C6 C5 C10 C9 -3.4(14) .
C2 C5 C10 C9 177.5(9) .
N2 C12 C13 N3 -0.5(8) .
N3 C14 C15 C20 41.4(10) .
N3 C14 C15 C16 -138.2(7) .
C20 C15 C16 C17 1.8(12) .
C14 C15 C16 C17 -178.6(7) .
C15 C16 C17 C18 -3.0(13) .
C16 C17 C18 C19 2.1(13) .
C16 C17 C18 C21 -176.3(7) .
C17 C18 C19 C20 -0.1(12) .
C21 C18 C19 C20 178.3(7) .
C16 C15 C20 C19 0.2(12) .
C14 C15 C20 C19 -179.5(7) .
C18 C19 C20 C15 -1.0(13) .
C17 C18 C21 N4 -111.8(10) .
C19 C18 C21 N4 69.9(11) .
N5 C23 C24 N4 2.1(13) .
C5 C2 N1 C1 -55.3(7) .
C3 C2 N1 C1 178.6(5) .
C5 C2 N1 Co1 178.5(4) .
C3 C2 N1 Co1 52.5(6) .
P1 C1 N1 C2 -175.8(4) .
P1 C1 N1 Co1 -45.1(5) .
N3 C11 N2 C12 -0.3(8) .
N3 C11 N2 Co2 175.9(4) .
C13 C12 N2 C11 0.5(8) .
C13 C12 N2 Co2 -175.6(5) .
N2 C11 N3 C13 0.0(9) .
N2 C11 N3 C14 180.0(7) .
C12 C13 N3 C11 0.3(8) .
C12 C13 N3 C14 -179.7(7) .
C15 C14 N3 C11 -125.2(8) .
C15 C14 N3 C13 54.8(10) .
C23 C24 N4 C22 -6.9(12) .
C23 C24 N4 C21 -172.0(8) .
N5 C22 N4 C24 10.2(11) .
N5 C22 N4 C21 174.7(7) .
C18 C21 N4 C24 -80.9(12) .
C18 C21 N4 C22 117.3(10) .
N4 C22 N5 C23 -8.4(10) .
N4 C22 N5 Co1 -170.7(5) 3_666
C24 C23 N5 C22 3.5(11) .
C24 C23 N5 Co1 164.7(7) 3_666
O2 P1 O1 Co1 -163.2(3) 3_566
O3 P1 O1 Co1 -36.4(4) 3_566
C1 P1 O1 Co1 78.2(4) 3_566
O1 P1 O2 Co2 -24.7(4) .
O3 P1 O2 Co2 -151.6(3) .
C1 P1 O2 Co2 93.1(4) .
O1 P1 O3 Co1 109.7(3) .
O2 P1 O3 Co1 -123.6(2) .
C1 P1 O3 Co1 -6.2(3) .
O5 C4 O4 Co1 -130.8(5) .
C3 C4 O4 Co1 48.9(7) .
