#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/59/7105945.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_7105945
loop_
_publ_author_name
'Fezile Lakadamyali'
'Erwin Reisner'
_publ_section_title
;
 Photocatalytic H2 Evolution from Neutral Water with a Molecular Cobalt
 Catalyst on a Dye-sensitised TiO2 Nanoparticle
;
_journal_name_full               Chem.Commun.
_journal_page_first              1695
_journal_paper_doi               10.1039/c0cc04658b
_journal_volume                  47
_journal_year                    2011
_chemical_formula_moiety         'C19 H35 Cl Co N6 O7 P, C0.5 H2 O0.5'
_chemical_formula_sum            'C19.5 H37 Cl Co N6 O7.5 P'
_chemical_formula_weight         600.90
_chemical_name_common            (NEt3H)[CoCl(dmgH)2(C5H4N-PO3H)]*0.5MeOH
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                113.768(5)
_cell_angle_beta                 99.000(5)
_cell_angle_gamma                97.294(5)
_cell_formula_units_Z            2
_cell_length_a                   8.171(5)
_cell_length_b                   12.998(5)
_cell_length_c                   14.602(5)
_cell_measurement_reflns_used    3869
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.3887
_cell_measurement_theta_min      3.1176
_cell_volume                     1370.5(11)
_computing_cell_refinement
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.34.9 (release 08-12-2009 CrysAlis171 .NET)
(compiled Dec 8 2009,17:31:18)
;
_computing_data_collection
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.34.9 (release 08-12-2009 CrysAlis171 .NET)
(compiled Dec 8 2009,17:31:18)
;
_computing_data_reduction
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.34.9 (release 08-12-2009 CrysAlis171 .NET)
(compiled Dec 8 2009,17:31:18)
;
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.3367
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Oxford Diffraction XCalibur 2'
_diffrn_measurement_method       'phi and omega'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0406
_diffrn_reflns_av_sigmaI/netI    0.0658
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            8129
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         3.12
_exptl_absorpt_coefficient_mu    0.833
_exptl_absorpt_correction_T_max  0.9595
_exptl_absorpt_correction_T_min  0.8188
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'see below'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.456
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             630
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.381
_refine_diff_density_min         -0.597
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     380
_refine_ls_number_reflns         4830
_refine_ls_number_restraints     56
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0740
_refine_ls_R_factor_gt           0.0499
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0860P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1369
_refine_ls_wR_factor_ref         0.1452
_reflns_number_gt                3361
_reflns_number_total             4830
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0CC04658B.TXT
_cod_data_source_block           (Et3NH)[CoP]
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C19.50 H37 Cl Co N6 O7.50 P'
_cod_database_code               7105945
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.56011(6) 0.41989(4) 0.72242(4) 0.02196(18) Uani 1 1 d . . .
Cl1 Cl 0.39331(13) 0.25029(9) 0.67622(9) 0.0379(3) Uani 1 1 d . . .
P1 P 1.03076(13) 0.92882(9) 0.85337(9) 0.0305(3) Uani 1 1 d D . .
O6 O 0.9212(3) 1.0141(2) 0.8933(2) 0.0325(7) Uani 1 1 d D . .
N1 N 0.7024(4) 0.5706(3) 0.7619(2) 0.0194(7) Uani 1 1 d . . .
O5 O 1.1004(3) 0.9268(2) 0.7642(2) 0.0349(7) Uani 1 1 d . . .
O2 O 0.7102(3) 0.4162(3) 0.9117(2) 0.0351(7) Uani 1 1 d . . .
O7 O 1.1802(3) 0.9422(3) 0.9416(2) 0.0345(7) Uani 1 1 d D . .
H3 H 1.1443 0.9524 0.9948 0.052 Uiso 1 1 calc RD . .
O4 O 0.4000(3) 0.4085(2) 0.53070(18) 0.0242(6) Uani 1 1 d . . .
O1 O 0.6619(4) 0.3317(2) 0.5319(2) 0.0278(6) Uani 1 1 d D . .
O3 O 0.4587(4) 0.5057(3) 0.9111(2) 0.0339(7) Uani 1 1 d D . .
C5 C 0.7664(5) 0.6440(3) 0.8608(3) 0.0248(9) Uani 1 1 d . . .
H5A H 0.7432 0.6215 0.9126 0.030 Uiso 1 1 calc R . .
C11 C 0.2810(5) 0.4941(3) 0.6674(3) 0.0220(8) Uani 1 1 d . . .
N5 N 0.3991(4) 0.4440(3) 0.6305(2) 0.0211(7) Uani 1 1 d . . .
C3 C 0.9007(5) 0.7863(3) 0.8160(3) 0.0243(9) Uani 1 1 d . . .
C1 C 0.7356(5) 0.6050(3) 0.6897(3) 0.0214(8) Uani 1 1 d . . .
H1B H 0.6891 0.5544 0.6193 0.026 Uiso 1 1 calc R . .
N4 N 0.4252(4) 0.4899(3) 0.8138(2) 0.0244(7) Uani 1 1 d . . .
C10 C 0.2970(5) 0.5213(3) 0.7763(3) 0.0237(9) Uani 1 1 d . . .
C7 C 0.8335(5) 0.3372(3) 0.7756(3) 0.0282(9) Uani 1 1 d . . .
N6 N 0.4395(5) 0.9813(3) 0.7753(3) 0.0471(11) Uani 1 1 d D . .
C13 C 0.1434(5) 0.5168(4) 0.6031(3) 0.0288(9) Uani 1 1 d . . .
H13A H 0.1928 0.5550 0.5651 0.043 Uiso 1 1 calc R . .
H13B H 0.0796 0.5664 0.6474 0.043 Uiso 1 1 calc R . .
H13C H 0.0671 0.4439 0.5545 0.043 Uiso 1 1 calc R . .
N2 N 0.6947(4) 0.3478(3) 0.6307(2) 0.0235(7) Uani 1 1 d . . .
C6 C 0.8181(5) 0.3115(3) 0.6667(3) 0.0279(9) Uani 1 1 d . . .
C2 C 0.8337(5) 0.7099(3) 0.7141(3) 0.0234(9) Uani 1 1 d . . .
H2B H 0.8560 0.7304 0.6610 0.028 Uiso 1 1 calc R . .
N3 N 0.7188(4) 0.3895(3) 0.8133(3) 0.0267(8) Uani 1 1 d . . .
C12 C 0.1764(5) 0.5771(4) 0.8383(3) 0.0300(10) Uani 1 1 d . . .
H12A H 0.1924 0.5670 0.9019 0.045 Uiso 1 1 calc R . .
H12B H 0.0597 0.5413 0.7984 0.045 Uiso 1 1 calc R . .
H12C H 0.1982 0.6593 0.8552 0.045 Uiso 1 1 calc R . .
C4 C 0.8648(5) 0.7510(3) 0.8897(3) 0.0270(9) Uani 1 1 d . . .
H4B H 0.9084 0.8009 0.9606 0.032 Uiso 1 1 calc R . .
C9 C 0.9644(5) 0.3014(4) 0.8339(4) 0.0406(12) Uani 1 1 d . . .
H11A H 0.9708 0.3423 0.9077 0.061 Uiso 1 1 calc R . .
H11B H 1.0750 0.3202 0.8199 0.061 Uiso 1 1 calc R . .
H11C H 0.9331 0.2184 0.8123 0.061 Uiso 1 1 calc R . .
C8 C 0.9342(5) 0.2487(4) 0.6056(4) 0.0376(11) Uani 1 1 d . . .
H10A H 0.9063 0.2438 0.5360 0.056 Uiso 1 1 calc R . .
H10B H 0.9206 0.1711 0.6020 0.056 Uiso 1 1 calc R . .
H10C H 1.0517 0.2902 0.6389 0.056 Uiso 1 1 calc R . .
C14 C 0.5061(5) 0.9140(4) 0.8283(4) 0.0405(12) Uani 1 1 d D B .
H14A H 0.4717 0.9339 0.8944 0.049 Uiso 1 1 calc R A 1
H14B H 0.6313 0.9271 0.8412 0.049 Uiso 1 1 calc R A 1
C15A C 0.424(3) 0.7899(19) 0.7518(11) 0.054(5) Uani 0.50 1 d P B 1
H15A H 0.4532 0.7379 0.7822 0.081 Uiso 0.50 1 calc PR B 1
H15B H 0.4661 0.7709 0.6888 0.081 Uiso 0.50 1 calc PR B 1
H15C H 0.3008 0.7813 0.7353 0.081 Uiso 0.50 1 calc PR B 1
C15B C 0.433(2) 0.7918(16) 0.7933(10) 0.031(3) Uani 0.50 1 d P B 2
H15D H 0.4942 0.7630 0.8381 0.046 Uiso 0.50 1 calc PR B 2
H15E H 0.4433 0.7486 0.7225 0.046 Uiso 0.50 1 calc PR B 2
H15F H 0.3133 0.7823 0.7958 0.046 Uiso 0.50 1 calc PR B 2
C16 C 0.5219(8) 1.1024(5) 0.8291(4) 0.0715(15) Uani 1 1 d DU C .
H16A H 0.5049 1.1387 0.7813 0.086 Uiso 1 1 calc R . .
H16B H 0.6453 1.1093 0.8512 0.086 Uiso 1 1 calc R . .
C17 C 0.4562(8) 1.1637(5) 0.9189(5) 0.0789(15) Uani 1 1 d U . .
H17A H 0.5153 1.2446 0.9527 0.118 Uiso 1 1 calc R C .
H17B H 0.4746 1.1289 0.9670 0.118 Uiso 1 1 calc R . .
H17C H 0.3346 1.1587 0.8972 0.118 Uiso 1 1 calc R . .
C18A C 0.4796(16) 0.9079(8) 0.6668(7) 0.0518(17) Uani 0.50 1 d PDU C 1
H18A H 0.6033 0.9136 0.6734 0.062 Uiso 0.50 1 calc PR C 1
H18B H 0.4237 0.8260 0.6397 0.062 Uiso 0.50 1 calc PR C 1
C19A C 0.4085(16) 0.9607(8) 0.5950(8) 0.0519(18) Uani 0.50 1 d PU C 1
H19A H 0.4361 0.9225 0.5280 0.078 Uiso 0.50 1 calc PR C 1
H19B H 0.4592 1.0431 0.6256 0.078 Uiso 0.50 1 calc PR C 1
H19C H 0.2851 0.9500 0.5860 0.078 Uiso 0.50 1 calc PR C 1
C18B C 0.4196(15) 0.9564(10) 0.6566(8) 0.0530(18) Uani 0.50 1 d PDU C 2
H18C H 0.3414 0.8818 0.6115 0.064 Uiso 0.50 1 calc PR C 2
H18D H 0.3749 1.0178 0.6437 0.064 Uiso 0.50 1 calc PR C 2
C19B C 0.603(2) 0.9540(14) 0.6363(13) 0.111(5) Uani 0.50 1 d PU C 2
H19D H 0.5951 0.9192 0.5620 0.167 Uiso 0.50 1 calc PR C 2
H19E H 0.6567 0.9085 0.6668 0.167 Uiso 0.50 1 calc PR C 2
H19F H 0.6700 1.0326 0.6673 0.167 Uiso 0.50 1 calc PR C 2
O8 O 0.8826(7) 1.0179(4) 0.6649(4) 0.0285(11) Uani 0.50 1 d PDU . .
H8 H 0.9678 1.0136 0.7026 0.043 Uiso 0.50 1 calc PRD . .
C21 C 0.8584(11) 0.9345(7) 0.5683(6) 0.0281(13) Uani 0.50 1 d PU . .
H21A H 0.7572 0.9382 0.5249 0.042 Uiso 0.50 1 calc PR . .
H21B H 0.8433 0.8592 0.5697 0.042 Uiso 0.50 1 calc PR . .
H21C H 0.9573 0.9458 0.5405 0.042 Uiso 0.50 1 calc PR . .
H2 H 0.548(5) 0.482(5) 0.925(5) 0.12(3) Uiso 1 1 d D . .
H1 H 0.568(5) 0.353(5) 0.525(5) 0.10(2) Uiso 1 1 d D . .
H4 H 0.327(3) 0.9682(7) 0.7610(9) 0.042(14) Uiso 1 1 d D . .
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'
Cl Cl 0.1484 0.1585 '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
N5 Co1 N4 81.74(13) . . ?
N5 Co1 N2 98.51(14) . . ?
N4 Co1 N2 179.31(13) . . ?
N5 Co1 N3 177.84(14) . . ?
N4 Co1 N3 98.67(14) . . ?
N2 Co1 N3 81.06(14) . . ?
N5 Co1 N1 90.90(13) . . ?
N4 Co1 N1 89.94(13) . . ?
N2 Co1 N1 90.71(13) . . ?
N3 Co1 N1 91.22(13) . . ?
N5 Co1 Cl1 87.78(10) . . ?
N4 Co1 Cl1 89.39(11) . . ?
N2 Co1 Cl1 89.97(10) . . ?
N3 Co1 Cl1 90.09(11) . . ?
N1 Co1 Cl1 178.60(9) . . ?
O5 P1 O6 117.21(18) . . ?
O5 P1 O7 108.85(17) . . ?
O6 P1 O7 111.14(16) . . ?
O5 P1 C3 108.33(17) . . ?
O6 P1 C3 106.46(17) . . ?
O7 P1 C3 103.97(18) . . ?
C5 N1 C1 117.9(3) . . ?
C5 N1 Co1 121.4(3) . . ?
C1 N1 Co1 120.6(3) . . ?
P1 O7 H3 109.5 . . ?
N2 O1 H1 103(4) . . ?
N4 O3 H2 110(5) . . ?
N1 C5 C4 122.1(4) . . ?
N1 C5 H5A 119.0 . . ?
C4 C5 H5A 119.0 . . ?
N5 C11 C10 112.5(3) . . ?
N5 C11 C13 122.5(3) . . ?
C10 C11 C13 125.0(3) . . ?
C11 N5 O4 120.6(3) . . ?
C11 N5 Co1 116.6(3) . . ?
O4 N5 Co1 122.7(2) . . ?
C2 C3 C4 117.1(4) . . ?
C2 C3 P1 122.1(3) . . ?
C4 C3 P1 120.8(3) . . ?
N1 C1 C2 122.4(4) . . ?
N1 C1 H1B 118.8 . . ?
C2 C1 H1B 118.8 . . ?
C10 N4 O3 121.6(3) . . ?
C10 N4 Co1 116.3(3) . . ?
O3 N4 Co1 122.1(2) . . ?
N4 C10 C11 112.8(3) . . ?
N4 C10 C12 123.0(3) . . ?
C11 C10 C12 124.2(3) . . ?
N3 C7 C6 112.5(3) . . ?
N3 C7 C9 124.5(4) . . ?
C6 C7 C9 122.9(4) . . ?
C16 N6 C14 111.8(4) . . ?
C16 N6 C18A 117.5(5) . . ?
C14 N6 C18A 96.8(5) . . ?
C16 N6 C18B 102.7(5) . . ?
C14 N6 C18B 128.6(6) . . ?
C18A N6 C18B 32.2(5) . . ?
C16 N6 H4 114.2(6) . . ?
C14 N6 H4 112.2(6) . . ?
C18A N6 H4 102.9(7) . . ?
C18B N6 H4 84.9(9) . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C6 N2 O1 121.1(3) . . ?
C6 N2 Co1 116.6(3) . . ?
O1 N2 Co1 122.3(2) . . ?
N2 C6 C7 113.0(4) . . ?
N2 C6 C8 124.7(4) . . ?
C7 C6 C8 122.3(4) . . ?
C1 C2 C3 120.1(4) . . ?
C1 C2 H2B 119.9 . . ?
C3 C2 H2B 119.9 . . ?
C7 N3 O2 120.5(3) . . ?
C7 N3 Co1 116.8(3) . . ?
O2 N3 Co1 122.6(2) . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C5 C4 C3 120.3(4) . . ?
C5 C4 H4B 119.8 . . ?
C3 C4 H4B 119.8 . . ?
C7 C9 H11A 109.5 . . ?
C7 C9 H11B 109.5 . . ?
H11A C9 H11B 109.5 . . ?
C7 C9 H11C 109.5 . . ?
H11A C9 H11C 109.5 . . ?
H11B C9 H11C 109.5 . . ?
C6 C8 H10A 109.5 . . ?
C6 C8 H10B 109.5 . . ?
H10A C8 H10B 109.5 . . ?
C6 C8 H10C 109.5 . . ?
H10A C8 H10C 109.5 . . ?
H10B C8 H10C 109.5 . . ?
C15B C14 N6 121.8(6) . . ?
C15B C14 C15A 22.6(8) . . ?
N6 C14 C15A 102.9(7) . . ?
C15B C14 H14A 91.4 . . ?
N6 C14 H14A 111.2 . . ?
C15A C14 H14A 111.2 . . ?
C15B C14 H14B 110.2 . . ?
N6 C14 H14B 111.2 . . ?
C15A C14 H14B 111.2 . . ?
H14A C14 H14B 109.1 . . ?
C14 C15A H15A 109.5 . . ?
C14 C15A H15B 109.5 . . ?
H15A C15A H15B 109.5 . . ?
C14 C15A H15C 109.5 . . ?
H15A C15A H15C 109.5 . . ?
H15B C15A H15C 109.5 . . ?
C14 C15B H15D 109.5 . . ?
C14 C15B H15E 109.5 . . ?
H15D C15B H15E 109.5 . . ?
C14 C15B H15F 109.5 . . ?
H15D C15B H15F 109.5 . . ?
H15E C15B H15F 109.5 . . ?
N6 C16 C17 112.3(5) . . ?
N6 C16 H16A 109.2 . . ?
C17 C16 H16A 109.2 . . ?
N6 C16 H16B 109.2 . . ?
C17 C16 H16B 109.2 . . ?
H16A C16 H16B 107.9 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19A C18A N6 105.5(8) . . ?
C19A C18A H18A 110.6 . . ?
N6 C18A H18A 110.6 . . ?
C19A C18A H18B 110.6 . . ?
N6 C18A H18B 110.6 . . ?
H18A C18A H18B 108.8 . . ?
C18A C19A H19A 109.5 . . ?
C18A C19A H19B 109.5 . . ?
H19A C19A H19B 109.5 . . ?
C18A C19A H19C 109.5 . . ?
H19A C19A H19C 109.5 . . ?
H19B C19A H19C 109.5 . . ?
C19B C18B N6 105.6(10) . . ?
C19B C18B H18C 110.6 . . ?
N6 C18B H18C 110.6 . . ?
C19B C18B H18D 110.6 . . ?
N6 C18B H18D 110.6 . . ?
H18C C18B H18D 108.7 . . ?
C18B C19B H19D 109.5 . . ?
C18B C19B H19E 109.5 . . ?
H19D C19B H19E 109.5 . . ?
C18B C19B H19F 109.5 . . ?
H19D C19B H19F 109.5 . . ?
H19E C19B H19F 109.5 . . ?
C21 O8 H8 109.5 . . ?
O8 C21 H21A 109.5 . . ?
O8 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
O8 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
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 N5 1.876(3) . ?
Co1 N4 1.886(3) . ?
Co1 N2 1.896(3) . ?
Co1 N3 1.901(3) . ?
Co1 N1 1.955(3) . ?
Co1 Cl1 2.2188(14) . ?
P1 O5 1.492(3) . ?
P1 O6 1.505(3) . ?
P1 O7 1.566(3) . ?
P1 C3 1.833(4) . ?
N1 C5 1.340(5) . ?
N1 C1 1.350(5) . ?
O2 N3 1.351(4) . ?
O7 H3 0.8400 . ?
O4 N5 1.342(4) . ?
O1 N2 1.349(4) . ?
O1 H1 0.85(2) . ?
O3 N4 1.330(4) . ?
O3 H2 0.86(2) . ?
C5 C4 1.377(6) . ?
C5 H5A 0.9500 . ?
C11 N5 1.299(5) . ?
C11 C10 1.463(5) . ?
C11 C13 1.486(5) . ?
C3 C2 1.384(5) . ?
C3 C4 1.385(6) . ?
C1 C2 1.368(5) . ?
C1 H1B 0.9500 . ?
N4 C10 1.293(5) . ?
C10 C12 1.499(5) . ?
C7 N3 1.290(5) . ?
C7 C6 1.469(6) . ?
C7 C9 1.499(5) . ?
N6 C16 1.456(6) . ?
N6 C14 1.480(6) . ?
N6 C18A 1.597(10) . ?
N6 C18B 1.607(11) . ?
N6 H4 0.887(19) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
N2 C6 1.292(5) . ?
C6 C8 1.495(5) . ?
C2 H2B 0.9500 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C4 H4B 0.9500 . ?
C9 H11A 0.9800 . ?
C9 H11B 0.9800 . ?
C9 H11C 0.9800 . ?
C8 H10A 0.9800 . ?
C8 H10B 0.9800 . ?
C8 H10C 0.9800 . ?
C14 C15B 1.47(2) . ?
C14 C15A 1.53(2) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15A H15A 0.9800 . ?
C15A H15B 0.9800 . ?
C15A H15C 0.9800 . ?
C15B H15D 0.9800 . ?
C15B H15E 0.9800 . ?
C15B H15F 0.9800 . ?
C16 C17 1.459(8) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18A C19A 1.549(14) . ?
C18A H18A 0.9900 . ?
C18A H18B 0.9900 . ?
C19A H19A 0.9800 . ?
C19A H19B 0.9800 . ?
C19A H19C 0.9800 . ?
C18B C19B 1.571(19) . ?
C18B H18C 0.9900 . ?
C18B H18D 0.9900 . ?
C19B H19D 0.9800 . ?
C19B H19E 0.9800 . ?
C19B H19F 0.9800 . ?
O8 C21 1.352(9) . ?
O8 H8 0.8400 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
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
O7 H3 O6 0.84 1.71 2.543(4) 174.9 2_777
O8 H8 O5 0.84 2.02 2.791(6) 152.1 .
O3 H2 O2 0.86(2) 1.66(3) 2.487(4) 162(7) .
O3 H2 N3 0.86(2) 2.36(5) 2.977(5) 129(6) .
O1 H1 O4 0.85(2) 1.63(2) 2.474(4) 170(7) .
O1 H1 N5 0.85(2) 2.30(5) 2.981(4) 137(6) .
N6 H4 O5 0.887(19) 1.88(2) 2.734(5) 162.1(10) 1_455
