#------------------------------------------------------------------------------
#$Date: 2016-03-25 09:21:20 +0100 (vie 25 de mar de 2016) $
#$Revision: 179748 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/44/7004452.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_7004452
loop_
_publ_author_name
'Chandrasekhar, Vadapalli'
'Azhakar, Ramachandran'
'Pandian, Balasubramanian Murugesa'
'Boomishankar, Ramamoorthy'
'Steiner, Alexander'
_publ_section_title
;
 A phosphorus-supported multisite coordination ligand containing three
 imidazolyl arms and its metalation behaviour. An unprecedented
 co-existence of mononuclear and macrocyclic dinuclear Zn(ii) complexes
 in the same unit cell of a crystalline lattice
;
_journal_issue                   43
_journal_name_full               'Dalton Transactions'
_journal_page_first              5962
_journal_page_last               5969
_journal_paper_doi               10.1039/b807074a
_journal_year                    2008
_chemical_formula_sum            'C15 H21 Co N14 O6 P S'
_chemical_formula_weight         615.42
_chemical_name_systematic
;
?
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            12
_cell_length_a                   13.207(3)
_cell_length_b                   17.697(4)
_cell_length_c                   30.929(7)
_cell_measurement_temperature    100(2)
_cell_volume                     7229(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker Smart Apex'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0455
_diffrn_reflns_av_sigmaI/netI    0.0598
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            37027
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.32
_exptl_absorpt_coefficient_mu    0.931
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.768
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            light-red
_exptl_crystal_density_diffrn    1.696
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             3780
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.513
_refine_diff_density_min         -1.716
_refine_diff_density_rms         0.169
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.49(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.967
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1026
_refine_ls_number_reflns         12543
_refine_ls_number_restraints     1636
_refine_ls_restrained_S_all      0.986
_refine_ls_R_factor_all          0.1001
_refine_ls_R_factor_gt           0.0945
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0512P)²+146.8356P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2178
_refine_ls_wR_factor_ref         0.2233
_reflns_number_gt                11689
_reflns_number_total             12543
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b807074a.txt
_cod_data_source_block           2
_cod_original_sg_symbol_H-M      P2(1)2(1)2(1)
_cod_database_code               7004452
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -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 0.78488(12) 0.71637(8) 0.14766(4) 0.0208(3) Uani 1 1 d . . .
S1 S 0.7913(3) 0.52369(17) 0.01437(10) 0.0414(8) Uani 1 1 d . . .
P1 P 0.78925(19) 0.59194(13) 0.06225(8) 0.0129(5) Uani 1 1 d . . .
C11 C 0.9779(8) 0.5395(6) 0.0818(3) 0.027(2) Uani 1 1 d U . .
H11A H 0.9693 0.5175 0.0530 0.040 Uiso 1 1 calc R . .
H11B H 0.9712 0.4997 0.1037 0.040 Uiso 1 1 calc R . .
H11C H 1.0451 0.5626 0.0840 0.040 Uiso 1 1 calc R . .
N12 N 0.9013(6) 0.5964(5) 0.0889(3) 0.0147(15) Uani 1 1 d U . .
N13 N 0.8981(6) 0.6330(5) 0.1283(2) 0.0125(14) Uani 1 1 d U . .
C14 C 0.9672(8) 0.6172(6) 0.1561(3) 0.0175(18) Uani 1 1 d U . .
H14 H 1.0189 0.5812 0.1504 0.021 Uiso 1 1 calc R . .
C15 C 0.9618(9) 0.6571(6) 0.1965(3) 0.0273(18) Uani 1 1 d U . .
N16 N 0.8868(8) 0.7101(6) 0.2006(3) 0.0317(18) Uani 1 1 d U . .
C17 C 0.8955(11) 0.7366(8) 0.2411(4) 0.040(2) Uani 1 1 d U . .
H17 H 0.8546 0.7748 0.2538 0.048 Uiso 1 1 calc R . .
N18 N 0.9744(9) 0.6988(6) 0.2613(3) 0.045(2) Uani 1 1 d U . .
H18 H 0.9948 0.7061 0.2880 0.054 Uiso 1 1 calc R . .
C19 C 1.0147(10) 0.6492(7) 0.2333(4) 0.036(2) Uani 1 1 d U . .
H19 H 1.0693 0.6155 0.2385 0.043 Uiso 1 1 calc R . .
C21 C 0.7606(11) 0.7021(7) 0.0015(4) 0.036(3) Uani 1 1 d U . .
H21A H 0.7537 0.6566 -0.0163 0.054 Uiso 1 1 calc R . .
H21B H 0.8234 0.7283 -0.0061 0.054 Uiso 1 1 calc R . .
H21C H 0.7028 0.7356 -0.0037 0.054 Uiso 1 1 calc R . .
N22 N 0.7631(6) 0.6807(5) 0.0470(2) 0.0150(16) Uani 1 1 d U . .
N23 N 0.7739(6) 0.7374(4) 0.0777(2) 0.0130(15) Uani 1 1 d U . .
C24 C 0.7765(8) 0.8062(5) 0.0664(3) 0.0199(18) Uani 1 1 d U . .
H24 H 0.7732 0.8209 0.0369 0.024 Uiso 1 1 calc R . .
C25 C 0.7846(10) 0.8601(6) 0.1005(4) 0.0328(19) Uani 1 1 d U . .
N26 N 0.8020(9) 0.8338(5) 0.1425(3) 0.0356(19) Uani 1 1 d U . .
C27 C 0.8110(11) 0.8941(7) 0.1684(4) 0.039(2) Uani 1 1 d U . .
H27 H 0.8207 0.8921 0.1988 0.047 Uiso 1 1 calc R . .
N28 N 0.8043(10) 0.9586(6) 0.1447(3) 0.044(2) Uani 1 1 d U . .
H28 H 0.8071 1.0051 0.1547 0.053 Uiso 1 1 calc R . .
C29 C 0.7922(12) 0.9378(7) 0.1017(4) 0.043(2) Uani 1 1 d U . .
H29 H 0.7897 0.9710 0.0776 0.052 Uiso 1 1 calc R . .
C31 C 0.6339(9) 0.5032(6) 0.0957(3) 0.027(2) Uani 1 1 d U . .
H31A H 0.6548 0.4719 0.0712 0.041 Uiso 1 1 calc R . .
H31B H 0.5637 0.5196 0.0916 0.041 Uiso 1 1 calc R . .
H31C H 0.6391 0.4738 0.1225 0.041 Uiso 1 1 calc R . .
N32 N 0.7003(6) 0.5700(5) 0.0986(3) 0.0182(16) Uani 1 1 d U . .
N33 N 0.6818(7) 0.6222(5) 0.1321(3) 0.0212(16) Uani 1 1 d U . .
C34 C 0.6058(8) 0.6119(6) 0.1573(3) 0.0244(19) Uani 1 1 d U . .
H34 H 0.5594 0.5713 0.1542 0.029 Uiso 1 1 calc R . .
C35 C 0.5979(9) 0.6692(7) 0.1913(4) 0.0318(19) Uani 1 1 d U . .
N36 N 0.6634(8) 0.7292(5) 0.1905(3) 0.0345(19) Uani 1 1 d U . .
C37 C 0.6367(11) 0.7695(7) 0.2246(4) 0.044(2) Uani 1 1 d U . .
H37 H 0.6690 0.8153 0.2328 0.052 Uiso 1 1 calc R . .
N38 N 0.5574(10) 0.7382(7) 0.2469(4) 0.051(2) Uani 1 1 d U . .
H38 H 0.5283 0.7567 0.2702 0.061 Uiso 1 1 calc R . .
C39 C 0.5326(11) 0.6735(8) 0.2263(4) 0.043(2) Uani 1 1 d U . .
H39 H 0.4813 0.6384 0.2341 0.051 Uiso 1 1 calc R . .
Co2 Co 0.26572(12) 0.78282(8) 0.18312(4) 0.0262(4) Uani 1 1 d . . .
S2 S 0.1915(2) 0.97296(18) 0.31342(9) 0.0293(6) Uani 1 1 d . . .
P2 P 0.2197(2) 0.90484(16) 0.26704(9) 0.0210(6) Uani 1 1 d . . .
C41 C 0.3873(13) 0.9909(8) 0.2535(5) 0.057(4) Uani 1 1 d U . .
H41A H 0.3594 1.0157 0.2792 0.086 Uiso 1 1 calc R . .
H41B H 0.3807 1.0246 0.2286 0.086 Uiso 1 1 calc R . .
H41C H 0.4590 0.9794 0.2584 0.086 Uiso 1 1 calc R . .
N42 N 0.3316(9) 0.9203(6) 0.2452(3) 0.041(2) Uani 1 1 d U . .
N43 N 0.3593(8) 0.8771(5) 0.2094(3) 0.0305(19) Uani 1 1 d U . .
C44 C 0.4382(9) 0.8937(6) 0.1873(4) 0.030(2) Uani 1 1 d U . .
H44 H 0.4838 0.9324 0.1959 0.036 Uiso 1 1 calc R . .
C45 C 0.4533(9) 0.8503(7) 0.1489(4) 0.0294(19) Uani 1 1 d U . .
N46 N 0.3828(8) 0.7926(6) 0.1406(3) 0.0361(19) Uani 1 1 d U . .
C47 C 0.4241(11) 0.7709(9) 0.1002(4) 0.048(2) Uani 1 1 d U . .
H47 H 0.3954 0.7314 0.0834 0.057 Uiso 1 1 calc R . .
N48 N 0.4990(9) 0.8059(7) 0.0883(4) 0.046(2) Uani 1 1 d U . .
H48 H 0.5320 0.7976 0.0641 0.055 Uiso 1 1 calc R . .
C49 C 0.5236(10) 0.8585(8) 0.1175(4) 0.038(2) Uani 1 1 d U . .
H49 H 0.5780 0.8936 0.1164 0.046 Uiso 1 1 calc R . .
C51 C 0.0556(13) 0.9659(9) 0.2255(5) 0.057(4) Uani 1 1 d U . .
H51A H 0.0595 0.9971 0.2516 0.086 Uiso 1 1 calc R . .
H51B H -0.0087 0.9384 0.2252 0.086 Uiso 1 1 calc R . .
H51C H 0.0598 0.9984 0.1999 0.086 Uiso 1 1 calc R . .
N52 N 0.1385(8) 0.9128(6) 0.2251(3) 0.037(2) Uani 1 1 d U . .
N53 N 0.1465(7) 0.8625(5) 0.1910(3) 0.0321(19) Uani 1 1 d U . .
C54 C 0.0775(9) 0.8647(7) 0.1604(4) 0.032(2) Uani 1 1 d U . .
H54 H 0.0224 0.8992 0.1601 0.039 Uiso 1 1 calc R . .
C55 C 0.0952(9) 0.8080(6) 0.1266(4) 0.0283(19) Uani 1 1 d U . .
N56 N 0.1646(7) 0.7596(6) 0.1322(3) 0.0293(18) Uani 1 1 d U . .
C57 C 0.1614(10) 0.7123(8) 0.0976(4) 0.042(2) Uani 1 1 d U . .
H57 H 0.2051 0.6704 0.0931 0.051 Uiso 1 1 calc R . .
N58 N 0.0881(8) 0.7335(6) 0.0710(3) 0.039(2) Uani 1 1 d U . .
H58 H 0.0721 0.7108 0.0466 0.046 Uiso 1 1 calc R . .
C59 C 0.0420(9) 0.7950(7) 0.0870(4) 0.033(2) Uani 1 1 d U . .
H59 H -0.0125 0.8231 0.0750 0.039 Uiso 1 1 calc R . .
C61 C 0.2336(11) 0.7939(8) 0.3262(4) 0.043(3) Uani 1 1 d U . .
H61A H 0.2133 0.8367 0.3443 0.065 Uiso 1 1 calc R . .
H61B H 0.3052 0.7823 0.3313 0.065 Uiso 1 1 calc R . .
H61C H 0.1923 0.7497 0.3335 0.065 Uiso 1 1 calc R . .
N62 N 0.2193(8) 0.8124(5) 0.2820(3) 0.0272(18) Uani 1 1 d U . .
N63 N 0.2428(6) 0.7605(5) 0.2521(3) 0.0206(16) Uani 1 1 d U . .
C64 C 0.2553(9) 0.6907(6) 0.2630(4) 0.028(2) Uani 1 1 d U . .
H64 H 0.2493 0.6751 0.2923 0.034 Uiso 1 1 calc R . .
C65 C 0.2780(12) 0.6388(8) 0.2302(5) 0.047(2) Uani 1 1 d U . .
N66 N 0.2999(11) 0.6670(7) 0.1897(4) 0.055(2) Uani 1 1 d U . .
C67 C 0.3422(14) 0.6115(9) 0.1637(6) 0.062(3) Uani 1 1 d U . .
H67 H 0.3653 0.6183 0.1349 0.074 Uiso 1 1 calc R . .
N68 N 0.3453(11) 0.5456(8) 0.1863(5) 0.066(3) Uani 1 1 d U . .
H68 H 0.3713 0.5023 0.1778 0.079 Uiso 1 1 calc R . .
C69 C 0.2948(14) 0.5621(9) 0.2291(5) 0.062(3) Uani 1 1 d U . .
H69 H 0.2779 0.5265 0.2509 0.074 Uiso 1 1 calc R . .
Co3 Co 0.29342(8) 0.21816(7) 0.01550(4) 0.0104(3) Uani 1 1 d . . .
S3 S 0.2414(5) 0.0264(2) 0.14734(10) 0.083(2) Uani 1 1 d . . .
P3 P 0.2609(3) 0.09621(17) 0.10079(9) 0.0397(9) Uani 1 1 d . . .
C71 C 0.4471(11) 0.0273(7) 0.0906(4) 0.036(3) Uani 1 1 d U . .
H71A H 0.4294 0.0025 0.1179 0.054 Uiso 1 1 calc R . .
H71B H 0.5153 0.0489 0.0928 0.054 Uiso 1 1 calc R . .
H71C H 0.4455 -0.0099 0.0671 0.054 Uiso 1 1 calc R . .
N72 N 0.3717(8) 0.0895(5) 0.0812(3) 0.0289(19) Uani 1 1 d U . .
N73 N 0.3926(7) 0.1281(5) 0.0426(3) 0.0198(16) Uani 1 1 d U . .
C74 C 0.4668(8) 0.1095(5) 0.0196(3) 0.0190(17) Uani 1 1 d U . .
H74 H 0.5145 0.0724 0.0284 0.023 Uiso 1 1 calc R . .
C75 C 0.4747(7) 0.1487(5) -0.0218(3) 0.0145(15) Uani 1 1 d U . .
N76 N 0.4030(5) 0.2008(4) -0.0326(2) 0.0095(14) Uani 1 1 d U . .
C77 C 0.4218(7) 0.2223(6) -0.0728(3) 0.0167(16) Uani 1 1 d U . .
H77 H 0.3830 0.2583 -0.0885 0.020 Uiso 1 1 calc R . .
N78 N 0.5036(6) 0.1860(5) -0.0884(3) 0.0217(16) Uani 1 1 d U . .
H78 H 0.5296 0.1912 -0.1145 0.026 Uiso 1 1 calc R . .
C79 C 0.5392(7) 0.1392(6) -0.0560(3) 0.0183(17) Uani 1 1 d U . .
H79 H 0.5967 0.1069 -0.0572 0.022 Uiso 1 1 calc R . .
C81 C 0.0974(11) 0.0247(7) 0.0607(4) 0.041(3) Uani 1 1 d U . .
H81A H 0.1080 -0.0087 0.0856 0.061 Uiso 1 1 calc R . .
H81B H 0.0990 -0.0051 0.0340 0.061 Uiso 1 1 calc R . .
H81C H 0.0314 0.0496 0.0634 0.061 Uiso 1 1 calc R . .
N82 N 0.1771(8) 0.0816(5) 0.0595(3) 0.0274(19) Uani 1 1 d U . .
N83 N 0.1748(7) 0.1332(5) 0.0258(3) 0.0212(16) Uani 1 1 d U . .
C84 C 0.1062(8) 0.1309(6) -0.0034(3) 0.0175(17) Uani 1 1 d U . .
H84 H 0.0550 0.0931 -0.0031 0.021 Uiso 1 1 calc R . .
C85 C 0.1097(7) 0.1877(5) -0.0367(3) 0.0148(16) Uani 1 1 d U . .
N86 N 0.1820(6) 0.2444(4) -0.0327(3) 0.0135(15) Uani 1 1 d U . .
C87 C 0.1676(6) 0.2889(6) -0.0671(3) 0.0135(16) Uani 1 1 d U . .
H87 H 0.2056 0.3333 -0.0731 0.016 Uiso 1 1 calc R . .
N88 N 0.0924(6) 0.2626(5) -0.0918(3) 0.0182(16) Uani 1 1 d U . .
H88 H 0.0705 0.2831 -0.1159 0.022 Uiso 1 1 calc R . .
C89 C 0.0556(7) 0.1983(5) -0.0730(3) 0.0167(17) Uani 1 1 d U . .
H89 H 0.0024 0.1673 -0.0836 0.020 Uiso 1 1 calc R . .
C91 C 0.2585(10) 0.2087(7) 0.1621(4) 0.038(3) Uani 1 1 d U . .
H91A H 0.2440 0.1652 0.1807 0.056 Uiso 1 1 calc R . .
H91B H 0.2114 0.2498 0.1689 0.056 Uiso 1 1 calc R . .
H91C H 0.3281 0.2258 0.1672 0.056 Uiso 1 1 calc R . .
N92 N 0.2466(8) 0.1865(5) 0.1158(3) 0.0290(19) Uani 1 1 d U . .
N93 N 0.2660(7) 0.2405(5) 0.0843(3) 0.0204(17) Uani 1 1 d U . .
C94 C 0.2805(7) 0.3111(5) 0.0964(3) 0.0139(16) Uani 1 1 d U . .
H94 H 0.2748 0.3267 0.1257 0.017 Uiso 1 1 calc R . .
C95 C 0.3050(6) 0.3623(5) 0.0626(3) 0.0066(14) Uani 1 1 d U . .
N96 N 0.3190(5) 0.3333(4) 0.0216(2) 0.0060(13) Uani 1 1 d U . .
C97 C 0.3425(7) 0.3912(5) -0.0030(3) 0.0149(17) Uani 1 1 d U . .
H97 H 0.3564 0.3883 -0.0331 0.018 Uiso 1 1 calc R . .
N98 N 0.3439(6) 0.4552(5) 0.0203(3) 0.0191(15) Uani 1 1 d U . .
H98 H 0.3592 0.5004 0.0104 0.023 Uiso 1 1 calc R . .
C99 C 0.3178(7) 0.4388(5) 0.0620(3) 0.0123(16) Uani 1 1 d U . .
H99 H 0.3102 0.4730 0.0855 0.015 Uiso 1 1 calc R . .
N1 N 0.0787(7) 0.6242(5) 0.3537(3) 0.030(2) Uani 1 1 d DU . .
O11 O 0.1098(6) 0.6043(4) 0.3900(2) 0.0293(17) Uani 1 1 d DU . .
O12 O 0.0294(7) 0.6832(5) 0.3486(3) 0.040(2) Uani 1 1 d DU . .
O13 O 0.1029(7) 0.5861(5) 0.3211(2) 0.0365(19) Uani 1 1 d DU . .
N2 N 0.0939(7) 0.3996(5) -0.1676(3) 0.032(2) Uani 1 1 d DU . .
O21 O 0.0744(8) 0.4578(5) -0.1894(3) 0.052(2) Uani 1 1 d DU . .
O22 O 0.1724(6) 0.3971(4) -0.1451(2) 0.0330(19) Uani 1 1 d DU . .
O23 O 0.0332(7) 0.3452(5) -0.1677(3) 0.046(2) Uani 1 1 d DU . .
N3 N 0.4485(7) 0.6306(4) 0.0193(2) 0.0244(18) Uani 1 1 d DU . .
O31 O 0.4292(6) 0.5910(3) -0.0132(2) 0.0230(15) Uani 1 1 d DU . .
O32 O 0.4863(7) 0.6952(4) 0.0142(3) 0.0346(19) Uani 1 1 d DU . .
O33 O 0.4285(7) 0.6067(4) 0.0565(2) 0.0347(19) Uani 1 1 d DU . .
N4 N 0.6265(8) 0.9054(5) -0.0010(3) 0.040(2) Uani 1 1 d DU . .
O41 O 0.6201(8) 0.9592(5) 0.0250(3) 0.053(2) Uani 1 1 d DU . .
O42 O 0.5663(7) 0.8511(5) 0.0045(3) 0.046(2) Uani 1 1 d DU . .
O43 O 0.6943(6) 0.9027(5) -0.0288(3) 0.043(2) Uani 1 1 d DU . .
N5 N 0.8827(9) 0.8926(5) 0.3188(3) 0.046(2) Uani 1 1 d DU . .
O51 O 0.9232(7) 0.8315(4) 0.3266(3) 0.042(2) Uani 1 1 d DU . .
O52 O 0.8735(7) 0.9404(5) 0.3482(3) 0.042(2) Uani 1 1 d DU . .
O53 O 0.8533(10) 0.9050(6) 0.2807(3) 0.069(3) Uani 1 1 d DU . .
N6 N 0.5606(15) 0.8794(9) 0.3252(7) 0.042(3) Uiso 0.50 1 d PDU A 1
O61 O 0.5480(7) 0.9294(5) 0.3516(3) 0.0419(19) Uani 1 1 d DU . .
O62 O 0.5065(7) 0.8209(5) 0.3242(3) 0.0440(19) Uani 1 1 d DU . .
O63 O 0.6410(10) 0.8874(9) 0.3042(5) 0.032(3) Uiso 0.50 1 d PDU A 1
N6' N 0.5458(19) 0.8842(9) 0.3200(5) 0.042(3) Uiso 0.50 1 d PDU A 2
O63' O 0.5564(14) 0.9017(10) 0.2808(4) 0.044(4) Uiso 0.50 1 d PDU A 2
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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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'
O O 0.0106 0.0060 '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
N36 Co1 N26 91.3(4) . . ?
N36 Co1 N16 90.2(4) . . ?
N26 Co1 N16 92.5(4) . . ?
N36 Co1 N13 140.5(3) . . ?
N26 Co1 N13 125.1(4) . . ?
N16 Co1 N13 75.0(3) . . ?
N36 Co1 N23 123.6(3) . . ?
N26 Co1 N23 76.4(3) . . ?
N16 Co1 N23 144.0(3) . . ?
N13 Co1 N23 83.7(3) . . ?
N36 Co1 N33 75.4(4) . . ?
N26 Co1 N33 143.0(4) . . ?
N16 Co1 N33 121.4(4) . . ?
N13 Co1 N33 81.5(3) . . ?
N23 Co1 N33 82.6(3) . . ?
N32 P1 N22 105.1(4) . . ?
N32 P1 N12 107.3(4) . . ?
N22 P1 N12 105.8(4) . . ?
N32 P1 S1 112.6(3) . . ?
N22 P1 S1 112.2(3) . . ?
N12 P1 S1 113.2(3) . . ?
N13 N12 C11 118.9(8) . . ?
N13 N12 P1 115.0(6) . . ?
C11 N12 P1 120.4(7) . . ?
C14 N13 N12 117.8(8) . . ?
C14 N13 Co1 116.7(7) . . ?
N12 N13 Co1 125.5(6) . . ?
N13 C14 C15 116.1(10) . . ?
C19 C15 N16 111.7(11) . . ?
C19 C15 C14 131.3(12) . . ?
N16 C15 C14 116.9(9) . . ?
C17 N16 C15 105.3(10) . . ?
C17 N16 Co1 139.0(9) . . ?
C15 N16 Co1 115.1(7) . . ?
N16 C17 N18 108.3(12) . . ?
C19 N18 C17 108.9(10) . . ?
N18 C19 C15 105.8(12) . . ?
N23 N22 C21 118.5(8) . . ?
N23 N22 P1 117.6(6) . . ?
C21 N22 P1 121.2(7) . . ?
C24 N23 N22 120.4(8) . . ?
C24 N23 Co1 115.7(7) . . ?
N22 N23 Co1 123.9(6) . . ?
N23 C24 C25 116.1(9) . . ?
C29 C25 N26 107.1(10) . . ?
C29 C25 C24 133.9(11) . . ?
N26 C25 C24 118.4(10) . . ?
C27 N26 C25 107.7(10) . . ?
C27 N26 Co1 138.9(9) . . ?
C25 N26 Co1 112.6(7) . . ?
N26 C27 N28 109.9(11) . . ?
C27 N28 C29 107.5(10) . . ?
C25 C29 N28 107.5(11) . . ?
N33 N32 C31 117.8(8) . . ?
N33 N32 P1 117.7(6) . . ?
C31 N32 P1 124.3(7) . . ?
C34 N33 N32 119.3(9) . . ?
C34 N33 Co1 117.2(8) . . ?
N32 N33 Co1 123.3(6) . . ?
N33 C34 C35 113.2(10) . . ?
N36 C35 C39 111.5(11) . . ?
N36 C35 C34 118.5(9) . . ?
C39 C35 C34 130.0(12) . . ?
C37 N36 C35 103.6(10) . . ?
C37 N36 Co1 140.2(10) . . ?
C35 N36 Co1 114.3(7) . . ?
N36 C37 N38 112.8(13) . . ?
C39 N38 C37 106.8(11) . . ?
N38 C39 C35 105.3(12) . . ?
N46 Co2 N56 90.9(4) . . ?
N46 Co2 N66 89.0(5) . . ?
N56 Co2 N66 91.1(4) . . ?
N46 Co2 N53 125.4(4) . . ?
N56 Co2 N53 75.2(4) . . ?
N66 Co2 N53 142.3(5) . . ?
N46 Co2 N63 138.5(4) . . ?
N56 Co2 N63 127.2(3) . . ?
N66 Co2 N63 76.1(4) . . ?
N53 Co2 N63 84.6(4) . . ?
N46 Co2 N43 75.6(4) . . ?
N56 Co2 N43 140.4(4) . . ?
N66 Co2 N43 125.0(5) . . ?
N53 Co2 N43 82.7(4) . . ?
N63 Co2 N43 81.7(3) . . ?
N42 P2 N52 103.9(6) . . ?
N42 P2 N62 105.9(6) . . ?
N52 P2 N62 106.6(5) . . ?
N42 P2 S2 112.2(4) . . ?
N52 P2 S2 113.6(4) . . ?
N62 P2 S2 113.7(3) . . ?
N43 N42 C41 118.3(10) . . ?
N43 N42 P2 118.1(8) . . ?
C41 N42 P2 121.1(9) . . ?
C44 N43 N42 120.8(10) . . ?
C44 N43 Co2 115.4(8) . . ?
N42 N43 Co2 123.7(7) . . ?
N43 C44 C45 115.7(11) . . ?
C49 C45 N46 113.6(11) . . ?
C49 C45 C44 129.4(12) . . ?
N46 C45 C44 116.8(10) . . ?
C45 N46 C47 96.0(11) . . ?
C45 N46 Co2 116.4(7) . . ?
C47 N46 Co2 147.1(9) . . ?
N48 C47 N46 116.1(13) . . ?
C47 N48 C49 110.2(13) . . ?
N48 C49 C45 104.1(13) . . ?
N53 N52 C51 118.9(10) . . ?
N53 N52 P2 118.9(7) . . ?
C51 N52 P2 122.0(9) . . ?
C54 N53 N52 118.5(10) . . ?
C54 N53 Co2 116.8(8) . . ?
N52 N53 Co2 124.7(7) . . ?
N53 C54 C55 112.4(11) . . ?
N56 C55 C59 111.4(11) . . ?
N56 C55 C54 118.7(10) . . ?
C59 C55 C54 129.8(11) . . ?
C55 N56 C57 106.6(10) . . ?
C55 N56 Co2 115.5(8) . . ?
C57 N56 Co2 136.8(9) . . ?
N58 C57 N56 109.8(13) . . ?
C57 N58 C59 109.4(11) . . ?
N58 C59 C55 102.9(10) . . ?
N63 N62 C61 118.3(9) . . ?
N63 N62 P2 118.1(7) . . ?
C61 N62 P2 119.0(8) . . ?
C64 N63 N62 120.3(9) . . ?
C64 N63 Co2 114.2(8) . . ?
N62 N63 Co2 125.4(6) . . ?
N63 C64 C65 117.7(11) . . ?
C69 C65 N66 107.6(14) . . ?
C69 C65 C64 134.3(14) . . ?
N66 C65 C64 117.7(12) . . ?
C65 N66 C67 110.7(13) . . ?
C65 N66 Co2 113.4(9) . . ?
C67 N66 Co2 135.9(11) . . ?
N68 C67 N66 108.7(15) . . ?
C67 N68 C69 105.7(13) . . ?
C65 C69 N68 106.5(14) . . ?
N96 Co3 N76 95.5(3) . . ?
N96 Co3 N86 87.8(3) . . ?
N76 Co3 N86 90.7(3) . . ?
N96 Co3 N93 76.3(3) . . ?
N76 Co3 N93 145.8(3) . . ?
N86 Co3 N93 121.5(3) . . ?
N96 Co3 N83 140.9(3) . . ?
N76 Co3 N83 119.7(3) . . ?
N86 Co3 N83 76.1(3) . . ?
N93 Co3 N83 82.2(3) . . ?
N96 Co3 N73 125.0(3) . . ?
N76 Co3 N73 75.9(3) . . ?
N86 Co3 N73 145.1(3) . . ?
N93 Co3 N73 82.0(3) . . ?
N83 Co3 N73 82.8(3) . . ?
N72 P3 N92 106.3(5) . . ?
N72 P3 N82 107.5(5) . . ?
N92 P3 N82 106.2(5) . . ?
N72 P3 S3 111.2(4) . . ?
N92 P3 S3 113.1(4) . . ?
N82 P3 S3 112.2(4) . . ?
N73 N72 C71 112.8(9) . . ?
N73 N72 P3 118.0(7) . . ?
C71 N72 P3 126.0(8) . . ?
C74 N73 N72 120.6(9) . . ?
C74 N73 Co3 115.7(7) . . ?
N72 N73 Co3 123.6(7) . . ?
N73 C74 C75 115.4(9) . . ?
N76 C75 C79 109.0(9) . . ?
N76 C75 C74 119.2(8) . . ?
C79 C75 C74 131.5(9) . . ?
C77 N76 C75 107.2(8) . . ?
C77 N76 Co3 138.9(6) . . ?
C75 N76 Co3 113.8(6) . . ?
N76 C77 N78 110.5(9) . . ?
C77 N78 C79 107.4(8) . . ?
C75 C79 N78 106.0(8) . . ?
N83 N82 C81 117.4(10) . . ?
N83 N82 P3 118.4(7) . . ?
C81 N82 P3 123.5(8) . . ?
C84 N83 N82 121.6(8) . . ?
C84 N83 Co3 115.2(6) . . ?
N82 N83 Co3 123.1(7) . . ?
N83 C84 C85 117.3(9) . . ?
C89 C85 N86 109.7(9) . . ?
C89 C85 C84 132.7(9) . . ?
N86 C85 C84 117.6(8) . . ?
C87 N86 C85 104.9(7) . . ?
C87 N86 Co3 141.1(6) . . ?
C85 N86 Co3 112.1(6) . . ?
N86 C87 N88 110.8(9) . . ?
C87 N88 C89 108.2(8) . . ?
C85 C89 N88 106.4(8) . . ?
N93 N92 C91 118.1(9) . . ?
N93 N92 P3 116.2(7) . . ?
C91 N92 P3 120.3(8) . . ?
C94 N93 N92 118.7(8) . . ?
C94 N93 Co3 114.9(6) . . ?
N92 N93 Co3 125.9(6) . . ?
N93 C94 C95 115.4(8) . . ?
C99 C95 N96 110.0(8) . . ?
C99 C95 C94 132.0(8) . . ?
N96 C95 C94 118.0(7) . . ?
C97 N96 C95 105.8(7) . . ?
C97 N96 Co3 138.9(6) . . ?
C95 N96 Co3 115.2(5) . . ?
N96 C97 N98 110.5(8) . . ?
C97 N98 C99 108.9(8) . . ?
C95 C99 N98 104.7(8) . . ?
O12 N1 O11 121.7(8) . . ?
O12 N1 O13 118.9(8) . . ?
O11 N1 O13 119.2(8) . . ?
O22 N2 O23 120.3(8) . . ?
O22 N2 O21 120.0(9) . . ?
O23 N2 O21 119.7(9) . . ?
O31 N3 O33 120.4(7) . . ?
O31 N3 O32 119.2(7) . . ?
O33 N3 O32 120.4(7) . . ?
O43 N4 O41 121.5(9) . . ?
O43 N4 O42 121.3(10) . . ?
O41 N4 O42 116.9(10) . . ?
O51 N5 O52 119.6(9) . . ?
O51 N5 O53 118.2(10) . . ?
O52 N5 O53 122.2(10) . . ?
O61 N6 O63 112.4(13) . . ?
O61 N6 O62 122.5(13) . . ?
O63 N6 O62 124.2(13) . . ?
N6 O61 N6' 12(2) . . ?
N6' O62 N6 12(2) . . ?
O62 N6' O63' 111.7(13) . . ?
O62 N6' O61 120.0(13) . . ?
O63' N6' O61 125.8(14) . . ?
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 N36 2.093(9) . ?
Co1 N26 2.097(10) . ?
Co1 N16 2.122(9) . ?
Co1 N13 2.184(8) . ?
Co1 N23 2.199(8) . ?
Co1 N33 2.205(9) . ?
S1 P1 1.911(4) . ?
P1 N32 1.672(8) . ?
P1 N22 1.676(8) . ?
P1 N12 1.696(8) . ?
C11 N12 1.443(13) . ?
N12 N13 1.382(11) . ?
N13 C14 1.286(12) . ?
C14 C15 1.436(14) . ?
C15 C19 1.344(16) . ?
C15 N16 1.369(16) . ?
N16 C17 1.343(15) . ?
C17 N18 1.388(17) . ?
N18 C19 1.342(17) . ?
C21 N22 1.459(13) . ?
N22 N23 1.388(11) . ?
N23 C24 1.268(13) . ?
C24 C25 1.427(15) . ?
C25 C29 1.379(17) . ?
C25 N26 1.398(15) . ?
N26 C27 1.340(15) . ?
C27 N28 1.359(16) . ?
N28 C29 1.387(16) . ?
C31 N32 1.474(13) . ?
N32 N33 1.408(12) . ?
N33 C34 1.283(13) . ?
C34 C35 1.466(16) . ?
C35 N36 1.370(16) . ?
C35 C39 1.384(16) . ?
N36 C37 1.321(15) . ?
C37 N38 1.371(17) . ?
N38 C39 1.352(19) . ?
Co2 N46 2.038(11) . ?
Co2 N56 2.104(9) . ?
Co2 N66 2.108(12) . ?
Co2 N53 2.128(10) . ?
Co2 N63 2.191(9) . ?
Co2 N43 2.229(9) . ?
S2 P2 1.910(4) . ?
P2 N42 1.647(11) . ?
P2 N52 1.690(9) . ?
P2 N62 1.699(9) . ?
C41 N42 1.474(17) . ?
N42 N43 1.394(13) . ?
N43 C44 1.280(15) . ?
C44 C45 1.428(16) . ?
C45 C49 1.352(17) . ?
C45 N46 1.406(16) . ?
N46 C47 1.414(17) . ?
C47 N48 1.224(19) . ?
N48 C49 1.337(17) . ?
C51 N52 1.443(17) . ?
N52 N53 1.385(14) . ?
N53 C54 1.314(14) . ?
C54 C55 1.467(17) . ?
C55 N56 1.266(15) . ?
C55 C59 1.431(15) . ?
N56 C57 1.361(16) . ?
C57 N58 1.324(17) . ?
N58 C59 1.342(16) . ?
C61 N62 1.419(15) . ?
N62 N63 1.340(13) . ?
N63 C64 1.291(14) . ?
C64 C65 1.403(18) . ?
C65 C69 1.37(2) . ?
C65 N66 1.377(19) . ?
N66 C67 1.39(2) . ?
C67 N68 1.36(2) . ?
N68 C69 1.51(2) . ?
Co3 N96 2.074(7) . ?
Co3 N76 2.098(7) . ?
Co3 N86 2.147(8) . ?
Co3 N93 2.193(8) . ?
Co3 N83 2.194(8) . ?
Co3 N73 2.226(8) . ?
S3 P3 1.915(4) . ?
P3 N72 1.588(11) . ?
P3 N92 1.674(10) . ?
P3 N82 1.711(10) . ?
C71 N72 1.513(15) . ?
N72 N73 1.404(12) . ?
N73 C74 1.256(14) . ?
C74 C75 1.458(14) . ?
C75 N76 1.363(12) . ?
C75 C79 1.369(14) . ?
N76 C77 1.325(12) . ?
C77 N78 1.347(13) . ?
N78 C79 1.385(13) . ?
C81 N82 1.457(14) . ?
N82 N83 1.386(12) . ?
N83 C84 1.280(13) . ?
C84 C85 1.441(14) . ?
C85 C89 1.344(13) . ?
C85 N86 1.391(11) . ?
N86 C87 1.335(12) . ?
C87 N88 1.336(12) . ?
N88 C89 1.366(13) . ?
C91 N92 1.495(14) . ?
N92 N93 1.389(12) . ?
N93 C94 1.318(13) . ?
C94 C95 1.421(13) . ?
C95 C99 1.364(12) . ?
C95 N96 1.380(11) . ?
N96 C97 1.313(12) . ?
C97 N98 1.342(12) . ?
N98 C99 1.367(12) . ?
N1 O12 1.240(9) . ?
N1 O11 1.246(9) . ?
N1 O13 1.254(9) . ?
N2 O22 1.249(9) . ?
N2 O23 1.253(10) . ?
N2 O21 1.257(9) . ?
N3 O31 1.252(8) . ?
N3 O33 1.254(9) . ?
N3 O32 1.258(8) . ?
N4 O43 1.243(10) . ?
N4 O41 1.248(10) . ?
N4 O42 1.258(10) . ?
N5 O51 1.231(10) . ?
N5 O52 1.250(10) . ?
N5 O53 1.258(10) . ?
N6 O61 1.216(12) . ?
N6 O63 1.253(13) . ?
N6 O62 1.257(12) . ?
O61 N6' 1.263(12) . ?
O62 N6' 1.240(13) . ?
N6' O63' 1.259(13) . ?
