#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:19:42 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179241 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/61/4316114.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_4316114
loop_
_publ_author_name
'Nadia Marino'
'Anthony R. Vortherms'
'Amanda E. Hoffman'
'Robert P. Doyle'
_publ_section_title
;
 Expanding Monomeric Pyrophosphate Complexes beyond Platinum
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6790
_journal_page_last               6792
_journal_paper_doi               10.1021/ic1006007
_journal_volume                  49
_journal_year                    2010
_chemical_formula_moiety         'C48 H32 N8 Co2 O7 P2, 16(H2O)'
_chemical_formula_sum            'C48 H64 Co2 N8 O23 P2'
_chemical_formula_weight         1300.87
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_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                 106.294(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.852(3)
_cell_length_b                   21.431(4)
_cell_length_c                   21.406(4)
_cell_measurement_reflns_used    9881
_cell_measurement_temperature    98(2)
_cell_measurement_theta_max      28.19
_cell_measurement_theta_min      2.15
_cell_volume                     5659(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      98(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0559
_diffrn_reflns_av_sigmaI/netI    0.0466
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            48430
_diffrn_reflns_theta_full        26.39
_diffrn_reflns_theta_max         26.39
_diffrn_reflns_theta_min         1.90
_exptl_absorpt_coefficient_mu    0.731
_exptl_absorpt_correction_T_max  0.9784
_exptl_absorpt_correction_T_min  0.9175
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.527
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2704
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.966
_refine_diff_density_min         -0.491
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     844
_refine_ls_number_reflns         11558
_refine_ls_number_restraints     48
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0590
_refine_ls_R_factor_gt           0.0438
_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)+(0.0645P)²+3.0049P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1062
_refine_ls_wR_factor_ref         0.1157
_reflns_number_gt                9222
_reflns_number_total             11558
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic1006007_si_002_5.cif
_cod_data_source_block           5
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_cell_volume        5659.3(19)
_cod_original_sg_symbol_H-M      'P 1 21/n 1 '
_cod_database_code               4316114
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.35115(3) 0.216611(15) 0.393452(16) 0.01336(9) Uani 1 1 d . . .
Co2 Co 0.21398(3) 0.417255(15) 0.391982(16) 0.01343(9) Uani 1 1 d . . .
P1 P 0.31574(5) 0.30820(3) 0.50061(3) 0.01342(14) Uani 1 1 d . . .
P2 P 0.12088(5) 0.28198(3) 0.40183(3) 0.01296(14) Uani 1 1 d . . .
O1 O 0.38325(14) 0.25424(8) 0.48534(8) 0.0148(4) Uani 1 1 d . . .
O2 O 0.33863(14) 0.31974(8) 0.57247(8) 0.0163(4) Uani 1 1 d . . .
O3 O 0.32258(14) 0.36557(8) 0.46063(8) 0.0157(4) Uani 1 1 d . . .
O4 O 0.19036(14) 0.28535(8) 0.47751(8) 0.0147(4) Uani 1 1 d . . .
O5 O 0.19186(13) 0.24865(8) 0.36618(8) 0.0147(4) Uani 1 1 d . . .
O6 O 0.02118(14) 0.24519(8) 0.40302(8) 0.0163(4) Uani 1 1 d . . .
O7 O 0.09521(14) 0.34881(8) 0.37870(8) 0.0156(4) Uani 1 1 d . . .
N1 N 0.29983(17) 0.12790(10) 0.42150(10) 0.0164(4) Uani 1 1 d . . .
N2 N 0.49913(17) 0.15933(10) 0.41523(10) 0.0160(4) Uani 1 1 d . . .
C1 C 0.2047(2) 0.11322(12) 0.43068(13) 0.0191(6) Uani 1 1 d . . .
H1 H 0.1546 0.1458 0.4309 0.023 Uiso 1 1 calc R . .
C2 C 0.1754(2) 0.05189(13) 0.44000(13) 0.0210(6) Uani 1 1 d . . .
H2 H 0.1081 0.0435 0.4485 0.025 Uiso 1 1 calc R . .
C3 C 0.2439(2) 0.00423(12) 0.43687(12) 0.0184(5) Uani 1 1 d . . .
H3 H 0.2232 -0.0377 0.4413 0.022 Uiso 1 1 calc R . .
C4 C 0.3453(2) 0.01742(12) 0.42709(12) 0.0178(5) Uani 1 1 d . . .
C5 C 0.4232(2) -0.02924(12) 0.42417(13) 0.0202(6) Uani 1 1 d . . .
H5 H 0.4046 -0.0721 0.4251 0.024 Uiso 1 1 calc R . .
C6 C 0.5227(2) -0.01337(13) 0.42015(13) 0.0198(6) Uani 1 1 d . . .
H6 H 0.5730 -0.0452 0.4180 0.024 Uiso 1 1 calc R . .
C7 C 0.5534(2) 0.05059(12) 0.41908(12) 0.0173(5) Uani 1 1 d . . .
C8 C 0.6579(2) 0.06990(13) 0.41885(13) 0.0208(6) Uani 1 1 d . . .
H8 H 0.7126 0.0398 0.4198 0.025 Uiso 1 1 calc R . .
C9 C 0.6805(2) 0.13196(13) 0.41731(13) 0.0223(6) Uani 1 1 d . . .
H9 H 0.7511 0.1456 0.4177 0.027 Uiso 1 1 calc R . .
C10 C 0.5981(2) 0.17528(13) 0.41510(13) 0.0201(6) Uani 1 1 d . . .
H10 H 0.6144 0.2184 0.4134 0.024 Uiso 1 1 calc R . .
C11 C 0.4769(2) 0.09749(12) 0.41824(12) 0.0157(5) Uani 1 1 d . . .
C12 C 0.3706(2) 0.08050(12) 0.42188(12) 0.0160(5) Uani 1 1 d . . .
N3 N 0.33548(17) 0.18882(10) 0.29413(10) 0.0162(4) Uani 1 1 d . . .
N4 N 0.44046(17) 0.28769(10) 0.36029(10) 0.0157(4) Uani 1 1 d . . .
C13 C 0.2819(2) 0.14077(12) 0.26093(13) 0.0194(6) Uani 1 1 d . . .
H13 H 0.2448 0.1134 0.2823 0.023 Uiso 1 1 calc R . .
C14 C 0.2774(2) 0.12847(13) 0.19610(13) 0.0233(6) Uani 1 1 d . . .
H14 H 0.2359 0.0944 0.1739 0.028 Uiso 1 1 calc R . .
C15 C 0.3331(2) 0.16573(13) 0.16470(13) 0.0223(6) Uani 1 1 d . . .
H15 H 0.3300 0.1582 0.1205 0.027 Uiso 1 1 calc R . .
C16 C 0.3952(2) 0.21556(13) 0.19922(13) 0.0197(6) Uani 1 1 d . . .
C17 C 0.4614(2) 0.25477(13) 0.17204(13) 0.0233(6) Uani 1 1 d . . .
H17 H 0.4628 0.2483 0.1284 0.028 Uiso 1 1 calc R . .
C18 C 0.5217(2) 0.30079(13) 0.20740(14) 0.0238(6) Uani 1 1 d . . .
H18 H 0.5665 0.3255 0.1886 0.029 Uiso 1 1 calc R . .
C19 C 0.5196(2) 0.31309(12) 0.27280(13) 0.0195(6) Uani 1 1 d . . .
C20 C 0.5806(2) 0.36055(13) 0.31171(14) 0.0211(6) Uani 1 1 d . . .
H20 H 0.6285 0.3856 0.2957 0.025 Uiso 1 1 calc R . .
C21 C 0.5701(2) 0.37039(13) 0.37296(14) 0.0211(6) Uani 1 1 d . . .
H21 H 0.6116 0.4018 0.4001 0.025 Uiso 1 1 calc R . .
C22 C 0.4978(2) 0.33371(12) 0.39507(13) 0.0180(5) Uani 1 1 d . . .
H22 H 0.4892 0.3421 0.4369 0.022 Uiso 1 1 calc R . .
C23 C 0.4521(2) 0.27695(12) 0.30000(12) 0.0157(5) Uani 1 1 d . . .
C24 C 0.3920(2) 0.22578(12) 0.26366(12) 0.0166(5) Uani 1 1 d . . .
N5 N 0.17977(17) 0.47199(10) 0.46814(10) 0.0165(4) Uani 1 1 d . . .
N6 N 0.09171(17) 0.48401(10) 0.33934(10) 0.0167(4) Uani 1 1 d . . .
C25 C 0.2248(2) 0.46613(13) 0.53170(13) 0.0195(6) Uani 1 1 d . . .
H25 H 0.2737 0.4326 0.5467 0.023 Uiso 1 1 calc R . .
C26 C 0.2038(2) 0.50713(13) 0.57788(14) 0.0234(6) Uani 1 1 d . . .
H26 H 0.2393 0.5018 0.6229 0.028 Uiso 1 1 calc R . .
C27 C 0.1319(2) 0.55471(13) 0.55731(14) 0.0247(6) Uani 1 1 d . . .
H27 H 0.1165 0.5827 0.5880 0.030 Uiso 1 1 calc R . .
C28 C 0.0803(2) 0.56213(12) 0.49021(14) 0.0209(6) Uani 1 1 d . . .
C29 C 0.0019(2) 0.60948(13) 0.46450(15) 0.0263(6) Uani 1 1 d . . .
H29 H -0.0171 0.6383 0.4933 0.032 Uiso 1 1 calc R . .
C30 C -0.0460(2) 0.61393(13) 0.39962(16) 0.0267(6) Uani 1 1 d . . .
H30 H -0.0984 0.6456 0.3837 0.032 Uiso 1 1 calc R . .
C31 C -0.0188(2) 0.57174(13) 0.35470(15) 0.0227(6) Uani 1 1 d . . .
C32 C -0.0652(2) 0.57484(14) 0.28722(15) 0.0272(6) Uani 1 1 d . . .
H32 H -0.1184 0.6055 0.2689 0.033 Uiso 1 1 calc R . .
C33 C -0.0331(2) 0.53334(15) 0.24818(15) 0.0297(7) Uani 1 1 d . . .
H33 H -0.0641 0.5347 0.2024 0.036 Uiso 1 1 calc R . .
C34 C 0.0461(2) 0.48864(13) 0.27588(13) 0.0227(6) Uani 1 1 d . . .
H34 H 0.0680 0.4604 0.2478 0.027 Uiso 1 1 calc R . .
C35 C 0.0592(2) 0.52501(12) 0.37887(13) 0.0173(5) Uani 1 1 d . . .
C36 C 0.1079(2) 0.51964(12) 0.44740(13) 0.0173(5) Uani 1 1 d . . .
N7 N 0.34351(17) 0.48070(10) 0.38713(10) 0.0158(4) Uani 1 1 d . . .
N8 N 0.24457(17) 0.39341(10) 0.30072(10) 0.0151(4) Uani 1 1 d . . .
C37 C 0.3950(2) 0.52186(12) 0.43126(13) 0.0186(5) Uani 1 1 d . . .
H37 H 0.3765 0.5243 0.4712 0.022 Uiso 1 1 calc R . .
C38 C 0.4753(2) 0.56189(13) 0.42185(14) 0.0220(6) Uani 1 1 d . . .
H38 H 0.5111 0.5902 0.4551 0.026 Uiso 1 1 calc R . .
C39 C 0.5018(2) 0.55996(12) 0.36421(13) 0.0197(6) Uani 1 1 d . . .
H39 H 0.5549 0.5876 0.3567 0.024 Uiso 1 1 calc R . .
C40 C 0.4497(2) 0.51665(12) 0.31624(13) 0.0182(5) Uani 1 1 d . . .
C41 C 0.4737(2) 0.51007(13) 0.25533(13) 0.0213(6) Uani 1 1 d . . .
H41 H 0.5261 0.5367 0.2455 0.026 Uiso 1 1 calc R . .
C42 C 0.4234(2) 0.46670(13) 0.21138(13) 0.0207(6) Uani 1 1 d . . .
H42 H 0.4412 0.4631 0.1714 0.025 Uiso 1 1 calc R . .
C43 C 0.3432(2) 0.42600(12) 0.22448(13) 0.0175(5) Uani 1 1 d . . .
C44 C 0.2897(2) 0.37926(12) 0.18073(12) 0.0184(5) Uani 1 1 d . . .
H44 H 0.3044 0.3742 0.1399 0.022 Uiso 1 1 calc R . .
C45 C 0.2164(2) 0.34126(12) 0.19788(13) 0.0187(5) Uani 1 1 d . . .
H45 H 0.1797 0.3095 0.1691 0.022 Uiso 1 1 calc R . .
C46 C 0.1960(2) 0.34978(12) 0.25826(13) 0.0176(5) Uani 1 1 d . . .
H46 H 0.1451 0.3231 0.2695 0.021 Uiso 1 1 calc R . .
C47 C 0.3178(2) 0.43100(11) 0.28375(12) 0.0149(5) Uani 1 1 d . . .
C48 C 0.3713(2) 0.47762(12) 0.33051(12) 0.0152(5) Uani 1 1 d . . .
O1W O 0.81255(16) 0.28656(10) 0.36231(10) 0.0257(4) Uani 1 1 d D . .
O2W O 0.91829(18) 0.14186(10) 0.33707(11) 0.0332(5) Uani 1 1 d D . .
O3W O 0.00601(16) 0.22773(9) 0.52870(9) 0.0226(4) Uani 1 1 d D . .
O4W O 0.91275(17) 0.05533(10) 0.43158(11) 0.0316(5) Uani 1 1 d D . .
O5W O 0.89333(16) 0.37479(10) 0.29109(10) 0.0269(4) Uani 1 1 d D . .
O6W O 0.72731(18) 0.47167(11) 0.26273(11) 0.0335(5) Uani 1 1 d D . .
O7W O 0.63045(19) 0.44066(10) 0.12714(11) 0.0345(5) Uani 1 1 d D . .
O8W O 0.23085(18) 0.30148(10) 0.76142(11) 0.0309(5) Uani 1 1 d D . .
O9W O 0.30689(17) 0.13737(10) 0.65624(10) 0.0292(5) Uani 1 1 d D . .
O10W O 0.93781(18) 0.10843(10) 0.55273(10) 0.0307(5) Uani 1 1 d D . .
O11W O 0.20549(16) 0.25555(9) 0.63038(9) 0.0242(4) Uani 1 1 d D . .
O12W O 0.53085(16) 0.27584(9) 0.64804(10) 0.0255(4) Uani 1 1 d D . .
O13W O 0.44678(17) 0.16447(9) 0.58515(10) 0.0269(4) Uani 1 1 d D . .
O14W O 0.61826(17) 0.27387(13) 0.54307(11) 0.0405(6) Uani 1 1 d D . .
O15W O 0.06729(17) 0.17285(10) 0.26812(10) 0.0304(5) Uani 1 1 d D . .
O16W O 0.78885(17) 0.28990(11) 0.48836(10) 0.0341(5) Uani 1 1 d D . .
H1W H 0.795(2) 0.2917(16) 0.4023(9) 0.040 Uiso 1 1 d D . .
H2W H 0.8856(12) 0.2731(15) 0.3798(13) 0.040 Uiso 1 1 d D . .
H3W H 0.946(2) 0.1782(9) 0.3624(13) 0.040 Uiso 1 1 d D . .
H4W H 0.8508(15) 0.1596(13) 0.3122(13) 0.040 Uiso 1 1 d D . .
H5W H 0.022(2) 0.2311(16) 0.4885(7) 0.040 Uiso 1 1 d D . .
H6W H 0.0736(14) 0.2398(16) 0.5569(10) 0.040 Uiso 1 1 d D . .
H7W H 0.917(3) 0.0790(11) 0.3945(10) 0.040 Uiso 1 1 d D . .
H8W H 0.892(3) 0.0166(7) 0.4107(13) 0.040 Uiso 1 1 d D . .
H9W H 0.8589(19) 0.3478(13) 0.3142(14) 0.040 Uiso 1 1 d D . .
H10W H 0.9658(10) 0.3688(15) 0.3161(13) 0.040 Uiso 1 1 d D . .
H11W H 0.7922(15) 0.4481(14) 0.2691(13) 0.040 Uiso 1 1 d D . .
H12W H 0.696(2) 0.4622(15) 0.2181(6) 0.040 Uiso 1 1 d D . .
H13W H 0.6881(15) 0.4142(12) 0.1261(16) 0.040 Uiso 1 1 d D . .
H14W H 0.5717(15) 0.4184(13) 0.1003(14) 0.040 Uiso 1 1 d D . .
H15W H 0.231(3) 0.2837(12) 0.7213(8) 0.040 Uiso 1 1 d D . .
H16W H 0.241(3) 0.2655(9) 0.7876(11) 0.040 Uiso 1 1 d D . .
H17W H 0.3535(19) 0.1345(16) 0.6989(6) 0.040 Uiso 1 1 d D . .
H18W H 0.3596(18) 0.1431(16) 0.6334(11) 0.040 Uiso 1 1 d D . .
H19W H 0.956(3) 0.1494(6) 0.5432(14) 0.040 Uiso 1 1 d D . .
H20W H 0.931(3) 0.0904(12) 0.5111(8) 0.040 Uiso 1 1 d D . .
H21W H 0.244(2) 0.2178(8) 0.6417(16) 0.040 Uiso 1 1 d D . .
H22W H 0.256(2) 0.2766(12) 0.6125(15) 0.040 Uiso 1 1 d D . .
H23W H 0.4628(15) 0.2927(14) 0.6255(12) 0.040 Uiso 1 1 d D . .
H24W H 0.536(2) 0.2924(15) 0.6898(7) 0.040 Uiso 1 1 d D . .
H25W H 0.490(2) 0.1966(11) 0.6105(12) 0.040 Uiso 1 1 d D . .
H26W H 0.418(2) 0.1877(12) 0.5466(9) 0.040 Uiso 1 1 d D . .
H27W H 0.605(2) 0.2787(16) 0.5841(7) 0.040 Uiso 1 1 d D . .
H28W H 0.5468(13) 0.2637(16) 0.5183(11) 0.040 Uiso 1 1 d D . .
H29W H 0.110(2) 0.1978(13) 0.3026(11) 0.040 Uiso 1 1 d D . .
H30W H 0.0126(18) 0.1615(14) 0.2876(13) 0.040 Uiso 1 1 d D . .
H31W H 0.8489(15) 0.2667(14) 0.5130(14) 0.040 Uiso 1 1 d D . .
H32W H 0.7383(17) 0.2789(14) 0.5112(14) 0.040 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'
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
O1 Co1 O5 93.24(7) . . ?
O1 Co1 N4 93.19(8) . . ?
O5 Co1 N4 104.39(8) . . ?
O1 Co1 N1 94.27(8) . . ?
O5 Co1 N1 90.88(8) . . ?
N4 Co1 N1 162.59(8) . . ?
O1 Co1 N3 170.49(8) . . ?
O5 Co1 N3 90.12(7) . . ?
N4 Co1 N3 77.35(8) . . ?
N1 Co1 N3 94.57(8) . . ?
O1 Co1 N2 94.96(7) . . ?
O5 Co1 N2 165.20(8) . . ?
N4 Co1 N2 87.44(8) . . ?
N1 Co1 N2 76.26(8) . . ?
N3 Co1 N2 83.76(8) . . ?
O1 Co1 Co2 67.51(5) . . ?
O5 Co1 Co2 49.54(5) . . ?
N4 Co1 Co2 65.01(6) . . ?
N1 Co1 Co2 132.40(6) . . ?
N3 Co1 Co2 108.53(6) . . ?
N2 Co1 Co2 145.26(6) . . ?
O3 Co2 O7 92.46(7) . . ?
O3 Co2 N5 89.67(8) . . ?
O7 Co2 N5 100.95(7) . . ?
O3 Co2 N8 105.13(7) . . ?
O7 Co2 N8 91.28(7) . . ?
N5 Co2 N8 160.44(8) . . ?
O3 Co2 N7 89.75(8) . . ?
O7 Co2 N7 167.86(7) . . ?
N5 Co2 N7 90.99(8) . . ?
N8 Co2 N7 76.62(8) . . ?
O3 Co2 N6 166.01(7) . . ?
O7 Co2 N6 89.84(8) . . ?
N5 Co2 N6 76.35(8) . . ?
N8 Co2 N6 88.60(8) . . ?
N7 Co2 N6 90.88(8) . . ?
O3 Co2 Co1 46.57(5) . . ?
O7 Co2 Co1 67.06(5) . . ?
N5 Co2 Co1 131.11(6) . . ?
N8 Co2 Co1 67.78(6) . . ?
N7 Co2 Co1 106.56(6) . . ?
N6 Co2 Co1 145.57(6) . . ?
O2 P1 O3 114.76(10) . . ?
O2 P1 O1 112.45(10) . . ?
O3 P1 O1 111.43(10) . . ?
O2 P1 O4 104.72(10) . . ?
O3 P1 O4 106.43(10) . . ?
O1 P1 O4 106.27(10) . . ?
O6 P2 O7 112.92(10) . . ?
O6 P2 O5 113.21(10) . . ?
O7 P2 O5 112.61(10) . . ?
O6 P2 O4 103.83(9) . . ?
O7 P2 O4 107.00(10) . . ?
O5 P2 O4 106.45(9) . . ?
P1 O1 Co1 121.68(10) . . ?
P1 O3 Co2 135.19(11) . . ?
P2 O4 P1 122.73(11) . . ?
P2 O5 Co1 134.03(10) . . ?
P2 O7 Co2 122.42(10) . . ?
C1 N1 C12 117.6(2) . . ?
C1 N1 Co1 128.08(18) . . ?
C12 N1 Co1 113.82(16) . . ?
C10 N2 C11 117.9(2) . . ?
C10 N2 Co1 129.21(18) . . ?
C11 N2 Co1 111.90(16) . . ?
N1 C1 C2 122.7(2) . . ?
N1 C1 H1 118.7 . . ?
C2 C1 H1 118.7 . . ?
C3 C2 C1 119.6(2) . . ?
C3 C2 H2 120.2 . . ?
C1 C2 H2 120.2 . . ?
C2 C3 C4 119.7(2) . . ?
C2 C3 H3 120.1 . . ?
C4 C3 H3 120.1 . . ?
C12 C4 C3 116.8(2) . . ?
C12 C4 C5 119.4(2) . . ?
C3 C4 C5 123.8(2) . . ?
C6 C5 C4 121.0(2) . . ?
C6 C5 H5 119.5 . . ?
C4 C5 H5 119.5 . . ?
C5 C6 C7 121.0(2) . . ?
C5 C6 H6 119.5 . . ?
C7 C6 H6 119.5 . . ?
C11 C7 C8 117.1(2) . . ?
C11 C7 C6 119.4(2) . . ?
C8 C7 C6 123.4(2) . . ?
C9 C8 C7 119.8(2) . . ?
C9 C8 H8 120.1 . . ?
C7 C8 H8 120.1 . . ?
C8 C9 C10 118.9(3) . . ?
C8 C9 H9 120.5 . . ?
C10 C9 H9 120.5 . . ?
N2 C10 C9 123.4(3) . . ?
N2 C10 H10 118.3 . . ?
C9 C10 H10 118.3 . . ?
N2 C11 C7 122.9(2) . . ?
N2 C11 C12 117.7(2) . . ?
C7 C11 C12 119.4(2) . . ?
N1 C12 C4 123.4(2) . . ?
N1 C12 C11 117.0(2) . . ?
C4 C12 C11 119.6(2) . . ?
C13 N3 C24 117.5(2) . . ?
C13 N3 Co1 129.12(17) . . ?
C24 N3 Co1 113.37(17) . . ?
C22 N4 C23 117.8(2) . . ?
C22 N4 Co1 127.33(18) . . ?
C23 N4 Co1 113.92(17) . . ?
N3 C13 C14 123.2(2) . . ?
N3 C13 H13 118.4 . . ?
C14 C13 H13 118.4 . . ?
C15 C14 C13 119.7(3) . . ?
C15 C14 H14 120.1 . . ?
C13 C14 H14 120.1 . . ?
C14 C15 C16 118.8(2) . . ?
C14 C15 H15 120.6 . . ?
C16 C15 H15 120.6 . . ?
C24 C16 C15 117.5(2) . . ?
C24 C16 C17 119.4(3) . . ?
C15 C16 C17 123.0(2) . . ?
C18 C17 C16 121.0(2) . . ?
C18 C17 H17 119.5 . . ?
C16 C17 H17 119.5 . . ?
C17 C18 C19 121.2(2) . . ?
C17 C18 H18 119.4 . . ?
C19 C18 H18 119.4 . . ?
C23 C19 C20 117.4(2) . . ?
C23 C19 C18 119.1(3) . . ?
C20 C19 C18 123.5(2) . . ?
C21 C20 C19 119.3(2) . . ?
C21 C20 H20 120.3 . . ?
C19 C20 H20 120.3 . . ?
C20 C21 C22 119.4(3) . . ?
C20 C21 H21 120.3 . . ?
C22 C21 H21 120.3 . . ?
N4 C22 C21 123.0(2) . . ?
N4 C22 H22 118.5 . . ?
C21 C22 H22 118.5 . . ?
N4 C23 C19 123.0(2) . . ?
N4 C23 C24 117.2(2) . . ?
C19 C23 C24 119.8(2) . . ?
N3 C24 C16 123.1(2) . . ?
N3 C24 C23 117.6(2) . . ?
C16 C24 C23 119.3(2) . . ?
C25 N5 C36 117.7(2) . . ?
C25 N5 Co2 127.03(18) . . ?
C36 N5 Co2 115.15(17) . . ?
C34 N6 C35 117.6(2) . . ?
C34 N6 Co2 128.66(18) . . ?
C35 N6 Co2 113.71(17) . . ?
N5 C25 C26 123.2(3) . . ?
N5 C25 H25 118.4 . . ?
C26 C25 H25 118.4 . . ?
C27 C26 C25 119.2(3) . . ?
C27 C26 H26 120.4 . . ?
C25 C26 H26 120.4 . . ?
C26 C27 C28 119.6(2) . . ?
C26 C27 H27 120.2 . . ?
C28 C27 H27 120.2 . . ?
C36 C28 C27 117.3(3) . . ?
C36 C28 C29 119.3(3) . . ?
C27 C28 C29 123.5(3) . . ?
C30 C29 C28 120.9(3) . . ?
C30 C29 H29 119.6 . . ?
C28 C29 H29 119.6 . . ?
C29 C30 C31 121.2(3) . . ?
C29 C30 H30 119.4 . . ?
C31 C30 H30 119.4 . . ?
C32 C31 C35 117.7(3) . . ?
C32 C31 C30 123.3(3) . . ?
C35 C31 C30 119.0(3) . . ?
C33 C32 C31 119.2(3) . . ?
C33 C32 H32 120.4 . . ?
C31 C32 H32 120.4 . . ?
C32 C33 C34 119.7(3) . . ?
C32 C33 H33 120.1 . . ?
C34 C33 H33 120.1 . . ?
N6 C34 C33 123.0(3) . . ?
N6 C34 H34 118.5 . . ?
C33 C34 H34 118.5 . . ?
N6 C35 C31 122.7(2) . . ?
N6 C35 C36 117.6(2) . . ?
C31 C35 C36 119.7(2) . . ?
N5 C36 C28 122.9(2) . . ?
N5 C36 C35 117.1(2) . . ?
C28 C36 C35 120.0(2) . . ?
C37 N7 C48 117.7(2) . . ?
C37 N7 Co2 128.17(18) . . ?
C48 N7 Co2 114.13(16) . . ?
C46 N8 C47 117.3(2) . . ?
C46 N8 Co2 127.93(17) . . ?
C47 N8 Co2 114.56(16) . . ?
N7 C37 C38 123.1(2) . . ?
N7 C37 H37 118.4 . . ?
C38 C37 H37 118.4 . . ?
C39 C38 C37 119.4(2) . . ?
C39 C38 H38 120.3 . . ?
C37 C38 H38 120.3 . . ?
C38 C39 C40 119.3(2) . . ?
C38 C39 H39 120.4 . . ?
C40 C39 H39 120.4 . . ?
C39 C40 C48 117.2(2) . . ?
C39 C40 C41 123.4(2) . . ?
C48 C40 C41 119.4(2) . . ?
C42 C41 C40 121.3(2) . . ?
C42 C41 H41 119.3 . . ?
C40 C41 H41 119.3 . . ?
C41 C42 C43 120.7(2) . . ?
C41 C42 H42 119.6 . . ?
C43 C42 H42 119.6 . . ?
C47 C43 C44 117.5(2) . . ?
C47 C43 C42 119.5(2) . . ?
C44 C43 C42 122.9(2) . . ?
C45 C44 C43 119.2(2) . . ?
C45 C44 H44 120.4 . . ?
C43 C44 H44 120.4 . . ?
C44 C45 C46 119.3(2) . . ?
C44 C45 H45 120.3 . . ?
C46 C45 H45 120.3 . . ?
N8 C46 C45 123.3(2) . . ?
N8 C46 H46 118.4 . . ?
C45 C46 H46 118.4 . . ?
N8 C47 C43 123.4(2) . . ?
N8 C47 C48 117.0(2) . . ?
C43 C47 C48 119.6(2) . . ?
N7 C48 C40 123.3(2) . . ?
N7 C48 C47 117.3(2) . . ?
C40 C48 C47 119.4(2) . . ?
H1W O1W H2W 97.7(12) . . ?
H3W O2W H4W 97.2(12) . . ?
H5W O3W H6W 99.3(13) . . ?
H7W O4W H8W 98.4(12) . . ?
H9W O5W H10W 98.7(13) . . ?
H11W O6W H12W 98.0(12) . . ?
H13W O7W H14W 100.5(13) . . ?
H15W O8W H16W 100.1(13) . . ?
H17W O9W H18W 99.0(13) . . ?
H19W O10W H20W 98.0(12) . . ?
H21W O11W H22W 98.1(12) . . ?
H23W O12W H24W 98.6(12) . . ?
H25W O13W H26W 98.1(12) . . ?
H27W O14W H28W 98.2(13) . . ?
H29W O15W H30W 98.5(12) . . ?
H31W O16W H32W 98.8(13) . . ?
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 O1 2.0577(17) . ?
Co1 O5 2.0816(17) . ?
Co1 N4 2.145(2) . ?
Co1 N1 2.152(2) . ?
Co1 N3 2.162(2) . ?
Co1 N2 2.201(2) . ?
Co1 Co2 4.6441(9) . ?
Co2 O3 2.0454(18) . ?
Co2 O7 2.0783(18) . ?
Co2 N5 2.152(2) . ?
Co2 N8 2.160(2) . ?
Co2 N7 2.174(2) . ?
Co2 N6 2.189(2) . ?
P1 O2 1.5033(18) . ?
P1 O3 1.5146(18) . ?
P1 O1 1.5350(18) . ?
P1 O4 1.6229(18) . ?
P2 O6 1.5108(18) . ?
P2 O7 1.5210(18) . ?
P2 O5 1.5218(17) . ?
P2 O4 1.6172(18) . ?
N1 C1 1.329(3) . ?
N1 C12 1.362(3) . ?
N2 C10 1.319(3) . ?
N2 C11 1.361(3) . ?
C1 C2 1.397(4) . ?
C1 H1 0.9500 . ?
C2 C3 1.363(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.405(4) . ?
C3 H3 0.9500 . ?
C4 C12 1.402(4) . ?
C4 C5 1.429(4) . ?
C5 C6 1.349(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.428(4) . ?
C6 H6 0.9500 . ?
C7 C11 1.403(4) . ?
C7 C8 1.406(4) . ?
C8 C9 1.364(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.399(4) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C12 1.437(4) . ?
N3 C13 1.329(3) . ?
N3 C24 1.358(3) . ?
N4 C22 1.327(3) . ?
N4 C23 1.360(3) . ?
C13 C14 1.398(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.368(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.412(4) . ?
C15 H15 0.9500 . ?
C16 C24 1.409(4) . ?
C16 C17 1.430(4) . ?
C17 C18 1.348(4) . ?
C17 H17 0.9500 . ?
C18 C19 1.432(4) . ?
C18 H18 0.9500 . ?
C19 C23 1.405(4) . ?
C19 C20 1.406(4) . ?
C20 C21 1.371(4) . ?
C20 H20 0.9500 . ?
C21 C22 1.398(4) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 C24 1.438(4) . ?
N5 C25 1.327(3) . ?
N5 C36 1.365(3) . ?
N6 C34 1.324(3) . ?
N6 C35 1.364(3) . ?
C25 C26 1.404(4) . ?
C25 H25 0.9500 . ?
C26 C27 1.364(4) . ?
C26 H26 0.9500 . ?
C27 C28 1.412(4) . ?
C27 H27 0.9500 . ?
C28 C36 1.406(4) . ?
C28 C29 1.428(4) . ?
C29 C30 1.355(4) . ?
C29 H29 0.9500 . ?
C30 C31 1.432(4) . ?
C30 H30 0.9500 . ?
C31 C32 1.401(4) . ?
C31 C35 1.409(4) . ?
C32 C33 1.362(4) . ?
C32 H32 0.9500 . ?
C33 C34 1.402(4) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
C35 C36 1.429(4) . ?
N7 C37 1.326(3) . ?
N7 C48 1.358(3) . ?
N8 C46 1.331(3) . ?
N8 C47 1.363(3) . ?
C37 C38 1.399(4) . ?
C37 H37 0.9500 . ?
C38 C39 1.370(4) . ?
C38 H38 0.9500 . ?
C39 C40 1.407(4) . ?
C39 H39 0.9500 . ?
C40 C48 1.408(3) . ?
C40 C41 1.429(4) . ?
C41 C42 1.351(4) . ?
C41 H41 0.9500 . ?
C42 C43 1.437(4) . ?
C42 H42 0.9500 . ?
C43 C47 1.400(4) . ?
C43 C44 1.411(4) . ?
C44 C45 1.372(4) . ?
C44 H44 0.9500 . ?
C45 C46 1.400(4) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C47 C48 1.445(4) . ?
O1W H1W 0.948(10) . ?
O1W H2W 0.953(10) . ?
O2W H3W 0.958(10) . ?
O2W H4W 0.959(10) . ?
O3W H5W 0.943(10) . ?
O3W H6W 0.945(10) . ?
O4W H7W 0.955(10) . ?
O4W H8W 0.945(10) . ?
O5W H9W 0.947(10) . ?
O5W H10W 0.944(10) . ?
O6W H11W 0.951(10) . ?
O6W H12W 0.949(10) . ?
O7W H13W 0.938(10) . ?
O7W H14W 0.941(10) . ?
O8W H15W 0.942(10) . ?
O8W H16W 0.940(10) . ?
O9W H17W 0.944(10) . ?
O9W H18W 0.948(10) . ?
O10W H19W 0.948(10) . ?
O10W H20W 0.951(10) . ?
O11W H21W 0.946(10) . ?
O11W H22W 0.951(10) . ?
O12W H23W 0.945(10) . ?
O12W H24W 0.946(10) . ?
O13W H25W 0.951(10) . ?
O13W H26W 0.946(10) . ?
O14W H27W 0.948(10) . ?
O14W H28W 0.948(10) . ?
O15W H29W 0.952(10) . ?
O15W H30W 0.943(10) . ?
O16W H31W 0.945(10) . ?
O16W H32W 0.946(10) . ?
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
O1W H1W O16W 0.948(10) 1.868(13) 2.800(3) 167(3) .
O1W H2W O6 0.953(10) 1.776(10) 2.725(3) 173(3) 1_655
O2W H3W O6 0.958(10) 1.812(12) 2.756(3) 168(3) 1_655
O2W H4W O8W 0.959(10) 1.821(11) 2.777(3) 174(3) 4_665
O3W H5W O6 0.943(10) 1.852(11) 2.777(3) 166(3) .
O3W H6W O11W 0.945(10) 1.991(11) 2.921(3) 168(3) .
O4W H7W O2W 0.955(10) 1.828(12) 2.760(3) 165(3) .
O4W H8W O7W 0.945(10) 1.805(11) 2.745(3) 173(3) 2_645
O5W H9W O1W 0.947(10) 1.867(12) 2.804(3) 170(3) .
O5W H10W O7 0.944(10) 1.869(13) 2.798(3) 167(2) 1_655
O6W H11W O5W 0.951(10) 2.009(16) 2.916(3) 159(3) .
O6W H12W O7W 0.949(10) 1.947(10) 2.896(3) 178(3) .
O7W H13W O9W 0.938(10) 1.848(15) 2.745(3) 159(3) 4_665
O7W H14W O10W 0.941(10) 1.829(11) 2.750(3) 166(3) 4_565
O8W H15W O11W 0.942(10) 1.974(11) 2.904(3) 169(3) .
O8W H16W O1W 0.940(10) 1.955(16) 2.838(3) 156(3) 4_566
O9W H17W O5W 0.944(10) 1.904(13) 2.799(3) 157(2) 4_566
O9W H18W O13W 0.948(10) 1.784(11) 2.724(3) 171(3) .
O10W H19W O3W 0.948(10) 1.852(11) 2.797(3) 175(3) 1_655
O10W H20W O4W 0.951(10) 1.816(10) 2.767(3) 178(3) .
O11W H21W O9W 0.946(10) 1.890(11) 2.831(3) 173(3) .
O11W H22W O2 0.951(10) 1.800(10) 2.747(3) 174(3) .
O12W H23W O2 0.945(10) 1.776(10) 2.713(3) 171(3) .
O12W H24W O15W 0.946(10) 1.774(11) 2.713(3) 171(3) 4_666
O13W H25W O12W 0.951(10) 1.889(15) 2.804(3) 160(3) .
O13W H26W O1 0.946(10) 1.904(14) 2.820(3) 162(3) .
O14W H27W O12W 0.948(10) 1.873(15) 2.780(3) 159(2) .
O14W H28W O1 0.948(10) 2.031(14) 2.955(3) 164(3) .
O15W H29W O5 0.952(10) 1.827(10) 2.779(3) 177(3) .
O15W H30W O2W 0.943(10) 1.869(12) 2.806(3) 172(3) 1_455
O16W H31W O3W 0.945(10) 2.123(14) 2.993(3) 153(2) 1_655
O16W H32W O14W 0.946(10) 1.857(11) 2.782(3) 165(3) .
