#------------------------------------------------------------------------------
#$Date: 2016-04-04 14:40:13 +0300 (Mon, 04 Apr 2016) $
#$Revision: 181430 $
#$URL: svn://www.crystallography.net/cod/cif/4/12/49/4124944.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_4124944
loop_
_publ_author_name
'Ullman, Andrew M.'
'Brodsky, Casey N.'
'Li, Nancy'
'Zheng, Shao-Liang'
'Nocera, Daniel G.'
_publ_section_title
;
 Probing Edge Site Reactivity of Oxidic Cobalt Water Oxidation Catalysts.
;
_journal_issue                   12
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              4229
_journal_paper_doi               10.1021/jacs.6b00762
_journal_volume                  138
_journal_year                    2016
_chemical_formula_sum            'C160 H146 Cl11 Co10 N30 O102 P5'
_chemical_formula_weight         5255.16
_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_Hall           '-P 2yb'
_space_group_name_H-M_alt        'P 1 21/m 1'
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/6
_cell_angle_alpha                90
_cell_angle_beta                 105.046(5)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.602(4)
_cell_length_b                   34.516(11)
_cell_length_c                   24.963(8)
_cell_measurement_temperature    100(2)
_cell_volume                     11318(6)
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.984
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0687
_diffrn_reflns_av_unetI/netI     0.0594
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_k_min       -42
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            99078
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.871
_diffrn_reflns_theta_min         1.451
_exptl_absorpt_coefficient_mu    0.980
_exptl_crystal_density_diffrn    1.542
_exptl_crystal_F_000             5328
_refine_diff_density_max         1.433
_refine_diff_density_min         -0.806
_refine_diff_density_rms         0.140
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1904
_refine_ls_number_reflns         21997
_refine_ls_number_restraints     1649
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.1089
_refine_ls_R_factor_gt           0.0764
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1078P)²+53.7619P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2072
_refine_ls_wR_factor_ref         0.2280
_reflns_Friedel_coverage         0.000
_reflns_number_gt                15685
_reflns_number_total             21997
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja6b00762_si_002.cif
_cod_data_source_block           zsl
_cod_depositor_comments
'Adding full bibliography for 4124943--4124944.cif.'
_cod_database_code               4124944
_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.
;
_shelxl_version_number           2014/6
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -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_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
Cl1 Cl 0.29360(16) 0.40700(5) 0.02957(7) 0.0493(5) Uani 1 1 d D . . . .
O41 O 0.2041(5) 0.39270(17) 0.0427(2) 0.0657(17) Uani 1 1 d D . . . .
O42 O 0.2909(4) 0.44855(13) 0.0269(2) 0.0519(13) Uani 1 1 d D . . . .
O43 O 0.2983(6) 0.39171(19) -0.0236(2) 0.081(2) Uani 1 1 d D . . . .
O44 O 0.3826(4) 0.39511(15) 0.0718(2) 0.0538(14) Uani 1 1 d D . . . .
Cl2 Cl 0.2353(5) 0.5913(2) 0.0935(3) 0.0453(13) Uani 0.597(10) 1 d D . P A 1
O45 O 0.248(2) 0.5510(3) 0.1097(12) 0.051(3) Uani 0.597(10) 1 d D . P A 1
O46 O 0.1709(9) 0.5943(3) 0.0390(5) 0.053(3) Uani 0.597(10) 1 d D . P A 1
O47 O 0.3341(9) 0.6070(5) 0.0943(6) 0.062(4) Uani 0.597(10) 1 d D . P A 1
O48 O 0.1914(14) 0.6117(8) 0.1309(8) 0.080(5) Uani 0.597(10) 1 d D . P A 1
Cl2A Cl 0.2535(9) 0.5975(3) 0.1119(5) 0.0453(13) Uani 0.403(10) 1 d D . P A 2
O45A O 0.260(3) 0.5558(5) 0.1165(18) 0.051(3) Uani 0.403(10) 1 d D . P A 2
O46A O 0.1941(14) 0.6073(5) 0.0576(7) 0.053(3) Uani 0.403(10) 1 d D . P A 2
O47A O 0.3546(12) 0.6131(8) 0.1210(9) 0.062(4) Uani 0.403(10) 1 d D . P A 2
O48A O 0.205(2) 0.6125(13) 0.1518(11) 0.080(5) Uani 0.403(10) 1 d D . P A 2
Cl3 Cl 0.3398(2) 0.73966(8) 0.38214(11) 0.0322(10) Uani 0.5 1 d D . P B -1
O49 O 0.3249(6) 0.7429(8) 0.3229(3) 0.044(7) Uani 0.5 1 d D . P B -1
O50 O 0.4392(6) 0.7535(9) 0.4096(3) 0.050(4) Uani 0.5 1 d D . P B -1
O51 O 0.2642(8) 0.7617(4) 0.3999(4) 0.077(7) Uani 0.5 1 d D . P B -1
O52 O 0.3311(9) 0.6996(3) 0.3959(4) 0.059(3) Uani 0.5 1 d D . P B -1
Cl4 Cl 0.888(3) 0.6916(13) 0.5251(15) 0.045(2) Uani 0.046(3) 1 d D U P C -3
O53 O 0.816(5) 0.691(3) 0.4709(18) 0.048(3) Uani 0.046(3) 1 d D U P C -3
O54 O 0.837(5) 0.700(3) 0.567(2) 0.049(4) Uani 0.046(3) 1 d D U P C -3
O55 O 0.937(6) 0.6539(17) 0.535(4) 0.056(3) Uani 0.046(3) 1 d D U P C -3
O56 O 0.964(5) 0.720(2) 0.525(4) 0.067(4) Uani 0.046(3) 1 d D U P C -3
Cl4A Cl 0.1294(2) 0.2553(4) 0.46865(13) 0.045(2) Uani 0.454(3) 1 d D . P C -4
O53A O 0.2084(6) 0.2474(11) 0.5183(3) 0.048(3) Uani 0.454(3) 1 d D . P C -4
O54A O 0.1726(6) 0.2544(10) 0.4221(3) 0.049(4) Uani 0.454(3) 1 d D . P C -4
O55A O 0.0865(9) 0.2934(4) 0.4721(6) 0.056(3) Uani 0.454(3) 1 d D . P C -4
O56A O 0.0503(9) 0.2269(4) 0.4604(6) 0.067(4) Uani 0.454(3) 1 d D . P C -4
Cl5 Cl 0.5057(13) 0.7475(6) 0.6862(8) 0.0278(8) Uani 0.272(16) 1 d D U P D -1
O57 O 0.555(2) 0.7485(15) 0.7450(8) 0.030(4) Uani 0.272(16) 1 d D U P D -1
O58 O 0.4005(13) 0.7580(8) 0.6760(10) 0.035(4) Uani 0.272(16) 1 d D U P D -1
O59 O 0.513(2) 0.7088(5) 0.6642(12) 0.034(4) Uani 0.272(16) 1 d D U P D -1
O60 O 0.5549(19) 0.7744(6) 0.6576(10) 0.035(4) Uani 0.272(16) 1 d D U P D -1
Cl5A Cl 0.5067(15) 0.7500 0.6859(9) 0.0278(8) Uani 0.46(3) 2 d DS T P D 2
O57A O 0.539(3) 0.7565(12) 0.7449(9) 0.030(4) Uani 0.228(16) 1 d D . P D 2
O58A O 0.4094(16) 0.7663(8) 0.6621(13) 0.035(4) Uani 0.228(16) 1 d D . P D 2
O59A O 0.497(3) 0.7075(4) 0.6765(14) 0.034(4) Uani 0.228(16) 1 d D . P D 2
O60A O 0.5823(18) 0.7620(8) 0.6591(12) 0.035(4) Uani 0.228(16) 1 d D . P D 2
Cl6 Cl 0.69627(18) 0.7451(4) 0.94227(10) 0.0247(19) Uani 0.5 1 d D . P E -1
O61 O 0.6916(6) 0.7547(9) 0.8857(3) 0.028(5) Uani 0.5 1 d D . P E -1
O62 O 0.7945(5) 0.7551(9) 0.9776(3) 0.032(5) Uani 0.5 1 d D . P E -1
O63 O 0.6828(6) 0.7035(2) 0.9470(3) 0.0241(17) Uani 0.5 1 d D . P E -1
O64 O 0.6165(6) 0.7641(3) 0.9598(4) 0.044(3) Uani 0.5 1 d D . P E -1
Cl7 Cl 0.1443(3) 0.7484(5) 0.84567(14) 0.0371(10) Uani 0.381(2) 1 d D U P F -1
O65 O 0.0524(10) 0.7553(10) 0.8657(7) 0.081(5) Uani 0.381(2) 1 d D U P F -1
O66 O 0.1711(12) 0.7835(4) 0.8248(6) 0.045(4) Uani 0.381(2) 1 d D U P F -1
O67 O 0.2225(11) 0.7354(4) 0.8938(6) 0.082(5) Uani 0.381(2) 1 d D U P F -1
O68 O 0.1205(12) 0.7188(3) 0.8055(5) 0.067(4) Uani 0.381(2) 1 d D U P F -1
Cl7A Cl 0.0556(9) 0.7465(5) 0.8202(4) 0.0371(10) Uani 0.119(2) 1 d D . P F -2
O65A O 0.084(3) 0.7524(17) 0.8800(8) 0.081(5) Uani 0.119(2) 1 d D . P F -2
O66A O 0.055(3) 0.7824(7) 0.7924(16) 0.045(4) Uani 0.119(2) 1 d D . P F -2
O67A O -0.0469(16) 0.7302(10) 0.8047(18) 0.082(5) Uani 0.119(2) 1 d D . P F -2
O68A O 0.1205(12) 0.7188(3) 0.8055(5) 0.067(4) Uani 0.119(2) 1 d D . P F -2
Cl8 Cl 0.7779(2) 0.7500 0.24289(10) 0.0429(6) Uani 1 2 d DS T P . .
O69 O 0.6726(7) 0.7375(3) 0.2299(6) 0.086(5) Uani 0.5 1 d D . P G -1
O70 O 0.7898(10) 0.7820(3) 0.2805(5) 0.043(3) Uani 0.5 1 d D . P G -1
O71 O 0.8052(10) 0.7603(3) 0.1927(4) 0.075(5) Uani 0.5 1 d D . P G -1
O72 O 0.8427(10) 0.7187(3) 0.2691(6) 0.057(4) Uani 0.5 1 d D . P G -1
Cl9 Cl 0.75192(18) 0.2547(4) 0.88746(10) 0.0232(18) Uani 0.5 1 d D . P H -1
O73 O 0.8578(5) 0.2443(6) 0.9108(3) 0.019(4) Uani 0.5 1 d D . P H -1
O74 O 0.7186(6) 0.2414(3) 0.8315(3) 0.030(3) Uani 0.5 1 d D . P H -1
O75 O 0.7425(6) 0.2966(2) 0.8884(4) 0.032(2) Uani 0.5 1 d D . P H -1
O76 O 0.6920(6) 0.2391(2) 0.9220(3) 0.037(3) Uani 0.5 1 d D . P H -1
C1 C 0.2714(4) 0.53641(17) 0.8841(3) 0.0263(13) Uani 1 1 d . . . . .
H1 H 0.2290 0.5265 0.8505 0.032 Uiso 1 1 calc R U . . .
C2 C 0.3199(4) 0.51080(17) 0.9248(3) 0.0292(14) Uani 1 1 d . . . . .
H2 H 0.3115 0.4836 0.9195 0.035 Uiso 1 1 calc R U . . .
C3 C 0.3810(5) 0.52576(18) 0.9733(3) 0.0334(15) Uani 1 1 d . . . . .
H3 H 0.4126 0.5089 1.0028 0.040 Uiso 1 1 calc R U . . .
C4 C 0.3964(4) 0.56523(18) 0.9791(3) 0.0305(14) Uani 1 1 d . . . . .
H4 H 0.4410 0.5755 1.0117 0.037 Uiso 1 1 calc R U . . .
C5 C 0.3455(4) 0.58994(16) 0.9363(2) 0.0232(12) Uani 1 1 d . . . . .
C6 C 0.3532(4) 0.63433(17) 0.9387(2) 0.0251(12) Uani 1 1 d . . . . .
C7 C 0.3755(4) 0.65009(16) 0.8858(2) 0.0232(12) Uani 1 1 d . . . . .
C8 C 0.4574(4) 0.67441(17) 0.8849(3) 0.0305(14) Uani 1 1 d . . . . .
H8 H 0.5060 0.6807 0.9186 0.037 Uiso 1 1 calc R U . . .
C9 C 0.4679(4) 0.68926(17) 0.8356(3) 0.0318(15) Uani 1 1 d . . . . .
H9 H 0.5229 0.7061 0.8353 0.038 Uiso 1 1 calc R U . . .
C10 C 0.3981(5) 0.67962(17) 0.7865(3) 0.0317(14) Uani 1 1 d . . . . .
H10 H 0.4041 0.6897 0.7521 0.038 Uiso 1 1 calc R U . . .
C11 C 0.3189(4) 0.65472(16) 0.7888(3) 0.0244(12) Uani 1 1 d . . . . .
H11 H 0.2712 0.6473 0.7554 0.029 Uiso 1 1 calc R U . . .
C12 C 0.0715(4) 0.65281(15) 0.8990(2) 0.0185(11) Uani 1 1 d D . . . .
N3 N 0.1679(3) 0.63970(12) 0.89897(18) 0.0168(9) Uani 1 1 d D . . . .
C13 C 0.2478(4) 0.64962(15) 0.9408(2) 0.0220(12) Uani 1 1 d D . . . .
C14 C 0.2379(5) 0.67336(17) 0.9849(2) 0.0281(13) Uani 1 1 d D . . . .
H14A H 0.2960 0.6795 1.0141 0.034 Uiso 1 1 calc R U . . .
C15 C 0.1454(5) 0.68742(17) 0.9857(2) 0.0272(13) Uani 1 1 d D . . . .
H15A H 0.1383 0.7038 1.0151 0.033 Uiso 1 1 calc R U . . .
C16 C 0.0590(4) 0.67742(16) 0.9421(2) 0.0230(12) Uani 1 1 d D . . . .
C17 C -0.0379(4) 0.69182(16) 0.9415(2) 0.0254(13) Uani 1 1 d D . . . .
H17 H -0.0463 0.7093 0.9693 0.030 Uiso 1 1 calc R U . . .
C18 C -0.1193(4) 0.68038(17) 0.9005(3) 0.0276(13) Uani 1 1 d D . . . .
H18 H -0.1858 0.6891 0.9001 0.033 Uiso 1 1 calc R U . . .
C19 C -0.1047(4) 0.65550(15) 0.8585(2) 0.0213(12) Uani 1 1 d D . . . .
N4 N -0.0133(3) 0.64251(12) 0.85687(18) 0.0173(9) Uani 1 1 d D . . . .
C20 C -0.1129(4) 0.54182(17) 0.7972(3) 0.0279(13) Uani 1 1 d . . . . .
H20 H -0.0569 0.5302 0.7871 0.034 Uiso 1 1 calc R U . . .
C21 C -0.1872(5) 0.51838(18) 0.8085(3) 0.0324(14) Uani 1 1 d . . . . .
H21 H -0.1823 0.4910 0.8072 0.039 Uiso 1 1 calc R U . . .
C22 C -0.2697(5) 0.53618(19) 0.8221(3) 0.0326(14) Uani 1 1 d . . . . .
H22 H -0.3211 0.5209 0.8312 0.039 Uiso 1 1 calc R U . . .
C23 C -0.2763(4) 0.57609(19) 0.8222(3) 0.0303(14) Uani 1 1 d . . . . .
H23B H -0.3339 0.5884 0.8297 0.036 Uiso 1 1 calc R U . . .
C24 C -0.1993(4) 0.59793(17) 0.8115(2) 0.0242(12) Uani 1 1 d . . . . .
C25 C -0.1971(4) 0.64254(17) 0.8116(3) 0.0254(13) Uani 1 1 d D . . . .
N6 N -0.0959(4) 0.64568(15) 0.7436(2) 0.0272(10) Uani 0.55(2) 1 d D U P I 1
C26 C -0.1812(4) 0.65771(19) 0.7565(3) 0.0308(13) Uani 0.55(2) 1 d D U P I 1
C27 C -0.2424(12) 0.6865(5) 0.7248(7) 0.036(3) Uani 0.55(2) 1 d D U P I 1
H27 H -0.3007 0.6957 0.7350 0.043 Uiso 0.55(2) 1 calc R U P I 1
C28 C -0.2176(13) 0.7015(6) 0.6782(7) 0.040(3) Uani 0.55(2) 1 d D U P I 1
H28 H -0.2602 0.7203 0.6558 0.048 Uiso 0.55(2) 1 calc R U P I 1
C29 C -0.1303(13) 0.6888(6) 0.6647(6) 0.038(3) Uani 0.55(2) 1 d D U P I 1
H29 H -0.1118 0.6986 0.6332 0.046 Uiso 0.55(2) 1 calc R U P I 1
C30 C -0.0707(15) 0.6612(6) 0.6988(7) 0.033(3) Uani 0.55(2) 1 d D U P I 1
H30 H -0.0098 0.6529 0.6905 0.039 Uiso 0.55(2) 1 calc R U P I 1
N6A N -0.0959(4) 0.64568(15) 0.7436(2) 0.0272(10) Uani 0.45(2) 1 d D . P I 2
C26A C -0.1812(4) 0.65771(19) 0.7565(3) 0.0308(13) Uani 0.45(2) 1 d D . P I 2
C27A C -0.2543(14) 0.6778(7) 0.7163(8) 0.036(3) Uani 0.45(2) 1 d D . P I 2
H27A H -0.3179 0.6847 0.7227 0.043 Uiso 0.45(2) 1 calc R U P I 2
C28A C -0.2318(16) 0.6875(7) 0.6670(7) 0.040(3) Uani 0.45(2) 1 d D . P I 2
H28A H -0.2777 0.7034 0.6409 0.048 Uiso 0.45(2) 1 calc R U P I 2
C29A C -0.1435(16) 0.6746(7) 0.6549(7) 0.038(3) Uani 0.45(2) 1 d D . P I 2
H29A H -0.1300 0.6804 0.6203 0.046 Uiso 0.45(2) 1 calc R U P I 2
C30A C -0.0756(18) 0.6529(8) 0.6945(8) 0.033(3) Uani 0.45(2) 1 d D . P I 2
H30A H -0.0150 0.6432 0.6871 0.039 Uiso 0.45(2) 1 calc R U P I 2
C31 C 0.4358(4) 0.64673(18) 0.9905(3) 0.0316(14) Uani 1 1 d . . . . .
H31A H 0.4174 0.6376 1.0238 0.047 Uiso 1 1 calc R U . . .
H31B H 0.4413 0.6750 0.9915 0.047 Uiso 1 1 calc R U . . .
H31C H 0.5012 0.6354 0.9892 0.047 Uiso 1 1 calc R U . . .
C32 C -0.2977(4) 0.65802(19) 0.8205(3) 0.0333(15) Uani 1 1 d . . . . .
H32A H -0.3038 0.6502 0.8572 0.050 Uiso 1 1 calc R U . . .
H32B H -0.3550 0.6474 0.7919 0.050 Uiso 1 1 calc R U . . .
H32C H -0.2985 0.6864 0.8180 0.050 Uiso 1 1 calc R U . . .
N1 N 0.3087(3) 0.64105(12) 0.8371(2) 0.0201(10) Uani 1 1 d . . . . .
N2 N 0.2823(3) 0.57507(13) 0.8906(2) 0.0213(10) Uani 1 1 d . . . . .
N5 N -0.1179(3) 0.58067(14) 0.7999(2) 0.0238(10) Uani 1 1 d . . . . .
O1 O 0.2085(3) 0.57951(11) 0.77686(17) 0.0247(9) Uani 1 1 d . . . . .
O2 O 0.0154(3) 0.58185(13) 0.73315(17) 0.0309(10) Uani 1 1 d . . . . .
O3 O 0.1103(4) 0.51859(13) 0.7477(2) 0.0441(12) Uani 1 1 d . . . . .
H3A H 0.1156 0.5049 0.7208 0.066 Uiso 1 1 calc R U . . .
O4 O 0.1342(4) 0.56482(15) 0.6756(2) 0.0451(12) Uani 1 1 d . . . . .
O5 O 0.0836(3) 0.57791(10) 0.84082(16) 0.0196(8) Uani 1 1 d . . . . .
H5 H 0.0755 0.5542 0.8585 0.024 Uiso 1 1 d R U . . .
O6 O 0.1073(3) 0.64107(10) 0.78815(15) 0.0196(8) Uani 1 1 d . . . . .
H6 H 0.1163 0.6633 0.7675 0.023 Uiso 1 1 d R U . . .
P1 P 0.11754(13) 0.56262(5) 0.73294(7) 0.0293(4) Uani 1 1 d . . . . .
Co1 Co 0.19581(5) 0.60911(2) 0.83967(3) 0.01768(17) Uani 1 1 d . . . . .
Co2 Co -0.00629(5) 0.61169(2) 0.79338(3) 0.01999(18) Uani 1 1 d . . . . .
C41 C -0.0395(5) 0.34396(19) 0.7238(3) 0.0324(14) Uani 1 1 d . . . . .
H41 H -0.0229 0.3551 0.6924 0.039 Uiso 1 1 calc R U . . .
C42 C -0.1215(5) 0.3195(2) 0.7159(3) 0.0397(16) Uani 1 1 d . . . . .
H42 H -0.1612 0.3135 0.6796 0.048 Uiso 1 1 calc R U . . .
C43 C -0.1449(5) 0.3038(2) 0.7623(3) 0.0401(17) Uani 1 1 d . . . . .
H43 H -0.2018 0.2871 0.7581 0.048 Uiso 1 1 calc R U . . .
C44 C -0.0851(5) 0.31274(19) 0.8143(3) 0.0372(16) Uani 1 1 d . . . . .
H44 H -0.1003 0.3020 0.8463 0.045 Uiso 1 1 calc R U . . .
C45 C -0.0023(5) 0.33764(17) 0.8200(3) 0.0277(13) Uani 1 1 d . . . . .
C46 C 0.0679(5) 0.34978(17) 0.8756(3) 0.0294(14) Uani 1 1 d . . . . .
C47 C 0.0672(4) 0.39421(16) 0.8803(2) 0.0258(13) Uani 1 1 d . . . . .
C48 C 0.0379(5) 0.41386(19) 0.9217(3) 0.0382(16) Uani 1 1 d . . . . .
H48 H 0.0175 0.4000 0.9499 0.046 Uiso 1 1 calc R U . . .
C49 C 0.0384(5) 0.45425(19) 0.9219(3) 0.0359(15) Uani 1 1 d . . . . .
H49 H 0.0186 0.4683 0.9501 0.043 Uiso 1 1 calc R U . . .
C50 C 0.0685(4) 0.47364(17) 0.8798(2) 0.0252(13) Uani 1 1 d . . . . .
H50 H 0.0691 0.5012 0.8788 0.030 Uiso 1 1 calc R U . . .
C51 C 0.0973(4) 0.45243(16) 0.8398(2) 0.0243(12) Uani 1 1 d . . . . .
H51 H 0.1178 0.4656 0.8110 0.029 Uiso 1 1 calc R U . . .
C52 C 0.3155(4) 0.33892(16) 0.8366(2) 0.0244(12) Uani 1 1 d . . . . .
C53 C 0.1775(5) 0.33673(16) 0.8771(2) 0.0252(13) Uani 1 1 d . . . . .
C54 C 0.2309(5) 0.31276(18) 0.9197(3) 0.0335(15) Uani 1 1 d . . . . .
H54 H 0.1997 0.3038 0.9473 0.040 Uiso 1 1 calc R U . . .
C55 C 0.3280(5) 0.30233(17) 0.9213(3) 0.0338(15) Uani 1 1 d . . . . .
H55 H 0.3661 0.2867 0.9508 0.041 Uiso 1 1 calc R U . . .
C56 C 0.3717(5) 0.31485(17) 0.8791(3) 0.0307(14) Uani 1 1 d . . . . .
C57 C 0.4712(5) 0.30434(19) 0.8788(3) 0.0353(15) Uani 1 1 d . . . . .
H57 H 0.5111 0.2888 0.9079 0.042 Uiso 1 1 calc R U . . .
C58 C 0.5102(5) 0.31629(19) 0.8372(3) 0.0394(17) Uani 1 1 d . . . . .
H58 H 0.5771 0.3088 0.8366 0.047 Uiso 1 1 calc R U . . .
C59 C 0.4522(5) 0.33968(18) 0.7948(3) 0.0311(14) Uani 1 1 d . . . . .
C60 C 0.4103(5) 0.45515(19) 0.7447(3) 0.0334(15) Uani 1 1 d . . . . .
H60 H 0.3484 0.4680 0.7445 0.040 Uiso 1 1 calc R U . . .
C61 C 0.4963(6) 0.4766(2) 0.7453(3) 0.0435(18) Uani 1 1 d . . . . .
H61 H 0.4936 0.5041 0.7450 0.052 Uiso 1 1 calc R U . . .
C62 C 0.5862(6) 0.4577(2) 0.7463(3) 0.0489(19) Uani 1 1 d . . . . .
H62 H 0.6456 0.4721 0.7460 0.059 Uiso 1 1 calc R U . . .
C63 C 0.5892(5) 0.4175(2) 0.7479(3) 0.0447(18) Uani 1 1 d . . . . .
H63 H 0.6508 0.4041 0.7494 0.054 Uiso 1 1 calc R U . . .
C64 C 0.5010(5) 0.39745(19) 0.7471(3) 0.0336(15) Uani 1 1 d . . . . .
C65 C 0.4958(5) 0.35273(19) 0.7466(3) 0.0360(15) Uani 1 1 d . . . . .
N16 N 0.3275(4) 0.35509(15) 0.6808(2) 0.0299(12) Uani 0.63(2) 1 d D . P J 1
C66 C 0.4212(5) 0.33978(19) 0.6918(3) 0.0359(15) Uani 0.63(2) 1 d D . P J 1
C67 C 0.4430(10) 0.3103(4) 0.6581(6) 0.034(3) Uani 0.63(2) 1 d D . P J 1
H67 H 0.5077 0.2980 0.6673 0.041 Uiso 0.63(2) 1 calc R U P J 1
C68 C 0.3688(11) 0.2995(5) 0.6112(6) 0.044(4) Uani 0.63(2) 1 d D . P J 1
H68 H 0.3833 0.2807 0.5865 0.053 Uiso 0.63(2) 1 calc R U P J 1
C69 C 0.2732(12) 0.3162(5) 0.6005(6) 0.048(5) Uani 0.63(2) 1 d D . P J 1
H69 H 0.2215 0.3089 0.5685 0.057 Uiso 0.63(2) 1 calc R U P J 1
C70 C 0.2538(11) 0.3436(6) 0.6367(6) 0.030(5) Uani 0.63(2) 1 d D . P J 1
H70 H 0.1875 0.3544 0.6303 0.035 Uiso 0.63(2) 1 calc R U P J 1
N16A N 0.3275(4) 0.35509(15) 0.6808(2) 0.0299(12) Uani 0.37(2) 1 d D . P J 2
C66A C 0.4212(5) 0.33978(19) 0.6918(3) 0.0359(15) Uani 0.37(2) 1 d D . P J 2
C67A C 0.4518(18) 0.3213(7) 0.6489(8) 0.034(3) Uani 0.37(2) 1 d D . P J 2
H67A H 0.5207 0.3136 0.6541 0.041 Uiso 0.37(2) 1 calc R U P J 2
C68A C 0.382(2) 0.3144(8) 0.5991(9) 0.044(4) Uani 0.37(2) 1 d D . P J 2
H68A H 0.4000 0.2997 0.5710 0.053 Uiso 0.37(2) 1 calc R U P J 2
C69A C 0.284(2) 0.3291(9) 0.5901(10) 0.048(5) Uani 0.37(2) 1 d D . P J 2
H69A H 0.2339 0.3238 0.5566 0.057 Uiso 0.37(2) 1 calc R U P J 2
C70A C 0.2610(19) 0.3516(13) 0.6308(10) 0.030(5) Uani 0.37(2) 1 d D . P J 2
H70A H 0.1976 0.3648 0.6235 0.035 Uiso 0.37(2) 1 calc R U P J 2
C71 C 0.0332(6) 0.33155(19) 0.9239(3) 0.0396(17) Uani 1 1 d . . . . .
H71A H -0.0363 0.3400 0.9222 0.059 Uiso 1 1 calc R U . . .
H71B H 0.0790 0.3398 0.9592 0.059 Uiso 1 1 calc R U . . .
H71C H 0.0348 0.3032 0.9210 0.059 Uiso 1 1 calc R U . . .
C72 C 0.6017(5) 0.3352(2) 0.7514(3) 0.0484(19) Uani 1 1 d . . . . .
H72A H 0.6497 0.3451 0.7850 0.073 Uiso 1 1 calc R U . . .
H72B H 0.6251 0.3426 0.7189 0.073 Uiso 1 1 calc R U . . .
H72C H 0.5978 0.3070 0.7535 0.073 Uiso 1 1 calc R U . . .
N11 N 0.0179(4) 0.35251(14) 0.7747(2) 0.0269(11) Uani 1 1 d . . . . .
N12 N 0.0970(3) 0.41359(13) 0.84050(19) 0.0211(10) Uani 1 1 d . . . . .
N13 N 0.2176(4) 0.34974(13) 0.8369(2) 0.0232(10) Uani 1 1 d . . . . .
N14 N 0.3581(4) 0.35137(14) 0.7946(2) 0.0253(11) Uani 1 1 d . . . . .
N15 N 0.4138(4) 0.41602(14) 0.7444(2) 0.0290(11) Uani 1 1 d . . . . .
O11 O 0.0635(3) 0.42053(11) 0.72833(16) 0.0259(9) Uani 1 1 d . . . . .
O12 O 0.2143(3) 0.42219(12) 0.68269(17) 0.0299(9) Uani 1 1 d . . . . .
O13 O 0.0777(4) 0.47302(13) 0.66167(19) 0.0420(12) Uani 1 1 d . . . . .
O14 O 0.0406(4) 0.40485(14) 0.62713(19) 0.0441(12) Uani 1 1 d . . . . .
H14 H 0.0410 0.4153 0.5968 0.066 Uiso 1 1 calc R U . . .
O15 O 0.2503(3) 0.41621(10) 0.78947(15) 0.0206(8) Uani 1 1 d . . . . .
H15 H 0.2771 0.4383 0.8109 0.025 Uiso 1 1 d R U . . .
O16 O 0.1719(3) 0.35836(11) 0.72668(15) 0.0211(8) Uani 1 1 d . . . . .
H16 H 0.1413 0.3382 0.7021 0.025 Uiso 1 1 d R U . . .
P2 P 0.10104(13) 0.43119(5) 0.67667(7) 0.0311(4) Uani 1 1 d . . . . .
Co3 Co 0.13488(6) 0.38501(2) 0.78363(3) 0.02000(18) Uani 1 1 d . . . . .
Co4 Co 0.29179(6) 0.38657(2) 0.73638(3) 0.02261(19) Uani 1 1 d . . . . .
Co5 Co 0.2285(2) 0.69711(14) 0.53913(12) 0.0308(8) Uani 0.384(5) 1 d D U P K -1
Co6 Co 0.3819(3) 0.64695(13) 0.54253(14) 0.0302(8) Uani 0.384(5) 1 d D U P K -1
N21 N 0.1242(13) 0.7183(7) 0.4813(7) 0.036(2) Uani 0.384(5) 1 d D U P K -1
C81 C 0.0684(15) 0.6950(7) 0.4423(8) 0.039(3) Uani 0.384(5) 1 d . U P K -1
H81 H 0.0791 0.6678 0.4458 0.046 Uiso 0.384(5) 1 calc R U P K -1
C82 C -0.0055(15) 0.7093(7) 0.3965(8) 0.046(3) Uani 0.384(5) 1 d . U P K -1
H82 H -0.0427 0.6926 0.3682 0.055 Uiso 0.384(5) 1 calc R U P K -1
C83 C -0.0212(13) 0.7473(17) 0.3945(6) 0.046(3) Uani 0.384(5) 1 d . U P K -1
H83 H -0.0735 0.7572 0.3647 0.055 Uiso 0.384(5) 1 calc R U P K -1
C84 C 0.0363(15) 0.7745(7) 0.4347(8) 0.040(3) Uani 0.384(5) 1 d . U P K -1
H84 H 0.0257 0.8017 0.4310 0.048 Uiso 0.384(5) 1 calc R U P K -1
C85 C 0.1087(17) 0.7580(9) 0.4794(8) 0.037(2) Uani 0.384(5) 1 d D U P K -1
C86 C 0.1737(16) 0.7812(6) 0.5282(8) 0.041(2) Uani 0.384(5) 1 d D U P K -1
C92 C 0.4241(11) 0.7288(4) 0.5322(8) 0.032(3) Uani 0.384(5) 1 d D U P K -1
N23 N 0.3225(11) 0.7368(4) 0.5310(8) 0.033(2) Uani 0.384(5) 1 d D U P K -1
C93 C 0.2893(12) 0.7734(5) 0.5269(8) 0.036(2) Uani 0.384(5) 1 d D U P K -1
C94 C 0.3527(12) 0.8048(5) 0.5230(8) 0.042(3) Uani 0.384(5) 1 d D U P K -1
H94 H 0.3259 0.8303 0.5195 0.051 Uiso 0.384(5) 1 calc R U P K -1
C95 C 0.4521(13) 0.7989(5) 0.5244(9) 0.035(3) Uani 0.384(5) 1 d D U P K -1
H95 H 0.4955 0.8201 0.5222 0.042 Uiso 0.384(5) 1 calc R U P K -1
C96 C 0.4893(11) 0.7602(4) 0.5290(9) 0.037(4) Uani 0.384(5) 1 d D U P K -1
C97 C 0.5927(11) 0.7526(6) 0.5316(10) 0.035(3) Uani 0.384(5) 1 d D U P K -1
H97 H 0.6393 0.7734 0.5331 0.042 Uiso 0.384(5) 1 calc R U P K -1
C98 C 0.6246(14) 0.7148(5) 0.5319(13) 0.042(3) Uani 0.384(5) 1 d D U P K -1
H98 H 0.6926 0.7091 0.5312 0.051 Uiso 0.384(5) 1 calc R U P K -1
C99 C 0.5564(12) 0.6849(5) 0.5333(10) 0.036(2) Uani 0.384(5) 1 d D U P K -1
N24 N 0.4619(13) 0.6914(4) 0.5356(12) 0.033(2) Uani 0.384(5) 1 d D U P K -1
C87 C 0.1639(10) 0.7662(4) 0.5826(4) 0.036(2) Uani 0.384(5) 1 d DG U P K -1
C88 C 0.1340(10) 0.7889(4) 0.6216(5) 0.039(3) Uani 0.384(5) 1 d G U P K -1
H88 H 0.1197 0.8156 0.6144 0.047 Uiso 0.384(5) 1 calc R U P K -1
C89 C 0.1252(10) 0.7726(4) 0.6710(4) 0.039(3) Uani 0.384(5) 1 d G U P K -1
H89 H 0.1047 0.7881 0.6976 0.047 Uiso 0.384(5) 1 calc R U P K -1
C90 C 0.1462(11) 0.7335(4) 0.6814(4) 0.037(3) Uani 0.384(5) 1 d G U P K -1
H90 H 0.1401 0.7223 0.7152 0.045 Uiso 0.384(5) 1 calc R U P K -1
C91 C 0.1760(10) 0.7107(4) 0.6425(4) 0.030(2) Uani 0.384(5) 1 d G U P K -1
H91 H 0.1904 0.6840 0.6496 0.036 Uiso 0.384(5) 1 calc R U P K -1
N22 N 0.1849(9) 0.7271(4) 0.5931(4) 0.0322(19) Uani 0.384(5) 1 d DG U P K -1
N25 N 0.4269(8) 0.6199(4) 0.4872(4) 0.036(2) Uani 0.384(5) 1 d DG U P K -1
C100 C 0.3549(6) 0.6015(4) 0.4450(5) 0.039(3) Uani 0.384(5) 1 d G U P K -1
H100 H 0.2851 0.6019 0.4451 0.046 Uiso 0.384(5) 1 calc R U P K -1
C101 C 0.3850(8) 0.5827(4) 0.4027(4) 0.046(3) Uani 0.384(5) 1 d G U P K -1
H101 H 0.3358 0.5701 0.3739 0.055 Uiso 0.384(5) 1 calc R U P K -1
C102 C 0.4871(9) 0.5822(4) 0.4025(4) 0.046(3) Uani 0.384(5) 1 d G U P K -1
H102 H 0.5077 0.5693 0.3736 0.055 Uiso 0.384(5) 1 calc R U P K -1
C103 C 0.5591(6) 0.6005(5) 0.4447(5) 0.040(3) Uani 0.384(5) 1 d G U P K -1
H103 H 0.6289 0.6002 0.4445 0.048 Uiso 0.384(5) 1 calc R U P K -1
C104 C 0.5290(7) 0.6194(4) 0.4870(5) 0.037(2) Uani 0.384(5) 1 d DG U P K -1
C105 C 0.6014(12) 0.6404(5) 0.5374(7) 0.041(2) Uani 0.384(5) 1 d D U P K -1
C106 C 0.5876(8) 0.6232(5) 0.5892(5) 0.036(2) Uani 0.384(5) 1 d DG U P K -1
C107 C 0.6670(7) 0.6052(6) 0.6276(6) 0.039(3) Uani 0.384(5) 1 d G U P K -1
H107 H 0.7322 0.6033 0.6206 0.047 Uiso 0.384(5) 1 calc R U P K -1
C108 C 0.6510(9) 0.5900(6) 0.6762(5) 0.039(3) Uani 0.384(5) 1 d G U P K -1
H108 H 0.7053 0.5777 0.7024 0.047 Uiso 0.384(5) 1 calc R U P K -1
C109 C 0.5555(11) 0.5928(6) 0.6864(5) 0.037(3) Uani 0.384(5) 1 d G U P K -1
H109 H 0.5446 0.5824 0.7197 0.045 Uiso 0.384(5) 1 calc R U P K -1
C110 C 0.4761(8) 0.6107(5) 0.6481(5) 0.030(2) Uani 0.384(5) 1 d G U P K -1
H110 H 0.4108 0.6126 0.6550 0.036 Uiso 0.384(5) 1 calc R U P K -1
N26 N 0.4921(7) 0.6259(4) 0.5995(5) 0.0322(19) Uani 0.384(5) 1 d DG U P K -1
C111 C 0.1505(15) 0.8206(6) 0.5196(8) 0.040(3) Uani 0.384(5) 1 d D U P K -1
H11A H 0.1585 0.8284 0.4832 0.060 Uiso 0.384(5) 1 calc R U P K -1
H11B H 0.0800 0.8251 0.5209 0.060 Uiso 0.384(5) 1 calc R U P K -1
H11C H 0.1966 0.8359 0.5486 0.060 Uiso 0.384(5) 1 calc R U P K -1
C112 C 0.6970(14) 0.6420(11) 0.5331(10) 0.040(3) Uani 0.384(5) 1 d D U P K -1
H11D H 0.6980 0.6538 0.4976 0.060 Uiso 0.384(5) 1 calc R U P K -1
H11E H 0.7383 0.6575 0.5635 0.060 Uiso 0.384(5) 1 calc R U P K -1
H11F H 0.7249 0.6157 0.5350 0.060 Uiso 0.384(5) 1 calc R U P K -1
P3 P 0.1934(4) 0.6142(2) 0.5686(2) 0.0392(14) Uani 0.384(5) 1 d D U P K -1
O21 O 0.1474(9) 0.6538(5) 0.5469(5) 0.037(3) Uani 0.384(5) 1 d D U P K -1
O22 O 0.2951(9) 0.6050(4) 0.5506(5) 0.037(3) Uani 0.384(5) 1 d D U P K -1
O23 O 0.2201(11) 0.6160(4) 0.6352(5) 0.042(4) Uani 0.384(5) 1 d D U P K -1
H23 H 0.1686 0.6096 0.6458 0.063 Uiso 0.384(5) 1 calc R U P K -1
O24 O 0.1179(10) 0.5808(4) 0.5475(5) 0.048(4) Uani 0.384(5) 1 d D U P K -1
H24 H 0.1143 0.5667 0.5743 0.072 Uiso 0.384(5) 1 calc R U P K -1
O25 O 0.3319(11) 0.6742(4) 0.5953(6) 0.027(3) Uani 0.384(5) 1 d . U P K -1
H25 H 0.3511 0.6757 0.6346 0.033 Uiso 0.384(5) 1 d R U P K -1
O26 O 0.2729(10) 0.6667(4) 0.4876(6) 0.033(3) Uani 0.384(5) 1 d . U P K -1
H26 H 0.2491 0.6629 0.4487 0.040 Uiso 0.384(5) 1 d R U P K -1
Co5A Co 0.2169(10) 0.7130(4) 0.5423(5) 0.0308(8) Uani 0.116(5) 1 d D . P K -2
Co6A Co 0.3610(10) 0.6592(4) 0.5429(6) 0.0302(8) Uani 0.116(5) 1 d D . P K -2
N21A N 0.124(4) 0.738(2) 0.4835(18) 0.036(2) Uani 0.116(5) 1 d DG . P K -2
C81A C 0.068(4) 0.7147(18) 0.441(3) 0.039(3) Uani 0.116(5) 1 d G . P K -2
H81A H 0.0778 0.6875 0.4418 0.046 Uiso 0.116(5) 1 calc R U P K -2
C82A C -0.004(3) 0.732(3) 0.3971(18) 0.046(3) Uani 0.116(5) 1 d G . P K -2
H82A H -0.0431 0.7158 0.3680 0.055 Uiso 0.116(5) 1 calc R U P K -2
C83A C -0.019(3) 0.771(3) 0.3958(15) 0.046(3) Uani 0.116(5) 1 d G . P K -2
H83A H -0.0684 0.7829 0.3658 0.055 Uiso 0.116(5) 1 calc R U P K -2
C84A C 0.037(4) 0.794(2) 0.438(3) 0.040(3) Uani 0.116(5) 1 d G . P K -2
H84A H 0.0271 0.8217 0.4375 0.048 Uiso 0.116(5) 1 calc R U P K -2
C85A C 0.109(4) 0.778(2) 0.4822(19) 0.037(2) Uani 0.116(5) 1 d DG . P K -2
C86A C 0.176(3) 0.7973(17) 0.5341(14) 0.041(2) Uani 0.116(5) 1 d D . P K -2
C87A C 0.169(3) 0.7853(11) 0.5898(12) 0.036(2) Uani 0.116(5) 1 d DG . P K -2
C88A C 0.150(4) 0.8073(9) 0.6327(17) 0.039(3) Uani 0.116(5) 1 d G . P K -2
H88A H 0.1440 0.8347 0.6293 0.047 Uiso 0.116(5) 1 calc R U P K -2
C89A C 0.139(3) 0.7892(11) 0.6807(14) 0.039(3) Uani 0.116(5) 1 d G . P K -2
H89A H 0.1262 0.8042 0.7100 0.047 Uiso 0.116(5) 1 calc R U P K -2
C90A C 0.147(3) 0.7491(12) 0.6857(11) 0.037(3) Uani 0.116(5) 1 d G . P K -2
H90A H 0.1401 0.7368 0.7184 0.045 Uiso 0.116(5) 1 calc R U P K -2
C91A C 0.166(3) 0.7272(9) 0.6427(14) 0.030(2) Uani 0.116(5) 1 d G . P K -2
H91A H 0.1718 0.6998 0.6461 0.036 Uiso 0.116(5) 1 calc R U P K -2
N22A N 0.177(3) 0.7453(11) 0.5948(11) 0.0322(19) Uani 0.116(5) 1 d DG . P K -2
C92A C 0.420(3) 0.7391(9) 0.5367(17) 0.032(3) Uani 0.116(5) 1 d D . P K -2
N23A N 0.321(2) 0.7488(11) 0.5382(19) 0.033(2) Uani 0.116(5) 1 d D . P K -2
C93A C 0.292(3) 0.7856(12) 0.5398(18) 0.036(2) Uani 0.116(5) 1 d D . P K -2
C94A C 0.361(3) 0.8160(11) 0.541(2) 0.042(3) Uani 0.116(5) 1 d D . P K -2
H94A H 0.3406 0.8420 0.5446 0.051 Uiso 0.116(5) 1 calc R U P K -2
C95A C 0.458(4) 0.8085(10) 0.538(4) 0.035(3) Uani 0.116(5) 1 d D . P K -2
H95A H 0.5030 0.8292 0.5367 0.042 Uiso 0.116(5) 1 calc R U P K -2
C96A C 0.490(3) 0.7695(9) 0.537(3) 0.037(4) Uani 0.116(5) 1 d D . P K -2
C97A C 0.590(3) 0.7600(12) 0.534(4) 0.035(3) Uani 0.116(5) 1 d D . P K -2
H97A H 0.6375 0.7798 0.5334 0.042 Uiso 0.116(5) 1 calc R U P K -2
C98A C 0.616(3) 0.7217(12) 0.533(4) 0.042(3) Uani 0.116(5) 1 d D . P K -2
H98A H 0.6834 0.7148 0.5324 0.051 Uiso 0.116(5) 1 calc R U P K -2
C99A C 0.544(3) 0.6928(10) 0.534(3) 0.036(2) Uani 0.116(5) 1 d D . P K -2
N24A N 0.451(3) 0.7009(9) 0.538(3) 0.033(2) Uani 0.116(5) 1 d D . P K -2
N25A N 0.401(3) 0.6292(12) 0.4876(13) 0.036(2) Uani 0.116(5) 1 d DG . P K -2
C200 C 0.324(2) 0.6156(13) 0.4431(16) 0.039(3) Uani 0.116(5) 1 d G . P K -2
H200 H 0.2549 0.6186 0.4430 0.046 Uiso 0.116(5) 1 calc R U P K -2
C201 C 0.350(3) 0.5975(15) 0.3987(14) 0.046(3) Uani 0.116(5) 1 d G . P K -2
H201 H 0.2977 0.5882 0.3683 0.055 Uiso 0.116(5) 1 calc R U P K -2
C202 C 0.451(3) 0.5930(15) 0.3989(13) 0.046(3) Uani 0.116(5) 1 d G . P K -2
H202 H 0.4688 0.5806 0.3686 0.055 Uiso 0.116(5) 1 calc R U P K -2
C203 C 0.528(2) 0.6066(16) 0.4434(16) 0.040(3) Uani 0.116(5) 1 d G . P K -2
H203 H 0.5972 0.6035 0.4436 0.048 Uiso 0.116(5) 1 calc R U P K -2
C204 C 0.502(2) 0.6247(15) 0.4878(15) 0.037(2) Uani 0.116(5) 1 d DG . P K -2
C205 C 0.579(3) 0.6469(11) 0.5353(14) 0.041(2) Uani 0.116(5) 1 d D . P K -2
C206 C 0.561(3) 0.6289(17) 0.5861(16) 0.036(2) Uani 0.116(5) 1 d DG . P K -2
C207 C 0.641(3) 0.6107(19) 0.623(2) 0.039(3) Uani 0.116(5) 1 d G . P K -2
H207 H 0.7052 0.6080 0.6148 0.047 Uiso 0.116(5) 1 calc R U P K -2
C208 C 0.629(3) 0.596(2) 0.673(2) 0.039(3) Uani 0.116(5) 1 d G . P K -2
H208 H 0.6836 0.5838 0.6985 0.047 Uiso 0.116(5) 1 calc R U P K -2
C209 C 0.535(4) 0.600(2) 0.6855(17) 0.037(3) Uani 0.116(5) 1 d G . P K -2
H209 H 0.5264 0.5903 0.7195 0.045 Uiso 0.116(5) 1 calc R U P K -2
C210 C 0.455(3) 0.6183(16) 0.6483(17) 0.030(2) Uani 0.116(5) 1 d G . P K -2
H210 H 0.3909 0.6210 0.6568 0.036 Uiso 0.116(5) 1 calc R U P K -2
N26A N 0.468(2) 0.6327(14) 0.5985(15) 0.0322(19) Uani 0.116(5) 1 d DG . P K -2
C211 C 0.164(6) 0.8366(17) 0.528(3) 0.040(3) Uani 0.116(5) 1 d D . P K -2
H21A H 0.1694 0.8443 0.4913 0.060 Uiso 0.116(5) 1 calc R U P K -2
H21B H 0.0976 0.8441 0.5330 0.060 Uiso 0.116(5) 1 calc R U P K -2
H21C H 0.2179 0.8496 0.5565 0.060 Uiso 0.116(5) 1 calc R U P K -2
C212 C 0.677(4) 0.641(4) 0.532(3) 0.040(3) Uani 0.116(5) 1 d D . P K -2
H21D H 0.6866 0.6537 0.4985 0.060 Uiso 0.116(5) 1 calc R U P K -2
H21E H 0.7243 0.6531 0.5648 0.060 Uiso 0.116(5) 1 calc R U P K -2
H21F H 0.6912 0.6136 0.5314 0.060 Uiso 0.116(5) 1 calc R U P K -2
P3A P 0.1659(15) 0.6309(7) 0.5670(9) 0.0392(14) Uani 0.116(5) 1 d D . P K -2
O21A O 0.130(2) 0.6719(9) 0.5497(17) 0.037(3) Uani 0.116(5) 1 d D . P K -2
O22A O 0.268(2) 0.6185(10) 0.5509(18) 0.037(3) Uani 0.116(5) 1 d D . P K -2
O23A O 0.187(4) 0.6283(14) 0.6339(10) 0.042(4) Uani 0.116(5) 1 d D . P K -2
H23A H 0.1458 0.6125 0.6420 0.063 Uiso 0.116(5) 1 calc R U P K -2
O24A O 0.085(3) 0.5994(11) 0.5431(18) 0.048(4) Uani 0.116(5) 1 d D . P K -2
H24A H 0.0988 0.5790 0.5619 0.072 Uiso 0.116(5) 1 calc R U P K -2
O25A O 0.319(4) 0.6884(14) 0.597(2) 0.027(3) Uani 0.116(5) 1 d . . P K -2
H25A H 0.3416 0.6903 0.6359 0.033 Uiso 0.116(5) 1 d R U P K -2
O26A O 0.255(4) 0.6820(14) 0.488(2) 0.033(3) Uani 0.116(5) 1 d . . P K -2
H26A H 0.2305 0.6788 0.4488 0.040 Uiso 0.116(5) 1 d R U P K -2
O1W O 0.0311(4) 0.56658(14) 0.9375(2) 0.0427(12) Uani 1 1 d . . . . .
O2W O 0.3849(3) 0.41342(13) 0.88904(18) 0.0362(10) Uani 1 1 d . . . . .
O3W O 0.4715(4) 0.53360(15) 0.1079(2) 0.0468(12) Uani 1 1 d . . . . .
O4W O 0.5098(4) 0.54132(16) 0.8590(3) 0.0646(17) Uani 1 1 d . . . . .
O5W O 0.3930(5) 0.5641(2) 0.7569(3) 0.093(2) Uani 1 1 d . U . . .
O6W O 0.1189(8) 0.5668(3) 0.4399(5) 0.062(3) Uani 0.5 1 d . U P . .
O7W O 0.4276(8) 0.7500 0.9855(4) 0.071(3) Uani 1 2 d S T P . .
O8W O 0.6930(9) 0.5473(4) 0.3904(5) 0.164(5) Uani 1 1 d . . . . .
O9W O 0.6972(11) 0.4728(5) 0.3530(6) 0.093(5) Uani 0.5 1 d . . P . .
O10W O 0.0834(6) 0.52314(14) 0.5958(2) 0.0693(18) Uani 1 1 d . U . . .
O11W O 0.7620(16) 0.4992(7) 0.6629(9) 0.096(8) Uani 0.3333 1 d . . P . .
O12W O 0.9569(14) 0.5483(6) 0.5400(8) 0.071(5) Uani 0.3333 1 d . U P . .
O13W O 0.376(2) 0.5376(8) 0.5588(10) 0.107(8) Uani 0.3333 1 d . U P . .
O14W O 0.105(2) 0.4860(8) 0.5285(12) 0.120(9) Uani 0.3333 1 d . U P . .
O15W O 0.572(3) 0.5070(10) 0.6088(15) 0.108(11) Uani 0.25 1 d . U P . .
O21W O 0.1433(14) 0.5555(6) 0.2768(9) 0.086(5) Uani 0.58(2) 1 d . . P L 1
O22W O 0.1243(5) 0.4853(2) 0.0513(3) 0.0390(15) Uani 0.643(7) 1 d . . P M 1
O23W O 0.8531(12) 0.5605(5) 0.6495(7) 0.113(5) Uani 0.5 1 d . U P N 1
O31W O 0.135(2) 0.5657(9) 0.2461(12) 0.086(5) Uani 0.42(2) 1 d . . P L 2
O32W O 0.1478(10) 0.5206(4) 0.0152(5) 0.0390(15) Uani 0.357(7) 1 d . . P M 2
O33W O 0.9079(18) 0.5896(8) 0.6076(11) 0.113(5) Uani 0.3333 1 d . . P O 2
O42W O 0.5838(14) 0.5886(5) 0.6678(6) 0.088(4) Uani 0.485(10) 1 d . U P P -3
O43W O 0.2982(13) 0.6172(6) 0.3904(8) 0.067(5) Uani 0.3333 1 d . . P Q -3
O52W O 0.528(2) 0.6110(8) 0.7150(11) 0.088(4) Uani 0.265(10) 1 d . . P P -4
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'
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'
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'
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
O41 Cl1 O42 110.1(4) . .
O41 Cl1 O44 109.7(3) . .
O42 Cl1 O44 108.9(3) . .
O41 Cl1 O43 109.1(4) . .
O42 Cl1 O43 109.2(4) . .
O44 Cl1 O43 109.8(4) . .
O46 Cl2 O48 109.4(9) . .
O46 Cl2 O45 109.9(10) . .
O48 Cl2 O45 109.7(11) . .
O46 Cl2 O47 109.0(8) . .
O48 Cl2 O47 110.6(10) . .
O45 Cl2 O47 108.3(11) . .
O48A Cl2A O46A 109.1(15) . .
O48A Cl2A O47A 110.6(14) . .
O46A Cl2A O47A 110.0(12) . .
O48A Cl2A O45A 109.7(17) . .
O46A Cl2A O45A 108.5(16) . .
O47A Cl2A O45A 108.8(16) . .
O50 Cl3 O52 109.5(12) . .
O50 Cl3 O51 109.7(10) . .
O52 Cl3 O51 109.1(7) . .
O50 Cl3 O49 109.2(7) . .
O52 Cl3 O49 108.6(11) . .
O51 Cl3 O49 110.7(8) . .
O54 Cl4 O56 110(2) . .
O54 Cl4 O53 111(2) . .
O56 Cl4 O53 109(2) . .
O54 Cl4 O55 110(2) . .
O56 Cl4 O55 108(2) . .
O53 Cl4 O55 108(2) . .
O56A Cl4A O54A 108.6(12) . .
O56A Cl4A O53A 111.1(14) . .
O54A Cl4A O53A 108.8(6) . .
O56A Cl4A O55A 109.3(9) . .
O54A Cl4A O55A 109.0(14) . .
O53A Cl4A O55A 110.0(15) . .
O58 Cl5 O60 108.8(14) . .
O58 Cl5 O57 110.9(13) . .
O60 Cl5 O57 109.5(17) . .
O58 Cl5 O59 108.9(14) . .
O60 Cl5 O59 108.6(14) . .
O57 Cl5 O59 110.1(19) . .
O58A Cl5A O58A 47(3) 4_575 .
O58A Cl5A O60A 113.3(14) 4_575 4_575
O58A Cl5A O60A 128.7(17) . 4_575
O58A Cl5A O60A 128.7(17) 4_575 .
O58A Cl5A O60A 113.3(14) . .
O60A Cl5A O60A 34(2) 4_575 .
O58A Cl5A O57A 119.8(18) 4_575 .
O58A Cl5A O57A 112.0(16) . .
O60A Cl5A O57A 117.1(16) 4_575 .
O60A Cl5A O57A 111.4(17) . .
O58A Cl5A O57A 112.0(16) 4_575 4_575
O58A Cl5A O57A 119.8(18) . 4_575
O60A Cl5A O57A 111.4(16) 4_575 4_575
O60A Cl5A O57A 117.1(16) . 4_575
O57A Cl5A O57A 18(3) . 4_575
O58A Cl5A O59A 60(2) 4_575 .
O58A Cl5A O59A 106.7(15) . .
O60A Cl5A O59A 72(2) 4_575 .
O60A Cl5A O59A 105.1(13) . .
O57A Cl5A O59A 107.8(18) . .
O57A Cl5A O59A 90(2) 4_575 .
O58A Cl5A O59A 106.7(15) 4_575 4_575
O58A Cl5A O59A 60(2) . 4_575
O60A Cl5A O59A 105.1(13) 4_575 4_575
O60A Cl5A O59A 72(2) . 4_575
O57A Cl5A O59A 90(2) . 4_575
O57A Cl5A O59A 107.8(18) 4_575 4_575
O59A Cl5A O59A 161(3) . 4_575
O57A O57A Cl5A 81.0(17) 4_575 .
O58A O58A Cl5A 66.7(13) 4_575 .
O58A O58A O59A 128.2(10) 4_575 4_575
Cl5A O58A O59A 62.1(12) . 4_575
O58A O59A Cl5A 57.6(12) 4_575 .
O58A O59A O60A 96.9(19) 4_575 4_575
Cl5A O59A O60A 52.5(11) . 4_575
O60A O60A Cl5A 73.1(12) 4_575 .
O60A O60A O59A 128.0(8) 4_575 4_575
Cl5A O60A O59A 55.7(12) . 4_575
O64 Cl6 O61 110.6(10) . .
O64 Cl6 O62 111.1(10) . .
O61 Cl6 O62 110.2(8) . .
O64 Cl6 O63 107.8(6) . .
O61 Cl6 O63 109.4(13) . .
O62 Cl6 O63 107.6(13) . .
O66 Cl7 O68 113.2(8) . .
O66 Cl7 O67 111.7(10) . .
O68 Cl7 O67 110.4(13) . .
O66 Cl7 O65 108.1(15) . .
O68 Cl7 O65 107.3(12) . .
O67 Cl7 O65 105.7(10) . .
O68A Cl7A O66A 112.7(16) . .
O68A Cl7A O65A 110.1(18) . .
O66A Cl7A O65A 110(2) . .
O68A Cl7A O67A 106.7(17) . .
O66A Cl7A O67A 109.1(17) . .
O65A Cl7A O67A 107.8(18) . .
O70 Cl8 O71 111.7(7) . .
O70 Cl8 O72 109.2(5) . .
O71 Cl8 O72 108.3(8) . .
O70 Cl8 O69 108.3(7) . .
O71 Cl8 O69 110.0(8) . .
O72 Cl8 O69 109.3(7) . .
O74 Cl9 O76 112.4(7) . .
O74 Cl9 O73 110.1(7) . .
O76 Cl9 O73 109.0(7) . .
O74 Cl9 O75 109.2(7) . .
O76 Cl9 O75 107.3(7) . .
O73 Cl9 O75 108.7(10) . .
N2 C1 C2 122.0(6) . .
N2 C1 H1 119.0 . .
C2 C1 H1 119.0 . .
C1 C2 C3 118.1(6) . .
C1 C2 H2 121.0 . .
C3 C2 H2 121.0 . .
C2 C3 C4 120.2(6) . .
C2 C3 H3 119.9 . .
C4 C3 H3 119.9 . .
C3 C4 C5 119.3(6) . .
C3 C4 H4 120.4 . .
C5 C4 H4 120.4 . .
N2 C5 C4 119.8(5) . .
N2 C5 C6 116.0(5) . .
C4 C5 C6 124.2(5) . .
C7 C6 C5 110.3(5) . .
C7 C6 C31 111.2(5) . .
C5 C6 C31 109.8(5) . .
C7 C6 C13 107.6(5) . .
C5 C6 C13 106.8(4) . .
C31 C6 C13 111.1(5) . .
N1 C7 C8 118.4(5) . .
N1 C7 C6 117.1(5) . .
C8 C7 C6 124.4(5) . .
C9 C8 C7 120.4(6) . .
C9 C8 H8 119.8 . .
C7 C8 H8 119.8 . .
C8 C9 C10 119.9(6) . .
C8 C9 H9 120.1 . .
C10 C9 H9 120.1 . .
C9 C10 C11 118.2(6) . .
C9 C10 H10 120.9 . .
C11 C10 H10 120.9 . .
N1 C11 C10 121.3(6) . .
N1 C11 H11 119.3 . .
C10 C11 H11 119.3 . .
N3 C12 N4 121.0(4) . .
N3 C12 C16 119.8(5) . .
N4 C12 C16 119.3(5) . .
C13 N3 C12 119.4(4) . .
C13 N3 Co1 117.1(4) . .
C12 N3 Co1 123.5(3) . .
N3 C13 C14 122.3(5) . .
N3 C13 C6 117.3(5) . .
C14 C13 C6 120.4(5) . .
C15 C14 C13 120.0(5) . .
C15 C14 H14A 120.0 . .
C13 C14 H14A 120.0 . .
C14 C15 C16 119.2(5) . .
C14 C15 H15A 120.4 . .
C16 C15 H15A 120.4 . .
C17 C16 C12 120.1(5) . .
C17 C16 C15 120.6(5) . .
C12 C16 C15 119.3(5) . .
C18 C17 C16 119.0(5) . .
C18 C17 H17 120.5 . .
C16 C17 H17 120.5 . .
C17 C18 C19 119.6(5) . .
C17 C18 H18 120.2 . .
C19 C18 H18 120.2 . .
N4 C19 C18 122.7(5) . .
N4 C19 C25 117.5(5) . .
C18 C19 C25 119.8(5) . .
C19 N4 C12 119.3(4) . .
C19 N4 Co2 117.1(4) . .
C12 N4 Co2 123.6(3) . .
N5 C20 C21 121.6(6) . .
N5 C20 H20 119.2 . .
C21 C20 H20 119.2 . .
C20 C21 C22 118.0(6) . .
C20 C21 H21 121.0 . .
C22 C21 H21 121.0 . .
C23 C22 C21 119.8(6) . .
C23 C22 H22 120.1 . .
C21 C22 H22 120.1 . .
C24 C23 C22 119.6(6) . .
C24 C23 H23B 120.2 . .
C22 C23 H23B 120.2 . .
N5 C24 C23 120.6(5) . .
N5 C24 C25 115.0(5) . .
C23 C24 C25 124.4(5) . .
C32 C25 C26A 110.3(5) . .
C32 C25 C26 110.3(5) . .
C32 C25 C24 109.2(5) . .
C26A C25 C24 110.3(5) . .
C26 C25 C24 110.3(5) . .
C32 C25 C19 111.7(5) . .
C26A C25 C19 107.7(5) . .
C26 C25 C19 107.7(5) . .
C24 C25 C19 107.6(4) . .
C26 N6 C30 119.3(8) . .
C26 N6 Co2 118.6(4) . .
C30 N6 Co2 121.7(8) . .
N6 C26 C27 120.4(9) . .
N6 C26 C25 116.0(5) . .
C27 C26 C25 123.1(8) . .
C28 C27 C26 119.9(11) . .
C28 C27 H27 120.0 . .
C26 C27 H27 120.0 . .
C29 C28 C27 119.5(11) . .
C29 C28 H28 120.3 . .
C27 C28 H28 120.3 . .
C28 C29 C30 118.0(11) . .
C28 C29 H29 121.0 . .
C30 C29 H29 121.0 . .
N6 C30 C29 122.8(12) . .
N6 C30 H30 118.6 . .
C29 C30 H30 118.6 . .
C30A N6A C26A 123.5(10) . .
C30A N6A Co2 117.4(9) . .
C26A N6A Co2 118.6(4) . .
N6A C26A C27A 118.5(10) . .
N6A C26A C25 116.0(5) . .
C27A C26A C25 124.8(10) . .
C28A C27A C26A 118.5(13) . .
C28A C27A H27A 120.8 . .
C26A C27A H27A 120.8 . .
C29A C28A C27A 121.3(13) . .
C29A C28A H28A 119.3 . .
C27A C28A H28A 119.3 . .
C30A C29A C28A 118.3(13) . .
C30A C29A H29A 120.8 . .
C28A C29A H29A 120.8 . .
N6A C30A C29A 119.5(14) . .
N6A C30A H30A 120.2 . .
C29A C30A H30A 120.2 . .
C6 C31 H31A 109.5 . .
C6 C31 H31B 109.5 . .
H31A C31 H31B 109.5 . .
C6 C31 H31C 109.5 . .
H31A C31 H31C 109.5 . .
H31B C31 H31C 109.5 . .
C25 C32 H32A 109.5 . .
C25 C32 H32B 109.5 . .
H32A C32 H32B 109.5 . .
C25 C32 H32C 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
C11 N1 C7 121.8(5) . .
C11 N1 Co1 120.6(4) . .
C7 N1 Co1 117.6(4) . .
C5 N2 C1 120.6(5) . .
C5 N2 Co1 118.8(4) . .
C1 N2 Co1 120.1(4) . .
C20 N5 C24 120.3(5) . .
C20 N5 Co2 120.4(4) . .
C24 N5 Co2 119.1(4) . .
P1 O1 Co1 124.0(2) . .
P1 O2 Co2 124.0(3) . .
P1 O3 H3A 109.5 . .
Co2 O5 Co1 91.90(16) . .
Co2 O5 H5 134.0 . .
Co1 O5 H5 134.1 . .
Co1 O6 Co2 91.61(16) . .
Co1 O6 H6 134.2 . .
Co2 O6 H6 134.2 . .
O4 P1 O1 111.5(3) . .
O4 P1 O2 109.8(3) . .
O1 P1 O2 113.1(2) . .
O4 P1 O3 107.8(3) . .
O1 P1 O3 106.7(3) . .
O2 P1 O3 107.7(3) . .
O5 Co1 O6 88.16(16) . .
O5 Co1 N2 89.97(18) . .
O6 Co1 N2 177.76(18) . .
O5 Co1 N1 179.0(2) . .
O6 Co1 N1 90.94(18) . .
N2 Co1 N1 90.92(19) . .
O5 Co1 O1 87.29(16) . .
O6 Co1 O1 86.01(17) . .
N2 Co1 O1 92.67(19) . .
N1 Co1 O1 92.11(18) . .
O5 Co1 N3 88.84(17) . .
O6 Co1 N3 89.16(17) . .
N2 Co1 N3 92.04(19) . .
N1 Co1 N3 91.69(19) . .
O1 Co1 N3 173.90(18) . .
O5 Co1 Co2 44.02(11) . .
O6 Co1 Co2 44.27(11) . .
N2 Co1 Co2 133.93(14) . .
N1 Co1 Co2 135.12(14) . .
O1 Co1 Co2 87.99(12) . .
N3 Co1 Co2 85.95(13) . .
O5 Co2 O6 88.07(16) . .
O5 Co2 N5 90.01(19) . .
O6 Co2 N5 178.05(19) . .
O5 Co2 N6 178.41(19) . .
O6 Co2 N6 91.17(19) . .
N5 Co2 N6 90.7(2) . .
O5 Co2 N6A 178.41(19) . .
O6 Co2 N6A 91.17(19) . .
N5 Co2 N6A 90.7(2) . .
O5 Co2 O2 87.32(18) . .
O6 Co2 O2 86.49(17) . .
N5 Co2 O2 93.07(19) . .
N6 Co2 O2 91.2(2) . .
N6A Co2 O2 91.2(2) . .
O5 Co2 N4 89.26(17) . .
O6 Co2 N4 88.64(17) . .
N5 Co2 N4 91.69(19) . .
N6 Co2 N4 92.1(2) . .
N6A Co2 N4 92.1(2) . .
O2 Co2 N4 174.14(18) . .
O5 Co2 Co1 44.08(11) . .
O6 Co2 Co1 44.12(11) . .
N5 Co2 Co1 133.98(15) . .
N6 Co2 Co1 135.24(15) . .
N6A Co2 Co1 135.24(15) . .
O2 Co2 Co1 88.34(13) . .
N4 Co2 Co1 85.89(13) . .
N11 C41 C42 121.5(6) . .
N11 C41 H41 119.2 . .
C42 C41 H41 119.2 . .
C41 C42 C43 118.3(6) . .
C41 C42 H42 120.8 . .
C43 C42 H42 120.8 . .
C44 C43 C42 119.5(6) . .
C44 C43 H43 120.2 . .
C42 C43 H43 120.2 . .
C43 C44 C45 119.8(6) . .
C43 C44 H44 120.1 . .
C45 C44 H44 120.1 . .
N11 C45 C44 119.3(6) . .
N11 C45 C46 116.6(5) . .
C44 C45 C46 124.1(5) . .
C45 C46 C71 110.7(5) . .
C45 C46 C47 109.2(5) . .
C71 C46 C47 109.8(5) . .
C45 C46 C53 108.3(5) . .
C71 C46 C53 110.6(5) . .
C47 C46 C53 108.2(5) . .
N12 C47 C48 120.7(5) . .
N12 C47 C46 115.5(5) . .
C48 C47 C46 123.8(5) . .
C47 C48 C49 119.5(6) . .
C47 C48 H48 120.3 . .
C49 C48 H48 120.3 . .
C48 C49 C50 118.7(6) . .
C48 C49 H49 120.7 . .
C50 C49 H49 120.7 . .
C51 C50 C49 119.1(6) . .
C51 C50 H50 120.4 . .
C49 C50 H50 120.4 . .
N12 C51 C50 121.4(5) . .
N12 C51 H51 119.3 . .
C50 C51 H51 119.3 . .
N13 C52 N14 120.7(5) . .
N13 C52 C56 119.3(5) . .
N14 C52 C56 120.0(5) . .
N13 C53 C54 122.6(6) . .
N13 C53 C46 117.5(5) . .
C54 C53 C46 120.0(5) . .
C55 C54 C53 119.4(6) . .
C55 C54 H54 120.3 . .
C53 C54 H54 120.3 . .
C54 C55 C56 119.5(6) . .
C54 C55 H55 120.3 . .
C56 C55 H55 120.3 . .
C57 C56 C55 121.4(6) . .
C57 C56 C52 119.0(6) . .
C55 C56 C52 119.7(6) . .
C58 C57 C56 119.9(6) . .
C58 C57 H57 120.1 . .
C56 C57 H57 120.1 . .
C57 C58 C59 120.1(6) . .
C57 C58 H58 119.9 . .
C59 C58 H58 119.9 . .
N14 C59 C58 121.8(6) . .
N14 C59 C65 118.0(6) . .
C58 C59 C65 120.2(6) . .
N15 C60 C61 120.3(6) . .
N15 C60 H60 119.8 . .
C61 C60 H60 119.8 . .
C62 C61 C60 119.3(7) . .
C62 C61 H61 120.3 . .
C60 C61 H61 120.3 . .
C61 C62 C63 119.5(7) . .
C61 C62 H62 120.2 . .
C63 C62 H62 120.2 . .
C64 C63 C62 118.8(7) . .
C64 C63 H63 120.6 . .
C62 C63 H63 120.6 . .
N15 C64 C63 121.1(6) . .
N15 C64 C65 116.2(5) . .
C63 C64 C65 122.6(6) . .
C72 C65 C59 111.5(6) . .
C72 C65 C66A 110.0(5) . .
C59 C65 C66A 108.1(5) . .
C72 C65 C66 110.0(5) . .
C59 C65 C66 108.1(5) . .
C72 C65 C64 110.6(5) . .
C59 C65 C64 108.2(5) . .
C66A C65 C64 108.4(6) . .
C66 C65 C64 108.4(6) . .
C66 N16 C70 121.2(8) . .
C66 N16 Co4 118.7(4) . .
C70 N16 Co4 119.1(7) . .
N16 C66 C67 120.1(8) . .
N16 C66 C65 116.0(5) . .
C67 C66 C65 123.4(8) . .
C68 C67 C66 118.8(10) . .
C68 C67 H67 120.6 . .
C66 C67 H67 120.6 . .
C69 C68 C67 119.5(10) . .
C69 C68 H68 120.2 . .
C67 C68 H68 120.2 . .
C70 C69 C68 119.3(11) . .
C70 C69 H69 120.4 . .
C68 C69 H69 120.4 . .
N16 C70 C69 120.8(11) . .
N16 C70 H70 119.6 . .
C69 C70 H70 119.6 . .
C66A N16A C70A 122.0(12) . .
C66A N16A Co4 118.7(4) . .
C70A N16A Co4 119.1(11) . .
N16A C66A C67A 118.6(11) . .
N16A C66A C65 116.0(5) . .
C67A C66A C65 123.5(11) . .
C68A C67A C66A 119.7(16) . .
C68A C67A H67A 120.2 . .
C66A C67A H67A 120.2 . .
C67A C68A C69A 119.5(16) . .
C67A C68A H68A 120.2 . .
C69A C68A H68A 120.2 . .
C70A C69A C68A 118.6(17) . .
C70A C69A H69A 120.7 . .
C68A C69A H69A 120.7 . .
N16A C70A C69A 120.6(17) . .
N16A C70A H70A 119.7 . .
C69A C70A H70A 119.7 . .
C46 C71 H71A 109.5 . .
C46 C71 H71B 109.5 . .
H71A C71 H71B 109.5 . .
C46 C71 H71C 109.5 . .
H71A C71 H71C 109.5 . .
H71B C71 H71C 109.5 . .
C65 C72 H72A 109.5 . .
C65 C72 H72B 109.5 . .
H72A C72 H72B 109.5 . .
C65 C72 H72C 109.5 . .
H72A C72 H72C 109.5 . .
H72B C72 H72C 109.5 . .
C45 N11 C41 121.5(5) . .
C45 N11 Co3 118.4(4) . .
C41 N11 Co3 120.1(4) . .
C51 N12 C47 120.7(5) . .
C51 N12 Co3 120.3(4) . .
C47 N12 Co3 119.0(4) . .
C53 N13 C52 119.6(5) . .
C53 N13 Co3 116.7(4) . .
C52 N13 Co3 123.7(4) . .
C59 N14 C52 119.3(5) . .
C59 N14 Co4 116.8(4) . .
C52 N14 Co4 123.9(4) . .
C64 N15 C60 120.8(5) . .
C64 N15 Co4 119.0(4) . .
C60 N15 Co4 120.1(4) . .
P2 O11 Co3 122.5(2) . .
P2 O12 Co4 123.5(2) . .
P2 O14 H14 109.5 . .
Co4 O15 Co3 91.79(16) . .
Co4 O15 H15 134.1 . .
Co3 O15 H15 134.1 . .
Co4 O16 Co3 92.50(17) . .
Co4 O16 H16 133.7 . .
Co3 O16 H16 133.8 . .
O13 P2 O12 111.1(3) . .
O13 P2 O11 109.9(3) . .
O12 P2 O11 114.1(2) . .
O13 P2 O14 108.9(3) . .
O12 P2 O14 105.3(3) . .
O11 P2 O14 107.3(3) . .
O16 Co3 O15 87.49(16) . .
O16 Co3 N12 178.28(18) . .
O15 Co3 N12 91.59(18) . .
O16 Co3 O11 87.30(17) . .
O15 Co3 O11 86.90(17) . .
N12 Co3 O11 91.20(18) . .
O16 Co3 N11 90.19(19) . .
O15 Co3 N11 177.59(19) . .
N12 Co3 N11 90.7(2) . .
O11 Co3 N11 92.3(2) . .
O16 Co3 N13 89.42(18) . .
O15 Co3 N13 88.98(18) . .
N12 Co3 N13 92.0(2) . .
O11 Co3 N13 174.84(19) . .
N11 Co3 N13 91.7(2) . .
O16 Co3 Co4 43.62(11) . .
O15 Co3 Co4 44.03(11) . .
N12 Co3 Co4 135.55(14) . .
O11 Co3 Co4 89.00(12) . .
N11 Co3 Co4 133.70(15) . .
N13 Co3 Co4 85.88(15) . .
O16 Co4 O15 87.89(16) . .
O16 Co4 N15 178.5(2) . .
O15 Co4 N15 92.78(19) . .
O16 Co4 O12 86.57(17) . .
O15 Co4 O12 86.12(17) . .
N15 Co4 O12 92.1(2) . .
O16 Co4 N16 89.26(19) . .
O15 Co4 N16 177.1(2) . .
N15 Co4 N16 90.1(2) . .
O12 Co4 N16 93.1(2) . .
O16 Co4 N16A 89.26(19) . .
O15 Co4 N16A 177.1(2) . .
N15 Co4 N16A 90.1(2) . .
O12 Co4 N16A 93.1(2) . .
O16 Co4 N14 89.50(19) . .
O15 Co4 N14 88.77(18) . .
N15 Co4 N14 91.9(2) . .
O12 Co4 N14 173.66(19) . .
N16 Co4 N14 91.8(2) . .
N16A Co4 N14 91.8(2) . .
O16 Co4 Co3 43.87(11) . .
O15 Co4 Co3 44.18(11) . .
N15 Co4 Co3 136.88(15) . .
O12 Co4 Co3 87.96(13) . .
N16 Co4 Co3 133.02(16) . .
N16A Co4 Co3 133.02(16) . .
N14 Co4 Co3 85.76(15) . .
O26 Co5 O25 88.0(6) . .
O26 Co5 N21 90.3(8) . .
O25 Co5 N21 177.9(8) . .
O26 Co5 O21 85.9(6) . .
O25 Co5 O21 86.3(6) . .
N21 Co5 O21 92.4(8) . .
O26 Co5 N22 178.5(6) . .
O25 Co5 N22 90.6(6) . .
N21 Co5 N22 91.1(7) . .
O21 Co5 N22 93.4(6) . .
O26 Co5 N23 89.1(6) . .
O25 Co5 N23 89.4(7) . .
N21 Co5 N23 91.8(9) . .
O21 Co5 N23 173.5(6) . .
N22 Co5 N23 91.5(6) . .
O26 Co5 Co6 43.8(4) . .
O25 Co5 Co6 44.3(4) . .
N21 Co5 Co6 134.0(6) . .
O21 Co5 Co6 87.5(5) . .
N22 Co5 Co6 134.8(4) . .
N23 Co5 Co6 86.0(4) . .
O26 Co6 O25 88.3(6) . .
O26 Co6 N25 89.4(5) . .
O25 Co6 N25 177.6(6) . .
O26 Co6 O22 87.7(6) . .
O25 Co6 O22 87.7(6) . .
N25 Co6 O22 91.6(6) . .
O26 Co6 N24 90.2(8) . .
O25 Co6 N24 88.8(8) . .
N25 Co6 N24 91.8(8) . .
O22 Co6 N24 176.0(7) . .
O26 Co6 N26 178.9(6) . .
O25 Co6 N26 91.5(6) . .
N25 Co6 N26 90.9(5) . .
O22 Co6 N26 91.2(6) . .
N24 Co6 N26 90.9(8) . .
O26 Co6 Co5 44.1(4) . .
O25 Co6 Co5 44.3(4) . .
N25 Co6 Co5 133.4(4) . .
O22 Co6 Co5 89.8(4) . .
N24 Co6 Co5 86.3(5) . .
N26 Co6 Co5 135.7(4) . .
C81 N21 C85 121.1(17) . .
C81 N21 Co5 119.6(16) . .
C85 N21 Co5 119.2(16) . .
N21 C81 C82 122.2(19) . .
N21 C81 H81 118.9 . .
C82 C81 H81 118.9 . .
C83 C82 C81 117.0(19) . .
C83 C82 H82 121.5 . .
C81 C82 H82 121.5 . .
C82 C83 C84 124(2) . .
C82 C83 H83 117.9 . .
C84 C83 H83 117.9 . .
C85 C84 C83 115(3) . .
C85 C84 H84 122.4 . .
C83 C84 H84 122.4 . .
N21 C85 C84 120.0(17) . .
N21 C85 C86 116(2) . .
C84 C85 C86 124(2) . .
C111 C86 C87 114.0(17) . .
C111 C86 C85 109.0(18) . .
C87 C86 C85 111.8(16) . .
C111 C86 C93 110.0(16) . .
C87 C86 C93 106.3(15) . .
C85 C86 C93 105.3(16) . .
N24 C92 N23 122.2(12) . .
N24 C92 C96 119.4(11) . .
N23 C92 C96 118.4(11) . .
C93 N23 C92 119.9(11) . .
C93 N23 Co5 117.5(11) . .
C92 N23 Co5 122.5(10) . .
N23 C93 C94 122.2(13) . .
N23 C93 C86 118.0(14) . .
C94 C93 C86 119.8(14) . .
C95 C94 C93 120.6(15) . .
C95 C94 H94 119.7 . .
C93 C94 H94 119.7 . .
C94 C95 C96 118.2(15) . .
C94 C95 H95 120.9 . .
C96 C95 H95 120.9 . .
C92 C96 C97 119.0(12) . .
C92 C96 C95 120.6(12) . .
C97 C96 C95 120.3(13) . .
C98 C97 C96 118.9(14) . .
C98 C97 H97 120.6 . .
C96 C97 H97 120.6 . .
C97 C98 C99 119.5(14) . .
C97 C98 H98 120.2 . .
C99 C98 H98 120.2 . .
N24 C99 C98 122.3(14) . .
N24 C99 C105 120.5(13) . .
C98 C99 C105 117.0(13) . .
C99 N24 C92 120.5(13) . .
C99 N24 Co6 116.6(11) . .
C92 N24 Co6 122.9(10) . .
C88 C87 N22 120.0 . .
C88 C87 C86 123.5(12) . .
N22 C87 C86 116.5(12) . .
C87 C88 C89 120.0 . .
C87 C88 H88 120.0 . .
C89 C88 H88 120.0 . .
C90 C89 C88 120.0 . .
C90 C89 H89 120.0 . .
C88 C89 H89 120.0 . .
C89 C90 C91 120.0 . .
C89 C90 H90 120.0 . .
C91 C90 H90 120.0 . .
N22 C91 C90 120.0 . .
N22 C91 H91 120.0 . .
C90 C91 H91 120.0 . .
C91 N22 C87 120.0 . .
C91 N22 Co5 121.3(7) . .
C87 N22 Co5 118.6(7) . .
C100 N25 C104 120.0 . .
C100 N25 Co6 118.6(6) . .
C104 N25 Co6 121.4(6) . .
C101 C100 N25 120.0 . .
C101 C100 H100 120.0 . .
N25 C100 H100 120.0 . .
C100 C101 C102 120.0 . .
C100 C101 H101 120.0 . .
C102 C101 H101 120.0 . .
C103 C102 C101 120.0 . .
C103 C102 H102 120.0 . .
C101 C102 H102 120.0 . .
C102 C103 C104 120.0 . .
C102 C103 H103 120.0 . .
C104 C103 H103 120.0 . .
C103 C104 N25 120.0 . .
C103 C104 C105 125.6(9) . .
N25 C104 C105 114.4(9) . .
C112 C105 C106 115.8(14) . .
C112 C105 C104 112.1(18) . .
C106 C105 C104 108.7(13) . .
C112 C105 C99 108(2) . .
C106 C105 C99 107.5(14) . .
C104 C105 C99 103.7(14) . .
C107 C106 N26 120.0 . .
C107 C106 C105 122.0(9) . .
N26 C106 C105 118.0(9) . .
C106 C107 C108 120.0 . .
C106 C107 H107 120.0 . .
C108 C107 H107 120.0 . .
C107 C108 C109 120.0 . .
C107 C108 H108 120.0 . .
C109 C108 H108 120.0 . .
C108 C109 C110 120.0 . .
C108 C109 H109 120.0 . .
C110 C109 H109 120.0 . .
N26 C110 C109 120.0 . .
N26 C110 H110 120.0 . .
C109 C110 H110 120.0 . .
C110 N26 C106 120.0 . .
C110 N26 Co6 121.3(6) . .
C106 N26 Co6 118.5(6) . .
C86 C111 H11A 109.5 . .
C86 C111 H11B 109.5 . .
H11A C111 H11B 109.5 . .
C86 C111 H11C 109.5 . .
H11A C111 H11C 109.5 . .
H11B C111 H11C 109.5 . .
C105 C112 H11D 109.5 . .
C105 C112 H11E 109.5 . .
H11D C112 H11E 109.5 . .
C105 C112 H11F 109.5 . .
H11D C112 H11F 109.5 . .
H11E C112 H11F 109.5 . .
O21 P3 O24 111.7(8) . .
O21 P3 O22 112.4(7) . .
O24 P3 O22 107.7(8) . .
O21 P3 O23 107.0(8) . .
O24 P3 O23 109.4(7) . .
O22 P3 O23 108.6(7) . .
P3 O21 Co5 122.7(7) . .
P3 O22 Co6 118.8(8) . .
P3 O23 H23 109.5 . .
P3 O24 H24 109.5 . .
Co5 O25 Co6 91.4(6) . .
Co5 O25 H25 134.3 . .
Co6 O25 H25 134.3 . .
Co6 O26 Co5 92.0(6) . .
Co6 O26 H26 134.1 . .
Co5 O26 H26 133.9 . .
N21A Co5A O25A 174(3) . .
N21A Co5A O21A 96(2) . .
O25A Co5A O21A 88(2) . .
N21A Co5A N22A 91(2) . .
O25A Co5A N22A 93.4(19) . .
O21A Co5A N22A 94.2(17) . .
N21A Co5A N23A 91(2) . .
O25A Co5A N23A 85(2) . .
O21A Co5A N23A 171.0(18) . .
N22A Co5A N23A 90.5(17) . .
N21A Co5A O26A 87(3) . .
O25A Co5A O26A 88(2) . .
O21A Co5A O26A 87(2) . .
N22A Co5A O26A 178(2) . .
N23A Co5A O26A 89(2) . .
N21A Co5A Co6A 131(2) . .
O25A Co5A Co6A 44.1(15) . .
O21A Co5A Co6A 87.4(11) . .
N22A Co5A Co6A 137.5(13) . .
N23A Co5A Co6A 83.9(14) . .
O26A Co5A Co6A 44.3(15) . .
O25A Co6A O26A 89(2) . .
O25A Co6A N25A 179(2) . .
O26A Co6A N25A 90(2) . .
O25A Co6A N24A 88(2) . .
O26A Co6A N24A 91(2) . .
N25A Co6A N24A 93(2) . .
O25A Co6A O22A 89.4(19) . .
O26A Co6A O22A 89(2) . .
N25A Co6A O22A 89.7(17) . .
N24A Co6A O22A 177(2) . .
O25A Co6A N26A 93(2) . .
O26A Co6A N26A 177(2) . .
N25A Co6A N26A 87.8(19) . .
N24A Co6A N26A 92(2) . .
O22A Co6A N26A 88.4(19) . .
O25A Co6A Co5A 44.1(16) . .
O26A Co6A Co5A 45.0(15) . .
N25A Co6A Co5A 135.3(14) . .
N24A Co6A Co5A 87.7(14) . .
O22A Co6A Co5A 90.3(11) . .
N26A Co6A Co5A 136.9(15) . .
C81A N21A C85A 120.0 . .
C81A N21A Co5A 118(4) . .
C85A N21A Co5A 122(4) . .
N21A C81A C82A 120.0 . .
N21A C81A H81A 120.0 . .
C82A C81A H81A 120.0 . .
C83A C82A C81A 120.0 . .
C83A C82A H82A 120.0 . .
C81A C82A H82A 120.0 . .
C82A C83A C84A 120.0 . .
C82A C83A H83A 120.0 . .
C84A C83A H83A 120.0 . .
C83A C84A C85A 120.0 . .
C83A C84A H84A 120.0 . .
C85A C84A H84A 120.0 . .
C84A C85A N21A 120.0 . .
C84A C85A C86A 128(5) . .
N21A C85A C86A 112(5) . .
C211 C86A C87A 110(5) . .
C211 C86A C85A 109(5) . .
C87A C86A C85A 120(4) . .
C211 C86A C93A 110(5) . .
C87A C86A C93A 99(3) . .
C85A C86A C93A 108(4) . .
C88A C87A N22A 120.0 . .
C88A C87A C86A 130(3) . .
N22A C87A C86A 110(3) . .
C89A C88A C87A 120.0 . .
C89A C88A H88A 120.0 . .
C87A C88A H88A 120.0 . .
C88A C89A C90A 120.0 . .
C88A C89A H89A 120.0 . .
C90A C89A H89A 120.0 . .
C91A C90A C89A 120.0 . .
C91A C90A H90A 120.0 . .
C89A C90A H90A 120.0 . .
N22A C91A C90A 120.0 . .
N22A C91A H91A 120.0 . .
C90A C91A H91A 120.0 . .
C91A N22A C87A 120.0 . .
C91A N22A Co5A 116(2) . .
C87A N22A Co5A 123(2) . .
N24A C92A N23A 121(2) . .
N24A C92A C96A 120.1(17) . .
N23A C92A C96A 118.4(17) . .
C93A N23A C92A 121.6(19) . .
C93A N23A Co5A 113(2) . .
C92A N23A Co5A 126(2) . .
N23A C93A C94A 121(2) . .
N23A C93A C86A 122(3) . .
C94A C93A C86A 117(3) . .
C95A C94A C93A 120(2) . .
C95A C94A H94A 119.8 . .
C93A C94A H94A 119.8 . .
C94A C95A C96A 119(2) . .
C94A C95A H95A 120.3 . .
C96A C95A H95A 120.3 . .
C97A C96A C92A 118.8(18) . .
C97A C96A C95A 122(2) . .
C92A C96A C95A 119.3(18) . .
C98A C97A C96A 119(2) . .
C98A C97A H97A 120.5 . .
C96A C97A H97A 120.5 . .
C97A C98A C99A 120(2) . .
C97A C98A H98A 120.1 . .
C99A C98A H98A 120.1 . .
N24A C99A C98A 122(2) . .
N24A C99A C205 119(3) . .
C98A C99A C205 119(3) . .
C99A N24A C92A 119.7(19) . .
C99A N24A Co6A 119(2) . .
C92A N24A Co6A 121(2) . .
C200 N25A C204 120.0 . .
C200 N25A Co6A 118(2) . .
C204 N25A Co6A 122(2) . .
N25A C200 C201 120.0 . .
N25A C200 H200 120.0 . .
C201 C200 H200 120.0 . .
C200 C201 C202 120.0 . .
C200 C201 H201 120.0 . .
C202 C201 H201 120.0 . .
C203 C202 C201 120.0 . .
C203 C202 H202 120.0 . .
C201 C202 H202 120.0 . .
C204 C203 C202 120.0 . .
C204 C203 H203 120.0 . .
C202 C203 H203 120.0 . .
C203 C204 N25A 120.0 . .
C203 C204 C205 125(3) . .
N25A C204 C205 115(3) . .
C212 C205 C206 112(2) . .
C212 C205 C204 111(6) . .
C206 C205 C204 102(3) . .
C212 C205 C99A 114(6) . .
C206 C205 C99A 108(4) . .
C204 C205 C99A 109(4) . .
C207 C206 N26A 120.0 . .
C207 C206 C205 119(3) . .
N26A C206 C205 121(3) . .
C206 C207 C208 120.0 . .
C206 C207 H207 120.0 . .
C208 C207 H207 120.0 . .
C209 C208 C207 120.0 . .
C209 C208 H208 120.0 . .
C207 C208 H208 120.0 . .
C208 C209 C210 120.0 . .
C208 C209 H209 120.0 . .
C210 C209 H209 120.0 . .
C209 C210 N26A 120.0 . .
C209 C210 H210 120.0 . .
N26A C210 H210 120.0 . .
C210 N26A C206 120.0 . .
C210 N26A Co6A 124(2) . .
C206 N26A Co6A 116(2) . .
C86A C211 H21A 109.5 . .
C86A C211 H21B 109.5 . .
H21A C211 H21B 109.5 . .
C86A C211 H21C 109.5 . .
H21A C211 H21C 109.5 . .
H21B C211 H21C 109.5 . .
C205 C212 H21D 109.5 . .
C205 C212 H21E 109.5 . .
H21D C212 H21E 109.5 . .
C205 C212 H21F 109.5 . .
H21D C212 H21F 109.5 . .
H21E C212 H21F 109.5 . .
O21A P3A O24A 113(2) . .
O21A P3A O22A 114.4(18) . .
O24A P3A O22A 107(2) . .
O21A P3A O23A 108(2) . .
O24A P3A O23A 105.9(19) . .
O22A P3A O23A 108(2) . .
P3A O21A Co5A 124(2) . .
P3A O22A Co6A 117.7(19) . .
P3A O23A H23A 109.5 . .
P3A O24A H24A 109.5 . .
Co5A O25A Co6A 92(2) . .
Co5A O25A H25A 133.9 . .
Co6A O25A H25A 134.4 . .
Co6A O26A Co5A 91(2) . .
Co6A O26A H26A 134.5 . .
Co5A O26A H26A 134.8 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cl1 O41 1.427(5) .
Cl1 O42 1.436(5) .
Cl1 O44 1.444(6) .
Cl1 O43 1.444(6) .
Cl2 O46 1.419(9) .
Cl2 O48 1.420(10) .
Cl2 O45 1.443(9) .
Cl2 O47 1.445(9) .
Cl2A O48A 1.427(12) .
Cl2A O46A 1.429(12) .
Cl2A O47A 1.438(12) .
Cl2A O45A 1.446(12) .
Cl3 O50 1.431(11) .
Cl3 O52 1.437(9) .
Cl3 O51 1.439(9) .
Cl3 O49 1.445(7) .
Cl4 O54 1.423(15) .
Cl4 O56 1.430(15) .
Cl4 O53 1.448(15) .
Cl4 O55 1.456(15) .
Cl4A O56A 1.431(11) .
Cl4A O54A 1.431(7) .
Cl4A O53A 1.440(9) .
Cl4A O55A 1.452(13) .
Cl5 O58 1.433(12) .
Cl5 O60 1.437(13) .
Cl5 O57 1.447(11) .
Cl5 O59 1.457(14) .
Cl5A O58A 1.419(12) 4_575
Cl5A O58A 1.419(12) .
Cl5A O60A 1.426(13) 4_575
Cl5A O60A 1.426(13) .
Cl5A O57A 1.441(12) .
Cl5A O57A 1.441(12) 4_575
Cl5A O59A 1.485(13) .
Cl5A O59A 1.485(13) 4_575
O57A O57A 0.45(9) 4_575
O58A O58A 1.12(6) 4_575
O58A O59A 1.46(5) 4_575
O59A O58A 1.46(5) 4_575
O59A O60A 1.71(4) 4_575
O60A O60A 0.83(5) 4_575
O60A O59A 1.71(4) 4_575
Cl6 O64 1.430(9) .
Cl6 O61 1.436(9) .
Cl6 O62 1.439(9) .
Cl6 O63 1.457(12) .
Cl7 O66 1.404(13) .
Cl7 O68 1.410(12) .
Cl7 O67 1.454(11) .
Cl7 O65 1.481(11) .
Cl7A O68A 1.413(12) .
Cl7A O66A 1.418(14) .
Cl7A O65A 1.456(14) .
Cl7A O67A 1.460(14) .
Cl8 O70 1.430(9) .
Cl8 O71 1.441(9) .
Cl8 O72 1.441(9) .
Cl8 O69 1.449(9) .
Cl9 O74 1.429(8) .
Cl9 O76 1.436(8) .
Cl9 O73 1.451(8) .
Cl9 O75 1.454(13) .
C1 N2 1.348(7) .
C1 C2 1.378(9) .
C1 H1 0.9500 .
C2 C3 1.379(9) .
C2 H2 0.9500 .
C3 C4 1.380(9) .
C3 H3 0.9500 .
C4 C5 1.402(8) .
C4 H4 0.9500 .
C5 N2 1.339(7) .
C5 C6 1.536(8) .
C6 C7 1.529(8) .
C6 C31 1.537(8) .
C6 C13 1.540(8) .
C7 N1 1.352(7) .
C7 C8 1.399(8) .
C8 C9 1.374(9) .
C8 H8 0.9500 .
C9 C10 1.382(9) .
C9 H9 0.9500 .
C10 C11 1.391(8) .
C10 H10 0.9500 .
C11 N1 1.335(7) .
C11 H11 0.9500 .
C12 N3 1.388(7) .
C12 N4 1.391(7) .
C12 C16 1.415(7) .
N3 C13 1.342(7) .
N3 Co1 1.934(4) .
C13 C14 1.407(8) .
C14 C15 1.353(8) .
C14 H14A 0.9500 .
C15 C16 1.422(8) .
C15 H15A 0.9500 .
C16 C17 1.405(8) .
C17 C18 1.357(8) .
C17 H17 0.9500 .
C18 C19 1.409(8) .
C18 H18 0.9500 .
C19 N4 1.332(7) .
C19 C25 1.544(8) .
N4 Co2 1.932(4) .
C20 N5 1.345(8) .
C20 C21 1.380(8) .
C20 H20 0.9500 .
C21 C22 1.395(9) .
C21 H21 0.9500 .
C22 C23 1.381(9) .
C22 H22 0.9500 .
C23 C24 1.372(8) .
C23 H23B 0.9500 .
C24 N5 1.353(7) .
C24 C25 1.540(8) .
C25 C32 1.539(8) .
C25 C26A 1.539(8) .
C25 C26 1.539(8) .
N6 C26 1.348(8) .
N6 C30 1.361(12) .
N6 Co2 1.903(5) .
C26 C27 1.401(12) .
C27 C28 1.392(14) .
C27 H27 0.9500 .
C28 C29 1.387(14) .
C28 H28 0.9500 .
C29 C30 1.389(13) .
C29 H29 0.9500 .
C30 H30 0.9500 .
N6A C30A 1.348(13) .
N6A C26A 1.348(8) .
N6A Co2 1.903(5) .
C26A C27A 1.399(14) .
C27A C28A 1.386(15) .
C27A H27A 0.9500 .
C28A C29A 1.385(16) .
C28A H28A 0.9500 .
C29A C30A 1.384(15) .
C29A H29A 0.9500 .
C30A H30A 0.9500 .
C31 H31A 0.9800 .
C31 H31B 0.9800 .
C31 H31C 0.9800 .
C32 H32A 0.9800 .
C32 H32B 0.9800 .
C32 H32C 0.9800 .
N1 Co1 1.904(4) .
N2 Co1 1.899(5) .
N5 Co2 1.899(5) .
O1 P1 1.539(4) .
O1 Co1 1.916(4) .
O2 P1 1.541(4) .
O2 Co2 1.907(4) .
O3 P1 1.573(5) .
O3 H3A 0.8400 .
O4 P1 1.509(5) .
O5 Co2 1.872(4) .
O5 Co1 1.874(4) .
O5 H5 0.9503 .
O6 Co1 1.875(4) .
O6 Co2 1.880(4) .
O6 H6 0.9504 .
Co1 Co2 2.6927(13) .
C41 N11 1.341(8) .
C41 C42 1.371(9) .
C41 H41 0.9500 .
C42 C43 1.388(10) .
C42 H42 0.9500 .
C43 C44 1.376(10) .
C43 H43 0.9500 .
C44 C45 1.395(9) .
C44 H44 0.9500 .
C45 N11 1.333(8) .
C45 C46 1.526(9) .
C46 C71 1.538(8) .
C46 C47 1.538(8) .
C46 C53 1.549(9) .
C47 N12 1.345(7) .
C47 C48 1.379(9) .
C48 C49 1.394(9) .
C48 H48 0.9500 .
C49 C50 1.394(9) .
C49 H49 0.9500 .
C50 C51 1.374(8) .
C50 H50 0.9500 .
C51 N12 1.341(7) .
C51 H51 0.9500 .
C52 N13 1.385(7) .
C52 N14 1.390(8) .
C52 C56 1.407(8) .
C53 N13 1.338(7) .
C53 C54 1.392(9) .
C54 C55 1.360(10) .
C54 H54 0.9500 .
C55 C56 1.405(9) .
C55 H55 0.9500 .
C56 C57 1.404(9) .
C57 C58 1.348(10) .
C57 H57 0.9500 .
C58 C59 1.399(9) .
C58 H58 0.9500 .
C59 N14 1.341(8) .
C59 C65 1.540(9) .
C60 N15 1.351(8) .
C60 C61 1.382(9) .
C60 H60 0.9500 .
C61 C62 1.381(11) .
C61 H61 0.9500 .
C62 C63 1.387(11) .
C62 H62 0.9500 .
C63 C64 1.382(9) .
C63 H63 0.9500 .
C64 N15 1.334(8) .
C64 C65 1.545(9) .
C65 C72 1.538(9) .
C65 C66A 1.543(10) .
C65 C66 1.543(10) .
N16 C66 1.341(8) .
N16 C70 1.343(11) .
N16 Co4 1.920(5) .
C66 C67 1.400(11) .
C67 C68 1.385(13) .
C67 H67 0.9500 .
C68 C69 1.383(14) .
C68 H68 0.9500 .
C69 C70 1.380(12) .
C69 H69 0.9500 .
C70 H70 0.9500 .
N16A C66A 1.341(8) .
N16A C70A 1.343(15) .
N16A Co4 1.920(5) .
C66A C67A 1.399(15) .
C67A C68A 1.379(17) .
C67A H67A 0.9500 .
C68A C69A 1.383(18) .
C68A H68A 0.9500 .
C69A C70A 1.378(16) .
C69A H69A 0.9500 .
C70A H70A 0.9500 .
C71 H71A 0.9800 .
C71 H71B 0.9800 .
C71 H71C 0.9800 .
C72 H72A 0.9800 .
C72 H72B 0.9800 .
C72 H72C 0.9800 .
N11 Co3 1.912(5) .
N12 Co3 1.906(5) .
N13 Co3 1.934(5) .
N14 Co4 1.930(5) .
N15 Co4 1.912(5) .
O11 P2 1.549(4) .
O11 Co3 1.912(4) .
O12 P2 1.540(5) .
O12 Co4 1.920(4) .
O13 P2 1.505(5) .
O14 P2 1.583(5) .
O14 H14 0.8400 .
O15 Co4 1.873(4) .
O15 Co3 1.878(4) .
O15 H15 0.9487 .
O16 Co4 1.860(4) .
O16 Co3 1.869(4) .
O16 H16 0.9495 .
Co3 Co4 2.6938(12) .
Co5 O26 1.878(13) .
Co5 O25 1.883(14) .
Co5 N21 1.889(16) .
Co5 O21 1.896(13) .
Co5 N22 1.910(9) .
Co5 N23 1.920(11) .
Co5 Co6 2.695(4) .
Co6 O26 1.868(14) .
Co6 O25 1.884(13) .
Co6 N25 1.897(8) .
Co6 O22 1.912(11) .
Co6 N24 1.916(14) .
Co6 N26 1.920(8) .
N21 C81 1.34(3) .
N21 C85 1.38(3) .
C81 C82 1.40(3) .
C81 H81 0.9500 .
C82 C83 1.33(6) .
C82 H82 0.9500 .
C83 C84 1.45(5) .
C83 H83 0.9500 .
C84 C85 1.40(3) .
C84 H84 0.9500 .
C85 C86 1.53(3) .
C86 C111 1.40(2) .
C86 C87 1.492(18) .
C86 C93 1.60(2) .
C92 N24 1.382(15) .
C92 N23 1.403(14) .
C92 C96 1.416(14) .
N23 C93 1.338(16) .
C93 C94 1.402(16) .
C94 C95 1.358(17) .
C94 H94 0.9500 .
C95 C96 1.423(17) .
C95 H95 0.9500 .
C96 C97 1.416(14) .
C97 C98 1.376(18) .
C97 H97 0.9500 .
C98 C99 1.394(15) .
C98 H98 0.9500 .
C99 N24 1.322(15) .
C99 C105 1.64(2) .
C87 C88 1.3900 .
C87 N22 1.3900 .
C88 C89 1.3900 .
C88 H88 0.9500 .
C89 C90 1.3900 .
C89 H89 0.9500 .
C90 C91 1.3900 .
C90 H90 0.9500 .
C91 N22 1.3900 .
C91 H91 0.9500 .
N25 C100 1.3900 .
N25 C104 1.3900 .
C100 C101 1.3900 .
C100 H100 0.9500 .
C101 C102 1.3900 .
C101 H101 0.9500 .
C102 C103 1.3900 .
C102 H102 0.9500 .
C103 C104 1.3900 .
C103 H103 0.9500 .
C104 C105 1.563(17) .
C105 C112 1.334(19) .
C105 C106 1.479(16) .
C106 C107 1.3900 .
C106 N26 1.3900 .
C107 C108 1.3900 .
C107 H107 0.9500 .
C108 C109 1.3900 .
C108 H108 0.9500 .
C109 C110 1.3900 .
C109 H109 0.9500 .
C110 N26 1.3900 .
C110 H110 0.9500 .
C111 H11A 0.9800 .
C111 H11B 0.9800 .
C111 H11C 0.9800 .
C112 H11D 0.9800 .
C112 H11E 0.9800 .
C112 H11F 0.9800 .
P3 O21 1.542(15) .
P3 O24 1.543(11) .
P3 O22 1.594(13) .
P3 O23 1.608(11) .
O23 H23 0.8400 .
O24 H24 0.8400 .
O25 H25 0.9499 .
O26 H26 0.9498 .
Co5A N21A 1.88(2) .
Co5A O25A 1.88(5) .
Co5A O21A 1.89(3) .
Co5A N22A 1.904(18) .
Co5A N23A 1.906(19) .
Co5A O26A 1.91(5) .
Co5A Co6A 2.696(17) .
Co6A O25A 1.88(5) .
Co6A O26A 1.88(5) .
Co6A N25A 1.914(18) .
Co6A N24A 1.92(2) .
Co6A O22A 1.94(3) .
Co6A N26A 1.955(17) .
N21A C81A 1.3900 .
N21A C85A 1.3900 .
C81A C82A 1.3900 .
C81A H81A 0.9500 .
C82A C83A 1.3900 .
C82A H82A 0.9500 .
C83A C84A 1.3900 .
C83A H83A 0.9500 .
C84A C85A 1.3900 .
C84A H84A 0.9500 .
C85A C86A 1.53(3) .
C86A C211 1.37(2) .
C86A C87A 1.48(3) .
C86A C93A 1.60(3) .
C87A C88A 1.3900 .
C87A N22A 1.3900 .
C88A C89A 1.3900 .
C88A H88A 0.9500 .
C89A C90A 1.3900 .
C89A H89A 0.9500 .
C90A C91A 1.3900 .
C90A H90A 0.9500 .
C91A N22A 1.3900 .
C91A H91A 0.9500 .
C92A N24A 1.385(17) .
C92A N23A 1.390(16) .
C92A C96A 1.416(17) .
N23A C93A 1.335(19) .
C93A C94A 1.402(19) .
C94A C95A 1.359(19) .
C94A H94A 0.9500 .
C95A C96A 1.420(19) .
C95A H95A 0.9500 .
C96A C97A 1.411(17) .
C97A C98A 1.372(19) .
C97A H97A 0.9500 .
C98A C99A 1.400(18) .
C98A H98A 0.9500 .
C99A N24A 1.326(18) .
C99A C205 1.65(3) .
N25A C200 1.3900 .
N25A C204 1.3900 .
C200 C201 1.3900 .
C200 H200 0.9500 .
C201 C202 1.3900 .
C201 H201 0.9500 .
C202 C203 1.3900 .
C202 H202 0.9500 .
C203 C204 1.3900 .
C203 H203 0.9500 .
C204 C205 1.57(2) .
C205 C212 1.37(2) .
C205 C206 1.49(2) .
C206 C207 1.3900 .
C206 N26A 1.3900 .
C207 C208 1.3900 .
C207 H207 0.9500 .
C208 C209 1.3900 .
C208 H208 0.9500 .
C209 C210 1.3900 .
C209 H209 0.9500 .
C210 N26A 1.3900 .
C210 H210 0.9500 .
C211 H21A 0.9800 .
C211 H21B 0.9800 .
C211 H21C 0.9800 .
C212 H21D 0.9800 .
C212 H21E 0.9800 .
C212 H21F 0.9800 .
P3A O21A 1.52(2) .
P3A O24A 1.556(19) .
P3A O22A 1.60(2) .
P3A O23A 1.622(19) .
O23A H23A 0.8400 .
O24A H24A 0.8400 .
O25A H25A 0.9498 .
O26A H26A 0.9502 .
