#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:27:11 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179111 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/73/4307309.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_4307309
loop_
_publ_author_name
'Mikhail Shatruk'
'Kristen E. Chambers'
'Andrey V. Prosvirin'
'Kim R. Dunbar'
_publ_contact_author_address
; 
Department of Chemistry
Texas A&M University
PO Box 30012 
College Station 
Texas 77842-3012 
USA
;
_publ_contact_author_email       dunbar@mail.chem.tamu.edu
_publ_contact_author_fax         (979)8457177
_publ_contact_author_name        'Dunbar, Kim R.'
_publ_contact_author_phone       (979)8625235
_publ_section_title
;
Systematic Investigation of Trigonal-Bipyramidal Cyanide-Bridged Clusters
of the First-Row Transition Metals
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5155
_journal_page_last               5165
_journal_paper_doi               10.1021/ic061856t
_journal_volume                  46
_journal_year                    2007
_chemical_formula_sum            'C115.25 H96 Co5 N24 O11'
_chemical_formula_weight         2287.81
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 98.979(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.494(2)
_cell_length_b                   25.075(3)
_cell_length_c                   24.727(3)
_cell_measurement_reflns_used    309
_cell_measurement_temperature    150(2)
_cell_volume                     11939(2)
_computing_cell_refinement       'SMART V5.625 (Bruker, 2000)'
_computing_data_collection       'SMART V5.625 (Bruker, 2000)'
_computing_data_reduction        'SAINT V6.32 (Bruker, 2001)'
_computing_molecular_graphics    'X-Seed (Barbour, 2001)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX CCD area-detector'
_diffrn_measurement_method       'profile data from ω 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  0.0855
_diffrn_reflns_av_sigmaI/netI    0.0946
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            95915
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         1.06
_exptl_absorpt_coefficient_mu    0.746
_exptl_absorpt_correction_T_max  0.9637
_exptl_absorpt_correction_T_min  0.5799
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS v2.03 (Bruker, 2003)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.273
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             4714
_exptl_crystal_size_max          0.82
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.891
_refine_diff_density_min         -0.476
_refine_diff_density_rms         0.130
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1442
_refine_ls_number_reflns         24413
_refine_ls_number_restraints     21
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.1536
_refine_ls_R_factor_gt           0.0776
_refine_ls_shift/su_max          0.018
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1609P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2183
_refine_ls_wR_factor_ref         0.2676
_reflns_number_gt                13012
_reflns_number_total             24413
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic061856tsi20061216_075310.cif
_cod_data_source_block           c:\structures\mike\kec631\p21c
_cod_database_code               4307309
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.14012(4) 0.45148(3) 0.34298(3) 0.0346(2) Uani 1 1 d . . .
Co2 Co 0.20355(5) 0.62244(3) 0.16109(3) 0.0492(2) Uani 1 1 d . . .
Co3 Co 0.43541(4) 0.62277(3) 0.37729(3) 0.0420(2) Uani 1 1 d . . .
Co1' Co 0.17776(4) 0.64886(3) 0.35955(3) 0.0404(2) Uani 1 1 d . . .
Co2' Co 0.34961(4) 0.47091(3) 0.24806(3) 0.0432(2) Uani 1 1 d . . .
O1M O 0.2881(3) 0.2946(2) 0.3096(2) 0.0903(17) Uiso 1 1 d . . .
O2M O 0.1963(7) 0.6960(5) 0.5993(5) 0.102(4) Uiso 0.50 1 d PD A 2
O3M O 0.2422(15) 0.3046(10) 0.1029(11) 0.098(7) Uiso 0.25 1 d PD B 3
O4M O 0.2277(18) 0.4433(14) -0.0271(12) 0.116(11) Uiso 0.25 1 d PD C 4
O5M O 0.0963(10) 0.8280(8) 0.4114(7) 0.055(6) Uiso 0.216(6) 1 d PD D 5
O6M O 0.1243(10) 0.1461(8) 0.1835(8) 0.159(6) Uiso 0.50 1 d P E 6
O7M O 0.3802(12) 0.5085(9) 0.0678(10) 0.089(6) Uiso 0.25 1 d P F 7
O8M O 0.4483(9) 0.5499(7) 0.8864(7) 0.142(6) Uiso 0.50 1 d PD . .
O9M O 0.1026(11) 0.2152(8) 0.1630(8) 0.062(6) Uiso 0.216(6) 1 d PD D 9
O10M O 0.2319(13) 0.2977(10) 0.6604(11) 0.103(8) Uiso 0.25 1 d PD G 10
O11M O 0.0854(15) 0.2701(11) 0.1572(11) 0.102(7) Uiso 0.25 1 d PD H 11
O12M O 0.221(2) 0.4610(16) -0.0077(19) 0.139(12) Uiso 0.25 1 d PD I 12
O13M O 0.3046(12) 0.5595(9) 0.7073(10) 0.079(6) Uiso 0.25 1 d PD J 13
O14M O 0.2526(18) 0.5582(14) 0.7389(12) 0.148(12) Uiso 0.25 1 d PD K 14
O15M O 0.217(2) 0.4555(16) 0.0331(14) 0.119(13) Uiso 0.25 1 d PD L 15
O16M O 0.0754(18) 0.7949(13) 0.4425(13) 0.117(12) Uiso 0.25 1 d PD M 16
O17M O 0.3471(15) 0.5040(12) 0.7706(12) 0.113(5) Uiso 0.216(6) 1 d PD D 17
O18M O 0.4483(17) 0.5737(13) -0.0075(13) 0.139(11) Uiso 0.25 1 d PD N 18
O19M O 0.281(2) 0.3384(16) 0.7405(17) 0.168(14) Uiso 0.25 1 d PD O 19
O20M O 0.4265(16) 0.4438(13) 0.9479(12) 0.098(7) Uiso 0.194(8) 1 d PD . .
O5N O 0.0548(12) 0.7530(9) 0.4525(10) 0.113(8) Uiso 0.284(6) 1 d PD D 5
O9N O 0.1462(11) 0.2508(9) 0.1284(9) 0.095(7) Uiso 0.284(6) 1 d PD D 9
O17N O 0.3733(13) 0.4473(9) 0.7829(9) 0.113(5) Uiso 0.284(6) 1 d PD D 17
O20N O 0.358(6) 0.389(3) 0.867(3) 0.098(7) Uiso 0.056(8) 1 d PD . .
O1W O 0.2310(9) 0.1698(7) 0.4733(7) 0.147(6) Uiso 0.50 1 d P . .
O2W O 0.2835(8) 0.2068(6) 0.3935(6) 0.122(5) Uiso 0.50 1 d P . .
O3W O 0.2176(9) 0.3184(6) 0.0817(7) 0.116(5) Uiso 0.50 1 d P P 41
N1 N 0.1674(2) 0.52837(17) 0.37223(19) 0.0372(11) Uani 1 1 d . . .
N2 N 0.1712(3) 0.62890(18) 0.2374(2) 0.0483(13) Uani 1 1 d . . .
N3 N 0.3340(3) 0.64855(18) 0.36579(19) 0.0434(12) Uani 1 1 d . . .
N4 N 0.2184(2) 0.45277(17) 0.2963(2) 0.0392(11) Uani 1 1 d . . .
N5 N 0.2800(3) 0.5666(2) 0.1872(2) 0.0478(12) Uani 1 1 d . . .
N6 N 0.4029(2) 0.5508(2) 0.3376(2) 0.0458(12) Uani 1 1 d . . .
N7 N 0.0204(3) 0.6515(2) 0.3521(3) 0.0698(17) Uani 1 1 d . . .
N8 N 0.1946(3) 0.6721(3) 0.4821(3) 0.0694(17) Uani 1 1 d . . .
N9 N 0.1850(3) 0.7680(2) 0.3418(3) 0.089(2) Uani 1 1 d . . .
N10 N 0.2923(4) 0.4005(3) 0.1520(3) 0.0753(18) Uani 1 1 d . . .
N11 N 0.4008(3) 0.3712(2) 0.3128(3) 0.0644(16) Uani 1 1 d . . .
N12 N 0.4854(4) 0.4865(3) 0.2039(3) 0.106(3) Uani 1 1 d . . .
N13 N 0.1959(2) 0.40501(17) 0.4074(2) 0.0422(11) Uani 1 1 d . . .
N14 N 0.0678(2) 0.44502(18) 0.4000(2) 0.0417(11) Uani 1 1 d . . .
N15 N 0.0938(2) 0.37803(16) 0.30884(19) 0.0384(11) Uani 1 1 d . . .
N16 N 0.0587(2) 0.47825(16) 0.27982(19) 0.0362(10) Uani 1 1 d . . .
N17 N 0.1296(2) 0.56116(19) 0.1339(2) 0.0465(12) Uani 1 1 d . . .
N18 N 0.1149(4) 0.6658(2) 0.1227(2) 0.0703(17) Uani 1 1 d . . .
N19 N 0.2418(3) 0.6360(2) 0.0855(2) 0.0587(15) Uani 1 1 d . . .
N20 N 0.2731(3) 0.6889(2) 0.1810(2) 0.0606(15) Uani 1 1 d . . .
N21 N 0.4633(3) 0.6543(2) 0.30307(19) 0.0499(13) Uani 1 1 d . . .
N22 N 0.4826(2) 0.69899(19) 0.40198(18) 0.0418(11) Uani 1 1 d . . .
N23 N 0.5368(2) 0.5890(2) 0.4057(2) 0.0477(13) Uani 1 1 d . . .
N24 N 0.4301(2) 0.60165(19) 0.46072(19) 0.0409(11) Uani 1 1 d . . .
C1 C 0.1741(3) 0.5738(2) 0.3704(2) 0.0361(12) Uani 1 1 d . . .
C2 C 0.1707(3) 0.6363(2) 0.2833(3) 0.0410(14) Uani 1 1 d . . .
C3 C 0.2750(3) 0.6480(2) 0.3638(2) 0.0377(13) Uani 1 1 d . . .
C4 C 0.2672(3) 0.4606(2) 0.2779(2) 0.0399(13) Uani 1 1 d . . .
C5 C 0.3087(3) 0.5312(3) 0.2089(2) 0.0442(14) Uani 1 1 d . . .
C6 C 0.3830(3) 0.5189(2) 0.3056(3) 0.0412(13) Uani 1 1 d . . .
C7 C 0.0799(3) 0.6507(2) 0.3553(3) 0.0502(16) Uani 1 1 d . . .
C8 C 0.1882(3) 0.6621(2) 0.4363(3) 0.0482(15) Uani 1 1 d . . .
C9 C 0.1809(3) 0.7230(2) 0.3486(3) 0.0582(18) Uani 1 1 d . . .
C10 C 0.3152(3) 0.4265(3) 0.1886(3) 0.0542(16) Uani 1 1 d . . .
C11 C 0.3844(3) 0.4093(3) 0.2882(3) 0.0485(15) Uani 1 1 d . . .
C12 C 0.4343(4) 0.4800(3) 0.2199(3) 0.069(2) Uani 1 1 d . . .
C13 C 0.1604(3) 0.3928(2) 0.4484(3) 0.0493(15) Uani 1 1 d . . .
C14 C 0.0914(3) 0.4158(2) 0.4449(3) 0.0483(16) Uani 1 1 d . . .
C15 C 0.2581(3) 0.3834(2) 0.4092(3) 0.0504(16) Uani 1 1 d . . .
H15 H 0.2832 0.3922 0.3804 0.060 Uiso 1 1 calc R . .
C16 C 0.2898(4) 0.3490(2) 0.4493(3) 0.063(2) Uani 1 1 d . . .
C17 C 0.2537(5) 0.3376(3) 0.4932(3) 0.074(2) Uani 1 1 d . . .
C18 C 0.1872(5) 0.3602(3) 0.4925(3) 0.069(2) Uani 1 1 d . . .
C19 C 0.1454(6) 0.3524(3) 0.5350(3) 0.090(3) Uani 1 1 d . . .
H19 H 0.1629 0.3309 0.5657 0.108 Uiso 1 1 calc R . .
C20 C 0.0824(6) 0.3748(3) 0.5327(3) 0.084(3) Uani 1 1 d . . .
H20 H 0.0572 0.3691 0.5622 0.101 Uiso 1 1 calc R . .
C21 C 0.0512(4) 0.4073(3) 0.4865(3) 0.064(2) Uani 1 1 d . . .
C22 C -0.0164(4) 0.4301(3) 0.4811(3) 0.073(2) Uani 1 1 d . . .
C23 C -0.0407(3) 0.4580(3) 0.4340(3) 0.065(2) Uani 1 1 d . . .
C24 C 0.0046(3) 0.4647(3) 0.3954(3) 0.0547(17) Uani 1 1 d . . .
H24 H -0.0117 0.4850 0.3635 0.066 Uiso 1 1 calc R . .
C25 C 0.3604(4) 0.3271(3) 0.4457(4) 0.084(3) Uani 1 1 d . . .
H25A H 0.3743 0.3379 0.4109 0.126 Uiso 1 1 calc R . .
H25B H 0.3592 0.2881 0.4478 0.126 Uiso 1 1 calc R . .
H25C H 0.3939 0.3410 0.4761 0.126 Uiso 1 1 calc R . .
C26 C 0.2854(6) 0.3026(4) 0.5399(4) 0.123(4) Uani 1 1 d . . .
H26A H 0.2657 0.2667 0.5348 0.185 Uiso 1 1 calc R . .
H26B H 0.2754 0.3175 0.5744 0.185 Uiso 1 1 calc R . .
H26C H 0.3358 0.3008 0.5407 0.185 Uiso 1 1 calc R . .
C27 C -0.0616(5) 0.4225(4) 0.5246(4) 0.109(4) Uani 1 1 d . . .
H27A H -0.0333 0.4092 0.5581 0.164 Uiso 1 1 calc R . .
H27B H -0.0983 0.3966 0.5119 0.164 Uiso 1 1 calc R . .
H27C H -0.0827 0.4566 0.5321 0.164 Uiso 1 1 calc R . .
C28 C -0.1113(4) 0.4814(4) 0.4220(4) 0.095(3) Uani 1 1 d . . .
H28A H -0.1460 0.4534 0.4235 0.143 Uiso 1 1 calc R . .
H28B H -0.1181 0.4973 0.3853 0.143 Uiso 1 1 calc R . .
H28C H -0.1165 0.5090 0.4491 0.143 Uiso 1 1 calc R . .
C29 C 0.0316(3) 0.3849(2) 0.2765(2) 0.0377(13) Uani 1 1 d . . .
C30 C 0.0128(3) 0.4388(2) 0.2601(2) 0.0365(12) Uani 1 1 d . . .
C31 C 0.1133(3) 0.3280(2) 0.3209(3) 0.0479(15) Uani 1 1 d . . .
H31 H 0.1574 0.3227 0.3426 0.058 Uiso 1 1 calc R . .
C32 C 0.0743(4) 0.2830(2) 0.3041(3) 0.0553(17) Uani 1 1 d . . .
C33 C 0.0084(3) 0.2901(2) 0.2739(3) 0.0503(16) Uani 1 1 d . . .
C34 C -0.0126(3) 0.3425(2) 0.2586(2) 0.0452(14) Uani 1 1 d . . .
C35 C -0.0764(3) 0.3543(2) 0.2240(3) 0.0513(16) Uani 1 1 d . . .
H35 H -0.1069 0.3258 0.2113 0.062 Uiso 1 1 calc R . .
C36 C -0.0949(3) 0.4055(2) 0.2086(3) 0.0501(16) Uani 1 1 d . . .
H36 H -0.1382 0.4118 0.1860 0.060 Uiso 1 1 calc R . .
C37 C -0.0502(3) 0.4495(2) 0.2261(2) 0.0426(14) Uani 1 1 d . . .
C38 C -0.0658(3) 0.5031(2) 0.2100(2) 0.0437(14) Uani 1 1 d . . .
C39 C -0.0163(3) 0.5419(2) 0.2280(3) 0.0453(14) Uani 1 1 d . . .
C40 C 0.0438(3) 0.5273(2) 0.2639(2) 0.0408(13) Uani 1 1 d . . .
H40 H 0.0756 0.5546 0.2775 0.049 Uiso 1 1 calc R . .
C41 C 0.1054(4) 0.2292(2) 0.3189(3) 0.073(2) Uani 1 1 d . . .
H41A H 0.1524 0.2336 0.3392 0.109 Uiso 1 1 calc R . .
H41B H 0.1074 0.2087 0.2855 0.109 Uiso 1 1 calc R . .
H41C H 0.0766 0.2101 0.3417 0.109 Uiso 1 1 calc R . .
C42 C -0.0376(4) 0.2428(2) 0.2577(3) 0.075(2) Uani 1 1 d . . .
H42A H -0.0239 0.2259 0.2253 0.113 Uiso 1 1 calc R . .
H42B H -0.0860 0.2545 0.2493 0.113 Uiso 1 1 calc R . .
H42C H -0.0328 0.2171 0.2879 0.113 Uiso 1 1 calc R . .
C43 C -0.1314(3) 0.5183(3) 0.1742(3) 0.0647(19) Uani 1 1 d . . .
H43A H -0.1505 0.5505 0.1887 0.097 Uiso 1 1 calc R . .
H43B H -0.1650 0.4892 0.1733 0.097 Uiso 1 1 calc R . .
H43C H -0.1220 0.5253 0.1371 0.097 Uiso 1 1 calc R . .
C44 C -0.0268(4) 0.5998(2) 0.2135(3) 0.0601(18) Uani 1 1 d . . .
H44A H -0.0457 0.6032 0.1745 0.090 Uiso 1 1 calc R . .
H44B H 0.0178 0.6185 0.2211 0.090 Uiso 1 1 calc R . .
H44C H -0.0593 0.6156 0.2354 0.090 Uiso 1 1 calc R . .
C45 C 0.0680(3) 0.5793(3) 0.1056(3) 0.0567(17) Uani 1 1 d . . .
C46 C 0.0610(4) 0.6359(3) 0.1001(3) 0.071(2) Uani 1 1 d . . .
C47 C 0.1365(3) 0.5088(2) 0.1426(3) 0.0538(16) Uani 1 1 d . . .
H47 H 0.1788 0.4960 0.1628 0.065 Uiso 1 1 calc R . .
C48 C 0.0844(4) 0.4716(3) 0.1237(3) 0.0614(19) Uani 1 1 d . . .
C49 C 0.0233(4) 0.4907(4) 0.0931(3) 0.075(2) Uani 1 1 d . . .
C50 C 0.0150(4) 0.5458(4) 0.0845(3) 0.067(2) Uani 1 1 d . . .
C51 C -0.0481(4) 0.5723(6) 0.0549(4) 0.104(4) Uani 1 1 d . . .
H51 H -0.0860 0.5510 0.0385 0.124 Uiso 1 1 calc R . .
C52 C -0.0529(6) 0.6248(6) 0.0508(4) 0.117(4) Uani 1 1 d . . .
H52 H -0.0949 0.6398 0.0323 0.140 Uiso 1 1 calc R . .
C53 C -0.0001(5) 0.6590(5) 0.0720(4) 0.099(3) Uani 1 1 d . . .
C54 C -0.0043(7) 0.7159(6) 0.0689(5) 0.128(5) Uani 1 1 d . . .
C55 C 0.0515(9) 0.7445(5) 0.0916(6) 0.142(6) Uani 1 1 d . . .
C56 C 0.1088(6) 0.7189(3) 0.1181(4) 0.102(3) Uani 1 1 d . . .
H56 H 0.1469 0.7401 0.1343 0.122 Uiso 1 1 calc R . .
C57 C 0.1003(4) 0.4136(3) 0.1382(4) 0.083(3) Uani 1 1 d . . .
H57A H 0.0625 0.3984 0.1551 0.125 Uiso 1 1 calc R . .
H57B H 0.1438 0.4114 0.1640 0.125 Uiso 1 1 calc R . .
H57C H 0.1050 0.3936 0.1049 0.125 Uiso 1 1 calc R . .
C58 C -0.0327(4) 0.4502(4) 0.0701(4) 0.100(3) Uani 1 1 d . . .
H58A H -0.0729 0.4540 0.0892 0.151 Uiso 1 1 calc R . .
H58B H -0.0140 0.4140 0.0756 0.151 Uiso 1 1 calc R . .
H58C H -0.0471 0.4567 0.0309 0.151 Uiso 1 1 calc R . .
C59 C -0.0693(7) 0.7437(6) 0.0407(5) 0.170(7) Uani 1 1 d . . .
H59A H -0.0632 0.7536 0.0034 0.255 Uiso 1 1 calc R . .
H59B H -0.0775 0.7759 0.0613 0.255 Uiso 1 1 calc R . .
H59C H -0.1091 0.7197 0.0393 0.255 Uiso 1 1 calc R . .
C60 C 0.0541(8) 0.8060(4) 0.0888(5) 0.171(7) Uani 1 1 d . . .
H60A H 0.0093 0.8207 0.0947 0.257 Uiso 1 1 calc R . .
H60B H 0.0637 0.8170 0.0527 0.257 Uiso 1 1 calc R . .
H60C H 0.0908 0.8194 0.1171 0.257 Uiso 1 1 calc R . .
C61 C 0.2851(3) 0.6798(3) 0.0860(3) 0.0568(17) Uani 1 1 d . . .
C62 C 0.3026(3) 0.7067(3) 0.1386(3) 0.0546(17) Uani 1 1 d . . .
C63 C 0.2256(4) 0.6111(3) 0.0383(3) 0.073(2) Uani 1 1 d . . .
H63 H 0.1954 0.5813 0.0371 0.088 Uiso 1 1 calc R . .
C64 C 0.2499(4) 0.6256(4) -0.0106(3) 0.081(3) Uani 1 1 d . . .
C65 C 0.2926(4) 0.6695(4) -0.0101(3) 0.074(2) Uani 1 1 d . . .
C66 C 0.3109(3) 0.6966(3) 0.0395(3) 0.063(2) Uani 1 1 d . . .
C67 C 0.3567(4) 0.7421(3) 0.0467(4) 0.075(2) Uani 1 1 d . . .
H67 H 0.3740 0.7560 0.0157 0.090 Uiso 1 1 calc R . .
C68 C 0.3759(4) 0.7655(3) 0.0955(4) 0.068(2) Uani 1 1 d . . .
H68 H 0.4090 0.7935 0.0982 0.082 Uiso 1 1 calc R . .
C69 C 0.3486(4) 0.7503(3) 0.1436(3) 0.0594(18) Uani 1 1 d . . .
C70 C 0.3660(4) 0.7749(3) 0.1943(3) 0.069(2) Uani 1 1 d . . .
C71 C 0.3344(4) 0.7563(3) 0.2376(3) 0.073(2) Uani 1 1 d . . .
C72 C 0.2900(4) 0.7131(3) 0.2281(3) 0.070(2) Uani 1 1 d . . .
H72 H 0.2701 0.7000 0.2581 0.084 Uiso 1 1 calc R . .
C73 C 0.2268(5) 0.5910(5) -0.0606(3) 0.133(5) Uani 1 1 d . . .
H73A H 0.1972 0.6119 -0.0885 0.199 Uiso 1 1 calc R . .
H73B H 0.2007 0.5603 -0.0501 0.199 Uiso 1 1 calc R . .
H73C H 0.2677 0.5784 -0.0754 0.199 Uiso 1 1 calc R . .
C74 C 0.3180(4) 0.6877(5) -0.0606(3) 0.104(3) Uani 1 1 d . . .
H74A H 0.3069 0.6608 -0.0894 0.156 Uiso 1 1 calc R . .
H74B H 0.3685 0.6929 -0.0529 0.156 Uiso 1 1 calc R . .
H74C H 0.2955 0.7215 -0.0729 0.156 Uiso 1 1 calc R . .
C75 C 0.4129(4) 0.8233(3) 0.2028(4) 0.088(3) Uani 1 1 d . . .
H75A H 0.4351 0.8250 0.2412 0.132 Uiso 1 1 calc R . .
H75B H 0.3853 0.8557 0.1937 0.132 Uiso 1 1 calc R . .
H75C H 0.4487 0.8207 0.1792 0.132 Uiso 1 1 calc R . .
C76 C 0.3477(5) 0.7805(3) 0.2941(4) 0.092(3) Uani 1 1 d . . .
H76A H 0.3181 0.8120 0.2952 0.138 Uiso 1 1 calc R . .
H76B H 0.3965 0.7911 0.3029 0.138 Uiso 1 1 calc R . .
H76C H 0.3369 0.7543 0.3210 0.138 Uiso 1 1 calc R . .
C77 C 0.5017(3) 0.6992(3) 0.3092(2) 0.0462(15) Uani 1 1 d . . .
C78 C 0.5118(3) 0.7242(2) 0.3622(2) 0.0437(14) Uani 1 1 d . . .
C79 C 0.4512(3) 0.6324(3) 0.2542(3) 0.0543(17) Uani 1 1 d . . .
H79 H 0.4239 0.6009 0.2499 0.065 Uiso 1 1 calc R . .
C80 C 0.4764(3) 0.6528(3) 0.2074(3) 0.0580(18) Uani 1 1 d . . .
C81 C 0.5184(3) 0.6971(3) 0.2142(2) 0.0551(17) Uani 1 1 d . . .
C82 C 0.5308(3) 0.7220(3) 0.2660(2) 0.0568(18) Uani 1 1 d . . .
C83 C 0.5689(4) 0.7705(3) 0.2770(3) 0.071(2) Uani 1 1 d . . .
H83 H 0.5884 0.7869 0.2483 0.085 Uiso 1 1 calc R . .
C84 C 0.5779(4) 0.7936(3) 0.3259(3) 0.068(2) Uani 1 1 d . . .
H84 H 0.6042 0.8256 0.3313 0.082 Uiso 1 1 calc R . .
C85 C 0.5491(3) 0.7715(3) 0.3709(2) 0.0490(16) Uani 1 1 d . . .
C86 C 0.5550(3) 0.7961(3) 0.4232(3) 0.0508(16) Uani 1 1 d . . .
C87 C 0.5253(3) 0.7713(2) 0.4633(2) 0.0442(14) Uani 1 1 d . . .
C88 C 0.4909(3) 0.7225(2) 0.4504(2) 0.0400(13) Uani 1 1 d . . .
H88 H 0.4721 0.7050 0.4789 0.048 Uiso 1 1 calc R . .
C89 C 0.4581(4) 0.6241(3) 0.1531(3) 0.066(2) Uani 1 1 d . . .
H89A H 0.4399 0.6499 0.1246 0.099 Uiso 1 1 calc R . .
H89B H 0.4229 0.5969 0.1561 0.099 Uiso 1 1 calc R . .
H89C H 0.4998 0.6071 0.1434 0.099 Uiso 1 1 calc R . .
C90 C 0.5487(4) 0.7203(3) 0.1668(3) 0.081(3) Uani 1 1 d . . .
H90A H 0.5413 0.6954 0.1359 0.122 Uiso 1 1 calc R . .
H90B H 0.5986 0.7262 0.1779 0.122 Uiso 1 1 calc R . .
H90C H 0.5258 0.7542 0.1559 0.122 Uiso 1 1 calc R . .
C91 C 0.5924(4) 0.8484(3) 0.4347(3) 0.074(2) Uani 1 1 d . . .
H91A H 0.5747 0.8667 0.4648 0.111 Uiso 1 1 calc R . .
H91B H 0.5846 0.8708 0.4019 0.111 Uiso 1 1 calc R . .
H91C H 0.6423 0.8418 0.4451 0.111 Uiso 1 1 calc R . .
C92 C 0.5285(4) 0.7934(3) 0.5198(3) 0.0600(18) Uani 1 1 d . . .
H92A H 0.5769 0.8009 0.5353 0.090 Uiso 1 1 calc R . .
H92B H 0.5091 0.7674 0.5429 0.090 Uiso 1 1 calc R . .
H92C H 0.5015 0.8265 0.5182 0.090 Uiso 1 1 calc R . .
C93 C 0.5458(3) 0.5728(2) 0.4582(3) 0.0449(14) Uani 1 1 d . . .
C94 C 0.4885(3) 0.5800(2) 0.4877(2) 0.0407(13) Uani 1 1 d . . .
C95 C 0.5894(3) 0.5835(3) 0.3783(3) 0.064(2) Uani 1 1 d . . .
H95 H 0.5836 0.5951 0.3413 0.077 Uiso 1 1 calc R . .
C96 C 0.6534(4) 0.5614(3) 0.4012(4) 0.075(2) Uani 1 1 d . . .
C97 C 0.6634(3) 0.5433(3) 0.4544(4) 0.069(2) Uani 1 1 d . . .
C98 C 0.6085(3) 0.5490(3) 0.4844(3) 0.0581(18) Uani 1 1 d . . .
C99 C 0.6133(4) 0.5335(3) 0.5397(3) 0.0598(18) Uani 1 1 d . . .
H99 H 0.6544 0.5168 0.5576 0.072 Uiso 1 1 calc R . .
C100 C 0.5599(4) 0.5422(2) 0.5676(3) 0.0580(18) Uani 1 1 d . . .
H100 H 0.5652 0.5322 0.6051 0.070 Uiso 1 1 calc R . .
C101 C 0.4961(3) 0.5656(2) 0.5428(3) 0.0487(15) Uani 1 1 d . . .
C102 C 0.4395(3) 0.5728(2) 0.5716(2) 0.0478(15) Uani 1 1 d . . .
C103 C 0.3796(3) 0.5959(2) 0.5438(2) 0.0464(15) Uani 1 1 d . . .
C104 C 0.3778(3) 0.6089(2) 0.4883(2) 0.0469(15) Uani 1 1 d . . .
H104 H 0.3362 0.6239 0.4692 0.056 Uiso 1 1 calc R . .
C105 C 0.7099(4) 0.5568(4) 0.3649(4) 0.109(3) Uani 1 1 d . . .
H10A H 0.6917 0.5696 0.3280 0.163 Uiso 1 1 calc R . .
H10B H 0.7240 0.5194 0.3630 0.163 Uiso 1 1 calc R . .
H10C H 0.7501 0.5784 0.3804 0.163 Uiso 1 1 calc R . .
C106 C 0.7303(3) 0.5166(3) 0.4806(4) 0.091(3) Uani 1 1 d . . .
H10D H 0.7216 0.4786 0.4860 0.137 Uiso 1 1 calc R . .
H10E H 0.7468 0.5333 0.5161 0.137 Uiso 1 1 calc R . .
H10F H 0.7655 0.5206 0.4567 0.137 Uiso 1 1 calc R . .
C107 C 0.4454(4) 0.5563(3) 0.6317(3) 0.0626(19) Uani 1 1 d . . .
H10G H 0.4746 0.5819 0.6546 0.094 Uiso 1 1 calc R . .
H10H H 0.4662 0.5207 0.6366 0.094 Uiso 1 1 calc R . .
H10I H 0.3990 0.5556 0.6424 0.094 Uiso 1 1 calc R . .
C108 C 0.3155(4) 0.6066(3) 0.5696(3) 0.0622(19) Uani 1 1 d . . .
H10J H 0.2999 0.5734 0.5845 0.093 Uiso 1 1 calc R . .
H10K H 0.2786 0.6207 0.5418 0.093 Uiso 1 1 calc R . .
H10L H 0.3266 0.6328 0.5991 0.093 Uiso 1 1 calc R . .
C1M C 0.2503(5) 0.3049(4) 0.2553(4) 0.093(3) Uiso 1 1 d . . .
C2M C 0.1889(14) 0.6530(9) 0.6356(10) 0.151(9) Uiso 0.50 1 d PD A 2
C3M C 0.217(2) 0.3443(15) 0.0609(15) 0.098(7) Uiso 0.25 1 d PD B 3
C4M C 0.248(4) 0.450(3) 0.0306(15) 0.121(19) Uiso 0.25 1 d PD C 4
C5M C 0.1023(12) 0.7962(7) 0.4600(9) 0.084(6) Uiso 0.50 1 d PD D 5
C6M C 0.1236(11) 0.0902(9) 0.1831(9) 0.111(6) Uiso 0.50 1 d P E 6
C7M C 0.3485(19) 0.5007(14) 0.0140(15) 0.089(6) Uiso 0.25 1 d P F 7
C8M C 0.4138(12) 0.5922(9) 0.8583(10) 0.128(8) Uiso 0.50 1 d PD . .
C9M C 0.0791(13) 0.2633(10) 0.1302(10) 0.125(8) Uiso 0.50 1 d PD D 9
C10M C 0.2855(18) 0.3197(15) 0.6996(15) 0.096(11) Uiso 0.25 1 d PD G 10
C11M C 0.079(2) 0.2719(17) 0.0995(12) 0.102(7) Uiso 0.25 1 d PD H 11
C12M C 0.225(3) 0.413(2) 0.027(2) 0.139(12) Uiso 0.25 1 d PD I 12
C13M C 0.247(2) 0.5980(17) 0.701(2) 0.128(16) Uiso 0.25 1 d PD J 13
C14M C 0.2681(19) 0.5607(13) 0.6843(12) 0.069(8) Uiso 0.25 1 d PD K 14
C15M C 0.278(4) 0.481(4) 0.022(4) 0.28(5) Uiso 0.25 1 d PD L 15
C16M C 0.1201(18) 0.7792(15) 0.4898(14) 0.088(11) Uiso 0.25 1 d PD M 16
C17M C 0.3945(11) 0.4783(9) 0.7457(9) 0.113(5) Uiso 0.50 1 d PD D 17
C18M C 0.408(2) 0.5463(17) 0.0283(16) 0.114(13) Uiso 0.25 1 d PD N 18
C19M C 0.216(3) 0.366(2) 0.727(2) 0.16(2) Uiso 0.25 1 d PD O 19
C20M C 0.3707(18) 0.4290(15) 0.9086(14) 0.098(7) Uiso 0.25 1 d PD . .
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'
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
N4 Co1 N1 90.49(17) . . ?
N4 Co1 N13 95.26(19) . . ?
N1 Co1 N13 99.92(18) . . ?
N4 Co1 N14 172.42(19) . . ?
N1 Co1 N14 90.01(17) . . ?
N13 Co1 N14 77.21(19) . . ?
N4 Co1 N16 96.68(18) . . ?
N1 Co1 N16 94.72(17) . . ?
N13 Co1 N16 160.99(16) . . ?
N14 Co1 N16 90.81(18) . . ?
N4 Co1 N15 95.48(17) . . ?
N1 Co1 N15 169.90(17) . . ?
N13 Co1 N15 87.67(17) . . ?
N14 Co1 N15 85.15(17) . . ?
N16 Co1 N15 76.52(17) . . ?
N5 Co2 N2 94.3(2) . . ?
N5 Co2 N18 167.2(2) . . ?
N2 Co2 N18 91.4(2) . . ?
N5 Co2 N17 91.68(19) . . ?
N2 Co2 N17 93.25(19) . . ?
N18 Co2 N17 76.6(2) . . ?
N5 Co2 N19 92.7(2) . . ?
N2 Co2 N19 166.1(2) . . ?
N18 Co2 N19 84.2(2) . . ?
N17 Co2 N19 98.5(2) . . ?
N5 Co2 N20 93.1(2) . . ?
N2 Co2 N20 90.1(2) . . ?
N18 Co2 N20 98.3(2) . . ?
N17 Co2 N20 173.9(2) . . ?
N19 Co2 N20 77.5(2) . . ?
N3 Co3 N6 89.51(19) . . ?
N3 Co3 N21 97.59(19) . . ?
N6 Co3 N21 90.86(19) . . ?
N3 Co3 N24 91.19(18) . . ?
N6 Co3 N24 100.41(18) . . ?
N21 Co3 N24 165.79(18) . . ?
N3 Co3 N23 167.74(19) . . ?
N6 Co3 N23 90.53(19) . . ?
N21 Co3 N23 94.7(2) . . ?
N24 Co3 N23 76.74(18) . . ?
N3 Co3 N22 96.81(18) . . ?
N6 Co3 N22 166.27(17) . . ?
N21 Co3 N22 76.27(18) . . ?
N24 Co3 N22 91.67(17) . . ?
N23 Co3 N22 85.86(18) . . ?
C9 Co1' C3 87.9(3) . . ?
C9 Co1' C2 91.2(3) . . ?
C3 Co1' C2 88.3(2) . . ?
C9 Co1' C7 91.3(3) . . ?
C3 Co1' C7 179.2(2) . . ?
C2 Co1' C7 91.8(3) . . ?
C9 Co1' C1 179.7(3) . . ?
C3 Co1' C1 92.3(2) . . ?
C2 Co1' C1 88.7(2) . . ?
C7 Co1' C1 88.4(2) . . ?
C9 Co1' C8 88.3(3) . . ?
C3 Co1' C8 89.8(2) . . ?
C2 Co1' C8 178.0(2) . . ?
C7 Co1' C8 90.1(3) . . ?
C1 Co1' C8 91.8(2) . . ?
C10 Co2' C4 90.2(3) . . ?
C10 Co2' C6 177.0(3) . . ?
C4 Co2' C6 90.4(2) . . ?
C10 Co2' C12 90.5(3) . . ?
C4 Co2' C12 178.1(3) . . ?
C6 Co2' C12 89.0(3) . . ?
C10 Co2' C5 90.1(3) . . ?
C4 Co2' C5 89.6(2) . . ?
C6 Co2' C5 86.9(2) . . ?
C12 Co2' C5 92.1(3) . . ?
C10 Co2' C11 88.9(3) . . ?
C4 Co2' C11 86.6(2) . . ?
C6 Co2' C11 94.1(3) . . ?
C12 Co2' C11 91.7(3) . . ?
C5 Co2' C11 176.1(2) . . ?
C1 N1 Co1 157.3(5) . . ?
C2 N2 Co2 162.6(5) . . ?
C3 N3 Co3 160.2(4) . . ?
C4 N4 Co1 166.5(5) . . ?
C5 N5 Co2 161.8(5) . . ?
C6 N6 Co3 164.4(5) . . ?
C15 N13 C13 117.2(5) . . ?
C15 N13 Co1 127.4(4) . . ?
C13 N13 Co1 115.1(4) . . ?
C24 N14 C14 118.0(5) . . ?
C24 N14 Co1 128.1(5) . . ?
C14 N14 Co1 113.9(4) . . ?
C31 N15 C29 116.7(5) . . ?
C31 N15 Co1 128.9(4) . . ?
C29 N15 Co1 113.8(3) . . ?
C40 N16 C30 118.0(5) . . ?
C40 N16 Co1 127.9(4) . . ?
C30 N16 Co1 113.5(3) . . ?
C47 N17 C45 117.9(6) . . ?
C47 N17 Co2 127.6(4) . . ?
C45 N17 Co2 114.5(4) . . ?
C56 N18 C46 117.9(8) . . ?
C56 N18 Co2 126.8(7) . . ?
C46 N18 Co2 115.3(5) . . ?
C63 N19 C61 116.4(6) . . ?
C63 N19 Co2 128.9(5) . . ?
C61 N19 Co2 114.4(5) . . ?
C72 N20 C62 117.4(6) . . ?
C72 N20 Co2 128.5(4) . . ?
C62 N20 Co2 114.1(5) . . ?
C79 N21 C77 118.0(5) . . ?
C79 N21 Co3 126.9(4) . . ?
C77 N21 Co3 115.0(4) . . ?
C88 N22 C78 116.1(5) . . ?
C88 N22 Co3 129.4(4) . . ?
C78 N22 Co3 114.3(4) . . ?
C95 N23 C93 117.8(6) . . ?
C95 N23 Co3 128.2(5) . . ?
C93 N23 Co3 114.0(4) . . ?
C104 N24 C94 117.5(5) . . ?
C104 N24 Co3 128.1(4) . . ?
C94 N24 Co3 114.4(4) . . ?
N1 C1 Co1' 173.2(5) . . ?
N2 C2 Co1' 175.3(5) . . ?
N3 C3 Co1' 178.5(5) . . ?
N4 C4 Co2' 177.7(5) . . ?
N5 C5 Co2' 175.0(5) . . ?
N6 C6 Co2' 175.0(5) . . ?
N7 C7 Co1' 179.3(7) . . ?
N8 C8 Co1' 177.4(6) . . ?
N9 C9 Co1' 177.8(7) . . ?
N10 C10 Co2' 177.6(6) . . ?
N11 C11 Co2' 175.2(6) . . ?
N12 C12 Co2' 178.3(9) . . ?
N13 C13 C18 123.0(7) . . ?
N13 C13 C14 116.3(5) . . ?
C18 C13 C14 120.7(6) . . ?
N14 C14 C21 121.8(6) . . ?
N14 C14 C13 117.3(5) . . ?
C21 C14 C13 120.8(7) . . ?
N13 C15 C16 125.7(7) . . ?
C15 C16 C17 117.1(7) . . ?
C15 C16 C25 119.9(7) . . ?
C17 C16 C25 123.0(7) . . ?
C18 C17 C16 118.4(7) . . ?
C18 C17 C26 120.7(9) . . ?
C16 C17 C26 120.8(9) . . ?
C13 C18 C17 118.4(7) . . ?
C13 C18 C19 117.5(8) . . ?
C17 C18 C19 124.0(8) . . ?
C20 C19 C18 122.1(9) . . ?
C19 C20 C21 122.2(8) . . ?
C14 C21 C22 119.0(7) . . ?
C14 C21 C20 116.6(8) . . ?
C22 C21 C20 124.4(7) . . ?
C23 C22 C21 118.3(6) . . ?
C23 C22 C27 120.4(8) . . ?
C21 C22 C27 121.2(9) . . ?
C22 C23 C24 117.7(7) . . ?
C22 C23 C28 123.8(7) . . ?
C24 C23 C28 118.5(8) . . ?
N14 C24 C23 125.1(7) . . ?
N15 C29 C34 122.9(5) . . ?
N15 C29 C30 116.7(5) . . ?
C34 C29 C30 120.3(5) . . ?
N16 C30 C37 122.4(5) . . ?
N16 C30 C29 116.9(5) . . ?
C37 C30 C29 120.7(5) . . ?
N15 C31 C32 125.1(6) . . ?
C31 C32 C33 118.2(5) . . ?
C31 C32 C41 118.5(6) . . ?
C33 C32 C41 123.3(6) . . ?
C32 C33 C34 117.9(5) . . ?
C32 C33 C42 120.2(5) . . ?
C34 C33 C42 121.9(6) . . ?
C29 C34 C33 119.0(5) . . ?
C29 C34 C35 118.2(5) . . ?
C33 C34 C35 122.8(5) . . ?
C36 C35 C34 121.8(5) . . ?
C35 C36 C37 121.1(6) . . ?
C30 C37 C38 118.7(5) . . ?
C30 C37 C36 117.9(5) . . ?
C38 C37 C36 123.4(5) . . ?
C39 C38 C37 117.6(5) . . ?
C39 C38 C43 120.0(5) . . ?
C37 C38 C43 122.4(5) . . ?
C38 C39 C40 119.3(5) . . ?
C38 C39 C44 122.5(6) . . ?
C40 C39 C44 118.1(5) . . ?
N16 C40 C39 123.9(5) . . ?
C50 C45 N17 122.6(7) . . ?
C50 C45 C46 121.1(7) . . ?
N17 C45 C46 116.2(6) . . ?
N18 C46 C53 121.5(9) . . ?
N18 C46 C45 117.4(6) . . ?
C53 C46 C45 121.1(9) . . ?
N17 C47 C48 123.4(6) . . ?
C49 C48 C47 117.7(7) . . ?
C49 C48 C57 125.8(7) . . ?
C47 C48 C57 116.5(7) . . ?
C48 C49 C50 119.3(7) . . ?
C48 C49 C58 118.2(8) . . ?
C50 C49 C58 122.5(8) . . ?
C45 C50 C49 119.0(7) . . ?
C45 C50 C51 115.5(8) . . ?
C49 C50 C51 125.5(8) . . ?
C52 C51 C50 121.8(10) . . ?
C51 C52 C53 123.3(10) . . ?
C52 C53 C46 117.2(10) . . ?
C52 C53 C54 124.5(11) . . ?
C46 C53 C54 118.3(11) . . ?
C55 C54 C53 118.1(11) . . ?
C55 C54 C59 120.5(14) . . ?
C53 C54 C59 121.3(14) . . ?
C54 C55 C56 119.8(12) . . ?
C54 C55 C60 122.7(14) . . ?
C56 C55 C60 117.5(15) . . ?
N18 C56 C55 124.3(12) . . ?
N19 C61 C66 122.2(7) . . ?
N19 C61 C62 115.6(6) . . ?
C66 C61 C62 122.2(6) . . ?
N20 C62 C69 122.2(7) . . ?
N20 C62 C61 118.1(6) . . ?
C69 C62 C61 119.7(6) . . ?
N19 C63 C64 124.8(7) . . ?
C65 C64 C63 118.6(7) . . ?
C65 C64 C73 124.4(8) . . ?
C63 C64 C73 117.0(8) . . ?
C64 C65 C66 117.9(7) . . ?
C64 C65 C74 121.1(8) . . ?
C66 C65 C74 121.0(8) . . ?
C61 C66 C65 120.1(7) . . ?
C61 C66 C67 115.8(7) . . ?
C65 C66 C67 124.1(7) . . ?
C68 C67 C66 122.4(7) . . ?
C67 C68 C69 123.0(7) . . ?
C70 C69 C62 119.1(6) . . ?
C70 C69 C68 124.2(6) . . ?
C62 C69 C68 116.7(7) . . ?
C69 C70 C71 117.9(6) . . ?
C69 C70 C75 122.6(7) . . ?
C71 C70 C75 119.3(7) . . ?
C72 C71 C70 118.1(7) . . ?
C72 C71 C76 118.9(7) . . ?
C70 C71 C76 123.0(6) . . ?
N20 C72 C71 125.3(7) . . ?
N21 C77 C82 122.4(5) . . ?
N21 C77 C78 117.5(5) . . ?
C82 C77 C78 120.1(5) . . ?
N22 C78 C85 123.3(5) . . ?
N22 C78 C77 116.2(5) . . ?
C85 C78 C77 120.5(5) . . ?
N21 C79 C80 124.3(6) . . ?
C81 C80 C79 117.8(6) . . ?
C81 C80 C89 123.0(6) . . ?
C79 C80 C89 119.2(6) . . ?
C80 C81 C82 118.9(5) . . ?
C80 C81 C90 120.9(6) . . ?
C82 C81 C90 120.1(6) . . ?
C77 C82 C81 118.5(6) . . ?
C77 C82 C83 117.3(6) . . ?
C81 C82 C83 124.1(5) . . ?
C84 C83 C82 122.4(6) . . ?
C83 C84 C85 121.8(6) . . ?
C78 C85 C86 118.6(5) . . ?
C78 C85 C84 117.9(5) . . ?
C86 C85 C84 123.5(6) . . ?
C87 C86 C85 118.4(6) . . ?
C87 C86 C91 120.3(6) . . ?
C85 C86 C91 121.3(5) . . ?
C86 C87 C88 118.1(5) . . ?
C86 C87 C92 123.1(6) . . ?
C88 C87 C92 118.8(5) . . ?
N22 C88 C87 125.4(5) . . ?
N23 C93 C98 122.7(6) . . ?
N23 C93 C94 117.2(5) . . ?
C98 C93 C94 120.1(6) . . ?
N24 C94 C101 122.9(5) . . ?
N24 C94 C93 117.7(5) . . ?
C101 C94 C93 119.4(5) . . ?
N23 C95 C96 123.3(7) . . ?
C97 C96 C95 120.0(7) . . ?
C97 C96 C105 121.9(8) . . ?
C95 C96 C105 118.0(8) . . ?
C96 C97 C98 117.8(7) . . ?
C96 C97 C106 122.5(7) . . ?
C98 C97 C106 119.7(8) . . ?
C97 C98 C99 122.9(7) . . ?
C97 C98 C93 118.3(7) . . ?
C99 C98 C93 118.7(6) . . ?
C100 C99 C98 120.6(6) . . ?
C99 C100 C101 122.4(7) . . ?
C94 C101 C102 119.1(5) . . ?
C94 C101 C100 118.7(6) . . ?
C102 C101 C100 122.2(6) . . ?
C103 C102 C101 117.8(5) . . ?
C103 C102 C107 121.6(6) . . ?
C101 C102 C107 120.6(6) . . ?
C102 C103 C104 118.0(6) . . ?
C102 C103 C108 123.6(5) . . ?
C104 C103 C108 118.4(6) . . ?
N24 C104 C103 124.6(6) . . ?
O5N C5M O5M 110(2) . . ?
O9N C9M O9M 67.1(15) . . ?
O17N C17M O17M 69.6(19) . . ?
O20M C20M O20N 136(6) . . ?
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 N4 2.052(5) . ?
Co1 N1 2.098(4) . ?
Co1 N13 2.131(5) . ?
Co1 N14 2.149(5) . ?
Co1 N16 2.153(4) . ?
Co1 N15 2.164(4) . ?
Co2 N5 2.074(6) . ?
Co2 N2 2.088(6) . ?
Co2 N18 2.135(6) . ?
Co2 N17 2.142(5) . ?
Co2 N19 2.144(5) . ?
Co2 N20 2.156(5) . ?
Co3 N3 2.057(5) . ?
Co3 N6 2.104(5) . ?
Co3 N21 2.145(5) . ?
Co3 N24 2.148(5) . ?
Co3 N23 2.163(5) . ?
Co3 N22 2.167(5) . ?
Co1' C9 1.882(6) . ?
Co1' C3 1.883(6) . ?
Co1' C2 1.894(7) . ?
Co1' C7 1.894(6) . ?
Co1' C1 1.905(6) . ?
Co1' C8 1.906(7) . ?
Co2' C10 1.883(7) . ?
Co2' C4 1.888(6) . ?
Co2' C6 1.900(7) . ?
Co2' C12 1.903(7) . ?
Co2' C5 1.902(7) . ?
Co2' C11 1.904(7) . ?
O1M C1M 1.451(10) . ?
O2M C2M 1.424(17) . ?
O3M C3M 1.467(19) . ?
O4M C4M 1.43(2) . ?
O5M C5M 1.431(17) . ?
O6M C6M 1.40(2) . ?
O7M C7M 1.39(4) . ?
O8M C8M 1.385(16) . ?
O9M C9M 1.486(18) . ?
O10M C10M 1.420(19) . ?
O11M C11M 1.413(19) . ?
O12M C12M 1.46(2) . ?
O13M C13M 1.471(19) . ?
O14M C14M 1.432(19) . ?
O15M C15M 1.43(2) . ?
O16M C16M 1.402(19) . ?
O17M C17M 1.350(18) . ?
O18M C18M 1.439(19) . ?
O19M C19M 1.44(2) . ?
O20M C20M 1.392(19) . ?
O5N C5M 1.418(18) . ?
O9N C9M 1.352(18) . ?
O17N C17M 1.320(17) . ?
O20N C20M 1.43(2) . ?
N1 C1 1.147(6) . ?
N2 C2 1.152(7) . ?
N3 C3 1.142(7) . ?
N4 C4 1.134(6) . ?
N5 C5 1.137(7) . ?
N6 C6 1.149(7) . ?
N7 C7 1.151(8) . ?
N8 C8 1.148(8) . ?
N9 C9 1.144(8) . ?
N10 C10 1.147(8) . ?
N11 C11 1.151(8) . ?
N12 C12 1.140(8) . ?
N13 C15 1.323(7) . ?
N13 C13 1.349(8) . ?
N14 C24 1.315(7) . ?
N14 C14 1.350(8) . ?
N15 C31 1.330(7) . ?
N15 C29 1.355(7) . ?
N16 C40 1.310(6) . ?
N16 C30 1.372(7) . ?
N17 C47 1.335(7) . ?
N17 C45 1.370(8) . ?
N18 C56 1.338(9) . ?
N18 C46 1.340(10) . ?
N19 C63 1.317(9) . ?
N19 C61 1.384(8) . ?
N20 C72 1.308(9) . ?
N20 C62 1.347(8) . ?
N21 C79 1.315(8) . ?
N21 C77 1.348(7) . ?
N22 C88 1.321(7) . ?
N22 C78 1.366(7) . ?
N23 C95 1.321(7) . ?
N23 C93 1.346(8) . ?
N24 C104 1.323(7) . ?
N24 C94 1.342(7) . ?
C13 C18 1.397(9) . ?
C13 C14 1.452(9) . ?
C14 C21 1.403(8) . ?
C15 C16 1.385(9) . ?
C16 C17 1.413(11) . ?
C16 C25 1.497(10) . ?
C17 C18 1.411(11) . ?
C17 C26 1.504(10) . ?
C18 C19 1.442(12) . ?
C19 C20 1.342(13) . ?
C20 C21 1.458(12) . ?
C21 C22 1.424(11) . ?
C22 C23 1.376(11) . ?
C22 C27 1.507(9) . ?
C23 C24 1.409(9) . ?
C23 C28 1.483(11) . ?
C29 C34 1.395(8) . ?
C29 C30 1.442(7) . ?
C30 C37 1.401(8) . ?
C31 C32 1.388(8) . ?
C32 C33 1.393(9) . ?
C32 C41 1.502(8) . ?
C33 C34 1.410(8) . ?
C33 C42 1.503(8) . ?
C34 C35 1.426(8) . ?
C35 C36 1.371(8) . ?
C36 C37 1.432(8) . ?
C37 C38 1.422(8) . ?
C38 C39 1.392(8) . ?
C38 C43 1.487(8) . ?
C39 C40 1.404(8) . ?
C39 C44 1.503(8) . ?
C45 C50 1.370(10) . ?
C45 C46 1.429(10) . ?
C46 C53 1.408(11) . ?
C47 C48 1.404(9) . ?
C48 C49 1.393(11) . ?
C48 C57 1.518(10) . ?
C49 C50 1.405(11) . ?
C49 C58 1.534(10) . ?
C50 C51 1.487(12) . ?
C51 C52 1.322(15) . ?
C52 C53 1.378(16) . ?
C53 C54 1.430(17) . ?
C54 C55 1.350(19) . ?
C54 C59 1.517(14) . ?
C55 C56 1.364(16) . ?
C55 C60 1.546(16) . ?
C61 C66 1.390(9) . ?
C61 C62 1.459(10) . ?
C62 C69 1.406(9) . ?
C63 C64 1.414(10) . ?
C64 C65 1.380(11) . ?
C64 C73 1.519(12) . ?
C65 C66 1.399(11) . ?
C65 C74 1.486(10) . ?
C66 C67 1.443(11) . ?
C67 C68 1.341(11) . ?
C68 C69 1.430(10) . ?
C69 C70 1.390(10) . ?
C70 C71 1.395(10) . ?
C70 C75 1.515(9) . ?
C71 C72 1.385(9) . ?
C71 C76 1.510(11) . ?
C77 C82 1.408(8) . ?
C77 C78 1.438(8) . ?
C78 C85 1.390(8) . ?
C79 C80 1.421(8) . ?
C80 C81 1.375(9) . ?
C80 C89 1.516(9) . ?
C81 C82 1.410(9) . ?
C81 C90 1.509(8) . ?
C82 C83 1.429(9) . ?
C83 C84 1.328(9) . ?
C84 C85 1.433(8) . ?
C85 C86 1.422(9) . ?
C86 C87 1.372(8) . ?
C86 C91 1.505(9) . ?
C87 C88 1.408(8) . ?
C87 C92 1.496(8) . ?
C93 C98 1.422(9) . ?
C93 C94 1.438(8) . ?
C94 C101 1.395(8) . ?
C95 C96 1.401(11) . ?
C96 C97 1.377(11) . ?
C96 C105 1.530(10) . ?
C97 C98 1.402(10) . ?
C97 C106 1.518(10) . ?
C98 C99 1.411(10) . ?
C99 C100 1.352(10) . ?
C100 C101 1.426(9) . ?
C101 C102 1.415(9) . ?
C102 C103 1.387(9) . ?
C102 C107 1.530(8) . ?
C103 C104 1.407(8) . ?
C103 C108 1.511(8) . ?
