#------------------------------------------------------------------------------
#$Date: 2021-07-05 20:05:43 +0300 (Mon, 05 Jul 2021) $
#$Revision: 267103 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/28/7242862.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_7242862
loop_
_publ_author_name
'Yu, Yanan'
'Wang, Zhao'
'Li, Ziping'
'Hang, Xinxin'
'Bi, Yanfeng'
_publ_section_title
;
 Assembly of {Co14} nanoclusters from adenine-modified
 Co4-thiacalix[4]arene units
;
_journal_issue                   24
_journal_name_full               CrystEngComm
_journal_page_first              4382
_journal_page_last               4388
_journal_paper_doi               10.1039/D1CE00440A
_journal_volume                  23
_journal_year                    2021
_chemical_formula_sum            'C115 H73 Cl7 Co14 N40 O18 S12'
_chemical_formula_weight         3761.02
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2021-03-06 deposited with the CCDC.	2021-05-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   22.6762(12)
_cell_length_b                   24.9574(12)
_cell_length_c                   32.1099(16)
_cell_measurement_reflns_used    9598
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      24.8647
_cell_measurement_theta_min      2.2538
_cell_volume                     18172.2(16)
_computing_cell_refinement       'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_data_collection       'Bruker Instrument Service vV6.2.3'
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'XT, VERSION 2014/5'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_measurement_method       'φ & ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0494
_diffrn_reflns_av_unetI/netI     0.0745
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            80952
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.114
_diffrn_reflns_theta_max         25.114
_diffrn_reflns_theta_min         2.254
_exptl_absorpt_coefficient_mu    1.541
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6961
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.375
_exptl_crystal_description       Block
_exptl_crystal_F_000             7504
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.320
_exptl_crystal_size_min          0.300
_refine_diff_density_max         0.734
_refine_diff_density_min         -0.382
_refine_diff_density_rms         0.083
_refine_ls_abs_structure_details
;
 Flack x determined using 9732 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.013(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.984
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1855
_refine_ls_number_reflns         32026
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      0.985
_refine_ls_R_factor_all          0.0644
_refine_ls_R_factor_gt           0.0435
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0674P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1087
_refine_ls_wR_factor_ref         0.1190
_reflns_Friedel_coverage         0.862
_reflns_Friedel_fraction_full    0.984
_reflns_Friedel_fraction_max     0.984
_reflns_number_gt                25451
_reflns_number_total             32026
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1ce00440a2.cif
_cod_data_source_block           Co14_T4A_1'
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-Scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7242862--7242865.cif.
;
_cod_database_code               7242862
_shelx_shelxl_version_number     2014/7
_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.
;
_shelx_estimated_absorpt_t_min   0.638
_shelx_estimated_absorpt_t_max   0.655
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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
Co1 Co 0.09726(4) 0.88590(4) 0.58319(3) 0.0263(2) Uani 1 1 d . . . . .
Co2 Co 0.07147(5) 1.02022(4) 0.57163(3) 0.0281(2) Uani 1 1 d . . . . .
Co3 Co -0.05177(5) 1.00547(4) 0.62701(3) 0.0308(2) Uani 1 1 d . . . . .
Co4 Co -0.02683(4) 0.87917(4) 0.63753(3) 0.0262(2) Uani 1 1 d . . . . .
Co5 Co 0.26538(4) 0.93107(4) 0.71495(3) 0.0244(2) Uani 1 1 d . . . . .
Co6 Co 0.36120(5) 0.95580(4) 0.79205(3) 0.0330(3) Uani 1 1 d . . . . .
Co7 Co 0.33278(4) 1.08206(4) 0.78437(3) 0.0298(2) Uani 1 1 d . . . . .
Co8 Co 0.23625(4) 1.06505(4) 0.70759(3) 0.0228(2) Uani 1 1 d . . . . .
Co9 Co 0.42417(5) 0.94656(4) 0.52565(3) 0.0351(3) Uani 1 1 d . . . . .
Co10 Co 0.40013(5) 1.08175(4) 0.52052(3) 0.0320(2) Uani 1 1 d . . . . .
Co11 Co 0.54314(5) 1.10294(5) 0.54168(4) 0.0458(3) Uani 1 1 d . . . . .
Co12 Co 0.56594(5) 0.97435(5) 0.54484(4) 0.0445(3) Uani 1 1 d . . . . .
Co13 Co 0.29420(5) 1.26274(4) 0.60996(3) 0.0350(3) Uani 1 1 d . . . . .
Co14 Co 0.39722(5) 0.75413(4) 0.63156(4) 0.0402(3) Uani 1 1 d . . . . .
S1 S 0.10009(10) 0.83484(8) 0.51767(6) 0.0365(5) Uani 1 1 d . . . . .
S2 S 0.05890(10) 1.05022(8) 0.49886(6) 0.0373(5) Uani 1 1 d . . . . .
S3 S -0.14661(10) 1.03037(9) 0.58931(8) 0.0451(5) Uani 1 1 d . . . . .
S4 S -0.10359(10) 0.81593(8) 0.60946(7) 0.0382(5) Uani 1 1 d . . . . .
S5 S 0.17895(9) 0.87455(8) 0.73741(6) 0.0295(4) Uani 1 1 d . . . . .
S6 S 0.34132(10) 0.91344(9) 0.86100(6) 0.0394(5) Uani 1 1 d . . . . .
S7 S 0.29739(9) 1.12819(8) 0.84825(6) 0.0336(5) Uani 1 1 d . . . . .
S8 S 0.13256(8) 1.09163(7) 0.72589(5) 0.0257(4) Uani 1 1 d . . . . .
S9 S 0.40659(9) 0.89748(8) 0.45828(7) 0.0377(5) Uani 1 1 d . . . . .
S10 S 0.63947(10) 0.93733(9) 0.49475(8) 0.0471(6) Uani 1 1 d . . . . .
S11 S 0.60155(10) 1.15320(9) 0.48848(8) 0.0482(6) Uani 1 1 d . . . . .
S12 S 0.36803(9) 1.11559(8) 0.45085(6) 0.0328(4) Uani 1 1 d . . . . .
Cl1 Cl 0.04954(8) 0.95706(7) 0.63927(5) 0.0269(4) Uani 1 1 d . . . . .
Cl2 Cl 0.33881(8) 1.01348(8) 0.71889(5) 0.0309(4) Uani 1 1 d . . . . .
Cl3 Cl 0.46894(10) 1.02630(9) 0.57258(6) 0.0421(5) Uani 1 1 d . . . . .
Cl4 Cl 0.30932(11) 1.35087(8) 0.62127(7) 0.0491(6) Uani 1 1 d . . . . .
Cl5 Cl 0.21167(11) 1.24060(9) 0.57405(7) 0.0497(6) Uani 1 1 d . . . . .
Cl6 Cl 0.44574(13) 0.67760(9) 0.64568(9) 0.0677(8) Uani 1 1 d . . . . .
Cl7 Cl 0.31140(12) 0.74905(11) 0.59698(9) 0.0654(7) Uani 1 1 d . . . . .
O1 O 0.0849(2) 0.94855(19) 0.54455(14) 0.0276(11) Uani 1 1 d . . . . .
O2 O -0.0174(2) 1.0193(2) 0.57064(15) 0.0294(12) Uani 1 1 d . . . . .
O3 O -0.0775(2) 0.93262(19) 0.60884(15) 0.0284(11) Uani 1 1 d . . . . .
O4 O 0.0122(2) 0.86255(18) 0.58268(15) 0.0248(11) Uani 1 1 d . . . . .
O5 O 0.2816(2) 0.9260(2) 0.77741(15) 0.0306(12) Uani 1 1 d . . . . .
O6 O 0.3216(2) 1.0175(2) 0.81838(14) 0.0329(12) Uani 1 1 d . . . . .
O7 O 0.2473(2) 1.0825(2) 0.76888(14) 0.0275(12) Uani 1 1 d . . . . .
O8 O 0.2056(2) 0.99044(18) 0.72073(14) 0.0245(11) Uani 1 1 d . . . . .
O9 O 0.3974(2) 1.01002(19) 0.49148(14) 0.0281(11) Uani 1 1 d . . . . .
O10 O 0.4800(2) 1.1049(2) 0.49842(17) 0.0399(14) Uani 1 1 d . . . . .
O11 O 0.5793(3) 1.0403(2) 0.51154(19) 0.0498(16) Uani 1 1 d . . . . .
O12 O 0.5077(2) 0.9473(2) 0.50230(16) 0.0380(13) Uani 1 1 d . . . . .
O13 O -0.0673(3) 0.8991(2) 0.69203(16) 0.0381(13) Uani 1 1 d . . . . .
O14 O -0.0847(3) 0.9878(2) 0.68442(18) 0.0457(15) Uani 1 1 d . . . . .
O15 O 0.4223(3) 1.0785(3) 0.79466(19) 0.0477(15) Uani 1 1 d . . . . .
O16 O 0.4420(3) 0.9907(3) 0.8033(2) 0.0537(17) Uani 1 1 d . . . . .
O17 O 0.6008(3) 1.0934(3) 0.5896(2) 0.082(2) Uani 1 1 d . . . . .
O18 O 0.6194(3) 1.0045(3) 0.5905(2) 0.073(2) Uani 1 1 d . . . . .
N1 N 0.1807(3) 0.9070(3) 0.59947(19) 0.0344(16) Uani 1 1 d . . . . .
N2 N 0.2494(3) 0.9265(3) 0.65024(17) 0.0304(15) Uani 1 1 d . . . . .
N3 N 0.2417(3) 0.9117(3) 0.5385(2) 0.0467(19) Uani 1 1 d . . . . .
N4 N 0.3419(3) 0.9371(3) 0.5559(2) 0.0431(18) Uani 1 1 d . . . . .
N5 N 0.3735(3) 0.9498(3) 0.6259(2) 0.0395(17) Uani 1 1 d . . . . .
H5B H 0.3657 0.9501 0.6527 0.047 Uiso 1 1 calc R U . . .
H5C H 0.4093 0.9573 0.6170 0.047 Uiso 1 1 calc R U . . .
N6 N 0.1578(3) 1.0325(2) 0.59177(18) 0.0314(15) Uani 1 1 d . . . . .
N7 N 0.2230(3) 1.0536(2) 0.64309(18) 0.0300(15) Uani 1 1 d . . . . .
N8 N 0.2177(3) 1.0462(3) 0.5310(2) 0.0390(17) Uani 1 1 d . . . . .
N9 N 0.3174(3) 1.0679(3) 0.5501(2) 0.0395(17) Uani 1 1 d . . . . .
N10 N 0.3478(3) 1.0797(3) 0.6206(2) 0.0393(17) Uani 1 1 d . . . . .
H10F H 0.3386 1.0813 0.6472 0.047 Uiso 1 1 calc R U . . .
H10G H 0.3843 1.0858 0.6126 0.047 Uiso 1 1 calc R U . . .
N11 N 0.1103(3) 0.8195(3) 0.6235(2) 0.0362(16) Uani 1 1 d . . . . .
N12 N 0.1581(3) 0.7505(3) 0.6542(2) 0.0473(19) Uani 1 1 d . . . . .
H12A H 0.1852 0.7263 0.6598 0.057 Uiso 1 1 calc R U . . .
N13 N 0.0237(3) 0.8204(3) 0.66716(19) 0.0340(16) Uani 1 1 d . . . . .
N14 N 0.0254(4) 0.7520(3) 0.7196(2) 0.056(2) Uani 1 1 d . . . . .
N15 N 0.1007(5) 0.6928(4) 0.7288(3) 0.090(4) Uani 1 1 d . . . . .
H15B H 0.0802 0.6788 0.7493 0.108 Uiso 1 1 calc R U . . .
H15C H 0.1355 0.6795 0.7223 0.108 Uiso 1 1 calc R U . . .
N16 N 0.0587(3) 1.0980(3) 0.5999(2) 0.0420(17) Uani 1 1 d . . . . .
N17 N 0.0877(3) 1.1770(2) 0.6260(2) 0.0397(17) Uani 1 1 d . . . . .
H17B H 0.1075 1.2070 0.6293 0.048 Uiso 1 1 calc R U . . .
N18 N -0.0218(3) 1.0794(3) 0.6498(2) 0.0391(17) Uani 1 1 d . . . . .
N19 N -0.0316(3) 1.1481(3) 0.7014(2) 0.0485(19) Uani 1 1 d . . . . .
N20 N 0.0296(4) 1.2236(3) 0.7044(2) 0.0483(19) Uani 1 1 d . . . . .
H20A H 0.0113 1.2337 0.7273 0.058 Uiso 1 1 calc R U . . .
H20B H 0.0584 1.2432 0.6943 0.058 Uiso 1 1 calc R U . . .
N21 N 0.3309(3) 0.8735(2) 0.70860(18) 0.0305(15) Uani 1 1 d . . . . .
N22 N 0.3756(3) 0.7992(3) 0.6817(2) 0.0400(17) Uani 1 1 d . . . . .
N23 N 0.4023(3) 0.8925(3) 0.7633(2) 0.0471(19) Uani 1 1 d . . . . .
N24 N 0.4840(4) 0.8310(4) 0.7643(3) 0.089(4) Uani 1 1 d . . . . .
N25 N 0.4923(6) 0.7579(5) 0.7187(4) 0.143(6) Uani 1 1 d . U . . .
H25A H 0.5255 0.7485 0.7309 0.172 Uiso 1 1 calc R U . . .
H25B H 0.4785 0.7389 0.6978 0.172 Uiso 1 1 calc R U . . .
N26 N 0.2738(3) 1.1415(2) 0.69480(18) 0.0283(14) Uani 1 1 d . . . . .
N27 N 0.2882(3) 1.2212(3) 0.6626(2) 0.0378(17) Uani 1 1 d . . . . .
N28 N 0.3469(3) 1.1508(3) 0.74970(19) 0.0360(16) Uani 1 1 d . . . . .
N29 N 0.3994(5) 1.2328(4) 0.7466(3) 0.082(3) Uani 1 1 d . . . . .
N30 N 0.3833(6) 1.2976(5) 0.6998(4) 0.134(6) Uani 1 1 d . . . . .
H30A H 0.4129 1.3150 0.7112 0.161 Uiso 1 1 calc R U . . .
H30B H 0.3642 1.3116 0.6786 0.161 Uiso 1 1 calc R U . . .
N31 N 0.4531(3) 0.8838(3) 0.5638(2) 0.0382(16) Uani 1 1 d . . . . .
N32 N 0.4487(3) 0.8044(3) 0.5978(2) 0.0469(19) Uani 1 1 d . . . . .
N33 N 0.5557(4) 0.9044(3) 0.5792(3) 0.058(2) Uani 1 1 d . . . . .
N34 N 0.6058(4) 0.8356(5) 0.6146(4) 0.107(4) Uani 1 1 d . . . . .
N35 N 0.5627(5) 0.7515(4) 0.6311(4) 0.103(4) Uani 1 1 d . . . . .
H35B H 0.5322 0.7297 0.6307 0.123 Uiso 1 1 calc R U . . .
H35C H 0.5968 0.7404 0.6409 0.123 Uiso 1 1 calc R U . . .
N36 N 0.4022(3) 1.1550(3) 0.5528(2) 0.0377(16) Uani 1 1 d . . . . .
N37 N 0.3647(3) 1.2306(3) 0.5805(2) 0.0475(19) Uani 1 1 d . . . . .
N38 N 0.5041(3) 1.1689(3) 0.5714(3) 0.061(2) Uani 1 1 d . . . . .
N39 N 0.5220(4) 1.2544(5) 0.6044(5) 0.123(5) Uani 1 1 d . . . . .
N40 N 0.4505(4) 1.3202(4) 0.6106(3) 0.081(3) Uani 1 1 d . . . . .
H40B H 0.4777 1.3428 0.6190 0.097 Uiso 1 1 calc R U . . .
H40C H 0.4135 1.3307 0.6085 0.097 Uiso 1 1 calc R U . . .
C1 C 0.0774(3) 0.9414(3) 0.5043(2) 0.0278(17) Uani 1 1 d . . . . .
C2 C 0.0823(4) 0.8911(3) 0.4856(2) 0.0339(19) Uani 1 1 d . . . . .
C3 C 0.0734(4) 0.8827(4) 0.4432(2) 0.040(2) Uani 1 1 d . . . . .
H3A H 0.0761 0.8477 0.4318 0.048 Uiso 1 1 calc R U . . .
C4 C 0.0605(4) 0.9257(4) 0.4179(3) 0.049(2) Uani 1 1 d . . . . .
H4A H 0.0541 0.9204 0.3889 0.059 Uiso 1 1 calc R U . . .
C5 C 0.0570(4) 0.9752(4) 0.4342(2) 0.042(2) Uani 1 1 d . . . . .
H5A H 0.0498 1.0047 0.4162 0.050 Uiso 1 1 calc R U . . .
C6 C 0.0637(4) 0.9845(3) 0.4777(2) 0.0354(19) Uani 1 1 d . . . . .
C7 C -0.0472(4) 1.0421(3) 0.5395(3) 0.0365(19) Uani 1 1 d . . . . .
C8 C -0.0189(4) 1.0589(3) 0.5028(3) 0.041(2) Uani 1 1 d . . . . .
C9 C -0.0516(5) 1.0821(4) 0.4710(3) 0.059(3) Uani 1 1 d . . . . .
H9A H -0.0325 1.0926 0.4459 0.071 Uiso 1 1 calc R U . . .
C10 C -0.1114(5) 1.0902(5) 0.4754(3) 0.070(3) Uani 1 1 d . . . . .
H10A H -0.1329 1.1074 0.4538 0.085 Uiso 1 1 calc R U . . .
C11 C -0.1400(5) 1.0736(4) 0.5105(3) 0.061(3) Uani 1 1 d . . . . .
H11A H -0.1815 1.0780 0.5127 0.073 Uiso 1 1 calc R U . . .
C12 C -0.1092(4) 1.0506(3) 0.5426(3) 0.045(2) Uani 1 1 d . . . . .
C13 C -0.1285(3) 0.9209(3) 0.5933(2) 0.0327(18) Uani 1 1 d . . . . .
C14 C -0.1678(4) 0.9627(3) 0.5806(3) 0.046(2) Uani 1 1 d . . . . .
C15 C -0.2228(5) 0.9503(4) 0.5632(4) 0.077(4) Uani 1 1 d . . . . .
H15A H -0.2496 0.9781 0.5561 0.092 Uiso 1 1 calc R U . . .
C16 C -0.2381(6) 0.8960(5) 0.5562(5) 0.096(5) Uani 1 1 d . . . . .
H16A H -0.2727 0.8871 0.5411 0.115 Uiso 1 1 calc R U . . .
C17 C -0.2013(5) 0.8557(5) 0.5720(4) 0.076(4) Uani 1 1 d . . . . .
H17A H -0.2134 0.8193 0.5707 0.091 Uiso 1 1 calc R U . . .
C18 C -0.1490(4) 0.8683(3) 0.5890(3) 0.044(2) Uani 1 1 d . . . . .
C19 C -0.0047(3) 0.8222(3) 0.5593(2) 0.0270(17) Uani 1 1 d . . . . .
C20 C -0.0594(4) 0.7953(3) 0.5665(3) 0.036(2) Uani 1 1 d . . . . .
C21 C -0.0764(5) 0.7539(3) 0.5411(3) 0.054(3) Uani 1 1 d . . . . .
H21A H -0.1134 0.7369 0.5456 0.065 Uiso 1 1 calc R U . . .
C22 C -0.0410(5) 0.7369(4) 0.5096(3) 0.063(3) Uani 1 1 d . . . . .
H22A H -0.0532 0.7074 0.4930 0.076 Uiso 1 1 calc R U . . .
C23 C 0.0110(5) 0.7609(3) 0.5013(3) 0.055(3) Uani 1 1 d . . . . .
H23A H 0.0346 0.7488 0.4786 0.065 Uiso 1 1 calc R U . . .
C24 C 0.0302(4) 0.8035(3) 0.5260(2) 0.036(2) Uani 1 1 d . . . . .
C25 C 0.2567(3) 0.8912(3) 0.8013(2) 0.0272(17) Uani 1 1 d . . . . .
C26 C 0.2066(4) 0.8615(3) 0.7878(2) 0.0323(18) Uani 1 1 d . . . . .
C27 C 0.1819(4) 0.8214(3) 0.8123(3) 0.039(2) Uani 1 1 d . . . . .
H27A H 0.1493 0.8014 0.8020 0.047 Uiso 1 1 calc R U . . .
C28 C 0.2040(4) 0.8104(4) 0.8516(3) 0.047(2) Uani 1 1 d . . . . .
H28A H 0.1872 0.7826 0.8680 0.056 Uiso 1 1 calc R U . . .
C29 C 0.2517(4) 0.8408(3) 0.8667(3) 0.043(2) Uani 1 1 d . . . . .
H29A H 0.2658 0.8346 0.8941 0.051 Uiso 1 1 calc R U . . .
C30 C 0.2783(4) 0.8795(3) 0.8422(2) 0.0359(19) Uani 1 1 d . . . . .
C31 C 0.3097(3) 1.0200(3) 0.8590(2) 0.0288(17) Uani 1 1 d . . . . .
C32 C 0.3133(4) 0.9740(3) 0.8842(2) 0.0335(19) Uani 1 1 d . . . . .
C33 C 0.3028(4) 0.9772(4) 0.9259(2) 0.041(2) Uani 1 1 d . . . . .
H33A H 0.3060 0.9458 0.9426 0.049 Uiso 1 1 calc R U . . .
C34 C 0.2877(4) 1.0250(3) 0.9444(2) 0.042(2) Uani 1 1 d . . . . .
H34A H 0.2815 1.0269 0.9736 0.050 Uiso 1 1 calc R U . . .
C35 C 0.2818(3) 1.0699(3) 0.9200(2) 0.0347(19) Uani 1 1 d . . . . .
H35A H 0.2695 1.1026 0.9324 0.042 Uiso 1 1 calc R U . . .
C36 C 0.2934(3) 1.0683(3) 0.8774(2) 0.0316(18) Uani 1 1 d . . . . .
C37 C 0.2098(3) 1.1131(3) 0.7899(2) 0.0270(16) Uani 1 1 d . . . . .
C38 C 0.2238(4) 1.1374(3) 0.8280(2) 0.0335(19) Uani 1 1 d . . . . .
C39 C 0.1851(4) 1.1719(3) 0.8479(2) 0.0355(19) Uani 1 1 d . . . . .
H39A H 0.1968 1.1894 0.8728 0.043 Uiso 1 1 calc R U . . .
C40 C 0.1290(4) 1.1812(3) 0.8313(2) 0.040(2) Uani 1 1 d . . . . .
H40A H 0.1022 1.2041 0.8455 0.048 Uiso 1 1 calc R U . . .
C41 C 0.1128(4) 1.1568(3) 0.7941(2) 0.0345(19) Uani 1 1 d . . . . .
H41A H 0.0751 1.1636 0.7823 0.041 Uiso 1 1 calc R U . . .
C42 C 0.1523(3) 1.1221(3) 0.7741(2) 0.0281(17) Uani 1 1 d . . . . .
C43 C 0.1517(3) 0.9831(3) 0.7354(2) 0.0236(16) Uani 1 1 d . . . . .
C44 C 0.1120(3) 1.0251(3) 0.7405(2) 0.0270(17) Uani 1 1 d . . . . .
C45 C 0.0550(3) 1.0160(3) 0.7554(2) 0.0331(18) Uani 1 1 d . . . . .
H45A H 0.0288 1.0454 0.7586 0.040 Uiso 1 1 calc R U . . .
C46 C 0.0361(4) 0.9657(3) 0.7656(3) 0.039(2) Uani 1 1 d . . . . .
H46A H -0.0026 0.9600 0.7759 0.047 Uiso 1 1 calc R U . . .
C47 C 0.0755(3) 0.9224(3) 0.7605(2) 0.0333(18) Uani 1 1 d . . . . .
H47A H 0.0632 0.8870 0.7671 0.040 Uiso 1 1 calc R U . . .
C48 C 0.1315(3) 0.9315(3) 0.7459(2) 0.0260(16) Uani 1 1 d . . . . .
C49 C 0.3860(3) 1.0061(3) 0.4509(2) 0.0330(19) Uani 1 1 d . . . . .
C50 C 0.3869(3) 0.9569(3) 0.4299(2) 0.0323(18) Uani 1 1 d . . . . .
C51 C 0.3731(4) 0.9527(4) 0.3879(3) 0.043(2) Uani 1 1 d . . . . .
H51A H 0.3746 0.9189 0.3744 0.052 Uiso 1 1 calc R U . . .
C52 C 0.3574(4) 0.9977(4) 0.3658(3) 0.048(2) Uani 1 1 d . . . . .
H52A H 0.3475 0.9949 0.3372 0.058 Uiso 1 1 calc R U . . .
C53 C 0.3561(4) 1.0466(3) 0.3852(2) 0.0375(19) Uani 1 1 d . . . . .
H53A H 0.3453 1.0776 0.3699 0.045 Uiso 1 1 calc R U . . .
C54 C 0.3702(3) 1.0511(3) 0.4263(2) 0.0320(18) Uani 1 1 d . . . . .
C55 C 0.4860(4) 1.1342(3) 0.4633(2) 0.0346(19) Uani 1 1 d . . . . .
C56 C 0.4391(4) 1.1427(3) 0.4371(3) 0.038(2) Uani 1 1 d . . . . .
C57 C 0.4455(5) 1.1716(4) 0.4006(3) 0.052(2) Uani 1 1 d . . . . .
H57A H 0.4128 1.1760 0.3824 0.062 Uiso 1 1 calc R U . . .
C58 C 0.4987(5) 1.1939(4) 0.3908(3) 0.061(3) Uani 1 1 d . . . . .
H58A H 0.5030 1.2138 0.3657 0.073 Uiso 1 1 calc R U . . .
C59 C 0.5466(5) 1.1875(4) 0.4173(3) 0.053(2) Uani 1 1 d . . . . .
H59A H 0.5834 1.2034 0.4105 0.063 Uiso 1 1 calc R U . . .
C60 C 0.5409(4) 1.1580(3) 0.4536(3) 0.042(2) Uani 1 1 d . . . . .
C61 C 0.6235(3) 1.0456(3) 0.4860(3) 0.038(2) Uani 1 1 d . . . . .
C62 C 0.6404(4) 1.0949(4) 0.4697(3) 0.048(2) Uani 1 1 d . . . . .
C63 C 0.6862(4) 1.1001(4) 0.4425(3) 0.064(3) Uani 1 1 d . . . . .
H63A H 0.6971 1.1347 0.4328 0.077 Uiso 1 1 calc R U . . .
C64 C 0.7166(5) 1.0561(4) 0.4289(4) 0.075(4) Uani 1 1 d . . . . .
H64A H 0.7477 1.0600 0.4094 0.090 Uiso 1 1 calc R U . . .
C65 C 0.7017(5) 1.0056(4) 0.4439(3) 0.062(3) Uani 1 1 d . . . . .
H65A H 0.7231 0.9751 0.4349 0.075 Uiso 1 1 calc R U . . .
C66 C 0.6556(4) 0.9997(4) 0.4720(3) 0.047(2) Uani 1 1 d . . . . .
C67 C 0.5247(4) 0.9160(3) 0.4719(3) 0.0362(19) Uani 1 1 d . . . . .
C68 C 0.5844(4) 0.9078(4) 0.4623(3) 0.046(2) Uani 1 1 d . . . . .
C69 C 0.6022(5) 0.8747(4) 0.4309(3) 0.060(3) Uani 1 1 d . . . . .
H69A H 0.6430 0.8696 0.4255 0.072 Uiso 1 1 calc R U . . .
C70 C 0.5592(5) 0.8476(4) 0.4061(4) 0.067(3) Uani 1 1 d . . . . .
H70A H 0.5711 0.8238 0.3846 0.080 Uiso 1 1 calc R U . . .
C71 C 0.4999(5) 0.8564(4) 0.4138(3) 0.057(3) Uani 1 1 d . . . . .
H71A H 0.4709 0.8397 0.3970 0.068 Uiso 1 1 calc R U . . .
C72 C 0.4831(4) 0.8897(3) 0.4461(3) 0.039(2) Uani 1 1 d . . . . .
C73 C 0.1931(4) 0.9155(3) 0.6400(2) 0.0358(19) Uani 1 1 d . . . . .
H73A H 0.1632 0.9138 0.6607 0.043 Uiso 1 1 calc R U . . .
C74 C 0.2758(4) 0.9267(3) 0.6115(3) 0.040(2) Uani 1 1 d . . . . .
C75 C 0.2327(4) 0.9138(3) 0.5796(3) 0.0366(19) Uani 1 1 d . . . . .
C76 C 0.2971(4) 0.9231(4) 0.5299(3) 0.054(3) Uani 1 1 d . . . . .
H76A H 0.3073 0.9213 0.5013 0.065 Uiso 1 1 calc R U . . .
C77 C 0.3320(4) 0.9385(3) 0.5991(3) 0.043(2) Uani 1 1 d . . . . .
C78 C 0.1682(4) 1.0379(3) 0.6323(2) 0.037(2) Uani 1 1 d . . . . .
H78A H 0.1387 1.0310 0.6526 0.044 Uiso 1 1 calc R U . . .
C79 C 0.2080(3) 1.0455(3) 0.5723(2) 0.0273(17) Uani 1 1 d . . . . .
C80 C 0.2490(4) 1.0580(3) 0.6046(2) 0.0333(19) Uani 1 1 d . . . . .
C81 C 0.3065(4) 1.0679(3) 0.5926(3) 0.0352(19) Uani 1 1 d . . . . .
C82 C 0.2732(4) 1.0581(3) 0.5232(3) 0.044(2) Uani 1 1 d . . . . .
H82A H 0.2835 1.0599 0.4946 0.053 Uiso 1 1 calc R U . . .
C83 C 0.1587(4) 0.7872(4) 0.6250(3) 0.045(2) Uani 1 1 d . . . . .
H83A H 0.1907 0.7910 0.6061 0.053 Uiso 1 1 calc R U . . .
C84 C 0.0764(4) 0.8012(3) 0.6548(2) 0.0328(18) Uani 1 1 d . . . . .
C85 C 0.1069(4) 0.7582(3) 0.6735(3) 0.047(2) Uani 1 1 d . . . . .
C86 C 0.0796(5) 0.7335(4) 0.7078(3) 0.059(3) Uani 1 1 d . . . . .
C87 C 0.0024(4) 0.7936(4) 0.6992(3) 0.050(2) Uani 1 1 d . . . . .
H87A H -0.0346 0.8058 0.7093 0.061 Uiso 1 1 calc R U . . .
C88 C 0.0964(4) 1.1391(3) 0.5968(3) 0.042(2) Uani 1 1 d . . . . .
H88A H 0.1262 1.1413 0.5761 0.051 Uiso 1 1 calc R U . . .
C89 C 0.0243(4) 1.1097(3) 0.6332(3) 0.0360(19) Uani 1 1 d . . . . .
C90 C 0.0414(4) 1.1590(3) 0.6494(2) 0.037(2) Uani 1 1 d . . . . .
C91 C 0.0134(4) 1.1778(4) 0.6849(3) 0.048(2) Uani 1 1 d . . . . .
C92 C -0.0469(4) 1.1022(3) 0.6823(3) 0.046(2) Uani 1 1 d . . . . .
H92A H -0.0799 1.0839 0.6937 0.055 Uiso 1 1 calc R U . . .
C93 C 0.3309(4) 0.8333(3) 0.6799(2) 0.0335(19) Uani 1 1 d . . . . .
H93A H 0.3004 0.8298 0.6598 0.040 Uiso 1 1 calc R U . . .
C94 C 0.3811(4) 0.8634(3) 0.7302(2) 0.0359(19) Uani 1 1 d . . . . .
C95 C 0.4081(4) 0.8191(4) 0.7148(3) 0.046(2) Uani 1 1 d . . . . .
C96 C 0.4621(5) 0.8025(5) 0.7323(4) 0.076(4) Uani 1 1 d . . . . .
C97 C 0.4546(5) 0.8744(4) 0.7771(3) 0.064(3) Uani 1 1 d . . . . .
H97A H 0.4728 0.8949 0.7985 0.077 Uiso 1 1 calc R U . . .
C98 C 0.2588(3) 1.1750(3) 0.6644(2) 0.0282(17) Uani 1 1 d . . . . .
H98A H 0.2286 1.1664 0.6450 0.034 Uiso 1 1 calc R U . . .
C99 C 0.3167(3) 1.1680(3) 0.7159(2) 0.0317(18) Uani 1 1 d . . . . .
C100 C 0.3251(4) 1.2170(3) 0.6974(3) 0.040(2) Uani 1 1 d . . . . .
C101 C 0.3676(5) 1.2501(4) 0.7146(3) 0.072(4) Uani 1 1 d . . . . .
C102 C 0.3852(5) 1.1853(4) 0.7629(3) 0.067(3) Uani 1 1 d . . . . .
H10B H 0.4060 1.1755 0.7874 0.080 Uiso 1 1 calc R U . . .
C103 C 0.4214(4) 0.8430(3) 0.5756(3) 0.042(2) Uani 1 1 d . . . . .
H10C H 0.3807 0.8404 0.5688 0.050 Uiso 1 1 calc R U . . .
C104 C 0.5077(4) 0.8730(4) 0.5807(3) 0.048(2) Uani 1 1 d . . . . .
C105 C 0.5057(4) 0.8230(4) 0.6004(3) 0.051(2) Uani 1 1 d . . . . .
C106 C 0.5572(5) 0.8026(5) 0.6163(4) 0.078(4) Uani 1 1 d . . . . .
C107 C 0.6017(5) 0.8842(5) 0.5979(4) 0.082(4) Uani 1 1 d . . . . .
H10D H 0.6356 0.9064 0.5996 0.099 Uiso 1 1 calc R U . . .
C108 C 0.3545(4) 1.1849(3) 0.5600(3) 0.039(2) Uani 1 1 d . . . . .
H10E H 0.3161 1.1745 0.5512 0.047 Uiso 1 1 calc R U . . .
C109 C 0.4467(4) 1.1828(4) 0.5694(3) 0.044(2) Uani 1 1 d . . . . .
C110 C 0.4247(4) 1.2314(4) 0.5858(3) 0.054(2) Uani 1 1 d . . . . .
C111 C 0.4653(5) 1.2693(5) 0.6008(4) 0.084(4) Uani 1 1 d . . . . .
C112 C 0.5381(5) 1.2050(7) 0.5896(5) 0.107(5) Uani 1 1 d . . . . .
H11B H 0.5785 1.1956 0.5927 0.128 Uiso 1 1 calc R U . . .
C113 C -0.0856(4) 0.9436(4) 0.7036(3) 0.046(2) Uani 1 1 d . . . . .
H113 H -0.1026 0.9445 0.7306 0.055 Uiso 1 1 calc R U . . .
C114 C 0.4545(4) 1.0395(4) 0.8016(3) 0.052(2) Uani 1 1 d . . . . .
H114 H 0.4948 1.0478 0.8065 0.063 Uiso 1 1 calc R U . . .
C115 C 0.6281(5) 1.0522(5) 0.6030(3) 0.066(3) Uani 1 1 d . . . . .
H11C H 0.6572 1.0575 0.6239 0.079 Uiso 1 1 calc R U . . .
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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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
O4 Co1 O1 95.0(2) . . ?
O4 Co1 N1 165.5(2) . . ?
O1 Co1 N1 95.0(2) . . ?
O4 Co1 N11 85.0(2) . . ?
O1 Co1 N11 179.5(2) . . ?
N1 Co1 N11 85.2(3) . . ?
O4 Co1 S1 82.43(15) . . ?
O1 Co1 S1 83.05(15) . . ?
N1 Co1 S1 109.26(19) . . ?
N11 Co1 S1 96.49(19) . . ?
O1 Co2 O2 97.7(2) . . ?
O1 Co2 N6 97.1(2) . . ?
O2 Co2 N6 161.0(2) . . ?
O1 Co2 N16 178.7(3) . . ?
O2 Co2 N16 83.3(2) . . ?
N6 Co2 N16 82.1(3) . . ?
O1 Co2 S2 82.99(14) . . ?
O2 Co2 S2 82.71(15) . . ?
N6 Co2 S2 110.94(18) . . ?
N16 Co2 S2 96.29(19) . . ?
O1 Co2 Cl1 81.84(14) . . ?
O2 Co2 Cl1 79.85(15) . . ?
N6 Co2 Cl1 90.53(17) . . ?
N16 Co2 Cl1 99.21(19) . . ?
S2 Co2 Cl1 155.06(7) . . ?
O3 Co3 O2 90.4(2) . . ?
O3 Co3 O14 87.7(2) . . ?
O2 Co3 O14 177.2(2) . . ?
O3 Co3 N18 175.9(2) . . ?
O2 Co3 N18 92.1(2) . . ?
O14 Co3 N18 89.6(3) . . ?
O3 Co3 S3 80.56(15) . . ?
O2 Co3 S3 81.78(15) . . ?
O14 Co3 S3 99.98(19) . . ?
N18 Co3 S3 103.01(19) . . ?
O3 Co3 Cl1 83.16(14) . . ?
O2 Co3 Cl1 82.76(15) . . ?
O14 Co3 Cl1 94.92(18) . . ?
N18 Co3 Cl1 93.93(19) . . ?
S3 Co3 Cl1 157.40(8) . . ?
O3 Co4 O4 89.3(2) . . ?
O3 Co4 O13 88.5(2) . . ?
O4 Co4 O13 177.6(2) . . ?
O3 Co4 N13 177.5(2) . . ?
O4 Co4 N13 90.7(2) . . ?
O13 Co4 N13 91.6(2) . . ?
O3 Co4 S4 81.65(15) . . ?
O4 Co4 S4 82.04(15) . . ?
O13 Co4 S4 98.59(17) . . ?
N13 Co4 S4 95.85(19) . . ?
O3 Co4 Cl1 83.89(15) . . ?
O4 Co4 Cl1 83.12(14) . . ?
O13 Co4 Cl1 95.67(17) . . ?
N13 Co4 Cl1 98.60(19) . . ?
S4 Co4 Cl1 159.36(7) . . ?
O8 Co5 O5 94.34(19) . . ?
O8 Co5 N21 176.5(2) . . ?
O5 Co5 N21 85.7(2) . . ?
O8 Co5 N2 90.9(2) . . ?
O5 Co5 N2 173.4(2) . . ?
N21 Co5 N2 89.4(2) . . ?
O8 Co5 S5 82.08(14) . . ?
O5 Co5 S5 79.87(16) . . ?
N21 Co5 S5 101.37(19) . . ?
N2 Co5 S5 96.78(19) . . ?
O8 Co5 Cl2 81.23(14) . . ?
O5 Co5 Cl2 83.58(16) . . ?
N21 Co5 Cl2 95.29(18) . . ?
N2 Co5 Cl2 101.34(19) . . ?
S5 Co5 Cl2 155.46(7) . . ?
O6 Co6 O5 88.9(2) . . ?
O6 Co6 N23 178.6(3) . . ?
O5 Co6 N23 91.0(3) . . ?
O6 Co6 O16 90.0(2) . . ?
O5 Co6 O16 175.4(2) . . ?
N23 Co6 O16 90.1(3) . . ?
O6 Co6 S6 82.41(15) . . ?
O5 Co6 S6 83.59(15) . . ?
N23 Co6 S6 98.9(2) . . ?
O16 Co6 S6 100.6(2) . . ?
O6 Co7 O7 91.0(2) . . ?
O6 Co7 O15 90.1(2) . . ?
O7 Co7 O15 174.4(2) . . ?
O6 Co7 N28 178.1(2) . . ?
O7 Co7 N28 90.7(2) . . ?
O15 Co7 N28 88.3(3) . . ?
O6 Co7 S7 83.10(15) . . ?
O7 Co7 S7 83.68(14) . . ?
O15 Co7 S7 101.88(18) . . ?
N28 Co7 S7 96.3(2) . . ?
O6 Co7 Cl2 85.39(15) . . ?
O7 Co7 Cl2 81.93(14) . . ?
O15 Co7 Cl2 92.72(18) . . ?
N28 Co7 Cl2 95.65(19) . . ?
S7 Co7 Cl2 161.37(8) . . ?
O7 Co8 O8 92.1(2) . . ?
O7 Co8 N7 175.3(2) . . ?
O8 Co8 N7 91.8(2) . . ?
O7 Co8 N26 86.9(2) . . ?
O8 Co8 N26 176.4(2) . . ?
N7 Co8 N26 89.4(2) . . ?
O7 Co8 S8 80.31(14) . . ?
O8 Co8 S8 82.73(14) . . ?
N7 Co8 S8 97.58(19) . . ?
N26 Co8 S8 100.52(18) . . ?
O7 Co8 Cl2 82.25(15) . . ?
O8 Co8 Cl2 80.12(14) . . ?
N7 Co8 Cl2 101.01(19) . . ?
N26 Co8 Cl2 96.29(18) . . ?
S8 Co8 Cl2 154.99(7) . . ?
O9 Co9 O12 94.2(2) . . ?
O9 Co9 N31 176.7(2) . . ?
O12 Co9 N31 86.0(2) . . ?
O9 Co9 N4 94.1(2) . . ?
O12 Co9 N4 171.7(3) . . ?
N31 Co9 N4 85.7(3) . . ?
O9 Co9 S9 82.36(14) . . ?
O12 Co9 S9 80.53(16) . . ?
N31 Co9 S9 100.9(2) . . ?
N4 Co9 S9 101.5(2) . . ?
O9 Co9 Cl3 80.68(15) . . ?
O12 Co9 Cl3 81.30(16) . . ?
N31 Co9 Cl3 96.1(2) . . ?
N4 Co9 Cl3 99.1(2) . . ?
S9 Co9 Cl3 154.08(8) . . ?
O9 Co10 O10 96.8(2) . . ?
O9 Co10 N36 177.9(2) . . ?
O10 Co10 N36 84.6(2) . . ?
O9 Co10 N9 92.0(2) . . ?
O10 Co10 N9 171.1(2) . . ?
N36 Co10 N9 86.6(3) . . ?
O9 Co10 S12 82.94(14) . . ?
O10 Co10 S12 81.42(16) . . ?
N36 Co10 S12 98.87(19) . . ?
N9 Co10 S12 101.3(2) . . ?
O9 Co10 Cl3 81.26(15) . . ?
O10 Co10 Cl3 81.08(17) . . ?
N36 Co10 Cl3 97.4(2) . . ?
N9 Co10 Cl3 98.7(2) . . ?
S12 Co10 Cl3 154.77(8) . . ?
O10 Co11 O11 88.7(2) . . ?
O10 Co11 O17 172.3(3) . . ?
O11 Co11 O17 90.7(3) . . ?
O10 Co11 N38 89.7(3) . . ?
O11 Co11 N38 178.3(3) . . ?
O17 Co11 N38 91.0(3) . . ?
O10 Co11 S11 83.81(17) . . ?
O11 Co11 S11 81.09(18) . . ?
O17 Co11 S11 103.6(3) . . ?
N38 Co11 S11 98.1(3) . . ?
O10 Co11 Cl3 80.10(17) . . ?
O11 Co11 Cl3 83.22(18) . . ?
O17 Co11 Cl3 92.2(3) . . ?
N38 Co11 Cl3 97.1(3) . . ?
S11 Co11 Cl3 157.73(9) . . ?
O11 Co12 O12 90.7(2) . . ?
O11 Co12 O18 89.4(3) . . ?
O12 Co12 O18 175.4(3) . . ?
O11 Co12 N33 177.5(3) . . ?
O12 Co12 N33 90.3(3) . . ?
O18 Co12 N33 89.7(3) . . ?
O11 Co12 S10 81.82(17) . . ?
O12 Co12 S10 82.94(16) . . ?
O18 Co12 S10 101.6(2) . . ?
N33 Co12 S10 96.1(2) . . ?
O11 Co12 Cl3 84.50(17) . . ?
O12 Co12 Cl3 81.41(16) . . ?
O18 Co12 Cl3 94.0(2) . . ?
N33 Co12 Cl3 97.9(2) . . ?
S10 Co12 Cl3 159.03(9) . . ?
N27 Co13 N37 104.2(3) . . ?
N27 Co13 Cl4 112.5(2) . . ?
N37 Co13 Cl4 110.0(2) . . ?
N27 Co13 Cl5 104.4(2) . . ?
N37 Co13 Cl5 108.5(2) . . ?
Cl4 Co13 Cl5 116.43(10) . . ?
N22 Co14 N32 102.7(3) . . ?
N22 Co14 Cl7 102.4(2) . . ?
N32 Co14 Cl7 105.7(2) . . ?
N22 Co14 Cl6 115.5(2) . . ?
N32 Co14 Cl6 110.6(2) . . ?
Cl7 Co14 Cl6 118.41(12) . . ?
C2 S1 C24 103.3(4) . . ?
C2 S1 Co1 94.6(3) . . ?
C24 S1 Co1 94.3(3) . . ?
C6 S2 C8 101.5(4) . . ?
C6 S2 Co2 94.3(2) . . ?
C8 S2 Co2 94.8(3) . . ?
C14 S3 C12 105.2(4) . . ?
C14 S3 Co3 94.1(3) . . ?
C12 S3 Co3 93.8(3) . . ?
C20 S4 C18 104.6(4) . . ?
C20 S4 Co4 94.0(3) . . ?
C18 S4 Co4 94.1(3) . . ?
C26 S5 C48 102.6(3) . . ?
C26 S5 Co5 95.1(3) . . ?
C48 S5 Co5 93.8(2) . . ?
C30 S6 C32 104.9(4) . . ?
C30 S6 Co6 92.7(3) . . ?
C32 S6 Co6 94.3(3) . . ?
C36 S7 C38 104.6(4) . . ?
C36 S7 Co7 93.6(3) . . ?
C38 S7 Co7 93.5(3) . . ?
C42 S8 C44 103.6(3) . . ?
C42 S8 Co8 94.7(3) . . ?
C44 S8 Co8 93.4(2) . . ?
C72 S9 C50 102.7(4) . . ?
C72 S9 Co9 94.9(3) . . ?
C50 S9 Co9 94.2(3) . . ?
C66 S10 C68 105.5(4) . . ?
C66 S10 Co12 94.5(3) . . ?
C68 S10 Co12 93.6(3) . . ?
C60 S11 C62 102.8(4) . . ?
C60 S11 Co11 93.1(3) . . ?
C62 S11 Co11 94.7(3) . . ?
C54 S12 C56 101.8(4) . . ?
C54 S12 Co10 94.7(3) . . ?
C56 S12 Co10 94.9(3) . . ?
Co4 Cl1 Co3 76.02(6) . . ?
Co4 Cl1 Co2 122.37(7) . . ?
Co3 Cl1 Co2 76.96(6) . . ?
Co5 Cl2 Co8 79.70(6) . . ?
Co5 Cl2 Co7 119.66(7) . . ?
Co8 Cl2 Co7 76.03(6) . . ?
Co10 Cl3 Co9 79.21(7) . . ?
Co10 Cl3 Co12 121.14(8) . . ?
Co9 Cl3 Co12 76.59(7) . . ?
Co10 Cl3 Co11 76.71(6) . . ?
Co9 Cl3 Co11 123.07(8) . . ?
Co12 Cl3 Co11 73.46(6) . . ?
C1 O1 Co2 121.7(5) . . ?
C1 O1 Co1 121.1(5) . . ?
Co2 O1 Co1 116.4(2) . . ?
C7 O2 Co3 123.6(5) . . ?
C7 O2 Co2 120.9(5) . . ?
Co3 O2 Co2 112.2(2) . . ?
C13 O3 Co4 123.0(5) . . ?
C13 O3 Co3 125.5(5) . . ?
Co4 O3 Co3 107.8(2) . . ?
C19 O4 Co4 121.9(4) . . ?
C19 O4 Co1 120.5(4) . . ?
Co4 O4 Co1 110.7(2) . . ?
C25 O5 Co6 120.3(5) . . ?
C25 O5 Co5 123.2(5) . . ?
Co6 O5 Co5 111.6(2) . . ?
C31 O6 Co7 122.1(5) . . ?
C31 O6 Co6 123.3(5) . . ?
Co7 O6 Co6 110.1(2) . . ?
C37 O7 Co7 119.8(4) . . ?
C37 O7 Co8 122.6(4) . . ?
Co7 O7 Co8 111.0(2) . . ?
C43 O8 Co5 123.5(4) . . ?
C43 O8 Co8 121.1(4) . . ?
Co5 O8 Co8 115.1(2) . . ?
C49 O9 Co10 121.6(5) . . ?
C49 O9 Co9 122.1(5) . . ?
Co10 O9 Co9 115.8(2) . . ?
C55 O10 Co11 121.4(5) . . ?
C55 O10 Co10 122.4(5) . . ?
Co11 O10 Co10 113.0(3) . . ?
C61 O11 Co12 122.7(5) . . ?
C61 O11 Co11 122.5(5) . . ?
Co12 O11 Co11 108.8(3) . . ?
C67 O12 Co12 120.8(5) . . ?
C67 O12 Co9 122.9(5) . . ?
Co12 O12 Co9 111.3(2) . . ?
C113 O13 Co4 128.7(5) . . ?
C113 O14 Co3 129.4(5) . . ?
C114 O15 Co7 130.1(6) . . ?
C114 O16 Co6 127.3(6) . . ?
C115 O17 Co11 131.4(7) . . ?
C115 O18 Co12 131.5(7) . . ?
C73 N1 C75 104.7(7) . . ?
C73 N1 Co1 118.9(6) . . ?
C75 N1 Co1 136.3(5) . . ?
C73 N2 C74 101.1(6) . . ?
C73 N2 Co5 114.4(5) . . ?
C74 N2 Co5 144.3(6) . . ?
C76 N3 C75 110.0(8) . . ?
C76 N4 C77 119.5(7) . . ?
C76 N4 Co9 114.0(6) . . ?
C77 N4 Co9 126.2(6) . . ?
C78 N6 C79 106.3(7) . . ?
C78 N6 Co2 119.1(6) . . ?
C79 N6 Co2 133.6(5) . . ?
C78 N7 C80 100.8(6) . . ?
C78 N7 Co8 115.0(5) . . ?
C80 N7 Co8 144.1(6) . . ?
C82 N8 C79 110.3(7) . . ?
C82 N9 C81 119.9(7) . . ?
C82 N9 Co10 113.6(5) . . ?
C81 N9 Co10 126.5(6) . . ?
C84 N11 C83 103.4(6) . . ?
C84 N11 Co1 129.9(5) . . ?
C83 N11 Co1 126.6(6) . . ?
C83 N12 C85 103.9(7) . . ?
C87 N13 C84 111.9(7) . . ?
C87 N13 Co4 120.7(6) . . ?
C84 N13 Co4 127.1(5) . . ?
C87 N14 C86 118.6(8) . . ?
C88 N16 C89 105.1(7) . . ?
C88 N16 Co2 124.9(6) . . ?
C89 N16 Co2 127.0(5) . . ?
C88 N17 C90 105.3(7) . . ?
C92 N18 C89 113.0(7) . . ?
C92 N18 Co3 121.0(6) . . ?
C89 N18 Co3 125.9(5) . . ?
C92 N19 C91 118.5(8) . . ?
C94 N21 C93 102.1(6) . . ?
C94 N21 Co5 132.7(5) . . ?
C93 N21 Co5 125.1(5) . . ?
C93 N22 C95 102.2(7) . . ?
C93 N22 Co14 120.5(6) . . ?
C95 N22 Co14 132.9(6) . . ?
C97 N23 C94 112.9(8) . . ?
C97 N23 Co6 120.6(6) . . ?
C94 N23 Co6 126.5(6) . . ?
C97 N24 C96 118.7(9) . . ?
C98 N26 C99 104.2(6) . . ?
C98 N26 Co8 127.0(5) . . ?
C99 N26 Co8 128.7(5) . . ?
C98 N27 C100 101.5(6) . . ?
C98 N27 Co13 121.5(5) . . ?
C100 N27 Co13 132.6(6) . . ?
C102 N28 C99 113.1(7) . . ?
C102 N28 Co7 118.6(6) . . ?
C99 N28 Co7 128.0(5) . . ?
C101 N29 C102 117.4(8) . . ?
C103 N31 C104 103.1(7) . . ?
C103 N31 Co9 125.6(6) . . ?
C104 N31 Co9 131.2(6) . . ?
C103 N32 C105 102.9(8) . . ?
C103 N32 Co14 117.4(6) . . ?
C105 N32 Co14 135.9(6) . . ?
C107 N33 C104 113.9(9) . . ?
C107 N33 Co12 118.7(7) . . ?
C104 N33 Co12 126.9(6) . . ?
C107 N34 C106 120.3(10) . . ?
C108 N36 C109 104.8(7) . . ?
C108 N36 Co10 123.6(6) . . ?
C109 N36 Co10 131.6(6) . . ?
C108 N37 C110 104.3(7) . . ?
C108 N37 Co13 115.6(6) . . ?
C110 N37 Co13 136.0(7) . . ?
C112 N38 C109 114.2(9) . . ?
C112 N38 Co11 119.3(8) . . ?
C109 N38 Co11 125.9(6) . . ?
C111 N39 C112 118.3(10) . . ?
O1 C1 C2 122.3(7) . . ?
O1 C1 C6 121.3(7) . . ?
C2 C1 C6 116.4(7) . . ?
C3 C2 C1 122.9(7) . . ?
C3 C2 S1 118.7(6) . . ?
C1 C2 S1 118.4(5) . . ?
C4 C3 C2 119.5(8) . . ?
C5 C4 C3 119.9(8) . . ?
C4 C5 C6 121.8(8) . . ?
C1 C6 C5 119.5(8) . . ?
C1 C6 S2 119.2(6) . . ?
C5 C6 S2 121.3(6) . . ?
O2 C7 C8 121.6(8) . . ?
O2 C7 C12 120.9(8) . . ?
C8 C7 C12 117.5(8) . . ?
C9 C8 C7 120.0(9) . . ?
C9 C8 S2 121.7(8) . . ?
C7 C8 S2 118.3(6) . . ?
C10 C9 C8 120.6(10) . . ?
C11 C10 C9 120.6(9) . . ?
C10 C11 C12 120.3(10) . . ?
C11 C12 C7 121.0(9) . . ?
C11 C12 S3 120.3(8) . . ?
C7 C12 S3 118.8(7) . . ?
O3 C13 C18 123.1(7) . . ?
O3 C13 C14 120.1(7) . . ?
C18 C13 C14 116.8(7) . . ?
C15 C14 C13 120.4(8) . . ?
C15 C14 S3 120.9(7) . . ?
C13 C14 S3 118.7(6) . . ?
C14 C15 C16 119.5(10) . . ?
C17 C16 C15 119.0(10) . . ?
C18 C17 C16 120.3(10) . . ?
C17 C18 C13 123.5(9) . . ?
C17 C18 S4 119.1(7) . . ?
C13 C18 S4 117.3(6) . . ?
O4 C19 C24 121.5(7) . . ?
O4 C19 C20 121.6(7) . . ?
C24 C19 C20 116.9(7) . . ?
C21 C20 C19 120.2(8) . . ?
C21 C20 S4 121.3(7) . . ?
C19 C20 S4 118.4(6) . . ?
C22 C21 C20 120.6(9) . . ?
C23 C22 C21 121.8(9) . . ?
C22 C23 C24 119.7(9) . . ?
C23 C24 C19 120.7(8) . . ?
C23 C24 S1 121.5(7) . . ?
C19 C24 S1 117.8(6) . . ?
O5 C25 C26 121.3(6) . . ?
O5 C25 C30 122.2(7) . . ?
C26 C25 C30 116.5(7) . . ?
C27 C26 C25 121.6(7) . . ?
C27 C26 S5 120.6(7) . . ?
C25 C26 S5 117.8(6) . . ?
C28 C27 C26 120.9(9) . . ?
C27 C28 C29 119.0(8) . . ?
C30 C29 C28 121.0(7) . . ?
C29 C30 C25 120.9(8) . . ?
C29 C30 S6 119.6(6) . . ?
C25 C30 S6 119.5(6) . . ?
O6 C31 C36 120.7(7) . . ?
O6 C31 C32 120.9(7) . . ?
C36 C31 C32 118.4(6) . . ?
C33 C32 C31 120.6(7) . . ?
C33 C32 S6 121.0(6) . . ?
C31 C32 S6 117.8(6) . . ?
C32 C33 C34 121.0(8) . . ?
C35 C34 C33 119.2(7) . . ?
C34 C35 C36 121.1(8) . . ?
C35 C36 C31 119.5(7) . . ?
C35 C36 S7 120.4(6) . . ?
C31 C36 S7 119.5(6) . . ?
O7 C37 C38 123.2(7) . . ?
O7 C37 C42 119.9(6) . . ?
C38 C37 C42 116.8(7) . . ?
C39 C38 C37 121.7(7) . . ?
C39 C38 S7 120.0(6) . . ?
C37 C38 S7 117.9(6) . . ?
C38 C39 C40 120.4(7) . . ?
C41 C40 C39 119.6(8) . . ?
C40 C41 C42 119.6(8) . . ?
C41 C42 C37 121.5(7) . . ?
C41 C42 S8 120.1(6) . . ?
C37 C42 S8 118.2(6) . . ?
O8 C43 C44 122.3(6) . . ?
O8 C43 C48 120.9(6) . . ?
C44 C43 C48 116.8(6) . . ?
C43 C44 C45 121.1(7) . . ?
C43 C44 S8 120.1(5) . . ?
C45 C44 S8 118.8(6) . . ?
C46 C45 C44 121.4(7) . . ?
C45 C46 C47 118.5(7) . . ?
C48 C47 C46 119.9(7) . . ?
C47 C48 C43 122.3(7) . . ?
C47 C48 S5 118.2(6) . . ?
C43 C48 S5 119.3(5) . . ?
O9 C49 C50 122.2(7) . . ?
O9 C49 C54 122.4(7) . . ?
C50 C49 C54 115.4(7) . . ?
C51 C50 C49 122.0(8) . . ?
C51 C50 S9 119.2(6) . . ?
C49 C50 S9 118.9(6) . . ?
C52 C51 C50 119.9(8) . . ?
C53 C52 C51 119.9(8) . . ?
C54 C53 C52 120.6(8) . . ?
C53 C54 C49 122.2(7) . . ?
C53 C54 S12 119.6(6) . . ?
C49 C54 S12 118.2(6) . . ?
O10 C55 C56 121.1(7) . . ?
O10 C55 C60 120.0(8) . . ?
C56 C55 C60 118.8(7) . . ?
C55 C56 C57 121.2(8) . . ?
C55 C56 S12 119.0(6) . . ?
C57 C56 S12 119.8(7) . . ?
C58 C57 C56 120.1(10) . . ?
C57 C58 C59 120.1(9) . . ?
C60 C59 C58 120.3(9) . . ?
C59 C60 C55 119.4(8) . . ?
C59 C60 S11 119.6(7) . . ?
C55 C60 S11 121.0(6) . . ?
O11 C61 C62 122.6(8) . . ?
O11 C61 C66 120.6(7) . . ?
C62 C61 C66 116.7(7) . . ?
C63 C62 C61 122.4(9) . . ?
C63 C62 S11 120.6(8) . . ?
C61 C62 S11 116.9(6) . . ?
C62 C63 C64 120.8(10) . . ?
C63 C64 C65 119.7(9) . . ?
C66 C65 C64 120.3(9) . . ?
C65 C66 C61 120.2(8) . . ?
C65 C66 S10 121.4(7) . . ?
C61 C66 S10 118.2(6) . . ?
O12 C67 C68 122.4(8) . . ?
O12 C67 C72 121.0(7) . . ?
C68 C67 C72 116.5(8) . . ?
C69 C68 C67 122.4(9) . . ?
C69 C68 S10 118.4(8) . . ?
C67 C68 S10 119.0(7) . . ?
C68 C69 C70 119.8(9) . . ?
C71 C70 C69 119.1(10) . . ?
C72 C71 C70 119.9(10) . . ?
C71 C72 C67 122.2(8) . . ?
C71 C72 S9 119.7(7) . . ?
C67 C72 S9 118.0(6) . . ?
N2 C73 N1 117.7(7) . . ?
C77 C74 N2 131.8(8) . . ?
C77 C74 C75 118.2(8) . . ?
N2 C74 C75 110.0(7) . . ?
N3 C75 N1 126.5(7) . . ?
N3 C75 C74 127.0(8) . . ?
N1 C75 C74 106.5(7) . . ?
N3 C76 N4 129.9(9) . . ?
N5 C77 C74 121.9(9) . . ?
N5 C77 N4 122.6(8) . . ?
C74 C77 N4 115.5(8) . . ?
N6 C78 N7 116.5(8) . . ?
N6 C79 N8 127.1(7) . . ?
N6 C79 C80 105.5(7) . . ?
N8 C79 C80 127.4(7) . . ?
N7 C80 C81 132.0(8) . . ?
N7 C80 C79 110.9(7) . . ?
C81 C80 C79 116.9(7) . . ?
N10 C81 C80 121.0(8) . . ?
N10 C81 N9 122.7(8) . . ?
C80 C81 N9 116.2(7) . . ?
N8 C82 N9 129.2(8) . . ?
N12 C83 N11 115.5(8) . . ?
N13 C84 N11 127.2(7) . . ?
N13 C84 C85 125.5(7) . . ?
N11 C84 C85 107.3(7) . . ?
N12 C85 C86 133.3(8) . . ?
N12 C85 C84 109.9(8) . . ?
C86 C85 C84 116.8(8) . . ?
N15 C86 N14 116.7(9) . . ?
N15 C86 C85 125.6(10) . . ?
N14 C86 C85 117.7(8) . . ?
N13 C87 N14 129.4(9) . . ?
N16 C88 N17 113.2(8) . . ?
N16 C89 C90 108.9(7) . . ?
N16 C89 N18 128.0(7) . . ?
C90 C89 N18 123.1(8) . . ?
N17 C90 C91 133.8(8) . . ?
N17 C90 C89 107.4(7) . . ?
C91 C90 C89 118.6(9) . . ?
N20 C91 N19 118.7(8) . . ?
N20 C91 C90 122.8(9) . . ?
N19 C91 C90 118.5(8) . . ?
N18 C92 N19 128.2(9) . . ?
N22 C93 N21 116.2(7) . . ?
N21 C94 C95 110.1(7) . . ?
N21 C94 N23 126.3(7) . . ?
C95 C94 N23 123.6(8) . . ?
C94 C95 N22 109.3(7) . . ?
C94 C95 C96 119.1(9) . . ?
N22 C95 C96 131.6(8) . . ?
N24 C96 N25 119.1(10) . . ?
N24 C96 C95 118.1(9) . . ?
N25 C96 C95 122.8(10) . . ?
N24 C97 N23 127.5(9) . . ?
N26 C98 N27 116.5(7) . . ?
N28 C99 N26 127.6(7) . . ?
N28 C99 C100 123.9(7) . . ?
N26 C99 C100 108.5(6) . . ?
C99 C100 C101 117.1(8) . . ?
C99 C100 N27 109.1(7) . . ?
C101 C100 N27 133.7(8) . . ?
N30 C101 N29 114.9(9) . . ?
N30 C101 C100 125.3(10) . . ?
N29 C101 C100 119.6(9) . . ?
N28 C102 N29 128.6(9) . . ?
N31 C103 N32 117.3(9) . . ?
N33 C104 N31 126.8(8) . . ?
N33 C104 C105 124.3(9) . . ?
N31 C104 C105 108.9(9) . . ?
C106 C105 N32 134.1(9) . . ?
C106 C105 C104 118.1(10) . . ?
N32 C105 C104 107.7(8) . . ?
N35 C106 C105 123.6(11) . . ?
N35 C106 N34 119.9(10) . . ?
C105 C106 N34 116.4(10) . . ?
N33 C107 N34 126.6(12) . . ?
N36 C108 N37 114.9(8) . . ?
N36 C109 N38 128.1(8) . . ?
N36 C109 C110 109.1(8) . . ?
N38 C109 C110 122.9(8) . . ?
N37 C110 C111 134.7(9) . . ?
N37 C110 C109 106.9(8) . . ?
C111 C110 C109 118.3(9) . . ?
N39 C111 N40 118.6(10) . . ?
N39 C111 C110 118.1(11) . . ?
N40 C111 C110 123.2(11) . . ?
N38 C112 N39 127.7(12) . . ?
O13 C113 O14 129.1(7) . . ?
O15 C114 O16 129.8(9) . . ?
O18 C115 O17 124.9(10) . . ?
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 O4 2.015(5) . ?
Co1 O1 2.016(5) . ?
Co1 N1 2.032(7) . ?
Co1 N11 2.123(6) . ?
Co1 S1 2.460(2) . ?
Co2 O1 2.012(5) . ?
Co2 O2 2.015(5) . ?
Co2 N6 2.083(7) . ?
Co2 N16 2.162(7) . ?
Co2 S2 2.470(2) . ?
Co2 Cl1 2.729(2) . ?
Co3 O3 1.997(5) . ?
Co3 O2 2.001(5) . ?
Co3 O14 2.037(6) . ?
Co3 N18 2.097(7) . ?
Co3 S3 2.545(2) . ?
Co3 Cl1 2.625(2) . ?
Co4 O3 1.988(5) . ?
Co4 O4 2.014(5) . ?
Co4 O13 2.037(5) . ?
Co4 N13 2.090(6) . ?
Co4 S4 2.517(2) . ?
Co4 Cl1 2.604(2) . ?
Co5 O8 2.016(5) . ?
Co5 O5 2.043(5) . ?
Co5 N21 2.078(6) . ?
Co5 N2 2.112(6) . ?
Co5 S5 2.520(2) . ?
Co5 Cl2 2.649(2) . ?
Co6 O6 1.972(5) . ?
Co6 O5 2.008(5) . ?
Co6 N23 2.055(7) . ?
Co6 O16 2.061(6) . ?
Co6 S6 2.495(2) . ?
Co7 O6 1.964(5) . ?
Co7 O7 2.002(5) . ?
Co7 O15 2.060(6) . ?
Co7 N28 2.070(6) . ?
Co7 S7 2.485(2) . ?
Co7 Cl2 2.715(2) . ?
Co8 O7 2.031(4) . ?
Co8 O8 2.032(5) . ?
Co8 N7 2.112(6) . ?
Co8 N26 2.130(6) . ?
Co8 S8 2.513(2) . ?
Co8 Cl2 2.683(2) . ?
Co9 O9 2.020(5) . ?
Co9 O12 2.037(5) . ?
Co9 N31 2.093(7) . ?
Co9 N4 2.117(7) . ?
Co9 S9 2.518(2) . ?
Co9 Cl3 2.695(2) . ?
Co10 O9 2.020(5) . ?
Co10 O10 2.029(6) . ?
Co10 N36 2.103(7) . ?
Co10 N9 2.131(7) . ?
Co10 S12 2.500(2) . ?
Co10 Cl3 2.673(2) . ?
Co11 O10 1.995(6) . ?
Co11 O11 2.013(6) . ?
Co11 O17 2.033(7) . ?
Co11 N38 2.098(8) . ?
Co11 S11 2.499(3) . ?
Co11 Cl3 2.734(3) . ?
Co12 O11 1.986(6) . ?
Co12 O12 2.016(6) . ?
Co12 O18 2.046(8) . ?
Co12 N33 2.077(8) . ?
Co12 S10 2.494(3) . ?
Co12 Cl3 2.704(2) . ?
Co13 N27 1.987(6) . ?
Co13 N37 2.023(8) . ?
Co13 Cl4 2.256(2) . ?
Co13 Cl5 2.267(3) . ?
Co14 N22 2.025(7) . ?
Co14 N32 2.028(8) . ?
Co14 Cl7 2.244(3) . ?
Co14 Cl6 2.250(3) . ?
S1 C2 1.787(8) . ?
S1 C24 1.788(9) . ?
S2 C6 1.777(9) . ?
S2 C8 1.783(10) . ?
S3 C14 1.777(9) . ?
S3 C12 1.797(10) . ?
S4 C20 1.781(9) . ?
S4 C18 1.788(9) . ?
S5 C26 1.765(8) . ?
S5 C48 1.804(7) . ?
S6 C30 1.767(9) . ?
S6 C32 1.801(8) . ?
S7 C36 1.766(8) . ?
S7 C38 1.804(8) . ?
S8 C42 1.783(7) . ?
S8 C44 1.788(7) . ?
S9 C72 1.789(9) . ?
S9 C50 1.795(8) . ?
S10 C66 1.759(9) . ?
S10 C68 1.785(10) . ?
S11 C60 1.777(9) . ?
S11 C62 1.805(10) . ?
S12 C54 1.793(8) . ?
S12 C56 1.802(8) . ?
O1 C1 1.316(8) . ?
O2 C7 1.333(9) . ?
O3 C13 1.293(9) . ?
O4 C19 1.312(8) . ?
O5 C25 1.288(9) . ?
O6 C31 1.332(8) . ?
O7 C37 1.327(9) . ?
O8 C43 1.324(8) . ?
O9 C49 1.331(9) . ?
O10 C55 1.350(9) . ?
O11 C61 1.302(9) . ?
O12 C67 1.308(9) . ?
O13 C113 1.241(11) . ?
O14 C113 1.264(11) . ?
O15 C114 1.237(11) . ?
O16 C114 1.250(11) . ?
O17 C115 1.277(12) . ?
O18 C115 1.272(12) . ?
N1 C73 1.350(9) . ?
N1 C75 1.350(10) . ?
N2 C73 1.346(10) . ?
N2 C74 1.381(10) . ?
N3 C76 1.318(12) . ?
N3 C75 1.338(11) . ?
N4 C76 1.358(13) . ?
N4 C77 1.408(11) . ?
N5 C77 1.305(11) . ?
N6 C78 1.329(9) . ?
N6 C79 1.340(10) . ?
N7 C78 1.348(10) . ?
N7 C80 1.375(10) . ?
N8 C82 1.317(11) . ?
N8 C79 1.343(10) . ?
N9 C82 1.343(11) . ?
N9 C81 1.388(10) . ?
N10 C81 1.333(10) . ?
N11 C84 1.347(10) . ?
N11 C83 1.362(10) . ?
N12 C83 1.313(11) . ?
N12 C85 1.329(11) . ?
N13 C87 1.319(10) . ?
N13 C84 1.347(10) . ?
N14 C87 1.333(11) . ?
N14 C86 1.367(12) . ?
N15 C86 1.309(12) . ?
N16 C88 1.338(10) . ?
N16 C89 1.356(11) . ?
N17 C88 1.346(10) . ?
N17 C90 1.366(11) . ?
N18 C92 1.319(11) . ?
N18 C89 1.395(11) . ?
N19 C92 1.346(11) . ?
N19 C91 1.367(12) . ?
N20 C91 1.354(11) . ?
N21 C94 1.355(10) . ?
N21 C93 1.362(10) . ?
N22 C93 1.325(10) . ?
N22 C95 1.385(11) . ?
N23 C97 1.345(11) . ?
N23 C94 1.374(10) . ?
N24 C97 1.336(13) . ?
N24 C96 1.345(13) . ?
N25 C96 1.379(14) . ?
N26 C98 1.329(9) . ?
N26 C99 1.356(9) . ?
N27 C98 1.333(10) . ?
N27 C100 1.401(10) . ?
N28 C102 1.294(11) . ?
N28 C99 1.352(10) . ?
N29 C101 1.328(13) . ?
N29 C102 1.336(12) . ?
N30 C101 1.326(13) . ?
N31 C103 1.304(11) . ?
N31 C104 1.378(12) . ?
N32 C103 1.349(11) . ?
N32 C105 1.375(12) . ?
N33 C107 1.304(12) . ?
N33 C104 1.343(12) . ?
N34 C107 1.329(14) . ?
N34 C106 1.378(15) . ?
N35 C106 1.368(14) . ?
N36 C108 1.333(10) . ?
N36 C109 1.334(11) . ?
N37 C108 1.336(10) . ?
N37 C110 1.371(12) . ?
N38 C112 1.322(14) . ?
N38 C109 1.350(12) . ?
N39 C111 1.344(15) . ?
N39 C112 1.371(17) . ?
N40 C111 1.351(14) . ?
C1 C2 1.396(11) . ?
C1 C6 1.409(11) . ?
C2 C3 1.393(11) . ?
C3 C4 1.376(12) . ?
C4 C5 1.344(13) . ?
C5 C6 1.426(11) . ?
C7 C8 1.406(12) . ?
C7 C12 1.425(12) . ?
C8 C9 1.389(12) . ?
C9 C10 1.380(15) . ?
C10 C11 1.363(15) . ?
C11 C12 1.372(13) . ?
C13 C18 1.400(11) . ?
C13 C14 1.431(11) . ?
C14 C15 1.403(13) . ?
C15 C16 1.415(16) . ?
C16 C17 1.403(16) . ?
C17 C18 1.343(13) . ?
C19 C24 1.410(11) . ?
C19 C20 1.429(11) . ?
C20 C21 1.372(12) . ?
C21 C22 1.359(14) . ?
C22 C23 1.349(14) . ?
C23 C24 1.398(12) . ?
C25 C26 1.424(11) . ?
C25 C30 1.433(10) . ?
C26 C27 1.392(11) . ?
C27 C28 1.383(12) . ?
C28 C29 1.408(13) . ?
C29 C30 1.385(12) . ?
C31 C36 1.394(11) . ?
C31 C32 1.406(11) . ?
C32 C33 1.364(11) . ?
C33 C34 1.376(12) . ?
C34 C35 1.373(11) . ?
C35 C36 1.394(10) . ?
C37 C38 1.403(10) . ?
C37 C42 1.418(10) . ?
C38 C39 1.385(11) . ?
C39 C40 1.397(12) . ?
C40 C41 1.391(11) . ?
C41 C42 1.401(11) . ?
C43 C44 1.390(10) . ?
C43 C48 1.407(10) . ?
C44 C45 1.397(10) . ?
C45 C46 1.366(11) . ?
C46 C47 1.410(11) . ?
C47 C48 1.372(10) . ?
C49 C50 1.402(11) . ?
C49 C54 1.420(11) . ?
C50 C51 1.390(11) . ?
C51 C52 1.375(12) . ?
C52 C53 1.370(12) . ?
C53 C54 1.361(11) . ?
C55 C56 1.374(12) . ?
C55 C60 1.413(12) . ?
C56 C57 1.383(12) . ?
C57 C58 1.366(13) . ?
C58 C59 1.389(14) . ?
C59 C60 1.385(12) . ?
C61 C62 1.391(12) . ?
C61 C66 1.429(12) . ?
C62 C63 1.363(13) . ?
C63 C64 1.366(14) . ?
C64 C65 1.391(14) . ?
C65 C66 1.387(12) . ?
C67 C68 1.404(12) . ?
C67 C72 1.416(12) . ?
C68 C69 1.364(13) . ?
C69 C70 1.429(15) . ?
C70 C71 1.384(14) . ?
C71 C72 1.383(12) . ?
C74 C77 1.365(12) . ?
C74 C75 1.452(12) . ?
C79 C80 1.427(11) . ?
C80 C81 1.380(11) . ?
C84 C85 1.410(11) . ?
C85 C86 1.405(13) . ?
C89 C90 1.392(11) . ?
C90 C91 1.387(12) . ?
C94 C95 1.357(11) . ?
C95 C96 1.409(13) . ?
C99 C100 1.375(11) . ?
C100 C101 1.383(12) . ?
C104 C105 1.399(13) . ?
C105 C106 1.372(14) . ?
C109 C110 1.415(12) . ?
C110 C111 1.405(14) . ?
