#------------------------------------------------------------------------------
#$Date: 2016-03-22 12:40:15 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178958 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/87/4118713.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_4118713
loop_
_publ_author_name
'Szymon Chorazy'
'Koji Nakabayashi'
'Kenta Imoto'
'Jacek Mlynarski'
'Barbara Sieklucka'
'Shin-ichi Ohkoshi'
_publ_section_title
;
 Conjunction of Chirality and Slow Magnetic Relaxation in the
 Supramolecular Network Constructed of Crossed Cyano-Bridged CoII-WV
 Molecular Chains
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              16151
_journal_page_last               16154
_journal_paper_doi               10.1021/ja307520k
_journal_volume                  134
_journal_year                    2012
_chemical_absolute_configuration rmad
_chemical_formula_sum            'C151 H154 Co6 N50 O30 W4'
_chemical_formula_weight         4238.22
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 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                 119.3160(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   33.6487(7)
_cell_length_b                   15.2675(3)
_cell_length_c                   20.9931(4)
_cell_measurement_reflns_used    40831
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      27.47
_cell_measurement_theta_min      3.01
_cell_volume                     9403.6(3)
_computing_cell_refinement       'RAPID AUTO'
_computing_data_collection       'RAPID AUTO'
_computing_data_reduction        'RAPID AUTO'
_computing_molecular_graphics    'Mercury 2.3'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      90(2)
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0631
_diffrn_reflns_av_sigmaI/netI    0.0928
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            46582
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         3.01
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.025
_exptl_absorpt_correction_T_max  0.7518
_exptl_absorpt_correction_T_min  0.4639
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.497
_exptl_crystal_description       platelet
_exptl_crystal_F_000             4216
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.470
_refine_diff_density_min         -2.118
_refine_diff_density_rms         0.136
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.008(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1114
_refine_ls_number_reflns         21288
_refine_ls_number_restraints     60
_refine_ls_restrained_S_all      1.185
_refine_ls_R_factor_all          0.0546
_refine_ls_R_factor_gt           0.0444
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0134P)²+13.1918P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0853
_refine_ls_wR_factor_ref         0.0888
_reflns_number_gt                18616
_reflns_number_total             21288
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja307520k_si_002_1.cif
_cod_data_source_block           c2
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               4118713
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
W1 W 0.658515(9) 0.550270(16) 0.290397(15) 0.01247(6) Uani 1 1 d . . .
W2 W 0.853923(9) 0.804821(17) 0.234561(15) 0.01402(7) Uani 1 1 d . . .
Co1 Co 0.49298(3) 0.43186(7) 0.22415(5) 0.0142(2) Uani 1 1 d . . .
Co2 Co 0.75551(3) 0.85060(6) 0.36847(5) 0.0156(2) Uani 1 1 d . . .
Co3 Co 0.77341(3) 0.49537(6) 0.19024(6) 0.0160(2) Uani 1 1 d . . .
N1 N 0.7165(2) 0.7383(4) 0.3368(3) 0.0176(14) Uani 1 1 d . . .
C1 C 0.6965(2) 0.6736(5) 0.3206(4) 0.0153(15) Uani 1 1 d . . .
N2 N 0.7412(2) 0.5208(4) 0.2502(3) 0.0173(13) Uani 1 1 d . . .
C2 C 0.7142(2) 0.5342(4) 0.2676(4) 0.0134(14) Uani 1 1 d . . .
N3 N 0.5605(2) 0.4601(4) 0.2542(3) 0.0186(13) Uani 1 1 d . . .
C3 C 0.5951(2) 0.4918(5) 0.2710(4) 0.0161(15) Uani 1 1 d . . .
N4 N 0.6177(2) 0.6657(4) 0.3791(4) 0.0307(17) Uani 1 1 d . . .
C4 C 0.6327(3) 0.6241(5) 0.3497(4) 0.0223(17) Uani 1 1 d . . .
N5 N 0.5872(2) 0.6967(4) 0.1727(4) 0.0315(16) Uani 1 1 d . . .
C5 C 0.6130(3) 0.6455(5) 0.2123(4) 0.0224(17) Uani 1 1 d . . .
N6 N 0.6819(2) 0.3378(4) 0.3146(4) 0.0262(15) Uani 1 1 d . . .
C6 C 0.6736(2) 0.4126(5) 0.3068(4) 0.0177(16) Uani 1 1 d . . .
N7 N 0.6141(2) 0.4575(4) 0.1276(4) 0.0232(14) Uani 1 1 d . . .
C7 C 0.6301(2) 0.4911(4) 0.1847(4) 0.0129(14) Uani 1 1 d U . .
N8 N 0.7324(2) 0.5104(4) 0.4640(4) 0.0266(15) Uani 1 1 d . . .
C8 C 0.7067(2) 0.5276(4) 0.4033(4) 0.0177(16) Uani 1 1 d . . .
N9 N 0.79641(19) 0.8101(4) 0.3248(3) 0.0180(12) Uani 1 1 d . . .
C9 C 0.8180(2) 0.8083(5) 0.2959(4) 0.0162(14) Uani 1 1 d . . .
N10 N 0.7924(2) 0.6258(4) 0.1991(4) 0.0182(15) Uani 1 1 d . . .
C10 C 0.8128(2) 0.6891(5) 0.2106(4) 0.0154(15) Uani 1 1 d . . .
N11 N 0.9247(2) 0.9086(4) 0.1934(3) 0.0169(13) Uani 1 1 d . . .
C11 C 0.8974(3) 0.8767(4) 0.2054(4) 0.0149(16) Uani 1 1 d . . .
N12 N 0.9245(2) 0.6924(4) 0.3832(4) 0.0285(16) Uani 1 1 d . . .
C12 C 0.9000(3) 0.7298(5) 0.3304(4) 0.0203(17) Uani 1 1 d . . .
N13 N 0.9121(2) 0.9476(4) 0.3671(4) 0.0298(17) Uani 1 1 d . . .
C13 C 0.8912(3) 0.8992(5) 0.3206(4) 0.0160(15) Uani 1 1 d . . .
N14 N 0.9029(2) 0.6555(4) 0.1810(4) 0.0321(17) Uani 1 1 d . . .
C14 C 0.8861(3) 0.7081(5) 0.1997(4) 0.0230(18) Uani 1 1 d . . .
N15 N 0.7932(2) 0.7984(5) 0.0538(3) 0.0248(14) Uani 1 1 d . . .
C15 C 0.8145(2) 0.8012(5) 0.1160(4) 0.0194(15) Uani 1 1 d . . .
N16 N 0.7865(3) 0.9774(4) 0.1817(4) 0.0299(17) Uani 1 1 d . . .
C16 C 0.8115(3) 0.9196(5) 0.1980(4) 0.0204(17) Uani 1 1 d . . .
N1L N 0.8092(2) 0.8222(4) 0.4788(3) 0.0182(14) Uani 1 1 d . . .
C2L C 0.8233(3) 0.7549(5) 0.5359(4) 0.0281(19) Uani 1 1 d . . .
H2LA H 0.8018 0.7556 0.5558 0.034 Uiso 1 1 calc R . .
C3L C 0.8702(2) 0.7863(5) 0.5953(4) 0.0235(18) Uani 1 1 d . . .
H3LA H 0.8717 0.7868 0.6436 0.028 Uiso 1 1 calc R . .
H3LB H 0.8946 0.7478 0.5979 0.028 Uiso 1 1 calc R . .
O4L O 0.87481(18) 0.8746(3) 0.5736(3) 0.0272(12) Uani 1 1 d . . .
C5L C 0.8389(2) 0.8849(5) 0.5073(4) 0.0209(16) Uani 1 1 d . . .
N6L N 0.7956(2) 0.9647(4) 0.4017(4) 0.0222(14) Uani 1 1 d . . .
C7L C 0.8332(3) 0.9651(5) 0.4658(4) 0.0237(18) Uani 1 1 d . . .
C8L C 0.8622(3) 1.0369(6) 0.4891(5) 0.045(2) Uani 1 1 d . . .
H8LA H 0.8892 1.0371 0.5352 0.054 Uiso 1 1 calc R . .
C9L C 0.8501(4) 1.1073(6) 0.4430(7) 0.077(4) Uani 1 1 d . . .
H9LA H 0.8682 1.1590 0.4586 0.092 Uiso 1 1 calc R . .
C10L C 0.8118(4) 1.1045(6) 0.3734(7) 0.068(3) Uani 1 1 d U . .
H10A H 0.8047 1.1514 0.3398 0.082 Uiso 1 1 calc R . .
C11L C 0.7847(3) 1.0311(5) 0.3557(5) 0.031(2) Uani 1 1 d . . .
N12L N 0.7224(2) 0.9410(4) 0.2752(4) 0.0211(14) Uani 1 1 d . . .
C13L C 0.7428(3) 1.0139(5) 0.2866(5) 0.0248(18) Uani 1 1 d . . .
O14L O 0.7262(2) 1.0763(3) 0.2345(4) 0.0360(15) Uani 1 1 d . . .
C15L C 0.6879(3) 1.0353(6) 0.1711(5) 0.041(2) Uani 1 1 d . . .
H15A H 0.6949 1.0276 0.1307 0.049 Uiso 1 1 calc R . .
H15B H 0.6599 1.0710 0.1534 0.049 Uiso 1 1 calc R . .
C16L C 0.6823(3) 0.9440(5) 0.2008(4) 0.0284(19) Uani 1 1 d . . .
H16C H 0.6855 0.8966 0.1707 0.034 Uiso 1 1 calc R . .
C17L C 0.8236(3) 0.6617(5) 0.5063(5) 0.041(2) Uani 1 1 d . . .
H17A H 0.7917 0.6470 0.4682 0.050 Uiso 1 1 calc R . .
C18L C 0.8383(3) 0.5959(6) 0.5689(6) 0.058(3) Uani 1 1 d . . .
H18A H 0.8384 0.5368 0.5509 0.087 Uiso 1 1 calc R . .
H18B H 0.8170 0.5982 0.5880 0.087 Uiso 1 1 calc R . .
H18C H 0.8690 0.6107 0.6079 0.087 Uiso 1 1 calc R . .
C19L C 0.8540(4) 0.6552(6) 0.4712(5) 0.051(3) Uani 1 1 d . . .
H19A H 0.8526 0.5956 0.4529 0.077 Uiso 1 1 calc R . .
H19B H 0.8855 0.6691 0.5077 0.077 Uiso 1 1 calc R . .
H19C H 0.8434 0.6969 0.4306 0.077 Uiso 1 1 calc R . .
C20L C 0.6379(3) 0.9305(5) 0.2019(4) 0.0301(19) Uani 1 1 d . . .
H20A H 0.6390 0.8717 0.2237 0.036 Uiso 1 1 calc R . .
C21L C 0.5991(3) 0.9301(7) 0.1246(6) 0.049(3) Uani 1 1 d . . .
H21A H 0.6044 0.8845 0.0968 0.074 Uiso 1 1 calc R . .
H21B H 0.5973 0.9873 0.1021 0.074 Uiso 1 1 calc R . .
H21C H 0.5705 0.9184 0.1246 0.074 Uiso 1 1 calc R . .
C22L C 0.6313(3) 0.9997(7) 0.2491(5) 0.053(3) Uani 1 1 d . . .
H22A H 0.6026 0.9886 0.2490 0.080 Uiso 1 1 calc R . .
H22B H 0.6304 1.0581 0.2291 0.080 Uiso 1 1 calc R . .
H22C H 0.6567 0.9964 0.2992 0.080 Uiso 1 1 calc R . .
N23L N 0.7161(2) 0.5153(4) 0.0800(3) 0.0178(14) Uani 1 1 d . . .
C24L C 0.6682(2) 0.5485(5) 0.0420(4) 0.0187(14) Uani 1 1 d . . .
H24A H 0.6492 0.5103 0.0552 0.022 Uiso 1 1 calc R . .
C25L C 0.6533(2) 0.5348(6) -0.0394(4) 0.0278(19) Uani 1 1 d . . .
H25A H 0.6303 0.4874 -0.0606 0.033 Uiso 1 1 calc R . .
H25B H 0.6402 0.5893 -0.0676 0.033 Uiso 1 1 calc R . .
O26L O 0.69561(17) 0.5105(3) -0.0399(3) 0.0209(11) Uani 1 1 d . . .
C27L C 0.7273(2) 0.4995(4) 0.0300(4) 0.0183(15) Uani 1 1 d . . .
N28L N 0.8007(2) 0.4703(4) 0.1207(3) 0.0168(13) Uani 1 1 d . . .
C29L C 0.7740(2) 0.4732(5) 0.0497(4) 0.0156(15) Uani 1 1 d . . .
C30L C 0.7902(3) 0.4591(5) 0.0015(4) 0.0227(17) Uani 1 1 d . . .
H30A H 0.7704 0.4608 -0.0498 0.027 Uiso 1 1 calc R . .
C31L C 0.8369(3) 0.4421(5) 0.0309(5) 0.0262(18) Uani 1 1 d . . .
H31A H 0.8492 0.4309 -0.0007 0.031 Uiso 1 1 calc R . .
C32L C 0.8650(3) 0.4417(5) 0.1054(5) 0.0243(18) Uani 1 1 d . . .
H32A H 0.8968 0.4322 0.1262 0.029 Uiso 1 1 calc R . .
C33L C 0.8452(3) 0.4556(5) 0.1498(5) 0.0230(17) Uani 1 1 d . . .
N34L N 0.8462(2) 0.4710(4) 0.2640(4) 0.0234(15) Uani 1 1 d . . .
C35L C 0.8684(2) 0.4603(5) 0.2292(4) 0.0198(16) Uani 1 1 d . . .
O36L O 0.91330(18) 0.4511(3) 0.2665(3) 0.0280(13) Uani 1 1 d . . .
C37L C 0.9263(3) 0.4709(6) 0.3441(5) 0.034(2) Uani 1 1 d . . .
H37A H 0.9409 0.5291 0.3592 0.040 Uiso 1 1 calc R . .
H37B H 0.9472 0.4258 0.3777 0.040 Uiso 1 1 calc R . .
C38L C 0.8803(3) 0.4692(6) 0.3425(5) 0.031(2) Uani 1 1 d . . .
H38A H 0.8772 0.5232 0.3666 0.037 Uiso 1 1 calc R . .
C39L C 0.6663(3) 0.6433(5) 0.0658(4) 0.0225(17) Uani 1 1 d . . .
H39A H 0.6799 0.6440 0.1202 0.027 Uiso 1 1 calc R . .
C40L C 0.6933(3) 0.7078(5) 0.0450(5) 0.032(2) Uani 1 1 d . . .
H40A H 0.6914 0.7667 0.0618 0.048 Uiso 1 1 calc R . .
H40B H 0.6804 0.7082 -0.0081 0.048 Uiso 1 1 calc R . .
H40C H 0.7253 0.6895 0.0682 0.048 Uiso 1 1 calc R . .
C41L C 0.6167(3) 0.6710(6) 0.0319(5) 0.035(2) Uani 1 1 d . . .
H41A H 0.6002 0.6298 0.0463 0.053 Uiso 1 1 calc R . .
H41B H 0.6029 0.6713 -0.0215 0.053 Uiso 1 1 calc R . .
H41C H 0.6150 0.7300 0.0489 0.053 Uiso 1 1 calc R . .
C42L C 0.8737(3) 0.3870(7) 0.3801(5) 0.047(3) Uani 1 1 d . . .
H42A H 0.8998 0.3848 0.4312 0.056 Uiso 1 1 calc R . .
C43L C 0.8744(4) 0.3035(7) 0.3423(5) 0.055(3) Uani 1 1 d . . .
H43A H 0.8709 0.2532 0.3681 0.083 Uiso 1 1 calc R . .
H43B H 0.9035 0.2988 0.3424 0.083 Uiso 1 1 calc R . .
H43C H 0.8493 0.3041 0.2918 0.083 Uiso 1 1 calc R . .
C44L C 0.8311(4) 0.3892(8) 0.3844(6) 0.062(3) Uani 1 1 d . . .
H44A H 0.8289 0.3360 0.4085 0.094 Uiso 1 1 calc R . .
H44B H 0.8049 0.3925 0.3350 0.094 Uiso 1 1 calc R . .
H44C H 0.8313 0.4406 0.4125 0.094 Uiso 1 1 calc R . .
N45L N 0.5020(2) 0.2878(4) 0.2262(3) 0.0238(15) Uani 1 1 d . . .
C46L C 0.4981(3) 0.2145(5) 0.1763(5) 0.0260(19) Uani 1 1 d . A .
H46A H 0.4658 0.2103 0.1359 0.031 Uiso 1 1 calc R . .
C47L C 0.5094(3) 0.1330(5) 0.2264(5) 0.035(2) Uani 1 1 d . . .
H47A H 0.4837 0.0910 0.2060 0.042 Uiso 1 1 calc R . .
H47B H 0.5370 0.1031 0.2318 0.042 Uiso 1 1 calc R . .
O48L O 0.51726(19) 0.1672(3) 0.2968(3) 0.0282(13) Uani 1 1 d . . .
C49L C 0.5113(2) 0.2543(5) 0.2874(4) 0.0198(16) Uani 1 1 d . . .
N50L N 0.5112(2) 0.3939(4) 0.3308(3) 0.0165(13) Uani 1 1 d . . .
C51L C 0.5178(2) 0.3098(5) 0.3502(4) 0.0190(14) Uani 1 1 d . . .
C52L C 0.5304(2) 0.2805(5) 0.4204(4) 0.0245(18) Uani 1 1 d . . .
H52A H 0.5332 0.2198 0.4316 0.029 Uiso 1 1 calc R . .
C53L C 0.5389(3) 0.3430(6) 0.4733(5) 0.031(2) Uani 1 1 d . . .
H53A H 0.5490 0.3257 0.5224 0.037 Uiso 1 1 calc R . .
C54L C 0.5324(2) 0.4322(6) 0.4542(4) 0.0270(19) Uani 1 1 d . . .
H54A H 0.5376 0.4764 0.4893 0.032 Uiso 1 1 calc R . .
C55L C 0.5182(2) 0.4526(5) 0.3819(4) 0.0174(16) Uani 1 1 d . . .
N56L N 0.49495(18) 0.5514(5) 0.2811(3) 0.0191(12) Uani 1 1 d . . .
C57L C 0.5081(2) 0.5413(5) 0.3490(4) 0.0208(16) Uani 1 1 d . . .
O58L O 0.5121(2) 0.6120(4) 0.3890(3) 0.0312(14) Uani 1 1 d . . .
C59L C 0.5035(3) 0.6861(5) 0.3392(5) 0.036(2) Uani 1 1 d . . .
H59A H 0.5321 0.7185 0.3529 0.043 Uiso 1 1 calc R . .
H59B H 0.4810 0.7269 0.3403 0.043 Uiso 1 1 calc R . .
C60L C 0.4850(3) 0.6454(5) 0.2637(5) 0.0289(19) Uani 1 1 d . . .
H60A H 0.5021 0.6681 0.2393 0.035 Uiso 1 1 calc R . .
C61L C 0.5292(3) 0.2261(7) 0.1436(6) 0.046(3) Uani 1 1 d D . .
C62L C 0.5194(5) 0.1615(9) 0.0881(6) 0.038(5) Uani 0.50 1 d P A 1
H62A H 0.4865 0.1598 0.0544 0.057 Uiso 0.50 1 calc PR A 1
H62B H 0.5297 0.1040 0.1110 0.057 Uiso 0.50 1 calc PR A 1
H62C H 0.5354 0.1768 0.0611 0.057 Uiso 0.50 1 calc PR A 1
C62M C 0.5172(6) 0.2875(10) 0.0930(9) 0.032(4) Uani 0.50 1 d PD A 2
H62D H 0.4851 0.2800 0.0563 0.049 Uiso 0.50 1 calc PR A 2
H62E H 0.5361 0.2827 0.0695 0.049 Uiso 0.50 1 calc PR A 2
H62F H 0.5216 0.3454 0.1157 0.049 Uiso 0.50 1 calc PR A 2
C63L C 0.5794(3) 0.2392(8) 0.2002(7) 0.067(4) Uani 1 1 d . A .
H63A H 0.5972 0.2477 0.1752 0.100 Uiso 1 1 calc R . .
H63B H 0.5906 0.1874 0.2317 0.100 Uiso 1 1 calc R . .
H63C H 0.5825 0.2909 0.2300 0.100 Uiso 1 1 calc R . .
C64L C 0.4326(3) 0.6542(6) 0.2114(5) 0.045(3) Uani 1 1 d . . .
H64A H 0.4250 0.6167 0.1678 0.054 Uiso 1 1 calc R . .
C65L C 0.4203(4) 0.7485(6) 0.1835(6) 0.066(3) Uani 1 1 d . . .
H65A H 0.4390 0.7669 0.1618 0.098 Uiso 1 1 calc R . .
H65B H 0.4262 0.7873 0.2244 0.098 Uiso 1 1 calc R . .
H65C H 0.3880 0.7515 0.1466 0.098 Uiso 1 1 calc R . .
C66L C 0.4040(3) 0.6197(7) 0.2453(7) 0.057(3) Uani 1 1 d . . .
H66A H 0.3715 0.6259 0.2100 0.086 Uiso 1 1 calc R . .
H66B H 0.4112 0.6535 0.2894 0.086 Uiso 1 1 calc R . .
H66C H 0.4111 0.5578 0.2582 0.086 Uiso 1 1 calc R . .
O1M O 0.71713(18) 0.9025(3) 0.4151(3) 0.0219(12) Uani 1 1 d . . .
C1M C 0.6890(5) 0.8518(8) 0.4349(8) 0.088(4) Uani 1 1 d U . .
H1MA H 0.6747 0.8905 0.4550 0.132 Uiso 1 1 calc R . .
H1MB H 0.7077 0.8081 0.4716 0.132 Uiso 1 1 calc R . .
H1MC H 0.6653 0.8220 0.3915 0.132 Uiso 1 1 calc R . .
O2M O 0.75941(17) 0.3616(3) 0.1878(3) 0.0208(12) Uani 1 1 d . . .
C2M C 0.7247(3) 0.3239(5) 0.1995(5) 0.040(2) Uani 1 1 d . . .
H2MA H 0.7254 0.2600 0.1956 0.060 Uiso 1 1 calc R . .
H2MB H 0.6949 0.3460 0.1627 0.060 Uiso 1 1 calc R . .
H2MC H 0.7301 0.3397 0.2484 0.060 Uiso 1 1 calc R . .
O3M O 0.47086(17) 0.4720(3) 0.1197(3) 0.0214(12) Uani 1 1 d . . .
C3M C 0.4958(3) 0.5228(6) 0.0915(5) 0.042(2) Uani 1 1 d U . .
H3MA H 0.4763 0.5323 0.0390 0.063 Uiso 1 1 calc R . .
H3MB H 0.5232 0.4906 0.1002 0.063 Uiso 1 1 calc R . .
H3MC H 0.5046 0.5794 0.1166 0.063 Uiso 1 1 calc R . .
O4M O 0.5860(2) 0.3752(4) -0.0084(3) 0.0353(14) Uani 1 1 d . . .
C4M C 0.6207(3) 0.3152(8) -0.0043(5) 0.055(3) Uani 1 1 d . . .
O5M O 0.76855(19) 0.2667(3) 0.0929(3) 0.0272(13) Uani 1 1 d . . .
C5M C 0.7647(4) 0.1742(5) 0.1070(5) 0.038(2) Uani 1 1 d . . .
O6M O 0.4436(3) 0.8945(7) 0.0686(6) 0.098(3) Uani 1 1 d U . .
C6M C 0.4635(5) 0.9799(9) 0.0715(8) 0.081(4) Uani 1 1 d U . .
O7M O 1.0005(8) 0.3154(12) 0.5399(10) 0.111(7) Uani 0.50 1 d P . .
C7M C 1.0000 0.2505(12) 0.5000 0.084(6) Uani 1 2 d S . .
O8M O 0.5391(8) -0.0409(17) 0.4618(12) 0.295(11) Uani 1 1 d DU . .
C8M C 0.5486(9) -0.0467(18) 0.3989(14) 0.195(10) Uani 1 1 d DU . .
O1W O 0.5000 0.1005(7) 0.5000 0.083(4) Uani 1 2 d SU . .
O9M O 0.9990(4) 0.2671(8) -0.0763(8) 0.048(4) Uani 0.50 1 d P . .
C9M C 1.0000 0.2523(10) 0.0000 0.063(5) Uani 1 2 d S . .
O9N O 1.0185(5) 0.3041(12) 0.1663(9) 0.077(5) Uani 0.50 1 d P . .
C9N C 1.0414(8) 0.3399(12) 0.2453(13) 0.050(6) Uani 0.50 1 d P . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -0.8490 6.8722 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016 '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'
H H 0.0000 0.0000 '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
C7 W1 C8 142.2(3) . .
C7 W1 C6 72.8(3) . .
C8 W1 C6 70.9(3) . .
C7 W1 C4 136.0(3) . .
C8 W1 C4 75.3(3) . .
C6 W1 C4 123.3(3) . .
C7 W1 C3 74.5(2) . .
C8 W1 C3 106.5(3) . .
C6 W1 C3 76.1(3) . .
C4 W1 C3 71.6(3) . .
C7 W1 C2 73.6(2) . .
C8 W1 C2 87.6(2) . .
C6 W1 C2 76.3(2) . .
C4 W1 C2 145.6(3) . .
C3 W1 C2 142.6(2) . .
C7 W1 C5 73.0(3) . .
C8 W1 C5 144.8(3) . .
C6 W1 C5 143.3(3) . .
C4 W1 C5 75.5(3) . .
C3 W1 C5 82.4(3) . .
C2 W1 C5 106.1(3) . .
C7 W1 C1 124.4(2) . .
C8 W1 C1 78.5(3) . .
C6 W1 C1 137.4(3) . .
C4 W1 C1 74.0(2) . .
C3 W1 C1 142.4(2) . .
C2 W1 C1 73.5(2) . .
C5 W1 C1 74.8(3) . .
C11 W2 C10 143.7(2) . .
C11 W2 C16 84.7(3) . .
C10 W2 C16 110.4(3) . .
C11 W2 C9 144.9(3) . .
C10 W2 C9 71.1(3) . .
C16 W2 C9 74.0(3) . .
C11 W2 C14 74.2(3) . .
C10 W2 C14 74.3(3) . .
C16 W2 C14 142.3(3) . .
C9 W2 C14 137.8(3) . .
C11 W2 C13 72.5(2) . .
C10 W2 C13 141.9(3) . .
C16 W2 C13 76.6(3) . .
C9 W2 C13 75.6(3) . .
C14 W2 C13 123.7(3) . .
C11 W2 C12 104.9(3) . .
C10 W2 C12 82.5(3) . .
C16 W2 C12 144.0(3) . .
C9 W2 C12 79.3(3) . .
C14 W2 C12 72.8(3) . .
C13 W2 C12 73.7(3) . .
C11 W2 C15 78.8(3) . .
C10 W2 C15 75.4(3) . .
C16 W2 C15 71.7(3) . .
C9 W2 C15 118.6(2) . .
C14 W2 C15 73.8(3) . .
C13 W2 C15 138.7(3) . .
C12 W2 C15 143.8(3) . .
O3M Co1 N3 91.9(2) . .
O3M Co1 N11 87.2(2) . 3_445
N3 Co1 N11 177.8(2) . 3_445
O3M Co1 N50L 175.8(2) . .
N3 Co1 N50L 91.6(2) . .
N11 Co1 N50L 89.1(2) 3_445 .
O3M Co1 N56L 103.7(2) . .
N3 Co1 N56L 85.7(2) . .
N11 Co1 N56L 92.6(2) 3_445 .
N50L Co1 N56L 74.3(2) . .
O3M Co1 N45L 107.1(2) . .
N3 Co1 N45L 94.6(2) . .
N11 Co1 N45L 87.5(2) 3_445 .
N50L Co1 N45L 74.9(2) . .
N56L Co1 N45L 149.2(2) . .
N1 Co2 N9 93.7(2) . .
N1 Co2 N6L 179.5(2) . .
N9 Co2 N6L 86.4(2) . .
N1 Co2 O1M 91.4(2) . .
N9 Co2 O1M 174.9(2) . .
N6L Co2 O1M 88.5(2) . .
N1 Co2 N1L 104.1(2) . .
N9 Co2 N1L 91.5(2) . .
N6L Co2 N1L 75.4(2) . .
O1M Co2 N1L 87.7(2) . .
N1 Co2 N12L 105.7(2) . .
N9 Co2 N12L 87.2(2) . .
N6L Co2 N12L 74.8(2) . .
O1M Co2 N12L 91.1(2) . .
N1L Co2 N12L 150.2(2) . .
N2 Co3 N10 89.8(2) . .
N2 Co3 O2M 91.1(2) . .
N10 Co3 O2M 175.5(3) . .
N2 Co3 N28L 175.0(2) . .
N10 Co3 N28L 91.0(2) . .
O2M Co3 N28L 88.5(2) . .
N2 Co3 N23L 99.5(2) . .
N10 Co3 N23L 92.0(2) . .
O2M Co3 N23L 92.2(2) . .
N28L Co3 N23L 75.5(2) . .
N2 Co3 N34L 109.9(2) . .
N10 Co3 N34L 84.9(2) . .
O2M Co3 N34L 90.7(2) . .
N28L Co3 N34L 75.2(2) . .
N23L Co3 N34L 150.5(2) . .
C1 N1 Co2 177.0(6) . .
N1 C1 W1 179.6(6) . .
C2 N2 Co3 163.8(6) . .
N2 C2 W1 173.7(6) . .
C3 N3 Co1 166.8(6) . .
N3 C3 W1 173.7(6) . .
N4 C4 W1 177.2(7) . .
N5 C5 W1 176.0(7) . .
N6 C6 W1 178.7(6) . .
N7 C7 W1 178.3(6) . .
N8 C8 W1 176.3(6) . .
C9 N9 Co2 163.7(6) . .
N9 C9 W2 175.9(6) . .
C10 N10 Co3 163.9(6) . .
N10 C10 W2 177.5(7) . .
C11 N11 Co1 149.8(6) . 3
N11 C11 W2 172.3(6) . .
N12 C12 W2 177.3(7) . .
N13 C13 W2 177.9(7) . .
N14 C14 W2 179.1(6) . .
N15 C15 W2 178.8(6) . .
N16 C16 W2 173.1(6) . .
C5L N1L C2L 105.7(7) . .
C5L N1L Co2 113.3(5) . .
C2L N1L Co2 141.0(5) . .
N1L C2L C3L 103.8(6) . .
N1L C2L C17L 112.2(6) . .
C3L C2L C17L 114.1(7) . .
N1L C2L H2LA 108.9 . .
C3L C2L H2LA 108.9 . .
C17L C2L H2LA 108.9 . .
O4L C3L C2L 105.1(6) . .
O4L C3L H3LA 110.7 . .
C2L C3L H3LA 110.7 . .
O4L C3L H3LB 110.7 . .
C2L C3L H3LB 110.7 . .
H3LA C3L H3LB 108.8 . .
C5L O4L C3L 104.8(6) . .
N1L C5L O4L 119.6(7) . .
N1L C5L C7L 119.8(7) . .
O4L C5L C7L 120.6(7) . .
C11L N6L C7L 121.6(7) . .
C11L N6L Co2 119.4(6) . .
C7L N6L Co2 118.7(5) . .
N6L C7L C8L 121.4(8) . .
N6L C7L C5L 112.6(6) . .
C8L C7L C5L 126.0(8) . .
C9L C8L C7L 117.2(9) . .
C9L C8L H8LA 121.4 . .
C7L C8L H8LA 121.4 . .
C8L C9L C10L 121.1(9) . .
C8L C9L H9LA 119.4 . .
C10L C9L H9LA 119.4 . .
C11L C10L C9L 117.2(9) . .
C11L C10L H10A 121.4 . .
C9L C10L H10A 121.4 . .
N6L C11L C10L 121.2(9) . .
N6L C11L C13L 111.8(7) . .
C10L C11L C13L 127.0(8) . .
C13L N12L C16L 107.5(7) . .
C13L N12L Co2 113.0(6) . .
C16L N12L Co2 139.4(5) . .
N12L C13L O14L 119.8(8) . .
N12L C13L C11L 120.9(7) . .
O14L C13L C11L 119.4(7) . .
C13L O14L C15L 105.5(6) . .
O14L C15L C16L 103.9(7) . .
O14L C15L H15A 111.0 . .
C16L C15L H15A 111.0 . .
O14L C15L H15B 111.0 . .
C16L C15L H15B 111.0 . .
H15A C15L H15B 109.0 . .
N12L C16L C20L 112.0(6) . .
N12L C16L C15L 102.8(7) . .
C20L C16L C15L 115.8(7) . .
N12L C16L H16C 108.7 . .
C20L C16L H16C 108.7 . .
C15L C16L H16C 108.7 . .
C19L C17L C18L 111.0(8) . .
C19L C17L C2L 112.7(7) . .
C18L C17L C2L 108.7(8) . .
C19L C17L H17A 108.1 . .
C18L C17L H17A 108.1 . .
C2L C17L H17A 108.1 . .
C17L C18L H18A 109.5 . .
C17L C18L H18B 109.5 . .
H18A C18L H18B 109.5 . .
C17L C18L H18C 109.5 . .
H18A C18L H18C 109.5 . .
H18B C18L H18C 109.5 . .
C17L C19L H19A 109.5 . .
C17L C19L H19B 109.5 . .
H19A C19L H19B 109.5 . .
C17L C19L H19C 109.5 . .
H19A C19L H19C 109.5 . .
H19B C19L H19C 109.5 . .
C21L C20L C16L 108.9(7) . .
C21L C20L C22L 112.1(7) . .
C16L C20L C22L 111.7(7) . .
C21L C20L H20A 108.0 . .
C16L C20L H20A 108.0 . .
C22L C20L H20A 108.0 . .
C20L C21L H21A 109.5 . .
C20L C21L H21B 109.5 . .
H21A C21L H21B 109.5 . .
C20L C21L H21C 109.5 . .
H21A C21L H21C 109.5 . .
H21B C21L H21C 109.5 . .
C20L C22L H22A 109.5 . .
C20L C22L H22B 109.5 . .
H22A C22L H22B 109.5 . .
C20L C22L H22C 109.5 . .
H22A C22L H22C 109.5 . .
H22B C22L H22C 109.5 . .
C27L N23L C24L 107.2(6) . .
C27L N23L Co3 111.9(5) . .
C24L N23L Co3 140.6(4) . .
N23L C24L C25L 103.1(5) . .
N23L C24L C39L 110.4(6) . .
C25L C24L C39L 116.4(7) . .
N23L C24L H24A 108.9 . .
C25L C24L H24A 108.9 . .
C39L C24L H24A 108.9 . .
O26L C25L C24L 104.5(5) . .
O26L C25L H25A 110.9 . .
C24L C25L H25A 110.9 . .
O26L C25L H25B 110.9 . .
C24L C25L H25B 110.9 . .
H25A C25L H25B 108.9 . .
C27L O26L C25L 106.1(5) . .
N23L C27L O26L 118.2(6) . .
N23L C27L C29L 121.1(7) . .
O26L C27L C29L 120.6(6) . .
C29L N28L C33L 121.1(6) . .
C29L N28L Co3 119.7(4) . .
C33L N28L Co3 119.1(5) . .
N28L C29L C30L 122.2(7) . .
N28L C29L C27L 111.7(6) . .
C30L C29L C27L 125.9(7) . .
C29L C30L C31L 117.8(7) . .
C29L C30L H30A 121.1 . .
C31L C30L H30A 121.1 . .
C32L C31L C30L 119.8(7) . .
C32L C31L H31A 120.1 . .
C30L C31L H31A 120.1 . .
C31L C32L C33L 118.1(7) . .
C31L C32L H32A 120.9 . .
C33L C32L H32A 120.9 . .
N28L C33L C32L 121.0(8) . .
N28L C33L C35L 111.7(6) . .
C32L C33L C35L 127.3(7) . .
C35L N34L C38L 106.2(6) . .
C35L N34L Co3 112.3(5) . .
C38L N34L Co3 141.3(5) . .
N34L C35L O36L 119.3(7) . .
N34L C35L C33L 121.4(7) . .
O36L C35L C33L 119.2(6) . .
C35L O36L C37L 105.2(5) . .
O36L C37L C38L 102.7(6) . .
O36L C37L H37A 111.2 . .
C38L C37L H37A 111.2 . .
O36L C37L H37B 111.2 . .
C38L C37L H37B 111.2 . .
H37A C37L H37B 109.1 . .
N34L C38L C37L 104.5(6) . .
N34L C38L C42L 110.8(7) . .
C37L C38L C42L 113.3(7) . .
N34L C38L H38A 109.3 . .
C37L C38L H38A 109.3 . .
C42L C38L H38A 109.3 . .
C41L C39L C40L 110.7(7) . .
C41L C39L C24L 108.6(6) . .
C40L C39L C24L 112.6(6) . .
C41L C39L H39A 108.3 . .
C40L C39L H39A 108.3 . .
C24L C39L H39A 108.3 . .
C39L C40L H40A 109.5 . .
C39L C40L H40B 109.5 . .
H40A C40L H40B 109.5 . .
C39L C40L H40C 109.5 . .
H40A C40L H40C 109.5 . .
H40B C40L H40C 109.5 . .
C39L C41L H41A 109.5 . .
C39L C41L H41B 109.5 . .
H41A C41L H41B 109.5 . .
C39L C41L H41C 109.5 . .
H41A C41L H41C 109.5 . .
H41B C41L H41C 109.5 . .
C44L C42L C43L 108.4(9) . .
C44L C42L C38L 113.3(9) . .
C43L C42L C38L 111.8(7) . .
C44L C42L H42A 107.7 . .
C43L C42L H42A 107.7 . .
C38L C42L H42A 107.7 . .
C42L C43L H43A 109.5 . .
C42L C43L H43B 109.5 . .
H43A C43L H43B 109.5 . .
C42L C43L H43C 109.5 . .
H43A C43L H43C 109.5 . .
H43B C43L H43C 109.5 . .
C42L C44L H44A 109.5 . .
C42L C44L H44B 109.5 . .
H44A C44L H44B 109.5 . .
C42L C44L H44C 109.5 . .
H44A C44L H44C 109.5 . .
H44B C44L H44C 109.5 . .
C49L N45L C46L 107.5(7) . .
C49L N45L Co1 112.5(5) . .
C46L N45L Co1 139.9(5) . .
N45L C46L C61L 112.7(6) . .
N45L C46L C47L 102.6(6) . .
C61L C46L C47L 113.9(7) . .
N45L C46L H46A 109.1 . .
C61L C46L H46A 109.1 . .
C47L C46L H46A 109.1 . .
O48L C47L C46L 105.2(6) . .
O48L C47L H47A 110.7 . .
C46L C47L H47A 110.7 . .
O48L C47L H47B 110.7 . .
C46L C47L H47B 110.7 . .
H47A C47L H47B 108.8 . .
C49L O48L C47L 105.3(6) . .
N45L C49L O48L 119.4(7) . .
N45L C49L C51L 121.5(7) . .
O48L C49L C51L 119.0(7) . .
C55L N50L C51L 117.8(6) . .
C55L N50L Co1 121.4(5) . .
C51L N50L Co1 120.8(5) . .
N50L C51L C52L 123.5(7) . .
N50L C51L C49L 110.3(6) . .
C52L C51L C49L 126.2(7) . .
C53L C52L C51L 117.7(7) . .
C53L C52L H52A 121.1 . .
C51L C52L H52A 121.1 . .
C52L C53L C54L 119.7(7) . .
C52L C53L H53A 120.2 . .
C54L C53L H53A 120.2 . .
C55L C54L C53L 117.0(7) . .
C55L C54L H54A 121.5 . .
C53L C54L H54A 121.5 . .
N50L C55L C54L 124.2(7) . .
N50L C55L C57L 109.3(6) . .
C54L C55L C57L 126.5(7) . .
C57L N56L C60L 107.8(6) . .
C57L N56L Co1 114.4(5) . .
C60L N56L Co1 137.8(5) . .
N56L C57L O58L 118.5(7) . .
N56L C57L C55L 120.4(7) . .
O58L C57L C55L 121.1(6) . .
C57L O58L C59L 104.6(6) . .
O58L C59L C60L 105.3(6) . .
O58L C59L H59A 110.7 . .
C60L C59L H59A 110.7 . .
O58L C59L H59B 110.7 . .
C60L C59L H59B 110.7 . .
H59A C59L H59B 108.8 . .
N56L C60L C59L 102.2(6) . .
N56L C60L C64L 107.4(6) . .
C59L C60L C64L 116.3(7) . .
N56L C60L H60A 110.2 . .
C59L C60L H60A 110.2 . .
C64L C60L H60A 110.2 . .
C62M C61L C62L 88.6(11) . .
C62M C61L C46L 116.1(11) . .
C62L C61L C46L 110.6(8) . .
C62M C61L C63L 108.5(11) . .
C62L C61L C63L 116.5(9) . .
C46L C61L C63L 114.1(8) . .
C61L C62L H62A 109.5 . .
C61L C62L H62B 109.5 . .
H62A C62L H62B 109.5 . .
C61L C62L H62C 109.5 . .
H62A C62L H62C 109.5 . .
H62B C62L H62C 109.5 . .
C61L C62M H62D 109.5 . .
C61L C62M H62E 109.5 . .
H62D C62M H62E 109.5 . .
C61L C62M H62F 109.5 . .
H62D C62M H62F 109.5 . .
H62E C62M H62F 109.5 . .
C61L C63L H63A 109.5 . .
C61L C63L H63B 109.5 . .
H63A C63L H63B 109.5 . .
C61L C63L H63C 109.5 . .
H63A C63L H63C 109.5 . .
H63B C63L H63C 109.5 . .
C65L C64L C66L 112.6(8) . .
C65L C64L C60L 110.5(8) . .
C66L C64L C60L 113.0(8) . .
C65L C64L H64A 106.8 . .
C66L C64L H64A 106.8 . .
C60L C64L H64A 106.8 . .
C64L C65L H65A 109.5 . .
C64L C65L H65B 109.5 . .
H65A C65L H65B 109.5 . .
C64L C65L H65C 109.5 . .
H65A C65L H65C 109.5 . .
H65B C65L H65C 109.5 . .
C64L C66L H66A 109.5 . .
C64L C66L H66B 109.5 . .
H66A C66L H66B 109.5 . .
C64L C66L H66C 109.5 . .
H66A C66L H66C 109.5 . .
H66B C66L H66C 109.5 . .
C1M O1M Co2 124.8(5) . .
O1M C1M H1MA 109.5 . .
O1M C1M H1MB 109.5 . .
H1MA C1M H1MB 109.5 . .
O1M C1M H1MC 109.5 . .
H1MA C1M H1MC 109.5 . .
H1MB C1M H1MC 109.5 . .
C2M O2M Co3 125.7(4) . .
O2M C2M H2MA 109.5 . .
O2M C2M H2MB 109.5 . .
H2MA C2M H2MB 109.5 . .
O2M C2M H2MC 109.5 . .
H2MA C2M H2MC 109.5 . .
H2MB C2M H2MC 109.5 . .
C3M O3M Co1 128.0(5) . .
O3M C3M H3MA 109.5 . .
O3M C3M H3MB 109.5 . .
H3MA C3M H3MB 109.5 . .
O3M C3M H3MC 109.5 . .
H3MA C3M H3MC 109.5 . .
H3MB C3M H3MC 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
W1 C7 2.139(7) .
W1 C8 2.146(8) .
W1 C6 2.150(7) .
W1 C4 2.152(8) .
W1 C3 2.161(7) .
W1 C2 2.162(6) .
W1 C5 2.165(8) .
W1 C1 2.187(7) .
W2 C11 2.143(7) .
W2 C10 2.146(7) .
W2 C16 2.151(8) .
W2 C9 2.155(6) .
W2 C14 2.161(8) .
W2 C13 2.166(7) .
W2 C12 2.171(8) .
W2 C15 2.174(7) .
Co1 O3M 2.035(5) .
Co1 N3 2.083(6) .
Co1 N11 2.091(6) 3_445
Co1 N50L 2.093(6) .
Co1 N56L 2.165(7) .
Co1 N45L 2.217(7) .
Co2 N1 2.062(6) .
Co2 N9 2.086(5) .
Co2 N6L 2.102(6) .
Co2 O1M 2.119(5) .
Co2 N1L 2.172(6) .
Co2 N12L 2.201(6) .
Co3 N2 2.062(5) .
Co3 N10 2.072(6) .
Co3 O2M 2.091(5) .
Co3 N28L 2.105(5) .
Co3 N23L 2.191(6) .
Co3 N34L 2.194(7) .
N1 C1 1.149(8) .
N2 C2 1.150(8) .
N3 C3 1.146(9) .
N4 C4 1.160(9) .
N5 C5 1.161(10) .
N6 C6 1.168(9) .
N7 C7 1.166(9) .
N8 C8 1.167(9) .
N9 C9 1.154(7) .
N10 C10 1.141(9) .
N11 C11 1.171(8) .
N11 Co1 2.091(6) 3
N12 C12 1.156(10) .
N13 C13 1.150(9) .
N14 C14 1.155(9) .
N15 C15 1.142(9) .
N16 C16 1.150(9) .
N1L C5L 1.299(9) .
N1L C2L 1.470(9) .
C2L C3L 1.531(10) .
C2L C17L 1.555(12) .
C2L H2LA 1.0000 .
C3L O4L 1.457(9) .
C3L H3LA 0.9900 .
C3L H3LB 0.9900 .
O4L C5L 1.332(9) .
C5L C7L 1.460(11) .
N6L C11L 1.321(9) .
N6L C7L 1.322(10) .
C7L C8L 1.386(11) .
C8L C9L 1.369(14) .
C8L H8LA 0.9500 .
C9L C10L 1.398(15) .
C9L H9LA 0.9500 .
C10L C11L 1.376(12) .
C10L H10A 0.9500 .
C11L C13L 1.469(12) .
N12L C13L 1.267(9) .
N12L C16L 1.482(10) .
C13L O14L 1.348(9) .
O14L C15L 1.465(11) .
C15L C16L 1.576(11) .
C15L H15A 0.9900 .
C15L H15B 0.9900 .
C16L C20L 1.522(11) .
C16L H16C 1.0000 .
C17L C19L 1.529(13) .
C17L C18L 1.531(12) .
C17L H17A 1.0000 .
C18L H18A 0.9800 .
C18L H18B 0.9800 .
C18L H18C 0.9800 .
C19L H19A 0.9800 .
C19L H19B 0.9800 .
C19L H19C 0.9800 .
C20L C21L 1.503(12) .
C20L C22L 1.536(12) .
C20L H20A 1.0000 .
C21L H21A 0.9800 .
C21L H21B 0.9800 .
C21L H21C 0.9800 .
C22L H22A 0.9800 .
C22L H22B 0.9800 .
C22L H22C 0.9800 .
N23L C27L 1.299(8) .
N23L C24L 1.493(9) .
C24L C25L 1.542(9) .
C24L C39L 1.543(11) .
C24L H24A 1.0000 .
C25L O26L 1.477(8) .
C25L H25A 0.9900 .
C25L H25B 0.9900 .
O26L C27L 1.337(9) .
C27L C29L 1.474(9) .
N28L C29L 1.311(9) .
N28L C33L 1.331(9) .
C29L C30L 1.380(9) .
C30L C31L 1.404(10) .
C30L H30A 0.9500 .
C31L C32L 1.376(11) .
C31L H31A 0.9500 .
C32L C33L 1.401(9) .
C32L H32A 0.9500 .
C33L C35L 1.456(11) .
N34L C35L 1.287(8) .
N34L C38L 1.477(10) .
C35L O36L 1.326(8) .
O36L C37L 1.498(9) .
C37L C38L 1.531(10) .
C37L H37A 0.9900 .
C37L H37B 0.9900 .
C38L C42L 1.556(13) .
C38L H38A 1.0000 .
C39L C41L 1.520(10) .
C39L C40L 1.540(10) .
C39L H39A 1.0000 .
C40L H40A 0.9800 .
C40L H40B 0.9800 .
C40L H40C 0.9800 .
C41L H41A 0.9800 .
C41L H41B 0.9800 .
C41L H41C 0.9800 .
C42L C44L 1.481(12) .
C42L C43L 1.510(13) .
C42L H42A 1.0000 .
C43L H43A 0.9800 .
C43L H43B 0.9800 .
C43L H43C 0.9800 .
C44L H44A 0.9800 .
C44L H44B 0.9800 .
C44L H44C 0.9800 .
N45L C49L 1.272(9) .
N45L C46L 1.495(9) .
C46L C61L 1.517(10) .
C46L C47L 1.550(12) .
C46L H46A 1.0000 .
C47L O48L 1.466(10) .
C47L H47A 0.9900 .
C47L H47B 0.9900 .
O48L C49L 1.346(8) .
C49L C51L 1.489(10) .
N50L C55L 1.328(9) .
N50L C51L 1.333(9) .
C51L C52L 1.392(10) .
C52L C53L 1.385(11) .
C52L H52A 0.9500 .
C53L C54L 1.406(11) .
C53L H53A 0.9500 .
C54L C55L 1.385(10) .
C54L H54A 0.9500 .
C55L C57L 1.481(10) .
N56L C57L 1.279(8) .
N56L C60L 1.477(10) .
C57L O58L 1.333(9) .
O58L C59L 1.470(10) .
C59L C60L 1.523(12) .
C59L H59A 0.9900 .
C59L H59B 0.9900 .
C60L C64L 1.561(13) .
C60L H60A 1.0000 .
C61L C62M 1.323(17) .
C61L C62L 1.437(14) .
C61L C63L 1.528(14) .
C62L H62A 0.9800 .
C62L H62B 0.9800 .
C62L H62C 0.9800 .
C62M H62D 0.9800 .
C62M H62E 0.9800 .
C62M H62F 0.9800 .
C63L H63A 0.9800 .
C63L H63B 0.9800 .
C63L H63C 0.9800 .
C64L C65L 1.532(12) .
C64L C66L 1.545(13) .
C64L H64A 1.0000 .
C65L H65A 0.9800 .
C65L H65B 0.9800 .
C65L H65C 0.9800 .
C66L H66A 0.9800 .
C66L H66B 0.9800 .
C66L H66C 0.9800 .
O1M C1M 1.434(12) .
C1M H1MA 0.9800 .
C1M H1MB 0.9800 .
C1M H1MC 0.9800 .
O2M C2M 1.426(8) .
C2M H2MA 0.9800 .
C2M H2MB 0.9800 .
C2M H2MC 0.9800 .
O3M C3M 1.463(8) .
C3M H3MA 0.9800 .
C3M H3MB 0.9800 .
C3M H3MC 0.9800 .
O4M C4M 1.455(11) .
O5M C5M 1.462(9) .
O6M C6M 1.454(14) .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
N10 Co3 N2 C2 102.7(19) .
O2M Co3 N2 C2 -81.7(19) .
N23L Co3 N2 C2 10.7(19) .
N34L Co3 N2 C2 -172.9(19) .
O3M Co1 N3 C3 78(3) .
N50L Co1 N3 C3 -100(3) .
N56L Co1 N3 C3 -26(3) .
N45L Co1 N3 C3 -175(3) .
N1 Co2 N9 C9 140(2) .
N6L Co2 N9 C9 -40(2) .
N1L Co2 N9 C9 -116(2) .
N12L Co2 N9 C9 35(2) .
N2 Co3 N10 C10 125(2) .
N28L Co3 N10 C10 -60(2) .
N23L Co3 N10 C10 -136(2) .
N34L Co3 N10 C10 15(2) .
N1 Co2 N1L C5L 177.2(5) .
N9 Co2 N1L C5L 83.0(5) .
N6L Co2 N1L C5L -3.0(5) .
O1M Co2 N1L C5L -92.0(5) .
N12L Co2 N1L C5L -3.9(7) .
N1 Co2 N1L C2L -6.0(7) .
N9 Co2 N1L C2L -100.2(7) .
N6L Co2 N1L C2L 173.8(7) .
O1M Co2 N1L C2L 84.8(7) .
N12L Co2 N1L C2L 172.9(6) .
C5L N1L C2L C3L -9.0(7) .
Co2 N1L C2L C3L 174.0(5) .
C5L N1L C2L C17L -132.7(7) .
Co2 N1L C2L C17L 50.4(10) .
N1L C2L C3L O4L 10.0(7) .
C17L C2L C3L O4L 132.4(6) .
C2L C3L O4L C5L -7.4(7) .
C2L N1L C5L O4L 5.0(8) .
Co2 N1L C5L O4L -177.1(5) .
C2L N1L C5L C7L -176.5(6) .
Co2 N1L C5L C7L 1.4(8) .
C3L O4L C5L N1L 1.7(8) .
C3L O4L C5L C7L -176.7(6) .
N9 Co2 N6L C11L 86.3(6) .
O1M Co2 N6L C11L -93.3(6) .
N1L Co2 N6L C11L 178.7(6) .
N12L Co2 N6L C11L -1.8(5) .
N9 Co2 N6L C7L -88.0(5) .
O1M Co2 N6L C7L 92.5(5) .
N1L Co2 N6L C7L 4.5(5) .
N12L Co2 N6L C7L -176.0(6) .
C11L N6L C7L C8L 2.7(12) .
Co2 N6L C7L C8L 176.8(6) .
C11L N6L C7L C5L -179.1(6) .
Co2 N6L C7L C5L -5.0(8) .
N1L C5L C7L N6L 2.2(10) .
O4L C5L C7L N6L -179.3(6) .
N1L C5L C7L C8L -179.7(8) .
O4L C5L C7L C8L -1.2(12) .
N6L C7L C8L C9L 0.0(14) .
C5L C7L C8L C9L -177.9(9) .
C7L C8L C9L C10L -4.0(19) .
C8L C9L C10L C11L 5(2) .
C7L N6L C11L C10L -1.4(13) .
Co2 N6L C11L C10L -175.4(8) .
C7L N6L C11L C13L 176.9(6) .
Co2 N6L C11L C13L 2.9(9) .
C9L C10L C11L N6L -2.5(17) .
C9L C10L C11L C13L 179.5(10) .
N1 Co2 N12L C13L 180.0(5) .
N9 Co2 N12L C13L -86.9(5) .
N6L Co2 N12L C13L 0.1(5) .
O1M Co2 N12L C13L 88.3(5) .
N1L Co2 N12L C13L 1.1(8) .
N1 Co2 N12L C16L 0.4(7) .
N9 Co2 N12L C16L 93.5(7) .
N6L Co2 N12L C16L -179.5(7) .
O1M Co2 N12L C16L -91.3(7) .
N1L Co2 N12L C16L -178.5(6) .
C16L N12L C13L O14L 0.3(9) .
Co2 N12L C13L O14L -179.5(5) .
C16L N12L C13L C11L -178.9(7) .
Co2 N12L C13L C11L 1.4(9) .
N6L C11L C13L N12L -2.8(11) .
C10L C11L C13L N12L 175.4(10) .
N6L C11L C13L O14L 178.0(7) .
C10L C11L C13L O14L -3.8(14) .
N12L C13L O14L C15L -5.3(10) .
C11L C13L O14L C15L 173.9(7) .
C13L O14L C15L C16L 7.3(8) .
C13L N12L C16L C20L -120.5(7) .
Co2 N12L C16L C20L 59.1(9) .
C13L N12L C16L C15L 4.5(8) .
Co2 N12L C16L C15L -175.9(6) .
O14L C15L C16L N12L -7.1(8) .
O14L C15L C16L C20L 115.3(8) .
N1L C2L C17L C19L 56.8(9) .
C3L C2L C17L C19L -60.9(9) .
N1L C2L C17L C18L -179.7(7) .
C3L C2L C17L C18L 62.6(9) .
N12L C16L C20L C21L -177.3(7) .
C15L C16L C20L C21L 65.3(10) .
N12L C16L C20L C22L 58.3(9) .
C15L C16L C20L C22L -59.1(10) .
N2 Co3 N23L C27L -177.5(5) .
N10 Co3 N23L C27L 92.4(5) .
O2M Co3 N23L C27L -86.0(5) .
N28L Co3 N23L C27L 1.9(5) .
N34L Co3 N23L C27L 9.3(8) .
N2 Co3 N23L C24L 9.1(8) .
N10 Co3 N23L C24L -81.0(7) .
O2M Co3 N23L C24L 100.6(7) .
N28L Co3 N23L C24L -171.5(8) .
N34L Co3 N23L C24L -164.1(6) .
C27L N23L C24L C25L 7.9(8) .
Co3 N23L C24L C25L -178.5(6) .
C27L N23L C24L C39L -117.0(6) .
Co3 N23L C24L C39L 56.5(9) .
N23L C24L C25L O26L -9.4(8) .
C39L C24L C25L O26L 111.6(7) .
C24L C25L O26L C27L 7.9(8) .
C24L N23L C27L O26L -3.4(8) .
Co3 N23L C27L O26L -179.0(5) .
C24L N23L C27L C29L 174.5(6) .
Co3 N23L C27L C29L -1.1(8) .
C25L O26L C27L N23L -3.1(8) .
C25L O26L C27L C29L 179.0(6) .
N10 Co3 N28L C29L -94.6(5) .
O2M Co3 N28L C29L 89.8(5) .
N23L Co3 N28L C29L -2.8(5) .
N34L Co3 N28L C29L -179.1(6) .
N10 Co3 N28L C33L 82.3(6) .
O2M Co3 N28L C33L -93.2(5) .
N23L Co3 N28L C33L 174.1(6) .
N34L Co3 N28L C33L -2.1(5) .
C33L N28L C29L C30L 1.8(11) .
Co3 N28L C29L C30L 178.6(5) .
C33L N28L C29L C27L -173.9(6) .
Co3 N28L C29L C27L 3.0(8) .
N23L C27L C29L N28L -1.2(9) .
O26L C27L C29L N28L 176.7(6) .
N23L C27L C29L C30L -176.6(7) .
O26L C27L C29L C30L 1.3(11) .
N28L C29L C30L C31L -0.7(11) .
C27L C29L C30L C31L 174.3(7) .
C29L C30L C31L C32L -1.2(11) .
C30L C31L C32L C33L 2.1(11) .
C29L N28L C33L C32L -0.8(11) .
Co3 N28L C33L C32L -177.8(5) .
C29L N28L C33L C35L 176.6(6) .
Co3 N28L C33L C35L -0.3(8) .
C31L C32L C33L N28L -1.1(11) .
C31L C32L C33L C35L -178.1(7) .
N2 Co3 N34L C35L -175.8(5) .
N10 Co3 N34L C35L -87.9(5) .
O2M Co3 N34L C35L 92.7(5) .
N28L Co3 N34L C35L 4.4(5) .
N23L Co3 N34L C35L -3.0(8) .
N2 Co3 N34L C38L -2.5(8) .
N10 Co3 N34L C38L 85.4(8) .
O2M Co3 N34L C38L -93.9(8) .
N28L Co3 N34L C38L 177.8(8) .
N23L Co3 N34L C38L 170.4(7) .
C38L N34L C35L O36L -0.4(9) .
Co3 N34L C35L O36L 175.3(5) .
C38L N34L C35L C33L 177.8(7) .
Co3 N34L C35L C33L -6.5(9) .
N28L C33L C35L N34L 4.8(10) .
C32L C33L C35L N34L -178.0(7) .
N28L C33L C35L O36L -177.0(6) .
C32L C33L C35L O36L 0.2(12) .
N34L C35L O36L C37L -8.9(9) .
C33L C35L O36L C37L 172.9(6) .
C35L O36L C37L C38L 13.3(8) .
C35L N34L C38L C37L 9.2(8) .
Co3 N34L C38L C37L -164.4(6) .
C35L N34L C38L C42L -113.2(7) .
Co3 N34L C38L C42L 73.1(10) .
O36L C37L C38L N34L -13.5(8) .
O36L C37L C38L C42L 107.2(8) .
N23L C24L C39L C41L -174.4(6) .
C25L C24L C39L C41L 68.5(7) .
N23L C24L C39L C40L 62.6(8) .
C25L C24L C39L C40L -54.4(8) .
N34L C38L C42L C44L -68.0(10) .
C37L C38L C42L C44L 174.9(8) .
N34L C38L C42L C43L 54.9(9) .
C37L C38L C42L C43L -62.2(10) .
O3M Co1 N45L C49L -173.3(5) .
N3 Co1 N45L C49L 93.3(5) .
N11 Co1 N45L C49L -86.9(5) 3_445
N50L Co1 N45L C49L 2.8(5) .
N56L Co1 N45L C49L 4.0(7) .
O3M Co1 N45L C46L 2.3(8) .
N3 Co1 N45L C46L -91.2(7) .
N11 Co1 N45L C46L 88.6(7) 3_445
N50L Co1 N45L C46L 178.4(7) .
N56L Co1 N45L C46L 179.5(6) .
C49L N45L C46L C61L -125.0(8) .
Co1 N45L C46L C61L 59.3(11) .
C49L N45L C46L C47L -2.1(8) .
Co1 N45L C46L C47L -177.7(6) .
N45L C46L C47L O48L 1.3(8) .
C61L C46L C47L O48L 123.4(7) .
C46L C47L O48L C49L -0.2(8) .
C46L N45L C49L O48L 2.3(9) .
Co1 N45L C49L O48L 179.3(5) .
C46L N45L C49L C51L 179.6(6) .
Co1 N45L C49L C51L -3.4(8) .
C47L O48L C49L N45L -1.4(9) .
C47L O48L C49L C51L -178.8(6) .
N3 Co1 N50L C55L 80.9(5) .
N11 Co1 N50L C55L -97.1(5) 3_445
N56L Co1 N50L C55L -4.1(5) .
N45L Co1 N50L C55L 175.2(6) .
N3 Co1 N50L C51L -96.5(5) .
N11 Co1 N50L C51L 85.5(5) 3_445
N56L Co1 N50L C51L 178.5(5) .
N45L Co1 N50L C51L -2.1(5) .
C55L N50L C51L C52L 1.8(10) .
Co1 N50L C51L C52L 179.2(5) .
C55L N50L C51L C49L -176.3(6) .
Co1 N50L C51L C49L 1.1(7) .
N45L C49L C51L N50L 1.7(9) .
O48L C49L C51L N50L 179.0(6) .
N45L C49L C51L C52L -176.3(7) .
O48L C49L C51L C52L 1.0(10) .
N50L C51L C52L C53L -3.6(11) .
C49L C51L C52L C53L 174.2(7) .
C51L C52L C53L C54L 3.0(11) .
C52L C53L C54L C55L -0.8(11) .
C51L N50L C55L C54L 0.7(10) .
Co1 N50L C55L C54L -176.7(5) .
C51L N50L C55L C57L -178.9(6) .
Co1 N50L C55L C57L 3.7(8) .
C53L C54L C55L N50L -1.2(11) .
C53L C54L C55L C57L 178.3(7) .
O3M Co1 N56L C57L 179.8(5) .
N3 Co1 N56L C57L -89.2(5) .
N11 Co1 N56L C57L 92.0(5) 3_445
N50L Co1 N56L C57L 3.7(5) .
N45L Co1 N56L C57L 2.5(7) .
O3M Co1 N56L C60L 0.2(7) .
N3 Co1 N56L C60L 91.1(7) .
N11 Co1 N56L C60L -87.6(7) 3_445
N50L Co1 N56L C60L -176.0(7) .
N45L Co1 N56L C60L -177.1(6) .
C60L N56L C57L O58L -2.9(9) .
Co1 N56L C57L O58L 177.3(5) .
C60L N56L C57L C55L 176.6(6) .
Co1 N56L C57L C55L -3.2(8) .
N50L C55L C57L N56L -0.1(9) .
C54L C55L C57L N56L -179.7(7) .
N50L C55L C57L O58L 179.4(6) .
C54L C55L C57L O58L -0.2(11) .
N56L C57L O58L C59L -5.7(9) .
C55L C57L O58L C59L 174.9(7) .
C57L O58L C59L C60L 11.3(8) .
C57L N56L C60L C59L 9.7(8) .
Co1 N56L C60L C59L -170.6(5) .
C57L N56L C60L C64L -113.2(7) .
Co1 N56L C60L C64L 66.5(9) .
O58L C59L C60L N56L -12.6(8) .
O58L C59L C60L C64L 104.1(8) .
N45L C46L C61L C62M -72.4(13) .
C47L C46L C61L C62M 171.2(11) .
N45L C46L C61L C62L -171.4(9) .
C47L C46L C61L C62L 72.3(12) .
N45L C46L C61L C63L 54.9(11) .
C47L C46L C61L C63L -61.4(11) .
N56L C60L C64L C65L -173.2(7) .
C59L C60L C64L C65L 73.1(10) .
N56L C60L C64L C66L 59.6(9) .
C59L C60L C64L C66L -54.1(10) .
N1 Co2 O1M C1M 19.0(9) .
N6L Co2 O1M C1M -160.5(9) .
N1L Co2 O1M C1M -85.0(9) .
N12L Co2 O1M C1M 124.7(9) .
N2 Co3 O2M C2M 20.5(7) .
N28L Co3 O2M C2M -154.4(7) .
N23L Co3 O2M C2M -79.0(7) .
N34L Co3 O2M C2M 130.4(7) .
N3 Co1 O3M C3M -14.1(6) .
N11 Co1 O3M C3M 163.9(6) 3_445
N56L Co1 O3M C3M 71.9(6) .
N45L Co1 O3M C3M -109.5(6) .
