#------------------------------------------------------------------------------
#$Date: 2016-03-22 12:40:15 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178958 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/87/4118714.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_4118714
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            'C152 H154 Co6 N50 O31 W4'
_chemical_formula_weight         4266.23
_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                 119.3170(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   33.6237(8)
_cell_length_b                   15.2570(4)
_cell_length_c                   21.0243(5)
_cell_measurement_reflns_used    59260
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      27.47
_cell_measurement_theta_min      3.01
_cell_volume                     9404.0(4)
_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 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0994
_diffrn_reflns_av_sigmaI/netI    0.1146
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_h_min       -42
_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            72723
_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    3.026
_exptl_absorpt_correction_T_max  0.8634
_exptl_absorpt_correction_T_min  0.5183
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.507
_exptl_crystal_description       platelet
_exptl_crystal_F_000             4244
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.898
_refine_diff_density_min         -3.113
_refine_diff_density_rms         0.173
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.007(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1132
_refine_ls_number_reflns         21338
_refine_ls_number_restraints     80
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0709
_refine_ls_R_factor_gt           0.0493
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0336P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0939
_refine_ls_wR_factor_ref         0.1022
_reflns_number_gt                16916
_reflns_number_total             21338
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja307520k_si_002_2.cif
_cod_data_source_block           c2
_cod_original_cell_volume        9404.1(4)
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               4118714
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
Co1 Co 0.75548(3) 0.03783(7) 0.36853(6) 0.0169(2) Uani 1 1 d . . .
Co2 Co 0.77336(3) 0.39331(7) 0.19006(6) 0.0175(2) Uani 1 1 d . . .
Co3 Co 0.49295(3) 0.45669(7) 0.22415(5) 0.0155(2) Uani 1 1 d . . .
W1 W 0.658534(9) 0.338416(18) 0.290366(16) 0.01392(7) Uani 1 1 d . . .
W2 W 0.853887(9) 0.083783(18) 0.234683(16) 0.01574(7) Uani 1 1 d . . .
N1 N 0.7165(2) 0.1505(4) 0.3368(4) 0.0165(14) Uani 1 1 d . . .
C1 C 0.6963(3) 0.2141(5) 0.3211(4) 0.0173(16) Uani 1 1 d . . .
N2 N 0.7411(2) 0.3678(4) 0.2495(4) 0.0214(15) Uani 1 1 d . . .
C2 C 0.7136(3) 0.3543(5) 0.2682(4) 0.0238(18) Uani 1 1 d . . .
N3 N 0.5608(2) 0.4282(4) 0.2547(4) 0.0180(14) Uani 1 1 d . . .
C3 C 0.5952(2) 0.3987(5) 0.2702(4) 0.0142(15) Uani 1 1 d . . .
N4 N 0.5876(3) 0.1927(5) 0.1728(4) 0.0327(18) Uani 1 1 d . . .
C4 C 0.6131(3) 0.2440(5) 0.2126(5) 0.0212(18) Uani 1 1 d . . .
N5 N 0.6181(2) 0.2225(5) 0.3791(4) 0.0321(18) Uani 1 1 d . . .
C5 C 0.6320(3) 0.2649(5) 0.3497(4) 0.0193(17) Uani 1 1 d . . .
N6 N 0.7319(2) 0.3794(5) 0.4633(4) 0.0300(17) Uani 1 1 d U . .
C6 C 0.7065(3) 0.3617(5) 0.4024(4) 0.0191(17) Uani 1 1 d U . .
N7 N 0.6133(2) 0.4301(4) 0.1265(4) 0.0232(15) Uani 1 1 d . . .
C7 C 0.6292(2) 0.3989(5) 0.1828(4) 0.0203(17) Uani 1 1 d . . .
N8 N 0.6827(2) 0.5502(5) 0.3158(4) 0.0303(17) Uani 1 1 d . . .
C8 C 0.6739(2) 0.4758(5) 0.3077(4) 0.0185(17) Uani 1 1 d . . .
N9 N 0.79643(19) 0.0779(4) 0.3252(3) 0.0195(13) Uani 1 1 d U . .
C9 C 0.8182(2) 0.0805(5) 0.2959(4) 0.0179(14) Uani 1 1 d U . .
N10 N 0.7916(2) 0.2625(5) 0.1982(4) 0.0222(16) Uani 1 1 d . . .
C10 C 0.8124(3) 0.1995(5) 0.2107(4) 0.0188(17) Uani 1 1 d . . .
C11 C 0.8979(3) 0.0122(5) 0.2044(4) 0.0189(17) Uani 1 1 d U . .
N11 N 0.9249(2) -0.0197(4) 0.1939(4) 0.0194(14) Uani 1 1 d . . .
N12 N 0.7856(3) -0.0890(5) 0.1809(4) 0.0352(19) Uani 1 1 d . . .
C12 C 0.8110(3) -0.0320(5) 0.1978(5) 0.0239(19) Uani 1 1 d . . .
N13 N 0.9119(3) -0.0594(5) 0.3672(4) 0.0315(18) Uani 1 1 d . . .
C13 C 0.8908(3) -0.0104(5) 0.3204(5) 0.0219(18) Uani 1 1 d U . .
N14 N 0.9245(2) 0.1950(5) 0.3832(4) 0.0316(17) Uani 1 1 d . . .
C14 C 0.8993(3) 0.1592(6) 0.3307(5) 0.0239(19) Uani 1 1 d . . .
N15 N 0.9032(3) 0.2326(5) 0.1808(4) 0.0336(18) Uani 1 1 d . . .
C15 C 0.8863(3) 0.1806(5) 0.2007(5) 0.0245(19) Uani 1 1 d . . .
N16 N 0.7933(2) 0.0904(5) 0.0540(4) 0.0285(15) Uani 1 1 d . . .
C16 C 0.8143(2) 0.0876(6) 0.1169(4) 0.0200(15) Uani 1 1 d . . .
N1L N 0.8088(2) 0.0650(4) 0.4790(4) 0.0217(15) Uani 1 1 d . . .
C2L C 0.8236(3) 0.1340(6) 0.5367(4) 0.0282(19) Uani 1 1 d . . .
H2LA H 0.8022 0.1329 0.5569 0.034 Uiso 1 1 calc R . .
C3L C 0.8698(3) 0.1020(5) 0.5956(4) 0.0271(19) Uani 1 1 d . . .
H3LA H 0.8945 0.1404 0.5986 0.033 Uiso 1 1 calc R . .
H3LB H 0.8712 0.1012 0.6437 0.033 Uiso 1 1 calc R . .
O4L O 0.87437(18) 0.0132(4) 0.5734(3) 0.0269(13) Uani 1 1 d . . .
C5L C 0.8384(3) 0.0044(5) 0.5066(4) 0.0215(17) Uani 1 1 d . . .
N6L N 0.7955(2) -0.0767(4) 0.4013(4) 0.0227(15) Uani 1 1 d . . .
C7L C 0.8332(3) -0.0766(5) 0.4653(5) 0.027(2) Uani 1 1 d . . .
C8L C 0.8622(3) -0.1497(8) 0.4887(6) 0.050(3) Uani 1 1 d . . .
H8LA H 0.8891 -0.1505 0.5349 0.060 Uiso 1 1 calc R . .
C9L C 0.8501(4) -0.2194(8) 0.4424(8) 0.079(4) Uani 1 1 d . . .
H9LA H 0.8683 -0.2710 0.4574 0.095 Uiso 1 1 calc R . .
C10L C 0.8114(4) -0.2165(7) 0.3733(8) 0.074(4) Uani 1 1 d . . .
H10A H 0.8040 -0.2641 0.3403 0.089 Uiso 1 1 calc R . .
C11L C 0.7847(3) -0.1436(5) 0.3546(5) 0.036(2) Uani 1 1 d . . .
N12L N 0.7220(2) -0.0523(4) 0.2758(4) 0.0221(15) Uani 1 1 d . . .
C13L C 0.7426(3) -0.1253(6) 0.2858(5) 0.030(2) Uani 1 1 d . . .
O14L O 0.7259(2) -0.1873(4) 0.2346(4) 0.0409(18) Uani 1 1 d . . .
C15L C 0.6876(3) -0.1449(6) 0.1710(5) 0.038(2) Uani 1 1 d . . .
H15A H 0.6593 -0.1798 0.1530 0.046 Uiso 1 1 calc R . .
H15B H 0.6947 -0.1368 0.1309 0.046 Uiso 1 1 calc R . .
C16L C 0.6830(3) -0.0560(5) 0.2015(5) 0.0281(19) Uani 1 1 d . . .
H16A H 0.6867 -0.0084 0.1721 0.034 Uiso 1 1 calc R . .
C17L C 0.8226(3) 0.2266(6) 0.5070(5) 0.048(3) Uani 1 1 d . . .
H17A H 0.7906 0.2398 0.4686 0.058 Uiso 1 1 calc R . .
C18L C 0.8541(4) 0.2327(6) 0.4714(6) 0.056(3) Uani 1 1 d . . .
H18A H 0.8526 0.2921 0.4526 0.084 Uiso 1 1 calc R . .
H18B H 0.8438 0.1905 0.4313 0.084 Uiso 1 1 calc R . .
H18C H 0.8856 0.2194 0.5082 0.084 Uiso 1 1 calc R . .
C19L C 0.8366(4) 0.2928(7) 0.5687(6) 0.060(3) Uani 1 1 d . . .
H19A H 0.8159 0.2882 0.5890 0.089 Uiso 1 1 calc R . .
H19B H 0.8350 0.3522 0.5498 0.089 Uiso 1 1 calc R . .
H19C H 0.8679 0.2806 0.6071 0.089 Uiso 1 1 calc R . .
C20L C 0.6374(3) -0.0401(6) 0.2022(5) 0.032(2) Uani 1 1 d . . .
H20A H 0.6386 0.0188 0.2239 0.039 Uiso 1 1 calc R . .
C21L C 0.5990(3) -0.0409(7) 0.1244(6) 0.052(3) Uani 1 1 d . . .
H21A H 0.5700 -0.0310 0.1237 0.078 Uiso 1 1 calc R . .
H21B H 0.5982 -0.0978 0.1022 0.078 Uiso 1 1 calc R . .
H21C H 0.6039 0.0056 0.0968 0.078 Uiso 1 1 calc R . .
C22L C 0.6315(3) -0.1104(8) 0.2490(5) 0.058(3) Uani 1 1 d . . .
H22A H 0.6029 -0.1000 0.2497 0.087 Uiso 1 1 calc R . .
H22B H 0.6572 -0.1076 0.2989 0.087 Uiso 1 1 calc R . .
H22C H 0.6305 -0.1684 0.2284 0.087 Uiso 1 1 calc R . .
N23L N 0.7164(2) 0.3734(4) 0.0806(4) 0.0177(14) Uani 1 1 d . . .
C24L C 0.6688(2) 0.3400(6) 0.0427(4) 0.0223(16) Uani 1 1 d . . .
H24A H 0.6498 0.3780 0.0562 0.027 Uiso 1 1 calc R . .
C25L C 0.6533(3) 0.3538(6) -0.0384(4) 0.029(2) Uani 1 1 d . . .
H25A H 0.6399 0.2995 -0.0665 0.035 Uiso 1 1 calc R . .
H25B H 0.6305 0.4015 -0.0590 0.035 Uiso 1 1 calc R . .
O26L O 0.69570(18) 0.3778(3) -0.0398(3) 0.0217(12) Uani 1 1 d . . .
C27L C 0.7268(2) 0.3895(5) 0.0294(4) 0.0165(16) Uani 1 1 d . . .
N28L N 0.8009(2) 0.4188(4) 0.1211(4) 0.0189(14) Uani 1 1 d . . .
C29L C 0.7742(3) 0.4155(5) 0.0499(4) 0.0206(17) Uani 1 1 d . . .
C30L C 0.7895(3) 0.4294(5) -0.0008(5) 0.0248(19) Uani 1 1 d . . .
H30A H 0.7696 0.4280 -0.0521 0.030 Uiso 1 1 calc R . .
C31L C 0.8367(3) 0.4458(5) 0.0307(5) 0.0262(19) Uani 1 1 d . . .
H31A H 0.8494 0.4563 -0.0002 0.031 Uiso 1 1 calc R . .
C32L C 0.8645(3) 0.4469(5) 0.1044(5) 0.0271(19) Uani 1 1 d . . .
H32A H 0.8964 0.4563 0.1250 0.033 Uiso 1 1 calc R . .
C33L C 0.8449(3) 0.4338(5) 0.1487(4) 0.0220(18) Uani 1 1 d . . .
N34L N 0.8463(2) 0.4171(4) 0.2633(4) 0.0269(16) Uani 1 1 d . . .
C35L C 0.8686(3) 0.4291(5) 0.2288(4) 0.0213(17) Uani 1 1 d . . .
O36L O 0.91421(19) 0.4376(4) 0.2671(3) 0.0315(14) Uani 1 1 d . . .
C37L C 0.9262(3) 0.4167(6) 0.3427(5) 0.035(2) Uani 1 1 d . . .
H37A H 0.9474 0.4609 0.3770 0.042 Uiso 1 1 calc R . .
H37B H 0.9405 0.3581 0.3569 0.042 Uiso 1 1 calc R . .
C38L C 0.8809(3) 0.4185(6) 0.3417(5) 0.030(2) Uani 1 1 d . . .
H38A H 0.8778 0.3643 0.3656 0.036 Uiso 1 1 calc R . .
C39L C 0.6662(3) 0.2455(5) 0.0652(5) 0.0246(18) Uani 1 1 d . . .
H39A H 0.6799 0.2446 0.1194 0.030 Uiso 1 1 calc R . .
C40L C 0.6932(3) 0.1811(6) 0.0455(5) 0.034(2) Uani 1 1 d . . .
H40A H 0.6907 0.1222 0.0617 0.051 Uiso 1 1 calc R . .
H40B H 0.7253 0.1988 0.0696 0.051 Uiso 1 1 calc R . .
H40C H 0.6809 0.1810 -0.0075 0.051 Uiso 1 1 calc R . .
C41L C 0.6168(3) 0.2159(6) 0.0326(5) 0.035(2) Uani 1 1 d . . .
H41A H 0.6000 0.2575 0.0460 0.053 Uiso 1 1 calc R . .
H41B H 0.6158 0.1576 0.0513 0.053 Uiso 1 1 calc R . .
H41C H 0.6029 0.2134 -0.0207 0.053 Uiso 1 1 calc R . .
C42L C 0.8739(3) 0.5009(7) 0.3794(6) 0.048(3) Uani 1 1 d . . .
H42A H 0.9002 0.5034 0.4302 0.058 Uiso 1 1 calc R . .
C43L C 0.8744(4) 0.5855(7) 0.3412(6) 0.055(3) Uani 1 1 d . . .
H43A H 0.8704 0.6357 0.3667 0.083 Uiso 1 1 calc R . .
H43B H 0.8495 0.5844 0.2906 0.083 Uiso 1 1 calc R . .
H43C H 0.9037 0.5909 0.3419 0.083 Uiso 1 1 calc R . .
C44L C 0.8315(4) 0.4985(8) 0.3850(6) 0.068(4) Uani 1 1 d . . .
H44A H 0.8295 0.5518 0.4092 0.102 Uiso 1 1 calc R . .
H44B H 0.8322 0.4471 0.4135 0.102 Uiso 1 1 calc R . .
H44C H 0.8050 0.4948 0.3360 0.102 Uiso 1 1 calc R . .
N45L N 0.49487(19) 0.3378(5) 0.2809(3) 0.0219(13) Uani 1 1 d . . .
C46L C 0.4842(3) 0.2433(6) 0.2630(5) 0.035(2) Uani 1 1 d . . .
H46A H 0.5015 0.2201 0.2391 0.043 Uiso 1 1 calc R . .
C47L C 0.5033(4) 0.2037(6) 0.3395(5) 0.039(2) Uani 1 1 d . . .
H47A H 0.4808 0.1632 0.3412 0.047 Uiso 1 1 calc R . .
H47B H 0.5317 0.1708 0.3530 0.047 Uiso 1 1 calc R . .
O48L O 0.5124(2) 0.2764(4) 0.3892(3) 0.0342(15) Uani 1 1 d . . .
C49L C 0.5077(2) 0.3473(6) 0.3480(4) 0.0209(16) Uani 1 1 d . . .
N51L N 0.5109(2) 0.4949(4) 0.3311(3) 0.0153(14) Uani 1 1 d . . .
C51L C 0.5181(3) 0.4349(5) 0.3819(4) 0.0187(17) Uani 1 1 d . . .
C52L C 0.5320(3) 0.4569(6) 0.4540(5) 0.028(2) Uani 1 1 d . . .
H52A H 0.5371 0.4131 0.4893 0.034 Uiso 1 1 calc R . .
C53L C 0.5381(3) 0.5449(6) 0.4726(5) 0.032(2) Uani 1 1 d . . .
H53A H 0.5480 0.5620 0.5215 0.038 Uiso 1 1 calc R . .
C54L C 0.5299(3) 0.6088(5) 0.4200(5) 0.028(2) Uani 1 1 d . . .
H54A H 0.5327 0.6695 0.4312 0.033 Uiso 1 1 calc R . .
C55L C 0.5173(2) 0.5784(6) 0.3492(4) 0.0231(16) Uani 1 1 d . . .
N56L N 0.5016(2) 0.6012(4) 0.2261(4) 0.0231(16) Uani 1 1 d . . .
C57L C 0.5111(2) 0.6341(5) 0.2871(5) 0.0219(18) Uani 1 1 d . . .
O58L O 0.5172(2) 0.7214(4) 0.2974(3) 0.0325(14) Uani 1 1 d . . .
C59L C 0.5087(3) 0.7557(6) 0.2261(5) 0.036(2) Uani 1 1 d . . .
H59A H 0.5360 0.7864 0.2309 0.043 Uiso 1 1 calc R . .
H59B H 0.4827 0.7970 0.2058 0.043 Uiso 1 1 calc R . .
C60L C 0.4978(3) 0.6742(6) 0.1766(5) 0.030(2) Uani 1 1 d . A .
H60A H 0.4655 0.6781 0.1362 0.036 Uiso 1 1 calc R . .
C61L C 0.4323(4) 0.2349(6) 0.2104(6) 0.049(3) Uani 1 1 d . . .
H61A H 0.4247 0.2724 0.1670 0.058 Uiso 1 1 calc R . .
C62L C 0.4036(4) 0.2677(7) 0.2444(7) 0.054(3) Uani 1 1 d . . .
H62A H 0.4118 0.3286 0.2603 0.081 Uiso 1 1 calc R . .
H62B H 0.4097 0.2310 0.2865 0.081 Uiso 1 1 calc R . .
H62C H 0.3712 0.2643 0.2081 0.081 Uiso 1 1 calc R . .
C63L C 0.4208(4) 0.1387(7) 0.1834(7) 0.065(4) Uani 1 1 d . . .
H63A H 0.4396 0.1207 0.1619 0.097 Uiso 1 1 calc R . .
H63B H 0.3885 0.1344 0.1466 0.097 Uiso 1 1 calc R . .
H63C H 0.4271 0.1004 0.2247 0.097 Uiso 1 1 calc R . .
C64L C 0.5297(4) 0.6624(7) 0.1434(6) 0.049(3) Uani 1 1 d D . .
C65L C 0.5800(4) 0.6513(9) 0.2016(7) 0.073(4) Uani 1 1 d . A .
H65A H 0.5985 0.6436 0.1778 0.109 Uiso 1 1 calc R . .
H65B H 0.5832 0.5997 0.2316 0.109 Uiso 1 1 calc R . .
H65C H 0.5902 0.7035 0.2327 0.109 Uiso 1 1 calc R . .
C66A C 0.5180(7) 0.6018(10) 0.0927(10) 0.033(4) Uani 0.50 1 d PD A 1
H66A H 0.5407 0.5999 0.0762 0.050 Uiso 0.50 1 calc PR A 1
H66B H 0.4881 0.6159 0.0513 0.050 Uiso 0.50 1 calc PR A 1
H66C H 0.5167 0.5446 0.1127 0.050 Uiso 0.50 1 calc PR A 1
C66B C 0.5199(6) 0.7270(11) 0.0878(10) 0.036(5) Uani 0.50 1 d PD A 2
H66D H 0.5404 0.7185 0.0675 0.054 Uiso 0.50 1 calc PR A 2
H66E H 0.5244 0.7857 0.1090 0.054 Uiso 0.50 1 calc PR A 2
H66F H 0.4882 0.7206 0.0488 0.054 Uiso 0.50 1 calc PR A 2
C1M C 0.6890(5) 0.0370(9) 0.4345(8) 0.083(4) Uani 1 1 d U . .
H1MA H 0.6746 -0.0015 0.4546 0.124 Uiso 1 1 calc R . .
H1MB H 0.6654 0.0667 0.3910 0.124 Uiso 1 1 calc R . .
H1MC H 0.7077 0.0809 0.4710 0.124 Uiso 1 1 calc R . .
O1M O 0.71706(18) -0.0137(4) 0.4153(3) 0.0222(13) Uani 1 1 d . . .
C2M C 0.7249(3) 0.5655(5) 0.1996(6) 0.041(3) Uani 1 1 d . . .
H2MA H 0.7259 0.6294 0.1960 0.061 Uiso 1 1 calc R . .
H2MB H 0.7301 0.5494 0.2482 0.061 Uiso 1 1 calc R . .
H2MC H 0.6950 0.5439 0.1626 0.061 Uiso 1 1 calc R . .
O2M O 0.75982(18) 0.5268(3) 0.1879(3) 0.0222(12) Uani 1 1 d . . .
C3M C 0.4956(3) 0.3644(7) 0.0932(6) 0.049(3) Uani 1 1 d . . .
H3MA H 0.4767 0.3557 0.0405 0.073 Uiso 1 1 calc R . .
H3MB H 0.5028 0.3074 0.1178 0.073 Uiso 1 1 calc R . .
H3MC H 0.5239 0.3942 0.1034 0.073 Uiso 1 1 calc R . .
O3M O 0.47105(18) 0.4171(3) 0.1195(3) 0.0218(13) Uani 1 1 d . . .
C4M C 0.9644(4) 0.4090(10) 0.0718(8) 0.073(4) Uani 1 1 d U . .
O4M O 0.9430(3) 0.4957(7) 0.0674(6) 0.096(3) Uani 1 1 d U . .
C5M C 1.0372(6) 0.4294(12) 0.4676(10) 0.111(6) Uani 1 1 d U . .
O5M O 1.0485(9) 0.4428(18) 0.4021(15) 0.308(12) Uani 1 1 d U . .
C6M C 1.0000 0.6426(12) 0.5000 0.094(7) Uani 1 2 d SDU . .
O6M O 1.0010(7) 0.5693(12) 0.4641(11) 0.103(7) Uani 0.50 1 d PDU . .
C7M C 0.7723(13) 0.669(3) 0.442(2) 0.120(11) Uani 0.50 1 d PU . .
O7M O 0.7353(9) 0.7105(16) 0.3715(14) 0.126(8) Uani 0.50 1 d PU . .
C8M C 0.6213(4) 0.5733(8) -0.0044(6) 0.055(3) Uani 1 1 d . . .
O8M O 0.5859(2) 0.5140(4) -0.0083(3) 0.0345(15) Uani 1 1 d . . .
C9M C 0.7658(4) 0.7144(5) 0.1067(5) 0.034(2) Uani 1 1 d . . .
O9M O 0.7679(2) 0.6213(3) 0.0919(3) 0.0271(13) Uani 1 1 d . . .
O10M O 1.0181(5) 0.5872(11) 0.1666(8) 0.064(4) Uani 0.50 1 d PU B 1
C10M C 1.0422(7) 0.5477(12) 0.2463(12) 0.044(5) Uani 0.50 1 d P B 1
O11M O 1.0009(5) 0.6202(8) 0.0774(8) 0.047(4) Uani 0.50 1 d P C 2
C11M C 1.0000 0.6375(12) 0.0000 0.070(5) Uani 1 2 d S . 2
O1W O 1.0000 0.2884(9) 0.5000 0.091(4) Uani 1 2 d SU . .
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
N1 Co1 N9 93.8(2) . .
N1 Co1 N6L 179.7(4) . .
N9 Co1 N6L 86.2(2) . .
N1 Co1 O1M 91.4(2) . .
N9 Co1 O1M 174.8(2) . .
N6L Co1 O1M 88.7(2) . .
N1 Co1 N1L 104.3(2) . .
N9 Co1 N1L 92.0(2) . .
N6L Co1 N1L 75.4(3) . .
O1M Co1 N1L 86.9(2) . .
N1 Co1 N12L 105.4(3) . .
N9 Co1 N12L 87.5(2) . .
N6L Co1 N12L 74.8(3) . .
O1M Co1 N12L 90.9(2) . .
N1L Co1 N12L 150.2(2) . .
N2 Co2 N10 89.4(2) . .
N2 Co2 O2M 91.4(2) . .
N10 Co2 O2M 175.8(3) . .
N2 Co2 N28L 175.1(3) . .
N10 Co2 N28L 91.3(3) . .
O2M Co2 N28L 88.2(2) . .
N2 Co2 N23L 99.4(2) . .
N10 Co2 N23L 91.4(3) . .
O2M Co2 N23L 92.5(2) . .
N28L Co2 N23L 75.7(2) . .
N2 Co2 N34L 110.3(3) . .
N10 Co2 N34L 85.2(3) . .
O2M Co2 N34L 90.6(2) . .
N28L Co2 N34L 74.6(3) . .
N23L Co2 N34L 150.0(2) . .
O3M Co3 N11 87.7(2) . 3_455
O3M Co3 N3 91.9(2) . .
N11 Co3 N3 177.9(3) 3_455 .
O3M Co3 N51L 175.8(2) . .
N11 Co3 N51L 88.6(2) 3_455 .
N3 Co3 N51L 91.8(2) . .
O3M Co3 N45L 104.2(2) . .
N11 Co3 N45L 92.6(2) 3_455 .
N3 Co3 N45L 85.6(2) . .
N51L Co3 N45L 74.2(2) . .
O3M Co3 N56L 106.7(2) . .
N11 Co3 N56L 87.1(2) 3_455 .
N3 Co3 N56L 95.0(2) . .
N51L Co3 N56L 74.9(2) . .
N45L Co3 N56L 149.0(2) . .
C2 W1 C6 87.4(3) . .
C2 W1 C8 76.3(3) . .
C6 W1 C8 70.2(3) . .
C2 W1 C4 106.2(3) . .
C6 W1 C4 145.2(3) . .
C8 W1 C4 143.5(3) . .
C2 W1 C3 141.8(3) . .
C6 W1 C3 106.6(3) . .
C8 W1 C3 75.5(3) . .
C4 W1 C3 82.6(3) . .
C2 W1 C5 146.1(3) . .
C6 W1 C5 75.7(3) . .
C8 W1 C5 122.7(3) . .
C4 W1 C5 75.6(3) . .
C3 W1 C5 71.9(3) . .
C2 W1 C7 74.1(3) . .
C6 W1 C7 142.0(3) . .
C8 W1 C7 73.3(3) . .
C4 W1 C7 72.7(3) . .
C3 W1 C7 73.4(3) . .
C5 W1 C7 135.3(3) . .
C2 W1 C1 73.9(3) . .
C6 W1 C1 78.7(3) . .
C8 W1 C1 137.4(3) . .
C4 W1 C1 74.9(3) . .
C3 W1 C1 142.9(3) . .
C5 W1 C1 74.1(3) . .
C7 W1 C1 125.0(3) . .
C9 W2 C10 70.8(3) . .
C9 W2 C15 137.4(3) . .
C10 W2 C15 74.6(3) . .
C9 W2 C13 75.3(3) . .
C10 W2 C13 141.6(3) . .
C15 W2 C13 123.7(3) . .
C9 W2 C16 118.4(2) . .
C10 W2 C16 75.2(3) . .
C15 W2 C16 74.3(3) . .
C13 W2 C16 138.9(3) . .
C9 W2 C12 74.1(3) . .
C10 W2 C12 110.0(3) . .
C15 W2 C12 142.7(3) . .
C13 W2 C12 76.5(3) . .
C16 W2 C12 71.6(3) . .
C9 W2 C14 78.5(3) . .
C10 W2 C14 82.2(3) . .
C15 W2 C14 72.9(3) . .
C13 W2 C14 73.8(3) . .
C16 W2 C14 144.0(3) . .
C12 W2 C14 143.7(3) . .
C9 W2 C11 145.7(3) . .
C10 W2 C11 143.2(3) . .
C15 W2 C11 73.7(3) . .
C13 W2 C11 73.4(3) . .
C16 W2 C11 78.7(3) . .
C12 W2 C11 85.1(3) . .
C14 W2 C11 105.6(3) . .
C1 N1 Co1 177.6(7) . .
N1 C1 W1 178.8(6) . .
C2 N2 Co2 164.6(6) . .
N2 C2 W1 173.1(6) . .
C3 N3 Co3 168.5(6) . .
N3 C3 W1 175.1(7) . .
N4 C4 W1 176.6(7) . .
N5 C5 W1 176.6(7) . .
N6 C6 W1 176.1(7) . .
N7 C7 W1 179.1(7) . .
N8 C8 W1 178.2(6) . .
C9 N9 Co1 164.4(6) . .
N9 C9 W2 175.9(6) . .
C10 N10 Co2 162.8(7) . .
N10 C10 W2 177.6(7) . .
N11 C11 W2 172.5(7) . .
C11 N11 Co3 150.6(6) . 3_545
N12 C12 W2 172.9(7) . .
N13 C13 W2 177.8(8) . .
N14 C14 W2 176.4(8) . .
N15 C15 W2 178.5(9) . .
N16 C16 W2 179.3(8) . .
C5L N1L C2L 105.6(7) . .
C5L N1L Co1 113.6(6) . .
C2L N1L Co1 140.8(5) . .
N1L C2L C3L 103.6(6) . .
N1L C2L C17L 112.7(7) . .
C3L C2L C17L 115.8(7) . .
N1L C2L H2LA 108.1 . .
C3L C2L H2LA 108.1 . .
C17L C2L H2LA 108.1 . .
O4L C3L C2L 105.2(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 104.2(6) . .
N1L C5L O4L 120.5(8) . .
N1L C5L C7L 120.1(8) . .
O4L C5L C7L 119.4(7) . .
C7L N6L C11L 121.8(7) . .
C7L N6L Co1 118.2(5) . .
C11L N6L Co1 119.6(6) . .
N6L C7L C8L 120.8(9) . .
N6L C7L C5L 112.3(7) . .
C8L C7L C5L 126.8(9) . .
C9L C8L C7L 117.3(10) . .
C9L C8L H8LA 121.4 . .
C7L C8L H8LA 121.4 . .
C8L C9L C10L 121.1(10) . .
C8L C9L H9LA 119.4 . .
C10L C9L H9LA 119.4 . .
C11L C10L C9L 118.2(11) . .
C11L C10L H10A 120.9 . .
C9L C10L H10A 120.9 . .
N6L C11L C10L 120.6(10) . .
N6L C11L C13L 111.1(7) . .
C10L C11L C13L 128.3(9) . .
C13L N12L C16L 105.8(7) . .
C13L N12L Co1 113.5(6) . .
C16L N12L Co1 140.6(5) . .
N12L C13L O14L 120.4(8) . .
N12L C13L C11L 120.8(8) . .
O14L C13L C11L 118.7(7) . .
C13L O14L C15L 104.8(6) . .
O14L C15L C16L 103.3(7) . .
O14L C15L H15A 111.1 . .
C16L C15L H15A 111.1 . .
O14L C15L H15B 111.1 . .
C16L C15L H15B 111.1 . .
H15A C15L H15B 109.1 . .
N12L C16L C15L 104.9(7) . .
N12L C16L C20L 110.7(7) . .
C15L C16L C20L 116.1(7) . .
N12L C16L H16A 108.3 . .
C15L C16L H16A 108.3 . .
C20L C16L H16A 108.3 . .
C19L C17L C2L 109.1(9) . .
C19L C17L C18L 111.5(9) . .
C2L C17L C18L 111.3(7) . .
C19L C17L H17A 108.3 . .
C2L C17L H17A 108.3 . .
C18L C17L H17A 108.3 . .
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 C22L 112.2(8) . .
C21L C20L C16L 108.2(8) . .
C22L C20L C16L 109.6(8) . .
C21L C20L H20A 108.9 . .
C22L C20L H20A 108.9 . .
C16L C20L H20A 108.9 . .
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 106.0(6) . .
C27L N23L Co2 113.2(5) . .
C24L N23L Co2 140.6(4) . .
N23L C24L C39L 111.4(6) . .
N23L C24L C25L 103.7(6) . .
C39L C24L C25L 115.6(7) . .
N23L C24L H24A 108.6 . .
C39L C24L H24A 108.6 . .
C25L C24L H24A 108.6 . .
O26L C25L C24L 104.5(6) . .
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 105.1(5) . .
N23L C27L O26L 119.6(6) . .
N23L C27L C29L 119.4(7) . .
O26L C27L C29L 120.9(6) . .
C29L N28L C33L 120.2(6) . .
C29L N28L Co2 119.3(5) . .
C33L N28L Co2 120.4(5) . .
N28L C29L C30L 123.7(7) . .
N28L C29L C27L 112.3(6) . .
C30L C29L C27L 123.8(7) . .
C29L C30L C31L 114.5(8) . .
C29L C30L H30A 122.7 . .
C31L C30L H30A 122.7 . .
C32L C31L C30L 121.7(7) . .
C32L C31L H31A 119.2 . .
C30L C31L H31A 119.2 . .
C31L C32L C33L 118.1(7) . .
C31L C32L H32A 120.9 . .
C33L C32L H32A 120.9 . .
N28L C33L C32L 121.8(8) . .
N28L C33L C35L 111.0(6) . .
C32L C33L C35L 127.1(7) . .
C35L N34L C38L 105.6(6) . .
C35L N34L Co2 112.8(6) . .
C38L N34L Co2 141.4(5) . .
N34L C35L O36L 119.0(7) . .
N34L C35L C33L 121.0(7) . .
O36L C35L C33L 120.0(6) . .
C35L O36L C37L 104.7(6) . .
O36L C37L C38L 103.9(7) . .
O36L C37L H37A 111.0 . .
C38L C37L H37A 111.0 . .
O36L C37L H37B 111.0 . .
C38L C37L H37B 111.0 . .
H37A C37L H37B 109.0 . .
N34L C38L C37L 104.6(7) . .
N34L C38L C42L 110.2(7) . .
C37L C38L C42L 114.1(8) . .
N34L C38L H38A 109.3 . .
C37L C38L H38A 109.3 . .
C42L C38L H38A 109.3 . .
C41L C39L C40L 110.4(7) . .
C41L C39L C24L 110.7(7) . .
C40L C39L C24L 113.1(6) . .
C41L C39L H39A 107.5 . .
C40L C39L H39A 107.5 . .
C24L C39L H39A 107.5 . .
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 108.7(9) . .
C44L C42L C38L 114.1(9) . .
C43L C42L C38L 111.7(8) . .
C44L C42L H42A 107.3 . .
C43L C42L H42A 107.3 . .
C38L C42L H42A 107.3 . .
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 Co3 114.9(6) . .
C46L N45L Co3 137.6(5) . .
N45L C46L C47L 101.1(7) . .
N45L C46L C61L 107.9(7) . .
C47L C46L C61L 117.6(8) . .
N45L C46L H46A 109.9 . .
C47L C46L H46A 109.9 . .
C61L C46L H46A 109.9 . .
O48L C47L C46L 106.6(7) . .
O48L C47L H47A 110.4 . .
C46L C47L H47A 110.4 . .
O48L C47L H47B 110.4 . .
C46L C47L H47B 110.4 . .
H47A C47L H47B 108.6 . .
C49L O48L C47L 103.6(6) . .
N45L C49L O48L 119.6(8) . .
N45L C49L C51L 121.0(7) . .
O48L C49L C51L 119.4(7) . .
C55L N51L C51L 119.4(7) . .
C55L N51L Co3 119.9(5) . .
C51L N51L Co3 120.6(5) . .
N51L C51L C52L 122.6(7) . .
N51L C51L C49L 109.1(7) . .
C52L C51L C49L 128.3(7) . .
C53L C52L C51L 117.7(8) . .
C53L C52L H52A 121.1 . .
C51L C52L H52A 121.1 . .
C52L C53L C54L 120.6(8) . .
C52L C53L H53A 119.7 . .
C54L C53L H53A 119.7 . .
C53L C54L C55L 116.6(7) . .
C53L C54L H54A 121.7 . .
C55L C54L H54A 121.7 . .
N51L C55L C54L 123.0(7) . .
N51L C55L C57L 111.5(7) . .
C54L C55L C57L 125.5(8) . .
C57L N56L C60L 107.8(7) . .
C57L N56L Co3 112.2(5) . .
C60L N56L Co3 140.0(5) . .
N56L C57L O58L 119.8(7) . .
N56L C57L C55L 121.5(7) . .
O58L C57L C55L 118.7(7) . .
C57L O58L C59L 104.4(6) . .
O58L C59L C60L 105.2(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 102.8(7) . .
N56L C60L C64L 112.7(7) . .
C59L C60L C64L 114.0(8) . .
N56L C60L H60A 109.0 . .
C59L C60L H60A 109.0 . .
C64L C60L H60A 109.0 . .
C62L C61L C46L 112.7(9) . .
C62L C61L C63L 112.1(9) . .
C46L C61L C63L 109.3(9) . .
C62L C61L H61A 107.5 . .
C46L C61L H61A 107.5 . .
C63L C61L H61A 107.5 . .
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 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 . .
C66A C64L C66B 87.8(12) . .
C66A C64L C65L 110.0(12) . .
C66B C64L C65L 116.5(11) . .
C66A C64L C60L 116.8(12) . .
C66B C64L C60L 110.7(9) . .
C65L C64L C60L 112.9(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 C66A H66A 109.5 . .
C64L C66A H66B 109.5 . .
H66A C66A H66B 109.5 . .
C64L C66A H66C 109.5 . .
H66A C66A H66C 109.5 . .
H66B C66A H66C 109.5 . .
C64L C66B H66D 109.5 . .
C64L C66B H66E 109.5 . .
H66D C66B H66E 109.5 . .
C64L C66B H66F 109.5 . .
H66D C66B H66F 109.5 . .
H66E C66B H66F 109.5 . .
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 . .
C1M O1M Co1 124.7(6) . .
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 . .
C2M O2M Co2 125.8(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 . .
C3M O3M Co3 127.3(5) . .
O6M C6M O6M 69(2) . 2_756
C6M O6M O6M 55.4(10) . 2_756
O11M C11M O11M 161.3(15) 2_755 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 N1 2.065(7) .
Co1 N9 2.080(6) .
Co1 N6L 2.104(6) .
Co1 O1M 2.120(5) .
Co1 N1L 2.169(7) .
Co1 N12L 2.193(7) .
Co2 N2 2.054(7) .
Co2 N10 2.070(7) .
Co2 O2M 2.083(5) .
Co2 N28L 2.104(6) .
Co2 N23L 2.177(7) .
Co2 N34L 2.196(7) .
Co3 O3M 2.039(5) .
Co3 N11 2.084(6) 3_455
Co3 N3 2.089(6) .
Co3 N51L 2.105(6) .
Co3 N45L 2.154(7) .
Co3 N56L 2.222(7) .
W1 C2 2.133(9) .
W1 C6 2.135(8) .
W1 C8 2.147(8) .
W1 C4 2.153(9) .
W1 C3 2.161(7) .
W1 C5 2.168(7) .
W1 C7 2.179(8) .
W1 C1 2.197(8) .
W2 C9 2.148(7) .
W2 C10 2.152(8) .
W2 C15 2.155(9) .
W2 C13 2.159(9) .
W2 C16 2.163(7) .
W2 C12 2.170(9) .
W2 C14 2.171(10) .
W2 C11 2.172(7) .
N1 C1 1.135(9) .
N2 C2 1.185(9) .
N3 C3 1.133(9) .
N4 C4 1.160(10) .
N5 C5 1.141(9) .
N6 C6 1.171(10) .
N7 C7 1.139(10) .
N8 C8 1.164(9) .
N9 C9 1.165(8) .
N10 C10 1.141(10) .
C11 N11 1.142(9) .
N11 Co3 2.084(6) 3_545
N12 C12 1.146(10) .
N13 C13 1.160(10) .
N14 C14 1.148(11) .
N15 C15 1.166(10) .
N16 C16 1.156(9) .
N1L C5L 1.273(10) .
N1L C2L 1.494(10) .
C2L C3L 1.519(11) .
C2L C17L 1.537(13) .
C2L H2LA 1.0000 .
C3L O4L 1.465(10) .
C3L H3LA 0.9900 .
C3L H3LB 0.9900 .
O4L C5L 1.338(9) .
C5L C7L 1.470(12) .
N6L C7L 1.323(11) .
N6L C11L 1.337(11) .
C7L C8L 1.401(13) .
C8L C9L 1.363(16) .
C8L H8LA 0.9500 .
C9L C10L 1.398(17) .
C9L H9LA 0.9500 .
C10L C11L 1.360(13) .
C10L H10A 0.9500 .
C11L C13L 1.473(13) .
N12L C13L 1.275(10) .
N12L C16L 1.468(11) .
C13L O14L 1.333(10) .
O14L C15L 1.476(11) .
C15L C16L 1.540(12) .
C15L H15A 0.9900 .
C15L H15B 0.9900 .
C16L C20L 1.559(11) .
C16L H16A 1.0000 .
C17L C19L 1.527(13) .
C17L C18L 1.571(15) .
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 1.508(13) .
C20L C22L 1.534(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 1.307(9) .
N23L C24L 1.488(9) .
C24L C39L 1.533(12) .
C24L C25L 1.535(10) .
C24L H24A 1.0000 .
C25L O26L 1.485(8) .
C25L H25A 0.9900 .
C25L H25B 0.9900 .
O26L C27L 1.323(9) .
C27L C29L 1.485(10) .
N28L C29L 1.316(10) .
N28L C33L 1.318(10) .
C29L C30L 1.410(10) .
C30L C31L 1.412(11) .
C30L H30A 0.9500 .
C31L C32L 1.362(12) .
C31L H31A 0.9500 .
C32L C33L 1.396(10) .
C32L H32A 0.9500 .
C33L C35L 1.470(11) .
N34L C35L 1.285(9) .
N34L C38L 1.479(11) .
C35L O36L 1.345(9) .
O36L C37L 1.471(10) .
C37L C38L 1.512(11) .
C37L H37A 0.9900 .
C37L H37B 0.9900 .
C38L C42L 1.564(13) .
C38L H38A 1.0000 .
C39L C41L 1.522(11) .
C39L C40L 1.524(11) .
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 1.486(14) .
C42L C43L 1.525(14) .
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 1.266(9) .
N45L C46L 1.489(11) .
C46L C47L 1.533(13) .
C46L C61L 1.547(14) .
C46L H46A 1.0000 .
C47L O48L 1.450(11) .
C47L H47A 0.9900 .
C47L H47B 0.9900 .
O48L C49L 1.346(9) .
C49L C51L 1.474(11) .
N51L C55L 1.317(10) .
N51L C51L 1.337(9) .
C51L C52L 1.391(11) .
C52L C53L 1.385(12) .
C52L H52A 0.9500 .
C53L C54L 1.396(12) .
C53L H53A 0.9500 .
C54L C55L 1.410(11) .
C54L H54A 0.9500 .
C55L C57L 1.484(11) .
N56L C57L 1.265(10) .
N56L C60L 1.485(10) .
C57L O58L 1.350(9) .
O58L C59L 1.477(11) .
C59L C60L 1.545(13) .
C59L H59A 0.9900 .
C59L H59B 0.9900 .
C60L C64L 1.549(11) .
C60L H60A 1.0000 .
C61L C62L 1.539(14) .
C61L C63L 1.552(14) .
C61L H61A 1.0000 .
C62L H62A 0.9800 .
C62L H62B 0.9800 .
C62L H62C 0.9800 .
C63L H63A 0.9800 .
C63L H63B 0.9800 .
C63L H63C 0.9800 .
C64L C66A 1.318(18) .
C64L C66B 1.440(18) .
C64L C65L 1.536(15) .
C65L H65A 0.9800 .
C65L H65B 0.9800 .
C65L H65C 0.9800 .
C66A H66A 0.9800 .
C66A H66B 0.9800 .
C66A H66C 0.9800 .
C66B H66D 0.9800 .
C66B H66E 0.9800 .
C66B H66F 0.9800 .
C1M O1M 1.424(12) .
C1M H1MA 0.9800 .
C1M H1MB 0.9800 .
C1M H1MC 0.9800 .
C2M O2M 1.439(9) .
C2M H2MA 0.9800 .
C2M H2MB 0.9800 .
C2M H2MC 0.9800 .
C3M O3M 1.443(9) .
C3M H3MA 0.9800 .
C3M H3MB 0.9800 .
C3M H3MC 0.9800 .
C4M O4M 1.487(16) .
C5M O5M 1.61(3) .
C6M O6M 1.359(15) .
C6M O6M 1.359(15) 2_756
O6M O6M 1.54(4) 2_756
C7M O7M 1.53(4) .
C8M O8M 1.467(11) .
C9M O9M 1.462(10) .
O10M C10M 1.58(3) .
O11M C11M 1.634(14) .
C11M O11M 1.634(14) 2_755
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 Co2 N2 C2 -104(2) .
O2M Co2 N2 C2 80(2) .
N23L Co2 N2 C2 -12(2) .
N34L Co2 N2 C2 172(2) .
O3M Co3 N3 C3 -72(3) .
N51L Co3 N3 C3 106(3) .
N45L Co3 N3 C3 32(3) .
N56L Co3 N3 C3 -179(10) .
N2 Co2 N10 C10 -122(2) .
N28L Co2 N10 C10 63(2) .
N23L Co2 N10 C10 139(2) .
N34L Co2 N10 C10 -11(2) .
N1 Co1 N1L C5L -175.6(5) .
N9 Co1 N1L C5L -81.2(6) .
N6L Co1 N1L C5L 4.3(5) .
O1M Co1 N1L C5L 93.8(5) .
N12L Co1 N1L C5L 7.4(8) .
N1 Co1 N1L C2L 4.0(8) .
N9 Co1 N1L C2L 98.4(8) .
N6L Co1 N1L C2L -176.1(8) .
O1M Co1 N1L C2L -86.6(8) .
N12L Co1 N1L C2L -173.0(7) .
C5L N1L C2L C3L 6.9(8) .
Co1 N1L C2L C3L -172.7(6) .
C5L N1L C2L C17L 132.9(7) .
Co1 N1L C2L C17L -46.7(11) .
N1L C2L C3L O4L -9.0(8) .
C17L C2L C3L O4L -132.9(7) .
C2L C3L O4L C5L 7.8(7) .
C2L N1L C5L O4L -2.2(9) .
Co1 N1L C5L O4L 177.5(5) .
C2L N1L C5L C7L 177.1(7) .
Co1 N1L C5L C7L -3.2(9) .
C3L O4L C5L N1L -3.8(9) .
C3L O4L C5L C7L 176.9(6) .
N1 Co1 N6L C7L 8(66) .
N9 Co1 N6L C7L 87.9(6) .
O1M Co1 N6L C7L -92.4(6) .
N12L Co1 N6L C7L 176.4(6) .
N9 Co1 N6L C11L -85.7(6) .
O1M Co1 N6L C11L 94.0(6) .
N1L Co1 N6L C11L -178.8(7) .
N12L Co1 N6L C11L 2.8(6) .
C11L N6L C7L C8L -3.9(13) .
Co1 N6L C7L C8L -177.3(7) .
C11L N6L C7L C5L 178.6(7) .
Co1 N6L C7L C5L 5.2(9) .
N1L C5L C7L N6L -1.1(11) .
O4L C5L C7L N6L 178.1(6) .
N1L C5L C7L C8L -178.5(8) .
O4L C5L C7L C8L 0.8(13) .
N6L C7L C8L C9L 0.8(15) .
C5L C7L C8L C9L 178.0(10) .
C7L C8L C9L C10L 3(2) .
C8L C9L C10L C11L -3(2) .
C7L N6L C11L C10L 3.3(14) .
Co1 N6L C11L C10L 176.7(9) .
C7L N6L C11L C13L -176.7(7) .
Co1 N6L C11L C13L -3.4(10) .
C9L C10L C11L N6L 0.2(19) .
C9L C10L C11L C13L -179.7(11) .
N1 Co1 N12L C13L 178.4(6) .
N9 Co1 N12L C13L 85.2(6) .
N6L Co1 N12L C13L -1.5(6) .
O1M Co1 N12L C13L -89.9(6) .
N1L Co1 N12L C13L -4.6(9) .
N1 Co1 N12L C16L 1.9(8) .
N9 Co1 N12L C16L -91.4(8) .
N6L Co1 N12L C16L -178.1(8) .
O1M Co1 N12L C16L 93.5(8) .
N1L Co1 N12L C16L 178.8(7) .
C16L N12L C13L O14L -3.3(10) .
Co1 N12L C13L O14L 179.0(6) .
C16L N12L C13L C11L 178.0(7) .
Co1 N12L C13L C11L 0.3(10) .
N6L C11L C13L N12L 1.9(12) .
C10L C11L C13L N12L -178.1(11) .
N6L C11L C13L O14L -176.8(7) .
C10L C11L C13L O14L 3.2(16) .
N12L C13L O14L C15L 7.7(11) .
C11L C13L O14L C15L -173.6(7) .
C13L O14L C15L C16L -8.0(8) .
C13L N12L C16L C15L -2.5(9) .
Co1 N12L C16L C15L 174.2(6) .
C13L N12L C16L C20L 123.5(7) .
Co1 N12L C16L C20L -59.8(10) .
O14L C15L C16L N12L 6.5(8) .
O14L C15L C16L C20L -116.0(8) .
N1L C2L C17L C19L 178.1(7) .
C3L C2L C17L C19L -62.8(10) .
N1L C2L C17L C18L -58.4(10) .
C3L C2L C17L C18L 60.7(10) .
N12L C16L C20L C21L 177.7(7) .
C15L C16L C20L C21L -62.9(10) .
N12L C16L C20L C22L -59.6(9) .
C15L C16L C20L C22L 59.8(10) .
N2 Co2 N23L C27L 177.1(5) .
N10 Co2 N23L C27L -93.2(5) .
O2M Co2 N23L C27L 85.3(5) .
N28L Co2 N23L C27L -2.2(5) .
N34L Co2 N23L C27L -10.3(8) .
N2 Co2 N23L C24L -9.4(8) .
N10 Co2 N23L C24L 80.3(8) .
O2M Co2 N23L C24L -101.2(8) .
N28L Co2 N23L C24L 171.3(8) .
N34L Co2 N23L C24L 163.2(7) .
C27L N23L C24L C39L 117.0(7) .
Co2 N23L C24L C39L -56.7(10) .
C27L N23L C24L C25L -8.0(8) .
Co2 N23L C24L C25L 178.3(6) .
N23L C24L C25L O26L 10.2(8) .
C39L C24L C25L O26L -112.1(7) .
C24L C25L O26L C27L -9.0(8) .
C24L N23L C27L O26L 2.5(9) .
Co2 N23L C27L O26L 178.2(5) .
C24L N23L C27L C29L -173.9(7) .
Co2 N23L C27L C29L 1.8(8) .
C25L O26L C27L N23L 4.4(9) .
C25L O26L C27L C29L -179.2(7) .
N10 Co2 N28L C29L 93.7(6) .
O2M Co2 N28L C29L -90.5(6) .
N23L Co2 N28L C29L 2.6(5) .
N34L Co2 N28L C29L 178.4(6) .
N10 Co2 N28L C33L -83.0(6) .
O2M Co2 N28L C33L 92.8(6) .
N23L Co2 N28L C33L -174.2(6) .
N34L Co2 N28L C33L 1.7(6) .
C33L N28L C29L C30L -1.7(11) .
Co2 N28L C29L C30L -178.4(6) .
C33L N28L C29L C27L 174.4(7) .
Co2 N28L C29L C27L -2.4(8) .
N23L C27L C29L N28L 0.3(10) .
O26L C27L C29L N28L -176.1(6) .
N23L C27L C29L C30L 176.3(7) .
O26L C27L C29L C30L -0.1(11) .
N28L C29L C30L C31L 1.2(11) .
C27L C29L C30L C31L -174.4(7) .
C29L C30L C31L C32L 0.5(12) .
C30L C31L C32L C33L -1.8(12) .
C29L N28L C33L C32L 0.3(11) .
Co2 N28L C33L C32L 177.0(6) .
C29L N28L C33L C35L -176.4(7) .
Co2 N28L C33L C35L 0.3(9) .
C31L C32L C33L N28L 1.4(12) .
C31L C32L C33L C35L 177.6(8) .
N2 Co2 N34L C35L 176.8(5) .
N10 Co2 N34L C35L 89.1(6) .
O2M Co2 N34L C35L -91.5(6) .
N28L Co2 N34L C35L -3.5(5) .
N23L Co2 N34L C35L 4.6(8) .
N2 Co2 N34L C38L 2.5(9) .
N10 Co2 N34L C38L -85.2(9) .
O2M Co2 N34L C38L 94.2(9) .
N28L Co2 N34L C38L -177.8(9) .
N23L Co2 N34L C38L -169.7(7) .
C38L N34L C35L O36L 1.5(10) .
Co2 N34L C35L O36L -174.8(5) .
C38L N34L C35L C33L -178.5(7) .
Co2 N34L C35L C33L 5.2(9) .
N28L C33L C35L N34L -3.8(11) .
C32L C33L C35L N34L 179.7(8) .
N28L C33L C35L O36L 176.2(7) .
C32L C33L C35L O36L -0.3(12) .
N34L C35L O36L C37L 8.1(10) .
C33L C35L O36L C37L -171.9(7) .
C35L O36L C37L C38L -13.4(9) .
C35L N34L C38L C37L -10.1(9) .
Co2 N34L C38L C37L 164.4(7) .
C35L N34L C38L C42L 112.9(7) .
Co2 N34L C38L C42L -72.5(11) .
O36L C37L C38L N34L 14.3(9) .
O36L C37L C38L C42L -106.2(8) .
N23L C24L C39L C41L 173.7(6) .
C25L C24L C39L C41L -68.2(8) .
N23L C24L C39L C40L -61.8(9) .
C25L C24L C39L C40L 56.3(9) .
N34L C38L C42L C44L 68.5(10) .
C37L C38L C42L C44L -174.2(9) .
N34L C38L C42L C43L -55.3(10) .
C37L C38L C42L C43L 62.0(10) .
O3M Co3 N45L C49L -179.9(5) .
N11 Co3 N45L C49L -91.7(5) 3_455
N3 Co3 N45L C49L 89.3(5) .
N51L Co3 N45L C49L -3.9(5) .
N56L Co3 N45L C49L -3.0(8) .
O3M Co3 N45L C46L -1.2(8) .
N11 Co3 N45L C46L 87.0(7) 3_455
N3 Co3 N45L C46L -92.1(7) .
N51L Co3 N45L C46L 174.8(8) .
N56L Co3 N45L C46L 175.6(7) .
C49L N45L C46L C47L -10.3(9) .
Co3 N45L C46L C47L 171.0(6) .
C49L N45L C46L C61L 113.7(8) .
Co3 N45L C46L C61L -65.1(10) .
N45L C46L C47L O48L 12.6(9) .
C61L C46L C47L O48L -104.5(9) .
C46L C47L O48L C49L -10.6(9) .
C46L N45L C49L O48L 4.4(9) .
Co3 N45L C49L O48L -176.5(5) .
C46L N45L C49L C51L -176.2(7) .
Co3 N45L C49L C51L 2.9(8) .
C47L O48L C49L N45L 4.2(9) .
C47L O48L C49L C51L -175.2(7) .
N11 Co3 N51L C55L -85.6(5) 3_455
N3 Co3 N51L C55L 96.4(5) .
N45L Co3 N51L C55L -178.7(6) .
N56L Co3 N51L C55L 1.7(5) .
N11 Co3 N51L C51L 97.9(6) 3_455
N3 Co3 N51L C51L -80.1(6) .
N45L Co3 N51L C51L 4.8(5) .
N56L Co3 N51L C51L -174.8(6) .
C55L N51L C51L C52L 0.5(11) .
Co3 N51L C51L C52L 177.0(6) .
C55L N51L C51L C49L 178.8(6) .
Co3 N51L C51L C49L -4.7(8) .
N45L C49L C51L N51L 1.0(9) .
O48L C49L C51L N51L -179.6(6) .
N45L C49L C51L C52L 179.2(8) .
O48L C49L C51L C52L -1.4(11) .
N51L C51L C52L C53L 0.3(12) .
C49L C51L C52L C53L -177.6(7) .
C51L C52L C53L C54L 0.8(12) .
C52L C53L C54L C55L -2.6(12) .
C51L N51L C55L C54L -2.5(11) .
Co3 N51L C55L C54L -179.1(5) .
C51L N51L C55L C57L 175.5(6) .
Co3 N51L C55L C57L -1.1(8) .
C53L C54L C55L N51L 3.6(11) .
C53L C54L C55L C57L -174.2(7) .
N11 Co3 N56L C57L 87.1(5) 3_455
N3 Co3 N56L C57L -92.7(5) .
N51L Co3 N56L C57L -2.2(5) .
N45L Co3 N56L C57L -3.0(8) .
N11 Co3 N56L C60L -89.1(8) 3_455
N3 Co3 N56L C60L 91.1(8) .
N51L Co3 N56L C60L -178.4(8) .
N45L Co3 N56L C60L -179.2(7) .
C60L N56L C57L O58L -2.2(9) .
Co3 N56L C57L O58L -179.6(5) .
C60L N56L C57L C55L 180.0(6) .
Co3 N56L C57L C55L 2.5(9) .
N51L C55L C57L N56L -1.1(10) .
C54L C55L C57L N56L 176.8(7) .
N51L C55L C57L O58L -179.0(6) .
C54L C55L C57L O58L -1.0(11) .
N56L C57L O58L C59L 1.9(9) .
C55L C57L O58L C59L 179.8(7) .
C57L O58L C59L C60L -0.7(8) .
C57L N56L C60L C59L 1.4(9) .
Co3 N56L C60L C59L 177.8(6) .
C57L N56L C60L C64L 124.6(8) .
Co3 N56L C60L C64L -59.0(12) .
O58L C59L C60L N56L -0.4(8) .
O58L C59L C60L C64L -122.7(8) .
N45L C46L C61L C62L -61.3(10) .
C47L C46L C61L C62L 52.1(11) .
N45L C46L C61L C63L 173.3(8) .
C47L C46L C61L C63L -73.3(11) .
N56L C60L C64L C66A 72.9(13) .
C59L C60L C64L C66A -170.4(11) .
N56L C60L C64L C66B 171.2(11) .
C59L C60L C64L C66B -72.0(14) .
N56L C60L C64L C65L -56.1(12) .
C59L C60L C64L C65L 60.7(11) .
N1 Co1 O1M C1M -18.6(9) .
N6L Co1 O1M C1M 161.1(9) .
N1L Co1 O1M C1M 85.7(9) .
N12L Co1 O1M C1M -124.1(9) .
N2 Co2 O2M C2M -20.6(7) .
N28L Co2 O2M C2M 154.5(7) .
N23L Co2 O2M C2M 78.9(7) .
N34L Co2 O2M C2M -130.9(7) .
N11 Co3 O3M C3M -161.2(7) 3_455
N3 Co3 O3M C3M 16.7(7) .
N45L Co3 O3M C3M -69.2(7) .
N56L Co3 O3M C3M 112.5(7) .
