#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/23/7202338.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_7202338
loop_
_publ_author_name
'Yao, Qing-Xia'
'Ju, Zhan-Feng'
'Li, Wei'
'Wu, Wei'
'Zheng, Shou-Tian'
'Zhang, Jie'
_publ_section_title
;
 Unprecedented 3D polycatenation based on ribbons of rings found in two
 metallosupramolecular polymers whose open frameworks show reversible
 collapse upon de- and rehydration
;
_journal_issue                   10
_journal_name_full               CrystEngComm
_journal_page_first              1299
_journal_paper_doi               10.1039/b810523p
_journal_volume                  10
_journal_year                    2008
_chemical_formula_moiety         'C72 H90 Cl4 Co2 N8 O25'
_chemical_formula_sum            'C36 H45 Cl2 Co N4 O12.5'
_chemical_formula_weight         1727.22
_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                 114.532(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   29.612(2)
_cell_length_b                   16.8947(7)
_cell_length_c                   19.6973(15)
_cell_measurement_reflns_used    6991
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4835
_cell_measurement_theta_min      2.0063
_cell_volume                     8964.7(10)
_computing_cell_refinement       'CrystalClear(Rigaku Corp.,2000)'
_computing_data_collection       'CrystalClear(Rigaku Corp.,2000)'
_computing_data_reduction        'CrystalClear(Rigaku Corp.,2000)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0211
_diffrn_reflns_av_sigmaI/netI    0.0287
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            32914
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.01
_exptl_absorpt_coefficient_mu    0.561
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9326
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(R.H. Blessing, 1995&1997)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.254
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3464
_exptl_crystal_size_max          0.4000
_exptl_crystal_size_mid          0.3500
_exptl_crystal_size_min          0.2800
_refine_diff_density_max         1.568
_refine_diff_density_min         -0.710
_refine_diff_density_rms         0.104
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.48(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     966
_refine_ls_number_reflns         17938
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.1039
_refine_ls_R_factor_gt           0.0885
_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)+(0.1950P)²+2.9043P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2488
_refine_ls_wR_factor_ref         0.2731
_reflns_number_gt                14090
_reflns_number_total             17938
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b810523p.txt
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_Hall     C_2y
_cod_original_sg_symbol_H-M      C2
_cod_database_code               7202338
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 0.87532(2) 0.57350(5) 0.12289(3) 0.04695(18) Uani 1 1 d . . .
Co2 Co 0.62315(2) 0.57105(5) 0.37439(3) 0.04671(18) Uani 1 1 d . . .
Cl1 Cl 0.80740(13) 1.14436(18) 0.36027(18) 0.1314(9) Uani 1 1 d . . .
Cl2 Cl 0.7786(3) 0.8528(6) 0.6061(4) 0.266(3) Uiso 1 1 d . . .
Cl3 Cl 0.2064(3) 0.0475(5) 0.1697(4) 0.257(3) Uiso 1 1 d . . .
Cl4 Cl 1.0672(6) 0.4948(6) 0.6213(6) 0.377(7) Uani 1 1 d . . .
O1 O 1.22313(15) 0.0842(4) 0.0473(3) 0.0914(16) Uani 1 1 d . . .
O2 O 1.24116(16) 0.1808(4) -0.0138(4) 0.111(2) Uani 1 1 d . . .
O3 O 0.52972(17) 1.0717(6) 0.1908(4) 0.114(2) Uani 1 1 d . . .
O4 O 0.51041(18) 0.9792(4) 0.2510(5) 0.118(2) Uani 1 1 d . . .
O5 O 1.10780(19) 0.8673(3) 0.4808(3) 0.0763(12) Uani 1 1 d . . .
O6 O 1.08156(16) 0.9687(2) 0.5275(3) 0.0672(11) Uani 1 1 d . . .
O7 O 0.16998(18) 0.1725(3) 0.2243(3) 0.0781(13) Uani 1 1 d . . .
O8 O 0.14278(19) 0.2677(3) 0.2724(3) 0.0750(12) Uani 1 1 d . . .
O1W O 0.91486(14) 0.4996(3) 0.2116(2) 0.0701(10) Uani 1 1 d . . .
O2W O 0.93955(12) 0.6374(3) 0.1415(2) 0.0674(10) Uani 1 1 d . . .
O3W O 0.83642(13) 0.6468(3) 0.0325(2) 0.0645(9) Uani 1 1 d . . .
O4W O 0.81027(13) 0.5089(3) 0.1004(2) 0.0642(9) Uani 1 1 d . . .
O5W O 0.62320(15) 0.5634(3) 0.2681(2) 0.0716(11) Uani 1 1 d . . .
O6W O 0.60524(14) 0.6894(2) 0.3521(2) 0.0650(10) Uani 1 1 d . . .
O7W O 0.62259(14) 0.5794(3) 0.4793(2) 0.0658(9) Uani 1 1 d . . .
O8W O 0.63962(16) 0.4511(3) 0.3957(3) 0.0715(10) Uani 1 1 d . . .
O9W O 0.9473(6) 0.8051(4) 0.1218(11) 0.280(10) Uani 1 1 d . . .
O10W O 0.1717(5) 0.6510(4) 0.1248(6) 0.186(5) Uani 1 1 d . . .
O11W O 0.2601(5) 0.3353(6) -0.0357(6) 0.187(4) Uani 1 1 d . . .
O12W O 1.0000 1.0625(4) 0.5000 0.0837(17) Uiso 1 2 d S . .
O13W O 0.5745(8) 0.7819(6) 0.4392(11) 0.268(9) Uani 1 1 d . . .
O14W O 0.9530(4) 0.0054(7) -0.1110(6) 0.172(3) Uiso 1 1 d . . .
O15W O 1.0087(6) 0.3337(10) -0.3087(9) 0.229(6) Uiso 1 1 d . . .
O16W O 0.8184(5) 0.3767(9) 0.1942(8) 0.211(5) Uiso 1 1 d . . .
O17W O 0.5620(5) 1.1640(8) 0.1049(8) 0.208(5) Uiso 1 1 d . . .
O18W O 1.0000 1.214(2) 0.5000 0.332(15) Uiso 1 2 d S . .
N1 N 0.89587(14) 0.4938(3) 0.0530(2) 0.0529(9) Uani 1 1 d . . .
N2 N 0.97702(14) 0.2348(3) -0.1519(3) 0.0619(13) Uani 1 1 d . . .
N3 N 0.85476(14) 0.6508(3) 0.1923(2) 0.0503(9) Uani 1 1 d . . .
N4 N 0.77081(14) 0.9107(3) 0.3946(2) 0.0551(11) Uani 1 1 d . . .
N5 N 0.70106(13) 0.6013(3) 0.4180(2) 0.0531(9) Uani 1 1 d . . .
N6 N 0.95751(14) 0.6581(3) 0.6271(2) 0.0555(11) Uani 1 1 d . . .
N7 N 0.54511(14) 0.5408(3) 0.3319(2) 0.0559(10) Uani 1 1 d . . .
N8 N 0.28646(14) 0.4962(3) 0.1276(2) 0.0573(11) Uani 1 1 d . . .
C1 C 0.88918(19) 0.4142(3) 0.0543(3) 0.0557(11) Uani 1 1 d . . .
H1 H 0.8740 0.3939 0.0847 0.067 Uiso 1 1 calc R . .
C2 C 0.90334(19) 0.3626(3) 0.0140(3) 0.0522(11) Uani 1 1 d . . .
H2 H 0.8988 0.3074 0.0178 0.063 Uiso 1 1 calc R . .
C3 C 0.93742(19) 0.2548(4) -0.0710(3) 0.0596(13) Uani 1 1 d . . .
H3 H 0.9223 0.2335 -0.0409 0.071 Uiso 1 1 calc R . .
C4 C 0.9559(2) 0.2045(4) -0.1091(4) 0.0682(16) Uani 1 1 d . . .
H4 H 0.9537 0.1488 -0.1049 0.082 Uiso 1 1 calc R . .
C5 C 0.9799(2) 0.3128(5) -0.1610(4) 0.0733(17) Uani 1 1 d . . .
H5 H 0.9941 0.3324 -0.1929 0.088 Uiso 1 1 calc R . .
C6 C 0.9617(2) 0.3655(4) -0.1232(3) 0.0587(12) Uani 1 1 d . . .
H6 H 0.9636 0.4210 -0.1295 0.070 Uiso 1 1 calc R . .
C7 C 0.9306(2) 0.4724(3) -0.0327(3) 0.0545(12) Uani 1 1 d . . .
H7 H 0.9453 0.4949 -0.0630 0.065 Uiso 1 1 calc R . .
C8 C 0.9163(2) 0.5199(3) 0.0093(3) 0.0620(13) Uani 1 1 d . . .
H8 H 0.9212 0.5753 0.0075 0.074 Uiso 1 1 calc R . .
C9 C 0.92434(15) 0.3898(3) -0.0326(2) 0.0448(10) Uani 1 1 d . . .
C10 C 0.94103(15) 0.3368(3) -0.0768(2) 0.0441(10) Uani 1 1 d . . .
C11 C 1.0010(2) 0.1810(5) -0.1879(4) 0.078(2) Uani 1 1 d . . .
H11 H 0.9970 0.2033 -0.2366 0.093 Uiso 1 1 calc R . .
H12 H 0.9848 0.1284 -0.1968 0.093 Uiso 1 1 calc R . .
C12 C 1.05567(19) 0.1727(4) -0.1373(4) 0.0694(18) Uani 1 1 d . . .
C13 C 1.0706(2) 0.1209(4) -0.0770(4) 0.0729(17) Uani 1 1 d . . .
H13 H 1.0469 0.0917 -0.0666 0.088 Uiso 1 1 calc R . .
C14 C 1.1217(2) 0.1126(5) -0.0318(4) 0.0783(19) Uani 1 1 d . . .
H14 H 1.1319 0.0782 0.0100 0.094 Uiso 1 1 calc R . .
C15 C 1.15643(19) 0.1513(4) -0.0455(4) 0.0672(15) Uani 1 1 d . . .
C16 C 1.1408(2) 0.2046(4) -0.1082(4) 0.0705(16) Uani 1 1 d . . .
H16 H 1.1646 0.2332 -0.1192 0.085 Uiso 1 1 calc R . .
C17 C 1.0910(2) 0.2135(4) -0.1519(4) 0.0728(17) Uani 1 1 d . . .
H17 H 1.0806 0.2487 -0.1932 0.087 Uiso 1 1 calc R . .
C18 C 1.2112(2) 0.1368(5) 0.0003(4) 0.0709(18) Uani 1 1 d . . .
C19 C 0.8358(2) 0.6235(3) 0.2380(3) 0.0640(14) Uani 1 1 d . . .
H19 H 0.8334 0.5679 0.2425 0.077 Uiso 1 1 calc R . .
C20 C 0.8191(3) 0.6736(4) 0.2802(3) 0.0668(16) Uani 1 1 d . . .
H20 H 0.8045 0.6517 0.3108 0.080 Uiso 1 1 calc R . .
C21 C 0.7792(2) 0.7802(3) 0.3584(3) 0.0534(11) Uani 1 1 d . . .
H21 H 0.7729 0.7252 0.3592 0.064 Uiso 1 1 calc R . .
C22 C 0.7618(2) 0.8320(3) 0.3956(3) 0.0571(12) Uani 1 1 d . . .
H22 H 0.7435 0.8129 0.4220 0.069 Uiso 1 1 calc R . .
C23 C 0.79784(19) 0.9374(3) 0.3604(3) 0.0566(13) Uani 1 1 d . . .
H23 H 0.8050 0.9924 0.3621 0.068 Uiso 1 1 calc R . .
C24 C 0.81574(19) 0.8874(3) 0.3226(3) 0.0533(11) Uani 1 1 d . . .
H24 H 0.8350 0.9081 0.2983 0.064 Uiso 1 1 calc R . .
C25 C 0.8460(2) 0.7801(4) 0.2319(3) 0.0565(12) Uani 1 1 d . . .
H25 H 0.8517 0.8352 0.2302 0.068 Uiso 1 1 calc R . .
C26 C 0.8593(2) 0.7285(4) 0.1907(3) 0.0623(13) Uani 1 1 d . . .
H26 H 0.8729 0.7496 0.1585 0.075 Uiso 1 1 calc R . .
C27 C 0.82382(14) 0.7512(3) 0.2767(2) 0.0416(9) Uani 1 1 d . . .
C28 C 0.80611(15) 0.8075(3) 0.3196(2) 0.0425(9) Uani 1 1 d . . .
C29 C 0.74972(19) 0.9676(4) 0.4322(3) 0.0630(15) Uani 1 1 d . . .
H30 H 0.7681 1.0183 0.4417 0.076 Uiso 1 1 calc R . .
H29 H 0.7531 0.9457 0.4807 0.076 Uiso 1 1 calc R . .
C30 C 0.69442(19) 0.9817(4) 0.3814(3) 0.0596(14) Uani 1 1 d . . .
C31 C 0.6589(2) 0.9356(4) 0.3879(3) 0.0651(14) Uani 1 1 d . . .
H31 H 0.6684 0.8954 0.4250 0.078 Uiso 1 1 calc R . .
C32 C 0.6091(2) 0.9456(4) 0.3418(4) 0.0679(14) Uani 1 1 d . . .
H32 H 0.5845 0.9119 0.3454 0.082 Uiso 1 1 calc R . .
C33 C 0.59644(18) 1.0059(4) 0.2908(3) 0.0611(14) Uani 1 1 d . . .
C34 C 0.6314(2) 1.0525(4) 0.2836(3) 0.0668(15) Uani 1 1 d . . .
H34 H 0.6216 1.0926 0.2464 0.080 Uiso 1 1 calc R . .
C35 C 0.68156(19) 1.0427(4) 0.3298(3) 0.0622(14) Uani 1 1 d . . .
H35 H 0.7060 1.0766 0.3261 0.075 Uiso 1 1 calc R . .
C36 C 0.5405(2) 1.0198(5) 0.2417(4) 0.0753(18) Uani 1 1 d . . .
C37 C 0.73388(17) 0.5625(3) 0.4012(3) 0.0550(11) Uani 1 1 d . . .
H37 H 0.7219 0.5263 0.3605 0.066 Uiso 1 1 calc R . .
C38 C 0.78465(16) 0.5718(4) 0.4396(3) 0.0506(10) Uani 1 1 d . . .
H38 H 0.8067 0.5408 0.4267 0.061 Uiso 1 1 calc R . .
C39 C 0.89236(17) 0.5856(4) 0.5339(3) 0.0617(13) Uani 1 1 d . . .
H39 H 0.8820 0.5420 0.5004 0.074 Uiso 1 1 calc R . .
C40 C 0.94252(18) 0.6002(3) 0.5779(3) 0.0612(14) Uani 1 1 d . . .
H40 H 0.9667 0.5672 0.5721 0.073 Uiso 1 1 calc R . .
C41 C 0.9253(2) 0.7090(4) 0.6367(4) 0.0691(16) Uani 1 1 d . . .
H41 H 0.9365 0.7513 0.6715 0.083 Uiso 1 1 calc R . .
C42 C 0.8748(2) 0.6964(4) 0.5930(4) 0.0696(15) Uani 1 1 d . . .
H42 H 0.8514 0.7302 0.5998 0.083 Uiso 1 1 calc R . .
C43 C 0.76916(17) 0.6691(3) 0.5124(3) 0.0553(12) Uani 1 1 d . . .
H43 H 0.7801 0.7073 0.5513 0.066 Uiso 1 1 calc R . .
C44 C 0.71912(16) 0.6563(3) 0.4715(3) 0.0541(11) Uani 1 1 d . . .
H44 H 0.6963 0.6881 0.4818 0.065 Uiso 1 1 calc R . .
C45 C 0.80306(16) 0.6262(3) 0.4966(3) 0.0473(10) Uani 1 1 d . . .
C46 C 0.85781(18) 0.6379(3) 0.5413(3) 0.0526(11) Uani 1 1 d . . .
C47 C 1.01237(17) 0.6722(4) 0.6718(3) 0.0640(15) Uani 1 1 d . . .
H47 H 1.0306 0.6216 0.6783 0.077 Uiso 1 1 calc R . .
H48 H 1.0182 0.6926 0.7218 0.077 Uiso 1 1 calc R . .
C48 C 1.03155(15) 0.7311(3) 0.6323(3) 0.0496(11) Uani 1 1 d . . .
C49 C 1.05437(17) 0.7040(3) 0.5881(3) 0.0507(11) Uani 1 1 d . . .
H49 H 1.0576 0.6487 0.5826 0.061 Uiso 1 1 calc R . .
C50 C 1.07250(17) 0.7564(3) 0.5519(3) 0.0486(10) Uani 1 1 d . . .
H50 H 1.0888 0.7375 0.5224 0.058 Uiso 1 1 calc R . .
C51 C 1.06663(15) 0.8390(3) 0.5589(2) 0.0422(9) Uani 1 1 d . . .
C52 C 1.04328(18) 0.8637(3) 0.6028(3) 0.0518(11) Uani 1 1 d . . .
H52 H 1.0386 0.9187 0.6078 0.062 Uiso 1 1 calc R . .
C53 C 1.02664(19) 0.8099(4) 0.6397(3) 0.0575(12) Uani 1 1 d . . .
H53 H 1.0114 0.8284 0.6707 0.069 Uiso 1 1 calc R . .
C54 C 1.08704(18) 0.8955(3) 0.5191(3) 0.0514(11) Uani 1 1 d . . .
C55 C 0.5257(2) 0.4843(3) 0.2790(4) 0.0644(13) Uani 1 1 d . . .
H55 H 0.5476 0.4503 0.2687 0.077 Uiso 1 1 calc R . .
C56 C 0.4761(2) 0.4747(4) 0.2404(4) 0.0645(14) Uani 1 1 d . . .
H56 H 0.4643 0.4348 0.2031 0.077 Uiso 1 1 calc R . .
C57 C 0.3685(2) 0.4672(4) 0.1470(4) 0.0673(15) Uani 1 1 d . . .
H57 H 0.3906 0.4400 0.1312 0.081 Uiso 1 1 calc R . .
C58 C 0.31799(19) 0.4584(4) 0.1062(3) 0.0624(14) Uani 1 1 d . . .
H58 H 0.3057 0.4256 0.0632 0.075 Uiso 1 1 calc R . .
C59 C 0.30350(19) 0.5424(5) 0.1878(4) 0.0742(17) Uani 1 1 d . . .
H59 H 0.2809 0.5684 0.2031 0.089 Uiso 1 1 calc R . .
C60 C 0.35416(18) 0.5526(4) 0.2282(3) 0.0650(14) Uani 1 1 d . . .
H60 H 0.3660 0.5871 0.2700 0.078 Uiso 1 1 calc R . .
C61 C 0.46230(17) 0.5765(4) 0.3097(3) 0.0548(11) Uani 1 1 d . . .
H61 H 0.4410 0.6086 0.3232 0.066 Uiso 1 1 calc R . .
C62 C 0.51324(18) 0.5854(4) 0.3464(3) 0.0594(13) Uani 1 1 d . . .
H62 H 0.5260 0.6252 0.3837 0.071 Uiso 1 1 calc R . .
C63 C 0.44235(16) 0.5214(3) 0.2537(3) 0.0524(11) Uani 1 1 d . . .
C64 C 0.38748(17) 0.5132(3) 0.2084(3) 0.0537(12) Uani 1 1 d . . .
C65 C 0.23226(18) 0.4823(4) 0.0862(3) 0.0671(16) Uani 1 1 d . . .
H65 H 0.2250 0.4652 0.0346 0.080 Uiso 1 1 calc R . .
H66 H 0.2141 0.5322 0.0834 0.080 Uiso 1 1 calc R . .
C66 C 0.21458(15) 0.4191(3) 0.1245(3) 0.0481(11) Uani 1 1 d . . .
C67 C 0.21925(17) 0.3400(4) 0.1119(3) 0.0578(14) Uani 1 1 d . . .
H67 H 0.2339 0.3252 0.0791 0.069 Uiso 1 1 calc R . .
C68 C 0.20322(18) 0.2821(3) 0.1456(3) 0.0482(10) Uani 1 1 d . . .
H68 H 0.2070 0.2278 0.1366 0.058 Uiso 1 1 calc R . .
C69 C 0.18123(15) 0.3042(3) 0.1936(2) 0.0434(9) Uani 1 1 d . . .
C70 C 0.17644(15) 0.3824(3) 0.2067(3) 0.0455(9) Uani 1 1 d . . .
H70 H 0.1619 0.3969 0.2397 0.055 Uiso 1 1 calc R . .
C71 C 0.19289(17) 0.4422(3) 0.1717(3) 0.0527(11) Uani 1 1 d . . .
H71 H 0.1892 0.4967 0.1804 0.063 Uiso 1 1 calc R . .
C72 C 0.16334(16) 0.2420(3) 0.2338(3) 0.0464(10) Uani 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
O1W Co1 O3W 178.76(17) . . ?
O1W Co1 O2W 90.51(17) . . ?
O3W Co1 O2W 89.03(17) . . ?
O1W Co1 O4W 90.71(18) . . ?
O3W Co1 O4W 89.72(16) . . ?
O2W Co1 O4W 178.08(17) . . ?
O1W Co1 N3 92.29(16) . . ?
O3W Co1 N3 88.88(16) . . ?
O2W Co1 N3 93.00(17) . . ?
O4W Co1 N3 88.44(15) . . ?
O1W Co1 N1 87.27(17) . . ?
O3W Co1 N1 91.56(16) . . ?
O2W Co1 N1 87.55(16) . . ?
O4W Co1 N1 91.03(16) . . ?
N3 Co1 N1 179.3(2) . . ?
O6W Co2 O7W 92.17(18) . . ?
O6W Co2 O8W 178.78(19) . . ?
O7W Co2 O8W 87.91(18) . . ?
O6W Co2 O5W 87.37(18) . . ?
O7W Co2 O5W 179.5(2) . . ?
O8W Co2 O5W 92.55(19) . . ?
O6W Co2 N5 89.62(16) . . ?
O7W Co2 N5 92.09(16) . . ?
O8W Co2 N5 91.59(17) . . ?
O5W Co2 N5 88.19(16) . . ?
O6W Co2 N7 90.44(16) . . ?
O7W Co2 N7 87.29(16) . . ?
O8W Co2 N7 88.35(18) . . ?
O5W Co2 N7 92.43(16) . . ?
N5 Co2 N7 179.38(18) . . ?
C8 N1 C1 117.0(4) . . ?
C8 N1 Co1 122.0(4) . . ?
C1 N1 Co1 121.0(3) . . ?
C5 N2 C4 122.2(5) . . ?
C5 N2 C11 117.6(6) . . ?
C4 N2 C11 120.0(6) . . ?
C26 N3 C19 115.9(4) . . ?
C26 N3 Co1 122.0(3) . . ?
C19 N3 Co1 122.1(3) . . ?
C23 N4 C22 120.4(4) . . ?
C23 N4 C29 119.8(5) . . ?
C22 N4 C29 119.8(5) . . ?
C37 N5 C44 116.5(4) . . ?
C37 N5 Co2 123.8(3) . . ?
C44 N5 Co2 119.2(3) . . ?
C40 N6 C41 122.1(4) . . ?
C40 N6 C47 119.8(5) . . ?
C41 N6 C47 117.9(5) . . ?
C62 N7 C55 117.0(4) . . ?
C62 N7 Co2 121.4(4) . . ?
C55 N7 Co2 120.6(4) . . ?
C59 N8 C58 120.3(4) . . ?
C59 N8 C65 120.4(5) . . ?
C58 N8 C65 119.2(5) . . ?
C2 C1 N1 122.7(5) . . ?
C2 C1 H1 118.7 . . ?
N1 C1 H1 118.7 . . ?
C1 C2 C9 120.6(5) . . ?
C1 C2 H2 119.7 . . ?
C9 C2 H2 119.7 . . ?
C4 C3 C10 120.0(6) . . ?
C4 C3 H3 120.0 . . ?
C10 C3 H3 120.0 . . ?
N2 C4 C3 119.8(6) . . ?
N2 C4 H4 120.1 . . ?
C3 C4 H4 120.1 . . ?
N2 C5 C6 119.6(6) . . ?
N2 C5 H5 120.2 . . ?
C6 C5 H5 120.2 . . ?
C10 C6 C5 120.0(6) . . ?
C10 C6 H6 120.0 . . ?
C5 C6 H6 120.0 . . ?
C8 C7 C9 121.0(5) . . ?
C8 C7 H7 119.5 . . ?
C9 C7 H7 119.5 . . ?
N1 C8 C7 123.5(5) . . ?
N1 C8 H8 118.2 . . ?
C7 C8 H8 118.2 . . ?
C2 C9 C7 115.2(5) . . ?
C2 C9 C10 123.0(5) . . ?
C7 C9 C10 121.7(4) . . ?
C6 C10 C3 118.2(5) . . ?
C6 C10 C9 121.9(5) . . ?
C3 C10 C9 119.9(5) . . ?
N2 C11 C12 109.3(4) . . ?
N2 C11 H11 109.8 . . ?
C12 C11 H11 109.8 . . ?
N2 C11 H12 109.8 . . ?
C12 C11 H12 109.8 . . ?
H11 C11 H12 108.3 . . ?
C17 C12 C13 119.5(5) . . ?
C17 C12 C11 120.8(7) . . ?
C13 C12 C11 119.7(7) . . ?
C12 C13 C14 118.7(7) . . ?
C12 C13 H13 120.6 . . ?
C14 C13 H13 120.6 . . ?
C15 C14 C13 122.5(8) . . ?
C15 C14 H14 118.7 . . ?
C13 C14 H14 118.7 . . ?
C14 C15 C16 118.6(6) . . ?
C14 C15 C18 121.6(7) . . ?
C16 C15 C18 119.7(6) . . ?
C17 C16 C15 119.0(7) . . ?
C17 C16 H16 120.5 . . ?
C15 C16 H16 120.5 . . ?
C16 C17 C12 121.7(7) . . ?
C16 C17 H17 119.2 . . ?
C12 C17 H17 119.2 . . ?
O1 C18 O2 125.5(5) . . ?
O1 C18 C15 117.9(7) . . ?
O2 C18 C15 116.6(7) . . ?
N3 C19 C20 122.9(5) . . ?
N3 C19 H19 118.6 . . ?
C20 C19 H19 118.6 . . ?
C27 C20 C19 119.5(5) . . ?
C27 C20 H20 120.3 . . ?
C19 C20 H20 120.3 . . ?
C22 C21 C28 120.6(5) . . ?
C22 C21 H21 119.7 . . ?
C28 C21 H21 119.7 . . ?
N4 C22 C21 119.8(5) . . ?
N4 C22 H22 120.1 . . ?
C21 C22 H22 120.1 . . ?
N4 C23 C24 121.3(5) . . ?
N4 C23 H23 119.3 . . ?
C24 C23 H23 119.3 . . ?
C23 C24 C28 120.6(5) . . ?
C23 C24 H24 119.7 . . ?
C28 C24 H24 119.7 . . ?
C26 C25 C27 119.0(5) . . ?
C26 C25 H25 120.5 . . ?
C27 C25 H25 120.5 . . ?
N3 C26 C25 124.5(5) . . ?
N3 C26 H26 117.7 . . ?
C25 C26 H26 117.7 . . ?
C20 C27 C25 118.0(4) . . ?
C20 C27 C28 121.9(4) . . ?
C25 C27 C28 120.1(5) . . ?
C24 C28 C21 117.2(4) . . ?
C24 C28 C27 122.1(4) . . ?
C21 C28 C27 120.8(4) . . ?
N4 C29 C30 109.0(4) . . ?
N4 C29 H30 109.9 . . ?
C30 C29 H30 109.9 . . ?
N4 C29 H29 109.9 . . ?
C30 C29 H29 109.9 . . ?
H30 C29 H29 108.3 . . ?
C31 C30 C35 120.6(5) . . ?
C31 C30 C29 120.3(6) . . ?
C35 C30 C29 119.1(6) . . ?
C30 C31 C32 121.6(6) . . ?
C30 C31 H31 119.2 . . ?
C32 C31 H31 119.2 . . ?
C33 C32 C31 117.7(6) . . ?
C33 C32 H32 121.1 . . ?
C31 C32 H32 121.1 . . ?
C34 C33 C32 121.4(5) . . ?
C34 C33 C36 120.9(6) . . ?
C32 C33 C36 117.7(6) . . ?
C33 C34 C35 121.1(6) . . ?
C33 C34 H34 119.5 . . ?
C35 C34 H34 119.5 . . ?
C30 C35 C34 117.5(6) . . ?
C30 C35 H35 121.2 . . ?
C34 C35 H35 121.2 . . ?
O4 C36 O3 124.0(7) . . ?
O4 C36 C33 119.2(7) . . ?
O3 C36 C33 116.7(6) . . ?
N5 C37 C38 123.4(5) . . ?
N5 C37 H37 118.3 . . ?
C38 C37 H37 118.3 . . ?
C45 C38 C37 119.7(5) . . ?
C45 C38 H38 120.2 . . ?
C37 C38 H38 120.2 . . ?
C40 C39 C46 117.3(6) . . ?
C40 C39 H39 121.4 . . ?
C46 C39 H39 121.4 . . ?
N6 C40 C39 122.3(5) . . ?
N6 C40 H40 118.9 . . ?
C39 C40 H40 118.9 . . ?
N6 C41 C42 116.9(6) . . ?
N6 C41 H41 121.5 . . ?
C42 C41 H41 121.5 . . ?
C46 C42 C41 122.9(6) . . ?
C46 C42 H42 118.6 . . ?
C41 C42 H42 118.6 . . ?
C45 C43 C44 119.6(5) . . ?
C45 C43 H43 120.2 . . ?
C44 C43 H43 120.2 . . ?
N5 C44 C43 123.4(5) . . ?
N5 C44 H44 118.3 . . ?
C43 C44 H44 118.3 . . ?
C43 C45 C38 117.2(4) . . ?
C43 C45 C46 120.7(5) . . ?
C38 C45 C46 122.1(5) . . ?
C42 C46 C39 118.4(5) . . ?
C42 C46 C45 120.6(5) . . ?
C39 C46 C45 120.8(5) . . ?
N6 C47 C48 110.3(4) . . ?
N6 C47 H47 109.6 . . ?
C48 C47 H47 109.6 . . ?
N6 C47 H48 109.6 . . ?
C48 C47 H48 109.6 . . ?
H47 C47 H48 108.1 . . ?
C53 C48 C49 119.7(4) . . ?
C53 C48 C47 120.9(5) . . ?
C49 C48 C47 119.5(5) . . ?
C50 C49 C48 120.7(5) . . ?
C50 C49 H49 119.7 . . ?
C48 C49 H49 119.7 . . ?
C49 C50 C51 119.4(5) . . ?
C49 C50 H50 120.3 . . ?
C51 C50 H50 120.3 . . ?
C52 C51 C50 118.3(4) . . ?
C52 C51 C54 123.2(5) . . ?
C50 C51 C54 118.5(4) . . ?
C53 C52 C51 120.9(5) . . ?
C53 C52 H52 119.5 . . ?
C51 C52 H52 119.5 . . ?
C48 C53 C52 121.1(5) . . ?
C48 C53 H53 119.5 . . ?
C52 C53 H53 119.5 . . ?
O5 C54 O6 125.0(5) . . ?
O5 C54 C51 118.5(5) . . ?
O6 C54 C51 116.6(4) . . ?
N7 C55 C56 122.2(6) . . ?
N7 C55 H55 118.9 . . ?
C56 C55 H55 118.9 . . ?
C55 C56 C63 121.7(6) . . ?
C55 C56 H56 119.1 . . ?
C63 C56 H56 119.1 . . ?
C64 C57 C58 122.0(6) . . ?
C64 C57 H57 119.0 . . ?
C58 C57 H57 119.0 . . ?
N8 C58 C57 119.7(6) . . ?
N8 C58 H58 120.1 . . ?
C57 C58 H58 120.1 . . ?
N8 C59 C60 120.3(6) . . ?
N8 C59 H59 119.9 . . ?
C60 C59 H59 119.9 . . ?
C64 C60 C59 120.7(6) . . ?
C64 C60 H60 119.7 . . ?
C59 C60 H60 119.7 . . ?
C63 C61 C62 120.3(5) . . ?
C63 C61 H61 119.8 . . ?
C62 C61 H61 119.8 . . ?
N7 C62 C61 122.9(5) . . ?
N7 C62 H62 118.6 . . ?
C61 C62 H62 118.6 . . ?
C61 C63 C56 115.8(4) . . ?
C61 C63 C64 122.5(5) . . ?
C56 C63 C64 121.7(5) . . ?
C57 C64 C60 116.9(5) . . ?
C57 C64 C63 122.1(5) . . ?
C60 C64 C63 121.0(5) . . ?
N8 C65 C66 110.7(4) . . ?
N8 C65 H65 109.5 . . ?
C66 C65 H65 109.5 . . ?
N8 C65 H66 109.5 . . ?
C66 C65 H66 109.5 . . ?
H65 C65 H66 108.1 . . ?
C67 C66 C71 120.2(4) . . ?
C67 C66 C65 120.6(5) . . ?
C71 C66 C65 119.1(5) . . ?
C68 C67 C66 121.6(5) . . ?
C68 C67 H67 119.2 . . ?
C66 C67 H67 119.2 . . ?
C67 C68 C69 119.1(5) . . ?
C67 C68 H68 120.4 . . ?
C69 C68 H68 120.4 . . ?
C70 C69 C68 119.9(4) . . ?
C70 C69 C72 118.6(4) . . ?
C68 C69 C72 121.4(4) . . ?
C69 C70 C71 121.0(5) . . ?
C69 C70 H70 119.5 . . ?
C71 C70 H70 119.5 . . ?
C66 C71 C70 118.2(5) . . ?
C66 C71 H71 120.9 . . ?
C70 C71 H71 120.9 . . ?
O7 C72 O8 125.9(5) . . ?
O7 C72 C69 117.9(4) . . ?
O8 C72 C69 116.2(5) . . ?
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 O1W 2.071(4) . ?
Co1 O3W 2.080(4) . ?
Co1 O2W 2.083(4) . ?
Co1 O4W 2.095(4) . ?
Co1 N3 2.153(4) . ?
Co1 N1 2.186(4) . ?
Co2 O6W 2.068(4) . ?
Co2 O7W 2.078(4) . ?
Co2 O8W 2.086(5) . ?
Co2 O5W 2.097(4) . ?
Co2 N5 2.162(4) . ?
Co2 N7 2.167(4) . ?
O1 C18 1.226(9) . ?
O2 C18 1.272(9) . ?
O3 C36 1.269(11) . ?
O4 C36 1.197(9) . ?
O5 C54 1.248(7) . ?
O6 C54 1.268(7) . ?
O7 C72 1.217(7) . ?
O8 C72 1.234(6) . ?
N1 C8 1.317(7) . ?
N1 C1 1.362(7) . ?
N2 C5 1.337(10) . ?
N2 C4 1.341(9) . ?
N2 C11 1.501(6) . ?
N3 C26 1.321(7) . ?
N3 C19 1.325(7) . ?
N4 C23 1.322(8) . ?
N4 C22 1.357(8) . ?
N4 C29 1.500(6) . ?
N5 C37 1.324(7) . ?
N5 C44 1.338(7) . ?
N6 C40 1.318(8) . ?
N6 C41 1.355(8) . ?
N6 C47 1.511(6) . ?
N7 C62 1.329(7) . ?
N7 C55 1.351(8) . ?
N8 C59 1.331(8) . ?
N8 C58 1.335(8) . ?
N8 C65 1.486(6) . ?
C1 C2 1.357(7) . ?
C1 H1 0.9500 . ?
C2 C9 1.385(7) . ?
C2 H2 0.9500 . ?
C3 C4 1.390(8) . ?
C3 C10 1.398(8) . ?
C3 H3 0.9500 . ?
C4 H4 0.9500 . ?
C5 C6 1.405(8) . ?
C5 H5 0.9500 . ?
C6 C10 1.381(7) . ?
C6 H6 0.9500 . ?
C7 C8 1.341(7) . ?
C7 C9 1.408(8) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 C10 1.470(6) . ?
C11 C12 1.515(7) . ?
C11 H11 0.9900 . ?
C11 H12 0.9900 . ?
C12 C17 1.380(10) . ?
C12 C13 1.391(10) . ?
C13 C14 1.408(8) . ?
C13 H13 0.9500 . ?
C14 C15 1.337(10) . ?
C14 H14 0.9500 . ?
C15 C16 1.441(10) . ?
C15 C18 1.514(7) . ?
C16 C17 1.372(9) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C19 C20 1.412(7) . ?
C19 H19 0.9500 . ?
C20 C27 1.323(8) . ?
C20 H20 0.9500 . ?
C21 C22 1.373(7) . ?
C21 C28 1.392(7) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 C24 1.369(7) . ?
C23 H23 0.9500 . ?
C24 C28 1.376(7) . ?
C24 H24 0.9500 . ?
C25 C26 1.357(8) . ?
C25 C27 1.388(7) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 C28 1.504(6) . ?
C29 C30 1.543(7) . ?
C29 H30 0.9900 . ?
C29 H29 0.9900 . ?
C30 C31 1.358(9) . ?
C30 C35 1.385(9) . ?
C31 C32 1.385(9) . ?
C31 H31 0.9500 . ?
C32 C33 1.370(9) . ?
C32 H32 0.9500 . ?
C33 C34 1.355(9) . ?
C33 C36 1.551(8) . ?
C34 C35 1.392(8) . ?
C34 H34 0.9500 . ?
C35 H35 0.9500 . ?
C37 C38 1.383(6) . ?
C37 H37 0.9500 . ?
C38 C45 1.376(8) . ?
C38 H38 0.9500 . ?
C39 C40 1.396(7) . ?
C39 C46 1.404(8) . ?
C39 H39 0.9500 . ?
C40 H40 0.9500 . ?
C41 C42 1.396(8) . ?
C41 H41 0.9500 . ?
C42 C46 1.358(9) . ?
C42 H42 0.9500 . ?
C43 C45 1.374(8) . ?
C43 C44 1.378(7) . ?
C43 H43 0.9500 . ?
C44 H44 0.9500 . ?
C45 C46 1.502(6) . ?
C47 C48 1.511(7) . ?
C47 H47 0.9900 . ?
C47 H48 0.9900 . ?
C48 C53 1.354(9) . ?
C48 C49 1.384(8) . ?
C49 C50 1.378(7) . ?
C49 H49 0.9500 . ?
C50 C51 1.421(7) . ?
C50 H50 0.9500 . ?
C51 C52 1.377(7) . ?
C51 C54 1.512(6) . ?
C52 C53 1.376(7) . ?
C52 H52 0.9500 . ?
C53 H53 0.9500 . ?
C55 C56 1.353(8) . ?
C55 H55 0.9500 . ?
C56 C63 1.382(8) . ?
C56 H56 0.9500 . ?
C57 C64 1.350(9) . ?
C57 C58 1.380(8) . ?
C57 H57 0.9500 . ?
C58 H58 0.9500 . ?
C59 C60 1.387(7) . ?
C59 H59 0.9500 . ?
C60 C64 1.373(8) . ?
C60 H60 0.9500 . ?
C61 C63 1.375(8) . ?
C61 C62 1.384(7) . ?
C61 H61 0.9500 . ?
C62 H62 0.9500 . ?
C63 C64 1.501(6) . ?
C65 C66 1.521(7) . ?
C65 H65 0.9900 . ?
C65 H66 0.9900 . ?
C66 C67 1.377(9) . ?
C66 C71 1.387(7) . ?
C67 C68 1.374(7) . ?
C67 H67 0.9500 . ?
C68 C69 1.403(6) . ?
C68 H68 0.9500 . ?
C69 C70 1.365(7) . ?
C69 C72 1.536(6) . ?
C70 C71 1.419(7) . ?
C70 H70 0.9500 . ?
C71 H71 0.9500 . ?
