#------------------------------------------------------------------------------
#$Date: 2016-03-23 15:27:59 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179329 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/26/4322698.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_4322698
loop_
_publ_author_name
'Todd E. Clement'
'Daniel J. Nurco'
'Kevin M. Smith'
_publ_section_title
;
 Synthesis and Characterization of a Series of Monometallo-, Bimetallo-,
 and Heterobimetallo-1,2-Ethene-Linked Cofacial Bisporphyrins
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1150
_journal_page_last               1160
_journal_paper_doi               10.1021/ic970774p
_journal_volume                  37
_journal_year                    1998
_chemical_compound_source        synthetic
_chemical_formula_moiety         'C74 H88 Co2 N8'
_chemical_formula_sum            'C74 H88 Co2 N8'
_chemical_formula_weight         1207.38
_chemical_name_systematic
; 
cis-1,2-Bis[Cobalt(II) 5-(2,3,7,8,12,13,17,18-octaethylporphyrinyl)]ethene
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 108.59(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.097(15)
_cell_length_b                   14.120(5)
_cell_length_c                   22.987(11)
_cell_measurement_reflns_used    50
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      17.44
_cell_measurement_theta_min      2.35
_cell_volume                     6490(6)
_computing_cell_refinement       'Siemens P3'
_computing_data_collection       'Siemens P3'
_computing_data_reduction        'Siemens XDISK'
_computing_molecular_graphics    'Siemens XP'
_computing_publication_material  'Siemens XCIF'
_computing_structure_refinement  'Siemens SHELXTL V. 5.03'
_computing_structure_solution    'Siemens SHELXTL V. 5.03'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens R3m/V'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0510
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            9177
_diffrn_reflns_theta_max         22.50
_diffrn_reflns_theta_min         1.72
_diffrn_standards_decay_%        6.0
_diffrn_standards_interval_count 198
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.560
_exptl_absorpt_correction_T_max  0.84
_exptl_absorpt_correction_T_min  0.79
_exptl_absorpt_correction_type   XABS2
_exptl_crystal_colour            'dark purple'
_exptl_crystal_density_diffrn    1.236
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             2568
_exptl_crystal_size_max          0.70
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.38
_refine_diff_density_max         0.507
_refine_diff_density_min         -0.294
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.037
_refine_ls_goodness_of_fit_obs   1.070
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     773
_refine_ls_number_reflns         8491
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_restrained_S_obs      1.070
_refine_ls_R_factor_all          0.0923
_refine_ls_R_factor_obs          0.0602
_refine_ls_shift/esd_max         0.025
_refine_ls_shift/esd_mean        0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0880P)²+5.2298P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1860
_refine_ls_wR_factor_obs         0.1577
_reflns_number_observed          5943
_reflns_number_total             9177
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic970774p_4.cif
_cod_data_source_block           60xb
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0880P)^2^+5.2298P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0880P)^2^+5.2298P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        6490.2(61)
_cod_database_code               4322698
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Co1 Co 0.38313(3) -0.00496(5) 0.51243(3) 0.0567(2) Uani 1 d . .
Co2 Co 0.12403(3) 0.01843(5) 0.49772(3) 0.0553(2) Uani 1 d . .
N1 N 0.2982(2) -0.0705(3) 0.4739(2) 0.0591(11) Uani 1 d . .
N2 N 0.4149(2) -0.1189(3) 0.5647(2) 0.0609(11) Uani 1 d . .
N3 N 0.4685(2) 0.0603(3) 0.5508(2) 0.0619(12) Uani 1 d . .
N4 N 0.3520(2) 0.1087(3) 0.4615(2) 0.0637(12) Uani 1 d . .
N5 N 0.0864(2) -0.1077(3) 0.5012(2) 0.0603(11) Uani 1 d . .
N6 N 0.1988(2) -0.0142(3) 0.5692(2) 0.0632(12) Uani 1 d . .
N7 N 0.1612(2) 0.1456(3) 0.4965(2) 0.0608(11) Uani 1 d . .
N8 N 0.0490(2) 0.0511(3) 0.4261(2) 0.0617(12) Uani 1 d . .
C1 C 0.2463(3) -0.0356(4) 0.4262(2) 0.0630(14) Uani 1 d . .
C2 C 0.1939(3) -0.1066(4) 0.4040(2) 0.0632(14) Uani 1 d . .
C2A C 0.1322(3) -0.0918(5) 0.3484(2) 0.081(2) Uani 1 d . .
H2A1 H 0.1141(3) -0.0293(5) 0.3509(2) 0.097 Uiso 1 calc R .
H2A2 H 0.0985(3) -0.1379(5) 0.3496(2) 0.097 Uiso 1 calc R .
C2B C 0.1457(3) -0.1009(5) 0.2876(3) 0.100(2) Uani 1 d . .
H2B1 H 0.1044(5) -0.0958(35) 0.2545(3) 0.149 Uiso 1 calc R .
H2B2 H 0.1659(23) -0.1613(15) 0.2857(10) 0.149 Uiso 1 calc R .
H2B3 H 0.1755(20) -0.0513(22) 0.2843(10) 0.149 Uiso 1 calc R .
C3 C 0.2143(3) -0.1841(4) 0.4387(2) 0.068(2) Uani 1 d . .
C3A C 0.1817(3) -0.2814(4) 0.4238(3) 0.081(2) Uani 1 d . .
H3A1 H 0.1789(3) -0.3104(4) 0.4611(3) 0.097 Uiso 1 calc R .
H3A2 H 0.1365(3) -0.2741(4) 0.3958(3) 0.097 Uiso 1 calc R .
C3B C 0.2208(4) -0.3458(5) 0.3948(4) 0.122(3) Uani 1 d . .
H3B1 H 0.1932(10) -0.3982(23) 0.3752(24) 0.183 Uiso 1 calc R .
H3B2 H 0.2598(16) -0.3692(33) 0.4260(5) 0.183 Uiso 1 calc R .
H3B3 H 0.2343(26) -0.3109(12) 0.3649(20) 0.183 Uiso 1 calc R .
C4 C 0.2782(3) -0.1608(3) 0.4848(2) 0.0574(13) Uani 1 d . .
C5 C 0.3141(3) -0.2161(4) 0.5357(2) 0.0615(14) Uani 1 d . .
C6 C 0.3793(3) -0.2000(4) 0.5712(2) 0.0604(14) Uani 1 d . .
C7 C 0.4225(3) -0.2604(4) 0.6187(2) 0.0675(15) Uani 1 d . .
C7A C 0.4091(3) -0.3594(4) 0.6394(3) 0.086(2) Uani 1 d . .
H7A1 H 0.3639(3) -0.3620(4) 0.6414(3) 0.103 Uiso 1 calc R .
H7A2 H 0.4397(3) -0.3715(4) 0.6802(3) 0.103 Uiso 1 calc R .
C7B C 0.4178(4) -0.4365(5) 0.5953(4) 0.115(3) Uani 1 d . .
H7B1 H 0.3874(20) -0.4249(23) 0.5549(7) 0.172 Uiso 1 calc R .
H7B2 H 0.4085(28) -0.4974(6) 0.6094(15) 0.172 Uiso 1 calc R .
H7B3 H 0.4629(8) -0.4354(27) 0.5942(20) 0.172 Uiso 1 calc R .
C8 C 0.4827(3) -0.2169(4) 0.6409(2) 0.070(2) Uani 1 d . .
C8A C 0.5424(3) -0.2459(5) 0.6933(3) 0.084(2) Uani 1 d . .
H8A1 H 0.5827(3) -0.2254(5) 0.6853(3) 0.100 Uiso 1 calc R .
H8A2 H 0.5437(3) -0.3144(5) 0.6965(3) 0.100 Uiso 1 calc R .
C8B C 0.5411(4) -0.2033(6) 0.7543(3) 0.126(3) Uani 1 d . .
H8B1 H 0.5805(16) -0.2222(37) 0.7866(6) 0.188 Uiso 1 calc R .
H8B2 H 0.5022(17) -0.2255(34) 0.7632(14) 0.188 Uiso 1 calc R .
H8B3 H 0.5397(31) -0.1354(6) 0.7512(10) 0.188 Uiso 1 calc R .
C9 C 0.4769(3) -0.1291(4) 0.6075(2) 0.0632(14) Uani 1 d . .
C10 C 0.5285(3) -0.0651(4) 0.6193(2) 0.068(2) Uani 1 d . .
H10 H 0.5692(3) -0.0836(4) 0.6471(2) 0.082 Uiso 1 calc R .
C11 C 0.5258(3) 0.0237(4) 0.5940(2) 0.0625(14) Uani 1 d . .
C12 C 0.5791(3) 0.0916(4) 0.6120(3) 0.069(2) Uani 1 d . .
C12A C 0.6448(3) 0.0747(5) 0.6607(3) 0.081(2) Uani 1 d . .
H12A H 0.6769(3) 0.1209(5) 0.6561(3) 0.097 Uiso 1 calc R .
H12B H 0.6611(3) 0.0124(5) 0.6547(3) 0.097 Uiso 1 calc R .
C12B C 0.6410(3) 0.0811(5) 0.7260(3) 0.094(2) Uani 1 d . .
H12C H 0.6849(5) 0.0729(34) 0.7550(3) 0.140 Uiso 1 calc R .
H12D H 0.6119(19) 0.0324(22) 0.7320(8) 0.140 Uiso 1 calc R .
H12E H 0.6238(23) 0.1420(14) 0.7320(8) 0.140 Uiso 1 calc R .
C13 C 0.5563(3) 0.1710(4) 0.5796(3) 0.072(2) Uani 1 d . .
C13A C 0.5900(3) 0.2655(5) 0.5832(3) 0.096(2) Uani 1 d . .
H13A H 0.6381(3) 0.2565(5) 0.5993(3) 0.115 Uiso 1 calc R .
H13B H 0.5796(3) 0.2913(5) 0.5421(3) 0.115 Uiso 1 calc R .
C13B C 0.5694(4) 0.3351(5) 0.6227(3) 0.121(3) Uani 1 d . .
H13C H 0.5940(22) 0.3930(15) 0.6247(22) 0.182 Uiso 1 calc R .
H13D H 0.5787(27) 0.3095(18) 0.6632(8) 0.182 Uiso 1 calc R .
H13E H 0.5224(7) 0.3477(32) 0.6055(15) 0.182 Uiso 1 calc R .
C14 C 0.4880(3) 0.1508(4) 0.5408(2) 0.0641(15) Uani 1 d . .
C15 C 0.4488(3) 0.2133(4) 0.4985(2) 0.074(2) Uani 1 d . .
H15 H 0.4664(3) 0.2728(4) 0.4953(2) 0.089 Uiso 1 calc R .
C16 C 0.3856(3) 0.1931(4) 0.4606(2) 0.0629(14) Uani 1 d . .
C17 C 0.3474(3) 0.2559(4) 0.4128(3) 0.078(2) Uani 1 d . .
C17A C 0.3720(4) 0.3519(4) 0.3995(3) 0.093(2) Uani 1 d . .
H17A H 0.3461(4) 0.3710(4) 0.3582(3) 0.112 Uiso 1 calc R .
H17B H 0.4183(4) 0.3461(4) 0.4009(3) 0.112 Uiso 1 calc R .
C17B C 0.3669(5) 0.4284(5) 0.4442(4) 0.143(3) Uani 1 d . .
H17C H 0.3937(29) 0.4818(21) 0.4408(24) 0.214 Uiso 1 calc R .
H17D H 0.3827(33) 0.4040(17) 0.4853(5) 0.214 Uiso 1 calc R .
H17E H 0.3211(7) 0.4479(35) 0.4347(20) 0.214 Uiso 1 calc R .
C18 C 0.2894(3) 0.2102(4) 0.3845(3) 0.070(2) Uani 1 d . .
C18A C 0.2331(3) 0.2394(5) 0.3280(3) 0.090(2) Uani 1 d . .
H18A H 0.2315(3) 0.3080(5) 0.3254(3) 0.108 Uiso 1 calc R .
H18B H 0.1910(3) 0.2178(5) 0.3319(3) 0.108 Uiso 1 calc R .
C18B C 0.2410(4) 0.1989(6) 0.2685(3) 0.115(3) Uani 1 d . .
H18C H 0.2043(16) 0.2198(34) 0.2340(4) 0.173 Uiso 1 calc R .
H18D H 0.2412(28) 0.1310(6) 0.2703(11) 0.173 Uiso 1 calc R .
H18E H 0.2823(14) 0.2208(32) 0.2641(14) 0.173 Uiso 1 calc R .
C19 C 0.2918(3) 0.1201(4) 0.4151(2) 0.0583(13) Uani 1 d . .
C20 C 0.2421(3) 0.0530(4) 0.4001(2) 0.0656(15) Uani 1 d . .
H20 H 0.2024(3) 0.0686(4) 0.3698(2) 0.079 Uiso 1 calc R .
C21 C 0.0221(3) -0.1366(4) 0.4689(2) 0.0578(13) Uani 1 d . .
C22 C 0.0124(3) -0.2342(4) 0.4817(2) 0.0617(14) Uani 1 d . .
C22A C -0.0521(3) -0.2881(4) 0.4544(3) 0.079(2) Uani 1 d . .
H22A H -0.0565(3) -0.3348(4) 0.4838(3) 0.094 Uiso 1 calc R .
H22B H -0.0894(3) -0.2445(4) 0.4466(3) 0.094 Uiso 1 calc R .
C22B C -0.0553(4) -0.3376(5) 0.3953(3) 0.105(2) Uani 1 d . .
H22C H -0.0987(9) -0.3657(31) 0.3778(12) 0.157 Uiso 1 calc R .
H22D H -0.0217(17) -0.3860(24) 0.4036(5) 0.157 Uiso 1 calc R .
H22E H -0.0477(25) -0.2924(8) 0.3671(9) 0.157 Uiso 1 calc R .
C23 C 0.0719(3) -0.2669(4) 0.5192(2) 0.0624(14) Uani 1 d . .
C23A C 0.0821(3) -0.3659(4) 0.5458(3) 0.078(2) Uani 1 d . .
H23A H 0.1222(3) -0.3928(4) 0.5405(3) 0.094 Uiso 1 calc R .
H23B H 0.0445(3) -0.4052(4) 0.5233(3) 0.094 Uiso 1 calc R .
C23B C 0.0885(4) -0.3676(5) 0.6138(3) 0.098(2) Uani 1 d . .
H23C H 0.0946(24) -0.4317(6) 0.6285(6) 0.147 Uiso 1 calc R .
H23D H 0.0487(11) -0.3420(32) 0.6193(4) 0.147 Uiso 1 calc R .
H23E H 0.1264(15) -0.3302(28) 0.6364(4) 0.147 Uiso 1 calc R .
C24 C 0.1186(3) -0.1872(4) 0.5318(2) 0.0602(14) Uani 1 d . .
C25 C 0.1850(3) -0.1869(4) 0.5688(2) 0.0625(14) Uani 1 d . .
C26 C 0.2188(3) -0.1034(4) 0.5931(2) 0.0593(14) Uani 1 d . .
C27 C 0.2760(3) -0.0959(4) 0.6484(2) 0.071(2) Uani 1 d . .
C27A C 0.3059(3) -0.1733(4) 0.6945(3) 0.082(2) Uani 1 d . .
H27A H 0.3087(3) -0.2314(4) 0.6729(3) 0.098 Uiso 1 calc R .
H27B H 0.3509(3) -0.1555(4) 0.7190(3) 0.098 Uiso 1 calc R .
C27B C 0.2644(4) -0.1905(5) 0.7361(3) 0.112(3) Uani 1 d . .
H27C H 0.2870(14) -0.2349(31) 0.7676(16) 0.168 Uiso 1 calc R .
H27D H 0.2216(11) -0.2157(37) 0.7126(6) 0.168 Uiso 1 calc R .
H27E H 0.2582(24) -0.1318(9) 0.7547(20) 0.168 Uiso 1 calc R .
C28 C 0.2926(3) -0.0031(4) 0.6574(3) 0.072(2) Uani 1 d . .
C28A C 0.3486(3) 0.0420(5) 0.7077(3) 0.086(2) Uani 1 d . .
H28A H 0.3542(3) 0.0086(5) 0.7459(3) 0.103 Uiso 1 calc R .
H28B H 0.3369(3) 0.1071(5) 0.7131(3) 0.103 Uiso 1 calc R .
C28B C 0.4144(3) 0.0402(6) 0.6936(4) 0.122(3) Uani 1 d . .
H28C H 0.4491(7) 0.0675(39) 0.7273(12) 0.183 Uiso 1 calc R .
H28D H 0.4098(10) 0.0761(35) 0.6570(16) 0.183 Uiso 1 calc R .
H28E H 0.4258(15) -0.0240(6) 0.6875(27) 0.183 Uiso 1 calc R .
C29 C 0.2467(3) 0.0474(4) 0.6063(2) 0.068(2) Uani 1 d . .
C30 C 0.2515(3) 0.1418(4) 0.5937(3) 0.072(2) Uani 1 d . .
H30 H 0.2828(3) 0.1777(4) 0.6232(3) 0.086 Uiso 1 calc R .
C31 C 0.2137(3) 0.1881(4) 0.5406(2) 0.0658(15) Uani 1 d . .
C32 C 0.2246(3) 0.2845(4) 0.5236(3) 0.072(2) Uani 1 d . .
C32A C 0.2774(3) 0.3492(5) 0.5636(3) 0.095(2) Uani 1 d . .
H32A H 0.3166(3) 0.3120(5) 0.5850(3) 0.114 Uiso 1 calc R .
H32B H 0.2904(3) 0.3945(5) 0.5378(3) 0.114 Uiso 1 calc R .
C32B C 0.2543(5) 0.4021(6) 0.6100(4) 0.142(3) Uani 1 d . .
H32C H 0.2910(10) 0.4375(39) 0.6366(20) 0.212 Uiso 1 calc R .
H32D H 0.2384(33) 0.3578(7) 0.6339(21) 0.212 Uiso 1 calc R .
H32E H 0.2188(24) 0.4446(36) 0.5892(4) 0.212 Uiso 1 calc R .
C33 C 0.1809(3) 0.2982(4) 0.4678(3) 0.069(2) Uani 1 d . .
C33A C 0.1697(3) 0.3876(4) 0.4297(3) 0.086(2) Uani 1 d . .
H33A H 0.2104(3) 0.4249(4) 0.4427(3) 0.103 Uiso 1 calc R .
H33B H 0.1619(3) 0.3701(4) 0.3872(3) 0.103 Uiso 1 calc R .
C33B C 0.1127(4) 0.4490(4) 0.4329(3) 0.110(3) Uani 1 d . .
H33C H 0.1110(17) 0.5053(18) 0.4091(20) 0.164 Uiso 1 calc R .
H33D H 0.1192(14) 0.4660(31) 0.4749(4) 0.164 Uiso 1 calc R .
H33E H 0.0714(5) 0.4149(15) 0.4169(23) 0.164 Uiso 1 calc R .
C34 C 0.1405(3) 0.2136(4) 0.4503(2) 0.0613(14) Uani 1 d . .
C35 C 0.0878(3) 0.2025(4) 0.3984(2) 0.069(2) Uani 1 d . .
H35 H 0.0815(3) 0.2487(4) 0.3682(2) 0.082 Uiso 1 calc R .
C36 C 0.0426(3) 0.1279(4) 0.3864(2) 0.0617(14) Uani 1 d . .
C37 C -0.0185(3) 0.1225(4) 0.3361(2) 0.072(2) Uani 1 d . .
C37A C -0.0382(3) 0.1903(5) 0.2827(3) 0.093(2) Uani 1 d . .
H37A H -0.0864(3) 0.1894(5) 0.2643(3) 0.111 Uiso 1 calc R .
H37B H -0.0252(3) 0.2539(5) 0.2977(3) 0.111 Uiso 1 calc R .
C37B C -0.0065(4) 0.1664(6) 0.2347(3) 0.133(3) Uani 1 d . .
H37C H -0.0227(26) 0.2091(31) 0.2006(14) 0.200 Uiso 1 calc R .
H37D H -0.0177(27) 0.1026(17) 0.2209(22) 0.200 Uiso 1 calc R .
H37E H 0.0412(5) 0.1724(46) 0.2518(9) 0.200 Uiso 1 calc R .
C38 C -0.0525(3) 0.0451(5) 0.3462(2) 0.070(2) Uani 1 d . .
C38A C -0.1183(3) 0.0056(5) 0.3067(3) 0.098(2) Uani 1 d . .
H38A H -0.1415(3) -0.0217(5) 0.3329(3) 0.118 Uiso 1 calc R .
H38B H -0.1455(3) 0.0571(5) 0.2839(3) 0.118 Uiso 1 calc R .
C38B C -0.1115(5) -0.0682(7) 0.2623(4) 0.155(4) Uani 1 d . .
H38C H -0.1551(5) -0.0860(40) 0.2359(23) 0.233 Uiso 1 calc R .
H38D H -0.0893(34) -0.1228(22) 0.2845(4) 0.233 Uiso 1 calc R .
H38E H -0.0859(33) -0.0432(19) 0.2380(24) 0.233 Uiso 1 calc R .
C39 C -0.0095(3) 0.0005(4) 0.4015(2) 0.0621(14) Uani 1 d . .
C40 C -0.0233(3) -0.0839(4) 0.4246(3) 0.070(2) Uani 1 d . .
H40 H -0.0666(3) -0.1073(4) 0.4089(3) 0.083 Uiso 1 calc R .
C41 C 0.2761(3) -0.2917(4) 0.5567(2) 0.070(2) Uani 1 d . .
H41A H 0.2907(3) -0.3538(4) 0.5563(2) 0.084 Uiso 1 calc R .
C42 C 0.2235(3) -0.2778(4) 0.5758(2) 0.0670(15) Uani 1 d . .
H42A H 0.2096(3) -0.3282(4) 0.5948(2) 0.080 Uiso 1 calc R .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Co1 N3 179.7(2) . . ?
N1 Co1 N4 91.9(2) . . ?
N3 Co1 N4 88.2(2) . . ?
N1 Co1 N2 88.6(2) . . ?
N3 Co1 N2 91.4(2) . . ?
N4 Co1 N2 179.4(2) . . ?
N6 Co2 N8 180.0(2) . . ?
N6 Co2 N5 88.9(2) . . ?
N8 Co2 N5 91.1(2) . . ?
N6 Co2 N7 90.5(2) . . ?
N8 Co2 N7 89.5(2) . . ?
N5 Co2 N7 178.3(2) . . ?
C1 N1 C4 105.3(4) . . ?
C1 N1 Co1 125.0(4) . . ?
C4 N1 Co1 129.6(3) . . ?
C9 N2 C6 105.0(4) . . ?
C9 N2 Co1 125.4(4) . . ?
C6 N2 Co1 129.4(4) . . ?
C14 N3 C11 103.0(4) . . ?
C14 N3 Co1 129.5(4) . . ?
C11 N3 Co1 127.4(4) . . ?
C19 N4 C16 103.6(4) . . ?
C19 N4 Co1 127.1(4) . . ?
C16 N4 Co1 129.2(4) . . ?
C21 N5 C24 105.8(4) . . ?
C21 N5 Co2 125.9(3) . . ?
C24 N5 Co2 128.1(4) . . ?
C26 N6 C29 104.7(4) . . ?
C26 N6 Co2 128.0(3) . . ?
C29 N6 Co2 127.2(4) . . ?
C31 N7 C34 104.1(4) . . ?
C31 N7 Co2 128.2(4) . . ?
C34 N7 Co2 127.7(4) . . ?
C39 N8 C36 104.3(4) . . ?
C39 N8 Co2 127.2(4) . . ?
C36 N8 Co2 128.5(4) . . ?
N1 C1 C20 126.8(5) . . ?
N1 C1 C2 110.9(5) . . ?
C20 C1 C2 122.4(5) . . ?
C3 C2 C1 106.7(5) . . ?
C3 C2 C2A 129.7(5) . . ?
C1 C2 C2A 123.4(5) . . ?
C2 C2A C2B 113.6(5) . . ?
C2 C3 C4 107.1(5) . . ?
C2 C3 C3A 124.3(5) . . ?
C4 C3 C3A 127.7(5) . . ?
C3B C3A C3 111.6(5) . . ?
N1 C4 C5 123.0(5) . . ?
N1 C4 C3 109.7(4) . . ?
C5 C4 C3 127.2(5) . . ?
C6 C5 C4 124.9(5) . . ?
C6 C5 C41 117.4(5) . . ?
C4 C5 C41 117.3(5) . . ?
C5 C6 N2 122.6(5) . . ?
C5 C6 C7 128.1(5) . . ?
N2 C6 C7 109.3(5) . . ?
C8 C7 C6 107.8(5) . . ?
C8 C7 C7A 122.6(5) . . ?
C6 C7 C7A 129.4(5) . . ?
C7 C7A C7B 111.7(5) . . ?
C7 C8 C9 106.1(5) . . ?
C7 C8 C8A 128.9(6) . . ?
C9 C8 C8A 124.8(5) . . ?
C8 C8A C8B 111.8(5) . . ?
C10 C9 N2 125.9(5) . . ?
C10 C9 C8 122.2(5) . . ?
N2 C9 C8 111.8(5) . . ?
C9 C10 C11 126.4(5) . . ?
C10 C11 N3 123.2(5) . . ?
C10 C11 C12 124.4(5) . . ?
N3 C11 C12 112.2(5) . . ?
C13 C12 C11 106.8(5) . . ?
C13 C12 C12A 128.9(6) . . ?
C11 C12 C12A 124.2(6) . . ?
C12 C12A C12B 113.4(5) . . ?
C12 C13 C14 106.5(5) . . ?
C12 C13 C13A 129.0(6) . . ?
C14 C13 C13A 124.4(6) . . ?
C13B C13A C13 113.1(6) . . ?
C15 C14 N3 124.5(5) . . ?
C15 C14 C13 124.0(5) . . ?
N3 C14 C13 111.5(5) . . ?
C16 C15 C14 124.0(5) . . ?
C15 C16 N4 124.5(5) . . ?
C15 C16 C17 123.3(6) . . ?
N4 C16 C17 112.1(5) . . ?
C18 C17 C16 105.8(5) . . ?
C18 C17 C17A 130.2(6) . . ?
C16 C17 C17A 124.0(6) . . ?
C17 C17A C17B 113.4(6) . . ?
C17 C18 C19 107.4(5) . . ?
C17 C18 C18A 128.7(6) . . ?
C19 C18 C18A 123.7(6) . . ?
C18 C18A C18B 112.6(5) . . ?
C20 C19 N4 123.6(5) . . ?
C20 C19 C18 125.4(5) . . ?
N4 C19 C18 111.0(5) . . ?
C19 C20 C1 125.4(5) . . ?
C40 C21 N5 124.8(5) . . ?
C40 C21 C22 124.1(5) . . ?
N5 C21 C22 110.6(5) . . ?
C23 C22 C21 107.0(5) . . ?
C23 C22 C22A 128.4(5) . . ?
C21 C22 C22A 124.5(5) . . ?
C22B C22A C22 112.6(5) . . ?
C22 C23 C24 107.1(5) . . ?
C22 C23 C23A 123.6(5) . . ?
C24 C23 C23A 129.1(5) . . ?
C23 C23A C23B 112.6(5) . . ?
N5 C24 C25 123.1(5) . . ?
N5 C24 C23 109.4(5) . . ?
C25 C24 C23 127.5(5) . . ?
C24 C25 C26 122.2(5) . . ?
C24 C25 C42 117.9(5) . . ?
C26 C25 C42 119.3(5) . . ?
N6 C26 C25 123.8(5) . . ?
N6 C26 C27 110.1(5) . . ?
C25 C26 C27 125.9(5) . . ?
C28 C27 C26 107.8(5) . . ?
C28 C27 C27A 124.2(5) . . ?
C26 C27 C27A 127.3(6) . . ?
C27B C27A C27 111.3(5) . . ?
C27 C28 C29 106.2(5) . . ?
C27 C28 C28A 128.8(5) . . ?
C29 C28 C28A 124.9(5) . . ?
C28 C28A C28B 112.1(5) . . ?
C30 C29 N6 124.2(5) . . ?
C30 C29 C28 125.0(5) . . ?
N6 C29 C28 110.8(5) . . ?
C29 C30 C31 125.5(5) . . ?
N7 C31 C30 122.9(5) . . ?
N7 C31 C32 111.6(5) . . ?
C30 C31 C32 125.5(5) . . ?
C33 C32 C31 105.9(5) . . ?
C33 C32 C32A 130.5(6) . . ?
C31 C32 C32A 123.5(5) . . ?
C32B C32A C32 113.0(6) . . ?
C32 C33 C34 108.3(5) . . ?
C32 C33 C33A 127.6(5) . . ?
C34 C33 C33A 124.0(5) . . ?
C33B C33A C33 115.6(5) . . ?
C35 C34 N7 124.0(5) . . ?
C35 C34 C33 125.8(5) . . ?
N7 C34 C33 110.1(5) . . ?
C34 C35 C36 125.5(5) . . ?
C35 C36 N8 122.9(5) . . ?
C35 C36 C37 125.7(5) . . ?
N8 C36 C37 111.2(5) . . ?
C38 C37 C36 106.8(5) . . ?
C38 C37 C37A 128.6(6) . . ?
C36 C37 C37A 124.6(6) . . ?
C37B C37A C37 112.6(6) . . ?
C37 C38 C39 106.3(5) . . ?
C37 C38 C38A 128.8(6) . . ?
C39 C38 C38A 124.7(6) . . ?
C38B C38A C38 113.6(6) . . ?
C40 C39 N8 124.2(5) . . ?
C40 C39 C38 124.5(6) . . ?
N8 C39 C38 111.2(5) . . ?
C39 C40 C21 125.0(6) . . ?
C42 C41 C5 126.0(5) . . ?
C41 C42 C25 124.7(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 N1 1.959(4) . ?
Co1 N3 1.964(4) . ?
Co1 N4 1.972(5) . ?
Co1 N2 1.992(4) . ?
Co2 N6 1.936(5) . ?
Co2 N8 1.941(4) . ?
Co2 N5 1.962(4) . ?
Co2 N7 1.963(4) . ?
N1 C1 1.370(6) . ?
N1 C4 1.391(6) . ?
N2 C9 1.371(6) . ?
N2 C6 1.404(6) . ?
N3 C14 1.385(7) . ?
N3 C11 1.396(7) . ?
N4 C19 1.383(6) . ?
N4 C16 1.389(7) . ?
N5 C21 1.384(6) . ?
N5 C24 1.383(6) . ?
N6 C26 1.384(6) . ?
N6 C29 1.399(7) . ?
N7 C31 1.378(6) . ?
N7 C34 1.395(6) . ?
N8 C39 1.382(7) . ?
N8 C36 1.395(6) . ?
C1 C20 1.378(7) . ?
C1 C2 1.459(7) . ?
C2 C3 1.342(7) . ?
C2 C2A 1.520(7) . ?
C2A C2B 1.518(8) . ?
C3 C4 1.463(7) . ?
C3 C3A 1.527(7) . ?
C3A C3B 1.518(9) . ?
C4 C5 1.409(7) . ?
C5 C6 1.376(7) . ?
C5 C41 1.505(7) . ?
C6 C7 1.454(7) . ?
C7 C8 1.355(8) . ?
C7 C7A 1.531(8) . ?
C7A C7B 1.537(9) . ?
C8 C9 1.444(7) . ?
C8 C8A 1.495(7) . ?
C8A C8B 1.534(8) . ?
C9 C10 1.374(7) . ?
C10 C11 1.375(8) . ?
C11 C12 1.434(7) . ?
C12 C13 1.347(8) . ?
C12 C12A 1.497(8) . ?
C12A C12B 1.533(8) . ?
C13 C14 1.460(7) . ?
C13 C13A 1.502(8) . ?
C13A C13B 1.494(10) . ?
C14 C15 1.376(8) . ?
C15 C16 1.372(7) . ?
C16 C17 1.442(8) . ?
C17 C18 1.353(8) . ?
C17 C17A 1.517(8) . ?
C17A C17B 1.519(9) . ?
C18 C19 1.447(7) . ?
C18 C18A 1.511(8) . ?
C18A C18B 1.540(8) . ?
C19 C20 1.373(7) . ?
C21 C40 1.373(7) . ?
C21 C22 1.438(7) . ?
C22 C23 1.357(7) . ?
C22 C22A 1.510(7) . ?
C22A C22B 1.508(8) . ?
C23 C24 1.462(7) . ?
C23 C23A 1.514(7) . ?
C23A C23B 1.526(8) . ?
C24 C25 1.388(7) . ?
C25 C26 1.399(7) . ?
C25 C42 1.500(7) . ?
C26 C27 1.451(7) . ?
C27 C28 1.355(8) . ?
C27 C27A 1.514(7) . ?
C27A C27B 1.509(9) . ?
C28 C29 1.447(8) . ?
C28 C28A 1.506(8) . ?
C28A C28B 1.523(9) . ?
C29 C30 1.375(7) . ?
C30 C31 1.390(7) . ?
C31 C32 1.456(7) . ?
C32 C33 1.334(8) . ?
C32 C32A 1.506(8) . ?
C32A C32B 1.505(9) . ?
C33 C34 1.447(7) . ?
C33 C33A 1.512(8) . ?
C33A C33B 1.504(8) . ?
C34 C35 1.356(7) . ?
C35 C36 1.389(7) . ?
C36 C37 1.434(7) . ?
C37 C38 1.368(8) . ?
C37 C37A 1.505(8) . ?
C37A C37B 1.500(9) . ?
C38 C39 1.449(7) . ?
C38 C38A 1.502(8) . ?
C38A C38B 1.497(10) . ?
C39 C40 1.373(8) . ?
C41 C42 1.332(7) . ?
