#------------------------------------------------------------------------------
#$Date: 2016-03-24 03:23:26 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179628 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/92/4509286.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_4509286
loop_
_publ_author_name
'Telfer, Shane G.'
'Wuest, James D.'
_publ_section_title
;
 Metallotectons: Comparison of Molecular Networks Built from Racemic and
 Enantiomerically Pure Tris(dipyrrinato)cobalt(III) Complexes
;
_journal_issue                   4
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              1923
_journal_paper_doi               10.1021/cg8011734
_journal_volume                  9
_journal_year                    2009
_chemical_formula_sum            'C48 H39 Co N6 O9'
_chemical_formula_weight         902.78
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           73
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-I 2b 2c'
_symmetry_space_group_name_H-M   'I b c a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   13.549(4)
_cell_length_b                   16.350(6)
_cell_length_c                   39.690(15)
_cell_measurement_reflns_used    3129
_cell_measurement_temperature    203(2)
_cell_measurement_theta_max      59.01
_cell_measurement_theta_min      2.23
_cell_volume                     8792(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      203(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  ω
_diffrn_radiation_monochromator  'Bruker SMART 6000'
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1359
_diffrn_reflns_av_sigmaI/netI    0.1039
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            47684
_diffrn_reflns_theta_full        59.01
_diffrn_reflns_theta_max         59.01
_diffrn_reflns_theta_min         2.23
_exptl_absorpt_coefficient_mu    3.595
_exptl_absorpt_correction_T_max  0.8407
_exptl_absorpt_correction_T_min  0.0747
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.364
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3744
_exptl_crystal_size_max          1.50
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.491
_refine_diff_density_min         -0.414
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.890
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     295
_refine_ls_number_reflns         3129
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.890
_refine_ls_R_factor_all          0.1182
_refine_ls_R_factor_gt           0.0574
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1032P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1566
_refine_ls_wR_factor_ref         0.1740
_reflns_number_gt                1574
_reflns_number_total             3129
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg8011734sup1.cif
_cod_data_source_block           1a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        8793(6)
_cod_original_sg_symbol_H-M      Ibca
_cod_database_code               4509286
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y+1/2, z'
'x, -y, -z+1/2'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1, z+1/2'
'x+1/2, -y+1/2, -z+1'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x, y-1/2, -z'
'-x, y, z-1/2'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, y, -z+1/2'
'-x+1/2, y+1/2, 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_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Co1 Co 0.5000 0.2500 0.19018(3) 0.0406(4) Uani 1 2 d S
C2 C 0.5926(4) 0.3628(4) 0.14177(13) 0.0527(15) Uani 1 1 d .
H2 H 0.5581 0.4083 0.1502 0.063 Uiso 1 1 calc R
C3 C 0.6577(4) 0.3666(4) 0.11401(13) 0.0619(17) Uani 1 1 d .
H3 H 0.6744 0.4131 0.1013 0.074 Uiso 1 1 calc R
C4 C 0.6911(4) 0.2888(4) 0.10959(13) 0.0560(16) Uani 1 1 d .
H4 H 0.7353 0.2712 0.0928 0.067 Uiso 1 1 calc R
C5 C 0.6472(4) 0.2390(4) 0.13480(12) 0.0421(14) Uani 1 1 d .
C22 C 0.4579(4) 0.4191(4) 0.21211(13) 0.0490(14) Uani 1 1 d .
H22 H 0.5009 0.4148 0.2306 0.059 Uiso 1 1 calc R
C23 C 0.4085(4) 0.4911(4) 0.20305(13) 0.0530(15) Uani 1 1 d .
H23 H 0.4119 0.5422 0.2139 0.064 Uiso 1 1 calc R
C24 C 0.3543(4) 0.4713(4) 0.17518(14) 0.0545(16) Uani 1 1 d .
H24 H 0.3130 0.5071 0.1631 0.065 Uiso 1 1 calc R
C25 C 0.3707(4) 0.3881(3) 0.16754(12) 0.0426(14) Uani 1 1 d .
C26 C 0.6666(4) 0.1569(4) 0.14059(12) 0.0433(14) Uani 1 1 d .
C27 C 0.7318(4) 0.1154(3) 0.11549(12) 0.0454(14) Uani 1 1 d .
C28 C 0.6955(4) 0.0989(4) 0.08386(14) 0.0698(19) Uani 1 1 d .
H28 H 0.6285 0.1084 0.0792 0.084 Uiso 1 1 calc R
C29 C 0.7559(5) 0.0686(4) 0.05875(14) 0.0699(19) Uani 1 1 d .
H29 H 0.7296 0.0570 0.0374 0.084 Uiso 1 1 calc R
C30 C 0.8542(4) 0.0554(3) 0.06496(13) 0.0508(15) Uani 1 1 d .
C31 C 0.8912(4) 0.0693(3) 0.09699(13) 0.0517(15) Uani 1 1 d .
H31 H 0.9580 0.0587 0.1017 0.062 Uiso 1 1 calc R
C32 C 0.8293(4) 0.0988(3) 0.12208(13) 0.0516(15) Uani 1 1 d .
H32 H 0.8545 0.1075 0.1439 0.062 Uiso 1 1 calc R
C33 C 0.9165(5) 0.0288(4) 0.03640(16) 0.0606(17) Uani 1 1 d .
C41 C 0.3234(4) 0.1721(3) 0.21857(14) 0.0477(14) Uani 1 1 d .
H41 H 0.2963 0.1627 0.1971 0.057 Uiso 1 1 calc R
C42 C 0.2804(4) 0.1445(4) 0.24870(14) 0.0573(16) Uani 1 1 d .
H42 H 0.2223 0.1135 0.2509 0.069 Uiso 1 1 calc R
C43 C 0.3399(4) 0.1718(3) 0.27409(14) 0.0513(15) Uani 1 1 d .
H43 H 0.3300 0.1639 0.2973 0.062 Uiso 1 1 calc R
C44 C 0.4193(4) 0.2143(3) 0.25901(13) 0.0412(13) Uani 1 1 d .
C45 C 0.5000 0.2500 0.27482(17) 0.0393(18) Uani 1 2 d S
C46 C 0.5000 0.2500 0.31247(18) 0.0434(19) Uani 1 2 d S
C47 C 0.4320(4) 0.2972(3) 0.33038(13) 0.0494(15) Uani 1 1 d .
H47 H 0.3854 0.3290 0.3187 0.059 Uiso 1 1 calc R
C48 C 0.4330(4) 0.2974(4) 0.36519(14) 0.0614(17) Uani 1 1 d .
H48 H 0.3877 0.3301 0.3770 0.074 Uiso 1 1 calc R
C49 C 0.5000 0.2500 0.3828(2) 0.058(2) Uani 1 2 d S
C50 C 0.5000 0.2500 0.4209(2) 0.078(3) Uani 1 2 d S
N1 N 0.5855(3) 0.2880(3) 0.15466(10) 0.0415(11) Uani 1 1 d .
N21 N 0.4366(3) 0.3566(3) 0.19111(10) 0.0408(11) Uani 1 1 d .
N40 N 0.4072(3) 0.2132(2) 0.22388(9) 0.0386(11) Uani 1 1 d .
O34 O 1.0076(3) 0.0143(3) 0.04484(10) 0.0803(14) Uani 1 1 d .
H34 H 1.0390 -0.0008 0.0280 0.096 Uiso 1 1 calc .
O35 O 0.8863(3) 0.0207(3) 0.00796(10) 0.0912(16) Uani 1 1 d .
O50 O 0.4291(4) 0.2855(4) 0.43517(11) 0.1133(19) Uani 1 1 d .
H50 H 0.4357 0.2819 0.4559 0.136 Uiso 0.50 1 calc P
O100 O 0.4924(19) 0.2157(11) 0.0296(5) 0.113(7) Uiso 0.25 1 d P
O101 O 0.2656(11) 0.1432(9) -0.0197(3) 0.184(5) Uiso 0.50 1 d P
O102 O 0.4137(11) 0.1954(10) 0.0013(4) 0.190(6) Uiso 0.50 1 d P
O103 O 0.561(2) 0.2170(18) 0.0135(7) 0.156(10) Uiso 0.25 1 d P
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 '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 N1 86.0(2) . 2_655
N1 Co1 N40 90.87(17) . 2_655
N1 Co1 N40 176.30(17) 2_655 2_655
N1 Co1 N40 176.30(17) . .
N1 Co1 N40 90.87(17) 2_655 .
N40 Co1 N40 92.4(2) 2_655 .
N1 Co1 N21 92.12(18) . 2_655
N1 Co1 N21 89.46(17) 2_655 2_655
N40 Co1 N21 88.76(16) 2_655 2_655
N40 Co1 N21 89.74(16) . 2_655
N1 Co1 N21 89.46(17) . .
N1 Co1 N21 92.12(18) 2_655 .
N40 Co1 N21 89.74(16) 2_655 .
N40 Co1 N21 88.76(16) . .
N21 Co1 N21 177.8(2) 2_655 .
N1 C2 C3 112.7(5) . .
C4 C3 C2 105.4(5) . .
C3 C4 C5 107.8(5) . .
C26 C5 N1 125.0(5) . .
C26 C5 C4 126.3(5) . .
N1 C5 C4 108.5(5) . .
N21 C22 C23 112.0(5) . .
C24 C23 C22 105.4(5) . .
C23 C24 C25 108.5(5) . .
N21 C25 C26 123.5(5) . 2_655
N21 C25 C24 108.3(5) . .
C26 C25 C24 128.1(5) 2_655 .
C5 C26 C25 124.7(5) . 2_655
C5 C26 C27 116.2(5) . .
C25 C26 C27 119.1(5) 2_655 .
C32 C27 C28 118.6(5) . .
C32 C27 C26 122.1(5) . .
C28 C27 C26 119.1(5) . .
C27 C28 C29 121.2(5) . .
C30 C29 C28 120.1(5) . .
C29 C30 C31 119.3(5) . .
C29 C30 C33 117.5(5) . .
C31 C30 C33 123.1(5) . .
C30 C31 C32 119.8(5) . .
C27 C32 C31 120.8(5) . .
O35 C33 O34 122.8(5) . .
O35 C33 C30 123.8(6) . .
O34 C33 C30 113.4(5) . .
N40 C41 C42 112.3(5) . .
C43 C42 C41 106.2(5) . .
C42 C43 C44 107.3(5) . .
C45 C44 N40 123.0(5) . .
C45 C44 C43 127.9(5) . .
N40 C44 C43 109.0(4) . .
C44 C45 C44 126.3(7) . 2_655
C44 C45 C46 116.8(3) . .
C44 C45 C46 116.8(3) 2_655 .
C47 C46 C47 118.8(7) 2_655 .
C47 C46 C45 120.6(3) 2_655 .
C47 C46 C45 120.6(3) . .
C48 C47 C46 120.3(6) . .
C47 C48 C49 120.7(6) . .
C48 C49 C48 119.3(7) 2_655 .
C48 C49 C50 120.3(4) 2_655 .
C48 C49 C50 120.3(4) . .
O50 C50 O50 126.3(10) 2_655 .
O50 C50 C49 116.8(5) 2_655 .
O50 C50 C49 116.8(5) . .
C2 N1 C5 105.4(4) . .
C2 N1 Co1 128.4(4) . .
C5 N1 Co1 125.9(4) . .
C22 N21 C25 105.7(4) . .
C22 N21 Co1 126.6(4) . .
C25 N21 Co1 127.1(4) . .
C41 N40 C44 105.2(4) . .
C41 N40 Co1 126.9(3) . .
C44 N40 Co1 127.4(3) . .
O103 O100 O100 80(2) . 2_655
O103 O100 O103 99(3) . 2_655
O100 O100 O103 49.6(15) 2_655 2_655
O103 O100 O102 99(2) . .
O100 O100 O102 109(2) 2_655 .
O103 O100 O102 60.9(16) 2_655 .
O103 O102 O100 55.7(13) 2_655 .
O100 O103 O100 50(2) . 2_655
O100 O103 O102 112(3) . 2_655
O100 O103 O102 63.4(14) 2_655 2_655
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 N1 1.927(4) .
Co1 N1 1.927(4) 2_655
Co1 N40 1.932(4) 2_655
Co1 N40 1.932(4) .
Co1 N21 1.943(4) 2_655
Co1 N21 1.943(4) .
C2 N1 1.330(6) .
C2 C3 1.413(7) .
C3 C4 1.362(7) .
C4 C5 1.420(7) .
C5 C26 1.386(7) .
C5 N1 1.401(6) .
C22 N21 1.350(6) .
C22 C23 1.402(7) .
C23 C24 1.367(7) .
C24 C25 1.411(7) .
C25 N21 1.392(6) .
C25 C26 1.394(7) 2_655
C26 C25 1.394(7) 2_655
C26 C27 1.495(7) .
C27 C32 1.374(7) .
C27 C28 1.375(7) .
C28 C29 1.381(7) .
C29 C30 1.372(7) .
C30 C31 1.385(7) .
C30 C33 1.478(7) .
C31 C32 1.388(6) .
C33 O35 1.207(6) .
C33 O34 1.301(6) .
C41 N40 1.336(6) .
C41 C42 1.404(7) .
C42 C43 1.366(7) .
C43 C44 1.412(7) .
C44 C45 1.390(6) .
C44 N40 1.404(6) .
C45 C44 1.390(6) 2_655
C45 C46 1.495(9) .
C46 C47 1.396(6) 2_655
C46 C47 1.396(6) .
C47 C48 1.382(7) .
C48 C49 1.383(7) .
C49 C48 1.383(7) 2_655
C49 C50 1.510(12) .
C50 O50 1.258(6) 2_655
C50 O50 1.258(6) .
O100 O103 1.13(3) .
O100 O100 1.14(4) 2_655
O100 O103 1.46(3) 2_655
O100 O102 1.58(2) .
O101 O101 1.62(2) 4
O102 O103 1.55(3) 2_655
O103 O100 1.46(3) 2_655
O103 O102 1.55(3) 2_655
