#------------------------------------------------------------------------------
#$Date: 2016-02-14 15:26:36 +0100 (dom 14 de feb de 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/58/1515829.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_1515829
loop_
_publ_author_name
'McGuire Jr., Robert'
'Dogutan, Dilek K.'
'Teets, Thomas S.'
'Suntivich, Jin'
'Shao-Horn, Yang'
'Nocera, Daniel G.'
_publ_section_title
;
 Oxygen reduction reactivity of cobalt(ii) hangman porphyrins
;
_journal_issue                   3
_journal_name_full               'Chemical Science'
_journal_page_first              411
_journal_paper_doi               10.1039/c0sc00281j
_journal_volume                  1
_journal_year                    2010
_chemical_formula_sum            'C78.5 H79 Co N4 O3.5'
_chemical_formula_weight         1193.39
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                100.854(4)
_cell_angle_beta                 103.727(4)
_cell_angle_gamma                109.497(4)
_cell_formula_units_Z            2
_cell_length_a                   13.6816(8)
_cell_length_b                   14.9382(8)
_cell_length_c                   19.8125(12)
_cell_measurement_temperature    100(2)
_cell_volume                     3546.3(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.950
_diffrn_measured_fraction_theta_max 0.950
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0863
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            12895
_diffrn_reflns_theta_full        70.44
_diffrn_reflns_theta_max         70.44
_diffrn_reflns_theta_min         2.40
_exptl_absorpt_coefficient_mu    2.271
_exptl_absorpt_correction_T_max  0.8949
_exptl_absorpt_correction_T_min  0.3964
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.118
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             1266
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.279
_refine_diff_density_min         -0.451
_refine_diff_density_rms         0.122
_refine_ls_extinction_coef       0.0084(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.218
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     883
_refine_ls_number_reflns         12895
_refine_ls_number_restraints     159
_refine_ls_restrained_S_all      1.219
_refine_ls_R_factor_all          0.1593
_refine_ls_R_factor_gt           0.1232
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3330
_refine_ls_wR_factor_ref         0.3578
_reflns_number_gt                8069
_reflns_number_total             12895
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0sc00281j.txt
_cod_data_source_block           twin42
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C78.50 H79 Co N4 O3.50'
_cod_database_code               1515829
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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 1.66107(8) 1.70873(6) -0.21371(5) 0.0432(3) Uani 1 1 d . . .
N4 N 1.5288(4) 1.6480(3) -0.1901(3) 0.0424(10) Uani 1 1 d . . .
N1 N 1.7980(4) 1.7714(3) -0.2334(3) 0.0420(10) Uani 1 1 d . . .
N3 N 1.6546(4) 1.8392(3) -0.1840(3) 0.0430(11) Uani 1 1 d . . .
O3 O 1.8371(3) 2.0565(3) -0.2881(2) 0.0506(10) Uani 1 1 d . . .
C1 C 1.8312(5) 1.9470(4) -0.1889(3) 0.0434(12) Uani 1 1 d . . .
C1S C 0.7813(9) 1.3069(7) -0.0921(5) 0.097(3) Uani 1 1 d DU . .
H1S1 H 0.7618 1.3364 -0.1308 0.146 Uiso 1 1 calc R . .
H1S2 H 0.7149 1.2692 -0.0824 0.146 Uiso 1 1 calc R . .
H1S3 H 0.8159 1.2624 -0.1073 0.146 Uiso 1 1 calc R . .
C2 C 1.8569(5) 1.8710(4) -0.2209(3) 0.0450(13) Uani 1 1 d . . .
C2S C 0.8597(7) 1.3877(6) -0.0244(5) 0.081(2) Uani 1 1 d DU . .
H2S1 H 0.8193 1.4245 -0.0049 0.097 Uiso 1 1 calc R . .
H2S2 H 0.8847 1.3564 0.0122 0.097 Uiso 1 1 calc R . .
C3 C 1.9502(5) 1.8860(5) -0.2444(3) 0.0492(14) Uani 1 1 d . . .
H3 H 2.0036 1.9482 -0.2411 0.059 Uiso 1 1 calc R . .
C3S C 0.9580(7) 1.4604(6) -0.0328(4) 0.081(2) Uani 1 1 d DU . .
H3S1 H 0.9950 1.4224 -0.0552 0.097 Uiso 1 1 calc R . .
H3S2 H 0.9320 1.4933 -0.0679 0.097 Uiso 1 1 calc R . .
C4 C 1.9490(5) 1.7964(5) -0.2722(4) 0.0504(14) Uani 1 1 d . . .
H4 H 2.0002 1.7831 -0.2931 0.060 Uiso 1 1 calc R . .
C5 C 1.8555(5) 1.7245(4) -0.2641(3) 0.0451(13) Uani 1 1 d . . .
C6 C 1.8342(5) 1.6237(4) -0.2780(3) 0.0480(13) Uani 1 1 d . . .
C7 C 1.7490(5) 1.5576(4) -0.2646(4) 0.0505(14) Uani 1 1 d . . .
C8 C 1.7286(6) 1.4538(5) -0.2760(4) 0.0591(17) Uani 1 1 d . . .
H8 H 1.7701 1.4208 -0.2936 0.071 Uiso 1 1 calc R . .
C9 C 1.6401(6) 1.4129(5) -0.2571(4) 0.0588(17) Uani 1 1 d . . .
H9 H 1.6071 1.3454 -0.2584 0.071 Uiso 1 1 calc R . .
C10 C 1.6045(5) 1.4902(4) -0.2342(4) 0.0507(14) Uani 1 1 d . . .
C11 C 1.5126(5) 1.4739(4) -0.2125(3) 0.0487(14) Uani 1 1 d . . .
C11S C 1.658(2) 2.2295(15) -0.4512(12) 0.145(11) Uani 0.50 1 d PDU A -1
H11A H 1.6534 2.2162 -0.4053 0.217 Uiso 0.50 1 calc PR A -1
H11B H 1.6543 2.2937 -0.4513 0.217 Uiso 0.50 1 calc PR A -1
H11C H 1.7284 2.2311 -0.4565 0.217 Uiso 0.50 1 calc PR A -1
C12 C 1.4771(5) 1.5488(4) -0.1922(4) 0.0468(13) Uani 1 1 d . . .
C12S C 1.5701(19) 2.1528(16) -0.5104(13) 0.156(11) Uani 0.50 1 d PDU A -1
H12A H 1.5303 2.1850 -0.5390 0.187 Uiso 0.50 1 calc PR A -1
H12B H 1.5189 2.1119 -0.4896 0.187 Uiso 0.50 1 calc PR A -1
C13 C 1.3825(5) 1.5340(5) -0.1698(4) 0.0531(15) Uani 1 1 d . . .
H13 H 1.3353 1.4735 -0.1658 0.064 Uiso 1 1 calc R . .
C13S C 1.5948(17) 2.0855(16) -0.5609(12) 0.129(8) Uani 0.50 1 d PDU A -1
H13A H 1.6501 2.1271 -0.5788 0.155 Uiso 0.50 1 calc PR A -1
H13B H 1.6305 2.0505 -0.5325 0.155 Uiso 0.50 1 calc PR A -1
C14 C 1.3725(5) 1.6233(4) -0.1550(4) 0.0480(14) Uani 1 1 d . . .
H14 H 1.3169 1.6365 -0.1395 0.058 Uiso 1 1 calc R . .
C14S C 1.5076(15) 2.0103(12) -0.6244(10) 0.102(5) Uani 0.50 1 d PDU A -1
H14A H 1.4477 1.9735 -0.6077 0.123 Uiso 0.50 1 calc PR A -1
H14B H 1.4782 2.0450 -0.6566 0.123 Uiso 0.50 1 calc PR A -1
C15 C 1.4619(5) 1.6922(4) -0.1676(3) 0.0454(13) Uani 1 1 d . . .
C15S C 1.5344(15) 1.9389(14) -0.6673(12) 0.116(7) Uani 0.50 1 d PDU A -1
H15A H 1.6015 1.9765 -0.6772 0.139 Uiso 0.50 1 calc PR A -1
H15B H 1.5545 1.8989 -0.6361 0.139 Uiso 0.50 1 calc PR A -1
C16 C 1.4800(5) 1.7909(4) -0.1587(3) 0.0454(13) Uani 1 1 d . . .
C16S C 1.4587(16) 1.8709(14) -0.7347(10) 0.094(5) Uani 0.50 1 d PDU A -1
H16A H 1.3900 1.8332 -0.7275 0.141 Uiso 0.50 1 calc PR A -1
H16B H 1.4896 1.8250 -0.7537 0.141 Uiso 0.50 1 calc PR A -1
H16C H 1.4443 1.9075 -0.7694 0.141 Uiso 0.50 1 calc PR A -1
C17 C 1.5717(5) 1.8600(4) -0.1656(3) 0.0452(13) Uani 1 1 d . . .
C18 C 1.5978(5) 1.9648(4) -0.1473(4) 0.0502(14) Uani 1 1 d . . .
H18 H 1.5532 1.9972 -0.1339 0.060 Uiso 1 1 calc R . .
C19 C 1.6968(5) 2.0078(4) -0.1528(4) 0.0511(14) Uani 1 1 d . . .
H19 H 1.7363 2.0770 -0.1433 0.061 Uiso 1 1 calc R . .
C20 C 1.7335(5) 1.9311(4) -0.1757(3) 0.0441(13) Uani 1 1 d . . .
C31 C 1.9142(5) 1.5893(4) -0.3045(4) 0.0486(14) Uani 1 1 d . . .
C32 C 1.8929(6) 1.5508(5) -0.3794(4) 0.0599(16) Uani 1 1 d . . .
C33 C 1.9696(6) 1.5231(5) -0.4023(4) 0.0613(17) Uani 1 1 d . . .
H33 H 1.9559 1.4969 -0.4528 0.074 Uiso 1 1 calc R . .
C34 C 2.0670(6) 1.5332(5) -0.3524(4) 0.0566(16) Uani 1 1 d . . .
C35 C 2.0845(5) 1.5693(4) -0.2803(4) 0.0510(14) Uani 1 1 d . . .
H35 H 2.1505 1.5760 -0.2464 0.061 Uiso 1 1 calc R . .
C36 C 2.0097(5) 1.5967(4) -0.2544(3) 0.0488(14) Uani 1 1 d . . .
C41 C 1.4443(5) 1.3713(4) -0.2115(4) 0.0530(15) Uani 1 1 d . . .
C42 C 1.3644(6) 1.3038(5) -0.2759(4) 0.0616(18) Uani 1 1 d . . .
C43 C 1.2979(6) 1.2116(5) -0.2736(5) 0.071(2) Uani 1 1 d . . .
H43 H 1.2438 1.1652 -0.3172 0.085 Uiso 1 1 calc R . .
C44 C 1.3083(7) 1.1855(5) -0.2095(5) 0.073(2) Uani 1 1 d . . .
C45 C 1.3908(7) 1.2540(5) -0.1470(5) 0.072(2) Uani 1 1 d . . .
H45 H 1.4006 1.2367 -0.1029 0.086 Uiso 1 1 calc R . .
C46 C 1.4591(6) 1.3465(5) -0.1471(4) 0.0643(18) Uani 1 1 d . . .
C51 C 1.3989(5) 1.8262(4) -0.1337(4) 0.0482(14) Uani 1 1 d . . .
C52 C 1.4090(5) 1.8514(5) -0.0611(4) 0.0518(15) Uani 1 1 d . . .
C53 C 1.3298(6) 1.8807(5) -0.0407(4) 0.0619(17) Uani 1 1 d . . .
H53 H 1.3345 1.8956 0.0091 0.074 Uiso 1 1 calc R . .
C54 C 1.2468(6) 1.8885(6) -0.0895(5) 0.0668(19) Uani 1 1 d . . .
C55 C 1.2390(5) 1.8642(5) -0.1624(5) 0.0642(19) Uani 1 1 d . . .
H55 H 1.1807 1.8685 -0.1970 0.077 Uiso 1 1 calc R . .
C56 C 1.3146(5) 1.8334(4) -0.1869(4) 0.0529(15) Uani 1 1 d . . .
C61 C 1.8130(5) 2.0091(5) -0.4150(4) 0.0557(15) Uani 1 1 d . . .
C62 C 1.8403(6) 2.0339(6) -0.4754(4) 0.0641(18) Uani 1 1 d . . .
C63 C 1.9181(6) 2.1278(6) -0.4676(4) 0.0658(18) Uani 1 1 d . . .
C64 C 1.9683(6) 2.1962(5) -0.3985(4) 0.0589(16) Uani 1 1 d . . .
H64 H 2.0226 2.2592 -0.3926 0.071 Uiso 1 1 calc R . .
C65 C 1.9415(5) 2.1756(5) -0.3367(4) 0.0494(14) Uani 1 1 d . . .
C66 C 1.9849(5) 2.2528(4) -0.2641(3) 0.0468(13) Uani 1 1 d . . .
C67 C 1.9035(6) 2.3029(5) -0.2594(4) 0.0548(15) Uani 1 1 d . . .
C68 C 2.0990(6) 2.3356(5) -0.2523(4) 0.0582(16) Uani 1 1 d . . .
C69 C 1.9931(5) 2.2005(4) -0.2048(3) 0.0447(13) Uani 1 1 d . . .
C70 C 1.8667(5) 2.0823(5) -0.3471(3) 0.0490(14) Uani 1 1 d . . .
C71 C 1.7314(6) 1.9065(6) -0.4288(4) 0.0663(19) Uani 1 1 d . . .
C72 C 1.9157(5) 2.1052(4) -0.2205(3) 0.0474(14) Uani 1 1 d . . .
C73 C 1.9139(5) 2.0520(4) -0.1699(3) 0.0452(13) Uani 1 1 d . . .
C74 C 1.9899(5) 2.0990(4) -0.0995(3) 0.0468(13) Uani 1 1 d . . .
C75 C 2.0710(5) 2.1959(4) -0.0815(3) 0.0451(13) Uani 1 1 d D B .
C76 C 2.0696(5) 2.2437(4) -0.1358(3) 0.0448(13) Uani 1 1 d . . .
H76 H 2.1235 2.3088 -0.1248 0.054 Uiso 1 1 calc R . .
C101 C 2.1533(5) 2.2454(4) -0.0062(4) 0.0511(15) Uani 1 1 d D . .
C102 C 2.2384(11) 2.3479(8) -0.0008(7) 0.065(4) Uani 0.508(10) 1 d PD B 1
H10A H 2.2658 2.3418 -0.0421 0.098 Uiso 0.508(10) 1 calc PR B 1
H10B H 2.2996 2.3713 0.0446 0.098 Uiso 0.508(10) 1 calc PR B 1
H10C H 2.2036 2.3956 -0.0013 0.098 Uiso 0.508(10) 1 calc PR B 1
C103 C 2.2191(11) 2.1808(9) 0.0106(8) 0.065(4) Uani 0.508(10) 1 d PD B 1
H10D H 2.1695 2.1163 0.0111 0.097 Uiso 0.508(10) 1 calc PR B 1
H10E H 2.2761 2.2145 0.0582 0.097 Uiso 0.508(10) 1 calc PR B 1
H10F H 2.2533 2.1709 -0.0268 0.097 Uiso 0.508(10) 1 calc PR B 1
C104 C 2.0933(11) 2.2577(12) 0.0496(7) 0.072(4) Uani 0.508(10) 1 d PD B 1
H10G H 2.0492 2.2956 0.0366 0.108 Uiso 0.508(10) 1 calc PR B 1
H10H H 2.1473 2.2932 0.0982 0.108 Uiso 0.508(10) 1 calc PR B 1
H10I H 2.0454 2.1921 0.0496 0.108 Uiso 0.508(10) 1 calc PR B 1
C105 C 2.1399(11) 2.3404(9) 0.0296(7) 0.060(4) Uani 0.492(10) 1 d PD B 2
H10J H 2.1395 2.3813 -0.0037 0.090 Uiso 0.492(10) 1 calc PR B 2
H10K H 2.2010 2.3783 0.0748 0.090 Uiso 0.492(10) 1 calc PR B 2
H10L H 2.0706 2.3216 0.0402 0.090 Uiso 0.492(10) 1 calc PR B 2
C106 C 2.1387(11) 2.1777(8) 0.0453(7) 0.053(3) Uani 0.492(10) 1 d PD B 2
H10M H 2.0629 2.1544 0.0457 0.079 Uiso 0.492(10) 1 calc PR B 2
H10N H 2.1886 2.2158 0.0947 0.079 Uiso 0.492(10) 1 calc PR B 2
H10O H 2.1556 2.1205 0.0279 0.079 Uiso 0.492(10) 1 calc PR B 2
C107 C 2.2701(8) 2.2713(10) -0.0095(8) 0.060(4) Uani 0.492(10) 1 d PD B 2
H10P H 2.2792 2.2101 -0.0284 0.090 Uiso 0.492(10) 1 calc PR B 2
H10Q H 2.3229 2.3068 0.0394 0.090 Uiso 0.492(10) 1 calc PR B 2
H10R H 2.2829 2.3136 -0.0415 0.090 Uiso 0.492(10) 1 calc PR B 2
C201 C 1.9495(7) 2.1563(7) -0.5329(4) 0.076(2) Uani 1 1 d . . .
C202 C 2.0788(7) 2.1987(7) -0.5137(5) 0.088(3) Uani 1 1 d . . .
H20A H 2.1044 2.1458 -0.5077 0.131 Uiso 1 1 calc R . .
H20B H 2.1128 2.2533 -0.4684 0.131 Uiso 1 1 calc R . .
H20C H 2.0990 2.2231 -0.5530 0.131 Uiso 1 1 calc R . .
C203 C 1.9068(10) 2.0735(9) -0.5987(5) 0.115(4) Uani 1 1 d . . .
H20D H 1.8267 2.0492 -0.6169 0.173 Uiso 1 1 calc R . .
H20E H 1.9279 2.0200 -0.5878 0.173 Uiso 1 1 calc R . .
H20F H 1.9369 2.0957 -0.6356 0.173 Uiso 1 1 calc R . .
C204 C 1.9155(8) 2.2423(7) -0.5444(5) 0.089(3) Uani 1 1 d . . .
H20G H 1.9277 2.2572 -0.5885 0.134 Uiso 1 1 calc R . .
H20H H 1.9594 2.3013 -0.5025 0.134 Uiso 1 1 calc R . .
H20I H 1.8377 2.2231 -0.5494 0.134 Uiso 1 1 calc R . .
C321 C 1.7872(7) 1.5386(8) -0.4354(5) 0.083(2) Uani 1 1 d . . .
H32A H 1.7239 1.4959 -0.4252 0.124 Uiso 1 1 calc R . .
H32B H 1.7857 1.5084 -0.4842 0.124 Uiso 1 1 calc R . .
H32C H 1.7844 1.6039 -0.4325 0.124 Uiso 1 1 calc R . .
C341 C 2.1548(6) 1.5121(6) -0.3789(4) 0.0639(18) Uani 1 1 d . . .
H34A H 2.1904 1.5653 -0.3982 0.096 Uiso 1 1 calc R . .
H34B H 2.1211 1.4486 -0.4171 0.096 Uiso 1 1 calc R . .
H34C H 2.2094 1.5090 -0.3383 0.096 Uiso 1 1 calc R . .
C361 C 2.0311(6) 1.6324(5) -0.1735(4) 0.0622(17) Uani 1 1 d . . .
H36A H 2.0979 1.6266 -0.1471 0.093 Uiso 1 1 calc R . .
H36B H 1.9690 1.5919 -0.1612 0.093 Uiso 1 1 calc R . .
H36C H 2.0403 1.7020 -0.1599 0.093 Uiso 1 1 calc R . .
C421 C 1.3497(8) 1.3294(6) -0.3468(4) 0.081(2) Uani 1 1 d . . .
H42A H 1.3315 1.3879 -0.3421 0.121 Uiso 1 1 calc R . .
H42B H 1.2902 1.2733 -0.3855 0.121 Uiso 1 1 calc R . .
H42C H 1.4178 1.3437 -0.3587 0.121 Uiso 1 1 calc R . .
C441 C 1.2291(9) 1.0875(6) -0.2093(7) 0.106(4) Uani 1 1 d . . .
H44A H 1.2696 1.0480 -0.1932 0.160 Uiso 1 1 calc R . .
H44B H 1.1774 1.0515 -0.2584 0.160 Uiso 1 1 calc R . .
H44C H 1.1887 1.0990 -0.1761 0.160 Uiso 1 1 calc R . .
C461 C 1.5460(7) 1.4166(6) -0.0785(5) 0.077(2) Uani 1 1 d . . .
H46A H 1.6173 1.4367 -0.0863 0.116 Uiso 1 1 calc R . .
H46B H 1.5475 1.3838 -0.0401 0.116 Uiso 1 1 calc R . .
H46C H 1.5303 1.4754 -0.0641 0.116 Uiso 1 1 calc R . .
C521 C 1.5002(6) 1.8444(6) -0.0042(4) 0.0624(17) Uani 1 1 d . . .
H52A H 1.4997 1.7777 -0.0178 0.094 Uiso 1 1 calc R . .
H52B H 1.4889 1.8575 0.0431 0.094 Uiso 1 1 calc R . .
H52C H 1.5709 1.8935 -0.0012 0.094 Uiso 1 1 calc R . .
C541 C 1.1632(8) 1.9226(8) -0.0665(7) 0.108(4) Uani 1 1 d . . .
H54A H 1.1770 1.9900 -0.0700 0.162 Uiso 1 1 calc R . .
H54B H 1.1696 1.9222 -0.0163 0.162 Uiso 1 1 calc R . .
H54C H 1.0891 1.8774 -0.0985 0.162 Uiso 1 1 calc R . .
C561 C 1.3044(6) 1.8083(6) -0.2638(4) 0.0666(19) Uani 1 1 d . . .
H56A H 1.2319 1.8012 -0.2928 0.100 Uiso 1 1 calc R . .
H56B H 1.3132 1.7457 -0.2779 0.100 Uiso 1 1 calc R . .
H56C H 1.3612 1.8613 -0.2723 0.100 Uiso 1 1 calc R . .
O2 O 1.7028(5) 1.8791(4) -0.3761(3) 0.0874(19) Uani 1 1 d D . .
H2 H 1.738(7) 1.916(6) -0.333(2) 0.105 Uiso 1 1 d D . .
N2 N 1.6714(4) 1.5784(3) -0.2389(3) 0.0457(11) Uani 1 1 d . . .
O1 O 1.6942(5) 1.8472(5) -0.4891(3) 0.094(2) Uani 1 1 d . . .
O10S O 1.548(2) 1.6900(12) -0.3498(10) 0.165(9) Uani 0.50 1 d PDU . .
C20S C 1.5289(17) 1.6298(15) -0.4046(11) 0.150(10) Uani 0.50 1 d PDU . .
C21S C 1.4823(15) 1.5289(14) -0.4185(10) 0.101(6) Uani 0.50 1 d PDU . .
H21A H 1.4556 1.5130 -0.3787 0.151 Uiso 0.50 1 calc PR . .
H21B H 1.5372 1.5013 -0.4225 0.151 Uiso 0.50 1 calc PR . .
H21C H 1.4209 1.5001 -0.4641 0.151 Uiso 0.50 1 calc PR . .
C22S C 1.5531(17) 1.6393(12) -0.4686(10) 0.095(5) Uani 0.50 1 d PDU . .
H22A H 1.5788 1.7093 -0.4675 0.142 Uiso 0.50 1 calc PR . .
H22B H 1.4869 1.6003 -0.5106 0.142 Uiso 0.50 1 calc PR . .
H22C H 1.6104 1.6149 -0.4722 0.142 Uiso 0.50 1 calc PR . .
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
N4 Co1 N1 177.7(2) .
N4 Co1 N3 89.9(2) .
N1 Co1 N3 89.86(19) .
N4 Co1 N2 90.0(2) .
N1 Co1 N2 90.2(2) .
N3 Co1 N2 177.4(2) .
C15 N4 C12 103.3(5) .
C15 N4 Co1 128.7(4) .
C12 N4 Co1 128.0(4) .
C2 N1 C5 104.9(5) .
C2 N1 Co1 127.8(4) .
C5 N1 Co1 127.3(4) .
C17 N3 C20 104.6(5) .
C17 N3 Co1 127.9(4) .
C20 N3 Co1 127.5(4) .
C72 O3 C70 116.1(5) .
C20 C1 C2 123.2(5) .
C20 C1 C73 119.1(5) .
C2 C1 C73 117.7(5) .
N1 C2 C1 125.3(5) .
N1 C2 C3 110.5(5) .
C1 C2 C3 124.1(6) .
C3S C2S C1S 116.0(8) .
C4 C3 C2 107.6(6) .
C3S C3S C2S 118.9(10) 2_785
C3 C4 C5 106.8(6) .
N1 C5 C6 125.5(5) .
N1 C5 C4 110.1(5) .
C6 C5 C4 124.0(6) .
C7 C6 C5 123.0(6) .
C7 C6 C31 119.8(5) .
C5 C6 C31 117.0(5) .
C6 C7 N2 126.3(5) .
C6 C7 C8 123.5(6) .
N2 C7 C8 110.1(6) .
C9 C8 C7 106.9(6) .
C8 C9 C10 107.1(6) .
N2 C10 C11 126.2(5) .
N2 C10 C9 110.7(6) .
C11 C10 C9 123.0(6) .
C10 C11 C12 122.6(6) .
C10 C11 C41 120.6(5) .
C12 C11 C41 116.8(6) .
C11 C12 N4 125.2(6) .
C11 C12 C13 123.8(6) .
N4 C12 C13 111.0(5) .
C11S C12S C13S 119(2) .
C14 C13 C12 107.3(5) .
C14S C13S C12S 120.4(18) .
C13 C14 C15 106.4(5) .
C15S C14S C13S 117.9(16) .
C16 C15 N4 124.2(6) .
C16 C15 C14 123.7(6) .
N4 C15 C14 112.0(5) .
C16S C15S C14S 121.7(16) .
C15 C16 C17 123.8(6) .
C15 C16 C51 117.1(5) .
C17 C16 C51 118.9(5) .
N3 C17 C16 125.0(5) .
N3 C17 C18 110.9(5) .
C16 C17 C18 123.8(6) .
C19 C18 C17 106.6(5) .
C18 C19 C20 108.1(5) .
C1 C20 N3 125.3(5) .
C1 C20 C19 124.8(5) .
N3 C20 C19 109.8(5) .
C32 C31 C36 120.2(6) .
C32 C31 C6 120.1(6) .
C36 C31 C6 119.7(6) .
C33 C32 C31 118.8(6) .
C33 C32 C321 119.9(7) .
C31 C32 C321 121.3(6) .
C32 C33 C34 121.1(7) .
C35 C34 C33 118.7(6) .
C35 C34 C341 120.9(6) .
C33 C34 C341 120.2(7) .
C34 C35 C36 122.5(6) .
C35 C36 C31 118.5(6) .
C35 C36 C361 120.4(6) .
C31 C36 C361 121.1(6) .
C46 C41 C42 121.1(6) .
C46 C41 C11 120.0(6) .
C42 C41 C11 118.9(6) .
C43 C42 C41 118.5(7) .
C43 C42 C421 120.1(7) .
C41 C42 C421 121.3(7) .
C44 C43 C42 121.9(8) .
C43 C44 C45 117.6(7) .
C43 C44 C441 119.5(8) .
C45 C44 C441 122.8(9) .
C46 C45 C44 122.2(8) .
C41 C46 C45 118.6(7) .
C41 C46 C461 121.6(7) .
C45 C46 C461 119.8(7) .
C52 C51 C56 121.7(6) .
C52 C51 C16 120.4(5) .
C56 C51 C16 118.0(6) .
C51 C52 C53 118.3(6) .
C51 C52 C521 121.4(6) .
C53 C52 C521 120.3(6) .
C54 C53 C52 122.5(7) .
C53 C54 C55 118.3(7) .
C53 C54 C541 122.0(8) .
C55 C54 C541 119.8(7) .
C54 C55 C56 122.4(6) .
C51 C56 C55 116.8(7) .
C51 C56 C561 122.0(6) .
C55 C56 C561 121.2(6) .
C70 C61 C62 117.3(6) .
C70 C61 C71 125.9(7) .
C62 C61 C71 116.8(7) .
C63 C62 C61 121.1(7) .
C64 C63 C62 118.2(7) .
C64 C63 C201 119.9(7) .
C62 C63 C201 121.8(7) .
C63 C64 C65 122.7(7) .
C70 C65 C64 116.5(6) .
C70 C65 C66 120.4(6) .
C64 C65 C66 122.9(6) .
C65 C66 C69 108.2(5) .
C65 C66 C67 109.0(5) .
C69 C66 C67 108.8(5) .
C65 C66 C68 112.2(5) .
C69 C66 C68 110.5(5) .
C67 C66 C68 108.0(5) .
C72 C69 C76 118.0(5) .
C72 C69 C66 117.5(5) .
C76 C69 C66 124.4(5) .
C65 C70 C61 124.1(6) .
C65 C70 O3 119.5(6) .
C61 C70 O3 116.3(6) .
O1 C71 O2 119.6(8) .
O1 C71 C61 120.5(8) .
O2 C71 C61 119.9(7) .
O3 C72 C69 121.7(5) .
O3 C72 C73 116.1(5) .
C69 C72 C73 122.2(6) .
C72 C73 C74 118.5(5) .
C72 C73 C1 121.3(5) .
C74 C73 C1 120.2(5) .
C73 C74 C75 121.0(5) .
C76 C75 C74 117.2(6) .
C76 C75 C101 122.0(5) .
C74 C75 C101 120.8(5) .
C69 C76 C75 123.0(5) .
C75 C101 C107 110.3(7) .
C75 C101 C104 109.7(7) .
C107 C101 C104 140.0(9) .
C75 C101 C102 111.5(6) .
C107 C101 C102 51.9(8) .
C104 C101 C102 109.9(9) .
C75 C101 C105 109.8(6) .
C107 C101 C105 110.4(8) .
C104 C101 C105 52.4(8) .
C102 C101 C105 61.3(8) .
C75 C101 C103 108.8(7) .
C107 C101 C103 57.1(8) .
C104 C101 C103 110.7(9) .
C102 C101 C103 106.2(8) .
C105 C101 C103 141.3(9) .
C75 C101 C106 112.9(6) .
C107 C101 C106 106.6(8) .
C104 C101 C106 58.4(8) .
C102 C101 C106 135.3(8) .
C105 C101 C106 106.8(8) .
C103 C101 C106 54.2(8) .
C203 C201 C63 114.3(8) .
C203 C201 C204 113.0(8) .
C63 C201 C204 107.9(7) .
C203 C201 C202 105.5(8) .
C63 C201 C202 109.6(7) .
C204 C201 C202 106.2(8) .
C10 N2 C7 105.1(5) .
C10 N2 Co1 127.8(4) .
C7 N2 Co1 127.1(4) .
O10S C20S C21S 126.5(18) .
O10S C20S C22S 131.2(17) .
C21S C20S C22S 102.1(18) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 N4 1.945(5) .
Co1 N1 1.963(5) .
Co1 N3 1.964(5) .
Co1 N2 1.977(5) .
N4 C15 1.398(7) .
N4 C12 1.400(7) .
N1 C2 1.375(7) .
N1 C5 1.385(8) .
N3 C17 1.381(8) .
N3 C20 1.385(7) .
O3 C72 1.381(7) .
O3 C70 1.404(8) .
C1 C20 1.375(8) .
C1 C2 1.384(8) .
C1 C73 1.507(8) .
C1S C2S 1.500(10) .
C2 C3 1.424(9) .
C2S C3S 1.488(10) .
C3 C4 1.341(9) .
C3S C3S 1.488(16) 2_785
C4 C5 1.435(8) .
C5 C6 1.392(8) .
C6 C7 1.372(9) .
C6 C31 1.513(8) .
C7 N2 1.379(8) .
C7 C8 1.443(8) .
C8 C9 1.337(10) .
C9 C10 1.436(8) .
C10 N2 1.365(8) .
C10 C11 1.384(9) .
C11 C12 1.391(8) .
C11 C41 1.513(8) .
C11S C12S 1.430(15) .
C12 C13 1.429(9) .
C12S C13S 1.462(15) .
C13 C14 1.369(8) .
C13S C14S 1.458(14) .
C14 C15 1.420(8) .
C14S C15S 1.437(14) .
C15 C16 1.381(8) .
C15S C16S 1.421(14) .
C16 C17 1.388(9) .
C16 C51 1.520(8) .
C17 C18 1.435(8) .
C18 C19 1.332(9) .
C19 C20 1.437(8) .
C31 C32 1.407(9) .
C31 C36 1.397(9) .
C32 C33 1.387(10) .
C32 C321 1.530(10) .
C33 C34 1.400(10) .
C34 C35 1.360(9) .
C34 C341 1.518(9) .
C35 C36 1.390(9) .
C36 C361 1.512(9) .
C41 C46 1.381(10) .
C41 C42 1.401(9) .
C42 C43 1.390(10) .
C42 C421 1.508(11) .
C43 C44 1.387(12) .
C44 C45 1.394(12) .
C44 C441 1.505(11) .
C45 C46 1.387(10) .
C46 C461 1.491(11) .
C51 C52 1.377(9) .
C51 C56 1.414(8) .
C52 C53 1.410(9) .
C52 C521 1.517(9) .
C53 C54 1.359(10) .
C54 C55 1.391(11) .
C54 C541 1.525(10) .
C55 C56 1.410(9) .
C56 C561 1.460(10) .
C61 C70 1.409(9) .
C61 C62 1.412(10) .
C61 C71 1.491(10) .
C62 C63 1.403(11) .
C63 C64 1.397(10) .
C63 C201 1.545(11) .
C64 C65 1.417(9) .
C65 C70 1.367(9) .
C65 C66 1.505(9) .
C66 C69 1.531(8) .
C66 C67 1.546(8) .
C66 C68 1.565(9) .
C69 C72 1.384(8) .
C69 C76 1.386(8) .
C71 O1 1.218(9) .
C71 O2 1.287(10) .
C72 C73 1.392(8) .
C73 C74 1.404(8) .
C74 C75 1.414(8) .
C75 C76 1.399(8) .
C75 C101 1.507(9) .
C101 C107 1.534(10) .
C101 C104 1.545(11) .
C101 C102 1.549(10) .
C101 C105 1.551(11) .
C101 C103 1.553(10) .
C101 C106 1.568(10) .
C201 C203 1.454(13) .
C201 C204 1.542(12) .
C201 C202 1.587(12) .
O10S C20S 1.181(17) .
C20S C21S 1.37(2) .
C20S C22S 1.40(2) .
