#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/78/7207819.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_7207819
loop_
_publ_author_name
'Constable, Edwin C.'
'Housecroft, Catherine E.'
'Neuburger, Markus'
'Vujovic, Srboljub'
'Zampese, Jennifer A.'
'Zhang, Guoqi'
_publ_section_title
;
 Cobalt(ii) coordination polymers with 4′-substituted
 4,2′:6′,4′′- and
 3,2′:6′,3′′-terpyridines: engineering a
 switch from planar to undulating chains and sheets
;
_journal_issue                   10
_journal_name_full               CrystEngComm
_journal_page_first              3554
_journal_paper_doi               10.1039/c2ce06609b
_journal_volume                  14
_journal_year                    2012
_chemical_formula_moiety         'C38 H26 Co N12 S2, 2(C H4 O)'
_chemical_formula_sum            'C40 H34 Co N12 O2 S2'
_chemical_formula_weight         837.85
_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
_audit_creation_date             11-02-09
_audit_creation_method           CRYSTALS_ver_14.09
_cell_angle_alpha                90
_cell_angle_beta                 109.477(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   23.3334(7)
_cell_length_b                   10.3868(3)
_cell_length_c                   17.3827(6)
_cell_measurement_reflns_used    9854
_cell_measurement_temperature    123
_cell_measurement_theta_max      35
_cell_measurement_theta_min      3
_cell_volume                     3971.8(2)
_computing_cell_refinement       'Apex2 (Bruker AXS, 2006)'
_computing_data_collection       'Apex2 (Bruker AXS, 2006)'
_computing_data_reduction        'Apex2 (Bruker AXS, 2006)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      123
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Bruker Kappa Apex2'
_diffrn_measurement_method       'φ & ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.056
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            102487
_diffrn_reflns_theta_full        35.018
_diffrn_reflns_theta_max         35.018
_diffrn_reflns_theta_min         1.851
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.590
_exptl_absorpt_correction_T_max  0.98
_exptl_absorpt_correction_T_min  0.97
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.401
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1732
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.040
_refine_diff_density_max         1.56
_refine_diff_density_min         -0.82
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0536
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     678
_refine_ls_number_reflns         9242
_refine_ls_number_restraints     479
_refine_ls_R_factor_all          0.1092
_refine_ls_R_factor_gt           0.0697
_refine_ls_shift/su_max          0.0057614
_refine_ls_shift/su_mean         0.0002323
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982)
[weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)]
where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax
Method = Robust Weighting (Prince, 1982)
W = [weight] * [1-(deltaF/6*sigmaF)²]²
Ai are:
0.276 0.297 0.997E-01
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1443
_refine_ls_wR_factor_gt          0.0669
_refine_ls_wR_factor_ref         0.0560
_reflns_limit_h_max              35
_reflns_limit_h_min              -37
_reflns_limit_k_max              16
_reflns_limit_k_min              0
_reflns_limit_l_max              27
_reflns_limit_l_min              0
_reflns_number_gt                12290
_reflns_number_total             17451
_reflns_threshold_expression     I>2.0σ(I)
_oxford_diffrn_Wilson_B_factor   1.41
_oxford_diffrn_Wilson_scale      691.40
_oxford_refine_ls_r_factor_ref   0.0548
_oxford_refine_ls_scale          0.05271(7)
_oxford_reflns_number_all        17423
_oxford_reflns_threshold_expression_ref I>3.0\s(I)
_oxford_structure_analysis_title 'gq214_123k_0ma in P2(1)/c'
_cod_data_source_file            c2ce06609b.txt
_cod_data_source_block           GQ214
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C40 H34 Co1 N12 O2 S2'
_cod_database_code               7207819
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
-x,y+1/2,-z+1/2
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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.249302(13) 0.72509(3) 0.248941(19) 0.0172 1.0000 Uani D U . . .
N1 N 0.20371(9) 0.8785(2) 0.18012(13) 0.0264 1.0000 Uani . . . . .
N2 N 0.29591(9) 0.5749(2) 0.32023(14) 0.0247 1.0000 Uani . . . . .
N3 N 0.30312(8) 0.70902(19) 0.16550(12) 0.0189 1.0000 Uani . . . . .
N4 N 0.49230(8) 0.62987(19) 0.09461(11) 0.0172 1.0000 Uani . . . . .
N5 N 0.68048(8) 0.35947(19) 0.17957(11) 0.0185 1.0000 Uani . . . . .
N6 N 0.52777(9) 0.8713(2) -0.14480(13) 0.0260 1.0000 Uani . . . . .
N7 N 0.46642(9) 1.0371(2) -0.19151(12) 0.0236 1.0000 Uani . . . . .
N11 N -0.02980(9) 0.5924(2) 0.65145(13) 0.0255 1.0000 Uani . . . . .
N12 N 0.03655(10) 0.4417(2) 0.71046(14) 0.0283 1.0000 Uani . . . . .
C1 C 0.19825(10) 0.9774(3) 0.14794(16) 0.0269 1.0000 Uani . . . . .
C2 C 0.30621(10) 0.5008(2) 0.37344(16) 0.0227 1.0000 Uani . . . . .
C3 C 0.31686(10) 0.8162(2) 0.13205(15) 0.0216 1.0000 Uani . . . . .
C4 C 0.36254(10) 0.8219(2) 0.09790(15) 0.0217 1.0000 Uani . . . . .
C5 C 0.39628(9) 0.7121(2) 0.09653(13) 0.0176 1.0000 Uani . . . . .
C6 C 0.38082(10) 0.5995(2) 0.12820(14) 0.0218 1.0000 Uani . . . . .
C7 C 0.33455(10) 0.6022(2) 0.16207(15) 0.0223 1.0000 Uani . . . . .
C8 C 0.44718(9) 0.7158(2) 0.06350(13) 0.0164 1.0000 Uani . . . . .
C9 C 0.44691(9) 0.8038(2) 0.00330(13) 0.0176 1.0000 Uani . . . . .
C10 C 0.49445(9) 0.8041(2) -0.02833(13) 0.0154 1.0000 Uani . . . . .
C11 C 0.54206(9) 0.7172(2) 0.00473(13) 0.0175 1.0000 Uani . . . . .
C12 C 0.53932(9) 0.6333(2) 0.06616(13) 0.0166 1.0000 Uani . . . . .
C13 C 0.62233(9) 0.3399(2) 0.17433(14) 0.0192 1.0000 Uani . . . . .
C14 C 0.57624(9) 0.4270(2) 0.13934(13) 0.0186 1.0000 Uani . . . . .
C15 C 0.58869(9) 0.5396(2) 0.10424(13) 0.0177 1.0000 Uani . . . . .
C16 C 0.64886(10) 0.5584(3) 0.10838(16) 0.0259 1.0000 Uani . . . . .
C17 C 0.69258(10) 0.4676(3) 0.14667(16) 0.0269 1.0000 Uani . . . . .
C18 C 0.49215(9) 0.8893(2) -0.09603(13) 0.0181 1.0000 Uani . . . . .
C19 C 0.51030(12) 0.9616(3) -0.20135(16) 0.0304 1.0000 Uani . . . . .
C20 C 0.45377(10) 0.9921(2) -0.12487(14) 0.0201 1.0000 Uani . . . . .
C28 C 0.01220(7) 0.66796(19) 0.54382(11) 0.0198 1.0000 Uani D U . . .
C36 C 0.01331(9) 0.5844(2) 0.61253(14) 0.0194 1.0000 Uani . . . . .
C37 C -0.01369(12) 0.5055(3) 0.70939(17) 0.0300 1.0000 Uani . . . . .
C38 C 0.05418(10) 0.4904(2) 0.64899(15) 0.0235 1.0000 Uani . . . . .
S1 S 0.18902(4) 1.11240(9) 0.09923(8) 0.0640 1.0000 Uani . . . . .
S2 S 0.32120(3) 0.40155(7) 0.44984(5) 0.0358 1.0000 Uani . . . . .
H1 H 0.4477 1.0980 -0.2238 0.0293 1.0000 Uiso R . . . .
H2 H 0.0561 0.3841 0.7460 0.0354 1.0000 Uiso R . . . .
H21 H 0.2947 0.8899 0.1322 0.0272 1.0000 Uiso R . . . .
H41 H 0.3702 0.8988 0.0756 0.0278 1.0000 Uiso R . . . .
H61 H 0.4014 0.5218 0.1274 0.0278 1.0000 Uiso R . . . .
H71 H 0.3244 0.5257 0.1838 0.0277 1.0000 Uiso R . . . .
H91 H 0.4146 0.8604 -0.0161 0.0219 1.0000 Uiso R . . . .
H111 H 0.5746 0.7142 -0.0150 0.0222 1.0000 Uiso R . . . .
H131 H 0.6133 0.2630 0.1956 0.0237 1.0000 Uiso R . . . .
H141 H 0.5368 0.4098 0.1394 0.0228 1.0000 Uiso R . . . .
H161 H 0.6596 0.6306 0.0863 0.0319 1.0000 Uiso R . . . .
H171 H 0.7324 0.4828 0.1511 0.0344 1.0000 Uiso R . . . .
H191 H 0.5261 0.9728 -0.2428 0.0368 1.0000 Uiso R . . . .
H201 H 0.4246 1.0266 -0.1047 0.0250 1.0000 Uiso R . . . .
H371 H -0.0343 0.4888 0.7461 0.0374 1.0000 Uiso R . . . .
H381 H 0.0874 0.4620 0.6360 0.0290 1.0000 Uiso R . . . .
N8 N 0.19139(9) 0.7438(3) 0.32732(12) 0.0206 0.757(3) Uani D U P 1 1
N9 N 0.00771(11) 0.8175(3) 0.40856(18) 0.0205 0.757(3) Uani D U P 1 1
N10 N -0.18256(10) 1.07734(19) 0.31863(10) 0.0207 0.757(3) Uani D U P 1 1
C21 C 0.20537(10) 0.7017(3) 0.40442(13) 0.0220 0.757(3) Uani D U P 1 1
C22 C 0.16272(9) 0.6983(4) 0.44464(15) 0.0249 0.757(3) Uani D U P 1 1
C23 C 0.10337(9) 0.7378(3) 0.40472(13) 0.0203 0.757(3) Uani D U P 1 1
C24 C 0.08929(10) 0.7794(3) 0.32503(13) 0.0234 0.757(3) Uani D U P 1 1
C25 C 0.13382(9) 0.7783(3) 0.28688(14) 0.0232 0.757(3) Uani D U P 1 1
C26 C 0.05499(10) 0.7396(3) 0.44277(16) 0.0196 0.757(3) Uani D U P 1 1
C27 C 0.05855(12) 0.6617(3) 0.50996(18) 0.0190 0.757(3) Uani D U P 1 1
C29 C -0.03614(12) 0.7520(3) 0.50948(19) 0.0217 0.757(3) Uani D U P 1 1
C30 C -0.03649(11) 0.8244(3) 0.44141(16) 0.0198 0.757(3) Uani D U P 1 1
C31 C -0.16090(11) 0.9921(2) 0.27726(13) 0.0223 0.757(3) Uani D U P 1 1
C32 C -0.11343(11) 0.9085(3) 0.31619(12) 0.0206 0.757(3) Uani D U P 1 1
C33 C -0.08876(11) 0.9100(3) 0.40057(12) 0.0204 0.757(3) Uani D U P 1 1
C34 C -0.11422(11) 0.9897(3) 0.44405(13) 0.0237 0.757(3) Uani D U P 1 1
C35 C -0.16152(11) 1.0730(3) 0.40050(11) 0.0233 0.757(3) Uani D U P 1 1
H211 H 0.2450 0.6747 0.4329 0.0258 0.757(3) Uiso R . P 1 1
H221 H 0.1746 0.6686 0.4979 0.0290 0.757(3) Uiso R . P 1 1
H241 H 0.0499 0.8076 0.2956 0.0280 0.757(3) Uiso R . P 1 1
H251 H 0.1227 0.8020 0.2308 0.0271 0.757(3) Uiso R . P 1 1
H271 H 0.0917 0.6050 0.5311 0.0240 0.757(3) Uiso R . P 1 1
H291 H -0.0675 0.7604 0.5306 0.0262 0.757(3) Uiso R . P 1 1
H311 H -0.1785 0.9895 0.2199 0.0270 0.757(3) Uiso R . P 1 1
H321 H -0.0993 0.8508 0.2852 0.0244 0.757(3) Uiso R . P 1 1
H341 H -0.1008 0.9878 0.5004 0.0283 0.757(3) Uiso R . P 1 1
H351 H -0.1778 1.1286 0.4299 0.0273 0.757(3) Uiso R . P 1 1
N108 N 0.1947(3) 0.7523(6) 0.3312(4) 0.0222 0.243(3) Uani D U P 1 2
N109 N 0.0120(3) 0.8363(7) 0.4188(5) 0.0267 0.243(3) Uani D U P 1 2
N110 N -0.17344(19) 1.1104(6) 0.3343(3) 0.0220 0.243(3) Uani D U P 1 2
C121 C 0.1891(3) 0.6541(6) 0.3785(4) 0.0251 0.243(3) Uani D U P 1 2
C122 C 0.1453(3) 0.6505(6) 0.4169(4) 0.0235 0.243(3) Uani D U P 1 2
C123 C 0.1065(2) 0.7542(6) 0.4101(4) 0.0230 0.243(3) Uani D U P 1 2
C124 C 0.1126(3) 0.8566(5) 0.3627(4) 0.0228 0.243(3) Uani D U P 1 2
C125 C 0.1578(3) 0.8539(6) 0.3254(4) 0.0237 0.243(3) Uani D U P 1 2
C126 C 0.0579(2) 0.7532(6) 0.4479(4) 0.0234 0.243(3) Uani D U P 1 2
C127 C 0.0588(3) 0.6668(8) 0.5102(5) 0.0215 0.243(3) Uani D U P 1 2
C129 C -0.0345(3) 0.7571(7) 0.5118(5) 0.0243 0.243(3) Uani D U P 1 2
C130 C -0.0340(2) 0.8400(6) 0.4483(4) 0.0265 0.243(3) Uani D U P 1 2
C131 C -0.1161(2) 1.1289(5) 0.3360(4) 0.0235 0.243(3) Uani D U P 1 2
C132 C -0.0687(2) 1.0458(5) 0.3757(4) 0.0242 0.243(3) Uani D U P 1 2
C133 C -0.0828(2) 0.9360(5) 0.4112(4) 0.0282 0.243(3) Uani D U P 1 2
C134 C -0.1428(2) 0.9140(6) 0.4041(5) 0.0323 0.243(3) Uani D U P 1 2
C135 C -0.1891(2) 1.0023(6) 0.3647(4) 0.0327 0.243(3) Uani D U P 1 2
H1211 H 0.2163 0.5857 0.3873 0.0331 0.243(3) Uiso R . P 1 2
H1221 H 0.1422 0.5785 0.4472 0.0320 0.243(3) Uiso R . P 1 2
H1241 H 0.0870 0.9273 0.3557 0.0320 0.243(3) Uiso R . P 1 2
H1251 H 0.1617 0.9254 0.2949 0.0320 0.243(3) Uiso R . P 1 2
H1271 H 0.0909 0.6085 0.5293 0.0270 0.243(3) Uiso R . P 1 2
H1291 H -0.0663 0.7617 0.5325 0.0321 0.243(3) Uiso R . P 1 2
H1311 H -0.1079 1.2001 0.3098 0.0350 0.243(3) Uiso R . P 1 2
H1321 H -0.0290 1.0636 0.3781 0.0351 0.243(3) Uiso R . P 1 2
H1341 H -0.1526 0.8394 0.4270 0.0451 0.243(3) Uiso R . P 1 2
H1351 H -0.2296 0.9858 0.3591 0.0452 0.243(3) Uiso R . P 1 2
C39 C 0.34484(15) 1.2685(3) -0.3171(3) 0.0487 1.0000 Uani . . . . .
O1 O 0.39965(9) 1.20387(19) -0.31140(13) 0.0324 1.0000 Uani . . . . .
H3 H 0.4221 1.2451 -0.3295 0.0510 1.0000 Uiso R . . . .
H391 H 0.3536 1.3536 -0.2943 0.0776 1.0000 Uiso R . . . .
H392 H 0.3240 1.2209 -0.2862 0.0769 1.0000 Uiso R . . . .
H393 H 0.3202 1.2720 -0.3733 0.0776 1.0000 Uiso R . . . .
O2 O 0.10347(10) 0.2870(2) 0.83686(14) 0.0436 1.0000 Uani D U . . .
H4 H 0.0803 0.2273 0.8380 0.0667 1.0000 Uiso R . . . .
C40 C 0.16785(11) 0.2719(5) 0.8805(3) 0.0549 0.789(8) Uani D U P 2 1
H401 H 0.1831 0.3570 0.9107 0.0894 0.789(8) Uiso R . P 2 1
H402 H 0.1740 0.1997 0.9189 0.0895 0.789(8) Uiso R . P 2 1
H403 H 0.1874 0.2548 0.8386 0.0892 0.789(8) Uiso R . P 2 1
C140 C 0.1511(6) 0.2204(16) 0.8164(12) 0.0532 0.211(8) Uani D U P 2 2
H1401 H 0.1794 0.2829 0.8093 0.0740 0.211(8) Uiso R . P 2 2
H1402 H 0.1721 0.1608 0.8587 0.0739 0.211(8) Uiso R . P 2 2
H1403 H 0.1342 0.1739 0.7664 0.0739 0.211(8) Uiso R . P 2 2
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
S 0.1246 0.1234 6.9053 1.4679 5.2034 22.2151 1.4379 0.2536 1.5863 56.1720
0.8669 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Co 0.3494 0.9721 12.2841 4.2791 7.3409 0.2784 4.0034 13.5359 2.3488 71.1692
1.0118 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N5 3_655 Co1 N10 3_545 175.81(8) yes
N5 3_655 Co1 N1 . 88.87(8) yes
N10 3_545 Co1 N1 . 95.28(9) yes
N5 3_655 Co1 N2 . 89.78(8) yes
N10 3_545 Co1 N2 . 86.07(9) yes
N1 . Co1 N2 . 178.50(9) yes
N5 3_655 Co1 N3 . 86.54(7) yes
N10 3_545 Co1 N3 . 92.99(8) yes
N1 . Co1 N3 . 88.50(8) yes
N2 . Co1 N3 . 92.06(8) yes
N5 3_655 Co1 N8 . 95.11(10) yes
N10 3_545 Co1 N8 . 85.53(11) yes
N1 . Co1 N8 . 89.24(8) yes
N2 . Co1 N8 . 90.24(8) yes
N3 . Co1 N8 . 177.18(7) yes
N5 3_655 Co1 N110 3_545 172.56(19) yes
N5 3_655 Co1 N1 . 88.87(8) yes
N110 3_545 Co1 N1 . 83.79(19) yes
N5 3_655 Co1 N2 . 89.78(8) yes
N110 3_545 Co1 N2 . 97.57(19) yes
N1 . Co1 N2 . 178.50(9) yes
N5 3_655 Co1 N3 . 86.54(7) yes
N110 3_545 Co1 N3 . 92.03(17) yes
N1 . Co1 N3 . 88.50(8) yes
N2 . Co1 N3 . 92.06(8) yes
N5 3_655 Co1 N108 . 92.0(2) yes
N110 3_545 Co1 N108 . 89.1(3) yes
N1 . Co1 N108 . 88.82(16) yes
N2 . Co1 N108 . 90.58(16) yes
N3 . Co1 N108 . 176.98(17) yes
Co1 . N1 C1 . 156.85(18) yes
Co1 . N2 C2 . 154.79(19) yes
Co1 . N3 C3 . 119.30(15) yes
Co1 . N3 C7 . 121.88(15) yes
C3 . N3 C7 . 116.92(19) yes
C8 . N4 C12 . 117.30(19) yes
Co1 3_645 N5 C13 . 119.20(16) yes
Co1 3_645 N5 C17 . 123.64(14) yes
C13 . N5 C17 . 116.86(19) yes
C18 . N6 C19 . 105.1(2) yes
C19 . N7 C20 . 107.2(2) yes
C19 . N7 H1 . 126.0 no
C20 . N7 H1 . 126.6 no
C36 . N11 C37 . 105.3(2) yes
C37 . N12 C38 . 107.2(2) yes
C37 . N12 H2 . 126.7 no
C38 . N12 H2 . 125.9 no
N1 . C1 S1 . 177.5(3) yes
N2 . C2 S2 . 178.0(2) yes
N3 . C3 C4 . 123.4(2) yes
N3 . C3 H21 . 118.0 no
C4 . C3 H21 . 118.6 no
C3 . C4 C5 . 119.6(2) yes
C3 . C4 H41 . 119.8 no
C5 . C4 H41 . 120.6 no
C4 . C5 C6 . 117.39(19) yes
C4 . C5 C8 . 121.1(2) yes
C6 . C5 C8 . 121.5(2) yes
C5 . C6 C7 . 119.4(2) yes
C5 . C6 H61 . 120.9 no
C7 . C6 H61 . 119.7 no
C6 . C7 N3 . 123.3(2) yes
C6 . C7 H71 . 119.1 no
N3 . C7 H71 . 117.7 no
C5 . C8 N4 . 116.56(19) yes
C5 . C8 C9 . 120.41(19) yes
N4 . C8 C9 . 123.02(19) yes
C8 . C9 C10 . 119.67(19) yes
C8 . C9 H91 . 119.5 no
C10 . C9 H91 . 120.8 no
C9 . C10 C11 . 117.7(2) yes
C9 . C10 C18 . 119.99(19) yes
C11 . C10 C18 . 122.26(18) yes
C10 . C11 C12 . 119.00(18) yes
C10 . C11 H111 . 120.2 no
C12 . C11 H111 . 120.8 no
C11 . C12 N4 . 123.24(19) yes
C11 . C12 C15 . 121.58(18) yes
N4 . C12 C15 . 115.18(19) yes
N5 . C13 C14 . 123.4(2) yes
N5 . C13 H131 . 117.3 no
C14 . C13 H131 . 119.3 no
C13 . C14 C15 . 119.80(19) yes
C13 . C14 H141 . 119.7 no
C15 . C14 H141 . 120.5 no
C12 . C15 C14 . 120.08(18) yes
C12 . C15 C16 . 123.3(2) yes
C14 . C15 C16 . 116.6(2) yes
C15 . C16 C17 . 119.7(2) yes
C15 . C16 H161 . 120.4 no
C17 . C16 H161 . 119.9 no
C16 . C17 N5 . 123.5(2) yes
C16 . C17 H171 . 119.0 no
N5 . C17 H171 . 117.4 no
C10 . C18 N6 . 123.0(2) yes
C10 . C18 C20 . 127.50(19) yes
N6 . C18 C20 . 109.4(2) yes
N7 . C19 N6 . 112.2(2) yes
N7 . C19 H191 . 123.2 no
N6 . C19 H191 . 124.6 no
C18 . C20 N7 . 106.0(2) yes
C18 . C20 H201 . 128.8 no
N7 . C20 H201 . 125.2 no
C36 . C28 C27 . 120.61(17) yes
C36 . C28 C29 . 120.71(16) yes
C27 . C28 C29 . 118.65(19) yes
C36 . C28 C127 . 122.0(3) yes
C36 . C28 C129 . 121.1(3) yes
C127 . C28 C129 . 116.8(3) yes
C28 . C36 N11 . 122.72(19) yes
C28 . C36 C38 . 128.34(19) yes
N11 . C36 C38 . 108.9(2) yes
N12 . C37 N11 . 112.1(2) yes
N12 . C37 H371 . 123.0 no
N11 . C37 H371 . 124.9 no
N12 . C38 C36 . 106.4(2) yes
N12 . C38 H381 . 124.7 no
C36 . C38 H381 . 128.9 no
Co1 . N8 C21 . 126.03(13) yes
Co1 . N8 C25 . 114.16(12) yes
C21 . N8 C25 . 118.55(15) yes
C26 . N9 C30 . 118.79(18) yes
Co1 3_555 N10 C31 . 119.70(12) yes
Co1 3_555 N10 C35 . 121.81(12) yes
C31 . N10 C35 . 118.45(14) yes
N8 . C21 C22 . 122.17(18) yes
N8 . C21 H211 . 119.6 no
C22 . C21 H211 . 118.2 no
C21 . C22 C23 . 120.11(19) yes
C21 . C22 H221 . 119.0 no
C23 . C22 H221 . 120.9 no
C22 . C23 C24 . 117.24(17) yes
C22 . C23 C26 . 124.07(16) yes
C24 . C23 C26 . 118.69(16) yes
C23 . C24 C25 . 120.24(18) yes
C23 . C24 H241 . 120.4 no
C25 . C24 H241 . 119.3 no
C24 . C25 N8 . 121.57(18) yes
C24 . C25 H251 . 119.1 no
N8 . C25 H251 . 119.3 no
C23 . C26 N9 . 116.47(17) yes
C23 . C26 C27 . 121.42(16) yes
N9 . C26 C27 . 122.10(17) yes
C26 . C27 C28 . 119.10(18) yes
C26 . C27 H271 . 119.8 no
C28 . C27 H271 . 121.0 no
C28 . C29 C30 . 118.33(18) yes
C28 . C29 H291 . 121.6 no
C30 . C29 H291 . 120.1 no
C29 . C30 N9 . 123.00(17) yes
C29 . C30 C33 . 119.88(16) yes
N9 . C30 C33 . 117.09(17) yes
N10 . C31 C32 . 122.14(18) yes
N10 . C31 H311 . 118.5 no
C32 . C31 H311 . 119.4 no
C31 . C32 C33 . 119.32(19) yes
C31 . C32 H321 . 119.7 no
C33 . C32 H321 . 121.0 no
C30 . C33 C32 . 118.96(17) yes
C30 . C33 C34 . 122.13(18) yes
C32 . C33 C34 . 118.90(17) yes
C33 . C34 C35 . 118.50(19) yes
C33 . C34 H341 . 120.7 no
C35 . C34 H341 . 120.8 no
C34 . C35 N10 . 122.29(18) yes
C34 . C35 H351 . 118.4 no
N10 . C35 H351 . 119.3 no
Co1 . N108 C121 . 119.3(3) yes
Co1 . N108 C125 . 122.7(3) yes
C121 . N108 C125 . 116.8(3) yes
C126 . N109 C130 . 121.2(3) yes
Co1 3_555 N110 C131 . 120.6(3) yes
Co1 3_555 N110 C135 . 116.2(3) yes
C131 . N110 C135 . 120.8(3) yes
N108 . C121 C122 . 123.3(3) yes
N108 . C121 H1211 . 118.7 no
C122 . C121 H1211 . 118.0 no
C121 . C122 C123 . 120.0(3) yes
C121 . C122 H1221 . 120.0 no
C123 . C122 H1221 . 120.0 no
C122 . C123 C124 . 117.0(3) yes
C122 . C123 C126 . 122.0(3) yes
C124 . C123 C126 . 121.0(3) yes
C123 . C124 C125 . 120.0(3) yes
C123 . C124 H1241 . 119.8 no
C125 . C124 H1241 . 120.2 no
C124 . C125 N108 . 122.7(3) yes
C124 . C125 H1251 . 118.3 no
N108 . C125 H1251 . 119.1 no
C123 . C126 N109 . 117.4(3) yes
C123 . C126 C127 . 122.0(3) yes
N109 . C126 C127 . 120.6(3) yes
C126 . C127 C28 . 120.4(3) yes
C126 . C127 H1271 . 119.5 no
C28 . C127 H1271 . 120.1 no
C28 . C129 C130 . 120.8(3) yes
C28 . C129 H1291 . 119.9 no
C130 . C129 H1291 . 119.3 no
C129 . C130 N109 . 120.1(3) yes
C129 . C130 C133 . 123.3(3) yes
N109 . C130 C133 . 116.6(3) yes
N110 . C131 C132 . 122.9(3) yes
N110 . C131 H1311 . 118.4 no
C132 . C131 H1311 . 118.7 no
C131 . C132 C133 . 117.6(3) yes
C131 . C132 H1321 . 120.8 no
C133 . C132 H1321 . 121.6 no
C130 . C133 C132 . 118.9(3) yes
C130 . C133 C134 . 122.2(3) yes
C132 . C133 C134 . 118.6(3) yes
C133 . C134 C135 . 121.7(3) yes
C133 . C134 H1341 . 119.0 no
C135 . C134 H1341 . 119.3 no
C134 . C135 N110 . 118.0(3) yes
C134 . C135 H1351 . 121.1 no
N110 . C135 H1351 . 120.9 no
O1 . C39 H391 . 110.1 no
O1 . C39 H392 . 109.0 no
H391 . C39 H392 . 108.5 no
O1 . C39 H393 . 108.1 no
H391 . C39 H393 . 111.0 no
H392 . C39 H393 . 110.1 no
C39 . O1 H3 . 113.8 no
H4 . O2 C40 . 118.5 no
H4 . O2 C140 . 101.9 no
O2 . C40 H401 . 107.2 no
O2 . C40 H402 . 109.2 no
H401 . C40 H402 . 111.3 no
O2 . C40 H403 . 106.5 no
H401 . C40 H403 . 111.2 no
H402 . C40 H403 . 111.1 no
O2 . C140 H1401 . 108.9 no
O2 . C140 H1402 . 110.9 no
H1401 . C140 H1402 . 109.7 no
O2 . C140 H1403 . 110.3 no
H1401 . C140 H1403 . 108.4 no
H1402 . C140 H1403 . 108.7 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Co1 N5 3_655 2.1953(19) yes
Co1 N10 3_545 2.2228(10) yes
Co1 N1 . 2.063(2) yes
Co1 N2 . 2.062(2) yes
Co1 N3 . 2.2188(18) yes
Co1 N8 . 2.2242(10) yes
Co1 N5 3_655 2.1953(19) yes
Co1 N110 3_545 2.2225(11) yes
Co1 N1 . 2.063(2) yes
Co1 N2 . 2.062(2) yes
Co1 N3 . 2.2188(18) yes
Co1 N108 . 2.2278(11) yes
N1 C1 . 1.156(4) yes
N2 C2 . 1.165(3) yes
N3 C3 . 1.343(3) yes
N3 C7 . 1.342(3) yes
N4 C8 . 1.348(3) yes
N4 C12 . 1.346(3) yes
N5 C13 . 1.345(3) yes
N5 C17 . 1.333(3) yes
N6 C18 . 1.383(3) yes
N6 C19 . 1.321(3) yes
N7 C19 . 1.345(3) yes
N7 C20 . 1.369(3) yes
N7 H1 . 0.862 no
N11 C36 . 1.389(3) yes
N11 C37 . 1.311(4) yes
N12 C37 . 1.341(3) yes
N12 C38 . 1.364(3) yes
N12 H2 . 0.872 no
C1 S1 . 1.615(3) yes
C2 S2 . 1.624(3) yes
C3 C4 . 1.383(3) yes
C3 H21 . 0.925 no
C4 C5 . 1.390(3) yes
C4 H41 . 0.931 no
C5 C6 . 1.391(3) yes
C5 C8 . 1.482(3) yes
C6 C7 . 1.392(3) yes
C6 H61 . 0.941 no
C7 H71 . 0.944 no
C8 C9 . 1.388(3) yes
C9 C10 . 1.393(3) yes
C9 H91 . 0.926 no
C10 C11 . 1.398(3) yes
C10 C18 . 1.459(3) yes
C11 C12 . 1.396(3) yes
C11 H111 . 0.932 no
C12 C15 . 1.485(3) yes
C13 C14 . 1.382(3) yes
C13 H131 . 0.933 no
C14 C15 . 1.394(3) yes
C14 H141 . 0.937 no
C15 C16 . 1.395(3) yes
C16 C17 . 1.385(3) yes
C16 H161 . 0.915 no
C17 H171 . 0.920 no
C18 C20 . 1.376(3) yes
C19 H191 . 0.921 no
C20 H201 . 0.935 no
C28 C36 . 1.470(3) yes
C28 C27 . 1.3945(10) yes
C28 C29 . 1.3932(10) yes
C28 C36 . 1.470(3) yes
C28 C127 . 1.3955(11) yes
C28 C129 . 1.3957(11) yes
C36 C38 . 1.364(3) yes
C37 H371 . 0.935 no
C38 H381 . 0.925 no
N8 C21 . 1.3422(10) yes
N8 C25 . 1.3409(10) yes
N9 C26 . 1.3378(10) yes
N9 C30 . 1.3369(10) yes
N10 C31 . 1.3415(10) yes
N10 C35 . 1.3425(10) yes
C21 C22 . 1.3944(10) yes
C21 H211 . 0.935 no
C22 C23 . 1.3881(10) yes
C22 H221 . 0.926 no
C23 C24 . 1.3822(10) yes
C23 C26 . 1.4867(10) yes
C24 C25 . 1.4066(10) yes
C24 H241 . 0.938 no
C25 H251 . 0.953 no
C26 C27 . 1.4003(10) yes
C27 H271 . 0.944 no
C29 C30 . 1.3997(10) yes
C29 H291 . 0.926 no
C30 C33 . 1.4850(10) yes
C31 C32 . 1.3922(10) yes
C31 H311 . 0.944 no
C32 C33 . 1.3856(10) yes
C32 H321 . 0.936 no
C33 C34 . 1.3815(10) yes
C34 C35 . 1.4083(10) yes
C34 H341 . 0.924 no
C35 H351 . 0.931 no
N108 C121 . 1.3430(11) yes
N108 C125 . 1.3441(11) yes
N109 C126 . 1.3374(11) yes
N109 C130 . 1.3372(11) yes
N110 C131 . 1.3419(11) yes
N110 C135 . 1.3417(11) yes
C121 C122 . 1.3943(11) yes
C121 H1211 . 0.931 no
C122 C123 . 1.3866(11) yes
C122 H1221 . 0.932 no
C123 C124 . 1.3824(11) yes
C123 C126 . 1.4874(11) yes
C124 C125 . 1.4099(11) yes
C124 H1241 . 0.929 no
C125 H1251 . 0.934 no
C126 C127 . 1.4015(11) yes
C127 H1271 . 0.934 no
C129 C130 . 1.4018(11) yes
C129 H1291 . 0.929 no
C130 C133 . 1.4876(11) yes
C131 C132 . 1.3924(11) yes
C131 H1311 . 0.921 no
C132 C133 . 1.3871(11) yes
C132 H1321 . 0.931 no
C133 C134 . 1.3830(11) yes
C134 C135 . 1.4096(11) yes
C134 H1341 . 0.934 no
C135 H1351 . 0.932 no
C39 O1 . 1.419(4) yes
C39 H391 . 0.962 no
C39 H392 . 0.970 no
C39 H393 . 0.955 no
O1 H3 . 0.816 no
O2 H4 . 0.827 no
O2 C40 . 1.4478(11) yes
O2 H4 . 0.827 no
O2 C140 . 1.4505(11) yes
C40 H401 . 1.028 no
C40 H402 . 0.982 no
C40 H403 . 0.996 no
C140 H1401 . 0.963 no
C140 H1402 . 0.961 no
C140 H1403 . 0.956 no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
N7 H1 O1 . 168 0.86 1.91 2.758(5) yes
N12 H2 O2 . 169 0.87 1.89 2.750(5) yes
C3 H21 C1 . 145 0.92 2.52 3.324(5) yes
C6 H61 O1 4_565 134 0.94 2.58 3.304(5) yes
C24 H241 C37 4_564 145 0.94 2.59 3.403(5) yes
C31 H311 C121 3_555 130 0.94 2.37 3.067(5) yes
C32 H321 O2 2_566 157 0.94 2.53 3.416(5) yes
C32 H321 C140 2_566 123 0.94 1.92 2.555(5) yes
C121 H1211 N2 . 122 0.93 2.50 3.098(5) yes
C121 H1211 C2 . 148 0.93 2.36 3.190(5) yes
C131 H1311 C25 3_555 140 0.92 1.78 2.560(5) yes
O1 H3 N6 3_654 167 0.82 1.91 2.708(5) yes
O2 H4 N11 3_546 176 0.83 1.88 2.705(5) yes
C140 H1403 C31 2_566 132 0.96 2.06 2.796(5) yes
C140 H1403 C32 2_566 174 0.96 1.60 2.555(5) yes
