#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/58/7105837.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_7105837
loop_
_publ_author_name
'Lena Arnold'
'Hassan Norouzi-Arasi'
'Manfred Wagner'
'Volker Enkelmann'
'Klaus Mullen'
_publ_section_title
;
 A Porphyrin-Related Macrocycle from Carbazole and Pyridine Building
 Blocks: Synthesis and Metal Coordination
;
_journal_name_full               Chem.Commun.
_journal_page_first              970
_journal_paper_doi               10.1039/c0cc03052j
_journal_volume                  47
_journal_year                    2011
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C68 H88 Co1 N4 O5.50'
_chemical_formula_sum            'C68 H88 Co N4 O5.5'
_chemical_formula_weight         1108.40
_space_group_IT_number           18
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2bc 2'
_symmetry_space_group_name_H-M   'P 2 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             10-10-05
_audit_creation_method           CRYSTALS_ver_12.84
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.1483(4)
_cell_length_b                   21.8882(9)
_cell_length_c                   29.7527(9)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    120
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_volume                     5957.7(4)
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1997-2001).'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_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    'CRYSTALS (Betteridge et al., 2003)'
_diffrn_ambient_temperature      120
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.872
_diffrn_measurement_device_type  'Nonius KappaCCD'
_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  0.000
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            29056
_diffrn_reflns_theta_full        25.265
_diffrn_reflns_theta_max         27.462
_diffrn_reflns_theta_min         2.508
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.331
_exptl_absorpt_correction_T_max  0.96
_exptl_absorpt_correction_T_min  0.58
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SORTAV (Blessing)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.236
_exptl_crystal_description       prism
_exptl_crystal_F_000             2060
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.13
_platon_squeeze_details
;

;
_refine_diff_density_max         0.55
_refine_diff_density_min         -0.62
_refine_ls_abs_structure_details 'Flack (1983), 0 Friedel-pairs'
_refine_ls_abs_structure_Flack   0.086(5)
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9431
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     619
_refine_ls_number_reflns         9174
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0826
_refine_ls_R_factor_gt           0.0625
_refine_ls_shift/su_max          0.018609
_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:

2.33 1.98 1.09

;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2536
_refine_ls_wR_factor_gt          0.0630
_refine_ls_wR_factor_ref         0.0630
_reflns_limit_h_max              11
_reflns_limit_h_min              -11
_reflns_limit_k_max              27
_reflns_limit_k_min              0
_reflns_limit_l_max              38
_reflns_limit_l_min              0
_reflns_number_gt                9174
_reflns_number_total             10964
_reflns_threshold_expression     I>2.0σ(I)
_cod_data_source_file            C0CC03052J.TXT
_cod_data_source_block           arnco
_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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 2 21 21 '
_cod_original_formula_sum        'C68 H88 Co1 N4 O5.50'
_cod_database_code               7105837
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
_atom_site_attached_hydrogens
Co1 Co 0.33926(4) 0.194678(18) 0.346509(12) 0.0430 1.0000 Uani . . . . . .
N1 N 0.5520(2) 0.25257(9) 0.34593(8) 0.0325 1.0000 Uani . . . . . .
N2 N 0.3397(2) 0.19142(8) 0.28101(6) 0.0291 1.0000 Uani . . . . . .
N3 N 0.1333(2) 0.13058(9) 0.34776(7) 0.0311 1.0000 Uani . . . . . .
N4 N 0.3276(2) 0.20240(9) 0.41117(6) 0.0317 1.0000 Uani . . . . . .
C1 C 0.6239(3) 0.25839(11) 0.38526(8) 0.0357 1.0000 Uani . . . . . .
C5 C 0.6311(3) 0.25038(10) 0.30730(8) 0.0318 1.0000 Uani . . . . . .
C6 C 0.5564(3) 0.25610(11) 0.26404(8) 0.0318 1.0000 Uani . . . . . .
C8 C 0.5582(3) 0.29839(13) 0.18657(8) 0.0419 1.0000 Uani . . . . . .
C10 C 0.3603(3) 0.23341(11) 0.20975(8) 0.0354 1.0000 Uani . . . . . .
C11 C 0.4214(3) 0.22694(11) 0.25381(8) 0.0323 1.0000 Uani . . . . . .
C12 C 0.2317(3) 0.19496(12) 0.21082(7) 0.0340 1.0000 Uani . . . . . .
C13 C 0.2275(3) 0.17058(11) 0.25469(8) 0.0316 1.0000 Uani . . . . . .
C14 C 0.1138(3) 0.12751(11) 0.26614(8) 0.0332 1.0000 Uani . . . . . .
C16 C 0.0112(3) 0.13940(12) 0.18996(8) 0.0386 1.0000 Uani . . . . . .
C18 C 0.1085(2) 0.09807(11) 0.31049(7) 0.0275 1.0000 Uani . . . . . .
C22 C 0.1028(3) 0.10542(11) 0.38759(8) 0.0325 1.0000 Uani . . . . . .
C23 C 0.1008(3) 0.14266(11) 0.42837(8) 0.0333 1.0000 Uani . . . . . .
C25 C -0.0122(3) 0.16637(11) 0.50225(8) 0.0341 1.0000 Uani . . . . . .
C27 C 0.2047(3) 0.21903(12) 0.47922(8) 0.0347 1.0000 Uani . . . . . .
C28 C 0.2096(3) 0.18734(12) 0.43768(8) 0.0342 1.0000 Uani . . . . . .
C29 C 0.4052(3) 0.24533(11) 0.43712(8) 0.0349 1.0000 Uani . . . . . .
C30 C 0.3383(3) 0.25658(12) 0.47861(8) 0.0374 1.0000 Uani . . . . . .
C32 C 0.5316(3) 0.32687(12) 0.49981(9) 0.0429 1.0000 Uani . . . . . .
C34 C 0.5398(3) 0.27190(12) 0.42676(8) 0.0345 1.0000 Uani . . . . . .
C35 C 0.6302(4) 0.34156(18) 0.15201(11) 0.0643 1.0000 Uani . . . . . .
C39 C -0.1082(3) 0.12329(13) 0.15701(9) 0.0448 1.0000 Uani . . . . . .
C43 C -0.1382(3) 0.15363(12) 0.53473(8) 0.0401 1.0000 Uani . . . . . .
C47 C 0.5911(4) 0.37350(14) 0.53376(11) 0.0503 1.0000 Uani . . . . . .
O2 O 0.4745(2) 0.11053(9) 0.35118(6) 0.0437 1.0000 Uani . . . . . .
O61 O 0.1284(10) 0.3657(4) 0.4046(3) 0.2042 1.0000 Uani . . . . . .
O65 O 0.1804(4) 0.0000 0.5000 0.0576 1.0000 Uani S T . . . .
C2 C 0.7776(3) 0.25266(12) 0.38830(9) 0.0371 1.0000 Uani . . . . . .
C3 C 0.8565(3) 0.24334(12) 0.34921(10) 0.0403 1.0000 Uani . . . . . .
C4 C 0.7844(3) 0.24252(12) 0.30872(9) 0.0382 1.0000 Uani . . . . . .
C7 C 0.6181(3) 0.29106(12) 0.22999(8) 0.0391 1.0000 Uani . . . . . .
C9 C 0.4291(3) 0.26707(12) 0.17674(8) 0.0391 1.0000 Uani . . . . . .
C15 C 0.0156(3) 0.11489(12) 0.23320(8) 0.0364 1.0000 Uani . . . . . .
C17 C 0.1250(3) 0.18048(11) 0.17862(8) 0.0363 1.0000 Uani . . . . . .
C19 C 0.0666(3) 0.03545(11) 0.31224(8) 0.0337 1.0000 Uani . . . . . .
C20 C 0.0501(3) 0.00848(11) 0.35375(9) 0.0400 1.0000 Uani . . . . . .
C21 C 0.0621(3) 0.04275(11) 0.39106(8) 0.0348 1.0000 Uani . . . . . .
C24 C -0.0052(3) 0.13492(12) 0.46084(8) 0.0351 1.0000 Uani . . . . . .
C26 C 0.0967(3) 0.20946(11) 0.51081(8) 0.0355 1.0000 Uani . . . . . .
C31 C 0.3970(3) 0.29698(12) 0.50991(8) 0.0398 1.0000 Uani . . . . . .
C33 C 0.5953(3) 0.31252(12) 0.45838(9) 0.0414 1.0000 Uani . . . . . .
H21 H 0.8238 0.2563 0.4168 0.0486 1.0000 Uiso R . . . . .
H31 H 0.9589 0.2365 0.3508 0.0542 1.0000 Uiso R . . . . .
H41 H 0.8362 0.2374 0.2813 0.0564 1.0000 Uiso R . . . . .
H71 H 0.7082 0.3110 0.2360 0.0481 1.0000 Uiso R . . . . .
H91 H 0.3867 0.2699 0.1477 0.0548 1.0000 Uiso R . . . . .
H151 H -0.0586 0.0862 0.2404 0.0494 1.0000 Uiso R . . . . .
H171 H 0.1294 0.1982 0.1495 0.0457 1.0000 Uiso R . . . . .
H191 H 0.0545 0.0127 0.2853 0.0426 1.0000 Uiso R . . . . .
H201 H 0.0287 -0.0339 0.3557 0.0487 1.0000 Uiso R . . . . .
H211 H 0.0439 0.0256 0.4199 0.0393 1.0000 Uiso R . . . . .
H241 H -0.0807 0.1065 0.4542 0.0394 1.0000 Uiso R . . . . .
H261 H 0.0946 0.2321 0.5380 0.0466 1.0000 Uiso R . . . . .
H311 H 0.3482 0.3053 0.5374 0.0478 1.0000 Uiso R . . . . .
H331 H 0.6846 0.3327 0.4517 0.0511 1.0000 Uiso R . . . . .
O1 O 0.2069(4) 0.28213(19) 0.34100(19) 0.1362 1.0000 Uani . . . . . .
H1 H 0.1787 0.3071 0.3635 0.1770 1.0000 Uiso R . . . . .
H2 H 0.2200 0.3164 0.3219 0.1770 1.0000 Uiso R . . . . .
C36 C 0.5664(10) 0.4022(3) 0.1558(3) 0.2072 1.0000 Uani . . . . . .
H361 H 0.6105 0.4291 0.1347 0.2027 1.0000 Uiso R . . . . .
H362 H 0.5681 0.4204 0.1847 0.2027 1.0000 Uiso R . . . . .
H363 H 0.4680 0.3946 0.1472 0.2027 1.0000 Uiso R . . . . .
C37 C 0.7857(7) 0.3452(3) 0.1555(2) 0.1247 1.0000 Uani . . . . . .
H371 H 0.8243 0.3729 0.1340 0.1386 1.0000 Uiso R . . . . .
H372 H 0.8074 0.3595 0.1849 0.1386 1.0000 Uiso R . . . . .
H373 H 0.8283 0.3061 0.1513 0.1386 1.0000 Uiso R . . . . .
C38 C 0.6259(6) 0.3074(3) 0.10443(13) 0.1083 1.0000 Uani . . . . . .
H381 H 0.6679 0.3327 0.0819 0.1246 1.0000 Uiso R . . . . .
H382 H 0.6806 0.2707 0.1069 0.1246 1.0000 Uiso R . . . . .
H383 H 0.5278 0.2980 0.0965 0.1246 1.0000 Uiso R . . . . .
C40 C -0.0956(4) 0.15259(17) 0.11136(10) 0.0583 1.0000 Uani . . . . . .
H401 H -0.1711 0.1400 0.0915 0.0810 1.0000 Uiso R . . . . .
H402 H -0.1037 0.1952 0.1167 0.0810 1.0000 Uiso R . . . . .
H403 H -0.0032 0.1439 0.0983 0.0810 1.0000 Uiso R . . . . .
C41 C -0.1035(6) 0.05255(15) 0.14767(15) 0.0864 1.0000 Uani . . . . . .
H411 H -0.1773 0.0419 0.1266 0.1017 1.0000 Uiso R . . . . .
H412 H -0.1215 0.0322 0.1753 0.1017 1.0000 Uiso R . . . . .
H413 H -0.0107 0.0406 0.1363 0.1017 1.0000 Uiso R . . . . .
C42 C -0.2572(5) 0.13875(19) 0.17601(12) 0.0664 1.0000 Uani . . . . . .
H421 H -0.3330 0.1281 0.1556 0.0866 1.0000 Uiso R . . . . .
H422 H -0.2574 0.1817 0.1806 0.0866 1.0000 Uiso R . . . . .
H423 H -0.2729 0.1186 0.2039 0.0866 1.0000 Uiso R . . . . .
C44 C -0.2862(4) 0.16607(15) 0.51189(10) 0.0512 1.0000 Uani . . . . . .
H441 H -0.3635 0.1579 0.5324 0.0578 1.0000 Uiso R . . . . .
H442 H -0.2890 0.2079 0.5033 0.0578 1.0000 Uiso R . . . . .
H443 H -0.2972 0.1411 0.4860 0.0578 1.0000 Uiso R . . . . .
C45 C -0.1280(4) 0.08552(15) 0.54955(11) 0.0574 1.0000 Uani . . . . . .
H451 H -0.2055 0.0762 0.5696 0.0747 1.0000 Uiso R . . . . .
H452 H -0.0370 0.0796 0.5643 0.0747 1.0000 Uiso R . . . . .
H453 H -0.1335 0.0595 0.5241 0.0747 1.0000 Uiso R . . . . .
C46 C -0.1302(4) 0.19238(16) 0.57686(9) 0.0525 1.0000 Uani . . . . . .
H461 H -0.2096 0.1840 0.5965 0.0702 1.0000 Uiso R . . . . .
H462 H -0.0408 0.1831 0.5916 0.0702 1.0000 Uiso R . . . . .
H463 H -0.1313 0.2344 0.5688 0.0702 1.0000 Uiso R . . . . .
C48 C 0.7343(7) 0.3944(3) 0.5203(2) 0.1259 1.0000 Uani . . . . . .
H481 H 0.7703 0.4237 0.5411 0.1472 1.0000 Uiso R . . . . .
H482 H 0.8006 0.3611 0.5184 0.1472 1.0000 Uiso R . . . . .
H483 H 0.7246 0.4129 0.4916 0.1472 1.0000 Uiso R . . . . .
C49 C 0.4838(6) 0.4265(2) 0.5393(2) 0.0984 1.0000 Uani . . . . . .
H491 H 0.5210 0.4555 0.5601 0.1291 1.0000 Uiso R . . . . .
H492 H 0.3935 0.4108 0.5501 0.1291 1.0000 Uiso R . . . . .
H493 H 0.4690 0.4456 0.5110 0.1291 1.0000 Uiso R . . . . .
C50 C 0.6032(6) 0.34444(19) 0.58053(13) 0.0750 1.0000 Uani . . . . . .
H501 H 0.6397 0.3740 0.6010 0.0923 1.0000 Uiso R . . . . .
H502 H 0.5100 0.3307 0.5904 0.0923 1.0000 Uiso R . . . . .
H503 H 0.6687 0.3108 0.5792 0.0923 1.0000 Uiso R . . . . .
C51 C 0.5412(6) 0.08139(19) 0.31356(12) 0.0758 1.0000 Uani . . . . . .
H511 H 0.5476 0.1093 0.2892 0.0974 1.0000 Uiso R . . . . .
H512 H 0.4852 0.0469 0.3047 0.0974 1.0000 Uiso R . . . . .
C52 C 0.6799(6) 0.0602(3) 0.3291(2) 0.1141 1.0000 Uani . . . . . .
H521 H 0.7509 0.0908 0.3230 0.1465 1.0000 Uiso R . . . . .
H522 H 0.7087 0.0229 0.3153 0.1465 1.0000 Uiso R . . . . .
C53 C 0.6639(6) 0.0523(3) 0.3778(2) 0.1195 1.0000 Uani . . . . . .
H531 H 0.7460 0.0668 0.3941 0.1386 1.0000 Uiso R . . . . .
H532 H 0.6476 0.0105 0.3848 0.1386 1.0000 Uiso R . . . . .
C54 C 0.5373(6) 0.0901(2) 0.39002(12) 0.0836 1.0000 Uani . . . . . .
H541 H 0.5641 0.1238 0.4084 0.1025 1.0000 Uiso R . . . . .
H542 H 0.4682 0.0655 0.4055 0.1025 1.0000 Uiso R . . . . .
C61 C 0.2589(10) 0.4109(4) 0.4167(3) 0.1402 1.0000 Uani . . . . . .
H611 H 0.3418 0.3894 0.4276 0.1705 1.0000 Uiso R . . . . .
H612 H 0.2859 0.4342 0.3911 0.1705 1.0000 Uiso R . . . . .
C62 C 0.1975(10) 0.4496(4) 0.4508(3) 0.1475 1.0000 Uani . . . . . .
H621 H 0.2724 0.4609 0.4713 0.1782 1.0000 Uiso R . . . . .
H622 H 0.1582 0.4852 0.4371 0.1782 1.0000 Uiso R . . . . .
C63 C 0.0894(12) 0.4204(5) 0.4747(3) 0.1660 1.0000 Uani . . . . . .
H631 H 0.1254 0.4047 0.5024 0.1820 1.0000 Uiso R . . . . .
H632 H 0.0105 0.4475 0.4805 0.1820 1.0000 Uiso R . . . . .
C64 C 0.0385(11) 0.3664(5) 0.4415(4) 0.1538 1.0000 Uani . . . . . .
H641 H 0.0446 0.3286 0.4571 0.1818 1.0000 Uiso R . . . . .
H642 H -0.0595 0.3731 0.4322 0.1818 1.0000 Uiso R . . . . .
C65 C 0.2735(4) 0.04625(18) 0.51824(16) 0.0724 1.0000 Uani . . . . . .
H651 H 0.2473 0.0534 0.5487 0.0910 1.0000 Uiso R . . . . .
H652 H 0.2575 0.0823 0.5012 0.0910 1.0000 Uiso R . . . . .
C66 C 0.4259(7) 0.0301(3) 0.5115(3) 0.1362 1.0000 Uani . . . . . .
H661 H 0.4642 0.0229 0.5407 0.1776 1.0000 Uiso R . . . . .
H662 H 0.4803 0.0616 0.4973 0.1776 1.0000 Uiso R . . . . .
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'
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'
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'
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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N1 . Co1 . N2 . 90.62(8) yes
N1 . Co1 . N3 . 176.38(7) yes
N2 . Co1 . N3 . 89.74(8) yes
N1 . Co1 . N4 . 90.34(9) yes
N2 . Co1 . N4 . 175.78(8) yes
N3 . Co1 . N4 . 89.55(8) yes
N1 . Co1 . O2 . 89.22(8) yes
N2 . Co1 . O2 . 91.78(7) yes
N3 . Co1 . O2 . 87.17(8) yes
N4 . Co1 . O2 . 92.35(8) yes
N1 . Co1 . O1 . 89.22(12) yes
N2 . Co1 . O1 . 87.70(15) yes
N3 . Co1 . O1 . 94.40(12) yes
N4 . Co1 . O1 . 88.20(16) yes
O2 . Co1 . O1 . 178.34(13) yes
Co1 . N1 . C1 . 116.98(16) yes
Co1 . N1 . C5 . 115.66(16) yes
C1 . N1 . C5 . 118.5(2) yes
Co1 . N2 . C11 . 125.42(17) yes
Co1 . N2 . C13 . 125.60(16) yes
C11 . N2 . C13 . 105.36(19) yes
Co1 . N3 . C18 . 116.15(15) yes
Co1 . N3 . C22 . 115.30(16) yes
C18 . N3 . C22 . 118.74(19) yes
Co1 . N4 . C28 . 126.32(17) yes
Co1 . N4 . C29 . 125.14(16) yes
C28 . N4 . C29 . 103.94(19) yes
N1 . C1 . C34 . 119.2(2) yes
N1 . C1 . C2 . 122.1(2) yes
C34 . C1 . C2 . 118.6(2) yes
N1 . C5 . C6 . 119.5(2) yes
N1 . C5 . C4 . 120.5(2) yes
C6 . C5 . C4 . 120.0(2) yes
C5 . C6 . C11 . 123.7(2) yes
C5 . C6 . C7 . 119.9(2) yes
C11 . C6 . C7 . 116.3(2) yes
C35 . C8 . C7 . 120.9(3) yes
C35 . C8 . C9 . 121.5(2) yes
C7 . C8 . C9 . 117.6(2) yes
C11 . C10 . C12 . 103.9(2) yes
C11 . C10 . C9 . 121.8(3) yes
C12 . C10 . C9 . 134.2(2) yes
C10 . C11 . C6 . 119.3(2) yes
C10 . C11 . N2 . 112.9(2) yes
C6 . C11 . N2 . 127.7(2) yes
C10 . C12 . C13 . 105.2(2) yes
C10 . C12 . C17 . 133.0(2) yes
C13 . C12 . C17 . 121.8(2) yes
C12 . C13 . N2 . 112.5(2) yes
C12 . C13 . C14 . 119.0(2) yes
N2 . C13 . C14 . 128.5(2) yes
C13 . C14 . C18 . 121.5(2) yes
C13 . C14 . C15 . 116.0(2) yes
C18 . C14 . C15 . 122.5(2) yes
C39 . C16 . C15 . 122.0(3) yes
C39 . C16 . C17 . 121.7(2) yes
C15 . C16 . C17 . 116.3(2) yes
C14 . C18 . N3 . 120.4(2) yes
C14 . C18 . C19 . 117.6(2) yes
N3 . C18 . C19 . 121.8(2) yes
N3 . C22 . C23 . 120.6(2) yes
N3 . C22 . C21 . 121.0(2) yes
C23 . C22 . C21 . 118.2(2) yes
C22 . C23 . C28 . 122.4(2) yes
C22 . C23 . C24 . 121.4(2) yes
C28 . C23 . C24 . 116.1(2) yes
C43 . C25 . C24 . 119.8(2) yes
C43 . C25 . C26 . 123.1(2) yes
C24 . C25 . C26 . 117.1(2) yes
C28 . C27 . C30 . 103.6(2) yes
C28 . C27 . C26 . 122.9(2) yes
C30 . C27 . C26 . 133.4(2) yes
C23 . C28 . C27 . 118.9(2) yes
C23 . C28 . N4 . 127.0(2) yes
C27 . C28 . N4 . 114.0(2) yes
N4 . C29 . C30 . 112.3(2) yes
N4 . C29 . C34 . 127.0(2) yes
C30 . C29 . C34 . 120.5(2) yes
C27 . C30 . C29 . 106.0(2) yes
C27 . C30 . C31 . 131.8(2) yes
C29 . C30 . C31 . 122.2(3) yes
C47 . C32 . C31 . 118.2(3) yes
C47 . C32 . C33 . 125.5(3) yes
C31 . C32 . C33 . 116.3(2) yes
C1 . C34 . C29 . 123.9(2) yes
C1 . C34 . C33 . 120.1(3) yes
C29 . C34 . C33 . 116.0(2) yes
C8 . C35 . C36 . 109.7(3) yes
C8 . C35 . C37 . 114.2(4) yes
C36 . C35 . C37 . 110.0(5) yes
C8 . C35 . C38 . 107.0(3) yes
C36 . C35 . C38 . 119.0(6) yes
C37 . C35 . C38 . 96.6(4) yes
C16 . C39 . C40 . 115.5(3) yes
C16 . C39 . C41 . 108.9(3) yes
C40 . C39 . C41 . 104.9(3) yes
C16 . C39 . C42 . 110.9(2) yes
C40 . C39 . C42 . 108.1(3) yes
C41 . C39 . C42 . 108.1(3) yes
C25 . C43 . C44 . 110.6(2) yes
C25 . C43 . C45 . 107.9(2) yes
C44 . C43 . C45 . 110.3(3) yes
C25 . C43 . C46 . 112.6(2) yes
C44 . C43 . C46 . 108.0(2) yes
C45 . C43 . C46 . 107.4(2) yes
C32 . C47 . C48 . 110.5(3) yes
C32 . C47 . C49 . 110.4(3) yes
C48 . C47 . C49 . 111.8(4) yes
C32 . C47 . C50 . 110.3(3) yes
C48 . C47 . C50 . 108.5(4) yes
C49 . C47 . C50 . 105.2(4) yes
Co1 . O2 . C51 . 124.05(18) yes
Co1 . O2 . C54 . 123.9(2) yes
C51 . O2 . C54 . 109.7(3) yes
C61 . O61 . C64 . 105.3(7) yes
C65 2_556 O65 . C65 . 106.9(4) yes
C1 . C2 . C3 . 118.5(2) yes
C1 . C2 . H21 . 119.5 no
C3 . C2 . H21 . 122.0 no
C2 . C3 . C4 . 119.3(3) yes
C2 . C3 . H31 . 119.7 no
C4 . C3 . H31 . 121.0 no
C5 . C4 . C3 . 120.0(3) yes
C5 . C4 . H41 . 118.9 no
C3 . C4 . H41 . 121.0 no
C8 . C7 . C6 . 124.9(3) yes
C8 . C7 . H71 . 117.2 no
C6 . C7 . H71 . 117.9 no
C8 . C9 . C10 . 119.9(2) yes
C8 . C9 . H91 . 120.3 no
C10 . C9 . H91 . 119.8 no
C16 . C15 . C14 . 127.4(3) yes
C16 . C15 . H151 . 116.3 no
C14 . C15 . H151 . 116.3 no
C16 . C17 . C12 . 119.5(2) yes
C16 . C17 . H171 . 120.5 no
C12 . C17 . H171 . 120.0 no
C18 . C19 . C20 . 118.3(2) yes
C18 . C19 . H191 . 120.4 no
C20 . C19 . H191 . 121.2 no
C19 . C20 . C21 . 119.5(2) yes
C19 . C20 . H201 . 119.7 no
C21 . C20 . H201 . 120.8 no
C22 . C21 . C20 . 119.9(2) yes
C22 . C21 . H211 . 119.4 no
C20 . C21 . H211 . 120.7 no
C25 . C24 . C23 . 125.6(3) yes
C25 . C24 . H241 . 117.9 no
C23 . C24 . H241 . 116.5 no
C25 . C26 . C27 . 119.3(2) yes
C25 . C26 . H261 . 119.6 no
C27 . C26 . H261 . 121.0 no
C32 . C31 . C30 . 118.9(2) yes
C32 . C31 . H311 . 119.9 no
C30 . C31 . H311 . 121.2 no
C32 . C33 . C34 . 126.0(3) yes
C32 . C33 . H331 . 116.1 no
C34 . C33 . H331 . 118.0 no
Co1 . O1 . H1 . 127.6 no
Co1 . O1 . H2 . 130.0 no
H1 . O1 . H2 . 90.1 no
C35 . C36 . H361 . 110.1 no
C35 . C36 . H362 . 116.5 no
H361 . C36 . H362 . 109.5 no
C35 . C36 . H363 . 101.5 no
H361 . C36 . H363 . 109.5 no
H362 . C36 . H363 . 109.5 no
C35 . C37 . H371 . 110.9 no
C35 . C37 . H372 . 107.1 no
H371 . C37 . H372 . 109.5 no
C35 . C37 . H373 . 110.4 no
H371 . C37 . H373 . 109.5 no
H372 . C37 . H373 . 109.5 no
C35 . C38 . H381 . 110.0 no
C35 . C38 . H382 . 108.3 no
H381 . C38 . H382 . 109.5 no
C35 . C38 . H383 . 110.0 no
H381 . C38 . H383 . 109.5 no
H382 . C38 . H383 . 109.5 no
C39 . C40 . H401 . 112.5 no
C39 . C40 . H402 . 105.2 no
H401 . C40 . H402 . 109.5 no
C39 . C40 . H403 . 110.6 no
H401 . C40 . H403 . 109.5 no
H402 . C40 . H403 . 109.5 no
C39 . C41 . H411 . 109.8 no
C39 . C41 . H412 . 107.6 no
H411 . C41 . H412 . 109.5 no
C39 . C41 . H413 . 111.0 no
H411 . C41 . H413 . 109.5 no
H412 . C41 . H413 . 109.5 no
C39 . C42 . H421 . 111.3 no
C39 . C42 . H422 . 106.0 no
H421 . C42 . H422 . 109.5 no
C39 . C42 . H423 . 111.0 no
H421 . C42 . H423 . 109.5 no
H422 . C42 . H423 . 109.5 no
C43 . C44 . H441 . 109.7 no
C43 . C44 . H442 . 108.2 no
H441 . C44 . H442 . 109.5 no
C43 . C44 . H443 . 110.4 no
H441 . C44 . H443 . 109.5 no
H442 . C44 . H443 . 109.5 no
C43 . C45 . H451 . 109.9 no
C43 . C45 . H452 . 108.4 no
H451 . C45 . H452 . 109.5 no
C43 . C45 . H453 . 110.2 no
H451 . C45 . H453 . 109.5 no
H452 . C45 . H453 . 109.5 no
C43 . C46 . H461 . 111.3 no
C43 . C46 . H462 . 107.7 no
H461 . C46 . H462 . 109.5 no
C43 . C46 . H463 . 109.4 no
H461 . C46 . H463 . 109.5 no
H462 . C46 . H463 . 109.5 no
C47 . C48 . H481 . 110.3 no
C47 . C48 . H482 . 110.6 no
H481 . C48 . H482 . 109.5 no
C47 . C48 . H483 . 107.4 no
H481 . C48 . H483 . 109.5 no
H482 . C48 . H483 . 109.5 no
C47 . C49 . H491 . 110.4 no
C47 . C49 . H492 . 108.8 no
H491 . C49 . H492 . 109.5 no
C47 . C49 . H493 . 109.2 no
H491 . C49 . H493 . 109.5 no
H492 . C49 . H493 . 109.5 no
C47 . C50 . H501 . 109.0 no
C47 . C50 . H502 . 110.2 no
H501 . C50 . H502 . 109.5 no
C47 . C50 . H503 . 109.1 no
H501 . C50 . H503 . 109.5 no
H502 . C50 . H503 . 109.5 no
O2 . C51 . H511 . 109.7 no
O2 . C51 . H512 . 110.0 no
H511 . C51 . H512 . 109.5 no
O2 . C51 . C52 . 105.8(4) yes
H511 . C51 . C52 . 113.6 no
H512 . C51 . C52 . 108.2 no
C51 . C52 . H521 . 108.5 no
C51 . C52 . H522 . 112.7 no
H521 . C52 . H522 . 109.5 no
C51 . C52 . C53 . 105.6(4) yes
H521 . C52 . C53 . 109.8 no
H522 . C52 . C53 . 110.6 no
C52 . C53 . H531 . 112.8 no
C52 . C53 . H532 . 110.2 no
H531 . C53 . H532 . 109.5 no
C52 . C53 . C54 . 104.9(4) yes
H531 . C53 . C54 . 108.0 no
H532 . C53 . C54 . 111.4 no
C53 . C54 . O2 . 107.8(4) yes
C53 . C54 . H541 . 112.1 no
O2 . C54 . H541 . 110.0 no
C53 . C54 . H542 . 109.0 no
O2 . C54 . H542 . 108.4 no
H541 . C54 . H542 . 109.5 no
O61 . C61 . H611 . 111.6 no
O61 . C61 . H612 . 110.4 no
H611 . C61 . H612 . 109.5 no
O61 . C61 . C62 . 103.4(7) yes
H611 . C61 . C62 . 111.2 no
H612 . C61 . C62 . 110.6 no
C61 . C62 . H621 . 109.0 no
C61 . C62 . H622 . 109.2 no
H621 . C62 . H622 . 109.5 no
C61 . C62 . C63 . 111.9(9) yes
H621 . C62 . C63 . 108.0 no
H622 . C62 . C63 . 109.2 no
C62 . C63 . H631 . 111.5 no
C62 . C63 . H632 . 110.5 no
H631 . C63 . H632 . 109.5 no
C62 . C63 . C64 . 103.3(8) yes
H631 . C63 . C64 . 111.4 no
H632 . C63 . C64 . 110.5 no
C63 . C64 . O61 . 109.0(8) yes
C63 . C64 . H641 . 108.7 no
O61 . C64 . H641 . 110.3 no
C63 . C64 . H642 . 109.7 no
O61 . C64 . H642 . 109.6 no
H641 . C64 . H642 . 109.5 no
O65 . C65 . H651 . 109.1 no
O65 . C65 . H652 . 107.1 no
H651 . C65 . H652 . 109.5 no
O65 . C65 . C66 . 110.3(3) yes
H651 . C65 . C66 . 114.4 no
H652 . C65 . C66 . 106.1 no
C66 2_556 C66 . C65 . 106.2(2) yes
C66 2_556 C66 . H661 . 106.0 no
C65 . C66 . H661 . 105.6 no
C66 2_556 C66 . H662 . 116.0 no
C65 . C66 . H662 . 112.8 no
H661 . C66 . H662 . 109.5 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Co1 . N1 . 2.322(2) yes
Co1 . N2 . 1.9502(19) yes
Co1 . N3 . 2.3497(19) yes
Co1 . N4 . 1.9343(19) yes
Co1 . O2 . 2.2230(18) yes
Co1 . O1 . 2.271(4) yes
N1 . C1 . 1.348(3) yes
N1 . C5 . 1.359(3) yes
N2 . C11 . 1.349(3) yes
N2 . C13 . 1.369(3) yes
N3 . C18 . 1.337(3) yes
N3 . C22 . 1.336(3) yes
N4 . C28 . 1.376(3) yes
N4 . C29 . 1.408(3) yes
C1 . C34 . 1.484(4) yes
C1 . C2 . 1.415(4) yes
C5 . C6 . 1.463(3) yes
C5 . C4 . 1.414(4) yes
C6 . C11 . 1.422(4) yes
C6 . C7 . 1.390(4) yes
C8 . C35 . 1.544(4) yes
C8 . C7 . 1.412(4) yes
C8 . C9 . 1.396(4) yes
C10 . C11 . 1.432(3) yes
C10 . C12 . 1.447(4) yes
C10 . C9 . 1.379(3) yes
C12 . C13 . 1.411(3) yes
C12 . C17 . 1.404(3) yes
C13 . C14 . 1.444(4) yes
C14 . C18 . 1.469(3) yes
C14 . C15 . 1.358(4) yes
C16 . C39 . 1.510(4) yes
C16 . C15 . 1.394(3) yes
C16 . C17 . 1.416(4) yes
C18 . C19 . 1.424(3) yes
C22 . C23 . 1.462(3) yes
C22 . C21 . 1.425(3) yes
C23 . C28 . 1.423(4) yes
C23 . C24 . 1.379(4) yes
C25 . C43 . 1.530(4) yes
C25 . C24 . 1.413(3) yes
C25 . C26 . 1.395(4) yes
C27 . C28 . 1.418(3) yes
C27 . C30 . 1.473(4) yes
C27 . C26 . 1.380(4) yes
C29 . C30 . 1.400(3) yes
C29 . C34 . 1.396(4) yes
C30 . C31 . 1.392(4) yes
C32 . C47 . 1.536(4) yes
C32 . C31 . 1.426(4) yes
C32 . C33 . 1.399(4) yes
C34 . C33 . 1.391(4) yes
C35 . C36 . 1.455(6) yes
C35 . C37 . 1.429(8) yes
C35 . C38 . 1.601(6) yes
C39 . C40 . 1.506(4) yes
C39 . C41 . 1.574(4) yes
C39 . C42 . 1.514(5) yes
C43 . C44 . 1.539(5) yes
C43 . C45 . 1.557(4) yes
C43 . C46 . 1.516(4) yes
C47 . C48 . 1.445(6) yes
C47 . C49 . 1.528(6) yes
C47 . C50 . 1.534(5) yes
O2 . C51 . 1.425(4) yes
O2 . C54 . 1.366(4) yes
O61 . C61 . 1.591(11) yes
O61 . C64 . 1.370(10) yes
O65 . C65 2_556 1.430(4) yes
O65 . C65 . 1.430(4) yes
C2 . C3 . 1.384(4) yes
C2 . H21 . 0.950 no
C3 . C4 . 1.373(4) yes
C3 . H31 . 0.950 no
C4 . H41 . 0.950 no
C7 . H71 . 0.950 no
C9 . H91 . 0.950 no
C15 . H151 . 0.950 no
C17 . H171 . 0.950 no
C19 . C20 . 1.377(4) yes
C19 . H191 . 0.950 no
C20 . C21 . 1.344(4) yes
C20 . H201 . 0.950 no
C21 . H211 . 0.950 no
C24 . H241 . 0.950 no
C26 . H261 . 0.950 no
C31 . H311 . 0.950 no
C33 . H331 . 0.950 no
O1 . H1 . 0.902 no
O1 . H2 . 0.950 no
C36 . H361 . 0.950 no
C36 . H362 . 0.950 no
C36 . H363 . 0.950 no
C37 . H371 . 0.950 no
C37 . H372 . 0.950 no
C37 . H373 . 0.950 no
C38 . H381 . 0.950 no
C38 . H382 . 0.950 no
C38 . H383 . 0.950 no
C40 . H401 . 0.950 no
C40 . H402 . 0.950 no
C40 . H403 . 0.950 no
C41 . H411 . 0.950 no
C41 . H412 . 0.950 no
C41 . H413 . 0.950 no
C42 . H421 . 0.950 no
C42 . H422 . 0.950 no
C42 . H423 . 0.950 no
C44 . H441 . 0.950 no
C44 . H442 . 0.950 no
C44 . H443 . 0.950 no
C45 . H451 . 0.950 no
C45 . H452 . 0.950 no
C45 . H453 . 0.950 no
C46 . H461 . 0.950 no
C46 . H462 . 0.950 no
C46 . H463 . 0.950 no
C48 . H481 . 0.950 no
C48 . H482 . 0.950 no
C48 . H483 . 0.950 no
C49 . H491 . 0.950 no
C49 . H492 . 0.950 no
C49 . H493 . 0.950 no
C50 . H501 . 0.950 no
C50 . H502 . 0.950 no
C50 . H503 . 0.950 no
C51 . H511 . 0.950 no
C51 . H512 . 0.950 no
C51 . C52 . 1.428(7) yes
C52 . H521 . 0.950 no
C52 . H522 . 0.950 no
C52 . C53 . 1.466(8) yes
C53 . H531 . 0.950 no
C53 . H532 . 0.950 no
C53 . C54 . 1.469(7) yes
C54 . H541 . 0.950 no
C54 . H542 . 0.950 no
C61 . H611 . 0.950 no
C61 . H612 . 0.950 no
C61 . C62 . 1.437(10) yes
C62 . H621 . 0.950 no
C62 . H622 . 0.950 no
C62 . C63 . 1.375(11) yes
C63 . H631 . 0.950 no
C63 . H632 . 0.950 no
C63 . C64 . 1.611(13) yes
C64 . H641 . 0.950 no
C64 . H642 . 0.950 no
C65 . H651 . 0.950 no
C65 . H652 . 0.950 no
C65 . C66 . 1.452(7) yes
C66 . C66 2_556 1.485(10) yes
C66 . H661 . 0.950 no
C66 . H662 . 0.950 no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_site_symmetry_D
_geom_hbond_atom_site_label_H
_geom_hbond_site_symmetry_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
O1 . H1 . O61 . 173 0.90 1.83 2.728(2) yes
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.048 0.936 0.206 293 46 ' '
2 -0.033 0.436 0.294 293 46 ' '
3 -0.095 0.564 0.706 293 46 ' '
4 -0.023 0.064 0.794 293 46 ' '
