#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/32/7203269.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_7203269
loop_
_publ_author_name
'Galloway, Kyle W.'
'Parkin, Andrew'
'Harte, Suzanne M.'
'Ferguson, Alan'
'Murrie, Mark'
_publ_section_title
;
 Tuning the structural motif by tuning the countercation size: from
 double salts to a 1-D coordination polymer
;
_journal_issue                   4
_journal_name_full               CrystEngComm
_journal_page_first              346
_journal_paper_doi               10.1039/b600447d
_journal_volume                  8
_journal_year                    2006
_chemical_formula_moiety         'C22 H49 Co1 N1 O11'
_chemical_formula_sum            'C22 H49 Co N O11'
_chemical_formula_weight         562.57
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             05-11-10
_audit_creation_method           CRYSTALS_ver_12.39
_cell_angle_alpha                90
_cell_angle_beta                 101.7390(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   15.2597(4)
_cell_length_b                   23.4134(6)
_cell_length_c                   16.9043(3)
_cell_measurement_reflns_used    53433
_cell_measurement_temperature    100
_cell_measurement_theta_max      28
_cell_measurement_theta_min      1
_cell_volume                     5913.3(2)
_computing_cell_refinement       'Denzo/Scalepack (Otwinowski & Minor, 1996)'
_computing_data_collection       'COLLECT (Nonius BV, 1997)'
_computing_data_reduction        'Denzo/Scalepack (Otwinowski & Minor, 1996)'
_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      100
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_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  0.069
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            67294
_diffrn_reflns_theta_full        26.928
_diffrn_reflns_theta_max         27.477
_diffrn_reflns_theta_min         1.507
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.632
_exptl_absorpt_correction_T_max  0.89
_exptl_absorpt_correction_T_min  0.69
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SORTAV (Blessing)'
_exptl_crystal_colour            'pale pink'
_exptl_crystal_density_diffrn    1.264
_exptl_crystal_description       rod
_exptl_crystal_F_000             2424
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         2.47
_refine_diff_density_min         -1.41
_refine_ls_extinction_coef       40(40)
_refine_ls_extinction_method
'Larson 1970 Crystallographic Computing eq 22'
_refine_ls_goodness_of_fit_ref   0.8225
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     674
_refine_ls_number_reflns         13430
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.1341
_refine_ls_R_factor_gt           0.0540
_refine_ls_shift/su_max          0.000876
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
p=P(6)*max(Fo²,0) + (1-P(6))Fc²
Method = SHELXL 97 (Sheldrick, 1997)
W = 1. / [Sigma²(F*)+(P(1)p)²+P(2)p+P(4)+P(5)Sin(theta) ]
P(i) are:
0.597E-01 0.00 0.00 0.00 0.00 0.333
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1520
_refine_ls_wR_factor_gt          0.1338
_refine_ls_wR_factor_ref         0.1520
_reflns_limit_h_max              19
_reflns_limit_h_min              -19
_reflns_limit_k_max              30
_reflns_limit_k_min              0
_reflns_limit_l_max              21
_reflns_limit_l_min              0
_reflns_number_gt                6106
_reflns_number_total             13430
_reflns_threshold_expression     I>2.00u(I)
_oxford_diffrn_Wilson_B_factor   1.23
_oxford_diffrn_Wilson_scale      66.90
_oxford_refine_ls_scale          0.13271(6)
_oxford_structure_analysis_title 'import in P 21/n'
_cod_data_source_file            b600447d.txt
_cod_data_source_block           3
_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_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 1 21/n 1 '
_cod_original_formula_sum        'C22 H49 Co1 N1 O11'
_cod_database_code               7203269
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
-x+1/2,y+1/2,-z+1/2
x+1/2,-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 0.5000 0.0000 0.5000 0.0154 1.0000 Uani S . . . . .
O2 O 0.63156(18) -0.02507(13) 0.52597(15) 0.0216 1.0000 Uani . . . . . .
C3 C 0.6843(3) -0.03421(19) 0.4771(2) 0.0232 1.0000 Uani . . . . . .
C4 C 0.7839(3) -0.0408(2) 0.5152(2) 0.0254 1.0000 Uani . . . . . .
C5 C 0.8066(3) -0.02431(19) 0.6051(2) 0.0207 1.0000 Uani . . . . . .
O6 O 0.75279(18) -0.05875(12) 0.64808(16) 0.0178 1.0000 Uani D . . . . .
Co7 Co 0.74558(4) -0.00975(2) 0.75209(3) 0.0152 1.0000 Uani . . . . . .
O8 O 0.76054(18) -0.07554(12) 0.83972(16) 0.0167 1.0000 Uani D . . . . .
C9 C 0.7037(3) -0.05883(18) 0.8954(2) 0.0174 1.0000 Uani . . . . . .
C10 C 0.7398(3) -0.08722(18) 0.9775(2) 0.0182 1.0000 Uani . . . . . .
C11 C 0.8370(3) -0.07210(18) 1.0138(2) 0.0169 1.0000 Uani . . . . . .
O12 O 0.87973(18) -0.04545(12) 0.96715(15) 0.0190 1.0000 Uani . . . . . .
Co13 Co 1.0000 0.0000 1.0000 0.0164 1.0000 Uani S . . . . .
O14 O 0.95614(19) 0.05711(13) 0.90064(17) 0.0203 1.0000 Uani D . . . . .
O15 O 1.0588(2) -0.04858(13) 0.92383(17) 0.0221 1.0000 Uani D . . . . .
O16 O 0.86955(18) -0.08770(12) 1.08365(16) 0.0208 1.0000 Uani . . . . . .
C17 C 0.7054(3) 0.00682(18) 0.9056(2) 0.0169 1.0000 Uani . . . . . .
O18 O 0.73230(18) 0.03613(11) 0.85072(15) 0.0172 1.0000 Uani . . . . . .
O19 O 0.68149(19) 0.02713(12) 0.96525(15) 0.0211 1.0000 Uani . . . . . .
C20 C 0.6094(3) -0.08042(18) 0.8565(2) 0.0194 1.0000 Uani . . . . . .
C21 C 0.5734(3) -0.06979(18) 0.7660(2) 0.0178 1.0000 Uani . . . . . .
O22 O 0.61188(18) -0.03136(12) 0.73032(16) 0.0184 1.0000 Uani . . . . . .
O23 O 0.50790(18) -0.09713(12) 0.73216(16) 0.0207 1.0000 Uani . . . . . .
O24 O 0.74511(19) 0.05344(12) 0.66954(16) 0.0209 1.0000 Uani . . . . . .
C25 C 0.7878(3) 0.03989(19) 0.6149(2) 0.0207 1.0000 Uani . . . . . .
O26 O 0.8138(2) 0.07382(14) 0.56873(18) 0.0335 1.0000 Uani . . . . . .
O27 O 0.88425(18) -0.01090(12) 0.77323(16) 0.0208 1.0000 Uani . . . . . .
C28 C 0.9312(3) -0.03943(19) 0.7325(2) 0.0194 1.0000 Uani . . . . . .
C29 C 0.9035(3) -0.0400(2) 0.6406(2) 0.0243 1.0000 Uani . . . . . .
O30 O 0.99983(19) -0.06607(13) 0.76339(16) 0.0248 1.0000 Uani . . . . . .
O31 O 0.66066(19) -0.03965(14) 0.40228(16) 0.0310 1.0000 Uani . . . . . .
O32 O 0.51717(19) 0.04098(13) 0.61547(16) 0.0190 1.0000 Uani D . . . . .
O33 O 0.4685(2) -0.07394(13) 0.55957(16) 0.0229 1.0000 Uani D . . . . .
N34 N -0.2649(2) 0.03834(14) 0.22703(18) 0.0176 1.0000 Uani . . . . . .
C35 C -0.1862(3) -0.00160(18) 0.2268(2) 0.0210 1.0000 Uani . . . . . .
C36 C -0.1586(3) -0.03798(18) 0.3020(2) 0.0226 1.0000 Uani . . . . . .
C37 C -0.0875(3) -0.08136(18) 0.2901(2) 0.0227 1.0000 Uani . . . . . .
C38 C -0.0550(3) -0.1177(2) 0.3656(3) 0.0361 1.0000 Uani . . . . . .
C39 C -0.2711(3) 0.07738(18) 0.1539(2) 0.0208 1.0000 Uani . . . . . .
C40 C -0.3499(3) 0.11918(19) 0.1407(2) 0.0248 1.0000 Uani . . . . . .
C41 C -0.3346(3) 0.16881(19) 0.0878(3) 0.0323 1.0000 Uani . . . . . .
C42 C -0.4114(4) 0.2113(2) 0.0759(3) 0.0392 1.0000 Uani . . . . . .
C43 C -0.3508(3) 0.00468(18) 0.2240(2) 0.0207 1.0000 Uani . . . . . .
C44 C -0.3793(3) -0.03583(19) 0.1526(3) 0.0262 1.0000 Uani . . . . . .
C45 C -0.4612(3) -0.0692(2) 0.1627(3) 0.0335 1.0000 Uani . . . . . .
C46 C -0.4924(4) -0.1112(2) 0.0938(3) 0.0431 1.0000 Uani . . . . . .
C47 C -0.2502(3) 0.07273(18) 0.3045(2) 0.0199 1.0000 Uani . . . . . .
C48 C -0.1701(3) 0.11381(18) 0.3165(2) 0.0229 1.0000 Uani . . . . . .
C49 C -0.1430(3) 0.1310(2) 0.4059(2) 0.0278 1.0000 Uani . . . . . .
C50 C -0.0678(3) 0.1745(2) 0.4200(3) 0.0357 1.0000 Uani . . . . . .
N51 N 0.4685(2) 0.25429(15) 0.3812(2) 0.0276 1.0000 Uani . . . . . .
C52 C 0.4145(3) 0.28601(18) 0.3086(2) 0.0254 1.0000 Uani . . . . . .
C53 C 0.3955(3) 0.25094(19) 0.2301(3) 0.0352 1.0000 Uani . . . . . .
C54 C 0.3362(3) 0.28372(19) 0.1620(3) 0.0312 1.0000 Uani . . . . . .
C55 C 0.3218(3) 0.2513(2) 0.0833(3) 0.0418 1.0000 Uani . . . . . .
C56 C 0.5545(3) 0.23046(19) 0.3636(3) 0.0279 1.0000 Uani . . . . . .
C57 C 0.6124(3) 0.27493(19) 0.3335(3) 0.0270 1.0000 Uani . . . . . .
C58 C 0.7019(3) 0.2490(2) 0.3236(3) 0.0365 1.0000 Uani . . . . . .
C59 C 0.7604(3) 0.2911(2) 0.2899(3) 0.0477 1.0000 Uani . . . . . .
C60 C 0.4886(3) 0.29739(19) 0.4506(3) 0.0283 1.0000 Uani . . . . . .
C61 C 0.5509(4) 0.2760(2) 0.5265(3) 0.0380 1.0000 Uani . . . . . .
C62 C 0.5484(4) 0.3149(2) 0.5997(3) 0.0417 1.0000 Uani . . . . . .
C63 C 0.4659(5) 0.3022(4) 0.6349(5) 0.103(3) 1.0000 Uiso . . . . . .
C64 C 0.4142(4) 0.2039(2) 0.4040(3) 0.0387 1.0000 Uani . . . . . .
C65 C 0.3185(4) 0.2167(2) 0.4179(3) 0.0467 1.0000 Uani . . . . . .
C66 C 0.2445(5) 0.2093(4) 0.3410(5) 0.099(3) 1.0000 Uiso . . . . . .
O68 O 0.6645(2) 0.14299(14) 0.51511(19) 0.0297 1.0000 Uani D . . . . .
O69 O 0.3198(2) 0.38398(14) 0.47691(19) 0.0261 1.0000 Uani D . . . . .
O70 O 0.7166(3) 0.14267(15) 0.77361(19) 0.0361 1.0000 Uani D . . . . .
O71 O 0.5705(2) 0.15604(14) 0.6410(2) 0.0359 1.0000 Uani D . . . . .
H41 H 0.8017 -0.0815 0.5095 0.0500 1.0000 Uiso R . . . . .
H42 H 0.8189 -0.0155 0.4854 0.0500 1.0000 Uiso R . . . . .
H101 H 0.7017 -0.0748 1.0161 0.0500 1.0000 Uiso R . . . . .
H102 H 0.7355 -0.1296 0.9704 0.0500 1.0000 Uiso R . . . . .
H201 H 0.6087 -0.1226 0.8652 0.0500 1.0000 Uiso R . . . . .
H202 H 0.5668 -0.0616 0.8861 0.0500 1.0000 Uiso R . . . . .
H291 H 0.9423 -0.0119 0.6194 0.0500 1.0000 Uiso R . . . . .
H292 H 0.9148 -0.0792 0.6214 0.0500 1.0000 Uiso R . . . . .
H351 H -0.2025 -0.0279 0.1794 0.0269 1.0000 Uiso R . . . . .
H352 H -0.1337 0.0223 0.2204 0.0500 1.0000 Uiso R . . . . .
H361 H -0.2123 -0.0584 0.3135 0.0500 1.0000 Uiso R . . . . .
H362 H -0.1330 -0.0128 0.3487 0.0500 1.0000 Uiso R . . . . .
H371 H -0.1143 -0.1074 0.2447 0.0500 1.0000 Uiso R . . . . .
H372 H -0.0352 -0.0608 0.2761 0.0500 1.0000 Uiso R . . . . .
H381 H -0.0092 -0.1459 0.3558 0.0500 1.0000 Uiso R . . . . .
H382 H -0.1070 -0.1385 0.3798 0.0500 1.0000 Uiso R . . . . .
H383 H -0.0279 -0.0919 0.4112 0.0500 1.0000 Uiso R . . . . .
H391 H -0.2147 0.1002 0.1610 0.0500 1.0000 Uiso R . . . . .
H392 H -0.2768 0.0529 0.1046 0.0500 1.0000 Uiso R . . . . .
H401 H -0.3574 0.1342 0.1943 0.0500 1.0000 Uiso R . . . . .
H402 H -0.4055 0.0985 0.1142 0.0500 1.0000 Uiso R . . . . .
H411 H -0.2776 0.1883 0.1135 0.0500 1.0000 Uiso R . . . . .
H412 H -0.3292 0.1537 0.0337 0.0500 1.0000 Uiso R . . . . .
H421 H -0.3989 0.2434 0.0408 0.0500 1.0000 Uiso R . . . . .
H422 H -0.4169 0.2267 0.1299 0.0500 1.0000 Uiso R . . . . .
H423 H -0.4685 0.1921 0.0501 0.0500 1.0000 Uiso R . . . . .
H431 H -0.4004 0.0328 0.2227 0.0500 1.0000 Uiso R . . . . .
H432 H -0.3435 -0.0187 0.2744 0.0500 1.0000 Uiso R . . . . .
H441 H -0.3931 -0.0132 0.1014 0.0500 1.0000 Uiso R . . . . .
H442 H -0.3293 -0.0630 0.1503 0.0500 1.0000 Uiso R . . . . .
H451 H -0.5108 -0.0416 0.1642 0.0500 1.0000 Uiso R . . . . .
H452 H -0.4470 -0.0907 0.2149 0.0500 1.0000 Uiso R . . . . .
H461 H -0.5467 -0.1320 0.1030 0.0500 1.0000 Uiso R . . . . .
H462 H -0.5072 -0.0901 0.0413 0.0500 1.0000 Uiso R . . . . .
H463 H -0.4434 -0.1392 0.0921 0.0500 1.0000 Uiso R . . . . .
H471 H -0.3053 0.0959 0.3045 0.0500 1.0000 Uiso R . . . . .
H472 H -0.2408 0.0454 0.3510 0.0500 1.0000 Uiso R . . . . .
H481 H -0.1867 0.1488 0.2829 0.0500 1.0000 Uiso R . . . . .
H482 H -0.1187 0.0943 0.2994 0.0500 1.0000 Uiso R . . . . .
H491 H -0.1961 0.1479 0.4235 0.0500 1.0000 Uiso R . . . . .
H492 H -0.1231 0.0960 0.4388 0.0500 1.0000 Uiso R . . . . .
H501 H -0.0519 0.1846 0.4787 0.0500 1.0000 Uiso R . . . . .
H502 H -0.0874 0.2096 0.3876 0.0500 1.0000 Uiso R . . . . .
H503 H -0.0144 0.1577 0.4028 0.0500 1.0000 Uiso R . . . . .
H521 H 0.4493 0.3207 0.2991 0.0500 1.0000 Uiso R . . . . .
H522 H 0.3560 0.2980 0.3212 0.0500 1.0000 Uiso R . . . . .
H531 H 0.4533 0.2416 0.2138 0.0500 1.0000 Uiso R . . . . .
H532 H 0.3645 0.2147 0.2398 0.0500 1.0000 Uiso R . . . . .
H541 H 0.3653 0.3212 0.1552 0.0500 1.0000 Uiso R . . . . .
H542 H 0.2769 0.2906 0.1767 0.0500 1.0000 Uiso R . . . . .
H551 H 0.2827 0.2739 0.0397 0.0500 1.0000 Uiso R . . . . .
H552 H 0.3810 0.2445 0.0683 0.0500 1.0000 Uiso R . . . . .
H553 H 0.2926 0.2139 0.0899 0.0500 1.0000 Uiso R . . . . .
H561 H 0.5893 0.2132 0.4144 0.0500 1.0000 Uiso R . . . . .
H562 H 0.5392 0.2002 0.3213 0.0500 1.0000 Uiso R . . . . .
H571 H 0.6245 0.3070 0.3734 0.0500 1.0000 Uiso R . . . . .
H572 H 0.5806 0.2900 0.2800 0.0500 1.0000 Uiso R . . . . .
H581 H 0.7350 0.2360 0.3778 0.0500 1.0000 Uiso R . . . . .
H582 H 0.6893 0.2155 0.2864 0.0500 1.0000 Uiso R . . . . .
H591 H 0.8178 0.2724 0.2847 0.0500 1.0000 Uiso R . . . . .
H592 H 0.7736 0.3247 0.3270 0.0500 1.0000 Uiso R . . . . .
H593 H 0.7278 0.3042 0.2356 0.0500 1.0000 Uiso R . . . . .
H601 H 0.5157 0.3323 0.4312 0.0500 1.0000 Uiso R . . . . .
H602 H 0.4305 0.3077 0.4656 0.0500 1.0000 Uiso R . . . . .
H611 H 0.6133 0.2751 0.5166 0.0500 1.0000 Uiso R . . . . .
H612 H 0.5327 0.2367 0.5394 0.0500 1.0000 Uiso R . . . . .
H621 H 0.6035 0.3091 0.6424 0.0500 1.0000 Uiso R . . . . .
H622 H 0.5456 0.3555 0.5810 0.0500 1.0000 Uiso R . . . . .
H631 H 0.4648 0.3284 0.6815 0.0500 1.0000 Uiso R . . . . .
H632 H 0.4684 0.2617 0.6539 0.0500 1.0000 Uiso R . . . . .
H633 H 0.4105 0.3082 0.5925 0.0500 1.0000 Uiso R . . . . .
H641 H 0.4495 0.1859 0.4541 0.0500 1.0000 Uiso R . . . . .
H642 H 0.4069 0.1759 0.3584 0.0500 1.0000 Uiso R . . . . .
H651 H 0.3178 0.2576 0.4347 0.0500 1.0000 Uiso R . . . . .
H652 H 0.3061 0.1917 0.4624 0.0500 1.0000 Uiso R . . . . .
H21 H 0.274(2) 0.4052(18) 0.473(3) 0.0500 1.0000 Uiso D . . . . .
H43 H 0.7141(17) 0.126(2) 0.528(3) 0.0500 1.0000 Uiso D . . . . .
H51 H 0.350(3) 0.400(2) 0.446(2) 0.0500 1.0000 Uiso D . . . . .
H94 H 0.636(3) 0.150(2) 0.552(2) 0.0500 1.0000 Uiso D . . . . .
H28 H 0.709(3) 0.148(2) 0.8216(12) 0.0500 1.0000 Uiso D . . . . .
H30 H 0.485(3) -0.069(2) 0.6102(6) 0.0500 1.0000 Uiso D . . . . .
H36 H 0.548(3) 0.0228(19) 0.655(2) 0.0500 1.0000 Uiso D . . . . .
H46 H 0.4169(15) -0.084(2) 0.534(3) 0.0500 1.0000 Uiso D . . . . .
H49 H 0.4625(10) 0.040(2) 0.619(3) 0.0500 1.0000 Uiso D . . . . .
H62 H 0.735(3) 0.1236(19) 0.738(2) 0.0500 1.0000 Uiso D . . . . .
C671 C 0.1549(6) 0.2193(5) 0.3721(6) 0.156(4) 1.0000 Uiso . . . . . .
H661 H 0.2508 0.2388 0.2998 0.0500 1.0000 Uiso R . . . . .
H662 H 0.2474 0.1704 0.3173 0.0500 1.0000 Uiso R . . . . .
H672 H 0.1028 0.2153 0.3258 0.0500 1.0000 Uiso R . . . . .
H673 H 0.1541 0.2582 0.3963 0.0500 1.0000 Uiso R . . . . .
H674 H 0.1507 0.1898 0.4139 0.0500 1.0000 Uiso R . . . . .
H6 H 1.033(3) -0.053(2) 0.8748(10) 0.0500 1.0000 Uiso D . . . . .
H13 H 0.936(3) 0.0390(19) 0.8571(17) 0.0500 1.0000 Uiso D . . . . .
H14 H 1.095(3) -0.0724(16) 0.951(3) 0.0500 1.0000 Uiso D . . . . .
H19 H 0.557(3) 0.1209(6) 0.641(3) 0.0500 1.0000 Uiso D . . . . .
H31 H 1.0087(14) 0.070(2) 0.903(3) 0.0500 1.0000 Uiso D . . . . .
H70 H 0.610(3) 0.156(2) 0.6846(17) 0.0500 1.0000 Uiso D . . . . .
H100 H 0.6973(8) -0.057(2) 0.627(3) 0.0500 1.0000 Uiso D . . . . .
H200 H 0.8117(15) -0.063(2) 0.862(3) 0.0500 1.0000 Uiso D . . . . .
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'
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'
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'
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_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O32 2_656 Co1 . O33 2_656 85.99(11) yes
O32 2_656 Co1 . O2 2_656 90.01(11) yes
O33 2_656 Co1 . O2 2_656 88.33(12) yes
O32 2_656 Co1 . O2 . 89.99(11) yes
O33 2_656 Co1 . O2 . 91.67(12) yes
O2 2_656 Co1 . O2 . 179.994 yes
O32 2_656 Co1 . O32 . 179.995 yes
O33 2_656 Co1 . O32 . 94.01(11) yes
O2 2_656 Co1 . O32 . 89.99(11) yes
O2 . Co1 . O32 . 90.01(11) yes
O32 2_656 Co1 . O33 . 94.01(11) yes
O33 2_656 Co1 . O33 . 179.995 yes
O2 2_656 Co1 . O33 . 91.67(12) yes
O2 . Co1 . O33 . 88.33(12) yes
O32 . Co1 . O33 . 85.99(11) yes
Co1 . O2 . C3 . 128.7(3) yes
O2 . C3 . C4 . 116.4(3) yes
O2 . C3 . O31 . 125.4(4) yes
C4 . C3 . O31 . 118.2(4) yes
C3 . C4 . C5 . 113.2(3) yes
C3 . C4 . H41 . 108.738 no
C5 . C4 . H41 . 108.872 no
C3 . C4 . H42 . 108.297 no
C5 . C4 . H42 . 108.198 no
H41 . C4 . H42 . 109.466 no
C4 . C5 . O6 . 108.6(3) yes
C4 . C5 . C25 . 110.0(3) yes
O6 . C5 . C25 . 110.6(3) yes
C4 . C5 . C29 . 109.5(3) yes
O6 . C5 . C29 . 105.8(3) yes
C25 . C5 . C29 . 112.2(3) yes
C5 . O6 . Co7 . 104.2(2) yes
C5 . O6 . H100 . 113(3) no
Co7 . O6 . H100 . 96(3) no
O6 . Co7 . O8 . 99.78(11) yes
O6 . Co7 . O18 . 177.22(11) yes
O8 . Co7 . O18 . 79.91(11) yes
O6 . Co7 . O22 . 86.31(11) yes
O8 . Co7 . O22 . 84.73(11) yes
O18 . Co7 . O22 . 90.92(11) yes
O6 . Co7 . O24 . 79.52(11) yes
O8 . Co7 . O24 . 174.12(11) yes
O18 . Co7 . O24 . 101.07(11) yes
O22 . Co7 . O24 . 101.01(11) yes
O6 . Co7 . O27 . 84.98(11) yes
O8 . Co7 . O27 . 84.78(11) yes
O18 . Co7 . O27 . 97.73(11) yes
O22 . Co7 . O27 . 165.03(12) yes
O24 . Co7 . O27 . 89.35(11) yes
Co7 . O8 . C9 . 105.2(2) yes
Co7 . O8 . H200 . 91(3) no
C9 . O8 . H200 . 103(3) no
O8 . C9 . C10 . 108.5(3) yes
O8 . C9 . C17 . 109.9(3) yes
C10 . C9 . C17 . 109.5(3) yes
O8 . C9 . C20 . 105.2(3) yes
C10 . C9 . C20 . 112.1(3) yes
C17 . C9 . C20 . 111.5(3) yes
C9 . C10 . C11 . 113.7(3) yes
C9 . C10 . H101 . 108.306 no
C11 . C10 . H101 . 108.501 no
C9 . C10 . H102 . 108.528 no
C11 . C10 . H102 . 108.251 no
H101 . C10 . H102 . 109.467 no
C10 . C11 . O12 . 116.1(3) yes
C10 . C11 . O16 . 118.8(4) yes
O12 . C11 . O16 . 125.0(4) yes
C11 . O12 . Co13 . 127.7(2) yes
O14 2_757 Co13 . O12 . 90.45(10) yes
O14 2_757 Co13 . O12 2_757 89.55(10) yes
O12 . Co13 . O12 2_757 179.995 yes
O14 2_757 Co13 . O15 2_757 87.75(11) yes
O12 . Co13 . O15 2_757 88.66(11) yes
O12 2_757 Co13 . O15 2_757 91.34(11) yes
O14 2_757 Co13 . O14 . 179.995 yes
O12 . Co13 . O14 . 89.55(10) yes
O12 2_757 Co13 . O14 . 90.45(10) yes
O15 2_757 Co13 . O14 . 92.25(11) yes
O14 2_757 Co13 . O15 . 92.25(11) yes
O12 . Co13 . O15 . 91.34(11) yes
O12 2_757 Co13 . O15 . 88.66(11) yes
O15 2_757 Co13 . O15 . 179.994 yes
O14 . Co13 . O15 . 87.75(11) yes
Co13 . O14 . H13 . 112(3) no
Co13 . O14 . H31 . 93(3) no
H13 . O14 . H31 . 112(5) no
Co13 . O15 . H6 . 121(3) no
Co13 . O15 . H14 . 110(3) no
H6 . O15 . H14 . 124(5) no
C9 . C17 . O18 . 116.8(4) yes
C9 . C17 . O19 . 118.2(4) yes
O18 . C17 . O19 . 125.0(4) yes
Co7 . O18 . C17 . 114.2(3) yes
C9 . C20 . C21 . 119.1(3) yes
C9 . C20 . H201 . 107.382 no
C21 . C20 . H201 . 107.112 no
C9 . C20 . H202 . 106.682 no
C21 . C20 . H202 . 106.914 no
H201 . C20 . H202 . 109.466 no
C20 . C21 . O22 . 118.3(3) yes
C20 . C21 . O23 . 118.2(4) yes
O22 . C21 . O23 . 123.5(4) yes
Co7 . O22 . C21 . 128.0(2) yes
Co7 . O24 . C25 . 112.7(3) yes
C5 . C25 . O24 . 117.0(4) yes
C5 . C25 . O26 . 117.8(4) yes
O24 . C25 . O26 . 125.2(4) yes
Co7 . O27 . C28 . 125.3(2) yes
O27 . C28 . C29 . 118.9(4) yes
O27 . C28 . O30 . 123.7(4) yes
C29 . C28 . O30 . 117.4(4) yes
C28 . C29 . C5 . 116.4(3) yes
C28 . C29 . H291 . 107.322 no
C5 . C29 . H291 . 107.419 no
C28 . C29 . H292 . 107.906 no
C5 . C29 . H292 . 108.158 no
H291 . C29 . H292 . 109.467 no
Co1 . O32 . H36 . 116(3) no
Co1 . O32 . H49 . 97(3) no
H36 . O32 . H49 . 109(5) no
Co1 . O33 . H30 . 109(3) no
Co1 . O33 . H46 . 105(3) no
H30 . O33 . H46 . 127(5) no
C35 . N34 . C39 . 106.5(3) yes
C35 . N34 . C43 . 110.9(3) yes
C39 . N34 . C43 . 111.9(3) yes
C35 . N34 . C47 . 110.5(3) yes
C39 . N34 . C47 . 110.9(3) yes
C43 . N34 . C47 . 106.2(3) yes
N34 . C35 . C36 . 115.2(3) yes
N34 . C35 . H351 . 108.205 no
C36 . C35 . H351 . 107.811 no
N34 . C35 . H352 . 107.798 no
C36 . C35 . H352 . 108.251 no
H351 . C35 . H352 . 109.467 no
C35 . C36 . C37 . 110.2(3) yes
C35 . C36 . H361 . 109.441 no
C37 . C36 . H361 . 109.848 no
C35 . C36 . H362 . 109.123 no
C37 . C36 . H362 . 108.707 no
H361 . C36 . H362 . 109.467 no
C36 . C37 . C38 . 112.2(4) yes
C36 . C37 . H371 . 108.300 no
C38 . C37 . H371 . 108.330 no
C36 . C37 . H372 . 109.399 no
C38 . C37 . H372 . 109.102 no
H371 . C37 . H372 . 109.467 no
C37 . C38 . H381 . 110.291 no
C37 . C38 . H382 . 109.440 no
H381 . C38 . H382 . 109.476 no
C37 . C38 . H383 . 108.666 no
H381 . C38 . H383 . 109.476 no
H382 . C38 . H383 . 109.476 no
N34 . C39 . C40 . 114.7(3) yes
N34 . C39 . H391 . 108.289 no
C40 . C39 . H391 . 107.846 no
N34 . C39 . H392 . 108.254 no
C40 . C39 . H392 . 108.187 no
H391 . C39 . H392 . 109.467 no
C39 . C40 . C41 . 111.4(4) yes
C39 . C40 . H401 . 108.923 no
C41 . C40 . H401 . 108.968 no
C39 . C40 . H402 . 109.052 no
C41 . C40 . H402 . 108.967 no
H401 . C40 . H402 . 109.467 no
C40 . C41 . C42 . 111.9(4) yes
C40 . C41 . H411 . 108.665 no
C42 . C41 . H411 . 109.691 no
C40 . C41 . H412 . 108.719 no
C42 . C41 . H412 . 108.336 no
H411 . C41 . H412 . 109.467 no
C41 . C42 . H421 . 109.659 no
C41 . C42 . H422 . 108.690 no
H421 . C42 . H422 . 109.476 no
C41 . C42 . H423 . 110.048 no
H421 . C42 . H423 . 109.476 no
H422 . C42 . H423 . 109.476 no
N34 . C43 . C44 . 116.9(3) yes
N34 . C43 . H431 . 107.556 no
C44 . C43 . H431 . 107.448 no
N34 . C43 . H432 . 107.980 no
C44 . C43 . H432 . 107.368 no
H431 . C43 . H432 . 109.467 no
C43 . C44 . C45 . 109.8(4) yes
C43 . C44 . H441 . 109.293 no
C45 . C44 . H441 . 109.779 no
C43 . C44 . H442 . 109.282 no
C45 . C44 . H442 . 109.187 no
H441 . C44 . H442 . 109.467 no
C44 . C45 . C46 . 112.5(4) yes
C44 . C45 . H451 . 108.373 no
C46 . C45 . H451 . 108.361 no
C44 . C45 . H452 . 108.951 no
C46 . C45 . H452 . 109.138 no
H451 . C45 . H452 . 109.467 no
C45 . C46 . H461 . 109.576 no
C45 . C46 . H462 . 109.801 no
H461 . C46 . H462 . 109.475 no
C45 . C46 . H463 . 109.022 no
H461 . C46 . H463 . 109.476 no
H462 . C46 . H463 . 109.476 no
N34 . C47 . C48 . 114.8(3) yes
N34 . C47 . H471 . 108.166 no
C48 . C47 . H471 . 107.876 no
N34 . C47 . H472 . 108.187 no
C48 . C47 . H472 . 108.236 no
H471 . C47 . H472 . 109.467 no
C47 . C48 . C49 . 109.9(3) yes
C47 . C48 . H481 . 109.663 no
C49 . C48 . H481 . 109.307 no
C47 . C48 . H482 . 109.085 no
C49 . C48 . H482 . 109.393 no
H481 . C48 . H482 . 109.467 no
C48 . C49 . C50 . 111.9(4) yes
C48 . C49 . H491 . 108.869 no
C50 . C49 . H491 . 108.587 no
C48 . C49 . H492 . 108.825 no
C50 . C49 . H492 . 109.125 no
H491 . C49 . H492 . 109.467 no
C49 . C50 . H501 . 109.834 no
C49 . C50 . H502 . 109.552 no
H501 . C50 . H502 . 109.476 no
C49 . C50 . H503 . 109.013 no
H501 . C50 . H503 . 109.476 no
H502 . C50 . H503 . 109.476 no
C52 . N51 . C56 . 111.7(3) yes
C52 . N51 . C60 . 106.7(3) yes
C56 . N51 . C60 . 110.3(3) yes
C52 . N51 . C64 . 110.3(3) yes
C56 . N51 . C64 . 107.4(3) yes
C60 . N51 . C64 . 110.4(4) yes
N51 . C52 . C53 . 114.3(3) yes
N51 . C52 . H521 . 107.952 no
C53 . C52 . H521 . 107.891 no
N51 . C52 . H522 . 108.923 no
C53 . C52 . H522 . 108.271 no
H521 . C52 . H522 . 109.467 no
C52 . C53 . C54 . 111.3(4) yes
C52 . C53 . H531 . 109.355 no
C54 . C53 . H531 . 108.863 no
C52 . C53 . H532 . 108.871 no
C54 . C53 . H532 . 108.953 no
H531 . C53 . H532 . 109.467 no
C53 . C54 . C55 . 111.8(4) yes
C53 . C54 . H541 . 108.709 no
C55 . C54 . H541 . 109.200 no
C53 . C54 . H542 . 108.759 no
C55 . C54 . H542 . 108.833 no
H541 . C54 . H542 . 109.467 no
C54 . C55 . H551 . 110.039 no
C54 . C55 . H552 . 108.996 no
H551 . C55 . H552 . 109.476 no
C54 . C55 . H553 . 109.364 no
H551 . C55 . H553 . 109.476 no
H552 . C55 . H553 . 109.476 no
N51 . C56 . C57 . 113.6(4) yes
N51 . C56 . H561 . 108.196 no
C57 . C56 . H561 . 108.760 no
N51 . C56 . H562 . 108.472 no
C57 . C56 . H562 . 108.252 no
H561 . C56 . H562 . 109.467 no
C56 . C57 . C58 . 110.9(4) yes
C56 . C57 . H571 . 109.192 no
C58 . C57 . H571 . 108.841 no
C56 . C57 . H572 . 109.672 no
C58 . C57 . H572 . 108.721 no
H571 . C57 . H572 . 109.467 no
C57 . C58 . C59 . 112.9(4) yes
C57 . C58 . H581 . 108.458 no
C59 . C58 . H581 . 108.444 no
C57 . C58 . H582 . 108.469 no
C59 . C58 . H582 . 109.050 no
H581 . C58 . H582 . 109.467 no
C58 . C59 . H591 . 109.977 no
C58 . C59 . H592 . 109.515 no
H591 . C59 . H592 . 109.476 no
C58 . C59 . H593 . 108.906 no
H591 . C59 . H593 . 109.476 no
H592 . C59 . H593 . 109.476 no
N51 . C60 . C61 . 115.1(4) yes
N51 . C60 . H601 . 108.641 no
C61 . C60 . H601 . 108.366 no
N51 . C60 . H602 . 107.703 no
C61 . C60 . H602 . 107.453 no
H601 . C60 . H602 . 109.466 no
C60 . C61 . C62 . 111.7(4) yes
C60 . C61 . H611 . 108.675 no
C62 . C61 . H611 . 109.086 no
C60 . C61 . H612 . 109.460 no
C62 . C61 . H612 . 108.404 no
H611 . C61 . H612 . 109.467 no
C61 . C62 . C63 . 110.8(5) yes
C61 . C62 . H621 . 110.036 no
C63 . C62 . H621 . 109.421 no
C61 . C62 . H622 . 108.186 no
C63 . C62 . H622 . 108.906 no
H621 . C62 . H622 . 109.467 no
C62 . C63 . H631 . 109.570 no
C62 . C63 . H632 . 109.157 no
H631 . C63 . H632 . 109.476 no
C62 . C63 . H633 . 109.673 no
H631 . C63 . H633 . 109.476 no
H632 . C63 . H633 . 109.476 no
N51 . C64 . C65 . 117.4(4) yes
N51 . C64 . H641 . 108.173 no
C65 . C64 . H641 . 108.218 no
N51 . C64 . H642 . 107.041 no
C65 . C64 . H642 . 106.338 no
H641 . C64 . H642 . 109.467 no
C64 . C65 . C66 . 113.4(5) yes
C64 . C65 . H651 . 106.940 no
C66 . C65 . H651 . 107.309 no
C64 . C65 . H652 . 109.121 no
C66 . C65 . H652 . 110.495 no
H651 . C65 . H652 . 109.467 no
C65 . C66 . C671 . 103.7(6) yes
C65 . C66 . H661 . 110.572 no
C671 . C66 . H661 . 109.966 no
C65 . C66 . H662 . 110.760 no
C671 . C66 . H662 . 112.311 no
H661 . C66 . H662 . 109.467 no
H43 . O68 . H94 . 118(5) no
H21 . O69 . H51 . 104(5) no
H28 . O70 . H62 . 152(5) no
H19 . O71 . H70 . 97(5) no
C66 . C671 . H672 . 109.241 no
C66 . C671 . H673 . 110.736 no
H672 . C671 . H673 . 109.476 no
C66 . C671 . H674 . 108.415 no
H672 . C671 . H674 . 109.476 no
H673 . C671 . H674 . 109.476 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 . O32 2_656 2.143(3) yes
Co1 . O33 2_656 2.107(3) yes
Co1 . O2 2_656 2.052(3) yes
Co1 . O2 . 2.052(3) yes
Co1 . O32 . 2.143(3) yes
Co1 . O33 . 2.107(3) yes
O2 . C3 . 1.284(5) yes
C3 . C4 . 1.533(6) yes
C3 . O31 . 1.249(5) yes
C4 . C5 . 1.538(5) yes
C4 . H41 . 1.000 no
C4 . H42 . 1.000 no
C5 . O6 . 1.447(5) yes
C5 . C25 . 1.546(6) yes
C5 . C29 . 1.523(5) yes
O6 . Co7 . 2.121(3) yes
O6 . H100 . 0.849(5) no
Co7 . O8 . 2.117(3) yes
Co7 . O18 . 2.028(3) yes
Co7 . O22 . 2.061(3) yes
Co7 . O24 . 2.033(3) yes
Co7 . O27 . 2.073(3) yes
O8 . C9 . 1.457(5) yes
O8 . H200 . 0.850(5) no
C9 . C10 . 1.537(5) yes
C9 . C17 . 1.547(6) yes
C9 . C20 . 1.541(5) yes
C10 . C11 . 1.527(5) yes
C10 . H101 . 1.000 no
C10 . H102 . 1.000 no
C11 . O12 . 1.283(5) yes
C11 . O16 . 1.240(4) yes
O12 . Co13 . 2.096(3) yes
Co13 . O14 2_757 2.145(3) yes
Co13 . O15 2_757 2.056(3) yes
Co13 . O14 . 2.145(3) yes
Co13 . O15 . 2.056(3) yes
O14 . H13 . 0.849(5) no
O14 . H31 . 0.850(5) no
O15 . H6 . 0.849(5) no
O15 . H14 . 0.850(5) no
C17 . O18 . 1.286(5) yes
C17 . O19 . 1.236(5) yes
C20 . C21 . 1.537(5) yes
C20 . H201 . 1.000 no
C20 . H202 . 1.000 no
C21 . O22 . 1.289(5) yes
C21 . O23 . 1.226(5) yes
O24 . C25 . 1.273(5) yes
C25 . O26 . 1.235(5) yes
O27 . C28 . 1.279(5) yes
C28 . C29 . 1.526(5) yes
C28 . O30 . 1.239(5) yes
C29 . H291 . 1.000 no
C29 . H292 . 1.000 no
O32 . H36 . 0.850(5) no
O32 . H49 . 0.849(5) no
O33 . H30 . 0.848(5) no
O33 . H46 . 0.849(5) no
N34 . C35 . 1.523(5) yes
N34 . C39 . 1.525(5) yes
N34 . C43 . 1.522(5) yes
N34 . C47 . 1.515(5) yes
C35 . C36 . 1.517(5) yes
C35 . H351 . 1.000 no
C35 . H352 . 1.000 no
C36 . C37 . 1.530(6) yes
C36 . H361 . 1.000 no
C36 . H362 . 1.000 no
C37 . C38 . 1.530(6) yes
C37 . H371 . 1.000 no
C37 . H372 . 1.000 no
C38 . H381 . 1.000 no
C38 . H382 . 1.000 no
C38 . H383 . 1.000 no
C39 . C40 . 1.531(6) yes
C39 . H391 . 1.000 no
C39 . H392 . 1.000 no
C40 . C41 . 1.513(6) yes
C40 . H401 . 1.000 no
C40 . H402 . 1.000 no
C41 . C42 . 1.520(6) yes
C41 . H411 . 1.000 no
C41 . H412 . 1.000 no
C42 . H421 . 1.000 no
C42 . H422 . 1.000 no
C42 . H423 . 1.000 no
C43 . C44 . 1.527(5) yes
C43 . H431 . 1.000 no
C43 . H432 . 1.000 no
C44 . C45 . 1.514(6) yes
C44 . H441 . 1.000 no
C44 . H442 . 1.000 no
C45 . C46 . 1.525(6) yes
C45 . H451 . 1.000 no
C45 . H452 . 1.000 no
C46 . H461 . 1.000 no
C46 . H462 . 1.000 no
C46 . H463 . 1.000 no
C47 . C48 . 1.536(6) yes
C47 . H471 . 1.000 no
C47 . H472 . 1.000 no
C48 . C49 . 1.538(5) yes
C48 . H481 . 1.000 no
C48 . H482 . 1.000 no
C49 . C50 . 1.516(6) yes
C49 . H491 . 1.000 no
C49 . H492 . 1.000 no
C50 . H501 . 1.000 no
C50 . H502 . 1.000 no
C50 . H503 . 1.000 no
N51 . C52 . 1.524(5) yes
N51 . C56 . 1.510(5) yes
N51 . C60 . 1.531(5) yes
N51 . C64 . 1.535(6) yes
C52 . C53 . 1.538(6) yes
C52 . H521 . 1.000 no
C52 . H522 . 1.000 no
C53 . C54 . 1.519(6) yes
C53 . H531 . 1.000 no
C53 . H532 . 1.000 no
C54 . C55 . 1.508(6) yes
C54 . H541 . 1.000 no
C54 . H542 . 1.000 no
C55 . H551 . 1.000 no
C55 . H552 . 1.000 no
C55 . H553 . 1.000 no
C56 . C57 . 1.519(6) yes
C56 . H561 . 1.000 no
C56 . H562 . 1.000 no
C57 . C58 . 1.534(6) yes
C57 . H571 . 1.000 no
C57 . H572 . 1.000 no
C58 . C59 . 1.516(7) yes
C58 . H581 . 1.000 no
C58 . H582 . 1.000 no
C59 . H591 . 1.000 no
C59 . H592 . 1.000 no
C59 . H593 . 1.000 no
C60 . C61 . 1.518(6) yes
C60 . H601 . 1.000 no
C60 . H602 . 1.000 no
C61 . C62 . 1.544(6) yes
C61 . H611 . 1.000 no
C61 . H612 . 1.000 no
C62 . C63 . 1.527(8) yes
C62 . H621 . 1.000 no
C62 . H622 . 1.000 no
C63 . H631 . 1.000 no
C63 . H632 . 1.000 no
C63 . H633 . 1.000 no
C64 . C65 . 1.556(7) yes
C64 . H641 . 1.000 no
C64 . H642 . 1.000 no
C65 . C66 . 1.549(8) yes
C65 . H651 . 1.000 no
C65 . H652 . 1.000 no
C66 . C671 . 1.580(11) yes
C66 . H661 . 1.000 no
C66 . H662 . 1.000 no
O68 . H43 . 0.849(5) no
O68 . H94 . 0.849(5) no
O69 . H21 . 0.850(5) no
O69 . H51 . 0.850(5) no
O70 . H28 . 0.852(5) no
O70 . H62 . 0.849(5) no
O71 . H19 . 0.850(5) no
O71 . H70 . 0.850(5) no
C671 . H672 . 1.000 no
C671 . H673 . 1.000 no
C671 . H674 . 1.000 no
