#------------------------------------------------------------------------------
#$Date: 2016-03-26 20:50:34 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180451 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/20/7212054.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_7212054
loop_
_publ_author_name
'Zheng, Yan-Zhen'
'Speldrich, Manfred'
'Kögerler, Paul'
'Chen, Xiao-Ming'
_publ_section_title
;
 The role of π--π stacking in stabilizing
 a,a-trans-cyclohexane-1,4-dicarboxylate in a 2D Co(ii) network
;
_journal_issue                   4
_journal_name_full               CrystEngComm
_journal_page_first              1057
_journal_paper_doi               10.1039/b919029e
_journal_volume                  12
_journal_year                    2010
_chemical_formula_sum            'C80 H72 Co4 N8 O16'
_chemical_formula_weight         1637.18
_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                90.089(3)
_cell_angle_beta                 105.290(3)
_cell_angle_gamma                106.881(3)
_cell_formula_units_Z            2
_cell_length_a                   12.584(2)
_cell_length_b                   16.704(3)
_cell_length_c                   17.665(3)
_cell_measurement_temperature    293(2)
_cell_volume                     3415.2(10)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0266
_diffrn_reflns_av_sigmaI/netI    0.0487
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            26900
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.20
_exptl_absorpt_coefficient_mu    1.035
_exptl_absorpt_correction_T_max  0.8602
_exptl_absorpt_correction_T_min  0.7132
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            RED
_exptl_crystal_density_diffrn    1.592
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             1688
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.312
_refine_diff_density_min         -0.563
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     973
_refine_ls_number_reflns         13278
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.107
_refine_ls_R_factor_all          0.0741
_refine_ls_R_factor_gt           0.0531
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0786P)²+0.4443P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1394
_refine_ls_wR_factor_ref         0.1535
_reflns_number_gt                9711
_reflns_number_total             13278
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b919029e.txt
_cod_data_source_block           com
_cod_depositor_comments
;
The following automatic conversions were performed:

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

'_exptl_absorpt_correction_type' value 'MULTI-SCAN'
changed to 'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from
2011-04-26.

'_refine_ls_hydrogen_treatment' value 'CONSTR' changed
to 'constr' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        3415.2(11)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7212054
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
Co1 Co 0.28705(4) 0.25290(3) 0.94537(2) 0.02518(13) Uani 1 1 d .
Co2 Co 0.20956(4) 0.03939(3) 0.76064(3) 0.02571(13) Uani 1 1 d .
Co3 Co -0.20781(4) -0.53823(3) 0.75047(2) 0.02450(13) Uani 1 1 d .
Co4 Co -0.28817(4) -0.74078(3) 0.55519(2) 0.02477(13) Uani 1 1 d .
O1 O 0.4188(2) 0.32095(14) 1.04755(13) 0.0332(6) Uani 1 1 d .
O2 O 0.2718(2) 0.22043(17) 1.06215(14) 0.0453(7) Uani 1 1 d .
O3 O 0.7173(2) 0.29273(16) 1.43826(14) 0.0407(6) Uani 1 1 d .
O4 O 0.57357(19) 0.18969(14) 1.45468(13) 0.0318(5) Uani 1 1 d .
O5 O 0.14161(19) 0.16723(14) 0.87743(13) 0.0315(5) Uani 1 1 d .
O6 O 0.1113(2) 0.03419(16) 0.83871(16) 0.0443(7) Uani 1 1 d .
O7 O 0.3863(2) 0.17403(17) 0.95459(15) 0.0488(7) Uani 1 1 d .
O8 O 0.35840(19) 0.11059(14) 0.83703(13) 0.0317(5) Uani 1 1 d .
O9 O 0.0797(2) -0.07080(14) 0.69242(14) 0.0347(6) Uani 1 1 d .
O10 O 0.2200(2) -0.08410(15) 0.78997(15) 0.0427(7) Uani 1 1 d .
O11 O -0.2236(2) -0.41445(15) 0.72454(15) 0.0411(6) Uani 1 1 d .
O12 O -0.0814(2) -0.42743(14) 0.82044(14) 0.0346(6) Uani 1 1 d .
O13 O -0.35616(19) -0.61005(14) 0.67277(13) 0.0306(5) Uani 1 1 d .
O14 O -0.3863(2) -0.66079(17) 0.55076(15) 0.0497(8) Uani 1 1 d .
O15 O -0.1100(2) -0.52684(15) 0.67218(14) 0.0404(6) Uani 1 1 d .
O16 O -0.14083(19) -0.65660(14) 0.62226(13) 0.0309(5) Uani 1 1 d .
N1 N 0.2042(2) 0.34783(17) 0.94409(15) 0.0283(6) Uani 1 1 d .
N2 N 0.3226(2) 0.31835(16) 0.84743(15) 0.0238(6) Uani 1 1 d .
N3 N 0.1715(2) 0.13545(16) 0.68849(15) 0.0250(6) Uani 1 1 d .
N4 N 0.3033(2) 0.03842(16) 0.67443(16) 0.0261(6) Uani 1 1 d .
N5 N -0.2997(2) -0.54621(17) 0.83753(16) 0.0292(6) Uani 1 1 d .
N6 N -0.1685(2) -0.63949(17) 0.81461(15) 0.0257(6) Uani 1 1 d .
N7 N -0.3191(2) -0.81529(16) 0.64909(15) 0.0240(6) Uani 1 1 d .
N8 N -0.2031(2) -0.83349(17) 0.54632(15) 0.0267(6) Uani 1 1 d .
C1 C 0.4270(4) 0.2790(2) 1.1788(2) 0.0437(10) Uani 1 1 d .
H1A H 0.4101 0.3241 1.2043 0.052 Uiso 1 1 calc R
C2 C 0.5529(5) 0.2989(4) 1.1954(3) 0.0963(19) Uani 1 1 d U
H2A H 0.5833 0.3510 1.1734 0.116 Uiso 1 1 calc R
H2B H 0.5714 0.2547 1.1708 0.116 Uiso 1 1 calc R
C3 C 0.6100(5) 0.3077(4) 1.2857(3) 0.0919(18) Uani 1 1 d U
H3A H 0.6925 0.3178 1.2954 0.110 Uiso 1 1 calc R
H3B H 0.5982 0.3558 1.3093 0.110 Uiso 1 1 calc R
C4 C 0.5620(3) 0.2321(2) 1.3232(2) 0.0387(9) Uani 1 1 d U
H4A H 0.5806 0.1864 1.2999 0.046 Uiso 1 1 calc R
C5 C 0.4370(4) 0.2075(4) 1.3045(3) 0.0772(16) Uani 1 1 d U
H5A H 0.4139 0.2493 1.3288 0.093 Uiso 1 1 calc R
H5B H 0.4093 0.1545 1.3259 0.093 Uiso 1 1 calc R
C6 C 0.3814(4) 0.1984(3) 1.2142(3) 0.0718(15) Uani 1 1 d U
H6A H 0.3985 0.1531 1.1903 0.086 Uiso 1 1 calc R
H6B H 0.2982 0.1846 1.2035 0.086 Uiso 1 1 calc R
C7 C 0.3696(3) 0.2731(2) 1.0908(2) 0.0326(8) Uani 1 1 d .
C8 C 0.6200(3) 0.2387(2) 1.41095(19) 0.0303(8) Uani 1 1 d .
C9 C 0.1084(3) 0.0893(2) 0.8856(2) 0.0302(8) Uani 1 1 d .
C10 C 0.0591(3) 0.0625(2) 0.9544(2) 0.0395(9) Uani 1 1 d .
H10A H 0.0670 0.1135 0.9856 0.047 Uiso 1 1 calc R
C11 C -0.0696(3) 0.0149(3) 0.9247(2) 0.0513(11) Uani 1 1 d .
H11B H -0.0802 -0.0342 0.8908 0.062 Uiso 1 1 calc R
H11A H -0.1097 0.0507 0.8938 0.062 Uiso 1 1 calc R
C12 C 0.1219(3) 0.0127(3) 1.0064(2) 0.0527(11) Uani 1 1 d .
H12B H 0.2022 0.0458 1.0271 0.063 Uiso 1 1 calc R
H12A H 0.1194 -0.0366 0.9761 0.063 Uiso 1 1 calc R
C13 C 0.3853(3) 0.1146(2) 0.9113(2) 0.0288(8) Uani 1 1 d .
C14 C 0.4198(3) 0.0420(2) 0.95283(19) 0.0292(8) Uani 1 1 d .
H14A H 0.3495 -0.0059 0.9427 0.035 Uiso 1 1 calc R
C15 C 0.5042(3) 0.0150(2) 0.9189(2) 0.0362(8) Uani 1 1 d .
H15A H 0.5745 0.0614 0.9265 0.043 Uiso 1 1 calc R
H15B H 0.4707 0.0003 0.8627 0.043 Uiso 1 1 calc R
C16 C 0.4667(3) 0.0603(2) 1.0417(2) 0.0377(9) Uani 1 1 d .
H16A H 0.4096 0.0742 1.0625 0.045 Uiso 1 1 calc R
H16B H 0.5356 0.1084 1.0540 0.045 Uiso 1 1 calc R
C17 C 0.0876(3) -0.2113(2) 0.7172(2) 0.0384(9) Uani 1 1 d .
H17A H 0.1303 -0.2250 0.6826 0.046 Uiso 1 1 calc R
C18 C 0.1133(3) -0.2582(2) 0.7912(2) 0.0463(10) Uani 1 1 d .
H18A H 0.1024 -0.3164 0.7757 0.056 Uiso 1 1 calc R
H18B H 0.1933 -0.2335 0.8210 0.056 Uiso 1 1 calc R
C19 C 0.0364(3) -0.2545(2) 0.8424(2) 0.0438(10) Uani 1 1 d .
H19A H 0.0547 -0.1969 0.8633 0.053 Uiso 1 1 calc R
H19B H 0.0519 -0.2879 0.8865 0.053 Uiso 1 1 calc R
C20 C -0.0917(3) -0.2866(2) 0.7981(2) 0.0365(9) Uani 1 1 d .
H20A H -0.1346 -0.2734 0.8328 0.044 Uiso 1 1 calc R
C21 C -0.1169(3) -0.2397(2) 0.7245(2) 0.0397(9) Uani 1 1 d .
H21A H -0.1971 -0.2640 0.6947 0.048 Uiso 1 1 calc R
H21B H -0.1054 -0.1815 0.7401 0.048 Uiso 1 1 calc R
C22 C -0.0405(3) -0.2435(2) 0.6726(2) 0.0432(10) Uani 1 1 d .
H22A H -0.0560 -0.2100 0.6286 0.052 Uiso 1 1 calc R
H22B H -0.0587 -0.3011 0.6517 0.052 Uiso 1 1 calc R
C23 C 0.1307(3) -0.1167(2) 0.7352(2) 0.0308(8) Uani 1 1 d .
C24 C -0.1340(3) -0.3818(2) 0.7792(2) 0.0313(8) Uani 1 1 d .
C25 C -0.3902(3) -0.6086(2) 0.5994(2) 0.0301(8) Uani 1 1 d .
C26 C -0.4434(3) -0.5403(2) 0.5667(2) 0.0347(8) Uani 1 1 d .
H26A H -0.4420 -0.5044 0.6111 0.042 Uiso 1 1 calc R
C27 C -0.5685(3) -0.5791(2) 0.5190(2) 0.0437(10) Uani 1 1 d .
H27B H -0.6122 -0.6105 0.5528 0.052 Uiso 1 1 calc R
H27A H -0.5716 -0.6181 0.4772 0.052 Uiso 1 1 calc R
C28 C -0.3752(3) -0.4868(2) 0.5172(2) 0.0460(10) Uani 1 1 d .
H28B H -0.3700 -0.5221 0.4756 0.055 Uiso 1 1 calc R
H28A H -0.2974 -0.4589 0.5496 0.055 Uiso 1 1 calc R
C29 C -0.1123(3) -0.5778(2) 0.61892(19) 0.0277(7) Uani 1 1 d .
C30 C -0.0793(3) -0.54213(19) 0.54635(19) 0.0265(7) Uani 1 1 d .
H30A H -0.1509 -0.5553 0.5034 0.032 Uiso 1 1 calc R
C31 C -0.0267(3) -0.4474(2) 0.5546(2) 0.0351(8) Uani 1 1 d .
H31B H 0.0437 -0.4316 0.5976 0.042 Uiso 1 1 calc R
H31A H -0.0801 -0.4213 0.5672 0.042 Uiso 1 1 calc R
C32 C -0.0005(3) -0.5845(2) 0.5212(2) 0.0335(8) Uani 1 1 d .
H32B H -0.0375 -0.6447 0.5132 0.040 Uiso 1 1 calc R
H32A H 0.0711 -0.5738 0.5628 0.040 Uiso 1 1 calc R
C33 C 0.1511(3) 0.3649(2) 0.9945(2) 0.0394(9) Uani 1 1 d .
H33A H 0.1477 0.3321 1.0368 0.047 Uiso 1 1 calc R
C34 C 0.0996(3) 0.4295(3) 0.9878(2) 0.0476(11) Uani 1 1 d .
H34A H 0.0652 0.4403 1.0257 0.057 Uiso 1 1 calc R
C35 C 0.1010(3) 0.4759(2) 0.9252(2) 0.0467(10) Uani 1 1 d .
H35A H 0.0648 0.5177 0.9187 0.056 Uiso 1 1 calc R
C36 C 0.1570(3) 0.4611(2) 0.8699(2) 0.0357(9) Uani 1 1 d .
C37 C 0.2095(3) 0.3967(2) 0.88324(19) 0.0272(7) Uani 1 1 d .
C38 C 0.1625(4) 0.5065(2) 0.8026(3) 0.0500(11) Uani 1 1 d .
H38A H 0.1252 0.5475 0.7922 0.060 Uiso 1 1 calc R
C39 C 0.2217(4) 0.4907(2) 0.7532(2) 0.0486(11) Uani 1 1 d .
H39A H 0.2237 0.5209 0.7092 0.058 Uiso 1 1 calc R
C40 C 0.2809(3) 0.4290(2) 0.7672(2) 0.0349(8) Uani 1 1 d .
C41 C 0.2724(3) 0.3803(2) 0.83108(19) 0.0251(7) Uani 1 1 d .
C42 C 0.3478(3) 0.4125(2) 0.7206(2) 0.0446(10) Uani 1 1 d .
H42A H 0.3569 0.4439 0.6781 0.054 Uiso 1 1 calc R
C43 C 0.3996(3) 0.3513(2) 0.7369(2) 0.0420(10) Uani 1 1 d .
H43A H 0.4447 0.3408 0.7064 0.050 Uiso 1 1 calc R
C44 C 0.3834(3) 0.3045(2) 0.8005(2) 0.0309(8) Uani 1 1 d .
H44A H 0.4169 0.2614 0.8105 0.037 Uiso 1 1 calc R
C45 C 0.1062(3) 0.1835(2) 0.6953(2) 0.0316(8) Uani 1 1 d .
H45A H 0.0725 0.1766 0.7368 0.038 Uiso 1 1 calc R
C46 C 0.0858(3) 0.2437(2) 0.6436(2) 0.0375(9) Uani 1 1 d .
H46A H 0.0391 0.2757 0.6504 0.045 Uiso 1 1 calc R
C47 C 0.1353(3) 0.2548(2) 0.5832(2) 0.0361(9) Uani 1 1 d .
H47A H 0.1226 0.2949 0.5482 0.043 Uiso 1 1 calc R
C48 C 0.2055(3) 0.2060(2) 0.5732(2) 0.0298(8) Uani 1 1 d .
C49 C 0.2211(3) 0.14727(19) 0.62805(18) 0.0245(7) Uani 1 1 d .
C50 C 0.2613(3) 0.2137(2) 0.5117(2) 0.0373(9) Uani 1 1 d .
H50A H 0.2494 0.2519 0.4745 0.045 Uiso 1 1 calc R
C51 C 0.3305(3) 0.1674(2) 0.5059(2) 0.0362(9) Uani 1 1 d .
H51A H 0.3681 0.1756 0.4665 0.043 Uiso 1 1 calc R
C52 C 0.3467(3) 0.1059(2) 0.55967(19) 0.0299(8) Uani 1 1 d .
C53 C 0.2926(3) 0.0958(2) 0.62061(18) 0.0248(7) Uani 1 1 d .
C54 C 0.4134(3) 0.0522(2) 0.5544(2) 0.0368(9) Uani 1 1 d .
H54A H 0.4522 0.0573 0.5157 0.044 Uiso 1 1 calc R
C55 C 0.4202(3) -0.0072(2) 0.6068(2) 0.0393(9) Uani 1 1 d .
H55A H 0.4616 -0.0443 0.6030 0.047 Uiso 1 1 calc R
C56 C 0.3649(3) -0.0119(2) 0.6659(2) 0.0330(8) Uani 1 1 d .
H56A H 0.3712 -0.0525 0.7014 0.040 Uiso 1 1 calc R
C57 C -0.1022(3) -0.6849(2) 0.8039(2) 0.0323(8) Uani 1 1 d .
H57A H -0.0676 -0.6737 0.7631 0.039 Uiso 1 1 calc R
C58 C -0.0819(3) -0.7486(2) 0.8511(2) 0.0420(9) Uani 1 1 d .
H58A H -0.0332 -0.7780 0.8423 0.050 Uiso 1 1 calc R
C59 C -0.1337(3) -0.7675(2) 0.9100(2) 0.0434(10) Uani 1 1 d .
H59A H -0.1214 -0.8102 0.9416 0.052 Uiso 1 1 calc R
C60 C -0.2061(3) -0.7220(2) 0.9230(2) 0.0355(9) Uani 1 1 d .
C61 C -0.2204(3) -0.6581(2) 0.87392(18) 0.0270(7) Uani 1 1 d .
C62 C -0.2670(3) -0.7382(3) 0.9825(2) 0.0452(10) Uani 1 1 d .
H62A H -0.2597 -0.7816 1.0144 0.054 Uiso 1 1 calc R
C63 C -0.3346(3) -0.6916(3) 0.9930(2) 0.0472(11) Uani 1 1 d .
H63A H -0.3737 -0.7038 1.0315 0.057 Uiso 1 1 calc R
C64 C -0.3466(3) -0.6245(2) 0.9460(2) 0.0351(9) Uani 1 1 d .
C65 C -0.2913(3) -0.6082(2) 0.88582(19) 0.0274(7) Uani 1 1 d .
C66 C -0.4114(3) -0.5709(2) 0.9558(2) 0.0454(10) Uani 1 1 d .
H66A H -0.4488 -0.5784 0.9953 0.055 Uiso 1 1 calc R
C67 C -0.4194(3) -0.5083(2) 0.9073(3) 0.0478(11) Uani 1 1 d .
H67A H -0.4624 -0.4731 0.9130 0.057 Uiso 1 1 calc R
C68 C -0.3619(3) -0.4980(2) 0.8489(2) 0.0371(9) Uani 1 1 d .
H68A H -0.3675 -0.4550 0.8162 0.045 Uiso 1 1 calc R
C69 C -0.1519(3) -0.8443(2) 0.4924(2) 0.0332(8) Uani 1 1 d .
H69A H -0.1489 -0.8071 0.4534 0.040 Uiso 1 1 calc R
C70 C -0.1020(3) -0.9090(2) 0.4910(2) 0.0415(9) Uani 1 1 d .
H70A H -0.0692 -0.9155 0.4508 0.050 Uiso 1 1 calc R
C71 C -0.1023(3) -0.9616(2) 0.5491(2) 0.0395(9) Uani 1 1 d .
H71A H -0.0666 -1.0034 0.5505 0.047 Uiso 1 1 calc R
C72 C -0.1573(3) -0.9531(2) 0.6079(2) 0.0327(8) Uani 1 1 d .
C73 C -0.2079(3) -0.8883(2) 0.60260(19) 0.0255(7) Uani 1 1 d .
C74 C -0.1634(3) -1.0066(2) 0.6697(2) 0.0420(10) Uani 1 1 d .
H74A H -0.1270 -1.0482 0.6746 0.050 Uiso 1 1 calc R
C75 C -0.2223(3) -0.9975(2) 0.7217(2) 0.0444(10) Uani 1 1 d .
H75A H -0.2264 -1.0336 0.7616 0.053 Uiso 1 1 calc R
C76 C -0.2781(3) -0.9337(2) 0.7167(2) 0.0317(8) Uani 1 1 d .
C77 C -0.2698(3) -0.8781(2) 0.65792(18) 0.0249(7) Uani 1 1 d .
C78 C -0.3419(3) -0.9220(2) 0.7676(2) 0.0373(9) Uani 1 1 d .
H78A H -0.3500 -0.9575 0.8077 0.045 Uiso 1 1 calc R
C79 C -0.3922(3) -0.8593(2) 0.7592(2) 0.0384(9) Uani 1 1 d .
H79A H -0.4350 -0.8518 0.7928 0.046 Uiso 1 1 calc R
C80 C -0.3783(3) -0.8066(2) 0.6991(2) 0.0310(8) Uani 1 1 d .
H80A H -0.4119 -0.7635 0.6938 0.037 Uiso 1 1 calc R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O5 Co1 O7 94.22(10) . .
O5 Co1 N2 93.11(9) . .
O7 Co1 N2 101.19(11) . .
O5 Co1 N1 93.45(10) . .
O7 Co1 N1 172.31(11) . .
N2 Co1 N1 77.74(10) . .
O5 Co1 O1 160.63(9) . .
O7 Co1 O1 84.40(10) . .
N2 Co1 O1 106.13(9) . .
N1 Co1 O1 88.57(10) . .
O5 Co1 O2 100.09(9) . .
O7 Co1 O2 86.57(11) . .
N2 Co1 O2 164.20(10) . .
N1 Co1 O2 92.72(11) . .
O1 Co1 O2 60.56(9) . .
O5 Co1 C7 130.38(11) . .
O7 Co1 C7 82.53(11) . .
N2 Co1 C7 136.25(11) . .
N1 Co1 C7 92.98(11) . .
O1 Co1 C7 30.26(10) . .
O2 Co1 C7 30.45(10) . .
O8 Co2 O6 94.48(10) . .
O8 Co2 N3 98.20(9) . .
O6 Co2 N3 102.89(11) . .
O8 Co2 O10 99.59(9) . .
O6 Co2 O10 88.48(10) . .
N3 Co2 O10 158.03(10) . .
O8 Co2 N4 89.06(10) . .
O6 Co2 N4 176.36(10) . .
N3 Co2 N4 77.42(10) . .
O10 Co2 N4 90.07(10) . .
O8 Co2 O9 159.58(9) . .
O6 Co2 O9 89.72(10) . .
N3 Co2 O9 100.33(9) . .
O10 Co2 O9 60.49(9) . .
N4 Co2 O9 86.66(9) . .
O8 Co2 C23 129.52(11) . .
O6 Co2 C23 88.97(10) . .
N3 Co2 C23 130.01(11) . .
O10 Co2 C23 30.06(10) . .
N4 Co2 C23 88.10(10) . .
O9 Co2 C23 30.44(10) . .
O13 Co3 O15 94.57(10) . .
O13 Co3 N5 89.02(10) . .
O15 Co3 N5 176.38(10) . .
O13 Co3 N6 96.04(9) . .
O15 Co3 N6 101.72(10) . .
N5 Co3 N6 77.43(10) . .
O13 Co3 O11 99.40(9) . .
O15 Co3 O11 88.26(10) . .
N5 Co3 O11 91.58(10) . .
N6 Co3 O11 160.88(10) . .
O13 Co3 O12 159.07(9) . .
O15 Co3 O12 89.56(9) . .
N5 Co3 O12 87.23(10) . .
N6 Co3 O12 103.21(9) . .
O11 Co3 O12 60.16(9) . .
O13 Co3 C24 129.24(11) . .
O15 Co3 C24 88.52(10) . .
N5 Co3 C24 89.54(11) . .
N6 Co3 C24 132.87(11) . .
O11 Co3 C24 29.94(10) . .
O12 Co3 C24 30.22(10) . .
O16 Co4 O14 94.08(11) . .
O16 Co4 N7 94.87(9) . .
O14 Co4 N7 104.31(11) . .
O16 Co4 N8 93.09(10) . .
O14 Co4 N8 172.40(10) . .
N7 Co4 N8 77.57(10) . .
O16 Co4 O3 101.45(9) . 1_444
O14 Co4 O3 85.70(10) . 1_444
N7 Co4 O3 160.24(10) . 1_444
N8 Co4 O3 90.39(10) . 1_444
O16 Co4 O4 162.21(9) . 1_444
O14 Co4 O4 85.07(10) . 1_444
N7 Co4 O4 102.56(9) . 1_444
N8 Co4 O4 87.33(9) . 1_444
O3 Co4 O4 60.76(9) 1_444 1_444
O16 Co4 C8 131.92(10) . 1_444
O14 Co4 C8 82.75(10) . 1_444
N7 Co4 C8 132.54(11) . 1_444
N8 Co4 C8 90.57(10) . 1_444
O3 Co4 C8 30.55(10) 1_444 1_444
O4 Co4 C8 30.32(10) 1_444 1_444
C7 O1 Co1 89.9(2) . .
C7 O2 Co1 88.4(2) . .
C8 O3 Co4 89.2(2) . 1_666
C8 O4 Co4 88.6(2) . 1_666
C9 O5 Co1 126.2(2) . .
C9 O6 Co2 131.6(2) . .
C13 O7 Co1 134.1(2) . .
C13 O8 Co2 127.6(2) . .
C23 O9 Co2 89.2(2) . .
C23 O10 Co2 90.1(2) . .
C24 O11 Co3 90.0(2) . .
C24 O12 Co3 89.6(2) . .
C25 O13 Co3 129.2(2) . .
C25 O14 Co4 133.8(2) . .
C29 O15 Co3 131.2(2) . .
C29 O16 Co4 125.8(2) . .
C33 N1 C37 117.4(3) . .
C33 N1 Co1 128.7(2) . .
C37 N1 Co1 113.9(2) . .
C44 N2 C41 117.6(3) . .
C44 N2 Co1 128.5(2) . .
C41 N2 Co1 113.8(2) . .
C45 N3 C49 117.4(3) . .
C45 N3 Co2 128.4(2) . .
C49 N3 Co2 114.2(2) . .
C56 N4 C53 117.3(3) . .
C56 N4 Co2 128.9(2) . .
C53 N4 Co2 113.8(2) . .
C68 N5 C65 117.9(3) . .
C68 N5 Co3 127.6(2) . .
C65 N5 Co3 114.6(2) . .
C57 N6 C61 117.5(3) . .
C57 N6 Co3 128.8(2) . .
C61 N6 Co3 113.7(2) . .
C80 N7 C77 117.8(3) . .
C80 N7 Co4 128.0(2) . .
C77 N7 Co4 114.1(2) . .
C69 N8 C73 118.0(3) . .
C69 N8 Co4 128.2(2) . .
C73 N8 Co4 113.8(2) . .
C2 C1 C6 108.8(4) . .
C2 C1 C7 111.4(4) . .
C6 C1 C7 111.6(3) . .
C2 C1 H1A 108.3 . .
C6 C1 H1A 108.3 . .
C7 C1 H1A 108.3 . .
C1 C2 C3 110.5(5) . .
C1 C2 H2A 109.6 . .
C3 C2 H2A 109.6 . .
C1 C2 H2B 109.6 . .
C3 C2 H2B 109.6 . .
H2A C2 H2B 108.1 . .
C4 C3 C2 112.0(4) . .
C4 C3 H3A 109.2 . .
C2 C3 H3A 109.2 . .
C4 C3 H3B 109.2 . .
C2 C3 H3B 109.2 . .
H3A C3 H3B 107.9 . .
C5 C4 C3 112.7(4) . .
C5 C4 C8 113.0(3) . .
C3 C4 C8 112.5(3) . .
C5 C4 H4A 106.0 . .
C3 C4 H4A 106.0 . .
C8 C4 H4A 106.0 . .
C4 C5 C6 111.2(4) . .
C4 C5 H5A 109.4 . .
C6 C5 H5A 109.4 . .
C4 C5 H5B 109.4 . .
C6 C5 H5B 109.4 . .
H5A C5 H5B 108.0 . .
C1 C6 C5 110.6(4) . .
C1 C6 H6A 109.5 . .
C5 C6 H6A 109.5 . .
C1 C6 H6B 109.5 . .
C5 C6 H6B 109.5 . .
H6A C6 H6B 108.1 . .
O1 C7 O2 120.5(3) . .
O1 C7 C1 120.1(3) . .
O2 C7 C1 119.3(3) . .
O1 C7 Co1 59.87(17) . .
O2 C7 Co1 61.11(18) . .
C1 C7 Co1 173.9(3) . .
O4 C8 O3 120.9(3) . .
O4 C8 C4 120.5(3) . .
O3 C8 C4 118.6(3) . .
O4 C8 Co4 61.06(17) . 1_666
O3 C8 Co4 60.22(17) . 1_666
C4 C8 Co4 175.9(3) . 1_666
O6 C9 O5 123.3(3) . .
O6 C9 C10 119.2(3) . .
O5 C9 C10 117.5(3) . .
C12 C10 C9 112.4(3) . .
C12 C10 C11 111.1(3) . .
C9 C10 C11 110.3(3) . .
C12 C10 H10A 107.6 . .
C9 C10 H10A 107.6 . .
C11 C10 H10A 107.6 . .
C10 C11 C12 111.3(3) . 2_557
C10 C11 H11B 109.4 . .
C12 C11 H11B 109.4 2_557 .
C10 C11 H11A 109.4 . .
C12 C11 H11A 109.4 2_557 .
H11B C11 H11A 108.0 . .
C10 C12 C11 111.6(3) . 2_557
C10 C12 H12B 109.3 . .
C11 C12 H12B 109.3 2_557 .
C10 C12 H12A 109.3 . .
C11 C12 H12A 109.3 2_557 .
H12B C12 H12A 108.0 . .
O7 C13 O8 125.0(3) . .
O7 C13 C14 116.4(3) . .
O8 C13 C14 118.6(3) . .
C15 C14 C16 110.7(3) . .
C15 C14 C13 111.8(3) . .
C16 C14 C13 113.2(3) . .
C15 C14 H14A 106.9 . .
C16 C14 H14A 106.9 . .
C13 C14 H14A 106.9 . .
C14 C15 C16 111.2(3) . 2_657
C14 C15 H15A 109.4 . .
C16 C15 H15A 109.4 2_657 .
C14 C15 H15B 109.4 . .
C16 C15 H15B 109.4 2_657 .
H15A C15 H15B 108.0 . .
C14 C16 C15 111.5(3) . 2_657
C14 C16 H16A 109.3 . .
C15 C16 H16A 109.3 2_657 .
C14 C16 H16B 109.3 . .
C15 C16 H16B 109.3 2_657 .
H16A C16 H16B 108.0 . .
C23 C17 C22 112.9(3) . .
C23 C17 C18 112.4(3) . .
C22 C17 C18 110.6(3) . .
C23 C17 H17A 106.9 . .
C22 C17 H17A 106.9 . .
C18 C17 H17A 106.9 . .
C19 C18 C17 111.7(3) . .
C19 C18 H18A 109.3 . .
C17 C18 H18A 109.3 . .
C19 C18 H18B 109.3 . .
C17 C18 H18B 109.3 . .
H18A C18 H18B 107.9 . .
C18 C19 C20 112.7(3) . .
C18 C19 H19A 109.1 . .
C20 C19 H19A 109.1 . .
C18 C19 H19B 109.1 . .
C20 C19 H19B 109.1 . .
H19A C19 H19B 107.8 . .
C19 C20 C21 110.2(3) . .
C19 C20 C24 112.5(3) . .
C21 C20 C24 112.1(3) . .
C19 C20 H20A 107.2 . .
C21 C20 H20A 107.2 . .
C24 C20 H20A 107.2 . .
C22 C21 C20 112.1(3) . .
C22 C21 H21A 109.2 . .
C20 C21 H21A 109.2 . .
C22 C21 H21B 109.2 . .
C20 C21 H21B 109.2 . .
H21A C21 H21B 107.9 . .
C21 C22 C17 112.1(3) . .
C21 C22 H22A 109.2 . .
C17 C22 H22A 109.2 . .
C21 C22 H22B 109.2 . .
C17 C22 H22B 109.2 . .
H22A C22 H22B 107.9 . .
O10 C23 O9 120.2(3) . .
O10 C23 C17 119.7(3) . .
O9 C23 C17 120.0(3) . .
O10 C23 Co2 59.82(18) . .
O9 C23 Co2 60.37(17) . .
C17 C23 Co2 176.8(2) . .
O11 C24 O12 120.2(3) . .
O11 C24 C20 119.8(3) . .
O12 C24 C20 120.0(3) . .
O11 C24 Co3 60.01(18) . .
O12 C24 Co3 60.14(17) . .
C20 C24 Co3 178.3(2) . .
O14 C25 O13 124.4(3) . .
O14 C25 C26 117.0(3) . .
O13 C25 C26 118.6(3) . .
C28 C26 C27 110.4(3) . .
C28 C26 C25 110.9(3) . .
C27 C26 C25 110.4(3) . .
C28 C26 H26A 108.3 . .
C27 C26 H26A 108.3 . .
C25 C26 H26A 108.3 . .
C26 C27 C28 112.5(3) . 2_446
C26 C27 H27B 109.1 . .
C28 C27 H27B 109.1 2_446 .
C26 C27 H27A 109.1 . .
C28 C27 H27A 109.1 2_446 .
H27B C27 H27A 107.8 . .
C26 C28 C27 111.1(3) . 2_446
C26 C28 H28B 109.4 . .
C27 C28 H28B 109.4 2_446 .
C26 C28 H28A 109.4 . .
C27 C28 H28A 109.4 2_446 .
H28B C28 H28A 108.0 . .
O15 C29 O16 123.8(3) . .
O15 C29 C30 117.7(3) . .
O16 C29 C30 118.5(3) . .
C31 C30 C29 113.9(3) . .
C31 C30 C32 110.4(3) . .
C29 C30 C32 111.8(3) . .
C31 C30 H30A 106.8 . .
C29 C30 H30A 106.8 . .
C32 C30 H30A 106.8 . .
C30 C31 C32 111.3(3) . 2_546
C30 C31 H31B 109.4 . .
C32 C31 H31B 109.4 2_546 .
C30 C31 H31A 109.4 . .
C32 C31 H31A 109.4 2_546 .
H31B C31 H31A 108.0 . .
C30 C32 C31 111.8(3) . 2_546
C30 C32 H32B 109.3 . .
C31 C32 H32B 109.3 2_546 .
C30 C32 H32A 109.3 . .
C31 C32 H32A 109.3 2_546 .
H32B C32 H32A 107.9 . .
N1 C33 C34 123.7(4) . .
N1 C33 H33A 118.1 . .
C34 C33 H33A 118.1 . .
C35 C34 C33 118.7(4) . .
C35 C34 H34A 120.7 . .
C33 C34 H34A 120.7 . .
C34 C35 C36 120.2(4) . .
C34 C35 H35A 119.9 . .
C36 C35 H35A 119.9 . .
C35 C36 C37 116.9(3) . .
C35 C36 C38 123.9(4) . .
C37 C36 C38 119.2(4) . .
N1 C37 C36 123.1(3) . .
N1 C37 C41 117.0(3) . .
C36 C37 C41 120.0(3) . .
C39 C38 C36 120.6(4) . .
C39 C38 H38A 119.7 . .
C36 C38 H38A 119.7 . .
C38 C39 C40 121.6(4) . .
C38 C39 H39A 119.2 . .
C40 C39 H39A 119.2 . .
C42 C40 C41 116.6(3) . .
C42 C40 C39 124.4(3) . .
C41 C40 C39 119.0(3) . .
N2 C41 C40 123.2(3) . .
N2 C41 C37 117.4(3) . .
C40 C41 C37 119.4(3) . .
C43 C42 C40 120.8(3) . .
C43 C42 H42A 119.6 . .
C40 C42 H42A 119.6 . .
C42 C43 C44 118.5(4) . .
C42 C43 H43A 120.8 . .
C44 C43 H43A 120.8 . .
N2 C44 C43 123.3(3) . .
N2 C44 H44A 118.4 . .
C43 C44 H44A 118.4 . .
N3 C45 C46 123.4(3) . .
N3 C45 H45A 118.3 . .
C46 C45 H45A 118.3 . .
C47 C46 C45 118.9(3) . .
C47 C46 H46A 120.5 . .
C45 C46 H46A 120.5 . .
C46 C47 C48 120.2(3) . .
C46 C47 H47A 119.9 . .
C48 C47 H47A 119.9 . .
C49 C48 C47 116.8(3) . .
C49 C48 C50 119.2(3) . .
C47 C48 C50 124.0(3) . .
N3 C49 C48 123.3(3) . .
N3 C49 C53 117.7(3) . .
C48 C49 C53 119.0(3) . .
C51 C50 C48 121.9(3) . .
C51 C50 H50A 119.1 . .
C48 C50 H50A 119.1 . .
C50 C51 C52 120.5(3) . .
C50 C51 H51A 119.7 . .
C52 C51 H51A 119.7 . .
C53 C52 C54 117.3(3) . .
C53 C52 C51 119.4(3) . .
C54 C52 C51 123.3(3) . .
N4 C53 C52 123.1(3) . .
N4 C53 C49 116.8(3) . .
C52 C53 C49 120.0(3) . .
C55 C54 C52 119.2(3) . .
C55 C54 H54A 120.4 . .
C52 C54 H54A 120.4 . .
C54 C55 C56 119.5(3) . .
C54 C55 H55A 120.2 . .
C56 C55 H55A 120.2 . .
N4 C56 C55 123.5(3) . .
N4 C56 H56A 118.2 . .
C55 C56 H56A 118.2 . .
N6 C57 C58 123.1(3) . .
N6 C57 H57A 118.4 . .
C58 C57 H57A 118.4 . .
C59 C58 C57 119.5(4) . .
C59 C58 H58A 120.3 . .
C57 C58 H58A 120.3 . .
C58 C59 C60 119.6(3) . .
C58 C59 H59A 120.2 . .
C60 C59 H59A 120.2 . .
C61 C60 C59 117.3(3) . .
C61 C60 C62 118.7(3) . .
C59 C60 C62 123.9(3) . .
N6 C61 C60 122.9(3) . .
N6 C61 C65 117.4(3) . .
C60 C61 C65 119.6(3) . .
C63 C62 C60 121.4(4) . .
C63 C62 H62A 119.3 . .
C60 C62 H62A 119.3 . .
C62 C63 C64 120.8(4) . .
C62 C63 H63A 119.6 . .
C64 C63 H63A 119.6 . .
C65 C64 C66 116.4(3) . .
C65 C64 C63 119.6(4) . .
C66 C64 C63 124.0(3) . .
N5 C65 C64 123.3(3) . .
N5 C65 C61 116.9(3) . .
C64 C65 C61 119.8(3) . .
C67 C66 C64 120.1(3) . .
C67 C66 H66A 119.9 . .
C64 C66 H66A 119.9 . .
C66 C67 C68 118.8(4) . .
C66 C67 H67A 120.6 . .
C68 C67 H67A 120.6 . .
N5 C68 C67 123.5(4) . .
N5 C68 H68A 118.3 . .
C67 C68 H68A 118.3 . .
N8 C69 C70 123.4(3) . .
N8 C69 H69A 118.3 . .
C70 C69 H69A 118.3 . .
C71 C70 C69 118.7(4) . .
C71 C70 H70A 120.6 . .
C69 C70 H70A 120.6 . .
C70 C71 C72 119.9(3) . .
C70 C71 H71A 120.1 . .
C72 C71 H71A 120.1 . .
C73 C72 C74 119.8(3) . .
C73 C72 C71 116.9(3) . .
C74 C72 C71 123.3(3) . .
N8 C73 C72 123.0(3) . .
N8 C73 C77 116.9(3) . .
C72 C73 C77 120.1(3) . .
C75 C74 C72 120.3(3) . .
C75 C74 H74A 119.9 . .
C72 C74 H74A 119.9 . .
C74 C75 C76 121.5(4) . .
C74 C75 H75A 119.2 . .
C76 C75 H75A 119.2 . .
C77 C76 C78 116.4(3) . .
C77 C76 C75 119.3(3) . .
C78 C76 C75 124.3(3) . .
N7 C77 C76 123.4(3) . .
N7 C77 C73 117.6(3) . .
C76 C77 C73 119.0(3) . .
C79 C78 C76 120.7(3) . .
C79 C78 H78A 119.6 . .
C76 C78 H78A 119.6 . .
C78 C79 C80 118.6(3) . .
C78 C79 H79A 120.7 . .
C80 C79 H79A 120.7 . .
N7 C80 C79 123.0(3) . .
N7 C80 H80A 118.5 . .
C79 C80 H80A 118.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O5 2.038(2) .
Co1 O7 2.043(2) .
Co1 N2 2.125(3) .
Co1 N1 2.133(3) .
Co1 O1 2.150(2) .
Co1 O2 2.177(2) .
Co1 C7 2.485(3) .
Co2 O8 2.028(2) .
Co2 O6 2.068(3) .
Co2 N3 2.135(3) .
Co2 O10 2.160(2) .
Co2 N4 2.161(3) .
Co2 O9 2.172(2) .
Co2 C23 2.499(3) .
Co3 O13 2.037(2) .
Co3 O15 2.056(2) .
Co3 N5 2.138(3) .
Co3 N6 2.141(3) .
Co3 O11 2.172(2) .
Co3 O12 2.175(2) .
Co3 C24 2.508(3) .
Co4 O16 2.035(2) .
Co4 O14 2.055(3) .
Co4 N7 2.125(3) .
Co4 N8 2.149(3) .
Co4 O3 2.154(2) 1_444
Co4 O4 2.172(2) 1_444
Co4 C8 2.482(3) 1_444
O1 C7 1.253(4) .
O2 C7 1.260(4) .
O3 C8 1.261(4) .
O3 Co4 2.154(2) 1_666
O4 C8 1.253(4) .
O4 Co4 2.172(2) 1_666
O5 C9 1.268(4) .
O6 C9 1.252(4) .
O7 C13 1.247(4) .
O8 C13 1.262(4) .
O9 C23 1.266(4) .
O10 C23 1.251(4) .
O11 C24 1.252(4) .
O12 C24 1.262(4) .
O13 C25 1.256(4) .
O14 C25 1.242(4) .
O15 C29 1.256(4) .
O16 C29 1.266(4) .
N1 C33 1.319(4) .
N1 C37 1.354(4) .
N2 C44 1.329(4) .
N2 C41 1.356(4) .
N3 C45 1.329(4) .
N3 C49 1.360(4) .
N4 C56 1.330(4) .
N4 C53 1.361(4) .
N5 C68 1.322(4) .
N5 C65 1.353(4) .
N6 C57 1.326(4) .
N6 C61 1.365(4) .
N7 C80 1.329(4) .
N7 C77 1.355(4) .
N8 C69 1.320(4) .
N8 C73 1.353(4) .
C1 C2 1.468(6) .
C1 C6 1.508(6) .
C1 C7 1.521(5) .
C1 H1A 0.9800 .
C2 C3 1.553(6) .
C2 H2A 0.9700 .
C2 H2B 0.9700 .
C3 C4 1.473(6) .
C3 H3A 0.9700 .
C3 H3B 0.9700 .
C4 C5 1.449(6) .
C4 C8 1.518(5) .
C4 H4A 0.9800 .
C5 C6 1.550(6) .
C5 H5A 0.9700 .
C5 H5B 0.9700 .
C6 H6A 0.9700 .
C6 H6B 0.9700 .
C8 Co4 2.482(3) 1_666
C9 C10 1.517(5) .
C10 C12 1.470(5) .
C10 C11 1.527(5) .
C10 H10A 0.9800 .
C11 C12 1.542(5) 2_557
C11 H11B 0.9700 .
C11 H11A 0.9700 .
C12 C11 1.542(5) 2_557
C12 H12B 0.9700 .
C12 H12A 0.9700 .
C13 C14 1.530(4) .
C14 C15 1.517(4) .
C14 C16 1.521(4) .
C14 H14A 0.9800 .
C15 C16 1.528(4) 2_657
C15 H15A 0.9700 .
C15 H15B 0.9700 .
C16 C15 1.528(4) 2_657
C16 H16A 0.9700 .
C16 H16B 0.9700 .
C17 C23 1.517(5) .
C17 C22 1.527(5) .
C17 C18 1.534(5) .
C17 H17A 0.9800 .
C18 C19 1.501(5) .
C18 H18A 0.9700 .
C18 H18B 0.9700 .
C19 C20 1.526(5) .
C19 H19A 0.9700 .
C19 H19B 0.9700 .
C20 C21 1.529(5) .
C20 C24 1.528(5) .
C20 H20A 0.9800 .
C21 C22 1.506(5) .
C21 H21A 0.9700 .
C21 H21B 0.9700 .
C22 H22A 0.9700 .
C22 H22B 0.9700 .
C25 C26 1.526(5) .
C26 C28 1.501(5) .
C26 C27 1.522(5) .
C26 H26A 0.9800 .
C27 C28 1.529(5) 2_446
C27 H27B 0.9700 .
C27 H27A 0.9700 .
C28 C27 1.529(5) 2_446
C28 H28B 0.9700 .
C28 H28A 0.9700 .
C29 C30 1.520(4) .
C30 C31 1.517(4) .
C30 C32 1.524(4) .
C30 H30A 0.9800 .
C31 C32 1.526(4) 2_546
C31 H31B 0.9700 .
C31 H31A 0.9700 .
C32 C31 1.526(4) 2_546
C32 H32B 0.9700 .
C32 H32A 0.9700 .
C33 C34 1.403(5) .
C33 H33A 0.9300 .
C34 C35 1.352(6) .
C34 H34A 0.9300 .
C35 C36 1.405(5) .
C35 H35A 0.9300 .
C36 C37 1.409(5) .
C36 C38 1.417(5) .
C37 C41 1.434(4) .
C38 C39 1.358(6) .
C38 H38A 0.9300 .
C39 C40 1.424(5) .
C39 H39A 0.9300 .
C40 C42 1.400(5) .
C40 C41 1.401(5) .
C42 C43 1.357(5) .
C42 H42A 0.9300 .
C43 C44 1.394(5) .
C43 H43A 0.9300 .
C44 H44A 0.9300 .
C45 C46 1.393(5) .
C45 H45A 0.9300 .
C46 C47 1.359(5) .
C46 H46A 0.9300 .
C47 C48 1.407(5) .
C47 H47A 0.9300 .
C48 C49 1.398(4) .
C48 C50 1.429(5) .
C49 C53 1.441(4) .
C50 C51 1.343(5) .
C50 H50A 0.9300 .
C51 C52 1.422(5) .
C51 H51A 0.9300 .
C52 C53 1.404(4) .
C52 C54 1.413(5) .
C54 C55 1.363(5) .
C54 H54A 0.9300 .
C55 C56 1.391(5) .
C55 H55A 0.9300 .
C56 H56A 0.9300 .
C57 C58 1.393(5) .
C57 H57A 0.9300 .
C58 C59 1.360(5) .
C58 H58A 0.9300 .
C59 C60 1.404(5) .
C59 H59A 0.9300 .
C60 C61 1.399(5) .
C60 C62 1.439(5) .
C61 C65 1.436(5) .
C62 C63 1.354(6) .
C62 H62A 0.9300 .
C63 C64 1.413(5) .
C63 H63A 0.9300 .
C64 C65 1.404(4) .
C64 C66 1.413(5) .
C66 C67 1.362(6) .
C66 H66A 0.9300 .
C67 C68 1.391(5) .
C67 H67A 0.9300 .
C68 H68A 0.9300 .
C69 C70 1.402(5) .
C69 H69A 0.9300 .
C70 C71 1.353(5) .
C70 H70A 0.9300 .
C71 C72 1.420(5) .
C71 H71A 0.9300 .
C72 C73 1.399(5) .
C72 C74 1.416(5) .
C73 C77 1.438(4) .
C74 C75 1.357(5) .
C74 H74A 0.9300 .
C75 C76 1.427(5) .
C75 H75A 0.9300 .
C76 C77 1.398(4) .
C76 C78 1.402(5) .
C78 C79 1.364(5) .
C78 H78A 0.9300 .
C79 C80 1.393(5) .
C79 H79A 0.9300 .
C80 H80A 0.9300 .
