#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/1/52/00/1520089.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_1520089
loop_
_publ_author_name
'Zhao, Liang'
'Duan, Ran'
'Zhuang, Peng-Fei'
'Zheng, Hui'
'Jiao, Cheng-Qi'
'Wang, Jun-Li'
'He, Cheng'
'Liu, Tao'
_publ_section_title
;
 12-Metal 36-membered ring based W(V)-Co(II) layers showing spin-glass
 behavior.
;
_journal_issue                   28
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12613
_journal_page_last               12617
_journal_paper_doi               10.1039/c5dt01318f
_journal_volume                  44
_journal_year                    2015
_chemical_formula_sum            'C172 H130 Co3 N28 O6 W2'
_chemical_formula_weight         3229.53
_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
_audit_update_record
;
2015-05-09 deposited with the CCDC.
2015-05-27 downloaded from the CCDC.
;
_cell_angle_alpha                111.2220(10)
_cell_angle_beta                 99.7680(10)
_cell_angle_gamma                104.3450(10)
_cell_formula_units_Z            1
_cell_length_a                   15.2452(3)
_cell_length_b                   16.9866(4)
_cell_length_c                   17.9387(4)
_cell_measurement_reflns_used    6682
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      22.06
_cell_measurement_theta_min      2.18
_cell_volume                     4018.72(16)
_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  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0563
_diffrn_reflns_av_sigmaI/netI    0.0760
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            35090
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.62
_exptl_absorpt_coefficient_mu    1.792
_exptl_absorpt_correction_T_max  0.9001
_exptl_absorpt_correction_T_min  0.7046
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.334
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1635
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.899
_refine_diff_density_min         -1.760
_refine_diff_density_rms         0.134
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1082
_refine_ls_number_reflns         14143
_refine_ls_number_restraints     2912
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0899
_refine_ls_R_factor_gt           0.0642
_refine_ls_shift/su_max          0.028
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1050P)²+0.4045P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1675
_refine_ls_wR_factor_ref         0.1814
_reflns_number_gt                10429
_reflns_number_total             14143
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5dt01318f2.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

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

Automatic conversion script
Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 1520088--1520089.cif.
;
_cod_original_cell_volume        4018.72(15)
_cod_original_sg_symbol_H-M      'P-1   '
_cod_database_code               1520089
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
W1 W 1.151636(18) 0.281582(19) 0.300556(16) 0.03850(12) Uani 1 1 d U A .
Co1 Co 1.0000 0.5000 0.5000 0.0392(3) Uani 1 2 d S . .
Co2 Co 1.5000 0.5000 0.5000 0.0421(3) Uani 1 2 d S . .
Co3 Co 1.0000 0.0000 0.0000 0.0433(3) Uani 1 2 d S . .
N1 N 1.0740(4) 0.4265(4) 0.4282(3) 0.0400(13) Uani 1 1 d U . .
N2 N 1.3578(4) 0.4286(4) 0.4277(4) 0.0485(15) Uani 1 1 d U . .
N3 N 1.0557(4) 0.1172(4) 0.1114(4) 0.0505(15) Uani 1 1 d U . .
N4 N 1.2896(5) 0.1569(5) 0.2819(4) 0.069(2) Uani 1 1 d U . .
N5 N 1.2806(14) 0.3773(12) 0.2048(11) 0.065(5) Uani 0.558(5) 1 d PU A 1
N5' N 1.2778(17) 0.3314(16) 0.1844(13) 0.066(6) Uani 0.442(5) 1 d PU A 2
N6 N 1.0184(5) 0.3500(5) 0.1900(4) 0.0634(19) Uani 1 1 d U A .
N7 N 0.9498(5) 0.1444(5) 0.2894(5) 0.069(2) Uani 1 1 d U A .
N8 N 1.1845(6) 0.2532(5) 0.4749(5) 0.071(2) Uani 1 1 d U A .
N9 N 1.4890(4) 0.6158(5) 0.4808(4) 0.0510(14) Uani 1 1 d U . .
N10 N 1.5440(4) 0.4627(4) 0.3841(4) 0.0503(15) Uani 1 1 d U . .
N11 N 1.0150(4) -0.0763(5) 0.0725(4) 0.0552(14) Uani 1 1 d U . .
N12 N 0.8571(4) -0.0099(4) 0.0049(4) 0.0449(14) Uani 1 1 d U . .
N13 N 1.0398(4) 0.4543(4) 0.5935(4) 0.0463(14) Uani 1 1 d U . .
N14 N 0.8691(4) 0.3860(4) 0.4331(4) 0.0429(14) Uani 1 1 d U . .
C1 C 1.1048(5) 0.3788(5) 0.3845(4) 0.0430(14) Uani 1 1 d U . .
C2 C 1.2850(5) 0.3818(5) 0.3848(4) 0.0437(14) Uani 1 1 d U . .
C3 C 1.0915(5) 0.1762(5) 0.1760(5) 0.0496(15) Uani 1 1 d U . .
C4 C 1.2403(5) 0.1988(6) 0.2883(5) 0.0524(16) Uani 1 1 d U . .
C5 C 1.2343(5) 0.3296(6) 0.2297(5) 0.0539(14) Uani 1 1 d U . .
C6 C 1.0625(5) 0.3262(5) 0.2298(5) 0.0493(16) Uani 1 1 d U . .
C7 C 1.0195(6) 0.1954(6) 0.2936(5) 0.0534(15) Uani 1 1 d U . .
C8 C 1.5247(6) 0.6995(6) 0.5404(5) 0.0560(16) Uani 1 1 d U . .
H8A H 1.5646 0.7104 0.5911 0.067 Uiso 1 1 calc R . .
C9 C 1.5048(6) 0.7706(6) 0.5303(6) 0.0648(18) Uani 1 1 d U . .
H9A H 1.5315 0.8277 0.5739 0.078 Uiso 1 1 calc R . .
C10 C 1.4457(7) 0.7584(7) 0.4561(6) 0.0679(17) Uani 1 1 d U . .
C11 C 1.4170(7) 0.6728(7) 0.3925(6) 0.075(2) Uani 1 1 d U . .
H11A H 1.3837 0.6617 0.3392 0.090 Uiso 1 1 calc R . .
C12 C 1.4368(6) 0.6043(7) 0.4069(6) 0.0670(17) Uani 1 1 d U . .
H12A H 1.4129 0.5471 0.3634 0.080 Uiso 1 1 calc R . .
C13 C 1.4139(7) 0.8271(7) 0.4430(7) 0.0757(18) Uani 1 1 d U . .
H13A H 1.3959 0.8208 0.3884 0.091 Uiso 1 1 calc R . .
C14 C 1.4085(7) 0.8953(7) 0.4998(7) 0.0782(18) Uani 1 1 d U . .
H14A H 1.4349 0.9048 0.5544 0.094 Uiso 1 1 calc R . .
C15 C 1.3657(8) 0.9613(7) 0.4903(7) 0.0801(18) Uani 1 1 d U . .
C16 C 1.3769(9) 1.0353(8) 0.5666(8) 0.099(2) Uani 1 1 d U . .
H16A H 1.4069 1.0375 0.6173 0.118 Uiso 1 1 calc R . .
C17 C 1.3434(9) 1.1041(9) 0.5655(8) 0.100(2) Uani 1 1 d U . .
H17A H 1.3511 1.1535 0.6141 0.120 Uiso 1 1 calc R . .
C18 C 1.2957(9) 1.0938(8) 0.4836(8) 0.094(2) Uani 1 1 d U . .
H18A H 1.2658 1.1344 0.4801 0.113 Uiso 1 1 calc R . .
C19 C 1.2931(8) 1.0255(8) 0.4101(8) 0.092(2) Uani 1 1 d U . .
H19A H 1.2641 1.0216 0.3583 0.110 Uiso 1 1 calc R . .
C20 C 1.3344(8) 0.9644(7) 0.4162(7) 0.0828(19) Uani 1 1 d U . .
H20A H 1.3412 0.9238 0.3682 0.099 Uiso 1 1 calc R . .
C21 C 1.6241(6) 0.5166(6) 0.3833(5) 0.0662(19) Uani 1 1 d U . .
H21A H 1.6640 0.5623 0.4339 0.079 Uiso 1 1 calc R . .
C22 C 1.6510(7) 0.5089(7) 0.3133(6) 0.084(2) Uani 1 1 d U . .
H22A H 1.7088 0.5467 0.3169 0.101 Uiso 1 1 calc R . .
C23 C 1.5896(7) 0.4425(7) 0.2345(6) 0.085(2) Uani 1 1 d U . .
C24 C 1.5093(6) 0.3857(6) 0.2359(5) 0.0712(19) Uani 1 1 d U . .
H24A H 1.4686 0.3388 0.1864 0.085 Uiso 1 1 calc R . .
C25 C 1.4882(6) 0.3978(6) 0.3105(5) 0.0610(17) Uani 1 1 d U . .
H25A H 1.4324 0.3589 0.3093 0.073 Uiso 1 1 calc R . .
C26 C 1.6192(8) 0.4344(7) 0.1610(6) 0.093(2) Uani 1 1 d U A .
H26A H 1.6836 0.4514 0.1662 0.111 Uiso 1 1 calc R . .
C27 C 1.5575(8) 0.4030(7) 0.0845(6) 0.0900(19) Uani 1 1 d U . .
H27A H 1.4922 0.3882 0.0735 0.108 Uiso 1 1 calc R A 1
C28 C 1.6120(15) 0.3955(13) 0.0178(11) 0.082(2) Uani 0.558(5) 1 d PU A 1
C29 C 1.6962(13) 0.3812(12) 0.0094(11) 0.082(2) Uani 0.558(5) 1 d PU A 1
H29A H 1.7313 0.3696 0.0494 0.098 Uiso 0.558(5) 1 calc PR A 1
C30 C 1.7288(14) 0.3836(12) -0.0561(11) 0.085(2) Uani 0.558(5) 1 d PU A 1
H30A H 1.7857 0.3748 -0.0614 0.102 Uiso 0.558(5) 1 calc PR A 1
C31 C 1.6707(14) 0.4004(12) -0.1170(11) 0.085(2) Uani 0.558(5) 1 d PU A 1
H31A H 1.6929 0.4053 -0.1609 0.102 Uiso 0.558(5) 1 calc PR A 1
C32 C 1.5900(15) 0.4088(14) -0.1136(12) 0.085(2) Uani 0.558(5) 1 d PU A 1
H32A H 1.5545 0.4170 -0.1560 0.102 Uiso 0.558(5) 1 calc PR A 1
C33 C 1.5538(16) 0.4059(13) -0.0459(12) 0.085(2) Uani 0.558(5) 1 d PU A 1
H33A H 1.4947 0.4106 -0.0437 0.102 Uiso 0.558(5) 1 calc PR A 1
C31' C 1.5403(18) 0.4280(16) -0.1583(15) 0.086(3) Uani 0.442(5) 1 d PU A 2
H31B H 1.5379 0.4393 -0.2054 0.103 Uiso 0.442(5) 1 calc PR A 2
C32' C 1.4709(18) 0.3742(16) -0.1493(14) 0.086(3) Uani 0.442(5) 1 d PU A 2
H32B H 1.4193 0.3383 -0.1962 0.103 Uiso 0.442(5) 1 calc PR A 2
C33' C 1.4661(18) 0.3649(16) -0.0758(13) 0.085(2) Uani 0.442(5) 1 d PU A 2
H33B H 1.4119 0.3245 -0.0763 0.102 Uiso 0.442(5) 1 calc PR A 2
C29' C 1.6177(18) 0.4705(16) -0.0122(14) 0.087(2) Uani 0.442(5) 1 d PU A 2
H29B H 1.6678 0.5101 0.0349 0.105 Uiso 0.442(5) 1 calc PR A 2
C30' C 1.6208(19) 0.4680(18) -0.0873(14) 0.088(3) Uani 0.442(5) 1 d PU A 2
H30B H 1.6790 0.4938 -0.0932 0.105 Uiso 0.442(5) 1 calc PR A 2
C28' C 1.5368(19) 0.4121(17) -0.0041(15) 0.085(2) Uani 0.442(5) 1 d PU A 2
C34 C 1.0258(6) -0.0448(7) 0.1566(6) 0.0685(17) Uani 1 1 d U . .
H34A H 1.0169 0.0096 0.1831 0.082 Uiso 1 1 calc R . .
C35 C 1.0485(7) -0.0872(7) 0.2034(7) 0.082(2) Uani 1 1 d U . .
H35A H 1.0527 -0.0623 0.2600 0.099 Uiso 1 1 calc R . .
C36 C 1.0653(7) -0.1660(7) 0.1695(7) 0.077(2) Uani 1 1 d DU . .
C37 C 1.0560(7) -0.2003(7) 0.0864(7) 0.080(2) Uani 1 1 d U . .
H37A H 1.0677 -0.2534 0.0609 0.096 Uiso 1 1 calc R . .
C38 C 1.0285(7) -0.1552(6) 0.0379(7) 0.0727(19) Uani 1 1 d U . .
H38A H 1.0196 -0.1813 -0.0194 0.087 Uiso 1 1 calc R . .
C39 C 1.0966(7) -0.2066(8) 0.2292(7) 0.088(2) Uani 1 1 d DU . .
H39A H 1.1033 -0.1761 0.2857 0.105 Uiso 1 1 calc R . .
C40 C 1.1129(8) -0.2771(8) 0.2055(8) 0.0910(18) Uani 1 1 d U . .
H40A H 1.1076 -0.3054 0.1490 0.109 Uiso 1 1 calc R . .
C41 C 1.1413(8) -0.3237(8) 0.2607(8) 0.0901(19) Uani 1 1 d U . .
C42 C 1.1570(8) -0.2831(8) 0.3491(8) 0.097(2) Uani 1 1 d U . .
H42A H 1.1519 -0.2271 0.3767 0.116 Uiso 1 1 calc R . .
C43 C 1.1811(8) -0.3350(8) 0.3922(8) 0.092(2) Uani 1 1 d U . .
H43A H 1.1899 -0.3139 0.4495 0.111 Uiso 1 1 calc R . .
C44 C 1.1910(8) -0.4133(9) 0.3500(8) 0.101(2) Uani 1 1 d U . .
H44A H 1.2061 -0.4460 0.3790 0.121 Uiso 1 1 calc R . .
C45 C 1.1801(8) -0.4476(9) 0.2668(8) 0.106(3) Uani 1 1 d U . .
H45A H 1.1878 -0.5027 0.2401 0.127 Uiso 1 1 calc R . .
C46 C 1.1571(8) -0.4000(9) 0.2201(8) 0.102(2) Uani 1 1 d U . .
H46A H 1.1532 -0.4207 0.1636 0.122 Uiso 1 1 calc R . .
C47 C 0.8297(5) 0.0118(5) 0.0751(5) 0.0535(16) Uani 1 1 d U . .
H47A H 0.8765 0.0428 0.1260 0.064 Uiso 1 1 calc R . .
C48 C 0.7372(5) -0.0089(6) 0.0765(5) 0.0553(17) Uani 1 1 d U . .
H48A H 0.7228 0.0075 0.1271 0.066 Uiso 1 1 calc R . .
C49 C 0.6649(5) -0.0547(5) 0.0016(5) 0.0485(15) Uani 1 1 d U . .
C50 C 0.6920(5) -0.0746(5) -0.0709(5) 0.0473(15) Uani 1 1 d U . .
H50A H 0.6467 -0.1043 -0.1227 0.057 Uiso 1 1 calc R . .
C51 C 0.7866(5) -0.0502(5) -0.0658(5) 0.0483(16) Uani 1 1 d U . .
H51A H 0.8027 -0.0629 -0.1155 0.058 Uiso 1 1 calc R . .
C52 C 0.5661(5) -0.0821(5) 0.0023(5) 0.0519(15) Uani 1 1 d U . .
H52A H 0.5531 -0.0565 0.0527 0.062 Uiso 1 1 calc R . .
C53 C 0.4946(5) -0.1402(6) -0.0627(5) 0.0582(16) Uani 1 1 d U . .
H53A H 0.5097 -0.1663 -0.1119 0.070 Uiso 1 1 calc R . .
C54 C 0.3945(5) -0.1691(6) -0.0677(5) 0.0546(16) Uani 1 1 d U . .
C55 C 0.3593(6) -0.1392(6) -0.0020(6) 0.0601(16) Uani 1 1 d U . .
H55A H 0.4011 -0.0983 0.0499 0.072 Uiso 1 1 calc R . .
C56 C 0.2629(6) -0.1674(6) -0.0095(6) 0.0664(17) Uani 1 1 d U . .
H56A H 0.2410 -0.1460 0.0366 0.080 Uiso 1 1 calc R . .
C57 C 0.2014(6) -0.2267(7) -0.0854(6) 0.075(2) Uani 1 1 d U . .
H57A H 0.1369 -0.2463 -0.0912 0.090 Uiso 1 1 calc R . .
C58 C 0.2339(7) -0.2578(7) -0.1537(6) 0.083(2) Uani 1 1 d U . .
H58A H 0.1914 -0.2966 -0.2057 0.100 Uiso 1 1 calc R . .
C59 C 0.3296(6) -0.2316(7) -0.1449(6) 0.075(2) Uani 1 1 d U . .
H59A H 0.3514 -0.2555 -0.1906 0.090 Uiso 1 1 calc R . .
C60 C 1.0473(6) 0.5020(7) 0.6723(5) 0.068(2) Uani 1 1 d U . .
H60A H 1.0318 0.5541 0.6852 0.081 Uiso 1 1 calc R . .
C61 C 1.0767(6) 0.4799(7) 0.7375(6) 0.070(2) Uani 1 1 d U . .
H61A H 1.0807 0.5171 0.7917 0.084 Uiso 1 1 calc R . .
C62 C 1.0996(6) 0.4042(7) 0.7224(6) 0.0645(18) Uani 1 1 d U . .
C63 C 1.0929(6) 0.3528(6) 0.6396(5) 0.0601(17) Uani 1 1 d U . .
H63A H 1.1086 0.3008 0.6256 0.072 Uiso 1 1 calc R . .
C64 C 1.0632(5) 0.3789(6) 0.5787(5) 0.0558(16) Uani 1 1 d U . .
H64A H 1.0587 0.3429 0.5240 0.067 Uiso 1 1 calc R . .
C65 C 1.1325(7) 0.3819(7) 0.7929(6) 0.0739(18) Uani 1 1 d U . .
H65A H 1.1234 0.4135 0.8437 0.089 Uiso 1 1 calc R . .
C66 C 1.1721(7) 0.3230(7) 0.7895(6) 0.0752(17) Uani 1 1 d U A .
H66A H 1.1816 0.2922 0.7386 0.090 Uiso 1 1 calc R . .
C67 C 1.2044(7) 0.2988(7) 0.8583(6) 0.0784(18) Uani 1 1 d U . .
C68 C 1.2097(13) 0.3578(14) 0.9387(11) 0.078(2) Uani 0.558(5) 1 d PU A 1
H68A H 1.1959 0.4105 0.9497 0.093 Uiso 0.558(5) 1 calc PR A 1
C69 C 1.2378(14) 0.3303(14) 1.0012(12) 0.077(2) Uani 0.558(5) 1 d PU A 1
H69A H 1.2370 0.3635 1.0550 0.093 Uiso 0.558(5) 1 calc PR A 1
C72 C 1.2071(14) 0.2170(13) 0.8321(12) 0.083(2) Uani 0.558(5) 1 d PU A 1
H72A H 1.1942 0.1806 0.7757 0.099 Uiso 0.558(5) 1 calc PR A 1
C71 C 1.2302(13) 0.1877(14) 0.8934(11) 0.084(2) Uani 0.558(5) 1 d PU A 1
H71A H 1.2211 0.1270 0.8770 0.101 Uiso 0.558(5) 1 calc PR A 1
C71' C 1.3289(17) 0.2370(15) 0.9222(13) 0.079(3) Uani 0.442(5) 1 d PU A 2
H71B H 1.3792 0.2156 0.9256 0.095 Uiso 0.442(5) 1 calc PR A 2
C69' C 1.2128(18) 0.2776(18) 0.9884(15) 0.075(3) Uani 0.442(5) 1 d PU A 2
H69B H 1.1853 0.2834 1.0317 0.090 Uiso 0.442(5) 1 calc PR A 2
C72' C 1.2965(17) 0.2622(16) 0.8601(14) 0.079(2) Uani 0.442(5) 1 d PU A 2
H72B H 1.3268 0.2586 0.8187 0.095 Uiso 0.442(5) 1 calc PR A 2
C68' C 1.1799(18) 0.3063(18) 0.9253(15) 0.078(3) Uani 0.442(5) 1 d PU A 2
H68C H 1.1348 0.3340 0.9343 0.094 Uiso 0.442(5) 1 calc PR A 2
C70 C 1.2693(9) 0.2495(8) 0.9854(7) 0.091(2) Uani 1 1 d U . .
C73 C 0.8682(5) 0.3000(5) 0.3976(5) 0.0575(17) Uani 1 1 d U . .
H73A H 0.9257 0.2899 0.4017 0.069 Uiso 1 1 calc R . .
C74 C 0.7868(5) 0.2277(6) 0.3560(5) 0.0568(17) Uani 1 1 d U . .
H74A H 0.7906 0.1704 0.3325 0.068 Uiso 1 1 calc R . .
C75 C 0.6985(5) 0.2382(5) 0.3484(5) 0.0457(15) Uani 1 1 d U . .
C76 C 0.7013(5) 0.3272(5) 0.3859(5) 0.0483(16) Uani 1 1 d U . .
H76A H 0.6449 0.3393 0.3831 0.058 Uiso 1 1 calc R . .
C77 C 0.7854(5) 0.3966(5) 0.4265(4) 0.0426(15) Uani 1 1 d U . .
H77A H 0.7836 0.4545 0.4507 0.051 Uiso 1 1 calc R . .
C78 C 0.6092(5) 0.1646(5) 0.3080(5) 0.0470(14) Uani 1 1 d U . .
H78A H 0.5538 0.1784 0.3031 0.056 Uiso 1 1 calc R . .
C79 C 0.6019(5) 0.0777(5) 0.2775(5) 0.0496(14) Uani 1 1 d U . .
H79A H 0.6580 0.0651 0.2783 0.060 Uiso 1 1 calc R . .
C80 C 0.5142(5) 0.0011(5) 0.2429(5) 0.0518(15) Uani 1 1 d U . .
C81 C 0.5221(6) -0.0845(6) 0.2174(5) 0.0617(17) Uani 1 1 d U . .
H81A H 0.5812 -0.0908 0.2188 0.074 Uiso 1 1 calc R . .
C82 C 0.4404(6) -0.1619(6) 0.1891(6) 0.0711(18) Uani 1 1 d U . .
H82A H 0.4456 -0.2187 0.1721 0.085 Uiso 1 1 calc R . .
C83 C 0.3552(6) -0.1514(6) 0.1872(6) 0.0708(19) Uani 1 1 d U . .
H83A H 0.3017 -0.2018 0.1690 0.085 Uiso 1 1 calc R . .
C84 C 0.3455(6) -0.0672(6) 0.2118(6) 0.0649(18) Uani 1 1 d U . .
H84A H 0.2861 -0.0617 0.2100 0.078 Uiso 1 1 calc R . .
C85 C 0.4238(5) 0.0080(6) 0.2388(5) 0.0532(15) Uani 1 1 d U . .
H85A H 0.4168 0.0641 0.2546 0.064 Uiso 1 1 calc R . .
C100 C 1.1729(5) 0.2612(5) 0.4139(5) 0.0498(15) Uani 1 1 d U . .
O1W O 0.7933(6) 1.0015(6) 0.2867(6) 0.119(3) Uani 1 1 d . . .
O2W O 0.0254(18) 0.5897(11) 0.9506(9) 0.200(10) Uani 0.60 1 d PU B 1
O2W' O 0.906(3) 0.484(3) 0.012(2) 0.244(18) Uani 0.40 1 d PU C 2
O4W O 0.290(2) 0.2487(17) 0.6439(14) 0.212(14) Uani 0.40 1 d PDU . .
O3W O 0.897(3) 0.075(3) 0.494(3) 0.222(15) Uani 0.35 1 d PU . .
O5W O 0.096(2) 0.136(2) 0.553(3) 0.18(2) Uani 0.25 1 d PD . .
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'
W W -0.8490 6.8722 '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
C7 W1 C3 71.3(3) . .
C7 W1 C1 80.4(3) . .
C3 W1 C1 135.9(3) . .
C7 W1 C5 144.8(3) . .
C3 W1 C5 76.5(3) . .
C1 W1 C5 115.4(3) . .
C7 W1 C6 82.8(3) . .
C3 W1 C6 72.8(3) . .
C1 W1 C6 70.7(3) . .
C5 W1 C6 74.3(3) . .
C7 W1 C4 103.5(3) . .
C3 W1 C4 74.4(3) . .
C1 W1 C4 146.6(3) . .
C5 W1 C4 80.7(3) . .
C6 W1 C4 142.5(3) . .
C7 W1 C2 144.4(3) . .
C3 W1 C2 141.2(3) . .
C1 W1 C2 78.4(3) . .
C5 W1 C2 70.7(3) . .
C6 W1 C2 116.0(3) . .
C4 W1 C2 80.2(3) . .
C7 W1 C100 73.6(3) . .
C3 W1 C100 125.0(3) . .
C1 W1 C100 75.1(3) . .
C5 W1 C100 139.2(3) . .
C6 W1 C100 141.1(3) . .
C4 W1 C100 74.4(3) . .
C2 W1 C100 73.5(3) . .
N1 Co1 N1 180.0(3) . 2_766
N1 Co1 N13 91.3(2) . 2_766
N1 Co1 N13 88.7(2) 2_766 2_766
N1 Co1 N14 89.8(2) . 2_766
N1 Co1 N14 90.2(2) 2_766 2_766
N13 Co1 N14 93.4(2) 2_766 2_766
N1 Co1 N14 90.2(2) . .
N1 Co1 N14 89.8(2) 2_766 .
N13 Co1 N14 86.6(2) 2_766 .
N14 Co1 N14 180.0(5) 2_766 .
N2 Co2 N2 180.0(2) . 2_866
N2 Co2 N9 90.5(2) . 2_866
N2 Co2 N9 89.5(2) 2_866 2_866
N2 Co2 N10 90.5(2) . 2_866
N2 Co2 N10 89.5(2) 2_866 2_866
N9 Co2 N10 85.4(2) 2_866 2_866
N3 Co3 N3 180.0(5) 2_755 .
N3 Co3 N12 91.5(2) 2_755 2_755
N3 Co3 N12 88.5(2) . 2_755
N3 Co3 N12 88.5(2) 2_755 .
N3 Co3 N12 91.5(2) . .
N12 Co3 N12 180.0(3) 2_755 .
N3 Co3 N11 91.4(3) 2_755 .
N3 Co3 N11 88.6(3) . .
N12 Co3 N11 86.8(2) 2_755 .
N12 Co3 N11 93.2(2) . .
N3 Co3 N11 88.6(3) 2_755 2_755
N3 Co3 N11 91.4(3) . 2_755
N12 Co3 N11 93.2(2) 2_755 2_755
N12 Co3 N11 86.8(2) . 2_755
N11 Co3 N11 180.0(2) . 2_755
C1 N1 Co1 172.4(6) . .
C2 N2 Co2 171.8(6) . .
C3 N3 Co3 172.2(7) . .
C8 N9 C12 116.4(8) . .
C25 N10 C21 116.6(7) . .
C38 N11 C34 114.9(8) . .
C38 N11 Co3 119.7(6) . .
C34 N11 Co3 124.7(6) . .
C51 N12 C47 114.7(6) . .
C51 N12 Co3 119.6(5) . .
C47 N12 Co3 125.2(5) . .
C60 N13 C64 114.9(7) . .
C77 N14 C73 116.0(6) . .
C77 N14 Co1 121.5(5) . .
C73 N14 Co1 122.4(5) . .
N1 C1 W1 175.5(6) . .
N2 C2 W1 174.3(7) . .
N3 C3 W1 175.9(7) . .
N4 C4 W1 177.9(8) . .
N5' C5 N5 35.6(13) . .
N5' C5 W1 161.1(16) . .
N5 C5 W1 163.0(12) . .
N6 C6 W1 176.5(7) . .
N7 C7 W1 175.9(7) . .
N9 C8 C9 122.8(8) . .
N9 C8 H8A 118.6 . .
C9 C8 H8A 118.6 . .
C8 C9 C10 121.2(9) . .
C8 C9 H9A 119.4 . .
C10 C9 H9A 119.4 . .
C11 C10 C9 114.8(9) . .
C11 C10 C13 120.5(9) . .
C9 C10 C13 124.7(10) . .
C12 C11 C10 121.1(9) . .
C12 C11 H11A 119.5 . .
C10 C11 H11A 119.5 . .
N9 C12 C11 123.2(9) . .
N9 C12 H12A 118.4 . .
C11 C12 H12A 118.4 . .
C14 C13 C10 125.4(10) . .
C14 C13 H13A 117.3 . .
C10 C13 H13A 117.3 . .
C13 C14 C15 128.1(10) . .
C13 C14 H14A 115.9 . .
C15 C14 H14A 115.9 . .
C20 C15 C16 119.5(10) . .
C20 C15 C14 124.1(10) . .
C16 C15 C14 115.2(10) . .
C17 C16 C15 120.6(12) . .
C17 C16 H16A 119.7 . .
C15 C16 H16A 119.7 . .
C16 C17 C18 115.6(12) . .
C16 C17 H17A 122.2 . .
C18 C17 H17A 122.2 . .
C19 C18 C17 122.5(11) . .
C19 C18 H18A 118.7 . .
C17 C18 H18A 118.7 . .
C20 C19 C18 118.2(11) . .
C20 C19 H19A 120.9 . .
C18 C19 H19A 120.9 . .
C15 C20 C19 121.9(11) . .
C15 C20 H20A 119.0 . .
C19 C20 H20A 119.0 . .
N10 C21 C22 124.2(8) . .
N10 C21 H21A 117.9 . .
C22 C21 H21A 117.9 . .
C21 C22 C23 119.2(9) . .
C21 C22 H22A 120.4 . .
C23 C22 H22A 120.4 . .
C24 C23 C22 116.3(9) . .
C24 C23 C26 124.8(9) . .
C22 C23 C26 118.7(9) . .
C23 C24 C25 120.4(8) . .
C23 C24 H24A 119.8 . .
C25 C24 H24A 119.8 . .
N10 C25 C24 123.1(8) . .
N10 C25 H25A 118.4 . .
C24 C25 H25A 118.4 . .
C27 C26 C23 122.9(10) . .
C27 C26 H26A 118.5 . .
C23 C26 H26A 118.5 . .
C26 C27 C28 109.9(12) . .
C26 C27 C28' 145.7(12) . .
C28 C27 C28' 47.1(11) . .
C26 C27 H27A 125.1 . .
C28 C27 H27A 125.1 . .
C28' C27 H27A 82.7 . .
C29 C28 C33 120.1(17) . .
C29 C28 C27 135.6(18) . .
C33 C28 C27 104.4(18) . .
C30 C29 C28 122(2) . .
C30 C29 H29A 119.2 . .
C28 C29 H29A 119.2 . .
C29 C30 C31 117(2) . .
C29 C30 H30A 121.7 . .
C31 C30 H30A 121.7 . .
C32 C31 C30 123.3(19) . .
C32 C31 H31A 118.4 . .
C30 C31 H31A 118.4 . .
C31 C32 C33 121(2) . .
C31 C32 H32A 119.4 . .
C33 C32 H32A 119.4 . .
C28 C33 C32 117(2) . .
C28 C33 H33A 121.5 . .
C32 C33 H33A 121.5 . .
C32' C31' C30' 112(2) . .
C32' C31' H31B 124.1 . .
C30' C31' H31B 124.1 . .
C31' C32' C33' 126(2) . .
C31' C32' H32B 117.0 . .
C33' C32' H32B 117.0 . .
C28' C33' C32' 123(2) . .
C28' C33' H33B 118.7 . .
C32' C33' H33B 118.7 . .
C30' C29' C28' 120(2) . .
C30' C29' H29B 119.9 . .
C28' C29' H29B 119.9 . .
C29' C30' C31' 124(2) . .
C29' C30' H30B 118.1 . .
C31' C30' H30B 118.1 . .
C33' C28' C29' 113(2) . .
C33' C28' C27 132(2) . .
C29' C28' C27 113(2) . .
C35 C34 N11 124.5(10) . .
C35 C34 H34A 117.8 . .
N11 C34 H34A 117.8 . .
C34 C35 C36 121.2(11) . .
C34 C35 H35A 119.4 . .
C36 C35 H35A 119.4 . .
C37 C36 C35 117.0(10) . .
C37 C36 C39 125.7(10) . .
C35 C36 C39 117.3(10) . .
C36 C37 C38 120.4(10) . .
C36 C37 H37A 119.8 . .
C38 C37 H37A 119.8 . .
N11 C38 C37 122.0(10) . .
N11 C38 H38A 119.0 . .
C37 C38 H38A 119.0 . .
C40 C39 C36 122.8(12) . .
C40 C39 H39A 118.6 . .
C36 C39 H39A 118.6 . .
C39 C40 C41 126.0(12) . .
C39 C40 H40A 117.0 . .
C41 C40 H40A 117.0 . .
C46 C41 C42 123.8(12) . .
C46 C41 C40 114.5(11) . .
C42 C41 C40 121.4(12) . .
C41 C42 C43 115.3(12) . .
C41 C42 H42A 122.4 . .
C43 C42 H42A 122.4 . .
C44 C43 C42 119.9(12) . .
C44 C43 H43A 120.1 . .
C42 C43 H43A 120.1 . .
C43 C44 C45 123.2(13) . .
C43 C44 H44A 118.4 . .
C45 C44 H44A 118.4 . .
C44 C45 C46 120.3(14) . .
C44 C45 H45A 119.9 . .
C46 C45 H45A 119.9 . .
C41 C46 C45 117.2(13) . .
C41 C46 H46A 121.4 . .
C45 C46 H46A 121.4 . .
N12 C47 C48 124.3(7) . .
N12 C47 H47A 117.8 . .
C48 C47 H47A 117.8 . .
C47 C48 C49 119.6(7) . .
C47 C48 H48A 120.2 . .
C49 C48 H48A 120.2 . .
C50 C49 C48 116.6(7) . .
C50 C49 C52 123.3(7) . .
C48 C49 C52 120.0(7) . .
C51 C50 C49 119.4(7) . .
C51 C50 H50A 120.3 . .
C49 C50 H50A 120.3 . .
N12 C51 C50 125.2(7) . .
N12 C51 H51A 117.4 . .
C50 C51 H51A 117.4 . .
C53 C52 C49 124.9(8) . .
C53 C52 H52A 117.5 . .
C49 C52 H52A 117.5 . .
C52 C53 C54 128.3(8) . .
C52 C53 H53A 115.9 . .
C54 C53 H53A 115.9 . .
C55 C54 C59 117.4(8) . .
C55 C54 C53 124.1(8) . .
C59 C54 C53 118.5(8) . .
C54 C55 C56 122.4(8) . .
C54 C55 H55A 118.8 . .
C56 C55 H55A 118.8 . .
C57 C56 C55 119.1(9) . .
C57 C56 H56A 120.5 . .
C55 C56 H56A 120.5 . .
C56 C57 C58 120.4(9) . .
C56 C57 H57A 119.8 . .
C58 C57 H57A 119.8 . .
C57 C58 C59 120.1(9) . .
C57 C58 H58A 120.0 . .
C59 C58 H58A 120.0 . .
C58 C59 C54 120.6(9) . .
C58 C59 H59A 119.7 . .
C54 C59 H59A 119.7 . .
N13 C60 C61 124.5(9) . .
N13 C60 H60A 117.7 . .
C61 C60 H60A 117.7 . .
C62 C61 C60 120.5(9) . .
C62 C61 H61A 119.8 . .
C60 C61 H61A 119.8 . .
C61 C62 C63 116.2(9) . .
C61 C62 C65 120.0(9) . .
C63 C62 C65 123.8(9) . .
C64 C63 C62 120.0(9) . .
C64 C63 H63A 120.0 . .
C62 C63 H63A 120.0 . .
N13 C64 C63 124.0(8) . .
N13 C64 H64A 118.0 . .
C63 C64 H64A 118.0 . .
C66 C65 C62 125.7(10) . .
C66 C65 H65A 117.1 . .
C62 C65 H65A 117.1 . .
C65 C66 C67 126.7(10) . .
C65 C66 H66A 116.6 . .
C67 C66 H66A 116.6 . .
C68' C67 C72 100.2(16) . .
C68' C67 C68 34.4(11) . .
C72 C67 C68 129.1(14) . .
C68' C67 C66 132.6(16) . .
C72 C67 C66 113.3(12) . .
C68 C67 C66 116.4(13) . .
C68' C67 C72' 108.5(16) . .
C72 C67 C72' 49.6(11) . .
C68 C67 C72' 110.8(13) . .
C66 C67 C72' 118.7(11) . .
C67 C68 C69 114.1(18) . .
C67 C68 H68A 123.0 . .
C69 C68 H68A 123.0 . .
C68 C69 C70 123.4(17) . .
C68 C69 H69A 118.3 . .
C70 C69 H69A 118.3 . .
C67 C72 C71 116.2(18) . .
C67 C72 H72A 121.9 . .
C71 C72 H72A 121.9 . .
C72 C71 C70 123.3(17) . .
C72 C71 H71A 118.4 . .
C70 C71 H71A 118.4 . .
C72' C71' C70 111(2) . .
C72' C71' H71B 124.6 . .
C70 C71' H71B 124.6 . .
C70 C69' C68' 120(2) . .
C70 C69' H69B 119.9 . .
C68' C69' H69B 119.9 . .
C71' C72' C67 121(2) . .
C71' C72' H72B 119.4 . .
C67 C72' H72B 119.4 . .
C67 C68' C69' 129(2) . .
C67 C68' H68C 115.4 . .
C69' C68' H68C 115.4 . .
C69' C70 C71 95.7(18) . .
C69' C70 C69 31.0(14) . .
C71 C70 C69 108.5(13) . .
C69' C70 C71' 129.5(18) . .
C71 C70 C71' 55.3(11) . .
C69 C70 C71' 113.4(13) . .
N14 C73 C74 123.2(7) . .
N14 C73 H73A 118.4 . .
C74 C73 H73A 118.4 . .
C73 C74 C75 121.2(8) . .
C73 C74 H74A 119.4 . .
C75 C74 H74A 119.4 . .
C74 C75 C76 114.6(7) . .
C74 C75 C78 124.3(7) . .
C76 C75 C78 121.1(6) . .
C77 C76 C75 121.3(7) . .
C77 C76 H76A 119.3 . .
C75 C76 H76A 119.3 . .
N14 C77 C76 123.7(7) . .
N14 C77 H77A 118.2 . .
C76 C77 H77A 118.2 . .
C79 C78 C75 123.9(7) . .
C79 C78 H78A 118.1 . .
C75 C78 H78A 118.1 . .
C78 C79 C80 126.1(7) . .
C78 C79 H79A 116.9 . .
C80 C79 H79A 116.9 . .
C81 C80 C85 118.2(7) . .
C81 C80 C79 117.2(7) . .
C85 C80 C79 124.5(7) . .
C80 C81 C82 120.5(8) . .
C80 C81 H81A 119.7 . .
C82 C81 H81A 119.7 . .
C83 C82 C81 118.9(9) . .
C83 C82 H82A 120.5 . .
C81 C82 H82A 120.5 . .
C82 C83 C84 121.6(9) . .
C82 C83 H83A 119.2 . .
C84 C83 H83A 119.2 . .
C85 C84 C83 120.0(8) . .
C85 C84 H84A 120.0 . .
C83 C84 H84A 120.0 . .
C84 C85 C80 120.8(8) . .
C84 C85 H85A 119.6 . .
C80 C85 H85A 119.6 . .
N8 C100 W1 177.9(7) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
W1 C7 2.131(8) .
W1 C3 2.153(7) .
W1 C1 2.157(7) .
W1 C5 2.157(8) .
W1 C6 2.157(8) .
W1 C4 2.162(8) .
W1 C2 2.167(8) .
W1 C100 2.168(9) .
Co1 N1 2.125(5) .
Co1 N1 2.125(5) 2_766
Co1 N13 2.148(6) 2_766
Co1 N14 2.182(6) 2_766
Co1 N14 2.182(6) .
Co2 N2 2.111(6) .
Co2 N2 2.111(6) 2_866
Co2 N9 2.157(7) 2_866
Co2 N10 2.215(6) 2_866
Co3 N3 2.094(6) 2_755
Co3 N3 2.094(6) .
Co3 N12 2.162(5) 2_755
Co3 N12 2.162(5) .
Co3 N11 2.165(7) .
Co3 N11 2.165(7) 2_755
N1 C1 1.160(8) .
N2 C2 1.134(9) .
N3 C3 1.148(9) .
N4 C4 1.148(9) .
N5 C5 1.20(2) .
N5' C5 1.14(2) .
N6 C6 1.142(10) .
N7 C7 1.164(10) .
N8 C100 1.141(10) .
N9 C8 1.334(10) .
N9 C12 1.344(11) .
N10 C25 1.335(10) .
N10 C21 1.339(10) .
N11 C38 1.342(11) .
N11 C34 1.370(11) .
N12 C51 1.333(9) .
N12 C47 1.347(9) .
N13 C60 1.319(10) .
N13 C64 1.361(10) .
N14 C77 1.325(9) .
N14 C73 1.361(9) .
C8 C9 1.381(12) .
C8 H8A 0.9300 .
C9 C10 1.388(12) .
C9 H9A 0.9300 .
C10 C11 1.386(13) .
C10 C13 1.447(13) .
C11 C12 1.370(13) .
C11 H11A 0.9300 .
C12 H12A 0.9300 .
C13 C14 1.267(13) .
C13 H13A 0.9300 .
C14 C15 1.475(14) .
C14 H14A 0.9300 .
C15 C20 1.359(13) .
C15 C16 1.433(15) .
C16 C17 1.391(16) .
C16 H16A 0.9300 .
C17 C18 1.451(16) .
C17 H17A 0.9300 .
C18 C19 1.392(15) .
C18 H18A 0.9300 .
C19 C20 1.366(14) .
C19 H19A 0.9300 .
C20 H20A 0.9300 .
C21 C22 1.357(12) .
C21 H21A 0.9300 .
C22 C23 1.421(13) .
C22 H22A 0.9300 .
C23 C24 1.367(12) .
C23 C26 1.436(13) .
C24 C25 1.385(11) .
C24 H24A 0.9300 .
C25 H25A 0.9300 .
C26 C27 1.356(14) .
C26 H26A 0.9300 .
C27 C28 1.56(2) .
C27 C28' 1.64(3) .
C27 H27A 0.9300 .
C28 C29 1.39(3) .
C28 C33 1.42(3) .
C29 C30 1.36(2) .
C29 H29A 0.9300 .
C30 C31 1.44(3) .
C30 H30A 0.9300 .
C31 C32 1.28(3) .
C31 H31A 0.9300 .
C32 C33 1.43(3) .
C32 H32A 0.9300 .
C33 H33A 0.9300 .
C31' C32' 1.29(3) .
C31' C30' 1.42(3) .
C31' H31B 0.9300 .
C32' C33' 1.39(3) .
C32' H32B 0.9300 .
C33' C28' 1.35(3) .
C33' H33B 0.9300 .
C29' C30' 1.34(3) .
C29' C28' 1.44(3) .
C29' H29B 0.9300 .
C30' H30B 0.9300 .
C34 C35 1.343(13) .
C34 H34A 0.9300 .
C35 C36 1.365(14) .
C35 H35A 0.9300 .
C36 C37 1.356(14) .
C36 C39 1.540(12) .
C37 C38 1.428(14) .
C37 H37A 0.9300 .
C38 H38A 0.9300 .
C39 C40 1.222(14) .
C39 H39A 0.9300 .
C40 C41 1.545(15) .
C40 H40A 0.9300 .
C41 C46 1.342(16) .
C41 C42 1.429(16) .
C42 C43 1.439(15) .
C42 H42A 0.9300 .
C43 C44 1.332(16) .
C43 H43A 0.9300 .
C44 C45 1.354(16) .
C44 H44A 0.9300 .
C45 C46 1.419(16) .
C45 H45A 0.9300 .
C46 H46A 0.9300 .
C47 C48 1.373(10) .
C47 H47A 0.9300 .
C48 C49 1.393(10) .
C48 H48A 0.9300 .
C49 C50 1.381(10) .
C49 C52 1.466(10) .
C50 C51 1.376(9) .
C50 H50A 0.9300 .
C51 H51A 0.9300 .
C52 C53 1.314(10) .
C52 H52A 0.9300 .
C53 C54 1.460(10) .
C53 H53A 0.9300 .
C54 C55 1.361(11) .
C54 C59 1.405(11) .
C55 C56 1.393(11) .
C55 H55A 0.9300 .
C56 C57 1.362(12) .
C56 H56A 0.9300 .
C57 C58 1.375(13) .
C57 H57A 0.9300 .
C58 C59 1.379(12) .
C58 H58A 0.9300 .
C59 H59A 0.9300 .
C60 C61 1.390(13) .
C60 H60A 0.9300 .
C61 C62 1.360(13) .
C61 H61A 0.9300 .
C62 C63 1.396(12) .
C62 C65 1.489(13) .
C63 C64 1.370(12) .
C63 H63A 0.9300 .
C64 H64A 0.9300 .
C65 C66 1.280(13) .
C65 H65A 0.9300 .
C66 C67 1.482(13) .
C66 H66A 0.9300 .
C67 C68' 1.29(2) .
C67 C72 1.31(2) .
C67 C68 1.40(2) .
C67 C72' 1.67(3) .
C68 C69 1.40(2) .
C68 H68A 0.9300 .
C69 C70 1.51(2) .
C69 H69A 0.9300 .
C72 C71 1.39(2) .
C72 H72A 0.9300 .
C71 C70 1.51(2) .
C71 H71A 0.9300 .
C71' C72' 1.39(3) .
C71' C70 1.56(3) .
C71' H71B 0.9300 .
C69' C70 1.08(3) .
C69' C68' 1.45(3) .
C69' H69B 0.9300 .
C72' H72B 0.9300 .
C68' H68C 0.9300 .
C73 C74 1.368(10) .
C73 H73A 0.9300 .
C74 C75 1.392(10) .
C74 H74A 0.9300 .
C75 C76 1.400(10) .
C75 C78 1.452(10) .
C76 C77 1.371(10) .
C76 H76A 0.9300 .
C77 H77A 0.9300 .
C78 C79 1.343(10) .
C78 H78A 0.9300 .
C79 C80 1.463(10) .
C79 H79A 0.9300 .
C80 C81 1.400(11) .
C80 C85 1.402(11) .
C81 C82 1.425(11) .
C81 H81A 0.9300 .
C82 C83 1.350(12) .
C82 H82A 0.9300 .
C83 C84 1.391(13) .
C83 H83A 0.9300 .
C84 C85 1.375(11) .
C84 H84A 0.9300 .
C85 H85A 0.9300 .
