#------------------------------------------------------------------------------
#$Date: 2016-03-21 02:17:07 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178378 $
#$URL: svn://www.crystallography.net/cod/cif/4/02/00/4020076.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_4020076
loop_
_publ_author_name
'Helen L. Ngo'
'Wenbin Lin'
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              1177
_journal_page_last               1187
_journal_paper_doi               10.1021/jo048333s
_journal_volume                  70
_journal_year                    2005
_chemical_formula_sum            'C73 H80 Cl2 N2 O P2 Ru'
_chemical_formula_weight         1235.30
_space_group_IT_number           146
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'R 3'
_symmetry_space_group_name_H-M   'R 3 :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            18
_cell_length_a                   24.32(8)
_cell_length_b                   24.32(8)
_cell_length_c                   55.8(3)
_cell_measurement_temperature    173(2)
_cell_volume                     28606(207)
_diffrn_ambient_temperature      173(2)
_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  0.0842
_diffrn_reflns_av_sigmaI/netI    0.1128
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       57
_diffrn_reflns_limit_l_min       -60
_diffrn_reflns_number            48708
_diffrn_reflns_theta_max         23.93
_diffrn_reflns_theta_min         1.03
_exptl_absorpt_coefficient_mu    0.426
_exptl_crystal_density_diffrn    1.291
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             11664
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.02(3)
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1433
_refine_ls_number_reflns         17826
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.0932
_refine_ls_R_factor_gt           0.0656
_refine_ls_shift/su_max          0.127
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0714P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1416
_refine_ls_wR_factor_ref         0.1542
_reflns_number_gt                13874
_reflns_number_total             17826
_reflns_threshold_expression     >2sigma(I)
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Hexagonal' changed to 'hexagonal'
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      'R ?'
_cod_database_code               4020076
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
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
Ru1 Ru 1.15236(3) 1.33335(3) 0.746923(14) 0.02181(18) Uani 1 1 d . . .
Ru2 Ru 0.46852(3) 0.46852(3) 0.913592(14) 0.01980(17) Uani 1 1 d . . .
Cl1 Cl 1.15641(11) 1.36945(11) 0.78711(4) 0.0318(6) Uani 1 1 d . . .
Cl2 Cl 0.43592(11) 0.47109(11) 0.95387(4) 0.0333(6) Uani 1 1 d . . .
Cl3 Cl 1.12019(11) 1.29705(11) 0.70673(4) 0.0309(6) Uani 1 1 d . . .
Cl4 Cl 0.47097(11) 0.43585(11) 0.87329(4) 0.0336(6) Uani 1 1 d . . .
P1 P 1.25224(11) 1.40715(10) 0.73902(5) 0.0248(6) Uani 1 1 d . . .
P2 P 1.17835(11) 1.25955(10) 0.75484(5) 0.0251(6) Uani 1 1 d . . .
P3 P 0.56862(10) 0.49613(10) 0.92088(5) 0.0227(6) Uani 1 1 d . . .
P4 P 0.49586(10) 0.56851(10) 0.90642(5) 0.0226(6) Uani 1 1 d . . .
N1 N 1.0551(3) 1.2739(3) 0.75512(14) 0.0217(18) Uani 1 1 d . . .
H1B H 1.0363 1.2439 0.7432 0.026 Uiso 1 1 calc R . .
H1C H 1.0515 1.2529 0.7693 0.026 Uiso 1 1 calc R . .
N2 N 1.1150(3) 1.3931(3) 0.73892(14) 0.0240(19) Uani 1 1 d . . .
H2A H 1.1269 1.4234 0.7507 0.029 Uiso 1 1 calc R . .
H2B H 1.1318 1.4136 0.7247 0.029 Uiso 1 1 calc R . .
N3 N 0.4315(3) 0.3713(3) 0.92062(15) 0.032(2) Uani 1 1 d . . .
H3B H 0.4463 0.3549 0.9091 0.039 Uiso 1 1 calc R . .
H3C H 0.4471 0.3673 0.9351 0.039 Uiso 1 1 calc R . .
N4 N 0.3714(2) 0.4321(2) 0.90640(12) 0.028(2) Uani 1 1 d . . .
H4A H 0.3550 0.4469 0.9179 0.034 Uiso 1 1 calc R . .
H4B H 0.3676 0.4478 0.8919 0.034 Uiso 1 1 calc R . .
C1 C 1.2515(2) 1.5101(2) 0.72033(12) 0.035(3) Uani 1 1 d R . .
H1A H 1.2550 1.4928 0.7055 0.042 Uiso 1 1 calc R . .
C2 C 1.2555(4) 1.4830(4) 0.74175(19) 0.030(3) Uani 1 1 d . . .
C3 C 1.2468(4) 1.5061(4) 0.76305(19) 0.030(2) Uani 1 1 d . . .
H3A H 1.2473 1.4861 0.7776 0.036 Uiso 1 1 calc R . .
C4 C 1.2372(5) 1.5572(5) 0.7638(2) 0.044(3) Uani 1 1 d . . .
C5 C 1.2346(4) 1.5831(5) 0.7423(3) 0.050(3) Uani 1 1 d . . .
H5A H 1.2269 1.6177 0.7424 0.060 Uiso 1 1 calc R . .
C6 C 1.2427(4) 1.5611(4) 0.7204(2) 0.040(3) Uani 1 1 d . . .
C7 C 1.1060(4) 1.1836(4) 0.7522(2) 0.030(3) Uani 1 1 d . . .
C8 C 1.0744(4) 1.1606(4) 0.7306(2) 0.033(3) Uani 1 1 d . . .
H8A H 1.0954 1.1803 0.7161 0.039 Uiso 1 1 calc R . .
C9 C 1.0132(5) 1.1100(5) 0.7297(2) 0.042(3) Uani 1 1 d . . .
C10 C 0.9848(5) 1.0829(5) 0.7516(3) 0.054(4) Uani 1 1 d . . .
H10W H 0.9430 1.0473 0.7514 0.065 Uiso 1 1 calc R . .
C11 C 1.0137(5) 1.1046(4) 0.7736(2) 0.042(3) Uani 1 1 d . . .
C12 C 1.0741(4) 1.1545(4) 0.77385(19) 0.028(2) Uani 1 1 d . . .
H12A H 1.0953 1.1702 0.7887 0.033 Uiso 1 1 calc R . .
C13 C 0.5750(4) 0.4243(4) 0.92017(19) 0.025(2) Uani 1 1 d . . .
C14 C 0.5755(4) 0.3982(4) 0.94128(19) 0.029(2) Uani 1 1 d . . .
H14A H 0.5796 0.4212 0.9555 0.035 Uiso 1 1 calc R . .
C15 C 0.5687(5) 0.3120(5) 0.9667(2) 0.063(4) Uani 1 1 d . . .
H15A H 0.5650 0.2704 0.9643 0.095 Uiso 1 1 calc R . .
H15B H 0.5321 0.3069 0.9759 0.095 Uiso 1 1 calc R . .
H15C H 0.6078 0.3396 0.9755 0.095 Uiso 1 1 calc R . .
C16 C 0.5659(4) 0.3081(5) 0.9222(2) 0.042(3) Uani 1 1 d . . .
H16A H 0.5641 0.2682 0.9231 0.051 Uiso 1 1 calc R . .
C17 C 0.5638(4) 0.3325(4) 0.8998(2) 0.041(3) Uani 1 1 d . . .
C18 C 0.5675(4) 0.3913(4) 0.8991(2) 0.034(3) Uani 1 1 d . . .
H18A H 0.5649 0.4088 0.8842 0.041 Uiso 1 1 calc R . .
C19 C 1.3072(4) 1.4032(4) 0.75995(17) 0.023(2) Uani 1 1 d . . .
C20 C 1.3341(4) 1.4461(4) 0.77858(18) 0.030(2) Uani 1 1 d . . .
H20A H 1.3264 1.4807 0.7792 0.037 Uiso 1 1 calc R . .
C21 C 1.3214(4) 1.3558(4) 0.75730(18) 0.028(2) Uani 1 1 d . . .
C22 C 1.3709(4) 1.4423(5) 0.79608(19) 0.035(3) Uani 1 1 d . . .
C23 C 1.3591(4) 1.3497(4) 0.77501(17) 0.028(2) Uani 1 1 d . . .
C24 C 1.2989(4) 1.3107(4) 0.73658(17) 0.024(2) Uani 1 1 d . . .
C25 C 1.2375(4) 1.2630(4) 0.73456(17) 0.024(2) Uani 1 1 d . . .
C26 C 1.2209(4) 1.2199(4) 0.71530(18) 0.031(2) Uani 1 1 d . . .
H26A H 1.1783 1.1859 0.7143 0.038 Uiso 1 1 calc R . .
C27 C 1.2620(4) 1.2240(4) 0.69821(18) 0.032(2) Uani 1 1 d . . .
C28 C 1.3431(4) 1.3169(4) 0.71912(18) 0.030(2) Uani 1 1 d . . .
C29 C 1.2102(4) 1.2482(4) 0.78266(17) 0.023(2) Uani 1 1 d . . .
C30 C 1.2231(4) 1.1995(5) 0.7843(2) 0.044(3) Uani 1 1 d . . .
H30A H 1.2109 1.1700 0.7715 0.053 Uiso 1 1 calc R . .
C31 C 1.2522(5) 1.1918(6) 0.8035(2) 0.048(3) Uani 1 1 d . . .
C32 C 1.2669(6) 1.2314(7) 0.8220(2) 0.064(4) Uani 1 1 d . . .
H32A H 1.2863 1.2250 0.8357 0.077 Uiso 1 1 calc R . .
C33 C 1.2552(5) 1.2802(7) 0.8222(2) 0.060(4) Uani 1 1 d . . .
C34 C 1.3953(5) 1.4876(5) 0.8163(2) 0.052(3) Uani 1 1 d . . .
H34A H 1.3768 1.5153 0.8157 0.078 Uiso 1 1 calc R . .
H34B H 1.4416 1.5135 0.8152 0.078 Uiso 1 1 calc R . .
H34C H 1.3836 1.4642 0.8315 0.078 Uiso 1 1 calc R . .
C35 C 1.4055(4) 1.3653(5) 0.7197(2) 0.038(3) Uani 1 1 d . . .
H35A H 1.4195 1.3944 0.7327 0.046 Uiso 1 1 calc R . .
C36 C 1.4462(5) 1.3722(5) 0.7028(2) 0.045(3) Uani 1 1 d . . .
H36A H 1.4885 1.4066 0.7038 0.054 Uiso 1 1 calc R . .
C37 C 1.4294(5) 1.3313(6) 0.6836(2) 0.048(3) Uani 1 1 d . . .
C38 C 1.2409(5) 1.1784(5) 0.6779(2) 0.049(3) Uani 1 1 d . . .
H38A H 1.1950 1.1494 0.6790 0.074 Uiso 1 1 calc R . .
H38B H 1.2630 1.1540 0.6786 0.074 Uiso 1 1 calc R . .
H38C H 1.2509 1.2018 0.6627 0.074 Uiso 1 1 calc R . .
C39 C 1.4763(5) 1.3424(7) 0.6638(2) 0.077(4) Uani 1 1 d . . .
H39A H 1.4557 1.3094 0.6516 0.116 Uiso 1 1 calc R . .
H39B H 1.5128 1.3409 0.6705 0.116 Uiso 1 1 calc R . .
H39C H 1.4907 1.3841 0.6566 0.116 Uiso 1 1 calc R . .
C40 C 1.3852(4) 1.3935(5) 0.79405(18) 0.034(2) Uani 1 1 d . . .
C41 C 0.3333(4) 0.5644(4) 0.9270(2) 0.037(3) Uani 1 1 d . . .
C42 C 0.3908(4) 0.5675(4) 0.9278(2) 0.038(3) Uani 1 1 d . . .
H42A H 0.4073 0.5640 0.9428 0.046 Uiso 1 1 calc R . .
C43 C 0.4243(4) 0.5755(4) 0.90772(19) 0.022(2) Uani 1 1 d . . .
C44 C 0.3979(4) 0.5748(4) 0.88611(19) 0.027(2) Uani 1 1 d . . .
H44A H 0.4204 0.5778 0.8718 0.033 Uiso 1 1 calc R . .
C45 C 0.3401(5) 0.5699(4) 0.8848(2) 0.034(3) Uani 1 1 d . . .
C46 C 0.3085(5) 0.5656(4) 0.9052(2) 0.044(3) Uani 1 1 d . . .
H46A H 0.2685 0.5635 0.9044 0.053 Uiso 1 1 calc R . .
C47 C 0.3133(5) 0.5689(5) 0.8602(2) 0.055(3) Uani 1 1 d . . .
H47A H 0.2716 0.5654 0.8619 0.082 Uiso 1 1 calc R . .
H47B H 0.3091 0.5325 0.8511 0.082 Uiso 1 1 calc R . .
H47C H 0.3420 0.6082 0.8517 0.082 Uiso 1 1 calc R . .
C48 C 1.3244(4) 1.2729(4) 0.69991(18) 0.032(2) Uani 1 1 d . . .
C49 C 1.3691(3) 1.2814(4) 0.68214(14) 0.045(3) Uani 1 1 d . . .
H49A H 1.3571 1.2525 0.6691 0.054 Uiso 1 1 calc R . .
C50 C 1.3569(3) 1.4671(4) 0.71076(14) 0.040(3) Uani 1 1 d R . .
H50A H 1.3741 1.4955 0.7239 0.048 Uiso 1 1 d R . .
C51 C 1.3928(5) 1.4750(6) 0.6908(3) 0.051(3) Uani 1 1 d . . .
C52 C 1.3694(6) 1.4362(7) 0.6723(2) 0.059(4) Uani 1 1 d . . .
H52A H 1.3955 1.4421 0.6587 0.070 Uiso 1 1 calc R . .
C53 C 1.3074(6) 1.3872(6) 0.6725(2) 0.049(3) Uani 1 1 d . . .
C54 C 1.2718(4) 1.3793(5) 0.69257(18) 0.036(3) Uani 1 1 d . . .
H54A H 1.2293 1.3453 0.6933 0.043 Uiso 1 1 calc R . .
C55 C 1.2964(4) 1.4191(4) 0.71126(17) 0.027(2) Uani 1 1 d . . .
C56 C 1.4322(5) 1.3365(5) 0.8101(2) 0.046(3) Uani 1 1 d . . .
C57 C 1.4080(5) 1.2949(5) 0.7906(2) 0.049(3) Uani 1 1 d . . .
H57A H 1.4165 1.2610 0.7894 0.058 Uiso 1 1 calc R . .
C58 C 1.3736(4) 1.3018(5) 0.77384(19) 0.035(3) Uani 1 1 d . . .
H58A H 1.3585 1.2732 0.7607 0.043 Uiso 1 1 calc R . .
C59 C 1.2273(6) 1.5798(5) 0.7872(2) 0.064(4) Uani 1 1 d . . .
H59A H 1.2201 1.6156 0.7846 0.096 Uiso 1 1 calc R . .
H59B H 1.2650 1.5936 0.7973 0.096 Uiso 1 1 calc R . .
H59C H 1.1903 1.5453 0.7952 0.096 Uiso 1 1 calc R . .
C60 C 0.9825(5) 1.0777(5) 0.7965(2) 0.052(3) Uani 1 1 d . . .
H60A H 0.9402 1.0413 0.7936 0.078 Uiso 1 1 calc R . .
H60B H 0.9787 1.1100 0.8057 0.078 Uiso 1 1 calc R . .
H60C H 1.0079 1.0639 0.8057 0.078 Uiso 1 1 calc R . .
C61 C 0.6230(4) 0.5618(3) 0.98913(10) 0.057(4) Uani 1 1 d G . .
C62 C 0.5862(3) 0.5374(3) 0.96862(12) 0.036(3) Uani 1 1 d G . .
H62A H 0.5429 0.5268 0.9687 0.044 Uiso 1 1 calc R . .
C63 C 0.6127(3) 0.5287(3) 0.94794(10) 0.027(2) Uani 1 1 d G . .
C64 C 0.6760(3) 0.5444(3) 0.94776(12) 0.034(3) Uani 1 1 d G . .
H64A H 0.6942 0.5384 0.9336 0.041 Uiso 1 1 calc R . .
C65 C 0.7128(2) 0.5688(3) 0.96826(16) 0.057(4) Uani 1 1 d G . .
C66 C 0.6863(4) 0.5775(3) 0.98895(12) 0.067(4) Uani 1 1 d G . .
H66A H 0.7114 0.5941 1.0030 0.080 Uiso 1 1 calc R . .
C67 C 0.5552(4) 0.6226(4) 0.92755(17) 0.025(2) Uani 1 1 d . . .
C68 C 0.5387(5) 0.6460(4) 0.9476(2) 0.037(3) Uani 1 1 d . . .
H68A H 0.4960 0.6369 0.9490 0.045 Uiso 1 1 calc R . .
C69 C 0.5809(5) 0.6813(4) 0.96523(18) 0.032(2) Uani 1 1 d . . .
C70 C 0.6423(4) 0.6952(4) 0.96269(17) 0.026(2) Uani 1 1 d . . .
C71 C 0.6879(5) 0.7277(4) 0.9805(2) 0.043(3) Uani 1 1 d . . .
H71A H 0.6761 0.7422 0.9943 0.051 Uiso 1 1 calc R . .
C72 C 0.7477(5) 0.7391(4) 0.9786(2) 0.045(3) Uani 1 1 d . . .
C73 C 0.3341(4) 0.3645(4) 0.90578(18) 0.027(2) Uani 1 1 d . . .
H73A H 0.3330 0.3505 0.8889 0.032 Uiso 1 1 calc R . .
C74 C 0.7660(5) 0.7239(4) 0.9577(2) 0.044(3) Uani 1 1 d . . .
H74A H 0.8094 0.7368 0.9553 0.052 Uiso 1 1 calc R . .
C75 C 0.7238(4) 0.6912(4) 0.9404(2) 0.035(3) Uani 1 1 d . . .
H75A H 0.7377 0.6783 0.9268 0.043 Uiso 1 1 calc R . .
C76 C 0.6617(4) 0.6756(4) 0.94174(17) 0.024(2) Uani 1 1 d . . .
C77 C 0.6166(4) 0.6384(3) 0.92435(17) 0.022(2) Uani 1 1 d . . .
C78 C 0.6229(4) 0.5556(4) 0.89971(17) 0.024(2) Uani 1 1 d . . .
C79 C 0.6377(4) 0.6172(4) 0.90263(17) 0.025(2) Uani 1 1 d . . .
C80 C 1.4216(4) 1.3852(5) 0.81134(19) 0.038(3) Uani 1 1 d . . .
H80A H 1.4391 1.4146 0.8242 0.046 Uiso 1 1 calc R . .
C81 C 0.6749(4) 0.6619(4) 0.88578(17) 0.028(2) Uani 1 1 d . . .
C82 C 0.6902(4) 0.7236(4) 0.88670(19) 0.035(3) Uani 1 1 d . . .
H82A H 0.6769 0.7376 0.9003 0.042 Uiso 1 1 calc R . .
C83 C 0.5689(5) 0.7119(6) 0.8591(3) 0.055(4) Uani 1 1 d . . .
C84 C 0.5443(4) 0.6750(4) 0.8789(2) 0.035(3) Uani 1 1 d . . .
H84A H 0.5377 0.6928 0.8930 0.042 Uiso 1 1 calc R . .
C85 C 0.5290(4) 0.6137(4) 0.87894(19) 0.033(3) Uani 1 1 d . . .
C86 C 0.5379(4) 0.5880(5) 0.85848(19) 0.038(3) Uani 1 1 d . . .
H86A H 0.5272 0.5447 0.8583 0.046 Uiso 1 1 calc R . .
C87 C 0.5621(5) 0.6244(7) 0.8383(2) 0.058(4) Uani 1 1 d . . .
C88 C 0.5771(5) 0.6858(7) 0.8391(3) 0.063(4) Uani 1 1 d . . .
H88A H 0.5940 0.7114 0.8252 0.076 Uiso 1 1 calc R . .
C89 C 0.2690(7) 0.1569(5) 0.9149(3) 0.079(5) Uani 1 1 d . . .
H89A H 0.2332 0.1222 0.9222 0.095 Uiso 1 1 calc R . .
C90 C 0.2967(8) 0.1451(7) 0.8967(3) 0.083(5) Uani 1 1 d . . .
H90A H 0.2823 0.1029 0.8916 0.099 Uiso 1 1 calc R . .
C91 C 0.3446(7) 0.1934(7) 0.8861(3) 0.093(6) Uani 1 1 d . . .
H91A H 0.3650 0.1862 0.8730 0.111 Uiso 1 1 calc R . .
C92 C 0.3658(6) 0.2548(6) 0.8939(3) 0.062(4) Uani 1 1 d . . .
H92A H 0.3993 0.2894 0.8855 0.074 Uiso 1 1 calc R . .
C93 C 0.3396(5) 0.2663(4) 0.9130(2) 0.035(3) Uani 1 1 d . . .
C94 C 0.2898(5) 0.2174(5) 0.9237(2) 0.052(3) Uani 1 1 d . . .
H94A H 0.2693 0.2240 0.9370 0.063 Uiso 1 1 calc R . .
C95 C 0.7805(6) 0.5889(6) 0.9674(3) 0.100(6) Uani 1 1 d . . .
H95A H 0.7997 0.6054 0.9831 0.150 Uiso 1 1 calc R . .
H95B H 0.8015 0.6222 0.9553 0.150 Uiso 1 1 calc R . .
H95C H 0.7855 0.5525 0.9632 0.150 Uiso 1 1 calc R . .
C96 C 0.3638(4) 0.3340(4) 0.92122(19) 0.027(2) Uani 1 1 d . . .
H96A H 0.3498 0.3327 0.9381 0.032 Uiso 1 1 calc R . .
C97 C 0.7228(4) 0.7658(5) 0.8696(2) 0.040(3) Uani 1 1 d . . .
H97A H 0.7349 0.8091 0.8718 0.048 Uiso 1 1 calc R . .
C98 C 0.7394(4) 0.7476(5) 0.8487(2) 0.041(3) Uani 1 1 d . . .
C99 C 0.6957(4) 0.6432(4) 0.86457(17) 0.026(2) Uani 1 1 d . . .
C100 C 0.6812(4) 0.5811(5) 0.86204(18) 0.032(2) Uani 1 1 d . . .
C101 C 1.2372(5) 1.5881(5) 0.6977(2) 0.058(4) Uani 1 1 d . . .
H10A H 1.2292 1.6230 0.7009 0.087 Uiso 1 1 calc R . .
H10B H 1.2019 1.5552 0.6883 0.087 Uiso 1 1 calc R . .
H10C H 1.2767 1.6040 0.6886 0.087 Uiso 1 1 calc R . .
C102 C 1.4613(5) 1.5284(6) 0.6902(3) 0.079(5) Uani 1 1 d . . .
H10D H 1.4725 1.5503 0.7057 0.119 Uiso 1 1 calc R . .
H10E H 1.4665 1.5584 0.6775 0.119 Uiso 1 1 calc R . .
H10F H 1.4891 1.5108 0.6870 0.119 Uiso 1 1 calc R . .
C103 C 0.6468(4) 0.5393(5) 0.87990(18) 0.033(3) Uani 1 1 d . . .
H10X H 0.6388 0.4970 0.8787 0.039 Uiso 1 1 calc R . .
C104 C 1.2817(6) 1.3415(8) 0.6525(2) 0.081(5) Uani 1 1 d . . .
H10G H 1.3135 1.3548 0.6397 0.121 Uiso 1 1 calc R . .
H10H H 1.2433 1.3400 0.6463 0.121 Uiso 1 1 calc R . .
H10I H 1.2713 1.2993 0.6583 0.121 Uiso 1 1 calc R . .
C105 C 1.4677(6) 1.3239(7) 0.8297(2) 0.073(4) Uani 1 1 d . . .
H10J H 1.4826 1.3577 0.8417 0.110 Uiso 1 1 calc R . .
H10K H 1.5042 1.3230 0.8227 0.110 Uiso 1 1 calc R . .
H10L H 1.4393 1.2829 0.8372 0.110 Uiso 1 1 calc R . .
C106 C 1.2667(6) 1.1387(6) 0.8040(3) 0.083(5) Uani 1 1 d . . .
H10M H 1.2554 1.1166 0.7885 0.124 Uiso 1 1 calc R . .
H10N H 1.2422 1.1088 0.8168 0.124 Uiso 1 1 calc R . .
H10O H 1.3122 1.1560 0.8070 0.124 Uiso 1 1 calc R . .
C107 C 1.2262(4) 1.2882(5) 0.80141(18) 0.038(3) Uani 1 1 d . . .
H10P H 1.2180 1.3225 0.8007 0.046 Uiso 1 1 calc R . .
C108 C 1.2741(7) 1.3275(8) 0.8415(2) 0.085(5) Uani 1 1 d . . .
H10Q H 1.2955 1.3175 0.8543 0.128 Uiso 1 1 calc R . .
H10R H 1.2363 1.3266 0.8481 0.128 Uiso 1 1 calc R . .
H10S H 1.3031 1.3699 0.8351 0.128 Uiso 1 1 calc R . .
C109 C 0.9812(5) 1.0858(5) 0.7071(2) 0.065(4) Uani 1 1 d . . .
H10T H 0.9390 1.0491 0.7099 0.097 Uiso 1 1 calc R . .
H10U H 1.0061 1.0729 0.6971 0.097 Uiso 1 1 calc R . .
H10V H 0.9769 1.1190 0.6988 0.097 Uiso 1 1 calc R . .
C110 C 1.0223(4) 1.3091(4) 0.75731(17) 0.026(2) Uani 1 1 d . . .
H11D H 1.0338 1.3320 0.7730 0.031 Uiso 1 1 calc R . .
C111 C 1.0459(4) 1.3576(4) 0.73714(18) 0.025(2) Uani 1 1 d . . .
H11E H 1.0341 1.3342 0.7216 0.030 Uiso 1 1 calc R . .
C112 C 1.0179(4) 1.3988(4) 0.73778(19) 0.030(2) Uani 1 1 d . . .
C113 C 0.9645(5) 1.3820(5) 0.7250(2) 0.040(3) Uani 1 1 d . . .
H11F H 0.9507 1.3487 0.7136 0.048 Uiso 1 1 calc R . .
C114 C 0.9298(5) 1.4121(5) 0.7282(2) 0.053(3) Uani 1 1 d . . .
H11G H 0.8912 1.3984 0.7198 0.063 Uiso 1 1 calc R . .
C115 C 0.9519(5) 1.4615(5) 0.7437(2) 0.048(3) Uani 1 1 d . . .
H11H H 0.9283 1.4824 0.7464 0.058 Uiso 1 1 calc R . .
C116 C 1.0083(6) 1.4818(5) 0.7555(2) 0.052(3) Uani 1 1 d . . .
H11I H 1.0255 1.5180 0.7656 0.062 Uiso 1 1 calc R . .
C117 C 1.0383(5) 1.4487(5) 0.75230(19) 0.038(3) Uani 1 1 d . . .
H11J H 1.0765 1.4617 0.7609 0.045 Uiso 1 1 calc R . .
C118 C 0.9527(4) 1.2679(4) 0.75615(17) 0.025(2) Uani 1 1 d . . .
C119 C 0.9230(4) 1.2175(5) 0.74154(19) 0.037(3) Uani 1 1 d . . .
H11K H 0.9477 1.2039 0.7329 0.045 Uiso 1 1 calc R . .
C120 C 0.8595(6) 1.1855(5) 0.7386(2) 0.055(3) Uani 1 1 d . . .
H12C H 0.8400 1.1489 0.7287 0.066 Uiso 1 1 calc R . .
C121 C 0.8236(5) 1.2057(5) 0.7499(2) 0.056(4) Uani 1 1 d . . .
H12D H 0.7794 1.1857 0.7468 0.067 Uiso 1 1 calc R . .
C122 C 0.8506(5) 1.2540(5) 0.7655(3) 0.062(4) Uani 1 1 d . . .
H12E H 0.8251 1.2667 0.7741 0.075 Uiso 1 1 calc R . .
C123 C 0.9160(5) 1.2855(5) 0.7691(2) 0.043(3) Uani 1 1 d . . .
H12F H 0.9351 1.3190 0.7805 0.052 Uiso 1 1 calc R . .
C124 C 0.7043(5) 0.5592(5) 0.8415(2) 0.053(3) Uani 1 1 d . . .
H12B H 0.6895 0.5138 0.8433 0.080 Uiso 1 1 calc R . .
H12G H 0.7508 0.5830 0.8412 0.080 Uiso 1 1 calc R . .
H12H H 0.6879 0.5663 0.8266 0.080 Uiso 1 1 calc R . .
C125 C 0.7267(4) 0.6875(5) 0.8467(2) 0.043(3) Uani 1 1 d . . .
H12I H 0.7395 0.6750 0.8326 0.051 Uiso 1 1 calc R . .
C126 C 0.7670(5) 0.7930(5) 0.8284(2) 0.061(4) Uani 1 1 d . . .
H12J H 0.7736 0.7717 0.8147 0.091 Uiso 1 1 calc R . .
H12K H 0.8077 0.8293 0.8333 0.091 Uiso 1 1 calc R . .
H12L H 0.7378 0.8080 0.8238 0.091 Uiso 1 1 calc R . .
C127 C 0.5574(5) 0.7031(5) 0.98597(19) 0.051(3) Uani 1 1 d . . .
H12M H 0.5925 0.7274 0.9971 0.077 Uiso 1 1 calc R . .
H12N H 0.5235 0.6662 0.9942 0.077 Uiso 1 1 calc R . .
H12O H 0.5410 0.7301 0.9801 0.077 Uiso 1 1 calc R . .
C128 C 0.7935(6) 0.7676(5) 0.9993(2) 0.062(3) Uani 1 1 d . . .
H12P H 0.8347 0.7727 0.9947 0.093 Uiso 1 1 calc R . .
H12Q H 0.7769 0.7394 1.0132 0.093 Uiso 1 1 calc R . .
H12R H 0.7986 0.8091 1.0033 0.093 Uiso 1 1 calc R . .
C129 C 0.5545(5) 0.2953(5) 0.8774(2) 0.059(4) Uani 1 1 d . . .
H12S H 0.5506 0.2543 0.8814 0.089 Uiso 1 1 calc R . .
H12T H 0.5910 0.3189 0.8668 0.089 Uiso 1 1 calc R . .
H12U H 0.5158 0.2883 0.8693 0.089 Uiso 1 1 calc R . .
C130 C 0.2962(5) 0.5552(6) 0.9498(2) 0.064(4) Uani 1 1 d . . .
H13A H 0.3218 0.5565 0.9635 0.096 Uiso 1 1 calc R . .
H13B H 0.2570 0.5140 0.9493 0.096 Uiso 1 1 calc R . .
H13C H 0.2858 0.5891 0.9513 0.096 Uiso 1 1 calc R . .
C131 C 0.5754(6) 0.5957(7) 0.8164(2) 0.080(5) Uani 1 1 d . . .
H13D H 0.5600 0.5505 0.8193 0.121 Uiso 1 1 calc R . .
H13E H 0.6212 0.6177 0.8133 0.121 Uiso 1 1 calc R . .
H13F H 0.5535 0.6003 0.8025 0.121 Uiso 1 1 calc R . .
C132 C 0.5705(4) 0.3410(4) 0.9431(2) 0.038(3) Uani 1 1 d . . .
C133 C 0.5954(7) 0.5747(6) 1.0108(2) 0.080(5) Uani 1 1 d . . .
H13G H 0.5506 0.5609 1.0080 0.120 Uiso 1 1 calc R . .
H13H H 0.6186 0.6203 1.0143 0.120 Uiso 1 1 calc R . .
H13I H 0.5990 0.5514 1.0245 0.120 Uiso 1 1 calc R . .
C134 C 0.5892(5) 0.7804(5) 0.8594(3) 0.096(6) Uani 1 1 d . . .
H13J H 0.5809 0.7920 0.8752 0.143 Uiso 1 1 calc R . .
H13K H 0.5653 0.7890 0.8473 0.143 Uiso 1 1 calc R . .
H13L H 0.6347 0.8054 0.8559 0.143 Uiso 1 1 calc R . .
C135 C 0.2541(6) 0.3655(6) 0.9334(3) 0.062(4) Uani 1 1 d . . .
H13M H 0.2886 0.3992 0.9417 0.074 Uiso 1 1 calc R . .
C136 C 0.1939(7) 0.3450(7) 0.9412(3) 0.080(5) Uani 1 1 d . . .
H13N H 0.1872 0.3662 0.9542 0.096 Uiso 1 1 calc R . .
C137 C 0.1454(7) 0.2970(8) 0.9313(3) 0.078(5) Uani 1 1 d . . .
H13O H 0.1035 0.2818 0.9371 0.094 Uiso 1 1 calc R . .
C138 C 0.1569(5) 0.2699(7) 0.9125(3) 0.080(5) Uani 1 1 d . . .
H13P H 0.1216 0.2352 0.9049 0.096 Uiso 1 1 calc R . .
C139 C 0.2175(5) 0.2894(5) 0.9033(2) 0.055(3) Uani 1 1 d . . .
H13Q H 0.2237 0.2685 0.8901 0.066 Uiso 1 1 calc R . .
C140 C 0.2661(4) 0.3390(4) 0.9141(2) 0.034(3) Uani 1 1 d . . .
O1 O 1.0749(11) 0.9272(10) 0.9627(4) 0.111(7) Uiso 0.50 1 d P . .
C208 C 0.1274(13) 0.1123(13) 0.8728(5) 0.069(7) Uiso 0.50 1 d P . .
C207 C 0.1499(11) 0.0722(11) 0.8645(5) 0.054(6) Uiso 0.50 1 d P . .
C202 C 0.9661(11) 0.8511(11) 0.9725(5) 0.057(6) Uiso 0.50 1 d P . .
O3 O 0.0889(15) 0.0788(15) 0.8869(6) 0.165(11) Uiso 0.50 1 d P . .
C201 C 1.0141(12) 0.8867(13) 0.9542(5) 0.067(7) Uiso 0.50 1 d P . .
C209 C 0.1145(11) 0.1463(12) 0.8559(5) 0.065(7) Uiso 0.50 1 d P . .
C203 C 1.0143(19) 0.9255(19) 0.9419(7) 0.127(13) Uiso 0.50 1 d P . .
O2 O 0.8300(14) 1.3959(14) 0.7892(6) 0.139(9) Uiso 0.50 1 d P . .
O4 O 0.4222(19) 0.628(2) 1.0339(8) 0.215(17) Uiso 0.50 1 d P . .
C212 C 0.4402(16) 0.6036(16) 1.0390(7) 0.095(10) Uiso 0.50 1 d P . .
C204 C 0.796(3) 1.386(3) 0.7706(11) 0.18(2) Uiso 0.50 1 d P . .
C205 C 0.780(2) 1.356(2) 0.7942(9) 0.132(14) Uiso 0.50 1 d P . .
C206 C 0.750(2) 1.352(2) 0.8215(9) 0.159(17) Uiso 0.50 1 d P . .
C211 C 0.420(2) 0.638(2) 1.0581(9) 0.148(16) Uiso 0.50 1 d P . .
C210 C 0.362(2) 0.559(2) 1.0665(8) 0.158(17) Uiso 0.50 1 d P . .
