 
data_Z-3b
# start Validation Reply Form
_vrf_PLAT934_Z-3b
;
PROBLEM: Number of (Iobs-Icalc)/SigmaW > 10 Outliers ....          2 Check 
RESPONSE: The crystal was very thin.
;
# end Validation Reply Form  
_audit_creation_method            'SHELXL-2016/6'
_shelx_SHELXL_version_number      '2016/6'
_chemical_name_systematic         ?
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          ?
_chemical_formula_sum
 'C81 H20 O2' 
_chemical_formula_weight          1024.97

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'
 'O'  'O'   0.0106   0.0060
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 
_space_group_crystal_system       orthorhombic
_space_group_IT_number            61
_space_group_name_H-M_alt         'P b c a'
_space_group_name_Hall            '-P 2ac 2ab'
 
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
 
loop_
 _space_group_symop_operation_xyz
 'x, y, z'
 '-x+1/2, -y, z+1/2'
 '-x, y+1/2, -z+1/2'
 'x+1/2, -y+1/2, -z'
 '-x, -y, -z'
 'x-1/2, y, -z-1/2'
 'x, -y-1/2, z-1/2'
 '-x-1/2, y-1/2, z'
 
_cell_length_a                    19.3947(6)
_cell_length_b                    17.2114(5)
_cell_length_c                    25.7129(8)
_cell_angle_alpha                 90
_cell_angle_beta                  90
_cell_angle_gamma                 90
_cell_volume                      8583.2(5)
_cell_formula_units_Z             8
_cell_measurement_temperature     90(2)
_cell_measurement_reflns_used      9934
_cell_measurement_theta_min        2.24
_cell_measurement_theta_max       27.09
 
_exptl_crystal_description        plate
_exptl_crystal_colour             black
_exptl_crystal_density_meas       ?
_exptl_crystal_density_method     ?
_exptl_crystal_density_diffrn     1.586          
_exptl_crystal_F_000              4176
_exptl_transmission_factor_min    ?
_exptl_transmission_factor_max    ?
_exptl_crystal_size_max           0.284
_exptl_crystal_size_mid           0.269
_exptl_crystal_size_min           0.060
_exptl_absorpt_coefficient_mu     0.094
_shelx_estimated_absorpt_T_min    0.974
_shelx_estimated_absorpt_T_max    0.994
_exptl_absorpt_correction_type    'multi-scan'
_exptl_absorpt_correction_T_min   0.6722
_exptl_absorpt_correction_T_max   0.7455
_exptl_absorpt_process_details    'SADABS-2016/2'
_exptl_absorpt_special_details    ?
_diffrn_ambient_temperature       90(2)
_diffrn_radiation_wavelength      0.71073
_diffrn_radiation_type            MoK\a
_diffrn_source                    'microfocus X-ray tube'
_diffrn_measurement_device_type   'Bruker D8 goniometer'
_diffrn_measurement_method        'ω scans'
_diffrn_detector_area_resol_mean  7.391
_diffrn_reflns_number             76675
_diffrn_reflns_av_unetI/netI      0.0434
_diffrn_reflns_av_R_equivalents   0.0604
_diffrn_reflns_limit_h_min        -24
_diffrn_reflns_limit_h_max        24
_diffrn_reflns_limit_k_min        -22
_diffrn_reflns_limit_k_max        21
_diffrn_reflns_limit_l_min        -25
_diffrn_reflns_limit_l_max        32
_diffrn_reflns_theta_min          2.239
_diffrn_reflns_theta_max          27.101
_diffrn_reflns_theta_full         25.242
_diffrn_measured_fraction_theta_max   0.997
_diffrn_measured_fraction_theta_full  0.999
_diffrn_reflns_Laue_measured_fraction_max    0.997
_diffrn_reflns_Laue_measured_fraction_full   0.999
_diffrn_reflns_point_group_measured_fraction_max   0.997
_diffrn_reflns_point_group_measured_fraction_full  0.999
_reflns_number_total              9438
_reflns_number_gt                 6489
_reflns_threshold_expression      'I > 2σ(I)'
_reflns_Friedel_coverage          0.000
_reflns_Friedel_fraction_max      .
_reflns_Friedel_fraction_full     .
 
_reflns_special_details
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
 
_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details           ?
_refine_ls_structure_factor_coef  Fsqd
_refine_ls_matrix_type            full
_refine_ls_weighting_scheme       calc
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0699P)²+13.1892P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary      ?
_atom_sites_solution_secondary    ?
_atom_sites_solution_hydrogens    geom
_refine_ls_hydrogen_treatment     constr
_refine_ls_extinction_method      none
_refine_ls_extinction_coef        .
_refine_ls_number_reflns          9438
_refine_ls_number_parameters      769
_refine_ls_number_restraints      90
_refine_ls_R_factor_all           0.1010
_refine_ls_R_factor_gt            0.0597
_refine_ls_wR_factor_ref          0.1770
_refine_ls_wR_factor_gt           0.1391
_refine_ls_goodness_of_fit_ref    1.054
_refine_ls_restrained_S_all       1.136
_refine_ls_shift/su_max           0.001
_refine_ls_shift/su_mean          0.000
 
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_site_symmetry_order  
 _atom_site_calc_flag
 _atom_site_refinement_flags_posn
 _atom_site_refinement_flags_adp
 _atom_site_refinement_flags_occupancy
 _atom_site_disorder_assembly
 _atom_site_disorder_group
O1 O 0.33778(9) 0.91633(10) 0.55545(7) 0.0221(4) Uani 1 1 d . . . . .
O2 O 0.41695(11) 0.93090(14) 0.49223(9) 0.0450(6) Uani 1 1 d . . . . .
C1 C 0.29568(14) 0.67764(15) 0.58970(10) 0.0235(6) Uani 1 1 d . . . . .
C2 C 0.33426(14) 0.75892(15) 0.60014(10) 0.0234(6) Uani 1 1 d . . . . .
C3 C 0.31297(14) 0.80048(14) 0.64988(11) 0.0239(6) Uani 1 1 d . . . . .
C4 C 0.25804(14) 0.77769(14) 0.67993(11) 0.0241(6) Uani 1 1 d . . . . .
C5 C 0.22299(13) 0.70224(15) 0.67006(11) 0.0235(6) Uani 1 1 d . . . . .
C6 C 0.24377(14) 0.65383(15) 0.63084(10) 0.0233(6) Uani 1 1 d . . . . .
C7 C 0.24853(13) 0.57177(15) 0.64063(10) 0.0219(6) Uani 1 1 d . . . . .
C8 C 0.30942(14) 0.54283(14) 0.61468(10) 0.0222(6) Uani 1 1 d . . . . .
C9 C 0.34223(15) 0.60700(15) 0.58858(10) 0.0235(6) Uani 1 1 d . . . . .
C10 C 0.41301(15) 0.61177(15) 0.58879(10) 0.0240(6) Uani 1 1 d . . . . .
C11 C 0.44877(14) 0.68665(15) 0.59786(10) 0.0243(6) Uani 1 1 d . . . . .
C12 C 0.41200(14) 0.75351(15) 0.60720(10) 0.0248(6) Uani 1 1 d . . . . .
C13 C 0.43369(14) 0.80481(14) 0.64834(10) 0.0236(6) Uani 1 1 d . . . . .
C14 C 0.37264(14) 0.83369(14) 0.67444(11) 0.0239(6) Uani 1 1 d . . . . .
C15 C 0.37368(14) 0.84683(14) 0.72821(11) 0.0235(6) Uani 1 1 d . . . . .
C16 C 0.31551(15) 0.82432(14) 0.75938(11) 0.0246(6) Uani 1 1 d . . . . .
C17 C 0.25880(14) 0.78985(14) 0.73550(11) 0.0247(6) Uani 1 1 d . . . . .
C18 C 0.22474(13) 0.72439(15) 0.76027(11) 0.0250(6) Uani 1 1 d . . . . .
C19 C 0.20328(13) 0.67120(15) 0.71993(11) 0.0241(6) Uani 1 1 d . . . . .
C20 C 0.20545(13) 0.59134(15) 0.72906(11) 0.0229(6) Uani 1 1 d . . . . .
C21 C 0.22883(13) 0.54051(15) 0.68826(11) 0.0219(6) Uani 1 1 d . . . . .
C22 C 0.26935(13) 0.47902(14) 0.71188(10) 0.0221(6) Uani 1 1 d . . . . .
C23 C 0.32758(14) 0.45126(14) 0.68694(10) 0.0234(6) Uani 1 1 d . . . . .
C24 C 0.34817(14) 0.48345(15) 0.63695(10) 0.0242(6) Uani 1 1 d . . . . .
C25 C 0.42240(15) 0.48772(15) 0.63573(10) 0.0251(6) Uani 1 1 d . . . . .
C26 C 0.45378(14) 0.55145(16) 0.61260(10) 0.0254(6) Uani 1 1 d . . . . .
C27 C 0.51343(14) 0.58680(16) 0.63645(11) 0.0256(6) Uani 1 1 d . . . . .
C28 C 0.51029(14) 0.66975(16) 0.62747(10) 0.0257(6) Uani 1 1 d . . . . .
C29 C 0.53283(14) 0.72078(16) 0.66590(11) 0.0250(6) Uani 1 1 d . . . . .
C30 C 0.49348(14) 0.78987(15) 0.67694(10) 0.0240(6) Uani 1 1 d . . . . .
C31 C 0.49435(14) 0.80282(15) 0.73257(10) 0.0235(6) Uani 1 1 d . . . . .
C32 C 0.43595(14) 0.83046(14) 0.75754(10) 0.0231(6) Uani 1 1 d . . . . .
C33 C 0.41521(15) 0.79832(14) 0.80753(10) 0.0235(6) Uani 1 1 d . . . . .
C34 C 0.34077(15) 0.79443(14) 0.80837(10) 0.0248(6) Uani 1 1 d . . . . .
C35 C 0.30792(14) 0.73211(15) 0.83229(10) 0.0251(6) Uani 1 1 d . . . . .
C36 C 0.24831(14) 0.69669(16) 0.80799(11) 0.0253(6) Uani 1 1 d . . . . .
C37 C 0.25186(14) 0.61296(15) 0.81683(10) 0.0236(6) Uani 1 1 d . . . . .
C38 C 0.23070(13) 0.56196(15) 0.77824(10) 0.0228(6) Uani 1 1 d . . . . .
C39 C 0.27039(13) 0.49234(14) 0.76738(10) 0.0222(6) Uani 1 1 d . . . . .
C40 C 0.33012(14) 0.47749(14) 0.79578(10) 0.0218(6) Uani 1 1 d . . . . .
C41 C 0.39109(14) 0.44805(14) 0.76965(10) 0.0227(6) Uani 1 1 d . . . . .
C42 C 0.38986(14) 0.43530(14) 0.71651(11) 0.0234(6) Uani 1 1 d . . . . .
C43 C 0.44824(14) 0.45786(15) 0.68479(11) 0.0249(6) Uani 1 1 d . . . . .
C44 C 0.50569(14) 0.49235(15) 0.70786(11) 0.0248(6) Uani 1 1 d . . . . .
C45 C 0.53910(14) 0.55799(16) 0.68317(11) 0.0267(6) Uani 1 1 d . . . . .
C46 C 0.56129(13) 0.61111(16) 0.72320(11) 0.0258(6) Uani 1 1 d . . . . .
C47 C 0.55867(13) 0.69097(16) 0.71503(11) 0.0251(6) Uani 1 1 d . . . . .
C48 C 0.53462(13) 0.74146(15) 0.75609(10) 0.0236(6) Uani 1 1 d . . . . .
C49 C 0.51529(14) 0.71092(15) 0.80424(10) 0.0234(6) Uani 1 1 d . . . . .
C50 C 0.45429(14) 0.73973(15) 0.83024(10) 0.0233(6) Uani 1 1 d . . . . .
C51 C 0.42020(14) 0.67460(14) 0.85494(9) 0.0217(6) Uani 1 1 d . . . . .
C52 C 0.34832(15) 0.67104(15) 0.85594(9) 0.0231(6) Uani 1 1 d . . . . .
C53 C 0.31389(14) 0.59752(15) 0.84637(10) 0.0227(6) Uani 1 1 d . . . . .
C54 C 0.35229(14) 0.53106(15) 0.83599(10) 0.0218(5) Uani 1 1 d . . . . .
C55 C 0.42683(14) 0.53488(14) 0.83492(10) 0.0224(6) Uani 1 1 d . . . . .
C56 C 0.45070(14) 0.48397(14) 0.79384(10) 0.0227(6) Uani 1 1 d . . . . .
C57 C 0.50668(14) 0.50571(15) 0.76336(11) 0.0240(6) Uani 1 1 d . . . . .
C58 C 0.54150(13) 0.57922(15) 0.77286(11) 0.0238(6) Uani 1 1 d . . . . .
C59 C 0.51865(13) 0.62773(15) 0.81260(11) 0.0231(6) Uani 1 1 d . . . . .
C60 C 0.46006(14) 0.60550(15) 0.84411(10) 0.0219(5) Uani 1 1 d . . . . .
C61 C 0.30436(14) 0.78771(15) 0.54897(10) 0.0251(6) Uani 1 1 d . . . . .
C62 C 0.26777(18) 0.71189(16) 0.53508(11) 0.0358(7) Uani 1 1 d . U . . .
C63 C 0.2914(2) 0.66881(17) 0.48711(12) 0.0442(7) Uani 1 1 d . U . . .
C64 C 0.3580(3) 0.65584(18) 0.46918(12) 0.0514(8) Uani 1 1 d . U . . .
H64 H 0.396801 0.677142 0.486674 0.062 Uiso 1 1 calc R U . . .
C65 C 0.3660(3) 0.61029(19) 0.42446(13) 0.0641(9) Uani 1 1 d . U . . .
H65 H 0.410816 0.599982 0.411179 0.077 Uiso 1 1 calc R U . . .
C66 C 0.3079(3) 0.5800(2) 0.39937(15) 0.0709(10) Uani 1 1 d . U . . .
H66 H 0.314204 0.547990 0.369651 0.085 Uiso 1 1 calc R U . . .
C67 C 0.2429(3) 0.5947(2) 0.41602(14) 0.0710(10) Uani 1 1 d . U . . .
H67 H 0.204327 0.574537 0.397726 0.085 Uiso 1 1 calc R U . . .
C68 C 0.2336(3) 0.6399(2) 0.46033(14) 0.0574(8) Uani 1 1 d . U . . .
C69 C 0.1710(2) 0.6674(2) 0.48601(16) 0.0593(8) Uani 1 1 d . U . . .
C70 C 0.0998(3) 0.6589(3) 0.47388(19) 0.0738(10) Uani 1 1 d . U . . .
H70 H 0.085734 0.628808 0.444783 0.089 Uiso 1 1 calc R U . . .
C71 C 0.0516(3) 0.6949(3) 0.5049(2) 0.0789(11) Uani 1 1 d . U . . .
H71 H 0.004108 0.689390 0.496748 0.095 Uiso 1 1 calc R U . . .
C72 C 0.0703(2) 0.7386(3) 0.54719(19) 0.0713(10) Uani 1 1 d . U . . .
H72 H 0.035708 0.762405 0.567928 0.086 Uiso 1 1 calc R U . . .
C73 C 0.13971(19) 0.7483(2) 0.56007(17) 0.0561(8) Uani 1 1 d . U . . .
H73 H 0.152731 0.778955 0.589171 0.067 Uiso 1 1 calc R U . . .
C74 C 0.1897(2) 0.71199(19) 0.52927(14) 0.0467(7) Uani 1 1 d . U . . .
C75 C 0.30509(13) 0.85698(15) 0.52675(10) 0.0203(5) Uani 1 1 d . . . . .
C80 C 0.39496(14) 0.94998(15) 0.53406(11) 0.0248(6) Uani 1 1 d . . . . .
C81 C 0.42417(16) 1.00972(17) 0.56950(12) 0.0343(7) Uani 1 1 d . . . . .
H81A H 0.469266 1.026430 0.556452 0.051 Uiso 1 1 calc R U . . .
H81B H 0.429484 0.987635 0.604399 0.051 Uiso 1 1 calc R U . . .
H81C H 0.393004 1.054482 0.571017 0.051 Uiso 1 1 calc R U . . .
C76A C 0.26524(15) 0.88026(16) 0.48016(11) 0.0271(6) Uani 0.83 1 d . . P A 1
H76A H 0.253283 0.833933 0.459201 0.033 Uiso 0.83 1 calc R U P A 1
H76B H 0.292886 0.915905 0.458288 0.033 Uiso 0.83 1 calc R U P A 1
C77A C 0.1977(2) 0.9222(2) 0.49933(14) 0.0242(7) Uani 0.83 1 d . . P A 1
H77A H 0.188507 0.906703 0.535762 0.029 Uiso 0.83 1 calc R U P A 1
H77B H 0.205446 0.979020 0.498885 0.029 Uiso 0.83 1 calc R U P A 1
C78A C 0.13466(17) 0.9036(2) 0.46658(13) 0.0289(8) Uani 0.83 1 d . . P A 1
H78A H 0.139817 0.926908 0.431582 0.035 Uiso 0.83 1 calc R U P A 1
H78B H 0.130171 0.846677 0.462476 0.035 Uiso 0.83 1 calc R U P A 1
C79A C 0.07156(16) 0.93545(19) 0.49237(12) 0.0381(7) Uani 0.83 1 d . . P A 1
H79A H 0.067775 0.914047 0.527578 0.057 Uiso 0.83 1 calc R U P A 1
H79B H 0.030696 0.920937 0.472169 0.057 Uiso 0.83 1 calc R U P A 1
H79C H 0.074864 0.992193 0.494278 0.057 Uiso 0.83 1 calc R U P A 1
C76B C 0.26524(15) 0.88026(16) 0.48016(11) 0.0271(6) Uani 0.17 1 d . . P A 2
H76C H 0.278851 0.935309 0.475750 0.033 Uiso 0.17 1 calc R U P A 2
H76D H 0.289490 0.852206 0.451963 0.033 Uiso 0.17 1 calc R U P A 2
C77B C 0.1996(8) 0.8805(9) 0.4631(6) 0.022(3) Uani 0.17 1 d . . P A 2
H77C H 0.181455 0.826767 0.461113 0.026 Uiso 0.17 1 calc R U P A 2
H77D H 0.196647 0.904364 0.428180 0.026 Uiso 0.17 1 calc R U P A 2
C78B C 0.1572(11) 0.9294(11) 0.5037(7) 0.028(4) Uani 0.17 1 d . . P A 2
H78C H 0.176343 0.982755 0.504562 0.034 Uiso 0.17 1 calc R U P A 2
H78D H 0.164196 0.906428 0.538616 0.034 Uiso 0.17 1 calc R U P A 2
C79B C 0.07156(16) 0.93545(19) 0.49237(12) 0.0381(7) Uani 0.17 1 d . . P A 2
H79D H 0.063655 0.960710 0.458742 0.057 Uiso 0.17 1 calc R U P A 2
H79E H 0.049683 0.966001 0.519980 0.057 Uiso 0.17 1 calc R U P A 2
H79F H 0.051666 0.883113 0.491818 0.057 Uiso 0.17 1 calc R U P A 2
 
 
_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
 
loop_
 _geom_bond_atom_site_label_1
 _geom_bond_atom_site_label_2
 _geom_bond_distance
 _geom_bond_site_symmetry_2
 _geom_bond_publ_flag
O1 C80 1.367(3) . ?
O1 C75 1.411(3) . ?
O2 C80 1.203(3) . ?
C1 C9 1.515(4) . ?
C1 C6 1.517(4) . ?
C1 C2 1.609(3) . ?
C1 C62 1.616(4) . ?
C2 C61 1.521(4) . ?
C2 C12 1.522(4) . ?
C2 C3 1.522(4) . ?
C3 C4 1.373(4) . ?
C3 C14 1.437(4) . ?
C4 C17 1.444(4) . ?
C4 C5 1.488(4) . ?
C5 C6 1.369(4) . ?
C5 C19 1.441(4) . ?
C6 C7 1.438(4) . ?
C7 C21 1.391(4) . ?
C7 C8 1.445(4) . ?
C8 C24 1.392(4) . ?
C8 C9 1.440(4) . ?
C9 C10 1.375(4) . ?
C10 C26 1.442(4) . ?
C10 C11 1.482(4) . ?
C11 C12 1.375(4) . ?
C11 C28 1.445(4) . ?
C12 C13 1.441(4) . ?
C13 C30 1.397(4) . ?
C13 C14 1.449(4) . ?
C14 C15 1.401(4) . ?
C15 C16 1.437(4) . ?
C15 C32 1.451(4) . ?
C16 C17 1.392(4) . ?
C16 C34 1.446(4) . ?
C17 C18 1.453(4) . ?
C18 C36 1.393(4) . ?
C18 C19 1.445(4) . ?
C19 C20 1.395(4) . ?
C20 C21 1.439(4) . ?
C20 C38 1.447(4) . ?
C21 C22 1.451(4) . ?
C22 C23 1.384(4) . ?
C22 C39 1.446(4) . ?
C23 C42 1.454(4) . ?
C23 C24 1.456(4) . ?
C24 C25 1.442(4) . ?
C25 C26 1.388(4) . ?
C25 C43 1.451(4) . ?
C26 C27 1.444(4) . ?
C27 C45 1.392(4) . ?
C27 C28 1.448(4) . ?
C28 C29 1.392(4) . ?
C29 C30 1.441(4) . ?
C29 C47 1.453(4) . ?
C30 C31 1.448(4) . ?
C31 C32 1.386(4) . ?
C31 C48 1.446(4) . ?
C32 C33 1.456(4) . ?
C33 C50 1.390(4) . ?
C33 C34 1.445(4) . ?
C34 C35 1.391(4) . ?
C35 C52 1.445(4) . ?
C35 C36 1.449(4) . ?
C36 C37 1.461(4) . ?
C37 C38 1.387(4) . ?
C37 C53 1.447(4) . ?
C38 C39 1.451(4) . ?
C39 C40 1.393(4) . ?
C40 C54 1.451(4) . ?
C40 C41 1.451(4) . ?
C41 C42 1.384(4) . ?
C41 C56 1.451(4) . ?
C42 C43 1.448(4) . ?
C43 C44 1.395(4) . ?
C44 C57 1.445(4) . ?
C44 C45 1.449(4) . ?
C45 C46 1.442(4) . ?
C46 C47 1.391(4) . ?
C46 C58 1.442(4) . ?
C47 C48 1.445(4) . ?
C48 C49 1.396(4) . ?
C49 C50 1.446(4) . ?
C49 C59 1.449(4) . ?
C50 C51 1.448(4) . ?
C51 C52 1.396(4) . ?
C51 C60 1.446(4) . ?
C52 C53 1.452(4) . ?
C53 C54 1.391(4) . ?
C54 C55 1.447(4) . ?
C55 C60 1.396(4) . ?
C55 C56 1.449(4) . ?
C56 C57 1.390(4) . ?
C57 C58 1.455(4) . ?
C58 C59 1.392(4) . ?
C59 C60 1.447(4) . ?
C61 C75 1.322(4) . ?
C61 C62 1.528(4) . ?
C62 C63 1.510(5) . ?
C62 C74 1.521(5) . ?
C63 C64 1.390(6) . ?
C63 C68 1.406(5) . ?
C64 C65 1.400(5) . ?
C64 H64 0.9500 . ?
C65 C66 1.400(6) . ?
C65 H65 0.9500 . ?
C66 C67 1.355(7) . ?
C66 H66 0.9500 . ?
C67 C68 1.391(6) . ?
C67 H67 0.9500 . ?
C68 C69 1.460(6) . ?
C69 C74 1.399(5) . ?
C69 C70 1.423(6) . ?
C70 C71 1.376(7) . ?
C70 H70 0.9500 . ?
C71 C72 1.370(7) . ?
C71 H71 0.9500 . ?
C72 C73 1.396(5) . ?
C72 H72 0.9500 . ?
C73 C74 1.399(6) . ?
C73 H73 0.9500 . ?
C75 C76B 1.481(4) . ?
C75 C76A 1.481(4) . ?
C80 C81 1.486(4) . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C76A C77A 1.574(5) . ?
C76A H76A 0.9900 . ?
C76A H76B 0.9900 . ?
C77A C78A 1.519(5) . ?
C77A H77A 0.9900 . ?
C77A H77B 0.9900 . ?
C78A C79A 1.496(5) . ?
C78A H78A 0.9900 . ?
C78A H78B 0.9900 . ?
C79A H79A 0.9800 . ?
C79A H79B 0.9800 . ?
C79A H79C 0.9800 . ?
C76B C77B 1.347(15) . ?
C76B H76C 0.9900 . ?
C76B H76D 0.9900 . ?
C77B C78B 1.57(2) . ?
C77B H77C 0.9900 . ?
C77B H77D 0.9900 . ?
C78B C79B 1.69(2) . ?
C78B H78C 0.9900 . ?
C78B H78D 0.9900 . ?
C79B H79D 0.9800 . ?
C79B H79E 0.9800 . ?
C79B H79F 0.9800 . ?
 
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
 _geom_angle_publ_flag
C80 O1 C75 117.5(2) . . ?
C9 C1 C6 101.1(2) . . ?
C9 C1 C2 115.1(2) . . ?
C6 C1 C2 115.3(2) . . ?
C9 C1 C62 118.4(2) . . ?
C6 C1 C62 118.8(2) . . ?
C2 C1 C62 89.06(18) . . ?
C61 C2 C12 120.1(2) . . ?
C61 C2 C3 118.1(2) . . ?
C12 C2 C3 101.4(2) . . ?
C61 C2 C1 87.80(19) . . ?
C12 C2 C1 115.3(2) . . ?
C3 C2 C1 115.0(2) . . ?
C4 C3 C14 119.4(2) . . ?
C4 C3 C2 123.3(2) . . ?
C14 C3 C2 109.7(2) . . ?
C3 C4 C17 120.5(2) . . ?
C3 C4 C5 120.5(2) . . ?
C17 C4 C5 107.5(2) . . ?
C6 C5 C19 120.5(2) . . ?
C6 C5 C4 121.5(2) . . ?
C19 C5 C4 107.0(2) . . ?
C5 C6 C7 119.2(2) . . ?
C5 C6 C1 123.0(2) . . ?
C7 C6 C1 110.2(2) . . ?
C21 C7 C6 121.1(2) . . ?
C21 C7 C8 119.8(2) . . ?
C6 C7 C8 108.1(2) . . ?
C24 C8 C9 121.1(3) . . ?
C24 C8 C7 120.3(2) . . ?
C9 C8 C7 108.2(2) . . ?
C10 C9 C8 119.0(2) . . ?
C10 C9 C1 123.1(2) . . ?
C8 C9 C1 110.1(2) . . ?
C9 C10 C26 120.4(2) . . ?
C9 C10 C11 121.3(2) . . ?
C26 C10 C11 107.6(2) . . ?
C12 C11 C28 120.3(2) . . ?
C12 C11 C10 120.8(3) . . ?
C28 C11 C10 107.1(2) . . ?
C11 C12 C13 119.3(3) . . ?
C11 C12 C2 123.0(2) . . ?
C13 C12 C2 109.8(2) . . ?
C30 C13 C12 121.1(3) . . ?
C30 C13 C14 119.8(2) . . ?
C12 C13 C14 108.2(2) . . ?
C15 C14 C3 120.6(3) . . ?
C15 C14 C13 120.0(2) . . ?
C3 C14 C13 108.6(2) . . ?
C14 C15 C16 119.7(2) . . ?
C14 C15 C32 119.6(3) . . ?
C16 C15 C32 108.1(2) . . ?
C17 C16 C15 119.3(2) . . ?
C17 C16 C34 120.0(2) . . ?
C15 C16 C34 108.4(2) . . ?
C16 C17 C4 120.4(3) . . ?
C16 C17 C18 119.8(2) . . ?
C4 C17 C18 108.5(2) . . ?
C36 C18 C19 120.7(2) . . ?
C36 C18 C17 120.1(3) . . ?
C19 C18 C17 107.9(2) . . ?
C20 C19 C5 120.5(2) . . ?
C20 C19 C18 119.7(3) . . ?
C5 C19 C18 109.1(2) . . ?
C19 C20 C21 119.1(2) . . ?
C19 C20 C38 120.1(2) . . ?
C21 C20 C38 108.5(2) . . ?
C7 C21 C20 119.5(2) . . ?
C7 C21 C22 120.1(2) . . ?
C20 C21 C22 108.0(2) . . ?
C23 C22 C39 120.1(2) . . ?
C23 C22 C21 120.0(2) . . ?
C39 C22 C21 107.8(2) . . ?
C22 C23 C42 120.1(2) . . ?
C22 C23 C24 120.1(2) . . ?
C42 C23 C24 107.8(2) . . ?
C8 C24 C25 119.5(2) . . ?
C8 C24 C23 119.6(2) . . ?
C25 C24 C23 108.2(2) . . ?
C26 C25 C24 119.2(2) . . ?
C26 C25 C43 120.0(3) . . ?
C24 C25 C43 107.9(2) . . ?
C25 C26 C10 120.7(3) . . ?
C25 C26 C27 120.2(3) . . ?
C10 C26 C27 108.5(2) . . ?
C45 C27 C26 120.2(3) . . ?
C45 C27 C28 120.3(3) . . ?
C26 C27 C28 108.3(2) . . ?
C29 C28 C11 120.4(3) . . ?
C29 C28 C27 119.7(3) . . ?
C11 C28 C27 108.5(2) . . ?
C28 C29 C30 119.6(3) . . ?
C28 C29 C47 120.2(2) . . ?
C30 C29 C47 107.6(2) . . ?
C13 C30 C29 119.2(2) . . ?
C13 C30 C31 120.1(3) . . ?
C29 C30 C31 108.4(2) . . ?
C32 C31 C48 119.9(2) . . ?
C32 C31 C30 120.1(2) . . ?
C48 C31 C30 107.9(2) . . ?
C31 C32 C15 120.4(2) . . ?
C31 C32 C33 120.3(2) . . ?
C15 C32 C33 107.6(2) . . ?
C50 C33 C34 120.3(2) . . ?
C50 C33 C32 119.7(2) . . ?
C34 C33 C32 107.9(2) . . ?
C35 C34 C33 120.0(2) . . ?
C35 C34 C16 120.3(3) . . ?
C33 C34 C16 108.0(2) . . ?
C34 C35 C52 119.9(3) . . ?
C34 C35 C36 120.0(3) . . ?
C52 C35 C36 107.9(2) . . ?
C18 C36 C35 119.8(2) . . ?
C18 C36 C37 119.4(2) . . ?
C35 C36 C37 108.1(2) . . ?
C38 C37 C53 120.3(2) . . ?
C38 C37 C36 119.9(2) . . ?
C53 C37 C36 107.6(2) . . ?
C37 C38 C20 120.3(2) . . ?
C37 C38 C39 120.2(2) . . ?
C20 C38 C39 107.4(2) . . ?
C40 C39 C22 120.0(2) . . ?
C40 C39 C38 119.5(2) . . ?
C22 C39 C38 108.3(2) . . ?
C39 C40 C54 120.2(2) . . ?
C39 C40 C41 119.9(2) . . ?
C54 C40 C41 108.1(2) . . ?
C42 C41 C56 120.3(2) . . ?
C42 C41 C40 119.9(2) . . ?
C56 C41 C40 107.6(2) . . ?
C41 C42 C43 120.0(2) . . ?
C41 C42 C23 120.0(2) . . ?
C43 C42 C23 107.7(2) . . ?
C44 C43 C42 119.9(2) . . ?
C44 C43 C25 119.7(2) . . ?
C42 C43 C25 108.3(2) . . ?
C43 C44 C57 119.9(2) . . ?
C43 C44 C45 120.2(2) . . ?
C57 C44 C45 107.6(2) . . ?
C27 C45 C46 119.8(3) . . ?
C27 C45 C44 119.8(3) . . ?
C46 C45 C44 108.4(2) . . ?
C47 C46 C58 120.0(3) . . ?
C47 C46 C45 120.5(3) . . ?
C58 C46 C45 108.1(2) . . ?
C46 C47 C48 119.7(2) . . ?
C46 C47 C29 119.5(3) . . ?
C48 C47 C29 108.2(2) . . ?
C49 C48 C47 120.5(2) . . ?
C49 C48 C31 120.0(2) . . ?
C47 C48 C31 107.9(2) . . ?
C48 C49 C50 120.0(2) . . ?
C48 C49 C59 119.4(2) . . ?
C50 C49 C59 107.9(2) . . ?
C33 C50 C49 120.0(2) . . ?
C33 C50 C51 119.8(3) . . ?
C49 C50 C51 108.1(2) . . ?
C52 C51 C60 120.1(2) . . ?
C52 C51 C50 119.9(2) . . ?
C60 C51 C50 108.0(2) . . ?
C51 C52 C35 120.1(2) . . ?
C51 C52 C53 119.6(2) . . ?
C35 C52 C53 108.3(2) . . ?
C54 C53 C37 119.7(2) . . ?
C54 C53 C52 120.2(2) . . ?
C37 C53 C52 108.1(2) . . ?
C53 C54 C55 120.1(2) . . ?
C53 C54 C40 120.1(2) . . ?
C55 C54 C40 108.1(2) . . ?
C60 C55 C54 119.8(2) . . ?
C60 C55 C56 120.2(2) . . ?
C54 C55 C56 107.8(2) . . ?
C57 C56 C55 119.9(2) . . ?
C57 C56 C41 119.7(2) . . ?
C55 C56 C41 108.4(2) . . ?
C56 C57 C44 120.2(2) . . ?
C56 C57 C58 120.1(2) . . ?
C44 C57 C58 108.1(2) . . ?
C59 C58 C46 120.4(2) . . ?
C59 C58 C57 119.8(2) . . ?
C46 C58 C57 107.8(2) . . ?
C58 C59 C60 120.2(2) . . ?
C58 C59 C49 119.9(2) . . ?
C60 C59 C49 108.0(2) . . ?
C55 C60 C51 120.1(2) . . ?
C55 C60 C59 119.9(2) . . ?
C51 C60 C59 108.1(2) . . ?
C75 C61 C2 131.6(2) . . ?
C75 C61 C62 132.4(2) . . ?
C2 C61 C62 95.8(2) . . ?
C63 C62 C74 102.8(3) . . ?
C63 C62 C61 118.0(3) . . ?
C74 C62 C61 119.0(3) . . ?
C63 C62 C1 115.4(3) . . ?
C74 C62 C1 114.8(3) . . ?
C61 C62 C1 87.30(19) . . ?
C64 C63 C68 121.5(3) . . ?
C64 C63 C62 129.2(3) . . ?
C68 C63 C62 109.4(4) . . ?
C63 C64 C65 117.7(4) . . ?
C63 C64 H64 121.1 . . ?
C65 C64 H64 121.1 . . ?
C66 C65 C64 119.8(5) . . ?
C66 C65 H65 120.1 . . ?
C64 C65 H65 120.1 . . ?
C67 C66 C65 122.3(4) . . ?
C67 C66 H66 118.9 . . ?
C65 C66 H66 118.9 . . ?
C66 C67 C68 119.0(4) . . ?
C66 C67 H67 120.5 . . ?
C68 C67 H67 120.5 . . ?
C67 C68 C63 119.6(5) . . ?
C67 C68 C69 131.2(4) . . ?
C63 C68 C69 109.1(3) . . ?
C74 C69 C70 118.8(5) . . ?
C74 C69 C68 108.7(3) . . ?
C70 C69 C68 132.4(4) . . ?
C71 C70 C69 119.1(4) . . ?
C71 C70 H70 120.5 . . ?
C69 C70 H70 120.5 . . ?
C72 C71 C70 121.8(4) . . ?
C72 C71 H71 119.1 . . ?
C70 C71 H71 119.1 . . ?
C71 C72 C73 120.6(5) . . ?
C71 C72 H72 119.7 . . ?
C73 C72 H72 119.7 . . ?
C72 C73 C74 118.7(4) . . ?
C72 C73 H73 120.6 . . ?
C74 C73 H73 120.6 . . ?
C73 C74 C69 121.0(4) . . ?
C73 C74 C62 129.4(3) . . ?
C69 C74 C62 109.6(4) . . ?
C61 C75 O1 115.6(2) . . ?
C61 C75 C76B 126.0(2) . . ?
O1 C75 C76B 117.5(2) . . ?
C61 C75 C76A 126.0(2) . . ?
O1 C75 C76A 117.5(2) . . ?
O2 C80 O1 122.1(3) . . ?
O2 C80 C81 127.0(3) . . ?
O1 C80 C81 110.8(2) . . ?
C80 C81 H81A 109.5 . . ?
C80 C81 H81B 109.5 . . ?
H81A C81 H81B 109.5 . . ?
C80 C81 H81C 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C75 C76A C77A 107.7(2) . . ?
C75 C76A H76A 110.2 . . ?
C77A C76A H76A 110.2 . . ?
C75 C76A H76B 110.2 . . ?
C77A C76A H76B 110.2 . . ?
H76A C76A H76B 108.5 . . ?
C78A C77A C76A 113.6(3) . . ?
C78A C77A H77A 108.8 . . ?
C76A C77A H77A 108.8 . . ?
C78A C77A H77B 108.8 . . ?
C76A C77A H77B 108.8 . . ?
H77A C77A H77B 107.7 . . ?
C79A C78A C77A 109.6(3) . . ?
C79A C78A H78A 109.7 . . ?
C77A C78A H78A 109.7 . . ?
C79A C78A H78B 109.7 . . ?
C77A C78A H78B 109.7 . . ?
H78A C78A H78B 108.2 . . ?
C78A C79A H79A 109.5 . . ?
C78A C79A H79B 109.5 . . ?
H79A C79A H79B 109.5 . . ?
C78A C79A H79C 109.5 . . ?
H79A C79A H79C 109.5 . . ?
H79B C79A H79C 109.5 . . ?
C77B C76B C75 139.2(7) . . ?
C77B C76B H76C 102.3 . . ?
C75 C76B H76C 102.3 . . ?
C77B C76B H76D 102.3 . . ?
C75 C76B H76D 102.3 . . ?
H76C C76B H76D 104.8 . . ?
C76B C77B C78B 106.2(12) . . ?
C76B C77B H77C 110.5 . . ?
C78B C77B H77C 110.5 . . ?
C76B C77B H77D 110.5 . . ?
C78B C77B H77D 110.5 . . ?
H77C C77B H77D 108.7 . . ?
C77B C78B C79B 115.6(11) . . ?
C77B C78B H78C 108.4 . . ?
C79B C78B H78C 108.4 . . ?
C77B C78B H78D 108.4 . . ?
C79B C78B H78D 108.4 . . ?
H78C C78B H78D 107.5 . . ?
C78B C79B H79D 109.5 . . ?
C78B C79B H79E 109.5 . . ?
H79D C79B H79E 109.5 . . ?
C78B C79B H79F 109.5 . . ?
H79D C79B H79F 109.5 . . ?
H79E C79B H79F 109.5 . . ?
 
_refine_diff_density_max    0.645
_refine_diff_density_min   -0.628
_refine_diff_density_rms    0.075







