#------------------------------------------------------------------------------
#$Date: 2016-03-21 01:21:50 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178377 $
#$URL: svn://www.crystallography.net/cod/cif/4/00/04/4000441.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_4000441
_journal_name_full               'Chemistry of Materials'
_journal_paper_doi               10.1021/cm0493997
_journal_year                    2004
_chemical_formula_sum            'C76 H110 N8 O5 Zn2'
_chemical_formula_weight         1346.46
_chemical_name_common            '(11a) Zn(DIP)2(MeIm)2'
_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
_cell_angle_alpha                91.914(3)
_cell_angle_beta                 93.064(3)
_cell_angle_gamma                114.479(3)
_cell_formula_units_Z            4
_cell_length_a                   19.631(3)
_cell_length_b                   19.768(3)
_cell_length_c                   21.383(4)
_cell_measurement_temperature    168(2)
_cell_volume                     7527(2)
_diffrn_ambient_temperature      168(2)
_diffrn_detector_area_resol_mean ?
_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  0.0251
_diffrn_reflns_av_sigmaI/netI    0.0416
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            34268
_diffrn_reflns_theta_max         23.30
_diffrn_reflns_theta_min         1.44
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_exptl_absorpt_coefficient_mu    0.690
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            'colorless w'
_exptl_crystal_density_diffrn    1.188
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rectangular
_exptl_crystal_F_000             2888
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.1
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1639
_refine_ls_number_reflns         21514
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0579
_refine_ls_R_factor_gt           0.0405
_refine_ls_shift/su_max          0.016
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0472P)²+5.4367P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1023
_refine_ls_wR_factor_ref         0.1088
_reflns_number_gt                16428
_reflns_number_total             21514
_reflns_threshold_expression     >2sigma(I)
_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 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'NONE' changed to
'none' according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4000441
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
Zn1 Zn 0.78313(2) 0.39369(2) 0.930590(16) 0.03088(10) Uani 1 1 d . . .
Zn2 Zn 0.80551(2) 0.92747(2) 0.079509(17) 0.03361(10) Uani 1 1 d . . .
Zn3 Zn 0.80907(2) 0.43609(2) 0.449114(16) 0.03252(10) Uani 1 1 d . . .
Zn4 Zn 0.21003(2) 0.09420(2) 0.394108(17) 0.03383(10) Uani 1 1 d . . .
N1 N 0.84561(15) 0.40449(15) 1.01170(11) 0.0343(6) Uani 1 1 d . . .
N2 N 0.89820(15) 0.43210(15) 1.10762(11) 0.0376(7) Uani 1 1 d . . .
N3 N 0.72079(15) 0.28439(14) 0.90693(12) 0.0378(7) Uani 1 1 d . . .
N4 N 0.66981(16) 0.16237(15) 0.90212(13) 0.0410(7) Uani 1 1 d . . .
N5 N 0.87604(15) 0.91893(15) 0.01655(12) 0.0354(6) Uani 1 1 d . . .
N6 N 0.93960(15) 0.94015(17) -0.06732(12) 0.0418(7) Uani 1 1 d . . .
N7 N 0.72671(15) 0.82003(14) 0.07840(12) 0.0364(7) Uani 1 1 d . . .
N8 N 0.65463(16) 0.71248(15) 0.11290(15) 0.0463(8) Uani 1 1 d . . .
N9 N 0.72615(15) 0.33064(15) 0.44796(12) 0.0380(7) Uani 1 1 d . . .
N10 N 0.64728(16) 0.21589(16) 0.41983(15) 0.0508(8) Uani 1 1 d . . .
N11 N 0.88439(15) 0.43817(15) 0.51824(12) 0.0361(6) Uani 1 1 d . . .
N12 N 0.94703(15) 0.46164(16) 0.61020(12) 0.0393(7) Uani 1 1 d . . .
N13 N 0.27119(16) 0.20549(15) 0.39664(12) 0.0391(7) Uani 1 1 d . . .
N14 N 0.33196(16) 0.31733(15) 0.36456(14) 0.0436(7) Uani 1 1 d . . .
N15 N 0.14859(15) 0.08091(15) 0.47071(12) 0.0380(7) Uani 1 1 d . . .
N16 N 0.09962(16) 0.05089(16) 0.56087(12) 0.0411(7) Uani 1 1 d . . .
O1 O 0.71438(11) 0.44012(11) 0.93843(9) 0.0307(5) Uani 1 1 d . . .
O2 O 0.85806(12) 0.43537(11) 0.87177(9) 0.0335(5) Uani 1 1 d . . .
O3 O 0.77786(13) 0.99766(13) 0.03888(10) 0.0435(6) Uani 1 1 d . . .
O4 O 0.85408(13) 0.94905(12) 0.16257(10) 0.0416(6) Uani 1 1 d . . .
O5 O 0.85503(12) 0.44324(11) 0.37125(9) 0.0330(5) Uani 1 1 d . . .
O6 O 0.77523(13) 0.50402(13) 0.48680(10) 0.0425(6) Uani 1 1 d . . .
O7 O 0.14631(13) 0.07052(12) 0.31874(10) 0.0401(6) Uani 1 1 d . . .
O8 O 0.26978(12) 0.03743(11) 0.40160(9) 0.0328(5) Uani 1 1 d . . .
O9 O 0.62007(13) 0.39059(12) 0.83735(10) 0.0436(6) Uani 1 1 d . . .
H9A H 0.6386 0.4198 0.8693 0.065 Uiso 1 1 calc R . .
O10 O 0.38311(13) 0.10848(12) 0.33408(11) 0.0436(6) Uani 1 1 d . . .
H10A H 0.3499 0.0721 0.3497 0.065 Uiso 1 1 calc R . .
C1 C 0.71008(18) 0.46942(17) 0.99566(13) 0.0304(7) Uani 1 1 d . . .
C2 C 0.65249(19) 0.42814(18) 1.03370(14) 0.0359(8) Uani 1 1 d . . .
C3 C 0.6497(2) 0.4601(2) 1.09141(16) 0.0499(10) Uani 1 1 d . . .
H3A H 0.6113 0.4327 1.1176 0.060 Uiso 1 1 calc R . .
C4 C 0.7011(3) 0.5304(2) 1.11204(17) 0.0602(12) Uani 1 1 d . . .
H4A H 0.6976 0.5515 1.1517 0.072 Uiso 1 1 calc R . .
C5 C 0.7572(2) 0.5698(2) 1.07503(16) 0.0497(10) Uani 1 1 d . . .
H5A H 0.7929 0.6181 1.0898 0.060 Uiso 1 1 calc R . .
C6 C 0.76343(19) 0.54108(18) 1.01634(15) 0.0362(8) Uani 1 1 d . . .
C7 C 0.59751(19) 0.34916(19) 1.01275(16) 0.0428(9) Uani 1 1 d . . .
H7A H 0.5992 0.3427 0.9664 0.051 Uiso 1 1 calc R . .
C8 C 0.5163(2) 0.3318(2) 1.0260(2) 0.0645(12) Uani 1 1 d . . .
H8A H 0.5011 0.3680 1.0063 0.097 Uiso 1 1 calc R . .
H8B H 0.5124 0.3349 1.0714 0.097 Uiso 1 1 calc R . .
H8C H 0.4835 0.2815 1.0087 0.097 Uiso 1 1 calc R . .
C9 C 0.6213(2) 0.2928(2) 1.04361(18) 0.0508(10) Uani 1 1 d . . .
H9B H 0.6733 0.3038 1.0350 0.076 Uiso 1 1 calc R . .
H9C H 0.5884 0.2424 1.0265 0.076 Uiso 1 1 calc R . .
H9D H 0.6176 0.2961 1.0890 0.076 Uiso 1 1 calc R . .
C10 C 0.8179(2) 0.6524(2) 0.9516(2) 0.0683(12) Uani 1 1 d . . .
H10B H 0.7687 0.6353 0.9285 0.102 Uiso 1 1 calc R . .
H10C H 0.8574 0.6771 0.9234 0.102 Uiso 1 1 calc R . .
H10D H 0.8214 0.6875 0.9864 0.102 Uiso 1 1 calc R . .
C11 C 0.8277(2) 0.58563(19) 0.97753(17) 0.0446(9) Uani 1 1 d . . .
H11A H 0.8269 0.5524 0.9410 0.054 Uiso 1 1 calc R . .
C12 C 0.9041(2) 0.6123(3) 1.0131(2) 0.0749(13) Uani 1 1 d . . .
H12A H 0.9107 0.5696 1.0297 0.112 Uiso 1 1 calc R . .
H12B H 0.9076 0.6474 1.0479 0.112 Uiso 1 1 calc R . .
H12C H 0.9434 0.6372 0.9847 0.112 Uiso 1 1 calc R . .
C13 C 0.83709(19) 0.40790(17) 0.81218(14) 0.0360(8) Uani 1 1 d . . .
C14 C 0.80557(18) 0.44259(19) 0.76993(15) 0.0387(8) Uani 1 1 d . . .
C15 C 0.7802(2) 0.4098(2) 0.70979(17) 0.0572(11) Uani 1 1 d . . .
H15A H 0.7576 0.4318 0.6814 0.069 Uiso 1 1 calc R . .
C16 C 0.7872(3) 0.3460(2) 0.69057(18) 0.0680(13) Uani 1 1 d . . .
H16A H 0.7692 0.3241 0.6494 0.082 Uiso 1 1 calc R . .
C17 C 0.8200(3) 0.3143(2) 0.73043(17) 0.0637(12) Uani 1 1 d . . .
H17A H 0.8252 0.2707 0.7162 0.076 Uiso 1 1 calc R . .
C18 C 0.8459(2) 0.34348(19) 0.79113(16) 0.0483(10) Uani 1 1 d . . .
C19 C 0.8015(2) 0.5141(2) 0.79250(16) 0.0443(9) Uani 1 1 d . . .
H19A H 0.7791 0.5055 0.8340 0.053 Uiso 1 1 calc R . .
C20 C 0.7527(2) 0.5388(3) 0.74924(19) 0.0645(12) Uani 1 1 d . . .
H20A H 0.7022 0.4985 0.7424 0.097 Uiso 1 1 calc R . .
H20B H 0.7751 0.5510 0.7089 0.097 Uiso 1 1 calc R . .
H20C H 0.7495 0.5829 0.7687 0.097 Uiso 1 1 calc R . .
C21 C 0.8802(2) 0.5770(2) 0.80315(18) 0.0492(9) Uani 1 1 d . . .
H21A H 0.9114 0.5612 0.8310 0.074 Uiso 1 1 calc R . .
H21B H 0.8770 0.6212 0.8224 0.074 Uiso 1 1 calc R . .
H21C H 0.9026 0.5889 0.7628 0.074 Uiso 1 1 calc R . .
C22 C 0.8819(3) 0.3089(2) 0.83544(19) 0.0589(11) Uani 1 1 d . . .
H22A H 0.8676 0.3164 0.8785 0.071 Uiso 1 1 calc R . .
C23 C 0.8576(3) 0.2259(2) 0.8227(2) 0.0847(16) Uani 1 1 d . . .
H23A H 0.8838 0.2078 0.8537 0.127 Uiso 1 1 calc R . .
H23B H 0.8701 0.2164 0.7805 0.127 Uiso 1 1 calc R . .
H23C H 0.8033 0.1998 0.8257 0.127 Uiso 1 1 calc R . .
C24 C 0.9649(3) 0.3486(3) 0.8361(3) 0.0885(16) Uani 1 1 d . . .
H24A H 0.9800 0.4022 0.8443 0.133 Uiso 1 1 calc R . .
H24B H 0.9812 0.3398 0.7953 0.133 Uiso 1 1 calc R . .
H24C H 0.9882 0.3302 0.8691 0.133 Uiso 1 1 calc R . .
C25 C 0.83545(19) 0.41475(18) 1.07123(15) 0.0376(8) Uani 1 1 d . . .
H25A H 0.7892 0.4103 1.0862 0.045 Uiso 1 1 calc R . .
C26 C 0.9520(2) 0.4340(2) 1.06988(16) 0.0495(10) Uani 1 1 d . . .
H26A H 1.0030 0.4453 1.0824 0.059 Uiso 1 1 calc R . .
C27 C 0.9192(2) 0.4168(2) 1.01114(16) 0.0458(9) Uani 1 1 d . . .
H27A H 0.9437 0.4137 0.9747 0.055 Uiso 1 1 calc R . .
C28 C 0.9072(2) 0.4458(2) 1.17608(15) 0.0598(11) Uani 1 1 d . . .
H28A H 0.8593 0.4409 1.1916 0.090 Uiso 1 1 calc R . .
H28B H 0.9456 0.4963 1.1871 0.090 Uiso 1 1 calc R . .
H28C H 0.9225 0.4095 1.1952 0.090 Uiso 1 1 calc R . .
C29 C 0.7170(2) 0.22514(19) 0.93495(16) 0.0424(9) Uani 1 1 d . . .
H29A H 0.7440 0.2263 0.9735 0.051 Uiso 1 1 calc R . .
C30 C 0.6423(3) 0.1825(2) 0.85086(19) 0.0696(13) Uani 1 1 d . . .
H30A H 0.6078 0.1504 0.8186 0.084 Uiso 1 1 calc R . .
C31 C 0.6734(3) 0.2575(2) 0.8543(2) 0.0704(14) Uani 1 1 d . . .
H31A H 0.6637 0.2874 0.8243 0.085 Uiso 1 1 calc R . .
C32 C 0.6513(2) 0.0863(2) 0.92013(19) 0.0597(11) Uani 1 1 d . . .
H32A H 0.6156 0.0509 0.8881 0.090 Uiso 1 1 calc R . .
H32B H 0.6287 0.0793 0.9605 0.090 Uiso 1 1 calc R . .
H32C H 0.6971 0.0779 0.9238 0.090 Uiso 1 1 calc R . .
C33 C 0.7424(2) 1.03833(19) 0.05781(14) 0.0386(8) Uani 1 1 d . . .
C34 C 0.7842(2) 1.11622(19) 0.07201(15) 0.0414(9) Uani 1 1 d . . .
C35 C 0.7461(2) 1.1585(2) 0.08959(16) 0.0494(10) Uani 1 1 d . . .
H35A H 0.7738 1.2103 0.0996 0.059 Uiso 1 1 calc R . .
C36 C 0.6699(2) 1.1280(2) 0.09300(16) 0.0509(10) Uani 1 1 d . . .
H36A H 0.6453 1.1584 0.1050 0.061 Uiso 1 1 calc R . .
C37 C 0.6290(2) 1.0523(2) 0.07880(16) 0.0480(9) Uani 1 1 d . . .
H37A H 0.5761 1.0312 0.0810 0.058 Uiso 1 1 calc R . .
C38 C 0.6639(2) 1.0066(2) 0.06130(15) 0.0423(9) Uani 1 1 d . . .
C39 C 0.8677(2) 1.1496(2) 0.06574(17) 0.0492(9) Uani 1 1 d . . .
H39A H 0.8858 1.1109 0.0771 0.059 Uiso 1 1 calc R . .
C40 C 0.9123(3) 1.2185(3) 0.1089(2) 0.0865(15) Uani 1 1 d . . .
H40A H 0.9012 1.2071 0.1524 0.130 Uiso 1 1 calc R . .
H40B H 0.8984 1.2589 0.0974 0.130 Uiso 1 1 calc R . .
H40C H 0.9661 1.2339 0.1047 0.130 Uiso 1 1 calc R . .
C41 C 0.8843(3) 1.1659(3) -0.0027(2) 0.0713(13) Uani 1 1 d . . .
H41A H 0.8554 1.1210 -0.0298 0.107 Uiso 1 1 calc R . .
H41B H 0.9380 1.1812 -0.0072 0.107 Uiso 1 1 calc R . .
H41C H 0.8702 1.2060 -0.0149 0.107 Uiso 1 1 calc R . .
C42 C 0.6195(2) 0.9238(2) 0.04505(18) 0.0517(10) Uani 1 1 d . . .
H42A H 0.6514 0.8989 0.0614 0.062 Uiso 1 1 calc R . .
C43 C 0.6078(4) 0.9067(3) -0.0238(2) 0.125(3) Uani 1 1 d . . .
H43A H 0.5790 0.8530 -0.0325 0.187 Uiso 1 1 calc R . .
H43B H 0.6566 0.9224 -0.0417 0.187 Uiso 1 1 calc R . .
H43C H 0.5802 0.9333 -0.0425 0.187 Uiso 1 1 calc R . .
C44 C 0.5468(3) 0.8896(3) 0.0758(2) 0.0839(15) Uani 1 1 d . . .
H44A H 0.5216 0.8364 0.0630 0.126 Uiso 1 1 calc R . .
H44B H 0.5145 0.9141 0.0630 0.126 Uiso 1 1 calc R . .
H44C H 0.5569 0.8958 0.1215 0.126 Uiso 1 1 calc R . .
C45 C 0.81983(19) 0.90989(18) 0.21070(14) 0.0368(8) Uani 1 1 d . . .
C46 C 0.76653(19) 0.92757(18) 0.24084(14) 0.0372(8) Uani 1 1 d . . .
C47 C 0.7296(2) 0.8834(2) 0.28873(16) 0.0481(9) Uani 1 1 d . . .
H47A H 0.6937 0.8948 0.3095 0.058 Uiso 1 1 calc R . .
C48 C 0.7435(2) 0.8237(2) 0.30670(18) 0.0559(11) Uani 1 1 d . . .
H48A H 0.7167 0.7938 0.3387 0.067 Uiso 1 1 calc R . .
C49 C 0.7965(2) 0.8080(2) 0.27795(17) 0.0513(10) Uani 1 1 d . . .
H49A H 0.8063 0.7671 0.2906 0.062 Uiso 1 1 calc R . .
C50 C 0.83642(19) 0.85077(19) 0.23056(15) 0.0403(8) Uani 1 1 d . . .
C51 C 0.7506(2) 0.9922(2) 0.22019(16) 0.0461(9) Uani 1 1 d . . .
H51A H 0.7481 0.9895 0.1733 0.055 Uiso 1 1 calc R . .
C52 C 0.8152(3) 1.0661(2) 0.2423(2) 0.0743(13) Uani 1 1 d . . .
H52A H 0.8626 1.0661 0.2300 0.111 Uiso 1 1 calc R . .
H52B H 0.8172 1.0729 0.2881 0.111 Uiso 1 1 calc R . .
H52C H 0.8074 1.1069 0.2231 0.111 Uiso 1 1 calc R . .
C53 C 0.6767(2) 0.9911(3) 0.23882(19) 0.0651(12) Uani 1 1 d . . .
H53A H 0.6357 0.9433 0.2244 0.098 Uiso 1 1 calc R . .
H53B H 0.6684 1.0316 0.2195 0.098 Uiso 1 1 calc R . .
H53C H 0.6783 0.9977 0.2846 0.098 Uiso 1 1 calc R . .
C54 C 0.8947(2) 0.8318(2) 0.20028(17) 0.0467(9) Uani 1 1 d . . .
H54A H 0.9187 0.8703 0.1696 0.056 Uiso 1 1 calc R . .
C55 C 0.8610(2) 0.7569(2) 0.16448(19) 0.0596(11) Uani 1 1 d . . .
H55A H 0.8216 0.7554 0.1335 0.089 Uiso 1 1 calc R . .
H55B H 0.8393 0.7177 0.1937 0.089 Uiso 1 1 calc R . .
H55C H 0.9001 0.7490 0.1429 0.089 Uiso 1 1 calc R . .
C56 C 0.9559(3) 0.8344(4) 0.2478(2) 0.102(2) Uani 1 1 d . . .
H56A H 0.9924 0.8218 0.2264 0.153 Uiso 1 1 calc R . .
H56B H 0.9337 0.7985 0.2794 0.153 Uiso 1 1 calc R . .
H56C H 0.9811 0.8846 0.2681 0.153 Uiso 1 1 calc R . .
C57 C 0.89497(19) 0.95922(19) -0.03309(15) 0.0376(8) Uani 1 1 d . . .
H57A H 0.8788 0.9969 -0.0430 0.045 Uiso 1 1 calc R . .
C58 C 0.9499(2) 0.8847(2) -0.03834(17) 0.0530(10) Uani 1 1 d . . .
H58A H 0.9790 0.8595 -0.0519 0.064 Uiso 1 1 calc R . .
C59 C 0.9112(2) 0.8722(2) 0.01288(17) 0.0478(9) Uani 1 1 d . . .
H59A H 0.9086 0.8363 0.0422 0.057 Uiso 1 1 calc R . .
C60 C 0.9692(2) 0.9715(3) -0.12632(16) 0.0646(12) Uani 1 1 d . . .
H60A H 0.9530 1.0109 -0.1361 0.097 Uiso 1 1 calc R . .
H60B H 0.9501 0.9322 -0.1602 0.097 Uiso 1 1 calc R . .
H60C H 1.0241 0.9923 -0.1222 0.097 Uiso 1 1 calc R . .
C61 C 0.68974(18) 0.78565(18) 0.12559(16) 0.0378(8) Uani 1 1 d . . .
H61A H 0.6883 0.8101 0.1642 0.045 Uiso 1 1 calc R . .
C62 C 0.6697(2) 0.6986(2) 0.05376(19) 0.0560(11) Uani 1 1 d . . .
H62A H 0.6526 0.6513 0.0317 0.067 Uiso 1 1 calc R . .
C63 C 0.7135(2) 0.7646(2) 0.03251(16) 0.0463(9) Uani 1 1 d . . .
H63A H 0.7324 0.7719 -0.0079 0.056 Uiso 1 1 calc R . .
C64 C 0.6118(3) 0.6581(2) 0.1565(2) 0.0869(17) Uani 1 1 d . . .
H64A H 0.6099 0.6841 0.1958 0.130 Uiso 1 1 calc R . .
H64B H 0.6361 0.6246 0.1651 0.130 Uiso 1 1 calc R . .
H64C H 0.5607 0.6291 0.1379 0.130 Uiso 1 1 calc R . .
C65 C 0.81555(17) 0.39718(16) 0.32191(13) 0.0285(7) Uani 1 1 d . . .
C66 C 0.76021(18) 0.41130(18) 0.28671(14) 0.0341(8) Uani 1 1 d . . .
C67 C 0.7181(2) 0.36165(19) 0.23790(15) 0.0434(9) Uani 1 1 d . . .
H67A H 0.6810 0.3711 0.2143 0.052 Uiso 1 1 calc R . .
C68 C 0.7288(2) 0.2982(2) 0.22237(17) 0.0484(9) Uani 1 1 d . . .
H68A H 0.6984 0.2638 0.1894 0.058 Uiso 1 1 calc R . .
C69 C 0.7843(2) 0.28569(18) 0.25561(16) 0.0433(9) Uani 1 1 d . . .
H69A H 0.7923 0.2428 0.2445 0.052 Uiso 1 1 calc R . .
C70 C 0.82888(18) 0.33427(17) 0.30500(14) 0.0335(8) Uani 1 1 d . . .
C71 C 0.7497(2) 0.48148(19) 0.30353(15) 0.0415(9) Uani 1 1 d . . .
H71A H 0.7586 0.4905 0.3502 0.050 Uiso 1 1 calc R . .
C72 C 0.8085(2) 0.5482(2) 0.2751(2) 0.0617(11) Uani 1 1 d . . .
H72A H 0.8010 0.5930 0.2864 0.092 Uiso 1 1 calc R . .
H72B H 0.8038 0.5399 0.2294 0.092 Uiso 1 1 calc R . .
H72C H 0.8587 0.5549 0.2913 0.092 Uiso 1 1 calc R . .
C73 C 0.6714(2) 0.4764(2) 0.28607(17) 0.0530(10) Uani 1 1 d . . .
H73A H 0.6693 0.5236 0.2984 0.080 Uiso 1 1 calc R . .
H73B H 0.6345 0.4360 0.3079 0.080 Uiso 1 1 calc R . .
H73C H 0.6601 0.4661 0.2406 0.080 Uiso 1 1 calc R . .
C74 C 0.8887(2) 0.31886(19) 0.34076(16) 0.0409(8) Uani 1 1 d . . .
H74A H 0.9207 0.3649 0.3674 0.049 Uiso 1 1 calc R . .
C75 C 0.8561(2) 0.2560(2) 0.38408(18) 0.0554(10) Uani 1 1 d . . .
H75A H 0.8233 0.2667 0.4119 0.083 Uiso 1 1 calc R . .
H75B H 0.8969 0.2512 0.4093 0.083 Uiso 1 1 calc R . .
H75C H 0.8270 0.2093 0.3591 0.083 Uiso 1 1 calc R . .
C76 C 0.9399(2) 0.3016(2) 0.29770(19) 0.0608(11) Uani 1 1 d . . .
H76A H 0.9613 0.3420 0.2695 0.091 Uiso 1 1 calc R . .
H76B H 0.9108 0.2548 0.2729 0.091 Uiso 1 1 calc R . .
H76C H 0.9805 0.2968 0.3231 0.091 Uiso 1 1 calc R . .
C77 C 0.7421(2) 0.54533(19) 0.46175(14) 0.0372(8) Uani 1 1 d . . .
C78 C 0.7863(2) 0.61610(19) 0.44091(15) 0.0407(8) Uani 1 1 d . . .
C79 C 0.7503(2) 0.6580(2) 0.41621(16) 0.0474(9) Uani 1 1 d . . .
H79A H 0.7797 0.7056 0.4017 0.057 Uiso 1 1 calc R . .
C80 C 0.6735(2) 0.6324(2) 0.41219(17) 0.0497(10) Uani 1 1 d . . .
H80A H 0.6501 0.6621 0.3955 0.060 Uiso 1 1 calc R . .
C81 C 0.6310(2) 0.5633(2) 0.43263(16) 0.0470(9) Uani 1 1 d . . .
H81A H 0.5779 0.5454 0.4294 0.056 Uiso 1 1 calc R . .
C82 C 0.6632(2) 0.51865(19) 0.45783(15) 0.0412(8) Uani 1 1 d . . .
C83 C 0.8705(2) 0.6435(2) 0.44736(19) 0.0554(10) Uani 1 1 d . . .
H83A H 0.8820 0.6002 0.4357 0.066 Uiso 1 1 calc R . .
C84 C 0.9002(3) 0.6680(3) 0.5159(2) 0.0813(15) Uani 1 1 d . . .
H84A H 0.8729 0.6278 0.5428 0.122 Uiso 1 1 calc R . .
H84B H 0.8929 0.7126 0.5282 0.122 Uiso 1 1 calc R . .
H84C H 0.9538 0.6792 0.5204 0.122 Uiso 1 1 calc R . .
C85 C 0.9126(3) 0.7053(2) 0.4048(2) 0.0794(14) Uani 1 1 d . . .
H85A H 0.8934 0.6891 0.3611 0.119 Uiso 1 1 calc R . .
H85B H 0.9663 0.7165 0.4092 0.119 Uiso 1 1 calc R . .
H85C H 0.9054 0.7501 0.4167 0.119 Uiso 1 1 calc R . .
C86 C 0.6170(2) 0.4436(2) 0.4813(2) 0.0576(11) Uani 1 1 d . . .
H86A H 0.6451 0.4120 0.4756 0.069 Uiso 1 1 calc R . .
C87 C 0.6075(4) 0.4500(3) 0.5496(3) 0.133(3) Uani 1 1 d . . .
H87A H 0.6568 0.4753 0.5724 0.199 Uiso 1 1 calc R . .
H87B H 0.5814 0.4001 0.5648 0.199 Uiso 1 1 calc R . .
H87C H 0.5778 0.4787 0.5564 0.199 Uiso 1 1 calc R . .
C88 C 0.5406(3) 0.4037(3) 0.4459(3) 0.127(2) Uani 1 1 d . . .
H88A H 0.5134 0.3554 0.4635 0.190 Uiso 1 1 calc R . .
H88B H 0.5470 0.3960 0.4015 0.190 Uiso 1 1 calc R . .
H88C H 0.5120 0.4340 0.4499 0.190 Uiso 1 1 calc R . .
C89 C 0.68814(18) 0.28354(19) 0.40073(17) 0.0409(8) Uani 1 1 d . . .
H89A H 0.6896 0.2961 0.3582 0.049 Uiso 1 1 calc R . .
C90 C 0.6597(3) 0.2205(3) 0.4831(2) 0.0926(19) Uani 1 1 d . . .
H90A H 0.6382 0.1814 0.5104 0.111 Uiso 1 1 calc R . .
C91 C 0.7076(2) 0.2900(2) 0.49965(19) 0.0700(13) Uani 1 1 d . . .
H91A H 0.7263 0.3088 0.5415 0.084 Uiso 1 1 calc R . .
C92 C 0.6000(3) 0.1508(2) 0.3793(2) 0.0850(16) Uani 1 1 d . . .
H92A H 0.6019 0.1644 0.3356 0.127 Uiso 1 1 calc R . .
H92B H 0.5482 0.1323 0.3913 0.127 Uiso 1 1 calc R . .
H92C H 0.6182 0.1118 0.3838 0.127 Uiso 1 1 calc R . .
C93 C 0.89314(19) 0.46992(19) 0.57501(15) 0.0388(8) Uani 1 1 d . . .
H93A H 0.8646 0.4955 0.5891 0.047 Uiso 1 1 calc R . .
C94 C 0.9736(2) 0.4217(2) 0.57444(18) 0.0543(10) Uani 1 1 d . . .
H94A H 1.0119 0.4063 0.5868 0.065 Uiso 1 1 calc R . .
C95 C 0.9356(2) 0.4081(2) 0.51794(17) 0.0529(10) Uani 1 1 d . . .
H95A H 0.9432 0.3816 0.4831 0.064 Uiso 1 1 calc R . .
C96 C 0.9707(2) 0.4871(2) 0.67611(16) 0.0565(11) Uani 1 1 d . . .
H96A H 0.9427 0.5148 0.6909 0.085 Uiso 1 1 calc R . .
H96B H 1.0245 0.5195 0.6801 0.085 Uiso 1 1 calc R . .
H96C H 0.9608 0.4440 0.7014 0.085 Uiso 1 1 calc R . .
C97 C 0.16796(19) 0.10942(18) 0.26779(15) 0.0370(8) Uani 1 1 d . . .
C98 C 0.20610(19) 0.08808(19) 0.22293(16) 0.0415(9) Uani 1 1 d . . .
C99 C 0.2286(2) 0.1316(2) 0.17130(17) 0.0565(11) Uani 1 1 d . . .
H99A H 0.2551 0.1184 0.1409 0.068 Uiso 1 1 calc R . .
C100 C 0.2137(2) 0.1928(2) 0.16302(19) 0.0642(12) Uani 1 1 d . . .
H10E H 0.2304 0.2217 0.1277 0.077 Uiso 1 1 calc R . .
C101 C 0.1744(2) 0.2120(2) 0.20602(18) 0.0592(11) Uani 1 1 d . . .
H10F H 0.1630 0.2537 0.1999 0.071 Uiso 1 1 calc R . .
C102 C 0.1509(2) 0.17117(19) 0.25856(16) 0.0439(9) Uani 1 1 d . . .
C103 C 0.2205(2) 0.0197(2) 0.23233(19) 0.0610(11) Uani 1 1 d . . .
H10G H 0.2452 0.0255 0.2755 0.073 Uiso 1 1 calc R . .
C104 C 0.1465(3) -0.0497(2) 0.2297(2) 0.0848(16) Uani 1 1 d . . .
H10H H 0.1133 -0.0419 0.2589 0.127 Uiso 1 1 calc R . .
H10I H 0.1563 -0.0925 0.2414 0.127 Uiso 1 1 calc R . .
H10J H 0.1225 -0.0592 0.1870 0.127 Uiso 1 1 calc R . .
C105 C 0.2713(3) 0.0068(3) 0.1868(2) 0.0890(17) Uani 1 1 d . . .
H10K H 0.3191 0.0510 0.1882 0.133 Uiso 1 1 calc R . .
H10L H 0.2470 -0.0028 0.1442 0.133 Uiso 1 1 calc R . .
H10M H 0.2807 -0.0362 0.1987 0.133 Uiso 1 1 calc R . .
C106 C 0.1064(2) 0.1911(2) 0.30520(18) 0.0569(11) Uani 1 1 d . . .
H10N H 0.1175 0.1746 0.3467 0.068 Uiso 1 1 calc R . .
C107 C 0.0223(3) 0.1475(3) 0.2880(3) 0.0860(16) Uani 1 1 d . . .
H10O H 0.0104 0.0943 0.2825 0.129 Uiso 1 1 calc R . .
H10P H 0.0085 0.1646 0.2488 0.129 Uiso 1 1 calc R . .
H10Q H -0.0060 0.1557 0.3216 0.129 Uiso 1 1 calc R . .
C108 C 0.1258(3) 0.2734(2) 0.3140(2) 0.0745(14) Uani 1 1 d . . .
H10R H 0.1798 0.3007 0.3250 0.112 Uiso 1 1 calc R . .
H10S H 0.0979 0.2819 0.3478 0.112 Uiso 1 1 calc R . .
H10T H 0.1123 0.2910 0.2749 0.112 Uiso 1 1 calc R . .
C109 C 0.27566(18) 0.00794(18) 0.45686(15) 0.0336(8) Uani 1 1 d . . .
C110 C 0.32625(19) 0.05294(19) 0.50652(15) 0.0393(8) Uani 1 1 d . . .
C111 C 0.3276(2) 0.0203(2) 0.56297(17) 0.0520(10) Uani 1 1 d . . .
H11B H 0.3610 0.0497 0.5970 0.062 Uiso 1 1 calc R . .
C112 C 0.2824(3) -0.0530(2) 0.57104(19) 0.0624(12) Uani 1 1 d . . .
H11C H 0.2838 -0.0734 0.6104 0.075 Uiso 1 1 calc R . .
C113 C 0.2350(2) -0.0966(2) 0.52171(18) 0.0534(10) Uani 1 1 d . . .
H11D H 0.2044 -0.1475 0.5274 0.064 Uiso 1 1 calc R . .
C114 C 0.23087(19) -0.06816(18) 0.46388(15) 0.0382(8) Uani 1 1 d . . .
C115 C 0.3756(2) 0.1343(2) 0.49965(16) 0.0465(9) Uani 1 1 d . . .
H11E H 0.3627 0.1467 0.4569 0.056 Uiso 1 1 calc R . .
C116 C 0.4590(2) 0.1508(3) 0.5037(2) 0.0812(14) Uani 1 1 d . . .
H11F H 0.4678 0.1178 0.4730 0.122 Uiso 1 1 calc R . .
H11G H 0.4744 0.1423 0.5460 0.122 Uiso 1 1 calc R . .
H11H H 0.4884 0.2027 0.4945 0.122 Uiso 1 1 calc R . .
C117 C 0.3609(2) 0.1848(2) 0.54684(19) 0.0615(11) Uani 1 1 d . . .
H11I H 0.3073 0.1737 0.5439 0.092 Uiso 1 1 calc R . .
H11J H 0.3899 0.2368 0.5379 0.092 Uiso 1 1 calc R . .
H11K H 0.3760 0.1764 0.5893 0.092 Uiso 1 1 calc R . .
C118 C 0.1773(2) -0.11618(19) 0.40983(17) 0.0450(9) Uani 1 1 d . . .
H11L H 0.2015 -0.0986 0.3700 0.054 Uiso 1 1 calc R . .
C119 C 0.1606(2) -0.1992(2) 0.4124(2) 0.0619(11) Uani 1 1 d . . .
H11M H 0.2079 -0.2050 0.4142 0.093 Uiso 1 1 calc R . .
H11N H 0.1293 -0.2267 0.3748 0.093 Uiso 1 1 calc R . .
H11O H 0.1341 -0.2188 0.4498 0.093 Uiso 1 1 calc R . .
C120 C 0.1033(2) -0.1080(2) 0.4070(2) 0.0581(11) Uani 1 1 d . . .
H12D H 0.1133 -0.0553 0.4052 0.087 Uiso 1 1 calc R . .
H12E H 0.0769 -0.1277 0.4444 0.087 Uiso 1 1 calc R . .
H12F H 0.0721 -0.1359 0.3694 0.087 Uiso 1 1 calc R . .
C121 C 0.3082(2) 0.24375(18) 0.35103(17) 0.0423(9) Uani 1 1 d . . .
H12G H 0.3171 0.2224 0.3136 0.051 Uiso 1 1 calc R . .
C122 C 0.3075(2) 0.3257(2) 0.42142(17) 0.0530(10) Uani 1 1 d . . .
H12H H 0.3152 0.3714 0.4430 0.064 Uiso 1 1 calc R . .
C123 C 0.2710(2) 0.2577(2) 0.44090(17) 0.0492(10) Uani 1 1 d . . .
H12I H 0.2481 0.2468 0.4795 0.059 Uiso 1 1 calc R . .
C124 C 0.3733(2) 0.3757(2) 0.32380(19) 0.0631(11) Uani 1 1 d . . .
H12J H 0.3834 0.3534 0.2858 0.095 Uiso 1 1 calc R . .
H12K H 0.4208 0.4099 0.3459 0.095 Uiso 1 1 calc R . .
H12L H 0.3433 0.4033 0.3122 0.095 Uiso 1 1 calc R . .
C125 C 0.1490(2) 0.0471(2) 0.52286(16) 0.0439(9) Uani 1 1 d . . .
H12M H 0.1811 0.0230 0.5320 0.053 Uiso 1 1 calc R . .
C126 C 0.0657(2) 0.0900(3) 0.5320(2) 0.0659(12) Uani 1 1 d . . .
H12N H 0.0280 0.1026 0.5481 0.079 Uiso 1 1 calc R . .
C127 C 0.0948(2) 0.1075(2) 0.47678(19) 0.0570(11) Uani 1 1 d . . .
H12O H 0.0806 0.1341 0.4465 0.068 Uiso 1 1 calc R . .
C128 C 0.0850(2) 0.0195(2) 0.62231(17) 0.0619(11) Uani 1 1 d . . .
H12P H 0.1176 -0.0060 0.6315 0.093 Uiso 1 1 calc R . .
H12Q H 0.0324 -0.0162 0.6220 0.093 Uiso 1 1 calc R . .
H12R H 0.0953 0.0595 0.6546 0.093 Uiso 1 1 calc R . .
C129 C 0.57800(17) 0.41610(18) 0.80004(14) 0.0340(8) Uani 1 1 d . . .
C130 C 0.56821(17) 0.48037(18) 0.81518(14) 0.0336(8) Uani 1 1 d . . .
C131 C 0.52020(19) 0.4967(2) 0.77437(16) 0.0428(9) Uani 1 1 d . . .
H13A H 0.5112 0.5395 0.7840 0.051 Uiso 1 1 calc R . .
C132 C 0.4851(2) 0.4530(2) 0.72037(17) 0.0490(10) Uani 1 1 d . . .
H13B H 0.4523 0.4655 0.6937 0.059 Uiso 1 1 calc R . .
C133 C 0.4981(2) 0.3916(2) 0.70560(16) 0.0471(9) Uani 1 1 d . . .
H13C H 0.4752 0.3625 0.6678 0.056 Uiso 1 1 calc R . .
C134 C 0.54415(19) 0.3710(2) 0.74486(15) 0.0415(8) Uani 1 1 d . . .
C135 C 0.6056(2) 0.52835(18) 0.87433(15) 0.0396(8) Uani 1 1 d . . .
H13D H 0.6535 0.5232 0.8846 0.047 Uiso 1 1 calc R . .
C136 C 0.6254(2) 0.61136(19) 0.86768(18) 0.0553(10) Uani 1 1 d . . .
H13H H 0.6568 0.6288 0.8324 0.083 Uiso 1 1 calc R . .
H13I H 0.6528 0.6398 0.9064 0.083 Uiso 1 1 calc R . .
H13J H 0.5792 0.6185 0.8600 0.083 Uiso 1 1 calc R . .
C137 C 0.5569(2) 0.5013(2) 0.92901(17) 0.0555(10) Uani 1 1 d . . .
H13E H 0.5444 0.4483 0.9333 0.083 Uiso 1 1 calc R . .
H13F H 0.5107 0.5083 0.9214 0.083 Uiso 1 1 calc R . .
H13G H 0.5843 0.5298 0.9677 0.083 Uiso 1 1 calc R . .
C138 C 0.5572(2) 0.3020(2) 0.73024(17) 0.0552(11) Uani 1 1 d . . .
H13K H 0.6086 0.3121 0.7489 0.066 Uiso 1 1 calc R . .
C139 C 0.5017(3) 0.2365(2) 0.7633(3) 0.0885(16) Uani 1 1 d . . .
H13L H 0.5042 0.2507 0.8080 0.133 Uiso 1 1 calc R . .
H13M H 0.5146 0.1938 0.7584 0.133 Uiso 1 1 calc R . .
H13N H 0.4508 0.2230 0.7446 0.133 Uiso 1 1 calc R . .
C140 C 0.5556(3) 0.2828(3) 0.6605(2) 0.0982(19) Uani 1 1 d . . .
H14A H 0.5916 0.3260 0.6408 0.147 Uiso 1 1 calc R . .
H14B H 0.5051 0.2695 0.6410 0.147 Uiso 1 1 calc R . .
H14C H 0.5692 0.2407 0.6548 0.147 Uiso 1 1 calc R . .
C141 C 0.42357(18) 0.08375(19) 0.29694(15) 0.0363(8) Uani 1 1 d . . .
C142 C 0.46212(19) 0.1330(2) 0.25208(16) 0.0434(9) Uani 1 1 d . . .
C143 C 0.5066(2) 0.1131(2) 0.21439(18) 0.0559(10) Uani 1 1 d . . .
H14D H 0.5323 0.1454 0.1833 0.067 Uiso 1 1 calc R . .
C144 C 0.5145(2) 0.0476(2) 0.22068(19) 0.0612(11) Uani 1 1 d . . .
H14E H 0.5462 0.0352 0.1949 0.073 Uiso 1 1 calc R . .
C145 C 0.4759(2) 0.0004(2) 0.26494(17) 0.0505(10) Uani 1 1 d . . .
H14F H 0.4813 -0.0448 0.2691 0.061 Uiso 1 1 calc R . .
C146 C 0.42965(19) 0.01637(19) 0.30350(15) 0.0384(8) Uani 1 1 d . . .
C147 C 0.4528(2) 0.2053(2) 0.24748(18) 0.0534(10) Uani 1 1 d . . .
H14G H 0.3991 0.1941 0.2535 0.064 Uiso 1 1 calc R . .
C148 C 0.4709(3) 0.2392(3) 0.1834(2) 0.0975(19) Uani 1 1 d . . .
H14K H 0.4397 0.2025 0.1500 0.146 Uiso 1 1 calc R . .
H14L H 0.5240 0.2532 0.1771 0.146 Uiso 1 1 calc R . .
H14M H 0.4604 0.2835 0.1822 0.146 Uiso 1 1 calc R . .
C149 C 0.5007(3) 0.2618(2) 0.3000(2) 0.0753(14) Uani 1 1 d . . .
H14H H 0.4888 0.2396 0.3406 0.113 Uiso 1 1 calc R . .
H14I H 0.4901 0.3061 0.2992 0.113 Uiso 1 1 calc R . .
H14J H 0.5539 0.2760 0.2941 0.113 Uiso 1 1 calc R . .
C150 C 0.3880(2) -0.0384(2) 0.35157(18) 0.0500(10) Uani 1 1 d . . .
H15B H 0.3520 -0.0204 0.3694 0.060 Uiso 1 1 calc R . .
C151 C 0.3423(3) -0.1161(2) 0.3227(3) 0.0916(17) Uani 1 1 d . . .
H15F H 0.3168 -0.1489 0.3554 0.137 Uiso 1 1 calc R . .
H15G H 0.3756 -0.1348 0.3030 0.137 Uiso 1 1 calc R . .
H15H H 0.3050 -0.1150 0.2909 0.137 Uiso 1 1 calc R . .
C152 C 0.4395(3) -0.0401(3) 0.4052(2) 0.110(2) Uani 1 1 d . . .
H15C H 0.4105 -0.0759 0.4347 0.166 Uiso 1 1 calc R . .
H15D H 0.4644 0.0096 0.4266 0.166 Uiso 1 1 calc R . .
H15E H 0.4775 -0.0550 0.3892 0.166 Uiso 1 1 calc R . .
