# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Activated1
_database_code_depnum_ccdc_archive 'CCDC 2089877'
loop_
_audit_author_name
_audit_author_address
'SANTANU CHAND'
;KAUST
India
;
_audit_update_record             
;
2021-06-14 deposited with the CCDC.	2021-08-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C61 H58 N6'
_chemical_formula_weight         875.13

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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, y+1/2, -z'

_cell_length_a                   16.9475(17)
_cell_length_b                   5.4286(5)
_cell_length_c                   28.084(3)
_cell_angle_alpha                90
_cell_angle_beta                 92.011(4)
_cell_angle_gamma                90
_cell_volume                     2582.2(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    10608
_cell_measurement_theta_min      2.117
_cell_measurement_theta_max      26.445

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.126
_exptl_crystal_F_000             932
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.07
_exptl_absorpt_coefficient_mu    0.066
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.989
_exptl_absorpt_correction_T_max  0.991
_exptl_absorpt_process_details   'SADABS 2.10 (Bruker 2003)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker SMART APEX'
_diffrn_measurement_method       /w-scans
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            182517
_diffrn_reflns_av_unetI/netI     0.0292
_diffrn_reflns_av_R_equivalents  0.0917
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_theta_min         2.177
_diffrn_reflns_theta_max         26.445
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             10608
_reflns_number_gt                8414
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.801
_reflns_Friedel_fraction_max     0.997
_reflns_Friedel_fraction_full    1.000

_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       'SMART 5.628 (Bruker, 2003)'
_computing_cell_refinement       'SAINT 6.45 ( Bruker, 2003)'
_computing_data_reduction        'SAINT 6.45 ( Bruker, 2003)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Diamond 2.1e'
_computing_publication_material  ?
_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)+(0.1011P)²+2.2087P] 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_abs_structure_details 
;
 Flack x determined using 3321 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   1.8(9)
_chemical_absolute_configuration ab
_refine_ls_number_reflns         10608
_refine_ls_number_parameters     598
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0982
_refine_ls_R_factor_gt           0.0702
_refine_ls_wR_factor_ref         0.2196
_refine_ls_wR_factor_gt          0.1849
_refine_ls_goodness_of_fit_ref   1.107
_refine_ls_restrained_S_all      1.109
_refine_ls_shift/su_max          0.025
_refine_ls_shift/su_mean         0.001

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
N001 N -0.2543(2) 0.1255(12) -0.97639(13) 0.0338(8) Uani 1 1 d . . . . .
N002 N -0.7321(2) -1.1532(12) -0.81885(13) 0.0350(8) Uani 1 1 d . . . . .
N003 N -0.1086(2) -0.1751(13) -0.51761(13) 0.0371(9) Uani 1 1 d . . . . .
N004 N -0.1452(3) 0.3883(12) -0.91845(13) 0.0385(9) Uani 1 1 d . . . . .
N005 N -0.7489(2) -1.2178(13) -0.71564(14) 0.0432(10) Uani 1 1 d . . . . .
N006 N -0.2350(3) -0.4223(14) -0.47879(17) 0.0520(12) Uani 1 1 d . . . . .
C007 C -0.6092(3) -0.9561(13) -0.83392(16) 0.0373(10) Uani 1 1 d . . . . .
C008 C -0.2165(3) 0.3476(13) -0.99498(14) 0.0302(9) Uani 1 1 d . . . . .
H008 H -0.249695 0.494127 -0.987623 0.036 Uiso 1 1 calc R U . . .
C009 C -0.3740(3) -0.0554(13) -0.94770(16) 0.0353(10) Uani 1 1 d . . . . .
C00A C -0.4667(3) -0.4043(14) -0.90087(16) 0.0363(10) Uani 1 1 d . . . . .
C00B C -0.1354(3) 0.3773(13) -0.96992(15) 0.0329(9) Uani 1 1 d . . . . .
H00B H -0.101939 0.231583 -0.977440 0.039 Uiso 1 1 calc R U . . .
C00C C -0.1172(3) -0.1749(14) -0.46612(16) 0.0368(10) Uani 1 1 d . . . . .
H00C H -0.149284 -0.028642 -0.457138 0.044 Uiso 1 1 calc R U . . .
C00D C -0.6573(3) -1.1518(13) -0.81301(15) 0.0371(10) Uani 1 1 d . . . . .
H00D H -0.632042 -1.278914 -0.794889 0.045 Uiso 1 1 calc R U . . .
C00E C -0.3276(3) 0.1408(13) -0.97039(15) 0.0338(9) Uani 1 1 d . . . . .
H00E H -0.354374 0.285615 -0.980956 0.041 Uiso 1 1 calc R U . . .
C00F C -0.2742(3) -0.6181(14) -0.47672(17) 0.0402(11) Uani 1 1 d . . . . .
H00F H -0.258997 -0.739442 -0.453815 0.048 Uiso 1 1 calc R U . . .
C00G C -0.1670(3) 0.5660(13) -1.06637(16) 0.0366(10) Uani 1 1 d . . . . .
H00A H -0.159855 0.552172 -1.101098 0.044 Uiso 1 1 calc R U . . .
H00G H -0.201299 0.710112 -1.060788 0.044 Uiso 1 1 calc R U . . .
C00H C -0.3386(3) -0.2377(14) -0.91982(17) 0.0377(10) Uani 1 1 d . . . . .
H00H H -0.282648 -0.243525 -0.916239 0.045 Uiso 1 1 calc R U . . .
C00I C -0.1475(3) 0.0679(13) -0.69246(17) 0.0386(10) Uani 1 1 d . . . . .
C00J C -0.7773(3) -1.3505(13) -0.79762(16) 0.0348(10) Uani 1 1 d . . . . .
H00J H -0.741896 -1.493981 -0.790251 0.042 Uiso 1 1 calc R U . . .
C00K C -0.0954(3) 0.6103(14) -0.98752(17) 0.0403(11) Uani 1 1 d . . . . .
H00I H -0.126764 0.755995 -0.978610 0.048 Uiso 1 1 calc R U . . .
H00K H -0.042348 0.625449 -0.971859 0.048 Uiso 1 1 calc R U . . .
C00L C -0.3838(3) -0.4120(14) -0.89706(17) 0.0381(10) Uani 1 1 d . . . . .
H00L H -0.358506 -0.537899 -0.878692 0.046 Uiso 1 1 calc R U . . .
C00M C -0.5946(3) -0.6262(14) -0.89077(18) 0.0415(11) Uani 1 1 d . . . . .
H00M H -0.617207 -0.527049 -0.915545 0.050 Uiso 1 1 calc R U . . .
C00N C -0.1303(3) 0.1748(13) -0.84318(16) 0.0379(10) Uani 1 1 d . . . . .
C00O C -0.3432(3) -0.6644(14) -0.50894(16) 0.0393(11) Uani 1 1 d . . . . .
C00P C -0.8424(3) -1.4277(14) -0.83354(18) 0.0404(11) Uani 1 1 d . . . . .
H00N H -0.872603 -1.279830 -0.843881 0.049 Uiso 1 1 calc R U . . .
H00O H -0.817947 -1.498568 -0.861956 0.049 Uiso 1 1 calc R U . . .
C00Q C -0.8125(3) -1.2557(14) -0.75176(16) 0.0379(10) Uani 1 1 d . . . . .
H00Q H -0.840204 -1.095898 -0.758276 0.045 Uiso 1 1 calc R U . . .
C00R C -0.5157(3) -0.5898(13) -0.87671(16) 0.0362(10) Uani 1 1 d . . . . .
C00S C -0.1431(3) 0.1047(14) -0.74478(16) 0.0386(10) Uani 1 1 d . . . . .
C00T C -0.1502(3) 0.0022(14) -0.59321(17) 0.0386(10) Uani 1 1 d . . . . .
C00U C -0.0874(3) 0.6055(14) -1.04121(18) 0.0413(11) Uani 1 1 d . . . . .
H00P H -0.064587 0.763194 -1.051822 0.050 Uiso 1 1 calc R U . . .
H00R H -0.051091 0.471181 -1.049829 0.050 Uiso 1 1 calc R U . . .
C00V C -0.2071(3) 0.3334(13) -1.04857(15) 0.0359(10) Uani 1 1 d . . . . .
H00S H -0.259650 0.315213 -1.064744 0.043 Uiso 1 1 calc R U . . .
H00T H -0.175019 0.187434 -1.056327 0.043 Uiso 1 1 calc R U . . .
C00W C -0.0892(3) -0.3887(14) -0.37091(17) 0.0428(11) Uani 1 1 d . . . . .
H00U H -0.097484 -0.378909 -0.336239 0.051 Uiso 1 1 calc R U . . .
H00V H -0.057297 -0.537437 -0.376963 0.051 Uiso 1 1 calc R U . . .
C00X C -0.6412(3) -0.8040(14) -0.86951(18) 0.0409(11) Uani 1 1 d . . . . .
H00X H -0.695107 -0.821400 -0.879379 0.049 Uiso 1 1 calc R U . . .
C00Y C -0.7193(4) -1.0071(14) -0.71114(19) 0.0523(14) Uani 1 1 d . . . . .
H00Y H -0.739668 -0.878258 -0.730871 0.063 Uiso 1 1 calc R U . . .
C00Z C -0.1224(3) 0.2031(13) -0.89514(16) 0.0377(10) Uani 1 1 d . . . . .
H00Z H -0.098410 0.072569 -0.911943 0.045 Uiso 1 1 calc R U . . .
C010 C -0.0447(3) -0.1611(14) -0.38675(17) 0.0439(11) Uani 1 1 d . . . . .
H01A H -0.073323 -0.011446 -0.376950 0.053 Uiso 1 1 calc R U . . .
H01B H 0.008397 -0.158491 -0.370957 0.053 Uiso 1 1 calc R U . . .
C011 C -0.0367(3) -0.1595(14) -0.44062(16) 0.0406(11) Uani 1 1 d . . . . .
H01C H -0.009730 -0.006447 -0.450205 0.049 Uiso 1 1 calc R U . . .
H01D H -0.003925 -0.301051 -0.450103 0.049 Uiso 1 1 calc R U . . .
C012 C -0.5010(3) -0.2192(14) -0.92834(17) 0.0399(11) Uani 1 1 d . . . . .
H012 H -0.556971 -0.210816 -0.931542 0.048 Uiso 1 1 calc R U . . .
C013 C -0.6544(4) -0.9500(14) -0.6768(2) 0.0540(15) Uani 1 1 d . . . . .
C014 C -0.1107(3) -0.1602(14) -0.62132(16) 0.0446(12) Uani 1 1 d . . . . .
H014 H -0.084050 -0.296894 -0.607019 0.054 Uiso 1 1 calc R U . . .
C015 C -0.1597(3) -0.4085(14) -0.45125(17) 0.0392(10) Uani 1 1 d . . . . .
H015 H -0.126685 -0.553457 -0.459911 0.047 Uiso 1 1 calc R U . . .
C016 C -0.3612(3) -0.5060(15) -0.54679(19) 0.0490(12) Uani 1 1 d . . . . .
H016 H -0.331535 -0.359222 -0.550444 0.059 Uiso 1 1 calc R U . . .
C017 C -0.4558(3) -0.0447(14) -0.95145(17) 0.0398(10) Uani 1 1 d . . . . .
H017 H -0.480910 0.081783 -0.969777 0.048 Uiso 1 1 calc R U . . .
C018 C -0.4226(4) -0.5618(15) -0.57932(19) 0.0531(14) Uani 1 1 d . . . . .
H018 H -0.433810 -0.452970 -0.605165 0.064 Uiso 1 1 calc R U . . .
C019 C -0.4855(3) -0.7400(15) -0.83998(19) 0.0497(13) Uani 1 1 d . . . . .
H019 H -0.432404 -0.717560 -0.828884 0.060 Uiso 1 1 calc R U . . .
C01A C -0.1690(3) -0.4103(16) -0.39757(18) 0.0485(13) Uani 1 1 d . . . . .
H01E H -0.195101 -0.565176 -0.388206 0.058 Uiso 1 1 calc R U . . .
H01F H -0.203154 -0.271196 -0.388527 0.058 Uiso 1 1 calc R U . . .
C01B C -0.3878(3) -0.8751(14) -0.50436(18) 0.0481(12) Uani 1 1 d . . . . .
H01G H -0.375906 -0.985886 -0.478937 0.058 Uiso 1 1 calc R U . . .
C01C C -0.1499(3) -0.0215(14) -0.54086(17) 0.0428(11) Uani 1 1 d . . . . .
H01H H -0.182926 0.085691 -0.523716 0.051 Uiso 1 1 calc R U . . .
C01D C -0.1090(3) -0.1280(15) -0.67010(17) 0.0475(13) Uani 1 1 d . . . . .
H01I H -0.080887 -0.242356 -0.688686 0.057 Uiso 1 1 calc R U . . .
C01E C -0.8704(3) -1.4396(17) -0.7323(2) 0.0575(16) Uani 1 1 d . . . . .
H01J H -0.895998 -1.365813 -0.704593 0.069 Uiso 1 1 calc R U . . .
H01K H -0.840941 -1.587164 -0.721010 0.069 Uiso 1 1 calc R U . . .
C01F C -0.531903 -0.834014 -0.609895 0.0551(15) Uani 1 1 d . U . . .
C01G C -0.4677(4) -0.7739(14) -0.57467(19) 0.0513(14) Uani 1 1 d . . . . .
C01H C -0.8989(3) -1.6149(15) -0.8136(2) 0.0563(15) Uani 1 1 d . . . . .
H01L H -0.941248 -1.651482 -0.837712 0.068 Uiso 1 1 calc R U . . .
H01M H -0.870151 -1.769907 -0.806327 0.068 Uiso 1 1 calc R U . . .
C01I C -0.4503(4) -0.9280(14) -0.5365(2) 0.0566(15) Uani 1 1 d . . . . .
H01N H -0.481310 -1.071537 -0.532092 0.068 Uiso 1 1 calc R U . . .
C01J C -0.5307(3) -0.9203(15) -0.81932(19) 0.0509(14) Uani 1 1 d . . . . .
H01O H -0.507882 -1.020949 -0.794844 0.061 Uiso 1 1 calc R U . . .
C01K C -0.5744(3) -1.0437(18) -0.6074(2) 0.069(2) Uani 1 1 d . . . . .
H01P H -0.562890 -1.155706 -0.582117 0.082 Uiso 1 1 calc R U . . .
C01L C -0.6347(3) -1.1018(19) -0.6409(2) 0.067(2) Uani 1 1 d . . . . .
H01Q H -0.662347 -1.253003 -0.637927 0.080 Uiso 1 1 calc R U . . .
C01M C -0.9347(3) -1.5199(19) -0.7693(2) 0.070(2) Uani 1 1 d . . . . .
H01R H -0.967682 -1.650255 -0.755360 0.084 Uiso 1 1 calc R U . . .
H01S H -0.969302 -1.377807 -0.777309 0.084 Uiso 1 1 calc R U . . .
C01N C -0.1868(5) 0.2296(17) -0.6642(2) 0.078(2) Uani 1 1 d . . . . .
H01T H -0.212930 0.367540 -0.678357 0.093 Uiso 1 1 calc R U . . .
C01O C -0.1892(5) 0.1955(17) -0.6154(2) 0.082(3) Uani 1 1 d . . . . .
H01U H -0.218362 0.307582 -0.596848 0.099 Uiso 1 1 calc R U . . .
C01P C -0.1694(6) 0.3334(19) -0.8162(2) 0.090(3) Uani 1 1 d . . . . .
H01V H -0.193221 0.474219 -0.830730 0.108 Uiso 1 1 calc R U . . .
C01Q C -0.1761(6) 0.2986(19) -0.7680(2) 0.093(3) Uani 1 1 d . . . . .
H01W H -0.204962 0.415313 -0.750424 0.112 Uiso 1 1 calc R U . . .
C01R C -0.1055(8) -0.054(2) -0.7721(3) 0.143(6) Uani 1 1 d . . . . .
H01X H -0.082008 -0.195758 -0.757584 0.171 Uiso 1 1 calc R U . . .
C01S C -0.0992(8) -0.022(2) -0.8210(3) 0.140(6) Uani 1 1 d . . . . .
H01Y H -0.072244 -0.141573 -0.838934 0.168 Uiso 1 1 calc R U . . .
C01T C -0.6139(10) -0.7378(18) -0.6800(5) 0.186(8) Uani 1 1 d . . . . .
C01V C -0.580758 -0.663972 -0.633723 0.129(4) Uani 1 1 d . U . . .
C01W C -0.5255(8) -0.701(3) -0.6578(4) 0.125(4) Uani 1 1 d . . . . .


_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
N001 C00E 1.262(6) . ?
N001 C008 1.470(5) . ?
N002 C00D 1.272(6) . ?
N002 C00J 1.457(6) . ?
N003 C01C 1.257(6) . ?
N003 C00C 1.458(6) . ?
N004 C00Z 1.254(6) . ?
N004 C00B 1.462(5) . ?
N005 C00Y 1.254(8) . ?
N005 C00Q 1.469(6) . ?
N006 C00F 1.256(7) . ?
N006 C015 1.471(6) . ?
C007 C00X 1.392(7) . ?
C007 C01J 1.392(7) . ?
C007 C00D 1.473(6) . ?
C008 C00V 1.521(5) . ?
C008 C00B 1.531(6) . ?
C008 H008 1.0000 . ?
C009 C00H 1.386(7) . ?
C009 C017 1.387(7) . ?
C009 C00E 1.481(6) . ?
C00A C012 1.383(7) . ?
C00A C00L 1.405(6) . ?
C00A C00R 1.485(6) . ?
C00B C00K 1.525(6) . ?
C00B H00B 1.0000 . ?
C00C C011 1.520(7) . ?
C00C C015 1.524(7) . ?
C00C H00C 1.0000 . ?
C00D H00D 0.9500 . ?
C00E H00E 0.9500 . ?
C00F C00O 1.475(6) . ?
C00F H00F 0.9500 . ?
C00G C00U 1.516(7) . ?
C00G C00V 1.526(6) . ?
C00G H00A 0.9900 . ?
C00G H00G 0.9900 . ?
C00H C00L 1.388(6) . ?
C00H H00H 0.9500 . ?
C00I C01N 1.372(8) . ?
C00I C01D 1.386(7) . ?
C00I C00S 1.487(6) . ?
C00J C00P 1.528(7) . ?
C00J C00Q 1.528(6) . ?
C00J H00J 1.0000 . ?
C00K C00U 1.519(7) . ?
C00K H00I 0.9900 . ?
C00K H00K 0.9900 . ?
C00L H00L 0.9500 . ?
C00M C00R 1.395(7) . ?
C00M C00X 1.395(7) . ?
C00M H00M 0.9500 . ?
C00N C01S 1.334(8) . ?
C00N C01P 1.338(8) . ?
C00N C00Z 1.478(6) . ?
C00O C01B 1.380(8) . ?
C00O C016 1.393(7) . ?
C00P C01H 1.517(7) . ?
C00P H00N 0.9900 . ?
C00P H00O 0.9900 . ?
C00Q C01E 1.514(7) . ?
C00Q H00Q 1.0000 . ?
C00R C019 1.397(7) . ?
C00S C01R 1.331(8) . ?
C00S C01Q 1.349(8) . ?
C00T C014 1.373(7) . ?
C00T C01O 1.378(8) . ?
C00T C01C 1.476(6) . ?
C00U H00P 0.9900 . ?
C00U H00R 0.9900 . ?
C00V H00S 0.9900 . ?
C00V H00T 0.9900 . ?
C00W C010 1.521(7) . ?
C00W C01A 1.527(7) . ?
C00W H00U 0.9900 . ?
C00W H00V 0.9900 . ?
C00X H00X 0.9500 . ?
C00Y C013 1.471(7) . ?
C00Y H00Y 0.9500 . ?
C00Z H00Z 0.9500 . ?
C010 C011 1.524(6) . ?
C010 H01A 0.9900 . ?
C010 H01B 0.9900 . ?
C011 H01C 0.9900 . ?
C011 H01D 0.9900 . ?
C012 C017 1.394(7) . ?
C012 H012 0.9500 . ?
C013 C01L 1.335(8) . ?
C013 C01T 1.345(12) . ?
C014 C01D 1.382(7) . ?
C014 H014 0.9500 . ?
C015 C01A 1.521(7) . ?
C015 H015 1.0000 . ?
C016 C018 1.393(8) . ?
C016 H016 0.9500 . ?
C017 H017 0.9500 . ?
C018 C01G 1.390(9) . ?
C018 H018 0.9500 . ?
C019 C01J 1.383(7) . ?
C019 H019 0.9500 . ?
C01A H01E 0.9900 . ?
C01A H01F 0.9900 . ?
C01B C01I 1.397(7) . ?
C01B H01G 0.9500 . ?
C01C H01H 0.9500 . ?
C01D H01I 0.9500 . ?
C01E C01M 1.541(9) . ?
C01E H01J 0.9900 . ?
C01E H01K 0.9900 . ?
C01F C01K 1.350(9) . ?
C01F C01V 1.39519(8) . ?
C01F C01G 1.482(6) . ?
C01F C01W 1.533(13) . ?
C01G C01I 1.383(8) . ?
C01H C01M 1.496(10) . ?
C01H H01L 0.9900 . ?
C01H H01M 0.9900 . ?
C01I H01N 0.9500 . ?
C01J H01O 0.9500 . ?
C01K C01L 1.400(8) . ?
C01K H01P 0.9500 . ?
C01L H01Q 0.9500 . ?
C01M H01R 0.9900 . ?
C01M H01S 0.9900 . ?
C01N C01O 1.385(8) . ?
C01N H01T 0.9500 . ?
C01O H01U 0.9500 . ?
C01P C01Q 1.375(8) . ?
C01P H01V 0.9500 . ?
C01Q H01W 0.9500 . ?
C01R C01S 1.394(9) . ?
C01R H01X 0.9500 . ?
C01S H01Y 0.9500 . ?
C01T C01V 1.453(9) . ?
C01T C01W 1.614(17) . ?
C01V C01W 1.190(14) . ?

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
C00E N001 C008 115.9(4) . . ?
C00D N002 C00J 119.2(4) . . ?
C01C N003 C00C 116.2(4) . . ?
C00Z N004 C00B 116.1(4) . . ?
C00Y N005 C00Q 118.6(4) . . ?
C00F N006 C015 118.0(5) . . ?
C00X C007 C01J 118.2(4) . . ?
C00X C007 C00D 120.5(4) . . ?
C01J C007 C00D 121.3(4) . . ?
N001 C008 C00V 111.8(4) . . ?
N001 C008 C00B 108.6(4) . . ?
C00V C008 C00B 109.7(3) . . ?
N001 C008 H008 108.9 . . ?
C00V C008 H008 108.9 . . ?
C00B C008 H008 108.9 . . ?
C00H C009 C017 119.0(4) . . ?
C00H C009 C00E 122.0(4) . . ?
C017 C009 C00E 118.8(4) . . ?
C012 C00A C00L 117.7(4) . . ?
C012 C00A C00R 121.1(4) . . ?
C00L C00A C00R 121.3(4) . . ?
N004 C00B C00K 110.7(4) . . ?
N004 C00B C008 109.1(4) . . ?
C00K C00B C008 109.9(4) . . ?
N004 C00B H00B 109.0 . . ?
C00K C00B H00B 109.0 . . ?
C008 C00B H00B 109.0 . . ?
N003 C00C C011 110.4(4) . . ?
N003 C00C C015 109.6(4) . . ?
C011 C00C C015 110.0(4) . . ?
N003 C00C H00C 109.0 . . ?
C011 C00C H00C 109.0 . . ?
C015 C00C H00C 109.0 . . ?
N002 C00D C007 121.0(4) . . ?
N002 C00D H00D 119.5 . . ?
C007 C00D H00D 119.5 . . ?
N001 C00E C009 123.4(4) . . ?
N001 C00E H00E 118.3 . . ?
C009 C00E H00E 118.3 . . ?
N006 C00F C00O 121.7(5) . . ?
N006 C00F H00F 119.2 . . ?
C00O C00F H00F 119.2 . . ?
C00U C00G C00V 111.3(4) . . ?
C00U C00G H00A 109.4 . . ?
C00V C00G H00A 109.4 . . ?
C00U C00G H00G 109.4 . . ?
C00V C00G H00G 109.4 . . ?
H00A C00G H00G 108.0 . . ?
C009 C00H C00L 120.8(5) . . ?
C009 C00H H00H 119.6 . . ?
C00L C00H H00H 119.6 . . ?
C01N C00I C01D 117.3(5) . . ?
C01N C00I C00S 121.9(5) . . ?
C01D C00I C00S 120.7(4) . . ?
N002 C00J C00P 108.0(4) . . ?
N002 C00J C00Q 108.9(4) . . ?
C00P C00J C00Q 110.7(4) . . ?
N002 C00J H00J 109.7 . . ?
C00P C00J H00J 109.7 . . ?
C00Q C00J H00J 109.7 . . ?
C00U C00K C00B 111.3(4) . . ?
C00U C00K H00I 109.4 . . ?
C00B C00K H00I 109.4 . . ?
C00U C00K H00K 109.4 . . ?
C00B C00K H00K 109.4 . . ?
H00I C00K H00K 108.0 . . ?
C00H C00L C00A 120.8(5) . . ?
C00H C00L H00L 119.6 . . ?
C00A C00L H00L 119.6 . . ?
C00R C00M C00X 121.9(5) . . ?
C00R C00M H00M 119.0 . . ?
C00X C00M H00M 119.0 . . ?
C01S C00N C01P 116.4(5) . . ?
C01S C00N C00Z 119.7(5) . . ?
C01P C00N C00Z 123.8(5) . . ?
C01B C00O C016 118.5(5) . . ?
C01B C00O C00F 120.7(4) . . ?
C016 C00O C00F 120.7(5) . . ?
C01H C00P C00J 113.0(4) . . ?
C01H C00P H00N 109.0 . . ?
C00J C00P H00N 109.0 . . ?
C01H C00P H00O 109.0 . . ?
C00J C00P H00O 109.0 . . ?
H00N C00P H00O 107.8 . . ?
N005 C00Q C01E 108.2(4) . . ?
N005 C00Q C00J 109.3(4) . . ?
C01E C00Q C00J 111.0(5) . . ?
N005 C00Q H00Q 109.4 . . ?
C01E C00Q H00Q 109.4 . . ?
C00J C00Q H00Q 109.4 . . ?
C00M C00R C019 116.6(4) . . ?
C00M C00R C00A 120.9(4) . . ?
C019 C00R C00A 122.5(4) . . ?
C01R C00S C01Q 115.2(5) . . ?
C01R C00S C00I 121.6(5) . . ?
C01Q C00S C00I 123.2(5) . . ?
C014 C00T C01O 117.7(5) . . ?
C014 C00T C01C 122.2(4) . . ?
C01O C00T C01C 120.1(5) . . ?
C00G C00U C00K 110.9(4) . . ?
C00G C00U H00P 109.5 . . ?
C00K C00U H00P 109.5 . . ?
C00G C00U H00R 109.5 . . ?
C00K C00U H00R 109.5 . . ?
H00P C00U H00R 108.0 . . ?
C008 C00V C00G 110.2(4) . . ?
C008 C00V H00S 109.6 . . ?
C00G C00V H00S 109.6 . . ?
C008 C00V H00T 109.6 . . ?
C00G C00V H00T 109.6 . . ?
H00S C00V H00T 108.1 . . ?
C010 C00W C01A 111.0(4) . . ?
C010 C00W H00U 109.4 . . ?
C01A C00W H00U 109.4 . . ?
C010 C00W H00V 109.4 . . ?
C01A C00W H00V 109.4 . . ?
H00U C00W H00V 108.0 . . ?
C007 C00X C00M 120.4(5) . . ?
C007 C00X H00X 119.8 . . ?
C00M C00X H00X 119.8 . . ?
N005 C00Y C013 123.1(5) . . ?
N005 C00Y H00Y 118.4 . . ?
C013 C00Y H00Y 118.4 . . ?
N004 C00Z C00N 124.2(4) . . ?
N004 C00Z H00Z 117.9 . . ?
C00N C00Z H00Z 117.9 . . ?
C011 C010 C00W 111.0(4) . . ?
C011 C010 H01A 109.4 . . ?
C00W C010 H01A 109.4 . . ?
C011 C010 H01B 109.4 . . ?
C00W C010 H01B 109.4 . . ?
H01A C010 H01B 108.0 . . ?
C00C C011 C010 110.9(4) . . ?
C00C C011 H01C 109.5 . . ?
C010 C011 H01C 109.5 . . ?
C00C C011 H01D 109.5 . . ?
C010 C011 H01D 109.5 . . ?
H01C C011 H01D 108.0 . . ?
C00A C012 C017 121.7(5) . . ?
C00A C012 H012 119.2 . . ?
C017 C012 H012 119.2 . . ?
C01L C013 C01T 117.7(6) . . ?
C01L C013 C00Y 121.8(6) . . ?
C01T C013 C00Y 120.5(6) . . ?
C00T C014 C01D 121.0(5) . . ?
C00T C014 H014 119.5 . . ?
C01D C014 H014 119.5 . . ?
N006 C015 C01A 113.7(4) . . ?
N006 C015 C00C 107.9(4) . . ?
C01A C015 C00C 110.1(4) . . ?
N006 C015 H015 108.3 . . ?
C01A C015 H015 108.3 . . ?
C00C C015 H015 108.3 . . ?
C00O C016 C018 120.3(6) . . ?
C00O C016 H016 119.8 . . ?
C018 C016 H016 119.8 . . ?
C009 C017 C012 120.1(5) . . ?
C009 C017 H017 120.0 . . ?
C012 C017 H017 120.0 . . ?
C01G C018 C016 121.2(5) . . ?
C01G C018 H018 119.4 . . ?
C016 C018 H018 119.4 . . ?
C01J C019 C00R 121.9(5) . . ?
C01J C019 H019 119.0 . . ?
C00R C019 H019 119.0 . . ?
C015 C01A C00W 111.4(4) . . ?
C015 C01A H01E 109.4 . . ?
C00W C01A H01E 109.4 . . ?
C015 C01A H01F 109.4 . . ?
C00W C01A H01F 109.4 . . ?
H01E C01A H01F 108.0 . . ?
C00O C01B C01I 121.1(5) . . ?
C00O C01B H01G 119.5 . . ?
C01I C01B H01G 119.5 . . ?
N003 C01C C00T 123.9(5) . . ?
N003 C01C H01H 118.1 . . ?
C00T C01C H01H 118.1 . . ?
C014 C01D C00I 121.4(5) . . ?
C014 C01D H01I 119.3 . . ?
C00I C01D H01I 119.3 . . ?
C00Q C01E C01M 113.3(4) . . ?
C00Q C01E H01J 108.9 . . ?
C01M C01E H01J 108.9 . . ?
C00Q C01E H01K 108.9 . . ?
C01M C01E H01K 108.9 . . ?
H01J C01E H01K 107.7 . . ?
C01K C01F C01V 105.9(3) . . ?
C01K C01F C01G 122.1(4) . . ?
C01V C01F C01G 125.8(3) . . ?
C01K C01F C01W 119.8(6) . . ?
C01V C01F C01W 47.7(5) . . ?
C01G C01F C01W 114.1(6) . . ?
C01I C01G C018 118.1(5) . . ?
C01I C01G C01F 121.0(5) . . ?
C018 C01G C01F 120.9(5) . . ?
C01M C01H C00P 110.9(5) . . ?
C01M C01H H01L 109.5 . . ?
C00P C01H H01L 109.5 . . ?
C01M C01H H01M 109.5 . . ?
C00P C01H H01M 109.5 . . ?
H01L C01H H01M 108.0 . . ?
C01G C01I C01B 120.8(6) . . ?
C01G C01I H01N 119.6 . . ?
C01B C01I H01N 119.6 . . ?
C019 C01J C007 120.9(5) . . ?
C019 C01J H01O 119.6 . . ?
C007 C01J H01O 119.6 . . ?
C01F C01K C01L 122.3(6) . . ?
C01F C01K H01P 118.9 . . ?
C01L C01K H01P 118.9 . . ?
C013 C01L C01K 121.6(7) . . ?
C013 C01L H01Q 119.2 . . ?
C01K C01L H01Q 119.2 . . ?
C01H C01M C01E 111.0(5) . . ?
C01H C01M H01R 109.4 . . ?
C01E C01M H01R 109.4 . . ?
C01H C01M H01S 109.4 . . ?
C01E C01M H01S 109.4 . . ?
H01R C01M H01S 108.0 . . ?
C00I C01N C01O 121.3(5) . . ?
C00I C01N H01T 119.4 . . ?
C01O C01N H01T 119.4 . . ?
C00T C01O C01N 121.2(5) . . ?
C00T C01O H01U 119.4 . . ?
C01N C01O H01U 119.4 . . ?
C00N C01P C01Q 121.9(6) . . ?
C00N C01P H01V 119.1 . . ?
C01Q C01P H01V 119.1 . . ?
C00S C01Q C01P 122.4(6) . . ?
C00S C01Q H01W 118.8 . . ?
C01P C01Q H01W 118.8 . . ?
C00S C01R C01S 122.7(6) . . ?
C00S C01R H01X 118.7 . . ?
C01S C01R H01X 118.7 . . ?
C00N C01S C01R 121.3(6) . . ?
C00N C01S H01Y 119.4 . . ?
C01R C01S H01Y 119.4 . . ?
C013 C01T C01V 111.0(9) . . ?
C013 C01T C01W 123.3(8) . . ?
C01V C01T C01W 45.3(5) . . ?
C01W C01V C01F 72.3(7) . . ?
C01W C01V C01T 74.5(10) . . ?
C01F C01V C01T 116.8(5) . . ?
C01V C01W C01F 60.1(6) . . ?
C01V C01W C01T 60.2(9) . . ?
C01F C01W C01T 100.8(9) . . ?

_refine_diff_density_max         0.524
_refine_diff_density_min         -0.626
_refine_diff_density_rms         0.069

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_MX@1
_database_code_depnum_ccdc_archive 'CCDC 2089878'
loop_
_audit_author_name
_audit_author_address
'SANTANU CHAND'
;KAUST
India
;
_audit_update_record             
;
2021-06-14 deposited with the CCDC.	2021-08-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C264 H270 N24'
_chemical_formula_weight         3779.02

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_H-M_alt        'P 1'
_space_group_name_Hall           'P 1'

_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'

_cell_length_a                   15.711(2)
_cell_length_b                   19.883(3)
_cell_length_c                   20.217(3)
_cell_angle_alpha                80.770(5)
_cell_angle_beta                 68.896(4)
_cell_angle_gamma                70.524(4)
_cell_volume                     5548.9(13)
_cell_formula_units_Z            1
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    44399
_cell_measurement_theta_min      2.062
_cell_measurement_theta_max      26.390

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.131
_exptl_crystal_F_000             2022
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.05
_exptl_absorpt_coefficient_mu    0.066
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.965
_exptl_absorpt_correction_T_max  0.989
_exptl_absorpt_process_details   'SADABS 2.10 (Bruker 2003)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker SMART APEX'
_diffrn_measurement_method       /w-scans
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            439896
_diffrn_reflns_av_unetI/netI     0.0291
_diffrn_reflns_av_R_equivalents  0.0639
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.062
_diffrn_reflns_theta_max         26.390
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_point_group_measured_fraction_full 0.979
_reflns_number_total             44399
_reflns_number_gt                40364
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.962
_reflns_Friedel_fraction_max     0.958
_reflns_Friedel_fraction_full    0.963

_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       'SMART 5.628 (Bruker, 2003)'
_computing_cell_refinement       'SAINT 6.45 ( Bruker, 2003)'
_computing_data_reduction        'SAINT 6.45 ( Bruker, 2003)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Diamond 2.1e'
_computing_publication_material  ?
_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)+(0.1744P)²+3.0014P] 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_abs_structure_details 
;
 Flack x determined using 18152 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.9(3)
_chemical_absolute_configuration ab
_refine_ls_number_reflns         44399
_refine_ls_number_parameters     2599
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0856
_refine_ls_R_factor_gt           0.0767
_refine_ls_wR_factor_ref         0.2394
_refine_ls_wR_factor_gt          0.2254
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_restrained_S_all      1.052
_refine_ls_shift/su_max          0.010
_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
N001 N -0.4612(3) -0.1594(2) -0.7901(2) 0.0264(8) Uani 1 1 d . . . . .
N002 N -0.9382(3) -0.1225(2) -0.2765(2) 0.0287(8) Uani 1 1 d . . . . .
N003 N -0.1760(3) -0.7033(2) -0.8638(2) 0.0284(8) Uani 1 1 d . . . . .
N004 N 0.2668(3) -0.2045(2) -1.1353(2) 0.0295(8) Uani 1 1 d . . . . .
N005 N -0.7759(3) -0.8017(2) -0.5808(2) 0.0331(9) Uani 1 1 d . . . . .
N006 N -0.3262(3) -0.2857(2) -0.8558(2) 0.0279(8) Uani 1 1 d . . . . .
N007 N -0.1889(3) -0.1214(2) -0.6750(2) 0.0268(8) Uani 1 1 d . . . . .
N008 N -1.2273(3) -0.1294(2) -0.3947(2) 0.0294(8) Uani 1 1 d . . . . .
N009 N -1.7443(3) -0.8473(2) 0.1618(2) 0.0305(8) Uani 1 1 d . . . . .
N00A N -0.0557(3) -0.8327(2) -0.9344(2) 0.0287(8) Uani 1 1 d . . . . .
N00B N -1.6426(3) -0.2108(2) 0.0362(2) 0.0281(8) Uani 1 1 d . . . . .
N00C N -1.8522(3) -0.7187(2) 0.2371(2) 0.0263(8) Uani 1 1 d . . . . .
N00D N -0.5938(3) -0.7890(2) -0.6777(2) 0.0316(9) Uani 1 1 d . . . . .
N00E N -1.0044(3) -0.2440(2) -0.2096(2) 0.0340(9) Uani 1 1 d . . . . .
N00F N -0.2786(3) -0.7710(2) -0.5724(3) 0.0381(10) Uani 1 1 d . . . . .
N00G N 0.7129(3) -0.8772(2) -1.3283(2) 0.0300(8) Uani 1 1 d . . . . .
N00H N 0.7876(3) -0.7601(2) -1.3505(2) 0.0324(9) Uani 1 1 d . . . . .
N00I N -0.0634(3) -0.2481(2) -0.7458(2) 0.0311(8) Uani 1 1 d . . . . .
N00J N 0.0974(3) -0.2024(2) -1.0119(2) 0.0278(8) Uani 1 1 d . . . . .
N00K N -1.4400(3) -0.2222(2) -0.0494(2) 0.0336(9) Uani 1 1 d . . . . .
N00L N -0.9897(3) -0.8604(2) -0.2472(2) 0.0309(8) Uani 1 1 d . . . . .
N00M N -0.4626(3) -0.7734(2) -0.4628(2) 0.0369(9) Uani 1 1 d . . . . .
N00N N -1.2786(3) -0.2573(2) -0.3365(3) 0.0357(9) Uani 1 1 d . . . . .
C00O C 0.3379(3) -0.2506(3) -1.1234(3) 0.0304(9) Uani 1 1 d . . . . .
H00O H 0.355008 -0.243848 -1.084918 0.036 Uiso 1 1 calc R U . . .
C00P C -0.0205(3) -0.3978(2) -1.0098(2) 0.0271(9) Uani 1 1 d . . . . .
H00P H -0.040497 -0.421385 -1.036265 0.033 Uiso 1 1 calc R U . . .
C00Q C -0.5444(3) -0.1310(2) -0.7937(2) 0.0258(9) Uani 1 1 d . . . . .
H00Q H -0.550991 -0.106698 -0.836873 0.031 Uiso 1 1 calc R U . . .
C00R C -0.4987(3) -0.1592(3) -0.5743(3) 0.0310(10) Uani 1 1 d . . . . .
H00R H -0.547615 -0.171248 -0.582552 0.037 Uiso 1 1 calc R U . . .
C00S C 0.5714(3) -0.8819(2) -1.2285(2) 0.0268(9) Uani 1 1 d . . . . .
N00T N -0.8956(3) -0.7509(2) -0.2945(2) 0.0356(9) Uani 1 1 d . . . . .
C00U C -0.0184(3) -0.4254(2) -0.9420(2) 0.0241(8) Uani 1 1 d . . . . .
C00V C -1.7868(4) -0.5966(3) 0.1799(3) 0.0303(10) Uani 1 1 d . . . . .
H00V H -1.792160 -0.622718 0.146927 0.036 Uiso 1 1 calc R U . . .
C00W C -0.4160(3) -0.1578(3) -0.6303(2) 0.0300(9) Uani 1 1 d . . . . .
H00W H -0.409282 -0.168187 -0.676539 0.036 Uiso 1 1 calc R U . . .
C00X C 0.3737(3) -0.8523(2) -1.1541(2) 0.0243(8) Uani 1 1 d . . . . .
C00Y C -0.0464(3) -0.4907(2) -0.9136(3) 0.0268(9) Uani 1 1 d . . . . .
C00Z C -1.6046(3) -0.1496(2) 0.0090(2) 0.0257(9) Uani 1 1 d . . . . .
H00Z H -1.609875 -0.136043 -0.039457 0.031 Uiso 1 1 calc R U . . .
C010 C -0.5897(3) -0.7454(2) -0.7309(3) 0.0289(9) Uani 1 1 d . . . . .
H010 H -0.609640 -0.753096 -0.767485 0.035 Uiso 1 1 calc R U . . .
C011 C 0.2375(3) -0.8519(2) -1.0400(2) 0.0265(9) Uani 1 1 d . . . . .
H011 H 0.283172 -0.870346 -1.016095 0.032 Uiso 1 1 calc R U . . .
C012 C -0.6316(3) -0.1336(2) -0.7343(2) 0.0257(9) Uani 1 1 d . . . . .
C013 C -0.8401(4) -0.9501(3) -0.3075(3) 0.0366(11) Uani 1 1 d . . . . .
H01I H -0.856339 -0.987354 -0.270751 0.044 Uiso 1 1 calc R U . . .
H01J H -0.866802 -0.950292 -0.344991 0.044 Uiso 1 1 calc R U . . .
C014 C -1.5438(4) -0.8704(3) 0.0812(3) 0.0317(10) Uani 1 1 d . . . . .
H014 H -1.557945 -0.903205 0.120169 0.038 Uiso 1 1 calc R U . . .
C015 C -0.3896(3) -0.3796(2) -0.7868(3) 0.0288(9) Uani 1 1 d . . . . .
C016 C 0.0059(3) -0.3373(2) -1.0390(2) 0.0255(8) Uani 1 1 d . . . . .
H016 H 0.002070 -0.319035 -1.084606 0.031 Uiso 1 1 calc R U . . .
C017 C -1.3683(4) -0.2659(3) -0.0355(3) 0.0309(10) Uani 1 1 d . . . . .
H017 H -1.357935 -0.261119 0.006765 0.037 Uiso 1 1 calc R U . . .
C018 C -1.1295(3) -0.8550(2) -0.1418(2) 0.0280(9) Uani 1 1 d . . . . .
C019 C -1.8022(3) -0.6217(2) 0.2505(3) 0.0276(9) Uani 1 1 d . . . . .
C01A C -1.7195(3) -0.8066(3) 0.1088(3) 0.0294(9) Uani 1 1 d . . . . .
H01N H -1.767673 -0.769122 0.095685 0.035 Uiso 1 1 calc R U . . .
C01B C 0.6756(3) -0.8941(2) -1.2645(2) 0.0269(9) Uani 1 1 d . . . . .
H01C H 0.716720 -0.916114 -1.237301 0.032 Uiso 1 1 calc R U . . .
C01C C -0.1140(3) -0.6883(3) -0.8471(3) 0.0291(9) Uani 1 1 d . . . . .
H01D H -0.081086 -0.722066 -0.818826 0.035 Uiso 1 1 calc R U . . .
C01D C -0.1401(3) -0.5678(3) -0.9091(3) 0.0300(9) Uani 1 1 d . . . . .
H01G H -0.189125 -0.575651 -0.921080 0.036 Uiso 1 1 calc R U . . .
C01E C -0.8551(3) -0.1412(2) -0.2709(2) 0.0266(9) Uani 1 1 d . . . . .
H01E H -0.849053 -0.155042 -0.225196 0.032 Uiso 1 1 calc R U . . .
C01F C -0.2973(3) -0.2233(2) -0.8554(2) 0.0246(8) Uani 1 1 d . . . . .
H01F H -0.279419 -0.226994 -0.811945 0.030 Uiso 1 1 calc R U . . .
C01G C 0.0408(3) -0.3289(2) -0.9347(3) 0.0271(9) Uani 1 1 d . . . . .
H01H H 0.061658 -0.305471 -0.908849 0.033 Uiso 1 1 calc R U . . .
C01H C -1.4497(3) -0.8775(3) 0.0394(3) 0.0305(10) Uani 1 1 d . . . . .
H01O H -1.400111 -0.915365 0.050277 0.037 Uiso 1 1 calc R U . . .
C01I C -1.7686(4) -0.5195(3) 0.2748(3) 0.0318(10) Uani 1 1 d . . . . .
H01P H -1.761723 -0.493887 0.307475 0.038 Uiso 1 1 calc R U . . .
C01J C -1.7547(3) -0.4935(2) 0.2045(3) 0.0293(9) Uani 1 1 d . . . . .
C01K C -0.4730(4) -0.4594(3) -0.7090(3) 0.0341(10) Uani 1 1 d . . . . .
H01K H -0.508822 -0.472322 -0.662536 0.041 Uiso 1 1 calc R U . . .
C01L C -0.5074(4) -0.6022(3) -0.6911(3) 0.0346(10) Uani 1 1 d . . . . .
H01L H -0.497958 -0.587943 -0.652260 0.041 Uiso 1 1 calc R U . . .
C01M C -0.3806(3) -0.1551(2) -0.8535(2) 0.0231(8) Uani 1 1 d . . . . .
H01M H -0.399755 -0.152107 -0.896311 0.028 Uiso 1 1 calc R U . . .
C01N C -1.4997(3) -0.1658(2) 0.0010(2) 0.0254(9) Uani 1 1 d . . . . .
H01Q H -1.490490 -0.181086 0.048113 0.030 Uiso 1 1 calc R U . . .
C01O C -1.2964(3) -0.8156(3) -0.1333(3) 0.0311(10) Uani 1 1 d . . . . .
H01S H -1.343752 -0.794353 -0.155483 0.037 Uiso 1 1 calc R U . . .
C01P C -1.8475(3) -0.8309(2) 0.2010(3) 0.0267(9) Uani 1 1 d . . . . .
H01W H -1.884076 -0.802515 0.169082 0.032 Uiso 1 1 calc R U . . .
C01Q C -1.7634(4) -0.5329(3) 0.1579(3) 0.0319(10) Uani 1 1 d . . . . .
H01X H -1.753174 -0.516076 0.109830 0.038 Uiso 1 1 calc R U . . .
C01R C 0.1991(3) -0.8059(2) -1.1456(2) 0.0268(9) Uani 1 1 d . . . . .
H01R H 0.217955 -0.793254 -1.194965 0.032 Uiso 1 1 calc R U . . .
C01S C -1.0266(3) -0.8665(2) -0.1803(2) 0.0270(9) Uani 1 1 d . . . . .
H01Y H -0.984915 -0.879341 -0.153037 0.032 Uiso 1 1 calc R U . . .
C01T C 0.1419(3) -0.8416(2) -1.0018(2) 0.0277(9) Uani 1 1 d . . . . .
H01T H 0.122854 -0.853551 -0.952280 0.033 Uiso 1 1 calc R U . . .
C01U C 0.0646(3) -0.2378(2) -1.0373(3) 0.0262(9) Uani 1 1 d . . . . .
H01U H 0.056313 -0.221834 -1.082114 0.031 Uiso 1 1 calc R U . . .
C01V C -0.2950(4) -0.7211(3) -0.6178(3) 0.0323(10) Uani 1 1 d . . . . .
H01V H -0.337075 -0.721366 -0.641680 0.039 Uiso 1 1 calc R U . . .
C01W C -1.1628(4) -0.5399(4) -0.2362(3) 0.0468(14) Uani 1 1 d . . . . .
H01Z H -1.227641 -0.518082 -0.233508 0.056 Uiso 1 1 calc R U . . .
C01X C -0.2517(4) -0.6629(3) -0.6350(3) 0.0321(10) Uani 1 1 d . . . . .
C01Y C -0.1807(4) -0.1539(3) -0.9223(3) 0.0373(11) Uani 1 1 d . . . . .
H01A H -0.158021 -0.157424 -0.881719 0.045 Uiso 1 1 calc R U . . .
H01B H -0.127115 -0.151836 -0.966585 0.045 Uiso 1 1 calc R U . . .
C01Z C -1.6470(4) -0.3434(3) 0.1826(3) 0.0370(11) Uani 1 1 d . . . . .
H01 H -1.611024 -0.329010 0.203632 0.044 Uiso 1 1 calc R U . . .
C020 C -0.1182(3) -0.5046(3) -0.9304(3) 0.0306(10) Uani 1 1 d . . . . .
H020 H -0.152322 -0.469552 -0.957145 0.037 Uiso 1 1 calc R U . . .
C021 C 0.3969(4) -0.3151(3) -1.1658(3) 0.0320(10) Uani 1 1 d . . . . .
C022 C -0.3435(3) -0.1413(2) -0.6194(2) 0.0267(9) Uani 1 1 d . . . . .
C023 C 0.5958(4) -0.5122(3) -1.3474(3) 0.0425(12) Uani 1 1 d . . . . .
H023 H 0.569314 -0.471974 -1.373978 0.051 Uiso 1 1 calc R U . . .
C024 C -0.3539(3) -0.1263(3) -0.5507(3) 0.0304(10) Uani 1 1 d . . . . .
H024 H -0.304072 -0.115810 -0.542327 0.036 Uiso 1 1 calc R U . . .
C025 C -0.2820(4) -0.8838(3) -0.8279(3) 0.0353(11) Uani 1 1 d . . . . .
H02J H -0.289925 -0.930843 -0.807180 0.042 Uiso 1 1 calc R U . . .
H02K H -0.320620 -0.865527 -0.859952 0.042 Uiso 1 1 calc R U . . .
C026 C -0.5962(3) -0.1674(3) -0.3781(2) 0.0266(9) Uani 1 1 d . . . . .
H026 H -0.536332 -0.184621 -0.370200 0.032 Uiso 1 1 calc R U . . .
C027 C -0.2108(3) -0.2204(3) -0.9207(3) 0.0331(10) Uani 1 1 d . . . . .
H02A H -0.226583 -0.219446 -0.964129 0.040 Uiso 1 1 calc R U . . .
H02B H -0.156732 -0.263798 -0.920415 0.040 Uiso 1 1 calc R U . . .
C028 C -1.7265(3) -0.3240(3) 0.0961(3) 0.0305(10) Uani 1 1 d . . . . .
H028 H -1.745362 -0.296359 0.058034 0.037 Uiso 1 1 calc R U . . .
C029 C -0.1585(3) -0.8205(2) -0.8985(2) 0.0265(9) Uani 1 1 d . . . . .
H029 H -0.193589 -0.797086 -0.932740 0.032 Uiso 1 1 calc R U . . .
C02A C -0.3565(3) -0.3166(2) -0.7956(3) 0.0280(9) Uani 1 1 d . . . . .
H02C H -0.357793 -0.298156 -0.754609 0.034 Uiso 1 1 calc R U . . .
C02B C -0.6807(3) -0.1662(3) -0.3215(2) 0.0283(9) Uani 1 1 d . . . . .
H02D H -0.677567 -0.182254 -0.275367 0.034 Uiso 1 1 calc R U . . .
C02C C -0.6900(3) -0.1184(3) -0.4562(3) 0.0311(10) Uani 1 1 d . . . . .
H02E H -0.693538 -0.102207 -0.502248 0.037 Uiso 1 1 calc R U . . .
C02D C -0.0289(3) -0.8052(2) -0.9955(3) 0.0265(9) Uani 1 1 d . . . . .
H02L H -0.075520 -0.778167 -1.016880 0.032 Uiso 1 1 calc R U . . .
C02E C 0.0131(3) -0.3895(3) -0.9051(3) 0.0295(9) Uani 1 1 d . . . . .
H02M H 0.015385 -0.407052 -0.859065 0.035 Uiso 1 1 calc R U . . .
C02F C -0.0766(4) -0.0547(3) -0.7433(2) 0.0301(10) Uani 1 1 d . . . . .
H02F H -0.058406 -0.056648 -0.700776 0.036 Uiso 1 1 calc R U . . .
H02G H -0.129880 -0.010401 -0.742581 0.036 Uiso 1 1 calc R U . . .
C02G C -0.2578(3) -0.1368(3) -0.6801(2) 0.0273(9) Uani 1 1 d . . . . .
H02H H -0.254487 -0.146017 -0.725789 0.033 Uiso 1 1 calc R U . . .
C02H C -0.1773(4) -0.8928(3) -0.8703(3) 0.0319(10) Uani 1 1 d . . . . .
H02N H -0.157665 -0.923015 -0.910816 0.038 Uiso 1 1 calc R U . . .
H02O H -0.137919 -0.917510 -0.839811 0.038 Uiso 1 1 calc R U . . .
C02I C -0.6296(3) -0.1867(3) -0.6798(3) 0.0302(9) Uani 1 1 d . . . . .
H02I H -0.571099 -0.222026 -0.680529 0.036 Uiso 1 1 calc R U . . .
C02J C -1.6178(3) -0.8151(3) 0.0661(3) 0.0290(9) Uani 1 1 d . . . . .
C02K C 0.0380(3) -0.3025(2) -1.0026(3) 0.0263(9) Uani 1 1 d . . . . .
C02L C 0.2689(3) -0.8360(2) -1.1133(2) 0.0239(8) Uani 1 1 d . . . . .
C02M C -0.6002(3) -0.1431(2) -0.4460(2) 0.0267(9) Uani 1 1 d . . . . .
C02N C -1.8261(3) -0.6892(2) 0.2745(2) 0.0262(9) Uani 1 1 d . . . . .
H02T H -1.821885 -0.711160 0.319047 0.031 Uiso 1 1 calc R U . . .
C02O C -0.0914(3) -0.6204(2) -0.8702(3) 0.0274(9) Uani 1 1 d . . . . .
C02P C -1.2528(3) -0.8682(3) -0.0308(3) 0.0309(9) Uani 1 1 d . . . . .
H02U H -1.269824 -0.883441 0.017897 0.037 Uiso 1 1 calc R U . . .
C02Q C -0.4881(3) -0.5640(3) -0.7561(3) 0.0295(9) Uani 1 1 d . . . . .
C02R C 0.1033(3) -0.7940(2) -1.1076(3) 0.0277(9) Uani 1 1 d . . . . .
H02R H 0.057195 -0.772166 -1.130817 0.033 Uiso 1 1 calc R U . . .
C02S C -0.7729(5) -0.7601(3) -0.5417(3) 0.0475(14) Uani 1 1 d . . . . .
H02S H -0.717796 -0.771131 -0.527906 0.057 Uiso 1 1 calc R U . . .
C02T C -0.2990(4) -0.7609(3) -0.7976(3) 0.0342(10) Uani 1 1 d . . . . .
H02P H -0.321164 -0.728832 -0.758095 0.041 Uiso 1 1 calc R U . . .
H02Q H -0.335184 -0.737743 -0.830563 0.041 Uiso 1 1 calc R U . . .
C02U C -1.2000(3) -0.8238(3) -0.1734(3) 0.0298(9) Uani 1 1 d . . . . .
H02V H -1.182842 -0.808023 -0.221969 0.036 Uiso 1 1 calc R U . . .
C02V C -1.7537(4) -0.3849(3) 0.1231(3) 0.0312(10) Uani 1 1 d . . . . .
H02X H -1.790760 -0.398666 0.102588 0.037 Uiso 1 1 calc R U . . .
C02W C -0.1922(3) -0.7723(2) -0.8367(2) 0.0257(9) Uani 1 1 d . . . . .
H02W H -0.155657 -0.795203 -0.803269 0.031 Uiso 1 1 calc R U . . .
C02X C -0.8894(3) -0.1403(3) -0.5645(3) 0.0287(9) Uani 1 1 d . . . . .
C02Y C -0.5382(4) -0.6439(3) -0.8027(3) 0.0334(10) Uani 1 1 d . . . . .
H02Y H -0.550206 -0.657066 -0.840907 0.040 Uiso 1 1 calc R U . . .
C02Z C -0.4410(4) -0.4009(3) -0.7190(3) 0.0344(10) Uani 1 1 d . . . . .
H02Z H -0.454082 -0.374552 -0.679437 0.041 Uiso 1 1 calc R U . . .
C030 C 0.8152(3) -0.8891(3) -1.3527(3) 0.0280(9) Uani 1 1 d . . . . .
H030 H 0.836807 -0.897823 -1.310386 0.034 Uiso 1 1 calc R U . . .
C031 C -0.0214(4) -0.6062(3) -0.8514(3) 0.0328(10) Uani 1 1 d . . . . .
H031 H 0.011561 -0.640810 -0.823752 0.039 Uiso 1 1 calc R U . . .
C032 C 0.5147(4) -0.4402(3) -1.2380(3) 0.0334(10) Uani 1 1 d . . . . .
C033 C -1.7285(3) -0.4268(2) 0.1795(3) 0.0297(10) Uani 1 1 d . . . . .
C034 C -0.3515(4) -0.0890(2) -0.8543(3) 0.0297(9) Uani 1 1 d . . . . .
H03A H -0.337444 -0.089617 -0.810193 0.036 Uiso 1 1 calc R U . . .
H03B H -0.405233 -0.045671 -0.855575 0.036 Uiso 1 1 calc R U . . .
C035 C -0.9690(4) -0.7068(3) -0.3057(3) 0.0390(11) Uani 1 1 d . . . . .
H035 H -0.994002 -0.719136 -0.336832 0.047 Uiso 1 1 calc R U . . .
C036 C -0.4006(4) -0.4800(3) -0.8333(3) 0.0314(10) Uani 1 1 d . . . . .
H036 H -0.384761 -0.507679 -0.872602 0.038 Uiso 1 1 calc R U . . .
C037 C -0.7226(4) -0.9298(3) -0.6005(3) 0.0342(11) Uani 1 1 d . . . . .
H03C H -0.761832 -0.939394 -0.551369 0.041 Uiso 1 1 calc R U . . .
H03D H -0.762401 -0.920304 -0.631309 0.041 Uiso 1 1 calc R U . . .
C038 C -1.7925(4) -0.5830(3) 0.2975(3) 0.0307(10) Uani 1 1 d . . . . .
H038 H -1.802314 -0.599991 0.345504 0.037 Uiso 1 1 calc R U . . .
C039 C -0.7681(3) -0.1422(2) -0.3319(2) 0.0258(9) Uani 1 1 d . . . . .
C03A C -0.9444(5) -0.6844(3) -0.5131(3) 0.0457(13) Uani 1 1 d . . . . .
H03E H -0.958954 -0.720329 -0.529019 0.055 Uiso 1 1 calc R U . . .
C03B C 0.4077(4) -0.8339(4) -1.2257(3) 0.0431(13) Uani 1 1 d . . . . .
H03N H 0.363337 -0.810403 -1.250059 0.052 Uiso 1 1 calc R U . . .
C03C C -0.2411(4) -0.8968(3) -0.5878(3) 0.0380(11) Uani 1 1 d . . . . .
H03J H -0.194852 -0.905869 -0.562239 0.046 Uiso 1 1 calc R U . . .
H03K H -0.206943 -0.891026 -0.639081 0.046 Uiso 1 1 calc R U . . .
C03D C -1.1573(4) -0.8762(3) -0.0701(3) 0.0304(9) Uani 1 1 d . . . . .
H03V H -1.110134 -0.896534 -0.047717 0.037 Uiso 1 1 calc R U . . .
C03F C -0.5551(3) -0.6828(2) -0.7386(3) 0.0294(9) Uani 1 1 d . . . . .
C03G C -0.3783(4) -0.8366(3) -0.4834(3) 0.0342(10) Uani 1 1 d . . . . .
H03L H -0.336780 -0.841935 -0.454121 0.041 Uiso 1 1 calc R U . . .
C03H C 0.8684(4) -0.9539(3) -1.3984(3) 0.0368(11) Uani 1 1 d . . . . .
H03P H 0.852618 -0.996545 -1.370843 0.044 Uiso 1 1 calc R U . . .
H03Q H 0.847391 -0.946137 -1.440444 0.044 Uiso 1 1 calc R U . . .
C03I C -0.2666(4) -0.6128(3) -0.6898(3) 0.0329(10) Uani 1 1 d . . . . .
H03M H -0.304952 -0.616818 -0.715197 0.040 Uiso 1 1 calc R U . . .
C03J C -1.3000(4) -0.3240(3) -0.0827(3) 0.0326(10) Uani 1 1 d . . . . .
C03K C -1.4258(3) -0.8303(3) -0.0184(3) 0.0283(9) Uani 1 1 d . . . . .
C03L C 0.4352(4) -0.3964(3) -1.2564(3) 0.0354(11) Uani 1 1 d . . . . .
H03R H 0.421378 -0.408801 -1.294032 0.042 Uiso 1 1 calc R U . . .
C03M C -0.7323(4) -0.9674(3) -0.3394(3) 0.0437(13) Uani 1 1 d . . . . .
H03W H -0.705569 -1.014156 -0.361689 0.052 Uiso 1 1 calc R U . . .
H03Y H -0.705057 -0.971211 -0.301307 0.052 Uiso 1 1 calc R U . . .
C03N C 0.6719(4) -0.6312(3) -1.2708(3) 0.0344(10) Uani 1 1 d . . . . .
H03S H 0.697352 -0.671757 -1.244126 0.041 Uiso 1 1 calc R U . . .
C03O C -0.8025(3) -0.0858(3) -0.6786(3) 0.0337(10) Uani 1 1 d . . . . .
H03O H -0.861240 -0.051050 -0.678238 0.040 Uiso 1 1 calc R U . . .
C03P C -0.0001(4) -0.5427(3) -0.8724(3) 0.0331(10) Uani 1 1 d . . . . .
H03T H 0.047019 -0.534084 -0.858684 0.040 Uiso 1 1 calc R U . . .
C03Q C -0.8856(3) -0.8770(3) -0.2743(3) 0.0299(10) Uani 1 1 d . . . . .
H03 H -0.862303 -0.878361 -0.233960 0.036 Uiso 1 1 calc R U . . .
C03R C -0.8006(3) -0.1382(3) -0.6236(2) 0.0276(9) Uani 1 1 d . . . . .
C03S C -1.6757(4) -0.4048(3) 0.2097(3) 0.0357(11) Uani 1 1 d . . . . .
H3AA H -1.658940 -0.431646 0.248894 0.043 Uiso 1 1 calc R U . . .
C03T C -1.3777(4) -0.0572(3) -0.3146(3) 0.0370(11) Uani 1 1 d . . . . .
H03F H -1.345844 -0.021482 -0.315549 0.044 Uiso 1 1 calc R U . . .
H03G H -1.405445 -0.043904 -0.353409 0.044 Uiso 1 1 calc R U . . .
C03U C -0.4369(3) -0.1269(3) -0.4958(3) 0.0313(10) Uani 1 1 d . . . . .
H03U H -0.443803 -0.116060 -0.449692 0.038 Uiso 1 1 calc R U . . .
C03V C -0.7878(4) -0.4885(3) -0.3077(3) 0.0382(11) Uani 1 1 d . . . . .
C03W C -1.6334(3) -0.2424(3) 0.0939(3) 0.0308(10) Uani 1 1 d . . . . .
H4AA H -1.601626 -0.226588 0.117507 0.037 Uiso 1 1 calc R U . . .
C03X C 0.7457(4) -0.7035(3) -1.3798(3) 0.0367(11) Uani 1 1 d . . . . .
H03X H 0.749868 -0.704637 -1.427698 0.044 Uiso 1 1 calc R U . . .
C03Y C -0.6364(4) -0.9949(3) -0.6253(3) 0.0368(11) Uani 1 1 d . . . . .
H03H H -0.600137 -1.007220 -0.591605 0.044 Uiso 1 1 calc R U . . .
H03I H -0.658422 -1.035971 -0.625601 0.044 Uiso 1 1 calc R U . . .
C03Z C 0.4776(4) -0.3588(3) -1.1487(3) 0.0458(13) Uani 1 1 d . . . . .
H03Z H 0.493602 -0.345357 -1.112759 0.055 Uiso 1 1 calc R U . . .
C040 C 0.2194(3) -0.1445(2) -1.0876(3) 0.0278(9) Uani 1 1 d . . . . .
H040 H 0.249071 -0.153174 -1.049637 0.033 Uiso 1 1 calc R U . . .
C041 C -1.3242(3) -0.8378(2) -0.0622(2) 0.0275(9) Uani 1 1 d . . . . .
C042 C -1.1781(4) -0.4414(3) -0.1649(3) 0.0366(11) Uani 1 1 d . . . . .
C043 C 0.5770(4) -0.5073(3) -1.2749(3) 0.0349(10) Uani 1 1 d . . . . .
C044 C -0.5401(4) -0.6609(3) -0.6824(3) 0.0326(10) Uani 1 1 d . . . . .
H044 H -0.552447 -0.686484 -0.637733 0.039 Uiso 1 1 calc R U . . .
C045 C -1.3125(4) -0.3346(3) -0.1444(3) 0.0447(13) Uani 1 1 d . . . . .
H045 H -1.363022 -0.301529 -0.158780 0.054 Uiso 1 1 calc R U . . .
C046 C -0.1097(3) -0.1193(2) -0.7408(2) 0.0249(9) Uani 1 1 d . . . . .
H046 H -0.132360 -0.114896 -0.781993 0.030 Uiso 1 1 calc R U . . .
C047 C -1.4669(4) -0.0990(3) -0.0292(3) 0.0383(11) Uani 1 1 d . . . . .
H04H H -1.399891 -0.109278 -0.031286 0.046 Uiso 1 1 calc R U . . .
H04I H -1.468981 -0.087679 -0.078194 0.046 Uiso 1 1 calc R U . . .
C048 C -0.8572(3) -0.8186(3) -0.3293(3) 0.0301(9) Uani 1 1 d . . . . .
H048 H -0.885294 -0.814157 -0.367631 0.036 Uiso 1 1 calc R U . . .
C049 C -1.5290(5) -0.0346(3) 0.0154(3) 0.0401(12) Uani 1 1 d . . . . .
H04K H -1.520138 -0.043410 0.062390 0.048 Uiso 1 1 calc R U . . .
H04O H -1.508070 0.007625 -0.008001 0.048 Uiso 1 1 calc R U . . .
C04A C -0.7189(4) -0.0843(3) -0.7337(3) 0.0341(10) Uani 1 1 d . . . . .
H04A H -0.721319 -0.049260 -0.771397 0.041 Uiso 1 1 calc R U . . .
C04B C -0.8860(4) -0.1665(3) -0.4972(3) 0.0354(11) Uani 1 1 d . . . . .
H04B H -0.826473 -0.183808 -0.488867 0.042 Uiso 1 1 calc R U . . .
C04C C -0.8516(5) -0.6947(3) -0.5166(3) 0.0475(14) Uani 1 1 d . . . . .
C04D C -0.7727(3) -0.1174(3) -0.4001(3) 0.0293(9) Uani 1 1 d . . . . .
H04D H -0.832829 -0.100023 -0.407583 0.035 Uiso 1 1 calc R U . . .
C04E C -0.9952(4) -0.2824(3) -0.2574(3) 0.0334(10) Uani 1 1 d . . . . .
H04E H -1.035185 -0.263708 -0.285947 0.040 Uiso 1 1 calc R U . . .
C04F C 0.5386(4) -0.9009(3) -1.1575(3) 0.0402(12) Uani 1 1 d . . . . .
H04G H 0.583272 -0.924292 -1.133372 0.048 Uiso 1 1 calc R U . . .
C04G C -0.5112(3) -0.1431(2) -0.5060(2) 0.0265(9) Uani 1 1 d . . . . .
C04H C -1.9788(4) -0.8865(3) 0.2714(3) 0.0392(12) Uani 1 1 d . . . . .
H04P H -1.992635 -0.932453 0.288297 0.047 Uiso 1 1 calc R U . . .
H04R H -2.019515 -0.859884 0.242318 0.047 Uiso 1 1 calc R U . . .
C04I C -1.6710(3) -0.3033(3) 0.1252(3) 0.0308(10) Uani 1 1 d . . . . .
C04J C -1.0175(3) -0.1186(3) -0.2096(2) 0.0266(9) Uani 1 1 d . . . . .
H04J H -0.991651 -0.130325 -0.169261 0.032 Uiso 1 1 calc R U . . .
C04K C -1.0584(3) -0.1432(3) -0.4527(3) 0.0314(10) Uani 1 1 d . . . . .
C04L C -0.6276(3) -0.8495(2) -0.6781(3) 0.0275(9) Uani 1 1 d . . . . .
H04L H -0.665354 -0.837743 -0.711334 0.033 Uiso 1 1 calc R U . . .
C04M C -1.1448(4) -0.1444(3) -0.3917(3) 0.0330(10) Uani 1 1 d . . . . .
H04M H -1.137286 -0.157643 -0.346373 0.040 Uiso 1 1 calc R U . . .
C04N C -0.0313(4) -0.3058(3) -0.7148(3) 0.0360(11) Uani 1 1 d . . . . .
H04N H 0.016892 -0.309203 -0.695406 0.043 Uiso 1 1 calc R U . . .
C04O C -1.0171(4) -0.6375(3) -0.2729(3) 0.0412(12) Uani 1 1 d . . . . .
C04P C 0.0899(4) -0.1223(3) -0.8152(3) 0.0410(12) Uani 1 1 d . . . . .
H04C H 0.143188 -0.120989 -0.859893 0.049 Uiso 1 1 calc R U . . .
H04F H 0.114086 -0.127104 -0.775166 0.049 Uiso 1 1 calc R U . . .
C04Q C -0.7126(4) -0.1876(3) -0.6252(3) 0.0321(10) Uani 1 1 d . . . . .
H04Q H -0.709922 -0.222733 -0.587597 0.039 Uiso 1 1 calc R U . . .
C04R C -0.0650(4) -0.3686(3) -0.7070(3) 0.0359(11) Uani 1 1 d . . . . .
C04S C 0.0733(3) -0.8136(2) -1.0355(2) 0.0250(9) Uani 1 1 d . . . . .
C04T C -1.5953(4) -0.7678(3) 0.0088(3) 0.0363(11) Uani 1 1 d . . . . .
H04T H -1.645176 -0.729999 -0.001882 0.044 Uiso 1 1 calc R U . . .
C04U C -0.3705(4) -0.4200(3) -0.8440(3) 0.0331(10) Uani 1 1 d . . . . .
H04U H -0.336596 -0.406024 -0.890637 0.040 Uiso 1 1 calc R U . . .
C04V C -0.2262(4) -0.5575(3) -0.7076(3) 0.0341(10) Uani 1 1 d . . . . .
H04V H -0.236228 -0.524510 -0.745674 0.041 Uiso 1 1 calc R U . . .
C04W C -1.8735(4) -0.9005(3) 0.2261(3) 0.0350(11) Uani 1 1 d . . . . .
H04S H -1.860195 -0.927119 0.184315 0.042 Uiso 1 1 calc R U . . .
H04W H -1.833109 -0.930518 0.254191 0.042 Uiso 1 1 calc R U . . .
C04X C -0.1954(4) -0.6558(3) -0.5979(3) 0.0355(11) Uani 1 1 d . . . . .
H04X H -0.184279 -0.689256 -0.560468 0.043 Uiso 1 1 calc R U . . .
C04Y C -1.8714(3) -0.7869(2) 0.2644(2) 0.0254(9) Uani 1 1 d . . . . .
H04Y H -1.829955 -0.813155 0.293746 0.031 Uiso 1 1 calc R U . . .
C04Z C -0.8700(5) -0.3897(3) -0.2292(3) 0.0459(14) Uani 1 1 d . . . . .
H04Z H -0.876591 -0.367822 -0.188468 0.055 Uiso 1 1 calc R U . . .
C050 C -0.1316(4) -0.4882(3) -0.6856(3) 0.0326(10) Uani 1 1 d . . . . .
C051 C -0.5715(5) -0.4388(4) -0.4656(4) 0.0498(14) Uani 1 1 d . . . . .
H051 H -0.621696 -0.459975 -0.444151 0.060 Uiso 1 1 calc R U . . .
C052 C 0.0633(4) -0.0746(3) -1.0056(3) 0.0342(10) Uani 1 1 d . . . . .
H05K H -0.005668 -0.070212 -0.984049 0.041 Uiso 1 1 calc R U . . .
H05M H 0.090553 -0.083488 -0.966702 0.041 Uiso 1 1 calc R U . . .
C053 C -0.4694(4) -0.7366(3) -0.4147(3) 0.0360(11) Uani 1 1 d . . . . .
H053 H -0.418008 -0.748835 -0.396438 0.043 Uiso 1 1 calc R U . . .
C054 C -1.1202(4) -0.5074(3) -0.2043(3) 0.0372(11) Uani 1 1 d . . . . .
C055 C 0.0092(4) -0.0527(3) -0.8103(3) 0.0372(11) Uani 1 1 d . . . . .
H05G H -0.010817 -0.045283 -0.852812 0.045 Uiso 1 1 calc R U . . .
H05H H 0.031969 -0.012291 -0.809133 0.045 Uiso 1 1 calc R U . . .
C056 C 0.6910(4) -0.6361(3) -1.3428(3) 0.0363(11) Uani 1 1 d . . . . .
C057 C -1.3506(3) -0.1868(3) -0.3256(3) 0.0326(10) Uani 1 1 d . . . . .
H057 H -1.379962 -0.174753 -0.364040 0.039 Uiso 1 1 calc R U . . .
C058 C 0.5337(4) -0.4206(3) -1.1830(3) 0.0437(13) Uani 1 1 d . . . . .
H058 H 0.586388 -0.450393 -1.169069 0.052 Uiso 1 1 calc R U . . .
C059 C -0.5713(4) -0.9811(3) -0.6991(3) 0.0398(12) Uani 1 1 d . . . . .
H05A H -0.605088 -0.974581 -0.733693 0.048 Uiso 1 1 calc R U . . .
H05B H -0.513734 -1.023078 -0.712368 0.048 Uiso 1 1 calc R U . . .
C05A C 0.8388(4) -0.8224(3) -1.3947(3) 0.0316(10) Uani 1 1 d . . . . .
H05N H 0.819783 -0.813785 -1.438253 0.038 Uiso 1 1 calc R U . . .
C05B C -1.2246(4) -0.3715(3) -0.0633(3) 0.0402(12) Uani 1 1 d . . . . .
H5AA H -1.213749 -0.364041 -0.022136 0.048 Uiso 1 1 calc R U . . .
C05C C -0.2635(4) -0.0861(3) -0.9184(3) 0.0344(10) Uani 1 1 d . . . . .
H05C H -0.280181 -0.079197 -0.962304 0.041 Uiso 1 1 calc R U . . .
H05D H -0.243713 -0.044678 -0.915340 0.041 Uiso 1 1 calc R U . . .
C05D C -0.5505(5) -0.6327(3) -0.3397(3) 0.0435(12) Uani 1 1 d . . . . .
H05I H -0.495553 -0.644246 -0.325664 0.052 Uiso 1 1 calc R U . . .
C05E C 0.5044(4) -0.8489(4) -1.2625(3) 0.0438(13) Uani 1 1 d . . . . .
H05O H 0.525415 -0.836415 -1.311814 0.053 Uiso 1 1 calc R U . . .
C05F C -0.8050(5) -0.4562(3) -0.2462(3) 0.0476(14) Uani 1 1 d . . . . .
H05J H -0.770797 -0.480815 -0.214737 0.057 Uiso 1 1 calc R U . . .
C05G C -1.6668(4) -0.0848(2) 0.0546(3) 0.0307(10) Uani 1 1 d . . . . .
H6AA H -1.733965 -0.074160 0.056808 0.037 Uiso 1 1 calc R U . . .
H H -1.664599 -0.096647 0.103535 0.037 Uiso 1 1 calc R U . . .
C05H C -0.5530(4) -0.6758(3) -0.3858(3) 0.0372(11) Uani 1 1 d . . . . .
C05I C -1.9769(3) -0.7732(3) 0.3104(3) 0.0313(10) Uani 1 1 d . . . . .
H7AA H -1.989917 -0.746931 0.352415 0.038 Uiso 1 1 calc R U . . .
HA H -2.017866 -0.743015 0.282810 0.038 Uiso 1 1 calc R U . . .
C05J C 0.0751(4) -0.0054(3) -1.0459(3) 0.0380(11) Uani 1 1 d . . . . .
H05P H 0.044900 0.033820 -1.012524 0.046 Uiso 1 1 calc R U . . .
H05S H 0.042114 0.006056 -1.081630 0.046 Uiso 1 1 calc R U . . .
C05K C -0.3186(4) -0.8319(3) -0.7682(3) 0.0346(11) Uani 1 1 d . . . . .
H05X H -0.388179 -0.823580 -0.744495 0.041 Uiso 1 1 calc R U . . .
H05Y H -0.286459 -0.853327 -0.732407 0.041 Uiso 1 1 calc R U . . .
C05L C -0.1760(5) -0.4240(3) -0.7148(4) 0.0450(14) Uani 1 1 d . . . . .
H05L H -0.230140 -0.420263 -0.727359 0.054 Uiso 1 1 calc R U . . .
C05M C 0.1126(3) -0.1376(2) -1.0537(2) 0.0260(9) Uani 1 1 d . . . . .
H05Z H 0.083530 -0.128942 -1.092074 0.031 Uiso 1 1 calc R U . . .
C05N C 0.2307(4) -0.0755(3) -1.1299(3) 0.0354(11) Uani 1 1 d . . . . .
H05 H 0.203792 -0.068192 -1.168823 0.043 Uiso 1 1 calc R U . . .
HB H 0.299502 -0.079527 -1.151436 0.043 Uiso 1 1 calc R U . . .
C05O C 0.4411(4) -0.8865(3) -1.1203(3) 0.0396(12) Uani 1 1 d . . . . .
H0AA H 0.420352 -0.900167 -1.071244 0.048 Uiso 1 1 calc R U . . .
C05P C -0.5410(4) -0.9152(3) -0.7027(3) 0.0370(11) Uani 1 1 d . . . . .
H05E H -0.502178 -0.905991 -0.752129 0.044 Uiso 1 1 calc R U . . .
H05F H -0.500691 -0.923883 -0.672361 0.044 Uiso 1 1 calc R U . . .
C05Q C -1.3037(3) -0.1310(3) -0.3267(2) 0.0279(9) Uani 1 1 d . . . . .
H05Q H -1.275228 -0.143475 -0.287765 0.034 Uiso 1 1 calc R U . . .
C05R C -0.1431(5) -0.3652(3) -0.7259(4) 0.0476(14) Uani 1 1 d . . . . .
H05R H -0.174163 -0.322115 -0.746755 0.057 Uiso 1 1 calc R U . . .
C05S C 0.9760(4) -0.9670(3) -1.4227(3) 0.0420(12) Uani 1 1 d . . . . .
H1AA H 1.008500 -1.007193 -1.454916 0.050 Uiso 1 1 calc R U . . .
HC H 0.998055 -0.980515 -1.380929 0.050 Uiso 1 1 calc R U . . .
C05T C -1.0176(5) -0.6220(3) -0.4865(3) 0.0459(13) Uani 1 1 d . . . . .
H05T H -1.081444 -0.617167 -0.482738 0.055 Uiso 1 1 calc R U . . .
C05U C -0.0282(3) -0.1889(2) -0.7451(3) 0.0285(9) Uani 1 1 d . . . . .
H05U H -0.007367 -0.195160 -0.702588 0.034 Uiso 1 1 calc R U . . .
C05V C -0.6911(4) -0.8636(2) -0.6029(3) 0.0302(10) Uani 1 1 d . . . . .
H05V H -0.654099 -0.872312 -0.569510 0.036 Uiso 1 1 calc R U . . .
C05W C -1.0699(3) -0.1718(3) -0.2070(2) 0.0294(9) Uani 1 1 d . . . . .
H05W H -1.092100 -0.162010 -0.249167 0.035 Uiso 1 1 calc R U . . .
C05X C 0.3762(4) -0.3347(3) -1.2198(3) 0.0343(10) Uani 1 1 d . . . . .
H2AA H 0.321566 -0.305961 -1.232002 0.041 Uiso 1 1 calc R U . . .
C05Y C -0.4837(6) -0.4794(4) -0.5088(3) 0.0556(17) Uani 1 1 d . . . . .
C05Z C -0.4536(3) -0.5009(2) -0.7662(3) 0.0282(9) Uani 1 1 d . . . . .
C060 C 0.6165(4) -0.5681(3) -1.2377(3) 0.0371(11) Uani 1 1 d . . . . .
H060 H 0.604962 -0.565881 -1.188550 0.045 Uiso 1 1 calc R U . . .
C061 C -0.9753(4) -0.6065(3) -0.2413(4) 0.0450(13) Uani 1 1 d . . . . .
H061 H -0.911604 -0.630008 -0.241770 0.054 Uiso 1 1 calc R U . . .
C062 C -0.1562(4) -0.6004(3) -0.6155(3) 0.0350(10) Uani 1 1 d . . . . .
H062 H -0.118088 -0.596509 -0.589848 0.042 Uiso 1 1 calc R U . . .
C063 C -0.8441(4) -0.4527(3) -0.3503(4) 0.0455(14) Uani 1 1 d . . . . .
H063 H -0.834913 -0.473416 -0.392500 0.055 Uiso 1 1 calc R U . . .
C064 C -0.5040(4) -0.5862(3) -0.8120(3) 0.0332(10) Uani 1 1 d . . . . .
H064 H -0.491027 -0.561147 -0.856926 0.040 Uiso 1 1 calc R U . . .
C065 C -1.0850(4) -0.0418(3) -0.2039(3) 0.0352(11) Uani 1 1 d . . . . .
H06E H -1.049721 -0.008595 -0.204449 0.042 Uiso 1 1 calc R U . . .
H06F H -1.107523 -0.028854 -0.245433 0.042 Uiso 1 1 calc R U . . .
C066 C -0.9709(4) -0.1672(3) -0.4416(3) 0.0378(11) Uani 1 1 d . . . . .
H066 H -0.968295 -0.184533 -0.395525 0.045 Uiso 1 1 calc R U . . .
C067 C -0.6265(4) -0.5732(3) -0.3136(3) 0.0429(12) Uani 1 1 d . . . . .
H067 H -0.621887 -0.543851 -0.283087 0.051 Uiso 1 1 calc R U . . .
C068 C -0.7484(4) -0.8364(3) -0.3625(3) 0.0369(11) Uani 1 1 d . . . . .
H06U H -0.720970 -0.835637 -0.325626 0.044 Uiso 1 1 calc R U . . .
H06V H -0.732524 -0.799475 -0.399850 0.044 Uiso 1 1 calc R U . . .
C069 C -1.5011(4) -0.7749(3) -0.0332(3) 0.0368(11) Uani 1 1 d . . . . .
H069 H -1.487233 -0.742080 -0.072216 0.044 Uiso 1 1 calc R U . . .
C06A C -0.9262(4) -0.3543(3) -0.2717(3) 0.0370(11) Uani 1 1 d . . . . .
C06B C -0.6272(5) -0.5620(4) -0.1234(4) 0.0523(15) Uani 1 1 d . . . . .
H2BA H -0.572107 -0.546149 -0.138676 0.063 Uiso 1 1 calc R U . . .
C06C C 0.1797(4) -0.0107(3) -1.0827(3) 0.0371(11) Uani 1 1 d . . . . .
H06O H 0.210819 -0.015484 -1.046746 0.045 Uiso 1 1 calc R U . . .
H06P H 0.185226 0.033464 -1.112199 0.045 Uiso 1 1 calc R U . . .
C06D C -1.1113(4) -0.6028(4) -0.2712(4) 0.0482(14) Uani 1 1 d . . . . .
H06Y H -1.140059 -0.622533 -0.294232 0.058 Uiso 1 1 calc R U . . .
C06E C -0.3221(4) -0.8277(3) -0.5625(3) 0.0331(10) Uani 1 1 d . . . . .
H06G H -0.365989 -0.815697 -0.591099 0.040 Uiso 1 1 calc R U . . .
C06F C 0.6529(5) -0.5757(3) -1.3807(3) 0.0452(13) Uani 1 1 d . . . . .
H06Q H 0.666309 -0.577897 -1.430107 0.054 Uiso 1 1 calc R U . . .
C06G C -0.1707(3) -0.5496(2) -0.6700(3) 0.0309(10) Uani 1 1 d . . . . .
C06H C -1.0623(4) -0.1184(3) -0.5198(3) 0.0383(11) Uani 1 1 d . . . . .
H06H H -1.121870 -0.102194 -0.528053 0.046 Uiso 1 1 calc R U . . .
C06I C -1.1698(4) -0.0340(3) -0.1368(3) 0.0384(11) Uani 1 1 d . . . . .
H06I H -1.213444 0.015384 -0.135328 0.046 Uiso 1 1 calc R U . . .
H06J H -1.147848 -0.042833 -0.095109 0.046 Uiso 1 1 calc R U . . .
C06J C 0.0572(4) -0.1866(3) -0.8132(3) 0.0384(12) Uani 1 1 d . . . . .
H06K H 0.110687 -0.230857 -0.814701 0.046 Uiso 1 1 calc R U . . .
H06L H 0.037982 -0.183971 -0.855336 0.046 Uiso 1 1 calc R U . . .
C06K C -0.7034(4) -0.9102(3) -0.3950(3) 0.0418(13) Uani 1 1 d . . . . .
H06 H -0.725042 -0.909542 -0.435529 0.050 Uiso 1 1 calc R U . . .
HD H -0.632905 -0.921555 -0.412974 0.050 Uiso 1 1 calc R U . . .
C06L C -1.4283(4) -0.1868(3) -0.2535(4) 0.0532(17) Uani 1 1 d . . . . .
H06A H -1.398336 -0.201499 -0.215891 0.064 Uiso 1 1 calc R U . . .
H06B H -1.460762 -0.222056 -0.252489 0.064 Uiso 1 1 calc R U . . .
C06M C 0.9466(4) -0.8351(3) -1.4159(3) 0.0427(13) Uani 1 1 d . . . . .
H06S H 0.964638 -0.842004 -1.372587 0.051 Uiso 1 1 calc R U . . .
H06T H 0.962933 -0.792517 -1.443205 0.051 Uiso 1 1 calc R U . . .
C06N C -0.4154(5) -0.9012(3) -0.4697(3) 0.0514(16) Uani 1 1 d . . . . .
H06M H -0.449199 -0.906941 -0.418333 0.062 Uiso 1 1 calc R U . . .
H06N H -0.461588 -0.893167 -0.495114 0.062 Uiso 1 1 calc R U . . .
C06O C -1.6343(4) -0.0186(3) 0.0255(3) 0.0388(11) Uani 1 1 d . . . . .
H8AA H -1.645109 -0.002301 -0.020516 0.047 Uiso 1 1 calc R U . . .
HE H -1.672506 0.020359 0.058857 0.047 Uiso 1 1 calc R U . . .
C06P C -1.1646(4) -0.4302(3) -0.1040(3) 0.0418(12) Uani 1 1 d . . . . .
H9AA H -1.113813 -0.462928 -0.089707 0.050 Uiso 1 1 calc R U . . .
C06Q C -1.2528(4) -0.3923(3) -0.1853(3) 0.0455(13) Uani 1 1 d . . . . .
H0BA H -1.262565 -0.398620 -0.227334 0.055 Uiso 1 1 calc R U . . .
C06R C -0.9784(4) -0.1173(4) -0.5753(3) 0.0419(13) Uani 1 1 d . . . . .
H06R H -0.981467 -0.100766 -0.621431 0.050 Uiso 1 1 calc R U . . .
C06S C -0.7925(4) -0.5456(3) -0.0588(3) 0.0438(13) Uani 1 1 d . . . . .
H3BA H -0.851856 -0.517859 -0.028494 0.053 Uiso 1 1 calc R U . . .
C06T C -0.5879(5) -0.3690(4) -0.4531(4) 0.0504(14) Uani 1 1 d . . . . .
C06U C -1.4570(4) -0.0560(3) -0.2440(3) 0.0468(14) Uani 1 1 d . . . . .
H06C H -1.430613 -0.063168 -0.204842 0.056 Uiso 1 1 calc R U . . .
H06D H -1.506255 -0.008798 -0.239384 0.056 Uiso 1 1 calc R U . . .
C06V C -2.0018(4) -0.8432(3) 0.3349(3) 0.0388(12) Uani 1 1 d . . . . .
H1BA H -1.964989 -0.871523 0.366103 0.047 Uiso 1 1 calc R U . . .
HF H -2.070686 -0.832641 0.362752 0.047 Uiso 1 1 calc R U . . .
C06W C -0.6368(5) -0.6616(4) -0.4008(4) 0.0507(15) Uani 1 1 d . . . . .
H06W H -0.641412 -0.692394 -0.429935 0.061 Uiso 1 1 calc R U . . .
C06X C -1.0669(4) -0.4582(3) -0.3940(4) 0.0458(14) Uani 1 1 d . . . . .
H06X H -1.013599 -0.475062 -0.377529 0.055 Uiso 1 1 calc R U . . .
C06Y C -0.9977(5) -0.5677(3) -0.4659(4) 0.0464(14) Uani 1 1 d . . . . .
C06Z C -0.0520(4) -0.4918(3) -0.6693(4) 0.0498(15) Uani 1 1 d . . . . .
H06Z H -0.019221 -0.535637 -0.650712 0.060 Uiso 1 1 calc R U . . .
C070 C -0.7153(4) -0.5191(3) -0.0808(3) 0.0413(12) Uani 1 1 d . . . . .
C071 C -1.0751(5) -0.4997(3) -0.4388(4) 0.0471(14) Uani 1 1 d . . . . .
C072 C -1.1567(4) -0.1631(3) -0.1394(3) 0.0411(12) Uani 1 1 d . . . . .
H07C H -1.192591 -0.195626 -0.139357 0.049 Uiso 1 1 calc R U . . .
H07D H -1.134676 -0.176716 -0.097627 0.049 Uiso 1 1 calc R U . . .
C073 C -1.1330(4) -0.3934(3) -0.3723(4) 0.0458(14) Uani 1 1 d . . . . .
H073 H -1.122868 -0.364796 -0.344148 0.055 Uiso 1 1 calc R U . . .
C074 C -0.7143(5) -0.6028(4) -0.3733(4) 0.0518(15) Uani 1 1 d . . . . .
H074 H -0.771676 -0.594435 -0.383366 0.062 Uiso 1 1 calc R U . . .
C075 C -1.2231(4) -0.0864(4) -0.1332(4) 0.0476(14) Uani 1 1 d . . . . .
H07E H -1.250543 -0.074357 -0.172171 0.057 Uiso 1 1 calc R U . . .
H07F H -1.276421 -0.082294 -0.087645 0.057 Uiso 1 1 calc R U . . .
C076 C 1.0032(4) -0.9008(4) -1.4609(4) 0.0513(15) Uani 1 1 d . . . . .
H07N H 0.990481 -0.891758 -1.506583 0.062 Uiso 1 1 calc R U . . .
H07O H 1.072490 -0.909375 -1.471444 0.062 Uiso 1 1 calc R U . . .
C077 C -0.7095(4) -0.5554(3) -0.3311(3) 0.0385(11) Uani 1 1 d . . . . .
C078 C -0.0189(4) -0.4339(3) -0.6793(4) 0.0517(16) Uani 1 1 d . . . . .
H078 H 0.035940 -0.438328 -0.667319 0.062 Uiso 1 1 calc R U . . .
C079 C -0.3335(6) -0.9688(3) -0.4948(3) 0.0573(19) Uani 1 1 d . . . . .
H07G H -0.358956 -1.009928 -0.485343 0.069 Uiso 1 1 calc R U . . .
H07H H -0.288690 -0.977906 -0.467934 0.069 Uiso 1 1 calc R U . . .
C07A C -1.4413(5) -0.5015(4) -0.0036(3) 0.0537(16) Uani 1 1 d . . . . .
C07B C -0.2796(5) -0.9614(3) -0.5747(3) 0.0470(14) Uani 1 1 d . . . . .
H07I H -0.323305 -0.954143 -0.602061 0.056 Uiso 1 1 calc R U . . .
H07J H -0.225987 -1.005417 -0.590290 0.056 Uiso 1 1 calc R U . . .
C07C C -0.7874(5) -0.6103(3) -0.0788(4) 0.0516(15) Uani 1 1 d . . . . .
C07D C -0.6213(5) -0.6271(4) -0.1430(3) 0.0602(19) Uani 1 1 d . . . . .
H07X H -0.561619 -0.655863 -0.171836 0.072 Uiso 1 1 calc R U . . .
C07E C -1.3425(6) -0.5360(4) -0.0257(4) 0.0580(17) Uani 1 1 d . . . . .
H5BA H -1.298119 -0.510934 -0.031470 0.070 Uiso 1 1 calc R U . . .
C07F C -0.7265(6) -0.4463(4) -0.0617(4) 0.0595(17) Uani 1 1 d . . . . .
H07Z H -0.752650 -0.410402 -0.094246 0.089 Uiso 1 1 calc R U . . .
HG H -0.664026 -0.443103 -0.065398 0.089 Uiso 1 1 calc R U . . .
HH H -0.770161 -0.437735 -0.012928 0.089 Uiso 1 1 calc R U . . .
C07G C -0.4235(6) -0.3791(4) -0.5284(4) 0.0602(17) Uani 1 1 d . . . . .
H07R H -0.372917 -0.358307 -0.549618 0.072 Uiso 1 1 calc R U . . .
C07H C -0.7000(6) -0.6513(3) -0.1215(4) 0.0550(17) Uani 1 1 d . . . . .
H07 H -0.694531 -0.696129 -0.136063 0.066 Uiso 1 1 calc R U . . .
C07I C -0.9134(4) -0.3873(3) -0.3317(3) 0.0456(13) Uani 1 1 d . . . . .
H07K H -0.952533 -0.364843 -0.360325 0.055 Uiso 1 1 calc R U . . .
C07J C -0.4110(6) -0.4492(4) -0.5397(3) 0.0619(19) Uani 1 1 d . . . . .
H07S H -0.350976 -0.476809 -0.569333 0.074 Uiso 1 1 calc R U . . .
C07K C -0.6849(6) -0.3261(4) -0.4051(5) 0.069(2) Uani 1 1 d . . . . .
H07T H -0.705334 -0.354437 -0.361342 0.104 Uiso 1 1 calc R U . . .
H07U H -0.731943 -0.314297 -0.429695 0.104 Uiso 1 1 calc R U . . .
H07V H -0.679637 -0.281955 -0.393492 0.104 Uiso 1 1 calc R U . . .
C07L C -0.8297(6) -0.6376(5) -0.4983(5) 0.075(3) Uani 1 1 d . . . . .
H07L H -0.765903 -0.642161 -0.502294 0.090 Uiso 1 1 calc R U . . .
C07M C -0.9029(6) -0.5750(4) -0.4746(5) 0.066(2) Uani 1 1 d . . . . .
H07M H -0.887898 -0.536362 -0.464040 0.079 Uiso 1 1 calc R U . . .
C07N C -1.0248(4) -0.5419(3) -0.2090(4) 0.0481(14) Uani 1 1 d . . . . .
H07Q H -0.993481 -0.520692 -0.189705 0.058 Uiso 1 1 calc R U . . .
C07O C -0.5137(5) -0.3395(4) -0.4844(4) 0.0559(16) Uani 1 1 d . . . . .
H07W H -0.523617 -0.291388 -0.476048 0.067 Uiso 1 1 calc R U . . .
C07P C -1.2850(5) -0.2979(3) -0.3732(5) 0.0570(18) Uani 1 1 d . . . . .
H07P H -1.337421 -0.282539 -0.390541 0.068 Uiso 1 1 calc R U . . .
C07Q C -1.5021(4) -0.1134(4) -0.2383(4) 0.0569(18) Uani 1 1 d . . . . .
H07A H -1.537815 -0.101477 -0.272238 0.068 Uiso 1 1 calc R U . . .
H07B H -1.548284 -0.114952 -0.189854 0.068 Uiso 1 1 calc R U . . .
C07R C -1.2151(5) -0.3701(3) -0.3920(5) 0.0566(18) Uani 1 1 d . . . . .
C07S C -1.4763(7) -0.4238(5) 0.0133(5) 0.075(2) Uani 1 1 d . . . . .
H6BA H -1.431581 -0.399345 -0.019615 0.112 Uiso 1 1 calc R U . . .
HI H -1.480327 -0.419829 0.062072 0.112 Uiso 1 1 calc R U . . .
HJ H -1.539652 -0.401842 0.008300 0.112 Uiso 1 1 calc R U . . .
C07T C -1.3900(9) -0.6417(5) -0.0263(6) 0.081(3) Uani 1 1 d . . . . .
H7BA H -1.373610 -0.690811 -0.034518 0.098 Uiso 1 1 calc R U . . .
C07U C -1.5068(8) -0.5361(6) 0.0067(5) 0.078(2) Uani 1 1 d . . . . .
H8BA H -1.572966 -0.510388 0.022209 0.093 Uiso 1 1 calc R U . . .
C07V C -0.8748(7) -0.6357(5) -0.0527(6) 0.087(3) Uani 1 1 d . . . . .
H4BA H -0.930158 -0.598064 -0.026390 0.130 Uiso 1 1 calc R U . . .
HK H -0.864204 -0.678516 -0.021399 0.130 Uiso 1 1 calc R U . . .
HL H -0.886770 -0.647102 -0.093302 0.130 Uiso 1 1 calc R U . . .
C07W C -1.3117(9) -0.6089(4) -0.0390(5) 0.083(3) Uani 1 1 d . . . . .
C07Y C -1.1574(7) -0.4760(5) -0.4574(7) 0.098(4) Uani 1 1 d . . . . .
H07Y H -1.166705 -0.503773 -0.486849 0.117 Uiso 1 1 calc R U . . .
C080 C -1.2272(7) -0.4113(5) -0.4331(8) 0.104(4) Uani 1 1 d . . . . .
H080 H -1.283665 -0.396292 -0.445691 0.124 Uiso 1 1 calc R U . . .
C083 C -1.4802(10) -0.6041(7) -0.0043(6) 0.094(3) Uani 1 1 d . . . . .
H083 H -1.527652 -0.626949 0.003938 0.112 Uiso 1 1 calc R U . . .
C084 C -0.4695(11) -0.5524(6) -0.5202(6) 0.107(4) Uani 1 1 d . . . . .
H08A H -0.530150 -0.558099 -0.517654 0.161 Uiso 1 1 calc R U . . .
H08B H -0.446394 -0.583552 -0.483535 0.161 Uiso 1 1 calc R U . . .
H08C H -0.422160 -0.565218 -0.567056 0.161 Uiso 1 1 calc R U . . .
C085 C -1.2099(10) -0.6488(7) -0.0622(7) 0.119(5) Uani 1 1 d . . . . .
H08D H -1.172465 -0.617283 -0.064080 0.179 Uiso 1 1 calc R U . . .
H08E H -1.191270 -0.666420 -0.109509 0.179 Uiso 1 1 calc R U . . .
H08F H -1.197688 -0.689227 -0.028665 0.179 Uiso 1 1 calc R U . . .


_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
N001 C00Q 1.263(6) . ?
N001 C01M 1.456(5) . ?
N002 C01E 1.275(6) . ?
N002 C04J 1.464(5) . ?
N003 C01C 1.270(6) . ?
N003 C02W 1.462(6) . ?
N004 C00O 1.259(7) . ?
N004 C040 1.472(6) . ?
N005 C02S 1.256(7) . ?
N005 C05V 1.464(6) . ?
N006 C02A 1.274(7) . ?
N006 C01F 1.458(5) . ?
N007 C02G 1.259(6) . ?
N007 C046 1.464(5) . ?
N008 C04M 1.251(7) . ?
N008 C05Q 1.468(6) . ?
N009 C01A 1.260(7) . ?
N009 C01P 1.473(6) . ?
N00A C02D 1.251(6) . ?
N00A C029 1.465(6) . ?
N00B C03W 1.264(7) . ?
N00B C00Z 1.475(5) . ?
N00C C02N 1.269(6) . ?
N00C C04Y 1.465(5) . ?
N00D C010 1.265(7) . ?
N00D C04L 1.470(6) . ?
N00E C04E 1.265(7) . ?
N00E C05W 1.458(7) . ?
N00F C01V 1.265(7) . ?
N00F C06E 1.457(6) . ?
N00G C01B 1.253(6) . ?
N00G C030 1.448(6) . ?
N00H C03X 1.275(7) . ?
N00H C05A 1.466(6) . ?
N00I C04N 1.255(7) . ?
N00I C05U 1.464(6) . ?
N00J C01U 1.254(6) . ?
N00J C05M 1.463(6) . ?
N00K C017 1.265(7) . ?
N00K C01N 1.467(6) . ?
N00L C01S 1.267(6) . ?
N00L C03Q 1.462(6) . ?
N00M C053 1.264(7) . ?
N00M C03G 1.471(7) . ?
N00N C07P 1.229(8) . ?
N00N C057 1.469(6) . ?
C00O C021 1.493(7) . ?
C00O H00O 0.9500 . ?
C00P C016 1.377(7) . ?
C00P C00U 1.400(6) . ?
C00P H00P 0.9500 . ?
C00Q C012 1.471(6) . ?
C00Q H00Q 0.9500 . ?
C00R C00W 1.387(6) . ?
C00R C04G 1.398(7) . ?
C00R H00R 0.9500 . ?
C00S C04F 1.376(7) . ?
C00S C05E 1.388(7) . ?
C00S C01B 1.483(6) . ?
N00T C035 1.265(7) . ?
N00T C048 1.460(6) . ?
C00U C02E 1.407(6) . ?
C00U C00Y 1.474(6) . ?
C00V C019 1.395(7) . ?
C00V C01Q 1.396(6) . ?
C00V H00V 0.9500 . ?
C00W C022 1.382(7) . ?
C00W H00W 0.9500 . ?
C00X C03B 1.385(7) . ?
C00X C05O 1.394(7) . ?
C00X C02L 1.500(6) . ?
C00Y C03P 1.395(7) . ?
C00Y C020 1.407(6) . ?
C00Z C01N 1.521(6) . ?
C00Z C05G 1.535(6) . ?
C00Z H00Z 1.0000 . ?
C010 C03F 1.482(6) . ?
C010 H010 0.9500 . ?
C011 C01T 1.379(6) . ?
C011 C02L 1.401(6) . ?
C011 H011 0.9500 . ?
C012 C04A 1.391(7) . ?
C012 C02I 1.400(7) . ?
C013 C03M 1.517(7) . ?
C013 C03Q 1.533(7) . ?
C013 H01I 0.9900 . ?
C013 H01J 0.9900 . ?
C014 C01H 1.385(6) . ?
C014 C02J 1.396(7) . ?
C014 H014 0.9500 . ?
C015 C02Z 1.399(7) . ?
C015 C04U 1.399(7) . ?
C015 C02A 1.472(6) . ?
C016 C02K 1.394(7) . ?
C016 H016 0.9500 . ?
C017 C03J 1.479(7) . ?
C017 H017 0.9500 . ?
C018 C03D 1.392(7) . ?
C018 C02U 1.395(7) . ?
C018 C01S 1.475(6) . ?
C019 C038 1.390(7) . ?
C019 C02N 1.476(6) . ?
C01A C02J 1.483(6) . ?
C01A H01N 0.9500 . ?
C01B H01C 0.9500 . ?
C01C C02O 1.470(6) . ?
C01C H01D 0.9500 . ?
C01D C020 1.376(7) . ?
C01D C02O 1.391(7) . ?
C01D H01G 0.9500 . ?
C01E C039 1.471(6) . ?
C01E H01E 0.9500 . ?
C01F C027 1.526(6) . ?
C01F C01M 1.534(6) . ?
C01F H01F 1.0000 . ?
C01G C02E 1.388(7) . ?
C01G C02K 1.399(7) . ?
C01G H01H 0.9500 . ?
C01H C03K 1.397(7) . ?
C01H H01O 0.9500 . ?
C01I C038 1.398(6) . ?
C01I C01J 1.398(7) . ?
C01I H01P 0.9500 . ?
C01J C01Q 1.384(7) . ?
C01J C033 1.476(6) . ?
C01K C02Z 1.374(7) . ?
C01K C05Z 1.413(7) . ?
C01K H01K 0.9500 . ?
C01L C044 1.387(7) . ?
C01L C02Q 1.395(7) . ?
C01L H01L 0.9500 . ?
C01M C034 1.525(6) . ?
C01M H01M 1.0000 . ?
C01N C047 1.540(6) . ?
C01N H01Q 1.0000 . ?
C01O C041 1.388(7) . ?
C01O C02U 1.403(6) . ?
C01O H01S 0.9500 . ?
C01P C04W 1.530(6) . ?
C01P C04Y 1.532(7) . ?
C01P H01W 1.0000 . ?
C01Q H01X 0.9500 . ?
C01R C02R 1.378(6) . ?
C01R C02L 1.394(7) . ?
C01R H01R 0.9500 . ?
C01S H01Y 0.9500 . ?
C01T C04S 1.395(7) . ?
C01T H01T 0.9500 . ?
C01U C02K 1.477(6) . ?
C01U H01U 0.9500 . ?
C01V C01X 1.466(7) . ?
C01V H01V 0.9500 . ?
C01W C06D 1.385(9) . ?
C01W C054 1.419(8) . ?
C01W H01Z 0.9500 . ?
C01X C03I 1.396(7) . ?
C01X C04X 1.401(8) . ?
C01Y C05C 1.519(8) . ?
C01Y C027 1.537(7) . ?
C01Y H01A 0.9900 . ?
C01Y H01B 0.9900 . ?
C01Z C04I 1.393(7) . ?
C01Z C03S 1.403(7) . ?
C01Z H01 0.9500 . ?
C020 H020 0.9500 . ?
C021 C05X 1.389(7) . ?
C021 C03Z 1.401(8) . ?
C022 C024 1.407(7) . ?
C022 C02G 1.477(6) . ?
C023 C06F 1.390(8) . ?
C023 C043 1.400(8) . ?
C023 H023 0.9500 . ?
C024 C03U 1.377(6) . ?
C024 H024 0.9500 . ?
C025 C02H 1.520(7) . ?
C025 C05K 1.534(7) . ?
C025 H02J 0.9900 . ?
C025 H02K 0.9900 . ?
C026 C02M 1.397(7) . ?
C026 C02B 1.401(6) . ?
C026 H026 0.9500 . ?
C027 H02A 0.9900 . ?
C027 H02B 0.9900 . ?
C028 C02V 1.382(7) . ?
C028 C04I 1.401(7) . ?
C028 H028 0.9500 . ?
C029 C02W 1.527(6) . ?
C029 C02H 1.542(6) . ?
C029 H029 1.0000 . ?
C02A H02C 0.9500 . ?
C02B C039 1.377(7) . ?
C02B H02D 0.9500 . ?
C02C C04D 1.380(6) . ?
C02C C02M 1.411(7) . ?
C02C H02E 0.9500 . ?
C02D C04S 1.479(6) . ?
C02D H02L 0.9500 . ?
C02E H02M 0.9500 . ?
C02F C046 1.526(6) . ?
C02F C055 1.535(6) . ?
C02F H02F 0.9900 . ?
C02F H02G 0.9900 . ?
C02G H02H 0.9500 . ?
C02H H02N 0.9900 . ?
C02H H02O 0.9900 . ?
C02I C04Q 1.374(7) . ?
C02I H02I 0.9500 . ?
C02J C04T 1.389(7) . ?
C02M C04G 1.486(6) . ?
C02N H02T 0.9500 . ?
C02O C031 1.406(7) . ?
C02P C03D 1.389(7) . ?
C02P C041 1.401(7) . ?
C02P H02U 0.9500 . ?
C02Q C064 1.404(7) . ?
C02Q C05Z 1.483(6) . ?
C02R C04S 1.395(7) . ?
C02R H02R 0.9500 . ?
C02S C04C 1.471(8) . ?
C02S H02S 0.9500 . ?
C02T C05K 1.527(7) . ?
C02T C02W 1.530(6) . ?
C02T H02P 0.9900 . ?
C02T H02Q 0.9900 . ?
C02U H02V 0.9500 . ?
C02V C033 1.396(7) . ?
C02V H02X 0.9500 . ?
C02W H02W 1.0000 . ?
C02X C04B 1.390(7) . ?
C02X C06R 1.405(7) . ?
C02X C03R 1.481(6) . ?
C02Y C064 1.382(7) . ?
C02Y C03F 1.384(7) . ?
C02Y H02Y 0.9500 . ?
C02Z H02Z 0.9500 . ?
C030 C03H 1.523(7) . ?
C030 C05A 1.534(7) . ?
C030 H030 1.0000 . ?
C031 C03P 1.376(7) . ?
C031 H031 0.9500 . ?
C032 C058 1.390(8) . ?
C032 C03L 1.400(7) . ?
C032 C043 1.489(7) . ?
C033 C03S 1.396(7) . ?
C034 C05C 1.527(6) . ?
C034 H03A 0.9900 . ?
C034 H03B 0.9900 . ?
C035 C04O 1.465(8) . ?
C035 H035 0.9500 . ?
C036 C04U 1.384(7) . ?
C036 C05Z 1.393(7) . ?
C036 H036 0.9500 . ?
C037 C03Y 1.519(7) . ?
C037 C05V 1.542(6) . ?
C037 H03C 0.9900 . ?
C037 H03D 0.9900 . ?
C038 H038 0.9500 . ?
C039 C04D 1.407(7) . ?
C03A C04C 1.380(10) . ?
C03A C05T 1.403(8) . ?
C03A H03E 0.9500 . ?
C03B C05E 1.381(7) . ?
C03B H03N 0.9500 . ?
C03C C06E 1.536(7) . ?
C03C C07B 1.542(8) . ?
C03C H03J 0.9900 . ?
C03C H03K 0.9900 . ?
C03D H03V 0.9500 . ?
C03F C044 1.400(7) . ?
C03G C06N 1.528(7) . ?
C03G C06E 1.537(7) . ?
C03G H03L 1.0000 . ?
C03H C05S 1.522(7) . ?
C03H H03P 0.9900 . ?
C03H H03Q 0.9900 . ?
C03I C04V 1.384(7) . ?
C03I H03M 0.9500 . ?
C03J C05B 1.384(7) . ?
C03J C045 1.389(8) . ?
C03K C069 1.407(7) . ?
C03K C041 1.490(6) . ?
C03L C05X 1.397(7) . ?
C03L H03R 0.9500 . ?
C03M C06K 1.526(9) . ?
C03M H03W 0.9900 . ?
C03M H03Y 0.9900 . ?
C03N C060 1.379(8) . ?
C03N C056 1.388(8) . ?
C03N H03S 0.9500 . ?
C03O C04A 1.389(7) . ?
C03O C03R 1.397(7) . ?
C03O H03O 0.9500 . ?
C03P H03T 0.9500 . ?
C03Q C048 1.536(7) . ?
C03Q H03 1.0000 . ?
C03R C04Q 1.397(7) . ?
C03S H3AA 0.9500 . ?
C03T C06U 1.516(7) . ?
C03T C05Q 1.528(7) . ?
C03T H03F 0.9900 . ?
C03T H03G 0.9900 . ?
C03U C04G 1.398(7) . ?
C03U H03U 0.9500 . ?
C03V C05F 1.389(8) . ?
C03V C063 1.402(9) . ?
C03V C077 1.482(8) . ?
C03W C04I 1.476(6) . ?
C03W H4AA 0.9500 . ?
C03X C056 1.479(7) . ?
C03X H03X 0.9500 . ?
C03Y C059 1.519(7) . ?
C03Y H03H 0.9900 . ?
C03Y H03I 0.9900 . ?
C03Z C058 1.371(8) . ?
C03Z H03Z 0.9500 . ?
C040 C05N 1.523(7) . ?
C040 C05M 1.534(6) . ?
C040 H040 1.0000 . ?
C042 C06P 1.386(8) . ?
C042 C06Q 1.399(8) . ?
C042 C054 1.484(7) . ?
C043 C060 1.399(7) . ?
C044 H044 0.9500 . ?
C045 C06Q 1.381(8) . ?
C045 H045 0.9500 . ?
C046 C05U 1.529(7) . ?
C046 H046 1.0000 . ?
C047 C049 1.519(9) . ?
C047 H04H 0.9900 . ?
C047 H04I 0.9900 . ?
C048 C068 1.531(7) . ?
C048 H048 1.0000 . ?
C049 C06O 1.518(8) . ?
C049 H04K 0.9900 . ?
C049 H04O 0.9900 . ?
C04A H04A 0.9500 . ?
C04B C066 1.404(7) . ?
C04B H04B 0.9500 . ?
C04C C07L 1.424(10) . ?
C04D H04D 0.9500 . ?
C04E C06A 1.476(7) . ?
C04E H04E 0.9500 . ?
C04F C05O 1.393(7) . ?
C04F H04G 0.9500 . ?
C04H C04W 1.528(7) . ?
C04H C06V 1.528(8) . ?
C04H H04P 0.9900 . ?
C04H H04R 0.9900 . ?
C04J C05W 1.527(6) . ?
C04J C065 1.536(7) . ?
C04J H04J 1.0000 . ?
C04K C06H 1.382(8) . ?
C04K C066 1.386(7) . ?
C04K C04M 1.474(6) . ?
C04L C05P 1.530(7) . ?
C04L C05V 1.531(6) . ?
C04L H04L 1.0000 . ?
C04M H04M 0.9500 . ?
C04N C04R 1.477(7) . ?
C04N H04N 0.9500 . ?
C04O C061 1.384(8) . ?
C04O C06D 1.399(8) . ?
C04P C06J 1.519(7) . ?
C04P C055 1.522(8) . ?
C04P H04C 0.9900 . ?
C04P H04F 0.9900 . ?
C04Q H04Q 0.9500 . ?
C04R C05R 1.390(8) . ?
C04R C078 1.398(8) . ?
C04T C069 1.388(7) . ?
C04T H04T 0.9500 . ?
C04U H04U 0.9500 . ?
C04V C06G 1.404(8) . ?
C04V H04V 0.9500 . ?
C04W H04S 0.9900 . ?
C04W H04W 0.9900 . ?
C04X C062 1.372(7) . ?
C04X H04X 0.9500 . ?
C04Y C05I 1.535(6) . ?
C04Y H04Y 1.0000 . ?
C04Z C05F 1.380(8) . ?
C04Z C06A 1.395(8) . ?
C04Z H04Z 0.9500 . ?
C050 C06Z 1.380(8) . ?
C050 C05L 1.387(8) . ?
C050 C06G 1.486(6) . ?
C051 C06T 1.372(9) . ?
C051 C05Y 1.391(10) . ?
C051 H051 0.9500 . ?
C052 C05J 1.514(7) . ?
C052 C05M 1.522(6) . ?
C052 H05K 0.9900 . ?
C052 H05M 0.9900 . ?
C053 C05H 1.464(8) . ?
C053 H053 0.9500 . ?
C054 C07N 1.399(8) . ?
C055 H05G 0.9900 . ?
C055 H05H 0.9900 . ?
C056 C06F 1.394(8) . ?
C057 C05Q 1.516(7) . ?
C057 C06L 1.526(8) . ?
C057 H057 1.0000 . ?
C058 H058 0.9500 . ?
C059 C05P 1.520(7) . ?
C059 H05A 0.9900 . ?
C059 H05B 0.9900 . ?
C05A C06M 1.531(7) . ?
C05A H05N 1.0000 . ?
C05B C06P 1.394(8) . ?
C05B H5AA 0.9500 . ?
C05C H05C 0.9900 . ?
C05C H05D 0.9900 . ?
C05D C067 1.381(8) . ?
C05D C05H 1.382(8) . ?
C05D H05I 0.9500 . ?
C05E H05O 0.9500 . ?
C05F H05J 0.9500 . ?
C05G C06O 1.525(6) . ?
C05G H6AA 0.9900 . ?
C05G H 0.9900 . ?
C05H C06W 1.384(8) . ?
C05I C06V 1.529(7) . ?
C05I H7AA 0.9900 . ?
C05I HA 0.9900 . ?
C05J C06C 1.515(7) . ?
C05J H05P 0.9900 . ?
C05J H05S 0.9900 . ?
C05K H05X 0.9900 . ?
C05K H05Y 0.9900 . ?
C05L C05R 1.386(7) . ?
C05L H05L 0.9500 . ?
C05M H05Z 1.0000 . ?
C05N C06C 1.538(7) . ?
C05N H05 0.9900 . ?
C05N HB 0.9900 . ?
C05O H0AA 0.9500 . ?
C05P H05E 0.9900 . ?
C05P H05F 0.9900 . ?
C05Q H05Q 1.0000 . ?
C05R H05R 0.9500 . ?
C05S C076 1.524(9) . ?
C05S H1AA 0.9900 . ?
C05S HC 0.9900 . ?
C05T C06Y 1.379(9) . ?
C05T H05T 0.9500 . ?
C05U C06J 1.545(6) . ?
C05U H05U 1.0000 . ?
C05V H05V 1.0000 . ?
C05W C072 1.528(7) . ?
C05W H05W 1.0000 . ?
C05X H2AA 0.9500 . ?
C05Y C07J 1.371(12) . ?
C05Y C084 1.435(14) . ?
C060 H060 0.9500 . ?
C061 C07N 1.385(8) . ?
C061 H061 0.9500 . ?
C062 C06G 1.399(7) . ?
C062 H062 0.9500 . ?
C063 C07I 1.392(8) . ?
C063 H063 0.9500 . ?
C064 H064 0.9500 . ?
C065 C06I 1.507(7) . ?
C065 H06E 0.9900 . ?
C065 H06F 0.9900 . ?
C066 H066 0.9500 . ?
C067 C077 1.391(8) . ?
C067 H067 0.9500 . ?
C068 C06K 1.540(7) . ?
C068 H06U 0.9900 . ?
C068 H06V 0.9900 . ?
C069 H069 0.9500 . ?
C06A C07I 1.391(8) . ?
C06B C07D 1.378(11) . ?
C06B C070 1.405(9) . ?
C06B H2BA 0.9500 . ?
C06C H06O 0.9900 . ?
C06C H06P 0.9900 . ?
C06D H06Y 0.9500 . ?
C06E H06G 1.0000 . ?
C06F H06Q 0.9500 . ?
C06H C06R 1.394(7) . ?
C06H H06H 0.9500 . ?
C06I C075 1.518(8) . ?
C06I H06I 0.9900 . ?
C06I H06J 0.9900 . ?
C06J H06K 0.9900 . ?
C06J H06L 0.9900 . ?
C06K H06 0.9900 . ?
C06K HD 0.9900 . ?
C06L C07Q 1.526(8) . ?
C06L H06A 0.9900 . ?
C06L H06B 0.9900 . ?
C06M C076 1.534(8) . ?
C06M H06S 0.9900 . ?
C06M H06T 0.9900 . ?
C06N C079 1.522(9) . ?
C06N H06M 0.9900 . ?
C06N H06N 0.9900 . ?
C06O H8AA 0.9900 . ?
C06O HE 0.9900 . ?
C06P H9AA 0.9500 . ?
C06Q H0BA 0.9500 . ?
C06R H06R 0.9500 . ?
C06S C07C 1.379(9) . ?
C06S C070 1.381(9) . ?
C06S H3BA 0.9500 . ?
C06T C07O 1.381(10) . ?
C06T C07K 1.525(10) . ?
C06U C07Q 1.501(10) . ?
C06U H06C 0.9900 . ?
C06U H06D 0.9900 . ?
C06V H1BA 0.9900 . ?
C06V HF 0.9900 . ?
C06W C074 1.389(9) . ?
C06W H06W 0.9500 . ?
C06X C073 1.374(8) . ?
C06X C071 1.384(8) . ?
C06X H06X 0.9500 . ?
C06Y C07M 1.395(11) . ?
C06Y C071 1.506(8) . ?
C06Z C078 1.373(8) . ?
C06Z H06Z 0.9500 . ?
C070 C07F 1.496(9) . ?
C071 C07Y 1.387(10) . ?
C072 C075 1.528(9) . ?
C072 H07C 0.9900 . ?
C072 H07D 0.9900 . ?
C073 C07R 1.397(9) . ?
C073 H073 0.9500 . ?
C074 C077 1.406(8) . ?
C074 H074 0.9500 . ?
C075 H07E 0.9900 . ?
C075 H07F 0.9900 . ?
C076 H07N 0.9900 . ?
C076 H07O 0.9900 . ?
C078 H078 0.9500 . ?
C079 C07B 1.540(8) . ?
C079 H07G 0.9900 . ?
C079 H07H 0.9900 . ?
C07A C07U 1.358(11) . ?
C07A C07E 1.403(11) . ?
C07A C07S 1.507(12) . ?
C07B H07I 0.9900 . ?
C07B H07J 0.9900 . ?
C07C C07H 1.386(10) . ?
C07C C07V 1.508(11) . ?
C07D C07H 1.376(12) . ?
C07D H07X 0.9500 . ?
C07E C07W 1.405(11) . ?
C07E H5BA 0.9500 . ?
C07F H07Z 0.9800 . ?
C07F HG 0.9800 . ?
C07F HH 0.9800 . ?
C07G C07J 1.386(12) . ?
C07G C07O 1.411(11) . ?
C07G H07R 0.9500 . ?
C07H H07 0.9500 . ?
C07I H07K 0.9500 . ?
C07J H07S 0.9500 . ?
C07K H07T 0.9800 . ?
C07K H07U 0.9800 . ?
C07K H07V 0.9800 . ?
C07L C07M 1.394(10) . ?
C07L H07L 0.9500 . ?
C07M H07M 0.9500 . ?
C07N H07Q 0.9500 . ?
C07O H07W 0.9500 . ?
C07P C07R 1.494(8) . ?
C07P H07P 0.9500 . ?
C07Q H07A 0.9900 . ?
C07Q H07B 0.9900 . ?
C07R C080 1.354(11) . ?
C07S H6BA 0.9800 . ?
C07S HI 0.9800 . ?
C07S HJ 0.9800 . ?
C07T C083 1.308(16) . ?
C07T C07W 1.501(16) . ?
C07T H7BA 0.9500 . ?
C07U C083 1.307(15) . ?
C07U H8BA 0.9500 . ?
C07V H4BA 0.9800 . ?
C07V HK 0.9800 . ?
C07V HL 0.9800 . ?
C07W C085 1.464(16) . ?
C07Y C080 1.404(11) . ?
C07Y H07Y 0.9500 . ?
C080 H080 0.9500 . ?
C083 H083 0.9500 . ?
C084 H08A 0.9800 . ?
C084 H08B 0.9800 . ?
C084 H08C 0.9800 . ?
C085 H08D 0.9800 . ?
C085 H08E 0.9800 . ?
C085 H08F 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
C00Q N001 C01M 117.9(4) . . ?
C01E N002 C04J 115.6(4) . . ?
C01C N003 C02W 116.5(4) . . ?
C00O N004 C040 115.3(4) . . ?
C02S N005 C05V 115.9(5) . . ?
C02A N006 C01F 116.1(4) . . ?
C02G N007 C046 116.8(4) . . ?
C04M N008 C05Q 116.1(4) . . ?
C01A N009 C01P 116.5(4) . . ?
C02D N00A C029 117.9(4) . . ?
C03W N00B C00Z 118.2(4) . . ?
C02N N00C C04Y 117.5(4) . . ?
C010 N00D C04L 116.7(4) . . ?
C04E N00E C05W 116.7(4) . . ?
C01V N00F C06E 117.5(5) . . ?
C01B N00G C030 116.4(4) . . ?
C03X N00H C05A 116.2(4) . . ?
C04N N00I C05U 116.9(4) . . ?
C01U N00J C05M 114.9(4) . . ?
C017 N00K C01N 116.4(4) . . ?
C01S N00L C03Q 115.6(4) . . ?
C053 N00M C03G 117.7(5) . . ?
C07P N00N C057 117.3(5) . . ?
N004 C00O C021 124.2(5) . . ?
N004 C00O H00O 117.9 . . ?
C021 C00O H00O 117.9 . . ?
C016 C00P C00U 121.3(4) . . ?
C016 C00P H00P 119.3 . . ?
C00U C00P H00P 119.3 . . ?
N001 C00Q C012 123.3(4) . . ?
N001 C00Q H00Q 118.3 . . ?
C012 C00Q H00Q 118.3 . . ?
C00W C00R C04G 121.0(4) . . ?
C00W C00R H00R 119.5 . . ?
C04G C00R H00R 119.5 . . ?
C04F C00S C05E 118.0(4) . . ?
C04F C00S C01B 119.1(4) . . ?
C05E C00S C01B 122.8(4) . . ?
C035 N00T C048 116.6(5) . . ?
C00P C00U C02E 117.5(4) . . ?
C00P C00U C00Y 119.1(4) . . ?
C02E C00U C00Y 123.3(4) . . ?
C019 C00V C01Q 119.7(5) . . ?
C019 C00V H00V 120.2 . . ?
C01Q C00V H00V 120.2 . . ?
C022 C00W C00R 120.5(4) . . ?
C022 C00W H00W 119.8 . . ?
C00R C00W H00W 119.8 . . ?
C03B C00X C05O 117.4(4) . . ?
C03B C00X C02L 122.2(4) . . ?
C05O C00X C02L 120.4(4) . . ?
C03P C00Y C020 117.5(4) . . ?
C03P C00Y C00U 121.9(4) . . ?
C020 C00Y C00U 120.5(4) . . ?
N00B C00Z C01N 114.3(4) . . ?
N00B C00Z C05G 110.6(4) . . ?
C01N C00Z C05G 111.1(4) . . ?
N00B C00Z H00Z 106.8 . . ?
C01N C00Z H00Z 106.8 . . ?
C05G C00Z H00Z 106.8 . . ?
N00D C010 C03F 122.8(5) . . ?
N00D C010 H010 118.6 . . ?
C03F C010 H010 118.6 . . ?
C01T C011 C02L 121.8(4) . . ?
C01T C011 H011 119.1 . . ?
C02L C011 H011 119.1 . . ?
C04A C012 C02I 118.9(4) . . ?
C04A C012 C00Q 119.6(4) . . ?
C02I C012 C00Q 121.4(4) . . ?
C03M C013 C03Q 111.6(4) . . ?
C03M C013 H01I 109.3 . . ?
C03Q C013 H01I 109.3 . . ?
C03M C013 H01J 109.3 . . ?
C03Q C013 H01J 109.3 . . ?
H01I C013 H01J 108.0 . . ?
C01H C014 C02J 120.1(5) . . ?
C01H C014 H014 119.9 . . ?
C02J C014 H014 119.9 . . ?
C02Z C015 C04U 118.2(4) . . ?
C02Z C015 C02A 119.4(4) . . ?
C04U C015 C02A 122.4(4) . . ?
C00P C016 C02K 120.9(4) . . ?
C00P C016 H016 119.6 . . ?
C02K C016 H016 119.6 . . ?
N00K C017 C03J 122.4(5) . . ?
N00K C017 H017 118.8 . . ?
C03J C017 H017 118.8 . . ?
C03D C018 C02U 118.5(4) . . ?
C03D C018 C01S 118.1(4) . . ?
C02U C018 C01S 123.4(4) . . ?
C038 C019 C00V 119.1(4) . . ?
C038 C019 C02N 120.4(4) . . ?
C00V C019 C02N 120.5(4) . . ?
N009 C01A C02J 122.3(5) . . ?
N009 C01A H01N 118.9 . . ?
C02J C01A H01N 118.9 . . ?
N00G C01B C00S 124.4(4) . . ?
N00G C01B H01C 117.8 . . ?
C00S C01B H01C 117.8 . . ?
N003 C01C C02O 122.1(4) . . ?
N003 C01C H01D 118.9 . . ?
C02O C01C H01D 118.9 . . ?
C020 C01D C02O 120.9(4) . . ?
C020 C01D H01G 119.6 . . ?
C02O C01D H01G 119.6 . . ?
N002 C01E C039 123.0(4) . . ?
N002 C01E H01E 118.5 . . ?
C039 C01E H01E 118.5 . . ?
N006 C01F C027 110.4(4) . . ?
N006 C01F C01M 109.9(3) . . ?
C027 C01F C01M 110.1(4) . . ?
N006 C01F H01F 108.8 . . ?
C027 C01F H01F 108.8 . . ?
C01M C01F H01F 108.8 . . ?
C02E C01G C02K 120.1(4) . . ?
C02E C01G H01H 120.0 . . ?
C02K C01G H01H 120.0 . . ?
C014 C01H C03K 121.7(5) . . ?
C014 C01H H01O 119.1 . . ?
C03K C01H H01O 119.1 . . ?
C038 C01I C01J 120.4(5) . . ?
C038 C01I H01P 119.8 . . ?
C01J C01I H01P 119.8 . . ?
C01Q C01J C01I 118.4(4) . . ?
C01Q C01J C033 120.4(4) . . ?
C01I C01J C033 121.2(5) . . ?
C02Z C01K C05Z 121.4(5) . . ?
C02Z C01K H01K 119.3 . . ?
C05Z C01K H01K 119.3 . . ?
C044 C01L C02Q 120.9(5) . . ?
C044 C01L H01L 119.6 . . ?
C02Q C01L H01L 119.6 . . ?
N001 C01M C034 110.8(4) . . ?
N001 C01M C01F 108.6(4) . . ?
C034 C01M C01F 110.9(4) . . ?
N001 C01M H01M 108.8 . . ?
C034 C01M H01M 108.8 . . ?
C01F C01M H01M 108.8 . . ?
N00K C01N C00Z 110.4(4) . . ?
N00K C01N C047 107.1(4) . . ?
C00Z C01N C047 110.0(4) . . ?
N00K C01N H01Q 109.8 . . ?
C00Z C01N H01Q 109.8 . . ?
C047 C01N H01Q 109.8 . . ?
C041 C01O C02U 121.6(5) . . ?
C041 C01O H01S 119.2 . . ?
C02U C01O H01S 119.2 . . ?
N009 C01P C04W 109.6(4) . . ?
N009 C01P C04Y 108.5(4) . . ?
C04W C01P C04Y 110.6(4) . . ?
N009 C01P H01W 109.3 . . ?
C04W C01P H01W 109.3 . . ?
C04Y C01P H01W 109.3 . . ?
C01J C01Q C00V 121.7(5) . . ?
C01J C01Q H01X 119.2 . . ?
C00V C01Q H01X 119.2 . . ?
C02R C01R C02L 121.5(4) . . ?
C02R C01R H01R 119.3 . . ?
C02L C01R H01R 119.3 . . ?
N00L C01S C018 124.9(4) . . ?
N00L C01S H01Y 117.6 . . ?
C018 C01S H01Y 117.6 . . ?
C011 C01T C04S 120.2(4) . . ?
C011 C01T H01T 119.9 . . ?
C04S C01T H01T 119.9 . . ?
N00J C01U C02K 124.6(4) . . ?
N00J C01U H01U 117.7 . . ?
C02K C01U H01U 117.7 . . ?
N00F C01V C01X 122.6(5) . . ?
N00F C01V H01V 118.7 . . ?
C01X C01V H01V 118.7 . . ?
C06D C01W C054 121.0(5) . . ?
C06D C01W H01Z 119.5 . . ?
C054 C01W H01Z 119.5 . . ?
C03I C01X C04X 118.5(5) . . ?
C03I C01X C01V 119.6(5) . . ?
C04X C01X C01V 121.8(5) . . ?
C05C C01Y C027 111.1(4) . . ?
C05C C01Y H01A 109.4 . . ?
C027 C01Y H01A 109.4 . . ?
C05C C01Y H01B 109.4 . . ?
C027 C01Y H01B 109.4 . . ?
H01A C01Y H01B 108.0 . . ?
C04I C01Z C03S 120.6(5) . . ?
C04I C01Z H01 119.7 . . ?
C03S C01Z H01 119.7 . . ?
C01D C020 C00Y 121.4(4) . . ?
C01D C020 H020 119.3 . . ?
C00Y C020 H020 119.3 . . ?
C05X C021 C03Z 118.6(5) . . ?
C05X C021 C00O 124.2(5) . . ?
C03Z C021 C00O 117.2(5) . . ?
C00W C022 C024 119.3(4) . . ?
C00W C022 C02G 119.9(4) . . ?
C024 C022 C02G 120.7(4) . . ?
C06F C023 C043 120.3(5) . . ?
C06F C023 H023 119.8 . . ?
C043 C023 H023 119.8 . . ?
C03U C024 C022 119.6(4) . . ?
C03U C024 H024 120.2 . . ?
C022 C024 H024 120.2 . . ?
C02H C025 C05K 111.3(4) . . ?
C02H C025 H02J 109.4 . . ?
C05K C025 H02J 109.4 . . ?
C02H C025 H02K 109.4 . . ?
C05K C025 H02K 109.4 . . ?
H02J C025 H02K 108.0 . . ?
C02M C026 C02B 119.9(4) . . ?
C02M C026 H026 120.1 . . ?
C02B C026 H026 120.1 . . ?
C01F C027 C01Y 111.2(4) . . ?
C01F C027 H02A 109.4 . . ?
C01Y C027 H02A 109.4 . . ?
C01F C027 H02B 109.4 . . ?
C01Y C027 H02B 109.4 . . ?
H02A C027 H02B 108.0 . . ?
C02V C028 C04I 119.6(4) . . ?
C02V C028 H028 120.2 . . ?
C04I C028 H028 120.2 . . ?
N00A C029 C02W 109.1(4) . . ?
N00A C029 C02H 109.1(4) . . ?
C02W C029 C02H 109.6(4) . . ?
N00A C029 H029 109.7 . . ?
C02W C029 H029 109.7 . . ?
C02H C029 H029 109.7 . . ?
N006 C02A C015 122.9(4) . . ?
N006 C02A H02C 118.6 . . ?
C015 C02A H02C 118.6 . . ?
C039 C02B C026 121.0(4) . . ?
C039 C02B H02D 119.5 . . ?
C026 C02B H02D 119.5 . . ?
C04D C02C C02M 120.8(4) . . ?
C04D C02C H02E 119.6 . . ?
C02M C02C H02E 119.6 . . ?
N00A C02D C04S 121.8(4) . . ?
N00A C02D H02L 119.1 . . ?
C04S C02D H02L 119.1 . . ?
C01G C02E C00U 121.3(4) . . ?
C01G C02E H02M 119.3 . . ?
C00U C02E H02M 119.3 . . ?
C046 C02F C055 111.1(4) . . ?
C046 C02F H02F 109.4 . . ?
C055 C02F H02F 109.4 . . ?
C046 C02F H02G 109.4 . . ?
C055 C02F H02G 109.4 . . ?
H02F C02F H02G 108.0 . . ?
N007 C02G C022 124.0(4) . . ?
N007 C02G H02H 118.0 . . ?
C022 C02G H02H 118.0 . . ?
C025 C02H C029 112.1(4) . . ?
C025 C02H H02N 109.2 . . ?
C029 C02H H02N 109.2 . . ?
C025 C02H H02O 109.2 . . ?
C029 C02H H02O 109.2 . . ?
H02N C02H H02O 107.9 . . ?
C04Q C02I C012 119.9(4) . . ?
C04Q C02I H02I 120.1 . . ?
C012 C02I H02I 120.1 . . ?
C04T C02J C014 118.9(4) . . ?
C04T C02J C01A 119.4(4) . . ?
C014 C02J C01A 121.7(4) . . ?
C016 C02K C01G 118.9(4) . . ?
C016 C02K C01U 117.6(4) . . ?
C01G C02K C01U 123.5(4) . . ?
C01R C02L C011 117.1(4) . . ?
C01R C02L C00X 122.4(4) . . ?
C011 C02L C00X 120.4(4) . . ?
C026 C02M C02C 118.9(4) . . ?
C026 C02M C04G 120.3(4) . . ?
C02C C02M C04G 120.9(4) . . ?
N00C C02N C019 121.5(4) . . ?
N00C C02N H02T 119.2 . . ?
C019 C02N H02T 119.2 . . ?
C01D C02O C031 118.0(4) . . ?
C01D C02O C01C 121.4(4) . . ?
C031 C02O C01C 120.5(4) . . ?
C03D C02P C041 120.7(5) . . ?
C03D C02P H02U 119.6 . . ?
C041 C02P H02U 119.6 . . ?
C01L C02Q C064 117.9(4) . . ?
C01L C02Q C05Z 121.6(5) . . ?
C064 C02Q C05Z 120.5(4) . . ?
C01R C02R C04S 120.8(4) . . ?
C01R C02R H02R 119.6 . . ?
C04S C02R H02R 119.6 . . ?
N005 C02S C04C 122.3(6) . . ?
N005 C02S H02S 118.8 . . ?
C04C C02S H02S 118.8 . . ?
C05K C02T C02W 110.8(4) . . ?
C05K C02T H02P 109.5 . . ?
C02W C02T H02P 109.5 . . ?
C05K C02T H02Q 109.5 . . ?
C02W C02T H02Q 109.5 . . ?
H02P C02T H02Q 108.1 . . ?
C018 C02U C01O 120.0(4) . . ?
C018 C02U H02V 120.0 . . ?
C01O C02U H02V 120.0 . . ?
C028 C02V C033 122.3(4) . . ?
C028 C02V H02X 118.9 . . ?
C033 C02V H02X 118.9 . . ?
N003 C02W C029 109.5(4) . . ?
N003 C02W C02T 109.4(4) . . ?
C029 C02W C02T 109.5(4) . . ?
N003 C02W H02W 109.5 . . ?
C029 C02W H02W 109.5 . . ?
C02T C02W H02W 109.5 . . ?
C04B C02X C06R 118.4(4) . . ?
C04B C02X C03R 120.5(4) . . ?
C06R C02X C03R 121.1(4) . . ?
C064 C02Y C03F 121.0(5) . . ?
C064 C02Y H02Y 119.5 . . ?
C03F C02Y H02Y 119.5 . . ?
C01K C02Z C015 120.9(5) . . ?
C01K C02Z H02Z 119.6 . . ?
C015 C02Z H02Z 119.6 . . ?
N00G C030 C03H 111.3(4) . . ?
N00G C030 C05A 109.8(4) . . ?
C03H C030 C05A 110.2(4) . . ?
N00G C030 H030 108.5 . . ?
C03H C030 H030 108.5 . . ?
C05A C030 H030 108.5 . . ?
C03P C031 C02O 120.9(4) . . ?
C03P C031 H031 119.5 . . ?
C02O C031 H031 119.5 . . ?
C058 C032 C03L 118.6(5) . . ?
C058 C032 C043 120.0(5) . . ?
C03L C032 C043 121.4(5) . . ?
C03S C033 C02V 117.9(4) . . ?
C03S C033 C01J 121.4(4) . . ?
C02V C033 C01J 120.7(4) . . ?
C01M C034 C05C 111.4(4) . . ?
C01M C034 H03A 109.4 . . ?
C05C C034 H03A 109.4 . . ?
C01M C034 H03B 109.4 . . ?
C05C C034 H03B 109.4 . . ?
H03A C034 H03B 108.0 . . ?
N00T C035 C04O 122.9(5) . . ?
N00T C035 H035 118.5 . . ?
C04O C035 H035 118.5 . . ?
C04U C036 C05Z 121.6(5) . . ?
C04U C036 H036 119.2 . . ?
C05Z C036 H036 119.2 . . ?
C03Y C037 C05V 110.9(4) . . ?
C03Y C037 H03C 109.5 . . ?
C05V C037 H03C 109.5 . . ?
C03Y C037 H03D 109.5 . . ?
C05V C037 H03D 109.5 . . ?
H03C C037 H03D 108.0 . . ?
C019 C038 C01I 120.8(4) . . ?
C019 C038 H038 119.6 . . ?
C01I C038 H038 119.6 . . ?
C02B C039 C04D 119.4(4) . . ?
C02B C039 C01E 119.2(4) . . ?
C04D C039 C01E 121.3(4) . . ?
C04C C03A C05T 121.4(6) . . ?
C04C C03A H03E 119.3 . . ?
C05T C03A H03E 119.3 . . ?
C05E C03B C00X 121.6(5) . . ?
C05E C03B H03N 119.2 . . ?
C00X C03B H03N 119.2 . . ?
C06E C03C C07B 111.6(5) . . ?
C06E C03C H03J 109.3 . . ?
C07B C03C H03J 109.3 . . ?
C06E C03C H03K 109.3 . . ?
C07B C03C H03K 109.3 . . ?
H03J C03C H03K 108.0 . . ?
C02P C03D C018 121.3(5) . . ?
C02P C03D H03V 119.4 . . ?
C018 C03D H03V 119.4 . . ?
C02Y C03F C044 118.5(4) . . ?
C02Y C03F C010 119.6(5) . . ?
C044 C03F C010 121.9(4) . . ?
N00M C03G C06N 106.8(5) . . ?
N00M C03G C06E 109.0(4) . . ?
C06N C03G C06E 110.8(4) . . ?
N00M C03G H03L 110.0 . . ?
C06N C03G H03L 110.0 . . ?
C06E C03G H03L 110.0 . . ?
C05S C03H C030 111.0(4) . . ?
C05S C03H H03P 109.4 . . ?
C030 C03H H03P 109.4 . . ?
C05S C03H H03Q 109.4 . . ?
C030 C03H H03Q 109.4 . . ?
H03P C03H H03Q 108.0 . . ?
C04V C03I C01X 121.1(5) . . ?
C04V C03I H03M 119.5 . . ?
C01X C03I H03M 119.5 . . ?
C05B C03J C045 118.9(5) . . ?
C05B C03J C017 119.6(5) . . ?
C045 C03J C017 121.4(5) . . ?
C01H C03K C069 117.6(4) . . ?
C01H C03K C041 121.2(4) . . ?
C069 C03K C041 121.2(4) . . ?
C05X C03L C032 120.6(5) . . ?
C05X C03L H03R 119.7 . . ?
C032 C03L H03R 119.7 . . ?
C013 C03M C06K 111.4(5) . . ?
C013 C03M H03W 109.3 . . ?
C06K C03M H03W 109.3 . . ?
C013 C03M H03Y 109.3 . . ?
C06K C03M H03Y 109.3 . . ?
H03W C03M H03Y 108.0 . . ?
C060 C03N C056 120.7(5) . . ?
C060 C03N H03S 119.6 . . ?
C056 C03N H03S 119.6 . . ?
C04A C03O C03R 120.4(5) . . ?
C04A C03O H03O 119.8 . . ?
C03R C03O H03O 119.8 . . ?
C031 C03P C00Y 121.2(4) . . ?
C031 C03P H03T 119.4 . . ?
C00Y C03P H03T 119.4 . . ?
N00L C03Q C013 110.1(4) . . ?
N00L C03Q C048 109.6(4) . . ?
C013 C03Q C048 110.4(4) . . ?
N00L C03Q H03 108.9 . . ?
C013 C03Q H03 108.9 . . ?
C048 C03Q H03 108.9 . . ?
C04Q C03R C03O 118.1(4) . . ?
C04Q C03R C02X 121.1(4) . . ?
C03O C03R C02X 120.8(4) . . ?
C033 C03S C01Z 120.5(5) . . ?
C033 C03S H3AA 119.7 . . ?
C01Z C03S H3AA 119.7 . . ?
C06U C03T C05Q 111.4(4) . . ?
C06U C03T H03F 109.4 . . ?
C05Q C03T H03F 109.4 . . ?
C06U C03T H03G 109.4 . . ?
C05Q C03T H03G 109.4 . . ?
H03F C03T H03G 108.0 . . ?
C024 C03U C04G 121.7(4) . . ?
C024 C03U H03U 119.1 . . ?
C04G C03U H03U 119.1 . . ?
C05F C03V C063 117.2(5) . . ?
C05F C03V C077 122.5(5) . . ?
C063 C03V C077 120.2(5) . . ?
N00B C03W C04I 121.5(4) . . ?
N00B C03W H4AA 119.3 . . ?
C04I C03W H4AA 119.3 . . ?
N00H C03X C056 123.1(5) . . ?
N00H C03X H03X 118.4 . . ?
C056 C03X H03X 118.4 . . ?
C059 C03Y C037 111.2(4) . . ?
C059 C03Y H03H 109.4 . . ?
C037 C03Y H03H 109.4 . . ?
C059 C03Y H03I 109.4 . . ?
C037 C03Y H03I 109.4 . . ?
H03H C03Y H03I 108.0 . . ?
C058 C03Z C021 121.1(5) . . ?
C058 C03Z H03Z 119.4 . . ?
C021 C03Z H03Z 119.4 . . ?
N004 C040 C05N 109.5(4) . . ?
N004 C040 C05M 109.7(4) . . ?
C05N C040 C05M 109.1(4) . . ?
N004 C040 H040 109.5 . . ?
C05N C040 H040 109.5 . . ?
C05M C040 H040 109.5 . . ?
C01O C041 C02P 117.8(4) . . ?
C01O C041 C03K 122.9(4) . . ?
C02P C041 C03K 119.3(4) . . ?
C06P C042 C06Q 118.7(5) . . ?
C06P C042 C054 120.7(5) . . ?
C06Q C042 C054 120.4(5) . . ?
C060 C043 C023 117.8(5) . . ?
C060 C043 C032 121.0(5) . . ?
C023 C043 C032 121.2(5) . . ?
C01L C044 C03F 120.7(5) . . ?
C01L C044 H044 119.7 . . ?
C03F C044 H044 119.7 . . ?
C06Q C045 C03J 121.1(5) . . ?
C06Q C045 H045 119.4 . . ?
C03J C045 H045 119.4 . . ?
N007 C046 C02F 110.0(4) . . ?
N007 C046 C05U 109.2(4) . . ?
C02F C046 C05U 111.2(4) . . ?
N007 C046 H046 108.8 . . ?
C02F C046 H046 108.8 . . ?
C05U C046 H046 108.8 . . ?
C049 C047 C01N 112.3(4) . . ?
C049 C047 H04H 109.2 . . ?
C01N C047 H04H 109.2 . . ?
C049 C047 H04I 109.2 . . ?
C01N C047 H04I 109.2 . . ?
H04H C047 H04I 107.9 . . ?
N00T C048 C068 109.5(4) . . ?
N00T C048 C03Q 108.8(4) . . ?
C068 C048 C03Q 111.3(4) . . ?
N00T C048 H048 109.1 . . ?
C068 C048 H048 109.1 . . ?
C03Q C048 H048 109.1 . . ?
C06O C049 C047 112.3(4) . . ?
C06O C049 H04K 109.1 . . ?
C047 C049 H04K 109.1 . . ?
C06O C049 H04O 109.1 . . ?
C047 C049 H04O 109.1 . . ?
H04K C049 H04O 107.9 . . ?
C03O C04A C012 120.8(5) . . ?
C03O C04A H04A 119.6 . . ?
C012 C04A H04A 119.6 . . ?
C02X C04B C066 119.8(5) . . ?
C02X C04B H04B 120.1 . . ?
C066 C04B H04B 120.1 . . ?
C03A C04C C07L 118.3(6) . . ?
C03A C04C C02S 123.6(6) . . ?
C07L C04C C02S 118.1(7) . . ?
C02C C04D C039 120.1(4) . . ?
C02C C04D H04D 120.0 . . ?
C039 C04D H04D 120.0 . . ?
N00E C04E C06A 124.1(5) . . ?
N00E C04E H04E 118.0 . . ?
C06A C04E H04E 118.0 . . ?
C00S C04F C05O 121.3(5) . . ?
C00S C04F H04G 119.4 . . ?
C05O C04F H04G 119.4 . . ?
C03U C04G C00R 117.8(4) . . ?
C03U C04G C02M 120.8(4) . . ?
C00R C04G C02M 121.4(4) . . ?
C04W C04H C06V 110.2(4) . . ?
C04W C04H H04P 109.6 . . ?
C06V C04H H04P 109.6 . . ?
C04W C04H H04R 109.6 . . ?
C06V C04H H04R 109.6 . . ?
H04P C04H H04R 108.1 . . ?
C01Z C04I C028 119.1(4) . . ?
C01Z C04I C03W 119.6(4) . . ?
C028 C04I C03W 121.2(5) . . ?
N002 C04J C05W 110.4(4) . . ?
N002 C04J C065 108.1(4) . . ?
C05W C04J C065 111.0(4) . . ?
N002 C04J H04J 109.1 . . ?
C05W C04J H04J 109.1 . . ?
C065 C04J H04J 109.1 . . ?
C06H C04K C066 119.5(4) . . ?
C06H C04K C04M 122.3(5) . . ?
C066 C04K C04M 118.2(5) . . ?
N00D C04L C05P 108.8(4) . . ?
N00D C04L C05V 108.7(4) . . ?
C05P C04L C05V 110.3(4) . . ?
N00D C04L H04L 109.7 . . ?
C05P C04L H04L 109.7 . . ?
C05V C04L H04L 109.7 . . ?
N008 C04M C04K 125.3(5) . . ?
N008 C04M H04M 117.4 . . ?
C04K C04M H04M 117.4 . . ?
N00I C04N C04R 123.0(5) . . ?
N00I C04N H04N 118.5 . . ?
C04R C04N H04N 118.5 . . ?
C061 C04O C06D 118.9(5) . . ?
C061 C04O C035 123.2(5) . . ?
C06D C04O C035 117.8(5) . . ?
C06J C04P C055 111.7(4) . . ?
C06J C04P H04C 109.3 . . ?
C055 C04P H04C 109.3 . . ?
C06J C04P H04F 109.3 . . ?
C055 C04P H04F 109.3 . . ?
H04C C04P H04F 107.9 . . ?
C02I C04Q C03R 121.8(5) . . ?
C02I C04Q H04Q 119.1 . . ?
C03R C04Q H04Q 119.1 . . ?
C05R C04R C078 117.7(5) . . ?
C05R C04R C04N 121.9(5) . . ?
C078 C04R C04N 120.4(5) . . ?
C01T C04S C02R 118.4(4) . . ?
C01T C04S C02D 120.6(4) . . ?
C02R C04S C02D 120.9(4) . . ?
C069 C04T C02J 121.0(5) . . ?
C069 C04T H04T 119.5 . . ?
C02J C04T H04T 119.5 . . ?
C036 C04U C015 120.6(4) . . ?
C036 C04U H04U 119.7 . . ?
C015 C04U H04U 119.7 . . ?
C03I C04V C06G 120.6(5) . . ?
C03I C04V H04V 119.7 . . ?
C06G C04V H04V 119.7 . . ?
C04H C04W C01P 111.6(4) . . ?
C04H C04W H04S 109.3 . . ?
C01P C04W H04S 109.3 . . ?
C04H C04W H04W 109.3 . . ?
C01P C04W H04W 109.3 . . ?
H04S C04W H04W 108.0 . . ?
C062 C04X C01X 120.1(5) . . ?
C062 C04X H04X 120.0 . . ?
C01X C04X H04X 120.0 . . ?
N00C C04Y C01P 108.1(4) . . ?
N00C C04Y C05I 109.7(4) . . ?
C01P C04Y C05I 110.7(4) . . ?
N00C C04Y H04Y 109.4 . . ?
C01P C04Y H04Y 109.4 . . ?
C05I C04Y H04Y 109.4 . . ?
C05F C04Z C06A 120.4(5) . . ?
C05F C04Z H04Z 119.8 . . ?
C06A C04Z H04Z 119.8 . . ?
C06Z C050 C05L 117.5(5) . . ?
C06Z C050 C06G 121.4(5) . . ?
C05L C050 C06G 121.1(5) . . ?
C06T C051 C05Y 121.9(7) . . ?
C06T C051 H051 119.1 . . ?
C05Y C051 H051 119.1 . . ?
C05J C052 C05M 111.7(4) . . ?
C05J C052 H05K 109.3 . . ?
C05M C052 H05K 109.3 . . ?
C05J C052 H05M 109.3 . . ?
C05M C052 H05M 109.3 . . ?
H05K C052 H05M 107.9 . . ?
N00M C053 C05H 122.9(5) . . ?
N00M C053 H053 118.6 . . ?
C05H C053 H053 118.6 . . ?
C07N C054 C01W 117.4(5) . . ?
C07N C054 C042 122.8(5) . . ?
C01W C054 C042 119.8(5) . . ?
C04P C055 C02F 110.5(4) . . ?
C04P C055 H05G 109.6 . . ?
C02F C055 H05G 109.6 . . ?
C04P C055 H05H 109.6 . . ?
C02F C055 H05H 109.6 . . ?
H05G C055 H05H 108.1 . . ?
C03N C056 C06F 118.4(5) . . ?
C03N C056 C03X 122.7(5) . . ?
C06F C056 C03X 118.9(5) . . ?
N00N C057 C05Q 109.6(4) . . ?
N00N C057 C06L 110.1(4) . . ?
C05Q C057 C06L 108.4(5) . . ?
N00N C057 H057 109.6 . . ?
C05Q C057 H057 109.6 . . ?
C06L C057 H057 109.6 . . ?
C03Z C058 C032 120.9(5) . . ?
C03Z C058 H058 119.6 . . ?
C032 C058 H058 119.6 . . ?
C03Y C059 C05P 111.5(4) . . ?
C03Y C059 H05A 109.3 . . ?
C05P C059 H05A 109.3 . . ?
C03Y C059 H05B 109.3 . . ?
C05P C059 H05B 109.3 . . ?
H05A C059 H05B 108.0 . . ?
N00H C05A C06M 109.3(4) . . ?
N00H C05A C030 110.0(4) . . ?
C06M C05A C030 108.4(4) . . ?
N00H C05A H05N 109.7 . . ?
C06M C05A H05N 109.7 . . ?
C030 C05A H05N 109.7 . . ?
C03J C05B C06P 120.3(5) . . ?
C03J C05B H5AA 119.9 . . ?
C06P C05B H5AA 119.9 . . ?
C01Y C05C C034 111.8(4) . . ?
C01Y C05C H05C 109.3 . . ?
C034 C05C H05C 109.3 . . ?
C01Y C05C H05D 109.3 . . ?
C034 C05C H05D 109.3 . . ?
H05C C05C H05D 107.9 . . ?
C067 C05D C05H 121.2(6) . . ?
C067 C05D H05I 119.4 . . ?
C05H C05D H05I 119.4 . . ?
C03B C05E C00S 121.0(5) . . ?
C03B C05E H05O 119.5 . . ?
C00S C05E H05O 119.5 . . ?
C04Z C05F C03V 122.2(6) . . ?
C04Z C05F H05J 118.9 . . ?
C03V C05F H05J 118.9 . . ?
C06O C05G C00Z 112.5(4) . . ?
C06O C05G H6AA 109.1 . . ?
C00Z C05G H6AA 109.1 . . ?
C06O C05G H 109.1 . . ?
C00Z C05G H 109.1 . . ?
H6AA C05G H 107.8 . . ?
C05D C05H C06W 118.4(5) . . ?
C05D C05H C053 119.5(5) . . ?
C06W C05H C053 122.0(5) . . ?
C06V C05I C04Y 111.3(4) . . ?
C06V C05I H7AA 109.4 . . ?
C04Y C05I H7AA 109.4 . . ?
C06V C05I HA 109.4 . . ?
C04Y C05I HA 109.4 . . ?
H7AA C05I HA 108.0 . . ?
C052 C05J C06C 111.2(4) . . ?
C052 C05J H05P 109.4 . . ?
C06C C05J H05P 109.4 . . ?
C052 C05J H05S 109.4 . . ?
C06C C05J H05S 109.4 . . ?
H05P C05J H05S 108.0 . . ?
C02T C05K C025 110.7(4) . . ?
C02T C05K H05X 109.5 . . ?
C025 C05K H05X 109.5 . . ?
C02T C05K H05Y 109.5 . . ?
C025 C05K H05Y 109.5 . . ?
H05X C05K H05Y 108.1 . . ?
C05R C05L C050 121.5(5) . . ?
C05R C05L H05L 119.3 . . ?
C050 C05L H05L 119.3 . . ?
N00J C05M C052 109.0(4) . . ?
N00J C05M C040 111.5(4) . . ?
C052 C05M C040 109.6(4) . . ?
N00J C05M H05Z 108.9 . . ?
C052 C05M H05Z 108.9 . . ?
C040 C05M H05Z 108.9 . . ?
C040 C05N C06C 111.6(4) . . ?
C040 C05N H05 109.3 . . ?
C06C C05N H05 109.3 . . ?
C040 C05N HB 109.3 . . ?
C06C C05N HB 109.3 . . ?
H05 C05N HB 108.0 . . ?
C04F C05O C00X 120.8(5) . . ?
C04F C05O H0AA 119.6 . . ?
C00X C05O H0AA 119.6 . . ?
C059 C05P C04L 111.4(4) . . ?
C059 C05P H05E 109.3 . . ?
C04L C05P H05E 109.3 . . ?
C059 C05P H05F 109.3 . . ?
C04L C05P H05F 109.3 . . ?
H05E C05P H05F 108.0 . . ?
N008 C05Q C057 110.6(4) . . ?
N008 C05Q C03T 109.6(4) . . ?
C057 C05Q C03T 110.4(4) . . ?
N008 C05Q H05Q 108.7 . . ?
C057 C05Q H05Q 108.7 . . ?
C03T C05Q H05Q 108.7 . . ?
C05L C05R C04R 120.6(5) . . ?
C05L C05R H05R 119.7 . . ?
C04R C05R H05R 119.7 . . ?
C03H C05S C076 111.4(5) . . ?
C03H C05S H1AA 109.3 . . ?
C076 C05S H1AA 109.3 . . ?
C03H C05S HC 109.3 . . ?
C076 C05S HC 109.3 . . ?
H1AA C05S HC 108.0 . . ?
C06Y C05T C03A 120.5(6) . . ?
C06Y C05T H05T 119.8 . . ?
C03A C05T H05T 119.8 . . ?
N00I C05U C046 108.4(4) . . ?
N00I C05U C06J 110.3(4) . . ?
C046 C05U C06J 109.8(4) . . ?
N00I C05U H05U 109.5 . . ?
C046 C05U H05U 109.5 . . ?
C06J C05U H05U 109.5 . . ?
N005 C05V C04L 110.0(4) . . ?
N005 C05V C037 109.2(4) . . ?
C04L C05V C037 110.0(4) . . ?
N005 C05V H05V 109.2 . . ?
C04L C05V H05V 109.2 . . ?
C037 C05V H05V 109.2 . . ?
N00E C05W C04J 109.2(4) . . ?
N00E C05W C072 110.9(4) . . ?
C04J C05W C072 109.6(4) . . ?
N00E C05W H05W 109.1 . . ?
C04J C05W H05W 109.1 . . ?
C072 C05W H05W 109.1 . . ?
C021 C05X C03L 120.3(5) . . ?
C021 C05X H2AA 119.9 . . ?
C03L C05X H2AA 119.9 . . ?
C07J C05Y C051 119.3(7) . . ?
C07J C05Y C084 120.6(9) . . ?
C051 C05Y C084 120.1(9) . . ?
C036 C05Z C01K 117.2(4) . . ?
C036 C05Z C02Q 120.8(4) . . ?
C01K C05Z C02Q 121.9(4) . . ?
C03N C060 C043 121.6(5) . . ?
C03N C060 H060 119.2 . . ?
C043 C060 H060 119.2 . . ?
C04O C061 C07N 121.1(5) . . ?
C04O C061 H061 119.4 . . ?
C07N C061 H061 119.4 . . ?
C04X C062 C06G 122.1(5) . . ?
C04X C062 H062 118.9 . . ?
C06G C062 H062 118.9 . . ?
C07I C063 C03V 121.0(5) . . ?
C07I C063 H063 119.5 . . ?
C03V C063 H063 119.5 . . ?
C02Y C064 C02Q 121.0(5) . . ?
C02Y C064 H064 119.5 . . ?
C02Q C064 H064 119.5 . . ?
C06I C065 C04J 111.2(4) . . ?
C06I C065 H06E 109.4 . . ?
C04J C065 H06E 109.4 . . ?
C06I C065 H06F 109.4 . . ?
C04J C065 H06F 109.4 . . ?
H06E C065 H06F 108.0 . . ?
C04K C066 C04B 121.1(5) . . ?
C04K C066 H066 119.4 . . ?
C04B C066 H066 119.4 . . ?
C05D C067 C077 121.4(5) . . ?
C05D C067 H067 119.3 . . ?
C077 C067 H067 119.3 . . ?
C048 C068 C06K 111.6(4) . . ?
C048 C068 H06U 109.3 . . ?
C06K C068 H06U 109.3 . . ?
C048 C068 H06V 109.3 . . ?
C06K C068 H06V 109.3 . . ?
H06U C068 H06V 108.0 . . ?
C04T C069 C03K 120.6(5) . . ?
C04T C069 H069 119.7 . . ?
C03K C069 H069 119.7 . . ?
C07I C06A C04Z 118.3(5) . . ?
C07I C06A C04E 118.7(5) . . ?
C04Z C06A C04E 122.9(5) . . ?
C07D C06B C070 119.6(7) . . ?
C07D C06B H2BA 120.2 . . ?
C070 C06B H2BA 120.2 . . ?
C05J C06C C05N 110.6(4) . . ?
C05J C06C H06O 109.5 . . ?
C05N C06C H06O 109.5 . . ?
C05J C06C H06P 109.5 . . ?
C05N C06C H06P 109.5 . . ?
H06O C06C H06P 108.1 . . ?
C01W C06D C04O 120.3(5) . . ?
C01W C06D H06Y 119.8 . . ?
C04O C06D H06Y 119.8 . . ?
N00F C06E C03C 107.6(4) . . ?
N00F C06E C03G 109.4(4) . . ?
C03C C06E C03G 110.1(4) . . ?
N00F C06E H06G 109.9 . . ?
C03C C06E H06G 109.9 . . ?
C03G C06E H06G 109.9 . . ?
C023 C06F C056 121.2(5) . . ?
C023 C06F H06Q 119.4 . . ?
C056 C06F H06Q 119.4 . . ?
C062 C06G C04V 117.6(4) . . ?
C062 C06G C050 121.0(5) . . ?
C04V C06G C050 121.3(5) . . ?
C04K C06H C06R 119.8(5) . . ?
C04K C06H H06H 120.1 . . ?
C06R C06H H06H 120.1 . . ?
C065 C06I C075 110.5(4) . . ?
C065 C06I H06I 109.5 . . ?
C075 C06I H06I 109.5 . . ?
C065 C06I H06J 109.5 . . ?
C075 C06I H06J 109.5 . . ?
H06I C06I H06J 108.1 . . ?
C04P C06J C05U 110.6(4) . . ?
C04P C06J H06K 109.5 . . ?
C05U C06J H06K 109.5 . . ?
C04P C06J H06L 109.5 . . ?
C05U C06J H06L 109.5 . . ?
H06K C06J H06L 108.1 . . ?
C03M C06K C068 110.2(4) . . ?
C03M C06K H06 109.6 . . ?
C068 C06K H06 109.6 . . ?
C03M C06K HD 109.6 . . ?
C068 C06K HD 109.6 . . ?
H06 C06K HD 108.1 . . ?
C057 C06L C07Q 111.9(5) . . ?
C057 C06L H06A 109.2 . . ?
C07Q C06L H06A 109.2 . . ?
C057 C06L H06B 109.2 . . ?
C07Q C06L H06B 109.2 . . ?
H06A C06L H06B 107.9 . . ?
C05A C06M C076 111.2(5) . . ?
C05A C06M H06S 109.4 . . ?
C076 C06M H06S 109.4 . . ?
C05A C06M H06T 109.4 . . ?
C076 C06M H06T 109.4 . . ?
H06S C06M H06T 108.0 . . ?
C079 C06N C03G 110.8(5) . . ?
C079 C06N H06M 109.5 . . ?
C03G C06N H06M 109.5 . . ?
C079 C06N H06N 109.5 . . ?
C03G C06N H06N 109.5 . . ?
H06M C06N H06N 108.1 . . ?
C049 C06O C05G 110.7(4) . . ?
C049 C06O H8AA 109.5 . . ?
C05G C06O H8AA 109.5 . . ?
C049 C06O HE 109.5 . . ?
C05G C06O HE 109.5 . . ?
H8AA C06O HE 108.1 . . ?
C042 C06P C05B 120.8(5) . . ?
C042 C06P H9AA 119.6 . . ?
C05B C06P H9AA 119.6 . . ?
C045 C06Q C042 120.2(5) . . ?
C045 C06Q H0BA 119.9 . . ?
C042 C06Q H0BA 119.9 . . ?
C06H C06R C02X 121.4(5) . . ?
C06H C06R H06R 119.3 . . ?
C02X C06R H06R 119.3 . . ?
C07C C06S C070 123.0(6) . . ?
C07C C06S H3BA 118.5 . . ?
C070 C06S H3BA 118.5 . . ?
C051 C06T C07O 118.1(7) . . ?
C051 C06T C07K 120.6(7) . . ?
C07O C06T C07K 121.4(7) . . ?
C07Q C06U C03T 110.9(5) . . ?
C07Q C06U H06C 109.5 . . ?
C03T C06U H06C 109.5 . . ?
C07Q C06U H06D 109.5 . . ?
C03T C06U H06D 109.5 . . ?
H06C C06U H06D 108.0 . . ?
C04H C06V C05I 110.8(4) . . ?
C04H C06V H1BA 109.5 . . ?
C05I C06V H1BA 109.5 . . ?
C04H C06V HF 109.5 . . ?
C05I C06V HF 109.5 . . ?
H1BA C06V HF 108.1 . . ?
C05H C06W C074 120.4(6) . . ?
C05H C06W H06W 119.8 . . ?
C074 C06W H06W 119.8 . . ?
C073 C06X C071 122.6(6) . . ?
C073 C06X H06X 118.7 . . ?
C071 C06X H06X 118.7 . . ?
C05T C06Y C07M 118.6(5) . . ?
C05T C06Y C071 121.2(6) . . ?
C07M C06Y C071 120.1(6) . . ?
C078 C06Z C050 121.9(5) . . ?
C078 C06Z H06Z 119.0 . . ?
C050 C06Z H06Z 119.0 . . ?
C06S C070 C06B 117.7(6) . . ?
C06S C070 C07F 120.8(6) . . ?
C06B C070 C07F 121.5(6) . . ?
C06X C071 C07Y 117.1(6) . . ?
C06X C071 C06Y 121.1(6) . . ?
C07Y C071 C06Y 121.8(6) . . ?
C075 C072 C05W 111.8(5) . . ?
C075 C072 H07C 109.3 . . ?
C05W C072 H07C 109.3 . . ?
C075 C072 H07D 109.3 . . ?
C05W C072 H07D 109.3 . . ?
H07C C072 H07D 107.9 . . ?
C06X C073 C07R 119.4(6) . . ?
C06X C073 H073 120.3 . . ?
C07R C073 H073 120.3 . . ?
C06W C074 C077 121.4(6) . . ?
C06W C074 H074 119.3 . . ?
C077 C074 H074 119.3 . . ?
C06I C075 C072 111.2(5) . . ?
C06I C075 H07E 109.4 . . ?
C072 C075 H07E 109.4 . . ?
C06I C075 H07F 109.4 . . ?
C072 C075 H07F 109.4 . . ?
H07E C075 H07F 108.0 . . ?
C05S C076 C06M 111.3(4) . . ?
C05S C076 H07N 109.4 . . ?
C06M C076 H07N 109.4 . . ?
C05S C076 H07O 109.4 . . ?
C06M C076 H07O 109.4 . . ?
H07N C076 H07O 108.0 . . ?
C067 C077 C074 116.8(5) . . ?
C067 C077 C03V 121.3(5) . . ?
C074 C077 C03V 121.9(5) . . ?
C06Z C078 C04R 120.7(6) . . ?
C06Z C078 H078 119.6 . . ?
C04R C078 H078 119.6 . . ?
C06N C079 C07B 110.7(5) . . ?
C06N C079 H07G 109.5 . . ?
C07B C079 H07G 109.5 . . ?
C06N C079 H07H 109.5 . . ?
C07B C079 H07H 109.5 . . ?
H07G C079 H07H 108.1 . . ?
C07U C07A C07E 122.7(8) . . ?
C07U C07A C07S 118.7(9) . . ?
C07E C07A C07S 118.5(7) . . ?
C079 C07B C03C 108.3(5) . . ?
C079 C07B H07I 110.0 . . ?
C03C C07B H07I 110.0 . . ?
C079 C07B H07J 110.0 . . ?
C03C C07B H07J 110.0 . . ?
H07I C07B H07J 108.4 . . ?
C06S C07C C07H 118.3(7) . . ?
C06S C07C C07V 120.1(7) . . ?
C07H C07C C07V 121.7(7) . . ?
C07H C07D C06B 121.4(6) . . ?
C07H C07D H07X 119.3 . . ?
C06B C07D H07X 119.3 . . ?
C07A C07E C07W 117.5(9) . . ?
C07A C07E H5BA 121.3 . . ?
C07W C07E H5BA 121.3 . . ?
C070 C07F H07Z 109.5 . . ?
C070 C07F HG 109.5 . . ?
H07Z C07F HG 109.5 . . ?
C070 C07F HH 109.5 . . ?
H07Z C07F HH 109.5 . . ?
HG C07F HH 109.5 . . ?
C07J C07G C07O 117.9(8) . . ?
C07J C07G H07R 121.0 . . ?
C07O C07G H07R 121.0 . . ?
C07D C07H C07C 120.0(6) . . ?
C07D C07H H07 120.0 . . ?
C07C C07H H07 120.0 . . ?
C06A C07I C063 120.9(6) . . ?
C06A C07I H07K 119.6 . . ?
C063 C07I H07K 119.6 . . ?
C05Y C07J C07G 121.1(7) . . ?
C05Y C07J H07S 119.4 . . ?
C07G C07J H07S 119.4 . . ?
C06T C07K H07T 109.5 . . ?
C06T C07K H07U 109.5 . . ?
H07T C07K H07U 109.5 . . ?
C06T C07K H07V 109.5 . . ?
H07T C07K H07V 109.5 . . ?
H07U C07K H07V 109.5 . . ?
C07M C07L C04C 119.2(8) . . ?
C07M C07L H07L 120.4 . . ?
C04C C07L H07L 120.4 . . ?
C07L C07M C06Y 121.7(7) . . ?
C07L C07M H07M 119.1 . . ?
C06Y C07M H07M 119.1 . . ?
C061 C07N C054 121.1(5) . . ?
C061 C07N H07Q 119.4 . . ?
C054 C07N H07Q 119.4 . . ?
C06T C07O C07G 121.7(7) . . ?
C06T C07O H07W 119.1 . . ?
C07G C07O H07W 119.1 . . ?
N00N C07P C07R 123.9(6) . . ?
N00N C07P H07P 118.0 . . ?
C07R C07P H07P 118.0 . . ?
C06U C07Q C06L 112.3(5) . . ?
C06U C07Q H07A 109.1 . . ?
C06L C07Q H07A 109.1 . . ?
C06U C07Q H07B 109.1 . . ?
C06L C07Q H07B 109.1 . . ?
H07A C07Q H07B 107.9 . . ?
C080 C07R C073 119.2(6) . . ?
C080 C07R C07P 120.1(6) . . ?
C073 C07R C07P 120.5(6) . . ?
C07A C07S H6BA 109.5 . . ?
C07A C07S HI 109.5 . . ?
H6BA C07S HI 109.5 . . ?
C07A C07S HJ 109.5 . . ?
H6BA C07S HJ 109.5 . . ?
HI C07S HJ 109.5 . . ?
C083 C07T C07W 121.6(9) . . ?
C083 C07T H7BA 119.2 . . ?
C07W C07T H7BA 119.2 . . ?
C083 C07U C07A 121.0(11) . . ?
C083 C07U H8BA 119.5 . . ?
C07A C07U H8BA 119.5 . . ?
C07C C07V H4BA 109.5 . . ?
C07C C07V HK 109.5 . . ?
H4BA C07V HK 109.5 . . ?
C07C C07V HL 109.5 . . ?
H4BA C07V HL 109.5 . . ?
HK C07V HL 109.5 . . ?
C07E C07W C085 120.8(12) . . ?
C07E C07W C07T 115.3(9) . . ?
C085 C07W C07T 123.8(10) . . ?
C071 C07Y C080 120.6(7) . . ?
C071 C07Y H07Y 119.7 . . ?
C080 C07Y H07Y 119.7 . . ?
C07R C080 C07Y 120.9(7) . . ?
C07R C080 H080 119.5 . . ?
C07Y C080 H080 119.5 . . ?
C07U C083 C07T 121.8(11) . . ?
C07U C083 H083 119.1 . . ?
C07T C083 H083 119.1 . . ?
C05Y C084 H08A 109.5 . . ?
C05Y C084 H08B 109.5 . . ?
H08A C084 H08B 109.5 . . ?
C05Y C084 H08C 109.5 . . ?
H08A C084 H08C 109.5 . . ?
H08B C084 H08C 109.5 . . ?
C07W C085 H08D 109.5 . . ?
C07W C085 H08E 109.5 . . ?
H08D C085 H08E 109.5 . . ?
C07W C085 H08F 109.5 . . ?
H08D C085 H08F 109.5 . . ?
H08E C085 H08F 109.5 . . ?

_refine_diff_density_max         0.056
_refine_diff_density_min         -0.439
_refine_diff_density_rms         0.122

# SQUEEZE RESULTS (APPEND TO CIF)
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 0.034 0.826 -0.267 376.9 57.1
_platon_squeeze_details          
; ?
;
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_MMX@1
_database_code_depnum_ccdc_archive 'CCDC 2091064'
loop_
_audit_author_name
_audit_author_address
'SANTANU CHAND'
;KAUST
India
;
_audit_update_record             
;
2021-06-20 deposited with the CCDC.	2021-08-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C264 H270 N24'
_chemical_formula_weight         3779.02

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_H-M_alt        'P 1'
_space_group_name_Hall           'P 1'

_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'

_cell_length_a                   15.649(8)
_cell_length_b                   19.895(11)
_cell_length_c                   20.237(11)
_cell_angle_alpha                81.409(15)
_cell_angle_beta                 69.174(14)
_cell_angle_gamma                70.838(14)
_cell_volume                     5559(5)
_cell_formula_units_Z            1
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    43402
_cell_measurement_theta_min      2.060
_cell_measurement_theta_max      26.574

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.129
_exptl_crystal_F_000             2022
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_exptl_absorpt_coefficient_mu    0.066
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.949
_exptl_absorpt_correction_T_max  0.965
_exptl_absorpt_process_details   'SADABS 2.10 (Bruker 2003)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker SMART APEX'
_diffrn_measurement_method       /w-scans
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            130098
_diffrn_reflns_av_unetI/netI     0.1882
_diffrn_reflns_av_R_equivalents  0.1431
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.060
_diffrn_reflns_theta_max         26.574
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.935
_diffrn_reflns_point_group_measured_fraction_full 0.952
_reflns_number_total             43402
_reflns_number_gt                17554
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.899
_reflns_Friedel_fraction_max     0.885
_reflns_Friedel_fraction_full    0.909

_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       'SMART 5.628 (Bruker, 2003)'
_computing_cell_refinement       'SAINT 6.45 ( Bruker, 2003)'
_computing_data_reduction        'SAINT 6.45 ( Bruker, 2003)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Diamond 2.1e'
_computing_publication_material  ?
_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)+(0.1346P)²] 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_abs_structure_details 
;
 Flack x determined using 4814 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.9(3)
_chemical_absolute_configuration ab
_refine_ls_number_reflns         43402
_refine_ls_number_parameters     2593
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.1969
_refine_ls_R_factor_gt           0.0985
_refine_ls_wR_factor_ref         0.2840
_refine_ls_wR_factor_gt          0.2409
_refine_ls_goodness_of_fit_ref   0.893
_refine_ls_restrained_S_all      0.893
_refine_ls_shift/su_max          0.003
_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
N8 N -0.2297(6) 0.8696(4) 0.6691(4) 0.044(2) Uani 1 1 d . . . . .
N15 N 0.8102(6) 0.8771(4) 0.3886(4) 0.0400(18) Uani 1 1 d . . . . .
N4 N -0.7475(6) 0.1498(4) 1.2242(5) 0.049(2) Uani 1 1 d . . . . .
N20 N 0.9441(6) 0.1645(4) 0.1309(4) 0.044(2) Uani 1 1 d . . . . .
N13 N 0.0595(6) 0.8742(4) 0.7870(4) 0.047(2) Uani 1 1 d . . . . .
N2 N -0.4439(6) 0.7751(4) 1.0142(4) 0.050(2) Uani 1 1 d . . . . .
N21 N 1.2629(6) 0.7936(4) -0.0726(5) 0.049(2) Uani 1 1 d . . . . .
N3 N -0.8556(6) 0.2799(4) 1.2995(5) 0.046(2) Uani 1 1 d . . . . .
N19 N 0.8233(6) 0.2952(4) 0.2006(4) 0.048(2) Uani 1 1 d . . . . .
N1 N -0.6454(6) 0.7867(4) 1.0987(5) 0.049(2) Uani 1 1 d . . . . .
N18 N 0.7218(6) 0.2273(4) 0.4901(5) 0.057(3) Uani 1 1 d . . . . .
N10 N 0.4041(6) 0.2106(4) 0.3893(5) 0.054(2) Uani 1 1 d . . . . .
N14 N -0.0089(6) 0.7548(4) 0.8526(4) 0.051(2) Uani 1 1 d . . . . .
C97 C 0.6544(7) 0.8570(5) 0.4464(5) 0.043(2) Uani 1 1 d . . . . .
N7 N -0.2786(6) 0.7436(4) 0.7320(5) 0.055(2) Uani 1 1 d . . . . .
N12 N 0.6707(6) 0.7144(4) 0.2093(4) 0.049(2) Uani 1 1 d . . . . .
N23 N 1.7864(6) 0.2397(4) -0.2880(4) 0.049(2) Uani 1 1 d . . . . .
N17 N 0.5364(7) 0.2285(4) 0.5961(5) 0.054(2) Uani 1 1 d . . . . .
N11 N 0.5352(6) 0.8433(4) 0.2728(4) 0.050(2) Uani 1 1 d . . . . .
C95 C 0.4980(7) 0.8415(5) 0.4914(5) 0.047(2) Uani 1 1 d . . . . .
H95 H 0.447989 0.831000 0.482800 0.056 Uiso 1 1 calc R U . . .
C157 C 0.3657(7) 0.8671(5) 0.3283(5) 0.044(2) Uani 1 1 d . . . . .
N24 N 1.7107(6) 0.1229(4) -0.2659(4) 0.046(2) Uani 1 1 d . . . . .
N5 N 0.1063(6) 0.2417(4) 0.7759(5) 0.058(2) Uani 1 1 d . . . . .
N22 N 1.0948(6) 0.7961(4) 0.0518(5) 0.051(2) Uani 1 1 d . . . . .
C100 C 0.7399(7) 0.8617(5) 0.3853(5) 0.043(2) Uani 1 1 d . . . . .
H100 H 0.741833 0.852463 0.340044 0.051 Uiso 1 1 calc R U . . .
C101 C 0.8894(6) 0.8796(4) 0.3222(5) 0.035(2) Uani 1 1 d . . . . .
H101 H 0.865043 0.884222 0.281773 0.042 Uiso 1 1 calc R U . . .
C196 C 1.0372(7) 0.6698(5) 0.1290(5) 0.043(2) Uani 1 1 d . . . . .
H196 H 1.058212 0.693414 0.154965 0.051 Uiso 1 1 calc R U . . .
N16 N 0.9329(6) 0.7518(4) 0.3147(5) 0.051(2) Uani 1 1 d . . . . .
C198 C 1.0005(7) 0.6619(5) 0.0262(5) 0.044(2) Uani 1 1 d . . . . .
H198 H 0.995243 0.680321 -0.018731 0.053 Uiso 1 1 calc R U . . .
C96 C 0.5810(7) 0.8438(5) 0.4347(5) 0.050(3) Uani 1 1 d . . . . .
H96 H 0.585990 0.836132 0.388060 0.060 Uiso 1 1 calc R U . . .
C197 C 1.0340(7) 0.6958(4) 0.0609(5) 0.044(3) Uani 1 1 d . . . . .
C93 C 0.3988(7) 0.8551(5) 0.6184(5) 0.042(2) Uani 1 1 d . . . . .
N9 N 0.2189(7) 0.1986(4) 0.4851(5) 0.061(3) Uani 1 1 d . . . . .
C161 C 0.6173(7) 0.8457(4) 0.2103(5) 0.040(2) Uani 1 1 d . . . . .
H161 H 0.598461 0.847366 0.167623 0.048 Uiso 1 1 calc R U . . .
C80 C 0.0039(8) 0.7179(5) 0.8025(6) 0.051(3) Uani 1 1 d . . . . .
H80 H -0.033770 0.737707 0.772435 0.061 Uiso 1 1 calc R U . . .
C16 C -0.5461(7) 0.1268(5) 1.1436(6) 0.051(3) Uani 1 1 d . . . . .
H16 H -0.560717 0.093289 1.181272 0.061 Uiso 1 1 calc R U . . .
C88 C 0.2302(7) 0.8557(5) 0.7319(5) 0.042(2) Uani 1 1 d . . . . .
C11 C -0.2552(7) 0.1293(4) 1.0335(5) 0.041(2) Uani 1 1 d . . . . .
H11 H -0.272243 0.113586 1.081823 0.049 Uiso 1 1 calc R U . . .
C15 C -0.4511(7) 0.1199(5) 1.1034(5) 0.048(3) Uani 1 1 d . . . . .
H15 H -0.401536 0.082244 1.114324 0.058 Uiso 1 1 calc R U . . .
C154 C 0.1963(7) 0.8652(5) 0.4385(6) 0.049(3) Uani 1 1 d . . . . .
C94 C 0.4879(6) 0.8541(5) 0.5585(5) 0.040(2) Uani 1 1 d . . . . .
C195 C 1.0093(7) 0.6091(5) 0.1578(5) 0.048(2) Uani 1 1 d . . . . .
H195 H 1.011570 0.591227 0.203580 0.057 Uiso 1 1 calc R U . . .
C47 C -0.3696(8) 0.7314(5) 1.0275(6) 0.052(3) Uani 1 1 d . . . . .
H47 H -0.357645 0.737946 1.068602 0.062 Uiso 1 1 calc R U . . .
C181 C 0.8055(7) 0.2274(5) 0.2277(5) 0.042(2) Uani 1 1 d . . . . .
H181 H 0.841801 0.204783 0.261210 0.050 Uiso 1 1 calc R U . . .
C27 C -0.8011(7) 0.3750(5) 1.3109(6) 0.049(3) Uani 1 1 d . . . . .
C41 C -0.6066(7) 0.8492(5) 1.0732(6) 0.047(3) Uani 1 1 d . . . . .
H41 H -0.612942 0.862913 1.025184 0.056 Uiso 1 1 calc R U . . .
C166 C 0.7004(6) 0.7785(4) 0.2083(5) 0.042(2) Uani 1 1 d . . . . .
H166 H 0.718103 0.775957 0.251675 0.051 Uiso 1 1 calc R U . . .
C235 C 1.1992(7) 0.1902(5) -0.0807(5) 0.046(3) Uani 1 1 d . . . . .
H235 H 1.217893 0.200808 -0.130202 0.055 Uiso 1 1 calc R U . . .
C164 C 0.8173(7) 0.8458(5) 0.1411(6) 0.049(3) Uani 1 1 d . . . . .
H16A H 0.870699 0.847188 0.096675 0.059 Uiso 1 1 calc R U . . .
H16B H 0.840758 0.843161 0.181110 0.059 Uiso 1 1 calc R U . . .
C148 C -0.0623(7) 0.8602(5) 0.6113(6) 0.047(3) Uani 1 1 d . . . . .
C173 C 0.5571(8) 0.6002(5) 0.3451(6) 0.056(3) Uani 1 1 d . . . . .
H173 H 0.545090 0.626516 0.384583 0.067 Uiso 1 1 calc R U . . .
C182 C 0.8406(7) 0.1789(5) 0.1653(5) 0.044(2) Uani 1 1 d . . . . .
H182 H 0.806399 0.201487 0.130481 0.053 Uiso 1 1 calc R U . . .
C21 C -0.8523(7) 0.1668(5) 1.2642(5) 0.041(2) Uani 1 1 d . . . . .
H21 H -0.889395 0.194540 1.232554 0.049 Uiso 1 1 calc R U . . .
C36 C -0.6741(8) 0.6956(5) 1.1870(6) 0.053(3) Uani 1 1 d . . . . .
C33 C -0.7297(7) 0.5709(5) 1.2389(6) 0.046(2) Uani 1 1 d . . . . .
N6 N 0.0104(6) 0.1327(4) 0.8196(5) 0.053(2) Uani 1 1 d . . . . .
C238 C 1.1414(7) 0.1554(5) 0.0619(5) 0.042(2) Uani 1 1 d . . . . .
H238 H 1.122257 0.142764 0.110981 0.051 Uiso 1 1 calc R U . . .
C26 C -0.8255(7) 0.3080(5) 1.3355(6) 0.048(3) Uani 1 1 d . . . . .
H26 H -0.818589 0.285651 1.378951 0.058 Uiso 1 1 calc R U . . .
C208 C 1.3938(8) 0.6826(5) -0.1022(6) 0.051(3) Uani 1 1 d . . . . .
C168 C 0.6043(7) 0.6235(5) 0.2775(6) 0.050(3) Uani 1 1 d . . . . .
C200 C 1.0583(7) 0.7612(5) 0.0274(6) 0.047(3) Uani 1 1 d . . . . .
H200 H 1.045807 0.778538 -0.015649 0.056 Uiso 1 1 calc R U . . .
C10 C -0.1601(7) 0.1218(5) 0.9952(5) 0.048(2) Uani 1 1 d . . . . .
H10 H -0.113305 0.102290 1.018121 0.057 Uiso 1 1 calc R U . . .
C183 C 0.8215(7) 0.1062(5) 0.1942(5) 0.045(2) Uani 1 1 d . . . . .
H18A H 0.840313 0.075649 0.153957 0.055 Uiso 1 1 calc R U . . .
H18B H 0.861985 0.081940 0.223970 0.055 Uiso 1 1 calc R U . . .
C32 C -0.7870(7) 0.3997(5) 1.2405(6) 0.052(3) Uani 1 1 d . . . . .
H32 H -0.793239 0.373219 1.208044 0.062 Uiso 1 1 calc R U . . .
C192 C 1.0016(7) 0.4554(5) 0.1894(5) 0.047(2) Uani 1 1 d . . . . .
H192 H 1.051028 0.463206 0.201197 0.057 Uiso 1 1 calc R U . . .
C194 C 0.9784(7) 0.5746(5) 0.1203(6) 0.045(2) Uani 1 1 d . . . . .
C187 C 0.8840(7) 0.3111(5) 0.2168(6) 0.046(2) Uani 1 1 d . . . . .
H187 H 0.916613 0.278248 0.245489 0.055 Uiso 1 1 calc R U . . .
C12 C -0.2980(7) 0.1825(5) 0.9311(5) 0.046(3) Uani 1 1 d . . . . .
H12 H -0.345061 0.205144 0.908985 0.056 Uiso 1 1 calc R U . . .
C42 C -0.6683(7) 0.9133(4) 1.1175(5) 0.045(2) Uani 1 1 d . . . . .
H42A H -0.667061 0.902150 1.166517 0.054 Uiso 1 1 calc R U . . .
H42B H -0.735288 0.923934 1.118856 0.054 Uiso 1 1 calc R U . . .
C39 C -0.6386(8) 0.7578(5) 1.1546(6) 0.055(3) Uani 1 1 d . . . . .
H39 H -0.609274 0.775811 1.178973 0.065 Uiso 1 1 calc R U . . .
C46 C -0.5015(7) 0.8327(5) 1.0623(6) 0.052(3) Uani 1 1 d . . . . .
H46 H -0.491170 0.818392 1.109023 0.062 Uiso 1 1 calc R U . . .
C162 C 0.6451(7) 0.9109(5) 0.2080(5) 0.053(3) Uani 1 1 d . . . . .
H16C H 0.657351 0.912484 0.252401 0.063 Uiso 1 1 calc R U . . .
H16D H 0.590964 0.953295 0.205474 0.063 Uiso 1 1 calc R U . . .
C225 C 1.8684(7) 0.0457(5) -0.3353(6) 0.052(3) Uani 1 1 d . . . . .
H22A H 1.848696 0.053132 -0.377877 0.062 Uiso 1 1 calc R U . . .
H22B H 1.851536 0.003577 -0.308027 0.062 Uiso 1 1 calc R U . . .
C239 C 1.2392(7) 0.1454(5) 0.0237(5) 0.044(2) Uani 1 1 d . . . . .
H239 H 1.285345 0.126737 0.047276 0.053 Uiso 1 1 calc R U . . .
C146 C -0.3072(7) 0.8704(4) 0.7383(5) 0.041(2) Uani 1 1 d . . . . .
H146 H -0.278580 0.861205 0.776976 0.049 Uiso 1 1 calc R U . . .
C8 C -0.1315(7) 0.1419(5) 0.9244(5) 0.042(2) Uani 1 1 d . . . . .
C236 C 1.1022(7) 0.2026(5) -0.0418(5) 0.045(2) Uani 1 1 d . . . . .
H236 H 1.055532 0.224647 -0.064336 0.054 Uiso 1 1 calc R U . . .
C38 C -0.7549(7) 0.6113(5) 1.1841(6) 0.053(3) Uani 1 1 d . . . . .
H38 H -0.791322 0.596895 1.163201 0.064 Uiso 1 1 calc R U . . .
C207 C 1.3358(8) 0.7484(5) -0.0610(6) 0.057(3) Uani 1 1 d . . . . .
H207 H 1.354516 0.756899 -0.023905 0.068 Uiso 1 1 calc R U . . .
C120 C 0.7046(8) 0.2783(5) 0.4452(5) 0.050(3) Uani 1 1 d . . . . .
H120 H 0.661644 0.277753 0.421998 0.060 Uiso 1 1 calc R U . . .
C199 C 0.9741(7) 0.6018(5) 0.0548(5) 0.042(2) Uani 1 1 d . . . . .
H199 H 0.952538 0.578726 0.028781 0.051 Uiso 1 1 calc R U . . .
C165 C 0.7881(7) 0.7794(5) 0.1436(6) 0.051(3) Uani 1 1 d . . . . .
H16E H 0.773488 0.778303 0.100152 0.061 Uiso 1 1 calc R U . . .
H16F H 0.841924 0.736523 0.145535 0.061 Uiso 1 1 calc R U . . .
C109 C 0.8534(8) 0.6349(5) 0.3325(6) 0.058(3) Uani 1 1 d . . . . .
H109 H 0.821272 0.677695 0.312465 0.070 Uiso 1 1 calc R U . . .
C193 C 0.9510(7) 0.5087(5) 0.1489(5) 0.046(2) Uani 1 1 d . . . . .
C147 C -0.1473(7) 0.8600(5) 0.6715(6) 0.047(2) Uani 1 1 d . . . . .
H147 H -0.140108 0.851729 0.716971 0.056 Uiso 1 1 calc R U . . .
C153 C 0.1062(7) 0.8628(5) 0.4987(6) 0.049(3) Uani 1 1 d . . . . .
C28 C -0.7900(8) 0.4147(5) 1.3562(6) 0.055(3) Uani 1 1 d . . . . .
H28 H -0.798179 0.397933 1.403860 0.066 Uiso 1 1 calc R U . . .
C232 C 1.4415(7) 0.1112(6) -0.0579(6) 0.054(3) Uani 1 1 d . . . . .
H232 H 1.420850 0.097311 -0.009226 0.065 Uiso 1 1 calc R U . . .
C102 C 0.9215(8) 0.9444(5) 0.3196(5) 0.052(3) Uani 1 1 d . . . . .
H10A H 0.867711 0.988216 0.320637 0.062 Uiso 1 1 calc R U . . .
H10B H 0.940617 0.943127 0.361542 0.062 Uiso 1 1 calc R U . . .
C104 C 1.0874(8) 0.8773(5) 0.2464(6) 0.057(3) Uani 1 1 d . . . . .
H10C H 1.139719 0.878950 0.201359 0.068 Uiso 1 1 calc R U . . .
H10D H 1.112849 0.872324 0.285773 0.068 Uiso 1 1 calc R U . . .
C37 C -0.7282(7) 0.6739(5) 1.1577(6) 0.048(3) Uani 1 1 d . . . . .
H37 H -0.747262 0.701090 1.119775 0.058 Uiso 1 1 calc R U . . .
C89 C 0.2271(7) 0.8799(5) 0.6663(6) 0.048(3) Uani 1 1 d . . . . .
H89 H 0.167118 0.897256 0.658408 0.058 Uiso 1 1 calc R U . . .
C13 C -0.3274(7) 0.1596(5) 1.0025(5) 0.043(2) Uani 1 1 d . . . . .
C188 C 0.9072(7) 0.3791(5) 0.1930(6) 0.047(3) Uani 1 1 d . . . . .
C52 C -0.1709(9) 0.5645(5) 0.9641(7) 0.064(3) Uani 1 1 d . . . . .
H52 H -0.121550 0.531696 0.979653 0.077 Uiso 1 1 calc R U . . .
C17 C -0.6209(7) 0.1825(5) 1.1296(5) 0.045(2) Uani 1 1 d . . . . .
C259 C 0.2805(8) 0.4804(5) 0.9799(6) 0.057(3) Uani 1 1 d . . . . .
C116 C 0.7700(7) 0.4417(5) 0.3545(6) 0.050(3) Uani 1 1 d . . . . .
H116 H 0.757502 0.475065 0.317729 0.059 Uiso 1 1 calc R U . . .
C191 C 0.8757(7) 0.4959(5) 0.1356(6) 0.049(3) Uani 1 1 d . . . . .
H191 H 0.837687 0.532078 0.112672 0.059 Uiso 1 1 calc R U . . .
C184 C 0.7156(8) 0.1149(5) 0.2383(5) 0.051(3) Uani 1 1 d . . . . .
H18C H 0.676074 0.131648 0.206840 0.061 Uiso 1 1 calc R U . . .
H18D H 0.708570 0.068139 0.259827 0.061 Uiso 1 1 calc R U . . .
C14 C -0.4274(7) 0.1687(5) 1.0457(5) 0.045(2) Uani 1 1 d . . . . .
C68 C 0.4470(8) 0.3258(5) 0.6745(6) 0.053(3) Uani 1 1 d . . . . .
C186 C 0.7001(7) 0.2378(5) 0.2657(5) 0.050(3) Uani 1 1 d . . . . .
H18E H 0.664231 0.259740 0.232422 0.060 Uiso 1 1 calc R U . . .
H18F H 0.677169 0.270695 0.304737 0.060 Uiso 1 1 calc R U . . .
C86 C -0.0196(7) 0.8798(5) 0.8541(5) 0.043(2) Uani 1 1 d . . . . .
H86 H 0.006784 0.867854 0.894170 0.052 Uiso 1 1 calc R U . . .
C160 C 0.4519(7) 0.8690(6) 0.2704(5) 0.051(3) Uani 1 1 d . . . . .
H160 H 0.444660 0.891499 0.227032 0.061 Uiso 1 1 calc R U . . .
C2 C 0.1438(8) 0.1749(5) 0.7401(6) 0.051(3) Uani 1 1 d . . . . .
H2 H 0.117292 0.180326 0.700681 0.061 Uiso 1 1 calc R U . . .
C189 C 0.9772(7) 0.3921(5) 0.2111(6) 0.051(3) Uani 1 1 d . . . . .
H189 H 1.009493 0.357464 0.238866 0.061 Uiso 1 1 calc R U . . .
C228 C 1.5707(7) 0.1173(5) -0.1645(5) 0.046(3) Uani 1 1 d . . . . .
C106 C 0.9700(7) 0.8110(5) 0.3154(6) 0.047(3) Uani 1 1 d . . . . .
H106 H 0.992221 0.804013 0.357258 0.056 Uiso 1 1 calc R U . . .
C201 C 1.1098(7) 0.8622(5) 0.0103(6) 0.046(2) Uani 1 1 d . . . . .
H201 H 1.080397 0.870414 -0.027834 0.055 Uiso 1 1 calc R U . . .
C226 C 1.8161(7) 0.1104(5) -0.2905(5) 0.045(2) Uani 1 1 d . . . . .
H226 H 1.837224 0.101883 -0.248019 0.054 Uiso 1 1 calc R U . . .
C61 C 0.6786(7) 0.1707(5) 0.4987(5) 0.048(3) Uani 1 1 d . . . . .
H61 H 0.635255 0.182436 0.469641 0.058 Uiso 1 1 calc R U . . .
C234 C 1.2687(7) 0.1626(5) -0.0483(6) 0.048(3) Uani 1 1 d . . . . .
C231 C 1.3729(7) 0.1460(5) -0.0910(5) 0.044(2) Uani 1 1 d . . . . .
C163 C 0.7346(7) 0.9146(5) 0.1448(6) 0.053(3) Uani 1 1 d . . . . .
H16G H 0.719063 0.922202 0.100439 0.063 Uiso 1 1 calc R U . . .
H16H H 0.754535 0.955493 0.149590 0.063 Uiso 1 1 calc R U . . .
C240 C 0.9722(7) 0.1917(5) 0.0690(5) 0.046(2) Uani 1 1 d . . . . .
H240 H 0.925594 0.218653 0.047719 0.055 Uiso 1 1 calc R U . . .
C9 C -0.2022(7) 0.1728(5) 0.8922(5) 0.046(2) Uani 1 1 d . . . . .
H9 H -0.184265 0.187078 0.843544 0.055 Uiso 1 1 calc R U . . .
C91 C 0.4029(7) 0.8297(5) 0.6859(5) 0.047(2) Uani 1 1 d . . . . .
H91 H 0.463067 0.812346 0.693394 0.057 Uiso 1 1 calc R U . . .
C103 C 1.0052(7) 0.9459(5) 0.2530(5) 0.053(3) Uani 1 1 d . . . . .
H10E H 1.027936 0.986689 0.253643 0.063 Uiso 1 1 calc R U . . .
H10F H 0.983852 0.952842 0.211225 0.063 Uiso 1 1 calc R U . . .
C66 C 0.7560(8) 0.1013(5) 0.4762(6) 0.055(3) Uani 1 1 d . . . . .
H66A H 0.801063 0.092038 0.502864 0.066 Uiso 1 1 calc R U . . .
H66B H 0.792271 0.105551 0.425283 0.066 Uiso 1 1 calc R U . . .
C19 C -0.5021(7) 0.2218(5) 1.0312(5) 0.053(3) Uani 1 1 d . . . . .
H19 H -0.488435 0.253894 0.991900 0.063 Uiso 1 1 calc R U . . .
C180 C 0.4087(7) 0.2544(5) 0.3332(6) 0.053(3) Uani 1 1 d . . . . .
H180 H 0.390942 0.245439 0.295852 0.064 Uiso 1 1 calc R U . . .
C67 C 0.5276(8) 0.2650(5) 0.6467(6) 0.054(3) Uani 1 1 d . . . . .
H67 H 0.577285 0.250908 0.667051 0.064 Uiso 1 1 calc R U . . .
C22 C -0.8769(7) 0.0981(5) 1.2890(6) 0.048(3) Uani 1 1 d . . . . .
H22C H -0.835211 0.068639 1.316162 0.058 Uiso 1 1 calc R U . . .
H22D H -0.864311 0.071311 1.247327 0.058 Uiso 1 1 calc R U . . .
C29 C -0.7674(7) 0.4781(5) 1.3345(6) 0.053(3) Uani 1 1 d . . . . .
H29 H -0.761221 0.504081 1.367469 0.063 Uiso 1 1 calc R U . . .
C111 C 0.8686(7) 0.5105(4) 0.3725(5) 0.043(2) Uani 1 1 d . . . . .
C81 C -0.0754(7) 0.8279(5) 0.8570(6) 0.049(3) Uani 1 1 d . . . . .
H81 H -0.098864 0.838404 0.815517 0.059 Uiso 1 1 calc R U . . .
C237 C 1.0735(7) 0.1832(5) 0.0293(5) 0.045(2) Uani 1 1 d . . . . .
C121 C 0.3680(8) 0.1512(5) 0.3870(6) 0.052(3) Uani 1 1 d . . . . .
H121 H 0.330989 0.163549 0.353202 0.062 Uiso 1 1 calc R U . . .
C25 C -0.9798(7) 0.2244(5) 1.3739(6) 0.050(3) Uani 1 1 d . . . . .
H25A H -0.990814 0.250009 1.415968 0.060 Uiso 1 1 calc R U . . .
H25B H -1.022097 0.255031 1.347723 0.060 Uiso 1 1 calc R U . . .
C34 C -0.6785(8) 0.5928(5) 1.2688(6) 0.051(3) Uani 1 1 d . . . . .
H34 H -0.660722 0.565154 1.307021 0.062 Uiso 1 1 calc R U . . .
C117 C 0.7293(8) 0.3868(5) 0.3719(6) 0.053(3) Uani 1 1 d . . . . .
H117 H 0.690248 0.382275 0.346980 0.064 Uiso 1 1 calc R U . . .
C75 C 0.1912(9) 0.5437(5) 0.8138(6) 0.063(3) Uani 1 1 d . . . . .
H75 H 0.224690 0.519098 0.845496 0.076 Uiso 1 1 calc R U . . .
C64 C 0.6631(10) 0.0317(5) 0.5679(6) 0.069(4) Uani 1 1 d . . . . .
H64A H 0.636019 -0.008649 0.577710 0.083 Uiso 1 1 calc R U . . .
H64B H 0.708529 0.022271 0.594317 0.083 Uiso 1 1 calc R U . . .
C87 C 0.1433(8) 0.8554(5) 0.7929(6) 0.051(3) Uani 1 1 d . . . . .
H87 H 0.149597 0.840683 0.838222 0.061 Uiso 1 1 calc R U . . .
C20 C -0.7214(7) 0.1890(5) 1.1715(5) 0.046(2) Uani 1 1 d . . . . .
H20 H -0.769662 0.225347 1.157658 0.055 Uiso 1 1 calc R U . . .
C118 C 0.7463(7) 0.3372(5) 0.4273(5) 0.045(3) Uani 1 1 d . . . . .
C209 C 1.3705(8) 0.6626(5) -0.1550(6) 0.056(3) Uani 1 1 d . . . . .
H209 H 1.314955 0.691119 -0.165881 0.067 Uiso 1 1 calc R U . . .
C230 C 1.4061(7) 0.1663(6) -0.1604(5) 0.051(3) Uani 1 1 d . . . . .
H230 H 1.361205 0.191191 -0.183844 0.061 Uiso 1 1 calc R U . . .
C149 C -0.0665(7) 0.8818(6) 0.5431(6) 0.056(3) Uani 1 1 d . . . . .
H149 H -0.125448 0.893994 0.534071 0.067 Uiso 1 1 calc R U . . .
C172 C 0.5272(8) 0.5398(5) 0.3565(6) 0.055(3) Uani 1 1 d . . . . .
H172 H 0.495156 0.525276 0.403157 0.067 Uiso 1 1 calc R U . . .
C179 C 0.4935(7) 0.4143(5) 0.2546(6) 0.050(3) Uani 1 1 d . . . . .
H179 H 0.506948 0.439128 0.209985 0.060 Uiso 1 1 calc R U . . .
C23 C -0.9827(8) 0.1114(6) 1.3357(6) 0.061(3) Uani 1 1 d . . . . .
H23A H -1.024792 0.135933 1.307240 0.073 Uiso 1 1 calc R U . . .
H23B H -0.995212 0.065332 1.354062 0.073 Uiso 1 1 calc R U . . .
C90 C 0.3196(7) 0.8295(5) 0.7423(5) 0.045(2) Uani 1 1 d . . . . .
H90 H 0.323331 0.811601 0.787739 0.053 Uiso 1 1 calc R U . . .
C213 C 1.5093(8) 0.5561(5) -0.1748(6) 0.053(3) Uani 1 1 d . . . . .
C214 C 1.5714(8) 0.4903(5) -0.2118(6) 0.052(3) Uani 1 1 d . . . . .
C177 C 0.4417(7) 0.3179(5) 0.3283(6) 0.053(3) Uani 1 1 d . . . . .
C145 C -0.3821(7) 0.9435(5) 0.7479(6) 0.054(3) Uani 1 1 d . . . . .
H14A H -0.411290 0.953619 0.709994 0.065 Uiso 1 1 calc R U . . .
H14B H -0.351240 0.980675 0.744536 0.065 Uiso 1 1 calc R U . . .
C5 C 0.2695(8) 0.0269(5) 0.7288(6) 0.057(3) Uani 1 1 d . . . . .
H5A H 0.297663 -0.019673 0.706061 0.069 Uiso 1 1 calc R U . . .
H5B H 0.295040 0.023748 0.767793 0.069 Uiso 1 1 calc R U . . .
C229 C 1.5028(8) 0.1520(6) -0.1979(5) 0.055(3) Uani 1 1 d . . . . .
H229 H 1.523184 0.165729 -0.246624 0.066 Uiso 1 1 calc R U . . .
C30 C -0.7539(7) 0.5035(5) 1.2661(6) 0.048(3) Uani 1 1 d . . . . .
C48 C -0.3023(8) 0.6719(5) 0.9821(6) 0.057(3) Uani 1 1 d . . . . .
C167 C 0.6388(7) 0.6849(5) 0.2672(7) 0.055(3) Uani 1 1 d . . . . .
H167 H 0.636700 0.704085 0.308187 0.066 Uiso 1 1 calc R U . . .
C35 C -0.6508(8) 0.6555(5) 1.2449(6) 0.054(3) Uani 1 1 d . . . . .
H35 H -0.616866 0.670390 1.267729 0.064 Uiso 1 1 calc R U . . .
C62 C 0.6214(8) 0.1644(5) 0.5767(5) 0.052(3) Uani 1 1 d . . . . .
H62 H 0.662423 0.160273 0.606231 0.062 Uiso 1 1 calc R U . . .
C205 C 1.2276(7) 0.9224(5) -0.0670(6) 0.053(3) Uani 1 1 d . . . . .
H20A H 1.296608 0.918194 -0.088968 0.064 Uiso 1 1 calc R U . . .
H20B H 1.199794 0.929530 -0.105367 0.064 Uiso 1 1 calc R U . . .
C45 C -0.4704(8) 0.8988(5) 1.0333(6) 0.060(3) Uani 1 1 d . . . . .
H45A H -0.402587 0.888358 1.029852 0.071 Uiso 1 1 calc R U . . .
H45B H -0.474058 0.910023 0.984907 0.071 Uiso 1 1 calc R U . . .
C108 C 0.9367(8) 0.6298(5) 0.3499(5) 0.050(3) Uani 1 1 d . . . . .
C178 C 0.4594(8) 0.3555(5) 0.2629(6) 0.055(3) Uani 1 1 d . . . . .
H178 H 0.448513 0.341235 0.224631 0.066 Uiso 1 1 calc R U . . .
C72 C 0.3648(8) 0.4245(5) 0.7510(6) 0.060(3) Uani 1 1 d . . . . .
H72 H 0.363537 0.449601 0.787954 0.071 Uiso 1 1 calc R U . . .
C139 C -0.0681(8) 0.5402(6) 0.6775(7) 0.068(3) Uani 1 1 d . . . . .
H139 H -0.010535 0.526361 0.688741 0.082 Uiso 1 1 calc R U . . .
C206 C 1.2160(7) 0.8536(5) -0.0243(5) 0.049(3) Uani 1 1 d . . . . .
H206 H 1.246834 0.845152 0.013070 0.059 Uiso 1 1 calc R U . . .
C221 C 1.8380(7) 0.1765(5) -0.3300(5) 0.046(2) Uani 1 1 d . . . . .
H221 H 1.818801 0.184246 -0.373317 0.055 Uiso 1 1 calc R U . . .
C218 C 1.6421(9) 0.4207(6) -0.3157(6) 0.067(3) Uani 1 1 d . . . . .
H218 H 1.651802 0.417265 -0.364275 0.080 Uiso 1 1 calc R U . . .
C155 C 0.1943(8) 0.9148(6) 0.3851(6) 0.066(3) Uani 1 1 d . . . . .
H155 H 0.135012 0.948638 0.385128 0.079 Uiso 1 1 calc R U . . .
C82 C -0.1603(7) 0.8378(6) 0.9242(6) 0.054(3) Uani 1 1 d . . . . .
H82A H -0.137159 0.824884 0.965395 0.065 Uiso 1 1 calc R U . . .
H82B H -0.197012 0.805250 0.925311 0.065 Uiso 1 1 calc R U . . .
C49 C -0.2283(9) 0.6240(6) 1.0042(6) 0.063(3) Uani 1 1 d . . . . .
H49 H -0.217596 0.632001 1.045331 0.075 Uiso 1 1 calc R U . . .
C152 C 0.0188(8) 0.8851(6) 0.4877(6) 0.058(3) Uani 1 1 d . . . . .
H152 H 0.015657 0.903009 0.442168 0.069 Uiso 1 1 calc R U . . .
C74 C 0.2119(7) 0.5139(5) 0.7499(6) 0.054(3) Uani 1 1 d . . . . .
C43 C -0.6346(8) 0.9792(5) 1.0885(7) 0.059(3) Uani 1 1 d . . . . .
H43A H -0.646695 0.995722 1.043160 0.071 Uiso 1 1 calc R U . . .
H43B H -0.671699 1.017941 1.122307 0.071 Uiso 1 1 calc R U . . .
C92 C 0.3107(7) 0.8796(5) 0.6102(5) 0.050(3) Uani 1 1 d . . . . .
H92 H 0.306295 0.896963 0.564856 0.060 Uiso 1 1 calc R U . . .
C1 C 0.1162(7) 0.1156(5) 0.7915(6) 0.051(3) Uani 1 1 d . . . . .
H1 H 0.139533 0.113276 0.832065 0.061 Uiso 1 1 calc R U . . .
C40 C -0.8751(7) 0.2109(5) 1.3264(6) 0.049(3) Uani 1 1 d . . . . .
H40 H -0.832643 0.184861 1.354946 0.059 Uiso 1 1 calc R U . . .
C141 C -0.3518(7) 0.8126(5) 0.7425(5) 0.045(3) Uani 1 1 d . . . . .
H141 H -0.382845 0.822084 0.705158 0.055 Uiso 1 1 calc R U . . .
C224 C 1.9770(7) 0.0326(5) -0.3576(6) 0.059(3) Uani 1 1 d . . . . .
H22E H 2.010925 -0.008328 -0.388984 0.071 Uiso 1 1 calc R U . . .
H22F H 1.997520 0.020958 -0.315181 0.071 Uiso 1 1 calc R U . . .
C170 C 0.5940(8) 0.5217(5) 0.2314(6) 0.053(3) Uani 1 1 d . . . . .
H170 H 0.609145 0.493639 0.192374 0.064 Uiso 1 1 calc R U . . .
C85 C -0.0868(7) 0.9566(5) 0.8605(5) 0.047(3) Uani 1 1 d . . . . .
H85A H -0.050983 0.989551 0.860192 0.057 Uiso 1 1 calc R U . . .
H85B H -0.109659 0.969631 0.819224 0.057 Uiso 1 1 calc R U . . .
C99 C 0.5640(8) 0.8686(5) 0.5685(6) 0.050(3) Uani 1 1 d . . . . .
H99 H 0.559084 0.877712 0.614675 0.060 Uiso 1 1 calc R U . . .
C114 C 0.8279(7) 0.4498(5) 0.3883(6) 0.048(3) Uani 1 1 d . . . . .
C128 C 0.1351(10) 0.2997(6) 0.5589(6) 0.067(3) Uani 1 1 d . . . . .
C50 C -0.3123(8) 0.6619(5) 0.9200(6) 0.055(3) Uani 1 1 d . . . . .
H50 H -0.359160 0.696340 0.903093 0.065 Uiso 1 1 calc R U . . .
C216 C 1.6678(8) 0.3691(5) -0.2085(6) 0.053(3) Uani 1 1 d . . . . .
H216 H 1.696533 0.329377 -0.182922 0.064 Uiso 1 1 calc R U . . .
C174 C 0.5077(7) 0.4366(5) 0.3101(6) 0.047(3) Uani 1 1 d . . . . .
C69 C 0.4435(9) 0.3641(5) 0.7239(6) 0.062(3) Uani 1 1 d . . . . .
H69 H 0.495497 0.350771 0.741813 0.074 Uiso 1 1 calc R U . . .
C217 C 1.6839(8) 0.3631(5) -0.2791(6) 0.055(3) Uani 1 1 d . . . . .
C7 C -0.0272(7) 0.1288(5) 0.8875(5) 0.048(3) Uani 1 1 d . . . . .
H7 H 0.013919 0.116885 0.915242 0.058 Uiso 1 1 calc R U . . .
C113 C 0.9840(8) 0.5637(6) 0.3721(7) 0.064(3) Uani 1 1 d . . . . .
H113 H 1.042136 0.557606 0.380520 0.077 Uiso 1 1 calc R U . . .
C185 C 0.6804(8) 0.1672(5) 0.2957(6) 0.056(3) Uani 1 1 d . . . . .
H18G H 0.712689 0.146846 0.331410 0.067 Uiso 1 1 calc R U . . .
H18H H 0.610697 0.175788 0.319495 0.067 Uiso 1 1 calc R U . . .
C77 C 0.0736(8) 0.6454(6) 0.7867(6) 0.056(3) Uani 1 1 d . . . . .
C65 C 0.7162(9) 0.0379(5) 0.4884(6) 0.062(3) Uani 1 1 d . . . . .
H65A H 0.671770 0.045720 0.461397 0.074 Uiso 1 1 calc R U . . .
H65B H 0.769016 -0.006381 0.472648 0.074 Uiso 1 1 calc R U . . .
C98 C 0.6464(8) 0.8699(5) 0.5128(6) 0.053(3) Uani 1 1 d . . . . .
H98 H 0.697150 0.879882 0.520822 0.063 Uiso 1 1 calc R U . . .
C171 C 0.5450(7) 0.4999(5) 0.2980(6) 0.050(3) Uani 1 1 d . . . . .
C258 C 0.2010(8) 0.4537(5) 1.0044(6) 0.057(3) Uani 1 1 d . . . . .
H258 H 0.141523 0.481367 1.034601 0.068 Uiso 1 1 calc R U . . .
C31 C -0.7638(7) 0.4631(5) 1.2181(6) 0.046(2) Uani 1 1 d . . . . .
H31 H -0.754494 0.479626 1.170254 0.056 Uiso 1 1 calc R U . . .
C220 C 1.7417(8) 0.2956(5) -0.3164(6) 0.057(3) Uani 1 1 d . . . . .
H220 H 1.745784 0.293784 -0.364073 0.068 Uiso 1 1 calc R U . . .
C107 C 0.9680(8) 0.6913(5) 0.3441(6) 0.054(3) Uani 1 1 d . . . . .
H107 H 1.017195 0.687527 0.362753 0.065 Uiso 1 1 calc R U . . .
C105 C 1.0533(8) 0.8146(6) 0.2483(6) 0.060(3) Uani 1 1 d . . . . .
H10G H 1.106896 0.770248 0.245458 0.072 Uiso 1 1 calc R U . . .
H10H H 1.032911 0.817861 0.206545 0.072 Uiso 1 1 calc R U . . .
C76 C 0.1228(9) 0.6082(6) 0.8316(6) 0.070(4) Uani 1 1 d . . . . .
H76 H 0.109299 0.627492 0.875688 0.083 Uiso 1 1 calc R U . . .
C130 C 0.0508(9) 0.3204(6) 0.5477(6) 0.068(4) Uani 1 1 d . . . . .
H130 H 0.040373 0.292185 0.519030 0.081 Uiso 1 1 calc R U . . .
C210 C 1.4279(7) 0.6013(5) -0.1919(6) 0.052(3) Uani 1 1 d . . . . .
H210 H 1.412396 0.589329 -0.229068 0.062 Uiso 1 1 calc R U . . .
C215 C 1.6117(8) 0.4305(5) -0.1743(6) 0.054(3) Uani 1 1 d . . . . .
H215 H 1.600030 0.432776 -0.125135 0.065 Uiso 1 1 calc R U . . .
C233 C 1.5379(8) 0.0969(5) -0.0942(6) 0.055(3) Uani 1 1 d . . . . .
H233 H 1.582612 0.072441 -0.070511 0.067 Uiso 1 1 calc R U . . .
C6 C 0.1607(8) 0.0440(5) 0.7583(6) 0.055(3) Uani 1 1 d . . . . .
H6A H 0.135713 0.044143 0.719728 0.066 Uiso 1 1 calc R U . . .
H6B H 0.143202 0.006866 0.794184 0.066 Uiso 1 1 calc R U . . .
C202 C 1.0595(8) 0.9234(5) 0.0579(6) 0.060(3) Uani 1 1 d . . . . .
H20C H 1.083974 0.914357 0.098283 0.072 Uiso 1 1 calc R U . . .
H20D H 0.990123 0.928329 0.076959 0.072 Uiso 1 1 calc R U . . .
C18 C -0.5978(8) 0.2294(5) 1.0732(6) 0.056(3) Uani 1 1 d . . . . .
H18 H -0.647490 0.267258 1.062697 0.068 Uiso 1 1 calc R U . . .
C53 C -0.1812(8) 0.5503(5) 0.9034(7) 0.056(3) Uani 1 1 d . . . . .
C24 C -1.0046(8) 0.1570(6) 1.3973(6) 0.063(3) Uani 1 1 d . . . . .
H24A H -1.073724 0.168140 1.424852 0.076 Uiso 1 1 calc R U . . .
H24B H -0.968415 0.129348 1.428866 0.076 Uiso 1 1 calc R U . . .
C204 C 1.1781(8) 0.9866(5) -0.0198(6) 0.057(3) Uani 1 1 d . . . . .
H20E H 1.211008 0.982104 0.015012 0.069 Uiso 1 1 calc R U . . .
H20F H 1.182794 1.030545 -0.049181 0.069 Uiso 1 1 calc R U . . .
C126 C 0.4559(8) 0.0852(5) 0.3626(6) 0.057(3) Uani 1 1 d . . . . .
H12A H 0.495423 0.094079 0.313603 0.068 Uiso 1 1 calc R U . . .
H12B H 0.495496 0.076711 0.393496 0.068 Uiso 1 1 calc R U . . .
C212 C 1.4733(9) 0.6419(6) -0.0871(7) 0.064(3) Uani 1 1 d . . . . .
H212 H 1.491001 0.656388 -0.052461 0.076 Uiso 1 1 calc R U . . .
C115 C 0.8448(8) 0.3989(5) 0.4435(6) 0.054(3) Uani 1 1 d . . . . .
H115 H 0.884444 0.403205 0.467910 0.065 Uiso 1 1 calc R U . . .
C44 C -0.5289(8) 0.9630(5) 1.0770(6) 0.052(3) Uani 1 1 d . . . . .
H44A H -0.507445 1.004563 1.052909 0.063 Uiso 1 1 calc R U . . .
H44B H -0.518479 0.954676 1.123410 0.063 Uiso 1 1 calc R U . . .
C256 C 0.2978(9) 0.3457(6) 0.9431(6) 0.064(3) Uani 1 1 d . . . . .
H256 H 0.303940 0.299821 0.930465 0.077 Uiso 1 1 calc R U . . .
C123 C 0.2737(8) 0.0719(5) 0.4639(6) 0.058(3) Uani 1 1 d . . . . .
H12C H 0.235228 0.080584 0.432062 0.069 Uiso 1 1 calc R U . . .
H12D H 0.232719 0.063343 0.512472 0.069 Uiso 1 1 calc R U . . .
C54 C -0.1665(9) 0.4522(6) 0.8363(6) 0.064(3) Uani 1 1 d . . . . .
H54 H -0.230882 0.474359 0.837628 0.077 Uiso 1 1 calc R U . . .
C255 C 0.3747(10) 0.3710(6) 0.9210(6) 0.073(4) Uani 1 1 d . . . . .
H255 H 0.434173 0.342279 0.891849 0.087 Uiso 1 1 calc R U . . .
C63 C 0.5830(9) 0.1001(5) 0.5925(7) 0.071(4) Uani 1 1 d . . . . .
H63A H 0.550183 0.095666 0.643976 0.086 Uiso 1 1 calc R U . . .
H63B H 0.535412 0.107696 0.568247 0.086 Uiso 1 1 calc R U . . .
C60 C 0.0272(8) 0.2850(6) 0.7668(7) 0.066(3) Uani 1 1 d . . . . .
H60 H 0.001356 0.272300 0.736198 0.079 Uiso 1 1 calc R U . . .
C190 C 0.8557(7) 0.4311(5) 0.1554(6) 0.047(2) Uani 1 1 d . . . . .
H190 H 0.807033 0.422286 0.143264 0.057 Uiso 1 1 calc R U . . .
C158 C 0.3654(8) 0.8161(6) 0.3826(6) 0.059(3) Uani 1 1 d . . . . .
H158 H 0.423888 0.780640 0.381631 0.071 Uiso 1 1 calc R U . . .
C112 C 0.9495(9) 0.5065(5) 0.3825(7) 0.068(4) Uani 1 1 d . . . . .
H112 H 0.985085 0.462078 0.397610 0.081 Uiso 1 1 calc R U . . .
C169 C 0.6221(8) 0.5832(5) 0.2191(6) 0.056(3) Uani 1 1 d . . . . .
H169 H 0.652784 0.598092 0.172277 0.068 Uiso 1 1 calc R U . . .
C211 C 1.5300(9) 0.5783(6) -0.1224(7) 0.069(3) Uani 1 1 d . . . . .
H211 H 1.584221 0.549758 -0.109694 0.082 Uiso 1 1 calc R U . . .
C244 C 0.4191(10) 0.6286(6) 0.6062(7) 0.070(3) Uani 1 1 d . . . . .
C203 C 1.0744(8) 0.9921(5) 0.0186(6) 0.061(3) Uani 1 1 d . . . . .
H20G H 1.039441 1.005466 -0.015911 0.073 Uiso 1 1 calc R U . . .
H20H H 1.046801 1.030547 0.052853 0.073 Uiso 1 1 calc R U . . .
C4 C 0.2974(7) 0.0850(5) 0.6745(6) 0.056(3) Uani 1 1 d . . . . .
H4A H 0.368024 0.074040 0.655755 0.067 Uiso 1 1 calc R U . . .
H4B H 0.274305 0.086939 0.634399 0.067 Uiso 1 1 calc R U . . .
C257 C 0.2089(9) 0.3888(6) 0.9851(7) 0.066(3) Uani 1 1 d . . . . .
C119 C 0.8044(8) 0.3427(5) 0.4624(6) 0.052(3) Uani 1 1 d . . . . .
H119 H 0.816929 0.308898 0.498901 0.063 Uiso 1 1 calc R U . . .
C143 C -0.5043(8) 0.8856(6) 0.8295(7) 0.064(3) Uani 1 1 d . . . . .
H14C H -0.540954 0.894439 0.796452 0.077 Uiso 1 1 calc R U . . .
H14D H -0.549534 0.885309 0.878347 0.077 Uiso 1 1 calc R U . . .
C222 C 1.9459(8) 0.1652(5) -0.3531(6) 0.059(3) Uani 1 1 d . . . . .
H22G H 1.960753 0.207545 -0.381390 0.071 Uiso 1 1 calc R U . . .
H22H H 1.965237 0.160408 -0.310616 0.071 Uiso 1 1 calc R U . . .
C51 C -0.2543(9) 0.6017(6) 0.8820(6) 0.062(3) Uani 1 1 d . . . . .
H51 H -0.263917 0.594763 0.840005 0.074 Uiso 1 1 calc R U . . .
C110 C 0.8212(8) 0.5756(5) 0.3458(6) 0.055(3) Uani 1 1 d . . . . .
H110 H 0.764579 0.579158 0.336341 0.066 Uiso 1 1 calc R U . . .
C58 C -0.0226(8) 0.3532(7) 0.8035(8) 0.075(4) Uani 1 1 d . . . . .
C73 C 0.2898(8) 0.4473(6) 0.7242(7) 0.061(3) Uani 1 1 d . . . . .
C57 C -0.1154(8) 0.3883(6) 0.8034(7) 0.068(3) Uani 1 1 d . . . . .
H57 H -0.143930 0.368049 0.780292 0.082 Uiso 1 1 calc R U . . .
C124 C 0.3593(9) 0.0062(5) 0.4411(6) 0.065(3) Uani 1 1 d . . . . .
H12E H 0.337109 -0.035166 0.441859 0.079 Uiso 1 1 calc R U . . .
H12F H 0.395871 -0.004553 0.474498 0.079 Uiso 1 1 calc R U . . .
C219 C 1.5856(9) 0.4842(6) -0.2817(7) 0.066(3) Uani 1 1 d . . . . .
H219 H 1.556649 0.523647 -0.307326 0.079 Uiso 1 1 calc R U . . .
C175 C 0.4912(8) 0.3982(5) 0.3749(6) 0.056(3) Uani 1 1 d . . . . .
H175 H 0.502060 0.412360 0.413261 0.067 Uiso 1 1 calc R U . . .
C227 C 1.6744(7) 0.1049(5) -0.1999(6) 0.054(3) Uani 1 1 d . . . . .
H227 H 1.716392 0.082871 -0.173356 0.064 Uiso 1 1 calc R U . . .
C260 C 0.3699(9) 0.4380(6) 0.9393(6) 0.067(3) Uani 1 1 d . . . . .
H260 H 0.425116 0.453764 0.924695 0.080 Uiso 1 1 calc R U . . .
C176 C 0.4591(8) 0.3395(6) 0.3829(6) 0.056(3) Uani 1 1 d . . . . .
H176 H 0.448683 0.313467 0.426935 0.068 Uiso 1 1 calc R U . . .
C122 C 0.3038(8) 0.1365(5) 0.4621(6) 0.055(3) Uani 1 1 d . . . . .
H122 H 0.340996 0.127799 0.495359 0.066 Uiso 1 1 calc R U . . .
C3 C 0.2532(8) 0.1566(5) 0.7096(6) 0.057(3) Uani 1 1 d . . . . .
H3A H 0.270964 0.194187 0.674398 0.069 Uiso 1 1 calc R U . . .
H3B H 0.279119 0.155085 0.748038 0.069 Uiso 1 1 calc R U . . .
C125 C 0.4248(8) 0.0194(5) 0.3654(6) 0.059(3) Uani 1 1 d . . . . .
H12G H 0.482008 -0.022592 0.351507 0.071 Uiso 1 1 calc R U . . .
H12H H 0.389751 0.026275 0.331509 0.071 Uiso 1 1 calc R U . . .
C83 C -0.2258(8) 0.9139(6) 0.9303(7) 0.067(3) Uani 1 1 d . . . . .
H83A H -0.253307 0.925848 0.891341 0.081 Uiso 1 1 calc R U . . .
H83B H -0.279248 0.918732 0.975683 0.081 Uiso 1 1 calc R U . . .
C142 C -0.4274(8) 0.8124(6) 0.8157(7) 0.070(4) Uani 1 1 d . . . . .
H14E H -0.396142 0.800778 0.852457 0.085 Uiso 1 1 calc R U . . .
H14F H -0.458178 0.775293 0.818620 0.085 Uiso 1 1 calc R U . . .
C78 C 0.0883(9) 0.6191(7) 0.7243(8) 0.075(4) Uani 1 1 d . . . . .
H78 H 0.052202 0.644698 0.694592 0.090 Uiso 1 1 calc R U . . .
C56 C -0.0320(9) 0.4495(6) 0.8642(8) 0.077(4) Uani 1 1 d . . . . .
H56 H -0.001411 0.470446 0.884770 0.092 Uiso 1 1 calc R U . . .
C223 C 2.0032(8) 0.0995(6) -0.3966(7) 0.066(3) Uani 1 1 d . . . . .
H22I H 2.072391 0.091940 -0.406976 0.080 Uiso 1 1 calc R U . . .
H22J H 1.990732 0.107040 -0.442230 0.080 Uiso 1 1 calc R U . . .
C159 C 0.2828(7) 0.8146(6) 0.4387(6) 0.057(3) Uani 1 1 d . . . . .
H159 H 0.285145 0.780032 0.476369 0.069 Uiso 1 1 calc R U . . .
C144 C -0.4596(8) 0.9450(6) 0.8201(6) 0.061(3) Uani 1 1 d . . . . .
H14G H -0.431119 0.940022 0.857797 0.073 Uiso 1 1 calc R U . . .
H14H H -0.509969 0.991442 0.824895 0.073 Uiso 1 1 calc R U . . .
C151 C 0.1091(7) 0.8382(6) 0.5666(5) 0.052(3) Uani 1 1 d . . . . .
H151 H 0.168491 0.821819 0.575467 0.062 Uiso 1 1 calc R U . . .
C84 C -0.1704(8) 0.9647(5) 0.9266(5) 0.055(3) Uani 1 1 d . . . . .
H84A H -0.213066 1.014202 0.928604 0.066 Uiso 1 1 calc R U . . .
H84B H -0.147803 0.955263 0.967975 0.066 Uiso 1 1 calc R U . . .
C55 C -0.1242(8) 0.4847(6) 0.8678(6) 0.059(3) Uani 1 1 d . . . . .
C131 C -0.0222(9) 0.3810(6) 0.5760(6) 0.069(3) Uani 1 1 d . . . . .
H131 H -0.081515 0.391702 0.567904 0.083 Uiso 1 1 calc R U . . .
C140 C -0.2905(9) 0.6981(6) 0.7000(7) 0.068(3) Uani 1 1 d . . . . .
H140 H -0.345061 0.710564 0.685147 0.082 Uiso 1 1 calc R U . . .
C251 C -0.4484(11) 0.4976(7) 1.0608(7) 0.072(4) Uani 1 1 d . . . . .
C127 C 0.2157(10) 0.2352(6) 0.5318(7) 0.073(4) Uani 1 1 d . . . . .
H127 H 0.266995 0.221005 0.550481 0.087 Uiso 1 1 calc R U . . .
C250 C -0.3513(10) 0.4600(6) 1.0408(6) 0.072(4) Uani 1 1 d . . . . .
H250 H -0.304948 0.483898 1.033367 0.087 Uiso 1 1 calc R U . . .
C156 C 0.2773(8) 0.9170(6) 0.3302(6) 0.065(3) Uani 1 1 d . . . . .
H156 H 0.274354 0.952642 0.293514 0.077 Uiso 1 1 calc R U . . .
C137 C -0.2200(9) 0.6260(6) 0.6858(8) 0.076(4) Uani 1 1 d . . . . .
C254 C -0.3946(12) 0.3542(8) 1.0435(9) 0.090(5) Uani 1 1 d . . . . .
H254 H -0.377898 0.304378 1.038419 0.108 Uiso 1 1 calc R U . . .
C138 C -0.1343(9) 0.6060(6) 0.6973(7) 0.075(4) Uani 1 1 d . . . . .
H138 H -0.119598 0.637808 0.719244 0.090 Uiso 1 1 calc R U . . .
C264 C 0.2704(10) 0.5534(6) 0.9984(7) 0.077(4) Uani 1 1 d . . . . .
H26A H 0.203876 0.575968 1.026798 0.115 Uiso 1 1 calc R U . . .
H26B H 0.312626 0.549845 1.025621 0.115 Uiso 1 1 calc R U . . .
H26C H 0.288169 0.582251 0.954921 0.115 Uiso 1 1 calc R U . . .
C242 C 0.5852(11) 0.6207(7) 0.5369(7) 0.079(4) Uani 1 1 d . . . . .
C248 C 0.5980(11) 0.5492(7) 0.5255(6) 0.085(5) Uani 1 1 d . . . . .
H248 H 0.659691 0.520843 0.498946 0.102 Uiso 1 1 calc R U . . .
C150 C 0.0249(8) 0.8380(6) 0.6207(6) 0.057(3) Uani 1 1 d . . . . .
H150 H 0.027989 0.821614 0.666612 0.069 Uiso 1 1 calc R U . . .
C249 C -0.3223(12) 0.3857(8) 1.0318(8) 0.091(5) Uani 1 1 d . . . . .
C263 C 0.1246(10) 0.3588(7) 1.0109(8) 0.089(5) Uani 1 1 d . . . . .
H26D H 0.144252 0.311799 0.991356 0.134 Uiso 1 1 calc R U . . .
H26E H 0.102918 0.354426 1.062649 0.134 Uiso 1 1 calc R U . . .
H26F H 0.072146 0.390836 0.995230 0.134 Uiso 1 1 calc R U . . .
C134 C -0.0847(9) 0.4943(6) 0.6415(8) 0.079(4) Uani 1 1 d . . . . .
C243 C 0.4940(9) 0.6573(6) 0.5788(7) 0.078(4) Uani 1 1 d . . . . .
H243 H 0.482684 0.705115 0.589227 0.093 Uiso 1 1 calc R U . . .
C79 C 0.1592(10) 0.5522(7) 0.7040(8) 0.080(4) Uani 1 1 d . . . . .
H79 H 0.171298 0.533195 0.660084 0.096 Uiso 1 1 calc R U . . .
C132 C -0.0107(8) 0.4264(6) 0.6159(8) 0.073(4) Uani 1 1 d . . . . .
C70 C 0.3711(10) 0.3457(8) 0.6490(9) 0.102(6) Uani 1 1 d . . . . .
H70 H 0.372437 0.319343 0.613029 0.122 Uiso 1 1 calc R U . . .
C59 C 0.0194(9) 0.3853(6) 0.8325(8) 0.077(4) Uani 1 1 d . . . . .
H59 H 0.083930 0.363584 0.830797 0.092 Uiso 1 1 calc R U . . .
C246 C 0.4359(12) 0.5586(7) 0.5919(8) 0.090(5) Uani 1 1 d . . . . .
H246 H 0.385077 0.537759 0.610691 0.107 Uiso 1 1 calc R U . . .
C247 C 0.5234(12) 0.5190(7) 0.5517(7) 0.081(4) Uani 1 1 d . . . . .
H247 H 0.533362 0.471331 0.541596 0.098 Uiso 1 1 calc R U . . .
C129 C 0.1481(13) 0.3423(8) 0.6024(11) 0.127(7) Uani 1 1 d . . . . .
H129 H 0.206561 0.329926 0.612231 0.152 Uiso 1 1 calc R U . . .
C71 C 0.2902(11) 0.4060(7) 0.6765(9) 0.101(6) Uani 1 1 d . . . . .
H71 H 0.236198 0.417076 0.661119 0.121 Uiso 1 1 calc R U . . .
C252 C -0.5181(11) 0.4653(9) 1.0727(8) 0.091(4) Uani 1 1 d . . . . .
H252 H -0.584367 0.490936 1.087682 0.109 Uiso 1 1 calc R U . . .
C136 C -0.2387(12) 0.5784(8) 0.6550(12) 0.128(8) Uani 1 1 d . . . . .
H136 H -0.298543 0.590397 0.647335 0.153 Uiso 1 1 calc R U . . .
C133 C 0.0725(13) 0.4039(8) 0.6312(13) 0.149(9) Uani 1 1 d . . . . .
H133 H 0.080190 0.430661 0.662730 0.179 Uiso 1 1 calc R U . . .
C245 C 0.3191(11) 0.6712(8) 0.6541(9) 0.105(6) Uani 1 1 d . . . . .
H24C H 0.319438 0.719431 0.658736 0.158 Uiso 1 1 calc R U . . .
H24D H 0.270702 0.673768 0.632887 0.158 Uiso 1 1 calc R U . . .
H24E H 0.304072 0.647298 0.700943 0.158 Uiso 1 1 calc R U . . .
C135 C -0.1729(12) 0.5138(7) 0.6348(12) 0.129(8) Uani 1 1 d . . . . .
H135 H -0.189627 0.481252 0.615413 0.155 Uiso 1 1 calc R U . . .
C261 C -0.4790(12) 0.5735(7) 1.0751(8) 0.096(5) Uani 1 1 d . . . . .
H26G H -0.422557 0.589643 1.064416 0.145 Uiso 1 1 calc R U . . .
H26H H -0.517241 0.600770 1.045292 0.145 Uiso 1 1 calc R U . . .
H26I H -0.517738 0.580828 1.124994 0.145 Uiso 1 1 calc R U . . .
C262 C -0.2186(12) 0.3439(8) 1.0115(10) 0.114(6) Uani 1 1 d . . . . .
H26J H -0.180258 0.376011 1.005930 0.172 Uiso 1 1 calc R U . . .
H26K H -0.208131 0.307546 1.048551 0.172 Uiso 1 1 calc R U . . .
H26L H -0.199299 0.320925 0.966737 0.172 Uiso 1 1 calc R U . . .
C253 C -0.4854(16) 0.3924(11) 1.0613(11) 0.127(7) Uani 1 1 d . . . . .
H253 H -0.531516 0.368838 1.066811 0.152 Uiso 1 1 calc R U . . .
C241 C 0.6692(15) 0.6550(11) 0.5144(11) 0.158(9) Uani 1 1 d . . . . .
H24F H 0.727990 0.621996 0.485146 0.237 Uiso 1 1 calc R U . . .
H24G H 0.652781 0.699580 0.487212 0.237 Uiso 1 1 calc R U . . .
H24H H 0.679045 0.664773 0.556732 0.237 Uiso 1 1 calc R U . . .


_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
N8 C147 1.257(13) . ?
N8 C146 1.489(11) . ?
N15 C100 1.258(12) . ?
N15 C101 1.477(10) . ?
N4 C20 1.250(12) . ?
N4 C21 1.495(12) . ?
N20 C240 1.272(12) . ?
N20 C182 1.464(12) . ?
N13 C87 1.284(14) . ?
N13 C86 1.465(11) . ?
N2 C47 1.292(13) . ?
N2 C46 1.451(12) . ?
N21 C207 1.273(13) . ?
N21 C206 1.478(12) . ?
N3 C26 1.267(13) . ?
N3 C40 1.485(11) . ?
N19 C187 1.247(13) . ?
N19 C181 1.455(11) . ?
N1 C39 1.214(13) . ?
N1 C41 1.505(12) . ?
N18 C120 1.283(13) . ?
N18 C61 1.454(13) . ?
N10 C180 1.319(13) . ?
N10 C121 1.481(13) . ?
N14 C80 1.260(13) . ?
N14 C81 1.478(12) . ?
C97 C98 1.360(15) . ?
C97 C96 1.360(15) . ?
C97 C100 1.483(12) . ?
N7 C140 1.283(15) . ?
N7 C141 1.457(12) . ?
N12 C167 1.240(13) . ?
N12 C166 1.489(12) . ?
N23 C220 1.280(13) . ?
N23 C221 1.456(12) . ?
N17 C67 1.285(13) . ?
N17 C62 1.487(13) . ?
N11 C160 1.252(13) . ?
N11 C161 1.456(11) . ?
C95 C94 1.362(14) . ?
C95 C96 1.403(13) . ?
C95 H95 0.9500 . ?
C157 C158 1.381(14) . ?
C157 C156 1.404(14) . ?
C157 C160 1.446(12) . ?
N24 C227 1.300(13) . ?
N24 C226 1.488(12) . ?
N5 C60 1.313(14) . ?
N5 C2 1.452(12) . ?
N22 C200 1.271(13) . ?
N22 C201 1.491(11) . ?
C100 H100 0.9500 . ?
C101 C106 1.507(12) . ?
C101 C102 1.519(12) . ?
C101 H101 1.0000 . ?
C196 C195 1.395(13) . ?
C196 C197 1.410(14) . ?
C196 H196 0.9500 . ?
N16 C107 1.299(13) . ?
N16 C106 1.479(12) . ?
C198 C197 1.363(14) . ?
C198 C199 1.371(13) . ?
C198 H198 0.9500 . ?
C96 H96 0.9500 . ?
C197 C200 1.475(12) . ?
C93 C92 1.364(14) . ?
C93 C91 1.400(14) . ?
C93 C94 1.483(12) . ?
N9 C127 1.253(15) . ?
N9 C122 1.470(13) . ?
C161 C162 1.488(13) . ?
C161 C166 1.522(12) . ?
C161 H161 1.0000 . ?
C80 C77 1.493(14) . ?
C80 H80 0.9500 . ?
C16 C15 1.390(13) . ?
C16 C17 1.402(14) . ?
C16 H16 0.9500 . ?
C88 C89 1.356(14) . ?
C88 C90 1.403(14) . ?
C88 C87 1.477(13) . ?
C11 C10 1.381(13) . ?
C11 C13 1.405(14) . ?
C11 H11 0.9500 . ?
C15 C14 1.427(13) . ?
C15 H15 0.9500 . ?
C154 C155 1.353(15) . ?
C154 C159 1.397(14) . ?
C154 C153 1.510(13) . ?
C94 C99 1.399(14) . ?
C195 C194 1.383(14) . ?
C195 H195 0.9500 . ?
C47 C48 1.474(14) . ?
C47 H47 0.9500 . ?
C181 C186 1.509(13) . ?
C181 C182 1.534(13) . ?
C181 H181 1.0000 . ?
C27 C28 1.383(15) . ?
C27 C32 1.399(14) . ?
C27 C26 1.473(13) . ?
C41 C42 1.510(13) . ?
C41 C46 1.507(14) . ?
C41 H41 1.0000 . ?
C166 C165 1.527(12) . ?
C166 H166 1.0000 . ?
C235 C234 1.386(15) . ?
C235 C236 1.395(13) . ?
C235 H235 0.9500 . ?
C164 C165 1.521(13) . ?
C164 C163 1.533(14) . ?
C164 H16A 0.9900 . ?
C164 H16B 0.9900 . ?
C148 C150 1.363(15) . ?
C148 C149 1.402(15) . ?
C148 C147 1.451(13) . ?
C173 C172 1.387(14) . ?
C173 C168 1.395(14) . ?
C173 H173 0.9500 . ?
C182 C183 1.558(12) . ?
C182 H182 1.0000 . ?
C21 C40 1.513(14) . ?
C21 C22 1.507(12) . ?
C21 H21 1.0000 . ?
C36 C37 1.389(16) . ?
C36 C35 1.406(15) . ?
C36 C39 1.490(14) . ?
C33 C34 1.360(15) . ?
C33 C38 1.367(15) . ?
C33 C30 1.488(12) . ?
N6 C7 1.290(12) . ?
N6 C1 1.483(13) . ?
C238 C237 1.368(14) . ?
C238 C239 1.410(13) . ?
C238 H238 0.9500 . ?
C26 H26 0.9500 . ?
C208 C212 1.355(15) . ?
C208 C209 1.388(16) . ?
C208 C207 1.497(14) . ?
C168 C169 1.421(15) . ?
C168 C167 1.450(14) . ?
C200 H200 0.9500 . ?
C10 C8 1.380(14) . ?
C10 H10 0.9500 . ?
C183 C184 1.542(13) . ?
C183 H18A 0.9900 . ?
C183 H18B 0.9900 . ?
C32 C31 1.393(13) . ?
C32 H32 0.9500 . ?
C192 C189 1.398(13) . ?
C192 C193 1.440(14) . ?
C192 H192 0.9500 . ?
C194 C199 1.373(14) . ?
C194 C193 1.485(13) . ?
C187 C188 1.484(13) . ?
C187 H187 0.9500 . ?
C12 C9 1.387(13) . ?
C12 C13 1.405(13) . ?
C12 H12 0.9500 . ?
C42 C43 1.530(12) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C39 H39 0.9500 . ?
C46 C45 1.515(13) . ?
C46 H46 1.0000 . ?
C162 C163 1.539(13) . ?
C162 H16C 0.9900 . ?
C162 H16D 0.9900 . ?
C225 C226 1.509(13) . ?
C225 C224 1.537(14) . ?
C225 H22A 0.9900 . ?
C225 H22B 0.9900 . ?
C239 C234 1.389(13) . ?
C239 H239 0.9500 . ?
C146 C141 1.507(13) . ?
C146 C145 1.526(12) . ?
C146 H146 1.0000 . ?
C8 C9 1.405(14) . ?
C8 C7 1.483(13) . ?
C236 C237 1.381(13) . ?
C236 H236 0.9500 . ?
C38 C37 1.411(14) . ?
C38 H38 0.9500 . ?
C207 H207 0.9500 . ?
C120 C118 1.463(14) . ?
C120 H120 0.9500 . ?
C199 H199 0.9500 . ?
C165 H16E 0.9900 . ?
C165 H16F 0.9900 . ?
C109 C110 1.384(14) . ?
C109 C108 1.438(16) . ?
C109 H109 0.9500 . ?
C193 C191 1.402(15) . ?
C147 H147 0.9500 . ?
C153 C152 1.380(15) . ?
C153 C151 1.401(15) . ?
C28 C29 1.388(14) . ?
C28 H28 0.9500 . ?
C232 C233 1.375(14) . ?
C232 C231 1.402(15) . ?
C232 H232 0.9500 . ?
C102 C103 1.514(12) . ?
C102 H10A 0.9900 . ?
C102 H10B 0.9900 . ?
C104 C105 1.501(14) . ?
C104 C103 1.521(14) . ?
C104 H10C 0.9900 . ?
C104 H10D 0.9900 . ?
C37 H37 0.9500 . ?
C89 C92 1.393(13) . ?
C89 H89 0.9500 . ?
C13 C14 1.460(13) . ?
C188 C189 1.379(15) . ?
C188 C190 1.398(14) . ?
C52 C53 1.375(17) . ?
C52 C49 1.392(15) . ?
C52 H52 0.9500 . ?
C17 C18 1.383(14) . ?
C17 C20 1.470(13) . ?
C259 C260 1.400(15) . ?
C259 C258 1.411(15) . ?
C259 C264 1.498(15) . ?
C116 C114 1.374(15) . ?
C116 C117 1.380(13) . ?
C116 H116 0.9500 . ?
C191 C190 1.394(13) . ?
C191 H191 0.9500 . ?
C184 C185 1.506(14) . ?
C184 H18C 0.9900 . ?
C184 H18D 0.9900 . ?
C14 C19 1.382(14) . ?
C68 C69 1.322(15) . ?
C68 C70 1.378(18) . ?
C68 C67 1.437(13) . ?
C186 C185 1.527(12) . ?
C186 H18E 0.9900 . ?
C186 H18F 0.9900 . ?
C86 C85 1.538(13) . ?
C86 C81 1.541(13) . ?
C86 H86 1.0000 . ?
C160 H160 0.9500 . ?
C2 C1 1.521(13) . ?
C2 C3 1.533(14) . ?
C2 H2 1.0000 . ?
C189 H189 0.9500 . ?
C228 C233 1.377(14) . ?
C228 C229 1.396(15) . ?
C228 C227 1.474(13) . ?
C106 C105 1.524(13) . ?
C106 H106 1.0000 . ?
C201 C202 1.488(13) . ?
C201 C206 1.517(13) . ?
C201 H201 1.0000 . ?
C226 C221 1.507(12) . ?
C226 H226 1.0000 . ?
C61 C66 1.509(13) . ?
C61 C62 1.523(13) . ?
C61 H61 1.0000 . ?
C234 C231 1.498(13) . ?
C231 C230 1.361(13) . ?
C163 H16G 0.9900 . ?
C163 H16H 0.9900 . ?
C240 C237 1.466(14) . ?
C240 H240 0.9500 . ?
C9 H9 0.9500 . ?
C91 C90 1.395(13) . ?
C91 H91 0.9500 . ?
C103 H10E 0.9900 . ?
C103 H10F 0.9900 . ?
C66 C65 1.533(14) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C19 C18 1.405(14) . ?
C19 H19 0.9500 . ?
C180 C177 1.493(13) . ?
C180 H180 0.9500 . ?
C67 H67 0.9500 . ?
C22 C23 1.543(14) . ?
C22 H22C 0.9900 . ?
C22 H22D 0.9900 . ?
C29 C30 1.368(14) . ?
C29 H29 0.9500 . ?
C111 C112 1.328(15) . ?
C111 C110 1.401(13) . ?
C111 C114 1.487(13) . ?
C81 C82 1.508(13) . ?
C81 H81 1.0000 . ?
C121 C126 1.544(13) . ?
C121 C122 1.543(14) . ?
C121 H121 1.0000 . ?
C25 C24 1.482(14) . ?
C25 C40 1.532(13) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C34 C35 1.415(13) . ?
C34 H34 0.9500 . ?
C117 C118 1.418(14) . ?
C117 H117 0.9500 . ?
C75 C76 1.373(14) . ?
C75 C74 1.391(16) . ?
C75 H75 0.9500 . ?
C64 C63 1.520(15) . ?
C64 C65 1.532(14) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C87 H87 0.9500 . ?
C20 H20 0.9500 . ?
C118 C119 1.376(15) . ?
C209 C210 1.389(13) . ?
C209 H209 0.9500 . ?
C230 C229 1.383(14) . ?
C230 H230 0.9500 . ?
C149 C152 1.419(14) . ?
C149 H149 0.9500 . ?
C172 C171 1.419(15) . ?
C172 H172 0.9500 . ?
C179 C174 1.379(15) . ?
C179 C178 1.403(14) . ?
C179 H179 0.9500 . ?
C23 C24 1.523(17) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C90 H90 0.9500 . ?
C213 C211 1.380(16) . ?
C213 C210 1.421(15) . ?
C213 C214 1.471(14) . ?
C214 C219 1.370(16) . ?
C214 C215 1.403(14) . ?
C177 C176 1.384(16) . ?
C177 C178 1.401(15) . ?
C145 C144 1.529(13) . ?
C145 H14A 0.9900 . ?
C145 H14B 0.9900 . ?
C5 C6 1.525(15) . ?
C5 C4 1.532(14) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C229 H229 0.9500 . ?
C30 C31 1.426(15) . ?
C48 C50 1.370(16) . ?
C48 C49 1.402(16) . ?
C167 H167 0.9500 . ?
C35 H35 0.9500 . ?
C62 C63 1.531(13) . ?
C62 H62 1.0000 . ?
C205 C204 1.526(13) . ?
C205 C206 1.533(13) . ?
C205 H20A 0.9900 . ?
C205 H20B 0.9900 . ?
C45 C44 1.498(14) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C108 C113 1.377(14) . ?
C108 C107 1.435(14) . ?
C178 H178 0.9500 . ?
C72 C73 1.381(17) . ?
C72 C69 1.417(15) . ?
C72 H72 0.9500 . ?
C139 C138 1.385(15) . ?
C139 C134 1.387(17) . ?
C139 H139 0.9500 . ?
C206 H206 1.0000 . ?
C221 C222 1.530(14) . ?
C221 H221 1.0000 . ?
C218 C217 1.374(15) . ?
C218 C219 1.394(15) . ?
C218 H218 0.9500 . ?
C155 C156 1.385(14) . ?
C155 H155 0.9500 . ?
C82 C83 1.519(15) . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
C49 H49 0.9500 . ?
C152 H152 0.9500 . ?
C74 C79 1.429(18) . ?
C74 C73 1.486(14) . ?
C43 C44 1.514(15) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C92 H92 0.9500 . ?
C1 C6 1.504(13) . ?
C1 H1 1.0000 . ?
C40 H40 1.0000 . ?
C141 C142 1.533(13) . ?
C141 H141 1.0000 . ?
C224 C223 1.541(15) . ?
C224 H22E 0.9900 . ?
C224 H22F 0.9900 . ?
C170 C171 1.379(14) . ?
C170 C169 1.392(14) . ?
C170 H170 0.9500 . ?
C85 C84 1.486(13) . ?
C85 H85A 0.9900 . ?
C85 H85B 0.9900 . ?
C99 C98 1.383(14) . ?
C99 H99 0.9500 . ?
C114 C115 1.429(15) . ?
C128 C130 1.337(18) . ?
C128 C129 1.42(2) . ?
C128 C127 1.481(16) . ?
C50 C51 1.385(14) . ?
C50 H50 0.9500 . ?
C216 C215 1.364(14) . ?
C216 C217 1.377(15) . ?
C216 H216 0.9500 . ?
C174 C175 1.400(14) . ?
C174 C171 1.508(14) . ?
C69 H69 0.9500 . ?
C217 C220 1.487(14) . ?
C7 H7 0.9500 . ?
C113 C112 1.371(15) . ?
C113 H113 0.9500 . ?
C185 H18G 0.9900 . ?
C185 H18H 0.9900 . ?
C77 C78 1.354(17) . ?
C77 C76 1.374(17) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C98 H98 0.9500 . ?
C258 C257 1.359(15) . ?
C258 H258 0.9500 . ?
C31 H31 0.9500 . ?
C220 H220 0.9500 . ?
C107 H107 0.9500 . ?
C105 H10G 0.9900 . ?
C105 H10H 0.9900 . ?
C76 H76 0.9500 . ?
C130 C131 1.387(15) . ?
C130 H130 0.9500 . ?
C210 H210 0.9500 . ?
C215 H215 0.9500 . ?
C233 H233 0.9500 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C202 C203 1.519(14) . ?
C202 H20C 0.9900 . ?
C202 H20D 0.9900 . ?
C18 H18 0.9500 . ?
C53 C51 1.412(16) . ?
C53 C55 1.441(14) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C204 C203 1.503(15) . ?
C204 H20E 0.9900 . ?
C204 H20F 0.9900 . ?
C126 C125 1.526(14) . ?
C126 H12A 0.9900 . ?
C126 H12B 0.9900 . ?
C212 C211 1.407(15) . ?
C212 H212 0.9500 . ?
C115 C119 1.400(14) . ?
C115 H115 0.9500 . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C256 C255 1.359(18) . ?
C256 C257 1.410(16) . ?
C256 H256 0.9500 . ?
C123 C122 1.499(14) . ?
C123 C124 1.519(14) . ?
C123 H12C 0.9900 . ?
C123 H12D 0.9900 . ?
C54 C57 1.381(15) . ?
C54 C55 1.404(16) . ?
C54 H54 0.9500 . ?
C255 C260 1.407(17) . ?
C255 H255 0.9500 . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C60 C58 1.483(15) . ?
C60 H60 0.9500 . ?
C190 H190 0.9500 . ?
C158 C159 1.390(14) . ?
C158 H158 0.9500 . ?
C112 H112 0.9500 . ?
C169 H169 0.9500 . ?
C211 H211 0.9500 . ?
C244 C246 1.384(17) . ?
C244 C243 1.375(18) . ?
C244 C245 1.550(18) . ?
C203 H20G 0.9900 . ?
C203 H20H 0.9900 . ?
C4 C3 1.522(14) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C257 C263 1.518(17) . ?
C119 H119 0.9500 . ?
C143 C144 1.518(15) . ?
C143 C142 1.542(14) . ?
C143 H14C 0.9900 . ?
C143 H14D 0.9900 . ?
C222 C223 1.518(15) . ?
C222 H22G 0.9900 . ?
C222 H22H 0.9900 . ?
C51 H51 0.9500 . ?
C110 H110 0.9500 . ?
C58 C59 1.357(18) . ?
C58 C57 1.390(17) . ?
C73 C71 1.355(18) . ?
C57 H57 0.9500 . ?
C124 C125 1.551(14) . ?
C124 H12E 0.9900 . ?
C124 H12F 0.9900 . ?
C219 H219 0.9500 . ?
C175 C176 1.383(15) . ?
C175 H175 0.9500 . ?
C227 H227 0.9500 . ?
C260 H260 0.9500 . ?
C176 H176 0.9500 . ?
C122 H122 1.0000 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C125 H12G 0.9900 . ?
C125 H12H 0.9900 . ?
C83 C84 1.512(16) . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
C142 H14E 0.9900 . ?
C142 H14F 0.9900 . ?
C78 C79 1.429(16) . ?
C78 H78 0.9500 . ?
C56 C55 1.360(16) . ?
C56 C59 1.376(15) . ?
C56 H56 0.9500 . ?
C223 H22I 0.9900 . ?
C223 H22J 0.9900 . ?
C159 H159 0.9500 . ?
C144 H14G 0.9900 . ?
C144 H14H 0.9900 . ?
C151 C150 1.383(14) . ?
C151 H151 0.9500 . ?
C84 H84A 0.9900 . ?
C84 H84B 0.9900 . ?
C131 C132 1.389(17) . ?
C131 H131 0.9500 . ?
C140 C137 1.488(15) . ?
C140 H140 0.9500 . ?
C251 C252 1.375(19) . ?
C251 C250 1.392(18) . ?
C251 C261 1.466(17) . ?
C127 H127 0.9500 . ?
C250 C249 1.416(18) . ?
C250 H250 0.9500 . ?
C156 H156 0.9500 . ?
C137 C136 1.36(2) . ?
C137 C138 1.362(19) . ?
C254 C253 1.32(2) . ?
C254 C249 1.40(2) . ?
C254 H254 0.9500 . ?
C138 H138 0.9500 . ?
C264 H26A 0.9800 . ?
C264 H26B 0.9800 . ?
C264 H26C 0.9800 . ?
C242 C243 1.389(17) . ?
C242 C248 1.412(18) . ?
C242 C241 1.57(3) . ?
C248 C247 1.39(2) . ?
C248 H248 0.9500 . ?
C150 H150 0.9500 . ?
C249 C262 1.50(2) . ?
C263 H26D 0.9800 . ?
C263 H26E 0.9800 . ?
C263 H26F 0.9800 . ?
C134 C135 1.356(19) . ?
C134 C132 1.480(15) . ?
C243 H243 0.9500 . ?
C79 H79 0.9500 . ?
C132 C133 1.36(2) . ?
C70 C71 1.432(17) . ?
C70 H70 0.9500 . ?
C59 H59 0.9500 . ?
C246 C247 1.360(19) . ?
C246 H246 0.9500 . ?
C247 H247 0.9500 . ?
C129 C133 1.418(19) . ?
C129 H129 0.9500 . ?
C71 H71 0.9500 . ?
C252 C253 1.39(2) . ?
C252 H252 0.9500 . ?
C136 C135 1.367(19) . ?
C136 H136 0.9500 . ?
C133 H133 0.9500 . ?
C245 H24C 0.9800 . ?
C245 H24D 0.9800 . ?
C245 H24E 0.9800 . ?
C135 H135 0.9500 . ?
C261 H26G 0.9800 . ?
C261 H26H 0.9800 . ?
C261 H26I 0.9800 . ?
C262 H26J 0.9800 . ?
C262 H26K 0.9800 . ?
C262 H26L 0.9800 . ?
C253 H253 0.9500 . ?
C241 H24F 0.9800 . ?
C241 H24G 0.9800 . ?
C241 H24H 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
C147 N8 C146 116.5(9) . . ?
C100 N15 C101 118.1(8) . . ?
C20 N4 C21 117.5(9) . . ?
C240 N20 C182 116.9(9) . . ?
C87 N13 C86 115.0(9) . . ?
C47 N2 C46 117.1(10) . . ?
C207 N21 C206 114.2(10) . . ?
C26 N3 C40 117.7(9) . . ?
C187 N19 C181 117.8(9) . . ?
C39 N1 C41 116.8(10) . . ?
C120 N18 C61 117.6(10) . . ?
C180 N10 C121 113.6(10) . . ?
C80 N14 C81 117.8(10) . . ?
C98 C97 C96 120.1(9) . . ?
C98 C97 C100 120.6(10) . . ?
C96 C97 C100 119.2(9) . . ?
C140 N7 C141 116.1(10) . . ?
C167 N12 C166 118.5(10) . . ?
C220 N23 C221 118.1(9) . . ?
C67 N17 C62 117.1(10) . . ?
C160 N11 C161 120.5(9) . . ?
C94 C95 C96 121.2(10) . . ?
C94 C95 H95 119.4 . . ?
C96 C95 H95 119.4 . . ?
C158 C157 C156 117.1(9) . . ?
C158 C157 C160 122.4(9) . . ?
C156 C157 C160 120.5(9) . . ?
C227 N24 C226 114.4(9) . . ?
C60 N5 C2 115.0(10) . . ?
C200 N22 C201 115.4(10) . . ?
N15 C100 C97 125.4(10) . . ?
N15 C100 H100 117.3 . . ?
C97 C100 H100 117.3 . . ?
N15 C101 C106 109.9(7) . . ?
N15 C101 C102 110.1(7) . . ?
C106 C101 C102 112.4(8) . . ?
N15 C101 H101 108.1 . . ?
C106 C101 H101 108.1 . . ?
C102 C101 H101 108.1 . . ?
C195 C196 C197 119.4(10) . . ?
C195 C196 H196 120.3 . . ?
C197 C196 H196 120.3 . . ?
C107 N16 C106 117.3(10) . . ?
C197 C198 C199 121.5(10) . . ?
C197 C198 H198 119.2 . . ?
C199 C198 H198 119.2 . . ?
C97 C96 C95 120.1(10) . . ?
C97 C96 H96 119.9 . . ?
C95 C96 H96 119.9 . . ?
C198 C197 C196 118.6(8) . . ?
C198 C197 C200 118.1(10) . . ?
C196 C197 C200 123.2(10) . . ?
C92 C93 C91 117.5(8) . . ?
C92 C93 C94 122.1(9) . . ?
C91 C93 C94 120.4(9) . . ?
C127 N9 C122 117.1(12) . . ?
N11 C161 C162 110.9(7) . . ?
N11 C161 C166 110.1(7) . . ?
C162 C161 C166 111.5(9) . . ?
N11 C161 H161 108.1 . . ?
C162 C161 H161 108.1 . . ?
C166 C161 H161 108.1 . . ?
N14 C80 C77 125.0(11) . . ?
N14 C80 H80 117.5 . . ?
C77 C80 H80 117.5 . . ?
C15 C16 C17 121.2(9) . . ?
C15 C16 H16 119.4 . . ?
C17 C16 H16 119.4 . . ?
C89 C88 C90 118.7(9) . . ?
C89 C88 C87 122.6(10) . . ?
C90 C88 C87 118.7(9) . . ?
C10 C11 C13 121.4(9) . . ?
C10 C11 H11 119.3 . . ?
C13 C11 H11 119.3 . . ?
C16 C15 C14 120.5(9) . . ?
C16 C15 H15 119.7 . . ?
C14 C15 H15 119.7 . . ?
C155 C154 C159 120.1(9) . . ?
C155 C154 C153 121.2(9) . . ?
C159 C154 C153 118.7(9) . . ?
C95 C94 C99 117.2(9) . . ?
C95 C94 C93 121.8(10) . . ?
C99 C94 C93 121.0(9) . . ?
C194 C195 C196 120.6(10) . . ?
C194 C195 H195 119.7 . . ?
C196 C195 H195 119.7 . . ?
N2 C47 C48 123.4(11) . . ?
N2 C47 H47 118.3 . . ?
C48 C47 H47 118.3 . . ?
N19 C181 C186 110.8(7) . . ?
N19 C181 C182 108.6(8) . . ?
C186 C181 C182 109.6(8) . . ?
N19 C181 H181 109.3 . . ?
C186 C181 H181 109.3 . . ?
C182 C181 H181 109.3 . . ?
C28 C27 C32 118.1(9) . . ?
C28 C27 C26 121.2(10) . . ?
C32 C27 C26 120.7(10) . . ?
N1 C41 C42 111.7(7) . . ?
N1 C41 C46 114.6(8) . . ?
C42 C41 C46 113.2(9) . . ?
N1 C41 H41 105.4 . . ?
C42 C41 H41 105.4 . . ?
C46 C41 H41 105.4 . . ?
N12 C166 C165 110.3(7) . . ?
N12 C166 C161 110.1(8) . . ?
C165 C166 C161 111.6(8) . . ?
N12 C166 H166 108.2 . . ?
C165 C166 H166 108.2 . . ?
C161 C166 H166 108.2 . . ?
C234 C235 C236 121.0(9) . . ?
C234 C235 H235 119.5 . . ?
C236 C235 H235 119.5 . . ?
C165 C164 C163 112.6(9) . . ?
C165 C164 H16A 109.1 . . ?
C163 C164 H16A 109.1 . . ?
C165 C164 H16B 109.1 . . ?
C163 C164 H16B 109.1 . . ?
H16A C164 H16B 107.8 . . ?
C150 C148 C149 118.5(9) . . ?
C150 C148 C147 119.4(10) . . ?
C149 C148 C147 122.1(10) . . ?
C172 C173 C168 122.2(10) . . ?
C172 C173 H173 118.9 . . ?
C168 C173 H173 118.9 . . ?
N20 C182 C181 110.0(8) . . ?
N20 C182 C183 107.4(7) . . ?
C181 C182 C183 108.6(8) . . ?
N20 C182 H182 110.2 . . ?
C181 C182 H182 110.2 . . ?
C183 C182 H182 110.2 . . ?
N4 C21 C40 108.7(8) . . ?
N4 C21 C22 108.8(7) . . ?
C40 C21 C22 110.8(8) . . ?
N4 C21 H21 109.5 . . ?
C40 C21 H21 109.5 . . ?
C22 C21 H21 109.5 . . ?
C37 C36 C35 118.2(9) . . ?
C37 C36 C39 119.8(10) . . ?
C35 C36 C39 121.9(11) . . ?
C34 C33 C38 118.3(9) . . ?
C34 C33 C30 118.8(9) . . ?
C38 C33 C30 122.9(10) . . ?
C7 N6 C1 116.1(10) . . ?
C237 C238 C239 120.9(9) . . ?
C237 C238 H238 119.6 . . ?
C239 C238 H238 119.6 . . ?
N3 C26 C27 120.9(10) . . ?
N3 C26 H26 119.5 . . ?
C27 C26 H26 119.5 . . ?
C212 C208 C209 119.4(10) . . ?
C212 C208 C207 117.2(11) . . ?
C209 C208 C207 123.4(10) . . ?
C173 C168 C169 118.1(9) . . ?
C173 C168 C167 121.2(10) . . ?
C169 C168 C167 120.6(10) . . ?
N22 C200 C197 124.8(11) . . ?
N22 C200 H200 117.6 . . ?
C197 C200 H200 117.6 . . ?
C11 C10 C8 121.5(10) . . ?
C11 C10 H10 119.3 . . ?
C8 C10 H10 119.3 . . ?
C184 C183 C182 112.5(7) . . ?
C184 C183 H18A 109.1 . . ?
C182 C183 H18A 109.1 . . ?
C184 C183 H18B 109.1 . . ?
C182 C183 H18B 109.1 . . ?
H18A C183 H18B 107.8 . . ?
C31 C32 C27 120.0(10) . . ?
C31 C32 H32 120.0 . . ?
C27 C32 H32 120.0 . . ?
C189 C192 C193 119.4(10) . . ?
C189 C192 H192 120.3 . . ?
C193 C192 H192 120.3 . . ?
C199 C194 C195 118.9(9) . . ?
C199 C194 C193 119.3(10) . . ?
C195 C194 C193 121.8(10) . . ?
N19 C187 C188 122.6(10) . . ?
N19 C187 H187 118.7 . . ?
C188 C187 H187 118.7 . . ?
C9 C12 C13 121.7(10) . . ?
C9 C12 H12 119.2 . . ?
C13 C12 H12 119.2 . . ?
C41 C42 C43 112.3(8) . . ?
C41 C42 H42A 109.1 . . ?
C43 C42 H42A 109.1 . . ?
C41 C42 H42B 109.1 . . ?
C43 C42 H42B 109.1 . . ?
H42A C42 H42B 107.9 . . ?
N1 C39 C36 123.1(11) . . ?
N1 C39 H39 118.4 . . ?
C36 C39 H39 118.4 . . ?
N2 C46 C41 111.6(9) . . ?
N2 C46 C45 109.7(8) . . ?
C41 C46 C45 109.5(9) . . ?
N2 C46 H46 108.7 . . ?
C41 C46 H46 108.7 . . ?
C45 C46 H46 108.7 . . ?
C161 C162 C163 113.2(8) . . ?
C161 C162 H16C 108.9 . . ?
C163 C162 H16C 108.9 . . ?
C161 C162 H16D 108.9 . . ?
C163 C162 H16D 108.9 . . ?
H16C C162 H16D 107.8 . . ?
C226 C225 C224 109.9(9) . . ?
C226 C225 H22A 109.7 . . ?
C224 C225 H22A 109.7 . . ?
C226 C225 H22B 109.7 . . ?
C224 C225 H22B 109.7 . . ?
H22A C225 H22B 108.2 . . ?
C234 C239 C238 120.4(9) . . ?
C234 C239 H239 119.8 . . ?
C238 C239 H239 119.8 . . ?
N8 C146 C141 110.2(7) . . ?
N8 C146 C145 109.8(7) . . ?
C141 C146 C145 111.1(8) . . ?
N8 C146 H146 108.6 . . ?
C141 C146 H146 108.6 . . ?
C145 C146 H146 108.6 . . ?
C10 C8 C9 118.3(9) . . ?
C10 C8 C7 117.1(10) . . ?
C9 C8 C7 124.6(9) . . ?
C237 C236 C235 120.6(10) . . ?
C237 C236 H236 119.7 . . ?
C235 C236 H236 119.7 . . ?
C33 C38 C37 121.9(11) . . ?
C33 C38 H38 119.1 . . ?
C37 C38 H38 119.1 . . ?
N21 C207 C208 123.8(11) . . ?
N21 C207 H207 118.1 . . ?
C208 C207 H207 118.1 . . ?
N18 C120 C118 124.6(11) . . ?
N18 C120 H120 117.7 . . ?
C118 C120 H120 117.7 . . ?
C194 C199 C198 121.0(10) . . ?
C194 C199 H199 119.5 . . ?
C198 C199 H199 119.5 . . ?
C166 C165 C164 110.7(8) . . ?
C166 C165 H16E 109.5 . . ?
C164 C165 H16E 109.5 . . ?
C166 C165 H16F 109.5 . . ?
C164 C165 H16F 109.5 . . ?
H16E C165 H16F 108.1 . . ?
C110 C109 C108 118.0(10) . . ?
C110 C109 H109 121.0 . . ?
C108 C109 H109 121.0 . . ?
C191 C193 C192 118.0(9) . . ?
C191 C193 C194 120.5(9) . . ?
C192 C193 C194 121.5(10) . . ?
N8 C147 C148 126.0(10) . . ?
N8 C147 H147 117.0 . . ?
C148 C147 H147 117.0 . . ?
C152 C153 C151 118.6(9) . . ?
C152 C153 C154 120.5(10) . . ?
C151 C153 C154 121.0(10) . . ?
C27 C28 C29 122.4(10) . . ?
C27 C28 H28 118.8 . . ?
C29 C28 H28 118.8 . . ?
C233 C232 C231 121.5(10) . . ?
C233 C232 H232 119.2 . . ?
C231 C232 H232 119.2 . . ?
C103 C102 C101 110.4(8) . . ?
C103 C102 H10A 109.6 . . ?
C101 C102 H10A 109.6 . . ?
C103 C102 H10B 109.6 . . ?
C101 C102 H10B 109.6 . . ?
H10A C102 H10B 108.1 . . ?
C105 C104 C103 110.1(9) . . ?
C105 C104 H10C 109.6 . . ?
C103 C104 H10C 109.6 . . ?
C105 C104 H10D 109.6 . . ?
C103 C104 H10D 109.6 . . ?
H10C C104 H10D 108.2 . . ?
C36 C37 C38 120.0(10) . . ?
C36 C37 H37 120.0 . . ?
C38 C37 H37 120.0 . . ?
C88 C89 C92 120.8(10) . . ?
C88 C89 H89 119.6 . . ?
C92 C89 H89 119.6 . . ?
C12 C13 C11 116.7(9) . . ?
C12 C13 C14 123.6(9) . . ?
C11 C13 C14 119.6(9) . . ?
C189 C188 C190 120.1(9) . . ?
C189 C188 C187 119.4(9) . . ?
C190 C188 C187 120.4(10) . . ?
C53 C52 C49 124.1(11) . . ?
C53 C52 H52 118.0 . . ?
C49 C52 H52 118.0 . . ?
C18 C17 C16 118.2(9) . . ?
C18 C17 C20 120.7(9) . . ?
C16 C17 C20 121.0(9) . . ?
C260 C259 C258 119.9(10) . . ?
C260 C259 C264 119.7(11) . . ?
C258 C259 C264 120.4(9) . . ?
C114 C116 C117 122.4(10) . . ?
C114 C116 H116 118.8 . . ?
C117 C116 H116 118.8 . . ?
C190 C191 C193 121.2(10) . . ?
C190 C191 H191 119.4 . . ?
C193 C191 H191 119.4 . . ?
C185 C184 C183 111.2(9) . . ?
C185 C184 H18C 109.4 . . ?
C183 C184 H18C 109.4 . . ?
C185 C184 H18D 109.4 . . ?
C183 C184 H18D 109.4 . . ?
H18C C184 H18D 108.0 . . ?
C19 C14 C15 117.5(9) . . ?
C19 C14 C13 122.5(8) . . ?
C15 C14 C13 119.9(9) . . ?
C69 C68 C70 118.3(11) . . ?
C69 C68 C67 121.8(12) . . ?
C70 C68 C67 119.9(11) . . ?
C181 C186 C185 111.5(8) . . ?
C181 C186 H18E 109.3 . . ?
C185 C186 H18E 109.3 . . ?
C181 C186 H18F 109.3 . . ?
C185 C186 H18F 109.3 . . ?
H18E C186 H18F 108.0 . . ?
N13 C86 C85 109.1(7) . . ?
N13 C86 C81 110.1(8) . . ?
C85 C86 C81 109.8(8) . . ?
N13 C86 H86 109.3 . . ?
C85 C86 H86 109.3 . . ?
C81 C86 H86 109.3 . . ?
N11 C160 C157 125.2(10) . . ?
N11 C160 H160 117.4 . . ?
C157 C160 H160 117.4 . . ?
N5 C2 C1 110.4(8) . . ?
N5 C2 C3 108.6(8) . . ?
C1 C2 C3 109.6(9) . . ?
N5 C2 H2 109.4 . . ?
C1 C2 H2 109.4 . . ?
C3 C2 H2 109.4 . . ?
C188 C189 C192 121.1(10) . . ?
C188 C189 H189 119.5 . . ?
C192 C189 H189 119.5 . . ?
C233 C228 C229 117.8(9) . . ?
C233 C228 C227 119.0(10) . . ?
C229 C228 C227 123.2(9) . . ?
N16 C106 C101 108.3(8) . . ?
N16 C106 C105 111.5(8) . . ?
C101 C106 C105 109.9(8) . . ?
N16 C106 H106 109.0 . . ?
C101 C106 H106 109.0 . . ?
C105 C106 H106 109.0 . . ?
N22 C201 C202 108.8(8) . . ?
N22 C201 C206 110.3(8) . . ?
C202 C201 C206 112.7(9) . . ?
N22 C201 H201 108.3 . . ?
C202 C201 H201 108.3 . . ?
C206 C201 H201 108.3 . . ?
N24 C226 C221 108.8(8) . . ?
N24 C226 C225 111.1(8) . . ?
C221 C226 C225 111.9(8) . . ?
N24 C226 H226 108.3 . . ?
C221 C226 H226 108.3 . . ?
C225 C226 H226 108.3 . . ?
N18 C61 C66 109.8(8) . . ?
N18 C61 C62 107.8(8) . . ?
C66 C61 C62 109.5(8) . . ?
N18 C61 H61 109.9 . . ?
C66 C61 H61 109.9 . . ?
C62 C61 H61 109.9 . . ?
C235 C234 C239 118.1(9) . . ?
C235 C234 C231 120.7(9) . . ?
C239 C234 C231 121.0(10) . . ?
C230 C231 C232 116.9(9) . . ?
C230 C231 C234 123.6(10) . . ?
C232 C231 C234 119.3(9) . . ?
C164 C163 C162 111.0(8) . . ?
C164 C163 H16G 109.4 . . ?
C162 C163 H16G 109.4 . . ?
C164 C163 H16H 109.4 . . ?
C162 C163 H16H 109.4 . . ?
H16G C163 H16H 108.0 . . ?
N20 C240 C237 122.6(10) . . ?
N20 C240 H240 118.7 . . ?
C237 C240 H240 118.7 . . ?
C12 C9 C8 120.3(9) . . ?
C12 C9 H9 119.8 . . ?
C8 C9 H9 119.8 . . ?
C90 C91 C93 120.8(10) . . ?
C90 C91 H91 119.6 . . ?
C93 C91 H91 119.6 . . ?
C102 C103 C104 111.5(8) . . ?
C102 C103 H10E 109.3 . . ?
C104 C103 H10E 109.3 . . ?
C102 C103 H10F 109.3 . . ?
C104 C103 H10F 109.3 . . ?
H10E C103 H10F 108.0 . . ?
C61 C66 C65 112.8(9) . . ?
C61 C66 H66A 109.0 . . ?
C65 C66 H66A 109.0 . . ?
C61 C66 H66B 109.0 . . ?
C65 C66 H66B 109.0 . . ?
H66A C66 H66B 107.8 . . ?
C14 C19 C18 121.5(9) . . ?
C14 C19 H19 119.2 . . ?
C18 C19 H19 119.2 . . ?
N10 C180 C177 120.2(11) . . ?
N10 C180 H180 119.9 . . ?
C177 C180 H180 119.9 . . ?
N17 C67 C68 123.9(11) . . ?
N17 C67 H67 118.0 . . ?
C68 C67 H67 118.0 . . ?
C21 C22 C23 111.8(8) . . ?
C21 C22 H22C 109.3 . . ?
C23 C22 H22C 109.3 . . ?
C21 C22 H22D 109.3 . . ?
C23 C22 H22D 109.3 . . ?
H22C C22 H22D 107.9 . . ?
C30 C29 C28 120.5(11) . . ?
C30 C29 H29 119.8 . . ?
C28 C29 H29 119.8 . . ?
C112 C111 C110 117.0(9) . . ?
C112 C111 C114 122.9(9) . . ?
C110 C111 C114 120.1(10) . . ?
N14 C81 C82 112.2(8) . . ?
N14 C81 C86 108.0(8) . . ?
C82 C81 C86 109.4(8) . . ?
N14 C81 H81 109.1 . . ?
C82 C81 H81 109.1 . . ?
C86 C81 H81 109.1 . . ?
C238 C237 C236 118.9(9) . . ?
C238 C237 C240 120.5(9) . . ?
C236 C237 C240 120.6(10) . . ?
N10 C121 C126 107.3(9) . . ?
N10 C121 C122 108.6(9) . . ?
C126 C121 C122 109.7(8) . . ?
N10 C121 H121 110.4 . . ?
C126 C121 H121 110.4 . . ?
C122 C121 H121 110.4 . . ?
C24 C25 C40 111.6(9) . . ?
C24 C25 H25A 109.3 . . ?
C40 C25 H25A 109.3 . . ?
C24 C25 H25B 109.3 . . ?
C40 C25 H25B 109.3 . . ?
H25A C25 H25B 108.0 . . ?
C33 C34 C35 122.1(10) . . ?
C33 C34 H34 119.0 . . ?
C35 C34 H34 119.0 . . ?
C116 C117 C118 119.3(11) . . ?
C116 C117 H117 120.4 . . ?
C118 C117 H117 120.4 . . ?
C76 C75 C74 120.7(12) . . ?
C76 C75 H75 119.6 . . ?
C74 C75 H75 119.6 . . ?
C63 C64 C65 110.3(9) . . ?
C63 C64 H64A 109.6 . . ?
C65 C64 H64A 109.6 . . ?
C63 C64 H64B 109.6 . . ?
C65 C64 H64B 109.6 . . ?
H64A C64 H64B 108.1 . . ?
N13 C87 C88 122.6(10) . . ?
N13 C87 H87 118.7 . . ?
C88 C87 H87 118.7 . . ?
N4 C20 C17 124.1(10) . . ?
N4 C20 H20 117.9 . . ?
C17 C20 H20 117.9 . . ?
C119 C118 C117 120.6(9) . . ?
C119 C118 C120 119.9(9) . . ?
C117 C118 C120 119.5(11) . . ?
C208 C209 C210 120.6(11) . . ?
C208 C209 H209 119.7 . . ?
C210 C209 H209 119.7 . . ?
C231 C230 C229 122.3(10) . . ?
C231 C230 H230 118.8 . . ?
C229 C230 H230 118.8 . . ?
C148 C149 C152 118.8(10) . . ?
C148 C149 H149 120.6 . . ?
C152 C149 H149 120.6 . . ?
C173 C172 C171 119.4(10) . . ?
C173 C172 H172 120.3 . . ?
C171 C172 H172 120.3 . . ?
C174 C179 C178 120.9(10) . . ?
C174 C179 H179 119.5 . . ?
C178 C179 H179 119.5 . . ?
C24 C23 C22 109.7(10) . . ?
C24 C23 H23A 109.7 . . ?
C22 C23 H23A 109.7 . . ?
C24 C23 H23B 109.7 . . ?
C22 C23 H23B 109.7 . . ?
H23A C23 H23B 108.2 . . ?
C91 C90 C88 120.0(9) . . ?
C91 C90 H90 120.0 . . ?
C88 C90 H90 120.0 . . ?
C211 C213 C210 116.5(10) . . ?
C211 C213 C214 120.6(11) . . ?
C210 C213 C214 122.9(11) . . ?
C219 C214 C215 118.7(10) . . ?
C219 C214 C213 121.1(10) . . ?
C215 C214 C213 120.0(10) . . ?
C176 C177 C178 119.0(10) . . ?
C176 C177 C180 124.0(10) . . ?
C178 C177 C180 117.0(11) . . ?
C146 C145 C144 109.6(8) . . ?
C146 C145 H14A 109.8 . . ?
C144 C145 H14A 109.8 . . ?
C146 C145 H14B 109.8 . . ?
C144 C145 H14B 109.8 . . ?
H14A C145 H14B 108.2 . . ?
C6 C5 C4 110.0(9) . . ?
C6 C5 H5A 109.7 . . ?
C4 C5 H5A 109.7 . . ?
C6 C5 H5B 109.7 . . ?
C4 C5 H5B 109.7 . . ?
H5A C5 H5B 108.2 . . ?
C230 C229 C228 120.4(9) . . ?
C230 C229 H229 119.8 . . ?
C228 C229 H229 119.8 . . ?
C29 C30 C31 118.2(9) . . ?
C29 C30 C33 123.6(10) . . ?
C31 C30 C33 118.2(10) . . ?
C50 C48 C49 119.9(10) . . ?
C50 C48 C47 121.2(10) . . ?
C49 C48 C47 118.9(11) . . ?
N12 C167 C168 125.4(11) . . ?
N12 C167 H167 117.3 . . ?
C168 C167 H167 117.3 . . ?
C36 C35 C34 119.4(11) . . ?
C36 C35 H35 120.3 . . ?
C34 C35 H35 120.3 . . ?
N17 C62 C61 109.4(8) . . ?
N17 C62 C63 106.5(9) . . ?
C61 C62 C63 111.5(9) . . ?
N17 C62 H62 109.8 . . ?
C61 C62 H62 109.8 . . ?
C63 C62 H62 109.8 . . ?
C204 C205 C206 111.0(9) . . ?
C204 C205 H20A 109.4 . . ?
C206 C205 H20A 109.4 . . ?
C204 C205 H20B 109.4 . . ?
C206 C205 H20B 109.4 . . ?
H20A C205 H20B 108.0 . . ?
C44 C45 C46 114.2(9) . . ?
C44 C45 H45A 108.7 . . ?
C46 C45 H45A 108.7 . . ?
C44 C45 H45B 108.7 . . ?
C46 C45 H45B 108.7 . . ?
H45A C45 H45B 107.6 . . ?
C113 C108 C109 116.9(10) . . ?
C113 C108 C107 122.5(11) . . ?
C109 C108 C107 120.7(10) . . ?
C179 C178 C177 119.5(11) . . ?
C179 C178 H178 120.3 . . ?
C177 C178 H178 120.3 . . ?
C73 C72 C69 120.5(11) . . ?
C73 C72 H72 119.7 . . ?
C69 C72 H72 119.7 . . ?
C138 C139 C134 120.8(13) . . ?
C138 C139 H139 119.6 . . ?
C134 C139 H139 119.6 . . ?
N21 C206 C201 111.1(8) . . ?
N21 C206 C205 108.8(8) . . ?
C201 C206 C205 108.3(8) . . ?
N21 C206 H206 109.5 . . ?
C201 C206 H206 109.5 . . ?
C205 C206 H206 109.5 . . ?
N23 C221 C226 112.6(8) . . ?
N23 C221 C222 109.9(8) . . ?
C226 C221 C222 109.2(8) . . ?
N23 C221 H221 108.4 . . ?
C226 C221 H221 108.4 . . ?
C222 C221 H221 108.4 . . ?
C217 C218 C219 120.2(11) . . ?
C217 C218 H218 119.9 . . ?
C219 C218 H218 119.9 . . ?
C154 C155 C156 121.0(11) . . ?
C154 C155 H155 119.5 . . ?
C156 C155 H155 119.5 . . ?
C81 C82 C83 112.0(9) . . ?
C81 C82 H82A 109.2 . . ?
C83 C82 H82A 109.2 . . ?
C81 C82 H82B 109.2 . . ?
C83 C82 H82B 109.2 . . ?
H82A C82 H82B 107.9 . . ?
C52 C49 C48 118.1(12) . . ?
C52 C49 H49 120.9 . . ?
C48 C49 H49 120.9 . . ?
C153 C152 C149 121.4(11) . . ?
C153 C152 H152 119.3 . . ?
C149 C152 H152 119.3 . . ?
C75 C74 C79 117.9(10) . . ?
C75 C74 C73 124.1(11) . . ?
C79 C74 C73 117.9(11) . . ?
C44 C43 C42 111.2(8) . . ?
C44 C43 H43A 109.4 . . ?
C42 C43 H43A 109.4 . . ?
C44 C43 H43B 109.4 . . ?
C42 C43 H43B 109.4 . . ?
H43A C43 H43B 108.0 . . ?
C93 C92 C89 122.2(10) . . ?
C93 C92 H92 118.9 . . ?
C89 C92 H92 118.9 . . ?
N6 C1 C6 110.7(9) . . ?
N6 C1 C2 109.5(8) . . ?
C6 C1 C2 112.3(8) . . ?
N6 C1 H1 108.1 . . ?
C6 C1 H1 108.1 . . ?
C2 C1 H1 108.1 . . ?
N3 C40 C21 108.9(8) . . ?
N3 C40 C25 109.7(8) . . ?
C21 C40 C25 111.5(9) . . ?
N3 C40 H40 108.9 . . ?
C21 C40 H40 108.9 . . ?
C25 C40 H40 108.9 . . ?
N7 C141 C146 110.0(8) . . ?
N7 C141 C142 109.4(8) . . ?
C146 C141 C142 108.8(9) . . ?
N7 C141 H141 109.5 . . ?
C146 C141 H141 109.5 . . ?
C142 C141 H141 109.5 . . ?
C225 C224 C223 110.0(9) . . ?
C225 C224 H22E 109.7 . . ?
C223 C224 H22E 109.7 . . ?
C225 C224 H22F 109.7 . . ?
C223 C224 H22F 109.7 . . ?
H22E C224 H22F 108.2 . . ?
C171 C170 C169 122.5(10) . . ?
C171 C170 H170 118.7 . . ?
C169 C170 H170 118.7 . . ?
C84 C85 C86 111.3(8) . . ?
C84 C85 H85A 109.4 . . ?
C86 C85 H85A 109.4 . . ?
C84 C85 H85B 109.4 . . ?
C86 C85 H85B 109.4 . . ?
H85A C85 H85B 108.0 . . ?
C98 C99 C94 121.6(10) . . ?
C98 C99 H99 119.2 . . ?
C94 C99 H99 119.2 . . ?
C116 C114 C115 117.3(9) . . ?
C116 C114 C111 123.0(9) . . ?
C115 C114 C111 119.5(11) . . ?
C130 C128 C129 117.1(12) . . ?
C130 C128 C127 126.5(12) . . ?
C129 C128 C127 116.4(13) . . ?
C48 C50 C51 120.1(11) . . ?
C48 C50 H50 120.0 . . ?
C51 C50 H50 120.0 . . ?
C215 C216 C217 121.7(10) . . ?
C215 C216 H216 119.2 . . ?
C217 C216 H216 119.2 . . ?
C179 C174 C175 119.3(9) . . ?
C179 C174 C171 118.7(9) . . ?
C175 C174 C171 122.0(10) . . ?
C68 C69 C72 122.1(12) . . ?
C68 C69 H69 118.9 . . ?
C72 C69 H69 118.9 . . ?
C218 C217 C216 118.8(10) . . ?
C218 C217 C220 118.9(11) . . ?
C216 C217 C220 122.2(10) . . ?
N6 C7 C8 123.2(11) . . ?
N6 C7 H7 118.4 . . ?
C8 C7 H7 118.4 . . ?
C112 C113 C108 121.9(11) . . ?
C112 C113 H113 119.0 . . ?
C108 C113 H113 119.0 . . ?
C184 C185 C186 111.3(9) . . ?
C184 C185 H18G 109.4 . . ?
C186 C185 H18G 109.4 . . ?
C184 C185 H18H 109.4 . . ?
C186 C185 H18H 109.4 . . ?
H18G C185 H18H 108.0 . . ?
C78 C77 C76 121.6(11) . . ?
C78 C77 C80 116.2(12) . . ?
C76 C77 C80 122.2(10) . . ?
C64 C65 C66 107.4(9) . . ?
C64 C65 H65A 110.2 . . ?
C66 C65 H65A 110.2 . . ?
C64 C65 H65B 110.2 . . ?
C66 C65 H65B 110.2 . . ?
H65A C65 H65B 108.5 . . ?
C97 C98 C99 119.8(11) . . ?
C97 C98 H98 120.1 . . ?
C99 C98 H98 120.1 . . ?
C170 C171 C172 118.5(10) . . ?
C170 C171 C174 122.2(10) . . ?
C172 C171 C174 119.3(9) . . ?
C257 C258 C259 120.6(10) . . ?
C257 C258 H258 119.7 . . ?
C259 C258 H258 119.7 . . ?
C32 C31 C30 120.8(10) . . ?
C32 C31 H31 119.6 . . ?
C30 C31 H31 119.6 . . ?
N23 C220 C217 123.9(11) . . ?
N23 C220 H220 118.1 . . ?
C217 C220 H220 118.1 . . ?
N16 C107 C108 123.8(11) . . ?
N16 C107 H107 118.1 . . ?
C108 C107 H107 118.1 . . ?
C104 C105 C106 111.9(9) . . ?
C104 C105 H10G 109.2 . . ?
C106 C105 H10G 109.2 . . ?
C104 C105 H10H 109.2 . . ?
C106 C105 H10H 109.2 . . ?
H10G C105 H10H 107.9 . . ?
C77 C76 C75 121.1(11) . . ?
C77 C76 H76 119.4 . . ?
C75 C76 H76 119.4 . . ?
C128 C130 C131 123.2(12) . . ?
C128 C130 H130 118.4 . . ?
C131 C130 H130 118.4 . . ?
C209 C210 C213 121.0(11) . . ?
C209 C210 H210 119.5 . . ?
C213 C210 H210 119.5 . . ?
C216 C215 C214 119.8(11) . . ?
C216 C215 H215 120.1 . . ?
C214 C215 H215 120.1 . . ?
C232 C233 C228 121.0(11) . . ?
C232 C233 H233 119.5 . . ?
C228 C233 H233 119.5 . . ?
C1 C6 C5 110.6(9) . . ?
C1 C6 H6A 109.5 . . ?
C5 C6 H6A 109.5 . . ?
C1 C6 H6B 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 108.1 . . ?
C201 C202 C203 111.0(9) . . ?
C201 C202 H20C 109.4 . . ?
C203 C202 H20C 109.4 . . ?
C201 C202 H20D 109.4 . . ?
C203 C202 H20D 109.4 . . ?
H20C C202 H20D 108.0 . . ?
C17 C18 C19 121.0(10) . . ?
C17 C18 H18 119.5 . . ?
C19 C18 H18 119.5 . . ?
C52 C53 C51 115.5(10) . . ?
C52 C53 C55 120.8(11) . . ?
C51 C53 C55 123.6(11) . . ?
C25 C24 C23 112.8(9) . . ?
C25 C24 H24A 109.0 . . ?
C23 C24 H24A 109.0 . . ?
C25 C24 H24B 109.0 . . ?
C23 C24 H24B 109.0 . . ?
H24A C24 H24B 107.8 . . ?
C203 C204 C205 111.3(9) . . ?
C203 C204 H20E 109.4 . . ?
C205 C204 H20E 109.4 . . ?
C203 C204 H20F 109.4 . . ?
C205 C204 H20F 109.4 . . ?
H20E C204 H20F 108.0 . . ?
C125 C126 C121 110.9(9) . . ?
C125 C126 H12A 109.5 . . ?
C121 C126 H12A 109.5 . . ?
C125 C126 H12B 109.5 . . ?
C121 C126 H12B 109.5 . . ?
H12A C126 H12B 108.1 . . ?
C208 C212 C211 120.5(12) . . ?
C208 C212 H212 119.7 . . ?
C211 C212 H212 119.7 . . ?
C119 C115 C114 121.6(11) . . ?
C119 C115 H115 119.2 . . ?
C114 C115 H115 119.2 . . ?
C45 C44 C43 111.5(9) . . ?
C45 C44 H44A 109.3 . . ?
C43 C44 H44A 109.3 . . ?
C45 C44 H44B 109.3 . . ?
C43 C44 H44B 109.3 . . ?
H44A C44 H44B 108.0 . . ?
C255 C256 C257 118.8(11) . . ?
C255 C256 H256 120.6 . . ?
C257 C256 H256 120.6 . . ?
C122 C123 C124 111.8(9) . . ?
C122 C123 H12C 109.3 . . ?
C124 C123 H12C 109.3 . . ?
C122 C123 H12D 109.3 . . ?
C124 C123 H12D 109.3 . . ?
H12C C123 H12D 107.9 . . ?
C57 C54 C55 120.5(11) . . ?
C57 C54 H54 119.7 . . ?
C55 C54 H54 119.7 . . ?
C256 C255 C260 122.9(11) . . ?
C256 C255 H255 118.6 . . ?
C260 C255 H255 118.6 . . ?
C64 C63 C62 111.4(9) . . ?
C64 C63 H63A 109.3 . . ?
C62 C63 H63A 109.3 . . ?
C64 C63 H63B 109.3 . . ?
C62 C63 H63B 109.3 . . ?
H63A C63 H63B 108.0 . . ?
N5 C60 C58 121.1(12) . . ?
N5 C60 H60 119.4 . . ?
C58 C60 H60 119.4 . . ?
C191 C190 C188 119.9(10) . . ?
C191 C190 H190 120.1 . . ?
C188 C190 H190 120.1 . . ?
C159 C158 C157 122.5(11) . . ?
C159 C158 H158 118.8 . . ?
C157 C158 H158 118.8 . . ?
C111 C112 C113 123.0(10) . . ?
C111 C112 H112 118.5 . . ?
C113 C112 H112 118.5 . . ?
C170 C169 C168 119.2(10) . . ?
C170 C169 H169 120.4 . . ?
C168 C169 H169 120.4 . . ?
C213 C211 C212 122.0(12) . . ?
C213 C211 H211 119.0 . . ?
C212 C211 H211 119.0 . . ?
C246 C244 C243 118.1(13) . . ?
C246 C244 C245 119.9(13) . . ?
C243 C244 C245 122.0(12) . . ?
C204 C203 C202 113.2(9) . . ?
C204 C203 H20G 108.9 . . ?
C202 C203 H20G 108.9 . . ?
C204 C203 H20H 108.9 . . ?
C202 C203 H20H 108.9 . . ?
H20G C203 H20H 107.8 . . ?
C3 C4 C5 109.4(9) . . ?
C3 C4 H4A 109.8 . . ?
C5 C4 H4A 109.8 . . ?
C3 C4 H4B 109.8 . . ?
C5 C4 H4B 109.8 . . ?
H4A C4 H4B 108.2 . . ?
C258 C257 C256 120.4(12) . . ?
C258 C257 C263 121.6(10) . . ?
C256 C257 C263 117.9(11) . . ?
C118 C119 C115 118.8(10) . . ?
C118 C119 H119 120.6 . . ?
C115 C119 H119 120.6 . . ?
C144 C143 C142 111.3(9) . . ?
C144 C143 H14C 109.4 . . ?
C142 C143 H14C 109.4 . . ?
C144 C143 H14D 109.4 . . ?
C142 C143 H14D 109.4 . . ?
H14C C143 H14D 108.0 . . ?
C223 C222 C221 112.0(10) . . ?
C223 C222 H22G 109.2 . . ?
C221 C222 H22G 109.2 . . ?
C223 C222 H22H 109.2 . . ?
C221 C222 H22H 109.2 . . ?
H22G C222 H22H 107.9 . . ?
C50 C51 C53 122.2(11) . . ?
C50 C51 H51 118.9 . . ?
C53 C51 H51 118.9 . . ?
C109 C110 C111 122.9(11) . . ?
C109 C110 H110 118.5 . . ?
C111 C110 H110 118.5 . . ?
C59 C58 C57 118.7(11) . . ?
C59 C58 C60 123.9(11) . . ?
C57 C58 C60 117.3(12) . . ?
C71 C73 C72 117.6(11) . . ?
C71 C73 C74 123.2(12) . . ?
C72 C73 C74 119.2(11) . . ?
C54 C57 C58 120.8(12) . . ?
C54 C57 H57 119.6 . . ?
C58 C57 H57 119.6 . . ?
C123 C124 C125 109.7(9) . . ?
C123 C124 H12E 109.7 . . ?
C125 C124 H12E 109.7 . . ?
C123 C124 H12F 109.7 . . ?
C125 C124 H12F 109.7 . . ?
H12E C124 H12F 108.2 . . ?
C214 C219 C218 120.7(10) . . ?
C214 C219 H219 119.7 . . ?
C218 C219 H219 119.7 . . ?
C176 C175 C174 119.9(11) . . ?
C176 C175 H175 120.1 . . ?
C174 C175 H175 120.1 . . ?
N24 C227 C228 122.5(11) . . ?
N24 C227 H227 118.7 . . ?
C228 C227 H227 118.7 . . ?
C259 C260 C255 117.4(12) . . ?
C259 C260 H260 121.3 . . ?
C255 C260 H260 121.3 . . ?
C177 C176 C175 121.4(11) . . ?
C177 C176 H176 119.3 . . ?
C175 C176 H176 119.3 . . ?
N9 C122 C123 110.0(9) . . ?
N9 C122 C121 110.0(8) . . ?
C123 C122 C121 110.5(9) . . ?
N9 C122 H122 108.7 . . ?
C123 C122 H122 108.7 . . ?
C121 C122 H122 108.7 . . ?
C4 C3 C2 111.2(9) . . ?
C4 C3 H3A 109.4 . . ?
C2 C3 H3A 109.4 . . ?
C4 C3 H3B 109.4 . . ?
C2 C3 H3B 109.4 . . ?
H3A C3 H3B 108.0 . . ?
C126 C125 C124 110.4(9) . . ?
C126 C125 H12G 109.6 . . ?
C124 C125 H12G 109.6 . . ?
C126 C125 H12H 109.6 . . ?
C124 C125 H12H 109.6 . . ?
H12G C125 H12H 108.1 . . ?
C84 C83 C82 110.1(9) . . ?
C84 C83 H83A 109.6 . . ?
C82 C83 H83A 109.6 . . ?
C84 C83 H83B 109.6 . . ?
C82 C83 H83B 109.6 . . ?
H83A C83 H83B 108.2 . . ?
C141 C142 C143 110.8(9) . . ?
C141 C142 H14E 109.5 . . ?
C143 C142 H14E 109.5 . . ?
C141 C142 H14F 109.5 . . ?
C143 C142 H14F 109.5 . . ?
H14E C142 H14F 108.1 . . ?
C77 C78 C79 118.8(13) . . ?
C77 C78 H78 120.6 . . ?
C79 C78 H78 120.6 . . ?
C55 C56 C59 123.9(12) . . ?
C55 C56 H56 118.1 . . ?
C59 C56 H56 118.1 . . ?
C222 C223 C224 111.6(9) . . ?
C222 C223 H22I 109.3 . . ?
C224 C223 H22I 109.3 . . ?
C222 C223 H22J 109.3 . . ?
C224 C223 H22J 109.3 . . ?
H22I C223 H22J 108.0 . . ?
C158 C159 C154 118.6(11) . . ?
C158 C159 H159 120.7 . . ?
C154 C159 H159 120.7 . . ?
C143 C144 C145 111.6(9) . . ?
C143 C144 H14G 109.3 . . ?
C145 C144 H14G 109.3 . . ?
C143 C144 H14H 109.3 . . ?
C145 C144 H14H 109.3 . . ?
H14G C144 H14H 108.0 . . ?
C150 C151 C153 119.4(10) . . ?
C150 C151 H151 120.3 . . ?
C153 C151 H151 120.3 . . ?
C85 C84 C83 111.2(9) . . ?
C85 C84 H84A 109.4 . . ?
C83 C84 H84A 109.4 . . ?
C85 C84 H84B 109.4 . . ?
C83 C84 H84B 109.4 . . ?
H84A C84 H84B 108.0 . . ?
C56 C55 C54 116.2(10) . . ?
C56 C55 C53 125.2(11) . . ?
C54 C55 C53 118.5(10) . . ?
C132 C131 C130 121.7(13) . . ?
C132 C131 H131 119.2 . . ?
C130 C131 H131 119.2 . . ?
N7 C140 C137 120.9(13) . . ?
N7 C140 H140 119.5 . . ?
C137 C140 H140 119.5 . . ?
C252 C251 C250 122.5(13) . . ?
C252 C251 C261 117.9(14) . . ?
C250 C251 C261 119.4(14) . . ?
N9 C127 C128 122.5(13) . . ?
N9 C127 H127 118.7 . . ?
C128 C127 H127 118.7 . . ?
C251 C250 C249 119.3(14) . . ?
C251 C250 H250 120.3 . . ?
C249 C250 H250 120.3 . . ?
C155 C156 C157 120.7(10) . . ?
C155 C156 H156 119.6 . . ?
C157 C156 H156 119.6 . . ?
C136 C137 C138 117.4(12) . . ?
C136 C137 C140 118.5(13) . . ?
C138 C137 C140 123.9(12) . . ?
C253 C254 C249 121.2(15) . . ?
C253 C254 H254 119.4 . . ?
C249 C254 H254 119.4 . . ?
C137 C138 C139 121.3(13) . . ?
C137 C138 H138 119.4 . . ?
C139 C138 H138 119.4 . . ?
C259 C264 H26A 109.5 . . ?
C259 C264 H26B 109.5 . . ?
H26A C264 H26B 109.5 . . ?
C259 C264 H26C 109.5 . . ?
H26A C264 H26C 109.5 . . ?
H26B C264 H26C 109.5 . . ?
C243 C242 C248 115.2(14) . . ?
C243 C242 C241 120.4(14) . . ?
C248 C242 C241 123.9(14) . . ?
C247 C248 C242 122.2(13) . . ?
C247 C248 H248 118.9 . . ?
C242 C248 H248 118.9 . . ?
C148 C150 C151 123.2(10) . . ?
C148 C150 H150 118.4 . . ?
C151 C150 H150 118.4 . . ?
C254 C249 C250 117.1(14) . . ?
C254 C249 C262 122.6(14) . . ?
C250 C249 C262 120.3(16) . . ?
C257 C263 H26D 109.5 . . ?
C257 C263 H26E 109.5 . . ?
H26D C263 H26E 109.5 . . ?
C257 C263 H26F 109.5 . . ?
H26D C263 H26F 109.5 . . ?
H26E C263 H26F 109.5 . . ?
C135 C134 C139 116.2(11) . . ?
C135 C134 C132 123.2(12) . . ?
C139 C134 C132 120.5(12) . . ?
C244 C243 C242 123.9(13) . . ?
C244 C243 H243 118.0 . . ?
C242 C243 H243 118.0 . . ?
C74 C79 C78 119.9(12) . . ?
C74 C79 H79 120.1 . . ?
C78 C79 H79 120.1 . . ?
C133 C132 C131 115.7(11) . . ?
C133 C132 C134 121.9(12) . . ?
C131 C132 C134 122.4(12) . . ?
C68 C70 C71 120.4(13) . . ?
C68 C70 H70 119.8 . . ?
C71 C70 H70 119.8 . . ?
C58 C59 C56 119.7(12) . . ?
C58 C59 H59 120.2 . . ?
C56 C59 H59 120.2 . . ?
C247 C246 C244 121.5(15) . . ?
C247 C246 H246 119.2 . . ?
C244 C246 H246 119.2 . . ?
C246 C247 C248 119.1(13) . . ?
C246 C247 H247 120.5 . . ?
C248 C247 H247 120.5 . . ?
C133 C129 C128 118.9(16) . . ?
C133 C129 H129 120.6 . . ?
C128 C129 H129 120.6 . . ?
C73 C71 C70 120.7(13) . . ?
C73 C71 H71 119.7 . . ?
C70 C71 H71 119.7 . . ?
C251 C252 C253 115.7(15) . . ?
C251 C252 H252 122.1 . . ?
C253 C252 H252 122.1 . . ?
C137 C136 C135 121.2(15) . . ?
C137 C136 H136 119.4 . . ?
C135 C136 H136 119.4 . . ?
C132 C133 C129 123.1(16) . . ?
C132 C133 H133 118.4 . . ?
C129 C133 H133 118.4 . . ?
C244 C245 H24C 109.5 . . ?
C244 C245 H24D 109.5 . . ?
H24C C245 H24D 109.5 . . ?
C244 C245 H24E 109.5 . . ?
H24C C245 H24E 109.5 . . ?
H24D C245 H24E 109.5 . . ?
C134 C135 C136 122.6(14) . . ?
C134 C135 H135 118.7 . . ?
C136 C135 H135 118.7 . . ?
C251 C261 H26G 109.5 . . ?
C251 C261 H26H 109.5 . . ?
H26G C261 H26H 109.5 . . ?
C251 C261 H26I 109.5 . . ?
H26G C261 H26I 109.5 . . ?
H26H C261 H26I 109.5 . . ?
C249 C262 H26J 109.5 . . ?
C249 C262 H26K 109.5 . . ?
H26J C262 H26K 109.5 . . ?
C249 C262 H26L 109.5 . . ?
H26J C262 H26L 109.5 . . ?
H26K C262 H26L 109.5 . . ?
C254 C253 C252 124.1(17) . . ?
C254 C253 H253 117.9 . . ?
C252 C253 H253 117.9 . . ?
C242 C241 H24F 109.5 . . ?
C242 C241 H24G 109.5 . . ?
H24F C241 H24G 109.5 . . ?
C242 C241 H24H 109.5 . . ?
H24F C241 H24H 109.5 . . ?
H24G C241 H24H 109.5 . . ?

_refine_diff_density_max         0.025
_refine_diff_density_min         -0.118
_refine_diff_density_rms         0.069

# SQUEEZE RESULTS (APPEND TO CIF)
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 0.126 0.627 0.496 238.2 28.7
2 0.255 0.316 0.814 9.6 0.9
3 0.571 0.240 0.167 6.7 0.0
_platon_squeeze_details          
; ?
;
