# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2014

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_11001
_audit_creation_date             14-03-03
_audit_creation_method           CRYSTALS_ver_14.40

_oxford_structure_analysis_title 'mo_11001_0m in P-1'
_chemical_name_systematic        ?
_chemical_melting_point          ?
_cell_length_a                   20.868(4)
_cell_length_b                   22.184(4)
_cell_length_c                   22.207(5)
_cell_angle_alpha                79.546(3)
_cell_angle_beta                 81.047(4)
_cell_angle_gamma                77.042(3)
_cell_volume                     9781(3)

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1 '
_symmetry_space_group_name_Hall  ?
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Cl 0.1484 0.1585 11.4604 0.0104 7.1964 1.1662 6.2556 18.5194 1.6455 47.7784
-9.5574 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            2

# Given Formula = C176 H240 Cl2 N34 O8 
# Dc =      1.03 Fooo =   3264.00 Mu =      0.91 M =   3030.97
# Found Formula = C176 H240.00 Cl2 N34 O8 
# Dc =      1.03 FOOO =   3264.00 Mu =      0.91 M =   3030.99

_chemical_formula_sum            'C176 H240.00 Cl2 N34 O8'
_chemical_formula_moiety         'C176 H240.00 Cl2 N34 O8'
_chemical_compound_source        ?
_chemical_formula_weight         3030.99


_cell_measurement_reflns_used    7334
_cell_measurement_theta_min      3
_cell_measurement_theta_max      20
_cell_measurement_temperature    100

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_min          0.074
_exptl_crystal_size_mid          0.121
_exptl_crystal_size_max          0.425

_exptl_crystal_density_diffrn    1.029
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             3264
_exptl_absorpt_coefficient_mu    0.091

# Sheldrick geometric approximatio 0.99 0.99 
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   
; 
 Analytical Absorption (De Meulenaer & Tompa, 1965) 
;
_exptl_absorpt_correction_T_min  0.99
_exptl_absorpt_correction_T_max  0.99
_diffrn_measurement_device_type  'Bruker Kappa Apex2'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_method       'φ & ω scans'

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'Apex2 (Bruker AXS, 2006)'
_computing_cell_refinement       'Apex2 (Bruker AXS, 2006)'
_computing_data_reduction        'USER DEFINED DATA REDUCTION'
_computing_structure_solution    'USER DEFINED STRUCTURE SOLUTION'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        ?

_diffrn_ambient_temperature      100
_diffrn_reflns_number            34411
_reflns_number_total             34411
_diffrn_reflns_av_R_equivalents  0.000
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 34411 
# Theoretical number of reflections is about 70106 


_diffrn_reflns_theta_min         1.009
_diffrn_reflns_theta_max         25.153
_diffrn_measured_fraction_theta_max 0.982

_diffrn_reflns_theta_full        25.153
_diffrn_measured_fraction_theta_full 0.982


_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       26
_reflns_limit_h_min              -24
_reflns_limit_h_max              24
_reflns_limit_k_min              -25
_reflns_limit_k_max              26
_reflns_limit_l_min              0
_reflns_limit_l_max              26

_oxford_diffrn_Wilson_B_factor   2.18
_oxford_diffrn_Wilson_scale      660.62

_atom_sites_solution_primary     Other #heavy,direct,difmap,geom
# _atom_sites_solution_secondary  difmap
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -1.43
_refine_diff_density_max         1.48


# The current dictionary definitions do not cover the 
# situation where the reflections used for refinement were 
# selected by a user-defined sigma threshold 


# The values actually used during refinement 
_oxford_reflns_threshold_expression_ref I>-10.0\s(I)
_refine_ls_number_reflns         34411
_refine_ls_number_restraints     142
_refine_ls_number_parameters     1912
_oxford_refine_ls_R_factor_ref   0.1685
_refine_ls_wR_factor_ref         0.2423
_refine_ls_goodness_of_fit_ref   0.8877
_refine_ls_shift/su_max          0.0323256
_refine_ls_shift/su_mean         0.0010971


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        34411
_refine_ls_R_factor_all          0.1685
_refine_ls_wR_factor_all         0.2423

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                13009
_refine_ls_R_factor_gt           0.0717
_refine_ls_wR_factor_gt          0.1864

# choose from: rm (reference molecule of known chirality), 
# ad (anomolous dispersion - Flack), rmad (rm and ad), 
# syn (from synthesis), unk (unknown) or . (not applicable). 
_chemical_absolute_configuration .


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.13P)² + 0.00P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atoms attached to an atom.

# ..._refinement_flags_... 
# . no refinement constraints           S special position constraint on site
# G rigid group refinement of site      R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond)  P partial occupancy constraint


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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
Cl1 Cl 0.15632(6) 1.11940(5) 0.39395(6) 0.0313 1.0000 Uani . . . . . .
Cl2 Cl 0.33864(6) 1.14622(5) 0.09926(6) 0.0333 1.0000 Uani . . . . . .
O1 O 0.27490(18) 0.70769(17) 0.41119(19) 0.0526 1.0000 Uani . . . . . .
O2 O 0.11090(19) 0.77068(18) 0.33597(19) 0.0536 1.0000 Uani . . . . . .
O3 O 0.2239(2) 0.78889(18) 0.1112(2) 0.0683 1.0000 Uani . . . . . .
O4 O 0.38987(18) 0.75788(16) 0.17714(18) 0.0486 1.0000 Uani . . . . . .
O5 O 0.2560(2) 0.4722(2) 0.39830(19) 0.0643 1.0000 Uani . . . . . .
O6 O 0.0831(2) 0.54248(16) 0.31505(18) 0.0479 1.0000 Uani . . . . . .
O7 O 0.2684(2) 1.54154(17) 0.08689(18) 0.0522 1.0000 Uani . . . . . .
O8 O 0.43523(19) 1.49978(17) 0.17484(18) 0.0457 1.0000 Uani . . . . . .
N1 N 0.29356(19) 0.79754(16) 0.43243(18) 0.0279 1.0000 Uani . . . . . .
N2 N 0.05993(19) 0.84209(17) 0.39785(18) 0.0284 1.0000 Uani . . . . . .
N3 N -0.0177(2) 0.95789(19) 0.42506(19) 0.0332 1.0000 Uani . . . . . .
N4 N -0.0609(2) 1.01141(19) 0.42431(19) 0.0331 1.0000 Uani . . . . . .
N5 N -0.0261(2) 1.05579(18) 0.42541(18) 0.0288 1.0000 Uani . . . . . .
N6 N 0.3416(2) 0.89650(19) 0.4582(2) 0.0360 1.0000 Uani . . . . . .
N7 N 0.3788(2) 0.93648(18) 0.46155(19) 0.0326 1.0000 Uani . . . . . .
N8 N 0.33792(19) 0.99362(17) 0.45816(17) 0.0233 1.0000 Uani . . . . . .
N9 N 0.2088(2) 0.89218(17) 0.07285(18) 0.0302 1.0000 Uani . . . . . .
N10 N 0.44125(19) 0.82783(16) 0.11123(17) 0.0244 1.0000 Uani . . . . . .
N11 N 0.5182(2) 0.91928(17) 0.07608(18) 0.0264 1.0000 Uani . . . . . .
N12 N 0.5630(2) 0.95389(17) 0.07163(18) 0.0275 1.0000 Uani . . . . . .
N13 N 0.52983(19) 1.01422(17) 0.06937(17) 0.0231 1.0000 Uani . . . . . .
N14 N 0.1636(2) 1.01739(18) 0.0309(2) 0.0414 1.0000 Uani . . . . . .
N15 N 0.1256(2) 1.07349(18) 0.0226(2) 0.0396 1.0000 Uani . . . . . .
N16 N 0.16256(19) 1.11415(17) 0.03078(18) 0.0266 1.0000 Uani . . . . . .
N17 N 0.2073(2) 0.40080(19) 0.4651(2) 0.0400 1.0000 Uani . . . . . .
N18 N 0.0824(2) 0.44789(18) 0.28836(19) 0.0392 1.0000 Uani . . . . . .
N19 N 0.0512(2) 0.35185(18) 0.24913(19) 0.0356 1.0000 Uani . . . . . .
N20 N 0.0277(2) 0.31654(18) 0.21915(19) 0.0372 1.0000 Uani . . . . . .
N21 N 0.0411(2) 0.25796(18) 0.25009(18) 0.0298 1.0000 Uani . . . . . .
N22 N 0.2113(2) 0.28503(19) 0.53511(19) 0.0367 1.0000 Uani . . . . . .
N23 N 0.2306(2) 0.23331(19) 0.57337(19) 0.0355 1.0000 Uani . . . . . .
N24 N 0.2209(2) 0.18533(18) 0.54701(18) 0.0291 1.0000 Uani . . . . . .
N25 N 0.3120(2) 1.47061(17) 0.02188(19) 0.0313 1.0000 Uani . . . . . .
N26 N 0.4368(2) 1.39554(18) 0.19835(19) 0.0351 1.0000 Uani . . . . . .
N27 N 0.4651(2) 1.26942(19) 0.2369(2) 0.0402 1.0000 Uani . . . . . .
N28 N 0.4834(2) 1.2127(2) 0.26722(19) 0.0395 1.0000 Uani . . . . . .
N29 N 0.4641(2) 1.17331(18) 0.23689(19) 0.0326 1.0000 Uani . . . . . .
N30 N 0.3033(2) 1.38473(18) -0.04802(19) 0.0347 1.0000 Uani . . . . . .
N31 N 0.2797(2) 1.35589(18) -0.08450(19) 0.0356 1.0000 Uani . . . . . .
N32 N 0.2841(2) 1.29573(17) -0.05651(18) 0.0273 1.0000 Uani . . . . . .
N33 N 0.23489(12) 0.99842(11) 0.25016(10) 0.0356(11) 1.0000 Uiso D . . . . .
N34 N 0.25561(12) 0.62473(12) 0.25031(12) 0.0320(10) 1.0000 Uiso D . . . . .
C1 C 0.2300(2) 0.8382(2) 0.4303(2) 0.0280 1.0000 Uani . . . . . .
C2 C 0.1765(2) 0.8190(2) 0.4161(2) 0.0278 1.0000 Uani . . . . . .
C3 C 0.1149(2) 0.8605(2) 0.4133(2) 0.0249 1.0000 Uani . . . . . .
C4 C 0.1058(2) 0.9205(2) 0.4292(2) 0.0238 1.0000 Uani . . . . . .
C5 C 0.1604(2) 0.9379(2) 0.4446(2) 0.0259 1.0000 Uani . . . . . .
C6 C 0.2237(2) 0.8990(2) 0.4448(2) 0.0240 1.0000 Uani . . . . . .
C7 C 0.3130(2) 0.7377(2) 0.4228(2) 0.0301 1.0000 Uani . . . . . .
C8 C 0.3850(3) 0.7085(2) 0.4287(3) 0.0399 1.0000 Uani . . . . . .
C9 C 0.4309(3) 0.7499(3) 0.3928(4) 0.1008 1.0000 Uani . . . . . .
C10 C 0.3955(4) 0.7009(4) 0.4945(4) 0.1096 1.0000 Uani . . . . . .
C11 C 0.4022(3) 0.6460(3) 0.4058(4) 0.0993 1.0000 Uani . . . . . .
C12 C 0.0600(3) 0.7993(2) 0.3606(2) 0.0319 1.0000 Uani . . . . . .
C13 C -0.0079(3) 0.7893(2) 0.3540(2) 0.0336 1.0000 Uani . . . . . .
C14 C 0.0001(3) 0.7402(3) 0.3119(3) 0.0570 1.0000 Uani . . . . . .
C15 C -0.0501(3) 0.8514(3) 0.3244(3) 0.0712 1.0000 Uani . . . . . .
C16 C -0.0426(3) 0.7682(3) 0.4157(3) 0.0691 1.0000 Uani . . . . . .
C17 C 0.0442(2) 0.9680(2) 0.4262(2) 0.0247 1.0000 Uani . . . . . .
C18 C 0.0387(2) 1.0312(2) 0.4257(2) 0.0280 1.0000 Uani . . . . . .
C19 C -0.0567(2) 1.1202(2) 0.4256(2) 0.0273 1.0000 Uani . . . . . .
C20 C -0.0215(3) 1.1606(2) 0.4405(2) 0.0307 1.0000 Uani . . . . . .
C21 C -0.0483(3) 1.2229(2) 0.4381(2) 0.0388 1.0000 Uani . . . . . .
C22 C -0.1110(3) 1.2484(2) 0.4226(3) 0.0424 1.0000 Uani . . . . . .
C23 C -0.1469(3) 1.2067(3) 0.4099(3) 0.0514 1.0000 Uani . . . . . .
C24 C -0.1196(3) 1.1433(3) 0.4112(2) 0.0390 1.0000 Uani . . . . . .
C25 C -0.1388(3) 1.3182(3) 0.4210(3) 0.0552 1.0000 Uani . . . . . .
C26 C -0.2098(3) 1.3371(3) 0.4065(4) 0.0845 1.0000 Uani . . . . . .
C27 C -0.1369(4) 1.3371(3) 0.4837(3) 0.0857 1.0000 Uani . . . . . .
C28 C -0.0961(4) 1.3543(3) 0.3726(3) 0.0871 1.0000 Uani . . . . . .
C29 C 0.2781(2) 0.9276(2) 0.4526(2) 0.0233 1.0000 Uani . . . . . .
C30 C 0.2756(2) 0.9900(2) 0.4527(2) 0.0244 1.0000 Uani . . . . . .
C31 C 0.3624(2) 1.0498(2) 0.4558(2) 0.0252 1.0000 Uani . . . . . .
C32 C 0.3290(2) 1.1047(2) 0.4256(2) 0.0290 1.0000 Uani . . . . . .
C33 C 0.3498(2) 1.1604(2) 0.4236(2) 0.0284 1.0000 Uani . . . . . .
C34 C 0.4045(2) 1.1619(2) 0.4507(2) 0.0264 1.0000 Uani . . . . . .
C35 C 0.4380(2) 1.1048(2) 0.4810(2) 0.0269 1.0000 Uani . . . . . .
C36 C 0.4168(2) 1.0492(2) 0.4833(2) 0.0273 1.0000 Uani . . . . . .
C37 C 0.4275(3) 1.2232(2) 0.4496(2) 0.0296 1.0000 Uani . . . . . .
C38 C 0.4180(3) 1.2375(2) 0.5154(2) 0.0407 1.0000 Uani . . . . . .
C39 C 0.5008(3) 1.2161(2) 0.4241(3) 0.0427 1.0000 Uani . . . . . .
C40 C 0.3876(3) 1.2780(2) 0.4092(2) 0.0419 1.0000 Uani . . . . . .
C41 C 0.2711(2) 0.9059(2) 0.0759(2) 0.0226 1.0000 Uani . . . . . .
C42 C 0.3242(2) 0.8596(2) 0.0941(2) 0.0263 1.0000 Uani . . . . . .
C43 C 0.3857(2) 0.8744(2) 0.0961(2) 0.0251 1.0000 Uani . . . . . .
C44 C 0.3937(2) 0.9367(2) 0.0796(2) 0.0203 1.0000 Uani . . . . . .
C45 C 0.3392(2) 0.9815(2) 0.0620(2) 0.0241 1.0000 Uani . . . . . .
C46 C 0.2778(2) 0.9687(2) 0.0603(2) 0.0234 1.0000 Uani . . . . . .
C47 C 0.1875(3) 0.8371(2) 0.0911(2) 0.0345 1.0000 Uani . . . . . .
C48 C 0.1156(3) 0.8379(2) 0.0859(3) 0.0387 1.0000 Uani . . . . . .
C49 C 0.0783(3) 0.8484(4) 0.1491(3) 0.0946 1.0000 Uani . . . . . .
C50 C 0.0850(3) 0.8900(3) 0.0378(3) 0.0580 1.0000 Uani . . . . . .
C51 C 0.1116(4) 0.7755(3) 0.0718(5) 0.1209 1.0000 Uani . . . . . .
C52 C 0.4406(3) 0.7715(2) 0.1487(2) 0.0312 1.0000 Uani . . . . . .
C53 C 0.5074(3) 0.7253(2) 0.1502(3) 0.0355 1.0000 Uani . . . . . .
C54 C 0.5153(4) 0.6902(3) 0.0953(4) 0.0959 1.0000 Uani . . . . . .
C55 C 0.5658(3) 0.7561(3) 0.1459(3) 0.0612 1.0000 Uani . U . . . .
C56 C 0.5045(3) 0.6802(3) 0.2111(3) 0.0865 1.0000 Uani . U . . . .
C57 C 0.4557(2) 0.9578(2) 0.0777(2) 0.0206 1.0000 Uani . . . . . .
C58 C 0.4640(2) 1.0183(2) 0.0735(2) 0.0247 1.0000 Uani . . . . . .
C59 C 0.5638(2) 1.0639(2) 0.0671(2) 0.0245 1.0000 Uani . . . . . .
C60 C 0.6263(3) 1.0518(2) 0.0835(2) 0.0337 1.0000 Uani . . . . . .
C61 C 0.6563(2) 1.1010(2) 0.0847(2) 0.0335 1.0000 Uani . . . . . .
C62 C 0.6242(3) 1.1627(2) 0.0721(2) 0.0299 1.0000 Uani . . . . . .
C63 C 0.5609(3) 1.1738(2) 0.0557(2) 0.0313 1.0000 Uani . . . . . .
C64 C 0.5311(2) 1.1254(2) 0.0525(2) 0.0279 1.0000 Uani . . . . . .
C65 C 0.6558(3) 1.2182(2) 0.0755(2) 0.0342 1.0000 Uani . . . . . .
C66 C 0.7257(3) 1.1974(3) 0.0920(3) 0.0595 1.0000 Uani . . . . . .
C67 C 0.6573(3) 1.2608(3) 0.0138(3) 0.0521 1.0000 Uani . . . . . .
C68 C 0.6131(3) 1.2548(3) 0.1247(3) 0.0512 1.0000 Uani . . . . . .
C69 C 0.2237(2) 1.0215(2) 0.0454(2) 0.0260 1.0000 Uani . . . . . .
C70 C 0.2231(2) 1.0836(2) 0.0449(2) 0.0238 1.0000 Uani . . . . . .
C71 C 0.1346(2) 1.1797(2) 0.0269(2) 0.0266 1.0000 Uani . . . . . .
C72 C 0.1653(3) 1.2168(2) 0.0524(2) 0.0315 1.0000 Uani . . . . . .
C73 C 0.1395(3) 1.2801(2) 0.0485(2) 0.0355 1.0000 Uani . . . . . .
C74 C 0.0829(3) 1.3078(2) 0.0203(2) 0.0383 1.0000 Uani . . . . . .
C75 C 0.0538(3) 1.2688(2) -0.0045(2) 0.0397 1.0000 Uani . . . . . .
C76 C 0.0782(3) 1.2060(2) -0.0016(2) 0.0348 1.0000 Uani . . . . . .
C77 C 0.0554(3) 1.3782(2) 0.0142(3) 0.0529 1.0000 Uani . U . . . .
C78 C 0.0834(4) 1.4101(3) 0.0574(3) 0.0904 1.0000 Uani . . . . . .
C79 C 0.0776(4) 1.4095(3) -0.0502(3) 0.0952 1.0000 Uani . . . . . .
C80 C -0.0161(4) 1.3927(3) 0.0319(4) 0.0955 1.0000 Uani . U . . . .
C81 C 0.1731(3) 0.3814(2) 0.4245(2) 0.0322 1.0000 Uani . . . . . .
C82 C 0.1450(3) 0.4237(2) 0.3767(2) 0.0352 1.0000 Uani . . . . . .
C83 C 0.1119(3) 0.4054(2) 0.3366(2) 0.0307 1.0000 Uani . . . . . .
C84 C 0.1080(2) 0.3412(2) 0.3426(2) 0.0273 1.0000 Uani . . . . . .
C85 C 0.1343(2) 0.3007(2) 0.3915(2) 0.0273 1.0000 Uani . . . . . .
C86 C 0.1655(2) 0.3188(2) 0.4342(2) 0.0242 1.0000 Uani . . . . . .
C87 C 0.2460(3) 0.4448(3) 0.4506(3) 0.0442 1.0000 Uani . . . . . .
C88 C 0.2781(3) 0.4557(2) 0.5037(3) 0.0503 1.0000 Uani . . . . . .
C89 C 0.3002(5) 0.5155(3) 0.4885(4) 0.1057 1.0000 Uani . . . . . .
C90 C 0.3241(4) 0.3998(3) 0.5270(3) 0.0885 1.0000 Uani . . . . . .
C91 C 0.2219(5) 0.4686(4) 0.5602(4) 0.1127 1.0000 Uani . . . . . .
C92 C 0.0677(3) 0.5121(2) 0.2812(3) 0.0431 1.0000 Uani . . . . . .
C93 C 0.0322(3) 0.5428(3) 0.2244(3) 0.0545 1.0000 Uani . . . . . .
C94 C 0.0185(4) 0.6126(2) 0.2196(3) 0.0810 1.0000 Uani . . . . . .
C95 C -0.0284(4) 0.5184(3) 0.2247(4) 0.0984 1.0000 Uani . . . . . .
C96 C 0.0785(5) 0.5260(4) 0.1654(3) 0.1014 1.0000 Uani . . . . . .
C97 C 0.0784(2) 0.3157(2) 0.2993(2) 0.0266 1.0000 Uani . . . . . .
C98 C 0.0725(2) 0.2562(2) 0.2996(2) 0.0275 1.0000 Uani . . . . . .
C99 C 0.0186(2) 0.2087(2) 0.2315(2) 0.0265 1.0000 Uani . . . . . .
C100 C 0.0018(3) 0.1607(2) 0.2757(2) 0.0410 1.0000 Uani . . . . . .
C101 C -0.0228(3) 0.1142(2) 0.2590(2) 0.0426 1.0000 Uani . . . . . .
C102 C -0.0297(3) 0.1138(2) 0.1978(2) 0.0329 1.0000 Uani . . . . . .
C103 C -0.0101(3) 0.1627(2) 0.1540(2) 0.0367 1.0000 Uani . . . . . .
C104 C 0.0136(3) 0.2085(2) 0.1705(2) 0.0338 1.0000 Uani . . . . . .
C105 C -0.0612(3) 0.0649(2) 0.1783(2) 0.0374 1.0000 Uani . . . . . .
C106 C -0.1266(3) 0.0976(3) 0.1547(3) 0.0512 1.0000 Uani . . . . . .
C107 C -0.0147(3) 0.0347(3) 0.1267(3) 0.0571 1.0000 Uani . . . . . .
C108 C -0.0741(3) 0.0130(3) 0.2320(3) 0.0552 1.0000 Uani . . . . . .
C109 C 0.1908(2) 0.2708(2) 0.4856(2) 0.0268 1.0000 Uani . . . . . .
C110 C 0.1964(2) 0.2069(2) 0.4928(2) 0.0259 1.0000 Uani . . . . . .
C111 C 0.2387(2) 0.1227(2) 0.5765(2) 0.0269 1.0000 Uani . . . . . .
C112 C 0.2931(3) 0.1058(2) 0.6086(2) 0.0339 1.0000 Uani . . . . . .
C113 C 0.3113(3) 0.0442(2) 0.6360(2) 0.0355 1.0000 Uani . . . . . .
C114 C 0.2761(2) -0.0011(2) 0.6334(2) 0.0281 1.0000 Uani . . . . . .
C115 C 0.2215(3) 0.0176(2) 0.6017(2) 0.0338 1.0000 Uani . . . . . .
C116 C 0.2024(3) 0.0785(2) 0.5735(2) 0.0339 1.0000 Uani . . . . . .
C117 C 0.2996(3) -0.0684(2) 0.6636(2) 0.0349 1.0000 Uani . . . . . .
C118 C 0.3057(4) -0.0697(3) 0.7319(3) 0.0701 1.0000 Uani . . . . . .
C119 C 0.2542(3) -0.1111(3) 0.6594(3) 0.0656 1.0000 Uani . . . . . .
C120 C 0.3680(3) -0.0936(3) 0.6326(3) 0.0629 1.0000 Uani . . . . . .
C121 C 0.3451(3) 1.4216(2) 0.0627(2) 0.0292 1.0000 Uani . . . . . .
C122 C 0.3733(2) 1.4336(2) 0.1099(2) 0.0285 1.0000 Uani . . . . . .
C123 C 0.4058(3) 1.3845(2) 0.1508(2) 0.0296 1.0000 Uani . . . . . .
C124 C 0.4072(2) 1.3219(2) 0.1450(2) 0.0259 1.0000 Uani . . . . . .
C125 C 0.3807(3) 1.3113(2) 0.0949(2) 0.0299 1.0000 Uani . . . . . .
C126 C 0.3506(2) 1.3588(2) 0.0528(2) 0.0256 1.0000 Uani . . . . . .
C127 C 0.2744(3) 1.5263(2) 0.0360(3) 0.0328 1.0000 Uani . . . . . .
C128 C 0.2377(3) 1.5667(2) -0.0162(3) 0.0374 1.0000 Uani . . . . . .
C129 C 0.2876(3) 1.5805(3) -0.0726(3) 0.0599 1.0000 Uani . . . . . .
C130 C 0.2007(3) 1.6280(2) 0.0049(3) 0.0511 1.0000 Uani . . . . . .
C131 C 0.1884(3) 1.5334(3) -0.0328(3) 0.0557 1.0000 Uani . . . . . .
C132 C 0.4527(3) 1.4501(3) 0.2055(3) 0.0388 1.0000 Uani . . . . . .
C133 C 0.4958(4) 1.4432(3) 0.2566(3) 0.0580 1.0000 Uani . . . . . .
C134 C 0.4992(4) 1.5065(4) 0.2690(4) 0.1036 1.0000 Uani . . . . . .
C135 C 0.4713(5) 1.4079(5) 0.3138(4) 0.1373 1.0000 Uani . . . . . .
C136 C 0.5632(6) 1.4074(5) 0.2385(5) 0.1389 1.0000 Uani . . . . . .
C137 C 0.4351(2) 1.2671(2) 0.1881(2) 0.0272 1.0000 Uani . . . . . .
C138 C 0.4341(2) 1.2060(2) 0.1879(2) 0.0282 1.0000 Uani . . . . . .
C139 C 0.4804(3) 1.1066(2) 0.2539(2) 0.0362 1.0000 Uani . U . . . .
C140 C 0.4801(3) 1.0782(2) 0.3129(2) 0.0316 1.0000 Uani . . . . . .
C141 C 0.4958(2) 1.0132(2) 0.3252(2) 0.0333 1.0000 Uani . . . . . .
C142 C 0.5130(3) 0.9768(2) 0.2789(2) 0.0332 1.0000 Uani . U . . . .
C143 C 0.5117(4) 1.0073(3) 0.2201(3) 0.0640 1.0000 Uani . U . . . .
C144 C 0.4956(4) 1.0718(3) 0.2067(3) 0.0692 1.0000 Uani . U . . . .
C145 C 0.5300(2) 0.9049(2) 0.2887(2) 0.0290 1.0000 Uani . . . . . .
C146 C 0.5330(3) 0.8775(2) 0.3562(2) 0.0361 1.0000 Uani . . . . . .
C147 C 0.4775(3) 0.8813(3) 0.2657(3) 0.0514 1.0000 Uani . . . . . .
C148 C 0.5976(3) 0.8830(2) 0.2527(3) 0.0427 1.0000 Uani . . . . . .
C149 C 0.3219(2) 1.3426(2) 0.0030(2) 0.0309 1.0000 Uani . . . . . .
C150 C 0.3095(2) 1.2860(2) -0.0025(2) 0.0266 1.0000 Uani . . . . . .
C151 C 0.2617(2) 1.2523(2) -0.0858(2) 0.0250 1.0000 Uani . . . . . .
C152 C 0.2898(2) 1.1901(2) -0.0752(2) 0.0279 1.0000 Uani . . . . . .
C153 C 0.2676(2) 1.1482(2) -0.1026(2) 0.0288 1.0000 Uani . . . . . .
C154 C 0.2172(2) 1.1682(2) -0.1398(2) 0.0293 1.0000 Uani . . . . . .
C155 C 0.1902(3) 1.2321(2) -0.1497(2) 0.0336 1.0000 Uani . . . . . .
C156 C 0.2119(3) 1.2744(2) -0.1226(2) 0.0348 1.0000 Uani . . . . . .
C157 C 0.1905(3) 1.1237(2) -0.1708(3) 0.0387 1.0000 Uani . . . . . .
C158 C 0.1168(3) 1.1294(3) -0.1508(3) 0.0524 1.0000 Uani . . . . . .
C159 C 0.2254(3) 1.0558(2) -0.1543(3) 0.0509 1.0000 Uani . . . . . .
C160 C 0.2018(3) 1.1427(3) -0.2418(3) 0.0497 1.0000 Uani . . . . . .
C161 C 0.2712(2) 1.01932(19) 0.29416(15) 0.0459(15) 1.0000 Uiso D . . . . .
C162 C 0.3330(3) 1.0421(3) 0.2603(2) 0.076(2) 1.0000 Uiso D . . . . .
C163 C 0.1719(2) 0.9813(2) 0.28841(16) 0.0543(17) 1.0000 Uiso D . . . . .
C164 C 0.1308(3) 0.9586(4) 0.2487(3) 0.096(3) 1.0000 Uiso D . . . . .
C165 C 0.2786(2) 0.94174(17) 0.22237(14) 0.0480(15) 1.0000 Uiso D . . . . .
C166 C 0.2920(3) 0.8841(2) 0.2725(2) 0.0510(16) 1.0000 Uiso D . . . . .
C167 C 0.2194(2) 1.04982(18) 0.19549(15) 0.0495(16) 1.0000 Uiso D . . . . .
C168 C 0.1767(3) 1.1094(2) 0.2173(2) 0.0632(18) 1.0000 Uiso D . . . . .
C169 C 0.25957(17) 0.6103(3) 0.31628(19) 0.039(3) 0.461(5) Uiso D . P 1 1 .
C170 C 0.1866(2) 0.6185(2) 0.35413(17) 0.0427(14) 1.0000 Uiso D . . . . .
C171 C 0.32383(19) 0.6207(3) 0.22010(19) 0.035(3) 0.461(5) Uiso D . P 1 1 .
C172 C 0.3247(2) 0.6398(3) 0.14657(18) 0.0517(16) 1.0000 Uiso D . . . . .
C173 C 0.2134(3) 0.6910(2) 0.2338(3) 0.038(3) 0.461(5) Uiso D . P 1 1 .
C174 C 0.2484(5) 0.7421(3) 0.2460(8) 0.073(5) 0.461(5) Uiso D . P 1 1 .
C175 C 0.2204(2) 0.5797(2) 0.2292(3) 0.033(3) 0.461(5) Uiso D . P 1 1 .
C176 C 0.2580(3) 0.51062(18) 0.2439(3) 0.0482(15) 1.0000 Uiso D . . . . .
C269 C 0.18736(18) 0.6337(3) 0.28096(18) 0.033(3) 0.539(5) Uiso D . P 1 2 .
C271 C 0.25133(17) 0.6432(3) 0.1846(2) 0.041(3) 0.539(5) Uiso D . P 1 2 .
C273 C 0.2949(2) 0.6647(2) 0.2737(3) 0.038(3) 0.539(5) Uiso D . P 1 2 .
C274 C 0.2582(5) 0.7342(3) 0.2679(6) 0.064(4) 0.539(5) Uiso D . P 1 2 .
C275 C 0.2927(2) 0.5559(2) 0.2658(3) 0.031(2) 0.539(5) Uiso D . P 1 2 .
H21 H 0.1814 0.7775 0.4079 0.0316 1.0000 Uiso R . . . . .
H51 H 0.1547 0.9783 0.4559 0.0299 1.0000 Uiso R . . . . .
H91 H 0.4756 0.7307 0.3980 0.1103 1.0000 Uiso R . . . . .
H92 H 0.4200 0.7887 0.4081 0.1103 1.0000 Uiso R . . . . .
H93 H 0.4255 0.7569 0.3502 0.1103 1.0000 Uiso R . . . . .
H101 H 0.4406 0.6828 0.4989 0.1267 1.0000 Uiso R . . . . .
H102 H 0.3853 0.7418 0.5052 0.1267 1.0000 Uiso R . . . . .
H103 H 0.3680 0.6758 0.5210 0.1267 1.0000 Uiso R . . . . .
H111 H 0.4472 0.6274 0.4099 0.1170 1.0000 Uiso R . . . . .
H112 H 0.3957 0.6535 0.3635 0.1170 1.0000 Uiso R . . . . .
H113 H 0.3746 0.6187 0.4281 0.1170 1.0000 Uiso R . . . . .
H141 H -0.0420 0.7334 0.3071 0.0675 1.0000 Uiso R . . . . .
H142 H 0.0216 0.7548 0.2727 0.0675 1.0000 Uiso R . . . . .
H143 H 0.0263 0.7021 0.3293 0.0675 1.0000 Uiso R . . . . .
H151 H -0.0925 0.8451 0.3200 0.0762 1.0000 Uiso R . . . . .
H152 H -0.0550 0.8825 0.3500 0.0762 1.0000 Uiso R . . . . .
H153 H -0.0282 0.8648 0.2850 0.0762 1.0000 Uiso R . . . . .
H161 H -0.0851 0.7616 0.4117 0.0765 1.0000 Uiso R . . . . .
H162 H -0.0473 0.7993 0.4412 0.0765 1.0000 Uiso R . . . . .
H163 H -0.0167 0.7302 0.4336 0.0765 1.0000 Uiso R . . . . .
H181 H 0.0732 1.0530 0.4249 0.0329 1.0000 Uiso R . . . . .
H201 H 0.0219 1.1446 0.4517 0.0358 1.0000 Uiso R . . . . .
H211 H -0.0226 1.2493 0.4479 0.0481 1.0000 Uiso R . . . . .
H231 H -0.1906 1.2250 0.4005 0.0851 1.0000 Uiso R . . . . .
H241 H -0.1462 1.1176 0.4016 0.0527 1.0000 Uiso R . . . . .
H261 H -0.2239 1.3809 0.4063 0.0940 1.0000 Uiso R . . . . .
H262 H -0.2385 1.3157 0.4358 0.0940 1.0000 Uiso R . . . . .
H263 H -0.2110 1.3276 0.3666 0.0940 1.0000 Uiso R . . . . .
H271 H -0.1558 1.3803 0.4837 0.0975 1.0000 Uiso R . . . . .
H272 H -0.0918 1.3294 0.4905 0.0975 1.0000 Uiso R . . . . .
H273 H -0.1604 1.3129 0.5155 0.0975 1.0000 Uiso R . . . . .
H281 H -0.1140 1.3979 0.3699 0.1155 1.0000 Uiso R . . . . .
H282 H -0.0523 1.3459 0.3834 0.1155 1.0000 Uiso R . . . . .
H283 H -0.0953 1.3414 0.3339 0.1155 1.0000 Uiso R . . . . .
H301 H 0.2381 1.0233 0.4489 0.0289 1.0000 Uiso R . . . . .
H321 H 0.2920 1.1044 0.4055 0.0351 1.0000 Uiso R . . . . .
H331 H 0.3256 1.1985 0.4040 0.0322 1.0000 Uiso R . . . . .
H351 H 0.4755 1.1046 0.5005 0.0334 1.0000 Uiso R . . . . .
H361 H 0.4399 1.0110 0.5037 0.0330 1.0000 Uiso R . . . . .
H381 H 0.4318 1.2752 0.5164 0.0444 1.0000 Uiso R . . . . .
H382 H 0.4434 1.2038 0.5400 0.0444 1.0000 Uiso R . . . . .
H383 H 0.3724 1.2414 0.5309 0.0444 1.0000 Uiso R . . . . .
H391 H 0.5148 1.2542 0.4234 0.0516 1.0000 Uiso R . . . . .
H392 H 0.5265 1.1833 0.4493 0.0516 1.0000 Uiso R . . . . .
H393 H 0.5065 1.2065 0.3833 0.0516 1.0000 Uiso R . . . . .
H401 H 0.4028 1.3153 0.4091 0.0465 1.0000 Uiso R . . . . .
H402 H 0.3422 1.2832 0.4257 0.0465 1.0000 Uiso R . . . . .
H403 H 0.3925 1.2693 0.3682 0.0465 1.0000 Uiso R . . . . .
H421 H 0.3188 0.8174 0.1052 0.0299 1.0000 Uiso R . . . . .
H451 H 0.3443 1.0237 0.0503 0.0263 1.0000 Uiso R . . . . .
H491 H 0.0327 0.8490 0.1484 0.1150 1.0000 Uiso R . . . . .
H492 H 0.0830 0.8871 0.1586 0.1150 1.0000 Uiso R . . . . .
H493 H 0.0954 0.8153 0.1795 0.1150 1.0000 Uiso R . . . . .
H501 H 0.0401 0.8884 0.0367 0.0700 1.0000 Uiso R . . . . .
H502 H 0.0872 0.9292 0.0482 0.0700 1.0000 Uiso R . . . . .
H503 H 0.1093 0.8853 -0.0015 0.0700 1.0000 Uiso R . . . . .
H511 H 0.0672 0.7739 0.0686 0.1378 1.0000 Uiso R . . . . .
H512 H 0.1382 0.7691 0.0338 0.1378 1.0000 Uiso R . . . . .
H513 H 0.1281 0.7437 0.1037 0.1378 1.0000 Uiso R . . . . .
H541 H 0.5560 0.6606 0.0945 0.1096 1.0000 Uiso R . . . . .
H542 H 0.5153 0.7194 0.0583 0.1096 1.0000 Uiso R . . . . .
H543 H 0.4797 0.6691 0.0988 0.1096 1.0000 Uiso R . . . . .
H551 H 0.6050 0.7246 0.1477 0.0742 1.0000 Uiso R . . . . .
H552 H 0.5614 0.7798 0.1785 0.0742 1.0000 Uiso R . . . . .
H553 H 0.5684 0.7830 0.1075 0.0742 1.0000 Uiso R . . . . .
H561 H 0.5455 0.6512 0.2127 0.0972 1.0000 Uiso R . . . . .
H562 H 0.4957 0.7015 0.2458 0.0972 1.0000 Uiso R . . . . .
H563 H 0.4700 0.6584 0.2115 0.0972 1.0000 Uiso R . . . . .
H581 H 0.4304 1.0551 0.0734 0.0347 1.0000 Uiso R . . . . .
H601 H 0.6486 1.0096 0.0932 0.0406 1.0000 Uiso R . . . . .
H611 H 0.7001 1.0924 0.0956 0.0403 1.0000 Uiso R . . . . .
H631 H 0.5381 1.2158 0.0461 0.0361 1.0000 Uiso R . . . . .
H641 H 0.4877 1.1335 0.0407 0.0307 1.0000 Uiso R . . . . .
H661 H 0.7434 1.2329 0.0934 0.0699 1.0000 Uiso R . . . . .
H662 H 0.7253 1.1718 0.1313 0.0699 1.0000 Uiso R . . . . .
H663 H 0.7522 1.1741 0.0619 0.0699 1.0000 Uiso R . . . . .
H671 H 0.6769 1.2952 0.0152 0.0631 1.0000 Uiso R . . . . .
H672 H 0.6132 1.2757 0.0042 0.0631 1.0000 Uiso R . . . . .
H673 H 0.6823 1.2374 -0.0169 0.0631 1.0000 Uiso R . . . . .
H681 H 0.6309 1.2896 0.1283 0.0614 1.0000 Uiso R . . . . .
H682 H 0.5693 1.2690 0.1141 0.0614 1.0000 Uiso R . . . . .
H683 H 0.6125 1.2274 0.1629 0.0614 1.0000 Uiso R . . . . .
H701 H 0.2580 1.1010 0.0530 0.0285 1.0000 Uiso R . . . . .
H721 H 0.2036 1.1981 0.0724 0.0376 1.0000 Uiso R . . . . .
H731 H 0.1607 1.3065 0.0644 0.0423 1.0000 Uiso R . . . . .
H751 H 0.0155 1.2866 -0.0247 0.0438 1.0000 Uiso R . . . . .
H761 H 0.0573 1.1801 -0.0184 0.0379 1.0000 Uiso R . . . . .
H781 H 0.0654 1.4538 0.0515 0.1101 1.0000 Uiso R . . . . .
H782 H 0.1303 1.4034 0.0484 0.1101 1.0000 Uiso R . . . . .
H783 H 0.0720 1.3928 0.0991 0.1101 1.0000 Uiso R . . . . .
H791 H 0.0619 1.4536 -0.0545 0.1209 1.0000 Uiso R . . . . .
H792 H 0.1246 1.4007 -0.0576 0.1209 1.0000 Uiso R . . . . .
H793 H 0.0601 1.3929 -0.0791 0.1209 1.0000 Uiso R . . . . .
H801 H -0.0321 1.4367 0.0283 0.1014 1.0000 Uiso R . . . . .
H802 H -0.0266 1.3739 0.0732 0.1014 1.0000 Uiso R . . . . .
H803 H -0.0363 1.3760 0.0049 0.1014 1.0000 Uiso R . . . . .
H821 H 0.1489 0.4662 0.3717 0.0436 1.0000 Uiso R . . . . .
H851 H 0.1302 0.2582 0.3967 0.0338 1.0000 Uiso R . . . . .
H891 H 0.3199 0.5216 0.5221 0.1177 1.0000 Uiso R . . . . .
H892 H 0.2630 0.5485 0.4813 0.1177 1.0000 Uiso R . . . . .
H893 H 0.3315 0.5154 0.4526 0.1177 1.0000 Uiso R . . . . .
H901 H 0.3437 0.4072 0.5602 0.1328 1.0000 Uiso R . . . . .
H902 H 0.3578 0.3888 0.4945 0.1328 1.0000 Uiso R . . . . .
H903 H 0.3010 0.3666 0.5409 0.1328 1.0000 Uiso R . . . . .
H911 H 0.2417 0.4755 0.5935 0.1236 1.0000 Uiso R . . . . .
H912 H 0.1900 0.5049 0.5477 0.1236 1.0000 Uiso R . . . . .
H913 H 0.2009 0.4339 0.5731 0.1236 1.0000 Uiso R . . . . .
H941 H -0.0026 0.6310 0.1838 0.0870 1.0000 Uiso R . . . . .
H942 H -0.0091 0.6258 0.2550 0.0870 1.0000 Uiso R . . . . .
H943 H 0.0596 0.6252 0.2163 0.0870 1.0000 Uiso R . . . . .
H951 H -0.0501 0.5375 0.1894 0.1163 1.0000 Uiso R . . . . .
H952 H -0.0574 0.5269 0.2609 0.1163 1.0000 Uiso R . . . . .
H953 H -0.0164 0.4744 0.2249 0.1163 1.0000 Uiso R . . . . .
H961 H 0.0579 0.5454 0.1296 0.1068 1.0000 Uiso R . . . . .
H962 H 0.1178 0.5410 0.1647 0.1068 1.0000 Uiso R . . . . .
H963 H 0.0892 0.4819 0.1662 0.1068 1.0000 Uiso R . . . . .
H981 H 0.0874 0.2206 0.3286 0.0310 1.0000 Uiso R . . . . .
H1001 H 0.0072 0.1598 0.3176 0.0479 1.0000 Uiso R . . . . .
H1011 H -0.0344 0.0807 0.2890 0.0497 1.0000 Uiso R . . . . .
H1031 H -0.0138 0.1634 0.1118 0.0419 1.0000 Uiso R . . . . .
H1041 H 0.0274 0.2405 0.1401 0.0370 1.0000 Uiso R . . . . .
H1061 H -0.1467 0.0677 0.1431 0.0608 1.0000 Uiso R . . . . .
H1062 H -0.1548 0.1170 0.1867 0.0608 1.0000 Uiso R . . . . .
H1063 H -0.1194 0.1285 0.1200 0.0608 1.0000 Uiso R . . . . .
H1071 H -0.0331 0.0041 0.1143 0.0669 1.0000 Uiso R . . . . .
H1072 H 0.0264 0.0154 0.1417 0.0669 1.0000 Uiso R . . . . .
H1073 H -0.0079 0.0661 0.0925 0.0669 1.0000 Uiso R . . . . .
H1081 H -0.0938 -0.0162 0.2186 0.0690 1.0000 Uiso R . . . . .
H1082 H -0.1035 0.0319 0.2636 0.0690 1.0000 Uiso R . . . . .
H1083 H -0.0337 -0.0081 0.2474 0.0690 1.0000 Uiso R . . . . .
H1101 H 0.1852 0.1831 0.4660 0.0303 1.0000 Uiso R . . . . .
H1121 H 0.3177 0.1362 0.6116 0.0412 1.0000 Uiso R . . . . .
H1131 H 0.3493 0.0324 0.6574 0.0437 1.0000 Uiso R . . . . .
H1151 H 0.1964 -0.0126 0.5994 0.0379 1.0000 Uiso R . . . . .
H1161 H 0.1645 0.0901 0.5519 0.0423 1.0000 Uiso R . . . . .
H1181 H 0.3207 -0.1117 0.7501 0.0815 1.0000 Uiso R . . . . .
H1182 H 0.3362 -0.0450 0.7355 0.0815 1.0000 Uiso R . . . . .
H1183 H 0.2635 -0.0536 0.7523 0.0815 1.0000 Uiso R . . . . .
H1191 H 0.2709 -0.1522 0.6789 0.0884 1.0000 Uiso R . . . . .
H1192 H 0.2121 -0.0953 0.6802 0.0884 1.0000 Uiso R . . . . .
H1193 H 0.2500 -0.1121 0.6176 0.0884 1.0000 Uiso R . . . . .
H1201 H 0.3838 -0.1353 0.6512 0.0729 1.0000 Uiso R . . . . .
H1202 H 0.3974 -0.0679 0.6368 0.0729 1.0000 Uiso R . . . . .
H1203 H 0.3658 -0.0929 0.5900 0.0729 1.0000 Uiso R . . . . .
H1221 H 0.3712 1.4758 0.1145 0.0350 1.0000 Uiso R . . . . .
H1251 H 0.3835 1.2692 0.0897 0.0329 1.0000 Uiso R . . . . .
H1291 H 0.2648 1.6057 -0.1051 0.0693 1.0000 Uiso R . . . . .
H1292 H 0.3182 1.6017 -0.0623 0.0693 1.0000 Uiso R . . . . .
H1293 H 0.3107 1.5420 -0.0854 0.0693 1.0000 Uiso R . . . . .
H1301 H 0.1775 1.6542 -0.0270 0.0611 1.0000 Uiso R . . . . .
H1302 H 0.2307 1.6492 0.0163 0.0611 1.0000 Uiso R . . . . .
H1303 H 0.1699 1.6183 0.0397 0.0611 1.0000 Uiso R . . . . .
H1311 H 0.1655 1.5583 -0.0654 0.0638 1.0000 Uiso R . . . . .
H1312 H 0.1575 1.5248 0.0022 0.0638 1.0000 Uiso R . . . . .
H1313 H 0.2123 1.4952 -0.0456 0.0638 1.0000 Uiso R . . . . .
H1341 H 0.5256 1.5023 0.3013 0.1153 1.0000 Uiso R . . . . .
H1342 H 0.5187 1.5283 0.2324 0.1153 1.0000 Uiso R . . . . .
H1343 H 0.4560 1.5293 0.2803 0.1153 1.0000 Uiso R . . . . .
H1351 H 0.4984 1.4048 0.3453 0.1394 1.0000 Uiso R . . . . .
H1352 H 0.4274 1.4284 0.3265 0.1394 1.0000 Uiso R . . . . .
H1353 H 0.4708 1.3672 0.3064 0.1394 1.0000 Uiso R . . . . .
H1361 H 0.5884 1.4044 0.2715 0.1793 1.0000 Uiso R . . . . .
H1362 H 0.5845 1.4270 0.2016 0.1793 1.0000 Uiso R . . . . .
H1363 H 0.5598 1.3667 0.2335 0.1793 1.0000 Uiso R . . . . .
H1381 H 0.4161 1.1897 0.1591 0.0308 1.0000 Uiso R . . . . .
H1401 H 0.4694 1.1028 0.3453 0.0387 1.0000 Uiso R . . . . .
H1411 H 0.4952 0.9934 0.3669 0.0426 1.0000 Uiso R . . . . .
H1431 H 0.5219 0.9836 0.1870 0.0775 1.0000 Uiso R . . . . .
H1441 H 0.4963 1.0921 0.1652 0.0782 1.0000 Uiso R . . . . .
H1461 H 0.5435 0.8331 0.3599 0.0439 1.0000 Uiso R . . . . .
H1462 H 0.5663 0.8915 0.3715 0.0439 1.0000 Uiso R . . . . .
H1463 H 0.4914 0.8902 0.3793 0.0439 1.0000 Uiso R . . . . .
H1471 H 0.4873 0.8369 0.2716 0.0608 1.0000 Uiso R . . . . .
H1472 H 0.4363 0.8956 0.2888 0.0608 1.0000 Uiso R . . . . .
H1473 H 0.4751 0.8969 0.2232 0.0608 1.0000 Uiso R . . . . .
H1481 H 0.6087 0.8385 0.2584 0.0513 1.0000 Uiso R . . . . .
H1482 H 0.6299 0.8986 0.2677 0.0513 1.0000 Uiso R . . . . .
H1483 H 0.5965 0.8986 0.2100 0.0513 1.0000 Uiso R . . . . .
H1501 H 0.3169 1.2481 0.0257 0.0292 1.0000 Uiso R . . . . .
H1521 H 0.3233 1.1756 -0.0486 0.0364 1.0000 Uiso R . . . . .
H1531 H 0.2877 1.1050 -0.0963 0.0335 1.0000 Uiso R . . . . .
H1551 H 0.1556 1.2468 -0.1752 0.0387 1.0000 Uiso R . . . . .
H1561 H 0.1924 1.3177 -0.1292 0.0398 1.0000 Uiso R . . . . .
H1581 H 0.1000 1.1019 -0.1696 0.0600 1.0000 Uiso R . . . . .
H1582 H 0.0947 1.1713 -0.1627 0.0600 1.0000 Uiso R . . . . .
H1583 H 0.1095 1.1189 -0.1072 0.0600 1.0000 Uiso R . . . . .
H1591 H 0.2080 1.0295 -0.1741 0.0612 1.0000 Uiso R . . . . .
H1592 H 0.2713 1.0526 -0.1680 0.0612 1.0000 Uiso R . . . . .
H1593 H 0.2193 1.0432 -0.1109 0.0612 1.0000 Uiso R . . . . .
H1601 H 0.1859 1.1153 -0.2615 0.0581 1.0000 Uiso R . . . . .
H1602 H 0.1794 1.1846 -0.2534 0.0581 1.0000 Uiso R . . . . .
H1603 H 0.2480 1.1395 -0.2540 0.0581 1.0000 Uiso R . . . . .
H1611 H 0.2425 1.0527 0.3122 0.0534 1.0000 Uiso R . . . . .
H1612 H 0.2834 0.9852 0.3256 0.0534 1.0000 Uiso R . . . . .
H1621 H 0.3547 1.0549 0.2889 0.0862 1.0000 Uiso R . . . . .
H1622 H 0.3210 1.0764 0.2289 0.0862 1.0000 Uiso R . . . . .
H1623 H 0.3620 1.0088 0.2423 0.0862 1.0000 Uiso R . . . . .
H1631 H 0.1457 1.0176 0.3036 0.0634 1.0000 Uiso R . . . . .
H1632 H 0.1833 0.9496 0.3221 0.0634 1.0000 Uiso R . . . . .
H1641 H 0.0916 0.9486 0.2727 0.1117 1.0000 Uiso R . . . . .
H1642 H 0.1192 0.9903 0.2150 0.1117 1.0000 Uiso R . . . . .
H1643 H 0.1568 0.9222 0.2335 0.1117 1.0000 Uiso R . . . . .
H1651 H 0.3189 0.9525 0.2018 0.0573 1.0000 Uiso R . . . . .
H1652 H 0.2553 0.9312 0.1936 0.0573 1.0000 Uiso R . . . . .
H1661 H 0.3184 0.8498 0.2542 0.0578 1.0000 Uiso R . . . . .
H1662 H 0.3155 0.8944 0.3013 0.0578 1.0000 Uiso R . . . . .
H1663 H 0.2519 0.8731 0.2931 0.0578 1.0000 Uiso R . . . . .
H1671 H 0.2596 1.0601 0.1744 0.0569 1.0000 Uiso R . . . . .
H1672 H 0.1975 1.0352 0.1682 0.0569 1.0000 Uiso R . . . . .
H1681 H 0.1677 1.1409 0.1828 0.0732 1.0000 Uiso R . . . . .
H1682 H 0.1985 1.1242 0.2445 0.0732 1.0000 Uiso R . . . . .
H1683 H 0.1363 1.0993 0.2383 0.0732 1.0000 Uiso R . . . . .
H1691 H 0.2842 0.6364 0.3281 0.0289 0.461(5) Uiso R . P 1 1 .
H1692 H 0.2814 0.5678 0.3252 0.0289 0.461(5) Uiso R . P 1 1 .
H1711 H 0.3444 0.6477 0.2359 0.0294 0.461(5) Uiso R . P 1 1 .
H1712 H 0.3475 0.5788 0.2286 0.0294 0.461(5) Uiso R . P 1 1 .
H1731 H 0.1730 0.6953 0.2606 0.0409 0.461(5) Uiso R . P 1 1 .
H1732 H 0.2043 0.6968 0.1923 0.0409 0.461(5) Uiso R . P 1 1 .
H1741 H 0.2219 0.7825 0.2358 0.1383 0.461(5) Uiso R . P 1 1 .
H1742 H 0.2575 0.7367 0.2875 0.1383 0.461(5) Uiso R . P 1 1 .
H1743 H 0.2888 0.7382 0.2193 0.1383 0.461(5) Uiso R . P 1 1 .
H1751 H 0.1761 0.5845 0.2487 0.0314 0.461(5) Uiso R . P 1 1 .
H1752 H 0.2204 0.5899 0.1858 0.0314 0.461(5) Uiso R . P 1 1 .
H2751 H 0.2932 0.5462 0.3092 0.0437 0.539(5) Uiso R . P 1 2 .
H2752 H 0.3368 0.5518 0.2460 0.0437 0.539(5) Uiso R . P 1 2 .
H2731 H 0.2995 0.6505 0.3162 0.0640 0.539(5) Uiso R . P 1 2 .
H2732 H 0.3375 0.6614 0.2506 0.0640 0.539(5) Uiso R . P 1 2 .
H2711 H 0.2249 0.6840 0.1766 0.0538 0.539(5) Uiso R . P 1 2 .
H2712 H 0.2318 0.6140 0.1711 0.0538 0.539(5) Uiso R . P 1 2 .
H2741 H 0.2830 0.7587 0.2821 0.0670 0.539(5) Uiso R . P 1 2 .
H2742 H 0.2156 0.7378 0.2911 0.0670 0.539(5) Uiso R . P 1 2 .
H2743 H 0.2536 0.7486 0.2256 0.0670 0.539(5) Uiso R . P 1 2 .
H1761 H 0.2817 0.4690 0.2543 0.0493 0.539(5) Uiso R . P 1 2 .
H1762 H 0.2139 0.5145 0.2637 0.0493 0.539(5) Uiso R . P 1 2 .
H1763 H 0.2575 0.5201 0.2005 0.0493 0.539(5) Uiso R . P 1 2 .
H1764 H 0.2359 0.4837 0.2299 0.0493 0.461(5) Uiso R . P 1 1 .
H1765 H 0.2581 0.5003 0.2873 0.0493 0.461(5) Uiso R . P 1 1 .
H1766 H 0.3024 0.5057 0.2245 0.0493 0.461(5) Uiso R . P 1 1 .
H1701 H 0.1418 0.6242 0.3725 0.0468 0.539(5) Uiso R . P 1 2 .
H1702 H 0.2081 0.6464 0.3674 0.0468 0.539(5) Uiso R . P 1 2 .
H1703 H 0.2085 0.5766 0.3661 0.0468 0.539(5) Uiso R . P 1 2 .
H1704 H 0.1904 0.6078 0.3970 0.0468 0.461(5) Uiso R . P 1 1 .
H1705 H 0.1647 0.6610 0.3455 0.0468 0.461(5) Uiso R . P 1 1 .
H1706 H 0.1618 0.5923 0.3425 0.0468 0.461(5) Uiso R . P 1 1 .
H1721 H 0.3215 0.6508 0.1036 0.0604 0.539(5) Uiso R . P 1 2 .
H1722 H 0.3443 0.6690 0.1599 0.0604 0.539(5) Uiso R . P 1 2 .
H1723 H 0.3512 0.5991 0.1545 0.0604 0.539(5) Uiso R . P 1 2 .
H1724 H 0.3692 0.6369 0.1278 0.0604 0.461(5) Uiso R . P 1 1 .
H1725 H 0.3011 0.6817 0.1380 0.0604 0.461(5) Uiso R . P 1 1 .
H1726 H 0.3042 0.6129 0.1306 0.0604 0.461(5) Uiso R . P 1 1 .
H2691 H 0.1656 0.6758 0.2699 0.0405 0.539(5) Uiso R . P 1 2 .
H2692 H 0.1648 0.6064 0.2680 0.0405 0.539(5) Uiso R . P 1 2 .
H11 H 0.3244 0.8140 0.4413 0.0330 1.0000 Uiso R . . . . .
H22 H 0.0213 0.8601 0.4140 0.0342 1.0000 Uiso R . . . . .
H104 H 0.4799 0.8356 0.0952 0.0292 1.0000 Uiso R . . . . .
H94 H 0.1799 0.9233 0.0570 0.0357 1.0000 Uiso R . . . . .
H264 H 0.4472 1.3637 0.2268 0.0415 1.0000 Uiso R . . . . .
H251 H 0.3160 1.4649 -0.0164 0.0371 1.0000 Uiso R . . . . .
H171 H 0.2032 0.3830 0.5034 0.0473 1.0000 Uiso R . . . . .
H182 H 0.0724 0.4312 0.2594 0.0464 1.0000 Uiso R . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.045469(6)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
O1 . C7 . 1.227(6) yes
O2 . C12 . 1.214(6) yes
O3 . C47 . 1.220(6) yes
O4 . C52 . 1.215(5) yes
O5 . C87 . 1.219(6) yes
O6 . C92 . 1.216(6) yes
O7 . C127 . 1.217(6) yes
O8 . C132 . 1.199(6) yes
N1 . C1 . 1.429(6) yes
N1 . C7 . 1.344(6) yes
N1 . H11 . 0.870 no
N2 . C3 . 1.409(6) yes
N2 . C12 . 1.368(6) yes
N2 . H22 . 0.870 no
N3 . N4 . 1.319(5) yes
N3 . C17 . 1.364(6) yes
N4 . N5 . 1.353(5) yes
N5 . C18 . 1.341(6) yes
N5 . C19 . 1.429(6) yes
N6 . N7 . 1.321(5) yes
N6 . C29 . 1.362(6) yes
N7 . N8 . 1.357(5) yes
N8 . C30 . 1.346(6) yes
N8 . C31 . 1.439(5) yes
N9 . C41 . 1.415(6) yes
N9 . C47 . 1.364(6) yes
N9 . H94 . 0.870 no
N10 . C43 . 1.408(6) yes
N10 . C52 . 1.372(6) yes
N10 . H104 . 0.870 no
N11 . N12 . 1.319(5) yes
N11 . C57 . 1.390(6) yes
N12 . N13 . 1.358(5) yes
N13 . C58 . 1.345(6) yes
N13 . C59 . 1.429(6) yes
N14 . N15 . 1.316(5) yes
N14 . C69 . 1.368(6) yes
N15 . N16 . 1.363(5) yes
N16 . C70 . 1.348(6) yes
N16 . C71 . 1.433(6) yes
N17 . C81 . 1.408(6) yes
N17 . C87 . 1.366(6) yes
N17 . H171 . 0.870 no
N18 . C83 . 1.412(6) yes
N18 . C92 . 1.372(6) yes
N18 . H182 . 0.870 no
N19 . N20 . 1.326(5) yes
N19 . C97 . 1.370(6) yes
N20 . N21 . 1.346(5) yes
N21 . C98 . 1.355(6) yes
N21 . C99 . 1.427(6) yes
N22 . N23 . 1.321(5) yes
N22 . C109 . 1.351(6) yes
N23 . N24 . 1.370(5) yes
N24 . C110 . 1.346(6) yes
N24 . C111 . 1.419(6) yes
N25 . C121 . 1.407(6) yes
N25 . C127 . 1.368(6) yes
N25 . H251 . 0.870 no
N26 . C123 . 1.403(6) yes
N26 . C132 . 1.366(6) yes
N26 . H264 . 0.870 no
N27 . N28 . 1.319(5) yes
N27 . C137 . 1.346(6) yes
N28 . N29 . 1.355(5) yes
N29 . C138 . 1.350(6) yes
N29 . C139 . 1.435(6) yes
N30 . N31 . 1.327(5) yes
N30 . C149 . 1.377(6) yes
N31 . N32 . 1.356(5) yes
N32 . C150 . 1.349(6) yes
N32 . C151 . 1.448(6) yes
N33 . C161 . 1.516(4) yes
N33 . C163 . 1.534(4) yes
N33 . C165 . 1.545(4) yes
N33 . C167 . 1.528(4) yes
N34 . C169 . 1.453(4) yes
N34 . C171 . 1.467(4) yes
N34 . C173 . 1.548(5) yes
N34 . C175 . 1.537(4) yes
N34 . C269 . 1.467(4) yes
N34 . C271 . 1.453(4) yes
N34 . C273 . 1.535(5) yes
N34 . C275 . 1.553(4) yes
C1 . C2 . 1.377(7) yes
C1 . C6 . 1.417(6) yes
C2 . C3 . 1.407(7) yes
C2 . H21 . 0.950 no
C3 . C4 . 1.403(6) yes
C4 . C5 . 1.390(6) yes
C4 . C17 . 1.470(6) yes
C5 . C6 . 1.407(6) yes
C5 . H51 . 0.950 no
C6 . C29 . 1.465(6) yes
C7 . C8 . 1.513(7) yes
C8 . C9 . 1.512(8) yes
C8 . C10 . 1.486(9) yes
C8 . C11 . 1.511(7) yes
C9 . H91 . 0.950 no
C9 . H92 . 0.950 no
C9 . H93 . 0.950 no
C10 . H101 . 0.950 no
C10 . H102 . 0.950 no
C10 . H103 . 0.950 no
C11 . H111 . 0.950 no
C11 . H112 . 0.950 no
C11 . H113 . 0.950 no
C12 . C13 . 1.515(7) yes
C13 . C14 . 1.526(7) yes
C13 . C15 . 1.552(8) yes
C13 . C16 . 1.493(8) yes
C14 . H141 . 0.950 no
C14 . H142 . 0.950 no
C14 . H143 . 0.950 no
C15 . H151 . 0.950 no
C15 . H152 . 0.950 no
C15 . H153 . 0.950 no
C16 . H161 . 0.950 no
C16 . H162 . 0.950 no
C16 . H163 . 0.950 no
C17 . C18 . 1.378(6) yes
C18 . H181 . 0.950 no
C19 . C20 . 1.389(7) yes
C19 . C24 . 1.362(7) yes
C20 . C21 . 1.364(7) yes
C20 . H201 . 0.950 no
C21 . C22 . 1.374(8) yes
C21 . H211 . 0.950 no
C22 . C23 . 1.402(8) yes
C22 . C25 . 1.523(7) yes
C23 . C24 . 1.391(7) yes
C23 . H231 . 0.950 no
C24 . H241 . 0.950 no
C25 . C26 . 1.517(9) yes
C25 . C27 . 1.535(9) yes
C25 . C28 . 1.516(8) yes
C26 . H261 . 0.950 no
C26 . H262 . 0.950 no
C26 . H263 . 0.950 no
C27 . H271 . 0.950 no
C27 . H272 . 0.950 no
C27 . H273 . 0.950 no
C28 . H281 . 0.950 no
C28 . H282 . 0.950 no
C28 . H283 . 0.950 no
C29 . C30 . 1.375(6) yes
C30 . H301 . 0.950 no
C31 . C32 . 1.373(6) yes
C31 . C36 . 1.368(6) yes
C32 . C33 . 1.389(6) yes
C32 . H321 . 0.950 no
C33 . C34 . 1.382(6) yes
C33 . H331 . 0.950 no
C34 . C35 . 1.409(6) yes
C34 . C37 . 1.536(6) yes
C35 . C36 . 1.391(6) yes
C35 . H351 . 0.950 no
C36 . H361 . 0.950 no
C37 . C38 . 1.524(7) yes
C37 . C39 . 1.529(7) yes
C37 . C40 . 1.535(7) yes
C38 . H381 . 0.950 no
C38 . H382 . 0.950 no
C38 . H383 . 0.950 no
C39 . H391 . 0.950 no
C39 . H392 . 0.950 no
C39 . H393 . 0.950 no
C40 . H401 . 0.950 no
C40 . H402 . 0.950 no
C40 . H403 . 0.950 no
C41 . C42 . 1.388(6) yes
C41 . C46 . 1.407(6) yes
C42 . C43 . 1.402(7) yes
C42 . H421 . 0.950 no
C43 . C44 . 1.404(6) yes
C44 . C45 . 1.388(6) yes
C44 . C57 . 1.463(6) yes
C45 . C46 . 1.381(6) yes
C45 . H451 . 0.950 no
C46 . C69 . 1.462(6) yes
C47 . C48 . 1.518(7) yes
C48 . C49 . 1.525(9) yes
C48 . C50 . 1.523(8) yes
C48 . C51 . 1.495(8) yes
C49 . H491 . 0.950 no
C49 . H492 . 0.950 no
C49 . H493 . 0.950 no
C50 . H501 . 0.950 no
C50 . H502 . 0.950 no
C50 . H503 . 0.950 no
C51 . H511 . 0.950 no
C51 . H512 . 0.950 no
C51 . H513 . 0.950 no
C52 . C53 . 1.535(7) yes
C53 . C54 . 1.532(8) yes
C53 . C55 . 1.509(7) yes
C53 . C56 . 1.530(8) yes
C54 . H541 . 0.950 no
C54 . H542 . 0.950 no
C54 . H543 . 0.950 no
C55 . H551 . 0.950 no
C55 . H552 . 0.950 no
C55 . H553 . 0.950 no
C56 . H561 . 0.950 no
C56 . H562 . 0.950 no
C56 . H563 . 0.950 no
C57 . C58 . 1.377(6) yes
C58 . H581 . 0.950 no
C59 . C60 . 1.363(7) yes
C59 . C64 . 1.386(6) yes
C60 . C61 . 1.383(7) yes
C60 . H601 . 0.950 no
C61 . C62 . 1.381(6) yes
C61 . H611 . 0.950 no
C62 . C63 . 1.381(7) yes
C62 . C65 . 1.538(6) yes
C63 . C64 . 1.374(6) yes
C63 . H631 . 0.950 no
C64 . H641 . 0.950 no
C65 . C66 . 1.510(7) yes
C65 . C67 . 1.516(7) yes
C65 . C68 . 1.529(7) yes
C66 . H661 . 0.950 no
C66 . H662 . 0.950 no
C66 . H663 . 0.950 no
C67 . H671 . 0.950 no
C67 . H672 . 0.950 no
C67 . H673 . 0.950 no
C68 . H681 . 0.950 no
C68 . H682 . 0.950 no
C68 . H683 . 0.950 no
C69 . C70 . 1.374(6) yes
C70 . H701 . 0.950 no
C71 . C72 . 1.388(7) yes
C71 . C76 . 1.383(7) yes
C72 . C73 . 1.380(6) yes
C72 . H721 . 0.950 no
C73 . C74 . 1.389(7) yes
C73 . H731 . 0.950 no
C74 . C75 . 1.389(7) yes
C74 . C77 . 1.526(7) yes
C75 . C76 . 1.365(7) yes
C75 . H751 . 0.950 no
C76 . H761 . 0.950 no
C77 . C78 . 1.540(9) yes
C77 . C79 . 1.524(9) yes
C77 . C80 . 1.461(9) yes
C78 . H781 . 0.950 no
C78 . H782 . 0.950 no
C78 . H783 . 0.950 no
C79 . H791 . 0.950 no
C79 . H792 . 0.950 no
C79 . H793 . 0.950 no
C80 . H801 . 0.950 no
C80 . H802 . 0.950 no
C80 . H803 . 0.950 no
C81 . C82 . 1.393(7) yes
C81 . C86 . 1.406(6) yes
C82 . C83 . 1.371(7) yes
C82 . H821 . 0.950 no
C83 . C84 . 1.427(6) yes
C84 . C85 . 1.376(6) yes
C84 . C97 . 1.472(7) yes
C85 . C86 . 1.391(6) yes
C85 . H851 . 0.950 no
C86 . C109 . 1.488(6) yes
C87 . C88 . 1.524(8) yes
C88 . C89 . 1.467(8) yes
C88 . C90 . 1.455(8) yes
C88 . C91 . 1.597(10) yes
C89 . H891 . 0.950 no
C89 . H892 . 0.950 no
C89 . H893 . 0.950 no
C90 . H901 . 0.950 no
C90 . H902 . 0.950 no
C90 . H903 . 0.950 no
C91 . H911 . 0.950 no
C91 . H912 . 0.950 no
C91 . H913 . 0.950 no
C92 . C93 . 1.536(8) yes
C93 . C94 . 1.496(7) yes
C93 . C95 . 1.482(9) yes
C93 . C96 . 1.553(10) yes
C94 . H941 . 0.950 no
C94 . H942 . 0.950 no
C94 . H943 . 0.950 no
C95 . H951 . 0.950 no
C95 . H952 . 0.950 no
C95 . H953 . 0.950 no
C96 . H961 . 0.950 no
C96 . H962 . 0.950 no
C96 . H963 . 0.950 no
C97 . C98 . 1.352(6) yes
C98 . H981 . 0.950 no
C99 . C100 . 1.380(6) yes
C99 . C104 . 1.376(7) yes
C100 . C101 . 1.378(7) yes
C100 . H1001 . 0.950 no
C101 . C102 . 1.392(7) yes
C101 . H1011 . 0.950 no
C102 . C103 . 1.406(7) yes
C102 . C105 . 1.541(7) yes
C103 . C104 . 1.352(6) yes
C103 . H1031 . 0.950 no
C104 . H1041 . 0.950 no
C105 . C106 . 1.517(7) yes
C105 . C107 . 1.532(7) yes
C105 . C108 . 1.536(7) yes
C106 . H1061 . 0.950 no
C106 . H1062 . 0.950 no
C106 . H1063 . 0.950 no
C107 . H1071 . 0.950 no
C107 . H1072 . 0.950 no
C107 . H1073 . 0.950 no
C108 . H1081 . 0.950 no
C108 . H1082 . 0.950 no
C108 . H1083 . 0.950 no
C109 . C110 . 1.377(6) yes
C110 . H1101 . 0.950 no
C111 . C112 . 1.379(7) yes
C111 . C116 . 1.383(7) yes
C112 . C113 . 1.386(7) yes
C112 . H1121 . 0.950 no
C113 . C114 . 1.384(7) yes
C113 . H1131 . 0.950 no
C114 . C115 . 1.379(7) yes
C114 . C117 . 1.527(7) yes
C115 . C116 . 1.380(7) yes
C115 . H1151 . 0.950 no
C116 . H1161 . 0.950 no
C117 . C118 . 1.535(8) yes
C117 . C119 . 1.505(7) yes
C117 . C120 . 1.516(8) yes
C118 . H1181 . 0.950 no
C118 . H1182 . 0.950 no
C118 . H1183 . 0.950 no
C119 . H1191 . 0.950 no
C119 . H1192 . 0.950 no
C119 . H1193 . 0.950 no
C120 . H1201 . 0.950 no
C120 . H1202 . 0.950 no
C120 . H1203 . 0.950 no
C121 . C122 . 1.370(7) yes
C121 . C126 . 1.427(6) yes
C122 . C123 . 1.404(7) yes
C122 . H1221 . 0.950 no
C123 . C124 . 1.412(6) yes
C124 . C125 . 1.395(6) yes
C124 . C137 . 1.472(6) yes
C125 . C126 . 1.379(6) yes
C125 . H1251 . 0.950 no
C126 . C149 . 1.471(7) yes
C127 . C128 . 1.526(7) yes
C128 . C129 . 1.530(8) yes
C128 . C130 . 1.521(7) yes
C128 . C131 . 1.516(7) yes
C129 . H1291 . 0.950 no
C129 . H1292 . 0.950 no
C129 . H1293 . 0.950 no
C130 . H1301 . 0.950 no
C130 . H1302 . 0.950 no
C130 . H1303 . 0.950 no
C131 . H1311 . 0.950 no
C131 . H1312 . 0.950 no
C131 . H1313 . 0.950 no
C132 . C133 . 1.521(8) yes
C133 . C134 . 1.499(9) yes
C133 . C135 . 1.450(10) yes
C133 . C136 . 1.485(11) yes
C134 . H1341 . 0.950 no
C134 . H1342 . 0.950 no
C134 . H1343 . 0.950 no
C135 . H1351 . 0.950 no
C135 . H1352 . 0.950 no
C135 . H1353 . 0.950 no
C136 . H1361 . 0.950 no
C136 . H1362 . 0.950 no
C136 . H1363 . 0.950 no
C137 . C138 . 1.363(6) yes
C138 . H1381 . 0.950 no
C139 . C140 . 1.348(6) yes
C139 . C144 . 1.369(7) yes
C140 . C141 . 1.391(6) yes
C140 . H1401 . 0.950 no
C141 . C142 . 1.375(7) yes
C141 . H1411 . 0.950 no
C142 . C143 . 1.359(7) yes
C142 . C145 . 1.537(6) yes
C143 . C144 . 1.381(7) yes
C143 . H1431 . 0.950 no
C144 . H1441 . 0.950 no
C145 . C146 . 1.517(6) yes
C145 . C147 . 1.504(7) yes
C145 . C148 . 1.532(7) yes
C146 . H1461 . 0.950 no
C146 . H1462 . 0.950 no
C146 . H1463 . 0.950 no
C147 . H1471 . 0.950 no
C147 . H1472 . 0.950 no
C147 . H1473 . 0.950 no
C148 . H1481 . 0.950 no
C148 . H1482 . 0.950 no
C148 . H1483 . 0.950 no
C149 . C150 . 1.367(6) yes
C150 . H1501 . 0.950 no
C151 . C152 . 1.366(6) yes
C151 . C156 . 1.370(7) yes
C152 . C153 . 1.392(6) yes
C152 . H1521 . 0.950 no
C153 . C154 . 1.383(7) yes
C153 . H1531 . 0.950 no
C154 . C155 . 1.394(6) yes
C154 . C157 . 1.539(7) yes
C155 . C156 . 1.388(7) yes
C155 . H1551 . 0.950 no
C156 . H1561 . 0.950 no
C157 . C158 . 1.517(7) yes
C157 . C159 . 1.525(7) yes
C157 . C160 . 1.552(8) yes
C158 . H1581 . 0.950 no
C158 . H1582 . 0.950 no
C158 . H1583 . 0.950 no
C159 . H1591 . 0.950 no
C159 . H1592 . 0.950 no
C159 . H1593 . 0.950 no
C160 . H1601 . 0.950 no
C160 . H1602 . 0.950 no
C160 . H1603 . 0.950 no
C161 . C162 . 1.529(5) yes
C161 . H1611 . 0.950 no
C161 . H1612 . 0.950 no
C162 . H1621 . 0.950 no
C162 . H1622 . 0.950 no
C162 . H1623 . 0.950 no
C163 . C164 . 1.537(5) yes
C163 . H1631 . 0.950 no
C163 . H1632 . 0.950 no
C164 . H1641 . 0.950 no
C164 . H1642 . 0.950 no
C164 . H1643 . 0.950 no
C165 . C166 . 1.541(4) yes
C165 . H1651 . 0.950 no
C165 . H1652 . 0.950 no
C166 . H1661 . 0.950 no
C166 . H1662 . 0.950 no
C166 . H1663 . 0.950 no
C167 . C168 . 1.530(4) yes
C167 . H1671 . 0.950 no
C167 . H1672 . 0.950 no
C168 . H1681 . 0.950 no
C168 . H1682 . 0.950 no
C168 . H1683 . 0.950 no
C169 . C170 . 1.610(4) yes
C169 . H1691 . 0.950 no
C169 . H1692 . 0.950 no
C170 . H1704 . 0.950 no
C170 . H1705 . 0.950 no
C170 . H1706 . 0.950 no
C170 . C269 . 1.597(4) yes
C170 . H1701 . 0.950 no
C170 . H1702 . 0.950 no
C170 . H1703 . 0.950 no
C171 . C172 . 1.609(4) yes
C171 . H1711 . 0.950 no
C171 . H1712 . 0.950 no
C172 . H1724 . 0.950 no
C172 . H1725 . 0.950 no
C172 . H1726 . 0.950 no
C172 . C271 . 1.622(4) yes
C172 . H1721 . 0.950 no
C172 . H1722 . 0.950 no
C172 . H1723 . 0.950 no
C173 . C174 . 1.560(6) yes
C173 . H1731 . 0.950 no
C173 . H1732 . 0.950 no
C174 . H1741 . 0.950 no
C174 . H1742 . 0.950 no
C174 . H1743 . 0.950 no
C175 . C176 . 1.559(4) yes
C175 . H1751 . 0.950 no
C175 . H1752 . 0.950 no
C176 . H1764 . 0.950 no
C176 . H1765 . 0.950 no
C176 . H1766 . 0.950 no
C176 . C275 . 1.542(4) yes
C176 . H1761 . 0.950 no
C176 . H1762 . 0.950 no
C176 . H1763 . 0.950 no
C269 . H2691 . 0.950 no
C269 . H2692 . 0.950 no
C271 . H2711 . 0.950 no
C271 . H2712 . 0.950 no
C273 . C274 . 1.552(5) yes
C273 . H2731 . 0.950 no
C273 . H2732 . 0.950 no
C274 . H2741 . 0.950 no
C274 . H2742 . 0.950 no
C274 . H2743 . 0.950 no
C275 . H2751 . 0.950 no
C275 . H2752 . 0.950 no
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C1 . N1 . C7 . 129.8(4) yes
C1 . N1 . H11 . 115.2 no
C7 . N1 . H11 . 115.0 no
C3 . N2 . C12 . 127.9(4) yes
C3 . N2 . H22 . 116.1 no
C12 . N2 . H22 . 116.0 no
N4 . N3 . C17 . 109.5(4) yes
N3 . N4 . N5 . 106.5(4) yes
N4 . N5 . C18 . 111.3(4) yes
N4 . N5 . C19 . 122.6(4) yes
C18 . N5 . C19 . 126.1(4) yes
N7 . N6 . C29 . 109.8(4) yes
N6 . N7 . N8 . 106.0(4) yes
N7 . N8 . C30 . 111.4(3) yes
N7 . N8 . C31 . 121.8(4) yes
C30 . N8 . C31 . 126.6(4) yes
C41 . N9 . C47 . 129.4(4) yes
C41 . N9 . H94 . 115.3 no
C47 . N9 . H94 . 115.3 no
C43 . N10 . C52 . 126.5(4) yes
C43 . N10 . H104 . 116.7 no
C52 . N10 . H104 . 116.8 no
N12 . N11 . C57 . 109.1(4) yes
N11 . N12 . N13 . 106.8(4) yes
N12 . N13 . C58 . 111.3(4) yes
N12 . N13 . C59 . 121.2(4) yes
C58 . N13 . C59 . 127.3(4) yes
N15 . N14 . C69 . 109.9(4) yes
N14 . N15 . N16 . 106.1(4) yes
N15 . N16 . C70 . 111.1(4) yes
N15 . N16 . C71 . 120.4(4) yes
C70 . N16 . C71 . 128.5(4) yes
C81 . N17 . C87 . 126.8(4) yes
C81 . N17 . H171 . 116.6 no
C87 . N17 . H171 . 116.6 no
C83 . N18 . C92 . 128.3(4) yes
C83 . N18 . H182 . 115.8 no
C92 . N18 . H182 . 115.9 no
N20 . N19 . C97 . 109.5(4) yes
N19 . N20 . N21 . 106.1(4) yes
N20 . N21 . C98 . 110.9(4) yes
N20 . N21 . C99 . 120.2(4) yes
C98 . N21 . C99 . 128.7(4) yes
N23 . N22 . C109 . 109.9(4) yes
N22 . N23 . N24 . 105.8(4) yes
N23 . N24 . C110 . 111.1(4) yes
N23 . N24 . C111 . 119.6(4) yes
C110 . N24 . C111 . 129.2(4) yes
C121 . N25 . C127 . 126.8(4) yes
C121 . N25 . H251 . 116.6 no
C127 . N25 . H251 . 116.6 no
C123 . N26 . C132 . 128.1(4) yes
C123 . N26 . H264 . 116.0 no
C132 . N26 . H264 . 115.9 no
N28 . N27 . C137 . 110.5(4) yes
N27 . N28 . N29 . 106.1(4) yes
N28 . N29 . C138 . 110.1(4) yes
N28 . N29 . C139 . 122.0(4) yes
C138 . N29 . C139 . 127.7(4) yes
N31 . N30 . C149 . 108.9(4) yes
N30 . N31 . N32 . 106.3(4) yes
N31 . N32 . C150 . 111.6(4) yes
N31 . N32 . C151 . 119.1(4) yes
C150 . N32 . C151 . 129.3(4) yes
C161 . N33 . C163 . 105.95(6) yes
C161 . N33 . C165 . 110.57(6) yes
C163 . N33 . C165 . 111.24(5) yes
C161 . N33 . C167 . 111.16(5) yes
C163 . N33 . C167 . 112.10(6) yes
C165 . N33 . C167 . 105.92(5) yes
C169 . N34 . C171 . 106.61(5) yes
C169 . N34 . C173 . 110.38(5) yes
C171 . N34 . C173 . 110.98(5) yes
C169 . N34 . C175 . 111.07(5) yes
C171 . N34 . C175 . 112.00(5) yes
C173 . N34 . C175 . 105.87(5) yes
C269 . N34 . C271 . 106.56(5) yes
C269 . N34 . C273 . 110.40(5) yes
C271 . N34 . C273 . 111.05(5) yes
C269 . N34 . C275 . 111.04(5) yes
C271 . N34 . C275 . 112.02(5) yes
C273 . N34 . C275 . 105.84(6) yes
N1 . C1 . C2 . 121.8(4) yes
N1 . C1 . C6 . 117.1(4) yes
C2 . C1 . C6 . 121.0(5) yes
C1 . C2 . C3 . 120.4(4) yes
C1 . C2 . H21 . 119.8 no
C3 . C2 . H21 . 119.9 no
N2 . C3 . C2 . 121.2(4) yes
N2 . C3 . C4 . 118.2(4) yes
C2 . C3 . C4 . 120.5(4) yes
C3 . C4 . C5 . 117.5(4) yes
C3 . C4 . C17 . 124.9(4) yes
C5 . C4 . C17 . 117.4(4) yes
C4 . C5 . C6 . 123.7(4) yes
C4 . C5 . H51 . 118.3 no
C6 . C5 . H51 . 118.0 no
C1 . C6 . C5 . 116.7(4) yes
C1 . C6 . C29 . 126.0(4) yes
C5 . C6 . C29 . 116.9(4) yes
N1 . C7 . O1 . 122.7(5) yes
N1 . C7 . C8 . 115.9(4) yes
O1 . C7 . C8 . 121.4(4) yes
C7 . C8 . C9 . 112.1(5) yes
C7 . C8 . C10 . 108.5(5) yes
C9 . C8 . C10 . 106.7(6) yes
C7 . C8 . C11 . 109.6(4) yes
C9 . C8 . C11 . 109.2(6) yes
C10 . C8 . C11 . 110.9(6) yes
C8 . C9 . H91 . 110.1 no
C8 . C9 . H92 . 108.2 no
H91 . C9 . H92 . 109.5 no
C8 . C9 . H93 . 110.1 no
H91 . C9 . H93 . 109.5 no
H92 . C9 . H93 . 109.5 no
C8 . C10 . H101 . 109.4 no
C8 . C10 . H102 . 106.1 no
H101 . C10 . H102 . 109.5 no
C8 . C10 . H103 . 112.8 no
H101 . C10 . H103 . 109.5 no
H102 . C10 . H103 . 109.5 no
C8 . C11 . H111 . 109.7 no
C8 . C11 . H112 . 107.6 no
H111 . C11 . H112 . 109.5 no
C8 . C11 . H113 . 111.1 no
H111 . C11 . H113 . 109.5 no
H112 . C11 . H113 . 109.5 no
N2 . C12 . O2 . 122.0(5) yes
N2 . C12 . C13 . 114.9(4) yes
O2 . C12 . C13 . 123.0(5) yes
C12 . C13 . C14 . 108.8(4) yes
C12 . C13 . C15 . 109.9(4) yes
C14 . C13 . C15 . 108.8(5) yes
C12 . C13 . C16 . 110.3(4) yes
C14 . C13 . C16 . 110.1(5) yes
C15 . C13 . C16 . 109.0(5) yes
C13 . C14 . H141 . 110.0 no
C13 . C14 . H142 . 108.8 no
H141 . C14 . H142 . 109.5 no
C13 . C14 . H143 . 109.5 no
H141 . C14 . H143 . 109.5 no
H142 . C14 . H143 . 109.5 no
C13 . C15 . H151 . 109.8 no
C13 . C15 . H152 . 109.5 no
H151 . C15 . H152 . 109.5 no
C13 . C15 . H153 . 109.1 no
H151 . C15 . H153 . 109.5 no
H152 . C15 . H153 . 109.5 no
C13 . C16 . H161 . 110.5 no
C13 . C16 . H162 . 109.0 no
H161 . C16 . H162 . 109.5 no
C13 . C16 . H163 . 108.8 no
H161 . C16 . H163 . 109.5 no
H162 . C16 . H163 . 109.5 no
C4 . C17 . N3 . 126.8(4) yes
C4 . C17 . C18 . 125.6(4) yes
N3 . C17 . C18 . 107.7(4) yes
C17 . C18 . N5 . 105.1(4) yes
C17 . C18 . H181 . 127.8 no
N5 . C18 . H181 . 127.1 no
N5 . C19 . C20 . 119.4(4) yes
N5 . C19 . C24 . 121.7(5) yes
C20 . C19 . C24 . 118.9(5) yes
C19 . C20 . C21 . 120.6(5) yes
C19 . C20 . H201 . 119.3 no
C21 . C20 . H201 . 120.1 no
C20 . C21 . C22 . 122.4(5) yes
C20 . C21 . H211 . 118.3 no
C22 . C21 . H211 . 119.2 no
C21 . C22 . C23 . 116.4(5) yes
C21 . C22 . C25 . 120.3(5) yes
C23 . C22 . C25 . 123.3(6) yes
C22 . C23 . C24 . 121.6(5) yes
C22 . C23 . H231 . 115.1 no
C24 . C23 . H231 . 123.3 no
C23 . C24 . C19 . 120.1(5) yes
C23 . C24 . H241 . 117.6 no
C19 . C24 . H241 . 122.4 no
C22 . C25 . C26 . 112.8(6) yes
C22 . C25 . C27 . 110.0(5) yes
C26 . C25 . C27 . 107.7(6) yes
C22 . C25 . C28 . 109.1(5) yes
C26 . C25 . C28 . 108.9(6) yes
C27 . C25 . C28 . 108.2(6) yes
C25 . C26 . H261 . 108.3 no
C25 . C26 . H262 . 111.9 no
H261 . C26 . H262 . 109.5 no
C25 . C26 . H263 . 108.2 no
H261 . C26 . H263 . 109.5 no
H262 . C26 . H263 . 109.5 no
C25 . C27 . H271 . 110.7 no
C25 . C27 . H272 . 107.4 no
H271 . C27 . H272 . 109.5 no
C25 . C27 . H273 . 110.3 no
H271 . C27 . H273 . 109.5 no
H272 . C27 . H273 . 109.5 no
C25 . C28 . H281 . 110.0 no
C25 . C28 . H282 . 109.6 no
H281 . C28 . H282 . 109.5 no
C25 . C28 . H283 . 108.8 no
H281 . C28 . H283 . 109.5 no
H282 . C28 . H283 . 109.5 no
C6 . C29 . N6 . 125.3(4) yes
C6 . C29 . C30 . 126.8(4) yes
N6 . C29 . C30 . 107.8(4) yes
C29 . C30 . N8 . 104.9(4) yes
C29 . C30 . H301 . 127.2 no
N8 . C30 . H301 . 127.9 no
N8 . C31 . C32 . 118.1(4) yes
N8 . C31 . C36 . 121.4(4) yes
C32 . C31 . C36 . 120.5(4) yes
C31 . C32 . C33 . 120.1(5) yes
C31 . C32 . H321 . 119.9 no
C33 . C32 . H321 . 120.0 no
C32 . C33 . C34 . 121.3(4) yes
C32 . C33 . H331 . 119.9 no
C34 . C33 . H331 . 118.8 no
C33 . C34 . C35 . 117.3(4) yes
C33 . C34 . C37 . 121.9(4) yes
C35 . C34 . C37 . 120.8(4) yes
C34 . C35 . C36 . 121.2(4) yes
C34 . C35 . H351 . 119.1 no
C36 . C35 . H351 . 119.6 no
C35 . C36 . C31 . 119.6(4) yes
C35 . C36 . H361 . 120.5 no
C31 . C36 . H361 . 120.0 no
C34 . C37 . C38 . 108.4(4) yes
C34 . C37 . C39 . 109.8(4) yes
C38 . C37 . C39 . 109.4(4) yes
C34 . C37 . C40 . 111.4(4) yes
C38 . C37 . C40 . 109.1(4) yes
C39 . C37 . C40 . 108.7(4) yes
C37 . C38 . H381 . 110.8 no
C37 . C38 . H382 . 108.8 no
H381 . C38 . H382 . 109.5 no
C37 . C38 . H383 . 108.8 no
H381 . C38 . H383 . 109.5 no
H382 . C38 . H383 . 109.5 no
C37 . C39 . H391 . 109.5 no
C37 . C39 . H392 . 109.9 no
H391 . C39 . H392 . 109.5 no
C37 . C39 . H393 . 109.0 no
H391 . C39 . H393 . 109.5 no
H392 . C39 . H393 . 109.5 no
C37 . C40 . H401 . 109.9 no
C37 . C40 . H402 . 108.7 no
H401 . C40 . H402 . 109.5 no
C37 . C40 . H403 . 109.8 no
H401 . C40 . H403 . 109.5 no
H402 . C40 . H403 . 109.5 no
N9 . C41 . C42 . 121.8(4) yes
N9 . C41 . C46 . 117.8(4) yes
C42 . C41 . C46 . 120.4(4) yes
C41 . C42 . C43 . 120.6(4) yes
C41 . C42 . H421 . 119.6 no
C43 . C42 . H421 . 119.8 no
N10 . C43 . C42 . 121.7(4) yes
N10 . C43 . C44 . 118.4(4) yes
C42 . C43 . C44 . 119.8(4) yes
C43 . C44 . C45 . 117.6(4) yes
C43 . C44 . C57 . 125.1(4) yes
C45 . C44 . C57 . 117.3(4) yes
C44 . C45 . C46 . 124.1(4) yes
C44 . C45 . H451 . 118.2 no
C46 . C45 . H451 . 117.7 no
C41 . C46 . C45 . 117.4(4) yes
C41 . C46 . C69 . 124.6(4) yes
C45 . C46 . C69 . 117.9(4) yes
N9 . C47 . O3 . 122.2(5) yes
N9 . C47 . C48 . 117.2(5) yes
O3 . C47 . C48 . 120.5(4) yes
C47 . C48 . C49 . 105.4(5) yes
C47 . C48 . C50 . 114.1(4) yes
C49 . C48 . C50 . 108.2(5) yes
C47 . C48 . C51 . 108.1(5) yes
C49 . C48 . C51 . 110.7(6) yes
C50 . C48 . C51 . 110.3(6) yes
C48 . C49 . H491 . 108.8 no
C48 . C49 . H492 . 110.1 no
H491 . C49 . H492 . 109.5 no
C48 . C49 . H493 . 109.4 no
H491 . C49 . H493 . 109.5 no
H492 . C49 . H493 . 109.5 no
C48 . C50 . H501 . 110.4 no
C48 . C50 . H502 . 108.8 no
H501 . C50 . H502 . 109.5 no
C48 . C50 . H503 . 109.1 no
H501 . C50 . H503 . 109.5 no
H502 . C50 . H503 . 109.5 no
C48 . C51 . H511 . 110.7 no
C48 . C51 . H512 . 108.4 no
H511 . C51 . H512 . 109.5 no
C48 . C51 . H513 . 109.3 no
H511 . C51 . H513 . 109.5 no
H512 . C51 . H513 . 109.5 no
N10 . C52 . O4 . 122.2(5) yes
N10 . C52 . C53 . 115.9(4) yes
O4 . C52 . C53 . 121.8(4) yes
C52 . C53 . C54 . 106.4(5) yes
C52 . C53 . C55 . 113.9(4) yes
C54 . C53 . C55 . 109.6(5) yes
C52 . C53 . C56 . 108.0(4) yes
C54 . C53 . C56 . 110.7(6) yes
C55 . C53 . C56 . 108.4(5) yes
C53 . C54 . H541 . 109.5 no
C53 . C54 . H542 . 109.0 no
H541 . C54 . H542 . 109.5 no
C53 . C54 . H543 . 109.9 no
H541 . C54 . H543 . 109.5 no
H542 . C54 . H543 . 109.5 no
C53 . C55 . H551 . 108.7 no
C53 . C55 . H552 . 111.5 no
H551 . C55 . H552 . 109.5 no
C53 . C55 . H553 . 108.2 no
H551 . C55 . H553 . 109.5 no
H552 . C55 . H553 . 109.5 no
C53 . C56 . H561 . 108.9 no
C53 . C56 . H562 . 112.1 no
H561 . C56 . H562 . 109.5 no
C53 . C56 . H563 . 107.4 no
H561 . C56 . H563 . 109.5 no
H562 . C56 . H563 . 109.5 no
C44 . C57 . N11 . 125.0(4) yes
C44 . C57 . C58 . 127.6(4) yes
N11 . C57 . C58 . 107.3(4) yes
C57 . C58 . N13 . 105.4(4) yes
C57 . C58 . H581 . 127.1 no
N13 . C58 . H581 . 127.4 no
N13 . C59 . C60 . 120.7(4) yes
N13 . C59 . C64 . 119.5(4) yes
C60 . C59 . C64 . 119.7(4) yes
C59 . C60 . C61 . 119.4(4) yes
C59 . C60 . H601 . 119.4 no
C61 . C60 . H601 . 121.1 no
C60 . C61 . C62 . 122.2(5) yes
C60 . C61 . H611 . 119.3 no
C62 . C61 . H611 . 118.5 no
C61 . C62 . C63 . 117.2(4) yes
C61 . C62 . C65 . 123.1(5) yes
C63 . C62 . C65 . 119.7(4) yes
C62 . C63 . C64 . 121.4(5) yes
C62 . C63 . H631 . 118.8 no
C64 . C63 . H631 . 119.8 no
C59 . C64 . C63 . 120.1(5) yes
C59 . C64 . H641 . 119.2 no
C63 . C64 . H641 . 120.7 no
C62 . C65 . C66 . 112.4(4) yes
C62 . C65 . C67 . 109.9(4) yes
C66 . C65 . C67 . 108.3(5) yes
C62 . C65 . C68 . 108.0(4) yes
C66 . C65 . C68 . 109.1(5) yes
C67 . C65 . C68 . 109.2(5) yes
C65 . C66 . H661 . 109.8 no
C65 . C66 . H662 . 109.2 no
H661 . C66 . H662 . 109.5 no
C65 . C66 . H663 . 109.4 no
H661 . C66 . H663 . 109.5 no
H662 . C66 . H663 . 109.5 no
C65 . C67 . H671 . 110.9 no
C65 . C67 . H672 . 108.6 no
H671 . C67 . H672 . 109.5 no
C65 . C67 . H673 . 108.8 no
H671 . C67 . H673 . 109.5 no
H672 . C67 . H673 . 109.5 no
C65 . C68 . H681 . 110.7 no
C65 . C68 . H682 . 109.6 no
H681 . C68 . H682 . 109.5 no
C65 . C68 . H683 . 108.0 no
H681 . C68 . H683 . 109.5 no
H682 . C68 . H683 . 109.5 no
C46 . C69 . N14 . 125.8(4) yes
C46 . C69 . C70 . 126.5(4) yes
N14 . C69 . C70 . 107.7(4) yes
C69 . C70 . N16 . 105.1(4) yes
C69 . C70 . H701 . 127.2 no
N16 . C70 . H701 . 127.7 no
N16 . C71 . C72 . 118.6(4) yes
N16 . C71 . C76 . 121.2(4) yes
C72 . C71 . C76 . 120.3(4) yes
C71 . C72 . C73 . 119.3(5) yes
C71 . C72 . H721 . 119.4 no
C73 . C72 . H721 . 121.3 no
C72 . C73 . C74 . 121.7(5) yes
C72 . C73 . H731 . 120.5 no
C74 . C73 . H731 . 117.8 no
C73 . C74 . C75 . 116.9(5) yes
C73 . C74 . C77 . 121.8(5) yes
C75 . C74 . C77 . 121.3(5) yes
C74 . C75 . C76 . 123.0(5) yes
C74 . C75 . H751 . 118.6 no
C76 . C75 . H751 . 118.4 no
C71 . C76 . C75 . 118.9(5) yes
C71 . C76 . H761 . 119.5 no
C75 . C76 . H761 . 121.6 no
C74 . C77 . C78 . 112.8(5) yes
C74 . C77 . C79 . 109.6(5) yes
C78 . C77 . C79 . 104.0(6) yes
C74 . C77 . C80 . 112.2(5) yes
C78 . C77 . C80 . 103.9(6) yes
C79 . C77 . C80 . 113.9(6) yes
C77 . C78 . H781 . 109.6 no
C77 . C78 . H782 . 109.4 no
H781 . C78 . H782 . 109.5 no
C77 . C78 . H783 . 109.5 no
H781 . C78 . H783 . 109.5 no
H782 . C78 . H783 . 109.5 no
C77 . C79 . H791 . 110.8 no
C77 . C79 . H792 . 109.6 no
H791 . C79 . H792 . 109.5 no
C77 . C79 . H793 . 108.0 no
H791 . C79 . H793 . 109.5 no
H792 . C79 . H793 . 109.5 no
C77 . C80 . H801 . 110.9 no
C77 . C80 . H802 . 110.0 no
H801 . C80 . H802 . 109.5 no
C77 . C80 . H803 . 107.5 no
H801 . C80 . H803 . 109.5 no
H802 . C80 . H803 . 109.5 no
N17 . C81 . C82 . 120.9(4) yes
N17 . C81 . C86 . 119.1(4) yes
C82 . C81 . C86 . 119.9(5) yes
C81 . C82 . C83 . 121.6(5) yes
C81 . C82 . H821 . 119.1 no
C83 . C82 . H821 . 119.3 no
N18 . C83 . C82 . 122.2(4) yes
N18 . C83 . C84 . 118.3(4) yes
C82 . C83 . C84 . 119.4(5) yes
C83 . C84 . C85 . 117.9(4) yes
C83 . C84 . C97 . 123.9(4) yes
C85 . C84 . C97 . 118.3(4) yes
C84 . C85 . C86 . 123.5(4) yes
C84 . C85 . H851 . 118.2 no
C86 . C85 . H851 . 118.3 no
C81 . C86 . C85 . 117.5(4) yes
C81 . C86 . C109 . 124.2(4) yes
C85 . C86 . C109 . 118.3(4) yes
N17 . C87 . O5 . 122.5(5) yes
N17 . C87 . C88 . 115.5(5) yes
O5 . C87 . C88 . 122.0(5) yes
C87 . C88 . C89 . 110.2(5) yes
C87 . C88 . C90 . 111.3(5) yes
C89 . C88 . C90 . 118.9(6) yes
C87 . C88 . C91 . 108.7(6) yes
C89 . C88 . C91 . 101.5(6) yes
C90 . C88 . C91 . 105.2(6) yes
C88 . C89 . H891 . 109.1 no
C88 . C89 . H892 . 109.2 no
H891 . C89 . H892 . 109.5 no
C88 . C89 . H893 . 110.2 no
H891 . C89 . H893 . 109.5 no
H892 . C89 . H893 . 109.5 no
C88 . C90 . H901 . 110.5 no
C88 . C90 . H902 . 108.8 no
H901 . C90 . H902 . 109.5 no
C88 . C90 . H903 . 109.1 no
H901 . C90 . H903 . 109.5 no
H902 . C90 . H903 . 109.5 no
C88 . C91 . H911 . 108.9 no
C88 . C91 . H912 . 109.2 no
H911 . C91 . H912 . 109.5 no
C88 . C91 . H913 . 110.3 no
H911 . C91 . H913 . 109.5 no
H912 . C91 . H913 . 109.5 no
N18 . C92 . O6 . 123.9(5) yes
N18 . C92 . C93 . 113.8(5) yes
O6 . C92 . C93 . 122.3(5) yes
C92 . C93 . C94 . 110.5(5) yes
C92 . C93 . C95 . 111.3(5) yes
C94 . C93 . C95 . 112.6(6) yes
C92 . C93 . C96 . 109.0(5) yes
C94 . C93 . C96 . 106.8(6) yes
C95 . C93 . C96 . 106.4(6) yes
C93 . C94 . H941 . 109.6 no
C93 . C94 . H942 . 110.8 no
H941 . C94 . H942 . 109.5 no
C93 . C94 . H943 . 108.0 no
H941 . C94 . H943 . 109.5 no
H942 . C94 . H943 . 109.5 no
C93 . C95 . H951 . 110.9 no
C93 . C95 . H952 . 108.6 no
H951 . C95 . H952 . 109.5 no
C93 . C95 . H953 . 108.9 no
H951 . C95 . H953 . 109.5 no
H952 . C95 . H953 . 109.5 no
C93 . C96 . H961 . 110.4 no
C93 . C96 . H962 . 107.5 no
H961 . C96 . H962 . 109.5 no
C93 . C96 . H963 . 110.5 no
H961 . C96 . H963 . 109.5 no
H962 . C96 . H963 . 109.5 no
C84 . C97 . N19 . 122.9(4) yes
C84 . C97 . C98 . 129.4(4) yes
N19 . C97 . C98 . 107.7(4) yes
N21 . C98 . C97 . 105.7(4) yes
N21 . C98 . H981 . 127.3 no
C97 . C98 . H981 . 126.9 no
N21 . C99 . C100 . 119.2(4) yes
N21 . C99 . C104 . 121.1(4) yes
C100 . C99 . C104 . 119.8(4) yes
C99 . C100 . C101 . 119.9(5) yes
C99 . C100 . H1001 . 119.8 no
C101 . C100 . H1001 . 120.3 no
C100 . C101 . C102 . 121.2(5) yes
C100 . C101 . H1011 . 120.8 no
C102 . C101 . H1011 . 118.0 no
C101 . C102 . C103 . 116.9(4) yes
C101 . C102 . C105 . 122.2(4) yes
C103 . C102 . C105 . 120.7(4) yes
C102 . C103 . C104 . 121.8(5) yes
C102 . C103 . H1031 . 118.8 no
C104 . C103 . H1031 . 119.4 no
C99 . C104 . C103 . 120.3(5) yes
C99 . C104 . H1041 . 119.4 no
C103 . C104 . H1041 . 120.3 no
C102 . C105 . C106 . 108.8(4) yes
C102 . C105 . C107 . 109.2(4) yes
C106 . C105 . C107 . 109.3(5) yes
C102 . C105 . C108 . 112.4(4) yes
C106 . C105 . C108 . 108.8(5) yes
C107 . C105 . C108 . 108.3(5) yes
C105 . C106 . H1061 . 109.4 no
C105 . C106 . H1062 . 108.8 no
H1061 . C106 . H1062 . 109.5 no
C105 . C106 . H1063 . 110.2 no
H1061 . C106 . H1063 . 109.5 no
H1062 . C106 . H1063 . 109.5 no
C105 . C107 . H1071 . 110.6 no
C105 . C107 . H1072 . 108.6 no
H1071 . C107 . H1072 . 109.5 no
C105 . C107 . H1073 . 109.2 no
H1071 . C107 . H1073 . 109.5 no
H1072 . C107 . H1073 . 109.5 no
C105 . C108 . H1081 . 110.3 no
C105 . C108 . H1082 . 108.1 no
H1081 . C108 . H1082 . 109.5 no
C105 . C108 . H1083 . 110.0 no
H1081 . C108 . H1083 . 109.5 no
H1082 . C108 . H1083 . 109.5 no
C86 . C109 . N22 . 123.1(4) yes
C86 . C109 . C110 . 128.3(4) yes
N22 . C109 . C110 . 108.5(4) yes
C109 . C110 . N24 . 104.6(4) yes
C109 . C110 . H1101 . 128.1 no
N24 . C110 . H1101 . 127.3 no
N24 . C111 . C112 . 119.2(4) yes
N24 . C111 . C116 . 121.0(4) yes
C112 . C111 . C116 . 119.8(4) yes
C111 . C112 . C113 . 118.9(5) yes
C111 . C112 . H1121 . 120.2 no
C113 . C112 . H1121 . 120.9 no
C112 . C113 . C114 . 122.5(5) yes
C112 . C113 . H1131 . 119.1 no
C114 . C113 . H1131 . 118.5 no
C113 . C114 . C115 . 117.0(4) yes
C113 . C114 . C117 . 119.8(5) yes
C115 . C114 . C117 . 123.2(4) yes
C114 . C115 . C116 . 121.9(5) yes
C114 . C115 . H1151 . 118.5 no
C116 . C115 . H1151 . 119.6 no
C111 . C116 . C115 . 119.9(5) yes
C111 . C116 . H1161 . 119.9 no
C115 . C116 . H1161 . 120.2 no
C114 . C117 . C118 . 109.7(4) yes
C114 . C117 . C119 . 113.2(5) yes
C118 . C117 . C119 . 108.6(5) yes
C114 . C117 . C120 . 108.9(4) yes
C118 . C117 . C120 . 107.5(5) yes
C119 . C117 . C120 . 108.7(5) yes
C117 . C118 . H1181 . 109.1 no
C117 . C118 . H1182 . 110.1 no
H1181 . C118 . H1182 . 109.5 no
C117 . C118 . H1183 . 109.2 no
H1181 . C118 . H1183 . 109.5 no
H1182 . C118 . H1183 . 109.5 no
C117 . C119 . H1191 . 110.0 no
C117 . C119 . H1192 . 107.5 no
H1191 . C119 . H1192 . 109.5 no
C117 . C119 . H1193 . 110.9 no
H1191 . C119 . H1193 . 109.5 no
H1192 . C119 . H1193 . 109.5 no
C117 . C120 . H1201 . 110.1 no
C117 . C120 . H1202 . 109.1 no
H1201 . C120 . H1202 . 109.5 no
C117 . C120 . H1203 . 109.2 no
H1201 . C120 . H1203 . 109.5 no
H1202 . C120 . H1203 . 109.5 no
N25 . C121 . C122 . 121.2(4) yes
N25 . C121 . C126 . 118.5(4) yes
C122 . C121 . C126 . 120.3(4) yes
C121 . C122 . C123 . 121.0(4) yes
C121 . C122 . H1221 . 119.1 no
C123 . C122 . H1221 . 119.9 no
C122 . C123 . N26 . 122.1(4) yes
C122 . C123 . C124 . 119.8(4) yes
N26 . C123 . C124 . 118.2(4) yes
C123 . C124 . C125 . 117.7(4) yes
C123 . C124 . C137 . 124.4(4) yes
C125 . C124 . C137 . 117.9(4) yes
C124 . C125 . C126 . 123.4(4) yes
C124 . C125 . H1251 . 118.0 no
C126 . C125 . H1251 . 118.6 no
C121 . C126 . C125 . 117.7(4) yes
C121 . C126 . C149 . 123.1(4) yes
C125 . C126 . C149 . 119.1(4) yes
N25 . C127 . O7 . 123.0(5) yes
N25 . C127 . C128 . 114.6(5) yes
O7 . C127 . C128 . 122.4(5) yes
C127 . C128 . C129 . 109.5(4) yes
C127 . C128 . C130 . 108.9(5) yes
C129 . C128 . C130 . 109.3(4) yes
C127 . C128 . C131 . 110.1(4) yes
C129 . C128 . C131 . 109.9(5) yes
C130 . C128 . C131 . 109.1(5) yes
C128 . C129 . H1291 . 109.5 no
C128 . C129 . H1292 . 110.0 no
H1291 . C129 . H1292 . 109.5 no
C128 . C129 . H1293 . 108.9 no
H1291 . C129 . H1293 . 109.5 no
H1292 . C129 . H1293 . 109.5 no
C128 . C130 . H1301 . 110.5 no
C128 . C130 . H1302 . 110.2 no
H1301 . C130 . H1302 . 109.5 no
C128 . C130 . H1303 . 107.6 no
H1301 . C130 . H1303 . 109.5 no
H1302 . C130 . H1303 . 109.5 no
C128 . C131 . H1311 . 110.5 no
C128 . C131 . H1312 . 110.0 no
H1311 . C131 . H1312 . 109.5 no
C128 . C131 . H1313 . 108.0 no
H1311 . C131 . H1313 . 109.5 no
H1312 . C131 . H1313 . 109.5 no
N26 . C132 . O8 . 124.4(5) yes
N26 . C132 . C133 . 114.3(5) yes
O8 . C132 . C133 . 121.4(5) yes
C132 . C133 . C134 . 109.8(5) yes
C132 . C133 . C135 . 112.7(6) yes
C134 . C133 . C135 . 108.3(7) yes
C132 . C133 . C136 . 109.7(6) yes
C134 . C133 . C136 . 110.5(7) yes
C135 . C133 . C136 . 105.7(7) yes
C133 . C134 . H1341 . 109.9 no
C133 . C134 . H1342 . 108.2 no
H1341 . C134 . H1342 . 109.5 no
C133 . C134 . H1343 . 110.3 no
H1341 . C134 . H1343 . 109.5 no
H1342 . C134 . H1343 . 109.5 no
C133 . C135 . H1351 . 111.4 no
C133 . C135 . H1352 . 108.7 no
H1351 . C135 . H1352 . 109.5 no
C133 . C135 . H1353 . 108.3 no
H1351 . C135 . H1353 . 109.5 no
H1352 . C135 . H1353 . 109.5 no
C133 . C136 . H1361 . 106.9 no
C133 . C136 . H1362 . 112.9 no
H1361 . C136 . H1362 . 109.5 no
C133 . C136 . H1363 . 108.6 no
H1361 . C136 . H1363 . 109.5 no
H1362 . C136 . H1363 . 109.5 no
C124 . C137 . N27 . 125.0(4) yes
C124 . C137 . C138 . 127.5(5) yes
N27 . C137 . C138 . 107.4(4) yes
C137 . C138 . N29 . 106.0(4) yes
C137 . C138 . H1381 . 127.0 no
N29 . C138 . H1381 . 127.1 no
N29 . C139 . C140 . 123.0(4) yes
N29 . C139 . C144 . 116.7(4) yes
C140 . C139 . C144 . 120.3(5) yes
C139 . C140 . C141 . 119.1(5) yes
C139 . C140 . H1401 . 119.6 no
C141 . C140 . H1401 . 121.3 no
C140 . C141 . C142 . 122.2(5) yes
C140 . C141 . H1411 . 118.7 no
C142 . C141 . H1411 . 119.1 no
C141 . C142 . C143 . 116.7(5) yes
C141 . C142 . C145 . 125.3(4) yes
C143 . C142 . C145 . 118.0(5) yes
C142 . C143 . C144 . 122.3(5) yes
C142 . C143 . H1431 . 119.1 no
C144 . C143 . H1431 . 118.6 no
C143 . C144 . C139 . 119.4(5) yes
C143 . C144 . H1441 . 120.7 no
C139 . C144 . H1441 . 119.8 no
C142 . C145 . C146 . 112.0(4) yes
C142 . C145 . C147 . 108.7(4) yes
C146 . C145 . C147 . 108.4(4) yes
C142 . C145 . C148 . 109.2(4) yes
C146 . C145 . C148 . 108.5(4) yes
C147 . C145 . C148 . 109.9(4) yes
C145 . C146 . H1461 . 108.9 no
C145 . C146 . H1462 . 109.7 no
H1461 . C146 . H1462 . 109.5 no
C145 . C146 . H1463 . 109.9 no
H1461 . C146 . H1463 . 109.5 no
H1462 . C146 . H1463 . 109.5 no
C145 . C147 . H1471 . 109.8 no
C145 . C147 . H1472 . 108.1 no
H1471 . C147 . H1472 . 109.5 no
C145 . C147 . H1473 . 110.5 no
H1471 . C147 . H1473 . 109.5 no
H1472 . C147 . H1473 . 109.5 no
C145 . C148 . H1481 . 109.9 no
C145 . C148 . H1482 . 108.5 no
H1481 . C148 . H1482 . 109.5 no
C145 . C148 . H1483 . 110.0 no
H1481 . C148 . H1483 . 109.5 no
H1482 . C148 . H1483 . 109.5 no
C126 . C149 . N30 . 123.4(4) yes
C126 . C149 . C150 . 128.3(5) yes
N30 . C149 . C150 . 108.3(4) yes
C149 . C150 . N32 . 104.9(4) yes
C149 . C150 . H1501 . 127.7 no
N32 . C150 . H1501 . 127.4 no
N32 . C151 . C152 . 119.2(4) yes
N32 . C151 . C156 . 119.2(4) yes
C152 . C151 . C156 . 121.5(4) yes
C151 . C152 . C153 . 119.3(5) yes
C151 . C152 . H1521 . 120.2 no
C153 . C152 . H1521 . 120.5 no
C152 . C153 . C154 . 121.2(4) yes
C152 . C153 . H1531 . 119.7 no
C154 . C153 . H1531 . 119.1 no
C153 . C154 . C155 . 117.6(4) yes
C153 . C154 . C157 . 123.3(4) yes
C155 . C154 . C157 . 119.1(4) yes
C154 . C155 . C156 . 121.7(5) yes
C154 . C155 . H1551 . 118.8 no
C156 . C155 . H1551 . 119.6 no
C155 . C156 . C151 . 118.7(5) yes
C155 . C156 . H1561 . 120.6 no
C151 . C156 . H1561 . 120.7 no
C154 . C157 . C158 . 109.5(4) yes
C154 . C157 . C159 . 111.8(4) yes
C158 . C157 . C159 . 109.1(5) yes
C154 . C157 . C160 . 109.0(4) yes
C158 . C157 . C160 . 108.7(5) yes
C159 . C157 . C160 . 108.7(4) yes
C157 . C158 . H1581 . 110.0 no
C157 . C158 . H1582 . 109.3 no
H1581 . C158 . H1582 . 109.5 no
C157 . C158 . H1583 . 109.1 no
H1581 . C158 . H1583 . 109.5 no
H1582 . C158 . H1583 . 109.5 no
C157 . C159 . H1591 . 109.9 no
C157 . C159 . H1592 . 108.3 no
H1591 . C159 . H1592 . 109.5 no
C157 . C159 . H1593 . 110.2 no
H1591 . C159 . H1593 . 109.5 no
H1592 . C159 . H1593 . 109.5 no
C157 . C160 . H1601 . 109.7 no
C157 . C160 . H1602 . 110.3 no
H1601 . C160 . H1602 . 109.5 no
C157 . C160 . H1603 . 108.3 no
H1601 . C160 . H1603 . 109.5 no
H1602 . C160 . H1603 . 109.5 no
N33 . C161 . C162 . 110.98(6) yes
N33 . C161 . H1611 . 108.8 no
C162 . C161 . H1611 . 108.8 no
N33 . C161 . H1612 . 108.9 no
C162 . C161 . H1612 . 109.8 no
H1611 . C161 . H1612 . 109.5 no
C161 . C162 . H1621 . 109.1 no
C161 . C162 . H1622 . 110.2 no
H1621 . C162 . H1622 . 109.5 no
C161 . C162 . H1623 . 109.1 no
H1621 . C162 . H1623 . 109.5 no
H1622 . C162 . H1623 . 109.5 no
N33 . C163 . C164 . 110.94(6) yes
N33 . C163 . H1631 . 108.7 no
C164 . C163 . H1631 . 108.2 no
N33 . C163 . H1632 . 109.9 no
C164 . C163 . H1632 . 109.5 no
H1631 . C163 . H1632 . 109.5 no
C163 . C164 . H1641 . 110.2 no
C163 . C164 . H1642 . 109.8 no
H1641 . C164 . H1642 . 109.5 no
C163 . C164 . H1643 . 108.5 no
H1641 . C164 . H1643 . 109.5 no
H1642 . C164 . H1643 . 109.5 no
N33 . C165 . C166 . 111.08(6) yes
N33 . C165 . H1651 . 109.7 no
C166 . C165 . H1651 . 110.9 no
N33 . C165 . H1652 . 108.3 no
C166 . C165 . H1652 . 107.3 no
H1651 . C165 . H1652 . 109.5 no
C165 . C166 . H1661 . 109.5 no
C165 . C166 . H1662 . 107.6 no
H1661 . C166 . H1662 . 109.5 no
C165 . C166 . H1663 . 111.3 no
H1661 . C166 . H1663 . 109.5 no
H1662 . C166 . H1663 . 109.5 no
N33 . C167 . C168 . 110.97(6) yes
N33 . C167 . H1671 . 109.0 no
C168 . C167 . H1671 . 107.4 no
N33 . C167 . H1672 . 109.4 no
C168 . C167 . H1672 . 110.5 no
H1671 . C167 . H1672 . 109.5 no
C167 . C168 . H1681 . 110.0 no
C167 . C168 . H1682 . 110.8 no
H1681 . C168 . H1682 . 109.5 no
C167 . C168 . H1683 . 107.6 no
H1681 . C168 . H1683 . 109.5 no
H1682 . C168 . H1683 . 109.5 no
N34 . C169 . C170 . 110.59(6) yes
N34 . C169 . H1691 . 110.1 no
C170 . C169 . H1691 . 110.3 no
N34 . C169 . H1692 . 107.9 no
C170 . C169 . H1692 . 108.4 no
H1691 . C169 . H1692 . 109.5 no
C169 . C170 . H1704 . 109.1 no
C169 . C170 . H1705 . 108.7 no
H1704 . C170 . H1705 . 109.5 no
C169 . C170 . H1706 . 110.6 no
H1704 . C170 . H1706 . 109.5 no
H1705 . C170 . H1706 . 109.5 no
C269 . C170 . H1701 . 108.4 no
C269 . C170 . H1702 . 109.4 no
H1701 . C170 . H1702 . 109.5 no
C269 . C170 . H1703 . 110.5 no
H1701 . C170 . H1703 . 109.5 no
H1702 . C170 . H1703 . 109.5 no
N34 . C171 . C172 . 110.56(6) yes
N34 . C171 . H1711 . 109.2 no
C172 . C171 . H1711 . 110.2 no
N34 . C171 . H1712 . 109.0 no
C172 . C171 . H1712 . 108.4 no
H1711 . C171 . H1712 . 109.5 no
C171 . C172 . H1724 . 109.4 no
C171 . C172 . H1725 . 108.6 no
H1724 . C172 . H1725 . 109.5 no
C171 . C172 . H1726 . 110.3 no
H1724 . C172 . H1726 . 109.5 no
H1725 . C172 . H1726 . 109.5 no
C271 . C172 . H1721 . 110.1 no
C271 . C172 . H1722 . 107.2 no
H1721 . C172 . H1722 . 109.5 no
C271 . C172 . H1723 . 111.0 no
H1721 . C172 . H1723 . 109.5 no
H1722 . C172 . H1723 . 109.5 no
N34 . C173 . C174 . 110.91(6) yes
N34 . C173 . H1731 . 109.3 no
C174 . C173 . H1731 . 105.2 no
N34 . C173 . H1732 . 109.3 no
C174 . C173 . H1732 . 112.5 no
H1731 . C173 . H1732 . 109.5 no
C173 . C174 . H1741 . 109.9 no
C173 . C174 . H1742 . 112.9 no
H1741 . C174 . H1742 . 109.5 no
C173 . C174 . H1743 . 105.6 no
H1741 . C174 . H1743 . 109.5 no
H1742 . C174 . H1743 . 109.5 no
N34 . C175 . C176 . 110.91(6) yes
N34 . C175 . H1751 . 109.7 no
C176 . C175 . H1751 . 110.5 no
N34 . C175 . H1752 . 108.2 no
C176 . C175 . H1752 . 108.0 no
H1751 . C175 . H1752 . 109.5 no
C175 . C176 . H1764 . 109.4 no
C175 . C176 . H1765 . 108.2 no
H1764 . C176 . H1765 . 109.5 no
C175 . C176 . H1766 . 110.7 no
H1764 . C176 . H1766 . 109.5 no
H1765 . C176 . H1766 . 109.5 no
C275 . C176 . H1761 . 108.8 no
C275 . C176 . H1762 . 109.6 no
H1761 . C176 . H1762 . 109.5 no
C275 . C176 . H1763 . 110.0 no
H1761 . C176 . H1763 . 109.5 no
H1762 . C176 . H1763 . 109.5 no
C170 . C269 . N34 . 110.61(6) yes
C170 . C269 . H2691 . 109.2 no
N34 . C269 . H2691 . 109.2 no
C170 . C269 . H2692 . 109.2 no
N34 . C269 . H2692 . 109.1 no
H2691 . C269 . H2692 . 109.5 no
C172 . C271 . N34 . 110.58(6) yes
C172 . C271 . H2711 . 110.8 no
N34 . C271 . H2711 . 110.6 no
C172 . C271 . H2712 . 107.1 no
N34 . C271 . H2712 . 108.1 no
H2711 . C271 . H2712 . 109.5 no
N34 . C273 . C274 . 110.90(6) yes
N34 . C273 . H2731 . 110.2 no
C274 . C273 . H2731 . 107.2 no
N34 . C273 . H2732 . 109.0 no
C274 . C273 . H2732 . 110.1 no
H2731 . C273 . H2732 . 109.5 no
C273 . C274 . H2741 . 110.4 no
C273 . C274 . H2742 . 110.4 no
H2741 . C274 . H2742 . 109.5 no
C273 . C274 . H2743 . 107.5 no
H2741 . C274 . H2743 . 109.5 no
H2742 . C274 . H2743 . 109.5 no
C176 . C275 . N34 . 110.93(6) yes
C176 . C275 . H2751 . 109.8 no
N34 . C275 . H2751 . 108.3 no
C176 . C275 . H2752 . 109.4 no
N34 . C275 . H2752 . 109.0 no
H2751 . C275 . H2752 . 109.5 no


loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C7 N1 C1 C2 -0.8(7) . . . . no
C7 N1 C1 C6 177.8(4) . . . . no
C1 N1 C7 O1 -1.6(8) . . . . no
C1 N1 C7 C8 179.9(5) . . . . no
C12 N2 C3 C2 -29.9(7) . . . . no
C12 N2 C3 C4 153.5(4) . . . . no
C3 N2 C12 O2 0.7(7) . . . . no
C3 N2 C12 C13 179.1(4) . . . . no
C17 N3 N4 N5 -0.4(5) . . . . no
N4 N3 C17 C4 178.0(4) . . . . no
N4 N3 C17 C18 -0.4(5) . . . . no
N3 N4 N5 C18 1.1(5) . . . . no
N3 N4 N5 C19 -179.4(4) . . . . no
N4 N5 C18 C17 -1.4(5) . . . . no
C19 N5 C18 C17 179.2(4) . . . . no
N4 N5 C19 C20 165.7(4) . . . . no
N4 N5 C19 C24 -14.6(7) . . . . no
C18 N5 C19 C20 -14.9(7) . . . . no
C18 N5 C19 C24 164.7(4) . . . . no
C29 N6 N7 N8 0.2(5) . . . . no
N7 N6 C29 C6 177.0(4) . . . . no
N7 N6 C29 C30 -0.2(5) . . . . no
N6 N7 N8 C30 0.0(5) . . . . no
N6 N7 N8 C31 -175.4(4) . . . . no
N7 N8 C30 C29 -0.1(5) . . . . no
C31 N8 C30 C29 174.9(4) . . . . no
N7 N8 C31 C32 151.0(4) . . . . no
N7 N8 C31 C36 -29.8(6) . . . . no
C30 N8 C31 C32 -23.6(6) . . . . no
C30 N8 C31 C36 155.6(4) . . . . no
C47 N9 C41 C46 -172.8(4) . . . . no
C41 N9 C47 O3 -3.7(7) . . . . no
C47 N9 C41 C42 6.6(7) . . . . no
C41 N9 C47 C48 175.9(5) . . . . no
C43 N10 C52 O4 -5.7(7) . . . . no
C43 N10 C52 C53 171.5(4) . . . . no
C52 N10 C43 C42 -29.2(7) . . . . no
C52 N10 C43 C44 154.2(4) . . . . no
N12 N11 C57 C58 0.5(5) . . . . no
C57 N11 N12 N13 -1.0(5) . . . . no
N12 N11 C57 C44 177.0(4) . . . . no
N11 N12 N13 C58 1.2(5) . . . . no
N11 N12 N13 C59 177.3(4) . . . . no
C59 N13 C58 C57 -176.7(4) . . . . no
N12 N13 C58 C57 -0.8(5) . . . . no
N12 N13 C59 C64 167.2(4) . . . . no
C58 N13 C59 C60 157.8(4) . . . . no
N12 N13 C59 C60 -17.7(6) . . . . no
C58 N13 C59 C64 -17.4(7) . . . . no
N15 N14 C69 C70 -1.1(5) . . . . no
N15 N14 C69 C46 177.4(4) . . . . no
C69 N14 N15 N16 1.2(5) . . . . no
N14 N15 N16 C71 -177.9(4) . . . . no
N14 N15 N16 C70 -0.8(5) . . . . no
N15 N16 C70 C69 0.1(5) . . . . no
C71 N16 C70 C69 176.9(4) . . . . no
N15 N16 C71 C72 161.6(4) . . . . no
N15 N16 C71 C76 -18.5(6) . . . . no
C70 N16 C71 C72 -15.0(7) . . . . no
C70 N16 C71 C76 165.0(5) . . . . no
C87 N17 C81 C86 146.8(5) . . . . no
C81 N17 C87 O5 -1.2(9) . . . . no
C87 N17 C81 C82 -35.6(8) . . . . no
C81 N17 C87 C88 -179.0(5) . . . . no
C83 N18 C92 O6 5.5(10) . . . . no
C92 N18 C83 C84 165.0(5) . . . . no
C92 N18 C83 C82 -16.3(9) . . . . no
C83 N18 C92 C93 -176.9(5) . . . . no
C97 N19 N20 N21 -0.9(5) . . . . no
N20 N19 C97 C84 -179.2(4) . . . . no
N20 N19 C97 C98 1.1(5) . . . . no
N19 N20 N21 C98 0.4(5) . . . . no
N19 N20 N21 C99 176.4(4) . . . . no
N20 N21 C99 C104 32.6(7) . . . . no
N20 N21 C98 C97 0.3(5) . . . . no
C98 N21 C99 C104 -152.3(5) . . . . no
C99 N21 C98 C97 -175.3(4) . . . . no
C98 N21 C99 C100 27.6(7) . . . . no
N20 N21 C99 C100 -147.5(5) . . . . no
N23 N22 C109 C110 0.8(5) . . . . no
N23 N22 C109 C86 179.5(4) . . . . no
C109 N22 N23 N24 -0.8(5) . . . . no
N22 N23 N24 C111 178.4(4) . . . . no
N22 N23 N24 C110 0.5(5) . . . . no
N23 N24 C110 C109 0.0(5) . . . . no
C110 N24 C111 C116 -36.8(7) . . . . no
N23 N24 C111 C116 145.8(5) . . . . no
C111 N24 C110 C109 -177.6(4) . . . . no
N23 N24 C111 C112 -34.2(6) . . . . no
C110 N24 C111 C112 143.2(5) . . . . no
C121 N25 C127 O7 4.5(9) . . . . no
C127 N25 C121 C122 -35.6(8) . . . . no
C127 N25 C121 C126 146.3(5) . . . . no
C121 N25 C127 C128 -172.7(5) . . . . no
C132 N26 C123 C122 -14.5(9) . . . . no
C132 N26 C123 C124 166.2(5) . . . . no
C123 N26 C132 C133 -170.7(5) . . . . no
C123 N26 C132 O8 9.1(10) . . . . no
N28 N27 C137 C124 178.6(4) . . . . no
N28 N27 C137 C138 0.4(5) . . . . no
C137 N27 N28 N29 -0.3(5) . . . . no
N27 N28 N29 C138 0.1(5) . . . . no
N27 N28 N29 C139 175.0(4) . . . . no
N28 N29 C138 C137 0.1(5) . . . . no
C139 N29 C138 C137 -174.4(5) . . . . no
N28 N29 C139 C140 38.8(8) . . . . no
C138 N29 C139 C144 31.6(9) . . . . no
C138 N29 C139 C140 -147.3(6) . . . . no
N28 N29 C139 C144 -142.3(6) . . . . no
C149 N30 N31 N32 -0.5(5) . . . . no
N31 N30 C149 C126 179.6(4) . . . . no
N31 N30 C149 C150 0.2(5) . . . . no
N30 N31 N32 C151 179.9(4) . . . . no
N30 N31 N32 C150 0.6(5) . . . . no
N31 N32 C151 C152 151.9(4) . . . . no
N31 N32 C151 C156 -29.3(6) . . . . no
C150 N32 C151 C152 -28.9(7) . . . . no
C150 N32 C151 C156 149.9(5) . . . . no
N31 N32 C150 C149 -0.5(5) . . . . no
C151 N32 C150 C149 -179.7(4) . . . . no
C273 N34 C269 C170 -56.0(5) . . . . no
C273 N34 C271 C172 55.7(5) . . . . no
C273 N34 C275 C176 -179.6(4) . . . . no
C271 N34 C269 C170 -176.6(4) . . . . no
C271 N34 C273 C274 64.9(7) . . . . no
C275 N34 C271 C172 -62.4(5) . . . . no
C269 N34 C273 C274 -53.0(7) . . . . no
C271 N34 C275 C176 -58.5(5) . . . . no
C275 N34 C273 C274 -173.3(6) . . . . no
C269 N34 C275 C176 60.6(5) . . . . no
C275 N34 C269 C170 61.1(5) . . . . no
C269 N34 C271 C172 175.9(5) . . . . no
N1 C1 C2 C3 -178.9(4) . . . . no
C2 C1 C6 C29 -171.4(4) . . . . no
C2 C1 C6 C5 0.7(6) . . . . no
N1 C1 C6 C29 10.0(7) . . . . no
C6 C1 C2 C3 2.6(7) . . . . no
N1 C1 C6 C5 -177.9(4) . . . . no
C1 C2 C3 N2 178.9(4) . . . . no
C1 C2 C3 C4 -4.6(7) . . . . no
N2 C3 C4 C5 179.7(4) . . . . no
N2 C3 C4 C17 -5.2(7) . . . . no
C2 C3 C4 C5 3.1(6) . . . . no
C2 C3 C4 C17 178.2(4) . . . . no
C3 C4 C5 C6 0.3(7) . . . . no
C3 C4 C17 C18 -162.0(4) . . . . no
C5 C4 C17 N3 -165.0(4) . . . . no
C17 C4 C5 C6 -175.2(4) . . . . no
C3 C4 C17 N3 19.9(7) . . . . no
C5 C4 C17 C18 13.1(7) . . . . no
C4 C5 C6 C1 -2.2(7) . . . . no
C4 C5 C6 C29 170.7(4) . . . . no
C1 C6 C29 N6 -12.7(7) . . . . no
C5 C6 C29 N6 175.2(4) . . . . no
C1 C6 C29 C30 164.1(5) . . . . no
C5 C6 C29 C30 -8.1(7) . . . . no
N1 C7 C8 C9 -48.7(7) . . . . no
O1 C7 C8 C10 -109.8(6) . . . . no
O1 C7 C8 C9 132.8(5) . . . . no
O1 C7 C8 C11 11.4(7) . . . . no
N1 C7 C8 C10 68.8(6) . . . . no
N1 C7 C8 C11 -170.0(5) . . . . no
O2 C12 C13 C16 119.9(5) . . . . no
O2 C12 C13 C14 -1.1(6) . . . . no
N2 C12 C13 C14 -179.5(4) . . . . no
N2 C12 C13 C16 -58.5(5) . . . . no
N2 C12 C13 C15 61.6(5) . . . . no
O2 C12 C13 C15 -120.0(5) . . . . no
C4 C17 C18 N5 -177.4(4) . . . . no
N3 C17 C18 N5 1.1(5) . . . . no
N5 C19 C24 C23 -177.9(5) . . . . no
C20 C19 C24 C23 1.8(7) . . . . no
N5 C19 C20 C21 176.8(4) . . . . no
C24 C19 C20 C21 -2.9(7) . . . . no
C19 C20 C21 C22 1.6(7) . . . . no
C20 C21 C22 C25 179.6(5) . . . . no
C20 C21 C22 C23 0.7(8) . . . . no
C23 C22 C25 C28 -119.2(7) . . . . no
C23 C22 C25 C27 122.4(7) . . . . no
C25 C22 C23 C24 179.3(6) . . . . no
C21 C22 C25 C26 -176.8(6) . . . . no
C23 C22 C25 C26 2.0(9) . . . . no
C21 C22 C23 C24 -1.8(9) . . . . no
C21 C22 C25 C28 62.1(8) . . . . no
C21 C22 C25 C27 -56.4(8) . . . . no
C22 C23 C24 C19 0.6(9) . . . . no
N6 C29 C30 N8 0.2(5) . . . . no
C6 C29 C30 N8 -177.0(4) . . . . no
N8 C31 C32 C33 178.3(4) . . . . no
N8 C31 C36 C35 -178.7(4) . . . . no
C32 C31 C36 C35 0.5(7) . . . . no
C36 C31 C32 C33 -1.0(7) . . . . no
C31 C32 C33 C34 1.0(7) . . . . no
C167 N33 C165 C166 -174.3(4) . . . . no
C163 N33 C161 C162 -176.1(4) . . . . no
C163 N33 C165 C166 -52.2(4) . . . . no
C32 C33 C34 C35 -0.6(6) . . . . no
C32 C33 C34 C37 -179.2(4) . . . . no
C165 N33 C161 C162 63.3(4) . . . . no
C167 N33 C161 C162 -54.0(4) . . . . no
C161 N33 C163 C164 -179.5(4) . . . . no
C161 N33 C165 C166 65.2(4) . . . . no
C165 N33 C163 C164 -59.3(5) . . . . no
C167 N33 C163 C164 59.1(5) . . . . no
C165 N33 C167 C168 -179.2(4) . . . . no
C161 N33 C167 C168 -59.1(4) . . . . no
C163 N33 C167 C168 59.3(4) . . . . no
C35 C34 C37 C40 174.9(4) . . . . no
C33 C34 C37 C39 -127.0(5) . . . . no
C35 C34 C37 C39 54.5(6) . . . . no
C33 C34 C35 C36 0.2(6) . . . . no
C37 C34 C35 C36 178.7(4) . . . . no
C33 C34 C37 C38 113.5(5) . . . . no
C33 C34 C37 C40 -6.6(6) . . . . no
C35 C34 C37 C38 -65.0(6) . . . . no
C34 C35 C36 C31 -0.1(7) . . . . no
C46 C41 C42 C43 -1.3(7) . . . . no
N9 C41 C42 C43 179.3(4) . . . . no
N9 C41 C46 C69 4.6(7) . . . . no
C42 C41 C46 C45 2.0(6) . . . . no
N9 C41 C46 C45 -178.5(4) . . . . no
C42 C41 C46 C69 -174.8(4) . . . . no
C41 C42 C43 N10 -176.6(4) . . . . no
C41 C42 C43 C44 0.1(7) . . . . no
C42 C43 C44 C57 -177.8(4) . . . . no
N10 C43 C44 C57 -1.0(7) . . . . no
N10 C43 C44 C45 177.0(4) . . . . no
C42 C43 C44 C45 0.3(6) . . . . no
C57 C44 C45 C46 178.8(4) . . . . no
C43 C44 C57 C58 -166.6(4) . . . . no
C45 C44 C57 C58 15.4(7) . . . . no
C43 C44 C57 N11 17.6(7) . . . . no
C43 C44 C45 C46 0.6(7) . . . . no
C45 C44 C57 N11 -160.4(4) . . . . no
C44 C45 C46 C41 -1.8(7) . . . . no
C44 C45 C46 C69 175.3(4) . . . . no
C45 C46 C69 N14 167.6(4) . . . . no
C41 C46 C69 N14 -15.6(7) . . . . no
C41 C46 C69 C70 162.7(4) . . . . no
C45 C46 C69 C70 -14.2(7) . . . . no
O3 C47 C48 C51 -32.9(8) . . . . no
O3 C47 C48 C50 -155.9(5) . . . . no
N9 C47 C48 C51 147.6(6) . . . . no
N9 C47 C48 C50 24.6(7) . . . . no
O3 C47 C48 C49 85.5(6) . . . . no
N9 C47 C48 C49 -94.1(6) . . . . no
N10 C52 C53 C56 156.3(4) . . . . no
O4 C52 C53 C54 92.4(6) . . . . no
N10 C52 C53 C54 -84.8(6) . . . . no
N10 C52 C53 C55 36.0(7) . . . . no
O4 C52 C53 C56 -26.5(7) . . . . no
O4 C52 C53 C55 -146.8(5) . . . . no
N11 C57 C58 N13 0.2(5) . . . . no
C44 C57 C58 N13 -176.2(4) . . . . no
C64 C59 C60 C61 -0.7(7) . . . . no
C60 C59 C64 C63 -1.3(7) . . . . no
N13 C59 C60 C61 -175.8(4) . . . . no
N13 C59 C64 C63 174.0(4) . . . . no
C59 C60 C61 C62 2.6(7) . . . . no
C60 C61 C62 C65 177.7(4) . . . . no
C60 C61 C62 C63 -2.4(7) . . . . no
C61 C62 C63 C64 0.4(7) . . . . no
C61 C62 C65 C67 122.5(5) . . . . no
C61 C62 C65 C68 -118.6(5) . . . . no
C65 C62 C63 C64 -179.7(4) . . . . no
C61 C62 C65 C66 1.8(6) . . . . no
C63 C62 C65 C67 -57.4(6) . . . . no
C63 C62 C65 C68 61.5(6) . . . . no
C63 C62 C65 C66 -178.1(4) . . . . no
C62 C63 C64 C59 1.4(7) . . . . no
N14 C69 C70 N16 0.6(5) . . . . no
C46 C69 C70 N16 -177.9(4) . . . . no
C72 C71 C76 C75 0.5(7) . . . . no
N16 C71 C72 C73 179.3(4) . . . . no
C76 C71 C72 C73 -0.7(7) . . . . no
N16 C71 C76 C75 -179.5(4) . . . . no
C71 C72 C73 C74 0.8(7) . . . . no
C72 C73 C74 C77 -178.1(5) . . . . no
C72 C73 C74 C75 -0.7(7) . . . . no
C73 C74 C75 C76 0.5(7) . . . . no
C75 C74 C77 C78 166.1(5) . . . . no
C75 C74 C77 C80 49.1(8) . . . . no
C75 C74 C77 C79 -78.5(7) . . . . no
C77 C74 C75 C76 177.9(5) . . . . no
C73 C74 C77 C78 -16.6(8) . . . . no
C73 C74 C77 C79 98.8(6) . . . . no
C73 C74 C77 C80 -133.6(6) . . . . no
C74 C75 C76 C71 -0.4(7) . . . . no
C82 C81 C86 C109 -177.0(5) . . . . no
C86 C81 C82 C83 -2.7(8) . . . . no
N17 C81 C82 C83 179.6(5) . . . . no
C82 C81 C86 C85 5.3(7) . . . . no
N17 C81 C86 C85 -177.0(4) . . . . no
N17 C81 C86 C109 0.7(7) . . . . no
C81 C82 C83 N18 179.2(5) . . . . no
C81 C82 C83 C84 -2.1(8) . . . . no
N18 C83 C84 C85 -177.1(4) . . . . no
N18 C83 C84 C97 3.7(7) . . . . no
C82 C83 C84 C85 4.2(7) . . . . no
C82 C83 C84 C97 -175.0(5) . . . . no
C83 C84 C85 C86 -1.5(7) . . . . no
C97 C84 C85 C86 177.8(4) . . . . no
C83 C84 C97 N19 -0.6(7) . . . . no
C85 C84 C97 N19 -179.7(4) . . . . no
C85 C84 C97 C98 0.0(7) . . . . no
C83 C84 C97 C98 179.2(5) . . . . no
C84 C85 C86 C109 178.9(4) . . . . no
C84 C85 C86 C81 -3.3(7) . . . . no
C81 C86 C109 C110 -167.3(5) . . . . no
C85 C86 C109 N22 -168.1(4) . . . . no
C81 C86 C109 N22 14.2(7) . . . . no
C85 C86 C109 C110 10.3(7) . . . . no
N17 C87 C88 C91 -51.8(7) . . . . no
O5 C87 C88 C89 20.0(9) . . . . no
O5 C87 C88 C90 -114.4(7) . . . . no
O5 C87 C88 C91 130.4(7) . . . . no
N17 C87 C88 C89 -162.2(6) . . . . no
N17 C87 C88 C90 63.4(7) . . . . no
N18 C92 C93 C96 -62.5(7) . . . . no
O6 C92 C93 C96 115.1(7) . . . . no
O6 C92 C93 C94 -1.9(9) . . . . no
O6 C92 C93 C95 -127.6(7) . . . . no
N18 C92 C93 C94 -179.5(5) . . . . no
N18 C92 C93 C95 54.8(7) . . . . no
N19 C97 C98 N21 -0.8(5) . . . . no
C84 C97 C98 N21 179.5(4) . . . . no
N21 C99 C104 C103 -177.6(5) . . . . no
N21 C99 C100 C101 177.1(5) . . . . no
C100 C99 C104 C103 2.5(8) . . . . no
C104 C99 C100 C101 -3.0(8) . . . . no
C99 C100 C101 C102 1.5(9) . . . . no
C100 C101 C102 C103 0.4(9) . . . . no
C100 C101 C102 C105 -176.0(5) . . . . no
C101 C102 C103 C104 -0.8(9) . . . . no
C105 C102 C103 C104 175.6(5) . . . . no
C103 C102 C105 C108 175.7(5) . . . . no
C101 C102 C105 C107 -128.4(6) . . . . no
C101 C102 C105 C108 -8.1(8) . . . . no
C101 C102 C105 C106 112.3(6) . . . . no
C103 C102 C105 C107 55.4(7) . . . . no
C103 C102 C105 C106 -63.9(7) . . . . no
C102 C103 C104 C99 -0.6(9) . . . . no
N22 C109 C110 N24 -0.5(5) . . . . no
C86 C109 C110 N24 -179.1(4) . . . . no
N24 C111 C112 C113 -178.4(4) . . . . no
C116 C111 C112 C113 1.6(7) . . . . no
C112 C111 C116 C115 -1.1(7) . . . . no
N24 C111 C116 C115 178.9(4) . . . . no
C111 C112 C113 C114 -1.2(7) . . . . no
C112 C113 C114 C115 0.3(7) . . . . no
C112 C113 C114 C117 178.9(4) . . . . no
C115 C114 C117 C119 -4.4(7) . . . . no
C115 C114 C117 C118 -126.0(6) . . . . no
C115 C114 C117 C120 116.7(5) . . . . no
C113 C114 C115 C116 0.2(7) . . . . no
C117 C114 C115 C116 -178.3(4) . . . . no
C113 C114 C117 C118 55.6(7) . . . . no
C113 C114 C117 C119 177.2(5) . . . . no
C113 C114 C117 C120 -61.8(6) . . . . no
C114 C115 C116 C111 0.2(7) . . . . no
N25 C121 C126 C125 -177.2(5) . . . . no
N25 C121 C126 C149 -1.6(7) . . . . no
C122 C121 C126 C125 4.7(7) . . . . no
C122 C121 C126 C149 -179.7(4) . . . . no
N25 C121 C122 C123 179.5(5) . . . . no
C126 C121 C122 C123 -2.5(8) . . . . no
C121 C122 C123 N26 178.0(5) . . . . no
C121 C122 C123 C124 -2.7(8) . . . . no
N26 C123 C124 C125 -175.3(5) . . . . no
C122 C123 C124 C137 -175.0(4) . . . . no
N26 C123 C124 C137 4.4(7) . . . . no
C122 C123 C124 C125 5.4(7) . . . . no
C125 C124 C137 N27 176.8(5) . . . . no
C123 C124 C125 C126 -3.2(8) . . . . no
C137 C124 C125 C126 177.1(5) . . . . no
C123 C124 C137 N27 -2.8(7) . . . . no
C123 C124 C137 C138 175.1(5) . . . . no
C125 C124 C137 C138 -5.3(7) . . . . no
C124 C125 C126 C121 -1.8(8) . . . . no
C124 C125 C126 C149 -177.6(5) . . . . no
C121 C126 C149 N30 18.3(7) . . . . no
C121 C126 C149 C150 -162.4(5) . . . . no
C125 C126 C149 N30 -166.1(5) . . . . no
C125 C126 C149 C150 13.1(7) . . . . no
O7 C127 C128 C131 -114.3(6) . . . . no
O7 C127 C128 C129 124.7(6) . . . . no
O7 C127 C128 C130 5.4(8) . . . . no
N25 C127 C128 C131 62.9(7) . . . . no
N25 C127 C128 C129 -58.1(6) . . . . no
N25 C127 C128 C130 -177.5(5) . . . . no
N26 C132 C133 C134 -168.9(6) . . . . no
O8 C132 C133 C134 11.4(9) . . . . no
N26 C132 C133 C135 -47.9(9) . . . . no
N26 C132 C133 C136 69.4(8) . . . . no
O8 C132 C133 C136 -110.4(8) . . . . no
O8 C132 C133 C135 132.3(7) . . . . no
C124 C137 C138 N29 -178.5(4) . . . . no
N27 C137 C138 N29 -0.3(5) . . . . no
N29 C139 C144 C143 -180.0(7) . . . . no
N29 C139 C140 C141 179.2(5) . . . . no
C144 C139 C140 C141 0.4(10) . . . . no
C140 C139 C144 C143 -1.1(11) . . . . no
C139 C140 C141 C142 1.3(9) . . . . no
C140 C141 C142 C143 -2.3(9) . . . . no
C140 C141 C142 C145 -179.1(5) . . . . no
C141 C142 C143 C144 1.6(11) . . . . no
C145 C142 C143 C144 178.6(7) . . . . no
C141 C142 C145 C146 -6.1(8) . . . . no
C141 C142 C145 C148 -126.3(6) . . . . no
C143 C142 C145 C146 177.1(6) . . . . no
C143 C142 C145 C147 -63.0(7) . . . . no
C143 C142 C145 C148 56.9(7) . . . . no
C141 C142 C145 C147 113.7(6) . . . . no
C142 C143 C144 C139 0.0(13) . . . . no
N30 C149 C150 N32 0.2(5) . . . . no
C126 C149 C150 N32 -179.2(4) . . . . no
N32 C151 C152 C153 179.0(4) . . . . no
C156 C151 C152 C153 0.3(7) . . . . no
N32 C151 C156 C155 -179.1(4) . . . . no
C152 C151 C156 C155 -0.3(7) . . . . no
C151 C152 C153 C154 -0.7(7) . . . . no
C152 C153 C154 C155 1.1(7) . . . . no
C152 C153 C154 C157 -179.5(5) . . . . no
C153 C154 C157 C158 122.2(5) . . . . no
C153 C154 C157 C159 1.1(7) . . . . no
C153 C154 C157 C160 -119.0(5) . . . . no
C155 C154 C157 C158 -58.4(6) . . . . no
C155 C154 C157 C159 -179.5(5) . . . . no
C155 C154 C157 C160 60.4(6) . . . . no
C153 C154 C155 C156 -1.1(7) . . . . no
C157 C154 C155 C156 179.5(5) . . . . no
C154 C155 C156 C151 0.7(8) . . . . no


_iucr_refine_instruction_details_constraints 
;
#
# Punched on 03/03/14 at 15:01:21
#
#LIST     12                                                                    
BLOCK 
CONT SCALE 
CONT CL   (    1 ,X'S,U'S)  UNTIL N    (   32 ) 
CONT N    (   33 ,X'S,U[ISO]) UNTIL N (34) 
CONT C    (    1 ,X'S,U'S)  UNTIL C    (  160 ) 
CONT C    (  161 ,X'S,U[ISO])  UNTIL C    (  275 ) 
SUMFIX PART(1001,OCC) AND PART(1002,OCC) 
RIDE N   (   1,X'S) H   (  11,X'S) 
RIDE N   (   2,X'S) H   (  22,X'S) 
RIDE N   (   9,X'S) H   (  94,X'S) 
RIDE N   (  10,X'S) H   ( 104,X'S) 
RIDE N   (  17,X'S) H   ( 171,X'S) 
RIDE N   (  18,X'S) H   ( 182,X'S) 
RIDE N   (  25,X'S) H   ( 251,X'S) 
RIDE N   (  26,X'S) H   ( 264,X'S) 
RIDE C   (   2,X'S) H   (  21,X'S) 
RIDE C   (   5,X'S) H   (  51,X'S) 
RIDE C   (   9,X'S) H   (  91,X'S) H   (  92,X'S) H   (  93,X'S) 
RIDE C   (  10,X'S) H   ( 101,X'S) H   ( 102,X'S) H   ( 103,X'S) 
RIDE C   (  11,X'S) H   ( 111,X'S) H   ( 112,X'S) H   ( 113,X'S) 
RIDE C   (  14,X'S) H   ( 141,X'S) H   ( 142,X'S) H   ( 143,X'S) 
RIDE C   (  15,X'S) H   ( 151,X'S) H   ( 152,X'S) H   ( 153,X'S) 
RIDE C   (  16,X'S) H   ( 161,X'S) H   ( 162,X'S) H   ( 163,X'S) 
RIDE C   (  18,X'S) H   ( 181,X'S) 
RIDE C   (  20,X'S) H   ( 201,X'S) 
RIDE C   (  21,X'S) H   ( 211,X'S) 
RIDE C   (  23,X'S) H   ( 231,X'S) 
RIDE C   (  24,X'S) H   ( 241,X'S) 
RIDE C   (  26,X'S) H   ( 261,X'S) H   ( 262,X'S) H   ( 263,X'S) 
RIDE C   (  27,X'S) H   ( 271,X'S) H   ( 272,X'S) H   ( 273,X'S) 
RIDE C   (  28,X'S) H   ( 281,X'S) H   ( 282,X'S) H   ( 283,X'S) 
RIDE C   (  30,X'S) H   ( 301,X'S) 
RIDE C   (  32,X'S) H   ( 321,X'S) 
RIDE C   (  33,X'S) H   ( 331,X'S) 
RIDE C   (  35,X'S) H   ( 351,X'S) 
RIDE C   (  36,X'S) H   ( 361,X'S) 
RIDE C   (  38,X'S) H   ( 381,X'S) H   ( 382,X'S) H   ( 383,X'S) 
RIDE C   (  39,X'S) H   ( 391,X'S) H   ( 392,X'S) H   ( 393,X'S) 
RIDE C   (  40,X'S) H   ( 401,X'S) H   ( 402,X'S) H   ( 403,X'S) 
RIDE C   (  42,X'S) H   ( 421,X'S) 
RIDE C   (  45,X'S) H   ( 451,X'S) 
RIDE C   (  49,X'S) H   ( 491,X'S) H   ( 492,X'S) H   ( 493,X'S) 
RIDE C   (  50,X'S) H   ( 501,X'S) H   ( 502,X'S) H   ( 503,X'S) 
RIDE C   (  51,X'S) H   ( 511,X'S) H   ( 512,X'S) H   ( 513,X'S) 
RIDE C   (  54,X'S) H   ( 541,X'S) H   ( 542,X'S) H   ( 543,X'S) 
RIDE C   (  55,X'S) H   ( 551,X'S) H   ( 552,X'S) H   ( 553,X'S) 
RIDE C   (  56,X'S) H   ( 561,X'S) H   ( 562,X'S) H   ( 563,X'S) 
RIDE C   (  58,X'S) H   ( 581,X'S) 
RIDE C   (  60,X'S) H   ( 601,X'S) 
RIDE C   (  61,X'S) H   ( 611,X'S) 
RIDE C   (  63,X'S) H   ( 631,X'S) 
RIDE C   (  64,X'S) H   ( 641,X'S) 
RIDE C   (  66,X'S) H   ( 661,X'S) H   ( 662,X'S) H   ( 663,X'S) 
RIDE C   (  67,X'S) H   ( 671,X'S) H   ( 672,X'S) H   ( 673,X'S) 
RIDE C   (  68,X'S) H   ( 681,X'S) H   ( 682,X'S) H   ( 683,X'S) 
RIDE C   (  70,X'S) H   ( 701,X'S) 
RIDE C   (  72,X'S) H   ( 721,X'S) 
RIDE C   (  73,X'S) H   ( 731,X'S) 
RIDE C   (  75,X'S) H   ( 751,X'S) 
RIDE C   (  76,X'S) H   ( 761,X'S) 
RIDE C   (  78,X'S) H   ( 781,X'S) H   ( 782,X'S) H   ( 783,X'S) 
RIDE C   (  79,X'S) H   ( 791,X'S) H   ( 792,X'S) H   ( 793,X'S) 
RIDE C   (  80,X'S) H   ( 801,X'S) H   ( 802,X'S) H   ( 803,X'S) 
RIDE C   (  82,X'S) H   ( 821,X'S) 
RIDE C   (  85,X'S) H   ( 851,X'S) 
RIDE C   (  89,X'S) H   ( 891,X'S) H   ( 892,X'S) H   ( 893,X'S) 
RIDE C   (  90,X'S) H   ( 901,X'S) H   ( 902,X'S) H   ( 903,X'S) 
RIDE C   (  91,X'S) H   ( 911,X'S) H   ( 912,X'S) H   ( 913,X'S) 
RIDE C   (  94,X'S) H   ( 941,X'S) H   ( 942,X'S) H   ( 943,X'S) 
RIDE C   (  95,X'S) H   ( 951,X'S) H   ( 952,X'S) H   ( 953,X'S) 
RIDE C   (  96,X'S) H   ( 961,X'S) H   ( 962,X'S) H   ( 963,X'S) 
RIDE C   (  98,X'S) H   ( 981,X'S) 
RIDE C   ( 100,X'S) H   (1001,X'S) 
RIDE C   ( 101,X'S) H   (1011,X'S) 
RIDE C   ( 103,X'S) H   (1031,X'S) 
RIDE C   ( 104,X'S) H   (1041,X'S) 
RIDE C   ( 106,X'S) H   (1061,X'S) H   (1062,X'S) H   (1063,X'S) 
RIDE C   ( 107,X'S) H   (1071,X'S) H   (1072,X'S) H   (1073,X'S) 
RIDE C   ( 108,X'S) H   (1081,X'S) H   (1082,X'S) H   (1083,X'S) 
RIDE C   ( 110,X'S) H   (1101,X'S) 
RIDE C   ( 112,X'S) H   (1121,X'S) 
RIDE C   ( 113,X'S) H   (1131,X'S) 
RIDE C   ( 115,X'S) H   (1151,X'S) 
RIDE C   ( 116,X'S) H   (1161,X'S) 
RIDE C   ( 118,X'S) H   (1181,X'S) H   (1182,X'S) H   (1183,X'S) 
RIDE C   ( 119,X'S) H   (1191,X'S) H   (1192,X'S) H   (1193,X'S) 
RIDE C   ( 120,X'S) H   (1201,X'S) H   (1202,X'S) H   (1203,X'S) 
RIDE C   ( 122,X'S) H   (1221,X'S) 
RIDE C   ( 125,X'S) H   (1251,X'S) 
RIDE C   ( 129,X'S) H   (1291,X'S) H   (1292,X'S) H   (1293,X'S) 
RIDE C   ( 130,X'S) H   (1301,X'S) H   (1302,X'S) H   (1303,X'S) 
RIDE C   ( 131,X'S) H   (1311,X'S) H   (1312,X'S) H   (1313,X'S) 
RIDE C   ( 134,X'S) H   (1341,X'S) H   (1342,X'S) H   (1343,X'S) 
RIDE C   ( 135,X'S) H   (1351,X'S) H   (1352,X'S) H   (1353,X'S) 
RIDE C   ( 136,X'S) H   (1361,X'S) H   (1362,X'S) H   (1363,X'S) 
RIDE C   ( 138,X'S) H   (1381,X'S) 
RIDE C   ( 140,X'S) H   (1401,X'S) 
RIDE C   ( 141,X'S) H   (1411,X'S) 
RIDE C   ( 143,X'S) H   (1431,X'S) 
RIDE C   ( 144,X'S) H   (1441,X'S) 
RIDE C   ( 146,X'S) H   (1461,X'S) H   (1462,X'S) H   (1463,X'S) 
RIDE C   ( 147,X'S) H   (1471,X'S) H   (1472,X'S) H   (1473,X'S) 
RIDE C   ( 148,X'S) H   (1481,X'S) H   (1482,X'S) H   (1483,X'S) 
RIDE C   ( 150,X'S) H   (1501,X'S) 
RIDE C   ( 152,X'S) H   (1521,X'S) 
RIDE C   ( 153,X'S) H   (1531,X'S) 
RIDE C   ( 155,X'S) H   (1551,X'S) 
RIDE C   ( 156,X'S) H   (1561,X'S) 
RIDE C   ( 158,X'S) H   (1581,X'S) H   (1582,X'S) H   (1583,X'S) 
RIDE C   ( 159,X'S) H   (1591,X'S) H   (1592,X'S) H   (1593,X'S) 
RIDE C   ( 160,X'S) H   (1601,X'S) H   (1602,X'S) H   (1603,X'S) 
RIDE C   ( 161,X'S) H   (1611,X'S) H   (1612,X'S) 
RIDE C   ( 162,X'S) H   (1621,X'S) H   (1622,X'S) H   (1623,X'S) 
RIDE C   ( 163,X'S) H   (1631,X'S) H   (1632,X'S) 
RIDE C   ( 164,X'S) H   (1641,X'S) H   (1642,X'S) H   (1643,X'S) 
RIDE C   ( 165,X'S) H   (1651,X'S) H   (1652,X'S) 
RIDE C   ( 166,X'S) H   (1661,X'S) H   (1662,X'S) H   (1663,X'S) 
RIDE C   ( 167,X'S) H   (1671,X'S) H   (1672,X'S) 
RIDE C   ( 168,X'S) H   (1681,X'S) H   (1682,X'S) H   (1683,X'S) 
RIDE C   ( 169,X'S) H   (1691,X'S) H   (1692,X'S) 
RIDE C   ( 170,X'S) H   (1704,X'S) H   (1705,X'S) H   (1706,X'S) 
CONT H   (1701,X'S) H   (1702,X'S) H   (1703,X'S) 
RIDE C   ( 171,X'S) H   (1711,X'S) H   (1712,X'S) 
RIDE C   ( 172,X'S) H   (1724,X'S) H   (1725,X'S) H   (1726,X'S) 
CONT H   (1721,X'S) H   (1722,X'S) H   (1723,X'S) 
RIDE C   ( 173,X'S) H   (1731,X'S) H   (1732,X'S) 
RIDE C   ( 174,X'S) H   (1741,X'S) H   (1742,X'S) H   (1743,X'S) 
RIDE C   ( 175,X'S) H   (1751,X'S) H   (1752,X'S) 
RIDE C   ( 176,X'S) H   (1764,X'S) H   (1765,X'S) H   (1766,X'S) 
CONT H   (1761,X'S) H   (1762,X'S) H   (1763,X'S) 
RIDE C   ( 269,X'S) H   (2691,X'S) H   (2692,X'S) 
RIDE C   ( 271,X'S) H   (2711,X'S) H   (2712,X'S) 
RIDE C   ( 273,X'S) H   (2731,X'S) H   (2732,X'S) 
RIDE C   ( 274,X'S) H   (2741,X'S) H   (2742,X'S) H   (2743,X'S) 
RIDE C   ( 275,X'S) H   (2751,X'S) H   (2752,X'S) 
END                                                                             
;


_iucr_refine_instruction_details_restraints 
;
#
# Punched on 03/03/14 at 15:01:21
#
#LIST     16                                                                    
RESTRAIN 0.0, 0.01 = C(80,U[12])-C(80, U[33]) 
RESTRAIN 0.0, 0.01 = C(80,U[23])-C(80, U[33]) 
RESTRAIN 0.0, 0.01 = C(90,U[13])-C(90, U[33]) 
RESTRAIN 0.0, 0.01 = C(136,U[13])-C(136, U[33]) 
RESTRAIN 0.0, 0.01 = C(136,U[22])-C(136, U[23]) 
RESTRAIN 0.0, 0.01 = C(135,U[11])-C(135, U[12]) 
RESTRAIN 0.0, 0.01 = C(134,U[11])-C(134, U[13]) 
U(IJ)'S  0.0, 0.005000 = C(77) TO C(80) 
SAME 0.008, 0.08 FOR 
CONT N(33) C(161) C(162) C(163) C(164) C(165) C(166) C(167) C(168) AND 
CONT N(33) C(165) C(166) C(167) C(168) C(161) C(162) C(163) C(164) AND 
CONT N(34) C(169) C(170) C(171) C(172) C(173) C(174) C(175) C(176) AND 
CONT N(34) C(173) C(174) C(175) C(176) C(169) C(170) C(171) C(172) AND 
CONT N(34) C(269) C(170) C(271) C(172) C(273) C(274) C(275) C(176) AND 
CONT N(34) C(273) C(274) C(275) C(176) C(269) C(170) C(271) C(172) 
U(IJ)'S  0.0, 0.007000 = C(142) TO C(143) 
U(IJ)'S  0.0, 0.007000 = C(139) TO C(144) 
U(IJ)'S  0.0, 0.008000 = C(55) TO C(56) 
REM   HREST   START (DO NOT REMOVE THIS LINE) 
REM   HREST   END (DO NOT REMOVE THIS LINE) 
DISTANCE 1.540000 , 0.008000 = C(171) TO C(172) 
DISTANCE 1.540000 , 0.008000 = C(169) TO C(170) 
DISTANCE 1.540000 , 0.008000 = C(170) TO C(269) 
END                                                                             
;

# start Validation Reply Form
_vrf_PLAT602_11001               
;
RESPONSE: Unable to model severe solvent disorder.  
Platon SQUEEZE was implemented successfully. 
;
_database_code_depnum_ccdc_archive 'CCDC 1000699'
