# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2019

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

data_wv202
_database_code_depnum_ccdc_archive 'CCDC 1885611'
loop_
_audit_author_name
_audit_author_address
'Peter Mayer'
;LMU M?nchen
Germany
;

_audit_update_record             
;
2018-12-17 deposited with the CCDC.	2019-08-05 downloaded from the CCDC.
;


# start Validation Reply Form
_vrf_PLAT201_wv202               
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) .......         18 Report
RESPONSE: All disordered atoms (i.e. atoms on not fully occupied sites) have
been refined isotropically.
;
_vrf_PLAT990_wv202               
;
PROBLEM: Deprecated .res/.hkl Input Style SQUEEZE Job ...          ! Note 
RESPONSE: This is not true: a cif file has been used to run SQUEEZE in PLATON.
;
_vrf_PLAT910_wv202               
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         36 Note  
RESPONSE: These reflections have never been measured or have been omitted
during data reduction/structure refinement (reflections hidden by beamstop or
those of higher order haveing to high intensities caused by the mirror
optics).
;
# end Validation Reply Form

# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 -0.001 806 172 '4 CH2Cl2 approximately '
_platon_squeeze_details          
;
;

_chemical_name_common            220
_chemical_compound_source        ?
_chemical_absolute_configuration ?

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.090 #?# in millimeters
_exptl_crystal_size_mid          0.050 #?# in millimeters
_exptl_crystal_size_min          0.040 #?# in millimeters
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_meas      ?
_exptl_special_details           
;
;
_audit_creation_date             ? #?# style: 18-Aug-1998

_diffrn_ambient_temperature      100.(2) #?# in K
_diffrn_source_type              'Bruker TXS'
_diffrn_source_power             2.5 #?# in kW
_diffrn_source_voltage           50 #?# in kV
_diffrn_source_current           50 #?# in mA
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'rotating anode (TXS)'
_diffrn_radiation_monochromator  'focusing mirrors'
_diffrn_radiation_collimation    ?
_diffrn_measurement_device       'fixed-chi three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture TXS'
_diffrn_measurement_method       'mix of phi and omega scans'
_diffrn_measurement_details      ?
_diffrn_detector_area_resol_mean 7.3910

_diffrn_special_details          ?
_diffrn_orient_matrix_type       ?
_diffrn_orient_matrix_UB_11      ?
_diffrn_orient_matrix_UB_12      ?
_diffrn_orient_matrix_UB_13      ?
_diffrn_orient_matrix_UB_21      ?
_diffrn_orient_matrix_UB_22      ?
_diffrn_orient_matrix_UB_23      ?
_diffrn_orient_matrix_UB_31      ?
_diffrn_orient_matrix_UB_32      ?
_diffrn_orient_matrix_UB_33      ?

_cell_length_a                   13.973(3)
_cell_length_b                   17.045(4)
_cell_length_c                   20.872(4)
_cell_angle_alpha                89.660(7)
_cell_angle_beta                 85.484(6)
_cell_angle_gamma                89.815(7)
_cell_volume                     4955.5(17)
_cell_measurement_temperature    100.(2) #?# in K
_cell_measurement_reflns_used    2839
_cell_measurement_theta_min      2.6291
_cell_measurement_theta_max      24.8743
_cell_special_details            ?

_exptl_absorpt_coefficient_mu    0.235
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_correction_T_min  0.86
_exptl_absorpt_correction_T_max  0.99
_shelx_estimated_absorpt_T_min   0.979
_shelx_estimated_absorpt_T_max   0.991
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;

_diffrn_reflns_number            17359 #xl
_diffrn_reflns_av_R_equivalents  0.1091 #xl
_diffrn_reflns_av_unetI/netI     0.1791 #xl
_diffrn_reflns_limit_h_min       -16 #xl
_diffrn_reflns_limit_h_max       16 #xl
_diffrn_reflns_limit_k_min       -20 #xl
_diffrn_reflns_limit_k_max       20 #xl
_diffrn_reflns_limit_l_min       -24 #xl
_diffrn_reflns_limit_l_max       24 #xl
_diffrn_reflns_theta_min         3.157 #xl
_diffrn_reflns_theta_max         25.025 #xl
_diffrn_measured_fraction_theta_max 0.992 #xl
_diffrn_reflns_theta_full        25.025 #xl
_diffrn_measured_fraction_theta_full 0.992 #xl
_diffrn_reflns_Laue_measured_fraction_max 0.992 #xl
_diffrn_reflns_Laue_measured_fraction_full 0.992 #xl
_diffrn_reflns_point_group_measured_fraction_max 0.992 #xl
_diffrn_reflns_point_group_measured_fraction_full 0.992 #xl

_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_space_group_IT_number           2

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_reflns_number_total             17359 #xl
_reflns_number_gt                7507 #xl
_reflns_threshold_expression     'I > 2σ(I)' #xl
_reflns_Friedel_coverage         0.000 #xl
_reflns_Friedel_fraction_max     . #xl
_reflns_Friedel_fraction_full    . #xl
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.

 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_refine_ls_structure_factor_coef Fsqd #xl
_refine_ls_matrix_type           full #xl
_refine_ls_weighting_scheme      calc #xl
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1361P)²] where P=(Fo²+2Fc²)/3' #xl
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr #?#
_refine_ls_extinction_method     none #xl
_refine_ls_extinction_coef       . #xl
_refine_ls_abs_structure_details ? #xl
_refine_ls_abs_structure_Flack   ? #xl
_refine_ls_number_reflns         17359 #xl
_refine_ls_number_parameters     1073 #xl
_refine_ls_number_restraints     0 #xl
_refine_ls_R_factor_all          0.1826 #xl
_refine_ls_R_factor_gt           0.0897 #xl
_refine_ls_wR_factor_ref         0.2633 #xl
_refine_ls_wR_factor_gt          0.2309 #xl
_refine_ls_goodness_of_fit_ref   0.938 #xl
_refine_ls_restrained_S_all      0.938 #xl
_refine_ls_shift/su_max          0.000 #xl
_refine_ls_shift/su_mean         0.000 #xl
_refine_diff_density_max         0.453 #xl
_refine_diff_density_min         -0.514 #xl
_refine_diff_density_rms         0.081 #xl

_refine_special_details          
;
Three CH2Cl2 moieties could be modelled and refined well while the remaining
solvents had to be SQUEEZEd out (Platon). The Rint stated in the cif is that
one obtained before applying SQUEEZE. Furthermore there  are three minor
diordered parts in the main moiety. Disordered parts of the structure have 
been refined isotropically.
;

_computing_data_collection       'APEX3 v2016.5-0, Bruker AXS (2016)'
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'

_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'

_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 833)'

_computing_publication_material  ?

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl1 Cl 0.66810(11) 0.53373(9) -0.02038(7) 0.0430(4) Uani 1 1 d . . . . .
Cl2 Cl 0.68274(13) 0.37410(10) 0.02957(8) 0.0543(5) Uani 1 1 d . . . . .
Cl3 Cl 0.05074(16) 0.32408(14) 0.23663(11) 0.0842(7) Uani 1 1 d . . . . .
Cl4 Cl -0.10470(16) 0.24617(14) 0.17763(12) 0.0906(7) Uani 1 1 d . . . . .
Cl5 Cl 0.28966(17) 0.10473(16) 0.80670(11) 0.0936(8) Uani 1 1 d . . . . .
Cl6 Cl 0.3612(2) 0.07254(15) 0.67627(12) 0.1078(9) Uani 1 1 d . . . . .
O1 O -0.0538(3) 0.4082(3) 1.04816(17) 0.0406(10) Uani 1 1 d . . . . .
O2 O 0.1592(3) 0.3286(2) 1.04882(17) 0.0326(9) Uani 1 1 d . . . . .
O3 O 0.2558(3) 0.5494(2) 0.67308(17) 0.0370(10) Uani 1 1 d . . . . .
O4 O 0.3450(3) 0.3153(2) 0.67624(18) 0.0467(11) Uani 1 1 d . . . . .
O5 O 0.4711(3) 0.2240(2) 0.46841(16) 0.0340(10) Uani 1 1 d . . . . .
O6 O 0.5640(3) 0.3019(2) 0.25251(16) 0.0329(9) Uani 1 1 d . . . . .
O7 O 0.5276(2) 0.5622(2) 0.12826(17) 0.0277(9) Uani 1 1 d . . . . .
O10 O 0.1890(3) 0.7447(2) 0.31146(19) 0.0420(11) Uani 1 1 d . . . . .
O11 O 0.2998(3) 0.6014(2) 0.16159(17) 0.0342(10) Uani 1 1 d . . . . .
O12 O 0.3069(3) 0.3266(2) 0.23011(16) 0.0322(9) Uani 1 1 d . . . . .
O13 O 0.2529(3) 0.1531(2) 0.40753(18) 0.0455(11) Uani 1 1 d . . . . .
O14 O 0.1134(3) 0.1929(2) 0.64258(18) 0.0422(11) Uani 1 1 d . . . . .
N1 N -0.0292(3) 0.4217(3) 0.8909(2) 0.0326(12) Uani 1 1 d . . . . .
N2 N 0.1998(3) 0.3634(3) 0.89512(19) 0.0277(11) Uani 1 1 d . . . . .
N3 N 0.3258(3) 0.4222(3) 0.61244(19) 0.0271(11) Uani 1 1 d . . . . .
H3 H 0.302075 0.470086 0.612150 0.032 Uiso 1 1 calc R U . . .
N4 N 0.3784(3) 0.4522(3) 0.51031(19) 0.0260(11) Uani 1 1 d . . . . .
N5 N 0.4784(3) 0.5308(2) 0.2948(2) 0.0239(10) Uani 1 1 d . . . . .
N6 N 0.4999(3) 0.6469(3) 0.2131(2) 0.0280(11) Uani 1 1 d . . . . .
H6 H 0.502002 0.647246 0.255104 0.034 Uiso 1 1 calc R U . . .
N9 N 0.2330(3) 0.6033(3) 0.2649(2) 0.0341(12) Uani 1 1 d . . . . .
H9 H 0.209687 0.635532 0.295036 0.041 Uiso 1 1 calc R U . . .
N10 N 0.2059(3) 0.5133(3) 0.3437(2) 0.0256(10) Uani 1 1 d . . . . .
N11 N 0.1464(3) 0.3368(3) 0.5221(2) 0.0277(11) Uani 1 1 d . . . . .
N12 N 0.0765(3) 0.3235(3) 0.6388(2) 0.0322(11) Uani 1 1 d . . . . .
H12 H 0.074463 0.362307 0.610959 0.039 Uiso 1 1 calc R U . . .
C1 C 0.0287(4) 0.4006(3) 0.9364(2) 0.0297(13) Uani 1 1 d . . . . .
C2 C 0.0116(4) 0.3917(3) 1.0076(3) 0.0315(14) Uani 1 1 d . . . . .
C3 C 0.1108(4) 0.3581(3) 1.0078(3) 0.0296(13) Uani 1 1 d . . . . .
C4 C 0.1237(3) 0.3725(3) 0.9381(2) 0.0231(12) Uani 1 1 d . . . . .
C5 C 0.2783(4) 0.3115(4) 0.9090(3) 0.0384(15) Uani 1 1 d . . . . .
H5A H 0.286534 0.271232 0.875643 0.058 Uiso 1 1 calc R U . . .
H5B H 0.263652 0.286227 0.950917 0.058 Uiso 1 1 calc R U . . .
H5C H 0.337570 0.341868 0.909763 0.058 Uiso 1 1 calc R U . . .
C6 C 0.2136(4) 0.4135(4) 0.8392(2) 0.0291(14) Uani 1 1 d . . . . .
C7 C 0.1881(4) 0.4908(3) 0.8409(3) 0.0282(13) Uani 1 1 d . . . . .
H7 H 0.161004 0.512654 0.879980 0.034 Uiso 1 1 calc R U . . .
C8 C 0.2008(4) 0.5386(4) 0.7862(3) 0.0322(14) Uani 1 1 d . . . . .
H8 H 0.182028 0.592165 0.787783 0.039 Uiso 1 1 calc R U . . .
C9 C 0.2421(4) 0.5056(3) 0.7290(3) 0.0316(14) Uani 1 1 d . . . . .
C10 C 0.2710(4) 0.4269(3) 0.7269(2) 0.0253(13) Uani 1 1 d . . . . .
C11 C 0.2546(4) 0.3820(3) 0.7818(2) 0.0284(13) Uani 1 1 d . . . . .
H11 H 0.271732 0.328021 0.780596 0.034 Uiso 1 1 calc R U . . .
C12 C 0.2283(5) 0.6312(4) 0.6734(3) 0.0444(16) Uani 1 1 d . . . . .
H12A H 0.246952 0.654704 0.631290 0.067 Uiso 1 1 calc R U . . .
H12B H 0.260745 0.658797 0.706589 0.067 Uiso 1 1 calc R U . . .
H12C H 0.158658 0.635699 0.682519 0.067 Uiso 1 1 calc R U . . .
C13 C 0.3168(4) 0.3836(3) 0.6695(2) 0.0292(13) Uani 1 1 d . . . . .
C14 C 0.3687(4) 0.3944(3) 0.5535(2) 0.0280(13) Uani 1 1 d . . . . .
C15 C 0.3951(4) 0.3161(3) 0.5438(3) 0.0292(13) Uani 1 1 d . . . . .
H15 H 0.383829 0.277785 0.576779 0.035 Uiso 1 1 calc R U . . .
C16 C 0.4377(4) 0.2968(3) 0.4850(3) 0.0278(13) Uani 1 1 d . . . . .
C17 C 0.4510(4) 0.3548(3) 0.4347(2) 0.0232(12) Uani 1 1 d . . . . .
C18 C 0.4902(4) 0.3362(3) 0.3728(2) 0.0265(13) Uani 1 1 d . . . . .
H18 H 0.510720 0.284092 0.363203 0.032 Uiso 1 1 calc R U . . .
C19 C 0.4989(4) 0.3929(3) 0.3260(2) 0.0254(13) Uani 1 1 d . . . . .
C20 C 0.5377(4) 0.3775(3) 0.2617(2) 0.0249(13) Uani 1 1 d . . . . .
C21 C 0.5434(4) 0.4341(3) 0.2169(2) 0.0242(12) Uani 1 1 d . . . . .
H21 H 0.567119 0.423541 0.173892 0.029 Uiso 1 1 calc R U . . .
C22 C 0.5126(4) 0.5111(3) 0.2361(2) 0.0236(12) Uani 1 1 d . . . . .
C23 C 0.4699(4) 0.4722(3) 0.3406(2) 0.0229(12) Uani 1 1 d . . . . .
C24 C 0.4296(3) 0.4925(3) 0.4033(2) 0.0223(12) Uani 1 1 d . . . . .
C25 C 0.4197(4) 0.4321(3) 0.4493(2) 0.0247(13) Uani 1 1 d . . . . .
C26 C 0.3990(4) 0.5749(3) 0.4191(3) 0.0309(14) Uani 1 1 d . . . . .
H26A H 0.415328 0.587473 0.462704 0.046 Uiso 1 1 calc R U . . .
H26B H 0.329517 0.579890 0.416680 0.046 Uiso 1 1 calc R U . . .
H26C H 0.432238 0.611169 0.388377 0.046 Uiso 1 1 calc R U . . .
C31 C 0.6081(4) 0.2773(3) 0.1918(3) 0.0325(14) Uani 1 1 d . . . . .
H31A H 0.671918 0.302179 0.183868 0.039 Uiso 1 1 calc R U . . .
H31B H 0.568037 0.293502 0.156936 0.039 Uiso 1 1 calc R U . . .
C32 C 0.6190(5) 0.1890(4) 0.1923(3) 0.0505(18) Uani 1 1 d . . . . .
H32 H 0.553013 0.166171 0.197802 0.061 Uiso 1 1 calc R U . . .
C33 C 0.6735(6) 0.1600(4) 0.2484(4) 0.068(2) Uani 1 1 d . . . . .
H33A H 0.677413 0.102587 0.247415 0.103 Uiso 1 1 calc R U . . .
H33B H 0.639684 0.176685 0.288939 0.103 Uiso 1 1 calc R U . . .
H33C H 0.738399 0.182009 0.244748 0.103 Uiso 1 1 calc R U . . .
C34 C 0.6624(6) 0.1648(5) 0.1282(3) 0.066(2) Uani 1 1 d . . . . .
H34A H 0.670541 0.107646 0.127452 0.099 Uiso 1 1 calc R U . . .
H34B H 0.725051 0.189988 0.119715 0.099 Uiso 1 1 calc R U . . .
H34C H 0.620119 0.180649 0.095068 0.099 Uiso 1 1 calc R U . . .
C35 C 0.5135(4) 0.5758(3) 0.1864(3) 0.0266(13) Uani 1 1 d . . . . .
C36 C 0.4832(4) 0.7204(3) 0.1863(3) 0.0289(13) Uani 1 1 d . . . . .
C37 C 0.4816(4) 0.7340(3) 0.1205(3) 0.0319(14) Uani 1 1 d . . . . .
H37 H 0.494459 0.692435 0.090926 0.038 Uiso 1 1 calc R U . . .
C38 C 0.4613(4) 0.8077(3) 0.0988(3) 0.0403(16) Uani 1 1 d . . . . .
H38 H 0.460930 0.816661 0.053870 0.048 Uiso 1 1 calc R U . . .
C39 C 0.4415(5) 0.8687(3) 0.1399(3) 0.0443(17) Uani 1 1 d . . . . .
C40 C 0.4461(4) 0.8547(3) 0.2049(3) 0.0421(16) Uani 1 1 d . . . . .
H40 H 0.434444 0.896554 0.234381 0.051 Uiso 1 1 calc R U . . .
C41 C 0.4671(4) 0.7825(3) 0.2273(3) 0.0392(15) Uani 1 1 d . . . . .
H41 H 0.470658 0.774664 0.272160 0.047 Uiso 1 1 calc R U . . .
C48 C 0.2248(5) 0.8285(4) 0.1238(3) 0.0492(18) Uani 1 1 d . . . . .
C49 C 0.2440(4) 0.7506(4) 0.1368(3) 0.0410(16) Uani 1 1 d . . . . .
H49 H 0.264856 0.716579 0.102555 0.049 Uiso 1 1 calc R U . . .
C50 C 0.2332(4) 0.7211(4) 0.1996(3) 0.0368(15) Uani 1 1 d . . . . .
C51 C 0.1997(4) 0.7744(4) 0.2502(3) 0.0378(15) Uani 1 1 d . . . . .
C52 C 0.1803(4) 0.8519(4) 0.2352(3) 0.0433(16) Uani 1 1 d . . . . .
H52 H 0.157595 0.886787 0.268373 0.052 Uiso 1 1 calc R U . . .
C53 C 0.1936(5) 0.8786(4) 0.1732(4) 0.0537(19) Uani 1 1 d . . . . .
H53 H 0.181286 0.932192 0.163884 0.064 Uiso 1 1 calc R U . . .
C54 C 0.1398(5) 0.7917(4) 0.3597(3) 0.0534(19) Uani 1 1 d . . . . .
H54A H 0.125119 0.759925 0.398475 0.080 Uiso 1 1 calc R U . . .
H54B H 0.079908 0.811398 0.343965 0.080 Uiso 1 1 calc R U . . .
H54C H 0.180377 0.835982 0.369732 0.080 Uiso 1 1 calc R U . . .
C55 C 0.2592(4) 0.6376(3) 0.2066(3) 0.0312(14) Uani 1 1 d . . . . .
C56 C 0.2380(4) 0.5251(3) 0.2834(3) 0.0287(13) Uani 1 1 d . . . . .
C57 C 0.2730(4) 0.4641(3) 0.2398(3) 0.0270(13) Uani 1 1 d . . . . .
H57 H 0.293709 0.475404 0.196307 0.032 Uiso 1 1 calc R U . . .
C58 C 0.2751(4) 0.3904(3) 0.2635(2) 0.0246(13) Uani 1 1 d . . . . .
C59 C 0.2435(4) 0.3732(3) 0.3299(2) 0.0253(13) Uani 1 1 d . . . . .
C60 C 0.2489(4) 0.2992(3) 0.3550(3) 0.0316(14) Uani 1 1 d . . . . .
H60 H 0.274200 0.257280 0.329027 0.038 Uiso 1 1 calc R U . . .
C61 C 0.2165(4) 0.2857(3) 0.4200(2) 0.0271(13) Uani 1 1 d . . . . .
C62 C 0.2193(4) 0.2109(4) 0.4473(3) 0.0382(15) Uani 1 1 d . . . . .
C63 C 0.1858(4) 0.1992(4) 0.5115(3) 0.0370(15) Uani 1 1 d . . . . .
H63 H 0.186836 0.149069 0.531601 0.044 Uiso 1 1 calc R U . . .
C64 C 0.1505(4) 0.2665(3) 0.5445(3) 0.0285(13) Uani 1 1 d . . . . .
C65 C 0.1795(4) 0.3486(3) 0.4584(2) 0.0269(13) Uani 1 1 d . . . . .
C66 C 0.1759(4) 0.4248(3) 0.4330(3) 0.0287(13) Uani 1 1 d . . . . .
C67 C 0.2091(4) 0.4381(3) 0.3683(2) 0.0276(13) Uani 1 1 d . . . . .
C68 C 0.1394(4) 0.4925(3) 0.4749(3) 0.0342(14) Uani 1 1 d . . . . .
H68A H 0.112018 0.532910 0.448116 0.051 Uiso 1 1 calc R U . . .
H68B H 0.192671 0.514782 0.496553 0.051 Uiso 1 1 calc R U . . .
H68C H 0.089867 0.473534 0.507061 0.051 Uiso 1 1 calc R U . . .
C69 C 0.3320(4) 0.3347(3) 0.1627(2) 0.0324(14) Uani 1 1 d . . . . .
H69A H 0.384656 0.373031 0.154790 0.039 Uiso 1 1 calc R U . . .
H69B H 0.275939 0.353409 0.140625 0.039 Uiso 1 1 calc R U . . .
C70 C 0.3635(4) 0.2551(3) 0.1377(3) 0.0335(14) Uani 1 1 d . . . . .
H70 H 0.415428 0.235534 0.164085 0.040 Uiso 1 1 calc R U . . .
C71 C 0.4051(4) 0.2625(4) 0.0684(3) 0.0425(16) Uani 1 1 d . . . . .
H71A H 0.427825 0.211027 0.052849 0.064 Uiso 1 1 calc R U . . .
H71B H 0.458889 0.299419 0.065950 0.064 Uiso 1 1 calc R U . . .
H71C H 0.355386 0.281792 0.041583 0.064 Uiso 1 1 calc R U . . .
C72 C 0.2807(5) 0.1964(4) 0.1446(3) 0.0435(16) Uani 1 1 d . . . . .
H72A H 0.304990 0.143720 0.133977 0.065 Uiso 1 1 calc R U . . .
H72B H 0.232059 0.211162 0.115332 0.065 Uiso 1 1 calc R U . . .
H72C H 0.251861 0.196796 0.188974 0.065 Uiso 1 1 calc R U . . .
C77 C 0.1110(4) 0.2562(4) 0.6143(3) 0.0297(13) Uani 1 1 d . . . . .
C78 C 0.0421(4) 0.3427(3) 0.7037(2) 0.0286(13) Uani 1 1 d . . . . .
C79 C 0.0109(4) 0.4200(4) 0.7135(3) 0.0315(14) Uani 1 1 d . . . . .
H79 H 0.008181 0.454896 0.678071 0.038 Uiso 1 1 calc R U . . .
C80 C -0.0157(4) 0.4450(3) 0.7743(3) 0.0307(14) Uani 1 1 d . . . . .
H80 H -0.039334 0.496889 0.780974 0.037 Uiso 1 1 calc R U . . .
C81 C -0.0084(4) 0.3950(3) 0.8265(3) 0.0293(14) Uani 1 1 d . . . . .
C82 C 0.0183(4) 0.3172(4) 0.8165(3) 0.0313(14) Uani 1 1 d . . . . .
H82 H 0.019120 0.282183 0.852048 0.038 Uiso 1 1 calc R U . . .
C83 C 0.0440(4) 0.2901(3) 0.7544(2) 0.0292(13) Uani 1 1 d . . . . .
H83 H 0.062381 0.236992 0.747127 0.035 Uiso 1 1 calc R U . . .
C84 C -0.1160(4) 0.4691(4) 0.9072(3) 0.0428(16) Uani 1 1 d . . . . .
H84A H -0.170941 0.444836 0.888653 0.064 Uiso 1 1 calc R U . . .
H84B H -0.106475 0.522183 0.889656 0.064 Uiso 1 1 calc R U . . .
H84C H -0.128256 0.471644 0.953984 0.064 Uiso 1 1 calc R U . . .
C85 C 0.6083(4) 0.4439(4) -0.0046(3) 0.0519(18) Uani 1 1 d . . . . .
H85A H 0.586748 0.423036 -0.045229 0.062 Uiso 1 1 calc R U . . .
H85B H 0.550617 0.453091 0.025116 0.062 Uiso 1 1 calc R U . . .
C86 C 0.0079(5) 0.2886(6) 0.1652(3) 0.081(3) Uani 1 1 d . . . . .
H86A H 0.004839 0.332431 0.134121 0.098 Uiso 1 1 calc R U . . .
H86B H 0.053753 0.249161 0.146067 0.098 Uiso 1 1 calc R U . . .
C87 C 0.2938(6) 0.1385(5) 0.7273(4) 0.073(2) Uani 1 1 d . . . . .
H87A H 0.323733 0.191097 0.724247 0.087 Uiso 1 1 calc R U . . .
H87B H 0.227810 0.143115 0.713547 0.087 Uiso 1 1 calc R U . . .
C27 C 0.4845(5) 0.1691(4) 0.5187(3) 0.0481(17) Uiso 0.544(8) 1 d . . P A 1
H27A H 0.496666 0.115924 0.501012 0.058 Uiso 0.544(8) 1 calc R U P A 1
H27B H 0.426965 0.167248 0.549543 0.058 Uiso 0.544(8) 1 calc R U P A 1
C28 C 0.5781(8) 0.2004(7) 0.5542(5) 0.044(3) Uiso 0.544(8) 1 d . . P A 1
H28 H 0.558374 0.248610 0.579006 0.053 Uiso 0.544(8) 1 calc R U P A 1
C29 C 0.6044(9) 0.1366(7) 0.6023(6) 0.057(4) Uiso 0.544(8) 1 d . . P A 1
H29A H 0.654306 0.156468 0.628380 0.085 Uiso 0.544(8) 1 calc R U P A 1
H29B H 0.628263 0.090005 0.578834 0.085 Uiso 0.544(8) 1 calc R U P A 1
H29C H 0.547319 0.122816 0.630383 0.085 Uiso 0.544(8) 1 calc R U P A 1
C30 C 0.6619(10) 0.2212(8) 0.5081(7) 0.067(4) Uiso 0.544(8) 1 d . . P A 1
H30A H 0.705962 0.254911 0.529641 0.100 Uiso 0.544(8) 1 calc R U P A 1
H30B H 0.639132 0.249016 0.471021 0.100 Uiso 0.544(8) 1 calc R U P A 1
H30C H 0.695461 0.173114 0.493645 0.100 Uiso 0.544(8) 1 calc R U P A 1
C27B C 0.4845(5) 0.1691(4) 0.5187(3) 0.0481(17) Uiso 0.456(8) 1 d . . P A 2
H27C H 0.516182 0.195735 0.553346 0.058 Uiso 0.456(8) 1 calc R U P A 2
H27D H 0.421050 0.150431 0.536977 0.058 Uiso 0.456(8) 1 calc R U P A 2
C28B C 0.5408(10) 0.1038(9) 0.4972(7) 0.052(4) Uiso 0.456(8) 1 d . . P A 2
H28B H 0.539920 0.065100 0.533378 0.062 Uiso 0.456(8) 1 calc R U P A 2
C29B C 0.6447(13) 0.1333(11) 0.4844(9) 0.076(6) Uiso 0.456(8) 1 d . . P A 2
H29D H 0.689407 0.091627 0.494826 0.113 Uiso 0.456(8) 1 calc R U P A 2
H29E H 0.654224 0.179179 0.511247 0.113 Uiso 0.456(8) 1 calc R U P A 2
H29F H 0.656429 0.147956 0.438985 0.113 Uiso 0.456(8) 1 calc R U P A 2
C30B C 0.5098(15) 0.0601(12) 0.4373(10) 0.097(7) Uiso 0.456(8) 1 d . . P A 2
H30D H 0.526599 0.004372 0.440502 0.145 Uiso 0.456(8) 1 calc R U P A 2
H30E H 0.542936 0.082686 0.398447 0.145 Uiso 0.456(8) 1 calc R U P A 2
H30F H 0.440269 0.065410 0.435240 0.145 Uiso 0.456(8) 1 calc R U P A 2
C73 C 0.2791(9) 0.0737(7) 0.4347(6) 0.038(3) Uiso 0.512(8) 1 d . . P B 1
H73A H 0.326159 0.079654 0.467446 0.046 Uiso 0.512(8) 1 calc R U P B 1
H73B H 0.221395 0.046932 0.454716 0.046 Uiso 0.512(8) 1 calc R U P B 1
C74 C 0.3209(9) 0.0296(8) 0.3795(6) 0.049(4) Uiso 0.512(8) 1 d . . P B 1
H74 H 0.331213 -0.025606 0.394082 0.059 Uiso 0.512(8) 1 calc R U P B 1
C75 C 0.2585(15) 0.0266(11) 0.3213(9) 0.073(5) Uiso 0.512(8) 1 d . . P B 1
H75A H 0.276965 -0.019135 0.294807 0.109 Uiso 0.512(8) 1 calc R U P B 1
H75B H 0.268476 0.074512 0.295475 0.109 Uiso 0.512(8) 1 calc R U P B 1
H75C H 0.190619 0.022501 0.336744 0.109 Uiso 0.512(8) 1 calc R U P B 1
C76 C 0.4171(10) 0.0622(9) 0.3549(7) 0.067(5) Uiso 0.512(8) 1 d . . P B 1
H76A H 0.440609 0.034219 0.315863 0.100 Uiso 0.512(8) 1 calc R U P B 1
H76B H 0.462822 0.055563 0.387759 0.100 Uiso 0.512(8) 1 calc R U P B 1
H76C H 0.410321 0.118156 0.344966 0.100 Uiso 0.512(8) 1 calc R U P B 1
C73B C 0.2174(10) 0.0757(7) 0.4148(6) 0.041(4) Uiso 0.488(8) 1 d . . P B 2
H73C H 0.150797 0.077012 0.434796 0.049 Uiso 0.488(8) 1 calc R U P B 2
H73D H 0.257253 0.045691 0.443657 0.049 Uiso 0.488(8) 1 calc R U P B 2
C74B C 0.2195(11) 0.0332(10) 0.3468(7) 0.050(4) Uiso 0.488(8) 1 d . . P B 2
H74B H 0.203557 -0.023530 0.353696 0.059 Uiso 0.488(8) 1 calc R U P B 2
C75B C 0.1362(12) 0.0743(10) 0.3118(8) 0.082(6) Uiso 0.488(8) 1 d . . P B 2
H75D H 0.129980 0.049052 0.270278 0.123 Uiso 0.488(8) 1 calc R U P B 2
H75E H 0.151313 0.129936 0.304926 0.123 Uiso 0.488(8) 1 calc R U P B 2
H75F H 0.075630 0.069302 0.338566 0.123 Uiso 0.488(8) 1 calc R U P B 2
C76B C 0.3204(10) 0.0402(8) 0.3076(6) 0.043(4) Uiso 0.488(8) 1 d . . P B 2
H76D H 0.316662 0.017762 0.264714 0.065 Uiso 0.488(8) 1 calc R U P B 2
H76E H 0.368628 0.011535 0.330205 0.065 Uiso 0.488(8) 1 calc R U P B 2
H76F H 0.338661 0.095548 0.303463 0.065 Uiso 0.488(8) 1 calc R U P B 2
O8 O 0.4411(9) 1.0809(6) 0.0136(5) 0.062(3) Uiso 0.527(16) 1 d . . P C 3
O9 O 0.2635(9) 0.9958(6) -0.0550(5) 0.057(3) Uiso 0.527(16) 1 d . . P C 3
N7 N 0.4330(10) 0.9489(8) 0.1234(6) 0.039(4) Uiso 0.527(16) 1 d . . P C 3
N8 N 0.2489(11) 0.8687(10) 0.0585(6) 0.045(4) Uiso 0.527(16) 1 d . . P C 3
C42 C 0.5009(12) 1.0061(9) 0.1416(8) 0.046(4) Uiso 0.527(16) 1 d . . P C 3
H42A H 0.531767 0.987160 0.179338 0.069 Uiso 0.527(16) 1 calc R U P C 3
H42B H 0.549665 1.014668 0.105942 0.069 Uiso 0.527(16) 1 calc R U P C 3
H42C H 0.467434 1.055620 0.152015 0.069 Uiso 0.527(16) 1 calc R U P C 3
C43 C 0.3793(11) 0.9599(7) 0.0723(7) 0.024(4) Uiso 0.527(16) 1 d . . P C 3
C44 C 0.3850(11) 1.0234(7) 0.0245(6) 0.036(4) Uiso 0.527(16) 1 d . . P C 3
C45 C 0.3057(14) 0.9833(10) -0.0088(7) 0.041(4) Uiso 0.527(16) 1 d . . P C 3
C46 C 0.3038(16) 0.9256(11) 0.0470(8) 0.037(5) Uiso 0.527(16) 1 d . . P C 3
C47 C 0.1735(11) 0.8390(10) 0.0151(7) 0.053(4) Uiso 0.527(16) 1 d . . P C 3
H47A H 0.192408 0.787076 -0.001477 0.080 Uiso 0.527(16) 1 calc R U P C 3
H47B H 0.168671 0.875556 -0.020980 0.080 Uiso 0.527(16) 1 calc R U P C 3
H47C H 0.111106 0.835379 0.039864 0.080 Uiso 0.527(16) 1 calc R U P C 3
O8B O 0.3936(10) 1.0741(6) -0.0019(5) 0.052(3) Uiso 0.473(16) 1 d . . P C 4
O9B O 0.2124(10) 0.9740(7) -0.0568(5) 0.061(4) Uiso 0.473(16) 1 d . . P C 4
N7B N 0.4108(11) 0.9435(8) 0.1087(8) 0.033(4) Uiso 0.473(16) 1 d . . P C 4
N8B N 0.2263(11) 0.8452(9) 0.0561(7) 0.042(5) Uiso 0.473(16) 1 d . . P C 4
C42B C 0.4716(16) 1.0124(13) 0.1273(10) 0.067(6) Uiso 0.473(16) 1 d . . P C 4
H42D H 0.511289 0.996159 0.161739 0.100 Uiso 0.473(16) 1 calc R U P C 4
H42E H 0.513111 1.029550 0.089831 0.100 Uiso 0.473(16) 1 calc R U P C 4
H42F H 0.429558 1.055726 0.142265 0.100 Uiso 0.473(16) 1 calc R U P C 4
C43B C 0.3457(18) 0.9498(12) 0.0596(8) 0.040(5) Uiso 0.473(16) 1 d . . P C 4
C44B C 0.3421(14) 1.0112(9) 0.0091(7) 0.036(4) Uiso 0.473(16) 1 d . . P C 4
C45B C 0.2668(17) 0.9687(12) -0.0101(10) 0.063(7) Uiso 0.473(16) 1 d . . P C 4
C46B C 0.2772(15) 0.9122(12) 0.0379(8) 0.041(6) Uiso 0.473(16) 1 d . . P C 4
C47B C 0.1659(13) 0.8044(13) 0.0102(9) 0.061(5) Uiso 0.473(16) 1 d . . P C 4
H47D H 0.173651 0.747546 0.014513 0.091 Uiso 0.473(16) 1 calc R U P C 4
H47E H 0.186200 0.820611 -0.033891 0.091 Uiso 0.473(16) 1 calc R U P C 4
H47F H 0.098287 0.818541 0.020079 0.091 Uiso 0.473(16) 1 calc R U P C 4


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cl1 C85 1.763(6) . ?
Cl2 C85 1.763(6) . ?
Cl3 C86 1.761(8) . ?
Cl4 C86 1.734(8) . ?
Cl5 C87 1.748(8) . ?
Cl6 C87 1.770(8) . ?
O1 C2 1.230(6) . ?
O2 C3 1.236(6) . ?
O3 C9 1.382(6) . ?
O3 C12 1.446(7) . ?
O4 C13 1.237(6) . ?
O5 C16 1.362(6) . ?
O5 C27B 1.425(7) . ?
O5 C27 1.425(7) . ?
O6 C20 1.350(6) . ?
O6 C31 1.430(6) . ?
O7 C35 1.238(6) . ?
O10 C51 1.370(7) . ?
O10 C54 1.422(7) . ?
O11 C55 1.227(7) . ?
O12 C58 1.350(6) . ?
O12 C69 1.429(6) . ?
O13 C62 1.351(7) . ?
O13 C73B 1.414(13) . ?
O13 C73 1.520(12) . ?
O14 C77 1.229(6) . ?
N1 C1 1.342(7) . ?
N1 C81 1.430(7) . ?
N1 C84 1.472(7) . ?
N2 C4 1.344(6) . ?
N2 C6 1.442(7) . ?
N2 C5 1.454(7) . ?
N3 C13 1.355(7) . ?
N3 C14 1.409(7) . ?
N3 H3 0.8800 . ?
N4 C14 1.331(7) . ?
N4 C25 1.400(6) . ?
N5 C22 1.325(6) . ?
N5 C23 1.378(6) . ?
N6 C35 1.343(7) . ?
N6 C36 1.395(7) . ?
N6 H6 0.8800 . ?
N9 C55 1.372(7) . ?
N9 C56 1.389(7) . ?
N9 H9 0.8800 . ?
N10 C56 1.317(7) . ?
N10 C67 1.380(7) . ?
N11 C64 1.286(7) . ?
N11 C65 1.387(7) . ?
N12 C77 1.331(7) . ?
N12 C78 1.441(7) . ?
N12 H12 0.8800 . ?
C1 C4 1.413(7) . ?
C1 C2 1.492(7) . ?
C2 C3 1.498(8) . ?
C3 C4 1.471(7) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C7 1.364(8) . ?
C6 C11 1.396(7) . ?
C7 C8 1.397(8) . ?
C7 H7 0.9500 . ?
C8 C9 1.404(8) . ?
C8 H8 0.9500 . ?
C9 C10 1.400(8) . ?
C10 C11 1.379(7) . ?
C10 C13 1.509(7) . ?
C11 H11 0.9500 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C14 C15 1.397(8) . ?
C15 C16 1.363(7) . ?
C15 H15 0.9500 . ?
C16 C17 1.438(7) . ?
C17 C18 1.402(7) . ?
C17 C25 1.414(7) . ?
C18 C19 1.369(7) . ?
C18 H18 0.9500 . ?
C19 C20 1.432(7) . ?
C19 C23 1.438(7) . ?
C20 C21 1.338(7) . ?
C21 C22 1.430(7) . ?
C21 H21 0.9500 . ?
C22 C35 1.509(7) . ?
C23 C24 1.426(7) . ?
C24 C25 1.403(7) . ?
C24 C26 1.498(7) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C31 C32 1.511(8) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C34 1.486(9) . ?
C32 C33 1.524(9) . ?
C32 H32 1.0000 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C36 C41 1.372(8) . ?
C36 C37 1.393(8) . ?
C37 C38 1.370(8) . ?
C37 H37 0.9500 . ?
C38 C39 1.365(8) . ?
C38 H38 0.9500 . ?
C39 C40 1.383(9) . ?
C39 N7 1.414(14) . ?
C39 N7B 1.505(17) . ?
C40 C41 1.353(8) . ?
C40 H40 0.9500 . ?
C41 H41 0.9500 . ?
C48 C49 1.384(9) . ?
C48 C53 1.387(9) . ?
C48 N8B 1.439(15) . ?
C48 N8 1.537(17) . ?
C49 C50 1.397(8) . ?
C49 H49 0.9500 . ?
C50 C51 1.447(8) . ?
C50 C55 1.476(8) . ?
C51 C52 1.386(8) . ?
C52 C53 1.370(9) . ?
C52 H52 0.9500 . ?
C53 H53 0.9500 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C56 C57 1.444(7) . ?
C57 C58 1.348(7) . ?
C57 H57 0.9500 . ?
C58 C59 1.450(7) . ?
C59 C60 1.368(7) . ?
C59 C67 1.428(7) . ?
C60 C61 1.413(7) . ?
C60 H60 0.9500 . ?
C61 C62 1.394(8) . ?
C61 C65 1.415(7) . ?
C62 C63 1.398(8) . ?
C63 C64 1.410(8) . ?
C63 H63 0.9500 . ?
C64 C77 1.526(8) . ?
C65 C66 1.403(8) . ?
C66 C67 1.410(7) . ?
C66 C68 1.514(8) . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 C70 1.508(8) . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C70 C71 1.522(8) . ?
C70 C72 1.530(8) . ?
C70 H70 1.0000 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C78 C83 1.384(7) . ?
C78 C79 1.397(8) . ?
C79 C80 1.364(7) . ?
C79 H79 0.9500 . ?
C80 C81 1.389(8) . ?
C80 H80 0.9500 . ?
C81 C82 1.390(8) . ?
C82 C83 1.399(7) . ?
C82 H82 0.9500 . ?
C83 H83 0.9500 . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C85 H85A 0.9900 . ?
C85 H85B 0.9900 . ?
C86 H86A 0.9900 . ?
C86 H86B 0.9900 . ?
C87 H87A 0.9900 . ?
C87 H87B 0.9900 . ?
C27 C28 1.644(13) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C30 1.497(17) . ?
C28 C29 1.540(16) . ?
C28 H28 1.0000 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C27B C28B 1.416(15) . ?
C27B H27C 0.9900 . ?
C27B H27D 0.9900 . ?
C28B C29B 1.54(2) . ?
C28B C30B 1.55(2) . ?
C28B H28B 1.0000 . ?
C29B H29D 0.9800 . ?
C29B H29E 0.9800 . ?
C29B H29F 0.9800 . ?
C30B H30D 0.9800 . ?
C30B H30E 0.9800 . ?
C30B H30F 0.9800 . ?
C73 C74 1.462(16) . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C74 C76 1.508(18) . ?
C74 C75 1.55(2) . ?
C74 H74 1.0000 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C73B C74B 1.60(2) . ?
C73B H73C 0.9900 . ?
C73B H73D 0.9900 . ?
C74B C76B 1.58(2) . ?
C74B C75B 1.58(2) . ?
C74B H74B 1.0000 . ?
C75B H75D 0.9800 . ?
C75B H75E 0.9800 . ?
C75B H75F 0.9800 . ?
C76B H76D 0.9800 . ?
C76B H76E 0.9800 . ?
C76B H76F 0.9800 . ?
O8 C44 1.265(16) . ?
O9 C45 1.188(18) . ?
N7 C43 1.364(19) . ?
N7 C42 1.44(2) . ?
N8 C46 1.25(2) . ?
N8 C47 1.53(2) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 C46 1.35(3) . ?
C43 C44 1.464(19) . ?
C44 C45 1.52(2) . ?
C45 C46 1.52(2) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
O8B C44B 1.30(2) . ?
O9B C45B 1.28(2) . ?
N7B C43B 1.43(2) . ?
N7B C42B 1.52(3) . ?
N8B C46B 1.38(3) . ?
N8B C47B 1.50(2) . ?
C42B H42D 0.9800 . ?
C42B H42E 0.9800 . ?
C42B H42F 0.9800 . ?
C43B C46B 1.27(3) . ?
C43B C44B 1.48(2) . ?
C43B C45B 1.92(3) . ?
C44B C45B 1.37(3) . ?
C44B C46B 1.99(3) . ?
C45B C46B 1.40(3) . ?
C47B H47D 0.9800 . ?
C47B H47E 0.9800 . ?
C47B H47F 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C9 O3 C12 119.5(4) . . ?
C16 O5 C27B 118.0(4) . . ?
C16 O5 C27 118.0(4) . . ?
C20 O6 C31 120.2(4) . . ?
C51 O10 C54 117.7(5) . . ?
C58 O12 C69 118.6(4) . . ?
C62 O13 C73B 121.0(6) . . ?
C62 O13 C73 120.2(6) . . ?
C1 N1 C81 119.4(5) . . ?
C1 N1 C84 120.8(4) . . ?
C81 N1 C84 119.7(4) . . ?
C4 N2 C6 121.3(4) . . ?
C4 N2 C5 120.5(4) . . ?
C6 N2 C5 117.5(4) . . ?
C13 N3 C14 127.4(5) . . ?
C13 N3 H3 116.3 . . ?
C14 N3 H3 116.3 . . ?
C14 N4 C25 116.5(4) . . ?
C22 N5 C23 117.4(4) . . ?
C35 N6 C36 131.8(5) . . ?
C35 N6 H6 114.1 . . ?
C36 N6 H6 114.1 . . ?
C55 N9 C56 129.5(5) . . ?
C55 N9 H9 115.3 . . ?
C56 N9 H9 115.3 . . ?
C56 N10 C67 118.2(4) . . ?
C64 N11 C65 117.3(5) . . ?
C77 N12 C78 130.2(5) . . ?
C77 N12 H12 114.9 . . ?
C78 N12 H12 114.9 . . ?
N1 C1 C4 136.5(5) . . ?
N1 C1 C2 132.2(5) . . ?
C4 C1 C2 91.2(4) . . ?
O1 C2 C1 135.7(5) . . ?
O1 C2 C3 136.3(5) . . ?
C1 C2 C3 87.9(4) . . ?
O2 C3 C4 136.0(5) . . ?
O2 C3 C2 135.3(5) . . ?
C4 C3 C2 88.7(4) . . ?
N2 C4 C1 135.9(5) . . ?
N2 C4 C3 132.1(5) . . ?
C1 C4 C3 92.0(4) . . ?
N2 C5 H5A 109.5 . . ?
N2 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
N2 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C7 C6 C11 119.0(5) . . ?
C7 C6 N2 121.9(5) . . ?
C11 C6 N2 119.1(5) . . ?
C6 C7 C8 121.4(5) . . ?
C6 C7 H7 119.3 . . ?
C8 C7 H7 119.3 . . ?
C7 C8 C9 118.6(6) . . ?
C7 C8 H8 120.7 . . ?
C9 C8 H8 120.7 . . ?
O3 C9 C10 117.7(5) . . ?
O3 C9 C8 121.5(5) . . ?
C10 C9 C8 120.7(5) . . ?
C11 C10 C9 118.2(5) . . ?
C11 C10 C13 114.9(5) . . ?
C9 C10 C13 126.9(5) . . ?
C10 C11 C6 122.0(5) . . ?
C10 C11 H11 119.0 . . ?
C6 C11 H11 119.0 . . ?
O3 C12 H12A 109.5 . . ?
O3 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
O3 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
O4 C13 N3 122.9(5) . . ?
O4 C13 C10 119.4(5) . . ?
N3 C13 C10 117.7(5) . . ?
N4 C14 C15 126.5(5) . . ?
N4 C14 N3 110.8(5) . . ?
C15 C14 N3 122.7(5) . . ?
C16 C15 C14 117.1(5) . . ?
C16 C15 H15 121.4 . . ?
C14 C15 H15 121.4 . . ?
O5 C16 C15 124.6(5) . . ?
O5 C16 C17 114.6(4) . . ?
C15 C16 C17 120.8(5) . . ?
C18 C17 C25 120.3(4) . . ?
C18 C17 C16 122.3(5) . . ?
C25 C17 C16 117.4(4) . . ?
C19 C18 C17 120.2(5) . . ?
C19 C18 H18 119.9 . . ?
C17 C18 H18 119.9 . . ?
C18 C19 C20 122.9(5) . . ?
C18 C19 C23 120.0(5) . . ?
C20 C19 C23 117.1(5) . . ?
C21 C20 O6 125.8(5) . . ?
C21 C20 C19 121.2(5) . . ?
O6 C20 C19 113.0(4) . . ?
C20 C21 C22 117.6(5) . . ?
C20 C21 H21 121.2 . . ?
C22 C21 H21 121.2 . . ?
N5 C22 C21 125.1(5) . . ?
N5 C22 C35 115.5(5) . . ?
C21 C22 C35 119.3(4) . . ?
N5 C23 C24 117.7(5) . . ?
N5 C23 C19 121.6(4) . . ?
C24 C23 C19 120.8(4) . . ?
C25 C24 C23 117.2(5) . . ?
C25 C24 C26 121.5(5) . . ?
C23 C24 C26 121.2(5) . . ?
N4 C25 C24 116.9(5) . . ?
N4 C25 C17 121.7(5) . . ?
C24 C25 C17 121.4(4) . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
O6 C31 C32 109.0(4) . . ?
O6 C31 H31A 109.9 . . ?
C32 C31 H31A 109.9 . . ?
O6 C31 H31B 109.9 . . ?
C32 C31 H31B 109.9 . . ?
H31A C31 H31B 108.3 . . ?
C34 C32 C31 108.0(6) . . ?
C34 C32 C33 114.1(6) . . ?
C31 C32 C33 112.3(5) . . ?
C34 C32 H32 107.4 . . ?
C31 C32 H32 107.4 . . ?
C33 C32 H32 107.4 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
O7 C35 N6 125.9(5) . . ?
O7 C35 C22 121.7(5) . . ?
N6 C35 C22 112.3(4) . . ?
C41 C36 C37 118.4(5) . . ?
C41 C36 N6 117.9(5) . . ?
C37 C36 N6 123.7(5) . . ?
C38 C37 C36 119.5(5) . . ?
C38 C37 H37 120.2 . . ?
C36 C37 H37 120.2 . . ?
C39 C38 C37 121.9(6) . . ?
C39 C38 H38 119.0 . . ?
C37 C38 H38 119.0 . . ?
C38 C39 C40 117.8(5) . . ?
C38 C39 N7 127.0(8) . . ?
C40 C39 N7 114.2(8) . . ?
C38 C39 N7B 115.1(8) . . ?
C40 C39 N7B 127.0(8) . . ?
C41 C40 C39 121.2(6) . . ?
C41 C40 H40 119.4 . . ?
C39 C40 H40 119.4 . . ?
C40 C41 C36 121.1(6) . . ?
C40 C41 H41 119.5 . . ?
C36 C41 H41 119.5 . . ?
C49 C48 C53 120.1(6) . . ?
C49 C48 N8B 113.0(8) . . ?
C53 C48 N8B 126.2(8) . . ?
C49 C48 N8 124.5(8) . . ?
C53 C48 N8 114.8(8) . . ?
C48 C49 C50 121.0(6) . . ?
C48 C49 H49 119.5 . . ?
C50 C49 H49 119.5 . . ?
C49 C50 C51 117.8(6) . . ?
C49 C50 C55 115.1(6) . . ?
C51 C50 C55 127.1(6) . . ?
O10 C51 C52 123.2(5) . . ?
O10 C51 C50 117.2(5) . . ?
C52 C51 C50 119.6(6) . . ?
C53 C52 C51 120.7(6) . . ?
C53 C52 H52 119.6 . . ?
C51 C52 H52 119.6 . . ?
C52 C53 C48 120.7(6) . . ?
C52 C53 H53 119.6 . . ?
C48 C53 H53 119.6 . . ?
O10 C54 H54A 109.5 . . ?
O10 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
O10 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
O11 C55 N9 122.7(5) . . ?
O11 C55 C50 120.9(5) . . ?
N9 C55 C50 116.4(5) . . ?
N10 C56 N9 112.7(5) . . ?
N10 C56 C57 124.7(5) . . ?
N9 C56 C57 122.6(5) . . ?
C58 C57 C56 117.2(5) . . ?
C58 C57 H57 121.4 . . ?
C56 C57 H57 121.4 . . ?
C57 C58 O12 125.3(5) . . ?
C57 C58 C59 121.3(5) . . ?
O12 C58 C59 113.4(4) . . ?
C60 C59 C67 121.7(5) . . ?
C60 C59 C58 121.7(5) . . ?
C67 C59 C58 116.5(5) . . ?
C59 C60 C61 119.4(5) . . ?
C59 C60 H60 120.3 . . ?
C61 C60 H60 120.3 . . ?
C62 C61 C60 121.3(5) . . ?
C62 C61 C65 118.8(5) . . ?
C60 C61 C65 119.9(5) . . ?
O13 C62 C61 115.8(5) . . ?
O13 C62 C63 124.1(5) . . ?
C61 C62 C63 120.0(5) . . ?
C62 C63 C64 115.7(5) . . ?
C62 C63 H63 122.2 . . ?
C64 C63 H63 122.2 . . ?
N11 C64 C63 127.2(5) . . ?
N11 C64 C77 115.2(5) . . ?
C63 C64 C77 117.6(5) . . ?
N11 C65 C66 118.3(5) . . ?
N11 C65 C61 121.0(5) . . ?
C66 C65 C61 120.7(5) . . ?
C65 C66 C67 119.2(5) . . ?
C65 C66 C68 120.5(5) . . ?
C67 C66 C68 120.3(5) . . ?
N10 C67 C66 118.8(5) . . ?
N10 C67 C59 122.1(5) . . ?
C66 C67 C59 119.1(5) . . ?
C66 C68 H68A 109.5 . . ?
C66 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C66 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
O12 C69 C70 107.5(4) . . ?
O12 C69 H69A 110.2 . . ?
C70 C69 H69A 110.2 . . ?
O12 C69 H69B 110.2 . . ?
C70 C69 H69B 110.2 . . ?
H69A C69 H69B 108.5 . . ?
C69 C70 C71 109.7(5) . . ?
C69 C70 C72 111.1(5) . . ?
C71 C70 C72 111.8(5) . . ?
C69 C70 H70 108.1 . . ?
C71 C70 H70 108.1 . . ?
C72 C70 H70 108.1 . . ?
C70 C71 H71A 109.5 . . ?
C70 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
C70 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C70 C72 H72A 109.5 . . ?
C70 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C70 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
O14 C77 N12 126.4(5) . . ?
O14 C77 C64 122.2(5) . . ?
N12 C77 C64 111.4(5) . . ?
C83 C78 C79 121.3(5) . . ?
C83 C78 N12 122.9(5) . . ?
C79 C78 N12 115.7(5) . . ?
C80 C79 C78 119.6(5) . . ?
C80 C79 H79 120.2 . . ?
C78 C79 H79 120.2 . . ?
C79 C80 C81 120.3(5) . . ?
C79 C80 H80 119.8 . . ?
C81 C80 H80 119.8 . . ?
C80 C81 C82 119.9(5) . . ?
C80 C81 N1 121.3(5) . . ?
C82 C81 N1 118.9(5) . . ?
C81 C82 C83 120.4(5) . . ?
C81 C82 H82 119.8 . . ?
C83 C82 H82 119.8 . . ?
C78 C83 C82 118.3(5) . . ?
C78 C83 H83 120.9 . . ?
C82 C83 H83 120.9 . . ?
N1 C84 H84A 109.5 . . ?
N1 C84 H84B 109.5 . . ?
H84A C84 H84B 109.5 . . ?
N1 C84 H84C 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
Cl1 C85 Cl2 111.8(3) . . ?
Cl1 C85 H85A 109.3 . . ?
Cl2 C85 H85A 109.3 . . ?
Cl1 C85 H85B 109.3 . . ?
Cl2 C85 H85B 109.3 . . ?
H85A C85 H85B 107.9 . . ?
Cl4 C86 Cl3 112.6(4) . . ?
Cl4 C86 H86A 109.1 . . ?
Cl3 C86 H86A 109.1 . . ?
Cl4 C86 H86B 109.1 . . ?
Cl3 C86 H86B 109.1 . . ?
H86A C86 H86B 107.8 . . ?
Cl5 C87 Cl6 109.9(4) . . ?
Cl5 C87 H87A 109.7 . . ?
Cl6 C87 H87A 109.7 . . ?
Cl5 C87 H87B 109.7 . . ?
Cl6 C87 H87B 109.7 . . ?
H87A C87 H87B 108.2 . . ?
O5 C27 C28 105.8(6) . . ?
O5 C27 H27A 110.6 . . ?
C28 C27 H27A 110.6 . . ?
O5 C27 H27B 110.6 . . ?
C28 C27 H27B 110.6 . . ?
H27A C27 H27B 108.7 . . ?
C30 C28 C29 111.6(10) . . ?
C30 C28 C27 113.5(9) . . ?
C29 C28 C27 107.5(8) . . ?
C30 C28 H28 108.0 . . ?
C29 C28 H28 108.0 . . ?
C27 C28 H28 108.0 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C28B C27B O5 112.4(8) . . ?
C28B C27B H27C 109.1 . . ?
O5 C27B H27C 109.1 . . ?
C28B C27B H27D 109.1 . . ?
O5 C27B H27D 109.1 . . ?
H27C C27B H27D 107.9 . . ?
C27B C28B C29B 106.8(12) . . ?
C27B C28B C30B 117.1(13) . . ?
C29B C28B C30B 109.9(14) . . ?
C27B C28B H28B 107.6 . . ?
C29B C28B H28B 107.6 . . ?
C30B C28B H28B 107.6 . . ?
C28B C29B H29D 109.5 . . ?
C28B C29B H29E 109.5 . . ?
H29D C29B H29E 109.5 . . ?
C28B C29B H29F 109.5 . . ?
H29D C29B H29F 109.5 . . ?
H29E C29B H29F 109.5 . . ?
C28B C30B H30D 109.5 . . ?
C28B C30B H30E 109.5 . . ?
H30D C30B H30E 109.5 . . ?
C28B C30B H30F 109.5 . . ?
H30D C30B H30F 109.5 . . ?
H30E C30B H30F 109.5 . . ?
C74 C73 O13 105.0(9) . . ?
C74 C73 H73A 110.7 . . ?
O13 C73 H73A 110.7 . . ?
C74 C73 H73B 110.7 . . ?
O13 C73 H73B 110.7 . . ?
H73A C73 H73B 108.8 . . ?
C73 C74 C76 111.5(11) . . ?
C73 C74 C75 115.1(12) . . ?
C76 C74 C75 106.7(12) . . ?
C73 C74 H74 107.7 . . ?
C76 C74 H74 107.7 . . ?
C75 C74 H74 107.7 . . ?
C74 C75 H75A 109.5 . . ?
C74 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
C74 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C74 C76 H76A 109.5 . . ?
C74 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
C74 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
O13 C73B C74B 110.6(10) . . ?
O13 C73B H73C 109.5 . . ?
C74B C73B H73C 109.5 . . ?
O13 C73B H73D 109.5 . . ?
C74B C73B H73D 109.5 . . ?
H73C C73B H73D 108.1 . . ?
C76B C74B C75B 112.8(13) . . ?
C76B C74B C73B 112.3(11) . . ?
C75B C74B C73B 104.3(12) . . ?
C76B C74B H74B 109.1 . . ?
C75B C74B H74B 109.1 . . ?
C73B C74B H74B 109.1 . . ?
C74B C75B H75D 109.5 . . ?
C74B C75B H75E 109.5 . . ?
H75D C75B H75E 109.5 . . ?
C74B C75B H75F 109.5 . . ?
H75D C75B H75F 109.5 . . ?
H75E C75B H75F 109.5 . . ?
C74B C76B H76D 109.5 . . ?
C74B C76B H76E 109.5 . . ?
H76D C76B H76E 109.5 . . ?
C74B C76B H76F 109.5 . . ?
H76D C76B H76F 109.5 . . ?
H76E C76B H76F 109.5 . . ?
C43 N7 C39 112.3(12) . . ?
C43 N7 C42 122.1(13) . . ?
C39 N7 C42 121.6(11) . . ?
C46 N8 C47 126.1(18) . . ?
C46 N8 C48 127.0(13) . . ?
C47 N8 C48 105.2(13) . . ?
N7 C42 H42A 109.5 . . ?
N7 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
N7 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C46 C43 N7 137.8(13) . . ?
C46 C43 C44 93.4(13) . . ?
N7 C43 C44 128.7(12) . . ?
O8 C44 C43 133.8(14) . . ?
O8 C44 C45 137.2(13) . . ?
C43 C44 C45 88.5(11) . . ?
O9 C45 C46 139(2) . . ?
O9 C45 C44 136.0(16) . . ?
C46 C45 C44 85.0(14) . . ?
N8 C46 C43 138.8(15) . . ?
N8 C46 C45 128(2) . . ?
C43 C46 C45 92.9(17) . . ?
N8 C47 H47A 109.5 . . ?
N8 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
N8 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C43B N7B C39 126.1(13) . . ?
C43B N7B C42B 122.0(18) . . ?
C39 N7B C42B 111.1(14) . . ?
C46B N8B C48 113.3(13) . . ?
C46B N8B C47B 121.1(14) . . ?
C48 N8B C47B 124.8(12) . . ?
N7B C42B H42D 109.5 . . ?
N7B C42B H42E 109.5 . . ?
H42D C42B H42E 109.5 . . ?
N7B C42B H42F 109.5 . . ?
H42D C42B H42F 109.5 . . ?
H42E C42B H42F 109.5 . . ?
C46B C43B N7B 139.7(16) . . ?
C46B C43B C44B 92.1(17) . . ?
N7B C43B C44B 128(2) . . ?
N7B C43B C45B 173(2) . . ?
O8B C44B C45B 144.6(16) . . ?
O8B C44B C43B 131(2) . . ?
C45B C44B C43B 84.5(16) . . ?
O8B C44B C46B 170.5(16) . . ?
O9B C45B C44B 134.8(19) . . ?
O9B C45B C46B 133(2) . . ?
C44B C45B C46B 91.6(16) . . ?
O9B C45B C43B 174.3(18) . . ?
C43B C46B N8B 135.3(16) . . ?
C43B C46B C45B 91.7(17) . . ?
N8B C46B C45B 132.8(17) . . ?
N8B C46B C44B 175.9(15) . . ?
N8B C47B H47D 109.5 . . ?
N8B C47B H47E 109.5 . . ?
H47D C47B H47E 109.5 . . ?
N8B C47B H47F 109.5 . . ?
H47D C47B H47F 109.5 . . ?
H47E C47B H47F 109.5 . . ?

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
C81 N1 C1 C4 20.0(10) . . . . ?
C84 N1 C1 C4 -162.8(6) . . . . ?
C81 N1 C1 C2 -153.8(6) . . . . ?
C84 N1 C1 C2 23.4(9) . . . . ?
N1 C1 C2 O1 -10.0(11) . . . . ?
C4 C1 C2 O1 174.3(7) . . . . ?
N1 C1 C2 C3 172.9(6) . . . . ?
C4 C1 C2 C3 -2.8(4) . . . . ?
O1 C2 C3 O2 7.6(12) . . . . ?
C1 C2 C3 O2 -175.3(7) . . . . ?
O1 C2 C3 C4 -174.3(7) . . . . ?
C1 C2 C3 C4 2.7(4) . . . . ?
C6 N2 C4 C1 28.4(9) . . . . ?
C5 N2 C4 C1 -161.7(6) . . . . ?
C6 N2 C4 C3 -149.3(6) . . . . ?
C5 N2 C4 C3 20.7(9) . . . . ?
N1 C1 C4 N2 9.2(12) . . . . ?
C2 C1 C4 N2 -175.4(6) . . . . ?
N1 C1 C4 C3 -172.5(7) . . . . ?
C2 C1 C4 C3 2.9(4) . . . . ?
O2 C3 C4 N2 -6.5(11) . . . . ?
C2 C3 C4 N2 175.5(6) . . . . ?
O2 C3 C4 C1 175.1(7) . . . . ?
C2 C3 C4 C1 -2.9(4) . . . . ?
C4 N2 C6 C7 34.9(7) . . . . ?
C5 N2 C6 C7 -135.4(5) . . . . ?
C4 N2 C6 C11 -145.4(5) . . . . ?
C5 N2 C6 C11 44.4(6) . . . . ?
C11 C6 C7 C8 0.9(8) . . . . ?
N2 C6 C7 C8 -179.3(5) . . . . ?
C6 C7 C8 C9 -0.8(8) . . . . ?
C12 O3 C9 C10 -179.1(5) . . . . ?
C12 O3 C9 C8 0.8(7) . . . . ?
C7 C8 C9 O3 179.3(5) . . . . ?
C7 C8 C9 C10 -0.8(7) . . . . ?
O3 C9 C10 C11 -177.8(4) . . . . ?
C8 C9 C10 C11 2.3(7) . . . . ?
O3 C9 C10 C13 0.3(8) . . . . ?
C8 C9 C10 C13 -179.6(5) . . . . ?
C9 C10 C11 C6 -2.3(7) . . . . ?
C13 C10 C11 C6 179.4(5) . . . . ?
C7 C6 C11 C10 0.7(8) . . . . ?
N2 C6 C11 C10 -179.1(5) . . . . ?
C14 N3 C13 O4 -1.7(8) . . . . ?
C14 N3 C13 C10 177.7(5) . . . . ?
C11 C10 C13 O4 -7.2(7) . . . . ?
C9 C10 C13 O4 174.7(5) . . . . ?
C11 C10 C13 N3 173.4(5) . . . . ?
C9 C10 C13 N3 -4.7(8) . . . . ?
C25 N4 C14 C15 -0.3(8) . . . . ?
C25 N4 C14 N3 -179.5(4) . . . . ?
C13 N3 C14 N4 -170.0(5) . . . . ?
C13 N3 C14 C15 10.8(8) . . . . ?
N4 C14 C15 C16 2.1(8) . . . . ?
N3 C14 C15 C16 -178.8(5) . . . . ?
C27B O5 C16 C15 -16.2(8) . . . . ?
C27 O5 C16 C15 -16.2(8) . . . . ?
C27B O5 C16 C17 163.5(5) . . . . ?
C27 O5 C16 C17 163.5(5) . . . . ?
C14 C15 C16 O5 177.3(5) . . . . ?
C14 C15 C16 C17 -2.4(8) . . . . ?
O5 C16 C17 C18 3.5(7) . . . . ?
C15 C16 C17 C18 -176.8(5) . . . . ?
O5 C16 C17 C25 -178.7(4) . . . . ?
C15 C16 C17 C25 1.0(7) . . . . ?
C25 C17 C18 C19 0.4(8) . . . . ?
C16 C17 C18 C19 178.1(5) . . . . ?
C17 C18 C19 C20 -179.5(5) . . . . ?
C17 C18 C19 C23 1.4(8) . . . . ?
C31 O6 C20 C21 4.4(8) . . . . ?
C31 O6 C20 C19 -177.1(4) . . . . ?
C18 C19 C20 C21 178.7(5) . . . . ?
C23 C19 C20 C21 -2.2(7) . . . . ?
C18 C19 C20 O6 0.1(7) . . . . ?
C23 C19 C20 O6 179.3(4) . . . . ?
O6 C20 C21 C22 -179.5(5) . . . . ?
C19 C20 C21 C22 2.1(7) . . . . ?
C23 N5 C22 C21 -1.5(7) . . . . ?
C23 N5 C22 C35 175.5(4) . . . . ?
C20 C21 C22 N5 -0.2(8) . . . . ?
C20 C21 C22 C35 -177.2(5) . . . . ?
C22 N5 C23 C24 -177.5(4) . . . . ?
C22 N5 C23 C19 1.4(7) . . . . ?
C18 C19 C23 N5 179.5(5) . . . . ?
C20 C19 C23 N5 0.4(7) . . . . ?
C18 C19 C23 C24 -1.6(7) . . . . ?
C20 C19 C23 C24 179.2(4) . . . . ?
N5 C23 C24 C25 178.9(4) . . . . ?
C19 C23 C24 C25 0.0(7) . . . . ?
N5 C23 C24 C26 -1.1(7) . . . . ?
C19 C23 C24 C26 -180.0(5) . . . . ?
C14 N4 C25 C24 179.6(4) . . . . ?
C14 N4 C25 C17 -1.2(7) . . . . ?
C23 C24 C25 N4 -178.9(4) . . . . ?
C26 C24 C25 N4 1.1(7) . . . . ?
C23 C24 C25 C17 1.8(7) . . . . ?
C26 C24 C25 C17 -178.2(5) . . . . ?
C18 C17 C25 N4 178.7(4) . . . . ?
C16 C17 C25 N4 0.8(7) . . . . ?
C18 C17 C25 C24 -2.1(8) . . . . ?
C16 C17 C25 C24 -179.9(5) . . . . ?
C20 O6 C31 C32 -173.3(5) . . . . ?
O6 C31 C32 C34 178.4(5) . . . . ?
O6 C31 C32 C33 -55.0(7) . . . . ?
C36 N6 C35 O7 11.2(9) . . . . ?
C36 N6 C35 C22 -170.4(5) . . . . ?
N5 C22 C35 O7 -167.2(4) . . . . ?
C21 C22 C35 O7 10.0(7) . . . . ?
N5 C22 C35 N6 14.3(6) . . . . ?
C21 C22 C35 N6 -168.5(5) . . . . ?
C35 N6 C36 C41 176.6(5) . . . . ?
C35 N6 C36 C37 -3.1(9) . . . . ?
C41 C36 C37 C38 -2.0(8) . . . . ?
N6 C36 C37 C38 177.8(5) . . . . ?
C36 C37 C38 C39 -0.6(9) . . . . ?
C37 C38 C39 C40 2.5(9) . . . . ?
C37 C38 C39 N7 170.4(9) . . . . ?
C37 C38 C39 N7B -174.0(8) . . . . ?
C38 C39 C40 C41 -1.7(9) . . . . ?
N7 C39 C40 C41 -171.1(8) . . . . ?
N7B C39 C40 C41 174.2(9) . . . . ?
C39 C40 C41 C36 -0.8(9) . . . . ?
C37 C36 C41 C40 2.7(9) . . . . ?
N6 C36 C41 C40 -177.1(5) . . . . ?
C53 C48 C49 C50 -0.5(10) . . . . ?
N8B C48 C49 C50 -171.5(8) . . . . ?
N8 C48 C49 C50 170.3(9) . . . . ?
C48 C49 C50 C51 1.1(9) . . . . ?
C48 C49 C50 C55 -178.1(5) . . . . ?
C54 O10 C51 C52 11.6(8) . . . . ?
C54 O10 C51 C50 -168.6(5) . . . . ?
C49 C50 C51 O10 179.7(5) . . . . ?
C55 C50 C51 O10 -1.2(8) . . . . ?
C49 C50 C51 C52 -0.5(8) . . . . ?
C55 C50 C51 C52 178.6(6) . . . . ?
O10 C51 C52 C53 179.1(6) . . . . ?
C50 C51 C52 C53 -0.7(9) . . . . ?
C51 C52 C53 C48 1.4(10) . . . . ?
C49 C48 C53 C52 -0.8(10) . . . . ?
N8B C48 C53 C52 168.9(10) . . . . ?
N8 C48 C53 C52 -172.4(8) . . . . ?
C56 N9 C55 O11 -5.9(8) . . . . ?
C56 N9 C55 C50 172.2(5) . . . . ?
C49 C50 C55 O11 9.7(7) . . . . ?
C51 C50 C55 O11 -169.4(5) . . . . ?
C49 C50 C55 N9 -168.4(5) . . . . ?
C51 C50 C55 N9 12.5(8) . . . . ?
C67 N10 C56 N9 -178.6(4) . . . . ?
C67 N10 C56 C57 2.7(7) . . . . ?
C55 N9 C56 N10 -179.8(5) . . . . ?
C55 N9 C56 C57 -1.0(8) . . . . ?
N10 C56 C57 C58 -1.9(8) . . . . ?
N9 C56 C57 C58 179.5(5) . . . . ?
C56 C57 C58 O12 -178.8(4) . . . . ?
C56 C57 C58 C59 0.0(7) . . . . ?
C69 O12 C58 C57 -6.6(7) . . . . ?
C69 O12 C58 C59 174.5(4) . . . . ?
C57 C58 C59 C60 -177.3(5) . . . . ?
O12 C58 C59 C60 1.6(7) . . . . ?
C57 C58 C59 C67 0.9(7) . . . . ?
O12 C58 C59 C67 179.8(4) . . . . ?
C67 C59 C60 C61 2.3(8) . . . . ?
C58 C59 C60 C61 -179.6(5) . . . . ?
C59 C60 C61 C62 179.0(5) . . . . ?
C59 C60 C61 C65 -0.4(8) . . . . ?
C73B O13 C62 C61 -147.4(8) . . . . ?
C73 O13 C62 C61 166.9(7) . . . . ?
C73B O13 C62 C63 30.7(10) . . . . ?
C73 O13 C62 C63 -15.0(10) . . . . ?
C60 C61 C62 O13 -1.2(8) . . . . ?
C65 C61 C62 O13 178.2(5) . . . . ?
C60 C61 C62 C63 -179.4(5) . . . . ?
C65 C61 C62 C63 0.1(8) . . . . ?
O13 C62 C63 C64 -177.8(5) . . . . ?
C61 C62 C63 C64 0.1(8) . . . . ?
C65 N11 C64 C63 0.4(8) . . . . ?
C65 N11 C64 C77 -178.6(4) . . . . ?
C62 C63 C64 N11 -0.4(9) . . . . ?
C62 C63 C64 C77 178.6(5) . . . . ?
C64 N11 C65 C66 -179.9(5) . . . . ?
C64 N11 C65 C61 -0.1(7) . . . . ?
C62 C61 C65 N11 -0.1(8) . . . . ?
C60 C61 C65 N11 179.4(5) . . . . ?
C62 C61 C65 C66 179.6(5) . . . . ?
C60 C61 C65 C66 -0.9(8) . . . . ?
N11 C65 C66 C67 -179.9(4) . . . . ?
C61 C65 C66 C67 0.4(8) . . . . ?
N11 C65 C66 C68 1.8(7) . . . . ?
C61 C65 C66 C68 -178.0(5) . . . . ?
C56 N10 C67 C66 179.3(4) . . . . ?
C56 N10 C67 C59 -1.7(7) . . . . ?
C65 C66 C67 N10 -179.6(5) . . . . ?
C68 C66 C67 N10 -1.2(7) . . . . ?
C65 C66 C67 C59 1.4(7) . . . . ?
C68 C66 C67 C59 179.7(5) . . . . ?
C60 C59 C67 N10 178.2(5) . . . . ?
C58 C59 C67 N10 0.0(7) . . . . ?
C60 C59 C67 C66 -2.8(8) . . . . ?
C58 C59 C67 C66 179.0(4) . . . . ?
C58 O12 C69 C70 -179.2(4) . . . . ?
O12 C69 C70 C71 -171.6(4) . . . . ?
O12 C69 C70 C72 64.3(6) . . . . ?
C78 N12 C77 O14 6.4(9) . . . . ?
C78 N12 C77 C64 -172.8(5) . . . . ?
N11 C64 C77 O14 -177.5(5) . . . . ?
C63 C64 C77 O14 3.4(8) . . . . ?
N11 C64 C77 N12 1.7(7) . . . . ?
C63 C64 C77 N12 -177.4(5) . . . . ?
C77 N12 C78 C83 3.0(8) . . . . ?
C77 N12 C78 C79 179.6(5) . . . . ?
C83 C78 C79 C80 1.9(8) . . . . ?
N12 C78 C79 C80 -174.8(5) . . . . ?
C78 C79 C80 C81 2.5(8) . . . . ?
C79 C80 C81 C82 -5.5(8) . . . . ?
C79 C80 C81 N1 175.4(5) . . . . ?
C1 N1 C81 C80 -137.1(5) . . . . ?
C84 N1 C81 C80 45.6(7) . . . . ?
C1 N1 C81 C82 43.7(7) . . . . ?
C84 N1 C81 C82 -133.5(6) . . . . ?
C80 C81 C82 C83 4.2(8) . . . . ?
N1 C81 C82 C83 -176.6(4) . . . . ?
C79 C78 C83 C82 -3.1(8) . . . . ?
N12 C78 C83 C82 173.4(5) . . . . ?
C81 C82 C83 C78 0.0(8) . . . . ?
C16 O5 C27 C28 -71.2(7) . . . . ?
O5 C27 C28 C30 -47.9(11) . . . . ?
O5 C27 C28 C29 -171.8(8) . . . . ?
C16 O5 C27B C28B -165.3(7) . . . . ?
O5 C27B C28B C29B 71.9(12) . . . . ?
O5 C27B C28B C30B -51.7(15) . . . . ?
C62 O13 C73 C74 -174.6(7) . . . . ?
O13 C73 C74 C76 69.4(12) . . . . ?
O13 C73 C74 C75 -52.3(15) . . . . ?
C62 O13 C73B C74B 148.3(8) . . . . ?
O13 C73B C74B C76B 50.6(14) . . . . ?
O13 C73B C74B C75B -71.9(14) . . . . ?
C38 C39 N7 C43 45.0(14) . . . . ?
C40 C39 N7 C43 -146.8(9) . . . . ?
C38 C39 N7 C42 -113.2(12) . . . . ?
C40 C39 N7 C42 55.1(13) . . . . ?
C49 C48 N8 C46 -118.6(15) . . . . ?
C53 C48 N8 C46 52.6(15) . . . . ?
C49 C48 N8 C47 75.4(12) . . . . ?
C53 C48 N8 C47 -113.4(10) . . . . ?
C39 N7 C43 C46 32.2(19) . . . . ?
C42 N7 C43 C46 -169.8(15) . . . . ?
C39 N7 C43 C44 -151.8(11) . . . . ?
C42 N7 C43 C44 6.2(19) . . . . ?
C46 C43 C44 O8 -177.3(14) . . . . ?
N7 C43 C44 O8 5(2) . . . . ?
C46 C43 C44 C45 -4.4(10) . . . . ?
N7 C43 C44 C45 178.3(12) . . . . ?
O8 C44 C45 O9 -7(3) . . . . ?
C43 C44 C45 O9 -179.6(17) . . . . ?
O8 C44 C45 C46 176.4(15) . . . . ?
C43 C44 C45 C46 3.9(9) . . . . ?
C47 N8 C46 C43 -173.1(15) . . . . ?
C48 N8 C46 C43 24(3) . . . . ?
C47 N8 C46 C45 5(2) . . . . ?
C48 N8 C46 C45 -158.0(13) . . . . ?
N7 C43 C46 N8 0(3) . . . . ?
C44 C43 C46 N8 -176.8(18) . . . . ?
N7 C43 C46 C45 -178.7(14) . . . . ?
C44 C43 C46 C45 4.4(10) . . . . ?
O9 C45 C46 N8 1(3) . . . . ?
C44 C45 C46 N8 176.8(15) . . . . ?
O9 C45 C46 C43 179.5(18) . . . . ?
C44 C45 C46 C43 -4.3(10) . . . . ?
C38 C39 N7B C43B 42.6(16) . . . . ?
C40 C39 N7B C43B -133.5(14) . . . . ?
C38 C39 N7B C42B -127.2(12) . . . . ?
C40 C39 N7B C42B 56.7(14) . . . . ?
C49 C48 N8B C46B -133.9(11) . . . . ?
C53 C48 N8B C46B 55.7(15) . . . . ?
C49 C48 N8B C47B 56.4(16) . . . . ?
C53 C48 N8B C47B -113.9(14) . . . . ?
C39 N7B C43B C46B 24(3) . . . . ?
C42B N7B C43B C46B -167.1(19) . . . . ?
C39 N7B C43B C44B -152.1(14) . . . . ?
C42B N7B C43B C44B 17(2) . . . . ?
C46B C43B C44B O8B -179.8(15) . . . . ?
N7B C43B C44B O8B -2(2) . . . . ?
C45B C43B C44B O8B 178(2) . . . . ?
C46B C43B C44B C45B 1.8(13) . . . . ?
N7B C43B C44B C45B 179.3(16) . . . . ?
N7B C43B C44B C46B 178(2) . . . . ?
C45B C43B C44B C46B -1.8(13) . . . . ?
O8B C44B C45B O9B 5(4) . . . . ?
C43B C44B C45B O9B -177(2) . . . . ?
C46B C44B C45B O9B -175(3) . . . . ?
O8B C44B C45B C46B -180(2) . . . . ?
C43B C44B C45B C46B -1.6(12) . . . . ?
O8B C44B C45B C43B -178(3) . . . . ?
C46B C44B C45B C43B 1.6(12) . . . . ?
N7B C43B C46B N8B 6(3) . . . . ?
C44B C43B C46B N8B -177.4(19) . . . . ?
C45B C43B C46B N8B -176(3) . . . . ?
N7B C43B C46B C45B -179(2) . . . . ?
C44B C43B C46B C45B -1.7(13) . . . . ?
N7B C43B C46B C44B -177(2) . . . . ?
C45B C43B C46B C44B 1.7(13) . . . . ?
C48 N8B C46B C43B 26(2) . . . . ?
C47B N8B C46B C43B -163.8(18) . . . . ?
C48 N8B C46B C45B -147.9(18) . . . . ?
C47B N8B C46B C45B 22(3) . . . . ?
O9B C45B C46B C43B 177(2) . . . . ?
C44B C45B C46B C43B 1.9(14) . . . . ?
O9B C45B C46B N8B -7(4) . . . . ?
C44B C45B C46B N8B 177.7(17) . . . . ?
C43B C45B C46B N8B 176(2) . . . . ?
O9B C45B C46B C44B 175(3) . . . . ?
C43B C45B C46B C44B -1.9(14) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N3 H3 O3 0.88 1.94 2.661(6) 138.7 .
N6 H6 N5 0.88 2.16 2.608(6) 110.8 .
N9 H9 O10 0.88 1.91 2.657(6) 141.4 .
N12 H12 N11 0.88 2.09 2.560(6) 112.9 .

_geom_special_details            
;

All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix.  The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry.  An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

_audit_block_code                C84H84N12O14_CH2Cl2_wv202_huc
_audit_creation_method           'APEX3 v2017.3-0'
_shelxl_version_number           ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C84 H84 N12 O14, 3(C H2 Cl2)'
_chemical_formula_sum            'C87 H90 Cl6 N12 O14'
_chemical_formula_weight         1740.40 #?# (Cohen, 1996)
_chemical_melting_point          ? #?# in K!

_cell_formula_units_Z            2 #?# adjust to _chemical_formula_[]

_exptl_crystal_density_diffrn    1.166
_exptl_crystal_F_000             1820 #?# check!

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

data_ja275_a_sq
_database_code_depnum_ccdc_archive 'CCDC 1885612'
loop_
_audit_author_name
_audit_author_address
'Peter Mayer'
;LMU M?nchen
Germany
;
_audit_update_record             
;
2018-12-17 deposited with the CCDC.	2019-08-05 downloaded from the CCDC.
;

_audit_block_code                C67H72N8O13_CHCl3_ja275_huc
_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C67 H72 N8 O13, 1.402(C H Cl3)'
_chemical_formula_sum            'C68.40 H73.40 Cl4.21 N8 O13'
_chemical_formula_weight         1364.65

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   14.9049(3)
_cell_length_b                   15.4511(3)
_cell_length_c                   18.3390(4)
_cell_angle_alpha                86.407(2)
_cell_angle_beta                 68.494(2)
_cell_angle_gamma                84.330(2)
_cell_volume                     3908.56(15)
_cell_formula_units_Z            2
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    35566
_cell_measurement_theta_min      3.7980
_cell_measurement_theta_max      73.1060

_exptl_crystal_description       platelet
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.160
_exptl_crystal_F_000             1431
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    1.933
_shelx_estimated_absorpt_T_min   0.512
_shelx_estimated_absorpt_T_max   0.910
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.61946
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'FRX rotating anode'
_diffrn_measurement_device_type  
'dtrek-CrysAlisPro-abstract goniometer imported rigaku-d*trek images'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            51374
_diffrn_reflns_av_unetI/netI     0.0196
_diffrn_reflns_av_R_equivalents  0.0307
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         3.305
_diffrn_reflns_theta_max         68.242
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 0.988
_reflns_number_total             14131
_reflns_number_gt                13051
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.

 Structure factors included contributions from the .fab file.

 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
The disorder of the organic macrocyclus has been described by a split model
including two structure parts. The site occupation factors refined to 0.75
and 0.25. The atoms of the minor part have been refined isotropically. 
The SAME instruction has been applied to restraint the 1-2 and 1-3 distances
of the minor part while the corresponding atoms of the major part served as
structure model. The SAME instruction has also been applied in the disorder
of C31 - C34 and two disordered chloroform moieties.

In order to improve the vibration ellipsoids of a few atoms, SIMU and ISOR
restraints have been applied. 

Solvent components which could not be modelled properly have been squeezed 
out (Spek, A. L., Acta Cryst. 2015, C71, 9-18) employing the SQUEEZE
routine implemented in PLATON (Spek, A. L. (2009). Acta Cryst. D65, 148-155.).
SQUEEZE removed the contributions of 133 electrons in a void of a volume
of 591 A3. This could correspond to the contribution of a little bit more 
than two squeezed-out CHCl3 (58 electrons per molecule).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1498P)²+1.7284P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         14131
_refine_ls_number_parameters     1153
_refine_ls_number_restraints     533
_refine_ls_R_factor_all          0.0812
_refine_ls_R_factor_gt           0.0786
_refine_ls_wR_factor_ref         0.2414
_refine_ls_wR_factor_gt          0.2383
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_restrained_S_all      1.061
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 1.16847(19) 0.8808(2) -0.0705(2) 0.0780(9) Uani 1 1 d . . . . .
C2 C 1.09867(17) 0.8136(2) -0.04163(18) 0.0666(7) Uani 1 1 d . . . . .
C3 C 1.02669(17) 0.86867(17) -0.05796(15) 0.0569(6) Uani 1 1 d . . . . .
C4 C 1.08822(19) 0.9426(2) -0.08100(18) 0.0717(8) Uani 1 1 d . . . . .
C5 C 1.1985(2) 0.6854(3) -0.0234(3) 0.0997(13) Uani 1 1 d . . . . .
H5A H 1.202503 0.664923 0.027033 0.150 Uiso 1 1 calc R U . . .
H5B H 1.249943 0.724050 -0.049931 0.150 Uiso 1 1 calc R U . . .
H5C H 1.206316 0.635452 -0.056238 0.150 Uiso 1 1 calc R U . . .
C6 C 1.0183(2) 0.69905(19) 0.04291(19) 0.0688(7) Uani 1 1 d . . . . .
C7 C 1.0070(3) 0.6102(2) 0.0450(2) 0.0835(10) Uani 1 1 d . . . . .
H7 H 1.057582 0.572777 0.011323 0.100 Uiso 1 1 calc R U . . .
C8 C 0.9246(3) 0.5762(2) 0.0945(2) 0.0823(9) Uani 1 1 d . . . . .
H8 H 0.918073 0.515689 0.094429 0.099 Uiso 1 1 calc R U . . .
C9 C 0.8489(3) 0.63054(19) 0.1460(2) 0.0744(8) Uani 1 1 d . . . . .
C10 C 0.8619(2) 0.71854(18) 0.14550(18) 0.0656(7) Uani 1 1 d . . . . .
H10 H 0.812314 0.755795 0.180380 0.079 Uiso 1 1 calc R U . . .
C11 C 0.9450(2) 0.75263(18) 0.09567(17) 0.0635(6) Uani 1 1 d . . . . .
H11 H 0.952718 0.812742 0.096953 0.076 Uiso 1 1 calc R U . . .
O3 O 0.7757(3) 0.4644(3) 0.1439(3) 0.1121(15) Uani 0.752(3) 1 d D . P A 1
O4 O 0.4585(2) 0.3462(2) 0.3235(2) 0.0868(9) Uani 0.752(3) 1 d D . P A 1
O5 O 0.2223(2) 0.4362(2) 0.56721(18) 0.0871(9) Uani 0.752(3) 1 d D . P A 1
O6 O 0.3070(3) 0.7668(3) 0.6724(3) 0.1186(14) Uani 0.752(3) 1 d D U P A 1
O7 O 0.1722(3) 0.7027(3) 0.7294(3) 0.141(2) Uani 0.752(3) 1 d D . P A 1
N2 N 0.7681(3) 0.5981(2) 0.1916(3) 0.0675(10) Uani 0.752(3) 1 d D . P A 1
H2 H 0.729780 0.632810 0.228564 0.081 Uiso 0.752(3) 1 calc R U P A 1
N3 N 0.6071(3) 0.5643(3) 0.3118(3) 0.0646(8) Uani 0.752(3) 1 d D . P A 1
N4 N 0.3689(3) 0.6570(3) 0.5551(3) 0.0729(10) Uani 0.752(3) 1 d D . P A 1
C12 C 0.7343(4) 0.5210(3) 0.1909(3) 0.0743(11) Uani 0.752(3) 1 d D . P A 1
C13 C 0.6396(4) 0.5065(3) 0.2570(3) 0.0676(10) Uani 0.752(3) 1 d D . P A 1
C14 C 0.5954(3) 0.4300(3) 0.2549(3) 0.0746(10) Uani 0.752(3) 1 d D . P A 1
H14 H 0.623524 0.390791 0.213079 0.090 Uiso 0.752(3) 1 calc R U P A 1
C15 C 0.5105(3) 0.4147(3) 0.3155(3) 0.0728(10) Uani 0.752(3) 1 d D . P A 1
C16 C 0.4698(3) 0.4756(3) 0.3784(3) 0.0700(11) Uani 0.752(3) 1 d D . P A 1
C17 C 0.5221(3) 0.5497(3) 0.3740(3) 0.0640(9) Uani 0.752(3) 1 d D . P A 1
C18 C 0.3855(3) 0.4614(3) 0.4402(3) 0.0733(10) Uani 0.752(3) 1 d D . P A 1
H18 H 0.351207 0.412215 0.441799 0.088 Uiso 0.752(3) 1 calc R U P A 1
C19 C 0.3506(4) 0.5224(4) 0.5022(4) 0.0771(17) Uani 0.752(3) 1 d D . P A 1
C20 C 0.4013(3) 0.5949(3) 0.4979(2) 0.0670(9) Uani 0.752(3) 1 d D . P A 1
C21 C 0.4874(3) 0.6104(3) 0.4348(3) 0.0650(10) Uani 0.752(3) 1 d D . P A 1
C22 C 0.5425(3) 0.6871(3) 0.4345(3) 0.0751(11) Uani 0.752(3) 1 d D . P A 1
H22A H 0.548547 0.690151 0.485653 0.113 Uiso 0.752(3) 1 calc R U P A 1
H22B H 0.507709 0.740676 0.423944 0.113 Uiso 0.752(3) 1 calc R U P A 1
H22C H 0.607068 0.680297 0.393584 0.113 Uiso 0.752(3) 1 calc R U P A 1
C23 C 0.2654(3) 0.5081(3) 0.5670(2) 0.0765(11) Uani 0.752(3) 1 d D . P A 1
C24 C 0.2328(6) 0.5719(6) 0.6232(5) 0.090(3) Uani 0.752(3) 1 d D . P A 1
H24 H 0.173718 0.567891 0.666613 0.108 Uiso 0.752(3) 1 calc R U P A 1
C25 C 0.2876(3) 0.6405(3) 0.6147(3) 0.0795(12) Uani 0.752(3) 1 d D . P A 1
C26 C 0.2509(4) 0.7060(4) 0.6781(4) 0.0989(17) Uani 0.752(3) 1 d D . P A 1
C27 C 0.4987(3) 0.2764(3) 0.2700(3) 0.0791(11) Uani 0.752(3) 1 d D . P A 1
H27A H 0.564583 0.256225 0.268293 0.095 Uiso 0.752(3) 1 calc R U P A 1
H27B H 0.502767 0.296034 0.216536 0.095 Uiso 0.752(3) 1 calc R U P A 1
C28 C 0.4318(5) 0.2031(4) 0.2997(3) 0.0981(16) Uani 0.752(3) 1 d D . P A 1
H28 H 0.367330 0.224995 0.297579 0.118 Uiso 0.752(3) 1 calc R U P A 1
C29 C 0.4724(5) 0.1287(3) 0.2431(3) 0.0954(15) Uani 0.752(3) 1 d D . P A 1
H29A H 0.423753 0.086633 0.253693 0.143 Uiso 0.752(3) 1 calc R U P A 1
H29B H 0.530483 0.099979 0.249959 0.143 Uiso 0.752(3) 1 calc R U P A 1
H29C H 0.489076 0.151729 0.189111 0.143 Uiso 0.752(3) 1 calc R U P A 1
C30 C 0.4170(7) 0.1751(5) 0.3805(4) 0.134(3) Uani 0.752(3) 1 d D . P A 1
H30A H 0.369147 0.131714 0.397782 0.201 Uiso 0.752(3) 1 calc R U P A 1
H30B H 0.393523 0.225384 0.414460 0.201 Uiso 0.752(3) 1 calc R U P A 1
H30C H 0.478356 0.149450 0.383597 0.201 Uiso 0.752(3) 1 calc R U P A 1
C31 C 0.1388(4) 0.4175(4) 0.6332(3) 0.0875(13) Uani 0.752(3) 1 d D . P A 1
H31A H 0.087301 0.465248 0.639816 0.105 Uiso 0.752(3) 1 calc R U P A 1
H31B H 0.154730 0.412314 0.681236 0.105 Uiso 0.752(3) 1 calc R U P A 1
C32 C 0.1039(4) 0.3330(4) 0.6205(3) 0.0946(15) Uani 0.752(3) 1 d D . P A 1
H32 H 0.088889 0.339849 0.571516 0.114 Uiso 0.752(3) 1 calc R U P A 1
C33 C 0.1796(5) 0.2573(4) 0.6109(5) 0.125(2) Uani 0.752(3) 1 d D . P A 1
H33A H 0.154909 0.204436 0.601040 0.188 Uiso 0.752(3) 1 calc R U P A 1
H33B H 0.194369 0.248638 0.658797 0.188 Uiso 0.752(3) 1 calc R U P A 1
H33C H 0.238525 0.269708 0.566492 0.188 Uiso 0.752(3) 1 calc R U P A 1
C34 C 0.0102(4) 0.3148(4) 0.6893(3) 0.1112(19) Uani 0.752(3) 1 d D . P A 1
H34A H -0.015794 0.263124 0.678734 0.167 Uiso 0.752(3) 1 calc R U P A 1
H34B H -0.037452 0.364960 0.695401 0.167 Uiso 0.752(3) 1 calc R U P A 1
H34C H 0.023971 0.304791 0.737564 0.167 Uiso 0.752(3) 1 calc R U P A 1
C35 C 0.2685(6) 0.8356(6) 0.7309(5) 0.152(3) Uani 0.752(3) 1 d D U P A 1
H35A H 0.247330 0.808926 0.783722 0.227 Uiso 0.752(3) 1 calc R U P A 1
H35B H 0.213448 0.869195 0.722794 0.227 Uiso 0.752(3) 1 calc R U P A 1
H35C H 0.319201 0.874270 0.724877 0.227 Uiso 0.752(3) 1 calc R U P A 1
O3B O 0.7418(9) 0.4656(9) 0.1854(7) 0.087(3) Uiso 0.248(3) 1 d D . P A 2
O4B O 0.4125(6) 0.3820(5) 0.3714(5) 0.072(2) Uiso 0.248(3) 1 d D . P A 2
O5B O 0.1897(6) 0.5012(6) 0.6085(5) 0.076(2) Uiso 0.248(3) 1 d D . P A 2
O6B O 0.3060(7) 0.8402(7) 0.6763(6) 0.085(3) Uiso 0.248(3) 1 d D . P A 2
O7B O 0.1764(9) 0.7768(9) 0.7562(7) 0.109(3) Uiso 0.248(3) 1 d D . P A 2
N2B N 0.7463(8) 0.6048(7) 0.2192(6) 0.048(3) Uiso 0.248(3) 1 d D . P A 2
H2B H 0.718523 0.642724 0.256417 0.058 Uiso 0.248(3) 1 calc R U P A 2
N3B N 0.5831(7) 0.5893(7) 0.3419(6) 0.052(2) Uiso 0.248(3) 1 d D . P A 2
N4B N 0.3561(7) 0.7133(7) 0.5771(6) 0.065(2) Uiso 0.248(3) 1 d D . P A 2
C12B C 0.7033(10) 0.5289(7) 0.2248(8) 0.054(3) Uiso 0.248(3) 1 d D . P A 2
C13B C 0.6086(9) 0.5266(8) 0.2914(8) 0.050(3) Uiso 0.248(3) 1 d D . P A 2
C14B C 0.5558(9) 0.4524(8) 0.2955(7) 0.063(3) Uiso 0.248(3) 1 d D . P A 2
H14B H 0.578400 0.409158 0.256871 0.076 Uiso 0.248(3) 1 calc R U P A 2
C15B C 0.4715(9) 0.4477(8) 0.3583(8) 0.053(3) Uiso 0.248(3) 1 d D . P A 2
C16B C 0.4364(7) 0.5153(7) 0.4162(6) 0.059(2) Uiso 0.248(3) 1 d D . P A 2
C17B C 0.4968(8) 0.5843(9) 0.4053(7) 0.051(3) Uiso 0.248(3) 1 d D . P A 2
C18B C 0.3536(10) 0.5093(10) 0.4817(7) 0.044(3) Uiso 0.248(3) 1 d D . P A 2
H18B H 0.317316 0.459958 0.490255 0.053 Uiso 0.248(3) 1 calc R U P A 2
C19B C 0.3228(7) 0.5771(7) 0.5365(6) 0.059(2) Uiso 0.248(3) 1 d D . P A 2
C20B C 0.3813(10) 0.6446(11) 0.5252(8) 0.064(4) Uiso 0.248(3) 1 d D . P A 2
C21B C 0.4683(7) 0.6518(8) 0.4605(6) 0.058(3) Uiso 0.248(3) 1 d D . P A 2
C22B C 0.5311(9) 0.7239(9) 0.4540(8) 0.066(3) Uiso 0.248(3) 1 d D . P A 2
H22D H 0.502114 0.760217 0.500070 0.099 Uiso 0.248(3) 1 calc R U P A 2
H22E H 0.536878 0.759366 0.406531 0.099 Uiso 0.248(3) 1 calc R U P A 2
H22F H 0.595404 0.699173 0.451097 0.099 Uiso 0.248(3) 1 calc R U P A 2
C23B C 0.2420(14) 0.5668(12) 0.6074(11) 0.058(5) Uiso 0.248(3) 1 d D . P A 2
C24B C 0.2160(9) 0.6363(7) 0.6589(7) 0.069(3) Uiso 0.248(3) 1 d D . P A 2
H24B H 0.158522 0.637555 0.704253 0.083 Uiso 0.248(3) 1 calc R U P A 2
C25B C 0.2765(10) 0.7027(9) 0.6414(8) 0.078(4) Uiso 0.248(3) 1 d D . P A 2
C26B C 0.2468(10) 0.7795(9) 0.6960(8) 0.082(4) Uiso 0.248(3) 1 d D . P A 2
C27B C 0.4503(10) 0.3057(8) 0.3223(8) 0.070(4) Uiso 0.248(3) 1 d D . P A 2
H27C H 0.510741 0.279599 0.328264 0.084 Uiso 0.248(3) 1 calc R U P A 2
H27D H 0.464858 0.322871 0.266513 0.084 Uiso 0.248(3) 1 calc R U P A 2
C28B C 0.3701(10) 0.2371(8) 0.3497(7) 0.079(3) Uiso 0.248(3) 1 d D . P A 2
H28B H 0.313150 0.262102 0.336632 0.095 Uiso 0.248(3) 1 calc R U P A 2
C29B C 0.4186(13) 0.1609(11) 0.2973(10) 0.088(4) Uiso 0.248(3) 1 d D . P A 2
H29D H 0.371974 0.117480 0.305167 0.133 Uiso 0.248(3) 1 calc R U P A 2
H29E H 0.473525 0.134653 0.310458 0.133 Uiso 0.248(3) 1 calc R U P A 2
H29F H 0.441621 0.181330 0.242352 0.133 Uiso 0.248(3) 1 calc R U P A 2
C30B C 0.3381(15) 0.2188(14) 0.4331(9) 0.114(6) Uiso 0.248(3) 1 d D . P A 2
H30D H 0.294483 0.171951 0.446848 0.172 Uiso 0.248(3) 1 calc R U P A 2
H30E H 0.303734 0.271245 0.461198 0.172 Uiso 0.248(3) 1 calc R U P A 2
H30F H 0.394211 0.200903 0.447789 0.172 Uiso 0.248(3) 1 calc R U P A 2
C31B C 0.1181(8) 0.4798(7) 0.6823(6) 0.070(3) Uiso 0.248(3) 1 d D . P A 2
H31C H 0.063267 0.525210 0.696410 0.084 Uiso 0.248(3) 1 calc R U P A 2
H31D H 0.145982 0.475517 0.723915 0.084 Uiso 0.248(3) 1 calc R U P A 2
C32B C 0.0838(10) 0.3928(8) 0.6739(9) 0.083(4) Uiso 0.248(3) 1 d D . P A 2
H32B H 0.040601 0.373514 0.727210 0.100 Uiso 0.248(3) 1 calc R U P A 2
C33B C 0.1654(11) 0.3249(10) 0.6458(10) 0.096(4) Uiso 0.248(3) 1 d D . P A 2
H33D H 0.141281 0.271418 0.636581 0.144 Uiso 0.248(3) 1 calc R U P A 2
H33E H 0.195003 0.313111 0.685478 0.144 Uiso 0.248(3) 1 calc R U P A 2
H33F H 0.213770 0.345221 0.596815 0.144 Uiso 0.248(3) 1 calc R U P A 2
C34B C 0.0217(15) 0.4050(14) 0.6215(13) 0.129(7) Uiso 0.248(3) 1 d D . P A 2
H34D H 0.011910 0.347902 0.606379 0.194 Uiso 0.248(3) 1 calc R U P A 2
H34E H 0.055107 0.439477 0.574257 0.194 Uiso 0.248(3) 1 calc R U P A 2
H34F H -0.041204 0.435206 0.650673 0.194 Uiso 0.248(3) 1 calc R U P A 2
C35B C 0.2821(12) 0.9120(10) 0.7311(9) 0.091(4) Uiso 0.248(3) 1 d D . P A 2
H35D H 0.317447 0.962065 0.704374 0.137 Uiso 0.248(3) 1 calc R U P A 2
H35E H 0.300565 0.893118 0.776052 0.137 Uiso 0.248(3) 1 calc R U P A 2
H35F H 0.212381 0.928545 0.749410 0.137 Uiso 0.248(3) 1 calc R U P A 2
C36 C 0.87162(19) 0.93519(17) -0.0573(2) 0.0655(7) Uani 1 1 d . . . . .
H36A H 0.813065 0.934863 -0.009949 0.098 Uiso 1 1 calc R U . . .
H36B H 0.853995 0.934005 -0.103709 0.098 Uiso 1 1 calc R U . . .
H36C H 0.904036 0.987994 -0.059488 0.098 Uiso 1 1 calc R U . . .
C37 C 0.91225(16) 0.77454(16) -0.06738(15) 0.0537(5) Uani 1 1 d . . . . .
C38 C 0.82381(16) 0.74533(15) -0.02182(15) 0.0521(5) Uani 1 1 d . . . . .
H38 H 0.779693 0.781251 0.018115 0.063 Uiso 1 1 calc R U . . .
C39 C 0.79742(16) 0.66415(15) -0.03290(16) 0.0528(5) Uani 1 1 d . . . . .
C40 C 0.86320(18) 0.61344(15) -0.09363(16) 0.0557(6) Uani 1 1 d . . . . .
C41 C 0.95185(18) 0.64221(17) -0.13862(16) 0.0605(6) Uani 1 1 d . . . . .
H41 H 0.996549 0.606430 -0.178368 0.073 Uiso 1 1 calc R U . . .
C42 C 0.97672(18) 0.72319(17) -0.12650(16) 0.0595(6) Uani 1 1 d . . . . .
H42 H 1.037485 0.743119 -0.158542 0.071 Uiso 1 1 calc R U . . .
C43 C 0.70097(16) 0.64082(15) 0.02482(16) 0.0542(6) Uani 1 1 d . . . . .
C44 C 0.8865(2) 0.49211(18) -0.17708(18) 0.0686(7) Uani 1 1 d . . . . .
H44A H 0.853546 0.441294 -0.179893 0.103 Uiso 1 1 calc R U . . .
H44B H 0.952606 0.473397 -0.180358 0.103 Uiso 1 1 calc R U . . .
H44C H 0.888628 0.532823 -0.220758 0.103 Uiso 1 1 calc R U . . .
C45 C 0.58631(17) 0.52422(15) 0.06280(17) 0.0566(6) Uani 1 1 d . . . . .
C46 C 0.51307(18) 0.56826(15) 0.12579(18) 0.0603(6) Uani 1 1 d . . . . .
H46 H 0.522038 0.623085 0.141699 0.072 Uiso 1 1 calc R U . . .
C47 C 0.43047(18) 0.52951(16) 0.16216(18) 0.0611(6) Uani 1 1 d . . . . .
C48 C 0.42007(18) 0.44420(15) 0.14064(17) 0.0572(6) Uani 1 1 d . . . . .
C49 C 0.49938(17) 0.40533(15) 0.07746(17) 0.0566(6) Uani 1 1 d . . . . .
C50 C 0.33846(18) 0.40030(16) 0.18020(17) 0.0593(6) Uani 1 1 d . . . . .
H50 H 0.286335 0.426986 0.222084 0.071 Uiso 1 1 calc R U . . .
C51 C 0.33331(17) 0.31674(16) 0.15818(17) 0.0579(6) Uani 1 1 d . . . . .
C52 C 0.41045(17) 0.27763(15) 0.09474(18) 0.0578(6) Uani 1 1 d . . . . .
C53 C 0.49408(17) 0.32170(15) 0.05298(18) 0.0575(6) Uani 1 1 d . . . . .
C54 C 0.57470(17) 0.27924(16) -0.0133(2) 0.0663(7) Uani 1 1 d . . . . .
H54A H 0.547950 0.249361 -0.045341 0.099 Uiso 1 1 calc R U . . .
H54B H 0.613321 0.236944 0.007578 0.099 Uiso 1 1 calc R U . . .
H54C H 0.615806 0.323522 -0.045579 0.099 Uiso 1 1 calc R U . . .
C55 C 0.25293(19) 0.26585(17) 0.20063(17) 0.0612(6) Uani 1 1 d . . . . .
C56 C 0.25590(19) 0.18260(17) 0.17983(18) 0.0626(6) Uani 1 1 d . . . . .
H56 H 0.206160 0.146206 0.208598 0.075 Uiso 1 1 calc R U . . .
C57 C 0.33531(18) 0.15165(16) 0.11400(19) 0.0627(7) Uani 1 1 d . . . . .
C58 C 0.33639(19) 0.05831(16) 0.0936(2) 0.0654(7) Uani 1 1 d . . . . .
C59 C 0.3595(14) 0.6537(13) 0.2385(12) 0.067(3) Uani 0.342(18) 1 d D U P B 1
H59A H 0.373304 0.692091 0.191010 0.081 Uiso 0.342(18) 1 calc R U P B 1
H59B H 0.411171 0.656374 0.259976 0.081 Uiso 0.342(18) 1 calc R U P B 1
C60 C 0.2605(12) 0.6801(10) 0.2995(10) 0.067(2) Uani 0.342(18) 1 d D U P B 1
H60 H 0.209133 0.676191 0.277101 0.080 Uiso 0.342(18) 1 calc R U P B 1
C61 C 0.243(2) 0.6209(14) 0.3691(11) 0.116(5) Uani 0.342(18) 1 d D U P B 1
H61A H 0.176564 0.632251 0.405685 0.174 Uiso 0.342(18) 1 calc R U P B 1
H61B H 0.288162 0.630933 0.395043 0.174 Uiso 0.342(18) 1 calc R U P B 1
H61C H 0.253717 0.560436 0.352722 0.174 Uiso 0.342(18) 1 calc R U P B 1
C62 C 0.2617(11) 0.7761(10) 0.3210(13) 0.102(5) Uani 0.342(18) 1 d D U P B 1
H62A H 0.195571 0.799324 0.351213 0.153 Uiso 0.342(18) 1 calc R U P B 1
H62B H 0.287929 0.811540 0.272901 0.153 Uiso 0.342(18) 1 calc R U P B 1
H62C H 0.302222 0.777744 0.352528 0.153 Uiso 0.342(18) 1 calc R U P B 1
C59B C 0.3589(8) 0.6402(6) 0.2597(6) 0.067(2) Uani 0.658(18) 1 d D U P B 2
H59C H 0.382930 0.687836 0.220620 0.080 Uiso 0.658(18) 1 calc R U P B 2
H59D H 0.404842 0.626708 0.287197 0.080 Uiso 0.658(18) 1 calc R U P B 2
C60B C 0.2598(8) 0.6682(6) 0.3178(7) 0.095(3) Uani 0.658(18) 1 d D U P B 2
H60B H 0.218740 0.692098 0.287471 0.114 Uiso 0.658(18) 1 calc R U P B 2
C61B C 0.2097(8) 0.5992(7) 0.3708(6) 0.107(3) Uani 0.658(18) 1 d D U P B 2
H61D H 0.147191 0.623433 0.407129 0.160 Uiso 0.658(18) 1 calc R U P B 2
H61E H 0.249161 0.573718 0.400550 0.160 Uiso 0.658(18) 1 calc R U P B 2
H61F H 0.199239 0.553992 0.340226 0.160 Uiso 0.658(18) 1 calc R U P B 2
C62B C 0.2735(7) 0.7443(6) 0.3638(7) 0.112(3) Uani 0.658(18) 1 d D U P B 2
H62D H 0.211527 0.762159 0.404759 0.168 Uiso 0.658(18) 1 calc R U P B 2
H62E H 0.296398 0.793629 0.327622 0.168 Uiso 0.658(18) 1 calc R U P B 2
H62F H 0.321087 0.724811 0.387886 0.168 Uiso 0.658(18) 1 calc R U P B 2
C63 C 0.1017(3) 0.2591(3) 0.3069(2) 0.0708(10) Uani 0.856(6) 1 d D U P C 1
H63A H 0.125063 0.210360 0.334744 0.085 Uiso 0.856(6) 1 calc R U P C 1
H63B H 0.072227 0.234586 0.273202 0.085 Uiso 0.856(6) 1 calc R U P C 1
C64 C 0.0270(4) 0.3188(3) 0.3658(2) 0.0918(13) Uani 0.856(6) 1 d D U P C 1
H64 H -0.000045 0.364023 0.336293 0.110 Uiso 0.856(6) 1 calc R U P C 1
C65 C 0.0711(7) 0.3645(5) 0.4137(4) 0.147(3) Uani 0.856(6) 1 d D U P C 1
H65A H 0.021180 0.403512 0.450111 0.220 Uiso 0.856(6) 1 calc R U P C 1
H65B H 0.122977 0.398467 0.378511 0.220 Uiso 0.856(6) 1 calc R U P C 1
H65C H 0.097683 0.321235 0.443313 0.220 Uiso 0.856(6) 1 calc R U P C 1
C66 C -0.0560(4) 0.2649(4) 0.4181(3) 0.121(2) Uani 0.856(6) 1 d D U P C 1
H66A H -0.110935 0.304214 0.448596 0.181 Uiso 0.856(6) 1 calc R U P C 1
H66B H -0.033688 0.226782 0.453855 0.181 Uiso 0.856(6) 1 calc R U P C 1
H66C H -0.076085 0.229568 0.385137 0.181 Uiso 0.856(6) 1 calc R U P C 1
C63B C 0.124(2) 0.2395(18) 0.3260(13) 0.083(4) Uani 0.144(6) 1 d D U P C 2
H63C H 0.071959 0.217725 0.311895 0.100 Uiso 0.144(6) 1 calc R U P C 2
H63D H 0.168587 0.189215 0.329532 0.100 Uiso 0.144(6) 1 calc R U P C 2
C64B C 0.0792(18) 0.2832(14) 0.4048(12) 0.095(4) Uani 0.144(6) 1 d D U P C 2
H64B H 0.131424 0.291181 0.425194 0.114 Uiso 0.144(6) 1 calc R U P C 2
C65B C 0.030(3) 0.3700(17) 0.396(2) 0.117(8) Uani 0.144(6) 1 d D U P C 2
H65D H -0.032723 0.377706 0.439312 0.175 Uiso 0.144(6) 1 calc R U P C 2
H65E H 0.019135 0.373351 0.346069 0.175 Uiso 0.144(6) 1 calc R U P C 2
H65F H 0.070274 0.416000 0.396457 0.175 Uiso 0.144(6) 1 calc R U P C 2
C66B C 0.008(2) 0.2203(18) 0.4613(15) 0.110(7) Uani 0.144(6) 1 d D U P C 2
H66D H -0.055566 0.251727 0.485622 0.165 Uiso 0.144(6) 1 calc R U P C 2
H66E H 0.032688 0.197750 0.502129 0.165 Uiso 0.144(6) 1 calc R U P C 2
H66F H 0.002265 0.171826 0.431762 0.165 Uiso 0.144(6) 1 calc R U P C 2
C67 C 0.3921(2) -0.04649(17) -0.0038(2) 0.0771(9) Uani 1 1 d . . . . .
H67A H 0.433292 -0.052480 -0.059164 0.116 Uiso 1 1 calc R U . . .
H67B H 0.327015 -0.062463 0.004273 0.116 Uiso 1 1 calc R U . . .
H67C H 0.419609 -0.084939 0.028584 0.116 Uiso 1 1 calc R U . . .
Cl1 Cl 0.46047(9) 0.90246(8) 0.18297(7) 0.0781(4) Uani 0.861(6) 1 d D . P D 1
Cl2 Cl 0.66178(13) 0.92352(8) 0.15945(11) 0.0801(4) Uani 0.861(6) 1 d D U P D 1
Cl3 Cl 0.56638(10) 0.77601(8) 0.24970(7) 0.0820(4) Uani 0.861(6) 1 d D . P D 1
C68 C 0.5756(3) 0.8499(2) 0.1708(2) 0.0660(9) Uani 0.861(6) 1 d D U P D 1
H68 H 0.597492 0.815679 0.121923 0.079 Uiso 0.861(6) 1 calc R U P D 1
Cl1B Cl 0.4836(9) 0.9303(10) 0.1946(6) 0.112(3) Uiso 0.139(6) 1 d D . P D 2
Cl2B Cl 0.6894(13) 0.9206(12) 0.1444(12) 0.140(6) Uiso 0.139(6) 1 d D U P D 2
Cl3B Cl 0.5833(10) 0.8049(11) 0.2635(8) 0.129(4) Uiso 0.139(6) 1 d D . P D 2
C68B C 0.5885(14) 0.8593(16) 0.1737(14) 0.093(6) Uani 0.139(6) 1 d D U P D 2
H68B H 0.593592 0.817038 0.132918 0.111 Uiso 0.139(6) 1 calc R U P D 2
N1 N 1.10297(16) 0.73358(17) -0.01014(16) 0.0720(7) Uani 1 1 d . . . . .
N5 N 0.93699(14) 0.85854(13) -0.05545(13) 0.0545(5) Uani 1 1 d . . . . .
N6 N 0.67211(14) 0.56152(13) 0.01820(14) 0.0582(5) Uani 1 1 d . . . . .
H6 H 0.713330 0.529272 -0.019472 0.070 Uiso 1 1 calc R U . . .
N7 N 0.58192(14) 0.44715(12) 0.03865(14) 0.0569(5) Uani 1 1 d . . . . .
N8 N 0.40892(14) 0.19454(12) 0.07121(15) 0.0608(6) Uani 1 1 d . . . . .
O1 O 1.25435(14) 0.88299(19) -0.08278(17) 0.1001(9) Uani 1 1 d . U . . .
O2 O 1.07784(16) 1.01932(15) -0.09827(15) 0.0843(7) Uani 1 1 d . . . . .
O8 O 0.83507(13) 0.53416(11) -0.10450(11) 0.0621(5) Uani 1 1 d . . . . .
O9 O 0.65232(13) 0.69134(11) 0.07588(13) 0.0684(5) Uani 1 1 d . . . . .
O10 O 0.35206(14) 0.56384(12) 0.22064(13) 0.0723(5) Uani 1 1 d . . . . .
O11 O 0.18078(14) 0.30739(13) 0.25980(12) 0.0702(5) Uani 1 1 d . . . . .
O12 O 0.38654(14) 0.04309(11) 0.01834(15) 0.0713(6) Uani 1 1 d . . . . .
O13 O 0.29359(16) 0.00558(12) 0.14095(16) 0.0813(6) Uani 1 1 d . . . . .
Cl4 Cl 0.5894(10) 0.0878(9) 0.5893(8) 0.109(4) Uani 0.233(8) 1 d D U P E 1
Cl5 Cl 0.7711(6) 0.1173(7) 0.4659(7) 0.119(3) Uani 0.233(8) 1 d D U P E 1
Cl6 Cl 0.6193(9) 0.0182(9) 0.4456(6) 0.154(3) Uani 0.233(8) 1 d D U P E 1
C69 C 0.6486(12) 0.1030(13) 0.4909(10) 0.110(4) Uani 0.233(8) 1 d D U P E 1
H69 H 0.618508 0.158342 0.475378 0.132 Uiso 0.233(8) 1 calc R U P E 1
Cl4B Cl 0.6111(13) 0.0751(10) 0.5946(7) 0.096(4) Uani 0.169(8) 1 d D U P F 2
Cl5B Cl 0.7890(12) 0.0819(13) 0.4674(11) 0.154(5) Uani 0.169(8) 1 d D U P F 2
Cl6B Cl 0.6613(13) -0.0203(9) 0.4520(5) 0.131(4) Uani 0.169(8) 1 d D U P F 2
C69B C 0.6632(16) 0.0804(15) 0.4934(12) 0.115(5) Uani 0.169(8) 1 d D U P F 2
H69B H 0.634710 0.130811 0.469947 0.138 Uiso 0.169(8) 1 calc R U P F 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O1 1.219(3) . ?
C1 C2 1.477(4) . ?
C1 C4 1.517(5) . ?
C2 N1 1.337(4) . ?
C2 C3 1.410(4) . ?
C3 N5 1.345(3) . ?
C3 C4 1.478(4) . ?
C4 O2 1.218(4) . ?
C5 N1 1.484(4) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C7 1.396(4) . ?
C6 C11 1.401(4) . ?
C6 N1 1.411(4) . ?
C7 C8 1.362(5) . ?
C7 H7 0.9500 . ?
C8 C9 1.414(5) . ?
C8 H8 0.9500 . ?
C9 N2 1.315(5) . ?
C9 C10 1.391(4) . ?
C9 N2B 1.687(11) . ?
C10 C11 1.372(4) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
O3 C12 1.220(7) . ?
O4 C15 1.342(5) . ?
O4 C27 1.435(5) . ?
O5 C23 1.335(6) . ?
O5 C31 1.421(5) . ?
O6 C26 1.293(7) . ?
O6 C35 1.477(7) . ?
O7 C26 1.208(7) . ?
N2 C12 1.340(6) . ?
N2 H2 0.8800 . ?
N3 C13 1.309(6) . ?
N3 C17 1.386(6) . ?
N4 C25 1.335(6) . ?
N4 C20 1.383(6) . ?
C12 C13 1.512(7) . ?
C13 C14 1.418(6) . ?
C14 C15 1.375(7) . ?
C14 H14 0.9500 . ?
C15 C16 1.448(6) . ?
C16 C18 1.375(6) . ?
C16 C17 1.428(7) . ?
C17 C21 1.416(6) . ?
C18 C19 1.433(7) . ?
C18 H18 0.9500 . ?
C19 C20 1.396(8) . ?
C19 C23 1.410(7) . ?
C20 C21 1.407(6) . ?
C21 C22 1.506(7) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.392(10) . ?
C24 C25 1.369(9) . ?
C24 H24 0.9500 . ?
C25 C26 1.499(7) . ?
C27 C28 1.524(7) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C30 1.460(9) . ?
C28 C29 1.521(7) . ?
C28 H28 1.0000 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.514(7) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C33 1.514(8) . ?
C32 C34 1.536(7) . ?
C32 H32 1.0000 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
O3B C12B 1.217(14) . ?
O4B C15B 1.361(12) . ?
O4B C27B 1.465(14) . ?
O5B C23B 1.334(16) . ?
O5B C31B 1.426(12) . ?
O6B C26B 1.295(14) . ?
O6B C35B 1.472(15) . ?
O7B C26B 1.214(14) . ?
N2B C12B 1.373(12) . ?
N2B H2B 0.8800 . ?
N3B C13B 1.312(14) . ?
N3B C17B 1.387(13) . ?
N4B C25B 1.347(14) . ?
N4B C20B 1.399(14) . ?
C12B C13B 1.492(15) . ?
C13B C14B 1.436(14) . ?
C14B C15B 1.363(15) . ?
C14B H14B 0.9500 . ?
C15B C16B 1.455(13) . ?
C16B C18B 1.377(14) . ?
C16B C17B 1.421(13) . ?
C17B C21B 1.421(14) . ?
C18B C19B 1.420(13) . ?
C18B H18B 0.9500 . ?
C19B C20B 1.383(14) . ?
C19B C23B 1.425(16) . ?
C20B C21B 1.408(14) . ?
C21B C22B 1.496(14) . ?
C22B H22D 0.9800 . ?
C22B H22E 0.9800 . ?
C22B H22F 0.9800 . ?
C23B C24B 1.404(17) . ?
C24B C25B 1.378(15) . ?
C24B H24B 0.9500 . ?
C25B C26B 1.525(15) . ?
C27B C28B 1.596(14) . ?
C27B H27C 0.9900 . ?
C27B H27D 0.9900 . ?
C28B C30B 1.443(16) . ?
C28B C29B 1.516(16) . ?
C28B H28B 1.0000 . ?
C29B H29D 0.9800 . ?
C29B H29E 0.9800 . ?
C29B H29F 0.9800 . ?
C30B H30D 0.9800 . ?
C30B H30E 0.9800 . ?
C30B H30F 0.9800 . ?
C31B C32B 1.522(12) . ?
C31B H31C 0.9900 . ?
C31B H31D 0.9900 . ?
C32B C33B 1.484(13) . ?
C32B C34B 1.553(14) . ?
C32B H32B 1.0000 . ?
C33B H33D 0.9800 . ?
C33B H33E 0.9800 . ?
C33B H33F 0.9800 . ?
C34B H34D 0.9800 . ?
C34B H34E 0.9800 . ?
C34B H34F 0.9800 . ?
C35B H35D 0.9800 . ?
C35B H35E 0.9800 . ?
C35B H35F 0.9800 . ?
C36 N5 1.464(3) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.379(3) . ?
C37 C42 1.386(3) . ?
C37 N5 1.435(3) . ?
C38 C39 1.399(3) . ?
C38 H38 0.9500 . ?
C39 C40 1.404(3) . ?
C39 C43 1.502(3) . ?
C40 C41 1.377(4) . ?
C40 O8 1.382(3) . ?
C41 C42 1.393(3) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
C43 O9 1.222(3) . ?
C43 N6 1.365(3) . ?
C44 O8 1.429(3) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 N7 1.312(3) . ?
C45 N6 1.399(3) . ?
C45 C46 1.420(4) . ?
C46 C47 1.346(4) . ?
C46 H46 0.9500 . ?
C47 O10 1.352(3) . ?
C47 C48 1.438(3) . ?
C48 C50 1.386(4) . ?
C48 C49 1.429(4) . ?
C49 N7 1.377(3) . ?
C49 C53 1.413(3) . ?
C50 C51 1.394(3) . ?
C50 H50 0.9500 . ?
C51 C52 1.418(4) . ?
C51 C55 1.444(4) . ?
C52 N8 1.385(3) . ?
C52 C53 1.416(4) . ?
C53 C54 1.491(4) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 C56 1.356(4) . ?
C55 O11 1.357(3) . ?
C56 C57 1.414(4) . ?
C56 H56 0.9500 . ?
C57 N8 1.306(4) . ?
C57 C58 1.509(3) . ?
C58 O13 1.196(4) . ?
C58 O12 1.331(4) . ?
C59 O10 1.47(2) . ?
C59 C60 1.524(12) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C60 C61 1.481(14) . ?
C60 C62 1.563(12) . ?
C60 H60 1.0000 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C59B O10 1.449(11) . ?
C59B C60B 1.511(8) . ?
C59B H59C 0.9900 . ?
C59B H59D 0.9900 . ?
C60B C61B 1.461(9) . ?
C60B C62B 1.559(9) . ?
C60B H60B 1.0000 . ?
C61B H61D 0.9800 . ?
C61B H61E 0.9800 . ?
C61B H61F 0.9800 . ?
C62B H62D 0.9800 . ?
C62B H62E 0.9800 . ?
C62B H62F 0.9800 . ?
C63 O11 1.428(4) . ?
C63 C64 1.515(6) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C64 C65 1.516(8) . ?
C64 C66 1.541(6) . ?
C64 H64 1.0000 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C63B C64B 1.522(15) . ?
C63B O11 1.60(3) . ?
C63B H63C 0.9900 . ?
C63B H63D 0.9900 . ?
C64B C65B 1.496(16) . ?
C64B C66B 1.552(15) . ?
C64B H64B 1.0000 . ?
C65B H65D 0.9800 . ?
C65B H65E 0.9800 . ?
C65B H65F 0.9800 . ?
C66B H66D 0.9800 . ?
C66B H66E 0.9800 . ?
C66B H66F 0.9800 . ?
C67 O12 1.453(3) . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
Cl1 C68 1.766(4) . ?
Cl2 C68 1.747(4) . ?
Cl3 C68 1.759(4) . ?
C68 H68 1.0000 . ?
Cl1B C68B 1.753(17) . ?
Cl2B C68B 1.753(17) . ?
Cl3B C68B 1.781(17) . ?
C68B H68B 1.0000 . ?
N6 H6 0.8800 . ?
Cl4 C69 1.706(14) . ?
Cl5 C69 1.745(14) . ?
Cl6 C69 1.765(13) . ?
C69 H69 1.0000 . ?
Cl4B C69B 1.729(15) . ?
Cl5B C69B 1.760(16) . ?
Cl6B C69B 1.780(16) . ?
C69B H69B 1.0000 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 C1 C2 134.9(4) . . ?
O1 C1 C4 136.6(4) . . ?
C2 C1 C4 88.4(2) . . ?
N1 C2 C3 135.2(2) . . ?
N1 C2 C1 133.4(3) . . ?
C3 C2 C1 91.4(3) . . ?
N5 C3 C2 134.3(3) . . ?
N5 C3 C4 133.1(3) . . ?
C2 C3 C4 92.5(2) . . ?
O2 C4 C3 136.2(3) . . ?
O2 C4 C1 136.5(2) . . ?
C3 C4 C1 87.2(2) . . ?
N1 C5 H5A 109.5 . . ?
N1 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
N1 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C7 C6 C11 118.6(3) . . ?
C7 C6 N1 120.5(3) . . ?
C11 C6 N1 120.9(3) . . ?
C8 C7 C6 121.2(3) . . ?
C8 C7 H7 119.4 . . ?
C6 C7 H7 119.4 . . ?
C7 C8 C9 120.4(3) . . ?
C7 C8 H8 119.8 . . ?
C9 C8 H8 119.8 . . ?
N2 C9 C10 121.6(3) . . ?
N2 C9 C8 120.2(3) . . ?
C10 C9 C8 118.2(3) . . ?
C10 C9 N2B 111.1(4) . . ?
C8 C9 N2B 130.2(4) . . ?
C11 C10 C9 121.4(3) . . ?
C11 C10 H10 119.3 . . ?
C9 C10 H10 119.3 . . ?
C10 C11 C6 120.2(3) . . ?
C10 C11 H11 119.9 . . ?
C6 C11 H11 119.9 . . ?
C15 O4 C27 118.5(4) . . ?
C23 O5 C31 118.6(4) . . ?
C26 O6 C35 116.3(5) . . ?
C9 N2 C12 130.7(4) . . ?
C9 N2 H2 114.7 . . ?
C12 N2 H2 114.7 . . ?
C13 N3 C17 117.5(4) . . ?
C25 N4 C20 114.8(4) . . ?
O3 C12 N2 124.9(5) . . ?
O3 C12 C13 120.8(4) . . ?
N2 C12 C13 114.3(5) . . ?
N3 C13 C14 125.9(5) . . ?
N3 C13 C12 117.3(4) . . ?
C14 C13 C12 116.8(4) . . ?
C15 C14 C13 117.6(4) . . ?
C15 C14 H14 121.2 . . ?
C13 C14 H14 121.2 . . ?
O4 C15 C14 126.1(4) . . ?
O4 C15 C16 114.1(5) . . ?
C14 C15 C16 119.8(4) . . ?
C18 C16 C17 122.0(5) . . ?
C18 C16 C15 121.0(5) . . ?
C17 C16 C15 117.0(4) . . ?
N3 C17 C21 118.2(4) . . ?
N3 C17 C16 122.1(4) . . ?
C21 C17 C16 119.7(4) . . ?
C16 C18 C19 118.5(5) . . ?
C16 C18 H18 120.8 . . ?
C19 C18 H18 120.8 . . ?
C20 C19 C23 120.8(5) . . ?
C20 C19 C18 119.7(5) . . ?
C23 C19 C18 119.5(5) . . ?
N4 C20 C19 121.8(4) . . ?
N4 C20 C21 115.9(4) . . ?
C19 C20 C21 122.2(5) . . ?
C20 C21 C17 117.9(4) . . ?
C20 C21 C22 120.5(5) . . ?
C17 C21 C22 121.5(4) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
O5 C23 C24 126.4(5) . . ?
O5 C23 C19 117.0(4) . . ?
C24 C23 C19 116.6(6) . . ?
C25 C24 C23 118.6(6) . . ?
C25 C24 H24 120.7 . . ?
C23 C24 H24 120.7 . . ?
N4 C25 C24 127.3(5) . . ?
N4 C25 C26 116.2(5) . . ?
C24 C25 C26 116.5(5) . . ?
O7 C26 O6 123.0(5) . . ?
O7 C26 C25 121.1(5) . . ?
O6 C26 C25 115.8(5) . . ?
O4 C27 C28 107.0(4) . . ?
O4 C27 H27A 110.3 . . ?
C28 C27 H27A 110.3 . . ?
O4 C27 H27B 110.3 . . ?
C28 C27 H27B 110.3 . . ?
H27A C27 H27B 108.6 . . ?
C30 C28 C29 112.3(5) . . ?
C30 C28 C27 113.2(5) . . ?
C29 C28 C27 107.9(5) . . ?
C30 C28 H28 107.7 . . ?
C29 C28 H28 107.7 . . ?
C27 C28 H28 107.7 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
O5 C31 C32 109.0(4) . . ?
O5 C31 H31A 109.9 . . ?
C32 C31 H31A 109.9 . . ?
O5 C31 H31B 109.9 . . ?
C32 C31 H31B 109.9 . . ?
H31A C31 H31B 108.3 . . ?
C31 C32 C33 112.2(5) . . ?
C31 C32 C34 109.5(4) . . ?
C33 C32 C34 110.6(5) . . ?
C31 C32 H32 108.2 . . ?
C33 C32 H32 108.2 . . ?
C34 C32 H32 108.2 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
O6 C35 H35A 109.5 . . ?
O6 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
O6 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C15B O4B C27B 117.1(10) . . ?
C23B O5B C31B 116.4(10) . . ?
C26B O6B C35B 115.9(12) . . ?
C12B N2B C9 124.5(10) . . ?
C12B N2B H2B 117.8 . . ?
C9 N2B H2B 117.8 . . ?
C13B N3B C17B 117.4(10) . . ?
C25B N4B C20B 114.1(10) . . ?
O3B C12B N2B 124.2(14) . . ?
O3B C12B C13B 122.1(11) . . ?
N2B C12B C13B 113.2(11) . . ?
N3B C13B C14B 126.2(12) . . ?
N3B C13B C12B 118.1(9) . . ?
C14B C13B C12B 115.6(12) . . ?
C15B C14B C13B 116.0(12) . . ?
C15B C14B H14B 122.0 . . ?
C13B C14B H14B 122.0 . . ?
O4B C15B C14B 123.8(13) . . ?
O4B C15B C16B 114.6(11) . . ?
C14B C15B C16B 121.6(10) . . ?
C18B C16B C17B 121.4(11) . . ?
C18B C16B C15B 122.1(10) . . ?
C17B C16B C15B 116.3(10) . . ?
N3B C17B C21B 118.0(10) . . ?
N3B C17B C16B 122.5(12) . . ?
C21B C17B C16B 119.5(10) . . ?
C16B C18B C19B 119.7(12) . . ?
C16B C18B H18B 120.1 . . ?
C19B C18B H18B 120.1 . . ?
C20B C19B C18B 118.5(11) . . ?
C20B C19B C23B 121.5(11) . . ?
C18B C19B C23B 119.3(11) . . ?
C19B C20B N4B 121.7(11) . . ?
C19B C20B C21B 123.6(13) . . ?
N4B C20B C21B 114.7(11) . . ?
C20B C21B C17B 117.1(11) . . ?
C20B C21B C22B 120.9(12) . . ?
C17B C21B C22B 121.8(10) . . ?
C21B C22B H22D 109.5 . . ?
C21B C22B H22E 109.5 . . ?
H22D C22B H22E 109.5 . . ?
C21B C22B H22F 109.5 . . ?
H22D C22B H22F 109.5 . . ?
H22E C22B H22F 109.5 . . ?
O5B C23B C24B 127.6(13) . . ?
O5B C23B C19B 114.7(13) . . ?
C24B C23B C19B 116.1(12) . . ?
C25B C24B C23B 117.8(12) . . ?
C25B C24B H24B 121.1 . . ?
C23B C24B H24B 121.1 . . ?
N4B C25B C24B 128.0(12) . . ?
N4B C25B C26B 113.9(11) . . ?
C24B C25B C26B 117.8(11) . . ?
O7B C26B O6B 125.0(13) . . ?
O7B C26B C25B 119.7(12) . . ?
O6B C26B C25B 115.0(12) . . ?
O4B C27B C28B 108.0(10) . . ?
O4B C27B H27C 110.1 . . ?
C28B C27B H27C 110.1 . . ?
O4B C27B H27D 110.1 . . ?
C28B C27B H27D 110.1 . . ?
H27C C27B H27D 108.4 . . ?
C30B C28B C29B 116.3(13) . . ?
C30B C28B C27B 111.7(12) . . ?
C29B C28B C27B 103.0(11) . . ?
C30B C28B H28B 108.5 . . ?
C29B C28B H28B 108.5 . . ?
C27B C28B H28B 108.5 . . ?
C28B C29B H29D 109.5 . . ?
C28B C29B H29E 109.5 . . ?
H29D C29B H29E 109.5 . . ?
C28B C29B H29F 109.5 . . ?
H29D C29B H29F 109.5 . . ?
H29E C29B H29F 109.5 . . ?
C28B C30B H30D 109.5 . . ?
C28B C30B H30E 109.5 . . ?
H30D C30B H30E 109.5 . . ?
C28B C30B H30F 109.5 . . ?
H30D C30B H30F 109.5 . . ?
H30E C30B H30F 109.5 . . ?
O5B C31B C32B 107.0(10) . . ?
O5B C31B H31C 110.3 . . ?
C32B C31B H31C 110.3 . . ?
O5B C31B H31D 110.3 . . ?
C32B C31B H31D 110.3 . . ?
H31C C31B H31D 108.6 . . ?
C33B C32B C31B 111.9(11) . . ?
C33B C32B C34B 113.2(13) . . ?
C31B C32B C34B 109.6(12) . . ?
C33B C32B H32B 107.3 . . ?
C31B C32B H32B 107.3 . . ?
C34B C32B H32B 107.3 . . ?
C32B C33B H33D 109.5 . . ?
C32B C33B H33E 109.5 . . ?
H33D C33B H33E 109.5 . . ?
C32B C33B H33F 109.5 . . ?
H33D C33B H33F 109.5 . . ?
H33E C33B H33F 109.5 . . ?
C32B C34B H34D 109.5 . . ?
C32B C34B H34E 109.5 . . ?
H34D C34B H34E 109.5 . . ?
C32B C34B H34F 109.5 . . ?
H34D C34B H34F 109.5 . . ?
H34E C34B H34F 109.5 . . ?
O6B C35B H35D 109.5 . . ?
O6B C35B H35E 109.5 . . ?
H35D C35B H35E 109.5 . . ?
O6B C35B H35F 109.5 . . ?
H35D C35B H35F 109.5 . . ?
H35E C35B H35F 109.5 . . ?
N5 C36 H36A 109.5 . . ?
N5 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
N5 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C38 C37 C42 119.7(2) . . ?
C38 C37 N5 120.5(2) . . ?
C42 C37 N5 119.8(2) . . ?
C37 C38 C39 121.7(2) . . ?
C37 C38 H38 119.2 . . ?
C39 C38 H38 119.2 . . ?
C38 C39 C40 117.8(2) . . ?
C38 C39 C43 114.5(2) . . ?
C40 C39 C43 127.7(2) . . ?
C41 C40 O8 122.6(2) . . ?
C41 C40 C39 120.5(2) . . ?
O8 C40 C39 116.9(2) . . ?
C40 C41 C42 120.7(2) . . ?
C40 C41 H41 119.6 . . ?
C42 C41 H41 119.6 . . ?
C37 C42 C41 119.6(2) . . ?
C37 C42 H42 120.2 . . ?
C41 C42 H42 120.2 . . ?
O9 C43 N6 122.5(2) . . ?
O9 C43 C39 120.18(19) . . ?
N6 C43 C39 117.3(2) . . ?
O8 C44 H44A 109.5 . . ?
O8 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
O8 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
N7 C45 N6 112.6(2) . . ?
N7 C45 C46 125.5(2) . . ?
N6 C45 C46 121.89(19) . . ?
C47 C46 C45 117.6(2) . . ?
C47 C46 H46 121.2 . . ?
C45 C46 H46 121.2 . . ?
C46 C47 O10 125.4(2) . . ?
C46 C47 C48 120.6(2) . . ?
O10 C47 C48 114.0(2) . . ?
C50 C48 C49 121.2(2) . . ?
C50 C48 C47 122.0(2) . . ?
C49 C48 C47 116.8(2) . . ?
N7 C49 C53 118.1(2) . . ?
N7 C49 C48 122.0(2) . . ?
C53 C49 C48 119.9(2) . . ?
C48 C50 C51 119.6(2) . . ?
C48 C50 H50 120.2 . . ?
C51 C50 H50 120.2 . . ?
C50 C51 C52 120.1(2) . . ?
C50 C51 C55 121.9(2) . . ?
C52 C51 C55 117.9(2) . . ?
N8 C52 C53 116.6(2) . . ?
N8 C52 C51 122.2(2) . . ?
C53 C52 C51 121.2(2) . . ?
C49 C53 C52 118.0(2) . . ?
C49 C53 C54 121.6(2) . . ?
C52 C53 C54 120.4(2) . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C56 C55 O11 126.0(2) . . ?
C56 C55 C51 118.9(3) . . ?
O11 C55 C51 115.1(2) . . ?
C55 C56 C57 118.0(2) . . ?
C55 C56 H56 121.0 . . ?
C57 C56 H56 121.0 . . ?
N8 C57 C56 126.6(2) . . ?
N8 C57 C58 117.2(3) . . ?
C56 C57 C58 116.2(2) . . ?
O13 C58 O12 124.9(2) . . ?
O13 C58 C57 122.3(3) . . ?
O12 C58 C57 112.8(2) . . ?
O10 C59 C60 104.0(12) . . ?
O10 C59 H59A 110.9 . . ?
C60 C59 H59A 110.9 . . ?
O10 C59 H59B 110.9 . . ?
C60 C59 H59B 110.9 . . ?
H59A C59 H59B 109.0 . . ?
C61 C60 C59 108.9(12) . . ?
C61 C60 C62 111.0(12) . . ?
C59 C60 C62 107.4(11) . . ?
C61 C60 H60 109.9 . . ?
C59 C60 H60 109.9 . . ?
C62 C60 H60 109.9 . . ?
C60 C61 H61A 109.5 . . ?
C60 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C60 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C60 C62 H62A 109.5 . . ?
C60 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C60 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
O10 C59B C60B 108.8(7) . . ?
O10 C59B H59C 109.9 . . ?
C60B C59B H59C 109.9 . . ?
O10 C59B H59D 109.9 . . ?
C60B C59B H59D 109.9 . . ?
H59C C59B H59D 108.3 . . ?
C61B C60B C59B 115.1(8) . . ?
C61B C60B C62B 111.6(7) . . ?
C59B C60B C62B 106.5(7) . . ?
C61B C60B H60B 107.8 . . ?
C59B C60B H60B 107.8 . . ?
C62B C60B H60B 107.8 . . ?
C60B C61B H61D 109.5 . . ?
C60B C61B H61E 109.5 . . ?
H61D C61B H61E 109.5 . . ?
C60B C61B H61F 109.5 . . ?
H61D C61B H61F 109.5 . . ?
H61E C61B H61F 109.5 . . ?
C60B C62B H62D 109.5 . . ?
C60B C62B H62E 109.5 . . ?
H62D C62B H62E 109.5 . . ?
C60B C62B H62F 109.5 . . ?
H62D C62B H62F 109.5 . . ?
H62E C62B H62F 109.5 . . ?
O11 C63 C64 109.3(3) . . ?
O11 C63 H63A 109.8 . . ?
C64 C63 H63A 109.8 . . ?
O11 C63 H63B 109.8 . . ?
C64 C63 H63B 109.8 . . ?
H63A C63 H63B 108.3 . . ?
C63 C64 C65 111.7(5) . . ?
C63 C64 C66 108.6(4) . . ?
C65 C64 C66 111.8(5) . . ?
C63 C64 H64 108.2 . . ?
C65 C64 H64 108.2 . . ?
C66 C64 H64 108.2 . . ?
C64 C65 H65A 109.5 . . ?
C64 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C64 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C64 C66 H66A 109.5 . . ?
C64 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C64 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C64B C63B O11 110.0(17) . . ?
C64B C63B H63C 109.7 . . ?
O11 C63B H63C 109.7 . . ?
C64B C63B H63D 109.7 . . ?
O11 C63B H63D 109.7 . . ?
H63C C63B H63D 108.2 . . ?
C65B C64B C63B 110.1(19) . . ?
C65B C64B C66B 112.3(19) . . ?
C63B C64B C66B 106.7(16) . . ?
C65B C64B H64B 109.2 . . ?
C63B C64B H64B 109.2 . . ?
C66B C64B H64B 109.2 . . ?
C64B C65B H65D 109.5 . . ?
C64B C65B H65E 109.5 . . ?
H65D C65B H65E 109.5 . . ?
C64B C65B H65F 109.5 . . ?
H65D C65B H65F 109.5 . . ?
H65E C65B H65F 109.5 . . ?
C64B C66B H66D 109.5 . . ?
C64B C66B H66E 109.5 . . ?
H66D C66B H66E 109.5 . . ?
C64B C66B H66F 109.5 . . ?
H66D C66B H66F 109.5 . . ?
H66E C66B H66F 109.5 . . ?
O12 C67 H67A 109.5 . . ?
O12 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
O12 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
Cl2 C68 Cl3 111.5(2) . . ?
Cl2 C68 Cl1 112.4(2) . . ?
Cl3 C68 Cl1 109.7(2) . . ?
Cl2 C68 H68 107.7 . . ?
Cl3 C68 H68 107.7 . . ?
Cl1 C68 H68 107.7 . . ?
Cl1B C68B Cl2B 108.9(14) . . ?
Cl1B C68B Cl3B 106.9(13) . . ?
Cl2B C68B Cl3B 106.3(14) . . ?
Cl1B C68B H68B 111.5 . . ?
Cl2B C68B H68B 111.5 . . ?
Cl3B C68B H68B 111.5 . . ?
C2 N1 C6 120.3(2) . . ?
C2 N1 C5 119.6(3) . . ?
C6 N1 C5 119.7(3) . . ?
C3 N5 C37 119.9(2) . . ?
C3 N5 C36 119.8(2) . . ?
C37 N5 C36 119.03(18) . . ?
C43 N6 C45 129.2(2) . . ?
C43 N6 H6 115.4 . . ?
C45 N6 H6 115.4 . . ?
C45 N7 C49 117.4(2) . . ?
C57 N8 C52 116.2(2) . . ?
C40 O8 C44 118.2(2) . . ?
C47 O10 C59B 120.0(4) . . ?
C47 O10 C59 114.1(7) . . ?
C55 O11 C63 117.9(2) . . ?
C55 O11 C63B 111.0(9) . . ?
C58 O12 C67 115.0(2) . . ?
Cl4 C69 Cl5 113.0(11) . . ?
Cl4 C69 Cl6 106.1(10) . . ?
Cl5 C69 Cl6 117.2(10) . . ?
Cl4 C69 H69 106.6 . . ?
Cl5 C69 H69 106.6 . . ?
Cl6 C69 H69 106.6 . . ?
Cl4B C69B Cl5B 108.1(13) . . ?
Cl4B C69B Cl6B 111.4(12) . . ?
Cl5B C69B Cl6B 99.0(13) . . ?
Cl4B C69B H69B 112.5 . . ?
Cl5B C69B H69B 112.5 . . ?
Cl6B C69B H69B 112.5 . . ?

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
O1 C1 C2 N1 9.2(6) . . . . ?
C4 C1 C2 N1 -173.1(3) . . . . ?
O1 C1 C2 C3 -172.8(4) . . . . ?
C4 C1 C2 C3 4.8(2) . . . . ?
N1 C2 C3 N5 -8.2(5) . . . . ?
C1 C2 C3 N5 173.9(3) . . . . ?
N1 C2 C3 C4 173.0(3) . . . . ?
C1 C2 C3 C4 -4.9(2) . . . . ?
N5 C3 C4 O2 8.0(6) . . . . ?
C2 C3 C4 O2 -173.2(4) . . . . ?
N5 C3 C4 C1 -174.0(3) . . . . ?
C2 C3 C4 C1 4.8(2) . . . . ?
O1 C1 C4 O2 -9.1(6) . . . . ?
C2 C1 C4 O2 173.4(4) . . . . ?
O1 C1 C4 C3 173.0(4) . . . . ?
C2 C1 C4 C3 -4.6(2) . . . . ?
C11 C6 C7 C8 3.1(5) . . . . ?
N1 C6 C7 C8 -178.3(3) . . . . ?
C6 C7 C8 C9 -0.9(5) . . . . ?
C7 C8 C9 N2 177.4(3) . . . . ?
C7 C8 C9 C10 -1.2(5) . . . . ?
C7 C8 C9 N2B -172.3(5) . . . . ?
N2 C9 C10 C11 -177.5(3) . . . . ?
C8 C9 C10 C11 1.2(4) . . . . ?
N2B C9 C10 C11 173.8(4) . . . . ?
C9 C10 C11 C6 1.0(4) . . . . ?
C7 C6 C11 C10 -3.1(4) . . . . ?
N1 C6 C11 C10 178.3(3) . . . . ?
C10 C9 N2 C12 166.3(4) . . . . ?
C8 C9 N2 C12 -12.3(7) . . . . ?
C9 N2 C12 O3 -1.0(9) . . . . ?
C9 N2 C12 C13 176.6(4) . . . . ?
C17 N3 C13 C14 0.5(6) . . . . ?
C17 N3 C13 C12 -177.7(4) . . . . ?
O3 C12 C13 N3 169.9(5) . . . . ?
N2 C12 C13 N3 -7.9(6) . . . . ?
O3 C12 C13 C14 -8.5(7) . . . . ?
N2 C12 C13 C14 173.8(4) . . . . ?
N3 C13 C14 C15 0.3(7) . . . . ?
C12 C13 C14 C15 178.5(4) . . . . ?
C27 O4 C15 C14 7.8(7) . . . . ?
C27 O4 C15 C16 -171.9(4) . . . . ?
C13 C14 C15 O4 -180.0(4) . . . . ?
C13 C14 C15 C16 -0.3(6) . . . . ?
O4 C15 C16 C18 0.5(6) . . . . ?
C14 C15 C16 C18 -179.2(4) . . . . ?
O4 C15 C16 C17 179.4(4) . . . . ?
C14 C15 C16 C17 -0.4(6) . . . . ?
C13 N3 C17 C21 178.3(4) . . . . ?
C13 N3 C17 C16 -1.2(6) . . . . ?
C18 C16 C17 N3 180.0(4) . . . . ?
C15 C16 C17 N3 1.1(6) . . . . ?
C18 C16 C17 C21 0.5(6) . . . . ?
C15 C16 C17 C21 -178.4(4) . . . . ?
C17 C16 C18 C19 -1.0(7) . . . . ?
C15 C16 C18 C19 177.8(5) . . . . ?
C16 C18 C19 C20 1.1(8) . . . . ?
C16 C18 C19 C23 -178.6(5) . . . . ?
C25 N4 C20 C19 1.7(7) . . . . ?
C25 N4 C20 C21 -179.4(4) . . . . ?
C23 C19 C20 N4 -2.3(8) . . . . ?
C18 C19 C20 N4 178.0(5) . . . . ?
C23 C19 C20 C21 178.9(5) . . . . ?
C18 C19 C20 C21 -0.8(8) . . . . ?
N4 C20 C21 C17 -178.5(4) . . . . ?
C19 C20 C21 C17 0.4(6) . . . . ?
N4 C20 C21 C22 4.2(6) . . . . ?
C19 C20 C21 C22 -176.9(5) . . . . ?
N3 C17 C21 C20 -179.7(3) . . . . ?
C16 C17 C21 C20 -0.2(6) . . . . ?
N3 C17 C21 C22 -2.4(6) . . . . ?
C16 C17 C21 C22 177.1(4) . . . . ?
C31 O5 C23 C24 -5.1(9) . . . . ?
C31 O5 C23 C19 177.1(5) . . . . ?
C20 C19 C23 O5 -178.7(5) . . . . ?
C18 C19 C23 O5 1.0(8) . . . . ?
C20 C19 C23 C24 3.3(9) . . . . ?
C18 C19 C23 C24 -177.0(7) . . . . ?
O5 C23 C24 C25 178.3(6) . . . . ?
C19 C23 C24 C25 -3.9(12) . . . . ?
C20 N4 C25 C24 -2.6(9) . . . . ?
C20 N4 C25 C26 179.5(4) . . . . ?
C23 C24 C25 N4 3.9(13) . . . . ?
C23 C24 C25 C26 -178.2(7) . . . . ?
C35 O6 C26 O7 -2.3(11) . . . . ?
C35 O6 C26 C25 175.4(7) . . . . ?
N4 C25 C26 O7 170.8(6) . . . . ?
C24 C25 C26 O7 -7.3(10) . . . . ?
N4 C25 C26 O6 -6.9(8) . . . . ?
C24 C25 C26 O6 174.9(7) . . . . ?
C15 O4 C27 C28 172.1(4) . . . . ?
O4 C27 C28 C30 -55.8(7) . . . . ?
O4 C27 C28 C29 179.2(4) . . . . ?
C23 O5 C31 C32 -179.3(4) . . . . ?
O5 C31 C32 C33 60.1(6) . . . . ?
O5 C31 C32 C34 -176.7(5) . . . . ?
C10 C9 N2B C12B 165.4(9) . . . . ?
C8 C9 N2B C12B -23.0(13) . . . . ?
C9 N2B C12B O3B 12.7(18) . . . . ?
C9 N2B C12B C13B -174.6(8) . . . . ?
C17B N3B C13B C14B -0.4(18) . . . . ?
C17B N3B C13B C12B -177.2(10) . . . . ?
O3B C12B C13B N3B 164.2(12) . . . . ?
N2B C12B C13B N3B -8.6(16) . . . . ?
O3B C12B C13B C14B -13.0(17) . . . . ?
N2B C12B C13B C14B 174.2(10) . . . . ?
N3B C13B C14B C15B 0.0(19) . . . . ?
C12B C13B C14B C15B 176.9(11) . . . . ?
C27B O4B C15B C14B 10.5(17) . . . . ?
C27B O4B C15B C16B -171.0(10) . . . . ?
C13B C14B C15B O4B 180.0(11) . . . . ?
C13B C14B C15B C16B 1.5(18) . . . . ?
O4B C15B C16B C18B 4.5(17) . . . . ?
C14B C15B C16B C18B -176.9(12) . . . . ?
O4B C15B C16B C17B 178.9(10) . . . . ?
C14B C15B C16B C17B -2.5(17) . . . . ?
C13B N3B C17B C21B -180.0(11) . . . . ?
C13B N3B C17B C16B -0.8(17) . . . . ?
C18B C16B C17B N3B 176.6(12) . . . . ?
C15B C16B C17B N3B 2.1(17) . . . . ?
C18B C16B C17B C21B -4.3(18) . . . . ?
C15B C16B C17B C21B -178.7(11) . . . . ?
C17B C16B C18B C19B 5.7(19) . . . . ?
C15B C16B C18B C19B 179.8(12) . . . . ?
C16B C18B C19B C20B -4.8(19) . . . . ?
C16B C18B C19B C23B -174.6(16) . . . . ?
C18B C19B C20B N4B -179.4(13) . . . . ?
C23B C19B C20B N4B -10(2) . . . . ?
C18B C19B C20B C21B 3(2) . . . . ?
C23B C19B C20B C21B 172.2(16) . . . . ?
C25B N4B C20B C19B 6(2) . . . . ?
C25B N4B C20B C21B -175.7(13) . . . . ?
C19B C20B C21B C17B -1(2) . . . . ?
N4B C20B C21B C17B -179.3(11) . . . . ?
C19B C20B C21B C22B -176.5(13) . . . . ?
N4B C20B C21B C22B 5.4(19) . . . . ?
N3B C17B C21B C20B -178.9(11) . . . . ?
C16B C17B C21B C20B 1.9(17) . . . . ?
N3B C17B C21B C22B -3.6(17) . . . . ?
C16B C17B C21B C22B 177.2(11) . . . . ?
C31B O5B C23B C24B -25(3) . . . . ?
C31B O5B C23B C19B 170.1(14) . . . . ?
C20B C19B C23B O5B 177.0(15) . . . . ?
C18B C19B C23B O5B -13(3) . . . . ?
C20B C19B C23B C24B 10(3) . . . . ?
C18B C19B C23B C24B 179.8(15) . . . . ?
O5B C23B C24B C25B -172.4(19) . . . . ?
C19B C23B C24B C25B -8(3) . . . . ?
C20B N4B C25B C24B -4(2) . . . . ?
C20B N4B C25B C26B -177.4(13) . . . . ?
C23B C24B C25B N4B 5(3) . . . . ?
C23B C24B C25B C26B 178.3(16) . . . . ?
C35B O6B C26B O7B -2(2) . . . . ?
C35B O6B C26B C25B -175.9(12) . . . . ?
N4B C25B C26B O7B -179.4(14) . . . . ?
C24B C25B C26B O7B 6(2) . . . . ?
N4B C25B C26B O6B -5.2(19) . . . . ?
C24B C25B C26B O6B -179.4(13) . . . . ?
C15B O4B C27B C28B 178.6(10) . . . . ?
O4B C27B C28B C30B -52.5(16) . . . . ?
O4B C27B C28B C29B -178.0(11) . . . . ?
C23B O5B C31B C32B -167.8(14) . . . . ?
O5B C31B C32B C33B 54.8(14) . . . . ?
O5B C31B C32B C34B -71.6(15) . . . . ?
C42 C37 C38 C39 0.8(4) . . . . ?
N5 C37 C38 C39 179.2(2) . . . . ?
C37 C38 C39 C40 -1.5(4) . . . . ?
C37 C38 C39 C43 176.7(2) . . . . ?
C38 C39 C40 C41 2.1(4) . . . . ?
C43 C39 C40 C41 -175.8(3) . . . . ?
C38 C39 C40 O8 -178.9(2) . . . . ?
C43 C39 C40 O8 3.1(4) . . . . ?
O8 C40 C41 C42 179.0(2) . . . . ?
C39 C40 C41 C42 -2.1(4) . . . . ?
C38 C37 C42 C41 -0.7(4) . . . . ?
N5 C37 C42 C41 -179.1(2) . . . . ?
C40 C41 C42 C37 1.4(4) . . . . ?
C38 C39 C43 O9 0.3(4) . . . . ?
C40 C39 C43 O9 178.4(3) . . . . ?
C38 C39 C43 N6 -178.5(2) . . . . ?
C40 C39 C43 N6 -0.5(4) . . . . ?
N7 C45 C46 C47 -2.7(4) . . . . ?
N6 C45 C46 C47 175.9(3) . . . . ?
C45 C46 C47 O10 -176.9(3) . . . . ?
C45 C46 C47 C48 3.8(4) . . . . ?
C46 C47 C48 C50 175.8(3) . . . . ?
O10 C47 C48 C50 -3.5(4) . . . . ?
C46 C47 C48 C49 -2.5(4) . . . . ?
O10 C47 C48 C49 178.1(2) . . . . ?
C50 C48 C49 N7 -178.5(2) . . . . ?
C47 C48 C49 N7 -0.1(4) . . . . ?
C50 C48 C49 C53 1.8(4) . . . . ?
C47 C48 C49 C53 -179.8(2) . . . . ?
C49 C48 C50 C51 0.0(4) . . . . ?
C47 C48 C50 C51 -178.3(3) . . . . ?
C48 C50 C51 C52 -1.1(4) . . . . ?
C48 C50 C51 C55 175.8(2) . . . . ?
C50 C51 C52 N8 179.4(2) . . . . ?
C55 C51 C52 N8 2.3(4) . . . . ?
C50 C51 C52 C53 0.5(4) . . . . ?
C55 C51 C52 C53 -176.6(2) . . . . ?
N7 C49 C53 C52 177.9(2) . . . . ?
C48 C49 C53 C52 -2.4(4) . . . . ?
N7 C49 C53 C54 -0.4(4) . . . . ?
C48 C49 C53 C54 179.3(3) . . . . ?
N8 C52 C53 C49 -177.7(2) . . . . ?
C51 C52 C53 C49 1.3(4) . . . . ?
N8 C52 C53 C54 0.6(4) . . . . ?
C51 C52 C53 C54 179.6(3) . . . . ?
C50 C51 C55 C56 -175.0(3) . . . . ?
C52 C51 C55 C56 2.0(4) . . . . ?
C50 C51 C55 O11 4.0(4) . . . . ?
C52 C51 C55 O11 -179.0(2) . . . . ?
O11 C55 C56 C57 177.1(3) . . . . ?
C51 C55 C56 C57 -4.0(4) . . . . ?
C55 C56 C57 N8 1.8(4) . . . . ?
C55 C56 C57 C58 179.2(2) . . . . ?
N8 C57 C58 O13 154.5(3) . . . . ?
C56 C57 C58 O13 -23.1(4) . . . . ?
N8 C57 C58 O12 -27.6(3) . . . . ?
C56 C57 C58 O12 154.8(2) . . . . ?
O10 C59 C60 C61 60.6(16) . . . . ?
O10 C59 C60 C62 -179.2(13) . . . . ?
O10 C59B C60B C61B 50.1(11) . . . . ?
O10 C59B C60B C62B 174.3(8) . . . . ?
O11 C63 C64 C65 -54.1(5) . . . . ?
O11 C63 C64 C66 -177.9(4) . . . . ?
O11 C63B C64B C65B 46(3) . . . . ?
O11 C63B C64B C66B 168(2) . . . . ?
C3 C2 N1 C6 -25.9(4) . . . . ?
C1 C2 N1 C6 151.2(3) . . . . ?
C3 C2 N1 C5 161.6(3) . . . . ?
C1 C2 N1 C5 -21.3(5) . . . . ?
C7 C6 N1 C2 146.3(3) . . . . ?
C11 C6 N1 C2 -35.2(4) . . . . ?
C7 C6 N1 C5 -41.2(4) . . . . ?
C11 C6 N1 C5 137.3(3) . . . . ?
C2 C3 N5 C37 -28.4(4) . . . . ?
C4 C3 N5 C37 150.0(3) . . . . ?
C2 C3 N5 C36 164.6(3) . . . . ?
C4 C3 N5 C36 -17.1(4) . . . . ?
C38 C37 N5 C3 138.7(3) . . . . ?
C42 C37 N5 C3 -43.0(4) . . . . ?
C38 C37 N5 C36 -54.2(4) . . . . ?
C42 C37 N5 C36 124.1(3) . . . . ?
O9 C43 N6 C45 2.2(4) . . . . ?
C39 C43 N6 C45 -179.0(2) . . . . ?
N7 C45 N6 C43 178.5(2) . . . . ?
C46 C45 N6 C43 -0.3(4) . . . . ?
N6 C45 N7 C49 -178.6(2) . . . . ?
C46 C45 N7 C49 0.1(4) . . . . ?
C53 C49 N7 C45 -179.0(2) . . . . ?
C48 C49 N7 C45 1.3(4) . . . . ?
C56 C57 N8 C52 2.4(4) . . . . ?
C58 C57 N8 C52 -174.9(2) . . . . ?
C53 C52 N8 C57 174.6(2) . . . . ?
C51 C52 N8 C57 -4.4(4) . . . . ?
C41 C40 O8 C44 -17.8(4) . . . . ?
C39 C40 O8 C44 163.2(2) . . . . ?
C46 C47 O10 C59B -12.4(7) . . . . ?
C48 C47 O10 C59B 167.0(6) . . . . ?
C46 C47 O10 C59 5.3(11) . . . . ?
C48 C47 O10 C59 -175.4(10) . . . . ?
C60B C59B O10 C47 175.9(5) . . . . ?
C60 C59 O10 C47 174.7(8) . . . . ?
C56 C55 O11 C63 2.4(4) . . . . ?
C51 C55 O11 C63 -176.6(3) . . . . ?
C56 C55 O11 C63B 25.7(14) . . . . ?
C51 C55 O11 C63B -153.2(14) . . . . ?
C64 C63 O11 C55 -176.6(3) . . . . ?
C64B C63B O11 C55 153.3(18) . . . . ?
O13 C58 O12 C67 -3.8(4) . . . . ?
C57 C58 O12 C67 178.3(2) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N2 H2 N3 0.88 2.22 2.668(6) 111.2 .
N6 H6 O8 0.88 1.92 2.655(3) 140.7 .

_refine_diff_density_max         0.518
_refine_diff_density_min         -0.370
_refine_diff_density_rms         0.063


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

data_jau_290_sq
_database_code_depnum_ccdc_archive 'CCDC 1885613'
loop_
_audit_author_name
_audit_author_address
'Peter Mayer'
;LMU M?nchen
Germany
;
_audit_update_record             
;
2018-12-17 deposited with the CCDC.	2019-08-05 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT084_jau_290_sq          
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.36 Report
RESPONSE: Yes, unfortunately. SQUEEZE did improve the R values significantly,
however, they are still high.
;
# end Validation Reply Form

_audit_block_code                C109H114N14O20_ja290_huc
_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C109 H114 N14 O20'
_chemical_formula_sum            'C109 H114 N14 O20'
_chemical_formula_weight         1940.14

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.6470(6)
_cell_length_b                   23.8157(6)
_cell_length_c                   24.7874(6)
_cell_angle_alpha                104.064(2)
_cell_angle_beta                 96.215(4)
_cell_angle_gamma                96.776(3)
_cell_volume                     6555.6(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    22111
_cell_measurement_theta_min      2.2960
_cell_measurement_theta_max      73.2220

_exptl_crystal_description       platelet
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.983
_exptl_crystal_F_000             2052
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.010
_exptl_absorpt_coefficient_mu    0.561
_shelx_estimated_absorpt_T_min   0.850
_shelx_estimated_absorpt_T_max   0.994
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.44980
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'FRX rotating anode'
_diffrn_measurement_device_type  
'dtrek-CrysAlisPro-abstract goniometer imported rigaku-d*trek images'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            64400
_diffrn_reflns_av_unetI/netI     0.0768
_diffrn_reflns_av_R_equivalents  0.0956
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         1.856
_diffrn_reflns_theta_max         74.540
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.939
_diffrn_measured_fraction_theta_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.939
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.939
_diffrn_reflns_point_group_measured_fraction_full 0.979
_reflns_number_total             25205
_reflns_number_gt                16793
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.

 Structure factors included contributions from the .fab file.

 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
The ISOR instruction has been applied in order to improve the anisotropic
displacement parameters of seven atoms.

The SQUEEZE (Spek, A. L., Acta Cryst. 2015, C71, 9-18) routine embedded 
in PLATON (Spek, A. L. (2009). Acta Cryst. D65, 148-155) has been employed 
in order to remove all diffraction contributions of all solvent molecules.
In first refinement steps seven (partly disordered) chloroform moieties
could be located. However, there were still rather high remaining
electron densities close to these chloroform molecules which could not
be modelled properly. As a consequence the structure did not improve
well after running SQUEEZE including the seven chloroform moieties 
(SQUEEZE does not eliminate electron densities located close to atoms
of the structure model). Finally, all chloroform molecules were deleted,
the structure was then refined as good as possible, and then SQUEEZE
was started.  
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1676P)²+9.5946P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         25205
_refine_ls_number_parameters     1311
_refine_ls_number_restraints     42
_refine_ls_R_factor_all          0.1463
_refine_ls_R_factor_gt           0.1200
_refine_ls_wR_factor_ref         0.3636
_refine_ls_wR_factor_gt          0.3382
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_restrained_S_all      1.038
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.5948(6) 0.3096(3) 0.0536(2) 0.0737(15) Uani 1 1 d . . . . .
H1A H 0.583565 0.284151 0.015233 0.111 Uiso 1 1 calc R U . . .
H1B H 0.678540 0.321952 0.066661 0.111 Uiso 1 1 calc R U . . .
H1C H 0.556442 0.344077 0.053858 0.111 Uiso 1 1 calc R U . . .
C2 C 0.5490(5) 0.3079(2) 0.1442(2) 0.0595(12) Uani 1 1 d . . . . .
C3 C 0.4931(5) 0.2706(2) 0.1782(2) 0.0577(11) Uani 1 1 d . . . . .
C4 C 0.4615(5) 0.2104(2) 0.1541(2) 0.0630(12) Uani 1 1 d . . . . .
H4 H 0.473532 0.193206 0.116750 0.076 Uiso 1 1 calc R U . . .
C5 C 0.4119(5) 0.1766(2) 0.1867(2) 0.0631(12) Uani 1 1 d . . . . .
C6 C 0.3940(5) 0.2047(2) 0.2421(2) 0.0579(11) Uani 1 1 d . . . . .
C7 C 0.4263(4) 0.2665(2) 0.2613(2) 0.0560(11) Uani 1 1 d . . . . .
C8 C 0.4062(5) 0.2974(2) 0.3149(2) 0.0586(11) Uani 1 1 d . . . . .
C9 C 0.3521(4) 0.2652(2) 0.3494(2) 0.0548(10) Uani 1 1 d . . . . .
C10 C 0.3249(4) 0.2032(2) 0.3303(2) 0.0575(11) Uani 1 1 d . . . . .
C11 C 0.3439(5) 0.1738(2) 0.2774(2) 0.0615(12) Uani 1 1 d . . . . .
H11 H 0.323046 0.132465 0.264938 0.074 Uiso 1 1 calc R U . . .
C12 C 0.2735(5) 0.1736(2) 0.3684(2) 0.0585(11) Uani 1 1 d . . . . .
C13 C 0.2507(5) 0.2048(2) 0.4184(2) 0.0620(12) Uani 1 1 d . . . . .
H13 H 0.215927 0.185926 0.443581 0.074 Uiso 1 1 calc R U . . .
C14 C 0.2802(5) 0.2665(2) 0.4322(2) 0.0574(11) Uani 1 1 d . . . . .
C15 C 0.4375(6) 0.3621(2) 0.3343(2) 0.0723(15) Uani 1 1 d . . . . .
H15A H 0.520419 0.373124 0.332283 0.108 Uiso 1 1 calc R U . . .
H15B H 0.422817 0.375565 0.373204 0.108 Uiso 1 1 calc R U . . .
H15C H 0.390014 0.380271 0.310232 0.108 Uiso 1 1 calc R U . . .
C16 C 0.3830(6) 0.0894(3) 0.1120(3) 0.0739(15) Uani 1 1 d . . . . .
H16A H 0.465856 0.089124 0.106450 0.089 Uiso 1 1 calc R U . . .
H16B H 0.346252 0.110213 0.086248 0.089 Uiso 1 1 calc R U . . .
C17 C 0.3208(7) 0.0279(3) 0.0998(3) 0.090(2) Uani 1 1 d . . . . .
H17 H 0.358134 0.007432 0.126283 0.108 Uiso 1 1 calc R U . . .
C18 C 0.3308(9) -0.0040(3) 0.0395(4) 0.113(3) Uani 1 1 d . . . . .
H18A H 0.306839 -0.046086 0.033637 0.170 Uiso 1 1 calc R U . . .
H18B H 0.411946 0.003285 0.032716 0.170 Uiso 1 1 calc R U . . .
H18C H 0.280097 0.010511 0.013355 0.170 Uiso 1 1 calc R U . . .
C19 C 0.1945(9) 0.0284(4) 0.1070(5) 0.130(3) Uani 1 1 d . U . . .
H19A H 0.155828 -0.011809 0.101447 0.194 Uiso 1 1 calc R U . . .
H19B H 0.156539 0.045933 0.079225 0.194 Uiso 1 1 calc R U . . .
H19C H 0.188824 0.051422 0.144901 0.194 Uiso 1 1 calc R U . . .
C20 C 0.1962(8) 0.0832(3) 0.3845(3) 0.098(2) Uani 1 1 d . . . . .
H20A H 0.116977 0.093291 0.388487 0.118 Uiso 1 1 calc R U . . .
H20B H 0.242999 0.093656 0.422279 0.118 Uiso 1 1 calc R U . . .
C21 C 0.1894(9) 0.0181(3) 0.3570(4) 0.104(3) Uani 1 1 d . . . . .
H21 H 0.150698 0.009210 0.317217 0.124 Uiso 1 1 calc R U . . .
C22 C 0.3005(14) 0.0016(5) 0.3578(9) 0.209(8) Uani 1 1 d . . . . .
H22A H 0.331893 0.005665 0.323611 0.314 Uiso 1 1 calc R U . . .
H22B H 0.295341 -0.039301 0.359572 0.314 Uiso 1 1 calc R U . . .
H22C H 0.352228 0.026708 0.390789 0.314 Uiso 1 1 calc R U . . .
C23 C 0.1152(12) -0.0163(4) 0.3899(5) 0.149(4) Uani 1 1 d . U . . .
H23A H 0.118192 0.007683 0.428424 0.224 Uiso 1 1 calc R U . . .
H23B H 0.146294 -0.052562 0.390832 0.224 Uiso 1 1 calc R U . . .
H23C H 0.034032 -0.025714 0.371399 0.224 Uiso 1 1 calc R U . . .
C24 C 0.2007(5) 0.2885(2) 0.5237(2) 0.0617(12) Uani 1 1 d . . . . .
C25 C 0.1855(5) 0.3386(2) 0.5713(2) 0.0617(12) Uani 1 1 d . . . . .
C26 C 0.2308(5) 0.3988(2) 0.5811(2) 0.0627(12) Uani 1 1 d . . . . .
C27 C 0.2065(6) 0.4394(2) 0.6273(2) 0.0687(13) Uani 1 1 d . . . . .
H27 H 0.241379 0.479196 0.635204 0.082 Uiso 1 1 calc R U . . .
C28 C 0.1313(6) 0.4222(3) 0.6623(2) 0.0708(14) Uani 1 1 d . . . . .
H28 H 0.114755 0.449892 0.693996 0.085 Uiso 1 1 calc R U . . .
C29 C 0.0812(6) 0.3642(2) 0.6502(2) 0.0680(14) Uani 1 1 d . . . . .
C30 C 0.1116(5) 0.3227(2) 0.6071(2) 0.0648(13) Uani 1 1 d . . . . .
H30 H 0.081510 0.282585 0.601839 0.078 Uiso 1 1 calc R U . . .
C31 C 0.3349(7) 0.4755(3) 0.5504(3) 0.0850(19) Uani 1 1 d . . . . .
H31A H 0.367116 0.481130 0.516868 0.128 Uiso 1 1 calc R U . . .
H31B H 0.395338 0.489864 0.583274 0.128 Uiso 1 1 calc R U . . .
H31C H 0.268862 0.497250 0.556004 0.128 Uiso 1 1 calc R U . . .
C32 C 0.0064(7) 0.3019(3) 0.7109(3) 0.092(2) Uani 1 1 d . . . . .
H32A H -0.045009 0.304803 0.739971 0.138 Uiso 1 1 calc R U . . .
H32B H 0.087843 0.307055 0.728498 0.138 Uiso 1 1 calc R U . . .
H32C H -0.013472 0.263310 0.684082 0.138 Uiso 1 1 calc R U . . .
C33 C -0.1028(7) 0.3761(3) 0.6839(3) 0.0793(17) Uani 1 1 d . . . . .
C34 C -0.1945(8) 0.3801(3) 0.7212(3) 0.098(2) Uani 1 1 d . . . . .
C35 C -0.2337(7) 0.4282(3) 0.6967(3) 0.0834(18) Uani 1 1 d . . . . .
C36 C -0.1461(6) 0.4170(3) 0.6586(2) 0.0725(15) Uani 1 1 d . . . . .
C37 C -0.1349(7) 0.5019(2) 0.6220(3) 0.0835(19) Uani 1 1 d . . . . .
H37A H -0.170081 0.505910 0.585614 0.125 Uiso 1 1 calc R U . . .
H37B H -0.059533 0.527577 0.633794 0.125 Uiso 1 1 calc R U . . .
H37C H -0.186955 0.512941 0.650019 0.125 Uiso 1 1 calc R U . . .
C38 C -0.0866(5) 0.4087(2) 0.5661(2) 0.0635(13) Uani 1 1 d . . . . .
C39 C -0.1236(5) 0.3491(2) 0.5461(2) 0.0608(12) Uani 1 1 d . . . . .
H39 H -0.168514 0.329522 0.567654 0.073 Uiso 1 1 calc R U . . .
C40 C -0.0971(5) 0.3173(2) 0.4956(2) 0.0578(11) Uani 1 1 d . . . . .
H40 H -0.123648 0.276398 0.482747 0.069 Uiso 1 1 calc R U . . .
C41 C -0.0300(5) 0.3463(2) 0.4636(2) 0.0601(12) Uani 1 1 d . . . . .
C42 C 0.0071(5) 0.4061(2) 0.4840(2) 0.0630(13) Uani 1 1 d . . . . .
H42 H 0.052092 0.425995 0.462630 0.076 Uiso 1 1 calc R U . . .
C43 C -0.0195(5) 0.4372(2) 0.5343(2) 0.0646(13) Uani 1 1 d . . . . .
H43 H 0.007625 0.478052 0.547508 0.077 Uiso 1 1 calc R U . . .
C44 C -0.0158(5) 0.2603(2) 0.3874(2) 0.0622(12) Uani 1 1 d . . . . .
C45 C 0.0227(4) 0.2446(2) 0.3295(2) 0.0574(11) Uani 1 1 d . . . . .
C46 C 0.0087(5) 0.1852(2) 0.3017(2) 0.0585(11) Uani 1 1 d . . . . .
H46 H -0.022551 0.156299 0.318829 0.070 Uiso 1 1 calc R U . . .
C47 C 0.0410(5) 0.1697(2) 0.2496(2) 0.0572(11) Uani 1 1 d . . . . .
C48 C 0.0891(4) 0.2149(2) 0.2254(2) 0.0547(10) Uani 1 1 d . . . . .
C49 C 0.0994(4) 0.2742(2) 0.25715(19) 0.0516(10) Uani 1 1 d . . . . .
C50 C 0.1463(4) 0.3199(2) 0.2354(2) 0.0533(10) Uani 1 1 d . . . . .
C51 C 0.1817(4) 0.3054(2) 0.18158(19) 0.0511(10) Uani 1 1 d . . . . .
C52 C 0.1713(4) 0.2464(2) 0.1504(2) 0.0545(10) Uani 1 1 d . . . . .
C53 C 0.1235(5) 0.2012(2) 0.1727(2) 0.0565(11) Uani 1 1 d . . . . .
H53 H 0.115074 0.161542 0.151648 0.068 Uiso 1 1 calc R U . . .
C54 C 0.2070(5) 0.2344(2) 0.0962(2) 0.0588(11) Uani 1 1 d . . . . .
C55 C 0.2539(5) 0.2801(2) 0.0767(2) 0.0563(11) Uani 1 1 d . . . . .
H55 H 0.279243 0.273339 0.040864 0.068 Uiso 1 1 calc R U . . .
C56 C 0.2631(4) 0.3365(2) 0.11123(19) 0.0513(10) Uani 1 1 d . . . . .
C57 C 0.3197(5) 0.3870(2) 0.0906(2) 0.0575(11) Uani 1 1 d . . . . .
C58 C -0.0300(7) 0.0695(2) 0.2377(3) 0.0833(19) Uani 1 1 d . . . . .
H58A H -0.107467 0.078705 0.246884 0.100 Uiso 1 1 calc R U . . .
H58B H 0.017177 0.066408 0.272214 0.100 Uiso 1 1 calc R U . . .
C59 C -0.0440(8) 0.0128(3) 0.1929(3) 0.097(2) Uani 1 1 d . . . . .
H59 H 0.034585 0.002612 0.185294 0.116 Uiso 1 1 calc R U . . .
C60 C -0.1122(10) 0.0186(4) 0.1398(4) 0.119(3) Uani 1 1 d . . . . .
H60A H -0.112660 -0.016609 0.109475 0.178 Uiso 1 1 calc R U . . .
H60B H -0.075704 0.052943 0.129417 0.178 Uiso 1 1 calc R U . . .
H60C H -0.192611 0.023206 0.146040 0.178 Uiso 1 1 calc R U . . .
C61 C -0.1096(9) -0.0344(3) 0.2163(4) 0.109(3) Uani 1 1 d . . . . .
H61A H -0.129895 -0.071136 0.186656 0.164 Uiso 1 1 calc R U . . .
H61B H -0.181062 -0.021320 0.228991 0.164 Uiso 1 1 calc R U . . .
H61C H -0.059319 -0.040745 0.247925 0.164 Uiso 1 1 calc R U . . .
C62 C 0.1563(5) 0.3826(2) 0.2674(2) 0.0642(13) Uani 1 1 d . . . . .
H62A H 0.229864 0.404241 0.262619 0.096 Uiso 1 1 calc R U . . .
H62B H 0.155123 0.384997 0.307382 0.096 Uiso 1 1 calc R U . . .
H62C H 0.090610 0.399708 0.253234 0.096 Uiso 1 1 calc R U . . .
C63 C 0.1797(6) 0.1615(2) 0.0070(2) 0.0719(16) Uani 1 1 d . . . . .
H63A H 0.241148 0.186231 -0.005103 0.086 Uiso 1 1 calc R U . . .
H63B H 0.190668 0.120165 -0.006926 0.086 Uiso 1 1 calc R U . . .
C64 C 0.0646(7) 0.1696(3) -0.0178(3) 0.0861(19) Uani 1 1 d . . . . .
H64 H 0.056098 0.211911 -0.005113 0.103 Uiso 1 1 calc R U . . .
C65 C 0.0580(11) 0.1526(4) -0.0822(3) 0.125(3) Uani 1 1 d . . . . .
H65A H 0.114031 0.180136 -0.093405 0.187 Uiso 1 1 calc R U . . .
H65B H -0.021074 0.153877 -0.099425 0.187 Uiso 1 1 calc R U . . .
H65C H 0.076997 0.112884 -0.094717 0.187 Uiso 1 1 calc R U . . .
C66 C -0.0355(8) 0.1330(5) 0.0001(4) 0.118(3) Uani 1 1 d . . . . .
H66A H -0.109770 0.134783 -0.021668 0.178 Uiso 1 1 calc R U . . .
H66B H -0.038692 0.148793 0.040221 0.178 Uiso 1 1 calc R U . . .
H66C H -0.021582 0.092267 -0.006791 0.178 Uiso 1 1 calc R U . . .
C67 C 0.3603(5) 0.4954(2) 0.1168(2) 0.0647(13) Uani 1 1 d . . . . .
C68 C 0.4078(6) 0.5032(2) 0.0692(2) 0.0728(16) Uani 1 1 d . . . . .
H68 H 0.405323 0.470766 0.037735 0.087 Uiso 1 1 calc R U . . .
C69 C 0.4582(6) 0.5582(2) 0.0682(2) 0.0723(16) Uani 1 1 d . . . . .
H69 H 0.492196 0.563361 0.036230 0.087 Uiso 1 1 calc R U . . .
C70 C 0.4597(5) 0.6067(2) 0.1138(2) 0.0635(13) Uani 1 1 d . . . . .
C71 C 0.4054(5) 0.5991(2) 0.1590(2) 0.0658(14) Uani 1 1 d . . . . .
H71 H 0.401576 0.631841 0.189126 0.079 Uiso 1 1 calc R U . . .
C72 C 0.3567(5) 0.5437(2) 0.1602(2) 0.0617(12) Uani 1 1 d . . . . .
H72 H 0.320012 0.538788 0.191523 0.074 Uiso 1 1 calc R U . . .
C73 C 0.4609(7) 0.7139(3) 0.1351(4) 0.104(3) Uani 1 1 d . U . . .
H73A H 0.514353 0.749545 0.137006 0.155 Uiso 1 1 calc R U . . .
H73B H 0.442658 0.713939 0.172775 0.155 Uiso 1 1 calc R U . . .
H73C H 0.388702 0.712520 0.110190 0.155 Uiso 1 1 calc R U . . .
C74 C 0.6168(5) 0.6698(2) 0.0921(2) 0.0625(12) Uani 1 1 d . . . . .
C75 C 0.6683(5) 0.7155(2) 0.0676(2) 0.0636(13) Uani 1 1 d . . . . .
C76 C 0.7695(5) 0.6827(3) 0.0581(2) 0.0706(14) Uani 1 1 d . . . . .
C77 C 0.7122(5) 0.6394(2) 0.0847(2) 0.0648(13) Uani 1 1 d . . . . .
C78 C 0.8308(8) 0.5622(4) 0.0662(3) 0.101(2) Uani 1 1 d . . . . .
H78A H 0.800741 0.520321 0.052219 0.151 Uiso 1 1 calc R U . . .
H78B H 0.904696 0.567546 0.091176 0.151 Uiso 1 1 calc R U . . .
H78C H 0.843994 0.578661 0.034389 0.151 Uiso 1 1 calc R U . . .
C79 C 0.7096(6) 0.5735(3) 0.1442(2) 0.0725(15) Uani 1 1 d . . . . .
C80 C 0.6986(5) 0.6157(2) 0.1916(2) 0.0636(12) Uani 1 1 d . . . . .
H80 H 0.722840 0.655692 0.193338 0.076 Uiso 1 1 calc R U . . .
C81 C 0.6527(5) 0.6014(2) 0.2375(2) 0.0640(12) Uani 1 1 d . . . . .
C82 C 0.6242(5) 0.5409(2) 0.2339(2) 0.0628(12) Uani 1 1 d . . . . .
C83 C 0.6429(6) 0.4992(2) 0.1872(3) 0.0729(15) Uani 1 1 d . . . . .
H83 H 0.626489 0.458879 0.186001 0.088 Uiso 1 1 calc R U . . .
C84 C 0.6846(6) 0.5153(3) 0.1428(3) 0.0776(16) Uani 1 1 d . . . . .
H84 H 0.696292 0.486131 0.110986 0.093 Uiso 1 1 calc R U . . .
C85 C 0.6378(5) 0.6515(2) 0.2835(2) 0.0635(12) Uani 1 1 d . . . . .
C86 C 0.5268(6) 0.4673(2) 0.2714(3) 0.0755(16) Uani 1 1 d . . . . .
H86A H 0.486274 0.464534 0.303479 0.113 Uiso 1 1 calc R U . . .
H86B H 0.591475 0.444375 0.270595 0.113 Uiso 1 1 calc R U . . .
H86C H 0.472002 0.451908 0.236490 0.113 Uiso 1 1 calc R U . . .
C87 C 0.5496(5) 0.6754(2) 0.3724(2) 0.0607(12) Uani 1 1 d . . . . .
C88 C 0.5838(5) 0.7367(2) 0.3876(2) 0.0670(13) Uani 1 1 d . . . . .
H88 H 0.624855 0.755150 0.363940 0.080 Uiso 1 1 calc R U . . .
C89 C 0.5572(5) 0.7686(2) 0.4362(2) 0.0633(12) Uani 1 1 d . . . . .
C90 C 0.4934(5) 0.7396(2) 0.4709(2) 0.0617(12) Uani 1 1 d . . . . .
C91 C 0.4654(5) 0.6778(2) 0.4527(2) 0.0623(12) Uani 1 1 d . . . . .
C92 C 0.4109(5) 0.6461(2) 0.4873(2) 0.0655(13) Uani 1 1 d . . . . .
C93 C 0.3812(5) 0.6780(3) 0.5384(2) 0.0654(13) Uani 1 1 d . . . . .
C94 C 0.4066(5) 0.7396(3) 0.5554(2) 0.0627(12) Uani 1 1 d . . . . .
C95 C 0.4629(5) 0.7708(2) 0.5220(2) 0.0627(12) Uani 1 1 d . . . . .
H95 H 0.480116 0.812254 0.533722 0.075 Uiso 1 1 calc R U . . .
C96 C 0.3720(5) 0.7683(3) 0.6080(2) 0.0648(13) Uani 1 1 d . . . . .
C97 C 0.3158(5) 0.7347(3) 0.6377(2) 0.0686(14) Uani 1 1 d . . . . .
H97 H 0.290212 0.752535 0.672002 0.082 Uiso 1 1 calc R U . . .
C98 C 0.2964(5) 0.6733(3) 0.6167(2) 0.0701(14) Uani 1 1 d . . . . .
C99 C 0.2393(6) 0.6365(3) 0.6505(3) 0.0754(15) Uani 1 1 d . . . . .
C100 C 0.3877(7) 0.5808(3) 0.4703(3) 0.0796(17) Uani 1 1 d . . . . .
H10A H 0.311044 0.567434 0.479322 0.119 Uiso 1 1 calc R U . . .
H10B H 0.448213 0.565368 0.490534 0.119 Uiso 1 1 calc R U . . .
H10C H 0.388541 0.566860 0.429728 0.119 Uiso 1 1 calc R U . . .
C101 C 0.6588(7) 0.8573(3) 0.4262(3) 0.0821(17) Uani 1 1 d . . . . .
H10D H 0.621505 0.849979 0.386798 0.099 Uiso 1 1 calc R U . . .
H10E H 0.734960 0.842704 0.425931 0.099 Uiso 1 1 calc R U . . .
C102 C 0.6769(9) 0.9210(3) 0.4539(4) 0.102(2) Uani 1 1 d . U . . .
H102 H 0.706823 0.927761 0.494647 0.123 Uiso 1 1 calc R U . . .
C103 C 0.5569(11) 0.9418(4) 0.4477(5) 0.138(4) Uani 1 1 d . U . . .
H10F H 0.521544 0.929167 0.408142 0.206 Uiso 1 1 calc R U . . .
H10G H 0.566901 0.984605 0.460506 0.206 Uiso 1 1 calc R U . . .
H10V H 0.505957 0.924819 0.470425 0.206 Uiso 1 1 calc R U . . .
C104 C 0.7653(11) 0.9536(3) 0.4263(5) 0.136(4) Uani 1 1 d . . . . .
H10H H 0.739538 0.944188 0.385733 0.204 Uiso 1 1 calc R U . . .
H10I H 0.842027 0.941554 0.433171 0.204 Uiso 1 1 calc R U . . .
H10J H 0.770971 0.995882 0.442334 0.204 Uiso 1 1 calc R U . . .
C105 C 0.3717(6) 0.8570(3) 0.6766(3) 0.0788(16) Uani 1 1 d . . . . .
H10K H 0.402085 0.838498 0.705849 0.095 Uiso 1 1 calc R U . . .
H10L H 0.285948 0.854182 0.675458 0.095 Uiso 1 1 calc R U . . .
C106 C 0.4250(8) 0.9193(3) 0.6909(3) 0.095(2) Uani 1 1 d . . . . .
H106 H 0.509800 0.920484 0.687178 0.114 Uiso 1 1 calc R U . . .
C107 C 0.3743(11) 0.9503(4) 0.6526(4) 0.126(3) Uani 1 1 d . . . . .
H10M H 0.422020 0.988542 0.658357 0.189 Uiso 1 1 calc R U . . .
H10N H 0.294779 0.955757 0.659898 0.189 Uiso 1 1 calc R U . . .
H10O H 0.371885 0.927395 0.613754 0.189 Uiso 1 1 calc R U . . .
C108 C 0.4160(9) 0.9493(4) 0.7520(4) 0.116(3) Uani 1 1 d . . . . .
H10P H 0.463916 0.988006 0.762959 0.174 Uiso 1 1 calc R U . . .
H10Q H 0.443864 0.925463 0.776427 0.174 Uiso 1 1 calc R U . . .
H10R H 0.334358 0.953559 0.755846 0.174 Uiso 1 1 calc R U . . .
C109 C 0.1712(7) 0.6364(4) 0.7365(3) 0.094(2) Uani 1 1 d . . . . .
H10S H 0.136144 0.662907 0.764712 0.141 Uiso 1 1 calc R U . . .
H10T H 0.233330 0.620630 0.755362 0.141 Uiso 1 1 calc R U . . .
H10U H 0.111162 0.604199 0.714672 0.141 Uiso 1 1 calc R U . . .
N1 N 0.4777(4) 0.29921(18) 0.22813(18) 0.0588(9) Uani 1 1 d . . . . .
N2 N 0.3290(4) 0.29653(18) 0.40003(17) 0.0580(9) Uani 1 1 d . . . . .
N3 N 0.2601(4) 0.30254(18) 0.48258(19) 0.0613(10) Uani 1 1 d . . . . .
H3 H 0.289688 0.339688 0.489047 0.074 Uiso 1 1 calc R U . . .
N4 N -0.0087(5) 0.3479(2) 0.6812(2) 0.0762(13) Uani 1 1 d . . . . .
N5 N -0.1171(5) 0.44132(19) 0.6167(2) 0.0716(13) Uani 1 1 d . . . . .
N6 N -0.0029(4) 0.31777(18) 0.41136(17) 0.0579(9) Uani 1 1 d . . . . .
H6 H 0.026452 0.340638 0.391636 0.069 Uiso 1 1 calc R U . . .
N7 N 0.0644(4) 0.28866(18) 0.30974(17) 0.0559(9) Uani 1 1 d . . . . .
N8 N 0.2285(4) 0.35089(17) 0.16054(16) 0.0530(9) Uani 1 1 d . . . . .
N9 N 0.3169(4) 0.43980(18) 0.12340(18) 0.0627(11) Uani 1 1 d . . . . .
H9 H 0.283251 0.440295 0.153602 0.075 Uiso 1 1 calc R U . . .
N10 N 0.5159(5) 0.66278(18) 0.1132(2) 0.0700(13) Uani 1 1 d . . . . .
N11 N 0.7467(5) 0.5918(2) 0.0969(2) 0.0734(13) Uani 1 1 d . . . . .
N12 N 0.5729(4) 0.63911(18) 0.32313(18) 0.0654(11) Uani 1 1 d . . . . .
H12 H 0.540857 0.602273 0.316290 0.078 Uiso 1 1 calc R U . . .
N13 N 0.4922(4) 0.64642(18) 0.40339(18) 0.0634(11) Uani 1 1 d . . . . .
N14 N 0.3264(4) 0.6445(2) 0.5696(2) 0.0694(12) Uani 1 1 d . . . . .
O1 O 0.5445(4) 0.27775(17) 0.09035(16) 0.0708(10) Uani 1 1 d . . . . .
O2 O 0.5923(5) 0.35788(18) 0.16166(18) 0.0864(13) Uani 1 1 d . . . . .
O3 O 0.3752(4) 0.11865(16) 0.16971(17) 0.0762(11) Uani 1 1 d . . . . .
O4 O 0.2510(4) 0.11462(16) 0.34860(16) 0.0705(10) Uani 1 1 d . . . . .
O5 O 0.1612(4) 0.23852(16) 0.52205(16) 0.0695(9) Uani 1 1 d . . . . .
O6 O 0.2960(4) 0.41485(16) 0.54326(17) 0.0700(10) Uani 1 1 d . . . . .
O7 O -0.2268(6) 0.3527(3) 0.7540(3) 0.124(2) Uani 1 1 d . U . . .
O8 O -0.3009(5) 0.4632(2) 0.7069(2) 0.0938(14) Uani 1 1 d . . . . .
O9 O -0.0543(4) 0.22136(17) 0.40792(16) 0.0711(10) Uani 1 1 d . . . . .
O10 O 0.0276(4) 0.11501(15) 0.21656(16) 0.0688(10) Uani 1 1 d . . . . .
O11 O 0.1923(4) 0.17719(14) 0.06885(15) 0.0684(10) Uani 1 1 d . . . . .
O12 O 0.3629(4) 0.37739(15) 0.04649(16) 0.0700(10) Uani 1 1 d . . . . .
O13 O 0.6414(4) 0.76095(18) 0.05944(19) 0.0778(11) Uani 1 1 d . . . . .
O14 O 0.8584(4) 0.6886(2) 0.0378(2) 0.0870(13) Uani 1 1 d . . . . .
O15 O 0.5713(4) 0.52681(15) 0.27648(16) 0.0710(10) Uani 1 1 d . . . . .
O16 O 0.6785(5) 0.70149(17) 0.28446(17) 0.0826(13) Uani 1 1 d . . . . .
O17 O 0.5853(4) 0.82701(16) 0.45644(17) 0.0741(10) Uani 1 1 d . . . . .
O18 O 0.3985(4) 0.82719(18) 0.62348(16) 0.0737(10) Uani 1 1 d . . . . .
O19 O 0.2201(4) 0.6685(2) 0.69906(18) 0.0851(12) Uani 1 1 d . . . . .
O20 O 0.2118(6) 0.5845(2) 0.6353(2) 0.1096(18) Uani 1 1 d . U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O1 1.448(6) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 O2 1.192(6) . ?
C2 O1 1.345(6) . ?
C2 C3 1.508(7) . ?
C3 N1 1.301(6) . ?
C3 C4 1.398(8) . ?
C4 C5 1.394(7) . ?
C4 H4 0.9500 . ?
C5 O3 1.343(6) . ?
C5 C6 1.422(7) . ?
C6 C11 1.405(7) . ?
C6 C7 1.423(7) . ?
C7 N1 1.395(6) . ?
C7 C8 1.412(7) . ?
C8 C9 1.427(7) . ?
C8 C15 1.486(8) . ?
C9 N2 1.367(6) . ?
C9 C10 1.423(7) . ?
C10 C11 1.383(7) . ?
C10 C12 1.445(7) . ?
C11 H11 0.9500 . ?
C12 O4 1.353(6) . ?
C12 C13 1.354(8) . ?
C13 C14 1.415(7) . ?
C13 H13 0.9500 . ?
C14 N2 1.323(6) . ?
C14 N3 1.394(7) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 O3 1.449(7) . ?
C16 C17 1.499(9) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C19 1.501(12) . ?
C17 C18 1.528(9) . ?
C17 H17 1.0000 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 O4 1.446(7) . ?
C20 C21 1.523(10) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.396(16) . ?
C21 C23 1.548(11) . ?
C21 H21 1.0000 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 O5 1.215(6) . ?
C24 N3 1.375(7) . ?
C24 C25 1.503(7) . ?
C25 C30 1.388(7) . ?
C25 C26 1.419(8) . ?
C26 O6 1.364(6) . ?
C26 C27 1.389(8) . ?
C27 C28 1.392(8) . ?
C27 H27 0.9500 . ?
C28 C29 1.382(8) . ?
C28 H28 0.9500 . ?
C29 C30 1.376(8) . ?
C29 N4 1.435(7) . ?
C30 H30 0.9500 . ?
C31 O6 1.424(7) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 N4 1.478(8) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 N4 1.351(9) . ?
C33 C36 1.392(9) . ?
C33 C34 1.483(9) . ?
C34 O7 1.222(8) . ?
C34 C35 1.515(10) . ?
C35 O8 1.210(8) . ?
C35 C36 1.468(8) . ?
C36 N5 1.360(7) . ?
C37 N5 1.458(7) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 C39 1.383(8) . ?
C38 C43 1.400(7) . ?
C38 N5 1.413(7) . ?
C39 C40 1.383(7) . ?
C39 H39 0.9500 . ?
C40 C41 1.411(7) . ?
C40 H40 0.9500 . ?
C41 C42 1.390(8) . ?
C41 N6 1.395(6) . ?
C42 C43 1.375(7) . ?
C42 H42 0.9500 . ?
C43 H43 0.9500 . ?
C44 O9 1.224(6) . ?
C44 N6 1.338(7) . ?
C44 C45 1.522(7) . ?
C45 N7 1.327(6) . ?
C45 C46 1.395(8) . ?
C46 C47 1.363(7) . ?
C46 H46 0.9500 . ?
C47 O10 1.340(6) . ?
C47 C48 1.442(7) . ?
C48 C53 1.381(7) . ?
C48 C49 1.424(7) . ?
C49 N7 1.383(6) . ?
C49 C50 1.407(6) . ?
C50 C51 1.414(6) . ?
C50 C62 1.495(7) . ?
C51 N8 1.393(6) . ?
C51 C52 1.413(7) . ?
C52 C53 1.411(6) . ?
C52 C54 1.421(7) . ?
C53 H53 0.9500 . ?
C54 O11 1.348(6) . ?
C54 C55 1.373(7) . ?
C55 C56 1.392(7) . ?
C55 H55 0.9500 . ?
C56 N8 1.307(6) . ?
C56 C57 1.525(6) . ?
C57 O12 1.234(6) . ?
C57 N9 1.328(6) . ?
C58 O10 1.441(6) . ?
C58 C59 1.504(9) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C59 C60 1.505(13) . ?
C59 C61 1.548(9) . ?
C59 H59 1.0000 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 C64 1.467(10) . ?
C63 O11 1.474(6) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C64 C65 1.539(10) . ?
C64 C66 1.541(11) . ?
C64 H64 1.0000 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 C72 1.380(7) . ?
C67 C68 1.398(7) . ?
C67 N9 1.414(6) . ?
C68 C69 1.378(8) . ?
C68 H68 0.9500 . ?
C69 C70 1.405(7) . ?
C69 H69 0.9500 . ?
C70 C71 1.382(7) . ?
C70 N10 1.420(6) . ?
C71 C72 1.382(7) . ?
C71 H71 0.9500 . ?
C72 H72 0.9500 . ?
C73 N10 1.458(8) . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C74 N10 1.345(7) . ?
C74 C77 1.401(8) . ?
C74 C75 1.470(7) . ?
C75 O13 1.218(7) . ?
C75 C76 1.497(9) . ?
C76 O14 1.206(7) . ?
C76 C77 1.486(7) . ?
C77 N11 1.336(7) . ?
C78 N11 1.450(8) . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C79 C84 1.375(8) . ?
C79 C80 1.376(8) . ?
C79 N11 1.438(7) . ?
C80 C81 1.405(7) . ?
C80 H80 0.9500 . ?
C81 C82 1.418(7) . ?
C81 C85 1.479(8) . ?
C82 O15 1.368(6) . ?
C82 C83 1.385(8) . ?
C83 C84 1.366(8) . ?
C83 H83 0.9500 . ?
C84 H84 0.9500 . ?
C85 O16 1.221(6) . ?
C85 N12 1.369(7) . ?
C86 O15 1.421(6) . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
C87 N13 1.331(6) . ?
C87 N12 1.388(7) . ?
C87 C88 1.413(7) . ?
C88 C89 1.349(8) . ?
C88 H88 0.9500 . ?
C89 O17 1.345(7) . ?
C89 C90 1.440(7) . ?
C90 C95 1.409(7) . ?
C90 C91 1.418(8) . ?
C91 N13 1.357(7) . ?
C91 C92 1.423(7) . ?
C92 C93 1.412(8) . ?
C92 C100 1.492(8) . ?
C93 N14 1.390(7) . ?
C93 C94 1.408(8) . ?
C94 C95 1.403(8) . ?
C94 C96 1.441(7) . ?
C95 H95 0.9500 . ?
C96 O18 1.349(7) . ?
C96 C97 1.370(8) . ?
C97 C98 1.409(9) . ?
C97 H97 0.9500 . ?
C98 N14 1.308(7) . ?
C98 C99 1.500(8) . ?
C99 O20 1.196(8) . ?
C99 O19 1.317(7) . ?
C100 H10A 0.9800 . ?
C100 H10B 0.9800 . ?
C100 H10C 0.9800 . ?
C101 O17 1.439(7) . ?
C101 C102 1.486(10) . ?
C101 H10D 0.9900 . ?
C101 H10E 0.9900 . ?
C102 C104 1.533(12) . ?
C102 C103 1.541(15) . ?
C102 H102 1.0000 . ?
C103 H10F 0.9800 . ?
C103 H10G 0.9800 . ?
C103 H10V 0.9800 . ?
C104 H10H 0.9800 . ?
C104 H10I 0.9800 . ?
C104 H10J 0.9800 . ?
C105 O18 1.423(7) . ?
C105 C106 1.479(10) . ?
C105 H10K 0.9900 . ?
C105 H10L 0.9900 . ?
C106 C107 1.455(12) . ?
C106 C108 1.531(10) . ?
C106 H106 1.0000 . ?
C107 H10M 0.9800 . ?
C107 H10N 0.9800 . ?
C107 H10O 0.9800 . ?
C108 H10P 0.9800 . ?
C108 H10Q 0.9800 . ?
C108 H10R 0.9800 . ?
C109 O19 1.459(8) . ?
C109 H10S 0.9800 . ?
C109 H10T 0.9800 . ?
C109 H10U 0.9800 . ?
N3 H3 0.8800 . ?
N6 H6 0.8800 . ?
N9 H9 0.8800 . ?
N12 H12 0.8800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 C1 H1A 109.5 . . ?
O1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
O1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O2 C2 O1 123.0(5) . . ?
O2 C2 C3 125.5(5) . . ?
O1 C2 C3 111.6(4) . . ?
N1 C3 C4 126.6(5) . . ?
N1 C3 C2 114.7(4) . . ?
C4 C3 C2 118.7(4) . . ?
C5 C4 C3 117.8(5) . . ?
C5 C4 H4 121.1 . . ?
C3 C4 H4 121.1 . . ?
O3 C5 C4 125.3(5) . . ?
O3 C5 C6 115.8(5) . . ?
C4 C5 C6 118.9(5) . . ?
C11 C6 C5 122.3(5) . . ?
C11 C6 C7 119.6(5) . . ?
C5 C6 C7 118.1(4) . . ?
N1 C7 C8 117.3(4) . . ?
N1 C7 C6 121.9(4) . . ?
C8 C7 C6 120.9(4) . . ?
C7 C8 C9 118.5(5) . . ?
C7 C8 C15 120.8(4) . . ?
C9 C8 C15 120.7(5) . . ?
N2 C9 C10 123.1(4) . . ?
N2 C9 C8 117.2(4) . . ?
C10 C9 C8 119.7(4) . . ?
C11 C10 C9 120.9(4) . . ?
C11 C10 C12 122.6(5) . . ?
C9 C10 C12 116.4(5) . . ?
C10 C11 C6 120.3(5) . . ?
C10 C11 H11 119.8 . . ?
C6 C11 H11 119.8 . . ?
O4 C12 C13 125.8(4) . . ?
O4 C12 C10 114.0(5) . . ?
C13 C12 C10 120.2(5) . . ?
C12 C13 C14 118.0(5) . . ?
C12 C13 H13 121.0 . . ?
C14 C13 H13 121.0 . . ?
N2 C14 N3 112.3(4) . . ?
N2 C14 C13 125.3(5) . . ?
N3 C14 C13 122.4(4) . . ?
C8 C15 H15A 109.5 . . ?
C8 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C8 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O3 C16 C17 108.0(5) . . ?
O3 C16 H16A 110.1 . . ?
C17 C16 H16A 110.1 . . ?
O3 C16 H16B 110.1 . . ?
C17 C16 H16B 110.1 . . ?
H16A C16 H16B 108.4 . . ?
C16 C17 C19 110.0(6) . . ?
C16 C17 C18 108.6(5) . . ?
C19 C17 C18 109.9(8) . . ?
C16 C17 H17 109.4 . . ?
C19 C17 H17 109.4 . . ?
C18 C17 H17 109.4 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O4 C20 C21 107.2(5) . . ?
O4 C20 H20A 110.3 . . ?
C21 C20 H20A 110.3 . . ?
O4 C20 H20B 110.3 . . ?
C21 C20 H20B 110.3 . . ?
H20A C20 H20B 108.5 . . ?
C22 C21 C20 111.1(9) . . ?
C22 C21 C23 109.6(10) . . ?
C20 C21 C23 108.1(7) . . ?
C22 C21 H21 109.3 . . ?
C20 C21 H21 109.3 . . ?
C23 C21 H21 109.3 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
O5 C24 N3 122.6(5) . . ?
O5 C24 C25 120.8(5) . . ?
N3 C24 C25 116.6(4) . . ?
C30 C25 C26 118.1(5) . . ?
C30 C25 C24 113.8(5) . . ?
C26 C25 C24 128.0(5) . . ?
O6 C26 C27 122.0(5) . . ?
O6 C26 C25 117.9(5) . . ?
C27 C26 C25 120.1(5) . . ?
C26 C27 C28 120.3(5) . . ?
C26 C27 H27 119.8 . . ?
C28 C27 H27 119.8 . . ?
C29 C28 C27 119.2(5) . . ?
C29 C28 H28 120.4 . . ?
C27 C28 H28 120.4 . . ?
C30 C29 C28 121.0(5) . . ?
C30 C29 N4 119.8(5) . . ?
C28 C29 N4 119.1(5) . . ?
C29 C30 C25 121.0(5) . . ?
C29 C30 H30 119.5 . . ?
C25 C30 H30 119.5 . . ?
O6 C31 H31A 109.5 . . ?
O6 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
O6 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
N4 C32 H32A 109.5 . . ?
N4 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
N4 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N4 C33 C36 135.7(5) . . ?
N4 C33 C34 132.7(6) . . ?
C36 C33 C34 91.3(5) . . ?
O7 C34 C33 134.6(7) . . ?
O7 C34 C35 137.3(7) . . ?
C33 C34 C35 87.9(5) . . ?
O8 C35 C36 136.4(6) . . ?
O8 C35 C34 136.2(6) . . ?
C36 C35 C34 87.2(5) . . ?
N5 C36 C33 135.1(6) . . ?
N5 C36 C35 131.5(6) . . ?
C33 C36 C35 93.3(5) . . ?
N5 C37 H37A 109.5 . . ?
N5 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
N5 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C39 C38 C43 118.7(5) . . ?
C39 C38 N5 121.7(4) . . ?
C43 C38 N5 119.6(5) . . ?
C38 C39 C40 122.0(4) . . ?
C38 C39 H39 119.0 . . ?
C40 C39 H39 119.0 . . ?
C39 C40 C41 119.2(5) . . ?
C39 C40 H40 120.4 . . ?
C41 C40 H40 120.4 . . ?
C42 C41 N6 118.6(4) . . ?
C42 C41 C40 118.5(5) . . ?
N6 C41 C40 122.8(5) . . ?
C43 C42 C41 121.7(4) . . ?
C43 C42 H42 119.2 . . ?
C41 C42 H42 119.2 . . ?
C42 C43 C38 119.9(5) . . ?
C42 C43 H43 120.0 . . ?
C38 C43 H43 120.0 . . ?
O9 C44 N6 125.9(5) . . ?
O9 C44 C45 119.8(5) . . ?
N6 C44 C45 114.3(4) . . ?
N7 C45 C46 126.1(5) . . ?
N7 C45 C44 117.0(5) . . ?
C46 C45 C44 117.0(4) . . ?
C47 C46 C45 118.5(4) . . ?
C47 C46 H46 120.8 . . ?
C45 C46 H46 120.8 . . ?
O10 C47 C46 125.5(4) . . ?
O10 C47 C48 115.5(4) . . ?
C46 C47 C48 119.0(5) . . ?
C53 C48 C49 120.9(4) . . ?
C53 C48 C47 121.0(4) . . ?
C49 C48 C47 118.1(4) . . ?
N7 C49 C50 118.2(4) . . ?
N7 C49 C48 121.5(4) . . ?
C50 C49 C48 120.2(4) . . ?
C49 C50 C51 118.4(4) . . ?
C49 C50 C62 121.4(4) . . ?
C51 C50 C62 120.2(4) . . ?
N8 C51 C52 121.0(4) . . ?
N8 C51 C50 118.0(4) . . ?
C52 C51 C50 121.0(4) . . ?
C53 C52 C51 119.8(4) . . ?
C53 C52 C54 121.6(5) . . ?
C51 C52 C54 118.6(4) . . ?
C48 C53 C52 119.7(4) . . ?
C48 C53 H53 120.2 . . ?
C52 C53 H53 120.2 . . ?
O11 C54 C55 126.0(4) . . ?
O11 C54 C52 114.8(4) . . ?
C55 C54 C52 119.2(4) . . ?
C54 C55 C56 117.9(4) . . ?
C54 C55 H55 121.1 . . ?
C56 C55 H55 121.1 . . ?
N8 C56 C55 126.2(4) . . ?
N8 C56 C57 116.0(4) . . ?
C55 C56 C57 117.8(4) . . ?
O12 C57 N9 124.9(4) . . ?
O12 C57 C56 120.7(4) . . ?
N9 C57 C56 114.5(4) . . ?
O10 C58 C59 108.0(4) . . ?
O10 C58 H58A 110.1 . . ?
C59 C58 H58A 110.1 . . ?
O10 C58 H58B 110.1 . . ?
C59 C58 H58B 110.1 . . ?
H58A C58 H58B 108.4 . . ?
C58 C59 C60 109.8(7) . . ?
C58 C59 C61 106.5(5) . . ?
C60 C59 C61 111.2(8) . . ?
C58 C59 H59 109.8 . . ?
C60 C59 H59 109.8 . . ?
C61 C59 H59 109.8 . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C59 C61 H61A 109.5 . . ?
C59 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C59 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C50 C62 H62A 109.5 . . ?
C50 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C50 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C64 C63 O11 111.6(5) . . ?
C64 C63 H63A 109.3 . . ?
O11 C63 H63A 109.3 . . ?
C64 C63 H63B 109.3 . . ?
O11 C63 H63B 109.3 . . ?
H63A C63 H63B 108.0 . . ?
C63 C64 C65 108.6(7) . . ?
C63 C64 C66 112.0(6) . . ?
C65 C64 C66 110.3(6) . . ?
C63 C64 H64 108.6 . . ?
C65 C64 H64 108.6 . . ?
C66 C64 H64 108.6 . . ?
C64 C65 H65A 109.5 . . ?
C64 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C64 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C64 C66 H66A 109.5 . . ?
C64 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C64 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C72 C67 C68 119.2(5) . . ?
C72 C67 N9 117.5(4) . . ?
C68 C67 N9 123.3(5) . . ?
C69 C68 C67 119.7(5) . . ?
C69 C68 H68 120.2 . . ?
C67 C68 H68 120.2 . . ?
C68 C69 C70 120.7(5) . . ?
C68 C69 H69 119.7 . . ?
C70 C69 H69 119.7 . . ?
C71 C70 C69 119.0(5) . . ?
C71 C70 N10 120.9(5) . . ?
C69 C70 N10 120.1(4) . . ?
C72 C71 C70 120.0(5) . . ?
C72 C71 H71 120.0 . . ?
C70 C71 H71 120.0 . . ?
C67 C72 C71 121.2(4) . . ?
C67 C72 H72 119.4 . . ?
C71 C72 H72 119.4 . . ?
N10 C73 H73A 109.5 . . ?
N10 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
N10 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
N10 C74 C77 136.2(5) . . ?
N10 C74 C75 131.8(5) . . ?
C77 C74 C75 92.0(4) . . ?
O13 C75 C74 135.7(5) . . ?
O13 C75 C76 135.7(5) . . ?
C74 C75 C76 88.6(4) . . ?
O14 C76 C77 135.9(6) . . ?
O14 C76 C75 136.4(5) . . ?
C77 C76 C75 87.7(4) . . ?
N11 C77 C74 137.0(5) . . ?
N11 C77 C76 131.3(5) . . ?
C74 C77 C76 91.7(4) . . ?
N11 C78 H78A 109.5 . . ?
N11 C78 H78B 109.5 . . ?
H78A C78 H78B 109.5 . . ?
N11 C78 H78C 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C84 C79 C80 119.9(5) . . ?
C84 C79 N11 121.5(5) . . ?
C80 C79 N11 118.6(5) . . ?
C79 C80 C81 121.9(5) . . ?
C79 C80 H80 119.0 . . ?
C81 C80 H80 119.0 . . ?
C80 C81 C82 116.5(5) . . ?
C80 C81 C85 115.7(5) . . ?
C82 C81 C85 127.8(5) . . ?
O15 C82 C83 122.9(5) . . ?
O15 C82 C81 116.6(5) . . ?
C83 C82 C81 120.3(5) . . ?
C84 C83 C82 121.0(5) . . ?
C84 C83 H83 119.5 . . ?
C82 C83 H83 119.5 . . ?
C83 C84 C79 120.1(6) . . ?
C83 C84 H84 120.0 . . ?
C79 C84 H84 120.0 . . ?
O16 C85 N12 122.3(5) . . ?
O16 C85 C81 121.0(5) . . ?
N12 C85 C81 116.6(4) . . ?
O15 C86 H86A 109.5 . . ?
O15 C86 H86B 109.5 . . ?
H86A C86 H86B 109.5 . . ?
O15 C86 H86C 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
N13 C87 N12 113.1(4) . . ?
N13 C87 C88 124.0(5) . . ?
N12 C87 C88 122.9(4) . . ?
C89 C88 C87 119.0(5) . . ?
C89 C88 H88 120.5 . . ?
C87 C88 H88 120.5 . . ?
O17 C89 C88 125.6(5) . . ?
O17 C89 C90 115.1(5) . . ?
C88 C89 C90 119.3(5) . . ?
C95 C90 C91 120.7(5) . . ?
C95 C90 C89 121.8(5) . . ?
C91 C90 C89 117.4(5) . . ?
N13 C91 C90 122.3(4) . . ?
N13 C91 C92 117.5(5) . . ?
C90 C91 C92 120.2(5) . . ?
C93 C92 C91 118.3(5) . . ?
C93 C92 C100 121.0(5) . . ?
C91 C92 C100 120.7(5) . . ?
N14 C93 C94 123.7(5) . . ?
N14 C93 C92 115.3(5) . . ?
C94 C93 C92 121.0(5) . . ?
C95 C94 C93 120.7(5) . . ?
C95 C94 C96 122.2(5) . . ?
C93 C94 C96 117.0(5) . . ?
C94 C95 C90 119.0(5) . . ?
C94 C95 H95 120.5 . . ?
C90 C95 H95 120.5 . . ?
O18 C96 C97 125.8(5) . . ?
O18 C96 C94 115.7(5) . . ?
C97 C96 C94 118.6(5) . . ?
C96 C97 C98 119.3(5) . . ?
C96 C97 H97 120.4 . . ?
C98 C97 H97 120.4 . . ?
N14 C98 C97 125.2(5) . . ?
N14 C98 C99 115.6(6) . . ?
C97 C98 C99 119.1(5) . . ?
O20 C99 O19 123.3(6) . . ?
O20 C99 C98 124.9(6) . . ?
O19 C99 C98 111.7(6) . . ?
C92 C100 H10A 109.5 . . ?
C92 C100 H10B 109.5 . . ?
H10A C100 H10B 109.5 . . ?
C92 C100 H10C 109.5 . . ?
H10A C100 H10C 109.5 . . ?
H10B C100 H10C 109.5 . . ?
O17 C101 C102 109.1(6) . . ?
O17 C101 H10D 109.9 . . ?
C102 C101 H10D 109.9 . . ?
O17 C101 H10E 109.9 . . ?
C102 C101 H10E 109.9 . . ?
H10D C101 H10E 108.3 . . ?
C101 C102 C104 110.1(7) . . ?
C101 C102 C103 107.0(8) . . ?
C104 C102 C103 111.3(8) . . ?
C101 C102 H102 109.5 . . ?
C104 C102 H102 109.5 . . ?
C103 C102 H102 109.5 . . ?
C102 C103 H10F 109.5 . . ?
C102 C103 H10G 109.5 . . ?
H10F C103 H10G 109.5 . . ?
C102 C103 H10V 109.5 . . ?
H10F C103 H10V 109.5 . . ?
H10G C103 H10V 109.5 . . ?
C102 C104 H10H 109.5 . . ?
C102 C104 H10I 109.5 . . ?
H10H C104 H10I 109.5 . . ?
C102 C104 H10J 109.5 . . ?
H10H C104 H10J 109.5 . . ?
H10I C104 H10J 109.5 . . ?
O18 C105 C106 109.9(6) . . ?
O18 C105 H10K 109.7 . . ?
C106 C105 H10K 109.7 . . ?
O18 C105 H10L 109.7 . . ?
C106 C105 H10L 109.7 . . ?
H10K C105 H10L 108.2 . . ?
C107 C106 C105 112.0(8) . . ?
C107 C106 C108 111.4(7) . . ?
C105 C106 C108 110.4(7) . . ?
C107 C106 H106 107.6 . . ?
C105 C106 H106 107.6 . . ?
C108 C106 H106 107.6 . . ?
C106 C107 H10M 109.5 . . ?
C106 C107 H10N 109.5 . . ?
H10M C107 H10N 109.5 . . ?
C106 C107 H10O 109.5 . . ?
H10M C107 H10O 109.5 . . ?
H10N C107 H10O 109.5 . . ?
C106 C108 H10P 109.5 . . ?
C106 C108 H10Q 109.5 . . ?
H10P C108 H10Q 109.5 . . ?
C106 C108 H10R 109.5 . . ?
H10P C108 H10R 109.5 . . ?
H10Q C108 H10R 109.5 . . ?
O19 C109 H10S 109.5 . . ?
O19 C109 H10T 109.5 . . ?
H10S C109 H10T 109.5 . . ?
O19 C109 H10U 109.5 . . ?
H10S C109 H10U 109.5 . . ?
H10T C109 H10U 109.5 . . ?
C3 N1 C7 116.8(4) . . ?
C14 N2 C9 117.0(4) . . ?
C24 N3 C14 129.4(4) . . ?
C24 N3 H3 115.3 . . ?
C14 N3 H3 115.3 . . ?
C33 N4 C29 119.4(5) . . ?
C33 N4 C32 121.8(5) . . ?
C29 N4 C32 118.8(5) . . ?
C36 N5 C38 123.0(4) . . ?
C36 N5 C37 117.2(4) . . ?
C38 N5 C37 119.2(4) . . ?
C44 N6 C41 128.5(4) . . ?
C44 N6 H6 115.8 . . ?
C41 N6 H6 115.8 . . ?
C45 N7 C49 116.8(4) . . ?
C56 N8 C51 117.1(4) . . ?
C57 N9 C67 129.2(4) . . ?
C57 N9 H9 115.4 . . ?
C67 N9 H9 115.4 . . ?
C74 N10 C70 122.0(4) . . ?
C74 N10 C73 119.3(5) . . ?
C70 N10 C73 118.7(5) . . ?
C77 N11 C79 119.9(5) . . ?
C77 N11 C78 120.1(5) . . ?
C79 N11 C78 119.7(5) . . ?
C85 N12 C87 130.3(4) . . ?
C85 N12 H12 114.9 . . ?
C87 N12 H12 114.9 . . ?
C87 N13 C91 117.9(4) . . ?
C98 N14 C93 116.2(5) . . ?
C2 O1 C1 116.3(4) . . ?
C5 O3 C16 117.3(4) . . ?
C12 O4 C20 116.0(4) . . ?
C26 O6 C31 118.4(4) . . ?
C47 O10 C58 116.6(4) . . ?
C54 O11 C63 118.0(4) . . ?
C82 O15 C86 118.9(4) . . ?
C89 O17 C101 117.2(5) . . ?
C96 O18 C105 117.4(5) . . ?
C99 O19 C109 116.0(6) . . ?

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
O2 C2 C3 N1 10.3(9) . . . . ?
O1 C2 C3 N1 -169.5(5) . . . . ?
O2 C2 C3 C4 -170.6(6) . . . . ?
O1 C2 C3 C4 9.5(7) . . . . ?
N1 C3 C4 C5 -2.2(9) . . . . ?
C2 C3 C4 C5 178.8(5) . . . . ?
C3 C4 C5 O3 178.9(5) . . . . ?
C3 C4 C5 C6 1.1(8) . . . . ?
O3 C5 C6 C11 1.6(8) . . . . ?
C4 C5 C6 C11 179.6(5) . . . . ?
O3 C5 C6 C7 -177.2(5) . . . . ?
C4 C5 C6 C7 0.8(8) . . . . ?
C11 C6 C7 N1 179.1(5) . . . . ?
C5 C6 C7 N1 -2.0(8) . . . . ?
C11 C6 C7 C8 -1.5(8) . . . . ?
C5 C6 C7 C8 177.3(5) . . . . ?
N1 C7 C8 C9 179.0(4) . . . . ?
C6 C7 C8 C9 -0.3(8) . . . . ?
N1 C7 C8 C15 0.8(8) . . . . ?
C6 C7 C8 C15 -178.5(5) . . . . ?
C7 C8 C9 N2 -177.2(5) . . . . ?
C15 C8 C9 N2 1.0(8) . . . . ?
C7 C8 C9 C10 2.9(7) . . . . ?
C15 C8 C9 C10 -178.9(5) . . . . ?
N2 C9 C10 C11 176.3(5) . . . . ?
C8 C9 C10 C11 -3.8(8) . . . . ?
N2 C9 C10 C12 -1.7(7) . . . . ?
C8 C9 C10 C12 178.1(5) . . . . ?
C9 C10 C11 C6 1.9(8) . . . . ?
C12 C10 C11 C6 179.9(5) . . . . ?
C5 C6 C11 C10 -178.1(5) . . . . ?
C7 C6 C11 C10 0.7(8) . . . . ?
C11 C10 C12 O4 2.9(8) . . . . ?
C9 C10 C12 O4 -179.1(4) . . . . ?
C11 C10 C12 C13 -176.2(5) . . . . ?
C9 C10 C12 C13 1.8(8) . . . . ?
O4 C12 C13 C14 -179.9(5) . . . . ?
C10 C12 C13 C14 -0.9(8) . . . . ?
C12 C13 C14 N2 -0.2(9) . . . . ?
C12 C13 C14 N3 179.9(5) . . . . ?
O3 C16 C17 C19 61.0(9) . . . . ?
O3 C16 C17 C18 -178.6(7) . . . . ?
O4 C20 C21 C22 67.9(12) . . . . ?
O4 C20 C21 C23 -171.8(8) . . . . ?
O5 C24 C25 C30 -7.8(8) . . . . ?
N3 C24 C25 C30 171.6(5) . . . . ?
O5 C24 C25 C26 176.5(6) . . . . ?
N3 C24 C25 C26 -4.0(9) . . . . ?
C30 C25 C26 O6 -175.0(5) . . . . ?
C24 C25 C26 O6 0.5(9) . . . . ?
C30 C25 C26 C27 3.8(9) . . . . ?
C24 C25 C26 C27 179.3(6) . . . . ?
O6 C26 C27 C28 174.4(6) . . . . ?
C25 C26 C27 C28 -4.4(9) . . . . ?
C26 C27 C28 C29 -0.1(10) . . . . ?
C27 C28 C29 C30 5.2(10) . . . . ?
C27 C28 C29 N4 -171.2(6) . . . . ?
C28 C29 C30 C25 -5.8(9) . . . . ?
N4 C29 C30 C25 170.5(6) . . . . ?
C26 C25 C30 C29 1.3(9) . . . . ?
C24 C25 C30 C29 -174.8(5) . . . . ?
N4 C33 C34 O7 -15.1(18) . . . . ?
C36 C33 C34 O7 170.8(12) . . . . ?
N4 C33 C34 C35 169.5(8) . . . . ?
C36 C33 C34 C35 -4.5(6) . . . . ?
O7 C34 C35 O8 14(2) . . . . ?
C33 C34 C35 O8 -170.7(11) . . . . ?
O7 C34 C35 C36 -170.8(12) . . . . ?
C33 C34 C35 C36 4.3(6) . . . . ?
N4 C33 C36 N5 7.5(15) . . . . ?
C34 C33 C36 N5 -178.8(8) . . . . ?
N4 C33 C36 C35 -169.0(9) . . . . ?
C34 C33 C36 C35 4.7(7) . . . . ?
O8 C35 C36 N5 -6.3(16) . . . . ?
C34 C35 C36 N5 178.7(8) . . . . ?
O8 C35 C36 C33 170.4(10) . . . . ?
C34 C35 C36 C33 -4.6(6) . . . . ?
C43 C38 C39 C40 -0.6(9) . . . . ?
N5 C38 C39 C40 177.9(5) . . . . ?
C38 C39 C40 C41 0.2(9) . . . . ?
C39 C40 C41 C42 0.0(8) . . . . ?
C39 C40 C41 N6 -177.7(5) . . . . ?
N6 C41 C42 C43 178.0(5) . . . . ?
C40 C41 C42 C43 0.2(9) . . . . ?
C41 C42 C43 C38 -0.6(9) . . . . ?
C39 C38 C43 C42 0.8(9) . . . . ?
N5 C38 C43 C42 -177.8(6) . . . . ?
O9 C44 C45 N7 -179.5(5) . . . . ?
N6 C44 C45 N7 0.4(7) . . . . ?
O9 C44 C45 C46 1.6(8) . . . . ?
N6 C44 C45 C46 -178.5(5) . . . . ?
N7 C45 C46 C47 0.5(8) . . . . ?
C44 C45 C46 C47 179.3(5) . . . . ?
C45 C46 C47 O10 -176.4(5) . . . . ?
C45 C46 C47 C48 0.5(8) . . . . ?
O10 C47 C48 C53 -3.1(7) . . . . ?
C46 C47 C48 C53 179.7(5) . . . . ?
O10 C47 C48 C49 176.6(5) . . . . ?
C46 C47 C48 C49 -0.7(7) . . . . ?
C53 C48 C49 N7 179.5(5) . . . . ?
C47 C48 C49 N7 -0.2(7) . . . . ?
C53 C48 C49 C50 -0.7(8) . . . . ?
C47 C48 C49 C50 179.7(5) . . . . ?
N7 C49 C50 C51 -179.7(4) . . . . ?
C48 C49 C50 C51 0.4(7) . . . . ?
N7 C49 C50 C62 -1.2(7) . . . . ?
C48 C49 C50 C62 178.9(5) . . . . ?
C49 C50 C51 N8 -179.7(4) . . . . ?
C62 C50 C51 N8 1.8(7) . . . . ?
C49 C50 C51 C52 -0.6(7) . . . . ?
C62 C50 C51 C52 -179.1(5) . . . . ?
N8 C51 C52 C53 -180.0(5) . . . . ?
C50 C51 C52 C53 0.9(7) . . . . ?
N8 C51 C52 C54 -1.6(7) . . . . ?
C50 C51 C52 C54 179.3(5) . . . . ?
C49 C48 C53 C52 1.0(8) . . . . ?
C47 C48 C53 C52 -179.4(5) . . . . ?
C51 C52 C53 C48 -1.1(8) . . . . ?
C54 C52 C53 C48 -179.4(5) . . . . ?
C53 C52 C54 O11 -0.5(8) . . . . ?
C51 C52 C54 O11 -178.8(5) . . . . ?
C53 C52 C54 C55 -179.5(5) . . . . ?
C51 C52 C54 C55 2.2(8) . . . . ?
O11 C54 C55 C56 -179.5(5) . . . . ?
C52 C54 C55 C56 -0.7(8) . . . . ?
C54 C55 C56 N8 -1.8(8) . . . . ?
C54 C55 C56 C57 177.6(5) . . . . ?
N8 C56 C57 O12 174.6(5) . . . . ?
C55 C56 C57 O12 -4.9(8) . . . . ?
N8 C56 C57 N9 -5.8(7) . . . . ?
C55 C56 C57 N9 174.8(5) . . . . ?
O10 C58 C59 C60 -57.7(9) . . . . ?
O10 C58 C59 C61 -178.2(7) . . . . ?
O11 C63 C64 C65 179.9(5) . . . . ?
O11 C63 C64 C66 -58.1(7) . . . . ?
C72 C67 C68 C69 4.9(10) . . . . ?
N9 C67 C68 C69 -173.9(6) . . . . ?
C67 C68 C69 C70 -1.6(11) . . . . ?
C68 C69 C70 C71 -2.8(10) . . . . ?
C68 C69 C70 N10 177.5(6) . . . . ?
C69 C70 C71 C72 3.8(10) . . . . ?
N10 C70 C71 C72 -176.5(6) . . . . ?
C68 C67 C72 C71 -4.0(10) . . . . ?
N9 C67 C72 C71 175.0(6) . . . . ?
C70 C71 C72 C67 -0.5(10) . . . . ?
N10 C74 C75 O13 2.3(12) . . . . ?
C77 C74 C75 O13 -177.5(7) . . . . ?
N10 C74 C75 C76 -179.0(6) . . . . ?
C77 C74 C75 C76 1.3(5) . . . . ?
O13 C75 C76 O14 -2.5(14) . . . . ?
C74 C75 C76 O14 178.7(8) . . . . ?
O13 C75 C76 C77 177.6(7) . . . . ?
C74 C75 C76 C77 -1.2(4) . . . . ?
N10 C74 C77 N11 -3.0(13) . . . . ?
C75 C74 C77 N11 176.7(8) . . . . ?
N10 C74 C77 C76 179.0(7) . . . . ?
C75 C74 C77 C76 -1.3(5) . . . . ?
O14 C76 C77 N11 3.2(13) . . . . ?
C75 C76 C77 N11 -176.9(7) . . . . ?
O14 C76 C77 C74 -178.7(8) . . . . ?
C75 C76 C77 C74 1.2(5) . . . . ?
C84 C79 C80 C81 -5.6(10) . . . . ?
N11 C79 C80 C81 174.1(6) . . . . ?
C79 C80 C81 C82 3.4(9) . . . . ?
C79 C80 C81 C85 -175.4(6) . . . . ?
C80 C81 C82 O15 -175.2(5) . . . . ?
C85 C81 C82 O15 3.4(9) . . . . ?
C80 C81 C82 C83 0.7(9) . . . . ?
C85 C81 C82 C83 179.3(6) . . . . ?
O15 C82 C83 C84 172.9(6) . . . . ?
C81 C82 C83 C84 -2.7(10) . . . . ?
C82 C83 C84 C79 0.5(11) . . . . ?
C80 C79 C84 C83 3.6(11) . . . . ?
N11 C79 C84 C83 -176.1(7) . . . . ?
C80 C81 C85 O16 -10.0(9) . . . . ?
C82 C81 C85 O16 171.3(6) . . . . ?
C80 C81 C85 N12 167.7(5) . . . . ?
C82 C81 C85 N12 -11.0(9) . . . . ?
N13 C87 C88 C89 -0.2(9) . . . . ?
N12 C87 C88 C89 179.8(6) . . . . ?
C87 C88 C89 O17 179.0(5) . . . . ?
C87 C88 C89 C90 -0.8(9) . . . . ?
O17 C89 C90 C95 0.3(8) . . . . ?
C88 C89 C90 C95 -179.8(6) . . . . ?
O17 C89 C90 C91 -177.6(5) . . . . ?
C88 C89 C90 C91 2.3(8) . . . . ?
C95 C90 C91 N13 179.2(5) . . . . ?
C89 C90 C91 N13 -2.8(8) . . . . ?
C95 C90 C91 C92 -3.0(9) . . . . ?
C89 C90 C91 C92 175.0(5) . . . . ?
N13 C91 C92 C93 -179.3(5) . . . . ?
C90 C91 C92 C93 2.8(9) . . . . ?
N13 C91 C92 C100 1.7(9) . . . . ?
C90 C91 C92 C100 -176.2(6) . . . . ?
C91 C92 C93 N14 178.9(5) . . . . ?
C100 C92 C93 N14 -2.2(9) . . . . ?
C91 C92 C93 C94 -1.1(9) . . . . ?
C100 C92 C93 C94 177.9(6) . . . . ?
N14 C93 C94 C95 179.6(5) . . . . ?
C92 C93 C94 C95 -0.4(9) . . . . ?
N14 C93 C94 C96 -0.5(8) . . . . ?
C92 C93 C94 C96 179.4(5) . . . . ?
C93 C94 C95 C90 0.2(8) . . . . ?
C96 C94 C95 C90 -179.6(5) . . . . ?
C91 C90 C95 C94 1.5(8) . . . . ?
C89 C90 C95 C94 -176.4(5) . . . . ?
C95 C94 C96 O18 -0.8(8) . . . . ?
C93 C94 C96 O18 179.4(5) . . . . ?
C95 C94 C96 C97 179.0(5) . . . . ?
C93 C94 C96 C97 -0.9(8) . . . . ?
O18 C96 C97 C98 -178.6(5) . . . . ?
C94 C96 C97 C98 1.7(8) . . . . ?
C96 C97 C98 N14 -1.2(9) . . . . ?
C96 C97 C98 C99 177.5(6) . . . . ?
N14 C98 C99 O20 -6.3(10) . . . . ?
C97 C98 C99 O20 174.9(7) . . . . ?
N14 C98 C99 O19 175.2(5) . . . . ?
C97 C98 C99 O19 -3.6(8) . . . . ?
O17 C101 C102 C104 174.0(8) . . . . ?
O17 C101 C102 C103 -64.9(8) . . . . ?
O18 C105 C106 C107 65.5(9) . . . . ?
O18 C105 C106 C108 -169.8(7) . . . . ?
C4 C3 N1 C7 1.1(8) . . . . ?
C2 C3 N1 C7 -179.9(4) . . . . ?
C8 C7 N1 C3 -178.3(5) . . . . ?
C6 C7 N1 C3 1.1(7) . . . . ?
N3 C14 N2 C9 -179.8(4) . . . . ?
C13 C14 N2 C9 0.3(8) . . . . ?
C10 C9 N2 C14 0.7(7) . . . . ?
C8 C9 N2 C14 -179.2(5) . . . . ?
O5 C24 N3 C14 4.4(10) . . . . ?
C25 C24 N3 C14 -175.0(5) . . . . ?
N2 C14 N3 C24 172.5(5) . . . . ?
C13 C14 N3 C24 -7.6(9) . . . . ?
C36 C33 N4 C29 7.6(12) . . . . ?
C34 C33 N4 C29 -163.8(8) . . . . ?
C36 C33 N4 C32 -174.4(8) . . . . ?
C34 C33 N4 C32 14.1(12) . . . . ?
C30 C29 N4 C33 -122.9(7) . . . . ?
C28 C29 N4 C33 53.5(9) . . . . ?
C30 C29 N4 C32 59.1(8) . . . . ?
C28 C29 N4 C32 -124.5(7) . . . . ?
C33 C36 N5 C38 42.5(12) . . . . ?
C35 C36 N5 C38 -142.2(7) . . . . ?
C33 C36 N5 C37 -146.3(8) . . . . ?
C35 C36 N5 C37 29.0(11) . . . . ?
C39 C38 N5 C36 24.2(10) . . . . ?
C43 C38 N5 C36 -157.3(6) . . . . ?
C39 C38 N5 C37 -146.8(6) . . . . ?
C43 C38 N5 C37 31.7(9) . . . . ?
O9 C44 N6 C41 -0.4(9) . . . . ?
C45 C44 N6 C41 179.7(5) . . . . ?
C42 C41 N6 C44 170.1(5) . . . . ?
C40 C41 N6 C44 -12.1(9) . . . . ?
C46 C45 N7 C49 -1.3(8) . . . . ?
C44 C45 N7 C49 179.9(4) . . . . ?
C50 C49 N7 C45 -178.7(4) . . . . ?
C48 C49 N7 C45 1.1(7) . . . . ?
C55 C56 N8 C51 2.4(8) . . . . ?
C57 C56 N8 C51 -177.0(4) . . . . ?
C52 C51 N8 C56 -0.6(7) . . . . ?
C50 C51 N8 C56 178.5(5) . . . . ?
O12 C57 N9 C67 -0.1(10) . . . . ?
C56 C57 N9 C67 -179.7(5) . . . . ?
C72 C67 N9 C57 -173.6(6) . . . . ?
C68 C67 N9 C57 5.3(10) . . . . ?
C77 C74 N10 C70 -26.6(11) . . . . ?
C75 C74 N10 C70 153.8(6) . . . . ?
C77 C74 N10 C73 154.7(8) . . . . ?
C75 C74 N10 C73 -24.9(10) . . . . ?
C71 C70 N10 C74 141.7(6) . . . . ?
C69 C70 N10 C74 -38.7(9) . . . . ?
C71 C70 N10 C73 -39.6(10) . . . . ?
C69 C70 N10 C73 140.1(7) . . . . ?
C74 C77 N11 C79 -27.5(11) . . . . ?
C76 C77 N11 C79 149.7(6) . . . . ?
C74 C77 N11 C78 158.8(8) . . . . ?
C76 C77 N11 C78 -23.9(11) . . . . ?
C84 C79 N11 C77 143.9(7) . . . . ?
C80 C79 N11 C77 -35.8(9) . . . . ?
C84 C79 N11 C78 -42.5(10) . . . . ?
C80 C79 N11 C78 137.9(7) . . . . ?
O16 C85 N12 C87 -6.9(10) . . . . ?
C81 C85 N12 C87 175.4(6) . . . . ?
N13 C87 N12 C85 -173.6(6) . . . . ?
C88 C87 N12 C85 6.4(10) . . . . ?
N12 C87 N13 C91 179.7(5) . . . . ?
C88 C87 N13 C91 -0.3(9) . . . . ?
C90 C91 N13 C87 1.9(8) . . . . ?
C92 C91 N13 C87 -176.0(5) . . . . ?
C97 C98 N14 C93 -0.2(9) . . . . ?
C99 C98 N14 C93 -178.9(5) . . . . ?
C94 C93 N14 C98 1.1(9) . . . . ?
C92 C93 N14 C98 -178.9(5) . . . . ?
O2 C2 O1 C1 -0.4(8) . . . . ?
C3 C2 O1 C1 179.4(5) . . . . ?
C4 C5 O3 C16 -3.0(9) . . . . ?
C6 C5 O3 C16 174.9(5) . . . . ?
C17 C16 O3 C5 -171.3(6) . . . . ?
C13 C12 O4 C20 0.9(9) . . . . ?
C10 C12 O4 C20 -178.2(6) . . . . ?
C21 C20 O4 C12 -174.8(6) . . . . ?
C27 C26 O6 C31 -3.2(9) . . . . ?
C25 C26 O6 C31 175.6(6) . . . . ?
C46 C47 O10 C58 2.5(8) . . . . ?
C48 C47 O10 C58 -174.5(5) . . . . ?
C59 C58 O10 C47 175.9(6) . . . . ?
C55 C54 O11 C63 -25.8(8) . . . . ?
C52 C54 O11 C63 155.3(5) . . . . ?
C64 C63 O11 C54 -73.9(6) . . . . ?
C83 C82 O15 C86 -4.0(9) . . . . ?
C81 C82 O15 C86 171.7(6) . . . . ?
C88 C89 O17 C101 -5.9(9) . . . . ?
C90 C89 O17 C101 174.0(5) . . . . ?
C102 C101 O17 C89 178.4(6) . . . . ?
C97 C96 O18 C105 3.7(8) . . . . ?
C94 C96 O18 C105 -176.6(5) . . . . ?
C106 C105 O18 C96 170.1(6) . . . . ?
O20 C99 O19 C109 5.1(10) . . . . ?
C98 C99 O19 C109 -176.4(6) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N3 H3 O6 0.88 1.95 2.690(6) 141.1 .
N6 H6 N7 0.88 2.23 2.674(5) 111.3 .
N9 H9 N8 0.88 2.20 2.651(5) 111.2 .
N12 H12 O15 0.88 1.92 2.640(6) 137.7 .

_refine_diff_density_max         0.535
_refine_diff_density_min         -0.412
_refine_diff_density_rms         0.078





