# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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. 
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data_xh4_sq
_database_code_depnum_ccdc_archive 'CCDC 1547704'
_audit_update_record             
;
2017-05-03 deposited with the CCDC.
2017-07-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C88 H52 N6 O12'
_chemical_formula_weight         1385.35

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                   15.638(3)
_cell_length_b                   16.513(3)
_cell_length_c                   18.346(3)
_cell_angle_alpha                83.365(13)
_cell_angle_beta                 68.721(13)
_cell_angle_gamma                72.264(12)
_cell_volume                     4204.6(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    5568
_cell_measurement_theta_min      5.03
_cell_measurement_theta_max      50.20

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.094
_exptl_crystal_F_000             1436
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.010
_exptl_crystal_size_min          0.010
_exptl_absorpt_coefficient_mu    0.601
_shelx_estimated_absorpt_T_min   0.921
_shelx_estimated_absorpt_T_max   0.994
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.592
_exptl_absorpt_correction_T_max  1.701
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   'X-Area LANA 1.70.0.0 (STOE, 2017)'
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Genix3D Cu HF'
_diffrn_measurement_device_type  'STOE Stadivari'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_detector_area_resol_mean 5.81
_diffrn_reflns_number            22088
_diffrn_reflns_av_unetI/netI     0.2635
_diffrn_reflns_av_R_equivalents  0.2517
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         4.730
_diffrn_reflns_theta_max         44.477
_diffrn_reflns_theta_full        44.477
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             6581
_reflns_number_gt                2555
_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       'X-Area Pilatus3_SV 1.31.127.0 (STOE, 2016)'
_computing_cell_refinement       'X-Area Recipe 1.33.0.0 (STOE, 2015)'
_computing_data_reduction        'X-Area Integrate 1.71.0.0 (STOE, 2016)'
_computing_structure_solution    'SHELXT-2014 (Sheldrick 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1383P)²+20.1594P] 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         6581
_refine_ls_number_parameters     425
_refine_ls_number_restraints     828
_refine_ls_R_factor_all          0.2680
_refine_ls_R_factor_gt           0.1255
_refine_ls_wR_factor_ref         0.3616
_refine_ls_wR_factor_gt          0.2791
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_restrained_S_all      0.967
_refine_ls_shift/su_max          0.000
_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 0.4000(8) 0.1883(8) 0.8085(9) 0.049(5) Uiso 1 1 d D . . . .
H1 H 0.414479 0.219333 0.757284 0.059 Uiso 1 1 calc R U . . .
C2 C 0.3610(8) 0.1064(8) 0.9448(9) 0.059(6) Uiso 1 1 d D . . . .
H2 H 0.346635 0.075676 0.996147 0.070 Uiso 1 1 calc R U . . .
C3 C 0.5692(8) 0.3190(7) 0.2071(9) 0.041(5) Uiso 1 1 d D . . . .
H3 H 0.546210 0.293708 0.260286 0.049 Uiso 1 1 calc R U . . .
C4 C 0.6321(8) 0.3843(7) 0.0661(9) 0.045(5) Uiso 1 1 d D . . . .
H4 H 0.655433 0.409602 0.012939 0.054 Uiso 1 1 calc R U . . .
C11 C 0.3827(11) 0.1016(8) 0.8055(8) 0.046(5) Uiso 1 1 d D . . . .
C12 C 0.3868(11) 0.0690(9) 0.7384(9) 0.056(5) Uiso 1 1 d D . . . .
H12 H 0.397849 0.099908 0.690471 0.067 Uiso 1 1 calc R U . . .
C13 C 0.3737(11) -0.0125(9) 0.7442(8) 0.051(5) Uiso 1 1 d D . . . .
C14 C 0.3558(12) -0.0571(9) 0.8128(8) 0.058(5) Uiso 1 1 d D . . . .
H14 H 0.346056 -0.111407 0.814581 0.069 Uiso 1 1 calc R U . . .
C15 C 0.3517(11) -0.0223(9) 0.8808(9) 0.057(5) Uiso 1 1 d D . . . .
H15 H 0.341252 -0.053497 0.928580 0.068 Uiso 1 1 calc R U . . .
C16 C 0.3631(11) 0.0574(8) 0.8771(8) 0.049(5) Uiso 1 1 d D . . . .
C17 C 0.4389(12) -0.1208(10) 0.6463(9) 0.074(6) Uiso 1 1 d D . . . .
O17 O 0.4993(8) -0.1643(7) 0.6730(7) 0.074(4) Uiso 1 1 d D . . . .
O18 O 0.4398(7) -0.1521(6) 0.5790(6) 0.056(3) Uiso 1 1 d D . . . .
N18 N 0.3761(9) -0.0450(7) 0.6724(7) 0.053(4) Uiso 1 1 d D . . . .
C18 C 0.2944(11) -0.0040(11) 0.6444(8) 0.071(6) Uiso 1 1 d D . . . .
H18A H 0.239457 -0.026391 0.674368 0.085 Uiso 1 1 calc R U . . .
H18B H 0.273969 0.058209 0.652477 0.085 Uiso 1 1 calc R U . . .
C21 C 0.4808(9) 0.1658(8) 0.8443(8) 0.037(5) Uiso 1 1 d D . . . .
C22 C 0.5677(9) 0.1811(9) 0.8063(9) 0.047(5) Uiso 1 1 d D . . . .
H22 H 0.581648 0.208024 0.756476 0.056 Uiso 1 1 calc R U . . .
C23 C 0.6356(9) 0.1551(10) 0.8443(9) 0.055(5) Uiso 1 1 d D . . . .
C24 C 0.6158(10) 0.1136(10) 0.9140(9) 0.057(5) Uiso 1 1 d D . . . .
H24 H 0.663900 0.093626 0.937079 0.068 Uiso 1 1 calc R U . . .
C25 C 0.5258(9) 0.0994(9) 0.9530(8) 0.045(5) Uiso 1 1 d D . . . .
H25 H 0.510826 0.074454 1.003664 0.054 Uiso 1 1 calc R U . . .
C26 C 0.4602(9) 0.1228(9) 0.9154(8) 0.043(5) Uiso 1 1 d D . . . .
C27 C 0.7506(11) 0.2376(10) 0.8055(9) 0.067(6) Uiso 1 1 d D . . . .
O27 O 0.7040(10) 0.2923(8) 0.8552(8) 0.104(5) Uiso 1 1 d D . . . .
O28 O 0.8307(8) 0.2515(7) 0.7462(7) 0.078(4) Uiso 1 1 d D . . . .
N28 N 0.7307(8) 0.1642(7) 0.8020(7) 0.056(4) Uiso 1 1 d D . . . .
C28 C 0.7989(11) 0.0986(9) 0.7425(8) 0.063(6) Uiso 1 1 d D . . . .
H28A H 0.852729 0.065406 0.759674 0.075 Uiso 1 1 calc R U . . .
H28B H 0.765998 0.058977 0.735550 0.075 Uiso 1 1 calc R U . . .
C31 C 0.3097(10) 0.2368(8) 0.8743(8) 0.051(5) Uiso 1 1 d D . . . .
C32 C 0.2544(10) 0.3167(8) 0.8648(9) 0.051(5) Uiso 1 1 d D . . . .
H32 H 0.270018 0.345980 0.816172 0.061 Uiso 1 1 calc R U . . .
C33 C 0.1737(9) 0.3540(7) 0.9292(8) 0.035(5) Uiso 1 1 d D . . . .
C34 C 0.1526(11) 0.3127(9) 0.9981(9) 0.055(5) Uiso 1 1 d D . . . .
H34 H 0.098821 0.339799 1.041162 0.066 Uiso 1 1 calc R U . . .
C35 C 0.2079(9) 0.2310(8) 1.0077(8) 0.040(5) Uiso 1 1 d D . . . .
H35 H 0.190015 0.201245 1.055826 0.048 Uiso 1 1 calc R U . . .
C36 C 0.2890(9) 0.1942(8) 0.9461(8) 0.038(5) Uiso 1 1 d D . . . .
C37 C 0.0289(10) 0.4472(9) 0.9120(9) 0.055(6) Uiso 1 1 d D . . . .
O37 O -0.0220(8) 0.4019(7) 0.9439(7) 0.060(4) Uiso 1 1 d D . . . .
O38 O -0.0048(7) 0.5202(6) 0.8744(6) 0.049(3) Uiso 1 1 d D . . . .
N38 N 0.1165(8) 0.4382(7) 0.9179(8) 0.056(4) Uiso 1 1 d D . . . .
C38 C 0.1648(10) 0.5075(9) 0.8860(8) 0.048(5) Uiso 1 1 d D . . . .
H38A H 0.136622 0.555061 0.923545 0.057 Uiso 1 1 calc R U . . .
H38B H 0.233938 0.485197 0.877784 0.057 Uiso 1 1 calc R U . . .
C41 C 0.5233(10) 0.3037(9) 0.1501(8) 0.044(5) Uiso 1 1 d D . . . .
C42 C 0.4512(10) 0.2649(9) 0.1718(9) 0.056(5) Uiso 1 1 d D . . . .
H42 H 0.429884 0.240263 0.222160 0.067 Uiso 1 1 calc R U . . .
C43 C 0.4108(9) 0.2639(9) 0.1142(8) 0.040(5) Uiso 1 1 d D . . . .
C44 C 0.4428(10) 0.2963(9) 0.0419(9) 0.050(5) Uiso 1 1 d D . . . .
H44 H 0.415006 0.292403 0.004654 0.060 Uiso 1 1 calc R U . . .
C45 C 0.5161(10) 0.3356(9) 0.0205(9) 0.055(5) Uiso 1 1 d D . . . .
H45 H 0.537376 0.359436 -0.030267 0.066 Uiso 1 1 calc R U . . .
C46 C 0.5567(10) 0.3387(9) 0.0750(8) 0.054(5) Uiso 1 1 d D . . . .
C47 C 0.2428(9) 0.2744(9) 0.1638(9) 0.051(5) Uiso 1 1 d D . . . .
O47 O 0.2132(8) 0.3493(6) 0.1507(7) 0.055(3) Uiso 1 1 d D . . . .
O48 O 0.1763(7) 0.2364(6) 0.2162(6) 0.061(4) Uiso 1 1 d D . . . .
N48 N 0.3338(8) 0.2235(7) 0.1377(7) 0.052(4) Uiso 1 1 d D . . . .
C48 C 0.3550(11) 0.1313(8) 0.1570(8) 0.053(5) Uiso 1 1 d D . . . .
H48A H 0.337712 0.101133 0.123265 0.063 Uiso 1 1 calc R U . . .
H48B H 0.424191 0.106891 0.148010 0.063 Uiso 1 1 calc R U . . .
C51 C 0.6781(8) 0.2852(8) 0.1635(8) 0.039(5) Uiso 1 1 d D . . . .
C52 C 0.7406(8) 0.2293(8) 0.1958(8) 0.034(4) Uiso 1 1 d D . . . .
H52 H 0.718310 0.204115 0.245749 0.041 Uiso 1 1 calc R U . . .
C53 C 0.8382(9) 0.2115(9) 0.1517(9) 0.054(5) Uiso 1 1 d D . . . .
C54 C 0.8724(11) 0.2472(10) 0.0799(9) 0.061(6) Uiso 1 1 d D . . . .
H54 H 0.939394 0.235425 0.053031 0.073 Uiso 1 1 calc R U . . .
C55 C 0.8084(9) 0.3009(10) 0.0462(9) 0.059(6) Uiso 1 1 d D . . . .
H55 H 0.830717 0.324114 -0.004631 0.070 Uiso 1 1 calc R U . . .
C56 C 0.7122(9) 0.3192(8) 0.0888(8) 0.043(5) Uiso 1 1 d D . . . .
C57 C 0.9178(13) 0.0710(9) 0.1828(10) 0.070(6) Uiso 1 1 d D . . . .
O57 O 0.8982(8) 0.0359(7) 0.1388(7) 0.068(4) Uiso 1 1 d D . . . .
O58 O 0.9629(8) 0.0204(6) 0.2316(6) 0.057(3) Uiso 1 1 d D . . . .
N58 N 0.9040(9) 0.1548(7) 0.1872(8) 0.065(5) Uiso 1 1 d D . . . .
C58 C 0.9405(12) 0.1905(9) 0.2371(8) 0.061(6) Uiso 1 1 d D . . . .
H58A H 1.008255 0.188677 0.208609 0.073 Uiso 1 1 calc R U . . .
H58B H 0.903023 0.250628 0.249438 0.073 Uiso 1 1 calc R U . . .
C61 C 0.5513(11) 0.4162(8) 0.2069(9) 0.061(6) Uiso 1 1 d D . . . .
C62 C 0.5105(11) 0.4671(8) 0.2718(9) 0.051(5) Uiso 1 1 d D . . . .
H62 H 0.485626 0.444104 0.322308 0.062 Uiso 1 1 calc R U . . .
C63 C 0.5062(11) 0.5534(8) 0.2625(8) 0.049(5) Uiso 1 1 d D . . . .
C64 C 0.5364(11) 0.5873(9) 0.1898(8) 0.057(5) Uiso 1 1 d D . . . .
H64 H 0.527546 0.646894 0.183618 0.068 Uiso 1 1 calc R U . . .
C65 C 0.5802(10) 0.5350(8) 0.1243(8) 0.044(5) Uiso 1 1 d D . . . .
H65 H 0.607045 0.558052 0.074196 0.052 Uiso 1 1 calc R U . . .
C66 C 0.5848(10) 0.4505(8) 0.1319(8) 0.046(5) Uiso 1 1 d D . . . .
C67 C 0.5254(10) 0.6373(10) 0.3488(9) 0.054(5) Uiso 1 1 d D . . . .
O67 O 0.6053(8) 0.6393(7) 0.3061(7) 0.072(4) Uiso 1 1 d D . . . .
O68 O 0.4891(8) 0.6794(7) 0.4193(7) 0.070(4) Uiso 1 1 d D . . . .
N68 N 0.4653(8) 0.6023(8) 0.3334(7) 0.060(4) Uiso 1 1 d D . . . .
C68 C 0.3636(9) 0.6167(11) 0.3837(8) 0.057(5) Uiso 1 1 d D . . . .
H68A H 0.324303 0.669068 0.366419 0.069 Uiso 1 1 calc R U . . .
H68B H 0.341216 0.568472 0.378233 0.069 Uiso 1 1 calc R U . . .
C71 C 0.3137(11) 0.0086(9) 0.4301(8) 0.059(6) Uiso 1 1 d D . . . .
C72 C 0.2853(11) 0.0309(9) 0.5085(8) 0.053(5) Uiso 1 1 d D . . . .
H72 H 0.238124 0.083077 0.527189 0.063 Uiso 1 1 calc R U . . .
C73 C 0.3254(11) -0.0227(9) 0.5599(8) 0.054(5) Uiso 1 1 d D . . . .
C74 C 0.3968(11) -0.0954(9) 0.5286(8) 0.056(5) Uiso 1 1 d D . . . .
C75 C 0.4232(12) -0.1236(10) 0.4552(9) 0.063(6) Uiso 1 1 d D . . . .
H75 H 0.466432 -0.178148 0.439030 0.076 Uiso 1 1 calc R U . . .
C76 C 0.3839(11) -0.0687(9) 0.4040(9) 0.064(6) Uiso 1 1 d D . . . .
H76 H 0.405167 -0.084096 0.350650 0.077 Uiso 1 1 calc R U . . .
C81 C 0.2779(10) 0.0659(9) 0.3726(8) 0.056(5) Uiso 1 1 d D . . . .
C82 C 0.3334(10) 0.0678(9) 0.2939(8) 0.045(5) Uiso 1 1 d D . . . .
H82 H 0.397065 0.031644 0.276330 0.054 Uiso 1 1 calc R U . . .
C83 C 0.2987(9) 0.1209(8) 0.2401(7) 0.039(5) Uiso 1 1 d D . . . .
C84 C 0.2057(10) 0.1735(9) 0.2695(8) 0.061(6) Uiso 1 1 d D . . . .
C85 C 0.1490(11) 0.1771(9) 0.3447(8) 0.052(5) Uiso 1 1 d D . . . .
H85 H 0.087489 0.217215 0.361587 0.062 Uiso 1 1 calc R U . . .
C86 C 0.1828(10) 0.1197(9) 0.3989(9) 0.048(5) Uiso 1 1 d D . . . .
H86 H 0.142323 0.117397 0.451773 0.057 Uiso 1 1 calc R U . . .
C91 C 0.8888(11) 0.1552(9) 0.5258(8) 0.048(5) Uiso 1 1 d D . . . .
C92 C 0.8528(10) 0.1134(9) 0.5946(7) 0.041(5) Uiso 1 1 d D . . . .
H92 H 0.839621 0.061715 0.591307 0.049 Uiso 1 1 calc R U . . .
C93 C 0.8345(12) 0.1428(9) 0.6688(8) 0.062(6) Uiso 1 1 d D . . . .
C94 C 0.8512(13) 0.2203(10) 0.6706(9) 0.083(7) Uiso 1 1 d D . . . .
C95 C 0.8873(13) 0.2637(11) 0.6061(9) 0.085(7) Uiso 1 1 d D . . . .
H95 H 0.896691 0.316693 0.610986 0.102 Uiso 1 1 calc R U . . .
C96 C 0.9115(13) 0.2313(10) 0.5308(9) 0.076(6) Uiso 1 1 d D . . . .
H96 H 0.941916 0.259450 0.485003 0.092 Uiso 1 1 calc R U . . .
C101 C 0.9103(11) 0.1204(8) 0.4486(8) 0.048(5) Uiso 1 1 d D . . . .
C102 C 0.9115(11) 0.1727(9) 0.3840(8) 0.045(5) Uiso 1 1 d D . . . .
H102 H 0.897863 0.232206 0.389978 0.054 Uiso 1 1 calc R U . . .
C103 C 0.9322(12) 0.1411(8) 0.3098(8) 0.055(5) Uiso 1 1 d D . . . .
C104 C 0.9487(11) 0.0540(8) 0.3050(8) 0.046(5) Uiso 1 1 d D . . . .
C105 C 0.9450(12) 0.0015(9) 0.3667(8) 0.058(6) Uiso 1 1 d D . . . .
H105 H 0.954230 -0.057269 0.360522 0.070 Uiso 1 1 calc R U . . .
C106 C 0.9277(12) 0.0322(9) 0.4397(9) 0.056(5) Uiso 1 1 d D . . . .
H106 H 0.927575 -0.005417 0.482948 0.067 Uiso 1 1 calc R U . . .
C111 C 0.1998(10) 0.5906(9) 0.6774(8) 0.049(5) Uiso 1 1 d D . . . .
C112 C 0.2194(10) 0.5580(9) 0.7439(8) 0.044(5) Uiso 1 1 d D . . . .
H112 H 0.282114 0.549183 0.744427 0.053 Uiso 1 1 calc R U . . .
C113 C 0.1507(9) 0.5377(9) 0.8104(8) 0.040(5) Uiso 1 1 d D . . . .
C114 C 0.0604(9) 0.5481(9) 0.8074(8) 0.035(4) Uiso 1 1 d D . . . .
C115 C 0.0397(10) 0.5709(9) 0.7411(8) 0.050(5) Uiso 1 1 d D . . . .
H115 H -0.019222 0.569336 0.738248 0.060 Uiso 1 1 calc R U . . .
C116 C 0.1078(10) 0.5970(10) 0.6769(9) 0.061(6) Uiso 1 1 d D . . . .
H116 H 0.091849 0.619493 0.631914 0.073 Uiso 1 1 calc R U . . .
C121 C 0.2721(10) 0.6127(10) 0.6068(8) 0.057(5) Uiso 1 1 d D . . . .
C122 C 0.2809(10) 0.6007(10) 0.5304(8) 0.054(5) Uiso 1 1 d D . . . .
H122 H 0.238587 0.575406 0.521312 0.065 Uiso 1 1 calc R U . . .
C123 C 0.3509(11) 0.6251(10) 0.4665(8) 0.063(6) Uiso 1 1 d D . . . .
C124 C 0.4144(11) 0.6566(11) 0.4827(9) 0.069(6) Uiso 1 1 d D . . . .
C125 C 0.4097(11) 0.6694(10) 0.5546(9) 0.059(6) Uiso 1 1 d D . . . .
H125 H 0.454790 0.692273 0.561975 0.071 Uiso 1 1 calc R U . . .
C126 C 0.3377(10) 0.6489(10) 0.6190(9) 0.057(5) Uiso 1 1 d D . . . .
H126 H 0.332606 0.658961 0.670554 0.069 Uiso 1 1 calc R U . . .

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C31 1.546(13) . ?
C1 C11 1.547(13) . ?
C1 C21 1.558(13) . ?
C1 H1 1.0000 . ?
C2 C36 1.538(13) . ?
C2 C16 1.544(13) . ?
C2 C26 1.544(13) . ?
C2 H2 1.0000 . ?
C3 C61 1.541(13) . ?
C3 C51 1.545(13) . ?
C3 C41 1.545(13) . ?
C3 H3 1.0000 . ?
C4 C56 1.534(13) . ?
C4 C46 1.536(13) . ?
C4 C66 1.536(13) . ?
C4 H4 1.0000 . ?
C11 C12 1.372(13) . ?
C11 C16 1.405(13) . ?
C12 C13 1.408(13) . ?
C12 H12 0.9500 . ?
C13 C14 1.364(13) . ?
C13 N18 1.462(12) . ?
C14 C15 1.407(13) . ?
C14 H14 0.9500 . ?
C15 C16 1.372(13) . ?
C15 H15 0.9500 . ?
C17 O17 1.221(12) . ?
C17 N18 1.345(13) . ?
C17 O18 1.386(13) . ?
O18 C74 1.432(12) . ?
N18 C18 1.491(13) . ?
C18 C73 1.487(14) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C21 C22 1.370(13) . ?
C21 C26 1.388(13) . ?
C22 C23 1.410(13) . ?
C22 H22 0.9500 . ?
C23 C24 1.355(13) . ?
C23 N28 1.452(13) . ?
C24 C25 1.407(13) . ?
C24 H24 0.9500 . ?
C25 C26 1.374(13) . ?
C25 H25 0.9500 . ?
C27 O27 1.218(13) . ?
C27 N28 1.355(13) . ?
C27 O28 1.391(13) . ?
O28 C94 1.426(13) . ?
N28 C28 1.493(13) . ?
C28 C93 1.464(14) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C31 C32 1.372(13) . ?
C31 C36 1.395(13) . ?
C32 C33 1.408(13) . ?
C32 H32 0.9500 . ?
C33 C34 1.343(13) . ?
C33 N38 1.445(12) . ?
C34 C35 1.394(13) . ?
C34 H34 0.9500 . ?
C35 C36 1.381(13) . ?
C35 H35 0.9500 . ?
C37 O37 1.207(12) . ?
C37 N38 1.374(13) . ?
C37 O38 1.375(12) . ?
O38 C114 1.417(12) . ?
N38 C38 1.507(13) . ?
C38 C113 1.489(13) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C41 C42 1.377(13) . ?
C41 C46 1.407(13) . ?
C42 C43 1.417(13) . ?
C42 H42 0.9500 . ?
C43 C44 1.347(13) . ?
C43 N48 1.459(12) . ?
C44 C45 1.399(13) . ?
C44 H44 0.9500 . ?
C45 C46 1.378(13) . ?
C45 H45 0.9500 . ?
C47 O47 1.210(12) . ?
C47 N48 1.353(12) . ?
C47 O48 1.390(12) . ?
O48 C84 1.431(12) . ?
N48 C48 1.486(12) . ?
C48 C83 1.478(13) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C51 C52 1.380(12) . ?
C51 C56 1.396(13) . ?
C52 C53 1.398(13) . ?
C52 H52 0.9500 . ?
C53 C54 1.367(14) . ?
C53 N58 1.456(12) . ?
C54 C55 1.397(13) . ?
C54 H54 0.9500 . ?
C55 C56 1.375(13) . ?
C55 H55 0.9500 . ?
C57 O57 1.215(12) . ?
C57 N58 1.342(13) . ?
C57 O58 1.386(13) . ?
O58 C104 1.433(12) . ?
N58 C58 1.491(13) . ?
C58 C103 1.465(13) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C61 C62 1.373(13) . ?
C61 C66 1.403(13) . ?
C62 C63 1.398(13) . ?
C62 H62 0.9500 . ?
C63 C64 1.360(13) . ?
C63 N68 1.440(12) . ?
C64 C65 1.394(13) . ?
C64 H64 0.9500 . ?
C65 C66 1.368(13) . ?
C65 H65 0.9500 . ?
C67 O67 1.218(12) . ?
C67 N68 1.365(13) . ?
C67 O68 1.384(12) . ?
O68 C124 1.428(13) . ?
N68 C68 1.480(13) . ?
C68 C123 1.476(14) . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C71 C72 1.400(13) . ?
C71 C76 1.404(13) . ?
C71 C81 1.482(15) . ?
C72 C73 1.400(13) . ?
C72 H72 0.9500 . ?
C73 C74 1.377(13) . ?
C74 C75 1.350(14) . ?
C75 C76 1.402(14) . ?
C75 H75 0.9500 . ?
C76 H76 0.9500 . ?
C81 C82 1.391(13) . ?
C81 C86 1.416(13) . ?
C82 C83 1.391(13) . ?
C82 H82 0.9500 . ?
C83 C84 1.389(13) . ?
C84 C85 1.339(13) . ?
C85 C86 1.423(13) . ?
C85 H85 0.9500 . ?
C86 H86 0.9500 . ?
C91 C92 1.380(13) . ?
C91 C96 1.426(14) . ?
C91 C101 1.475(15) . ?
C92 C93 1.399(13) . ?
C92 H92 0.9500 . ?
C93 C94 1.387(14) . ?
C94 C95 1.341(14) . ?
C95 C96 1.416(14) . ?
C95 H95 0.9500 . ?
C96 H96 0.9500 . ?
C101 C102 1.381(13) . ?
C101 C106 1.415(13) . ?
C102 C103 1.405(13) . ?
C102 H102 0.9500 . ?
C103 C104 1.388(13) . ?
C104 C105 1.339(13) . ?
C105 C106 1.392(14) . ?
C105 H105 0.9500 . ?
C106 H106 0.9500 . ?
C111 C112 1.376(13) . ?
C111 C116 1.413(13) . ?
C111 C121 1.472(16) . ?
C112 C113 1.388(13) . ?
C112 H112 0.9500 . ?
C113 C114 1.391(13) . ?
C114 C115 1.354(13) . ?
C115 C116 1.400(14) . ?
C115 H115 0.9500 . ?
C116 H116 0.9500 . ?
C121 C122 1.390(13) . ?
C121 C126 1.425(14) . ?
C122 C123 1.402(13) . ?
C122 H122 0.9500 . ?
C123 C124 1.383(14) . ?
C124 C125 1.331(14) . ?
C125 C126 1.397(14) . ?
C125 H125 0.9500 . ?
C126 H126 0.9500 . ?

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
C31 C1 C11 103.9(11) . . ?
C31 C1 C21 104.3(11) . . ?
C11 C1 C21 103.5(10) . . ?
C31 C1 H1 114.6 . . ?
C11 C1 H1 114.6 . . ?
C21 C1 H1 114.6 . . ?
C36 C2 C16 105.8(11) . . ?
C36 C2 C26 105.3(11) . . ?
C16 C2 C26 103.9(11) . . ?
C36 C2 H2 113.6 . . ?
C16 C2 H2 113.6 . . ?
C26 C2 H2 113.6 . . ?
C61 C3 C51 103.6(11) . . ?
C61 C3 C41 105.0(10) . . ?
C51 C3 C41 104.6(10) . . ?
C61 C3 H3 114.2 . . ?
C51 C3 H3 114.2 . . ?
C41 C3 H3 114.2 . . ?
C56 C4 C46 106.3(11) . . ?
C56 C4 C66 104.8(11) . . ?
C46 C4 C66 105.3(11) . . ?
C56 C4 H4 113.2 . . ?
C46 C4 H4 113.2 . . ?
C66 C4 H4 113.2 . . ?
C12 C11 C16 122.0(12) . . ?
C12 C11 C1 123.2(13) . . ?
C16 C11 C1 114.8(11) . . ?
C11 C12 C13 116.6(13) . . ?
C11 C12 H12 121.7 . . ?
C13 C12 H12 121.7 . . ?
C14 C13 C12 122.5(12) . . ?
C14 C13 N18 121.8(12) . . ?
C12 C13 N18 115.6(12) . . ?
C13 C14 C15 119.8(13) . . ?
C13 C14 H14 120.1 . . ?
C15 C14 H14 120.1 . . ?
C16 C15 C14 118.9(13) . . ?
C16 C15 H15 120.6 . . ?
C14 C15 H15 120.6 . . ?
C15 C16 C11 120.1(12) . . ?
C15 C16 C2 126.8(13) . . ?
C11 C16 C2 113.1(11) . . ?
O17 C17 N18 127.3(13) . . ?
O17 C17 O18 115.2(13) . . ?
N18 C17 O18 117.4(12) . . ?
C17 O18 C74 119.5(11) . . ?
C17 N18 C13 117.6(11) . . ?
C17 N18 C18 122.9(11) . . ?
C13 N18 C18 117.7(11) . . ?
C73 C18 N18 108.8(11) . . ?
C73 C18 H18A 109.9 . . ?
N18 C18 H18A 109.9 . . ?
C73 C18 H18B 109.9 . . ?
N18 C18 H18B 109.9 . . ?
H18A C18 H18B 108.3 . . ?
C22 C21 C26 122.6(11) . . ?
C22 C21 C1 123.0(12) . . ?
C26 C21 C1 114.2(11) . . ?
C21 C22 C23 117.2(12) . . ?
C21 C22 H22 121.4 . . ?
C23 C22 H22 121.4 . . ?
C24 C23 C22 120.5(12) . . ?
C24 C23 N28 121.2(12) . . ?
C22 C23 N28 117.8(12) . . ?
C23 C24 C25 121.7(13) . . ?
C23 C24 H24 119.2 . . ?
C25 C24 H24 119.2 . . ?
C26 C25 C24 117.9(13) . . ?
C26 C25 H25 121.0 . . ?
C24 C25 H25 121.0 . . ?
C25 C26 C21 119.8(12) . . ?
C25 C26 C2 126.0(13) . . ?
C21 C26 C2 114.2(11) . . ?
O27 C27 N28 125.7(15) . . ?
O27 C27 O28 117.9(14) . . ?
N28 C27 O28 116.4(12) . . ?
C27 O28 C94 116.6(12) . . ?
C27 N28 C23 120.6(12) . . ?
C27 N28 C28 120.3(12) . . ?
C23 N28 C28 118.0(11) . . ?
C93 C28 N28 107.7(11) . . ?
C93 C28 H28A 110.2 . . ?
N28 C28 H28A 110.2 . . ?
C93 C28 H28B 110.2 . . ?
N28 C28 H28B 110.2 . . ?
H28A C28 H28B 108.5 . . ?
C32 C31 C36 121.5(11) . . ?
C32 C31 C1 123.4(12) . . ?
C36 C31 C1 115.1(11) . . ?
C31 C32 C33 118.0(12) . . ?
C31 C32 H32 121.0 . . ?
C33 C32 H32 121.0 . . ?
C34 C33 C32 120.7(11) . . ?
C34 C33 N38 122.2(12) . . ?
C32 C33 N38 117.0(11) . . ?
C33 C34 C35 121.5(13) . . ?
C33 C34 H34 119.2 . . ?
C35 C34 H34 119.2 . . ?
C36 C35 C34 118.7(13) . . ?
C36 C35 H35 120.6 . . ?
C34 C35 H35 120.6 . . ?
C35 C36 C31 119.4(11) . . ?
C35 C36 C2 127.2(12) . . ?
C31 C36 C2 113.3(11) . . ?
O37 C37 N38 125.0(13) . . ?
O37 C37 O38 120.0(12) . . ?
N38 C37 O38 114.5(11) . . ?
C37 O38 C114 118.8(10) . . ?
C37 N38 C33 118.6(11) . . ?
C37 N38 C38 119.1(10) . . ?
C33 N38 C38 119.0(11) . . ?
C113 C38 N38 108.3(11) . . ?
C113 C38 H38A 110.0 . . ?
N38 C38 H38A 110.0 . . ?
C113 C38 H38B 110.0 . . ?
N38 C38 H38B 110.0 . . ?
H38A C38 H38B 108.4 . . ?
C42 C41 C46 122.4(12) . . ?
C42 C41 C3 123.5(13) . . ?
C46 C41 C3 114.0(11) . . ?
C41 C42 C43 115.8(13) . . ?
C41 C42 H42 122.1 . . ?
C43 C42 H42 122.1 . . ?
C44 C43 C42 122.3(12) . . ?
C44 C43 N48 122.0(12) . . ?
C42 C43 N48 115.6(12) . . ?
C43 C44 C45 121.4(13) . . ?
C43 C44 H44 119.3 . . ?
C45 C44 H44 119.3 . . ?
C46 C45 C44 118.1(13) . . ?
C46 C45 H45 120.9 . . ?
C44 C45 H45 120.9 . . ?
C45 C46 C41 119.9(12) . . ?
C45 C46 C4 126.7(13) . . ?
C41 C46 C4 113.2(11) . . ?
O47 C47 N48 128.4(13) . . ?
O47 C47 O48 116.3(12) . . ?
N48 C47 O48 115.1(11) . . ?
C47 O48 C84 118.9(11) . . ?
C47 N48 C43 117.6(11) . . ?
C47 N48 C48 120.3(11) . . ?
C43 N48 C48 119.1(11) . . ?
C83 C48 N48 108.5(11) . . ?
C83 C48 H48A 110.0 . . ?
N48 C48 H48A 110.0 . . ?
C83 C48 H48B 110.0 . . ?
N48 C48 H48B 110.0 . . ?
H48A C48 H48B 108.4 . . ?
C52 C51 C56 120.5(11) . . ?
C52 C51 C3 123.9(12) . . ?
C56 C51 C3 115.4(10) . . ?
C51 C52 C53 116.9(12) . . ?
C51 C52 H52 121.5 . . ?
C53 C52 H52 121.5 . . ?
C54 C53 C52 122.9(12) . . ?
C54 C53 N58 120.3(12) . . ?
C52 C53 N58 116.7(12) . . ?
C53 C54 C55 119.7(13) . . ?
C53 C54 H54 120.1 . . ?
C55 C54 H54 120.1 . . ?
C56 C55 C54 118.1(13) . . ?
C56 C55 H55 120.9 . . ?
C54 C55 H55 120.9 . . ?
C55 C56 C51 121.7(11) . . ?
C55 C56 C4 125.7(12) . . ?
C51 C56 C4 112.3(11) . . ?
O57 C57 N58 126.6(13) . . ?
O57 C57 O58 117.9(13) . . ?
N58 C57 O58 115.5(12) . . ?
C57 O58 C104 118.9(11) . . ?
C57 N58 C53 117.3(12) . . ?
C57 N58 C58 122.2(11) . . ?
C53 N58 C58 119.7(11) . . ?
C103 C58 N58 109.7(11) . . ?
C103 C58 H58A 109.7 . . ?
N58 C58 H58A 109.7 . . ?
C103 C58 H58B 109.7 . . ?
N58 C58 H58B 109.7 . . ?
H58A C58 H58B 108.2 . . ?
C62 C61 C66 120.6(12) . . ?
C62 C61 C3 125.9(13) . . ?
C66 C61 C3 113.4(11) . . ?
C61 C62 C63 119.2(13) . . ?
C61 C62 H62 120.4 . . ?
C63 C62 H62 120.4 . . ?
C64 C63 C62 120.3(12) . . ?
C64 C63 N68 123.6(12) . . ?
C62 C63 N68 116.0(12) . . ?
C63 C64 C65 120.2(13) . . ?
C63 C64 H64 119.9 . . ?
C65 C64 H64 119.9 . . ?
C66 C65 C64 120.3(13) . . ?
C66 C65 H65 119.9 . . ?
C64 C65 H65 119.9 . . ?
C65 C66 C61 119.1(11) . . ?
C65 C66 C4 126.7(13) . . ?
C61 C66 C4 114.0(11) . . ?
O67 C67 N68 127.5(13) . . ?
O67 C67 O68 116.5(13) . . ?
N68 C67 O68 116.0(12) . . ?
C67 O68 C124 119.5(12) . . ?
C67 N68 C63 115.4(11) . . ?
C67 N68 C68 122.5(11) . . ?
C63 N68 C68 122.0(11) . . ?
C123 C68 N68 111.0(11) . . ?
C123 C68 H68A 109.4 . . ?
N68 C68 H68A 109.4 . . ?
C123 C68 H68B 109.4 . . ?
N68 C68 H68B 109.4 . . ?
H68A C68 H68B 108.0 . . ?
C72 C71 C76 118.3(12) . . ?
C72 C71 C81 122.8(12) . . ?
C76 C71 C81 118.8(13) . . ?
C71 C72 C73 121.0(12) . . ?
C71 C72 H72 119.5 . . ?
C73 C72 H72 119.5 . . ?
C74 C73 C72 116.8(12) . . ?
C74 C73 C18 120.1(12) . . ?
C72 C73 C18 123.1(12) . . ?
C75 C74 C73 125.1(12) . . ?
C75 C74 O18 115.8(12) . . ?
C73 C74 O18 118.7(11) . . ?
C74 C75 C76 117.0(13) . . ?
C74 C75 H75 121.5 . . ?
C76 C75 H75 121.5 . . ?
C75 C76 C71 121.2(13) . . ?
C75 C76 H76 119.4 . . ?
C71 C76 H76 119.4 . . ?
C82 C81 C86 119.0(11) . . ?
C82 C81 C71 122.6(12) . . ?
C86 C81 C71 118.4(13) . . ?
C81 C82 C83 122.2(12) . . ?
C81 C82 H82 118.9 . . ?
C83 C82 H82 118.9 . . ?
C84 C83 C82 116.3(12) . . ?
C84 C83 C48 118.0(11) . . ?
C82 C83 C48 125.5(12) . . ?
C85 C84 C83 125.0(13) . . ?
C85 C84 O48 118.9(12) . . ?
C83 C84 O48 115.4(11) . . ?
C84 C85 C86 118.6(13) . . ?
C84 C85 H85 120.7 . . ?
C86 C85 H85 120.7 . . ?
C81 C86 C85 118.8(12) . . ?
C81 C86 H86 120.6 . . ?
C85 C86 H86 120.6 . . ?
C92 C91 C96 118.0(12) . . ?
C92 C91 C101 122.0(13) . . ?
C96 C91 C101 119.9(13) . . ?
C91 C92 C93 123.8(13) . . ?
C91 C92 H92 118.1 . . ?
C93 C92 H92 118.1 . . ?
C94 C93 C92 115.9(13) . . ?
C94 C93 C28 119.2(12) . . ?
C92 C93 C28 124.9(13) . . ?
C95 C94 C93 123.4(14) . . ?
C95 C94 O28 120.4(14) . . ?
C93 C94 O28 116.2(13) . . ?
C94 C95 C96 120.7(15) . . ?
C94 C95 H95 119.6 . . ?
C96 C95 H95 119.6 . . ?
C95 C96 C91 118.0(14) . . ?
C95 C96 H96 121.0 . . ?
C91 C96 H96 121.0 . . ?
C102 C101 C106 118.4(11) . . ?
C102 C101 C91 121.3(12) . . ?
C106 C101 C91 120.3(13) . . ?
C101 C102 C103 122.3(12) . . ?
C101 C102 H102 118.8 . . ?
C103 C102 H102 118.8 . . ?
C104 C103 C102 116.3(12) . . ?
C104 C103 C58 117.2(12) . . ?
C102 C103 C58 126.4(12) . . ?
C105 C104 C103 123.2(12) . . ?
C105 C104 O58 118.7(12) . . ?
C103 C104 O58 117.9(11) . . ?
C104 C105 C106 120.5(14) . . ?
C104 C105 H105 119.7 . . ?
C106 C105 H105 119.7 . . ?
C105 C106 C101 119.1(13) . . ?
C105 C106 H106 120.5 . . ?
C101 C106 H106 120.5 . . ?
C112 C111 C116 117.1(12) . . ?
C112 C111 C121 122.6(13) . . ?
C116 C111 C121 120.1(13) . . ?
C111 C112 C113 122.3(12) . . ?
C111 C112 H112 118.8 . . ?
C113 C112 H112 118.8 . . ?
C112 C113 C114 117.9(12) . . ?
C112 C113 C38 125.4(12) . . ?
C114 C113 C38 116.7(11) . . ?
C115 C114 C113 122.5(12) . . ?
C115 C114 O38 121.0(12) . . ?
C113 C114 O38 115.8(11) . . ?
C114 C115 C116 117.9(13) . . ?
C114 C115 H115 121.0 . . ?
C116 C115 H115 121.0 . . ?
C115 C116 C111 121.5(13) . . ?
C115 C116 H116 119.3 . . ?
C111 C116 H116 119.3 . . ?
C122 C121 C126 118.4(12) . . ?
C122 C121 C111 125.0(13) . . ?
C126 C121 C111 116.6(13) . . ?
C121 C122 C123 121.2(13) . . ?
C121 C122 H122 119.4 . . ?
C123 C122 H122 119.4 . . ?
C124 C123 C122 117.1(12) . . ?
C124 C123 C68 118.1(12) . . ?
C122 C123 C68 124.8(13) . . ?
C125 C124 C123 124.3(13) . . ?
C125 C124 O68 116.7(13) . . ?
C123 C124 O68 119.0(12) . . ?
C124 C125 C126 119.3(14) . . ?
C124 C125 H125 120.3 . . ?
C126 C125 H125 120.3 . . ?
C125 C126 C121 119.6(13) . . ?
C125 C126 H126 120.2 . . ?
C121 C126 H126 120.2 . . ?

_refine_diff_density_max         0.349
_refine_diff_density_min         -0.315
_refine_diff_density_rms         0.070



# start Validation Reply Form
_vrf_ATOM007_xh4_sq              
;
PROBLEM: _atom_site_aniso_label is missing
RESPONSE: These were very weak diffracting crystals and we had a hard time to 
get a model at all. Its a proof of the structure and we are of coure aware of 
the limitations. Due to the limited resolution and information content of the 
data we refrained from modelling anisotropic displacement parameters.
;
_vrf_RINTA01_xh4_sq              
;
PROBLEM: The value of Rint is greater than 0.25
RESPONSE: These were very weak diffracting crystals and we had a hard time to 
get a model at all. Its a proof of the structure and we are of coure aware of 
the limitations.
;
_vrf_THETM01_xh4_sq              
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: We have cut the dataset at a resolution of 0.94 \%A due to 
I/sigma and R(int) criteria. Despite of using a high intensity source 
and long irradiation times this was the best achievable resolution. 
The data to parameter ratio is still acceptable. In 
order to compensate for the lack of information we used all possible 
local symmetry restraints (SHELX SAME command) and rigid bond 
restraints (SHELX RIGU command) for all atoms. 
;
_vrf_PLAT020_xh4_sq              
;
PROBLEM: The value of Rint is greater than 0.12 ......... 0.252 Report
RESPONSE: These were very weak diffracting crystals and we had a hard time to 
get a model at all. Its a proof of the structure and we are of coure aware of 
the limitations. 
;
_vrf_PLAT201_xh4_sq              
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) ....... 106 Report
RESPONSE: These were very weak diffracting crystals and we had a hard time to 
get a model at all. Its a proof of the structure and we are of coure aware of 
the limitations. Due to the limited resolution and information content of the 
data we refrained from modelling anisotropic displacement parameters.
;
# end Validation Reply Form


#==================================================================



####################################################################### 
# 
# 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_xh1_sq
_database_code_depnum_ccdc_archive 'CCDC 1547310'
_audit_update_record             
;
2017-05-02 deposited with the CCDC.
2017-07-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C88 H52 N6 O12'
_chemical_formula_weight         1385.35

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                   18.7671(3)
_cell_length_b                   19.4091(4)
_cell_length_c                   27.7570(6)
_cell_angle_alpha                76.070(2)
_cell_angle_beta                 87.338(2)
_cell_angle_gamma                84.030(2)
_cell_volume                     9757.6(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    86976
_cell_measurement_theta_min      2.36
_cell_measurement_theta_max      69.00

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.943
_exptl_crystal_F_000             2872
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.270
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    0.518
_shelx_estimated_absorpt_T_min   0.873
_shelx_estimated_absorpt_T_max   0.975
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.557
_exptl_absorpt_correction_T_max  1.692
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   'STOE X-AREA Laue Analyzer'
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Genix3D Cu HF'
_diffrn_measurement_device_type  'STOE Stadivari'
_diffrn_measurement_method       'rotation method'
_diffrn_detector_area_resol_mean 5.81
_diffrn_reflns_number            99968
_diffrn_reflns_av_unetI/netI     0.0368
_diffrn_reflns_av_R_equivalents  0.0454
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         2.356
_diffrn_reflns_theta_max         68.630
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.951
_diffrn_measured_fraction_theta_full 0.964
_diffrn_reflns_Laue_measured_fraction_max 0.951
_diffrn_reflns_Laue_measured_fraction_full 0.964
_diffrn_reflns_point_group_measured_fraction_max 0.951
_diffrn_reflns_point_group_measured_fraction_full 0.964
_reflns_number_total             34263
_reflns_number_gt                25908
_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       'STOE X-AREA'
_computing_cell_refinement       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_computing_structure_solution    'SHELXT-2014 (Sheldrick 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0724P)²+14.4856P] 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         34263
_refine_ls_number_parameters     1909
_refine_ls_number_restraints     5643
_refine_ls_R_factor_all          0.0882
_refine_ls_R_factor_gt           0.0707
_refine_ls_wR_factor_ref         0.2006
_refine_ls_wR_factor_gt          0.1900
_refine_ls_goodness_of_fit_ref   1.112
_refine_ls_restrained_S_all      1.035
_refine_ls_shift/su_max          0.000
_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_1 C 0.50465(17) 0.86111(16) 0.32616(12) 0.0332(7) Uani 1 1 d D U . . .
H1_1 H 0.4715 0.9045 0.3273 0.040 Uiso 1 1 calc R U . . .
C2_1 C 0.59046(18) 0.74797(17) 0.32324(12) 0.0357(7) Uani 1 1 d D U . . .
H2_1 H 0.6236 0.7045 0.3222 0.043 Uiso 1 1 calc R U . . .
C3_1 C 0.23593(16) 1.30067(16) 0.42847(11) 0.0305(6) Uani 1 1 d D U . . .
H3_1 H 0.2656 1.2544 0.4299 0.037 Uiso 1 1 calc R U . . .
C4_1 C 0.15884(16) 1.42116(16) 0.42523(11) 0.0313(7) Uani 1 1 d D U . . .
H4_1 H 0.1292 1.4675 0.4238 0.038 Uiso 1 1 calc R U . . .
C11_1 C 0.46809(17) 0.80361(16) 0.31048(12) 0.0336(7) Uani 1 1 d D U . . .
C12_1 C 0.39640(18) 0.80653(17) 0.30170(12) 0.0353(7) Uani 1 1 d D U . . .
H12_1 H 0.3655 0.8483 0.3023 0.042 Uiso 1 1 calc R U . . .
C13_1 C 0.36960(17) 0.74703(17) 0.29186(13) 0.0366(7) Uani 1 1 d D U . . .
C14_1 C 0.41411(19) 0.68616(17) 0.28969(13) 0.0393(8) Uani 1 1 d D U . . .
H14_1 H 0.3950 0.6464 0.2825 0.047 Uiso 1 1 calc R U . . .
C15_1 C 0.48722(18) 0.68379(17) 0.29815(13) 0.0359(7) Uani 1 1 d D U . . .
H15_1 H 0.5182 0.6423 0.2969 0.043 Uiso 1 1 calc R U . . .
C16_1 C 0.51421(18) 0.74251(17) 0.30840(12) 0.0356(7) Uani 1 1 d D U . . .
N17_1 N 0.29370(15) 0.75126(14) 0.28544(11) 0.0393(6) Uani 1 1 d D U . . .
C18_1 C 0.25358(19) 0.70762(18) 0.31900(15) 0.0441(8) Uani 1 1 d D U . . .
O18_1 O 0.27510(15) 0.65610(13) 0.34999(11) 0.0541(7) Uani 1 1 d D U . . .
O19_1 O 0.18037(13) 0.72782(12) 0.31759(11) 0.0472(6) Uani 1 1 d D U . . .
C21_1 C 0.53683(18) 0.82411(17) 0.37605(12) 0.0354(7) Uani 1 1 d D U . . .
C22_1 C 0.52362(18) 0.84484(18) 0.42035(12) 0.0365(7) Uani 1 1 d D U . . .
H22_1 H 0.4922 0.8861 0.4216 0.044 Uiso 1 1 calc R U . . .
C23_1 C 0.55710(19) 0.80435(18) 0.46283(12) 0.0382(7) Uani 1 1 d D U . . .
C24_1 C 0.60307(19) 0.74369(19) 0.46191(13) 0.0413(8) Uani 1 1 d D U . . .
H24_1 H 0.6252 0.7166 0.4915 0.050 Uiso 1 1 calc R U . . .
C25_1 C 0.61660(19) 0.72265(18) 0.41730(13) 0.0403(8) Uani 1 1 d D U . . .
H25_1 H 0.6482 0.6815 0.4161 0.048 Uiso 1 1 calc R U . . .
C26_1 C 0.58294(18) 0.76306(17) 0.37485(12) 0.0357(7) Uani 1 1 d D U . . .
N27_1 N 0.54364(16) 0.82668(16) 0.50871(11) 0.0423(7) Uani 1 1 d D U . . .
C28_1 C 0.59932(19) 0.84382(19) 0.53103(13) 0.0411(8) Uani 1 1 d D U . . .
O28_1 O 0.66037(13) 0.84419(14) 0.51545(10) 0.0469(6) Uani 1 1 d D U . . .
O29_1 O 0.58424(13) 0.86217(14) 0.57577(9) 0.0448(6) Uani 1 1 d D U . . .
C31_1 C 0.56895(17) 0.87699(16) 0.29114(12) 0.0325(7) Uani 1 1 d D U . . .
C32_1 C 0.58537(17) 0.94351(17) 0.26463(12) 0.0360(7) Uani 1 1 d D U . . .
H32_1 H 0.5534 0.9847 0.2649 0.043 Uiso 1 1 calc R U . . .
C33_1 C 0.64958(18) 0.94885(17) 0.23756(12) 0.0380(7) Uani 1 1 d D U . . .
C34_1 C 0.69565(19) 0.88900(18) 0.23541(13) 0.0402(8) Uani 1 1 d D U . . .
H34_1 H 0.7389 0.8938 0.2163 0.048 Uiso 1 1 calc R U . . .
C35_1 C 0.67828(18) 0.82179(18) 0.26140(12) 0.0362(7) Uani 1 1 d D U . . .
H35_1 H 0.7095 0.7805 0.2599 0.043 Uiso 1 1 calc R U . . .
C36_1 C 0.61530(17) 0.81538(16) 0.28952(12) 0.0335(7) Uani 1 1 d D U . . .
N37_1 N 0.67045(15) 1.01953(15) 0.21691(10) 0.0384(6) Uani 1 1 d D U . . .
C38_1 C 0.65970(17) 1.05184(18) 0.16871(12) 0.0374(7) Uani 1 1 d D U . . .
O38_1 O 0.64102(13) 1.02548(14) 0.13669(9) 0.0445(6) Uani 1 1 d D U . . .
O39_1 O 0.67190(12) 1.12382(13) 0.15505(8) 0.0402(5) Uani 1 1 d D U . . .
C41_1 C 0.17853(16) 1.31684(16) 0.38950(11) 0.0301(6) Uani 1 1 d D U . . .
C42_1 C 0.16537(17) 1.27503(16) 0.35757(12) 0.0317(7) Uani 1 1 d D U . . .
H42_1 H 0.1947 1.2321 0.3576 0.038 Uiso 1 1 calc R U . . .
C43_1 C 0.10823(17) 1.29708(17) 0.32535(12) 0.0343(7) Uani 1 1 d D U . . .
C44_1 C 0.06536(17) 1.35994(17) 0.32505(13) 0.0350(7) Uani 1 1 d D U . . .
H44_1 H 0.0259 1.3736 0.3034 0.042 Uiso 1 1 calc R U . . .
C45_1 C 0.07976(17) 1.40292(17) 0.35608(12) 0.0342(7) Uani 1 1 d D U . . .
H45_1 H 0.0510 1.4464 0.3554 0.041 Uiso 1 1 calc R U . . .
C46_1 C 0.13665(16) 1.38146(16) 0.38812(12) 0.0309(6) Uani 1 1 d D U . . .
N47_1 N 0.09357(15) 1.25411(14) 0.29198(10) 0.0363(6) Uani 1 1 d D U . . .
C48_1 C 0.08967(19) 1.28502(17) 0.24302(12) 0.0380(7) Uani 1 1 d D U . . .
O48_1 O 0.10356(14) 1.34556(12) 0.22337(9) 0.0441(6) Uani 1 1 d D U . . .
O49_1 O 0.06772(14) 1.24474(12) 0.21302(9) 0.0426(6) Uani 1 1 d D U . . .
C51_1 C 0.19591(16) 1.30348(16) 0.47692(11) 0.0309(6) Uani 1 1 d D U . . .
C52_1 C 0.19596(17) 1.24824(17) 0.51893(12) 0.0327(7) Uani 1 1 d D U . . .
H52_1 H 0.2255 1.2050 0.5204 0.039 Uiso 1 1 calc R U . . .
C53_1 C 0.15166(17) 1.25719(17) 0.55925(12) 0.0344(7) Uani 1 1 d D U . . .
C54_1 C 0.10887(19) 1.32037(18) 0.55761(13) 0.0400(8) Uani 1 1 d D U . . .
H54_1 H 0.0787 1.3255 0.5852 0.048 Uiso 1 1 calc R U . . .
C55_1 C 0.11017(18) 1.37649(18) 0.51542(12) 0.0378(7) Uani 1 1 d D U . . .
H55_1 H 0.0815 1.4201 0.5143 0.045 Uiso 1 1 calc R U . . .
C56_1 C 0.15348(16) 1.36797(16) 0.47528(12) 0.0322(7) Uani 1 1 d D U . . .
N57_1 N 0.15028(15) 1.19724(15) 0.60174(10) 0.0378(6) Uani 1 1 d D U . . .
C58_1 C 0.09288(19) 1.15877(19) 0.60876(13) 0.0416(8) Uani 1 1 d D U . . .
O58_1 O 0.03287(13) 1.18035(14) 0.59416(11) 0.0508(6) Uani 1 1 d D U . . .
O59_1 O 0.10567(13) 1.08846(13) 0.63510(10) 0.0469(6) Uani 1 1 d D U . . .
C61_1 C 0.27959(16) 1.36473(16) 0.41643(11) 0.0304(6) Uani 1 1 d D U . . .
C62_1 C 0.35259(17) 1.36268(17) 0.40717(12) 0.0331(7) Uani 1 1 d D U . . .
H62_1 H 0.3806 1.3185 0.4088 0.040 Uiso 1 1 calc R U . . .
C63_1 C 0.38454(17) 1.42651(18) 0.39535(12) 0.0371(7) Uani 1 1 d D U . . .
C64_1 C 0.34400(18) 1.49152(18) 0.39194(13) 0.0381(7) Uani 1 1 d D U . . .
H64_1 H 0.3662 1.5348 0.3832 0.046 Uiso 1 1 calc R U . . .
C65_1 C 0.27022(17) 1.49246(17) 0.40158(12) 0.0352(7) Uani 1 1 d D U . . .
H65_1 H 0.2418 1.5366 0.3990 0.042 Uiso 1 1 calc R U . . .
C66_1 C 0.23856(16) 1.42943(16) 0.41483(12) 0.0325(7) Uani 1 1 d D U . . .
N67_1 N 0.46060(15) 1.42246(17) 0.38524(11) 0.0413(7) Uani 1 1 d D U . . .
C68_1 C 0.50480(18) 1.4100(2) 0.42403(14) 0.0452(8) Uani 1 1 d D U . . .
O68_1 O 0.48818(14) 1.41335(17) 0.46583(10) 0.0566(7) Uani 1 1 d D U . . .
O69_1 O 0.57623(12) 1.39069(15) 0.41405(9) 0.0456(6) Uani 1 1 d D U . . .
C111_1 C 0.11701(18) 0.94512(17) 0.27175(13) 0.0378(7) Uani 1 1 d D U . . .
C112_1 C 0.17507(18) 0.91430(17) 0.24798(13) 0.0373(7) Uani 1 1 d D U . . .
H112_1 H 0.2006 0.9433 0.2217 0.045 Uiso 1 1 calc R U . . .
C113_1 C 0.19536(18) 0.84147(17) 0.26271(13) 0.0388(7) Uani 1 1 d D U . . .
C114_1 C 0.15778(19) 0.80070(17) 0.30106(14) 0.0426(8) Uani 1 1 d D U . . .
C115_1 C 0.09965(19) 0.82894(18) 0.32537(15) 0.0442(8) Uani 1 1 d D U . . .
H115_1 H 0.0744 0.7996 0.3516 0.053 Uiso 1 1 calc R U . . .
C116_1 C 0.07971(19) 0.90190(18) 0.30984(14) 0.0430(8) Uani 1 1 d D U . . .
H116_1 H 0.0399 0.9226 0.3256 0.052 Uiso 1 1 calc R U . . .
C117_1 C 0.26003(18) 0.80387(18) 0.24352(13) 0.0401(8) Uani 1 1 d D U . . .
H11A_1 H 0.2460 0.7797 0.2183 0.048 Uiso 1 1 calc R U . . .
H11B_1 H 0.2942 0.8386 0.2277 0.048 Uiso 1 1 calc R U . . .
C121_1 C 0.37903(18) 0.95267(17) 0.60185(12) 0.0362(7) Uani 1 1 d D U . . .
C122_1 C 0.38906(19) 0.90337(18) 0.57217(12) 0.0394(8) Uani 1 1 d D U . . .
H122_1 H 0.3488 0.8915 0.5574 0.047 Uiso 1 1 calc R U . . .
C123_1 C 0.45652(19) 0.87152(18) 0.56396(12) 0.0381(7) Uani 1 1 d D U . . .
C124_1 C 0.51440(19) 0.89091(19) 0.58482(12) 0.0400(8) Uani 1 1 d D U . . .
C125_1 C 0.50726(19) 0.93837(19) 0.61524(13) 0.0422(8) Uani 1 1 d D U . . .
H125_1 H 0.5478 0.9499 0.6300 0.051 Uiso 1 1 calc R U . . .
C126_1 C 0.43865(19) 0.96857(19) 0.62346(13) 0.0408(8) Uani 1 1 d D U . . .
H126_1 H 0.4324 1.0010 0.6444 0.049 Uiso 1 1 calc R U . . .
C127_1 C 0.4723(2) 0.8182(2) 0.53298(14) 0.0452(8) Uani 1 1 d D U . . .
H12A_1 H 0.4714 0.7693 0.5542 0.054 Uiso 1 1 calc R U . . .
H12B_1 H 0.4353 0.8254 0.5075 0.054 Uiso 1 1 calc R U . . .
C131_1 C 0.63724(17) 1.24113(18) 0.26339(12) 0.0351(7) Uani 1 1 d D U . . .
C132_1 C 0.66391(17) 1.16916(17) 0.27619(12) 0.0362(7) Uani 1 1 d D U . . .
H132_1 H 0.6731 1.1466 0.3100 0.043 Uiso 1 1 calc R U . . .
C133_1 C 0.67706(17) 1.13049(17) 0.24031(12) 0.0348(7) Uani 1 1 d D U . . .
C134_1 C 0.66145(17) 1.16304(18) 0.19158(12) 0.0349(7) Uani 1 1 d D U . . .
C135_1 C 0.63606(17) 1.23436(18) 0.17725(12) 0.0367(7) Uani 1 1 d D U . . .
H135_1 H 0.6268 1.2563 0.1434 0.044 Uiso 1 1 calc R U . . .
C136_1 C 0.62426(17) 1.27331(18) 0.21357(12) 0.0367(7) Uani 1 1 d D U . . .
H136_1 H 0.6072 1.3224 0.2042 0.044 Uiso 1 1 calc R U . . .
C137_1 C 0.7056(2) 1.05388(18) 0.25001(14) 0.0416(8) Uani 1 1 d D U . . .
H13A_1 H 0.7581 1.0499 0.2438 0.050 Uiso 1 1 calc R U . . .
H13B_1 H 0.6959 1.0299 0.2851 0.050 Uiso 1 1 calc R U . . .
C141_1 C 0.09897(17) 1.02358(17) 0.25668(13) 0.0362(7) Uani 1 1 d D U . . .
C142_1 C 0.08602(18) 1.06370(17) 0.29243(13) 0.0379(7) Uani 1 1 d D U . . .
H142_1 H 0.0844 1.0401 0.3266 0.045 Uiso 1 1 calc R U . . .
C143_1 C 0.07556(17) 1.13745(16) 0.27853(12) 0.0339(7) Uani 1 1 d D U . . .
C144_1 C 0.07667(18) 1.17075(17) 0.22878(12) 0.0361(7) Uani 1 1 d D U . . .
C145_1 C 0.08876(19) 1.13301(18) 0.19211(13) 0.0400(8) Uani 1 1 d D U . . .
H145_1 H 0.0892 1.1571 0.1580 0.048 Uiso 1 1 calc R U . . .
C146_1 C 0.10015(19) 1.05948(18) 0.20655(13) 0.0396(8) Uani 1 1 d D U . . .
H146_1 H 0.1089 1.0329 0.1820 0.048 Uiso 1 1 calc R U . . .
C147_1 C 0.0654(2) 1.18484(17) 0.31451(13) 0.0396(8) Uani 1 1 d D U . . .
H14A_1 H 0.0138 1.1927 0.3229 0.047 Uiso 1 1 calc R U . . .
H14B_1 H 0.0909 1.1616 0.3455 0.047 Uiso 1 1 calc R U . . .
C151_1 C 0.30638(18) 0.98793(17) 0.61027(12) 0.0368(7) Uani 1 1 d D U . . .
C152_1 C 0.29925(18) 1.05889(17) 0.61479(12) 0.0357(7) Uani 1 1 d D U . . .
H152_1 H 0.3403 1.0846 0.6114 0.043 Uiso 1 1 calc R U . . .
C153_1 C 0.23289(18) 1.09147(17) 0.62419(12) 0.0369(7) Uani 1 1 d D U . . .
C154_1 C 0.17350(18) 1.05433(18) 0.62727(13) 0.0393(7) Uani 1 1 d D U . . .
C155_1 C 0.1782(2) 0.98453(18) 0.62255(13) 0.0426(8) Uani 1 1 d D U . . .
H155_1 H 0.1367 0.9596 0.6254 0.051 Uiso 1 1 calc R U . . .
C156_1 C 0.24499(19) 0.95214(19) 0.61350(13) 0.0413(8) Uani 1 1 d D U . . .
H156_1 H 0.2491 0.9047 0.6094 0.050 Uiso 1 1 calc R U . . .
C157_1 C 0.21671(18) 1.16763(18) 0.62732(13) 0.0385(7) Uani 1 1 d D U . . .
H15A_1 H 0.2118 1.1701 0.6625 0.046 Uiso 1 1 calc R U . . .
H15B_1 H 0.2565 1.1956 0.6118 0.046 Uiso 1 1 calc R U . . .
C161_1 C 0.62380(17) 1.28245(18) 0.30235(12) 0.0365(7) Uani 1 1 d D U . . .
C162_1 C 0.56474(17) 1.33393(18) 0.29862(12) 0.0366(7) Uani 1 1 d D U . . .
H162_1 H 0.5350 1.3435 0.2705 0.044 Uiso 1 1 calc R U . . .
C163_1 C 0.54921(17) 1.37086(18) 0.33505(12) 0.0373(7) Uani 1 1 d D U . . .
C164_1 C 0.59251(17) 1.35588(19) 0.37568(13) 0.0391(7) Uani 1 1 d D U . . .
C165_1 C 0.65160(18) 1.30590(19) 0.38094(13) 0.0408(8) Uani 1 1 d D U . . .
H165_1 H 0.6810 1.2967 0.4092 0.049 Uiso 1 1 calc R U . . .
C166_1 C 0.66652(18) 1.26972(19) 0.34368(12) 0.0386(7) Uani 1 1 d D U . . .
H166_1 H 0.7070 1.2354 0.3465 0.046 Uiso 1 1 calc R U . . .
C167_1 C 0.48630(19) 1.4262(2) 0.33395(13) 0.0450(8) Uani 1 1 d D U . . .
H16A_1 H 0.5010 1.4743 0.3187 0.054 Uiso 1 1 calc R U . . .
H16B_1 H 0.4476 1.4169 0.3140 0.054 Uiso 1 1 calc R U . . .
C1_2 C -0.00705(15) 0.49168(16) 0.20127(11) 0.0290(6) Uani 1 1 d D U . . .
H1_2 H 0.0188 0.4608 0.1807 0.035 Uiso 1 1 calc R U . . .
C2_2 C -0.07392(16) 0.57125(16) 0.25510(11) 0.0313(7) Uani 1 1 d D U . . .
H2_2 H -0.0998 0.6022 0.2757 0.038 Uiso 1 1 calc R U . . .
C3_2 C 0.28389(15) 0.20870(16) -0.03415(12) 0.0297(6) Uani 1 1 d D U . . .
H3_2 H 0.2605 0.2390 -0.0123 0.036 Uiso 1 1 calc R U . . .
C4_2 C 0.34451(17) 0.13044(17) -0.09109(13) 0.0358(7) Uani 1 1 d D U . . .
H4_2 H 0.3680 0.0999 -0.1128 0.043 Uiso 1 1 calc R U . . .
C11_2 C 0.04255(15) 0.51781(16) 0.23322(11) 0.0291(6) Uani 1 1 d D U . . .
C12_2 C 0.11649(16) 0.50514(16) 0.23284(12) 0.0308(7) Uani 1 1 d D U . . .
H12_2 H 0.1404 0.4761 0.2128 0.037 Uiso 1 1 calc R U . . .
C13_2 C 0.15494(16) 0.53575(16) 0.26235(12) 0.0313(7) Uani 1 1 d D U . . .
C14_2 C 0.12073(17) 0.57853(17) 0.29193(12) 0.0334(7) Uani 1 1 d D U . . .
H14_2 H 0.1478 0.5983 0.3124 0.040 Uiso 1 1 calc R U . . .
C15_2 C 0.04620(17) 0.59195(17) 0.29103(12) 0.0334(7) Uani 1 1 d D U . . .
H15_2 H 0.0224 0.6221 0.3103 0.040 Uiso 1 1 calc R U . . .
C16_2 C 0.00704(16) 0.56155(16) 0.26218(11) 0.0300(6) Uani 1 1 d D U . . .
N17_2 N 0.23163(13) 0.52096(13) 0.26170(10) 0.0331(6) Uani 1 1 d D U . . .
C18_2 C 0.27246(16) 0.57525(17) 0.24402(13) 0.0366(7) Uani 1 1 d D U . . .
O18_2 O 0.25248(12) 0.63809(12) 0.23282(10) 0.0442(6) Uani 1 1 d D U . . .
O19_2 O 0.34485(11) 0.55541(12) 0.23806(9) 0.0386(5) Uani 1 1 d D U . . .
C21_2 C -0.06332(16) 0.45423(16) 0.23637(12) 0.0310(7) Uani 1 1 d D U . . .
C22_2 C -0.07975(16) 0.38544(16) 0.24129(12) 0.0320(7) Uani 1 1 d D U . . .
H22_2 H -0.0551 0.3562 0.2217 0.038 Uiso 1 1 calc R U . . .
C23_2 C -0.13295(17) 0.35912(17) 0.27534(12) 0.0348(7) Uani 1 1 d D U . . .
C24_2 C -0.16896(17) 0.40015(18) 0.30482(13) 0.0373(7) Uani 1 1 d D U . . .
H24_2 H -0.2051 0.3813 0.3279 0.045 Uiso 1 1 calc R U . . .
C25_2 C -0.15139(17) 0.46979(18) 0.30023(12) 0.0352(7) Uani 1 1 d D U . . .
H25_2 H -0.1752 0.4984 0.3205 0.042 Uiso 1 1 calc R U . . .
C26_2 C -0.09911(16) 0.49700(17) 0.26595(12) 0.0316(7) Uani 1 1 d D U . . .
N27_2 N -0.15011(15) 0.28774(14) 0.27685(11) 0.0388(6) Uani 1 1 d D U . . .
C28_2 C -0.13121(19) 0.23385(18) 0.31583(13) 0.0411(8) Uani 1 1 d D U . . .
O28_2 O -0.10970(16) 0.23973(14) 0.35494(10) 0.0552(7) Uani 1 1 d D U . . .
O29_2 O -0.13612(14) 0.16583(12) 0.30969(9) 0.0445(6) Uani 1 1 d D U . . .
C31_2 C -0.04543(15) 0.55929(16) 0.17035(11) 0.0290(6) Uani 1 1 d D U . . .
C32_2 C -0.04275(17) 0.58170(17) 0.11944(12) 0.0334(7) Uani 1 1 d D U . . .
H32_2 H -0.0174 0.5525 0.1001 0.040 Uiso 1 1 calc R U . . .
C33_2 C -0.07738(18) 0.64732(17) 0.09652(12) 0.0357(7) Uani 1 1 d D U . . .
C34_2 C -0.11618(18) 0.68962(18) 0.12470(12) 0.0379(7) Uani 1 1 d D U . . .
H34_2 H -0.1407 0.7340 0.1088 0.045 Uiso 1 1 calc R U . . .
C35_2 C -0.11894(17) 0.66647(17) 0.17639(12) 0.0353(7) Uani 1 1 d D U . . .
H35_2 H -0.1458 0.6947 0.1958 0.042 Uiso 1 1 calc R U . . .
C36_2 C -0.08232(16) 0.60234(16) 0.19914(11) 0.0304(6) Uani 1 1 d D U . . .
N37_2 N -0.06826(15) 0.67272(15) 0.04397(10) 0.0400(6) Uani 1 1 d D U . . .
C38_2 C -0.12161(19) 0.6704(2) 0.01384(13) 0.0434(8) Uani 1 1 d D U . . .
O38_2 O -0.17919(14) 0.64906(16) 0.02639(10) 0.0526(7) Uani 1 1 d D U . . .
O39_2 O -0.10762(15) 0.69625(16) -0.03637(9) 0.0578(7) Uani 1 1 d D U . . .
C41_2 C 0.35196(16) 0.16588(17) -0.01290(12) 0.0328(7) Uani 1 1 d D U . . .
C42_2 C 0.38078(17) 0.16744(17) 0.03124(13) 0.0361(7) Uani 1 1 d D U . . .
H42_2 H 0.3568 0.1951 0.0521 0.043 Uiso 1 1 calc R U . . .
C43_2 C 0.44601(17) 0.12748(18) 0.04489(13) 0.0379(7) Uani 1 1 d D U . . .
C44_2 C 0.48212(19) 0.08917(19) 0.01335(14) 0.0416(8) Uani 1 1 d D U . . .
H44_2 H 0.5279 0.0645 0.0220 0.050 Uiso 1 1 calc R U . . .
C45_2 C 0.45090(17) 0.08690(18) -0.03138(14) 0.0388(8) Uani 1 1 d D U . . .
H45_2 H 0.4750 0.0602 -0.0529 0.047 Uiso 1 1 calc R U . . .
C46_2 C 0.38479(16) 0.12407(17) -0.04353(12) 0.0340(7) Uani 1 1 d D U . . .
N47_2 N 0.47559(16) 0.13110(15) 0.09084(11) 0.0430(7) Uani 1 1 d D U . . .
C48_2 C 0.4804(2) 0.0733(2) 0.12918(14) 0.0457(8) Uani 1 1 d D U . . .
O48_2 O 0.47031(16) 0.01328(14) 0.12750(11) 0.0580(7) Uani 1 1 d D U . . .
O49_2 O 0.49616(14) 0.08464(13) 0.17481(10) 0.0469(6) Uani 1 1 d D U . . .
C51_2 C 0.23593(16) 0.15572(16) -0.04400(12) 0.0308(6) Uani 1 1 d D U . . .
C52_2 C 0.16620(16) 0.14918(16) -0.02700(13) 0.0331(7) Uani 1 1 d D U . . .
H52_2 H 0.1449 0.1779 -0.0059 0.040 Uiso 1 1 calc R U . . .
C53_2 C 0.12742(17) 0.10038(18) -0.04097(14) 0.0391(8) Uani 1 1 d D U . . .
C54_2 C 0.15882(18) 0.05697(18) -0.07043(14) 0.0403(8) Uani 1 1 d D U . . .
H54_2 H 0.1324 0.0224 -0.0788 0.048 Uiso 1 1 calc R U . . .
C55_2 C 0.22972(18) 0.06382(18) -0.08806(14) 0.0401(8) Uani 1 1 d D U . . .
H55_2 H 0.2512 0.0347 -0.1088 0.048 Uiso 1 1 calc R U . . .
C56_2 C 0.26812(17) 0.11368(17) -0.07480(13) 0.0348(7) Uani 1 1 d D U . . .
N57_2 N 0.05485(14) 0.09507(15) -0.02182(11) 0.0389(6) Uani 1 1 d D U . . .
C58_2 C 0.00036(18) 0.1163(2) -0.05365(14) 0.0436(8) Uani 1 1 d D U . . .
O58_2 O 0.00646(14) 0.13348(16) -0.09849(10) 0.0552(7) Uani 1 1 d D U . . .
O59_2 O -0.06787(12) 0.11781(14) -0.03314(9) 0.0444(6) Uani 1 1 d D U . . .
C61_2 C 0.30634(16) 0.25218(16) -0.08511(12) 0.0325(7) Uani 1 1 d D U . . .
C62_2 C 0.30016(16) 0.32530(17) -0.10040(12) 0.0345(7) Uani 1 1 d D U . . .
H62_2 H 0.2786 0.3537 -0.0792 0.041 Uiso 1 1 calc R U . . .
C63_2 C 0.32606(17) 0.35704(17) -0.14756(13) 0.0366(7) Uani 1 1 d D U . . .
C64_2 C 0.35773(19) 0.31672(19) -0.17894(14) 0.0436(8) Uani 1 1 d D U . . .
H64_2 H 0.3746 0.3391 -0.2111 0.052 Uiso 1 1 calc R U . . .
C65_2 C 0.36455(19) 0.24206(19) -0.16255(13) 0.0417(8) Uani 1 1 d D U . . .
H65_2 H 0.3867 0.2136 -0.1835 0.050 Uiso 1 1 calc R U . . .
C66_2 C 0.33899(17) 0.21002(17) -0.11594(12) 0.0352(7) Uani 1 1 d D U . . .
N67_2 N 0.32011(15) 0.43418(15) -0.16076(12) 0.0427(7) Uani 1 1 d D U . . .
C68_2 C 0.37802(19) 0.46641(19) -0.15533(15) 0.0455(8) Uani 1 1 d D U . . .
O68_2 O 0.43909(13) 0.43825(14) -0.15200(12) 0.0569(7) Uani 1 1 d D U . . .
O69_2 O 0.36669(13) 0.53711(13) -0.15327(10) 0.0478(6) Uani 1 1 d D U . . .
C111_2 C 0.41000(16) 0.35506(17) 0.21296(12) 0.0348(7) Uani 1 1 d D U . . .
C112_2 C 0.34912(16) 0.36504(18) 0.24261(12) 0.0346(7) Uani 1 1 d D U . . .
H112_2 H 0.3230 0.3256 0.2572 0.042 Uiso 1 1 calc R U . . .
C113_2 C 0.32655(15) 0.43131(17) 0.25088(12) 0.0317(7) Uani 1 1 d D U . . .
C114_2 C 0.36510(16) 0.48806(17) 0.22955(13) 0.0347(7) Uani 1 1 d D U . . .
C115_2 C 0.42610(17) 0.48093(19) 0.20005(13) 0.0389(8) Uani 1 1 d D U . . .
H115_2 H 0.4523 0.5206 0.1859 0.047 Uiso 1 1 calc R U . . .
C116_2 C 0.44739(16) 0.41394(18) 0.19203(13) 0.0373(7) Uani 1 1 d D U . . .
H116_2 H 0.4886 0.4080 0.1717 0.045 Uiso 1 1 calc R U . . .
C117_2 C 0.26154(16) 0.44697(16) 0.28123(13) 0.0337(7) Uani 1 1 d D U . . .
H11A_2 H 0.2253 0.4140 0.2798 0.040 Uiso 1 1 calc R U . . .
H11B_2 H 0.2747 0.4400 0.3163 0.040 Uiso 1 1 calc R U . . .
C121_2 C -0.11569(17) 0.13146(19) 0.16680(13) 0.0405(8) Uani 1 1 d D U . . .
C122_2 C -0.14718(18) 0.19605(19) 0.17523(14) 0.0414(8) Uani 1 1 d D U . . .
H122_2 H -0.1639 0.2328 0.1478 0.050 Uiso 1 1 calc R U . . .
C123_2 C -0.15474(16) 0.20794(18) 0.22220(13) 0.0376(7) Uani 1 1 d D U . . .
C124_2 C -0.12949(18) 0.15479(18) 0.26190(13) 0.0399(8) Uani 1 1 d D U . . .
C125_2 C -0.09753(18) 0.08868(19) 0.25548(14) 0.0425(8) Uani 1 1 d D U . . .
H125_2 H -0.0814 0.0520 0.2832 0.051 Uiso 1 1 calc R U . . .
C126_2 C -0.09022(18) 0.07845(19) 0.20791(14) 0.0434(8) Uani 1 1 d D U . . .
H126_2 H -0.0675 0.0346 0.2029 0.052 Uiso 1 1 calc R U . . .
C127_2 C -0.18565(18) 0.27720(18) 0.23339(14) 0.0404(8) Uani 1 1 d D U . . .
H12A_2 H -0.1782 0.3172 0.2044 0.049 Uiso 1 1 calc R U . . .
H12B_2 H -0.2378 0.2762 0.2403 0.049 Uiso 1 1 calc R U . . .
C131_2 C 0.0990(2) 0.6398(2) -0.08274(13) 0.0459(8) Uani 1 1 d D U . . .
C132_2 C 0.0878(2) 0.6616(2) -0.03838(13) 0.0456(8) Uani 1 1 d D U . . .
H132_2 H 0.1272 0.6618 -0.0182 0.055 Uiso 1 1 calc R U . . .
C133_2 C 0.0186(2) 0.6829(2) -0.02367(13) 0.0459(8) Uani 1 1 d D U . . .
C134_2 C -0.0376(2) 0.6811(2) -0.05312(13) 0.0520(9) Uani 1 1 d D U . . .
C135_2 C -0.0282(2) 0.6639(3) -0.09835(14) 0.0608(12) Uani 1 1 d D U . . .
H135_2 H -0.0677 0.6659 -0.1190 0.073 Uiso 1 1 calc R U . . .
C136_2 C 0.0404(2) 0.6435(3) -0.11280(15) 0.0577(11) Uani 1 1 d D U . . .
H136_2 H 0.0480 0.6316 -0.1440 0.069 Uiso 1 1 calc R U . . .
C137_2 C -0.0004(2) 0.7022(2) 0.02464(14) 0.0474(9) Uani 1 1 d D U . . .
H13A_2 H 0.0382 0.6824 0.0487 0.057 Uiso 1 1 calc R U . . .
H13B_2 H -0.0058 0.7547 0.0197 0.057 Uiso 1 1 calc R U . . .
C141_2 C 0.43321(17) 0.28372(18) 0.20320(13) 0.0378(7) Uani 1 1 d D U . . .
C142_2 C 0.45223(17) 0.27770(18) 0.15486(13) 0.0373(7) Uani 1 1 d D U . . .
H142_2 H 0.4503 0.3192 0.1284 0.045 Uiso 1 1 calc R U . . .
C143_2 C 0.47383(17) 0.21187(18) 0.14541(13) 0.0376(7) Uani 1 1 d D U . . .
C144_2 C 0.47572(18) 0.15200(18) 0.18393(13) 0.0411(8) Uani 1 1 d D U . . .
C145_2 C 0.45888(19) 0.15541(19) 0.23256(14) 0.0436(8) Uani 1 1 d D U . . .
H145_2 H 0.4614 0.1135 0.2588 0.052 Uiso 1 1 calc R U . . .
C146_2 C 0.43823(18) 0.22202(19) 0.24178(13) 0.0409(8) Uani 1 1 d D U . . .
H146_2 H 0.4273 0.2257 0.2749 0.049 Uiso 1 1 calc R U . . .
C147_2 C 0.4964(2) 0.2012(2) 0.09527(14) 0.0444(8) Uani 1 1 d D U . . .
H14A_2 H 0.4729 0.2400 0.0693 0.053 Uiso 1 1 calc R U . . .
H14B_2 H 0.5489 0.2023 0.0907 0.053 Uiso 1 1 calc R U . . .
C151_2 C -0.10449(18) 0.12355(19) 0.11517(14) 0.0421(8) Uani 1 1 d D U . . .
C152_2 C -0.03841(17) 0.09536(18) 0.09946(13) 0.0386(7) Uani 1 1 d D U . . .
H152_2 H -0.0018 0.0773 0.1230 0.046 Uiso 1 1 calc R U . . .
C153_2 C -0.02501(17) 0.09311(18) 0.05013(13) 0.0388(7) Uani 1 1 d D U . . .
C154_2 C -0.07884(17) 0.11919(19) 0.01655(13) 0.0391(7) Uani 1 1 d D U . . .
C155_2 C -0.14550(18) 0.1458(2) 0.03113(14) 0.0450(8) Uani 1 1 d D U . . .
H155_2 H -0.1824 0.1623 0.0077 0.054 Uiso 1 1 calc R U . . .
C156_2 C -0.15773(18) 0.1481(2) 0.08019(14) 0.0430(8) Uani 1 1 d D U . . .
H156_2 H -0.2033 0.1668 0.0902 0.052 Uiso 1 1 calc R U . . .
C157_2 C 0.04575(18) 0.06591(18) 0.03201(13) 0.0406(8) Uani 1 1 d D U . . .
H15A_2 H 0.0845 0.0797 0.0497 0.049 Uiso 1 1 calc R U . . .
H15B_2 H 0.0493 0.0132 0.0392 0.049 Uiso 1 1 calc R U . . .
C161_2 C 0.17011(19) 0.6108(2) -0.09887(13) 0.0433(8) Uani 1 1 d D U . . .
C162_2 C 0.17484(19) 0.55586(19) -0.12351(13) 0.0415(8) Uani 1 1 d D U . . .
H162_2 H 0.1326 0.5352 -0.1279 0.050 Uiso 1 1 calc R U . . .
C163_2 C 0.23990(18) 0.53047(18) -0.14184(13) 0.0398(8) Uani 1 1 d D U . . .
C164_2 C 0.30049(18) 0.56053(19) -0.13414(13) 0.0424(8) Uani 1 1 d D U . . .
C165_2 C 0.2993(2) 0.6120(2) -0.10722(14) 0.0474(9) Uani 1 1 d D U . . .
H165_2 H 0.3423 0.6294 -0.1006 0.057 Uiso 1 1 calc R U . . .
C166_2 C 0.2340(2) 0.6371(2) -0.09032(14) 0.0469(9) Uani 1 1 d D U . . .
H166_2 H 0.2321 0.6732 -0.0724 0.056 Uiso 1 1 calc R U . . .
C167_2 C 0.24854(18) 0.47322(19) -0.16978(14) 0.0436(8) Uani 1 1 d D U . . .
H16A_2 H 0.2112 0.4400 -0.1587 0.052 Uiso 1 1 calc R U . . .
H16B_2 H 0.2430 0.4946 -0.2057 0.052 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1_1 C21_1 1.519(4) . ?
C1_1 C31_1 1.523(4) . ?
C1_1 C11_1 1.525(4) . ?
C1_1 H1_1 1.0000 . ?
C2_1 C36_1 1.517(4) . ?
C2_1 C26_1 1.527(4) . ?
C2_1 C16_1 1.528(4) . ?
C2_1 H2_1 1.0000 . ?
C3_1 C41_1 1.518(4) . ?
C3_1 C51_1 1.519(4) . ?
C3_1 C61_1 1.522(4) . ?
C3_1 H3_1 1.0000 . ?
C4_1 C46_1 1.522(4) . ?
C4_1 C56_1 1.524(4) . ?
C4_1 C66_1 1.528(4) . ?
C4_1 H4_1 1.0000 . ?
C11_1 C12_1 1.371(4) . ?
C11_1 C16_1 1.405(4) . ?
C12_1 C13_1 1.395(4) . ?
C12_1 H12_1 0.9500 . ?
C13_1 C14_1 1.386(5) . ?
C13_1 N17_1 1.435(4) . ?
C14_1 C15_1 1.397(5) . ?
C14_1 H14_1 0.9500 . ?
C15_1 C16_1 1.388(4) . ?
C15_1 H15_1 0.9500 . ?
N17_1 C18_1 1.357(4) . ?
N17_1 C117_1 1.469(4) . ?
C18_1 O18_1 1.199(4) . ?
C18_1 O19_1 1.389(4) . ?
O19_1 C114_1 1.404(4) . ?
C21_1 C22_1 1.387(4) . ?
C21_1 C26_1 1.399(4) . ?
C22_1 C23_1 1.387(5) . ?
C22_1 H22_1 0.9500 . ?
C23_1 C24_1 1.390(5) . ?
C23_1 N27_1 1.444(4) . ?
C24_1 C25_1 1.399(5) . ?
C24_1 H24_1 0.9500 . ?
C25_1 C26_1 1.387(5) . ?
C25_1 H25_1 0.9500 . ?
N27_1 C28_1 1.349(4) . ?
N27_1 C127_1 1.477(4) . ?
C28_1 O28_1 1.206(4) . ?
C28_1 O29_1 1.381(4) . ?
O29_1 C124_1 1.406(4) . ?
C31_1 C32_1 1.381(4) . ?
C31_1 C36_1 1.412(4) . ?
C32_1 C33_1 1.390(5) . ?
C32_1 H32_1 0.9500 . ?
C33_1 C34_1 1.386(5) . ?
C33_1 N37_1 1.441(4) . ?
C34_1 C35_1 1.394(5) . ?
C34_1 H34_1 0.9500 . ?
C35_1 C36_1 1.386(4) . ?
C35_1 H35_1 0.9500 . ?
N37_1 C38_1 1.349(4) . ?
N37_1 C137_1 1.472(4) . ?
C38_1 O38_1 1.208(4) . ?
C38_1 O39_1 1.397(4) . ?
O39_1 C134_1 1.403(4) . ?
C41_1 C42_1 1.383(4) . ?
C41_1 C46_1 1.402(4) . ?
C42_1 C43_1 1.393(4) . ?
C42_1 H42_1 0.9500 . ?
C43_1 C44_1 1.388(4) . ?
C43_1 N47_1 1.440(4) . ?
C44_1 C45_1 1.387(4) . ?
C44_1 H44_1 0.9500 . ?
C45_1 C46_1 1.386(4) . ?
C45_1 H45_1 0.9500 . ?
N47_1 C48_1 1.349(4) . ?
N47_1 C147_1 1.480(4) . ?
C48_1 O48_1 1.220(4) . ?
C48_1 O49_1 1.373(4) . ?
O49_1 C144_1 1.391(4) . ?
C51_1 C52_1 1.381(4) . ?
C51_1 C56_1 1.404(4) . ?
C52_1 C53_1 1.397(4) . ?
C52_1 H52_1 0.9500 . ?
C53_1 C54_1 1.387(5) . ?
C53_1 N57_1 1.445(4) . ?
C54_1 C55_1 1.395(5) . ?
C54_1 H54_1 0.9500 . ?
C55_1 C56_1 1.380(4) . ?
C55_1 H55_1 0.9500 . ?
N57_1 C58_1 1.354(4) . ?
N57_1 C157_1 1.458(4) . ?
C58_1 O58_1 1.213(4) . ?
C58_1 O59_1 1.386(4) . ?
O59_1 C154_1 1.405(4) . ?
C61_1 C62_1 1.380(4) . ?
C61_1 C66_1 1.395(4) . ?
C62_1 C63_1 1.394(4) . ?
C62_1 H62_1 0.9500 . ?
C63_1 C64_1 1.389(5) . ?
C63_1 N67_1 1.440(4) . ?
C64_1 C65_1 1.397(4) . ?
C64_1 H64_1 0.9500 . ?
C65_1 C66_1 1.378(4) . ?
C65_1 H65_1 0.9500 . ?
N67_1 C68_1 1.350(4) . ?
N67_1 C167_1 1.469(4) . ?
C68_1 O68_1 1.203(4) . ?
C68_1 O69_1 1.387(4) . ?
O69_1 C164_1 1.399(4) . ?
C111_1 C116_1 1.392(5) . ?
C111_1 C112_1 1.403(5) . ?
C111_1 C141_1 1.486(4) . ?
C112_1 C113_1 1.391(4) . ?
C112_1 H112_1 0.9500 . ?
C113_1 C114_1 1.378(5) . ?
C113_1 C117_1 1.494(5) . ?
C114_1 C115_1 1.390(5) . ?
C115_1 C116_1 1.394(5) . ?
C115_1 H115_1 0.9500 . ?
C116_1 H116_1 0.9500 . ?
C117_1 H11A_1 0.9900 . ?
C117_1 H11B_1 0.9900 . ?
C121_1 C126_1 1.389(5) . ?
C121_1 C122_1 1.399(5) . ?
C121_1 C151_1 1.495(5) . ?
C122_1 C123_1 1.384(5) . ?
C122_1 H122_1 0.9500 . ?
C123_1 C124_1 1.380(5) . ?
C123_1 C127_1 1.497(5) . ?
C124_1 C125_1 1.385(5) . ?
C125_1 C126_1 1.390(5) . ?
C125_1 H125_1 0.9500 . ?
C126_1 H126_1 0.9500 . ?
C127_1 H12A_1 0.9900 . ?
C127_1 H12B_1 0.9900 . ?
C131_1 C136_1 1.395(4) . ?
C131_1 C132_1 1.400(5) . ?
C131_1 C161_1 1.492(5) . ?
C132_1 C133_1 1.384(5) . ?
C132_1 H132_1 0.9500 . ?
C133_1 C134_1 1.379(4) . ?
C133_1 C137_1 1.492(5) . ?
C134_1 C135_1 1.384(5) . ?
C135_1 C136_1 1.396(5) . ?
C135_1 H135_1 0.9500 . ?
C136_1 H136_1 0.9500 . ?
C137_1 H13A_1 0.9900 . ?
C137_1 H13B_1 0.9900 . ?
C141_1 C146_1 1.398(5) . ?
C141_1 C142_1 1.400(5) . ?
C142_1 C143_1 1.385(4) . ?
C142_1 H142_1 0.9500 . ?
C143_1 C144_1 1.377(5) . ?
C143_1 C147_1 1.506(4) . ?
C144_1 C145_1 1.388(5) . ?
C145_1 C146_1 1.383(5) . ?
C145_1 H145_1 0.9500 . ?
C146_1 H146_1 0.9500 . ?
C147_1 H14A_1 0.9900 . ?
C147_1 H14B_1 0.9900 . ?
C151_1 C156_1 1.395(5) . ?
C151_1 C152_1 1.405(4) . ?
C152_1 C153_1 1.380(5) . ?
C152_1 H152_1 0.9500 . ?
C153_1 C154_1 1.378(5) . ?
C153_1 C157_1 1.500(5) . ?
C154_1 C155_1 1.386(5) . ?
C155_1 C156_1 1.382(5) . ?
C155_1 H155_1 0.9500 . ?
C156_1 H156_1 0.9500 . ?
C157_1 H15A_1 0.9900 . ?
C157_1 H15B_1 0.9900 . ?
C161_1 C166_1 1.388(4) . ?
C161_1 C162_1 1.403(5) . ?
C162_1 C163_1 1.378(5) . ?
C162_1 H162_1 0.9500 . ?
C163_1 C164_1 1.377(5) . ?
C163_1 C167_1 1.507(5) . ?
C164_1 C165_1 1.384(5) . ?
C165_1 C166_1 1.387(5) . ?
C165_1 H165_1 0.9500 . ?
C166_1 H166_1 0.9500 . ?
C167_1 H16A_1 0.9900 . ?
C167_1 H16B_1 0.9900 . ?
C1_2 C31_2 1.515(4) . ?
C1_2 C11_2 1.517(4) . ?
C1_2 C21_2 1.522(4) . ?
C1_2 H1_2 1.0000 . ?
C2_2 C26_2 1.520(4) . ?
C2_2 C16_2 1.527(4) . ?
C2_2 C36_2 1.534(4) . ?
C2_2 H2_2 1.0000 . ?
C3_2 C41_2 1.511(4) . ?
C3_2 C51_2 1.514(4) . ?
C3_2 C61_2 1.528(4) . ?
C3_2 H3_2 1.0000 . ?
C4_2 C46_2 1.524(4) . ?
C4_2 C56_2 1.527(4) . ?
C4_2 C66_2 1.527(4) . ?
C4_2 H4_2 1.0000 . ?
C11_2 C12_2 1.384(4) . ?
C11_2 C16_2 1.404(4) . ?
C12_2 C13_2 1.387(4) . ?
C12_2 H12_2 0.9500 . ?
C13_2 C14_2 1.394(4) . ?
C13_2 N17_2 1.438(4) . ?
C14_2 C15_2 1.396(4) . ?
C14_2 H14_2 0.9500 . ?
C15_2 C16_2 1.379(4) . ?
C15_2 H15_2 0.9500 . ?
N17_2 C18_2 1.350(4) . ?
N17_2 C117_2 1.469(4) . ?
C18_2 O18_2 1.208(4) . ?
C18_2 O19_2 1.386(4) . ?
O19_2 C114_2 1.395(4) . ?
C21_2 C22_2 1.375(4) . ?
C21_2 C26_2 1.406(4) . ?
C22_2 C23_2 1.392(4) . ?
C22_2 H22_2 0.9500 . ?
C23_2 C24_2 1.382(4) . ?
C23_2 N27_2 1.445(4) . ?
C24_2 C25_2 1.399(5) . ?
C24_2 H24_2 0.9500 . ?
C25_2 C26_2 1.388(4) . ?
C25_2 H25_2 0.9500 . ?
N27_2 C28_2 1.343(4) . ?
N27_2 C127_2 1.471(4) . ?
C28_2 O28_2 1.210(4) . ?
C28_2 O29_2 1.384(4) . ?
O29_2 C124_2 1.392(4) . ?
C31_2 C32_2 1.375(4) . ?
C31_2 C36_2 1.402(4) . ?
C32_2 C33_2 1.388(4) . ?
C32_2 H32_2 0.9500 . ?
C33_2 C34_2 1.396(4) . ?
C33_2 N37_2 1.431(4) . ?
C34_2 C35_2 1.397(5) . ?
C34_2 H34_2 0.9500 . ?
C35_2 C36_2 1.380(4) . ?
C35_2 H35_2 0.9500 . ?
N37_2 C38_2 1.345(4) . ?
N37_2 C137_2 1.476(4) . ?
C38_2 O38_2 1.204(4) . ?
C38_2 O39_2 1.385(4) . ?
O39_2 C134_2 1.398(4) . ?
C41_2 C42_2 1.370(4) . ?
C41_2 C46_2 1.393(4) . ?
C42_2 C43_2 1.396(4) . ?
C42_2 H42_2 0.9500 . ?
C43_2 C44_2 1.390(5) . ?
C43_2 N47_2 1.434(4) . ?
C44_2 C45_2 1.409(5) . ?
C44_2 H44_2 0.9500 . ?
C45_2 C46_2 1.382(4) . ?
C45_2 H45_2 0.9500 . ?
N47_2 C48_2 1.346(5) . ?
N47_2 C147_2 1.488(4) . ?
C48_2 O48_2 1.212(4) . ?
C48_2 O49_2 1.387(4) . ?
O49_2 C144_2 1.402(4) . ?
C51_2 C52_2 1.378(4) . ?
C51_2 C56_2 1.395(4) . ?
C52_2 C53_2 1.387(4) . ?
C52_2 H52_2 0.9500 . ?
C53_2 C54_2 1.382(5) . ?
C53_2 N57_2 1.444(4) . ?
C54_2 C55_2 1.404(5) . ?
C54_2 H54_2 0.9500 . ?
C55_2 C56_2 1.390(4) . ?
C55_2 H55_2 0.9500 . ?
N57_2 C58_2 1.348(4) . ?
N57_2 C157_2 1.473(4) . ?
C58_2 O58_2 1.212(4) . ?
C58_2 O59_2 1.377(4) . ?
O59_2 C154_2 1.391(4) . ?
C61_2 C62_2 1.374(4) . ?
C61_2 C66_2 1.400(4) . ?
C62_2 C63_2 1.394(5) . ?
C62_2 H62_2 0.9500 . ?
C63_2 C64_2 1.381(5) . ?
C63_2 N67_2 1.447(4) . ?
C64_2 C65_2 1.405(5) . ?
C64_2 H64_2 0.9500 . ?
C65_2 C66_2 1.381(5) . ?
C65_2 H65_2 0.9500 . ?
N67_2 C68_2 1.340(4) . ?
N67_2 C167_2 1.473(4) . ?
C68_2 O68_2 1.215(4) . ?
C68_2 O69_2 1.381(4) . ?
O69_2 C164_2 1.403(4) . ?
C111_2 C116_2 1.395(4) . ?
C111_2 C112_2 1.401(4) . ?
C111_2 C141_2 1.491(4) . ?
C112_2 C113_2 1.381(4) . ?
C112_2 H112_2 0.9500 . ?
C113_2 C114_2 1.378(4) . ?
C113_2 C117_2 1.497(4) . ?
C114_2 C115_2 1.391(4) . ?
C115_2 C116_2 1.387(5) . ?
C115_2 H115_2 0.9500 . ?
C116_2 H116_2 0.9500 . ?
C117_2 H11A_2 0.9900 . ?
C117_2 H11B_2 0.9900 . ?
C121_2 C122_2 1.396(5) . ?
C121_2 C126_2 1.404(5) . ?
C121_2 C151_2 1.481(5) . ?
C122_2 C123_2 1.376(5) . ?
C122_2 H122_2 0.9500 . ?
C123_2 C124_2 1.379(5) . ?
C123_2 C127_2 1.504(5) . ?
C124_2 C125_2 1.407(5) . ?
C125_2 C126_2 1.380(5) . ?
C125_2 H125_2 0.9500 . ?
C126_2 H126_2 0.9500 . ?
C127_2 H12A_2 0.9900 . ?
C127_2 H12B_2 0.9900 . ?
C131_2 C132_2 1.395(5) . ?
C131_2 C136_2 1.398(5) . ?
C131_2 C161_2 1.486(5) . ?
C132_2 C133_2 1.393(5) . ?
C132_2 H132_2 0.9500 . ?
C133_2 C134_2 1.373(5) . ?
C133_2 C137_2 1.496(5) . ?
C134_2 C135_2 1.375(5) . ?
C135_2 C136_2 1.376(5) . ?
C135_2 H135_2 0.9500 . ?
C136_2 H136_2 0.9500 . ?
C137_2 H13A_2 0.9900 . ?
C137_2 H13B_2 0.9900 . ?
C141_2 C146_2 1.399(5) . ?
C141_2 C142_2 1.401(5) . ?
C142_2 C143_2 1.382(5) . ?
C142_2 H142_2 0.9500 . ?
C143_2 C144_2 1.375(5) . ?
C143_2 C147_2 1.491(5) . ?
C144_2 C145_2 1.388(5) . ?
C145_2 C146_2 1.390(5) . ?
C145_2 H145_2 0.9500 . ?
C146_2 H146_2 0.9500 . ?
C147_2 H14A_2 0.9900 . ?
C147_2 H14B_2 0.9900 . ?
C151_2 C156_2 1.392(5) . ?
C151_2 C152_2 1.397(5) . ?
C152_2 C153_2 1.391(5) . ?
C152_2 H152_2 0.9500 . ?
C153_2 C154_2 1.378(5) . ?
C153_2 C157_2 1.488(4) . ?
C154_2 C155_2 1.384(5) . ?
C155_2 C156_2 1.381(5) . ?
C155_2 H155_2 0.9500 . ?
C156_2 H156_2 0.9500 . ?
C157_2 H15A_2 0.9900 . ?
C157_2 H15B_2 0.9900 . ?
C161_2 C162_2 1.393(5) . ?
C161_2 C166_2 1.402(5) . ?
C162_2 C163_2 1.389(5) . ?
C162_2 H162_2 0.9500 . ?
C163_2 C164_2 1.378(5) . ?
C163_2 C167_2 1.493(5) . ?
C164_2 C165_2 1.381(5) . ?
C165_2 C166_2 1.376(5) . ?
C165_2 H165_2 0.9500 . ?
C166_2 H166_2 0.9500 . ?
C167_2 H16A_2 0.9900 . ?
C167_2 H16B_2 0.9900 . ?

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
C21_1 C1_1 C31_1 104.7(3) . . ?
C21_1 C1_1 C11_1 104.7(3) . . ?
C31_1 C1_1 C11_1 106.9(2) . . ?
C21_1 C1_1 H1_1 113.2 . . ?
C31_1 C1_1 H1_1 113.2 . . ?
C11_1 C1_1 H1_1 113.2 . . ?
C36_1 C2_1 C26_1 105.2(3) . . ?
C36_1 C2_1 C16_1 106.9(3) . . ?
C26_1 C2_1 C16_1 105.4(3) . . ?
C36_1 C2_1 H2_1 112.9 . . ?
C26_1 C2_1 H2_1 112.9 . . ?
C16_1 C2_1 H2_1 112.9 . . ?
C41_1 C3_1 C51_1 105.1(2) . . ?
C41_1 C3_1 C61_1 105.5(2) . . ?
C51_1 C3_1 C61_1 105.8(2) . . ?
C41_1 C3_1 H3_1 113.2 . . ?
C51_1 C3_1 H3_1 113.2 . . ?
C61_1 C3_1 H3_1 113.2 . . ?
C46_1 C4_1 C56_1 104.1(2) . . ?
C46_1 C4_1 C66_1 105.7(2) . . ?
C56_1 C4_1 C66_1 106.4(3) . . ?
C46_1 C4_1 H4_1 113.3 . . ?
C56_1 C4_1 H4_1 113.3 . . ?
C66_1 C4_1 H4_1 113.3 . . ?
C12_1 C11_1 C16_1 120.7(3) . . ?
C12_1 C11_1 C1_1 125.4(3) . . ?
C16_1 C11_1 C1_1 113.8(3) . . ?
C11_1 C12_1 C13_1 118.8(3) . . ?
C11_1 C12_1 H12_1 120.6 . . ?
C13_1 C12_1 H12_1 120.6 . . ?
C14_1 C13_1 C12_1 121.4(3) . . ?
C14_1 C13_1 N17_1 121.8(3) . . ?
C12_1 C13_1 N17_1 116.8(3) . . ?
C13_1 C14_1 C15_1 119.5(3) . . ?
C13_1 C14_1 H14_1 120.3 . . ?
C15_1 C14_1 H14_1 120.3 . . ?
C16_1 C15_1 C14_1 119.5(3) . . ?
C16_1 C15_1 H15_1 120.2 . . ?
C14_1 C15_1 H15_1 120.2 . . ?
C15_1 C16_1 C11_1 120.1(3) . . ?
C15_1 C16_1 C2_1 127.4(3) . . ?
C11_1 C16_1 C2_1 112.3(3) . . ?
C18_1 N17_1 C13_1 119.4(3) . . ?
C18_1 N17_1 C117_1 120.7(3) . . ?
C13_1 N17_1 C117_1 119.9(3) . . ?
O18_1 C18_1 N17_1 126.8(3) . . ?
O18_1 C18_1 O19_1 118.2(3) . . ?
N17_1 C18_1 O19_1 114.9(3) . . ?
C18_1 O19_1 C114_1 117.8(3) . . ?
C22_1 C21_1 C26_1 120.0(3) . . ?
C22_1 C21_1 C1_1 126.3(3) . . ?
C26_1 C21_1 C1_1 113.7(3) . . ?
C23_1 C22_1 C21_1 118.9(3) . . ?
C23_1 C22_1 H22_1 120.6 . . ?
C21_1 C22_1 H22_1 120.6 . . ?
C22_1 C23_1 C24_1 121.5(3) . . ?
C22_1 C23_1 N27_1 118.5(3) . . ?
C24_1 C23_1 N27_1 120.0(3) . . ?
C23_1 C24_1 C25_1 119.8(3) . . ?
C23_1 C24_1 H24_1 120.1 . . ?
C25_1 C24_1 H24_1 120.1 . . ?
C26_1 C25_1 C24_1 118.7(3) . . ?
C26_1 C25_1 H25_1 120.7 . . ?
C24_1 C25_1 H25_1 120.7 . . ?
C25_1 C26_1 C21_1 121.2(3) . . ?
C25_1 C26_1 C2_1 126.1(3) . . ?
C21_1 C26_1 C2_1 112.8(3) . . ?
C28_1 N27_1 C23_1 118.5(3) . . ?
C28_1 N27_1 C127_1 122.7(3) . . ?
C23_1 N27_1 C127_1 118.0(3) . . ?
O28_1 C28_1 N27_1 125.8(3) . . ?
O28_1 C28_1 O29_1 117.9(3) . . ?
N27_1 C28_1 O29_1 116.3(3) . . ?
C28_1 O29_1 C124_1 118.5(3) . . ?
C32_1 C31_1 C36_1 120.7(3) . . ?
C32_1 C31_1 C1_1 126.3(3) . . ?
C36_1 C31_1 C1_1 112.9(3) . . ?
C31_1 C32_1 C33_1 118.6(3) . . ?
C31_1 C32_1 H32_1 120.7 . . ?
C33_1 C32_1 H32_1 120.7 . . ?
C34_1 C33_1 C32_1 121.5(3) . . ?
C34_1 C33_1 N37_1 121.0(3) . . ?
C32_1 C33_1 N37_1 117.1(3) . . ?
C33_1 C34_1 C35_1 119.8(3) . . ?
C33_1 C34_1 H34_1 120.1 . . ?
C35_1 C34_1 H34_1 120.1 . . ?
C36_1 C35_1 C34_1 119.7(3) . . ?
C36_1 C35_1 H35_1 120.1 . . ?
C34_1 C35_1 H35_1 120.1 . . ?
C35_1 C36_1 C31_1 119.7(3) . . ?
C35_1 C36_1 C2_1 127.1(3) . . ?
C31_1 C36_1 C2_1 113.1(3) . . ?
C38_1 N37_1 C33_1 120.9(3) . . ?
C38_1 N37_1 C137_1 121.6(3) . . ?
C33_1 N37_1 C137_1 117.5(3) . . ?
O38_1 C38_1 N37_1 127.3(3) . . ?
O38_1 C38_1 O39_1 117.4(3) . . ?
N37_1 C38_1 O39_1 115.3(3) . . ?
C38_1 O39_1 C134_1 117.7(2) . . ?
C42_1 C41_1 C46_1 120.4(3) . . ?
C42_1 C41_1 C3_1 126.7(3) . . ?
C46_1 C41_1 C3_1 112.9(3) . . ?
C41_1 C42_1 C43_1 118.8(3) . . ?
C41_1 C42_1 H42_1 120.6 . . ?
C43_1 C42_1 H42_1 120.6 . . ?
C44_1 C43_1 C42_1 120.8(3) . . ?
C44_1 C43_1 N47_1 119.7(3) . . ?
C42_1 C43_1 N47_1 119.5(3) . . ?
C45_1 C44_1 C43_1 120.5(3) . . ?
C45_1 C44_1 H44_1 119.8 . . ?
C43_1 C44_1 H44_1 119.8 . . ?
C46_1 C45_1 C44_1 119.1(3) . . ?
C46_1 C45_1 H45_1 120.5 . . ?
C44_1 C45_1 H45_1 120.5 . . ?
C45_1 C46_1 C41_1 120.4(3) . . ?
C45_1 C46_1 C4_1 125.9(3) . . ?
C41_1 C46_1 C4_1 113.7(3) . . ?
C48_1 N47_1 C43_1 118.5(3) . . ?
C48_1 N47_1 C147_1 122.7(3) . . ?
C43_1 N47_1 C147_1 116.8(3) . . ?
O48_1 C48_1 N47_1 125.5(3) . . ?
O48_1 C48_1 O49_1 117.6(3) . . ?
N47_1 C48_1 O49_1 116.9(3) . . ?
C48_1 O49_1 C144_1 119.0(3) . . ?
C52_1 C51_1 C56_1 120.6(3) . . ?
C52_1 C51_1 C3_1 125.6(3) . . ?
C56_1 C51_1 C3_1 113.8(3) . . ?
C51_1 C52_1 C53_1 118.7(3) . . ?
C51_1 C52_1 H52_1 120.7 . . ?
C53_1 C52_1 H52_1 120.7 . . ?
C54_1 C53_1 C52_1 121.0(3) . . ?
C54_1 C53_1 N57_1 121.6(3) . . ?
C52_1 C53_1 N57_1 117.4(3) . . ?
C53_1 C54_1 C55_1 120.0(3) . . ?
C53_1 C54_1 H54_1 120.0 . . ?
C55_1 C54_1 H54_1 120.0 . . ?
C56_1 C55_1 C54_1 119.4(3) . . ?
C56_1 C55_1 H55_1 120.3 . . ?
C54_1 C55_1 H55_1 120.3 . . ?
C55_1 C56_1 C51_1 120.3(3) . . ?
C55_1 C56_1 C4_1 127.0(3) . . ?
C51_1 C56_1 C4_1 112.6(3) . . ?
C58_1 N57_1 C53_1 118.5(3) . . ?
C58_1 N57_1 C157_1 120.0(3) . . ?
C53_1 N57_1 C157_1 119.3(3) . . ?
O58_1 C58_1 N57_1 126.0(3) . . ?
O58_1 C58_1 O59_1 118.6(3) . . ?
N57_1 C58_1 O59_1 115.5(3) . . ?
C58_1 O59_1 C154_1 115.8(3) . . ?
C62_1 C61_1 C66_1 120.7(3) . . ?
C62_1 C61_1 C3_1 125.8(3) . . ?
C66_1 C61_1 C3_1 113.6(3) . . ?
C61_1 C62_1 C63_1 118.9(3) . . ?
C61_1 C62_1 H62_1 120.6 . . ?
C63_1 C62_1 H62_1 120.6 . . ?
C64_1 C63_1 C62_1 121.1(3) . . ?
C64_1 C63_1 N67_1 121.5(3) . . ?
C62_1 C63_1 N67_1 117.4(3) . . ?
C63_1 C64_1 C65_1 119.2(3) . . ?
C63_1 C64_1 H64_1 120.4 . . ?
C65_1 C64_1 H64_1 120.4 . . ?
C66_1 C65_1 C64_1 120.1(3) . . ?
C66_1 C65_1 H65_1 119.9 . . ?
C64_1 C65_1 H65_1 119.9 . . ?
C65_1 C66_1 C61_1 120.0(3) . . ?
C65_1 C66_1 C4_1 126.7(3) . . ?
C61_1 C66_1 C4_1 113.1(3) . . ?
C68_1 N67_1 C63_1 118.1(3) . . ?
C68_1 N67_1 C167_1 123.2(3) . . ?
C63_1 N67_1 C167_1 118.5(3) . . ?
O68_1 C68_1 N67_1 126.5(3) . . ?
O68_1 C68_1 O69_1 117.7(3) . . ?
N67_1 C68_1 O69_1 115.8(3) . . ?
C68_1 O69_1 C164_1 118.4(3) . . ?
C116_1 C111_1 C112_1 119.2(3) . . ?
C116_1 C111_1 C141_1 122.0(3) . . ?
C112_1 C111_1 C141_1 118.7(3) . . ?
C113_1 C112_1 C111_1 120.2(3) . . ?
C113_1 C112_1 H112_1 119.9 . . ?
C111_1 C112_1 H112_1 119.9 . . ?
C114_1 C113_1 C112_1 118.8(3) . . ?
C114_1 C113_1 C117_1 115.9(3) . . ?
C112_1 C113_1 C117_1 125.0(3) . . ?
C113_1 C114_1 C115_1 122.9(3) . . ?
C113_1 C114_1 O19_1 118.9(3) . . ?
C115_1 C114_1 O19_1 118.2(3) . . ?
C114_1 C115_1 C116_1 117.5(3) . . ?
C114_1 C115_1 H115_1 121.2 . . ?
C116_1 C115_1 H115_1 121.2 . . ?
C111_1 C116_1 C115_1 121.3(3) . . ?
C111_1 C116_1 H116_1 119.3 . . ?
C115_1 C116_1 H116_1 119.3 . . ?
N17_1 C117_1 C113_1 108.4(3) . . ?
N17_1 C117_1 H11A_1 110.0 . . ?
C113_1 C117_1 H11A_1 110.0 . . ?
N17_1 C117_1 H11B_1 110.0 . . ?
C113_1 C117_1 H11B_1 110.0 . . ?
H11A_1 C117_1 H11B_1 108.4 . . ?
C126_1 C121_1 C122_1 118.3(3) . . ?
C126_1 C121_1 C151_1 120.3(3) . . ?
C122_1 C121_1 C151_1 121.4(3) . . ?
C123_1 C122_1 C121_1 121.2(3) . . ?
C123_1 C122_1 H122_1 119.4 . . ?
C121_1 C122_1 H122_1 119.4 . . ?
C124_1 C123_1 C122_1 118.3(3) . . ?
C124_1 C123_1 C127_1 116.7(3) . . ?
C122_1 C123_1 C127_1 125.0(3) . . ?
C123_1 C124_1 C125_1 122.7(3) . . ?
C123_1 C124_1 O29_1 120.3(3) . . ?
C125_1 C124_1 O29_1 117.0(3) . . ?
C124_1 C125_1 C126_1 117.6(3) . . ?
C124_1 C125_1 H125_1 121.2 . . ?
C126_1 C125_1 H125_1 121.2 . . ?
C121_1 C126_1 C125_1 121.8(3) . . ?
C121_1 C126_1 H126_1 119.1 . . ?
C125_1 C126_1 H126_1 119.1 . . ?
N27_1 C127_1 C123_1 109.5(3) . . ?
N27_1 C127_1 H12A_1 109.8 . . ?
C123_1 C127_1 H12A_1 109.8 . . ?
N27_1 C127_1 H12B_1 109.8 . . ?
C123_1 C127_1 H12B_1 109.8 . . ?
H12A_1 C127_1 H12B_1 108.2 . . ?
C136_1 C131_1 C132_1 118.6(3) . . ?
C136_1 C131_1 C161_1 120.9(3) . . ?
C132_1 C131_1 C161_1 120.4(3) . . ?
C133_1 C132_1 C131_1 120.9(3) . . ?
C133_1 C132_1 H132_1 119.6 . . ?
C131_1 C132_1 H132_1 119.6 . . ?
C134_1 C133_1 C132_1 119.2(3) . . ?
C134_1 C133_1 C137_1 115.7(3) . . ?
C132_1 C133_1 C137_1 125.1(3) . . ?
C133_1 C134_1 C135_1 121.7(3) . . ?
C133_1 C134_1 O39_1 119.9(3) . . ?
C135_1 C134_1 O39_1 118.4(3) . . ?
C134_1 C135_1 C136_1 118.7(3) . . ?
C134_1 C135_1 H135_1 120.7 . . ?
C136_1 C135_1 H135_1 120.7 . . ?
C131_1 C136_1 C135_1 120.9(3) . . ?
C131_1 C136_1 H136_1 119.6 . . ?
C135_1 C136_1 H136_1 119.6 . . ?
N37_1 C137_1 C133_1 108.9(3) . . ?
N37_1 C137_1 H13A_1 109.9 . . ?
C133_1 C137_1 H13A_1 109.9 . . ?
N37_1 C137_1 H13B_1 109.9 . . ?
C133_1 C137_1 H13B_1 109.9 . . ?
H13A_1 C137_1 H13B_1 108.3 . . ?
C146_1 C141_1 C142_1 118.6(3) . . ?
C146_1 C141_1 C111_1 120.6(3) . . ?
C142_1 C141_1 C111_1 120.7(3) . . ?
C143_1 C142_1 C141_1 120.8(3) . . ?
C143_1 C142_1 H142_1 119.6 . . ?
C141_1 C142_1 H142_1 119.6 . . ?
C144_1 C143_1 C142_1 118.9(3) . . ?
C144_1 C143_1 C147_1 116.9(3) . . ?
C142_1 C143_1 C147_1 124.3(3) . . ?
C143_1 C144_1 C145_1 122.3(3) . . ?
C143_1 C144_1 O49_1 121.0(3) . . ?
C145_1 C144_1 O49_1 116.8(3) . . ?
C146_1 C145_1 C144_1 118.3(3) . . ?
C146_1 C145_1 H145_1 120.9 . . ?
C144_1 C145_1 H145_1 120.9 . . ?
C145_1 C146_1 C141_1 121.3(3) . . ?
C145_1 C146_1 H146_1 119.4 . . ?
C141_1 C146_1 H146_1 119.4 . . ?
N47_1 C147_1 C143_1 109.6(3) . . ?
N47_1 C147_1 H14A_1 109.7 . . ?
C143_1 C147_1 H14A_1 109.7 . . ?
N47_1 C147_1 H14B_1 109.7 . . ?
C143_1 C147_1 H14B_1 109.7 . . ?
H14A_1 C147_1 H14B_1 108.2 . . ?
C156_1 C151_1 C152_1 118.8(3) . . ?
C156_1 C151_1 C121_1 121.5(3) . . ?
C152_1 C151_1 C121_1 119.6(3) . . ?
C153_1 C152_1 C151_1 120.4(3) . . ?
C153_1 C152_1 H152_1 119.8 . . ?
C151_1 C152_1 H152_1 119.8 . . ?
C154_1 C153_1 C152_1 119.1(3) . . ?
C154_1 C153_1 C157_1 114.5(3) . . ?
C152_1 C153_1 C157_1 126.2(3) . . ?
C153_1 C154_1 C155_1 122.3(3) . . ?
C153_1 C154_1 O59_1 119.0(3) . . ?
C155_1 C154_1 O59_1 118.7(3) . . ?
C156_1 C155_1 C154_1 118.2(3) . . ?
C156_1 C155_1 H155_1 120.9 . . ?
C154_1 C155_1 H155_1 120.9 . . ?
C155_1 C156_1 C151_1 121.2(3) . . ?
C155_1 C156_1 H156_1 119.4 . . ?
C151_1 C156_1 H156_1 119.4 . . ?
N57_1 C157_1 C153_1 109.2(3) . . ?
N57_1 C157_1 H15A_1 109.8 . . ?
C153_1 C157_1 H15A_1 109.8 . . ?
N57_1 C157_1 H15B_1 109.8 . . ?
C153_1 C157_1 H15B_1 109.8 . . ?
H15A_1 C157_1 H15B_1 108.3 . . ?
C166_1 C161_1 C162_1 118.3(3) . . ?
C166_1 C161_1 C131_1 122.0(3) . . ?
C162_1 C161_1 C131_1 119.7(3) . . ?
C163_1 C162_1 C161_1 121.0(3) . . ?
C163_1 C162_1 H162_1 119.5 . . ?
C161_1 C162_1 H162_1 119.5 . . ?
C164_1 C163_1 C162_1 118.7(3) . . ?
C164_1 C163_1 C167_1 117.2(3) . . ?
C162_1 C163_1 C167_1 124.1(3) . . ?
C163_1 C164_1 C165_1 122.5(3) . . ?
C163_1 C164_1 O69_1 119.7(3) . . ?
C165_1 C164_1 O69_1 117.8(3) . . ?
C164_1 C165_1 C166_1 117.9(3) . . ?
C164_1 C165_1 H165_1 121.1 . . ?
C166_1 C165_1 H165_1 121.1 . . ?
C165_1 C166_1 C161_1 121.6(3) . . ?
C165_1 C166_1 H166_1 119.2 . . ?
C161_1 C166_1 H166_1 119.2 . . ?
N67_1 C167_1 C163_1 108.3(3) . . ?
N67_1 C167_1 H16A_1 110.0 . . ?
C163_1 C167_1 H16A_1 110.0 . . ?
N67_1 C167_1 H16B_1 110.0 . . ?
C163_1 C167_1 H16B_1 110.0 . . ?
H16A_1 C167_1 H16B_1 108.4 . . ?
C31_2 C1_2 C11_2 104.3(2) . . ?
C31_2 C1_2 C21_2 106.4(2) . . ?
C11_2 C1_2 C21_2 106.4(2) . . ?
C31_2 C1_2 H1_2 113.0 . . ?
C11_2 C1_2 H1_2 113.0 . . ?
C21_2 C1_2 H1_2 113.0 . . ?
C26_2 C2_2 C16_2 106.8(2) . . ?
C26_2 C2_2 C36_2 106.3(2) . . ?
C16_2 C2_2 C36_2 104.1(2) . . ?
C26_2 C2_2 H2_2 113.0 . . ?
C16_2 C2_2 H2_2 113.0 . . ?
C36_2 C2_2 H2_2 113.0 . . ?
C41_2 C3_2 C51_2 106.4(2) . . ?
C41_2 C3_2 C61_2 104.8(2) . . ?
C51_2 C3_2 C61_2 106.0(3) . . ?
C41_2 C3_2 H3_2 113.0 . . ?
C51_2 C3_2 H3_2 113.0 . . ?
C61_2 C3_2 H3_2 113.0 . . ?
C46_2 C4_2 C56_2 106.0(3) . . ?
C46_2 C4_2 C66_2 104.3(3) . . ?
C56_2 C4_2 C66_2 105.6(3) . . ?
C46_2 C4_2 H4_2 113.4 . . ?
C56_2 C4_2 H4_2 113.4 . . ?
C66_2 C4_2 H4_2 113.4 . . ?
C12_2 C11_2 C16_2 121.0(3) . . ?
C12_2 C11_2 C1_2 125.2(3) . . ?
C16_2 C11_2 C1_2 113.7(3) . . ?
C11_2 C12_2 C13_2 118.5(3) . . ?
C11_2 C12_2 H12_2 120.7 . . ?
C13_2 C12_2 H12_2 120.7 . . ?
C12_2 C13_2 C14_2 121.5(3) . . ?
C12_2 C13_2 N17_2 117.3(3) . . ?
C14_2 C13_2 N17_2 121.2(3) . . ?
C13_2 C14_2 C15_2 119.2(3) . . ?
C13_2 C14_2 H14_2 120.4 . . ?
C15_2 C14_2 H14_2 120.4 . . ?
C16_2 C15_2 C14_2 120.1(3) . . ?
C16_2 C15_2 H15_2 119.9 . . ?
C14_2 C15_2 H15_2 119.9 . . ?
C15_2 C16_2 C11_2 119.7(3) . . ?
C15_2 C16_2 C2_2 128.0(3) . . ?
C11_2 C16_2 C2_2 112.3(3) . . ?
C18_2 N17_2 C13_2 119.0(3) . . ?
C18_2 N17_2 C117_2 123.3(3) . . ?
C13_2 N17_2 C117_2 117.7(2) . . ?
O18_2 C18_2 N17_2 127.0(3) . . ?
O18_2 C18_2 O19_2 117.6(3) . . ?
N17_2 C18_2 O19_2 115.4(3) . . ?
C18_2 O19_2 C114_2 118.2(2) . . ?
C22_2 C21_2 C26_2 120.3(3) . . ?
C22_2 C21_2 C1_2 126.4(3) . . ?
C26_2 C21_2 C1_2 113.3(3) . . ?
C21_2 C22_2 C23_2 119.2(3) . . ?
C21_2 C22_2 H22_2 120.4 . . ?
C23_2 C22_2 H22_2 120.4 . . ?
C24_2 C23_2 C22_2 121.6(3) . . ?
C24_2 C23_2 N27_2 122.0(3) . . ?
C22_2 C23_2 N27_2 116.4(3) . . ?
C23_2 C24_2 C25_2 119.1(3) . . ?
C23_2 C24_2 H24_2 120.5 . . ?
C25_2 C24_2 H24_2 120.5 . . ?
C26_2 C25_2 C24_2 119.9(3) . . ?
C26_2 C25_2 H25_2 120.0 . . ?
C24_2 C25_2 H25_2 120.0 . . ?
C25_2 C26_2 C21_2 119.9(3) . . ?
C25_2 C26_2 C2_2 127.4(3) . . ?
C21_2 C26_2 C2_2 112.7(3) . . ?
C28_2 N27_2 C23_2 120.2(3) . . ?
C28_2 N27_2 C127_2 122.6(3) . . ?
C23_2 N27_2 C127_2 117.1(3) . . ?
O28_2 C28_2 N27_2 125.9(3) . . ?
O28_2 C28_2 O29_2 118.0(3) . . ?
N27_2 C28_2 O29_2 116.1(3) . . ?
C28_2 O29_2 C124_2 118.5(3) . . ?
C32_2 C31_2 C36_2 120.6(3) . . ?
C32_2 C31_2 C1_2 126.2(3) . . ?
C36_2 C31_2 C1_2 113.1(3) . . ?
C31_2 C32_2 C33_2 119.5(3) . . ?
C31_2 C32_2 H32_2 120.3 . . ?
C33_2 C32_2 H32_2 120.3 . . ?
C32_2 C33_2 C34_2 120.4(3) . . ?
C32_2 C33_2 N37_2 118.6(3) . . ?
C34_2 C33_2 N37_2 120.8(3) . . ?
C33_2 C34_2 C35_2 119.8(3) . . ?
C33_2 C34_2 H34_2 120.1 . . ?
C35_2 C34_2 H34_2 120.1 . . ?
C36_2 C35_2 C34_2 119.5(3) . . ?
C36_2 C35_2 H35_2 120.2 . . ?
C34_2 C35_2 H35_2 120.2 . . ?
C35_2 C36_2 C31_2 120.1(3) . . ?
C35_2 C36_2 C2_2 127.0(3) . . ?
C31_2 C36_2 C2_2 112.9(3) . . ?
C38_2 N37_2 C33_2 119.6(3) . . ?
C38_2 N37_2 C137_2 122.0(3) . . ?
C33_2 N37_2 C137_2 118.3(3) . . ?
O38_2 C38_2 N37_2 126.5(3) . . ?
O38_2 C38_2 O39_2 118.2(3) . . ?
N37_2 C38_2 O39_2 115.3(3) . . ?
C38_2 O39_2 C134_2 116.3(3) . . ?
C42_2 C41_2 C46_2 121.9(3) . . ?
C42_2 C41_2 C3_2 125.2(3) . . ?
C46_2 C41_2 C3_2 112.9(3) . . ?
C41_2 C42_2 C43_2 118.6(3) . . ?
C41_2 C42_2 H42_2 120.7 . . ?
C43_2 C42_2 H42_2 120.7 . . ?
C44_2 C43_2 C42_2 120.4(3) . . ?
C44_2 C43_2 N47_2 122.0(3) . . ?
C42_2 C43_2 N47_2 117.5(3) . . ?
C43_2 C44_2 C45_2 120.1(3) . . ?
C43_2 C44_2 H44_2 120.0 . . ?
C45_2 C44_2 H44_2 120.0 . . ?
C46_2 C45_2 C44_2 119.0(3) . . ?
C46_2 C45_2 H45_2 120.5 . . ?
C44_2 C45_2 H45_2 120.5 . . ?
C45_2 C46_2 C41_2 119.7(3) . . ?
C45_2 C46_2 C4_2 126.4(3) . . ?
C41_2 C46_2 C4_2 113.7(3) . . ?
C48_2 N47_2 C43_2 120.2(3) . . ?
C48_2 N47_2 C147_2 121.9(3) . . ?
C43_2 N47_2 C147_2 117.9(3) . . ?
O48_2 C48_2 N47_2 125.9(4) . . ?
O48_2 C48_2 O49_2 117.7(3) . . ?
N47_2 C48_2 O49_2 116.4(3) . . ?
C48_2 O49_2 C144_2 118.2(3) . . ?
C52_2 C51_2 C56_2 120.9(3) . . ?
C52_2 C51_2 C3_2 125.8(3) . . ?
C56_2 C51_2 C3_2 113.3(3) . . ?
C51_2 C52_2 C53_2 119.4(3) . . ?
C51_2 C52_2 H52_2 120.3 . . ?
C53_2 C52_2 H52_2 120.3 . . ?
C54_2 C53_2 C52_2 120.5(3) . . ?
C54_2 C53_2 N57_2 122.1(3) . . ?
C52_2 C53_2 N57_2 117.3(3) . . ?
C53_2 C54_2 C55_2 120.1(3) . . ?
C53_2 C54_2 H54_2 120.0 . . ?
C55_2 C54_2 H54_2 120.0 . . ?
C56_2 C55_2 C54_2 119.3(3) . . ?
C56_2 C55_2 H55_2 120.3 . . ?
C54_2 C55_2 H55_2 120.3 . . ?
C55_2 C56_2 C51_2 119.6(3) . . ?
C55_2 C56_2 C4_2 127.2(3) . . ?
C51_2 C56_2 C4_2 113.2(3) . . ?
C58_2 N57_2 C53_2 118.8(3) . . ?
C58_2 N57_2 C157_2 124.4(3) . . ?
C53_2 N57_2 C157_2 116.8(3) . . ?
O58_2 C58_2 N57_2 125.5(3) . . ?
O58_2 C58_2 O59_2 117.7(3) . . ?
N57_2 C58_2 O59_2 116.8(3) . . ?
C58_2 O59_2 C154_2 120.5(3) . . ?
C62_2 C61_2 C66_2 120.8(3) . . ?
C62_2 C61_2 C3_2 125.9(3) . . ?
C66_2 C61_2 C3_2 113.2(3) . . ?
C61_2 C62_2 C63_2 118.9(3) . . ?
C61_2 C62_2 H62_2 120.6 . . ?
C63_2 C62_2 H62_2 120.6 . . ?
C64_2 C63_2 C62_2 121.5(3) . . ?
C64_2 C63_2 N67_2 122.3(3) . . ?
C62_2 C63_2 N67_2 116.1(3) . . ?
C63_2 C64_2 C65_2 119.0(3) . . ?
C63_2 C64_2 H64_2 120.5 . . ?
C65_2 C64_2 H64_2 120.5 . . ?
C66_2 C65_2 C64_2 120.0(3) . . ?
C66_2 C65_2 H65_2 120.0 . . ?
C64_2 C65_2 H65_2 120.0 . . ?
C65_2 C66_2 C61_2 119.8(3) . . ?
C65_2 C66_2 C4_2 127.3(3) . . ?
C61_2 C66_2 C4_2 112.8(3) . . ?
C68_2 N67_2 C63_2 117.7(3) . . ?
C68_2 N67_2 C167_2 122.4(3) . . ?
C63_2 N67_2 C167_2 118.8(3) . . ?
O68_2 C68_2 N67_2 125.1(3) . . ?
O68_2 C68_2 O69_2 118.0(3) . . ?
N67_2 C68_2 O69_2 116.9(3) . . ?
C68_2 O69_2 C164_2 117.8(3) . . ?
C116_2 C111_2 C112_2 118.2(3) . . ?
C116_2 C111_2 C141_2 121.0(3) . . ?
C112_2 C111_2 C141_2 120.8(3) . . ?
C113_2 C112_2 C111_2 121.1(3) . . ?
C113_2 C112_2 H112_2 119.5 . . ?
C111_2 C112_2 H112_2 119.5 . . ?
C114_2 C113_2 C112_2 118.9(3) . . ?
C114_2 C113_2 C117_2 116.5(3) . . ?
C112_2 C113_2 C117_2 124.6(3) . . ?
C113_2 C114_2 C115_2 122.3(3) . . ?
C113_2 C114_2 O19_2 120.5(3) . . ?
C115_2 C114_2 O19_2 117.2(3) . . ?
C116_2 C115_2 C114_2 117.7(3) . . ?
C116_2 C115_2 H115_2 121.2 . . ?
C114_2 C115_2 H115_2 121.2 . . ?
C115_2 C116_2 C111_2 121.9(3) . . ?
C115_2 C116_2 H116_2 119.1 . . ?
C111_2 C116_2 H116_2 119.1 . . ?
N17_2 C117_2 C113_2 109.3(3) . . ?
N17_2 C117_2 H11A_2 109.8 . . ?
C113_2 C117_2 H11A_2 109.8 . . ?
N17_2 C117_2 H11B_2 109.8 . . ?
C113_2 C117_2 H11B_2 109.8 . . ?
H11A_2 C117_2 H11B_2 108.3 . . ?
C122_2 C121_2 C126_2 118.0(3) . . ?
C122_2 C121_2 C151_2 119.4(3) . . ?
C126_2 C121_2 C151_2 122.4(3) . . ?
C123_2 C122_2 C121_2 121.9(3) . . ?
C123_2 C122_2 H122_2 119.1 . . ?
C121_2 C122_2 H122_2 119.1 . . ?
C122_2 C123_2 C124_2 118.9(3) . . ?
C122_2 C123_2 C127_2 124.3(3) . . ?
C124_2 C123_2 C127_2 116.8(3) . . ?
C123_2 C124_2 O29_2 119.9(3) . . ?
C123_2 C124_2 C125_2 121.5(3) . . ?
O29_2 C124_2 C125_2 118.6(3) . . ?
C126_2 C125_2 C124_2 118.3(3) . . ?
C126_2 C125_2 H125_2 120.8 . . ?
C124_2 C125_2 H125_2 120.8 . . ?
C125_2 C126_2 C121_2 121.4(3) . . ?
C125_2 C126_2 H126_2 119.3 . . ?
C121_2 C126_2 H126_2 119.3 . . ?
N27_2 C127_2 C123_2 109.2(3) . . ?
N27_2 C127_2 H12A_2 109.8 . . ?
C123_2 C127_2 H12A_2 109.8 . . ?
N27_2 C127_2 H12B_2 109.8 . . ?
C123_2 C127_2 H12B_2 109.8 . . ?
H12A_2 C127_2 H12B_2 108.3 . . ?
C132_2 C131_2 C136_2 118.6(3) . . ?
C132_2 C131_2 C161_2 123.1(3) . . ?
C136_2 C131_2 C161_2 118.3(3) . . ?
C133_2 C132_2 C131_2 120.0(4) . . ?
C133_2 C132_2 H132_2 120.0 . . ?
C131_2 C132_2 H132_2 120.0 . . ?
C134_2 C133_2 C132_2 119.0(3) . . ?
C134_2 C133_2 C137_2 116.3(3) . . ?
C132_2 C133_2 C137_2 124.6(4) . . ?
C133_2 C134_2 C135_2 122.6(4) . . ?
C133_2 C134_2 O39_2 119.2(3) . . ?
C135_2 C134_2 O39_2 118.3(4) . . ?
C134_2 C135_2 C136_2 118.0(4) . . ?
C134_2 C135_2 H135_2 121.0 . . ?
C136_2 C135_2 H135_2 121.0 . . ?
C135_2 C136_2 C131_2 121.7(4) . . ?
C135_2 C136_2 H136_2 119.1 . . ?
C131_2 C136_2 H136_2 119.2 . . ?
N37_2 C137_2 C133_2 108.6(3) . . ?
N37_2 C137_2 H13A_2 110.0 . . ?
C133_2 C137_2 H13A_2 110.0 . . ?
N37_2 C137_2 H13B_2 110.0 . . ?
C133_2 C137_2 H13B_2 110.0 . . ?
H13A_2 C137_2 H13B_2 108.3 . . ?
C146_2 C141_2 C142_2 118.7(3) . . ?
C146_2 C141_2 C111_2 121.3(3) . . ?
C142_2 C141_2 C111_2 120.1(3) . . ?
C143_2 C142_2 C141_2 120.5(3) . . ?
C143_2 C142_2 H142_2 119.7 . . ?
C141_2 C142_2 H142_2 119.7 . . ?
C144_2 C143_2 C142_2 119.3(3) . . ?
C144_2 C143_2 C147_2 117.0(3) . . ?
C142_2 C143_2 C147_2 123.8(3) . . ?
C143_2 C144_2 C145_2 122.3(3) . . ?
C143_2 C144_2 O49_2 120.0(3) . . ?
C145_2 C144_2 O49_2 117.7(3) . . ?
C144_2 C145_2 C146_2 118.0(3) . . ?
C144_2 C145_2 H145_2 121.0 . . ?
C146_2 C145_2 H145_2 121.0 . . ?
C145_2 C146_2 C141_2 121.2(3) . . ?
C145_2 C146_2 H146_2 119.4 . . ?
C141_2 C146_2 H146_2 119.4 . . ?
N47_2 C147_2 C143_2 108.9(3) . . ?
N47_2 C147_2 H14A_2 109.9 . . ?
C143_2 C147_2 H14A_2 109.9 . . ?
N47_2 C147_2 H14B_2 109.9 . . ?
C143_2 C147_2 H14B_2 109.9 . . ?
H14A_2 C147_2 H14B_2 108.3 . . ?
C156_2 C151_2 C152_2 118.1(3) . . ?
C156_2 C151_2 C121_2 121.1(3) . . ?
C152_2 C151_2 C121_2 120.7(3) . . ?
C153_2 C152_2 C151_2 121.5(3) . . ?
C153_2 C152_2 H152_2 119.3 . . ?
C151_2 C152_2 H152_2 119.3 . . ?
C154_2 C153_2 C152_2 118.5(3) . . ?
C154_2 C153_2 C157_2 118.9(3) . . ?
C152_2 C153_2 C157_2 122.6(3) . . ?
C153_2 C154_2 C155_2 121.5(3) . . ?
C153_2 C154_2 O59_2 120.4(3) . . ?
C155_2 C154_2 O59_2 118.0(3) . . ?
C156_2 C155_2 C154_2 119.2(3) . . ?
C156_2 C155_2 H155_2 120.4 . . ?
C154_2 C155_2 H155_2 120.4 . . ?
C155_2 C156_2 C151_2 121.2(3) . . ?
C155_2 C156_2 H156_2 119.4 . . ?
C151_2 C156_2 H156_2 119.4 . . ?
N57_2 C157_2 C153_2 110.6(3) . . ?
N57_2 C157_2 H15A_2 109.5 . . ?
C153_2 C157_2 H15A_2 109.5 . . ?
N57_2 C157_2 H15B_2 109.5 . . ?
C153_2 C157_2 H15B_2 109.5 . . ?
H15A_2 C157_2 H15B_2 108.1 . . ?
C162_2 C161_2 C166_2 117.8(3) . . ?
C162_2 C161_2 C131_2 120.0(3) . . ?
C166_2 C161_2 C131_2 122.2(3) . . ?
C163_2 C162_2 C161_2 121.6(3) . . ?
C163_2 C162_2 H162_2 119.2 . . ?
C161_2 C162_2 H162_2 119.2 . . ?
C164_2 C163_2 C162_2 117.9(3) . . ?
C164_2 C163_2 C167_2 117.7(3) . . ?
C162_2 C163_2 C167_2 124.4(3) . . ?
C163_2 C164_2 C165_2 122.7(3) . . ?
C163_2 C164_2 O69_2 119.2(3) . . ?
C165_2 C164_2 O69_2 118.1(3) . . ?
C166_2 C165_2 C164_2 118.1(3) . . ?
C166_2 C165_2 H165_2 121.0 . . ?
C164_2 C165_2 H165_2 121.0 . . ?
C165_2 C166_2 C161_2 121.8(4) . . ?
C165_2 C166_2 H166_2 119.1 . . ?
C161_2 C166_2 H166_2 119.1 . . ?
N67_2 C167_2 C163_2 109.3(3) . . ?
N67_2 C167_2 H16A_2 109.8 . . ?
C163_2 C167_2 H16A_2 109.8 . . ?
N67_2 C167_2 H16B_2 109.8 . . ?
C163_2 C167_2 H16B_2 109.8 . . ?
H16A_2 C167_2 H16B_2 108.3 . . ?

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
C21_1 C1_1 C11_1 C12_1 119.7(3) . . . . ?
C31_1 C1_1 C11_1 C12_1 -129.6(3) . . . . ?
C21_1 C1_1 C11_1 C16_1 -56.5(3) . . . . ?
C31_1 C1_1 C11_1 C16_1 54.2(4) . . . . ?
C16_1 C11_1 C12_1 C13_1 1.6(5) . . . . ?
C1_1 C11_1 C12_1 C13_1 -174.4(3) . . . . ?
C11_1 C12_1 C13_1 C14_1 -1.5(5) . . . . ?
C11_1 C12_1 C13_1 N17_1 176.9(3) . . . . ?
C12_1 C13_1 C14_1 C15_1 0.9(5) . . . . ?
N17_1 C13_1 C14_1 C15_1 -177.5(3) . . . . ?
C13_1 C14_1 C15_1 C16_1 -0.3(5) . . . . ?
C14_1 C15_1 C16_1 C11_1 0.3(5) . . . . ?
C14_1 C15_1 C16_1 C2_1 174.0(3) . . . . ?
C12_1 C11_1 C16_1 C15_1 -1.0(5) . . . . ?
C1_1 C11_1 C16_1 C15_1 175.4(3) . . . . ?
C12_1 C11_1 C16_1 C2_1 -175.6(3) . . . . ?
C1_1 C11_1 C16_1 C2_1 0.9(4) . . . . ?
C36_1 C2_1 C16_1 C15_1 130.1(3) . . . . ?
C26_1 C2_1 C16_1 C15_1 -118.4(4) . . . . ?
C36_1 C2_1 C16_1 C11_1 -55.9(4) . . . . ?
C26_1 C2_1 C16_1 C11_1 55.6(3) . . . . ?
C14_1 C13_1 N17_1 C18_1 64.2(5) . . . . ?
C12_1 C13_1 N17_1 C18_1 -114.2(4) . . . . ?
C14_1 C13_1 N17_1 C117_1 -117.4(4) . . . . ?
C12_1 C13_1 N17_1 C117_1 64.2(4) . . . . ?
C13_1 N17_1 C18_1 O18_1 -13.7(6) . . . . ?
C117_1 N17_1 C18_1 O18_1 167.9(4) . . . . ?
C13_1 N17_1 C18_1 O19_1 163.6(3) . . . . ?
C117_1 N17_1 C18_1 O19_1 -14.8(5) . . . . ?
O18_1 C18_1 O19_1 C114_1 149.3(4) . . . . ?
N17_1 C18_1 O19_1 C114_1 -28.3(5) . . . . ?
C31_1 C1_1 C21_1 C22_1 124.5(3) . . . . ?
C11_1 C1_1 C21_1 C22_1 -123.2(3) . . . . ?
C31_1 C1_1 C21_1 C26_1 -56.5(3) . . . . ?
C11_1 C1_1 C21_1 C26_1 55.8(4) . . . . ?
C26_1 C21_1 C22_1 C23_1 0.4(5) . . . . ?
C1_1 C21_1 C22_1 C23_1 179.3(3) . . . . ?
C21_1 C22_1 C23_1 C24_1 -0.3(5) . . . . ?
C21_1 C22_1 C23_1 N27_1 179.4(3) . . . . ?
C22_1 C23_1 C24_1 C25_1 0.3(5) . . . . ?
N27_1 C23_1 C24_1 C25_1 -179.3(3) . . . . ?
C23_1 C24_1 C25_1 C26_1 -0.5(5) . . . . ?
C24_1 C25_1 C26_1 C21_1 0.6(5) . . . . ?
C24_1 C25_1 C26_1 C2_1 -179.3(3) . . . . ?
C22_1 C21_1 C26_1 C25_1 -0.6(5) . . . . ?
C1_1 C21_1 C26_1 C25_1 -179.6(3) . . . . ?
C22_1 C21_1 C26_1 C2_1 179.4(3) . . . . ?
C1_1 C21_1 C26_1 C2_1 0.3(4) . . . . ?
C36_1 C2_1 C26_1 C25_1 -123.9(4) . . . . ?
C16_1 C2_1 C26_1 C25_1 123.3(4) . . . . ?
C36_1 C2_1 C26_1 C21_1 56.2(4) . . . . ?
C16_1 C2_1 C26_1 C21_1 -56.6(3) . . . . ?
C22_1 C23_1 N27_1 C28_1 -118.5(4) . . . . ?
C24_1 C23_1 N27_1 C28_1 61.2(4) . . . . ?
C22_1 C23_1 N27_1 C127_1 71.4(4) . . . . ?
C24_1 C23_1 N27_1 C127_1 -108.9(4) . . . . ?
C23_1 N27_1 C28_1 O28_1 2.1(6) . . . . ?
C127_1 N27_1 C28_1 O28_1 171.7(4) . . . . ?
C23_1 N27_1 C28_1 O29_1 -177.6(3) . . . . ?
C127_1 N27_1 C28_1 O29_1 -8.0(5) . . . . ?
O28_1 C28_1 O29_1 C124_1 153.7(3) . . . . ?
N27_1 C28_1 O29_1 C124_1 -26.6(5) . . . . ?
C21_1 C1_1 C31_1 C32_1 -120.5(3) . . . . ?
C11_1 C1_1 C31_1 C32_1 128.8(3) . . . . ?
C21_1 C1_1 C31_1 C36_1 56.4(3) . . . . ?
C11_1 C1_1 C31_1 C36_1 -54.3(3) . . . . ?
C36_1 C31_1 C32_1 C33_1 -2.0(5) . . . . ?
C1_1 C31_1 C32_1 C33_1 174.6(3) . . . . ?
C31_1 C32_1 C33_1 C34_1 2.2(5) . . . . ?
C31_1 C32_1 C33_1 N37_1 -170.3(3) . . . . ?
C32_1 C33_1 C34_1 C35_1 -0.9(5) . . . . ?
N37_1 C33_1 C34_1 C35_1 171.3(3) . . . . ?
C33_1 C34_1 C35_1 C36_1 -0.5(5) . . . . ?
C34_1 C35_1 C36_1 C31_1 0.7(5) . . . . ?
C34_1 C35_1 C36_1 C2_1 -174.8(3) . . . . ?
C32_1 C31_1 C36_1 C35_1 0.6(5) . . . . ?
C1_1 C31_1 C36_1 C35_1 -176.4(3) . . . . ?
C32_1 C31_1 C36_1 C2_1 176.7(3) . . . . ?
C1_1 C31_1 C36_1 C2_1 -0.4(4) . . . . ?
C26_1 C2_1 C36_1 C35_1 119.8(3) . . . . ?
C16_1 C2_1 C36_1 C35_1 -128.6(3) . . . . ?
C26_1 C2_1 C36_1 C31_1 -56.0(3) . . . . ?
C16_1 C2_1 C36_1 C31_1 55.7(3) . . . . ?
C34_1 C33_1 N37_1 C38_1 87.3(4) . . . . ?
C32_1 C33_1 N37_1 C38_1 -100.1(4) . . . . ?
C34_1 C33_1 N37_1 C137_1 -91.0(4) . . . . ?
C32_1 C33_1 N37_1 C137_1 81.6(4) . . . . ?
C33_1 N37_1 C38_1 O38_1 -9.5(5) . . . . ?
C137_1 N37_1 C38_1 O38_1 168.7(3) . . . . ?
C33_1 N37_1 C38_1 O39_1 170.6(3) . . . . ?
C137_1 N37_1 C38_1 O39_1 -11.2(5) . . . . ?
O38_1 C38_1 O39_1 C134_1 151.7(3) . . . . ?
N37_1 C38_1 O39_1 C134_1 -28.4(4) . . . . ?
C51_1 C3_1 C41_1 C42_1 -124.4(3) . . . . ?
C61_1 C3_1 C41_1 C42_1 124.0(3) . . . . ?
C51_1 C3_1 C41_1 C46_1 55.3(3) . . . . ?
C61_1 C3_1 C41_1 C46_1 -56.2(3) . . . . ?
C46_1 C41_1 C42_1 C43_1 -2.3(5) . . . . ?
C3_1 C41_1 C42_1 C43_1 177.5(3) . . . . ?
C41_1 C42_1 C43_1 C44_1 0.3(5) . . . . ?
C41_1 C42_1 C43_1 N47_1 -179.8(3) . . . . ?
C42_1 C43_1 C44_1 C45_1 1.6(5) . . . . ?
N47_1 C43_1 C44_1 C45_1 -178.4(3) . . . . ?
C43_1 C44_1 C45_1 C46_1 -1.3(5) . . . . ?
C44_1 C45_1 C46_1 C41_1 -0.7(5) . . . . ?
C44_1 C45_1 C46_1 C4_1 -178.6(3) . . . . ?
C42_1 C41_1 C46_1 C45_1 2.5(5) . . . . ?
C3_1 C41_1 C46_1 C45_1 -177.2(3) . . . . ?
C42_1 C41_1 C46_1 C4_1 -179.3(3) . . . . ?
C3_1 C41_1 C46_1 C4_1 0.9(4) . . . . ?
C56_1 C4_1 C46_1 C45_1 120.8(3) . . . . ?
C66_1 C4_1 C46_1 C45_1 -127.3(3) . . . . ?
C56_1 C4_1 C46_1 C41_1 -57.2(3) . . . . ?
C66_1 C4_1 C46_1 C41_1 54.6(3) . . . . ?
C44_1 C43_1 N47_1 C48_1 54.2(4) . . . . ?
C42_1 C43_1 N47_1 C48_1 -125.7(3) . . . . ?
C44_1 C43_1 N47_1 C147_1 -110.3(4) . . . . ?
C42_1 C43_1 N47_1 C147_1 69.8(4) . . . . ?
C43_1 N47_1 C48_1 O48_1 6.7(5) . . . . ?
C147_1 N47_1 C48_1 O48_1 170.2(3) . . . . ?
C43_1 N47_1 C48_1 O49_1 -172.9(3) . . . . ?
C147_1 N47_1 C48_1 O49_1 -9.4(5) . . . . ?
O48_1 C48_1 O49_1 C144_1 156.5(3) . . . . ?
N47_1 C48_1 O49_1 C144_1 -23.9(5) . . . . ?
C41_1 C3_1 C51_1 C52_1 121.2(3) . . . . ?
C61_1 C3_1 C51_1 C52_1 -127.5(3) . . . . ?
C41_1 C3_1 C51_1 C56_1 -55.4(3) . . . . ?
C61_1 C3_1 C51_1 C56_1 56.0(3) . . . . ?
C56_1 C51_1 C52_1 C53_1 1.6(5) . . . . ?
C3_1 C51_1 C52_1 C53_1 -174.7(3) . . . . ?
C51_1 C52_1 C53_1 C54_1 -0.7(5) . . . . ?
C51_1 C52_1 C53_1 N57_1 177.1(3) . . . . ?
C52_1 C53_1 C54_1 C55_1 -0.6(5) . . . . ?
N57_1 C53_1 C54_1 C55_1 -178.3(3) . . . . ?
C53_1 C54_1 C55_1 C56_1 1.0(5) . . . . ?
C54_1 C55_1 C56_1 C51_1 -0.1(5) . . . . ?
C54_1 C55_1 C56_1 C4_1 176.2(3) . . . . ?
C52_1 C51_1 C56_1 C55_1 -1.2(5) . . . . ?
C3_1 C51_1 C56_1 C55_1 175.5(3) . . . . ?
C52_1 C51_1 C56_1 C4_1 -178.0(3) . . . . ?
C3_1 C51_1 C56_1 C4_1 -1.3(4) . . . . ?
C46_1 C4_1 C56_1 C55_1 -119.5(3) . . . . ?
C66_1 C4_1 C56_1 C55_1 129.2(3) . . . . ?
C46_1 C4_1 C56_1 C51_1 57.1(3) . . . . ?
C66_1 C4_1 C56_1 C51_1 -54.3(3) . . . . ?
C54_1 C53_1 N57_1 C58_1 73.7(4) . . . . ?
C52_1 C53_1 N57_1 C58_1 -104.0(4) . . . . ?
C54_1 C53_1 N57_1 C157_1 -123.4(4) . . . . ?
C52_1 C53_1 N57_1 C157_1 58.9(4) . . . . ?
C53_1 N57_1 C58_1 O58_1 -26.0(5) . . . . ?
C157_1 N57_1 C58_1 O58_1 171.2(3) . . . . ?
C53_1 N57_1 C58_1 O59_1 153.9(3) . . . . ?
C157_1 N57_1 C58_1 O59_1 -8.9(5) . . . . ?
O58_1 C58_1 O59_1 C154_1 145.1(3) . . . . ?
N57_1 C58_1 O59_1 C154_1 -34.8(4) . . . . ?
C41_1 C3_1 C61_1 C62_1 -123.3(3) . . . . ?
C51_1 C3_1 C61_1 C62_1 125.7(3) . . . . ?
C41_1 C3_1 C61_1 C66_1 56.1(3) . . . . ?
C51_1 C3_1 C61_1 C66_1 -54.9(3) . . . . ?
C66_1 C61_1 C62_1 C63_1 -1.1(5) . . . . ?
C3_1 C61_1 C62_1 C63_1 178.3(3) . . . . ?
C61_1 C62_1 C63_1 C64_1 -1.2(5) . . . . ?
C61_1 C62_1 C63_1 N67_1 -179.1(3) . . . . ?
C62_1 C63_1 C64_1 C65_1 1.4(5) . . . . ?
N67_1 C63_1 C64_1 C65_1 179.2(3) . . . . ?
C63_1 C64_1 C65_1 C66_1 0.7(5) . . . . ?
C64_1 C65_1 C66_1 C61_1 -2.9(5) . . . . ?
C64_1 C65_1 C66_1 C4_1 -178.3(3) . . . . ?
C62_1 C61_1 C66_1 C65_1 3.1(5) . . . . ?
C3_1 C61_1 C66_1 C65_1 -176.3(3) . . . . ?
C62_1 C61_1 C66_1 C4_1 179.1(3) . . . . ?
C3_1 C61_1 C66_1 C4_1 -0.4(4) . . . . ?
C46_1 C4_1 C66_1 C65_1 120.8(3) . . . . ?
C56_1 C4_1 C66_1 C65_1 -129.0(3) . . . . ?
C46_1 C4_1 C66_1 C61_1 -54.8(3) . . . . ?
C56_1 C4_1 C66_1 C61_1 55.4(3) . . . . ?
C64_1 C63_1 N67_1 C68_1 96.5(4) . . . . ?
C62_1 C63_1 N67_1 C68_1 -85.6(4) . . . . ?
C64_1 C63_1 N67_1 C167_1 -88.5(4) . . . . ?
C62_1 C63_1 N67_1 C167_1 89.5(4) . . . . ?
C63_1 N67_1 C68_1 O68_1 -13.3(6) . . . . ?
C167_1 N67_1 C68_1 O68_1 171.9(4) . . . . ?
C63_1 N67_1 C68_1 O69_1 166.0(3) . . . . ?
C167_1 N67_1 C68_1 O69_1 -8.7(5) . . . . ?
O68_1 C68_1 O69_1 C164_1 151.6(4) . . . . ?
N67_1 C68_1 O69_1 C164_1 -27.8(5) . . . . ?
C116_1 C111_1 C112_1 C113_1 -0.6(5) . . . . ?
C141_1 C111_1 C112_1 C113_1 177.1(3) . . . . ?
C111_1 C112_1 C113_1 C114_1 -0.4(5) . . . . ?
C111_1 C112_1 C113_1 C117_1 -174.1(3) . . . . ?
C112_1 C113_1 C114_1 C115_1 0.9(6) . . . . ?
C117_1 C113_1 C114_1 C115_1 175.1(3) . . . . ?
C112_1 C113_1 C114_1 O19_1 -176.9(3) . . . . ?
C117_1 C113_1 C114_1 O19_1 -2.7(5) . . . . ?
C18_1 O19_1 C114_1 C113_1 37.7(5) . . . . ?
C18_1 O19_1 C114_1 C115_1 -140.3(4) . . . . ?
C113_1 C114_1 C115_1 C116_1 -0.4(6) . . . . ?
O19_1 C114_1 C115_1 C116_1 177.5(3) . . . . ?
C112_1 C111_1 C116_1 C115_1 1.1(5) . . . . ?
C141_1 C111_1 C116_1 C115_1 -176.5(3) . . . . ?
C114_1 C115_1 C116_1 C111_1 -0.6(6) . . . . ?
C18_1 N17_1 C117_1 C113_1 45.8(4) . . . . ?
C13_1 N17_1 C117_1 C113_1 -132.5(3) . . . . ?
C114_1 C113_1 C117_1 N17_1 -35.1(4) . . . . ?
C112_1 C113_1 C117_1 N17_1 138.7(3) . . . . ?
C126_1 C121_1 C122_1 C123_1 -0.6(5) . . . . ?
C151_1 C121_1 C122_1 C123_1 179.2(3) . . . . ?
C121_1 C122_1 C123_1 C124_1 -1.6(5) . . . . ?
C121_1 C122_1 C123_1 C127_1 179.8(3) . . . . ?
C122_1 C123_1 C124_1 C125_1 2.9(5) . . . . ?
C127_1 C123_1 C124_1 C125_1 -178.4(3) . . . . ?
C122_1 C123_1 C124_1 O29_1 -177.3(3) . . . . ?
C127_1 C123_1 C124_1 O29_1 1.4(5) . . . . ?
C28_1 O29_1 C124_1 C123_1 30.2(5) . . . . ?
C28_1 O29_1 C124_1 C125_1 -150.0(3) . . . . ?
C123_1 C124_1 C125_1 C126_1 -1.8(5) . . . . ?
O29_1 C124_1 C125_1 C126_1 178.4(3) . . . . ?
C122_1 C121_1 C126_1 C125_1 1.7(5) . . . . ?
C151_1 C121_1 C126_1 C125_1 -178.1(3) . . . . ?
C124_1 C125_1 C126_1 C121_1 -0.5(5) . . . . ?
C28_1 N27_1 C127_1 C123_1 36.3(5) . . . . ?
C23_1 N27_1 C127_1 C123_1 -154.1(3) . . . . ?
C124_1 C123_1 C127_1 N27_1 -31.3(4) . . . . ?
C122_1 C123_1 C127_1 N27_1 147.3(3) . . . . ?
C136_1 C131_1 C132_1 C133_1 -0.1(5) . . . . ?
C161_1 C131_1 C132_1 C133_1 -179.5(3) . . . . ?
C131_1 C132_1 C133_1 C134_1 -2.0(5) . . . . ?
C131_1 C132_1 C133_1 C137_1 179.8(3) . . . . ?
C132_1 C133_1 C134_1 C135_1 3.0(5) . . . . ?
C137_1 C133_1 C134_1 C135_1 -178.6(3) . . . . ?
C132_1 C133_1 C134_1 O39_1 -177.6(3) . . . . ?
C137_1 C133_1 C134_1 O39_1 0.8(4) . . . . ?
C38_1 O39_1 C134_1 C133_1 34.1(4) . . . . ?
C38_1 O39_1 C134_1 C135_1 -146.5(3) . . . . ?
C133_1 C134_1 C135_1 C136_1 -1.8(5) . . . . ?
O39_1 C134_1 C135_1 C136_1 178.8(3) . . . . ?
C132_1 C131_1 C136_1 C135_1 1.4(5) . . . . ?
C161_1 C131_1 C136_1 C135_1 -179.2(3) . . . . ?
C134_1 C135_1 C136_1 C131_1 -0.4(5) . . . . ?
C38_1 N37_1 C137_1 C133_1 42.6(4) . . . . ?
C33_1 N37_1 C137_1 C133_1 -139.1(3) . . . . ?
C134_1 C133_1 C137_1 N37_1 -35.5(4) . . . . ?
C132_1 C133_1 C137_1 N37_1 142.7(3) . . . . ?
C116_1 C111_1 C141_1 C146_1 -140.4(4) . . . . ?
C112_1 C111_1 C141_1 C146_1 42.0(5) . . . . ?
C116_1 C111_1 C141_1 C142_1 44.7(5) . . . . ?
C112_1 C111_1 C141_1 C142_1 -132.9(3) . . . . ?
C146_1 C141_1 C142_1 C143_1 -0.9(5) . . . . ?
C111_1 C141_1 C142_1 C143_1 174.2(3) . . . . ?
C141_1 C142_1 C143_1 C144_1 1.3(5) . . . . ?
C141_1 C142_1 C143_1 C147_1 -176.5(3) . . . . ?
C142_1 C143_1 C144_1 C145_1 -0.8(5) . . . . ?
C147_1 C143_1 C144_1 C145_1 177.2(3) . . . . ?
C142_1 C143_1 C144_1 O49_1 -178.8(3) . . . . ?
C147_1 C143_1 C144_1 O49_1 -0.9(5) . . . . ?
C48_1 O49_1 C144_1 C143_1 29.4(5) . . . . ?
C48_1 O49_1 C144_1 C145_1 -148.7(3) . . . . ?
C143_1 C144_1 C145_1 C146_1 -0.1(5) . . . . ?
O49_1 C144_1 C145_1 C146_1 178.0(3) . . . . ?
C144_1 C145_1 C146_1 C141_1 0.6(5) . . . . ?
C142_1 C141_1 C146_1 C145_1 -0.1(5) . . . . ?
C111_1 C141_1 C146_1 C145_1 -175.1(3) . . . . ?
C48_1 N47_1 C147_1 C143_1 34.5(4) . . . . ?
C43_1 N47_1 C147_1 C143_1 -161.7(3) . . . . ?
C144_1 C143_1 C147_1 N47_1 -28.0(4) . . . . ?
C142_1 C143_1 C147_1 N47_1 149.9(3) . . . . ?
C126_1 C121_1 C151_1 C156_1 -145.7(3) . . . . ?
C122_1 C121_1 C151_1 C156_1 34.6(5) . . . . ?
C126_1 C121_1 C151_1 C152_1 34.7(5) . . . . ?
C122_1 C121_1 C151_1 C152_1 -145.1(3) . . . . ?
C156_1 C151_1 C152_1 C153_1 2.5(5) . . . . ?
C121_1 C151_1 C152_1 C153_1 -177.9(3) . . . . ?
C151_1 C152_1 C153_1 C154_1 -2.3(5) . . . . ?
C151_1 C152_1 C153_1 C157_1 -176.6(3) . . . . ?
C152_1 C153_1 C154_1 C155_1 1.7(5) . . . . ?
C157_1 C153_1 C154_1 C155_1 176.7(3) . . . . ?
C152_1 C153_1 C154_1 O59_1 -177.8(3) . . . . ?
C157_1 C153_1 C154_1 O59_1 -2.8(4) . . . . ?
C58_1 O59_1 C154_1 C153_1 41.2(4) . . . . ?
C58_1 O59_1 C154_1 C155_1 -138.3(3) . . . . ?
C153_1 C154_1 C155_1 C156_1 -1.2(5) . . . . ?
O59_1 C154_1 C155_1 C156_1 178.3(3) . . . . ?
C154_1 C155_1 C156_1 C151_1 1.4(5) . . . . ?
C152_1 C151_1 C156_1 C155_1 -2.0(5) . . . . ?
C121_1 C151_1 C156_1 C155_1 178.3(3) . . . . ?
C58_1 N57_1 C157_1 C153_1 44.3(4) . . . . ?
C53_1 N57_1 C157_1 C153_1 -118.4(3) . . . . ?
C154_1 C153_1 C157_1 N57_1 -36.7(4) . . . . ?
C152_1 C153_1 C157_1 N57_1 137.9(3) . . . . ?
C136_1 C131_1 C161_1 C166_1 -145.4(3) . . . . ?
C132_1 C131_1 C161_1 C166_1 33.9(5) . . . . ?
C136_1 C131_1 C161_1 C162_1 37.2(4) . . . . ?
C132_1 C131_1 C161_1 C162_1 -143.5(3) . . . . ?
C166_1 C161_1 C162_1 C163_1 -0.2(5) . . . . ?
C131_1 C161_1 C162_1 C163_1 177.3(3) . . . . ?
C161_1 C162_1 C163_1 C164_1 -0.6(5) . . . . ?
C161_1 C162_1 C163_1 C167_1 -179.2(3) . . . . ?
C162_1 C163_1 C164_1 C165_1 0.9(5) . . . . ?
C167_1 C163_1 C164_1 C165_1 179.7(3) . . . . ?
C162_1 C163_1 C164_1 O69_1 -177.5(3) . . . . ?
C167_1 C163_1 C164_1 O69_1 1.2(5) . . . . ?
C68_1 O69_1 C164_1 C163_1 31.7(5) . . . . ?
C68_1 O69_1 C164_1 C165_1 -146.9(3) . . . . ?
C163_1 C164_1 C165_1 C166_1 -0.5(5) . . . . ?
O69_1 C164_1 C165_1 C166_1 178.0(3) . . . . ?
C164_1 C165_1 C166_1 C161_1 -0.3(5) . . . . ?
C162_1 C161_1 C166_1 C165_1 0.7(5) . . . . ?
C131_1 C161_1 C166_1 C165_1 -176.8(3) . . . . ?
C68_1 N67_1 C167_1 C163_1 37.7(5) . . . . ?
C63_1 N67_1 C167_1 C163_1 -137.1(3) . . . . ?
C164_1 C163_1 C167_1 N67_1 -32.4(4) . . . . ?
C162_1 C163_1 C167_1 N67_1 146.3(3) . . . . ?
C31_2 C1_2 C11_2 C12_2 -119.4(3) . . . . ?
C21_2 C1_2 C11_2 C12_2 128.4(3) . . . . ?
C31_2 C1_2 C11_2 C16_2 56.6(3) . . . . ?
C21_2 C1_2 C11_2 C16_2 -55.7(3) . . . . ?
C16_2 C11_2 C12_2 C13_2 1.0(5) . . . . ?
C1_2 C11_2 C12_2 C13_2 176.7(3) . . . . ?
C11_2 C12_2 C13_2 C14_2 -0.1(5) . . . . ?
C11_2 C12_2 C13_2 N17_2 179.2(3) . . . . ?
C12_2 C13_2 C14_2 C15_2 -1.3(5) . . . . ?
N17_2 C13_2 C14_2 C15_2 179.4(3) . . . . ?
C13_2 C14_2 C15_2 C16_2 1.7(5) . . . . ?
C14_2 C15_2 C16_2 C11_2 -0.8(5) . . . . ?
C14_2 C15_2 C16_2 C2_2 -178.1(3) . . . . ?
C12_2 C11_2 C16_2 C15_2 -0.5(5) . . . . ?
C1_2 C11_2 C16_2 C15_2 -176.7(3) . . . . ?
C12_2 C11_2 C16_2 C2_2 177.2(3) . . . . ?
C1_2 C11_2 C16_2 C2_2 1.0(4) . . . . ?
C26_2 C2_2 C16_2 C15_2 -127.6(3) . . . . ?
C36_2 C2_2 C16_2 C15_2 120.2(3) . . . . ?
C26_2 C2_2 C16_2 C11_2 54.9(3) . . . . ?
C36_2 C2_2 C16_2 C11_2 -57.3(3) . . . . ?
C12_2 C13_2 N17_2 C18_2 116.0(3) . . . . ?
C14_2 C13_2 N17_2 C18_2 -64.7(4) . . . . ?
C12_2 C13_2 N17_2 C117_2 -64.9(4) . . . . ?
C14_2 C13_2 N17_2 C117_2 114.4(3) . . . . ?
C13_2 N17_2 C18_2 O18_2 8.3(5) . . . . ?
C117_2 N17_2 C18_2 O18_2 -170.7(3) . . . . ?
C13_2 N17_2 C18_2 O19_2 -171.2(3) . . . . ?
C117_2 N17_2 C18_2 O19_2 9.7(5) . . . . ?
O18_2 C18_2 O19_2 C114_2 -152.6(3) . . . . ?
N17_2 C18_2 O19_2 C114_2 26.9(4) . . . . ?
C31_2 C1_2 C21_2 C22_2 124.6(3) . . . . ?
C11_2 C1_2 C21_2 C22_2 -124.6(3) . . . . ?
C31_2 C1_2 C21_2 C26_2 -56.4(3) . . . . ?
C11_2 C1_2 C21_2 C26_2 54.5(3) . . . . ?
C26_2 C21_2 C22_2 C23_2 1.0(5) . . . . ?
C1_2 C21_2 C22_2 C23_2 180.0(3) . . . . ?
C21_2 C22_2 C23_2 C24_2 -0.9(5) . . . . ?
C21_2 C22_2 C23_2 N27_2 176.9(3) . . . . ?
C22_2 C23_2 C24_2 C25_2 0.0(5) . . . . ?
N27_2 C23_2 C24_2 C25_2 -177.7(3) . . . . ?
C23_2 C24_2 C25_2 C26_2 0.8(5) . . . . ?
C24_2 C25_2 C26_2 C21_2 -0.8(5) . . . . ?
C24_2 C25_2 C26_2 C2_2 178.8(3) . . . . ?
C22_2 C21_2 C26_2 C25_2 -0.1(5) . . . . ?
C1_2 C21_2 C26_2 C25_2 -179.3(3) . . . . ?
C22_2 C21_2 C26_2 C2_2 -179.8(3) . . . . ?
C1_2 C21_2 C26_2 C2_2 1.1(4) . . . . ?
C16_2 C2_2 C26_2 C25_2 124.2(3) . . . . ?
C36_2 C2_2 C26_2 C25_2 -125.1(3) . . . . ?
C16_2 C2_2 C26_2 C21_2 -56.1(3) . . . . ?
C36_2 C2_2 C26_2 C21_2 54.6(3) . . . . ?
C24_2 C23_2 N27_2 C28_2 -73.2(4) . . . . ?
C22_2 C23_2 N27_2 C28_2 108.9(4) . . . . ?
C24_2 C23_2 N27_2 C127_2 109.3(4) . . . . ?
C22_2 C23_2 N27_2 C127_2 -68.5(4) . . . . ?
C23_2 N27_2 C28_2 O28_2 12.0(5) . . . . ?
C127_2 N27_2 C28_2 O28_2 -170.8(3) . . . . ?
C23_2 N27_2 C28_2 O29_2 -167.0(3) . . . . ?
C127_2 N27_2 C28_2 O29_2 10.3(5) . . . . ?
O28_2 C28_2 O29_2 C124_2 -152.2(3) . . . . ?
N27_2 C28_2 O29_2 C124_2 26.9(4) . . . . ?
C11_2 C1_2 C31_2 C32_2 118.4(3) . . . . ?
C21_2 C1_2 C31_2 C32_2 -129.4(3) . . . . ?
C11_2 C1_2 C31_2 C36_2 -57.4(3) . . . . ?
C21_2 C1_2 C31_2 C36_2 54.8(3) . . . . ?
C36_2 C31_2 C32_2 C33_2 -0.5(5) . . . . ?
C1_2 C31_2 C32_2 C33_2 -176.0(3) . . . . ?
C31_2 C32_2 C33_2 C34_2 -1.6(5) . . . . ?
C31_2 C32_2 C33_2 N37_2 174.1(3) . . . . ?
C32_2 C33_2 C34_2 C35_2 1.4(5) . . . . ?
N37_2 C33_2 C34_2 C35_2 -174.2(3) . . . . ?
C33_2 C34_2 C35_2 C36_2 0.9(5) . . . . ?
C34_2 C35_2 C36_2 C31_2 -3.0(5) . . . . ?
C34_2 C35_2 C36_2 C2_2 174.6(3) . . . . ?
C32_2 C31_2 C36_2 C35_2 2.8(5) . . . . ?
C1_2 C31_2 C36_2 C35_2 178.8(3) . . . . ?
C32_2 C31_2 C36_2 C2_2 -175.1(3) . . . . ?
C1_2 C31_2 C36_2 C2_2 1.0(4) . . . . ?
C26_2 C2_2 C36_2 C35_2 126.2(3) . . . . ?
C16_2 C2_2 C36_2 C35_2 -121.2(3) . . . . ?
C26_2 C2_2 C36_2 C31_2 -56.1(3) . . . . ?
C16_2 C2_2 C36_2 C31_2 56.5(3) . . . . ?
C32_2 C33_2 N37_2 C38_2 104.6(4) . . . . ?
C34_2 C33_2 N37_2 C38_2 -79.7(4) . . . . ?
C32_2 C33_2 N37_2 C137_2 -76.6(4) . . . . ?
C34_2 C33_2 N37_2 C137_2 99.0(4) . . . . ?
C33_2 N37_2 C38_2 O38_2 0.7(6) . . . . ?
C137_2 N37_2 C38_2 O38_2 -178.0(4) . . . . ?
C33_2 N37_2 C38_2 O39_2 180.0(3) . . . . ?
C137_2 N37_2 C38_2 O39_2 1.3(5) . . . . ?
O38_2 C38_2 O39_2 C134_2 -143.1(4) . . . . ?
N37_2 C38_2 O39_2 C134_2 37.5(5) . . . . ?
C51_2 C3_2 C41_2 C42_2 -125.2(3) . . . . ?
C61_2 C3_2 C41_2 C42_2 122.8(3) . . . . ?
C51_2 C3_2 C41_2 C46_2 55.8(3) . . . . ?
C61_2 C3_2 C41_2 C46_2 -56.2(3) . . . . ?
C46_2 C41_2 C42_2 C43_2 2.0(5) . . . . ?
C3_2 C41_2 C42_2 C43_2 -176.9(3) . . . . ?
C41_2 C42_2 C43_2 C44_2 2.4(5) . . . . ?
C41_2 C42_2 C43_2 N47_2 178.9(3) . . . . ?
C42_2 C43_2 C44_2 C45_2 -3.9(5) . . . . ?
N47_2 C43_2 C44_2 C45_2 179.8(3) . . . . ?
C43_2 C44_2 C45_2 C46_2 1.0(5) . . . . ?
C44_2 C45_2 C46_2 C41_2 3.3(5) . . . . ?
C44_2 C45_2 C46_2 C4_2 177.1(3) . . . . ?
C42_2 C41_2 C46_2 C45_2 -4.9(5) . . . . ?
C3_2 C41_2 C46_2 C45_2 174.1(3) . . . . ?
C42_2 C41_2 C46_2 C4_2 -179.5(3) . . . . ?
C3_2 C41_2 C46_2 C4_2 -0.5(4) . . . . ?
C56_2 C4_2 C46_2 C45_2 131.5(3) . . . . ?
C66_2 C4_2 C46_2 C45_2 -117.3(4) . . . . ?
C56_2 C4_2 C46_2 C41_2 -54.4(3) . . . . ?
C66_2 C4_2 C46_2 C41_2 56.9(3) . . . . ?
C44_2 C43_2 N47_2 C48_2 -70.8(5) . . . . ?
C42_2 C43_2 N47_2 C48_2 112.8(4) . . . . ?
C44_2 C43_2 N47_2 C147_2 112.7(4) . . . . ?
C42_2 C43_2 N47_2 C147_2 -63.7(4) . . . . ?
C43_2 N47_2 C48_2 O48_2 10.1(6) . . . . ?
C147_2 N47_2 C48_2 O48_2 -173.5(4) . . . . ?
C43_2 N47_2 C48_2 O49_2 -167.7(3) . . . . ?
C147_2 N47_2 C48_2 O49_2 8.7(5) . . . . ?
O48_2 C48_2 O49_2 C144_2 -150.6(3) . . . . ?
N47_2 C48_2 O49_2 C144_2 27.4(5) . . . . ?
C41_2 C3_2 C51_2 C52_2 126.6(3) . . . . ?
C61_2 C3_2 C51_2 C52_2 -122.1(3) . . . . ?
C41_2 C3_2 C51_2 C56_2 -55.9(4) . . . . ?
C61_2 C3_2 C51_2 C56_2 55.3(3) . . . . ?
C56_2 C51_2 C52_2 C53_2 -0.4(5) . . . . ?
C3_2 C51_2 C52_2 C53_2 176.9(3) . . . . ?
C51_2 C52_2 C53_2 C54_2 2.0(5) . . . . ?
C51_2 C52_2 C53_2 N57_2 179.4(3) . . . . ?
C52_2 C53_2 C54_2 C55_2 -2.4(5) . . . . ?
N57_2 C53_2 C54_2 C55_2 -179.7(3) . . . . ?
C53_2 C54_2 C55_2 C56_2 1.2(5) . . . . ?
C54_2 C55_2 C56_2 C51_2 0.4(5) . . . . ?
C54_2 C55_2 C56_2 C4_2 -178.3(3) . . . . ?
C52_2 C51_2 C56_2 C55_2 -0.8(5) . . . . ?
C3_2 C51_2 C56_2 C55_2 -178.4(3) . . . . ?
C52_2 C51_2 C56_2 C4_2 178.1(3) . . . . ?
C3_2 C51_2 C56_2 C4_2 0.5(4) . . . . ?
C46_2 C4_2 C56_2 C55_2 -127.1(4) . . . . ?
C66_2 C4_2 C56_2 C55_2 122.6(4) . . . . ?
C46_2 C4_2 C56_2 C51_2 54.2(4) . . . . ?
C66_2 C4_2 C56_2 C51_2 -56.2(4) . . . . ?
C54_2 C53_2 N57_2 C58_2 -69.8(5) . . . . ?
C52_2 C53_2 N57_2 C58_2 112.8(4) . . . . ?
C54_2 C53_2 N57_2 C157_2 109.8(4) . . . . ?
C52_2 C53_2 N57_2 C157_2 -67.6(4) . . . . ?
C53_2 N57_2 C58_2 O58_2 7.6(6) . . . . ?
C157_2 N57_2 C58_2 O58_2 -172.0(4) . . . . ?
C53_2 N57_2 C58_2 O59_2 -172.9(3) . . . . ?
C157_2 N57_2 C58_2 O59_2 7.5(5) . . . . ?
O58_2 C58_2 O59_2 C154_2 -161.3(3) . . . . ?
N57_2 C58_2 O59_2 C154_2 19.2(5) . . . . ?
C41_2 C3_2 C61_2 C62_2 -119.8(3) . . . . ?
C51_2 C3_2 C61_2 C62_2 127.8(3) . . . . ?
C41_2 C3_2 C61_2 C66_2 56.7(3) . . . . ?
C51_2 C3_2 C61_2 C66_2 -55.6(3) . . . . ?
C66_2 C61_2 C62_2 C63_2 0.9(5) . . . . ?
C3_2 C61_2 C62_2 C63_2 177.3(3) . . . . ?
C61_2 C62_2 C63_2 C64_2 -0.2(5) . . . . ?
C61_2 C62_2 C63_2 N67_2 -178.0(3) . . . . ?
C62_2 C63_2 C64_2 C65_2 -0.7(5) . . . . ?
N67_2 C63_2 C64_2 C65_2 177.0(3) . . . . ?
C63_2 C64_2 C65_2 C66_2 0.8(5) . . . . ?
C64_2 C65_2 C66_2 C61_2 0.0(5) . . . . ?
C64_2 C65_2 C66_2 C4_2 -177.1(3) . . . . ?
C62_2 C61_2 C66_2 C65_2 -0.8(5) . . . . ?
C3_2 C61_2 C66_2 C65_2 -177.6(3) . . . . ?
C62_2 C61_2 C66_2 C4_2 176.6(3) . . . . ?
C3_2 C61_2 C66_2 C4_2 -0.1(4) . . . . ?
C46_2 C4_2 C66_2 C65_2 121.3(4) . . . . ?
C56_2 C4_2 C66_2 C65_2 -127.1(4) . . . . ?
C46_2 C4_2 C66_2 C61_2 -55.9(3) . . . . ?
C56_2 C4_2 C66_2 C61_2 55.6(3) . . . . ?
C64_2 C63_2 N67_2 C68_2 -80.2(5) . . . . ?
C62_2 C63_2 N67_2 C68_2 97.6(4) . . . . ?
C64_2 C63_2 N67_2 C167_2 111.7(4) . . . . ?
C62_2 C63_2 N67_2 C167_2 -70.4(4) . . . . ?
C63_2 N67_2 C68_2 O68_2 18.9(6) . . . . ?
C167_2 N67_2 C68_2 O68_2 -173.5(4) . . . . ?
C63_2 N67_2 C68_2 O69_2 -160.9(3) . . . . ?
C167_2 N67_2 C68_2 O69_2 6.7(5) . . . . ?
O68_2 C68_2 O69_2 C164_2 -150.8(4) . . . . ?
N67_2 C68_2 O69_2 C164_2 29.0(5) . . . . ?
C116_2 C111_2 C112_2 C113_2 0.1(5) . . . . ?
C141_2 C111_2 C112_2 C113_2 -178.6(3) . . . . ?
C111_2 C112_2 C113_2 C114_2 -0.2(5) . . . . ?
C111_2 C112_2 C113_2 C117_2 178.9(3) . . . . ?
C112_2 C113_2 C114_2 C115_2 -0.2(5) . . . . ?
C117_2 C113_2 C114_2 C115_2 -179.3(3) . . . . ?
C112_2 C113_2 C114_2 O19_2 -178.5(3) . . . . ?
C117_2 C113_2 C114_2 O19_2 2.4(5) . . . . ?
C18_2 O19_2 C114_2 C113_2 -33.5(4) . . . . ?
C18_2 O19_2 C114_2 C115_2 148.1(3) . . . . ?
C113_2 C114_2 C115_2 C116_2 0.6(5) . . . . ?
O19_2 C114_2 C115_2 C116_2 178.9(3) . . . . ?
C114_2 C115_2 C116_2 C111_2 -0.7(5) . . . . ?
C112_2 C111_2 C116_2 C115_2 0.3(5) . . . . ?
C141_2 C111_2 C116_2 C115_2 179.1(3) . . . . ?
C18_2 N17_2 C117_2 C113_2 -37.4(4) . . . . ?
C13_2 N17_2 C117_2 C113_2 143.6(3) . . . . ?
C114_2 C113_2 C117_2 N17_2 29.6(4) . . . . ?
C112_2 C113_2 C117_2 N17_2 -149.5(3) . . . . ?
C126_2 C121_2 C122_2 C123_2 -1.2(5) . . . . ?
C151_2 C121_2 C122_2 C123_2 -175.8(3) . . . . ?
C121_2 C122_2 C123_2 C124_2 1.0(5) . . . . ?
C121_2 C122_2 C123_2 C127_2 177.6(3) . . . . ?
C122_2 C123_2 C124_2 O29_2 179.6(3) . . . . ?
C127_2 C123_2 C124_2 O29_2 2.6(4) . . . . ?
C122_2 C123_2 C124_2 C125_2 -1.1(5) . . . . ?
C127_2 C123_2 C124_2 C125_2 -178.0(3) . . . . ?
C28_2 O29_2 C124_2 C123_2 -33.7(4) . . . . ?
C28_2 O29_2 C124_2 C125_2 147.0(3) . . . . ?
C123_2 C124_2 C125_2 C126_2 1.6(5) . . . . ?
O29_2 C124_2 C125_2 C126_2 -179.1(3) . . . . ?
C124_2 C125_2 C126_2 C121_2 -1.8(5) . . . . ?
C122_2 C121_2 C126_2 C125_2 1.7(5) . . . . ?
C151_2 C121_2 C126_2 C125_2 176.1(3) . . . . ?
C28_2 N27_2 C127_2 C123_2 -37.6(4) . . . . ?
C23_2 N27_2 C127_2 C123_2 139.7(3) . . . . ?
C122_2 C123_2 C127_2 N27_2 -147.2(3) . . . . ?
C124_2 C123_2 C127_2 N27_2 29.6(4) . . . . ?
C136_2 C131_2 C132_2 C133_2 3.2(6) . . . . ?
C161_2 C131_2 C132_2 C133_2 -174.8(3) . . . . ?
C131_2 C132_2 C133_2 C134_2 0.8(5) . . . . ?
C131_2 C132_2 C133_2 C137_2 175.5(3) . . . . ?
C132_2 C133_2 C134_2 C135_2 -4.6(6) . . . . ?
C137_2 C133_2 C134_2 C135_2 -179.7(4) . . . . ?
C132_2 C133_2 C134_2 O39_2 174.3(3) . . . . ?
C137_2 C133_2 C134_2 O39_2 -0.8(5) . . . . ?
C38_2 O39_2 C134_2 C133_2 -38.2(5) . . . . ?
C38_2 O39_2 C134_2 C135_2 140.7(4) . . . . ?
C133_2 C134_2 C135_2 C136_2 4.0(7) . . . . ?
O39_2 C134_2 C135_2 C136_2 -174.9(4) . . . . ?
C134_2 C135_2 C136_2 C131_2 0.3(7) . . . . ?
C132_2 C131_2 C136_2 C135_2 -3.9(7) . . . . ?
C161_2 C131_2 C136_2 C135_2 174.3(4) . . . . ?
C38_2 N37_2 C137_2 C133_2 -36.6(5) . . . . ?
C33_2 N37_2 C137_2 C133_2 144.7(3) . . . . ?
C134_2 C133_2 C137_2 N37_2 35.0(5) . . . . ?
C132_2 C133_2 C137_2 N37_2 -139.8(4) . . . . ?
C116_2 C111_2 C141_2 C146_2 133.5(4) . . . . ?
C112_2 C111_2 C141_2 C146_2 -47.8(5) . . . . ?
C116_2 C111_2 C141_2 C142_2 -44.9(5) . . . . ?
C112_2 C111_2 C141_2 C142_2 133.8(3) . . . . ?
C146_2 C141_2 C142_2 C143_2 1.5(5) . . . . ?
C111_2 C141_2 C142_2 C143_2 180.0(3) . . . . ?
C141_2 C142_2 C143_2 C144_2 0.7(5) . . . . ?
C141_2 C142_2 C143_2 C147_2 -178.6(3) . . . . ?
C142_2 C143_2 C144_2 C145_2 -2.2(5) . . . . ?
C147_2 C143_2 C144_2 C145_2 177.2(3) . . . . ?
C142_2 C143_2 C144_2 O49_2 178.7(3) . . . . ?
C147_2 C143_2 C144_2 O49_2 -1.8(5) . . . . ?
C48_2 O49_2 C144_2 C143_2 -31.3(5) . . . . ?
C48_2 O49_2 C144_2 C145_2 149.6(3) . . . . ?
C143_2 C144_2 C145_2 C146_2 1.2(5) . . . . ?
O49_2 C144_2 C145_2 C146_2 -179.7(3) . . . . ?
C144_2 C145_2 C146_2 C141_2 1.2(5) . . . . ?
C142_2 C141_2 C146_2 C145_2 -2.5(5) . . . . ?
C111_2 C141_2 C146_2 C145_2 179.1(3) . . . . ?
C48_2 N47_2 C147_2 C143_2 -38.1(4) . . . . ?
C43_2 N47_2 C147_2 C143_2 138.4(3) . . . . ?
C144_2 C143_2 C147_2 N47_2 33.2(4) . . . . ?
C142_2 C143_2 C147_2 N47_2 -147.4(3) . . . . ?
C122_2 C121_2 C151_2 C156_2 -44.0(5) . . . . ?
C126_2 C121_2 C151_2 C156_2 141.6(4) . . . . ?
C122_2 C121_2 C151_2 C152_2 131.8(3) . . . . ?
C126_2 C121_2 C151_2 C152_2 -42.6(5) . . . . ?
C156_2 C151_2 C152_2 C153_2 1.5(5) . . . . ?
C121_2 C151_2 C152_2 C153_2 -174.5(3) . . . . ?
C151_2 C152_2 C153_2 C154_2 -0.3(5) . . . . ?
C151_2 C152_2 C153_2 C157_2 177.6(3) . . . . ?
C152_2 C153_2 C154_2 C155_2 -1.4(5) . . . . ?
C157_2 C153_2 C154_2 C155_2 -179.4(3) . . . . ?
C152_2 C153_2 C154_2 O59_2 -179.8(3) . . . . ?
C157_2 C153_2 C154_2 O59_2 2.2(5) . . . . ?
C58_2 O59_2 C154_2 C153_2 -24.2(5) . . . . ?
C58_2 O59_2 C154_2 C155_2 157.3(3) . . . . ?
C153_2 C154_2 C155_2 C156_2 1.9(5) . . . . ?
O59_2 C154_2 C155_2 C156_2 -179.7(3) . . . . ?
C154_2 C155_2 C156_2 C151_2 -0.6(6) . . . . ?
C152_2 C151_2 C156_2 C155_2 -1.0(5) . . . . ?
C121_2 C151_2 C156_2 C155_2 175.0(3) . . . . ?
C58_2 N57_2 C157_2 C153_2 -26.6(5) . . . . ?
C53_2 N57_2 C157_2 C153_2 153.8(3) . . . . ?
C154_2 C153_2 C157_2 N57_2 20.7(4) . . . . ?
C152_2 C153_2 C157_2 N57_2 -157.2(3) . . . . ?
C132_2 C131_2 C161_2 C162_2 143.1(4) . . . . ?
C136_2 C131_2 C161_2 C162_2 -35.0(5) . . . . ?
C132_2 C131_2 C161_2 C166_2 -37.1(5) . . . . ?
C136_2 C131_2 C161_2 C166_2 144.8(4) . . . . ?
C166_2 C161_2 C162_2 C163_2 -3.9(5) . . . . ?
C131_2 C161_2 C162_2 C163_2 175.9(3) . . . . ?
C161_2 C162_2 C163_2 C164_2 1.2(5) . . . . ?
C161_2 C162_2 C163_2 C167_2 -178.2(3) . . . . ?
C162_2 C163_2 C164_2 C165_2 3.1(5) . . . . ?
C167_2 C163_2 C164_2 C165_2 -177.5(3) . . . . ?
C162_2 C163_2 C164_2 O69_2 -178.5(3) . . . . ?
C167_2 C163_2 C164_2 O69_2 0.9(5) . . . . ?
C68_2 O69_2 C164_2 C163_2 -33.0(5) . . . . ?
C68_2 O69_2 C164_2 C165_2 145.4(4) . . . . ?
C163_2 C164_2 C165_2 C166_2 -4.3(6) . . . . ?
O69_2 C164_2 C165_2 C166_2 177.2(3) . . . . ?
C164_2 C165_2 C166_2 C161_2 1.4(6) . . . . ?
C162_2 C161_2 C166_2 C165_2 2.6(6) . . . . ?
C131_2 C161_2 C166_2 C165_2 -177.2(3) . . . . ?
C68_2 N67_2 C167_2 C163_2 -35.4(5) . . . . ?
C63_2 N67_2 C167_2 C163_2 132.0(3) . . . . ?
C164_2 C163_2 C167_2 N67_2 30.3(4) . . . . ?
C162_2 C163_2 C167_2 N67_2 -150.3(3) . . . . ?

_refine_diff_density_max         0.363
_refine_diff_density_min         -0.273
_refine_diff_density_rms         0.053




#==================================================================



