# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
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# Crystallographic Data Centre (CCDC).
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data_x1204022
_database_code_depnum_ccdc_archive 'CCDC 1472962'
_audit_update_record             
;
2016-04-07 deposited with the CCDC.
2016-05-31 downloaded from the CCDC.
;
_audit_creation_date             2016-04-07
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C92 H96 N16 O12, 6(C H4 O)'
_chemical_formula_sum            'C98 H120 N16 O18'
_chemical_formula_weight         1810.09
_chemical_absolute_configuration ad
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           96
_space_group_name_H-M_alt        'P 43 21 2'
_space_group_name_Hall           'P 4nw 2abw'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y+1/2, x+1/2, z+3/4'
'-x, -y, z+1/2'
'y+1/2, -x+1/2, z+1/4'
'x+1/2, -y+1/2, -z+1/4'
'-x+1/2, y+1/2, -z+3/4'
'y, x, -z'
'-y, -x, -z+1/2'

_cell_length_a                   15.4204(2)
_cell_length_b                   15.4204(2)
_cell_length_c                   43.9852(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     10459.2(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9417
_cell_measurement_temperature    100
_cell_measurement_theta_max      65.98
_cell_measurement_theta_min      3.04
_shelx_estimated_absorpt_T_max   0.871
_shelx_estimated_absorpt_T_min   0.795
_exptl_absorpt_coefficient_mu    0.655
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9101
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0687 before and 0.0564 after correction.
The Ratio of minimum to maximum transmission is 0.9101.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.150
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3856
_exptl_crystal_size_max          0.367
_exptl_crystal_size_mid          0.232
_exptl_crystal_size_min          0.216
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0468
_diffrn_reflns_av_unetI/netI     0.0234
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       52
_diffrn_reflns_limit_l_min       -52
_diffrn_reflns_number            71295
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        66.599
_diffrn_reflns_theta_max         66.599
_diffrn_reflns_theta_min         3.037
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'sealed tube'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.742
_reflns_Friedel_fraction_full    0.997
_reflns_Friedel_fraction_max     0.997
_reflns_number_gt                8320
_reflns_number_total             9215
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XM (Sheldrick, 2008)'
_refine_diff_density_max         0.551
_refine_diff_density_min         -0.314
_refine_diff_density_rms         0.055
_refine_ls_abs_structure_details 
;
 Flack x determined using 3264 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.10(8)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     600
_refine_ls_number_reflns         9215
_refine_ls_number_restraints     48
_refine_ls_R_factor_all          0.0707
_refine_ls_R_factor_gt           0.0652
_refine_ls_restrained_S_all      1.065
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1069P)²+5.6564P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1764
_refine_ls_wR_factor_ref         0.1815
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, {H8A,H8B,H8C} of C8, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All O(H) groups, {H24A,H24B,H24C} of C24, {H48A,H48B,H48C} of C48, {H49A,
  H49B,H49C} of C49, {H47A,H47B,H47C} of C47
2. Uiso/Uaniso restraints and constraints
Uanis(C4) \\sim Ueq, Uanis(C1) \\sim Ueq, Uanis(C7) \\sim Ueq, Uanis(C6) \\sim
Ueq, Uanis(C5) \\sim Ueq, Uanis(C3) \\sim Ueq, Uanis(C2) \\sim Ueq, Uanis(C0AA)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.01
3.a Ternary CH refined with riding coordinates:
 C21(H21), C44(H44)
3.b Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C18(H18A,H18B), C19(H19A,H19B), C20(H20A,H20B), C25(H25A,H25B),
 C41(H41A,H41B), C42(H42A,H42B), C43(H43A,H43B)
3.c Aromatic/amide H refined with riding coordinates:
 C0AA(H0AA), N2(H2), C2(H2A), C3(H3), C4(H4), N5(H5), C5(H5A), N6(H6),
 C10(H10), C12(H12), C13(H13), C15(H15), C16(H16), C27(H27), C28(H28), C29(H29),
  C30(H30), C31(H31), C33(H33), C35(H35), C36(H36), C38(H38), C39(H39), N46(H46)
3.d Tetrahedral OH refined with riding coordinates:
 O9(H9), O7(H7), O8(H8)
3.e Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C24(H24A,H24B,H24C), C49(H49A,H49B,H49C), C47(H47A,H47B,
 H47C), C48(H48A,H48B,H48C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
O1 O -0.0639(2) 0.4156(2) 0.44575(8) 0.0529(8) Uani 1 1 d . . . . .
C1 C -0.0718(3) 0.2658(3) 0.43118(14) 0.0582(13) Uani 1 1 d . U . . .
C0AA C -0.1154(4) 0.2773(4) 0.51258(19) 0.0803(19) Uani 1 1 d . U . . .
H0AA H -0.1584 0.3192 0.5077 0.096 Uiso 1 1 calc R . . . .
O2 O 0.3787(2) 0.7107(2) 0.53165(6) 0.0416(7) Uani 1 1 d . . . . .
N2 N 0.0591(3) 0.3376(3) 0.45075(9) 0.0486(9) Uani 1 1 d . . . . .
H2 H 0.0847 0.2866 0.4500 0.058 Uiso 1 1 calc R . . . .
C2 C -0.0844(5) 0.2758(6) 0.5417(2) 0.095(2) Uani 1 1 d . U . . .
H2A H -0.1092 0.3122 0.5568 0.114 Uiso 1 1 calc R . . . .
O3 O 0.5962(2) 0.6747(2) 0.53830(7) 0.0451(7) Uani 1 1 d . . . . .
N3 N 0.1043(2) 0.4112(3) 0.45999(8) 0.0424(8) Uani 1 1 d . . . . .
C3 C -0.0178(7) 0.2218(7) 0.5489(2) 0.124(3) Uani 1 1 d . U . . .
H3 H 0.0080 0.2236 0.5685 0.149 Uiso 1 1 calc R . . . .
O4 O 0.5798(2) 0.6473(2) 0.62084(7) 0.0467(7) Uani 1 1 d . . . . .
N4 N 0.4691(2) 0.7103(3) 0.49168(8) 0.0429(8) Uani 1 1 d . . . . .
C4 C 0.0106(8) 0.1664(8) 0.5279(2) 0.140(4) Uani 1 1 d . U . . .
H4 H 0.0519 0.1236 0.5336 0.168 Uiso 1 1 calc R . . . .
O5 O 0.2072(2) 0.19021(19) 0.56146(6) 0.0420(7) Uani 1 1 d . . . . .
N5 N 0.5469(3) 0.7988(2) 0.55971(9) 0.0445(9) Uani 1 1 d . . . . .
H5 H 0.5194 0.8479 0.5565 0.053 Uiso 1 1 calc R . . . .
C5 C -0.0182(7) 0.1692(7) 0.4980(2) 0.117(3) Uani 1 1 d . U . . .
H5A H 0.0101 0.1349 0.4831 0.141 Uiso 1 1 calc R . . . .
O6 O 0.2809(3) 0.0563(3) 0.61385(9) 0.0686(11) Uani 1 1 d . . . . .
N6 N 0.4619(2) 0.6690(2) 0.59085(8) 0.0400(8) Uani 1 1 d . . . . .
H6 H 0.4330 0.7056 0.5793 0.048 Uiso 1 1 calc R . . . .
C6 C -0.0883(4) 0.2217(5) 0.48952(17) 0.081(2) Uani 1 1 d . U . . .
N7 N 0.4271(3) 0.5897(2) 0.59792(8) 0.0448(9) Uani 1 1 d . . . . .
C7 C -0.1279(4) 0.2278(4) 0.45796(19) 0.079(2) Uani 1 1 d . U . . .
H7A H -0.1810 0.2636 0.4596 0.094 Uiso 1 1 calc R . . . .
H7B H -0.1464 0.1688 0.4520 0.094 Uiso 1 1 calc R . . . .
N8 N 0.1652(3) 0.1953(3) 0.60999(8) 0.0488(9) Uani 1 1 d . . . . .
C8 C -0.1333(4) 0.2898(4) 0.40494(17) 0.082(2) Uani 1 1 d . . . . .
H8A H -0.0994 0.3115 0.3877 0.098 Uiso 1 1 calc GR . . . .
H8B H -0.1737 0.3348 0.4117 0.098 Uiso 1 1 calc GR . . . .
H8C H -0.1660 0.2383 0.3987 0.098 Uiso 1 1 calc GR . . . .
C9 C -0.0251(3) 0.3470(3) 0.44303(11) 0.0457(10) Uani 1 1 d . . . . .
C10 C 0.1853(3) 0.4014(3) 0.46425(10) 0.0413(9) Uani 1 1 d . . . . .
H10 H 0.2109 0.3460 0.4613 0.050 Uiso 1 1 calc R . . . .
C11 C 0.2392(3) 0.4740(3) 0.47352(9) 0.0370(9) Uani 1 1 d . . . . .
C12 C 0.2035(3) 0.5544(3) 0.48108(10) 0.0432(10) Uani 1 1 d . . . . .
H12 H 0.1426 0.5626 0.4797 0.052 Uiso 1 1 calc R . . . .
C13 C 0.2559(3) 0.6224(3) 0.49065(10) 0.0385(9) Uani 1 1 d . . . . .
H13 H 0.2308 0.6764 0.4962 0.046 Uiso 1 1 calc R . . . .
C14 C 0.3460(3) 0.6110(3) 0.49211(9) 0.0377(9) Uani 1 1 d . . . . .
C15 C 0.3818(3) 0.5333(3) 0.48356(9) 0.0385(9) Uani 1 1 d . . . . .
H15 H 0.4430 0.5263 0.4837 0.046 Uiso 1 1 calc R . . . .
C16 C 0.3293(3) 0.4652(3) 0.47471(9) 0.0386(9) Uani 1 1 d . . . . .
H16 H 0.3549 0.4113 0.4693 0.046 Uiso 1 1 calc R . . . .
C17 C 0.3989(3) 0.6818(3) 0.50618(9) 0.0377(9) Uani 1 1 d . . . . .
C18 C 0.4926(3) 0.6939(4) 0.45941(11) 0.0526(11) Uani 1 1 d . . . . .
H18A H 0.4403 0.6909 0.4464 0.063 Uiso 1 1 calc R . . . .
H18B H 0.5259 0.6393 0.4573 0.063 Uiso 1 1 calc R . . . .
C19 C 0.5482(3) 0.7725(4) 0.45151(11) 0.0559(12) Uani 1 1 d . . . . .
H19A H 0.5119 0.8222 0.4451 0.067 Uiso 1 1 calc R . . . .
H19B H 0.5902 0.7588 0.4352 0.067 Uiso 1 1 calc R . . . .
C20 C 0.5946(3) 0.7913(3) 0.48188(11) 0.0469(10) Uani 1 1 d . . . . .
H20A H 0.6437 0.7510 0.4850 0.056 Uiso 1 1 calc R . . . .
H20B H 0.6164 0.8517 0.4825 0.056 Uiso 1 1 calc R . . . .
C21 C 0.5243(3) 0.7771(3) 0.50556(10) 0.0423(9) Uani 1 1 d . . . . .
H21 H 0.4905 0.8317 0.5087 0.051 Uiso 1 1 calc R . . . .
C22 C 0.5599(3) 0.7438(3) 0.53597(10) 0.0398(9) Uani 1 1 d . . . . .
C23 C 0.5773(3) 0.7789(3) 0.59040(10) 0.0461(11) Uani 1 1 d . . . . .
C24 C 0.6761(3) 0.7771(3) 0.59209(12) 0.0521(12) Uani 1 1 d . . . . .
H24A H 0.6942 0.7668 0.6131 0.078 Uiso 1 1 calc GR . . . .
H24B H 0.6993 0.8329 0.5851 0.078 Uiso 1 1 calc GR . . . .
H24C H 0.6983 0.7306 0.5791 0.078 Uiso 1 1 calc GR . . . .
C25 C 0.5395(4) 0.8522(3) 0.61134(12) 0.0552(13) Uani 1 1 d . . . . .
H25A H 0.5709 0.9068 0.6070 0.066 Uiso 1 1 calc R . . . .
H25B H 0.4779 0.8614 0.6059 0.066 Uiso 1 1 calc R . . . .
C26 C 0.5451(4) 0.8346(3) 0.64466(13) 0.0607(14) Uani 1 1 d . . . . .
C27 C 0.6222(5) 0.8552(4) 0.66097(14) 0.0710(17) Uani 1 1 d . . . . .
H27 H 0.6693 0.8821 0.6507 0.085 Uiso 1 1 calc R . . . .
C28 C 0.6290(5) 0.8363(5) 0.69146(16) 0.081(2) Uani 1 1 d . . . . .
H28 H 0.6811 0.8492 0.7020 0.098 Uiso 1 1 calc R . . . .
C29 C 0.5621(6) 0.7994(5) 0.70642(16) 0.0811(19) Uani 1 1 d . . . . .
H29 H 0.5679 0.7856 0.7274 0.097 Uiso 1 1 calc R . . . .
C30 C 0.4860(6) 0.7817(5) 0.69174(15) 0.086(2) Uani 1 1 d . . . . .
H30 H 0.4383 0.7584 0.7027 0.103 Uiso 1 1 calc R . . . .
C31 C 0.4784(5) 0.7981(4) 0.66032(13) 0.0657(15) Uani 1 1 d . . . . .
H31 H 0.4263 0.7836 0.6500 0.079 Uiso 1 1 calc R . . . .
C32 C 0.5411(3) 0.6903(3) 0.60174(10) 0.0432(10) Uani 1 1 d . . . . .
C33 C 0.3626(3) 0.5680(3) 0.58158(10) 0.0424(10) Uani 1 1 d . . . . .
H33 H 0.3412 0.6077 0.5669 0.051 Uiso 1 1 calc R . . . .
C34 C 0.3202(3) 0.4831(3) 0.58485(10) 0.0408(9) Uani 1 1 d . . . . .
C35 C 0.2596(3) 0.4588(3) 0.56251(10) 0.0462(10) Uani 1 1 d . . . . .
H35 H 0.2443 0.4983 0.5468 0.055 Uiso 1 1 calc R . . . .
C36 C 0.2218(3) 0.3765(3) 0.56339(10) 0.0456(10) Uani 1 1 d . . . . .
H36 H 0.1841 0.3586 0.5475 0.055 Uiso 1 1 calc R . . . .
C37 C 0.2393(3) 0.3211(3) 0.58734(9) 0.0423(10) Uani 1 1 d . . . . .
C38 C 0.2985(3) 0.3454(3) 0.60956(11) 0.0505(11) Uani 1 1 d . . . . .
H38 H 0.3118 0.3064 0.6256 0.061 Uiso 1 1 calc R . . . .
C39 C 0.3380(3) 0.4250(3) 0.60867(11) 0.0509(11) Uani 1 1 d . . . . .
H39 H 0.3777 0.4409 0.6242 0.061 Uiso 1 1 calc R . . . .
C40 C 0.2020(3) 0.2310(3) 0.58581(9) 0.0425(9) Uani 1 1 d . . . . .
C41 C 0.1452(4) 0.2348(4) 0.63953(11) 0.0685(16) Uani 1 1 d . . . . .
H41A H 0.1261 0.2957 0.6372 0.082 Uiso 1 1 calc R . . . .
H41B H 0.1957 0.2325 0.6534 0.082 Uiso 1 1 calc R . . . .
C42 C 0.0719(5) 0.1771(4) 0.65058(12) 0.0744(18) Uani 1 1 d . . . . .
H42A H 0.0679 0.1783 0.6730 0.089 Uiso 1 1 calc R . . . .
H42B H 0.0158 0.1961 0.6419 0.089 Uiso 1 1 calc R . . . .
C43 C 0.0951(4) 0.0890(4) 0.63964(11) 0.0626(14) Uani 1 1 d . . . . .
H43A H 0.0432 0.0514 0.6385 0.075 Uiso 1 1 calc R . . . .
H43B H 0.1385 0.0616 0.6532 0.075 Uiso 1 1 calc R . . . .
C44 C 0.1330(3) 0.1054(3) 0.60794(10) 0.0472(10) Uani 1 1 d . . . . .
H44 H 0.0872 0.1002 0.5919 0.057 Uiso 1 1 calc R . . . .
C45 C 0.2103(3) 0.0471(3) 0.60068(11) 0.0516(12) Uani 1 1 d . . . . .
N46 N 0.1989(3) -0.0100(2) 0.57839(9) 0.0475(9) Uani 1 1 d . . . . .
H46 H 0.1486 -0.0107 0.5689 0.057 Uiso 1 1 calc R . . . .
O9 O -0.0117(2) 0.5408(3) 0.49058(10) 0.0623(10) Uani 1 1 d . . . . .
H9 H -0.0176 0.5037 0.4767 0.093 Uiso 1 1 calc R . . . .
C49 C 0.0054(4) 0.4981(4) 0.51872(14) 0.0689(15) Uani 1 1 d . . . . .
H49A H -0.0263 0.4430 0.5194 0.103 Uiso 1 1 calc GR . . . .
H49B H -0.0135 0.5350 0.5356 0.103 Uiso 1 1 calc GR . . . .
H49C H 0.0678 0.4868 0.5205 0.103 Uiso 1 1 calc GR . . . .
O7 O 0.3487(4) 0.9152(6) 0.38615(19) 0.159(4) Uani 1 1 d . . . . .
H7 H 0.3633 0.8779 0.3732 0.239 Uiso 1 1 calc R . . . .
C47 C 0.4107(8) 0.9777(7) 0.3878(3) 0.134(4) Uani 1 1 d . . . . .
H47A H 0.4272 0.9957 0.3672 0.201 Uiso 1 1 calc GR . . . .
H47B H 0.4617 0.9547 0.3984 0.201 Uiso 1 1 calc GR . . . .
H47C H 0.3880 1.0277 0.3990 0.201 Uiso 1 1 calc GR . . . .
O8 O 0.5451(3) 0.5169(3) 0.33081(12) 0.0859(14) Uani 1 1 d . . . . .
H8 H 0.5962 0.5351 0.3324 0.129 Uiso 1 1 calc R . . . .
C48 C 0.5459(10) 0.4377(8) 0.3205(2) 0.140(4) Uani 1 1 d . . . . .
H48A H 0.5769 0.4361 0.3010 0.211 Uiso 1 1 calc GR . . . .
H48B H 0.4862 0.4176 0.3175 0.211 Uiso 1 1 calc GR . . . .
H48C H 0.5752 0.3998 0.3351 0.211 Uiso 1 1 calc GR . . . .


_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
O1 C9 1.222(6) . ?
C1 C7 1.574(9) . ?
C1 C8 1.539(7) . ?
C1 C9 1.535(7) . ?
C1 N46 1.467(7) 7_556 ?
C0AA H0AA 0.9500 . ?
C0AA C2 1.367(11) . ?
C0AA C6 1.393(10) . ?
O2 C17 1.245(5) . ?
N2 H2 0.8800 . ?
N2 N3 1.391(5) . ?
N2 C9 1.351(6) . ?
C2 H2A 0.9500 . ?
C2 C3 1.359(11) . ?
O3 C22 1.209(5) . ?
N3 C10 1.273(6) . ?
C3 H3 0.9500 . ?
C3 C4 1.331(13) . ?
O4 C32 1.225(5) . ?
N4 C17 1.332(6) . ?
N4 C18 1.486(6) . ?
N4 C21 1.469(6) . ?
C4 H4 0.9500 . ?
C4 C5 1.388(13) . ?
O5 C40 1.245(5) . ?
N5 H5 0.8800 . ?
N5 C22 1.360(6) . ?
N5 C23 1.461(6) . ?
C5 H5A 0.9500 . ?
C5 C6 1.401(11) . ?
O6 C45 1.241(6) . ?
N6 H6 0.8800 . ?
N6 N7 1.371(5) . ?
N6 C32 1.353(6) . ?
C6 C7 1.519(11) . ?
N7 C33 1.272(6) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
N8 C40 1.326(6) . ?
N8 C41 1.468(6) . ?
N8 C44 1.475(6) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C10 H10 0.9500 . ?
C10 C11 1.453(6) . ?
C11 C12 1.396(6) . ?
C11 C16 1.396(6) . ?
C12 H12 0.9500 . ?
C12 C13 1.390(6) . ?
C13 H13 0.9500 . ?
C13 C14 1.402(6) . ?
C14 C15 1.370(6) . ?
C14 C17 1.496(6) . ?
C15 H15 0.9500 . ?
C15 C16 1.383(6) . ?
C16 H16 0.9500 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C19 1.525(7) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.543(7) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C21 1.519(6) . ?
C21 H21 1.0000 . ?
C21 C22 1.534(6) . ?
C23 C24 1.526(7) . ?
C23 C25 1.570(7) . ?
C23 C32 1.558(6) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.493(8) . ?
C26 C27 1.425(8) . ?
C26 C31 1.359(9) . ?
C27 H27 0.9500 . ?
C27 C28 1.376(9) . ?
C28 H28 0.9500 . ?
C28 C29 1.349(11) . ?
C29 H29 0.9500 . ?
C29 C30 1.366(11) . ?
C30 H30 0.9500 . ?
C30 C31 1.410(9) . ?
C31 H31 0.9500 . ?
C33 H33 0.9500 . ?
C33 C34 1.469(6) . ?
C34 C35 1.408(7) . ?
C34 C39 1.406(6) . ?
C35 H35 0.9500 . ?
C35 C36 1.396(7) . ?
C36 H36 0.9500 . ?
C36 C37 1.384(6) . ?
C37 C38 1.390(7) . ?
C37 C40 1.504(6) . ?
C38 H38 0.9500 . ?
C38 C39 1.370(7) . ?
C39 H39 0.9500 . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 C42 1.518(8) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 C43 1.485(9) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 C44 1.533(6) . ?
C44 H44 1.0000 . ?
C44 C45 1.528(7) . ?
C45 N46 1.329(7) . ?
N46 C1 1.467(7) 7_556 ?
N46 H46 0.8800 . ?
O9 H9 0.8400 . ?
O9 C49 1.427(7) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
O7 H7 0.8400 . ?
O7 C47 1.359(13) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
O8 H8 0.8400 . ?
O8 C48 1.303(11) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C8 C1 C7 108.2(5) . . ?
C9 C1 C7 107.9(5) . . ?
C9 C1 C8 110.4(4) . . ?
N46 C1 C7 108.0(4) 7_556 . ?
N46 C1 C8 110.7(5) 7_556 . ?
N46 C1 C9 111.5(4) 7_556 . ?
C2 C0AA H0AA 117.7 . . ?
C2 C0AA C6 124.5(7) . . ?
C6 C0AA H0AA 117.7 . . ?
N3 N2 H2 121.1 . . ?
C9 N2 H2 121.1 . . ?
C9 N2 N3 117.9(4) . . ?
C0AA C2 H2A 120.3 . . ?
C3 C2 C0AA 119.5(9) . . ?
C3 C2 H2A 120.3 . . ?
C10 N3 N2 116.0(4) . . ?
C2 C3 H3 120.6 . . ?
C4 C3 C2 118.7(10) . . ?
C4 C3 H3 120.6 . . ?
C17 N4 C18 126.8(4) . . ?
C17 N4 C21 120.2(4) . . ?
C21 N4 C18 112.0(4) . . ?
C3 C4 H4 119.0 . . ?
C3 C4 C5 122.0(9) . . ?
C5 C4 H4 119.0 . . ?
C22 N5 H5 118.9 . . ?
C22 N5 C23 122.1(4) . . ?
C23 N5 H5 118.9 . . ?
C4 C5 H5A 119.4 . . ?
C4 C5 C6 121.2(8) . . ?
C6 C5 H5A 119.4 . . ?
N7 N6 H6 120.3 . . ?
C32 N6 H6 120.3 . . ?
C32 N6 N7 119.3(4) . . ?
C0AA C6 C5 113.1(8) . . ?
C0AA C6 C7 120.4(6) . . ?
C5 C6 C7 126.2(7) . . ?
C33 N7 N6 114.4(4) . . ?
C1 C7 H7A 107.5 . . ?
C1 C7 H7B 107.5 . . ?
C6 C7 C1 119.1(5) . . ?
C6 C7 H7A 107.5 . . ?
C6 C7 H7B 107.5 . . ?
H7A C7 H7B 107.0 . . ?
C40 N8 C41 128.9(5) . . ?
C40 N8 C44 119.0(4) . . ?
C41 N8 C44 111.9(4) . . ?
C1 C8 H8A 109.5 . . ?
C1 C8 H8B 109.5 . . ?
C1 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
O1 C9 C1 120.7(4) . . ?
O1 C9 N2 122.6(4) . . ?
N2 C9 C1 116.7(4) . . ?
N3 C10 H10 119.6 . . ?
N3 C10 C11 120.8(4) . . ?
C11 C10 H10 119.6 . . ?
C12 C11 C10 121.7(4) . . ?
C12 C11 C16 118.1(4) . . ?
C16 C11 C10 120.3(4) . . ?
C11 C12 H12 119.6 . . ?
C13 C12 C11 120.8(4) . . ?
C13 C12 H12 119.6 . . ?
C12 C13 H13 120.2 . . ?
C12 C13 C14 119.7(4) . . ?
C14 C13 H13 120.2 . . ?
C13 C14 C17 117.8(4) . . ?
C15 C14 C13 119.7(4) . . ?
C15 C14 C17 122.1(4) . . ?
C14 C15 H15 119.8 . . ?
C14 C15 C16 120.4(4) . . ?
C16 C15 H15 119.8 . . ?
C11 C16 H16 119.4 . . ?
C15 C16 C11 121.2(4) . . ?
C15 C16 H16 119.4 . . ?
O2 C17 N4 121.1(4) . . ?
O2 C17 C14 119.8(4) . . ?
N4 C17 C14 119.0(4) . . ?
N4 C18 H18A 111.2 . . ?
N4 C18 H18B 111.2 . . ?
N4 C18 C19 102.6(4) . . ?
H18A C18 H18B 109.2 . . ?
C19 C18 H18A 111.2 . . ?
C19 C18 H18B 111.2 . . ?
C18 C19 H19A 111.3 . . ?
C18 C19 H19B 111.3 . . ?
C18 C19 C20 102.3(4) . . ?
H19A C19 H19B 109.2 . . ?
C20 C19 H19A 111.3 . . ?
C20 C19 H19B 111.3 . . ?
C19 C20 H20A 111.0 . . ?
C19 C20 H20B 111.0 . . ?
H20A C20 H20B 109.0 . . ?
C21 C20 C19 103.6(4) . . ?
C21 C20 H20A 111.0 . . ?
C21 C20 H20B 111.0 . . ?
N4 C21 C20 103.3(4) . . ?
N4 C21 H21 110.3 . . ?
N4 C21 C22 109.6(3) . . ?
C20 C21 H21 110.3 . . ?
C20 C21 C22 113.0(4) . . ?
C22 C21 H21 110.3 . . ?
O3 C22 N5 123.6(4) . . ?
O3 C22 C21 122.3(4) . . ?
N5 C22 C21 114.1(4) . . ?
N5 C23 C24 111.6(4) . . ?
N5 C23 C25 105.8(4) . . ?
N5 C23 C32 111.4(3) . . ?
C24 C23 C25 110.8(4) . . ?
C24 C23 C32 109.0(4) . . ?
C32 C23 C25 108.1(4) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 108.5 . . ?
C23 C25 H25B 108.5 . . ?
H25A C25 H25B 107.5 . . ?
C26 C25 C23 115.1(4) . . ?
C26 C25 H25A 108.5 . . ?
C26 C25 H25B 108.5 . . ?
C27 C26 C25 120.1(6) . . ?
C31 C26 C25 122.0(5) . . ?
C31 C26 C27 117.9(6) . . ?
C26 C27 H27 119.8 . . ?
C28 C27 C26 120.4(7) . . ?
C28 C27 H27 119.8 . . ?
C27 C28 H28 119.8 . . ?
C29 C28 C27 120.4(7) . . ?
C29 C28 H28 119.8 . . ?
C28 C29 H29 119.7 . . ?
C28 C29 C30 120.7(7) . . ?
C30 C29 H29 119.7 . . ?
C29 C30 H30 120.0 . . ?
C29 C30 C31 119.9(8) . . ?
C31 C30 H30 120.0 . . ?
C26 C31 C30 120.5(7) . . ?
C26 C31 H31 119.7 . . ?
C30 C31 H31 119.7 . . ?
O4 C32 N6 123.5(4) . . ?
O4 C32 C23 121.3(4) . . ?
N6 C32 C23 115.0(4) . . ?
N7 C33 H33 119.1 . . ?
N7 C33 C34 121.8(4) . . ?
C34 C33 H33 119.1 . . ?
C35 C34 C33 117.7(4) . . ?
C39 C34 C33 123.6(4) . . ?
C39 C34 C35 118.7(4) . . ?
C34 C35 H35 120.0 . . ?
C36 C35 C34 120.0(4) . . ?
C36 C35 H35 120.0 . . ?
C35 C36 H36 119.9 . . ?
C37 C36 C35 120.1(4) . . ?
C37 C36 H36 119.9 . . ?
C36 C37 C38 119.7(4) . . ?
C36 C37 C40 117.6(4) . . ?
C38 C37 C40 122.2(4) . . ?
C37 C38 H38 119.5 . . ?
C39 C38 C37 121.0(4) . . ?
C39 C38 H38 119.5 . . ?
C34 C39 H39 119.8 . . ?
C38 C39 C34 120.4(5) . . ?
C38 C39 H39 119.8 . . ?
O5 C40 N8 120.5(4) . . ?
O5 C40 C37 118.7(4) . . ?
N8 C40 C37 120.7(4) . . ?
N8 C41 H41A 111.5 . . ?
N8 C41 H41B 111.5 . . ?
N8 C41 C42 101.3(4) . . ?
H41A C41 H41B 109.3 . . ?
C42 C41 H41A 111.5 . . ?
C42 C41 H41B 111.5 . . ?
C41 C42 H42A 110.8 . . ?
C41 C42 H42B 110.8 . . ?
H42A C42 H42B 108.9 . . ?
C43 C42 C41 104.7(5) . . ?
C43 C42 H42A 110.8 . . ?
C43 C42 H42B 110.8 . . ?
C42 C43 H43A 111.0 . . ?
C42 C43 H43B 111.0 . . ?
C42 C43 C44 103.6(4) . . ?
H43A C43 H43B 109.0 . . ?
C44 C43 H43A 111.0 . . ?
C44 C43 H43B 111.0 . . ?
N8 C44 C43 103.1(4) . . ?
N8 C44 H44 110.9 . . ?
N8 C44 C45 107.7(4) . . ?
C43 C44 H44 110.9 . . ?
C45 C44 C43 113.0(4) . . ?
C45 C44 H44 110.9 . . ?
O6 C45 C44 121.3(5) . . ?
O6 C45 N46 122.4(5) . . ?
N46 C45 C44 116.2(4) . . ?
C1 N46 H46 118.4 7_556 . ?
C45 N46 C1 123.3(4) . 7_556 ?
C45 N46 H46 118.4 . . ?
C49 O9 H9 109.5 . . ?
O9 C49 H49A 109.5 . . ?
O9 C49 H49B 109.5 . . ?
O9 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C47 O7 H7 109.5 . . ?
O7 C47 H47A 109.5 . . ?
O7 C47 H47B 109.5 . . ?
O7 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C48 O8 H8 109.5 . . ?
O8 C48 H48A 109.5 . . ?
O8 C48 H48B 109.5 . . ?
O8 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C0AA C2 C3 C4 -5.7(16) . . . . ?
C0AA C6 C7 C1 108.1(7) . . . . ?
N2 N3 C10 C11 179.1(4) . . . . ?
C2 C0AA C6 C5 -6.8(11) . . . . ?
C2 C0AA C6 C7 179.1(7) . . . . ?
C2 C3 C4 C5 8(2) . . . . ?
N3 N2 C9 O1 -4.9(7) . . . . ?
N3 N2 C9 C1 176.6(4) . . . . ?
N3 C10 C11 C12 6.6(6) . . . . ?
N3 C10 C11 C16 -172.6(4) . . . . ?
C3 C4 C5 C6 -10(2) . . . . ?
N4 C18 C19 C20 33.8(5) . . . . ?
N4 C21 C22 O3 51.7(5) . . . . ?
N4 C21 C22 N5 -128.4(4) . . . . ?
C4 C5 C6 C0AA 8.7(15) . . . . ?
C4 C5 C6 C7 -177.6(10) . . . . ?
N5 C23 C25 C26 166.6(5) . . . . ?
N5 C23 C32 O4 153.8(4) . . . . ?
N5 C23 C32 N6 -31.4(5) . . . . ?
C5 C6 C7 C1 -65.2(10) . . . . ?
O6 C45 N46 C1 4.8(7) . . . 7_556 ?
N6 N7 C33 C34 176.6(4) . . . . ?
C6 C0AA C2 C3 5.5(13) . . . . ?
N7 N6 C32 O4 -9.6(6) . . . . ?
N7 N6 C32 C23 175.7(4) . . . . ?
N7 C33 C34 C35 -169.3(4) . . . . ?
N7 C33 C34 C39 9.7(7) . . . . ?
C7 C1 C9 O1 -77.6(6) . . . . ?
C7 C1 C9 N2 101.0(5) . . . . ?
N8 C41 C42 C43 36.1(6) . . . . ?
N8 C44 C45 O6 43.7(5) . . . . ?
N8 C44 C45 N46 -132.5(4) . . . . ?
C8 C1 C7 C6 -163.5(5) . . . . ?
C8 C1 C9 O1 40.4(7) . . . . ?
C8 C1 C9 N2 -141.0(5) . . . . ?
C9 C1 C7 C6 -44.1(7) . . . . ?
C9 N2 N3 C10 -173.5(4) . . . . ?
C10 C11 C12 C13 178.3(4) . . . . ?
C10 C11 C16 C15 -179.8(4) . . . . ?
C11 C12 C13 C14 1.4(6) . . . . ?
C12 C11 C16 C15 1.0(6) . . . . ?
C12 C13 C14 C15 1.2(6) . . . . ?
C12 C13 C14 C17 -172.5(4) . . . . ?
C13 C14 C15 C16 -2.7(6) . . . . ?
C13 C14 C17 O2 50.9(5) . . . . ?
C13 C14 C17 N4 -131.9(4) . . . . ?
C14 C15 C16 C11 1.6(6) . . . . ?
C15 C14 C17 O2 -122.6(5) . . . . ?
C15 C14 C17 N4 54.6(5) . . . . ?
C16 C11 C12 C13 -2.5(6) . . . . ?
C17 N4 C18 C19 153.2(4) . . . . ?
C17 N4 C21 C20 -179.2(4) . . . . ?
C17 N4 C21 C22 60.1(5) . . . . ?
C17 C14 C15 C16 170.7(4) . . . . ?
C18 N4 C17 O2 -168.3(4) . . . . ?
C18 N4 C17 C14 14.5(6) . . . . ?
C18 N4 C21 C20 -9.4(5) . . . . ?
C18 N4 C21 C22 -130.1(4) . . . . ?
C18 C19 C20 C21 -40.5(5) . . . . ?
C19 C20 C21 N4 30.6(5) . . . . ?
C19 C20 C21 C22 148.9(4) . . . . ?
C20 C21 C22 O3 -62.9(5) . . . . ?
C20 C21 C22 N5 117.0(4) . . . . ?
C21 N4 C17 O2 -0.2(6) . . . . ?
C21 N4 C17 C14 -177.4(4) . . . . ?
C21 N4 C18 C19 -15.7(5) . . . . ?
C22 N5 C23 C24 66.3(5) . . . . ?
C22 N5 C23 C25 -173.1(4) . . . . ?
C22 N5 C23 C32 -55.9(6) . . . . ?
C23 N5 C22 O3 0.8(7) . . . . ?
C23 N5 C22 C21 -179.1(4) . . . . ?
C23 C25 C26 C27 85.1(6) . . . . ?
C23 C25 C26 C31 -94.1(6) . . . . ?
C24 C23 C25 C26 -72.2(6) . . . . ?
C24 C23 C32 O4 30.1(6) . . . . ?
C24 C23 C32 N6 -155.1(4) . . . . ?
C25 C23 C32 O4 -90.4(5) . . . . ?
C25 C23 C32 N6 84.4(4) . . . . ?
C25 C26 C27 C28 -177.6(5) . . . . ?
C25 C26 C31 C30 179.5(5) . . . . ?
C26 C27 C28 C29 -1.2(10) . . . . ?
C27 C26 C31 C30 0.2(8) . . . . ?
C27 C28 C29 C30 -1.2(11) . . . . ?
C28 C29 C30 C31 3.1(10) . . . . ?
C29 C30 C31 C26 -2.6(9) . . . . ?
C31 C26 C27 C28 1.7(8) . . . . ?
C32 N6 N7 C33 -165.3(4) . . . . ?
C32 C23 C25 C26 47.2(6) . . . . ?
C33 C34 C35 C36 175.7(4) . . . . ?
C33 C34 C39 C38 -177.3(5) . . . . ?
C34 C35 C36 C37 4.5(7) . . . . ?
C35 C34 C39 C38 1.6(7) . . . . ?
C35 C36 C37 C38 -3.9(7) . . . . ?
C35 C36 C37 C40 -175.5(4) . . . . ?
C36 C37 C38 C39 2.1(7) . . . . ?
C36 C37 C40 O5 44.7(6) . . . . ?
C36 C37 C40 N8 -136.0(5) . . . . ?
C37 C38 C39 C34 -1.0(8) . . . . ?
C38 C37 C40 O5 -126.7(5) . . . . ?
C38 C37 C40 N8 52.5(7) . . . . ?
C39 C34 C35 C36 -3.4(7) . . . . ?
C40 N8 C41 C42 155.8(6) . . . . ?
C40 N8 C44 C43 -179.4(5) . . . . ?
C40 N8 C44 C45 60.9(5) . . . . ?
C40 C37 C38 C39 173.4(4) . . . . ?
C41 N8 C40 O5 -173.5(5) . . . . ?
C41 N8 C40 C37 7.3(8) . . . . ?
C41 N8 C44 C43 -3.2(6) . . . . ?
C41 N8 C44 C45 -122.9(5) . . . . ?
C41 C42 C43 C44 -38.9(6) . . . . ?
C42 C43 C44 N8 25.8(6) . . . . ?
C42 C43 C44 C45 141.7(5) . . . . ?
C43 C44 C45 O6 -69.6(6) . . . . ?
C43 C44 C45 N46 114.2(5) . . . . ?
C44 N8 C40 O5 2.0(7) . . . . ?
C44 N8 C40 C37 -177.3(4) . . . . ?
C44 N8 C41 C42 -20.0(7) . . . . ?
C44 C45 N46 C1 -179.0(4) . . . 7_556 ?
N46 C1 C7 C6 76.5(6) 7_556 . . . ?
N46 C1 C9 O1 164.0(5) 7_556 . . . ?
N46 C1 C9 N2 -17.5(7) 7_556 . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.127 0.127 0.000 305.7 76.6 ?
2 -0.127 -0.127 0.500 305.7 76.5 ?
3 0.373 0.627 0.750 305.7 76.5 ?
4 -0.373 0.373 0.250 305.7 76.6 ?
5 0.215 0.215 0.500 18.3 1.2 ?
6 0.285 0.715 0.250 18.3 1.2 ?
7 0.715 0.285 0.750 18.3 1.2 ?
8 0.785 0.785 0.000 18.3 1.2 ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_x1007002
_database_code_depnum_ccdc_archive 'CCDC 1473313'
_audit_update_record             
;
2016-04-08 deposited with the CCDC.
2016-05-31 downloaded from the CCDC.
;
_audit_creation_date             2016-04-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
# end Validation Reply Form
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C68 H80 N16 O12'
_chemical_formula_sum            'C68 H80 N16 O12'
_chemical_formula_weight         1313.48
_chemical_absolute_configuration ad
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   22.2194(6)
_cell_length_b                   26.8073(8)
_cell_length_c                   30.7909(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     18340.4(9)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9951
_cell_measurement_temperature    100
_cell_measurement_theta_max      62.46
_cell_measurement_theta_min      2.19
_shelx_estimated_absorpt_T_max   0.959
_shelx_estimated_absorpt_T_min   0.805
_exptl_absorpt_coefficient_mu    0.549
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7763
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0738 before and 0.0605 after correction.
The Ratio of minimum to maximum transmission is 0.7763.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    0.951
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             5568
_exptl_crystal_size_max          0.414
_exptl_crystal_size_mid          0.198
_exptl_crystal_size_min          0.076
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1007
_diffrn_reflns_av_unetI/netI     0.1206
_diffrn_reflns_Laue_measured_fraction_full 0.968
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            40540
_diffrn_reflns_point_group_measured_fraction_full 0.918
_diffrn_reflns_point_group_measured_fraction_max 0.918
_diffrn_reflns_theta_full        49.995
_diffrn_reflns_theta_max         49.995
_diffrn_reflns_theta_min         2.185
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'sealed tube'
_diffrn_source_current           40.0
_diffrn_source_power             1.6
_diffrn_source_voltage           40.0
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.748
_reflns_Friedel_fraction_full    0.859
_reflns_Friedel_fraction_max     0.859
_reflns_number_gt                11145
_reflns_number_total             17305
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v7.68A (Bruker, 2009)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XM (Sheldrick, 2008)'
_refine_diff_density_max         0.243
_refine_diff_density_min         -0.315
_refine_diff_density_rms         0.046
_refine_ls_abs_structure_details 
;
 Flack x determined using 3129 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.4(2)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.945
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1649
_refine_ls_number_reflns         17305
_refine_ls_number_restraints     2719
_refine_ls_R_factor_all          0.0995
_refine_ls_R_factor_gt           0.0743
_refine_ls_restrained_S_all      0.919
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1101P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1892
_refine_ls_wR_factor_ref         0.2046
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C93-N89
 1.4 with sigma of 0.02
 C28-N30 = C28-C27
 1.5 with sigma of 0.02
 N24-C27 = N24-C22
 1.5 with sigma of 0.02
 C21-C20
 1.5 with sigma of 0.02
 C20-C19
 1.5 with sigma of 0.02
 C19-C18
 1.5 with sigma of 0.02
 C18-N17
 1.5 with sigma of 0.02
 C21-N17
 1.5 with sigma of 0.02
 O140-C139
 1.2 with sigma of 0.02
 O123-C122
 1.2 with sigma of 0.02
 C121-C122 = N124-C122
 1.5 with sigma of 0.02
 C9-C8
 1.5 with sigma of 0.02
 N7-C8
 1.3 with sigma of 0.02
 O95-C94
 1.2 with sigma of 0.02
 O29-C28
 1.2 with sigma of 0.02
 O16-C15
 1.2 with sigma of 0.02
 N155-C156
 1.3 with sigma of 0.02
 O116-C115
 1.2 with sigma of 0.02
 N141-C139 = C139-C136
 1.4 with sigma of 0.02
 O147-C146
 1.2 with sigma of 0.02
 N148-C146 = N148-C151
 1.45 with sigma of 0.02
 N96-C3 = N96-C94
 1.45 with sigma of 0.02
 C92-C91 = C92-C93 = C90-C91
 1.5 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms restrained to be isotropic: with sigma of 0.05 and sigma
for terminal atoms of 0.1
4. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5.a Ternary CH refined with riding coordinates:
 C21(H21), C45(H45), C69(H69), C93(H93), C121(H121), C145(H145), C169(H169),
 C193(H193)
5.b Secondary CH2 refined with riding coordinates:
 C18(H18A,H18B), C19(H19A,H19B), C20(H20A,H20B), C42(H42A,H42B), C43(H43A,
 H43B), C44(H44A,H44B), C66(H66A,H66B), C67(H67A,H67B), C68(H68A,H68B),
 C90(H90A,H90B), C91(H91A,H91B), C92(H92A,H92B), C118(H11A,H11B), C119(H11C,
 H11D), C120(H12A,H12B), C142(H14A,H14B), C143(H14C,H14D), C144(H14E,H14F),
 C166(H16A,H16B), C167(H16C,H16D), C168(H16E,H16F), C190(H19C,H19D), C191(H19E,
 H19F), C192(H19G,H19H)
5.c Aromatic/amide H refined with riding coordinates:
 C8(H8), C13(H13), C14(H14), C10(H10), C11(H11), C32(H32), C38(H38), C37(H37),
 C35(H35), C34(H34), C56(H56), C59(H59), C58(H58), C62(H62), C61(H61), C80(H80),
  C82(H82), C86(H86), C85(H85), C83(H83), C108(H108), C113(H113), C114(H114),
 C110(H110), C111(H111), C132(H132), C134(H134), C135(H135), C137(H137),
 C138(H138), C156(H156), C161(H161), C162(H162), C158(H158), C159(H159),
 C180(H180), C186(H186), C182(H182), C183(H183), C185(H185), N6(H6), N24(H24),
 N30(H30), N48(H48), N54(H54), N72(H72), N78(H78), N96(H96), N106(H106),
 N124(H124), N130(H130), N148(H148), N154(H154), N172(H172), N178(H178),
 N196(H196)
5.d Fitted hexagon refined as free rotating group:
 C12(C13,C14,C9,C10,C11), C33(C38,C37,C36,C35,C34), C59(C58,C57,C62,C61,C60),
 C82(C81,C86,C85,C84,C83), C112(C113,C114,C109,C110,C111), C133(C134,C135,C136,
 C137,C138), C161(C162,C157,C158,C159,C160), C186(C181,C182,C183,C184,C185)
5.e Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C2(H2A,H2B,H2C), C25(H25A,H25B,H25C), C26(H26A,H26B,H26C),
 C49(H49A,H49B,H49C), C50(H50A,H50B,H50C), C73(H73A,H73B,H73C), C74(H74A,H74B,
 H74C), C101(H10A,H10B,H10C), C102(H10D,H10E,H10F), C125(H12C,H12D,H12E),
 C126(H12F,H12G,H12H), C149(H14G,H14H,H14I), C150(H15A,H15B,H15C), C173(H17A,
 H17B,H17C), C174(H17D,H17E,H17F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.3745(12) 0.2344(6) 1.0544(6) 0.173(8) Uani 1 1 d . U . . .
H1A H 0.3331 0.2256 1.0619 0.259 Uiso 1 1 calc GR . . . .
H1B H 0.4005 0.2298 1.0798 0.259 Uiso 1 1 calc GR . . . .
H1C H 0.3885 0.2130 1.0306 0.259 Uiso 1 1 calc GR . . . .
C2 C 0.3784(10) 0.3205(6) 1.0776(5) 0.143(7) Uani 1 1 d . U . . .
H2A H 0.3767 0.3559 1.0698 0.215 Uiso 1 1 calc GR . . . .
H2B H 0.4157 0.3138 1.0935 0.215 Uiso 1 1 calc GR . . . .
H2C H 0.3438 0.3121 1.0959 0.215 Uiso 1 1 calc GR . . . .
C3 C 0.3770(10) 0.2913(7) 1.0394(6) 0.133(5) Uani 1 1 d D U . . .
C4 C 0.4389(12) 0.2989(6) 1.0161(6) 0.121(5) Uani 1 1 d . U . . .
C8 C 0.4736(8) 0.2898(7) 0.9002(5) 0.130(6) Uani 1 1 d D U . . .
H8 H 0.4356 0.2797 0.8890 0.156 Uiso 1 1 calc R . . . .
C12 C 0.6177(3) 0.3124(3) 0.8125(3) 0.077(3) Uani 1 1 d . U . . .
C13 C 0.5643(4) 0.2901(3) 0.7994(2) 0.088(4) Uani 1 1 d G U . . .
H13 H 0.5593 0.2800 0.7700 0.106 Uiso 1 1 calc R . . . .
C14 C 0.5182(3) 0.2826(3) 0.8292(3) 0.081(3) Uani 1 1 d G U . . .
H14 H 0.4817 0.2674 0.8202 0.097 Uiso 1 1 calc R . . . .
C9 C 0.5255(4) 0.2974(3) 0.8721(3) 0.086(3) Uani 1 1 d DG U . . .
C10 C 0.5789(5) 0.3198(4) 0.8853(2) 0.143(7) Uani 1 1 d G U . . .
H10 H 0.5840 0.3299 0.9146 0.172 Uiso 1 1 calc R . . . .
C11 C 0.6251(3) 0.3273(3) 0.8555(3) 0.091(4) Uani 1 1 d G U . . .
H11 H 0.6616 0.3425 0.8644 0.109 Uiso 1 1 calc R . . . .
C15 C 0.6668(5) 0.3205(5) 0.7800(5) 0.076(3) Uani 1 1 d D U . . .
C18 C 0.6558(7) 0.4130(5) 0.7922(7) 0.127(6) Uani 1 1 d D U . . .
H18A H 0.6178 0.4207 0.7769 0.152 Uiso 1 1 calc R . . . .
H18B H 0.6484 0.4108 0.8239 0.152 Uiso 1 1 calc R . . . .
C19 C 0.7051(6) 0.4492(5) 0.7813(5) 0.103(5) Uani 1 1 d D U . . .
H19A H 0.6867 0.4819 0.7743 0.124 Uiso 1 1 calc R . . . .
H19B H 0.7307 0.4538 0.8073 0.124 Uiso 1 1 calc R . . . .
C20 C 0.7429(6) 0.4342(5) 0.7452(5) 0.093(4) Uani 1 1 d D U . . .
H20A H 0.7858 0.4412 0.7512 0.112 Uiso 1 1 calc R . . . .
H20B H 0.7309 0.4512 0.7180 0.112 Uiso 1 1 calc R . . . .
C21 C 0.7312(5) 0.3798(4) 0.7429(5) 0.085(3) Uani 1 1 d D U . . .
H21 H 0.7691 0.3610 0.7487 0.102 Uiso 1 1 calc R . . . .
C22 C 0.7052(5) 0.3644(4) 0.6991(5) 0.076(3) Uani 1 1 d D U . . .
C25 C 0.7154(6) 0.3717(5) 0.5934(6) 0.122(6) Uani 1 1 d . U . . .
H25A H 0.7514 0.3812 0.5771 0.183 Uiso 1 1 calc GR . . . .
H25B H 0.6988 0.4011 0.6081 0.183 Uiso 1 1 calc GR . . . .
H25C H 0.6853 0.3580 0.5734 0.183 Uiso 1 1 calc GR . . . .
C26 C 0.7893(5) 0.3049(4) 0.6082(5) 0.082(4) Uani 1 1 d . U . . .
H26A H 0.7940 0.2716 0.6208 0.123 Uiso 1 1 calc GR . . . .
H26B H 0.8251 0.3249 0.6145 0.123 Uiso 1 1 calc GR . . . .
H26C H 0.7841 0.3020 0.5767 0.123 Uiso 1 1 calc GR . . . .
C27 C 0.7326(5) 0.3308(4) 0.6284(5) 0.084(3) Uani 1 1 d D U . . .
C28 C 0.6851(5) 0.2891(4) 0.6254(5) 0.071(3) Uani 1 1 d D U . . .
C32 C 0.6556(4) 0.1841(4) 0.6915(4) 0.050(3) Uani 1 1 d . U . . .
H32 H 0.6827 0.1919 0.7144 0.060 Uiso 1 1 calc R . . . .
C33 C 0.6201(3) 0.13774(19) 0.6924(2) 0.057(3) Uani 1 1 d . U . . .
C38 C 0.5750(3) 0.1275(2) 0.6625(2) 0.053(3) Uani 1 1 d G U . . .
H38 H 0.5632 0.1522 0.6421 0.063 Uiso 1 1 calc R . . . .
C37 C 0.5471(3) 0.0811(2) 0.6624(2) 0.050(3) Uani 1 1 d G U . . .
H37 H 0.5163 0.0740 0.6419 0.060 Uiso 1 1 calc R . . . .
C36 C 0.5644(3) 0.04491(18) 0.6923(2) 0.060(3) Uani 1 1 d G U . . .
C35 C 0.6095(3) 0.0552(2) 0.7222(2) 0.055(3) Uani 1 1 d G U . . .
H35 H 0.6213 0.0305 0.7426 0.066 Uiso 1 1 calc R . . . .
C34 C 0.6374(3) 0.1016(3) 0.7223(2) 0.056(3) Uani 1 1 d G U . . .
H34 H 0.6682 0.1086 0.7428 0.067 Uiso 1 1 calc R . . . .
C39 C 0.5433(5) -0.0077(4) 0.6829(4) 0.059(3) Uani 1 1 d . U . . .
C42 C 0.5171(6) -0.0913(4) 0.7095(4) 0.074(3) Uani 1 1 d . U . . .
H42A H 0.5468 -0.1068 0.6896 0.088 Uiso 1 1 calc R . . . .
H42B H 0.4766 -0.0943 0.6963 0.088 Uiso 1 1 calc R . . . .
C43 C 0.5184(7) -0.1164(5) 0.7523(4) 0.090(4) Uani 1 1 d . U . . .
H43A H 0.5584 -0.1315 0.7575 0.107 Uiso 1 1 calc R . . . .
H43B H 0.4875 -0.1429 0.7536 0.107 Uiso 1 1 calc R . . . .
C44 C 0.5056(5) -0.0768(4) 0.7856(4) 0.068(3) Uani 1 1 d . U . . .
H44A H 0.5294 -0.0831 0.8122 0.082 Uiso 1 1 calc R . . . .
H44B H 0.4624 -0.0770 0.7933 0.082 Uiso 1 1 calc R . . . .
C45 C 0.5233(4) -0.0249(4) 0.7654(3) 0.051(2) Uani 1 1 d . U . . .
H45 H 0.5611 -0.0114 0.7786 0.062 Uiso 1 1 calc R . . . .
C46 C 0.4691(5) 0.0137(4) 0.7688(4) 0.058(3) Uani 1 1 d . U . . .
C49 C 0.4283(6) 0.0792(4) 0.8706(4) 0.077(3) Uani 1 1 d . U . . .
H49A H 0.4472 0.1122 0.8681 0.116 Uiso 1 1 calc GR . . . .
H49B H 0.4559 0.0563 0.8854 0.116 Uiso 1 1 calc GR . . . .
H49C H 0.3909 0.0821 0.8873 0.116 Uiso 1 1 calc GR . . . .
C50 C 0.3588(5) 0.0165(4) 0.8233(4) 0.063(3) Uani 1 1 d . U . . .
H50A H 0.3214 0.0329 0.8143 0.095 Uiso 1 1 calc GR . . . .
H50B H 0.3526 -0.0001 0.8513 0.095 Uiso 1 1 calc GR . . . .
H50C H 0.3704 -0.0083 0.8014 0.095 Uiso 1 1 calc GR . . . .
C51 C 0.4151(5) 0.0605(4) 0.8283(4) 0.063(3) Uani 1 1 d . U . . .
C52 C 0.3963(5) 0.0999(4) 0.7941(4) 0.065(3) Uani 1 1 d . U . . .
C56 C 0.4743(4) 0.1924(4) 0.7397(3) 0.043(2) Uani 1 1 d . U . . .
H56 H 0.5140 0.1831 0.7477 0.052 Uiso 1 1 calc R . . . .
C59 C 0.39325(19) 0.2879(2) 0.6713(2) 0.045(2) Uani 1 1 d . U . . .
H59 H 0.3532 0.2976 0.6648 0.054 Uiso 1 1 calc R . . . .
C58 C 0.4038(2) 0.2503(3) 0.7015(2) 0.062(3) Uani 1 1 d G U . . .
H58 H 0.3710 0.2343 0.7155 0.075 Uiso 1 1 calc R . . . .
C57 C 0.4625(3) 0.2361(2) 0.7111(2) 0.054(3) Uani 1 1 d G U . . .
C62 C 0.51057(19) 0.2594(3) 0.6906(2) 0.067(3) Uani 1 1 d G U . . .
H62 H 0.5507 0.2497 0.6971 0.081 Uiso 1 1 calc R . . . .
C61 C 0.5000(2) 0.2970(3) 0.6604(2) 0.063(3) Uani 1 1 d G U . . .
H61 H 0.5328 0.3130 0.6464 0.075 Uiso 1 1 calc R . . . .
C60 C 0.4413(3) 0.3112(2) 0.6508(2) 0.054(3) Uani 1 1 d G U . . .
C63 C 0.4256(4) 0.3562(4) 0.6253(3) 0.047(2) Uani 1 1 d . U . . .
C66 C 0.5078(7) 0.3341(5) 0.5649(4) 0.102(6) Uani 1 1 d . U . . .
H66A H 0.5487 0.3376 0.5773 0.123 Uiso 1 1 calc R . . . .
H66B H 0.4956 0.2986 0.5643 0.123 Uiso 1 1 calc R . . . .
C67 C 0.5005(8) 0.3611(6) 0.5192(5) 0.113(5) Uani 1 1 d . U . . .
H67A H 0.5388 0.3588 0.5029 0.135 Uiso 1 1 calc R . . . .
H67B H 0.4689 0.3439 0.5021 0.135 Uiso 1 1 calc R . . . .
C68 C 0.4839(6) 0.4142(6) 0.5248(5) 0.100(5) Uani 1 1 d . U . . .
H68A H 0.4649 0.4283 0.4984 0.120 Uiso 1 1 calc R . . . .
H68B H 0.5188 0.4350 0.5333 0.120 Uiso 1 1 calc R . . . .
C69 C 0.4402(5) 0.4083(5) 0.5608(4) 0.068(3) Uani 1 1 d . U . . .
H69 H 0.4008 0.3982 0.5477 0.082 Uiso 1 1 calc R . . . .
C70 C 0.4283(5) 0.4566(4) 0.5897(4) 0.059(3) Uani 1 1 d . U . . .
C73 C 0.4031(5) 0.5713(4) 0.5897(4) 0.068(3) Uani 1 1 d . U . . .
H73A H 0.4449 0.5625 0.5964 0.101 Uiso 1 1 calc GR . . . .
H73B H 0.3923 0.6021 0.6050 0.101 Uiso 1 1 calc GR . . . .
H73C H 0.3988 0.5765 0.5583 0.101 Uiso 1 1 calc GR . . . .
C74 C 0.2935(4) 0.5428(3) 0.5920(4) 0.058(3) Uani 1 1 d . U . . .
H74A H 0.2912 0.5473 0.5604 0.088 Uiso 1 1 calc GR . . . .
H74B H 0.2831 0.5742 0.6065 0.088 Uiso 1 1 calc GR . . . .
H74C H 0.2651 0.5167 0.6009 0.088 Uiso 1 1 calc GR . . . .
C75 C 0.3593(5) 0.5270(4) 0.6050(4) 0.055(2) Uani 1 1 d . U . . .
C76 C 0.3593(4) 0.5191(4) 0.6498(4) 0.053(2) Uani 1 1 d . U . . .
C80 C 0.3262(4) 0.4188(4) 0.7217(3) 0.042(2) Uani 1 1 d . U . . .
H80 H 0.3232 0.3949 0.6990 0.051 Uiso 1 1 calc R . . . .
C82 C 0.3141(3) 0.3501(3) 0.7730(2) 0.058(3) Uani 1 1 d . U . . .
H82 H 0.3157 0.3273 0.7494 0.069 Uiso 1 1 calc R . . . .
C81 C 0.3178(3) 0.4011(3) 0.76525(18) 0.058(3) Uani 1 1 d G U . . .
C86 C 0.3155(4) 0.4345(2) 0.7998(3) 0.079(3) Uani 1 1 d G U . . .
H86 H 0.3180 0.4694 0.7945 0.095 Uiso 1 1 calc R . . . .
C85 C 0.3096(4) 0.4169(3) 0.8420(2) 0.083(4) Uani 1 1 d G U . . .
H85 H 0.3081 0.4397 0.8656 0.099 Uiso 1 1 calc R . . . .
C84 C 0.3060(4) 0.3659(3) 0.84974(18) 0.084(4) Uani 1 1 d G U . . .
C83 C 0.3082(4) 0.3325(2) 0.8152(2) 0.069(3) Uani 1 1 d G U . . .
H83 H 0.3057 0.2977 0.8205 0.082 Uiso 1 1 calc R . . . .
C87 C 0.2973(8) 0.3427(7) 0.8919(5) 0.103(4) Uani 1 1 d . U . . .
C90 C 0.2165(8) 0.4014(7) 0.9143(5) 0.129(6) Uani 1 1 d D U . . .
H90A H 0.1984 0.3980 0.8850 0.154 Uiso 1 1 calc R . . . .
H90B H 0.2347 0.4350 0.9166 0.154 Uiso 1 1 calc R . . . .
C91 C 0.1707(9) 0.3953(9) 0.9471(5) 0.155(7) Uani 1 1 d D U . . .
H91A H 0.1395 0.3712 0.9378 0.186 Uiso 1 1 calc R . . . .
H91B H 0.1514 0.4275 0.9544 0.186 Uiso 1 1 calc R . . . .
C92 C 0.2067(8) 0.3755(8) 0.9845(5) 0.140(6) Uani 1 1 d D U . . .
H92A H 0.1808 0.3571 1.0051 0.168 Uiso 1 1 calc R . . . .
H92B H 0.2273 0.4028 1.0001 0.168 Uiso 1 1 calc R . . . .
C93 C 0.2539(10) 0.3394(8) 0.9621(6) 0.150(6) Uani 1 1 d D U . . .
H93 H 0.2359 0.3055 0.9579 0.180 Uiso 1 1 calc R . . . .
C94 C 0.3159(10) 0.3350(7) 0.9822(6) 0.132(5) Uani 1 1 d D U . . .
C101 C 0.7030(4) 0.6977(4) -0.0288(4) 0.058(3) Uani 1 1 d . U . . .
H10A H 0.6952 0.6806 -0.0012 0.087 Uiso 1 1 calc GR . . . .
H10B H 0.7461 0.6958 -0.0355 0.087 Uiso 1 1 calc GR . . . .
H10C H 0.6799 0.6816 -0.0520 0.087 Uiso 1 1 calc GR . . . .
C102 C 0.6843(5) 0.7808(4) -0.0661(4) 0.059(3) Uani 1 1 d . U . . .
H10D H 0.6955 0.8157 -0.0615 0.089 Uiso 1 1 calc GR . . . .
H10E H 0.6443 0.7792 -0.0795 0.089 Uiso 1 1 calc GR . . . .
H10F H 0.7138 0.7649 -0.0853 0.089 Uiso 1 1 calc GR . . . .
C103 C 0.6832(4) 0.7551(4) -0.0249(3) 0.046(2) Uani 1 1 d . U . . .
C104 C 0.6241(5) 0.7520(4) -0.0039(4) 0.061(3) Uani 1 1 d . U . . .
C108 C 0.5658(4) 0.7837(4) 0.0986(4) 0.062(3) Uani 1 1 d . U . . .
H108 H 0.6039 0.7897 0.1115 0.074 Uiso 1 1 calc R . . . .
C112 C 0.4147(2) 0.8104(3) 0.1795(2) 0.049(3) Uani 1 1 d . U . . .
C113 C 0.4721(3) 0.8240(3) 0.1929(2) 0.070(3) Uani 1 1 d G U . . .
H113 H 0.4777 0.8399 0.2202 0.083 Uiso 1 1 calc R . . . .
C114 C 0.5214(2) 0.8141(3) 0.1665(3) 0.074(3) Uani 1 1 d G U . . .
H114 H 0.5607 0.8233 0.1756 0.089 Uiso 1 1 calc R . . . .
C109 C 0.5132(3) 0.7907(3) 0.1266(2) 0.068(3) Uani 1 1 d G U . . .
C110 C 0.4557(3) 0.7772(4) 0.1132(2) 0.099(5) Uani 1 1 d G U . . .
H110 H 0.4501 0.7612 0.0860 0.119 Uiso 1 1 calc R . . . .
C111 C 0.4065(2) 0.7870(4) 0.1397(3) 0.130(7) Uani 1 1 d G U . . .
H111 H 0.3672 0.7778 0.1305 0.157 Uiso 1 1 calc R . . . .
C115 C 0.3640(5) 0.8229(5) 0.2095(4) 0.064(3) Uani 1 1 d D U . . .
C118 C 0.3568(5) 0.9112(4) 0.1779(4) 0.067(3) Uani 1 1 d . U . . .
H11A H 0.4009 0.9166 0.1765 0.081 Uiso 1 1 calc R . . . .
H11B H 0.3414 0.9047 0.1483 0.081 Uiso 1 1 calc R . . . .
C119 C 0.3257(7) 0.9547(6) 0.1982(6) 0.126(6) Uani 1 1 d . U . . .
H11C H 0.3527 0.9721 0.2188 0.152 Uiso 1 1 calc R . . . .
H11D H 0.3121 0.9787 0.1758 0.152 Uiso 1 1 calc R . . . .
C120 C 0.2743(5) 0.9329(4) 0.2209(4) 0.064(3) Uani 1 1 d . U . . .
H12A H 0.2401 0.9286 0.2006 0.077 Uiso 1 1 calc R . . . .
H12B H 0.2613 0.9550 0.2449 0.077 Uiso 1 1 calc R . . . .
C121 C 0.2945(5) 0.8813(5) 0.2391(4) 0.068(3) Uani 1 1 d D U . . .
H121 H 0.2607 0.8566 0.2395 0.082 Uiso 1 1 calc R . . . .
C122 C 0.3252(4) 0.8851(4) 0.2830(4) 0.060(3) Uani 1 1 d D U . . .
C125 C 0.2473(5) 0.8924(5) 0.3931(4) 0.070(3) Uani 1 1 d . U . . .
H12C H 0.2216 0.8653 0.3825 0.105 Uiso 1 1 calc GR . . . .
H12D H 0.2245 0.9237 0.3929 0.105 Uiso 1 1 calc GR . . . .
H12E H 0.2604 0.8849 0.4228 0.105 Uiso 1 1 calc GR . . . .
C126 C 0.3449(6) 0.9397(4) 0.3748(5) 0.085(4) Uani 1 1 d . U . . .
H12F H 0.3767 0.9274 0.3940 0.128 Uiso 1 1 calc GR . . . .
H12G H 0.3211 0.9650 0.3901 0.128 Uiso 1 1 calc GR . . . .
H12H H 0.3631 0.9545 0.3488 0.128 Uiso 1 1 calc GR . . . .
C127 C 0.3054(5) 0.8977(4) 0.3619(4) 0.066(3) Uani 1 1 d . U . . .
C128 C 0.3427(5) 0.8494(4) 0.3707(4) 0.067(3) Uani 1 1 d . U . . .
C132 C 0.3431(5) 0.7295(4) 0.3299(4) 0.064(3) Uani 1 1 d . U . . .
H132 H 0.3138 0.7367 0.3083 0.077 Uiso 1 1 calc R . . . .
C133 C 0.3707(4) 0.6805(2) 0.3303(3) 0.090(4) Uani 1 1 d . U . . .
C134 C 0.3487(4) 0.6447(3) 0.3018(3) 0.076(3) Uani 1 1 d G U . . .
H134 H 0.3161 0.6526 0.2830 0.091 Uiso 1 1 calc R . . . .
C135 C 0.3745(4) 0.5975(3) 0.3006(3) 0.091(4) Uani 1 1 d G U . . .
H135 H 0.3595 0.5731 0.2811 0.109 Uiso 1 1 calc R . . . .
C136 C 0.4223(5) 0.5861(3) 0.3280(4) 0.111(5) Uani 1 1 d DG U . . .
C137 C 0.4442(5) 0.6219(4) 0.3566(4) 0.240(15) Uani 1 1 d G U . . .
H137 H 0.4768 0.6140 0.3753 0.288 Uiso 1 1 calc R . . . .
C138 C 0.4184(5) 0.6691(3) 0.3578(4) 0.124(7) Uani 1 1 d G U . . .
H138 H 0.4334 0.6935 0.3773 0.149 Uiso 1 1 calc R . . . .
C139 C 0.4418(8) 0.5325(5) 0.3313(5) 0.111(5) Uani 1 1 d D U . . .
C142 C 0.4810(7) 0.4560(5) 0.2957(5) 0.091(4) Uani 1 1 d . U . . .
H14A H 0.5144 0.4532 0.3168 0.109 Uiso 1 1 calc R . . . .
H14B H 0.4490 0.4320 0.3036 0.109 Uiso 1 1 calc R . . . .
C143 C 0.5012(8) 0.4478(5) 0.2538(5) 0.109(5) Uani 1 1 d . U . . .
H14C H 0.4944 0.4123 0.2465 0.131 Uiso 1 1 calc R . . . .
H14D H 0.5451 0.4538 0.2530 0.131 Uiso 1 1 calc R . . . .
C144 C 0.4720(7) 0.4795(4) 0.2192(4) 0.090(4) Uani 1 1 d . U . . .
H14E H 0.4349 0.4640 0.2076 0.108 Uiso 1 1 calc R . . . .
H14F H 0.4999 0.4870 0.1950 0.108 Uiso 1 1 calc R . . . .
C145 C 0.4574(5) 0.5290(4) 0.2488(4) 0.063(3) Uani 1 1 d . U . . .
H145 H 0.4186 0.5452 0.2402 0.076 Uiso 1 1 calc R . . . .
C146 C 0.5131(5) 0.5630(4) 0.2389(5) 0.076(3) Uani 1 1 d D U . . .
C149 C 0.5340(5) 0.6412(5) 0.1438(5) 0.077(3) Uani 1 1 d . U . . .
H14G H 0.5018 0.6205 0.1316 0.115 Uiso 1 1 calc GR . . . .
H14H H 0.5668 0.6440 0.1227 0.115 Uiso 1 1 calc GR . . . .
H14I H 0.5182 0.6745 0.1504 0.115 Uiso 1 1 calc GR . . . .
C150 C 0.6066(5) 0.5761(4) 0.1748(5) 0.087(4) Uani 1 1 d . U . . .
H15A H 0.6078 0.5542 0.2003 0.130 Uiso 1 1 calc GR . . . .
H15B H 0.6460 0.5919 0.1708 0.130 Uiso 1 1 calc GR . . . .
H15C H 0.5966 0.5564 0.1490 0.130 Uiso 1 1 calc GR . . . .
C151 C 0.5556(5) 0.6191(4) 0.1820(5) 0.075(3) Uani 1 1 d D U . . .
C152 C 0.5838(5) 0.6530(4) 0.2114(5) 0.078(4) Uani 1 1 d . U . . .
C156 C 0.5224(4) 0.7516(4) 0.2744(4) 0.055(3) Uani 1 1 d D U . . .
H156 H 0.4811 0.7428 0.2732 0.066 Uiso 1 1 calc R . . . .
C161 C 0.5104(2) 0.8654(3) 0.3405(3) 0.103(6) Uani 1 1 d . U . . .
H161 H 0.4799 0.8843 0.3545 0.124 Uiso 1 1 calc R . . . .
C162 C 0.49514(18) 0.8232(3) 0.3167(3) 0.058(3) Uani 1 1 d G U . . .
H162 H 0.4542 0.8132 0.3145 0.070 Uiso 1 1 calc R . . . .
C157 C 0.5397(2) 0.7955(2) 0.2961(2) 0.054(3) Uani 1 1 d G U . . .
C158 C 0.5996(2) 0.8101(3) 0.2994(2) 0.061(3) Uani 1 1 d G U . . .
H158 H 0.6301 0.7912 0.2854 0.073 Uiso 1 1 calc R . . . .
C159 C 0.61488(18) 0.8523(3) 0.3232(2) 0.058(3) Uani 1 1 d G U . . .
H159 H 0.6558 0.8622 0.3254 0.069 Uiso 1 1 calc R . . . .
C160 C 0.5703(2) 0.8799(2) 0.3437(3) 0.056(3) Uani 1 1 d G U . . .
C163 C 0.5932(5) 0.9262(4) 0.3696(4) 0.054(3) Uani 1 1 d . U . . .
C166 C 0.5026(6) 0.9331(6) 0.4194(5) 0.097(5) Uani 1 1 d . U . . .
H16A H 0.4961 0.8967 0.4162 0.116 Uiso 1 1 calc R . . . .
H16B H 0.4686 0.9511 0.4058 0.116 Uiso 1 1 calc R . . . .
C167 C 0.5097(5) 0.9481(5) 0.4690(5) 0.093(4) Uani 1 1 d . U . . .
H16C H 0.5364 0.9251 0.4851 0.111 Uiso 1 1 calc R . . . .
H16D H 0.4706 0.9513 0.4841 0.111 Uiso 1 1 calc R . . . .
C168 C 0.5440(6) 1.0068(5) 0.4585(5) 0.089(4) Uani 1 1 d . U . . .
H16E H 0.5140 1.0322 0.4500 0.107 Uiso 1 1 calc R . . . .
H16F H 0.5672 1.0189 0.4839 0.107 Uiso 1 1 calc R . . . .
C169 C 0.5849(5) 0.9930(4) 0.4209(4) 0.065(3) Uani 1 1 d . U . . .
H169 H 0.6226 0.9808 0.4352 0.078 Uiso 1 1 calc R . . . .
C170 C 0.6044(5) 1.0294(4) 0.3926(4) 0.066(3) Uani 1 1 d . U . . .
C173 C 0.6347(4) 1.1418(4) 0.3804(4) 0.061(3) Uani 1 1 d . U . . .
H17A H 0.5934 1.1336 0.3720 0.091 Uiso 1 1 calc GR . . . .
H17B H 0.6493 1.1697 0.3628 0.091 Uiso 1 1 calc GR . . . .
H17C H 0.6356 1.1512 0.4112 0.091 Uiso 1 1 calc GR . . . .
C174 C 0.7403(4) 1.1078(4) 0.3883(3) 0.046(3) Uani 1 1 d . U . . .
H17D H 0.7407 1.1162 0.4193 0.069 Uiso 1 1 calc GR . . . .
H17E H 0.7568 1.1357 0.3716 0.069 Uiso 1 1 calc GR . . . .
H17F H 0.7648 1.0779 0.3834 0.069 Uiso 1 1 calc GR . . . .
C175 C 0.6741(4) 1.0974(4) 0.3735(4) 0.048(2) Uani 1 1 d . U . . .
C176 C 0.6790(4) 1.0849(4) 0.3277(4) 0.055(3) Uani 1 1 d . U . . .
C180 C 0.6968(4) 0.9687(4) 0.2672(3) 0.043(2) Uani 1 1 d . U . . .
H180 H 0.6982 0.9479 0.2922 0.052 Uiso 1 1 calc R . . . .
C186 C 0.7088(3) 0.97071(17) 0.1869(2) 0.050(2) Uani 1 1 d . U . . .
H186 H 0.7095 1.0061 0.1867 0.060 Uiso 1 1 calc R . . . .
C181 C 0.7021(3) 0.9452(2) 0.22596(17) 0.050(2) Uani 1 1 d G U . . .
C182 C 0.7012(3) 0.8934(2) 0.22632(17) 0.054(3) Uani 1 1 d G U . . .
H182 H 0.6966 0.8760 0.2530 0.065 Uiso 1 1 calc R . . . .
C183 C 0.7070(3) 0.86702(17) 0.1877(2) 0.043(2) Uani 1 1 d G U . . .
H183 H 0.7063 0.8316 0.1879 0.051 Uiso 1 1 calc R . . . .
C184 C 0.7137(3) 0.8925(2) 0.14865(17) 0.051(2) Uani 1 1 d G U . . .
C185 C 0.7146(3) 0.9444(2) 0.14829(17) 0.050(2) Uani 1 1 d G U . . .
H185 H 0.7192 0.9618 0.1216 0.060 Uiso 1 1 calc R . . . .
C187 C 0.7265(4) 0.8616(4) 0.1093(3) 0.047(2) Uani 1 1 d . U . . .
C190 C 0.8120(4) 0.9177(4) 0.0847(4) 0.057(3) Uani 1 1 d . U . . .
H19C H 0.8256 0.9213 0.1151 0.069 Uiso 1 1 calc R . . . .
H19D H 0.7944 0.9495 0.0745 0.069 Uiso 1 1 calc R . . . .
C191 C 0.8672(4) 0.8982(4) 0.0522(4) 0.060(3) Uani 1 1 d . U . . .
H19E H 0.8888 0.9267 0.0392 0.072 Uiso 1 1 calc R . . . .
H19F H 0.8962 0.8772 0.0684 0.072 Uiso 1 1 calc R . . . .
C192 C 0.8354(4) 0.8687(4) 0.0184(4) 0.053(3) Uani 1 1 d . U . . .
H19G H 0.8636 0.8455 0.0037 0.064 Uiso 1 1 calc R . . . .
H19H H 0.8174 0.8909 -0.0037 0.064 Uiso 1 1 calc R . . . .
C193 C 0.7855(5) 0.8391(4) 0.0429(4) 0.057(3) Uani 1 1 d . U . . .
H193 H 0.8036 0.8083 0.0558 0.069 Uiso 1 1 calc R . . . .
C194 C 0.7329(5) 0.8246(4) 0.0154(3) 0.051(3) Uani 1 1 d . U . . .
N6 N 0.4353(6) 0.2914(4) 0.9681(4) 0.099(4) Uani 1 1 d . U . . .
H6 H 0.4007 0.2822 0.9567 0.119 Uiso 1 1 calc R . . . .
N7 N 0.4821(8) 0.2979(5) 0.9421(5) 0.123(5) Uani 1 1 d D U . . .
N17 N 0.6862(4) 0.3668(3) 0.7746(4) 0.077(3) Uani 1 1 d D U . . .
N24 N 0.7481(3) 0.3462(3) 0.6698(4) 0.066(2) Uani 1 1 d D U . . .
H24 H 0.7860 0.3446 0.6780 0.079 Uiso 1 1 calc R . . . .
N30 N 0.6888(3) 0.2588(3) 0.6601(3) 0.061(3) Uani 1 1 d D U . . .
H30 H 0.7130 0.2647 0.6821 0.073 Uiso 1 1 calc R . . . .
N31 N 0.6488(3) 0.2148(3) 0.6580(3) 0.0384(19) Uani 1 1 d . U . . .
N41 N 0.5322(4) -0.0384(4) 0.7169(3) 0.063(2) Uani 1 1 d . U . . .
N48 N 0.4680(3) 0.0329(3) 0.8090(3) 0.057(2) Uani 1 1 d . U . . .
H48 H 0.5003 0.0291 0.8252 0.069 Uiso 1 1 calc R . . . .
N54 N 0.4425(3) 0.1298(3) 0.7810(3) 0.059(2) Uani 1 1 d . U . . .
H54 H 0.4796 0.1250 0.7900 0.071 Uiso 1 1 calc R . . . .
N55 N 0.4283(3) 0.1679(3) 0.7530(3) 0.050(2) Uani 1 1 d . U . . .
N65 N 0.4580(4) 0.3703(3) 0.5886(3) 0.066(3) Uani 1 1 d . U . . .
N72 N 0.3798(3) 0.4827(3) 0.5817(3) 0.049(2) Uani 1 1 d . U . . .
H72 H 0.3572 0.4725 0.5600 0.059 Uiso 1 1 calc R . . . .
N78 N 0.3432(3) 0.4720(3) 0.6665(3) 0.054(2) Uani 1 1 d . U . . .
H78 H 0.3367 0.4472 0.6484 0.064 Uiso 1 1 calc R . . . .
N79 N 0.3374(3) 0.4638(3) 0.7107(3) 0.0444(19) Uani 1 1 d . U . . .
N89 N 0.2612(6) 0.3644(5) 0.9204(4) 0.100(4) Uani 1 1 d D U . . .
N96 N 0.3258(7) 0.2941(4) 1.0123(4) 0.115(4) Uani 1 1 d D U . . .
H96 H 0.2988 0.2702 1.0137 0.138 Uiso 1 1 calc R . . . .
N106 N 0.6198(4) 0.7647(3) 0.0410(3) 0.056(2) Uani 1 1 d . U . . .
H106 H 0.6525 0.7687 0.0568 0.067 Uiso 1 1 calc R . . . .
N107 N 0.5663(4) 0.7703(4) 0.0584(3) 0.062(2) Uani 1 1 d . U . . .
N117 N 0.3403(3) 0.8672(3) 0.2100(3) 0.057(2) Uani 1 1 d . U . . .
N124 N 0.2828(3) 0.8936(3) 0.3177(3) 0.052(2) Uani 1 1 d D U . . .
H124 H 0.2441 0.8963 0.3122 0.062 Uiso 1 1 calc R . . . .
N130 N 0.3226(4) 0.8086(3) 0.3495(3) 0.067(3) Uani 1 1 d . U . . .
H130 H 0.2912 0.8090 0.3321 0.080 Uiso 1 1 calc R . . . .
N131 N 0.3572(4) 0.7641(4) 0.3580(4) 0.078(3) Uani 1 1 d . U . . .
N141 N 0.4560(4) 0.5104(3) 0.2941(4) 0.069(2) Uani 1 1 d D U . . .
N148 N 0.5067(3) 0.5901(3) 0.2000(3) 0.062(2) Uani 1 1 d D U . . .
H148 H 0.4720 0.5894 0.1863 0.074 Uiso 1 1 calc R . . . .
N154 N 0.5410(3) 0.6835(3) 0.2354(3) 0.058(2) Uani 1 1 d . U . . .
H154 H 0.5024 0.6761 0.2364 0.069 Uiso 1 1 calc R . . . .
N155 N 0.5630(4) 0.7222(3) 0.2554(3) 0.067(3) Uani 1 1 d D U . . .
N165 N 0.5588(4) 0.9478(3) 0.4007(3) 0.066(3) Uani 1 1 d . U . . .
N172 N 0.6526(3) 1.0530(3) 0.3991(3) 0.047(2) Uani 1 1 d . U . . .
H172 H 0.6757 1.0427 0.4205 0.057 Uiso 1 1 calc R . . . .
N178 N 0.6888(3) 1.0328(3) 0.3165(3) 0.051(2) Uani 1 1 d . U . . .
H178 H 0.6939 1.0105 0.3372 0.062 Uiso 1 1 calc R . . . .
N179 N 0.6900(3) 1.0184(3) 0.2739(3) 0.045(2) Uani 1 1 d . U . . .
N189 N 0.7689(3) 0.8748(3) 0.0793(3) 0.048(2) Uani 1 1 d . U . . .
N196 N 0.7316(4) 0.7762(3) 0.0036(3) 0.053(2) Uani 1 1 d . U . . .
H196 H 0.7602 0.7563 0.0130 0.064 Uiso 1 1 calc R . . . .
O5 O 0.4824(7) 0.3163(5) 1.0321(4) 0.143(5) Uani 1 1 d . U . . .
O16 O 0.6843(4) 0.2856(3) 0.7588(3) 0.087(3) Uani 1 1 d D U . . .
O23 O 0.6536(3) 0.3689(3) 0.6827(3) 0.094(3) Uani 1 1 d . U . . .
O29 O 0.6464(3) 0.2874(3) 0.5987(3) 0.082(3) Uani 1 1 d D U . . .
O40 O 0.5349(5) -0.0240(3) 0.6463(3) 0.090(3) Uani 1 1 d . U . . .
O47 O 0.4333(3) 0.0203(3) 0.7415(2) 0.058(2) Uani 1 1 d . U . . .
O53 O 0.3444(3) 0.1112(2) 0.7871(3) 0.061(2) Uani 1 1 d . U . . .
O64 O 0.3780(3) 0.3792(3) 0.6310(2) 0.0531(18) Uani 1 1 d . U . . .
O71 O 0.4671(3) 0.4706(3) 0.6175(3) 0.076(2) Uani 1 1 d . U . . .
O77 O 0.3623(5) 0.5553(3) 0.6787(3) 0.099(3) Uani 1 1 d . U . . .
O88 O 0.3258(5) 0.3037(4) 0.9051(3) 0.109(3) Uani 1 1 d . U . . .
O95 O 0.3479(7) 0.3710(4) 0.9899(4) 0.148(5) Uani 1 1 d D U . . .
O105 O 0.5799(3) 0.7450(3) -0.0236(3) 0.072(2) Uani 1 1 d . U . . .
O116 O 0.3457(3) 0.7886(3) 0.2366(3) 0.073(2) Uani 1 1 d D U . . .
O123 O 0.3773(3) 0.8862(3) 0.2904(3) 0.066(2) Uani 1 1 d D U . . .
O129 O 0.3865(3) 0.8508(3) 0.4003(3) 0.073(2) Uani 1 1 d . U . . .
O140 O 0.4484(7) 0.5108(4) 0.3667(4) 0.149(5) Uani 1 1 d D U . . .
O147 O 0.5518(3) 0.5709(3) 0.2666(3) 0.082(3) Uani 1 1 d D U . . .
O153 O 0.6361(3) 0.6643(3) 0.2126(4) 0.098(3) Uani 1 1 d . U . . .
O164 O 0.6434(3) 0.9436(2) 0.3617(2) 0.0525(18) Uani 1 1 d . U . . .
O171 O 0.5652(3) 1.0449(3) 0.3635(3) 0.066(2) Uani 1 1 d . U . . .
O177 O 0.6761(3) 1.1140(2) 0.2987(3) 0.062(2) Uani 1 1 d . U . . .
O188 O 0.7009(3) 0.8229(3) 0.1024(3) 0.062(2) Uani 1 1 d . U . . .
O195 O 0.6940(3) 0.8540(2) 0.0069(2) 0.0506(18) Uani 1 1 d . U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 C3 1.59(2) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C2 C3 1.41(2) . ?
C3 C4 1.56(3) . ?
C3 N96 1.413(19) . ?
C4 N6 1.49(2) . ?
C4 O5 1.18(2) . ?
C8 H8 0.9500 . ?
C8 C9 1.457(15) . ?
C8 N7 1.320(16) . ?
C12 C13 1.3900 . ?
C12 C11 1.3900 . ?
C12 C15 1.496(15) . ?
C13 H13 0.9500 . ?
C13 C14 1.3900 . ?
C14 H14 0.9500 . ?
C14 C9 1.3900 . ?
C9 C10 1.3900 . ?
C10 H10 0.9500 . ?
C10 C11 1.3900 . ?
C11 H11 0.9500 . ?
C15 N17 1.326(15) . ?
C15 O16 1.205(13) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C19 1.502(16) . ?
C18 N17 1.510(15) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.449(16) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C21 1.482(15) . ?
C21 H21 1.0000 . ?
C21 C22 1.523(18) . ?
C21 N17 1.440(14) . ?
C22 N24 1.400(14) . ?
C22 O23 1.259(13) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C25 C27 1.583(18) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C26 C27 1.567(18) . ?
C27 C28 1.541(14) . ?
C27 N24 1.384(15) . ?
C28 N30 1.343(13) . ?
C28 O29 1.188(12) . ?
C32 H32 0.9500 . ?
C32 C33 1.472(11) . ?
C32 N31 1.328(12) . ?
C33 C38 1.3900 . ?
C33 C34 1.3900 . ?
C38 H38 0.9500 . ?
C38 C37 1.3900 . ?
C37 H37 0.9500 . ?
C37 C36 1.3900 . ?
C36 C35 1.3900 . ?
C36 C39 1.513(12) . ?
C35 H35 0.9500 . ?
C35 C34 1.3900 . ?
C34 H34 0.9500 . ?
C39 N41 1.355(14) . ?
C39 O40 1.224(13) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 C43 1.479(17) . ?
C42 N41 1.475(14) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 C44 1.503(17) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C44 C45 1.573(15) . ?
C45 H45 1.0000 . ?
C45 C46 1.592(15) . ?
C45 N41 1.549(14) . ?
C46 N48 1.340(14) . ?
C46 O47 1.170(12) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C49 C51 1.425(16) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C50 C51 1.729(15) . ?
C51 C52 1.548(16) . ?
C51 N48 1.512(14) . ?
C52 N54 1.363(13) . ?
C52 O53 1.214(12) . ?
C56 H56 0.9500 . ?
C56 C57 1.488(11) . ?
C56 N55 1.281(12) . ?
C59 H59 0.9500 . ?
C59 C58 1.3900 . ?
C59 C60 1.3900 . ?
C58 H58 0.9500 . ?
C58 C57 1.3900 . ?
C57 C62 1.3900 . ?
C62 H62 0.9500 . ?
C62 C61 1.3900 . ?
C61 H61 0.9500 . ?
C61 C60 1.3900 . ?
C60 C63 1.482(12) . ?
C63 N65 1.391(13) . ?
C63 O64 1.236(11) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C66 C67 1.591(17) . ?
C66 N65 1.642(13) . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C67 C68 1.48(2) . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C68 C69 1.483(16) . ?
C69 H69 1.0000 . ?
C69 C70 1.594(17) . ?
C69 N65 1.387(14) . ?
C70 N72 1.309(13) . ?
C70 O71 1.272(13) . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C73 C75 1.607(15) . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C74 C75 1.574(14) . ?
C75 C76 1.398(15) . ?
C75 N72 1.459(13) . ?
C76 N78 1.409(13) . ?
C76 O77 1.317(13) . ?
C80 H80 0.9500 . ?
C80 C81 1.434(11) . ?
C80 N79 1.278(12) . ?
C82 H82 0.9500 . ?
C82 C81 1.3900 . ?
C82 C83 1.3900 . ?
C81 C86 1.3900 . ?
C86 H86 0.9500 . ?
C86 C85 1.3900 . ?
C85 H85 0.9500 . ?
C85 C84 1.3900 . ?
C84 C83 1.3900 . ?
C84 C87 1.453(17) . ?
C83 H83 0.9500 . ?
C87 N89 1.322(18) . ?
C87 O88 1.289(19) . ?
C90 H90A 0.9900 . ?
C90 H90B 0.9900 . ?
C90 C91 1.443(17) . ?
C90 N89 1.42(2) . ?
C91 H91A 0.9900 . ?
C91 H91B 0.9900 . ?
C91 C92 1.498(19) . ?
C92 H92A 0.9900 . ?
C92 H92B 0.9900 . ?
C92 C93 1.584(19) . ?
C93 H93 1.0000 . ?
C93 C94 1.52(3) . ?
C93 N89 1.459(17) . ?
C94 N96 1.451(17) . ?
C94 O95 1.221(17) . ?
C101 H10A 0.9800 . ?
C101 H10B 0.9800 . ?
C101 H10C 0.9800 . ?
C101 C103 1.606(14) . ?
C102 H10D 0.9800 . ?
C102 H10E 0.9800 . ?
C102 H10F 0.9800 . ?
C102 C103 1.444(14) . ?
C103 C104 1.467(15) . ?
C103 N196 1.499(12) . ?
C104 N106 1.427(14) . ?
C104 O105 1.169(13) . ?
C108 H108 0.9500 . ?
C108 C109 1.464(12) . ?
C108 N107 1.289(13) . ?
C112 C113 1.3900 . ?
C112 C111 1.3900 . ?
C112 C115 1.493(13) . ?
C113 H113 0.9500 . ?
C113 C114 1.3900 . ?
C114 H114 0.9500 . ?
C114 C109 1.3900 . ?
C109 C110 1.3900 . ?
C110 H110 0.9500 . ?
C110 C111 1.3900 . ?
C111 H111 0.9500 . ?
C115 N117 1.299(14) . ?
C115 O116 1.308(13) . ?
C118 H11A 0.9900 . ?
C118 H11B 0.9900 . ?
C118 C119 1.494(18) . ?
C118 N117 1.583(14) . ?
C119 H11C 0.9900 . ?
C119 H11D 0.9900 . ?
C119 C120 1.461(18) . ?
C120 H12A 0.9900 . ?
C120 H12B 0.9900 . ?
C120 C121 1.560(16) . ?
C121 H121 1.0000 . ?
C121 C122 1.515(14) . ?
C121 N117 1.408(14) . ?
C122 N124 1.443(12) . ?
C122 O123 1.179(11) . ?
C125 H12C 0.9800 . ?
C125 H12D 0.9800 . ?
C125 H12E 0.9800 . ?
C125 C127 1.616(17) . ?
C126 H12F 0.9800 . ?
C126 H12G 0.9800 . ?
C126 H12H 0.9800 . ?
C126 C127 1.482(16) . ?
C127 C128 1.560(17) . ?
C127 N124 1.455(14) . ?
C128 N130 1.352(14) . ?
C128 O129 1.333(14) . ?
C132 H132 0.9500 . ?
C132 C133 1.449(12) . ?
C132 N131 1.308(14) . ?
C133 C134 1.3900 . ?
C133 C138 1.3900 . ?
C134 H134 0.9500 . ?
C134 C135 1.3900 . ?
C135 H135 0.9500 . ?
C135 C136 1.3900 . ?
C136 C137 1.3900 . ?
C136 C139 1.503(13) . ?
C137 H137 0.9500 . ?
C137 C138 1.3900 . ?
C138 H138 0.9500 . ?
C139 N141 1.328(15) . ?
C139 O140 1.245(14) . ?
C142 H14A 0.9900 . ?
C142 H14B 0.9900 . ?
C142 C143 1.38(2) . ?
C142 N141 1.562(15) . ?
C143 H14C 0.9900 . ?
C143 H14D 0.9900 . ?
C143 C144 1.508(17) . ?
C144 H14E 0.9900 . ?
C144 H14F 0.9900 . ?
C144 C145 1.642(16) . ?
C145 H145 1.0000 . ?
C145 C146 1.567(16) . ?
C145 N141 1.482(15) . ?
C146 N148 1.406(14) . ?
C146 O147 1.230(12) . ?
C149 H14G 0.9800 . ?
C149 H14H 0.9800 . ?
C149 H14I 0.9800 . ?
C149 C151 1.402(17) . ?
C150 H15A 0.9800 . ?
C150 H15B 0.9800 . ?
C150 H15C 0.9800 . ?
C150 C151 1.630(16) . ?
C151 C152 1.425(17) . ?
C151 N148 1.447(13) . ?
C152 N154 1.456(14) . ?
C152 O153 1.202(12) . ?
C156 H156 0.9500 . ?
C156 C157 1.407(11) . ?
C156 N155 1.334(12) . ?
C161 H161 0.9500 . ?
C161 C162 1.3900 . ?
C161 C160 1.3900 . ?
C162 H162 0.9500 . ?
C162 C157 1.3900 . ?
C157 C158 1.3900 . ?
C158 H158 0.9500 . ?
C158 C159 1.3900 . ?
C159 H159 0.9500 . ?
C159 C160 1.3900 . ?
C160 C163 1.560(11) . ?
C163 N165 1.357(13) . ?
C163 O164 1.232(11) . ?
C166 H16A 0.9900 . ?
C166 H16B 0.9900 . ?
C166 C167 1.586(18) . ?
C166 N165 1.431(14) . ?
C167 H16C 0.9900 . ?
C167 H16D 0.9900 . ?
C167 C168 1.776(19) . ?
C168 H16E 0.9900 . ?
C168 H16F 0.9900 . ?
C168 C169 1.517(17) . ?
C169 H169 1.0000 . ?
C169 C170 1.379(17) . ?
C169 N165 1.479(14) . ?
C170 N172 1.260(13) . ?
C170 O171 1.317(14) . ?
C173 H17A 0.9800 . ?
C173 H17B 0.9800 . ?
C173 H17C 0.9800 . ?
C173 C175 1.492(14) . ?
C174 H17D 0.9800 . ?
C174 H17E 0.9800 . ?
C174 H17F 0.9800 . ?
C174 C175 1.565(13) . ?
C175 C176 1.453(15) . ?
C175 N172 1.506(13) . ?
C176 N178 1.456(13) . ?
C176 O177 1.187(13) . ?
C180 H180 0.9500 . ?
C180 C181 1.423(11) . ?
C180 N179 1.357(12) . ?
C186 H186 0.9500 . ?
C186 C181 1.3900 . ?
C186 C185 1.3900 . ?
C181 C182 1.3900 . ?
C182 H182 0.9500 . ?
C182 C183 1.3900 . ?
C183 H183 0.9500 . ?
C183 C184 1.3900 . ?
C184 C185 1.3900 . ?
C184 C187 1.494(11) . ?
C185 H185 0.9500 . ?
C187 N189 1.366(13) . ?
C187 O188 1.202(11) . ?
C190 H19C 0.9900 . ?
C190 H19D 0.9900 . ?
C190 C191 1.666(13) . ?
C190 N189 1.505(13) . ?
C191 H19E 0.9900 . ?
C191 H19F 0.9900 . ?
C191 C192 1.486(14) . ?
C192 H19G 0.9900 . ?
C192 H19H 0.9900 . ?
C192 C193 1.559(15) . ?
C193 H193 1.0000 . ?
C193 C194 1.496(15) . ?
C193 N189 1.520(12) . ?
C194 N196 1.345(13) . ?
C194 O195 1.199(11) . ?
N6 H6 0.8800 . ?
N6 N7 1.324(18) . ?
N24 H24 0.8800 . ?
N30 H30 0.8800 . ?
N30 N31 1.479(11) . ?
N48 H48 0.8800 . ?
N54 H54 0.8800 . ?
N54 N55 1.372(12) . ?
N72 H72 0.8800 . ?
N78 H78 0.8800 . ?
N78 N79 1.384(11) . ?
N96 H96 0.8800 . ?
N106 H106 0.8800 . ?
N106 N107 1.312(12) . ?
N124 H124 0.8800 . ?
N130 H130 0.8800 . ?
N130 N131 1.443(13) . ?
N148 H148 0.8800 . ?
N154 H154 0.8800 . ?
N154 N155 1.302(11) . ?
N172 H172 0.8800 . ?
N178 H178 0.8800 . ?
N178 N179 1.369(11) . ?
N196 H196 0.8800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C3 C1 H1A 109.5 . . ?
C3 C1 H1B 109.5 . . ?
C3 C1 H1C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C3 C2 H2A 109.5 . . ?
C3 C2 H2B 109.5 . . ?
C3 C2 H2C 109.5 . . ?
C2 C3 C1 106.9(16) . . ?
C2 C3 C4 106.8(18) . . ?
C4 C3 C1 106.8(16) . . ?
N96 C3 C1 101.2(17) . . ?
N96 C3 C2 118.6(18) . . ?
N96 C3 C4 115.5(16) . . ?
N6 C4 C3 112.9(18) . . ?
O5 C4 C3 125.6(18) . . ?
O5 C4 N6 121(2) . . ?
C9 C8 H8 121.8 . . ?
N7 C8 H8 121.8 . . ?
N7 C8 C9 116.3(16) . . ?
C13 C12 C11 120.0 . . ?
C13 C12 C15 119.3(8) . . ?
C11 C12 C15 120.7(8) . . ?
C12 C13 H13 120.0 . . ?
C12 C13 C14 120.0 . . ?
C14 C13 H13 120.0 . . ?
C13 C14 H14 120.0 . . ?
C9 C14 C13 120.0 . . ?
C9 C14 H14 120.0 . . ?
C14 C9 C8 115.6(10) . . ?
C14 C9 C10 120.0 . . ?
C10 C9 C8 124.3(10) . . ?
C9 C10 H10 120.0 . . ?
C11 C10 C9 120.0 . . ?
C11 C10 H10 120.0 . . ?
C12 C11 H11 120.0 . . ?
C10 C11 C12 120.0 . . ?
C10 C11 H11 120.0 . . ?
N17 C15 C12 117.1(11) . . ?
O16 C15 C12 119.1(11) . . ?
O16 C15 N17 123.7(13) . . ?
H18A C18 H18B 109.9 . . ?
C19 C18 H18A 112.3 . . ?
C19 C18 H18B 112.3 . . ?
C19 C18 N17 97.1(10) . . ?
N17 C18 H18A 112.3 . . ?
N17 C18 H18B 112.3 . . ?
C18 C19 H19A 108.6 . . ?
C18 C19 H19B 108.6 . . ?
H19A C19 H19B 107.6 . . ?
C20 C19 C18 114.5(12) . . ?
C20 C19 H19A 108.6 . . ?
C20 C19 H19B 108.6 . . ?
C19 C20 H20A 111.4 . . ?
C19 C20 H20B 111.4 . . ?
C19 C20 C21 102.0(12) . . ?
H20A C20 H20B 109.2 . . ?
C21 C20 H20A 111.4 . . ?
C21 C20 H20B 111.4 . . ?
C20 C21 H21 109.9 . . ?
C20 C21 C22 112.2(12) . . ?
C22 C21 H21 109.9 . . ?
N17 C21 C20 109.1(11) . . ?
N17 C21 H21 109.9 . . ?
N17 C21 C22 105.7(9) . . ?
N24 C22 C21 114.0(9) . . ?
O23 C22 C21 132.3(12) . . ?
O23 C22 N24 113.3(12) . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C27 C25 H25A 109.5 . . ?
C27 C25 H25B 109.5 . . ?
C27 C25 H25C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C27 C26 H26A 109.5 . . ?
C27 C26 H26B 109.5 . . ?
C27 C26 H26C 109.5 . . ?
C26 C27 C25 103.3(12) . . ?
C28 C27 C25 107.2(10) . . ?
C28 C27 C26 101.8(10) . . ?
N24 C27 C25 118.7(11) . . ?
N24 C27 C26 107.3(10) . . ?
N24 C27 C28 116.3(11) . . ?
N30 C28 C27 110.3(10) . . ?
O29 C28 C27 124.3(11) . . ?
O29 C28 N30 124.8(10) . . ?
C33 C32 H32 120.7 . . ?
N31 C32 H32 120.7 . . ?
N31 C32 C33 118.5(9) . . ?
C38 C33 C32 122.7(6) . . ?
C38 C33 C34 120.0 . . ?
C34 C33 C32 117.0(6) . . ?
C33 C38 H38 120.0 . . ?
C37 C38 C33 120.0 . . ?
C37 C38 H38 120.0 . . ?
C38 C37 H37 120.0 . . ?
C38 C37 C36 120.0 . . ?
C36 C37 H37 120.0 . . ?
C37 C36 C35 120.0 . . ?
C37 C36 C39 116.0(6) . . ?
C35 C36 C39 122.2(6) . . ?
C36 C35 H35 120.0 . . ?
C36 C35 C34 120.0 . . ?
C34 C35 H35 120.0 . . ?
C33 C34 H34 120.0 . . ?
C35 C34 C33 120.0 . . ?
C35 C34 H34 120.0 . . ?
N41 C39 C36 118.5(10) . . ?
O40 C39 C36 123.8(10) . . ?
O40 C39 N41 117.8(11) . . ?
H42A C42 H42B 108.6 . . ?
C43 C42 H42A 110.3 . . ?
C43 C42 H42B 110.3 . . ?
N41 C42 H42A 110.3 . . ?
N41 C42 H42B 110.3 . . ?
N41 C42 C43 107.1(10) . . ?
C42 C43 H43A 110.4 . . ?
C42 C43 H43B 110.4 . . ?
C42 C43 C44 106.5(11) . . ?
H43A C43 H43B 108.6 . . ?
C44 C43 H43A 110.4 . . ?
C44 C43 H43B 110.4 . . ?
C43 C44 H44A 110.1 . . ?
C43 C44 H44B 110.1 . . ?
C43 C44 C45 107.9(10) . . ?
H44A C44 H44B 108.4 . . ?
C45 C44 H44A 110.1 . . ?
C45 C44 H44B 110.1 . . ?
C44 C45 H45 111.8 . . ?
C44 C45 C46 111.1(9) . . ?
C46 C45 H45 111.8 . . ?
N41 C45 C44 101.8(9) . . ?
N41 C45 H45 111.8 . . ?
N41 C45 C46 108.1(8) . . ?
N48 C46 C45 108.9(9) . . ?
O47 C46 C45 124.5(11) . . ?
O47 C46 N48 126.3(11) . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C51 C49 H49A 109.5 . . ?
C51 C49 H49B 109.5 . . ?
C51 C49 H49C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C51 C50 H50A 109.5 . . ?
C51 C50 H50B 109.5 . . ?
C51 C50 H50C 109.5 . . ?
C49 C51 C50 118.1(10) . . ?
C49 C51 C52 116.0(10) . . ?
C49 C51 N48 111.9(10) . . ?
C52 C51 C50 102.0(9) . . ?
N48 C51 C50 101.1(8) . . ?
N48 C51 C52 106.0(9) . . ?
N54 C52 C51 113.6(9) . . ?
O53 C52 C51 123.2(10) . . ?
O53 C52 N54 121.1(10) . . ?
C57 C56 H56 121.5 . . ?
N55 C56 H56 121.5 . . ?
N55 C56 C57 116.9(8) . . ?
C58 C59 H59 120.0 . . ?
C58 C59 C60 120.0 . . ?
C60 C59 H59 120.0 . . ?
C59 C58 H58 120.0 . . ?
C59 C58 C57 120.0 . . ?
C57 C58 H58 120.0 . . ?
C58 C57 C56 120.4(5) . . ?
C62 C57 C56 119.2(5) . . ?
C62 C57 C58 120.0 . . ?
C57 C62 H62 120.0 . . ?
C57 C62 C61 120.0 . . ?
C61 C62 H62 120.0 . . ?
C62 C61 H61 120.0 . . ?
C62 C61 C60 120.0 . . ?
C60 C61 H61 120.0 . . ?
C59 C60 C63 115.3(5) . . ?
C61 C60 C59 120.0 . . ?
C61 C60 C63 123.9(5) . . ?
N65 C63 C60 122.0(8) . . ?
O64 C63 C60 122.1(9) . . ?
O64 C63 N65 115.1(9) . . ?
H66A C66 H66B 110.5 . . ?
C67 C66 H66A 113.1 . . ?
C67 C66 H66B 113.1 . . ?
C67 C66 N65 93.1(9) . . ?
N65 C66 H66A 113.1 . . ?
N65 C66 H66B 113.1 . . ?
C66 C67 H67A 109.4 . . ?
C66 C67 H67B 109.4 . . ?
H67A C67 H67B 108.0 . . ?
C68 C67 C66 111.1(12) . . ?
C68 C67 H67A 109.4 . . ?
C68 C67 H67B 109.4 . . ?
C67 C68 H68A 112.1 . . ?
C67 C68 H68B 112.1 . . ?
C67 C68 C69 98.4(11) . . ?
H68A C68 H68B 109.7 . . ?
C69 C68 H68A 112.1 . . ?
C69 C68 H68B 112.1 . . ?
C68 C69 H69 107.4 . . ?
C68 C69 C70 116.0(11) . . ?
C70 C69 H69 107.4 . . ?
N65 C69 C68 110.7(10) . . ?
N65 C69 H69 107.4 . . ?
N65 C69 C70 107.5(10) . . ?
N72 C70 C69 117.8(10) . . ?
O71 C70 C69 120.2(10) . . ?
O71 C70 N72 121.8(11) . . ?
H73A C73 H73B 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C75 C73 H73A 109.5 . . ?
C75 C73 H73B 109.5 . . ?
C75 C73 H73C 109.5 . . ?
H74A C74 H74B 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C75 C74 H74A 109.5 . . ?
C75 C74 H74B 109.5 . . ?
C75 C74 H74C 109.5 . . ?
C74 C75 C73 106.9(8) . . ?
C76 C75 C73 113.6(9) . . ?
C76 C75 C74 107.0(9) . . ?
C76 C75 N72 111.2(9) . . ?
N72 C75 C73 105.6(9) . . ?
N72 C75 C74 112.6(8) . . ?
C75 C76 N78 119.8(10) . . ?
O77 C76 C75 123.8(10) . . ?
O77 C76 N78 115.2(10) . . ?
C81 C80 H80 117.1 . . ?
N79 C80 H80 117.1 . . ?
N79 C80 C81 125.7(9) . . ?
C81 C82 H82 120.0 . . ?
C81 C82 C83 120.0 . . ?
C83 C82 H82 120.0 . . ?
C82 C81 C80 119.5(6) . . ?
C86 C81 C80 120.5(6) . . ?
C86 C81 C82 120.0 . . ?
C81 C86 H86 120.0 . . ?
C81 C86 C85 120.0 . . ?
C85 C86 H86 120.0 . . ?
C86 C85 H85 120.0 . . ?
C84 C85 C86 120.0 . . ?
C84 C85 H85 120.0 . . ?
C85 C84 C87 125.6(8) . . ?
C83 C84 C85 120.0 . . ?
C83 C84 C87 114.4(8) . . ?
C82 C83 H83 120.0 . . ?
C84 C83 C82 120.0 . . ?
C84 C83 H83 120.0 . . ?
N89 C87 C84 119.0(16) . . ?
O88 C87 C84 124.2(13) . . ?
O88 C87 N89 116.6(15) . . ?
H90A C90 H90B 108.3 . . ?
C91 C90 H90A 109.9 . . ?
C91 C90 H90B 109.9 . . ?
N89 C90 H90A 109.9 . . ?
N89 C90 H90B 109.9 . . ?
N89 C90 C91 108.8(16) . . ?
C90 C91 H91A 111.4 . . ?
C90 C91 H91B 111.4 . . ?
C90 C91 C92 101.6(16) . . ?
H91A C91 H91B 109.3 . . ?
C92 C91 H91A 111.4 . . ?
C92 C91 H91B 111.4 . . ?
C91 C92 H92A 111.0 . . ?
C91 C92 H92B 111.0 . . ?
C91 C92 C93 103.7(15) . . ?
H92A C92 H92B 109.0 . . ?
C93 C92 H92A 111.0 . . ?
C93 C92 H92B 111.0 . . ?
C92 C93 H93 110.3 . . ?
C94 C93 C92 118.1(19) . . ?
C94 C93 H93 110.3 . . ?
N89 C93 C92 100.1(14) . . ?
N89 C93 H93 110.3 . . ?
N89 C93 C94 107.1(15) . . ?
N96 C94 C93 117.1(16) . . ?
O95 C94 C93 123.2(18) . . ?
O95 C94 N96 112.6(17) . . ?
H10A C101 H10B 109.5 . . ?
H10A C101 H10C 109.5 . . ?
H10B C101 H10C 109.5 . . ?
C103 C101 H10A 109.5 . . ?
C103 C101 H10B 109.5 . . ?
C103 C101 H10C 109.5 . . ?
H10D C102 H10E 109.5 . . ?
H10D C102 H10F 109.5 . . ?
H10E C102 H10F 109.5 . . ?
C103 C102 H10D 109.5 . . ?
C103 C102 H10E 109.5 . . ?
C103 C102 H10F 109.5 . . ?
C102 C103 C101 112.7(9) . . ?
C102 C103 C104 115.5(9) . . ?
C102 C103 N196 108.8(8) . . ?
C104 C103 C101 102.9(8) . . ?
C104 C103 N196 113.9(9) . . ?
N196 C103 C101 102.1(7) . . ?
N106 C104 C103 118.3(10) . . ?
O105 C104 C103 122.0(12) . . ?
O105 C104 N106 119.1(11) . . ?
C109 C108 H108 116.2 . . ?
N107 C108 H108 116.2 . . ?
N107 C108 C109 127.5(10) . . ?
C113 C112 C111 120.0 . . ?
C113 C112 C115 116.8(6) . . ?
C111 C112 C115 123.2(6) . . ?
C112 C113 H113 120.0 . . ?
C112 C113 C114 120.0 . . ?
C114 C113 H113 120.0 . . ?
C113 C114 H114 120.0 . . ?
C113 C114 C109 120.0 . . ?
C109 C114 H114 120.0 . . ?
C114 C109 C108 118.3(7) . . ?
C110 C109 C108 121.6(7) . . ?
C110 C109 C114 120.0 . . ?
C109 C110 H110 120.0 . . ?
C111 C110 C109 120.0 . . ?
C111 C110 H110 120.0 . . ?
C112 C111 H111 120.0 . . ?
C110 C111 C112 120.0 . . ?
C110 C111 H111 120.0 . . ?
N117 C115 C112 121.3(11) . . ?
N117 C115 O116 120.6(10) . . ?
O116 C115 C112 118.0(10) . . ?
H11A C118 H11B 109.2 . . ?
C119 C118 H11A 111.3 . . ?
C119 C118 H11B 111.3 . . ?
C119 C118 N117 102.2(10) . . ?
N117 C118 H11A 111.3 . . ?
N117 C118 H11B 111.3 . . ?
C118 C119 H11C 110.8 . . ?
C118 C119 H11D 110.8 . . ?
H11C C119 H11D 108.9 . . ?
C120 C119 C118 104.5(12) . . ?
C120 C119 H11C 110.8 . . ?
C120 C119 H11D 110.8 . . ?
C119 C120 H12A 110.2 . . ?
C119 C120 H12B 110.2 . . ?
C119 C120 C121 107.6(10) . . ?
H12A C120 H12B 108.5 . . ?
C121 C120 H12A 110.2 . . ?
C121 C120 H12B 110.2 . . ?
C120 C121 H121 111.9 . . ?
C122 C121 C120 113.0(10) . . ?
C122 C121 H121 111.9 . . ?
N117 C121 C120 102.5(10) . . ?
N117 C121 H121 111.9 . . ?
N117 C121 C122 105.1(8) . . ?
N124 C122 C121 112.1(8) . . ?
O123 C122 C121 128.0(10) . . ?
O123 C122 N124 119.5(10) . . ?
H12C C125 H12D 109.5 . . ?
H12C C125 H12E 109.5 . . ?
H12D C125 H12E 109.5 . . ?
C127 C125 H12C 109.5 . . ?
C127 C125 H12D 109.5 . . ?
C127 C125 H12E 109.5 . . ?
H12F C126 H12G 109.5 . . ?
H12F C126 H12H 109.5 . . ?
H12G C126 H12H 109.5 . . ?
C127 C126 H12F 109.5 . . ?
C127 C126 H12G 109.5 . . ?
C127 C126 H12H 109.5 . . ?
C126 C127 C125 112.4(10) . . ?
C126 C127 C128 105.6(10) . . ?
C128 C127 C125 104.3(10) . . ?
N124 C127 C125 105.9(9) . . ?
N124 C127 C126 120.8(11) . . ?
N124 C127 C128 106.5(9) . . ?
N130 C128 C127 114.3(10) . . ?
O129 C128 C127 119.0(10) . . ?
O129 C128 N130 126.4(11) . . ?
C133 C132 H132 118.8 . . ?
N131 C132 H132 118.8 . . ?
N131 C132 C133 122.4(10) . . ?
C134 C133 C132 118.1(7) . . ?
C134 C133 C138 120.0 . . ?
C138 C133 C132 121.9(7) . . ?
C133 C134 H134 120.0 . . ?
C135 C134 C133 120.0 . . ?
C135 C134 H134 120.0 . . ?
C134 C135 H135 120.0 . . ?
C134 C135 C136 120.0 . . ?
C136 C135 H135 120.0 . . ?
C135 C136 C139 118.2(8) . . ?
C137 C136 C135 120.0 . . ?
C137 C136 C139 121.0(8) . . ?
C136 C137 H137 120.0 . . ?
C138 C137 C136 120.0 . . ?
C138 C137 H137 120.0 . . ?
C133 C138 H138 120.0 . . ?
C137 C138 C133 120.0 . . ?
C137 C138 H138 120.0 . . ?
N141 C139 C136 115.9(12) . . ?
O140 C139 C136 122.8(13) . . ?
O140 C139 N141 121.2(12) . . ?
H14A C142 H14B 109.0 . . ?
C143 C142 H14A 111.0 . . ?
C143 C142 H14B 111.0 . . ?
C143 C142 N141 103.6(11) . . ?
N141 C142 H14A 111.0 . . ?
N141 C142 H14B 111.0 . . ?
C142 C143 H14C 108.4 . . ?
C142 C143 H14D 108.4 . . ?
C142 C143 C144 115.5(13) . . ?
H14C C143 H14D 107.5 . . ?
C144 C143 H14C 108.4 . . ?
C144 C143 H14D 108.4 . . ?
C143 C144 H14E 112.1 . . ?
C143 C144 H14F 112.1 . . ?
C143 C144 C145 98.5(10) . . ?
H14E C144 H14F 109.7 . . ?
C145 C144 H14E 112.1 . . ?
C145 C144 H14F 112.1 . . ?
C144 C145 H145 112.1 . . ?
C146 C145 C144 101.9(10) . . ?
C146 C145 H145 112.1 . . ?
N141 C145 C144 104.8(9) . . ?
N141 C145 H145 112.1 . . ?
N141 C145 C146 113.3(9) . . ?
N148 C146 C145 112.7(9) . . ?
O147 C146 C145 121.2(12) . . ?
O147 C146 N148 124.8(11) . . ?
H14G C149 H14H 109.5 . . ?
H14G C149 H14I 109.5 . . ?
H14H C149 H14I 109.5 . . ?
C151 C149 H14G 109.5 . . ?
C151 C149 H14H 109.5 . . ?
C151 C149 H14I 109.5 . . ?
H15A C150 H15B 109.5 . . ?
H15A C150 H15C 109.5 . . ?
H15B C150 H15C 109.5 . . ?
C151 C150 H15A 109.5 . . ?
C151 C150 H15B 109.5 . . ?
C151 C150 H15C 109.5 . . ?
C149 C151 C150 115.0(12) . . ?
C149 C151 C152 114.4(11) . . ?
C149 C151 N148 106.9(10) . . ?
C152 C151 C150 103.4(10) . . ?
C152 C151 N148 115.4(12) . . ?
N148 C151 C150 101.2(9) . . ?
C151 C152 N154 113.2(9) . . ?
O153 C152 C151 127.3(12) . . ?
O153 C152 N154 118.2(10) . . ?
C157 C156 H156 119.4 . . ?
N155 C156 H156 119.4 . . ?
N155 C156 C157 121.2(8) . . ?
C162 C161 H161 120.0 . . ?
C162 C161 C160 120.0 . . ?
C160 C161 H161 120.0 . . ?
C161 C162 H162 120.0 . . ?
C161 C162 C157 120.0 . . ?
C157 C162 H162 120.0 . . ?
C162 C157 C156 117.9(6) . . ?
C158 C157 C156 122.1(6) . . ?
C158 C157 C162 120.0 . . ?
C157 C158 H158 120.0 . . ?
C157 C158 C159 120.0 . . ?
C159 C158 H158 120.0 . . ?
C158 C159 H159 120.0 . . ?
C158 C159 C160 120.0 . . ?
C160 C159 H159 120.0 . . ?
C161 C160 C163 125.0(5) . . ?
C159 C160 C161 120.0 . . ?
C159 C160 C163 115.0(5) . . ?
N165 C163 C160 121.1(8) . . ?
O164 C163 C160 119.7(9) . . ?
O164 C163 N165 119.2(9) . . ?
H16A C166 H16B 109.1 . . ?
C167 C166 H16A 111.1 . . ?
C167 C166 H16B 111.1 . . ?
N165 C166 H16A 111.1 . . ?
N165 C166 H16B 111.1 . . ?
N165 C166 C167 103.2(10) . . ?
C166 C167 H16C 112.7 . . ?
C166 C167 H16D 112.7 . . ?
C166 C167 C168 95.4(11) . . ?
H16C C167 H16D 110.2 . . ?
C168 C167 H16C 112.7 . . ?
C168 C167 H16D 112.7 . . ?
C167 C168 H16E 111.7 . . ?
C167 C168 H16F 111.7 . . ?
H16E C168 H16F 109.5 . . ?
C169 C168 C167 100.3(10) . . ?
C169 C168 H16E 111.7 . . ?
C169 C168 H16F 111.7 . . ?
C168 C169 H169 104.2 . . ?
C170 C169 C168 119.8(11) . . ?
C170 C169 H169 104.2 . . ?
C170 C169 N165 115.9(11) . . ?
N165 C169 C168 106.6(9) . . ?
N165 C169 H169 104.2 . . ?
N172 C170 C169 121.5(12) . . ?
N172 C170 O171 120.7(11) . . ?
O171 C170 C169 116.5(10) . . ?
H17A C173 H17B 109.5 . . ?
H17A C173 H17C 109.5 . . ?
H17B C173 H17C 109.5 . . ?
C175 C173 H17A 109.5 . . ?
C175 C173 H17B 109.5 . . ?
C175 C173 H17C 109.5 . . ?
H17D C174 H17E 109.5 . . ?
H17D C174 H17F 109.5 . . ?
H17E C174 H17F 109.5 . . ?
C175 C174 H17D 109.5 . . ?
C175 C174 H17E 109.5 . . ?
C175 C174 H17F 109.5 . . ?
C173 C175 C174 111.6(8) . . ?
C173 C175 N172 111.6(8) . . ?
C176 C175 C173 111.5(9) . . ?
C176 C175 C174 104.8(8) . . ?
C176 C175 N172 110.5(9) . . ?
N172 C175 C174 106.6(8) . . ?
C175 C176 N178 117.4(10) . . ?
O177 C176 C175 125.1(10) . . ?
O177 C176 N178 117.4(11) . . ?
C181 C180 H180 117.3 . . ?
N179 C180 H180 117.3 . . ?
N179 C180 C181 125.3(9) . . ?
C181 C186 H186 120.0 . . ?
C181 C186 C185 120.0 . . ?
C185 C186 H186 120.0 . . ?
C186 C181 C180 124.3(6) . . ?
C182 C181 C180 115.7(6) . . ?
C182 C181 C186 120.0 . . ?
C181 C182 H182 120.0 . . ?
C183 C182 C181 120.0 . . ?
C183 C182 H182 120.0 . . ?
C182 C183 H183 120.0 . . ?
C184 C183 C182 120.0 . . ?
C184 C183 H183 120.0 . . ?
C183 C184 C187 116.6(6) . . ?
C185 C184 C183 120.0 . . ?
C185 C184 C187 123.0(6) . . ?
C186 C185 H185 120.0 . . ?
C184 C185 C186 120.0 . . ?
C184 C185 H185 120.0 . . ?
N189 C187 C184 122.5(9) . . ?
O188 C187 C184 122.1(9) . . ?
O188 C187 N189 115.4(10) . . ?
H19C C190 H19D 109.6 . . ?
C191 C190 H19C 111.9 . . ?
C191 C190 H19D 111.9 . . ?
N189 C190 H19C 111.9 . . ?
N189 C190 H19D 111.9 . . ?
N189 C190 C191 99.4(7) . . ?
C190 C191 H19E 111.0 . . ?
C190 C191 H19F 111.0 . . ?
H19E C191 H19F 109.0 . . ?
C192 C191 C190 103.8(8) . . ?
C192 C191 H19E 111.0 . . ?
C192 C191 H19F 111.0 . . ?
C191 C192 H19G 110.6 . . ?
C191 C192 H19H 110.6 . . ?
C191 C192 C193 105.6(9) . . ?
H19G C192 H19H 108.8 . . ?
C193 C192 H19G 110.6 . . ?
C193 C192 H19H 110.6 . . ?
C192 C193 H193 109.0 . . ?
C194 C193 C192 114.4(10) . . ?
C194 C193 H193 109.0 . . ?
C194 C193 N189 113.1(9) . . ?
N189 C193 C192 102.1(8) . . ?
N189 C193 H193 109.0 . . ?
N196 C194 C193 114.8(10) . . ?
O195 C194 C193 121.0(9) . . ?
O195 C194 N196 124.1(10) . . ?
C4 N6 H6 118.7 . . ?
N7 N6 C4 122.6(16) . . ?
N7 N6 H6 118.7 . . ?
C8 N7 N6 117.2(16) . . ?
C15 N17 C18 125.3(11) . . ?
C15 N17 C21 122.5(11) . . ?
C21 N17 C18 110.9(10) . . ?
C22 N24 H24 119.1 . . ?
C27 N24 C22 121.8(10) . . ?
C27 N24 H24 119.1 . . ?
C28 N30 H30 122.9 . . ?
C28 N30 N31 114.2(8) . . ?
N31 N30 H30 122.9 . . ?
C32 N31 N30 113.1(8) . . ?
C39 N41 C42 120.4(10) . . ?
C39 N41 C45 128.7(10) . . ?
C42 N41 C45 110.2(9) . . ?
C46 N48 C51 124.5(9) . . ?
C46 N48 H48 117.8 . . ?
C51 N48 H48 117.8 . . ?
C52 N54 H54 121.6 . . ?
C52 N54 N55 116.9(8) . . ?
N55 N54 H54 121.6 . . ?
C56 N55 N54 113.6(8) . . ?
C63 N65 C66 123.3(9) . . ?
C63 N65 C69 123.5(8) . . ?
C69 N65 C66 110.7(9) . . ?
C70 N72 C75 126.9(9) . . ?
C70 N72 H72 116.6 . . ?
C75 N72 H72 116.6 . . ?
C76 N78 H78 119.2 . . ?
N79 N78 C76 121.7(9) . . ?
N79 N78 H78 119.2 . . ?
C80 N79 N78 115.4(8) . . ?
C87 N89 C90 130.2(14) . . ?
C87 N89 C93 116.7(15) . . ?
C90 N89 C93 111.1(12) . . ?
C3 N96 C94 122.6(16) . . ?
C3 N96 H96 118.7 . . ?
C94 N96 H96 118.7 . . ?
C104 N106 H106 120.6 . . ?
N107 N106 C104 118.8(9) . . ?
N107 N106 H106 120.6 . . ?
C108 N107 N106 115.6(9) . . ?
C115 N117 C118 125.4(9) . . ?
C115 N117 C121 123.1(11) . . ?
C121 N117 C118 111.5(9) . . ?
C122 N124 C127 118.7(8) . . ?
C122 N124 H124 120.6 . . ?
C127 N124 H124 120.6 . . ?
C128 N130 H130 123.1 . . ?
C128 N130 N131 113.9(9) . . ?
N131 N130 H130 123.1 . . ?
C132 N131 N130 109.7(9) . . ?
C139 N141 C142 118.3(11) . . ?
C139 N141 C145 131.9(10) . . ?
C145 N141 C142 109.6(10) . . ?
C146 N148 C151 121.8(10) . . ?
C146 N148 H148 119.1 . . ?
C151 N148 H148 119.1 . . ?
C152 N154 H154 121.9 . . ?
N155 N154 C152 116.3(7) . . ?
N155 N154 H154 121.9 . . ?
N154 N155 C156 115.1(8) . . ?
C163 N165 C166 131.2(10) . . ?
C163 N165 C169 115.2(8) . . ?
C166 N165 C169 113.6(9) . . ?
C170 N172 C175 125.7(10) . . ?
C170 N172 H172 117.1 . . ?
C175 N172 H172 117.1 . . ?
C176 N178 H178 120.1 . . ?
N179 N178 C176 119.9(9) . . ?
N179 N178 H178 120.1 . . ?
C180 N179 N178 115.0(8) . . ?
C187 N189 C190 124.2(8) . . ?
C187 N189 C193 120.2(8) . . ?
C190 N189 C193 114.1(8) . . ?
C103 N196 H196 118.8 . . ?
C194 N196 C103 122.5(9) . . ?
C194 N196 H196 118.8 . . ?

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
C1 C3 C4 N6 92.8(17) . . . . ?
C1 C3 C4 O5 -99(2) . . . . ?
C1 C3 N96 C94 -164.7(15) . . . . ?
C2 C3 C4 N6 -153.2(14) . . . . ?
C2 C3 C4 O5 15(3) . . . . ?
C2 C3 N96 C94 79(2) . . . . ?
C3 C4 N6 N7 177.4(14) . . . . ?
C4 C3 N96 C94 -50(2) . . . . ?
C4 N6 N7 C8 179.6(15) . . . . ?
C8 C9 C10 C11 -177.2(13) . . . . ?
C12 C13 C14 C9 0.0 . . . . ?
C12 C15 N17 C18 -12(2) . . . . ?
C12 C15 N17 C21 -177.1(11) . . . . ?
C13 C12 C11 C10 0.0 . . . . ?
C13 C12 C15 N17 122.8(10) . . . . ?
C13 C12 C15 O16 -53.4(14) . . . . ?
C13 C14 C9 C8 177.5(12) . . . . ?
C13 C14 C9 C10 0.0 . . . . ?
C14 C9 C10 C11 0.0 . . . . ?
C9 C8 N7 N6 179.8(14) . . . . ?
C9 C10 C11 C12 0.0 . . . . ?
C11 C12 C13 C14 0.0 . . . . ?
C11 C12 C15 N17 -56.9(13) . . . . ?
C11 C12 C15 O16 126.9(11) . . . . ?
C15 C12 C13 C14 -179.7(9) . . . . ?
C15 C12 C11 C10 179.7(9) . . . . ?
C18 C19 C20 C21 -19.3(19) . . . . ?
C19 C18 N17 C15 170.9(13) . . . . ?
C19 C18 N17 C21 -22.2(17) . . . . ?
C19 C20 C21 C22 120.1(13) . . . . ?
C19 C20 C21 N17 3.4(16) . . . . ?
C20 C21 C22 N24 96.8(12) . . . . ?
C20 C21 C22 O23 -75.7(17) . . . . ?
C20 C21 N17 C15 -179.7(12) . . . . ?
C20 C21 N17 C18 12.9(16) . . . . ?
C21 C22 N24 C27 -179.5(10) . . . . ?
C22 C21 N17 C15 59.5(15) . . . . ?
C22 C21 N17 C18 -107.9(13) . . . . ?
C25 C27 C28 N30 -166.4(12) . . . . ?
C25 C27 C28 O29 6(2) . . . . ?
C25 C27 N24 C22 72.8(14) . . . . ?
C26 C27 C28 N30 85.5(13) . . . . ?
C26 C27 C28 O29 -102.5(15) . . . . ?
C26 C27 N24 C22 -170.7(9) . . . . ?
C27 C28 N30 N31 -174.5(9) . . . . ?
C28 C27 N24 C22 -57.5(15) . . . . ?
C28 N30 N31 C32 176.6(9) . . . . ?
C32 C33 C38 C37 173.7(7) . . . . ?
C32 C33 C34 C35 -174.1(7) . . . . ?
C33 C32 N31 N30 -177.5(7) . . . . ?
C33 C38 C37 C36 0.0 . . . . ?
C38 C33 C34 C35 0.0 . . . . ?
C38 C37 C36 C35 0.0 . . . . ?
C38 C37 C36 C39 -165.3(8) . . . . ?
C37 C36 C35 C34 0.0 . . . . ?
C37 C36 C39 N41 -148.8(7) . . . . ?
C37 C36 C39 O40 30.1(14) . . . . ?
C36 C35 C34 C33 0.0 . . . . ?
C36 C39 N41 C42 -174.3(9) . . . . ?
C36 C39 N41 C45 15.8(15) . . . . ?
C35 C36 C39 N41 46.3(12) . . . . ?
C35 C36 C39 O40 -134.9(10) . . . . ?
C34 C33 C38 C37 0.0 . . . . ?
C39 C36 C35 C34 164.4(8) . . . . ?
C42 C43 C44 C45 -23.8(14) . . . . ?
C43 C42 N41 C39 170.0(11) . . . . ?
C43 C42 N41 C45 -18.3(12) . . . . ?
C43 C44 C45 C46 127.2(11) . . . . ?
C43 C44 C45 N41 12.3(11) . . . . ?
C44 C45 C46 N48 80.5(11) . . . . ?
C44 C45 C46 O47 -93.2(13) . . . . ?
C44 C45 N41 C39 174.3(10) . . . . ?
C44 C45 N41 C42 3.5(10) . . . . ?
C45 C46 N48 C51 -164.0(9) . . . . ?
C46 C45 N41 C39 57.2(13) . . . . ?
C46 C45 N41 C42 -113.5(9) . . . . ?
C49 C51 C52 N54 71.2(14) . . . . ?
C49 C51 C52 O53 -92.3(15) . . . . ?
C49 C51 N48 C46 -176.4(11) . . . . ?
C50 C51 C52 N54 -159.0(10) . . . . ?
C50 C51 C52 O53 37.5(15) . . . . ?
C50 C51 N48 C46 57.0(12) . . . . ?
C51 C52 N54 N55 -175.5(9) . . . . ?
C52 C51 N48 C46 -49.1(13) . . . . ?
C52 N54 N55 C56 -175.5(9) . . . . ?
C56 C57 C62 C61 173.5(7) . . . . ?
C59 C58 C57 C56 -173.5(8) . . . . ?
C59 C58 C57 C62 0.0 . . . . ?
C59 C60 C63 N65 -149.7(8) . . . . ?
C59 C60 C63 O64 19.0(12) . . . . ?
C58 C59 C60 C61 0.0 . . . . ?
C58 C59 C60 C63 -169.9(7) . . . . ?
C58 C57 C62 C61 0.0 . . . . ?
C57 C56 N55 N54 -176.7(8) . . . . ?
C57 C62 C61 C60 0.0 . . . . ?
C62 C61 C60 C59 0.0 . . . . ?
C62 C61 C60 C63 169.0(8) . . . . ?
C61 C60 C63 N65 40.8(12) . . . . ?
C61 C60 C63 O64 -150.5(8) . . . . ?
C60 C59 C58 C57 0.0 . . . . ?
C60 C63 N65 C66 11.5(17) . . . . ?
C60 C63 N65 C69 171.6(10) . . . . ?
C66 C67 C68 C69 -41.0(17) . . . . ?
C67 C66 N65 C63 155.3(12) . . . . ?
C67 C66 N65 C69 -7.0(15) . . . . ?
C67 C68 C69 C70 157.9(12) . . . . ?
C67 C68 C69 N65 35.1(16) . . . . ?
C68 C69 C70 N72 99.8(13) . . . . ?
C68 C69 C70 O71 -75.5(15) . . . . ?
C68 C69 N65 C63 -179.9(12) . . . . ?
C68 C69 N65 C66 -17.7(16) . . . . ?
C69 C70 N72 C75 177.9(9) . . . . ?
C70 C69 N65 C63 52.5(14) . . . . ?
C70 C69 N65 C66 -145.3(10) . . . . ?
C73 C75 C76 N78 -155.6(9) . . . . ?
C73 C75 C76 O77 38.0(15) . . . . ?
C73 C75 N72 C70 74.3(12) . . . . ?
C74 C75 C76 N78 86.7(11) . . . . ?
C74 C75 C76 O77 -79.7(12) . . . . ?
C74 C75 N72 C70 -169.5(10) . . . . ?
C75 C76 N78 N79 -174.1(8) . . . . ?
C76 C75 N72 C70 -49.4(14) . . . . ?
C76 N78 N79 C80 -175.9(8) . . . . ?
C80 C81 C86 C85 -177.6(7) . . . . ?
C82 C81 C86 C85 0.0 . . . . ?
C81 C80 N79 N78 -179.4(7) . . . . ?
C81 C82 C83 C84 0.0 . . . . ?
C81 C86 C85 C84 0.0 . . . . ?
C86 C85 C84 C83 0.0 . . . . ?
C86 C85 C84 C87 -177.3(12) . . . . ?
C85 C84 C83 C82 0.0 . . . . ?
C85 C84 C87 N89 37.3(19) . . . . ?
C85 C84 C87 O88 -137.5(13) . . . . ?
C84 C87 N89 C90 17(3) . . . . ?
C84 C87 N89 C93 179.7(15) . . . . ?
C83 C82 C81 C80 177.6(7) . . . . ?
C83 C82 C81 C86 0.0 . . . . ?
C83 C84 C87 N89 -140.1(12) . . . . ?
C83 C84 C87 O88 45.0(19) . . . . ?
C87 C84 C83 C82 177.6(10) . . . . ?
C90 C91 C92 C93 -38(2) . . . . ?
C91 C90 N89 C87 151.2(17) . . . . ?
C91 C90 N89 C93 -12(2) . . . . ?
C91 C92 C93 C94 146.6(17) . . . . ?
C91 C92 C93 N89 31(2) . . . . ?
C92 C93 C94 N96 95(2) . . . . ?
C92 C93 C94 O95 -53(2) . . . . ?
C92 C93 N89 C87 -177.8(15) . . . . ?
C92 C93 N89 C90 -12(2) . . . . ?
C93 C94 N96 C3 -167.5(16) . . . . ?
C94 C93 N89 C87 58(2) . . . . ?
C94 C93 N89 C90 -135.9(17) . . . . ?
C101 C103 C104 N106 104.4(11) . . . . ?
C101 C103 C104 O105 -84.5(13) . . . . ?
C101 C103 N196 C194 179.6(9) . . . . ?
C102 C103 C104 N106 -132.3(10) . . . . ?
C102 C103 C104 O105 38.8(16) . . . . ?
C102 C103 N196 C194 60.2(12) . . . . ?
C103 C104 N106 N107 168.6(9) . . . . ?
C104 C103 N196 C194 -70.2(12) . . . . ?
C104 N106 N107 C108 -177.4(10) . . . . ?
C108 C109 C110 C111 -176.3(9) . . . . ?
C112 C113 C114 C109 0.0 . . . . ?
C112 C115 N117 C118 5.4(16) . . . . ?
C112 C115 N117 C121 -176.8(9) . . . . ?
C113 C112 C111 C110 0.0 . . . . ?
C113 C112 C115 N117 82.1(12) . . . . ?
C113 C112 C115 O116 -95.0(10) . . . . ?
C113 C114 C109 C108 176.4(9) . . . . ?
C113 C114 C109 C110 0.0 . . . . ?
C114 C109 C110 C111 0.0 . . . . ?
C109 C108 N107 N106 -177.3(10) . . . . ?
C109 C110 C111 C112 0.0 . . . . ?
C111 C112 C113 C114 0.0 . . . . ?
C111 C112 C115 N117 -97.0(11) . . . . ?
C111 C112 C115 O116 85.9(11) . . . . ?
C115 C112 C113 C114 -179.1(9) . . . . ?
C115 C112 C111 C110 179.1(9) . . . . ?
C118 C119 C120 C121 35.6(16) . . . . ?
C119 C118 N117 C115 -169.8(12) . . . . ?
C119 C118 N117 C121 12.2(13) . . . . ?
C119 C120 C121 C122 85.4(14) . . . . ?
C119 C120 C121 N117 -27.2(14) . . . . ?
C120 C121 C122 N124 75.8(12) . . . . ?
C120 C121 C122 O123 -97.1(14) . . . . ?
C120 C121 N117 C115 -169.7(10) . . . . ?
C120 C121 N117 C118 8.3(11) . . . . ?
C121 C122 N124 C127 179.4(9) . . . . ?
C122 C121 N117 C115 72.0(13) . . . . ?
C122 C121 N117 C118 -110.0(10) . . . . ?
C125 C127 C128 N130 80.2(12) . . . . ?
C125 C127 C128 O129 -94.2(12) . . . . ?
C125 C127 N124 C122 -165.4(9) . . . . ?
C126 C127 C128 N130 -161.1(11) . . . . ?
C126 C127 C128 O129 24.5(15) . . . . ?
C126 C127 N124 C122 65.4(14) . . . . ?
C127 C128 N130 N131 -179.8(10) . . . . ?
C128 C127 N124 C122 -54.8(12) . . . . ?
C128 N130 N131 C132 -166.8(10) . . . . ?
C132 C133 C134 C135 178.9(11) . . . . ?
C132 C133 C138 C137 -178.9(11) . . . . ?
C133 C132 N131 N130 -179.9(10) . . . . ?
C133 C134 C135 C136 0.0 . . . . ?
C134 C133 C138 C137 0.0 . . . . ?
C134 C135 C136 C137 0.0 . . . . ?
C134 C135 C136 C139 169.6(13) . . . . ?
C135 C136 C137 C138 0.0 . . . . ?
C135 C136 C139 N141 55.4(18) . . . . ?
C135 C136 C139 O140 -129.3(16) . . . . ?
C136 C137 C138 C133 0.0 . . . . ?
C136 C139 N141 C142 175.7(11) . . . . ?
C136 C139 N141 C145 1(2) . . . . ?
C137 C136 C139 N141 -135.1(11) . . . . ?
C137 C136 C139 O140 40(2) . . . . ?
C138 C133 C134 C135 0.0 . . . . ?
C139 C136 C137 C138 -169.3(14) . . . . ?
C142 C143 C144 C145 30.0(18) . . . . ?
C143 C142 N141 C139 -169.5(14) . . . . ?
C143 C142 N141 C145 6.2(15) . . . . ?
C143 C144 C145 C146 95.6(13) . . . . ?
C143 C144 C145 N141 -22.6(13) . . . . ?
C144 C145 C146 N148 82.8(11) . . . . ?
C144 C145 C146 O147 -109.5(12) . . . . ?
C144 C145 N141 C139 -174.0(14) . . . . ?
C144 C145 N141 C142 11.2(12) . . . . ?
C145 C146 N148 C151 -172.4(9) . . . . ?
C146 C145 N141 C139 75.8(17) . . . . ?
C146 C145 N141 C142 -99.0(11) . . . . ?
C149 C151 C152 N154 76.4(14) . . . . ?
C149 C151 C152 O153 -90.2(17) . . . . ?
C149 C151 N148 C146 -179.8(11) . . . . ?
C150 C151 C152 N154 -157.8(11) . . . . ?
C150 C151 C152 O153 36(2) . . . . ?
C150 C151 N148 C146 59.5(14) . . . . ?
C151 C152 N154 N155 -165.5(11) . . . . ?
C152 C151 N148 C146 -51.3(15) . . . . ?
C152 N154 N155 C156 175.1(11) . . . . ?
C156 C157 C158 C159 -176.5(9) . . . . ?
C161 C162 C157 C156 176.7(8) . . . . ?
C161 C162 C157 C158 0.0 . . . . ?
C161 C160 C163 N165 18.7(14) . . . . ?
C161 C160 C163 O164 -161.2(8) . . . . ?
C162 C161 C160 C159 0.0 . . . . ?
C162 C161 C160 C163 -179.6(9) . . . . ?
C162 C157 C158 C159 0.0 . . . . ?
C157 C156 N155 N154 -178.2(9) . . . . ?
C157 C158 C159 C160 0.0 . . . . ?
C158 C159 C160 C161 0.0 . . . . ?
C158 C159 C160 C163 179.6(8) . . . . ?
C159 C160 C163 N165 -160.9(9) . . . . ?
C159 C160 C163 O164 19.2(13) . . . . ?
C160 C161 C162 C157 0.0 . . . . ?
C160 C163 N165 C166 7(2) . . . . ?
C160 C163 N165 C169 -176.8(10) . . . . ?
C166 C167 C168 C169 -39.8(12) . . . . ?
C167 C166 N165 C163 142.5(13) . . . . ?
C167 C166 N165 C169 -33.6(16) . . . . ?
C167 C168 C169 C170 157.3(11) . . . . ?
C167 C168 C169 N165 23.1(13) . . . . ?
C168 C169 C170 N172 90.4(15) . . . . ?
C168 C169 C170 O171 -77.0(15) . . . . ?
C168 C169 N165 C163 -172.3(11) . . . . ?
C168 C169 N165 C166 4.4(16) . . . . ?
C169 C170 N172 C175 -172.2(10) . . . . ?
C170 C169 N165 C163 51.5(14) . . . . ?
C170 C169 N165 C166 -131.8(12) . . . . ?
C173 C175 C176 N178 -150.4(8) . . . . ?
C173 C175 C176 O177 30.3(14) . . . . ?
C173 C175 N172 C170 67.4(13) . . . . ?
C174 C175 C176 N178 88.7(10) . . . . ?
C174 C175 C176 O177 -90.5(12) . . . . ?
C174 C175 N172 C170 -170.5(10) . . . . ?
C175 C176 N178 N179 176.0(8) . . . . ?
C176 C175 N172 C170 -57.3(12) . . . . ?
C176 N178 N179 C180 -177.3(8) . . . . ?
C180 C181 C182 C183 -179.1(6) . . . . ?
C186 C181 C182 C183 0.0 . . . . ?
C181 C180 N179 N178 -177.0(8) . . . . ?
C181 C186 C185 C184 0.0 . . . . ?
C181 C182 C183 C184 0.0 . . . . ?
C182 C183 C184 C185 0.0 . . . . ?
C182 C183 C184 C187 173.3(6) . . . . ?
C183 C184 C185 C186 0.0 . . . . ?
C183 C184 C187 N189 -136.3(8) . . . . ?
C183 C184 C187 O188 42.3(11) . . . . ?
C184 C187 N189 C190 7.4(14) . . . . ?
C184 C187 N189 C193 172.5(8) . . . . ?
C185 C186 C181 C180 179.0(7) . . . . ?
C185 C186 C181 C182 0.0 . . . . ?
C185 C184 C187 N189 36.8(11) . . . . ?
C185 C184 C187 O188 -144.6(8) . . . . ?
C187 C184 C185 C186 -172.9(7) . . . . ?
C190 C191 C192 C193 -39.9(11) . . . . ?
C191 C190 N189 C187 155.2(9) . . . . ?
C191 C190 N189 C193 -10.7(11) . . . . ?
C191 C192 C193 C194 155.1(9) . . . . ?
C191 C192 C193 N189 32.6(10) . . . . ?
C192 C193 C194 N196 104.2(11) . . . . ?
C192 C193 C194 O195 -79.6(13) . . . . ?
C192 C193 N189 C187 -178.5(8) . . . . ?
C192 C193 N189 C190 -12.0(11) . . . . ?
C193 C194 N196 C103 -178.5(9) . . . . ?
C194 C193 N189 C187 58.2(13) . . . . ?
C194 C193 N189 C190 -135.3(10) . . . . ?
N7 C8 C9 C14 171.9(13) . . . . ?
N7 C8 C9 C10 -11(2) . . . . ?
N17 C18 C19 C20 25.7(19) . . . . ?
N17 C21 C22 N24 -144.4(9) . . . . ?
N17 C21 C22 O23 43.1(17) . . . . ?
N24 C27 C28 N30 -30.8(16) . . . . ?
N24 C27 C28 O29 141.2(13) . . . . ?
N31 C32 C33 C38 -7.7(11) . . . . ?
N31 C32 C33 C34 166.2(6) . . . . ?
N41 C42 C43 C44 25.8(14) . . . . ?
N41 C45 C46 N48 -168.6(8) . . . . ?
N41 C45 C46 O47 17.8(14) . . . . ?
N48 C51 C52 N54 -53.6(13) . . . . ?
N48 C51 C52 O53 142.9(12) . . . . ?
N55 C56 C57 C58 3.0(11) . . . . ?
N55 C56 C57 C62 -170.5(7) . . . . ?
N65 C66 C67 C68 30.0(16) . . . . ?
N65 C69 C70 N72 -135.7(10) . . . . ?
N65 C69 C70 O71 49.0(13) . . . . ?
N72 C75 C76 N78 -36.6(12) . . . . ?
N72 C75 C76 O77 157.0(10) . . . . ?
N79 C80 C81 C82 -171.2(7) . . . . ?
N79 C80 C81 C86 6.4(11) . . . . ?
N89 C90 C91 C92 32(2) . . . . ?
N89 C93 C94 N96 -153.1(14) . . . . ?
N89 C93 C94 O95 59(2) . . . . ?
N96 C3 C4 N6 -19(2) . . . . ?
N96 C3 C4 O5 149.7(19) . . . . ?
N107 C108 C109 C114 -168.2(10) . . . . ?
N107 C108 C109 C110 8.1(16) . . . . ?
N117 C118 C119 C120 -28.5(15) . . . . ?
N117 C121 C122 N124 -173.3(9) . . . . ?
N117 C121 C122 O123 13.8(17) . . . . ?
N124 C127 C128 N130 -31.6(14) . . . . ?
N124 C127 C128 O129 154.1(10) . . . . ?
N131 C132 C133 C134 174.0(10) . . . . ?
N131 C132 C133 C138 -7.1(16) . . . . ?
N141 C142 C143 C144 -24.0(18) . . . . ?
N141 C145 C146 N148 -165.2(10) . . . . ?
N141 C145 C146 O147 2.5(16) . . . . ?
N148 C151 C152 N154 -48.3(16) . . . . ?
N148 C151 C152 O153 145.2(14) . . . . ?
N155 C156 C157 C162 -177.4(9) . . . . ?
N155 C156 C157 C158 -0.8(14) . . . . ?
N165 C166 C167 C168 42.6(12) . . . . ?
N165 C169 C170 N172 -139.5(11) . . . . ?
N165 C169 C170 O171 53.1(14) . . . . ?
N172 C175 C176 N178 -25.7(11) . . . . ?
N172 C175 C176 O177 155.0(10) . . . . ?
N179 C180 C181 C186 8.8(11) . . . . ?
N179 C180 C181 C182 -172.2(7) . . . . ?
N189 C190 C191 C192 30.7(11) . . . . ?
N189 C193 C194 N196 -139.6(9) . . . . ?
N189 C193 C194 O195 36.7(15) . . . . ?
N196 C103 C104 N106 -5.2(14) . . . . ?
N196 C103 C104 O105 165.8(11) . . . . ?
O5 C4 N6 N7 8(3) . . . . ?
O16 C15 N17 C18 164.5(15) . . . . ?
O16 C15 N17 C21 -1(2) . . . . ?
O23 C22 N24 C27 -5.6(15) . . . . ?
O29 C28 N30 N31 13.6(18) . . . . ?
O40 C39 N41 C42 6.8(16) . . . . ?
O40 C39 N41 C45 -163.2(10) . . . . ?
O47 C46 N48 C51 9.5(18) . . . . ?
O53 C52 N54 N55 -11.6(17) . . . . ?
O64 C63 N65 C66 -157.9(11) . . . . ?
O64 C63 N65 C69 2.1(16) . . . . ?
O71 C70 N72 C75 -6.9(17) . . . . ?
O77 C76 N78 N79 -6.5(13) . . . . ?
O88 C87 N89 C90 -167.4(17) . . . . ?
O88 C87 N89 C93 -5(2) . . . . ?
O95 C94 N96 C3 -16(3) . . . . ?
O105 C104 N106 N107 -2.8(16) . . . . ?
O116 C115 N117 C118 -177.6(9) . . . . ?
O116 C115 N117 C121 0.2(16) . . . . ?
O123 C122 N124 C127 -7.0(15) . . . . ?
O129 C128 N130 N131 -5.9(17) . . . . ?
O140 C139 N141 C142 0(2) . . . . ?
O140 C139 N141 C145 -174.1(14) . . . . ?
O147 C146 N148 C151 20.4(18) . . . . ?
O153 C152 N154 N155 2.4(19) . . . . ?
O164 C163 N165 C166 -172.9(13) . . . . ?
O164 C163 N165 C169 3.1(16) . . . . ?
O171 C170 N172 C175 -5.3(17) . . . . ?
O177 C176 N178 N179 -4.7(13) . . . . ?
O188 C187 N189 C190 -171.2(9) . . . . ?
O188 C187 N189 C193 -6.1(14) . . . . ?
O195 C194 N196 C103 5.4(16) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.376 -0.659 -0.520 6520.0 3382.1 ?
2 0.094 0.302 0.707 12.9 12.2 ?
3 0.406 0.698 0.207 12.9 12.2 ?
4 0.594 0.198 0.293 12.9 12.2 ?
5 0.906 0.802 0.793 12.9 12.2 ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
# start Validation Reply Form
_vrf_THETM01_x1007002            
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: Typical of these compounds, the crystal did not diffract 
beyond a 2-theta of 100 deg.
;
