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

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

data_xray_pc
_database_code_depnum_ccdc_archive 'CCDC 1842477'
_audit_update_record             
;
2018-05-10 deposited with the CCDC.	2019-09-16 downloaded from the CCDC.
;
_audit_creation_date             2018-03-20
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C30 H25 N O2'
_chemical_formula_sum            'C30 H25 N O2'
_chemical_formula_weight         431.51
_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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, -z'

_cell_length_a                   10.8799(7)
_cell_length_b                   13.3532(8)
_cell_length_c                   17.0824(10)
_cell_angle_alpha                101.465(5)
_cell_angle_beta                 97.263(5)
_cell_angle_gamma                109.371(6)
_cell_volume                     2244.3(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3323
_cell_measurement_temperature    173.00(10)
_cell_measurement_theta_max      28.0280
_cell_measurement_theta_min      3.7760
_exptl_absorpt_coefficient_mu    0.079
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.73589
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear dark yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.277
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             912
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0366
_diffrn_reflns_av_unetI/netI     0.0685
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            15843
_diffrn_reflns_theta_full        26.02
_diffrn_reflns_theta_max         26.02
_diffrn_reflns_theta_min         3.25
_diffrn_ambient_temperature      173.00(10)
_diffrn_detector_area_resol_mean 16.0733
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   -5.00   21.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.4273  -99.0000 -120.0000 26

#__ type_ start__ end____ width___ exp.time_
  2 omega  -36.00   -6.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.4273  -38.0000   30.0000 30

#__ type_ start__ end____ width___ exp.time_
  3 omega    3.00   92.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -       22.7867   57.0000  -60.0000 89

#__ type_ start__ end____ width___ exp.time_
  4 omega  -10.00   94.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -       22.7867   77.0000 -180.0000 104

#__ type_ start__ end____ width___ exp.time_
  5 omega  -16.00   68.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -       22.7867  -99.0000   30.0000 84

#__ type_ start__ end____ width___ exp.time_
  6 omega   47.00   99.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -       22.7867   19.0000   90.0000 52

#__ type_ start__ end____ width___ exp.time_
  7 omega  -47.00  -14.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -       22.7867  -57.0000  150.0000 33
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0633884000
_diffrn_orient_matrix_UB_12      0.0360001000
_diffrn_orient_matrix_UB_13      -0.0023550000
_diffrn_orient_matrix_UB_21      -0.0135979000
_diffrn_orient_matrix_UB_22      0.0454913000
_diffrn_orient_matrix_UB_23      0.0206732000
_diffrn_orient_matrix_UB_31      0.0280841000
_diffrn_orient_matrix_UB_32      -0.0054333000
_diffrn_orient_matrix_UB_33      0.0379915000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                5475
_reflns_number_total             8844
_reflns_odcompleteness_completeness 99.79
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.213
_refine_diff_density_min         -0.223
_refine_diff_density_rms         0.050
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     625
_refine_ls_number_reflns         8844
_refine_ls_number_restraints     24
_refine_ls_R_factor_all          0.1014
_refine_ls_R_factor_gt           0.0603
_refine_ls_restrained_S_all      1.044
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0487P)²+0.5834P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1315
_refine_ls_wR_factor_ref         0.1608
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C59') \\sim Ueq, Uanis(C60) \\sim Ueq, Uanis(C60') \\sim Ueq, Uanis(C59)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3. Others
 Fixed Sof: H57A(0.6) H57B(0.6) H57C(0.4) H57D(0.4) C58(0.6) H58A(0.6)
 H58B(0.6) C59(0.6) H59A(0.6) H59B(0.6) C60(0.6) H60A(0.6) H60B(0.6) H60C(0.6)
 C58'(0.4) H58C(0.4) H58D(0.4) C59'(0.4) H59C(0.4) H59D(0.4) C60'(0.4)
 H60D(0.4) H60E(0.4) H60F(0.4)
4.a Secondary CH2 refined with riding coordinates:
 C27(H27A,H27B), C28(H28A,H28B), C29(H29A,H29B), C57(H57A,H57B), C57(H57C,
 H57D), C58(H58A,H58B), C59(H59A,H59B), C58'(H58C,H58D), C59'(H59C,H59D)
4.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C8(H8), C10(H10), C11(H11), C14(H14), C15(H15),
 C17(H17), C18(H18), C19(H19), C21(H21), C22(H22), C24(H24), C25(H25), C26(H26),
  C32(H32), C33(H33), C35(H35), C38(H38), C40(H40), C41(H41), C44(H44),
 C45(H45), C47(H47), C48(H48), C49(H49), C51(H51), C52(H52), C54(H54), C55(H55),
  C56(H56)
4.c Idealised Me refined as rotating group:
 C30(H30A,H30B,H30C), C60(H60A,H60B,H60C), C60'(H60D,H60E,H60F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
O1 O 0.5651(2) 0.33076(17) 0.61663(11) 0.0547(5) Uani 1 d . . . .
O2 O 0.4476(2) 0.11920(16) -0.21913(12) 0.0612(6) Uani 1 d . . . .
O3 O 0.54055(19) -0.16297(16) 0.61069(11) 0.0484(5) Uani 1 d . . . .
O4 O 0.4102(3) -0.38750(16) -0.22236(12) 0.0722(7) Uani 1 d . . . .
N1 N 0.9132(2) 0.87157(16) 0.24116(12) 0.0329(5) Uani 1 d . . . .
N2 N 0.96713(19) 0.35056(16) 0.23450(11) 0.0313(5) Uani 1 d B . . .
C1 C 0.8872(2) 0.82290(19) 0.30480(14) 0.0301(5) Uani 1 d . . . .
C2 C 0.9231(2) 0.8691(2) 0.38870(14) 0.0336(6) Uani 1 d . . . .
H2 H 0.9752 0.9431 0.4102 0.040 Uiso 1 calc . . R .
C3 C 0.8791(2) 0.8015(2) 0.43913(14) 0.0329(6) Uani 1 d . . . .
H3 H 0.9010 0.8316 0.4953 0.039 Uiso 1 calc . . R .
C4 C 0.8023(2) 0.68901(19) 0.40843(13) 0.0289(5) Uani 1 d . . . .
C5 C 0.7727(2) 0.64352(19) 0.32475(13) 0.0275(5) Uani 1 d . . . .
H5 H 0.7246 0.5687 0.3036 0.033 Uiso 1 calc . . R .
C6 C 0.8146(2) 0.70931(18) 0.27229(13) 0.0266(5) Uani 1 d . . . .
C7 C 0.7986(2) 0.68832(19) 0.18455(14) 0.0274(5) Uani 1 d . . . .
C8 C 0.7382(2) 0.59449(19) 0.12095(13) 0.0279(5) Uani 1 d . . . .
H8 H 0.6970 0.5271 0.1318 0.033 Uiso 1 calc . . R .
C9 C 0.7391(2) 0.6011(2) 0.04055(14) 0.0288(5) Uani 1 d . . . .
C10 C 0.8028(2) 0.7036(2) 0.02611(15) 0.0350(6) Uani 1 d . . . .
H10 H 0.8044 0.7078 -0.0275 0.042 Uiso 1 calc . . R .
C11 C 0.8636(3) 0.7990(2) 0.08847(15) 0.0362(6) Uani 1 d . . . .
H11 H 0.9050 0.8662 0.0775 0.043 Uiso 1 calc . . R .
C12 C 0.8604(2) 0.79065(19) 0.16811(14) 0.0311(6) Uani 1 d . . . .
C13 C 0.7493(2) 0.62039(19) 0.46390(13) 0.0281(5) Uani 1 d . . . .
C14 C 0.7078(2) 0.6641(2) 0.53250(14) 0.0336(6) Uani 1 d . . . .
H14 H 0.7181 0.7378 0.5450 0.040 Uiso 1 calc . . R .
C15 C 0.6519(2) 0.5992(2) 0.58182(14) 0.0357(6) Uani 1 d . . . .
H15 H 0.6243 0.6296 0.6270 0.043 Uiso 1 calc . . R .
C16 C 0.6363(2) 0.4895(2) 0.56497(14) 0.0318(6) Uani 1 d . . . .
C17 C 0.6771(2) 0.4446(2) 0.49661(14) 0.0342(6) Uani 1 d . . . .
H17 H 0.6669 0.3708 0.4845 0.041 Uiso 1 calc . . R .
C18 C 0.7328(2) 0.5093(2) 0.44696(14) 0.0320(6) Uani 1 d . . . .
H18 H 0.7597 0.4785 0.4016 0.038 Uiso 1 calc . . R .
C19 C 0.5744(3) 0.4235(2) 0.61891(15) 0.0407(6) Uani 1 d . . . .
H19 H 0.5390 0.4568 0.6586 0.049 Uiso 1 calc . . R .
C20 C 0.6717(2) 0.5012(2) -0.02792(13) 0.0291(5) Uani 1 d . . . .
C21 C 0.6160(2) 0.5073(2) -0.10428(14) 0.0333(6) Uani 1 d . . . .
H21 H 0.6238 0.5754 -0.1133 0.040 Uiso 1 calc . . R .
C22 C 0.5494(2) 0.4130(2) -0.16651(14) 0.0351(6) Uani 1 d . . . .
H22 H 0.5125 0.4186 -0.2169 0.042 Uiso 1 calc . . R .
C23 C 0.5362(2) 0.3106(2) -0.15562(14) 0.0307(6) Uani 1 d . . . .
C24 C 0.5919(2) 0.3037(2) -0.07984(14) 0.0346(6) Uani 1 d . . . .
H24 H 0.5837 0.2354 -0.0712 0.042 Uiso 1 calc . . R .
C25 C 0.6589(3) 0.3972(2) -0.01764(14) 0.0342(6) Uani 1 d . . . .
H25 H 0.6966 0.3911 0.0323 0.041 Uiso 1 calc . . R .
C26 C 0.4650(3) 0.2123(2) -0.22248(15) 0.0391(6) Uani 1 d . . . .
H26 H 0.4302 0.2222 -0.2717 0.047 Uiso 1 calc . . R .
C27 C 0.9724(2) 0.9888(2) 0.24798(16) 0.0357(6) Uani 1 d . . . .
H27A H 0.9527 1.0286 0.2957 0.043 Uiso 1 calc . . R .
H27B H 0.9318 1.0047 0.2004 0.043 Uiso 1 calc . . R .
C28 C 1.1212(2) 1.0292(2) 0.25483(16) 0.0389(6) Uani 1 d . . . .
H28A H 1.1419 0.9851 0.2098 0.047 Uiso 1 calc . . R .
H28B H 1.1630 1.0203 0.3053 0.047 Uiso 1 calc . . R .
C29 C 1.1779(3) 1.1495(2) 0.25364(17) 0.0434(7) Uani 1 d . . . .
H29A H 1.1408 1.1909 0.2906 0.052 Uiso 1 calc . . R .
H29B H 1.2735 1.1778 0.2737 0.052 Uiso 1 calc . . R .
C30 C 1.1495(3) 1.1679(3) 0.17016(18) 0.0541(8) Uani 1 d . . . .
H30A H 1.1900 1.1305 0.1338 0.081 Uiso 1 calc . . GR .
H30B H 1.1854 1.2452 0.1737 0.081 Uiso 1 calc . . GR .
H30C H 1.0549 1.1399 0.1497 0.081 Uiso 1 calc . . GR .
C31 C 0.9255(2) 0.30831(19) 0.29866(14) 0.0293(5) Uani 1 d . . . .
C32 C 0.9675(2) 0.3542(2) 0.38253(14) 0.0338(6) Uani 1 d . . . .
H32 H 1.0321 0.4243 0.4035 0.041 Uiso 1 calc . . R .
C33 C 0.9106(2) 0.2928(2) 0.43360(15) 0.0347(6) Uani 1 d . . . .
H33 H 0.9374 0.3229 0.4897 0.042 Uiso 1 calc . . R .
C34 C 0.8133(2) 0.18623(19) 0.40387(13) 0.0284(5) Uani 1 d . . . .
C35 C 0.7721(2) 0.14212(19) 0.31996(13) 0.0276(5) Uani 1 d . . . .
H35 H 0.7076 0.0720 0.2991 0.033 Uiso 1 calc . . R .
C36 C 0.8270(2) 0.20251(19) 0.26696(13) 0.0265(5) Uani 1 d . . . .
C37 C 0.8090(2) 0.17928(19) 0.17921(14) 0.0268(5) Uani 1 d . . . .
C38 C 0.7318(2) 0.08776(19) 0.11644(13) 0.0270(5) Uani 1 d . . . .
H38 H 0.6747 0.0259 0.1281 0.032 Uiso 1 calc . . R .
C39 C 0.7398(2) 0.08850(19) 0.03558(13) 0.0282(5) Uani 1 d . . . .
C40 C 0.8269(2) 0.1840(2) 0.02028(14) 0.0327(6) Uani 1 d . . . .
H40 H 0.8322 0.1848 -0.0335 0.039 Uiso 1 calc . . R .
C41 C 0.9048(2) 0.2765(2) 0.08167(14) 0.0335(6) Uani 1 d . . . .
H41 H 0.9610 0.3387 0.0699 0.040 Uiso 1 calc . . R .
C42 C 0.8960(2) 0.27288(19) 0.16168(14) 0.0299(5) Uani 1 d . . . .
C43 C 0.7545(2) 0.12138(19) 0.46029(13) 0.0286(5) Uani 1 d . . . .
C44 C 0.7352(3) 0.1715(2) 0.53507(14) 0.0350(6) Uani 1 d . . . .
H44 H 0.7630 0.2476 0.5514 0.042 Uiso 1 calc . . R .
C45 C 0.6754(3) 0.1096(2) 0.58492(14) 0.0374(6) Uani 1 d . . . .
H45 H 0.6620 0.1446 0.6341 0.045 Uiso 1 calc . . R .
C46 C 0.6351(2) -0.0035(2) 0.56331(14) 0.0311(6) Uani 1 d . . . .
C47 C 0.6548(2) -0.0551(2) 0.48922(14) 0.0333(6) Uani 1 d . . . .
H47 H 0.6288 -0.1311 0.4738 0.040 Uiso 1 calc . . R .
C48 C 0.7130(2) 0.0070(2) 0.43896(14) 0.0320(6) Uani 1 d . . . .
H48 H 0.7250 -0.0282 0.3894 0.038 Uiso 1 calc . . R .
C49 C 0.5700(3) -0.0662(2) 0.61757(15) 0.0392(6) Uani 1 d . . . .
H49 H 0.5492 -0.0270 0.6620 0.047 Uiso 1 calc . . R .
C50 C 0.6600(2) -0.00928(19) -0.03188(13) 0.0273(5) Uani 1 d . . . .
C51 C 0.6211(2) -0.1144(2) -0.01893(14) 0.0317(6) Uani 1 d . . . .
H51 H 0.6444 -0.1222 0.0332 0.038 Uiso 1 calc . . R .
C52 C 0.5491(2) -0.2067(2) -0.08132(14) 0.0337(6) Uani 1 d . . . .
H52 H 0.5245 -0.2757 -0.0710 0.040 Uiso 1 calc . . R .
C53 C 0.5130(2) -0.1969(2) -0.15972(14) 0.0304(6) Uani 1 d . . . .
C54 C 0.5485(2) -0.0935(2) -0.17318(14) 0.0307(6) Uani 1 d . . . .
H54 H 0.5232 -0.0860 -0.2251 0.037 Uiso 1 calc . . R .
C55 C 0.6212(2) -0.0007(2) -0.11044(13) 0.0297(5) Uani 1 d . . . .
H55 H 0.6445 0.0682 -0.1209 0.036 Uiso 1 calc . . R .
C56 C 0.4397(3) -0.2941(2) -0.22773(16) 0.0432(7) Uani 1 d . . . .
H56 H 0.4143 -0.2829 -0.2784 0.052 Uiso 1 calc . . R .
C57 C 1.0717(2) 0.4549(2) 0.24116(16) 0.0359(6) Uani 1 d . . . .
H57A H 1.1071 0.4522 0.1918 0.043 Uiso 0.60 calc A 1 R .
H57B H 1.1436 0.4700 0.2869 0.043 Uiso 0.60 calc A 1 R .
H57C H 1.1246 0.4787 0.2962 0.043 Uiso 0.40 calc A 2 R .
H57D H 1.1288 0.4403 0.2048 0.043 Uiso 0.40 calc A 2 R .
C58 C 1.0120(7) 0.5487(6) 0.2544(4) 0.0356(14) Uani 0.60 d B 1 . .
H58A H 0.9316 0.5273 0.2131 0.043 Uiso 0.60 calc B 1 R .
H58B H 0.9881 0.5576 0.3074 0.043 Uiso 0.60 calc B 1 R .
C59 C 1.1102(5) 0.6570(4) 0.2494(3) 0.0437(12) Uani 0.60 d B 1 . U
H59A H 1.1973 0.6693 0.2804 0.052 Uiso 0.60 calc B 1 R .
H59B H 1.0828 0.7160 0.2739 0.052 Uiso 0.60 calc B 1 R .
C60 C 1.1204(6) 0.6599(5) 0.1610(4) 0.0563(14) Uani 0.60 d B 1 . U
H60A H 1.0343 0.6475 0.1300 0.085 Uiso 0.60 calc B 1 GR .
H60B H 1.1512 0.6037 0.1372 0.085 Uiso 0.60 calc B 1 GR .
H60C H 1.1820 0.7305 0.1605 0.085 Uiso 0.60 calc B 1 GR .
C58' C 1.0432(11) 0.5461(10) 0.2255(6) 0.043(2) Uani 0.40 d B 2 . .
H58C H 1.0043 0.5737 0.2690 0.052 Uiso 0.40 calc B 2 R .
H58D H 0.9776 0.5218 0.1749 0.052 Uiso 0.40 calc B 2 R .
C59' C 1.1645(8) 0.6387(6) 0.2192(5) 0.0437(18) Uani 0.40 d B 2 . U
H59C H 1.2285 0.6637 0.2705 0.052 Uiso 0.40 calc B 2 R .
H59D H 1.2049 0.6095 0.1772 0.052 Uiso 0.40 calc B 2 R .
C60' C 1.1409(8) 0.7342(7) 0.2003(5) 0.054(2) Uani 0.40 d B 2 . U
H60D H 1.0863 0.7128 0.1465 0.080 Uiso 0.40 calc B 2 GR .
H60E H 1.2245 0.7905 0.2024 0.080 Uiso 0.40 calc B 2 GR .
H60F H 1.0964 0.7619 0.2395 0.080 Uiso 0.40 calc B 2 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 C19 1.201(3) . ?
O2 C26 1.208(3) . ?
O3 C49 1.201(3) . ?
O4 C56 1.207(3) . ?
N1 C1 1.386(3) . ?
N1 C12 1.388(3) . ?
N1 C27 1.456(3) . ?
N2 C31 1.388(3) . ?
N2 C42 1.390(3) . ?
N2 C57 1.450(3) . ?
C1 C2 1.391(3) . ?
C1 C6 1.411(3) . ?
C2 H2 0.9300 . ?
C2 C3 1.383(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.405(3) . ?
C4 C5 1.387(3) . ?
C4 C13 1.484(3) . ?
C5 H5 0.9300 . ?
C5 C6 1.390(3) . ?
C6 C7 1.446(3) . ?
C7 C8 1.384(3) . ?
C7 C12 1.410(3) . ?
C8 H8 0.9300 . ?
C8 C9 1.395(3) . ?
C9 C10 1.401(3) . ?
C9 C20 1.483(3) . ?
C10 H10 0.9300 . ?
C10 C11 1.385(3) . ?
C11 H11 0.9300 . ?
C11 C12 1.391(3) . ?
C13 C14 1.398(3) . ?
C13 C18 1.399(3) . ?
C14 H14 0.9300 . ?
C14 C15 1.379(3) . ?
C15 H15 0.9300 . ?
C15 C16 1.383(3) . ?
C16 C17 1.397(3) . ?
C16 C19 1.472(4) . ?
C17 H17 0.9300 . ?
C17 C18 1.380(3) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C20 C21 1.397(3) . ?
C20 C25 1.398(3) . ?
C21 H21 0.9300 . ?
C21 C22 1.382(3) . ?
C22 H22 0.9300 . ?
C22 C23 1.379(3) . ?
C23 C24 1.392(3) . ?
C23 C26 1.460(3) . ?
C24 H24 0.9300 . ?
C24 C25 1.376(3) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C27 C28 1.508(3) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C28 C29 1.523(3) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 C30 1.506(4) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 C32 1.392(3) . ?
C31 C36 1.408(3) . ?
C32 H32 0.9300 . ?
C32 C33 1.379(3) . ?
C33 H33 0.9300 . ?
C33 C34 1.407(3) . ?
C34 C35 1.389(3) . ?
C34 C43 1.486(3) . ?
C35 H35 0.9300 . ?
C35 C36 1.391(3) . ?
C36 C37 1.443(3) . ?
C37 C38 1.385(3) . ?
C37 C42 1.409(3) . ?
C38 H38 0.9300 . ?
C38 C39 1.397(3) . ?
C39 C40 1.409(3) . ?
C39 C50 1.478(3) . ?
C40 H40 0.9300 . ?
C40 C41 1.382(3) . ?
C41 H41 0.9300 . ?
C41 C42 1.391(3) . ?
C43 C44 1.395(3) . ?
C43 C48 1.396(3) . ?
C44 H44 0.9300 . ?
C44 C45 1.376(3) . ?
C45 H45 0.9300 . ?
C45 C46 1.381(3) . ?
C46 C47 1.394(3) . ?
C46 C49 1.464(4) . ?
C47 H47 0.9300 . ?
C47 C48 1.378(3) . ?
C48 H48 0.9300 . ?
C49 H49 0.9300 . ?
C50 C51 1.397(3) . ?
C50 C55 1.394(3) . ?
C51 H51 0.9300 . ?
C51 C52 1.376(3) . ?
C52 H52 0.9300 . ?
C52 C53 1.391(3) . ?
C53 C54 1.381(3) . ?
C53 C56 1.466(3) . ?
C54 H54 0.9300 . ?
C54 C55 1.384(3) . ?
C55 H55 0.9300 . ?
C56 H56 0.9300 . ?
C57 H57A 0.9700 . ?
C57 H57B 0.9700 . ?
C57 H57C 0.9700 . ?
C57 H57D 0.9700 . ?
C57 C58 1.582(7) . ?
C57 C58' 1.417(12) . ?
C58 H58A 0.9700 . ?
C58 H58B 0.9700 . ?
C58 C59 1.512(9) . ?
C59 H59A 0.9700 . ?
C59 H59B 0.9700 . ?
C59 C60 1.536(7) . ?
C60 H60A 0.9600 . ?
C60 H60B 0.9600 . ?
C60 H60C 0.9600 . ?
C58' H58C 0.9700 . ?
C58' H58D 0.9700 . ?
C58' C59' 1.513(13) . ?
C59' H59C 0.9700 . ?
C59' H59D 0.9700 . ?
C59' C60' 1.469(10) . ?
C60' H60D 0.9600 . ?
C60' H60E 0.9600 . ?
C60' H60F 0.9600 . ?

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
C1 N1 C12 108.5(2) . . ?
C1 N1 C27 126.3(2) . . ?
C12 N1 C27 124.9(2) . . ?
C31 N2 C42 108.3(2) . . ?
C31 N2 C57 126.5(2) . . ?
C42 N2 C57 125.1(2) . . ?
N1 C1 C2 130.0(2) . . ?
N1 C1 C6 109.0(2) . . ?
C2 C1 C6 121.0(2) . . ?
C1 C2 H2 121.0 . . ?
C3 C2 C1 118.0(2) . . ?
C3 C2 H2 121.0 . . ?
C2 C3 H3 118.9 . . ?
C2 C3 C4 122.3(2) . . ?
C4 C3 H3 118.9 . . ?
C3 C4 C13 120.9(2) . . ?
C5 C4 C3 118.8(2) . . ?
C5 C4 C13 120.3(2) . . ?
C4 C5 H5 119.8 . . ?
C4 C5 C6 120.3(2) . . ?
C6 C5 H5 119.8 . . ?
C1 C6 C7 106.8(2) . . ?
C5 C6 C1 119.5(2) . . ?
C5 C6 C7 133.7(2) . . ?
C8 C7 C6 133.6(2) . . ?
C8 C7 C12 120.1(2) . . ?
C12 C7 C6 106.4(2) . . ?
C7 C8 H8 120.0 . . ?
C7 C8 C9 119.9(2) . . ?
C9 C8 H8 120.0 . . ?
C8 C9 C10 118.7(2) . . ?
C8 C9 C20 120.1(2) . . ?
C10 C9 C20 121.1(2) . . ?
C9 C10 H10 118.7 . . ?
C11 C10 C9 122.6(2) . . ?
C11 C10 H10 118.7 . . ?
C10 C11 H11 121.2 . . ?
C10 C11 C12 117.7(2) . . ?
C12 C11 H11 121.2 . . ?
N1 C12 C7 109.3(2) . . ?
N1 C12 C11 129.7(2) . . ?
C11 C12 C7 121.0(2) . . ?
C14 C13 C4 120.5(2) . . ?
C14 C13 C18 118.1(2) . . ?
C18 C13 C4 121.3(2) . . ?
C13 C14 H14 119.6 . . ?
C15 C14 C13 120.8(2) . . ?
C15 C14 H14 119.6 . . ?
C14 C15 H15 119.6 . . ?
C14 C15 C16 120.8(2) . . ?
C16 C15 H15 119.6 . . ?
C15 C16 C17 119.1(2) . . ?
C15 C16 C19 118.7(2) . . ?
C17 C16 C19 122.3(2) . . ?
C16 C17 H17 119.9 . . ?
C18 C17 C16 120.2(2) . . ?
C18 C17 H17 119.9 . . ?
C13 C18 H18 119.5 . . ?
C17 C18 C13 120.9(2) . . ?
C17 C18 H18 119.5 . . ?
O1 C19 C16 126.3(3) . . ?
O1 C19 H19 116.9 . . ?
C16 C19 H19 116.9 . . ?
C21 C20 C9 121.3(2) . . ?
C21 C20 C25 117.6(2) . . ?
C25 C20 C9 121.0(2) . . ?
C20 C21 H21 119.7 . . ?
C22 C21 C20 120.5(2) . . ?
C22 C21 H21 119.7 . . ?
C21 C22 H22 119.3 . . ?
C23 C22 C21 121.5(2) . . ?
C23 C22 H22 119.3 . . ?
C22 C23 C24 118.5(2) . . ?
C22 C23 C26 120.2(2) . . ?
C24 C23 C26 121.3(2) . . ?
C23 C24 H24 119.8 . . ?
C25 C24 C23 120.5(2) . . ?
C25 C24 H24 119.8 . . ?
C20 C25 H25 119.3 . . ?
C24 C25 C20 121.4(2) . . ?
C24 C25 H25 119.3 . . ?
O2 C26 C23 125.4(2) . . ?
O2 C26 H26 117.3 . . ?
C23 C26 H26 117.3 . . ?
N1 C27 H27A 109.0 . . ?
N1 C27 H27B 109.0 . . ?
N1 C27 C28 113.12(19) . . ?
H27A C27 H27B 107.8 . . ?
C28 C27 H27A 109.0 . . ?
C28 C27 H27B 109.0 . . ?
C27 C28 H28A 109.3 . . ?
C27 C28 H28B 109.3 . . ?
C27 C28 C29 111.7(2) . . ?
H28A C28 H28B 107.9 . . ?
C29 C28 H28A 109.3 . . ?
C29 C28 H28B 109.3 . . ?
C28 C29 H29A 108.9 . . ?
C28 C29 H29B 108.9 . . ?
H29A C29 H29B 107.7 . . ?
C30 C29 C28 113.5(2) . . ?
C30 C29 H29A 108.9 . . ?
C30 C29 H29B 108.9 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N2 C31 C32 130.0(2) . . ?
N2 C31 C36 109.1(2) . . ?
C32 C31 C36 120.9(2) . . ?
C31 C32 H32 121.0 . . ?
C33 C32 C31 118.1(2) . . ?
C33 C32 H32 121.0 . . ?
C32 C33 H33 118.8 . . ?
C32 C33 C34 122.4(2) . . ?
C34 C33 H33 118.8 . . ?
C33 C34 C43 121.3(2) . . ?
C35 C34 C33 118.6(2) . . ?
C35 C34 C43 120.0(2) . . ?
C34 C35 H35 119.9 . . ?
C34 C35 C36 120.2(2) . . ?
C36 C35 H35 119.9 . . ?
C31 C36 C37 106.8(2) . . ?
C35 C36 C31 119.8(2) . . ?
C35 C36 C37 133.4(2) . . ?
C38 C37 C36 133.2(2) . . ?
C38 C37 C42 120.1(2) . . ?
C42 C37 C36 106.6(2) . . ?
C37 C38 H38 120.0 . . ?
C37 C38 C39 119.9(2) . . ?
C39 C38 H38 120.0 . . ?
C38 C39 C40 118.4(2) . . ?
C38 C39 C50 120.5(2) . . ?
C40 C39 C50 121.1(2) . . ?
C39 C40 H40 118.5 . . ?
C41 C40 C39 122.9(2) . . ?
C41 C40 H40 118.5 . . ?
C40 C41 H41 121.3 . . ?
C40 C41 C42 117.5(2) . . ?
C42 C41 H41 121.3 . . ?
N2 C42 C37 109.2(2) . . ?
N2 C42 C41 129.6(2) . . ?
C41 C42 C37 121.2(2) . . ?
C44 C43 C34 121.7(2) . . ?
C44 C43 C48 117.5(2) . . ?
C48 C43 C34 120.8(2) . . ?
C43 C44 H44 119.6 . . ?
C45 C44 C43 120.8(2) . . ?
C45 C44 H44 119.6 . . ?
C44 C45 H45 119.4 . . ?
C44 C45 C46 121.2(2) . . ?
C46 C45 H45 119.4 . . ?
C45 C46 C47 118.9(2) . . ?
C45 C46 C49 119.4(2) . . ?
C47 C46 C49 121.7(2) . . ?
C46 C47 H47 120.1 . . ?
C48 C47 C46 119.7(2) . . ?
C48 C47 H47 120.1 . . ?
C43 C48 H48 119.1 . . ?
C47 C48 C43 121.8(2) . . ?
C47 C48 H48 119.1 . . ?
O3 C49 C46 126.8(2) . . ?
O3 C49 H49 116.6 . . ?
C46 C49 H49 116.6 . . ?
C51 C50 C39 120.8(2) . . ?
C55 C50 C39 121.7(2) . . ?
C55 C50 C51 117.5(2) . . ?
C50 C51 H51 119.2 . . ?
C52 C51 C50 121.7(2) . . ?
C52 C51 H51 119.2 . . ?
C51 C52 H52 119.9 . . ?
C51 C52 C53 120.2(2) . . ?
C53 C52 H52 119.9 . . ?
C52 C53 C56 121.3(2) . . ?
C54 C53 C52 118.9(2) . . ?
C54 C53 C56 119.9(2) . . ?
C53 C54 H54 119.5 . . ?
C53 C54 C55 120.9(2) . . ?
C55 C54 H54 119.5 . . ?
C50 C55 H55 119.6 . . ?
C54 C55 C50 120.9(2) . . ?
C54 C55 H55 119.6 . . ?
O4 C56 C53 124.3(2) . . ?
O4 C56 H56 117.8 . . ?
C53 C56 H56 117.8 . . ?
N2 C57 H57A 109.9 . . ?
N2 C57 H57B 109.9 . . ?
N2 C57 H57C 106.8 . . ?
N2 C57 H57D 106.8 . . ?
N2 C57 C58 109.0(3) . . ?
H57A C57 H57B 108.3 . . ?
H57A C57 H57C 125.1 . . ?
H57A C57 H57D 23.5 . . ?
H57B C57 H57C 18.6 . . ?
H57B C57 H57D 88.4 . . ?
H57C C57 H57D 106.7 . . ?
C58 C57 H57A 109.9 . . ?
C58 C57 H57B 109.9 . . ?
C58 C57 H57C 94.6 . . ?
C58 C57 H57D 130.3 . . ?
C58' C57 N2 122.0(5) . . ?
C58' C57 H57A 86.4 . . ?
C58' C57 H57B 116.9 . . ?
C58' C57 H57C 106.8 . . ?
C58' C57 H57D 106.8 . . ?
C58' C57 C58 23.6(4) . . ?
C57 C58 H58A 109.3 . . ?
C57 C58 H58B 109.3 . . ?
H58A C58 H58B 107.9 . . ?
C59 C58 C57 111.7(4) . . ?
C59 C58 H58A 109.3 . . ?
C59 C58 H58B 109.3 . . ?
C58 C59 H59A 109.2 . . ?
C58 C59 H59B 109.2 . . ?
C58 C59 C60 112.2(5) . . ?
H59A C59 H59B 107.9 . . ?
C60 C59 H59A 109.2 . . ?
C60 C59 H59B 109.2 . . ?
C57 C58' H58C 108.9 . . ?
C57 C58' H58D 108.9 . . ?
C57 C58' C59' 113.4(7) . . ?
H58C C58' H58D 107.7 . . ?
C59' C58' H58C 108.9 . . ?
C59' C58' H58D 108.9 . . ?
C58' C59' H59C 108.3 . . ?
C58' C59' H59D 108.3 . . ?
H59C C59' H59D 107.4 . . ?
C60' C59' C58' 116.1(7) . . ?
C60' C59' H59C 108.3 . . ?
C60' C59' H59D 108.3 . . ?
C59' C60' H60D 109.5 . . ?
C59' C60' H60E 109.5 . . ?
C59' C60' H60F 109.5 . . ?
H60D C60' H60E 109.5 . . ?
H60D C60' H60F 109.5 . . ?
H60E C60' H60F 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
N1 C1 C2 C3 177.5(2) . . . . ?
N1 C1 C6 C5 -177.70(19) . . . . ?
N1 C1 C6 C7 1.2(2) . . . . ?
N1 C27 C28 C29 174.5(2) . . . . ?
N2 C31 C32 C33 -178.7(2) . . . . ?
N2 C31 C36 C35 178.39(18) . . . . ?
N2 C31 C36 C37 0.5(2) . . . . ?
N2 C57 C58 C59 -171.6(4) . . . . ?
N2 C57 C58' C59' -168.4(5) . . . . ?
C1 N1 C12 C7 0.4(2) . . . . ?
C1 N1 C12 C11 -178.6(2) . . . . ?
C1 N1 C27 C28 94.3(3) . . . . ?
C1 C2 C3 C4 1.1(3) . . . . ?
C1 C6 C7 C8 179.5(2) . . . . ?
C1 C6 C7 C12 -0.9(2) . . . . ?
C2 C1 C6 C5 3.2(3) . . . . ?
C2 C1 C6 C7 -177.9(2) . . . . ?
C2 C3 C4 C5 1.8(3) . . . . ?
C2 C3 C4 C13 -176.0(2) . . . . ?
C3 C4 C5 C6 -2.2(3) . . . . ?
C3 C4 C13 C14 35.3(3) . . . . ?
C3 C4 C13 C18 -148.1(2) . . . . ?
C4 C5 C6 C1 -0.2(3) . . . . ?
C4 C5 C6 C7 -178.7(2) . . . . ?
C4 C13 C14 C15 176.5(2) . . . . ?
C4 C13 C18 C17 -176.7(2) . . . . ?
C5 C4 C13 C14 -142.4(2) . . . . ?
C5 C4 C13 C18 34.2(3) . . . . ?
C5 C6 C7 C8 -1.8(4) . . . . ?
C5 C6 C7 C12 177.7(2) . . . . ?
C6 C1 C2 C3 -3.6(3) . . . . ?
C6 C7 C8 C9 179.8(2) . . . . ?
C6 C7 C12 N1 0.3(2) . . . . ?
C6 C7 C12 C11 179.5(2) . . . . ?
C7 C8 C9 C10 0.5(3) . . . . ?
C7 C8 C9 C20 -178.5(2) . . . . ?
C8 C7 C12 N1 179.95(19) . . . . ?
C8 C7 C12 C11 -0.9(3) . . . . ?
C8 C9 C10 C11 -0.8(3) . . . . ?
C8 C9 C20 C21 149.8(2) . . . . ?
C8 C9 C20 C25 -28.6(3) . . . . ?
C9 C10 C11 C12 0.2(3) . . . . ?
C9 C20 C21 C22 -177.6(2) . . . . ?
C9 C20 C25 C24 177.3(2) . . . . ?
C10 C9 C20 C21 -29.3(3) . . . . ?
C10 C9 C20 C25 152.3(2) . . . . ?
C10 C11 C12 N1 179.6(2) . . . . ?
C10 C11 C12 C7 0.6(3) . . . . ?
C12 N1 C1 C2 178.0(2) . . . . ?
C12 N1 C1 C6 -1.0(2) . . . . ?
C12 N1 C27 C28 -93.1(3) . . . . ?
C12 C7 C8 C9 0.3(3) . . . . ?
C13 C4 C5 C6 175.56(19) . . . . ?
C13 C14 C15 C16 0.4(4) . . . . ?
C14 C13 C18 C17 0.0(3) . . . . ?
C14 C15 C16 C17 -0.5(4) . . . . ?
C14 C15 C16 C19 -179.2(2) . . . . ?
C15 C16 C17 C18 0.2(4) . . . . ?
C15 C16 C19 O1 -172.8(3) . . . . ?
C16 C17 C18 C13 0.0(4) . . . . ?
C17 C16 C19 O1 8.5(4) . . . . ?
C18 C13 C14 C15 -0.2(3) . . . . ?
C19 C16 C17 C18 178.9(2) . . . . ?
C20 C9 C10 C11 178.2(2) . . . . ?
C20 C21 C22 C23 -0.3(4) . . . . ?
C21 C20 C25 C24 -1.2(4) . . . . ?
C21 C22 C23 C24 0.1(4) . . . . ?
C21 C22 C23 C26 179.9(2) . . . . ?
C22 C23 C24 C25 -0.4(4) . . . . ?
C22 C23 C26 O2 -179.7(3) . . . . ?
C23 C24 C25 C20 0.9(4) . . . . ?
C24 C23 C26 O2 0.1(4) . . . . ?
C25 C20 C21 C22 0.8(3) . . . . ?
C26 C23 C24 C25 179.8(2) . . . . ?
C27 N1 C1 C2 -8.4(4) . . . . ?
C27 N1 C1 C6 172.7(2) . . . . ?
C27 N1 C12 C7 -173.4(2) . . . . ?
C27 N1 C12 C11 7.6(4) . . . . ?
C27 C28 C29 C30 -74.9(3) . . . . ?
C31 N2 C42 C37 -0.7(2) . . . . ?
C31 N2 C42 C41 -178.3(2) . . . . ?
C31 N2 C57 C58 -83.7(4) . . . . ?
C31 N2 C57 C58' -105.7(5) . . . . ?
C31 C32 C33 C34 0.5(3) . . . . ?
C31 C36 C37 C38 176.4(2) . . . . ?
C31 C36 C37 C42 -0.9(2) . . . . ?
C32 C31 C36 C35 -0.9(3) . . . . ?
C32 C31 C36 C37 -178.85(19) . . . . ?
C32 C33 C34 C35 -0.8(3) . . . . ?
C32 C33 C34 C43 179.4(2) . . . . ?
C33 C34 C35 C36 0.3(3) . . . . ?
C33 C34 C43 C44 33.3(3) . . . . ?
C33 C34 C43 C48 -148.5(2) . . . . ?
C34 C35 C36 C31 0.5(3) . . . . ?
C34 C35 C36 C37 177.8(2) . . . . ?
C34 C43 C44 C45 177.2(2) . . . . ?
C34 C43 C48 C47 -178.2(2) . . . . ?
C35 C34 C43 C44 -146.4(2) . . . . ?
C35 C34 C43 C48 31.8(3) . . . . ?
C35 C36 C37 C38 -1.1(4) . . . . ?
C35 C36 C37 C42 -178.4(2) . . . . ?
C36 C31 C32 C33 0.4(3) . . . . ?
C36 C37 C38 C39 -177.3(2) . . . . ?
C36 C37 C42 N2 1.0(2) . . . . ?
C36 C37 C42 C41 178.8(2) . . . . ?
C37 C38 C39 C40 -0.3(3) . . . . ?
C37 C38 C39 C50 178.79(19) . . . . ?
C38 C37 C42 N2 -176.73(19) . . . . ?
C38 C37 C42 C41 1.1(3) . . . . ?
C38 C39 C40 C41 0.2(3) . . . . ?
C38 C39 C50 C51 -27.2(3) . . . . ?
C38 C39 C50 C55 153.0(2) . . . . ?
C39 C40 C41 C42 0.6(3) . . . . ?
C39 C50 C51 C52 -178.7(2) . . . . ?
C39 C50 C55 C54 178.9(2) . . . . ?
C40 C39 C50 C51 151.9(2) . . . . ?
C40 C39 C50 C55 -27.9(3) . . . . ?
C40 C41 C42 N2 176.1(2) . . . . ?
C40 C41 C42 C37 -1.2(3) . . . . ?
C42 N2 C31 C32 179.4(2) . . . . ?
C42 N2 C31 C36 0.2(2) . . . . ?
C42 N2 C57 C58 99.8(3) . . . . ?
C42 N2 C57 C58' 77.9(5) . . . . ?
C42 C37 C38 C39 -0.3(3) . . . . ?
C43 C34 C35 C36 -179.92(19) . . . . ?
C43 C44 C45 C46 1.3(4) . . . . ?
C44 C43 C48 C47 0.1(3) . . . . ?
C44 C45 C46 C47 -0.5(4) . . . . ?
C44 C45 C46 C49 -179.0(2) . . . . ?
C45 C46 C47 C48 -0.4(3) . . . . ?
C45 C46 C49 O3 -172.8(2) . . . . ?
C46 C47 C48 C43 0.6(3) . . . . ?
C47 C46 C49 O3 8.8(4) . . . . ?
C48 C43 C44 C45 -1.0(3) . . . . ?
C49 C46 C47 C48 178.0(2) . . . . ?
C50 C39 C40 C41 -178.9(2) . . . . ?
C50 C51 C52 C53 -0.1(4) . . . . ?
C51 C50 C55 C54 -0.9(3) . . . . ?
C51 C52 C53 C54 -1.2(3) . . . . ?
C51 C52 C53 C56 178.2(2) . . . . ?
C52 C53 C54 C55 1.4(3) . . . . ?
C52 C53 C56 O4 -3.0(4) . . . . ?
C53 C54 C55 C50 -0.3(3) . . . . ?
C54 C53 C56 O4 176.4(3) . . . . ?
C55 C50 C51 C52 1.1(3) . . . . ?
C56 C53 C54 C55 -178.0(2) . . . . ?
C57 N2 C31 C32 2.5(4) . . . . ?
C57 N2 C31 C36 -176.8(2) . . . . ?
C57 N2 C42 C37 176.24(19) . . . . ?
C57 N2 C42 C41 -1.4(4) . . . . ?
C57 C58 C59 C60 76.4(6) . . . . ?
C57 C58' C59' C60' 178.0(7) . . . . ?
C58 C57 C58' C59' 130(2) . . . . ?
C58' C57 C58 C59 -44.0(15) . . . . ?

_olex2_date_sample_data_collection 2018-03-20
_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_xray_pa
_database_code_depnum_ccdc_archive 'CCDC 1847379'
_audit_update_record             
;
2018-06-05 deposited with the CCDC.	2019-09-16 downloaded from the CCDC.
;
_audit_creation_date             2018-03-20
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C33 H31 N O2'
_chemical_formula_sum            'C33 H31 N O2'
_chemical_formula_weight         473.59
_chemical_absolute_configuration unk
_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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_H-M_alt        'C 1 c 1'
_space_group_name_Hall           'C -2yc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 'x, -y, z+1/2'
3 'x+1/2, y+1/2, z'
4 'x+1/2, -y+1/2, z+1/2'

_cell_length_a                   22.7890(12)
_cell_length_b                   11.8841(7)
_cell_length_c                   38.1493(18)
_cell_angle_alpha                90.00
_cell_angle_beta                 104.566(5)
_cell_angle_gamma                90.00
_cell_volume                     9999.7(9)
_cell_formula_units_Z            16
_cell_measurement_reflns_used    2486
_cell_measurement_temperature    173.00(10)
_cell_measurement_theta_max      25.3530
_cell_measurement_theta_min      3.7960
_exptl_absorpt_coefficient_mu    0.077
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.94309
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.258
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4032
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.14
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0475
_diffrn_reflns_av_unetI/netI     0.0909
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_number            18934
_diffrn_reflns_theta_full        26.02
_diffrn_reflns_theta_max         26.02
_diffrn_reflns_theta_min         3.32
_diffrn_ambient_temperature      173.00(10)
_diffrn_detector_area_resol_mean 16.0733
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -92.00  -63.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.2711  178.0000  150.0000 29

#__ type_ start__ end____ width___ exp.time_
  2 omega   36.00  102.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       22.6305  178.0000 -120.0000 66

#__ type_ start__ end____ width___ exp.time_
  3 omega   49.00   86.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       22.6305   57.0000 -180.0000 37

#__ type_ start__ end____ width___ exp.time_
  4 omega  -51.00   52.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       22.6305  -38.0000  -90.0000 103
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0149932000
_diffrn_orient_matrix_UB_12      -0.0011024000
_diffrn_orient_matrix_UB_13      0.0187088000
_diffrn_orient_matrix_UB_21      -0.0171686000
_diffrn_orient_matrix_UB_22      -0.0479501000
_diffrn_orient_matrix_UB_23      0.0023516000
_diffrn_orient_matrix_UB_31      0.0226576000
_diffrn_orient_matrix_UB_32      -0.0355420000
_diffrn_orient_matrix_UB_33      -0.0037258000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                7228
_reflns_number_total             12789
_reflns_odcompleteness_completeness 99.72
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         0.344
_refine_diff_density_min         -0.274
_refine_diff_density_rms         0.051
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -1(3)
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1309
_refine_ls_number_reflns         12789
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.1294
_refine_ls_R_factor_gt           0.0730
_refine_ls_restrained_S_all      1.036
_refine_ls_shift/su_max          0.021
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0527P)²+0.3523P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1444
_refine_ls_wR_factor_ref         0.1876
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C30(H30A,H30B), C31(H31A,H31B), C32(H32A,H32B), C63(H63A,H63B), C64(H64A,
 H64B), C65(H65A,H65B), C128(H12A,H12B), C129(H12C,H12D), C130(H13A,H13B),
 C124(H12E,H12F), C125(H12G,H12H), C126(H12I,H12J)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C9(H9), C11(H11), C12(H12), C17(H17), C18(H18),
 C20(H20), C21(H21), C22(H22), C24(H24), C25(H25), C27(H27), C28(H28), C29(H29),
  C35(H35), C36(H36), C38(H38), C42(H42), C44(H44), C45(H45), C50(H50),
 C51(H51), C53(H53), C54(H54), C55(H55), C57(H57), C58(H58), C60(H60), C61(H61),
  C62(H62), C68(H68), C69(H69), C71(H71), C75(H75), C77(H77), C78(H78),
 C83(H83), C84(H84), C86(H86), C87(H87), C88(H88), C90(H90), C91(H91), C93(H93),
  C94(H94), C95(H95), C97(H97), C98(H98), C100(H100), C104(H104), C106(H106),
 C111(H111), C112(H112), C114(H114), C115(H115), C116(H116), C118(H118),
 C119(H119), C121(H121), C122(H122), C123(H123), C132(H132)
2.c Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C33(H33A,H33B,H33C), C47(H47A,H47B,
 H47C), C48(H48A,H48B,H48C), C66(H66A,H66B,H66C), C80(H80A,H80B,H80C), C81(H81A,
 H81B,H81C), C131(H13C,H13D,H13E), C108(H10A,H10B,H10C), C109(H10D,H10E,H10F),
 C127(H12K,H12L,H12M)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
O1 O -0.9350(3) -0.9799(6) -0.41831(16) 0.0591(18) Uani 1 d . . .
O2 O -0.2415(3) -0.3392(7) -0.05613(17) 0.075(2) Uani 1 d . . .
N1 N -0.5695(3) -0.4143(6) -0.31128(15) 0.0334(16) Uani 1 d . . .
C1 C -0.6113(3) -0.5025(7) -0.32088(18) 0.0326(18) Uani 1 d . . .
C2 C -0.6391(3) -0.5214(7) -0.35773(19) 0.0366(19) Uani 1 d . . .
H2 H -0.6281 -0.4788 -0.3755 0.044 Uiso 1 calc . . R
C3 C -0.6832(4) -0.6045(7) -0.36719(19) 0.038(2) Uani 1 d . . .
H3 H -0.7004 -0.6178 -0.3916 0.046 Uiso 1 calc . . R
C4 C -0.7025(3) -0.6681(7) -0.34198(19) 0.0323(18) Uani 1 d . . .
C5 C -0.6724(3) -0.6489(7) -0.30576(18) 0.0304(18) Uani 1 d . . .
H5 H -0.6835 -0.6915 -0.2880 0.037 Uiso 1 calc . . R
C6 C -0.6268(3) -0.5696(7) -0.29498(18) 0.0287(17) Uani 1 d . . .
C7 C -0.5993(3) -0.5460(6) -0.25492(18) 0.0243(16) Uani 1 d . . .
C8 C -0.5389(3) -0.4826(6) -0.24933(18) 0.0226(16) Uani 1 d . . .
C9 C -0.4966(3) -0.4803(6) -0.21638(19) 0.0269(16) Uani 1 d . . .
H9 H -0.5028 -0.5277 -0.1982 0.032 Uiso 1 calc . . R
C10 C -0.4454(3) -0.4121(7) -0.2084(2) 0.0326(18) Uani 1 d . . .
C11 C -0.4357(4) -0.3492(7) -0.2365(2) 0.038(2) Uani 1 d . . .
H11 H -0.4007 -0.3059 -0.2327 0.045 Uiso 1 calc . . R
C12 C -0.4762(3) -0.3480(7) -0.27059(19) 0.0369(19) Uani 1 d . . .
H12 H -0.4686 -0.3017 -0.2886 0.044 Uiso 1 calc . . R
C13 C -0.5282(3) -0.4156(7) -0.27795(18) 0.0303(18) Uani 1 d . . .
C14 C -0.5922(4) -0.6535(7) -0.23187(19) 0.039(2) Uani 1 d . . .
H14A H -0.6307 -0.6904 -0.2356 0.059 Uiso 1 calc . . GR
H14B H -0.5774 -0.6343 -0.2067 0.059 Uiso 1 calc . . GR
H14C H -0.5639 -0.7032 -0.2389 0.059 Uiso 1 calc . . GR
C15 C -0.6441(3) -0.4644(8) -0.2413(2) 0.040(2) Uani 1 d . . .
H15A H -0.6456 -0.3930 -0.2532 0.060 Uiso 1 calc . . GR
H15B H -0.6298 -0.4539 -0.2156 0.060 Uiso 1 calc . . GR
H15C H -0.6839 -0.4969 -0.2468 0.060 Uiso 1 calc . . GR
C16 C -0.7526(3) -0.7509(7) -0.35299(18) 0.0285(17) Uani 1 d . . .
C17 C -0.7997(3) -0.7303(8) -0.3840(2) 0.039(2) Uani 1 d . . .
H17 H -0.7997 -0.6636 -0.3967 0.047 Uiso 1 calc . . R
C18 C -0.8458(4) -0.8066(8) -0.3959(2) 0.042(2) Uani 1 d . . .
H18 H -0.8762 -0.7915 -0.4167 0.050 Uiso 1 calc . . R
C19 C -0.8474(4) -0.9053(7) -0.3771(2) 0.037(2) Uani 1 d . . .
C20 C -0.8018(4) -0.9252(8) -0.3463(2) 0.040(2) Uani 1 d . . .
H20 H -0.8035 -0.9899 -0.3329 0.048 Uiso 1 calc . . R
C21 C -0.7532(4) -0.8514(7) -0.3347(2) 0.042(2) Uani 1 d . . .
H21 H -0.7215 -0.8695 -0.3149 0.050 Uiso 1 calc . . R
C22 C -0.8960(4) -0.9896(8) -0.3899(2) 0.048(2) Uani 1 d . . .
H22 H -0.8969 -1.0528 -0.3757 0.058 Uiso 1 calc . . R
C23 C -0.4021(3) -0.4156(8) -0.17232(19) 0.0341(19) Uani 1 d . . .
C24 C -0.3586(4) -0.5055(8) -0.1148(2) 0.043(2) Uani 1 d . . .
H24 H -0.3591 -0.5645 -0.0989 0.052 Uiso 1 calc . . R
C25 C -0.3966(3) -0.5053(8) -0.1494(2) 0.042(2) Uani 1 d . . .
H25 H -0.4194 -0.5695 -0.1574 0.051 Uiso 1 calc . . R
C26 C -0.3191(3) -0.4135(8) -0.10439(19) 0.0357(19) Uani 1 d . . .
C27 C -0.3213(4) -0.3244(8) -0.1274(2) 0.043(2) Uani 1 d . . .
H27 H -0.2945 -0.2648 -0.1206 0.052 Uiso 1 calc . . R
C28 C -0.3633(4) -0.3224(8) -0.1607(2) 0.042(2) Uani 1 d . . .
H28 H -0.3659 -0.2595 -0.1756 0.050 Uiso 1 calc . . R
C29 C -0.2777(4) -0.4167(10) -0.0673(3) 0.057(3) Uani 1 d . . .
H29 H -0.2791 -0.4779 -0.0524 0.069 Uiso 1 calc . . R
C30 C -0.5629(3) -0.3324(7) -0.33843(19) 0.0359(19) Uani 1 d . . .
H30A H -0.5483 -0.2625 -0.3262 0.043 Uiso 1 calc . . R
H30B H -0.6027 -0.3178 -0.3543 0.043 Uiso 1 calc . . R
C31 C -0.5202(3) -0.3664(7) -0.36191(19) 0.044(2) Uani 1 d . . .
H31A H -0.5331 -0.4385 -0.3732 0.052 Uiso 1 calc . . R
H31B H -0.4796 -0.3757 -0.3465 0.052 Uiso 1 calc . . R
C32 C -0.5188(3) -0.2791(7) -0.39166(19) 0.0470(19) Uani 1 d . . .
H32A H -0.4964 -0.3099 -0.4080 0.056 Uiso 1 calc . . R
H32B H -0.5598 -0.2641 -0.4056 0.056 Uiso 1 calc . . R
C33 C -0.4894(4) -0.1701(6) -0.3757(2) 0.060(2) Uani 1 d . . .
H33A H -0.4831 -0.1226 -0.3948 0.090 Uiso 1 calc . . GR
H33B H -0.4512 -0.1860 -0.3590 0.090 Uiso 1 calc . . GR
H33C H -0.5154 -0.1325 -0.3632 0.090 Uiso 1 calc . . GR
O3 O -0.2419(3) 0.1643(7) -0.04862(17) 0.079(2) Uani 1 d . . .
O4 O -0.9262(3) -0.4572(5) -0.41774(15) 0.0552(17) Uani 1 d . . .
N2 N -0.5611(3) 0.1044(5) -0.30613(14) 0.0314(15) Uani 1 d . . .
C34 C -0.6026(3) 0.0167(7) -0.31756(18) 0.0335(19) Uani 1 d . . .
C35 C -0.6293(3) 0.0009(7) -0.35489(18) 0.0370(19) Uani 1 d . . .
H35 H -0.6177 0.0458 -0.3719 0.044 Uiso 1 calc . . R
C36 C -0.6725(3) -0.0808(7) -0.36592(18) 0.039(2) Uani 1 d . . .
H36 H -0.6896 -0.0904 -0.3906 0.046 Uiso 1 calc . . R
C37 C -0.6915(3) -0.1494(6) -0.34175(19) 0.0338(19) Uani 1 d . . .
C38 C -0.6625(3) -0.1364(6) -0.30499(18) 0.0276(17) Uani 1 d . . .
H38 H -0.6736 -0.1832 -0.2882 0.033 Uiso 1 calc . . R
C39 C -0.6174(3) -0.0551(6) -0.29267(18) 0.0289(17) Uani 1 d . . .
C40 C -0.5917(3) -0.0381(6) -0.25240(18) 0.0251(16) Uani 1 d . . .
C41 C -0.5319(3) 0.0277(6) -0.24537(17) 0.0212(15) Uani 1 d . . .
C42 C -0.4898(3) 0.0246(6) -0.21198(18) 0.0245(16) Uani 1 d . . .
H42 H -0.4958 -0.0265 -0.1947 0.029 Uiso 1 calc . . R
C43 C -0.4390(3) 0.0947(6) -0.20303(18) 0.0266(17) Uani 1 d . . .
C44 C -0.4302(3) 0.1664(7) -0.2294(2) 0.039(2) Uani 1 d . . .
H44 H -0.3966 0.2137 -0.2244 0.047 Uiso 1 calc . . R
C45 C -0.4703(4) 0.1705(8) -0.26358(19) 0.042(2) Uani 1 d . . .
H45 H -0.4629 0.2202 -0.2808 0.051 Uiso 1 calc . . R
C46 C -0.5209(3) 0.1024(6) -0.27244(17) 0.0302(18) Uani 1 d . . .
C47 C -0.6377(3) 0.0376(7) -0.2379(2) 0.040(2) Uani 1 d . . .
H47A H -0.6430 0.1082 -0.2505 0.060 Uiso 1 calc . . GR
H47B H -0.6218 0.0507 -0.2124 0.060 Uiso 1 calc . . GR
H47C H -0.6760 -0.0003 -0.2419 0.060 Uiso 1 calc . . GR
C48 C -0.5841(4) -0.1500(7) -0.23143(19) 0.041(2) Uani 1 d . . .
H48A H -0.6224 -0.1880 -0.2360 0.062 Uiso 1 calc . . GR
H48B H -0.5697 -0.1353 -0.2060 0.062 Uiso 1 calc . . GR
H48C H -0.5553 -0.1966 -0.2392 0.062 Uiso 1 calc . . GR
C49 C -0.7412(3) -0.2328(7) -0.35388(18) 0.0301(18) Uani 1 d . . .
C50 C -0.7418(3) -0.3315(7) -0.3356(2) 0.0376(19) Uani 1 d . . .
H50 H -0.7102 -0.3487 -0.3157 0.045 Uiso 1 calc . . R
C51 C -0.7904(3) -0.4071(7) -0.34713(19) 0.0364(19) Uani 1 d . . .
H51 H -0.7919 -0.4720 -0.3337 0.044 Uiso 1 calc . . R
C52 C -0.8356(3) -0.3867(7) -0.3776(2) 0.0374(19) Uani 1 d . . .
C53 C -0.8332(3) -0.2898(8) -0.3968(2) 0.040(2) Uani 1 d . . .
H53 H -0.8629 -0.2766 -0.4181 0.047 Uiso 1 calc . . R
C54 C -0.7882(3) -0.2122(7) -0.3854(2) 0.0370(19) Uani 1 d . . .
H54 H -0.7884 -0.1458 -0.3983 0.044 Uiso 1 calc . . R
C55 C -0.8857(4) -0.4673(8) -0.3897(2) 0.052(2) Uani 1 d . . .
H55 H -0.8867 -0.5298 -0.3753 0.062 Uiso 1 calc . . R
C56 C -0.3959(3) 0.0891(7) -0.16691(17) 0.0298(18) Uani 1 d . . .
C57 C -0.3904(3) -0.0050(8) -0.1452(2) 0.041(2) Uani 1 d . . .
H57 H -0.4127 -0.0692 -0.1538 0.049 Uiso 1 calc . . R
C58 C -0.3520(3) -0.0056(8) -0.1108(2) 0.037(2) Uani 1 d . . .
H58 H -0.3513 -0.0677 -0.0959 0.045 Uiso 1 calc . . R
C59 C -0.3141(3) 0.0863(7) -0.0981(2) 0.036(2) Uani 1 d . . .
C60 C -0.3161(4) 0.1780(8) -0.1200(2) 0.042(2) Uani 1 d . . .
H60 H -0.2900 0.2383 -0.1123 0.050 Uiso 1 calc . . R
C61 C -0.3571(4) 0.1811(8) -0.1537(2) 0.041(2) Uani 1 d . . .
H61 H -0.3591 0.2450 -0.1680 0.049 Uiso 1 calc . . R
C62 C -0.2743(4) 0.0840(10) -0.0608(2) 0.052(3) Uani 1 d . . .
H62 H -0.2739 0.0206 -0.0465 0.063 Uiso 1 calc . . R
C63 C -0.5534(3) 0.1895(7) -0.33182(18) 0.0362(19) Uani 1 d . . .
H63A H -0.5420 0.2595 -0.3188 0.043 Uiso 1 calc . . R
H63B H -0.5923 0.2016 -0.3490 0.043 Uiso 1 calc . . R
C64 C -0.5065(4) 0.1628(7) -0.35307(19) 0.051(2) Uani 1 d . . .
H64A H -0.5213 0.1007 -0.3694 0.061 Uiso 1 calc . . R
H64B H -0.4693 0.1383 -0.3362 0.061 Uiso 1 calc . . R
C65 C -0.4916(5) 0.2647(9) -0.3756(2) 0.081(3) Uani 1 d . . .
H65A H -0.4880 0.3326 -0.3611 0.097 Uiso 1 calc . . R
H65B H -0.4530 0.2515 -0.3812 0.097 Uiso 1 calc . . R
C66 C -0.5353(5) 0.2803(9) -0.4072(2) 0.110(4) Uani 1 d . . .
H66A H -0.5447 0.2096 -0.4195 0.166 Uiso 1 calc . . GR
H66B H -0.5207 0.3319 -0.4225 0.166 Uiso 1 calc . . GR
H66C H -0.5712 0.3106 -0.4019 0.166 Uiso 1 calc . . GR
O5 O -0.8950(3) -0.9036(7) -0.80983(17) 0.075(2) Uani 1 d . . .
O6 O -0.2050(3) -0.2915(5) -0.43852(15) 0.0562(17) Uani 1 d . . .
N3 N -0.5731(3) -0.8465(5) -0.55204(15) 0.0314(15) Uani 1 d . . .
C67 C -0.6115(3) -0.8445(6) -0.58706(17) 0.0264(17) Uani 1 d . . .
C68 C -0.6630(3) -0.9152(7) -0.5960(2) 0.038(2) Uani 1 d . . .
H68 H -0.6702 -0.9640 -0.5785 0.045 Uiso 1 calc . . R
C69 C -0.7021(3) -0.9141(7) -0.6292(2) 0.039(2) Uani 1 d . . .
H69 H -0.7347 -0.9637 -0.6342 0.047 Uiso 1 calc . . R
C70 C -0.6941(3) -0.8387(7) -0.6564(2) 0.0308(18) Uani 1 d . . .
C71 C -0.6410(3) -0.7718(7) -0.64706(18) 0.0314(18) Uani 1 d . . .
H71 H -0.6333 -0.7244 -0.6648 0.038 Uiso 1 calc . . R
C72 C -0.5999(3) -0.7719(6) -0.61370(18) 0.0298(18) Uani 1 d . . .
C73 C -0.5403(3) -0.7082(7) -0.60680(18) 0.0286(18) Uani 1 d . . .
C74 C -0.5144(3) -0.6880(6) -0.56607(18) 0.0252(16) Uani 1 d . . .
C75 C -0.4707(3) -0.6067(7) -0.5531(2) 0.0321(18) Uani 1 d . . .
H75 H -0.4598 -0.5589 -0.5697 0.038 Uiso 1 calc . . R
C76 C -0.4420(3) -0.5927(7) -0.51622(18) 0.0291(18) Uani 1 d . . .
C77 C -0.4607(3) -0.6633(7) -0.4914(2) 0.038(2) Uani 1 d . . .
H77 H -0.4431 -0.6564 -0.4667 0.045 Uiso 1 calc . . R
C78 C -0.5052(3) -0.7425(7) -0.5038(2) 0.040(2) Uani 1 d . . .
H78 H -0.5180 -0.7862 -0.4869 0.048 Uiso 1 calc . . R
C79 C -0.5317(3) -0.7599(7) -0.54010(18) 0.0294(18) Uani 1 d . . .
C80 C -0.4951(3) -0.7793(7) -0.6194(2) 0.036(2) Uani 1 d . . .
H80A H -0.4906 -0.8502 -0.6070 0.054 Uiso 1 calc . . GR
H80B H -0.4568 -0.7412 -0.6143 0.054 Uiso 1 calc . . GR
H80C H -0.5092 -0.7918 -0.6450 0.054 Uiso 1 calc . . GR
C81 C -0.5488(4) -0.5953(7) -0.62739(19) 0.038(2) Uani 1 d . . .
H81A H -0.5622 -0.6093 -0.6529 0.056 Uiso 1 calc . . GR
H81B H -0.5109 -0.5555 -0.6222 0.056 Uiso 1 calc . . GR
H81C H -0.5785 -0.5507 -0.6198 0.056 Uiso 1 calc . . GR
C82 C -0.7376(3) -0.8373(7) -0.69197(19) 0.0325(18) Uani 1 d . . .
C83 C -0.7757(3) -0.9277(7) -0.7048(2) 0.0358(19) Uani 1 d . . .
H83 H -0.7750 -0.9907 -0.6902 0.043 Uiso 1 calc . . R
C84 C -0.8148(3) -0.9247(8) -0.7390(2) 0.040(2) Uani 1 d . . .
H84 H -0.8400 -0.9859 -0.7469 0.048 Uiso 1 calc . . R
C85 C -0.8174(3) -0.8323(8) -0.76182(19) 0.037(2) Uani 1 d . . .
C86 C -0.7808(3) -0.7403(8) -0.7489(2) 0.038(2) Uani 1 d . . .
H86 H -0.7837 -0.6757 -0.7630 0.046 Uiso 1 calc . . R
C87 C -0.7401(3) -0.7436(7) -0.71508(18) 0.0330(19) Uani 1 d . . .
H87 H -0.7141 -0.6832 -0.7075 0.040 Uiso 1 calc . . R
C88 C -0.8614(4) -0.8305(9) -0.7966(2) 0.049(2) Uani 1 d . . .
H88 H -0.8636 -0.7645 -0.8100 0.059 Uiso 1 calc . . R
C89 C -0.3921(3) -0.5126(7) -0.50359(19) 0.0296(17) Uani 1 d . . .
C90 C -0.3463(3) -0.5340(7) -0.47233(19) 0.0354(19) Uani 1 d . . .
H90 H -0.3484 -0.5990 -0.4591 0.042 Uiso 1 calc . . R
C91 C -0.2981(4) -0.4615(8) -0.4606(2) 0.039(2) Uani 1 d . . .
H91 H -0.2679 -0.4794 -0.4400 0.047 Uiso 1 calc . . R
C92 C -0.2940(3) -0.3617(7) -0.47916(19) 0.0342(19) Uani 1 d . . .
C93 C -0.3398(4) -0.3376(7) -0.5108(2) 0.039(2) Uani 1 d . . .
H93 H -0.3388 -0.2710 -0.5235 0.047 Uiso 1 calc . . R
C94 C -0.3856(4) -0.4135(7) -0.5227(2) 0.0370(19) Uani 1 d . . .
H94 H -0.4139 -0.3992 -0.5444 0.044 Uiso 1 calc . . R
C95 C -0.2444(4) -0.2825(7) -0.4665(2) 0.039(2) Uani 1 d . . .
H95 H -0.2428 -0.2202 -0.4810 0.047 Uiso 1 calc . . R
C128 C -0.6303(3) -0.9058(7) -0.50620(18) 0.0396(19) Uani 1 d . . .
H12A H -0.6174 -0.8425 -0.4901 0.048 Uiso 1 calc . . R
H12B H -0.6673 -0.8845 -0.5238 0.048 Uiso 1 calc . . R
C129 C -0.5812(4) -0.9339(7) -0.5257(2) 0.042(2) Uani 1 d . . .
H12C H -0.5430 -0.9440 -0.5078 0.050 Uiso 1 calc . . R
H12D H -0.5913 -1.0047 -0.5385 0.050 Uiso 1 calc . . R
C130 C -0.6427(3) -1.0066(6) -0.48454(19) 0.0388(17) Uani 1 d . . .
H13A H -0.6794 -0.9927 -0.4767 0.047 Uiso 1 calc . . R
H13B H -0.6497 -1.0722 -0.5002 0.047 Uiso 1 calc . . R
C131 C -0.5927(3) -1.0316(7) -0.4524(2) 0.062(2) Uani 1 d . . .
H13C H -0.5574 -1.0543 -0.4600 0.093 Uiso 1 calc . . GR
H13D H -0.6047 -1.0912 -0.4387 0.093 Uiso 1 calc . . GR
H13E H -0.5835 -0.9655 -0.4375 0.093 Uiso 1 calc . . GR
O7 O -0.2003(3) 0.2494(5) -0.44191(16) 0.0593(17) Uani 1 d . . .
O8 O -0.8778(3) -0.4306(8) -0.80233(18) 0.084(2) Uani 1 d . . .
N4 N -0.5605(3) -0.3318(5) -0.54362(14) 0.0290(14) Uani 1 d . . .
C96 C -0.5186(3) -0.2451(7) -0.53384(18) 0.0286(17) Uani 1 d . . .
C97 C -0.4894(3) -0.2226(7) -0.49780(18) 0.0336(18) Uani 1 d . . .
H97 H -0.5000 -0.2645 -0.4797 0.040 Uiso 1 calc . . R
C98 C -0.4462(3) -0.1420(7) -0.48807(18) 0.0352(19) Uani 1 d . . .
H98 H -0.4275 -0.1309 -0.4637 0.042 Uiso 1 calc . . R
C99 C -0.4293(3) -0.0756(6) -0.51408(18) 0.0292(17) Uani 1 d . . .
C100 C -0.4593(3) -0.0949(7) -0.55037(18) 0.0298(17) Uani 1 d . . .
H100 H -0.4490 -0.0505 -0.5680 0.036 Uiso 1 calc . . R
C101 C -0.5036(3) -0.1768(6) -0.56159(17) 0.0239(16) Uani 1 d . . .
C102 C -0.5315(3) -0.2043(7) -0.60196(19) 0.0297(18) Uani 1 d . . .
C103 C -0.5913(3) -0.2648(6) -0.60608(19) 0.0296(17) Uani 1 d . . .
C104 C -0.6339(3) -0.2685(7) -0.63944(18) 0.0320(18) Uani 1 d . . .
H104 H -0.6271 -0.2247 -0.6583 0.038 Uiso 1 calc . . R
C105 C -0.6863(3) -0.3349(6) -0.64601(18) 0.0278(17) Uani 1 d . . .
C106 C -0.6941(3) -0.4052(7) -0.61747(18) 0.038(2) Uani 1 d . . .
H106 H -0.7270 -0.4539 -0.6212 0.046 Uiso 1 calc . . R
C108 C -0.4885(3) -0.2819(7) -0.61472(18) 0.0288(17) Uani 1 d . . .
H10A H -0.4499 -0.2456 -0.6116 0.043 Uiso 1 calc . . GR
H10B H -0.5048 -0.2992 -0.6399 0.043 Uiso 1 calc . . GR
H10C H -0.4836 -0.3502 -0.6008 0.043 Uiso 1 calc . . GR
C109 C -0.5393(4) -0.0971(7) -0.6244(2) 0.040(2) Uani 1 d . . .
H10D H -0.5689 -0.0497 -0.6178 0.059 Uiso 1 calc . . GR
H10E H -0.5527 -0.1158 -0.6497 0.059 Uiso 1 calc . . GR
H10F H -0.5013 -0.0581 -0.6200 0.059 Uiso 1 calc . . GR
C110 C -0.3805(3) 0.0073(7) -0.5037(2) 0.0373(19) Uani 1 d . . .
C111 C -0.3317(4) -0.0104(7) -0.4736(2) 0.039(2) Uani 1 d . . .
H111 H -0.3303 -0.0765 -0.4603 0.047 Uiso 1 calc . . R
C112 C -0.2853(3) 0.0674(8) -0.4629(2) 0.044(2) Uani 1 d . . .
H112 H -0.2535 0.0529 -0.4427 0.053 Uiso 1 calc . . R
C113 C -0.2859(3) 0.1665(7) -0.4820(2) 0.037(2) Uani 1 d . . .
C114 C -0.3338(4) 0.1854(7) -0.5128(2) 0.0388(19) Uani 1 d . . .
H114 H -0.3351 0.2514 -0.5260 0.047 Uiso 1 calc . . R
C115 C -0.3785(3) 0.1071(7) -0.52307(19) 0.0321(18) Uani 1 d . . .
H115 H -0.4092 0.1204 -0.5439 0.039 Uiso 1 calc . . R
C116 C -0.2387(4) 0.2502(8) -0.4697(2) 0.048(2) Uani 1 d . . .
H116 H -0.2385 0.3109 -0.4850 0.057 Uiso 1 calc . . R
C117 C -0.7308(3) -0.3391(7) -0.68190(18) 0.0301(18) Uani 1 d . . .
C118 C -0.7675(3) -0.4313(7) -0.6936(2) 0.0362(19) Uani 1 d . . .
H118 H -0.7662 -0.4921 -0.6781 0.043 Uiso 1 calc . . R
C119 C -0.8060(3) -0.4348(8) -0.7279(2) 0.041(2) Uani 1 d . . .
H119 H -0.8299 -0.4981 -0.7351 0.049 Uiso 1 calc . . R
C120 C -0.8097(3) -0.3456(8) -0.7518(2) 0.044(2) Uani 1 d . . .
C121 C -0.7759(3) -0.2512(8) -0.7403(2) 0.0359(19) Uani 1 d . . .
H121 H -0.7809 -0.1884 -0.7553 0.043 Uiso 1 calc . . R
C122 C -0.7345(3) -0.2471(7) -0.70671(18) 0.0327(19) Uani 1 d . . .
H122 H -0.7093 -0.1850 -0.7003 0.039 Uiso 1 calc . . R
C123 C -0.8514(4) -0.3494(10) -0.7882(2) 0.056(3) Uani 1 d . . .
H123 H -0.8577 -0.2826 -0.8014 0.067 Uiso 1 calc . . R
C124 C -0.5680(3) -0.4140(7) -0.51563(18) 0.0361(18) Uani 1 d . . .
H12E H -0.5287 -0.4286 -0.4993 0.043 Uiso 1 calc . . R
H12F H -0.5830 -0.4844 -0.5274 0.043 Uiso 1 calc . . R
C125 C -0.6113(3) -0.3741(7) -0.49354(18) 0.0402(18) Uani 1 d . . .
H12G H -0.6521 -0.3688 -0.5090 0.048 Uiso 1 calc . . R
H12H H -0.5993 -0.3000 -0.4837 0.048 Uiso 1 calc . . R
C126 C -0.6102(3) -0.4569(6) -0.46275(18) 0.0467(19) Uani 1 d . . .
H12I H -0.5685 -0.4711 -0.4497 0.056 Uiso 1 calc . . R
H12J H -0.6309 -0.4238 -0.4459 0.056 Uiso 1 calc . . R
C127 C -0.6396(4) -0.5641(8) -0.4763(2) 0.076(3) Uani 1 d . . .
H12K H -0.6760 -0.5494 -0.4948 0.114 Uiso 1 calc . . GR
H12L H -0.6495 -0.6043 -0.4567 0.114 Uiso 1 calc . . GR
H12M H -0.6125 -0.6085 -0.4862 0.114 Uiso 1 calc . . GR
C132 C -0.6532(3) -0.4014(7) -0.58441(19) 0.0358(19) Uani 1 d . . .
H132 H -0.6597 -0.4457 -0.5657 0.043 Uiso 1 calc . . R
C133 C -0.6017(3) -0.3326(6) -0.57806(18) 0.0264(16) Uani 1 d . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C22 1.221(10) . ?
O2 C29 1.238(12) . ?
N1 C1 1.401(9) . ?
N1 C13 1.379(9) . ?
N1 C30 1.457(9) . ?
C1 C2 1.407(9) . ?
C1 C6 1.383(10) . ?
C2 H2 0.9300 . ?
C2 C3 1.390(10) . ?
C3 H3 0.9300 . ?
C3 C4 1.380(10) . ?
C4 C5 1.398(10) . ?
C4 C16 1.485(10) . ?
C5 H5 0.9300 . ?
C5 C6 1.387(10) . ?
C6 C7 1.525(9) . ?
C7 C8 1.538(10) . ?
C7 C14 1.536(10) . ?
C7 C15 1.587(10) . ?
C8 C9 1.378(10) . ?
C8 C13 1.421(9) . ?
C9 H9 0.9300 . ?
C9 C10 1.390(10) . ?
C10 C11 1.371(10) . ?
C10 C23 1.479(10) . ?
C11 H11 0.9300 . ?
C11 C12 1.391(10) . ?
C12 H12 0.9300 . ?
C12 C13 1.401(10) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 C17 1.404(10) . ?
C16 C21 1.385(11) . ?
C17 H17 0.9300 . ?
C17 C18 1.377(11) . ?
C18 H18 0.9300 . ?
C18 C19 1.379(12) . ?
C19 C20 1.379(11) . ?
C19 C22 1.483(11) . ?
C20 H20 0.9300 . ?
C20 C21 1.394(11) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C23 C25 1.364(12) . ?
C23 C28 1.418(11) . ?
C24 H24 0.9300 . ?
C24 C25 1.385(11) . ?
C24 C26 1.408(12) . ?
C25 H25 0.9300 . ?
C26 C27 1.368(12) . ?
C26 C29 1.489(11) . ?
C27 H27 0.9300 . ?
C27 C28 1.386(11) . ?
C28 H28 0.9300 . ?
C29 H29 0.9300 . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C30 C31 1.534(10) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C31 C32 1.544(10) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C32 C33 1.514(10) . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
O3 C62 1.224(12) . ?
O4 C55 1.230(10) . ?
N2 C34 1.402(9) . ?
N2 C46 1.378(8) . ?
N2 C63 1.449(9) . ?
C34 C35 1.414(9) . ?
C34 C39 1.380(10) . ?
C35 H35 0.9300 . ?
C35 C36 1.370(10) . ?
C36 H36 0.9300 . ?
C36 C37 1.379(11) . ?
C37 C38 1.400(9) . ?
C37 C49 1.489(10) . ?
C38 H38 0.9300 . ?
C38 C39 1.403(10) . ?
C39 C40 1.514(9) . ?
C40 C41 1.534(9) . ?
C40 C47 1.583(10) . ?
C40 C48 1.540(11) . ?
C41 C42 1.389(9) . ?
C41 C46 1.432(9) . ?
C42 H42 0.9300 . ?
C42 C43 1.398(9) . ?
C43 C44 1.372(10) . ?
C43 C56 1.478(9) . ?
C44 H44 0.9300 . ?
C44 C45 1.391(10) . ?
C45 H45 0.9300 . ?
C45 C46 1.378(10) . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C49 C50 1.365(11) . ?
C49 C54 1.416(10) . ?
C50 H50 0.9300 . ?
C50 C51 1.408(10) . ?
C51 H51 0.9300 . ?
C51 C52 1.368(10) . ?
C52 C53 1.373(11) . ?
C52 C55 1.473(10) . ?
C53 H53 0.9300 . ?
C53 C54 1.366(10) . ?
C54 H54 0.9300 . ?
C55 H55 0.9300 . ?
C56 C57 1.379(11) . ?
C56 C61 1.417(11) . ?
C57 H57 0.9300 . ?
C57 C58 1.383(11) . ?
C58 H58 0.9300 . ?
C58 C59 1.400(11) . ?
C59 C60 1.368(12) . ?
C59 C62 1.481(11) . ?
C60 H60 0.9300 . ?
C60 C61 1.387(10) . ?
C61 H61 0.9300 . ?
C62 H62 0.9300 . ?
C63 H63A 0.9700 . ?
C63 H63B 0.9700 . ?
C63 C64 1.529(11) . ?
C64 H64A 0.9700 . ?
C64 H64B 0.9700 . ?
C64 C65 1.572(12) . ?
C65 H65A 0.9700 . ?
C65 H65B 0.9700 . ?
C65 C66 1.369(11) . ?
C66 H66A 0.9600 . ?
C66 H66B 0.9600 . ?
C66 H66C 0.9600 . ?
O5 C88 1.184(12) . ?
O6 C95 1.215(9) . ?
N3 C67 1.401(8) . ?
N3 C79 1.394(9) . ?
N3 C129 1.487(10) . ?
C67 C68 1.413(10) . ?
C67 C72 1.408(10) . ?
C68 H68 0.9300 . ?
C68 C69 1.352(10) . ?
C69 H69 0.9300 . ?
C69 C70 1.419(10) . ?
C70 C71 1.417(10) . ?
C70 C82 1.464(10) . ?
C71 H71 0.9300 . ?
C71 C72 1.378(10) . ?
C72 C73 1.518(10) . ?
C73 C74 1.536(9) . ?
C73 C80 1.502(10) . ?
C73 C81 1.543(11) . ?
C74 C75 1.388(10) . ?
C74 C79 1.436(10) . ?
C75 H75 0.9300 . ?
C75 C76 1.403(10) . ?
C76 C77 1.408(11) . ?
C76 C89 1.469(10) . ?
C77 H77 0.9300 . ?
C77 C78 1.377(11) . ?
C78 H78 0.9300 . ?
C78 C79 1.382(10) . ?
C80 H80A 0.9600 . ?
C80 H80B 0.9600 . ?
C80 H80C 0.9600 . ?
C81 H81A 0.9600 . ?
C81 H81B 0.9600 . ?
C81 H81C 0.9600 . ?
C82 C83 1.391(10) . ?
C82 C87 1.412(11) . ?
C83 H83 0.9300 . ?
C83 C84 1.382(10) . ?
C84 H84 0.9300 . ?
C84 C85 1.395(12) . ?
C85 C86 1.388(11) . ?
C85 C88 1.449(11) . ?
C86 H86 0.9300 . ?
C86 C87 1.386(10) . ?
C87 H87 0.9300 . ?
C88 H88 0.9300 . ?
C89 C90 1.396(10) . ?
C89 C94 1.411(11) . ?
C90 H90 0.9300 . ?
C90 C91 1.379(10) . ?
C91 H91 0.9300 . ?
C91 C92 1.398(12) . ?
C92 C93 1.413(11) . ?
C92 C95 1.457(11) . ?
C93 H93 0.9300 . ?
C93 C94 1.367(11) . ?
C94 H94 0.9300 . ?
C95 H95 0.9300 . ?
C128 H12A 0.9700 . ?
C128 H12B 0.9700 . ?
C128 C129 1.530(10) . ?
C128 C130 1.522(9) . ?
C129 H12C 0.9700 . ?
C129 H12D 0.9700 . ?
C130 H13A 0.9700 . ?
C130 H13B 0.9700 . ?
C130 C131 1.480(9) . ?
C131 H13C 0.9600 . ?
C131 H13D 0.9600 . ?
C131 H13E 0.9600 . ?
O7 C116 1.192(10) . ?
O8 C123 1.191(12) . ?
N4 C96 1.391(9) . ?
N4 C124 1.489(9) . ?
N4 C133 1.410(8) . ?
C96 C97 1.394(9) . ?
C96 C101 1.441(10) . ?
C97 H97 0.9300 . ?
C97 C98 1.358(10) . ?
C98 H98 0.9300 . ?
C98 C99 1.395(10) . ?
C99 C100 1.400(10) . ?
C99 C110 1.464(10) . ?
C100 H100 0.9300 . ?
C100 C101 1.390(10) . ?
C101 C102 1.546(9) . ?
C102 C103 1.513(9) . ?
C102 C108 1.513(10) . ?
C102 C109 1.520(11) . ?
C103 C104 1.394(9) . ?
C103 C133 1.406(10) . ?
C104 H104 0.9300 . ?
C104 C105 1.402(10) . ?
C105 C106 1.418(10) . ?
C105 C117 1.485(9) . ?
C106 H106 0.9300 . ?
C106 C132 1.367(10) . ?
C108 H10A 0.9600 . ?
C108 H10B 0.9600 . ?
C108 H10C 0.9600 . ?
C109 H10D 0.9600 . ?
C109 H10E 0.9600 . ?
C109 H10F 0.9600 . ?
C110 C111 1.399(11) . ?
C110 C115 1.405(11) . ?
C111 H111 0.9300 . ?
C111 C112 1.387(11) . ?
C112 H112 0.9300 . ?
C112 C113 1.384(12) . ?
C113 C114 1.405(11) . ?
C113 C116 1.453(11) . ?
C114 H114 0.9300 . ?
C114 C115 1.363(10) . ?
C115 H115 0.9300 . ?
C116 H116 0.9300 . ?
C117 C118 1.383(10) . ?
C117 C122 1.435(10) . ?
C118 H118 0.9300 . ?
C118 C119 1.380(10) . ?
C119 H119 0.9300 . ?
C119 C120 1.388(12) . ?
C120 C121 1.369(12) . ?
C120 C123 1.474(11) . ?
C121 H121 0.9300 . ?
C121 C122 1.388(10) . ?
C122 H122 0.9300 . ?
C123 H123 0.9300 . ?
C124 H12E 0.9700 . ?
C124 H12F 0.9700 . ?
C124 C125 1.526(10) . ?
C125 H12G 0.9700 . ?
C125 H12H 0.9700 . ?
C125 C126 1.528(9) . ?
C126 H12I 0.9700 . ?
C126 H12J 0.9700 . ?
C126 C127 1.471(11) . ?
C127 H12K 0.9600 . ?
C127 H12L 0.9600 . ?
C127 H12M 0.9600 . ?
C132 H132 0.9300 . ?
C132 C133 1.399(9) . ?

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
C1 N1 C30 119.9(6) . . ?
C13 N1 C1 119.7(6) . . ?
C13 N1 C30 119.6(6) . . ?
N1 C1 C2 119.0(6) . . ?
C6 C1 N1 121.6(6) . . ?
C6 C1 C2 119.4(7) . . ?
C1 C2 H2 120.4 . . ?
C3 C2 C1 119.1(7) . . ?
C3 C2 H2 120.4 . . ?
C2 C3 H3 118.5 . . ?
C4 C3 C2 123.0(7) . . ?
C4 C3 H3 118.5 . . ?
C3 C4 C5 115.9(7) . . ?
C3 C4 C16 121.6(7) . . ?
C5 C4 C16 122.6(6) . . ?
C4 C5 H5 118.4 . . ?
C6 C5 C4 123.3(7) . . ?
C6 C5 H5 118.4 . . ?
C1 C6 C5 119.1(6) . . ?
C1 C6 C7 119.7(7) . . ?
C5 C6 C7 120.7(6) . . ?
C6 C7 C8 110.9(6) . . ?
C6 C7 C14 112.3(6) . . ?
C6 C7 C15 107.8(6) . . ?
C8 C7 C15 106.4(6) . . ?
C14 C7 C8 111.5(6) . . ?
C14 C7 C15 107.8(6) . . ?
C9 C8 C7 122.1(6) . . ?
C9 C8 C13 118.4(7) . . ?
C13 C8 C7 119.3(6) . . ?
C8 C9 H9 117.8 . . ?
C8 C9 C10 124.5(7) . . ?
C10 C9 H9 117.8 . . ?
C9 C10 C23 120.9(7) . . ?
C11 C10 C9 116.1(7) . . ?
C11 C10 C23 122.8(7) . . ?
C10 C11 H11 118.8 . . ?
C10 C11 C12 122.4(7) . . ?
C12 C11 H11 118.8 . . ?
C11 C12 H12 119.7 . . ?
C11 C12 C13 120.7(7) . . ?
C13 C12 H12 119.7 . . ?
N1 C13 C8 120.3(7) . . ?
N1 C13 C12 121.8(6) . . ?
C12 C13 C8 117.8(6) . . ?
C7 C14 H14A 109.5 . . ?
C7 C14 H14B 109.5 . . ?
C7 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C7 C15 H15A 109.5 . . ?
C7 C15 H15B 109.5 . . ?
C7 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 C4 119.5(7) . . ?
C21 C16 C4 122.3(7) . . ?
C21 C16 C17 118.2(7) . . ?
C16 C17 H17 119.3 . . ?
C18 C17 C16 121.4(8) . . ?
C18 C17 H17 119.3 . . ?
C17 C18 H18 119.8 . . ?
C17 C18 C19 120.4(7) . . ?
C19 C18 H18 119.8 . . ?
C18 C19 C22 121.2(8) . . ?
C20 C19 C18 118.4(8) . . ?
C20 C19 C22 120.4(8) . . ?
C19 C20 H20 118.9 . . ?
C19 C20 C21 122.1(8) . . ?
C21 C20 H20 119.0 . . ?
C16 C21 C20 119.3(8) . . ?
C16 C21 H21 120.3 . . ?
C20 C21 H21 120.3 . . ?
O1 C22 C19 123.1(9) . . ?
O1 C22 H22 118.4 . . ?
C19 C22 H22 118.4 . . ?
C25 C23 C10 123.4(7) . . ?
C25 C23 C28 117.5(7) . . ?
C28 C23 C10 119.1(7) . . ?
C25 C24 H24 121.0 . . ?
C25 C24 C26 118.0(8) . . ?
C26 C24 H24 121.0 . . ?
C23 C25 C24 123.1(9) . . ?
C23 C25 H25 118.4 . . ?
C24 C25 H25 118.4 . . ?
C24 C26 C29 117.1(8) . . ?
C27 C26 C24 120.1(7) . . ?
C27 C26 C29 122.8(8) . . ?
C26 C27 H27 119.7 . . ?
C26 C27 C28 120.6(8) . . ?
C28 C27 H27 119.7 . . ?
C23 C28 H28 119.9 . . ?
C27 C28 C23 120.3(8) . . ?
C27 C28 H28 119.8 . . ?
O2 C29 C26 121.1(10) . . ?
O2 C29 H29 119.5 . . ?
C26 C29 H29 119.5 . . ?
N1 C30 H30A 108.4 . . ?
N1 C30 H30B 108.4 . . ?
N1 C30 C31 115.7(7) . . ?
H30A C30 H30B 107.4 . . ?
C31 C30 H30A 108.4 . . ?
C31 C30 H30B 108.4 . . ?
C30 C31 H31A 109.0 . . ?
C30 C31 H31B 109.0 . . ?
C30 C31 C32 112.7(7) . . ?
H31A C31 H31B 107.8 . . ?
C32 C31 H31A 109.0 . . ?
C32 C31 H31B 109.0 . . ?
C31 C32 H32A 109.3 . . ?
C31 C32 H32B 109.3 . . ?
H32A C32 H32B 108.0 . . ?
C33 C32 C31 111.6(6) . . ?
C33 C32 H32A 109.3 . . ?
C33 C32 H32B 109.3 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C34 N2 C63 119.7(6) . . ?
C46 N2 C34 121.1(6) . . ?
C46 N2 C63 118.6(6) . . ?
N2 C34 C35 119.9(7) . . ?
C39 C34 N2 120.6(6) . . ?
C39 C34 C35 119.5(7) . . ?
C34 C35 H35 120.1 . . ?
C36 C35 C34 119.9(7) . . ?
C36 C35 H35 120.1 . . ?
C35 C36 H36 118.8 . . ?
C35 C36 C37 122.3(7) . . ?
C37 C36 H36 118.8 . . ?
C36 C37 C38 117.2(7) . . ?
C36 C37 C49 121.9(6) . . ?
C38 C37 C49 121.0(6) . . ?
C37 C38 H38 118.9 . . ?
C37 C38 C39 122.2(7) . . ?
C39 C38 H38 118.9 . . ?
C34 C39 C38 118.7(6) . . ?
C34 C39 C40 121.1(7) . . ?
C38 C39 C40 119.7(6) . . ?
C39 C40 C41 110.2(6) . . ?
C39 C40 C47 108.1(6) . . ?
C39 C40 C48 112.1(6) . . ?
C41 C40 C47 106.7(6) . . ?
C41 C40 C48 111.7(6) . . ?
C48 C40 C47 107.9(6) . . ?
C42 C41 C40 121.7(6) . . ?
C42 C41 C46 118.1(6) . . ?
C46 C41 C40 119.9(6) . . ?
C41 C42 H42 118.4 . . ?
C41 C42 C43 123.2(7) . . ?
C43 C42 H42 118.4 . . ?
C42 C43 C56 121.1(6) . . ?
C44 C43 C42 117.1(6) . . ?
C44 C43 C56 121.9(7) . . ?
C43 C44 H44 119.1 . . ?
C43 C44 C45 121.8(7) . . ?
C45 C44 H44 119.1 . . ?
C44 C45 H45 119.3 . . ?
C46 C45 C44 121.4(7) . . ?
C46 C45 H45 119.3 . . ?
N2 C46 C41 119.2(6) . . ?
N2 C46 C45 122.5(6) . . ?
C45 C46 C41 118.4(6) . . ?
C40 C47 H47A 109.5 . . ?
C40 C47 H47B 109.5 . . ?
C40 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C40 C48 H48A 109.5 . . ?
C40 C48 H48B 109.5 . . ?
C40 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C50 C49 C37 121.2(7) . . ?
C50 C49 C54 118.6(7) . . ?
C54 C49 C37 120.2(7) . . ?
C49 C50 H50 120.1 . . ?
C49 C50 C51 119.9(7) . . ?
C51 C50 H50 120.1 . . ?
C50 C51 H51 119.5 . . ?
C52 C51 C50 121.1(7) . . ?
C52 C51 H51 119.5 . . ?
C51 C52 C53 118.7(7) . . ?
C51 C52 C55 120.6(8) . . ?
C53 C52 C55 120.6(7) . . ?
C52 C53 H53 119.3 . . ?
C54 C53 C52 121.5(7) . . ?
C54 C53 H53 119.3 . . ?
C49 C54 H54 119.9 . . ?
C53 C54 C49 120.1(7) . . ?
C53 C54 H54 119.9 . . ?
O4 C55 C52 124.3(9) . . ?
O4 C55 H55 117.9 . . ?
C52 C55 H55 117.9 . . ?
C57 C56 C43 122.4(7) . . ?
C57 C56 C61 117.3(7) . . ?
C61 C56 C43 120.3(7) . . ?
C56 C57 H57 119.5 . . ?
C56 C57 C58 121.0(8) . . ?
C58 C57 H57 119.5 . . ?
C57 C58 H58 119.6 . . ?
C57 C58 C59 120.8(8) . . ?
C59 C58 H58 119.6 . . ?
C58 C59 C62 119.5(8) . . ?
C60 C59 C58 119.1(7) . . ?
C60 C59 C62 121.3(8) . . ?
C59 C60 H60 120.0 . . ?
C59 C60 C61 120.0(8) . . ?
C61 C60 H60 120.0 . . ?
C56 C61 H61 119.2 . . ?
C60 C61 C56 121.6(8) . . ?
C60 C61 H61 119.2 . . ?
O3 C62 C59 121.1(9) . . ?
O3 C62 H62 119.5 . . ?
C59 C62 H62 119.5 . . ?
N2 C63 H63A 108.4 . . ?
N2 C63 H63B 108.4 . . ?
N2 C63 C64 115.7(7) . . ?
H63A C63 H63B 107.4 . . ?
C64 C63 H63A 108.4 . . ?
C64 C63 H63B 108.4 . . ?
C63 C64 H64A 108.8 . . ?
C63 C64 H64B 108.8 . . ?
C63 C64 C65 113.9(7) . . ?
H64A C64 H64B 107.7 . . ?
C65 C64 H64A 108.8 . . ?
C65 C64 H64B 108.8 . . ?
C64 C65 H65A 109.2 . . ?
C64 C65 H65B 109.2 . . ?
H65A C65 H65B 107.9 . . ?
C66 C65 C64 112.2(9) . . ?
C66 C65 H65A 109.2 . . ?
C66 C65 H65B 109.2 . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
C65 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C67 N3 C129 120.2(6) . . ?
C79 N3 C67 120.5(6) . . ?
C79 N3 C129 118.9(6) . . ?
N3 C67 C68 120.0(6) . . ?
N3 C67 C72 120.9(6) . . ?
C72 C67 C68 119.1(6) . . ?
C67 C68 H68 119.0 . . ?
C69 C68 C67 122.1(7) . . ?
C69 C68 H68 119.0 . . ?
C68 C69 H69 119.4 . . ?
C68 C69 C70 121.1(7) . . ?
C70 C69 H69 119.4 . . ?
C69 C70 C82 120.4(7) . . ?
C71 C70 C69 115.3(7) . . ?
C71 C70 C82 124.3(7) . . ?
C70 C71 H71 117.5 . . ?
C72 C71 C70 124.9(7) . . ?
C72 C71 H71 117.5 . . ?
C67 C72 C73 120.2(6) . . ?
C71 C72 C67 117.3(7) . . ?
C71 C72 C73 122.1(6) . . ?
C72 C73 C74 110.6(6) . . ?
C72 C73 C81 110.7(6) . . ?
C74 C73 C81 110.2(6) . . ?
C80 C73 C72 108.6(6) . . ?
C80 C73 C74 107.0(6) . . ?
C80 C73 C81 109.5(6) . . ?
C75 C74 C73 122.0(6) . . ?
C75 C74 C79 117.7(6) . . ?
C79 C74 C73 120.2(6) . . ?
C74 C75 H75 118.2 . . ?
C74 C75 C76 123.6(7) . . ?
C76 C75 H75 118.2 . . ?
C75 C76 C77 117.3(7) . . ?
C75 C76 C89 122.2(7) . . ?
C77 C76 C89 120.4(7) . . ?
C76 C77 H77 120.0 . . ?
C78 C77 C76 119.9(7) . . ?
C78 C77 H77 120.0 . . ?
C77 C78 H78 118.5 . . ?
C77 C78 C79 123.0(7) . . ?
C79 C78 H78 118.5 . . ?
N3 C79 C74 119.6(6) . . ?
C78 C79 N3 121.9(7) . . ?
C78 C79 C74 118.5(7) . . ?
C73 C80 H80A 109.5 . . ?
C73 C80 H80B 109.5 . . ?
C73 C80 H80C 109.5 . . ?
H80A C80 H80B 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C73 C81 H81A 109.5 . . ?
C73 C81 H81B 109.5 . . ?
C73 C81 H81C 109.5 . . ?
H81A C81 H81B 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C83 C82 C70 122.2(7) . . ?
C83 C82 C87 117.7(7) . . ?
C87 C82 C70 120.0(7) . . ?
C82 C83 H83 119.7 . . ?
C84 C83 C82 120.6(8) . . ?
C84 C83 H83 119.7 . . ?
C83 C84 H84 119.1 . . ?
C83 C84 C85 121.8(8) . . ?
C85 C84 H84 119.1 . . ?
C84 C85 C88 119.7(8) . . ?
C86 C85 C84 118.1(7) . . ?
C86 C85 C88 122.0(8) . . ?
C85 C86 H86 119.7 . . ?
C87 C86 C85 120.7(8) . . ?
C87 C86 H86 119.7 . . ?
C82 C87 H87 119.5 . . ?
C86 C87 C82 121.1(7) . . ?
C86 C87 H87 119.5 . . ?
O5 C88 C85 127.2(10) . . ?
O5 C88 H88 116.4 . . ?
C85 C88 H88 116.4 . . ?
C90 C89 C76 120.8(7) . . ?
C90 C89 C94 116.2(7) . . ?
C94 C89 C76 123.0(7) . . ?
C89 C90 H90 119.1 . . ?
C91 C90 C89 121.7(8) . . ?
C91 C90 H90 119.1 . . ?
C90 C91 H91 119.5 . . ?
C90 C91 C92 121.0(7) . . ?
C92 C91 H91 119.5 . . ?
C91 C92 C93 118.4(7) . . ?
C91 C92 C95 121.8(7) . . ?
C93 C92 C95 119.8(8) . . ?
C92 C93 H93 120.4 . . ?
C94 C93 C92 119.1(8) . . ?
C94 C93 H93 120.4 . . ?
C89 C94 H94 118.3 . . ?
C93 C94 C89 123.4(7) . . ?
C93 C94 H94 118.3 . . ?
O6 C95 C92 125.0(8) . . ?
O6 C95 H95 117.5 . . ?
C92 C95 H95 117.5 . . ?
H12A C128 H12B 108.1 . . ?
C129 C128 H12A 109.5 . . ?
C129 C128 H12B 109.5 . . ?
C130 C128 H12A 109.6 . . ?
C130 C128 H12B 109.5 . . ?
C130 C128 C129 110.5(6) . . ?
N3 C129 C128 114.0(7) . . ?
N3 C129 H12C 108.8 . . ?
N3 C129 H12D 108.8 . . ?
C128 C129 H12C 108.8 . . ?
C128 C129 H12D 108.8 . . ?
H12C C129 H12D 107.7 . . ?
C128 C130 H13A 108.9 . . ?
C128 C130 H13B 108.9 . . ?
H13A C130 H13B 107.7 . . ?
C131 C130 C128 113.6(6) . . ?
C131 C130 H13A 108.9 . . ?
C131 C130 H13B 108.9 . . ?
C130 C131 H13C 109.5 . . ?
C130 C131 H13D 109.5 . . ?
C130 C131 H13E 109.5 . . ?
H13C C131 H13D 109.5 . . ?
H13C C131 H13E 109.5 . . ?
H13D C131 H13E 109.5 . . ?
C96 N4 C124 119.3(5) . . ?
C96 N4 C133 120.4(6) . . ?
C133 N4 C124 119.6(6) . . ?
N4 C96 C97 122.1(6) . . ?
N4 C96 C101 119.6(6) . . ?
C97 C96 C101 118.3(6) . . ?
C96 C97 H97 118.7 . . ?
C98 C97 C96 122.6(7) . . ?
C98 C97 H97 118.7 . . ?
C97 C98 H98 119.5 . . ?
C97 C98 C99 121.0(7) . . ?
C99 C98 H98 119.5 . . ?
C98 C99 C100 117.2(7) . . ?
C98 C99 C110 120.9(6) . . ?
C100 C99 C110 121.8(7) . . ?
C99 C100 H100 118.1 . . ?
C101 C100 C99 123.7(7) . . ?
C101 C100 H100 118.1 . . ?
C96 C101 C102 119.9(6) . . ?
C100 C101 C96 117.1(6) . . ?
C100 C101 C102 122.6(6) . . ?
C103 C102 C101 109.7(6) . . ?
C103 C102 C109 111.4(6) . . ?
C108 C102 C101 108.2(6) . . ?
C108 C102 C103 108.4(6) . . ?
C108 C102 C109 108.9(6) . . ?
C109 C102 C101 110.2(6) . . ?
C104 C103 C102 120.8(6) . . ?
C104 C103 C133 117.6(7) . . ?
C133 C103 C102 120.9(6) . . ?
C103 C104 H104 118.4 . . ?
C103 C104 C105 123.2(7) . . ?
C105 C104 H104 118.4 . . ?
C104 C105 C106 117.3(6) . . ?
C104 C105 C117 122.5(6) . . ?
C106 C105 C117 120.1(6) . . ?
C105 C106 H106 119.9 . . ?
C132 C106 C105 120.1(7) . . ?
C132 C106 H106 119.9 . . ?
C102 C108 H10A 109.5 . . ?
C102 C108 H10B 109.5 . . ?
C102 C108 H10C 109.5 . . ?
H10A C108 H10B 109.5 . . ?
H10A C108 H10C 109.5 . . ?
H10B C108 H10C 109.5 . . ?
C102 C109 H10D 109.5 . . ?
C102 C109 H10E 109.5 . . ?
C102 C109 H10F 109.5 . . ?
H10D C109 H10E 109.5 . . ?
H10D C109 H10F 109.5 . . ?
H10E C109 H10F 109.5 . . ?
C111 C110 C99 121.0(7) . . ?
C111 C110 C115 115.8(7) . . ?
C115 C110 C99 123.2(7) . . ?
C110 C111 H111 118.9 . . ?
C112 C111 C110 122.1(8) . . ?
C112 C111 H111 118.9 . . ?
C111 C112 H112 119.8 . . ?
C113 C112 C111 120.4(8) . . ?
C113 C112 H112 119.8 . . ?
C112 C113 C114 118.6(7) . . ?
C112 C113 C116 120.2(8) . . ?
C114 C113 C116 121.2(8) . . ?
C113 C114 H114 120.0 . . ?
C115 C114 C113 120.0(8) . . ?
C115 C114 H114 120.0 . . ?
C110 C115 H115 118.5 . . ?
C114 C115 C110 123.0(7) . . ?
C114 C115 H115 118.5 . . ?
O7 C116 C113 126.9(9) . . ?
O7 C116 H116 116.5 . . ?
C113 C116 H116 116.5 . . ?
C118 C117 C105 122.7(7) . . ?
C118 C117 C122 117.4(7) . . ?
C122 C117 C105 119.8(6) . . ?
C117 C118 H118 119.4 . . ?
C119 C118 C117 121.2(8) . . ?
C119 C118 H118 119.4 . . ?
C118 C119 H119 119.3 . . ?
C118 C119 C120 121.4(8) . . ?
C120 C119 H119 119.3 . . ?
C119 C120 C123 121.0(9) . . ?
C121 C120 C119 118.5(7) . . ?
C121 C120 C123 120.4(9) . . ?
C120 C121 H121 119.2 . . ?
C120 C121 C122 121.5(8) . . ?
C122 C121 H121 119.3 . . ?
C117 C122 H122 120.1 . . ?
C121 C122 C117 119.7(7) . . ?
C121 C122 H122 120.1 . . ?
O8 C123 C120 125.7(10) . . ?
O8 C123 H123 117.2 . . ?
C120 C123 H123 117.2 . . ?
N4 C124 H12E 108.9 . . ?
N4 C124 H12F 108.9 . . ?
N4 C124 C125 113.5(6) . . ?
H12E C124 H12F 107.7 . . ?
C125 C124 H12E 108.9 . . ?
C125 C124 H12F 108.9 . . ?
C124 C125 H12G 109.7 . . ?
C124 C125 H12H 109.7 . . ?
C124 C125 C126 109.6(6) . . ?
H12G C125 H12H 108.2 . . ?
C126 C125 H12G 109.7 . . ?
C126 C125 H12H 109.7 . . ?
C125 C126 H12I 109.3 . . ?
C125 C126 H12J 109.3 . . ?
H12I C126 H12J 107.9 . . ?
C127 C126 C125 111.7(6) . . ?
C127 C126 H12I 109.3 . . ?
C127 C126 H12J 109.3 . . ?
C126 C127 H12K 109.5 . . ?
C126 C127 H12L 109.5 . . ?
C126 C127 H12M 109.5 . . ?
H12K C127 H12L 109.5 . . ?
H12K C127 H12M 109.5 . . ?
H12L C127 H12M 109.5 . . ?
C106 C132 H132 119.1 . . ?
C106 C132 C133 121.7(7) . . ?
C133 C132 H132 119.1 . . ?
C103 C133 N4 120.3(6) . . ?
C132 C133 N4 119.8(6) . . ?
C132 C133 C103 119.9(6) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C1 C2 C3 -176.2(8) . . . . ?
N1 C1 C6 C5 174.1(7) . . . . ?
N1 C1 C6 C7 1.6(11) . . . . ?
N1 C30 C31 C32 176.2(6) . . . . ?
C1 N1 C13 C8 -20.1(10) . . . . ?
C1 N1 C13 C12 162.8(7) . . . . ?
C1 N1 C30 C31 -84.4(9) . . . . ?
C1 C2 C3 C4 1.9(12) . . . . ?
C1 C6 C7 C8 -23.9(10) . . . . ?
C1 C6 C7 C14 -149.3(7) . . . . ?
C1 C6 C7 C15 92.2(8) . . . . ?
C2 C1 C6 C5 -4.4(11) . . . . ?
C2 C1 C6 C7 -176.9(7) . . . . ?
C2 C3 C4 C5 -3.7(12) . . . . ?
C2 C3 C4 C16 175.9(8) . . . . ?
C3 C4 C5 C6 1.6(12) . . . . ?
C3 C4 C16 C17 -31.9(11) . . . . ?
C3 C4 C16 C21 144.9(8) . . . . ?
C4 C5 C6 C1 2.4(12) . . . . ?
C4 C5 C6 C7 174.9(7) . . . . ?
C4 C16 C17 C18 177.7(7) . . . . ?
C4 C16 C21 C20 179.6(7) . . . . ?
C5 C4 C16 C17 147.7(8) . . . . ?
C5 C4 C16 C21 -35.5(11) . . . . ?
C5 C6 C7 C8 163.7(7) . . . . ?
C5 C6 C7 C14 38.3(9) . . . . ?
C5 C6 C7 C15 -80.3(9) . . . . ?
C6 C1 C2 C3 2.3(12) . . . . ?
C6 C7 C8 C9 -160.3(7) . . . . ?
C6 C7 C8 C13 25.6(9) . . . . ?
C7 C8 C9 C10 -170.6(7) . . . . ?
C7 C8 C13 N1 -5.0(10) . . . . ?
C7 C8 C13 C12 172.2(7) . . . . ?
C8 C9 C10 C11 -4.3(11) . . . . ?
C8 C9 C10 C23 -179.6(7) . . . . ?
C9 C8 C13 N1 -179.3(7) . . . . ?
C9 C8 C13 C12 -2.1(10) . . . . ?
C9 C10 C11 C12 3.7(12) . . . . ?
C9 C10 C23 C25 22.5(11) . . . . ?
C9 C10 C23 C28 -158.6(7) . . . . ?
C10 C11 C12 C13 -2.6(12) . . . . ?
C10 C23 C25 C24 -176.0(7) . . . . ?
C10 C23 C28 C27 -178.5(7) . . . . ?
C11 C10 C23 C25 -152.4(8) . . . . ?
C11 C10 C23 C28 26.4(11) . . . . ?
C11 C12 C13 N1 178.9(7) . . . . ?
C11 C12 C13 C8 1.7(11) . . . . ?
C13 N1 C1 C2 -159.3(7) . . . . ?
C13 N1 C1 C6 22.2(11) . . . . ?
C13 N1 C30 C31 85.2(9) . . . . ?
C13 C8 C9 C10 3.6(11) . . . . ?
C14 C7 C8 C9 -34.4(9) . . . . ?
C14 C7 C8 C13 151.4(7) . . . . ?
C15 C7 C8 C9 82.8(8) . . . . ?
C15 C7 C8 C13 -91.4(7) . . . . ?
C16 C4 C5 C6 -178.1(7) . . . . ?
C16 C17 C18 C19 1.0(12) . . . . ?
C17 C16 C21 C20 -3.5(11) . . . . ?
C17 C18 C19 C20 0.0(12) . . . . ?
C17 C18 C19 C22 -178.7(8) . . . . ?
C18 C19 C20 C21 -2.9(12) . . . . ?
C18 C19 C22 O1 4.0(13) . . . . ?
C19 C20 C21 C16 4.7(12) . . . . ?
C20 C19 C22 O1 -174.7(8) . . . . ?
C21 C16 C17 C18 0.8(12) . . . . ?
C22 C19 C20 C21 175.8(8) . . . . ?
C23 C10 C11 C12 178.9(7) . . . . ?
C24 C26 C27 C28 1.6(12) . . . . ?
C24 C26 C29 O2 179.8(9) . . . . ?
C25 C23 C28 C27 0.4(11) . . . . ?
C25 C24 C26 C27 3.7(11) . . . . ?
C25 C24 C26 C29 -178.7(7) . . . . ?
C26 C24 C25 C23 -7.2(12) . . . . ?
C26 C27 C28 C23 -3.7(12) . . . . ?
C27 C26 C29 O2 -2.6(13) . . . . ?
C28 C23 C25 C24 5.1(11) . . . . ?
C29 C26 C27 C28 -175.9(8) . . . . ?
C30 N1 C1 C2 10.3(11) . . . . ?
C30 N1 C1 C6 -168.2(7) . . . . ?
C30 N1 C13 C8 170.3(7) . . . . ?
C30 N1 C13 C12 -6.8(11) . . . . ?
C30 C31 C32 C33 67.9(8) . . . . ?
N2 C34 C35 C36 -176.3(8) . . . . ?
N2 C34 C39 C38 175.2(7) . . . . ?
N2 C34 C39 C40 3.1(11) . . . . ?
N2 C63 C64 C65 -170.2(6) . . . . ?
C34 N2 C46 C41 -16.9(10) . . . . ?
C34 N2 C46 C45 163.5(7) . . . . ?
C34 N2 C63 C64 -88.1(8) . . . . ?
C34 C35 C36 C37 0.2(13) . . . . ?
C34 C39 C40 C41 -24.3(10) . . . . ?
C34 C39 C40 C47 91.9(8) . . . . ?
C34 C39 C40 C48 -149.4(7) . . . . ?
C35 C34 C39 C38 -5.3(11) . . . . ?
C35 C34 C39 C40 -177.5(7) . . . . ?
C35 C36 C37 C38 -3.2(12) . . . . ?
C35 C36 C37 C49 176.0(7) . . . . ?
C36 C37 C38 C39 2.0(11) . . . . ?
C36 C37 C49 C50 148.6(8) . . . . ?
C36 C37 C49 C54 -29.8(11) . . . . ?
C37 C38 C39 C34 2.3(11) . . . . ?
C37 C38 C39 C40 174.6(7) . . . . ?
C37 C49 C50 C51 178.0(7) . . . . ?
C37 C49 C54 C53 178.9(7) . . . . ?
C38 C37 C49 C50 -32.3(11) . . . . ?
C38 C37 C49 C54 149.4(8) . . . . ?
C38 C39 C40 C41 163.6(6) . . . . ?
C38 C39 C40 C47 -80.2(8) . . . . ?
C38 C39 C40 C48 38.5(9) . . . . ?
C39 C34 C35 C36 4.2(12) . . . . ?
C39 C40 C41 C42 -159.4(6) . . . . ?
C39 C40 C41 C46 26.5(9) . . . . ?
C40 C41 C42 C43 -171.1(6) . . . . ?
C40 C41 C46 N2 -7.6(10) . . . . ?
C40 C41 C46 C45 172.0(7) . . . . ?
C41 C42 C43 C44 -2.2(10) . . . . ?
C41 C42 C43 C56 179.2(7) . . . . ?
C42 C41 C46 N2 178.1(6) . . . . ?
C42 C41 C46 C45 -2.3(10) . . . . ?
C42 C43 C44 C45 0.5(11) . . . . ?
C42 C43 C56 C57 22.7(10) . . . . ?
C42 C43 C56 C61 -159.2(7) . . . . ?
C43 C44 C45 C46 0.1(13) . . . . ?
C43 C56 C57 C58 -176.6(7) . . . . ?
C43 C56 C61 C60 -179.7(7) . . . . ?
C44 C43 C56 C57 -155.8(7) . . . . ?
C44 C43 C56 C61 22.2(10) . . . . ?
C44 C45 C46 N2 -179.6(7) . . . . ?
C44 C45 C46 C41 0.8(12) . . . . ?
C46 N2 C34 C35 -159.8(7) . . . . ?
C46 N2 C34 C39 19.6(11) . . . . ?
C46 N2 C63 C64 82.4(8) . . . . ?
C46 C41 C42 C43 3.1(10) . . . . ?
C47 C40 C41 C42 83.6(8) . . . . ?
C47 C40 C41 C46 -90.6(7) . . . . ?
C48 C40 C41 C42 -34.1(9) . . . . ?
C48 C40 C41 C46 151.8(6) . . . . ?
C49 C37 C38 C39 -177.2(7) . . . . ?
C49 C50 C51 C52 3.9(12) . . . . ?
C50 C49 C54 C53 0.5(11) . . . . ?
C50 C51 C52 C53 -0.8(12) . . . . ?
C50 C51 C52 C55 179.0(7) . . . . ?
C51 C52 C53 C54 -2.4(12) . . . . ?
C51 C52 C55 O4 -176.5(8) . . . . ?
C52 C53 C54 C49 2.6(12) . . . . ?
C53 C52 C55 O4 3.3(13) . . . . ?
C54 C49 C50 C51 -3.6(11) . . . . ?
C55 C52 C53 C54 177.8(8) . . . . ?
C56 C43 C44 C45 179.1(7) . . . . ?
C56 C57 C58 C59 -5.1(12) . . . . ?
C57 C56 C61 C60 -1.6(11) . . . . ?
C57 C58 C59 C60 1.0(12) . . . . ?
C57 C58 C59 C62 178.9(7) . . . . ?
C58 C59 C60 C61 2.7(11) . . . . ?
C58 C59 C62 O3 -178.0(9) . . . . ?
C59 C60 C61 C56 -2.4(12) . . . . ?
C60 C59 C62 O3 -0.1(13) . . . . ?
C61 C56 C57 C58 5.3(10) . . . . ?
C62 C59 C60 C61 -175.2(8) . . . . ?
C63 N2 C34 C35 10.4(10) . . . . ?
C63 N2 C34 C39 -170.2(7) . . . . ?
C63 N2 C46 C41 172.8(7) . . . . ?
C63 N2 C46 C45 -6.8(11) . . . . ?
C63 C64 C65 C66 -78.7(10) . . . . ?
N3 C67 C68 C69 178.4(8) . . . . ?
N3 C67 C72 C71 -177.7(7) . . . . ?
N3 C67 C72 C73 9.8(11) . . . . ?
C67 N3 C79 C74 -19.5(10) . . . . ?
C67 N3 C79 C78 162.2(7) . . . . ?
C67 N3 C129 C128 -82.6(8) . . . . ?
C67 C68 C69 C70 -2.0(13) . . . . ?
C67 C72 C73 C74 -27.5(10) . . . . ?
C67 C72 C73 C80 89.7(8) . . . . ?
C67 C72 C73 C81 -150.1(7) . . . . ?
C68 C67 C72 C71 1.9(11) . . . . ?
C68 C67 C72 C73 -170.7(7) . . . . ?
C68 C69 C70 C71 4.1(11) . . . . ?
C68 C69 C70 C82 -178.8(7) . . . . ?
C69 C70 C71 C72 -3.3(12) . . . . ?
C69 C70 C82 C83 -20.4(11) . . . . ?
C69 C70 C82 C87 161.9(7) . . . . ?
C70 C71 C72 C67 0.4(12) . . . . ?
C70 C71 C72 C73 172.9(7) . . . . ?
C70 C82 C83 C84 -177.9(7) . . . . ?
C70 C82 C87 C86 180.0(7) . . . . ?
C71 C70 C82 C83 156.4(8) . . . . ?
C71 C70 C82 C87 -21.3(11) . . . . ?
C71 C72 C73 C74 160.2(7) . . . . ?
C71 C72 C73 C80 -82.5(9) . . . . ?
C71 C72 C73 C81 37.7(10) . . . . ?
C72 C67 C68 C69 -1.1(12) . . . . ?
C72 C73 C74 C75 -161.6(7) . . . . ?
C72 C73 C74 C79 23.5(10) . . . . ?
C73 C74 C75 C76 -174.0(7) . . . . ?
C73 C74 C79 N3 -1.5(11) . . . . ?
C73 C74 C79 C78 176.9(7) . . . . ?
C74 C75 C76 C77 -2.2(11) . . . . ?
C74 C75 C76 C89 174.5(7) . . . . ?
C75 C74 C79 N3 -176.6(7) . . . . ?
C75 C74 C79 C78 1.8(11) . . . . ?
C75 C76 C77 C78 0.4(11) . . . . ?
C75 C76 C89 C90 -148.7(8) . . . . ?
C75 C76 C89 C94 28.3(11) . . . . ?
C76 C77 C78 C79 2.5(12) . . . . ?
C76 C89 C90 C91 178.1(7) . . . . ?
C76 C89 C94 C93 178.9(7) . . . . ?
C77 C76 C89 C90 27.9(11) . . . . ?
C77 C76 C89 C94 -155.2(7) . . . . ?
C77 C78 C79 N3 174.8(7) . . . . ?
C77 C78 C79 C74 -3.6(12) . . . . ?
C79 N3 C67 C68 -164.0(7) . . . . ?
C79 N3 C67 C72 15.5(10) . . . . ?
C79 N3 C129 C128 90.1(8) . . . . ?
C79 C74 C75 C76 1.1(11) . . . . ?
C80 C73 C74 C75 80.2(9) . . . . ?
C80 C73 C74 C79 -94.7(8) . . . . ?
C81 C73 C74 C75 -38.8(9) . . . . ?
C81 C73 C74 C79 146.3(7) . . . . ?
C82 C70 C71 C72 179.7(8) . . . . ?
C82 C83 C84 C85 0.2(12) . . . . ?
C83 C82 C87 C86 2.2(11) . . . . ?
C83 C84 C85 C86 -2.2(11) . . . . ?
C83 C84 C85 C88 -176.5(7) . . . . ?
C84 C85 C86 C87 4.2(11) . . . . ?
C84 C85 C88 O5 -5.0(14) . . . . ?
C85 C86 C87 C82 -4.3(11) . . . . ?
C86 C85 C88 O5 -179.1(9) . . . . ?
C87 C82 C83 C84 -0.2(11) . . . . ?
C88 C85 C86 C87 178.4(7) . . . . ?
C89 C76 C77 C78 -176.3(7) . . . . ?
C89 C90 C91 C92 1.6(12) . . . . ?
C90 C89 C94 C93 -4.0(11) . . . . ?
C90 C91 C92 C93 -1.3(12) . . . . ?
C90 C91 C92 C95 178.1(7) . . . . ?
C91 C92 C93 C94 -1.6(11) . . . . ?
C91 C92 C95 O6 -4.3(12) . . . . ?
C92 C93 C94 C89 4.3(12) . . . . ?
C93 C92 C95 O6 175.1(8) . . . . ?
C94 C89 C90 C91 0.9(11) . . . . ?
C95 C92 C93 C94 179.0(7) . . . . ?
C129 N3 C67 C68 8.6(10) . . . . ?
C129 N3 C67 C72 -171.9(7) . . . . ?
C129 N3 C79 C74 167.9(7) . . . . ?
C129 N3 C79 C78 -10.5(11) . . . . ?
C129 C128 C130 C131 70.6(8) . . . . ?
C130 C128 C129 N3 170.9(6) . . . . ?
N4 C96 C97 C98 176.5(7) . . . . ?
N4 C96 C101 C100 -176.9(7) . . . . ?
N4 C96 C101 C102 -3.4(10) . . . . ?
N4 C124 C125 C126 -173.2(6) . . . . ?
C96 N4 C124 C125 84.4(8) . . . . ?
C96 N4 C133 C103 17.0(10) . . . . ?
C96 N4 C133 C132 -163.3(7) . . . . ?
C96 C97 C98 C99 1.0(12) . . . . ?
C96 C101 C102 C103 26.1(9) . . . . ?
C96 C101 C102 C108 -92.0(7) . . . . ?
C96 C101 C102 C109 149.1(7) . . . . ?
C97 C96 C101 C100 2.1(10) . . . . ?
C97 C96 C101 C102 175.6(7) . . . . ?
C97 C98 C99 C100 0.7(11) . . . . ?
C97 C98 C99 C110 -176.8(7) . . . . ?
C98 C99 C100 C101 -1.0(11) . . . . ?
C98 C99 C110 C111 31.3(11) . . . . ?
C98 C99 C110 C115 -150.0(8) . . . . ?
C99 C100 C101 C96 -0.4(11) . . . . ?
C99 C100 C101 C102 -173.8(7) . . . . ?
C99 C110 C111 C112 -179.2(7) . . . . ?
C99 C110 C115 C114 178.3(7) . . . . ?
C100 C99 C110 C111 -146.1(8) . . . . ?
C100 C99 C110 C115 32.6(11) . . . . ?
C100 C101 C102 C103 -160.7(7) . . . . ?
C100 C101 C102 C108 81.2(9) . . . . ?
C100 C101 C102 C109 -37.7(9) . . . . ?
C101 C96 C97 C98 -2.4(11) . . . . ?
C101 C102 C103 C104 160.2(7) . . . . ?
C101 C102 C103 C133 -29.3(9) . . . . ?
C102 C103 C104 C105 171.6(7) . . . . ?
C102 C103 C133 N4 9.7(10) . . . . ?
C102 C103 C133 C132 -170.0(7) . . . . ?
C103 C104 C105 C106 -3.1(11) . . . . ?
C103 C104 C105 C117 -179.0(7) . . . . ?
C104 C103 C133 N4 -179.5(7) . . . . ?
C104 C103 C133 C132 0.7(11) . . . . ?
C104 C105 C106 C132 3.9(11) . . . . ?
C104 C105 C117 C118 153.2(8) . . . . ?
C104 C105 C117 C122 -23.6(10) . . . . ?
C105 C106 C132 C133 -2.6(12) . . . . ?
C105 C117 C118 C119 -176.5(7) . . . . ?
C105 C117 C122 C121 179.8(7) . . . . ?
C106 C105 C117 C118 -22.6(11) . . . . ?
C106 C105 C117 C122 160.6(7) . . . . ?
C106 C132 C133 N4 -179.6(7) . . . . ?
C106 C132 C133 C103 0.2(11) . . . . ?
C108 C102 C103 C104 -81.9(8) . . . . ?
C108 C102 C103 C133 88.6(8) . . . . ?
C109 C102 C103 C104 37.9(10) . . . . ?
C109 C102 C103 C133 -151.6(7) . . . . ?
C110 C99 C100 C101 176.5(7) . . . . ?
C110 C111 C112 C113 -0.1(12) . . . . ?
C111 C110 C115 C114 -3.0(11) . . . . ?
C111 C112 C113 C114 -1.0(11) . . . . ?
C111 C112 C113 C116 177.0(7) . . . . ?
C112 C113 C114 C115 0.2(11) . . . . ?
C112 C113 C116 O7 -7.5(13) . . . . ?
C113 C114 C115 C110 2.0(12) . . . . ?
C114 C113 C116 O7 170.4(8) . . . . ?
C115 C110 C111 C112 2.0(12) . . . . ?
C116 C113 C114 C115 -177.8(7) . . . . ?
C117 C105 C106 C132 180.0(7) . . . . ?
C117 C118 C119 C120 -0.5(12) . . . . ?
C118 C117 C122 C121 2.9(10) . . . . ?
C118 C119 C120 C121 -2.6(12) . . . . ?
C118 C119 C120 C123 -179.3(7) . . . . ?
C119 C120 C121 C122 5.9(12) . . . . ?
C119 C120 C123 O8 -11.8(14) . . . . ?
C120 C121 C122 C117 -6.2(11) . . . . ?
C121 C120 C123 O8 171.5(9) . . . . ?
C122 C117 C118 C119 0.3(11) . . . . ?
C123 C120 C121 C122 -177.4(7) . . . . ?
C124 N4 C96 C97 -9.3(10) . . . . ?
C124 N4 C96 C101 169.7(6) . . . . ?
C124 N4 C133 C103 -172.5(7) . . . . ?
C124 N4 C133 C132 7.3(10) . . . . ?
C124 C125 C126 C127 -70.9(8) . . . . ?
C133 N4 C96 C97 161.3(7) . . . . ?
C133 N4 C96 C101 -19.8(10) . . . . ?
C133 N4 C124 C125 -86.2(8) . . . . ?
C133 C103 C104 C105 0.8(11) . . . . ?

_olex2_date_sample_data_collection 2018-03-20
_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_xray_po
_database_code_depnum_ccdc_archive 'CCDC 1847380'
_audit_update_record             
;
2018-06-05 deposited with the CCDC.	2019-09-16 downloaded from the CCDC.
;
_audit_creation_date             2017-11-06
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C15 H12.5 N0.5 O1.5)'
_chemical_formula_sum            'C30 H25 N O3'
_chemical_formula_weight         447.51
_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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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      monoclinic
_space_group_IT_number           11
_space_group_name_H-M_alt        'P 1 21/m 1'
_space_group_name_Hall           '-P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, z'

_cell_length_a                   9.3553(5)
_cell_length_b                   25.1617(13)
_cell_length_c                   9.5973(5)
_cell_angle_alpha                90
_cell_angle_beta                 95.653(5)
_cell_angle_gamma                90
_cell_volume                     2248.2(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1477
_cell_measurement_temperature    173.00(10)
_cell_measurement_theta_max      27.2890
_cell_measurement_theta_min      3.8940
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.085
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.65548
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.322
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             944
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0399
_diffrn_reflns_av_unetI/netI     0.0622
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            10095
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.022
_diffrn_reflns_theta_min         3.304
_diffrn_ambient_temperature      173.00(10)
_diffrn_detector_area_resol_mean 16.0733
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -20.00   15.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.5055  -99.0000 -180.0000 35

#__ type_ start__ end____ width___ exp.time_
  2 omega   30.00   93.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -       22.7867   57.0000 -120.0000 63

#__ type_ start__ end____ width___ exp.time_
  3 omega   36.00   92.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -       22.7867   77.0000  -60.0000 56

#__ type_ start__ end____ width___ exp.time_
  4 omega   41.00   94.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -       22.7867 -178.0000 -120.0000 53

#__ type_ start__ end____ width___ exp.time_
  5 omega   38.00  102.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -       22.7867  178.0000  150.0000 64
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0652310000
_diffrn_orient_matrix_UB_12      -0.0127571000
_diffrn_orient_matrix_UB_13      -0.0120866000
_diffrn_orient_matrix_UB_21      0.0357066000
_diffrn_orient_matrix_UB_22      0.0248958000
_diffrn_orient_matrix_UB_23      0.0039976000
_diffrn_orient_matrix_UB_31      0.0164454000
_diffrn_orient_matrix_UB_32      -0.0034674000
_diffrn_orient_matrix_UB_33      0.0732004000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2737
_reflns_number_total             4524
_reflns_odcompleteness_completeness 99.66
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         0.372
_refine_diff_density_min         -0.237
_refine_diff_density_rms         0.061
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     348
_refine_ls_number_reflns         4524
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1184
_refine_ls_R_factor_gt           0.0730
_refine_ls_restrained_S_all      1.063
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0860P)²+0.8712P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1888
_refine_ls_wR_factor_ref         0.2220
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Others
 Fixed Sof: H14A(0.5) H14B(0.5) H15A(0.5) H15B(0.5) H16A(0.5) H16B(0.5)
 H24(0.78) H24A(0.22) H31A(0.5) H31B(0.5) H32A(0.5) H32B(0.5) H33A(0.5)
 H33B(0.5) O3(0.78) O3'(0.22)
3.a Secondary CH2 refined with riding coordinates:
 C14(H14A,H14B), C15(H15A,H15B), C16(H16A,H16B), C31(H31A,H31B), C32(H32A,
 H32B), C33(H33A,H33B)
3.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C6(H6), C7(H7), C9(H9), C12(H12), C13(H13), C19(H19),
 C20(H20), C22(H22), C23(H23), C24(H24), C24(H24A), C26(H26), C29(H29), C30(H30)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_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 0.6743(3) 0.36646(10) 0.1687(3) 0.0591(8) Uani 1 1 d . . . . .
O2 O 0.8235(3) 0.7500 0.3075(3) 0.0354(8) Uani 1 2 d S T P . .
N1 N 1.0340(3) 0.7500 0.5401(3) 0.0276(8) Uani 1 2 d S T P . .
C1 C 0.6976(3) 0.46017(12) 0.1841(3) 0.0275(7) Uani 1 1 d . . . . .
C2 C 0.6819(3) 0.50719(12) 0.1091(3) 0.0296(7) Uani 1 1 d . . . . .
H2 H 0.6416 0.5066 0.0165 0.035 Uiso 1 1 calc R . . . .
C3 C 0.7258(3) 0.55515(12) 0.1708(3) 0.0297(7) Uani 1 1 d . . . . .
H3 H 0.7149 0.5863 0.1187 0.036 Uiso 1 1 calc R . . . .
C4 C 0.7861(3) 0.55743(11) 0.3096(3) 0.0233(6) Uani 1 1 d . . . . .
C5 C 0.7946(3) 0.50949(11) 0.3857(3) 0.0267(7) Uani 1 1 d . . . . .
H5 H 0.8296 0.5100 0.4799 0.032 Uiso 1 1 calc R . . . .
C6 C 0.7523(3) 0.46194(12) 0.3238(3) 0.0285(7) Uani 1 1 d . . . . .
H6 H 0.7605 0.4307 0.3759 0.034 Uiso 1 1 calc R . . . .
C7 C 0.6563(3) 0.40937(13) 0.1148(3) 0.0376(8) Uani 1 1 d . . . . .
H7 H 0.6136 0.4106 0.0232 0.045 Uiso 1 1 calc R . . . .
C8 C 0.8452(3) 0.60723(11) 0.3726(3) 0.0244(6) Uani 1 1 d . . . . .
C9 C 0.8068(3) 0.65730(11) 0.3159(3) 0.0267(7) Uani 1 1 d . . . . .
H9 H 0.7382 0.6596 0.2391 0.032 Uiso 1 1 calc R . . . .
C10 C 0.8689(3) 0.70288(11) 0.3718(3) 0.0258(7) Uani 1 1 d . . . . .
C11 C 0.9725(3) 0.70222(11) 0.4883(3) 0.0245(7) Uani 1 1 d . . . . .
C12 C 1.0092(3) 0.65262(12) 0.5450(3) 0.0305(7) Uani 1 1 d . . . . .
H12 H 1.0769 0.6503 0.6225 0.037 Uiso 1 1 calc R . . . .
C13 C 0.9469(3) 0.60678(12) 0.4884(3) 0.0289(7) Uani 1 1 d . . . . .
H13 H 0.9741 0.5743 0.5292 0.035 Uiso 1 1 calc R . . . .
C14 C 1.1292(4) 0.7500 0.6704(4) 0.0338(11) Uani 1 2 d S T P . .
H14A H 1.1902 0.7812 0.6740 0.041 Uiso 0.5 1 calc R . . . .
H14B H 1.1902 0.7188 0.6740 0.041 Uiso 0.5 1 calc R . . . .
C15 C 1.0388(5) 0.7500 0.7971(4) 0.0382(11) Uani 1 2 d S T P . .
H15A H 0.9772 0.7811 0.7910 0.046 Uiso 0.5 1 calc R . . . .
H15B H 0.9772 0.7189 0.7910 0.046 Uiso 0.5 1 calc R . . . .
C16 C 1.1261(5) 0.7500 0.9375(5) 0.0445(12) Uani 1 2 d S T P . .
H16A H 1.1873 0.7188 0.9453 0.053 Uiso 0.5 1 calc R . . . .
H16B H 1.1873 0.7812 0.9453 0.053 Uiso 0.5 1 calc R . . . .
C17 C 1.0304(6) 0.7500 1.0540(6) 0.0520(15) Uani 1 2 d S T P . .
H17A H 1.095(6) 0.7500 1.143(6) 0.082(19) Uiso 1 2 d S T P . .
H17B H 0.969(4) 0.7212(17) 1.056(5) 0.090(16) Uiso 1 1 d . . . . .
O4 O 0.3281(3) 0.7500 0.2918(3) 0.0431(9) Uani 1 2 d S T P . .
N2 N 0.5426(3) 0.7500 0.5196(4) 0.0299(8) Uani 1 2 d S T P . .
C18 C 0.1750(3) 0.46005(12) 0.1951(3) 0.0273(7) Uani 1 1 d . . . . .
C19 C 0.0951(3) 0.50655(12) 0.1833(3) 0.0320(7) Uani 1 1 d . . . . .
H19 H -0.0001 0.5055 0.1448 0.038 Uiso 1 1 calc R . . . .
C20 C 0.1560(3) 0.55457(12) 0.2283(3) 0.0313(7) Uani 1 1 d . . . . .
H20 H 0.1017 0.5855 0.2177 0.038 Uiso 1 1 calc R . . . .
C21 C 0.2979(3) 0.55717(11) 0.2894(3) 0.0241(6) Uani 1 1 d . . . . .
C22 C 0.3772(3) 0.50984(12) 0.2987(3) 0.0283(7) Uani 1 1 d . . . . .
H22 H 0.4726 0.5106 0.3367 0.034 Uiso 1 1 calc R . . . .
C23 C 0.3170(3) 0.46210(12) 0.2528(3) 0.0307(7) Uani 1 1 d . . . . .
H23 H 0.3717 0.4312 0.2606 0.037 Uiso 1 1 calc R . . . .
C24 C 0.1115(4) 0.40909(14) 0.1447(3) 0.0401(8) Uani 1 1 d . . . . .
H24 H 0.0149 0.4089 0.1109 0.048 Uiso 0.78 1 calc R . . A 1
H24A H 0.1701 0.3794 0.1602 0.048 Uiso 0.22 1 calc R . . B 2
C25 C 0.3621(3) 0.60702(11) 0.3466(3) 0.0250(6) Uani 1 1 d . . . . .
C26 C 0.3173(3) 0.65720(12) 0.2942(3) 0.0295(7) Uani 1 1 d . . . . .
H26 H 0.2467 0.6595 0.2191 0.035 Uiso 1 1 calc R . . . .
C27 C 0.3766(3) 0.70278(11) 0.3530(3) 0.0287(7) Uani 1 1 d . . . . .
C28 C 0.4833(3) 0.70220(11) 0.4661(3) 0.0261(7) Uani 1 1 d . . . . .
C29 C 0.5257(3) 0.65275(12) 0.5181(3) 0.0309(7) Uani 1 1 d . . . . .
H29 H 0.5947 0.6506 0.5946 0.037 Uiso 1 1 calc R . . . .
C30 C 0.4679(3) 0.60668(12) 0.4588(3) 0.0305(7) Uani 1 1 d . . . . .
H30 H 0.5009 0.5742 0.4952 0.037 Uiso 1 1 calc R . . . .
C31 C 0.6344(4) 0.7500 0.6526(4) 0.0299(10) Uani 1 2 d S T P . .
H31A H 0.6956 0.7812 0.6572 0.036 Uiso 0.5 1 calc R . . . .
H31B H 0.6956 0.7188 0.6572 0.036 Uiso 0.5 1 calc R . . . .
C32 C 0.5445(4) 0.7500 0.7774(4) 0.0356(11) Uani 1 2 d S T P . .
H32A H 0.4830 0.7811 0.7713 0.043 Uiso 0.5 1 calc R . . . .
H32B H 0.4830 0.7189 0.7713 0.043 Uiso 0.5 1 calc R . . . .
C33 C 0.6328(5) 0.7500 0.9189(5) 0.0405(12) Uani 1 2 d S T P . .
H33A H 0.6941 0.7188 0.9262 0.049 Uiso 0.5 1 calc R . . . .
H33B H 0.6941 0.7812 0.9262 0.049 Uiso 0.5 1 calc R . . . .
C34 C 0.5389(7) 0.7500 1.0383(5) 0.0525(15) Uani 1 2 d S T P . .
H34A H 0.598(5) 0.7500 1.120(5) 0.054(15) Uiso 1 2 d S T P . .
H34B H 0.478(5) 0.7800(17) 1.036(5) 0.094(16) Uiso 1 1 d . . . . .
O3 O 0.1746(3) 0.36872(13) 0.1443(4) 0.0589(9) Uani 0.78 1 d . . . C 1
O3' O -0.0078(11) 0.4008(4) 0.0853(12) 0.052(3) Uani 0.22 1 d . . . C 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C7 1.202(4) . ?
O2 C10 1.384(3) 4_575 ?
O2 C10 1.384(3) . ?
N1 C11 1.402(3) 4_575 ?
N1 C11 1.402(3) . ?
N1 C14 1.463(5) . ?
C1 C2 1.385(4) . ?
C1 C6 1.388(4) . ?
C1 C7 1.475(4) . ?
C2 H2 0.9300 . ?
C2 C3 1.388(4) . ?
C3 H3 0.9300 . ?
C3 C4 1.396(4) . ?
C4 C5 1.408(4) . ?
C4 C8 1.475(4) . ?
C5 H5 0.9300 . ?
C5 C6 1.377(4) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 C9 1.405(4) . ?
C8 C13 1.391(3) . ?
C9 H9 0.9300 . ?
C9 C10 1.371(4) . ?
C10 C11 1.406(3) . ?
C11 C12 1.391(4) . ?
C12 H12 0.9300 . ?
C12 C13 1.379(4) . ?
C13 H13 0.9300 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C15 1.548(6) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 C16 1.506(5) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 C17 1.500(7) . ?
C17 H17A 0.99(6) . ?
C17 H17B 0.92(4) . ?
O4 C27 1.382(3) 4_575 ?
O4 C27 1.382(3) . ?
N2 C28 1.400(3) 4_575 ?
N2 C28 1.400(3) . ?
N2 C31 1.467(5) . ?
C18 C19 1.387(4) . ?
C18 C23 1.389(4) . ?
C18 C24 1.474(4) . ?
C19 H19 0.9300 . ?
C19 C20 1.386(4) . ?
C20 H20 0.9300 . ?
C20 C21 1.399(4) . ?
C21 C22 1.401(4) . ?
C21 C25 1.473(4) . ?
C22 H22 0.9300 . ?
C22 C23 1.380(4) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C24 H24A 0.9300 . ?
C24 O3 1.175(4) . ?
C24 O3' 1.220(9) . ?
C25 C26 1.407(4) . ?
C25 C30 1.389(3) . ?
C26 H26 0.9300 . ?
C26 C27 1.371(4) . ?
C27 C28 1.401(4) . ?
C28 C29 1.384(4) . ?
C29 H29 0.9300 . ?
C29 C30 1.378(4) . ?
C30 H30 0.9300 . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C31 C32 1.530(6) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C32 C33 1.519(5) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C33 C34 1.511(7) . ?
C34 H34A 0.91(5) . ?
C34 H34B 0.95(4) . ?

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
C10 O2 C10 117.9(3) 4_575 . ?
C11 N1 C11 118.0(3) 4_575 . ?
C11 N1 C14 119.81(16) 4_575 . ?
C11 N1 C14 119.81(16) . . ?
C2 C1 C6 119.0(3) . . ?
C2 C1 C7 119.7(3) . . ?
C6 C1 C7 121.3(3) . . ?
C1 C2 H2 119.7 . . ?
C1 C2 C3 120.6(3) . . ?
C3 C2 H2 119.7 . . ?
C2 C3 H3 119.4 . . ?
C2 C3 C4 121.2(3) . . ?
C4 C3 H3 119.4 . . ?
C3 C4 C5 117.2(3) . . ?
C3 C4 C8 121.7(3) . . ?
C5 C4 C8 121.0(2) . . ?
C4 C5 H5 119.3 . . ?
C6 C5 C4 121.4(3) . . ?
C6 C5 H5 119.3 . . ?
C1 C6 H6 119.7 . . ?
C5 C6 C1 120.5(3) . . ?
C5 C6 H6 119.7 . . ?
O1 C7 C1 124.4(3) . . ?
O1 C7 H7 117.8 . . ?
C1 C7 H7 117.8 . . ?
C9 C8 C4 122.2(2) . . ?
C13 C8 C4 121.3(2) . . ?
C13 C8 C9 116.5(2) . . ?
C8 C9 H9 119.5 . . ?
C10 C9 C8 121.1(2) . . ?
C10 C9 H9 119.5 . . ?
O2 C10 C11 121.4(2) . . ?
C9 C10 O2 116.3(2) . . ?
C9 C10 C11 122.3(3) . . ?
N1 C11 C10 119.9(2) . . ?
C12 C11 N1 123.6(2) . . ?
C12 C11 C10 116.5(2) . . ?
C11 C12 H12 119.4 . . ?
C13 C12 C11 121.2(2) . . ?
C13 C12 H12 119.4 . . ?
C8 C13 H13 118.7 . . ?
C12 C13 C8 122.5(3) . . ?
C12 C13 H13 118.7 . . ?
N1 C14 H14A 109.7 . . ?
N1 C14 H14B 109.7 . . ?
N1 C14 C15 109.8(3) . . ?
H14A C14 H14B 108.2 . . ?
C15 C14 H14A 109.7 . . ?
C15 C14 H14B 109.7 . . ?
C14 C15 H15A 108.7 . . ?
C14 C15 H15B 108.7 . . ?
H15A C15 H15B 107.6 . . ?
C16 C15 C14 114.4(4) . . ?
C16 C15 H15A 108.7 . . ?
C16 C15 H15B 108.7 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 108.1 . . ?
C17 C16 C15 110.9(4) . . ?
C17 C16 H16A 109.5 . . ?
C17 C16 H16B 109.5 . . ?
C16 C17 H17A 106(4) . . ?
C16 C17 H17B 115(3) . . ?
H17A C17 H17B 108(3) . . ?
C27 O4 C27 118.6(3) 4_575 . ?
C28 N2 C28 118.4(3) 4_575 . ?
C28 N2 C31 119.72(16) 4_575 . ?
C28 N2 C31 119.72(16) . . ?
C19 C18 C23 119.2(3) . . ?
C19 C18 C24 120.7(3) . . ?
C23 C18 C24 120.1(3) . . ?
C18 C19 H19 119.7 . . ?
C20 C19 C18 120.5(3) . . ?
C20 C19 H19 119.7 . . ?
C19 C20 H20 119.5 . . ?
C19 C20 C21 121.0(3) . . ?
C21 C20 H20 119.5 . . ?
C20 C21 C22 117.5(3) . . ?
C20 C21 C25 122.1(3) . . ?
C22 C21 C25 120.4(2) . . ?
C21 C22 H22 119.2 . . ?
C23 C22 C21 121.5(3) . . ?
C23 C22 H22 119.2 . . ?
C18 C23 H23 119.9 . . ?
C22 C23 C18 120.2(3) . . ?
C22 C23 H23 119.9 . . ?
C18 C24 H24 117.7 . . ?
C18 C24 H24A 115.8 . . ?
O3 C24 C18 124.5(3) . . ?
O3 C24 H24 117.7 . . ?
O3' C24 C18 128.4(6) . . ?
O3' C24 H24A 115.8 . . ?
C26 C25 C21 122.3(2) . . ?
C30 C25 C21 121.1(2) . . ?
C30 C25 C26 116.5(3) . . ?
C25 C26 H26 119.7 . . ?
C27 C26 C25 120.6(2) . . ?
C27 C26 H26 119.7 . . ?
O4 C27 C28 121.2(3) . . ?
C26 C27 O4 116.2(2) . . ?
C26 C27 C28 122.6(3) . . ?
N2 C28 C27 120.1(2) . . ?
C29 C28 N2 123.4(2) . . ?
C29 C28 C27 116.5(2) . . ?
C28 C29 H29 119.3 . . ?
C30 C29 C28 121.3(2) . . ?
C30 C29 H29 119.3 . . ?
C25 C30 H30 118.8 . . ?
C29 C30 C25 122.4(3) . . ?
C29 C30 H30 118.8 . . ?
N2 C31 H31A 109.4 . . ?
N2 C31 H31B 109.4 . . ?
N2 C31 C32 111.2(3) . . ?
H31A C31 H31B 108.0 . . ?
C32 C31 H31A 109.4 . . ?
C32 C31 H31B 109.4 . . ?
C31 C32 H32A 108.7 . . ?
C31 C32 H32B 108.7 . . ?
H32A C32 H32B 107.6 . . ?
C33 C32 C31 114.1(3) . . ?
C33 C32 H32A 108.7 . . ?
C33 C32 H32B 108.7 . . ?
C32 C33 H33A 109.2 . . ?
C32 C33 H33B 109.2 . . ?
H33A C33 H33B 107.9 . . ?
C34 C33 C32 111.9(4) . . ?
C34 C33 H33A 109.2 . . ?
C34 C33 H33B 109.2 . . ?
C33 C34 H34A 108(3) . . ?
C33 C34 H34B 112(3) . . ?
H34A C34 H34B 110(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 C10 C11 N1 -1.2(5) . . . . ?
O2 C10 C11 C12 179.5(3) . . . . ?
N1 C11 C12 C13 -178.9(3) . . . . ?
N1 C14 C15 C16 180.000(1) . . . . ?
C1 C2 C3 C4 -0.3(4) . . . . ?
C2 C1 C6 C5 -2.0(4) . . . . ?
C2 C1 C7 O1 175.2(3) . . . . ?
C2 C3 C4 C5 -2.6(4) . . . . ?
C2 C3 C4 C8 174.3(3) . . . . ?
C3 C4 C5 C6 3.3(4) . . . . ?
C3 C4 C8 C9 20.1(4) . . . . ?
C3 C4 C8 C13 -157.1(3) . . . . ?
C4 C5 C6 C1 -1.0(4) . . . . ?
C4 C8 C9 C10 -176.5(3) . . . . ?
C4 C8 C13 C12 176.7(3) . . . . ?
C5 C4 C8 C9 -163.0(3) . . . . ?
C5 C4 C8 C13 19.7(4) . . . . ?
C6 C1 C2 C3 2.6(4) . . . . ?
C6 C1 C7 O1 -4.7(5) . . . . ?
C7 C1 C2 C3 -177.2(3) . . . . ?
C7 C1 C6 C5 177.9(3) . . . . ?
C8 C4 C5 C6 -173.7(3) . . . . ?
C8 C9 C10 O2 179.8(3) . . . . ?
C8 C9 C10 C11 -0.5(5) . . . . ?
C9 C8 C13 C12 -0.7(4) . . . . ?
C9 C10 C11 N1 179.2(3) . . . . ?
C9 C10 C11 C12 -0.1(4) . . . . ?
C10 O2 C10 C9 171.5(2) 4_575 . . . ?
C10 O2 C10 C11 -8.2(5) 4_575 . . . ?
C10 C11 C12 C13 0.3(4) . . . . ?
C11 N1 C11 C10 10.5(5) 4_575 . . . ?
C11 N1 C11 C12 -170.3(2) 4_575 . . . ?
C11 N1 C14 C15 -81.1(3) . . . . ?
C11 N1 C14 C15 81.1(3) 4_575 . . . ?
C11 C12 C13 C8 0.1(5) . . . . ?
C13 C8 C9 C10 0.9(4) . . . . ?
C14 N1 C11 C10 173.0(3) . . . . ?
C14 N1 C11 C12 -7.7(5) . . . . ?
C14 C15 C16 C17 180.000(1) . . . . ?
O4 C27 C28 N2 0.2(5) . . . . ?
O4 C27 C28 C29 -179.0(3) . . . . ?
N2 C28 C29 C30 -177.6(3) . . . . ?
N2 C31 C32 C33 180.000(1) . . . . ?
C18 C19 C20 C21 -1.5(4) . . . . ?
C19 C18 C23 C22 0.5(4) . . . . ?
C19 C18 C24 O3 175.7(4) . . . . ?
C19 C18 C24 O3' 3.0(9) . . . . ?
C19 C20 C21 C22 2.2(4) . . . . ?
C19 C20 C21 C25 -175.8(3) . . . . ?
C20 C21 C22 C23 -1.6(4) . . . . ?
C20 C21 C25 C26 -28.6(4) . . . . ?
C20 C21 C25 C30 149.4(3) . . . . ?
C21 C22 C23 C18 0.3(4) . . . . ?
C21 C25 C26 C27 178.1(3) . . . . ?
C21 C25 C30 C29 -177.4(3) . . . . ?
C22 C21 C25 C26 153.4(3) . . . . ?
C22 C21 C25 C30 -28.5(4) . . . . ?
C23 C18 C19 C20 0.1(4) . . . . ?
C23 C18 C24 O3 -3.1(5) . . . . ?
C23 C18 C24 O3' -175.8(8) . . . . ?
C24 C18 C19 C20 -178.7(3) . . . . ?
C24 C18 C23 C22 179.3(3) . . . . ?
C25 C21 C22 C23 176.4(3) . . . . ?
C25 C26 C27 O4 178.4(3) . . . . ?
C25 C26 C27 C28 0.1(5) . . . . ?
C26 C25 C30 C29 0.8(4) . . . . ?
C26 C27 C28 N2 178.4(3) . . . . ?
C26 C27 C28 C29 -0.7(4) . . . . ?
C27 O4 C27 C26 175.4(2) 4_575 . . . ?
C27 O4 C27 C28 -6.3(6) 4_575 . . . ?
C27 C28 C29 C30 1.5(4) . . . . ?
C28 N2 C28 C27 6.0(5) 4_575 . . . ?
C28 N2 C28 C29 -175.0(2) 4_575 . . . ?
C28 N2 C31 C32 -81.4(3) . . . . ?
C28 N2 C31 C32 81.4(3) 4_575 . . . ?
C28 C29 C30 C25 -1.6(5) . . . . ?
C30 C25 C26 C27 -0.1(4) . . . . ?
C31 N2 C28 C27 169.0(3) . . . . ?
C31 N2 C28 C29 -11.9(5) . . . . ?
C31 C32 C33 C34 180.000(1) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
