# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_cd214661
_database_code_depnum_ccdc_archive 'CCDC 1047517'
_audit_update_record             
;
2015-02-05 deposited with the CCDC.
2015-03-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C20 H20 F3 N O'
_chemical_formula_weight         347.37

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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   10.018(7)
_cell_length_b                   10.446(7)
_cell_length_c                   35.11(2)
_cell_angle_alpha                83.334(18)
_cell_angle_beta                 86.119(17)
_cell_angle_gamma                76.252(17)
_cell_volume                     3542(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1716
_cell_measurement_theta_min      4.676
_cell_measurement_theta_max      41.109

_exptl_crystal_description       prismatic
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.303
_exptl_crystal_F_000             1456
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.211
_exptl_crystal_size_mid          0.154
_exptl_crystal_size_min          0.112
_exptl_absorpt_coefficient_mu    0.101
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5794
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            20150
_diffrn_reflns_av_unetI/netI     0.0957
_diffrn_reflns_av_R_equivalents  0.0437
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_theta_min         0.584
_diffrn_reflns_theta_max         25.047
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.976
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.976
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.976
_reflns_number_total             12506
_reflns_number_gt                4783
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 ? 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1360P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         12506
_refine_ls_number_parameters     1001
_refine_ls_number_restraints     16
_refine_ls_R_factor_all          0.1790
_refine_ls_R_factor_gt           0.0777
_refine_ls_wR_factor_ref         0.2853
_refine_ls_wR_factor_gt          0.2153
_refine_ls_goodness_of_fit_ref   0.940
_refine_ls_restrained_S_all      0.942
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.001

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
N1 N 0.2534(3) 0.5786(3) 0.36523(10) 0.0600(9) Uani 1 1 d . . . . .
N2 N 0.7414(3) 0.5843(3) 0.36234(9) 0.0590(9) Uani 1 1 d . . . . .
N3 N 0.4700(3) 0.9189(3) 0.13596(10) 0.0612(9) Uani 1 1 d . . . . .
N4 N -0.0314(3) 0.9182(3) 0.13644(10) 0.0616(9) Uani 1 1 d . . . . .
O1 O 0.2632(3) 0.8375(3) 0.56519(9) 0.0851(9) Uani 1 1 d . . . . .
O2 O 0.7675(3) 0.8055(3) 0.56620(9) 0.0822(9) Uani 1 1 d . . . . .
O3 O 0.7100(3) 0.6785(4) -0.06621(9) 0.0918(10) Uani 1 1 d D . . . .
O4 O 0.2093(3) 0.6774(4) -0.06538(9) 0.0918(10) Uani 1 1 d D . . . .
F1 F 0.4249(5) 0.3067(4) 0.29164(14) 0.1659(18) Uani 1 1 d . . . . .
F2 F 0.6118(4) 0.2914(4) 0.31435(13) 0.1638(17) Uani 1 1 d . . . . .
F3 F 0.4812(5) 0.1743(3) 0.33858(13) 0.181(2) Uani 1 1 d . . . . .
F4 F 0.9147(4) 0.3271(4) 0.28517(12) 0.1460(14) Uani 1 1 d . . . . .
F5 F 1.1042(3) 0.3130(3) 0.30700(11) 0.1348(13) Uani 1 1 d . . . . .
F6 F 0.9797(4) 0.1867(3) 0.32987(10) 0.1565(17) Uani 1 1 d . . . . .
F7 F 0.4731(5) 1.1831(4) 0.21156(14) 0.1688(17) Uani 1 1 d . . . . .
F8 F 0.4878(5) 1.3201(4) 0.16653(13) 0.184(2) Uani 1 1 d . . . . .
F9 F 0.6648(4) 1.1950(4) 0.19001(14) 0.1688(18) Uani 1 1 d . . . . .
F10 F -0.0262(5) 1.1820(4) 0.21215(13) 0.1576(16) Uani 1 1 d . . . . .
F11 F -0.0162(5) 1.3198(4) 0.16673(12) 0.1731(18) Uani 1 1 d . . . . .
F12 F 0.1645(4) 1.1992(4) 0.18927(13) 0.1546(16) Uani 1 1 d . . . . .
C1 C 0.3109(4) 0.4860(4) 0.34086(13) 0.0705(12) Uani 1 1 d . . . . .
H1 H 0.2720 0.4875 0.3175 0.085 Uiso 1 1 calc R U . . .
C2 C 0.4250(5) 0.3916(4) 0.35084(15) 0.0769(14) Uani 1 1 d . . . . .
C3 C 0.4825(5) 0.3878(4) 0.38661(16) 0.0814(14) Uani 1 1 d . . . . .
H3 H 0.5597 0.3218 0.3935 0.098 Uiso 1 1 calc R U . . .
C4 C 0.4266(4) 0.4790(4) 0.41100(13) 0.0715(12) Uani 1 1 d . . . . .
H4 H 0.4668 0.4764 0.4343 0.086 Uiso 1 1 calc R U . . .
C5 C 0.3074(4) 0.5785(4) 0.40139(12) 0.0595(11) Uani 1 1 d . . . . .
C6 C 0.2207(4) 0.6784(4) 0.41984(11) 0.0567(10) Uani 1 1 d . . . . .
C7 C 0.1166(4) 0.7397(4) 0.39380(12) 0.0595(11) Uani 1 1 d . . . . .
H7 H 0.0444 0.8113 0.3985 0.071 Uiso 1 1 calc R U . . .
C8 C 0.1372(4) 0.6791(4) 0.36123(12) 0.0614(11) Uani 1 1 d . . . . .
C9 C 0.0629(4) 0.7070(4) 0.32480(12) 0.0694(12) Uani 1 1 d . . . . .
H9A H 0.0278 0.6306 0.3210 0.083 Uiso 1 1 calc R U . . .
H9B H 0.1274 0.7193 0.3036 0.083 Uiso 1 1 calc R U . . .
C10 C -0.0552(4) 0.8277(4) 0.32394(11) 0.0677(12) Uani 1 1 d . . . . .
H10A H -0.0221 0.9031 0.3297 0.081 Uiso 1 1 calc R U . . .
H10B H -0.1241 0.8126 0.3436 0.081 Uiso 1 1 calc R U . . .
C11 C -0.1204(5) 0.8590(5) 0.28533(13) 0.0869(14) Uani 1 1 d . . . . .
H11A H -0.0505 0.8719 0.2657 0.104 Uiso 1 1 calc R U . . .
H11B H -0.1540 0.7836 0.2799 0.104 Uiso 1 1 calc R U . . .
C12 C -0.2366(5) 0.9793(5) 0.28296(16) 0.1095(18) Uani 1 1 d . . . . .
H12A H -0.3024 0.9710 0.3037 0.164 Uiso 1 1 calc R U . . .
H12B H -0.2801 0.9876 0.2590 0.164 Uiso 1 1 calc R U . . .
H12C H -0.2019 1.0565 0.2846 0.164 Uiso 1 1 calc R U . . .
C13 C 0.4856(6) 0.2933(6) 0.3240(2) 0.1010(18) Uani 1 1 d . . . . .
C14 C 0.2304(4) 0.7171(4) 0.45800(11) 0.0560(10) Uani 1 1 d . . . . .
C15 C 0.3556(4) 0.7089(4) 0.47394(12) 0.0634(11) Uani 1 1 d . . . . .
H15 H 0.4366 0.6766 0.4600 0.076 Uiso 1 1 calc R U . . .
C16 C 0.3632(4) 0.7473(4) 0.50959(13) 0.0693(12) Uani 1 1 d . . . . .
H16 H 0.4488 0.7397 0.5195 0.083 Uiso 1 1 calc R U . . .
C17 C 0.2462(4) 0.7967(4) 0.53080(12) 0.0638(11) Uani 1 1 d . . . . .
C18 C 0.1199(4) 0.8064(4) 0.51582(13) 0.0704(12) Uani 1 1 d . . . . .
H18 H 0.0393 0.8407 0.5296 0.084 Uiso 1 1 calc R U . . .
C19 C 0.1140(4) 0.7646(4) 0.48003(12) 0.0656(12) Uani 1 1 d . . . . .
H19 H 0.0284 0.7687 0.4706 0.079 Uiso 1 1 calc R U . . .
C20 C 0.1441(5) 0.9093(5) 0.58497(14) 0.0991(17) Uani 1 1 d . . . . .
H20A H 0.0999 0.9853 0.5685 0.149 Uiso 1 1 calc R U . . .
H20B H 0.1713 0.9377 0.6077 0.149 Uiso 1 1 calc R U . . .
H20C H 0.0814 0.8531 0.5920 0.149 Uiso 1 1 calc R U . . .
C21 C 0.7978(4) 0.4953(4) 0.33703(12) 0.0659(11) Uani 1 1 d . . . . .
H21 H 0.7563 0.4978 0.3140 0.079 Uiso 1 1 calc R U . . .
C22 C 0.9142(5) 0.4031(4) 0.34550(14) 0.0721(13) Uani 1 1 d . . . . .
C23 C 0.9759(4) 0.3986(4) 0.38079(14) 0.0754(13) Uani 1 1 d . . . . .
H23 H 1.0574 0.3367 0.3864 0.091 Uiso 1 1 calc R U . . .
C24 C 0.9162(4) 0.4846(4) 0.40662(13) 0.0696(12) Uani 1 1 d . . . . .
H24 H 0.9569 0.4804 0.4299 0.083 Uiso 1 1 calc R U . . .
C25 C 0.7953(4) 0.5787(4) 0.39867(12) 0.0615(11) Uani 1 1 d . . . . .
C26 C 0.7122(4) 0.6809(4) 0.41747(11) 0.0571(10) Uani 1 1 d . . . . .
C27 C 0.6100(4) 0.7482(4) 0.39143(12) 0.0586(11) Uani 1 1 d . . . . .
H27 H 0.5412 0.8224 0.3962 0.070 Uiso 1 1 calc R U . . .
C28 C 0.6272(4) 0.6886(4) 0.35844(12) 0.0623(11) Uani 1 1 d . . . . .
C29 C 0.5497(4) 0.7188(4) 0.32263(12) 0.0688(12) Uani 1 1 d . . . . .
H29A H 0.5134 0.6431 0.3190 0.083 Uiso 1 1 calc R U . . .
H29B H 0.6131 0.7309 0.3011 0.083 Uiso 1 1 calc R U . . .
C30 C 0.4337(4) 0.8389(4) 0.32221(12) 0.0700(12) Uani 1 1 d . . . . .
H30A H 0.4674 0.9134 0.3284 0.084 Uiso 1 1 calc R U . . .
H30B H 0.3644 0.8235 0.3417 0.084 Uiso 1 1 calc R U . . .
C31 C 0.3689(5) 0.8728(5) 0.28338(14) 0.0970(16) Uani 1 1 d . . . . .
H31A H 0.4394 0.8857 0.2639 0.116 Uiso 1 1 calc R U . . .
H31B H 0.3345 0.7983 0.2775 0.116 Uiso 1 1 calc R U . . .
C32 C 0.2568(6) 0.9907(6) 0.28125(18) 0.132(2) Uani 1 1 d . . . . .
H32A H 0.1892 0.9812 0.3014 0.198 Uiso 1 1 calc R U . . .
H32B H 0.2154 1.0019 0.2569 0.198 Uiso 1 1 calc R U . . .
H32C H 0.2920 1.0668 0.2841 0.198 Uiso 1 1 calc R U . . .
C33 C 0.9771(6) 0.3070(5) 0.31828(17) 0.0873(16) Uani 1 1 d . . . . .
C34 C 0.7272(4) 0.7158(4) 0.45573(11) 0.0570(10) Uani 1 1 d . . . . .
C35 C 0.7743(4) 0.6187(4) 0.48552(12) 0.0640(11) Uani 1 1 d . . . . .
H35 H 0.7984 0.5300 0.4809 0.077 Uiso 1 1 calc R U . . .
C36 C 0.7856(4) 0.6527(4) 0.52165(12) 0.0672(12) Uani 1 1 d . . . . .
H36 H 0.8175 0.5863 0.5411 0.081 Uiso 1 1 calc R U . . .
C37 C 0.7506(4) 0.7836(4) 0.52978(13) 0.0622(11) Uani 1 1 d . . . . .
C38 C 0.7005(4) 0.8791(4) 0.50090(12) 0.0666(12) Uani 1 1 d . . . . .
H38 H 0.6728 0.9674 0.5057 0.080 Uiso 1 1 calc R U . . .
C39 C 0.6914(4) 0.8442(4) 0.46472(12) 0.0674(12) Uani 1 1 d . . . . .
H39 H 0.6593 0.9111 0.4454 0.081 Uiso 1 1 calc R U . . .
C40 C 0.7173(6) 0.9343(5) 0.57681(15) 0.116(2) Uani 1 1 d . . . . .
H40A H 0.7577 0.9951 0.5599 0.175 Uiso 1 1 calc R U . . .
H40B H 0.7407 0.9370 0.6027 0.175 Uiso 1 1 calc R U . . .
H40C H 0.6191 0.9587 0.5750 0.175 Uiso 1 1 calc R U . . .
C41 C 0.4702(4) 1.0098(4) 0.16105(13) 0.0711(12) Uani 1 1 d . . . . .
H41 H 0.4204 1.0069 0.1843 0.085 Uiso 1 1 calc R U . . .
C42 C 0.5421(5) 1.1030(5) 0.15206(16) 0.0816(14) Uani 1 1 d . . . . .
C43 C 0.6189(5) 1.1046(4) 0.11640(16) 0.0845(14) Uani 1 1 d . . . . .
H43 H 0.6721 1.1667 0.1106 0.101 Uiso 1 1 calc R U . . .
C44 C 0.6167(4) 1.0194(4) 0.09102(13) 0.0717(12) Uani 1 1 d . . . . .
H44 H 0.6652 1.0246 0.0676 0.086 Uiso 1 1 calc R U . . .
C45 C 0.5405(4) 0.9216(4) 0.09989(13) 0.0627(11) Uani 1 1 d . . . . .
C46 C 0.5170(4) 0.8201(4) 0.08110(12) 0.0583(10) Uani 1 1 d . . . . .
C47 C 0.4321(4) 0.7564(4) 0.10689(12) 0.0602(10) Uani 1 1 d . . . . .
H47 H 0.4001 0.6836 0.1020 0.072 Uiso 1 1 calc R U . . .
C48 C 0.4040(4) 0.8168(4) 0.13993(12) 0.0629(11) Uani 1 1 d . . . . .
C49 C 0.3247(4) 0.7873(4) 0.17604(12) 0.0743(12) Uani 1 1 d . . . . .
H49A H 0.3842 0.7750 0.1975 0.089 Uiso 1 1 calc R U . . .
H49B H 0.2493 0.8632 0.1797 0.089 Uiso 1 1 calc R U . . .
C50 C 0.2680(4) 0.6677(4) 0.17640(12) 0.0724(12) Uani 1 1 d . . . . .
H50A H 0.3417 0.5931 0.1704 0.087 Uiso 1 1 calc R U . . .
H50B H 0.2009 0.6831 0.1567 0.087 Uiso 1 1 calc R U . . .
C51 C 0.2002(5) 0.6343(5) 0.21510(15) 0.0984(16) Uani 1 1 d . . . . .
H51A H 0.2669 0.6226 0.2347 0.118 Uiso 1 1 calc R U . . .
H51B H 0.1254 0.7088 0.2206 0.118 Uiso 1 1 calc R U . . .
C52 C 0.1469(7) 0.5173(6) 0.21752(19) 0.135(2) Uani 1 1 d . . . . .
H52A H 0.0943 0.5204 0.1954 0.203 Uiso 1 1 calc R U . . .
H52B H 0.0890 0.5130 0.2403 0.203 Uiso 1 1 calc R U . . .
H52C H 0.2219 0.4403 0.2184 0.203 Uiso 1 1 calc R U . . .
C53 C 0.5428(7) 1.2010(6) 0.1785(2) 0.1013(18) Uani 1 1 d . . . . .
C54 C 0.5657(4) 0.7837(4) 0.04280(12) 0.0571(10) Uani 1 1 d . . . . .
C57 C 0.6586(5) 0.7094(5) -0.03021(13) 0.0676(12) Uani 1 1 d . . . . .
C61 C -0.0324(4) 1.0094(4) 0.16142(13) 0.0713(12) Uani 1 1 d . . . . .
H61 H -0.0834 1.0074 0.1845 0.086 Uiso 1 1 calc R U . . .
C62 C 0.0407(5) 1.1020(5) 0.15249(16) 0.0784(14) Uani 1 1 d . . . . .
C63 C 0.1160(5) 1.1058(4) 0.11687(16) 0.0829(14) Uani 1 1 d . . . . .
H63 H 0.1669 1.1696 0.1108 0.100 Uiso 1 1 calc R U . . .
C64 C 0.1148(4) 1.0184(4) 0.09174(14) 0.0736(12) Uani 1 1 d . . . . .
H64 H 0.1642 1.0230 0.0684 0.088 Uiso 1 1 calc R U . . .
C65 C 0.0396(4) 0.9202(4) 0.10037(13) 0.0650(11) Uani 1 1 d . . . . .
C66 C 0.0149(4) 0.8189(4) 0.08172(12) 0.0582(10) Uani 1 1 d . . . . .
C67 C -0.0687(4) 0.7557(4) 0.10774(12) 0.0617(11) Uani 1 1 d . . . . .
H67 H -0.1001 0.6824 0.1030 0.074 Uiso 1 1 calc R U . . .
C68 C -0.0970(4) 0.8157(4) 0.14050(12) 0.0613(11) Uani 1 1 d . . . . .
C69 C -0.1759(4) 0.7864(4) 0.17668(12) 0.0725(12) Uani 1 1 d . . . . .
H69A H -0.2510 0.8625 0.1804 0.087 Uiso 1 1 calc R U . . .
H69B H -0.1159 0.7743 0.1980 0.087 Uiso 1 1 calc R U . . .
C70 C -0.2335(4) 0.6668(4) 0.17758(12) 0.0713(12) Uani 1 1 d . . . . .
H70A H -0.1600 0.5920 0.1716 0.086 Uiso 1 1 calc R U . . .
H70B H -0.3006 0.6820 0.1579 0.086 Uiso 1 1 calc R U . . .
C71 C -0.3020(5) 0.6321(5) 0.21640(14) 0.0925(15) Uani 1 1 d . . . . .
H71A H -0.2348 0.6183 0.2360 0.111 Uiso 1 1 calc R U . . .
H71B H -0.3755 0.7072 0.2222 0.111 Uiso 1 1 calc R U . . .
C72 C -0.3594(6) 0.5137(6) 0.21870(17) 0.1170(19) Uani 1 1 d . . . . .
H72A H -0.4241 0.5248 0.1989 0.176 Uiso 1 1 calc R U . . .
H72B H -0.4051 0.5022 0.2433 0.176 Uiso 1 1 calc R U . . .
H72C H -0.2864 0.4371 0.2153 0.176 Uiso 1 1 calc R U . . .
C73 C 0.0417(6) 1.2004(6) 0.1786(2) 0.1008(18) Uani 1 1 d . . . . .
C74 C 0.0636(4) 0.7842(4) 0.04366(12) 0.0576(10) Uani 1 1 d . . . . .
C77 C 0.1577(5) 0.7089(5) -0.02951(13) 0.0677(12) Uani 1 1 d . . . . .
C55 C 0.6980(9) 0.7924(8) 0.0256(2) 0.064(2) Uani 0.5 1 d . . P A 1
H55 H 0.7560 0.8267 0.0390 0.077 Uiso 0.5 1 calc R U P A 1
C56 C 0.7424(9) 0.7523(8) -0.0098(3) 0.068(2) Uani 0.5 1 d . . P A 1
H56 H 0.8306 0.7552 -0.0194 0.081 Uiso 0.5 1 calc R U P A 1
C58 C 0.5301(9) 0.6961(9) -0.0160(3) 0.066(2) Uani 0.5 1 d . . P A 1
H58 H 0.4742 0.6630 -0.0305 0.079 Uiso 0.5 1 calc R U P A 1
C59 C 0.4867(8) 0.7321(8) 0.0193(3) 0.064(2) Uani 0.5 1 d . . P A 1
H59 H 0.4003 0.7222 0.0287 0.076 Uiso 0.5 1 calc R U P A 1
C60 C 0.661(5) 0.599(2) -0.0890(6) 0.155(7) Uani 0.5 1 d D U P B 1
H60A H 0.6303 0.5299 -0.0728 0.233 Uiso 0.5 1 calc R U P B 1
H60B H 0.7331 0.5602 -0.1064 0.233 Uiso 0.5 1 calc R U P B 1
H60C H 0.5852 0.6522 -0.1033 0.233 Uiso 0.5 1 calc R U P B 1
C75 C 0.2005(8) 0.7917(8) 0.0261(2) 0.064(2) Uani 0.5 1 d . . P C 1
H75 H 0.2596 0.8251 0.0394 0.077 Uiso 0.5 1 calc R U P C 1
C76 C 0.2411(9) 0.7509(9) -0.0088(3) 0.068(2) Uani 0.5 1 d . . P C 1
H76 H 0.3295 0.7524 -0.0185 0.082 Uiso 0.5 1 calc R U P C 1
C78 C 0.0290(10) 0.6942(9) -0.0149(3) 0.070(2) Uani 0.5 1 d . . P C 1
H78 H -0.0260 0.6579 -0.0288 0.084 Uiso 0.5 1 calc R U P C 1
C79 C -0.0138(9) 0.7336(9) 0.0198(3) 0.069(2) Uani 0.5 1 d . . P C 1
H79 H -0.1016 0.7269 0.0288 0.083 Uiso 0.5 1 calc R U P C 1
C80 C 0.1408(14) 0.5978(14) -0.0845(5) 0.103(4) Uani 0.5 1 d D U P D 1
H80A H 0.1239 0.5256 -0.0668 0.155 Uiso 0.5 1 calc R U P D 1
H80B H 0.1979 0.5636 -0.1058 0.155 Uiso 0.5 1 calc R U P D 1
H80C H 0.0549 0.6513 -0.0936 0.155 Uiso 0.5 1 calc R U P D 1
C55' C 0.5779(8) 0.8824(8) 0.0132(2) 0.061(2) Uani 0.5 1 d . . P A 2
H55' H 0.5548 0.9711 0.0178 0.074 Uiso 0.5 1 calc R U P A 2
C56' C 0.6237(8) 0.8474(8) -0.0222(3) 0.065(2) Uani 0.5 1 d . . P A 2
H56' H 0.6331 0.9130 -0.0418 0.078 Uiso 0.5 1 calc R U P A 2
C58' C 0.6397(9) 0.6193(9) -0.0014(3) 0.067(2) Uani 0.5 1 d . . P A 2
H58' H 0.6566 0.5305 -0.0057 0.080 Uiso 0.5 1 calc R U P A 2
C59' C 0.5961(9) 0.6560(9) 0.0339(3) 0.069(2) Uani 0.5 1 d . . P A 2
H59' H 0.5864 0.5899 0.0534 0.082 Uiso 0.5 1 calc R U P A 2
C60' C 0.695(5) 0.5593(18) -0.0755(5) 0.154(8) Uani 0.5 1 d D U P B 2
H60D H 0.7672 0.4897 -0.0646 0.231 Uiso 0.5 1 calc R U P B 2
H60E H 0.7001 0.5595 -0.1029 0.231 Uiso 0.5 1 calc R U P B 2
H60F H 0.6076 0.5451 -0.0656 0.231 Uiso 0.5 1 calc R U P B 2
C75' C 0.0741(8) 0.8809(8) 0.0143(2) 0.061(2) Uani 0.5 1 d . . P C 2
H75' H 0.0493 0.9697 0.0186 0.073 Uiso 0.5 1 calc R U P C 2
C76' C 0.1214(8) 0.8459(8) -0.0216(2) 0.063(2) Uani 0.5 1 d . . P C 2
H76' H 0.1301 0.9117 -0.0412 0.076 Uiso 0.5 1 calc R U P C 2
C78' C 0.1404(8) 0.6193(8) 0.0000(3) 0.063(2) Uani 0.5 1 d . . P C 2
H78' H 0.1610 0.5300 -0.0039 0.075 Uiso 0.5 1 calc R U P C 2
C79' C 0.0939(9) 0.6558(9) 0.0351(2) 0.062(2) Uani 0.5 1 d . . P C 2
H79' H 0.0820 0.5902 0.0544 0.075 Uiso 0.5 1 calc R U P C 2
C80' C 0.2178(16) 0.5581(13) -0.0772(6) 0.117(5) Uani 0.5 1 d D U P D 2
H80D H 0.2883 0.4935 -0.0638 0.176 Uiso 0.5 1 calc R U P D 2
H80E H 0.2398 0.5615 -0.1043 0.176 Uiso 0.5 1 calc R U P D 2
H80F H 0.1312 0.5338 -0.0720 0.176 Uiso 0.5 1 calc R U P D 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
N1 C1 1.364(5) . ?
N1 C8 1.372(5) . ?
N1 C5 1.413(5) . ?
N2 C21 1.359(5) . ?
N2 C28 1.382(5) . ?
N2 C25 1.408(5) . ?
N3 C41 1.369(5) . ?
N3 C48 1.372(5) . ?
N3 C45 1.408(5) . ?
N4 C61 1.366(5) . ?
N4 C68 1.373(5) . ?
N4 C65 1.410(5) . ?
O1 C17 1.360(5) . ?
O1 C20 1.433(5) . ?
O2 C37 1.354(5) . ?
O2 C40 1.403(5) . ?
O3 C60' 1.366(15) . ?
O3 C57 1.376(5) . ?
O3 C60 1.405(16) . ?
O4 C80' 1.342(13) . ?
O4 C77 1.374(5) . ?
O4 C80 1.441(13) . ?
F1 C13 1.301(7) . ?
F2 C13 1.283(6) . ?
F3 C13 1.298(6) . ?
F4 C33 1.329(6) . ?
F5 C33 1.321(6) . ?
F6 C33 1.270(6) . ?
F7 C53 1.331(7) . ?
F8 C53 1.271(6) . ?
F9 C53 1.297(6) . ?
F10 C73 1.337(7) . ?
F11 C73 1.278(6) . ?
F12 C73 1.307(6) . ?
C1 C2 1.356(6) . ?
C1 H1 0.9300 . ?
C2 C3 1.409(7) . ?
C2 C13 1.471(7) . ?
C3 C4 1.351(6) . ?
C3 H3 0.9300 . ?
C4 C5 1.416(5) . ?
C4 H4 0.9300 . ?
C5 C6 1.383(5) . ?
C6 C7 1.418(5) . ?
C6 C14 1.459(5) . ?
C7 C8 1.351(5) . ?
C7 H7 0.9300 . ?
C8 C9 1.488(6) . ?
C9 C10 1.509(5) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C11 1.512(6) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C12 1.495(6) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C14 C19 1.377(5) . ?
C14 C15 1.388(5) . ?
C15 C16 1.370(5) . ?
C15 H15 0.9300 . ?
C16 C17 1.371(5) . ?
C16 H16 0.9300 . ?
C17 C18 1.381(6) . ?
C18 C19 1.387(5) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 C22 1.350(6) . ?
C21 H21 0.9300 . ?
C22 C23 1.413(6) . ?
C22 C33 1.470(6) . ?
C23 C24 1.360(5) . ?
C23 H23 0.9300 . ?
C24 C25 1.389(5) . ?
C24 H24 0.9300 . ?
C25 C26 1.391(5) . ?
C26 C27 1.419(5) . ?
C26 C34 1.458(5) . ?
C27 C28 1.360(5) . ?
C27 H27 0.9300 . ?
C28 C29 1.485(6) . ?
C29 C30 1.494(5) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 C31 1.517(6) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 C32 1.455(6) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C34 C39 1.372(5) . ?
C34 C35 1.392(5) . ?
C35 C36 1.375(5) . ?
C35 H35 0.9300 . ?
C36 C37 1.387(5) . ?
C36 H36 0.9300 . ?
C37 C38 1.368(5) . ?
C38 C39 1.376(5) . ?
C38 H38 0.9300 . ?
C39 H39 0.9300 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C41 C42 1.341(6) . ?
C41 H41 0.9300 . ?
C42 C43 1.425(7) . ?
C42 C53 1.461(7) . ?
C43 C44 1.335(6) . ?
C43 H43 0.9300 . ?
C44 C45 1.410(6) . ?
C44 H44 0.9300 . ?
C45 C46 1.384(5) . ?
C46 C47 1.418(5) . ?
C46 C54 1.461(5) . ?
C47 C48 1.365(5) . ?
C47 H47 0.9300 . ?
C48 C49 1.491(6) . ?
C49 C50 1.489(6) . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
C50 C51 1.519(6) . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
C51 C52 1.438(7) . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C54 C59' 1.364(9) . ?
C54 C55' 1.397(9) . ?
C54 C59 1.410(9) . ?
C54 C55 1.438(9) . ?
C57 C56 1.325(9) . ?
C57 C58' 1.335(9) . ?
C57 C58 1.381(9) . ?
C57 C56' 1.456(9) . ?
C61 C62 1.344(6) . ?
C61 H61 0.9300 . ?
C62 C63 1.417(6) . ?
C62 C73 1.456(7) . ?
C63 C64 1.343(6) . ?
C63 H63 0.9300 . ?
C64 C65 1.406(6) . ?
C64 H64 0.9300 . ?
C65 C66 1.385(5) . ?
C66 C67 1.411(5) . ?
C66 C74 1.448(5) . ?
C67 C68 1.354(5) . ?
C67 H67 0.9300 . ?
C68 C69 1.490(6) . ?
C69 C70 1.493(6) . ?
C69 H69A 0.9700 . ?
C69 H69B 0.9700 . ?
C70 C71 1.529(6) . ?
C70 H70A 0.9700 . ?
C70 H70B 0.9700 . ?
C71 C72 1.474(7) . ?
C71 H71A 0.9700 . ?
C71 H71B 0.9700 . ?
C72 H72A 0.9600 . ?
C72 H72B 0.9600 . ?
C72 H72C 0.9600 . ?
C74 C79' 1.366(9) . ?
C74 C75' 1.376(9) . ?
C74 C79 1.402(10) . ?
C74 C75 1.480(9) . ?
C77 C76 1.322(10) . ?
C77 C78' 1.343(9) . ?
C77 C78 1.391(10) . ?
C77 C76' 1.444(9) . ?
C55 C56 1.367(11) . ?
C55 H55 0.9300 . ?
C56 H56 0.9300 . ?
C58 C59 1.352(11) . ?
C58 H58 0.9300 . ?
C59 H59 0.9300 . ?
C60 H60A 0.9600 . ?
C60 H60B 0.9600 . ?
C60 H60C 0.9600 . ?
C75 C76 1.350(11) . ?
C75 H75 0.9300 . ?
C76 H76 0.9300 . ?
C78 C79 1.343(11) . ?
C78 H78 0.9300 . ?
C79 H79 0.9300 . ?
C80 H80A 0.9600 . ?
C80 H80B 0.9600 . ?
C80 H80C 0.9600 . ?
C55' C56' 1.357(10) . ?
C55' H55' 0.9300 . ?
C56' H56' 0.9300 . ?
C58' C59' 1.355(11) . ?
C58' H58' 0.9300 . ?
C59' H59' 0.9300 . ?
C60' H60D 0.9600 . ?
C60' H60E 0.9600 . ?
C60' H60F 0.9600 . ?
C75' C76' 1.375(10) . ?
C75' H75' 0.9300 . ?
C76' H76' 0.9300 . ?
C78' C79' 1.354(10) . ?
C78' H78' 0.9300 . ?
C79' H79' 0.9300 . ?
C80' H80D 0.9600 . ?
C80' H80E 0.9600 . ?
C80' H80F 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 C8 129.1(4) . . ?
C1 N1 C5 122.0(4) . . ?
C8 N1 C5 108.8(3) . . ?
C21 N2 C28 128.6(4) . . ?
C21 N2 C25 122.1(4) . . ?
C28 N2 C25 109.3(3) . . ?
C41 N3 C48 128.7(4) . . ?
C41 N3 C45 122.0(4) . . ?
C48 N3 C45 109.2(4) . . ?
C61 N4 C68 128.5(4) . . ?
C61 N4 C65 122.4(4) . . ?
C68 N4 C65 109.1(4) . . ?
C17 O1 C20 118.0(4) . . ?
C37 O2 C40 118.2(4) . . ?
C60' O3 C57 115.0(13) . . ?
C57 O3 C60 125.6(16) . . ?
C80' O4 C77 122.6(9) . . ?
C77 O4 C80 117.0(8) . . ?
C2 C1 N1 119.9(4) . . ?
C2 C1 H1 120.1 . . ?
N1 C1 H1 120.1 . . ?
C1 C2 C3 120.1(4) . . ?
C1 C2 C13 118.8(5) . . ?
C3 C2 C13 121.1(5) . . ?
C4 C3 C2 120.7(4) . . ?
C4 C3 H3 119.7 . . ?
C2 C3 H3 119.7 . . ?
C3 C4 C5 120.5(5) . . ?
C3 C4 H4 119.8 . . ?
C5 C4 H4 119.8 . . ?
C6 C5 N1 107.5(3) . . ?
C6 C5 C4 135.5(4) . . ?
N1 C5 C4 116.9(4) . . ?
C5 C6 C7 105.9(4) . . ?
C5 C6 C14 128.8(4) . . ?
C7 C6 C14 125.3(3) . . ?
C8 C7 C6 110.2(3) . . ?
C8 C7 H7 124.9 . . ?
C6 C7 H7 124.9 . . ?
C7 C8 N1 107.5(4) . . ?
C7 C8 C9 132.0(4) . . ?
N1 C8 C9 120.4(4) . . ?
C8 C9 C10 113.6(3) . . ?
C8 C9 H9A 108.9 . . ?
C10 C9 H9A 108.9 . . ?
C8 C9 H9B 108.9 . . ?
C10 C9 H9B 108.9 . . ?
H9A C9 H9B 107.7 . . ?
C9 C10 C11 111.8(3) . . ?
C9 C10 H10A 109.2 . . ?
C11 C10 H10A 109.2 . . ?
C9 C10 H10B 109.2 . . ?
C11 C10 H10B 109.2 . . ?
H10A C10 H10B 107.9 . . ?
C12 C11 C10 113.7(4) . . ?
C12 C11 H11A 108.8 . . ?
C10 C11 H11A 108.8 . . ?
C12 C11 H11B 108.8 . . ?
C10 C11 H11B 108.8 . . ?
H11A C11 H11B 107.7 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
F2 C13 F3 106.9(5) . . ?
F2 C13 F1 104.9(6) . . ?
F3 C13 F1 103.6(6) . . ?
F2 C13 C2 113.2(5) . . ?
F3 C13 C2 111.4(5) . . ?
F1 C13 C2 116.0(5) . . ?
C19 C14 C15 116.6(4) . . ?
C19 C14 C6 121.0(4) . . ?
C15 C14 C6 122.4(3) . . ?
C16 C15 C14 121.8(4) . . ?
C16 C15 H15 119.1 . . ?
C14 C15 H15 119.1 . . ?
C15 C16 C17 120.8(4) . . ?
C15 C16 H16 119.6 . . ?
C17 C16 H16 119.6 . . ?
O1 C17 C16 116.9(4) . . ?
O1 C17 C18 124.1(4) . . ?
C16 C17 C18 118.9(4) . . ?
C17 C18 C19 119.5(4) . . ?
C17 C18 H18 120.3 . . ?
C19 C18 H18 120.3 . . ?
C14 C19 C18 122.3(4) . . ?
C14 C19 H19 118.8 . . ?
C18 C19 H19 118.8 . . ?
O1 C20 H20A 109.5 . . ?
O1 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
O1 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 N2 119.8(4) . . ?
C22 C21 H21 120.1 . . ?
N2 C21 H21 120.1 . . ?
C21 C22 C23 119.9(4) . . ?
C21 C22 C33 120.4(5) . . ?
C23 C22 C33 119.7(5) . . ?
C24 C23 C22 120.1(4) . . ?
C24 C23 H23 120.0 . . ?
C22 C23 H23 120.0 . . ?
C23 C24 C25 120.8(4) . . ?
C23 C24 H24 119.6 . . ?
C25 C24 H24 119.6 . . ?
C24 C25 C26 135.3(4) . . ?
C24 C25 N2 117.2(4) . . ?
C26 C25 N2 107.4(3) . . ?
C25 C26 C27 106.1(4) . . ?
C25 C26 C34 127.8(4) . . ?
C27 C26 C34 126.1(4) . . ?
C28 C27 C26 110.2(3) . . ?
C28 C27 H27 124.9 . . ?
C26 C27 H27 124.9 . . ?
C27 C28 N2 107.1(4) . . ?
C27 C28 C29 131.9(4) . . ?
N2 C28 C29 121.0(4) . . ?
C28 C29 C30 114.3(3) . . ?
C28 C29 H29A 108.7 . . ?
C30 C29 H29A 108.7 . . ?
C28 C29 H29B 108.7 . . ?
C30 C29 H29B 108.7 . . ?
H29A C29 H29B 107.6 . . ?
C29 C30 C31 111.6(4) . . ?
C29 C30 H30A 109.3 . . ?
C31 C30 H30A 109.3 . . ?
C29 C30 H30B 109.3 . . ?
C31 C30 H30B 109.3 . . ?
H30A C30 H30B 108.0 . . ?
C32 C31 C30 113.8(4) . . ?
C32 C31 H31A 108.8 . . ?
C30 C31 H31A 108.8 . . ?
C32 C31 H31B 108.8 . . ?
C30 C31 H31B 108.8 . . ?
H31A C31 H31B 107.7 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
F6 C33 F5 107.1(4) . . ?
F6 C33 F4 103.9(5) . . ?
F5 C33 F4 102.2(4) . . ?
F6 C33 C22 115.4(4) . . ?
F5 C33 C22 113.2(5) . . ?
F4 C33 C22 113.8(4) . . ?
C39 C34 C35 116.5(4) . . ?
C39 C34 C26 122.3(4) . . ?
C35 C34 C26 121.2(4) . . ?
C36 C35 C34 120.6(4) . . ?
C36 C35 H35 119.7 . . ?
C34 C35 H35 119.7 . . ?
C35 C36 C37 121.6(4) . . ?
C35 C36 H36 119.2 . . ?
C37 C36 H36 119.2 . . ?
O2 C37 C38 125.4(4) . . ?
O2 C37 C36 116.5(4) . . ?
C38 C37 C36 118.0(4) . . ?
C37 C38 C39 119.9(4) . . ?
C37 C38 H38 120.1 . . ?
C39 C38 H38 120.1 . . ?
C34 C39 C38 123.3(4) . . ?
C34 C39 H39 118.3 . . ?
C38 C39 H39 118.3 . . ?
O2 C40 H40A 109.5 . . ?
O2 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
O2 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C42 C41 N3 120.1(5) . . ?
C42 C41 H41 120.0 . . ?
N3 C41 H41 120.0 . . ?
C41 C42 C43 119.0(5) . . ?
C41 C42 C53 120.6(6) . . ?
C43 C42 C53 120.4(5) . . ?
C44 C43 C42 121.8(5) . . ?
C44 C43 H43 119.1 . . ?
C42 C43 H43 119.1 . . ?
C43 C44 C45 119.8(5) . . ?
C43 C44 H44 120.1 . . ?
C45 C44 H44 120.1 . . ?
C46 C45 N3 108.0(4) . . ?
C46 C45 C44 134.8(5) . . ?
N3 C45 C44 117.2(4) . . ?
C45 C46 C47 105.5(4) . . ?
C45 C46 C54 128.9(4) . . ?
C47 C46 C54 125.7(4) . . ?
C48 C47 C46 110.5(4) . . ?
C48 C47 H47 124.7 . . ?
C46 C47 H47 124.7 . . ?
C47 C48 N3 106.8(4) . . ?
C47 C48 C49 132.2(4) . . ?
N3 C48 C49 121.0(4) . . ?
C50 C49 C48 113.8(4) . . ?
C50 C49 H49A 108.8 . . ?
C48 C49 H49A 108.8 . . ?
C50 C49 H49B 108.8 . . ?
C48 C49 H49B 108.8 . . ?
H49A C49 H49B 107.7 . . ?
C49 C50 C51 111.7(4) . . ?
C49 C50 H50A 109.3 . . ?
C51 C50 H50A 109.3 . . ?
C49 C50 H50B 109.3 . . ?
C51 C50 H50B 109.3 . . ?
H50A C50 H50B 107.9 . . ?
C52 C51 C50 114.2(5) . . ?
C52 C51 H51A 108.7 . . ?
C50 C51 H51A 108.7 . . ?
C52 C51 H51B 108.7 . . ?
C50 C51 H51B 108.7 . . ?
H51A C51 H51B 107.6 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
F8 C53 F9 109.1(5) . . ?
F8 C53 F7 102.5(5) . . ?
F9 C53 F7 102.0(6) . . ?
F8 C53 C42 115.4(6) . . ?
F9 C53 C42 112.8(5) . . ?
F7 C53 C42 113.8(5) . . ?
C59' C54 C55' 117.5(6) . . ?
C59 C54 C55 113.2(6) . . ?
C59' C54 C46 122.7(5) . . ?
C55' C54 C46 119.7(5) . . ?
C59 C54 C46 122.3(5) . . ?
C55 C54 C46 124.4(5) . . ?
C56 C57 O3 114.9(5) . . ?
C58' C57 O3 123.7(6) . . ?
C56 C57 C58 122.0(7) . . ?
O3 C57 C58 123.1(5) . . ?
C58' C57 C56' 117.0(6) . . ?
O3 C57 C56' 119.3(5) . . ?
C62 C61 N4 119.7(4) . . ?
C62 C61 H61 120.1 . . ?
N4 C61 H61 120.1 . . ?
C61 C62 C63 119.6(4) . . ?
C61 C62 C73 120.9(5) . . ?
C63 C62 C73 119.4(5) . . ?
C64 C63 C62 121.0(5) . . ?
C64 C63 H63 119.5 . . ?
C62 C63 H63 119.5 . . ?
C63 C64 C65 120.6(5) . . ?
C63 C64 H64 119.7 . . ?
C65 C64 H64 119.7 . . ?
C66 C65 C64 135.7(5) . . ?
C66 C65 N4 107.7(4) . . ?
C64 C65 N4 116.6(4) . . ?
C65 C66 C67 105.3(4) . . ?
C65 C66 C74 127.8(4) . . ?
C67 C66 C74 126.8(4) . . ?
C68 C67 C66 111.2(4) . . ?
C68 C67 H67 124.4 . . ?
C66 C67 H67 124.4 . . ?
C67 C68 N4 106.6(4) . . ?
C67 C68 C69 132.5(4) . . ?
N4 C68 C69 120.8(4) . . ?
C68 C69 C70 114.4(4) . . ?
C68 C69 H69A 108.7 . . ?
C70 C69 H69A 108.7 . . ?
C68 C69 H69B 108.7 . . ?
C70 C69 H69B 108.7 . . ?
H69A C69 H69B 107.6 . . ?
C69 C70 C71 113.0(4) . . ?
C69 C70 H70A 109.0 . . ?
C71 C70 H70A 109.0 . . ?
C69 C70 H70B 109.0 . . ?
C71 C70 H70B 109.0 . . ?
H70A C70 H70B 107.8 . . ?
C72 C71 C70 114.9(4) . . ?
C72 C71 H71A 108.6 . . ?
C70 C71 H71A 108.6 . . ?
C72 C71 H71B 108.6 . . ?
C70 C71 H71B 108.6 . . ?
H71A C71 H71B 107.5 . . ?
C71 C72 H72A 109.5 . . ?
C71 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C71 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
F11 C73 F12 107.9(5) . . ?
F11 C73 F10 102.1(5) . . ?
F12 C73 F10 102.5(6) . . ?
F11 C73 C62 115.5(6) . . ?
F12 C73 C62 113.6(5) . . ?
F10 C73 C62 113.9(5) . . ?
C79' C74 C75' 117.6(6) . . ?
C79' C74 C66 121.6(5) . . ?
C75' C74 C66 120.7(5) . . ?
C79 C74 C66 122.7(5) . . ?
C79 C74 C75 112.4(6) . . ?
C66 C74 C75 124.9(5) . . ?
C76 C77 O4 115.3(6) . . ?
C78' C77 O4 124.2(6) . . ?
C76 C77 C78 121.4(7) . . ?
O4 C77 C78 123.3(6) . . ?
C78' C77 C76' 116.2(6) . . ?
O4 C77 C76' 119.6(5) . . ?
C56 C55 C54 122.8(7) . . ?
C56 C55 H55 118.6 . . ?
C54 C55 H55 118.6 . . ?
C57 C56 C55 119.4(8) . . ?
C57 C56 H56 120.3 . . ?
C55 C56 H56 120.3 . . ?
C59 C58 C57 119.0(7) . . ?
C59 C58 H58 120.5 . . ?
C57 C58 H58 120.5 . . ?
C58 C59 C54 123.5(7) . . ?
C58 C59 H59 118.3 . . ?
C54 C59 H59 118.3 . . ?
O3 C60 H60A 109.5 . . ?
O3 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
O3 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C76 C75 C74 121.3(7) . . ?
C76 C75 H75 119.4 . . ?
C74 C75 H75 119.3 . . ?
C77 C76 C75 121.3(8) . . ?
C77 C76 H76 119.4 . . ?
C75 C76 H76 119.4 . . ?
C79 C78 C77 118.3(8) . . ?
C79 C78 H78 120.9 . . ?
C77 C78 H78 120.9 . . ?
C78 C79 C74 125.1(7) . . ?
C78 C79 H79 117.5 . . ?
C74 C79 H79 117.5 . . ?
O4 C80 H80A 109.5 . . ?
O4 C80 H80B 109.5 . . ?
H80A C80 H80B 109.5 . . ?
O4 C80 H80C 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C56' C55' C54 119.2(7) . . ?
C56' C55' H55' 120.4 . . ?
C54 C55' H55' 120.4 . . ?
C55' C56' C57 121.5(7) . . ?
C55' C56' H56' 119.3 . . ?
C57 C56' H56' 119.3 . . ?
C57 C58' C59' 120.6(8) . . ?
C57 C58' H58' 119.7 . . ?
C59' C58' H58' 119.7 . . ?
C58' C59' C54 124.1(8) . . ?
C58' C59' H59' 118.0 . . ?
C54 C59' H59' 118.0 . . ?
O3 C60' H60D 109.5 . . ?
O3 C60' H60E 109.5 . . ?
H60D C60' H60E 109.5 . . ?
O3 C60' H60F 109.5 . . ?
H60D C60' H60F 109.5 . . ?
H60E C60' H60F 109.5 . . ?
C76' C75' C74 119.8(7) . . ?
C76' C75' H75' 120.1 . . ?
C74 C75' H75' 120.1 . . ?
C75' C76' C77 121.3(7) . . ?
C75' C76' H76' 119.3 . . ?
C77 C76' H76' 119.3 . . ?
C77 C78' C79' 121.6(8) . . ?
C77 C78' H78' 119.2 . . ?
C79' C78' H78' 119.2 . . ?
C78' C79' C74 123.4(7) . . ?
C78' C79' H79' 118.3 . . ?
C74 C79' H79' 118.3 . . ?
O4 C80' H80D 109.5 . . ?
O4 C80' H80E 109.5 . . ?
H80D C80' H80E 109.5 . . ?
O4 C80' H80F 109.5 . . ?
H80D C80' H80F 109.5 . . ?
H80E C80' H80F 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
C8 N1 C1 C2 -178.0(4) . . . . ?
C5 N1 C1 C2 -1.3(6) . . . . ?
N1 C1 C2 C3 1.1(7) . . . . ?
N1 C1 C2 C13 -179.6(4) . . . . ?
C1 C2 C3 C4 -1.2(7) . . . . ?
C13 C2 C3 C4 179.6(4) . . . . ?
C2 C3 C4 C5 1.4(7) . . . . ?
C1 N1 C5 C6 -175.9(3) . . . . ?
C8 N1 C5 C6 1.4(4) . . . . ?
C1 N1 C5 C4 1.4(5) . . . . ?
C8 N1 C5 C4 178.7(3) . . . . ?
C3 C4 C5 C6 174.9(4) . . . . ?
C3 C4 C5 N1 -1.4(6) . . . . ?
N1 C5 C6 C7 -1.3(4) . . . . ?
C4 C5 C6 C7 -177.9(4) . . . . ?
N1 C5 C6 C14 179.0(4) . . . . ?
C4 C5 C6 C14 2.4(7) . . . . ?
C5 C6 C7 C8 0.8(5) . . . . ?
C14 C6 C7 C8 -179.5(4) . . . . ?
C6 C7 C8 N1 0.0(5) . . . . ?
C6 C7 C8 C9 -177.2(4) . . . . ?
C1 N1 C8 C7 176.2(4) . . . . ?
C5 N1 C8 C7 -0.8(4) . . . . ?
C1 N1 C8 C9 -6.2(6) . . . . ?
C5 N1 C8 C9 176.7(3) . . . . ?
C7 C8 C9 C10 1.9(7) . . . . ?
N1 C8 C9 C10 -175.0(4) . . . . ?
C8 C9 C10 C11 175.3(4) . . . . ?
C9 C10 C11 C12 -179.1(4) . . . . ?
C1 C2 C13 F2 122.7(6) . . . . ?
C3 C2 C13 F2 -58.1(8) . . . . ?
C1 C2 C13 F3 -116.8(6) . . . . ?
C3 C2 C13 F3 62.4(7) . . . . ?
C1 C2 C13 F1 1.4(8) . . . . ?
C3 C2 C13 F1 -179.4(5) . . . . ?
C5 C6 C14 C19 -146.3(4) . . . . ?
C7 C6 C14 C19 34.0(6) . . . . ?
C5 C6 C14 C15 34.0(6) . . . . ?
C7 C6 C14 C15 -145.7(4) . . . . ?
C19 C14 C15 C16 -0.6(6) . . . . ?
C6 C14 C15 C16 179.1(4) . . . . ?
C14 C15 C16 C17 -0.7(6) . . . . ?
C20 O1 C17 C16 169.9(4) . . . . ?
C20 O1 C17 C18 -7.9(6) . . . . ?
C15 C16 C17 O1 -177.4(4) . . . . ?
C15 C16 C17 C18 0.6(6) . . . . ?
O1 C17 C18 C19 178.6(4) . . . . ?
C16 C17 C18 C19 0.8(6) . . . . ?
C15 C14 C19 C18 2.0(6) . . . . ?
C6 C14 C19 C18 -177.7(4) . . . . ?
C17 C18 C19 C14 -2.1(6) . . . . ?
C28 N2 C21 C22 177.1(4) . . . . ?
C25 N2 C21 C22 -4.4(6) . . . . ?
N2 C21 C22 C23 0.8(6) . . . . ?
N2 C21 C22 C33 -179.4(4) . . . . ?
C21 C22 C23 C24 1.7(7) . . . . ?
C33 C22 C23 C24 -178.1(4) . . . . ?
C22 C23 C24 C25 -0.7(6) . . . . ?
C23 C24 C25 C26 -177.6(4) . . . . ?
C23 C24 C25 N2 -2.7(6) . . . . ?
C21 N2 C25 C24 5.3(5) . . . . ?
C28 N2 C25 C24 -175.9(3) . . . . ?
C21 N2 C25 C26 -178.5(3) . . . . ?
C28 N2 C25 C26 0.3(4) . . . . ?
C24 C25 C26 C27 174.3(5) . . . . ?
N2 C25 C26 C27 -1.0(4) . . . . ?
C24 C25 C26 C34 -4.3(7) . . . . ?
N2 C25 C26 C34 -179.6(4) . . . . ?
C25 C26 C27 C28 1.3(5) . . . . ?
C34 C26 C27 C28 180.0(4) . . . . ?
C26 C27 C28 N2 -1.1(5) . . . . ?
C26 C27 C28 C29 180.0(4) . . . . ?
C21 N2 C28 C27 179.2(4) . . . . ?
C25 N2 C28 C27 0.5(4) . . . . ?
C21 N2 C28 C29 -1.8(6) . . . . ?
C25 N2 C28 C29 179.5(3) . . . . ?
C27 C28 C29 C30 1.9(7) . . . . ?
N2 C28 C29 C30 -176.8(4) . . . . ?
C28 C29 C30 C31 173.8(4) . . . . ?
C29 C30 C31 C32 -178.9(5) . . . . ?
C21 C22 C33 F6 -115.6(6) . . . . ?
C23 C22 C33 F6 64.2(7) . . . . ?
C21 C22 C33 F5 120.5(5) . . . . ?
C23 C22 C33 F5 -59.7(6) . . . . ?
C21 C22 C33 F4 4.4(7) . . . . ?
C23 C22 C33 F4 -175.7(4) . . . . ?
C25 C26 C34 C39 146.8(4) . . . . ?
C27 C26 C34 C39 -31.6(6) . . . . ?
C25 C26 C34 C35 -35.6(6) . . . . ?
C27 C26 C34 C35 146.0(4) . . . . ?
C39 C34 C35 C36 -1.1(6) . . . . ?
C26 C34 C35 C36 -178.8(4) . . . . ?
C34 C35 C36 C37 0.2(6) . . . . ?
C40 O2 C37 C38 7.0(6) . . . . ?
C40 O2 C37 C36 -172.1(4) . . . . ?
C35 C36 C37 O2 -179.2(4) . . . . ?
C35 C36 C37 C38 1.7(6) . . . . ?
O2 C37 C38 C39 178.4(4) . . . . ?
C36 C37 C38 C39 -2.5(6) . . . . ?
C35 C34 C39 C38 0.2(6) . . . . ?
C26 C34 C39 C38 177.9(4) . . . . ?
C37 C38 C39 C34 1.6(6) . . . . ?
C48 N3 C41 C42 179.7(4) . . . . ?
C45 N3 C41 C42 -1.9(6) . . . . ?
N3 C41 C42 C43 -0.7(6) . . . . ?
N3 C41 C42 C53 179.8(4) . . . . ?
C41 C42 C43 C44 2.8(7) . . . . ?
C53 C42 C43 C44 -177.7(5) . . . . ?
C42 C43 C44 C45 -2.3(7) . . . . ?
C41 N3 C45 C46 -178.2(3) . . . . ?
C48 N3 C45 C46 0.5(4) . . . . ?
C41 N3 C45 C44 2.4(5) . . . . ?
C48 N3 C45 C44 -178.9(3) . . . . ?
C43 C44 C45 C46 -179.5(4) . . . . ?
C43 C44 C45 N3 -0.3(6) . . . . ?
N3 C45 C46 C47 -0.5(4) . . . . ?
C44 C45 C46 C47 178.7(4) . . . . ?
N3 C45 C46 C54 178.9(3) . . . . ?
C44 C45 C46 C54 -1.9(7) . . . . ?
C45 C46 C47 C48 0.4(4) . . . . ?
C54 C46 C47 C48 -179.0(4) . . . . ?
C46 C47 C48 N3 -0.2(4) . . . . ?
C46 C47 C48 C49 -178.0(4) . . . . ?
C41 N3 C48 C47 178.4(4) . . . . ?
C45 N3 C48 C47 -0.2(4) . . . . ?
C41 N3 C48 C49 -3.5(6) . . . . ?
C45 N3 C48 C49 177.9(3) . . . . ?
C47 C48 C49 C50 1.5(7) . . . . ?
N3 C48 C49 C50 -176.0(4) . . . . ?
C48 C49 C50 C51 174.5(4) . . . . ?
C49 C50 C51 C52 -178.3(5) . . . . ?
C41 C42 C53 F8 -115.0(7) . . . . ?
C43 C42 C53 F8 65.5(8) . . . . ?
C41 C42 C53 F9 118.7(6) . . . . ?
C43 C42 C53 F9 -60.8(8) . . . . ?
C41 C42 C53 F7 3.1(8) . . . . ?
C43 C42 C53 F7 -176.4(5) . . . . ?
C45 C46 C54 C59' 146.9(6) . . . . ?
C47 C46 C54 C59' -33.8(7) . . . . ?
C45 C46 C54 C55' -35.3(7) . . . . ?
C47 C46 C54 C55' 144.0(5) . . . . ?
C45 C46 C54 C59 -146.2(5) . . . . ?
C47 C46 C54 C59 33.1(7) . . . . ?
C45 C46 C54 C55 35.7(7) . . . . ?
C47 C46 C54 C55 -145.0(5) . . . . ?
C60' O3 C57 C56 132.5(18) . . . . ?
C60 O3 C57 C56 161.5(16) . . . . ?
C60' O3 C57 C58' 22.5(19) . . . . ?
C60 O3 C57 C58' 51.5(17) . . . . ?
C60' O3 C57 C58 -47.0(19) . . . . ?
C60 O3 C57 C58 -18.0(17) . . . . ?
C60' O3 C57 C56' -158.3(18) . . . . ?
C60 O3 C57 C56' -129.3(16) . . . . ?
C68 N4 C61 C62 179.0(4) . . . . ?
C65 N4 C61 C62 -2.7(6) . . . . ?
N4 C61 C62 C63 1.3(6) . . . . ?
N4 C61 C62 C73 -179.9(4) . . . . ?
C61 C62 C63 C64 0.4(7) . . . . ?
C73 C62 C63 C64 -178.5(5) . . . . ?
C62 C63 C64 C65 -0.5(7) . . . . ?
C63 C64 C65 C66 179.1(4) . . . . ?
C63 C64 C65 N4 -0.8(6) . . . . ?
C61 N4 C65 C66 -177.4(3) . . . . ?
C68 N4 C65 C66 1.1(4) . . . . ?
C61 N4 C65 C64 2.5(5) . . . . ?
C68 N4 C65 C64 -179.0(3) . . . . ?
C64 C65 C66 C67 178.8(5) . . . . ?
N4 C65 C66 C67 -1.4(4) . . . . ?
C64 C65 C66 C74 -1.3(8) . . . . ?
N4 C65 C66 C74 178.6(3) . . . . ?
C65 C66 C67 C68 1.2(4) . . . . ?
C74 C66 C67 C68 -178.8(4) . . . . ?
C66 C67 C68 N4 -0.5(4) . . . . ?
C66 C67 C68 C69 -178.1(4) . . . . ?
C61 N4 C68 C67 178.1(4) . . . . ?
C65 N4 C68 C67 -0.4(4) . . . . ?
C61 N4 C68 C69 -4.0(6) . . . . ?
C65 N4 C68 C69 177.5(3) . . . . ?
C67 C68 C69 C70 1.1(7) . . . . ?
N4 C68 C69 C70 -176.2(4) . . . . ?
C68 C69 C70 C71 174.6(4) . . . . ?
C69 C70 C71 C72 -179.5(5) . . . . ?
C61 C62 C73 F11 -112.8(7) . . . . ?
C63 C62 C73 F11 66.0(7) . . . . ?
C61 C62 C73 F12 121.7(6) . . . . ?
C63 C62 C73 F12 -59.5(7) . . . . ?
C61 C62 C73 F10 4.9(8) . . . . ?
C63 C62 C73 F10 -176.3(5) . . . . ?
C65 C66 C74 C79' 146.8(6) . . . . ?
C67 C66 C74 C79' -33.3(7) . . . . ?
C65 C66 C74 C75' -36.6(7) . . . . ?
C67 C66 C74 C75' 143.3(5) . . . . ?
C65 C66 C74 C79 -146.2(6) . . . . ?
C67 C66 C74 C79 33.7(7) . . . . ?
C65 C66 C74 C75 36.5(7) . . . . ?
C67 C66 C74 C75 -143.5(5) . . . . ?
C80' O4 C77 C76 123.9(10) . . . . ?
C80 O4 C77 C76 163.1(8) . . . . ?
C80' O4 C77 C78' 15.9(12) . . . . ?
C80 O4 C77 C78' 55.1(10) . . . . ?
C80' O4 C77 C78 -54.0(11) . . . . ?
C80 O4 C77 C78 -14.8(10) . . . . ?
C80' O4 C77 C76' -165.5(10) . . . . ?
C80 O4 C77 C76' -126.3(8) . . . . ?
C59' C54 C55 C56 49.1(9) . . . . ?
C55' C54 C55 C56 -75.8(9) . . . . ?
C59 C54 C55 C56 -1.0(10) . . . . ?
C46 C54 C55 C56 177.3(6) . . . . ?
C58' C57 C56 C55 -54.9(9) . . . . ?
O3 C57 C56 C55 176.5(6) . . . . ?
C58 C57 C56 C55 -4.0(11) . . . . ?
C56' C57 C56 C55 65.5(8) . . . . ?
C54 C55 C56 C57 3.4(12) . . . . ?
C56 C57 C58 C59 2.2(12) . . . . ?
C58' C57 C58 C59 70.2(9) . . . . ?
O3 C57 C58 C59 -178.4(6) . . . . ?
C56' C57 C58 C59 -52.7(9) . . . . ?
C57 C58 C59 C54 0.4(13) . . . . ?
C59' C54 C59 C58 -69.3(9) . . . . ?
C55' C54 C59 C58 55.1(9) . . . . ?
C55 C54 C59 C58 -0.9(11) . . . . ?
C46 C54 C59 C58 -179.2(7) . . . . ?
C79' C74 C75 C76 49.7(8) . . . . ?
C75' C74 C75 C76 -74.9(8) . . . . ?
C79 C74 C75 C76 -0.9(10) . . . . ?
C66 C74 C75 C76 176.5(6) . . . . ?
C78' C77 C76 C75 -55.4(9) . . . . ?
O4 C77 C76 C75 176.5(7) . . . . ?
C78 C77 C76 C75 -5.6(12) . . . . ?
C76' C77 C76 C75 65.0(8) . . . . ?
C74 C75 C76 C77 3.4(12) . . . . ?
C76 C77 C78 C79 5.2(12) . . . . ?
C78' C77 C78 C79 70.9(9) . . . . ?
O4 C77 C78 C79 -177.1(7) . . . . ?
C76' C77 C78 C79 -51.0(9) . . . . ?
C77 C78 C79 C74 -2.8(14) . . . . ?
C79' C74 C79 C78 -68.3(9) . . . . ?
C75' C74 C79 C78 57.4(10) . . . . ?
C66 C74 C79 C78 -176.8(7) . . . . ?
C75 C74 C79 C78 0.8(11) . . . . ?
C59' C54 C55' C56' -2.4(10) . . . . ?
C59 C54 C55' C56' -52.4(8) . . . . ?
C55 C54 C55' C56' 65.0(8) . . . . ?
C46 C54 C55' C56' 179.7(6) . . . . ?
C54 C55' C56' C57 0.9(11) . . . . ?
C56 C57 C56' C55' -73.4(9) . . . . ?
C58' C57 C56' C55' 1.8(11) . . . . ?
O3 C57 C56' C55' -177.4(6) . . . . ?
C58 C57 C56' C55' 53.9(9) . . . . ?
C56 C57 C58' C59' 54.7(9) . . . . ?
O3 C57 C58' C59' 176.2(7) . . . . ?
C58 C57 C58' C59' -73.5(9) . . . . ?
C56' C57 C58' C59' -3.0(12) . . . . ?
C57 C58' C59' C54 1.6(14) . . . . ?
C55' C54 C59' C58' 1.3(12) . . . . ?
C59 C54 C59' C58' 69.9(9) . . . . ?
C55 C54 C59' C58' -51.3(9) . . . . ?
C46 C54 C59' C58' 179.1(7) . . . . ?
C79' C74 C75' C76' -3.7(10) . . . . ?
C79 C74 C75' C76' -52.9(8) . . . . ?
C66 C74 C75' C76' 179.6(6) . . . . ?
C75 C74 C75' C76' 64.4(7) . . . . ?
C74 C75' C76' C77 1.4(11) . . . . ?
C76 C77 C76' C75' -73.0(8) . . . . ?
C78' C77 C76' C75' 1.0(10) . . . . ?
O4 C77 C76' C75' -177.7(6) . . . . ?
C78 C77 C76' C75' 53.4(9) . . . . ?
C76 C77 C78' C79' 56.8(9) . . . . ?
O4 C77 C78' C79' 177.5(7) . . . . ?
C78 C77 C78' C79' -72.1(9) . . . . ?
C76' C77 C78' C79' -1.1(11) . . . . ?
C77 C78' C79' C74 -1.3(13) . . . . ?
C75' C74 C79' C78' 3.7(11) . . . . ?
C79 C74 C79' C78' 70.0(9) . . . . ?
C66 C74 C79' C78' -179.6(7) . . . . ?
C75 C74 C79' C78' -50.1(9) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C80 H80C F11 0.96 2.59 3.168(16) 118.6 2_575
C60 H60C F8 0.96 2.35 3.124(18) 137.3 2_675

_refine_diff_density_max         0.482
_refine_diff_density_min         -0.273
_refine_diff_density_rms         0.053

_shelxl_version_number           2013-4



####################################################################### 
# 
# 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_mo_dm15042_0m
_database_code_depnum_ccdc_archive 'CCDC 1047518'
_audit_update_record             
;
2015-02-05 deposited with the CCDC.
2015-03-10 downloaded from the CCDC.
;
_audit_creation_date             2015-01-13
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.07.22 svn.r2960 for OlexSys, GUI svn.r4862)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C21 H32 N O2, Cl'
_chemical_formula_sum            'C21 H31 Cl N O2'
_chemical_formula_weight         364.92
_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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   7.085(2)
_cell_length_b                   12.661(4)
_cell_length_c                   12.767(4)
_cell_angle_alpha                94.479(5)
_cell_angle_beta                 93.887(6)
_cell_angle_gamma                100.786(6)
_cell_volume                     1117.5(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1501
_cell_measurement_temperature    130
_cell_measurement_theta_max      24.50
_cell_measurement_theta_min      2.19
_shelx_estimated_absorpt_T_max   0.982
_shelx_estimated_absorpt_T_min   0.964
_exptl_absorpt_coefficient_mu    0.183
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.5674
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0789 before and 0.0565 after correction.
The Ratio of minimum to maximum transmission is 0.7605.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.085
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             394
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0549
_diffrn_reflns_av_unetI/netI     0.1057
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            11521
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.065
_diffrn_reflns_theta_min         1.606
_diffrn_ambient_temperature      130
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4046
_reflns_number_total             6966
_reflns_special_details          
;
 Data were apparently pre-merged, so _diffrn_reflns_number
 etc. will have to be added later.
 
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v7.68A (Bruker, 2009)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.801
_refine_diff_density_min         -0.625
_refine_diff_density_rms         0.089
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.881
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     228
_refine_ls_number_reflns         6966
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1112
_refine_ls_R_factor_gt           0.0714
_refine_ls_restrained_S_all      0.881
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1135P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1817
_refine_ls_wR_factor_ref         0.2013
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 N1(H1), C5(H5), C6(H6), C8(H8)
2.b Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C7(H7A,H7B), C9(H9A,H9B),
 C10(H10A,H10B), C11(H11A,H11B), C20(H20A,H20B)
2.c Aromatic/amide H refined with riding coordinates:
 C14(H14), C15(H15), C17(H17), C18(H18)
2.d Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C21(H21A,H21B,H21C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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 0.6930(2) 0.67333(13) 0.51429(13) 0.0318(4) Uani 1 1 d . . . . .
O2 O 0.4181(2) 0.62285(16) 0.41072(16) 0.0470(5) Uani 1 1 d . . . . .
N1 N 0.8212(2) 0.14802(14) 0.11889(13) 0.0212(4) Uani 1 1 d . . . . .
H1 H 0.6852 0.1584 0.1223 0.025 Uiso 1 1 calc R . . . .
C1 C 0.8229(3) 0.03048(18) 0.12212(17) 0.0264(5) Uani 1 1 d . . . . .
H1A H 0.9567 0.0181 0.1207 0.032 Uiso 1 1 calc R . . . .
H1B H 0.7451 -0.0112 0.0599 0.032 Uiso 1 1 calc R . . . .
C2 C 0.7394(3) -0.00645(19) 0.22256(19) 0.0303(5) Uani 1 1 d . . . . .
H2A H 0.7482 -0.0830 0.2275 0.036 Uiso 1 1 calc R . . . .
H2B H 0.6013 -0.0017 0.2192 0.036 Uiso 1 1 calc R . . . .
C3 C 0.8433(4) 0.06074(19) 0.32083(19) 0.0323(5) Uani 1 1 d . . . . .
H3A H 0.9759 0.0467 0.3308 0.039 Uiso 1 1 calc R . . . .
H3B H 0.7752 0.0388 0.3832 0.039 Uiso 1 1 calc R . . . .
C4 C 0.8527(3) 0.18209(19) 0.31274(17) 0.0288(5) Uani 1 1 d . . . . .
H4A H 0.7213 0.1984 0.3122 0.035 Uiso 1 1 calc R . . . .
H4B H 0.9318 0.2242 0.3744 0.035 Uiso 1 1 calc R . . . .
C5 C 0.9411(3) 0.21299(17) 0.21203(16) 0.0232(4) Uani 1 1 d . . . . .
H5 H 1.0701 0.1916 0.2144 0.028 Uiso 1 1 calc R . . . .
C6 C 0.9716(3) 0.33120(18) 0.18254(17) 0.0256(4) Uani 1 1 d . . . . .
H6 H 1.1128 0.3621 0.1939 0.031 Uiso 1 1 calc R . . . .
C7 C 0.9151(4) 0.31964(18) 0.06260(18) 0.0298(5) Uani 1 1 d . . . . .
H7A H 0.7897 0.3416 0.0478 0.036 Uiso 1 1 calc R . . . .
H7B H 1.0140 0.3656 0.0261 0.036 Uiso 1 1 calc R . . . .
C8 C 0.9010(3) 0.20078(17) 0.02514(16) 0.0244(4) Uani 1 1 d . . . . .
H8 H 1.0339 0.1865 0.0180 0.029 Uiso 1 1 calc R . . . .
C9 C 0.7778(3) 0.15955(18) -0.07664(17) 0.0263(5) Uani 1 1 d . . . . .
H9A H 0.6511 0.1814 -0.0732 0.032 Uiso 1 1 calc R . . . .
H9B H 0.7550 0.0797 -0.0845 0.032 Uiso 1 1 calc R . . . .
C10 C 0.8715(3) 0.2026(2) -0.17244(17) 0.0300(5) Uani 1 1 d . . . . .
H10A H 1.0083 0.1950 -0.1675 0.036 Uiso 1 1 calc R . . . .
H10B H 0.8683 0.2804 -0.1723 0.036 Uiso 1 1 calc R . . . .
C11 C 0.7715(4) 0.1437(2) -0.27578(18) 0.0351(5) Uani 1 1 d . . . . .
H11A H 0.7637 0.0651 -0.2729 0.042 Uiso 1 1 calc R . . . .
H11B H 0.6381 0.1569 -0.2836 0.042 Uiso 1 1 calc R . . . .
C12 C 0.8733(4) 0.1784(2) -0.3717(2) 0.0427(6) Uani 1 1 d . . . . .
H12A H 0.8681 0.2541 -0.3800 0.064 Uiso 1 1 calc GR . . . .
H12B H 0.8094 0.1331 -0.4346 0.064 Uiso 1 1 calc GR . . . .
H12C H 1.0081 0.1703 -0.3625 0.064 Uiso 1 1 calc GR . . . .
C13 C 0.8674(3) 0.40457(17) 0.24749(17) 0.0246(4) Uani 1 1 d . . . . .
C14 C 0.6699(3) 0.40271(18) 0.22927(19) 0.0283(5) Uani 1 1 d . . . . .
H14 H 0.5959 0.3540 0.1747 0.034 Uiso 1 1 calc R . . . .
C15 C 0.5811(3) 0.47135(18) 0.29020(18) 0.0287(5) Uani 1 1 d . . . . .
H15 H 0.4473 0.4700 0.2761 0.034 Uiso 1 1 calc R . . . .
C16 C 0.6851(3) 0.54186(17) 0.37136(17) 0.0253(4) Uani 1 1 d . . . . .
C17 C 0.8813(3) 0.54367(19) 0.39142(18) 0.0285(5) Uani 1 1 d . . . . .
H17 H 0.9539 0.5911 0.4473 0.034 Uiso 1 1 calc R . . . .
C18 C 0.9708(3) 0.47589(19) 0.32948(19) 0.0287(5) Uani 1 1 d . . . . .
H18 H 1.1050 0.4781 0.3432 0.034 Uiso 1 1 calc R . . . .
C19 C 0.5828(3) 0.61558(17) 0.43227(18) 0.0276(5) Uani 1 1 d . . . . .
C20 C 0.6056(4) 0.7509(2) 0.5747(2) 0.0341(5) Uani 1 1 d . . . . .
H20A H 0.6643 0.7618 0.6483 0.041 Uiso 1 1 calc R . . . .
H20B H 0.4659 0.7221 0.5759 0.041 Uiso 1 1 calc R . . . .
C21 C 0.6337(4) 0.8564(2) 0.5278(2) 0.0394(6) Uani 1 1 d . . . . .
H21A H 0.7715 0.8826 0.5221 0.059 Uiso 1 1 calc GR . . . .
H21B H 0.5834 0.9090 0.5730 0.059 Uiso 1 1 calc GR . . . .
H21C H 0.5646 0.8470 0.4576 0.059 Uiso 1 1 calc GR . . . .
Cl1 Cl 1.38356(7) 0.15090(4) 0.11772(4) 0.02750(16) Uani 1 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 C19 1.340(3) . ?
O1 C20 1.455(3) . ?
O2 C19 1.203(3) . ?
N1 H1 1.0000 . ?
N1 C1 1.494(3) . ?
N1 C5 1.504(3) . ?
N1 C8 1.508(3) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.519(3) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.521(3) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.537(3) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.515(3) . ?
C5 H5 1.0000 . ?
C5 C6 1.551(3) . ?
C6 H6 1.0000 . ?
C6 C7 1.545(3) . ?
C6 C13 1.522(3) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.526(3) . ?
C8 H8 1.0000 . ?
C8 C9 1.514(3) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.521(3) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.523(3) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.515(3) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.398(3) . ?
C13 C18 1.396(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.386(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.385(3) . ?
C16 C17 1.392(3) . ?
C16 C19 1.489(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.389(3) . ?
C18 H18 0.9500 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C21 1.491(4) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C19 O1 C20 116.25(18) . . ?
C1 N1 H1 108.2 . . ?
C1 N1 C5 110.79(16) . . ?
C1 N1 C8 116.99(16) . . ?
C5 N1 H1 108.2 . . ?
C5 N1 C8 104.00(15) . . ?
C8 N1 H1 108.2 . . ?
N1 C1 H1A 109.9 . . ?
N1 C1 H1B 109.9 . . ?
N1 C1 C2 108.74(17) . . ?
H1A C1 H1B 108.3 . . ?
C2 C1 H1A 109.9 . . ?
C2 C1 H1B 109.9 . . ?
C1 C2 H2A 109.1 . . ?
C1 C2 H2B 109.1 . . ?
C1 C2 C3 112.41(19) . . ?
H2A C2 H2B 107.9 . . ?
C3 C2 H2A 109.1 . . ?
C3 C2 H2B 109.1 . . ?
C2 C3 H3A 109.3 . . ?
C2 C3 H3B 109.3 . . ?
C2 C3 C4 111.57(19) . . ?
H3A C3 H3B 108.0 . . ?
C4 C3 H3A 109.3 . . ?
C4 C3 H3B 109.3 . . ?
C3 C4 H4A 109.9 . . ?
C3 C4 H4B 109.9 . . ?
H4A C4 H4B 108.3 . . ?
C5 C4 C3 108.99(18) . . ?
C5 C4 H4A 109.9 . . ?
C5 C4 H4B 109.9 . . ?
N1 C5 C4 109.59(17) . . ?
N1 C5 H5 107.0 . . ?
N1 C5 C6 104.53(16) . . ?
C4 C5 H5 107.0 . . ?
C4 C5 C6 120.99(18) . . ?
C6 C5 H5 107.0 . . ?
C5 C6 H6 107.6 . . ?
C7 C6 C5 103.91(16) . . ?
C7 C6 H6 107.6 . . ?
C13 C6 C5 114.73(18) . . ?
C13 C6 H6 107.6 . . ?
C13 C6 C7 115.02(19) . . ?
C6 C7 H7A 110.4 . . ?
C6 C7 H7B 110.4 . . ?
H7A C7 H7B 108.6 . . ?
C8 C7 C6 106.47(18) . . ?
C8 C7 H7A 110.4 . . ?
C8 C7 H7B 110.4 . . ?
N1 C8 C7 100.59(16) . . ?
N1 C8 H8 108.9 . . ?
N1 C8 C9 112.54(17) . . ?
C7 C8 H8 108.9 . . ?
C9 C8 C7 116.45(19) . . ?
C9 C8 H8 108.9 . . ?
C8 C9 H9A 109.2 . . ?
C8 C9 H9B 109.2 . . ?
C8 C9 C10 112.22(18) . . ?
H9A C9 H9B 107.9 . . ?
C10 C9 H9A 109.2 . . ?
C10 C9 H9B 109.2 . . ?
C9 C10 H10A 109.1 . . ?
C9 C10 H10B 109.1 . . ?
C9 C10 C11 112.52(19) . . ?
H10A C10 H10B 107.8 . . ?
C11 C10 H10A 109.1 . . ?
C11 C10 H10B 109.1 . . ?
C10 C11 H11A 108.9 . . ?
C10 C11 H11B 108.9 . . ?
H11A C11 H11B 107.7 . . ?
C12 C11 C10 113.4(2) . . ?
C12 C11 H11A 108.9 . . ?
C12 C11 H11B 108.9 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 C6 122.52(19) . . ?
C14 C13 C18 118.1(2) . . ?
C18 C13 C6 119.33(19) . . ?
C13 C14 H14 119.7 . . ?
C15 C14 C13 120.5(2) . . ?
C15 C14 H14 119.7 . . ?
C14 C15 H15 119.6 . . ?
C14 C15 C16 120.9(2) . . ?
C16 C15 H15 119.6 . . ?
C15 C16 C17 119.3(2) . . ?
C15 C16 C19 118.3(2) . . ?
C17 C16 C19 122.3(2) . . ?
C16 C17 H17 120.1 . . ?
C18 C17 C16 119.8(2) . . ?
C18 C17 H17 120.1 . . ?
C13 C18 H18 119.3 . . ?
C17 C18 C13 121.3(2) . . ?
C17 C18 H18 119.3 . . ?
O1 C19 C16 113.11(19) . . ?
O2 C19 O1 123.1(2) . . ?
O2 C19 C16 123.8(2) . . ?
O1 C20 H20A 109.4 . . ?
O1 C20 H20B 109.4 . . ?
O1 C20 C21 111.0(2) . . ?
H20A C20 H20B 108.0 . . ?
C21 C20 H20A 109.4 . . ?
C21 C20 H20B 109.4 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 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 -55.0(2) . . . . ?
N1 C5 C6 C7 -15.4(2) . . . . ?
N1 C5 C6 C13 111.01(19) . . . . ?
N1 C8 C9 C10 -172.94(18) . . . . ?
C1 N1 C5 C4 -64.0(2) . . . . ?
C1 N1 C5 C6 164.96(16) . . . . ?
C1 N1 C8 C7 -168.06(17) . . . . ?
C1 N1 C8 C9 67.3(2) . . . . ?
C1 C2 C3 C4 53.0(3) . . . . ?
C2 C3 C4 C5 -54.0(3) . . . . ?
C3 C4 C5 N1 59.0(2) . . . . ?
C3 C4 C5 C6 -179.34(19) . . . . ?
C4 C5 C6 C7 -139.4(2) . . . . ?
C4 C5 C6 C13 -13.0(3) . . . . ?
C5 N1 C1 C2 60.4(2) . . . . ?
C5 N1 C8 C7 -45.5(2) . . . . ?
C5 N1 C8 C9 -170.18(17) . . . . ?
C5 C6 C7 C8 -12.6(2) . . . . ?
C5 C6 C13 C14 -77.8(3) . . . . ?
C5 C6 C13 C18 101.4(2) . . . . ?
C6 C7 C8 N1 35.5(2) . . . . ?
C6 C7 C8 C9 157.41(18) . . . . ?
C6 C13 C14 C15 -179.8(2) . . . . ?
C6 C13 C18 C17 -179.4(2) . . . . ?
C7 C6 C13 C14 42.6(3) . . . . ?
C7 C6 C13 C18 -138.2(2) . . . . ?
C7 C8 C9 C10 71.7(2) . . . . ?
C8 N1 C1 C2 179.35(17) . . . . ?
C8 N1 C5 C4 169.51(17) . . . . ?
C8 N1 C5 C6 38.45(19) . . . . ?
C8 C9 C10 C11 167.7(2) . . . . ?
C9 C10 C11 C12 -174.8(2) . . . . ?
C13 C6 C7 C8 -138.87(19) . . . . ?
C13 C14 C15 C16 -1.1(4) . . . . ?
C14 C13 C18 C17 -0.2(3) . . . . ?
C14 C15 C16 C17 0.2(4) . . . . ?
C14 C15 C16 C19 178.5(2) . . . . ?
C15 C16 C17 C18 0.7(4) . . . . ?
C15 C16 C19 O1 174.6(2) . . . . ?
C15 C16 C19 O2 -5.3(4) . . . . ?
C16 C17 C18 C13 -0.7(4) . . . . ?
C17 C16 C19 O1 -7.2(3) . . . . ?
C17 C16 C19 O2 173.0(2) . . . . ?
C18 C13 C14 C15 1.0(3) . . . . ?
C19 O1 C20 C21 -86.9(2) . . . . ?
C19 C16 C17 C18 -177.6(2) . . . . ?
C20 O1 C19 O2 -2.9(3) . . . . ?
C20 O1 C19 C16 177.22(19) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.500 0.500 0.000 169.2 39.5 ?

_olex2_submission_special_instructions 'No special instructions were received'
