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

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

data_zzh-1-2b
_database_code_depnum_ccdc_archive 'CCDC 1511555'
_audit_update_record             
;
2016-10-26 deposited with the CCDC.
2017-06-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C80 H68 N4 O8'
_chemical_formula_weight         1213.38

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

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P21/c

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   10.3910(4)
_cell_length_b                   17.2188(6)
_cell_length_c                   8.7009(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 98.489(4)
_cell_angle_gamma                90.00
_cell_volume                     1539.71(10)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2438
_cell_measurement_theta_min      6.71
_cell_measurement_theta_max      62.79

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.309
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             640
_exptl_absorpt_coefficient_mu    0.673
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  bruker
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            5497
_diffrn_reflns_av_R_equivalents  0.0195
_diffrn_reflns_av_sigmaI/netI    0.0203
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         6.71
_diffrn_reflns_theta_max         62.79
_reflns_number_total             2438
_reflns_number_gt                2095
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         2438
_refine_ls_number_parameters     272
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0450
_refine_ls_R_factor_gt           0.0388
_refine_ls_wR_factor_ref         0.1278
_refine_ls_wR_factor_gt          0.1190
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_restrained_S_all      1.020
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.83904(12) 0.49177(7) 0.75296(13) 0.0483(3) Uani 1 1 d . . .
H3A H 0.8888 0.4999 0.8395 0.058 Uiso 1 1 calc R . .
O1 O 0.90243(11) 0.57155(7) 0.06338(11) 0.0696(4) Uani 1 1 d . . .
O2 O 0.77211(10) 0.66855(6) 0.11022(11) 0.0567(3) Uani 1 1 d . . .
C1 C 0.84769(12) 0.52891(7) 0.61584(14) 0.0413(3) Uani 1 1 d . . .
C2 C 0.75024(12) 0.50157(8) 0.50057(15) 0.0442(3) Uani 1 1 d . . .
C3 C 0.57223(16) 0.39577(10) 0.5259(2) 0.0654(4) Uani 1 1 d . . .
H21 H 0.5270(19) 0.3983(10) 0.417(2) 0.073(5) Uiso 1 1 d . . .
C4 C 0.53270(19) 0.34393(12) 0.6299(3) 0.0803(6) Uani 1 1 d . . .
H23 H 0.456(2) 0.3114(12) 0.593(2) 0.084(6) Uiso 1 1 d . . .
C5 C 0.5951(2) 0.33952(11) 0.7823(3) 0.0782(5) Uani 1 1 d . . .
H22 H 0.5646(19) 0.3041(12) 0.858(2) 0.082(5) Uiso 1 1 d . . .
C6 C 0.69817(18) 0.38714(10) 0.8354(2) 0.0651(5) Uani 1 1 d . . .
H15 H 0.7420(16) 0.3858(9) 0.946(2) 0.063(4) Uiso 1 1 d . . .
C7 C 0.73809(14) 0.43942(8) 0.73036(17) 0.0500(4) Uani 1 1 d . . .
C8 C 0.67814(13) 0.44439(8) 0.57494(17) 0.0491(4) Uani 1 1 d . . .
C9 C 0.93997(13) 0.58582(7) 0.58762(15) 0.0423(3) Uani 1 1 d . . .
C10 C 1.03604(13) 0.61604(9) 0.70365(16) 0.0495(4) Uani 1 1 d . . .
H13 H 1.0400(15) 0.5974(9) 0.813(2) 0.057(4) Uiso 1 1 d . . .
C11 C 1.12223(15) 0.66988(9) 0.66690(18) 0.0561(4) Uani 1 1 d . . .
H18 H 1.1923(16) 0.6891(9) 0.7520(18) 0.060(4) Uiso 1 1 d . . .
C12 C 1.11742(15) 0.69551(9) 0.51440(18) 0.0564(4) Uani 1 1 d . . .
H17 H 1.1820(19) 0.7329(11) 0.488(2) 0.074(5) Uiso 1 1 d . . .
C13 C 1.02484(14) 0.66746(8) 0.39949(18) 0.0500(4) Uani 1 1 d . . .
H9 H 1.0248(14) 0.6858(9) 0.2933(19) 0.055(4) Uiso 1 1 d . . .
C14 C 0.93334(12) 0.61182(7) 0.43186(14) 0.0416(3) Uani 1 1 d . . .
C15 C 0.83566(13) 0.58090(7) 0.31375(15) 0.0440(3) Uani 1 1 d . . .
C16 C 0.74404(12) 0.52794(8) 0.34505(15) 0.0457(4) Uani 1 1 d . . .
C17 C 0.64230(17) 0.49644(11) 0.2207(2) 0.0605(4) Uani 1 1 d . . .
H19A H 0.6443(19) 0.5166(12) 0.118(3) 0.090(6) Uiso 1 1 d . . .
H19B H 0.556(2) 0.5035(13) 0.244(2) 0.096(7) Uiso 1 1 d . . .
H19C H 0.650(2) 0.4403(13) 0.212(2) 0.086(6) Uiso 1 1 d . . .
C18 C 0.84099(13) 0.60499(8) 0.15003(16) 0.0472(4) Uani 1 1 d . . .
C19 C 0.77015(18) 0.69785(11) -0.0485(2) 0.0650(4) Uani 1 1 d . . .
H20A H 0.8557(19) 0.6872(10) -0.079(2) 0.075(5) Uiso 1 1 d . . .
H20B H 0.7534(19) 0.7572(12) -0.031(2) 0.083(6) Uiso 1 1 d . . .
C20 C 0.6632(2) 0.66143(12) -0.1562(2) 0.0748(5) Uani 1 1 d . . .
H16A H 0.579(2) 0.6678(14) -0.120(3) 0.102(7) Uiso 1 1 d . . .
H16B H 0.682(2) 0.6037(14) -0.166(3) 0.100(7) Uiso 1 1 d . . .
H16C H 0.654(2) 0.6855(13) -0.262(3) 0.102(7) Uiso 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
N1 C1 1.3683(17) . ?
N1 C7 1.3751(18) . ?
O1 C18 1.2040(17) . ?
O2 C18 1.3255(16) . ?
O2 C19 1.4672(19) . ?
C1 C2 1.3975(18) . ?
C1 C9 1.4176(19) . ?
C2 C16 1.4197(19) . ?
C2 C8 1.447(2) . ?
C3 C4 1.376(3) . ?
C3 C8 1.398(2) . ?
C4 C5 1.390(3) . ?
C5 C6 1.373(3) . ?
C6 C7 1.389(2) . ?
C7 C8 1.405(2) . ?
C9 C10 1.4103(19) . ?
C9 C14 1.4192(19) . ?
C10 C11 1.360(2) . ?
C11 C12 1.392(2) . ?
C12 C13 1.369(2) . ?
C13 C14 1.407(2) . ?
C14 C15 1.4359(18) . ?
C15 C16 1.374(2) . ?
C15 C18 1.492(2) . ?
C16 C17 1.498(2) . ?
C19 C20 1.483(3) . ?

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 C7 109.18(11) . . ?
C18 O2 C19 117.50(12) . . ?
N1 C1 C2 109.54(12) . . ?
N1 C1 C9 127.39(11) . . ?
C2 C1 C9 123.06(12) . . ?
C1 C2 C16 120.16(12) . . ?
C1 C2 C8 106.05(12) . . ?
C16 C2 C8 133.66(13) . . ?
C4 C3 C8 119.06(19) . . ?
C3 C4 C5 121.34(19) . . ?
C6 C5 C4 121.27(17) . . ?
C5 C6 C7 117.35(18) . . ?
N1 C7 C6 128.78(15) . . ?
N1 C7 C8 108.55(12) . . ?
C6 C7 C8 122.65(15) . . ?
C3 C8 C7 118.31(14) . . ?
C3 C8 C2 135.01(15) . . ?
C7 C8 C2 106.66(12) . . ?
C10 C9 C1 123.81(12) . . ?
C10 C9 C14 119.78(13) . . ?
C1 C9 C14 116.41(11) . . ?
C11 C10 C9 120.30(14) . . ?
C10 C11 C12 120.54(14) . . ?
C13 C12 C11 120.44(15) . . ?
C12 C13 C14 121.11(14) . . ?
C13 C14 C9 117.83(12) . . ?
C13 C14 C15 122.43(12) . . ?
C9 C14 C15 119.74(12) . . ?
C16 C15 C14 122.77(12) . . ?
C16 C15 C18 119.86(12) . . ?
C14 C15 C18 117.27(12) . . ?
C15 C16 C2 117.76(12) . . ?
C15 C16 C17 122.20(13) . . ?
C2 C16 C17 120.02(13) . . ?
O1 C18 O2 123.16(13) . . ?
O1 C18 C15 124.23(12) . . ?
O2 C18 C15 112.60(11) . . ?
O2 C19 C20 110.75(15) . . ?

_diffrn_measured_fraction_theta_max 0.989
_diffrn_reflns_theta_full        62.79
_diffrn_measured_fraction_theta_full 0.989
_refine_diff_density_max         0.121
_refine_diff_density_min         -0.150
_refine_diff_density_rms         0.032
####################################################################### 
# 
# 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_sad
_database_code_depnum_ccdc_archive 'CCDC 1511559'
_audit_update_record             
;
2016-10-26 deposited with the CCDC.
2017-06-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C52 H44 F2 N2 O8'
_chemical_formula_weight         862.89

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.2335(5)
_cell_length_b                   13.0790(6)
_cell_length_c                   14.4423(5)
_cell_angle_alpha                95.978(3)
_cell_angle_beta                 106.554(4)
_cell_angle_gamma                105.092(4)
_cell_volume                     2098.56(15)
_cell_formula_units_Z            2
_cell_measurement_temperature    571(2)
_cell_measurement_reflns_used    7029
_cell_measurement_theta_min      4.237
_cell_measurement_theta_max      62.916

_exptl_crystal_description       plane
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.366
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             904
_exptl_absorpt_coefficient_mu    0.808
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7936
_exptl_absorpt_correction_T_max  0.8551
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      571(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'four-circle diffractometer'
_diffrn_measurement_method       'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            18225
_diffrn_reflns_av_R_equivalents  0.0211
_diffrn_reflns_av_sigmaI/netI    0.0227
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.25
_diffrn_reflns_theta_max         62.84
_reflns_number_total             6724
_reflns_number_gt                5645
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART (Bruker, 1998)'
_computing_cell_refinement       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAIRT (Bruker, 1998)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'ORTEP-II (Johnson, 1976)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'

_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. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1154P)²+0.8460P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6724
_refine_ls_number_parameters     577
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0720
_refine_ls_R_factor_gt           0.0631
_refine_ls_wR_factor_ref         0.1957
_refine_ls_wR_factor_gt          0.1835
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_restrained_S_all      1.057
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.6816(3) -0.28410(18) -0.01386(17) 0.0964(8) Uani 1 1 d . . .
O2 O 0.63371(19) -0.20767(15) 0.10726(15) 0.0715(5) Uani 1 1 d . . .
O3 O 1.0647(2) 0.46373(17) 0.23211(17) 0.0894(7) Uani 1 1 d . . .
O4 O 0.93619(19) 0.39743(14) 0.08169(14) 0.0670(5) Uani 1 1 d . . .
O5 O 1.44787(19) 0.3344(2) 0.43245(17) 0.0863(7) Uani 1 1 d . . .
O6 O 1.46992(19) 0.2631(2) 0.56589(16) 0.0885(7) Uani 1 1 d . . .
O7 O 0.68317(19) 0.1706(2) 0.42250(16) 0.0774(6) Uani 1 1 d . . .
O8 O 0.73979(16) 0.27392(15) 0.32128(13) 0.0616(5) Uani 1 1 d . . .
F1 F 0.58249(14) 0.14188(14) 0.07287(15) 0.0808(5) Uani 1 1 d . . .
F2 F 1.14031(15) 0.51757(13) 0.46359(14) 0.0767(5) Uani 1 1 d . . .
N1 N 1.11956(19) 0.14486(17) 0.16733(15) 0.0531(5) Uani 1 1 d . . .
N2 N 1.1304(2) 0.02948(19) 0.39754(15) 0.0602(6) Uani 1 1 d . . .
C1 C 0.6894(2) 0.1213(2) 0.09042(19) 0.0563(6) Uani 1 1 d . . .
C2 C 0.7898(2) 0.2095(2) 0.11846(18) 0.0533(6) Uani 1 1 d . . .
H2A H 0.7838 0.2791 0.1265 0.064 Uiso 1 1 calc R . .
C3 C 0.9010(2) 0.19237(18) 0.13458(15) 0.0451(5) Uani 1 1 d . . .
C4 C 0.9015(2) 0.08374(18) 0.12279(15) 0.0452(5) Uani 1 1 d . . .
C5 C 0.7968(2) -0.00623(19) 0.09432(16) 0.0488(5) Uani 1 1 d . . .
C6 C 0.6876(2) 0.0160(2) 0.07715(18) 0.0575(6) Uani 1 1 d . . .
H6A H 0.6157 -0.0396 0.0572 0.069 Uiso 1 1 calc R . .
C7 C 0.8115(3) -0.11280(19) 0.08216(17) 0.0545(6) Uani 1 1 d . . .
C8 C 0.9222(3) -0.12789(19) 0.09718(17) 0.0548(6) Uani 1 1 d . . .
C9 C 0.9411(3) -0.2368(2) 0.0900(2) 0.0732(8) Uani 1 1 d . . .
H9A H 0.8651 -0.2918 0.0705 0.110 Uiso 1 1 calc R . .
H9B H 0.9901 -0.2431 0.1529 0.110 Uiso 1 1 calc R . .
H9C H 0.9801 -0.2453 0.0420 0.110 Uiso 1 1 calc R . .
C10 C 1.0244(2) -0.03711(18) 0.12505(15) 0.0459(5) Uani 1 1 d . . .
C11 C 1.0109(2) 0.06465(18) 0.13821(15) 0.0456(5) Uani 1 1 d . . .
C12 C 1.1224(2) 0.25347(19) 0.18109(16) 0.0471(5) Uani 1 1 d . . .
C13 C 1.0153(2) 0.27600(18) 0.16300(16) 0.0468(5) Uani 1 1 d . . .
C14 C 1.2088(2) 0.0915(2) 0.17262(17) 0.0521(6) Uani 1 1 d . . .
C15 C 1.1498(3) -0.0209(2) 0.14615(17) 0.0550(6) Uani 1 1 d . . .
C16 C 1.2167(3) -0.0927(3) 0.1423(2) 0.0705(8) Uani 1 1 d . . .
H16A H 1.1794 -0.1668 0.1248 0.085 Uiso 1 1 calc R . .
C17 C 1.3374(3) -0.0515(3) 0.1646(2) 0.0806(10) Uani 1 1 d . . .
H17A H 1.3823 -0.0985 0.1617 0.097 Uiso 1 1 calc R . .
C18 C 1.3951(3) 0.0585(3) 0.1917(2) 0.0786(9) Uani 1 1 d . . .
H18A H 1.4779 0.0839 0.2075 0.094 Uiso 1 1 calc R . .
C19 C 1.3317(3) 0.1306(3) 0.1956(2) 0.0671(7) Uani 1 1 d . . .
H19A H 1.3708 0.2044 0.2133 0.080 Uiso 1 1 calc R . .
C20 C 1.2412(2) 0.3384(2) 0.2116(2) 0.0610(6) Uani 1 1 d . . .
H20A H 1.2300 0.4085 0.2183 0.092 Uiso 1 1 calc R . .
H20B H 1.2792 0.3310 0.1627 0.092 Uiso 1 1 calc R . .
H20C H 1.2908 0.3304 0.2735 0.092 Uiso 1 1 calc R . .
C21 C 0.7042(3) -0.2100(2) 0.05201(19) 0.0637(7) Uani 1 1 d . . .
C22 C 0.5272(3) -0.2983(3) 0.0838(3) 0.0806(9) Uani 1 1 d . . .
H22A H 0.4970 -0.3256 0.0133 0.097 Uiso 1 1 calc R . .
H22B H 0.4661 -0.2747 0.1022 0.097 Uiso 1 1 calc R . .
C23 C 0.5512(4) -0.3854(3) 0.1355(4) 0.1133(15) Uani 1 1 d . . .
H23A H 0.4787 -0.4444 0.1185 0.170 Uiso 1 1 calc R . .
H23B H 0.5799 -0.3589 0.2053 0.170 Uiso 1 1 calc R . .
H23C H 0.6106 -0.4097 0.1165 0.170 Uiso 1 1 calc R . .
C24 C 1.0133(2) 0.38947(19) 0.16690(17) 0.0517(6) Uani 1 1 d . . .
C25 C 0.9058(3) 0.4965(2) 0.0779(3) 0.0786(9) Uani 1 1 d . . .
H25A H 0.9710 0.5532 0.0717 0.094 Uiso 1 1 calc R . .
H25B H 0.8892 0.5196 0.1372 0.094 Uiso 1 1 calc R . .
C26 C 0.7972(4) 0.4727(3) -0.0100(4) 0.1148(15) Uani 1 1 d . . .
H26A H 0.7728 0.5364 -0.0159 0.172 Uiso 1 1 calc R . .
H26B H 0.7337 0.4162 -0.0029 0.172 Uiso 1 1 calc R . .
H26C H 0.8150 0.4500 -0.0679 0.172 Uiso 1 1 calc R . .
C27 C 1.1165(2) 0.4085(2) 0.44644(19) 0.0562(6) Uani 1 1 d . . .
C28 C 1.2123(2) 0.3694(2) 0.45710(18) 0.0556(6) Uani 1 1 d . . .
H28A H 1.2901 0.4158 0.4762 0.067 Uiso 1 1 calc R . .
C29 C 1.1888(2) 0.2573(2) 0.43823(16) 0.0496(6) Uani 1 1 d . . .
C30 C 1.0680(2) 0.1928(2) 0.40991(16) 0.0471(5) Uani 1 1 d . . .
C31 C 0.9708(2) 0.2352(2) 0.40105(16) 0.0473(5) Uani 1 1 d . . .
C32 C 0.9988(2) 0.3475(2) 0.42055(18) 0.0546(6) Uani 1 1 d . . .
H32A H 0.9390 0.3802 0.4161 0.066 Uiso 1 1 calc R . .
C33 C 0.8527(2) 0.1583(2) 0.37643(16) 0.0494(6) Uani 1 1 d . . .
C34 C 0.8322(2) 0.0485(2) 0.35853(16) 0.0502(6) Uani 1 1 d . . .
C35 C 0.7104(3) -0.0324(2) 0.3278(2) 0.0643(7) Uani 1 1 d . . .
H35A H 0.6516 0.0045 0.3254 0.097 Uiso 1 1 calc R . .
H35B H 0.7078 -0.0794 0.3744 0.097 Uiso 1 1 calc R . .
H35C H 0.6936 -0.0741 0.2638 0.097 Uiso 1 1 calc R . .
C36 C 0.9309(2) 0.00938(18) 0.36605(14) 0.0419(5) Uani 1 1 d . . .
C37 C 1.0439(2) 0.08125(19) 0.39181(16) 0.0478(5) Uani 1 1 d . . .
C38 C 1.2527(2) 0.0930(2) 0.42561(17) 0.0537(6) Uani 1 1 d . . .
C39 C 1.3462(3) 0.0375(3) 0.4297(2) 0.0691(8) Uani 1 1 d . . .
H39A H 1.4237 0.0904 0.4497 0.104 Uiso 1 1 calc R . .
H39B H 1.3305 -0.0038 0.3658 0.104 Uiso 1 1 calc R . .
H39C H 1.3444 -0.0098 0.4762 0.104 Uiso 1 1 calc R . .
C40 C 1.2791(2) 0.2032(2) 0.44628(17) 0.0537(6) Uani 1 1 d . . .
C41 C 1.0677(3) -0.0832(2) 0.37382(17) 0.0544(6) Uani 1 1 d . . .
C42 C 0.9454(3) -0.0960(2) 0.35507(16) 0.0544(6) Uani 1 1 d . . .
C43 C 0.8636(3) -0.1991(2) 0.3329(2) 0.0688(8) Uani 1 1 d . . .
H43A H 0.7825 -0.2082 0.3208 0.083 Uiso 1 1 calc R . .
C44 C 0.9050(4) -0.2869(3) 0.3293(2) 0.0792(9) Uani 1 1 d . . .
H44A H 0.8510 -0.3559 0.3141 0.095 Uiso 1 1 calc R . .
C45 C 1.0247(4) -0.2749(3) 0.3478(2) 0.0793(10) Uani 1 1 d . . .
H45A H 1.0501 -0.3359 0.3453 0.095 Uiso 1 1 calc R . .
C46 C 1.1074(3) -0.1745(2) 0.3698(2) 0.0683(8) Uani 1 1 d . . .
H46A H 1.1882 -0.1671 0.3818 0.082 Uiso 1 1 calc R . .
C47 C 1.4061(2) 0.2734(2) 0.4783(2) 0.0615(7) Uani 1 1 d . . .
C48 C 1.5971(3) 0.3256(5) 0.6026(3) 0.1154(16) Uani 1 1 d . . .
H48A H 1.6355 0.3077 0.5557 0.138 Uiso 1 1 calc R . .
H48B H 1.6052 0.4020 0.6095 0.138 Uiso 1 1 calc R . .
C49 C 1.6539(5) 0.3032(6) 0.6945(4) 0.145(2) Uani 1 1 d . . .
H49A H 1.7370 0.3446 0.7174 0.217 Uiso 1 1 calc R . .
H49B H 1.6467 0.2277 0.6875 0.217 Uiso 1 1 calc R . .
H49C H 1.6166 0.3220 0.7412 0.217 Uiso 1 1 calc R . .
C50 C 0.7499(2) 0.1994(2) 0.37680(18) 0.0534(6) Uani 1 1 d . . .
C51 C 0.6496(3) 0.3261(3) 0.3259(3) 0.0745(8) Uani 1 1 d . . .
H51A H 0.5729 0.2720 0.3124 0.089 Uiso 1 1 calc R . .
H51B H 0.6715 0.3685 0.3913 0.089 Uiso 1 1 calc R . .
C52 C 0.6410(5) 0.3947(4) 0.2545(5) 0.138(2) Uani 1 1 d . . .
H52A H 0.5815 0.4294 0.2571 0.208 Uiso 1 1 calc R . .
H52B H 0.6189 0.3522 0.1899 0.208 Uiso 1 1 calc R . .
H52C H 0.7170 0.4485 0.2687 0.208 Uiso 1 1 calc R . .


_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 C21 1.200(3) . ?
O2 C21 1.335(4) . ?
O2 C22 1.441(4) . ?
O3 C24 1.175(3) . ?
O4 C24 1.353(3) . ?
O4 C25 1.441(3) . ?
O5 C47 1.194(3) . ?
O6 C47 1.326(3) . ?
O6 C48 1.465(4) . ?
O7 C50 1.201(3) . ?
O8 C50 1.333(3) . ?
O8 C51 1.453(3) . ?
F1 C1 1.362(3) . ?
F2 C27 1.360(3) . ?
N1 C11 1.382(3) . ?
N1 C12 1.404(3) . ?
N1 C14 1.430(3) . ?
N2 C37 1.385(3) . ?
N2 C38 1.425(4) . ?
N2 C41 1.426(4) . ?
C1 C6 1.365(4) . ?
C1 C2 1.373(4) . ?
C2 C3 1.394(3) . ?
C2 H2A 0.9300 . ?
C3 C4 1.415(3) . ?
C3 C13 1.450(3) . ?
C4 C11 1.385(3) . ?
C4 C5 1.417(3) . ?
C5 C6 1.399(4) . ?
C5 C7 1.451(3) . ?
C6 H6A 0.9300 . ?
C7 C8 1.378(4) . ?
C7 C21 1.490(4) . ?
C8 C10 1.405(4) . ?
C8 C9 1.499(4) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 C11 1.384(3) . ?
C10 C15 1.429(4) . ?
C12 C13 1.376(3) . ?
C12 C20 1.495(4) . ?
C13 C24 1.486(3) . ?
C14 C19 1.384(4) . ?
C14 C15 1.415(4) . ?
C15 C16 1.404(4) . ?
C16 C17 1.361(5) . ?
C16 H16A 0.9300 . ?
C17 C18 1.385(5) . ?
C17 H17A 0.9300 . ?
C18 C19 1.374(4) . ?
C18 H18A 0.9300 . ?
C19 H19A 0.9300 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C22 C23 1.473(5) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C25 C26 1.489(5) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 C28 1.372(4) . ?
C27 C32 1.372(4) . ?
C28 C29 1.400(4) . ?
C28 H28A 0.9300 . ?
C29 C30 1.414(4) . ?
C29 C40 1.443(3) . ?
C30 C37 1.391(3) . ?
C30 C31 1.418(3) . ?
C31 C32 1.396(4) . ?
C31 C33 1.450(4) . ?
C32 H32A 0.9300 . ?
C33 C34 1.375(4) . ?
C33 C50 1.492(3) . ?
C34 C36 1.411(3) . ?
C34 C35 1.497(4) . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 C37 1.375(3) . ?
C36 C42 1.433(3) . ?
C38 C40 1.373(4) . ?
C38 C39 1.497(4) . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 C47 1.494(4) . ?
C41 C46 1.402(4) . ?
C41 C42 1.404(4) . ?
C42 C43 1.395(4) . ?
C43 C44 1.372(5) . ?
C43 H43A 0.9300 . ?
C44 C45 1.374(5) . ?
C44 H44A 0.9300 . ?
C45 C46 1.375(5) . ?
C45 H45A 0.9300 . ?
C46 H46A 0.9300 . ?
C48 C49 1.411(6) . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C51 C52 1.436(5) . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 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
C21 O2 C22 117.0(2) . . ?
C24 O4 C25 117.6(2) . . ?
C47 O6 C48 117.1(3) . . ?
C50 O8 C51 116.0(2) . . ?
C11 N1 C12 119.5(2) . . ?
C11 N1 C14 106.4(2) . . ?
C12 N1 C14 134.0(2) . . ?
C37 N2 C38 118.9(2) . . ?
C37 N2 C41 105.8(2) . . ?
C38 N2 C41 135.3(2) . . ?
F1 C1 C6 117.7(2) . . ?
F1 C1 C2 116.4(2) . . ?
C6 C1 C2 125.8(2) . . ?
C1 C2 C3 118.4(2) . . ?
C1 C2 H2A 120.8 . . ?
C3 C2 H2A 120.8 . . ?
C2 C3 C4 116.7(2) . . ?
C2 C3 C13 125.6(2) . . ?
C4 C3 C13 117.6(2) . . ?
C11 C4 C3 117.8(2) . . ?
C11 C4 C5 118.3(2) . . ?
C3 C4 C5 123.9(2) . . ?
C6 C5 C4 116.8(2) . . ?
C6 C5 C7 125.7(2) . . ?
C4 C5 C7 117.4(2) . . ?
C1 C6 C5 118.3(2) . . ?
C1 C6 H6A 120.9 . . ?
C5 C6 H6A 120.9 . . ?
C8 C7 C5 122.2(2) . . ?
C8 C7 C21 118.3(2) . . ?
C5 C7 C21 119.5(3) . . ?
C7 C8 C10 119.0(2) . . ?
C7 C8 C9 123.5(3) . . ?
C10 C8 C9 117.4(3) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11 C10 C8 118.9(2) . . ?
C11 C10 C15 106.2(2) . . ?
C8 C10 C15 134.9(2) . . ?
N1 C11 C10 111.8(2) . . ?
N1 C11 C4 124.1(2) . . ?
C10 C11 C4 124.1(2) . . ?
C13 C12 N1 118.2(2) . . ?
C13 C12 C20 123.5(2) . . ?
N1 C12 C20 118.3(2) . . ?
C12 C13 C3 122.7(2) . . ?
C12 C13 C24 119.9(2) . . ?
C3 C13 C24 117.3(2) . . ?
C19 C14 C15 120.4(2) . . ?
C19 C14 N1 132.0(3) . . ?
C15 C14 N1 107.7(2) . . ?
C16 C15 C14 119.5(3) . . ?
C16 C15 C10 132.5(3) . . ?
C14 C15 C10 108.0(2) . . ?
C17 C16 C15 118.6(3) . . ?
C17 C16 H16A 120.7 . . ?
C15 C16 H16A 120.7 . . ?
C16 C17 C18 121.7(3) . . ?
C16 C17 H17A 119.1 . . ?
C18 C17 H17A 119.1 . . ?
C19 C18 C17 120.9(3) . . ?
C19 C18 H18A 119.6 . . ?
C17 C18 H18A 119.6 . . ?
C18 C19 C14 118.9(3) . . ?
C18 C19 H19A 120.6 . . ?
C14 C19 H19A 120.6 . . ?
C12 C20 H20A 109.5 . . ?
C12 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C12 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O1 C21 O2 122.2(3) . . ?
O1 C21 C7 125.1(3) . . ?
O2 C21 C7 112.8(2) . . ?
O2 C22 C23 111.5(3) . . ?
O2 C22 H22A 109.3 . . ?
C23 C22 H22A 109.3 . . ?
O2 C22 H22B 109.3 . . ?
C23 C22 H22B 109.3 . . ?
H22A C22 H22B 108.0 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
O3 C24 O4 122.0(2) . . ?
O3 C24 C13 128.5(2) . . ?
O4 C24 C13 109.4(2) . . ?
O4 C25 C26 106.0(3) . . ?
O4 C25 H25A 110.5 . . ?
C26 C25 H25A 110.5 . . ?
O4 C25 H25B 110.5 . . ?
C26 C25 H25B 110.5 . . ?
H25A C25 H25B 108.7 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
F2 C27 C28 117.2(2) . . ?
F2 C27 C32 117.0(2) . . ?
C28 C27 C32 125.9(2) . . ?
C27 C28 C29 117.7(2) . . ?
C27 C28 H28A 121.1 . . ?
C29 C28 H28A 121.1 . . ?
C28 C29 C30 117.4(2) . . ?
C28 C29 C40 124.7(2) . . ?
C30 C29 C40 117.9(2) . . ?
C37 C30 C29 117.8(2) . . ?
C37 C30 C31 118.4(2) . . ?
C29 C30 C31 123.7(2) . . ?
C32 C31 C30 116.7(2) . . ?
C32 C31 C33 126.2(2) . . ?
C30 C31 C33 117.1(2) . . ?
C27 C32 C31 118.6(2) . . ?
C27 C32 H32A 120.7 . . ?
C31 C32 H32A 120.7 . . ?
C34 C33 C31 122.9(2) . . ?
C34 C33 C50 118.2(2) . . ?
C31 C33 C50 118.8(2) . . ?
C33 C34 C36 118.3(2) . . ?
C33 C34 C35 123.8(2) . . ?
C36 C34 C35 117.8(2) . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C37 C36 C34 119.5(2) . . ?
C37 C36 C42 106.1(2) . . ?
C34 C36 C42 134.4(2) . . ?
C36 C37 N2 112.0(2) . . ?
C36 C37 C30 123.7(2) . . ?
N2 C37 C30 124.2(2) . . ?
C40 C38 N2 118.0(2) . . ?
C40 C38 C39 122.9(3) . . ?
N2 C38 C39 119.1(2) . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C38 C40 C29 123.2(2) . . ?
C38 C40 C47 120.1(2) . . ?
C29 C40 C47 116.7(2) . . ?
C46 C41 C42 119.7(3) . . ?
C46 C41 N2 132.0(3) . . ?
C42 C41 N2 108.2(2) . . ?
C43 C42 C41 120.2(3) . . ?
C43 C42 C36 132.0(3) . . ?
C41 C42 C36 107.8(2) . . ?
C44 C43 C42 118.8(3) . . ?
C44 C43 H43A 120.6 . . ?
C42 C43 H43A 120.6 . . ?
C43 C44 C45 121.4(3) . . ?
C43 C44 H44A 119.3 . . ?
C45 C44 H44A 119.3 . . ?
C44 C45 C46 121.2(3) . . ?
C44 C45 H45A 119.4 . . ?
C46 C45 H45A 119.4 . . ?
C45 C46 C41 118.7(3) . . ?
C45 C46 H46A 120.6 . . ?
C41 C46 H46A 120.6 . . ?
O5 C47 O6 122.2(3) . . ?
O5 C47 C40 125.1(2) . . ?
O6 C47 C40 112.7(2) . . ?
C49 C48 O6 110.6(4) . . ?
C49 C48 H48A 109.5 . . ?
O6 C48 H48A 109.5 . . ?
C49 C48 H48B 109.5 . . ?
O6 C48 H48B 109.5 . . ?
H48A C48 H48B 108.1 . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
O7 C50 O8 122.6(2) . . ?
O7 C50 C33 124.7(2) . . ?
O8 C50 C33 112.8(2) . . ?
C52 C51 O8 109.0(3) . . ?
C52 C51 H51A 109.9 . . ?
O8 C51 H51A 109.9 . . ?
C52 C51 H51B 109.9 . . ?
O8 C51 H51B 109.9 . . ?
H51A C51 H51B 108.3 . . ?
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 . . ?

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
F1 C1 C2 C3 -178.3(2) . . . . ?
C6 C1 C2 C3 0.5(4) . . . . ?
C1 C2 C3 C4 -1.5(3) . . . . ?
C1 C2 C3 C13 179.1(2) . . . . ?
C2 C3 C4 C11 179.86(19) . . . . ?
C13 C3 C4 C11 -0.6(3) . . . . ?
C2 C3 C4 C5 1.2(3) . . . . ?
C13 C3 C4 C5 -179.32(19) . . . . ?
C11 C4 C5 C6 -178.6(2) . . . . ?
C3 C4 C5 C6 0.1(3) . . . . ?
C11 C4 C5 C7 -0.7(3) . . . . ?
C3 C4 C5 C7 178.0(2) . . . . ?
F1 C1 C6 C5 179.6(2) . . . . ?
C2 C1 C6 C5 0.8(4) . . . . ?
C4 C5 C6 C1 -1.1(3) . . . . ?
C7 C5 C6 C1 -178.8(2) . . . . ?
C6 C5 C7 C8 177.6(2) . . . . ?
C4 C5 C7 C8 -0.1(3) . . . . ?
C6 C5 C7 C21 -2.2(4) . . . . ?
C4 C5 C7 C21 -179.8(2) . . . . ?
C5 C7 C8 C10 -0.1(3) . . . . ?
C21 C7 C8 C10 179.6(2) . . . . ?
C5 C7 C8 C9 176.9(2) . . . . ?
C21 C7 C8 C9 -3.3(4) . . . . ?
C7 C8 C10 C11 1.1(3) . . . . ?
C9 C8 C10 C11 -176.1(2) . . . . ?
C7 C8 C10 C15 -179.7(2) . . . . ?
C9 C8 C10 C15 3.0(4) . . . . ?
C12 N1 C11 C10 177.98(18) . . . . ?
C14 N1 C11 C10 0.4(2) . . . . ?
C12 N1 C11 C4 -1.2(3) . . . . ?
C14 N1 C11 C4 -178.8(2) . . . . ?
C8 C10 C11 N1 178.79(18) . . . . ?
C15 C10 C11 N1 -0.6(2) . . . . ?
C8 C10 C11 C4 -2.0(3) . . . . ?
C15 C10 C11 C4 178.6(2) . . . . ?
C3 C4 C11 N1 2.1(3) . . . . ?
C5 C4 C11 N1 -179.11(19) . . . . ?
C3 C4 C11 C10 -176.98(19) . . . . ?
C5 C4 C11 C10 1.8(3) . . . . ?
C11 N1 C12 C13 -1.2(3) . . . . ?
C14 N1 C12 C13 175.5(2) . . . . ?
C11 N1 C12 C20 -179.4(2) . . . . ?
C14 N1 C12 C20 -2.7(4) . . . . ?
N1 C12 C13 C3 2.7(3) . . . . ?
C20 C12 C13 C3 -179.2(2) . . . . ?
N1 C12 C13 C24 -173.89(19) . . . . ?
C20 C12 C13 C24 4.2(3) . . . . ?
C2 C3 C13 C12 177.7(2) . . . . ?
C4 C3 C13 C12 -1.8(3) . . . . ?
C2 C3 C13 C24 -5.6(3) . . . . ?
C4 C3 C13 C24 174.89(19) . . . . ?
C11 N1 C14 C19 178.5(3) . . . . ?
C12 N1 C14 C19 1.4(4) . . . . ?
C11 N1 C14 C15 -0.1(2) . . . . ?
C12 N1 C14 C15 -177.1(2) . . . . ?
C19 C14 C15 C16 -0.7(4) . . . . ?
N1 C14 C15 C16 178.0(2) . . . . ?
C19 C14 C15 C10 -179.0(2) . . . . ?
N1 C14 C15 C10 -0.3(2) . . . . ?
C11 C10 C15 C16 -177.5(3) . . . . ?
C8 C10 C15 C16 3.3(5) . . . . ?
C11 C10 C15 C14 0.5(2) . . . . ?
C8 C10 C15 C14 -178.7(2) . . . . ?
C14 C15 C16 C17 0.3(4) . . . . ?
C10 C15 C16 C17 178.1(3) . . . . ?
C15 C16 C17 C18 0.6(4) . . . . ?
C16 C17 C18 C19 -1.0(5) . . . . ?
C17 C18 C19 C14 0.5(4) . . . . ?
C15 C14 C19 C18 0.3(4) . . . . ?
N1 C14 C19 C18 -178.0(3) . . . . ?
C22 O2 C21 O1 -0.7(4) . . . . ?
C22 O2 C21 C7 179.9(2) . . . . ?
C8 C7 C21 O1 -49.5(4) . . . . ?
C5 C7 C21 O1 130.2(3) . . . . ?
C8 C7 C21 O2 129.8(3) . . . . ?
C5 C7 C21 O2 -50.4(3) . . . . ?
C21 O2 C22 C23 87.6(4) . . . . ?
C25 O4 C24 O3 -8.5(4) . . . . ?
C25 O4 C24 C13 169.2(2) . . . . ?
C12 C13 C24 O3 -56.3(4) . . . . ?
C3 C13 C24 O3 126.9(3) . . . . ?
C12 C13 C24 O4 126.1(2) . . . . ?
C3 C13 C24 O4 -50.6(3) . . . . ?
C24 O4 C25 C26 -164.3(3) . . . . ?
F2 C27 C28 C29 -179.1(2) . . . . ?
C32 C27 C28 C29 1.3(4) . . . . ?
C27 C28 C29 C30 -0.2(3) . . . . ?
C27 C28 C29 C40 -179.8(2) . . . . ?
C28 C29 C30 C37 -179.5(2) . . . . ?
C40 C29 C30 C37 0.1(3) . . . . ?
C28 C29 C30 C31 -0.8(3) . . . . ?
C40 C29 C30 C31 178.7(2) . . . . ?
C37 C30 C31 C32 179.5(2) . . . . ?
C29 C30 C31 C32 0.9(3) . . . . ?
C37 C30 C31 C33 1.9(3) . . . . ?
C29 C30 C31 C33 -176.8(2) . . . . ?
F2 C27 C32 C31 179.1(2) . . . . ?
C28 C27 C32 C31 -1.3(4) . . . . ?
C30 C31 C32 C27 0.1(3) . . . . ?
C33 C31 C32 C27 177.5(2) . . . . ?
C32 C31 C33 C34 -179.7(2) . . . . ?
C30 C31 C33 C34 -2.3(3) . . . . ?
C32 C31 C33 C50 -3.8(3) . . . . ?
C30 C31 C33 C50 173.62(19) . . . . ?
C31 C33 C34 C36 1.0(3) . . . . ?
C50 C33 C34 C36 -174.92(19) . . . . ?
C31 C33 C34 C35 -176.6(2) . . . . ?
C50 C33 C34 C35 7.4(3) . . . . ?
C33 C34 C36 C37 0.7(3) . . . . ?
C35 C34 C36 C37 178.5(2) . . . . ?
C33 C34 C36 C42 178.6(2) . . . . ?
C35 C34 C36 C42 -3.6(4) . . . . ?
C34 C36 C37 N2 178.90(19) . . . . ?
C42 C36 C37 N2 0.4(2) . . . . ?
C34 C36 C37 C30 -1.1(3) . . . . ?
C42 C36 C37 C30 -179.5(2) . . . . ?
C38 N2 C37 C36 -178.65(19) . . . . ?
C41 N2 C37 C36 -0.1(2) . . . . ?
C38 N2 C37 C30 1.3(3) . . . . ?
C41 N2 C37 C30 179.9(2) . . . . ?
C29 C30 C37 C36 178.44(19) . . . . ?
C31 C30 C37 C36 -0.3(3) . . . . ?
C29 C30 C37 N2 -1.5(3) . . . . ?
C31 C30 C37 N2 179.8(2) . . . . ?
C37 N2 C38 C40 0.4(3) . . . . ?
C41 N2 C38 C40 -177.7(2) . . . . ?
C37 N2 C38 C39 -178.6(2) . . . . ?
C41 N2 C38 C39 3.3(4) . . . . ?
N2 C38 C40 C29 -1.8(3) . . . . ?
C39 C38 C40 C29 177.1(2) . . . . ?
N2 C38 C40 C47 178.6(2) . . . . ?
C39 C38 C40 C47 -2.4(4) . . . . ?
C28 C29 C40 C38 -178.9(2) . . . . ?
C30 C29 C40 C38 1.6(3) . . . . ?
C28 C29 C40 C47 0.7(3) . . . . ?
C30 C29 C40 C47 -178.8(2) . . . . ?
C37 N2 C41 C46 -178.3(3) . . . . ?
C38 N2 C41 C46 -0.1(5) . . . . ?
C37 N2 C41 C42 -0.3(2) . . . . ?
C38 N2 C41 C42 177.9(2) . . . . ?
C46 C41 C42 C43 0.3(3) . . . . ?
N2 C41 C42 C43 -178.0(2) . . . . ?
C46 C41 C42 C36 178.9(2) . . . . ?
N2 C41 C42 C36 0.6(2) . . . . ?
C37 C36 C42 C43 177.7(2) . . . . ?
C34 C36 C42 C43 -0.4(4) . . . . ?
C37 C36 C42 C41 -0.6(2) . . . . ?
C34 C36 C42 C41 -178.8(2) . . . . ?
C41 C42 C43 C44 -0.4(4) . . . . ?
C36 C42 C43 C44 -178.6(2) . . . . ?
C42 C43 C44 C45 0.5(4) . . . . ?
C43 C44 C45 C46 -0.5(5) . . . . ?
C44 C45 C46 C41 0.4(4) . . . . ?
C42 C41 C46 C45 -0.2(4) . . . . ?
N2 C41 C46 C45 177.5(2) . . . . ?
C48 O6 C47 O5 -3.4(5) . . . . ?
C48 O6 C47 C40 177.8(3) . . . . ?
C38 C40 C47 O5 114.3(3) . . . . ?
C29 C40 C47 O5 -65.3(4) . . . . ?
C38 C40 C47 O6 -67.0(3) . . . . ?
C29 C40 C47 O6 113.4(3) . . . . ?
C47 O6 C48 C49 -177.8(4) . . . . ?
C51 O8 C50 O7 5.4(4) . . . . ?
C51 O8 C50 C33 -173.8(2) . . . . ?
C34 C33 C50 O7 50.2(4) . . . . ?
C31 C33 C50 O7 -125.9(3) . . . . ?
C34 C33 C50 O8 -130.6(2) . . . . ?
C31 C33 C50 O8 53.3(3) . . . . ?
C50 O8 C51 C52 -173.7(4) . . . . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        62.84
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         0.778
_refine_diff_density_min         -0.325
_refine_diff_density_rms         0.050
