# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_ic18188
_database_code_depnum_ccdc_archive 'CCDC 1838821'
_audit_update_record             
;
2018-04-23 deposited with the CCDC.
2018-08-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C42 H68 N2 O10 S2'
_chemical_formula_weight         825.10

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'
S S 0.3331 0.5567 '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                   6.29860(10)
_cell_length_b                   9.3042(2)
_cell_length_c                   18.9025(4)
_cell_angle_alpha                83.2337(7)
_cell_angle_beta                 85.7251(7)
_cell_angle_gamma                86.4000(8)
_cell_volume                     1095.34(4)
_cell_formula_units_Z            1
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    9993
_cell_measurement_theta_min      4.72
_cell_measurement_theta_max      70.14

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.251
_exptl_crystal_F_000             446
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.253
_exptl_crystal_size_mid          0.115
_exptl_crystal_size_min          0.085
_exptl_absorpt_coefficient_mu    1.565
_shelx_estimated_absorpt_T_min   0.693
_shelx_estimated_absorpt_T_max   0.878
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6822
_exptl_absorpt_correction_T_max  0.7533
_exptl_absorpt_process_details   'SADABS (Bruker, 2016)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            7149
_diffrn_reflns_av_unetI/netI     0.0215
_diffrn_reflns_av_R_equivalents  0.0142
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.359
_diffrn_reflns_theta_max         69.996
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             4147
_reflns_number_gt                3787
_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 APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0563P)²+0.4968P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4147
_refine_ls_number_parameters     291
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0431
_refine_ls_R_factor_gt           0.0395
_refine_ls_wR_factor_ref         0.1094
_refine_ls_wR_factor_gt          0.1063
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_restrained_S_all      1.023
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.46823(18) 0.59630(12) -0.10169(6) 0.0226(2) Uani 1 1 d . . . . .
C3 C 0.0984(2) 0.52094(15) -0.02166(7) 0.0235(3) Uani 1 1 d . . . . .
C6 C 0.6652(2) 0.63488(15) -0.14285(7) 0.0237(3) Uani 1 1 d . . . . .
C9 C 1.0407(2) 0.70687(18) -0.21857(9) 0.0341(3) Uani 1 1 d . . . . .
H9 H 1.1698 0.7319 -0.2451 0.041 Uiso 1 1 calc R U . A 1
C1 C 0.3164(5) 0.6985(3) -0.08082(17) 0.0248(4) Uani 0.5008(13) 1 d . . P B 1
H1 H 0.3371 0.7979 -0.0960 0.030 Uiso 0.5008(13) 1 calc R U P B 1
C2 C 0.1360(5) 0.6622(3) -0.03886(18) 0.0245(4) Uani 0.5008(13) 1 d . . P B 1
H2 H 0.0394 0.7353 -0.0222 0.029 Uiso 0.5008(13) 1 calc R U P B 1
C4 C 0.2428(5) 0.4111(3) -0.04360(17) 0.0241(4) Uani 0.5008(13) 1 d . . P B 1
H4 H 0.2140 0.3117 -0.0320 0.029 Uiso 0.5008(13) 1 calc R U P B 1
C5 C 0.4267(5) 0.4516(3) -0.08225(17) 0.0240(4) Uani 0.5008(13) 1 d . . P B 1
H5 H 0.5286 0.3787 -0.0961 0.029 Uiso 0.5008(13) 1 calc R U P B 1
C7 C 0.7503(7) 0.7592(5) -0.1293(2) 0.0269(7) Uani 0.5008(13) 1 d . . P B 1
H7 H 0.6822 0.8181 -0.0956 0.032 Uiso 0.5008(13) 1 calc R U P B 1
C8 C 0.9414(8) 0.7962(5) -0.1670(2) 0.0319(7) Uani 0.5008(13) 1 d . . P B 1
H8 H 1.0069 0.8812 -0.1585 0.038 Uiso 0.5008(13) 1 calc R U P B 1
C10 C 0.9423(8) 0.5851(6) -0.2279(3) 0.0314(8) Uani 0.5008(13) 1 d . . P B 1
H10 H 1.0081 0.5236 -0.2609 0.038 Uiso 0.5008(13) 1 calc R U P B 1
C11 C 0.7501(7) 0.5458(4) -0.1917(2) 0.0267(6) Uani 0.5008(13) 1 d . . P B 1
H11 H 0.6818 0.4620 -0.2003 0.032 Uiso 0.5008(13) 1 calc R U P B 1
C1' C 0.3682(5) 0.4853(3) -0.11748(18) 0.0248(4) Uani 0.4992(13) 1 d . . P B 2
H1' H 0.4223 0.4334 -0.1559 0.030 Uiso 0.4992(13) 1 calc R U P B 2
C2' C 0.1850(5) 0.4451(3) -0.07794(18) 0.0245(4) Uani 0.4992(13) 1 d . . P B 2
H2' H 0.1152 0.3638 -0.0890 0.029 Uiso 0.4992(13) 1 calc R U P B 2
C4' C 0.2114(5) 0.6452(3) -0.01024(18) 0.0241(4) Uani 0.4992(13) 1 d . . P B 2
H4' H 0.1548 0.7058 0.0245 0.029 Uiso 0.4992(13) 1 calc R U P B 2
C5' C 0.3988(5) 0.6777(3) -0.04853(17) 0.0240(4) Uani 0.4992(13) 1 d . . P B 2
H5' H 0.4784 0.7552 -0.0382 0.029 Uiso 0.4992(13) 1 calc R U P B 2
C7' C 0.7200(7) 0.7799(5) -0.1574(2) 0.0269(7) Uani 0.4992(13) 1 d . . P B 2
H7' H 0.6271 0.8548 -0.1406 0.032 Uiso 0.4992(13) 1 calc R U P B 2
C8' C 0.9092(8) 0.8142(5) -0.1961(2) 0.0319(7) Uani 0.4992(13) 1 d . . P B 2
H8' H 0.9454 0.9123 -0.2067 0.038 Uiso 0.4992(13) 1 calc R U P B 2
C10' C 0.9962(9) 0.5613(6) -0.2072(3) 0.0314(8) Uani 0.4992(13) 1 d . . P B 2
H10' H 1.0909 0.4892 -0.2258 0.038 Uiso 0.4992(13) 1 calc R U P B 2
C11' C 0.8085(6) 0.5249(5) -0.1679(2) 0.0267(6) Uani 0.4992(13) 1 d . . P B 2
H11' H 0.7757 0.4261 -0.1576 0.032 Uiso 0.4992(13) 1 calc R U P B 2
S1 S 0.29797(6) 0.14898(4) -0.20920(2) 0.02875(13) Uani 1 1 d . . . . .
O1 O 0.4620(2) 0.24897(15) -0.20675(7) 0.0517(4) Uani 1 1 d . . . . .
O2 O 0.3224(2) 0.02189(13) -0.15740(6) 0.0474(3) Uani 1 1 d . . . . .
O3 O 0.0845(2) 0.21601(17) -0.20414(7) 0.0533(4) Uani 1 1 d . . . . .
C12 C 0.3327(3) 0.08754(18) -0.29509(8) 0.0348(4) Uani 1 1 d . . . . .
H12A H 0.2194 0.0209 -0.2998 0.042 Uiso 1 1 calc R U . . .
H12B H 0.3156 0.1717 -0.3318 0.042 Uiso 1 1 calc R U . . .
C13 C 0.5482(3) 0.01013(19) -0.30925(9) 0.0400(4) Uani 1 1 d . . . . .
H13A H 0.5638 -0.0757 -0.2734 0.048 Uiso 1 1 calc R U . . .
H13B H 0.6617 0.0758 -0.3034 0.048 Uiso 1 1 calc R U . . .
C14 C 0.5782(3) -0.03849(19) -0.38372(9) 0.0404(4) Uani 1 1 d . . . . .
H14A H 0.4636 -0.1032 -0.3898 0.048 Uiso 1 1 calc R U . . .
H14B H 0.5646 0.0475 -0.4196 0.048 Uiso 1 1 calc R U . . .
C15 C 0.7934(3) -0.11785(19) -0.39742(9) 0.0417(4) Uani 1 1 d . . . . .
H15A H 0.9074 -0.0521 -0.3922 0.050 Uiso 1 1 calc R U . . .
H15B H 0.8081 -0.2020 -0.3605 0.050 Uiso 1 1 calc R U . . .
C16 C 0.8263(3) -0.17110(19) -0.47070(9) 0.0411(4) Uani 1 1 d . . . . .
H16A H 0.7121 -0.2366 -0.4761 0.049 Uiso 1 1 calc R U . . .
H16B H 0.8130 -0.0870 -0.5077 0.049 Uiso 1 1 calc R U . . .
C17 C 1.0411(3) -0.25090(19) -0.48346(10) 0.0418(4) Uani 1 1 d . . . . .
H17A H 1.0560 -0.3332 -0.4456 0.050 Uiso 1 1 calc R U . . .
H17B H 1.1551 -0.1844 -0.4793 0.050 Uiso 1 1 calc R U . . .
C18 C 1.0737(3) -0.30833(19) -0.55580(10) 0.0428(4) Uani 1 1 d . . . . .
H18A H 0.9590 -0.3742 -0.5602 0.051 Uiso 1 1 calc R U . . .
H18B H 1.0601 -0.2259 -0.5937 0.051 Uiso 1 1 calc R U . . .
C19 C 1.2878(3) -0.3892(2) -0.56821(10) 0.0460(4) Uani 1 1 d . . . . .
H19A H 1.4026 -0.3222 -0.5659 0.055 Uiso 1 1 calc R U . . .
H19B H 1.3040 -0.4693 -0.5293 0.055 Uiso 1 1 calc R U . . .
C20 C 1.3154(3) -0.4510(2) -0.63920(11) 0.0524(5) Uani 1 1 d . . . . .
H20A H 1.2984 -0.3710 -0.6781 0.063 Uiso 1 1 calc R U . . .
H20B H 1.2012 -0.5184 -0.6414 0.063 Uiso 1 1 calc R U . . .
C21 C 1.5300(4) -0.5311(2) -0.65177(13) 0.0657(7) Uani 1 1 d . . . . .
H21A H 1.5524 -0.6066 -0.6119 0.099 Uiso 1 1 calc R U . . .
H21B H 1.6434 -0.4626 -0.6552 0.099 Uiso 1 1 calc R U . . .
H21C H 1.5327 -0.5756 -0.6963 0.099 Uiso 1 1 calc R U . . .
O4 O 0.2396(2) -0.14290(17) 0.10033(7) 0.0515(3) Uani 1 1 d D . . . .
H4A H 0.129(2) -0.154(3) 0.1287(11) 0.077 Uiso 1 1 d D U . . .
H4B H 0.341(2) -0.144(3) 0.1266(11) 0.077 Uiso 1 1 d D U . . .
O5 O 0.2437(3) 0.09344(19) -0.00850(8) 0.0769(6) Uani 1 1 d D . . . .
H5A H 0.272(5) 0.065(3) -0.0495(8) 0.115 Uiso 1 1 d D U . . .
H5B H 0.245(6) 0.016(2) 0.0203(12) 0.115 Uiso 1 1 d D U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C1' 1.317(3) . ?
N1 C5' 1.359(3) . ?
N1 C1 1.375(3) . ?
N1 C5 1.389(3) . ?
N1 C6 1.4558(18) . ?
C3 C2 1.347(3) . ?
C3 C2' 1.403(3) . ?
C3 C4 1.404(3) . ?
C3 C4' 1.441(3) . ?
C3 C3 1.481(3) 2_565 ?
C6 C7 1.364(5) . ?
C6 C11 1.369(4) . ?
C6 C7' 1.404(5) . ?
C6 C11' 1.421(4) . ?
C9 C8' 1.344(5) . ?
C9 C10 1.361(6) . ?
C9 C10' 1.389(6) . ?
C9 C8 1.438(5) . ?
C1 C2 1.373(4) . ?
C4 C5 1.372(4) . ?
C7 C8 1.393(7) . ?
C10 C11 1.393(7) . ?
C1' C2' 1.375(4) . ?
C4' C5' 1.369(4) . ?
C7' C8' 1.386(7) . ?
C10' C11' 1.387(7) . ?
S1 O1 1.4400(13) . ?
S1 O3 1.4476(13) . ?
S1 O2 1.4517(12) . ?
S1 C12 1.7779(16) . ?
C12 C13 1.517(2) . ?
C13 C14 1.524(2) . ?
C14 C15 1.522(2) . ?
C15 C16 1.521(2) . ?
C16 C17 1.519(2) . ?
C17 C18 1.521(2) . ?
C18 C19 1.519(2) . ?
C19 C20 1.515(3) . ?
C20 C21 1.518(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 C5' 123.8(2) . . ?
C1 N1 C5 117.26(19) . . ?
C1' N1 C6 118.79(16) . . ?
C5' N1 C6 117.44(16) . . ?
C1 N1 C6 122.58(16) . . ?
C5 N1 C6 120.16(15) . . ?
C2 C3 C4 121.5(2) . . ?
C2' C3 C4' 115.18(19) . . ?
C2 C3 C3 119.86(19) . 2_565 ?
C2' C3 C3 122.55(19) . 2_565 ?
C4 C3 C3 118.66(19) . 2_565 ?
C4' C3 C3 122.25(18) . 2_565 ?
C7 C6 C11 125.1(3) . . ?
C7' C6 C11' 118.6(3) . . ?
C7 C6 N1 116.3(2) . . ?
C11 C6 N1 118.5(2) . . ?
C7' C6 N1 121.2(2) . . ?
C11' C6 N1 120.2(2) . . ?
C8' C9 C10' 123.9(3) . . ?
C10 C9 C8 117.3(3) . . ?
C2 C1 N1 122.5(2) . . ?
C3 C2 C1 118.8(2) . . ?
C5 C4 C3 117.9(2) . . ?
C4 C5 N1 121.8(2) . . ?
C6 C7 C8 117.2(4) . . ?
C7 C8 C9 120.7(4) . . ?
C9 C10 C11 123.4(5) . . ?
C6 C11 C10 116.2(4) . . ?
N1 C1' C2' 119.5(3) . . ?
C1' C2' C3 121.8(2) . . ?
C5' C4' C3 121.2(2) . . ?
N1 C5' C4' 118.3(3) . . ?
C8' C7' C6 120.3(4) . . ?
C9 C8' C7' 119.2(4) . . ?
C11' C10' C9 117.6(4) . . ?
C10' C11' C6 120.3(4) . . ?
O1 S1 O3 113.36(9) . . ?
O1 S1 O2 112.11(9) . . ?
O3 S1 O2 111.87(8) . . ?
O1 S1 C12 106.12(8) . . ?
O3 S1 C12 106.02(8) . . ?
O2 S1 C12 106.76(8) . . ?
C13 C12 S1 113.41(12) . . ?
C12 C13 C14 112.91(15) . . ?
C15 C14 C13 112.79(15) . . ?
C16 C15 C14 114.10(16) . . ?
C17 C16 C15 113.54(16) . . ?
C16 C17 C18 114.07(16) . . ?
C19 C18 C17 114.00(16) . . ?
C20 C19 C18 113.62(18) . . ?
C19 C20 C21 113.6(2) . . ?

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
C1 H1 O2 0.95 2.26 3.183(3) 162.9 1_565
C2 H2 O5 0.95 2.40 3.342(3) 171.1 2_565
C4 H4 O5 0.95 2.03 2.951(3) 163.8 .
C5 H5 O1 0.95 2.61 3.171(3) 118.4 .
C5 H5 O4 0.95 2.56 3.486(3) 163.7 2_655
C7 H7 O5 0.95 2.31 3.087(5) 138.6 2_665
C11 H11 O1 0.95 2.51 3.449(4) 171.0 .
C1' H1' O1 0.95 2.06 2.932(3) 152.4 .
C4' H4' O4 0.95 2.24 3.059(3) 144.2 1_565
C5' H5' O5 0.95 2.58 3.503(4) 163.8 2_665
C7' H7' O2 0.95 2.41 3.261(5) 149.2 1_565
O4 H4A S1 0.852(9) 2.989(10) 3.8287(14) 169(2) 2
O4 H4A O3 0.852(9) 1.946(12) 2.7825(19) 167(2) 2
O4 H4B S1 0.839(9) 2.846(10) 3.6836(14) 177(2) 2_655
O4 H4B O1 0.839(9) 2.136(16) 2.901(2) 152(3) 2_655
O4 H4B O2 0.839(9) 2.599(15) 3.341(2) 148(2) 2_655
O5 H5A S1 0.851(10) 3.024(17) 3.7607(16) 146(3) .
O5 H5A O2 0.851(10) 2.122(10) 2.967(2) 172(3) .
O5 H5B O4 0.849(10) 1.987(10) 2.829(2) 171(3) .

_refine_diff_density_max         0.467
_refine_diff_density_min         -0.531
_refine_diff_density_rms         0.043



####################################################################### 
# 
# 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_ic17843
_database_code_depnum_ccdc_archive 'CCDC 1838822'
_audit_update_record             
;
2018-04-23 deposited with the CCDC.
2018-08-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C46 H67 B2 F8 N2 O2.50'
_chemical_formula_weight         861.63

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'
B B 0.0090 0.0039 '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'
F F 0.0727 0.0534 '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                   7.7273(2)
_cell_length_b                   10.0812(3)
_cell_length_c                   30.1503(9)
_cell_angle_alpha                98.0699(10)
_cell_angle_beta                 93.6023(11)
_cell_angle_gamma                93.0372(11)
_cell_volume                     2316.32(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    9990
_cell_measurement_theta_min      2.97
_cell_measurement_theta_max      70.24

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.235
_exptl_crystal_F_000             918
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.353
_exptl_crystal_size_mid          0.223
_exptl_crystal_size_min          0.026
_exptl_absorpt_coefficient_mu    0.808
_shelx_estimated_absorpt_T_min   0.764
_shelx_estimated_absorpt_T_max   0.979
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5471
_exptl_absorpt_correction_T_max  0.7533
_exptl_absorpt_process_details   'SADABS (Bruker, 2015)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            14828
_diffrn_reflns_av_unetI/netI     0.0395
_diffrn_reflns_av_R_equivalents  0.0230
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_theta_min         2.968
_diffrn_reflns_theta_max         69.985
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             8748
_reflns_number_gt                6927
_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 APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0912P)²+2.0008P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8748
_refine_ls_number_parameters     572
_refine_ls_number_restraints     16
_refine_ls_R_factor_all          0.0845
_refine_ls_R_factor_gt           0.0692
_refine_ls_wR_factor_ref         0.1960
_refine_ls_wR_factor_gt          0.1827
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_restrained_S_all      1.069
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.5516(2) 0.64655(18) 0.30477(5) 0.0352(4) Uani 1 1 d . . . . .
N1 N 0.5289(2) 0.56837(18) 0.11764(6) 0.0255(4) Uani 1 1 d . . . . .
C1 C 0.5239(3) 0.6698(2) 0.09328(7) 0.0311(5) Uani 1 1 d . . . . .
H1 H 0.5286 0.7597 0.1081 0.037 Uiso 1 1 calc R U . . .
C2 C 0.5122(3) 0.6454(2) 0.04729(7) 0.0331(5) Uani 1 1 d . . . . .
H2 H 0.5078 0.7183 0.0305 0.040 Uiso 1 1 calc R U . . .
C3 C 0.5067(3) 0.5147(2) 0.02496(7) 0.0259(4) Uani 1 1 d . . . . .
C4 C 0.5141(3) 0.4113(2) 0.05130(8) 0.0339(5) Uani 1 1 d . . . . .
H4 H 0.5119 0.3207 0.0373 0.041 Uiso 1 1 calc R U . . .
C5 C 0.5245(3) 0.4399(2) 0.09715(8) 0.0333(5) Uani 1 1 d . . . . .
H5 H 0.5288 0.3688 0.1147 0.040 Uiso 1 1 calc R U . . .
C6 C 0.5355(3) 0.5942(2) 0.16628(7) 0.0259(4) Uani 1 1 d . . . . .
C7 C 0.6528(3) 0.5298(3) 0.19114(8) 0.0367(6) Uani 1 1 d . . . . .
H7 H 0.7310 0.4716 0.1765 0.044 Uiso 1 1 calc R U . . .
C8 C 0.6549(3) 0.5510(3) 0.23729(8) 0.0391(6) Uani 1 1 d . . . . .
H8 H 0.7350 0.5072 0.2546 0.047 Uiso 1 1 calc R U . . .
C9 C 0.5405(3) 0.6363(2) 0.25885(7) 0.0279(5) Uani 1 1 d . . . . .
C10 C 0.4269(3) 0.7027(2) 0.23377(7) 0.0279(5) Uani 1 1 d . . . . .
H10 H 0.3507 0.7628 0.2484 0.034 Uiso 1 1 calc R U . . .
C11 C 0.4244(3) 0.6813(2) 0.18712(7) 0.0279(5) Uani 1 1 d . . . . .
H11 H 0.3464 0.7266 0.1697 0.033 Uiso 1 1 calc R U . . .
C12 C 0.4258(3) 0.7215(2) 0.32843(7) 0.0309(5) Uani 1 1 d . . . . .
H12A H 0.3071 0.6837 0.3178 0.037 Uiso 1 1 calc R U . . .
H12B H 0.4359 0.8163 0.3231 0.037 Uiso 1 1 calc R U . . .
C13 C 0.4595(3) 0.7134(2) 0.37791(7) 0.0300(5) Uani 1 1 d . . . . .
H13A H 0.5823 0.7425 0.3873 0.036 Uiso 1 1 calc R U . . .
H13B H 0.4405 0.6190 0.3830 0.036 Uiso 1 1 calc R U . . .
C14 C 0.3420(3) 0.8005(2) 0.40676(7) 0.0300(5) Uani 1 1 d . . . . .
H14A H 0.2193 0.7707 0.3975 0.036 Uiso 1 1 calc R U . . .
H14B H 0.3601 0.8947 0.4013 0.036 Uiso 1 1 calc R U . . .
C15 C 0.3751(3) 0.7950(2) 0.45681(7) 0.0285(5) Uani 1 1 d . . . . .
H15A H 0.4988 0.8219 0.4658 0.034 Uiso 1 1 calc R U . . .
H15B H 0.3534 0.7012 0.4623 0.034 Uiso 1 1 calc R U . . .
C16 C 0.2621(3) 0.8852(2) 0.48611(7) 0.0302(5) Uani 1 1 d . . . . .
H16A H 0.2835 0.9789 0.4805 0.036 Uiso 1 1 calc R U . . .
H16B H 0.1384 0.8582 0.4771 0.036 Uiso 1 1 calc R U . . .
C17 C 0.2947(3) 0.8804(2) 0.53622(7) 0.0293(5) Uani 1 1 d . . . . .
H17A H 0.4188 0.9062 0.5452 0.035 Uiso 1 1 calc R U . . .
H17B H 0.2714 0.7870 0.5419 0.035 Uiso 1 1 calc R U . . .
C18 C 0.1833(3) 0.9725(2) 0.56538(7) 0.0304(5) Uani 1 1 d . . . . .
H18A H 0.2064 1.0658 0.5595 0.036 Uiso 1 1 calc R U . . .
H18B H 0.0593 0.9466 0.5564 0.036 Uiso 1 1 calc R U . . .
C19 C 0.2152(3) 0.9688(2) 0.61552(7) 0.0307(5) Uani 1 1 d . . . . .
H19A H 0.3394 0.9934 0.6245 0.037 Uiso 1 1 calc R U . . .
H19B H 0.1898 0.8760 0.6216 0.037 Uiso 1 1 calc R U . . .
C20 C 0.1049(3) 1.0632(2) 0.64407(7) 0.0329(5) Uani 1 1 d . . . . .
H20A H 0.1309 1.1559 0.6380 0.039 Uiso 1 1 calc R U . . .
H20B H -0.0191 1.0389 0.6348 0.039 Uiso 1 1 calc R U . . .
C21 C 0.1335(3) 1.0609(3) 0.69430(8) 0.0339(5) Uani 1 1 d . . . . .
H21A H 0.1047 0.9688 0.7006 0.041 Uiso 1 1 calc R U . . .
H21B H 0.2579 1.0833 0.7036 0.041 Uiso 1 1 calc R U . . .
C22 C 0.0255(4) 1.1578(3) 0.72229(8) 0.0422(6) Uani 1 1 d . . . . .
H22A H 0.0560 1.2500 0.7164 0.051 Uiso 1 1 calc R U . . .
H22B H -0.0987 1.1363 0.7125 0.051 Uiso 1 1 calc R U . . .
C23 C 0.0501(5) 1.1547(3) 0.77245(9) 0.0548(8) Uani 1 1 d . . . . .
H23A H 0.0022 1.0685 0.7793 0.082 Uiso 1 1 calc R U . . .
H23B H -0.0104 1.2278 0.7885 0.082 Uiso 1 1 calc R U . . .
H23C H 0.1743 1.1658 0.7820 0.082 Uiso 1 1 calc R U . . .
B1 B 0.0187(4) 0.6157(3) 0.09343(10) 0.0395(6) Uani 1 1 d D . . . .
F1 F 0.0773(5) 0.7343(2) 0.12057(9) 0.0678(9) Uani 0.744(2) 1 d D . P A 1
F2 F -0.1030(5) 0.5399(4) 0.11361(11) 0.0696(10) Uani 0.744(2) 1 d D . P A 1
F3 F -0.0526(4) 0.6386(3) 0.05208(10) 0.0609(8) Uani 0.744(2) 1 d D . P A 1
F4 F 0.1583(4) 0.5318(3) 0.0899(2) 0.0724(11) Uani 0.744(2) 1 d D . P A 1
F1' F -0.0317(13) 0.7309(7) 0.1183(3) 0.0678(9) Uani 0.256(2) 1 d D . P A 2
F2' F -0.1134(17) 0.5279(15) 0.0953(4) 0.0696(10) Uani 0.256(2) 1 d D . P A 2
F3' F 0.0314(13) 0.6479(11) 0.0514(3) 0.0609(8) Uani 0.256(2) 1 d D . P A 2
F4' F 0.1765(13) 0.5713(12) 0.0974(9) 0.0724(11) Uani 0.256(2) 1 d D . P A 2
O2 O 1.0513(2) 0.42976(17) 0.28624(5) 0.0360(4) Uani 1 1 d . . . . .
N2 N 1.0082(2) 0.15907(18) 0.11126(6) 0.0262(4) Uani 1 1 d . . . . .
C24 C 1.0061(4) 0.2330(2) 0.07729(8) 0.0435(7) Uani 1 1 d . . . . .
H24 H 1.0055 0.3280 0.0837 0.052 Uiso 1 1 calc R U . . .
C25 C 1.0050(4) 0.1732(2) 0.03370(8) 0.0452(7) Uani 1 1 d . . . . .
H25 H 1.0071 0.2269 0.0102 0.054 Uiso 1 1 calc R U . . .
C26 C 1.0009(3) 0.0340(2) 0.02346(7) 0.0272(5) Uani 1 1 d . . . . .
C27 C 0.9986(3) -0.0391(2) 0.05927(7) 0.0330(5) Uani 1 1 d . . . . .
H27 H 0.9935 -0.1344 0.0536 0.040 Uiso 1 1 calc R U . . .
C28 C 1.0035(3) 0.0247(2) 0.10250(7) 0.0311(5) Uani 1 1 d . . . . .
H28 H 1.0036 -0.0267 0.1266 0.037 Uiso 1 1 calc R U . . .
C29 C 1.0163(3) 0.2261(2) 0.15712(7) 0.0268(5) Uani 1 1 d . . . . .
C30 C 1.1364(4) 0.3328(3) 0.17043(8) 0.0413(6) Uani 1 1 d . . . . .
H30 H 1.2132 0.3613 0.1497 0.050 Uiso 1 1 calc R U . . .
C31 C 1.1440(4) 0.3979(3) 0.21391(8) 0.0419(6) Uani 1 1 d . . . . .
H31 H 1.2256 0.4720 0.2231 0.050 Uiso 1 1 calc R U . . .
C32 C 1.0329(3) 0.3556(2) 0.24435(7) 0.0286(5) Uani 1 1 d . . . . .
C33 C 0.9141(3) 0.2484(2) 0.23091(7) 0.0306(5) Uani 1 1 d . . . . .
H33 H 0.8382 0.2191 0.2517 0.037 Uiso 1 1 calc R U . . .
C34 C 0.9054(3) 0.1831(2) 0.18698(7) 0.0298(5) Uani 1 1 d . . . . .
H34 H 0.8235 0.1094 0.1776 0.036 Uiso 1 1 calc R U . . .
C35 C 0.9400(3) 0.3947(2) 0.31938(7) 0.0297(5) Uani 1 1 d . . . . .
H35A H 0.9669 0.3062 0.3278 0.036 Uiso 1 1 calc R U . . .
H35B H 0.8170 0.3900 0.3077 0.036 Uiso 1 1 calc R U . . .
C36 C 0.9721(3) 0.5028(2) 0.35962(7) 0.0319(5) Uani 1 1 d . . . . .
H36A H 0.9517 0.5911 0.3501 0.038 Uiso 1 1 calc R U . . .
H36B H 1.0951 0.5046 0.3712 0.038 Uiso 1 1 calc R U . . .
C37 C 0.8561(3) 0.4811(2) 0.39702(7) 0.0301(5) Uani 1 1 d . . . . .
H37A H 0.8750 0.3921 0.4061 0.036 Uiso 1 1 calc R U . . .
H37B H 0.7332 0.4808 0.3856 0.036 Uiso 1 1 calc R U . . .
C38 C 0.8904(3) 0.5888(2) 0.43802(7) 0.0292(5) Uani 1 1 d . . . . .
H38A H 1.0135 0.5889 0.4493 0.035 Uiso 1 1 calc R U . . .
H38B H 0.8719 0.6777 0.4288 0.035 Uiso 1 1 calc R U . . .
C39 C 0.7752(3) 0.5688(2) 0.47594(7) 0.0301(5) Uani 1 1 d . . . . .
H39A H 0.7931 0.4797 0.4850 0.036 Uiso 1 1 calc R U . . .
H39B H 0.6521 0.5693 0.4647 0.036 Uiso 1 1 calc R U . . .
C40 C 0.8103(3) 0.6760(2) 0.51708(7) 0.0294(5) Uani 1 1 d . . . . .
H40A H 0.9337 0.6763 0.5281 0.035 Uiso 1 1 calc R U . . .
H40B H 0.7908 0.7651 0.5081 0.035 Uiso 1 1 calc R U . . .
C41 C 0.6963(3) 0.6546(2) 0.55505(7) 0.0308(5) Uani 1 1 d . . . . .
H41A H 0.7143 0.5647 0.5636 0.037 Uiso 1 1 calc R U . . .
H41B H 0.5730 0.6556 0.5440 0.037 Uiso 1 1 calc R U . . .
C42 C 0.7317(3) 0.7595(2) 0.59679(7) 0.0300(5) Uani 1 1 d . . . . .
H42A H 0.8558 0.7607 0.6074 0.036 Uiso 1 1 calc R U . . .
H42B H 0.7096 0.8492 0.5886 0.036 Uiso 1 1 calc R U . . .
C43 C 0.6202(3) 0.7333(2) 0.63488(8) 0.0337(5) Uani 1 1 d . . . . .
H43A H 0.4964 0.7339 0.6243 0.040 Uiso 1 1 calc R U . . .
H43B H 0.6402 0.6425 0.6423 0.040 Uiso 1 1 calc R U . . .
C44 C 0.6549(3) 0.8343(2) 0.67744(8) 0.0339(5) Uani 1 1 d . . . . .
H44A H 0.7786 0.8341 0.6881 0.041 Uiso 1 1 calc R U . . .
H44B H 0.6337 0.9251 0.6702 0.041 Uiso 1 1 calc R U . . .
C45 C 0.5429(4) 0.8052(3) 0.71482(9) 0.0465(7) Uani 1 1 d . . . . .
H45A H 0.4193 0.8076 0.7043 0.056 Uiso 1 1 calc R U . . .
H45B H 0.5616 0.7132 0.7212 0.056 Uiso 1 1 calc R U . . .
C46 C 0.5783(5) 0.9017(4) 0.75785(10) 0.0637(9) Uani 1 1 d . . . . .
H46A H 0.7009 0.9017 0.7683 0.096 Uiso 1 1 calc R U . . .
H46B H 0.5053 0.8739 0.7808 0.096 Uiso 1 1 calc R U . . .
H46C H 0.5515 0.9923 0.7524 0.096 Uiso 1 1 calc R U . . .
B2 B 0.5046(4) 0.0591(4) 0.10756(14) 0.0622(10) Uani 1 1 d D . . . .
F5 F 0.3871(5) 0.1368(5) 0.12430(16) 0.1173(14) Uani 0.744(2) 1 d D . P A 1
F6 F 0.4376(6) -0.0366(3) 0.07079(12) 0.1057(12) Uani 0.744(2) 1 d D . P A 1
F7 F 0.6324(4) 0.1379(3) 0.09155(15) 0.0965(11) Uani 0.744(2) 1 d D . P A 1
F8 F 0.5847(5) -0.0188(3) 0.13662(11) 0.0784(9) Uani 0.744(2) 1 d D . P A 1
F5' F 0.3739(14) 0.0015(12) 0.1304(4) 0.1173(14) Uani 0.256(2) 1 d D . P A 2
F6' F 0.4094(16) 0.1106(9) 0.0753(3) 0.1057(12) Uani 0.256(2) 1 d D . P A 2
F7' F 0.5371(12) 0.1803(8) 0.1399(3) 0.0965(11) Uani 0.256(2) 1 d D . P A 2
F8' F 0.6353(12) -0.0107(9) 0.1110(4) 0.0784(9) Uani 0.256(2) 1 d D . P A 2
O3 O 0.4232(17) 0.0932(13) -0.0019(4) 0.199(5) Uiso 0.5 1 d . . P B -1
H3A H 0.4091 0.0133 0.0057 0.298 Uiso 0.5 1 d R U P B -1
H3B H 0.5362 0.1150 0.0111 0.298 Uiso 0.5 1 d R U P B -1


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C9 1.371(3) . ?
O1 C12 1.427(3) . ?
N1 C1 1.341(3) . ?
N1 C5 1.352(3) . ?
N1 C6 1.450(3) . ?
C1 C2 1.370(3) . ?
C2 C3 1.390(3) . ?
C3 C4 1.398(3) . ?
C3 C3 1.488(4) 2_665 ?
C4 C5 1.368(3) . ?
C6 C11 1.377(3) . ?
C6 C7 1.386(3) . ?
C7 C8 1.377(3) . ?
C8 C9 1.392(3) . ?
C9 C10 1.383(3) . ?
C10 C11 1.391(3) . ?
C12 C13 1.513(3) . ?
C13 C14 1.524(3) . ?
C14 C15 1.524(3) . ?
C15 C16 1.525(3) . ?
C16 C17 1.524(3) . ?
C17 C18 1.525(3) . ?
C18 C19 1.522(3) . ?
C19 C20 1.523(3) . ?
C20 C21 1.520(3) . ?
C21 C22 1.518(3) . ?
C22 C23 1.517(4) . ?
B1 F2' 1.324(9) . ?
B1 F4' 1.325(9) . ?
B1 F3' 1.358(8) . ?
B1 F1' 1.379(7) . ?
B1 F3 1.386(4) . ?
B1 F1 1.387(4) . ?
B1 F2 1.402(4) . ?
B1 F4 1.405(4) . ?
O2 C32 1.370(3) . ?
O2 C35 1.427(3) . ?
N2 C28 1.341(3) . ?
N2 C24 1.349(3) . ?
N2 C29 1.447(3) . ?
C24 C25 1.366(3) . ?
C25 C26 1.392(3) . ?
C26 C27 1.390(3) . ?
C26 C26 1.482(4) 2_755 ?
C27 C28 1.367(3) . ?
C29 C34 1.378(3) . ?
C29 C30 1.381(3) . ?
C30 C31 1.377(3) . ?
C31 C32 1.389(3) . ?
C32 C33 1.379(3) . ?
C33 C34 1.390(3) . ?
C35 C36 1.511(3) . ?
C36 C37 1.516(3) . ?
C37 C38 1.526(3) . ?
C38 C39 1.521(3) . ?
C39 C40 1.527(3) . ?
C40 C41 1.520(3) . ?
C41 C42 1.527(3) . ?
C42 C43 1.522(3) . ?
C43 C44 1.522(3) . ?
C44 C45 1.514(3) . ?
C45 C46 1.509(4) . ?
B2 F8' 1.269(8) . ?
B2 F5 1.309(5) . ?
B2 F6' 1.360(8) . ?
B2 F7 1.387(5) . ?
B2 F8 1.394(5) . ?
B2 F5' 1.403(8) . ?
B2 F6 1.415(5) . ?
B2 F7' 1.452(8) . ?

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
C9 O1 C12 117.66(17) . . ?
C1 N1 C5 120.43(19) . . ?
C1 N1 C6 120.69(18) . . ?
C5 N1 C6 118.87(18) . . ?
N1 C1 C2 120.8(2) . . ?
C1 C2 C3 120.6(2) . . ?
C2 C3 C4 117.3(2) . . ?
C2 C3 C3 121.6(2) . 2_665 ?
C4 C3 C3 121.1(2) . 2_665 ?
C5 C4 C3 120.4(2) . . ?
N1 C5 C4 120.6(2) . . ?
C11 C6 C7 120.9(2) . . ?
C11 C6 N1 119.71(19) . . ?
C7 C6 N1 119.38(19) . . ?
C8 C7 C6 119.3(2) . . ?
C7 C8 C9 120.5(2) . . ?
O1 C9 C10 125.1(2) . . ?
O1 C9 C8 115.2(2) . . ?
C10 C9 C8 119.7(2) . . ?
C9 C10 C11 119.9(2) . . ?
C6 C11 C10 119.7(2) . . ?
O1 C12 C13 107.91(18) . . ?
C12 C13 C14 112.18(19) . . ?
C13 C14 C15 113.08(19) . . ?
C14 C15 C16 113.52(19) . . ?
C17 C16 C15 113.81(19) . . ?
C16 C17 C18 113.55(19) . . ?
C19 C18 C17 114.00(19) . . ?
C18 C19 C20 113.16(19) . . ?
C21 C20 C19 114.3(2) . . ?
C22 C21 C20 113.5(2) . . ?
C23 C22 C21 114.2(2) . . ?
F2' B1 F4' 116.7(10) . . ?
F2' B1 F3' 112.1(7) . . ?
F4' B1 F3' 96.0(12) . . ?
F2' B1 F1' 103.0(8) . . ?
F4' B1 F1' 123.7(9) . . ?
F3' B1 F1' 104.6(7) . . ?
F3 B1 F1 111.9(2) . . ?
F3 B1 F2 109.1(3) . . ?
F1 B1 F2 112.6(3) . . ?
F3 B1 F4 112.9(4) . . ?
F1 B1 F4 107.8(3) . . ?
F2 B1 F4 102.3(3) . . ?
C32 O2 C35 118.38(17) . . ?
C28 N2 C24 120.14(19) . . ?
C28 N2 C29 120.46(18) . . ?
C24 N2 C29 119.39(19) . . ?
N2 C24 C25 120.9(2) . . ?
C24 C25 C26 120.4(2) . . ?
C27 C26 C25 117.1(2) . . ?
C27 C26 C26 121.2(2) . 2_755 ?
C25 C26 C26 121.7(3) . 2_755 ?
C28 C27 C26 120.7(2) . . ?
N2 C28 C27 120.7(2) . . ?
C34 C29 C30 120.7(2) . . ?
C34 C29 N2 120.10(19) . . ?
C30 C29 N2 119.18(19) . . ?
C31 C30 C29 119.6(2) . . ?
C30 C31 C32 120.3(2) . . ?
O2 C32 C33 125.5(2) . . ?
O2 C32 C31 114.7(2) . . ?
C33 C32 C31 119.8(2) . . ?
C32 C33 C34 120.0(2) . . ?
C29 C34 C33 119.6(2) . . ?
O2 C35 C36 106.87(18) . . ?
C35 C36 C37 112.54(19) . . ?
C36 C37 C38 112.65(19) . . ?
C39 C38 C37 113.46(19) . . ?
C38 C39 C40 113.45(19) . . ?
C41 C40 C39 113.18(19) . . ?
C40 C41 C42 113.93(19) . . ?
C43 C42 C41 112.96(19) . . ?
C44 C43 C42 114.4(2) . . ?
C45 C44 C43 113.3(2) . . ?
C46 C45 C44 114.3(2) . . ?
F8' B2 F6' 139.0(8) . . ?
F5 B2 F7 108.7(4) . . ?
F5 B2 F8 116.3(4) . . ?
F7 B2 F8 108.3(3) . . ?
F8' B2 F5' 106.5(7) . . ?
F6' B2 F5' 101.6(8) . . ?
F5 B2 F6 113.1(4) . . ?
F7 B2 F6 106.6(4) . . ?
F8 B2 F6 103.3(3) . . ?
F8' B2 F7' 107.2(6) . . ?
F6' B2 F7' 98.8(6) . . ?
F5' B2 F7' 95.8(7) . . ?

_refine_diff_density_max         0.796
_refine_diff_density_min         -0.614
_refine_diff_density_rms         0.059



