# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_CzCF3oB
_database_code_depnum_ccdc_archive 'CCDC 1907673'
loop_
_audit_author_name
_audit_author_address
'Ajay Kumar'
;University of Ulsan
South Korea
;
_audit_update_record             
;
2019-04-03 deposited with the CCDC.	2020-02-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C74 H66 B2 F6 N2'
_chemical_formula_weight         1118.90

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'
B B 0.0013 0.0007 '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'
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                   12.9382(3)
_cell_length_b                   13.8024(3)
_cell_length_c                   16.8033(4)
_cell_angle_alpha                89.6883(11)
_cell_angle_beta                 86.9237(12)
_cell_angle_gamma                84.5603(11)
_cell_volume                     2982.88(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9991
_cell_measurement_theta_min      2.35
_cell_measurement_theta_max      27.31

_exptl_crystal_description       Block
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.246
_exptl_crystal_F_000             1176
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.404
_exptl_crystal_size_mid          0.287
_exptl_crystal_size_min          0.251
_exptl_absorpt_coefficient_mu    0.084
_shelx_estimated_absorpt_T_min   0.967
_shelx_estimated_absorpt_T_max   0.979
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6916
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2014)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            52929
_diffrn_reflns_av_unetI/netI     0.0371
_diffrn_reflns_av_R_equivalents  0.0369
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.482
_diffrn_reflns_theta_max         27.486
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             13615
_reflns_number_gt                10009
_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 APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_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)+(0.0922P)²+1.9368P] 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         13615
_refine_ls_number_parameters     757
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0864
_refine_ls_R_factor_gt           0.0650
_refine_ls_wR_factor_ref         0.1992
_refine_ls_wR_factor_gt          0.1818
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_restrained_S_all      1.055
_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
F1 F 0.53134(12) 0.17117(12) 0.29691(13) 0.0710(5) Uani 1 1 d . . . . .
F2 F 0.48476(13) 0.29262(17) 0.22645(14) 0.0848(6) Uani 1 1 d . . . . .
F3 F 0.49028(13) 0.30930(15) 0.35142(13) 0.0840(7) Uani 1 1 d . . . . .
N1 N 0.91040(12) 0.16327(12) 0.23529(9) 0.0263(3) Uani 1 1 d . . . . .
B1 B 0.96920(18) 0.37394(17) 0.26630(13) 0.0285(5) Uani 1 1 d . . . . .
C1 C 0.99161(18) 0.20559(17) 0.10209(13) 0.0383(5) Uani 1 1 d . . . . .
H1A H 0.940049 0.256667 0.090604 0.046 Uiso 1 1 calc R U . . .
C2 C 1.0749(2) 0.1798(2) 0.04835(14) 0.0482(6) Uani 1 1 d . . . . .
H2A H 1.080708 0.214536 -0.000419 0.058 Uiso 1 1 calc R U . . .
C3 C 1.1493(2) 0.1049(2) 0.06430(15) 0.0488(6) Uani 1 1 d . . . . .
H3A H 1.205938 0.089568 0.026743 0.059 Uiso 1 1 calc R U . . .
C4 C 1.14266(18) 0.05183(19) 0.13413(15) 0.0413(5) Uani 1 1 d . . . . .
H4A H 1.193541 -0.000353 0.144352 0.050 Uiso 1 1 calc R U . . .
C5 C 1.0695(2) -0.03952(19) 0.31197(16) 0.0473(6) Uani 1 1 d . . . . .
H5A H 1.133457 -0.075545 0.296064 0.057 Uiso 1 1 calc R U . . .
C6 C 1.0167(3) -0.0607(2) 0.38254(17) 0.0598(8) Uani 1 1 d . . . . .
H6A H 1.044696 -0.111567 0.415575 0.072 Uiso 1 1 calc R U . . .
C7 C 0.9229(2) -0.0084(2) 0.40585(16) 0.0547(7) Uani 1 1 d . . . . .
H7A H 0.887585 -0.024933 0.454329 0.066 Uiso 1 1 calc R U . . .
C8 C 0.87981(19) 0.06693(17) 0.36043(13) 0.0389(5) Uani 1 1 d . . . . .
H8A H 0.815495 0.102131 0.376555 0.047 Uiso 1 1 calc R U . . .
C9 C 0.98633(15) 0.15427(15) 0.17299(12) 0.0281(4) Uani 1 1 d . . . . .
C10 C 1.05993(16) 0.07623(16) 0.18933(12) 0.0312(4) Uani 1 1 d . . . . .
C11 C 1.02728(16) 0.03569(15) 0.26452(13) 0.0323(4) Uani 1 1 d . . . . .
C12 C 0.93405(16) 0.08937(15) 0.29016(12) 0.0290(4) Uani 1 1 d . . . . .
C13 C 0.83188(15) 0.24208(14) 0.24985(11) 0.0261(4) Uani 1 1 d . . . . .
C14 C 0.72968(16) 0.21837(15) 0.25759(12) 0.0300(4) Uani 1 1 d . . . . .
H14A H 0.714328 0.153421 0.248921 0.036 Uiso 1 1 calc R U . . .
C15 C 0.65009(16) 0.29022(16) 0.27809(13) 0.0337(5) Uani 1 1 d . . . . .
C16 C 0.67122(17) 0.38561(17) 0.28735(14) 0.0386(5) Uani 1 1 d . . . . .
H16A H 0.616788 0.434672 0.301212 0.046 Uiso 1 1 calc R U . . .
C17 C 0.77277(17) 0.40877(16) 0.27614(14) 0.0364(5) Uani 1 1 d . . . . .
H17A H 0.786208 0.475008 0.280060 0.044 Uiso 1 1 calc R U . . .
C18 C 0.85676(16) 0.33854(15) 0.25924(12) 0.0283(4) Uani 1 1 d . . . . .
C19 C 1.05461(16) 0.30518(15) 0.30655(11) 0.0288(4) Uani 1 1 d . . . . .
C20 C 1.03451(17) 0.26033(16) 0.38094(12) 0.0324(4) Uani 1 1 d . . . . .
C21 C 1.10968(19) 0.19554(18) 0.41291(14) 0.0407(5) Uani 1 1 d . . . . .
H21A H 1.094549 0.166143 0.462905 0.049 Uiso 1 1 calc R U . . .
C22 C 1.20614(19) 0.17219(18) 0.37444(15) 0.0430(6) Uani 1 1 d . . . . .
C23 C 1.22714(18) 0.21847(18) 0.30322(15) 0.0401(5) Uani 1 1 d . . . . .
H23A H 1.293462 0.204506 0.276554 0.048 Uiso 1 1 calc R U . . .
C24 C 1.15485(16) 0.28477(16) 0.26907(12) 0.0330(5) Uani 1 1 d . . . . .
C25 C 0.93530(19) 0.28684(19) 0.43151(13) 0.0416(5) Uani 1 1 d . . . . .
H25A H 0.888933 0.332850 0.402280 0.062 Uiso 1 1 calc R U . . .
H25B H 0.900696 0.227927 0.443598 0.062 Uiso 1 1 calc R U . . .
H25C H 0.952180 0.316867 0.481312 0.062 Uiso 1 1 calc R U . . .
C26 C 1.2862(2) 0.1005(2) 0.4097(2) 0.0682(9) Uani 1 1 d . . . . .
H26A H 1.257640 0.075233 0.459975 0.102 Uiso 1 1 calc R U . . .
H26B H 1.304802 0.046565 0.372348 0.102 Uiso 1 1 calc R U . . .
H26C H 1.348389 0.133057 0.419651 0.102 Uiso 1 1 calc R U . . .
C27 C 1.18784(19) 0.3318(2) 0.19194(14) 0.0470(6) Uani 1 1 d . . . . .
H27A H 1.130396 0.376734 0.174130 0.070 Uiso 1 1 calc R U . . .
H27B H 1.248122 0.367870 0.200110 0.070 Uiso 1 1 calc R U . . .
H27C H 1.206454 0.281534 0.151376 0.070 Uiso 1 1 calc R U . . .
C28 C 0.98906(16) 0.48088(16) 0.23967(13) 0.0323(4) Uani 1 1 d . . . . .
C29 C 0.96708(18) 0.51784(17) 0.16320(14) 0.0375(5) Uani 1 1 d . . . . .
C30 C 0.99479(18) 0.60939(17) 0.14005(15) 0.0407(5) Uani 1 1 d . . . . .
H30A H 0.980530 0.631902 0.087878 0.049 Uiso 1 1 calc R U . . .
C31 C 1.04206(17) 0.66851(18) 0.18988(16) 0.0416(5) Uani 1 1 d . . . . .
C32 C 1.06045(18) 0.63449(17) 0.26584(16) 0.0419(5) Uani 1 1 d . . . . .
H32A H 1.091265 0.674833 0.301651 0.050 Uiso 1 1 calc R U . . .
C33 C 1.03534(17) 0.54292(17) 0.29180(14) 0.0361(5) Uani 1 1 d . . . . .
C34 C 0.9210(3) 0.4593(2) 0.10111(15) 0.0549(7) Uani 1 1 d . . . . .
H34A H 0.904673 0.396753 0.123934 0.082 Uiso 1 1 calc R U . . .
H34B H 0.857302 0.495167 0.083420 0.082 Uiso 1 1 calc R U . . .
H34C H 0.971151 0.447969 0.055527 0.082 Uiso 1 1 calc R U . . .
C35 C 1.0731(2) 0.7666(2) 0.1622(2) 0.0592(8) Uani 1 1 d . . . . .
H35A H 1.105347 0.797876 0.205535 0.089 Uiso 1 1 calc R U . . .
H35B H 1.122732 0.757844 0.116148 0.089 Uiso 1 1 calc R U . . .
H35C H 1.011194 0.807636 0.147127 0.089 Uiso 1 1 calc R U . . .
C36 C 1.0549(2) 0.5150(2) 0.37680(15) 0.0502(6) Uani 1 1 d . . . . .
H36A H 1.034073 0.449496 0.387194 0.075 Uiso 1 1 calc R U . . .
H36B H 1.129084 0.515875 0.385666 0.075 Uiso 1 1 calc R U . . .
H36C H 1.014375 0.561484 0.412871 0.075 Uiso 1 1 calc R U . . .
C37 C 0.54012(18) 0.26536(19) 0.28907(17) 0.0469(6) Uani 1 1 d . . . . .
F4 F 0.6321(3) 0.43968(14) 0.01170(13) 0.1289(12) Uani 1 1 d . . . . .
F5 F 0.75348(18) 0.50614(17) -0.04930(13) 0.0947(7) Uani 1 1 d . . . . .
F6 F 0.6024(2) 0.53651(16) -0.08312(12) 0.0992(8) Uani 1 1 d . . . . .
N2 N 0.59707(14) 0.64522(12) 0.25338(9) 0.0292(4) Uani 1 1 d . . . . .
B2 B 0.57976(17) 0.86157(17) 0.19287(13) 0.0276(5) Uani 1 1 d . . . . .
C38 C 0.76507(18) 0.68789(16) 0.30612(14) 0.0375(5) Uani 1 1 d . . . . .
H38A H 0.797683 0.700909 0.255700 0.045 Uiso 1 1 calc R U . . .
C39 C 0.8161(2) 0.69423(19) 0.37576(16) 0.0475(6) Uani 1 1 d . . . . .
H39A H 0.885248 0.712360 0.373072 0.057 Uiso 1 1 calc R U . . .
C40 C 0.7687(2) 0.6747(2) 0.45008(16) 0.0514(7) Uani 1 1 d . . . . .
H40A H 0.805852 0.680386 0.496840 0.062 Uiso 1 1 calc R U . . .
C41 C 0.6694(2) 0.64731(19) 0.45644(14) 0.0445(6) Uani 1 1 d . . . . .
H41A H 0.637749 0.633974 0.507149 0.053 Uiso 1 1 calc R U . . .
C42 C 0.4338(2) 0.57642(19) 0.42027(15) 0.0445(6) Uani 1 1 d . . . . .
H42A H 0.437323 0.575481 0.476599 0.053 Uiso 1 1 calc R U . . .
C43 C 0.3487(2) 0.5474(2) 0.38539(18) 0.0532(7) Uani 1 1 d . . . . .
H43A H 0.292364 0.527210 0.417931 0.064 Uiso 1 1 calc R U . . .
C44 C 0.3436(2) 0.54702(19) 0.30272(17) 0.0489(6) Uani 1 1 d . . . . .
H44A H 0.284288 0.525165 0.280015 0.059 Uiso 1 1 calc R U . . .
C45 C 0.42287(18) 0.57772(17) 0.25285(14) 0.0387(5) Uani 1 1 d . . . . .
H45A H 0.419189 0.577109 0.196545 0.046 Uiso 1 1 calc R U . . .
C46 C 0.66400(16) 0.66166(14) 0.31306(12) 0.0292(4) Uani 1 1 d . . . . .
C47 C 0.61545(17) 0.63935(16) 0.38735(12) 0.0329(5) Uani 1 1 d . . . . .
C48 C 0.51573(17) 0.60755(15) 0.37175(12) 0.0326(4) Uani 1 1 d . . . . .
C49 C 0.50807(17) 0.60949(15) 0.28869(12) 0.0305(4) Uani 1 1 d . . . . .
C50 C 0.61267(16) 0.66760(15) 0.17070(11) 0.0295(4) Uani 1 1 d . . . . .
C51 C 0.62832(18) 0.58891(16) 0.11883(12) 0.0351(5) Uani 1 1 d . . . . .
H51A H 0.629906 0.524409 0.139058 0.042 Uiso 1 1 calc R U . . .
C52 C 0.64162(19) 0.60463(17) 0.03743(13) 0.0381(5) Uani 1 1 d . . . . .
C53 C 0.64262(19) 0.69817(18) 0.00793(13) 0.0398(5) Uani 1 1 d . . . . .
H53A H 0.652966 0.708947 -0.047691 0.048 Uiso 1 1 calc R U . . .
C54 C 0.62842(18) 0.77595(17) 0.06012(12) 0.0354(5) Uani 1 1 d . . . . .
H54A H 0.630505 0.839883 0.039248 0.043 Uiso 1 1 calc R U . . .
C55 C 0.61100(15) 0.76442(15) 0.14293(11) 0.0288(4) Uani 1 1 d . . . . .
C56 C 0.50423(16) 0.85992(15) 0.26947(12) 0.0295(4) Uani 1 1 d . . . . .
C57 C 0.40559(17) 0.82449(16) 0.26711(14) 0.0369(5) Uani 1 1 d . . . . .
C58 C 0.34500(18) 0.81652(18) 0.33716(17) 0.0476(6) Uani 1 1 d . . . . .
H58A H 0.278591 0.792979 0.334641 0.057 Uiso 1 1 calc R U . . .
C59 C 0.3781(2) 0.84169(19) 0.41039(16) 0.0498(7) Uani 1 1 d . . . . .
C60 C 0.4725(2) 0.88023(18) 0.41235(14) 0.0443(6) Uani 1 1 d . . . . .
H60A H 0.495361 0.899688 0.462089 0.053 Uiso 1 1 calc R U . . .
C61 C 0.53518(17) 0.89148(16) 0.34357(13) 0.0342(5) Uani 1 1 d . . . . .
C62 C 0.36063(19) 0.7994(2) 0.18974(17) 0.0487(6) Uani 1 1 d . . . . .
H62A H 0.411364 0.808212 0.145489 0.073 Uiso 1 1 calc R U . . .
H62B H 0.344266 0.731508 0.191314 0.073 Uiso 1 1 calc R U . . .
H62C H 0.297027 0.842174 0.182129 0.073 Uiso 1 1 calc R U . . .
C63 C 0.3127(3) 0.8275(3) 0.4864(2) 0.0785(11) Uani 1 1 d . . . . .
H63A H 0.248793 0.799566 0.473493 0.118 Uiso 1 1 calc R U . . .
H63B H 0.352097 0.783404 0.522070 0.118 Uiso 1 1 calc R U . . .
H63C H 0.294894 0.890535 0.512767 0.118 Uiso 1 1 calc R U . . .
C64 C 0.63704(19) 0.93344(19) 0.35196(14) 0.0422(5) Uani 1 1 d . . . . .
H64A H 0.673041 0.937313 0.299381 0.063 Uiso 1 1 calc R U . . .
H64B H 0.624255 0.998771 0.375106 0.063 Uiso 1 1 calc R U . . .
H64C H 0.680257 0.891600 0.386862 0.063 Uiso 1 1 calc R U . . .
C65 C 0.61934(16) 0.95783(15) 0.15610(12) 0.0300(4) Uani 1 1 d . . . . .
C66 C 0.72630(17) 0.96793(16) 0.14043(12) 0.0324(4) Uani 1 1 d . . . . .
C67 C 0.75796(19) 1.04956(17) 0.10009(13) 0.0379(5) Uani 1 1 d . . . . .
H67A H 0.830196 1.055257 0.090723 0.045 Uiso 1 1 calc R U . . .
C68 C 0.6876(2) 1.12225(18) 0.07337(13) 0.0416(5) Uani 1 1 d . . . . .
C69 C 0.5829(2) 1.11318(18) 0.08970(14) 0.0415(5) Uani 1 1 d . . . . .
H69A H 0.533425 1.162949 0.072290 0.050 Uiso 1 1 calc R U . . .
C70 C 0.54764(18) 1.03371(17) 0.13074(13) 0.0360(5) Uani 1 1 d . . . . .
C71 C 0.80945(17) 0.89347(18) 0.16805(15) 0.0412(5) Uani 1 1 d . . . . .
H71A H 0.776917 0.840279 0.195316 0.062 Uiso 1 1 calc R U . . .
H71B H 0.852769 0.867606 0.121934 0.062 Uiso 1 1 calc R U . . .
H71C H 0.852790 0.924069 0.204864 0.062 Uiso 1 1 calc R U . . .
C72 C 0.7227(3) 1.2105(2) 0.02997(19) 0.0639(8) Uani 1 1 d . . . . .
H72A H 0.661709 1.253557 0.015924 0.096 Uiso 1 1 calc R U . . .
H72B H 0.765236 1.245500 0.064507 0.096 Uiso 1 1 calc R U . . .
H72C H 0.763857 1.189819 -0.018664 0.096 Uiso 1 1 calc R U . . .
C73 C 0.4310(2) 1.0313(2) 0.14332(18) 0.0523(7) Uani 1 1 d . . . . .
H73A H 0.416186 0.972248 0.172704 0.078 Uiso 1 1 calc R U . . .
H73B H 0.401839 1.088686 0.173895 0.078 Uiso 1 1 calc R U . . .
H73C H 0.399659 1.031466 0.091513 0.078 Uiso 1 1 calc R U . . .
C74 C 0.6567(3) 0.5206(2) -0.01938(15) 0.0548(7) 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
F1 C37 1.321(3) . ?
F2 C37 1.337(3) . ?
F3 C37 1.320(3) . ?
N1 C9 1.394(2) . ?
N1 C12 1.395(3) . ?
N1 C13 1.429(3) . ?
B1 C19 1.566(3) . ?
B1 C28 1.580(3) . ?
B1 C18 1.589(3) . ?
C1 C9 1.384(3) . ?
C1 C2 1.389(3) . ?
C2 C3 1.380(4) . ?
C3 C4 1.383(4) . ?
C4 C10 1.396(3) . ?
C5 C6 1.381(4) . ?
C5 C11 1.394(3) . ?
C6 C7 1.390(4) . ?
C7 C8 1.378(3) . ?
C8 C12 1.390(3) . ?
C9 C10 1.405(3) . ?
C10 C11 1.438(3) . ?
C11 C12 1.403(3) . ?
C13 C14 1.391(3) . ?
C13 C18 1.411(3) . ?
C14 C15 1.391(3) . ?
C15 C16 1.381(3) . ?
C15 C37 1.497(3) . ?
C16 C17 1.384(3) . ?
C17 C18 1.404(3) . ?
C19 C20 1.414(3) . ?
C19 C24 1.415(3) . ?
C20 C21 1.386(3) . ?
C20 C25 1.517(3) . ?
C21 C22 1.385(4) . ?
C22 C23 1.380(4) . ?
C22 C26 1.506(4) . ?
C23 C24 1.390(3) . ?
C24 C27 1.506(3) . ?
C28 C29 1.413(3) . ?
C28 C33 1.422(3) . ?
C29 C30 1.394(3) . ?
C29 C34 1.504(3) . ?
C30 C31 1.378(4) . ?
C31 C32 1.383(4) . ?
C31 C35 1.512(3) . ?
C32 C33 1.396(3) . ?
C33 C36 1.506(3) . ?
F4 C74 1.291(3) . ?
F5 C74 1.322(4) . ?
F6 C74 1.318(3) . ?
N2 C46 1.393(3) . ?
N2 C49 1.397(3) . ?
N2 C50 1.429(2) . ?
B2 C56 1.575(3) . ?
B2 C65 1.580(3) . ?
B2 C55 1.593(3) . ?
C38 C39 1.381(3) . ?
C38 C46 1.388(3) . ?
C39 C40 1.398(4) . ?
C40 C41 1.372(4) . ?
C41 C47 1.396(3) . ?
C42 C43 1.368(4) . ?
C42 C48 1.401(3) . ?
C43 C44 1.394(4) . ?
C44 C45 1.385(3) . ?
C45 C49 1.391(3) . ?
C46 C47 1.413(3) . ?
C47 C48 1.439(3) . ?
C48 C49 1.404(3) . ?
C50 C51 1.389(3) . ?
C50 C55 1.412(3) . ?
C51 C52 1.388(3) . ?
C52 C53 1.381(3) . ?
C52 C74 1.498(3) . ?
C53 C54 1.382(3) . ?
C54 C55 1.408(3) . ?
C56 C61 1.412(3) . ?
C56 C57 1.412(3) . ?
C57 C58 1.389(3) . ?
C57 C62 1.508(4) . ?
C58 C59 1.381(4) . ?
C59 C60 1.379(4) . ?
C59 C63 1.516(3) . ?
C60 C61 1.393(3) . ?
C61 C64 1.503(3) . ?
C65 C70 1.412(3) . ?
C65 C66 1.415(3) . ?
C66 C67 1.395(3) . ?
C66 C71 1.506(3) . ?
C67 C68 1.379(4) . ?
C68 C69 1.385(4) . ?
C68 C72 1.511(3) . ?
C69 C70 1.393(3) . ?
C70 C73 1.516(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
C9 N1 C12 107.97(16) . . ?
C9 N1 C13 127.48(17) . . ?
C12 N1 C13 123.75(16) . . ?
C19 B1 C28 121.62(18) . . ?
C19 B1 C18 118.98(18) . . ?
C28 B1 C18 119.18(18) . . ?
C9 C1 C2 117.7(2) . . ?
C3 C2 C1 121.4(2) . . ?
C2 C3 C4 121.0(2) . . ?
C3 C4 C10 118.9(2) . . ?
C6 C5 C11 118.7(2) . . ?
C5 C6 C7 120.8(2) . . ?
C8 C7 C6 121.7(2) . . ?
C7 C8 C12 117.5(2) . . ?
C1 C9 N1 129.26(19) . . ?
C1 C9 C10 121.63(19) . . ?
N1 C9 C10 108.98(17) . . ?
C4 C10 C9 119.4(2) . . ?
C4 C10 C11 133.6(2) . . ?
C9 C10 C11 106.99(18) . . ?
C5 C11 C12 119.6(2) . . ?
C5 C11 C10 133.5(2) . . ?
C12 C11 C10 106.88(18) . . ?
C8 C12 N1 129.2(2) . . ?
C8 C12 C11 121.7(2) . . ?
N1 C12 C11 109.12(17) . . ?
C14 C13 C18 121.52(18) . . ?
C14 C13 N1 116.59(17) . . ?
C18 C13 N1 121.83(17) . . ?
C15 C14 C13 119.67(19) . . ?
C16 C15 C14 120.50(19) . . ?
C16 C15 C37 119.1(2) . . ?
C14 C15 C37 120.4(2) . . ?
C15 C16 C17 119.1(2) . . ?
C16 C17 C18 122.8(2) . . ?
C17 C18 C13 116.27(18) . . ?
C17 C18 B1 115.88(18) . . ?
C13 C18 B1 127.10(18) . . ?
C20 C19 C24 117.47(19) . . ?
C20 C19 B1 121.58(18) . . ?
C24 C19 B1 120.95(18) . . ?
C21 C20 C19 120.2(2) . . ?
C21 C20 C25 117.6(2) . . ?
C19 C20 C25 122.0(2) . . ?
C22 C21 C20 122.2(2) . . ?
C23 C22 C21 117.6(2) . . ?
C23 C22 C26 121.0(3) . . ?
C21 C22 C26 121.4(2) . . ?
C22 C23 C24 122.4(2) . . ?
C23 C24 C19 120.0(2) . . ?
C23 C24 C27 117.4(2) . . ?
C19 C24 C27 122.7(2) . . ?
C29 C28 C33 117.0(2) . . ?
C29 C28 B1 122.66(19) . . ?
C33 C28 B1 120.29(19) . . ?
C30 C29 C28 120.4(2) . . ?
C30 C29 C34 116.6(2) . . ?
C28 C29 C34 122.8(2) . . ?
C31 C30 C29 122.5(2) . . ?
C30 C31 C32 117.5(2) . . ?
C30 C31 C35 121.2(2) . . ?
C32 C31 C35 121.4(2) . . ?
C31 C32 C33 122.3(2) . . ?
C32 C33 C28 120.2(2) . . ?
C32 C33 C36 117.8(2) . . ?
C28 C33 C36 122.0(2) . . ?
F3 C37 F1 107.4(2) . . ?
F3 C37 F2 105.8(2) . . ?
F1 C37 F2 104.9(2) . . ?
F3 C37 C15 112.4(2) . . ?
F1 C37 C15 113.8(2) . . ?
F2 C37 C15 111.8(2) . . ?
C46 N2 C49 108.44(16) . . ?
C46 N2 C50 126.07(17) . . ?
C49 N2 C50 125.34(17) . . ?
C56 B2 C65 123.49(18) . . ?
C56 B2 C55 120.09(18) . . ?
C65 B2 C55 116.13(17) . . ?
C39 C38 C46 117.1(2) . . ?
C38 C39 C40 121.7(2) . . ?
C41 C40 C39 120.9(2) . . ?
C40 C41 C47 119.1(2) . . ?
C43 C42 C48 119.1(2) . . ?
C42 C43 C44 120.9(2) . . ?
C45 C44 C43 121.7(2) . . ?
C44 C45 C49 117.2(2) . . ?
C38 C46 N2 129.20(19) . . ?
C38 C46 C47 122.16(19) . . ?
N2 C46 C47 108.46(18) . . ?
C41 C47 C46 119.0(2) . . ?
C41 C47 C48 133.7(2) . . ?
C46 C47 C48 107.22(18) . . ?
C42 C48 C49 119.4(2) . . ?
C42 C48 C47 133.8(2) . . ?
C49 C48 C47 106.80(18) . . ?
C45 C49 N2 129.25(19) . . ?
C45 C49 C48 121.8(2) . . ?
N2 C49 C48 108.99(18) . . ?
C51 C50 C55 121.64(18) . . ?
C51 C50 N2 116.42(18) . . ?
C55 C50 N2 121.93(18) . . ?
C52 C51 C50 119.9(2) . . ?
C53 C52 C51 120.3(2) . . ?
C53 C52 C74 119.2(2) . . ?
C51 C52 C74 120.6(2) . . ?
C52 C53 C54 119.4(2) . . ?
C53 C54 C55 122.8(2) . . ?
C54 C55 C50 115.99(19) . . ?
C54 C55 B2 116.23(18) . . ?
C50 C55 B2 127.43(17) . . ?
C61 C56 C57 117.95(19) . . ?
C61 C56 B2 120.40(18) . . ?
C57 C56 B2 121.62(19) . . ?
C58 C57 C56 119.8(2) . . ?
C58 C57 C62 118.2(2) . . ?
C56 C57 C62 121.9(2) . . ?
C59 C58 C57 122.2(2) . . ?
C60 C59 C58 118.0(2) . . ?
C60 C59 C63 120.9(3) . . ?
C58 C59 C63 121.0(3) . . ?
C59 C60 C61 121.9(2) . . ?
C60 C61 C56 119.9(2) . . ?
C60 C61 C64 118.0(2) . . ?
C56 C61 C64 122.11(19) . . ?
C70 C65 C66 117.46(19) . . ?
C70 C65 B2 120.34(18) . . ?
C66 C65 B2 121.94(19) . . ?
C67 C66 C65 120.4(2) . . ?
C67 C66 C71 117.8(2) . . ?
C65 C66 C71 121.84(19) . . ?
C68 C67 C66 122.0(2) . . ?
C67 C68 C69 117.7(2) . . ?
C67 C68 C72 121.6(2) . . ?
C69 C68 C72 120.7(2) . . ?
C68 C69 C70 122.4(2) . . ?
C69 C70 C65 120.1(2) . . ?
C69 C70 C73 117.3(2) . . ?
C65 C70 C73 122.6(2) . . ?
F4 C74 F6 107.4(3) . . ?
F4 C74 F5 107.7(3) . . ?
F6 C74 F5 103.2(2) . . ?
F4 C74 C52 113.6(2) . . ?
F6 C74 C52 112.1(2) . . ?
F5 C74 C52 112.2(2) . . ?

_refine_diff_density_max         0.466
_refine_diff_density_min         -0.512
_refine_diff_density_rms         0.057

