# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_subPc-Por
_database_code_depnum_ccdc_archive 'CCDC 1477369'
_audit_update_record             
;
2016-04-30 deposited with the CCDC.
2016-08-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C120 H101 B Cl6 N12 O5'
_chemical_formula_weight         2014.64

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'
O O 0.0492 0.0322 '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'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'C m c 21'

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

_cell_length_a                   26.6592(9)
_cell_length_b                   23.6211(7)
_cell_length_c                   19.6982(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     12404.4(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    120
_cell_measurement_reflns_used    3466
_cell_measurement_theta_min      3.3128
_cell_measurement_theta_max      67.3050

_exptl_crystal_description       rod
_exptl_crystal_colour            purple
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.079
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4208
_exptl_absorpt_coefficient_mu    1.675
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.87679
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      120
_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  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.2141
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            11919
_diffrn_reflns_av_R_equivalents  0.0313
_diffrn_reflns_av_sigmaI/netI    0.0396
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         3.32
_diffrn_reflns_theta_max         67.42
_reflns_number_total             6933
_reflns_number_gt                5329
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_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)+(0.1857P)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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.58(3)
_refine_ls_number_reflns         6933
_refine_ls_number_parameters     607
_refine_ls_number_restraints     43
_refine_ls_R_factor_all          0.0948
_refine_ls_R_factor_gt           0.0831
_refine_ls_wR_factor_ref         0.2563
_refine_ls_wR_factor_gt          0.2429
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_restrained_S_all      1.076
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
N8 N 0.0000 0.3764(2) -0.0033(3) 0.0375(13) Uani 1 2 d S . .
N6 N 0.0000 0.5364(2) 0.0799(4) 0.0445(16) Uani 1 2 d S . .
N9 N 0.05394(18) 0.73259(19) 0.2519(3) 0.0512(13) Uani 1 1 d . . .
C30 C 0.0409(2) 0.3424(2) -0.0157(3) 0.0464(13) Uani 1 1 d . . .
N4 N 0.0000 0.8322(3) 0.3609(4) 0.0514(18) Uani 1 2 d S . .
C9 C 0.0432(2) 0.8130(2) 0.3328(4) 0.0499(14) Uani 1 1 d . . .
C32 C 0.12980(15) 0.31757(14) -0.0339(2) 0.0508(14) Uani 1 1 d G . .
C37 C 0.14524(18) 0.31844(16) -0.1013(2) 0.0650(19) Uani 1 1 d G . .
C36 C 0.1797(2) 0.2787(2) -0.1245(2) 0.081(2) Uani 1 1 d G . .
H36 H 0.1900 0.2793 -0.1696 0.097 Uiso 1 1 calc R . .
C35 C 0.19867(17) 0.23814(18) -0.0803(3) 0.081(3) Uani 1 1 d G . .
C34 C 0.18323(18) 0.23728(16) -0.0129(3) 0.076(2) Uani 1 1 d G . .
H34 H 0.1959 0.2101 0.0166 0.091 Uiso 1 1 calc R . .
C33 C 0.14879(17) 0.27699(16) 0.01030(19) 0.0571(16) Uani 1 1 d G . .
N3 N 0.08688(19) 0.84015(19) 0.3375(4) 0.0575(14) Uani 1 1 d . . .
O2 O 0.2360(2) 1.0006(2) 0.2807(4) 0.0844(17) Uani 1 1 d . . .
C10 C 0.0274(2) 0.7677(2) 0.2887(4) 0.0583(17) Uani 1 1 d . . .
C29 C 0.0917(2) 0.3587(2) -0.0106(3) 0.0442(12) Uani 1 1 d . . .
C15 C 0.0913(2) 0.5499(2) 0.0864(3) 0.0430(12) Uani 1 1 d . . .
C65 C 0.0528(2) 0.6560(2) 0.1762(3) 0.0451(13) Uani 1 1 d . . .
H65 H 0.0877 0.6566 0.1757 0.054 Uiso 1 1 calc R . .
C25 C 0.10791(12) 0.50005(12) 0.0563(2) 0.0437(12) Uani 1 1 d G . .
C26 C 0.15843(10) 0.48438(15) 0.0433(3) 0.0463(13) Uani 1 1 d G . .
H26 H 0.1866 0.5064 0.0519 0.056 Uiso 1 1 calc R . .
C27 C 0.15834(10) 0.42916(15) 0.0148(3) 0.0502(14) Uani 1 1 d G . .
H27 H 0.1865 0.4087 0.0015 0.060 Uiso 1 1 calc R . .
C28 C 0.10776(12) 0.41069(12) 0.0102(2) 0.0445(13) Uani 1 1 d G . .
N7 N 0.07659(9) 0.45451(13) 0.0358(2) 0.0430(10) Uani 1 1 d G . .
H7 H 0.0444 0.4536 0.0385 0.052 Uiso 1 1 calc R . .
Cl4 Cl 0.0000 0.29739(15) 0.1768(3) 0.1159(13) Uani 1 2 d S . .
Cl3 Cl 0.05435(11) 0.39830(15) 0.20495(17) 0.1173(10) Uani 1 1 d . . .
C16 C 0.13295(13) 0.58806(15) 0.1079(2) 0.0492(15) Uani 1 1 d G . .
C17 C 0.14661(16) 0.63371(17) 0.06737(19) 0.0596(17) Uani 1 1 d G . .
C18 C 0.18452(18) 0.67013(17) 0.0883(2) 0.074(2) Uani 1 1 d G . .
H18 H 0.1937 0.7007 0.0612 0.089 Uiso 1 1 calc R . .
C19 C 0.20878(16) 0.66090(19) 0.1498(3) 0.072(2) Uani 1 1 d G . .
C20 C 0.19512(16) 0.6153(2) 0.1903(2) 0.070(2) Uani 1 1 d G . .
H20 H 0.2114 0.6091 0.2314 0.084 Uiso 1 1 calc R . .
C21 C 0.15721(15) 0.57883(16) 0.1694(2) 0.0506(14) Uani 1 1 d G . .
N2 N 0.0448(2) 0.9168(2) 0.3900(4) 0.0643(16) Uani 1 1 d . . .
C12 C 0.0268(2) 0.6958(2) 0.2136(4) 0.0466(13) Uani 1 1 d . . .
O1 O 0.0000 0.8574(3) 0.4786(3) 0.0603(16) Uani 1 2 d SDU . .
C14 C 0.0422(2) 0.5647(2) 0.0994(3) 0.0411(12) Uani 1 1 d . . .
C13 C 0.0270(2) 0.6150(2) 0.1391(3) 0.0426(12) Uani 1 1 d . . .
C8 C 0.0851(3) 0.8943(3) 0.3604(5) 0.066(2) Uani 1 1 d . . .
O3 O 0.1900(2) 1.0923(2) 0.3089(4) 0.094(2) Uani 1 1 d . . .
C31 C 0.0243(2) 0.2864(2) -0.0372(3) 0.0487(14) Uani 1 1 d . . .
H31 H 0.0449 0.2561 -0.0487 0.058 Uiso 1 1 calc R . .
C39 C 0.1312(3) 0.2747(3) 0.0809(5) 0.077(2) Uani 1 1 d . . .
H39A H 0.0981 0.2585 0.0822 0.115 Uiso 1 1 calc R . .
H39B H 0.1302 0.3122 0.0994 0.115 Uiso 1 1 calc R . .
H39C H 0.1536 0.2517 0.1072 0.115 Uiso 1 1 calc R . .
N1 N 0.0000 1.0043(3) 0.3861(6) 0.077(3) Uani 1 2 d S . .
C22 C 0.1411(3) 0.5320(2) 0.2154(4) 0.0585(17) Uani 1 1 d . . .
H22A H 0.1547 0.5382 0.2600 0.088 Uiso 1 1 calc R . .
H22B H 0.1532 0.4965 0.1981 0.088 Uiso 1 1 calc R . .
H22C H 0.1052 0.5311 0.2179 0.088 Uiso 1 1 calc R . .
C7 C 0.0437(3) 0.9740(3) 0.3830(5) 0.0676(19) Uani 1 1 d . . .
C41 C 0.2626(2) 0.95292(18) 0.2672(3) 0.075(2) Uani 1 1 d G . .
C46 C 0.2590(2) 0.9277(2) 0.2036(3) 0.081(2) Uani 1 1 d G . .
C45 C 0.2879(2) 0.8804(2) 0.1884(3) 0.085(3) Uani 1 1 d G . .
H45 H 0.2855 0.8635 0.1459 0.102 Uiso 1 1 calc R . .
C44 C 0.3203(2) 0.8582(2) 0.2369(3) 0.087(3) Uani 1 1 d G . .
H44 H 0.3396 0.8265 0.2267 0.104 Uiso 1 1 calc R . .
C43 C 0.3238(2) 0.8833(2) 0.3005(3) 0.082(2) Uani 1 1 d G . .
H43 H 0.3455 0.8685 0.3329 0.099 Uiso 1 1 calc R . .
C42 C 0.2950(2) 0.9307(2) 0.3156(2) 0.082(2) Uani 1 1 d G . .
C47 C 0.2997(4) 0.9584(4) 0.3837(6) 0.090(3) Uani 1 1 d . . .
H47A H 0.2705 0.9501 0.4105 0.135 Uiso 1 1 calc R . .
H47B H 0.3027 0.9986 0.3780 0.135 Uiso 1 1 calc R . .
H47C H 0.3290 0.9442 0.4064 0.135 Uiso 1 1 calc R . .
C38 C 0.1255(4) 0.3614(4) -0.1498(5) 0.089(3) Uani 1 1 d . . .
H38A H 0.0895 0.3614 -0.1483 0.133 Uiso 1 1 calc R . .
H38B H 0.1365 0.3523 -0.1949 0.133 Uiso 1 1 calc R . .
H38C H 0.1378 0.3982 -0.1374 0.133 Uiso 1 1 calc R . .
C23 C 0.1214(4) 0.6453(3) -0.0008(5) 0.081(2) Uani 1 1 d . . .
H23A H 0.0874 0.6569 0.0066 0.122 Uiso 1 1 calc R . .
H23B H 0.1219 0.6116 -0.0279 0.122 Uiso 1 1 calc R . .
H23C H 0.1392 0.6749 -0.0241 0.122 Uiso 1 1 calc R . .
B B 0.0000 0.8815(5) 0.4109(8) 0.070(3) Uani 1 2 d SD . .
C50 C 0.1373(4) 1.1657(4) 0.2699(4) 0.142(6) Uani 1 1 d G . .
C51 C 0.1131(4) 1.2164(4) 0.2843(6) 0.172(7) Uani 1 1 d GU . .
H51 H 0.0921 1.2328 0.2521 0.207 Uiso 1 1 calc R . .
C52 C 0.1204(4) 1.2426(3) 0.3467(6) 0.132(4) Uani 1 1 d GU . .
H52 H 0.1042 1.2766 0.3563 0.158 Uiso 1 1 calc R . .
C53 C 0.1518(4) 1.2181(4) 0.3947(5) 0.172(7) Uani 1 1 d GU . .
H53 H 0.1566 1.2357 0.4365 0.206 Uiso 1 1 calc R . .
C54 C 0.1760(3) 1.1674(3) 0.3804(4) 0.120(4) Uani 1 1 d GU . .
C49 C 0.1688(3) 1.1412(2) 0.3180(4) 0.094(3) Uani 1 1 d G . .
C64 C 0.0000 0.3699(5) 0.1666(8) 0.082(3) Uani 1 2 d S . .
H64 H 0.0000 0.3790 0.1180 0.098 Uiso 1 2 calc SR . .
C63 C 0.0000 0.4800(4) 0.8729(7) 0.071(3) Uani 1 2 d S . .
H63 H 0.0000 0.4528 0.9105 0.086 Uiso 1 2 calc SR . .
C6 C 0.11497(18) 1.04207(13) 0.3464(3) 0.084(3) Uani 1 1 d G . .
H6 H 0.0978 1.0756 0.3553 0.101 Uiso 1 1 calc R . .
C1 C 0.16317(19) 1.04384(14) 0.3196(3) 0.081(3) Uani 1 1 d G . .
C2 C 0.18876(15) 0.99380(18) 0.3062(3) 0.076(2) Uani 1 1 d G . .
C3 C 0.16614(16) 0.94198(14) 0.3197(4) 0.082(3) Uani 1 1 d G . .
H3 H 0.1833 0.9085 0.3107 0.098 Uiso 1 1 calc R . .
C4 C 0.11794(17) 0.94020(13) 0.3465(3) 0.073(2) Uani 1 1 d G . .
C5 C 0.09235(15) 0.99025(18) 0.3598(3) 0.069(2) Uani 1 1 d G . .
C40 C 0.2357(4) 0.1941(4) -0.1048(9) 0.125(5) Uani 1 1 d . . .
H40A H 0.2567 0.2103 -0.1393 0.187 Uiso 1 1 calc R . .
H40B H 0.2177 0.1624 -0.1233 0.187 Uiso 1 1 calc R . .
H40C H 0.2560 0.1817 -0.0675 0.187 Uiso 1 1 calc R . .
C24 C 0.2502(5) 0.7013(6) 0.1767(7) 0.141(6) Uani 1 1 d . . .
H24A H 0.2826 0.6859 0.1661 0.212 Uiso 1 1 calc R . .
H24B H 0.2470 0.7052 0.2250 0.212 Uiso 1 1 calc R . .
H24C H 0.2467 0.7377 0.1556 0.212 Uiso 1 1 calc R . .
C48 C 0.2269(4) 0.9518(5) 0.1511(7) 0.106(3) Uani 1 1 d . . .
H48A H 0.1934 0.9558 0.1684 0.160 Uiso 1 1 calc R . .
H48B H 0.2266 0.9272 0.1123 0.160 Uiso 1 1 calc R . .
H48C H 0.2395 0.9883 0.1381 0.160 Uiso 1 1 calc R . .
Cl2 Cl 0.0000 0.44180(13) 0.80190(18) 0.0860(8) Uani 1 2 d S . .
Cl1 Cl 0.05485(10) 0.52091(10) 0.88267(14) 0.0931(7) Uani 1 1 d . . .
C62 C 0.0000 0.9402(3) 0.5484(4) 0.130(7) Uani 1 2 d SGD . .
H62 H 0.0000 0.9645 0.5113 0.156 Uiso 1 2 calc SR . .
C61 C 0.00000(9) 0.9622(3) 0.6139(5) 0.160(10) Uani 1 2 d SGD . .
H61 H 0.0000 1.0011 0.6206 0.192 Uiso 1 2 calc SR . .
C60 C 0.0000(2) 0.9258(4) 0.6694(4) 0.147(9) Uani 1 2 d SGD . .
H60 H 0.0000 0.9405 0.7132 0.176 Uiso 1 2 calc SR . .
C59 C 0.0000(3) 0.8676(4) 0.6595(4) 0.117(6) Uani 1 2 d SGD . .
H59 H 0.0000 0.8433 0.6966 0.141 Uiso 1 2 calc SR . .
C58 C 0.00000(18) 0.8457(3) 0.5940(4) 0.085(4) Uani 1 2 d SGD . .
H58 H 0.0000 0.8067 0.5873 0.102 Uiso 1 2 calc SR . .
C57 C 0.00000(6) 0.8820(3) 0.5385(3) 0.071(3) Uani 1 2 d SGDU . .
C56 C 0.1283(7) 1.1320(8) 0.2027(10) 0.160(6) Uani 1 1 d U . .
H56A H 0.1000 1.1072 0.2084 0.241 Uiso 1 1 calc R . .
H56B H 0.1575 1.1101 0.1921 0.241 Uiso 1 1 calc R . .
H56C H 0.1216 1.1581 0.1664 0.241 Uiso 1 1 calc R . .
C55 C 0.2119(6) 1.1399(7) 0.4347(9) 0.149(5) Uani 1 1 d U . .
H55A H 0.2086 1.1597 0.4770 0.223 Uiso 1 1 calc R . .
H55B H 0.2460 1.1425 0.4192 0.223 Uiso 1 1 calc R . .
H55C H 0.2031 1.1009 0.4409 0.223 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
N8 C30 1.376(7) . ?
N8 C30 1.376(7) 3 ?
N6 C14 1.363(6) 3 ?
N6 C14 1.363(6) . ?
N9 C10 1.309(9) . ?
N9 C12 1.358(8) . ?
C30 C29 1.412(9) . ?
C30 C31 1.457(8) . ?
N4 C9 1.355(7) . ?
N4 C9 1.355(7) 3 ?
N4 B 1.526(15) . ?
C9 N3 1.333(8) . ?
C9 C10 1.441(9) . ?
C32 C37 1.3900 . ?
C32 C33 1.3900 . ?
C32 C29 1.477(6) . ?
C37 C36 1.3900 . ?
C37 C38 1.490(11) . ?
C36 C35 1.3900 . ?
C35 C34 1.3900 . ?
C35 C40 1.512(9) . ?
C34 C33 1.3900 . ?
C33 C39 1.469(10) . ?
N3 C8 1.358(8) . ?
O2 C41 1.357(7) . ?
O2 C2 1.366(7) . ?
C10 C10 1.462(13) 3 ?
C29 C28 1.364(6) . ?
C15 C14 1.380(8) . ?
C15 C25 1.391(6) . ?
C15 C16 1.490(6) . ?
C65 C12 1.381(8) . ?
C65 C13 1.393(8) . ?
C25 C26 1.4200 . ?
C25 N7 1.4200 . ?
C26 C27 1.4200 . ?
C27 C28 1.4200 . ?
C28 N7 1.4200 . ?
Cl4 C64 1.724(13) . ?
Cl3 C64 1.767(8) . ?
C16 C17 1.3900 . ?
C16 C21 1.3900 . ?
C17 C18 1.3900 . ?
C17 C23 1.527(10) . ?
C18 C19 1.3900 . ?
C19 C20 1.3900 . ?
C19 C24 1.553(9) . ?
C20 C21 1.3900 . ?
C21 C22 1.494(8) . ?
N2 C8 1.332(10) . ?
N2 C7 1.359(8) . ?
N2 B 1.512(10) . ?
C12 C12 1.431(11) 3 ?
O1 C57 1.314(9) . ?
O1 B 1.450(17) . ?
C14 C13 1.480(7) . ?
C13 C13 1.442(11) 3 ?
C8 C4 1.421(7) . ?
O3 C49 1.299(8) . ?
O3 C1 1.366(5) . ?
C31 C31 1.297(13) 3 ?
N1 C7 1.369(9) . ?
N1 C7 1.369(9) 3 ?
C7 C5 1.428(9) . ?
C41 C46 1.3900 . ?
C41 C42 1.3900 . ?
C46 C45 1.3900 . ?
C46 C48 1.458(13) . ?
C45 C44 1.3900 . ?
C44 C43 1.3900 . ?
C43 C42 1.3900 . ?
C42 C47 1.498(11) . ?
B N2 1.512(10) 3 ?
C50 C51 1.3900 . ?
C50 C49 1.3900 . ?
C50 C56 1.56(2) . ?
C51 C52 1.3900 . ?
C52 C53 1.3900 . ?
C53 C54 1.3900 . ?
C54 C49 1.3900 . ?
C54 C55 1.576(17) . ?
C64 Cl3 1.767(8) 3 ?
C63 Cl2 1.665(14) . ?
C63 Cl1 1.763(6) . ?
C63 Cl1 1.763(6) 3 ?
C6 C1 1.3900 . ?
C6 C5 1.3900 . ?
C1 C2 1.3900 . ?
C2 C3 1.3900 . ?
C3 C4 1.3900 . ?
C4 C5 1.3900 . ?
C62 C61 1.3900 . ?
C62 C57 1.3900 . ?
C61 C60 1.3900 . ?
C60 C59 1.3900 . ?
C59 C58 1.3900 . ?
C58 C57 1.3900 . ?

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
C30 N8 C30 104.8(6) . 3 ?
C14 N6 C14 111.2(6) 3 . ?
C10 N9 C12 115.2(5) . . ?
N8 C30 C29 126.0(5) . . ?
N8 C30 C31 110.0(5) . . ?
C29 C30 C31 124.0(5) . . ?
C9 N4 C9 116.2(8) . 3 ?
C9 N4 B 121.3(4) . . ?
C9 N4 B 121.3(4) 3 . ?
N3 C9 N4 123.6(5) . . ?
N3 C9 C10 130.8(6) . . ?
N4 C9 C10 104.3(5) . . ?
C37 C32 C33 120.0 . . ?
C37 C32 C29 119.3(3) . . ?
C33 C32 C29 120.6(3) . . ?
C32 C37 C36 120.0 . . ?
C32 C37 C38 121.2(4) . . ?
C36 C37 C38 118.8(4) . . ?
C35 C36 C37 120.0 . . ?
C36 C35 C34 120.0 . . ?
C36 C35 C40 120.8(7) . . ?
C34 C35 C40 119.2(7) . . ?
C35 C34 C33 120.0 . . ?
C34 C33 C32 120.0 . . ?
C34 C33 C39 119.8(4) . . ?
C32 C33 C39 120.1(4) . . ?
C9 N3 C8 116.4(5) . . ?
C41 O2 C2 117.2(5) . . ?
N9 C10 C9 130.3(6) . . ?
N9 C10 C10 122.7(4) . 3 ?
C9 C10 C10 106.9(4) . 3 ?
C28 C29 C30 124.6(5) . . ?
C28 C29 C32 118.0(5) . . ?
C30 C29 C32 117.3(5) . . ?
C14 C15 C25 126.5(5) . . ?
C14 C15 C16 120.1(4) . . ?
C25 C15 C16 113.4(4) . . ?
C12 C65 C13 120.4(5) . . ?
C15 C25 C26 126.8(3) . . ?
C15 C25 N7 125.2(3) . . ?
C26 C25 N7 108.0 . . ?
C25 C26 C27 108.0 . . ?
C28 C27 C26 108.0 . . ?
C29 C28 N7 125.4(3) . . ?
C29 C28 C27 126.4(3) . . ?
N7 C28 C27 108.0 . . ?
C28 N7 C25 108.0 . . ?
C17 C16 C21 120.0 . . ?
C17 C16 C15 120.1(3) . . ?
C21 C16 C15 119.9(3) . . ?
C18 C17 C16 120.0 . . ?
C18 C17 C23 118.0(4) . . ?
C16 C17 C23 122.0(4) . . ?
C17 C18 C19 120.0 . . ?
C20 C19 C18 120.0 . . ?
C20 C19 C24 117.8(6) . . ?
C18 C19 C24 122.1(6) . . ?
C19 C20 C21 120.0 . . ?
C20 C21 C16 120.0 . . ?
C20 C21 C22 119.1(4) . . ?
C16 C21 C22 120.8(4) . . ?
C8 N2 C7 111.7(7) . . ?
C8 N2 B 122.5(6) . . ?
C7 N2 B 123.9(7) . . ?
N9 C12 C65 117.7(5) . . ?
N9 C12 C12 122.1(3) . 3 ?
C65 C12 C12 120.1(3) . 3 ?
C57 O1 B 130.7(7) . . ?
N6 C14 C15 127.4(5) . . ?
N6 C14 C13 108.5(5) . . ?
C15 C14 C13 124.0(5) . . ?
C65 C13 C13 119.5(3) . 3 ?
C65 C13 C14 134.5(5) . . ?
C13 C13 C14 105.8(3) 3 . ?
N2 C8 N3 123.3(6) . . ?
N2 C8 C4 106.1(5) . . ?
N3 C8 C4 129.2(7) . . ?
C49 O3 C1 119.6(6) . . ?
C31 C31 C30 107.6(3) 3 . ?
C7 N1 C7 116.6(7) . 3 ?
N2 C7 N1 122.3(7) . . ?
N2 C7 C5 106.3(6) . . ?
N1 C7 C5 130.3(6) . . ?
O2 C41 C46 119.8(5) . . ?
O2 C41 C42 120.1(5) . . ?
C46 C41 C42 120.0 . . ?
C41 C46 C45 120.0 . . ?
C41 C46 C48 120.8(7) . . ?
C45 C46 C48 119.1(7) . . ?
C44 C45 C46 120.0 . . ?
C45 C44 C43 120.0 . . ?
C44 C43 C42 120.0 . . ?
C43 C42 C41 120.0 . . ?
C43 C42 C47 119.8(6) . . ?
C41 C42 C47 120.2(6) . . ?
O1 B N2 117.8(7) . . ?
O1 B N2 117.8(7) . 3 ?
N2 B N2 104.2(9) . 3 ?
O1 B N4 107.1(8) . . ?
N2 B N4 104.1(8) . . ?
N2 B N4 104.1(8) 3 . ?
C51 C50 C49 120.0 . . ?
C51 C50 C56 122.6(9) . . ?
C49 C50 C56 117.3(9) . . ?
C50 C51 C52 120.0 . . ?
C51 C52 C53 120.0 . . ?
C54 C53 C52 120.0 . . ?
C49 C54 C53 120.0 . . ?
C49 C54 C55 120.1(9) . . ?
C53 C54 C55 119.9(9) . . ?
O3 C49 C54 117.2(7) . . ?
O3 C49 C50 122.7(7) . . ?
C54 C49 C50 120.0 . . ?
Cl4 C64 Cl3 109.1(6) . 3 ?
Cl4 C64 Cl3 109.1(6) . . ?
Cl3 C64 Cl3 110.2(8) 3 . ?
Cl2 C63 Cl1 112.8(5) . . ?
Cl2 C63 Cl1 112.8(5) . 3 ?
Cl1 C63 Cl1 112.1(5) . 3 ?
C1 C6 C5 120.0 . . ?
O3 C1 C2 115.2(4) . . ?
O3 C1 C6 124.6(4) . . ?
C2 C1 C6 120.0 . . ?
O2 C2 C1 115.0(4) . . ?
O2 C2 C3 125.0(4) . . ?
C1 C2 C3 120.0 . . ?
C4 C3 C2 120.0 . . ?
C5 C4 C3 120.0 . . ?
C5 C4 C8 108.0(4) . . ?
C3 C4 C8 131.8(4) . . ?
C4 C5 C6 120.0 . . ?
C4 C5 C7 106.1(4) . . ?
C6 C5 C7 133.8(4) . . ?
C61 C62 C57 120.0 . . ?
C62 C61 C60 120.0 . . ?
C59 C60 C61 120.0 . . ?
C60 C59 C58 120.0 . . ?
C57 C58 C59 120.0 . . ?
O1 C57 C58 115.7(6) . . ?
O1 C57 C62 124.3(6) . . ?
C58 C57 C62 120.0 . . ?

_diffrn_measured_fraction_theta_max 0.973
_diffrn_reflns_theta_full        67.42
_diffrn_measured_fraction_theta_full 0.973
_refine_diff_density_max         0.456
_refine_diff_density_min         -0.323
_refine_diff_density_rms         0.065

# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.896 0.052 842 182 ' '
2 0.500 0.396 0.052 842 182 ' '
3 0.000 0.104 0.552 842 184 ' '
4 0.500 0.604 0.552 842 184 ' '
_platon_squeeze_details          
;
;
#
