# 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_test-15sq
_database_code_depnum_ccdc_archive 'CCDC 2016379'
loop_
_audit_author_name
_audit_author_address
shp
;Shanxi University
China
;
_audit_update_record             
;
2020-07-15 deposited with the CCDC.	2020-09-11 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            'C66 H64 B2 N2'
_chemical_formula_weight         906.81

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -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'

_cell_length_a                   23.1432(18)
_cell_length_b                   21.8377(17)
_cell_length_c                   23.4589(18)
_cell_angle_alpha                90
_cell_angle_beta                 94.819(3)
_cell_angle_gamma                90
_cell_volume                     11814.1(16)
_cell_formula_units_Z            8
_cell_measurement_temperature    297(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.020
_exptl_crystal_F_000             3872
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    0.058
_shelx_estimated_absorpt_T_min   0.983
_shelx_estimated_absorpt_T_max   0.989
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      297(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            70269
_diffrn_reflns_av_unetI/netI     0.0411
_diffrn_reflns_av_R_equivalents  0.0625
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.934
_diffrn_reflns_theta_max         25.050
_diffrn_reflns_theta_full        25.050
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             10428
_reflns_number_gt                6274
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.0033(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         10428
_refine_ls_number_parameters     644
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1269
_refine_ls_R_factor_gt           0.0930
_refine_ls_wR_factor_ref         0.3023
_refine_ls_wR_factor_gt          0.2746
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_restrained_S_all      1.058
_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
B1 B 0.69561(14) 0.35548(15) 0.35264(14) 0.0597(8) Uani 1 1 d . . . . .
B2 B 0.78376(16) 1.01071(15) 0.38554(14) 0.0645(9) Uani 1 1 d . . . . .
N1 N 0.76088(9) 0.60657(10) 0.40211(11) 0.0619(6) Uani 1 1 d . . . . .
N2 N 0.71580(10) 0.75651(10) 0.41466(11) 0.0624(6) Uani 1 1 d . . . . .
C1 C 0.74474(14) 0.31606(13) 0.32785(14) 0.0674(8) Uani 1 1 d . . . . .
C2 C 0.79858(15) 0.31006(17) 0.35803(16) 0.0853(10) Uani 1 1 d . . . . .
C3 C 0.84160(18) 0.2764(2) 0.3347(2) 0.1122(14) Uani 1 1 d . . . . .
H3 H 0.8767 0.2705 0.3564 0.135 Uiso 1 1 calc R U . . .
C4 C 0.8344(2) 0.25080(19) 0.2798(2) 0.1046(13) Uani 1 1 d . . . . .
C5 C 0.78152(19) 0.25852(16) 0.25042(17) 0.0872(10) Uani 1 1 d . . . . .
H5 H 0.7753 0.2417 0.2140 0.105 Uiso 1 1 calc R U . . .
C6 C 0.73691(14) 0.29011(13) 0.27240(13) 0.0702(8) Uani 1 1 d . . . . .
C7 C 0.68113(19) 0.29888(19) 0.23595(16) 0.0967(11) Uani 1 1 d . . . . .
H7A H 0.6812 0.3384 0.2179 0.145 Uiso 1 1 calc R U . . .
H7B H 0.6492 0.2964 0.2594 0.145 Uiso 1 1 calc R U . . .
H7C H 0.6774 0.2676 0.2072 0.145 Uiso 1 1 calc R U . . .
C8 C 0.81324(19) 0.3372(2) 0.4165(2) 0.1164(15) Uani 1 1 d . . . . .
H8A H 0.8364 0.3733 0.4132 0.175 Uiso 1 1 calc R U . . .
H8B H 0.8346 0.3078 0.4404 0.175 Uiso 1 1 calc R U . . .
H8C H 0.7781 0.3478 0.4333 0.175 Uiso 1 1 calc R U . . .
C9 C 0.8837(2) 0.2179(3) 0.2562(3) 0.149(2) Uani 1 1 d . . . . .
H9A H 0.8693 0.1932 0.2243 0.224 Uiso 1 1 calc R U . . .
H9B H 0.9026 0.1923 0.2853 0.224 Uiso 1 1 calc R U . . .
H9C H 0.9110 0.2472 0.2438 0.224 Uiso 1 1 calc R U . . .
C10 C 0.63594(13) 0.32832(12) 0.36898(13) 0.0643(7) Uani 1 1 d . . . . .
C11 C 0.63351(15) 0.27680(13) 0.40540(14) 0.0731(9) Uani 1 1 d . . . . .
C12 C 0.5806(2) 0.25930(16) 0.42342(17) 0.0940(12) Uani 1 1 d . . . . .
H12 H 0.5798 0.2266 0.4487 0.113 Uiso 1 1 calc R U . . .
C13 C 0.5292(2) 0.2876(2) 0.4059(2) 0.1004(12) Uani 1 1 d . . . . .
C14 C 0.53172(16) 0.3352(2) 0.3680(2) 0.1005(12) Uani 1 1 d . . . . .
H14 H 0.4973 0.3539 0.3540 0.121 Uiso 1 1 calc R U . . .
C15 C 0.58345(14) 0.35660(15) 0.34944(15) 0.0772(9) Uani 1 1 d . . . . .
C16 C 0.57972(18) 0.4078(2) 0.3071(2) 0.1103(14) Uani 1 1 d . . . . .
H16A H 0.5508 0.3984 0.2766 0.165 Uiso 1 1 calc R U . . .
H16B H 0.6166 0.4130 0.2918 0.165 Uiso 1 1 calc R U . . .
H16C H 0.5694 0.4449 0.3256 0.165 Uiso 1 1 calc R U . . .
C17 C 0.6865(2) 0.24114(17) 0.42611(18) 0.0973(12) Uani 1 1 d . . . . .
H17A H 0.6751 0.2039 0.4437 0.146 Uiso 1 1 calc R U . . .
H17B H 0.7098 0.2651 0.4535 0.146 Uiso 1 1 calc R U . . .
H17C H 0.7085 0.2316 0.3943 0.146 Uiso 1 1 calc R U . . .
C18 C 0.4713(3) 0.2700(3) 0.4275(3) 0.167(3) Uani 1 1 d . . . . .
H18A H 0.4684 0.2262 0.4290 0.250 Uiso 1 1 calc R U . . .
H18B H 0.4404 0.2859 0.4020 0.250 Uiso 1 1 calc R U . . .
H18C H 0.4687 0.2866 0.4650 0.250 Uiso 1 1 calc R U . . .
C19 C 0.70921(13) 0.42424(13) 0.36355(13) 0.0656(8) Uani 1 1 d . . . . .
C20 C 0.75198(14) 0.45372(13) 0.33513(14) 0.0712(8) Uani 1 1 d . . . . .
H20 H 0.7703 0.4321 0.3076 0.085 Uiso 1 1 calc R U . . .
C21 C 0.76817(13) 0.51378(14) 0.34631(14) 0.0720(8) Uani 1 1 d . . . . .
H21 H 0.7956 0.5325 0.3253 0.086 Uiso 1 1 calc R U . . .
C22 C 0.74340(12) 0.54571(12) 0.38891(13) 0.0626(7) Uani 1 1 d . . . . .
C23 C 0.70002(13) 0.51855(13) 0.41700(14) 0.0675(8) Uani 1 1 d . . . . .
H23 H 0.6820 0.5403 0.4447 0.081 Uiso 1 1 calc R U . . .
C24 C 0.68333(13) 0.45917(13) 0.40399(14) 0.0660(8) Uani 1 1 d . . . . .
H24 H 0.6537 0.4418 0.4230 0.079 Uiso 1 1 calc R U . . .
C25 C 0.72250(12) 0.65457(13) 0.40766(13) 0.0623(7) Uani 1 1 d . . . . .
C26 C 0.75424(12) 0.70875(12) 0.41173(12) 0.0605(7) Uani 1 1 d . . . . .
C27 C 0.81322(12) 0.69449(13) 0.40819(13) 0.0633(7) Uani 1 1 d . . . . .
H27 H 0.8439 0.7221 0.4094 0.076 Uiso 1 1 calc R U . . .
C28 C 0.81670(11) 0.63207(13) 0.40255(12) 0.0607(7) Uani 1 1 d . . . . .
C29 C 0.86954(12) 0.59431(13) 0.40475(13) 0.0651(7) Uani 1 1 d . . . . .
C30 C 0.87549(14) 0.54129(15) 0.43596(15) 0.0775(9) Uani 1 1 d . . . . .
H30 H 0.8445 0.5272 0.4551 0.093 Uiso 1 1 calc R U . . .
C31 C 0.92699(18) 0.50820(18) 0.43958(18) 0.0954(11) Uani 1 1 d . . . . .
H31 H 0.9300 0.4715 0.4597 0.114 Uiso 1 1 calc R U . . .
C32 C 0.97276(19) 0.5300(2) 0.4134(2) 0.1123(14) Uani 1 1 d . . . . .
H32 H 1.0078 0.5089 0.4170 0.135 Uiso 1 1 calc R U . . .
C33 C 0.96820(18) 0.5828(2) 0.3817(2) 0.1127(14) Uani 1 1 d . . . . .
H33 H 0.9996 0.5971 0.3633 0.135 Uiso 1 1 calc R U . . .
C34 C 0.91671(15) 0.61426(19) 0.37748(17) 0.0890(10) Uani 1 1 d . . . . .
H34 H 0.9135 0.6499 0.3557 0.107 Uiso 1 1 calc R U . . .
C35 C 0.66317(12) 0.66888(13) 0.40686(14) 0.0666(8) Uani 1 1 d . . . . .
H35 H 0.6323 0.6414 0.4037 0.080 Uiso 1 1 calc R U . . .
C36 C 0.65985(12) 0.73144(13) 0.41164(14) 0.0661(8) Uani 1 1 d . . . . .
C37 C 0.60694(13) 0.76746(14) 0.41804(14) 0.0701(8) Uani 1 1 d . . . . .
C38 C 0.55545(16) 0.7468(2) 0.3908(2) 0.1117(15) Uani 1 1 d . . . . .
H38 H 0.5551 0.7119 0.3681 0.134 Uiso 1 1 calc R U . . .
C39 C 0.5050(2) 0.7775(3) 0.3972(3) 0.153(2) Uani 1 1 d . . . . .
H39 H 0.4707 0.7628 0.3787 0.184 Uiso 1 1 calc R U . . .
C40 C 0.5035(2) 0.8293(3) 0.4299(3) 0.142(2) Uani 1 1 d . . . . .
H40 H 0.4686 0.8491 0.4343 0.171 Uiso 1 1 calc R U . . .
C41 C 0.55469(18) 0.85128(19) 0.4562(2) 0.1007(12) Uani 1 1 d . . . . .
H41 H 0.5548 0.8874 0.4773 0.121 Uiso 1 1 calc R U . . .
C42 C 0.60603(15) 0.81998(15) 0.45142(15) 0.0770(9) Uani 1 1 d . . . . .
H42 H 0.6402 0.8342 0.4707 0.092 Uiso 1 1 calc R U . . .
C43 C 0.73239(12) 0.81904(12) 0.40796(12) 0.0587(7) Uani 1 1 d . . . . .
C44 C 0.77925(12) 0.84216(13) 0.44103(13) 0.0646(7) Uani 1 1 d . . . . .
H44 H 0.7994 0.8178 0.4685 0.078 Uiso 1 1 calc R U . . .
C45 C 0.79620(13) 0.90222(13) 0.43303(13) 0.0642(7) Uani 1 1 d . . . . .
H45 H 0.8285 0.9171 0.4550 0.077 Uiso 1 1 calc R U . . .
C46 C 0.76727(13) 0.94077(13) 0.39382(13) 0.0666(8) Uani 1 1 d . . . . .
C47 C 0.71957(14) 0.91571(13) 0.36093(14) 0.0709(8) Uani 1 1 d . . . . .
H47 H 0.6987 0.9404 0.3342 0.085 Uiso 1 1 calc R U . . .
C48 C 0.70266(13) 0.85588(13) 0.36688(13) 0.0677(8) Uani 1 1 d . . . . .
H48 H 0.6716 0.8401 0.3437 0.081 Uiso 1 1 calc R U . . .
C49 C 0.84741(14) 1.03194(13) 0.40409(13) 0.0685(8) Uani 1 1 d . . . . .
C50 C 0.89572(15) 1.00035(15) 0.38646(15) 0.0790(9) Uani 1 1 d . . . . .
C51 C 0.95151(17) 1.01875(19) 0.40657(19) 0.0983(12) Uani 1 1 d . . . . .
H51 H 0.9831 0.9975 0.3944 0.118 Uiso 1 1 calc R U . . .
C52 C 0.96160(19) 1.0668(2) 0.4435(2) 0.1007(12) Uani 1 1 d . . . . .
C53 C 0.9139(2) 1.09869(17) 0.46001(17) 0.0947(12) Uani 1 1 d . . . . .
H53 H 0.9201 1.1313 0.4852 0.114 Uiso 1 1 calc R U . . .
C54 C 0.85780(15) 1.08406(14) 0.44063(14) 0.0740(9) Uani 1 1 d . . . . .
C55 C 0.81055(19) 1.12371(18) 0.4580(2) 0.1057(13) Uani 1 1 d . . . . .
H55A H 0.8262 1.1535 0.4851 0.159 Uiso 1 1 calc R U . . .
H55B H 0.7823 1.0991 0.4751 0.159 Uiso 1 1 calc R U . . .
H55C H 0.7925 1.1442 0.4249 0.159 Uiso 1 1 calc R U . . .
C56 C 1.0238(2) 1.0829(3) 0.4651(3) 0.152(2) Uani 1 1 d . . . . .
H56A H 1.0394 1.0514 0.4904 0.227 Uiso 1 1 calc R U . . .
H56B H 1.0242 1.1212 0.4852 0.227 Uiso 1 1 calc R U . . .
H56C H 1.0470 1.0864 0.4332 0.227 Uiso 1 1 calc R U . . .
C57 C 0.8892(2) 0.9489(2) 0.3434(2) 0.1106(14) Uani 1 1 d . . . . .
H57A H 0.9217 0.9490 0.3205 0.166 Uiso 1 1 calc R U . . .
H57B H 0.8541 0.9545 0.3192 0.166 Uiso 1 1 calc R U . . .
H57C H 0.8877 0.9105 0.3631 0.166 Uiso 1 1 calc R U . . .
C58 C 0.73447(14) 1.05367(13) 0.35959(13) 0.0684(8) Uani 1 1 d . . . . .
C59 C 0.68187(15) 1.06101(14) 0.38536(15) 0.0757(9) Uani 1 1 d . . . . .
C60 C 0.63785(16) 1.09673(16) 0.35898(17) 0.0843(10) Uani 1 1 d . . . . .
H60 H 0.6038 1.1009 0.3770 0.101 Uiso 1 1 calc R U . . .
C61 C 0.64184(17) 1.12592(16) 0.30828(17) 0.0862(10) Uani 1 1 d . . . . .
C62 C 0.69286(18) 1.11967(15) 0.28334(15) 0.0822(10) Uani 1 1 d . . . . .
H62 H 0.6965 1.1390 0.2485 0.099 Uiso 1 1 calc R U . . .
C63 C 0.73945(16) 1.08590(15) 0.30760(15) 0.0773(9) Uani 1 1 d . . . . .
C64 C 0.79489(19) 1.0826(2) 0.27922(17) 0.1043(13) Uani 1 1 d . . . . .
H64A H 0.7904 1.1039 0.2433 0.156 Uiso 1 1 calc R U . . .
H64B H 0.8044 1.0405 0.2727 0.156 Uiso 1 1 calc R U . . .
H64C H 0.8255 1.1013 0.3034 0.156 Uiso 1 1 calc R U . . .
C65 C 0.67207(19) 1.0312(2) 0.44116(18) 0.1022(12) Uani 1 1 d . . . . .
H65A H 0.6505 1.0584 0.4635 0.153 Uiso 1 1 calc R U . . .
H65B H 0.7088 1.0222 0.4616 0.153 Uiso 1 1 calc R U . . .
H65C H 0.6507 0.9939 0.4342 0.153 Uiso 1 1 calc R U . . .
C66 C 0.5919(2) 1.1642(2) 0.2816(2) 0.1162(14) Uani 1 1 d . . . . .
H66A H 0.5610 1.1377 0.2670 0.174 Uiso 1 1 calc R U . . .
H66B H 0.6049 1.1882 0.2508 0.174 Uiso 1 1 calc R U . . .
H66C H 0.5781 1.1909 0.3100 0.174 Uiso 1 1 calc R 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
B1 C19 1.551(4) . ?
B1 C1 1.576(5) . ?
B1 C10 1.579(4) . ?
B2 C58 1.561(5) . ?
B2 C49 1.571(5) . ?
B2 C46 1.590(4) . ?
N1 C25 1.387(4) . ?
N1 C28 1.406(3) . ?
N1 C22 1.416(3) . ?
N2 C26 1.376(4) . ?
N2 C36 1.402(3) . ?
N2 C43 1.431(3) . ?
C1 C2 1.386(5) . ?
C1 C6 1.416(4) . ?
C2 C3 1.387(5) . ?
C2 C8 1.507(6) . ?
C3 C4 1.401(6) . ?
C3 H3 0.9300 . ?
C4 C5 1.363(6) . ?
C4 C9 1.494(6) . ?
C5 C6 1.377(5) . ?
C5 H5 0.9300 . ?
C6 C7 1.500(5) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 C15 1.405(4) . ?
C10 C11 1.417(4) . ?
C11 C12 1.383(5) . ?
C11 C17 1.498(5) . ?
C12 C13 1.372(6) . ?
C12 H12 0.9300 . ?
C13 C14 1.373(6) . ?
C13 C18 1.520(6) . ?
C14 C15 1.389(5) . ?
C14 H14 0.9300 . ?
C15 C16 1.494(5) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 C24 1.391(4) . ?
C19 C20 1.396(4) . ?
C20 C21 1.383(4) . ?
C20 H20 0.9300 . ?
C21 C22 1.382(4) . ?
C21 H21 0.9300 . ?
C22 C23 1.380(4) . ?
C23 C24 1.380(4) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C25 C26 1.392(4) . ?
C25 C35 1.407(4) . ?
C26 C27 1.409(4) . ?
C27 C28 1.372(4) . ?
C27 H27 0.9300 . ?
C28 C29 1.472(4) . ?
C29 C30 1.371(4) . ?
C29 C34 1.381(5) . ?
C30 C31 1.390(5) . ?
C30 H30 0.9300 . ?
C31 C32 1.354(6) . ?
C31 H31 0.9300 . ?
C32 C33 1.372(6) . ?
C32 H32 0.9300 . ?
C33 C34 1.372(5) . ?
C33 H33 0.9300 . ?
C34 H34 0.9300 . ?
C35 C36 1.373(4) . ?
C35 H35 0.9300 . ?
C36 C37 1.473(4) . ?
C37 C38 1.380(5) . ?
C37 C42 1.390(5) . ?
C38 C39 1.364(6) . ?
C38 H38 0.9300 . ?
C39 C40 1.370(7) . ?
C39 H39 0.9300 . ?
C40 C41 1.375(6) . ?
C40 H40 0.9300 . ?
C41 C42 1.383(5) . ?
C41 H41 0.9300 . ?
C42 H42 0.9300 . ?
C43 C44 1.375(4) . ?
C43 C48 1.392(4) . ?
C44 C45 1.386(4) . ?
C44 H44 0.9300 . ?
C45 C46 1.378(4) . ?
C45 H45 0.9300 . ?
C46 C47 1.404(4) . ?
C47 C48 1.374(4) . ?
C47 H47 0.9300 . ?
C48 H48 0.9300 . ?
C49 C50 1.405(4) . ?
C49 C54 1.433(4) . ?
C50 C51 1.396(5) . ?
C50 C57 1.510(5) . ?
C51 C52 1.368(6) . ?
C51 H51 0.9300 . ?
C52 C53 1.387(6) . ?
C52 C56 1.527(6) . ?
C53 C54 1.377(5) . ?
C53 H53 0.9300 . ?
C54 C55 1.478(5) . ?
C55 H55A 0.9600 . ?
C55 H55B 0.9600 . ?
C55 H55C 0.9600 . ?
C56 H56A 0.9600 . ?
C56 H56B 0.9600 . ?
C56 H56C 0.9600 . ?
C57 H57A 0.9600 . ?
C57 H57B 0.9600 . ?
C57 H57C 0.9600 . ?
C58 C59 1.413(5) . ?
C58 C63 1.421(5) . ?
C59 C60 1.387(5) . ?
C59 C65 1.496(5) . ?
C60 C61 1.359(5) . ?
C60 H60 0.9300 . ?
C61 C62 1.368(5) . ?
C61 C66 1.518(6) . ?
C62 C63 1.388(5) . ?
C62 H62 0.9300 . ?
C63 C64 1.496(5) . ?
C64 H64A 0.9600 . ?
C64 H64B 0.9600 . ?
C64 H64C 0.9600 . ?
C65 H65A 0.9600 . ?
C65 H65B 0.9600 . ?
C65 H65C 0.9600 . ?
C66 H66A 0.9600 . ?
C66 H66B 0.9600 . ?
C66 H66C 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
C19 B1 C1 116.5(3) . . ?
C19 B1 C10 119.5(3) . . ?
C1 B1 C10 123.9(3) . . ?
C58 B2 C49 124.6(3) . . ?
C58 B2 C46 116.7(3) . . ?
C49 B2 C46 118.6(3) . . ?
C25 N1 C28 107.2(2) . . ?
C25 N1 C22 123.8(2) . . ?
C28 N1 C22 128.2(2) . . ?
C26 N2 C36 107.4(2) . . ?
C26 N2 C43 122.5(2) . . ?
C36 N2 C43 128.5(2) . . ?
C2 C1 C6 118.1(3) . . ?
C2 C1 B1 120.6(3) . . ?
C6 C1 B1 121.1(3) . . ?
C1 C2 C3 119.5(4) . . ?
C1 C2 C8 123.5(3) . . ?
C3 C2 C8 117.0(4) . . ?
C2 C3 C4 122.7(4) . . ?
C2 C3 H3 118.6 . . ?
C4 C3 H3 118.6 . . ?
C5 C4 C3 116.6(4) . . ?
C5 C4 C9 123.7(5) . . ?
C3 C4 C9 119.8(5) . . ?
C4 C5 C6 122.8(4) . . ?
C4 C5 H5 118.6 . . ?
C6 C5 H5 118.6 . . ?
C5 C6 C1 120.1(3) . . ?
C5 C6 C7 119.1(3) . . ?
C1 C6 C7 120.7(3) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C2 C8 H8A 109.5 . . ?
C2 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C2 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C4 C9 H9A 109.5 . . ?
C4 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C4 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C15 C10 C11 118.0(3) . . ?
C15 C10 B1 120.4(3) . . ?
C11 C10 B1 121.6(3) . . ?
C12 C11 C10 119.0(3) . . ?
C12 C11 C17 118.6(3) . . ?
C10 C11 C17 122.4(3) . . ?
C13 C12 C11 123.5(4) . . ?
C13 C12 H12 118.3 . . ?
C11 C12 H12 118.3 . . ?
C12 C13 C14 116.9(3) . . ?
C12 C13 C18 123.5(5) . . ?
C14 C13 C18 119.6(5) . . ?
C13 C14 C15 122.9(4) . . ?
C13 C14 H14 118.6 . . ?
C15 C14 H14 118.6 . . ?
C14 C15 C10 119.6(3) . . ?
C14 C15 C16 117.2(3) . . ?
C10 C15 C16 123.1(3) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C11 C17 H17A 109.5 . . ?
C11 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C11 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C13 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C13 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C24 C19 C20 115.8(3) . . ?
C24 C19 B1 123.4(3) . . ?
C20 C19 B1 120.6(3) . . ?
C21 C20 C19 122.6(3) . . ?
C21 C20 H20 118.7 . . ?
C19 C20 H20 118.7 . . ?
C22 C21 C20 119.6(3) . . ?
C22 C21 H21 120.2 . . ?
C20 C21 H21 120.2 . . ?
C23 C22 C21 119.4(3) . . ?
C23 C22 N1 120.3(3) . . ?
C21 C22 N1 120.2(2) . . ?
C24 C23 C22 120.0(3) . . ?
C24 C23 H23 120.0 . . ?
C22 C23 H23 120.0 . . ?
C23 C24 C19 122.5(3) . . ?
C23 C24 H24 118.7 . . ?
C19 C24 H24 118.7 . . ?
N1 C25 C26 108.1(2) . . ?
N1 C25 C35 143.0(3) . . ?
C26 C25 C35 108.7(3) . . ?
N2 C26 C25 107.9(2) . . ?
N2 C26 C27 143.5(3) . . ?
C25 C26 C27 108.4(3) . . ?
C28 C27 C26 106.9(2) . . ?
C28 C27 H27 126.6 . . ?
C26 C27 H27 126.6 . . ?
C27 C28 N1 109.4(2) . . ?
C27 C28 C29 127.5(2) . . ?
N1 C28 C29 122.6(2) . . ?
C30 C29 C34 117.8(3) . . ?
C30 C29 C28 122.5(3) . . ?
C34 C29 C28 119.6(3) . . ?
C29 C30 C31 121.3(3) . . ?
C29 C30 H30 119.4 . . ?
C31 C30 H30 119.4 . . ?
C32 C31 C30 119.3(4) . . ?
C32 C31 H31 120.4 . . ?
C30 C31 H31 120.4 . . ?
C31 C32 C33 120.9(4) . . ?
C31 C32 H32 119.6 . . ?
C33 C32 H32 119.6 . . ?
C34 C33 C32 119.1(4) . . ?
C34 C33 H33 120.4 . . ?
C32 C33 H33 120.4 . . ?
C33 C34 C29 121.6(4) . . ?
C33 C34 H34 119.2 . . ?
C29 C34 H34 119.2 . . ?
C36 C35 C25 106.3(2) . . ?
C36 C35 H35 126.8 . . ?
C25 C35 H35 126.8 . . ?
C35 C36 N2 109.5(2) . . ?
C35 C36 C37 126.3(2) . . ?
N2 C36 C37 123.9(2) . . ?
C38 C37 C42 118.5(3) . . ?
C38 C37 C36 118.1(3) . . ?
C42 C37 C36 123.4(3) . . ?
C39 C38 C37 120.1(4) . . ?
C39 C38 H38 120.0 . . ?
C37 C38 H38 120.0 . . ?
C38 C39 C40 122.0(4) . . ?
C38 C39 H39 119.0 . . ?
C40 C39 H39 119.0 . . ?
C39 C40 C41 118.6(4) . . ?
C39 C40 H40 120.7 . . ?
C41 C40 H40 120.7 . . ?
C40 C41 C42 120.2(4) . . ?
C40 C41 H41 119.9 . . ?
C42 C41 H41 119.9 . . ?
C41 C42 C37 120.5(3) . . ?
C41 C42 H42 119.8 . . ?
C37 C42 H42 119.8 . . ?
C44 C43 C48 119.9(2) . . ?
C44 C43 N2 119.6(2) . . ?
C48 C43 N2 120.4(2) . . ?
C43 C44 C45 119.3(3) . . ?
C43 C44 H44 120.3 . . ?
C45 C44 H44 120.3 . . ?
C46 C45 C44 122.8(3) . . ?
C46 C45 H45 118.6 . . ?
C44 C45 H45 118.6 . . ?
C45 C46 C47 116.4(3) . . ?
C45 C46 B2 124.1(3) . . ?
C47 C46 B2 119.5(3) . . ?
C48 C47 C46 122.1(3) . . ?
C48 C47 H47 118.9 . . ?
C46 C47 H47 118.9 . . ?
C47 C48 C43 119.4(3) . . ?
C47 C48 H48 120.3 . . ?
C43 C48 H48 120.3 . . ?
C50 C49 C54 117.9(3) . . ?
C50 C49 B2 121.6(3) . . ?
C54 C49 B2 120.4(3) . . ?
C51 C50 C49 119.7(3) . . ?
C51 C50 C57 118.5(3) . . ?
C49 C50 C57 121.7(3) . . ?
C52 C51 C50 122.6(4) . . ?
C52 C51 H51 118.7 . . ?
C50 C51 H51 118.7 . . ?
C51 C52 C53 117.7(4) . . ?
C51 C52 C56 119.5(5) . . ?
C53 C52 C56 122.8(4) . . ?
C54 C53 C52 122.8(3) . . ?
C54 C53 H53 118.6 . . ?
C52 C53 H53 118.6 . . ?
C53 C54 C49 119.2(3) . . ?
C53 C54 C55 118.2(3) . . ?
C49 C54 C55 122.6(3) . . ?
C54 C55 H55A 109.5 . . ?
C54 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C54 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C52 C56 H56A 109.5 . . ?
C52 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C52 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C50 C57 H57A 109.5 . . ?
C50 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C50 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C59 C58 C63 116.5(3) . . ?
C59 C58 B2 121.9(3) . . ?
C63 C58 B2 121.5(3) . . ?
C60 C59 C58 120.0(3) . . ?
C60 C59 C65 118.4(3) . . ?
C58 C59 C65 121.6(3) . . ?
C61 C60 C59 123.6(4) . . ?
C61 C60 H60 118.2 . . ?
C59 C60 H60 118.2 . . ?
C60 C61 C62 116.9(3) . . ?
C60 C61 C66 120.9(4) . . ?
C62 C61 C66 122.2(4) . . ?
C61 C62 C63 123.1(3) . . ?
C61 C62 H62 118.4 . . ?
C63 C62 H62 118.4 . . ?
C62 C63 C58 119.9(3) . . ?
C62 C63 C64 120.6(3) . . ?
C58 C63 C64 119.5(3) . . ?
C63 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C63 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C59 C65 H65A 109.5 . . ?
C59 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C59 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C61 C66 H66A 109.5 . . ?
C61 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C61 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 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
C19 B1 C1 C2 60.3(4) . . . . ?
C10 B1 C1 C2 -116.9(4) . . . . ?
C19 B1 C1 C6 -114.4(3) . . . . ?
C10 B1 C1 C6 68.3(4) . . . . ?
C6 C1 C2 C3 -3.5(5) . . . . ?
B1 C1 C2 C3 -178.4(3) . . . . ?
C6 C1 C2 C8 178.0(4) . . . . ?
B1 C1 C2 C8 3.1(6) . . . . ?
C1 C2 C3 C4 4.0(7) . . . . ?
C8 C2 C3 C4 -177.4(5) . . . . ?
C2 C3 C4 C5 -2.5(7) . . . . ?
C2 C3 C4 C9 176.7(5) . . . . ?
C3 C4 C5 C6 0.6(6) . . . . ?
C9 C4 C5 C6 -178.6(4) . . . . ?
C4 C5 C6 C1 -0.3(5) . . . . ?
C4 C5 C6 C7 177.1(4) . . . . ?
C2 C1 C6 C5 1.7(5) . . . . ?
B1 C1 C6 C5 176.6(3) . . . . ?
C2 C1 C6 C7 -175.6(3) . . . . ?
B1 C1 C6 C7 -0.7(4) . . . . ?
C19 B1 C10 C15 51.9(4) . . . . ?
C1 B1 C10 C15 -130.9(3) . . . . ?
C19 B1 C10 C11 -125.4(3) . . . . ?
C1 B1 C10 C11 51.8(4) . . . . ?
C15 C10 C11 C12 -4.6(4) . . . . ?
B1 C10 C11 C12 172.7(3) . . . . ?
C15 C10 C11 C17 176.6(3) . . . . ?
B1 C10 C11 C17 -6.1(5) . . . . ?
C10 C11 C12 C13 2.9(5) . . . . ?
C17 C11 C12 C13 -178.2(4) . . . . ?
C11 C12 C13 C14 0.9(6) . . . . ?
C11 C12 C13 C18 -177.6(4) . . . . ?
C12 C13 C14 C15 -3.0(6) . . . . ?
C18 C13 C14 C15 175.5(5) . . . . ?
C13 C14 C15 C10 1.3(6) . . . . ?
C13 C14 C15 C16 178.7(4) . . . . ?
C11 C10 C15 C14 2.6(5) . . . . ?
B1 C10 C15 C14 -174.8(3) . . . . ?
C11 C10 C15 C16 -174.7(3) . . . . ?
B1 C10 C15 C16 7.9(5) . . . . ?
C1 B1 C19 C24 -153.8(3) . . . . ?
C10 B1 C19 C24 23.6(4) . . . . ?
C1 B1 C19 C20 21.8(4) . . . . ?
C10 B1 C19 C20 -160.8(3) . . . . ?
C24 C19 C20 C21 0.3(5) . . . . ?
B1 C19 C20 C21 -175.6(3) . . . . ?
C19 C20 C21 C22 3.0(5) . . . . ?
C20 C21 C22 C23 -4.4(5) . . . . ?
C20 C21 C22 N1 178.0(3) . . . . ?
C25 N1 C22 C23 -46.0(4) . . . . ?
C28 N1 C22 C23 145.5(3) . . . . ?
C25 N1 C22 C21 131.6(3) . . . . ?
C28 N1 C22 C21 -36.8(4) . . . . ?
C21 C22 C23 C24 2.5(5) . . . . ?
N1 C22 C23 C24 -179.8(3) . . . . ?
C22 C23 C24 C19 0.9(5) . . . . ?
C20 C19 C24 C23 -2.2(5) . . . . ?
B1 C19 C24 C23 173.5(3) . . . . ?
C28 N1 C25 C26 -0.3(3) . . . . ?
C22 N1 C25 C26 -170.8(3) . . . . ?
C28 N1 C25 C35 173.7(4) . . . . ?
C22 N1 C25 C35 3.1(6) . . . . ?
C36 N2 C26 C25 -0.7(3) . . . . ?
C43 N2 C26 C25 -167.5(3) . . . . ?
C36 N2 C26 C27 174.3(4) . . . . ?
C43 N2 C26 C27 7.5(6) . . . . ?
N1 C25 C26 N2 177.4(2) . . . . ?
C35 C25 C26 N2 1.2(3) . . . . ?
N1 C25 C26 C27 0.5(3) . . . . ?
C35 C25 C26 C27 -175.7(2) . . . . ?
N2 C26 C27 C28 -175.5(4) . . . . ?
C25 C26 C27 C28 -0.5(3) . . . . ?
C26 C27 C28 N1 0.4(3) . . . . ?
C26 C27 C28 C29 -171.4(3) . . . . ?
C25 N1 C28 C27 -0.1(3) . . . . ?
C22 N1 C28 C27 169.9(3) . . . . ?
C25 N1 C28 C29 172.1(3) . . . . ?
C22 N1 C28 C29 -17.9(4) . . . . ?
C27 C28 C29 C30 134.0(3) . . . . ?
N1 C28 C29 C30 -36.8(4) . . . . ?
C27 C28 C29 C34 -41.9(5) . . . . ?
N1 C28 C29 C34 147.4(3) . . . . ?
C34 C29 C30 C31 -0.7(5) . . . . ?
C28 C29 C30 C31 -176.7(3) . . . . ?
C29 C30 C31 C32 2.4(6) . . . . ?
C30 C31 C32 C33 -2.6(7) . . . . ?
C31 C32 C33 C34 1.1(8) . . . . ?
C32 C33 C34 C29 0.6(7) . . . . ?
C30 C29 C34 C33 -0.7(6) . . . . ?
C28 C29 C34 C33 175.3(4) . . . . ?
N1 C25 C35 C36 -175.1(4) . . . . ?
C26 C25 C35 C36 -1.2(4) . . . . ?
C25 C35 C36 N2 0.8(4) . . . . ?
C25 C35 C36 C37 -174.0(3) . . . . ?
C26 N2 C36 C35 0.0(3) . . . . ?
C43 N2 C36 C35 165.7(3) . . . . ?
C26 N2 C36 C37 174.9(3) . . . . ?
C43 N2 C36 C37 -19.4(5) . . . . ?
C35 C36 C37 C38 -33.9(5) . . . . ?
N2 C36 C37 C38 152.0(4) . . . . ?
C35 C36 C37 C42 144.0(4) . . . . ?
N2 C36 C37 C42 -30.0(5) . . . . ?
C42 C37 C38 C39 -0.4(7) . . . . ?
C36 C37 C38 C39 177.7(5) . . . . ?
C37 C38 C39 C40 0.4(10) . . . . ?
C38 C39 C40 C41 1.2(11) . . . . ?
C39 C40 C41 C42 -2.8(9) . . . . ?
C40 C41 C42 C37 2.8(7) . . . . ?
C38 C37 C42 C41 -1.2(6) . . . . ?
C36 C37 C42 C41 -179.2(3) . . . . ?
C26 N2 C43 C44 -52.9(4) . . . . ?
C36 N2 C43 C44 143.2(3) . . . . ?
C26 N2 C43 C48 124.8(3) . . . . ?
C36 N2 C43 C48 -39.0(4) . . . . ?
C48 C43 C44 C45 0.2(5) . . . . ?
N2 C43 C44 C45 178.0(3) . . . . ?
C43 C44 C45 C46 1.4(5) . . . . ?
C44 C45 C46 C47 -1.2(5) . . . . ?
C44 C45 C46 B2 177.1(3) . . . . ?
C58 B2 C46 C45 -155.6(3) . . . . ?
C49 B2 C46 C45 24.0(4) . . . . ?
C58 B2 C46 C47 22.6(4) . . . . ?
C49 B2 C46 C47 -157.8(3) . . . . ?
C45 C46 C47 C48 -0.6(5) . . . . ?
B2 C46 C47 C48 -178.9(3) . . . . ?
C46 C47 C48 C43 2.0(5) . . . . ?
C44 C43 C48 C47 -1.8(5) . . . . ?
N2 C43 C48 C47 -179.6(3) . . . . ?
C58 B2 C49 C50 -130.6(3) . . . . ?
C46 B2 C49 C50 49.9(4) . . . . ?
C58 B2 C49 C54 50.4(4) . . . . ?
C46 B2 C49 C54 -129.1(3) . . . . ?
C54 C49 C50 C51 2.6(5) . . . . ?
B2 C49 C50 C51 -176.4(3) . . . . ?
C54 C49 C50 C57 -173.8(3) . . . . ?
B2 C49 C50 C57 7.2(5) . . . . ?
C49 C50 C51 C52 0.3(6) . . . . ?
C57 C50 C51 C52 176.9(4) . . . . ?
C50 C51 C52 C53 -1.5(6) . . . . ?
C50 C51 C52 C56 178.1(4) . . . . ?
C51 C52 C53 C54 -0.3(6) . . . . ?
C56 C52 C53 C54 -179.9(4) . . . . ?
C52 C53 C54 C49 3.2(6) . . . . ?
C52 C53 C54 C55 -176.0(4) . . . . ?
C50 C49 C54 C53 -4.3(5) . . . . ?
B2 C49 C54 C53 174.7(3) . . . . ?
C50 C49 C54 C55 174.9(3) . . . . ?
B2 C49 C54 C55 -6.1(5) . . . . ?
C49 B2 C58 C59 -121.9(3) . . . . ?
C46 B2 C58 C59 57.6(4) . . . . ?
C49 B2 C58 C63 60.3(4) . . . . ?
C46 B2 C58 C63 -120.2(3) . . . . ?
C63 C58 C59 C60 1.9(4) . . . . ?
B2 C58 C59 C60 -176.1(3) . . . . ?
C63 C58 C59 C65 -177.9(3) . . . . ?
B2 C58 C59 C65 4.2(5) . . . . ?
C58 C59 C60 C61 0.3(5) . . . . ?
C65 C59 C60 C61 -179.9(4) . . . . ?
C59 C60 C61 C62 -1.0(5) . . . . ?
C59 C60 C61 C66 179.8(4) . . . . ?
C60 C61 C62 C63 -0.5(5) . . . . ?
C66 C61 C62 C63 178.7(3) . . . . ?
C61 C62 C63 C58 2.7(5) . . . . ?
C61 C62 C63 C64 -177.8(4) . . . . ?
C59 C58 C63 C62 -3.3(4) . . . . ?
B2 C58 C63 C62 174.6(3) . . . . ?
C59 C58 C63 C64 177.3(3) . . . . ?
B2 C58 C63 C64 -4.8(5) . . . . ?

_refine_diff_density_max         0.249
_refine_diff_density_min         -0.212
_refine_diff_density_rms         0.055


# 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 0.079 0.250 133 23 ' '
2 0.000 -0.079 0.750 133 23 ' '
3 0.500 -0.067 0.250 253 22 ' '
4 0.500 0.066 0.750 253 22 ' '
5 0.000 0.228 0.750 33 4 ' '
6 0.500 0.272 0.250 33 4 ' '
7 0.000 0.433 0.250 253 22 ' '
8 0.500 0.421 0.750 133 23 ' '
9 0.000 0.566 0.750 253 22 ' '
10 0.500 0.579 0.250 133 23 ' '
11 0.500 0.728 0.750 33 4 ' '
12 0.000 0.772 0.250 33 4 ' '
_platon_squeeze_details          
;
;
