# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_mo_190618_wsn_zkm2_0m_sq
_database_code_depnum_ccdc_archive 'CCDC 2069496'
loop_
_audit_author_name
_audit_author_address
Zhang
;Beijing Institute of Technology
China
;
_audit_update_record             
;
2021-03-11 deposited with the CCDC.	2021-08-31 downloaded from the CCDC.
;
_audit_creation_date             2020-12-20
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C58 H52 B N'
_chemical_formula_sum            'C58 H52 B N'
_chemical_formula_weight         773.81
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.6873(6)
_cell_length_b                   13.6233(7)
_cell_length_c                   17.5745(10)
_cell_angle_alpha                74.330(2)
_cell_angle_beta                 74.445(2)
_cell_angle_gamma                67.948(2)
_cell_volume                     2453.1(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6631
_cell_measurement_temperature    180.0
_cell_measurement_theta_max      25.22
_cell_measurement_theta_min      2.23
_shelx_estimated_absorpt_T_max   0.987
_shelx_estimated_absorpt_T_min   0.976
_exptl_absorpt_coefficient_mu    0.059
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6543
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1088 before and 0.0495 after correction.
The Ratio of minimum to maximum transmission is 0.8777.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.048
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             824
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.22
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0456
_diffrn_reflns_av_unetI/netI     0.0537
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            27498
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.450
_diffrn_ambient_temperature      180.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5711
_reflns_number_total             8569
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.218
_refine_diff_density_min         -0.264
_refine_diff_density_rms         0.040
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     547
_refine_ls_number_reflns         8569
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0857
_refine_ls_R_factor_gt           0.0515
_refine_ls_restrained_S_all      1.031
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0690P)²+0.5075P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1251
_refine_ls_wR_factor_ref         0.1441
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C53(H53a,H53b), C54(H54a,H54b)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C6(H6), C7(H7), C10(H10), C12(H12), C13(H13),
 C15(H15), C18(H18), C19(H19), C24(H24), C27(H27), C28(H28), C29(H29), C31(H31),
  C32(H32), C33(H33), C34(H34), C35(H35), C36(H36), C39(H39), C41(H41),
 C48(H48), C50(H50), C51(H51), C56(H56), C57(H57), C58(H58), C59(H59)
2.c Idealised Me refined as rotating group:
 C26(H26a,H26b,H26c), C43(H43a,H43b,H43c), C44(H44a,H44b,H44c), C45(H45a,H45b,
 H45c), C47(H47a,H47b,H47c), C49(H49a,H49b,H49c)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.92326(15) 0.70763(14) 0.79640(10) 0.0443(4) Uani 1 1 d . . . . .
C1 C 1.0103(3) 0.6630(3) 1.02178(18) 0.0886(10) Uani 1 1 d . . . . .
H1 H 1.029777 0.653646 1.072942 0.106 Uiso 1 1 calc R . . . .
C2 C 1.0936(3) 0.6835(2) 0.95276(18) 0.0774(8) Uani 1 1 d . . . . .
H2 H 1.171394 0.687788 0.956013 0.093 Uiso 1 1 calc R . . . .
C3 C 1.0643(2) 0.6979(2) 0.87891(15) 0.0578(6) Uani 1 1 d . . . . .
H3 H 1.122156 0.712016 0.831277 0.069 Uiso 1 1 calc R . . . .
C4 C 0.95188(19) 0.69193(17) 0.87337(12) 0.0439(5) Uani 1 1 d . . . . .
C5 C 0.80291(17) 0.77657(15) 0.78093(12) 0.0359(5) Uani 1 1 d . . . . .
C6 C 0.73796(18) 0.74859(15) 0.73946(12) 0.0357(5) Uani 1 1 d . . . . .
H6 H 0.775248 0.683022 0.719697 0.043 Uiso 1 1 calc R . . . .
C7 C 0.61937(17) 0.81523(15) 0.72657(11) 0.0343(5) Uani 1 1 d . . . . .
H7 H 0.575784 0.794117 0.698684 0.041 Uiso 1 1 calc R . . . .
C8 C 0.56226(17) 0.91290(15) 0.75366(11) 0.0322(4) Uani 1 1 d . . . . .
C9 C 0.43573(17) 0.98283(15) 0.73800(11) 0.0336(5) Uani 1 1 d . . . . .
C10 C 0.34118(17) 0.93986(16) 0.74847(11) 0.0344(5) Uani 1 1 d . . . . .
H10 H 0.357842 0.864646 0.768189 0.041 Uiso 1 1 calc R . . . .
C11 C 0.22241(17) 1.00269(16) 0.73119(12) 0.0351(5) Uani 1 1 d . . . . .
C12 C 0.12611(18) 0.95199(16) 0.74261(12) 0.0386(5) Uani 1 1 d . . . . .
H12 H 0.099443 0.917301 0.795505 0.046 Uiso 1 1 calc R . . . .
C13 C 0.07381(17) 0.95118(15) 0.68446(12) 0.0353(5) Uani 1 1 d . . . . .
H13 H 0.006067 0.923103 0.700161 0.042 Uiso 1 1 calc R . . . .
C14 C 0.11168(16) 0.99023(14) 0.59703(11) 0.0291(4) Uani 1 1 d . . . . .
C15 C 0.15357(16) 0.91163(15) 0.54987(11) 0.0305(4) Uani 1 1 d . . . . .
H15 H 0.149544 0.841642 0.575182 0.037 Uiso 1 1 calc R . . . .
C16 C 0.20090(16) 0.93014(14) 0.46782(11) 0.0298(4) Uani 1 1 d . . . . .
C17 C 0.24843(16) 0.84290(14) 0.42084(11) 0.0297(4) Uani 1 1 d . . . . .
C18 C 0.23595(17) 0.86405(15) 0.34082(11) 0.0329(5) Uani 1 1 d . . . . .
H18 H 0.196250 0.935861 0.315740 0.040 Uiso 1 1 calc R . . . .
C19 C 0.28044(17) 0.78216(15) 0.29740(11) 0.0330(4) Uani 1 1 d . . . . .
H19 H 0.271616 0.799466 0.242714 0.040 Uiso 1 1 calc R . . . .
C20 C 0.33795(17) 0.67478(14) 0.33120(11) 0.0314(4) Uani 1 1 d . . . . .
C22 C 0.41365(17) 0.61073(15) 0.18759(11) 0.0338(5) Uani 1 1 d . . . . .
C23 C 0.49987(19) 0.66624(16) 0.14544(12) 0.0407(5) Uani 1 1 d . . . . .
C24 C 0.5222(2) 0.69041(18) 0.06172(13) 0.0498(6) Uani 1 1 d . . . . .
H24 H 0.580287 0.727721 0.034479 0.060 Uiso 1 1 calc R . . . .
C25 C 0.4631(2) 0.66227(17) 0.01692(13) 0.0492(6) Uani 1 1 d . . . . .
C26 C 0.4858(3) 0.6920(2) -0.07391(14) 0.0729(8) Uani 1 1 d . . . . .
H26A H 0.478162 0.636394 -0.095963 0.109 Uiso 1 1 calc GR . . . .
H26B H 0.570389 0.697366 -0.093981 0.109 Uiso 1 1 calc GR . . . .
H26C H 0.423524 0.761571 -0.090639 0.109 Uiso 1 1 calc GR . . . .
C27 C 1.1542(2) 0.4962(2) 0.64047(17) 0.0615(7) Uani 1 1 d . . . . .
H27 H 1.205664 0.448074 0.605060 0.074 Uiso 1 1 calc R . . . .
C28 C 1.1006(2) 0.6043(2) 0.61043(15) 0.0523(6) Uani 1 1 d . . . . .
H28 H 1.115895 0.630823 0.554123 0.063 Uiso 1 1 calc R . . . .
C29 C 1.02497(19) 0.67381(17) 0.66172(13) 0.0419(5) Uani 1 1 d . . . . .
H29 H 0.988274 0.748104 0.640616 0.050 Uiso 1 1 calc R . . . .
C30 C 1.00211(17) 0.63587(16) 0.74408(12) 0.0369(5) Uani 1 1 d . . . . .
C31 C 1.0572(2) 0.52744(17) 0.77354(14) 0.0492(6) Uani 1 1 d . . . . .
H31 H 1.042819 0.500367 0.829805 0.059 Uiso 1 1 calc R . . . .
C32 C 1.1325(2) 0.45888(19) 0.72196(18) 0.0612(7) Uani 1 1 d . . . . .
H32 H 1.170047 0.384670 0.742898 0.073 Uiso 1 1 calc R . . . .
C33 C 0.8985(3) 0.6562(3) 1.01627(16) 0.0930(11) Uani 1 1 d . . . . .
H33 H 0.840990 0.641151 1.063875 0.112 Uiso 1 1 calc R . . . .
C34 C 0.8694(2) 0.6709(2) 0.94244(15) 0.0713(8) Uani 1 1 d . . . . .
H34 H 0.791617 0.666498 0.939227 0.086 Uiso 1 1 calc R . . . .
C35 C 0.30843(18) 0.73635(15) 0.45516(12) 0.0355(5) Uani 1 1 d . . . . .
H35 H 0.320796 0.719704 0.509061 0.043 Uiso 1 1 calc R . . . .
C36 C 0.34997(18) 0.65492(15) 0.41154(12) 0.0363(5) Uani 1 1 d . . . . .
H36 H 0.388050 0.582911 0.436995 0.044 Uiso 1 1 calc R . . . .
C37 C 0.40585(17) 0.46314(14) 0.33183(11) 0.0310(4) Uani 1 1 d . . . . .
C38 C 0.30871(18) 0.43306(15) 0.38957(12) 0.0340(5) Uani 1 1 d . . . . .
C39 C 0.33378(19) 0.33050(15) 0.43697(12) 0.0379(5) Uani 1 1 d . . . . .
H39 H 0.267097 0.312260 0.475738 0.046 Uiso 1 1 calc R . . . .
C40 C 0.4523(2) 0.25373(16) 0.42987(12) 0.0408(5) Uani 1 1 d . . . . .
C41 C 0.54729(19) 0.28315(16) 0.37276(12) 0.0391(5) Uani 1 1 d . . . . .
H41 H 0.629531 0.232045 0.366829 0.047 Uiso 1 1 calc R . . . .
C42 C 0.52657(17) 0.38456(15) 0.32391(12) 0.0349(5) Uani 1 1 d . . . . .
C43 C 0.6376(2) 0.40794(19) 0.26426(15) 0.0555(6) Uani 1 1 d . . . . .
H43A H 0.712724 0.344051 0.268759 0.083 Uiso 1 1 calc GR . . . .
H43B H 0.651610 0.468636 0.275740 0.083 Uiso 1 1 calc GR . . . .
H43C H 0.620568 0.426277 0.209607 0.083 Uiso 1 1 calc GR . . . .
C44 C 0.4773(2) 0.14149(18) 0.47975(16) 0.0610(7) Uani 1 1 d . . . . .
H44A H 0.398192 0.133192 0.512822 0.091 Uiso 1 1 calc GR . . . .
H44B H 0.535870 0.129597 0.514701 0.091 Uiso 1 1 calc GR . . . .
H44C H 0.514123 0.088657 0.444169 0.091 Uiso 1 1 calc GR . . . .
C45 C 0.17409(18) 0.50746(17) 0.39931(13) 0.0453(5) Uani 1 1 d . . . . .
H45A H 0.171707 0.581363 0.373308 0.068 Uiso 1 1 calc GR . . . .
H45B H 0.137806 0.504982 0.456676 0.068 Uiso 1 1 calc GR . . . .
H45C H 0.125453 0.484295 0.374266 0.068 Uiso 1 1 calc GR . . . .
C46 C 0.35253(19) 0.58287(15) 0.14164(12) 0.0384(5) Uani 1 1 d . . . . .
C47 C 0.2543(2) 0.5295(2) 0.18190(14) 0.0567(6) Uani 1 1 d . . . . .
H47A H 0.231978 0.505679 0.141636 0.085 Uiso 1 1 calc GR . . . .
H47B H 0.179414 0.580968 0.207611 0.085 Uiso 1 1 calc GR . . . .
H47C H 0.287506 0.467004 0.222681 0.085 Uiso 1 1 calc GR . . . .
C48 C 0.3791(2) 0.60859(17) 0.05813(13) 0.0488(6) Uani 1 1 d . . . . .
H48 H 0.337540 0.588304 0.028283 0.059 Uiso 1 1 calc R . . . .
C49 C 0.5727(2) 0.6987(2) 0.18796(15) 0.0612(7) Uani 1 1 d . . . . .
H49A H 0.662436 0.658548 0.174669 0.092 Uiso 1 1 calc GR . . . .
H49B H 0.543611 0.682484 0.246220 0.092 Uiso 1 1 calc GR . . . .
H49C H 0.559369 0.776247 0.170572 0.092 Uiso 1 1 calc GR . . . .
C50 C 0.20386(17) 1.03375(15) 0.43194(12) 0.0336(5) Uani 1 1 d . . . . .
H50 H 0.235621 1.050054 0.375983 0.040 Uiso 1 1 calc R . . . .
C51 C 0.16071(17) 1.11264(15) 0.47761(12) 0.0341(5) Uani 1 1 d . . . . .
H51 H 0.164113 1.182621 0.451649 0.041 Uiso 1 1 calc R . . . .
C52 C 0.11232(16) 1.09543(14) 0.55982(12) 0.0317(4) Uani 1 1 d . . . . .
C53 C 0.05629(18) 1.19416(15) 0.59881(12) 0.0353(5) Uani 1 1 d . . . . .
H53A H -0.034349 1.223953 0.596467 0.042 Uiso 1 1 calc R . . . .
H53B H 0.094727 1.248802 0.564800 0.042 Uiso 1 1 calc R . . . .
C54 C 0.06792(18) 1.18349(16) 0.68562(13) 0.0417(5) Uani 1 1 d . . . . .
H54A H 0.048909 1.256284 0.696255 0.050 Uiso 1 1 calc R . . . .
H54B H 0.004505 1.152356 0.722579 0.050 Uiso 1 1 calc R . . . .
C55 C 0.19606(18) 1.11402(16) 0.70359(12) 0.0369(5) Uani 1 1 d . . . . .
C56 C 0.29086(19) 1.15744(16) 0.69369(13) 0.0436(5) Uani 1 1 d . . . . .
H56 H 0.274128 1.232864 0.675170 0.052 Uiso 1 1 calc R . . . .
C57 C 0.40819(19) 1.09399(15) 0.71004(13) 0.0397(5) Uani 1 1 d . . . . .
H57 H 0.470981 1.126045 0.702247 0.048 Uiso 1 1 calc R . . . .
C58 C 0.62895(18) 0.94060(16) 0.79436(12) 0.0377(5) Uani 1 1 d . . . . .
H58 H 0.592471 1.006897 0.813121 0.045 Uiso 1 1 calc R . . . .
C59 C 0.74734(18) 0.87395(16) 0.80825(12) 0.0394(5) Uani 1 1 d . . . . .
H59 H 0.790823 0.894649 0.836489 0.047 Uiso 1 1 calc R . . . .
B1 B 0.38546(19) 0.58200(18) 0.28264(14) 0.0332(5) 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
N1 C4 1.421(3) . ?
N1 C5 1.418(2) . ?
N1 C30 1.416(3) . ?
C1 H1 0.9500 . ?
C1 C2 1.373(4) . ?
C1 C33 1.375(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.375(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.376(3) . ?
C4 C34 1.370(3) . ?
C5 C6 1.384(3) . ?
C5 C59 1.394(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.382(3) . ?
C7 H7 0.9500 . ?
C7 C8 1.395(3) . ?
C8 C9 1.480(3) . ?
C8 C58 1.388(3) . ?
C9 C10 1.384(3) . ?
C9 C57 1.398(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.395(3) . ?
C11 C12 1.474(3) . ?
C11 C55 1.401(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.328(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.487(3) . ?
C14 C15 1.393(3) . ?
C14 C52 1.407(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.389(3) . ?
C16 C17 1.480(2) . ?
C16 C50 1.391(2) . ?
C17 C18 1.393(3) . ?
C17 C35 1.397(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.382(3) . ?
C19 H19 0.9500 . ?
C19 C20 1.397(3) . ?
C20 C36 1.399(3) . ?
C20 B1 1.561(3) . ?
C22 C23 1.416(3) . ?
C22 C46 1.409(3) . ?
C22 B1 1.581(3) . ?
C23 C24 1.392(3) . ?
C23 C49 1.511(3) . ?
C24 H24 0.9500 . ?
C24 C25 1.377(3) . ?
C25 C26 1.512(3) . ?
C25 C48 1.377(3) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27 0.9500 . ?
C27 C28 1.380(3) . ?
C27 C32 1.372(3) . ?
C28 H28 0.9500 . ?
C28 C29 1.377(3) . ?
C29 H29 0.9500 . ?
C29 C30 1.388(3) . ?
C30 C31 1.384(3) . ?
C31 H31 0.9500 . ?
C31 C32 1.371(3) . ?
C32 H32 0.9500 . ?
C33 H33 0.9500 . ?
C33 C34 1.373(4) . ?
C34 H34 0.9500 . ?
C35 H35 0.9500 . ?
C35 C36 1.382(3) . ?
C36 H36 0.9500 . ?
C37 C38 1.412(3) . ?
C37 C42 1.413(3) . ?
C37 B1 1.578(3) . ?
C38 C39 1.388(3) . ?
C38 C45 1.511(3) . ?
C39 H39 0.9500 . ?
C39 C40 1.385(3) . ?
C40 C41 1.385(3) . ?
C40 C44 1.507(3) . ?
C41 H41 0.9500 . ?
C41 C42 1.387(3) . ?
C42 C43 1.512(3) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 C47 1.504(3) . ?
C46 C48 1.390(3) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48 0.9500 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50 0.9500 . ?
C50 C51 1.377(3) . ?
C51 H51 0.9500 . ?
C51 C52 1.393(3) . ?
C52 C53 1.518(3) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C53 C54 1.531(3) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C54 C55 1.505(3) . ?
C55 C56 1.393(3) . ?
C56 H56 0.9500 . ?
C56 C57 1.377(3) . ?
C57 H57 0.9500 . ?
C58 H58 0.9500 . ?
C58 C59 1.384(3) . ?
C59 H59 0.9500 . ?

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
C5 N1 C4 119.23(16) . . ?
C30 N1 C4 119.00(16) . . ?
C30 N1 C5 120.04(17) . . ?
C2 C1 H1 120.3 . . ?
C2 C1 C33 119.5(3) . . ?
C33 C1 H1 120.3 . . ?
C1 C2 H2 120.0 . . ?
C1 C2 C3 119.9(3) . . ?
C3 C2 H2 120.0 . . ?
C2 C3 H3 119.7 . . ?
C2 C3 C4 120.6(2) . . ?
C4 C3 H3 119.7 . . ?
C3 C4 N1 119.65(19) . . ?
C34 C4 N1 121.1(2) . . ?
C34 C4 C3 119.2(2) . . ?
C6 C5 N1 121.14(18) . . ?
C6 C5 C59 118.79(17) . . ?
C59 C5 N1 120.07(18) . . ?
C5 C6 H6 119.7 . . ?
C7 C6 C5 120.55(18) . . ?
C7 C6 H6 119.7 . . ?
C6 C7 H7 119.3 . . ?
C6 C7 C8 121.39(18) . . ?
C8 C7 H7 119.3 . . ?
C7 C8 C9 119.93(17) . . ?
C58 C8 C7 117.50(17) . . ?
C58 C8 C9 122.57(17) . . ?
C10 C9 C8 121.01(17) . . ?
C10 C9 C57 117.58(18) . . ?
C57 C9 C8 121.39(17) . . ?
C9 C10 H10 118.7 . . ?
C9 C10 C11 122.56(18) . . ?
C11 C10 H10 118.7 . . ?
C10 C11 C12 120.02(17) . . ?
C10 C11 C55 119.18(18) . . ?
C55 C11 C12 120.79(17) . . ?
C11 C12 H12 117.6 . . ?
C13 C12 C11 124.87(19) . . ?
C13 C12 H12 117.6 . . ?
C12 C13 H13 117.0 . . ?
C12 C13 C14 125.91(18) . . ?
C14 C13 H13 117.0 . . ?
C15 C14 C13 114.70(16) . . ?
C15 C14 C52 118.90(17) . . ?
C52 C14 C13 126.37(17) . . ?
C14 C15 H15 118.2 . . ?
C16 C15 C14 123.50(17) . . ?
C16 C15 H15 118.2 . . ?
C15 C16 C17 121.47(16) . . ?
C15 C16 C50 117.12(17) . . ?
C50 C16 C17 121.40(17) . . ?
C18 C17 C16 121.34(16) . . ?
C18 C17 C35 117.63(17) . . ?
C35 C17 C16 121.02(17) . . ?
C17 C18 H18 119.5 . . ?
C19 C18 C17 120.99(17) . . ?
C19 C18 H18 119.5 . . ?
C18 C19 H19 118.9 . . ?
C18 C19 C20 122.22(18) . . ?
C20 C19 H19 118.9 . . ?
C19 C20 C36 116.07(17) . . ?
C19 C20 B1 122.16(17) . . ?
C36 C20 B1 121.76(17) . . ?
C23 C22 B1 121.52(17) . . ?
C46 C22 C23 117.47(18) . . ?
C46 C22 B1 121.01(17) . . ?
C22 C23 C49 122.37(19) . . ?
C24 C23 C22 120.0(2) . . ?
C24 C23 C49 117.66(19) . . ?
C23 C24 H24 118.8 . . ?
C25 C24 C23 122.5(2) . . ?
C25 C24 H24 118.8 . . ?
C24 C25 C26 121.7(2) . . ?
C48 C25 C24 117.4(2) . . ?
C48 C25 C26 120.9(2) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28 C27 H27 120.3 . . ?
C32 C27 H27 120.3 . . ?
C32 C27 C28 119.4(2) . . ?
C27 C28 H28 119.9 . . ?
C29 C28 C27 120.3(2) . . ?
C29 C28 H28 119.9 . . ?
C28 C29 H29 119.8 . . ?
C28 C29 C30 120.3(2) . . ?
C30 C29 H29 119.8 . . ?
C29 C30 N1 120.01(18) . . ?
C31 C30 N1 121.13(19) . . ?
C31 C30 C29 118.9(2) . . ?
C30 C31 H31 119.8 . . ?
C32 C31 C30 120.4(2) . . ?
C32 C31 H31 119.8 . . ?
C27 C32 H32 119.6 . . ?
C31 C32 C27 120.8(2) . . ?
C31 C32 H32 119.6 . . ?
C1 C33 H33 119.8 . . ?
C34 C33 C1 120.4(3) . . ?
C34 C33 H33 119.8 . . ?
C4 C34 C33 120.3(3) . . ?
C4 C34 H34 119.8 . . ?
C33 C34 H34 119.8 . . ?
C17 C35 H35 119.6 . . ?
C36 C35 C17 120.71(18) . . ?
C36 C35 H35 119.6 . . ?
C20 C36 H36 118.8 . . ?
C35 C36 C20 122.33(18) . . ?
C35 C36 H36 118.8 . . ?
C38 C37 C42 117.35(17) . . ?
C38 C37 B1 122.16(16) . . ?
C42 C37 B1 120.29(16) . . ?
C37 C38 C45 122.08(17) . . ?
C39 C38 C37 120.23(18) . . ?
C39 C38 C45 117.61(17) . . ?
C38 C39 H39 118.8 . . ?
C40 C39 C38 122.49(19) . . ?
C40 C39 H39 118.8 . . ?
C39 C40 C41 117.17(18) . . ?
C39 C40 C44 121.9(2) . . ?
C41 C40 C44 120.85(19) . . ?
C40 C41 H41 118.8 . . ?
C40 C41 C42 122.35(18) . . ?
C42 C41 H41 118.8 . . ?
C37 C42 C43 121.91(18) . . ?
C41 C42 C37 120.39(18) . . ?
C41 C42 C43 117.68(18) . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C40 C44 H44A 109.5 . . ?
C40 C44 H44B 109.5 . . ?
C40 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C38 C45 H45A 109.5 . . ?
C38 C45 H45B 109.5 . . ?
C38 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C22 C46 C47 120.73(18) . . ?
C48 C46 C22 120.05(19) . . ?
C48 C46 C47 119.17(19) . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C25 C48 C46 122.6(2) . . ?
C25 C48 H48 118.7 . . ?
C46 C48 H48 118.7 . . ?
C23 C49 H49A 109.5 . . ?
C23 C49 H49B 109.5 . . ?
C23 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C16 C50 H50 120.0 . . ?
C51 C50 C16 119.94(18) . . ?
C51 C50 H50 120.0 . . ?
C50 C51 H51 118.2 . . ?
C50 C51 C52 123.57(18) . . ?
C52 C51 H51 118.2 . . ?
C14 C52 C53 126.48(17) . . ?
C51 C52 C14 116.91(17) . . ?
C51 C52 C53 116.43(16) . . ?
C52 C53 H53A 107.4 . . ?
C52 C53 H53B 107.4 . . ?
C52 C53 C54 119.66(16) . . ?
H53A C53 H53B 106.9 . . ?
C54 C53 H53A 107.4 . . ?
C54 C53 H53B 107.4 . . ?
C53 C54 H54A 108.9 . . ?
C53 C54 H54B 108.9 . . ?
H54A C54 H54B 107.7 . . ?
C55 C54 C53 113.38(16) . . ?
C55 C54 H54A 108.9 . . ?
C55 C54 H54B 108.9 . . ?
C11 C55 C54 120.02(18) . . ?
C56 C55 C11 118.27(18) . . ?
C56 C55 C54 121.71(18) . . ?
C55 C56 H56 119.1 . . ?
C57 C56 C55 121.78(19) . . ?
C57 C56 H56 119.1 . . ?
C9 C57 H57 119.7 . . ?
C56 C57 C9 120.61(19) . . ?
C56 C57 H57 119.7 . . ?
C8 C58 H58 119.2 . . ?
C59 C58 C8 121.58(19) . . ?
C59 C58 H58 119.2 . . ?
C5 C59 H59 119.9 . . ?
C58 C59 C5 120.18(19) . . ?
C58 C59 H59 119.9 . . ?
C20 B1 C22 118.96(17) . . ?
C20 B1 C37 117.65(17) . . ?
C37 B1 C22 123.37(17) . . ?

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
N1 C4 C34 C33 -179.9(3) . . . . ?
N1 C5 C6 C7 178.33(17) . . . . ?
N1 C5 C59 C58 -178.95(18) . . . . ?
N1 C30 C31 C32 179.4(2) . . . . ?
C1 C2 C3 C4 0.0(4) . . . . ?
C1 C33 C34 C4 0.4(5) . . . . ?
C2 C1 C33 C34 -0.7(5) . . . . ?
C2 C3 C4 N1 179.6(2) . . . . ?
C2 C3 C4 C34 -0.4(4) . . . . ?
C3 C4 C34 C33 0.1(4) . . . . ?
C4 N1 C5 C6 -137.6(2) . . . . ?
C4 N1 C5 C59 41.7(3) . . . . ?
C4 N1 C30 C29 -144.6(2) . . . . ?
C4 N1 C30 C31 35.6(3) . . . . ?
C5 N1 C4 C3 -133.6(2) . . . . ?
C5 N1 C4 C34 46.4(3) . . . . ?
C5 N1 C30 C29 50.5(3) . . . . ?
C5 N1 C30 C31 -129.3(2) . . . . ?
C5 C6 C7 C8 0.9(3) . . . . ?
C6 C5 C59 C58 0.4(3) . . . . ?
C6 C7 C8 C9 179.32(17) . . . . ?
C6 C7 C8 C58 -0.2(3) . . . . ?
C7 C8 C9 C10 43.6(3) . . . . ?
C7 C8 C9 C57 -134.6(2) . . . . ?
C7 C8 C58 C59 -0.4(3) . . . . ?
C8 C9 C10 C11 -177.35(17) . . . . ?
C8 C9 C57 C56 178.22(18) . . . . ?
C8 C58 C59 C5 0.3(3) . . . . ?
C9 C8 C58 C59 -179.92(18) . . . . ?
C9 C10 C11 C12 179.22(18) . . . . ?
C9 C10 C11 C55 -1.2(3) . . . . ?
C10 C9 C57 C56 0.0(3) . . . . ?
C10 C11 C12 C13 -118.3(2) . . . . ?
C10 C11 C55 C54 -179.21(17) . . . . ?
C10 C11 C55 C56 0.7(3) . . . . ?
C11 C12 C13 C14 6.9(3) . . . . ?
C11 C55 C56 C57 0.2(3) . . . . ?
C12 C11 C55 C54 0.3(3) . . . . ?
C12 C11 C55 C56 -179.81(18) . . . . ?
C12 C13 C14 C15 118.5(2) . . . . ?
C12 C13 C14 C52 -59.4(3) . . . . ?
C13 C14 C15 C16 -175.56(17) . . . . ?
C13 C14 C52 C51 175.12(17) . . . . ?
C13 C14 C52 C53 -10.0(3) . . . . ?
C14 C15 C16 C17 177.81(16) . . . . ?
C14 C15 C16 C50 -1.0(3) . . . . ?
C14 C52 C53 C54 39.0(3) . . . . ?
C15 C14 C52 C51 -2.7(2) . . . . ?
C15 C14 C52 C53 172.11(17) . . . . ?
C15 C16 C17 C18 146.83(18) . . . . ?
C15 C16 C17 C35 -33.7(3) . . . . ?
C15 C16 C50 C51 -0.1(3) . . . . ?
C16 C17 C18 C19 -179.93(16) . . . . ?
C16 C17 C35 C36 178.49(17) . . . . ?
C16 C50 C51 C52 -0.3(3) . . . . ?
C17 C16 C50 C51 -178.99(17) . . . . ?
C17 C18 C19 C20 1.0(3) . . . . ?
C17 C35 C36 C20 2.0(3) . . . . ?
C18 C17 C35 C36 -2.0(3) . . . . ?
C18 C19 C20 C36 -1.1(3) . . . . ?
C18 C19 C20 B1 178.60(17) . . . . ?
C19 C20 C36 C35 -0.4(3) . . . . ?
C19 C20 B1 C22 21.6(3) . . . . ?
C19 C20 B1 C37 -159.75(17) . . . . ?
C22 C23 C24 C25 0.0(3) . . . . ?
C22 C46 C48 C25 -0.7(3) . . . . ?
C23 C22 C46 C47 -176.51(19) . . . . ?
C23 C22 C46 C48 0.9(3) . . . . ?
C23 C22 B1 C20 56.6(3) . . . . ?
C23 C22 B1 C37 -121.9(2) . . . . ?
C23 C24 C25 C26 178.2(2) . . . . ?
C23 C24 C25 C48 0.2(3) . . . . ?
C24 C25 C48 C46 0.2(3) . . . . ?
C26 C25 C48 C46 -177.9(2) . . . . ?
C27 C28 C29 C30 0.1(3) . . . . ?
C28 C27 C32 C31 0.7(4) . . . . ?
C28 C29 C30 N1 -179.37(19) . . . . ?
C28 C29 C30 C31 0.4(3) . . . . ?
C29 C30 C31 C32 -0.3(3) . . . . ?
C30 N1 C4 C3 61.4(3) . . . . ?
C30 N1 C4 C34 -118.6(2) . . . . ?
C30 N1 C5 C6 27.2(3) . . . . ?
C30 N1 C5 C59 -153.41(19) . . . . ?
C30 C31 C32 C27 -0.2(4) . . . . ?
C32 C27 C28 C29 -0.6(3) . . . . ?
C33 C1 C2 C3 0.5(5) . . . . ?
C35 C17 C18 C19 0.6(3) . . . . ?
C36 C20 B1 C22 -158.72(18) . . . . ?
C36 C20 B1 C37 19.9(3) . . . . ?
C37 C38 C39 C40 -0.5(3) . . . . ?
C38 C37 C42 C41 -1.3(3) . . . . ?
C38 C37 C42 C43 -179.79(19) . . . . ?
C38 C37 B1 C20 56.6(2) . . . . ?
C38 C37 B1 C22 -124.9(2) . . . . ?
C38 C39 C40 C41 0.0(3) . . . . ?
C38 C39 C40 C44 -177.89(19) . . . . ?
C39 C40 C41 C42 -0.2(3) . . . . ?
C40 C41 C42 C37 0.9(3) . . . . ?
C40 C41 C42 C43 179.42(19) . . . . ?
C42 C37 C38 C39 1.2(3) . . . . ?
C42 C37 C38 C45 -175.55(18) . . . . ?
C42 C37 B1 C20 -118.19(19) . . . . ?
C42 C37 B1 C22 60.3(3) . . . . ?
C44 C40 C41 C42 177.73(19) . . . . ?
C45 C38 C39 C40 176.32(19) . . . . ?
C46 C22 C23 C24 -0.5(3) . . . . ?
C46 C22 C23 C49 -178.96(19) . . . . ?
C46 C22 B1 C20 -122.7(2) . . . . ?
C46 C22 B1 C37 58.8(3) . . . . ?
C47 C46 C48 C25 176.7(2) . . . . ?
C49 C23 C24 C25 178.5(2) . . . . ?
C50 C16 C17 C18 -34.4(3) . . . . ?
C50 C16 C17 C35 145.10(18) . . . . ?
C50 C51 C52 C14 1.7(3) . . . . ?
C50 C51 C52 C53 -173.67(17) . . . . ?
C51 C52 C53 C54 -146.17(18) . . . . ?
C52 C14 C15 C16 2.5(3) . . . . ?
C52 C53 C54 C55 42.8(2) . . . . ?
C53 C54 C55 C11 -89.4(2) . . . . ?
C53 C54 C55 C56 90.7(2) . . . . ?
C54 C55 C56 C57 -179.95(19) . . . . ?
C55 C11 C12 C13 62.2(3) . . . . ?
C55 C56 C57 C9 -0.5(3) . . . . ?
C57 C9 C10 C11 0.9(3) . . . . ?
C58 C8 C9 C10 -136.9(2) . . . . ?
C58 C8 C9 C57 44.9(3) . . . . ?
C59 C5 C6 C7 -1.0(3) . . . . ?
B1 C20 C36 C35 179.93(17) . . . . ?
B1 C22 C23 C24 -179.85(19) . . . . ?
B1 C22 C23 C49 1.7(3) . . . . ?
B1 C22 C46 C47 2.8(3) . . . . ?
B1 C22 C46 C48 -179.78(19) . . . . ?
B1 C37 C38 C39 -173.74(17) . . . . ?
B1 C37 C38 C45 9.5(3) . . . . ?
B1 C37 C42 C41 173.66(17) . . . . ?
B1 C37 C42 C43 -4.8(3) . . . . ?

_platon_squeeze_details          ?
_platon_squeeze_special_details  ?
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 -0.007 0.000 0.000 350 85 ' '
2 0.417 0.319 0.583 7 0 ' '
3 0.583 0.681 0.417 7 0 ' '

_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
