# Electronic Supplementary Material (ESI) for Dalton Transactions.
# 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. 
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data_kv_te_cb_bme_0m
_database_code_depnum_ccdc_archive 'CCDC 1945661'
loop_
_audit_author_name
_audit_author_address
'Krishnan Venkatasubbaiah'
;National Institute of Science Education and Research (NISER)
India
;
_audit_update_record             
;
2019-08-06 deposited with the CCDC.	2020-05-11 downloaded from the CCDC.
;
_audit_creation_date             2016-09-05
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C76 H72 B2 N4 O2, 2(C H Cl3)'
_chemical_formula_sum            'C78 H74 B2 Cl6 N4 O2'
_chemical_formula_weight         1333.73
_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'
Cl Cl 0.1484 0.1585 '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'
O O 0.0106 0.0060 '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      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
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                   24.990(2)
_cell_length_b                   18.4811(17)
_cell_length_c                   17.3011(17)
_cell_angle_alpha                90
_cell_angle_beta                 108.166(6)
_cell_angle_gamma                90
_cell_volume                     7592.2(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3153
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      19.110
_cell_measurement_theta_min      2.717
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.272
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6106
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.0938 before and 0.0594 after correction. The Ratio of minimum to maximum transmission is 0.8194. The λ/2 correction factor is 0.00150.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.167
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             2792
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1419
_diffrn_reflns_av_unetI/netI     0.0947
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            46270
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.437
_diffrn_reflns_theta_min         1.396
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_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_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3099
_reflns_number_total             7001
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.351
_refine_diff_density_min         -0.339
_refine_diff_density_rms         0.059
_refine_ls_extinction_coef       0.0015(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/4 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   0.933
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     456
_refine_ls_number_reflns         7001
_refine_ls_number_restraints     55
_refine_ls_R_factor_all          0.1665
_refine_ls_R_factor_gt           0.0764
_refine_ls_restrained_S_all      0.944
_refine_ls_shift/su_max          0.062
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1279P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1972
_refine_ls_wR_factor_ref         0.2331
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C36-C37
 1.54 with sigma of 0.002
 C37-C36 = C37-C38B = C37-C38A
 1.54 with sigma of 0.002
3. Uiso/Uaniso restraints and constraints
Uanis(C37) \\sim Ueq, Uanis(C38B) \\sim Ueq, Uanis(C38A) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.002
4. Rigid body (RIGU) restrains
 C33, C34, C35, C36, C37, C38B, C38A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Fixed Sof: H39A(0.5) H39(0.5) H37A(0.65) H37B(0.65) H37C(0.35) H37D(0.35)
 C38B(0.65) H38A(0.65) H38B(0.65) H38C(0.65) C38A(0.35) H38D(0.35) H38E(0.35)
 H38F(0.35) Cl2B(0.5) Cl1B(0.5) Cl3B(0.5) Cl3A(0.5) Cl1A(0.5) Cl2A(0.5)
6.a Ternary CH refined with riding coordinates:
 C39(H39A), C39(H39)
6.b Secondary CH2 refined with riding coordinates:
 C34(H34A,H34B), C35(H35A,H35B), C36(H36A,H36B), C33(H33A,H33B), C37(H37A,
 H37B), C37(H37C,H37D)
6.c Aromatic/amide H refined with riding coordinates:
 C11(H11), C10(H10), C23(H23), C24(H24), C30(H30), C26(H26), C13(H13),
 C12(H12), C21(H21), C20(H20), C19(H19), C18(H18), C17(H17), C7(H7), C6(H6),
 C5(H5), C4(H4)
6.d Idealised Me refined as rotating group:
 C31(H31A,H31B,H31C), C32(H32A,H32B,H32C), C38B(H38A,H38B,H38C), C38A(H38D,
 H38E,H38F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_special_details      
;
The structure was solved using Direct Methods (ShelXS). RE = 0.3, Nqual =  -1, Ralpha = 0.067
;
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.18174(11) 1.15188(13) 0.89265(15) 0.0611(8) Uani 1 1 d . . . . .
C11 C 0.3539(2) 0.5372(2) 1.0736(3) 0.0748(13) Uani 1 1 d . . . . .
H11 H 0.356037 0.487201 1.069503 0.090 Uiso 1 1 calc R . . . .
C10 C 0.35083(19) 0.5679(2) 1.1438(3) 0.0703(12) Uani 1 1 d . . . . .
H10 H 0.351311 0.537978 1.187223 0.084 Uiso 1 1 calc R . . . .
C9 C 0.34696(15) 0.64334(18) 1.1527(2) 0.0480(9) Uani 1 1 d . . . . .
C14 C 0.34610(14) 0.68697(17) 1.0847(2) 0.0432(9) Uani 1 1 d . . . . .
C15 C 0.33741(15) 0.76243(17) 1.09356(19) 0.0407(8) Uani 1 1 d . . . . .
N1 N 0.33166(12) 0.81892(14) 1.03734(16) 0.0409(7) Uani 1 1 d . . . . .
C2AA C 0.31894(14) 0.87903(17) 1.07210(19) 0.0403(8) Uani 1 1 d . . . . .
C22 C 0.30480(14) 0.95285(17) 1.04544(19) 0.0408(8) Uani 1 1 d . . . . .
C23 C 0.29806(15) 0.98459(19) 0.9693(2) 0.0481(9) Uani 1 1 d . . . . .
H23 H 0.304331 0.958139 0.927208 0.058 Uiso 1 1 calc R . . . .
C24 C 0.28191(15) 1.05595(18) 0.9588(2) 0.0484(9) Uani 1 1 d . . . . .
H24 H 0.277193 1.077892 0.908724 0.058 Uiso 1 1 calc R . . . .
C25 C 0.27249(15) 1.09596(17) 1.0211(2) 0.0438(9) Uani 1 1 d . . . . .
C28 C 0.25911(15) 1.17475(18) 1.0095(2) 0.0427(9) Uani 1 1 d . . . . .
C29 C 0.21575(16) 1.20170(18) 0.9446(2) 0.0464(9) Uani 1 1 d . . . . .
C30 C 0.29238(15) 1.22415(18) 1.0642(2) 0.0453(9) Uani 1 1 d . . . . .
H30 H 0.321230 1.206798 1.108480 0.054 Uiso 1 1 calc R . . . .
C26 C 0.27966(15) 1.06304(18) 1.0964(2) 0.0458(9) Uani 1 1 d . . . . .
H26 H 0.273708 1.090082 1.138283 0.055 Uiso 1 1 calc R . . . .
C27 C 0.29547(15) 0.99086(17) 1.11019(19) 0.0427(9) Uani 1 1 d . . . . .
B1 B 0.30463(19) 0.9412(2) 1.1905(2) 0.0477(11) Uani 1 1 d . . . . .
N2 N 0.31876(12) 0.86587(14) 1.14819(15) 0.0424(7) Uani 1 1 d . . . . .
C3AA C 0.33049(14) 0.79308(17) 1.16198(19) 0.0400(8) Uani 1 1 d . . . . .
C13 C 0.34996(18) 0.65417(19) 1.0144(2) 0.0574(11) Uani 1 1 d . . . . .
H13 H 0.349921 0.682783 0.970118 0.069 Uiso 1 1 calc R . . . .
C12 C 0.35383(19) 0.5805(2) 1.0089(3) 0.0687(12) Uani 1 1 d . . . . .
H12 H 0.356412 0.559747 0.961209 0.082 Uiso 1 1 calc R . . . .
C16 C 0.34264(15) 0.82016(17) 0.96051(19) 0.0385(8) Uani 1 1 d . . . . .
C21 C 0.30020(16) 0.8087(2) 0.8903(2) 0.0520(10) Uani 1 1 d . . . . .
H21 H 0.264495 0.796323 0.891893 0.062 Uiso 1 1 calc R . . . .
C20 C 0.3102(2) 0.8155(2) 0.8165(2) 0.0615(11) Uani 1 1 d . . . . .
H20 H 0.281427 0.807030 0.768138 0.074 Uiso 1 1 calc R . . . .
C19 C 0.3626(2) 0.8348(2) 0.8151(3) 0.0666(12) Uani 1 1 d . . . . .
H19 H 0.369256 0.840408 0.765405 0.080 Uiso 1 1 calc R . . . .
C18 C 0.4049(2) 0.8458(3) 0.8847(3) 0.0749(13) Uani 1 1 d . . . . .
H18 H 0.440525 0.857875 0.882735 0.090 Uiso 1 1 calc R . . . .
C17 C 0.39549(18) 0.8391(2) 0.9596(2) 0.0633(11) Uani 1 1 d . . . . .
H17 H 0.424384 0.847264 1.007823 0.076 Uiso 1 1 calc R . . . .
C34 C 0.11137(19) 1.1163(2) 0.7700(2) 0.0701(12) Uani 1 1 d . U . . .
H34A H 0.091717 1.089054 0.800771 0.084 Uiso 1 1 calc R . . . .
H34B H 0.138415 1.084197 0.757868 0.084 Uiso 1 1 calc R . . . .
C35 C 0.0688(3) 1.1423(3) 0.6900(3) 0.118(2) Uani 1 1 d . U . . .
H35A H 0.043279 1.176261 0.702934 0.141 Uiso 1 1 calc R . . . .
H35B H 0.089123 1.168232 0.659228 0.141 Uiso 1 1 calc R . . . .
C36 C 0.0358(3) 1.0860(4) 0.6388(3) 0.140(3) Uani 1 1 d D U . . .
H36A H 0.020202 1.055061 0.671764 0.169 Uiso 1 1 calc R . . . .
H36B H 0.060492 1.056527 0.618294 0.169 Uiso 1 1 calc R . . . .
C8 C 0.34279(15) 0.67516(19) 1.2280(2) 0.0472(9) Uani 1 1 d . . . . .
C7 C 0.34599(17) 0.6332(2) 1.2966(2) 0.0618(11) Uani 1 1 d . . . . .
H7 H 0.351443 0.583521 1.294687 0.074 Uiso 1 1 calc R . . . .
C6 C 0.34128(18) 0.6635(2) 1.3666(3) 0.0689(12) Uani 1 1 d . . . . .
H6 H 0.343429 0.634230 1.411190 0.083 Uiso 1 1 calc R . . . .
C5 C 0.33338(18) 0.7371(2) 1.3713(2) 0.0635(11) Uani 1 1 d . . . . .
H5 H 0.330246 0.757359 1.418854 0.076 Uiso 1 1 calc R . . . .
C4 C 0.33019(16) 0.7799(2) 1.3057(2) 0.0512(10) Uani 1 1 d . . . . .
H4 H 0.325126 0.829456 1.309257 0.061 Uiso 1 1 calc R . . . .
C3 C 0.33437(14) 0.75060(18) 1.2333(2) 0.0431(9) Uani 1 1 d . . . . .
C31 C 0.24675(18) 0.9315(2) 1.2132(2) 0.0685(12) Uani 1 1 d . . . . .
H31A H 0.218741 0.909123 1.168493 0.103 Uiso 1 1 calc GR . . . .
H31B H 0.233555 0.978059 1.223893 0.103 Uiso 1 1 calc GR . . . .
H31C H 0.253694 0.901557 1.260679 0.103 Uiso 1 1 calc GR . . . .
C39 C 0.4288(2) 1.0777(3) 1.0813(3) 0.1043(18) Uani 1 1 d . . . . .
H39A H 0.389678 1.063003 1.072820 0.125 Uiso 0.5 1 calc R . P A 2
H39 H 0.389938 1.062096 1.073306 0.125 Uiso 0.5 1 calc R . P B 1
C33 C 0.14199(19) 1.1781(2) 0.8206(2) 0.0662(12) Uani 1 1 d . U . . .
H33A H 0.161157 1.206141 0.789726 0.079 Uiso 1 1 calc R . . . .
H33B H 0.115270 1.209616 0.834374 0.079 Uiso 1 1 calc R . . . .
C32 C 0.3587(2) 0.9654(2) 1.2642(2) 0.0745(13) Uani 1 1 d . . . . .
H32A H 0.390880 0.968424 1.245297 0.112 Uiso 1 1 calc GR . . . .
H32B H 0.365679 0.930513 1.307256 0.112 Uiso 1 1 calc GR . . . .
H32C H 0.351761 1.011893 1.283999 0.112 Uiso 1 1 calc GR . . . .
C37 C -0.0128(4) 1.1141(5) 0.5661(5) 0.200(4) Uani 1 1 d D U . . .
H37A H -0.033013 1.072408 0.537225 0.240 Uiso 0.65 1 calc R . P C 1
H37B H -0.038643 1.140308 0.587711 0.240 Uiso 0.65 1 calc R . P C 1
H37C H -0.047538 1.111414 0.579887 0.240 Uiso 0.35 1 calc R . P D 2
H37D H -0.005981 1.164669 0.557416 0.240 Uiso 0.35 1 calc R . P D 2
C38B C 0.0013(7) 1.1632(8) 0.5035(9) 0.230(6) Uani 0.65 1 d D U P E 1
H38A H -0.028018 1.198525 0.483929 0.345 Uiso 0.65 1 calc GR . P E 1
H38B H 0.004215 1.134473 0.458795 0.345 Uiso 0.65 1 calc GR . P E 1
H38C H 0.036418 1.187349 0.528676 0.345 Uiso 0.65 1 calc GR . P E 1
C38A C -0.0209(11) 1.0727(12) 0.4861(10) 0.193(8) Uani 0.35 1 d D U P E 2
H38D H -0.034924 1.025055 0.490472 0.290 Uiso 0.35 1 calc GR . P E 2
H38E H 0.014559 1.069171 0.475642 0.290 Uiso 0.35 1 calc GR . P E 2
H38F H -0.047358 1.098145 0.442170 0.290 Uiso 0.35 1 calc GR . P E 2
Cl2B Cl 0.4433(3) 1.1472(4) 1.1451(6) 0.174(4) Uani 0.5 1 d . . P F 2
Cl1B Cl 0.4719(4) 1.0073(5) 1.1261(5) 0.172(3) Uani 0.5 1 d . . P F 2
Cl3B Cl 0.4364(4) 1.0949(7) 0.9917(3) 0.189(5) Uani 0.5 1 d . . P F 2
Cl3A Cl 0.4296(6) 1.1254(10) 0.9971(8) 0.315(9) Uani 0.5 1 d . . P F 1
Cl1A Cl 0.4684(5) 1.0042(6) 1.0921(10) 0.321(9) Uani 0.5 1 d . . P F 1
Cl2A Cl 0.4476(4) 1.1303(6) 1.1611(5) 0.217(5) Uani 0.5 1 d . . P F 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C29 1.379(4) . ?
O1 C33 1.416(4) . ?
C38Ba H38A 0.9600 . ?
C38Ba H38B 0.9600 . ?
C38Ba H38C 0.9600 . ?
C38Ab H38D 0.9600 . ?
C38Ab H38E 0.9600 . ?
C38Ab H38F 0.9600 . ?
C11 H11 0.9300 . ?
C11 C10 1.363(5) . ?
C11 C12 1.377(5) . ?
C10 H10 0.9300 . ?
C10 C9 1.410(5) . ?
C9 C14 1.421(5) . ?
C9 C8 1.463(5) . ?
C14 C15 1.427(4) . ?
C14 C13 1.390(5) . ?
C15 N1 1.403(4) . ?
C15 C3AA 1.371(4) . ?
N1 C2AA 1.348(4) . ?
N1 C16 1.439(4) . ?
C2AA C22 1.448(4) . ?
C2AA N2 1.340(4) . ?
C22 C23 1.404(4) . ?
C22 C27 1.402(4) . ?
C23 H23 0.9300 . ?
C23 C24 1.374(5) . ?
C24 H24 0.9300 . ?
C24 C25 1.386(4) . ?
C25 C28 1.493(4) . ?
C25 C26 1.398(4) . ?
C28 C29 1.387(5) . ?
C28 C30 1.389(5) . ?
C29 C30 1.387(5) 7_577 ?
C30 C29 1.387(5) 7_577 ?
C30 H30 0.9300 . ?
C26 H26 0.9300 . ?
C26 C27 1.391(4) . ?
C27 B1 1.621(5) . ?
B1 N2 1.661(5) . ?
B1 C31 1.623(6) . ?
B1 C32 1.605(6) . ?
N2 C3AA 1.382(4) . ?
C3AA C3 1.440(4) . ?
C13 H13 0.9300 . ?
C13 C12 1.369(5) . ?
C12 H12 0.9300 . ?
C16 C21 1.357(5) . ?
C16 C17 1.371(5) . ?
C21 H21 0.9300 . ?
C21 C20 1.381(5) . ?
C20 H20 0.9300 . ?
C20 C19 1.366(6) . ?
C19 H19 0.9300 . ?
C19 C18 1.347(6) . ?
C18 H18 0.9300 . ?
C18 C17 1.392(5) . ?
C17 H17 0.9300 . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C34 C35 1.536(6) . ?
C34 C33 1.497(5) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C35 C36 1.447(7) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C36 C37 1.5411(15) . ?
C8 C7 1.399(5) . ?
C8 C3 1.417(5) . ?
C7 H7 0.9300 . ?
C7 C6 1.372(5) . ?
C6 H6 0.9300 . ?
C6 C5 1.380(5) . ?
C5 H5 0.9300 . ?
C5 C4 1.365(5) . ?
C4 H4 0.9300 . ?
C4 C3 1.398(5) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C39 H39A 0.9800 . ?
C39 H39 0.9800 . ?
C39 Cl2B 1.659(8) . ?
C39 Cl1B 1.714(9) . ?
C39 Cl3B 1.650(9) . ?
C39 Cl3A 1.708(14) . ?
C39 Cl1A 1.657(12) . ?
C39 Cl2A 1.633(10) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C37 H37C 0.9700 . ?
C37 H37D 0.9700 . ?
C37 C38B 1.536(2) . ?
C37 C38A 1.539(2) . ?

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
C29 O1 C33 117.7(3) . . ?
C10 C11 H11 120.1 . . ?
C10 C11 C12 119.8(4) . . ?
C12 C11 H11 120.1 . . ?
H38Aa C38Ba H38B 109.5 . . ?
H38Ba C38Ba H38C 109.5 . . ?
H38Aa C38Ba H38C 109.5 . . ?
H38Db C38Ab H38E 109.5 . . ?
H38Db C38Ab H38F 109.5 . . ?
H38Eb C38Ab H38F 109.5 . . ?
C11 C10 H10 118.9 . . ?
C11 C10 C9 122.2(4) . . ?
C9 C10 H10 118.9 . . ?
C10 C9 C14 117.1(3) . . ?
C10 C9 C8 121.4(3) . . ?
C14 C9 C8 121.5(3) . . ?
C9 C14 C15 115.4(3) . . ?
C13 C14 C9 119.3(3) . . ?
C13 C14 C15 125.1(3) . . ?
N1 C15 C14 129.7(3) . . ?
C3AA C15 C14 124.1(3) . . ?
C3AA C15 N1 106.1(3) . . ?
C15 N1 C16 130.1(3) . . ?
C2AA N1 C15 106.9(3) . . ?
C2AA N1 C16 122.6(3) . . ?
N1 C2AA C22 134.6(3) . . ?
N2 C2AA N1 111.2(3) . . ?
N2 C2AA C22 114.1(3) . . ?
C23 C22 C2AA 129.7(3) . . ?
C27 C22 C2AA 107.6(3) . . ?
C27 C22 C23 122.6(3) . . ?
C22 C23 H23 121.0 . . ?
C24 C23 C22 118.0(3) . . ?
C24 C23 H23 121.0 . . ?
C23 C24 H24 119.2 . . ?
C23 C24 C25 121.5(3) . . ?
C25 C24 H24 119.2 . . ?
C24 C25 C28 120.1(3) . . ?
C24 C25 C26 119.3(3) . . ?
C26 C25 C28 120.5(3) . . ?
C29 C28 C25 123.0(3) . . ?
C30 C28 C25 119.2(3) . . ?
C30 C28 C29 117.8(3) . . ?
O1 C29 C28 117.1(3) . . ?
O1 C29 C30 123.3(3) . 7_577 ?
CL2Bb C39 H39A 108.4 . . ?
C30 C29 C28 119.6(3) 7_577 . ?
CL1Bb C39 H39A 108.3 . . ?
CL3Bb C39 H39A 108.3 . . ?
CL2Aa C39 H39 107.8 . . ?
CL3Aa C39 H39 107.8 . . ?
CL1Aa C39 H39 107.8 . . ?
CL3Bb C39 Cl2B 114.2(7) . . ?
CL3Bb C39 Cl1B 109.3(6) . . ?
CL2Bb C39 Cl1B 108.1(5) . . ?
CL1Aa C39 Cl3A 110.7(8) . . ?
CL2Aa C39 Cl3A 109.7(8) . . ?
CL2Aa C39 Cl1A 112.8(7) . . ?
C38Ab C37 C36 114.6(12) . . ?
C38Ba C37 C36 118.7(10) . . ?
C38Ba C37 H37A 107.7 . . ?
H37Aa C37 H37B 107.1 . . ?
C38Ba C37 H37B 107.6 . . ?
C38Ab C37 H37C 108.6 . . ?
H37Cb C37 H37D 107.6 . . ?
C38Ab C37 H37D 108.6 . . ?
C28 C30 H30 118.7 . . ?
C29 C30 C28 122.6(3) 7_577 . ?
C29 C30 H30 118.7 7_577 . ?
C25 C26 H26 119.2 . . ?
C27 C26 C25 121.6(3) . . ?
C27 C26 H26 119.2 . . ?
C22 C27 B1 112.8(3) . . ?
C26 C27 C22 116.9(3) . . ?
C26 C27 B1 130.3(3) . . ?
C27 B1 N2 95.1(3) . . ?
C31 B1 C27 111.8(3) . . ?
C31 B1 N2 110.0(3) . . ?
C32 B1 C27 112.4(3) . . ?
C32 B1 N2 110.0(3) . . ?
C32 B1 C31 115.6(3) . . ?
C2AA N2 B1 110.3(3) . . ?
C2AA N2 C3AA 106.3(3) . . ?
C3AA N2 B1 143.4(3) . . ?
C15 C3AA N2 109.3(3) . . ?
C15 C3AA C3 121.5(3) . . ?
N2 C3AA C3 129.2(3) . . ?
C14 C13 H13 119.3 . . ?
C12 C13 C14 121.3(4) . . ?
C12 C13 H13 119.3 . . ?
C11 C12 H12 119.9 . . ?
C13 C12 C11 120.2(4) . . ?
C13 C12 H12 119.9 . . ?
C21 C16 N1 120.2(3) . . ?
C21 C16 C17 121.1(3) . . ?
C17 C16 N1 118.5(3) . . ?
C16 C21 H21 120.1 . . ?
C16 C21 C20 119.9(4) . . ?
C20 C21 H21 120.1 . . ?
C21 C20 H20 120.3 . . ?
C19 C20 C21 119.4(4) . . ?
C19 C20 H20 120.3 . . ?
C20 C19 H19 119.6 . . ?
C18 C19 C20 120.8(4) . . ?
C18 C19 H19 119.6 . . ?
C19 C18 H18 119.8 . . ?
C19 C18 C17 120.5(4) . . ?
C17 C18 H18 119.8 . . ?
C16 C17 C18 118.4(4) . . ?
C16 C17 H17 120.8 . . ?
C18 C17 H17 120.8 . . ?
H34A C34 H34B 107.9 . . ?
C35 C34 H34A 109.2 . . ?
C35 C34 H34B 109.2 . . ?
C33 C34 H34A 109.2 . . ?
C33 C34 H34B 109.2 . . ?
C33 C34 C35 111.8(4) . . ?
C34 C35 H35A 108.4 . . ?
C34 C35 H35B 108.4 . . ?
H35A C35 H35B 107.5 . . ?
C36 C35 C34 115.5(5) . . ?
C36 C35 H35A 108.4 . . ?
C36 C35 H35B 108.4 . . ?
C35 C36 H36A 108.7 . . ?
C35 C36 H36B 108.7 . . ?
C35 C36 C37 114.3(6) . . ?
H36A C36 H36B 107.6 . . ?
C37 C36 H36A 108.7 . . ?
C37 C36 H36B 108.7 . . ?
C7 C8 C9 122.1(3) . . ?
C7 C8 C3 117.5(3) . . ?
C3 C8 C9 120.4(3) . . ?
C8 C7 H7 119.2 . . ?
C6 C7 C8 121.6(4) . . ?
C6 C7 H7 119.2 . . ?
C7 C6 H6 119.8 . . ?
C7 C6 C5 120.5(4) . . ?
C5 C6 H6 119.8 . . ?
C6 C5 H5 120.2 . . ?
C4 C5 C6 119.6(4) . . ?
C4 C5 H5 120.2 . . ?
C5 C4 H4 119.4 . . ?
C5 C4 C3 121.3(4) . . ?
C3 C4 H4 119.4 . . ?
C8 C3 C3AA 116.9(3) . . ?
C4 C3 C3AA 123.6(3) . . ?
C4 C3 C8 119.5(3) . . ?
B1 C31 H31A 109.5 . . ?
B1 C31 H31B 109.5 . . ?
B1 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
O1 C33 C34 110.1(3) . . ?
O1 C33 H33A 109.6 . . ?
O1 C33 H33B 109.6 . . ?
C34 C33 H33A 109.6 . . ?
C34 C33 H33B 109.6 . . ?
H33A C33 H33B 108.2 . . ?
B1 C32 H32A 109.5 . . ?
B1 C32 H32B 109.5 . . ?
B1 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C36 C37 H37A 107.7 . . ?
C36 C37 H37B 107.6 . . ?
C36 C37 H37C 108.6 . . ?
C36 C37 H37D 108.6 . . ?
C37 C38Ba H38A 109.5 . . ?
C37 C38Ba H38B 109.5 . . ?
C37 C38Ba H38C 109.5 . . ?
C37 C38Ab H38D 109.5 . . ?
C37 C38Ab H38E 109.5 . . ?
C37 C38Ab H38F 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
C11 C10 C9 C14 0.3(6) . . . . ?
C11 C10 C9 C8 179.0(4) . . . . ?
C10 C11 C12 C13 -0.8(7) . . . . ?
C10 C9 C14 C15 175.0(3) . . . . ?
C10 C9 C14 C13 -1.0(5) . . . . ?
C10 C9 C8 C7 4.1(6) . . . . ?
C10 C9 C8 C3 -174.9(4) . . . . ?
C9 C14 C15 N1 -176.6(3) . . . . ?
C9 C14 C15 C3AA 0.3(5) . . . . ?
C9 C14 C13 C12 0.9(6) . . . . ?
C9 C8 C7 C6 -179.1(4) . . . . ?
C9 C8 C3 C3AA -0.3(5) . . . . ?
C9 C8 C3 C4 179.6(3) . . . . ?
C14 C9 C8 C7 -177.2(3) . . . . ?
C14 C9 C8 C3 3.8(5) . . . . ?
C14 C15 N1 C2AA 174.3(4) . . . . ?
C14 C15 N1 C16 -12.5(6) . . . . ?
C14 C15 C3AA N2 -175.4(3) . . . . ?
C14 C15 C3AA C3 3.2(5) . . . . ?
C14 C13 C12 C11 0.1(7) . . . . ?
C15 C14 C13 C12 -174.7(4) . . . . ?
C15 N1 C2AA C22 -175.8(4) . . . . ?
C15 N1 C2AA N2 3.0(4) . . . . ?
C15 N1 C16 C21 95.4(4) . . . . ?
C15 N1 C16 C17 -90.0(4) . . . . ?
C15 C3AA C3 C8 -3.1(5) . . . . ?
C15 C3AA C3 C4 177.0(3) . . . . ?
N1 C15 C3AA N2 2.1(4) . . . . ?
N1 C15 C3AA C3 -179.3(3) . . . . ?
N1 C2AA C22 C23 2.5(7) . . . . ?
N1 C2AA C22 C27 179.7(4) . . . . ?
N1 C2AA N2 B1 178.5(3) . . . . ?
N1 C2AA N2 C3AA -1.7(4) . . . . ?
N1 C16 C21 C20 175.0(3) . . . . ?
N1 C16 C17 C18 -175.1(3) . . . . ?
C2AA N1 C16 C21 -92.3(4) . . . . ?
C2AA N1 C16 C17 82.3(4) . . . . ?
C2AA C22 C23 C24 177.1(4) . . . . ?
C2AA C22 C27 C26 -178.2(3) . . . . ?
C2AA C22 C27 B1 1.1(4) . . . . ?
C2AA N2 C3AA C15 -0.3(4) . . . . ?
C2AA N2 C3AA C3 -178.8(3) . . . . ?
C22 C2AA N2 B1 -2.4(4) . . . . ?
C22 C2AA N2 C3AA 177.4(3) . . . . ?
C22 C23 C24 C25 0.1(5) . . . . ?
C22 C27 B1 N2 -2.2(4) . . . . ?
C22 C27 B1 C31 -116.1(4) . . . . ?
C22 C27 B1 C32 112.0(4) . . . . ?
C23 C22 C27 C26 -0.8(5) . . . . ?
C23 C22 C27 B1 178.5(3) . . . . ?
C23 C24 C25 C28 175.5(3) . . . . ?
C23 C24 C25 C26 0.1(6) . . . . ?
C24 C25 C28 C29 53.5(5) . . . . ?
C24 C25 C28 C30 -124.3(4) . . . . ?
C24 C25 C26 C27 -0.7(6) . . . . ?
C25 C28 C29 O1 4.7(5) . . . . ?
C25 C28 C29 C30 -176.9(3) . . . 7_577 ?
C25 C28 C30 C29 176.9(3) . . . 7_577 ?
C25 C26 C27 C22 1.0(5) . . . . ?
C25 C26 C27 B1 -178.2(4) . . . . ?
C28 C25 C26 C27 -176.1(3) . . . . ?
C29 O1 C33 C34 176.8(3) . . . . ?
C29 C28 C30 C29 -1.0(6) . . . 7_577 ?
C30 C28 C29 O1 -177.5(3) . . . . ?
C30 C28 C29 C30 0.9(6) . . . 7_577 ?
C26 C25 C28 C29 -131.1(4) . . . . ?
C26 C25 C28 C30 51.1(5) . . . . ?
C26 C27 B1 N2 177.1(4) . . . . ?
C26 C27 B1 C31 63.1(5) . . . . ?
C26 C27 B1 C32 -68.8(5) . . . . ?
C27 C22 C23 C24 0.3(5) . . . . ?
C27 B1 N2 C2AA 2.7(4) . . . . ?
C27 B1 N2 C3AA -177.1(4) . . . . ?
B1 N2 C3AA C15 179.4(4) . . . . ?
B1 N2 C3AA C3 0.9(7) . . . . ?
N2 C2AA C22 C23 -176.3(3) . . . . ?
N2 C2AA C22 C27 0.9(4) . . . . ?
N2 C3AA C3 C8 175.2(3) . . . . ?
N2 C3AA C3 C4 -4.7(6) . . . . ?
C3AA C15 N1 C2AA -3.0(4) . . . . ?
C3AA C15 N1 C16 170.1(3) . . . . ?
C13 C14 C15 N1 -0.8(6) . . . . ?
C13 C14 C15 C3AA 176.1(4) . . . . ?
C12 C11 C10 C9 0.7(7) . . . . ?
C16 N1 C2AA C22 10.4(6) . . . . ?
C16 N1 C2AA N2 -170.8(3) . . . . ?
C16 C21 C20 C19 -1.0(6) . . . . ?
C21 C16 C17 C18 -0.5(6) . . . . ?
C21 C20 C19 C18 1.4(6) . . . . ?
C20 C19 C18 C17 -1.3(7) . . . . ?
C19 C18 C17 C16 0.9(7) . . . . ?
C17 C16 C21 C20 0.6(6) . . . . ?
C34 C35 C36 C37 170.7(7) . . . . ?
C35 C34 C33 O1 -178.5(4) . . . . ?
C35 C36 C37 C38Ba 59.8(12) . . . . ?
C35 C36 C37 C38Ab 139.1(13) . . . . ?
C8 C9 C14 C15 -3.8(5) . . . . ?
C8 C9 C14 C13 -179.8(3) . . . . ?
C8 C7 C6 C5 -0.2(7) . . . . ?
C7 C8 C3 C3AA -179.3(3) . . . . ?
C7 C8 C3 C4 0.6(5) . . . . ?
C7 C6 C5 C4 0.1(7) . . . . ?
C6 C5 C4 C3 0.5(6) . . . . ?
C5 C4 C3 C3AA 179.1(4) . . . . ?
C5 C4 C3 C8 -0.8(6) . . . . ?
C3 C8 C7 C6 -0.1(6) . . . . ?
C31 B1 N2 C2AA 118.1(3) . . . . ?
C31 B1 N2 C3AA -61.6(6) . . . . ?
C33 O1 C29 C28 -172.1(3) . . . . ?
C33 O1 C29 C30 9.6(5) . . . 7_577 ?
C33 C34 C35 C36 -177.7(5) . . . . ?
C32 B1 N2 C2AA -113.5(3) . . . . ?
C32 B1 N2 C3AA 66.8(6) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.230 0.250 192.3 60.5 ?
2 0.000 -0.230 0.750 192.3 60.2 ?
3 0.500 0.270 0.750 192.3 60.2 ?
4 0.500 0.730 0.250 192.3 60.5 ?

_shelx_SHELXL_version_number     2016/4
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_sample1
_database_code_depnum_ccdc_archive 'CCDC 1945664'
loop_
_audit_author_name
_audit_author_address
'Krishnan Venkatasubbaiah'
;National Institute of Science Education and Research (NISER)
India
;
_audit_update_record             
;
2019-08-06 deposited with the CCDC.	2020-05-11 downloaded from the CCDC.
;
_audit_creation_date             2016-11-11
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C83 H76 B2 N4'
_chemical_formula_sum            'C83 H76 B2 N4'
_chemical_formula_weight         1151.09
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C85 H76 N4'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   15.4087(5)
_cell_length_b                   16.2830(6)
_cell_length_c                   16.8471(8)
_cell_angle_alpha                103.453(4)
_cell_angle_beta                 115.561(4)
_cell_angle_gamma                105.550(3)
_cell_volume                     3365.7(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6822
_cell_measurement_temperature    293.6(2)
_cell_measurement_theta_max      70.1380
_cell_measurement_theta_min      4.3390
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.492
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.693
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.9d (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.136
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1224
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
2 -3 -1 0.0414
0 -3 -1 0.0746
-2 3 1 0.0504
0 3 1 0.0744
3 -1 -3 0.0363
3 -2 0 0.0822
-3 2 0 0.0838
0 -3 2 0.0499
-2 0 3 0.0737
3 0 1 0.0960
-3 0 -1 0.0960
-1 3 -2 0.0357
-1 1 3 0.0662
0 3 -2 0.0280
1 0 -3 0.0491
1 -3 2 0.0477

_exptl_crystal_size_max          0.194
_exptl_crystal_size_mid          0.119
_exptl_crystal_size_min          0.078
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
1.9990 -2.9979 -1.0001 0.0312 -0.0281 0.3278
0.0013 -2.9945 -1.0047 -0.1101 -0.2229 0.2866
-1.9990 2.9979 1.0001 -0.0312 0.0281 -0.3278
-0.0013 2.9945 1.0047 0.1101 0.2229 -0.2866
2.9970 -0.9950 -2.9960 0.2634 -0.0553 0.2246
2.9974 -2.0036 0.0042 0.1164 0.2119 0.2361
-2.9974 2.0036 -0.0042 -0.1164 -0.2119 -0.2361
0.0013 -3.0039 1.9968 -0.2093 0.0845 0.2110
-1.9977 -0.0059 2.9969 -0.2405 0.1126 -0.1169
2.9965 -0.0083 1.0075 0.1787 0.3946 0.0366
-2.9965 0.0083 -1.0075 -0.1787 -0.3946 -0.0366
-1.0001 3.0056 -1.9992 0.1387 -0.1818 -0.2316
-0.9993 0.9916 3.0007 -0.1222 0.2501 -0.1834
-0.0013 3.0039 -1.9968 0.2093 -0.0845 -0.2110
0.9989 0.0076 -2.9993 0.1699 -0.2099 0.0962
1.0001 -3.0056 1.9992 -0.1387 0.1818 0.2316

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0367
_diffrn_reflns_av_unetI/netI     0.0428
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            33325
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.238
_diffrn_reflns_theta_min         4.344
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      293.6(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            'Pilatus 200K'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     85.00 118.00   0.50    8.00    --   97.23  45.00  60.00   66
  2  ω    119.00 148.00   0.50    8.00    --   97.23  45.00  60.00   58
  3  ω     89.00 155.00   0.50    8.00    --   97.23  45.00  30.00  132
  4  ω     93.00 176.00   0.50    8.00    --   97.23  30.00  90.00  166
  5  ω     84.00 172.00   0.50    8.00    --   97.23  45.00 150.00  176
  6  ω     85.00 166.00   0.50    8.00    --   97.23  61.00 120.00  162
  7  ω    -10.00  42.00   0.50    2.00    --    0.00  57.00 -30.00  104
  8  ω    -11.00  76.00   0.50    2.00    --    0.00  38.00 -90.00  174
  9  ω    141.00 172.00   0.50    8.00    --   97.23 125.00 -90.00   62
 10  ω      0.00  46.00   0.50    2.00    --    0.00  77.00  90.00   92
 11  ω    -75.00 -50.00   0.50    2.00    --    0.00 -38.00-120.00   50
 12  ω     24.00 108.00   0.50    8.00    --   97.23 -95.00-150.00  168
 13  ω     90.00 117.00   0.50    8.00    --   97.23-125.00-120.00   54
 14  ω     31.00  57.00   0.50    8.00    --   97.23-125.00-120.00   52
 15  ω     53.00 104.00   0.50    8.00    --   97.23 -95.00  30.00  102
 16  ω     32.00  59.00   0.50    8.00    --   97.23-125.00  60.00   54
 17  ω     76.00 122.00   0.50    8.00    --   97.23-125.00  60.00   92
 18  ω     35.00 108.00   0.50    8.00    --   97.23 -95.00  90.00  146
 19  ω     34.00  97.00   0.50    8.00    --   97.23 -95.00 -60.00  126
 20  ω    -56.00  23.00   0.50    2.00    --    0.00 -77.00 150.00  158
 21  ω    -99.00 -61.00   0.50    8.00    --  -86.25  45.00 -30.00   76
 22  ω    -50.00 -16.00   0.50    8.00    --  -86.25  61.00-150.00   68
 23  ω    -99.00 -72.00   0.50    8.00    --  -86.25  61.00-150.00   54
 24  ω     31.00 114.00   0.50    8.00    --   97.23 -61.00 150.00  166
 25  ω    -17.00  12.00   0.50    2.00    --    0.00 -38.00-120.00   58
 26  ω     19.00  99.00   0.50    8.00    --   97.23 -15.00-180.00  160
 27  ω     25.00  92.00   0.50    8.00    --   97.23 -77.00 -60.00  134
 28  ω     23.00  92.00   0.50    8.00    --   97.23 -45.00 -30.00  138
 29  ω     30.00  96.00   0.50    8.00    --   97.23 -77.00  90.00  132
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, Pilatus 200K'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0708454000
_diffrn_orient_matrix_UB_12      0.0478271000
_diffrn_orient_matrix_UB_13      -0.0329192000
_diffrn_orient_matrix_UB_21      0.0973221000
_diffrn_orient_matrix_UB_22      0.0400672000
_diffrn_orient_matrix_UB_23      0.1025113000
_diffrn_orient_matrix_UB_31      0.0205428000
_diffrn_orient_matrix_UB_32      -0.0871620000
_diffrn_orient_matrix_UB_33      -0.0254717000
_diffrn_oxdiff_ac3_digest_frames 
;
01f53c4c4b49d8989220ef9bdd2f50de3f03180a807
;
_diffrn_oxdiff_ac3_digest_hkl    
;
01f228e01f4658ae3cbd1c05f1277eb3347fb4
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7761
_reflns_number_total             12279
_reflns_odcompleteness_completeness 99.73
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.9d (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.9d (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.9d (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.417
_refine_diff_density_min         -0.391
_refine_diff_density_rms         0.051
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     976
_refine_ls_number_reflns         12279
_refine_ls_number_restraints     102
_refine_ls_R_factor_all          0.1181
_refine_ls_R_factor_gt           0.0830
_refine_ls_restrained_S_all      1.084
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1516P)²+1.0681P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2417
_refine_ls_wR_factor_ref         0.2715
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C68-C67 \\sim C74-C67 \\sim C69-C68 \\sim C75-C74 \\sim C69-C70 \\sim C76-C75
\\sim C71-C70 \\sim C76-C77
 \\sim C71-C72 \\sim C78-C77 \\sim C73-C72 \\sim C78-C79
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
C76 \\sim C77 \\sim C78 \\sim C79 \\sim C70 \\sim C71 \\sim C72 \\sim C73:
within 2A with sigma of 0.02 and sigma for terminal atoms of 0.04
4.a Secondary CH2 refined with riding coordinates:
 C75(H75A,H75B), C69(H69A,H69B), C76(H76A,H76B), C70(H70A,H70B), C72(H72A,
 H72B), C77(H77A,H77B), C78(H78A,H78B), C71(H71A,H71B)
4.b Idealised Me refined as rotating group:
 C82(H82A,H82B,H82C), C83(H83A,H83B,H83C), C80(H80A,H80B,H80C), C81(H81A,H81B,
 H81C), C79(H79A,H79B,H79C), C73(H73A,H73B,H73C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_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 -0.34872(18) -0.08022(17) 0.26567(18) 0.0641(6) Uani 1 1 d . . . . .
N4 N 1.08327(19) 0.90979(17) 1.07600(18) 0.0647(6) Uani 1 1 d . . . . .
N3 N 1.17911(19) 0.89246(17) 1.01175(19) 0.0665(7) Uani 1 1 d . . . . .
N2 N -0.29607(19) 0.04850(17) 0.38701(19) 0.0666(7) Uani 1 1 d . . . . .
C31 C 0.4012(2) 0.29955(19) 0.6380(2) 0.0611(7) Uani 1 1 d . . . . .
C30 C 0.3586(2) 0.2039(2) 0.5907(2) 0.0617(7) Uani 1 1 d . . . . .
C1 C -0.2657(2) -0.0007(2) 0.3386(2) 0.0635(7) Uani 1 1 d . . . . .
C28 C 0.1820(2) 0.1979(2) 0.5342(2) 0.0626(7) Uani 1 1 d . . . . .
C32 C 0.3366(2) 0.3450(2) 0.6380(2) 0.0644(8) Uani 1 1 d . . . . .
C34 C 0.5116(2) 0.3697(2) 0.6928(2) 0.0647(8) Uani 1 1 d . . . . .
C16 C -0.3449(2) -0.1425(2) 0.1916(2) 0.0630(7) Uani 1 1 d . . . . .
C61 C 1.1955(2) 0.8551(2) 0.9359(2) 0.0641(8) Uani 1 1 d . . . . .
C25 C 0.0650(2) 0.1428(2) 0.4787(2) 0.0644(8) Uani 1 1 d . . . . .
C22 C -0.1528(2) 0.0394(2) 0.3756(2) 0.0622(7) Uani 1 1 d . . . . .
C3 C -0.4380(2) -0.0813(2) 0.2696(2) 0.0635(7) Uani 1 1 d . . . . .
C39 C 0.5136(2) 0.4561(2) 0.7280(2) 0.0653(8) Uani 1 1 d . . . . .
C33 C 0.2277(2) 0.2946(2) 0.5849(2) 0.0655(8) Uani 1 1 d . . . . .
C24 C 0.0166(2) 0.0610(2) 0.3976(3) 0.0705(8) Uani 1 1 d . . . . .
C26 C 0.0017(2) 0.1717(2) 0.5072(2) 0.0667(8) Uani 1 1 d . . . . .
C46 C 1.0877(2) 0.8537(2) 1.0080(2) 0.0646(8) Uani 1 1 d . . . . .
C27 C -0.1075(2) 0.1219(2) 0.4569(2) 0.0642(7) Uani 1 1 d . . . . .
C2 C -0.4045(2) -0.0010(2) 0.3444(2) 0.0653(8) Uani 1 1 d . . . . .
C29 C 0.2497(2) 0.1537(2) 0.5394(2) 0.0642(7) Uani 1 1 d . . . . .
C38 C 0.6096(2) 0.5350(2) 0.7813(2) 0.0697(8) Uani 1 1 d . . . . .
C47 C 1.2378(2) 0.9807(2) 1.0879(2) 0.0648(8) Uani 1 1 d . . . . .
C4 C -0.5442(2) -0.1540(2) 0.2156(2) 0.0682(8) Uani 1 1 d . . . . .
C37 C 0.7034(2) 0.5263(2) 0.7983(2) 0.0719(8) Uani 1 1 d . . . . .
C60 C 1.1759(2) 0.9908(2) 1.1257(2) 0.0648(8) Uani 1 1 d . . . . .
C35 C 0.6039(2) 0.3597(2) 0.7097(3) 0.0718(9) Uani 1 1 d . . . . .
C23 C -0.0918(2) 0.0089(2) 0.3455(3) 0.0697(9) Uani 1 1 d . . . . .
C45 C 0.8313(2) 0.6846(2) 0.9303(2) 0.0696(8) Uani 1 1 d . . . . .
C43 C 0.9965(2) 0.7644(2) 0.9479(2) 0.0674(8) Uani 1 1 d . . . . .
C44 C 0.9270(2) 0.7642(2) 0.9806(2) 0.0646(7) Uani 1 1 d . . . . .
C15 C -0.4765(2) 0.0210(2) 0.3683(2) 0.0702(8) Uani 1 1 d . . . . .
C67 C 0.4025(2) 0.44988(19) 0.6988(2) 0.0687(8) Uani 1 1 d D . . . .
C10 C -0.5836(2) -0.0453(3) 0.3130(3) 0.0731(9) Uani 1 1 d . . . . .
C40 C 0.8065(2) 0.6097(2) 0.8531(2) 0.0721(8) Uani 1 1 d . . . . .
C9 C -0.6172(2) -0.1344(2) 0.2371(3) 0.0713(8) Uani 1 1 d . . . . .
C36 C 0.6985(3) 0.4379(2) 0.7615(3) 0.0764(9) Uani 1 1 d . . . . .
C82 C 1.0013(3) 0.8405(3) 1.1684(3) 0.0851(10) Uani 1 1 d . . . . .
H82A H 1.039619 0.802219 1.173542 0.128 Uiso 1 1 calc GR . . . .
H82B H 0.937295 0.809612 1.166283 0.128 Uiso 1 1 calc GR . . . .
H82C H 1.044370 0.898973 1.223083 0.128 Uiso 1 1 calc GR . . . .
C59 C 1.2052(3) 1.0765(2) 1.1981(2) 0.0739(9) Uani 1 1 d . . . . .
C5 C -0.5772(3) -0.2421(2) 0.1476(3) 0.0794(10) Uani 1 1 d . . . . .
C48 C 1.3413(3) 1.0490(2) 1.1257(3) 0.0759(9) Uani 1 1 d . . . . .
C66 C 1.2503(3) 0.8005(3) 0.9432(3) 0.0847(10) Uani 1 1 d . . . . .
C21 C -0.3088(3) -0.2086(3) 0.2088(3) 0.0825(10) Uani 1 1 d . . . . .
C74 C 0.3974(3) 0.4812(3) 0.7900(3) 0.0827(10) Uani 1 1 d D . . . .
C62 C 1.1489(3) 0.8693(3) 0.8537(3) 0.0872(10) Uani 1 1 d . . . . .
C8 C -0.7222(3) -0.2032(3) 0.1861(3) 0.0855(11) Uani 1 1 d . . . . .
C6 C -0.6787(3) -0.3077(3) 0.1023(3) 0.0889(11) Uani 1 1 d . . . . .
C53 C 1.3733(3) 1.1344(2) 1.1994(3) 0.0844(10) Uani 1 1 d . . . . .
C41 C 0.8805(3) 0.6129(3) 0.8256(3) 0.0839(11) Uani 1 1 d . . . . .
C68 C 0.3733(3) 0.5085(2) 0.6412(3) 0.0853(11) Uani 1 1 d D . . . .
C42 C 0.9756(3) 0.6898(2) 0.8719(3) 0.0816(10) Uani 1 1 d . . . . .
C54 C 1.3033(3) 1.1502(2) 1.2314(3) 0.0857(10) Uani 1 1 d . . . . .
C14 C -0.4453(3) 0.1053(3) 0.4398(3) 0.0895(11) Uani 1 1 d . . . . .
C7 C -0.7520(3) -0.2880(3) 0.1200(3) 0.0926(12) Uani 1 1 d . . . . .
C58 C 1.1417(4) 1.0925(3) 1.2343(3) 0.0907(11) Uani 1 1 d . . . . .
C83 C 0.8988(3) 0.9139(3) 1.0493(3) 0.0884(11) Uani 1 1 d . . . . .
H83A H 0.919770 0.961511 1.108286 0.133 Uiso 1 1 calc GR . . . .
H83B H 0.826016 0.871621 1.019055 0.133 Uiso 1 1 calc GR . . . .
H83C H 0.906878 0.941994 1.007306 0.133 Uiso 1 1 calc GR . . . .
C80 C -0.1754(3) 0.1413(3) 0.5786(3) 0.0898(11) Uani 1 1 d . . . . .
H80A H -0.227014 0.156066 0.588882 0.135 Uiso 1 1 calc GR . . . .
H80B H -0.105514 0.186323 0.629683 0.135 Uiso 1 1 calc GR . . . .
H80C H -0.183172 0.080449 0.577415 0.135 Uiso 1 1 calc GR . . . .
C11 C -0.6543(3) -0.0227(3) 0.3352(3) 0.0879(11) Uani 1 1 d . . . . .
C17 C -0.3795(4) -0.1355(3) 0.1057(3) 0.0919(11) Uani 1 1 d . . . . .
C49 C 1.4112(3) 1.0354(3) 1.0984(4) 0.0918(12) Uani 1 1 d . . . . .
C81 C -0.2018(3) 0.2353(3) 0.4630(3) 0.0905(11) Uani 1 1 d . . . . .
H81A H -0.221391 0.227291 0.398383 0.136 Uiso 1 1 calc GR . . . .
H81B H -0.134531 0.287732 0.507200 0.136 Uiso 1 1 calc GR . . . .
H81C H -0.254576 0.245764 0.474342 0.136 Uiso 1 1 calc GR . . . .
C65 C 1.2560(4) 0.7579(3) 0.8650(4) 0.1013(14) Uani 1 1 d . . . . .
C12 C -0.6226(3) 0.0605(4) 0.4046(3) 0.1031(14) Uani 1 1 d . . . . .
C64 C 1.2089(4) 0.7715(3) 0.7824(4) 0.1042(14) Uani 1 1 d . . . . .
B2 B 0.9722(3) 0.8582(2) 1.0718(3) 0.0662(9) Uani 1 1 d . . . . .
B1 B -0.1931(3) 0.1430(3) 0.4780(3) 0.0682(9) Uani 1 1 d . . . . .
C20 C -0.3084(4) -0.2681(3) 0.1360(5) 0.1041(14) Uani 1 1 d . . . . .
C75 C 0.2897(3) 0.4694(3) 0.7757(3) 0.1075(14) Uani 1 1 d D . . . .
H75A H 0.260940 0.500605 0.735183 0.129 Uiso 1 1 calc R . . . .
H75B H 0.242361 0.403706 0.741692 0.129 Uiso 1 1 calc R . . . .
C50 C 1.5122(3) 1.1027(3) 1.1422(4) 0.1124(15) Uani 1 1 d . . . . .
C63 C 1.1562(4) 0.8259(4) 0.7764(4) 0.1068(14) Uani 1 1 d . . . . .
C13 C -0.5185(3) 0.1254(4) 0.4572(3) 0.1050(14) Uani 1 1 d . . . . .
C52 C 1.4775(4) 1.2018(3) 1.2417(4) 0.1082(15) Uani 1 1 d . . . . .
C19 C -0.3447(4) -0.2631(4) 0.0492(5) 0.1153(17) Uani 1 1 d . . . . .
C69 C 0.3774(4) 0.4845(3) 0.5516(3) 0.1037(13) Uani 1 1 d D . . . .
H69A H 0.332463 0.418812 0.512146 0.124 Uiso 1 1 calc R . . . .
H69B H 0.449405 0.494029 0.569894 0.124 Uiso 1 1 calc R . . . .
C18 C -0.3784(5) -0.1966(4) 0.0331(4) 0.1180(17) Uani 1 1 d . . . . .
C57 C 1.1696(5) 1.1777(3) 1.2982(4) 0.1183(16) Uani 1 1 d . . . . .
C55 C 1.3290(5) 1.2371(3) 1.2965(4) 0.1209(18) Uani 1 1 d . . . . .
C51 C 1.5443(4) 1.1866(4) 1.2147(4) 0.1214(18) Uani 1 1 d . . . . .
C56 C 1.2636(5) 1.2506(4) 1.3280(4) 0.136(2) Uani 1 1 d . . . . .
C76 C 0.2907(4) 0.5065(4) 0.8668(4) 0.148(2) Uani 1 1 d D U . . .
H76A H 0.343942 0.570247 0.905120 0.177 Uiso 1 1 calc R . . . .
H76B H 0.309634 0.469850 0.903831 0.177 Uiso 1 1 calc R . . . .
C70 C 0.3440(5) 0.5382(4) 0.4911(4) 0.147(2) Uani 1 1 d D U . . .
H70A H 0.395341 0.602707 0.527030 0.176 Uiso 1 1 calc R . . . .
H70B H 0.346463 0.514183 0.434084 0.176 Uiso 1 1 calc R . . . .
C72 C 0.1465(6) 0.4438(5) 0.4182(5) 0.184(3) Uani 1 1 d D U . . .
H72A H 0.160279 0.414786 0.463874 0.220 Uiso 1 1 calc R . . . .
H72B H 0.139021 0.403301 0.361156 0.220 Uiso 1 1 calc R . . . .
C77 C 0.1824(6) 0.5035(7) 0.8456(7) 0.236(5) Uani 1 1 d D U . . .
H77A H 0.193246 0.559017 0.892425 0.284 Uiso 1 1 calc R . . . .
H77B H 0.144834 0.504356 0.782717 0.284 Uiso 1 1 calc R . . . .
C79 C 0.0126(8) 0.4204(7) 0.8337(12) 0.305(7) Uani 1 1 d D U . . .
H79A H 0.022342 0.452063 0.894617 0.458 Uiso 1 1 calc GR . . . .
H79B H -0.037618 0.356802 0.805787 0.458 Uiso 1 1 calc GR . . . .
H79C H -0.013440 0.450371 0.791662 0.458 Uiso 1 1 calc GR . . . .
C78 C 0.1178(8) 0.4234(8) 0.8479(12) 0.309(6) Uani 1 1 d D U . . .
H78A H 0.157894 0.420401 0.909258 0.371 Uiso 1 1 calc R . . . .
H78B H 0.103735 0.368253 0.798328 0.371 Uiso 1 1 calc R . . . .
C73 C 0.0445(7) 0.4550(9) 0.3920(10) 0.308(7) Uani 1 1 d D U . . .
H73A H -0.014458 0.395003 0.354318 0.463 Uiso 1 1 calc GR . . . .
H73B H 0.036884 0.492849 0.355626 0.463 Uiso 1 1 calc GR . . . .
H73C H 0.046439 0.484432 0.449600 0.463 Uiso 1 1 calc GR . . . .
C71 C 0.2370(5) 0.5350(4) 0.4607(5) 0.152(2) Uani 1 1 d D U . . .
H71A H 0.220181 0.563011 0.414254 0.182 Uiso 1 1 calc R . . . .
H71B H 0.241199 0.574490 0.516299 0.182 Uiso 1 1 calc R . . . .
H26 H 0.042(3) 0.230(2) 0.567(3) 0.079(10) Uiso 1 1 d . . . . .
H35 H 0.601(3) 0.293(3) 0.677(3) 0.086(10) Uiso 1 1 d . . . . .
H8 H -0.777(3) -0.192(2) 0.198(2) 0.071(9) Uiso 1 1 d . . . . .
H45 H 0.780(3) 0.687(2) 0.951(2) 0.070(9) Uiso 1 1 d . . . . .
H38 H 0.615(3) 0.600(3) 0.803(3) 0.098(12) Uiso 1 1 d . . . . .
H24 H 0.062(3) 0.044(3) 0.375(3) 0.092(11) Uiso 1 1 d . . . . .
H33 H 0.185(3) 0.328(2) 0.581(2) 0.072(9) Uiso 1 1 d . . . . .
H29 H 0.217(3) 0.080(2) 0.512(2) 0.080(10) Uiso 1 1 d . . . . .
H23 H -0.124(2) -0.043(2) 0.294(2) 0.059(8) Uiso 1 1 d . . . . .
H11 H -0.726(3) -0.067(2) 0.301(3) 0.080(10) Uiso 1 1 d . . . . .
H50 H 1.558(4) 1.087(3) 1.119(3) 0.112(15) Uiso 1 1 d . . . . .
H5 H -0.527(3) -0.259(3) 0.133(3) 0.089(11) Uiso 1 1 d . . . . .
H30 H 0.411(2) 0.177(2) 0.595(2) 0.063(8) Uiso 1 1 d . . . . .
H14 H -0.376(4) 0.154(3) 0.474(3) 0.107(14) Uiso 1 1 d . . . . .
H49 H 1.397(3) 0.987(3) 1.053(3) 0.085(13) Uiso 1 1 d . . . . .
H7 H -0.823(4) -0.337(3) 0.089(3) 0.116(14) Uiso 1 1 d . . . . .
H42 H 1.026(3) 0.686(3) 0.856(3) 0.089(11) Uiso 1 1 d . . . . .
H66 H 1.284(3) 0.794(2) 1.009(3) 0.081(10) Uiso 1 1 d . . . . .
H12 H -0.677(4) 0.073(3) 0.410(3) 0.113(14) Uiso 1 1 d . . . . .
H41 H 0.871(3) 0.563(2) 0.777(3) 0.080(10) Uiso 1 1 d . . . . .
H36 H 0.772(3) 0.434(2) 0.777(3) 0.090(11) Uiso 1 1 d . . . . .
H6 H -0.702(4) -0.368(3) 0.060(3) 0.115(15) Uiso 1 1 d . . . . .
H62 H 1.115(3) 0.917(3) 0.851(3) 0.116(14) Uiso 1 1 d . . . . .
H21 H -0.287(3) -0.210(3) 0.270(3) 0.089(12) Uiso 1 1 d . . . . .
H13 H -0.495(4) 0.196(4) 0.503(4) 0.137(17) Uiso 1 1 d . . . . .
H58 H 1.080(4) 1.042(3) 1.211(3) 0.122(16) Uiso 1 1 d . . . . .
H17 H -0.405(4) -0.090(4) 0.093(4) 0.15(2) Uiso 1 1 d . . . . .
H51 H 1.616(4) 1.235(4) 1.243(4) 0.134(16) Uiso 1 1 d . . . . .
H74A H 0.420(3) 0.444(2) 0.828(2) 0.076(10) Uiso 1 1 d . . . . .
H74B H 0.446(4) 0.558(3) 0.833(3) 0.119(14) Uiso 1 1 d . . . . .
H68A H 0.300(3) 0.506(2) 0.625(3) 0.090(11) Uiso 1 1 d . . . . .
H68B H 0.418(3) 0.579(3) 0.683(3) 0.094(11) Uiso 1 1 d . . . . .
H55 H 1.400(5) 1.292(4) 1.320(4) 0.16(2) Uiso 1 1 d . . . . .
H19 H -0.333(4) -0.301(3) -0.001(4) 0.132(16) Uiso 1 1 d . . . . .
H65 H 1.299(4) 0.718(4) 0.873(4) 0.140(17) Uiso 1 1 d . . . . .
H57 H 1.114(5) 1.187(4) 1.319(4) 0.16(2) Uiso 1 1 d . . . . .
H20 H -0.284(4) -0.310(4) 0.153(4) 0.126(18) Uiso 1 1 d . . . . .
H63 H 1.116(3) 0.833(3) 0.720(3) 0.104(14) Uiso 1 1 d . . . . .
H52 H 1.499(4) 1.260(4) 1.296(4) 0.137(18) Uiso 1 1 d . . . . .
H56 H 1.276(4) 1.317(4) 1.360(4) 0.132(16) Uiso 1 1 d . . . . .
H64 H 1.226(4) 0.742(4) 0.730(4) 0.151(19) Uiso 1 1 d . . . . .
H18 H -0.403(6) -0.198(5) -0.024(5) 0.19(3) Uiso 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 C1 1.356(4) . ?
N1 C16 1.447(4) . ?
N1 C3 1.402(4) . ?
N4 C46 1.329(4) . ?
N4 C60 1.387(4) . ?
N4 B2 1.654(4) . ?
N3 C61 1.437(4) . ?
N3 C46 1.348(4) . ?
N3 C47 1.405(4) . ?
N2 C1 1.325(4) . ?
N2 C2 1.389(4) . ?
N2 B1 1.653(4) . ?
C31 C30 1.384(4) . ?
C31 C32 1.391(4) . ?
C31 C34 1.471(4) . ?
C30 C29 1.384(4) . ?
C30 H30 0.99(3) . ?
C1 C22 1.451(4) . ?
C28 C25 1.489(4) . ?
C28 C33 1.401(4) . ?
C28 C29 1.403(4) . ?
C32 C33 1.383(4) . ?
C32 C67 1.535(4) . ?
C34 C39 1.379(4) . ?
C34 C35 1.388(4) . ?
C16 C21 1.371(5) . ?
C16 C17 1.356(5) . ?
C61 C66 1.371(5) . ?
C61 C62 1.367(5) . ?
C25 C24 1.392(4) . ?
C25 C26 1.396(4) . ?
C22 C27 1.409(4) . ?
C22 C23 1.390(4) . ?
C3 C2 1.368(4) . ?
C3 C4 1.443(4) . ?
C39 C38 1.394(4) . ?
C39 C67 1.529(4) . ?
C33 H33 0.95(3) . ?
C24 C23 1.382(4) . ?
C24 H24 0.99(4) . ?
C26 C27 1.388(4) . ?
C26 H26 1.00(4) . ?
C46 C43 1.450(4) . ?
C27 B1 1.606(5) . ?
C2 C15 1.432(4) . ?
C29 H29 1.06(3) . ?
C38 C37 1.402(5) . ?
C38 H38 1.00(4) . ?
C47 C60 1.377(4) . ?
C47 C48 1.424(4) . ?
C4 C9 1.410(5) . ?
C4 C5 1.404(5) . ?
C37 C40 1.488(4) . ?
C37 C36 1.395(5) . ?
C60 C59 1.427(5) . ?
C35 C36 1.378(4) . ?
C35 H35 1.08(4) . ?
C23 H23 0.88(3) . ?
C45 C44 1.398(4) . ?
C45 C40 1.382(5) . ?
C45 H45 1.00(3) . ?
C43 C44 1.400(4) . ?
C43 C42 1.390(5) . ?
C44 B2 1.611(5) . ?
C15 C10 1.418(4) . ?
C15 C14 1.395(5) . ?
C67 C74 1.545(4) . ?
C67 C68 1.530(4) . ?
C10 C9 1.473(5) . ?
C10 C11 1.402(5) . ?
C40 C41 1.398(5) . ?
C9 C8 1.411(5) . ?
C36 H36 1.07(4) . ?
C82 H82A 0.9600 . ?
C82 H82B 0.9600 . ?
C82 H82C 0.9600 . ?
C82 B2 1.610(5) . ?
C59 C54 1.421(5) . ?
C59 C58 1.405(6) . ?
C5 C6 1.365(5) . ?
C5 H5 0.99(4) . ?
C48 C53 1.421(5) . ?
C48 C49 1.390(6) . ?
C66 C65 1.390(6) . ?
C66 H66 1.05(4) . ?
C21 C20 1.378(6) . ?
C21 H21 0.94(4) . ?
C74 C75 1.521(4) . ?
C74 H74A 1.00(3) . ?
C74 H74B 1.12(5) . ?
C62 C63 1.396(6) . ?
C62 H62 1.04(4) . ?
C8 C7 1.364(6) . ?
C8 H8 0.99(3) . ?
C6 C7 1.382(6) . ?
C6 H6 0.94(5) . ?
C53 C54 1.452(6) . ?
C53 C52 1.412(5) . ?
C41 C42 1.378(5) . ?
C41 H41 0.95(4) . ?
C68 C69 1.500(5) . ?
C68 H68A 1.03(4) . ?
C68 H68B 1.04(4) . ?
C42 H42 0.93(4) . ?
C54 C55 1.401(6) . ?
C14 C13 1.378(5) . ?
C14 H14 0.95(4) . ?
C7 H7 0.98(5) . ?
C58 C57 1.361(6) . ?
C58 H58 0.92(5) . ?
C83 H83A 0.9600 . ?
C83 H83B 0.9600 . ?
C83 H83C 0.9600 . ?
C83 B2 1.609(5) . ?
C80 H80A 0.9600 . ?
C80 H80B 0.9600 . ?
C80 H80C 0.9600 . ?
C80 B1 1.604(6) . ?
C11 C12 1.362(6) . ?
C11 H11 0.94(4) . ?
C17 C18 1.396(7) . ?
C17 H17 0.95(6) . ?
C49 C50 1.372(5) . ?
C49 H49 0.85(4) . ?
C81 H81A 0.9600 . ?
C81 H81B 0.9600 . ?
C81 H81C 0.9600 . ?
C81 B1 1.610(5) . ?
C65 C64 1.368(7) . ?
C65 H65 1.04(5) . ?
C12 C13 1.380(6) . ?
C12 H12 0.96(5) . ?
C64 C63 1.346(7) . ?
C64 H64 1.07(6) . ?
C20 C19 1.354(8) . ?
C20 H20 0.90(5) . ?
C75 H75A 0.9700 . ?
C75 H75B 0.9700 . ?
C75 C76 1.506(5) . ?
C50 C51 1.395(7) . ?
C50 H50 1.00(5) . ?
C63 H63 0.94(4) . ?
C13 H13 1.08(5) . ?
C52 C51 1.348(7) . ?
C52 H52 1.01(5) . ?
C19 C18 1.354(8) . ?
C19 H19 1.04(5) . ?
C69 H69A 0.9700 . ?
C69 H69B 0.9700 . ?
C69 C70 1.507(5) . ?
C18 H18 0.87(7) . ?
C57 C56 1.390(7) . ?
C57 H57 1.08(6) . ?
C55 C56 1.369(8) . ?
C55 H55 1.04(6) . ?
C51 H51 0.99(5) . ?
C56 H56 1.02(5) . ?
C76 H76A 0.9700 . ?
C76 H76B 0.9700 . ?
C76 C77 1.531(6) . ?
C70 H70A 0.9700 . ?
C70 H70B 0.9700 . ?
C70 C71 1.482(6) . ?
C72 H72A 0.9700 . ?
C72 H72B 0.9700 . ?
C72 C73 1.514(7) . ?
C72 C71 1.483(6) . ?
C77 H77A 0.9700 . ?
C77 H77B 0.9700 . ?
C77 C78 1.433(7) . ?
C79 H79A 0.9600 . ?
C79 H79B 0.9600 . ?
C79 H79C 0.9600 . ?
C79 C78 1.518(7) . ?
C78 H78A 0.9700 . ?
C78 H78B 0.9700 . ?
C73 H73A 0.9600 . ?
C73 H73B 0.9600 . ?
C73 H73C 0.9600 . ?
C71 H71A 0.9700 . ?
C71 H71B 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 N1 C16 124.8(2) . . ?
C1 N1 C3 106.5(2) . . ?
C3 N1 C16 128.1(2) . . ?
C46 N4 C60 106.7(3) . . ?
C46 N4 B2 110.0(2) . . ?
C60 N4 B2 143.2(3) . . ?
C46 N3 C61 122.7(3) . . ?
C46 N3 C47 107.0(3) . . ?
C47 N3 C61 128.9(2) . . ?
C1 N2 C2 107.0(2) . . ?
C1 N2 B1 110.5(2) . . ?
C2 N2 B1 142.4(3) . . ?
C30 C31 C32 120.9(3) . . ?
C30 C31 C34 130.8(3) . . ?
C32 C31 C34 108.3(2) . . ?
C31 C30 C29 119.1(3) . . ?
C31 C30 H30 115.3(18) . . ?
C29 C30 H30 125.5(18) . . ?
N1 C1 C22 134.1(3) . . ?
N2 C1 N1 111.2(3) . . ?
N2 C1 C22 114.6(3) . . ?
C33 C28 C25 121.2(3) . . ?
C33 C28 C29 118.2(3) . . ?
C29 C28 C25 120.5(3) . . ?
C31 C32 C67 111.1(2) . . ?
C33 C32 C31 119.5(3) . . ?
C33 C32 C67 129.3(3) . . ?
C39 C34 C31 108.6(3) . . ?
C39 C34 C35 121.2(3) . . ?
C35 C34 C31 130.2(3) . . ?
C21 C16 N1 119.6(3) . . ?
C17 C16 N1 119.0(3) . . ?
C17 C16 C21 121.3(4) . . ?
C66 C61 N3 120.5(3) . . ?
C62 C61 N3 118.7(3) . . ?
C62 C61 C66 120.7(4) . . ?
C24 C25 C28 120.6(3) . . ?
C24 C25 C26 118.7(3) . . ?
C26 C25 C28 120.7(3) . . ?
C27 C22 C1 106.4(3) . . ?
C23 C22 C1 131.6(3) . . ?
C23 C22 C27 122.0(3) . . ?
N1 C3 C4 129.6(3) . . ?
C2 C3 N1 106.7(2) . . ?
C2 C3 C4 123.4(3) . . ?
C34 C39 C38 119.8(3) . . ?
C34 C39 C67 111.7(2) . . ?
C38 C39 C67 128.5(3) . . ?
C28 C33 H33 122(2) . . ?
C32 C33 C28 120.8(3) . . ?
C32 C33 H33 118(2) . . ?
C25 C24 H24 118(2) . . ?
C23 C24 C25 121.3(3) . . ?
C23 C24 H24 121(2) . . ?
C25 C26 H26 115(2) . . ?
C27 C26 C25 122.0(3) . . ?
C27 C26 H26 123(2) . . ?
N4 C46 N3 111.5(3) . . ?
N4 C46 C43 114.8(3) . . ?
N3 C46 C43 133.7(3) . . ?
C22 C27 B1 113.2(3) . . ?
C26 C27 C22 117.2(3) . . ?
C26 C27 B1 129.5(3) . . ?
N2 C2 C15 129.9(3) . . ?
C3 C2 N2 108.5(3) . . ?
C3 C2 C15 121.6(3) . . ?
C30 C29 C28 121.3(3) . . ?
C30 C29 H29 119.5(18) . . ?
C28 C29 H29 118.6(18) . . ?
C39 C38 C37 119.8(3) . . ?
C39 C38 H38 123(2) . . ?
C37 C38 H38 117(2) . . ?
N3 C47 C48 130.4(3) . . ?
C60 C47 N3 106.1(2) . . ?
C60 C47 C48 123.5(3) . . ?
C9 C4 C3 116.2(3) . . ?
C5 C4 C3 124.8(3) . . ?
C5 C4 C9 119.0(3) . . ?
C38 C37 C40 120.9(3) . . ?
C36 C37 C38 118.8(3) . . ?
C36 C37 C40 120.3(3) . . ?
N4 C60 C59 129.2(3) . . ?
C47 C60 N4 108.7(3) . . ?
C47 C60 C59 121.8(3) . . ?
C34 C35 H35 120.8(19) . . ?
C36 C35 C34 118.9(3) . . ?
C36 C35 H35 120.0(19) . . ?
C22 C23 H23 118(2) . . ?
C24 C23 C22 118.8(3) . . ?
C24 C23 H23 123(2) . . ?
C44 C45 H45 115.7(19) . . ?
C40 C45 C44 122.3(3) . . ?
C40 C45 H45 121.9(19) . . ?
C44 C43 C46 106.8(3) . . ?
C42 C43 C46 130.0(3) . . ?
C42 C43 C44 123.3(3) . . ?
C45 C44 C43 116.3(3) . . ?
C45 C44 B2 130.7(3) . . ?
C43 C44 B2 113.0(3) . . ?
C10 C15 C2 117.2(3) . . ?
C14 C15 C2 122.4(3) . . ?
C14 C15 C10 120.3(3) . . ?
C32 C67 C74 112.1(3) . . ?
C39 C67 C32 100.1(2) . . ?
C39 C67 C74 109.0(3) . . ?
C39 C67 C68 111.3(3) . . ?
C68 C67 C32 112.7(3) . . ?
C68 C67 C74 111.0(3) . . ?
C15 C10 C9 120.7(3) . . ?
C11 C10 C15 117.0(3) . . ?
C11 C10 C9 122.3(3) . . ?
C45 C40 C37 122.0(3) . . ?
C45 C40 C41 118.8(3) . . ?
C41 C40 C37 119.2(3) . . ?
C4 C9 C10 120.7(3) . . ?
C4 C9 C8 118.3(3) . . ?
C8 C9 C10 121.0(3) . . ?
C37 C36 H36 117(2) . . ?
C35 C36 C37 121.4(3) . . ?
C35 C36 H36 122(2) . . ?
H82A C82 H82B 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
B2 C82 H82A 109.5 . . ?
B2 C82 H82B 109.5 . . ?
B2 C82 H82C 109.5 . . ?
C54 C59 C60 116.4(3) . . ?
C58 C59 C60 124.1(3) . . ?
C58 C59 C54 119.4(3) . . ?
C4 C5 H5 121(2) . . ?
C6 C5 C4 120.6(4) . . ?
C6 C5 H5 118(2) . . ?
C53 C48 C47 115.3(3) . . ?
C49 C48 C47 124.7(3) . . ?
C49 C48 C53 120.0(3) . . ?
C61 C66 C65 119.2(4) . . ?
C61 C66 H66 115.3(19) . . ?
C65 C66 H66 125.5(19) . . ?
C16 C21 C20 118.1(5) . . ?
C16 C21 H21 117(2) . . ?
C20 C21 H21 125(2) . . ?
C67 C74 H74A 110(2) . . ?
C67 C74 H74B 111(2) . . ?
C75 C74 C67 117.2(3) . . ?
C75 C74 H74A 104(2) . . ?
C75 C74 H74B 102(2) . . ?
H74A C74 H74B 113(3) . . ?
C61 C62 C63 118.9(4) . . ?
C61 C62 H62 120(2) . . ?
C63 C62 H62 121(2) . . ?
C9 C8 H8 121(2) . . ?
C7 C8 C9 121.2(4) . . ?
C7 C8 H8 117.4(19) . . ?
C5 C6 C7 120.9(4) . . ?
C5 C6 H6 123(3) . . ?
C7 C6 H6 116(3) . . ?
C48 C53 C54 121.5(3) . . ?
C52 C53 C48 116.6(4) . . ?
C52 C53 C54 121.8(4) . . ?
C40 C41 H41 124(2) . . ?
C42 C41 C40 121.5(3) . . ?
C42 C41 H41 115(2) . . ?
C67 C68 H68A 110(2) . . ?
C67 C68 H68B 112(2) . . ?
C69 C68 C67 115.3(3) . . ?
C69 C68 H68A 110(2) . . ?
C69 C68 H68B 110(2) . . ?
H68A C68 H68B 99(3) . . ?
C43 C42 H42 124(2) . . ?
C41 C42 C43 117.8(3) . . ?
C41 C42 H42 118(2) . . ?
C59 C54 C53 120.6(3) . . ?
C55 C54 C59 117.2(4) . . ?
C55 C54 C53 122.2(4) . . ?
C15 C14 H14 122(3) . . ?
C13 C14 C15 120.4(4) . . ?
C13 C14 H14 117(3) . . ?
C8 C7 C6 119.9(4) . . ?
C8 C7 H7 120(3) . . ?
C6 C7 H7 120(3) . . ?
C59 C58 H58 116(3) . . ?
C57 C58 C59 121.8(5) . . ?
C57 C58 H58 122(3) . . ?
H83A C83 H83B 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
B2 C83 H83A 109.5 . . ?
B2 C83 H83B 109.5 . . ?
B2 C83 H83C 109.5 . . ?
H80A C80 H80B 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
B1 C80 H80A 109.5 . . ?
B1 C80 H80B 109.5 . . ?
B1 C80 H80C 109.5 . . ?
C10 C11 H11 119(2) . . ?
C12 C11 C10 121.7(4) . . ?
C12 C11 H11 119(2) . . ?
C16 C17 C18 119.5(5) . . ?
C16 C17 H17 122(4) . . ?
C18 C17 H17 119(4) . . ?
C48 C49 H49 125(3) . . ?
C50 C49 C48 121.4(5) . . ?
C50 C49 H49 113(3) . . ?
H81A C81 H81B 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
B1 C81 H81A 109.5 . . ?
B1 C81 H81B 109.5 . . ?
B1 C81 H81C 109.5 . . ?
C66 C65 H65 118(3) . . ?
C64 C65 C66 120.4(4) . . ?
C64 C65 H65 122(3) . . ?
C11 C12 C13 121.0(4) . . ?
C11 C12 H12 116(3) . . ?
C13 C12 H12 122(3) . . ?
C65 C64 H64 114(3) . . ?
C63 C64 C65 120.0(5) . . ?
C63 C64 H64 126(3) . . ?
C44 B2 N4 95.3(2) . . ?
C82 B2 N4 108.8(3) . . ?
C82 B2 C44 112.1(3) . . ?
C83 B2 N4 111.8(3) . . ?
C83 B2 C44 112.4(3) . . ?
C83 B2 C82 114.7(3) . . ?
C27 B1 N2 95.2(2) . . ?
C27 B1 C81 110.8(3) . . ?
C80 B1 N2 111.0(3) . . ?
C80 B1 C27 112.6(3) . . ?
C80 B1 C81 114.9(3) . . ?
C81 B1 N2 110.8(3) . . ?
C21 C20 H20 112(3) . . ?
C19 C20 C21 121.2(5) . . ?
C19 C20 H20 127(3) . . ?
C74 C75 H75A 108.6 . . ?
C74 C75 H75B 108.6 . . ?
H75A C75 H75B 107.5 . . ?
C76 C75 C74 114.9(4) . . ?
C76 C75 H75A 108.6 . . ?
C76 C75 H75B 108.6 . . ?
C49 C50 C51 119.0(5) . . ?
C49 C50 H50 116(3) . . ?
C51 C50 H50 125(3) . . ?
C62 C63 H63 114(3) . . ?
C64 C63 C62 120.9(5) . . ?
C64 C63 H63 125(3) . . ?
C14 C13 C12 119.5(4) . . ?
C14 C13 H13 118(3) . . ?
C12 C13 H13 122(3) . . ?
C53 C52 H52 115(3) . . ?
C51 C52 C53 122.3(5) . . ?
C51 C52 H52 123(3) . . ?
C20 C19 C18 120.5(5) . . ?
C20 C19 H19 120(3) . . ?
C18 C19 H19 118(3) . . ?
C68 C69 H69A 108.2 . . ?
C68 C69 H69B 108.2 . . ?
C68 C69 C70 116.4(4) . . ?
H69A C69 H69B 107.4 . . ?
C70 C69 H69A 108.2 . . ?
C70 C69 H69B 108.2 . . ?
C17 C18 H18 124(5) . . ?
C19 C18 C17 119.3(6) . . ?
C19 C18 H18 117(5) . . ?
C58 C57 C56 118.8(5) . . ?
C58 C57 H57 118(3) . . ?
C56 C57 H57 123(3) . . ?
C54 C55 H55 118(3) . . ?
C56 C55 C54 121.7(5) . . ?
C56 C55 H55 120(3) . . ?
C50 C51 H51 118(3) . . ?
C52 C51 C50 120.7(4) . . ?
C52 C51 H51 121(3) . . ?
C57 C56 H56 120(3) . . ?
C55 C56 C57 121.0(5) . . ?
C55 C56 H56 117(3) . . ?
C75 C76 H76A 109.3 . . ?
C75 C76 H76B 109.3 . . ?
C75 C76 C77 111.4(5) . . ?
H76A C76 H76B 108.0 . . ?
C77 C76 H76A 109.3 . . ?
C77 C76 H76B 109.3 . . ?
C69 C70 H70A 108.4 . . ?
C69 C70 H70B 108.4 . . ?
H70A C70 H70B 107.5 . . ?
C71 C70 C69 115.4(5) . . ?
C71 C70 H70A 108.4 . . ?
C71 C70 H70B 108.4 . . ?
H72A C72 H72B 108.0 . . ?
C73 C72 H72A 109.4 . . ?
C73 C72 H72B 109.4 . . ?
C71 C72 H72A 109.4 . . ?
C71 C72 H72B 109.4 . . ?
C71 C72 C73 111.0(8) . . ?
C76 C77 H77A 108.8 . . ?
C76 C77 H77B 108.8 . . ?
H77A C77 H77B 107.7 . . ?
C78 C77 C76 113.7(8) . . ?
C78 C77 H77A 108.8 . . ?
C78 C77 H77B 108.8 . . ?
H79A C79 H79B 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C78 C79 H79A 109.5 . . ?
C78 C79 H79B 109.5 . . ?
C78 C79 H79C 109.5 . . ?
C77 C78 C79 115.6(9) . . ?
C77 C78 H78A 108.4 . . ?
C77 C78 H78B 108.4 . . ?
C79 C78 H78A 108.4 . . ?
C79 C78 H78B 108.4 . . ?
H78A C78 H78B 107.4 . . ?
C72 C73 H73A 109.5 . . ?
C72 C73 H73B 109.5 . . ?
C72 C73 H73C 109.5 . . ?
H73A C73 H73B 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C70 C71 C72 119.0(6) . . ?
C70 C71 H71A 107.6 . . ?
C70 C71 H71B 107.6 . . ?
C72 C71 H71A 107.6 . . ?
C72 C71 H71B 107.6 . . ?
H71A C71 H71B 107.0 . . ?

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 C1 C22 C27 -176.7(3) . . . . ?
N1 C1 C22 C23 1.7(6) . . . . ?
N1 C16 C21 C20 178.6(3) . . . . ?
N1 C16 C17 C18 -178.6(4) . . . . ?
N1 C3 C2 N2 -0.8(4) . . . . ?
N1 C3 C2 C15 179.3(3) . . . . ?
N1 C3 C4 C9 179.1(3) . . . . ?
N1 C3 C4 C5 1.8(6) . . . . ?
N4 C46 C43 C44 0.5(4) . . . . ?
N4 C46 C43 C42 -179.3(4) . . . . ?
N4 C60 C59 C54 -175.7(3) . . . . ?
N4 C60 C59 C58 1.8(6) . . . . ?
N3 C61 C66 C65 173.7(3) . . . . ?
N3 C61 C62 C63 -174.0(4) . . . . ?
N3 C46 C43 C44 178.6(4) . . . . ?
N3 C46 C43 C42 -1.1(7) . . . . ?
N3 C47 C60 N4 1.8(3) . . . . ?
N3 C47 C60 C59 -173.1(3) . . . . ?
N3 C47 C48 C53 175.5(3) . . . . ?
N3 C47 C48 C49 -7.4(6) . . . . ?
N2 C1 C22 C27 1.1(4) . . . . ?
N2 C1 C22 C23 179.5(4) . . . . ?
N2 C2 C15 C10 -178.0(3) . . . . ?
N2 C2 C15 C14 4.7(6) . . . . ?
C31 C30 C29 C28 0.3(5) . . . . ?
C31 C32 C33 C28 2.5(5) . . . . ?
C31 C32 C67 C39 2.9(3) . . . . ?
C31 C32 C67 C74 -112.5(3) . . . . ?
C31 C32 C67 C68 121.3(3) . . . . ?
C31 C34 C39 C38 -178.8(3) . . . . ?
C31 C34 C39 C67 0.0(4) . . . . ?
C31 C34 C35 C36 177.9(3) . . . . ?
C30 C31 C32 C33 -4.1(5) . . . . ?
C30 C31 C32 C67 177.5(3) . . . . ?
C30 C31 C34 C39 -178.8(3) . . . . ?
C30 C31 C34 C35 2.3(6) . . . . ?
C1 N1 C16 C21 83.9(4) . . . . ?
C1 N1 C16 C17 -97.5(4) . . . . ?
C1 N1 C3 C2 1.0(3) . . . . ?
C1 N1 C3 C4 -172.6(3) . . . . ?
C1 N2 C2 C3 0.3(4) . . . . ?
C1 N2 C2 C15 -179.8(3) . . . . ?
C1 N2 B1 C27 -0.2(3) . . . . ?
C1 N2 B1 C80 -116.8(3) . . . . ?
C1 N2 B1 C81 114.3(3) . . . . ?
C1 C22 C27 C26 177.9(3) . . . . ?
C1 C22 C27 B1 -1.2(4) . . . . ?
C1 C22 C23 C24 -177.8(3) . . . . ?
C28 C25 C24 C23 179.8(3) . . . . ?
C28 C25 C26 C27 179.9(3) . . . . ?
C32 C31 C30 C29 2.7(5) . . . . ?
C32 C31 C34 C39 2.0(4) . . . . ?
C32 C31 C34 C35 -176.9(4) . . . . ?
C32 C67 C74 C75 -63.1(5) . . . . ?
C32 C67 C68 C69 -54.2(4) . . . . ?
C34 C31 C30 C29 -176.5(3) . . . . ?
C34 C31 C32 C33 175.2(3) . . . . ?
C34 C31 C32 C67 -3.2(4) . . . . ?
C34 C39 C38 C37 0.4(5) . . . . ?
C34 C39 C67 C32 -1.7(4) . . . . ?
C34 C39 C67 C74 116.0(3) . . . . ?
C34 C39 C67 C68 -121.1(3) . . . . ?
C34 C35 C36 C37 1.0(6) . . . . ?
C16 N1 C1 N2 171.1(3) . . . . ?
C16 N1 C1 C22 -11.1(6) . . . . ?
C16 N1 C3 C2 -170.5(3) . . . . ?
C16 N1 C3 C4 15.9(5) . . . . ?
C16 C21 C20 C19 -1.4(7) . . . . ?
C16 C17 C18 C19 1.3(8) . . . . ?
C61 N3 C46 N4 -167.5(3) . . . . ?
C61 N3 C46 C43 14.3(5) . . . . ?
C61 N3 C47 C60 165.2(3) . . . . ?
C61 N3 C47 C48 -16.9(5) . . . . ?
C61 C66 C65 C64 1.0(6) . . . . ?
C61 C62 C63 C64 -0.6(7) . . . . ?
C25 C28 C33 C32 178.6(3) . . . . ?
C25 C28 C29 C30 180.0(3) . . . . ?
C25 C24 C23 C22 -0.1(6) . . . . ?
C25 C26 C27 C22 0.7(5) . . . . ?
C25 C26 C27 B1 179.6(3) . . . . ?
C22 C27 B1 N2 0.9(3) . . . . ?
C22 C27 B1 C80 116.2(3) . . . . ?
C22 C27 B1 C81 -113.7(3) . . . . ?
C3 N1 C1 N2 -0.8(4) . . . . ?
C3 N1 C1 C22 177.1(3) . . . . ?
C3 N1 C16 C21 -106.1(4) . . . . ?
C3 N1 C16 C17 72.6(4) . . . . ?
C3 C2 C15 C10 1.9(5) . . . . ?
C3 C2 C15 C14 -175.4(3) . . . . ?
C3 C4 C9 C10 -1.9(5) . . . . ?
C3 C4 C9 C8 179.9(3) . . . . ?
C3 C4 C5 C6 177.8(3) . . . . ?
C39 C34 C35 C36 -0.9(5) . . . . ?
C39 C38 C37 C40 178.6(3) . . . . ?
C39 C38 C37 C36 -0.4(5) . . . . ?
C39 C67 C74 C75 -173.0(3) . . . . ?
C39 C67 C68 C69 57.4(4) . . . . ?
C33 C28 C25 C24 150.7(3) . . . . ?
C33 C28 C25 C26 -29.7(5) . . . . ?
C33 C28 C29 C30 -1.9(5) . . . . ?
C33 C32 C67 C39 -175.2(3) . . . . ?
C33 C32 C67 C74 69.3(4) . . . . ?
C33 C32 C67 C68 -56.8(5) . . . . ?
C24 C25 C26 C27 -0.4(5) . . . . ?
C26 C25 C24 C23 0.1(5) . . . . ?
C26 C27 B1 N2 -178.1(3) . . . . ?
C26 C27 B1 C80 -62.8(5) . . . . ?
C26 C27 B1 C81 67.4(5) . . . . ?
C46 N4 C60 C47 -2.0(3) . . . . ?
C46 N4 C60 C59 172.4(3) . . . . ?
C46 N4 B2 C44 -1.5(3) . . . . ?
C46 N4 B2 C82 114.1(3) . . . . ?
C46 N4 B2 C83 -118.2(3) . . . . ?
C46 N3 C61 C66 -99.4(4) . . . . ?
C46 N3 C61 C62 75.8(4) . . . . ?
C46 N3 C47 C60 -0.9(3) . . . . ?
C46 N3 C47 C48 177.0(3) . . . . ?
C46 C43 C44 C45 178.2(3) . . . . ?
C46 C43 C44 B2 -1.6(4) . . . . ?
C46 C43 C42 C41 -178.8(4) . . . . ?
C27 C22 C23 C24 0.4(5) . . . . ?
C2 N2 C1 N1 0.3(4) . . . . ?
C2 N2 C1 C22 -178.0(3) . . . . ?
C2 N2 B1 C27 175.9(4) . . . . ?
C2 N2 B1 C80 59.3(5) . . . . ?
C2 N2 B1 C81 -69.5(5) . . . . ?
C2 C3 C4 C9 6.4(5) . . . . ?
C2 C3 C4 C5 -170.8(3) . . . . ?
C2 C15 C10 C9 2.5(5) . . . . ?
C2 C15 C10 C11 -178.7(3) . . . . ?
C2 C15 C14 C13 176.9(4) . . . . ?
C29 C28 C25 C24 -31.2(5) . . . . ?
C29 C28 C25 C26 148.4(3) . . . . ?
C29 C28 C33 C32 0.4(5) . . . . ?
C38 C39 C67 C32 177.0(3) . . . . ?
C38 C39 C67 C74 -65.3(4) . . . . ?
C38 C39 C67 C68 57.6(4) . . . . ?
C38 C37 C40 C45 36.8(5) . . . . ?
C38 C37 C40 C41 -143.0(4) . . . . ?
C38 C37 C36 C35 -0.3(6) . . . . ?
C47 N3 C61 C66 96.4(4) . . . . ?
C47 N3 C61 C62 -88.4(4) . . . . ?
C47 N3 C46 N4 -0.3(4) . . . . ?
C47 N3 C46 C43 -178.5(3) . . . . ?
C47 C60 C59 C54 -2.0(5) . . . . ?
C47 C60 C59 C58 175.5(4) . . . . ?
C47 C48 C53 C54 -1.2(5) . . . . ?
C47 C48 C53 C52 176.9(3) . . . . ?
C47 C48 C49 C50 -176.1(4) . . . . ?
C4 C3 C2 N2 173.3(3) . . . . ?
C4 C3 C2 C15 -6.6(5) . . . . ?
C4 C9 C8 C7 2.4(6) . . . . ?
C4 C5 C6 C7 2.0(6) . . . . ?
C37 C40 C41 C42 177.8(4) . . . . ?
C60 N4 C46 N3 1.4(4) . . . . ?
C60 N4 C46 C43 180.0(3) . . . . ?
C60 N4 B2 C44 179.8(4) . . . . ?
C60 N4 B2 C82 -64.7(5) . . . . ?
C60 N4 B2 C83 63.0(5) . . . . ?
C60 C47 C48 C53 -7.0(5) . . . . ?
C60 C47 C48 C49 170.1(4) . . . . ?
C60 C59 C54 C53 -5.9(5) . . . . ?
C60 C59 C54 C55 174.7(4) . . . . ?
C60 C59 C58 C57 -175.0(4) . . . . ?
C35 C34 C39 C38 0.2(5) . . . . ?
C35 C34 C39 C67 179.0(3) . . . . ?
C23 C22 C27 C26 -0.7(5) . . . . ?
C23 C22 C27 B1 -179.8(3) . . . . ?
C45 C44 B2 N4 -178.0(3) . . . . ?
C45 C44 B2 C82 69.3(4) . . . . ?
C45 C44 B2 C83 -61.7(5) . . . . ?
C45 C40 C41 C42 -1.9(6) . . . . ?
C43 C44 B2 N4 1.8(3) . . . . ?
C43 C44 B2 C82 -110.9(3) . . . . ?
C43 C44 B2 C83 118.0(3) . . . . ?
C44 C45 C40 C37 -178.4(3) . . . . ?
C44 C45 C40 C41 1.3(6) . . . . ?
C44 C43 C42 C41 1.5(6) . . . . ?
C15 C10 C9 C4 -2.4(5) . . . . ?
C15 C10 C9 C8 175.8(3) . . . . ?
C15 C10 C11 C12 2.2(6) . . . . ?
C15 C14 C13 C12 1.3(7) . . . . ?
C67 C32 C33 C28 -179.5(3) . . . . ?
C67 C39 C38 C37 -178.1(3) . . . . ?
C67 C74 C75 C76 -176.4(4) . . . . ?
C67 C68 C69 C70 177.2(4) . . . . ?
C10 C15 C14 C13 -0.3(6) . . . . ?
C10 C9 C8 C7 -175.9(4) . . . . ?
C10 C11 C12 C13 -1.3(7) . . . . ?
C40 C37 C36 C35 -179.3(3) . . . . ?
C40 C45 C44 C43 0.5(5) . . . . ?
C40 C45 C44 B2 -179.7(3) . . . . ?
C40 C41 C42 C43 0.5(6) . . . . ?
C9 C4 C5 C6 0.6(5) . . . . ?
C9 C10 C11 C12 -179.0(4) . . . . ?
C9 C8 C7 C6 0.2(6) . . . . ?
C36 C37 C40 C45 -144.3(4) . . . . ?
C36 C37 C40 C41 36.0(5) . . . . ?
C59 C54 C55 C56 0.9(8) . . . . ?
C59 C58 C57 C56 0.0(8) . . . . ?
C5 C4 C9 C10 175.5(3) . . . . ?
C5 C4 C9 C8 -2.7(5) . . . . ?
C5 C6 C7 C8 -2.4(7) . . . . ?
C48 C47 C60 N4 -176.3(3) . . . . ?
C48 C47 C60 C59 8.9(5) . . . . ?
C48 C53 C54 C59 7.7(6) . . . . ?
C48 C53 C54 C55 -173.0(4) . . . . ?
C48 C53 C52 C51 -0.4(7) . . . . ?
C48 C49 C50 C51 -0.7(8) . . . . ?
C66 C61 C62 C63 1.2(6) . . . . ?
C66 C65 C64 C63 -0.4(7) . . . . ?
C21 C16 C17 C18 0.0(6) . . . . ?
C21 C20 C19 C18 2.8(8) . . . . ?
C74 C67 C68 C69 179.1(3) . . . . ?
C74 C75 C76 C77 172.6(6) . . . . ?
C62 C61 C66 C65 -1.4(5) . . . . ?
C53 C48 C49 C50 0.9(7) . . . . ?
C53 C54 C55 C56 -178.4(5) . . . . ?
C53 C52 C51 C50 0.6(9) . . . . ?
C68 C67 C74 C75 63.9(4) . . . . ?
C68 C69 C70 C71 -55.2(7) . . . . ?
C42 C43 C44 C45 -2.0(5) . . . . ?
C42 C43 C44 B2 178.2(3) . . . . ?
C54 C59 C58 C57 2.5(7) . . . . ?
C54 C53 C52 C51 177.7(5) . . . . ?
C54 C55 C56 C57 1.6(10) . . . . ?
C14 C15 C10 C9 179.8(3) . . . . ?
C14 C15 C10 C11 -1.4(5) . . . . ?
C58 C59 C54 C53 176.5(4) . . . . ?
C58 C59 C54 C55 -2.9(6) . . . . ?
C58 C57 C56 C55 -2.0(10) . . . . ?
C11 C10 C9 C4 178.8(3) . . . . ?
C11 C10 C9 C8 -2.9(5) . . . . ?
C11 C12 C13 C14 -0.5(8) . . . . ?
C17 C16 C21 C20 0.0(6) . . . . ?
C49 C48 C53 C54 -178.5(4) . . . . ?
C49 C48 C53 C52 -0.3(6) . . . . ?
C49 C50 C51 C52 0.0(9) . . . . ?
C65 C64 C63 C62 0.2(8) . . . . ?
B2 N4 C46 N3 -177.8(3) . . . . ?
B2 N4 C46 C43 0.8(4) . . . . ?
B2 N4 C60 C47 176.8(4) . . . . ?
B2 N4 C60 C59 -8.9(6) . . . . ?
B1 N2 C1 N1 177.8(3) . . . . ?
B1 N2 C1 C22 -0.5(4) . . . . ?
B1 N2 C2 C3 -175.9(4) . . . . ?
B1 N2 C2 C15 4.0(7) . . . . ?
C20 C19 C18 C17 -2.7(8) . . . . ?
C75 C76 C77 C78 97.0(11) . . . . ?
C52 C53 C54 C59 -170.4(4) . . . . ?
C52 C53 C54 C55 8.9(7) . . . . ?
C69 C70 C71 C72 -48.4(9) . . . . ?
C76 C77 C78 C79 176.2(10) . . . . ?
C73 C72 C71 C70 179.9(8) . . . . ?

_shelx_SHELXL_version_number     2016/4
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.231
_oxdiff_exptl_absorpt_empirical_full_min 0.485
####################################################################### 
# 
# 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_try
_database_code_depnum_ccdc_archive 'CCDC 1945662'
loop_
_audit_author_name
_audit_author_address
'Krishnan Venkatasubbaiah'
;National Institute of Science Education and Research (NISER)
India
;
_audit_update_record             
;
2019-08-06 deposited with the CCDC.	2020-05-11 downloaded from the CCDC.
;
_audit_creation_date             2017-03-17
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C70 H68 B2 N4'
_chemical_formula_sum            'C70 H68 B2 N4'
_chemical_formula_weight         986.90
_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      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
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                   16.7657(16)
_cell_length_b                   17.7131(16)
_cell_length_c                   38.891(3)
_cell_angle_alpha                90
_cell_angle_beta                 95.378(7)
_cell_angle_gamma                90
_cell_volume                     11498.7(18)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    7447
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      22.08
_cell_measurement_theta_min      2.36
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.065
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6883
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0813 before and 0.0704 after correction.
The Ratio of minimum to maximum transmission is 0.9230.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.140
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             4208
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0593
_diffrn_reflns_av_unetI/netI     0.0809
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -52
_diffrn_reflns_number            28794
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.478
_diffrn_reflns_theta_min         1.676
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.992
_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_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8399
_reflns_number_total             14456
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.958
_refine_diff_density_min         -0.614
_refine_diff_density_rms         0.055
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.107
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     691
_refine_ls_number_reflns         14456
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1209
_refine_ls_R_factor_gt           0.0731
_refine_ls_restrained_S_all      1.107
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1124P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2060
_refine_ls_wR_factor_ref         0.2287
_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:
 C65(H65A,H65B), C63(H63A,H63B), C62(H62A,H62B), C22(H22A,H22B), C23(H23A,
 H23B), C24(H24A,H24B), C25(H25A,H25B), C26(H26A,H26B), C66(H66A,H66B),
 C64(H64A,H64B)
2.b Aromatic/amide H refined with riding coordinates:
 C58(H58), C57(H57), C37(H37), C36(H36), C30(H30), C21(H21), C20(H20), C4(H4),
 C5(H5), C6(H6), C7(H7), C13(H13), C12(H12), C11(H11), C10(H10), C32(H32),
 C33(H33), C60(H60), C61(H61), C53(H53), C52(H52), C51(H51), C50(H50), C47(H47),
  C46(H46), C45(H45), C44(H44), C40(H40), C17(H17), C18(H18)
2.c Idealised Me refined as rotating group:
 C67(H67A,H67B,H67C), C27(H27A,H27B,H27C), C71(H71A,H71B,H71C), C70(H70A,H70B,
 H70C), C68(H68A,H68B,H68C), C69(H69A,H69B,H69C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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
N3 N 0.87563(11) 0.54732(9) 0.23065(4) 0.0300(4) Uani 1 1 d . . . . .
N1 N 0.85984(10) 1.00689(9) -0.00056(4) 0.0291(4) Uani 1 1 d . . . . .
N2 N 0.83941(11) 1.05466(9) 0.05050(5) 0.0301(4) Uani 1 1 d . . . . .
N4 N 0.91114(11) 0.50833(9) 0.18011(4) 0.0305(4) Uani 1 1 d . . . . .
C67 C 0.8707(3) 1.0881(2) 0.32636(11) 0.1100(16) Uani 1 1 d . . . . .
H67A H 0.895281 1.089384 0.305044 0.165 Uiso 1 1 calc GR . . . .
H67B H 0.900884 1.119041 0.343174 0.165 Uiso 1 1 calc GR . . . .
H67C H 0.816905 1.107034 0.322582 0.165 Uiso 1 1 calc GR . . . .
C65 C 0.7973(3) 0.9854(3) 0.32702(15) 0.144(2) Uani 1 1 d . . . . .
H65A H 0.794829 0.982849 0.302030 0.173 Uiso 1 1 calc R . . . .
H65B H 0.758536 1.022100 0.333562 0.173 Uiso 1 1 calc R . . . .
C63 C 0.8101(2) 0.83719(17) 0.32250(10) 0.0857(12) Uani 1 1 d . . . . .
H63A H 0.867353 0.843597 0.321759 0.103 Uiso 1 1 calc R . . . .
H63B H 0.785001 0.843995 0.299198 0.103 Uiso 1 1 calc R . . . .
C62 C 0.79395(19) 0.75535(15) 0.33421(8) 0.0562(7) Uani 1 1 d . . . . .
H62A H 0.824381 0.745796 0.356239 0.067 Uiso 1 1 calc R . . . .
H62B H 0.737550 0.749804 0.337375 0.067 Uiso 1 1 calc R . . . .
C59 C 0.81705(16) 0.69794(13) 0.30798(6) 0.0406(6) Uani 1 1 d . . . . .
C58 C 0.89530(17) 0.68224(15) 0.30328(7) 0.0497(7) Uani 1 1 d . . . . .
H58 H 0.936011 0.705514 0.317336 0.060 Uiso 1 1 calc R . . . .
C57 C 0.91472(15) 0.63274(14) 0.27818(7) 0.0465(6) Uani 1 1 d . . . . .
H57 H 0.968172 0.622048 0.275674 0.056 Uiso 1 1 calc R . . . .
C56 C 0.85569(13) 0.59927(11) 0.25693(5) 0.0296(5) Uani 1 1 d . . . . .
C41 C 0.88857(13) 0.56756(12) 0.19819(5) 0.0304(5) Uani 1 1 d . . . . .
C38 C 0.88051(13) 0.63742(11) 0.17881(5) 0.0296(5) Uani 1 1 d . . . . .
C37 C 0.85278(14) 0.70751(12) 0.18800(6) 0.0346(5) Uani 1 1 d . . . . .
H37 H 0.839711 0.716871 0.210318 0.042 Uiso 1 1 calc R . . . .
C36 C 0.84506(14) 0.76346(12) 0.16285(6) 0.0366(5) Uani 1 1 d . . . . .
H36 H 0.826132 0.810782 0.168504 0.044 Uiso 1 1 calc R . . . .
C35 C 0.86502(13) 0.75039(11) 0.12929(5) 0.0306(5) Uani 1 1 d . . . . .
C31 C 0.85446(13) 0.81097(11) 0.10258(5) 0.0306(5) Uani 1 1 d . . . . .
C30 C 0.84902(14) 0.88714(11) 0.11152(6) 0.0338(5) Uani 1 1 d . . . . .
H30 H 0.849053 0.899962 0.134707 0.041 Uiso 1 1 calc R . . . .
C29 C 0.84358(13) 0.94415(11) 0.08705(5) 0.0303(5) Uani 1 1 d . . . . .
C34 C 0.84520(13) 0.92281(11) 0.05254(5) 0.0296(5) Uani 1 1 d . . . . .
C1 C 0.84665(13) 0.99155(11) 0.03243(5) 0.0291(5) Uani 1 1 d . . . . .
C16 C 0.86551(13) 0.94948(11) -0.02622(5) 0.0288(4) Uani 1 1 d . . . . .
C21 C 0.80033(13) 0.93346(13) -0.04918(6) 0.0360(5) Uani 1 1 d . . . . .
H21 H 0.753733 0.961929 -0.049165 0.043 Uiso 1 1 calc R . . . .
C20 C 0.80463(14) 0.87479(13) -0.07226(6) 0.0386(5) Uani 1 1 d . . . . .
H20 H 0.760214 0.863834 -0.087600 0.046 Uiso 1 1 calc R . . . .
C19 C 0.87351(14) 0.83169(12) -0.07316(5) 0.0334(5) Uani 1 1 d . . . . .
C22 C 0.87637(16) 0.76794(14) -0.09894(6) 0.0424(6) Uani 1 1 d . . . . .
H22A H 0.901905 0.786555 -0.118646 0.051 Uiso 1 1 calc R . . . .
H22B H 0.821789 0.754397 -0.107087 0.051 Uiso 1 1 calc R . . . .
C23 C 0.92015(17) 0.69640(14) -0.08575(7) 0.0469(6) Uani 1 1 d . . . . .
H23A H 0.922100 0.661474 -0.104863 0.056 Uiso 1 1 calc R . . . .
H23B H 0.974877 0.709477 -0.077630 0.056 Uiso 1 1 calc R . . . .
C24 C 0.88243(17) 0.65744(15) -0.05721(7) 0.0492(6) Uani 1 1 d . . . . .
H24A H 0.827162 0.645689 -0.064986 0.059 Uiso 1 1 calc R . . . .
H24B H 0.882288 0.691534 -0.037695 0.059 Uiso 1 1 calc R . . . .
C25 C 0.92550(17) 0.58493(14) -0.04541(7) 0.0496(6) Uani 1 1 d . . . . .
H25A H 0.981973 0.595915 -0.040020 0.059 Uiso 1 1 calc R . . . .
H25B H 0.920815 0.549047 -0.064327 0.059 Uiso 1 1 calc R . . . .
C26 C 0.89323(19) 0.54822(17) -0.01371(8) 0.0626(8) Uani 1 1 d . . . . .
H26A H 0.835912 0.540767 -0.018339 0.075 Uiso 1 1 calc R . . . .
H26B H 0.917839 0.498994 -0.009910 0.075 Uiso 1 1 calc R . . . .
C27 C 0.9091(3) 0.5943(2) 0.01817(9) 0.0945(13) Uani 1 1 d . . . . .
H27A H 0.964133 0.610127 0.020476 0.142 Uiso 1 1 calc GR . . . .
H27B H 0.898490 0.564680 0.037889 0.142 Uiso 1 1 calc GR . . . .
H27C H 0.874976 0.637948 0.016705 0.142 Uiso 1 1 calc GR . . . .
C15 C 0.84828(12) 1.11405(11) 0.02789(5) 0.0299(5) Uani 1 1 d . . . . .
C2 C 0.86221(12) 1.08582(11) -0.00366(6) 0.0293(5) Uani 1 1 d . . . . .
C3 C 0.88391(13) 1.13199(12) -0.03163(6) 0.0323(5) Uani 1 1 d . . . . .
C4 C 0.91215(14) 1.10310(14) -0.06196(6) 0.0396(5) Uani 1 1 d . . . . .
H4 H 0.913824 1.051172 -0.065364 0.047 Uiso 1 1 calc R . . . .
C5 C 0.93726(17) 1.15093(16) -0.08658(7) 0.0517(7) Uani 1 1 d . . . . .
H5 H 0.956550 1.131583 -0.106428 0.062 Uiso 1 1 calc R . . . .
C6 C 0.93355(17) 1.22901(16) -0.08152(7) 0.0537(7) Uani 1 1 d . . . . .
H6 H 0.949740 1.261562 -0.098296 0.064 Uiso 1 1 calc R . . . .
C7 C 0.90664(15) 1.25770(14) -0.05247(7) 0.0462(6) Uani 1 1 d . . . . .
H7 H 0.904513 1.309827 -0.049840 0.055 Uiso 1 1 calc R . . . .
C8 C 0.88173(13) 1.21116(12) -0.02607(6) 0.0359(5) Uani 1 1 d . . . . .
C9 C 0.85830(12) 1.24211(12) 0.00608(6) 0.0332(5) Uani 1 1 d . . . . .
C14 C 0.84350(13) 1.19393(11) 0.03403(6) 0.0320(5) Uani 1 1 d . . . . .
C13 C 0.82339(14) 1.22478(12) 0.06521(6) 0.0380(5) Uani 1 1 d . . . . .
H13 H 0.814353 1.192840 0.083423 0.046 Uiso 1 1 calc R . . . .
C12 C 0.81675(15) 1.30169(12) 0.06935(7) 0.0424(6) Uani 1 1 d . . . . .
H12 H 0.803471 1.321737 0.090168 0.051 Uiso 1 1 calc R . . . .
C11 C 0.83018(15) 1.34865(13) 0.04203(7) 0.0462(6) Uani 1 1 d . . . . .
H11 H 0.825583 1.400615 0.044653 0.055 Uiso 1 1 calc R . . . .
C10 C 0.84991(14) 1.32043(13) 0.01149(7) 0.0424(6) Uani 1 1 d . . . . .
H10 H 0.858140 1.353624 -0.006363 0.051 Uiso 1 1 calc R . . . .
B1 B 0.83733(17) 1.03481(14) 0.09202(7) 0.0355(6) Uani 1 1 d . . . . .
C32 C 0.85119(14) 0.79275(11) 0.06735(5) 0.0335(5) Uani 1 1 d . . . . .
H32 H 0.851952 0.742255 0.060837 0.040 Uiso 1 1 calc R . . . .
C33 C 0.84688(14) 0.84759(11) 0.04222(6) 0.0329(5) Uani 1 1 d . . . . .
H33 H 0.845130 0.834801 0.018970 0.039 Uiso 1 1 calc R . . . .
C39 C 0.90134(13) 0.62118(11) 0.14531(5) 0.0296(5) Uani 1 1 d . . . . .
B2 B 0.92759(17) 0.53458(14) 0.14049(6) 0.0342(6) Uani 1 1 d . . . . .
C60 C 0.75881(17) 0.66172(17) 0.28693(8) 0.0610(8) Uani 1 1 d . . . . .
H60 H 0.705241 0.670622 0.289944 0.073 Uiso 1 1 calc R . . . .
C61 C 0.77753(16) 0.61286(16) 0.26164(7) 0.0535(7) Uani 1 1 d . . . . .
H61 H 0.736982 0.589008 0.247711 0.064 Uiso 1 1 calc R . . . .
C42 C 0.88871(13) 0.46942(11) 0.23340(5) 0.0303(5) Uani 1 1 d . . . . .
C55 C 0.91036(13) 0.44613(11) 0.20181(5) 0.0288(4) Uani 1 1 d . . . . .
C54 C 0.92495(13) 0.36845(11) 0.19465(5) 0.0306(5) Uani 1 1 d . . . . .
C53 C 0.94639(14) 0.34236(12) 0.16263(6) 0.0354(5) Uani 1 1 d . . . . .
H53 H 0.954458 0.376847 0.145259 0.042 Uiso 1 1 calc R . . . .
C52 C 0.95550(15) 0.26706(13) 0.15675(6) 0.0397(5) Uani 1 1 d . . . . .
H52 H 0.966720 0.250323 0.135050 0.048 Uiso 1 1 calc R . . . .
C51 C 0.94806(16) 0.21546(13) 0.18304(6) 0.0430(6) Uani 1 1 d . . . . .
H51 H 0.955979 0.164323 0.179133 0.052 Uiso 1 1 calc R . . . .
C50 C 0.92929(15) 0.23917(12) 0.21447(6) 0.0409(6) Uani 1 1 d . . . . .
H50 H 0.926266 0.203929 0.232026 0.049 Uiso 1 1 calc R . . . .
C49 C 0.91424(14) 0.31584(12) 0.22121(6) 0.0332(5) Uani 1 1 d . . . . .
C48 C 0.88755(14) 0.34096(12) 0.25410(6) 0.0342(5) Uani 1 1 d . . . . .
C47 C 0.87066(15) 0.28923(13) 0.27987(6) 0.0403(6) Uani 1 1 d . . . . .
H47 H 0.877033 0.237907 0.275894 0.048 Uiso 1 1 calc R . . . .
C46 C 0.84526(15) 0.31196(14) 0.31046(6) 0.0429(6) Uani 1 1 d . . . . .
H46 H 0.833601 0.276174 0.326755 0.051 Uiso 1 1 calc R . . . .
C45 C 0.83669(15) 0.38787(14) 0.31745(6) 0.0413(6) Uani 1 1 d . . . . .
H45 H 0.820885 0.403093 0.338673 0.050 Uiso 1 1 calc R . . . .
C44 C 0.85144(14) 0.44057(13) 0.29317(6) 0.0366(5) Uani 1 1 d . . . . .
H44 H 0.845329 0.491560 0.297979 0.044 Uiso 1 1 calc R . . . .
C43 C 0.87574(13) 0.41866(12) 0.26100(5) 0.0314(5) Uani 1 1 d . . . . .
C71 C 1.02057(16) 0.52646(13) 0.13433(6) 0.0450(6) Uani 1 1 d . . . . .
H71A H 1.033896 0.473982 0.132549 0.068 Uiso 1 1 calc GR . . . .
H71B H 1.052866 0.548613 0.153395 0.068 Uiso 1 1 calc GR . . . .
H71C H 1.030533 0.551920 0.113368 0.068 Uiso 1 1 calc GR . . . .
C70 C 0.86761(19) 0.49391(13) 0.11127(6) 0.0530(7) Uani 1 1 d . . . . .
H70A H 0.867639 0.521147 0.089936 0.079 Uiso 1 1 calc GR . . . .
H70B H 0.814393 0.493369 0.118485 0.079 Uiso 1 1 calc GR . . . .
H70C H 0.885130 0.443020 0.108030 0.079 Uiso 1 1 calc GR . . . .
C40 C 0.89447(13) 0.67935(11) 0.12137(6) 0.0307(5) Uani 1 1 d . . . . .
H40 H 0.909963 0.670809 0.099360 0.037 Uiso 1 1 calc R . . . .
C68 C 0.75383(19) 1.05775(14) 0.10620(8) 0.0577(8) Uani 1 1 d . . . . .
H68A H 0.748277 1.031728 0.127496 0.087 Uiso 1 1 calc GR . . . .
H68B H 0.710448 1.044004 0.089498 0.087 Uiso 1 1 calc GR . . . .
H68C H 0.752801 1.111247 0.110089 0.087 Uiso 1 1 calc GR . . . .
C69 C 0.91768(18) 1.06809(13) 0.11281(6) 0.0495(7) Uani 1 1 d . . . . .
H69A H 0.920887 1.051226 0.136355 0.074 Uiso 1 1 calc GR . . . .
H69B H 0.916153 1.122259 0.112204 0.074 Uiso 1 1 calc GR . . . .
H69C H 0.963719 1.050568 0.102213 0.074 Uiso 1 1 calc GR . . . .
C17 C 0.93530(14) 0.90860(13) -0.02690(6) 0.0383(5) Uani 1 1 d . . . . .
H17 H 0.979963 0.920307 -0.011833 0.046 Uiso 1 1 calc R . . . .
C18 C 0.93817(14) 0.85009(13) -0.05019(6) 0.0402(6) Uani 1 1 d . . . . .
H18 H 0.985166 0.822261 -0.050390 0.048 Uiso 1 1 calc R . . . .
C66 C 0.8690(3) 1.0023(3) 0.34027(14) 0.130(2) Uani 1 1 d . . . . .
H66A H 0.909573 0.971026 0.331150 0.156 Uiso 1 1 calc R . . . .
H66B H 0.874083 0.999590 0.365295 0.156 Uiso 1 1 calc R . . . .
C64 C 0.7806(3) 0.8970(2) 0.34478(11) 0.0910(12) Uani 1 1 d . . . . .
H64A H 0.808422 0.893685 0.367760 0.109 Uiso 1 1 calc R . . . .
H64B H 0.723818 0.890124 0.346679 0.109 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
N3 C56 1.438(3) . ?
N3 C41 1.349(3) . ?
N3 C42 1.400(2) . ?
N1 C1 1.350(3) . ?
N1 C16 1.434(3) . ?
N1 C2 1.404(2) . ?
N2 C1 1.332(3) . ?
N2 C15 1.388(3) . ?
N2 B1 1.656(3) . ?
N4 C41 1.337(3) . ?
N4 B2 1.657(3) . ?
N4 C55 1.389(3) . ?
C67 H67A 0.9600 . ?
C67 H67B 0.9600 . ?
C67 H67C 0.9600 . ?
C67 C66 1.616(6) . ?
C65 H65A 0.9700 . ?
C65 H65B 0.9700 . ?
C65 C66 1.296(7) . ?
C65 C64 1.745(7) . ?
C63 H63A 0.9700 . ?
C63 H63B 0.9700 . ?
C63 C62 1.551(4) . ?
C63 C64 1.482(4) . ?
C62 H62A 0.9700 . ?
C62 H62B 0.9700 . ?
C62 C59 1.516(3) . ?
C59 C58 1.370(4) . ?
C59 C60 1.373(4) . ?
C58 H58 0.9300 . ?
C58 C57 1.374(3) . ?
C57 H57 0.9300 . ?
C57 C56 1.364(3) . ?
C56 C61 1.362(3) . ?
C41 C38 1.449(3) . ?
C38 C37 1.384(3) . ?
C38 C39 1.410(3) . ?
C37 H37 0.9300 . ?
C37 C36 1.390(3) . ?
C36 H36 0.9300 . ?
C36 C35 1.397(3) . ?
C35 C31 1.492(3) . ?
C35 C40 1.397(3) . ?
C31 C30 1.398(3) . ?
C31 C32 1.404(3) . ?
C30 H30 0.9300 . ?
C30 C29 1.385(3) . ?
C29 C34 1.397(3) . ?
C29 B1 1.622(3) . ?
C34 C1 1.449(3) . ?
C34 C33 1.392(3) . ?
C16 C21 1.374(3) . ?
C16 C17 1.379(3) . ?
C21 H21 0.9300 . ?
C21 C20 1.379(3) . ?
C20 H20 0.9300 . ?
C20 C19 1.388(3) . ?
C19 C22 1.514(3) . ?
C19 C18 1.378(3) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 C23 1.529(3) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 C24 1.497(4) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C24 C25 1.523(4) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C25 C26 1.536(4) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C26 C27 1.488(5) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C15 C2 1.365(3) . ?
C15 C14 1.438(3) . ?
C2 C3 1.435(3) . ?
C3 C4 1.408(3) . ?
C3 C8 1.420(3) . ?
C4 H4 0.9300 . ?
C4 C5 1.374(3) . ?
C5 H5 0.9300 . ?
C5 C6 1.399(4) . ?
C6 H6 0.9300 . ?
C6 C7 1.354(4) . ?
C7 H7 0.9300 . ?
C7 C8 1.410(3) . ?
C8 C9 1.453(3) . ?
C9 C14 1.422(3) . ?
C9 C10 1.412(3) . ?
C14 C13 1.400(3) . ?
C13 H13 0.9300 . ?
C13 C12 1.377(3) . ?
C12 H12 0.9300 . ?
C12 C11 1.384(4) . ?
C11 H11 0.9300 . ?
C11 C10 1.358(4) . ?
C10 H10 0.9300 . ?
B1 C68 1.604(4) . ?
B1 C69 1.616(4) . ?
C32 H32 0.9300 . ?
C32 C33 1.375(3) . ?
C33 H33 0.9300 . ?
C39 B2 1.612(3) . ?
C39 C40 1.386(3) . ?
B2 C71 1.606(4) . ?
B2 C70 1.615(4) . ?
C60 H60 0.9300 . ?
C60 C61 1.369(4) . ?
C61 H61 0.9300 . ?
C42 C55 1.376(3) . ?
C42 C43 1.433(3) . ?
C55 C54 1.429(3) . ?
C54 C53 1.406(3) . ?
C54 C49 1.415(3) . ?
C53 H53 0.9300 . ?
C53 C52 1.364(3) . ?
C52 H52 0.9300 . ?
C52 C51 1.386(3) . ?
C51 H51 0.9300 . ?
C51 C50 1.357(3) . ?
C50 H50 0.9300 . ?
C50 C49 1.410(3) . ?
C49 C48 1.463(3) . ?
C48 C47 1.406(3) . ?
C48 C43 1.420(3) . ?
C47 H47 0.9300 . ?
C47 C46 1.362(3) . ?
C46 H46 0.9300 . ?
C46 C45 1.382(3) . ?
C45 H45 0.9300 . ?
C45 C44 1.367(3) . ?
C44 H44 0.9300 . ?
C44 C43 1.406(3) . ?
C71 H71A 0.9600 . ?
C71 H71B 0.9600 . ?
C71 H71C 0.9600 . ?
C70 H70A 0.9600 . ?
C70 H70B 0.9600 . ?
C70 H70C 0.9600 . ?
C40 H40 0.9300 . ?
C68 H68A 0.9600 . ?
C68 H68B 0.9600 . ?
C68 H68C 0.9600 . ?
C69 H69A 0.9600 . ?
C69 H69B 0.9600 . ?
C69 H69C 0.9600 . ?
C17 H17 0.9300 . ?
C17 C18 1.380(3) . ?
C18 H18 0.9300 . ?
C66 H66A 0.9700 . ?
C66 H66B 0.9700 . ?
C64 H64A 0.9700 . ?
C64 H64B 0.9700 . ?

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
C41 N3 C56 124.29(17) . . ?
C41 N3 C42 107.21(17) . . ?
C42 N3 C56 128.45(17) . . ?
C1 N1 C16 123.11(17) . . ?
C1 N1 C2 106.88(17) . . ?
C2 N1 C16 129.95(18) . . ?
C1 N2 C15 106.34(18) . . ?
C1 N2 B1 110.34(16) . . ?
C15 N2 B1 142.37(17) . . ?
C41 N4 B2 110.41(16) . . ?
C41 N4 C55 106.48(17) . . ?
C55 N4 B2 143.09(17) . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C66 C67 H67A 109.5 . . ?
C66 C67 H67B 109.5 . . ?
C66 C67 H67C 109.5 . . ?
H65A C65 H65B 109.1 . . ?
C66 C65 H65A 111.2 . . ?
C66 C65 H65B 111.2 . . ?
C66 C65 C64 103.1(4) . . ?
C64 C65 H65A 111.2 . . ?
C64 C65 H65B 111.2 . . ?
H63A C63 H63B 107.5 . . ?
C62 C63 H63A 108.6 . . ?
C62 C63 H63B 108.6 . . ?
C64 C63 H63A 108.6 . . ?
C64 C63 H63B 108.6 . . ?
C64 C63 C62 114.8(3) . . ?
C63 C62 H62A 109.3 . . ?
C63 C62 H62B 109.3 . . ?
H62A C62 H62B 108.0 . . ?
C59 C62 C63 111.5(2) . . ?
C59 C62 H62A 109.3 . . ?
C59 C62 H62B 109.3 . . ?
C58 C59 C62 122.3(2) . . ?
C58 C59 C60 117.5(2) . . ?
C60 C59 C62 120.2(2) . . ?
C59 C58 H58 119.4 . . ?
C59 C58 C57 121.2(2) . . ?
C57 C58 H58 119.4 . . ?
C58 C57 H57 120.0 . . ?
C56 C57 C58 120.1(2) . . ?
C56 C57 H57 120.0 . . ?
C57 C56 N3 120.3(2) . . ?
C61 C56 N3 120.0(2) . . ?
C61 C56 C57 119.6(2) . . ?
N3 C41 C38 134.32(19) . . ?
N4 C41 N3 111.20(18) . . ?
N4 C41 C38 114.43(18) . . ?
C37 C38 C41 130.5(2) . . ?
C37 C38 C39 122.67(19) . . ?
C39 C38 C41 106.72(17) . . ?
C38 C37 H37 121.0 . . ?
C38 C37 C36 118.0(2) . . ?
C36 C37 H37 121.0 . . ?
C37 C36 H36 119.2 . . ?
C37 C36 C35 121.6(2) . . ?
C35 C36 H36 119.2 . . ?
C36 C35 C31 120.52(19) . . ?
C36 C35 C40 118.43(19) . . ?
C40 C35 C31 121.05(19) . . ?
C30 C31 C35 121.82(19) . . ?
C30 C31 C32 117.83(19) . . ?
C32 C31 C35 120.34(18) . . ?
C31 C30 H30 118.8 . . ?
C29 C30 C31 122.3(2) . . ?
C29 C30 H30 118.8 . . ?
C30 C29 C34 117.18(19) . . ?
C30 C29 B1 129.87(19) . . ?
C34 C29 B1 112.93(18) . . ?
C29 C34 C1 107.09(17) . . ?
C33 C34 C29 122.59(19) . . ?
C33 C34 C1 130.3(2) . . ?
N1 C1 C34 134.01(19) . . ?
N2 C1 N1 111.34(18) . . ?
N2 C1 C34 114.43(19) . . ?
C21 C16 N1 119.88(19) . . ?
C21 C16 C17 120.2(2) . . ?
C17 C16 N1 119.84(18) . . ?
C16 C21 H21 120.3 . . ?
C16 C21 C20 119.4(2) . . ?
C20 C21 H21 120.3 . . ?
C21 C20 H20 119.2 . . ?
C21 C20 C19 121.7(2) . . ?
C19 C20 H20 119.2 . . ?
C20 C19 C22 120.4(2) . . ?
C18 C19 C20 117.4(2) . . ?
C18 C19 C22 122.3(2) . . ?
C19 C22 H22A 108.3 . . ?
C19 C22 H22B 108.3 . . ?
C19 C22 C23 116.11(19) . . ?
H22A C22 H22B 107.4 . . ?
C23 C22 H22A 108.3 . . ?
C23 C22 H22B 108.3 . . ?
C22 C23 H23A 108.7 . . ?
C22 C23 H23B 108.7 . . ?
H23A C23 H23B 107.6 . . ?
C24 C23 C22 114.1(2) . . ?
C24 C23 H23A 108.7 . . ?
C24 C23 H23B 108.7 . . ?
C23 C24 H24A 109.0 . . ?
C23 C24 H24B 109.0 . . ?
C23 C24 C25 113.0(2) . . ?
H24A C24 H24B 107.8 . . ?
C25 C24 H24A 109.0 . . ?
C25 C24 H24B 109.0 . . ?
C24 C25 H25A 108.8 . . ?
C24 C25 H25B 108.8 . . ?
C24 C25 C26 114.0(2) . . ?
H25A C25 H25B 107.7 . . ?
C26 C25 H25A 108.8 . . ?
C26 C25 H25B 108.8 . . ?
C25 C26 H26A 109.0 . . ?
C25 C26 H26B 109.0 . . ?
H26A C26 H26B 107.8 . . ?
C27 C26 C25 112.8(3) . . ?
C27 C26 H26A 109.0 . . ?
C27 C26 H26B 109.0 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N2 C15 C14 129.0(2) . . ?
C2 C15 N2 109.23(18) . . ?
C2 C15 C14 121.76(19) . . ?
N1 C2 C3 130.1(2) . . ?
C15 C2 N1 106.20(18) . . ?
C15 C2 C3 123.33(19) . . ?
C4 C3 C2 123.8(2) . . ?
C4 C3 C8 120.2(2) . . ?
C8 C3 C2 115.8(2) . . ?
C3 C4 H4 119.7 . . ?
C5 C4 C3 120.6(2) . . ?
C5 C4 H4 119.7 . . ?
C4 C5 H5 120.3 . . ?
C4 C5 C6 119.4(3) . . ?
C6 C5 H5 120.3 . . ?
C5 C6 H6 119.6 . . ?
C7 C6 C5 120.7(2) . . ?
C7 C6 H6 119.6 . . ?
C6 C7 H7 118.9 . . ?
C6 C7 C8 122.2(2) . . ?
C8 C7 H7 118.9 . . ?
C3 C8 C9 121.1(2) . . ?
C7 C8 C3 116.9(2) . . ?
C7 C8 C9 121.9(2) . . ?
C14 C9 C8 120.80(19) . . ?
C10 C9 C8 122.5(2) . . ?
C10 C9 C14 116.7(2) . . ?
C9 C14 C15 116.6(2) . . ?
C13 C14 C15 123.3(2) . . ?
C13 C14 C9 120.09(19) . . ?
C14 C13 H13 119.5 . . ?
C12 C13 C14 121.1(2) . . ?
C12 C13 H13 119.5 . . ?
C13 C12 H12 120.5 . . ?
C13 C12 C11 118.9(2) . . ?
C11 C12 H12 120.5 . . ?
C12 C11 H11 119.3 . . ?
C10 C11 C12 121.4(2) . . ?
C10 C11 H11 119.3 . . ?
C9 C10 H10 119.1 . . ?
C11 C10 C9 121.9(2) . . ?
C11 C10 H10 119.1 . . ?
C29 B1 N2 94.97(16) . . ?
C68 B1 N2 112.3(2) . . ?
C68 B1 C29 111.1(2) . . ?
C68 B1 C69 116.7(2) . . ?
C69 B1 N2 108.52(19) . . ?
C69 B1 C29 111.1(2) . . ?
C31 C32 H32 119.1 . . ?
C33 C32 C31 121.73(19) . . ?
C33 C32 H32 119.1 . . ?
C34 C33 H33 120.9 . . ?
C32 C33 C34 118.2(2) . . ?
C32 C33 H33 120.9 . . ?
C38 C39 B2 113.30(17) . . ?
C40 C39 C38 117.18(19) . . ?
C40 C39 B2 129.48(19) . . ?
C39 B2 N4 95.05(16) . . ?
C39 B2 C70 110.34(19) . . ?
C71 B2 N4 111.23(18) . . ?
C71 B2 C39 112.47(19) . . ?
C71 B2 C70 113.8(2) . . ?
C70 B2 N4 112.5(2) . . ?
C59 C60 H60 119.1 . . ?
C61 C60 C59 121.7(3) . . ?
C61 C60 H60 119.1 . . ?
C56 C61 C60 119.8(2) . . ?
C56 C61 H61 120.1 . . ?
C60 C61 H61 120.1 . . ?
N3 C42 C43 129.98(19) . . ?
C55 C42 N3 106.25(17) . . ?
C55 C42 C43 123.49(19) . . ?
N4 C55 C54 129.32(19) . . ?
C42 C55 N4 108.83(17) . . ?
C42 C55 C54 121.80(19) . . ?
C53 C54 C55 123.48(19) . . ?
C53 C54 C49 119.37(19) . . ?
C49 C54 C55 117.11(19) . . ?
C54 C53 H53 119.6 . . ?
C52 C53 C54 120.8(2) . . ?
C52 C53 H53 119.6 . . ?
C53 C52 H52 119.9 . . ?
C53 C52 C51 120.1(2) . . ?
C51 C52 H52 119.9 . . ?
C52 C51 H51 119.8 . . ?
C50 C51 C52 120.3(2) . . ?
C50 C51 H51 119.8 . . ?
C51 C50 H50 119.1 . . ?
C51 C50 C49 121.7(2) . . ?
C49 C50 H50 119.1 . . ?
C54 C49 C48 120.52(19) . . ?
C50 C49 C54 117.5(2) . . ?
C50 C49 C48 122.0(2) . . ?
C47 C48 C49 121.5(2) . . ?
C47 C48 C43 117.1(2) . . ?
C43 C48 C49 121.31(19) . . ?
C48 C47 H47 119.0 . . ?
C46 C47 C48 122.0(2) . . ?
C46 C47 H47 119.0 . . ?
C47 C46 H46 119.8 . . ?
C47 C46 C45 120.4(2) . . ?
C45 C46 H46 119.8 . . ?
C46 C45 H45 120.0 . . ?
C44 C45 C46 120.0(2) . . ?
C44 C45 H45 120.0 . . ?
C45 C44 H44 119.6 . . ?
C45 C44 C43 120.8(2) . . ?
C43 C44 H44 119.6 . . ?
C48 C43 C42 115.67(19) . . ?
C44 C43 C42 124.8(2) . . ?
C44 C43 C48 119.5(2) . . ?
B2 C71 H71A 109.5 . . ?
B2 C71 H71B 109.5 . . ?
B2 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
B2 C70 H70A 109.5 . . ?
B2 C70 H70B 109.5 . . ?
B2 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C35 C40 H40 119.0 . . ?
C39 C40 C35 122.0(2) . . ?
C39 C40 H40 119.0 . . ?
B1 C68 H68A 109.5 . . ?
B1 C68 H68B 109.5 . . ?
B1 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
B1 C69 H69A 109.5 . . ?
B1 C69 H69B 109.5 . . ?
B1 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C16 C17 H17 120.4 . . ?
C16 C17 C18 119.3(2) . . ?
C18 C17 H17 120.4 . . ?
C19 C18 C17 122.0(2) . . ?
C19 C18 H18 119.0 . . ?
C17 C18 H18 119.0 . . ?
C67 C66 H66A 112.3 . . ?
C67 C66 H66B 112.3 . . ?
C65 C66 C67 97.4(4) . . ?
C65 C66 H66A 112.3 . . ?
C65 C66 H66B 112.3 . . ?
H66A C66 H66B 109.9 . . ?
C65 C64 H64A 109.8 . . ?
C65 C64 H64B 109.8 . . ?
C63 C64 C65 109.6(3) . . ?
C63 C64 H64A 109.8 . . ?
C63 C64 H64B 109.8 . . ?
H64A C64 H64B 108.2 . . ?

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
N3 C56 C61 C60 179.3(2) . . . . ?
N3 C41 C38 C37 -2.8(4) . . . . ?
N3 C41 C38 C39 -178.2(2) . . . . ?
N3 C42 C55 N4 0.4(2) . . . . ?
N3 C42 C55 C54 -177.12(19) . . . . ?
N3 C42 C43 C48 173.7(2) . . . . ?
N3 C42 C43 C44 -5.1(4) . . . . ?
N1 C16 C21 C20 -175.7(2) . . . . ?
N1 C16 C17 C18 175.6(2) . . . . ?
N1 C2 C3 C4 -3.5(4) . . . . ?
N1 C2 C3 C8 -178.5(2) . . . . ?
N2 C15 C2 N1 1.5(2) . . . . ?
N2 C15 C2 C3 -171.98(18) . . . . ?
N2 C15 C14 C9 177.7(2) . . . . ?
N2 C15 C14 C13 -4.0(3) . . . . ?
N4 C41 C38 C37 174.4(2) . . . . ?
N4 C41 C38 C39 -1.1(3) . . . . ?
N4 C55 C54 C53 2.4(4) . . . . ?
N4 C55 C54 C49 -175.4(2) . . . . ?
C63 C62 C59 C58 72.2(4) . . . . ?
C63 C62 C59 C60 -105.2(3) . . . . ?
C62 C63 C64 C65 -176.3(3) . . . . ?
C62 C59 C58 C57 -176.7(3) . . . . ?
C62 C59 C60 C61 176.2(3) . . . . ?
C59 C58 C57 C56 1.3(4) . . . . ?
C59 C60 C61 C56 0.0(5) . . . . ?
C58 C59 C60 C61 -1.3(4) . . . . ?
C58 C57 C56 N3 -179.9(2) . . . . ?
C58 C57 C56 C61 -2.6(4) . . . . ?
C57 C56 C61 C60 2.0(4) . . . . ?
C56 N3 C41 N4 175.90(19) . . . . ?
C56 N3 C41 C38 -6.9(4) . . . . ?
C56 N3 C42 C55 -176.7(2) . . . . ?
C56 N3 C42 C43 9.4(4) . . . . ?
C41 N3 C56 C57 -89.6(3) . . . . ?
C41 N3 C56 C61 93.1(3) . . . . ?
C41 N3 C42 C55 0.7(2) . . . . ?
C41 N3 C42 C43 -173.2(2) . . . . ?
C41 N4 B2 C39 -2.9(2) . . . . ?
C41 N4 B2 C71 113.5(2) . . . . ?
C41 N4 B2 C70 -117.4(2) . . . . ?
C41 N4 C55 C42 -1.3(2) . . . . ?
C41 N4 C55 C54 175.9(2) . . . . ?
C41 C38 C37 C36 -174.5(2) . . . . ?
C41 C38 C39 B2 -1.1(2) . . . . ?
C41 C38 C39 C40 177.07(19) . . . . ?
C38 C37 C36 C35 -0.5(3) . . . . ?
C38 C39 B2 N4 2.4(2) . . . . ?
C38 C39 B2 C71 -113.1(2) . . . . ?
C38 C39 B2 C70 118.6(2) . . . . ?
C38 C39 C40 C35 -2.7(3) . . . . ?
C37 C38 C39 B2 -177.0(2) . . . . ?
C37 C38 C39 C40 1.2(3) . . . . ?
C37 C36 C35 C31 178.7(2) . . . . ?
C37 C36 C35 C40 -0.9(3) . . . . ?
C36 C35 C31 C30 20.2(3) . . . . ?
C36 C35 C31 C32 -161.0(2) . . . . ?
C36 C35 C40 C39 2.6(3) . . . . ?
C35 C31 C30 C29 176.4(2) . . . . ?
C35 C31 C32 C33 -175.6(2) . . . . ?
C31 C35 C40 C39 -177.0(2) . . . . ?
C31 C30 C29 C34 -1.2(3) . . . . ?
C31 C30 C29 B1 -179.6(2) . . . . ?
C31 C32 C33 C34 -0.5(3) . . . . ?
C30 C31 C32 C33 3.3(3) . . . . ?
C30 C29 C34 C1 -174.55(19) . . . . ?
C30 C29 C34 C33 4.1(3) . . . . ?
C30 C29 B1 N2 176.7(2) . . . . ?
C30 C29 B1 C68 -67.1(3) . . . . ?
C30 C29 B1 C69 64.6(3) . . . . ?
C29 C34 C1 N1 168.7(2) . . . . ?
C29 C34 C1 N2 -5.3(3) . . . . ?
C29 C34 C33 C32 -3.4(3) . . . . ?
C34 C29 B1 N2 -1.9(2) . . . . ?
C34 C29 B1 C68 114.4(2) . . . . ?
C34 C29 B1 C69 -113.9(2) . . . . ?
C1 N1 C16 C21 98.9(2) . . . . ?
C1 N1 C16 C17 -78.6(3) . . . . ?
C1 N1 C2 C15 -1.4(2) . . . . ?
C1 N1 C2 C3 171.5(2) . . . . ?
C1 N2 C15 C2 -1.0(2) . . . . ?
C1 N2 C15 C14 178.1(2) . . . . ?
C1 N2 B1 C29 -1.3(2) . . . . ?
C1 N2 B1 C68 -116.5(2) . . . . ?
C1 N2 B1 C69 113.0(2) . . . . ?
C1 C34 C33 C32 175.0(2) . . . . ?
C16 N1 C1 N2 -176.44(18) . . . . ?
C16 N1 C1 C34 9.4(4) . . . . ?
C16 N1 C2 C15 175.60(19) . . . . ?
C16 N1 C2 C3 -11.6(4) . . . . ?
C16 C21 C20 C19 -0.6(4) . . . . ?
C16 C17 C18 C19 0.7(4) . . . . ?
C21 C16 C17 C18 -1.9(3) . . . . ?
C21 C20 C19 C22 -179.7(2) . . . . ?
C21 C20 C19 C18 -0.5(4) . . . . ?
C20 C19 C22 C23 -140.7(2) . . . . ?
C20 C19 C18 C17 0.4(4) . . . . ?
C19 C22 C23 C24 63.3(3) . . . . ?
C22 C19 C18 C17 179.6(2) . . . . ?
C22 C23 C24 C25 178.0(2) . . . . ?
C23 C24 C25 C26 174.1(2) . . . . ?
C24 C25 C26 C27 -67.2(4) . . . . ?
C15 N2 C1 N1 0.1(2) . . . . ?
C15 N2 C1 C34 175.48(18) . . . . ?
C15 N2 B1 C29 -167.7(3) . . . . ?
C15 N2 B1 C68 77.1(3) . . . . ?
C15 N2 B1 C69 -53.5(4) . . . . ?
C15 C2 C3 C4 168.3(2) . . . . ?
C15 C2 C3 C8 -6.7(3) . . . . ?
C15 C14 C13 C12 -177.6(2) . . . . ?
C2 N1 C1 N2 0.8(2) . . . . ?
C2 N1 C1 C34 -173.3(2) . . . . ?
C2 N1 C16 C21 -77.6(3) . . . . ?
C2 N1 C16 C17 104.9(3) . . . . ?
C2 C15 C14 C9 -3.3(3) . . . . ?
C2 C15 C14 C13 175.0(2) . . . . ?
C2 C3 C4 C5 -175.3(2) . . . . ?
C2 C3 C8 C7 176.93(19) . . . . ?
C2 C3 C8 C9 -0.4(3) . . . . ?
C3 C4 C5 C6 -0.9(4) . . . . ?
C3 C8 C9 C14 5.4(3) . . . . ?
C3 C8 C9 C10 -175.3(2) . . . . ?
C4 C3 C8 C7 1.8(3) . . . . ?
C4 C3 C8 C9 -175.5(2) . . . . ?
C4 C5 C6 C7 1.0(4) . . . . ?
C5 C6 C7 C8 0.4(4) . . . . ?
C6 C7 C8 C3 -1.7(3) . . . . ?
C6 C7 C8 C9 175.6(2) . . . . ?
C7 C8 C9 C14 -171.7(2) . . . . ?
C7 C8 C9 C10 7.5(3) . . . . ?
C8 C3 C4 C5 -0.5(3) . . . . ?
C8 C9 C14 C15 -3.6(3) . . . . ?
C8 C9 C14 C13 178.03(19) . . . . ?
C8 C9 C10 C11 -178.1(2) . . . . ?
C9 C14 C13 C12 0.7(3) . . . . ?
C14 C15 C2 N1 -177.76(18) . . . . ?
C14 C15 C2 C3 8.8(3) . . . . ?
C14 C9 C10 C11 1.2(3) . . . . ?
C14 C13 C12 C11 0.1(3) . . . . ?
C13 C12 C11 C10 -0.2(4) . . . . ?
C12 C11 C10 C9 -0.4(4) . . . . ?
C10 C9 C14 C15 177.08(19) . . . . ?
C10 C9 C14 C13 -1.3(3) . . . . ?
B1 N2 C1 N1 -171.29(17) . . . . ?
B1 N2 C1 C34 4.1(3) . . . . ?
B1 N2 C15 C2 165.7(3) . . . . ?
B1 N2 C15 C14 -15.1(4) . . . . ?
B1 C29 C34 C1 4.2(3) . . . . ?
B1 C29 C34 C33 -177.1(2) . . . . ?
C32 C31 C30 C29 -2.4(3) . . . . ?
C33 C34 C1 N1 -9.8(4) . . . . ?
C33 C34 C1 N2 176.2(2) . . . . ?
C39 C38 C37 C36 0.4(3) . . . . ?
B2 N4 C41 N3 -179.43(17) . . . . ?
B2 N4 C41 C38 2.7(3) . . . . ?
B2 N4 C55 C42 -179.4(3) . . . . ?
B2 N4 C55 C54 -2.1(4) . . . . ?
B2 C39 C40 C35 175.2(2) . . . . ?
C60 C59 C58 C57 0.7(4) . . . . ?
C42 N3 C56 C57 87.3(3) . . . . ?
C42 N3 C56 C61 -89.9(3) . . . . ?
C42 N3 C41 N4 -1.6(2) . . . . ?
C42 N3 C41 C38 175.6(2) . . . . ?
C42 C55 C54 C53 179.4(2) . . . . ?
C42 C55 C54 C49 1.5(3) . . . . ?
C55 N4 C41 N3 1.8(2) . . . . ?
C55 N4 C41 C38 -175.99(18) . . . . ?
C55 N4 B2 C39 175.0(3) . . . . ?
C55 N4 B2 C71 -68.5(3) . . . . ?
C55 N4 B2 C70 60.6(4) . . . . ?
C55 C42 C43 C48 0.7(3) . . . . ?
C55 C42 C43 C44 -178.1(2) . . . . ?
C55 C54 C53 C52 -176.6(2) . . . . ?
C55 C54 C49 C50 -179.4(2) . . . . ?
C55 C54 C49 C48 1.4(3) . . . . ?
C54 C53 C52 C51 -3.6(4) . . . . ?
C54 C49 C48 C47 175.1(2) . . . . ?
C54 C49 C48 C43 -3.3(3) . . . . ?
C53 C54 C49 C50 2.7(3) . . . . ?
C53 C54 C49 C48 -176.5(2) . . . . ?
C53 C52 C51 C50 2.0(4) . . . . ?
C52 C51 C50 C49 2.1(4) . . . . ?
C51 C50 C49 C54 -4.4(3) . . . . ?
C51 C50 C49 C48 174.9(2) . . . . ?
C50 C49 C48 C47 -4.1(3) . . . . ?
C50 C49 C48 C43 177.5(2) . . . . ?
C49 C54 C53 C52 1.2(3) . . . . ?
C49 C48 C47 C46 -179.5(2) . . . . ?
C49 C48 C43 C42 2.2(3) . . . . ?
C49 C48 C43 C44 -178.9(2) . . . . ?
C48 C47 C46 C45 -1.3(4) . . . . ?
C47 C48 C43 C42 -176.3(2) . . . . ?
C47 C48 C43 C44 2.6(3) . . . . ?
C47 C46 C45 C44 2.0(4) . . . . ?
C46 C45 C44 C43 -0.3(4) . . . . ?
C45 C44 C43 C42 176.8(2) . . . . ?
C45 C44 C43 C48 -2.0(3) . . . . ?
C43 C42 C55 N4 174.82(19) . . . . ?
C43 C42 C55 C54 -2.7(3) . . . . ?
C43 C48 C47 C46 -1.0(3) . . . . ?
C40 C35 C31 C30 -160.2(2) . . . . ?
C40 C35 C31 C32 18.6(3) . . . . ?
C40 C39 B2 N4 -175.6(2) . . . . ?
C40 C39 B2 C71 69.0(3) . . . . ?
C40 C39 B2 C70 -59.3(3) . . . . ?
C17 C16 C21 C20 1.8(3) . . . . ?
C18 C19 C22 C23 40.1(3) . . . . ?
C66 C65 C64 C63 -88.4(5) . . . . ?
C64 C65 C66 C67 -172.2(4) . . . . ?
C64 C63 C62 C59 173.4(3) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 -0.065 0.250 278.0 50.9 ?
2 0.000 0.065 0.750 278.0 50.9 ?
3 0.500 0.435 0.250 278.0 50.9 ?
4 0.500 0.565 0.750 278.0 50.9 ?

_shelx_SHELXL_version_number     2016/4
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_kv_vmd_phethiodiemer_0m
_database_code_depnum_ccdc_archive 'CCDC 1945663'
loop_
_audit_author_name
_audit_author_address
'Krishnan Venkatasubbaiah'
;National Institute of Science Education and Research (NISER)
India
;
_audit_update_record             
;
2019-08-06 deposited with the CCDC.	2020-05-11 downloaded from the CCDC.
;
_audit_creation_date             2016-09-01
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C62 H46 B2 N4 S'
_chemical_formula_sum            'C62 H46 B2 N4 S'
_chemical_formula_weight         900.71
_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'
S S 0.1246 0.1234 '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                   10.0256(8)
_cell_length_b                   11.0728(11)
_cell_length_c                   23.605(2)
_cell_angle_alpha                82.719(5)
_cell_angle_beta                 81.300(5)
_cell_angle_gamma                78.268(6)
_cell_volume                     2523.7(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2620
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      20.16
_cell_measurement_theta_min      2.16
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.108
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6566
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0839 before and 0.0541 after correction.
The Ratio of minimum to maximum transmission is 0.8811.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.185
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             944
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0722
_diffrn_reflns_av_unetI/netI     0.1251
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            24254
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.406
_diffrn_reflns_theta_min         0.877
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.992
_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_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4041
_reflns_number_total             9227
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.234
_refine_diff_density_min         -0.276
_refine_diff_density_rms         0.045
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.896
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     626
_refine_ls_number_reflns         9227
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1535
_refine_ls_R_factor_gt           0.0614
_refine_ls_restrained_S_all      0.896
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0627P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1345
_refine_ls_wR_factor_ref         0.1577
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C44(H44), C37(H37), C36(H36), C35(H35), C30(H30), C17(H17), C7(H7), C6(H6),
 C53(H53), C54(H54), C55(H55), C56(H56), C57(H57), C27(H27), C26(H26), C20(H20),
  C19(H19), C5(H5), C4(H4), C13(H13), C12(H12), C11(H11), C10(H10), C51(H51),
 C50(H50), C49(H49), C48(H48), C47(H47), C22(H22), C23(H23), C43(H43), C42(H42),
  C41(H41), C38(H38)
2.b Idealised Me refined as rotating group:
 C58(H58A,H58B,H58C), C60(H60A,H60B,H60C), C59(H59A,H59B,H59C), C61(H61A,H61B,
 H61C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_special_details      
;
The structure was solved using Direct Methods (ShelXS). RE = 0.2, Nqual =  -1, Ralpha = 0.049
;
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
N3 N 1.0530(2) 0.6776(3) 0.42695(11) 0.0441(7) Uani 1 1 d . . . . .
S1 S 0.43081(8) 0.79668(9) 0.24541(4) 0.0462(3) Uani 1 1 d . . . . .
C16 C 0.0588(3) 0.7420(3) 0.12360(14) 0.0387(8) Uani 1 1 d . . . . .
B1 B -0.0163(3) 0.6856(4) 0.07984(18) 0.0427(10) Uani 1 1 d . . . . .
C14 C -0.3581(3) 0.7506(3) 0.03789(14) 0.0407(9) Uani 1 1 d . . . . .
N4 N 0.8599(2) 0.8140(3) 0.44167(12) 0.0466(8) Uani 1 1 d . . . . .
C44 C 0.7875(3) 0.9792(4) 0.54207(16) 0.0569(10) Uani 1 1 d . . . . .
H44 H 0.727003 0.997404 0.514616 0.068 Uiso 1 1 calc R . . . .
C37 C 1.3016(4) 0.6155(4) 0.61115(19) 0.0757(13) Uani 1 1 d . . . . .
H37 H 1.352069 0.589213 0.641883 0.091 Uiso 1 1 calc R . . . .
C36 C 1.3390(4) 0.5579(4) 0.56152(18) 0.0709(12) Uani 1 1 d . . . . .
H36 H 1.415359 0.494277 0.558328 0.085 Uiso 1 1 calc R . . . .
C35 C 1.2633(3) 0.5949(4) 0.51677(17) 0.0630(11) Uani 1 1 d . . . . .
H35 H 1.288685 0.555548 0.483171 0.076 Uiso 1 1 calc R . . . .
C34 C 1.1483(3) 0.6906(3) 0.52047(14) 0.0425(9) Uani 1 1 d . . . . .
C33 C 1.0541(3) 0.7266(3) 0.47882(14) 0.0423(9) Uani 1 1 d . . . . .
C32 C 0.9341(3) 0.7329(4) 0.40662(14) 0.0465(9) Uani 1 1 d . . . . .
C28 C 0.8654(3) 0.7147(3) 0.35934(15) 0.0469(9) Uani 1 1 d . . . . .
C29 C 0.7307(3) 0.7821(3) 0.36789(14) 0.0423(9) Uani 1 1 d . . . . .
C30 C 0.6454(3) 0.7757(3) 0.32823(15) 0.0464(9) Uani 1 1 d . . . . .
H30 H 0.555337 0.818925 0.333440 0.056 Uiso 1 1 calc R . . . .
C31 C 0.6871(3) 0.7079(3) 0.28071(14) 0.0411(9) Uani 1 1 d . . . . .
C24 C 0.5915(3) 0.7026(3) 0.24077(14) 0.0396(9) Uani 1 1 d . . . . .
C21 C 0.3788(3) 0.7290(3) 0.19271(13) 0.0393(8) Uani 1 1 d . . . . .
C18 C 0.2391(3) 0.7687(3) 0.17690(14) 0.0404(9) Uani 1 1 d . . . . .
C17 C 0.1917(3) 0.7065(3) 0.13833(13) 0.0414(9) Uani 1 1 d . . . . .
H17 H 0.250211 0.639801 0.122073 0.050 Uiso 1 1 calc R . . . .
N2 N -0.1655(2) 0.7790(2) 0.09210(11) 0.0409(7) Uani 1 1 d . . . . .
C0AA C -0.2962(3) 0.8100(3) 0.07538(14) 0.0404(9) Uani 1 1 d . . . . .
C9 C -0.4963(3) 0.8028(3) 0.03004(14) 0.0426(9) Uani 1 1 d . . . . .
C8 C -0.5706(3) 0.9113(3) 0.05823(14) 0.0406(9) Uani 1 1 d . . . . .
C7 C -0.7078(3) 0.9632(4) 0.05118(15) 0.0517(10) Uani 1 1 d . . . . .
H7 H -0.752673 0.926629 0.028167 0.062 Uiso 1 1 calc R . . . .
C6 C -0.7768(3) 1.0644(4) 0.07676(17) 0.0588(11) Uani 1 1 d . . . . .
H6 H -0.867162 1.096767 0.070564 0.071 Uiso 1 1 calc R . . . .
C52 C 1.1526(3) 0.5819(4) 0.39997(14) 0.0424(9) Uani 1 1 d . . . . .
C53 C 1.1408(4) 0.4607(4) 0.41262(17) 0.0658(12) Uani 1 1 d . . . . .
H53 H 1.066112 0.439396 0.437458 0.079 Uiso 1 1 calc R . . . .
C54 C 1.2398(4) 0.3704(4) 0.38854(19) 0.0743(13) Uani 1 1 d . . . . .
H54 H 1.233115 0.287592 0.398074 0.089 Uiso 1 1 calc R . . . .
C55 C 1.3487(4) 0.4005(4) 0.35057(18) 0.0671(12) Uani 1 1 d . . . . .
H55 H 1.415439 0.339051 0.334095 0.081 Uiso 1 1 calc R . . . .
C56 C 1.3568(4) 0.5217(4) 0.33761(18) 0.0714(12) Uani 1 1 d . . . . .
H56 H 1.429387 0.543390 0.311472 0.086 Uiso 1 1 calc R . . . .
C57 C 1.2603(3) 0.6131(4) 0.36223(17) 0.0616(11) Uani 1 1 d . . . . .
H57 H 1.268242 0.695847 0.353293 0.074 Uiso 1 1 calc R . . . .
B2 B 0.7018(4) 0.8594(4) 0.42374(18) 0.0491(11) Uani 1 1 d . . . . .
C27 C 0.9129(3) 0.6465(4) 0.31260(16) 0.0579(11) Uani 1 1 d . . . . .
H27 H 1.002784 0.602841 0.307545 0.069 Uiso 1 1 calc R . . . .
C26 C 0.8231(3) 0.6449(3) 0.27357(15) 0.0548(10) Uani 1 1 d . . . . .
H26 H 0.854370 0.600629 0.241693 0.066 Uiso 1 1 calc R . . . .
C58 C 0.0491(3) 0.7124(3) 0.01347(14) 0.0544(10) Uani 1 1 d . . . . .
H58A H 0.046774 0.799708 0.004413 0.082 Uiso 1 1 calc GR . . . .
H58B H -0.003138 0.684438 -0.011461 0.082 Uiso 1 1 calc GR . . . .
H58C H 0.142543 0.668811 0.008110 0.082 Uiso 1 1 calc GR . . . .
C1 C -0.1572(3) 0.8615(3) 0.12707(14) 0.0421(9) Uani 1 1 d . . . . .
C15 C -0.0256(3) 0.8435(3) 0.14838(14) 0.0428(9) Uani 1 1 d . . . . .
C20 C 0.0168(3) 0.9068(3) 0.18775(15) 0.0492(10) Uani 1 1 d . . . . .
H20 H -0.041903 0.972913 0.204401 0.059 Uiso 1 1 calc R . . . .
C19 C 0.1486(3) 0.8679(3) 0.20109(15) 0.0498(10) Uani 1 1 d . . . . .
H19 H 0.178660 0.909227 0.227230 0.060 Uiso 1 1 calc R . . . .
N1 N -0.2759(2) 0.9449(3) 0.13423(11) 0.0420(7) Uani 1 1 d . . . . .
C2 C -0.3673(3) 0.9129(3) 0.10123(14) 0.0392(8) Uani 1 1 d . . . . .
C3 C -0.5066(3) 0.9686(3) 0.09439(14) 0.0422(9) Uani 1 1 d . . . . .
C5 C -0.7148(3) 1.1202(4) 0.11185(17) 0.0624(11) Uani 1 1 d . . . . .
H5 H -0.763122 1.189642 0.129329 0.075 Uiso 1 1 calc R . . . .
C4 C -0.5806(3) 1.0724(4) 0.12097(16) 0.0549(10) Uani 1 1 d . . . . .
H4 H -0.538955 1.109530 0.144982 0.066 Uiso 1 1 calc R . . . .
C13 C -0.2904(3) 0.6490(3) 0.00968(15) 0.0497(10) Uani 1 1 d . . . . .
H13 H -0.199952 0.615451 0.015245 0.060 Uiso 1 1 calc R . . . .
C12 C -0.3524(3) 0.5962(3) -0.02626(16) 0.0588(11) Uani 1 1 d . . . . .
H12 H -0.304788 0.528656 -0.045290 0.071 Uiso 1 1 calc R . . . .
C11 C -0.4879(4) 0.6463(4) -0.03348(17) 0.0610(11) Uani 1 1 d . . . . .
H11 H -0.531613 0.611577 -0.057661 0.073 Uiso 1 1 calc R . . . .
C10 C -0.5576(3) 0.7445(4) -0.00601(16) 0.0537(10) Uani 1 1 d . . . . .
H10 H -0.649047 0.774542 -0.011114 0.064 Uiso 1 1 calc R . . . .
C46 C -0.2891(3) 1.0541(3) 0.16332(16) 0.0420(9) Uani 1 1 d . . . . .
C51 C -0.2443(4) 1.1553(4) 0.13348(17) 0.0603(11) Uani 1 1 d . . . . .
H51 H -0.208102 1.153857 0.094848 0.072 Uiso 1 1 calc R . . . .
C50 C -0.2534(5) 1.2606(4) 0.1613(2) 0.0901(15) Uani 1 1 d . . . . .
H50 H -0.224946 1.330546 0.141035 0.108 Uiso 1 1 calc R . . . .
C49 C -0.3040(5) 1.2617(5) 0.2186(2) 0.0891(15) Uani 1 1 d . . . . .
H49 H -0.309555 1.332098 0.237247 0.107 Uiso 1 1 calc R . . . .
C48 C -0.3462(4) 1.1595(5) 0.24812(19) 0.0781(13) Uani 1 1 d . . . . .
H48 H -0.380031 1.160014 0.287027 0.094 Uiso 1 1 calc R . . . .
C47 C -0.3391(3) 1.0550(4) 0.22079(17) 0.0556(10) Uani 1 1 d . . . . .
H47 H -0.368067 0.985384 0.241180 0.067 Uiso 1 1 calc R . . . .
C22 C 0.4832(3) 0.6401(3) 0.17232(15) 0.0495(10) Uani 1 1 d . . . . .
H22 H 0.476154 0.593240 0.143259 0.059 Uiso 1 1 calc R . . . .
C23 C 0.6031(3) 0.6249(3) 0.19886(15) 0.0488(10) Uani 1 1 d . . . . .
H23 H 0.682349 0.567704 0.188878 0.059 Uiso 1 1 calc R . . . .
C60 C 0.6644(4) 1.0049(4) 0.40454(16) 0.0672(12) Uani 1 1 d . . . . .
H60A H 0.661795 1.050325 0.436874 0.101 Uiso 1 1 calc GR . . . .
H60B H 0.576173 1.023988 0.391000 0.101 Uiso 1 1 calc GR . . . .
H60C H 0.732768 1.027758 0.374243 0.101 Uiso 1 1 calc GR . . . .
C7AA C 0.9353(3) 0.8117(3) 0.48640(14) 0.0425(9) Uani 1 1 d . . . . .
C45 C 0.9026(3) 0.8843(3) 0.53465(14) 0.0440(9) Uani 1 1 d . . . . .
C43 C 0.7622(4) 1.0455(4) 0.58862(17) 0.0661(12) Uani 1 1 d . . . . .
H43 H 0.685453 1.108533 0.592793 0.079 Uiso 1 1 calc R . . . .
C42 C 0.8527(4) 1.0179(4) 0.63003(17) 0.0715(12) Uani 1 1 d . . . . .
H42 H 0.836191 1.062619 0.661980 0.086 Uiso 1 1 calc R . . . .
C41 C 0.9651(4) 0.9257(4) 0.62370(16) 0.0628(11) Uani 1 1 d . . . . .
H41 H 1.024554 0.909290 0.651557 0.075 Uiso 1 1 calc R . . . .
C40 C 0.9945(3) 0.8544(3) 0.57667(15) 0.0464(9) Uani 1 1 d . . . . .
C39 C 1.1130(3) 0.7526(3) 0.57077(15) 0.0481(10) Uani 1 1 d . . . . .
C38 C 1.1922(4) 0.7101(4) 0.61620(16) 0.0602(11) Uani 1 1 d . . . . .
H38 H 1.169095 0.747672 0.650340 0.072 Uiso 1 1 calc R . . . .
C59 C -0.0283(3) 0.5414(3) 0.10065(15) 0.0547(10) Uani 1 1 d . . . . .
H59A H 0.061409 0.490172 0.096152 0.082 Uiso 1 1 calc GR . . . .
H59B H -0.086256 0.515096 0.077646 0.082 Uiso 1 1 calc GR . . . .
H59C H -0.067201 0.534259 0.140399 0.082 Uiso 1 1 calc GR . . . .
C61 C 0.5979(3) 0.8044(4) 0.47575(15) 0.0638(11) Uani 1 1 d . . . . .
H61A H 0.635704 0.719433 0.487085 0.096 Uiso 1 1 calc GR . . . .
H61B H 0.510484 0.809201 0.462830 0.096 Uiso 1 1 calc GR . . . .
H61C H 0.586185 0.851960 0.508028 0.096 Uiso 1 1 calc GR . . . .


_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
N3 C33 1.403(4) . ?
N3 C32 1.352(4) . ?
N3 C52 1.440(4) . ?
S1 C24 1.728(3) . ?
S1 C21 1.724(3) . ?
C16 B1 1.617(5) . ?
C16 C17 1.394(4) . ?
C16 C15 1.396(4) . ?
B1 N2 1.645(4) . ?
B1 C58 1.620(5) . ?
B1 C59 1.632(5) . ?
C14 C0AA 1.443(4) . ?
C14 C9 1.419(4) . ?
C14 C13 1.383(4) . ?
N4 C32 1.332(4) . ?
N4 B2 1.664(4) . ?
N4 C7AA 1.384(4) . ?
C44 H44 0.9300 . ?
C44 C45 1.400(5) . ?
C44 C43 1.362(5) . ?
C37 H37 0.9300 . ?
C37 C36 1.370(5) . ?
C37 C38 1.357(5) . ?
C36 H36 0.9300 . ?
C36 C35 1.366(5) . ?
C35 H35 0.9300 . ?
C35 C34 1.398(5) . ?
C34 C33 1.430(4) . ?
C34 C39 1.410(4) . ?
C33 C7AA 1.363(4) . ?
C32 C28 1.452(4) . ?
C28 C29 1.403(4) . ?
C28 C27 1.386(4) . ?
C29 C30 1.377(4) . ?
C29 B2 1.620(5) . ?
C30 H30 0.9300 . ?
C30 C31 1.393(4) . ?
C31 C24 1.456(4) . ?
C31 C26 1.396(4) . ?
C24 C23 1.368(4) . ?
C21 C18 1.470(4) . ?
C21 C22 1.358(4) . ?
C18 C17 1.397(4) . ?
C18 C19 1.398(4) . ?
C17 H17 0.9300 . ?
N2 C0AA 1.389(3) . ?
N2 C1 1.329(4) . ?
C0AA C2 1.376(4) . ?
C9 C8 1.459(4) . ?
C9 C10 1.406(4) . ?
C8 C7 1.405(4) . ?
C8 C3 1.418(4) . ?
C7 H7 0.9300 . ?
C7 C6 1.353(5) . ?
C6 H6 0.9300 . ?
C6 C5 1.376(5) . ?
C52 C53 1.362(5) . ?
C52 C57 1.365(4) . ?
C53 H53 0.9300 . ?
C53 C54 1.370(5) . ?
C54 H54 0.9300 . ?
C54 C55 1.372(5) . ?
C55 H55 0.9300 . ?
C55 C56 1.355(5) . ?
C56 H56 0.9300 . ?
C56 C57 1.371(5) . ?
C57 H57 0.9300 . ?
B2 C60 1.601(5) . ?
B2 C61 1.627(5) . ?
C27 H27 0.9300 . ?
C27 C26 1.386(4) . ?
C26 H26 0.9300 . ?
C58 H58A 0.9600 . ?
C58 H58B 0.9600 . ?
C58 H58C 0.9600 . ?
C1 C15 1.449(4) . ?
C1 N1 1.353(4) . ?
C15 C20 1.393(4) . ?
C20 H20 0.9300 . ?
C20 C19 1.375(4) . ?
C19 H19 0.9300 . ?
N1 C2 1.410(4) . ?
N1 C46 1.439(4) . ?
C2 C3 1.432(4) . ?
C3 C4 1.400(4) . ?
C5 H5 0.9300 . ?
C5 C4 1.381(4) . ?
C4 H4 0.9300 . ?
C13 H13 0.9300 . ?
C13 C12 1.371(4) . ?
C12 H12 0.9300 . ?
C12 C11 1.386(4) . ?
C11 H11 0.9300 . ?
C11 C10 1.351(5) . ?
C10 H10 0.9300 . ?
C46 C51 1.364(5) . ?
C46 C47 1.374(4) . ?
C51 H51 0.9300 . ?
C51 C50 1.390(5) . ?
C50 H50 0.9300 . ?
C50 C49 1.372(6) . ?
C49 H49 0.9300 . ?
C49 C48 1.361(6) . ?
C48 H48 0.9300 . ?
C48 C47 1.379(5) . ?
C47 H47 0.9300 . ?
C22 H22 0.9300 . ?
C22 C23 1.409(4) . ?
C23 H23 0.9300 . ?
C60 H60A 0.9600 . ?
C60 H60B 0.9600 . ?
C60 H60C 0.9600 . ?
C7AA C45 1.436(4) . ?
C45 C40 1.418(4) . ?
C43 H43 0.9300 . ?
C43 C42 1.397(5) . ?
C42 H42 0.9300 . ?
C42 C41 1.362(5) . ?
C41 H41 0.9300 . ?
C41 C40 1.404(5) . ?
C40 C39 1.465(5) . ?
C39 C38 1.407(4) . ?
C38 H38 0.9300 . ?
C59 H59A 0.9600 . ?
C59 H59B 0.9600 . ?
C59 H59C 0.9600 . ?
C61 H61A 0.9600 . ?
C61 H61B 0.9600 . ?
C61 H61C 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
C33 N3 C52 128.6(3) . . ?
C32 N3 C33 107.1(3) . . ?
C32 N3 C52 124.2(3) . . ?
C21 S1 C24 93.43(16) . . ?
C17 C16 B1 130.0(3) . . ?
C17 C16 C15 117.5(3) . . ?
C15 C16 B1 112.5(3) . . ?
C16 B1 N2 95.5(3) . . ?
C16 B1 C58 111.8(3) . . ?
C16 B1 C59 111.6(3) . . ?
C58 B1 N2 109.5(3) . . ?
C58 B1 C59 115.3(3) . . ?
C59 B1 N2 111.4(3) . . ?
C9 C14 C0AA 116.4(3) . . ?
C13 C14 C0AA 123.9(3) . . ?
C13 C14 C9 119.7(3) . . ?
C32 N4 B2 110.3(3) . . ?
C32 N4 C7AA 106.5(3) . . ?
C7AA N4 B2 141.7(3) . . ?
C45 C44 H44 119.3 . . ?
C43 C44 H44 119.3 . . ?
C43 C44 C45 121.5(3) . . ?
C36 C37 H37 119.4 . . ?
C38 C37 H37 119.4 . . ?
C38 C37 C36 121.1(4) . . ?
C37 C36 H36 120.3 . . ?
C35 C36 C37 119.5(4) . . ?
C35 C36 H36 120.3 . . ?
C36 C35 H35 119.3 . . ?
C36 C35 C34 121.3(4) . . ?
C34 C35 H35 119.3 . . ?
C35 C34 C33 125.5(3) . . ?
C35 C34 C39 119.1(3) . . ?
C39 C34 C33 115.3(3) . . ?
N3 C33 C34 129.7(3) . . ?
C7AA C33 N3 106.0(3) . . ?
C7AA C33 C34 124.0(3) . . ?
N3 C32 C28 134.4(3) . . ?
N4 C32 N3 111.0(3) . . ?
N4 C32 C28 114.3(3) . . ?
C29 C28 C32 107.2(3) . . ?
C27 C28 C32 130.7(3) . . ?
C27 C28 C29 122.1(3) . . ?
C28 C29 B2 112.9(3) . . ?
C30 C29 C28 117.0(3) . . ?
C30 C29 B2 130.0(3) . . ?
C29 C30 H30 118.3 . . ?
C29 C30 C31 123.4(3) . . ?
C31 C30 H30 118.3 . . ?
C30 C31 C24 121.0(3) . . ?
C30 C31 C26 117.2(3) . . ?
C26 C31 C24 121.8(3) . . ?
C31 C24 S1 120.7(3) . . ?
C23 C24 S1 109.4(2) . . ?
C23 C24 C31 129.8(3) . . ?
C18 C21 S1 120.6(3) . . ?
C22 C21 S1 109.4(2) . . ?
C22 C21 C18 130.0(3) . . ?
C17 C18 C21 121.0(3) . . ?
C17 C18 C19 118.0(3) . . ?
C19 C18 C21 121.0(3) . . ?
C16 C17 C18 121.6(3) . . ?
C16 C17 H17 119.2 . . ?
C18 C17 H17 119.2 . . ?
C0AA N2 B1 142.5(3) . . ?
C1 N2 B1 110.3(2) . . ?
C1 N2 C0AA 107.0(3) . . ?
N2 C0AA C14 129.6(3) . . ?
C2 C0AA C14 121.5(3) . . ?
C2 C0AA N2 109.0(3) . . ?
C14 C9 C8 121.4(3) . . ?
C10 C9 C14 116.6(3) . . ?
C10 C9 C8 122.0(3) . . ?
C7 C8 C9 121.9(3) . . ?
C7 C8 C3 117.1(3) . . ?
C3 C8 C9 121.0(3) . . ?
C8 C7 H7 118.9 . . ?
C6 C7 C8 122.2(3) . . ?
C6 C7 H7 118.9 . . ?
C7 C6 H6 119.6 . . ?
C7 C6 C5 120.7(3) . . ?
C5 C6 H6 119.6 . . ?
C53 C52 N3 120.4(3) . . ?
C53 C52 C57 120.0(3) . . ?
C57 C52 N3 119.6(3) . . ?
C52 C53 H53 120.2 . . ?
C52 C53 C54 119.6(3) . . ?
C54 C53 H53 120.2 . . ?
C53 C54 H54 119.5 . . ?
C53 C54 C55 120.9(4) . . ?
C55 C54 H54 119.5 . . ?
C54 C55 H55 120.8 . . ?
C56 C55 C54 118.5(4) . . ?
C56 C55 H55 120.8 . . ?
C55 C56 H56 119.3 . . ?
C55 C56 C57 121.4(4) . . ?
C57 C56 H56 119.3 . . ?
C52 C57 C56 119.5(4) . . ?
C52 C57 H57 120.2 . . ?
C56 C57 H57 120.2 . . ?
C29 B2 N4 95.0(2) . . ?
C29 B2 C61 112.8(3) . . ?
C60 B2 N4 113.4(3) . . ?
C60 B2 C29 110.2(3) . . ?
C60 B2 C61 116.3(3) . . ?
C61 B2 N4 107.1(3) . . ?
C28 C27 H27 120.8 . . ?
C28 C27 C26 118.3(3) . . ?
C26 C27 H27 120.8 . . ?
C31 C26 H26 119.0 . . ?
C27 C26 C31 121.9(3) . . ?
C27 C26 H26 119.0 . . ?
B1 C58 H58A 109.5 . . ?
B1 C58 H58B 109.5 . . ?
B1 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
N2 C1 C15 114.3(3) . . ?
N2 C1 N1 111.1(3) . . ?
N1 C1 C15 134.6(3) . . ?
C16 C15 C1 107.3(3) . . ?
C20 C15 C16 122.7(3) . . ?
C20 C15 C1 130.0(3) . . ?
C15 C20 H20 121.2 . . ?
C19 C20 C15 117.6(3) . . ?
C19 C20 H20 121.2 . . ?
C18 C19 H19 118.7 . . ?
C20 C19 C18 122.6(3) . . ?
C20 C19 H19 118.7 . . ?
C1 N1 C2 107.2(3) . . ?
C1 N1 C46 122.7(2) . . ?
C2 N1 C46 129.4(3) . . ?
C0AA C2 N1 105.8(3) . . ?
C0AA C2 C3 123.9(3) . . ?
N1 C2 C3 130.3(3) . . ?
C8 C3 C2 115.8(3) . . ?
C4 C3 C8 119.7(3) . . ?
C4 C3 C2 124.5(3) . . ?
C6 C5 H5 120.2 . . ?
C6 C5 C4 119.7(4) . . ?
C4 C5 H5 120.2 . . ?
C3 C4 H4 119.7 . . ?
C5 C4 C3 120.6(3) . . ?
C5 C4 H4 119.7 . . ?
C14 C13 H13 118.9 . . ?
C12 C13 C14 122.1(3) . . ?
C12 C13 H13 118.9 . . ?
C13 C12 H12 120.9 . . ?
C13 C12 C11 118.3(4) . . ?
C11 C12 H12 120.9 . . ?
C12 C11 H11 119.4 . . ?
C10 C11 C12 121.2(3) . . ?
C10 C11 H11 119.4 . . ?
C9 C10 H10 118.9 . . ?
C11 C10 C9 122.1(3) . . ?
C11 C10 H10 118.9 . . ?
C51 C46 N1 118.7(3) . . ?
C51 C46 C47 120.3(3) . . ?
C47 C46 N1 120.9(3) . . ?
C46 C51 H51 120.3 . . ?
C46 C51 C50 119.4(4) . . ?
C50 C51 H51 120.3 . . ?
C51 C50 H50 119.9 . . ?
C49 C50 C51 120.3(4) . . ?
C49 C50 H50 119.9 . . ?
C50 C49 H49 120.1 . . ?
C48 C49 C50 119.7(4) . . ?
C48 C49 H49 120.1 . . ?
C49 C48 H48 119.7 . . ?
C49 C48 C47 120.5(4) . . ?
C47 C48 H48 119.7 . . ?
C46 C47 C48 119.7(4) . . ?
C46 C47 H47 120.1 . . ?
C48 C47 H47 120.1 . . ?
C21 C22 H22 122.8 . . ?
C21 C22 C23 114.4(3) . . ?
C23 C22 H22 122.8 . . ?
C24 C23 C22 113.4(3) . . ?
C24 C23 H23 123.3 . . ?
C22 C23 H23 123.3 . . ?
B2 C60 H60A 109.5 . . ?
B2 C60 H60B 109.5 . . ?
B2 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
N4 C7AA C45 128.7(3) . . ?
C33 C7AA N4 109.5(3) . . ?
C33 C7AA C45 121.9(3) . . ?
C44 C45 C7AA 124.1(3) . . ?
C44 C45 C40 119.8(3) . . ?
C40 C45 C7AA 116.1(3) . . ?
C44 C43 H43 120.3 . . ?
C44 C43 C42 119.3(4) . . ?
C42 C43 H43 120.3 . . ?
C43 C42 H42 119.9 . . ?
C41 C42 C43 120.1(4) . . ?
C41 C42 H42 119.9 . . ?
C42 C41 H41 118.8 . . ?
C42 C41 C40 122.4(3) . . ?
C40 C41 H41 118.8 . . ?
C45 C40 C39 120.7(3) . . ?
C41 C40 C45 116.9(3) . . ?
C41 C40 C39 122.4(3) . . ?
C34 C39 C40 121.3(3) . . ?
C38 C39 C34 117.7(3) . . ?
C38 C39 C40 120.9(3) . . ?
C37 C38 C39 121.2(4) . . ?
C37 C38 H38 119.4 . . ?
C39 C38 H38 119.4 . . ?
B1 C59 H59A 109.5 . . ?
B1 C59 H59B 109.5 . . ?
B1 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
B2 C61 H61A 109.5 . . ?
B2 C61 H61B 109.5 . . ?
B2 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 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
N3 C33 C7AA N4 1.6(4) . . . . ?
N3 C33 C7AA C45 -178.0(3) . . . . ?
N3 C32 C28 C29 166.9(4) . . . . ?
N3 C32 C28 C27 -13.2(7) . . . . ?
N3 C52 C53 C54 -177.1(3) . . . . ?
N3 C52 C57 C56 178.5(3) . . . . ?
S1 C24 C23 C22 -1.3(4) . . . . ?
S1 C21 C18 C17 -173.8(2) . . . . ?
S1 C21 C18 C19 4.6(4) . . . . ?
S1 C21 C22 C23 0.7(4) . . . . ?
C16 B1 N2 C0AA 177.1(4) . . . . ?
C16 B1 N2 C1 4.5(3) . . . . ?
C16 C15 C20 C19 1.5(5) . . . . ?
B1 C16 C17 C18 179.1(3) . . . . ?
B1 C16 C15 C1 1.8(4) . . . . ?
B1 C16 C15 C20 179.6(3) . . . . ?
B1 N2 C0AA C14 7.4(7) . . . . ?
B1 N2 C0AA C2 -173.0(4) . . . . ?
B1 N2 C1 C15 -4.2(4) . . . . ?
B1 N2 C1 N1 175.4(3) . . . . ?
C14 C0AA C2 N1 179.9(3) . . . . ?
C14 C0AA C2 C3 1.0(5) . . . . ?
C14 C9 C8 C7 -179.4(3) . . . . ?
C14 C9 C8 C3 0.2(5) . . . . ?
C14 C9 C10 C11 -2.1(5) . . . . ?
C14 C13 C12 C11 -0.9(5) . . . . ?
N4 C32 C28 C29 -5.5(4) . . . . ?
N4 C32 C28 C27 174.4(4) . . . . ?
N4 C7AA C45 C44 -4.7(5) . . . . ?
N4 C7AA C45 C40 174.8(3) . . . . ?
C44 C45 C40 C41 -1.4(5) . . . . ?
C44 C45 C40 C39 177.9(3) . . . . ?
C44 C43 C42 C41 0.1(6) . . . . ?
C37 C36 C35 C34 0.2(6) . . . . ?
C36 C37 C38 C39 0.1(6) . . . . ?
C36 C35 C34 C33 -172.7(3) . . . . ?
C36 C35 C34 C39 2.1(5) . . . . ?
C35 C34 C33 N3 0.3(6) . . . . ?
C35 C34 C33 C7AA 173.0(3) . . . . ?
C35 C34 C39 C40 179.3(3) . . . . ?
C35 C34 C39 C38 -3.2(5) . . . . ?
C34 C33 C7AA N4 -172.6(3) . . . . ?
C34 C33 C7AA C45 7.8(5) . . . . ?
C34 C39 C38 C37 2.2(5) . . . . ?
C33 N3 C32 N4 0.3(4) . . . . ?
C33 N3 C32 C28 -172.3(4) . . . . ?
C33 N3 C52 C53 89.3(4) . . . . ?
C33 N3 C52 C57 -89.6(4) . . . . ?
C33 C34 C39 C40 -5.3(5) . . . . ?
C33 C34 C39 C38 172.1(3) . . . . ?
C33 C7AA C45 C44 174.9(3) . . . . ?
C33 C7AA C45 C40 -5.6(5) . . . . ?
C32 N3 C33 C34 172.6(3) . . . . ?
C32 N3 C33 C7AA -1.2(4) . . . . ?
C32 N3 C52 C53 -87.0(4) . . . . ?
C32 N3 C52 C57 94.1(4) . . . . ?
C32 N4 B2 C29 -3.6(3) . . . . ?
C32 N4 B2 C60 -118.1(3) . . . . ?
C32 N4 B2 C61 112.1(3) . . . . ?
C32 N4 C7AA C33 -1.4(4) . . . . ?
C32 N4 C7AA C45 178.2(3) . . . . ?
C32 C28 C29 C30 -178.7(3) . . . . ?
C32 C28 C29 B2 2.7(4) . . . . ?
C32 C28 C27 C26 179.6(3) . . . . ?
C28 C29 C30 C31 -0.8(5) . . . . ?
C28 C29 B2 N4 0.3(4) . . . . ?
C28 C29 B2 C60 117.5(3) . . . . ?
C28 C29 B2 C61 -110.6(3) . . . . ?
C28 C27 C26 C31 -1.1(6) . . . . ?
C29 C28 C27 C26 -0.4(5) . . . . ?
C29 C30 C31 C24 178.8(3) . . . . ?
C29 C30 C31 C26 -0.6(5) . . . . ?
C30 C29 B2 N4 -178.0(3) . . . . ?
C30 C29 B2 C60 -60.8(5) . . . . ?
C30 C29 B2 C61 71.0(5) . . . . ?
C30 C31 C24 S1 8.9(4) . . . . ?
C30 C31 C24 C23 -166.2(3) . . . . ?
C30 C31 C26 C27 1.6(5) . . . . ?
C31 C24 C23 C22 174.2(3) . . . . ?
C24 S1 C21 C18 178.0(3) . . . . ?
C24 S1 C21 C22 -1.2(3) . . . . ?
C24 C31 C26 C27 -177.8(3) . . . . ?
C21 S1 C24 C31 -174.6(3) . . . . ?
C21 S1 C24 C23 1.4(3) . . . . ?
C21 C18 C17 C16 179.0(3) . . . . ?
C21 C18 C19 C20 -179.3(3) . . . . ?
C21 C22 C23 C24 0.4(4) . . . . ?
C18 C21 C22 C23 -178.4(3) . . . . ?
C17 C16 B1 N2 177.9(3) . . . . ?
C17 C16 B1 C58 -68.5(5) . . . . ?
C17 C16 B1 C59 62.3(4) . . . . ?
C17 C16 C15 C1 -179.6(3) . . . . ?
C17 C16 C15 C20 -1.8(5) . . . . ?
C17 C18 C19 C20 -0.9(5) . . . . ?
N2 C0AA C2 N1 0.3(4) . . . . ?
N2 C0AA C2 C3 -178.6(3) . . . . ?
N2 C1 C15 C16 1.6(4) . . . . ?
N2 C1 C15 C20 -176.0(3) . . . . ?
N2 C1 N1 C2 0.1(4) . . . . ?
N2 C1 N1 C46 -171.1(3) . . . . ?
C0AA C14 C9 C8 0.4(4) . . . . ?
C0AA C14 C9 C10 -179.4(3) . . . . ?
C0AA C14 C13 C12 -179.1(3) . . . . ?
C0AA N2 C1 C15 -179.5(3) . . . . ?
C0AA N2 C1 N1 0.1(4) . . . . ?
C0AA C2 C3 C8 -0.3(5) . . . . ?
C0AA C2 C3 C4 179.2(3) . . . . ?
C9 C14 C0AA N2 178.5(3) . . . . ?
C9 C14 C0AA C2 -1.0(5) . . . . ?
C9 C14 C13 C12 0.2(5) . . . . ?
C9 C8 C7 C6 -179.4(3) . . . . ?
C9 C8 C3 C2 -0.3(4) . . . . ?
C9 C8 C3 C4 -179.8(3) . . . . ?
C8 C9 C10 C11 178.0(3) . . . . ?
C8 C7 C6 C5 -1.0(6) . . . . ?
C8 C3 C4 C5 -0.6(5) . . . . ?
C7 C8 C3 C2 179.4(3) . . . . ?
C7 C8 C3 C4 -0.2(5) . . . . ?
C7 C6 C5 C4 0.1(6) . . . . ?
C6 C5 C4 C3 0.6(5) . . . . ?
C52 N3 C33 C34 -4.3(5) . . . . ?
C52 N3 C33 C7AA -178.0(3) . . . . ?
C52 N3 C32 N4 177.3(3) . . . . ?
C52 N3 C32 C28 4.7(6) . . . . ?
C52 C53 C54 C55 -1.8(6) . . . . ?
C53 C52 C57 C56 -0.5(6) . . . . ?
C53 C54 C55 C56 0.4(6) . . . . ?
C54 C55 C56 C57 1.0(6) . . . . ?
C55 C56 C57 C52 -1.0(6) . . . . ?
C57 C52 C53 C54 1.9(6) . . . . ?
B2 N4 C32 N3 -168.4(3) . . . . ?
B2 N4 C32 C28 5.9(4) . . . . ?
B2 N4 C7AA C33 161.8(4) . . . . ?
B2 N4 C7AA C45 -18.5(7) . . . . ?
B2 C29 C30 C31 177.5(3) . . . . ?
C27 C28 C29 C30 1.4(5) . . . . ?
C27 C28 C29 B2 -177.2(3) . . . . ?
C26 C31 C24 S1 -171.8(3) . . . . ?
C26 C31 C24 C23 13.2(5) . . . . ?
C58 B1 N2 C0AA 61.7(5) . . . . ?
C58 B1 N2 C1 -110.9(3) . . . . ?
C1 N2 C0AA C14 -179.9(3) . . . . ?
C1 N2 C0AA C2 -0.3(4) . . . . ?
C1 C15 C20 C19 178.7(3) . . . . ?
C1 N1 C2 C0AA -0.2(3) . . . . ?
C1 N1 C2 C3 178.6(3) . . . . ?
C1 N1 C46 C51 81.4(4) . . . . ?
C1 N1 C46 C47 -95.4(4) . . . . ?
C15 C16 B1 N2 -3.7(3) . . . . ?
C15 C16 B1 C58 109.9(3) . . . . ?
C15 C16 B1 C59 -119.3(3) . . . . ?
C15 C16 C17 C18 0.7(5) . . . . ?
C15 C1 N1 C2 179.5(4) . . . . ?
C15 C1 N1 C46 8.4(6) . . . . ?
C15 C20 C19 C18 -0.1(5) . . . . ?
C19 C18 C17 C16 0.6(5) . . . . ?
N1 C1 C15 C16 -177.9(4) . . . . ?
N1 C1 C15 C20 4.6(6) . . . . ?
N1 C2 C3 C8 -179.0(3) . . . . ?
N1 C2 C3 C4 0.6(6) . . . . ?
N1 C46 C51 C50 -178.5(3) . . . . ?
N1 C46 C47 C48 177.8(3) . . . . ?
C2 N1 C46 C51 -87.7(4) . . . . ?
C2 N1 C46 C47 95.6(4) . . . . ?
C2 C3 C4 C5 179.9(3) . . . . ?
C3 C8 C7 C6 1.0(5) . . . . ?
C13 C14 C0AA N2 -2.2(6) . . . . ?
C13 C14 C0AA C2 178.3(3) . . . . ?
C13 C14 C9 C8 -178.9(3) . . . . ?
C13 C14 C9 C10 1.3(5) . . . . ?
C13 C12 C11 C10 0.1(6) . . . . ?
C12 C11 C10 C9 1.5(6) . . . . ?
C10 C9 C8 C7 0.4(5) . . . . ?
C10 C9 C8 C3 -180.0(3) . . . . ?
C46 N1 C2 C0AA 170.1(3) . . . . ?
C46 N1 C2 C3 -11.0(5) . . . . ?
C46 C51 C50 C49 1.4(6) . . . . ?
C51 C46 C47 C48 1.1(5) . . . . ?
C51 C50 C49 C48 -0.3(7) . . . . ?
C50 C49 C48 C47 -0.4(7) . . . . ?
C49 C48 C47 C46 0.0(6) . . . . ?
C47 C46 C51 C50 -1.8(5) . . . . ?
C22 C21 C18 C17 5.2(5) . . . . ?
C22 C21 C18 C19 -176.4(3) . . . . ?
C7AA N4 C32 N3 0.7(4) . . . . ?
C7AA N4 C32 C28 174.9(3) . . . . ?
C7AA N4 B2 C29 -166.5(4) . . . . ?
C7AA N4 B2 C60 79.0(5) . . . . ?
C7AA N4 B2 C61 -50.8(6) . . . . ?
C7AA C45 C40 C41 179.1(3) . . . . ?
C7AA C45 C40 C39 -1.6(5) . . . . ?
C45 C44 C43 C42 -0.3(6) . . . . ?
C45 C40 C39 C34 7.2(5) . . . . ?
C45 C40 C39 C38 -170.2(3) . . . . ?
C43 C44 C45 C7AA -179.6(3) . . . . ?
C43 C44 C45 C40 1.0(5) . . . . ?
C43 C42 C41 C40 -0.6(6) . . . . ?
C42 C41 C40 C45 1.3(6) . . . . ?
C42 C41 C40 C39 -178.0(4) . . . . ?
C41 C40 C39 C34 -173.5(3) . . . . ?
C41 C40 C39 C38 9.1(5) . . . . ?
C40 C39 C38 C37 179.6(3) . . . . ?
C39 C34 C33 N3 -174.7(3) . . . . ?
C39 C34 C33 C7AA -2.0(5) . . . . ?
C38 C37 C36 C35 -1.3(6) . . . . ?
C59 B1 N2 C0AA -67.1(5) . . . . ?
C59 B1 N2 C1 120.3(3) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.202 0.284 0.238 151.1 43.9 ?
2 -0.202 0.716 0.762 151.1 43.9 ?

_shelx_SHELXL_version_number     2016/4
_olex2_submission_special_instructions 'No special instructions were received'
