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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mo_0115_1_0m_sq
_database_code_depnum_ccdc_archive 'CCDC 2033411'
loop_
_audit_author_name
_audit_author_address
'Yuan Liu'
;Guangdong University of Technology
China
;
_audit_update_record             
;
2020-09-23 deposited with the CCDC.	2020-12-14 downloaded from the CCDC.
;
_audit_creation_date             2020-01-16
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C64 H73 B N2'
_chemical_formula_sum            'C64 H73 B N2'
_chemical_formula_weight         881.05
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.8398(6)
_cell_length_b                   15.2680(9)
_cell_length_c                   17.4268(11)
_cell_angle_alpha                109.536(3)
_cell_angle_beta                 90.743(3)
_cell_angle_gamma                110.067(3)
_cell_volume                     2759.5(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9949
_cell_measurement_temperature    150.15
_cell_measurement_theta_max      26.305
_cell_measurement_theta_min      2.295
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.060
_exptl_absorpt_correction_T_max  0.0276
_exptl_absorpt_correction_T_min  0.0108
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0708 before and 0.0557 after correction. The Ratio of minimum to maximum transmission is 0.3913. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.060
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             952
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0617
_diffrn_reflns_av_unetI/netI     0.0492
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            48837
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.432
_diffrn_reflns_theta_min         2.128
_diffrn_ambient_temperature      150.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.988
_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_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6863
_reflns_number_total             11220
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 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    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.232
_refine_diff_density_min         -0.220
_refine_diff_density_rms         0.040
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     715
_refine_ls_number_reflns         11220
_refine_ls_number_restraints     156
_refine_ls_R_factor_all          0.1019
_refine_ls_R_factor_gt           0.0577
_refine_ls_restrained_S_all      1.029
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0791P)²+0.4685P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1417
_refine_ls_wR_factor_ref         0.1669
_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. Uiso/Uaniso restraints and constraints
Uanis(C17) \\sim Ueq, Uanis(C18) \\sim Ueq, Uanis(C19) \\sim Ueq, Uanis(C20)
\\sim Ueq, Uanis(C20A) \\sim Ueq, Uanis(C19A) \\sim Ueq, Uanis(C18A) \\sim Ueq,
Uanis(C41) \\sim Ueq, Uanis(C42) \\sim Ueq, Uanis(C40) \\sim Ueq, Uanis(C43)
\\sim Ueq, Uanis(C42A) \\sim Ueq, Uanis(C43A) \\sim Ueq, Uanis(C41A) \\sim Ueq:
with sigma of 0.01 and sigma for terminal atoms of 0.02
3. Rigid body (RIGU) restrains
 C40, C41, C41A, C42, C42A, C43, C43A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C17, C18, C18A, C19, C19A, C20, C20A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Sof(C18A)=Sof(H18D)=Sof(H18E)=Sof(H18F)=Sof(C19A)=Sof(H19D)=Sof(H19E)=
 Sof(H19F)=Sof(C20A)=Sof(H20D)=Sof(H20E)=Sof(H20F)=1-FVAR(1)
 Sof(C18)=Sof(H18A)=Sof(H18B)=Sof(H18C)=Sof(C19)=Sof(H19A)=Sof(H19B)=Sof(H19C)=
 Sof(C20)=Sof(H20A)=Sof(H20B)=Sof(H20C)=FVAR(1)
 Sof(C33A)=Sof(H33D)=Sof(H33E)=Sof(H33F)=Sof(C34A)=Sof(H34D)=Sof(H34E)=
 Sof(H34F)=Sof(C35A)=Sof(H35D)=Sof(H35E)=Sof(H35F)=1-FVAR(2)
 Sof(C33)=Sof(H33A)=Sof(H33B)=Sof(H33C)=Sof(C34)=Sof(H34A)=Sof(H34B)=Sof(H34C)=
 Sof(C35)=Sof(H35A)=Sof(H35B)=Sof(H35C)=FVAR(2)
 Sof(C41A)=Sof(H41D)=Sof(H41E)=Sof(H41F)=Sof(C42A)=Sof(H42D)=Sof(H42E)=
 Sof(H42F)=Sof(C43A)=Sof(H43D)=Sof(H43E)=Sof(H43F)=1-FVAR(3)
 Sof(C41)=Sof(H41A)=Sof(H41B)=Sof(H41C)=Sof(C42)=Sof(H42A)=Sof(H42B)=Sof(H42C)=
 Sof(C43)=Sof(H43A)=Sof(H43B)=Sof(H43C)=FVAR(3)
5.a Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C8(H8), C13(H13), C15(H15), C16(H16), C28(H28), C29(H29),
 C31(H31), C36(H36), C38(H38), C39(H39), C44(H44), C45(H45), C46(H46), C49(H49),
  C51(H51), C58(H58), C60(H60)
5.b Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C18(H18A,H18B,
 H18C), C18A(H18D,H18E,H18F), C19(H19A,H19B,H19C), C19A(H19D,H19E,H19F),
 C20(H20A,H20B,H20C), C20A(H20D,H20E,H20F), C33(H33A,H33B,H33C), C33A(H33D,H33E,
 H33F), C34(H34A,H34B,H34C), C34A(H34D,H34E,H34F), C35(H35A,H35B,H35C),
 C35A(H35D,H35E,H35F), C41(H41A,H41B,H41C), C41A(H41D,H41E,H41F), C42(H42A,H42B,
 H42C), C42A(H42D,H42E,H42F), C43(H43A,H43B,H43C), C43A(H43D,H43E,H43F),
 C53(H53A,H53B,H53C), C54(H54A,H54B,H54C), C55(H55A,H55B,H55C), C62(H62A,H62B,
 H62C), C63(H63A,H63B,H63C), C64(H64A,H64B,H64C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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 0.79717(15) 0.50564(12) 0.65959(10) 0.0402(4) Uani 1 1 d . . . . .
N2 N 0.61623(15) 0.32118(12) 0.36414(10) 0.0410(4) Uani 1 1 d . . . . .
C1 C 0.88374(17) 0.47867(15) 0.69084(12) 0.0393(4) Uani 1 1 d . . . . .
C2 C 0.89244(17) 0.51143(15) 0.77697(12) 0.0400(4) Uani 1 1 d . . . . .
C3 C 0.81039(18) 0.56469(15) 0.79982(12) 0.0400(5) Uani 1 1 d . . . . .
C4 C 0.75519(18) 0.56091(15) 0.72640(12) 0.0399(4) Uani 1 1 d . . . . .
C5 C 0.67109(19) 0.60586(16) 0.72784(13) 0.0453(5) Uani 1 1 d . . . . .
H5 H 0.633657 0.603591 0.678298 0.054 Uiso 1 1 calc R . . . .
C6 C 0.6431(2) 0.65408(16) 0.80326(14) 0.0470(5) Uani 1 1 d . . . . .
H6 H 0.585416 0.684907 0.804695 0.056 Uiso 1 1 calc R . . . .
C7 C 0.6968(2) 0.65934(16) 0.87807(13) 0.0463(5) Uani 1 1 d . . . . .
C8 C 0.78067(19) 0.61357(15) 0.87500(13) 0.0442(5) Uani 1 1 d . . . . .
H8 H 0.817943 0.615647 0.924513 0.053 Uiso 1 1 calc R . . . .
C9 C 0.6662(2) 0.71382(19) 0.96185(14) 0.0550(6) Uani 1 1 d . . . . .
C10 C 0.6096(3) 0.6379(2) 1.00363(18) 0.0788(9) Uani 1 1 d . . . . .
H10A H 0.532721 0.587813 0.970435 0.118 Uiso 1 1 calc GR . . . .
H10B H 0.594373 0.672736 1.058530 0.118 Uiso 1 1 calc GR . . . .
H10C H 0.665580 0.604772 1.008552 0.118 Uiso 1 1 calc GR . . . .
C11 C 0.5763(3) 0.7626(2) 0.95438(17) 0.0780(8) Uani 1 1 d . . . . .
H11A H 0.610286 0.811313 0.927724 0.117 Uiso 1 1 calc GR . . . .
H11B H 0.560551 0.796766 1.009317 0.117 Uiso 1 1 calc GR . . . .
H11C H 0.500040 0.711318 0.921266 0.117 Uiso 1 1 calc GR . . . .
C12 C 0.7828(3) 0.7938(2) 1.01734(17) 0.0792(8) Uani 1 1 d . . . . .
H12A H 0.839833 0.762304 1.024188 0.119 Uiso 1 1 calc GR . . . .
H12B H 0.763201 0.826915 1.071230 0.119 Uiso 1 1 calc GR . . . .
H12C H 0.820051 0.843392 0.992037 0.119 Uiso 1 1 calc GR . . . .
C13 C 0.97189(18) 0.49138(16) 0.82209(13) 0.0442(5) Uani 1 1 d . . . . .
H13 H 0.976015 0.512282 0.880229 0.053 Uiso 1 1 calc R . . . .
C14 C 1.04498(18) 0.44131(16) 0.78314(13) 0.0453(5) Uani 1 1 d . . . . .
C15 C 1.03572(19) 0.41178(16) 0.69706(14) 0.0462(5) Uani 1 1 d . . . . .
H15 H 1.086043 0.377920 0.669799 0.055 Uiso 1 1 calc R . . . .
C16 C 0.95728(18) 0.42945(15) 0.65010(13) 0.0417(5) Uani 1 1 d . . . . .
H16 H 0.953640 0.408722 0.591996 0.050 Uiso 1 1 calc R . . . .
C17 C 1.1343(2) 0.41955(19) 0.83156(15) 0.0570(6) Uani 1 1 d . U . . .
C18 C 1.2613(3) 0.4586(5) 0.8086(3) 0.104(2) Uani 0.777(6) 1 d . U P A 1
H18A H 1.259945 0.423851 0.749811 0.157 Uiso 0.777(6) 1 calc GR . P A 1
H18B H 1.318783 0.446395 0.840824 0.157 Uiso 0.777(6) 1 calc GR . P A 1
H18C H 1.286664 0.530535 0.820331 0.157 Uiso 0.777(6) 1 calc GR . P A 1
C18A C 1.2252(17) 0.5188(12) 0.8878(13) 0.105(6) Uani 0.223(6) 1 d . U P A 2
H18D H 1.272556 0.555035 0.854785 0.157 Uiso 0.223(6) 1 calc GR . P A 2
H18E H 1.279899 0.507538 0.922946 0.157 Uiso 0.223(6) 1 calc GR . P A 2
H18F H 1.182163 0.558300 0.922271 0.157 Uiso 0.223(6) 1 calc GR . P A 2
C19 C 1.1420(5) 0.4683(5) 0.9240(3) 0.104(2) Uani 0.777(6) 1 d . U P A 1
H19A H 1.164979 0.540655 0.938916 0.156 Uiso 0.777(6) 1 calc GR . P A 1
H19B H 1.203107 0.455194 0.952096 0.156 Uiso 0.777(6) 1 calc GR . P A 1
H19C H 1.062709 0.440688 0.940693 0.156 Uiso 0.777(6) 1 calc GR . P A 1
C19A C 1.0593(15) 0.3650(15) 0.8878(10) 0.091(5) Uani 0.223(6) 1 d . U P A 2
H19D H 1.027588 0.410196 0.927430 0.136 Uiso 0.223(6) 1 calc GR . P A 2
H19E H 1.112394 0.346103 0.917459 0.136 Uiso 0.223(6) 1 calc GR . P A 2
H19F H 0.991542 0.304853 0.853372 0.136 Uiso 0.223(6) 1 calc GR . P A 2
C20 C 1.0931(5) 0.3076(3) 0.8099(3) 0.0946(17) Uani 0.777(6) 1 d . U P A 1
H20A H 1.014734 0.283358 0.828858 0.142 Uiso 0.777(6) 1 calc GR . P A 1
H20B H 1.153466 0.292439 0.836673 0.142 Uiso 0.777(6) 1 calc GR . P A 1
H20C H 1.084252 0.274556 0.750102 0.142 Uiso 0.777(6) 1 calc GR . P A 1
C20A C 1.1835(14) 0.3434(13) 0.7787(9) 0.082(5) Uani 0.223(6) 1 d . U P A 2
H20D H 1.116431 0.286067 0.740422 0.123 Uiso 0.223(6) 1 calc GR . P A 2
H20E H 1.223093 0.320947 0.813967 0.123 Uiso 0.223(6) 1 calc GR . P A 2
H20F H 1.242635 0.374122 0.747506 0.123 Uiso 0.223(6) 1 calc GR . P A 2
C21 C 0.76721(17) 0.49489(15) 0.57601(12) 0.0379(4) Uani 1 1 d . . . . .
C22 C 0.70577(17) 0.40091(14) 0.51260(12) 0.0367(4) Uani 1 1 d . . . . .
C23 C 0.67821(18) 0.40739(15) 0.43563(12) 0.0398(4) Uani 1 1 d . . . . .
C24 C 0.49347(18) 0.26103(15) 0.34820(12) 0.0396(4) Uani 1 1 d . . . . .
C25 C 0.46767(18) 0.18917(15) 0.26796(12) 0.0396(4) Uani 1 1 d . . . . .
C26 C 0.58016(18) 0.20873(15) 0.23281(13) 0.0411(5) Uani 1 1 d . . . . .
C27 C 0.66810(19) 0.29204(15) 0.29310(12) 0.0413(5) Uani 1 1 d . . . . .
C28 C 0.78569(19) 0.33159(16) 0.27797(13) 0.0464(5) Uani 1 1 d . . . . .
H28 H 0.844612 0.388913 0.318233 0.056 Uiso 1 1 calc R . . . .
C29 C 0.8147(2) 0.28530(16) 0.20273(14) 0.0482(5) Uani 1 1 d . . . . .
H29 H 0.895593 0.311429 0.192111 0.058 Uiso 1 1 calc R . . . .
C30 C 0.73027(19) 0.20119(16) 0.14090(13) 0.0455(5) Uani 1 1 d . . . . .
C31 C 0.61214(19) 0.16370(16) 0.15703(13) 0.0443(5) Uani 1 1 d . . . . .
H31 H 0.552948 0.107176 0.116278 0.053 Uiso 1 1 calc R . . . .
C32 C 0.7686(2) 0.15297(18) 0.05880(14) 0.0528(6) Uani 1 1 d . . . . .
C33 C 0.8285(5) 0.2361(4) 0.0215(3) 0.0752(16) Uani 0.619(5) 1 d . . P B 1
H33A H 0.769219 0.264661 0.012457 0.113 Uiso 0.619(5) 1 calc GR . P B 1
H33B H 0.854272 0.206465 -0.031013 0.113 Uiso 0.619(5) 1 calc GR . P B 1
H33C H 0.899270 0.288938 0.059852 0.113 Uiso 0.619(5) 1 calc GR . P B 1
C33A C 0.8951(7) 0.2026(6) 0.0498(5) 0.073(3) Uani 0.381(5) 1 d . . P B 2
H33D H 0.910400 0.272617 0.058122 0.109 Uiso 0.381(5) 1 calc GR . P B 2
H33E H 0.909913 0.168781 -0.005519 0.109 Uiso 0.381(5) 1 calc GR . P B 2
H33F H 0.949570 0.199473 0.090820 0.109 Uiso 0.381(5) 1 calc GR . P B 2
C34 C 0.8669(5) 0.1150(4) 0.0751(3) 0.0788(17) Uani 0.619(5) 1 d . . P B 1
H34A H 0.934739 0.170455 0.114221 0.118 Uiso 0.619(5) 1 calc GR . P B 1
H34B H 0.895932 0.087700 0.023321 0.118 Uiso 0.619(5) 1 calc GR . P B 1
H34C H 0.832991 0.062625 0.098057 0.118 Uiso 0.619(5) 1 calc GR . P B 1
C34A C 0.7456(7) 0.0406(5) 0.0479(5) 0.068(2) Uani 0.381(5) 1 d . . P B 2
H34D H 0.797126 0.039424 0.091800 0.102 Uiso 0.381(5) 1 calc GR . P B 2
H34E H 0.765468 0.006717 -0.005637 0.102 Uiso 0.381(5) 1 calc GR . P B 2
H34F H 0.660031 0.006069 0.050954 0.102 Uiso 0.381(5) 1 calc GR . P B 2
C35 C 0.6669(4) 0.0716(5) -0.0027(3) 0.082(2) Uani 0.619(5) 1 d . . P B 1
H35A H 0.630244 0.017723 0.018368 0.123 Uiso 0.619(5) 1 calc GR . P B 1
H35B H 0.697502 0.045552 -0.054074 0.123 Uiso 0.619(5) 1 calc GR . P B 1
H35C H 0.605563 0.097609 -0.013084 0.123 Uiso 0.619(5) 1 calc GR . P B 1
C35A C 0.6799(7) 0.1460(8) -0.0119(4) 0.068(2) Uani 0.381(5) 1 d . . P B 2
H35D H 0.596242 0.108515 -0.007195 0.102 Uiso 0.381(5) 1 calc GR . P B 2
H35E H 0.700132 0.111532 -0.065191 0.102 Uiso 0.381(5) 1 calc GR . P B 2
H35F H 0.687704 0.213422 -0.007876 0.102 Uiso 0.381(5) 1 calc GR . P B 2
C36 C 0.34991(19) 0.12157(16) 0.23716(13) 0.0440(5) Uani 1 1 d . . . . .
H36 H 0.332794 0.072632 0.183297 0.053 Uiso 1 1 calc R . . . .
C37 C 0.25647(19) 0.12469(16) 0.28437(14) 0.0455(5) Uani 1 1 d . . . . .
C38 C 0.2854(2) 0.19804(16) 0.36361(13) 0.0468(5) Uani 1 1 d . . . . .
H38 H 0.222041 0.201195 0.396093 0.056 Uiso 1 1 calc R . . . .
C39 C 0.40214(19) 0.26594(15) 0.39645(13) 0.0430(5) Uani 1 1 d . . . . .
H39 H 0.419200 0.314508 0.450475 0.052 Uiso 1 1 calc R . . . .
C40 C 0.1259(2) 0.05294(18) 0.24898(16) 0.0605(6) Uani 1 1 d . U . . .
C41 C 0.1199(5) -0.0544(3) 0.2265(5) 0.096(3) Uani 0.626(8) 1 d . U P C 1
H41A H 0.039196 -0.100954 0.196981 0.144 Uiso 0.626(8) 1 calc GR . P C 1
H41B H 0.135176 -0.066364 0.276802 0.144 Uiso 0.626(8) 1 calc GR . P C 1
H41C H 0.181647 -0.064617 0.191306 0.144 Uiso 0.626(8) 1 calc GR . P C 1
C41A C 0.0789(12) -0.0083(10) 0.3093(7) 0.147(7) Uani 0.374(8) 1 d . U P C 2
H41D H 0.138868 -0.035604 0.319687 0.220 Uiso 0.374(8) 1 calc GR . P C 2
H41E H 0.001122 -0.063205 0.283376 0.220 Uiso 0.374(8) 1 calc GR . P C 2
H41F H 0.068117 0.036609 0.361536 0.220 Uiso 0.374(8) 1 calc GR . P C 2
C42 C 0.0955(5) 0.0600(6) 0.1633(4) 0.102(2) Uani 0.626(8) 1 d . U P C 1
H42A H 0.155266 0.045431 0.127770 0.153 Uiso 0.626(8) 1 calc GR . P C 1
H42B H 0.098464 0.127546 0.171762 0.153 Uiso 0.626(8) 1 calc GR . P C 1
H42C H 0.014032 0.011380 0.137190 0.153 Uiso 0.626(8) 1 calc GR . P C 1
C42A C 0.1067(7) -0.0186(8) 0.1664(6) 0.085(4) Uani 0.374(8) 1 d . U P C 2
H42D H 0.147704 -0.064707 0.165605 0.127 Uiso 0.374(8) 1 calc GR . P C 2
H42E H 0.139894 0.016748 0.129247 0.127 Uiso 0.374(8) 1 calc GR . P C 2
H42F H 0.019397 -0.056326 0.148417 0.127 Uiso 0.374(8) 1 calc GR . P C 2
C43 C 0.0356(4) 0.0742(5) 0.2990(4) 0.100(3) Uani 0.626(8) 1 d . U P C 1
H43A H -0.045711 0.031288 0.268430 0.150 Uiso 0.626(8) 1 calc GR . P C 1
H43B H 0.045996 0.144466 0.312990 0.150 Uiso 0.626(8) 1 calc GR . P C 1
H43C H 0.045202 0.061150 0.349629 0.150 Uiso 0.626(8) 1 calc GR . P C 1
C43A C 0.0510(9) 0.1190(10) 0.2437(11) 0.135(6) Uani 0.374(8) 1 d . U P C 2
H43D H -0.018510 0.079206 0.199807 0.202 Uiso 0.374(8) 1 calc GR . P C 2
H43E H 0.103161 0.176977 0.231658 0.202 Uiso 0.374(8) 1 calc GR . P C 2
H43F H 0.021675 0.142030 0.296293 0.202 Uiso 0.374(8) 1 calc GR . P C 2
C44 C 0.7094(2) 0.49764(16) 0.42345(13) 0.0459(5) Uani 1 1 d . . . . .
H44 H 0.687505 0.498182 0.371024 0.055 Uiso 1 1 calc R . . . .
C45 C 0.7720(2) 0.58639(16) 0.48701(13) 0.0486(5) Uani 1 1 d . . . . .
H45 H 0.794934 0.648112 0.478507 0.058 Uiso 1 1 calc R . . . .
C46 C 0.80094(19) 0.58438(15) 0.56302(13) 0.0443(5) Uani 1 1 d . . . . .
H46 H 0.844581 0.645199 0.607085 0.053 Uiso 1 1 calc R . . . .
C47 C 0.64832(18) 0.28673(15) 0.61110(13) 0.0430(5) Uani 1 1 d . . . . .
C48 C 0.71083(18) 0.24030(16) 0.64461(13) 0.0453(5) Uani 1 1 d . . . . .
C49 C 0.7096(2) 0.25033(17) 0.72709(15) 0.0531(6) Uani 1 1 d . . . . .
H49 H 0.754457 0.221173 0.749310 0.064 Uiso 1 1 calc R . . . .
C50 C 0.6457(2) 0.30106(19) 0.77795(14) 0.0545(6) Uani 1 1 d . . . . .
C51 C 0.5751(2) 0.33731(18) 0.74268(14) 0.0517(6) Uani 1 1 d . . . . .
H51 H 0.525252 0.367502 0.775186 0.062 Uiso 1 1 calc R . . . .
C52 C 0.57477(18) 0.33099(16) 0.66136(13) 0.0455(5) Uani 1 1 d . . . . .
C53 C 0.48918(19) 0.36827(17) 0.62793(14) 0.0494(5) Uani 1 1 d . . . . .
H53A H 0.530217 0.404611 0.593094 0.074 Uiso 1 1 calc GR . . . .
H53B H 0.465173 0.413051 0.673765 0.074 Uiso 1 1 calc GR . . . .
H53C H 0.416760 0.311265 0.595285 0.074 Uiso 1 1 calc GR . . . .
C54 C 0.6565(3) 0.3179(2) 0.86839(16) 0.0735(8) Uani 1 1 d . . . . .
H54A H 0.741057 0.357633 0.893958 0.110 Uiso 1 1 calc GR . . . .
H54B H 0.631096 0.253275 0.875635 0.110 Uiso 1 1 calc GR . . . .
H54C H 0.604260 0.353714 0.894419 0.110 Uiso 1 1 calc GR . . . .
C55 C 0.7837(2) 0.18240(17) 0.59652(15) 0.0546(6) Uani 1 1 d . . . . .
H55A H 0.728586 0.119892 0.554879 0.082 Uiso 1 1 calc GR . . . .
H55B H 0.830033 0.167223 0.634000 0.082 Uiso 1 1 calc GR . . . .
H55C H 0.839803 0.222458 0.569447 0.082 Uiso 1 1 calc GR . . . .
C56 C 0.66311(18) 0.19855(15) 0.44939(13) 0.0413(5) Uani 1 1 d . . . . .
C57 C 0.7577(2) 0.19408(16) 0.40059(14) 0.0462(5) Uani 1 1 d . . . . .
C58 C 0.7398(2) 0.10939(17) 0.33159(15) 0.0564(6) Uani 1 1 d . . . . .
H58 H 0.803825 0.108157 0.299480 0.068 Uiso 1 1 calc R . . . .
C59 C 0.6333(3) 0.02735(18) 0.30779(16) 0.0619(6) Uani 1 1 d . . . . .
C60 C 0.5427(2) 0.02895(17) 0.35735(15) 0.0565(6) Uani 1 1 d . . . . .
H60 H 0.469452 -0.028001 0.342844 0.068 Uiso 1 1 calc R . . . .
C61 C 0.5558(2) 0.11119(15) 0.42757(14) 0.0460(5) Uani 1 1 d . . . . .
C62 C 0.4514(2) 0.10369(17) 0.47706(15) 0.0540(6) Uani 1 1 d . . . . .
H62A H 0.468232 0.085083 0.523392 0.081 Uiso 1 1 calc GR . . . .
H62B H 0.376504 0.052714 0.441940 0.081 Uiso 1 1 calc GR . . . .
H62C H 0.441715 0.168416 0.497972 0.081 Uiso 1 1 calc GR . . . .
C63 C 0.6128(3) -0.0606(2) 0.2286(2) 0.0955(11) Uani 1 1 d . . . . .
H63A H 0.558451 -0.058459 0.186979 0.143 Uiso 1 1 calc GR . . . .
H63B H 0.575960 -0.123074 0.238752 0.143 Uiso 1 1 calc GR . . . .
H63C H 0.690820 -0.057166 0.208930 0.143 Uiso 1 1 calc GR . . . .
C64 C 0.88164(19) 0.27649(18) 0.42388(14) 0.0519(6) Uani 1 1 d . . . . .
H64A H 0.873069 0.341253 0.449069 0.078 Uiso 1 1 calc GR . . . .
H64B H 0.920753 0.275075 0.374489 0.078 Uiso 1 1 calc GR . . . .
H64C H 0.931578 0.266681 0.463194 0.078 Uiso 1 1 calc GR . . . .
B1 B 0.6710(2) 0.29456(18) 0.52439(15) 0.0401(5) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C1 1.394(2) . ?
N1 C4 1.400(3) . ?
N1 C21 1.436(2) . ?
N2 C23 1.428(3) . ?
N2 C24 1.391(3) . ?
N2 C27 1.395(3) . ?
C1 C2 1.404(3) . ?
C1 C16 1.391(3) . ?
C2 C3 1.449(3) . ?
C2 C13 1.391(3) . ?
C3 C4 1.404(3) . ?
C3 C8 1.391(3) . ?
C4 C5 1.386(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.382(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.408(3) . ?
C7 C8 1.389(3) . ?
C7 C9 1.537(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.539(4) . ?
C9 C11 1.520(3) . ?
C9 C12 1.534(4) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13 0.9500 . ?
C13 C14 1.384(3) . ?
C14 C15 1.405(3) . ?
C14 C17 1.532(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.380(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.529(5) . ?
C17 C18A 1.508(15) . ?
C17 C19 1.519(5) . ?
C17 C19A 1.583(15) . ?
C17 C20 1.514(5) . ?
C17 C20A 1.517(13) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C18A H18D 0.9800 . ?
C18A H18E 0.9800 . ?
C18A H18F 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C19A H19D 0.9800 . ?
C19A H19E 0.9800 . ?
C19A H19F 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C20A H20D 0.9800 . ?
C20A H20E 0.9800 . ?
C20A H20F 0.9800 . ?
C21 C22 1.418(3) . ?
C21 C46 1.383(3) . ?
C22 C23 1.419(3) . ?
C22 B1 1.617(3) . ?
C23 C44 1.389(3) . ?
C24 C25 1.409(3) . ?
C24 C39 1.385(3) . ?
C25 C26 1.452(3) . ?
C25 C36 1.386(3) . ?
C26 C27 1.405(3) . ?
C26 C31 1.394(3) . ?
C27 C28 1.383(3) . ?
C28 H28 0.9500 . ?
C28 C29 1.377(3) . ?
C29 H29 0.9500 . ?
C29 C30 1.405(3) . ?
C30 C31 1.390(3) . ?
C30 C32 1.529(3) . ?
C31 H31 0.9500 . ?
C32 C33 1.576(5) . ?
C32 C33A 1.466(7) . ?
C32 C34 1.527(5) . ?
C32 C34A 1.586(7) . ?
C32 C35 1.481(5) . ?
C32 C35A 1.560(7) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C33A H33D 0.9800 . ?
C33A H33E 0.9800 . ?
C33A H33F 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C34A H34D 0.9800 . ?
C34A H34E 0.9800 . ?
C34A H34F 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C35A H35D 0.9800 . ?
C35A H35E 0.9800 . ?
C35A H35F 0.9800 . ?
C36 H36 0.9500 . ?
C36 C37 1.392(3) . ?
C37 C38 1.403(3) . ?
C37 C40 1.527(3) . ?
C38 H38 0.9500 . ?
C38 C39 1.383(3) . ?
C39 H39 0.9500 . ?
C40 C41 1.528(5) . ?
C40 C41A 1.614(10) . ?
C40 C42 1.578(6) . ?
C40 C42A 1.444(8) . ?
C40 C43 1.442(5) . ?
C40 C43A 1.577(12) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C41A H41D 0.9800 . ?
C41A H41E 0.9800 . ?
C41A H41F 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C42A H42D 0.9800 . ?
C42A H42E 0.9800 . ?
C42A H42F 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C43A H43D 0.9800 . ?
C43A H43E 0.9800 . ?
C43A H43F 0.9800 . ?
C44 H44 0.9500 . ?
C44 C45 1.378(3) . ?
C45 H45 0.9500 . ?
C45 C46 1.377(3) . ?
C46 H46 0.9500 . ?
C47 C48 1.420(3) . ?
C47 C52 1.418(3) . ?
C47 B1 1.575(3) . ?
C48 C49 1.394(3) . ?
C48 C55 1.508(3) . ?
C49 H49 0.9500 . ?
C49 C50 1.385(3) . ?
C50 C51 1.384(3) . ?
C50 C54 1.506(3) . ?
C51 H51 0.9500 . ?
C51 C52 1.388(3) . ?
C52 C53 1.514(3) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 C57 1.422(3) . ?
C56 C61 1.422(3) . ?
C56 B1 1.577(3) . ?
C57 C58 1.388(3) . ?
C57 C64 1.509(3) . ?
C58 H58 0.9500 . ?
C58 C59 1.373(3) . ?
C59 C60 1.387(4) . ?
C59 C63 1.515(4) . ?
C60 H60 0.9500 . ?
C60 C61 1.390(3) . ?
C61 C62 1.510(3) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?

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 C4 107.75(16) . . ?
C1 N1 C21 127.96(17) . . ?
C4 N1 C21 123.61(16) . . ?
C24 N2 C23 127.25(17) . . ?
C24 N2 C27 108.35(16) . . ?
C27 N2 C23 123.87(16) . . ?
N1 C1 C2 109.42(17) . . ?
C16 C1 N1 129.95(19) . . ?
C16 C1 C2 120.61(18) . . ?
C1 C2 C3 106.73(17) . . ?
C13 C2 C1 119.97(19) . . ?
C13 C2 C3 133.28(19) . . ?
C4 C3 C2 106.70(17) . . ?
C8 C3 C2 133.20(19) . . ?
C8 C3 C4 120.10(18) . . ?
N1 C4 C3 109.30(17) . . ?
C5 C4 N1 130.07(18) . . ?
C5 C4 C3 120.62(19) . . ?
C4 C5 H5 120.9 . . ?
C6 C5 C4 118.24(19) . . ?
C6 C5 H5 120.9 . . ?
C5 C6 H6 118.7 . . ?
C5 C6 C7 122.6(2) . . ?
C7 C6 H6 118.7 . . ?
C6 C7 C9 122.41(19) . . ?
C8 C7 C6 118.04(19) . . ?
C8 C7 C9 119.54(19) . . ?
C3 C8 H8 119.8 . . ?
C7 C8 C3 120.37(19) . . ?
C7 C8 H8 119.8 . . ?
C7 C9 C10 109.0(2) . . ?
C11 C9 C7 112.8(2) . . ?
C11 C9 C10 107.9(2) . . ?
C11 C9 C12 109.1(2) . . ?
C12 C9 C7 109.8(2) . . ?
C12 C9 C10 108.1(2) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C2 C13 H13 119.7 . . ?
C14 C13 C2 120.7(2) . . ?
C14 C13 H13 119.7 . . ?
C13 C14 C15 117.66(19) . . ?
C13 C14 C17 121.7(2) . . ?
C15 C14 C17 120.68(19) . . ?
C14 C15 H15 118.3 . . ?
C16 C15 C14 123.4(2) . . ?
C16 C15 H15 118.3 . . ?
C1 C16 H16 121.2 . . ?
C15 C16 C1 117.66(19) . . ?
C15 C16 H16 121.2 . . ?
C14 C17 C19A 106.9(5) . . ?
C18 C17 C14 109.6(2) . . ?
C18A C17 C14 107.4(5) . . ?
C18A C17 C19A 107.4(12) . . ?
C18A C17 C20A 117.6(11) . . ?
C19 C17 C14 112.6(2) . . ?
C19 C17 C18 108.1(4) . . ?
C20 C17 C14 108.8(2) . . ?
C20 C17 C18 109.4(4) . . ?
C20 C17 C19 108.3(4) . . ?
C20A C17 C14 114.0(5) . . ?
C20A C17 C19A 102.8(10) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C18A H18D 109.5 . . ?
C17 C18A H18E 109.5 . . ?
C17 C18A H18F 109.5 . . ?
H18D C18A H18E 109.5 . . ?
H18D C18A H18F 109.5 . . ?
H18E C18A H18F 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C19A H19D 109.5 . . ?
C17 C19A H19E 109.5 . . ?
C17 C19A H19F 109.5 . . ?
H19D C19A H19E 109.5 . . ?
H19D C19A H19F 109.5 . . ?
H19E C19A H19F 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C17 C20A H20D 109.5 . . ?
C17 C20A H20E 109.5 . . ?
C17 C20A H20F 109.5 . . ?
H20D C20A H20E 109.5 . . ?
H20D C20A H20F 109.5 . . ?
H20E C20A H20F 109.5 . . ?
C22 C21 N1 123.00(17) . . ?
C46 C21 N1 114.14(17) . . ?
C46 C21 C22 122.84(18) . . ?
C21 C22 C23 113.95(17) . . ?
C21 C22 B1 124.19(17) . . ?
C23 C22 B1 121.85(18) . . ?
C22 C23 N2 122.54(18) . . ?
C44 C23 N2 114.49(18) . . ?
C44 C23 C22 122.97(19) . . ?
N2 C24 C25 108.98(17) . . ?
C39 C24 N2 130.16(19) . . ?
C39 C24 C25 120.81(19) . . ?
C24 C25 C26 106.80(17) . . ?
C36 C25 C24 119.75(18) . . ?
C36 C25 C26 133.36(19) . . ?
C27 C26 C25 106.54(18) . . ?
C31 C26 C25 133.75(19) . . ?
C31 C26 C27 119.71(19) . . ?
N2 C27 C26 109.20(18) . . ?
C28 C27 N2 129.74(19) . . ?
C28 C27 C26 121.05(19) . . ?
C27 C28 H28 121.0 . . ?
C29 C28 C27 117.9(2) . . ?
C29 C28 H28 121.0 . . ?
C28 C29 H29 118.5 . . ?
C28 C29 C30 123.1(2) . . ?
C30 C29 H29 118.5 . . ?
C29 C30 C32 120.46(19) . . ?
C31 C30 C29 118.0(2) . . ?
C31 C30 C32 121.57(19) . . ?
C26 C31 H31 119.9 . . ?
C30 C31 C26 120.26(19) . . ?
C30 C31 H31 119.9 . . ?
C30 C32 C33 108.5(2) . . ?
C30 C32 C34A 107.7(3) . . ?
C30 C32 C35A 108.3(3) . . ?
C33A C32 C30 115.4(3) . . ?
C33A C32 C34A 109.2(5) . . ?
C33A C32 C35A 110.6(5) . . ?
C34 C32 C30 108.6(2) . . ?
C34 C32 C33 106.9(3) . . ?
C35 C32 C30 113.9(2) . . ?
C35 C32 C33 108.1(4) . . ?
C35 C32 C34 110.7(4) . . ?
C35A C32 C34A 105.1(5) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C33A H33D 109.5 . . ?
C32 C33A H33E 109.5 . . ?
C32 C33A H33F 109.5 . . ?
H33D C33A H33E 109.5 . . ?
H33D C33A H33F 109.5 . . ?
H33E C33A H33F 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C32 C34A H34D 109.5 . . ?
C32 C34A H34E 109.5 . . ?
C32 C34A H34F 109.5 . . ?
H34D C34A H34E 109.5 . . ?
H34D C34A H34F 109.5 . . ?
H34E C34A H34F 109.5 . . ?
C32 C35 H35A 109.5 . . ?
C32 C35 H35B 109.5 . . ?
C32 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C32 C35A H35D 109.5 . . ?
C32 C35A H35E 109.5 . . ?
C32 C35A H35F 109.5 . . ?
H35D C35A H35E 109.5 . . ?
H35D C35A H35F 109.5 . . ?
H35E C35A H35F 109.5 . . ?
C25 C36 H36 119.7 . . ?
C25 C36 C37 120.63(19) . . ?
C37 C36 H36 119.7 . . ?
C36 C37 C38 118.0(2) . . ?
C36 C37 C40 120.5(2) . . ?
C38 C37 C40 121.43(19) . . ?
C37 C38 H38 118.6 . . ?
C39 C38 C37 122.8(2) . . ?
C39 C38 H38 118.6 . . ?
C24 C39 H39 121.0 . . ?
C38 C39 C24 118.02(19) . . ?
C38 C39 H39 121.0 . . ?
C37 C40 C41 109.0(3) . . ?
C37 C40 C41A 107.5(4) . . ?
C37 C40 C42 107.5(3) . . ?
C37 C40 C43A 106.7(5) . . ?
C41 C40 C42 103.7(5) . . ?
C42A C40 C37 116.6(4) . . ?
C42A C40 C41A 108.0(7) . . ?
C42A C40 C43A 104.9(7) . . ?
C43 C40 C37 114.8(3) . . ?
C43 C40 C41 113.4(4) . . ?
C43 C40 C42 107.7(4) . . ?
C43A C40 C41A 113.4(10) . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C41A H41D 109.5 . . ?
C40 C41A H41E 109.5 . . ?
C40 C41A H41F 109.5 . . ?
H41D C41A H41E 109.5 . . ?
H41D C41A H41F 109.5 . . ?
H41E C41A H41F 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C40 C42A H42D 109.5 . . ?
C40 C42A H42E 109.5 . . ?
C40 C42A H42F 109.5 . . ?
H42D C42A H42E 109.5 . . ?
H42D C42A H42F 109.5 . . ?
H42E C42A H42F 109.5 . . ?
C40 C43 H43A 109.5 . . ?
C40 C43 H43B 109.5 . . ?
C40 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C40 C43A H43D 109.5 . . ?
C40 C43A H43E 109.5 . . ?
C40 C43A H43F 109.5 . . ?
H43D C43A H43E 109.5 . . ?
H43D C43A H43F 109.5 . . ?
H43E C43A H43F 109.5 . . ?
C23 C44 H44 119.8 . . ?
C45 C44 C23 120.3(2) . . ?
C45 C44 H44 119.8 . . ?
C44 C45 H45 120.5 . . ?
C46 C45 C44 119.1(2) . . ?
C46 C45 H45 120.5 . . ?
C21 C46 H46 119.6 . . ?
C45 C46 C21 120.8(2) . . ?
C45 C46 H46 119.6 . . ?
C48 C47 B1 119.53(19) . . ?
C52 C47 C48 117.25(19) . . ?
C52 C47 B1 123.04(19) . . ?
C47 C48 C55 123.61(19) . . ?
C49 C48 C47 119.5(2) . . ?
C49 C48 C55 116.9(2) . . ?
C48 C49 H49 118.6 . . ?
C50 C49 C48 122.7(2) . . ?
C50 C49 H49 118.6 . . ?
C49 C50 C54 120.6(2) . . ?
C51 C50 C49 117.4(2) . . ?
C51 C50 C54 122.0(2) . . ?
C50 C51 H51 118.9 . . ?
C50 C51 C52 122.1(2) . . ?
C52 C51 H51 118.9 . . ?
C47 C52 C53 121.82(19) . . ?
C51 C52 C47 120.5(2) . . ?
C51 C52 C53 117.6(2) . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C50 C54 H54A 109.5 . . ?
C50 C54 H54B 109.5 . . ?
C50 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C48 C55 H55A 109.5 . . ?
C48 C55 H55B 109.5 . . ?
C48 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C57 C56 C61 117.15(19) . . ?
C57 C56 B1 123.54(18) . . ?
C61 C56 B1 119.31(18) . . ?
C56 C57 C64 122.13(19) . . ?
C58 C57 C56 119.9(2) . . ?
C58 C57 C64 117.9(2) . . ?
C57 C58 H58 118.6 . . ?
C59 C58 C57 122.8(2) . . ?
C59 C58 H58 118.6 . . ?
C58 C59 C60 117.7(2) . . ?
C58 C59 C63 121.5(3) . . ?
C60 C59 C63 120.7(3) . . ?
C59 C60 H60 118.9 . . ?
C59 C60 C61 122.1(2) . . ?
C61 C60 H60 118.9 . . ?
C56 C61 C62 122.61(19) . . ?
C60 C61 C56 120.1(2) . . ?
C60 C61 C62 117.3(2) . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C59 C63 H63A 109.5 . . ?
C59 C63 H63B 109.5 . . ?
C59 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C57 C64 H64A 109.5 . . ?
C57 C64 H64B 109.5 . . ?
C57 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C47 B1 C22 120.33(18) . . ?
C47 B1 C56 119.63(18) . . ?
C56 B1 C22 120.02(18) . . ?

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 C2 C3 -2.3(2) . . . . ?
N1 C1 C2 C13 178.82(18) . . . . ?
N1 C1 C16 C15 -179.7(2) . . . . ?
N1 C4 C5 C6 178.1(2) . . . . ?
N1 C21 C22 C23 176.23(17) . . . . ?
N1 C21 C22 B1 -4.8(3) . . . . ?
N1 C21 C46 C45 -176.27(19) . . . . ?
N2 C23 C44 C45 -178.52(19) . . . . ?
N2 C24 C25 C26 -1.6(2) . . . . ?
N2 C24 C25 C36 -178.63(18) . . . . ?
N2 C24 C39 C38 177.47(19) . . . . ?
N2 C27 C28 C29 177.1(2) . . . . ?
C1 N1 C4 C3 -3.0(2) . . . . ?
C1 N1 C4 C5 178.6(2) . . . . ?
C1 N1 C21 C22 70.5(3) . . . . ?
C1 N1 C21 C46 -110.9(2) . . . . ?
C1 C2 C3 C4 0.5(2) . . . . ?
C1 C2 C3 C8 -179.7(2) . . . . ?
C1 C2 C13 C14 1.5(3) . . . . ?
C2 C1 C16 C15 1.8(3) . . . . ?
C2 C3 C4 N1 1.5(2) . . . . ?
C2 C3 C4 C5 -179.92(18) . . . . ?
C2 C3 C8 C7 179.9(2) . . . . ?
C2 C13 C14 C15 0.0(3) . . . . ?
C2 C13 C14 C17 179.2(2) . . . . ?
C3 C2 C13 C14 -177.0(2) . . . . ?
C3 C4 C5 C6 -0.1(3) . . . . ?
C4 N1 C1 C2 3.3(2) . . . . ?
C4 N1 C1 C16 -175.3(2) . . . . ?
C4 N1 C21 C22 -120.2(2) . . . . ?
C4 N1 C21 C46 58.4(3) . . . . ?
C4 C3 C8 C7 -0.3(3) . . . . ?
C4 C5 C6 C7 0.2(3) . . . . ?
C5 C6 C7 C8 -0.3(3) . . . . ?
C5 C6 C7 C9 179.5(2) . . . . ?
C6 C7 C8 C3 0.3(3) . . . . ?
C6 C7 C9 C10 118.1(2) . . . . ?
C6 C7 C9 C11 -1.7(3) . . . . ?
C6 C7 C9 C12 -123.6(2) . . . . ?
C8 C3 C4 N1 -178.34(18) . . . . ?
C8 C3 C4 C5 0.2(3) . . . . ?
C8 C7 C9 C10 -62.1(3) . . . . ?
C8 C7 C9 C11 178.0(2) . . . . ?
C8 C7 C9 C12 56.1(3) . . . . ?
C9 C7 C8 C3 -179.4(2) . . . . ?
C13 C2 C3 C4 179.1(2) . . . . ?
C13 C2 C3 C8 -1.0(4) . . . . ?
C13 C14 C15 C16 -0.6(3) . . . . ?
C13 C14 C17 C18 -126.6(3) . . . . ?
C13 C14 C17 C18A -62.0(11) . . . . ?
C13 C14 C17 C19 -6.3(4) . . . . ?
C13 C14 C17 C19A 53.0(8) . . . . ?
C13 C14 C17 C20 113.8(3) . . . . ?
C13 C14 C17 C20A 165.9(8) . . . . ?
C14 C15 C16 C1 -0.3(3) . . . . ?
C15 C14 C17 C18 52.6(4) . . . . ?
C15 C14 C17 C18A 117.2(11) . . . . ?
C15 C14 C17 C19 172.9(4) . . . . ?
C15 C14 C17 C19A -127.8(8) . . . . ?
C15 C14 C17 C20 -67.0(4) . . . . ?
C15 C14 C17 C20A -14.9(9) . . . . ?
C16 C1 C2 C3 176.40(18) . . . . ?
C16 C1 C2 C13 -2.4(3) . . . . ?
C17 C14 C15 C16 -179.8(2) . . . . ?
C21 N1 C1 C2 174.00(18) . . . . ?
C21 N1 C1 C16 -4.6(3) . . . . ?
C21 N1 C4 C3 -174.18(17) . . . . ?
C21 N1 C4 C5 7.4(3) . . . . ?
C21 C22 C23 N2 -179.78(17) . . . . ?
C21 C22 C23 C44 0.4(3) . . . . ?
C21 C22 B1 C47 28.0(3) . . . . ?
C21 C22 B1 C56 -150.38(19) . . . . ?
C22 C21 C46 C45 2.3(3) . . . . ?
C22 C23 C44 C45 1.3(3) . . . . ?
C23 N2 C24 C25 175.05(18) . . . . ?
C23 N2 C24 C39 -2.4(3) . . . . ?
C23 N2 C27 C26 -175.81(18) . . . . ?
C23 N2 C27 C28 5.4(3) . . . . ?
C23 C22 B1 C47 -153.10(19) . . . . ?
C23 C22 B1 C56 28.5(3) . . . . ?
C23 C44 C45 C46 -1.3(3) . . . . ?
C24 N2 C23 C22 73.8(3) . . . . ?
C24 N2 C23 C44 -106.4(2) . . . . ?
C24 N2 C27 C26 -3.7(2) . . . . ?
C24 N2 C27 C28 177.5(2) . . . . ?
C24 C25 C26 C27 -0.6(2) . . . . ?
C24 C25 C26 C31 179.7(2) . . . . ?
C24 C25 C36 C37 0.8(3) . . . . ?
C25 C24 C39 C38 0.3(3) . . . . ?
C25 C26 C27 N2 2.6(2) . . . . ?
C25 C26 C27 C28 -178.41(19) . . . . ?
C25 C26 C31 C30 179.4(2) . . . . ?
C25 C36 C37 C38 0.0(3) . . . . ?
C25 C36 C37 C40 177.4(2) . . . . ?
C26 C25 C36 C37 -175.3(2) . . . . ?
C26 C27 C28 C29 -1.6(3) . . . . ?
C27 N2 C23 C22 -115.6(2) . . . . ?
C27 N2 C23 C44 64.2(3) . . . . ?
C27 N2 C24 C25 3.3(2) . . . . ?
C27 N2 C24 C39 -174.2(2) . . . . ?
C27 C26 C31 C30 -0.3(3) . . . . ?
C27 C28 C29 C30 0.9(3) . . . . ?
C28 C29 C30 C31 0.1(3) . . . . ?
C28 C29 C30 C32 -179.7(2) . . . . ?
C29 C30 C31 C26 -0.4(3) . . . . ?
C29 C30 C32 C33 -53.9(3) . . . . ?
C29 C30 C32 C33A -2.0(6) . . . . ?
C29 C30 C32 C34 61.9(3) . . . . ?
C29 C30 C32 C34A 120.2(4) . . . . ?
C29 C30 C32 C35 -174.3(4) . . . . ?
C29 C30 C32 C35A -126.5(4) . . . . ?
C31 C26 C27 N2 -177.63(18) . . . . ?
C31 C26 C27 C28 1.3(3) . . . . ?
C31 C30 C32 C33 126.3(3) . . . . ?
C31 C30 C32 C33A 178.2(5) . . . . ?
C31 C30 C32 C34 -117.9(3) . . . . ?
C31 C30 C32 C34A -59.6(4) . . . . ?
C31 C30 C32 C35 5.9(4) . . . . ?
C31 C30 C32 C35A 53.7(5) . . . . ?
C32 C30 C31 C26 179.4(2) . . . . ?
C36 C25 C26 C27 175.8(2) . . . . ?
C36 C25 C26 C31 -3.9(4) . . . . ?
C36 C37 C38 C39 -0.6(3) . . . . ?
C36 C37 C40 C41 60.9(4) . . . . ?
C36 C37 C40 C41A 123.1(8) . . . . ?
C36 C37 C40 C42 -50.9(4) . . . . ?
C36 C37 C40 C42A 1.9(7) . . . . ?
C36 C37 C40 C43 -170.7(5) . . . . ?
C36 C37 C40 C43A -114.9(8) . . . . ?
C37 C38 C39 C24 0.5(3) . . . . ?
C38 C37 C40 C41 -121.8(4) . . . . ?
C38 C37 C40 C41A -59.5(8) . . . . ?
C38 C37 C40 C42 126.4(4) . . . . ?
C38 C37 C40 C42A 179.2(6) . . . . ?
C38 C37 C40 C43 6.7(5) . . . . ?
C38 C37 C40 C43A 62.4(8) . . . . ?
C39 C24 C25 C26 176.12(18) . . . . ?
C39 C24 C25 C36 -0.9(3) . . . . ?
C40 C37 C38 C39 -178.1(2) . . . . ?
C44 C45 C46 C21 -0.4(3) . . . . ?
C46 C21 C22 C23 -2.2(3) . . . . ?
C46 C21 C22 B1 176.74(19) . . . . ?
C47 C48 C49 C50 2.5(3) . . . . ?
C48 C47 C52 C51 6.6(3) . . . . ?
C48 C47 C52 C53 -170.39(19) . . . . ?
C48 C47 B1 C22 -128.5(2) . . . . ?
C48 C47 B1 C56 49.9(3) . . . . ?
C48 C49 C50 C51 4.0(3) . . . . ?
C48 C49 C50 C54 -174.4(2) . . . . ?
C49 C50 C51 C52 -5.1(3) . . . . ?
C50 C51 C52 C47 -0.2(3) . . . . ?
C50 C51 C52 C53 176.9(2) . . . . ?
C52 C47 C48 C49 -7.7(3) . . . . ?
C52 C47 C48 C55 174.53(19) . . . . ?
C52 C47 B1 C22 46.4(3) . . . . ?
C52 C47 B1 C56 -135.2(2) . . . . ?
C54 C50 C51 C52 173.2(2) . . . . ?
C55 C48 C49 C50 -179.6(2) . . . . ?
C56 C57 C58 C59 -0.6(4) . . . . ?
C57 C56 C61 C60 -5.0(3) . . . . ?
C57 C56 C61 C62 176.3(2) . . . . ?
C57 C56 B1 C22 52.5(3) . . . . ?
C57 C56 B1 C47 -125.9(2) . . . . ?
C57 C58 C59 C60 -2.6(4) . . . . ?
C57 C58 C59 C63 175.2(3) . . . . ?
C58 C59 C60 C61 2.0(4) . . . . ?
C59 C60 C61 C56 1.8(3) . . . . ?
C59 C60 C61 C62 -179.4(2) . . . . ?
C61 C56 C57 C58 4.4(3) . . . . ?
C61 C56 C57 C64 -171.86(19) . . . . ?
C61 C56 B1 C22 -126.7(2) . . . . ?
C61 C56 B1 C47 54.9(3) . . . . ?
C63 C59 C60 C61 -175.8(3) . . . . ?
C64 C57 C58 C59 175.8(2) . . . . ?
B1 C22 C23 N2 1.3(3) . . . . ?
B1 C22 C23 C44 -178.53(19) . . . . ?
B1 C47 C48 C49 167.53(19) . . . . ?
B1 C47 C48 C55 -10.3(3) . . . . ?
B1 C47 C52 C51 -168.4(2) . . . . ?
B1 C47 C52 C53 14.6(3) . . . . ?
B1 C56 C57 C58 -174.8(2) . . . . ?
B1 C56 C57 C64 8.9(3) . . . . ?
B1 C56 C61 C60 174.3(2) . . . . ?
B1 C56 C61 C62 -4.4(3) . . . . ?

_platon_squeeze_details          ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.500 199 56 ' '

_platon_squeeze_void_probe_radius 1.20
_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_ly1204
_database_code_depnum_ccdc_archive 'CCDC 2033412'
loop_
_audit_author_name
_audit_author_address
'Yuan Liu'
;Guangdong University of Technology
China
;
_audit_update_record             
;
2020-09-23 deposited with the CCDC.	2020-12-14 downloaded from the CCDC.
;
_audit_creation_date             2019-12-05
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled Nov 21 2019 18:26:39 for OlexSys, GUI svn.r6003)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C48 H41 B N2'
_chemical_formula_sum            'C48 H41 B N2'
_chemical_formula_weight         656.64
_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                   10.8529(8)
_cell_length_b                   12.9286(10)
_cell_length_c                   25.263(2)
_cell_angle_alpha                90
_cell_angle_beta                 90.064(8)
_cell_angle_gamma                90
_cell_volume                     3544.7(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3054
_cell_measurement_temperature    99.98(11)
_cell_measurement_theta_max      29.2520
_cell_measurement_theta_min      2.4380
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.070
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.03935
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.230
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1392
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0353
_diffrn_reflns_av_unetI/netI     0.0460
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            7541
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        24.992
_diffrn_reflns_theta_max         24.992
_diffrn_reflns_theta_min         2.450
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.98(11)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2684
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -79.00  -1.00   1.00    3.20    --  -11.90 -37.00 -60.00   78
  2  ω      1.00  44.00   1.00    3.20    --   12.05  57.00  90.00   43
  3  ω    -52.00   9.00   1.00    2.00    --  -11.59 -77.00-120.00   61
  4  ω     22.00  39.00   1.00    2.00    --   11.74 -99.00-180.00   17
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0554519000
_diffrn_orient_matrix_UB_12      -0.0289618000
_diffrn_orient_matrix_UB_13      0.0011458000
_diffrn_orient_matrix_UB_21      0.0286466000
_diffrn_orient_matrix_UB_22      0.0406822000
_diffrn_orient_matrix_UB_23      0.0142486000
_diffrn_orient_matrix_UB_31      -0.0194118000
_diffrn_orient_matrix_UB_32      -0.0226439000
_diffrn_orient_matrix_UB_33      0.0241746000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2590
_reflns_number_total             3107
_reflns_odcompleteness_completeness 99.34
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.199
_refine_diff_density_min         -0.239
_refine_diff_density_rms         0.052
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         3107
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0563
_refine_ls_R_factor_gt           0.0456
_refine_ls_restrained_S_all      1.078
_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)+(0.0552P)²+0.7779P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1099
_refine_ls_wR_factor_ref         0.1164
_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:
 C14(H14), C12(H12), C21(H21), C15(H15), C19(H19), C1(H1), C4(H4), C9(H9),
 C11(H11), C10(H10), C2(H2), C3(H3)
2.b Idealised Me refined as rotating group:
 C25(H25A,H25B,H25C), C24(H24A,H24B,H24C), C23(H23A,H23B,H23C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.42307(11) 0.36212(9) 0.65703(5) 0.0176(3) Uani 1 1 d . . . . .
C6 C 0.49737(13) 0.35236(12) 0.61233(6) 0.0196(4) Uani 1 1 d . . . . .
C16 C 0.500000 0.35106(16) 0.750000 0.0158(5) Uani 1 2 d S T P . .
C17 C 0.53858(13) 0.16505(11) 0.69877(6) 0.0186(4) Uani 1 1 d . . . . .
C7 C 0.31246(14) 0.31083(11) 0.64723(6) 0.0199(4) Uani 1 1 d . . . . .
C22 C 0.65068(14) 0.18247(12) 0.67170(6) 0.0212(4) Uani 1 1 d . . . . .
C13 C 0.46134(13) 0.41047(12) 0.70559(5) 0.0162(3) Uani 1 1 d . . . . .
C5 C 0.43859(14) 0.28721(12) 0.57532(6) 0.0224(4) Uani 1 1 d . . . . .
C14 C 0.45983(14) 0.51748(12) 0.70601(6) 0.0214(4) Uani 1 1 d . . . . .
H14 H 0.431625 0.553443 0.676504 0.026 Uiso 1 1 calc R U . . .
C18 C 0.46122(14) 0.08482(12) 0.67924(6) 0.0225(4) Uani 1 1 d . . . . .
C12 C 0.20387(14) 0.31352(13) 0.67607(6) 0.0253(4) Uani 1 1 d . . . . .
H12 H 0.197866 0.350515 0.707532 0.030 Uiso 1 1 calc R U . . .
C21 C 0.68177(15) 0.12311(13) 0.62765(6) 0.0245(4) Uani 1 1 d . . . . .
H21 H 0.756703 0.135380 0.610966 0.029 Uiso 1 1 calc R U . . .
C8 C 0.32051(14) 0.25982(12) 0.59775(6) 0.0230(4) Uani 1 1 d . . . . .
C15 C 0.500000 0.57110(17) 0.750000 0.0238(5) Uani 1 2 d S T P . .
H15 H 0.499998 0.643035 0.750000 0.029 Uiso 1 2 calc R U P . .
C19 C 0.49583(16) 0.02914(12) 0.63436(6) 0.0268(4) Uani 1 1 d . . . . .
H19 H 0.443116 -0.021925 0.621714 0.032 Uiso 1 1 calc R U . . .
C20 C 0.60566(16) 0.04681(12) 0.60781(6) 0.0269(4) Uani 1 1 d . . . . .
C25 C 0.74515(14) 0.25862(13) 0.69121(6) 0.0244(4) Uani 1 1 d . . . . .
H25A H 0.704257 0.318467 0.705238 0.037 Uiso 1 1 calc R U . . .
H25B H 0.797383 0.278919 0.662380 0.037 Uiso 1 1 calc R U . . .
H25C H 0.794095 0.227073 0.718457 0.037 Uiso 1 1 calc R U . . .
C1 C 0.60948(14) 0.39935(14) 0.60146(6) 0.0269(4) Uani 1 1 d . . . . .
H1 H 0.646423 0.444015 0.625584 0.032 Uiso 1 1 calc R U . . .
C24 C 0.33955(15) 0.05741(13) 0.70433(7) 0.0296(4) Uani 1 1 d . . . . .
H24A H 0.353730 0.028432 0.738785 0.044 Uiso 1 1 calc R U . . .
H24B H 0.297452 0.007755 0.682596 0.044 Uiso 1 1 calc R U . . .
H24C H 0.289989 0.118579 0.707569 0.044 Uiso 1 1 calc R U . . .
C4 C 0.49681(16) 0.26593(14) 0.52746(6) 0.0317(4) Uani 1 1 d . . . . .
H4 H 0.460304 0.221755 0.502984 0.038 Uiso 1 1 calc R U . . .
C9 C 0.21992(16) 0.20297(13) 0.57942(7) 0.0318(4) Uani 1 1 d . . . . .
H9 H 0.224818 0.166233 0.547842 0.038 Uiso 1 1 calc R U . . .
C11 C 0.10446(15) 0.25851(14) 0.65587(7) 0.0346(5) Uani 1 1 d . . . . .
H11 H 0.030084 0.259208 0.674110 0.042 Uiso 1 1 calc R U . . .
C10 C 0.11334(16) 0.20216(14) 0.60884(7) 0.0374(5) Uani 1 1 d . . . . .
H10 H 0.046234 0.163545 0.597253 0.045 Uiso 1 1 calc R U . . .
C2 C 0.66421(16) 0.37712(16) 0.55326(7) 0.0360(5) Uani 1 1 d . . . . .
H2 H 0.739714 0.407067 0.545034 0.043 Uiso 1 1 calc R U . . .
C3 C 0.60861(17) 0.31080(16) 0.51678(7) 0.0381(5) Uani 1 1 d . . . . .
H3 H 0.647799 0.296864 0.484850 0.046 Uiso 1 1 calc R U . . .
C23 C 0.63955(19) -0.01389(14) 0.55919(7) 0.0385(5) Uani 1 1 d . . . . .
H23A H 0.597259 0.014195 0.529046 0.058 Uiso 1 1 calc R U . . .
H23B H 0.616148 -0.084909 0.563877 0.058 Uiso 1 1 calc R U . . .
H23C H 0.726890 -0.009721 0.553596 0.058 Uiso 1 1 calc R U . . .
B1 B 0.500000 0.2274(2) 0.750000 0.0188(5) Uani 1 2 d S T P . .


_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 C6 1.3940(18) . ?
N1 C7 1.3933(19) . ?
N1 C13 1.4377(18) . ?
C6 C5 1.410(2) . ?
C6 C1 1.388(2) . ?
C16 C13 1.4226(18) 2_656 ?
C16 C13 1.4226(18) . ?
C16 B1 1.599(3) . ?
C17 C22 1.414(2) . ?
C17 C18 1.422(2) . ?
C17 B1 1.5812(19) . ?
C7 C12 1.387(2) . ?
C7 C8 1.416(2) . ?
C22 C21 1.394(2) . ?
C22 C25 1.504(2) . ?
C13 C14 1.384(2) . ?
C5 C8 1.446(2) . ?
C5 C4 1.392(2) . ?
C14 H14 0.9300 . ?
C14 C15 1.3801(19) . ?
C18 C19 1.395(2) . ?
C18 C24 1.507(2) . ?
C12 H12 0.9300 . ?
C12 C11 1.389(2) . ?
C21 H21 0.9300 . ?
C21 C20 1.380(2) . ?
C8 C9 1.395(2) . ?
C15 H15 0.9300 . ?
C19 H19 0.9300 . ?
C19 C20 1.387(2) . ?
C20 C23 1.504(2) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C1 H1 0.9300 . ?
C1 C2 1.386(2) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C4 H4 0.9300 . ?
C4 C3 1.372(3) . ?
C9 H9 0.9300 . ?
C9 C10 1.376(3) . ?
C11 H11 0.9300 . ?
C11 C10 1.397(3) . ?
C10 H10 0.9300 . ?
C2 H2 0.9300 . ?
C2 C3 1.395(3) . ?
C3 H3 0.9300 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 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
C6 N1 C13 124.31(12) . . ?
C7 N1 C6 108.19(12) . . ?
C7 N1 C13 127.34(12) . . ?
N1 C6 C5 109.23(13) . . ?
C1 C6 N1 128.96(14) . . ?
C1 C6 C5 121.76(14) . . ?
C13 C16 C13 114.65(18) 2_656 . ?
C13 C16 B1 122.68(9) . . ?
C13 C16 B1 122.68(9) 2_656 . ?
C22 C17 C18 117.13(14) . . ?
C22 C17 B1 122.91(13) . . ?
C18 C17 B1 119.91(13) . . ?
N1 C7 C8 108.93(13) . . ?
C12 C7 N1 128.85(14) . . ?
C12 C7 C8 121.92(15) . . ?
C17 C22 C25 122.16(13) . . ?
C21 C22 C17 120.51(15) . . ?
C21 C22 C25 117.16(14) . . ?
C16 C13 N1 121.53(13) . . ?
C14 C13 N1 115.97(13) . . ?
C14 C13 C16 122.50(14) . . ?
C6 C5 C8 106.67(13) . . ?
C4 C5 C6 119.23(15) . . ?
C4 C5 C8 134.05(16) . . ?
C13 C14 H14 119.8 . . ?
C15 C14 C13 120.31(15) . . ?
C15 C14 H14 119.8 . . ?
C17 C18 C24 122.85(14) . . ?
C19 C18 C17 119.92(15) . . ?
C19 C18 C24 117.21(15) . . ?
C7 C12 H12 121.5 . . ?
C7 C12 C11 117.03(16) . . ?
C11 C12 H12 121.5 . . ?
C22 C21 H21 118.7 . . ?
C20 C21 C22 122.56(15) . . ?
C20 C21 H21 118.7 . . ?
C7 C8 C5 106.71(14) . . ?
C9 C8 C7 119.31(15) . . ?
C9 C8 C5 133.84(16) . . ?
C14 C15 C14 119.7(2) . 2_656 ?
C14 C15 H15 120.2 . . ?
C14 C15 H15 120.2 2_656 . ?
C18 C19 H19 118.6 . . ?
C20 C19 C18 122.71(16) . . ?
C20 C19 H19 118.6 . . ?
C21 C20 C19 117.14(14) . . ?
C21 C20 C23 121.52(16) . . ?
C19 C20 C23 121.34(16) . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
C22 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C6 C1 H1 121.3 . . ?
C2 C1 C6 117.38(16) . . ?
C2 C1 H1 121.3 . . ?
C18 C24 H24A 109.5 . . ?
C18 C24 H24B 109.5 . . ?
C18 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C5 C4 H4 120.3 . . ?
C3 C4 C5 119.31(16) . . ?
C3 C4 H4 120.3 . . ?
C8 C9 H9 120.6 . . ?
C10 C9 C8 118.87(17) . . ?
C10 C9 H9 120.6 . . ?
C12 C11 H11 119.2 . . ?
C12 C11 C10 121.68(16) . . ?
C10 C11 H11 119.2 . . ?
C9 C10 C11 120.95(16) . . ?
C9 C10 H10 119.5 . . ?
C11 C10 H10 119.5 . . ?
C1 C2 H2 119.3 . . ?
C1 C2 C3 121.49(16) . . ?
C3 C2 H2 119.3 . . ?
C4 C3 C2 120.79(15) . . ?
C4 C3 H3 119.6 . . ?
C2 C3 H3 119.6 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C17 B1 C16 120.63(9) . . ?
C17 B1 C16 120.63(9) 2_656 . ?
C17 B1 C17 118.75(19) . 2_656 ?

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 C6 C5 C8 2.56(17) . . . . ?
N1 C6 C5 C4 -179.65(14) . . . . ?
N1 C6 C1 C2 -179.25(15) . . . . ?
N1 C7 C12 C11 176.84(15) . . . . ?
N1 C7 C8 C5 -3.72(16) . . . . ?
N1 C7 C8 C9 -179.96(13) . . . . ?
N1 C13 C14 C15 -177.20(10) . . . . ?
C6 N1 C7 C12 -168.42(15) . . . . ?
C6 N1 C7 C8 5.35(16) . . . . ?
C6 N1 C13 C16 -100.22(15) . . . . ?
C6 N1 C13 C14 78.87(18) . . . . ?
C6 C5 C8 C7 0.70(16) . . . . ?
C6 C5 C8 C9 176.16(17) . . . . ?
C6 C5 C4 C3 -1.6(2) . . . . ?
C6 C1 C2 C3 0.5(3) . . . . ?
C16 C13 C14 C15 1.87(19) . . . . ?
C17 C22 C21 C20 1.1(2) . . . . ?
C17 C18 C19 C20 1.5(2) . . . . ?
C7 N1 C6 C5 -4.91(16) . . . . ?
C7 N1 C6 C1 172.49(16) . . . . ?
C7 N1 C13 C16 74.54(17) . . . . ?
C7 N1 C13 C14 -106.37(16) . . . . ?
C7 C12 C11 C10 0.5(2) . . . . ?
C7 C8 C9 C10 3.1(2) . . . . ?
C22 C17 C18 C19 -1.7(2) . . . . ?
C22 C17 C18 C24 179.68(14) . . . . ?
C22 C17 B1 C16 52.87(15) . . . . ?
C22 C17 B1 C17 -127.13(15) . . . 2_656 ?
C22 C21 C20 C19 -1.3(2) . . . . ?
C22 C21 C20 C23 178.04(15) . . . . ?
C13 N1 C6 C5 170.70(13) . . . . ?
C13 N1 C6 C1 -11.9(2) . . . . ?
C13 N1 C7 C12 16.1(2) . . . . ?
C13 N1 C7 C8 -170.09(13) . . . . ?
C13 C16 C13 N1 178.09(14) 2_656 . . . ?
C13 C16 C13 C14 -0.93(10) 2_656 . . . ?
C13 C16 B1 C17 38.43(9) . . . . ?
C13 C16 B1 C17 -141.57(9) . . . 2_656 ?
C13 C16 B1 C17 -141.56(9) 2_656 . . . ?
C13 C16 B1 C17 38.43(9) 2_656 . . 2_656 ?
C13 C14 C15 C14 -0.91(9) . . . 2_656 ?
C5 C6 C1 C2 -2.1(2) . . . . ?
C5 C8 C9 C10 -171.92(17) . . . . ?
C5 C4 C3 C2 0.1(3) . . . . ?
C18 C17 C22 C21 0.4(2) . . . . ?
C18 C17 C22 C25 -174.62(14) . . . . ?
C18 C17 B1 C16 -129.57(11) . . . . ?
C18 C17 B1 C17 50.43(11) . . . 2_656 ?
C18 C19 C20 C21 0.0(2) . . . . ?
C18 C19 C20 C23 -179.36(15) . . . . ?
C12 C7 C8 C5 170.57(14) . . . . ?
C12 C7 C8 C9 -5.7(2) . . . . ?
C12 C11 C10 C9 -3.0(3) . . . . ?
C8 C7 C12 C11 3.8(2) . . . . ?
C8 C5 C4 C3 175.43(17) . . . . ?
C8 C9 C10 C11 1.1(3) . . . . ?
C25 C22 C21 C20 176.40(15) . . . . ?
C1 C6 C5 C8 -175.07(14) . . . . ?
C1 C6 C5 C4 2.7(2) . . . . ?
C1 C2 C3 C4 0.5(3) . . . . ?
C24 C18 C19 C20 -179.78(15) . . . . ?
C4 C5 C8 C7 -176.61(17) . . . . ?
C4 C5 C8 C9 -1.1(3) . . . . ?
B1 C16 C13 N1 -1.91(14) . . . . ?
B1 C16 C13 C14 179.07(10) . . . . ?
B1 C17 C22 C21 178.04(14) . . . . ?
B1 C17 C22 C25 3.0(2) . . . . ?
B1 C17 C18 C19 -179.35(14) . . . . ?
B1 C17 C18 C24 2.0(2) . . . . ?

_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 18.979
_oxdiff_exptl_absorpt_empirical_full_min 0.574
