# Electronic Supplementary Material (ESI) for ChemComm.
# 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 
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data_1
_audit_block_doi                 10.5517/ccdc.csd.cc23wd6m
_database_code_depnum_ccdc_archive 'CCDC 1962740'
loop_
_audit_author_name
_audit_author_address
'Yan Ma'
;Xi,an Jiaotong University
China
;
_audit_update_record             
;
2019-10-31 deposited with the CCDC.	2020-03-02 downloaded from the CCDC.
;
_audit_creation_date             2019-10-25
_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         'C31 H43 N5 O2 Si2 Y, C24 H20 B'
_chemical_formula_sum            'C55 H63 B N5 O2 Si2 Y'
_chemical_formula_weight         982.00
_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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Y Y -2.7962 3.5667 '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           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   12.054(5)
_cell_length_b                   22.253(8)
_cell_length_c                   20.280(8)
_cell_angle_alpha                90
_cell_angle_beta                 93.554(5)
_cell_angle_gamma                90
_cell_volume                     5429(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9856
_cell_measurement_temperature    150
_cell_measurement_theta_max      25.19
_cell_measurement_theta_min      2.22
_shelx_estimated_absorpt_T_max   0.801
_shelx_estimated_absorpt_T_min   0.623
_exptl_absorpt_coefficient_mu    1.161
_exptl_absorpt_correction_T_max  0.793
_exptl_absorpt_correction_T_min  0.620
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.201
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2064
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0448
_diffrn_reflns_av_unetI/netI     0.0347
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            52752
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.348
_diffrn_reflns_theta_min         1.360
_diffrn_ambient_temperature      150
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_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                7603
_reflns_number_total             9878
_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 v8.27A (Bruker, 2012)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.27A (Bruker, 2012)'
_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 (Sheldrick, 2015)'
_refine_diff_density_max         0.313
_refine_diff_density_min         -0.342
_refine_diff_density_rms         0.045
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     601
_refine_ls_number_reflns         9878
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0557
_refine_ls_R_factor_gt           0.0339
_refine_ls_restrained_S_all      1.028
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0371P)²+2.2761P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0752
_refine_ls_wR_factor_ref         0.0841
_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:
 C39(H39), C21(H21), C45(H45), C43(H43), C49(H49), C16(H16), C27(H27),
 C42(H42), C20(H20), C31(H31), C55(H55), C33(H33), C22(H22), C40(H40), C7(H7),
 C24(H24), C41(H41), C48(H48), C11(H11), C23(H23), C30(H30), C8(H8), C19(H19),
 C46(H46), C26(H26), C15(H15), C51(H51), C28(H28), C17(H17), C12(H12), C54(H54),
  C37(H37), C29(H29), C47(H47), C25(H25), C9(H9), C18(H18), C53(H53), C10(H10),
 C34(H34), C14(H14), C36(H36), C35(H35), C52(H52), C13(H13)
2.b Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C5(H5A,H5B,H5C), C1(H1A,H1B,H1C), C6(H6A,
 H6B,H6C), C2(H2A,H2B,H2C)
;
_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
Y1 Y 0.99765(2) 0.54145(2) 0.75439(2) 0.02693(7) Uani 1 1 d . . . . .
Si2 Si 0.82508(5) 0.59267(3) 0.89203(3) 0.03429(16) Uani 1 1 d . . . . .
Si1 Si 1.18022(6) 0.46892(3) 0.63506(3) 0.03675(16) Uani 1 1 d . . . . .
O2 O 0.89701(12) 0.57214(7) 0.83155(7) 0.0321(4) Uani 1 1 d . . . . .
O1 O 1.09770(12) 0.50497(7) 0.68089(8) 0.0364(4) Uani 1 1 d . . . . .
N3 N 0.83698(15) 0.47513(8) 0.71173(9) 0.0323(4) Uani 1 1 d . . . . .
N5 N 1.08126(15) 0.64469(8) 0.74201(9) 0.0325(4) Uani 1 1 d . . . . .
N1 N 1.17323(15) 0.55013(8) 0.83227(9) 0.0336(4) Uani 1 1 d . . . . .
N2 N 1.01794(16) 0.44233(8) 0.81647(9) 0.0347(5) Uani 1 1 d . . . . .
N4 N 0.87500(15) 0.60402(9) 0.67538(9) 0.0340(4) Uani 1 1 d . . . . .
C39 C 0.21640(19) 0.67834(10) 0.50862(11) 0.0336(5) Uani 1 1 d . . . . .
H39 H 0.257571 0.643413 0.521520 0.040 Uiso 1 1 calc R . . . .
C44 C 0.45723(18) 0.73283(10) 0.42581(11) 0.0303(5) Uani 1 1 d . . . . .
C38 C 0.27464(18) 0.73142(10) 0.49651(10) 0.0295(5) Uani 1 1 d . . . . .
C21 C 0.73606(19) 0.48280(11) 0.73455(11) 0.0366(5) Uani 1 1 d . . . . .
H21 H 0.725786 0.515137 0.764140 0.044 Uiso 1 1 calc R . . . .
C50 C 0.45293(19) 0.79905(10) 0.53668(11) 0.0323(5) Uani 1 1 d . . . . .
C45 C 0.3969(2) 0.75700(11) 0.37098(12) 0.0380(6) Uani 1 1 d . . . . .
H45 H 0.326311 0.774224 0.377457 0.046 Uiso 1 1 calc R . . . .
C43 C 0.20668(19) 0.78086(10) 0.47817(11) 0.0342(5) Uani 1 1 d . . . . .
H43 H 0.241232 0.818235 0.469853 0.041 Uiso 1 1 calc R . . . .
C32 C 0.45966(18) 0.67943(11) 0.54852(12) 0.0360(5) Uani 1 1 d . . . . .
C49 C 0.56098(19) 0.70853(11) 0.41140(12) 0.0382(6) Uani 1 1 d . . . . .
H49 H 0.606908 0.691892 0.446543 0.046 Uiso 1 1 calc R . . . .
C16 C 0.9378(2) 0.42061(11) 0.85292(11) 0.0377(6) Uani 1 1 d . . . . .
H16 H 0.872632 0.444014 0.856845 0.045 Uiso 1 1 calc R . . . .
C27 C 1.12785(19) 0.66256(11) 0.68706(12) 0.0378(6) Uani 1 1 d . . . . .
H27 H 1.132211 0.634679 0.651841 0.045 Uiso 1 1 calc R . . . .
C42 C 0.0918(2) 0.77754(11) 0.47169(12) 0.0380(6) Uani 1 1 d . . . . .
H42 H 0.049711 0.812131 0.458750 0.046 Uiso 1 1 calc R . . . .
C20 C 0.64593(19) 0.44629(11) 0.71749(12) 0.0390(6) Uani 1 1 d . . . . .
H20 H 0.576241 0.453102 0.735637 0.047 Uiso 1 1 calc R . . . .
C31 C 1.0763(2) 0.68513(11) 0.79111(12) 0.0385(6) Uani 1 1 d . . . . .
H31 H 1.043817 0.673223 0.830575 0.046 Uiso 1 1 calc R . . . .
C55 C 0.5549(2) 0.82627(11) 0.52523(11) 0.0379(6) Uani 1 1 d . . . . .
H55 H 0.599572 0.808921 0.493261 0.046 Uiso 1 1 calc R . . . .
C33 C 0.4702(2) 0.68468(13) 0.61738(13) 0.0458(6) Uani 1 1 d . . . . .
H33 H 0.454520 0.722431 0.636597 0.055 Uiso 1 1 calc R . . . .
C22 C 0.8209(2) 0.65184(11) 0.69771(12) 0.0395(6) Uani 1 1 d . . . . .
H22 H 0.824114 0.658877 0.743988 0.047 Uiso 1 1 calc R . . . .
C40 C 0.1013(2) 0.67465(11) 0.50258(12) 0.0395(6) Uani 1 1 d . . . . .
H40 H 0.065833 0.637637 0.511356 0.047 Uiso 1 1 calc R . . . .
C7 C 1.1698(2) 0.54283(11) 0.89750(12) 0.0387(6) Uani 1 1 d . . . . .
H7 H 1.101856 0.530173 0.914421 0.046 Uiso 1 1 calc R . . . .
C24 C 0.7561(2) 0.68196(14) 0.59023(14) 0.0535(7) Uani 1 1 d . . . . .
H24 H 0.715938 0.708677 0.561075 0.064 Uiso 1 1 calc R . . . .
C3 C 1.1321(2) 0.38965(11) 0.62017(13) 0.0438(6) Uani 1 1 d . . . . .
H3A H 1.120201 0.370275 0.662552 0.066 Uiso 1 1 calc GR . . . .
H3B H 1.188660 0.367411 0.597488 0.066 Uiso 1 1 calc GR . . . .
H3C H 1.062286 0.389854 0.592703 0.066 Uiso 1 1 calc GR . . . .
C41 C 0.0379(2) 0.72407(11) 0.48397(12) 0.0382(6) Uani 1 1 d . . . . .
H41 H -0.040881 0.721535 0.479669 0.046 Uiso 1 1 calc R . . . .
C48 C 0.5991(2) 0.70780(11) 0.34820(13) 0.0441(6) Uani 1 1 d . . . . .
H48 H 0.669305 0.690404 0.341029 0.053 Uiso 1 1 calc R . . . .
C11 C 1.27129(19) 0.56761(11) 0.80996(13) 0.0416(6) Uani 1 1 d . . . . .
H11 H 1.276310 0.572734 0.763738 0.050 Uiso 1 1 calc R . . . .
C23 C 0.7611(2) 0.69118(12) 0.65716(14) 0.0467(7) Uani 1 1 d . . . . .
H23 H 0.723796 0.724335 0.675278 0.056 Uiso 1 1 calc R . . . .
C30 C 1.1159(2) 0.74290(12) 0.78684(13) 0.0467(7) Uani 1 1 d . . . . .
H30 H 1.110155 0.770283 0.822408 0.056 Uiso 1 1 calc R . . . .
C8 C 1.2601(2) 0.55275(11) 0.94175(13) 0.0483(7) Uani 1 1 d . . . . .
H8 H 1.253862 0.546950 0.987778 0.058 Uiso 1 1 calc R . . . .
C4 C 0.8946(2) 0.56682(13) 0.97227(12) 0.0468(6) Uani 1 1 d . . . . .
H4A H 0.905533 0.523215 0.970915 0.070 Uiso 1 1 calc GR . . . .
H4B H 0.847741 0.576935 1.008500 0.070 Uiso 1 1 calc GR . . . .
H4C H 0.966773 0.586806 0.979370 0.070 Uiso 1 1 calc GR . . . .
C19 C 0.6591(2) 0.39995(11) 0.67376(13) 0.0444(6) Uani 1 1 d . . . . .
H19 H 0.598603 0.374344 0.660642 0.053 Uiso 1 1 calc R . . . .
C46 C 0.4343(2) 0.75727(12) 0.30765(12) 0.0458(6) Uani 1 1 d . . . . .
H46 H 0.389916 0.774788 0.272373 0.055 Uiso 1 1 calc R . . . .
C26 C 0.8686(2) 0.59529(12) 0.60998(12) 0.0442(6) Uani 1 1 d . . . . .
H26 H 0.905488 0.561553 0.592773 0.053 Uiso 1 1 calc R . . . .
C15 C 0.9455(2) 0.36591(12) 0.88499(12) 0.0474(7) Uani 1 1 d . . . . .
H15 H 0.886858 0.352185 0.910346 0.057 Uiso 1 1 calc R . . . .
C51 C 0.3925(2) 0.82839(12) 0.58431(12) 0.0452(6) Uani 1 1 d . . . . .
H51 H 0.322602 0.812160 0.594306 0.054 Uiso 1 1 calc R . . . .
C28 C 1.1697(2) 0.71946(12) 0.67928(13) 0.0503(7) Uani 1 1 d . . . . .
H28 H 1.201974 0.730476 0.639474 0.060 Uiso 1 1 calc R . . . .
C17 C 0.8479(2) 0.42970(12) 0.66946(13) 0.0451(6) Uani 1 1 d . . . . .
H17 H 0.918463 0.423242 0.652237 0.054 Uiso 1 1 calc R . . . .
C12 C 1.1090(2) 0.40851(11) 0.81252(12) 0.0436(6) Uani 1 1 d . . . . .
H12 H 1.167098 0.423188 0.787328 0.052 Uiso 1 1 calc R . . . .
C5 C 0.8074(2) 0.67619(12) 0.89483(14) 0.0541(7) Uani 1 1 d . . . . .
H5A H 0.878322 0.695712 0.887071 0.081 Uiso 1 1 calc GR . . . .
H5B H 0.783554 0.687978 0.938301 0.081 Uiso 1 1 calc GR . . . .
H5C H 0.751166 0.688602 0.860572 0.081 Uiso 1 1 calc GR . . . .
C54 C 0.5935(2) 0.87745(12) 0.55850(13) 0.0510(7) Uani 1 1 d . . . . .
H54 H 0.663624 0.893898 0.549232 0.061 Uiso 1 1 calc R . . . .
C37 C 0.4832(2) 0.62226(11) 0.52396(15) 0.0491(7) Uani 1 1 d . . . . .
H37 H 0.475577 0.615597 0.477627 0.059 Uiso 1 1 calc R . . . .
C29 C 1.1640(2) 0.76025(12) 0.73009(14) 0.0533(7) Uani 1 1 d . . . . .
H29 H 1.192864 0.799710 0.725995 0.064 Uiso 1 1 calc R . . . .
C47 C 0.5361(2) 0.73208(12) 0.29572(13) 0.0461(6) Uani 1 1 d . . . . .
H47 H 0.561922 0.731524 0.252415 0.055 Uiso 1 1 calc R . . . .
C25 C 0.8105(2) 0.63330(14) 0.56641(13) 0.0540(7) Uani 1 1 d . . . . .
H25 H 0.808238 0.625714 0.520244 0.065 Uiso 1 1 calc R . . . .
C9 C 1.3591(2) 0.57113(12) 0.91806(15) 0.0513(7) Uani 1 1 d . . . . .
H9 H 1.422130 0.578611 0.947351 0.062 Uiso 1 1 calc R . . . .
C18 C 0.7615(2) 0.39169(12) 0.64964(14) 0.0511(7) Uani 1 1 d . . . . .
H18 H 0.773169 0.360008 0.619434 0.061 Uiso 1 1 calc R . . . .
C53 C 0.5311(3) 0.90461(13) 0.60487(14) 0.0608(8) Uani 1 1 d . . . . .
H53 H 0.557335 0.939619 0.627658 0.073 Uiso 1 1 calc R . . . .
B1 B 0.4118(2) 0.73546(12) 0.50116(13) 0.0309(6) Uani 1 1 d . . . . .
C10 C 1.3647(2) 0.57841(12) 0.85111(15) 0.0497(7) Uani 1 1 d . . . . .
H10 H 1.432069 0.590754 0.833305 0.060 Uiso 1 1 calc R . . . .
C34 C 0.5025(2) 0.63748(15) 0.65902(15) 0.0595(8) Uani 1 1 d . . . . .
H34 H 0.507153 0.643069 0.705546 0.071 Uiso 1 1 calc R . . . .
C14 C 1.0396(3) 0.33154(12) 0.87961(14) 0.0560(8) Uani 1 1 d . . . . .
H14 H 1.046636 0.293501 0.900737 0.067 Uiso 1 1 calc R . . . .
C36 C 0.5177(2) 0.57465(13) 0.56547(19) 0.0648(9) Uani 1 1 d . . . . .
H36 H 0.534255 0.536663 0.547084 0.078 Uiso 1 1 calc R . . . .
C35 C 0.5276(2) 0.58276(15) 0.63270(18) 0.0658(9) Uani 1 1 d . . . . .
H35 H 0.551803 0.550596 0.660849 0.079 Uiso 1 1 calc R . . . .
C52 C 0.4296(3) 0.87972(13) 0.61738(14) 0.0585(8) Uani 1 1 d . . . . .
H52 H 0.384956 0.897904 0.648838 0.070 Uiso 1 1 calc R . . . .
C13 C 1.1230(3) 0.35331(12) 0.84317(14) 0.0541(7) Uani 1 1 d . . . . .
H13 H 1.189184 0.330818 0.839075 0.065 Uiso 1 1 calc R . . . .
C1 C 1.3251(2) 0.46401(13) 0.67403(16) 0.0600(8) Uani 1 1 d . . . . .
H1A H 1.354778 0.504601 0.681591 0.090 Uiso 1 1 calc GR . . . .
H1B H 1.372365 0.442120 0.644581 0.090 Uiso 1 1 calc GR . . . .
H1C H 1.323960 0.442734 0.716298 0.090 Uiso 1 1 calc GR . . . .
C6 C 0.6812(2) 0.55947(15) 0.88588(14) 0.0613(9) Uani 1 1 d . . . . .
H6A H 0.641095 0.573684 0.845338 0.092 Uiso 1 1 calc GR . . . .
H6B H 0.641187 0.571903 0.924231 0.092 Uiso 1 1 calc GR . . . .
H6C H 0.686372 0.515531 0.884876 0.092 Uiso 1 1 calc GR . . . .
C2 C 1.1882(3) 0.50664(14) 0.55300(15) 0.0720(10) Uani 1 1 d . . . . .
H2A H 1.113968 0.508064 0.530456 0.108 Uiso 1 1 calc GR . . . .
H2B H 1.238377 0.483980 0.526012 0.108 Uiso 1 1 calc GR . . . .
H2C H 1.216508 0.547634 0.559563 0.108 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
Y1 O2 2.1499(15) . ?
Y1 O1 2.1350(16) . ?
Y1 N3 2.5436(19) . ?
Y1 N5 2.527(2) . ?
Y1 N1 2.568(2) . ?
Y1 N2 2.544(2) . ?
Y1 N4 2.5295(19) . ?
Si2 O2 1.6113(16) . ?
Si2 C4 1.874(3) . ?
Si2 C5 1.872(3) . ?
Si2 C6 1.882(3) . ?
Si1 O1 1.6160(16) . ?
Si1 C3 1.875(3) . ?
Si1 C1 1.875(3) . ?
Si1 C2 1.872(3) . ?
N3 C21 1.339(3) . ?
N3 C17 1.337(3) . ?
N5 C27 1.339(3) . ?
N5 C31 1.346(3) . ?
N1 C7 1.336(3) . ?
N1 C11 1.349(3) . ?
N2 C16 1.342(3) . ?
N2 C12 1.337(3) . ?
N4 C22 1.341(3) . ?
N4 C26 1.338(3) . ?
C39 C38 1.403(3) . ?
C39 C40 1.387(3) . ?
C44 C45 1.398(3) . ?
C44 C49 1.410(3) . ?
C44 B1 1.656(3) . ?
C38 C43 1.408(3) . ?
C38 B1 1.653(3) . ?
C21 C20 1.383(3) . ?
C50 C55 1.403(3) . ?
C50 C51 1.406(3) . ?
C50 B1 1.650(3) . ?
C45 C46 1.387(3) . ?
C43 C42 1.385(3) . ?
C32 C33 1.399(3) . ?
C32 C37 1.402(4) . ?
C32 B1 1.656(3) . ?
C49 C48 1.388(3) . ?
C16 C15 1.380(3) . ?
C27 C28 1.375(3) . ?
C42 C41 1.386(3) . ?
C20 C19 1.376(4) . ?
C31 C30 1.376(3) . ?
C55 C54 1.389(3) . ?
C33 C34 1.388(4) . ?
C22 C23 1.374(3) . ?
C40 C41 1.379(3) . ?
C7 C8 1.385(3) . ?
C24 C23 1.370(4) . ?
C24 C25 1.369(4) . ?
C48 C47 1.379(4) . ?
C11 C10 1.380(4) . ?
C30 C29 1.376(4) . ?
C8 C9 1.375(4) . ?
C19 C18 1.369(4) . ?
C46 C47 1.384(4) . ?
C26 C25 1.382(4) . ?
C15 C14 1.378(4) . ?
C51 C52 1.385(4) . ?
C28 C29 1.378(4) . ?
C17 C18 1.382(4) . ?
C12 C13 1.382(4) . ?
C54 C53 1.380(4) . ?
C37 C36 1.400(4) . ?
C9 C10 1.373(4) . ?
C53 C52 1.381(4) . ?
C34 C35 1.371(4) . ?
C14 C13 1.372(4) . ?
C36 C35 1.373(5) . ?

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
O2 Y1 N3 88.84(6) . . ?
O2 Y1 N5 91.72(6) . . ?
O2 Y1 N1 90.53(6) . . ?
O2 Y1 N2 87.51(6) . . ?
O2 Y1 N4 87.26(6) . . ?
O1 Y1 O2 176.03(6) . . ?
O1 Y1 N3 89.60(6) . . ?
O1 Y1 N5 91.74(6) . . ?
O1 Y1 N1 88.75(7) . . ?
O1 Y1 N2 88.55(6) . . ?
O1 Y1 N4 95.76(7) . . ?
N3 Y1 N1 146.49(6) . . ?
N3 Y1 N2 73.33(6) . . ?
N5 Y1 N3 142.51(6) . . ?
N5 Y1 N1 70.99(6) . . ?
N5 Y1 N2 144.15(6) . . ?
N5 Y1 N4 69.99(6) . . ?
N2 Y1 N1 73.18(6) . . ?
N4 Y1 N3 72.61(6) . . ?
N4 Y1 N1 140.82(6) . . ?
N4 Y1 N2 145.61(6) . . ?
O2 Si2 C4 109.96(10) . . ?
O2 Si2 C5 111.85(11) . . ?
O2 Si2 C6 112.05(11) . . ?
C4 Si2 C6 107.30(13) . . ?
C5 Si2 C4 108.90(13) . . ?
C5 Si2 C6 106.60(14) . . ?
O1 Si1 C3 111.35(10) . . ?
O1 Si1 C1 112.14(11) . . ?
O1 Si1 C2 110.88(12) . . ?
C1 Si1 C3 106.48(12) . . ?
C2 Si1 C3 108.13(14) . . ?
C2 Si1 C1 107.63(16) . . ?
Si2 O2 Y1 176.94(10) . . ?
Si1 O1 Y1 170.00(10) . . ?
C21 N3 Y1 119.83(15) . . ?
C17 N3 Y1 123.60(15) . . ?
C17 N3 C21 116.5(2) . . ?
C27 N5 Y1 122.89(15) . . ?
C27 N5 C31 117.2(2) . . ?
C31 N5 Y1 119.85(15) . . ?
C7 N1 Y1 121.65(15) . . ?
C7 N1 C11 116.7(2) . . ?
C11 N1 Y1 121.42(16) . . ?
C16 N2 Y1 122.30(16) . . ?
C12 N2 Y1 120.82(16) . . ?
C12 N2 C16 116.9(2) . . ?
C22 N4 Y1 120.00(15) . . ?
C26 N4 Y1 122.94(16) . . ?
C26 N4 C22 116.8(2) . . ?
C40 C39 C38 122.9(2) . . ?
C45 C44 C49 114.0(2) . . ?
C45 C44 B1 122.4(2) . . ?
C49 C44 B1 123.6(2) . . ?
C39 C38 C43 114.5(2) . . ?
C39 C38 B1 123.0(2) . . ?
C43 C38 B1 122.4(2) . . ?
N3 C21 C20 123.7(2) . . ?
C55 C50 C51 114.2(2) . . ?
C55 C50 B1 122.7(2) . . ?
C51 C50 B1 122.9(2) . . ?
C46 C45 C44 123.7(2) . . ?
C42 C43 C38 123.1(2) . . ?
C33 C32 C37 115.0(2) . . ?
C33 C32 B1 121.5(2) . . ?
C37 C32 B1 123.3(2) . . ?
C48 C49 C44 123.0(2) . . ?
N2 C16 C15 123.2(2) . . ?
N5 C27 C28 123.0(2) . . ?
C43 C42 C41 120.4(2) . . ?
C19 C20 C21 118.8(2) . . ?
N5 C31 C30 123.1(2) . . ?
C54 C55 C50 123.0(2) . . ?
C34 C33 C32 123.3(3) . . ?
N4 C22 C23 123.5(2) . . ?
C41 C40 C39 120.8(2) . . ?
N1 C7 C8 123.4(2) . . ?
C25 C24 C23 118.4(2) . . ?
C40 C41 C42 118.4(2) . . ?
C47 C48 C49 120.7(2) . . ?
N1 C11 C10 123.1(2) . . ?
C24 C23 C22 119.1(3) . . ?
C29 C30 C31 118.7(2) . . ?
C9 C8 C7 119.0(3) . . ?
C18 C19 C20 118.3(2) . . ?
C47 C46 C45 120.2(2) . . ?
N4 C26 C25 122.7(3) . . ?
C14 C15 C16 118.9(3) . . ?
C52 C51 C50 123.4(2) . . ?
C27 C28 C29 119.0(2) . . ?
N3 C17 C18 123.1(2) . . ?
N2 C12 C13 123.4(2) . . ?
C53 C54 C55 120.6(2) . . ?
C36 C37 C32 122.2(3) . . ?
C30 C29 C28 118.9(2) . . ?
C48 C47 C46 118.4(2) . . ?
C24 C25 C26 119.5(3) . . ?
C10 C9 C8 118.5(2) . . ?
C19 C18 C17 119.6(2) . . ?
C54 C53 C52 118.5(3) . . ?
C38 B1 C44 109.40(18) . . ?
C38 B1 C32 107.66(18) . . ?
C50 B1 C44 109.01(18) . . ?
C50 B1 C38 110.12(19) . . ?
C50 B1 C32 107.95(19) . . ?
C32 B1 C44 112.67(19) . . ?
C9 C10 C11 119.3(2) . . ?
C35 C34 C33 119.7(3) . . ?
C13 C14 C15 118.7(3) . . ?
C35 C36 C37 120.1(3) . . ?
C34 C35 C36 119.7(3) . . ?
C53 C52 C51 120.3(3) . . ?
C14 C13 C12 118.9(3) . . ?

_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_1_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1962743'
loop_
_audit_author_name
_audit_author_address
'Yan Ma'
;Xi,an Jiaotong University
China
;
_audit_update_record             
;
2019-10-31 deposited with the CCDC.	2020-03-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C70 H68 B Ho N6 O2'
_chemical_formula_weight         1201.04

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'
Ho Ho -0.2175 4.6783 '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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           18
_space_group_name_H-M_alt        'P 21 21 2'
_space_group_name_Hall           'P 2 2ab'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   21.104(8)
_cell_length_b                   25.522(9)
_cell_length_c                   11.123(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5991(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.332
_exptl_crystal_F_000             2472
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.160
_exptl_absorpt_coefficient_mu    1.371
_shelx_estimated_absorpt_T_min   0.717
_shelx_estimated_absorpt_T_max   0.810
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            58226
_diffrn_reflns_av_unetI/netI     0.0418
_diffrn_reflns_av_R_equivalents  0.0495
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         1.596
_diffrn_reflns_theta_max         25.528
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             11108
_reflns_number_gt                10270
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.803
_reflns_Friedel_fraction_max     0.989
_reflns_Friedel_fraction_full    0.999

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0245P)²+1.4962P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 4298 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.005(4)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         11108
_refine_ls_number_parameters     723
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0340
_refine_ls_R_factor_gt           0.0286
_refine_ls_wR_factor_ref         0.0616
_refine_ls_wR_factor_gt          0.0597
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_restrained_S_all      1.045
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ho01 Ho 0.41484(2) 0.75666(2) 0.46880(2) 0.02661(6) Uani 1 1 d . . . . .
O002 O 0.37352(17) 0.71028(14) 0.3318(3) 0.0338(9) Uani 1 1 d . . . . .
O003 O 0.44739(15) 0.80617(12) 0.6078(3) 0.0294(8) Uani 1 1 d . . . . .
N004 N 0.52565(17) 0.75259(16) 0.3784(3) 0.0298(8) Uani 1 1 d . . . . .
N005 N 0.4212(2) 0.83354(15) 0.3254(3) 0.0315(9) Uani 1 1 d . . . . .
N006 N 0.30791(17) 0.80419(15) 0.4774(4) 0.0297(8) Uani 1 1 d . . . . .
N007 N 0.3485(2) 0.70481(18) 0.6183(4) 0.0365(11) Uani 1 1 d . . . . .
N008 N 0.4771(2) 0.68097(16) 0.5567(4) 0.0350(11) Uani 1 1 d . . . . .
C009 C 0.2887(2) 0.47232(19) 0.8125(4) 0.0309(11) Uani 1 1 d . . . . .
H009 H 0.249580 0.454510 0.801853 0.037 Uiso 1 1 calc R U . . .
C00A C 0.2612(2) 0.39186(16) 1.0362(5) 0.0263(9) Uani 1 1 d . . . . .
C00B C 0.4997(2) 0.82462(19) 0.7979(5) 0.0316(12) Uani 1 1 d . . . . .
C00C C 0.3100(2) 0.46656(19) 1.1725(4) 0.0278(11) Uani 1 1 d . . . . .
C00D C 0.3135(2) 0.47678(18) 0.9295(4) 0.0271(11) Uani 1 1 d . . . . .
C00E C 0.3713(2) 0.50295(19) 0.9370(5) 0.0342(13) Uani 1 1 d . . . . .
H00E H 0.390773 0.506631 1.013540 0.041 Uiso 1 1 calc R U . . .
N00F N 0.6189(3) 0.9068(2) 0.4897(6) 0.0717(18) Uani 1 1 d . . . . .
C00G C 0.3065(3) 0.6706(2) 0.5749(6) 0.0434(14) Uani 1 1 d . . . . .
H00G H 0.296034 0.672631 0.492014 0.052 Uiso 1 1 calc R U . . .
C00H C 0.2055(2) 0.48926(18) 1.0453(5) 0.0305(11) Uani 1 1 d . . . . .
C00I C 0.2830(2) 0.35982(19) 0.9427(5) 0.0357(12) Uani 1 1 d . . . . .
H00I H 0.305684 0.375543 0.878419 0.043 Uiso 1 1 calc R U . . .
C00J C 0.4018(3) 0.52390(19) 0.8370(5) 0.0400(13) Uani 1 1 d . . . . .
H00J H 0.441071 0.541697 0.846349 0.048 Uiso 1 1 calc R U . . .
C00K C 0.2297(2) 0.3650(2) 1.1279(4) 0.0322(12) Uani 1 1 d . . . . .
H00K H 0.214913 0.384434 1.195188 0.039 Uiso 1 1 calc R U . . .
C00L C 0.4602(3) 0.8738(2) 0.3420(5) 0.0379(13) Uani 1 1 d . . . . .
H00L H 0.487663 0.872979 0.409702 0.046 Uiso 1 1 calc R U . . .
C00M C 0.3491(3) 0.6903(2) 0.2241(5) 0.0419(14) Uani 1 1 d . . . . .
H00M H 0.333292 0.720750 0.176157 0.050 Uiso 1 1 calc R U . . .
C00N C 0.5712(2) 0.7837(2) 0.4218(5) 0.0364(13) Uani 1 1 d . . . . .
H00N H 0.559923 0.809134 0.480355 0.044 Uiso 1 1 calc R U . . .
C00O C 0.3249(3) 0.5103(2) 1.3658(5) 0.0408(14) Uani 1 1 d . . . . .
H00O H 0.310395 0.535163 1.422964 0.049 Uiso 1 1 calc R U . . .
C00P C 0.2921(3) 0.5035(2) 1.2582(5) 0.0329(12) Uani 1 1 d . . . . .
H00P H 0.256120 0.524806 1.242726 0.039 Uiso 1 1 calc R U . . .
C00Q C 0.3977(3) 0.4442(2) 1.3066(5) 0.0408(14) Uani 1 1 d . . . . .
H00Q H 0.434202 0.423575 1.322001 0.049 Uiso 1 1 calc R U . . .
C00R C 0.2986(2) 0.84603(19) 0.5456(5) 0.0366(12) Uani 1 1 d . . . . .
H00R H 0.332332 0.857652 0.595410 0.044 Uiso 1 1 calc R U . . .
C00S C 0.3186(3) 0.4926(2) 0.7128(5) 0.0346(13) Uani 1 1 d . . . . .
H00S H 0.300134 0.488451 0.635548 0.042 Uiso 1 1 calc R U . . .
C00T C 0.4633(3) 0.9165(2) 0.2670(6) 0.0488(16) Uani 1 1 d . . . . .
H00T H 0.492452 0.944032 0.282193 0.059 Uiso 1 1 calc R U . . .
C00U C 0.2189(3) 0.3116(2) 1.1258(5) 0.0384(13) Uani 1 1 d . . . . .
H00U H 0.196497 0.295561 1.190060 0.046 Uiso 1 1 calc R U . . .
C00V C 0.5433(3) 0.7171(2) 0.2961(5) 0.0384(13) Uani 1 1 d . . . . .
H00V H 0.511986 0.694092 0.264806 0.046 Uiso 1 1 calc R U . . .
C00W C 0.3754(3) 0.5189(2) 0.7250(5) 0.0375(13) Uani 1 1 d . . . . .
H00W H 0.395915 0.533404 0.656587 0.045 Uiso 1 1 calc R U . . .
C00X C 0.5158(3) 0.6891(2) 0.6487(5) 0.0420(14) Uani 1 1 d . . . . .
H00X H 0.521624 0.723951 0.676376 0.050 Uiso 1 1 calc R U . . .
C00Y C 0.4637(3) 0.8966(2) 0.6621(5) 0.0434(14) Uani 1 1 d . . . . .
H00A H 0.505019 0.897743 0.621884 0.065 Uiso 1 1 calc R U . . .
H00B H 0.464009 0.920397 0.731173 0.065 Uiso 1 1 calc R U . . .
H00C H 0.430594 0.907407 0.605504 0.065 Uiso 1 1 calc R U . . .
C00Z C 0.4505(2) 0.8410(2) 0.7049(4) 0.0320(12) Uani 1 1 d . . . . .
H00Z H 0.408186 0.840975 0.745275 0.038 Uiso 1 1 calc R U . . .
C010 C 0.4233(3) 0.9186(2) 0.1696(5) 0.0478(15) Uani 1 1 d . . . . .
H010 H 0.423934 0.947892 0.116732 0.057 Uiso 1 1 calc R U . . .
C011 C 0.4013(3) 0.6644(2) 0.1514(5) 0.0392(14) Uani 1 1 d . . . . .
C012 C 0.2423(2) 0.8736(2) 0.5480(5) 0.0409(13) Uani 1 1 d . . . . .
H012 H 0.237701 0.903347 0.598586 0.049 Uiso 1 1 calc R U . . .
C013 C 0.2776(3) 0.6326(2) 0.6425(6) 0.0514(16) Uani 1 1 d . . . . .
H013 H 0.248170 0.609046 0.607044 0.062 Uiso 1 1 calc R U . . .
C014 C 0.2402(2) 0.28152(19) 1.0313(6) 0.0427(12) Uani 1 1 d . . . . .
H014 H 0.232662 0.244839 1.029302 0.051 Uiso 1 1 calc R U . . .
C015 C 0.2599(3) 0.7888(2) 0.4092(5) 0.0426(14) Uani 1 1 d . . . . .
H015 H 0.265629 0.758813 0.359868 0.051 Uiso 1 1 calc R U . . .
C016 C 0.3639(3) 0.4374(2) 1.2009(5) 0.0364(12) Uani 1 1 d . . . . .
H016 H 0.378085 0.411638 1.145365 0.044 Uiso 1 1 calc R U . . .
C017 C 0.1477(3) 0.4724(2) 1.0880(6) 0.0428(14) Uani 1 1 d . . . . .
H017 H 0.144150 0.437304 1.115702 0.051 Uiso 1 1 calc R U . . .
C018 C 0.0963(3) 0.5545(2) 1.0534(5) 0.0552(18) Uani 1 1 d . . . . .
H018 H 0.059429 0.575879 1.054302 0.066 Uiso 1 1 calc R U . . .
C019 C 0.3781(3) 0.4812(2) 1.3896(5) 0.0418(14) Uani 1 1 d . . . . .
H019 H 0.401200 0.486307 1.462037 0.050 Uiso 1 1 calc R U . . .
B1 B 0.2722(3) 0.4557(2) 1.0455(5) 0.0279(12) Uani 1 1 d . . . . .
C01B C 0.1936(2) 0.8576(2) 0.4768(6) 0.0446(13) Uani 1 1 d . . . . .
H01B H 0.154485 0.876044 0.476263 0.054 Uiso 1 1 calc R U . . .
C01C C 0.2921(3) 0.6294(2) 0.7626(6) 0.0538(17) Uani 1 1 d . . . . .
H01C H 0.273173 0.603395 0.812074 0.065 Uiso 1 1 calc R U . . .
C01D C 0.5480(3) 0.6492(3) 0.7064(6) 0.058(2) Uani 1 1 d . . . . .
H01D H 0.574785 0.656679 0.772966 0.070 Uiso 1 1 calc R U . . .
C01E C 0.4210(3) 0.6137(2) 0.1725(5) 0.0444(13) Uani 1 1 d . . . . .
H01E H 0.399841 0.592883 0.230973 0.053 Uiso 1 1 calc R U . . .
C01F C 0.3826(3) 0.8364(2) 0.2290(5) 0.0363(12) Uani 1 1 d . . . . .
H01F H 0.353945 0.808373 0.214829 0.044 Uiso 1 1 calc R U . . .
C01G C 0.5625(3) 0.8173(2) 0.7668(5) 0.0419(14) Uani 1 1 d . . . . .
H01G H 0.575355 0.822576 0.685792 0.050 Uiso 1 1 calc R U . . .
C01H C 0.4723(3) 0.5926(2) 0.1077(6) 0.0532(16) Uani 1 1 d . . . . .
H01H H 0.485851 0.557727 0.122490 0.064 Uiso 1 1 calc R U . . .
C01I C 0.2728(3) 0.3059(2) 0.9400(5) 0.0426(14) Uani 1 1 d . . . . .
H01P H 0.288498 0.285875 0.874501 0.051 Uiso 1 1 calc R U . . .
C01J C 0.6500(3) 0.7441(3) 0.3017(5) 0.0526(15) Uani 1 1 d . . . . .
H01J H 0.692795 0.740840 0.276526 0.063 Uiso 1 1 calc R U . . .
C01K C 0.0945(3) 0.5041(2) 1.0925(6) 0.0513(15) Uani 1 1 d . . . . .
H01T H 0.056040 0.490295 1.123612 0.062 Uiso 1 1 calc R U . . .
C01L C 0.6332(3) 0.7809(2) 0.3862(6) 0.0464(15) Uani 1 1 d . . . . .
H01L H 0.664018 0.803857 0.419305 0.056 Uiso 1 1 calc R U . . .
C01M C 0.4833(3) 0.8185(2) 0.9176(5) 0.0432(14) Uani 1 1 d . . . . .
H01M H 0.440603 0.824003 0.941620 0.052 Uiso 1 1 calc R U . . .
C01N C 0.3618(3) 0.7017(2) 0.7356(5) 0.0401(14) Uani 1 1 d . . . . .
H01N H 0.391150 0.725813 0.769313 0.048 Uiso 1 1 calc R U . . .
C01O C 0.5894(3) 0.7962(2) 0.9690(6) 0.0565(15) Uani 1 1 d . . . . .
H01O H 0.619951 0.785851 1.027055 0.068 Uiso 1 1 calc R U . . .
C01P C 0.1535(4) 0.5736(3) 1.0123(6) 0.078(3) Uani 1 1 d . . . . .
H01U H 0.156679 0.608885 0.985692 0.094 Uiso 1 1 calc R U . . .
C01Q C 0.5029(3) 0.6227(2) 0.0227(6) 0.0523(15) Uani 1 1 d . . . . .
H01Q H 0.537435 0.608641 -0.021560 0.063 Uiso 1 1 calc R U . . .
C01R C 0.3827(3) 0.8778(2) 0.1503(5) 0.0433(14) Uani 1 1 d . . . . .
H01R H 0.354870 0.878036 0.083218 0.052 Uiso 1 1 calc R U . . .
C01S C 0.4705(3) 0.6316(2) 0.5176(7) 0.0498(16) Uani 1 1 d . . . . .
H01S H 0.443124 0.624972 0.451596 0.060 Uiso 1 1 calc R U . . .
C01T C 0.2064(3) 0.5412(2) 1.0100(6) 0.061(2) Uani 1 1 d . . . . .
H01X H 0.245347 0.555556 0.982680 0.074 Uiso 1 1 calc R U . . .
C01U C 0.6237(3) 0.9218(3) 0.3771(7) 0.0594(19) Uani 1 1 d . . . . .
H01 H 0.613754 0.897089 0.316083 0.071 Uiso 1 1 calc R U . . .
C01V C 0.6043(3) 0.7124(2) 0.2546(5) 0.0462(15) Uani 1 1 d . . . . .
H01V H 0.614518 0.687484 0.194180 0.055 Uiso 1 1 calc R U . . .
C01W C 0.5019(4) 0.5901(2) 0.5695(8) 0.075(3) Uani 1 1 d . . . . .
H01W H 0.496680 0.555694 0.538653 0.090 Uiso 1 1 calc R U . . .
C01X C 0.2929(3) 0.6538(3) 0.2446(6) 0.0568(18) Uani 1 1 d . . . . .
H01A H 0.306150 0.624195 0.294632 0.085 Uiso 1 1 calc R U . . .
H01I H 0.277457 0.640820 0.167033 0.085 Uiso 1 1 calc R U . . .
H01K H 0.258866 0.673047 0.285307 0.085 Uiso 1 1 calc R U . . .
C01Y C 0.5409(4) 0.5989(3) 0.6663(8) 0.077(3) Uani 1 1 d . . . . .
H01Y H 0.562383 0.570727 0.704487 0.093 Uiso 1 1 calc R U . . .
C01Z C 0.6068(3) 0.8026(2) 0.8512(6) 0.0516(16) Uani 1 1 d . . . . .
H01Z H 0.649585 0.796932 0.827751 0.062 Uiso 1 1 calc R U . . .
C020 C 0.6570(3) 1.0068(3) 0.4290(9) 0.072(2) Uani 1 1 d . . . . .
H020 H 0.670107 1.041151 0.407625 0.086 Uiso 1 1 calc R U . . .
C021 C 0.2020(3) 0.8140(3) 0.4058(6) 0.0503(16) Uani 1 1 d . . . . .
H021 H 0.168854 0.801586 0.355661 0.060 Uiso 1 1 calc R U . . .
C022 C 0.6526(3) 0.9924(3) 0.5464(9) 0.067(2) Uani 1 1 d . . . . .
H022 H 0.662749 1.016348 0.608818 0.080 Uiso 1 1 calc R U . . .
C023 C 0.4326(3) 0.6933(2) 0.0653(5) 0.0516(16) Uani 1 1 d . . . . .
H023 H 0.418977 0.728088 0.049017 0.062 Uiso 1 1 calc R U . . .
C024 C 0.3343(3) 0.6646(2) 0.8095(5) 0.0496(16) Uani 1 1 d . . . . .
H024 H 0.344747 0.663455 0.892540 0.059 Uiso 1 1 calc R U . . .
C025 C 0.6423(3) 0.9708(3) 0.3424(8) 0.063(2) Uani 1 1 d . . . . .
H025 H 0.644877 0.979739 0.259575 0.076 Uiso 1 1 calc R U . . .
C026 C 0.5279(3) 0.8046(2) 1.0027(5) 0.0575(18) Uani 1 1 d . . . . .
H026 H 0.515871 0.800822 1.084516 0.069 Uiso 1 1 calc R U . . .
C027 C 0.4829(3) 0.6731(3) 0.0025(5) 0.0608(19) Uani 1 1 d . . . . .
H027 H 0.504112 0.694207 -0.055313 0.073 Uiso 1 1 calc R U . . .
C028 C 0.6332(3) 0.9424(3) 0.5723(7) 0.071(2) Uani 1 1 d . . . . .
H028 H 0.629796 0.932605 0.654508 0.085 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ho01 O003 2.112(3) . ?
Ho01 O002 2.117(3) . ?
Ho01 N005 2.532(4) . ?
Ho01 N008 2.533(4) . ?
Ho01 N007 2.545(4) . ?
Ho01 N004 2.548(4) . ?
Ho01 N006 2.564(4) . ?
O002 C00M 1.401(6) . ?
O003 C00Z 1.400(6) . ?
N004 C00N 1.337(6) . ?
N004 C00V 1.341(6) . ?
N005 C00L 1.329(6) . ?
N005 C01F 1.350(7) . ?
N006 C015 1.325(7) . ?
N006 C00R 1.325(6) . ?
N007 C00G 1.334(7) . ?
N007 C01N 1.338(7) . ?
N008 C00X 1.326(7) . ?
N008 C01S 1.340(7) . ?
C009 C00S 1.377(7) . ?
C009 C00D 1.407(7) . ?
C00A C00K 1.397(7) . ?
C00A C00I 1.401(7) . ?
C00A B1 1.650(7) . ?
C00B C01G 1.384(7) . ?
C00B C01M 1.384(7) . ?
C00B C00Z 1.523(7) . ?
C00C C00P 1.392(7) . ?
C00C C016 1.396(7) . ?
C00C B1 1.646(8) . ?
C00D C00E 1.394(7) . ?
C00D B1 1.646(7) . ?
C00E C00J 1.392(7) . ?
N00F C01U 1.314(9) . ?
N00F C028 1.327(9) . ?
C00G C013 1.369(8) . ?
C00H C017 1.378(7) . ?
C00H C01T 1.383(7) . ?
C00H B1 1.649(7) . ?
C00I C01I 1.392(7) . ?
C00J C00W 1.371(8) . ?
C00K C00U 1.381(7) . ?
C00L C00T 1.374(8) . ?
C00M C011 1.519(8) . ?
C00M C01X 1.524(8) . ?
C00N C01L 1.369(7) . ?
C00O C019 1.372(8) . ?
C00O C00P 1.394(7) . ?
C00Q C019 1.382(8) . ?
C00Q C016 1.385(7) . ?
C00R C012 1.380(7) . ?
C00S C00W 1.381(8) . ?
C00T C010 1.374(8) . ?
C00U C014 1.378(8) . ?
C00V C01V 1.373(8) . ?
C00X C01D 1.381(8) . ?
C00Y C00Z 1.523(7) . ?
C010 C01R 1.367(8) . ?
C011 C023 1.377(8) . ?
C011 C01E 1.381(8) . ?
C012 C01B 1.362(7) . ?
C013 C01C 1.373(9) . ?
C014 C01I 1.376(8) . ?
C015 C021 1.381(8) . ?
C017 C01K 1.383(8) . ?
C018 C01K 1.360(8) . ?
C018 C01P 1.379(9) . ?
C01B C021 1.374(8) . ?
C01C C024 1.368(9) . ?
C01D C01Y 1.368(11) . ?
C01E C01H 1.408(8) . ?
C01F C01R 1.371(8) . ?
C01G C01Z 1.378(8) . ?
C01H C01Q 1.378(9) . ?
C01J C01V 1.363(8) . ?
C01J C01L 1.374(8) . ?
C01M C026 1.382(8) . ?
C01N C024 1.382(8) . ?
C01O C026 1.368(9) . ?
C01O C01Z 1.371(9) . ?
C01P C01T 1.390(8) . ?
C01Q C027 1.373(8) . ?
C01S C01W 1.375(9) . ?
C01U C025 1.367(9) . ?
C01W C01Y 1.374(12) . ?
C020 C022 1.359(12) . ?
C020 C025 1.366(10) . ?
C022 C028 1.371(10) . ?
C023 C027 1.372(8) . ?

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
O003 Ho01 O002 174.51(14) . . ?
O003 Ho01 N005 88.85(13) . . ?
O002 Ho01 N005 90.12(13) . . ?
O003 Ho01 N008 90.28(14) . . ?
O002 Ho01 N008 93.73(14) . . ?
N005 Ho01 N008 143.75(13) . . ?
O003 Ho01 N007 90.68(14) . . ?
O002 Ho01 N007 87.29(14) . . ?
N005 Ho01 N007 147.53(14) . . ?
N008 Ho01 N007 68.71(13) . . ?
O003 Ho01 N004 90.84(12) . . ?
O002 Ho01 N004 94.09(13) . . ?
N005 Ho01 N004 74.58(13) . . ?
N008 Ho01 N004 69.20(13) . . ?
N007 Ho01 N004 137.89(13) . . ?
O003 Ho01 N006 88.63(13) . . ?
O002 Ho01 N006 85.92(14) . . ?
N005 Ho01 N006 72.77(13) . . ?
N008 Ho01 N006 143.45(13) . . ?
N007 Ho01 N006 74.77(13) . . ?
N004 Ho01 N006 147.34(13) . . ?
C00M O002 Ho01 166.1(4) . . ?
C00Z O003 Ho01 163.7(3) . . ?
C00N N004 C00V 116.6(4) . . ?
C00N N004 Ho01 119.6(3) . . ?
C00V N004 Ho01 123.5(3) . . ?
C00L N005 C01F 116.3(4) . . ?
C00L N005 Ho01 123.0(3) . . ?
C01F N005 Ho01 120.7(3) . . ?
C015 N006 C00R 116.9(4) . . ?
C015 N006 Ho01 120.8(3) . . ?
C00R N006 Ho01 122.2(3) . . ?
C00G N007 C01N 116.9(5) . . ?
C00G N007 Ho01 118.0(4) . . ?
C01N N007 Ho01 123.5(4) . . ?
C00X N008 C01S 117.4(5) . . ?
C00X N008 Ho01 119.9(4) . . ?
C01S N008 Ho01 122.6(4) . . ?
C00S C009 C00D 123.0(5) . . ?
C00K C00A C00I 114.3(4) . . ?
C00K C00A B1 120.4(4) . . ?
C00I C00A B1 125.2(4) . . ?
C01G C00B C01M 117.7(5) . . ?
C01G C00B C00Z 121.3(5) . . ?
C01M C00B C00Z 120.9(5) . . ?
C00P C00C C016 115.3(5) . . ?
C00P C00C B1 124.7(5) . . ?
C016 C00C B1 120.0(4) . . ?
C00E C00D C009 114.8(5) . . ?
C00E C00D B1 124.9(4) . . ?
C009 C00D B1 120.1(5) . . ?
C00J C00E C00D 122.8(5) . . ?
C01U N00F C028 116.2(6) . . ?
N007 C00G C013 124.1(6) . . ?
C017 C00H C01T 114.2(5) . . ?
C017 C00H B1 126.4(4) . . ?
C01T C00H B1 119.1(5) . . ?
C01I C00I C00A 122.8(5) . . ?
C00W C00J C00E 120.2(5) . . ?
C00U C00K C00A 123.3(5) . . ?
N005 C00L C00T 123.9(5) . . ?
O002 C00M C011 110.3(5) . . ?
O002 C00M C01X 112.4(5) . . ?
C011 C00M C01X 112.3(5) . . ?
N004 C00N C01L 123.5(5) . . ?
C019 C00O C00P 120.4(5) . . ?
C00C C00P C00O 122.5(5) . . ?
C019 C00Q C016 120.0(5) . . ?
N006 C00R C012 123.4(5) . . ?
C009 C00S C00W 120.1(5) . . ?
C010 C00T C00L 118.8(5) . . ?
C014 C00U C00K 120.6(5) . . ?
N004 C00V C01V 123.3(5) . . ?
C00J C00W C00S 119.2(5) . . ?
N008 C00X C01D 123.2(6) . . ?
O003 C00Z C00Y 111.0(4) . . ?
O003 C00Z C00B 112.5(4) . . ?
C00Y C00Z C00B 110.1(4) . . ?
C01R C010 C00T 118.5(5) . . ?
C023 C011 C01E 118.5(6) . . ?
C023 C011 C00M 119.1(5) . . ?
C01E C011 C00M 122.4(5) . . ?
C01B C012 C00R 119.1(5) . . ?
C00G C013 C01C 118.5(6) . . ?
C01I C014 C00U 118.3(5) . . ?
N006 C015 C021 123.6(5) . . ?
C00Q C016 C00C 122.9(5) . . ?
C00H C017 C01K 123.2(5) . . ?
C01K C018 C01P 117.7(6) . . ?
C00O C019 C00Q 118.9(5) . . ?
C00C B1 C00D 111.2(4) . . ?
C00C B1 C00H 109.1(4) . . ?
C00D B1 C00H 106.3(4) . . ?
C00C B1 C00A 106.8(4) . . ?
C00D B1 C00A 110.4(4) . . ?
C00H B1 C00A 113.1(4) . . ?
C012 C01B C021 118.6(5) . . ?
C024 C01C C013 118.5(6) . . ?
C01Y C01D C00X 119.0(7) . . ?
C011 C01E C01H 120.1(6) . . ?
N005 C01F C01R 123.2(5) . . ?
C01Z C01G C00B 121.1(5) . . ?
C01Q C01H C01E 120.0(6) . . ?
C014 C01I C00I 120.5(5) . . ?
C01V C01J C01L 119.1(5) . . ?
C018 C01K C017 121.3(6) . . ?
C00N C01L C01J 118.7(6) . . ?
C026 C01M C00B 121.2(5) . . ?
N007 C01N C024 122.2(6) . . ?
C026 C01O C01Z 119.9(6) . . ?
C018 C01P C01T 119.9(6) . . ?
C027 C01Q C01H 119.4(6) . . ?
C010 C01R C01F 119.3(5) . . ?
N008 C01S C01W 122.5(7) . . ?
C00H C01T C01P 123.6(6) . . ?
N00F C01U C025 124.0(7) . . ?
C01J C01V C00V 118.8(5) . . ?
C01Y C01W C01S 119.5(7) . . ?
C01D C01Y C01W 118.3(6) . . ?
C01O C01Z C01G 120.1(6) . . ?
C022 C020 C025 118.7(8) . . ?
C01B C021 C015 118.4(5) . . ?
C020 C022 C028 118.3(7) . . ?
C027 C023 C011 121.6(6) . . ?
C01C C024 C01N 119.8(6) . . ?
C020 C025 C01U 118.7(8) . . ?
C01O C026 C01M 120.0(6) . . ?
C023 C027 C01Q 120.4(6) . . ?
N00F C028 C022 124.0(8) . . ?

_refine_diff_density_max         0.971
_refine_diff_density_min         -0.502
_refine_diff_density_rms         0.065

####################################################################### 
# 
# 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_1_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 1962742'
loop_
_audit_author_name
_audit_author_address
'Yan Ma'
;Xi,an Jiaotong University
China
;
_audit_update_record             
;
2019-10-31 deposited with the CCDC.	2020-03-02 downloaded from the CCDC.
;
_audit_creation_date             2019-08-07
_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         
'C31 H43 Ho N5 O2 Si2, C24 H20 B, C2 H2 N, 2(C5 H5 N)'
_chemical_formula_sum            'C67 H75 B Ho N8 O2 Si2'
_chemical_formula_weight         1256.27
_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'
Ho Ho -0.2175 4.6783 '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'
Si Si 0.0817 0.0704 '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                   13.665(2)
_cell_length_b                   14.335(2)
_cell_length_c                   17.329(3)
_cell_angle_alpha                95.521(2)
_cell_angle_beta                 108.465(2)
_cell_angle_gamma                90.850(2)
_cell_volume                     3201.2(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9952
_cell_measurement_temperature    150
_cell_measurement_theta_max      26.74
_cell_measurement_theta_min      2.74
_shelx_estimated_absorpt_T_max   0.847
_shelx_estimated_absorpt_T_min   0.778
_exptl_absorpt_coefficient_mu    1.322
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.303
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1298
_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.13
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0230
_diffrn_reflns_av_unetI/netI     0.0326
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            29507
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.782
_diffrn_reflns_theta_min         1.573
_diffrn_ambient_temperature      150
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12017
_reflns_number_total             13311
_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 v8.27A (Bruker, 2012)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.27A (Bruker, 2012)'
_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    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         1.745
_refine_diff_density_min         -0.801
_refine_diff_density_rms         0.076
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     736
_refine_ls_number_reflns         13311
_refine_ls_number_restraints     50
_refine_ls_R_factor_all          0.0367
_refine_ls_R_factor_gt           0.0314
_refine_ls_restrained_S_all      1.040
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0371P)²+3.3339P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0750
_refine_ls_wR_factor_ref         0.0779
_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. Restrained distances
 C63-N8 = C67-N8
 1.32 with sigma of 0.01
 C63-C64 = C64-C65 = C65-C66 = C66-C67
 1.36 with sigma of 0.01
 C63-C64
 1.36 with sigma of 0.01
3. Rigid bond restraints
 C63, C64, C65, C66, C67
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
Uanis(N8) \\sim Ueq, Uanis(C67) \\sim Ueq, Uanis(C66) \\sim Ueq, Uanis(C65)
\\sim Ueq, Uanis(C64) \\sim Ueq, Uanis(C63) \\sim Ueq: with sigma of 0.001 and
sigma for terminal atoms of 0.002
5.a Aromatic/amide H refined with riding coordinates:
 C7(H7), C16(H16), C21(H21), C43(H43), C15(H15), C17(H17), C11(H11), C39(H39),
 C20(H20), C10(H10), C31(H31), C14(H14), C12(H12), C45(H45), C26(H26), C30(H30),
  C42(H42), C22(H22), C46(H46), C40(H40), C18(H18), C19(H19), C49(H49),
 C13(H13), C52(H52), C33(H33), C47(H47), C41(H41), C25(H25), C8(H8), C9(H9),
 C55(H55), C53(H53), C37(H37), C51(H51), C29(H29), C27(H27), C54(H54), C56(H56),
  C62(H62), C48(H48), C57(H57), C61(H61), C24(H24), C23(H23), C36(H36),
 C34(H34), C35(H35), C58(H58), C28(H28), C60(H60), C59(H59), C63(H63), C64(H64),
  C66(H66), C67(H67), C65(H65)
5.b Idealised Me refined as rotating group:
 C5(H5A,H5B,H5C), C2(H2A,H2B,H2C), C3(H3A,H3B,H3C), C6(H6A,H6B,H6C), C4(H4A,
 H4B,H4C), C1(H1A,H1B,H1C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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
Ho1 Ho 0.71647(2) 0.21829(2) 0.73155(2) 0.02204(4) Uani 1 1 d . . . . .
Si2 Si 1.00428(5) 0.21275(5) 0.82014(5) 0.02626(16) Uani 1 1 d . . . . .
Si1 Si 0.43363(6) 0.24561(5) 0.63000(5) 0.02747(16) Uani 1 1 d . . . . .
O2 O 0.88063(14) 0.21725(13) 0.78465(12) 0.0266(4) Uani 1 1 d . . . . .
O1 O 0.55381(14) 0.22728(13) 0.67432(12) 0.0279(4) Uani 1 1 d . . . . .
N1 N 0.75445(18) 0.36804(16) 0.67591(14) 0.0283(5) Uani 1 1 d . . . . .
N4 N 0.71743(18) 0.04067(16) 0.70764(14) 0.0299(5) Uani 1 1 d . . . . .
N2 N 0.71276(19) 0.35327(17) 0.83499(15) 0.0305(5) Uani 1 1 d . . . . .
N3 N 0.69440(17) 0.15138(16) 0.85526(14) 0.0279(5) Uani 1 1 d . . . . .
N5 N 0.72440(18) 0.17247(16) 0.58741(14) 0.0285(5) Uani 1 1 d . . . . .
C7 C 0.6893(2) 0.3920(2) 0.60608(18) 0.0306(6) Uani 1 1 d . . . . .
H7 H 0.626353 0.355834 0.581615 0.037 Uiso 1 1 calc R . . . .
C38 C 0.4711(2) 0.69536(18) 0.75342(17) 0.0276(6) Uani 1 1 d . . . . .
C16 C 0.8057(2) 0.1933(2) 0.56353(19) 0.0336(6) Uani 1 1 d . . . . .
H16 H 0.862859 0.228847 0.601658 0.040 Uiso 1 1 calc R . . . .
C44 C 0.4987(2) 0.71703(19) 0.91583(17) 0.0264(6) Uani 1 1 d . . . . .
C5 C 1.0626(2) 0.3134(2) 0.90001(19) 0.0378(7) Uani 1 1 d . . . . .
H5A H 1.041744 0.372640 0.877154 0.057 Uiso 1 1 calc GR . . . .
H5B H 1.138098 0.311437 0.917469 0.057 Uiso 1 1 calc GR . . . .
H5C H 1.038593 0.308661 0.947168 0.057 Uiso 1 1 calc GR . . . .
C50 C 0.3555(2) 0.81456(19) 0.81063(17) 0.0270(6) Uani 1 1 d . . . . .
C21 C 0.6438(2) -0.0185(2) 0.71380(19) 0.0365(7) Uani 1 1 d . . . . .
H21 H 0.585146 0.006891 0.724696 0.044 Uiso 1 1 calc R . . . .
C32 C 0.3289(2) 0.6242(2) 0.80795(18) 0.0308(6) Uani 1 1 d . . . . .
C43 C 0.5655(2) 0.6533(2) 0.76610(19) 0.0322(6) Uani 1 1 d . . . . .
H43 H 0.604162 0.641804 0.820164 0.039 Uiso 1 1 calc R . . . .
C15 C 0.8104(3) 0.1657(2) 0.4862(2) 0.0437(8) Uani 1 1 d . . . . .
H15 H 0.869701 0.181237 0.471812 0.052 Uiso 1 1 calc R . . . .
C17 C 0.7988(2) 0.0020(2) 0.69144(18) 0.0345(6) Uani 1 1 d . . . . .
H17 H 0.851448 0.042632 0.686274 0.041 Uiso 1 1 calc R . . . .
C11 C 0.8418(2) 0.4215(2) 0.7103(2) 0.0376(7) Uani 1 1 d . . . . .
H11 H 0.888621 0.405986 0.760476 0.045 Uiso 1 1 calc R . . . .
C39 C 0.4203(3) 0.7119(2) 0.67267(18) 0.0358(7) Uani 1 1 d . . . . .
H39 H 0.355591 0.740473 0.660602 0.043 Uiso 1 1 calc R . . . .
C20 C 0.6499(3) -0.1152(2) 0.7049(2) 0.0484(9) Uani 1 1 d . . . . .
H20 H 0.596532 -0.155018 0.709913 0.058 Uiso 1 1 calc R . . . .
C10 C 0.8669(3) 0.4980(2) 0.6763(2) 0.0457(8) Uani 1 1 d . . . . .
H10 H 0.929560 0.534196 0.702435 0.055 Uiso 1 1 calc R . . . .
C31 C 0.6286(3) 0.4004(2) 0.8324(2) 0.0372(7) Uani 1 1 d . . . . .
H31 H 0.566977 0.383142 0.788393 0.045 Uiso 1 1 calc R . . . .
C14 C 0.7271(3) 0.1150(3) 0.4302(2) 0.0497(9) Uani 1 1 d . . . . .
H14 H 0.727869 0.095263 0.376512 0.060 Uiso 1 1 calc R . . . .
C12 C 0.6449(2) 0.1224(2) 0.53244(19) 0.0347(7) Uani 1 1 d . . . . .
H12 H 0.587125 0.105909 0.548445 0.042 Uiso 1 1 calc R . . . .
C45 C 0.5853(2) 0.7803(2) 0.94147(19) 0.0360(7) Uani 1 1 d . . . . .
H45 H 0.594918 0.820475 0.903666 0.043 Uiso 1 1 calc R . . . .
N7 N 1.0011(3) -0.0137(3) 0.5794(2) 0.0641(9) Uani 1 1 d . . . . .
B1 B 0.4138(2) 0.7131(2) 0.82325(19) 0.0252(6) Uani 1 1 d . . . . .
C26 C 0.6110(2) 0.1654(2) 0.87916(19) 0.0348(7) Uani 1 1 d . . . . .
H26 H 0.558159 0.201557 0.847797 0.042 Uiso 1 1 calc R . . . .
C30 C 0.6258(3) 0.4729(2) 0.8902(2) 0.0426(8) Uani 1 1 d . . . . .
H30 H 0.563639 0.503728 0.886320 0.051 Uiso 1 1 calc R . . . .
C42 C 0.6056(3) 0.6272(2) 0.7029(2) 0.0418(8) Uani 1 1 d . . . . .
H42 H 0.669404 0.597171 0.714059 0.050 Uiso 1 1 calc R . . . .
C22 C 0.7672(2) 0.0995(2) 0.9003(2) 0.0385(7) Uani 1 1 d . . . . .
H22 H 0.827263 0.088613 0.884966 0.046 Uiso 1 1 calc R . . . .
C46 C 0.6573(2) 0.7870(3) 1.0191(2) 0.0449(8) Uani 1 1 d . . . . .
H46 H 0.713470 0.832160 1.033576 0.054 Uiso 1 1 calc R . . . .
C40 C 0.4600(3) 0.6884(2) 0.6091(2) 0.0466(9) Uani 1 1 d . . . . .
H40 H 0.423264 0.702314 0.555354 0.056 Uiso 1 1 calc R . . . .
C2 C 0.4149(3) 0.3712(2) 0.6085(2) 0.0440(8) Uani 1 1 d . . . . .
H2A H 0.440739 0.412350 0.659866 0.066 Uiso 1 1 calc GR . . . .
H2B H 0.341267 0.380265 0.582635 0.066 Uiso 1 1 calc GR . . . .
H2C H 0.453032 0.386385 0.571607 0.066 Uiso 1 1 calc GR . . . .
C18 C 0.8100(3) -0.0934(2) 0.6820(2) 0.0446(8) Uani 1 1 d . . . . .
H18 H 0.869076 -0.117621 0.670889 0.053 Uiso 1 1 calc R . . . .
C19 C 0.7343(3) -0.1528(2) 0.6888(2) 0.0500(9) Uani 1 1 d . . . . .
H19 H 0.740024 -0.218822 0.682419 0.060 Uiso 1 1 calc R . . . .
C49 C 0.4936(2) 0.6586(2) 0.97484(19) 0.0359(7) Uani 1 1 d . . . . .
H49 H 0.437720 0.613319 0.961289 0.043 Uiso 1 1 calc R . . . .
C13 C 0.6430(3) 0.0935(2) 0.4538(2) 0.0455(8) Uani 1 1 d . . . . .
H13 H 0.584360 0.059280 0.416265 0.055 Uiso 1 1 calc R . . . .
C3 C 0.3793(3) 0.1746(3) 0.5277(2) 0.0503(9) Uani 1 1 d . . . . .
H3A H 0.419248 0.189884 0.492154 0.075 Uiso 1 1 calc GR . . . .
H3B H 0.307019 0.189333 0.502617 0.075 Uiso 1 1 calc GR . . . .
H3C H 0.383240 0.107674 0.534893 0.075 Uiso 1 1 calc GR . . . .
C52 C 0.3661(3) 0.9844(2) 0.8048(2) 0.0493(9) Uani 1 1 d . . . . .
H52 H 0.408598 1.039376 0.810668 0.059 Uiso 1 1 calc R . . . .
C33 C 0.3230(2) 0.5457(2) 0.7518(2) 0.0426(8) Uani 1 1 d . . . . .
H33 H 0.370098 0.542985 0.721542 0.051 Uiso 1 1 calc R . . . .
C47 C 0.6481(2) 0.7290(3) 1.0751(2) 0.0443(8) Uani 1 1 d . . . . .
H47 H 0.697042 0.733961 1.128541 0.053 Uiso 1 1 calc R . . . .
C41 C 0.5523(3) 0.6452(2) 0.6239(2) 0.0492(9) Uani 1 1 d . . . . .
H41 H 0.579111 0.627875 0.580507 0.059 Uiso 1 1 calc R . . . .
N6 N 1.0743(3) 0.2716(3) 0.4325(3) 0.0635(10) Uani 1 1 d . . . . .
C25 C 0.5975(3) 0.1302(2) 0.9466(2) 0.0429(8) Uani 1 1 d . . . . .
H25 H 0.537431 0.142629 0.961492 0.051 Uiso 1 1 calc R . . . .
C8 C 0.7090(3) 0.4669(2) 0.5676(2) 0.0393(7) Uani 1 1 d . . . . .
H8 H 0.661177 0.480884 0.517334 0.047 Uiso 1 1 calc R . . . .
C6 C 1.0425(2) 0.1012(2) 0.8675(2) 0.0443(8) Uani 1 1 d . . . . .
H6A H 1.020019 0.100263 0.915785 0.066 Uiso 1 1 calc GR . . . .
H6B H 1.117698 0.097430 0.883666 0.066 Uiso 1 1 calc GR . . . .
H6C H 1.009657 0.047504 0.827674 0.066 Uiso 1 1 calc GR . . . .
C9 C 0.7990(3) 0.5207(2) 0.6035(2) 0.0460(8) Uani 1 1 d . . . . .
H9 H 0.814248 0.572816 0.578563 0.055 Uiso 1 1 calc R . . . .
C55 C 0.2498(2) 0.8240(2) 0.7892(2) 0.0400(7) Uani 1 1 d . . . . .
H55 H 0.206664 0.769232 0.782422 0.048 Uiso 1 1 calc R . . . .
C53 C 0.2619(3) 0.9909(2) 0.7849(2) 0.0395(7) Uani 1 1 d . . . . .
H53 H 0.230750 1.049551 0.776777 0.047 Uiso 1 1 calc R . . . .
C4 C 1.0619(2) 0.2169(3) 0.7355(2) 0.0418(8) Uani 1 1 d . . . . .
H4A H 1.035414 0.162491 0.694808 0.063 Uiso 1 1 calc GR . . . .
H4B H 1.137289 0.215682 0.758014 0.063 Uiso 1 1 calc GR . . . .
H4C H 1.043183 0.274674 0.709434 0.063 Uiso 1 1 calc GR . . . .
C37 C 0.2575(2) 0.6217(2) 0.8505(2) 0.0426(8) Uani 1 1 d . . . . .
H37 H 0.259136 0.671987 0.890881 0.051 Uiso 1 1 calc R . . . .
C51 C 0.4113(3) 0.8984(2) 0.8167(3) 0.0495(9) Uani 1 1 d . . . . .
H51 H 0.484195 0.896899 0.829637 0.059 Uiso 1 1 calc R . . . .
C29 C 0.7142(3) 0.4994(3) 0.9530(2) 0.0552(10) Uani 1 1 d . . . . .
H29 H 0.714949 0.549296 0.993505 0.066 Uiso 1 1 calc R . . . .
C27 C 0.7979(3) 0.3800(3) 0.8970(2) 0.0469(9) Uani 1 1 d . . . . .
H27 H 0.858969 0.347452 0.900442 0.056 Uiso 1 1 calc R . . . .
C54 C 0.2034(3) 0.9097(2) 0.7771(3) 0.0511(9) Uani 1 1 d . . . . .
H54 H 0.130464 0.911924 0.763269 0.061 Uiso 1 1 calc R . . . .
C56 C 0.9965(3) 0.2939(3) 0.3696(3) 0.0566(10) Uani 1 1 d . . . . .
H56 H 0.993880 0.268292 0.316323 0.068 Uiso 1 1 calc R . . . .
C62 C 1.0756(3) 0.0523(2) 0.4879(2) 0.0501(9) Uani 1 1 d . . . . .
H62 H 1.129360 0.089845 0.480850 0.060 Uiso 1 1 calc R . . . .
C48 C 0.5668(3) 0.6637(3) 1.0526(2) 0.0459(8) Uani 1 1 d . . . . .
H48 H 0.560451 0.621728 1.090209 0.055 Uiso 1 1 calc R . . . .
C57 C 0.9200(3) 0.3514(3) 0.3764(3) 0.0541(10) Uani 1 1 d . . . . .
H57 H 0.866080 0.364937 0.329222 0.065 Uiso 1 1 calc R . . . .
C1 C 0.3538(3) 0.2174(3) 0.6950(2) 0.0507(9) Uani 1 1 d . . . . .
H1A H 0.358456 0.150820 0.703720 0.076 Uiso 1 1 calc GR . . . .
H1B H 0.281635 0.230679 0.667642 0.076 Uiso 1 1 calc GR . . . .
H1C H 0.379314 0.255815 0.747957 0.076 Uiso 1 1 calc GR . . . .
C61 C 1.0776(3) 0.0388(3) 0.5651(2) 0.0533(9) Uani 1 1 d . . . . .
H61 H 1.133324 0.066264 0.610294 0.064 Uiso 1 1 calc R . . . .
C24 C 0.6728(3) 0.0768(3) 0.9919(2) 0.0498(9) Uani 1 1 d . . . . .
H24 H 0.665695 0.051418 1.038583 0.060 Uiso 1 1 calc R . . . .
C23 C 0.7585(3) 0.0610(3) 0.9681(2) 0.0516(9) Uani 1 1 d . . . . .
H23 H 0.811406 0.023858 0.998140 0.062 Uiso 1 1 calc R . . . .
C36 C 0.1838(3) 0.5480(3) 0.8356(3) 0.0553(10) Uani 1 1 d . . . . .
H36 H 0.135549 0.549798 0.864942 0.066 Uiso 1 1 calc R . . . .
C34 C 0.2509(3) 0.4712(2) 0.7384(3) 0.0568(10) Uani 1 1 d . . . . .
H34 H 0.250808 0.418745 0.700474 0.068 Uiso 1 1 calc R . . . .
C35 C 0.1802(3) 0.4731(3) 0.7794(3) 0.0584(11) Uani 1 1 d . . . . .
H35 H 0.129487 0.423340 0.768991 0.070 Uiso 1 1 calc R . . . .
C58 C 0.9227(4) 0.3888(3) 0.4526(3) 0.0652(11) Uani 1 1 d . . . . .
H58 H 0.870751 0.428826 0.459642 0.078 Uiso 1 1 calc R . . . .
N8 N 1.1672(4) 0.2459(4) 1.1202(3) 0.1062(16) Uani 1 1 d D U . . .
C28 C 0.8022(3) 0.4523(3) 0.9564(3) 0.0672(13) Uani 1 1 d . . . . .
H28 H 0.865080 0.469506 0.999089 0.081 Uiso 1 1 calc R . . . .
C60 C 1.0754(3) 0.3085(3) 0.5060(3) 0.0689(13) Uani 1 1 d . . . . .
H60 H 1.129832 0.293315 0.552243 0.083 Uiso 1 1 calc R . . . .
C59 C 1.0028(4) 0.3669(3) 0.5192(3) 0.0737(14) Uani 1 1 d . . . . .
H59 H 1.007419 0.392052 0.573042 0.088 Uiso 1 1 calc R . . . .
C63 C 1.1262(4) 0.3264(4) 1.1317(4) 0.0991(17) Uani 1 1 d D U . . .
H63 H 1.171288 0.380864 1.146337 0.119 Uiso 1 1 calc R . . . .
C64 C 1.0296(4) 0.3383(5) 1.1248(4) 0.1001(17) Uani 1 1 d D U . . .
H64 H 0.998702 0.397320 1.123006 0.120 Uiso 1 1 calc R . . . .
C66 C 1.0086(4) 0.1684(4) 1.1109(4) 0.0970(17) Uani 1 1 d D U . . .
H66 H 0.964529 0.114949 1.106701 0.116 Uiso 1 1 calc R . . . .
C67 C 1.1085(5) 0.1619(5) 1.1075(4) 0.1045(18) Uani 1 1 d D U . . .
H67 H 1.135569 0.103132 1.096948 0.125 Uiso 1 1 calc R . . . .
C65 C 0.9798(6) 0.2557(5) 1.1207(5) 0.120(2) Uani 1 1 d D U . . .
H65 H 0.912662 0.260428 1.125499 0.144 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
Ho1 O2 2.1390(18) . ?
Ho1 O1 2.1395(18) . ?
Ho1 N1 2.547(2) . ?
Ho1 N4 2.541(2) . ?
Ho1 N2 2.520(2) . ?
Ho1 N3 2.530(2) . ?
Ho1 N5 2.557(2) . ?
Si2 O2 1.6093(19) . ?
Si2 C5 1.875(3) . ?
Si2 C6 1.873(3) . ?
Si2 C4 1.877(3) . ?
Si1 O1 1.6152(19) . ?
Si1 C2 1.878(3) . ?
Si1 C3 1.878(4) . ?
Si1 C1 1.865(3) . ?
N1 C7 1.335(4) . ?
N1 C11 1.343(4) . ?
N4 C21 1.343(4) . ?
N4 C17 1.345(4) . ?
N2 C31 1.334(4) . ?
N2 C27 1.331(4) . ?
N3 C26 1.342(4) . ?
N3 C22 1.340(4) . ?
N5 C16 1.342(4) . ?
N5 C12 1.339(4) . ?
C7 C8 1.383(4) . ?
C38 C43 1.394(4) . ?
C38 C39 1.396(4) . ?
C38 B1 1.640(4) . ?
C16 C15 1.383(4) . ?
C44 C45 1.407(4) . ?
C44 B1 1.650(4) . ?
C44 C49 1.400(4) . ?
C50 B1 1.668(4) . ?
C50 C55 1.386(4) . ?
C50 C51 1.391(4) . ?
C21 C20 1.387(5) . ?
C32 B1 1.654(4) . ?
C32 C33 1.399(5) . ?
C32 C37 1.399(4) . ?
C43 C42 1.396(4) . ?
C15 C14 1.379(5) . ?
C17 C18 1.379(4) . ?
C11 C10 1.382(4) . ?
C39 C40 1.390(5) . ?
C20 C19 1.375(5) . ?
C10 C9 1.380(5) . ?
C31 C30 1.382(5) . ?
C14 C13 1.376(5) . ?
C12 C13 1.378(5) . ?
C45 C46 1.386(4) . ?
N7 C62 1.360(5) 2_756 ?
N7 C61 1.377(5) . ?
C26 C25 1.379(4) . ?
C30 C29 1.364(5) . ?
C42 C41 1.382(5) . ?
C22 C23 1.383(5) . ?
C46 C47 1.371(5) . ?
C40 C41 1.375(5) . ?
C18 C19 1.370(5) . ?
C49 C48 1.396(4) . ?
C52 C53 1.363(5) . ?
C52 C51 1.390(5) . ?
C33 C34 1.392(4) . ?
C47 C48 1.374(5) . ?
N6 C56 1.328(5) . ?
N6 C60 1.327(6) . ?
C25 C24 1.373(5) . ?
C8 C9 1.375(5) . ?
C55 C54 1.394(4) . ?
C53 C54 1.373(5) . ?
C37 C36 1.397(5) . ?
C29 C28 1.376(6) . ?
C27 C28 1.375(5) . ?
C56 C57 1.369(6) . ?
C62 C61 1.361(5) . ?
C57 C58 1.364(6) . ?
C24 C23 1.374(5) . ?
C36 C35 1.368(6) . ?
C34 C35 1.368(6) . ?
C58 C59 1.381(6) . ?
N8 C63 1.315(6) . ?
N8 C67 1.396(6) . ?
C60 C59 1.367(7) . ?
C63 C64 1.304(5) . ?
C64 C65 1.341(7) . ?
C66 C67 1.390(6) . ?
C66 C65 1.328(7) . ?

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
O2 Ho1 O1 176.12(7) . . ?
O2 Ho1 N1 84.56(7) . . ?
O2 Ho1 N4 86.98(7) . . ?
O2 Ho1 N2 89.84(8) . . ?
O2 Ho1 N3 90.06(7) . . ?
O2 Ho1 N5 92.36(7) . . ?
O1 Ho1 N1 91.57(7) . . ?
O1 Ho1 N4 95.87(7) . . ?
O1 Ho1 N2 89.40(8) . . ?
O1 Ho1 N3 93.33(7) . . ?
O1 Ho1 N5 86.08(7) . . ?
N1 Ho1 N5 72.54(7) . . ?
N4 Ho1 N1 142.26(8) . . ?
N4 Ho1 N5 71.15(7) . . ?
N2 Ho1 N1 72.93(8) . . ?
N2 Ho1 N4 143.83(8) . . ?
N2 Ho1 N3 71.89(8) . . ?
N2 Ho1 N5 145.01(7) . . ?
N3 Ho1 N1 144.41(8) . . ?
N3 Ho1 N4 72.09(8) . . ?
N3 Ho1 N5 142.97(7) . . ?
O2 Si2 C5 111.33(12) . . ?
O2 Si2 C6 111.18(13) . . ?
O2 Si2 C4 110.20(13) . . ?
C5 Si2 C4 108.44(15) . . ?
C6 Si2 C5 107.99(16) . . ?
C6 Si2 C4 107.56(17) . . ?
O1 Si1 C2 111.47(13) . . ?
O1 Si1 C3 112.46(14) . . ?
O1 Si1 C1 110.95(13) . . ?
C3 Si1 C2 105.19(17) . . ?
C1 Si1 C2 108.14(17) . . ?
C1 Si1 C3 108.37(19) . . ?
Si2 O2 Ho1 176.80(12) . . ?
Si1 O1 Ho1 173.87(12) . . ?
C7 N1 Ho1 119.55(18) . . ?
C7 N1 C11 117.3(3) . . ?
C11 N1 Ho1 122.94(19) . . ?
C21 N4 Ho1 124.3(2) . . ?
C21 N4 C17 116.9(3) . . ?
C17 N4 Ho1 118.68(18) . . ?
C31 N2 Ho1 123.7(2) . . ?
C27 N2 Ho1 119.8(2) . . ?
C27 N2 C31 116.5(3) . . ?
C26 N3 Ho1 122.70(19) . . ?
C22 N3 Ho1 120.5(2) . . ?
C22 N3 C26 116.8(3) . . ?
C16 N5 Ho1 123.76(19) . . ?
C12 N5 Ho1 119.1(2) . . ?
C12 N5 C16 117.1(3) . . ?
N1 C7 C8 123.2(3) . . ?
C43 C38 C39 115.0(3) . . ?
C43 C38 B1 124.2(2) . . ?
C39 C38 B1 120.3(3) . . ?
N5 C16 C15 123.2(3) . . ?
C45 C44 B1 121.5(2) . . ?
C49 C44 C45 113.9(3) . . ?
C49 C44 B1 124.6(3) . . ?
C55 C50 B1 124.9(2) . . ?
C55 C50 C51 113.7(3) . . ?
C51 C50 B1 121.3(3) . . ?
N4 C21 C20 122.7(3) . . ?
C33 C32 B1 122.8(3) . . ?
C33 C32 C37 114.7(3) . . ?
C37 C32 B1 122.4(3) . . ?
C38 C43 C42 122.9(3) . . ?
C14 C15 C16 118.7(3) . . ?
N4 C17 C18 123.5(3) . . ?
N1 C11 C10 123.1(3) . . ?
C40 C39 C38 122.9(3) . . ?
C19 C20 C21 119.1(3) . . ?
C9 C10 C11 118.5(3) . . ?
N2 C31 C30 123.7(3) . . ?
C13 C14 C15 118.7(3) . . ?
N5 C12 C13 123.1(3) . . ?
C46 C45 C44 123.3(3) . . ?
C62 N7 C61 116.3(3) 2_756 . ?
C38 B1 C44 110.6(2) . . ?
C38 B1 C50 107.8(2) . . ?
C38 B1 C32 106.9(2) . . ?
C44 B1 C50 110.3(2) . . ?
C44 B1 C32 110.0(2) . . ?
C32 B1 C50 111.2(2) . . ?
N3 C26 C25 123.8(3) . . ?
C29 C30 C31 118.7(3) . . ?
C41 C42 C43 119.8(3) . . ?
N3 C22 C23 122.7(3) . . ?
C47 C46 C45 120.5(3) . . ?
C41 C40 C39 120.2(3) . . ?
C19 C18 C17 118.8(3) . . ?
C18 C19 C20 119.0(3) . . ?
C48 C49 C44 123.2(3) . . ?
C14 C13 C12 119.1(3) . . ?
C53 C52 C51 121.0(3) . . ?
C34 C33 C32 122.8(3) . . ?
C46 C47 C48 118.8(3) . . ?
C40 C41 C42 119.0(3) . . ?
C60 N6 C56 116.2(4) . . ?
C24 C25 C26 118.7(3) . . ?
C9 C8 C7 118.7(3) . . ?
C8 C9 C10 119.1(3) . . ?
C50 C55 C54 123.4(3) . . ?
C52 C53 C54 117.6(3) . . ?
C36 C37 C32 122.3(4) . . ?
C52 C51 C50 123.5(3) . . ?
C30 C29 C28 118.5(3) . . ?
N2 C27 C28 123.4(3) . . ?
C53 C54 C55 120.8(3) . . ?
N6 C56 C57 124.4(4) . . ?
N7 C62 C61 122.0(4) 2_756 . ?
C47 C48 C49 120.3(3) . . ?
C58 C57 C56 118.5(4) . . ?
C62 C61 N7 121.8(4) . . ?
C25 C24 C23 118.6(3) . . ?
C24 C23 C22 119.5(3) . . ?
C35 C36 C37 120.8(4) . . ?
C35 C34 C33 120.5(4) . . ?
C36 C35 C34 118.8(3) . . ?
C57 C58 C59 118.4(4) . . ?
C63 N8 C67 120.1(6) . . ?
C27 C28 C29 119.1(4) . . ?
N6 C60 C59 123.8(4) . . ?
C60 C59 C58 118.7(5) . . ?
C64 C63 N8 126.1(6) . . ?
C63 C64 C65 110.6(7) . . ?
C65 C66 C67 114.3(6) . . ?
C66 C67 N8 116.8(6) . . ?
C66 C65 C64 130.8(7) . . ?

_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_1_CCDC3
_database_code_depnum_ccdc_archive 'CCDC 1962868'
loop_
_audit_author_name
_audit_author_address
'Yan Ma'
;Xi,an Jiaotong University
China
;
_audit_update_record             
;
2019-11-01 deposited with the CCDC.	2020-03-02 downloaded from the CCDC.
;
_audit_creation_date             2019-11-01
_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         
'C41 H43 Ho N5 O2, C24 H20 B, 1.5(C5 H5 N), 0.5(C5 H6 N)'
_chemical_formula_sum            'C75 H73.50 B Ho N7 O2'
_chemical_formula_weight         1280.64
_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'
Ho Ho -0.2175 4.6783 '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      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                   15.645(11)
_cell_length_b                   15.651(11)
_cell_length_c                   28.55(2)
_cell_angle_alpha                101.047(9)
_cell_angle_beta                 93.207(9)
_cell_angle_gamma                90.009(9)
_cell_volume                     6851(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9945
_cell_measurement_temperature    150.0
_cell_measurement_theta_max      25.60
_cell_measurement_theta_min      2.33
_shelx_estimated_absorpt_T_max   0.729
_shelx_estimated_absorpt_T_min   0.671
_exptl_absorpt_coefficient_mu    1.204
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.242
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2642
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.28
_exptl_transmission_factor_max   0.714
_exptl_transmission_factor_min   0.655
_diffrn_reflns_av_R_equivalents  0.0486
_diffrn_reflns_av_unetI/netI     0.0602
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            68037
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.875
_diffrn_reflns_theta_min         1.304
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                20379
_reflns_number_total             25855
_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 v8.27A (Bruker, 2012)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.27A (Bruker, 2012)'
_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    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         2.065
_refine_diff_density_min         -3.037
_refine_diff_density_rms         0.132
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.143
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1557
_refine_ls_number_reflns         25855
_refine_ls_number_restraints     176
_refine_ls_R_factor_all          0.0846
_refine_ls_R_factor_gt           0.0664
_refine_ls_restrained_S_all      1.148
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0560P)²+40.1245P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1625
_refine_ls_wR_factor_ref         0.1713
_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. Restrained distances
 C7AA-C6AA
 1.37 with sigma of 0.01
 C7AA-C8AA
 1.37 with sigma of 0.01
 C8AA-C9AA
 1.37 with sigma of 0.01
 C9AA-N0BA
 1.35 with sigma of 0.01
 N0BA-C1BA
 1.35 with sigma of 0.01
 C1BA-C6AA
 1.37 with sigma of 0.01
 C7AA-N0BA
 2.67 with sigma of 0.01
 C1BA-C8AA
 2.67 with sigma of 0.01
 C6AA-C9AA
 2.77 with sigma of 0.02
3. Rigid bond restraints
 C28, C30
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C30, C31
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C18, C19
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C21B, C22B
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C24B, C25B
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
C0AA \\sim C2AA \\sim C3AA \\sim N4AA \\sim N4AA \\sim C5AA \\sim C5AA \\sim
C2AA: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.01
C38 \\sim C36: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
C39 \\sim C38: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C17) \\sim Ueq, Uanis(C22B) \\sim Ueq, Uanis(C18) \\sim Ueq, Uanis(C23B)
\\sim Ueq, Uanis(C68) \\sim Ueq, Uanis(C24B) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(C70) \\sim Ueq, Uanis(C3AA) \\sim Ueq, Uanis(N4AA) \\sim Ueq, Uanis(C5AA)
\\sim Ueq, Uanis(C7AA) \\sim Ueq, Uanis(C6AA) \\sim Ueq, Uanis(C9AA) \\sim Ueq,
Uanis(N0BA) \\sim Ueq, Uanis(C66) \\sim Ueq, Uanis(C0AA) \\sim Ueq, Uanis(C2AA)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C40B) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C38) \\sim Ueq, Uanis(C3B) \\sim Ueq, Uanis(C30) \\sim Ueq: with sigma of
0.001 and sigma for terminal atoms of 0.001
5.a Secondary CH2 refined with riding coordinates:
 C2AA(H2AA,H2AB)
5.b Aromatic/amide H refined with riding coordinates:
 C41(H41), C35(H35), C33(H33), C27B(H27B), C30(H30), C59B(H59B), C33B(H33B),
 C5B(H5B), C38(H38), C35B(H35B), C30B(H30B), C38B(H38B), C11(H11), C15B(H15B),
 C6B(H6B), C15(H15), C24(H24), C27(H27), C12(H12), C9B(H9B), C65(H65),
 C11B(H11B), C47B(H47B), C65B(H65B), C1B(H1B), C17B(H17B), C16B(H16B),
 C41B(H41B), C46B(H46B), C10B(H10B), C25(H25), C1(H1), C49B(H49B), C12B(H12B),
 C43B(H43B), C20B(H20B), C14B(H14B), C8B(H8B), C23(H23), C64(H64), C14(H14),
 C10(H10), C21(H21), C13B(H13B), C7B(H7B), C4B(H4B), C58B(H58B), C18B(H18B),
 C19B(H19B), C55B(H55B), C61(H61), C61B(H61B), C64B(H64B), C56B(H56B),
 C57B(H57B), C9(H9), C53(H53), C63(H63), C2B(H2B), C6(H6), C59(H59), C13(H13),
 C55(H55), C50B(H50B), C53B(H53B), C63B(H63B), C57(H57), C47(H47), C5(H5),
 C45B(H45B), C44B(H44B), C3B(H3B), C22(H22), C62B(H62B), C2(H2), C49(H49),
 C20(H20), C7(H7), C8(H8), C3(H3), C43(H43), C4(H4), C16(H16), C62(H62),
 C51B(H51B), C58(H58), C66B(H66B), C25B(H25B), C56(H56), C52B(H52B), C52(H52),
 C67B(H67B), C21B(H21B), C51(H51), C68B(H68B), C44(H44), C46(H46), C17(H17),
 C50(H50), C22B(H22B), C70B(H70B), C19(H19), C24B(H24B), C69B(H69B), C45(H45),
 C18(H18), C70(H70), C23B(H23B), C69(H69), C66(H66), C67(H67), C68(H68),
 C0AA(H0AA), C3AA(H3AA), C1AA(H1AA), C5AA(H5AA), C1BA(H1BA), C9AA(H9AA),
 C7AA(H7AA), C6AA(H6AA), C8AA(H8AA)
5.c Idealised Me refined as rotating group:
 C40(H40A,H40B,H40C), C29B(H29D,H29E,H29F), C32B(H32D,H32E,H32F), C37(H37A,
 H37B,H37C), C29(H29A,H29B,H29C), C37B(H37D,H37E,H37F), C40B(H40D,H40E,H40F),
 C32(H32A,H32B,H32C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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
Ho1 Ho 0.83300(2) 0.20734(2) 0.23313(2) 0.02608(9) Uani 1 1 d . . . . .
Ho1B Ho 1.34145(2) 0.72037(2) 0.26906(2) 0.02634(9) Uani 1 1 d . . . . .
O1B O 1.4691(3) 0.7671(3) 0.26504(18) 0.0346(11) Uani 1 1 d . . . . .
O2B O 1.2128(3) 0.6731(3) 0.26753(18) 0.0345(11) Uani 1 1 d . . . . .
O1 O 0.7851(3) 0.3363(3) 0.24022(18) 0.0346(11) Uani 1 1 d . . . . .
O2 O 0.8829(3) 0.0790(3) 0.23175(17) 0.0320(11) Uani 1 1 d . . . . .
N1B N 1.3943(4) 0.5646(4) 0.2484(2) 0.0325(13) Uani 1 1 d . . . . .
N4B N 1.2808(4) 0.8483(4) 0.2342(2) 0.0348(14) Uani 1 1 d . . . . .
N1 N 0.7349(4) 0.1664(4) 0.1583(2) 0.0373(14) Uani 1 1 d . . . . .
C34 C 0.9139(4) 0.0006(4) 0.2358(2) 0.0274(14) Uani 1 1 d . . . . .
N2B N 1.3666(4) 0.6639(4) 0.3468(2) 0.0330(13) Uani 1 1 d . . . . .
N3 N 0.9784(4) 0.2758(4) 0.2617(2) 0.0331(13) Uani 1 1 d . . . . .
N5 N 0.6900(4) 0.1619(4) 0.2604(2) 0.0344(13) Uani 1 1 d . . . . .
N2 N 0.9198(4) 0.2075(4) 0.1610(2) 0.0362(14) Uani 1 1 d . . . . .
N3B N 1.3290(4) 0.8470(4) 0.3379(2) 0.0357(14) Uani 1 1 d . . . . .
C26B C 1.5473(4) 0.7959(4) 0.2573(3) 0.0324(16) Uani 1 1 d . . . . .
C41 C 0.9491(4) -0.0146(4) 0.2808(3) 0.0311(15) Uani 1 1 d . . . . .
H41 H 0.953520 0.032576 0.307342 0.037 Uiso 1 1 calc R . . . .
C35 C 0.9127(4) -0.0688(4) 0.1964(3) 0.0324(15) Uani 1 1 d . . . . .
H35 H 0.893285 -0.059066 0.165706 0.039 Uiso 1 1 calc R . . . .
C33 C 0.7480(4) 0.4666(4) 0.2117(3) 0.0363(17) Uani 1 1 d . . . . .
H33 H 0.758884 0.438542 0.180091 0.044 Uiso 1 1 calc R . . . .
C27B C 1.6099(4) 0.8171(4) 0.2954(3) 0.0324(15) Uani 1 1 d . . . . .
H27B H 1.596125 0.812579 0.326876 0.039 Uiso 1 1 calc R . . . .
C36 C 0.9403(4) -0.1534(4) 0.2016(3) 0.0317(15) Uani 1 1 d . U . . .
C60B C 1.3673(5) 0.2388(5) 0.4783(3) 0.0361(16) Uani 1 1 d . . . . .
C30 C 0.7035(5) 0.5900(5) 0.2689(3) 0.0426(18) Uani 1 1 d . U . . .
H30 H 0.680353 0.646926 0.275252 0.051 Uiso 1 1 calc R . . . .
C59B C 1.3028(5) 0.1638(5) 0.3572(3) 0.0352(16) Uani 1 1 d . . . . .
H59B H 1.357310 0.180398 0.348570 0.042 Uiso 1 1 calc R . . . .
C34B C 1.1309(4) 0.6433(4) 0.2636(3) 0.0340(16) Uani 1 1 d . . . . .
C54B C 1.2694(4) 0.2093(4) 0.3995(2) 0.0311(15) Uani 1 1 d . . . . .
C33B C 1.5684(5) 0.8066(5) 0.2112(3) 0.0387(17) Uani 1 1 d . . . . .
H33B H 1.526027 0.795727 0.185549 0.046 Uiso 1 1 calc R . . . .
C48B C 1.2595(5) 0.3696(5) 0.4592(3) 0.0352(16) Uani 1 1 d . . . . .
N4 N 0.8470(4) 0.2295(5) 0.3248(3) 0.0461(17) Uani 1 1 d . . . . .
C5B C 1.3426(4) 0.4993(4) 0.2252(3) 0.0345(16) Uani 1 1 d . . . . .
H5B H 1.282858 0.509713 0.222217 0.041 Uiso 1 1 calc R . . . .
C42B C 1.3954(5) 0.3355(4) 0.4095(3) 0.0342(16) Uani 1 1 d . . . . .
C38 C 0.9697(4) -0.1679(4) 0.2458(2) 0.0254(13) Uani 1 1 d . U . . .
H38 H 0.985490 -0.224849 0.249685 0.031 Uiso 1 1 calc R . . . .
C35B C 1.0935(5) 0.6004(5) 0.2196(3) 0.0410(18) Uani 1 1 d . . . . .
H35B H 1.127668 0.589706 0.192678 0.049 Uiso 1 1 calc R . . . .
C30B C 1.7134(4) 0.8526(5) 0.2407(3) 0.0395(18) Uani 1 1 d . . . . .
H30B H 1.769268 0.870997 0.235344 0.047 Uiso 1 1 calc R . . . .
C38B C 0.9599(5) 0.5878(5) 0.2537(4) 0.058(3) Uani 1 1 d . . . . .
H38B H 0.901382 0.570356 0.250163 0.070 Uiso 1 1 calc R . . . .
C26 C 0.7577(4) 0.4199(4) 0.2487(3) 0.0303(15) Uani 1 1 d . . . . .
C31B C 1.6517(5) 0.8333(4) 0.2026(3) 0.0368(17) Uani 1 1 d . . . . .
C11 C 0.9927(5) 0.3609(5) 0.2625(3) 0.0377(17) Uani 1 1 d . . . . .
H11 H 0.950396 0.392210 0.247762 0.045 Uiso 1 1 calc R . . . .
C28B C 1.6923(5) 0.8446(5) 0.2873(3) 0.0387(18) Uani 1 1 d . . . . .
C15B C 1.3905(5) 0.9081(5) 0.3497(3) 0.0394(17) Uani 1 1 d . . . . .
H15B H 1.436914 0.906090 0.329422 0.047 Uiso 1 1 calc R . . . .
C48 C 1.3884(5) 0.2410(5) 0.0409(3) 0.0456(19) Uani 1 1 d . . . . .
C6B C 1.4364(5) 0.6875(5) 0.3768(3) 0.0405(18) Uani 1 1 d . . . . .
H6B H 1.476335 0.727202 0.368635 0.049 Uiso 1 1 calc R . . . .
C15 C 1.0417(5) 0.2322(5) 0.2818(3) 0.0362(16) Uani 1 1 d . . . . .
H15 H 1.033746 0.171770 0.280973 0.043 Uiso 1 1 calc R . . . .
C24 C 0.5913(5) 0.0484(5) 0.2695(3) 0.0426(19) Uani 1 1 d . . . . .
H24 H 0.578136 -0.011951 0.265270 0.051 Uiso 1 1 calc R . . . .
C27 C 0.7411(5) 0.4607(5) 0.2956(3) 0.0417(18) Uani 1 1 d . . . . .
H27 H 0.746776 0.429343 0.320971 0.050 Uiso 1 1 calc R . . . .
C28 C 0.7154(5) 0.5510(5) 0.3049(3) 0.0463(19) Uani 1 1 d . U . . .
C12 C 1.0658(5) 0.4054(5) 0.2836(3) 0.0410(18) Uani 1 1 d . . . . .
H12 H 1.072788 0.465723 0.283825 0.049 Uiso 1 1 calc R . . . .
C9B C 1.3214(6) 0.5766(5) 0.4021(3) 0.046(2) Uani 1 1 d . . . . .
H9B H 1.279707 0.538694 0.410271 0.056 Uiso 1 1 calc R . . . .
C65 C 1.2297(5) 0.2277(5) 0.1446(3) 0.0422(18) Uani 1 1 d . . . . .
H65 H 1.246186 0.173308 0.152159 0.051 Uiso 1 1 calc R . . . .
C11B C 1.2623(5) 0.8526(5) 0.3667(3) 0.0418(18) Uani 1 1 d . . . . .
H11B H 1.217300 0.810727 0.358637 0.050 Uiso 1 1 calc R . . . .
C47B C 1.3769(5) 0.3564(5) 0.3640(3) 0.0363(16) Uani 1 1 d . . . . .
H47B H 1.323109 0.338414 0.348089 0.044 Uiso 1 1 calc R . . . .
C65B C 1.4398(5) 0.1868(5) 0.4700(3) 0.0401(18) Uani 1 1 d . . . . .
H65B H 1.468249 0.186104 0.441359 0.048 Uiso 1 1 calc R . . . .
C1B C 1.4793(4) 0.5490(5) 0.2521(3) 0.0365(17) Uani 1 1 d . . . . .
H1B H 1.516429 0.594822 0.267960 0.044 Uiso 1 1 calc R . . . .
C17B C 1.1607(5) 0.9375(5) 0.2184(3) 0.0426(18) Uani 1 1 d . . . . .
H17B H 1.101058 0.948479 0.220051 0.051 Uiso 1 1 calc R . . . .
C40 C 1.0103(5) -0.1121(5) 0.3350(3) 0.0414(18) Uani 1 1 d . . . . .
H40A H 1.026124 -0.056741 0.356173 0.062 Uiso 1 1 calc GR . . . .
H40B H 1.060799 -0.149275 0.330713 0.062 Uiso 1 1 calc GR . . . .
H40C H 0.965848 -0.141385 0.349129 0.062 Uiso 1 1 calc GR . . . .
C16B C 1.1972(5) 0.8677(5) 0.2355(3) 0.0377(17) Uani 1 1 d . . . . .
H16B H 1.160818 0.831415 0.248943 0.045 Uiso 1 1 calc R . . . .
C41B C 1.0810(5) 0.6546(5) 0.3034(3) 0.0424(19) Uani 1 1 d . . . . .
H41B H 1.105248 0.680754 0.333991 0.051 Uiso 1 1 calc R . . . .
C46B C 1.4336(5) 0.4021(5) 0.3411(3) 0.045(2) Uani 1 1 d . . . . .
H46B H 1.417369 0.414910 0.310664 0.054 Uiso 1 1 calc R . . . .
C60 C 1.2597(5) 0.2515(5) 0.1032(3) 0.0380(17) Uani 1 1 d . . . . .
C10B C 1.3098(5) 0.6090(5) 0.3595(3) 0.0386(17) Uani 1 1 d . . . . .
H10B H 1.260311 0.591684 0.339100 0.046 Uiso 1 1 calc R . . . .
C25 C 0.6676(5) 0.0766(5) 0.2548(3) 0.0379(17) Uani 1 1 d . . . . .
H25 H 0.706090 0.034145 0.240088 0.046 Uiso 1 1 calc R . . . .
C1 C 0.6747(5) 0.2226(6) 0.1466(3) 0.0441(19) Uani 1 1 d . . . . .
H1 H 0.667548 0.276373 0.167867 0.053 Uiso 1 1 calc R . . . .
C39 C 0.9767(4) -0.0950(4) 0.2869(2) 0.0286(14) Uani 1 1 d . U . . .
C49B C 1.2850(6) 0.4314(5) 0.5005(3) 0.049(2) Uani 1 1 d . . . . .
H49B H 1.338436 0.423578 0.516576 0.059 Uiso 1 1 calc R . . . .
B1B B 1.3232(5) 0.2886(5) 0.4367(3) 0.0314(17) Uani 1 1 d . . . . .
C12B C 1.2568(6) 0.9172(5) 0.4076(3) 0.050(2) Uani 1 1 d . . . . .
H12B H 1.209164 0.918859 0.427029 0.060 Uiso 1 1 calc R . . . .
C43B C 1.4755(5) 0.3662(5) 0.4311(3) 0.047(2) Uani 1 1 d . . . . .
H43B H 1.491087 0.356586 0.462269 0.056 Uiso 1 1 calc R . . . .
C20B C 1.3319(5) 0.9011(5) 0.2158(3) 0.0416(18) Uani 1 1 d . . . . .
H20B H 1.391256 0.888378 0.215055 0.050 Uiso 1 1 calc R . . . .
C39B C 0.9937(5) 0.6269(5) 0.2979(4) 0.054(2) Uani 1 1 d . . . . .
C14B C 1.3904(6) 0.9745(5) 0.3899(3) 0.047(2) Uani 1 1 d . . . . .
H14B H 1.435922 1.015952 0.397072 0.057 Uiso 1 1 calc R . . . .
C42 C 1.2477(6) 0.1326(6) 0.0252(3) 0.052(2) Uani 1 1 d . . . . .
C8B C 1.3929(6) 0.6000(5) 0.4315(3) 0.049(2) Uani 1 1 d . . . . .
H8B H 1.401766 0.577858 0.460147 0.059 Uiso 1 1 calc R . . . .
C23 C 0.5347(5) 0.1103(5) 0.2906(3) 0.047(2) Uani 1 1 d . . . . .
H23 H 0.481599 0.092714 0.300508 0.056 Uiso 1 1 calc R . . . .
C64 C 1.1762(5) 0.2821(6) 0.1751(3) 0.047(2) Uani 1 1 d . . . . .
H64 H 1.156915 0.263535 0.202560 0.056 Uiso 1 1 calc R . . . .
C14 C 1.1161(5) 0.2713(5) 0.3032(3) 0.0438(19) Uani 1 1 d . . . . .
H14 H 1.158261 0.238286 0.316860 0.053 Uiso 1 1 calc R . . . .
C10 C 0.9776(5) 0.1444(6) 0.1476(3) 0.047(2) Uani 1 1 d . . . . .
H10 H 0.985113 0.100081 0.165970 0.057 Uiso 1 1 calc R . . . .
C21 C 0.6339(5) 0.2215(5) 0.2816(3) 0.0414(18) Uani 1 1 d . . . . .
H21 H 0.648588 0.281514 0.285988 0.050 Uiso 1 1 calc R . . . .
C13B C 1.3221(6) 0.9786(5) 0.4194(3) 0.052(2) Uani 1 1 d . . . . .
H13B H 1.320226 1.022922 0.447141 0.063 Uiso 1 1 calc R . . . .
C7B C 1.4525(6) 0.6566(5) 0.4191(3) 0.049(2) Uani 1 1 d . . . . .
H7B H 1.502789 0.673638 0.438833 0.059 Uiso 1 1 calc R . . . .
C4B C 1.3728(5) 0.4169(5) 0.2053(3) 0.0399(18) Uani 1 1 d . . . . .
H4B H 1.334503 0.371867 0.189830 0.048 Uiso 1 1 calc R . . . .
C58B C 1.2581(5) 0.0948(5) 0.3273(3) 0.045(2) Uani 1 1 d . . . . .
H58B H 1.282992 0.064919 0.299330 0.054 Uiso 1 1 calc R . . . .
C18B C 1.2140(5) 0.9910(5) 0.1989(3) 0.048(2) Uani 1 1 d . . . . .
H18B H 1.191056 1.038755 0.186423 0.058 Uiso 1 1 calc R . . . .
C19B C 1.3029(5) 0.9737(5) 0.1977(3) 0.048(2) Uani 1 1 d . . . . .
H19B H 1.341071 1.009695 0.185224 0.058 Uiso 1 1 calc R . . . .
C31 C 0.7222(5) 0.5547(5) 0.2202(3) 0.047(2) Uani 1 1 d . U . . .
N5B N 1.3402(5) 0.6727(4) 0.1773(3) 0.0484(17) Uani 1 1 d . . . . .
C55B C 1.1898(5) 0.1790(5) 0.4108(3) 0.0422(18) Uani 1 1 d . . . . .
H55B H 1.166311 0.205506 0.439978 0.051 Uiso 1 1 calc R . . . .
C61 C 1.2291(6) 0.3317(6) 0.0938(3) 0.053(2) Uani 1 1 d . . . . .
H61 H 1.244368 0.349454 0.065297 0.063 Uiso 1 1 calc R . . . .
C61B C 1.3287(6) 0.2374(6) 0.5222(3) 0.050(2) Uani 1 1 d . . . . .
H61B H 1.280267 0.272669 0.530135 0.060 Uiso 1 1 calc R . . . .
C29B C 1.7604(5) 0.8651(7) 0.3285(4) 0.060(3) Uani 1 1 d . . . . .
H29D H 1.736337 0.903760 0.355612 0.090 Uiso 1 1 calc GR . . . .
H29E H 1.809626 0.893745 0.318076 0.090 Uiso 1 1 calc GR . . . .
H29F H 1.778756 0.810884 0.338187 0.090 Uiso 1 1 calc GR . . . .
C64B C 1.4723(6) 0.1359(5) 0.5022(3) 0.053(2) Uani 1 1 d . . . . .
H64B H 1.521718 0.101650 0.495028 0.063 Uiso 1 1 calc R . . . .
C56B C 1.1445(6) 0.1119(5) 0.3809(3) 0.047(2) Uani 1 1 d . . . . .
H56B H 1.090232 0.094336 0.389317 0.056 Uiso 1 1 calc R . . . .
C57B C 1.1784(6) 0.0700(5) 0.3382(3) 0.051(2) Uani 1 1 d . . . . .
H57B H 1.146902 0.025174 0.317167 0.062 Uiso 1 1 calc R . . . .
C9 C 1.0262(6) 0.1416(7) 0.1084(3) 0.060(3) Uani 1 1 d . . . . .
H9 H 1.065930 0.095992 0.100439 0.072 Uiso 1 1 calc R . . . .
C53 C 1.4246(5) 0.3214(6) 0.0652(3) 0.051(2) Uani 1 1 d . . . . .
H53 H 1.404307 0.346877 0.095453 0.061 Uiso 1 1 calc R . . . .
C63 C 1.1513(5) 0.3620(6) 0.1657(3) 0.054(2) Uani 1 1 d . . . . .
H63 H 1.117046 0.399532 0.187053 0.065 Uiso 1 1 calc R . . . .
C2B C 1.5148(5) 0.4689(5) 0.2339(3) 0.0409(18) Uani 1 1 d . . . . .
H2B H 1.574433 0.459508 0.238485 0.049 Uiso 1 1 calc R . . . .
C54 C 1.3798(5) 0.1215(5) 0.0925(3) 0.0433(19) Uani 1 1 d . . . . .
C6 C 0.9118(5) 0.2693(6) 0.1338(3) 0.048(2) Uani 1 1 d . . . . .
H6 H 0.871932 0.314683 0.142306 0.058 Uiso 1 1 calc R . . . .
C59 C 1.4038(6) 0.0380(6) 0.0715(4) 0.060(2) Uani 1 1 d . . . . .
H59 H 1.379747 0.013652 0.040550 0.072 Uiso 1 1 calc R . . . .
C13 C 1.1294(5) 0.3594(5) 0.3047(3) 0.047(2) Uani 1 1 d . . . . .
H13 H 1.180214 0.387921 0.319666 0.056 Uiso 1 1 calc R . . . .
C55 C 1.4184(5) 0.1502(6) 0.1379(3) 0.0459(19) Uani 1 1 d . . . . .
H55 H 1.403736 0.206515 0.154234 0.055 Uiso 1 1 calc R . . . .
C36B C 1.0085(5) 0.5729(5) 0.2139(4) 0.048(2) Uani 1 1 d . . . . .
C50B C 1.2362(7) 0.5031(6) 0.5190(3) 0.065(3) Uani 1 1 d . . . . .
H50B H 1.255515 0.541717 0.547511 0.078 Uiso 1 1 calc R . . . .
C53B C 1.1812(5) 0.3876(5) 0.4358(3) 0.046(2) Uani 1 1 d . . . . .
H53B H 1.161148 0.348820 0.407550 0.055 Uiso 1 1 calc R . . . .
C63B C 1.4325(6) 0.1351(6) 0.5445(4) 0.059(3) Uani 1 1 d . . . . .
H63B H 1.454312 0.100640 0.566388 0.071 Uiso 1 1 calc R . . . .
C57 C 1.4979(6) 0.0206(7) 0.1388(4) 0.068(3) Uani 1 1 d . . . . .
H57 H 1.537093 -0.013165 0.154093 0.082 Uiso 1 1 calc R . . . .
C47 C 1.2038(6) 0.0588(7) 0.0325(4) 0.060(3) Uani 1 1 d . . . . .
H47 H 1.220114 0.035417 0.059941 0.072 Uiso 1 1 calc R . . . .
C5 C 0.7436(5) 0.0911(5) 0.1268(3) 0.046(2) Uani 1 1 d . . . . .
H5 H 0.785261 0.051063 0.134423 0.055 Uiso 1 1 calc R . . . .
C45B C 1.5130(6) 0.4285(5) 0.3628(4) 0.053(2) Uani 1 1 d . . . . .
H45B H 1.552613 0.457933 0.347290 0.064 Uiso 1 1 calc R . . . .
C44B C 1.5334(6) 0.4108(6) 0.4079(4) 0.057(2) Uani 1 1 d . . . . .
H44B H 1.587426 0.429044 0.423503 0.068 Uiso 1 1 calc R . . . .
C3B C 1.4614(5) 0.4027(5) 0.2087(3) 0.0383(17) Uani 1 1 d . U . . .
H3B H 1.484433 0.348603 0.194064 0.046 Uiso 1 1 calc R . . . .
C22 C 0.5561(5) 0.1983(5) 0.2971(3) 0.0442(19) Uani 1 1 d . . . . .
H22 H 0.518317 0.241479 0.311821 0.053 Uiso 1 1 calc R . . . .
C62B C 1.3603(7) 0.1857(7) 0.5541(3) 0.063(3) Uani 1 1 d . . . . .
H62B H 1.331916 0.185100 0.582574 0.076 Uiso 1 1 calc R . . . .
C2 C 0.6233(5) 0.2039(7) 0.1046(3) 0.055(2) Uani 1 1 d . . . . .
H2 H 0.581109 0.243974 0.097744 0.066 Uiso 1 1 calc R . . . .
C49 C 1.4228(7) 0.2077(7) -0.0034(4) 0.066(3) Uani 1 1 d . . . . .
H49 H 1.401786 0.153273 -0.020984 0.079 Uiso 1 1 calc R . . . .
C20 C 0.8437(5) 0.1590(7) 0.3462(3) 0.052(2) Uani 1 1 d . . . . .
H20 H 0.817986 0.106928 0.328442 0.062 Uiso 1 1 calc R . . . .
C7 C 0.9585(7) 0.2698(7) 0.0944(3) 0.066(3) Uani 1 1 d . . . . .
H7 H 0.950817 0.314608 0.076397 0.079 Uiso 1 1 calc R . . . .
N6B N 0.7364(8) 0.0987(8) 0.4784(4) 0.097(3) Uani 1 1 d . . . . .
C8 C 1.0173(6) 0.2039(7) 0.0812(3) 0.063(3) Uani 1 1 d . . . . .
H8 H 1.050194 0.202441 0.054087 0.076 Uiso 1 1 calc R . . . .
C3 C 0.6340(6) 0.1264(8) 0.0728(3) 0.064(3) Uani 1 1 d . . . . .
H3 H 0.599659 0.113117 0.043823 0.077 Uiso 1 1 calc R . . . .
C43 C 1.2179(7) 0.1632(8) -0.0162(4) 0.076(3) Uani 1 1 d . . . . .
H43 H 1.244925 0.213265 -0.023316 0.091 Uiso 1 1 calc R . . . .
C4 C 0.6952(6) 0.0686(7) 0.0838(3) 0.060(3) Uani 1 1 d . . . . .
H4 H 0.703976 0.015061 0.062589 0.072 Uiso 1 1 calc R . . . .
C16 C 0.8802(6) 0.3046(8) 0.3528(4) 0.067(3) Uani 1 1 d . . . . .
H16 H 0.879919 0.355719 0.339517 0.080 Uiso 1 1 calc R . . . .
C62 C 1.1772(6) 0.3861(6) 0.1248(4) 0.059(2) Uani 1 1 d . . . . .
H62 H 1.159575 0.440345 0.117455 0.071 Uiso 1 1 calc R . . . .
C51B C 1.1590(7) 0.5178(7) 0.4954(4) 0.072(3) Uani 1 1 d . . . . .
H51B H 1.124826 0.566104 0.507935 0.087 Uiso 1 1 calc R . . . .
C32B C 1.6745(6) 0.8392(6) 0.1524(3) 0.055(2) Uani 1 1 d . . . . .
H32D H 1.695108 0.782696 0.136195 0.083 Uiso 1 1 calc GR . . . .
H32E H 1.719467 0.883456 0.153955 0.083 Uiso 1 1 calc GR . . . .
H32F H 1.623655 0.855376 0.134531 0.083 Uiso 1 1 calc GR . . . .
C37 C 0.9370(7) -0.2281(6) 0.1589(3) 0.066(3) Uani 1 1 d . . . . .
H37A H 0.893892 -0.270964 0.163181 0.099 Uiso 1 1 calc GR . . . .
H37B H 0.993204 -0.255812 0.156290 0.099 Uiso 1 1 calc GR . . . .
H37C H 0.921939 -0.205887 0.129739 0.099 Uiso 1 1 calc GR . . . .
C58 C 1.4619(7) -0.0126(7) 0.0940(5) 0.072(3) Uani 1 1 d . . . . .
H58 H 1.476111 -0.069375 0.078101 0.087 Uiso 1 1 calc R . . . .
C66B C 0.7289(8) 0.1876(9) 0.4898(4) 0.082(3) Uani 1 1 d . . . . .
H66B H 0.754721 0.217122 0.519432 0.098 Uiso 1 1 calc R . . . .
B03M B 1.3196(6) 0.1866(6) 0.0652(3) 0.041(2) Uani 1 1 d . . . . .
C29 C 0.6992(6) 0.5951(6) 0.3563(4) 0.068(3) Uani 1 1 d . . . . .
H29A H 0.742678 0.640486 0.367718 0.102 Uiso 1 1 calc GR . . . .
H29B H 0.702184 0.551673 0.376928 0.102 Uiso 1 1 calc GR . . . .
H29C H 0.642262 0.621306 0.357184 0.102 Uiso 1 1 calc GR . . . .
C25B C 1.4105(8) 0.6379(6) 0.1560(3) 0.068(3) Uani 1 1 d . U . . .
H25B H 1.463726 0.644828 0.174027 0.081 Uiso 1 1 calc R . . . .
C37B C 0.9696(6) 0.5271(6) 0.1652(4) 0.070(3) Uani 1 1 d . . . . .
H37D H 0.988479 0.556861 0.140351 0.105 Uiso 1 1 calc GR . . . .
H37E H 0.906967 0.528669 0.165516 0.105 Uiso 1 1 calc GR . . . .
H37F H 0.988295 0.466436 0.158686 0.105 Uiso 1 1 calc GR . . . .
C56 C 1.4768(6) 0.1031(6) 0.1614(4) 0.057(2) Uani 1 1 d . . . . .
H56 H 1.501359 0.127346 0.192272 0.068 Uiso 1 1 calc R . . . .
C52B C 1.1320(6) 0.4612(6) 0.4533(4) 0.064(3) Uani 1 1 d . . . . .
H52B H 1.080428 0.472140 0.436283 0.077 Uiso 1 1 calc R . . . .
C52 C 1.4885(6) 0.3643(7) 0.0467(4) 0.066(3) Uani 1 1 d . . . . .
H52 H 1.511432 0.417574 0.064659 0.080 Uiso 1 1 calc R . . . .
C67B C 0.6867(8) 0.2355(9) 0.4613(5) 0.088(4) Uani 1 1 d . . . . .
H67B H 0.683358 0.296945 0.470740 0.106 Uiso 1 1 calc R . . . .
C21B C 1.2642(7) 0.6657(7) 0.1511(3) 0.071(3) Uani 1 1 d . U . . .
H21B H 1.214523 0.691801 0.165100 0.085 Uiso 1 1 calc R . . . .
C51 C 1.5195(7) 0.3305(7) 0.0024(4) 0.075(3) Uani 1 1 d . . . . .
H51 H 1.562229 0.360666 -0.010532 0.090 Uiso 1 1 calc R . . . .
C68B C 0.6487(8) 0.1935(12) 0.4183(5) 0.100(5) Uani 1 1 d . . . . .
H68B H 0.619100 0.224916 0.397152 0.120 Uiso 1 1 calc R . . . .
C44 C 1.1511(9) 0.1239(10) -0.0472(5) 0.098(4) Uani 1 1 d . . . . .
H44 H 1.134069 0.146750 -0.074716 0.118 Uiso 1 1 calc R . . . .
C46 C 1.1369(7) 0.0173(8) 0.0016(4) 0.080(4) Uani 1 1 d . . . . .
H46 H 1.110390 -0.033918 0.007533 0.096 Uiso 1 1 calc R . . . .
C17 C 0.9143(8) 0.3107(10) 0.3995(4) 0.089(4) Uani 1 1 d . U . . .
H17 H 0.937771 0.363731 0.417489 0.106 Uiso 1 1 calc R . . . .
C50 C 1.4860(7) 0.2506(7) -0.0227(4) 0.077(3) Uani 1 1 d . . . . .
H50 H 1.506545 0.225744 -0.052906 0.092 Uiso 1 1 calc R . . . .
C22B C 1.2585(10) 0.6202(9) 0.1034(4) 0.092(4) Uani 1 1 d . U . . .
H22B H 1.206142 0.615797 0.084555 0.111 Uiso 1 1 calc R . . . .
C70B C 0.6993(10) 0.0614(9) 0.4374(5) 0.095(4) Uani 1 1 d . . . . .
H70B H 0.703692 -0.000031 0.428250 0.113 Uiso 1 1 calc R . . . .
C19 C 0.8762(7) 0.1592(9) 0.3931(4) 0.082(3) Uani 1 1 d . U . . .
H19 H 0.873740 0.108704 0.406872 0.098 Uiso 1 1 calc R . . . .
C40B C 0.9401(8) 0.6410(8) 0.3421(5) 0.096(4) Uani 1 1 d . U . . .
H40D H 0.883190 0.661682 0.333817 0.144 Uiso 1 1 calc GR . . . .
H40E H 0.968532 0.684360 0.367546 0.144 Uiso 1 1 calc GR . . . .
H40F H 0.934443 0.585878 0.353247 0.144 Uiso 1 1 calc GR . . . .
C24B C 1.4091(10) 0.5926(8) 0.1090(4) 0.088(3) Uani 1 1 d . U . . .
H24B H 1.459966 0.570566 0.094716 0.106 Uiso 1 1 calc R . . . .
C69B C 0.6552(8) 0.1042(12) 0.4071(5) 0.098(4) Uani 1 1 d . . . . .
H69B H 0.628731 0.072758 0.378180 0.117 Uiso 1 1 calc R . . . .
C32 C 0.7127(7) 0.6040(6) 0.1798(5) 0.081(4) Uani 1 1 d . . . . .
H32A H 0.749019 0.577830 0.154092 0.121 Uiso 1 1 calc GR . . . .
H32B H 0.730034 0.664904 0.191437 0.121 Uiso 1 1 calc GR . . . .
H32C H 0.652773 0.601477 0.167491 0.121 Uiso 1 1 calc GR . . . .
C45 C 1.1103(8) 0.0526(11) -0.0379(5) 0.095(5) Uani 1 1 d . . . . .
H45 H 1.063571 0.026939 -0.058414 0.114 Uiso 1 1 calc R . . . .
C18 C 0.9122(9) 0.2366(11) 0.4182(5) 0.097(4) Uani 1 1 d . U . . .
H18 H 0.936386 0.238259 0.449630 0.116 Uiso 1 1 calc R . . . .
C70 C 0.7815(16) 0.2421(15) -0.0071(8) 0.148(7) Uani 1 1 d . U . . .
H70 H 0.758699 0.269710 0.022092 0.177 Uiso 1 1 calc R . . . .
N6 N 0.8664(16) 0.2617(17) -0.0137(7) 0.214(10) Uani 1 1 d . . . . .
C23B C 1.3335(12) 0.5816(10) 0.0851(5) 0.110(5) Uani 1 1 d . U . . .
H23B H 1.330020 0.545950 0.054145 0.132 Uiso 1 1 calc R . . . .
C69 C 0.7303(12) 0.1895(11) -0.0370(7) 0.121(5) Uani 1 1 d . . . . .
H69 H 0.672604 0.180352 -0.030286 0.146 Uiso 1 1 calc R . . . .
C66 C 0.8933(17) 0.2198(17) -0.0567(10) 0.170(8) Uani 1 1 d . U . . .
H66 H 0.948753 0.232281 -0.065739 0.204 Uiso 1 1 calc R . . . .
C67 C 0.8451(18) 0.1637(14) -0.0855(7) 0.164(9) Uani 1 1 d . . . . .
H67 H 0.869519 0.131805 -0.113175 0.196 Uiso 1 1 calc R . . . .
C68 C 0.7640(17) 0.1477(15) -0.0790(9) 0.159(8) Uani 1 1 d . U . . .
H68 H 0.730128 0.108771 -0.102347 0.191 Uiso 1 1 calc R . . . .
C0AA C 0.7025(16) 0.5944(16) 0.0421(8) 0.157(6) Uani 1 1 d . U . . .
H0AA H 0.672185 0.643408 0.035003 0.189 Uiso 1 1 calc R . . . .
C3AA C 0.6971(15) 0.4541(15) 0.0642(8) 0.167(6) Uani 1 1 d . U . . .
H3AA H 0.665729 0.406929 0.071622 0.200 Uiso 1 1 calc R . . . .
N4AA N 0.7859(13) 0.4567(13) 0.0672(7) 0.174(5) Uani 1 1 d . U . . .
C1AA C 0.6556(13) 0.5266(13) 0.0493(7) 0.150(8) Uani 1 1 d . . . . .
H1AA H 0.595008 0.526812 0.044444 0.179 Uiso 1 1 calc R . . . .
C5AA C 0.8297(16) 0.5245(17) 0.0548(8) 0.175(5) Uani 1 1 d . U . . .
H5AA H 0.890147 0.520217 0.053554 0.210 Uiso 1 1 calc R . . . .
C2AA C 0.7909(15) 0.5992(15) 0.0440(8) 0.167(5) Uani 1 1 d . U . . .
H2AA H 0.810365 0.650044 0.068589 0.201 Uiso 1 1 calc R . . . .
H2AB H 0.809672 0.608455 0.012835 0.201 Uiso 1 1 calc R . . . .
C1BA C 1.0714(9) 0.2036(9) 0.5362(5) 0.104(5) Uani 1 1 d D . . . .
H1BA H 1.119252 0.166021 0.532670 0.125 Uiso 1 1 calc R . . . .
N0BA N 0.9934(10) 0.1753(9) 0.5454(6) 0.155(6) Uani 1 1 d D U . . .
C9AA C 0.9281(10) 0.2258(10) 0.5618(6) 0.129(6) Uani 1 1 d D U . . .
H9AA H 0.882113 0.206207 0.577487 0.155 Uiso 1 1 calc R . . . .
C7AA C 1.0071(11) 0.3441(10) 0.5397(7) 0.155(7) Uani 1 1 d D U . . .
H7AA H 1.008591 0.402817 0.535427 0.186 Uiso 1 1 calc R . . . .
C6AA C 1.0777(11) 0.2905(10) 0.5323(7) 0.153(7) Uani 1 1 d D U . . .
H6AA H 1.130332 0.313236 0.524519 0.183 Uiso 1 1 calc R . . . .
C8AA C 0.9350(10) 0.3079(11) 0.5535(9) 0.191(11) Uani 1 1 d D . . . .
H8AA H 0.885700 0.343385 0.557671 0.230 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
Ho1 O1 2.130(5) . ?
Ho1 O2 2.150(4) . ?
Ho1 N1 2.537(6) . ?
Ho1 N3 2.538(6) . ?
Ho1 N5 2.555(6) . ?
Ho1 N2 2.529(6) . ?
Ho1 N4 2.571(7) . ?
Ho1B O1B 2.143(5) . ?
Ho1B O2B 2.139(5) . ?
Ho1B N1B 2.546(6) . ?
Ho1B N4B 2.561(6) . ?
Ho1B N2B 2.552(6) . ?
Ho1B N3B 2.526(6) . ?
Ho1B N5B 2.581(7) . ?
O1B C26B 1.348(8) . ?
O2B C34B 1.355(8) . ?
O1 C26 1.358(8) . ?
O2 C34 1.343(8) . ?
N1B C5B 1.348(9) . ?
N1B C1B 1.354(9) . ?
N4B C16B 1.343(9) . ?
N4B C20B 1.346(9) . ?
N1 C1 1.361(9) . ?
N1 C5 1.350(10) . ?
C34 C41 1.432(10) . ?
C34 C35 1.406(10) . ?
N2B C6B 1.355(9) . ?
N2B C10B 1.348(9) . ?
N3 C11 1.348(9) . ?
N3 C15 1.364(9) . ?
N5 C25 1.356(9) . ?
N5 C21 1.359(9) . ?
N2 C10 1.355(10) . ?
N2 C6 1.354(10) . ?
N3B C15B 1.339(10) . ?
N3B C11B 1.357(10) . ?
C26B C27B 1.413(10) . ?
C26B C33B 1.416(11) . ?
C41 C39 1.368(9) . ?
C35 C36 1.425(9) . ?
C33 C26 1.396(10) . ?
C33 C31 1.417(10) . ?
C27B C28B 1.405(10) . ?
C36 C38 1.379(10) . ?
C36 C37 1.517(11) . ?
C60B C65B 1.400(11) . ?
C60B B1B 1.660(10) . ?
C60B C61B 1.427(11) . ?
C30 C28 1.297(12) . ?
C30 C31 1.442(12) . ?
C59B C54B 1.408(10) . ?
C59B C58B 1.400(10) . ?
C34B C35B 1.400(11) . ?
C34B C41B 1.398(11) . ?
C54B B1B 1.664(10) . ?
C54B C55B 1.408(10) . ?
C33B C31B 1.417(10) . ?
C48B C49B 1.413(11) . ?
C48B B1B 1.665(11) . ?
C48B C53B 1.416(11) . ?
N4 C20 1.360(11) . ?
N4 C16 1.373(12) . ?
C5B C4B 1.400(10) . ?
C42B C47B 1.413(10) . ?
C42B B1B 1.654(11) . ?
C42B C43B 1.407(11) . ?
C38 C39 1.472(9) . ?
C35B C36B 1.390(11) . ?
C30B C31B 1.402(11) . ?
C30B C28B 1.417(11) . ?
C38B C39B 1.370(14) . ?
C38B C36B 1.383(14) . ?
C26 C27 1.408(11) . ?
C31B C32B 1.515(11) . ?
C11 C12 1.384(10) . ?
C28B C29B 1.527(12) . ?
C15B C14B 1.394(11) . ?
C48 C53 1.416(12) . ?
C48 C49 1.409(12) . ?
C48 B03M 1.636(13) . ?
C6B C7B 1.395(11) . ?
C15 C14 1.372(10) . ?
C24 C25 1.387(10) . ?
C24 C23 1.385(11) . ?
C27 C28 1.448(10) . ?
C28 C29 1.534(12) . ?
C12 C13 1.403(11) . ?
C9B C10B 1.406(11) . ?
C9B C8B 1.368(12) . ?
C65 C60 1.410(11) . ?
C65 C64 1.409(11) . ?
C11B C12B 1.398(11) . ?
C47B C46B 1.404(11) . ?
C65B C64B 1.403(11) . ?
C1B C2B 1.390(10) . ?
C17B C16B 1.390(10) . ?
C17B C18B 1.393(11) . ?
C40 C39 1.513(10) . ?
C41B C39B 1.424(11) . ?
C46B C45B 1.385(12) . ?
C60 C61 1.411(11) . ?
C60 B03M 1.667(11) . ?
C1 C2 1.387(12) . ?
C49B C50B 1.393(12) . ?
C12B C13B 1.385(13) . ?
C43B C44B 1.409(12) . ?
C20B C19B 1.401(11) . ?
C39B C40B 1.535(14) . ?
C14B C13B 1.390(13) . ?
C42 C47 1.398(14) . ?
C42 C43 1.416(14) . ?
C42 B03M 1.663(12) . ?
C8B C7B 1.392(12) . ?
C23 C22 1.392(11) . ?
C64 C63 1.379(13) . ?
C14 C13 1.386(11) . ?
C10 C9 1.381(12) . ?
C21 C22 1.391(11) . ?
C4B C3B 1.404(10) . ?
C58B C57B 1.375(12) . ?
C18B C19B 1.417(12) . ?
C31 C32 1.507(13) . ?
N5B C25B 1.351(12) . ?
N5B C21B 1.362(12) . ?
C55B C56B 1.388(11) . ?
C61 C62 1.401(12) . ?
C61B C62B 1.399(12) . ?
C64B C63B 1.392(13) . ?
C56B C57B 1.400(12) . ?
C9 C8 1.360(14) . ?
C53 C52 1.387(13) . ?
C63 C62 1.377(13) . ?
C2B C3B 1.391(11) . ?
C54 C59 1.390(12) . ?
C54 C55 1.391(11) . ?
C54 B03M 1.660(12) . ?
C6 C7 1.377(12) . ?
C59 C58 1.411(14) . ?
C55 C56 1.397(12) . ?
C36B C37B 1.530(13) . ?
C50B C51B 1.391(15) . ?
C53B C52B 1.411(11) . ?
C63B C62B 1.390(14) . ?
C57 C58 1.375(15) . ?
C57 C56 1.377(14) . ?
C47 C46 1.404(14) . ?
C5 C4 1.390(12) . ?
C45B C44B 1.388(13) . ?
C2 C3 1.385(14) . ?
C49 C50 1.390(14) . ?
C20 C19 1.405(14) . ?
C7 C8 1.394(15) . ?
N6B C66B 1.374(16) . ?
N6B C70B 1.307(17) . ?
C3 C4 1.381(14) . ?
C43 C44 1.392(16) . ?
C16 C17 1.394(16) . ?
C51B C52B 1.396(14) . ?
C66B C67B 1.355(17) . ?
C25B C24B 1.390(15) . ?
C52 C51 1.388(14) . ?
C67B C68B 1.380(19) . ?
C21B C22B 1.408(16) . ?
C51 C50 1.402(16) . ?
C68B C69B 1.38(2) . ?
C44 C45 1.362(19) . ?
C46 C45 1.391(19) . ?
C17 C18 1.367(19) . ?
C22B C23B 1.40(2) . ?
C70B C69B 1.352(19) . ?
C19 C18 1.386(19) . ?
C24B C23B 1.326(19) . ?
C70 N6 1.39(3) . ?
C70 C69 1.31(2) . ?
N6 C66 1.37(3) . ?
C69 C68 1.38(3) . ?
C66 C67 1.29(3) . ?
C67 C68 1.32(3) . ?
C0AA C1AA 1.34(3) . ?
C0AA C2AA 1.38(3) . ?
C3AA N4AA 1.39(2) . ?
C3AA C1AA 1.43(2) . ?
N4AA C5AA 1.37(3) . ?
C5AA C2AA 1.39(3) . ?
C1BA N0BA 1.354(9) . ?
C1BA C6AA 1.391(9) . ?
N0BA C9AA 1.341(9) . ?
C9AA C8AA 1.354(9) . ?
C7AA C6AA 1.388(9) . ?
C7AA C8AA 1.374(9) . ?

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
O1 Ho1 O2 175.68(19) . . ?
O1 Ho1 N1 87.85(19) . . ?
O1 Ho1 N3 87.12(18) . . ?
O1 Ho1 N5 88.06(19) . . ?
O1 Ho1 N2 97.8(2) . . ?
O1 Ho1 N4 88.5(2) . . ?
O2 Ho1 N1 95.91(19) . . ?
O2 Ho1 N3 91.23(18) . . ?
O2 Ho1 N5 90.96(18) . . ?
O2 Ho1 N2 85.41(19) . . ?
O2 Ho1 N4 87.2(2) . . ?
N1 Ho1 N3 141.46(19) . . ?
N1 Ho1 N5 73.6(2) . . ?
N1 Ho1 N4 146.4(2) . . ?
N3 Ho1 N5 144.2(2) . . ?
N3 Ho1 N4 71.5(2) . . ?
N5 Ho1 N4 72.9(2) . . ?
N2 Ho1 N1 71.4(2) . . ?
N2 Ho1 N3 71.52(19) . . ?
N2 Ho1 N5 144.22(19) . . ?
N2 Ho1 N4 142.1(2) . . ?
O1B Ho1B N1B 89.58(18) . . ?
O1B Ho1B N4B 90.31(19) . . ?
O1B Ho1B N2B 97.24(19) . . ?
O1B Ho1B N3B 85.96(19) . . ?
O1B Ho1B N5B 86.3(2) . . ?
O2B Ho1B O1B 175.80(19) . . ?
O2B Ho1B N1B 90.06(18) . . ?
O2B Ho1B N4B 87.54(19) . . ?
O2B Ho1B N2B 86.63(19) . . ?
O2B Ho1B N3B 96.8(2) . . ?
O2B Ho1B N5B 89.7(2) . . ?
N1B Ho1B N4B 144.4(2) . . ?
N1B Ho1B N2B 71.92(19) . . ?
N1B Ho1B N5B 70.8(2) . . ?
N4B Ho1B N5B 73.7(2) . . ?
N2B Ho1B N4B 143.20(18) . . ?
N2B Ho1B N5B 142.5(2) . . ?
N3B Ho1B N1B 142.60(19) . . ?
N3B Ho1B N4B 72.8(2) . . ?
N3B Ho1B N2B 71.87(19) . . ?
N3B Ho1B N5B 145.5(2) . . ?
C26B O1B Ho1B 173.7(5) . . ?
C34B O2B Ho1B 176.4(5) . . ?
C26 O1 Ho1 175.0(5) . . ?
C34 O2 Ho1 174.1(4) . . ?
C5B N1B Ho1B 121.4(4) . . ?
C5B N1B C1B 117.9(6) . . ?
C1B N1B Ho1B 119.4(5) . . ?
C16B N4B Ho1B 121.3(5) . . ?
C16B N4B C20B 117.3(6) . . ?
C20B N4B Ho1B 121.4(5) . . ?
C1 N1 Ho1 120.9(5) . . ?
C5 N1 Ho1 122.0(5) . . ?
C5 N1 C1 116.9(7) . . ?
O2 C34 C41 120.6(6) . . ?
O2 C34 C35 121.3(6) . . ?
C35 C34 C41 118.1(6) . . ?
C6B N2B Ho1B 122.1(5) . . ?
C10B N2B Ho1B 120.5(5) . . ?
C10B N2B C6B 117.3(7) . . ?
C11 N3 Ho1 120.4(4) . . ?
C11 N3 C15 116.7(6) . . ?
C15 N3 Ho1 122.5(5) . . ?
C25 N5 Ho1 120.9(5) . . ?
C25 N5 C21 117.4(6) . . ?
C21 N5 Ho1 121.7(5) . . ?
C10 N2 Ho1 120.9(5) . . ?
C6 N2 Ho1 122.9(5) . . ?
C6 N2 C10 116.2(7) . . ?
C15B N3B Ho1B 121.7(5) . . ?
C15B N3B C11B 117.0(7) . . ?
C11B N3B Ho1B 121.1(5) . . ?
O1B C26B C27B 120.4(7) . . ?
O1B C26B C33B 121.1(7) . . ?
C27B C26B C33B 118.5(6) . . ?
C39 C41 C34 122.1(6) . . ?
C34 C35 C36 121.1(7) . . ?
C26 C33 C31 121.7(7) . . ?
C28B C27B C26B 120.7(7) . . ?
C35 C36 C37 120.6(7) . . ?
C38 C36 C35 119.9(7) . . ?
C38 C36 C37 119.5(6) . . ?
C65B C60B B1B 121.6(7) . . ?
C65B C60B C61B 115.4(7) . . ?
C61B C60B B1B 122.6(7) . . ?
C28 C30 C31 125.8(8) . . ?
C58B C59B C54B 122.0(7) . . ?
O2B C34B C35B 121.3(7) . . ?
O2B C34B C41B 120.9(7) . . ?
C41B C34B C35B 117.9(7) . . ?
C59B C54B B1B 122.8(6) . . ?
C55B C54B C59B 115.8(7) . . ?
C55B C54B B1B 121.2(6) . . ?
C26B C33B C31B 121.2(7) . . ?
C49B C48B B1B 121.6(7) . . ?
C49B C48B C53B 115.1(7) . . ?
C53B C48B B1B 123.0(6) . . ?
C20 N4 Ho1 119.4(6) . . ?
C20 N4 C16 116.0(9) . . ?
C16 N4 Ho1 122.3(6) . . ?
N1B C5B C4B 122.9(6) . . ?
C47B C42B B1B 121.5(6) . . ?
C43B C42B C47B 114.5(7) . . ?
C43B C42B B1B 123.7(7) . . ?
C36 C38 C39 119.8(6) . . ?
C36B C35B C34B 122.6(8) . . ?
C31B C30B C28B 120.0(7) . . ?
C39B C38B C36B 122.0(7) . . ?
O1 C26 C33 121.0(7) . . ?
O1 C26 C27 119.5(6) . . ?
C33 C26 C27 119.5(6) . . ?
C33B C31B C32B 120.3(8) . . ?
C30B C31B C33B 119.4(7) . . ?
C30B C31B C32B 120.3(7) . . ?
N3 C11 C12 123.5(7) . . ?
C27B C28B C30B 120.2(7) . . ?
C27B C28B C29B 120.4(7) . . ?
C30B C28B C29B 119.4(7) . . ?
N3B C15B C14B 123.8(8) . . ?
C53 C48 B03M 122.1(7) . . ?
C49 C48 C53 114.8(8) . . ?
C49 C48 B03M 122.7(8) . . ?
N2B C6B C7B 123.3(7) . . ?
N3 C15 C14 123.4(7) . . ?
C23 C24 C25 118.5(7) . . ?
C26 C27 C28 119.4(7) . . ?
C30 C28 C27 118.4(8) . . ?
C30 C28 C29 122.7(8) . . ?
C27 C28 C29 118.8(9) . . ?
C11 C12 C13 118.7(7) . . ?
C8B C9B C10B 119.6(8) . . ?
C64 C65 C60 122.1(8) . . ?
N3B C11B C12B 123.0(8) . . ?
C46B C47B C42B 123.6(7) . . ?
C60B C65B C64B 122.7(8) . . ?
N1B C1B C2B 123.0(7) . . ?
C16B C17B C18B 118.0(7) . . ?
N4B C16B C17B 124.2(7) . . ?
C34B C41B C39B 119.9(8) . . ?
C45B C46B C47B 120.0(8) . . ?
C65 C60 C61 115.0(7) . . ?
C65 C60 B03M 123.0(7) . . ?
C61 C60 B03M 121.8(7) . . ?
N2B C10B C9B 122.2(7) . . ?
N5 C25 C24 123.2(7) . . ?
N1 C1 C2 122.2(8) . . ?
C41 C39 C38 118.8(6) . . ?
C41 C39 C40 122.2(6) . . ?
C38 C39 C40 119.0(6) . . ?
C50B C49B C48B 123.7(8) . . ?
C60B B1B C54B 103.7(5) . . ?
C60B B1B C48B 112.7(6) . . ?
C54B B1B C48B 111.9(6) . . ?
C42B B1B C60B 112.3(6) . . ?
C42B B1B C54B 112.3(6) . . ?
C42B B1B C48B 104.3(6) . . ?
C13B C12B C11B 118.7(8) . . ?
C42B C43B C44B 122.2(8) . . ?
N4B C20B C19B 123.9(7) . . ?
C38B C39B C41B 119.4(8) . . ?
C38B C39B C40B 121.8(9) . . ?
C41B C39B C40B 118.8(10) . . ?
C13B C14B C15B 118.4(8) . . ?
C47 C42 C43 113.8(9) . . ?
C47 C42 B03M 122.9(8) . . ?
C43 C42 B03M 122.8(9) . . ?
C9B C8B C7B 119.2(8) . . ?
C24 C23 C22 119.7(7) . . ?
C63 C64 C65 120.9(8) . . ?
C15 C14 C13 119.5(7) . . ?
N2 C10 C9 122.9(9) . . ?
N5 C21 C22 122.7(7) . . ?
C12B C13B C14B 119.1(8) . . ?
C8B C7B C6B 118.3(8) . . ?
C5B C4B C3B 118.2(7) . . ?
C57B C58B C59B 120.6(8) . . ?
C17B C18B C19B 119.6(7) . . ?
C20B C19B C18B 117.0(7) . . ?
C33 C31 C30 114.8(7) . . ?
C33 C31 C32 120.8(8) . . ?
C30 C31 C32 124.4(8) . . ?
C25B N5B Ho1B 120.7(7) . . ?
C25B N5B C21B 118.4(9) . . ?
C21B N5B Ho1B 119.5(6) . . ?
C56B C55B C54B 122.4(8) . . ?
C62 C61 C60 122.5(8) . . ?
C62B C61B C60B 121.9(9) . . ?
C63B C64B C65B 120.4(9) . . ?
C55B C56B C57B 120.2(8) . . ?
C58B C57B C56B 118.9(7) . . ?
C8 C9 C10 120.3(9) . . ?
C52 C53 C48 122.6(9) . . ?
C62 C63 C64 118.5(8) . . ?
C1B C2B C3B 118.8(7) . . ?
C59 C54 C55 113.4(8) . . ?
C59 C54 B03M 124.7(8) . . ?
C55 C54 B03M 121.7(7) . . ?
N2 C6 C7 123.3(9) . . ?
C54 C59 C58 123.4(9) . . ?
C14 C13 C12 118.3(7) . . ?
C54 C55 C56 125.5(9) . . ?
C35B C36B C37B 121.1(9) . . ?
C38B C36B C35B 118.1(8) . . ?
C38B C36B C37B 120.8(8) . . ?
C51B C50B C49B 119.5(8) . . ?
C52B C53B C48B 122.1(8) . . ?
C62B C63B C64B 118.6(8) . . ?
C58 C57 C56 119.4(9) . . ?
C42 C47 C46 124.0(11) . . ?
N1 C5 C4 124.0(8) . . ?
C46B C45B C44B 118.3(8) . . ?
C45B C44B C43B 121.3(8) . . ?
C2B C3B C4B 119.0(7) . . ?
C21 C22 C23 118.5(7) . . ?
C63B C62B C61B 120.8(9) . . ?
C3 C2 C1 119.6(8) . . ?
C50 C49 C48 123.2(10) . . ?
N4 C20 C19 123.6(10) . . ?
C6 C7 C8 119.4(9) . . ?
C70B N6B C66B 115.6(12) . . ?
C9 C8 C7 117.9(9) . . ?
C4 C3 C2 119.2(8) . . ?
C44 C43 C42 123.4(13) . . ?
C3 C4 C5 118.0(9) . . ?
N4 C16 C17 124.3(12) . . ?
C63 C62 C61 120.9(9) . . ?
C50B C51B C52B 119.6(8) . . ?
C57 C58 C59 119.9(9) . . ?
C67B C66B N6B 123.6(12) . . ?
C48 B03M C60 112.4(7) . . ?
C48 B03M C42 112.5(7) . . ?
C48 B03M C54 104.2(6) . . ?
C42 B03M C60 103.3(6) . . ?
C54 B03M C60 111.9(6) . . ?
C54 B03M C42 112.9(7) . . ?
N5B C25B C24B 123.6(12) . . ?
C57 C56 C55 118.5(10) . . ?
C51B C52B C53B 120.0(9) . . ?
C53 C52 C51 121.0(10) . . ?
C66B C67B C68B 118.8(13) . . ?
N5B C21B C22B 120.7(12) . . ?
C52 C51 C50 118.2(9) . . ?
C69B C68B C67B 117.5(13) . . ?
C45 C44 C43 119.9(13) . . ?
C45 C46 C47 118.6(12) . . ?
C18 C17 C16 116.7(12) . . ?
C49 C50 C51 120.2(9) . . ?
C23B C22B C21B 117.0(13) . . ?
N6B C70B C69B 124.5(14) . . ?
C18 C19 C20 116.7(12) . . ?
C23B C24B C25B 117.0(14) . . ?
C70B C69B C68B 120.0(13) . . ?
C44 C45 C46 120.2(11) . . ?
C17 C18 C19 122.6(12) . . ?
C69 C70 N6 126(2) . . ?
C66 N6 C70 113(2) . . ?
C24B C23B C22B 123.0(14) . . ?
C70 C69 C68 117(2) . . ?
C67 C66 N6 122(3) . . ?
C66 C67 C68 124(2) . . ?
C67 C68 C69 118(2) . . ?
C1AA C0AA C2AA 126(2) . . ?
N4AA C3AA C1AA 116(2) . . ?
C5AA N4AA C3AA 121(2) . . ?
C0AA C1AA C3AA 120(2) . . ?
N4AA C5AA C2AA 124(2) . . ?
C0AA C2AA C5AA 113(2) . . ?
N0BA C1BA C6AA 116.5(14) . . ?
C9AA N0BA C1BA 125.9(15) . . ?
N0BA C9AA C8AA 112.7(15) . . ?
C8AA C7AA C6AA 116.5(15) . . ?
C7AA C6AA C1BA 119.9(15) . . ?
C9AA C8AA C7AA 125.6(15) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
