# Electronic Supplementary Material (ESI) for Green Chemistry.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_20220506_ts3_0m_5
_database_code_depnum_ccdc_archive 'CCDC 2171688'
loop_
_audit_author_name
_audit_author_address
'Sheng Tao'
;Shihezi University
China
;
_audit_update_record             
;
2022-05-09 deposited with the CCDC.	2023-07-20 downloaded from the CCDC.
;
_audit_creation_date             2022-05-07
_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         'C27 H39 B2 N3 O4'
_chemical_formula_sum            'C27 H39 B2 N3 O4'
_chemical_formula_weight         491.23
_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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   11.5388(5)
_cell_length_b                   15.2170(7)
_cell_length_c                   31.3898(14)
_cell_angle_alpha                88.955(2)
_cell_angle_beta                 88.529(2)
_cell_angle_gamma                76.813(3)
_cell_volume                     5364.1(4)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9849
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      71.84
_cell_measurement_theta_min      3.28
_shelx_estimated_absorpt_T_max   0.894
_shelx_estimated_absorpt_T_min   0.842
_exptl_absorpt_coefficient_mu    0.637
_exptl_absorpt_correction_T_max  0.7536
_exptl_absorpt_correction_T_min  0.5436
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
 TWINABS-2012/1 (Bruker,2012) was used for absorption correction.

Final HKLF 4 output contains 146677 reflections, Rint = 0.1155
 (51190 with I > 3sig(I), Rint = 0.0851)
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.217
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             2112
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.18
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0851
_diffrn_reflns_av_unetI/netI     0.0707
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            21455
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.493
_diffrn_reflns_theta_min         2.816
_diffrn_ambient_temperature      173.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                14189
_reflns_number_total             21455
_reflns_special_details          
;
 _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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_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         0.460
_refine_diff_density_min         -0.342
_refine_diff_density_rms         0.093
_refine_ls_extinction_coef       0.0026(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1355
_refine_ls_number_reflns         21455
_refine_ls_number_restraints     70
_refine_ls_R_factor_all          0.1375
_refine_ls_R_factor_gt           0.0966
_refine_ls_restrained_S_all      1.100
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1498P)²+4.2067P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2478
_refine_ls_wR_factor_ref         0.2946
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.5332(19)
 0.4668(19)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 C26A-C27A = C27-C26 = C26A-C25 = C26-C25
 1.53 with sigma of 0.01
4. Uiso/Uaniso restraints and constraints
C25 \\sim C26 \\sim C26A \\sim C27 \\sim C27A: within 3.8A with sigma of 0.01
and sigma for terminal atoms of 0.02
Uanis(C27) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
5. Others
 Sof(H25C)=Sof(H25D)=Sof(C26A)=Sof(H26C)=Sof(H26D)=Sof(C27A)=Sof(H27D)=
 Sof(H27E)=Sof(H27F)=1-FVAR(1)
 Sof(H25A)=Sof(H25B)=Sof(C26)=Sof(H26A)=Sof(H26B)=Sof(C27)=Sof(H27A)=Sof(H27B)=
 Sof(H27C)=FVAR(1)
6.a Secondary CH2 refined with riding coordinates:
 C25(H25A,H25B), C25(H25C,H25D), C26(H26A,H26B), C26A(H26C,H26D), C79(H79A,
 H79B), C80(H80A,H80B), C106(H10D,H10E), C107(H10F,H10G), C52(H52A,H52B),
 C53(H53A,H53B)
6.b Aromatic/amide H refined with riding coordinates:
 C14(H14), C15(H15), C16(H16), C17(H17), C21(H21), C22(H22), C23(H23),
 C24(H24), C68(H68), C69(H69), C70(H70), C71(H71), C75(H75), C76(H76), C77(H77),
  C78(H78), C95(H95), C96(H96), C97(H97), C98(H98), C102(H102), C103(H103),
 C104(H104), C105(H105), C41(H41), C42(H42), C43(H43), C44(H44), C48(H48),
 C49(H49), C50(H50), C51(H51)
6.c Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C3(H3A,H3B,H3C), C5(H5A,H5B,H5C), C6(H6A,H6B,H6C), C9(H9A,
 H9B,H9C), C10(H10A,H10B,H10C), C12(H12A,H12B,H12C), C13(H13A,H13B,H13C),
 C27(H27A,H27B,H27C), C27A(H27D,H27E,H27F), C56(H56A,H56B,H56C), C57(H57A,H57B,
 H57C), C59(H59A,H59B,H59C), C60(H60A,H60B,H60C), C63(H63A,H63B,H63C), C64(H64A,
 H64B,H64C), C66(H66A,H66B,H66C), C67(H67A,H67B,H67C), C81(H81A,H81B,H81C),
 C83(H83A,H83B,H83C), C84(H84A,H84B,H84C), C86(H86A,H86B,H86C), C87(H87A,H87B,
 H87C), C90(H90A,H90B,H90C), C91(H91A,H91B,H91C), C93(H93A,H93B,H93C), C94(H94A,
 H94B,H94C), C108(H10H,H10I,H10J), C29(H29A,H29B,H29C), C30(H30A,H30B,H30C),
 C32(H32A,H32B,H32C), C33(H33A,H33B,H33C), C36(H36A,H36B,H36C), C37(H37A,H37B,
 H37C), C39(H39A,H39B,H39C), C40(H40A,H40B,H40C), C54(H54A,H54B,H54C)
;
_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
B1 B 0.7412(6) 0.3016(4) 0.6156(2) 0.0473(14) Uani 1 1 d . . . . .
B2 B 0.6605(7) 0.1491(5) 0.6156(2) 0.0521(15) Uani 1 1 d . . . . .
C1 C 0.8196(6) 0.3325(4) 0.6807(2) 0.0563(14) Uani 1 1 d . . . . .
C2 C 0.7532(7) 0.2946(6) 0.7170(2) 0.0719(19) Uani 1 1 d . . . . .
H2A H 0.687189 0.342307 0.727540 0.108 Uiso 1 1 calc GR . . . .
H2B H 0.808050 0.272799 0.740176 0.108 Uiso 1 1 calc GR . . . .
H2C H 0.721939 0.244640 0.706383 0.108 Uiso 1 1 calc GR . . . .
C3 C 0.8673(8) 0.4105(5) 0.6965(3) 0.0715(19) Uani 1 1 d . . . . .
H3A H 0.904303 0.437131 0.672581 0.107 Uiso 1 1 calc GR . . . .
H3B H 0.926632 0.388652 0.718270 0.107 Uiso 1 1 calc GR . . . .
H3C H 0.801669 0.456256 0.708738 0.107 Uiso 1 1 calc GR . . . .
C4 C 0.9152(6) 0.2572(4) 0.6568(2) 0.0576(15) Uani 1 1 d . . . . .
C5 C 0.9629(7) 0.1740(5) 0.6839(3) 0.0701(19) Uani 1 1 d . . . . .
H5A H 0.897151 0.146615 0.693024 0.105 Uiso 1 1 calc GR . . . .
H5B H 1.001124 0.191080 0.708963 0.105 Uiso 1 1 calc GR . . . .
H5C H 1.021355 0.130385 0.667141 0.105 Uiso 1 1 calc GR . . . .
C6 C 1.0182(7) 0.2902(6) 0.6377(3) 0.0697(19) Uani 1 1 d . . . . .
H6A H 1.065302 0.243800 0.619003 0.105 Uiso 1 1 calc GR . . . .
H6B H 1.068303 0.302753 0.660491 0.105 Uiso 1 1 calc GR . . . .
H6C H 0.988353 0.345494 0.621066 0.105 Uiso 1 1 calc GR . . . .
C7 C 0.6282(6) 0.2545(4) 0.60423(19) 0.0492(13) Uani 1 1 d . . . . .
C8 C 0.6867(7) 0.0198(4) 0.6549(2) 0.0578(15) Uani 1 1 d . . . . .
C9 C 0.5638(7) -0.0007(5) 0.6644(3) 0.0712(19) Uani 1 1 d . . . . .
H9A H 0.531827 0.026788 0.691512 0.107 Uiso 1 1 calc GR . . . .
H9B H 0.572012 -0.066181 0.666386 0.107 Uiso 1 1 calc GR . . . .
H9C H 0.509505 0.024238 0.641488 0.107 Uiso 1 1 calc GR . . . .
C10 C 0.7741(8) -0.0224(5) 0.6894(3) 0.073(2) Uani 1 1 d . . . . .
H10A H 0.848756 -0.002645 0.685108 0.109 Uiso 1 1 calc GR . . . .
H10B H 0.790097 -0.088331 0.687789 0.109 Uiso 1 1 calc GR . . . .
H10C H 0.739591 -0.003197 0.717528 0.109 Uiso 1 1 calc GR . . . .
C11 C 0.7328(6) -0.0006(4) 0.6085(2) 0.0552(14) Uani 1 1 d . . . . .
C12 C 0.6889(7) -0.0761(4) 0.5879(3) 0.0681(18) Uani 1 1 d . . . . .
H12A H 0.601687 -0.060930 0.587868 0.102 Uiso 1 1 calc GR . . . .
H12B H 0.716843 -0.132436 0.604009 0.102 Uiso 1 1 calc GR . . . .
H12C H 0.719886 -0.083731 0.558509 0.102 Uiso 1 1 calc GR . . . .
C13 C 0.8672(7) -0.0168(5) 0.6039(3) 0.0657(17) Uani 1 1 d . . . . .
H13A H 0.890839 -0.026335 0.573829 0.099 Uiso 1 1 calc GR . . . .
H13B H 0.904298 -0.070417 0.620636 0.099 Uiso 1 1 calc GR . . . .
H13C H 0.893240 0.035736 0.614260 0.099 Uiso 1 1 calc GR . . . .
C14 C 0.8137(6) 0.4125(4) 0.5588(2) 0.0543(14) Uani 1 1 d . . . . .
H14 H 0.864468 0.428237 0.579288 0.065 Uiso 1 1 calc R . . . .
C15 C 0.8082(7) 0.4512(5) 0.5195(2) 0.0596(16) Uani 1 1 d . . . . .
H15 H 0.855627 0.493036 0.512262 0.072 Uiso 1 1 calc R . . . .
C16 C 0.7323(6) 0.4291(4) 0.4897(2) 0.0554(15) Uani 1 1 d . . . . .
H16 H 0.727160 0.456636 0.462230 0.066 Uiso 1 1 calc R . . . .
C17 C 0.6651(6) 0.3679(4) 0.49986(19) 0.0508(13) Uani 1 1 d . . . . .
H17 H 0.613527 0.352016 0.479724 0.061 Uiso 1 1 calc R . . . .
C18 C 0.6748(5) 0.3294(4) 0.54105(19) 0.0468(12) Uani 1 1 d . . . . .
C19 C 0.4901(6) 0.2785(4) 0.5483(2) 0.0518(14) Uani 1 1 d . . . . .
C20 C 0.4260(6) 0.3020(4) 0.5869(2) 0.0530(14) Uani 1 1 d . . . . .
C21 C 0.3024(6) 0.3246(4) 0.5866(2) 0.0587(15) Uani 1 1 d . . . . .
H21 H 0.256980 0.340602 0.612097 0.070 Uiso 1 1 calc R . . . .
C22 C 0.2468(6) 0.3232(4) 0.5477(3) 0.0644(18) Uani 1 1 d . . . . .
H22 H 0.162332 0.339852 0.546767 0.077 Uiso 1 1 calc R . . . .
C23 C 0.3111(6) 0.2983(5) 0.5107(2) 0.0603(16) Uani 1 1 d . . . . .
H23 H 0.269938 0.296293 0.485017 0.072 Uiso 1 1 calc R . . . .
C24 C 0.4361(6) 0.2758(4) 0.5098(2) 0.0583(15) Uani 1 1 d . . . . .
H24 H 0.480925 0.259625 0.484150 0.070 Uiso 1 1 calc R . . . .
C25 C 0.4678(7) 0.3264(5) 0.6624(2) 0.0689(17) Uani 1 1 d D U . . .
H25A H 0.391418 0.371585 0.659958 0.083 Uiso 0.710(12) 1 calc R . P A 1
H25B H 0.526547 0.359525 0.672166 0.083 Uiso 0.710(12) 1 calc R . P A 1
H25C H 0.410598 0.385771 0.663181 0.083 Uiso 0.290(12) 1 calc R . P A 2
H25D H 0.536423 0.327491 0.680510 0.083 Uiso 0.290(12) 1 calc R . P A 2
C26 C 0.4502(8) 0.2642(7) 0.6988(3) 0.063(2) Uani 0.710(12) 1 d D U P A 1
H26A H 0.435229 0.298347 0.725687 0.076 Uiso 0.710(12) 1 calc R . P A 1
H26B H 0.522774 0.215500 0.702028 0.076 Uiso 0.710(12) 1 calc R . P A 1
C26A C 0.408(2) 0.2474(13) 0.6747(8) 0.074(4) Uani 0.290(12) 1 d D U P A 2
H26C H 0.358706 0.238243 0.650471 0.089 Uiso 0.290(12) 1 calc R . P A 2
H26D H 0.471743 0.191949 0.677543 0.089 Uiso 0.290(12) 1 calc R . P A 2
C27 C 0.3447(10) 0.2239(8) 0.6895(4) 0.075(3) Uani 0.710(12) 1 d D U P A 1
H27A H 0.357786 0.193550 0.661937 0.112 Uiso 0.710(12) 1 calc GR . P A 1
H27B H 0.272026 0.272019 0.688613 0.112 Uiso 0.710(12) 1 calc GR . P A 1
H27C H 0.336193 0.180060 0.711958 0.112 Uiso 0.710(12) 1 calc GR . P A 1
C27A C 0.329(2) 0.255(2) 0.7152(8) 0.073(5) Uani 0.290(12) 1 d D U P A 2
H27D H 0.296140 0.201555 0.718441 0.109 Uiso 0.290(12) 1 calc GR . P A 2
H27E H 0.263818 0.309103 0.713013 0.109 Uiso 0.290(12) 1 calc GR . P A 2
H27F H 0.376818 0.260375 0.740016 0.109 Uiso 0.290(12) 1 calc GR . P A 2
N1 N 0.7478(4) 0.3515(3) 0.56949(16) 0.0463(10) Uani 1 1 d . . . . .
N2 N 0.6150(4) 0.2667(3) 0.55711(16) 0.0463(10) Uani 1 1 d . . . . .
N3 N 0.5041(5) 0.2987(3) 0.61954(17) 0.0521(11) Uani 1 1 d . . . . .
O1 O 0.7343(4) 0.3673(3) 0.64806(14) 0.0551(10) Uani 1 1 d . . . . .
O2 O 0.8472(4) 0.2309(3) 0.62321(14) 0.0543(10) Uani 1 1 d . . . . .
O3 O 0.6697(4) 0.1176(3) 0.65678(14) 0.0548(10) Uani 1 1 d . . . . .
O4 O 0.6842(4) 0.0832(3) 0.58619(13) 0.0522(10) Uani 1 1 d . . . . .
B5 B 0.8694(6) 0.7455(4) 0.1009(2) 0.0431(13) Uani 1 1 d . . . . .
B6 B 0.6374(6) 0.7591(4) 0.1181(2) 0.0434(13) Uani 1 1 d . . . . .
C55 C 0.8975(5) 0.8810(4) 0.1281(2) 0.0499(13) Uani 1 1 d . . . . .
C56 C 0.9831(6) 0.9193(4) 0.0996(2) 0.0588(15) Uani 1 1 d . . . . .
H56A H 1.033032 0.870685 0.082867 0.088 Uiso 1 1 calc GR . . . .
H56B H 1.033596 0.946991 0.117227 0.088 Uiso 1 1 calc GR . . . .
H56C H 0.937592 0.965078 0.080308 0.088 Uiso 1 1 calc GR . . . .
C57 C 0.8186(6) 0.9587(4) 0.1527(2) 0.0585(15) Uani 1 1 d . . . . .
H57A H 0.779498 1.005488 0.132647 0.088 Uiso 1 1 calc GR . . . .
H57B H 0.867475 0.984189 0.171999 0.088 Uiso 1 1 calc GR . . . .
H57C H 0.758050 0.936245 0.169381 0.088 Uiso 1 1 calc GR . . . .
C58 C 0.9607(5) 0.8001(4) 0.1568(2) 0.0482(13) Uani 1 1 d . . . . .
C59 C 1.0882(6) 0.8004(5) 0.1678(2) 0.0593(15) Uani 1 1 d . . . . .
H59A H 1.119565 0.749171 0.186880 0.089 Uiso 1 1 calc GR . . . .
H59B H 1.089855 0.856821 0.182080 0.089 Uiso 1 1 calc GR . . . .
H59C H 1.137412 0.795219 0.141679 0.089 Uiso 1 1 calc GR . . . .
C60 C 0.8910(6) 0.7894(4) 0.1982(2) 0.0544(14) Uani 1 1 d . . . . .
H60A H 0.808446 0.789563 0.191519 0.082 Uiso 1 1 calc GR . . . .
H60B H 0.892307 0.839550 0.217163 0.082 Uiso 1 1 calc GR . . . .
H60C H 0.927862 0.732191 0.212257 0.082 Uiso 1 1 calc GR . . . .
C61 C 0.7564(5) 0.6934(4) 0.10130(18) 0.0434(11) Uani 1 1 d . . . . .
C62 C 0.4650(5) 0.8676(4) 0.11640(19) 0.0488(13) Uani 1 1 d . . . . .
C63 C 0.3403(6) 0.8699(5) 0.1021(2) 0.0579(15) Uani 1 1 d . . . . .
H63A H 0.331209 0.892902 0.072713 0.087 Uiso 1 1 calc GR . . . .
H63B H 0.282614 0.909541 0.120783 0.087 Uiso 1 1 calc GR . . . .
H63C H 0.326146 0.808811 0.103503 0.087 Uiso 1 1 calc GR . . . .
C64 C 0.4969(6) 0.9568(4) 0.1053(2) 0.0558(14) Uani 1 1 d . . . . .
H64A H 0.575368 0.956862 0.116434 0.084 Uiso 1 1 calc GR . . . .
H64B H 0.437193 1.006360 0.117918 0.084 Uiso 1 1 calc GR . . . .
H64C H 0.498609 0.964832 0.074212 0.084 Uiso 1 1 calc GR . . . .
C65 C 0.4914(5) 0.8344(4) 0.1629(2) 0.0495(13) Uani 1 1 d . . . . .
C66 C 0.4182(6) 0.7677(5) 0.1787(2) 0.0652(17) Uani 1 1 d . . . . .
H66A H 0.421722 0.721139 0.157231 0.098 Uiso 1 1 calc GR . . . .
H66B H 0.335265 0.799881 0.183534 0.098 Uiso 1 1 calc GR . . . .
H66C H 0.450750 0.739311 0.205428 0.098 Uiso 1 1 calc GR . . . .
C67 C 0.4816(7) 0.9097(5) 0.1954(2) 0.0645(17) Uani 1 1 d . . . . .
H67A H 0.499890 0.883057 0.223826 0.097 Uiso 1 1 calc GR . . . .
H67B H 0.400509 0.947454 0.195724 0.097 Uiso 1 1 calc GR . . . .
H67C H 0.538176 0.946801 0.187565 0.097 Uiso 1 1 calc GR . . . .
C68 C 1.0289(6) 0.7149(4) 0.0356(2) 0.0542(14) Uani 1 1 d . . . . .
H68 H 1.081653 0.741853 0.050869 0.065 Uiso 1 1 calc R . . . .
C69 C 1.0624(6) 0.6815(4) -0.0033(2) 0.0551(14) Uani 1 1 d . . . . .
H69 H 1.138747 0.682679 -0.015031 0.066 Uiso 1 1 calc R . . . .
C70 C 0.9827(6) 0.6449(5) -0.0262(2) 0.0569(15) Uani 1 1 d . . . . .
H70 H 1.004359 0.623138 -0.054174 0.068 Uiso 1 1 calc R . . . .
C71 C 0.8724(6) 0.6398(4) -0.00885(19) 0.0489(13) Uani 1 1 d . . . . .
H71 H 0.817434 0.615276 -0.024151 0.059 Uiso 1 1 calc R . . . .
C72 C 0.8471(5) 0.6727(4) 0.03241(19) 0.0463(12) Uani 1 1 d . . . . .
C73 C 0.7024(5) 0.5876(4) 0.05585(19) 0.0448(12) Uani 1 1 d . . . . .
C74 C 0.7319(5) 0.5453(4) 0.09594(19) 0.0465(12) Uani 1 1 d . . . . .
C75 C 0.7112(6) 0.4601(4) 0.1030(2) 0.0552(14) Uani 1 1 d . . . . .
H75 H 0.731949 0.428879 0.129154 0.066 Uiso 1 1 calc R . . . .
C76 C 0.6591(6) 0.4209(4) 0.0707(2) 0.0572(15) Uani 1 1 d . . . . .
H76 H 0.643930 0.362695 0.075492 0.069 Uiso 1 1 calc R . . . .
C77 C 0.6290(6) 0.4646(5) 0.0321(2) 0.0569(15) Uani 1 1 d . . . . .
H77 H 0.592294 0.436782 0.010991 0.068 Uiso 1 1 calc R . . . .
C78 C 0.6526(5) 0.5500(4) 0.0240(2) 0.0507(13) Uani 1 1 d . . . . .
H78 H 0.634553 0.580295 -0.002579 0.061 Uiso 1 1 calc R . . . .
C79 C 0.8173(6) 0.5760(4) 0.16412(19) 0.0512(13) Uani 1 1 d . . . . .
H79A H 0.864221 0.618588 0.173760 0.061 Uiso 1 1 calc R . . . .
H79B H 0.870626 0.515042 0.163966 0.061 Uiso 1 1 calc R . . . .
C80 C 0.7178(7) 0.5760(5) 0.1963(2) 0.0680(18) Uani 1 1 d . . . . .
H80A H 0.663332 0.540394 0.185359 0.082 Uiso 1 1 calc R . . . .
H80B H 0.671603 0.638620 0.200676 0.082 Uiso 1 1 calc R . . . .
C81 C 0.7675(11) 0.5355(8) 0.2390(3) 0.110(4) Uani 1 1 d . . . . .
H81A H 0.813787 0.473667 0.234609 0.165 Uiso 1 1 calc GR . . . .
H81B H 0.701531 0.534736 0.259163 0.165 Uiso 1 1 calc GR . . . .
H81C H 0.818922 0.572109 0.250363 0.165 Uiso 1 1 calc GR . . . .
N7 N 0.9218(4) 0.7113(3) 0.05376(15) 0.0449(10) Uani 1 1 d . . . . .
N8 N 0.7432(4) 0.6712(3) 0.05573(15) 0.0437(10) Uani 1 1 d . . . . .
N9 N 0.7814(5) 0.6002(3) 0.12091(16) 0.0478(11) Uani 1 1 d . . . . .
O9 O 0.8236(3) 0.8419(2) 0.10282(13) 0.0462(9) Uani 1 1 d . . . . .
O10 O 0.9633(3) 0.7230(3) 0.13085(13) 0.0474(9) Uani 1 1 d . . . . .
O11 O 0.5477(3) 0.7984(3) 0.09137(12) 0.0468(9) Uani 1 1 d . . . . .
O12 O 0.6160(3) 0.7835(3) 0.15987(13) 0.0468(9) Uani 1 1 d . . . . .
B7 B 0.2417(6) 0.1916(4) 0.1138(2) 0.0466(14) Uani 1 1 d . . . . .
B8 B 0.3221(6) 0.3432(4) 0.1150(2) 0.0485(14) Uani 1 1 d . . . . .
C82 C 0.0631(6) 0.2327(4) 0.1540(2) 0.0539(14) Uani 1 1 d . . . . .
C83 C 0.0056(7) 0.3161(5) 0.1797(2) 0.0651(17) Uani 1 1 d . . . . .
H83A H 0.067572 0.345160 0.189472 0.098 Uiso 1 1 calc GR . . . .
H83B H -0.037844 0.298293 0.204361 0.098 Uiso 1 1 calc GR . . . .
H83C H -0.049695 0.358562 0.161693 0.098 Uiso 1 1 calc GR . . . .
C84 C -0.0366(6) 0.1970(5) 0.1338(2) 0.0647(17) Uani 1 1 d . . . . .
H84A H -0.081703 0.243292 0.114645 0.097 Uiso 1 1 calc GR . . . .
H84B H -0.090049 0.182455 0.156238 0.097 Uiso 1 1 calc GR . . . .
H84C H -0.001775 0.142602 0.117557 0.097 Uiso 1 1 calc GR . . . .
C85 C 0.1548(5) 0.1602(4) 0.17891(19) 0.0509(13) Uani 1 1 d . . . . .
C86 C 0.2151(6) 0.1989(5) 0.2139(2) 0.0643(17) Uani 1 1 d . . . . .
H86A H 0.282186 0.152491 0.224375 0.096 Uiso 1 1 calc GR . . . .
H86B H 0.157948 0.218678 0.237330 0.096 Uiso 1 1 calc GR . . . .
H86C H 0.244398 0.250482 0.202628 0.096 Uiso 1 1 calc GR . . . .
C87 C 0.1066(7) 0.0813(5) 0.1964(2) 0.0653(17) Uani 1 1 d . . . . .
H87A H 0.080621 0.049772 0.172792 0.098 Uiso 1 1 calc GR . . . .
H87B H 0.038854 0.103954 0.215807 0.098 Uiso 1 1 calc GR . . . .
H87C H 0.169226 0.039538 0.211896 0.098 Uiso 1 1 calc GR . . . .
C88 C 0.3578(5) 0.2390(4) 0.10342(19) 0.0454(12) Uani 1 1 d . . . . .
C89 C 0.2923(6) 0.4704(4) 0.1545(2) 0.0569(15) Uani 1 1 d . . . . .
C90 C 0.2002(8) 0.5095(5) 0.1893(2) 0.0703(19) Uani 1 1 d . . . . .
H90A H 0.127089 0.488496 0.185203 0.105 Uiso 1 1 calc GR . . . .
H90B H 0.182469 0.575542 0.187637 0.105 Uiso 1 1 calc GR . . . .
H90C H 0.232271 0.489293 0.217344 0.105 Uiso 1 1 calc GR . . . .
C91 C 0.4128(8) 0.4901(6) 0.1640(3) 0.077(2) Uani 1 1 d . . . . .
H91A H 0.440096 0.462861 0.191589 0.116 Uiso 1 1 calc GR . . . .
H91B H 0.405024 0.555547 0.165048 0.116 Uiso 1 1 calc GR . . . .
H91C H 0.470762 0.464606 0.141613 0.116 Uiso 1 1 calc GR . . . .
C92 C 0.2514(6) 0.4950(4) 0.1082(2) 0.0524(14) Uani 1 1 d . . . . .
C93 C 0.1180(6) 0.5123(4) 0.1026(3) 0.0633(17) Uani 1 1 d . . . . .
H93A H 0.100466 0.515139 0.072190 0.095 Uiso 1 1 calc GR . . . .
H93B H 0.079313 0.569668 0.115883 0.095 Uiso 1 1 calc GR . . . .
H93C H 0.087833 0.463205 0.116252 0.095 Uiso 1 1 calc GR . . . .
C94 C 0.3007(7) 0.5704(4) 0.0873(2) 0.0627(17) Uani 1 1 d . . . . .
H94A H 0.387663 0.555828 0.089263 0.094 Uiso 1 1 calc GR . . . .
H94B H 0.267582 0.627230 0.102013 0.094 Uiso 1 1 calc GR . . . .
H94C H 0.278618 0.576748 0.057307 0.094 Uiso 1 1 calc GR . . . .
C95 C 0.1817(6) 0.0818(4) 0.0573(2) 0.0529(14) Uani 1 1 d . . . . .
H95 H 0.128359 0.065090 0.077747 0.063 Uiso 1 1 calc R . . . .
C96 C 0.1935(6) 0.0433(4) 0.0180(2) 0.0569(15) Uani 1 1 d . . . . .
H96 H 0.150210 -0.000504 0.011145 0.068 Uiso 1 1 calc R . . . .
C97 C 0.2710(6) 0.0699(4) -0.0118(2) 0.0536(14) Uani 1 1 d . . . . .
H97 H 0.278429 0.045081 -0.039611 0.064 Uiso 1 1 calc R . . . .
C98 C 0.3367(6) 0.1313(4) -0.00188(19) 0.0503(13) Uani 1 1 d . . . . .
H98 H 0.390175 0.149021 -0.022007 0.060 Uiso 1 1 calc R . . . .
C99 C 0.3211(5) 0.1665(4) 0.03946(19) 0.0458(12) Uani 1 1 d . . . . .
C100 C 0.5030(5) 0.2186(4) 0.0470(2) 0.0471(12) Uani 1 1 d . . . . .
C101 C 0.5607(5) 0.1939(4) 0.0859(2) 0.0477(13) Uani 1 1 d . . . . .
C102 C 0.6857(6) 0.1703(4) 0.0858(2) 0.0527(14) Uani 1 1 d . . . . .
H102 H 0.727827 0.151698 0.111222 0.063 Uiso 1 1 calc R . . . .
C103 C 0.7456(6) 0.1751(4) 0.0473(2) 0.0573(15) Uani 1 1 d . . . . .
H103 H 0.830108 0.158660 0.046644 0.069 Uiso 1 1 calc R . . . .
C104 C 0.6872(6) 0.2030(5) 0.0097(2) 0.0594(16) Uani 1 1 d . . . . .
H104 H 0.731470 0.206705 -0.015919 0.071 Uiso 1 1 calc R . . . .
C105 C 0.5620(6) 0.2259(4) 0.0097(2) 0.0552(14) Uani 1 1 d . . . . .
H105 H 0.520231 0.245772 -0.015684 0.066 Uiso 1 1 calc R . . . .
C106 C 0.5072(6) 0.1600(4) 0.1613(2) 0.0564(15) Uani 1 1 d . . . . .
H10D H 0.580521 0.111370 0.159119 0.068 Uiso 1 1 calc R . . . .
H10E H 0.442348 0.131224 0.171148 0.068 Uiso 1 1 calc R . . . .
C107 C 0.5258(7) 0.2232(5) 0.1964(2) 0.0706(19) Uani 1 1 d . . . . .
H10F H 0.453508 0.272558 0.199273 0.085 Uiso 1 1 calc R . . . .
H10G H 0.536244 0.189326 0.223780 0.085 Uiso 1 1 calc R . . . .
C108 C 0.6301(9) 0.2630(7) 0.1882(4) 0.100(3) Uani 1 1 d . . . . .
H10H H 0.624810 0.290939 0.159723 0.150 Uiso 1 1 calc GR . . . .
H10I H 0.703252 0.215530 0.189854 0.150 Uiso 1 1 calc GR . . . .
H10J H 0.631173 0.308909 0.209590 0.150 Uiso 1 1 calc GR . . . .
N10 N 0.2438(4) 0.1430(3) 0.06769(15) 0.0460(10) Uani 1 1 d . . . . .
N11 N 0.3770(4) 0.2291(3) 0.05596(16) 0.0469(11) Uani 1 1 d . . . . .
N12 N 0.4794(4) 0.1946(3) 0.11859(16) 0.0495(11) Uani 1 1 d . . . . .
O13 O 0.1342(4) 0.2610(3) 0.12021(13) 0.0488(9) Uani 1 1 d . . . . .
O14 O 0.2444(4) 0.1232(3) 0.14670(13) 0.0510(9) Uani 1 1 d . . . . .
O15 O 0.3076(4) 0.3728(3) 0.15607(14) 0.0533(10) Uani 1 1 d . . . . .
O16 O 0.3040(4) 0.4117(3) 0.08527(14) 0.0512(9) Uani 1 1 d . . . . .
B3 B 0.8847(6) 0.2496(4) 0.4005(2) 0.0474(14) Uani 1 1 d . . . . .
B4 B 0.6540(6) 0.2658(5) 0.3828(2) 0.0501(15) Uani 1 1 d . . . . .
C28 C 0.9169(6) 0.3880(4) 0.3730(2) 0.0497(13) Uani 1 1 d . . . . .
C29 C 0.8412(6) 0.4655(4) 0.3480(2) 0.0575(15) Uani 1 1 d . . . . .
H29A H 0.779912 0.443917 0.332921 0.086 Uiso 1 1 calc GR . . . .
H29B H 0.891677 0.489294 0.327322 0.086 Uiso 1 1 calc GR . . . .
H29C H 0.803024 0.513384 0.367630 0.086 Uiso 1 1 calc GR . . . .
C30 C 0.9990(6) 0.4234(4) 0.4026(2) 0.0595(16) Uani 1 1 d . . . . .
H30A H 0.950827 0.466682 0.422462 0.089 Uiso 1 1 calc GR . . . .
H30B H 1.051588 0.453312 0.385636 0.089 Uiso 1 1 calc GR . . . .
H30C H 1.047070 0.372865 0.418741 0.089 Uiso 1 1 calc GR . . . .
C31 C 0.9840(5) 0.3082(4) 0.3445(2) 0.0502(13) Uani 1 1 d . . . . .
C32 C 0.9191(6) 0.3007(4) 0.3036(2) 0.0561(14) Uani 1 1 d . . . . .
H32A H 0.955577 0.243554 0.289706 0.084 Uiso 1 1 calc GR . . . .
H32B H 0.924605 0.351123 0.284396 0.084 Uiso 1 1 calc GR . . . .
H32C H 0.835160 0.302463 0.310357 0.084 Uiso 1 1 calc GR . . . .
C33 C 1.1118(6) 0.3087(4) 0.3345(2) 0.0593(16) Uani 1 1 d . . . . .
H33A H 1.155286 0.305693 0.361070 0.089 Uiso 1 1 calc GR . . . .
H33B H 1.115878 0.364245 0.318837 0.089 Uiso 1 1 calc GR . . . .
H33C H 1.147617 0.256353 0.316984 0.089 Uiso 1 1 calc GR . . . .
C34 C 0.7714(5) 0.1989(3) 0.39931(18) 0.0443(12) Uani 1 1 d . . . . .
C35 C 0.4831(6) 0.3761(4) 0.3851(2) 0.0511(13) Uani 1 1 d . . . . .
C36 C 0.3558(6) 0.3791(5) 0.3987(2) 0.0611(16) Uani 1 1 d . . . . .
H36A H 0.338279 0.319878 0.394333 0.092 Uiso 1 1 calc GR . . . .
H36B H 0.302069 0.424747 0.381638 0.092 Uiso 1 1 calc GR . . . .
H36C H 0.344369 0.394590 0.428913 0.092 Uiso 1 1 calc GR . . . .
C37 C 0.5154(7) 0.4638(4) 0.3954(2) 0.0607(16) Uani 1 1 d . . . . .
H37A H 0.502932 0.475321 0.425931 0.091 Uiso 1 1 calc GR . . . .
H37B H 0.465076 0.513134 0.379200 0.091 Uiso 1 1 calc GR . . . .
H37C H 0.599202 0.459947 0.387579 0.091 Uiso 1 1 calc GR . . . .
C38 C 0.5133(6) 0.3456(4) 0.3380(2) 0.0543(14) Uani 1 1 d . . . . .
C39 C 0.4428(7) 0.2802(5) 0.3225(2) 0.0671(18) Uani 1 1 d . . . . .
H39A H 0.478415 0.253378 0.295681 0.101 Uiso 1 1 calc GR . . . .
H39B H 0.360340 0.312604 0.317717 0.101 Uiso 1 1 calc GR . . . .
H39C H 0.443954 0.232488 0.343919 0.101 Uiso 1 1 calc GR . . . .
C40 C 0.5120(7) 0.4210(5) 0.3061(2) 0.0666(17) Uani 1 1 d . . . . .
H40A H 0.574570 0.452329 0.312676 0.100 Uiso 1 1 calc GR . . . .
H40B H 0.434340 0.463653 0.307380 0.100 Uiso 1 1 calc GR . . . .
H40C H 0.526277 0.395955 0.277343 0.100 Uiso 1 1 calc GR . . . .
C41 C 1.0338(6) 0.2147(4) 0.4655(2) 0.0510(13) Uani 1 1 d . . . . .
H41 H 1.090064 0.240417 0.450033 0.061 Uiso 1 1 calc R . . . .
C42 C 1.0607(6) 0.1803(5) 0.5055(2) 0.0572(15) Uani 1 1 d . . . . .
H42 H 1.134144 0.183007 0.517858 0.069 Uiso 1 1 calc R . . . .
C43 C 0.9793(6) 0.1415(5) 0.5279(2) 0.0561(15) Uani 1 1 d . . . . .
H43 H 0.996641 0.117621 0.555773 0.067 Uiso 1 1 calc R . . . .
C44 C 0.8729(6) 0.1375(4) 0.5095(2) 0.0524(14) Uani 1 1 d . . . . .
H44 H 0.816481 0.110818 0.524259 0.063 Uiso 1 1 calc R . . . .
C45 C 0.8511(5) 0.1743(4) 0.46824(19) 0.0462(12) Uani 1 1 d . . . . .
C46 C 0.7099(5) 0.0913(4) 0.4447(2) 0.0476(13) Uani 1 1 d . . . . .
C47 C 0.7428(5) 0.0517(4) 0.4045(2) 0.0476(12) Uani 1 1 d . . . . .
C48 C 0.7240(6) -0.0337(4) 0.3968(2) 0.0556(14) Uani 1 1 d . . . . .
H48 H 0.747485 -0.062965 0.370496 0.067 Uiso 1 1 calc R . . . .
C49 C 0.6691(6) -0.0747(4) 0.4294(2) 0.0591(16) Uani 1 1 d . . . . .
H49 H 0.655266 -0.132951 0.424779 0.071 Uiso 1 1 calc R . . . .
C50 C 0.6344(6) -0.0335(4) 0.4679(2) 0.0559(14) Uani 1 1 d . . . . .
H50 H 0.595819 -0.063181 0.488863 0.067 Uiso 1 1 calc R . . . .
C51 C 0.6551(6) 0.0512(4) 0.4764(2) 0.0534(14) Uani 1 1 d . . . . .
H51 H 0.632204 0.079800 0.502882 0.064 Uiso 1 1 calc R . . . .
C52 C 0.8335(6) 0.0866(4) 0.3356(2) 0.0561(15) Uani 1 1 d . . . . .
H52A H 0.887518 0.025962 0.334652 0.067 Uiso 1 1 calc R . . . .
H52B H 0.879800 0.130614 0.325573 0.067 Uiso 1 1 calc R . . . .
C53 C 0.7339(7) 0.0890(5) 0.3046(2) 0.0659(17) Uani 1 1 d . . . . .
H53A H 0.676906 0.055371 0.317075 0.079 Uiso 1 1 calc R . . . .
H53B H 0.690606 0.152265 0.299759 0.079 Uiso 1 1 calc R . . . .
C54 C 0.7821(10) 0.0480(8) 0.2630(3) 0.101(3) Uani 1 1 d . . . . .
H54A H 0.716756 0.036070 0.246385 0.151 Uiso 1 1 calc GR . . . .
H54B H 0.840259 -0.008824 0.268329 0.151 Uiso 1 1 calc GR . . . .
H54C H 0.820865 0.089759 0.247137 0.151 Uiso 1 1 calc GR . . . .
N4 N 0.9297(5) 0.2132(3) 0.44740(16) 0.0475(11) Uani 1 1 d . . . . .
N5 N 0.7515(5) 0.1738(3) 0.44512(16) 0.0480(11) Uani 1 1 d . . . . .
N6 N 0.7972(5) 0.1064(3) 0.37989(16) 0.0491(11) Uani 1 1 d . . . . .
O5 O 0.8375(4) 0.3476(3) 0.39912(13) 0.0471(9) Uani 1 1 d . . . . .
O6 O 0.9828(4) 0.2293(3) 0.37069(13) 0.0500(9) Uani 1 1 d . . . . .
O7 O 0.5608(4) 0.3051(3) 0.40923(13) 0.0496(9) Uani 1 1 d . . . . .
O8 O 0.6371(4) 0.2932(3) 0.34132(14) 0.0512(9) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
B1 C7 1.673(9) . ?
B1 N1 1.629(8) . ?
B1 O1 1.429(8) . ?
B1 O2 1.455(8) . ?
B2 C7 1.597(9) . ?
B2 O3 1.370(8) . ?
B2 O4 1.351(8) . ?
C1 C2 1.532(9) . ?
C1 C3 1.513(9) . ?
C1 C4 1.583(10) . ?
C1 O1 1.447(8) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 C5 1.516(9) . ?
C4 C6 1.499(10) . ?
C4 O2 1.445(8) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 N2 1.495(8) . ?
C7 N3 1.507(8) . ?
C8 C9 1.540(10) . ?
C8 C10 1.531(10) . ?
C8 C11 1.548(10) . ?
C8 O3 1.459(7) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.518(9) . ?
C11 C13 1.517(10) . ?
C11 O4 1.447(7) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14 0.9500 . ?
C14 C15 1.355(9) . ?
C14 N1 1.360(8) . ?
C15 H15 0.9500 . ?
C15 C16 1.393(10) . ?
C16 H16 0.9500 . ?
C16 C17 1.370(9) . ?
C17 H17 0.9500 . ?
C17 C18 1.406(8) . ?
C18 N1 1.341(8) . ?
C18 N2 1.380(7) . ?
C19 C20 1.412(9) . ?
C19 C24 1.380(9) . ?
C19 N2 1.444(8) . ?
C20 C21 1.389(9) . ?
C20 N3 1.374(8) . ?
C21 H21 0.9500 . ?
C21 C22 1.398(10) . ?
C22 H22 0.9500 . ?
C22 C23 1.373(11) . ?
C23 H23 0.9500 . ?
C23 C24 1.404(10) . ?
C24 H24 0.9500 . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 H25C 0.9900 . ?
C25 H25D 0.9900 . ?
C25 C26 1.509(8) . ?
C25 C26A 1.556(10) . ?
C25 N3 1.441(8) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C27 1.520(9) . ?
C26A H26C 0.9900 . ?
C26A H26D 0.9900 . ?
C26A C27A 1.534(10) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C27A H27D 0.9800 . ?
C27A H27E 0.9800 . ?
C27A H27F 0.9800 . ?
B5 C61 1.672(8) . ?
B5 N7 1.633(8) . ?
B5 O9 1.443(7) . ?
B5 O10 1.431(7) . ?
B6 C61 1.587(8) . ?
B6 O11 1.370(8) . ?
B6 O12 1.369(7) . ?
C55 C56 1.522(9) . ?
C55 C57 1.527(9) . ?
C55 C58 1.560(8) . ?
C55 O9 1.413(7) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 C59 1.522(9) . ?
C58 C60 1.537(8) . ?
C58 O10 1.435(7) . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 N8 1.495(7) . ?
C61 N9 1.506(7) . ?
C62 C63 1.510(9) . ?
C62 C64 1.519(9) . ?
C62 C65 1.552(9) . ?
C62 O11 1.474(7) . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 C66 1.530(9) . ?
C65 C67 1.531(9) . ?
C65 O12 1.471(7) . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 H68 0.9500 . ?
C68 C69 1.346(9) . ?
C68 N7 1.359(8) . ?
C69 H69 0.9500 . ?
C69 C70 1.398(10) . ?
C70 H70 0.9500 . ?
C70 C71 1.390(9) . ?
C71 H71 0.9500 . ?
C71 C72 1.397(8) . ?
C72 N7 1.347(8) . ?
C72 N8 1.393(7) . ?
C73 C74 1.416(8) . ?
C73 C78 1.363(8) . ?
C73 N8 1.455(7) . ?
C74 C75 1.384(8) . ?
C74 N9 1.379(7) . ?
C75 H75 0.9500 . ?
C75 C76 1.399(9) . ?
C76 H76 0.9500 . ?
C76 C77 1.388(10) . ?
C77 H77 0.9500 . ?
C77 C78 1.404(9) . ?
C78 H78 0.9500 . ?
C79 H79A 0.9900 . ?
C79 H79B 0.9900 . ?
C79 C80 1.510(9) . ?
C79 N9 1.444(7) . ?
C80 H80A 0.9900 . ?
C80 H80B 0.9900 . ?
C80 C81 1.532(12) . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
B7 C88 1.683(9) . ?
B7 N10 1.634(8) . ?
B7 O13 1.447(8) . ?
B7 O14 1.448(7) . ?
B8 C88 1.591(8) . ?
B8 O15 1.367(8) . ?
B8 O16 1.369(8) . ?
C82 C83 1.525(9) . ?
C82 C84 1.535(10) . ?
C82 C85 1.558(9) . ?
C82 O13 1.444(7) . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C85 C86 1.511(9) . ?
C85 C87 1.523(9) . ?
C85 O14 1.453(7) . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
C88 N11 1.506(7) . ?
C88 N12 1.497(7) . ?
C89 C90 1.534(10) . ?
C89 C91 1.526(11) . ?
C89 C92 1.552(9) . ?
C89 O15 1.456(7) . ?
C90 H90A 0.9800 . ?
C90 H90B 0.9800 . ?
C90 H90C 0.9800 . ?
C91 H91A 0.9800 . ?
C91 H91B 0.9800 . ?
C91 H91C 0.9800 . ?
C92 C93 1.516(10) . ?
C92 C94 1.523(9) . ?
C92 O16 1.467(7) . ?
C93 H93A 0.9800 . ?
C93 H93B 0.9800 . ?
C93 H93C 0.9800 . ?
C94 H94A 0.9800 . ?
C94 H94B 0.9800 . ?
C94 H94C 0.9800 . ?
C95 H95 0.9500 . ?
C95 C96 1.365(9) . ?
C95 N10 1.347(8) . ?
C96 H96 0.9500 . ?
C96 C97 1.395(9) . ?
C97 H97 0.9500 . ?
C97 C98 1.376(9) . ?
C98 H98 0.9500 . ?
C98 C99 1.405(8) . ?
C99 N10 1.342(8) . ?
C99 N11 1.381(7) . ?
C100 C101 1.410(9) . ?
C100 C105 1.356(9) . ?
C100 N11 1.446(8) . ?
C101 C102 1.405(9) . ?
C101 N12 1.371(8) . ?
C102 H102 0.9500 . ?
C102 C103 1.385(9) . ?
C103 H103 0.9500 . ?
C103 C104 1.384(10) . ?
C104 H104 0.9500 . ?
C104 C105 1.406(10) . ?
C105 H105 0.9500 . ?
C106 H10D 0.9900 . ?
C106 H10E 0.9900 . ?
C106 C107 1.527(9) . ?
C106 N12 1.448(8) . ?
C107 H10F 0.9900 . ?
C107 H10G 0.9900 . ?
C107 C108 1.480(12) . ?
C108 H10H 0.9800 . ?
C108 H10I 0.9800 . ?
C108 H10J 0.9800 . ?
B3 C34 1.664(9) . ?
B3 N4 1.619(8) . ?
B3 O5 1.467(7) . ?
B3 O6 1.432(8) . ?
B4 C34 1.590(9) . ?
B4 O7 1.371(8) . ?
B4 O8 1.365(8) . ?
C28 C29 1.517(9) . ?
C28 C30 1.534(9) . ?
C28 C31 1.564(8) . ?
C28 O5 1.445(7) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.523(9) . ?
C31 C33 1.501(9) . ?
C31 O6 1.445(7) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 N5 1.506(7) . ?
C34 N6 1.508(7) . ?
C35 C36 1.510(9) . ?
C35 C37 1.507(9) . ?
C35 C38 1.566(9) . ?
C35 O7 1.451(7) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 C39 1.515(10) . ?
C38 C40 1.507(9) . ?
C38 O8 1.473(7) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41 0.9500 . ?
C41 C42 1.367(9) . ?
C41 N4 1.348(8) . ?
C42 H42 0.9500 . ?
C42 C43 1.389(9) . ?
C43 H43 0.9500 . ?
C43 C44 1.383(9) . ?
C44 H44 0.9500 . ?
C44 C45 1.407(8) . ?
C45 N4 1.341(8) . ?
C45 N5 1.377(8) . ?
C46 C47 1.414(8) . ?
C46 C51 1.371(9) . ?
C46 N5 1.443(7) . ?
C47 C48 1.392(8) . ?
C47 N6 1.368(8) . ?
C48 H48 0.9500 . ?
C48 C49 1.399(9) . ?
C49 H49 0.9500 . ?
C49 C50 1.379(10) . ?
C50 H50 0.9500 . ?
C50 C51 1.394(9) . ?
C51 H51 0.9500 . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C52 C53 1.518(10) . ?
C52 N6 1.457(8) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C53 C54 1.496(11) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 B1 C7 96.4(5) . . ?
O1 B1 C7 123.3(5) . . ?
O1 B1 N1 108.2(5) . . ?
O1 B1 O2 107.2(5) . . ?
O2 B1 C7 109.3(5) . . ?
O2 B1 N1 112.1(5) . . ?
O3 B2 C7 122.1(6) . . ?
O4 B2 C7 124.1(6) . . ?
O4 B2 O3 113.8(6) . . ?
C2 C1 C4 113.2(6) . . ?
C3 C1 C2 110.1(6) . . ?
C3 C1 C4 114.5(6) . . ?
O1 C1 C2 107.5(6) . . ?
O1 C1 C3 107.6(5) . . ?
O1 C1 C4 103.3(5) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C5 C4 C1 113.8(6) . . ?
C6 C4 C1 114.1(5) . . ?
C6 C4 C5 108.8(6) . . ?
O2 C4 C1 102.7(5) . . ?
O2 C4 C5 107.5(5) . . ?
O2 C4 C6 109.6(6) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
B2 C7 B1 110.7(5) . . ?
N2 C7 B1 104.6(5) . . ?
N2 C7 B2 109.1(5) . . ?
N2 C7 N3 100.6(5) . . ?
N3 C7 B1 119.3(5) . . ?
N3 C7 B2 111.4(5) . . ?
C9 C8 C11 114.0(6) . . ?
C10 C8 C9 110.1(6) . . ?
C10 C8 C11 115.0(6) . . ?
O3 C8 C9 106.3(6) . . ?
O3 C8 C10 108.0(5) . . ?
O3 C8 C11 102.6(5) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 C8 114.3(6) . . ?
C13 C11 C8 113.1(6) . . ?
C13 C11 C12 110.4(6) . . ?
O4 C11 C8 102.9(5) . . ?
O4 C11 C12 108.8(5) . . ?
O4 C11 C13 106.6(5) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C14 H14 119.4 . . ?
C15 C14 N1 121.2(6) . . ?
N1 C14 H14 119.4 . . ?
C14 C15 H15 120.3 . . ?
C14 C15 C16 119.3(6) . . ?
C16 C15 H15 120.3 . . ?
C15 C16 H16 119.8 . . ?
C17 C16 C15 120.5(6) . . ?
C17 C16 H16 119.8 . . ?
C16 C17 H17 121.1 . . ?
C16 C17 C18 117.8(6) . . ?
C18 C17 H17 121.1 . . ?
N1 C18 C17 121.2(5) . . ?
N1 C18 N2 112.4(5) . . ?
N2 C18 C17 126.4(6) . . ?
C20 C19 N2 107.4(5) . . ?
C24 C19 C20 123.3(7) . . ?
C24 C19 N2 129.1(6) . . ?
C21 C20 C19 119.1(6) . . ?
N3 C20 C19 109.6(6) . . ?
N3 C20 C21 131.3(6) . . ?
C20 C21 H21 120.9 . . ?
C20 C21 C22 118.2(7) . . ?
C22 C21 H21 120.9 . . ?
C21 C22 H22 119.2 . . ?
C23 C22 C21 121.6(6) . . ?
C23 C22 H22 119.2 . . ?
C22 C23 H23 119.1 . . ?
C22 C23 C24 121.8(7) . . ?
C24 C23 H23 119.1 . . ?
C19 C24 C23 116.1(7) . . ?
C19 C24 H24 122.0 . . ?
C23 C24 H24 122.0 . . ?
H25A C25 H25B 106.3 . . ?
H25C C25 H25D 109.8 . . ?
C26 C25 H25A 106.0 . . ?
C26 C25 H25B 106.0 . . ?
C26A C25 H25C 112.3 . . ?
C26A C25 H25D 112.3 . . ?
N3 C25 H25A 106.0 . . ?
N3 C25 H25B 106.0 . . ?
N3 C25 H25C 112.3 . . ?
N3 C25 H25D 112.3 . . ?
N3 C25 C26 125.4(7) . . ?
N3 C25 C26A 97.6(10) . . ?
C25 C26 H26A 109.9 . . ?
C25 C26 H26B 109.9 . . ?
C25 C26 C27 108.9(8) . . ?
H26A C26 H26B 108.3 . . ?
C27 C26 H26A 109.9 . . ?
C27 C26 H26B 109.9 . . ?
C25 C26A H26C 107.6 . . ?
C25 C26A H26D 107.6 . . ?
H26C C26A H26D 107.1 . . ?
C27A C26A C25 118.7(17) . . ?
C27A C26A H26C 107.6 . . ?
C27A C26A H26D 107.6 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26A C27A H27D 109.5 . . ?
C26A C27A H27E 109.5 . . ?
C26A C27A H27F 109.5 . . ?
H27D C27A H27E 109.5 . . ?
H27D C27A H27F 109.5 . . ?
H27E C27A H27F 109.5 . . ?
C14 N1 B1 127.1(5) . . ?
C18 N1 B1 112.8(5) . . ?
C18 N1 C14 120.0(5) . . ?
C18 N2 C7 111.7(5) . . ?
C18 N2 C19 118.9(5) . . ?
C19 N2 C7 107.4(5) . . ?
C20 N3 C7 109.6(5) . . ?
C20 N3 C25 123.6(6) . . ?
C25 N3 C7 126.6(5) . . ?
B1 O1 C1 109.9(5) . . ?
C4 O2 B1 110.0(5) . . ?
B2 O3 C8 106.6(5) . . ?
B2 O4 C11 107.2(5) . . ?
N7 B5 C61 95.8(4) . . ?
O9 B5 C61 109.8(5) . . ?
O9 B5 N7 113.1(5) . . ?
O10 B5 C61 122.0(5) . . ?
O10 B5 N7 108.9(4) . . ?
O10 B5 O9 107.0(5) . . ?
O11 B6 C61 122.1(5) . . ?
O12 B6 C61 123.8(5) . . ?
O12 B6 O11 114.1(5) . . ?
C56 C55 C57 108.2(5) . . ?
C56 C55 C58 113.5(5) . . ?
C57 C55 C58 114.2(5) . . ?
O9 C55 C56 109.6(5) . . ?
O9 C55 C57 108.1(5) . . ?
O9 C55 C58 102.9(4) . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C55 C57 H57A 109.5 . . ?
C55 C57 H57B 109.5 . . ?
C55 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C59 C58 C55 114.9(5) . . ?
C59 C58 C60 108.6(5) . . ?
C60 C58 C55 113.5(5) . . ?
O10 C58 C55 103.4(4) . . ?
O10 C58 C59 108.0(5) . . ?
O10 C58 C60 108.0(5) . . ?
C58 C59 H59A 109.5 . . ?
C58 C59 H59B 109.5 . . ?
C58 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C58 C60 H60A 109.5 . . ?
C58 C60 H60B 109.5 . . ?
C58 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
B6 C61 B5 110.5(4) . . ?
N8 C61 B5 105.0(4) . . ?
N8 C61 B6 109.5(5) . . ?
N8 C61 N9 100.2(4) . . ?
N9 C61 B5 115.8(4) . . ?
N9 C61 B6 114.7(5) . . ?
C63 C62 C64 109.6(5) . . ?
C63 C62 C65 115.2(5) . . ?
C64 C62 C65 114.6(5) . . ?
O11 C62 C63 107.8(5) . . ?
O11 C62 C64 106.2(5) . . ?
O11 C62 C65 102.6(4) . . ?
C62 C63 H63A 109.5 . . ?
C62 C63 H63B 109.5 . . ?
C62 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C62 C64 H64A 109.5 . . ?
C62 C64 H64B 109.5 . . ?
C62 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C66 C65 C62 113.4(5) . . ?
C66 C65 C67 109.7(6) . . ?
C67 C65 C62 114.8(5) . . ?
O12 C65 C62 102.7(4) . . ?
O12 C65 C66 106.6(5) . . ?
O12 C65 C67 108.9(5) . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
C65 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C65 C67 H67A 109.5 . . ?
C65 C67 H67B 109.5 . . ?
C65 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C69 C68 H68 119.1 . . ?
C69 C68 N7 121.8(6) . . ?
N7 C68 H68 119.1 . . ?
C68 C69 H69 120.6 . . ?
C68 C69 C70 118.8(6) . . ?
C70 C69 H69 120.6 . . ?
C69 C70 H70 119.4 . . ?
C71 C70 C69 121.1(6) . . ?
C71 C70 H70 119.4 . . ?
C70 C71 H71 121.9 . . ?
C70 C71 C72 116.2(6) . . ?
C72 C71 H71 121.9 . . ?
N7 C72 C71 122.6(5) . . ?
N7 C72 N8 112.5(5) . . ?
N8 C72 C71 124.9(5) . . ?
C74 C73 N8 106.6(5) . . ?
C78 C73 C74 123.9(5) . . ?
C78 C73 N8 129.4(6) . . ?
C75 C74 C73 118.2(5) . . ?
N9 C74 C73 109.8(5) . . ?
N9 C74 C75 132.0(6) . . ?
C74 C75 H75 120.7 . . ?
C74 C75 C76 118.7(6) . . ?
C76 C75 H75 120.7 . . ?
C75 C76 H76 119.1 . . ?
C77 C76 C75 121.9(6) . . ?
C77 C76 H76 119.1 . . ?
C76 C77 H77 119.9 . . ?
C76 C77 C78 120.1(6) . . ?
C78 C77 H77 119.9 . . ?
C73 C78 C77 117.2(6) . . ?
C73 C78 H78 121.4 . . ?
C77 C78 H78 121.4 . . ?
H79A C79 H79B 107.4 . . ?
C80 C79 H79A 108.3 . . ?
C80 C79 H79B 108.3 . . ?
N9 C79 H79A 108.3 . . ?
N9 C79 H79B 108.3 . . ?
N9 C79 C80 116.0(6) . . ?
C79 C80 H80A 109.5 . . ?
C79 C80 H80B 109.5 . . ?
C79 C80 C81 110.8(7) . . ?
H80A C80 H80B 108.1 . . ?
C81 C80 H80A 109.5 . . ?
C81 C80 H80B 109.5 . . ?
C80 C81 H81A 109.5 . . ?
C80 C81 H81B 109.5 . . ?
C80 C81 H81C 109.5 . . ?
H81A C81 H81B 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C68 N7 B5 128.1(5) . . ?
C72 N7 B5 112.5(4) . . ?
C72 N7 C68 119.3(5) . . ?
C72 N8 C61 110.4(4) . . ?
C72 N8 C73 117.0(5) . . ?
C73 N8 C61 106.8(4) . . ?
C74 N9 C61 108.6(5) . . ?
C74 N9 C79 122.4(5) . . ?
C79 N9 C61 126.5(5) . . ?
C55 O9 B5 109.9(4) . . ?
B5 O10 C58 108.7(4) . . ?
B6 O11 C62 106.4(4) . . ?
B6 O12 C65 106.5(5) . . ?
N10 B7 C88 96.6(4) . . ?
O13 B7 C88 110.0(5) . . ?
O13 B7 N10 111.6(5) . . ?
O13 B7 O14 107.9(5) . . ?
O14 B7 C88 122.3(5) . . ?
O14 B7 N10 107.8(4) . . ?
O15 B8 C88 122.6(6) . . ?
O15 B8 O16 113.5(5) . . ?
O16 B8 C88 123.8(5) . . ?
C83 C82 C84 108.1(6) . . ?
C83 C82 C85 114.6(6) . . ?
C84 C82 C85 114.5(5) . . ?
O13 C82 C83 107.5(5) . . ?
O13 C82 C84 108.3(5) . . ?
O13 C82 C85 103.4(5) . . ?
C82 C83 H83A 109.5 . . ?
C82 C83 H83B 109.5 . . ?
C82 C83 H83C 109.5 . . ?
H83A C83 H83B 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C82 C84 H84A 109.5 . . ?
C82 C84 H84B 109.5 . . ?
C82 C84 H84C 109.5 . . ?
H84A C84 H84B 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C86 C85 C82 113.6(6) . . ?
C86 C85 C87 109.8(6) . . ?
C87 C85 C82 114.7(5) . . ?
O14 C85 C82 103.7(5) . . ?
O14 C85 C86 108.2(5) . . ?
O14 C85 C87 106.3(5) . . ?
C85 C86 H86A 109.5 . . ?
C85 C86 H86B 109.5 . . ?
C85 C86 H86C 109.5 . . ?
H86A C86 H86B 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C85 C87 H87A 109.5 . . ?
C85 C87 H87B 109.5 . . ?
C85 C87 H87C 109.5 . . ?
H87A C87 H87B 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
B8 C88 B7 109.7(5) . . ?
N11 C88 B7 103.5(4) . . ?
N11 C88 B8 109.6(5) . . ?
N12 C88 B7 120.4(5) . . ?
N12 C88 B8 111.9(5) . . ?
N12 C88 N11 100.5(4) . . ?
C90 C89 C92 114.9(6) . . ?
C91 C89 C90 110.4(6) . . ?
C91 C89 C92 113.8(6) . . ?
O15 C89 C90 107.1(5) . . ?
O15 C89 C91 107.0(6) . . ?
O15 C89 C92 102.9(5) . . ?
C89 C90 H90A 109.5 . . ?
C89 C90 H90B 109.5 . . ?
C89 C90 H90C 109.5 . . ?
H90A C90 H90B 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
C89 C91 H91A 109.5 . . ?
C89 C91 H91B 109.5 . . ?
C89 C91 H91C 109.5 . . ?
H91A C91 H91B 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
C93 C92 C89 114.3(6) . . ?
C93 C92 C94 110.6(6) . . ?
C94 C92 C89 114.7(5) . . ?
O16 C92 C89 102.4(5) . . ?
O16 C92 C93 106.6(5) . . ?
O16 C92 C94 107.3(5) . . ?
C92 C93 H93A 109.5 . . ?
C92 C93 H93B 109.5 . . ?
C92 C93 H93C 109.5 . . ?
H93A C93 H93B 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
C92 C94 H94A 109.5 . . ?
C92 C94 H94B 109.5 . . ?
C92 C94 H94C 109.5 . . ?
H94A C94 H94B 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
C96 C95 H95 119.2 . . ?
N10 C95 H95 119.2 . . ?
N10 C95 C96 121.6(6) . . ?
C95 C96 H96 120.9 . . ?
C95 C96 C97 118.2(6) . . ?
C97 C96 H96 120.9 . . ?
C96 C97 H97 119.3 . . ?
C98 C97 C96 121.3(6) . . ?
C98 C97 H97 119.3 . . ?
C97 C98 H98 121.6 . . ?
C97 C98 C99 116.9(6) . . ?
C99 C98 H98 121.6 . . ?
N10 C99 C98 121.8(5) . . ?
N10 C99 N11 111.8(5) . . ?
N11 C99 C98 126.4(5) . . ?
C101 C100 N11 106.4(5) . . ?
C105 C100 C101 123.3(6) . . ?
C105 C100 N11 130.3(6) . . ?
C102 C101 C100 118.7(6) . . ?
N12 C101 C100 110.8(5) . . ?
N12 C101 C102 130.5(6) . . ?
C101 C102 H102 121.1 . . ?
C103 C102 C101 117.7(6) . . ?
C103 C102 H102 121.1 . . ?
C102 C103 H103 118.7 . . ?
C104 C103 C102 122.7(6) . . ?
C104 C103 H103 118.7 . . ?
C103 C104 H104 120.1 . . ?
C103 C104 C105 119.7(6) . . ?
C105 C104 H104 120.1 . . ?
C100 C105 C104 117.8(7) . . ?
C100 C105 H105 121.1 . . ?
C104 C105 H105 121.1 . . ?
H10D C106 H10E 106.9 . . ?
C107 C106 H10D 107.3 . . ?
C107 C106 H10E 107.3 . . ?
N12 C106 H10D 107.3 . . ?
N12 C106 H10E 107.3 . . ?
N12 C106 C107 120.2(6) . . ?
C106 C107 H10F 108.9 . . ?
C106 C107 H10G 108.9 . . ?
H10F C107 H10G 107.8 . . ?
C108 C107 C106 113.2(7) . . ?
C108 C107 H10F 108.9 . . ?
C108 C107 H10G 108.9 . . ?
C107 C108 H10H 109.5 . . ?
C107 C108 H10I 109.5 . . ?
C107 C108 H10J 109.5 . . ?
H10H C108 H10I 109.5 . . ?
H10H C108 H10J 109.5 . . ?
H10I C108 H10J 109.5 . . ?
C95 N10 B7 126.7(5) . . ?
C99 N10 B7 113.1(5) . . ?
C99 N10 C95 120.1(5) . . ?
C99 N11 C88 112.5(5) . . ?
C99 N11 C100 118.1(5) . . ?
C100 N11 C88 107.5(4) . . ?
C101 N12 C88 109.2(5) . . ?
C101 N12 C106 125.3(5) . . ?
C106 N12 C88 125.5(5) . . ?
C82 O13 B7 109.1(5) . . ?
B7 O14 C85 107.7(4) . . ?
B8 O15 C89 107.2(5) . . ?
B8 O16 C92 106.6(5) . . ?
N4 B3 C34 96.4(4) . . ?
O5 B3 C34 108.7(5) . . ?
O5 B3 N4 112.5(5) . . ?
O6 B3 C34 122.3(5) . . ?
O6 B3 N4 109.3(5) . . ?
O6 B3 O5 107.3(5) . . ?
O7 B4 C34 123.3(6) . . ?
O8 B4 C34 123.8(6) . . ?
O8 B4 O7 112.8(6) . . ?
C29 C28 C30 110.1(5) . . ?
C29 C28 C31 113.7(5) . . ?
C30 C28 C31 113.4(5) . . ?
O5 C28 C29 107.7(5) . . ?
O5 C28 C30 108.0(5) . . ?
O5 C28 C31 103.4(4) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 C31 C28 112.6(5) . . ?
C33 C31 C28 114.6(5) . . ?
C33 C31 C32 110.0(6) . . ?
O6 C31 C28 103.3(5) . . ?
O6 C31 C32 108.3(5) . . ?
O6 C31 C33 107.5(5) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
B4 C34 B3 111.4(5) . . ?
N5 C34 B3 104.5(4) . . ?
N5 C34 B4 108.9(5) . . ?
N5 C34 N6 99.6(4) . . ?
N6 C34 B3 116.4(5) . . ?
N6 C34 B4 114.6(5) . . ?
C36 C35 C38 113.7(5) . . ?
C37 C35 C36 110.3(6) . . ?
C37 C35 C38 113.7(5) . . ?
O7 C35 C36 108.6(5) . . ?
O7 C35 C37 107.5(5) . . ?
O7 C35 C38 102.5(5) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C39 C38 C35 114.0(6) . . ?
C40 C38 C35 115.2(5) . . ?
C40 C38 C39 111.1(6) . . ?
O8 C38 C35 101.6(5) . . ?
O8 C38 C39 105.9(5) . . ?
O8 C38 C40 107.9(5) . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C42 C41 H41 119.1 . . ?
N4 C41 H41 119.1 . . ?
N4 C41 C42 121.8(6) . . ?
C41 C42 H42 120.4 . . ?
C41 C42 C43 119.1(6) . . ?
C43 C42 H42 120.4 . . ?
C42 C43 H43 120.0 . . ?
C44 C43 C42 119.9(6) . . ?
C44 C43 H43 120.0 . . ?
C43 C44 H44 121.1 . . ?
C43 C44 C45 117.9(6) . . ?
C45 C44 H44 121.1 . . ?
N4 C45 C44 121.5(6) . . ?
N4 C45 N5 113.4(5) . . ?
N5 C45 C44 125.1(5) . . ?
C47 C46 N5 106.8(5) . . ?
C51 C46 C47 123.1(5) . . ?
C51 C46 N5 130.0(6) . . ?
C48 C47 C46 119.2(6) . . ?
N6 C47 C46 110.0(5) . . ?
N6 C47 C48 130.7(6) . . ?
C47 C48 H48 121.3 . . ?
C47 C48 C49 117.4(6) . . ?
C49 C48 H48 121.3 . . ?
C48 C49 H49 118.9 . . ?
C50 C49 C48 122.3(6) . . ?
C50 C49 H49 118.9 . . ?
C49 C50 H50 119.6 . . ?
C49 C50 C51 120.9(6) . . ?
C51 C50 H50 119.6 . . ?
C46 C51 C50 117.1(6) . . ?
C46 C51 H51 121.5 . . ?
C50 C51 H51 121.5 . . ?
H52A C52 H52B 107.4 . . ?
C53 C52 H52A 108.2 . . ?
C53 C52 H52B 108.2 . . ?
N6 C52 H52A 108.2 . . ?
N6 C52 H52B 108.2 . . ?
N6 C52 C53 116.2(6) . . ?
C52 C53 H53A 109.4 . . ?
C52 C53 H53B 109.4 . . ?
H53A C53 H53B 108.0 . . ?
C54 C53 C52 111.0(7) . . ?
C54 C53 H53A 109.4 . . ?
C54 C53 H53B 109.4 . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C41 N4 B3 128.1(5) . . ?
C45 N4 B3 112.1(5) . . ?
C45 N4 C41 119.8(5) . . ?
C45 N5 C34 110.0(5) . . ?
C45 N5 C46 117.7(5) . . ?
C46 N5 C34 106.8(4) . . ?
C47 N6 C34 108.7(5) . . ?
C47 N6 C52 122.7(5) . . ?
C52 N6 C34 125.0(5) . . ?
C28 O5 B3 108.6(4) . . ?
B3 O6 C31 109.3(4) . . ?
B4 O7 C35 107.7(5) . . ?
B4 O8 C38 107.5(5) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.5332(19)
2 0.4668(19)

