#------------------------------------------------------------------------------
#$Date: 2021-06-05 20:36:46 +0200 (Sat 05 de Jun de 2021) $
#$Revision: 266025 $
#$URL: svn://www.crystallography.net/cod/cif/7/70/68/7706866.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7706866
loop_
_publ_author_name
'Coffinet, Anaïs'
'Zhang, Dan'
'Vendier, Laure'
'Bontemps, Sébastien'
'Simonneau, Antoine'
_publ_section_title
;
 Borane-catalysed dinitrogen borylation by 1,3-B-H bond addition.
;
_journal_issue                   16
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5582
_journal_page_last               5589
_journal_paper_doi               10.1039/d1dt00317h
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety         'C52 H106 B2 N4 O4 P8 W2'
_chemical_formula_sum            'C52 H106 B2 N4 O4 P8 W2'
_chemical_formula_weight         1488.55
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_audit_update_record
;
2021-01-26 deposited with the CCDC.	2021-03-16 downloaded from the CCDC.
;
_cell_angle_alpha                91.132(2)
_cell_angle_beta                 91.227(2)
_cell_angle_gamma                92.249(2)
_cell_formula_units_Z            2
_cell_length_a                   12.6243(9)
_cell_length_b                   15.7892(11)
_cell_length_c                   16.1110(12)
_cell_measurement_reflns_used    9779
_cell_measurement_temperature    110
_cell_measurement_theta_max      30
_cell_measurement_theta_min      2
_cell_volume                     3207.5(4)
_computing_cell_refinement       'Apex2 (Bruker AXS, 2006)'
_computing_data_collection       'Apex2 (Bruker AXS, 2006)'
_computing_data_reduction        'USER DEFINED DATA REDUCTION'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SHELXS 86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      110
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Bruker Kappa Apex2'
_diffrn_measurement_method       'φ & ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.061
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            86276
_diffrn_reflns_theta_full        29.624
_diffrn_reflns_theta_max         30.228
_diffrn_reflns_theta_min         1.264
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.826
_exptl_absorpt_correction_T_max  0.93
_exptl_absorpt_correction_T_min  0.77
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.541
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             1512
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.020
_refine_diff_density_max         1.56
_refine_diff_density_min         -1.09
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0705
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     657
_refine_ls_number_reflns         13329
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0568
_refine_ls_R_factor_gt           0.0325
_refine_ls_shift/su_max          0.0025692
_refine_ls_shift/su_mean         0.0000318
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)] 
 where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)²]² 
 Ai are: 
 0.296 0.415E-01 0.113 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0596
_refine_ls_wR_factor_gt          0.0336
_refine_ls_wR_factor_ref         0.0318
_reflns_limit_h_max              17
_reflns_limit_h_min              -17
_reflns_limit_k_max              22
_reflns_limit_k_min              -22
_reflns_limit_l_max              22
_reflns_limit_l_min              0
_reflns_number_gt                14292
_reflns_number_total             18961
_reflns_threshold_expression     I>2.0σ(I)
_cod_data_source_file            d1dt00317h2.cif
_cod_data_source_block           ACN290519
_cod_depositor_comments
'Adding full bibliography for 7706865--7706867.cif.'
_cod_original_sg_symbol_H-M      'P -1 '
_cod_database_code               7706866
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
W1 W 0.140999(11) 0.786530(8) -0.093653(8) 0.0116 1.0000 Uani . . . . . .
W2 W -0.345301(11) 0.712342(8) 0.407159(8) 0.0119 1.0000 Uani . . . . . .
P1 P 0.15733(8) 0.82365(6) -0.24009(6) 0.0172 1.0000 Uani . . . . . .
P2 P -0.02510(8) 0.72084(6) -0.14689(6) 0.0192 1.0000 Uani . . . . . .
P3 P 0.15800(8) 0.70536(6) 0.03316(6) 0.0173 1.0000 Uani . . . . . .
P4 P 0.32186(8) 0.83024(6) -0.05250(6) 0.0179 1.0000 Uani . . . . . .
P5 P -0.32055(8) 0.80020(6) 0.53206(6) 0.0166 1.0000 Uani . . . . . .
P6 P -0.50212(8) 0.79774(6) 0.39853(6) 0.0199 1.0000 Uani . . . . . .
P7 P -0.17900(8) 0.63771(6) 0.41247(6) 0.0157 1.0000 Uani . . . . . .
P8 P -0.33035(8) 0.66569(6) 0.26121(6) 0.0165 1.0000 Uani . . . . . .
O1 O -0.1302(2) 0.99598(17) -0.10613(17) 0.0208 1.0000 Uani . . . . . .
O2 O 0.0359(2) 1.06314(17) -0.12919(17) 0.0203 1.0000 Uani . . . . . .
O3 O -0.3809(2) 0.51221(18) 0.61433(16) 0.0216 1.0000 Uani . . . . . .
O4 O -0.5507(2) 0.56709(17) 0.62436(16) 0.0195 1.0000 Uani . . . . . .
C1 C 0.0252(3) 0.8082(3) -0.2920(3) 0.0257 1.0000 Uani . . . . . .
H11 H -0.0162 0.8593 -0.2812 0.0500 1.0000 Uiso . . . . . .
H12 H 0.0357 0.8045 -0.3534 0.0500 1.0000 Uiso . . . . . .
C2 C -0.0331(3) 0.7278(3) -0.2618(3) 0.0272 1.0000 Uani . . . . . .
H22 H -0.0018 0.6777 -0.2874 0.0500 1.0000 Uiso . . . . . .
H21 H -0.1083 0.7289 -0.2803 0.0500 1.0000 Uiso . . . . . .
C3 C -0.1474(3) 0.7731(3) -0.1184(3) 0.0231 1.0000 Uani . . . . . .
H31 H -0.1434 0.8328 -0.1373 0.0500 1.0000 Uiso . . . . . .
H32 H -0.2088 0.7446 -0.1503 0.0500 1.0000 Uiso . . . . . .
C4 C -0.1707(3) 0.7711(3) -0.0268(3) 0.0309 1.0000 Uani . . . . . .
H41 H -0.1750 0.7131 -0.0084 0.0500 1.0000 Uiso . . . . . .
H42 H -0.2385 0.7984 -0.0168 0.0500 1.0000 Uiso . . . . . .
H43 H -0.1138 0.8034 0.0039 0.0500 1.0000 Uiso . . . . . .
C5 C -0.0630(3) 0.6085(3) -0.1334(3) 0.0259 1.0000 Uani . . . . . .
H51 H -0.0685 0.5979 -0.0744 0.0500 1.0000 Uiso . . . . . .
H52 H -0.1336 0.5978 -0.1606 0.0500 1.0000 Uiso . . . . . .
C6 C 0.0143(4) 0.5474(3) -0.1708(3) 0.0336 1.0000 Uani . . . . . .
H62 H 0.0055 0.5467 -0.2325 0.0500 1.0000 Uiso . . . . . .
H61 H 0.0015 0.4917 -0.1502 0.0500 1.0000 Uiso . . . . . .
H63 H 0.0877 0.5681 -0.1573 0.0500 1.0000 Uiso . . . . . .
C7 C 0.2468(4) 0.7655(3) -0.3082(3) 0.0266 1.0000 Uani . . . . . .
H72 H 0.2548 0.7992 -0.3601 0.0500 1.0000 Uiso . . . . . .
H71 H 0.3180 0.7673 -0.2806 0.0500 1.0000 Uiso . . . . . .
C8 C 0.2132(4) 0.6738(3) -0.3309(3) 0.0328 1.0000 Uani . . . . . .
H81 H 0.2071 0.6407 -0.2814 0.0500 1.0000 Uiso . . . . . .
H83 H 0.2668 0.6496 -0.3676 0.0500 1.0000 Uiso . . . . . .
H82 H 0.1448 0.6726 -0.3618 0.0500 1.0000 Uiso . . . . . .
C9 C 0.1939(3) 0.9348(3) -0.2614(3) 0.0238 1.0000 Uani . . . . . .
H91 H 0.1538 0.9727 -0.2264 0.0500 1.0000 Uiso . . . . . .
H92 H 0.2713 0.9455 -0.2456 0.0500 1.0000 Uiso . . . . . .
C10 C 0.1804(4) 0.9635(3) -0.3511(3) 0.0331 1.0000 Uani . . . . . .
H101 H 0.2246 0.9289 -0.3886 0.0500 1.0000 Uiso . . . . . .
H102 H 0.2043 1.0233 -0.3565 0.0500 1.0000 Uiso . . . . . .
H103 H 0.1067 0.9562 -0.3693 0.0500 1.0000 Uiso . . . . . .
C11 C 0.0595(3) 0.7239(3) 0.1131(3) 0.0245 1.0000 Uani . . . . . .
H111 H 0.0443 0.7860 0.1131 0.0500 1.0000 Uiso . . . . . .
H112 H -0.0063 0.6927 0.0978 0.0500 1.0000 Uiso . . . . . .
C12 C 0.0888(4) 0.7016(3) 0.2020(3) 0.0268 1.0000 Uani . . . . . .
H121 H 0.1167 0.6453 0.2029 0.0500 1.0000 Uiso . . . . . .
H123 H 0.0277 0.7055 0.2371 0.0500 1.0000 Uiso . . . . . .
H122 H 0.1456 0.7431 0.2237 0.0500 1.0000 Uiso . . . . . .
C13 C 0.1591(4) 0.5891(3) 0.0304(3) 0.0261 1.0000 Uani . . . . . .
H131 H 0.1634 0.5704 0.0889 0.0500 1.0000 Uiso . . . . . .
H132 H 0.0930 0.5672 0.0053 0.0500 1.0000 Uiso . . . . . .
C14 C 0.2506(4) 0.5505(3) -0.0165(3) 0.0299 1.0000 Uani . . . . . .
H141 H 0.2512 0.5696 -0.0738 0.0500 1.0000 Uiso . . . . . .
H142 H 0.2450 0.4890 -0.0152 0.0500 1.0000 Uiso . . . . . .
H143 H 0.3202 0.5696 0.0107 0.0500 1.0000 Uiso . . . . . .
C15 C 0.2850(3) 0.7356(3) 0.0883(3) 0.0244 1.0000 Uani . . . . . .
H151 H 0.2740 0.7857 0.1269 0.0500 1.0000 Uiso . . . . . .
H152 H 0.3076 0.6889 0.1242 0.0500 1.0000 Uiso . . . . . .
C16 C 0.3722(3) 0.7579(3) 0.0276(3) 0.0253 1.0000 Uani . . . . . .
H162 H 0.3966 0.7066 0.0014 0.0500 1.0000 Uiso . . . . . .
H161 H 0.4331 0.7873 0.0583 0.0500 1.0000 Uiso . . . . . .
C17 C 0.3359(3) 0.9327(3) 0.0021(3) 0.0228 1.0000 Uani . . . . . .
H171 H 0.2905 0.9326 0.0510 0.0500 1.0000 Uiso . . . . . .
H172 H 0.4111 0.9415 0.0227 0.0500 1.0000 Uiso . . . . . .
C18 C 0.3068(4) 1.0064(3) -0.0523(3) 0.0305 1.0000 Uani . . . . . .
H181 H 0.3583 1.0106 -0.0992 0.0500 1.0000 Uiso . . . . . .
H182 H 0.3128 1.0599 -0.0207 0.0500 1.0000 Uiso . . . . . .
H183 H 0.2362 0.9972 -0.0760 0.0500 1.0000 Uiso . . . . . .
C19 C 0.4312(3) 0.8327(3) -0.1254(3) 0.0240 1.0000 Uani . . . . . .
H191 H 0.4328 0.7784 -0.1548 0.0500 1.0000 Uiso . . . . . .
H192 H 0.4157 0.8767 -0.1681 0.0500 1.0000 Uiso . . . . . .
C20 C 0.5418(4) 0.8540(4) -0.0895(3) 0.0379 1.0000 Uani . . . . . .
H202 H 0.5455 0.9138 -0.0699 0.0500 1.0000 Uiso . . . . . .
H201 H 0.5935 0.8475 -0.1339 0.0500 1.0000 Uiso . . . . . .
H203 H 0.5562 0.8170 -0.0446 0.0500 1.0000 Uiso . . . . . .
N1 N 0.0773(2) 0.87838(19) -0.05250(19) 0.0151 1.0000 Uani . . . . . .
N2 N 0.0296(3) 0.9430(2) -0.02261(19) 0.0190 1.0000 Uani . . . . . .
B1 B -0.0255(4) 1.0170(3) -0.0649(3) 0.0184 1.0000 Uani . . . . . .
C24 C -0.1264(3) 1.0261(2) -0.1840(2) 0.0212 1.0000 Uani . . . . . .
C25 C -0.2045(3) 1.0212(3) -0.2455(3) 0.0265 1.0000 Uani . . . . . .
H251 H -0.2728 0.9949 -0.2364 0.0500 1.0000 Uiso . . . . . .
C26 C -0.1812(4) 1.0568(3) -0.3221(3) 0.0298 1.0000 Uani . . . . . .
H261 H -0.2336 1.0566 -0.3664 0.0500 1.0000 Uiso . . . . . .
C27 C -0.0829(4) 1.0951(3) -0.3362(3) 0.0303 1.0000 Uani . . . . . .
H271 H -0.0690 1.1172 -0.3896 0.0500 1.0000 Uiso . . . . . .
C28 C -0.0031(3) 1.1003(3) -0.2735(3) 0.0248 1.0000 Uani . . . . . .
H281 H 0.0638 1.1272 -0.2835 0.0500 1.0000 Uiso . . . . . .
C29 C -0.0270(3) 1.0655(2) -0.1986(2) 0.0210 1.0000 Uani . . . . . .
C30 C -0.1919(3) 0.8413(3) 0.5739(2) 0.0233 1.0000 Uani . . . . . .
H301 H -0.2058 0.8732 0.6260 0.0500 1.0000 Uiso . . . . . .
H302 H -0.1494 0.7933 0.5875 0.0500 1.0000 Uiso . . . . . .
C31 C -0.1303(3) 0.8998(3) 0.5167(3) 0.0258 1.0000 Uani . . . . . .
H311 H -0.1289 0.8756 0.4602 0.0500 1.0000 Uiso . . . . . .
H312 H -0.0563 0.9083 0.5378 0.0500 1.0000 Uiso . . . . . .
H313 H -0.1620 0.9560 0.5142 0.0500 1.0000 Uiso . . . . . .
C32 C -0.3961(3) 0.8977(2) 0.5214(3) 0.0236 1.0000 Uani . . . . . .
H321 H -0.4000 0.9276 0.5759 0.0500 1.0000 Uiso . . . . . .
H322 H -0.3618 0.9364 0.4820 0.0500 1.0000 Uiso . . . . . .
C33 C -0.5069(4) 0.8727(3) 0.4891(3) 0.0275 1.0000 Uani . . . . . .
H332 H -0.5448 0.9245 0.4735 0.0500 1.0000 Uiso . . . . . .
H331 H -0.5484 0.8459 0.5350 0.0500 1.0000 Uiso . . . . . .
C34 C -0.6300(3) 0.7396(3) 0.4096(3) 0.0299 1.0000 Uani . . . . . .
C35 C -0.6620(4) 0.6855(4) 0.3368(4) 0.0408 1.0000 Uani . . . . . .
H352 H -0.6751 0.7241 0.2901 0.0500 1.0000 Uiso . . . . . .
H351 H -0.7247 0.6535 0.3494 0.0500 1.0000 Uiso . . . . . .
H353 H -0.6033 0.6501 0.3234 0.0500 1.0000 Uiso . . . . . .
C36 C -0.5307(4) 0.8673(3) 0.3104(3) 0.0307 1.0000 Uani . . . . . .
H362 H -0.5235 0.8339 0.2582 0.0500 1.0000 Uiso . . . . . .
H361 H -0.6046 0.8843 0.3136 0.0500 1.0000 Uiso . . . . . .
C37 C -0.4584(4) 0.9466(3) 0.3070(3) 0.0346 1.0000 Uani . . . . . .
H371 H -0.4745 0.9865 0.3525 0.0500 1.0000 Uiso . . . . . .
H373 H -0.4668 0.9745 0.2540 0.0500 1.0000 Uiso . . . . . .
H372 H -0.3830 0.9314 0.3142 0.0500 1.0000 Uiso . . . . . .
C38 C -0.3799(4) 0.7491(2) 0.6223(2) 0.0230 1.0000 Uani . . . . . .
H381 H -0.4509 0.7257 0.6038 0.0500 1.0000 Uiso . . . . . .
H382 H -0.3364 0.7019 0.6371 0.0500 1.0000 Uiso . . . . . .
C39 C -0.3932(5) 0.8017(3) 0.7006(3) 0.0372 1.0000 Uani . . . . . .
H391 H -0.3283 0.8337 0.7146 0.0500 1.0000 Uiso . . . . . .
H392 H -0.4164 0.7661 0.7448 0.0500 1.0000 Uiso . . . . . .
H393 H -0.4503 0.8438 0.6891 0.0500 1.0000 Uiso . . . . . .
C40 C -0.1680(3) 0.5528(2) 0.4878(2) 0.0226 1.0000 Uani . . . . . .
H401 H -0.2348 0.5182 0.4867 0.0500 1.0000 Uiso . . . . . .
H402 H -0.1105 0.5157 0.4706 0.0500 1.0000 Uiso . . . . . .
C41 C -0.1454(4) 0.5840(3) 0.5767(3) 0.0265 1.0000 Uani . . . . . .
H411 H -0.0759 0.6161 0.5785 0.0500 1.0000 Uiso . . . . . .
H413 H -0.1423 0.5366 0.6132 0.0500 1.0000 Uiso . . . . . .
H412 H -0.2003 0.6224 0.5933 0.0500 1.0000 Uiso . . . . . .
C42 C -0.0519(3) 0.6982(3) 0.4247(3) 0.0236 1.0000 Uani . . . . . .
H421 H -0.0484 0.7412 0.3813 0.0500 1.0000 Uiso . . . . . .
H422 H -0.0522 0.7294 0.4792 0.0500 1.0000 Uiso . . . . . .
C43 C 0.0496(3) 0.6485(3) 0.4221(3) 0.0315 1.0000 Uani . . . . . .
H431 H 0.0536 0.6128 0.4709 0.0500 1.0000 Uiso . . . . . .
H432 H 0.1110 0.6889 0.4228 0.0500 1.0000 Uiso . . . . . .
H433 H 0.0489 0.6138 0.3716 0.0500 1.0000 Uiso . . . . . .
C44 C -0.1579(3) 0.5771(3) 0.3139(2) 0.0219 1.0000 Uani . . . . . .
H441 H -0.1064 0.6081 0.2807 0.0500 1.0000 Uiso . . . . . .
H442 H -0.1306 0.5212 0.3277 0.0500 1.0000 Uiso . . . . . .
C45 C -0.2618(3) 0.5643(2) 0.2641(2) 0.0202 1.0000 Uani . . . . . .
H452 H -0.3084 0.5203 0.2910 0.0500 1.0000 Uiso . . . . . .
H451 H -0.2476 0.5440 0.2076 0.0500 1.0000 Uiso . . . . . .
C46 C -0.4469(3) 0.6403(3) 0.1929(2) 0.0221 1.0000 Uani . . . . . .
H461 H -0.4914 0.5961 0.2210 0.0500 1.0000 Uiso . . . . . .
H462 H -0.4895 0.6915 0.1901 0.0500 1.0000 Uiso . . . . . .
C47 C -0.4251(4) 0.6096(3) 0.1045(3) 0.0289 1.0000 Uani . . . . . .
H471 H -0.3879 0.6539 0.0758 0.0500 1.0000 Uiso . . . . . .
H472 H -0.4938 0.5948 0.0766 0.0500 1.0000 Uiso . . . . . .
H473 H -0.3834 0.5587 0.1077 0.0500 1.0000 Uiso . . . . . .
C48 C -0.2406(3) 0.7290(3) 0.1967(2) 0.0236 1.0000 Uani . . . . . .
H481 H -0.1726 0.7394 0.2287 0.0500 1.0000 Uiso . . . . . .
H482 H -0.2262 0.6971 0.1464 0.0500 1.0000 Uiso . . . . . .
C49 C -0.2825(4) 0.8144(3) 0.1725(3) 0.0330 1.0000 Uani . . . . . .
H492 H -0.3507 0.8075 0.1433 0.0500 1.0000 Uiso . . . . . .
H491 H -0.2316 0.8451 0.1376 0.0500 1.0000 Uiso . . . . . .
H493 H -0.2925 0.8507 0.2235 0.0500 1.0000 Uiso . . . . . .
N3 N -0.4173(2) 0.6222(2) 0.44771(19) 0.0157 1.0000 Uani . . . . . .
N4 N -0.4685(3) 0.5578(2) 0.47761(19) 0.0200 1.0000 Uani . . . . . .
B2 B -0.4798(3) 0.5229(3) 0.5659(3) 0.0185 1.0000 Uani . . . . . .
C53 C -0.3980(3) 0.5395(2) 0.6927(2) 0.0203 1.0000 Uani . . . . . .
C54 C -0.4987(3) 0.5718(2) 0.6992(2) 0.0190 1.0000 Uani . . . . . .
C55 C -0.5351(3) 0.6029(3) 0.7737(3) 0.0243 1.0000 Uani . . . . . .
H551 H -0.6045 0.6235 0.7776 0.0500 1.0000 Uiso . . . . . .
C56 C -0.4655(4) 0.6009(3) 0.8430(2) 0.0286 1.0000 Uani . . . . . .
H561 H -0.4874 0.6229 0.8945 0.0500 1.0000 Uiso . . . . . .
C57 C -0.3662(4) 0.5687(3) 0.8370(3) 0.0300 1.0000 Uani . . . . . .
H571 H -0.3227 0.5674 0.8851 0.0500 1.0000 Uiso . . . . . .
C58 C -0.3298(3) 0.5365(3) 0.7609(3) 0.0246 1.0000 Uani . . . . . .
H581 H -0.2618 0.5149 0.7566 0.0500 1.0000 Uiso . . . . . .
H341 H -0.6832 0.7796 0.4182 0.0358 1.0000 Uiso . . . . . .
H342 H -0.6251 0.7046 0.4567 0.0358 1.0000 Uiso . . . . . .
H5 H 0.208(4) 0.692(3) -0.136(3) 0.014(11) 1.0000 Uiso . . . . . .
H20 H -0.271(5) 0.812(4) 0.365(4) 0.053(19) 1.0000 Uiso . . . . . .
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
P 0.1023 0.0942 6.4345 1.9067 4.1791 27.1570 1.7800 0.5260 1.4908 68.1645
1.1149 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
W -0.8490 6.8722 29.0818 1.7203 15.4300 9.2259 14.4327 0.3217 5.1198 57.0560
9.8875 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
B 0.0013 0.0007 2.0545 23.2185 1.3326 1.0210 1.0979 60.3498 0.7068 0.1403
-0.1932 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
P1 . W1 . P2 . 81.34(3) yes
P1 . W1 . P3 . 159.21(3) yes
P2 . W1 . P3 . 98.26(3) yes
P1 . W1 . P4 . 95.87(3) yes
P2 . W1 . P4 . 169.53(3) yes
P3 . W1 . P4 . 80.76(3) yes
P1 . W1 . N1 . 101.15(10) yes
P2 . W1 . N1 . 93.21(10) yes
P3 . W1 . N1 . 99.63(10) yes
P4 . W1 . N1 . 97.23(10) yes
P1 . W1 . H5 . 78.9(14) no
P2 . W1 . H5 . 87.2(14) no
P3 . W1 . H5 . 80.3(14) no
P4 . W1 . H5 . 82.4(14) no
N1 . W1 . H5 . 179.6(14) no
P5 . W2 . P6 . 79.31(3) yes
P5 . W2 . P7 . 99.22(3) yes
P6 . W2 . P7 . 175.02(3) yes
P5 . W2 . P8 . 159.22(3) yes
P6 . W2 . P8 . 100.98(3) yes
P7 . W2 . P8 . 78.68(3) yes
P5 . W2 . N3 . 100.60(10) yes
P6 . W2 . N3 . 93.53(10) yes
P7 . W2 . N3 . 91.41(10) yes
P8 . W2 . N3 . 100.13(10) yes
P5 . W2 . H20 . 78.3(19) no
P6 . W2 . H20 . 84.9(20) no
P7 . W2 . H20 . 90.2(20) no
P8 . W2 . H20 . 81.0(19) no
N3 . W2 . H20 . 178.2(20) no
W1 . P1 . C1 . 108.51(13) yes
W1 . P1 . C7 . 120.43(14) yes
C1 . P1 . C7 . 104.0(2) yes
W1 . P1 . C9 . 116.59(14) yes
C1 . P1 . C9 . 103.04(19) yes
C7 . P1 . C9 . 102.3(2) yes
W1 . P2 . C2 . 110.29(14) yes
W1 . P2 . C3 . 116.65(14) yes
C2 . P2 . C3 . 100.5(2) yes
W1 . P2 . C5 . 123.48(15) yes
C2 . P2 . C5 . 100.8(2) yes
C3 . P2 . C5 . 101.8(2) yes
W1 . P3 . C11 . 116.36(13) yes
W1 . P3 . C13 . 121.62(14) yes
C11 . P3 . C13 . 101.3(2) yes
W1 . P3 . C15 . 110.02(13) yes
C11 . P3 . C15 . 102.6(2) yes
C13 . P3 . C15 . 102.6(2) yes
W1 . P4 . C16 . 109.76(14) yes
W1 . P4 . C17 . 114.95(13) yes
C16 . P4 . C17 . 101.4(2) yes
W1 . P4 . C19 . 122.78(14) yes
C16 . P4 . C19 . 101.4(2) yes
C17 . P4 . C19 . 103.80(19) yes
W2 . P5 . C30 . 124.89(14) yes
W2 . P5 . C32 . 109.61(14) yes
C30 . P5 . C32 . 102.5(2) yes
W2 . P5 . C38 . 111.55(13) yes
C30 . P5 . C38 . 102.63(19) yes
C32 . P5 . C38 . 103.33(19) yes
W2 . P6 . C33 . 111.03(15) yes
W2 . P6 . C34 . 115.63(14) yes
C33 . P6 . C34 . 99.8(2) yes
W2 . P6 . C36 . 123.24(16) yes
C33 . P6 . C36 . 102.0(2) yes
C34 . P6 . C36 . 101.9(2) yes
W2 . P7 . C40 . 117.42(14) yes
W2 . P7 . C42 . 119.94(13) yes
C40 . P7 . C42 . 103.69(19) yes
W2 . P7 . C44 . 111.53(13) yes
C40 . P7 . C44 . 100.26(18) yes
C42 . P7 . C44 . 101.12(19) yes
W2 . P8 . C45 . 105.78(13) yes
W2 . P8 . C46 . 122.79(13) yes
C45 . P8 . C46 . 103.12(18) yes
W2 . P8 . C48 . 116.80(14) yes
C45 . P8 . C48 . 100.98(19) yes
C46 . P8 . C48 . 104.41(18) yes
B1 . O1 . C24 . 107.4(3) yes
B1 . O2 . C29 . 107.5(3) yes
B2 . O3 . C53 . 107.2(3) yes
B2 . O4 . C54 . 106.5(3) yes
P1 . C1 . H11 . 108.6 no
P1 . C1 . H12 . 108.2 no
H11 . C1 . H12 . 106.9 no
P1 . C1 . C2 . 111.1(3) yes
H11 . C1 . C2 . 111.2 no
H12 . C1 . C2 . 110.6 no
C1 . C2 . P2 . 111.5(3) yes
C1 . C2 . H22 . 109.1 no
P2 . C2 . H22 . 109.7 no
C1 . C2 . H21 . 108.5 no
P2 . C2 . H21 . 109.6 no
H22 . C2 . H21 . 108.3 no
P2 . C3 . H31 . 109.1 no
P2 . C3 . H32 . 108.6 no
H31 . C3 . H32 . 106.0 no
P2 . C3 . C4 . 114.2(3) yes
H31 . C3 . C4 . 109.9 no
H32 . C3 . C4 . 108.7 no
C3 . C4 . H41 . 110.1 no
C3 . C4 . H42 . 109.4 no
H41 . C4 . H42 . 109.8 no
C3 . C4 . H43 . 108.7 no
H41 . C4 . H43 . 110.3 no
H42 . C4 . H43 . 108.5 no
P2 . C5 . H51 . 108.8 no
P2 . C5 . H52 . 107.7 no
H51 . C5 . H52 . 109.0 no
P2 . C5 . C6 . 113.9(3) yes
H51 . C5 . C6 . 108.9 no
H52 . C5 . C6 . 108.5 no
C5 . C6 . H62 . 109.2 no
C5 . C6 . H61 . 110.4 no
H62 . C6 . H61 . 110.0 no
C5 . C6 . H63 . 109.2 no
H62 . C6 . H63 . 107.3 no
H61 . C6 . H63 . 110.7 no
P1 . C7 . H72 . 107.0 no
P1 . C7 . H71 . 107.5 no
H72 . C7 . H71 . 105.9 no
P1 . C7 . C8 . 116.5(3) yes
H72 . C7 . C8 . 109.8 no
H71 . C7 . C8 . 109.5 no
C7 . C8 . H81 . 110.3 no
C7 . C8 . H83 . 109.1 no
H81 . C8 . H83 . 109.8 no
C7 . C8 . H82 . 109.4 no
H81 . C8 . H82 . 110.2 no
H83 . C8 . H82 . 108.0 no
P1 . C9 . H91 . 110.3 no
P1 . C9 . H92 . 108.5 no
H91 . C9 . H92 . 106.7 no
P1 . C9 . C10 . 117.1(3) yes
H91 . C9 . C10 . 107.3 no
H92 . C9 . C10 . 106.5 no
C9 . C10 . H101 . 109.9 no
C9 . C10 . H102 . 110.9 no
H101 . C10 . H102 . 107.3 no
C9 . C10 . H103 . 110.3 no
H101 . C10 . H103 . 108.6 no
H102 . C10 . H103 . 109.7 no
P3 . C11 . H111 . 107.5 no
P3 . C11 . H112 . 109.2 no
H111 . C11 . H112 . 107.3 no
P3 . C11 . C12 . 117.4(3) yes
H111 . C11 . C12 . 107.3 no
H112 . C11 . C12 . 107.7 no
C11 . C12 . H121 . 109.6 no
C11 . C12 . H123 . 110.3 no
H121 . C12 . H123 . 111.4 no
C11 . C12 . H122 . 108.8 no
H121 . C12 . H122 . 108.3 no
H123 . C12 . H122 . 108.4 no
P3 . C13 . H131 . 107.2 no
P3 . C13 . H132 . 108.6 no
H131 . C13 . H132 . 108.8 no
P3 . C13 . C14 . 115.8(3) yes
H131 . C13 . C14 . 108.0 no
H132 . C13 . C14 . 108.3 no
C13 . C14 . H141 . 110.5 no
C13 . C14 . H142 . 110.5 no
H141 . C14 . H142 . 110.4 no
C13 . C14 . H143 . 109.7 no
H141 . C14 . H143 . 107.6 no
H142 . C14 . H143 . 108.0 no
P3 . C15 . H151 . 109.3 no
P3 . C15 . H152 . 110.4 no
H151 . C15 . H152 . 106.1 no
P3 . C15 . C16 . 111.5(3) yes
H151 . C15 . C16 . 109.7 no
H152 . C15 . C16 . 109.7 no
C15 . C16 . P4 . 110.1(3) yes
C15 . C16 . H162 . 109.7 no
P4 . C16 . H162 . 110.1 no
C15 . C16 . H161 . 109.3 no
P4 . C16 . H161 . 108.6 no
H162 . C16 . H161 . 109.0 no
P4 . C17 . H171 . 109.7 no
P4 . C17 . H172 . 108.8 no
H171 . C17 . H172 . 107.4 no
P4 . C17 . C18 . 112.8(3) yes
H171 . C17 . C18 . 108.7 no
H172 . C17 . C18 . 109.3 no
C17 . C18 . H181 . 108.9 no
C17 . C18 . H182 . 110.7 no
H181 . C18 . H182 . 107.4 no
C17 . C18 . H183 . 110.7 no
H181 . C18 . H183 . 108.2 no
H182 . C18 . H183 . 110.8 no
P4 . C19 . H191 . 109.4 no
P4 . C19 . H192 . 107.7 no
H191 . C19 . H192 . 107.0 no
P4 . C19 . C20 . 117.0(3) yes
H191 . C19 . C20 . 108.1 no
H192 . C19 . C20 . 107.2 no
C19 . C20 . H202 . 108.9 no
C19 . C20 . H201 . 108.6 no
H202 . C20 . H201 . 108.3 no
C19 . C20 . H203 . 109.4 no
H202 . C20 . H203 . 110.6 no
H201 . C20 . H203 . 111.0 no
W1 . N1 . N2 . 178.6(3) yes
B1 2_575 N2 . N1 . 133.0(3) yes
B1 2_575 N2 . B1 . 94.1(3) yes
N1 . N2 . B1 . 132.0(3) yes
N2 . B1 . N2 2_575 85.9(3) yes
N2 . B1 . O2 . 116.6(3) yes
N2 2_575 B1 . O2 . 118.4(3) yes
N2 . B1 . O1 . 116.3(3) yes
N2 2_575 B1 . O1 . 115.6(3) yes
O2 . B1 . O1 . 104.2(3) yes
O1 . C24 . C25 . 128.4(4) yes
O1 . C24 . C29 . 110.9(3) yes
C25 . C24 . C29 . 120.7(4) yes
C24 . C25 . H251 . 121.7 no
C24 . C25 . C26 . 117.8(4) yes
H251 . C25 . C26 . 120.5 no
C25 . C26 . H261 . 121.1 no
C25 . C26 . C27 . 121.2(4) yes
H261 . C26 . C27 . 117.7 no
C26 . C27 . H271 . 119.0 no
C26 . C27 . C28 . 121.1(4) yes
H271 . C27 . C28 . 119.9 no
C27 . C28 . H281 . 120.5 no
C27 . C28 . C29 . 117.2(4) yes
H281 . C28 . C29 . 122.3 no
C24 . C29 . C28 . 122.0(4) yes
C24 . C29 . O2 . 110.0(3) yes
C28 . C29 . O2 . 127.9(4) yes
P5 . C30 . H301 . 107.1 no
P5 . C30 . H302 . 108.1 no
H301 . C30 . H302 . 108.6 no
P5 . C30 . C31 . 115.1(3) yes
H301 . C30 . C31 . 108.4 no
H302 . C30 . C31 . 109.4 no
C30 . C31 . H311 . 111.1 no
C30 . C31 . H312 . 109.7 no
H311 . C31 . H312 . 108.5 no
C30 . C31 . H313 . 111.1 no
H311 . C31 . H313 . 108.6 no
H312 . C31 . H313 . 107.8 no
P5 . C32 . H321 . 110.3 no
P5 . C32 . H322 . 110.7 no
H321 . C32 . H322 . 108.5 no
P5 . C32 . C33 . 108.4(3) yes
H321 . C32 . C33 . 109.8 no
H322 . C32 . C33 . 109.1 no
C32 . C33 . P6 . 110.9(3) yes
C32 . C33 . H332 . 109.7 no
P6 . C33 . H332 . 110.5 no
C32 . C33 . H331 . 109.3 no
P6 . C33 . H331 . 110.1 no
H332 . C33 . H331 . 106.3 no
P6 . C34 . C35 . 113.9(3) yes
P6 . C34 . H341 . 108.4 no
C35 . C34 . H341 . 108.4 no
P6 . C34 . H342 . 108.4 no
C35 . C34 . H342 . 108.3 no
H341 . C34 . H342 . 109.3 no
C34 . C35 . H352 . 106.8 no
C34 . C35 . H351 . 108.8 no
H352 . C35 . H351 . 110.8 no
C34 . C35 . H353 . 108.1 no
H352 . C35 . H353 . 109.2 no
H351 . C35 . H353 . 112.8 no
P6 . C36 . H362 . 108.1 no
P6 . C36 . H361 . 108.7 no
H362 . C36 . H361 . 108.0 no
P6 . C36 . C37 . 114.5(3) yes
H362 . C36 . C37 . 108.6 no
H361 . C36 . C37 . 108.9 no
C36 . C37 . H371 . 110.2 no
C36 . C37 . H373 . 110.9 no
H371 . C37 . H373 . 109.3 no
C36 . C37 . H372 . 110.1 no
H371 . C37 . H372 . 107.6 no
H373 . C37 . H372 . 108.6 no
P5 . C38 . H381 . 106.8 no
P5 . C38 . H382 . 107.7 no
H381 . C38 . H382 . 108.1 no
P5 . C38 . C39 . 118.7(3) yes
H381 . C38 . C39 . 108.1 no
H382 . C38 . C39 . 107.1 no
C38 . C39 . H391 . 110.2 no
C38 . C39 . H392 . 110.2 no
H391 . C39 . H392 . 112.4 no
C38 . C39 . H393 . 108.0 no
H391 . C39 . H393 . 107.7 no
H392 . C39 . H393 . 108.2 no
P7 . C40 . H401 . 108.9 no
P7 . C40 . H402 . 108.5 no
H401 . C40 . H402 . 107.8 no
P7 . C40 . C41 . 114.2(3) yes
H401 . C40 . C41 . 108.4 no
H402 . C40 . C41 . 108.8 no
C40 . C41 . H411 . 108.4 no
C40 . C41 . H413 . 110.1 no
H411 . C41 . H413 . 109.6 no
C40 . C41 . H412 . 109.2 no
H411 . C41 . H412 . 108.4 no
H413 . C41 . H412 . 111.1 no
P7 . C42 . H421 . 108.3 no
P7 . C42 . H422 . 107.6 no
H421 . C42 . H422 . 106.9 no
P7 . C42 . C43 . 117.5(3) yes
H421 . C42 . C43 . 108.2 no
H422 . C42 . C43 . 107.7 no
C42 . C43 . H431 . 109.4 no
C42 . C43 . H432 . 108.9 no
H431 . C43 . H432 . 109.3 no
C42 . C43 . H433 . 109.2 no
H431 . C43 . H433 . 110.3 no
H432 . C43 . H433 . 109.8 no
P7 . C44 . H441 . 109.4 no
P7 . C44 . H442 . 108.8 no
H441 . C44 . H442 . 109.4 no
P7 . C44 . C45 . 110.8(3) yes
H441 . C44 . C45 . 109.2 no
H442 . C44 . C45 . 109.2 no
C44 . C45 . P8 . 109.3(3) yes
C44 . C45 . H452 . 109.7 no
P8 . C45 . H452 . 109.4 no
C44 . C45 . H451 . 110.1 no
P8 . C45 . H451 . 110.5 no
H452 . C45 . H451 . 107.9 no
P8 . C46 . H461 . 107.3 no
P8 . C46 . H462 . 107.8 no
H461 . C46 . H462 . 106.5 no
P8 . C46 . C47 . 116.8(3) yes
H461 . C46 . C47 . 109.0 no
H462 . C46 . C47 . 108.9 no
C46 . C47 . H471 . 109.2 no
C46 . C47 . H472 . 108.0 no
H471 . C47 . H472 . 110.7 no
C46 . C47 . H473 . 108.5 no
H471 . C47 . H473 . 111.4 no
H472 . C47 . H473 . 109.1 no
P8 . C48 . H481 . 107.8 no
P8 . C48 . H482 . 109.3 no
H481 . C48 . H482 . 108.5 no
P8 . C48 . C49 . 114.3(3) yes
H481 . C48 . C49 . 108.3 no
H482 . C48 . C49 . 108.5 no
C48 . C49 . H492 . 111.2 no
C48 . C49 . H491 . 110.6 no
H492 . C49 . H491 . 109.8 no
C48 . C49 . H493 . 110.2 no
H492 . C49 . H493 . 107.9 no
H491 . C49 . H493 . 107.1 no
W2 . N3 . N4 . 179.4(3) yes
B2 2_466 N4 . N3 . 131.0(3) yes
B2 2_466 N4 . B2 . 94.2(3) yes
N3 . N4 . B2 . 133.6(3) yes
N4 2_466 B2 . N4 . 85.8(3) yes
N4 2_466 B2 . O4 . 114.4(3) yes
N4 . B2 . O4 . 118.1(3) yes
N4 2_466 B2 . O3 . 117.0(3) yes
N4 . B2 . O3 . 116.8(3) yes
O4 . B2 . O3 . 104.6(3) yes
O3 . C53 . C54 . 110.9(3) yes
O3 . C53 . C58 . 127.6(4) yes
C54 . C53 . C58 . 121.5(4) yes
C53 . C54 . O4 . 110.5(3) yes
C53 . C54 . C55 . 121.8(4) yes
O4 . C54 . C55 . 127.7(4) yes
C54 . C55 . H551 . 120.9 no
C54 . C55 . C56 . 116.9(4) yes
H551 . C55 . C56 . 122.2 no
C55 . C56 . H561 . 119.0 no
C55 . C56 . C57 . 121.6(4) yes
H561 . C56 . C57 . 119.4 no
C56 . C57 . H571 . 118.8 no
C56 . C57 . C58 . 121.2(4) yes
H571 . C57 . C58 . 119.9 no
C57 . C58 . C53 . 117.1(4) yes
C57 . C58 . H581 . 121.5 no
C53 . C58 . H581 . 121.5 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
W1 . P1 . 2.4532(10) yes
W1 . P2 . 2.4342(10) yes
W1 . P3 . 2.4432(9) yes
W1 . P4 . 2.4336(10) yes
W1 . N1 . 1.807(3) yes
W1 . H5 . 1.86(4) no
W2 . P5 . 2.4290(10) yes
W2 . P6 . 2.4417(10) yes
W2 . P7 . 2.4482(9) yes
W2 . P8 . 2.4635(10) yes
W2 . N3 . 1.800(3) yes
W2 . H20 . 1.94(6) no
P1 . C1 . 1.855(4) yes
P1 . C7 . 1.848(4) yes
P1 . C9 . 1.837(4) yes
P2 . C2 . 1.857(4) yes
P2 . C3 . 1.841(4) yes
P2 . C5 . 1.837(4) yes
P3 . C11 . 1.837(4) yes
P3 . C13 . 1.835(4) yes
P3 . C15 . 1.857(4) yes
P4 . C16 . 1.859(4) yes
P4 . C17 . 1.827(4) yes
P4 . C19 . 1.831(4) yes
P5 . C30 . 1.834(4) yes
P5 . C32 . 1.851(4) yes
P5 . C38 . 1.836(4) yes
P6 . C33 . 1.865(5) yes
P6 . C34 . 1.839(4) yes
P6 . C36 . 1.849(4) yes
P7 . C40 . 1.833(4) yes
P7 . C42 . 1.840(4) yes
P7 . C44 . 1.867(4) yes
P8 . C45 . 1.850(4) yes
P8 . C46 . 1.844(4) yes
P8 . C48 . 1.835(4) yes
O1 . B1 . 1.489(5) yes
O1 . C24 . 1.352(5) yes
O2 . B1 . 1.492(5) yes
O2 . C29 . 1.360(5) yes
O3 . B2 . 1.476(5) yes
O3 . C53 . 1.351(5) yes
O4 . B2 . 1.495(5) yes
O4 . C54 . 1.360(4) yes
C1 . H11 . 0.992 no
C1 . H12 . 1.002 no
C1 . C2 . 1.535(6) yes
C2 . H22 . 0.986 no
C2 . H21 . 0.990 no
C3 . H31 . 0.996 no
C3 . H32 . 1.006 no
C3 . C4 . 1.511(6) yes
C4 . H41 . 0.967 no
C4 . H42 . 0.989 no
C4 . H43 . 0.984 no
C5 . H51 . 0.971 no
C5 . H52 . 0.992 no
C5 . C6 . 1.525(6) yes
C6 . H62 . 0.997 no
C6 . H61 . 0.956 no
C6 . H63 . 0.989 no
C7 . H72 . 1.005 no
C7 . H71 . 0.994 no
C7 . C8 . 1.528(7) yes
C8 . H81 . 0.964 no
C8 . H83 . 0.992 no
C8 . H82 . 0.987 no
C9 . H91 . 0.977 no
C9 . H92 . 1.011 no
C9 . C10 . 1.532(6) yes
C10 . H101 . 1.000 no
C10 . H102 . 0.986 no
C10 . H103 . 0.971 no
C11 . H111 . 1.006 no
C11 . H112 . 0.973 no
C11 . C12 . 1.524(6) yes
C12 . H121 . 0.969 no
C12 . H123 . 0.968 no
C12 . H122 . 1.005 no
C13 . H131 . 0.995 no
C13 . H132 . 0.968 no
C13 . C14 . 1.533(6) yes
C14 . H141 . 0.977 no
C14 . H142 . 0.972 no
C14 . H143 . 1.006 no
C15 . H151 . 1.013 no
C15 . H152 . 0.993 no
C15 . C16 . 1.524(6) yes
C16 . H162 . 0.969 no
C16 . H161 . 0.999 no
C17 . H171 . 0.984 no
C17 . H172 . 1.002 no
C17 . C18 . 1.521(6) yes
C18 . H181 . 1.009 no
C18 . H182 . 0.977 no
C18 . H183 . 0.967 no
C19 . H191 . 0.973 no
C19 . H192 . 1.009 no
C19 . C20 . 1.523(6) yes
C20 . H202 . 0.989 no
C20 . H201 . 0.985 no
C20 . H203 . 0.957 no
N1 . N2 . 1.295(4) yes
N2 . B1 2_575 1.535(5) yes
N2 . B1 . 1.544(5) yes
C24 . C25 . 1.381(6) yes
C24 . C29 . 1.405(6) yes
C25 . H251 . 0.958 no
C25 . C26 . 1.399(6) yes
C26 . H261 . 0.962 no
C26 . C27 . 1.385(7) yes
C27 . H271 . 0.952 no
C27 . C28 . 1.411(6) yes
C28 . H281 . 0.948 no
C28 . C29 . 1.371(5) yes
C30 . H301 . 0.993 no
C30 . H302 . 0.972 no
C30 . C31 . 1.521(6) yes
C31 . H311 . 0.981 no
C31 . H312 . 0.991 no
C31 . H313 . 0.990 no
C32 . H321 . 0.993 no
C32 . H322 . 0.985 no
C32 . C33 . 1.516(6) yes
C33 . H332 . 0.998 no
C33 . H331 . 1.005 no
C34 . C35 . 1.477(7) yes
C34 . H341 . 0.951 no
C34 . H342 . 0.952 no
C35 . H352 . 0.993 no
C35 . H351 . 0.951 no
C35 . H353 . 0.970 no
C36 . H362 . 0.992 no
C36 . H361 . 0.983 no
C36 . C37 . 1.522(7) yes
C37 . H371 . 0.987 no
C37 . H373 . 0.975 no
C37 . H372 . 0.996 no
C38 . H381 . 0.994 no
C38 . H382 . 0.973 no
C38 . C39 . 1.512(6) yes
C39 . H391 . 0.966 no
C39 . H392 . 0.959 no
C39 . H393 . 1.015 no
C40 . H401 . 0.987 no
C40 . H402 . 0.992 no
C40 . C41 . 1.523(6) yes
C41 . H411 . 0.995 no
C41 . H413 . 0.963 no
C41 . H412 . 0.977 no
C42 . H421 . 0.985 no
C42 . H422 . 0.998 no
C42 . C43 . 1.528(6) yes
C43 . H431 . 0.978 no
C43 . H432 . 0.984 no
C43 . H433 . 0.972 no
C44 . H441 . 0.975 no
C44 . H442 . 0.987 no
C44 . C45 . 1.527(6) yes
C45 . H452 . 1.003 no
C45 . H451 . 0.982 no
C46 . H461 . 1.000 no
C46 . H462 . 0.990 no
C46 . C47 . 1.530(6) yes
C47 . H471 . 0.959 no
C47 . H472 . 0.986 no
C47 . H473 . 0.978 no
C48 . H481 . 0.997 no
C48 . H482 . 0.971 no
C48 . C49 . 1.522(6) yes
C49 . H492 . 0.973 no
C49 . H491 . 0.983 no
C49 . H493 . 1.006 no
N3 . N4 . 1.290(4) yes
N4 . B2 2_466 1.555(5) yes
N4 . B2 . 1.543(5) yes
C53 . C54 . 1.393(6) yes
C53 . C58 . 1.384(5) yes
C54 . C55 . 1.384(6) yes
C55 . H551 . 0.949 no
C55 . C56 . 1.407(6) yes
C56 . H561 . 0.944 no
C56 . C57 . 1.376(7) yes
C57 . H571 . 0.940 no
C57 . C58 . 1.411(6) yes
C58 . H581 . 0.939 no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_site_symmetry_D
_geom_hbond_atom_site_label_H
_geom_hbond_site_symmetry_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
C17 . H171 . O1 2_575 140 0.98 2.52 3.341(6) yes
