##############################################################################
###                                                                        ###
###        Electronic paper (Acta Crystallographica Section E)             ###
###                                                                        ###
##############################################################################
#                                                                            #
# This CIF contains the data in a paper accepted for publication in Acta     #
# Crystallographica Section E. It conforms to the requirements of Notes      #
# for Authors for Section E, and has been peer reviewed under the auspices   #
# of the IUCr Commission on Journals.                                        #
#                                                                            #
# Full details of the Crystallographic Information File format               #
# are given in the paper "The Crystallographic Information File (CIF):       #
# a New Standard Archive File for Crystallography" by S. R. Hall, F. H.      #
# Allen and I. D. Brown [Acta Cryst. (1991), A47, 655-685].                  #
#                                                                            #
# The current version of the core CIF dictionary is obtainable from          #
# ftp://ftp.iucr.org/pub/cif_core.dic. The current version number is 2.4.    #
#                                                                            #
# Software is freely available for graphical display of the structure(s) in  #
# this CIF.  For information consult the CIF home page http://www.iucr.org/  #
# cif/home.html                                                              #
#                                                                            #
# This file may be used for bona fide research purposes within the           #
# scientific community so long as proper attribution is given to the journal # 
# article from which it was obtained.                                        #
#                                                                            #
##############################################################################
                                             
data_global
_audit_creation_method     'WinGX routine CIF_UPDATE'
_audit_conform_dict_name     cif_core.dic
_audit_conform_dict_version     2.3
_journal_date_recd_electronic     2010-12-06
_journal_date_accepted     2010-12-14
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2011
_journal_volume     67
_journal_issue      1
_journal_page_first     m94
_journal_page_last     m95
_journal_paper_category     QM
_journal_coeditor_code     FJ2374
_publ_contact_author_name     'Blacque, Olivier'
_publ_contact_author_address
;
Institute of Inorganic Chemistry
University of Zürich
Winterthurerstrasse 190
8057 Zürich
Switzerland
;
_publ_contact_author_email     oblacque@aci.uzh.ch
_publ_contact_author_fax     '0041446356802'
_publ_contact_author_phone     '0041446354651'
_publ_section_title
;\
Bis[1,3-bis(2,4,6-trimethylphenyl)-2,3-dihydro-1H-imidazol-2-ylidene]\
dinitrosyl(tetrahydroborato-κ²H,H')tungsten(0)
;
loop_
    _publ_author_name
    _publ_author_footnote
    _publ_author_address
    'Fraga-Hernández, Javier' .
;
Institute of Inorganic Chemistry
University of Zürich
Winterthurerstrasse 190
8057 Zürich
Switzerland
;
    'Blacque, Olivier' .
;
Institute of Inorganic Chemistry
University of Zürich
Winterthurerstrasse 190
8057 Zürich
Switzerland
;
    'Berke, Heinz' .
;
Institute of Inorganic Chemistry
University of Zürich
Winterthurerstrasse 190
8057 Zürich
Switzerland
;
data_I
_audit_creation_method     'WinGX routine CIF_UPDATE'
_chemical_name_systematic
;
Bis[1,3-bis(2,4,6-trimethylphenyl)-2,3-dihydro-1H-imidazol-2-
ylidene]dinitrosyl(tetrahydroborato-κ²H,H')tungsten(0)
;
_chemical_formula_moiety     'C42 H52 B N6 O2 W'
_chemical_formula_sum     'C42 H52 B N6 O2 W'
_chemical_formula_iupac     '[W (B H4) (C21 H24 N2)2 (N O)2]'
_chemical_formula_weight     867.56
_symmetry_cell_setting     monoclinic
_symmetry_space_group_name_H-M     'P 21/c'
_symmetry_space_group_name_Hall     '-P 2ybc'
loop_
    _symmetry_equiv_pos_as_xyz
    'x, y, z'
    '-x, y+1/2, -z+1/2'
    '-x, -y, -z'
    'x, -y-1/2, z-1/2'
_cell_length_a     24.7322(13)
_cell_length_b     11.2183(5)
_cell_length_c     15.0522(8)
_cell_angle_alpha     90
_cell_angle_beta     97.643(6)
_cell_angle_gamma     90
_cell_volume     4139.2(4)
_cell_formula_units_Z     4
_cell_measurement_reflns_used     7998
_cell_measurement_theta_min     2.5
_cell_measurement_theta_max     28
_cell_measurement_temperature     183(2)
_exptl_crystal_description     irregular
_exptl_crystal_colour     'dark green'
_exptl_crystal_size_max     0.3
_exptl_crystal_size_mid     0.2
_exptl_crystal_size_min     0.18
_exptl_crystal_density_diffrn     1.392
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     1764
_exptl_absorpt_coefficient_mu     2.832
_exptl_absorpt_correction_type     numerical
_exptl_absorpt_process_details     '(Coppens et al., 1965)'
_exptl_absorpt_correction_T_min     0.551
_exptl_absorpt_correction_T_max     0.725
_diffrn_ambient_temperature     183(2)
_diffrn_radiation_type     MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_source     'fine-focus sealed tube'
_diffrn_radiation_monochromator     graphite
_diffrn_measurement_device_type     'Stoe IPDS'
_diffrn_measurement_method     'φ oscillation scan'
_diffrn_reflns_number     48806
_diffrn_reflns_av_R_equivalents     0.0721
_diffrn_reflns_theta_min     2.46
_diffrn_reflns_theta_max     28.01
_diffrn_reflns_theta_full     28.01
_diffrn_measured_fraction_theta_max     0.994
_diffrn_measured_fraction_theta_full     0.994
_diffrn_reflns_limit_h_min     -32
_diffrn_reflns_limit_h_max     32
_diffrn_reflns_limit_k_min     0
_diffrn_reflns_limit_k_max     14
_diffrn_reflns_limit_l_min     0
_diffrn_reflns_limit_l_max     19
_diffrn_standards_number     302
_diffrn_standards_interval_count     ?
_diffrn_standards_interval_time     ?
_diffrn_standards_decay_%     0
_reflns_number_total     9946
_reflns_number_gt     5931
_reflns_threshold_expression     I>2sigma(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_gt     0.0369
_refine_ls_wR_factor_ref     0.1132
_refine_ls_goodness_of_fit_ref     1.016
_refine_ls_restrained_S_all     1.016
_refine_ls_number_reflns     9946
_refine_ls_number_parameters     490
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment     mixed
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
                      'w=1/[σ²(Fo²)+(0.0497P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_shift/su_max     0.001
_refine_diff_density_max     2.065
_refine_diff_density_min     -0.601
_refine_ls_extinction_method     none
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 0 '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 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    W W -0.849 6.8722 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_computing_data_collection     'EXPOSE in IPDS Software (Stoe & Cie, 1999)'
_computing_cell_refinement     'CELL in IPDS Software (Stoe & Cie, 1999)'
_computing_data_reduction     'INTEGRATE in IPDS Software (Stoe & Cie, 1999)'
_computing_structure_solution     'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement     'SHELXL97 (Sheldrick, 2008)'
_computing_molecular_graphics     'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material
;
SHELXL97 (Sheldrick, 2008), WinGX (Farrugia, 1999) and publCIF
(Westrip, 2010)
;
loop_
    _atom_site_type_symbol
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    _atom_site_adp_type
    _atom_site_calc_flag
    _atom_site_refinement_flags
    _atom_site_occupancy
    _atom_site_disorder_assembly
    _atom_site_disorder_group
    W W1 0.252596(11) -0.46192(2) 0.731784(16) 0.03782(8) Uani d . 1 . .
    B B1 0.2475(4) -0.5990(9) 0.6041(6) 0.058(2) Uani d . 1 . .
    H H1A 0.257(3) -0.567(7) 0.539(5) 0.07 Uiso d . 1 . .
    H H1B 0.208(3) -0.538(8) 0.629(5) 0.07 Uiso d . 1 . .
    H H1C 0.244(3) -0.698(8) 0.618(5) 0.07 Uiso d . 1 . .
    H H1D 0.2798 -0.5632 0.6564 0.07 Uiso d . 1 . .
    N N1 0.3114(2) -0.4285(5) 0.8134(3) 0.0415(12) Uani d . 1 . .
    O O1 0.34901(19) -0.4039(4) 0.8701(3) 0.0474(11) Uani d . 1 . .
    N N2 0.2018(2) -0.3667(5) 0.7721(3) 0.0433(13) Uani d . 1 . .
    O O2 0.1703(2) -0.3013(5) 0.8032(3) 0.0550(13) Uani d . 1 . .
    N N3 0.3202(2) -0.3248(5) 0.5926(3) 0.0419(12) Uani d . 1 . .
    N N4 0.2357(2) -0.2813(5) 0.5619(3) 0.0425(13) Uani d . 1 . .
    C C1 0.2711(3) -0.3409(5) 0.6230(4) 0.0370(14) Uani d . 1 . .
    C C2 0.3145(3) -0.2579(6) 0.5145(4) 0.0492(17) Uani d . 1 . .
    H H2 0.3423 -0.2353 0.4821 0.059 Uiso calc R 1 . .
    C C3 0.2621(3) -0.2324(7) 0.4950(4) 0.0498(18) Uani d . 1 . .
    H H3 0.246 -0.1896 0.4456 0.06 Uiso calc R 1 . .
    C C4 0.3720(3) -0.3646(6) 0.6380(4) 0.0447(15) Uani d . 1 . .
    C C5 0.3978(3) -0.4602(8) 0.6032(5) 0.0566(17) Uani d . 1 . .
    C C6 0.4463(4) -0.4984(8) 0.6517(7) 0.072(2) Uani d . 1 . .
    H H6 0.4642 -0.5635 0.6308 0.086 Uiso calc R 1 . .
    C C7 0.4687(3) -0.4438(8) 0.7288(6) 0.069(2) Uani d . 1 . .
    C C8 0.4441(3) -0.3442(8) 0.7580(5) 0.059(2) Uani d . 1 . .
    H H8 0.4604 -0.3042 0.8087 0.071 Uiso calc R 1 . .
    C C9 0.3949(3) -0.3021(7) 0.7126(5) 0.0484(16) Uani d . 1 . .
    C C10 0.3752(4) -0.5222(8) 0.5180(6) 0.075(2) Uani d . 1 . .
    H H10A 0.3969 -0.5029 0.4718 0.112 Uiso calc R 1 . .
    H H10B 0.3383 -0.4967 0.5002 0.112 Uiso calc R 1 . .
    H H10C 0.3758 -0.6068 0.5277 0.112 Uiso calc R 1 . .
    C C11 0.5211(4) -0.4909(10) 0.7822(8) 0.105(4) Uani d . 1 . .
    H H11A 0.5151 -0.5703 0.8026 0.157 Uiso calc R 1 . .
    H H11B 0.5315 -0.4401 0.8329 0.157 Uiso calc R 1 . .
    H H11C 0.5496 -0.4919 0.7447 0.157 Uiso calc R 1 . .
    C C12 0.3676(3) -0.1923(7) 0.7442(5) 0.0548(18) Uani d . 1 . .
    H H12A 0.3332 -0.2141 0.7627 0.082 Uiso calc R 1 . .
    H H12B 0.3616 -0.1356 0.6962 0.082 Uiso calc R 1 . .
    H H12C 0.3906 -0.1576 0.7939 0.082 Uiso calc R 1 . .
    C C13 0.1794(3) -0.2590(7) 0.5674(4) 0.0476(16) Uani d . 1 . .
    C C14 0.1395(3) -0.3205(7) 0.5122(5) 0.0569(19) Uani d . 1 . .
    C C15 0.0857(3) -0.2897(9) 0.5158(6) 0.071(2) Uani d . 1 . .
    H H15 0.0585 -0.3312 0.4799 0.085 Uiso calc R 1 . .
    C C16 0.0707(3) -0.2005(9) 0.5702(7) 0.076(2) Uani d . 1 . .
    C C17 0.1120(4) -0.1411(8) 0.6236(5) 0.068(2) Uani d . 1 . .
    H H17 0.1026 -0.0814 0.6617 0.081 Uiso calc R 1 . .
    C C18 0.1665(3) -0.1669(7) 0.6226(5) 0.0541(18) Uani d . 1 . .
    C C19 0.1535(3) -0.4164(8) 0.4485(5) 0.066(2) Uani d . 1 . .
    H H19A 0.1337 -0.4879 0.4582 0.099 Uiso calc R 1 . .
    H H19B 0.1919 -0.4322 0.4589 0.099 Uiso calc R 1 . .
    H H19C 0.1436 -0.39 0.3878 0.099 Uiso calc R 1 . .
    C C20 0.0121(4) -0.1635(13) 0.5706(9) 0.117(4) Uani d . 1 . .
    H H20A -0.0106 -0.2331 0.5681 0.176 Uiso calc R 1 . .
    H H20B 0.0009 -0.114 0.5194 0.176 Uiso calc R 1 . .
    H H20C 0.0089 -0.1197 0.6244 0.176 Uiso calc R 1 . .
    C C21 0.2104(3) -0.0944(7) 0.6778(5) 0.062(2) Uani d . 1 . .
    H H21A 0.23 -0.1443 0.7229 0.092 Uiso calc R 1 . .
    H H21B 0.1939 -0.0296 0.7061 0.092 Uiso calc R 1 . .
    H H21C 0.2351 -0.0633 0.6395 0.092 Uiso calc R 1 . .
    N N5 0.2647(3) -0.7156(5) 0.8370(3) 0.0529(15) Uani d . 1 . .
    N N6 0.1797(3) -0.6770(6) 0.7943(4) 0.0559(16) Uani d . 1 . .
    C C22 0.2305(3) -0.6296(6) 0.7970(4) 0.0448(16) Uani d . 1 . .
    C C23 0.2356(5) -0.8127(8) 0.8591(5) 0.077(3) Uani d . 1 . .
    H H23 0.2498 -0.8814 0.8878 0.092 Uiso calc R 1 . .
    C C24 0.1834(4) -0.7903(8) 0.8319(5) 0.074(3) Uani d . 1 . .
    H H24 0.1544 -0.8414 0.8371 0.089 Uiso calc R 1 . .
    C C25 0.3226(3) -0.7031(6) 0.8652(4) 0.0523(18) Uani d . 1 . .
    C C26 0.3584(4) -0.7573(7) 0.8163(5) 0.060(2) Uani d . 1 . .
    C C27 0.4138(4) -0.7520(8) 0.8493(5) 0.067(2) Uani d . 1 . .
    H H27 0.4389 -0.7861 0.816 0.08 Uiso calc R 1 . .
    C C28 0.4325(4) -0.6977(8) 0.9301(5) 0.063(2) Uani d . 1 . .
    C C29 0.3953(3) -0.6464(7) 0.9765(4) 0.058(2) Uani d . 1 . .
    H H29 0.4078 -0.6094 1.0307 0.07 Uiso calc R 1 . .
    C C30 0.3397(3) -0.6459(6) 0.9476(4) 0.0510(18) Uani d . 1 . .
    C C31 0.3403(4) -0.8205(9) 0.7283(6) 0.081(3) Uani d . 1 . .
    H H31A 0.3033 -0.7989 0.7068 0.122 Uiso calc R 1 . .
    H H31B 0.3426 -0.9052 0.7374 0.122 Uiso calc R 1 . .
    H H31C 0.3636 -0.7976 0.6851 0.122 Uiso calc R 1 . .
    C C32 0.4925(4) -0.7018(10) 0.9671(6) 0.084(3) Uani d . 1 . .
    H H32A 0.5136 -0.7165 0.9191 0.127 Uiso calc R 1 . .
    H H32B 0.4987 -0.7646 1.0106 0.127 Uiso calc R 1 . .
    H H32C 0.5032 -0.627 0.995 0.127 Uiso calc R 1 . .
    C C33 0.2994(4) -0.5898(7) 1.0002(4) 0.062(2) Uani d . 1 . .
    H H33A 0.3184 -0.5494 1.0513 0.093 Uiso calc R 1 . .
    H H33B 0.2763 -0.6503 1.0201 0.093 Uiso calc R 1 . .
    H H33C 0.2776 -0.5335 0.9632 0.093 Uiso calc R 1 . .
    C C34 0.1293(3) -0.6155(8) 0.7676(5) 0.0575(19) Uani d . 1 . .
    C C35 0.0990(4) -0.6413(9) 0.6850(6) 0.074(3) Uani d . 1 . .
    C C36 0.0511(4) -0.5790(11) 0.6639(7) 0.089(3) Uani d . 1 . .
    H H36 0.0302 -0.5941 0.609 0.106 Uiso calc R 1 . .
    C C37 0.0321(4) -0.4949(11) 0.7199(8) 0.092(3) Uani d . 1 . .
    C C38 0.0629(4) -0.4782(10) 0.8025(7) 0.082(3) Uani d . 1 . .
    H H38 0.0504 -0.4247 0.8423 0.098 Uiso calc R 1 . .
    C C39 0.1115(3) -0.5372(10) 0.8290(5) 0.068(2) Uani d . 1 . .
    C C40 0.1164(4) -0.7322(10) 0.6218(6) 0.089(3) Uani d . 1 . .
    H H40A 0.1178 -0.8093 0.6497 0.133 Uiso calc R 1 . .
    H H40B 0.1518 -0.7118 0.6071 0.133 Uiso calc R 1 . .
    H H40C 0.0907 -0.7337 0.5681 0.133 Uiso calc R 1 . .
    C C41 -0.0214(5) -0.4306(13) 0.6941(10) 0.129(5) Uani d . 1 . .
    H H41A -0.0506 -0.4773 0.7121 0.193 Uiso calc R 1 . .
    H H41B -0.0274 -0.4193 0.6303 0.193 Uiso calc R 1 . .
    H H41C -0.0202 -0.3545 0.7234 0.193 Uiso calc R 1 . .
    C C42 0.1424(4) -0.5191(10) 0.9213(5) 0.080(3) Uani d . 1 . .
    H H42A 0.1396 -0.5896 0.9565 0.12 Uiso calc R 1 . .
    H H42B 0.1271 -0.4526 0.9496 0.12 Uiso calc R 1 . .
    H H42C 0.18 -0.5035 0.9165 0.12 Uiso calc R 1 . .
_geom_special_details
;
All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell e.s.d.'s are taken
into account individually in the estimation of e.s.d.'s in distances, angles
and torsion angles; correlations between e.s.d.'s in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s.
planes.
;
loop_
    _geom_bond_atom_site_label_1
    _geom_bond_atom_site_label_2
    _geom_bond_site_symmetry_2
    _geom_bond_distance
    _geom_bond_publ_flag
    W1 N1 . 1.813(5) ?
    W1 N2 . 1.814(6) ?
    W1 C1 . 2.221(6) ?
    W1 C22 . 2.223(6) ?
    W1 B1 . 2.451(8) ?
    W1 H1B . 1.98(8) ?
    W1 H1D . 1.8 ?
    B1 H1A . 1.11(8) ?
    B1 H1B . 1.29(8) ?
    B1 H1C . 1.13(9) ?
    B1 H1D . 1.12 ?
    N1 O1 . 1.209(6) ?
    N2 O2 . 1.207(7) ?
    N3 C1 . 1.366(8) ?
    N3 C2 . 1.385(8) ?
    N3 C4 . 1.440(8) ?
    N4 C1 . 1.359(8) ?
    N4 C3 . 1.384(9) ?
    N4 C13 . 1.428(9) ?
    C2 C3 . 1.322(10) ?
    C2 H2 . 0.93 ?
    C3 H3 . 0.93 ?
    C4 C9 . 1.379(10) ?
    C4 C5 . 1.386(10) ?
    C5 C6 . 1.386(11) ?
    C5 C10 . 1.500(11) ?
    C6 C7 . 1.363(13) ?
    C6 H6 . 0.93 ?
    C7 C8 . 1.372(12) ?
    C7 C11 . 1.526(11) ?
    C8 C9 . 1.396(10) ?
    C8 H8 . 0.93 ?
    C9 C12 . 1.512(10) ?
    C10 H10A . 0.96 ?
    C10 H10B . 0.96 ?
    C10 H10C . 0.96 ?
    C11 H11A . 0.96 ?
    C11 H11B . 0.96 ?
    C11 H11C . 0.96 ?
    C12 H12A . 0.96 ?
    C12 H12B . 0.96 ?
    C12 H12C . 0.96 ?
    C13 C14 . 1.386(10) ?
    C13 C18 . 1.389(10) ?
    C14 C15 . 1.380(11) ?
    C14 C19 . 1.512(11) ?
    C15 C16 . 1.375(13) ?
    C15 H15 . 0.93 ?
    C16 C17 . 1.384(13) ?
    C16 C20 . 1.508(13) ?
    C17 C18 . 1.382(11) ?
    C17 H17 . 0.93 ?
    C18 C21 . 1.514(11) ?
    C19 H19A . 0.96 ?
    C19 H19B . 0.96 ?
    C19 H19C . 0.96 ?
    C20 H20A . 0.96 ?
    C20 H20B . 0.96 ?
    C20 H20C . 0.96 ?
    C21 H21A . 0.96 ?
    C21 H21B . 0.96 ?
    C21 H21C . 0.96 ?
    N5 C22 . 1.371(9) ?
    N5 C23 . 1.371(10) ?
    N5 C25 . 1.443(10) ?
    N6 C22 . 1.358(9) ?
    N6 C24 . 1.389(10) ?
    N6 C34 . 1.436(10) ?
    C23 C24 . 1.324(13) ?
    C23 H23 . 0.93 ?
    C24 H24 . 0.93 ?
    C25 C26 . 1.368(11) ?
    C25 C30 . 1.411(9) ?
    C26 C27 . 1.395(12) ?
    C26 C31 . 1.516(10) ?
    C27 C28 . 1.383(11) ?
    C27 H27 . 0.93 ?
    C28 C29 . 1.356(12) ?
    C28 C32 . 1.515(12) ?
    C29 C30 . 1.387(11) ?
    C29 H29 . 0.93 ?
    C30 C33 . 1.492(11) ?
    C31 H31A . 0.96 ?
    C31 H31B . 0.96 ?
    C31 H31C . 0.96 ?
    C32 H32A . 0.96 ?
    C32 H32B . 0.96 ?
    C32 H32C . 0.96 ?
    C33 H33A . 0.96 ?
    C33 H33B . 0.96 ?
    C33 H33C . 0.96 ?
    C34 C39 . 1.387(12) ?
    C34 C35 . 1.394(11) ?
    C35 C36 . 1.377(14) ?
    C35 C40 . 1.496(14) ?
    C36 C37 . 1.387(15) ?
    C36 H36 . 0.93 ?
    C37 C38 . 1.382(14) ?
    C37 C41 . 1.512(15) ?
    C38 C39 . 1.384(13) ?
    C38 H38 . 0.93 ?
    C39 C42 . 1.507(11) ?
    C40 H40A . 0.96 ?
    C40 H40B . 0.96 ?
    C40 H40C . 0.96 ?
    C41 H41A . 0.96 ?
    C41 H41B . 0.96 ?
    C41 H41C . 0.96 ?
    C42 H42A . 0.96 ?
    C42 H42B . 0.96 ?
    C42 H42C . 0.96 ?
loop_
    _geom_angle_atom_site_label_1
    _geom_angle_atom_site_label_2
    _geom_angle_atom_site_label_3
    _geom_angle_site_symmetry_1
    _geom_angle_site_symmetry_3
    _geom_angle
    _geom_angle_publ_flag
    N1 W1 N2 . . 100.4(2) ?
    N1 W1 C1 . . 98.5(2) ?
    N2 W1 C1 . . 96.1(2) ?
    N1 W1 C22 . . 95.6(2) ?
    N2 W1 C22 . . 97.3(3) ?
    C1 W1 C22 . . 158.4(2) ?
    N1 W1 B1 . . 127.9(3) ?
    N2 W1 B1 . . 131.7(3) ?
    C1 W1 B1 . . 78.4(3) ?
    C22 W1 B1 . . 80.0(3) ?
    N1 W1 H1B . . 159(2) ?
    N2 W1 H1B . . 100(2) ?
    C1 W1 H1B . . 80(2) ?
    C22 W1 H1B . . 81(2) ?
    N1 W1 H1D . . 103 ?
    N2 W1 H1D . . 156 ?
    C1 W1 H1D . . 78 ?
    C22 W1 H1D . . 83 ?
    H1B W1 H1D . . 57 ?
    W1 B1 H1A . . 120(4) ?
    H1A B1 H1B . . 110(5) ?
    W1 B1 H1C . . 118(4) ?
    H1A B1 H1C . . 121(6) ?
    H1B B1 H1C . . 112(6) ?
    H1A B1 H1D . . 107 ?
    H1B B1 H1D . . 96 ?
    H1C B1 H1D . . 107 ?
    O1 N1 W1 . . 177.1(5) ?
    O2 N2 W1 . . 176.0(5) ?
    C1 N3 C2 . . 111.2(5) ?
    C1 N3 C4 . . 125.0(5) ?
    C2 N3 C4 . . 123.7(5) ?
    C1 N4 C3 . . 111.3(5) ?
    C1 N4 C13 . . 126.3(5) ?
    C3 N4 C13 . . 122.1(5) ?
    N4 C1 N3 . . 103.3(5) ?
    N4 C1 W1 . . 128.5(5) ?
    N3 C1 W1 . . 127.4(4) ?
    C3 C2 N3 . . 107.0(6) ?
    C3 C2 H2 . . 126.5 ?
    N3 C2 H2 . . 126.5 ?
    C2 C3 N4 . . 107.3(6) ?
    C2 C3 H3 . . 126.4 ?
    N4 C3 H3 . . 126.4 ?
    C9 C4 C5 . . 122.8(6) ?
    C9 C4 N3 . . 118.2(6) ?
    C5 C4 N3 . . 119.0(6) ?
    C6 C5 C4 . . 116.7(7) ?
    C6 C5 C10 . . 120.3(8) ?
    C4 C5 C10 . . 122.9(7) ?
    C7 C6 C5 . . 122.3(8) ?
    C7 C6 H6 . . 118.9 ?
    C5 C6 H6 . . 118.9 ?
    C6 C7 C8 . . 119.5(8) ?
    C6 C7 C11 . . 120.9(9) ?
    C8 C7 C11 . . 119.7(9) ?
    C7 C8 C9 . . 120.8(8) ?
    C7 C8 H8 . . 119.6 ?
    C9 C8 H8 . . 119.6 ?
    C4 C9 C8 . . 117.6(7) ?
    C4 C9 C12 . . 121.2(6) ?
    C8 C9 C12 . . 121.2(7) ?
    C5 C10 H10A . . 109.5 ?
    C5 C10 H10B . . 109.5 ?
    H10A C10 H10B . . 109.5 ?
    C5 C10 H10C . . 109.5 ?
    H10A C10 H10C . . 109.5 ?
    H10B C10 H10C . . 109.5 ?
    C7 C11 H11A . . 109.5 ?
    C7 C11 H11B . . 109.5 ?
    H11A C11 H11B . . 109.5 ?
    C7 C11 H11C . . 109.5 ?
    H11A C11 H11C . . 109.5 ?
    H11B C11 H11C . . 109.5 ?
    C9 C12 H12A . . 109.5 ?
    C9 C12 H12B . . 109.5 ?
    H12A C12 H12B . . 109.5 ?
    C9 C12 H12C . . 109.5 ?
    H12A C12 H12C . . 109.5 ?
    H12B C12 H12C . . 109.5 ?
    C14 C13 C18 . . 121.7(7) ?
    C14 C13 N4 . . 120.0(6) ?
    C18 C13 N4 . . 117.9(6) ?
    C15 C14 C13 . . 117.7(8) ?
    C15 C14 C19 . . 120.3(7) ?
    C13 C14 C19 . . 121.9(7) ?
    C16 C15 C14 . . 122.9(8) ?
    C16 C15 H15 . . 118.6 ?
    C14 C15 H15 . . 118.6 ?
    C15 C16 C17 . . 117.4(8) ?
    C15 C16 C20 . . 122.6(9) ?
    C17 C16 C20 . . 120.0(10) ?
    C18 C17 C16 . . 122.5(8) ?
    C18 C17 H17 . . 118.7 ?
    C16 C17 H17 . . 118.7 ?
    C17 C18 C13 . . 117.7(7) ?
    C17 C18 C21 . . 120.7(7) ?
    C13 C18 C21 . . 121.5(7) ?
    C14 C19 H19A . . 109.5 ?
    C14 C19 H19B . . 109.5 ?
    H19A C19 H19B . . 109.5 ?
    C14 C19 H19C . . 109.5 ?
    H19A C19 H19C . . 109.5 ?
    H19B C19 H19C . . 109.5 ?
    C16 C20 H20A . . 109.5 ?
    C16 C20 H20B . . 109.5 ?
    H20A C20 H20B . . 109.5 ?
    C16 C20 H20C . . 109.5 ?
    H20A C20 H20C . . 109.5 ?
    H20B C20 H20C . . 109.5 ?
    C18 C21 H21A . . 109.5 ?
    C18 C21 H21B . . 109.5 ?
    H21A C21 H21B . . 109.5 ?
    C18 C21 H21C . . 109.5 ?
    H21A C21 H21C . . 109.5 ?
    H21B C21 H21C . . 109.5 ?
    C22 N5 C23 . . 110.5(7) ?
    C22 N5 C25 . . 126.3(6) ?
    C23 N5 C25 . . 122.6(7) ?
    C22 N6 C24 . . 109.7(7) ?
    C22 N6 C34 . . 125.8(6) ?
    C24 N6 C34 . . 124.1(7) ?
    N6 C22 N5 . . 104.6(6) ?
    N6 C22 W1 . . 126.8(5) ?
    N5 C22 W1 . . 128.0(5) ?
    C24 C23 N5 . . 107.3(8) ?
    C24 C23 H23 . . 126.3 ?
    N5 C23 H23 . . 126.3 ?
    C23 C24 N6 . . 107.9(7) ?
    C23 C24 H24 . . 126.1 ?
    N6 C24 H24 . . 126.1 ?
    C26 C25 C30 . . 122.4(7) ?
    C26 C25 N5 . . 119.1(6) ?
    C30 C25 N5 . . 118.2(7) ?
    C25 C26 C27 . . 117.7(7) ?
    C25 C26 C31 . . 122.8(8) ?
    C27 C26 C31 . . 119.5(8) ?
    C28 C27 C26 . . 122.0(8) ?
    C28 C27 H27 . . 119 ?
    C26 C27 H27 . . 119 ?
    C29 C28 C27 . . 118.0(8) ?
    C29 C28 C32 . . 121.4(7) ?
    C27 C28 C32 . . 120.5(8) ?
    C28 C29 C30 . . 123.5(7) ?
    C28 C29 H29 . . 118.2 ?
    C30 C29 H29 . . 118.2 ?
    C29 C30 C25 . . 116.3(7) ?
    C29 C30 C33 . . 122.7(6) ?
    C25 C30 C33 . . 121.0(7) ?
    C26 C31 H31A . . 109.5 ?
    C26 C31 H31B . . 109.5 ?
    H31A C31 H31B . . 109.5 ?
    C26 C31 H31C . . 109.5 ?
    H31A C31 H31C . . 109.5 ?
    H31B C31 H31C . . 109.5 ?
    C28 C32 H32A . . 109.5 ?
    C28 C32 H32B . . 109.5 ?
    H32A C32 H32B . . 109.5 ?
    C28 C32 H32C . . 109.5 ?
    H32A C32 H32C . . 109.5 ?
    H32B C32 H32C . . 109.5 ?
    C30 C33 H33A . . 109.5 ?
    C30 C33 H33B . . 109.5 ?
    H33A C33 H33B . . 109.5 ?
    C30 C33 H33C . . 109.5 ?
    H33A C33 H33C . . 109.5 ?
    H33B C33 H33C . . 109.5 ?
    C39 C34 C35 . . 123.1(8) ?
    C39 C34 N6 . . 117.2(7) ?
    C35 C34 N6 . . 119.6(8) ?
    C36 C35 C34 . . 116.3(9) ?
    C36 C35 C40 . . 120.8(8) ?
    C34 C35 C40 . . 122.9(9) ?
    C35 C36 C37 . . 123.7(9) ?
    C35 C36 H36 . . 118.1 ?
    C37 C36 H36 . . 118.1 ?
    C38 C37 C36 . . 116.6(10) ?
    C38 C37 C41 . . 121.7(12) ?
    C36 C37 C41 . . 121.5(11) ?
    C37 C38 C39 . . 123.3(10) ?
    C37 C38 H38 . . 118.4 ?
    C39 C38 H38 . . 118.4 ?
    C38 C39 C34 . . 116.8(8) ?
    C38 C39 C42 . . 121.0(9) ?
    C34 C39 C42 . . 122.3(9) ?
    C35 C40 H40A . . 109.5 ?
    C35 C40 H40B . . 109.5 ?
    H40A C40 H40B . . 109.5 ?
    C35 C40 H40C . . 109.5 ?
    H40A C40 H40C . . 109.5 ?
    H40B C40 H40C . . 109.5 ?
    C37 C41 H41A . . 109.5 ?
    C37 C41 H41B . . 109.5 ?
    H41A C41 H41B . . 109.5 ?
    C37 C41 H41C . . 109.5 ?
    H41A C41 H41C . . 109.5 ?
    H41B C41 H41C . . 109.5 ?
    C39 C42 H42A . . 109.5 ?
    C39 C42 H42B . . 109.5 ?
    H42A C42 H42B . . 109.5 ?
    C39 C42 H42C . . 109.5 ?
    H42A C42 H42C . . 109.5 ?
    H42B C42 H42C . . 109.5 ?
loop_
    _geom_hbond_atom_site_label_D
    _geom_hbond_atom_site_label_H
    _geom_hbond_atom_site_label_A
    _geom_hbond_site_symmetry_A
    _geom_hbond_distance_DH
    _geom_hbond_distance_HA
    _geom_hbond_distance_DA
    _geom_hbond_angle_DHA
    C2 H2 O1 4 0.93 2.32 3.040(8) 134
