# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2021

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

data_ACN111219
_database_code_depnum_ccdc_archive 'CCDC 2058894'
_audit_update_record             
;
2021-01-26 deposited with the CCDC.	2021-03-16 downloaded from the CCDC.
;
_cell_length_a                   12.04190(2)
_cell_length_b                   20.70460(3)
_cell_length_c                   15.84060(3)
_cell_angle_alpha                90
_cell_angle_beta                 92.842(3)
_cell_angle_gamma                90
_cell_volume                     3944.564(15)

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1 '
_symmetry_space_group_name_Hall  '-P 2yn'
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
-x+1/2,y+1/2,-z+1/2
x+1/2,-y+1/2,z+1/2

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'
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'
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'


_cell_formula_units_Z            4

# Given Formula = C45 H45 B2 N2 P4 W1 
# Dc =      1.59 Fooo =   1892.00 Mu =     31.27 M =    943.23
# Found Formula = C32 H74 B2 N2 P4 W1 
# Dc =      1.37 FOOO =   1696.00 Mu =     31.14 M =    816.32

_chemical_formula_sum            'C32 H74 B2 N2 P4 W1'
_chemical_formula_moiety         'C32 H74 B2 N2 P4 W1'
_chemical_compound_source        .
_chemical_formula_weight         816.32


_cell_measurement_reflns_used    8921
_cell_measurement_theta_min      2.30
_cell_measurement_theta_max      27.86
_cell_measurement_temperature    100

_exptl_crystal_description       platelet
_exptl_crystal_colour            orange
_exptl_crystal_size_min          0.020
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_max          0.100

_exptl_crystal_density_diffrn    1.374
# Non-dispersive F(000): 
_exptl_crystal_F_000             1696
_exptl_absorpt_coefficient_mu    3.114

# Sheldrick geometric approximatio 0.88 0.94 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_absorpt_correction_T_min  0.84
_exptl_absorpt_correction_T_max  0.94
_diffrn_measurement_device_type  'Bruker Kappa Apex2'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_method       'φ & ω scans'

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'Apex2 (Bruker AXS, 2006)'
_computing_cell_refinement       'Apex2 (Bruker AXS, 2006)'
_computing_data_reduction        'Apex2 (Bruker AXS, 2006)'
_computing_structure_solution    'SHELXS 86 (Sheldrick, 1986)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        .

_diffrn_ambient_temperature      100
_diffrn_reflns_number            113933
_diffrn_reflns_av_unetI/netI     0.183
_reflns_number_total             9696
_diffrn_reflns_av_R_equivalents  0.138
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 9696 
# Theoretical number of reflections is about 19539 


_diffrn_reflns_theta_min         1.620
_diffrn_reflns_theta_max         28.260
_diffrn_measured_fraction_theta_max 0.994

_diffrn_reflns_theta_full        27.694
_diffrn_measured_fraction_theta_full 0.997


_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       20
_reflns_limit_h_min              -16
_reflns_limit_h_max              16
_reflns_limit_k_min              0
_reflns_limit_k_max              27
_reflns_limit_l_min              0
_reflns_limit_l_max              21



_atom_sites_solution_primary     direct #heavy,direct,difmap,geom,iterative
# _atom_sites_solution_secondary  difmap
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -4.00
_refine_diff_density_max         4.81


# The current dictionary definitions do not cover the 
# situation where the reflections used for refinement were 
# selected by a user-defined sigma threshold 

# Explicitly named reflections are ALWAYS excluded from R&wR 

# The values actually used during refinement 
# These are labelled "all" for compatibility with PLATON 

_refine_ls_number_restraints     1
_refine_ls_number_parameters     386
_refine_ls_number_reflns         6630
_refine_ls_wR_factor_ref         0.0238
_refine_ls_goodness_of_fit_ref   0.8984
_refine_ls_shift/su_max          0.0024628
_refine_ls_shift/su_mean         0.0000353


# Computed with I/sigma = -10 

_refine_ls_R_factor_all          0.0830
_refine_ls_wR_factor_all         0.0312

# Computed with I/sigma = +2 a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                7249
_refine_ls_R_factor_gt           0.0544
_refine_ls_wR_factor_gt          0.0247


_refine_ls_structure_factor_coef F
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    mixed #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_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: 
 0.503 -0.466 0.312 
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atoms attached to an atom.

# ..._refinement_flags_... 
# . no refinement constraints           S special position constraint on site
# G rigid group refinement of site      R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond)  P partial occupancy constraint


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 0.616910(13) 0.676931(8) 0.261433(9) 0.0101 1.0000 Uani . . . . . .
P2 P 0.69040(9) 0.75781(5) 0.16405(7) 0.0166 1.0000 Uani . . . . . .
P1 P 0.63711(9) 0.77075(5) 0.35734(7) 0.0140 1.0000 Uani . . . . . .
P4 P 0.62902(9) 0.58184(5) 0.17138(7) 0.0132 1.0000 Uani . . . . . .
P3 P 0.65284(10) 0.59445(6) 0.36990(7) 0.0196 1.0000 Uani . . . . . .
N1 N 0.4688(2) 0.67975(19) 0.24595(18) 0.0150 1.0000 Uani . . . . . .
N2 N 0.3592(2) 0.67210(19) 0.22786(19) 0.0161 1.0000 Uani . . . . . .
C41 C 0.6524(4) 0.8442(2) 0.2938(3) 0.0261 1.0000 Uani . . . . . .
C42 C 0.7303(4) 0.8314(2) 0.2214(3) 0.0278 1.0000 Uani . . . . . .
C1 C 0.2732(3) 0.7909(2) 0.2353(3) 0.0211 1.0000 Uani . . . . . .
C14 C 0.7698(4) 0.6049(3) 0.4462(4) 0.0412 1.0000 Uani . . . . . .
C40 C 0.7508(4) 0.7784(2) 0.4371(3) 0.0273 1.0000 Uani . . . . . .
C3 C 0.1824(3) 0.5992(2) 0.2393(3) 0.0182 1.0000 Uani . . . . . .
C21 C 0.8162(4) 0.7464(2) 0.1021(3) 0.0241 1.0000 Uani . . . . . .
C9 C 0.4711(4) 0.6094(2) 0.0406(3) 0.0249 1.0000 Uani . . . . . .
C4 C 0.1689(3) 0.5581(2) 0.1586(3) 0.0190 1.0000 Uani . . . . . .
C36 C 0.5144(4) 0.7884(2) 0.4175(3) 0.0176 1.0000 Uani . . . . . .
C8 C 0.7033(5) 0.5191(3) 0.3179(3) 0.0351 1.0000 Uani . . . . . .
C7 C 0.6466(4) 0.5074(2) 0.2362(3) 0.0249 1.0000 Uani . . . . . .
C5 C 0.5049(3) 0.5596(2) 0.1063(3) 0.0174 1.0000 Uani . . . . . .
C6 C 0.7424(3) 0.5749(2) 0.0992(3) 0.0196 1.0000 Uani . . . . . .
C22 C 0.5874(4) 0.7839(3) 0.0820(3) 0.0345 1.0000 Uani . . . . . .
C2 C 0.2080(4) 0.7729(2) 0.3122(3) 0.0230 1.0000 Uani . . . . . .
C39 C 0.0162(4) 0.5400(2) 0.2961(3) 0.0285 1.0000 Uani . . . . . .
C38 C 0.7504(4) 0.5158(3) 0.0449(3) 0.0303 1.0000 Uani . . . . . .
C37 C 0.1776(4) 0.8320(3) 0.3654(3) 0.0348 1.0000 Uani . . . . . .
B1 B 0.3088(4) 0.6155(2) 0.2568(3) 0.0156 1.0000 Uani . . . . . .
C35 C 0.8055(4) 0.5456(3) 0.5007(3) 0.0432 1.0000 Uani . . . . . .
C34 C 0.0045(4) 0.5004(2) 0.2171(3) 0.0268 1.0000 Uani . . . . . .
C33 C 0.9202(4) 0.7266(3) 0.1532(3) 0.0363 1.0000 Uani . . . . . .
C32 C 0.0486(4) 0.5365(3) 0.1411(3) 0.0262 1.0000 Uani . . . . . .
C31 C 0.1391(4) 0.5595(2) 0.3153(3) 0.0248 1.0000 Uani . . . . . .
C29 C 0.5085(4) 0.8562(2) 0.4558(3) 0.0284 1.0000 Uani . . . . . .
C28 C 0.8667(4) 0.7679(3) 0.4066(3) 0.0346 1.0000 Uani . . . . . .
C12 C 0.5432(5) 0.5653(3) 0.4305(4) 0.0498 1.0000 Uani . . . . . .
C13 C 0.1134(4) 0.8818(3) 0.3117(4) 0.0376 1.0000 Uani . . . . . .
B2 B 0.2981(4) 0.7304(2) 0.1758(3) 0.0173 1.0000 Uani D . . . . .
C16 C 0.4698(7) 0.6127(3) 0.4699(4) 0.0627 1.0000 Uani . . . . . .
C18 C 0.6115(6) 0.8436(4) 0.0306(5) 0.0708 1.0000 Uani . . . . . .
C10 C 0.2077(4) 0.8428(2) 0.1842(3) 0.0284 1.0000 Uani . . . . . .
C11 C 0.1780(4) 0.9011(2) 0.2361(3) 0.0337 1.0000 Uani . . . . . .
H411 H 0.6809 0.8786 0.3302 0.0300 1.0000 Uiso . . . . . .
H412 H 0.5797 0.8580 0.2720 0.0300 1.0000 Uiso . . . . . .
H421 H 0.7258 0.8677 0.1830 0.0296 1.0000 Uiso . . . . . .
H422 H 0.8042 0.8281 0.2440 0.0296 1.0000 Uiso . . . . . .
H11 H 0.3417 0.8087 0.2547 0.0249 1.0000 Uiso . . . . . .
H141 H 0.7477 0.6380 0.4870 0.0429 1.0000 Uiso . . . . . .
H142 H 0.8314 0.6202 0.4193 0.0429 1.0000 Uiso . . . . . .
H401 H 0.7477 0.8200 0.4617 0.0311 1.0000 Uiso . . . . . .
H402 H 0.7396 0.7466 0.4804 0.0311 1.0000 Uiso . . . . . .
H31 H 0.1406 0.6378 0.2329 0.0213 1.0000 Uiso . . . . . .
H211 H 0.8307 0.7862 0.0742 0.0341 1.0000 Uiso . . . . . .
H212 H 0.7996 0.7141 0.0603 0.0341 1.0000 Uiso . . . . . .
H91 H 0.4069 0.5952 0.0085 0.0274 1.0000 Uiso . . . . . .
H92 H 0.4561 0.6495 0.0666 0.0274 1.0000 Uiso . . . . . .
H93 H 0.5303 0.6154 0.0028 0.0274 1.0000 Uiso . . . . . .
H41 H 0.1912 0.5836 0.1121 0.0241 1.0000 Uiso . . . . . .
H42 H 0.2144 0.5211 0.1640 0.0241 1.0000 Uiso . . . . . .
H361 H 0.5129 0.7576 0.4623 0.0242 1.0000 Uiso . . . . . .
H362 H 0.4506 0.7823 0.3805 0.0242 1.0000 Uiso . . . . . .
H81 H 0.7821 0.5228 0.3104 0.0405 1.0000 Uiso . . . . . .
H82 H 0.6936 0.4828 0.3556 0.0405 1.0000 Uiso . . . . . .
H71 H 0.6829 0.4757 0.2058 0.0313 1.0000 Uiso . . . . . .
H72 H 0.5716 0.4912 0.2467 0.0313 1.0000 Uiso . . . . . .
H51 H 0.4454 0.5540 0.1426 0.0215 1.0000 Uiso . . . . . .
H52 H 0.5196 0.5199 0.0788 0.0215 1.0000 Uiso . . . . . .
H61 H 0.8107 0.5789 0.1330 0.0249 1.0000 Uiso . . . . . .
H62 H 0.7372 0.6119 0.0624 0.0249 1.0000 Uiso . . . . . .
H221 H 0.5200 0.7925 0.1083 0.0445 1.0000 Uiso . . . . . .
H222 H 0.5763 0.7487 0.0434 0.0445 1.0000 Uiso . . . . . .
H21 H 0.2500 0.7434 0.3456 0.0299 1.0000 Uiso . . . . . .
H22 H 0.1396 0.7527 0.2922 0.0299 1.0000 Uiso . . . . . .
H391 H -0.0299 0.5769 0.2916 0.0352 1.0000 Uiso . . . . . .
H392 H -0.0073 0.5142 0.3433 0.0352 1.0000 Uiso . . . . . .
H381 H 0.8138 0.5187 0.0104 0.0320 1.0000 Uiso . . . . . .
H382 H 0.7590 0.4782 0.0795 0.0320 1.0000 Uiso . . . . . .
H383 H 0.6856 0.5113 0.0088 0.0320 1.0000 Uiso . . . . . .
H371 H 0.2453 0.8507 0.3894 0.0447 1.0000 Uiso . . . . . .
H372 H 0.1343 0.8181 0.4112 0.0447 1.0000 Uiso . . . . . .
H351 H 0.8659 0.5574 0.5389 0.0495 1.0000 Uiso . . . . . .
H352 H 0.7454 0.5308 0.5314 0.0495 1.0000 Uiso . . . . . .
H353 H 0.8291 0.5130 0.4637 0.0495 1.0000 Uiso . . . . . .
H341 H -0.0706 0.4898 0.2056 0.0308 1.0000 Uiso . . . . . .
H342 H 0.0474 0.4617 0.2246 0.0308 1.0000 Uiso . . . . . .
H331 H 0.9804 0.7215 0.1178 0.0374 1.0000 Uiso . . . . . .
H332 H 0.9381 0.7585 0.1952 0.0374 1.0000 Uiso . . . . . .
H333 H 0.9071 0.6864 0.1813 0.0374 1.0000 Uiso . . . . . .
H321 H 0.0028 0.5738 0.1295 0.0322 1.0000 Uiso . . . . . .
H322 H 0.0442 0.5093 0.0924 0.0322 1.0000 Uiso . . . . . .
H311 H 0.1433 0.5877 0.3643 0.0317 1.0000 Uiso . . . . . .
H312 H 0.1839 0.5237 0.3252 0.0317 1.0000 Uiso . . . . . .
H291 H 0.4416 0.8602 0.4859 0.0370 1.0000 Uiso . . . . . .
H292 H 0.5704 0.8631 0.4944 0.0370 1.0000 Uiso . . . . . .
H293 H 0.5081 0.8878 0.4126 0.0370 1.0000 Uiso . . . . . .
H281 H 0.9215 0.7726 0.4513 0.0382 1.0000 Uiso . . . . . .
H282 H 0.8813 0.7993 0.3635 0.0382 1.0000 Uiso . . . . . .
H283 H 0.8732 0.7259 0.3822 0.0382 1.0000 Uiso . . . . . .
H121 H 0.5754 0.5356 0.4719 0.0540 1.0000 Uiso . . . . . .
H122 H 0.4955 0.5386 0.3921 0.0540 1.0000 Uiso . . . . . .
H131 H 0.1015 0.9191 0.3455 0.0440 1.0000 Uiso . . . . . .
H132 H 0.0442 0.8639 0.2934 0.0440 1.0000 Uiso . . . . . .
H161 H 0.4173 0.5929 0.5021 0.0614 1.0000 Uiso . . . . . .
H162 H 0.5196 0.6384 0.5100 0.0614 1.0000 Uiso . . . . . .
H163 H 0.4397 0.6414 0.4302 0.0614 1.0000 Uiso . . . . . .
H181 H 0.5550 0.8517 -0.0111 0.0716 1.0000 Uiso . . . . . .
H182 H 0.6246 0.8797 0.0654 0.0716 1.0000 Uiso . . . . . .
H183 H 0.6808 0.8359 0.0005 0.0716 1.0000 Uiso . . . . . .
H101 H 0.2530 0.8562 0.1375 0.0355 1.0000 Uiso . . . . . .
H102 H 0.1416 0.8236 0.1582 0.0355 1.0000 Uiso . . . . . .
H111 H 0.2444 0.9228 0.2539 0.0453 1.0000 Uiso . . . . . .
H112 H 0.1333 0.9300 0.2009 0.0453 1.0000 Uiso . . . . . .
H56 H 0.760(5) 0.659(3) 0.264(3) 0.050(18) 1.0000 Uiso . . . . . .
H1 H 0.361(5) 0.579(3) 0.287(4) 0.048(17) 1.0000 Uiso . . . . . .
H143 H 0.335(6) 0.743(4) 0.119(3) 0.08(2) 1.0000 Uiso D . . . . .
H144 H 0.220(4) 0.712(3) 0.144(3) 0.031(14) 1.0000 Uiso . . . . . .

_refine_ls_extinction_method     None
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 . P2 . 2.4703(10) yes
W1 . P1 . 2.4706(11) yes
W1 . P4 . 2.4399(11) yes
W1 . P3 . 2.4459(11) yes
W1 . N1 . 1.789(3) yes
W1 . H56 . 1.76(6) no
P2 . C42 . 1.827(5) yes
P2 . C21 . 1.860(5) yes
P2 . C22 . 1.833(5) yes
P1 . C41 . 1.837(4) yes
P1 . C40 . 1.823(5) yes
P1 . C36 . 1.835(5) yes
P4 . C7 . 1.858(4) yes
P4 . C5 . 1.831(4) yes
P4 . C6 . 1.829(4) yes
P3 . C14 . 1.822(5) yes
P3 . C8 . 1.879(6) yes
P3 . C12 . 1.776(6) yes
N1 . N2 . 1.346(4) yes
N2 . B1 . 1.406(6) yes
N2 . B2 . 1.618(6) yes
C41 . C42 . 1.541(6) yes
C41 . H411 . 0.969 no
C41 . H412 . 0.968 no
C42 . H421 . 0.966 no
C42 . H422 . 0.945 no
C1 . C2 . 1.527(6) yes
C1 . B2 . 1.605(6) yes
C1 . C10 . 1.539(6) yes
C1 . H11 . 0.942 no
C14 . C35 . 1.549(8) yes
C14 . H141 . 0.988 no
C14 . H142 . 0.929 no
C40 . C28 . 1.515(7) yes
C40 . H401 . 0.946 no
C40 . H402 . 0.965 no
C3 . C4 . 1.537(6) yes
C3 . B1 . 1.570(6) yes
C3 . C31 . 1.568(6) yes
C3 . H31 . 0.947 no
C21 . C33 . 1.515(7) yes
C21 . H211 . 0.955 no
C21 . H212 . 0.954 no
C9 . C5 . 1.508(6) yes
C9 . H91 . 0.951 no
C9 . H92 . 0.947 no
C9 . H93 . 0.963 no
C4 . C32 . 1.528(6) yes
C4 . H41 . 0.956 no
C4 . H42 . 0.943 no
C36 . C29 . 1.532(6) yes
C36 . H361 . 0.954 no
C36 . H362 . 0.951 no
C8 . C7 . 1.453(7) yes
C8 . H81 . 0.965 no
C8 . H82 . 0.970 no
C7 . H71 . 0.936 no
C7 . H72 . 0.986 no
C5 . H51 . 0.948 no
C5 . H52 . 0.950 no
C6 . C38 . 1.502(6) yes
C6 . H61 . 0.962 no
C6 . H62 . 0.963 no
C22 . C18 . 1.517(7) yes
C22 . H221 . 0.946 no
C22 . H222 . 0.956 no
C2 . C37 . 1.540(6) yes
C2 . H21 . 0.940 no
C2 . H22 . 0.962 no
C39 . C34 . 1.497(7) yes
C39 . C31 . 1.549(6) yes
C39 . H391 . 0.945 no
C39 . H392 . 0.972 no
C38 . H381 . 0.963 no
C38 . H382 . 0.954 no
C38 . H383 . 0.950 no
C37 . C13 . 1.523(7) yes
C37 . H371 . 0.963 no
C37 . H372 . 0.959 no
B1 . H1 . 1.08(6) no
C35 . H351 . 0.954 no
C35 . H352 . 0.943 no
C35 . H353 . 0.948 no
C34 . C32 . 1.535(7) yes
C34 . H341 . 0.940 no
C34 . H342 . 0.957 no
C33 . H331 . 0.943 no
C33 . H332 . 0.953 no
C33 . H333 . 0.961 no
C32 . H321 . 0.961 no
C32 . H322 . 0.955 no
C31 . H311 . 0.972 no
C31 . H312 . 0.924 no
C29 . H291 . 0.960 no
C29 . H292 . 0.951 no
C29 . H293 . 0.946 no
C28 . H281 . 0.948 no
C28 . H282 . 0.966 no
C28 . H283 . 0.956 no
C12 . C16 . 1.479(9) yes
C12 . H121 . 0.967 no
C12 . H122 . 0.985 no
C13 . C11 . 1.514(8) yes
C13 . H131 . 0.954 no
C13 . H132 . 0.945 no
B2 . H143 . 1.050(10) no
B2 . H144 . 1.11(5) no
C16 . H161 . 0.928 no
C16 . H162 . 1.004 no
C16 . H163 . 0.925 no
C18 . H181 . 0.939 no
C18 . H182 . 0.938 no
C18 . H183 . 0.995 no
C10 . C11 . 1.513(7) yes
C10 . H101 . 0.980 no
C10 . H102 . 0.963 no
C11 . H111 . 0.949 no
C11 . H112 . 0.964 no
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
P2 . W1 . P1 . 79.84(4) yes
P2 . W1 . P4 . 98.53(4) yes
P1 . W1 . P4 . 170.77(4) yes
P2 . W1 . P3 . 148.83(4) yes
P1 . W1 . P3 . 96.22(4) yes
P4 . W1 . P3 . 80.43(4) yes
P2 . W1 . N1 . 106.13(12) yes
P1 . W1 . N1 . 97.22(12) yes
P4 . W1 . N1 . 91.96(12) yes
P3 . W1 . N1 . 105.04(12) yes
P2 . W1 . H56 . 77.0(19) no
P1 . W1 . H56 . 94.8(19) no
P4 . W1 . H56 . 76.0(19) no
P3 . W1 . H56 . 72.5(19) no
N1 . W1 . H56 . 168.0(19) no
W1 . P2 . C42 . 110.42(13) yes
W1 . P2 . C21 . 124.71(15) yes
C42 . P2 . C21 . 99.6(2) yes
W1 . P2 . C22 . 113.04(16) yes
C42 . P2 . C22 . 105.0(2) yes
C21 . P2 . C22 . 101.8(2) yes
W1 . P1 . C41 . 108.87(16) yes
W1 . P1 . C40 . 122.83(16) yes
C41 . P1 . C40 . 102.4(2) yes
W1 . P1 . C36 . 114.76(14) yes
C41 . P1 . C36 . 103.0(2) yes
C40 . P1 . C36 . 102.7(2) yes
W1 . P4 . C7 . 110.75(15) yes
W1 . P4 . C5 . 117.48(13) yes
C7 . P4 . C5 . 99.8(2) yes
W1 . P4 . C6 . 119.76(15) yes
C7 . P4 . C6 . 102.3(2) yes
C5 . P4 . C6 . 104.01(18) yes
W1 . P3 . C14 . 119.15(18) yes
W1 . P3 . C8 . 108.75(16) yes
C14 . P3 . C8 . 97.6(3) yes
W1 . P3 . C12 . 120.41(19) yes
C14 . P3 . C12 . 104.7(3) yes
C8 . P3 . C12 . 102.7(3) yes
W1 . N1 . N2 . 170.3(3) yes
N1 . N2 . B1 . 117.6(3) yes
N1 . N2 . B2 . 115.9(3) yes
B1 . N2 . B2 . 126.5(3) yes
P1 . C41 . C42 . 110.3(3) yes
P1 . C41 . H411 . 109.0 no
C42 . C41 . H411 . 111.0 no
P1 . C41 . H412 . 109.1 no
C42 . C41 . H412 . 110.9 no
H411 . C41 . H412 . 106.4 no
C41 . C42 . P2 . 111.0(3) yes
C41 . C42 . H421 . 108.6 no
P2 . C42 . H421 . 109.3 no
C41 . C42 . H422 . 109.0 no
P2 . C42 . H422 . 110.4 no
H421 . C42 . H422 . 108.6 no
C2 . C1 . B2 . 113.4(4) yes
C2 . C1 . C10 . 108.6(4) yes
B2 . C1 . C10 . 110.0(4) yes
C2 . C1 . H11 . 108.2 no
B2 . C1 . H11 . 108.1 no
C10 . C1 . H11 . 108.4 no
P3 . C14 . C35 . 117.4(4) yes
P3 . C14 . H141 . 107.0 no
C35 . C14 . H141 . 105.1 no
P3 . C14 . H142 . 110.2 no
C35 . C14 . H142 . 108.6 no
H141 . C14 . H142 . 108.0 no
P1 . C40 . C28 . 116.0(3) yes
P1 . C40 . H401 . 108.7 no
C28 . C40 . H401 . 108.5 no
P1 . C40 . H402 . 107.9 no
C28 . C40 . H402 . 107.0 no
H401 . C40 . H402 . 108.5 no
C4 . C3 . B1 . 109.2(3) yes
C4 . C3 . C31 . 108.8(3) yes
B1 . C3 . C31 . 109.5(4) yes
C4 . C3 . H31 . 110.1 no
B1 . C3 . H31 . 110.1 no
C31 . C3 . H31 . 109.2 no
P2 . C21 . C33 . 115.2(3) yes
P2 . C21 . H211 . 107.8 no
C33 . C21 . H211 . 108.3 no
P2 . C21 . H212 . 107.9 no
C33 . C21 . H212 . 108.8 no
H211 . C21 . H212 . 108.7 no
C5 . C9 . H91 . 110.0 no
C5 . C9 . H92 . 110.5 no
H91 . C9 . H92 . 109.6 no
C5 . C9 . H93 . 109.6 no
H91 . C9 . H93 . 108.3 no
H92 . C9 . H93 . 108.7 no
C3 . C4 . C32 . 112.0(3) yes
C3 . C4 . H41 . 108.2 no
C32 . C4 . H41 . 108.7 no
C3 . C4 . H42 . 109.7 no
C32 . C4 . H42 . 108.7 no
H41 . C4 . H42 . 109.5 no
P1 . C36 . C29 . 116.3(3) yes
P1 . C36 . H361 . 107.3 no
C29 . C36 . H361 . 108.3 no
P1 . C36 . H362 . 107.4 no
C29 . C36 . H362 . 108.3 no
H361 . C36 . H362 . 109.0 no
P3 . C8 . C7 . 112.4(4) yes
P3 . C8 . H81 . 109.2 no
C7 . C8 . H81 . 109.0 no
P3 . C8 . H82 . 108.8 no
C7 . C8 . H82 . 110.7 no
H81 . C8 . H82 . 106.5 no
P4 . C7 . C8 . 113.0(3) yes
P4 . C7 . H71 . 109.9 no
C8 . C7 . H71 . 111.4 no
P4 . C7 . H72 . 107.2 no
C8 . C7 . H72 . 107.5 no
H71 . C7 . H72 . 107.7 no
C9 . C5 . P4 . 113.6(3) yes
C9 . C5 . H51 . 108.4 no
P4 . C5 . H51 . 108.1 no
C9 . C5 . H52 . 108.9 no
P4 . C5 . H52 . 108.1 no
H51 . C5 . H52 . 109.7 no
P4 . C6 . C38 . 119.5(3) yes
P4 . C6 . H61 . 106.8 no
C38 . C6 . H61 . 108.0 no
P4 . C6 . H62 . 106.8 no
C38 . C6 . H62 . 107.8 no
H61 . C6 . H62 . 107.4 no
P2 . C22 . C18 . 118.7(4) yes
P2 . C22 . H221 . 108.0 no
C18 . C22 . H221 . 105.8 no
P2 . C22 . H222 . 107.3 no
C18 . C22 . H222 . 107.5 no
H221 . C22 . H222 . 109.2 no
C1 . C2 . C37 . 112.9(4) yes
C1 . C2 . H21 . 108.9 no
C37 . C2 . H21 . 110.1 no
C1 . C2 . H22 . 108.0 no
C37 . C2 . H22 . 107.6 no
H21 . C2 . H22 . 109.3 no
C34 . C39 . C31 . 110.8(4) yes
C34 . C39 . H391 . 110.4 no
C31 . C39 . H391 . 110.9 no
C34 . C39 . H392 . 108.8 no
C31 . C39 . H392 . 107.7 no
H391 . C39 . H392 . 108.0 no
C6 . C38 . H381 . 110.5 no
C6 . C38 . H382 . 110.2 no
H381 . C38 . H382 . 108.0 no
C6 . C38 . H383 . 110.5 no
H381 . C38 . H383 . 108.4 no
H382 . C38 . H383 . 109.1 no
C2 . C37 . C13 . 111.1(4) yes
C2 . C37 . H371 . 108.5 no
C13 . C37 . H371 . 110.0 no
C2 . C37 . H372 . 109.2 no
C13 . C37 . H372 . 110.2 no
H371 . C37 . H372 . 107.7 no
C3 . B1 . N2 . 123.5(4) yes
C3 . B1 . H1 . 117(3) no
N2 . B1 . H1 . 119(3) no
C14 . C35 . H351 . 109.5 no
C14 . C35 . H352 . 110.3 no
H351 . C35 . H352 . 109.7 no
C14 . C35 . H353 . 107.7 no
H351 . C35 . H353 . 109.4 no
H352 . C35 . H353 . 110.3 no
C39 . C34 . C32 . 111.5(4) yes
C39 . C34 . H341 . 109.9 no
C32 . C34 . H341 . 109.1 no
C39 . C34 . H342 . 109.1 no
C32 . C34 . H342 . 107.5 no
H341 . C34 . H342 . 109.7 no
C21 . C33 . H331 . 110.5 no
C21 . C33 . H332 . 109.8 no
H331 . C33 . H332 . 109.8 no
C21 . C33 . H333 . 109.3 no
H331 . C33 . H333 . 109.1 no
H332 . C33 . H333 . 108.3 no
C34 . C32 . C4 . 111.2(4) yes
C34 . C32 . H321 . 108.9 no
C4 . C32 . H321 . 109.3 no
C34 . C32 . H322 . 109.8 no
C4 . C32 . H322 . 109.5 no
H321 . C32 . H322 . 108.2 no
C39 . C31 . C3 . 109.7(4) yes
C39 . C31 . H311 . 108.9 no
C3 . C31 . H311 . 107.0 no
C39 . C31 . H312 . 111.6 no
C3 . C31 . H312 . 109.8 no
H311 . C31 . H312 . 109.8 no
C36 . C29 . H291 . 109.4 no
C36 . C29 . H292 . 110.0 no
H291 . C29 . H292 . 108.5 no
C36 . C29 . H293 . 110.2 no
H291 . C29 . H293 . 109.0 no
H292 . C29 . H293 . 109.7 no
C40 . C28 . H281 . 111.5 no
C40 . C28 . H282 . 109.4 no
H281 . C28 . H282 . 108.3 no
C40 . C28 . H283 . 110.8 no
H281 . C28 . H283 . 109.1 no
H282 . C28 . H283 . 107.6 no
P3 . C12 . C16 . 118.6(5) yes
P3 . C12 . H121 . 107.3 no
C16 . C12 . H121 . 111.4 no
P3 . C12 . H122 . 106.5 no
C16 . C12 . H122 . 107.0 no
H121 . C12 . H122 . 105.3 no
C37 . C13 . C11 . 110.7(4) yes
C37 . C13 . H131 . 108.8 no
C11 . C13 . H131 . 109.1 no
C37 . C13 . H132 . 108.7 no
C11 . C13 . H132 . 109.9 no
H131 . C13 . H132 . 109.5 no
N2 . B2 . C1 . 112.1(3) yes
N2 . B2 . H143 . 115(4) no
C1 . B2 . H143 . 113(4) no
N2 . B2 . H144 . 109(3) no
C1 . B2 . H144 . 111(3) no
H143 . B2 . H144 . 95(5) no
C12 . C16 . H161 . 112.0 no
C12 . C16 . H162 . 105.6 no
H161 . C16 . H162 . 106.7 no
C12 . C16 . H163 . 111.2 no
H161 . C16 . H163 . 113.7 no
H162 . C16 . H163 . 107.0 no
C22 . C18 . H181 . 111.8 no
C22 . C18 . H182 . 111.4 no
H181 . C18 . H182 . 111.5 no
C22 . C18 . H183 . 108.3 no
H181 . C18 . H183 . 106.7 no
H182 . C18 . H183 . 106.7 no
C1 . C10 . C11 . 113.6(4) yes
C1 . C10 . H101 . 107.7 no
C11 . C10 . H101 . 109.8 no
C1 . C10 . H102 . 109.1 no
C11 . C10 . H102 . 110.5 no
H101 . C10 . H102 . 105.9 no
C13 . C11 . C10 . 111.4(4) yes
C13 . C11 . H111 . 110.4 no
C10 . C11 . H111 . 108.8 no
C13 . C11 . H112 . 109.0 no
C10 . C11 . H112 . 108.8 no
H111 . C11 . H112 . 108.4 no



_refine_special_details          
;
?
  Reflections are selected by the following conditions :-
  Minimum value of RATIO        is   3.00
;






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

data_ACN290519
_database_code_depnum_ccdc_archive 'CCDC 2058895'
_audit_update_record             
;
2021-01-26 deposited with the CCDC.	2021-03-16 downloaded from the CCDC.
;
_cell_length_a                   12.6243(9)
_cell_length_b                   15.7892(11)
_cell_length_c                   16.1110(12)
_cell_angle_alpha                91.132(2)
_cell_angle_beta                 91.227(2)
_cell_angle_gamma                92.249(2)
_cell_volume                     3207.5(4)

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1 '
_symmetry_space_group_name_Hall  '-P 1'
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z

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'


_cell_formula_units_Z            2

# Given Formula = C58 H103 B4 N4 O4 P8 W2 
# Dc =      1.64 Fooo =   1598.00 Mu =     38.31 M =   1579.21
# Found Formula = C52 H106 B2 N4 O4 P8 W2 
# Dc =      1.54 FOOO =   1512.00 Mu =     38.26 M =   1488.55

_chemical_formula_sum            'C52 H106 B2 N4 O4 P8 W2'
_chemical_formula_moiety         'C52 H106 B2 N4 O4 P8 W2'
_chemical_compound_source        ?
_chemical_formula_weight         1488.55


_cell_measurement_reflns_used    9779
_cell_measurement_theta_min      2
_cell_measurement_theta_max      30
_cell_measurement_temperature    110

_exptl_crystal_description       platelet
_exptl_crystal_colour            orange
_exptl_crystal_size_min          0.020
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_max          0.120

_exptl_crystal_density_diffrn    1.541
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             1512
_exptl_absorpt_coefficient_mu    3.826

# Sheldrick geometric approximatio 0.74 0.93 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_absorpt_correction_T_min  0.77
_exptl_absorpt_correction_T_max  0.93
_diffrn_measurement_device_type  'Bruker Kappa Apex2'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_method       'φ & ω scans'

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'Apex2 (Bruker AXS, 2006)'
_computing_cell_refinement       'Apex2 (Bruker AXS, 2006)'
_computing_data_reduction        'USER DEFINED DATA REDUCTION'
_computing_structure_solution    'SHELXS 86 (Sheldrick, 1986)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        ?

_diffrn_ambient_temperature      110
_diffrn_reflns_number            86276
_reflns_number_total             18961
_diffrn_reflns_av_R_equivalents  0.061
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 18961 
# Theoretical number of reflections is about 38140 


_diffrn_reflns_theta_min         1.264
_diffrn_reflns_theta_max         30.228
_diffrn_measured_fraction_theta_max 0.993

_diffrn_reflns_theta_full        29.624
_diffrn_measured_fraction_theta_full 0.995


_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_reflns_limit_h_min              -17
_reflns_limit_h_max              17
_reflns_limit_k_min              -22
_reflns_limit_k_max              22
_reflns_limit_l_min              0
_reflns_limit_l_max              22


_atom_sites_solution_primary     direct #heavy,direct,difmap,geom,iterative
# _atom_sites_solution_secondary  difmap
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -1.09
_refine_diff_density_max         1.56


# The current dictionary definitions do not cover the 
# situation where the reflections used for refinement were 
# selected by a user-defined sigma threshold 


# The values actually used during refinement 

_refine_ls_number_reflns         13329
_refine_ls_number_restraints     0
_refine_ls_number_parameters     657
_refine_ls_wR_factor_ref         0.0318
_refine_ls_goodness_of_fit_ref   1.0705
_refine_ls_shift/su_max          0.0025692
_refine_ls_shift/su_mean         0.0000318


# The values computed with all filters except I/sigma 
_refine_ls_R_factor_all          0.0568
_refine_ls_wR_factor_all         0.0596

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                14292
_refine_ls_R_factor_gt           0.0325
_refine_ls_wR_factor_gt          0.0336

# choose from: rm (reference molecule of known chirality), 
# ad (anomolous dispersion - Flack), rmad (rm and ad), 
# syn (from synthesis), unk (unknown) or . (not applicable). 
_chemical_absolute_configuration .


_refine_ls_structure_factor_coef F
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    mixed #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_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 
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atoms attached to an atom.

# ..._refinement_flags_... 
# . no refinement constraints           S special position constraint on site
# G rigid group refinement of site      R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond)  P partial occupancy constraint


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 . . . . . .

_refine_ls_extinction_method     None
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_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_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





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

data_ACN250220
_database_code_depnum_ccdc_archive 'CCDC 2058896'
_audit_update_record             
;
2021-01-26 deposited with the CCDC.	2021-03-16 downloaded from the CCDC.
;
_cell_length_a                   21.15760(4)
_cell_length_b                   19.95340(4)
_cell_length_c                   23.90660(4)
_cell_angle_alpha                90
_cell_angle_beta                 106.795(3)
_cell_angle_gamma                90
_cell_volume                     9662.06(13)

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 2/c 1 '
_symmetry_space_group_name_Hall  '-C 2yc'
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
x+1/2,y+1/2,z
-x+1/2,-y+1/2,-z
-x,y,-z+1/2
x,-y,z+1/2
-x+1/2,y+1/2,-z+1/2
x+1/2,-y+1/2,z+1/2

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'
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'
F 0.0171 0.0103 3.5392 10.2825 2.6412 4.2944 1.5170 0.2615 1.0243 26.1476
0.2776 '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'


_cell_formula_units_Z            4

# Given Formula = C87 H137 B4 F20 N4 P8 W2 
# Dc =      1.57 Fooo =   4620.00 Mu =     25.96 M =   2277.77
# Found Formula = C87 H136 B4 F20 N4 P8 W2 
# Dc =      1.57 FOOO =   4616.00 Mu =     25.96 M =   2276.76

_chemical_formula_sum            'C87 H136 B4 F20 N4 P8 W2'
_chemical_formula_moiety         '2(C40 H64 B2 F10 N2 P4 W), C7 H8'
_chemical_compound_source        .
_chemical_formula_weight         2276.76


_cell_measurement_reflns_used    7059
_cell_measurement_theta_min      2.50
_cell_measurement_theta_max      23.07
_cell_measurement_temperature    110

_exptl_crystal_description       platelet
_exptl_crystal_colour            yellow
_exptl_crystal_size_min          0.020
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_max          0.120

_exptl_crystal_density_diffrn    1.565
# Non-dispersive F(000): 
_exptl_crystal_F_000             4616
_exptl_absorpt_coefficient_mu    2.596

# Sheldrick geometric approximatio 0.83 0.95 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_absorpt_correction_T_min  0.71
_exptl_absorpt_correction_T_max  0.95
_diffrn_measurement_device_type  'Bruker Kappa Apex2'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_method       'φ & ω scans'

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'Apex2 (Bruker AXS, 2006)'
_computing_cell_refinement       'Apex2 (Bruker AXS, 2006)'
_computing_data_reduction        'Apex2 (Bruker AXS, 2006)'
_computing_structure_solution    'SHELXS 86 (Sheldrick, 1986)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        .

_diffrn_ambient_temperature      110
_diffrn_reflns_number            77544
_diffrn_reflns_av_unetI/netI     0.224
_reflns_number_total             8550
_diffrn_reflns_av_R_equivalents  0.166
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 8550 
# Theoretical number of reflections is about 17175 


_diffrn_reflns_theta_min         1.433
_diffrn_reflns_theta_max         25.082
_diffrn_measured_fraction_theta_max 0.995

_diffrn_reflns_theta_full        25.082
_diffrn_measured_fraction_theta_full 0.995


_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_reflns_limit_h_min              -25
_reflns_limit_h_max              24
_reflns_limit_k_min              0
_reflns_limit_k_max              23
_reflns_limit_l_min              0
_reflns_limit_l_max              28


_atom_sites_solution_primary     direct #heavy,direct,difmap,geom,iterative
# _atom_sites_solution_secondary  difmap
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -1.88
_refine_diff_density_max         1.31


# The current dictionary definitions do not cover the 
# situation where the reflections used for refinement were 
# selected by a user-defined sigma threshold 

# Explicitly named reflections are ALWAYS excluded from R&wR 

# The values actually used during refinement 
# These are labelled "all" for compatibility with PLATON 

_refine_ls_number_restraints     14
_refine_ls_number_parameters     570
_refine_ls_number_reflns         4240
_refine_ls_wR_factor_ref         0.0399
_refine_ls_goodness_of_fit_ref   0.9265
_refine_ls_shift/su_max          0.0020924
_refine_ls_shift/su_mean         0.0000351


# Computed with I/sigma = -10 

_refine_ls_R_factor_all          0.1245
_refine_ls_wR_factor_all         0.1072

# Computed with I/sigma = +2 a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                4786
_refine_ls_R_factor_gt           0.0472
_refine_ls_wR_factor_gt          0.0431


_refine_ls_structure_factor_coef F
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    mixed #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_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: 
 0.524 0.239 0.332 
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atoms attached to an atom.

# ..._refinement_flags_... 
# . no refinement constraints           S special position constraint on site
# G rigid group refinement of site      R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond)  P partial occupancy constraint


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 0.778018(14) 0.50163(2) 0.808801(11) 0.0210 1.0000 Uani . . . . . .
P2 P 0.71309(12) 0.58792(11) 0.83913(9) 0.0243 1.0000 Uani . . . . . .
P3 P 0.73514(12) 0.40127(12) 0.84751(9) 0.0243 1.0000 Uani . . . . . .
P4 P 0.85438(11) 0.59646(11) 0.82201(10) 0.0267 1.0000 Uani . . . . . .
P5 P 0.85503(11) 0.41390(11) 0.79725(10) 0.0242 1.0000 Uani . . . . . .
F10 F 0.6786(2) 0.6008(2) 0.51490(18) 0.0338 1.0000 Uani . . . . . .
F7 F 0.6205(2) 0.6602(2) 0.68575(19) 0.0329 1.0000 Uani . . . . . .
F8 F 0.5270(2) 0.7403(2) 0.6225(2) 0.0357 1.0000 Uani . . . . . .
F9 F 0.5108(3) 0.7564(3) 0.5055(2) 0.0451 1.0000 Uani . . . . . .
F5 F 0.7509(3) 0.4506(3) 0.5994(2) 0.0339 1.0000 Uani . . . . . .
F4 F 0.5895(2) 0.6853(3) 0.45404(19) 0.0387 1.0000 Uani . . . . . .
F3 F 0.9022(2) 0.6615(3) 0.5752(2) 0.0390 1.0000 Uani . . . . . .
F2 F 0.8474(3) 0.4328(3) 0.5510(2) 0.0385 1.0000 Uani . . . . . .
F1 F 0.8058(2) 0.6806(2) 0.6246(2) 0.0347 1.0000 Uani . . . . . .
F6 F 0.9235(2) 0.5379(3) 0.5363(2) 0.0424 1.0000 Uani . . . . . .
C1 C 0.5971(4) 0.6777(4) 0.5118(3) 0.0264 1.0000 Uani . . . . . .
N2 N 0.6930(3) 0.5221(3) 0.6774(3) 0.0213 1.0000 Uani . . . . . .
C7 C 0.9437(4) 0.4118(4) 0.8342(4) 0.0304 1.0000 Uani . . . . . .
H71 H 0.9622 0.3697 0.8227 0.0357 1.0000 Uiso . . . . . .
H72 H 0.9649 0.4497 0.8208 0.0357 1.0000 Uiso . . . . . .
C44 C 0.6243(4) 0.5860(5) 0.8056(4) 0.0357 1.0000 Uani . . . . . .
H441 H 0.6153 0.5823 0.7621 0.0372 1.0000 Uiso . . . . . .
H442 H 0.6062 0.5443 0.8180 0.0372 1.0000 Uiso . . . . . .
N1 N 0.7307(3) 0.5101(3) 0.7342(3) 0.0199 1.0000 Uani . . . . . .
C42 C 0.8659(4) 0.6088(5) 0.5824(3) 0.0295 1.0000 Uani . . . . . .
C41 C 0.7733(4) 0.5659(4) 0.6165(3) 0.0243 1.0000 Uani . . . . . .
C40 C 0.5655(4) 0.7063(4) 0.5975(3) 0.0264 1.0000 Uani . . . . . .
C39 C 0.8752(5) 0.5471(4) 0.5622(4) 0.0300 1.0000 Uani . . . . . .
C8 C 0.7869(3) 0.5046(5) 0.5952(3) 0.0166 1.0000 Uani . . . . . .
C38 C 0.6145(5) 0.3261(5) 0.8260(4) 0.0366 1.0000 Uani . . . . . .
H381 H 0.6170 0.3153 0.7868 0.0530 1.0000 Uiso . . . . . .
H382 H 0.5680 0.3288 0.8255 0.0530 1.0000 Uiso . . . . . .
H383 H 0.6365 0.2910 0.8534 0.0530 1.0000 Uiso . . . . . .
C37 C 0.6566(4) 0.6264(4) 0.6049(3) 0.0226 1.0000 Uani . . . . . .
C36 C 0.7799(4) 0.3812(4) 0.9243(3) 0.0266 1.0000 Uani . . . . . .
H361 H 0.8281 0.3854 0.9289 0.0356 1.0000 Uiso . . . . . .
H362 H 0.7687 0.4156 0.9497 0.0356 1.0000 Uiso . . . . . .
C35 C 0.5851(5) 0.6460(5) 0.8185(4) 0.0420 1.0000 Uani . . . . . .
H351 H 0.5945 0.6521 0.8606 0.0675 1.0000 Uiso . . . . . .
H352 H 0.5370 0.6382 0.8014 0.0675 1.0000 Uiso . . . . . .
H353 H 0.5970 0.6868 0.8009 0.0675 1.0000 Uiso . . . . . .
C34 C 0.6440(4) 0.6357(4) 0.5447(3) 0.0271 1.0000 Uani . . . . . .
C33 C 0.8147(4) 0.6173(4) 0.6082(3) 0.0316 1.0000 Uani . . . . . .
C32 C 0.5565(4) 0.7147(4) 0.5366(4) 0.0339 1.0000 Uani . . . . . .
C31 C 0.8375(4) 0.4946(6) 0.5696(3) 0.0308 1.0000 Uani . . . . . .
C30 C 0.5958(4) 0.4787(4) 0.5868(3) 0.0245 1.0000 Uani . . . . . .
H30 H 0.6144 0.5106 0.5632 0.0321 1.0000 Uiso . . . . . .
C29 C 0.5259(4) 0.5026(6) 0.5879(4) 0.0360 1.0000 Uani . . . . . .
H291 H 0.5292 0.5505 0.6002 0.0442 1.0000 Uiso . . . . . .
H292 H 0.4954 0.5000 0.5484 0.0442 1.0000 Uiso . . . . . .
C28 C 0.6154(4) 0.6631(4) 0.6274(4) 0.0257 1.0000 Uani . . . . . .
C27 C 0.8856(4) 0.6193(6) 0.7602(4) 0.0430 1.0000 Uani . . . . . .
H271 H 0.9132 0.5807 0.7554 0.0548 1.0000 Uiso . . . . . .
H272 H 0.8466 0.6196 0.7257 0.0548 1.0000 Uiso . . . . . .
C26 C 0.9271(4) 0.5987(5) 0.9447(4) 0.0404 1.0000 Uani . . . . . .
H261 H 0.9058 0.6375 0.9531 0.0638 1.0000 Uiso . . . . . .
H262 H 0.9709 0.5922 0.9728 0.0638 1.0000 Uiso . . . . . .
H263 H 0.8999 0.5576 0.9495 0.0638 1.0000 Uiso . . . . . .
C25 C 0.6144(4) 0.4230(5) 0.6882(3) 0.0304 1.0000 Uani . . . . . .
H25 H 0.6433 0.4230 0.7297 0.0355 1.0000 Uiso . . . . . .
C24 C 0.8135(5) 0.6748(4) 0.8358(4) 0.0371 1.0000 Uani . . . . . .
H241 H 0.8288 0.6864 0.8779 0.0442 1.0000 Uiso . . . . . .
H242 H 0.8271 0.7130 0.8143 0.0442 1.0000 Uiso . . . . . .
C23 C 0.9601(5) 0.4131(5) 0.9012(4) 0.0413 1.0000 Uani . . . . . .
H231 H 0.9386 0.4522 0.9128 0.0610 1.0000 Uiso . . . . . .
H232 H 1.0085 0.4180 0.9180 0.0610 1.0000 Uiso . . . . . .
H233 H 0.9455 0.3723 0.9153 0.0610 1.0000 Uiso . . . . . .
C22 C 0.6153(5) 0.3534(5) 0.6607(5) 0.0404 1.0000 Uani . . . . . .
H221 H 0.6627 0.3393 0.6676 0.0509 1.0000 Uiso . . . . . .
H222 H 0.5957 0.3198 0.6820 0.0509 1.0000 Uiso . . . . . .
C21 C 0.6888(5) 0.5509(5) 0.9450(4) 0.0346 1.0000 Uani . . . . . .
H211 H 0.6420 0.5478 0.9251 0.0537 1.0000 Uiso . . . . . .
H212 H 0.6959 0.5606 0.9866 0.0537 1.0000 Uiso . . . . . .
H213 H 0.7090 0.5053 0.9428 0.0537 1.0000 Uiso . . . . . .
B2 B 0.6406(4) 0.4775(4) 0.6532(4) 0.0209 1.0000 Uani . . . . . .
C50 C 0.5441(4) 0.4456(5) 0.6878(4) 0.0362 1.0000 Uani . . . . . .
H502 H 0.5241 0.4114 0.7070 0.0496 1.0000 Uiso . . . . . .
H501 H 0.5487 0.4873 0.7131 0.0496 1.0000 Uiso . . . . . .
C20 C 0.8503(5) 0.4054(5) 0.7192(4) 0.0396 1.0000 Uani . . . . . .
H201 H 0.8038 0.3936 0.6976 0.0511 1.0000 Uiso . . . . . .
H202 H 0.8589 0.4500 0.7048 0.0511 1.0000 Uiso . . . . . .
C10 C 0.7227(4) 0.6026(4) 0.9167(4) 0.0307 1.0000 Uani . . . . . .
H103 H 0.7710 0.6043 0.9379 0.0407 1.0000 Uiso . . . . . .
H102 H 0.7045 0.6475 0.9212 0.0407 1.0000 Uiso . . . . . .
C11 C 0.7383(5) 0.6693(5) 0.8161(4) 0.0317 1.0000 Uani . . . . . .
H111 H 0.7215 0.6734 0.7728 0.0392 1.0000 Uiso . . . . . .
H112 H 0.7185 0.7063 0.8332 0.0392 1.0000 Uiso . . . . . .
C12 C 0.7540(4) 0.3278(4) 0.8079(3) 0.0230 1.0000 Uani . . . . . .
H121 H 0.7427 0.2857 0.8249 0.0295 1.0000 Uiso . . . . . .
H122 H 0.7284 0.3294 0.7661 0.0295 1.0000 Uiso . . . . . .
C13 C 0.5801(6) 0.3506(5) 0.5975(5) 0.0508 1.0000 Uani . . . . . .
H131 H 0.5923 0.3077 0.5811 0.0637 1.0000 Uiso . . . . . .
H132 H 0.5323 0.3487 0.5922 0.0637 1.0000 Uiso . . . . . .
C14 C 0.5936(4) 0.4067(4) 0.5613(3) 0.0298 1.0000 Uani . . . . . .
H141 H 0.5596 0.4064 0.5227 0.0343 1.0000 Uiso . . . . . .
H142 H 0.6368 0.3985 0.5535 0.0343 1.0000 Uiso . . . . . .
C15 C 0.6475(4) 0.3929(4) 0.8450(4) 0.0302 1.0000 Uani . . . . . .
H151 H 0.6445 0.4026 0.8848 0.0359 1.0000 Uiso . . . . . .
H152 H 0.6225 0.4279 0.8188 0.0359 1.0000 Uiso . . . . . .
C16 C 0.9321(4) 0.5986(5) 0.8813(4) 0.0334 1.0000 Uani . . . . . .
H161 H 0.9595 0.5596 0.8758 0.0411 1.0000 Uiso . . . . . .
H162 H 0.9566 0.6395 0.8766 0.0411 1.0000 Uiso . . . . . .
C17 C 0.8952(6) 0.3548(6) 0.7032(4) 0.0562 1.0000 Uani . . . . . .
H171 H 0.9406 0.3637 0.7266 0.0892 1.0000 Uiso . . . . . .
H172 H 0.8916 0.3590 0.6617 0.0892 1.0000 Uiso . . . . . .
H173 H 0.8822 0.3097 0.7115 0.0892 1.0000 Uiso . . . . . .
C18 C 0.8285(4) 0.3287(4) 0.8142(4) 0.0301 1.0000 Uani . . . . . .
H181 H 0.8384 0.2959 0.7872 0.0370 1.0000 Uiso . . . . . .
H182 H 0.8533 0.3167 0.8545 0.0370 1.0000 Uiso . . . . . .
C19 C 0.7668(4) 0.3122(4) 0.9452(3) 0.0321 1.0000 Uani . . . . . .
H191 H 0.7193 0.3074 0.9410 0.0482 1.0000 Uiso . . . . . .
H192 H 0.7917 0.3067 0.9864 0.0482 1.0000 Uiso . . . . . .
H193 H 0.7801 0.2776 0.9218 0.0482 1.0000 Uiso . . . . . .
B1 B 0.7166(4) 0.5843(5) 0.6489(4) 0.0243 1.0000 Uani . . . . . .
C511 C 0.4962(6) 0.4621(6) 0.6300(6) 0.0385 0.7200 Uani . U . . . .
H511 H 0.4591 0.4888 0.6368 0.0453 0.7200 Uiso . . . . . .
H512 H 0.4777 0.4201 0.6110 0.0453 0.7200 Uiso . . . . . .
C512 C 0.5189(15) 0.5096(16) 0.6468(15) 0.0385 0.2800 Uani . U . . . .
H513 H 0.4689 0.5182 0.6399 0.0453 0.2800 Uiso . . . . . .
H514 H 0.5403 0.5535 0.6628 0.0453 0.2800 Uiso . . . . . .
C62 C 0.9214(10) 0.6764(11) 0.7575(9) 0.0504 0.5100 Uani . U . . . .
H621 H 0.8986 0.7161 0.7678 0.0761 0.5100 Uiso . . . . . .
H622 H 0.9271 0.6825 0.7193 0.0761 0.5100 Uiso . . . . . .
H623 H 0.9658 0.6740 0.7872 0.0761 0.5100 Uiso . . . . . .
C61 C 0.9309(10) 0.5786(11) 0.7418(9) 0.0503 0.4900 Uani . U . . . .
H611 H 0.9676 0.5630 0.7765 0.0761 0.4900 Uiso . . . . . .
H612 H 0.9466 0.5968 0.7131 0.0761 0.4900 Uiso . . . . . .
H613 H 0.9069 0.5333 0.7261 0.0761 0.4900 Uiso . . . . . .
C100 C 0.7783(8) 0.7775(9) 0.9678(7) 0.090(4) 1.0000 Uiso . U . . . .
C101 C 0.7210(11) 0.7926(11) 0.9423(9) 0.126(6) 1.0000 Uiso . U . . . .
C102 C 0.8091(9) 0.7419(10) 1.0146(8) 0.109(5) 1.0000 Uiso . U . . . .
C103 C 0.8645(10) 0.7283(10) 1.0456(8) 0.043(5) 0.5000 Uiso . U . . . .
H17 H 0.8224 0.4990 0.8861 0.0073 1.0000 Uiso . . . . . .
H11 H 0.737(3) 0.625(4) 0.685(3) 0.018(19) 1.0000 Uiso . . . . . .
H1031 H 0.8642 0.6970 1.0753 0.0466 0.5000 Uiso . . . . . .
H1032 H 0.8889 0.7671 1.0629 0.0466 0.5000 Uiso . . . . . .
H1033 H 0.8913 0.7072 1.0221 0.0466 0.5000 Uiso . . . . . .
H1001 H 0.8093 0.7956 0.9500 0.1064 1.0000 Uiso . . . . . .
H1012 H 0.7119 0.8182 0.9074 0.1507 1.0000 Uiso . . . . . .
H1021 H 0.8557 0.7381 1.0227 0.1257 0.5000 Uiso . . . . . .

_refine_ls_extinction_method     None

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 . P2 . 2.440(2) yes
W1 . P3 . 2.485(2) yes
W1 . P4 . 2.449(2) yes
W1 . P5 . 2.461(2) yes
W1 . N1 . 1.784(6) yes
W1 . H17 . 1.815 no
P2 . C44 . 1.817(9) yes
P2 . C10 . 1.829(8) yes
P2 . C11 . 1.843(10) yes
P3 . C36 . 1.850(8) yes
P3 . C12 . 1.851(8) yes
P3 . C15 . 1.846(9) yes
P4 . C27 . 1.842(9) yes
P4 . C24 . 1.862(10) yes
P4 . C16 . 1.835(9) yes
P5 . C7 . 1.829(9) yes
P5 . C20 . 1.848(9) yes
P5 . C18 . 1.870(9) yes
F10 . C34 . 1.353(9) yes
F7 . C28 . 1.370(9) yes
F8 . C40 . 1.327(9) yes
F9 . C32 . 1.329(9) yes
F5 . C8 . 1.341(9) yes
F4 . C1 . 1.352(9) yes
F3 . C42 . 1.343(10) yes
F2 . C31 . 1.348(12) yes
F1 . C33 . 1.351(9) yes
F6 . C39 . 1.352(10) yes
C1 . C34 . 1.362(11) yes
C1 . C32 . 1.388(12) yes
N2 . N1 . 1.382(8) yes
N2 . B2 . 1.409(11) yes
N2 . B1 . 1.565(10) yes
C7 . H71 . 0.998 no
C7 . H72 . 0.980 no
C7 . C23 . 1.539(12) yes
C44 . H441 . 1.003 no
C44 . H442 . 0.998 no
C44 . C35 . 1.537(13) yes
C42 . C39 . 1.359(12) yes
C42 . C33 . 1.402(12) yes
C41 . C8 . 1.385(12) yes
C41 . C33 . 1.399(12) yes
C41 . B1 . 1.647(12) yes
C40 . C32 . 1.423(12) yes
C40 . C28 . 1.391(11) yes
C39 . C31 . 1.358(13) yes
C8 . C31 . 1.392(10) yes
C38 . H381 . 0.978 no
C38 . H382 . 0.983 no
C38 . H383 . 0.980 no
C38 . C15 . 1.513(12) yes
C37 . C34 . 1.400(10) yes
C37 . C28 . 1.361(11) yes
C37 . B1 . 1.628(12) yes
C36 . H361 . 0.997 no
C36 . H362 . 0.988 no
C36 . C19 . 1.518(11) yes
C35 . H351 . 0.974 no
C35 . H352 . 0.993 no
C35 . H353 . 0.983 no
C30 . H30 . 1.004 no
C30 . C29 . 1.562(11) yes
C30 . B2 . 1.598(11) yes
C30 . C14 . 1.555(11) yes
C29 . H291 . 0.996 no
C29 . H292 . 0.979 no
C29 . C511 . 1.557(17) yes
C29 . C512 . 1.46(3) yes
C27 . H271 . 0.993 no
C27 . H272 . 0.983 no
C27 . C62 . 1.38(2) yes
C27 . C61 . 1.42(2) yes
H271 . C61 . 0.563 no
C26 . H261 . 0.947 no
C26 . H262 . 0.983 no
C26 . H263 . 1.027 no
C26 . C16 . 1.548(12) yes
C25 . H25 . 1.003 no
C25 . C22 . 1.538(13) yes
C25 . B2 . 1.566(12) yes
C25 . C50 . 1.552(12) yes
C24 . H241 . 0.992 no
C24 . H242 . 1.006 no
C24 . C11 . 1.527(13) yes
C23 . H231 . 0.982 no
C23 . H232 . 0.989 no
C23 . H233 . 0.965 no
C22 . H221 . 1.008 no
C22 . H222 . 1.001 no
C22 . C13 . 1.480(15) yes
C21 . H211 . 0.970 no
C21 . H212 . 0.982 no
C21 . H213 . 1.012 no
C21 . C10 . 1.523(12) yes
C50 . H502 . 0.983 no
C50 . H501 . 1.017 no
C50 . C511 . 1.496(16) yes
C50 . C512 . 1.60(4) yes
C20 . H201 . 0.999 no
C20 . H202 . 0.990 no
C20 . C17 . 1.509(14) yes
C10 . H103 . 1.002 no
C10 . H102 . 0.992 no
C11 . H111 . 0.996 no
C11 . H112 . 0.993 no
C12 . H121 . 0.991 no
C12 . H122 . 0.989 no
C12 . C18 . 1.541(13) yes
C13 . H131 . 1.004 no
C13 . H132 . 0.984 no
C13 . C14 . 1.493(13) yes
C14 . H141 . 0.992 no
C14 . H142 . 0.998 no
C15 . H151 . 0.991 no
C15 . H152 . 0.984 no
C16 . H161 . 1.002 no
C16 . H162 . 0.991 no
C17 . H171 . 0.978 no
C17 . H172 . 0.976 no
C17 . H173 . 0.979 no
C18 . H181 . 0.983 no
C18 . H182 . 0.985 no
C19 . H191 . 0.984 no
C19 . H192 . 0.979 no
C19 . H193 . 0.980 no
B1 . H11 . 1.18(7) no
C511 . H511 . 1.002 no
C511 . H512 . 0.979 no
C511 . C512 . 1.09(3) yes
H511 . C512 . 1.288 no
H511 . H513 . 0.620 no
C512 . H513 . 1.038 no
C512 . H514 . 1.010 no
C62 . H621 . 0.996 no
C62 . H622 . 0.962 no
C62 . H623 . 1.002 no
C61 . H611 . 1.008 no
C61 . H612 . 0.920 no
C61 . H613 . 1.051 no
C100 . C101 . 1.23(2) yes
C100 . C102 . 1.33(2) yes
C100 . H1001 . 0.950 no
C101 . C102 4_667 1.52(3) yes
C101 . H1012 . 0.949 no
C102 . C103 . 1.22(2) yes
C102 . H1021 . 0.952 no
C103 . H1031 . 0.946 no
C103 . H1032 . 0.956 no
C103 . H1033 . 0.999 no
C103 . H1021 . 0.562 no
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
P2 . W1 . P3 . 99.24(8) yes
P2 . W1 . P4 . 79.84(8) yes
P3 . W1 . P4 . 150.81(7) yes
P2 . W1 . P5 . 169.50(7) yes
P3 . W1 . P5 . 78.07(8) yes
P4 . W1 . P5 . 97.50(7) yes
P2 . W1 . N1 . 91.7(2) yes
P3 . W1 . N1 . 106.8(2) yes
P4 . W1 . N1 . 102.4(2) yes
P5 . W1 . N1 . 98.8(2) yes
P2 . W1 . H17 . 83.6 no
P3 . W1 . H17 . 74.6 no
P4 . W1 . H17 . 76.3 no
P5 . W1 . H17 . 85.9 no
N1 . W1 . H17 . 175.2 no
W1 . P2 . C44 . 116.9(3) yes
W1 . P2 . C10 . 120.5(3) yes
C44 . P2 . C10 . 104.4(4) yes
W1 . P2 . C11 . 107.3(3) yes
C44 . P2 . C11 . 103.8(4) yes
C10 . P2 . C11 . 101.8(4) yes
W1 . P3 . C36 . 114.0(3) yes
W1 . P3 . C12 . 107.0(3) yes
C36 . P3 . C12 . 102.3(4) yes
W1 . P3 . C15 . 122.2(3) yes
C36 . P3 . C15 . 103.5(4) yes
C12 . P3 . C15 . 106.0(4) yes
W1 . P4 . C27 . 117.6(3) yes
W1 . P4 . C24 . 110.4(3) yes
C27 . P4 . C24 . 103.2(5) yes
W1 . P4 . C16 . 121.9(3) yes
C27 . P4 . C16 . 99.5(4) yes
C24 . P4 . C16 . 101.6(4) yes
W1 . P5 . C7 . 125.6(3) yes
W1 . P5 . C20 . 109.6(3) yes
C7 . P5 . C20 . 103.5(4) yes
W1 . P5 . C18 . 111.9(3) yes
C7 . P5 . C18 . 101.8(4) yes
C20 . P5 . C18 . 101.7(4) yes
F4 . C1 . C34 . 120.6(7) yes
F4 . C1 . C32 . 118.1(7) yes
C34 . C1 . C32 . 121.3(7) yes
N1 . N2 . B2 . 117.0(6) yes
N1 . N2 . B1 . 113.6(6) yes
B2 . N2 . B1 . 129.4(6) yes
P5 . C7 . H71 . 108.4 no
P5 . C7 . H72 . 109.1 no
H71 . C7 . H72 . 107.9 no
P5 . C7 . C23 . 113.2(6) yes
H71 . C7 . C23 . 108.3 no
H72 . C7 . C23 . 109.9 no
P2 . C44 . H441 . 108.7 no
P2 . C44 . H442 . 108.9 no
H441 . C44 . H442 . 105.8 no
P2 . C44 . C35 . 116.4(7) yes
H441 . C44 . C35 . 108.3 no
H442 . C44 . C35 . 108.2 no
N2 . N1 . W1 . 175.2(5) yes
F3 . C42 . C39 . 121.1(7) yes
F3 . C42 . C33 . 120.4(8) yes
C39 . C42 . C33 . 118.4(8) yes
C8 . C41 . C33 . 113.0(7) yes
C8 . C41 . B1 . 128.8(7) yes
C33 . C41 . B1 . 118.3(7) yes
F8 . C40 . C32 . 118.8(7) yes
F8 . C40 . C28 . 124.0(7) yes
C32 . C40 . C28 . 117.2(7) yes
F6 . C39 . C42 . 119.5(8) yes
F6 . C39 . C31 . 120.4(8) yes
C42 . C39 . C31 . 120.1(8) yes
C41 . C8 . F5 . 119.9(6) yes
C41 . C8 . C31 . 123.7(8) yes
F5 . C8 . C31 . 116.3(8) yes
H381 . C38 . H382 . 109.4 no
H381 . C38 . H383 . 109.6 no
H382 . C38 . H383 . 109.2 no
H381 . C38 . C15 . 109.5 no
H382 . C38 . C15 . 109.2 no
H383 . C38 . C15 . 109.9 no
C34 . C37 . C28 . 112.4(7) yes
C34 . C37 . B1 . 127.8(7) yes
C28 . C37 . B1 . 119.5(7) yes
P3 . C36 . H361 . 107.7 no
P3 . C36 . H362 . 108.4 no
H361 . C36 . H362 . 107.0 no
P3 . C36 . C19 . 115.7(5) yes
H361 . C36 . C19 . 108.5 no
H362 . C36 . C19 . 109.2 no
C44 . C35 . H351 . 110.1 no
C44 . C35 . H352 . 110.2 no
H351 . C35 . H352 . 108.9 no
C44 . C35 . H353 . 109.8 no
H351 . C35 . H353 . 109.7 no
H352 . C35 . H353 . 108.2 no
C37 . C34 . F10 . 120.1(7) yes
C37 . C34 . C1 . 124.4(8) yes
F10 . C34 . C1 . 115.4(7) yes
C42 . C33 . C41 . 124.6(8) yes
C42 . C33 . F1 . 115.5(7) yes
C41 . C33 . F1 . 119.9(7) yes
C40 . C32 . C1 . 117.2(7) yes
C40 . C32 . F9 . 120.5(8) yes
C1 . C32 . F9 . 122.4(8) yes
C8 . C31 . F2 . 119.3(9) yes
C8 . C31 . C39 . 120.1(10) yes
F2 . C31 . C39 . 120.6(7) yes
H30 . C30 . C29 . 110.0 no
H30 . C30 . B2 . 110.6 no
C29 . C30 . B2 . 106.2(6) yes
H30 . C30 . C14 . 109.8 no
C29 . C30 . C14 . 111.6(7) yes
B2 . C30 . C14 . 108.6(6) yes
C30 . C29 . H291 . 108.2 no
C30 . C29 . H292 . 109.3 no
H291 . C29 . H292 . 107.9 no
C30 . C29 . C511 . 114.4(8) yes
H291 . C29 . C511 . 108.3 no
H292 . C29 . C511 . 108.5 no
C30 . C29 . C512 . 113.9(13) yes
H291 . C29 . C512 . 69.1 no
H292 . C29 . C512 . 135.3 no
C511 . C29 . C512 . 42.0(13) yes
F7 . C28 . C40 . 112.0(7) yes
F7 . C28 . C37 . 120.5(7) yes
C40 . C28 . C37 . 127.5(8) yes
P4 . C27 . H271 . 105.0 no
P4 . C27 . H272 . 105.4 no
H271 . C27 . H272 . 106.7 no
P4 . C27 . C62 . 124.8(11) yes
H271 . C27 . C62 . 106.6 no
H272 . C27 . C62 . 107.1 no
P4 . C27 . C61 . 122.5(10) yes
H271 . C27 . C61 . 17.9 no
H272 . C27 . C61 . 102.9 no
C62 . C27 . C61 . 91.7(14) yes
C27 . H271 . C61 . 129.3 no
H261 . C26 . H262 . 111.9 no
H261 . C26 . H263 . 108.2 no
H262 . C26 . H263 . 105.5 no
H261 . C26 . C16 . 112.3 no
H262 . C26 . C16 . 110.6 no
H263 . C26 . C16 . 107.9 no
H25 . C25 . C22 . 110.0 no
H25 . C25 . B2 . 108.7 no
C22 . C25 . B2 . 110.5(7) yes
H25 . C25 . C50 . 108.3 no
C22 . C25 . C50 . 112.9(7) yes
B2 . C25 . C50 . 106.3(7) yes
P4 . C24 . H241 . 110.1 no
P4 . C24 . H242 . 109.2 no
H241 . C24 . H242 . 106.6 no
P4 . C24 . C11 . 112.4(6) yes
H241 . C24 . C11 . 109.5 no
H242 . C24 . C11 . 108.8 no
C7 . C23 . H231 . 108.8 no
C7 . C23 . H232 . 108.6 no
H231 . C23 . H232 . 108.6 no
C7 . C23 . H233 . 110.3 no
H231 . C23 . H233 . 110.6 no
H232 . C23 . H233 . 109.9 no
C25 . C22 . H221 . 108.5 no
C25 . C22 . H222 . 109.3 no
H221 . C22 . H222 . 105.6 no
C25 . C22 . C13 . 114.0(8) yes
H221 . C22 . C13 . 109.8 no
H222 . C22 . C13 . 109.5 no
H211 . C21 . H212 . 110.1 no
H211 . C21 . H213 . 107.7 no
H212 . C21 . H213 . 106.7 no
H211 . C21 . C10 . 111.7 no
H212 . C21 . C10 . 111.3 no
H213 . C21 . C10 . 109.2 no
C30 . B2 . C25 . 109.9(7) yes
C30 . B2 . N2 . 124.7(7) yes
C25 . B2 . N2 . 125.3(7) yes
C25 . C50 . H502 . 109.7 no
C25 . C50 . H501 . 107.9 no
H502 . C50 . H501 . 105.6 no
C25 . C50 . C511 . 117.4(7) yes
H502 . C50 . C511 . 108.5 no
H501 . C50 . C511 . 107.0 no
C25 . C50 . C512 . 112.5(12) yes
H502 . C50 . C512 . 136.5 no
H501 . C50 . C512 . 70.8 no
C511 . C50 . C512 . 40.8(12) yes
P5 . C20 . H201 . 107.4 no
P5 . C20 . H202 . 107.8 no
H201 . C20 . H202 . 106.6 no
P5 . C20 . C17 . 117.6(7) yes
H201 . C20 . C17 . 108.1 no
H202 . C20 . C17 . 108.8 no
C21 . C10 . P2 . 114.4(6) yes
C21 . C10 . H103 . 109.8 no
P2 . C10 . H103 . 108.5 no
C21 . C10 . H102 . 108.5 no
P2 . C10 . H102 . 108.8 no
H103 . C10 . H102 . 106.6 no
C24 . C11 . P2 . 109.7(6) yes
C24 . C11 . H111 . 110.0 no
P2 . C11 . H111 . 109.6 no
C24 . C11 . H112 . 110.3 no
P2 . C11 . H112 . 109.9 no
H111 . C11 . H112 . 107.5 no
P3 . C12 . H121 . 110.3 no
P3 . C12 . H122 . 110.7 no
H121 . C12 . H122 . 108.5 no
P3 . C12 . C18 . 107.8(6) yes
H121 . C12 . C18 . 109.4 no
H122 . C12 . C18 . 110.2 no
C22 . C13 . H131 . 108.7 no
C22 . C13 . H132 . 109.1 no
H131 . C13 . H132 . 106.8 no
C22 . C13 . C14 . 116.1(8) yes
H131 . C13 . C14 . 107.5 no
H132 . C13 . C14 . 108.4 no
C30 . C14 . C13 . 117.1(7) yes
C30 . C14 . H141 . 107.6 no
C13 . C14 . H141 . 109.0 no
C30 . C14 . H142 . 107.3 no
C13 . C14 . H142 . 108.9 no
H141 . C14 . H142 . 106.5 no
C38 . C15 . P3 . 117.4(6) yes
C38 . C15 . H151 . 108.0 no
P3 . C15 . H151 . 107.1 no
C38 . C15 . H152 . 108.5 no
P3 . C15 . H152 . 107.8 no
H151 . C15 . H152 . 107.6 no
C26 . C16 . P4 . 117.2(6) yes
C26 . C16 . H161 . 109.6 no
P4 . C16 . H161 . 107.8 no
C26 . C16 . H162 . 107.2 no
P4 . C16 . H162 . 108.2 no
H161 . C16 . H162 . 106.4 no
C20 . C17 . H171 . 108.7 no
C20 . C17 . H172 . 109.2 no
H171 . C17 . H172 . 110.0 no
C20 . C17 . H173 . 109.2 no
H171 . C17 . H173 . 109.7 no
H172 . C17 . H173 . 109.9 no
C12 . C18 . P5 . 110.7(5) yes
C12 . C18 . H181 . 109.4 no
P5 . C18 . H181 . 109.3 no
C12 . C18 . H182 . 109.4 no
P5 . C18 . H182 . 109.0 no
H181 . C18 . H182 . 109.0 no
C36 . C19 . H191 . 109.4 no
C36 . C19 . H192 . 109.7 no
H191 . C19 . H192 . 109.2 no
C36 . C19 . H193 . 109.9 no
H191 . C19 . H193 . 109.1 no
H192 . C19 . H193 . 109.5 no
C41 . B1 . C37 . 110.5(6) yes
C41 . B1 . N2 . 113.3(7) yes
C37 . B1 . N2 . 113.7(6) yes
C41 . B1 . H11 . 110(4) no
C37 . B1 . H11 . 100(4) no
N2 . B1 . H11 . 109(4) no
C29 . C511 . C50 . 114.8(9) yes
C29 . C511 . H511 . 108.2 no
C50 . C511 . H511 . 108.6 no
C29 . C511 . H512 . 109.2 no
C50 . C511 . H512 . 108.3 no
H511 . C511 . H512 . 107.5 no
C29 . C511 . C512 . 64.4(20) yes
C50 . C511 . C512 . 75.0(19) yes
H511 . C511 . C512 . 76.1 no
H512 . C511 . C512 . 173.5 no
C29 . C511 . H513 . 87.4 no
C50 . C511 . H513 . 103.7 no
H511 . C511 . H513 . 27.0 no
H512 . C511 . H513 . 132.4 no
C512 . C511 . H513 . 50.2 no
C511 . H511 . C512 . 54.9 no
C511 . H511 . H513 . 105.7 no
C512 . H511 . H513 . 52.8 no
C50 . C512 . C29 . 113.9(19) yes
C50 . C512 . H511 . 89.5 no
C29 . C512 . H511 . 99.2 no
C50 . C512 . C511 . 64.2(19) yes
C29 . C512 . C511 . 73.7(20) yes
H511 . C512 . C511 . 49.0 no
C50 . C512 . H513 . 111.9 no
C29 . C512 . H513 . 104.2 no
H511 . C512 . H513 . 28.4 no
C511 . C512 . H513 . 76.4 no
C50 . C512 . H514 . 115.1 no
C29 . C512 . H514 . 106.8 no
H511 . C512 . H514 . 131.2 no
C511 . C512 . H514 . 179.3 no
H513 . C512 . H514 . 104.0 no
H511 . H513 . C512 . 98.8 no
H511 . H513 . C511 . 47.3 no
C512 . H513 . C511 . 53.4 no
C27 . C62 . H621 . 109.6 no
C27 . C62 . H622 . 111.8 no
H621 . C62 . H622 . 109.6 no
C27 . C62 . H623 . 110.0 no
H621 . C62 . H623 . 106.5 no
H622 . C62 . H623 . 109.2 no
C27 . C61 . H271 . 32.8 no
C27 . C61 . H611 . 110.6 no
H271 . C61 . H611 . 91.8 no
C27 . C61 . H612 . 115.2 no
H271 . C61 . H612 . 147.6 no
H611 . C61 . H612 . 112.1 no
C27 . C61 . H613 . 107.6 no
H271 . C61 . H613 . 86.5 no
H611 . C61 . H613 . 102.0 no
H612 . C61 . H613 . 108.3 no
C101 . C100 . C102 . 136.4(19) yes
C101 . C100 . H1001 . 113.4 no
C102 . C100 . H1001 . 110.2 no
C102 4_667 C101 . C100 . 95.7(17) yes
C102 4_667 C101 . H1012 . 145.1 no
C100 . C101 . H1012 . 119.2 no
C101 4_667 C102 . C100 . 127.8(17) yes
C101 4_667 C102 . C103 . 90.2(18) yes
C100 . C102 . C103 . 141(2) yes
C101 4_667 C102 . H1021 . 115.9 no
C100 . C102 . H1021 . 116.2 no
C103 . C102 . H1021 . 26.4 no
C102 . C103 . H1031 . 112.9 no
C102 . C103 . H1032 . 112.7 no
H1031 . C103 . H1032 . 109.3 no
C102 . C103 . H1033 . 110.6 no
H1031 . C103 . H1033 . 105.8 no
H1032 . C103 . H1033 . 105.0 no
C102 . C103 . H1021 . 48.8 no
H1031 . C103 . H1021 . 153.0 no
H1032 . C103 . H1021 . 97.2 no
H1033 . C103 . H1021 . 71.1 no
C102 . H1021 . C103 . 104.8 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
C30 . H30 . C37 . 120 1.00 2.57 3.195(16) yes



_refine_special_details          
;
?
  Reflections are selected by the following conditions :-
  Minimum value of SINTH/L**2   is  0.100E-01
  Minimum value of RATIO        is   3.00
;



# end of ARCHIVE-HKL.CIF 
