# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_global
_database_code_depnum_ccdc_archive 'CCDC 1838444'
_audit_update_record             
;
2018-04-19 deposited with the CCDC.
2018-05-11 downloaded from the CCDC.
;
_audit_creation_date             2017-06-20
_audit_creation_method           CRYSTALS_ver_14.43

_oxford_structure_analysis_title 235apek17
_chemical_name_systematic        ?
_chemical_melting_point          ?


_cell_length_a                   20.19300(10)
_cell_length_b                   12.22680(10)
_cell_length_c                   20.70970(10)
_cell_angle_alpha                90
_cell_angle_beta                 110.6392(8)
_cell_angle_gamma                90
_cell_volume                     4784.97(6)

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c '
_symmetry_space_group_name_Hall  ?
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
x,-y+1/2,z+1/2
-x,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 0.0181 0.0091 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 0.0311 0.0180 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'
O 0.0492 0.0322 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'
Au -4.4197 7.2980 16.8819 0.4611 18.5913 8.6216 25.5582 1.4826 5.8600 36.3956
12.0658 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
B 0.0090 0.0039 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'
K 0.3868 1.0657 8.2186 12.7949 7.4398 0.7748 1.0519 213.1870 0.8659 41.6841
1.4228 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Cl 0.3639 0.7018 11.4604 0.0104 7.1964 1.1662 6.2556 18.5194 1.6455 47.7784
-9.5574 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            4

# Given Formula = C11 H10 Au0.25 B0.25 Cl0.25 K0.25 N1 O1 
# Dc =      0.34 Fooo =   2080.00 Mu =     18.49 M =    242.79
# Found Formula = C45 H68 Au1 B1 Cl1 K1 N2 O6 
# Dc =      1.41 FOOO =   2080.00 Mu =     74.27 M =   1015.37

_chemical_formula_sum            'C45 H68 Au1 B1 Cl1 K1 N2 O6'
_chemical_formula_moiety         'C45 H68 Au1 B1 Cl1 K1 N2 O6'
_chemical_compound_source        ?
_chemical_formula_weight         1015.37


_cell_measurement_reflns_used    31280
_cell_measurement_theta_min      4
_cell_measurement_theta_max      76
_cell_measurement_temperature    150

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_min          0.090
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_max          0.200

_exptl_crystal_density_diffrn    1.409
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             2080
_exptl_absorpt_coefficient_mu    7.427

# Sheldrick geometric approximatio 0.44 0.51 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlis, (Oxford Diffraction, 2002)'
_exptl_absorpt_correction_T_min  0.32
_exptl_absorpt_correction_T_max  0.51
_diffrn_measurement_device_type  'Oxford Diffraction SuperNova'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54180
_diffrn_measurement_method       ω

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'SuperNova, (Oxford Diffraction, 2010)'
_computing_cell_refinement       'CrysAlis, (Oxford Diffraction, 2002)'
_computing_data_reduction        'CrysAlis, (Oxford Diffraction, 2002)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_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      150
_diffrn_reflns_number            52360
_reflns_number_total             9962
_diffrn_reflns_av_R_equivalents  0.034
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 9962 
# Theoretical number of reflections is about 20010 


_diffrn_reflns_theta_min         2.338
_diffrn_reflns_theta_max         76.103
_diffrn_measured_fraction_theta_max 0.995

_diffrn_reflns_theta_full        74.581
_diffrn_measured_fraction_theta_full 0.998


_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       21
_reflns_limit_h_min              -25
_reflns_limit_h_max              23
_reflns_limit_k_min              0
_reflns_limit_k_max              15
_reflns_limit_l_min              0
_reflns_limit_l_max              25

_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00

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

_refine_diff_density_min         -0.78
_refine_diff_density_max         0.74


# 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 
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_refine_ls_number_reflns         9922
_refine_ls_number_restraints     68
_refine_ls_number_parameters     533
_oxford_refine_ls_R_factor_ref   0.0290
_refine_ls_wR_factor_ref         0.0749
_refine_ls_goodness_of_fit_ref   0.9989
_refine_ls_shift/su_max          0.0032604
_refine_ls_shift/su_mean         0.0000577


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        9922
_refine_ls_R_factor_all          0.0290
_refine_ls_wR_factor_all         0.0749

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                9442
_refine_ls_R_factor_gt           0.0279
_refine_ls_wR_factor_gt          0.0736

# 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 Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.06P)² + 2.87P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;

# 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
Au1 Au 0.732779(4) 0.978701(7) 0.723659(4) 0.0204 1.0000 Uani . . . . . .
Cl2 Cl 0.60673(3) 0.96120(5) 0.69278(3) 0.0278 1.0000 Uani . . . . . .
B3 B 0.83885(14) 0.9964(2) 0.75034(14) 0.0218 1.0000 Uani . . . . . .
N4 N 0.89089(10) 0.92437(16) 0.73974(11) 0.0250 1.0000 Uani . . . . . .
C5 C 0.88157(12) 0.81975(19) 0.70683(13) 0.0249 1.0000 Uani . . . . . .
C6 C 0.88801(12) 0.72441(19) 0.74632(12) 0.0246 1.0000 Uani . . . . . .
C7 C 0.87652(12) 0.62374(19) 0.71238(14) 0.0277 1.0000 Uani . . . . . .
C8 C 0.86031(13) 0.6174(2) 0.64186(14) 0.0296 1.0000 Uani . . . . . .
C9 C 0.85692(14) 0.7115(2) 0.60404(14) 0.0322 1.0000 Uani . . . . . .
C10 C 0.86786(14) 0.8139(2) 0.63535(14) 0.0302 1.0000 Uani . . . . . .
C11 C 0.86768(18) 0.9154(2) 0.59316(16) 0.0399 1.0000 Uani . . . . . .
C12 C 0.92453(18) 0.9103(3) 0.56077(19) 0.0479 1.0000 Uani . . . . . .
C13 C 0.7954(2) 0.9330(4) 0.5369(3) 0.0825 1.0000 Uani . . . . . .
C14 C 0.90757(14) 0.7304(2) 0.82439(13) 0.0305 1.0000 Uani . . . . . .
C15 C 0.95689(15) 0.6376(2) 0.86193(15) 0.0368 1.0000 Uani . . . . . .
C16 C 0.84154(18) 0.7322(3) 0.84368(16) 0.0449 1.0000 Uani . . . . . .
C17 C 0.95790(14) 0.97311(19) 0.76555(16) 0.0298 1.0000 Uani . . . . . .
C18 C 0.95250(12) 1.0713(2) 0.79237(14) 0.0288 1.0000 Uani . . . . . .
N19 N 0.88152(10) 1.08969(15) 0.78447(10) 0.0233 1.0000 Uani . . . . . .
C20 C 0.86173(12) 1.18887(18) 0.80889(13) 0.0241 1.0000 Uani . . . . . .
C21 C 0.88046(13) 1.2058(2) 0.88019(13) 0.0278 1.0000 Uani . . . . . .
C22 C 0.91235(14) 1.1147(2) 0.93168(13) 0.0360 1.0000 Uani D . . . . .
C23 C 0.8526(3) 1.0501(8) 0.9428(5) 0.0598 0.539(15) Uani D . P 1 2 .
C24 C 0.8654(5) 1.0883(8) 0.9737(5) 0.0536 0.461(15) Uani D . P 1 1 .
C25 C 0.9661(5) 1.1527(6) 1.0003(3) 0.0491 0.539(15) Uani D . P 1 2 .
C26 C 0.9870(4) 1.1467(7) 0.9790(5) 0.0489 0.461(15) Uani D . P 1 1 .
C27 C 0.86580(15) 1.3072(2) 0.90330(14) 0.0338 1.0000 Uani . . . . . .
C28 C 0.83230(15) 1.3886(2) 0.85727(16) 0.0367 1.0000 Uani . . . . . .
C29 C 0.81190(14) 1.3697(2) 0.78687(15) 0.0329 1.0000 Uani . . . . . .
C30 C 0.82599(12) 1.27024(19) 0.76118(13) 0.0268 1.0000 Uani . . . . . .
C31 C 0.80556(15) 1.2513(2) 0.68429(14) 0.0333 1.0000 Uani . . . . . .
C32 C 0.74144(19) 1.3185(3) 0.64101(18) 0.0523 1.0000 Uani . . . . . .
C33 C 0.8681(2) 1.2753(4) 0.66108(19) 0.0548 1.0000 Uani . . . . . .
K34 K 0.50767(2) 0.76830(4) 0.63969(2) 0.0229 1.0000 Uani . . . . . .
O35 O 0.37197(10) 0.78856(16) 0.64993(10) 0.0333 1.0000 Uani . . . . . .
C36 C 0.36055(17) 0.7210(2) 0.70114(16) 0.0400 1.0000 Uani . . . . . .
C37 C 0.42528(18) 0.7245(2) 0.76528(15) 0.0405 1.0000 Uani . . . . . .
O38 O 0.48111(11) 0.67433(17) 0.74946(9) 0.0363 1.0000 Uani . . . . . .
C39 C 0.53987(18) 0.6471(3) 0.80924(13) 0.0412 1.0000 Uani . . . . . .
C40 C 0.59121(18) 0.5827(3) 0.78761(14) 0.0421 1.0000 Uani . . . . . .
O41 O 0.61190(10) 0.64620(16) 0.74071(10) 0.0347 1.0000 Uani . . . . . .
C42 C 0.66284(15) 0.5938(2) 0.71865(16) 0.0392 1.0000 Uani . . . . . .
C43 C 0.68510(13) 0.6714(2) 0.67451(15) 0.0362 1.0000 Uani . . . . . .
O44 O 0.62613(9) 0.69100(15) 0.61274(9) 0.0302 1.0000 Uani . . . . . .
C45 C 0.64442(14) 0.7672(2) 0.56964(14) 0.0328 1.0000 Uani . . . . . .
C46 C 0.58244(16) 0.7800(2) 0.50369(13) 0.0348 1.0000 Uani . . . . . .
O47 O 0.52558(10) 0.82938(16) 0.51788(9) 0.0310 1.0000 Uani . . . . . .
C48 C 0.46473(17) 0.8426(3) 0.45749(13) 0.0400 1.0000 Uani . . . . . .
C49 C 0.40672(17) 0.8933(3) 0.47623(14) 0.0412 1.0000 Uani . . . . . .
O50 O 0.39012(10) 0.82159(16) 0.52207(9) 0.0326 1.0000 Uani . . . . . .
C51 C 0.32925(15) 0.8552(3) 0.53539(15) 0.0407 1.0000 Uani . . . . . .
C52 C 0.31651(15) 0.7765(3) 0.58556(16) 0.0419 1.0000 Uani . . . . . .
C53 C 0.67127(18) 0.5338(3) 0.48206(18) 0.0449 1.0000 Uani . . . . . .
C54 C 0.65368(16) 0.5720(2) 0.41461(16) 0.0386 1.0000 Uani . . . . . .
C55 C 0.58645(17) 0.5498(3) 0.36839(14) 0.0378 1.0000 Uani . . . . . .
C56 C 0.53776(18) 0.4942(3) 0.38935(17) 0.0402 1.0000 Uani . . . . . .
C57 C 0.55544(19) 0.4583(2) 0.45607(17) 0.0406 1.0000 Uani . . . . . .
C58 C 0.6226(2) 0.4781(2) 0.50257(17) 0.0456 1.0000 Uani . . . . . .
C59 C 0.7052(2) 0.6354(4) 0.3915(2) 0.0640 1.0000 Uani . . . . . .
H71 H 0.8803 0.5584 0.7379 0.0330 1.0000 Uiso R . . . . .
H81 H 0.8530 0.5492 0.6203 0.0350 1.0000 Uiso R . . . . .
H91 H 0.8475 0.7065 0.5559 0.0391 1.0000 Uiso R . . . . .
H111 H 0.8765 0.9789 0.6240 0.0486 1.0000 Uiso R . . . . .
H121 H 0.9264 0.9772 0.5379 0.0720 1.0000 Uiso R . . . . .
H123 H 0.9698 0.8975 0.5955 0.0719 1.0000 Uiso R . . . . .
H122 H 0.9135 0.8513 0.5273 0.0719 1.0000 Uiso R . . . . .
H132 H 0.7981 0.9964 0.5104 0.1247 1.0000 Uiso R . . . . .
H131 H 0.7609 0.9460 0.5584 0.1250 1.0000 Uiso R . . . . .
H133 H 0.7835 0.8682 0.5081 0.1252 1.0000 Uiso R . . . . .
H141 H 0.9320 0.7986 0.8416 0.0372 1.0000 Uiso R . . . . .
H152 H 0.9720 0.6509 0.9106 0.0552 1.0000 Uiso R . . . . .
H153 H 0.9977 0.6362 0.8485 0.0560 1.0000 Uiso R . . . . .
H151 H 0.9325 0.5677 0.8521 0.0557 1.0000 Uiso R . . . . .
H163 H 0.8563 0.7450 0.8927 0.0681 1.0000 Uiso R . . . . .
H161 H 0.8119 0.7913 0.8206 0.0678 1.0000 Uiso R . . . . .
H162 H 0.8158 0.6632 0.8315 0.0682 1.0000 Uiso R . . . . .
H171 H 0.9999 0.9413 0.7638 0.0350 1.0000 Uiso R . . . . .
H181 H 0.9893 1.1204 0.8136 0.0346 1.0000 Uiso R . . . . .
H233 H 0.8710 0.9853 0.9693 0.0860 0.539(15) Uiso R . P 1 2 .
H231 H 0.8296 1.0936 0.9676 0.0859 0.539(15) Uiso R . P 1 2 .
H232 H 0.8184 1.0294 0.8994 0.0859 0.539(15) Uiso R . P 1 2 .
H241 H 0.8809 1.0215 0.9989 0.0770 0.461(15) Uiso R . P 1 1 .
H243 H 0.8690 1.1465 1.0061 0.0769 0.461(15) Uiso R . P 1 1 .
H242 H 0.8167 1.0801 0.9438 0.0769 0.461(15) Uiso R . P 1 1 .
H252 H 0.9863 1.0900 1.0285 0.0730 0.539(15) Uiso R . P 1 2 .
H251 H 1.0026 1.1951 0.9919 0.0731 0.539(15) Uiso R . P 1 2 .
H253 H 0.9418 1.1970 1.0230 0.0729 0.539(15) Uiso R . P 1 2 .
H263 H 1.0074 1.0885 1.0113 0.0729 0.461(15) Uiso R . P 1 1 .
H261 H 0.9841 1.2128 1.0032 0.0730 0.461(15) Uiso R . P 1 1 .
H262 H 1.0160 1.1593 0.9516 0.0731 0.461(15) Uiso R . P 1 1 .
H271 H 0.8799 1.3203 0.9514 0.0411 1.0000 Uiso R . . . . .
H281 H 0.8229 1.4552 0.8735 0.0429 1.0000 Uiso R . . . . .
H291 H 0.7887 1.4248 0.7560 0.0393 1.0000 Uiso R . . . . .
H311 H 0.7947 1.1740 0.6751 0.0391 1.0000 Uiso R . . . . .
H321 H 0.7298 1.2974 0.5931 0.0803 1.0000 Uiso R . . . . .
H322 H 0.7528 1.3958 0.6464 0.0808 1.0000 Uiso R . . . . .
H323 H 0.7030 1.2996 0.6560 0.0810 1.0000 Uiso R . . . . .
H332 H 0.8558 1.2531 0.6138 0.0821 1.0000 Uiso R . . . . .
H333 H 0.8777 1.3527 0.6652 0.0821 1.0000 Uiso R . . . . .
H331 H 0.9095 1.2351 0.6890 0.0820 1.0000 Uiso R . . . . .
H362 H 0.3194 0.7471 0.7112 0.0476 1.0000 Uiso R . . . . .
H361 H 0.3511 0.6460 0.6845 0.0467 1.0000 Uiso R . . . . .
H372 H 0.4373 0.7996 0.7797 0.0479 1.0000 Uiso R . . . . .
H371 H 0.4170 0.6842 0.8020 0.0477 1.0000 Uiso R . . . . .
H391 H 0.5615 0.7134 0.8337 0.0485 1.0000 Uiso R . . . . .
H392 H 0.5247 0.6017 0.8402 0.0492 1.0000 Uiso R . . . . .
H401 H 0.6327 0.5652 0.8281 0.0514 1.0000 Uiso R . . . . .
H402 H 0.5695 0.5137 0.7659 0.0508 1.0000 Uiso R . . . . .
H421 H 0.7036 0.5732 0.7584 0.0472 1.0000 Uiso R . . . . .
H422 H 0.6423 0.5288 0.6927 0.0470 1.0000 Uiso R . . . . .
H431 H 0.7008 0.7380 0.7000 0.0436 1.0000 Uiso R . . . . .
H432 H 0.7238 0.6389 0.6634 0.0444 1.0000 Uiso R . . . . .
H451 H 0.6560 0.8373 0.5924 0.0380 1.0000 Uiso R . . . . .
H452 H 0.6848 0.7395 0.5595 0.0383 1.0000 Uiso R . . . . .
H462 H 0.5972 0.8261 0.4728 0.0419 1.0000 Uiso R . . . . .
H461 H 0.5675 0.7088 0.4830 0.0420 1.0000 Uiso R . . . . .
H482 H 0.4757 0.8895 0.4246 0.0472 1.0000 Uiso R . . . . .
H481 H 0.4502 0.7697 0.4365 0.0474 1.0000 Uiso R . . . . .
H492 H 0.4234 0.9622 0.4985 0.0487 1.0000 Uiso R . . . . .
H491 H 0.3653 0.9071 0.4344 0.0495 1.0000 Uiso R . . . . .
H512 H 0.3367 0.9297 0.5546 0.0478 1.0000 Uiso R . . . . .
H511 H 0.2888 0.8549 0.4934 0.0482 1.0000 Uiso R . . . . .
H521 H 0.2713 0.7932 0.5912 0.0511 1.0000 Uiso R . . . . .
H522 H 0.3145 0.7019 0.5678 0.0507 1.0000 Uiso R . . . . .
H531 H 0.7163 0.5455 0.5139 0.0538 1.0000 Uiso R . . . . .
H551 H 0.5735 0.5721 0.3224 0.0452 1.0000 Uiso R . . . . .
H561 H 0.4921 0.4796 0.3575 0.0472 1.0000 Uiso R . . . . .
H571 H 0.5217 0.4212 0.4701 0.0483 1.0000 Uiso R . . . . .
H581 H 0.6342 0.4543 0.5477 0.0560 1.0000 Uiso R . . . . .
H592 H 0.6826 0.6821 0.3527 0.0956 1.0000 Uiso R . . . . .
H591 H 0.7356 0.6781 0.4290 0.0953 1.0000 Uiso R . . . . .
H593 H 0.7352 0.5864 0.3788 0.0952 1.0000 Uiso R . . . . .
H221 H 0.9359 1.0663 0.9111 0.0442 0.5333 Uiso R . . . . .
H222 H 0.9158 1.0511 0.9067 0.0442 0.4667 Uiso R . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          1.933(7)
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
Au1 . Cl2 . 2.4054(6) yes
Au1 . B3 . 2.026(3) yes
B3 . N4 . 1.446(3) yes
B3 . N19 . 1.453(3) yes
N4 . C5 . 1.430(3) yes
N4 . C17 . 1.401(3) yes
C5 . C6 . 1.404(3) yes
C5 . C10 . 1.408(4) yes
C6 . C7 . 1.396(3) yes
C6 . C14 . 1.525(3) yes
C7 . C8 . 1.382(4) yes
C7 . H71 . 0.945 no
C8 . C9 . 1.379(4) yes
C8 . H81 . 0.933 no
C9 . C10 . 1.392(4) yes
C9 . H91 . 0.949 no
C10 . C11 . 1.517(4) yes
C11 . C12 . 1.521(4) yes
C11 . C13 . 1.529(5) yes
C11 . H111 . 0.981 no
C12 . H121 . 0.954 no
C12 . H123 . 0.955 no
C12 . H122 . 0.970 no
C13 . H132 . 0.962 no
C13 . H131 . 0.963 no
C13 . H133 . 0.970 no
C14 . C15 . 1.529(3) yes
C14 . C16 . 1.521(4) yes
C14 . H141 . 0.971 no
C15 . H152 . 0.958 no
C15 . H153 . 0.958 no
C15 . H151 . 0.971 no
C16 . H163 . 0.964 no
C16 . H161 . 0.952 no
C16 . H162 . 0.976 no
C17 . C18 . 1.344(4) yes
C17 . H171 . 0.945 no
C18 . N19 . 1.402(3) yes
C18 . H181 . 0.936 no
N19 . C20 . 1.424(3) yes
C20 . C21 . 1.404(4) yes
C20 . C30 . 1.409(3) yes
C21 . C22 . 1.519(4) yes
C21 . C27 . 1.398(4) yes
C22 . C24 . 1.531(6) yes
C22 . C26 . 1.530(5) yes
C22 . H221 . 0.950 no
C22 . H222 . 0.950 no
C22 . C23 . 1.527(5) yes
C22 . C25 . 1.525(5) yes
C22 . H221 . 0.950 no
C22 . H222 . 0.950 no
C23 . H233 . 0.961 no
C23 . H231 . 0.963 no
C23 . H232 . 0.956 no
C24 . H241 . 0.960 no
C24 . H243 . 0.963 no
C24 . H242 . 0.966 no
C25 . H252 . 0.963 no
C25 . H251 . 0.966 no
C25 . H253 . 0.957 no
C26 . H263 . 0.964 no
C26 . H261 . 0.964 no
C26 . H262 . 0.959 no
C27 . C28 . 1.379(4) yes
C27 . H271 . 0.948 no
C28 . C29 . 1.387(4) yes
C28 . H281 . 0.925 no
C29 . C30 . 1.397(3) yes
C29 . H291 . 0.934 no
C30 . C31 . 1.515(4) yes
C31 . C32 . 1.528(4) yes
C31 . C33 . 1.530(4) yes
C31 . H311 . 0.974 no
C32 . H321 . 0.970 no
C32 . H322 . 0.970 no
C32 . H323 . 0.960 no
C33 . H332 . 0.961 no
C33 . H333 . 0.964 no
C33 . H331 . 0.966 no
O35 . C36 . 1.426(3) yes
O35 . C52 . 1.414(3) yes
C36 . C37 . 1.500(5) yes
C36 . H362 . 0.979 no
C36 . H361 . 0.974 no
C37 . O38 . 1.419(4) yes
C37 . H372 . 0.970 no
C37 . H371 . 0.968 no
O38 . C39 . 1.420(3) yes
C39 . C40 . 1.491(5) yes
C39 . H391 . 0.974 no
C39 . H392 . 0.976 no
C40 . O41 . 1.416(3) yes
C40 . H401 . 0.977 no
C40 . H402 . 0.983 no
O41 . C42 . 1.418(4) yes
C42 . C43 . 1.492(4) yes
C42 . H421 . 0.970 no
C42 . H422 . 0.967 no
C43 . O44 . 1.428(3) yes
C43 . H431 . 0.961 no
C43 . H432 . 0.974 no
O44 . C45 . 1.426(3) yes
C45 . C46 . 1.500(4) yes
C45 . H451 . 0.966 no
C45 . H452 . 0.972 no
C46 . O47 . 1.417(3) yes
C46 . H462 . 0.974 no
C46 . H461 . 0.970 no
O47 . C48 . 1.420(3) yes
C48 . C49 . 1.493(5) yes
C48 . H482 . 0.974 no
C48 . H481 . 0.988 no
C49 . O50 . 1.416(3) yes
C49 . H492 . 0.963 no
C49 . H491 . 0.983 no
O50 . C51 . 1.412(3) yes
C51 . C52 . 1.503(5) yes
C51 . H512 . 0.984 no
C51 . H511 . 0.961 no
C52 . H521 . 0.982 no
C52 . H522 . 0.978 no
C53 . C54 . 1.395(5) yes
C53 . C58 . 1.380(6) yes
C53 . H531 . 0.928 no
C54 . C55 . 1.385(4) yes
C54 . C59 . 1.505(5) yes
C55 . C56 . 1.385(5) yes
C55 . H551 . 0.936 no
C56 . C57 . 1.372(5) yes
C56 . H561 . 0.943 no
C57 . C58 . 1.380(5) yes
C57 . H571 . 0.945 no
C58 . H581 . 0.926 no
C59 . H592 . 0.960 no
C59 . H591 . 0.957 no
C59 . H593 . 0.952 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
Cl2 . Au1 . B3 . 178.88(8) yes
Au1 . B3 . N4 . 130.40(19) yes
Au1 . B3 . N19 . 127.24(19) yes
N4 . B3 . N19 . 102.35(19) yes
B3 . N4 . C5 . 129.5(2) yes
B3 . N4 . C17 . 109.8(2) yes
C5 . N4 . C17 . 120.6(2) yes
N4 . C5 . C6 . 119.7(2) yes
N4 . C5 . C10 . 119.3(2) yes
C6 . C5 . C10 . 120.9(2) yes
C5 . C6 . C7 . 118.3(2) yes
C5 . C6 . C14 . 121.0(2) yes
C7 . C6 . C14 . 120.7(2) yes
C6 . C7 . C8 . 121.1(2) yes
C6 . C7 . H71 . 119.8 no
C8 . C7 . H71 . 119.0 no
C7 . C8 . C9 . 120.0(2) yes
C7 . C8 . H81 . 119.7 no
C9 . C8 . H81 . 120.3 no
C8 . C9 . C10 . 121.2(2) yes
C8 . C9 . H91 . 119.7 no
C10 . C9 . H91 . 119.1 no
C5 . C10 . C9 . 118.4(2) yes
C5 . C10 . C11 . 121.6(2) yes
C9 . C10 . C11 . 120.0(2) yes
C10 . C11 . C12 . 111.8(2) yes
C10 . C11 . C13 . 111.2(3) yes
C12 . C11 . C13 . 109.6(3) yes
C10 . C11 . H111 . 108.0 no
C12 . C11 . H111 . 109.1 no
C13 . C11 . H111 . 106.9 no
C11 . C12 . H121 . 110.6 no
C11 . C12 . H123 . 110.2 no
H121 . C12 . H123 . 108.6 no
C11 . C12 . H122 . 109.1 no
H121 . C12 . H122 . 108.8 no
H123 . C12 . H122 . 109.5 no
C11 . C13 . H132 . 108.4 no
C11 . C13 . H131 . 108.8 no
H132 . C13 . H131 . 109.1 no
C11 . C13 . H133 . 108.5 no
H132 . C13 . H133 . 111.0 no
H131 . C13 . H133 . 111.0 no
C6 . C14 . C15 . 112.5(2) yes
C6 . C14 . C16 . 110.8(2) yes
C15 . C14 . C16 . 110.6(2) yes
C6 . C14 . H141 . 109.7 no
C15 . C14 . H141 . 107.2 no
C16 . C14 . H141 . 105.8 no
C14 . C15 . H152 . 108.5 no
C14 . C15 . H153 . 109.7 no
H152 . C15 . H153 . 108.8 no
C14 . C15 . H151 . 110.8 no
H152 . C15 . H151 . 108.7 no
H153 . C15 . H151 . 110.3 no
C14 . C16 . H163 . 107.7 no
C14 . C16 . H161 . 109.4 no
H163 . C16 . H161 . 108.1 no
C14 . C16 . H162 . 110.8 no
H163 . C16 . H162 . 110.7 no
H161 . C16 . H162 . 110.1 no
N4 . C17 . C18 . 109.3(2) yes
N4 . C17 . H171 . 124.7 no
C18 . C17 . H171 . 126.0 no
C17 . C18 . N19 . 108.9(2) yes
C17 . C18 . H181 . 126.9 no
N19 . C18 . H181 . 124.2 no
C18 . N19 . B3 . 109.7(2) yes
C18 . N19 . C20 . 119.88(19) yes
B3 . N19 . C20 . 130.4(2) yes
N19 . C20 . C21 . 119.6(2) yes
N19 . C20 . C30 . 119.4(2) yes
C21 . C20 . C30 . 121.0(2) yes
C20 . C21 . C22 . 121.3(2) yes
C20 . C21 . C27 . 118.7(2) yes
C22 . C21 . C27 . 119.9(2) yes
C21 . C22 . C24 . 111.1(4) yes
C21 . C22 . C26 . 109.9(4) yes
C24 . C22 . C26 . 110.94(7) yes
C21 . C22 . H221 . 107.3 no
C24 . C22 . H221 . 129.3 no
C26 . C22 . H221 . 84.9 no
C21 . C22 . H222 . 108.2 no
C24 . C22 . H222 . 108.4 no
C26 . C22 . H222 . 108.2 no
H221 . C22 . H222 . 26.0 no
C21 . C22 . C23 . 108.9(3) yes
C21 . C22 . C25 . 114.7(3) yes
C23 . C22 . C25 . 110.89(7) yes
C21 . C22 . H221 . 107.3 no
C23 . C22 . H221 . 107.1 no
C25 . C22 . H221 . 107.7 no
C21 . C22 . H222 . 108.2 no
C23 . C22 . H222 . 82.6 no
C25 . C22 . H222 . 126.3 no
H221 . C22 . H222 . 26.0 no
C22 . C23 . H233 . 110.2 no
C22 . C23 . H231 . 110.4 no
H233 . C23 . H231 . 108.4 no
C22 . C23 . H232 . 110.0 no
H233 . C23 . H232 . 108.9 no
H231 . C23 . H232 . 108.9 no
C22 . C24 . H241 . 109.9 no
C22 . C24 . H243 . 109.3 no
H241 . C24 . H243 . 108.6 no
C22 . C24 . H242 . 110.6 no
H241 . C24 . H242 . 108.9 no
H243 . C24 . H242 . 109.4 no
C22 . C25 . H252 . 109.4 no
C22 . C25 . H251 . 109.4 no
H252 . C25 . H251 . 110.3 no
C22 . C25 . H253 . 108.1 no
H252 . C25 . H253 . 109.6 no
H251 . C25 . H253 . 110.0 no
C22 . C26 . H263 . 109.8 no
C22 . C26 . H261 . 108.7 no
H263 . C26 . H261 . 110.3 no
C22 . C26 . H262 . 109.3 no
H263 . C26 . H262 . 109.1 no
H261 . C26 . H262 . 109.6 no
C21 . C27 . C28 . 121.0(3) yes
C21 . C27 . H271 . 119.2 no
C28 . C27 . H271 . 119.8 no
C27 . C28 . C29 . 119.9(2) yes
C27 . C28 . H281 . 119.8 no
C29 . C28 . H281 . 120.3 no
C28 . C29 . C30 . 121.3(2) yes
C28 . C29 . H291 . 119.4 no
C30 . C29 . H291 . 119.2 no
C20 . C30 . C29 . 118.1(2) yes
C20 . C30 . C31 . 120.8(2) yes
C29 . C30 . C31 . 121.1(2) yes
C30 . C31 . C32 . 113.3(2) yes
C30 . C31 . C33 . 110.6(2) yes
C32 . C31 . C33 . 109.6(3) yes
C30 . C31 . H311 . 108.2 no
C32 . C31 . H311 . 108.7 no
C33 . C31 . H311 . 106.2 no
C31 . C32 . H321 . 107.9 no
C31 . C32 . H322 . 109.9 no
H321 . C32 . H322 . 109.8 no
C31 . C32 . H323 . 107.2 no
H321 . C32 . H323 . 109.6 no
H322 . C32 . H323 . 112.4 no
C31 . C33 . H332 . 108.7 no
C31 . C33 . H333 . 108.8 no
H332 . C33 . H333 . 109.8 no
C31 . C33 . H331 . 110.5 no
H332 . C33 . H331 . 109.0 no
H333 . C33 . H331 . 110.0 no
C36 . O35 . C52 . 111.0(2) yes
O35 . C36 . C37 . 108.9(2) yes
O35 . C36 . H362 . 109.9 no
C37 . C36 . H362 . 110.0 no
O35 . C36 . H361 . 110.2 no
C37 . C36 . H361 . 110.0 no
H362 . C36 . H361 . 107.8 no
C36 . C37 . O38 . 107.4(2) yes
C36 . C37 . H372 . 110.2 no
O38 . C37 . H372 . 110.3 no
C36 . C37 . H371 . 110.0 no
O38 . C37 . H371 . 109.5 no
H372 . C37 . H371 . 109.5 no
C37 . O38 . C39 . 112.8(2) yes
O38 . C39 . C40 . 108.5(2) yes
O38 . C39 . H391 . 109.9 no
C40 . C39 . H391 . 111.4 no
O38 . C39 . H392 . 110.3 no
C40 . C39 . H392 . 108.1 no
H391 . C39 . H392 . 108.6 no
C39 . C40 . O41 . 108.7(2) yes
C39 . C40 . H401 . 109.6 no
O41 . C40 . H401 . 109.7 no
C39 . C40 . H402 . 110.2 no
O41 . C40 . H402 . 110.4 no
H401 . C40 . H402 . 108.3 no
C40 . O41 . C42 . 113.3(2) yes
O41 . C42 . C43 . 108.6(2) yes
O41 . C42 . H421 . 109.9 no
C43 . C42 . H421 . 109.6 no
O41 . C42 . H422 . 109.4 no
C43 . C42 . H422 . 110.2 no
H421 . C42 . H422 . 109.2 no
C42 . C43 . O44 . 108.6(2) yes
C42 . C43 . H431 . 108.4 no
O44 . C43 . H431 . 111.0 no
C42 . C43 . H432 . 109.0 no
O44 . C43 . H432 . 110.0 no
H431 . C43 . H432 . 109.8 no
C43 . O44 . C45 . 110.6(2) yes
O44 . C45 . C46 . 108.7(2) yes
O44 . C45 . H451 . 110.2 no
C46 . C45 . H451 . 109.4 no
O44 . C45 . H452 . 109.2 no
C46 . C45 . H452 . 109.5 no
H451 . C45 . H452 . 109.7 no
C45 . C46 . O47 . 109.4(2) yes
C45 . C46 . H462 . 107.9 no
O47 . C46 . H462 . 110.2 no
C45 . C46 . H461 . 109.8 no
O47 . C46 . H461 . 109.1 no
H462 . C46 . H461 . 110.4 no
C46 . O47 . C48 . 112.3(2) yes
O47 . C48 . C49 . 109.5(2) yes
O47 . C48 . H482 . 110.1 no
C49 . C48 . H482 . 109.2 no
O47 . C48 . H481 . 108.4 no
C49 . C48 . H481 . 110.4 no
H482 . C48 . H481 . 109.2 no
C48 . C49 . O50 . 108.1(2) yes
C48 . C49 . H492 . 108.3 no
O50 . C49 . H492 . 110.2 no
C48 . C49 . H491 . 110.2 no
O50 . C49 . H491 . 111.6 no
H492 . C49 . H491 . 108.5 no
C49 . O50 . C51 . 112.3(2) yes
O50 . C51 . C52 . 108.8(2) yes
O50 . C51 . H512 . 109.2 no
C52 . C51 . H512 . 110.6 no
O50 . C51 . H511 . 110.0 no
C52 . C51 . H511 . 109.0 no
H512 . C51 . H511 . 109.3 no
C51 . C52 . O35 . 108.2(2) yes
C51 . C52 . H521 . 110.0 no
O35 . C52 . H521 . 109.1 no
C51 . C52 . H522 . 109.3 no
O35 . C52 . H522 . 111.5 no
H521 . C52 . H522 . 108.7 no
C54 . C53 . C58 . 121.1(3) yes
C54 . C53 . H531 . 120.0 no
C58 . C53 . H531 . 118.9 no
C53 . C54 . C55 . 117.9(3) yes
C53 . C54 . C59 . 122.1(3) yes
C55 . C54 . C59 . 120.0(3) yes
C54 . C55 . C56 . 120.7(3) yes
C54 . C55 . H551 . 120.0 no
C56 . C55 . H551 . 119.3 no
C55 . C56 . C57 . 120.7(3) yes
C55 . C56 . H561 . 120.1 no
C57 . C56 . H561 . 119.1 no
C56 . C57 . C58 . 119.3(3) yes
C56 . C57 . H571 . 120.2 no
C58 . C57 . H571 . 120.5 no
C53 . C58 . C57 . 120.2(3) yes
C53 . C58 . H581 . 120.7 no
C57 . C58 . H581 . 119.1 no
C54 . C59 . H592 . 113.3 no
C54 . C59 . H591 . 109.8 no
H592 . C59 . H591 . 109.5 no
C54 . C59 . H593 . 109.9 no
H592 . C59 . H593 . 107.8 no
H591 . C59 . H593 . 106.3 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
C22 . H221 . C18 . 131.54(8) 0.950 2.596 3.303(5) yes


_iucr_refine_instructions_details_constraints 
;
#
# Punched on 20/06/17 at 10:11:17
#
#LIST     12                                                                    
BLOCK SCALE X'S, U'S 
EQUIV PART(1001,OCC) PART(1002,OCC) 
WEIGHT -1 PART(1002,OCC) 
RIDE C   (   7,X'S) H   (  71,X'S) 
RIDE C   (   8,X'S) H   (  81,X'S) 
RIDE C   (   9,X'S) H   (  91,X'S) 
RIDE C   (  11,X'S) H   ( 111,X'S) 
RIDE C   (  12,X'S) H   ( 121,X'S) H   ( 123,X'S) H   ( 122,X'S) 
RIDE C   (  13,X'S) H   ( 132,X'S) H   ( 131,X'S) H   ( 133,X'S) 
RIDE C   (  14,X'S) H   ( 141,X'S) 
RIDE C   (  15,X'S) H   ( 152,X'S) H   ( 153,X'S) H   ( 151,X'S) 
RIDE C   (  16,X'S) H   ( 163,X'S) H   ( 161,X'S) H   ( 162,X'S) 
RIDE C   (  17,X'S) H   ( 171,X'S) 
RIDE C   (  18,X'S) H   ( 181,X'S) 
RIDE C   (  22,X'S) H   ( 221,X'S) H   ( 222,X'S) 
RIDE C   (  23,X'S) H   ( 233,X'S) H   ( 231,X'S) H   ( 232,X'S) 
RIDE C   (  24,X'S) H   ( 241,X'S) H   ( 243,X'S) H   ( 242,X'S) 
RIDE C   (  25,X'S) H   ( 252,X'S) H   ( 251,X'S) H   ( 253,X'S) 
RIDE C   (  26,X'S) H   ( 263,X'S) H   ( 261,X'S) H   ( 262,X'S) 
RIDE C   (  27,X'S) H   ( 271,X'S) 
RIDE C   (  28,X'S) H   ( 281,X'S) 
RIDE C   (  29,X'S) H   ( 291,X'S) 
RIDE C   (  31,X'S) H   ( 311,X'S) 
RIDE C   (  32,X'S) H   ( 321,X'S) H   ( 322,X'S) H   ( 323,X'S) 
RIDE C   (  33,X'S) H   ( 332,X'S) H   ( 333,X'S) H   ( 331,X'S) 
RIDE C   (  36,X'S) H   ( 362,X'S) H   ( 361,X'S) 
RIDE C   (  37,X'S) H   ( 372,X'S) H   ( 371,X'S) 
RIDE C   (  39,X'S) H   ( 391,X'S) H   ( 392,X'S) 
RIDE C   (  40,X'S) H   ( 401,X'S) H   ( 402,X'S) 
RIDE C   (  42,X'S) H   ( 421,X'S) H   ( 422,X'S) 
RIDE C   (  43,X'S) H   ( 431,X'S) H   ( 432,X'S) 
RIDE C   (  45,X'S) H   ( 451,X'S) H   ( 452,X'S) 
RIDE C   (  46,X'S) H   ( 462,X'S) H   ( 461,X'S) 
RIDE C   (  48,X'S) H   ( 482,X'S) H   ( 481,X'S) 
RIDE C   (  49,X'S) H   ( 492,X'S) H   ( 491,X'S) 
RIDE C   (  51,X'S) H   ( 512,X'S) H   ( 511,X'S) 
RIDE C   (  52,X'S) H   ( 521,X'S) H   ( 522,X'S) 
RIDE C   (  53,X'S) H   ( 531,X'S) 
RIDE C   (  55,X'S) H   ( 551,X'S) 
RIDE C   (  56,X'S) H   ( 561,X'S) 
RIDE C   (  57,X'S) H   ( 571,X'S) 
RIDE C   (  58,X'S) H   ( 581,X'S) 
RIDE C   (  59,X'S) H   ( 592,X'S) H   ( 591,X'S) H   ( 593,X'S) 
END                                                                             
;


_iucr_refine_instructions_details_restraints 
;
#
# Punched on 20/06/17 at 10:11:17
#
#LIST     16                                                                    
SAME  C(22)  C(23)  C(25)  AND 
CONT  C(22)  C(25)  C(23)  AND 
CONT  C(22)  C(24)  C(26)  AND 
CONT  C(22)  C(26)  C(24) 
SIMU 0.01 C(22)  C(23)  C(25)  AND 
CONT  C(22)  C(25)  C(23)  AND 
CONT  C(22)  C(24)  C(26)  AND 
CONT  C(22)  C(26)  C(24) 
DELU 0.01 C(22)  C(23)  C(25)  AND 
CONT  C(22)  C(25)  C(23)  AND 
CONT  C(22)  C(24)  C(26)  AND 
CONT  C(22)  C(26)  C(24) 
END                                                                             
;
####################################################################### 
# 
# 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_058rmjc15
_database_code_depnum_ccdc_archive 'CCDC 1838451'
_audit_update_record             
;
2018-04-19 deposited with the CCDC.
2018-05-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_oxford_structure_analysis_title 058rmjc15
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C51 H49 Au B Cl2 F15 N2 S'
_chemical_formula_weight         1285.66

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -4.4197 7.2980 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

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

_cell_length_a                   45.7252(11)
_cell_length_b                   9.8319(2)
_cell_length_c                   26.8014(7)
_cell_angle_alpha                90
_cell_angle_beta                 121.195(3)
_cell_angle_gamma                90
_cell_volume                     10306.8(5)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    11558
_cell_measurement_theta_min      3.3057
_cell_measurement_theta_max      75.7647

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    .
_exptl_crystal_density_diffrn    1.657
_exptl_crystal_F_000             5104
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.03
_exptl_absorpt_coefficient_mu    7.515
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.59374
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   'CrysAlisPro, (Agilent, 2011)'
_diffrn_ambient_temperature      150(2)
_diffrn_measurement_device_type  'Oxford Diffraction SuperNova'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54180
_diffrn_measurement_method       ω
_diffrn_reflns_number            28284
_diffrn_reflns_av_unetI/netI     0.0444
_diffrn_reflns_av_R_equivalents  0.0425
_diffrn_reflns_limit_h_min       -57
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         3.308
_diffrn_reflns_theta_max         75.954
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             10583
_reflns_number_gt                8762
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'SuperNova, (Oxford Diffraction, 2010)'
_computing_cell_refinement       'CrysAlisPro, (Agilent, 2011)'
_computing_data_reduction        'CrysAlisPro, (Agilent, 2011)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0797P)²+18.5747P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10583
_refine_ls_number_parameters     673
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0568
_refine_ls_R_factor_gt           0.0460
_refine_ls_wR_factor_ref         0.1298
_refine_ls_wR_factor_gt          0.1215
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_restrained_S_all      1.032
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.37051(2) 0.11515(3) 0.75611(2) 0.02616(11) Uani 0.8024(17) 1 d D . P A
1
S1 S 0.38573(4) 0.03836(17) 0.84769(6) 0.0383(3) Uani 0.8024(17) 1 d D . P A 1
Au1B Au 0.35918(5) 0.12766(16) 0.74715(6) 0.02616(11) Uani 0.1976(17) 1 d D . P
A 2
S1B S 0.35051(9) 0.0523(6) 0.81992(11) 0.0383(3) Uani 0.1976(17) 1 d D . P A 2
B1 B 0.39731(11) 0.3644(4) 0.54132(18) 0.0203(8) Uani 1 1 d . . . . .
N1 N 0.33542(8) 0.2352(4) 0.63341(14) 0.0227(6) Uani 1 1 d . . . . .
N2 N 0.39046(8) 0.2089(3) 0.67466(13) 0.0192(6) Uani 1 1 d . . . . .
C1 C 0.36365(9) 0.1923(3) 0.68125(15) 0.0176(7) Uani 1 1 d . . . . .
C2 C 0.34406(10) 0.3040(4) 0.59347(16) 0.0238(8) Uani 1 1 d . . . . .
H2A H 0.3449 0.4040 0.5984 0.029 Uiso 1 1 calc R U . . .
H2B H 0.3274 0.2810 0.5522 0.029 Uiso 1 1 calc R U . . .
C3 C 0.37935(9) 0.2465(4) 0.61288(15) 0.0198(7) Uani 1 1 d . . . . .
H3 H 0.3765 0.1613 0.5904 0.024 Uiso 1 1 calc R U . . .
C4 C 0.30274(10) 0.2504(4) 0.62854(18) 0.0248(8) Uani 1 1 d . . . . .
C5 C 0.27669(10) 0.1587(5) 0.59159(19) 0.0294(8) Uani 1 1 d . . . . .
C6 C 0.24484(11) 0.1744(5) 0.5862(2) 0.0361(10) Uani 1 1 d . . . . .
H6 H 0.2265 0.1157 0.5611 0.043 Uiso 1 1 calc R U . . .
C7 C 0.23967(12) 0.2752(6) 0.6174(2) 0.0417(11) Uani 1 1 d . . . . .
H7 H 0.2180 0.2833 0.6138 0.050 Uiso 1 1 calc R U . . .
C8 C 0.26543(12) 0.3630(5) 0.6530(2) 0.0387(11) Uani 1 1 d . . . . .
H8 H 0.2614 0.4304 0.6743 0.046 Uiso 1 1 calc R U . . .
C9 C 0.29776(11) 0.3546(5) 0.6586(2) 0.0312(9) Uani 1 1 d . . . . .
C10 C 0.28351(11) 0.0437(5) 0.5615(2) 0.0315(9) Uani 1 1 d . . . . .
H10 H 0.3023 0.0734 0.5552 0.038 Uiso 1 1 calc R U . . .
C11 C 0.25275(14) 0.0045(6) 0.5020(2) 0.0459(12) Uani 1 1 d . . . . .
H11A H 0.2347 -0.0332 0.5073 0.069 Uiso 1 1 calc R U . . .
H11B H 0.2597 -0.0637 0.4836 0.069 Uiso 1 1 calc R U . . .
H11C H 0.2441 0.0854 0.4771 0.069 Uiso 1 1 calc R U . . .
C12 C 0.29633(15) -0.0809(5) 0.6017(2) 0.0443(12) Uani 1 1 d . . . . .
H12A H 0.3164 -0.0556 0.6393 0.066 Uiso 1 1 calc R U . . .
H12B H 0.3026 -0.1529 0.5837 0.066 Uiso 1 1 calc R U . . .
H12C H 0.2782 -0.1139 0.6078 0.066 Uiso 1 1 calc R U . . .
C13 C 0.32518(12) 0.4603(5) 0.6957(2) 0.0370(10) Uani 1 1 d . . . . .
H13 H 0.3468 0.4332 0.6977 0.044 Uiso 1 1 calc R U . . .
C14 C 0.33215(17) 0.4653(7) 0.7578(3) 0.0548(14) Uani 1 1 d . . . . .
H14A H 0.3527 0.5200 0.7822 0.082 Uiso 1 1 calc R U . . .
H14B H 0.3357 0.3728 0.7735 0.082 Uiso 1 1 calc R U . . .
H14C H 0.3126 0.5065 0.7576 0.082 Uiso 1 1 calc R U . . .
C15 C 0.31457(17) 0.5990(6) 0.6665(3) 0.0553(15) Uani 1 1 d . . . . .
H15A H 0.2923 0.6240 0.6609 0.083 Uiso 1 1 calc R U . . .
H15B H 0.3129 0.5954 0.6286 0.083 Uiso 1 1 calc R U . . .
H15C H 0.3316 0.6670 0.6913 0.083 Uiso 1 1 calc R U . . .
C16 C 0.42368(9) 0.1567(4) 0.71792(16) 0.0229(7) Uani 1 1 d . . . . .
C17 C 0.44698(10) 0.2465(5) 0.76061(17) 0.0279(8) Uani 1 1 d . . . . .
C18 C 0.47826(12) 0.1924(6) 0.8035(2) 0.0399(11) Uani 1 1 d . . . . .
H18 H 0.4947 0.2504 0.8330 0.048 Uiso 1 1 calc R U . . .
C19 C 0.48576(12) 0.0565(6) 0.8038(2) 0.0450(13) Uani 1 1 d . . . . .
H19 H 0.5071 0.0220 0.8337 0.054 Uiso 1 1 calc R U . . .
C20 C 0.46244(13) -0.0301(6) 0.7608(2) 0.0411(11) Uani 1 1 d . . . . .
H20 H 0.4680 -0.1235 0.7615 0.049 Uiso 1 1 calc R U . . .
C21 C 0.43078(11) 0.0189(5) 0.71652(18) 0.0285(8) Uani 1 1 d . . . . .
C22 C 0.43854(12) 0.3952(5) 0.7625(2) 0.0348(10) Uani 1 1 d . . . . .
H22 H 0.4170 0.4169 0.7251 0.042 Uiso 1 1 calc R U . . .
C23 C 0.4320(2) 0.4185(7) 0.8121(3) 0.0611(17) Uani 1 1 d . . . . .
H23A H 0.4120 0.3657 0.8049 0.092 Uiso 1 1 calc R U . . .
H23B H 0.4278 0.5154 0.8142 0.092 Uiso 1 1 calc R U . . .
H23C H 0.4521 0.3895 0.8489 0.092 Uiso 1 1 calc R U . . .
C24 C 0.46661(16) 0.4883(7) 0.7675(3) 0.066(2) Uani 1 1 d . . . . .
H24A H 0.4877 0.4736 0.8052 0.099 Uiso 1 1 calc R U . . .
H24B H 0.4594 0.5834 0.7645 0.099 Uiso 1 1 calc R U . . .
H24C H 0.4708 0.4679 0.7359 0.099 Uiso 1 1 calc R U . . .
C25 C 0.40546(12) -0.0776(4) 0.66990(19) 0.0306(9) Uani 1 1 d . . . . .
H25 H 0.3837 -0.0263 0.6455 0.037 Uiso 1 1 calc R U . . .
C26 C 0.41874(17) -0.1192(6) 0.6304(3) 0.0473(13) Uani 1 1 d . . . . .
H26A H 0.4234 -0.0376 0.6147 0.071 Uiso 1 1 calc R U . . .
H26B H 0.4015 -0.1748 0.5981 0.071 Uiso 1 1 calc R U . . .
H26C H 0.4398 -0.1720 0.6529 0.071 Uiso 1 1 calc R U . . .
C27 C 0.39712(15) -0.2019(6) 0.6942(3) 0.0471(12) Uani 1 1 d . . . . .
H27A H 0.4178 -0.2566 0.7171 0.071 Uiso 1 1 calc R U . . .
H27B H 0.3796 -0.2566 0.6619 0.071 Uiso 1 1 calc R U . . .
H27C H 0.3885 -0.1725 0.7192 0.071 Uiso 1 1 calc R U . . .
C28 C 0.40419(10) 0.3388(4) 0.60795(16) 0.0212(7) Uani 1 1 d . . . . .
H28A H 0.4274 0.3004 0.6324 0.025 Uiso 1 1 calc R U . . .
H28B H 0.4040 0.4283 0.6247 0.025 Uiso 1 1 calc R U . . .
C29 C 0.36194(10) 0.4529(4) 0.49656(17) 0.0227(7) Uani 1 1 d . . . . .
C30 C 0.34204(11) 0.4385(4) 0.43609(18) 0.0271(8) Uani 1 1 d . . . . .
C31 C 0.31499(11) 0.5228(5) 0.39963(19) 0.0329(9) Uani 1 1 d . . . . .
C32 C 0.30574(12) 0.6282(5) 0.4225(2) 0.0365(10) Uani 1 1 d . . . . .
C33 C 0.32430(12) 0.6478(5) 0.4819(2) 0.0345(10) Uani 1 1 d . . . . .
C34 C 0.35151(11) 0.5634(4) 0.51659(19) 0.0274(8) Uani 1 1 d . . . . .
C35 C 0.39690(10) 0.2091(4) 0.51722(16) 0.0222(7) Uani 1 1 d . . . . .
C36 C 0.42651(11) 0.1395(4) 0.52976(17) 0.0269(8) Uani 1 1 d . . . . .
C37 C 0.42741(12) 0.0055(5) 0.51484(19) 0.0331(9) Uani 1 1 d . . . . .
C38 C 0.39793(14) -0.0677(5) 0.4849(2) 0.0369(10) Uani 1 1 d . . . . .
C39 C 0.36785(12) -0.0066(4) 0.47234(19) 0.0314(9) Uani 1 1 d . . . . .
C40 C 0.36815(10) 0.1267(4) 0.48929(18) 0.0258(8) Uani 1 1 d . . . . .
C41 C 0.42745(10) 0.4600(4) 0.54191(17) 0.0223(7) Uani 1 1 d . . . . .
C42 C 0.43278(11) 0.4603(5) 0.49578(18) 0.0278(8) Uani 1 1 d . . . . .
C43 C 0.45603(12) 0.5428(5) 0.4913(2) 0.0322(9) Uani 1 1 d . . . . .
C44 C 0.47555(11) 0.6328(4) 0.5354(2) 0.0300(9) Uani 1 1 d . . . . .
C45 C 0.47159(10) 0.6381(4) 0.58242(19) 0.0277(8) Uani 1 1 d . . . . .
C46 C 0.44806(10) 0.5534(4) 0.58529(17) 0.0238(8) Uani 1 1 d . . . . .
C47 C 0.39255(19) -0.1457(7) 0.8473(3) 0.0641(18) Uani 1 1 d . . . . .
H47A H 0.3879 -0.1923 0.8752 0.077 Uiso 1 1 calc R U . A 1
H47B H 0.3771 -0.1837 0.8079 0.077 Uiso 1 1 calc R U . A 1
C48 C 0.42714(13) -0.1643(6) 0.8638(3) 0.0490(14) Uani 1 1 d . . . . .
H48A H 0.4289 -0.1600 0.8285 0.059 Uiso 1 1 calc R U . . .
H48B H 0.4347 -0.2559 0.8811 0.059 Uiso 1 1 calc R U . . .
C49 C 0.45040(17) -0.0601(8) 0.9065(3) 0.0616(18) Uani 1 1 d . . . . .
H49A H 0.4725 -0.0606 0.9079 0.074 Uiso 1 1 calc R U . . .
H49B H 0.4550 -0.0835 0.9459 0.074 Uiso 1 1 calc R U . . .
C50 C 0.43440(18) 0.0844(8) 0.8896(3) 0.0629(19) Uani 1 1 d . . . . .
H50A H 0.4408 0.1320 0.8641 0.075 Uiso 1 1 calc R U . A 1
H50B H 0.4410 0.1408 0.9244 0.075 Uiso 1 1 calc R U . A 1
C51 C 0.2850(2) 0.9717(12) 0.2411(4) 0.092(3) Uani 1 1 d . . . . .
H51A H 0.2616 0.9784 0.2067 0.111 Uiso 1 1 calc R U . . .
H51B H 0.2998 0.9304 0.2282 0.111 Uiso 1 1 calc R U . . .
Cl1 Cl 0.28443(11) 0.8689(4) 0.29106(16) 0.1284(12) Uani 1 1 d . . . . .
Cl2 Cl 0.29959(9) 1.1309(4) 0.2669(2) 0.1456(16) Uani 1 1 d . . . . .
F1 F 0.34839(7) 0.3388(3) 0.40845(10) 0.0357(6) Uani 1 1 d . . . . .
F2 F 0.29717(8) 0.4998(4) 0.34183(12) 0.0502(8) Uani 1 1 d . . . . .
F3 F 0.27898(8) 0.7077(4) 0.38776(16) 0.0555(9) Uani 1 1 d . . . . .
F4 F 0.31593(8) 0.7499(3) 0.50559(15) 0.0481(7) Uani 1 1 d . . . . .
F5 F 0.36875(7) 0.5968(3) 0.57366(12) 0.0350(6) Uani 1 1 d . . . . .
F6 F 0.45735(6) 0.2028(3) 0.55930(11) 0.0346(6) Uani 1 1 d . . . . .
F7 F 0.45757(8) -0.0539(3) 0.52993(14) 0.0480(8) Uani 1 1 d . . . . .
F8 F 0.39837(10) -0.1987(3) 0.47131(15) 0.0515(8) Uani 1 1 d . . . . .
F9 F 0.33840(8) -0.0773(3) 0.44403(14) 0.0462(7) Uani 1 1 d . . . . .
F10 F 0.33770(6) 0.1753(3) 0.47827(11) 0.0321(5) Uani 1 1 d . . . . .
F11 F 0.41491(8) 0.3755(3) 0.45016(12) 0.0420(7) Uani 1 1 d . . . . .
F12 F 0.45961(9) 0.5352(4) 0.44482(14) 0.0478(7) Uani 1 1 d . . . . .
F13 F 0.49793(7) 0.7142(3) 0.53144(14) 0.0429(7) Uani 1 1 d . . . . .
F14 F 0.49031(7) 0.7265(3) 0.62595(12) 0.0386(6) Uani 1 1 d . . . . .
F15 F 0.44639(7) 0.5685(3) 0.63354(11) 0.0334(5) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au1 C1 2.012(3) . ?
Au1 S1 2.3043(12) . ?
S1 C47 1.838(8) . ?
S1 C50 1.957(8) . ?
Au1B C1 1.985(4) . ?
Au1B S1B 2.3043(12) . ?
B1 C35 1.654(6) . ?
B1 C41 1.661(6) . ?
B1 C28 1.664(5) . ?
B1 C29 1.674(6) . ?
N1 C1 1.332(5) . ?
N1 C4 1.439(5) . ?
N1 C2 1.482(5) . ?
N2 C1 1.336(5) . ?
N2 C16 1.446(5) . ?
N2 C3 1.505(4) . ?
C2 C3 1.524(5) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C28 1.513(5) . ?
C3 H3 1.0000 . ?
C4 C9 1.393(6) . ?
C4 C5 1.411(6) . ?
C5 C6 1.396(6) . ?
C5 C10 1.513(7) . ?
C6 C7 1.393(8) . ?
C6 H6 0.9500 . ?
C7 C8 1.371(8) . ?
C7 H7 0.9500 . ?
C8 C9 1.409(6) . ?
C8 H8 0.9500 . ?
C9 C13 1.533(7) . ?
C10 C11 1.532(6) . ?
C10 C12 1.533(6) . ?
C10 H10 1.0000 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C15 1.522(8) . ?
C13 C14 1.523(8) . ?
C13 H13 1.0000 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C21 1.398(6) . ?
C16 C17 1.400(6) . ?
C17 C18 1.395(6) . ?
C17 C22 1.520(7) . ?
C18 C19 1.378(9) . ?
C18 H18 0.9500 . ?
C19 C20 1.384(8) . ?
C19 H19 0.9500 . ?
C20 C21 1.399(6) . ?
C20 H20 0.9500 . ?
C21 C25 1.518(6) . ?
C22 C23 1.520(8) . ?
C22 C24 1.526(8) . ?
C22 H22 1.0000 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C27 1.523(7) . ?
C25 C26 1.525(7) . ?
C25 H25 1.0000 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.395(6) . ?
C29 C34 1.400(6) . ?
C30 F1 1.348(5) . ?
C30 C31 1.386(6) . ?
C31 F2 1.345(5) . ?
C31 C32 1.377(8) . ?
C32 F3 1.340(5) . ?
C32 C33 1.376(8) . ?
C33 F4 1.345(6) . ?
C33 C34 1.380(6) . ?
C34 F5 1.349(5) . ?
C35 C40 1.388(6) . ?
C35 C36 1.394(6) . ?
C36 F6 1.359(5) . ?
C36 C37 1.384(6) . ?
C37 F7 1.352(6) . ?
C37 C38 1.363(7) . ?
C38 F8 1.342(5) . ?
C38 C39 1.374(7) . ?
C39 F9 1.347(5) . ?
C39 C40 1.384(6) . ?
C40 F10 1.353(5) . ?
C41 C42 1.379(6) . ?
C41 C46 1.396(5) . ?
C42 F11 1.350(5) . ?
C42 C43 1.391(6) . ?
C43 F12 1.341(5) . ?
C43 C44 1.372(7) . ?
C44 F13 1.345(5) . ?
C44 C45 1.365(7) . ?
C45 F14 1.347(5) . ?
C45 C46 1.393(6) . ?
C46 F15 1.343(5) . ?
C47 C48 1.417(10) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 C49 1.494(10) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 C50 1.554(9) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 Cl1 1.689(10) . ?
C51 Cl2 1.701(12) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Au1 S1 172.28(11) . . ?
C47 S1 C50 94.9(3) . . ?
C47 S1 Au1 106.0(2) . . ?
C50 S1 Au1 99.28(19) . . ?
C1 Au1B S1B 176.58(17) . . ?
C35 B1 C41 111.6(3) . . ?
C35 B1 C28 103.7(3) . . ?
C41 B1 C28 112.4(3) . . ?
C35 B1 C29 112.9(3) . . ?
C41 B1 C29 101.6(3) . . ?
C28 B1 C29 115.1(3) . . ?
C1 N1 C4 124.3(3) . . ?
C1 N1 C2 110.6(3) . . ?
C4 N1 C2 122.7(3) . . ?
C1 N2 C16 120.4(3) . . ?
C1 N2 C3 111.4(3) . . ?
C16 N2 C3 125.8(3) . . ?
N1 C1 N2 109.4(3) . . ?
N1 C1 Au1B 117.6(3) . . ?
N2 C1 Au1B 132.9(3) . . ?
N1 C1 Au1 130.7(3) . . ?
N2 C1 Au1 119.9(3) . . ?
N1 C2 C3 102.4(3) . . ?
N1 C2 H2A 111.3 . . ?
C3 C2 H2A 111.3 . . ?
N1 C2 H2B 111.3 . . ?
C3 C2 H2B 111.3 . . ?
H2A C2 H2B 109.2 . . ?
N2 C3 C28 113.8(3) . . ?
N2 C3 C2 99.3(3) . . ?
C28 C3 C2 117.3(3) . . ?
N2 C3 H3 108.7 . . ?
C28 C3 H3 108.7 . . ?
C2 C3 H3 108.7 . . ?
C9 C4 C5 123.0(4) . . ?
C9 C4 N1 119.8(4) . . ?
C5 C4 N1 117.2(4) . . ?
C6 C5 C4 117.3(4) . . ?
C6 C5 C10 121.3(4) . . ?
C4 C5 C10 121.3(4) . . ?
C7 C6 C5 120.6(4) . . ?
C7 C6 H6 119.7 . . ?
C5 C6 H6 119.7 . . ?
C8 C7 C6 121.0(4) . . ?
C8 C7 H7 119.5 . . ?
C6 C7 H7 119.5 . . ?
C7 C8 C9 120.8(5) . . ?
C7 C8 H8 119.6 . . ?
C9 C8 H8 119.6 . . ?
C4 C9 C8 117.3(4) . . ?
C4 C9 C13 123.4(4) . . ?
C8 C9 C13 119.3(4) . . ?
C5 C10 C11 114.3(4) . . ?
C5 C10 C12 109.4(4) . . ?
C11 C10 C12 109.9(4) . . ?
C5 C10 H10 107.7 . . ?
C11 C10 H10 107.7 . . ?
C12 C10 H10 107.7 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C15 C13 C14 111.3(5) . . ?
C15 C13 C9 109.8(4) . . ?
C14 C13 C9 111.7(5) . . ?
C15 C13 H13 108.0 . . ?
C14 C13 H13 108.0 . . ?
C9 C13 H13 108.0 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C21 C16 C17 122.9(4) . . ?
C21 C16 N2 119.0(4) . . ?
C17 C16 N2 118.1(4) . . ?
C18 C17 C16 117.0(4) . . ?
C18 C17 C22 120.6(4) . . ?
C16 C17 C22 122.3(4) . . ?
C19 C18 C17 121.4(5) . . ?
C19 C18 H18 119.3 . . ?
C17 C18 H18 119.3 . . ?
C18 C19 C20 120.6(4) . . ?
C18 C19 H19 119.7 . . ?
C20 C19 H19 119.7 . . ?
C19 C20 C21 120.4(5) . . ?
C19 C20 H20 119.8 . . ?
C21 C20 H20 119.8 . . ?
C16 C21 C20 117.6(4) . . ?
C16 C21 C25 122.6(4) . . ?
C20 C21 C25 119.7(4) . . ?
C17 C22 C23 110.0(4) . . ?
C17 C22 C24 111.3(5) . . ?
C23 C22 C24 111.7(5) . . ?
C17 C22 H22 107.9 . . ?
C23 C22 H22 107.9 . . ?
C24 C22 H22 107.9 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C21 C25 C27 113.8(4) . . ?
C21 C25 C26 109.3(4) . . ?
C27 C25 C26 111.1(4) . . ?
C21 C25 H25 107.5 . . ?
C27 C25 H25 107.5 . . ?
C26 C25 H25 107.5 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C3 C28 B1 116.8(3) . . ?
C3 C28 H28A 108.1 . . ?
B1 C28 H28A 108.1 . . ?
C3 C28 H28B 108.1 . . ?
B1 C28 H28B 108.1 . . ?
H28A C28 H28B 107.3 . . ?
C30 C29 C34 112.2(4) . . ?
C30 C29 B1 125.9(4) . . ?
C34 C29 B1 121.5(3) . . ?
F1 C30 C31 114.5(4) . . ?
F1 C30 C29 121.0(4) . . ?
C31 C30 C29 124.4(4) . . ?
F2 C31 C32 119.8(4) . . ?
F2 C31 C30 119.9(5) . . ?
C32 C31 C30 120.3(4) . . ?
F3 C32 C33 121.0(5) . . ?
F3 C32 C31 120.7(5) . . ?
C33 C32 C31 118.2(4) . . ?
F4 C33 C32 119.7(4) . . ?
F4 C33 C34 120.6(5) . . ?
C32 C33 C34 119.7(4) . . ?
F5 C34 C33 114.3(4) . . ?
F5 C34 C29 120.6(4) . . ?
C33 C34 C29 125.1(4) . . ?
C40 C35 C36 111.9(4) . . ?
C40 C35 B1 124.5(4) . . ?
C36 C35 B1 123.1(3) . . ?
F6 C36 C37 115.3(4) . . ?
F6 C36 C35 120.0(4) . . ?
C37 C36 C35 124.7(4) . . ?
F7 C37 C38 119.5(4) . . ?
F7 C37 C36 120.2(4) . . ?
C38 C37 C36 120.3(4) . . ?
F8 C38 C37 121.2(5) . . ?
F8 C38 C39 120.5(5) . . ?
C37 C38 C39 118.2(4) . . ?
F9 C39 C38 119.6(4) . . ?
F9 C39 C40 120.7(4) . . ?
C38 C39 C40 119.7(4) . . ?
F10 C40 C39 115.4(4) . . ?
F10 C40 C35 119.4(4) . . ?
C39 C40 C35 125.1(4) . . ?
C42 C41 C46 112.9(4) . . ?
C42 C41 B1 121.6(3) . . ?
C46 C41 B1 125.4(4) . . ?
F11 C42 C41 120.4(4) . . ?
F11 C42 C43 114.4(4) . . ?
C41 C42 C43 125.2(4) . . ?
F12 C43 C44 119.8(4) . . ?
F12 C43 C42 120.9(4) . . ?
C44 C43 C42 119.2(4) . . ?
F13 C44 C45 121.4(4) . . ?
F13 C44 C43 119.9(4) . . ?
C45 C44 C43 118.8(4) . . ?
F14 C45 C44 119.7(4) . . ?
F14 C45 C46 120.0(4) . . ?
C44 C45 C46 120.3(4) . . ?
F15 C46 C45 114.7(4) . . ?
F15 C46 C41 121.6(4) . . ?
C45 C46 C41 123.7(4) . . ?
C48 C47 S1 106.9(5) . . ?
C48 C47 H47A 110.3 . . ?
S1 C47 H47A 110.3 . . ?
C48 C47 H47B 110.3 . . ?
S1 C47 H47B 110.3 . . ?
H47A C47 H47B 108.6 . . ?
C47 C48 C49 112.8(6) . . ?
C47 C48 H48A 109.0 . . ?
C49 C48 H48A 109.0 . . ?
C47 C48 H48B 109.0 . . ?
C49 C48 H48B 109.0 . . ?
H48A C48 H48B 107.8 . . ?
C48 C49 C50 111.3(5) . . ?
C48 C49 H49A 109.4 . . ?
C50 C49 H49A 109.4 . . ?
C48 C49 H49B 109.4 . . ?
C50 C49 H49B 109.4 . . ?
H49A C49 H49B 108.0 . . ?
C49 C50 S1 100.3(5) . . ?
C49 C50 H50A 111.7 . . ?
S1 C50 H50A 111.7 . . ?
C49 C50 H50B 111.7 . . ?
S1 C50 H50B 111.7 . . ?
H50A C50 H50B 109.5 . . ?
Cl1 C51 Cl2 113.1(6) . . ?
Cl1 C51 H51A 109.0 . . ?
Cl2 C51 H51A 109.0 . . ?
Cl1 C51 H51B 109.0 . . ?
Cl2 C51 H51B 109.0 . . ?
H51A C51 H51B 107.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C4 N1 C1 N2 -170.7(4) . . . . ?
C2 N1 C1 N2 -8.1(4) . . . . ?
C4 N1 C1 Au1B 6.5(5) . . . . ?
C2 N1 C1 Au1B 169.1(3) . . . . ?
C4 N1 C1 Au1 8.3(6) . . . . ?
C2 N1 C1 Au1 170.9(3) . . . . ?
C16 N2 C1 N1 -173.3(3) . . . . ?
C3 N2 C1 N1 -9.8(4) . . . . ?
C16 N2 C1 Au1B 10.0(6) . . . . ?
C3 N2 C1 Au1B 173.5(3) . . . . ?
C16 N2 C1 Au1 7.5(5) . . . . ?
C3 N2 C1 Au1 171.0(2) . . . . ?
C1 N1 C2 C3 21.8(4) . . . . ?
C4 N1 C2 C3 -175.2(4) . . . . ?
C1 N2 C3 C28 147.6(3) . . . . ?
C16 N2 C3 C28 -50.0(5) . . . . ?
C1 N2 C3 C2 22.3(4) . . . . ?
C16 N2 C3 C2 -175.3(4) . . . . ?
N1 C2 C3 N2 -24.5(4) . . . . ?
N1 C2 C3 C28 -147.4(3) . . . . ?
C1 N1 C4 C9 70.7(5) . . . . ?
C2 N1 C4 C9 -89.9(5) . . . . ?
C1 N1 C4 C5 -110.8(5) . . . . ?
C2 N1 C4 C5 88.6(5) . . . . ?
C9 C4 C5 C6 -0.7(6) . . . . ?
N1 C4 C5 C6 -179.2(4) . . . . ?
C9 C4 C5 C10 -177.6(4) . . . . ?
N1 C4 C5 C10 3.9(6) . . . . ?
C4 C5 C6 C7 -1.3(7) . . . . ?
C10 C5 C6 C7 175.6(4) . . . . ?
C5 C6 C7 C8 1.3(8) . . . . ?
C6 C7 C8 C9 0.8(8) . . . . ?
C5 C4 C9 C8 2.7(6) . . . . ?
N1 C4 C9 C8 -178.9(4) . . . . ?
C5 C4 C9 C13 -175.9(4) . . . . ?
N1 C4 C9 C13 2.5(6) . . . . ?
C7 C8 C9 C4 -2.7(7) . . . . ?
C7 C8 C9 C13 176.0(5) . . . . ?
C6 C5 C10 C11 34.7(6) . . . . ?
C4 C5 C10 C11 -148.5(4) . . . . ?
C6 C5 C10 C12 -89.0(5) . . . . ?
C4 C5 C10 C12 87.7(5) . . . . ?
C4 C9 C13 C15 110.8(5) . . . . ?
C8 C9 C13 C15 -67.8(6) . . . . ?
C4 C9 C13 C14 -125.3(5) . . . . ?
C8 C9 C13 C14 56.1(6) . . . . ?
C1 N2 C16 C21 81.0(5) . . . . ?
C3 N2 C16 C21 -79.9(5) . . . . ?
C1 N2 C16 C17 -97.0(5) . . . . ?
C3 N2 C16 C17 102.0(5) . . . . ?
C21 C16 C17 C18 -0.9(6) . . . . ?
N2 C16 C17 C18 177.1(4) . . . . ?
C21 C16 C17 C22 -178.3(4) . . . . ?
N2 C16 C17 C22 -0.3(6) . . . . ?
C16 C17 C18 C19 -0.2(7) . . . . ?
C22 C17 C18 C19 177.2(5) . . . . ?
C17 C18 C19 C20 0.8(9) . . . . ?
C18 C19 C20 C21 -0.3(9) . . . . ?
C17 C16 C21 C20 1.4(7) . . . . ?
N2 C16 C21 C20 -176.6(4) . . . . ?
C17 C16 C21 C25 -179.7(4) . . . . ?
N2 C16 C21 C25 2.4(6) . . . . ?
C19 C20 C21 C16 -0.8(8) . . . . ?
C19 C20 C21 C25 -179.8(5) . . . . ?
C18 C17 C22 C23 -71.6(6) . . . . ?
C16 C17 C22 C23 105.7(5) . . . . ?
C18 C17 C22 C24 52.8(6) . . . . ?
C16 C17 C22 C24 -129.9(5) . . . . ?
C16 C21 C25 C27 -124.4(5) . . . . ?
C20 C21 C25 C27 54.5(6) . . . . ?
C16 C21 C25 C26 110.7(5) . . . . ?
C20 C21 C25 C26 -70.3(6) . . . . ?
N2 C3 C28 B1 170.0(3) . . . . ?
C2 C3 C28 B1 -74.8(4) . . . . ?
C35 B1 C28 C3 -56.1(4) . . . . ?
C41 B1 C28 C3 -176.7(3) . . . . ?
C29 B1 C28 C3 67.7(4) . . . . ?
C35 B1 C29 C30 -30.4(5) . . . . ?
C41 B1 C29 C30 89.2(4) . . . . ?
C28 B1 C29 C30 -149.1(4) . . . . ?
C35 B1 C29 C34 157.4(4) . . . . ?
C41 B1 C29 C34 -83.0(4) . . . . ?
C28 B1 C29 C34 38.7(5) . . . . ?
C34 C29 C30 F1 179.2(4) . . . . ?
B1 C29 C30 F1 6.4(6) . . . . ?
C34 C29 C30 C31 -0.1(6) . . . . ?
B1 C29 C30 C31 -172.9(4) . . . . ?
F1 C30 C31 F2 1.1(6) . . . . ?
C29 C30 C31 F2 -179.5(4) . . . . ?
F1 C30 C31 C32 179.6(4) . . . . ?
C29 C30 C31 C32 -1.0(7) . . . . ?
F2 C31 C32 F3 0.5(7) . . . . ?
C30 C31 C32 F3 -178.0(4) . . . . ?
F2 C31 C32 C33 179.3(4) . . . . ?
C30 C31 C32 C33 0.8(7) . . . . ?
F3 C32 C33 F4 -1.3(7) . . . . ?
C31 C32 C33 F4 180.0(4) . . . . ?
F3 C32 C33 C34 179.3(4) . . . . ?
C31 C32 C33 C34 0.5(7) . . . . ?
F4 C33 C34 F5 -2.6(6) . . . . ?
C32 C33 C34 F5 176.8(4) . . . . ?
F4 C33 C34 C29 178.7(4) . . . . ?
C32 C33 C34 C29 -1.8(7) . . . . ?
C30 C29 C34 F5 -177.0(4) . . . . ?
B1 C29 C34 F5 -3.9(6) . . . . ?
C30 C29 C34 C33 1.6(6) . . . . ?
B1 C29 C34 C33 174.7(4) . . . . ?
C41 B1 C35 C40 -152.0(4) . . . . ?
C28 B1 C35 C40 86.9(4) . . . . ?
C29 B1 C35 C40 -38.3(5) . . . . ?
C41 B1 C35 C36 37.0(5) . . . . ?
C28 B1 C35 C36 -84.2(4) . . . . ?
C29 B1 C35 C36 150.7(4) . . . . ?
C40 C35 C36 F6 -177.2(4) . . . . ?
B1 C35 C36 F6 -5.2(6) . . . . ?
C40 C35 C36 C37 1.9(6) . . . . ?
B1 C35 C36 C37 173.9(4) . . . . ?
F6 C36 C37 F7 0.4(6) . . . . ?
C35 C36 C37 F7 -178.8(4) . . . . ?
F6 C36 C37 C38 -179.8(4) . . . . ?
C35 C36 C37 C38 1.1(7) . . . . ?
F7 C37 C38 F8 1.5(7) . . . . ?
C36 C37 C38 F8 -178.4(4) . . . . ?
F7 C37 C38 C39 177.3(4) . . . . ?
C36 C37 C38 C39 -2.5(7) . . . . ?
F8 C38 C39 F9 -2.6(7) . . . . ?
C37 C38 C39 F9 -178.5(4) . . . . ?
F8 C38 C39 C40 176.8(4) . . . . ?
C37 C38 C39 C40 1.0(7) . . . . ?
F9 C39 C40 F10 3.5(6) . . . . ?
C38 C39 C40 F10 -176.0(4) . . . . ?
F9 C39 C40 C35 -178.2(4) . . . . ?
C38 C39 C40 C35 2.3(7) . . . . ?
C36 C35 C40 F10 174.7(4) . . . . ?
B1 C35 C40 F10 2.8(6) . . . . ?
C36 C35 C40 C39 -3.6(6) . . . . ?
B1 C35 C40 C39 -175.5(4) . . . . ?
C35 B1 C41 C42 44.1(5) . . . . ?
C28 B1 C41 C42 160.0(4) . . . . ?
C29 B1 C41 C42 -76.5(4) . . . . ?
C35 B1 C41 C46 -140.6(4) . . . . ?
C28 B1 C41 C46 -24.6(5) . . . . ?
C29 B1 C41 C46 98.9(4) . . . . ?
C46 C41 C42 F11 179.8(4) . . . . ?
B1 C41 C42 F11 -4.3(6) . . . . ?
C46 C41 C42 C43 0.2(7) . . . . ?
B1 C41 C42 C43 176.1(4) . . . . ?
F11 C42 C43 F12 -0.1(7) . . . . ?
C41 C42 C43 F12 179.5(4) . . . . ?
F11 C42 C43 C44 -180.0(4) . . . . ?
C41 C42 C43 C44 -0.3(7) . . . . ?
F12 C43 C44 F13 0.8(7) . . . . ?
C42 C43 C44 F13 -179.4(4) . . . . ?
F12 C43 C44 C45 -179.6(4) . . . . ?
C42 C43 C44 C45 0.2(7) . . . . ?
F13 C44 C45 F14 0.1(7) . . . . ?
C43 C44 C45 F14 -179.5(4) . . . . ?
F13 C44 C45 C46 179.6(4) . . . . ?
C43 C44 C45 C46 -0.1(7) . . . . ?
F14 C45 C46 F15 -0.3(6) . . . . ?
C44 C45 C46 F15 -179.7(4) . . . . ?
F14 C45 C46 C41 179.4(4) . . . . ?
C44 C45 C46 C41 0.0(7) . . . . ?
C42 C41 C46 F15 179.6(4) . . . . ?
B1 C41 C46 F15 3.9(6) . . . . ?
C42 C41 C46 C45 0.0(6) . . . . ?
B1 C41 C46 C45 -175.7(4) . . . . ?
C50 S1 C47 C48 -13.2(5) . . . . ?
Au1 S1 C47 C48 87.9(5) . . . . ?
S1 C47 C48 C49 33.4(7) . . . . ?
C47 C48 C49 C50 -42.9(8) . . . . ?
C48 C49 C50 S1 27.9(6) . . . . ?

_refine_diff_density_max         1.815
_refine_diff_density_min         -1.495
_refine_diff_density_rms         0.128


_vrf_PLAT431_058rmjc15           
;
PROBLEM: Short Inter HL..A  Contact Cl1    ..  S1B      
RESPONSE: This short intermolecular distance appears between the chlorine 
atoms of the dichloromethane solvent molecule, whose disorder has not been
 modeled, and the sulfur atom of the tht ligand from the second component
 of the main metallic fragment. This minor component only accounts for 
around 20% of the molecule. In fact, only the heavy gold and sulfur atoms 
could be located in the electron density map and their occupancies refined.
 Thus, this short contacts are unrealistic since the position of the 
solvent molecule in the minor component of the structure has not even been
 determined
;
####################################################################### 
# 
# 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_352RMRT15
_database_code_depnum_ccdc_archive 'CCDC 1838445'
_audit_update_record             
;
2018-04-19 deposited with the CCDC.
2018-05-11 downloaded from the CCDC.
;
_audit_creation_date             2015-03-02
_audit_creation_method           CRYSTALS_ver_14.43

_oxford_structure_analysis_title '352RMRT15 in P -1'
_chemical_name_systematic        .
_chemical_melting_point          .


_cell_length_a                   10.2855(3)
_cell_length_b                   18.7038(6)
_cell_length_c                   18.8973(6)
_cell_angle_alpha                65.703(3)
_cell_angle_beta                 86.873(2)
_cell_angle_gamma                75.689(2)
_cell_volume                     3206.01(19)

_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 0.0181 0.0091 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 0.0311 0.0180 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'
Ag 0.1306 4.2820 19.2808 0.6446 16.6885 7.4726 4.8045 24.6605 1.0463 99.8156
5.1790 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Cl 0.3639 0.7018 11.4604 0.0104 7.1964 1.1662 6.2556 18.5194 1.6455 47.7784
-9.5574 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
P 0.2955 0.4335 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'
B 0.0090 0.0039 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'
F 0.0727 0.0534 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'


_cell_formula_units_Z            2

# Given Formula = C80 H80 Ag0.50 B0.50 Cl0.50 F7.50 N8 P0.50 
# Dc =      1.44 Fooo =   1424.00 Mu =     22.80 M =   1388.61
# Found Formula = C70 H59 Ag1 B1 Cl1 F15 N2 P1 
# Dc =      1.45 FOOO =   1424.00 Mu =     38.99 M =   1398.33

_chemical_formula_sum            'C70 H59 Ag1 B1 Cl1 F15 N2 P1'
_chemical_formula_moiety         'C70 H59 Ag1 B1 Cl1 F15 N2 P1'
_chemical_compound_source        .
_chemical_formula_weight         1398.33


_cell_measurement_reflns_used    19414
_cell_measurement_theta_min      4
_cell_measurement_theta_max      76
_cell_measurement_temperature    150

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_min          0.120
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_max          0.310

_exptl_crystal_density_diffrn    1.448
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             1424
_exptl_absorpt_coefficient_mu    3.899

# Sheldrick geometric approximatio 0.38 0.63 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlis, (Oxford Diffraction, 2002)'
_exptl_absorpt_correction_T_min  0.38
_exptl_absorpt_correction_T_max  0.63
_diffrn_measurement_device_type  'Oxford Diffraction SuperNova'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54180
_diffrn_measurement_method       ω

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'SuperNova, (Oxford Diffraction, 2010)'
_computing_cell_refinement       'CrysAlis, (Oxford Diffraction, 2002)'
_computing_data_reduction        'CrysAlis, (Oxford Diffraction, 2002)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_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      150
_diffrn_reflns_number            37163
_reflns_number_total             13256
_diffrn_reflns_av_R_equivalents  0.048
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 13256 
# Theoretical number of reflections is about 26798 


_diffrn_reflns_theta_min         2.846
_diffrn_reflns_theta_max         76.059
_diffrn_measured_fraction_theta_max 0.991

_diffrn_reflns_theta_full        74.538
_diffrn_measured_fraction_theta_full 0.995


_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_reflns_limit_h_min              -12
_reflns_limit_h_max              12
_reflns_limit_k_min              -20
_reflns_limit_k_max              23
_reflns_limit_l_min              0
_reflns_limit_l_max              23

_oxford_diffrn_Wilson_B_factor   2.59
_oxford_diffrn_Wilson_scale      0.09

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

_refine_diff_density_min         -1.14
_refine_diff_density_max         1.28


# 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 
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_refine_ls_number_reflns         13209
_refine_ls_number_restraints     0
_refine_ls_number_parameters     820
_oxford_refine_ls_R_factor_ref   0.0486
_refine_ls_wR_factor_ref         0.1232
_refine_ls_goodness_of_fit_ref   0.9981
_refine_ls_shift/su_max          0.0010150
_refine_ls_shift/su_mean         0.0000292


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        13209
_refine_ls_R_factor_all          0.0486
_refine_ls_wR_factor_all         0.1232

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                12461
_refine_ls_R_factor_gt           0.0465
_refine_ls_wR_factor_gt          0.1202

# 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 Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.08P)² + 2.79P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;

# 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
Ag1 Ag 1.140721(18) 0.145758(10) 0.164840(10) 0.0310 1.0000 Uani . . . . . .
Cl2 Cl 1.28753(10) 0.06277(5) 0.11699(5) 0.0576 1.0000 Uani . . . . . .
C5 C 1.0166(2) 0.22326(14) 0.20665(13) 0.0243 1.0000 Uani . . . . . .
N8 N 0.8876(2) 0.22758(13) 0.22319(12) 0.0275 1.0000 Uani . . . . . .
C9 C 0.8273(2) 0.29660(16) 0.24344(16) 0.0313 1.0000 Uani . . . . . .
C10 C 0.9522(3) 0.31366(15) 0.26783(15) 0.0298 1.0000 Uani . . . . . .
N11 N 1.0546(2) 0.27972(12) 0.22134(12) 0.0270 1.0000 Uani . . . . . .
C12 C 1.1926(2) 0.28324(15) 0.22262(14) 0.0276 1.0000 Uani . . . . . .
C13 C 1.2384(3) 0.34033(16) 0.15799(16) 0.0319 1.0000 Uani . . . . . .
C14 C 1.1509(3) 0.39464(17) 0.08447(16) 0.0355 1.0000 Uani . . . . . .
C15 C 1.1756(4) 0.3571(2) 0.0253(2) 0.0538 1.0000 Uani . . . . . .
C16 C 1.1721(4) 0.48021(19) 0.0489(2) 0.0501 1.0000 Uani . . . . . .
C17 C 1.3719(3) 0.34350(19) 0.1615(2) 0.0447 1.0000 Uani . . . . . .
C18 C 1.4554(3) 0.2931(2) 0.2262(2) 0.0502 1.0000 Uani . . . . . .
C19 C 1.4088(3) 0.2373(2) 0.2889(2) 0.0443 1.0000 Uani . . . . . .
C20 C 1.2766(3) 0.23028(17) 0.28879(16) 0.0350 1.0000 Uani . . . . . .
C21 C 1.2321(3) 0.1648(2) 0.35743(17) 0.0455 1.0000 Uani . . . . . .
C22 C 1.3124(4) 0.0802(2) 0.3662(2) 0.0618 1.0000 Uani . . . . . .
C23 C 1.2432(4) 0.1769(3) 0.4319(2) 0.0726 1.0000 Uani . . . . . .
C24 C 0.9400(3) 0.40144(16) 0.25108(15) 0.0314 1.0000 Uani . . . . . .
B25 B 0.8408(3) 0.43616(17) 0.30897(17) 0.0287 1.0000 Uani . . . . . .
C26 C 0.9067(3) 0.38039(15) 0.39909(16) 0.0312 1.0000 Uani . . . . . .
C27 C 0.8928(3) 0.30198(16) 0.44425(17) 0.0345 1.0000 Uani . . . . . .
F28 F 0.81314(18) 0.26932(10) 0.41809(10) 0.0403 1.0000 Uani . . . . . .
C29 C 0.9574(3) 0.25243(17) 0.51636(18) 0.0416 1.0000 Uani . . . . . .
F30 F 0.9401(2) 0.17676(11) 0.55476(12) 0.0556 1.0000 Uani . . . . . .
C31 C 1.0420(3) 0.2788(2) 0.54802(18) 0.0470 1.0000 Uani . . . . . .
F32 F 1.1065(2) 0.23110(14) 0.61794(12) 0.0685 1.0000 Uani . . . . . .
C33 C 1.0629(3) 0.3552(2) 0.50615(19) 0.0474 1.0000 Uani . . . . . .
C34 C 0.9956(3) 0.40241(17) 0.43403(18) 0.0398 1.0000 Uani . . . . . .
F35 F 1.0255(2) 0.47507(11) 0.39740(12) 0.0562 1.0000 Uani . . . . . .
F36 F 1.1435(3) 0.38376(15) 0.53538(13) 0.0718 1.0000 Uani . . . . . .
C37 C 0.6795(3) 0.43786(16) 0.30023(16) 0.0318 1.0000 Uani . . . . . .
C38 C 0.5910(3) 0.41459(18) 0.35892(18) 0.0377 1.0000 Uani . . . . . .
F39 F 0.63189(18) 0.38515(12) 0.43439(10) 0.0459 1.0000 Uani . . . . . .
C40 C 0.4560(3) 0.4213(2) 0.3473(2) 0.0471 1.0000 Uani . . . . . .
F41 F 0.3795(2) 0.39419(15) 0.40783(15) 0.0637 1.0000 Uani . . . . . .
C42 C 0.3989(3) 0.4561(2) 0.2733(2) 0.0517 1.0000 Uani . . . . . .
F43 F 0.2683(2) 0.46478(17) 0.26007(18) 0.0764 1.0000 Uani . . . . . .
C44 C 0.4795(3) 0.48359(19) 0.2124(2) 0.0478 1.0000 Uani . . . . . .
C45 C 0.6149(3) 0.47357(16) 0.22679(17) 0.0356 1.0000 Uani . . . . . .
F46 F 0.68468(18) 0.50348(11) 0.16246(10) 0.0431 1.0000 Uani . . . . . .
F47 F 0.4272(2) 0.51905(14) 0.13874(14) 0.0668 1.0000 Uani . . . . . .
C48 C 0.8351(2) 0.53337(16) 0.28203(14) 0.0289 1.0000 Uani . . . . . .
C49 C 0.7595(3) 0.57590(15) 0.32199(14) 0.0296 1.0000 Uani . . . . . .
F50 F 0.69906(16) 0.53595(9) 0.38653(9) 0.0344 1.0000 Uani . . . . . .
C51 C 0.7405(3) 0.65819(16) 0.30169(16) 0.0341 1.0000 Uani . . . . . .
F52 F 0.66537(17) 0.69443(10) 0.34323(11) 0.0430 1.0000 Uani . . . . . .
C53 C 0.7997(3) 0.70368(17) 0.23749(18) 0.0402 1.0000 Uani . . . . . .
F54 F 0.7827(2) 0.78363(11) 0.21632(13) 0.0551 1.0000 Uani . . . . . .
C55 C 0.8753(3) 0.66573(19) 0.19571(17) 0.0414 1.0000 Uani . . . . . .
C56 C 0.8920(3) 0.58369(19) 0.21766(16) 0.0366 1.0000 Uani . . . . . .
F57 F 0.9705(2) 0.55447(12) 0.17126(10) 0.0492 1.0000 Uani . . . . . .
F58 F 0.9336(2) 0.71017(13) 0.13238(12) 0.0584 1.0000 Uani . . . . . .
C59 C 0.8024(2) 0.18256(14) 0.21253(14) 0.0257 1.0000 Uani . . . . . .
C60 C 0.7690(3) 0.12178(14) 0.27975(14) 0.0281 1.0000 Uani . . . . . .
C61 C 0.8386(3) 0.09595(17) 0.35865(15) 0.0363 1.0000 Uani . . . . . .
C62 C 0.7431(4) 0.0852(4) 0.4236(2) 0.0830 1.0000 Uani . . . . . .
C63 C 0.9543(5) 0.0223(3) 0.3745(3) 0.0782 1.0000 Uani . . . . . .
C64 C 0.6740(3) 0.08356(16) 0.27114(16) 0.0340 1.0000 Uani . . . . . .
C65 C 0.6147(3) 0.10478(17) 0.19910(18) 0.0365 1.0000 Uani . . . . . .
C66 C 0.6513(3) 0.16370(17) 0.13384(16) 0.0341 1.0000 Uani . . . . . .
C67 C 0.7457(3) 0.20380(15) 0.13879(14) 0.0293 1.0000 Uani . . . . . .
C68 C 0.7827(3) 0.26857(19) 0.06628(16) 0.0413 1.0000 Uani . . . . . .
C69 C 0.6627(4) 0.3427(2) 0.0326(2) 0.0587 1.0000 Uani . . . . . .
C70 C 0.8337(5) 0.2347(3) 0.0061(2) 0.0693 1.0000 Uani . . . . . .
P71 P 0.29389(7) 0.81253(4) 0.23032(4) 0.0316 1.0000 Uani . . . . . .
C72 C 0.2664(3) 0.71707(17) 0.29700(15) 0.0335 1.0000 Uani . . . . . .
C73 C 0.3643(3) 0.6638(2) 0.35559(19) 0.0478 1.0000 Uani . . . . . .
C74 C 0.3437(3) 0.5900(2) 0.40719(19) 0.0475 1.0000 Uani . . . . . .
C75 C 0.2276(3) 0.56900(19) 0.40124(19) 0.0444 1.0000 Uani . . . . . .
C76 C 0.1293(4) 0.6219(2) 0.3440(2) 0.0558 1.0000 Uani . . . . . .
C77 C 0.1484(3) 0.69572(19) 0.2915(2) 0.0471 1.0000 Uani . . . . . .
C78 C 0.3979(3) 0.80041(17) 0.15472(15) 0.0319 1.0000 Uani . . . . . .
C79 C 0.4698(3) 0.72407(17) 0.16134(16) 0.0343 1.0000 Uani . . . . . .
C80 C 0.5578(3) 0.71823(19) 0.10400(17) 0.0393 1.0000 Uani . . . . . .
C81 C 0.5737(3) 0.7877(2) 0.04242(17) 0.0400 1.0000 Uani . . . . . .
C82 C 0.5002(3) 0.86333(19) 0.03545(17) 0.0408 1.0000 Uani . . . . . .
C83 C 0.4111(3) 0.87035(18) 0.09115(17) 0.0375 1.0000 Uani . . . . . .
C84 C 0.1353(3) 0.88056(16) 0.18552(16) 0.0345 1.0000 Uani . . . . . .
C85 C 0.0679(3) 0.9366(2) 0.2141(2) 0.0463 1.0000 Uani . . . . . .
C86 C -0.0565(4) 0.9859(2) 0.1797(3) 0.0581 1.0000 Uani . . . . . .
C87 C -0.1131(4) 0.9791(2) 0.1193(2) 0.0540 1.0000 Uani . . . . . .
C88 C -0.0466(4) 0.9231(2) 0.0911(2) 0.0492 1.0000 Uani . . . . . .
C89 C 0.0788(3) 0.87363(19) 0.12459(18) 0.0424 1.0000 Uani . . . . . .
C90 C 0.3808(3) 0.84773(18) 0.28480(17) 0.0379 1.0000 Uani . . . . . .
C91 C 0.4940(3) 0.87650(16) 0.25735(17) 0.0376 1.0000 Uani . . . . . .
C92 C 0.5660(4) 0.89591(18) 0.3037(2) 0.0471 1.0000 Uani . . . . . .
C93 C 0.5251(5) 0.8884(2) 0.3762(2) 0.0608 1.0000 Uani . . . . . .
C94 C 0.4128(5) 0.8612(3) 0.4031(3) 0.0757 1.0000 Uani . . . . . .
C95 C 0.3394(4) 0.8408(3) 0.3577(2) 0.0634 1.0000 Uani . . . . . .
H91 H 0.7664 0.2827 0.2855 0.0402 1.0000 Uiso R . . . . .
H92 H 0.7820 0.3426 0.1967 0.0392 1.0000 Uiso R . . . . .
H101 H 0.9755 0.2809 0.3263 0.0387 1.0000 Uiso R . . . . .
H141 H 1.0563 0.3985 0.0962 0.0428 1.0000 Uiso R . . . . .
H151 H 1.1207 0.3910 -0.0220 0.0829 1.0000 Uiso R . . . . .
H153 H 1.2686 0.3513 0.0135 0.0829 1.0000 Uiso R . . . . .
H152 H 1.1574 0.3039 0.0472 0.0828 1.0000 Uiso R . . . . .
H161 H 1.1081 0.5144 0.0058 0.0771 1.0000 Uiso R . . . . .
H162 H 1.2607 0.4802 0.0293 0.0770 1.0000 Uiso R . . . . .
H163 H 1.1624 0.5028 0.0873 0.0767 1.0000 Uiso R . . . . .
H171 H 1.4051 0.3818 0.1183 0.0550 1.0000 Uiso R . . . . .
H181 H 1.5448 0.2970 0.2274 0.0593 1.0000 Uiso R . . . . .
H191 H 1.4662 0.2029 0.3337 0.0552 1.0000 Uiso R . . . . .
H211 H 1.1374 0.1676 0.3481 0.0549 1.0000 Uiso R . . . . .
H221 H 1.2777 0.0395 0.4072 0.0926 1.0000 Uiso R . . . . .
H222 H 1.4039 0.0746 0.3804 0.0926 1.0000 Uiso R . . . . .
H223 H 1.3058 0.0750 0.3176 0.0929 1.0000 Uiso R . . . . .
H231 H 1.2085 0.1369 0.4735 0.1118 1.0000 Uiso R . . . . .
H232 H 1.3364 0.1697 0.4432 0.1118 1.0000 Uiso R . . . . .
H233 H 1.1951 0.2316 0.4237 0.1120 1.0000 Uiso R . . . . .
H241 H 1.0307 0.4056 0.2620 0.0399 1.0000 Uiso R . . . . .
H242 H 0.9086 0.4353 0.1941 0.0406 1.0000 Uiso R . . . . .
H611 H 0.8781 0.1404 0.3555 0.0451 1.0000 Uiso R . . . . .
H622 H 0.7918 0.0751 0.4706 0.1246 1.0000 Uiso R . . . . .
H621 H 0.6725 0.1344 0.4084 0.1252 1.0000 Uiso R . . . . .
H623 H 0.7091 0.0395 0.4296 0.1251 1.0000 Uiso R . . . . .
H632 H 1.0026 0.0082 0.4225 0.1197 1.0000 Uiso R . . . . .
H631 H 1.0130 0.0339 0.3316 0.1202 1.0000 Uiso R . . . . .
H633 H 0.9163 -0.0214 0.3781 0.1200 1.0000 Uiso R . . . . .
H641 H 0.6520 0.0421 0.3155 0.0414 1.0000 Uiso R . . . . .
H651 H 0.5507 0.0782 0.1946 0.0443 1.0000 Uiso R . . . . .
H661 H 0.6121 0.1774 0.0847 0.0412 1.0000 Uiso R . . . . .
H681 H 0.8533 0.2879 0.0803 0.0508 1.0000 Uiso R . . . . .
H691 H 0.6880 0.3823 -0.0139 0.0900 1.0000 Uiso R . . . . .
H693 H 0.6371 0.3667 0.0702 0.0898 1.0000 Uiso R . . . . .
H692 H 0.5892 0.3257 0.0196 0.0897 1.0000 Uiso R . . . . .
H701 H 0.8553 0.2789 -0.0372 0.1098 1.0000 Uiso R . . . . .
H702 H 0.9139 0.1907 0.0279 0.1100 1.0000 Uiso R . . . . .
H703 H 0.7639 0.2165 -0.0097 0.1099 1.0000 Uiso R . . . . .
H731 H 0.4426 0.6791 0.3608 0.0585 1.0000 Uiso R . . . . .
H741 H 0.4093 0.5539 0.4475 0.0576 1.0000 Uiso R . . . . .
H751 H 0.2148 0.5175 0.4364 0.0545 1.0000 Uiso R . . . . .
H761 H 0.0499 0.6073 0.3404 0.0688 1.0000 Uiso R . . . . .
H771 H 0.0827 0.7312 0.2506 0.0576 1.0000 Uiso R . . . . .
H791 H 0.4598 0.6765 0.2046 0.0420 1.0000 Uiso R . . . . .
H801 H 0.6033 0.6666 0.1074 0.0482 1.0000 Uiso R . . . . .
H811 H 0.6343 0.7834 0.0046 0.0485 1.0000 Uiso R . . . . .
H821 H 0.5112 0.9110 -0.0075 0.0511 1.0000 Uiso R . . . . .
H831 H 0.3614 0.9225 0.0867 0.0463 1.0000 Uiso R . . . . .
H851 H 0.1070 0.9414 0.2559 0.0573 1.0000 Uiso R . . . . .
H861 H -0.1020 1.0233 0.1990 0.0712 1.0000 Uiso R . . . . .
H871 H -0.1972 1.0126 0.0965 0.0655 1.0000 Uiso R . . . . .
H881 H -0.0857 0.9171 0.0503 0.0601 1.0000 Uiso R . . . . .
H891 H 0.1233 0.8355 0.1056 0.0513 1.0000 Uiso R . . . . .
H911 H 0.5214 0.8821 0.2068 0.0464 1.0000 Uiso R . . . . .
H921 H 0.6436 0.9158 0.2846 0.0581 1.0000 Uiso R . . . . .
H931 H 0.5738 0.9018 0.4084 0.0730 1.0000 Uiso R . . . . .
H941 H 0.3859 0.8556 0.4525 0.0894 1.0000 Uiso R . . . . .
H951 H 0.2645 0.8204 0.3762 0.0773 1.0000 Uiso R . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          2.595(17)
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
Ag1 . Cl2 . 2.3139(7) yes
Ag1 . C5 . 2.067(2) yes
C5 . N8 . 1.336(3) yes
C5 . N11 . 1.343(3) yes
N8 . C9 . 1.477(3) yes
N8 . C59 . 1.428(3) yes
C9 . C10 . 1.534(3) yes
C9 . H91 . 0.973 no
C9 . H92 . 0.979 no
C10 . N11 . 1.521(3) yes
C10 . C24 . 1.512(3) yes
C10 . H101 . 1.026 no
N11 . C12 . 1.439(3) yes
C12 . C13 . 1.403(4) yes
C12 . C20 . 1.403(4) yes
C13 . C14 . 1.515(4) yes
C13 . C17 . 1.395(4) yes
C14 . C15 . 1.529(4) yes
C14 . C16 . 1.527(4) yes
C14 . H141 . 0.978 no
C15 . H151 . 0.965 no
C15 . H153 . 0.959 no
C15 . H152 . 0.970 no
C16 . H161 . 0.963 no
C16 . H162 . 0.965 no
C16 . H163 . 0.969 no
C17 . C18 . 1.374(5) yes
C17 . H171 . 0.952 no
C18 . C19 . 1.375(5) yes
C18 . H181 . 0.943 no
C19 . C20 . 1.398(4) yes
C19 . H191 . 0.947 no
C20 . C21 . 1.516(4) yes
C21 . C22 . 1.538(5) yes
C21 . C23 . 1.529(5) yes
C21 . H211 . 0.984 no
C22 . H221 . 0.962 no
C22 . H222 . 0.961 no
C22 . H223 . 0.971 no
C23 . H231 . 0.961 no
C23 . H232 . 0.958 no
C23 . H233 . 0.971 no
C24 . B25 . 1.671(4) yes
C24 . H241 . 0.995 no
C24 . H242 . 1.019 no
B25 . C26 . 1.662(4) yes
B25 . C37 . 1.667(4) yes
B25 . C48 . 1.660(4) yes
C26 . C27 . 1.400(4) yes
C26 . C34 . 1.385(4) yes
C27 . F28 . 1.352(3) yes
C27 . C29 . 1.383(4) yes
C29 . F30 . 1.352(3) yes
C29 . C31 . 1.367(5) yes
C31 . F32 . 1.347(3) yes
C31 . C33 . 1.385(5) yes
C33 . C34 . 1.388(4) yes
C33 . F36 . 1.338(4) yes
C34 . F35 . 1.353(3) yes
C37 . C38 . 1.392(4) yes
C37 . C45 . 1.390(4) yes
C38 . F39 . 1.348(4) yes
C38 . C40 . 1.385(4) yes
C40 . F41 . 1.343(4) yes
C40 . C42 . 1.369(5) yes
C42 . F43 . 1.338(3) yes
C42 . C44 . 1.377(5) yes
C44 . C45 . 1.385(4) yes
C44 . F47 . 1.346(4) yes
C45 . F46 . 1.360(3) yes
C48 . C49 . 1.390(4) yes
C48 . C56 . 1.401(4) yes
C49 . F50 . 1.352(3) yes
C49 . C51 . 1.388(4) yes
C51 . F52 . 1.336(3) yes
C51 . C53 . 1.376(4) yes
C53 . F54 . 1.346(3) yes
C53 . C55 . 1.361(5) yes
C55 . C56 . 1.382(4) yes
C55 . F58 . 1.354(3) yes
C56 . F57 . 1.348(3) yes
C59 . C60 . 1.408(3) yes
C59 . C67 . 1.400(3) yes
C60 . C61 . 1.524(3) yes
C60 . C64 . 1.396(4) yes
C61 . C62 . 1.509(5) yes
C61 . C63 . 1.513(4) yes
C61 . H611 . 0.991 no
C62 . H622 . 0.968 no
C62 . H621 . 0.965 no
C62 . H623 . 0.963 no
C63 . H632 . 0.963 no
C63 . H631 . 0.966 no
C63 . H633 . 0.967 no
C64 . C65 . 1.382(4) yes
C64 . H641 . 0.941 no
C65 . C66 . 1.383(4) yes
C65 . H651 . 0.944 no
C66 . C67 . 1.393(4) yes
C66 . H661 . 0.941 no
C67 . C68 . 1.515(4) yes
C68 . C69 . 1.538(5) yes
C68 . C70 . 1.528(5) yes
C68 . H681 . 0.978 no
C69 . H691 . 0.961 no
C69 . H693 . 0.981 no
C69 . H692 . 0.967 no
C70 . H701 . 0.959 no
C70 . H702 . 0.974 no
C70 . H703 . 0.973 no
P71 . C72 . 1.793(3) yes
P71 . C78 . 1.794(3) yes
P71 . C84 . 1.799(3) yes
P71 . C90 . 1.801(3) yes
C72 . C73 . 1.396(4) yes
C72 . C77 . 1.390(4) yes
C73 . C74 . 1.384(5) yes
C73 . H731 . 0.941 no
C74 . C75 . 1.370(4) yes
C74 . H741 . 0.948 no
C75 . C76 . 1.384(4) yes
C75 . H751 . 0.955 no
C76 . C77 . 1.384(5) yes
C76 . H761 . 0.936 no
C77 . H771 . 0.953 no
C78 . C79 . 1.394(4) yes
C78 . C83 . 1.396(4) yes
C79 . C80 . 1.395(4) yes
C79 . H791 . 0.953 no
C80 . C81 . 1.382(4) yes
C80 . H801 . 0.941 no
C81 . C82 . 1.385(4) yes
C81 . H811 . 0.938 no
C82 . C83 . 1.383(4) yes
C82 . H821 . 0.954 no
C83 . H831 . 0.954 no
C84 . C85 . 1.391(4) yes
C84 . C89 . 1.383(4) yes
C85 . C86 . 1.387(5) yes
C85 . H851 . 0.951 no
C86 . C87 . 1.373(6) yes
C86 . H861 . 0.934 no
C87 . C88 . 1.384(5) yes
C87 . H871 . 0.937 no
C88 . C89 . 1.392(4) yes
C88 . H881 . 0.946 no
C89 . H891 . 0.937 no
C90 . C91 . 1.388(4) yes
C90 . C95 . 1.382(4) yes
C91 . C92 . 1.383(4) yes
C91 . H911 . 0.952 no
C92 . C93 . 1.372(6) yes
C92 . H921 . 0.953 no
C93 . C94 . 1.366(6) yes
C93 . H931 . 0.951 no
C94 . C95 . 1.392(6) yes
C94 . H941 . 0.929 no
C95 . H951 . 0.932 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
Cl2 . Ag1 . C5 . 177.14(7) yes
Ag1 . C5 . N8 . 127.73(17) yes
Ag1 . C5 . N11 . 124.29(17) yes
N8 . C5 . N11 . 108.0(2) yes
C5 . N8 . C9 . 112.38(19) yes
C5 . N8 . C59 . 128.0(2) yes
C9 . N8 . C59 . 118.97(19) yes
N8 . C9 . C10 . 101.68(19) yes
N8 . C9 . H91 . 112.0 no
C10 . C9 . H91 . 112.0 no
N8 . C9 . H92 . 108.8 no
C10 . C9 . H92 . 110.3 no
H91 . C9 . H92 . 111.6 no
C9 . C10 . N11 . 98.80(18) yes
C9 . C10 . C24 . 114.8(2) yes
N11 . C10 . C24 . 115.0(2) yes
C9 . C10 . H101 . 110.8 no
N11 . C10 . H101 . 110.3 no
C24 . C10 . H101 . 107.1 no
C10 . N11 . C5 . 111.41(19) yes
C10 . N11 . C12 . 121.10(19) yes
C5 . N11 . C12 . 122.9(2) yes
N11 . C12 . C13 . 118.9(2) yes
N11 . C12 . C20 . 119.1(2) yes
C13 . C12 . C20 . 122.0(2) yes
C12 . C13 . C14 . 122.5(2) yes
C12 . C13 . C17 . 117.7(3) yes
C14 . C13 . C17 . 119.7(3) yes
C13 . C14 . C15 . 110.2(2) yes
C13 . C14 . C16 . 112.4(2) yes
C15 . C14 . C16 . 110.6(3) yes
C13 . C14 . H141 . 109.6 no
C15 . C14 . H141 . 105.8 no
C16 . C14 . H141 . 108.0 no
C14 . C15 . H151 . 111.3 no
C14 . C15 . H153 . 107.7 no
H151 . C15 . H153 . 109.1 no
C14 . C15 . H152 . 110.3 no
H151 . C15 . H152 . 109.7 no
H153 . C15 . H152 . 108.7 no
C14 . C16 . H161 . 109.9 no
C14 . C16 . H162 . 110.9 no
H161 . C16 . H162 . 107.4 no
C14 . C16 . H163 . 110.7 no
H161 . C16 . H163 . 109.5 no
H162 . C16 . H163 . 108.2 no
C13 . C17 . C18 . 121.3(3) yes
C13 . C17 . H171 . 119.1 no
C18 . C17 . H171 . 119.6 no
C17 . C18 . C19 . 120.2(3) yes
C17 . C18 . H181 . 119.6 no
C19 . C18 . H181 . 120.1 no
C18 . C19 . C20 . 121.4(3) yes
C18 . C19 . H191 . 120.1 no
C20 . C19 . H191 . 118.5 no
C12 . C20 . C19 . 117.4(3) yes
C12 . C20 . C21 . 123.1(2) yes
C19 . C20 . C21 . 119.4(3) yes
C20 . C21 . C22 . 110.9(3) yes
C20 . C21 . C23 . 110.8(3) yes
C22 . C21 . C23 . 111.6(3) yes
C20 . C21 . H211 . 109.3 no
C22 . C21 . H211 . 106.2 no
C23 . C21 . H211 . 108.0 no
C21 . C22 . H221 . 109.7 no
C21 . C22 . H222 . 107.2 no
H221 . C22 . H222 . 109.0 no
C21 . C22 . H223 . 109.6 no
H221 . C22 . H223 . 110.0 no
H222 . C22 . H223 . 111.3 no
C21 . C23 . H231 . 108.8 no
C21 . C23 . H232 . 107.7 no
H231 . C23 . H232 . 109.7 no
C21 . C23 . H233 . 109.5 no
H231 . C23 . H233 . 112.0 no
H232 . C23 . H233 . 109.0 no
C10 . C24 . B25 . 115.3(2) yes
C10 . C24 . H241 . 106.7 no
B25 . C24 . H241 . 104.3 no
C10 . C24 . H242 . 108.0 no
B25 . C24 . H242 . 111.0 no
H241 . C24 . H242 . 111.5 no
C24 . B25 . C26 . 106.7(2) yes
C24 . B25 . C37 . 114.1(2) yes
C26 . B25 . C37 . 112.8(2) yes
C24 . B25 . C48 . 109.4(2) yes
C26 . B25 . C48 . 111.59(19) yes
C37 . B25 . C48 . 102.3(2) yes
B25 . C26 . C27 . 124.0(2) yes
B25 . C26 . C34 . 123.3(2) yes
C27 . C26 . C34 . 112.2(2) yes
C26 . C27 . F28 . 120.4(2) yes
C26 . C27 . C29 . 124.3(3) yes
F28 . C27 . C29 . 115.2(2) yes
C27 . C29 . F30 . 119.9(3) yes
C27 . C29 . C31 . 120.3(3) yes
F30 . C29 . C31 . 119.8(3) yes
C29 . C31 . F32 . 121.1(3) yes
C29 . C31 . C33 . 118.8(3) yes
F32 . C31 . C33 . 120.1(3) yes
C31 . C33 . C34 . 118.6(3) yes
C31 . C33 . F36 . 120.8(3) yes
C34 . C33 . F36 . 120.6(3) yes
C33 . C34 . C26 . 125.8(3) yes
C33 . C34 . F35 . 113.7(3) yes
C26 . C34 . F35 . 120.5(2) yes
B25 . C37 . C38 . 128.2(2) yes
B25 . C37 . C45 . 119.5(2) yes
C38 . C37 . C45 . 111.9(2) yes
C37 . C38 . F39 . 121.0(2) yes
C37 . C38 . C40 . 125.2(3) yes
F39 . C38 . C40 . 113.8(3) yes
C38 . C40 . F41 . 120.9(3) yes
C38 . C40 . C42 . 119.8(3) yes
F41 . C40 . C42 . 119.3(3) yes
C40 . C42 . F43 . 121.4(3) yes
C40 . C42 . C44 . 118.1(3) yes
F43 . C42 . C44 . 120.5(3) yes
C42 . C44 . C45 . 120.0(3) yes
C42 . C44 . F47 . 120.0(3) yes
C45 . C44 . F47 . 119.9(3) yes
C37 . C45 . C44 . 124.9(3) yes
C37 . C45 . F46 . 120.0(2) yes
C44 . C45 . F46 . 115.1(3) yes
B25 . C48 . C49 . 120.3(2) yes
B25 . C48 . C56 . 127.8(2) yes
C49 . C48 . C56 . 111.7(2) yes
C48 . C49 . F50 . 119.3(2) yes
C48 . C49 . C51 . 125.2(2) yes
F50 . C49 . C51 . 115.4(2) yes
C49 . C51 . F52 . 121.3(2) yes
C49 . C51 . C53 . 119.6(3) yes
F52 . C51 . C53 . 119.1(2) yes
C51 . C53 . F54 . 120.9(3) yes
C51 . C53 . C55 . 118.2(3) yes
F54 . C53 . C55 . 120.9(3) yes
C53 . C55 . C56 . 120.6(3) yes
C53 . C55 . F58 . 118.5(3) yes
C56 . C55 . F58 . 120.9(3) yes
C48 . C56 . C55 . 124.6(3) yes
C48 . C56 . F57 . 121.5(3) yes
C55 . C56 . F57 . 113.9(3) yes
N8 . C59 . C60 . 117.1(2) yes
N8 . C59 . C67 . 120.5(2) yes
C60 . C59 . C67 . 122.0(2) yes
C59 . C60 . C61 . 121.1(2) yes
C59 . C60 . C64 . 117.7(2) yes
C61 . C60 . C64 . 121.1(2) yes
C60 . C61 . C62 . 113.2(3) yes
C60 . C61 . C63 . 109.8(3) yes
C62 . C61 . C63 . 113.4(4) yes
C60 . C61 . H611 . 107.4 no
C62 . C61 . H611 . 105.8 no
C63 . C61 . H611 . 106.8 no
C61 . C62 . H622 . 108.9 no
C61 . C62 . H621 . 107.7 no
H622 . C62 . H621 . 110.7 no
C61 . C62 . H623 . 106.3 no
H622 . C62 . H623 . 111.1 no
H621 . C62 . H623 . 111.9 no
C61 . C63 . H632 . 110.1 no
C61 . C63 . H631 . 109.1 no
H632 . C63 . H631 . 110.6 no
C61 . C63 . H633 . 107.2 no
H632 . C63 . H633 . 110.1 no
H631 . C63 . H633 . 109.6 no
C60 . C64 . C65 . 121.1(2) yes
C60 . C64 . H641 . 118.6 no
C65 . C64 . H641 . 120.3 no
C64 . C65 . C66 . 119.9(2) yes
C64 . C65 . H651 . 119.8 no
C66 . C65 . H651 . 120.3 no
C65 . C66 . C67 . 121.6(2) yes
C65 . C66 . H661 . 119.8 no
C67 . C66 . H661 . 118.6 no
C59 . C67 . C66 . 117.6(2) yes
C59 . C67 . C68 . 122.1(2) yes
C66 . C67 . C68 . 120.3(2) yes
C67 . C68 . C69 . 110.7(3) yes
C67 . C68 . C70 . 110.6(3) yes
C69 . C68 . C70 . 111.3(3) yes
C67 . C68 . H681 . 109.0 no
C69 . C68 . H681 . 105.9 no
C70 . C68 . H681 . 109.2 no
C68 . C69 . H691 . 109.1 no
C68 . C69 . H693 . 110.1 no
H691 . C69 . H693 . 108.8 no
C68 . C69 . H692 . 108.6 no
H691 . C69 . H692 . 108.9 no
H693 . C69 . H692 . 111.4 no
C68 . C70 . H701 . 105.2 no
C68 . C70 . H702 . 109.1 no
H701 . C70 . H702 . 110.4 no
C68 . C70 . H703 . 110.5 no
H701 . C70 . H703 . 110.1 no
H702 . C70 . H703 . 111.4 no
C72 . P71 . C78 . 110.51(13) yes
C72 . P71 . C84 . 109.26(13) yes
C78 . P71 . C84 . 107.82(13) yes
C72 . P71 . C90 . 106.95(13) yes
C78 . P71 . C90 . 108.65(13) yes
C84 . P71 . C90 . 113.66(13) yes
P71 . C72 . C73 . 119.6(2) yes
P71 . C72 . C77 . 120.8(2) yes
C73 . C72 . C77 . 119.6(3) yes
C72 . C73 . C74 . 119.9(3) yes
C72 . C73 . H731 . 119.7 no
C74 . C73 . H731 . 120.4 no
C73 . C74 . C75 . 120.3(3) yes
C73 . C74 . H741 . 120.3 no
C75 . C74 . H741 . 119.3 no
C74 . C75 . C76 . 120.2(3) yes
C74 . C75 . H751 . 119.9 no
C76 . C75 . H751 . 119.9 no
C75 . C76 . C77 . 120.4(3) yes
C75 . C76 . H761 . 119.8 no
C77 . C76 . H761 . 119.8 no
C72 . C77 . C76 . 119.7(3) yes
C72 . C77 . H771 . 119.8 no
C76 . C77 . H771 . 120.5 no
P71 . C78 . C79 . 121.2(2) yes
P71 . C78 . C83 . 117.7(2) yes
C79 . C78 . C83 . 121.0(2) yes
C78 . C79 . C80 . 119.0(3) yes
C78 . C79 . H791 . 120.7 no
C80 . C79 . H791 . 120.3 no
C79 . C80 . C81 . 119.8(3) yes
C79 . C80 . H801 . 118.9 no
C81 . C80 . H801 . 121.3 no
C80 . C81 . C82 . 120.8(3) yes
C80 . C81 . H811 . 119.4 no
C82 . C81 . H811 . 119.7 no
C81 . C82 . C83 . 120.2(3) yes
C81 . C82 . H821 . 120.3 no
C83 . C82 . H821 . 119.5 no
C78 . C83 . C82 . 119.1(3) yes
C78 . C83 . H831 . 120.7 no
C82 . C83 . H831 . 120.2 no
P71 . C84 . C85 . 120.4(2) yes
P71 . C84 . C89 . 118.8(2) yes
C85 . C84 . C89 . 120.7(3) yes
C84 . C85 . C86 . 118.6(3) yes
C84 . C85 . H851 . 120.6 no
C86 . C85 . H851 . 120.8 no
C85 . C86 . C87 . 120.9(3) yes
C85 . C86 . H861 . 118.7 no
C87 . C86 . H861 . 120.4 no
C86 . C87 . C88 . 120.6(3) yes
C86 . C87 . H871 . 120.3 no
C88 . C87 . H871 . 119.1 no
C87 . C88 . C89 . 119.2(3) yes
C87 . C88 . H881 . 121.2 no
C89 . C88 . H881 . 119.6 no
C88 . C89 . C84 . 120.0(3) yes
C88 . C89 . H891 . 119.0 no
C84 . C89 . H891 . 120.9 no
P71 . C90 . C91 . 121.3(2) yes
P71 . C90 . C95 . 119.2(3) yes
C91 . C90 . C95 . 119.4(3) yes
C90 . C91 . C92 . 119.9(3) yes
C90 . C91 . H911 . 119.2 no
C92 . C91 . H911 . 120.9 no
C91 . C92 . C93 . 120.5(3) yes
C91 . C92 . H921 . 119.8 no
C93 . C92 . H921 . 119.7 no
C92 . C93 . C94 . 119.9(3) yes
C92 . C93 . H931 . 121.1 no
C94 . C93 . H931 . 119.0 no
C93 . C94 . C95 . 120.5(4) yes
C93 . C94 . H941 . 119.7 no
C95 . C94 . H941 . 119.8 no
C94 . C95 . C90 . 119.8(4) yes
C94 . C95 . H951 . 121.2 no
C90 . C95 . H951 . 119.0 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
C10 . H101 . C27 . 133.64 1.026 2.490 3.283(5) yes


_iucr_refine_instructions_details_constraints 
;
#
# Punched on 02/03/15 at 12:47:35
#
#LIST     12                                                                    
BLOCK SCALE X'S, U'S 
RIDE C   (   9,X'S) H   (  91,X'S) H   (  92,X'S) 
RIDE C   (  10,X'S) H   ( 101,X'S) 
RIDE C   (  14,X'S) H   ( 141,X'S) 
RIDE C   (  15,X'S) H   ( 151,X'S) H   ( 153,X'S) H   ( 152,X'S) 
RIDE C   (  16,X'S) H   ( 161,X'S) H   ( 162,X'S) H   ( 163,X'S) 
RIDE C   (  17,X'S) H   ( 171,X'S) 
RIDE C   (  18,X'S) H   ( 181,X'S) 
RIDE C   (  19,X'S) H   ( 191,X'S) 
RIDE C   (  21,X'S) H   ( 211,X'S) 
RIDE C   (  22,X'S) H   ( 221,X'S) H   ( 222,X'S) H   ( 223,X'S) 
RIDE C   (  23,X'S) H   ( 231,X'S) H   ( 232,X'S) H   ( 233,X'S) 
RIDE C   (  24,X'S) H   ( 241,X'S) H   ( 242,X'S) 
RIDE C   (  61,X'S) H   ( 611,X'S) 
RIDE C   (  62,X'S) H   ( 622,X'S) H   ( 621,X'S) H   ( 623,X'S) 
RIDE C   (  63,X'S) H   ( 632,X'S) H   ( 631,X'S) H   ( 633,X'S) 
RIDE C   (  64,X'S) H   ( 641,X'S) 
RIDE C   (  65,X'S) H   ( 651,X'S) 
RIDE C   (  66,X'S) H   ( 661,X'S) 
RIDE C   (  68,X'S) H   ( 681,X'S) 
RIDE C   (  69,X'S) H   ( 691,X'S) H   ( 693,X'S) H   ( 692,X'S) 
RIDE C   (  70,X'S) H   ( 701,X'S) H   ( 702,X'S) H   ( 703,X'S) 
RIDE C   (  73,X'S) H   ( 731,X'S) 
RIDE C   (  74,X'S) H   ( 741,X'S) 
RIDE C   (  75,X'S) H   ( 751,X'S) 
RIDE C   (  76,X'S) H   ( 761,X'S) 
RIDE C   (  77,X'S) H   ( 771,X'S) 
RIDE C   (  79,X'S) H   ( 791,X'S) 
RIDE C   (  80,X'S) H   ( 801,X'S) 
RIDE C   (  81,X'S) H   ( 811,X'S) 
RIDE C   (  82,X'S) H   ( 821,X'S) 
RIDE C   (  83,X'S) H   ( 831,X'S) 
RIDE C   (  85,X'S) H   ( 851,X'S) 
RIDE C   (  86,X'S) H   ( 861,X'S) 
RIDE C   (  87,X'S) H   ( 871,X'S) 
RIDE C   (  88,X'S) H   ( 881,X'S) 
RIDE C   (  89,X'S) H   ( 891,X'S) 
RIDE C   (  91,X'S) H   ( 911,X'S) 
RIDE C   (  92,X'S) H   ( 921,X'S) 
RIDE C   (  93,X'S) H   ( 931,X'S) 
RIDE C   (  94,X'S) H   ( 941,X'S) 
RIDE C   (  95,X'S) H   ( 951,X'S) 
END                                                                             
;


_iucr_refine_instructions_details_restraints 
;
#
# Punched on 02/03/15 at 12:47:35
#
#LIST     16                                                                    
NO 
REM   HREST   START (DO NOT REMOVE THIS LINE) 
REM   HREST   END (DO NOT REMOVE THIS LINE) 
END                                                                             
;
####################################################################### 
# 
# 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_global_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1838447'
_audit_update_record             
;
2018-04-19 deposited with the CCDC.
2018-05-11 downloaded from the CCDC.
;
_audit_creation_date             2016-10-13
_audit_creation_method           CRYSTALS_ver_14.43

_oxford_structure_analysis_title 147rjmek16
_chemical_name_systematic        ?
_chemical_melting_point          ?


_cell_length_a                   10.3694(2)
_cell_length_b                   18.5119(4)
_cell_length_c                   36.3773(7)
_cell_angle_alpha                90
_cell_angle_beta                 92.5374(18)
_cell_angle_gamma                90
_cell_volume                     6976.0(2)

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c '
_symmetry_space_group_name_Hall  ?
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
x,-y+1/2,z+1/2
-x,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 0.0181 0.0091 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 0.0311 0.0180 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'
Au -4.4197 7.2980 16.8819 0.4611 18.5913 8.6216 25.5582 1.4826 5.8600 36.3956
12.0658 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Cl 0.3639 0.7018 11.4604 0.0104 7.1964 1.1662 6.2556 18.5194 1.6455 47.7784
-9.5574 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Li 0.0008 0.0003 1.1282 3.9546 0.7508 1.0524 0.6175 85.3905 0.4653 168.2610
0.0377 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
F 0.0727 0.0534 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'
B 0.0090 0.0039 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'
O 0.0492 0.0322 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'


_cell_formula_units_Z            4

# Given Formula = C100 H160 Au2 B0.25 Cl2 F3.75 Li2 N4 O1 
# Dc =      1.89 Fooo =   2912.00 Mu =     90.74 M =   1987.06
# Found Formula = C62 H71.00 Au1 B1 Cl1 F15 Li1 N2 O4 
# Dc =      1.37 FOOO =   2912.00 Mu =     50.37 M =   1443.40

_chemical_formula_sum            'C62 H71.00 Au1 B1 Cl1 F15 Li1 N2 O4'
_chemical_formula_moiety         'C62 H71.00 Au1 B1 Cl1 F15 Li1 N2 O4'
_chemical_compound_source        ?
_chemical_formula_weight         1443.40


_cell_measurement_reflns_used    15502
_cell_measurement_theta_min      3
_cell_measurement_theta_max      76
_cell_measurement_temperature    150

_exptl_crystal_description       cube
_exptl_crystal_colour            colourless
_exptl_crystal_size_min          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_max          0.200

_exptl_crystal_density_diffrn    1.374
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             2912
_exptl_absorpt_coefficient_mu    5.037

# Sheldrick geometric approximatio 0.37 0.37 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlis, (Oxford Diffraction, 2002)'
_exptl_absorpt_correction_T_min  0.29
_exptl_absorpt_correction_T_max  0.37
_diffrn_measurement_device_type  'Oxford Diffraction SuperNova'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54180
_diffrn_measurement_method       ω

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'SuperNova, (Oxford Diffraction, 2010)'
_computing_cell_refinement       'CrysAlis, (Oxford Diffraction, 2002)'
_computing_data_reduction        'CrysAlis, (Oxford Diffraction, 2002)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_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      150
_diffrn_reflns_number            14408
_reflns_number_total             14408
_diffrn_reflns_av_R_equivalents  0.033
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 14408 
# Theoretical number of reflections is about 29249 


_diffrn_reflns_theta_min         3.408
_diffrn_reflns_theta_max         76.308
_diffrn_measured_fraction_theta_max 0.986

_diffrn_reflns_theta_full        74.019
_diffrn_measured_fraction_theta_full 0.998


_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       45
_reflns_limit_h_min              -12
_reflns_limit_h_max              12
_reflns_limit_k_min              0
_reflns_limit_k_max              23
_reflns_limit_l_min              0
_reflns_limit_l_max              45

_oxford_diffrn_Wilson_B_factor   4.81
_oxford_diffrn_Wilson_scale      0.86

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

_refine_diff_density_min         -1.82
_refine_diff_density_max         1.66


# 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 
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_refine_ls_number_reflns         14351
_refine_ls_number_restraints     880
_refine_ls_number_parameters     965
_oxford_refine_ls_R_factor_ref   0.0668
_refine_ls_wR_factor_ref         0.1535
_refine_ls_goodness_of_fit_ref   1.0127
_refine_ls_shift/su_max          0.0048674
_refine_ls_shift/su_mean         0.0001342


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        14354
_refine_ls_R_factor_all          0.0668
_refine_ls_wR_factor_all         0.1536

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                12408
_refine_ls_R_factor_gt           0.0593
_refine_ls_wR_factor_gt          0.1466

# 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 Fsqd
_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= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.06P)² +20.74P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;

# 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
Au1 Au 0.51588(2) 0.786188(13) 0.573222(6) 0.0590 1.0000 Uani . . . . . .
Cl2 Cl 0.4791(3) 0.90155(11) 0.55385(6) 0.1154 1.0000 Uani . . . . . .
C3 C 0.5493(4) 0.6846(3) 0.59027(12) 0.0439 1.0000 Uani . . . . . .
N4 N 0.5441(4) 0.6615(2) 0.62443(10) 0.0447 1.0000 Uani . . . . . .
C5 C 0.5004(5) 0.7043(3) 0.65464(13) 0.0505 1.0000 Uani . . . . . .
C6 C 0.3715(5) 0.6972(3) 0.66433(15) 0.0590 1.0000 Uani . . . . . .
C7 C 0.2745(5) 0.6502(4) 0.64327(17) 0.0636 1.0000 Uani . . . . . .
C8 C 0.1642(8) 0.6956(5) 0.6263(3) 0.1087 1.0000 Uani . . . . . .
C9 C 0.2251(7) 0.5902(5) 0.6674(2) 0.0914 1.0000 Uani . . . . . .
C10 C 0.3335(7) 0.7369(5) 0.6942(2) 0.0876 1.0000 Uani . . . . . .
C11 C 0.4155(10) 0.7817(5) 0.7135(2) 0.1122 1.0000 Uani . . . . . .
C12 C 0.5419(9) 0.7894(5) 0.7030(2) 0.0966 1.0000 Uani . . . . . .
C13 C 0.5876(6) 0.7507(4) 0.67363(16) 0.0654 1.0000 Uani . . . . . .
C14 C 0.7264(7) 0.7609(5) 0.6634(2) 0.0845 1.0000 Uani . . . . . .
C15 C 0.8203(8) 0.7476(5) 0.6970(3) 0.1040 1.0000 Uani . . . . . .
C16 C 0.7464(9) 0.8356(6) 0.6472(3) 0.1120 1.0000 Uani . . . . . .
C17 C 0.5705(4) 0.5827(3) 0.62848(11) 0.0432 1.0000 Uani . . . . . .
C18 C 0.5976(5) 0.5631(3) 0.58795(12) 0.0499 1.0000 Uani . . . . . .
N19 N 0.5791(3) 0.6311(2) 0.56812(10) 0.0435 1.0000 Uani . . . . . .
C20 C 0.5996(4) 0.6356(3) 0.52946(11) 0.0428 1.0000 Uani . . . . . .
C21 C 0.7260(4) 0.6456(3) 0.51852(13) 0.0488 1.0000 Uani . . . . . .
C22 C 0.7459(5) 0.6453(4) 0.48081(14) 0.0597 1.0000 Uani . . . . . .
C23 C 0.6444(5) 0.6349(4) 0.45546(14) 0.0596 1.0000 Uani . . . . . .
C24 C 0.5206(5) 0.6267(3) 0.46701(13) 0.0517 1.0000 Uani . . . . . .
C25 C 0.4952(4) 0.6270(3) 0.50433(12) 0.0436 1.0000 Uani . . . . . .
C26 C 0.3577(4) 0.6196(3) 0.51629(14) 0.0514 1.0000 Uani . . . . . .
C27 C 0.2899(5) 0.5542(3) 0.49884(17) 0.0606 1.0000 Uani . . . . . .
C28 C 0.2822(5) 0.6898(4) 0.5072(2) 0.0681 1.0000 Uani . . . . . .
C29 C 0.8394(5) 0.6570(4) 0.54538(15) 0.0601 1.0000 Uani . . . . . .
C30 C 0.8911(7) 0.7344(4) 0.5424(2) 0.0884 1.0000 Uani . . . . . .
C31 C 0.9457(5) 0.6020(4) 0.53937(19) 0.0730 1.0000 Uani . . . . . .
C32 C 0.6788(4) 0.5654(3) 0.65656(12) 0.0471 1.0000 Uani . . . . . .
B33 B 0.7018(5) 0.4800(4) 0.66765(14) 0.0477 1.0000 Uani . . . . . .
C34 C 0.8109(5) 0.4700(3) 0.70235(12) 0.0499 1.0000 Uani . . . . . .
C35 C 0.9006(5) 0.5204(3) 0.71459(15) 0.0598 1.0000 Uani . . . . . .
F36 F 0.9086(3) 0.5866(2) 0.69879(11) 0.0781 1.0000 Uani . . . . . .
C37 C 0.9891(5) 0.5088(4) 0.74378(16) 0.0665 1.0000 Uani . . . . . .
F38 F 1.0755(4) 0.5617(3) 0.75351(11) 0.0899 1.0000 Uani . . . . . .
C39 C 0.9914(5) 0.4450(4) 0.76186(14) 0.0689 1.0000 Uani . . . . . .
F40 F 1.0779(3) 0.4329(3) 0.79003(10) 0.0961 1.0000 Uani . . . . . .
C41 C 0.9064(5) 0.3909(4) 0.75056(17) 0.0678 1.0000 Uani . . . . . .
C42 C 0.8204(5) 0.4044(4) 0.72101(14) 0.0588 1.0000 Uani . . . . . .
F43 F 0.7417(3) 0.3491(2) 0.71129(10) 0.0692 1.0000 Uani . . . . . .
F44 F 0.9091(4) 0.3264(3) 0.76727(12) 0.0961 1.0000 Uani . . . . . .
C45 C 0.5593(5) 0.4510(3) 0.67987(13) 0.0479 1.0000 Uani . . . . . .
C46 C 0.4628(5) 0.4262(3) 0.65487(13) 0.0527 1.0000 Uani . . . . . .
F47 F 0.4874(3) 0.4245(2) 0.61837(8) 0.0620 1.0000 Uani . . . . . .
C48 C 0.3419(6) 0.4051(4) 0.66388(18) 0.0652 1.0000 Uani . . . . . .
F49 F 0.2552(3) 0.3817(3) 0.63736(12) 0.0883 1.0000 Uani . . . . . .
C50 C 0.3065(6) 0.4099(4) 0.70000(19) 0.0688 1.0000 Uani . . . . . .
F51 F 0.1868(4) 0.3907(3) 0.70933(14) 0.1008 1.0000 Uani . . . . . .
C52 C 0.3931(6) 0.4369(3) 0.72512(17) 0.0644 1.0000 Uani . . . . . .
C53 C 0.5153(5) 0.4565(3) 0.71532(14) 0.0545 1.0000 Uani . . . . . .
F54 F 0.5924(3) 0.4832(2) 0.74288(8) 0.0722 1.0000 Uani . . . . . .
F55 F 0.3580(4) 0.4453(2) 0.76036(10) 0.0858 1.0000 Uani . . . . . .
C56 C 0.7671(5) 0.4284(3) 0.63520(12) 0.0488 1.0000 Uani . . . . . .
C57 C 0.7359(5) 0.3577(3) 0.62603(14) 0.0571 1.0000 Uani . . . . . .
F58 F 0.6381(3) 0.32239(19) 0.64198(10) 0.0705 1.0000 Uani . . . . . .
C59 C 0.8018(6) 0.3155(4) 0.60153(17) 0.0658 1.0000 Uani . . . . . .
F60 F 0.7633(4) 0.2475(2) 0.59412(12) 0.0873 1.0000 Uani . . . . . .
C61 C 0.9064(5) 0.3433(4) 0.58493(15) 0.0625 1.0000 Uani . . . . . .
F62 F 0.9723(4) 0.3036(2) 0.56121(11) 0.0782 1.0000 Uani . . . . . .
C63 C 0.9456(5) 0.4130(4) 0.59319(14) 0.0560 1.0000 Uani . . . . . .
C64 C 0.8763(4) 0.4533(3) 0.61755(13) 0.0496 1.0000 Uani . . . . . .
F65 F 0.9235(3) 0.51961(19) 0.62486(9) 0.0612 1.0000 Uani . . . . . .
F66 F 1.0489(3) 0.4410(2) 0.57765(9) 0.0694 1.0000 Uani . . . . . .
O67 O 0.1902(9) 0.3211(6) 0.1647(2) 0.1430 0.543(6) Uani D . P 1 1 .
O68 O 0.1487(11) 0.3422(7) 0.1554(3) 0.1537 0.457(6) Uani D . P 1 2 .
C69 C 0.1838(14) 0.3101(10) 0.2035(3) 0.1408 0.543(6) Uani D . P 1 1 .
C70 C 0.0822(17) 0.3610(10) 0.1873(6) 0.1546 0.457(6) Uani D . P 1 2 .
C71 C 0.020(2) 0.2951(13) 0.1976(5) 0.1548 0.457(6) Uani D . P 1 2 .
C72 C 0.0534(15) 0.2862(11) 0.2081(4) 0.1389 0.543(6) Uani D . P 1 1 .
C73 C 0.006(3) 0.2513(14) 0.1659(7) 0.1544 0.457(6) Uani D . P 1 2 .
C74 C 0.0064(18) 0.2573(13) 0.1746(4) 0.1396 0.543(6) Uani D . P 1 1 .
C75 C 0.092(2) 0.2791(14) 0.1384(6) 0.1529 0.457(6) Uani D . P 1 2 .
C76 C 0.0798(17) 0.2886(13) 0.1455(3) 0.1398 0.543(6) Uani D . P 1 1 .
O77 O 0.3360(10) 0.3664(5) 0.0906(2) 0.1580 0.543(6) Uani D . P 1 1 .
O78 O 0.3523(10) 0.3499(7) 0.0939(2) 0.1567 0.457(6) Uani D . P 1 2 .
C79 C 0.4777(12) 0.3505(14) 0.0800(4) 0.1566 0.457(6) Uani D . P 1 2 .
C80 C 0.416(2) 0.3093(9) 0.0767(3) 0.1584 0.543(6) Uani D . P 1 1 .
C81 C 0.425(2) 0.3263(10) 0.0382(4) 0.1575 0.543(6) Uani D . P 1 1 .
C82 C 0.4559(18) 0.3632(12) 0.0415(4) 0.1574 0.457(6) Uani D . P 1 2 .
C83 C 0.328(2) 0.3406(17) 0.0315(3) 0.1566 0.457(6) Uani D . P 1 2 .
C84 C 0.328(2) 0.3774(10) 0.0286(2) 0.1598 0.543(6) Uani D . P 1 1 .
C85 C 0.296(2) 0.4148(9) 0.0614(3) 0.1577 0.543(6) Uani D . P 1 1 .
C86 C 0.2580(15) 0.3333(16) 0.0650(3) 0.1551 0.457(6) Uani D . P 1 2 .
O87 O 0.4253(11) 0.3508(6) 0.1819(3) 0.1732 0.457(6) Uani D . P 1 2 .
O88 O 0.4825(8) 0.3835(5) 0.1663(3) 0.1620 0.543(6) Uani D . P 1 1 .
C89 C 0.5795(12) 0.4352(9) 0.1601(5) 0.1707 0.543(6) Uani D . P 1 1 .
C90 C 0.450(2) 0.3890(12) 0.2153(3) 0.1794 0.457(6) Uani D . P 1 2 .
C91 C 0.6944(10) 0.4044(11) 0.1774(5) 0.1701 0.543(6) Uani D . P 1 1 .
C92 C 0.584(2) 0.3722(14) 0.2253(6) 0.1794 0.457(6) Uani D . P 1 2 .
C93 C 0.6561(14) 0.3557(12) 0.2047(6) 0.1673 0.543(6) Uani D . P 1 1 .
C94 C 0.6233(16) 0.3143(14) 0.2023(6) 0.1792 0.457(6) Uani D . P 1 2 .
C95 C 0.513(2) 0.2928(9) 0.1791(5) 0.1784 0.457(6) Uani D . P 1 2 .
C96 C 0.5205(14) 0.3380(11) 0.1971(5) 0.1663 0.543(6) Uani D . P 1 1 .
O97 O 0.2795(10) 0.4851(5) 0.1505(3) 0.1556 0.457(6) Uani D . P 1 2 .
O98 O 0.2578(10) 0.4842(4) 0.1380(4) 0.1711 0.543(6) Uani D . P 1 1 .
C99 C 0.1313(12) 0.5073(7) 0.1260(7) 0.1798 0.543(6) Uani D . P 1 1 .
C100 C 0.1569(14) 0.5152(7) 0.1553(6) 0.1569 0.457(6) Uani D . P 1 2 .
C101 C 0.1498(19) 0.5802(8) 0.1135(6) 0.1820 0.543(6) Uani D . P 1 1 .
C102 C 0.176(2) 0.5918(7) 0.1501(7) 0.1580 0.457(6) Uani D . P 1 2 .
C103 C 0.264(2) 0.6063(5) 0.1304(7) 0.1819 0.543(6) Uani D . P 1 1 .
C104 C 0.311(2) 0.6060(6) 0.1540(8) 0.1633 0.457(6) Uani D . P 1 2 .
C105 C 0.3447(16) 0.5448(5) 0.1403(8) 0.1799 0.543(6) Uani D . P 1 1 .
C106 C 0.3772(15) 0.5372(6) 0.1582(7) 0.1608 0.457(6) Uani D . P 1 2 .
Li107 Li 0.3112(7) 0.3841(4) 0.14220(19) 0.1557 1.0000 Uani D . . . . .
H71 H 0.3175 0.6265 0.6230 0.0791 1.0000 Uiso R . . . . .
H81 H 0.1009 0.6647 0.6142 0.1650 1.0000 Uiso R . . . . .
H83 H 0.1257 0.7200 0.6464 0.1649 1.0000 Uiso R . . . . .
H82 H 0.1958 0.7306 0.6090 0.1649 1.0000 Uiso R . . . . .
H91 H 0.1792 0.5552 0.6521 0.1340 1.0000 Uiso R . . . . .
H93 H 0.1684 0.6134 0.6844 0.1340 1.0000 Uiso R . . . . .
H92 H 0.2961 0.5679 0.6806 0.1341 1.0000 Uiso R . . . . .
H101 H 0.2491 0.7302 0.7023 0.1043 1.0000 Uiso R . . . . .
H111 H 0.3880 0.8089 0.7329 0.1260 1.0000 Uiso R . . . . .
H121 H 0.5975 0.8212 0.7157 0.1099 1.0000 Uiso R . . . . .
H141 H 0.7444 0.7245 0.6444 0.1021 1.0000 Uiso R . . . . .
H152 H 0.9080 0.7491 0.6895 0.1530 1.0000 Uiso R . . . . .
H151 H 0.8056 0.7860 0.7149 0.1529 1.0000 Uiso R . . . . .
H153 H 0.8038 0.7011 0.7076 0.1531 1.0000 Uiso R . . . . .
H162 H 0.8332 0.8389 0.6391 0.1611 1.0000 Uiso R . . . . .
H161 H 0.7332 0.8701 0.6665 0.1610 1.0000 Uiso R . . . . .
H163 H 0.6839 0.8433 0.6270 0.1610 1.0000 Uiso R . . . . .
H171 H 0.4918 0.5568 0.6357 0.0540 1.0000 Uiso R . . . . .
H181 H 0.6852 0.5481 0.5863 0.0645 1.0000 Uiso R . . . . .
H182 H 0.5380 0.5261 0.5778 0.0641 1.0000 Uiso R . . . . .
H221 H 0.8308 0.6488 0.4727 0.0714 1.0000 Uiso R . . . . .
H231 H 0.6595 0.6340 0.4307 0.0744 1.0000 Uiso R . . . . .
H241 H 0.4508 0.6222 0.4498 0.0606 1.0000 Uiso R . . . . .
H261 H 0.3630 0.6122 0.5431 0.0611 1.0000 Uiso R . . . . .
H271 H 0.2049 0.5470 0.5092 0.0944 1.0000 Uiso R . . . . .
H272 H 0.3432 0.5119 0.5034 0.0942 1.0000 Uiso R . . . . .
H273 H 0.2807 0.5641 0.4729 0.0942 1.0000 Uiso R . . . . .
H282 H 0.1938 0.6849 0.5138 0.1030 1.0000 Uiso R . . . . .
H281 H 0.3235 0.7296 0.5204 0.1030 1.0000 Uiso R . . . . .
H283 H 0.2857 0.6968 0.4807 0.1030 1.0000 Uiso R . . . . .
H291 H 0.8093 0.6498 0.5704 0.0748 1.0000 Uiso R . . . . .
H301 H 0.9638 0.7413 0.5596 0.1268 1.0000 Uiso R . . . . .
H302 H 0.8237 0.7671 0.5485 0.1269 1.0000 Uiso R . . . . .
H303 H 0.9183 0.7450 0.5180 0.1272 1.0000 Uiso R . . . . .
H311 H 1.0132 0.6071 0.5577 0.1091 1.0000 Uiso R . . . . .
H312 H 0.9097 0.5540 0.5409 0.1090 1.0000 Uiso R . . . . .
H313 H 0.9776 0.6080 0.5154 0.1091 1.0000 Uiso R . . . . .
H321 H 0.6594 0.5896 0.6790 0.0571 1.0000 Uiso R . . . . .
H322 H 0.7592 0.5853 0.6473 0.0573 1.0000 Uiso R . . . . .
H692 H 0.2013 0.3558 0.2163 0.1852 0.543(6) Uiso R . P 1 1 .
H691 H 0.2426 0.2720 0.2128 0.1852 0.543(6) Uiso R . P 1 1 .
H701 H 0.0633 0.4122 0.1892 0.1990 0.457(6) Uiso R . P 1 2 .
H702 H 0.1322 0.3455 0.2088 0.1991 0.457(6) Uiso R . P 1 2 .
H752 H 0.0392 0.2939 0.1170 0.1981 0.457(6) Uiso R . P 1 2 .
H751 H 0.1552 0.2437 0.1311 0.1981 0.457(6) Uiso R . P 1 2 .
H761 H 0.0191 0.3248 0.1362 0.1842 0.543(6) Uiso R . P 1 1 .
H762 H 0.1072 0.2580 0.1255 0.1842 0.543(6) Uiso R . P 1 1 .
H791 H 0.4832 0.4024 0.0769 0.1870 0.457(6) Uiso R . P 1 2 .
H792 H 0.5524 0.3321 0.0939 0.1871 0.457(6) Uiso R . P 1 2 .
H801 H 0.4993 0.3279 0.0837 0.2102 0.543(6) Uiso R . P 1 1 .
H802 H 0.4074 0.2603 0.0854 0.2100 0.543(6) Uiso R . P 1 1 .
H852 H 0.2858 0.4650 0.0679 0.2101 0.543(6) Uiso R . P 1 1 .
H851 H 0.2160 0.3922 0.0537 0.2100 0.543(6) Uiso R . P 1 1 .
H862 H 0.1745 0.3549 0.0672 0.1850 0.457(6) Uiso R . P 1 2 .
H861 H 0.2510 0.2818 0.0667 0.1850 0.457(6) Uiso R . P 1 2 .
H891 H 0.5687 0.4784 0.1752 0.2203 0.543(6) Uiso R . P 1 1 .
H892 H 0.5877 0.4494 0.1342 0.2202 0.543(6) Uiso R . P 1 1 .
H961 H 0.4619 0.3229 0.2154 0.2152 0.543(6) Uiso R . P 1 1 .
H962 H 0.5369 0.2988 0.1804 0.2151 0.543(6) Uiso R . P 1 1 .
H992 H 0.0773 0.5112 0.1472 0.2212 0.543(6) Uiso R . P 1 1 .
H1002 H 0.1197 0.5088 0.1791 0.1970 0.457(6) Uiso R . P 1 2 .
H1001 H 0.1010 0.4944 0.1363 0.1972 0.457(6) Uiso R . P 1 2 .
H1051 H 0.3945 0.5458 0.1636 0.2232 0.543(6) Uiso R . P 1 1 .
H1052 H 0.4024 0.5432 0.1198 0.2233 0.543(6) Uiso R . P 1 1 .
H1062 H 0.4398 0.5265 0.1781 0.2001 0.457(6) Uiso R . P 1 2 .
H1061 H 0.4215 0.5459 0.1357 0.2002 0.457(6) Uiso R . P 1 2 .
H912 H 0.7628 0.4345 0.1865 0.2176 0.543(6) Uiso R . P 1 1 .
H911 H 0.7242 0.3748 0.1582 0.2176 0.543(6) Uiso R . P 1 1 .
H721 H 0.0391 0.2606 0.2302 0.1753 0.543(6) Uiso R . P 1 1 .
H722 H -0.0035 0.3264 0.2062 0.1753 0.543(6) Uiso R . P 1 1 .
H711 H -0.0168 0.2841 0.2203 0.2021 0.457(6) Uiso R . P 1 2 .
H712 H -0.0410 0.3196 0.1820 0.2021 0.457(6) Uiso R . P 1 2 .
H742 H -0.0823 0.2465 0.1697 0.1802 0.543(6) Uiso R . P 1 1 .
H741 H 0.0533 0.2136 0.1782 0.1802 0.543(6) Uiso R . P 1 1 .
H732 H 0.0571 0.2230 0.1827 0.1995 0.457(6) Uiso R . P 1 2 .
H731 H -0.0644 0.2231 0.1563 0.1995 0.457(6) Uiso R . P 1 2 .
H1032 H 0.3048 0.6479 0.1211 0.2240 0.543(6) Uiso R . P 1 1 .
H1031 H 0.2300 0.6172 0.1536 0.2240 0.543(6) Uiso R . P 1 1 .
H1011 H 0.0771 0.6115 0.1132 0.2241 0.543(6) Uiso R . P 1 1 .
H1012 H 0.1805 0.5763 0.0894 0.2241 0.543(6) Uiso R . P 1 1 .
H1042 H 0.3487 0.6508 0.1478 0.2016 0.457(6) Uiso R . P 1 2 .
H1041 H 0.2940 0.6056 0.1795 0.2016 0.457(6) Uiso R . P 1 2 .
H1022 H 0.1081 0.6222 0.1576 0.1961 0.457(6) Uiso R . P 1 2 .
H1021 H 0.1898 0.5994 0.1248 0.1961 0.457(6) Uiso R . P 1 2 .
H832 H 0.3102 0.3899 0.0261 0.1805 0.457(6) Uiso R . P 1 2 .
H831 H 0.2994 0.3115 0.0113 0.1805 0.457(6) Uiso R . P 1 2 .
H821 H 0.5066 0.3848 0.0234 0.1822 0.457(6) Uiso R . P 1 2 .
H822 H 0.4758 0.3132 0.0433 0.1822 0.457(6) Uiso R . P 1 2 .
H842 H 0.3992 0.4094 0.0326 0.2130 0.543(6) Uiso R . P 1 1 .
H841 H 0.2902 0.3852 0.0047 0.2130 0.543(6) Uiso R . P 1 1 .
H811 H 0.4992 0.3166 0.0245 0.2121 0.543(6) Uiso R . P 1 1 .
H812 H 0.3576 0.2941 0.0306 0.2121 0.543(6) Uiso R . P 1 1 .
H932 H 0.6387 0.3846 0.2255 0.2126 0.543(6) Uiso R . P 1 1 .
H931 H 0.7148 0.3183 0.2119 0.2126 0.543(6) Uiso R . P 1 1 .
H1063 H 0.6099 0.3722 0.2501 0.2268 0.457(6) Uiso . . P 1 2 .
H921 H 0.6223 0.4152 0.2121 0.2268 0.457(6) Uiso R . P 1 2 .
H901 H 0.4159 0.4363 0.2174 0.2254 0.457(6) Uiso R . P 1 2 .
H902 H 0.4080 0.3573 0.2314 0.2254 0.457(6) Uiso R . P 1 2 .
H942 H 0.7142 0.3123 0.2002 0.2298 0.457(6) Uiso R . P 1 2 .
H941 H 0.5964 0.2746 0.2167 0.2298 0.457(6) Uiso R . P 1 2 .
H952 H 0.5612 0.3169 0.1612 0.2295 0.457(6) Uiso R . P 1 2 .
H951 H 0.4930 0.2452 0.1708 0.2295 0.457(6) Uiso R . P 1 2 .
H991 H 0.0885 0.4782 0.1078 0.2082 0.543(6) Uiso R . P 1 1 .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          1.519(6)
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
Au1 . Cl2 . 2.276(2) yes
Au1 . C3 . 2.005(5) yes
C3 . N4 . 1.317(6) yes
C3 . N19 . 1.323(6) yes
N4 . C5 . 1.444(6) yes
N4 . C17 . 1.491(6) yes
C5 . C6 . 1.403(7) yes
C5 . C13 . 1.406(8) yes
C6 . C7 . 1.512(8) yes
C6 . C10 . 1.384(8) yes
C7 . C8 . 1.527(9) yes
C7 . C9 . 1.518(10) yes
C7 . H71 . 0.981 no
C8 . H81 . 0.963 no
C8 . H83 . 0.963 no
C8 . H82 . 0.970 no
C9 . H91 . 0.965 no
C9 . H93 . 0.972 no
C9 . H92 . 0.956 no
C10 . C11 . 1.360(12) yes
C10 . H101 . 0.943 no
C11 . C12 . 1.387(12) yes
C11 . H111 . 0.923 no
C12 . C13 . 1.388(9) yes
C12 . H121 . 0.931 no
C13 . C14 . 1.514(9) yes
C14 . C15 . 1.550(11) yes
C14 . C16 . 1.520(13) yes
C14 . H141 . 0.990 no
C15 . H152 . 0.962 no
C15 . H151 . 0.978 no
C15 . H153 . 0.960 no
C16 . H162 . 0.961 no
C16 . H161 . 0.965 no
C16 . H163 . 0.967 no
C17 . C18 . 1.556(6) yes
C17 . C32 . 1.518(6) yes
C17 . H171 . 0.992 no
C18 . N19 . 1.458(6) yes
C18 . H181 . 0.955 no
C18 . H182 . 0.984 no
N19 . C20 . 1.434(5) yes
C20 . C21 . 1.399(6) yes
C20 . C25 . 1.395(6) yes
C21 . C22 . 1.396(7) yes
C21 . C29 . 1.509(6) yes
C22 . C23 . 1.381(7) yes
C22 . H221 . 0.944 no
C23 . C24 . 1.377(7) yes
C23 . H231 . 0.920 no
C24 . C25 . 1.394(6) yes
C24 . H241 . 0.940 no
C25 . C26 . 1.515(6) yes
C26 . C27 . 1.525(7) yes
C26 . C28 . 1.545(8) yes
C26 . H261 . 0.982 no
C27 . H271 . 0.982 no
C27 . H272 . 0.969 no
C27 . H273 . 0.962 no
C28 . H282 . 0.963 no
C28 . H281 . 0.970 no
C28 . H283 . 0.975 no
C29 . C30 . 1.537(10) yes
C29 . C31 . 1.523(8) yes
C29 . H291 . 0.985 no
C30 . H301 . 0.966 no
C30 . H302 . 0.959 no
C30 . H303 . 0.965 no
C31 . H311 . 0.950 no
C31 . H312 . 0.967 no
C31 . H313 . 0.952 no
C32 . B33 . 1.647(8) yes
C32 . H321 . 0.960 no
C32 . H322 . 0.985 no
B33 . C34 . 1.668(7) yes
B33 . C45 . 1.651(7) yes
B33 . C56 . 1.684(7) yes
C34 . C35 . 1.377(8) yes
C34 . C42 . 1.392(8) yes
C35 . F36 . 1.357(7) yes
C35 . C37 . 1.389(7) yes
C37 . F38 . 1.364(8) yes
C37 . C39 . 1.352(10) yes
C39 . F40 . 1.350(6) yes
C39 . C41 . 1.383(10) yes
C41 . C42 . 1.389(8) yes
C41 . F44 . 1.341(8) yes
C42 . F43 . 1.347(7) yes
C45 . C46 . 1.399(7) yes
C45 . C53 . 1.391(6) yes
C46 . F47 . 1.363(5) yes
C46 . C48 . 1.367(7) yes
C48 . F49 . 1.360(7) yes
C48 . C50 . 1.383(9) yes
C50 . F51 . 1.349(7) yes
C50 . C52 . 1.348(10) yes
C52 . C53 . 1.380(8) yes
C52 . F55 . 1.357(6) yes
C53 . F54 . 1.348(6) yes
C56 . C57 . 1.386(8) yes
C56 . C64 . 1.403(7) yes
C57 . F58 . 1.358(6) yes
C57 . C59 . 1.388(7) yes
C59 . F60 . 1.344(8) yes
C59 . C61 . 1.366(8) yes
C61 . F62 . 1.343(6) yes
C61 . C63 . 1.382(9) yes
C63 . C64 . 1.383(7) yes
C63 . F66 . 1.337(6) yes
C64 . F65 . 1.345(6) yes
O67 . C69 . 1.429(5) yes
O67 . C76 . 1.445(5) yes
O67 . Li107 . 1.923(6) yes
O68 . C70 . 1.419(6) yes
O68 . C75 . 1.435(6) yes
O68 . Li107 . 1.936(7) yes
C69 . C72 . 1.441(5) yes
C69 . H692 . 0.979 no
C69 . H691 . 0.982 no
C70 . C71 . 1.435(5) yes
C70 . H701 . 0.970 no
C70 . H702 . 0.963 no
C71 . C73 . 1.413(6) yes
C71 . H711 . 0.950 no
C71 . H712 . 0.950 no
C72 . C74 . 1.399(5) yes
C72 . H721 . 0.950 no
C72 . H722 . 0.950 no
C73 . C75 . 1.462(5) yes
C73 . H732 . 0.950 no
C73 . H731 . 0.950 no
C74 . C76 . 1.452(6) yes
C74 . H742 . 0.950 no
C74 . H741 . 0.950 no
C75 . H752 . 0.972 no
C75 . H751 . 0.973 no
C76 . H761 . 0.970 no
C76 . H762 . 0.975 no
O77 . C80 . 1.445(5) yes
O77 . C85 . 1.437(5) yes
O77 . Li107 . 1.934(6) yes
O78 . C79 . 1.416(6) yes
O78 . C86 . 1.437(6) yes
O78 . Li107 . 1.931(7) yes
C79 . C82 . 1.429(5) yes
C79 . H791 . 0.968 no
C79 . H792 . 0.968 no
C80 . C81 . 1.445(6) yes
C80 . H801 . 0.957 no
C80 . H802 . 0.967 no
C81 . C84 . 1.410(5) yes
C81 . H811 . 0.950 no
C81 . H812 . 0.950 no
C82 . C83 . 1.421(6) yes
C82 . H821 . 0.950 no
C82 . H822 . 0.950 no
C83 . C86 . 1.454(5) yes
C83 . H832 . 0.950 no
C83 . H831 . 0.950 no
C84 . C85 . 1.433(5) yes
C84 . H842 . 0.950 no
C84 . H841 . 0.950 no
C85 . H852 . 0.966 no
C85 . H851 . 0.962 no
C86 . H862 . 0.960 no
C86 . H861 . 0.958 no
O87 . C90 . 1.421(6) yes
O87 . C95 . 1.412(6) yes
O87 . Li107 . 1.926(7) yes
O88 . C89 . 1.414(6) yes
O88 . C96 . 1.443(6) yes
O88 . Li107 . 1.945(6) yes
C89 . C91 . 1.439(5) yes
C89 . H891 . 0.978 no
C89 . H892 . 0.985 no
C90 . C92 . 1.451(6) yes
C90 . H901 . 0.950 no
C90 . H902 . 0.950 no
C91 . C93 . 1.413(6) yes
C91 . H912 . 0.950 no
C91 . H911 . 0.950 no
C92 . C94 . 1.429(5) yes
C92 . H1063 . 0.932 no
C92 . H921 . 1.018 no
C93 . C96 . 1.459(5) yes
C93 . H932 . 0.950 no
C93 . H931 . 0.950 no
C94 . C95 . 1.449(6) yes
C94 . H942 . 0.950 no
C94 . H941 . 0.950 no
C95 . H952 . 0.950 no
C95 . H951 . 0.950 no
C96 . H961 . 0.963 no
C96 . H962 . 0.966 no
O97 . C100 . 1.406(5) yes
O97 . C106 . 1.418(6) yes
O97 . Li107 . 1.925(7) yes
O98 . C99 . 1.430(6) yes
O98 . C105 . 1.439(5) yes
O98 . Li107 . 1.937(7) yes
C99 . C101 . 1.440(5) yes
C99 . H992 . 0.974 no
C99 . H991 . 0.950 no
C100 . C102 . 1.444(6) yes
C100 . H1002 . 0.970 no
C100 . H1001 . 0.963 no
C101 . C103 . 1.393(6) yes
C101 . H1011 . 0.950 no
C101 . H1012 . 0.950 no
C102 . C104 . 1.422(6) yes
C102 . H1022 . 0.950 no
C102 . H1021 . 0.950 no
C103 . C105 . 1.450(6) yes
C103 . H1032 . 0.950 no
C103 . H1031 . 0.950 no
C104 . C106 . 1.452(6) yes
C104 . H1042 . 0.950 no
C104 . H1041 . 0.950 no
C105 . H1051 . 0.974 no
C105 . H1052 . 0.978 no
C106 . H1062 . 0.971 no
C106 . H1061 . 0.971 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
Cl2 . Au1 . C3 . 179.72(14) yes
Au1 . C3 . N4 . 125.6(3) yes
Au1 . C3 . N19 . 123.8(3) yes
N4 . C3 . N19 . 110.6(5) yes
C3 . N4 . C5 . 124.6(4) yes
C3 . N4 . C17 . 113.3(4) yes
C5 . N4 . C17 . 121.6(4) yes
N4 . C5 . C6 . 118.3(5) yes
N4 . C5 . C13 . 119.5(4) yes
C6 . C5 . C13 . 122.2(5) yes
C5 . C6 . C7 . 123.1(5) yes
C5 . C6 . C10 . 117.1(6) yes
C7 . C6 . C10 . 119.8(6) yes
C6 . C7 . C8 . 111.0(6) yes
C6 . C7 . C9 . 111.2(6) yes
C8 . C7 . C9 . 111.7(6) yes
C6 . C7 . H71 . 108.9 no
C8 . C7 . H71 . 107.4 no
C9 . C7 . H71 . 106.5 no
C7 . C8 . H81 . 110.0 no
C7 . C8 . H83 . 106.3 no
H81 . C8 . H83 . 109.3 no
C7 . C8 . H82 . 111.2 no
H81 . C8 . H82 . 110.1 no
H83 . C8 . H82 . 109.9 no
C7 . C9 . H91 . 109.2 no
C7 . C9 . H93 . 105.9 no
H91 . C9 . H93 . 111.5 no
C7 . C9 . H92 . 109.6 no
H91 . C9 . H92 . 110.4 no
H93 . C9 . H92 . 110.1 no
C6 . C10 . C11 . 122.4(7) yes
C6 . C10 . H101 . 118.4 no
C11 . C10 . H101 . 119.1 no
C10 . C11 . C12 . 119.8(6) yes
C10 . C11 . H111 . 121.3 no
C12 . C11 . H111 . 118.9 no
C11 . C12 . C13 . 121.2(7) yes
C11 . C12 . H121 . 120.1 no
C13 . C12 . H121 . 118.8 no
C5 . C13 . C12 . 117.3(6) yes
C5 . C13 . C14 . 123.6(5) yes
C12 . C13 . C14 . 119.1(6) yes
C13 . C14 . C15 . 110.9(7) yes
C13 . C14 . C16 . 110.9(7) yes
C15 . C14 . C16 . 111.0(6) yes
C13 . C14 . H141 . 107.3 no
C15 . C14 . H141 . 108.2 no
C16 . C14 . H141 . 108.4 no
C14 . C15 . H152 . 109.8 no
C14 . C15 . H151 . 107.3 no
H152 . C15 . H151 . 110.2 no
C14 . C15 . H153 . 109.9 no
H152 . C15 . H153 . 109.0 no
H151 . C15 . H153 . 110.6 no
C14 . C16 . H162 . 108.9 no
C14 . C16 . H161 . 107.0 no
H162 . C16 . H161 . 110.3 no
C14 . C16 . H163 . 109.2 no
H162 . C16 . H163 . 111.4 no
H161 . C16 . H163 . 110.0 no
N4 . C17 . C18 . 100.1(4) yes
N4 . C17 . C32 . 113.6(4) yes
C18 . C17 . C32 . 115.4(4) yes
N4 . C17 . H171 . 110.5 no
C18 . C17 . H171 . 108.9 no
C32 . C17 . H171 . 108.2 no
C17 . C18 . N19 . 104.0(4) yes
C17 . C18 . H181 . 110.0 no
N19 . C18 . H181 . 109.0 no
C17 . C18 . H182 . 112.3 no
N19 . C18 . H182 . 110.4 no
H181 . C18 . H182 . 110.9 no
C18 . N19 . C3 . 112.0(4) yes
C18 . N19 . C20 . 120.9(4) yes
C3 . N19 . C20 . 127.0(4) yes
N19 . C20 . C21 . 117.9(4) yes
N19 . C20 . C25 . 119.5(4) yes
C21 . C20 . C25 . 122.6(4) yes
C20 . C21 . C22 . 117.4(4) yes
C20 . C21 . C29 . 123.2(4) yes
C22 . C21 . C29 . 119.5(4) yes
C21 . C22 . C23 . 121.0(4) yes
C21 . C22 . H221 . 119.2 no
C23 . C22 . H221 . 119.6 no
C22 . C23 . C24 . 120.3(4) yes
C22 . C23 . H231 . 119.8 no
C24 . C23 . H231 . 119.9 no
C23 . C24 . C25 . 121.0(4) yes
C23 . C24 . H241 . 120.4 no
C25 . C24 . H241 . 118.5 no
C20 . C25 . C24 . 117.7(4) yes
C20 . C25 . C26 . 122.3(4) yes
C24 . C25 . C26 . 120.0(4) yes
C25 . C26 . C27 . 112.0(4) yes
C25 . C26 . C28 . 109.7(5) yes
C27 . C26 . C28 . 111.0(4) yes
C25 . C26 . H261 . 106.6 no
C27 . C26 . H261 . 107.8 no
C28 . C26 . H261 . 109.5 no
C26 . C27 . H271 . 110.7 no
C26 . C27 . H272 . 108.7 no
H271 . C27 . H272 . 109.9 no
C26 . C27 . H273 . 106.3 no
H271 . C27 . H273 . 110.5 no
H272 . C27 . H273 . 110.7 no
C26 . C28 . H282 . 110.3 no
C26 . C28 . H281 . 108.9 no
H282 . C28 . H281 . 110.5 no
C26 . C28 . H283 . 106.5 no
H282 . C28 . H283 . 109.8 no
H281 . C28 . H283 . 110.7 no
C21 . C29 . C30 . 110.4(5) yes
C21 . C29 . C31 . 111.2(5) yes
C30 . C29 . C31 . 110.8(5) yes
C21 . C29 . H291 . 108.1 no
C30 . C29 . H291 . 108.5 no
C31 . C29 . H291 . 107.7 no
C29 . C30 . H301 . 110.0 no
C29 . C30 . H302 . 108.2 no
H301 . C30 . H302 . 108.9 no
C29 . C30 . H303 . 111.9 no
H301 . C30 . H303 . 108.6 no
H302 . C30 . H303 . 109.3 no
C29 . C31 . H311 . 110.5 no
C29 . C31 . H312 . 108.7 no
H311 . C31 . H312 . 108.9 no
C29 . C31 . H313 . 109.7 no
H311 . C31 . H313 . 110.9 no
H312 . C31 . H313 . 108.1 no
C17 . C32 . B33 . 117.5(4) yes
C17 . C32 . H321 . 107.3 no
B33 . C32 . H321 . 105.9 no
C17 . C32 . H322 . 107.6 no
B33 . C32 . H322 . 109.1 no
H321 . C32 . H322 . 109.3 no
C32 . B33 . C34 . 112.2(4) yes
C32 . B33 . C45 . 104.9(4) yes
C34 . B33 . C45 . 110.2(4) yes
C32 . B33 . C56 . 115.5(4) yes
C34 . B33 . C56 . 100.8(4) yes
C45 . B33 . C56 . 113.4(4) yes
B33 . C34 . C35 . 126.6(5) yes
B33 . C34 . C42 . 119.8(5) yes
C35 . C34 . C42 . 113.6(5) yes
C34 . C35 . F36 . 121.8(5) yes
C34 . C35 . C37 . 123.8(6) yes
F36 . C35 . C37 . 114.4(6) yes
C35 . C37 . F38 . 119.4(6) yes
C35 . C37 . C39 . 120.3(6) yes
F38 . C37 . C39 . 120.2(5) yes
C37 . C39 . F40 . 120.8(7) yes
C37 . C39 . C41 . 119.3(5) yes
F40 . C39 . C41 . 119.9(6) yes
C39 . C41 . C42 . 118.6(6) yes
C39 . C41 . F44 . 120.6(5) yes
C42 . C41 . F44 . 120.7(7) yes
C34 . C42 . C41 . 124.3(6) yes
C34 . C42 . F43 . 120.4(5) yes
C41 . C42 . F43 . 115.3(6) yes
B33 . C45 . C46 . 123.7(4) yes
B33 . C45 . C53 . 124.1(5) yes
C46 . C45 . C53 . 111.8(4) yes
C45 . C46 . F47 . 118.8(4) yes
C45 . C46 . C48 . 125.1(5) yes
F47 . C46 . C48 . 116.1(5) yes
C46 . C48 . F49 . 120.4(5) yes
C46 . C48 . C50 . 119.6(6) yes
F49 . C48 . C50 . 120.0(5) yes
C48 . C50 . F51 . 120.5(7) yes
C48 . C50 . C52 . 118.1(5) yes
F51 . C50 . C52 . 121.3(6) yes
C50 . C52 . C53 . 120.9(5) yes
C50 . C52 . F55 . 118.9(5) yes
C53 . C52 . F55 . 120.1(6) yes
C45 . C53 . C52 . 124.3(5) yes
C45 . C53 . F54 . 120.5(5) yes
C52 . C53 . F54 . 115.2(5) yes
B33 . C56 . C57 . 127.4(4) yes
B33 . C56 . C64 . 119.5(5) yes
C57 . C56 . C64 . 112.6(4) yes
C56 . C57 . F58 . 121.5(4) yes
C56 . C57 . C59 . 124.8(5) yes
F58 . C57 . C59 . 113.7(5) yes
C57 . C59 . F60 . 120.4(5) yes
C57 . C59 . C61 . 119.6(6) yes
F60 . C59 . C61 . 120.0(5) yes
C59 . C61 . F62 . 120.9(6) yes
C59 . C61 . C63 . 119.2(5) yes
F62 . C61 . C63 . 119.9(5) yes
C61 . C63 . C64 . 119.1(5) yes
C61 . C63 . F66 . 120.2(5) yes
C64 . C63 . F66 . 120.7(6) yes
C56 . C64 . C63 . 124.7(5) yes
C56 . C64 . F65 . 120.2(4) yes
C63 . C64 . F65 . 115.0(5) yes
C69 . O67 . C76 . 110.32(7) yes
C69 . O67 . Li107 . 124.42(7) yes
C76 . O67 . Li107 . 124.41(7) yes
C70 . O68 . C75 . 110.25(7) yes
C70 . O68 . Li107 . 124.39(7) yes
C75 . O68 . Li107 . 124.40(7) yes
O67 . C69 . C72 . 104.13(7) yes
O67 . C69 . H692 . 109.5 no
C72 . C69 . H692 . 111.4 no
O67 . C69 . H691 . 112.7 no
C72 . C69 . H691 . 108.1 no
H692 . C69 . H691 . 110.9 no
O68 . C70 . C71 . 104.09(7) yes
O68 . C70 . H701 . 113.8 no
C71 . C70 . H701 . 135.9 no
O68 . C70 . H702 . 109.1 no
C71 . C70 . H702 . 76.4 no
H701 . C70 . H702 . 109.7 no
C70 . C71 . C73 . 107.93(7) yes
C70 . C71 . H711 . 127.8 no
C73 . C71 . H711 . 123.6 no
C70 . C71 . H712 . 74.5 no
C73 . C71 . H712 . 75.1 no
H711 . C71 . H712 . 109.5 no
C69 . C72 . C74 . 107.94(7) yes
C69 . C72 . H721 . 115.8 no
C74 . C72 . H721 . 119.0 no
C69 . C72 . H722 . 109.5 no
C74 . C72 . H722 . 92.6 no
H721 . C72 . H722 . 109.5 no
C71 . C73 . C75 . 107.95(7) yes
C71 . C73 . H732 . 75.7 no
C75 . C73 . H732 . 107.0 no
C71 . C73 . H731 . 132.0 no
C75 . C73 . H731 . 115.0 no
H732 . C73 . H731 . 109.5 no
C72 . C74 . C76 . 107.94(7) yes
C72 . C74 . H742 . 122.7 no
C76 . C74 . H742 . 118.8 no
C72 . C74 . H741 . 92.9 no
C76 . C74 . H741 . 99.1 no
H742 . C74 . H741 . 109.5 no
C73 . C75 . O68 . 104.15(7) yes
C73 . C75 . H752 . 108.0 no
O68 . C75 . H752 . 108.8 no
C73 . C75 . H751 . 112.9 no
O68 . C75 . H751 . 113.4 no
H752 . C75 . H751 . 109.3 no
C74 . C76 . O67 . 104.16(7) yes
C74 . C76 . H761 . 100.1 no
O67 . C76 . H761 . 111.7 no
C74 . C76 . H762 . 119.4 no
O67 . C76 . H762 . 110.6 no
H761 . C76 . H762 . 110.4 no
C80 . O77 . C85 . 110.33(7) yes
C80 . O77 . Li107 . 124.44(7) yes
C85 . O77 . Li107 . 124.44(7) yes
C79 . O78 . C86 . 110.26(7) yes
C79 . O78 . Li107 . 124.39(7) yes
C86 . O78 . Li107 . 124.41(7) yes
O78 . C79 . C82 . 104.11(7) yes
O78 . C79 . H791 . 96.3 no
C82 . C79 . H791 . 74.4 no
O78 . C79 . H792 . 122.6 no
C82 . C79 . H792 . 131.1 no
H791 . C79 . H792 . 111.1 no
O77 . C80 . C81 . 104.15(7) yes
O77 . C80 . H801 . 99.8 no
C81 . C80 . H801 . 94.7 no
O77 . C80 . H802 . 120.7 no
C81 . C80 . H802 . 122.2 no
H801 . C80 . H802 . 110.1 no
C80 . C81 . C84 . 107.93(7) yes
C80 . C81 . H811 . 123.8 no
C84 . C81 . H811 . 125.5 no
C80 . C81 . H812 . 93.7 no
C84 . C81 . H812 . 80.9 no
H811 . C81 . H812 . 109.5 no
C79 . C82 . C83 . 107.93(7) yes
C79 . C82 . H821 . 132.9 no
C83 . C82 . H821 . 119.1 no
C79 . C82 . H822 . 75.5 no
C83 . C82 . H822 . 85.9 no
H821 . C82 . H822 . 109.5 no
C82 . C83 . C86 . 107.96(7) yes
C82 . C83 . H832 . 86.6 no
C86 . C83 . H832 . 99.3 no
C82 . C83 . H831 . 128.5 no
C86 . C83 . H831 . 116.5 no
H832 . C83 . H831 . 109.5 no
C81 . C84 . C85 . 107.93(7) yes
C81 . C84 . H842 . 81.0 no
C85 . C84 . H842 . 77.1 no
C81 . C84 . H841 . 126.3 no
C85 . C84 . H841 . 125.8 no
H842 . C84 . H841 . 109.5 no
O77 . C85 . C84 . 104.13(7) yes
O77 . C85 . H852 . 116.8 no
C84 . C85 . H852 . 134.7 no
O77 . C85 . H851 . 99.1 no
C84 . C85 . H851 . 77.2 no
H852 . C85 . H851 . 112.6 no
C83 . C86 . O78 . 104.14(7) yes
C83 . C86 . H862 . 121.2 no
O78 . C86 . H862 . 115.9 no
C83 . C86 . H861 . 100.9 no
O78 . C86 . H861 . 102.5 no
H862 . C86 . H861 . 109.7 no
C90 . O87 . C95 . 110.23(7) yes
C90 . O87 . Li107 . 124.40(7) yes
C95 . O87 . Li107 . 124.40(7) yes
C89 . O88 . C96 . 110.31(7) yes
C89 . O88 . Li107 . 124.46(7) yes
C96 . O88 . Li107 . 124.47(7) yes
O88 . C89 . C91 . 104.09(7) yes
O88 . C89 . H891 . 111.4 no
C91 . C89 . H891 . 101.1 no
O88 . C89 . H892 . 115.2 no
C91 . C89 . H892 . 114.8 no
H891 . C89 . H892 . 109.5 no
O87 . C90 . C92 . 104.12(7) yes
O87 . C90 . H901 . 118.2 no
C92 . C90 . H901 . 122.4 no
O87 . C90 . H902 . 98.6 no
C92 . C90 . H902 . 100.2 no
H901 . C90 . H902 . 109.5 no
C89 . C91 . C93 . 107.92(7) yes
C89 . C91 . H912 . 120.8 no
C93 . C91 . H912 . 110.9 no
C89 . C91 . H911 . 101.4 no
C93 . C91 . H911 . 105.0 no
H912 . C91 . H911 . 109.5 no
C90 . C92 . C94 . 107.96(7) yes
C90 . C92 . H1063 . 118.2 no
C94 . C92 . H1063 . 119.4 no
C90 . C92 . H921 . 95.9 no
C94 . C92 . H921 . 100.7 no
H1063 . C92 . H921 . 110.7 no
C91 . C93 . C96 . 107.94(7) yes
C91 . C93 . H932 . 105.6 no
C96 . C93 . H932 . 93.5 no
C91 . C93 . H931 . 117.6 no
C96 . C93 . H931 . 119.3 no
H932 . C93 . H931 . 109.5 no
C92 . C94 . C95 . 107.96(7) yes
C92 . C94 . H942 . 112.7 no
C95 . C94 . H942 . 134.7 no
C92 . C94 . H941 . 99.2 no
C95 . C94 . H941 . 82.3 no
H942 . C94 . H941 . 109.5 no
C94 . C95 . O87 . 104.10(7) yes
C94 . C95 . H952 . 80.9 no
O87 . C95 . H952 . 93.0 no
C94 . C95 . H951 . 126.3 no
O87 . C95 . H951 . 126.7 no
H952 . C95 . H951 . 109.5 no
C93 . C96 . O88 . 104.13(7) yes
C93 . C96 . H961 . 124.5 no
O88 . C96 . H961 . 123.2 no
C93 . C96 . H962 . 95.3 no
O88 . C96 . H962 . 89.9 no
H961 . C96 . H962 . 110.6 no
C100 . O97 . C106 . 110.33(7) yes
C100 . O97 . Li107 . 124.51(7) yes
C106 . O97 . Li107 . 124.51(7) yes
C99 . O98 . C105 . 110.32(7) yes
C99 . O98 . Li107 . 124.43(7) yes
C105 . O98 . Li107 . 124.43(7) yes
O98 . C99 . C101 . 104.14(7) yes
O98 . C99 . H992 . 109.5 no
C101 . C99 . H992 . 105.5 no
O98 . C99 . H991 . 116.0 no
C101 . C99 . H991 . 112.0 no
H992 . C99 . H991 . 109.0 no
O97 . C100 . C102 . 104.09(7) yes
O97 . C100 . H1002 . 117.4 no
C102 . C100 . H1002 . 107.4 no
O97 . C100 . H1001 . 105.7 no
C102 . C100 . H1001 . 112.4 no
H1002 . C100 . H1001 . 109.8 no
C99 . C101 . C103 . 107.92(7) yes
C99 . C101 . H1011 . 117.3 no
C103 . C101 . H1011 . 116.8 no
C99 . C101 . H1012 . 105.9 no
C103 . C101 . H1012 . 97.0 no
H1011 . C101 . H1012 . 109.5 no
C100 . C102 . C104 . 107.93(7) yes
C100 . C102 . H1022 . 116.0 no
C104 . C102 . H1022 . 126.8 no
C100 . C102 . H1021 . 107.5 no
C104 . C102 . H1021 . 83.1 no
H1022 . C102 . H1021 . 109.5 no
C101 . C103 . C105 . 107.93(7) yes
C101 . C103 . H1032 . 120.5 no
C105 . C103 . H1032 . 117.5 no
C101 . C103 . H1031 . 97.3 no
C105 . C103 . H1031 . 100.2 no
H1032 . C103 . H1031 . 109.5 no
C102 . C104 . C106 . 107.95(7) yes
C102 . C104 . H1042 . 123.6 no
C106 . C104 . H1042 . 126.2 no
C102 . C104 . H1041 . 82.8 no
C106 . C104 . H1041 . 89.8 no
H1042 . C104 . H1041 . 109.5 no
C103 . C105 . O98 . 104.15(7) yes
C103 . C105 . H1051 . 118.8 no
O98 . C105 . H1051 . 111.8 no
C103 . C105 . H1052 . 101.6 no
O98 . C105 . H1052 . 109.5 no
H1051 . C105 . H1052 . 110.2 no
C104 . C106 . O97 . 104.10(7) yes
C104 . C106 . H1062 . 123.9 no
O97 . C106 . H1062 . 117.1 no
C104 . C106 . H1061 . 90.3 no
O97 . C106 . H1061 . 107.8 no
H1062 . C106 . H1061 . 109.8 no
O88 . Li107 . O98 . 107.1(5) yes
O88 . Li107 . O77 . 106.2(5) yes
O98 . Li107 . O77 . 97.8(5) yes
O88 . Li107 . O67 . 113.9(5) yes
O98 . Li107 . O67 . 115.1(6) yes
O77 . Li107 . O67 . 115.3(5) yes
O87 . Li107 . O78 . 115.0(5) yes
O87 . Li107 . O68 . 101.4(6) yes
O78 . Li107 . O68 . 108.9(5) yes
O87 . Li107 . O97 . 107.3(5) yes
O78 . Li107 . O97 . 120.5(6) yes
O68 . Li107 . O97 . 101.2(5) yes
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 . C46 . 129.96(15) 0.992 2.537 3.264(16) yes
C70 . H701 . C100 . 129.0(4) 0.970 2.491 3.192(16) yes
C73 . H731 . C59 3_454 147.8(4) 0.950 2.481 3.323(16) yes
C74 . H731 . C59 3_454 160(2) 1.158 2.481 3.589(16) yes
C102 . H1031 . C104 . 125.3(18) 0.739 0.861 1.422(16) yes
C92 . H921 . C89 . 121.7(8) 1.018 1.960 2.641(16) yes
C92 . H921 . C91 . 120.5(13) 1.018 1.510 2.208(16) yes
C95 . H952 . C89 . 122.0(8) 0.950 2.198 2.819(16) yes
C95 . H952 . C91 . 120.6(8) 0.950 2.192 2.798(16) yes


_iucr_refine_instructions_details_constraints 
;
#
# Punched on 13/10/16 at 14:04:05
#
#LIST     12                                                                    
BLOCK SCALE X'S, U'S 
EQUIV PART(1001,OCC) PART(1002,OCC) 
WEIGHT -1 PART(1002,OCC) 
RIDE C   (   7,X'S) H   (  71,X'S) 
RIDE C   (   8,X'S) H   (  81,X'S) H   (  83,X'S) H   (  82,X'S) 
RIDE C   (   9,X'S) H   (  92,X'S) H   (  91,X'S) H   (  93,X'S) 
RIDE C   (  10,X'S) H   ( 101,X'S) 
RIDE C   (  11,X'S) H   ( 111,X'S) 
RIDE C   (  12,X'S) H   ( 121,X'S) 
RIDE C   (  14,X'S) H   ( 141,X'S) 
RIDE C   (  15,X'S) H   ( 151,X'S) H   ( 153,X'S) H   ( 152,X'S) 
RIDE C   (  16,X'S) H   ( 162,X'S) H   ( 161,X'S) H   ( 163,X'S) 
RIDE C   (  17,X'S) H   ( 171,X'S) 
RIDE C   (  18,X'S) H   ( 181,X'S) H   ( 182,X'S) 
RIDE C   (  22,X'S) H   ( 221,X'S) 
RIDE C   (  23,X'S) H   ( 231,X'S) 
RIDE C   (  24,X'S) H   ( 241,X'S) 
RIDE C   (  26,X'S) H   ( 261,X'S) 
RIDE C   (  27,X'S) H   ( 272,X'S) H   ( 273,X'S) H   ( 271,X'S) 
RIDE C   (  28,X'S) H   ( 281,X'S) H   ( 283,X'S) H   ( 282,X'S) 
RIDE C   (  29,X'S) H   ( 291,X'S) 
RIDE C   (  30,X'S) H   ( 301,X'S) H   ( 302,X'S) H   ( 303,X'S) 
RIDE C   (  31,X'S) H   ( 312,X'S) H   ( 313,X'S) H   ( 311,X'S) 
RIDE C   (  32,X'S) H   ( 321,X'S) H   ( 322,X'S) 
RIDE C   (  69,X'S) H   ( 691,X'S) H   ( 692,X'S) 
RIDE C   (  70,X'S) H   ( 701,X'S) H   ( 702,X'S) 
RIDE C   (  71,X'S) H   ( 711,X'S) H   ( 712,X'S) 
RIDE C   (  72,X'S) H   ( 721,X'S) H   ( 722,X'S) 
RIDE C   (  73,X'S) H   ( 731,X'S) H   ( 732,X'S) 
RIDE C   (  74,X'S) H   ( 741,X'S) H   ( 742,X'S) 
RIDE C   (  75,X'S) H   ( 752,X'S) H   ( 751,X'S) 
RIDE C   (  76,X'S) H   ( 761,X'S) H   ( 762,X'S) 
RIDE C   (  79,X'S) H   ( 791,X'S) H   ( 792,X'S) 
RIDE C   (  80,X'S) H   ( 801,X'S) H   ( 802,X'S) 
RIDE C   (  81,X'S) H   ( 811,X'S) H   ( 812,X'S) 
RIDE C   (  82,X'S) H   ( 821,X'S) H   ( 822,X'S) 
RIDE C   (  83,X'S) H   ( 831,X'S) H   ( 832,X'S) 
RIDE C   (  84,X'S) H   ( 841,X'S) H   ( 842,X'S) 
RIDE C   (  85,X'S) H   ( 851,X'S) H   ( 852,X'S) 
RIDE C   (  86,X'S) H   ( 861,X'S) H   ( 862,X'S) 
RIDE C   (  89,X'S) H   ( 891,X'S) H   ( 892,X'S) 
RIDE C   (  90,X'S) H   ( 901,X'S) H   ( 902,X'S) 
RIDE C   (  91,X'S) H   ( 911,X'S) H   ( 912,X'S) 
RIDE C   (  92,X'S) H   ( 921,X'S) 
RIDE C   (  93,X'S) H   ( 931,X'S) H   ( 932,X'S) 
RIDE C   (  94,X'S) H   ( 941,X'S) H   ( 942,X'S) 
RIDE C   (  95,X'S) H   ( 951,X'S) H   ( 952,X'S) 
RIDE C   (  96,X'S) H   ( 962,X'S) H   ( 961,X'S) 
RIDE C   (  99,X'S) H   ( 991,X'S) H   ( 992,X'S) 
RIDE C   ( 100,X'S) H   (1001,X'S) H   (1002,X'S) 
RIDE C   ( 101,X'S) H   (1011,X'S) H   (1012,X'S) 
RIDE C   ( 102,X'S) H   (1021,X'S) H   (1022,X'S) 
RIDE C   ( 103,X'S) H   (1031,X'S) H   (1032,X'S) 
RIDE C   ( 104,X'S) H   (1041,X'S) H   (1042,X'S) 
RIDE C   ( 105,X'S) H   (1052,X'S) H   (1051,X'S) 
RIDE C   ( 106,X'S) H   (1061,X'S) H   (1062,X'S) 
END                                                                             
;


_iucr_refine_instructions_details_restraints 
;
#
# Punched on 13/10/16 at 14:04:05
#
#LIST     16                                                                    
SAME  LI(107) O(88)  C(89)  C(91)  C(93)  C(96)  O(88)  LI(107) AND 
CONT  LI(107) O(88)  C(96)  C(93)  C(91)  C(89)  O(88)  LI(107) AND 
CONT  LI(107) O(67)  C(76)  C(74)  C(72)  C(69)  O(67)  LI(107) AND 
CONT  LI(107) O(67)  C(69)  C(72)  C(74)  C(76)  O(67)  LI(107) AND 
CONT  LI(107) O(77)  C(85)  C(84)  C(81)  C(80)  O(77)  LI(107) AND 
CONT  LI(107) O(77)  C(80)  C(81)  C(84)  C(85)  O(77)  LI(107) AND 
CONT  LI(107) O(98)  C(99)  C(101)  C(103)  C(105)  O(98)  LI(107) AND 
CONT  LI(107) O(98)  C(105)  C(103)  C(101)  C(99)  O(98)  LI(107) AND 
CONT  LI(107) O(97)  C(106)  C(104)  C(102)  C(100)  O(97)  LI(107) AND 
CONT  LI(107) O(97)  C(100)  C(102)  C(104)  C(106)  O(97)  LI(107) AND 
CONT  LI(107) O(68)  C(70)  C(71)  C(73)  C(75)  O(68)  LI(107) AND 
CONT  LI(107) O(68)  C(75)  C(73)  C(71)  C(70)  O(68)  LI(107) AND 
CONT  LI(107) O(87)  C(90)  C(92)  C(94)  C(95)  O(87)  LI(107) AND 
CONT  LI(107) O(87)  C(95)  C(94)  C(92)  C(90)  O(87)  LI(107) AND 
CONT  LI(107) O(78)  C(79)  C(82)  C(83)  C(86)  O(78)  LI(107) AND 
CONT  LI(107) O(78)  C(86)  C(83)  C(82)  C(79)  O(78) LI(107) 
SIMU 0.01 LI(107) O(88)  C(89)  C(91)  C(93)  C(96)  O(88)  LI(107) AND 
CONT  LI(107) O(88)  C(96)  C(93)  C(91)  C(89)  O(88)  LI(107) AND 
CONT  LI(107) O(67)  C(76)  C(74)  C(72)  C(69)  O(67)  LI(107) AND 
CONT  LI(107) O(67)  C(69)  C(72)  C(74)  C(76)  O(67)  LI(107) AND 
CONT  LI(107) O(77)  C(85)  C(84)  C(81)  C(80)  O(77)  LI(107) AND 
CONT  LI(107) O(77)  C(80)  C(81)  C(84)  C(85)  O(77)  LI(107) AND 
CONT  LI(107) O(98)  C(99)  C(101)  C(103)  C(105)  O(98)  LI(107) AND 
CONT  LI(107) O(98)  C(105)  C(103)  C(101)  C(99)  O(98)  LI(107) AND 
CONT  LI(107) O(97)  C(106)  C(104)  C(102)  C(100)  O(97)  LI(107) AND 
CONT  LI(107) O(97)  C(100)  C(102)  C(104)  C(106)  O(97)  LI(107) AND 
CONT  LI(107) O(68)  C(70)  C(71)  C(73)  C(75)  O(68)  LI(107) AND 
CONT  LI(107) O(68)  C(75)  C(73)  C(71)  C(70)  O(68)  LI(107) AND 
CONT  LI(107) O(87)  C(90)  C(92)  C(94)  C(95)  O(87)  LI(107) AND 
CONT  LI(107) O(87)  C(95)  C(94)  C(92)  C(90)  O(87)  LI(107) AND 
CONT  LI(107) O(78)  C(79)  C(82)  C(83)  C(86)  O(78)  LI(107) AND 
CONT  LI(107) O(78)  C(86)  C(83)  C(82)  C(79)  O(78) LI(107) 
DELU 0.01 LI(107) O(88)  C(89)  C(91)  C(93)  C(96)  O(88)  LI(107) AND 
CONT  LI(107) O(88)  C(96)  C(93)  C(91)  C(89)  O(88)  LI(107) AND 
CONT  LI(107) O(67)  C(76)  C(74)  C(72)  C(69)  O(67)  LI(107) AND 
CONT  LI(107) O(67)  C(69)  C(72)  C(74)  C(76)  O(67)  LI(107) AND 
CONT  LI(107) O(77)  C(85)  C(84)  C(81)  C(80)  O(77)  LI(107) AND 
CONT  LI(107) O(77)  C(80)  C(81)  C(84)  C(85)  O(77)  LI(107) AND 
CONT  LI(107) O(98)  C(99)  C(101)  C(103)  C(105)  O(98)  LI(107) AND 
CONT  LI(107) O(98)  C(105)  C(103)  C(101)  C(99)  O(98)  LI(107) AND 
CONT  LI(107) O(97)  C(106)  C(104)  C(102)  C(100)  O(97)  LI(107) AND 
CONT  LI(107) O(97)  C(100)  C(102)  C(104)  C(106)  O(97)  LI(107) AND 
CONT  LI(107) O(68)  C(70)  C(71)  C(73)  C(75)  O(68)  LI(107) AND 
CONT  LI(107) O(68)  C(75)  C(73)  C(71)  C(70)  O(68)  LI(107) AND 
CONT  LI(107) O(87)  C(90)  C(92)  C(94)  C(95)  O(87)  LI(107) AND 
CONT  LI(107) O(87)  C(95)  C(94)  C(92)  C(90)  O(87)  LI(107) AND 
CONT  LI(107) O(78)  C(79)  C(82)  C(83)  C(86)  O(78)  LI(107) AND 
CONT  LI(107) O(78)  C(86)  C(83)  C(82)  C(79)  O(78) LI(107) 
END                                                                             
;

# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.500 0.000 349 66 ' '
2 0.000 0.000 0.500 349 66 ' '
3 0.281 0.989 0.086 10 1 ' '
4 0.281 0.511 0.586 10 1 ' '
5 0.719 0.489 0.414 10 1 ' '
6 0.719 0.011 0.914 10 1 ' '
_platon_squeeze_details          
;
;
####################################################################### 
# 
# 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_322WURT14
_database_code_depnum_ccdc_archive 'CCDC 1838450'
_audit_update_record             
;
2018-04-19 deposited with the CCDC.
2018-05-11 downloaded from the CCDC.
;
_audit_creation_date             2014-11-09
_audit_creation_method           CRYSTALS_ver_14.43

_oxford_structure_analysis_title '322WURT14 in P 21 21 21'
_chemical_name_systematic        .
_chemical_melting_point          .


_cell_length_a                   12.7458(2)
_cell_length_b                   15.9989(2)
_cell_length_c                   24.8594(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5069.30(14)

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 21 '
_symmetry_space_group_name_Hall  'P 2ac 2ab '
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x+1/2,-y+1/2,-z
-x,y+1/2,-z+1/2
-x+1/2,-y,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 0.0181 0.0091 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 0.0311 0.0180 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'
B 0.0090 0.0039 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'
F 0.0727 0.0534 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'


_cell_formula_units_Z            4

# Given Formula = C50 H50 B1 F15 N2 
# Dc =      1.28 Fooo =   2136.00 Mu =      9.77 M =    974.74
# Found Formula = C54 H56 B1 F15 N2 
# Dc =      1.35 FOOO =   2136.00 Mu =     10.06 M =   1028.83

_chemical_formula_sum            'C54 H56 B1 F15 N2'
_chemical_formula_moiety         'C54 H56 B1 F15 N2'
_chemical_compound_source        .
_chemical_formula_weight         1028.83


_cell_measurement_reflns_used    8124
_cell_measurement_theta_min      4
_cell_measurement_theta_max      75
_cell_measurement_temperature    150

_exptl_crystal_description       baguette
_exptl_crystal_colour            colourless
_exptl_crystal_size_min          0.050
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_max          0.150

_exptl_crystal_density_diffrn    1.348
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             2136
_exptl_absorpt_coefficient_mu    1.006

# Sheldrick geometric approximatio 0.92 0.95 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlis, (Oxford Diffraction, 2002)'
_exptl_absorpt_correction_T_min  0.79
_exptl_absorpt_correction_T_max  0.95
_diffrn_measurement_device_type  'Oxford Diffraction SuperNova'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54180
_diffrn_measurement_method       ω

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'SuperNova, (Oxford Diffraction, 2010)'
_computing_cell_refinement       'CrysAlis, (Oxford Diffraction, 2002)'
_computing_data_reduction        'CrysAlis, (Oxford Diffraction, 2002)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_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      150
_diffrn_reflns_number            17800
_reflns_number_total             9484
_diffrn_reflns_av_R_equivalents  0.065
# Number of reflections without Friedels Law is 9484 
# Number of reflections with Friedels Law is 5772 
# Theoretical number of reflections is about 5322 


_diffrn_reflns_theta_min         3.285
_diffrn_reflns_theta_max         76.436
_diffrn_measured_fraction_theta_max 0.983

_diffrn_reflns_theta_full        74.143
_diffrn_measured_fraction_theta_full 0.996


_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       31
_reflns_limit_h_min              -15
_reflns_limit_h_max              15
_reflns_limit_k_min              0
_reflns_limit_k_max              19
_reflns_limit_l_min              0
_reflns_limit_l_max              31

_oxford_diffrn_Wilson_B_factor   2.36
_oxford_diffrn_Wilson_scale      0.14

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

_refine_diff_density_min         -0.29
_refine_diff_density_max         0.35


# 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 
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_refine_ls_number_reflns         9447
_refine_ls_number_restraints     0
_refine_ls_number_parameters     650
_oxford_refine_ls_R_factor_ref   0.0560
_refine_ls_wR_factor_ref         0.1392
_refine_ls_goodness_of_fit_ref   0.9895
_refine_ls_shift/su_max          0.0004212
_refine_ls_shift/su_mean         0.0000300


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        9447
_refine_ls_R_factor_all          0.0560
_refine_ls_wR_factor_all         0.1392

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                8683
_refine_ls_R_factor_gt           0.0521
_refine_ls_wR_factor_gt          0.1327

# 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 unk


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.09P)² + 0.20P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;

# 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
F1 F -0.07604(14) 0.37278(11) 0.62282(8) 0.0411 1.0000 Uani . . . . . .
C2 C 0.0161(2) 0.37815(17) 0.64915(12) 0.0301 1.0000 Uani . . . . . .
C3 C 0.0738(2) 0.30673(15) 0.65973(10) 0.0256 1.0000 Uani . . . . . .
F4 F 0.03019(12) 0.23554(10) 0.64165(7) 0.0323 1.0000 Uani . . . . . .
C5 C 0.1688(2) 0.30595(15) 0.68762(10) 0.0232 1.0000 Uani . . . . . .
C6 C 0.2000(2) 0.38584(16) 0.70361(10) 0.0250 1.0000 Uani . . . . . .
F7 F 0.28931(13) 0.39538(9) 0.73291(7) 0.0308 1.0000 Uani . . . . . .
C8 C 0.1454(2) 0.45852(16) 0.69428(11) 0.0299 1.0000 Uani . . . . . .
C9 C 0.0512(2) 0.45516(17) 0.66587(12) 0.0335 1.0000 Uani . . . . . .
F10 F -0.00368(16) 0.52436(11) 0.65606(9) 0.0455 1.0000 Uani . . . . . .
F11 F 0.18116(16) 0.53217(10) 0.71224(8) 0.0397 1.0000 Uani . . . . . .
B12 B 0.2365(2) 0.22238(15) 0.70806(11) 0.0218 1.0000 Uani . . . . . .
C13 C 0.19871(18) 0.13443(15) 0.67873(10) 0.0238 1.0000 Uani . . . . . .
C14 C 0.19585(19) 0.12823(16) 0.62294(11) 0.0265 1.0000 Uani . . . . . .
F15 F 0.22023(13) 0.19547(10) 0.59239(6) 0.0324 1.0000 Uani . . . . . .
C16 C 0.1700(2) 0.05664(18) 0.59479(12) 0.0311 1.0000 Uani . . . . . .
F17 F 0.16620(15) 0.05649(11) 0.54064(7) 0.0394 1.0000 Uani . . . . . .
C18 C 0.1450(2) -0.01552(16) 0.62230(14) 0.0335 1.0000 Uani . . . . . .
F19 F 0.11786(15) -0.08516(11) 0.59595(9) 0.0451 1.0000 Uani . . . . . .
C20 C 0.1476(2) -0.01373(16) 0.67787(13) 0.0314 1.0000 Uani . . . . . .
C21 C 0.17519(19) 0.05940(16) 0.70420(11) 0.0277 1.0000 Uani . . . . . .
F22 F 0.17858(13) 0.05283(10) 0.75863(7) 0.0335 1.0000 Uani . . . . . .
F23 F 0.12307(15) -0.08268(10) 0.70599(9) 0.0435 1.0000 Uani . . . . . .
C24 C 0.2093(2) 0.22341(14) 0.77335(10) 0.0239 1.0000 Uani . . . . . .
C25 C 0.2752(2) 0.24598(15) 0.81532(10) 0.0257 1.0000 Uani . . . . . .
F26 F 0.37786(12) 0.26375(10) 0.80704(6) 0.0309 1.0000 Uani . . . . . .
C27 C 0.2434(2) 0.25274(16) 0.86857(10) 0.0302 1.0000 Uani . . . . . .
F28 F 0.31305(16) 0.27385(11) 0.90681(7) 0.0395 1.0000 Uani . . . . . .
C29 C 0.1402(3) 0.23891(17) 0.88181(11) 0.0343 1.0000 Uani . . . . . .
F30 F 0.10768(19) 0.24619(13) 0.93324(7) 0.0479 1.0000 Uani . . . . . .
C31 C 0.0701(2) 0.21814(16) 0.84183(12) 0.0332 1.0000 Uani . . . . . .
C32 C 0.1058(2) 0.21099(15) 0.78965(11) 0.0271 1.0000 Uani . . . . . .
F33 F 0.03284(12) 0.19005(11) 0.75260(7) 0.0342 1.0000 Uani . . . . . .
F34 F -0.03138(16) 0.20609(12) 0.85391(8) 0.0458 1.0000 Uani . . . . . .
C35 C 0.36115(19) 0.23849(14) 0.68995(9) 0.0225 1.0000 Uani . . . . . .
C36 C 0.43157(18) 0.16216(15) 0.68286(10) 0.0231 1.0000 Uani . . . . . .
N37 N 0.53416(16) 0.18742(12) 0.65543(9) 0.0223 1.0000 Uani . . . . . .
C38 C 0.56205(18) 0.27470(15) 0.64795(10) 0.0228 1.0000 Uani . . . . . .
C39 C 0.62194(19) 0.31478(15) 0.68792(10) 0.0251 1.0000 Uani . . . . . .
C40 C 0.6458(2) 0.39876(16) 0.68049(11) 0.0271 1.0000 Uani . . . . . .
C41 C 0.6127(2) 0.44305(15) 0.63566(11) 0.0267 1.0000 Uani . . . . . .
C42 C 0.5553(2) 0.40068(16) 0.59628(11) 0.0292 1.0000 Uani . . . . . .
C43 C 0.5286(2) 0.31668(15) 0.60150(10) 0.0252 1.0000 Uani . . . . . .
C44 C 0.4662(3) 0.27542(18) 0.55632(11) 0.0338 1.0000 Uani . . . . . .
C45 C 0.3691(3) 0.3259(2) 0.54060(13) 0.0448 1.0000 Uani . . . . . .
C46 C 0.5375(4) 0.2621(2) 0.50737(12) 0.0508 1.0000 Uani . . . . . .
C47 C 0.6397(2) 0.53475(15) 0.62796(11) 0.0294 1.0000 Uani . . . . . .
C48 C 0.5427(3) 0.58647(17) 0.61624(14) 0.0406 1.0000 Uani . . . . . .
C49 C 0.7234(3) 0.54349(19) 0.58433(15) 0.0469 1.0000 Uani . . . . . .
C50 C 0.6637(2) 0.26774(16) 0.73643(12) 0.0322 1.0000 Uani . . . . . .
C51 C 0.6420(3) 0.31402(19) 0.78922(12) 0.0377 1.0000 Uani . . . . . .
C52 C 0.7814(3) 0.2496(2) 0.72952(15) 0.0477 1.0000 Uani . . . . . .
C53 C 0.58982(18) 0.13253(15) 0.62878(10) 0.0220 1.0000 Uani . . . . . .
N54 N 0.58482(16) 0.04994(12) 0.63186(8) 0.0221 1.0000 Uani . . . . . .
C55 C 0.63424(18) 0.00301(14) 0.58898(10) 0.0229 1.0000 Uani . . . . . .
C56 C 0.5707(2) -0.02597(15) 0.54736(11) 0.0250 1.0000 Uani . . . . . .
C57 C 0.4535(2) -0.00875(17) 0.54435(12) 0.0292 1.0000 Uani . . . . . .
C58 C 0.4286(2) 0.0431(2) 0.49446(14) 0.0396 1.0000 Uani . . . . . .
C59 C 0.3900(2) -0.0892(2) 0.54601(14) 0.0401 1.0000 Uani . . . . . .
C60 C 0.6179(2) -0.07124(15) 0.50571(11) 0.0278 1.0000 Uani . . . . . .
C61 C 0.7260(2) -0.08674(15) 0.50544(10) 0.0255 1.0000 Uani . . . . . .
C62 C 0.7862(2) -0.05670(16) 0.54773(11) 0.0264 1.0000 Uani . . . . . .
C63 C 0.74279(19) -0.01217(14) 0.59042(10) 0.0231 1.0000 Uani . . . . . .
C64 C 0.81212(19) 0.01994(15) 0.63600(11) 0.0266 1.0000 Uani . . . . . .
C65 C 0.8750(2) -0.05024(17) 0.66245(11) 0.0320 1.0000 Uani . . . . . .
C66 C 0.8861(2) 0.08810(18) 0.61535(14) 0.0383 1.0000 Uani . . . . . .
C67 C 0.7740(2) -0.13537(18) 0.45888(11) 0.0326 1.0000 Uani . . . . . .
C68 C 0.7274(3) -0.22265(19) 0.45419(12) 0.0412 1.0000 Uani . . . . . .
C69 C 0.7600(3) -0.0876(2) 0.40632(12) 0.0434 1.0000 Uani . . . . . .
C70 C 0.5378(2) 0.00000(15) 0.67660(11) 0.0272 1.0000 Uani . . . . . .
C71 C 0.5373(2) 0.04633(15) 0.72982(10) 0.0275 1.0000 Uani . . . . . .
C72 C 0.4526(2) 0.11385(16) 0.73476(10) 0.0281 1.0000 Uani . . . . . .
H351 H 0.3933 0.2775 0.7147 0.0268 1.0000 Uiso R . . . . .
H352 H 0.3585 0.2677 0.6558 0.0272 1.0000 Uiso R . . . . .
H361 H 0.3968 0.1238 0.6582 0.0276 1.0000 Uiso R . . . . .
H401 H 0.6875 0.4259 0.7068 0.0329 1.0000 Uiso R . . . . .
H421 H 0.5337 0.4300 0.5656 0.0341 1.0000 Uiso R . . . . .
H441 H 0.4443 0.2186 0.5691 0.0396 1.0000 Uiso R . . . . .
H451 H 0.3269 0.2939 0.5174 0.0671 1.0000 Uiso R . . . . .
H452 H 0.3274 0.3416 0.5719 0.0670 1.0000 Uiso R . . . . .
H453 H 0.3902 0.3772 0.5229 0.0661 1.0000 Uiso R . . . . .
H461 H 0.5011 0.2317 0.4790 0.0760 1.0000 Uiso R . . . . .
H462 H 0.5966 0.2276 0.5182 0.0762 1.0000 Uiso R . . . . .
H463 H 0.5625 0.3165 0.4942 0.0755 1.0000 Uiso R . . . . .
H471 H 0.6706 0.5554 0.6625 0.0348 1.0000 Uiso R . . . . .
H481 H 0.5613 0.6446 0.6168 0.0603 1.0000 Uiso R . . . . .
H482 H 0.4876 0.5769 0.6421 0.0611 1.0000 Uiso R . . . . .
H483 H 0.5164 0.5742 0.5815 0.0611 1.0000 Uiso R . . . . .
H491 H 0.7368 0.6028 0.5788 0.0693 1.0000 Uiso R . . . . .
H492 H 0.7871 0.5151 0.5952 0.0701 1.0000 Uiso R . . . . .
H493 H 0.6977 0.5173 0.5522 0.0700 1.0000 Uiso R . . . . .
H501 H 0.6275 0.2128 0.7374 0.0372 1.0000 Uiso R . . . . .
H511 H 0.6636 0.2808 0.8180 0.0560 1.0000 Uiso R . . . . .
H512 H 0.6796 0.3676 0.7914 0.0552 1.0000 Uiso R . . . . .
H513 H 0.5680 0.3254 0.7941 0.0554 1.0000 Uiso R . . . . .
H521 H 0.8056 0.2180 0.7605 0.0718 1.0000 Uiso R . . . . .
H522 H 0.8178 0.3028 0.7267 0.0718 1.0000 Uiso R . . . . .
H523 H 0.7933 0.2157 0.6975 0.0722 1.0000 Uiso R . . . . .
H531 H 0.6382 0.1536 0.6041 0.0251 1.0000 Uiso R . . . . .
H571 H 0.4341 0.0269 0.5750 0.0350 1.0000 Uiso R . . . . .
H581 H 0.3554 0.0585 0.4946 0.0599 1.0000 Uiso R . . . . .
H583 H 0.4693 0.0946 0.4941 0.0597 1.0000 Uiso R . . . . .
H582 H 0.4442 0.0115 0.4630 0.0603 1.0000 Uiso R . . . . .
H591 H 0.3155 -0.0780 0.5425 0.0619 1.0000 Uiso R . . . . .
H593 H 0.4039 -0.1204 0.5787 0.0616 1.0000 Uiso R . . . . .
H592 H 0.4096 -0.1236 0.5163 0.0617 1.0000 Uiso R . . . . .
H601 H 0.5768 -0.0941 0.4773 0.0337 1.0000 Uiso R . . . . .
H621 H 0.8592 -0.0692 0.5476 0.0321 1.0000 Uiso R . . . . .
H641 H 0.7660 0.0464 0.6623 0.0321 1.0000 Uiso R . . . . .
H651 H 0.9187 -0.0284 0.6900 0.0479 1.0000 Uiso R . . . . .
H652 H 0.8310 -0.0946 0.6776 0.0477 1.0000 Uiso R . . . . .
H653 H 0.9220 -0.0782 0.6376 0.0484 1.0000 Uiso R . . . . .
H661 H 0.9289 0.1112 0.6439 0.0571 1.0000 Uiso R . . . . .
H662 H 0.9328 0.0665 0.5888 0.0571 1.0000 Uiso R . . . . .
H663 H 0.8459 0.1339 0.6004 0.0565 1.0000 Uiso R . . . . .
H671 H 0.8493 -0.1407 0.4668 0.0377 1.0000 Uiso R . . . . .
H681 H 0.7590 -0.2528 0.4251 0.0642 1.0000 Uiso R . . . . .
H682 H 0.7391 -0.2556 0.4865 0.0637 1.0000 Uiso R . . . . .
H683 H 0.6522 -0.2180 0.4485 0.0641 1.0000 Uiso R . . . . .
H691 H 0.7971 -0.1165 0.3786 0.0638 1.0000 Uiso R . . . . .
H692 H 0.7889 -0.0325 0.4105 0.0633 1.0000 Uiso R . . . . .
H693 H 0.6867 -0.0845 0.3989 0.0636 1.0000 Uiso R . . . . .
H702 H 0.5780 -0.0533 0.6799 0.0327 1.0000 Uiso R . . . . .
H701 H 0.4662 -0.0140 0.6671 0.0322 1.0000 Uiso R . . . . .
H711 H 0.5253 0.0050 0.7581 0.0335 1.0000 Uiso R . . . . .
H712 H 0.6061 0.0735 0.7354 0.0326 1.0000 Uiso R . . . . .
H721 H 0.4738 0.1536 0.7621 0.0340 1.0000 Uiso R . . . . .
H722 H 0.3868 0.0875 0.7445 0.0338 1.0000 Uiso R . . . . .

_refine_ls_extinction_coef       50(20)
_refine_ls_extinction_method     'Larson (1970), Equation 22'
_oxford_refine_ls_scale          2.70(3)
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
F1 . C2 . 1.347(3) yes
C2 . C3 . 1.384(4) yes
C2 . C9 . 1.375(4) yes
C3 . F4 . 1.345(3) yes
C3 . C5 . 1.395(4) yes
C5 . C6 . 1.396(3) yes
C5 . B12 . 1.670(3) yes
C6 . F7 . 1.360(3) yes
C6 . C8 . 1.375(4) yes
C8 . C9 . 1.394(4) yes
C8 . F11 . 1.340(3) yes
C9 . F10 . 1.332(3) yes
B12 . C13 . 1.656(3) yes
B12 . C24 . 1.660(4) yes
B12 . C35 . 1.672(3) yes
C13 . C14 . 1.391(4) yes
C13 . C21 . 1.390(4) yes
C14 . F15 . 1.353(3) yes
C14 . C16 . 1.382(4) yes
C16 . F17 . 1.347(3) yes
C16 . C18 . 1.379(4) yes
C18 . F19 . 1.338(3) yes
C18 . C20 . 1.382(5) yes
C20 . C21 . 1.386(4) yes
C20 . F23 . 1.343(3) yes
C21 . F22 . 1.358(3) yes
C24 . C25 . 1.387(4) yes
C24 . C32 . 1.395(4) yes
C25 . F26 . 1.354(3) yes
C25 . C27 . 1.389(4) yes
C27 . F28 . 1.344(3) yes
C27 . C29 . 1.374(4) yes
C29 . F30 . 1.349(3) yes
C29 . C31 . 1.376(5) yes
C31 . C32 . 1.379(4) yes
C31 . F34 . 1.342(3) yes
C32 . F33 . 1.351(3) yes
C35 . C36 . 1.526(3) yes
C35 . H351 . 0.968 no
C35 . H352 . 0.969 no
C36 . N37 . 1.529(3) yes
C36 . C72 . 1.528(3) yes
C36 . H361 . 0.974 no
N37 . C38 . 1.453(3) yes
N37 . C53 . 1.309(3) yes
C38 . C39 . 1.407(3) yes
C38 . C43 . 1.402(4) yes
C39 . C40 . 1.390(4) yes
C39 . C50 . 1.518(4) yes
C40 . C41 . 1.386(4) yes
C40 . H401 . 0.949 no
C41 . C42 . 1.397(4) yes
C41 . C47 . 1.519(3) yes
C42 . C43 . 1.392(3) yes
C42 . H421 . 0.936 no
C43 . C44 . 1.526(3) yes
C44 . C45 . 1.530(5) yes
C44 . C46 . 1.533(4) yes
C44 . H441 . 1.003 no
C45 . H451 . 0.941 no
C45 . H452 . 0.975 no
C45 . H453 . 0.968 no
C46 . H461 . 0.973 no
C46 . H462 . 0.971 no
C46 . H463 . 0.984 no
C47 . C48 . 1.516(4) yes
C47 . C49 . 1.528(4) yes
C47 . H471 . 1.001 no
C48 . H481 . 0.960 no
C48 . H482 . 0.965 no
C48 . H483 . 0.946 no
C49 . H491 . 0.974 no
C49 . H492 . 0.969 no
C49 . H493 . 0.960 no
C50 . C51 . 1.532(4) yes
C50 . C52 . 1.537(4) yes
C50 . H501 . 0.993 no
C51 . H511 . 0.933 no
C51 . H512 . 0.983 no
C51 . H513 . 0.968 no
C52 . H521 . 0.971 no
C52 . H522 . 0.973 no
C52 . H523 . 0.976 no
C53 . N54 . 1.325(3) yes
C53 . H531 . 0.932 no
N54 . C55 . 1.448(3) yes
N54 . C70 . 1.495(3) yes
C55 . C56 . 1.393(3) yes
C55 . C63 . 1.405(3) yes
C56 . C57 . 1.522(3) yes
C56 . C60 . 1.399(4) yes
C57 . C58 . 1.526(4) yes
C57 . C59 . 1.521(4) yes
C57 . H571 . 0.982 no
C58 . H581 . 0.964 no
C58 . H583 . 0.974 no
C58 . H582 . 0.953 no
C59 . H591 . 0.970 no
C59 . H593 . 0.970 no
C59 . H592 . 0.955 no
C60 . C61 . 1.399(4) yes
C60 . H601 . 0.951 no
C61 . C62 . 1.388(4) yes
C61 . C67 . 1.523(3) yes
C62 . C63 . 1.393(3) yes
C62 . H621 . 0.951 no
C63 . C64 . 1.526(3) yes
C64 . C65 . 1.528(4) yes
C64 . C66 . 1.530(4) yes
C64 . H641 . 0.976 no
C65 . H651 . 0.949 no
C65 . H652 . 0.980 no
C65 . H653 . 0.970 no
C66 . H661 . 0.970 no
C66 . H662 . 0.954 no
C66 . H663 . 0.968 no
C67 . C68 . 1.522(4) yes
C67 . C69 . 1.524(4) yes
C67 . H671 . 0.983 no
C68 . H681 . 0.958 no
C68 . H682 . 0.973 no
C68 . H683 . 0.971 no
C69 . H691 . 0.955 no
C69 . H692 . 0.961 no
C69 . H693 . 0.955 no
C70 . C71 . 1.517(4) yes
C70 . H702 . 0.998 no
C70 . H701 . 0.968 no
C71 . C72 . 1.532(3) yes
C71 . H711 . 0.978 no
C71 . H712 . 0.988 no
C72 . H721 . 0.969 no
C72 . H722 . 0.969 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
F1 . C2 . C3 . 120.2(2) yes
F1 . C2 . C9 . 119.2(2) yes
C3 . C2 . C9 . 120.6(3) yes
C2 . C3 . F4 . 114.6(2) yes
C2 . C3 . C5 . 124.3(2) yes
F4 . C3 . C5 . 121.1(2) yes
C3 . C5 . C6 . 112.4(2) yes
C3 . C5 . B12 . 127.3(2) yes
C6 . C5 . B12 . 119.9(2) yes
C5 . C6 . F7 . 119.6(2) yes
C5 . C6 . C8 . 125.6(2) yes
F7 . C6 . C8 . 114.8(2) yes
C6 . C8 . C9 . 119.3(2) yes
C6 . C8 . F11 . 121.0(3) yes
C9 . C8 . F11 . 119.7(2) yes
C8 . C9 . C2 . 117.9(2) yes
C8 . C9 . F10 . 120.9(3) yes
C2 . C9 . F10 . 121.2(3) yes
C5 . B12 . C13 . 113.33(19) yes
C5 . B12 . C24 . 100.46(18) yes
C13 . B12 . C24 . 112.23(19) yes
C5 . B12 . C35 . 106.60(18) yes
C13 . B12 . C35 . 106.78(18) yes
C24 . B12 . C35 . 117.4(2) yes
B12 . C13 . C14 . 120.5(2) yes
B12 . C13 . C21 . 126.6(2) yes
C14 . C13 . C21 . 112.8(2) yes
C13 . C14 . F15 . 119.8(2) yes
C13 . C14 . C16 . 124.8(3) yes
F15 . C14 . C16 . 115.4(2) yes
C14 . C16 . F17 . 121.1(3) yes
C14 . C16 . C18 . 119.9(3) yes
F17 . C16 . C18 . 119.1(2) yes
C16 . C18 . F19 . 120.9(3) yes
C16 . C18 . C20 . 118.2(2) yes
F19 . C18 . C20 . 120.9(3) yes
C18 . C20 . C21 . 119.7(3) yes
C18 . C20 . F23 . 119.8(3) yes
C21 . C20 . F23 . 120.4(3) yes
C13 . C21 . C20 . 124.6(3) yes
C13 . C21 . F22 . 120.9(2) yes
C20 . C21 . F22 . 114.4(2) yes
B12 . C24 . C25 . 127.7(2) yes
B12 . C24 . C32 . 118.7(2) yes
C25 . C24 . C32 . 113.0(2) yes
C24 . C25 . F26 . 121.7(2) yes
C24 . C25 . C27 . 124.1(3) yes
F26 . C25 . C27 . 114.3(2) yes
C25 . C27 . F28 . 120.0(3) yes
C25 . C27 . C29 . 119.7(3) yes
F28 . C27 . C29 . 120.2(2) yes
C27 . C29 . F30 . 120.5(3) yes
C27 . C29 . C31 . 119.1(2) yes
F30 . C29 . C31 . 120.4(3) yes
C29 . C31 . C32 . 119.0(3) yes
C29 . C31 . F34 . 119.9(3) yes
C32 . C31 . F34 . 121.1(3) yes
C24 . C32 . C31 . 125.0(3) yes
C24 . C32 . F33 . 119.2(2) yes
C31 . C32 . F33 . 115.8(2) yes
B12 . C35 . C36 . 117.83(19) yes
B12 . C35 . H351 . 109.3 no
C36 . C35 . H351 . 109.9 no
B12 . C35 . H352 . 106.1 no
C36 . C35 . H352 . 107.8 no
H351 . C35 . H352 . 105.1 no
C35 . C36 . N37 . 110.05(19) yes
C35 . C36 . C72 . 114.3(2) yes
N37 . C36 . C72 . 111.12(19) yes
C35 . C36 . H361 . 108.0 no
N37 . C36 . H361 . 106.0 no
C72 . C36 . H361 . 107.0 no
C36 . N37 . C38 . 121.35(19) yes
C36 . N37 . C53 . 120.78(19) yes
C38 . N37 . C53 . 116.6(2) yes
N37 . C38 . C39 . 118.7(2) yes
N37 . C38 . C43 . 119.4(2) yes
C39 . C38 . C43 . 121.9(2) yes
C38 . C39 . C40 . 117.7(2) yes
C38 . C39 . C50 . 121.7(2) yes
C40 . C39 . C50 . 120.5(2) yes
C39 . C40 . C41 . 122.3(2) yes
C39 . C40 . H401 . 118.2 no
C41 . C40 . H401 . 119.5 no
C40 . C41 . C42 . 118.3(2) yes
C40 . C41 . C47 . 121.7(2) yes
C42 . C41 . C47 . 119.9(2) yes
C41 . C42 . C43 . 122.1(3) yes
C41 . C42 . H421 . 118.8 no
C43 . C42 . H421 . 119.1 no
C38 . C43 . C42 . 117.7(2) yes
C38 . C43 . C44 . 123.9(2) yes
C42 . C43 . C44 . 118.4(2) yes
C43 . C44 . C45 . 112.4(2) yes
C43 . C44 . C46 . 109.6(3) yes
C45 . C44 . C46 . 110.5(3) yes
C43 . C44 . H441 . 107.8 no
C45 . C44 . H441 . 109.5 no
C46 . C44 . H441 . 106.8 no
C44 . C45 . H451 . 109.4 no
C44 . C45 . H452 . 111.9 no
H451 . C45 . H452 . 108.6 no
C44 . C45 . H453 . 109.7 no
H451 . C45 . H453 . 110.0 no
H452 . C45 . H453 . 107.2 no
C44 . C46 . H461 . 111.2 no
C44 . C46 . H462 . 108.6 no
H461 . C46 . H462 . 106.7 no
C44 . C46 . H463 . 109.5 no
H461 . C46 . H463 . 110.8 no
H462 . C46 . H463 . 110.0 no
C41 . C47 . C48 . 111.5(2) yes
C41 . C47 . C49 . 109.6(2) yes
C48 . C47 . C49 . 112.5(3) yes
C41 . C47 . H471 . 107.5 no
C48 . C47 . H471 . 107.8 no
C49 . C47 . H471 . 107.7 no
C47 . C48 . H481 . 109.0 no
C47 . C48 . H482 . 112.2 no
H481 . C48 . H482 . 108.9 no
C47 . C48 . H483 . 110.6 no
H481 . C48 . H483 . 107.6 no
H482 . C48 . H483 . 108.5 no
C47 . C49 . H491 . 108.2 no
C47 . C49 . H492 . 110.1 no
H491 . C49 . H492 . 110.5 no
C47 . C49 . H493 . 108.3 no
H491 . C49 . H493 . 111.5 no
H492 . C49 . H493 . 108.2 no
C39 . C50 . C51 . 112.2(2) yes
C39 . C50 . C52 . 110.3(3) yes
C51 . C50 . C52 . 111.3(2) yes
C39 . C50 . H501 . 107.1 no
C51 . C50 . H501 . 108.8 no
C52 . C50 . H501 . 106.8 no
C50 . C51 . H511 . 109.2 no
C50 . C51 . H512 . 112.3 no
H511 . C51 . H512 . 108.0 no
C50 . C51 . H513 . 112.0 no
H511 . C51 . H513 . 107.4 no
H512 . C51 . H513 . 107.7 no
C50 . C52 . H521 . 108.7 no
C50 . C52 . H522 . 108.0 no
H521 . C52 . H522 . 111.2 no
C50 . C52 . H523 . 110.4 no
H521 . C52 . H523 . 107.9 no
H522 . C52 . H523 . 110.7 no
N37 . C53 . N54 . 127.9(2) yes
N37 . C53 . H531 . 116.6 no
N54 . C53 . H531 . 115.5 no
C53 . N54 . C55 . 117.0(2) yes
C53 . N54 . C70 . 126.5(2) yes
C55 . N54 . C70 . 116.43(19) yes
N54 . C55 . C56 . 117.8(2) yes
N54 . C55 . C63 . 120.0(2) yes
C56 . C55 . C63 . 122.2(2) yes
C55 . C56 . C57 . 123.2(2) yes
C55 . C56 . C60 . 118.2(2) yes
C57 . C56 . C60 . 118.6(2) yes
C56 . C57 . C58 . 110.1(2) yes
C56 . C57 . C59 . 111.6(2) yes
C58 . C57 . C59 . 111.8(2) yes
C56 . C57 . H571 . 108.3 no
C58 . C57 . H571 . 105.2 no
C59 . C57 . H571 . 109.6 no
C57 . C58 . H581 . 109.8 no
C57 . C58 . H583 . 110.9 no
H581 . C58 . H583 . 107.4 no
C57 . C58 . H582 . 109.6 no
H581 . C58 . H582 . 109.9 no
H583 . C58 . H582 . 109.3 no
C57 . C59 . H591 . 111.2 no
C57 . C59 . H593 . 111.2 no
H591 . C59 . H593 . 110.5 no
C57 . C59 . H592 . 109.1 no
H591 . C59 . H592 . 107.0 no
H593 . C59 . H592 . 107.8 no
C56 . C60 . C61 . 121.2(2) yes
C56 . C60 . H601 . 120.7 no
C61 . C60 . H601 . 118.1 no
C60 . C61 . C62 . 118.7(2) yes
C60 . C61 . C67 . 119.3(2) yes
C62 . C61 . C67 . 122.0(2) yes
C61 . C62 . C63 . 122.3(2) yes
C61 . C62 . H621 . 117.8 no
C63 . C62 . H621 . 119.8 no
C55 . C63 . C62 . 117.4(2) yes
C55 . C63 . C64 . 122.1(2) yes
C62 . C63 . C64 . 120.5(2) yes
C63 . C64 . C65 . 112.1(2) yes
C63 . C64 . C66 . 110.3(2) yes
C65 . C64 . C66 . 110.2(2) yes
C63 . C64 . H641 . 107.1 no
C65 . C64 . H641 . 110.2 no
C66 . C64 . H641 . 106.7 no
C64 . C65 . H651 . 110.3 no
C64 . C65 . H652 . 113.5 no
H651 . C65 . H652 . 109.0 no
C64 . C65 . H653 . 112.9 no
H651 . C65 . H653 . 105.4 no
H652 . C65 . H653 . 105.3 no
C64 . C66 . H661 . 111.9 no
C64 . C66 . H662 . 111.0 no
H661 . C66 . H662 . 107.1 no
C64 . C66 . H663 . 110.0 no
H661 . C66 . H663 . 106.9 no
H662 . C66 . H663 . 109.8 no
C61 . C67 . C68 . 111.7(2) yes
C61 . C67 . C69 . 110.4(2) yes
C68 . C67 . C69 . 110.4(2) yes
C61 . C67 . H671 . 106.6 no
C68 . C67 . H671 . 108.5 no
C69 . C67 . H671 . 109.1 no
C67 . C68 . H681 . 110.8 no
C67 . C68 . H682 . 112.0 no
H681 . C68 . H682 . 106.6 no
C67 . C68 . H683 . 109.0 no
H681 . C68 . H683 . 110.0 no
H682 . C68 . H683 . 108.3 no
C67 . C69 . H691 . 108.6 no
C67 . C69 . H692 . 108.8 no
H691 . C69 . H692 . 109.5 no
C67 . C69 . H693 . 107.9 no
H691 . C69 . H693 . 111.7 no
H692 . C69 . H693 . 110.4 no
N54 . C70 . C71 . 112.9(2) yes
N54 . C70 . H702 . 108.2 no
C71 . C70 . H702 . 110.3 no
N54 . C70 . H701 . 108.7 no
C71 . C70 . H701 . 108.7 no
H702 . C70 . H701 . 107.9 no
C70 . C71 . C72 . 114.7(2) yes
C70 . C71 . H711 . 107.3 no
C72 . C71 . H711 . 108.0 no
C70 . C71 . H712 . 109.4 no
C72 . C71 . H712 . 107.7 no
H711 . C71 . H712 . 109.6 no
C71 . C72 . C36 . 114.4(2) yes
C71 . C72 . H721 . 108.8 no
C36 . C72 . H721 . 108.0 no
C71 . C72 . H722 . 108.8 no
C36 . C72 . H722 . 106.2 no
H721 . C72 . H722 . 110.6 no


_iucr_refine_instructions_details_constraints 
;
#
# Punched on 09/11/14 at 12:29:56
#
#LIST     12                                                                    
BLOCK SCALE X'S, U'S 
CONT EXTPARAM 
RIDE C   (  35,X'S) H   ( 351,X'S) H   ( 352,X'S) 
RIDE C   (  36,X'S) H   ( 361,X'S) 
RIDE C   (  40,X'S) H   ( 401,X'S) 
RIDE C   (  42,X'S) H   ( 421,X'S) 
RIDE C   (  44,X'S) H   ( 441,X'S) 
RIDE C   (  45,X'S) H   ( 451,X'S) H   ( 452,X'S) H   ( 453,X'S) 
RIDE C   (  46,X'S) H   ( 461,X'S) H   ( 462,X'S) H   ( 463,X'S) 
RIDE C   (  47,X'S) H   ( 471,X'S) 
RIDE C   (  48,X'S) H   ( 481,X'S) H   ( 482,X'S) H   ( 483,X'S) 
RIDE C   (  49,X'S) H   ( 491,X'S) H   ( 492,X'S) H   ( 493,X'S) 
RIDE C   (  50,X'S) H   ( 501,X'S) 
RIDE C   (  51,X'S) H   ( 511,X'S) H   ( 512,X'S) H   ( 513,X'S) 
RIDE C   (  52,X'S) H   ( 521,X'S) H   ( 522,X'S) H   ( 523,X'S) 
RIDE C   (  53,X'S) H   ( 531,X'S) 
RIDE C   (  57,X'S) H   ( 571,X'S) 
RIDE C   (  58,X'S) H   ( 581,X'S) H   ( 583,X'S) H   ( 582,X'S) 
RIDE C   (  59,X'S) H   ( 591,X'S) H   ( 593,X'S) H   ( 592,X'S) 
RIDE C   (  60,X'S) H   ( 601,X'S) 
RIDE C   (  62,X'S) H   ( 621,X'S) 
RIDE C   (  64,X'S) H   ( 641,X'S) 
RIDE C   (  65,X'S) H   ( 651,X'S) H   ( 652,X'S) H   ( 653,X'S) 
RIDE C   (  66,X'S) H   ( 661,X'S) H   ( 662,X'S) H   ( 663,X'S) 
RIDE C   (  67,X'S) H   ( 671,X'S) 
RIDE C   (  68,X'S) H   ( 681,X'S) H   ( 682,X'S) H   ( 683,X'S) 
RIDE C   (  69,X'S) H   ( 691,X'S) H   ( 692,X'S) H   ( 693,X'S) 
RIDE C   (  70,X'S) H   ( 702,X'S) H   ( 701,X'S) 
RIDE C   (  71,X'S) H   ( 711,X'S) H   ( 712,X'S) 
RIDE C   (  72,X'S) H   ( 721,X'S) H   ( 722,X'S) 
END                                                                             
;


_iucr_refine_instructions_details_restraints 
;
#
# Punched on 09/11/14 at 12:29:56
#
#LIST     16                                                                    
NO 
REM   HREST   START (DO NOT REMOVE THIS LINE) 
REM   HREST   END (DO NOT REMOVE THIS LINE) 
END                                                                             
;
####################################################################### 
# 
# 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_213NPRT14
_database_code_depnum_ccdc_archive 'CCDC 1838446'
_audit_update_record             
;
2018-04-19 deposited with the CCDC.
2018-05-11 downloaded from the CCDC.
;
_audit_creation_date             2014-05-06
_audit_creation_method           CRYSTALS_ver_14.43

_oxford_structure_analysis_title '213NPRT14 in P-1'
_chemical_name_systematic        .
_chemical_melting_point          .


_cell_length_a                   13.5887(2)
_cell_length_b                   16.1053(3)
_cell_length_c                   19.7259(4)
_cell_angle_alpha                73.0951(18)
_cell_angle_beta                 72.3580(14)
_cell_angle_gamma                88.3671(13)
_cell_volume                     3927.78(13)

_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 0.0181 0.0091 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'
P 0.2955 0.4335 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'
N 0.0311 0.0180 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'
Au -4.4197 7.2980 16.8819 0.4611 18.5913 8.6216 25.5582 1.4826 5.8600 36.3956
12.0658 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Cl 0.3639 0.7018 11.4604 0.0104 7.1964 1.1662 6.2556 18.5194 1.6455 47.7784
-9.5574 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
B 0.0090 0.0039 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'
F 0.0727 0.0534 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'


_cell_formula_units_Z            2

# Given Formula = C90 H100 Au1 B0.50 Cl3 F7.50 N3 P2 
# Dc =      1.47 Fooo =   1796.00 Mu =     53.88 M =   1736.97
# Found Formula = C84 H73.00 Au1 B1 Cl3.00 F15 N3 P2 
# Dc =      1.51 FOOO =   1796.00 Mu =     55.51 M =   1785.58

_chemical_formula_sum            'C84 H73 Au1 B1 Cl3.00 F15 N3 P2'
_chemical_formula_moiety         'C84 H73 Au1 B1 Cl3.00 F15 N3 P2'
_chemical_compound_source        .
_chemical_formula_weight         1785.58


_cell_measurement_reflns_used    62877
_cell_measurement_theta_min      3
_cell_measurement_theta_max      77
_cell_measurement_temperature    150

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_min          0.110
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_max          0.190

_exptl_crystal_density_diffrn    1.510
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             1796.000
_exptl_absorpt_coefficient_mu    5.551

# Sheldrick geometric approximatio 0.41 0.54 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlis, (Oxford Diffraction, 2002)'
_exptl_absorpt_correction_T_min  0.41
_exptl_absorpt_correction_T_max  0.54
_diffrn_measurement_device_type  'Oxford Diffraction SuperNova'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54180
_diffrn_measurement_method       ω

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'SuperNova, (Oxford Diffraction, 2010)'
_computing_cell_refinement       'CrysAlis, (Oxford Diffraction, 2002)'
_computing_data_reduction        'CrysAlis, (Oxford Diffraction, 2002)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_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      150
_diffrn_reflns_number            113308
_reflns_number_total             16445
_diffrn_reflns_av_R_equivalents  0.060
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 16445 
# Theoretical number of reflections is about 33093 


_diffrn_reflns_theta_min         3.182
_diffrn_reflns_theta_max         76.685
_diffrn_measured_fraction_theta_max 0.995

_diffrn_reflns_theta_full        75.152
_diffrn_measured_fraction_theta_full 0.998


_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_reflns_limit_h_min              -16
_reflns_limit_h_max              17
_reflns_limit_k_min              -19
_reflns_limit_k_max              20
_reflns_limit_l_min              0
_reflns_limit_l_max              24

_oxford_diffrn_Wilson_B_factor   1.90
_oxford_diffrn_Wilson_scale      0.14

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

_refine_diff_density_min         -1.34
_refine_diff_density_max         2.72


# 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 
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_refine_ls_number_reflns         16383
_refine_ls_number_restraints     68
_refine_ls_number_parameters     1001
_oxford_refine_ls_R_factor_ref   0.0323
_refine_ls_wR_factor_ref         0.0846
_refine_ls_goodness_of_fit_ref   1.0087
_refine_ls_shift/su_max          0.0017183
_refine_ls_shift/su_mean         0.0000331


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        16383
_refine_ls_R_factor_all          0.0323
_refine_ls_wR_factor_all         0.0846

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                15966
_refine_ls_R_factor_gt           0.0317
_refine_ls_wR_factor_gt          0.0837

# 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 Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.06P)² + 3.17P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;

# 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
Au1 Au 0.131902(6) 0.284136(5) 0.341186(5) 0.0203 1.0000 Uani . . . . . .
Cl2 Cl 0.21219(5) 0.19174(5) 0.41664(4) 0.0364 1.0000 Uani . . . . . .
C3 C 0.06300(17) 0.36463(14) 0.27306(12) 0.0180 1.0000 Uani . . . . . .
N4 N -0.02856(15) 0.33908(12) 0.27101(11) 0.0198 1.0000 Uani . . . . . .
C5 C -0.08158(19) 0.38918(15) 0.21922(14) 0.0240 1.0000 Uani . . . . . .
C6 C -0.00261(19) 0.44759(15) 0.15034(13) 0.0225 1.0000 Uani . . . . . .
C7 C 0.06599(18) 0.50193(14) 0.17193(12) 0.0204 1.0000 Uani . . . . . .
N8 N 0.10806(15) 0.44158(12) 0.22839(10) 0.0193 1.0000 Uani . . . . . .
C9 C 0.20858(18) 0.46780(15) 0.22895(13) 0.0225 1.0000 Uani . . . . . .
C10 C 0.2171(2) 0.50674(17) 0.28219(15) 0.0287 1.0000 Uani . . . . . .
C11 C 0.1253(2) 0.51847(18) 0.34516(15) 0.0318 1.0000 Uani . . . . . .
C12 C 0.1343(3) 0.4632(2) 0.42075(16) 0.0409 1.0000 Uani . . . . . .
C13 C 0.1159(3) 0.6138(2) 0.34471(18) 0.0429 1.0000 Uani . . . . . .
C14 C 0.3160(2) 0.5332(2) 0.27807(18) 0.0404 1.0000 Uani . . . . . .
C15 C 0.4026(2) 0.5209(2) 0.2238(2) 0.0477 1.0000 Uani . . . . . .
C16 C 0.3927(2) 0.4820(2) 0.17255(19) 0.0406 1.0000 Uani . . . . . .
C17 C 0.29559(19) 0.45434(16) 0.17360(15) 0.0280 1.0000 Uani . . . . . .
C18 C 0.2865(2) 0.40625(18) 0.11970(15) 0.0306 1.0000 Uani . . . . . .
C19 C 0.3225(3) 0.3142(2) 0.14150(18) 0.0421 1.0000 Uani . . . . . .
C20 C 0.3456(4) 0.4558(3) 0.03908(19) 0.0622 1.0000 Uani . . . . . .
C21 C 0.01467(18) 0.57653(14) 0.20000(13) 0.0218 1.0000 Uani . . . . . .
B22 B 0.0038(2) 0.66807(16) 0.13797(14) 0.0215 1.0000 Uani . . . . . .
C23 C -0.01786(19) 0.74698(15) 0.17879(14) 0.0247 1.0000 Uani . . . . . .
C24 C 0.0286(2) 0.83105(16) 0.14924(15) 0.0289 1.0000 Uani . . . . . .
F25 F 0.10226(15) 0.85558(10) 0.08223(10) 0.0420 1.0000 Uani . . . . . .
C26 C 0.0045(2) 0.89584(17) 0.18377(18) 0.0343 1.0000 Uani . . . . . .
F27 F 0.05245(16) 0.97530(12) 0.15030(14) 0.0571 1.0000 Uani . . . . . .
C28 C -0.0700(2) 0.87803(19) 0.25172(18) 0.0360 1.0000 Uani . . . . . .
F29 F -0.09626(16) 0.93959(13) 0.28629(12) 0.0517 1.0000 Uani . . . . . .
C30 C -0.1206(3) 0.7974(2) 0.28283(17) 0.0410 1.0000 Uani . . . . . .
C31 C -0.0942(2) 0.73474(17) 0.24637(16) 0.0347 1.0000 Uani . . . . . .
F32 F -0.15293(17) 0.65857(12) 0.27971(12) 0.0590 1.0000 Uani . . . . . .
F33 F -0.1958(2) 0.78110(15) 0.34776(13) 0.0757 1.0000 Uani . . . . . .
C34 C -0.09641(19) 0.67497(16) 0.10554(13) 0.0246 1.0000 Uani . . . . . .
C35 C -0.1019(2) 0.74678(18) 0.04737(14) 0.0300 1.0000 Uani . . . . . .
F36 F -0.02149(13) 0.80720(11) 0.01340(9) 0.0389 1.0000 Uani . . . . . .
C37 C -0.1858(2) 0.7639(2) 0.02115(15) 0.0369 1.0000 Uani . . . . . .
F38 F -0.18388(16) 0.83627(16) -0.03515(10) 0.0563 1.0000 Uani . . . . . .
C39 C -0.2723(2) 0.7072(2) 0.05325(17) 0.0385 1.0000 Uani . . . . . .
F40 F -0.35625(15) 0.72270(16) 0.03044(12) 0.0540 1.0000 Uani . . . . . .
C41 C -0.2718(2) 0.6349(2) 0.11075(19) 0.0373 1.0000 Uani . . . . . .
C42 C -0.1863(2) 0.62108(17) 0.13602(16) 0.0311 1.0000 Uani . . . . . .
F43 F -0.19710(12) 0.54954(11) 0.19468(11) 0.0444 1.0000 Uani . . . . . .
F44 F -0.35540(13) 0.57848(13) 0.14345(13) 0.0527 1.0000 Uani . . . . . .
C45 C 0.11583(19) 0.68471(15) 0.07115(14) 0.0270 1.0000 Uani . . . . . .
C46 C 0.2067(2) 0.70508(18) 0.08336(17) 0.0340 1.0000 Uani . . . . . .
F47 F 0.20240(13) 0.71900(13) 0.14842(11) 0.0444 1.0000 Uani . . . . . .
C48 C 0.3045(2) 0.7125(2) 0.0324(2) 0.0489 1.0000 Uani . . . . . .
F49 F 0.38780(15) 0.73304(17) 0.04895(16) 0.0725 1.0000 Uani . . . . . .
C50 C 0.3153(3) 0.6985(2) -0.0349(2) 0.0552 1.0000 Uani . . . . . .
F51 F 0.40928(18) 0.7051(2) -0.08502(14) 0.0848 1.0000 Uani . . . . . .
C52 C 0.2291(3) 0.6756(2) -0.04954(17) 0.0479 1.0000 Uani . . . . . .
C53 C 0.1326(2) 0.66875(18) 0.00299(15) 0.0339 1.0000 Uani . . . . . .
F54 F 0.05359(14) 0.64319(13) -0.01564(10) 0.0435 1.0000 Uani . . . . . .
F55 F 0.2387(2) 0.65891(19) -0.11404(11) 0.0746 1.0000 Uani . . . . . .
C56 C -0.08124(16) 0.25918(14) 0.32364(12) 0.0190 1.0000 Uani . . . . . .
C57 C -0.14548(19) 0.26107(16) 0.39374(14) 0.0244 1.0000 Uani . . . . . .
C58 C -0.1924(2) 0.18175(17) 0.44468(14) 0.0289 1.0000 Uani . . . . . .
C59 C -0.1780(2) 0.10538(17) 0.42580(14) 0.0299 1.0000 Uani . . . . . .
C60 C -0.1168(2) 0.10609(16) 0.35502(14) 0.0272 1.0000 Uani . . . . . .
C61 C -0.06722(18) 0.18287(15) 0.30252(13) 0.0220 1.0000 Uani . . . . . .
C62 C 0.0003(2) 0.18255(15) 0.22546(13) 0.0260 1.0000 Uani . . . . . .
C63 C 0.0897(2) 0.12345(18) 0.23015(15) 0.0320 1.0000 Uani . . . . . .
C64 C -0.0646(2) 0.15738(19) 0.18226(15) 0.0335 1.0000 Uani . . . . . .
C65 C -0.1639(2) 0.34490(17) 0.41480(15) 0.0307 1.0000 Uani . . . . . .
C66 C -0.1316(3) 0.3409(2) 0.48316(19) 0.0468 1.0000 Uani . . . . . .
C67 C -0.2769(3) 0.3664(3) 0.4272(3) 0.0578 1.0000 Uani . . . . . .
Cl68 Cl 0.48096(14) 0.46433(12) 0.40601(10) 0.1041 1.0000 Uani D . . . . .
C69 C 0.3844(18) 0.3779(9) 0.4650(12) 0.1027 0.332(15) Uani D . P 1 2 .
C70 C 0.4021(10) 0.3729(6) 0.4447(5) 0.1030 0.668(15) Uani D . P 1 1 .
Cl71 Cl 0.3272(3) 0.3669(6) 0.5359(3) 0.1429 0.668(15) Uani D . P 1 1 .
Cl72 Cl 0.2995(8) 0.4092(7) 0.5428(3) 0.1104 0.332(15) Uani D . P 1 2 .
P73 P 0.53650(4) 0.02596(4) 0.28669(3) 0.0197 1.0000 Uani . . . . . .
N74 N 0.42615(15) 0.01019(13) 0.28016(12) 0.0241 1.0000 Uani . . . . . .
P75 P 0.36417(4) -0.05604(4) 0.26021(3) 0.0209 1.0000 Uani . . . . . .
C76 C 0.41681(19) -0.16115(16) 0.26858(15) 0.0269 1.0000 Uani . . . . . .
C77 C 0.4625(2) -0.1897(2) 0.20675(18) 0.0399 1.0000 Uani . . . . . .
C78 C 0.5114(3) -0.2671(2) 0.2154(2) 0.0538 1.0000 Uani . . . . . .
C79 C 0.5166(3) -0.3148(2) 0.2841(2) 0.0572 1.0000 Uani . . . . . .
C80 C 0.4704(3) -0.2878(2) 0.3461(2) 0.0518 1.0000 Uani . . . . . .
C81 C 0.4196(3) -0.21104(19) 0.33880(18) 0.0381 1.0000 Uani . . . . . .
C82 C 0.23454(19) -0.07298(16) 0.32320(14) 0.0254 1.0000 Uani . . . . . .
C83 C 0.1978(2) -0.01246(18) 0.36163(14) 0.0293 1.0000 Uani . . . . . .
C84 C 0.0968(2) -0.0242(2) 0.40948(16) 0.0379 1.0000 Uani . . . . . .
C85 C 0.0335(2) -0.0950(2) 0.41966(16) 0.0417 1.0000 Uani . . . . . .
C86 C 0.0700(2) -0.1553(2) 0.38130(18) 0.0421 1.0000 Uani . . . . . .
C87 C 0.1703(2) -0.14461(18) 0.33309(16) 0.0334 1.0000 Uani . . . . . .
C88 C 0.36202(19) -0.01324(17) 0.16586(14) 0.0261 1.0000 Uani . . . . . .
C89 C 0.4244(2) 0.06081(18) 0.11903(16) 0.0328 1.0000 Uani . . . . . .
C90 C 0.4290(2) 0.0918(2) 0.04500(17) 0.0426 1.0000 Uani . . . . . .
C91 C 0.3717(2) 0.0486(2) 0.01685(17) 0.0432 1.0000 Uani . . . . . .
C92 C 0.3092(3) -0.0238(3) 0.06286(18) 0.0474 1.0000 Uani . . . . . .
C93 C 0.3036(2) -0.0550(2) 0.13686(17) 0.0398 1.0000 Uani . . . . . .
C94 C 0.55001(18) -0.03976(15) 0.37403(13) 0.0220 1.0000 Uani . . . . . .
C95 C 0.6466(2) -0.06053(18) 0.38241(14) 0.0287 1.0000 Uani . . . . . .
C96 C 0.6544(2) -0.10708(19) 0.45164(15) 0.0338 1.0000 Uani . . . . . .
C97 C 0.5656(2) -0.13288(18) 0.51252(14) 0.0333 1.0000 Uani . . . . . .
C98 C 0.4694(2) -0.11159(19) 0.50418(14) 0.0335 1.0000 Uani . . . . . .
C99 C 0.46112(19) -0.06509(17) 0.43543(14) 0.0272 1.0000 Uani . . . . . .
C100 C 0.54937(18) 0.13755(15) 0.28427(12) 0.0230 1.0000 Uani . . . . . .
C101 C 0.6387(2) 0.16865(18) 0.29297(14) 0.0291 1.0000 Uani . . . . . .
C102 C 0.6475(2) 0.2539(2) 0.29274(16) 0.0369 1.0000 Uani . . . . . .
C103 C 0.5685(3) 0.30833(19) 0.28450(17) 0.0406 1.0000 Uani . . . . . .
C104 C 0.4797(3) 0.27763(19) 0.27696(17) 0.0379 1.0000 Uani . . . . . .
C105 C 0.4698(2) 0.19203(17) 0.27661(15) 0.0295 1.0000 Uani . . . . . .
C106 C 0.64434(18) 0.00794(17) 0.21324(13) 0.0250 1.0000 Uani . . . . . .
C107 C 0.6714(2) -0.07665(19) 0.21422(15) 0.0311 1.0000 Uani . . . . . .
C108 C 0.7506(2) -0.0905(2) 0.15540(17) 0.0404 1.0000 Uani . . . . . .
C109 C 0.8029(2) -0.0193(3) 0.09577(16) 0.0445 1.0000 Uani . . . . . .
C110 C 0.7767(2) 0.0634(2) 0.09481(16) 0.0419 1.0000 Uani . . . . . .
C111 C 0.6973(2) 0.0782(2) 0.15308(14) 0.0332 1.0000 Uani . . . . . .
H51 H -0.1315 0.4234 0.2444 0.0286 1.0000 Uiso R . . . . .
H52 H -0.1176 0.3479 0.2056 0.0286 1.0000 Uiso R . . . . .
H61 H -0.0371 0.4866 0.1186 0.0269 1.0000 Uiso R . . . . .
H62 H 0.0405 0.4140 0.1215 0.0276 1.0000 Uiso R . . . . .
H71 H 0.1242 0.5275 0.1282 0.0228 1.0000 Uiso R . . . . .
H111 H 0.0625 0.4980 0.3400 0.0375 1.0000 Uiso R . . . . .
H123 H 0.0742 0.4693 0.4589 0.0604 1.0000 Uiso R . . . . .
H122 H 0.1954 0.4834 0.4292 0.0607 1.0000 Uiso R . . . . .
H121 H 0.1385 0.4027 0.4235 0.0607 1.0000 Uiso R . . . . .
H131 H 0.0544 0.6180 0.3839 0.0637 1.0000 Uiso R . . . . .
H132 H 0.1753 0.6345 0.3538 0.0639 1.0000 Uiso R . . . . .
H133 H 0.1096 0.6493 0.2986 0.0634 1.0000 Uiso R . . . . .
H141 H 0.3239 0.5599 0.3120 0.0483 1.0000 Uiso R . . . . .
H151 H 0.4681 0.5386 0.2224 0.0574 1.0000 Uiso R . . . . .
H161 H 0.4520 0.4756 0.1361 0.0493 1.0000 Uiso R . . . . .
H181 H 0.2138 0.3998 0.1234 0.0367 1.0000 Uiso R . . . . .
H191 H 0.3114 0.2812 0.1103 0.0625 1.0000 Uiso R . . . . .
H192 H 0.3949 0.3197 0.1349 0.0626 1.0000 Uiso R . . . . .
H193 H 0.2863 0.2853 0.1928 0.0627 1.0000 Uiso R . . . . .
H201 H 0.3336 0.4298 0.0044 0.0928 1.0000 Uiso R . . . . .
H202 H 0.4191 0.4595 0.0310 0.0930 1.0000 Uiso R . . . . .
H203 H 0.3242 0.5136 0.0268 0.0928 1.0000 Uiso R . . . . .
H211 H 0.0597 0.5930 0.2244 0.0263 1.0000 Uiso R . . . . .
H212 H -0.0509 0.5549 0.2371 0.0261 1.0000 Uiso R . . . . .
H581 H -0.2344 0.1807 0.4924 0.0352 1.0000 Uiso R . . . . .
H591 H -0.2086 0.0535 0.4603 0.0361 1.0000 Uiso R . . . . .
H601 H -0.1087 0.0524 0.3442 0.0327 1.0000 Uiso R . . . . .
H621 H 0.0292 0.2416 0.1976 0.0309 1.0000 Uiso R . . . . .
H631 H 0.1344 0.1259 0.1818 0.0471 1.0000 Uiso R . . . . .
H632 H 0.1302 0.1418 0.2554 0.0479 1.0000 Uiso R . . . . .
H633 H 0.0655 0.0647 0.2565 0.0477 1.0000 Uiso R . . . . .
H641 H -0.0212 0.1586 0.1339 0.0502 1.0000 Uiso R . . . . .
H642 H -0.1171 0.1972 0.1763 0.0497 1.0000 Uiso R . . . . .
H643 H -0.0971 0.1000 0.2073 0.0498 1.0000 Uiso R . . . . .
H651 H -0.1243 0.3910 0.3733 0.0369 1.0000 Uiso R . . . . .
H661 H -0.1360 0.3966 0.4914 0.0696 1.0000 Uiso R . . . . .
H662 H -0.1769 0.2990 0.5279 0.0696 1.0000 Uiso R . . . . .
H663 H -0.0617 0.3248 0.4755 0.0695 1.0000 Uiso R . . . . .
H671 H -0.2861 0.4195 0.4406 0.0868 1.0000 Uiso R . . . . .
H672 H -0.3230 0.3210 0.4672 0.0869 1.0000 Uiso R . . . . .
H673 H -0.2944 0.3742 0.3817 0.0871 1.0000 Uiso R . . . . .
H691 H 0.4200 0.3277 0.4833 0.1231 0.332(15) Uiso R . P 1 2 .
H692 H 0.3445 0.3656 0.4356 0.1230 0.332(15) Uiso R . P 1 2 .
H701 H 0.4493 0.3289 0.4450 0.1239 0.668(15) Uiso R . P 1 1 .
H702 H 0.3595 0.3732 0.4139 0.1239 0.668(15) Uiso R . P 1 1 .
H771 H 0.4608 -0.1555 0.1596 0.0477 1.0000 Uiso R . . . . .
H781 H 0.5418 -0.2876 0.1749 0.0641 1.0000 Uiso R . . . . .
H791 H 0.5509 -0.3655 0.2893 0.0690 1.0000 Uiso R . . . . .
H801 H 0.4732 -0.3207 0.3923 0.0621 1.0000 Uiso R . . . . .
H811 H 0.3899 -0.1923 0.3802 0.0454 1.0000 Uiso R . . . . .
H831 H 0.2401 0.0353 0.3555 0.0346 1.0000 Uiso R . . . . .
H841 H 0.0723 0.0166 0.4342 0.0452 1.0000 Uiso R . . . . .
H851 H -0.0326 -0.1043 0.4533 0.0501 1.0000 Uiso R . . . . .
H861 H 0.0276 -0.2034 0.3886 0.0507 1.0000 Uiso R . . . . .
H871 H 0.1950 -0.1849 0.3079 0.0398 1.0000 Uiso R . . . . .
H891 H 0.4644 0.0907 0.1368 0.0394 1.0000 Uiso R . . . . .
H901 H 0.4705 0.1411 0.0145 0.0514 1.0000 Uiso R . . . . .
H911 H 0.3756 0.0693 -0.0334 0.0517 1.0000 Uiso R . . . . .
H921 H 0.2707 -0.0515 0.0434 0.0569 1.0000 Uiso R . . . . .
H931 H 0.2631 -0.1046 0.1667 0.0473 1.0000 Uiso R . . . . .
H951 H 0.7061 -0.0430 0.3409 0.0340 1.0000 Uiso R . . . . .
H961 H 0.7185 -0.1216 0.4572 0.0410 1.0000 Uiso R . . . . .
H971 H 0.5712 -0.1647 0.5594 0.0395 1.0000 Uiso R . . . . .
H981 H 0.4098 -0.1292 0.5448 0.0403 1.0000 Uiso R . . . . .
H991 H 0.3955 -0.0504 0.4299 0.0337 1.0000 Uiso R . . . . .
H1011 H 0.6930 0.1306 0.2992 0.0348 1.0000 Uiso R . . . . .
H1021 H 0.7068 0.2743 0.2994 0.0438 1.0000 Uiso R . . . . .
H1031 H 0.5752 0.3649 0.2849 0.0489 1.0000 Uiso R . . . . .
H1041 H 0.4278 0.3150 0.2711 0.0450 1.0000 Uiso R . . . . .
H1051 H 0.4092 0.1703 0.2723 0.0352 1.0000 Uiso R . . . . .
H1071 H 0.6363 -0.1239 0.2548 0.0370 1.0000 Uiso R . . . . .
H1081 H 0.7688 -0.1466 0.1560 0.0477 1.0000 Uiso R . . . . .
H1091 H 0.8552 -0.0286 0.0575 0.0527 1.0000 Uiso R . . . . .
H1101 H 0.8109 0.1083 0.0560 0.0498 1.0000 Uiso R . . . . .
H1111 H 0.6804 0.1349 0.1520 0.0398 1.0000 Uiso R . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          2.695(12)
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
Au1 . Cl2 . 2.2855(6) yes
Au1 . C3 . 2.011(2) yes
C3 . N4 . 1.337(3) yes
C3 . N8 . 1.330(3) yes
N4 . C5 . 1.465(3) yes
N4 . C56 . 1.439(3) yes
C5 . C6 . 1.521(3) yes
C5 . H51 . 0.972 no
C5 . H52 . 0.977 no
C6 . C7 . 1.523(3) yes
C6 . H61 . 0.968 no
C6 . H62 . 0.959 no
C7 . N8 . 1.496(3) yes
C7 . C21 . 1.530(3) yes
C7 . H71 . 0.969 no
N8 . C9 . 1.445(3) yes
C9 . C10 . 1.404(3) yes
C9 . C17 . 1.406(3) yes
C10 . C11 . 1.522(4) yes
C10 . C14 . 1.393(4) yes
C11 . C12 . 1.537(4) yes
C11 . C13 . 1.534(4) yes
C11 . H111 . 0.968 no
C12 . H123 . 0.953 no
C12 . H122 . 0.977 no
C12 . H121 . 0.961 no
C13 . H131 . 0.968 no
C13 . H132 . 0.965 no
C13 . H133 . 0.950 no
C14 . C15 . 1.384(5) yes
C14 . H141 . 0.926 no
C15 . C16 . 1.374(5) yes
C15 . H151 . 0.932 no
C16 . C17 . 1.398(4) yes
C16 . H161 . 0.930 no
C17 . C18 . 1.520(4) yes
C18 . C19 . 1.528(4) yes
C18 . C20 . 1.528(4) yes
C18 . H181 . 0.974 no
C19 . H191 . 0.968 no
C19 . H192 . 0.956 no
C19 . H193 . 0.960 no
C20 . H201 . 0.953 no
C20 . H202 . 0.964 no
C20 . H203 . 0.953 no
C21 . B22 . 1.656(3) yes
C21 . H211 . 0.968 no
C21 . H212 . 0.962 no
B22 . C23 . 1.667(3) yes
B22 . C34 . 1.659(4) yes
B22 . C45 . 1.652(3) yes
C23 . C24 . 1.392(3) yes
C23 . C31 . 1.383(4) yes
C24 . F25 . 1.350(3) yes
C24 . C26 . 1.385(4) yes
C26 . F27 . 1.339(3) yes
C26 . C28 . 1.369(4) yes
C28 . F29 . 1.342(3) yes
C28 . C30 . 1.366(4) yes
C30 . C31 . 1.382(4) yes
C30 . F33 . 1.334(4) yes
C31 . F32 . 1.357(3) yes
C34 . C35 . 1.391(4) yes
C34 . C42 . 1.385(4) yes
C35 . F36 . 1.352(3) yes
C35 . C37 . 1.378(4) yes
C37 . F38 . 1.351(4) yes
C37 . C39 . 1.374(5) yes
C39 . F40 . 1.340(3) yes
C39 . C41 . 1.371(5) yes
C41 . C42 . 1.386(4) yes
C41 . F44 . 1.344(3) yes
C42 . F43 . 1.349(3) yes
C45 . C46 . 1.393(4) yes
C45 . C53 . 1.392(4) yes
C46 . F47 . 1.350(4) yes
C46 . C48 . 1.385(4) yes
C48 . F49 . 1.344(4) yes
C48 . C50 . 1.374(6) yes
C50 . F51 . 1.342(3) yes
C50 . C52 . 1.372(6) yes
C52 . C53 . 1.387(4) yes
C52 . F55 . 1.344(4) yes
C53 . F54 . 1.346(4) yes
C56 . C57 . 1.402(3) yes
C56 . C61 . 1.399(3) yes
C57 . C58 . 1.400(4) yes
C57 . C65 . 1.517(3) yes
C58 . C59 . 1.378(4) yes
C58 . H581 . 0.936 no
C59 . C60 . 1.389(4) yes
C59 . H591 . 0.924 no
C60 . C61 . 1.391(3) yes
C60 . H601 . 0.944 no
C61 . C62 . 1.521(3) yes
C62 . C63 . 1.530(4) yes
C62 . C64 . 1.532(4) yes
C62 . H621 . 0.974 no
C63 . H631 . 0.953 no
C63 . H632 . 0.948 no
C63 . H633 . 0.949 no
C64 . H641 . 0.952 no
C64 . H642 . 0.956 no
C64 . H643 . 0.958 no
C65 . C66 . 1.524(4) yes
C65 . C67 . 1.526(4) yes
C65 . H651 . 0.956 no
C66 . H661 . 0.954 no
C66 . H662 . 0.981 no
C66 . H663 . 0.956 no
C67 . H671 . 0.961 no
C67 . H672 . 0.969 no
C67 . H673 . 0.969 no
Cl68 . C70 . 1.685(5) yes
Cl68 . C69 . 1.802(6) yes
C69 . Cl72 . 1.812(6) yes
C69 . H691 . 0.966 no
C69 . H692 . 0.966 no
C70 . Cl71 . 1.754(5) yes
C70 . H701 . 0.942 no
C70 . H702 . 0.957 no
P73 . N74 . 1.577(2) yes
P73 . C94 . 1.801(2) yes
P73 . C100 . 1.796(2) yes
P73 . C106 . 1.807(2) yes
N74 . P75 . 1.581(2) yes
P75 . C76 . 1.801(2) yes
P75 . C82 . 1.796(2) yes
P75 . C88 . 1.796(3) yes
C76 . C77 . 1.391(4) yes
C76 . C81 . 1.396(4) yes
C77 . C78 . 1.387(5) yes
C77 . H771 . 0.941 no
C78 . C79 . 1.372(6) yes
C78 . H781 . 0.929 no
C79 . C80 . 1.382(5) yes
C79 . H791 . 0.923 no
C80 . C81 . 1.390(4) yes
C80 . H801 . 0.923 no
C81 . H811 . 0.925 no
C82 . C83 . 1.395(4) yes
C82 . C87 . 1.398(4) yes
C83 . C84 . 1.391(4) yes
C83 . H831 . 0.931 no
C84 . C85 . 1.378(5) yes
C84 . H841 . 0.925 no
C85 . C86 . 1.390(5) yes
C85 . H851 . 0.926 no
C86 . C87 . 1.386(4) yes
C86 . H861 . 0.929 no
C87 . H871 . 0.926 no
C88 . C89 . 1.392(4) yes
C88 . C93 . 1.393(4) yes
C89 . C90 . 1.381(4) yes
C89 . H891 . 0.937 no
C90 . C91 . 1.386(5) yes
C90 . H901 . 0.922 no
C91 . C92 . 1.371(5) yes
C91 . H911 . 0.934 no
C92 . C93 . 1.377(4) yes
C92 . H921 . 0.923 no
C93 . H931 . 0.918 no
C94 . C95 . 1.391(3) yes
C94 . C99 . 1.395(3) yes
C95 . C96 . 1.388(4) yes
C95 . H951 . 0.939 no
C96 . C97 . 1.389(4) yes
C96 . H961 . 0.925 no
C97 . C98 . 1.387(4) yes
C97 . H971 . 0.943 no
C98 . C99 . 1.382(4) yes
C98 . H981 . 0.930 no
C99 . H991 . 0.946 no
C100 . C101 . 1.401(3) yes
C100 . C105 . 1.389(4) yes
C101 . C102 . 1.380(4) yes
C101 . H1011 . 0.960 no
C102 . C103 . 1.385(5) yes
C102 . H1021 . 0.936 no
C103 . C104 . 1.381(5) yes
C103 . H1031 . 0.920 no
C104 . C105 . 1.391(4) yes
C104 . H1041 . 0.926 no
C105 . H1051 . 0.940 no
C106 . C107 . 1.397(4) yes
C106 . C111 . 1.398(4) yes
C107 . C108 . 1.391(4) yes
C107 . H1071 . 0.939 no
C108 . C109 . 1.400(5) yes
C108 . H1081 . 0.928 no
C109 . C110 . 1.366(5) yes
C109 . H1091 . 0.913 no
C110 . C111 . 1.391(4) yes
C110 . H1101 . 0.898 no
C111 . H1111 . 0.931 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
Cl2 . Au1 . C3 . 178.84(6) yes
Au1 . C3 . N4 . 119.27(16) yes
Au1 . C3 . N8 . 121.35(16) yes
N4 . C3 . N8 . 119.3(2) yes
C3 . N4 . C5 . 123.88(19) yes
C3 . N4 . C56 . 119.25(18) yes
C5 . N4 . C56 . 116.84(18) yes
N4 . C5 . C6 . 109.54(19) yes
N4 . C5 . H51 . 108.6 no
C6 . C5 . H51 . 110.8 no
N4 . C5 . H52 . 107.8 no
C6 . C5 . H52 . 110.3 no
H51 . C5 . H52 . 109.7 no
C5 . C6 . C7 . 110.78(18) yes
C5 . C6 . H61 . 110.5 no
C7 . C6 . H61 . 108.4 no
C5 . C6 . H62 . 111.0 no
C7 . C6 . H62 . 108.6 no
H61 . C6 . H62 . 107.4 no
C6 . C7 . N8 . 107.81(17) yes
C6 . C7 . C21 . 115.63(19) yes
N8 . C7 . C21 . 110.93(18) yes
C6 . C7 . H71 . 107.8 no
N8 . C7 . H71 . 107.3 no
C21 . C7 . H71 . 107.1 no
C7 . N8 . C3 . 124.56(19) yes
C7 . N8 . C9 . 116.03(18) yes
C3 . N8 . C9 . 119.24(19) yes
N8 . C9 . C10 . 120.4(2) yes
N8 . C9 . C17 . 117.4(2) yes
C10 . C9 . C17 . 122.2(2) yes
C9 . C10 . C11 . 123.8(2) yes
C9 . C10 . C14 . 117.5(2) yes
C11 . C10 . C14 . 118.7(2) yes
C10 . C11 . C12 . 110.2(2) yes
C10 . C11 . C13 . 112.5(2) yes
C12 . C11 . C13 . 109.2(2) yes
C10 . C11 . H111 . 108.8 no
C12 . C11 . H111 . 107.5 no
C13 . C11 . H111 . 108.5 no
C11 . C12 . H123 . 108.5 no
C11 . C12 . H122 . 110.3 no
H123 . C12 . H122 . 108.8 no
C11 . C12 . H121 . 111.5 no
H123 . C12 . H121 . 108.6 no
H122 . C12 . H121 . 109.2 no
C11 . C13 . H131 . 109.0 no
C11 . C13 . H132 . 110.2 no
H131 . C13 . H132 . 108.6 no
C11 . C13 . H133 . 110.9 no
H131 . C13 . H133 . 108.0 no
H132 . C13 . H133 . 110.1 no
C10 . C14 . C15 . 121.2(3) yes
C10 . C14 . H141 . 119.4 no
C15 . C14 . H141 . 119.4 no
C14 . C15 . C16 . 120.4(3) yes
C14 . C15 . H151 . 119.8 no
C16 . C15 . H151 . 119.7 no
C15 . C16 . C17 . 121.1(3) yes
C15 . C16 . H161 . 118.7 no
C17 . C16 . H161 . 120.1 no
C9 . C17 . C16 . 117.6(2) yes
C9 . C17 . C18 . 121.9(2) yes
C16 . C17 . C18 . 120.4(2) yes
C17 . C18 . C19 . 110.5(2) yes
C17 . C18 . C20 . 111.9(3) yes
C19 . C18 . C20 . 111.1(3) yes
C17 . C18 . H181 . 108.8 no
C19 . C18 . H181 . 106.4 no
C20 . C18 . H181 . 107.9 no
C18 . C19 . H191 . 111.3 no
C18 . C19 . H192 . 107.1 no
H191 . C19 . H192 . 109.1 no
C18 . C19 . H193 . 109.5 no
H191 . C19 . H193 . 110.1 no
H192 . C19 . H193 . 109.6 no
C18 . C20 . H201 . 112.5 no
C18 . C20 . H202 . 111.6 no
H201 . C20 . H202 . 108.0 no
C18 . C20 . H203 . 110.3 no
H201 . C20 . H203 . 106.6 no
H202 . C20 . H203 . 107.6 no
C7 . C21 . B22 . 118.44(18) yes
C7 . C21 . H211 . 105.1 no
B22 . C21 . H211 . 104.5 no
C7 . C21 . H212 . 109.0 no
B22 . C21 . H212 . 111.3 no
H211 . C21 . H212 . 107.8 no
C21 . B22 . C23 . 108.60(19) yes
C21 . B22 . C34 . 118.49(19) yes
C23 . B22 . C34 . 100.61(18) yes
C21 . B22 . C45 . 104.38(18) yes
C23 . B22 . C45 . 112.43(19) yes
C34 . B22 . C45 . 112.5(2) yes
B22 . C23 . C24 . 126.6(2) yes
B22 . C23 . C31 . 120.4(2) yes
C24 . C23 . C31 . 112.8(2) yes
C23 . C24 . F25 . 120.9(2) yes
C23 . C24 . C26 . 124.6(3) yes
F25 . C24 . C26 . 114.5(2) yes
C24 . C26 . F27 . 120.2(3) yes
C24 . C26 . C28 . 119.2(3) yes
F27 . C26 . C28 . 120.6(2) yes
C26 . C28 . F29 . 120.8(3) yes
C26 . C28 . C30 . 119.1(2) yes
F29 . C28 . C30 . 120.1(3) yes
C28 . C30 . C31 . 119.8(3) yes
C28 . C30 . F33 . 119.1(3) yes
C31 . C30 . F33 . 121.1(3) yes
C23 . C31 . C30 . 124.5(3) yes
C23 . C31 . F32 . 120.2(2) yes
C30 . C31 . F32 . 115.2(2) yes
B22 . C34 . C35 . 120.0(2) yes
B22 . C34 . C42 . 126.9(2) yes
C35 . C34 . C42 . 112.5(2) yes
C34 . C35 . F36 . 119.7(2) yes
C34 . C35 . C37 . 125.1(3) yes
F36 . C35 . C37 . 115.2(3) yes
C35 . C37 . F38 . 120.4(3) yes
C35 . C37 . C39 . 119.6(3) yes
F38 . C37 . C39 . 120.0(3) yes
C37 . C39 . F40 . 121.3(3) yes
C37 . C39 . C41 . 118.3(3) yes
F40 . C39 . C41 . 120.4(3) yes
C39 . C41 . C42 . 120.1(3) yes
C39 . C41 . F44 . 119.7(3) yes
C42 . C41 . F44 . 120.2(3) yes
C41 . C42 . C34 . 124.4(3) yes
C41 . C42 . F43 . 114.3(2) yes
C34 . C42 . F43 . 121.3(2) yes
B22 . C45 . C46 . 121.0(2) yes
B22 . C45 . C53 . 125.2(2) yes
C46 . C45 . C53 . 113.3(2) yes
C45 . C46 . F47 . 119.7(2) yes
C45 . C46 . C48 . 124.3(3) yes
F47 . C46 . C48 . 116.0(3) yes
C46 . C48 . F49 . 120.1(4) yes
C46 . C48 . C50 . 119.4(3) yes
F49 . C48 . C50 . 120.5(3) yes
C48 . C50 . F51 . 120.5(4) yes
C48 . C50 . C52 . 119.2(3) yes
F51 . C50 . C52 . 120.3(4) yes
C50 . C52 . C53 . 119.6(3) yes
C50 . C52 . F55 . 120.0(3) yes
C53 . C52 . F55 . 120.4(4) yes
C45 . C53 . C52 . 124.1(3) yes
C45 . C53 . F54 . 120.8(2) yes
C52 . C53 . F54 . 115.0(3) yes
N4 . C56 . C57 . 118.7(2) yes
N4 . C56 . C61 . 118.7(2) yes
C57 . C56 . C61 . 122.6(2) yes
C56 . C57 . C58 . 117.3(2) yes
C56 . C57 . C65 . 122.2(2) yes
C58 . C57 . C65 . 120.5(2) yes
C57 . C58 . C59 . 121.2(2) yes
C57 . C58 . H581 . 119.3 no
C59 . C58 . H581 . 119.5 no
C58 . C59 . C60 . 120.2(2) yes
C58 . C59 . H591 . 120.1 no
C60 . C59 . H591 . 119.8 no
C59 . C60 . C61 . 121.1(2) yes
C59 . C60 . H601 . 117.6 no
C61 . C60 . H601 . 121.2 no
C56 . C61 . C60 . 117.6(2) yes
C56 . C61 . C62 . 121.9(2) yes
C60 . C61 . C62 . 120.5(2) yes
C61 . C62 . C63 . 111.2(2) yes
C61 . C62 . C64 . 110.8(2) yes
C63 . C62 . C64 . 111.8(2) yes
C61 . C62 . H621 . 108.2 no
C63 . C62 . H621 . 108.4 no
C64 . C62 . H621 . 106.2 no
C62 . C63 . H631 . 111.2 no
C62 . C63 . H632 . 110.1 no
H631 . C63 . H632 . 107.2 no
C62 . C63 . H633 . 111.8 no
H631 . C63 . H633 . 108.7 no
H632 . C63 . H633 . 107.8 no
C62 . C64 . H641 . 109.5 no
C62 . C64 . H642 . 111.3 no
H641 . C64 . H642 . 107.9 no
C62 . C64 . H643 . 110.9 no
H641 . C64 . H643 . 108.5 no
H642 . C64 . H643 . 108.6 no
C57 . C65 . C66 . 111.7(2) yes
C57 . C65 . C67 . 110.7(2) yes
C66 . C65 . C67 . 110.7(3) yes
C57 . C65 . H651 . 107.7 no
C66 . C65 . H651 . 109.7 no
C67 . C65 . H651 . 106.1 no
C65 . C66 . H661 . 109.8 no
C65 . C66 . H662 . 111.2 no
H661 . C66 . H662 . 107.9 no
C65 . C66 . H663 . 109.8 no
H661 . C66 . H663 . 108.6 no
H662 . C66 . H663 . 109.5 no
C65 . C67 . H671 . 108.7 no
C65 . C67 . H672 . 111.4 no
H671 . C67 . H672 . 108.2 no
C65 . C67 . H673 . 109.7 no
H671 . C67 . H673 . 109.1 no
H672 . C67 . H673 . 109.6 no
Cl68 . C69 . Cl72 . 110.78(7) yes
Cl68 . C69 . H691 . 107.8 no
Cl72 . C69 . H691 . 109.7 no
Cl68 . C69 . H692 . 108.4 no
Cl72 . C69 . H692 . 109.6 no
H691 . C69 . H692 . 110.7 no
Cl68 . C70 . Cl71 . 110.63(7) yes
Cl68 . C70 . H701 . 102.5 no
Cl71 . C70 . H701 . 110.5 no
Cl68 . C70 . H702 . 108.0 no
Cl71 . C70 . H702 . 111.4 no
H701 . C70 . H702 . 113.5 no
N74 . P73 . C94 . 111.96(11) yes
N74 . P73 . C100 . 107.24(11) yes
C94 . P73 . C100 . 106.98(11) yes
N74 . P73 . C106 . 115.27(11) yes
C94 . P73 . C106 . 107.54(11) yes
C100 . P73 . C106 . 107.46(11) yes
P73 . N74 . P75 . 140.27(14) yes
N74 . P75 . C76 . 114.31(11) yes
N74 . P75 . C82 . 108.16(11) yes
C76 . P75 . C82 . 107.21(12) yes
N74 . P75 . C88 . 110.25(12) yes
C76 . P75 . C88 . 106.81(12) yes
C82 . P75 . C88 . 110.02(11) yes
P75 . C76 . C77 . 122.0(2) yes
P75 . C76 . C81 . 117.98(19) yes
C77 . C76 . C81 . 119.8(3) yes
C76 . C77 . C78 . 119.6(3) yes
C76 . C77 . H771 . 119.3 no
C78 . C77 . H771 . 121.1 no
C77 . C78 . C79 . 120.5(3) yes
C77 . C78 . H781 . 120.9 no
C79 . C78 . H781 . 118.6 no
C78 . C79 . C80 . 120.4(3) yes
C78 . C79 . H791 . 120.2 no
C80 . C79 . H791 . 119.4 no
C79 . C80 . C81 . 119.9(3) yes
C79 . C80 . H801 . 120.0 no
C81 . C80 . H801 . 120.1 no
C76 . C81 . C80 . 119.7(3) yes
C76 . C81 . H811 . 120.3 no
C80 . C81 . H811 . 119.9 no
P75 . C82 . C83 . 118.9(2) yes
P75 . C82 . C87 . 121.1(2) yes
C83 . C82 . C87 . 120.1(2) yes
C82 . C83 . C84 . 119.3(3) yes
C82 . C83 . H831 . 120.6 no
C84 . C83 . H831 . 120.1 no
C83 . C84 . C85 . 120.8(3) yes
C83 . C84 . H841 . 119.0 no
C85 . C84 . H841 . 120.2 no
C84 . C85 . C86 . 119.9(3) yes
C84 . C85 . H851 . 120.7 no
C86 . C85 . H851 . 119.3 no
C85 . C86 . C87 . 120.2(3) yes
C85 . C86 . H861 . 119.9 no
C87 . C86 . H861 . 119.8 no
C82 . C87 . C86 . 119.7(3) yes
C82 . C87 . H871 . 119.9 no
C86 . C87 . H871 . 120.4 no
P75 . C88 . C89 . 119.53(19) yes
P75 . C88 . C93 . 121.6(2) yes
C89 . C88 . C93 . 118.8(2) yes
C88 . C89 . C90 . 120.6(3) yes
C88 . C89 . H891 . 121.0 no
C90 . C89 . H891 . 118.4 no
C89 . C90 . C91 . 119.8(3) yes
C89 . C90 . H901 . 119.9 no
C91 . C90 . H901 . 120.3 no
C90 . C91 . C92 . 119.9(3) yes
C90 . C91 . H911 . 119.6 no
C92 . C91 . H911 . 120.5 no
C91 . C92 . C93 . 120.8(3) yes
C91 . C92 . H921 . 118.8 no
C93 . C92 . H921 . 120.4 no
C88 . C93 . C92 . 120.2(3) yes
C88 . C93 . H931 . 119.9 no
C92 . C93 . H931 . 119.9 no
P73 . C94 . C95 . 121.64(18) yes
P73 . C94 . C99 . 118.29(18) yes
C95 . C94 . C99 . 119.9(2) yes
C94 . C95 . C96 . 120.0(2) yes
C94 . C95 . H951 . 119.5 no
C96 . C95 . H951 . 120.5 no
C95 . C96 . C97 . 119.9(3) yes
C95 . C96 . H961 . 120.2 no
C97 . C96 . H961 . 120.0 no
C96 . C97 . C98 . 120.0(2) yes
C96 . C97 . H971 . 119.6 no
C98 . C97 . H971 . 120.3 no
C97 . C98 . C99 . 120.4(2) yes
C97 . C98 . H981 . 120.2 no
C99 . C98 . H981 . 119.4 no
C94 . C99 . C98 . 119.7(2) yes
C94 . C99 . H991 . 120.0 no
C98 . C99 . H991 . 120.3 no
P73 . C100 . C101 . 119.6(2) yes
P73 . C100 . C105 . 120.35(19) yes
C101 . C100 . C105 . 120.0(2) yes
C100 . C101 . C102 . 119.6(3) yes
C100 . C101 . H1011 . 120.0 no
C102 . C101 . H1011 . 120.5 no
C101 . C102 . C103 . 120.3(3) yes
C101 . C102 . H1021 . 119.4 no
C103 . C102 . H1021 . 120.2 no
C102 . C103 . C104 . 120.3(3) yes
C102 . C103 . H1031 . 119.4 no
C104 . C103 . H1031 . 120.3 no
C103 . C104 . C105 . 120.1(3) yes
C103 . C104 . H1041 . 119.2 no
C105 . C104 . H1041 . 120.7 no
C104 . C105 . C100 . 119.7(3) yes
C104 . C105 . H1051 . 120.7 no
C100 . C105 . H1051 . 119.6 no
P73 . C106 . C107 . 120.10(19) yes
P73 . C106 . C111 . 120.1(2) yes
C107 . C106 . C111 . 119.7(2) yes
C106 . C107 . C108 . 119.9(3) yes
C106 . C107 . H1071 . 119.8 no
C108 . C107 . H1071 . 120.3 no
C107 . C108 . C109 . 119.6(3) yes
C107 . C108 . H1081 . 120.1 no
C109 . C108 . H1081 . 120.3 no
C108 . C109 . C110 . 120.6(3) yes
C108 . C109 . H1091 . 119.3 no
C110 . C109 . H1091 . 120.1 no
C109 . C110 . C111 . 120.4(3) yes
C109 . C110 . H1101 . 119.4 no
C111 . C110 . H1101 . 120.1 no
C106 . C111 . C110 . 119.8(3) yes
C106 . C111 . H1111 . 120.5 no
C110 . C111 . H1111 . 119.7 no


_iucr_refine_instructions_details_constraints 
;
#
# Punched on 06/05/14 at 10:10:09
#
#LIST     12                                                                    
BLOCK SCALE X'S, U'S 
EQUIV PART(1001,OCC) PART(1002,OCC) 
WEIGHT -1 PART(1002,OCC) 
RIDE C   (   5,X'S) H   (  51,X'S) H   (  52,X'S) 
RIDE C   (   6,X'S) H   (  61,X'S) H   (  62,X'S) 
RIDE C   (   7,X'S) H   (  71,X'S) 
RIDE C   (  11,X'S) H   ( 111,X'S) 
RIDE C   (  12,X'S) H   ( 123,X'S) H   ( 122,X'S) H   ( 121,X'S) 
RIDE C   (  13,X'S) H   ( 131,X'S) H   ( 132,X'S) H   ( 133,X'S) 
RIDE C   (  14,X'S) H   ( 141,X'S) 
RIDE C   (  15,X'S) H   ( 151,X'S) 
RIDE C   (  16,X'S) H   ( 161,X'S) 
RIDE C   (  18,X'S) H   ( 181,X'S) 
RIDE C   (  19,X'S) H   ( 191,X'S) H   ( 192,X'S) H   ( 193,X'S) 
RIDE C   (  20,X'S) H   ( 201,X'S) H   ( 202,X'S) H   ( 203,X'S) 
RIDE C   (  21,X'S) H   ( 211,X'S) H   ( 212,X'S) 
RIDE C   (  58,X'S) H   ( 581,X'S) 
RIDE C   (  59,X'S) H   ( 591,X'S) 
RIDE C   (  60,X'S) H   ( 601,X'S) 
RIDE C   (  62,X'S) H   ( 621,X'S) 
RIDE C   (  63,X'S) H   ( 631,X'S) H   ( 632,X'S) H   ( 633,X'S) 
RIDE C   (  64,X'S) H   ( 641,X'S) H   ( 642,X'S) H   ( 643,X'S) 
RIDE C   (  65,X'S) H   ( 651,X'S) 
RIDE C   (  66,X'S) H   ( 661,X'S) H   ( 662,X'S) H   ( 663,X'S) 
RIDE C   (  67,X'S) H   ( 671,X'S) H   ( 672,X'S) H   ( 673,X'S) 
RIDE C   (  69,X'S) H   ( 691,X'S) H   ( 692,X'S) 
RIDE C   (  70,X'S) H   ( 701,X'S) H   ( 702,X'S) 
RIDE C   (  77,X'S) H   ( 771,X'S) 
RIDE C   (  78,X'S) H   ( 781,X'S) 
RIDE C   (  79,X'S) H   ( 791,X'S) 
RIDE C   (  80,X'S) H   ( 801,X'S) 
RIDE C   (  81,X'S) H   ( 811,X'S) 
RIDE C   (  83,X'S) H   ( 831,X'S) 
RIDE C   (  84,X'S) H   ( 841,X'S) 
RIDE C   (  85,X'S) H   ( 851,X'S) 
RIDE C   (  86,X'S) H   ( 861,X'S) 
RIDE C   (  87,X'S) H   ( 871,X'S) 
RIDE C   (  89,X'S) H   ( 891,X'S) 
RIDE C   (  90,X'S) H   ( 901,X'S) 
RIDE C   (  91,X'S) H   ( 911,X'S) 
RIDE C   (  92,X'S) H   ( 921,X'S) 
RIDE C   (  93,X'S) H   ( 931,X'S) 
RIDE C   (  95,X'S) H   ( 951,X'S) 
RIDE C   (  96,X'S) H   ( 961,X'S) 
RIDE C   (  97,X'S) H   ( 971,X'S) 
RIDE C   (  98,X'S) H   ( 981,X'S) 
RIDE C   (  99,X'S) H   ( 991,X'S) 
RIDE C   ( 101,X'S) H   (1011,X'S) 
RIDE C   ( 102,X'S) H   (1021,X'S) 
RIDE C   ( 103,X'S) H   (1031,X'S) 
RIDE C   ( 104,X'S) H   (1041,X'S) 
RIDE C   ( 105,X'S) H   (1051,X'S) 
RIDE C   ( 107,X'S) H   (1071,X'S) 
RIDE C   ( 108,X'S) H   (1081,X'S) 
RIDE C   ( 109,X'S) H   (1091,X'S) 
RIDE C   ( 110,X'S) H   (1101,X'S) 
RIDE C   ( 111,X'S) H   (1111,X'S) 
END                                                                             
;


_iucr_refine_instructions_details_restraints 
;
#
# Punched on 06/05/14 at 10:10:09
#
#LIST     16                                                                    
SAME  CL(68)  C(70)  CL(71) AND 
CONT  CL(71)  C(70)  CL(68) AND 
CONT  CL(68)  C(69)  CL(72) AND 
CONT  CL(72)  C(69)  CL(68) 
SIMU 0.01 CL(68)  C(70)  CL(71) AND 
CONT  CL(71)  C(70)  CL(68) AND 
CONT  CL(68)  C(69)  CL(72) AND 
CONT  CL(72)  C(69)  CL(68) 
DELU 0.01 CL(68)  C(70)  CL(71) AND 
CONT  CL(71)  C(70)  CL(68) AND 
CONT  CL(68)  C(69)  CL(72) AND 
CONT  CL(72)  C(69)  CL(68) 
END                                                                             
;
####################################################################### 
# 
# 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_307WURT14
_database_code_depnum_ccdc_archive 'CCDC 1838452'
_audit_update_record             
;
2018-04-19 deposited with the CCDC.
2018-05-11 downloaded from the CCDC.
;
_audit_creation_date             2014-10-13
_audit_creation_method           CRYSTALS_ver_14.43

_oxford_structure_analysis_title '307WURT14 in P -1'
_chemical_name_systematic        .
_chemical_melting_point          .


_cell_length_a                   10.7821(3)
_cell_length_b                   15.9984(4)
_cell_length_c                   19.1481(3)
_cell_angle_alpha                76.2420(18)
_cell_angle_beta                 76.8789(18)
_cell_angle_gamma                79.594(2)
_cell_volume                     3096.33(13)

_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 0.0181 0.0091 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 0.0311 0.0180 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'
Al 0.2130 0.2455 6.4202 3.0387 1.9002 0.7426 1.5936 31.5472 1.9646 85.0886
1.1151 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
F 0.0727 0.0534 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'
O 0.0492 0.0322 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'


_cell_formula_units_Z            2

# Given Formula = C50 H50 Al1 F30 N2 O3 
# Dc =      1.42 Fooo =   1360.00 Mu =     14.82 M =   1323.88
# Found Formula = C54 H62 Al1 F27 N2 O3 
# Dc =      1.42 FOOO =   1360.00 Mu =     14.09 M =   1327.02

_chemical_formula_sum            'C54 H62 Al1 F27 N2 O3'
_chemical_formula_moiety         'C54 H62 Al1 F27 N2 O3'
_chemical_compound_source        .
_chemical_formula_weight         1327.02


_cell_measurement_reflns_used    26059
_cell_measurement_theta_min      3
_cell_measurement_theta_max      76
_cell_measurement_temperature    150

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_size_min          0.120
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_max          0.210

_exptl_crystal_density_diffrn    1.423
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             1360
_exptl_absorpt_coefficient_mu    1.409

# Sheldrick geometric approximatio 0.81 0.84 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlis, (Oxford Diffraction, 2002)'
_exptl_absorpt_correction_T_min  0.77
_exptl_absorpt_correction_T_max  0.84
_diffrn_measurement_device_type  'Oxford Diffraction SuperNova'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54180
_diffrn_measurement_method       ω

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'SuperNova, (Oxford Diffraction, 2010)'
_computing_cell_refinement       'CrysAlis, (Oxford Diffraction, 2002)'
_computing_data_reduction        'CrysAlis, (Oxford Diffraction, 2002)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_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      150
_diffrn_reflns_number            12876
_reflns_number_total             12876
_diffrn_reflns_av_R_equivalents  0.021
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 12876 
# Theoretical number of reflections is about 25928 


_diffrn_reflns_theta_min         3.353
_diffrn_reflns_theta_max         76.197
_diffrn_measured_fraction_theta_max 0.993

_diffrn_reflns_theta_full        74.673
_diffrn_measured_fraction_theta_full 0.997


_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       24
_reflns_limit_h_min              -13
_reflns_limit_h_max              13
_reflns_limit_k_min              -19
_reflns_limit_k_max              20
_reflns_limit_l_min              0
_reflns_limit_l_max              24

_oxford_diffrn_Wilson_B_factor   3.48
_oxford_diffrn_Wilson_scale      0.07

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

_refine_diff_density_min         -0.74
_refine_diff_density_max         1.20


# 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 
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_refine_ls_number_reflns         12828
_refine_ls_number_restraints     2148
_refine_ls_number_parameters     1056
_oxford_refine_ls_R_factor_ref   0.1083
_refine_ls_wR_factor_ref         0.2420
_refine_ls_goodness_of_fit_ref   0.9425
_refine_ls_shift/su_max          0.0042008
_refine_ls_shift/su_mean         0.0000938


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        12828
_refine_ls_R_factor_all          0.1083
_refine_ls_wR_factor_all         0.2420

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                11788
_refine_ls_R_factor_gt           0.1037
_refine_ls_wR_factor_gt          0.2394

# 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 Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr #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: 
 0.325E+04 0.538E+04 0.318E+04 0.125E+04 248. 
;

# 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
Al1 Al 0.27314(9) 0.55759(6) 0.22796(5) 0.0303 1.0000 Uani . . . . . .
O2 O 0.2057(2) 0.62917(15) 0.28550(12) 0.0453 1.0000 Uani D . . . . .
C3 C 0.13226(16) 0.64944(12) 0.34988(9) 0.0625 1.0000 Uani D . . . . .
C4 C 0.0050(3) 0.6151(2) 0.36375(13) 0.0726 0.569(4) Uani D . P 1 1 .
C5 C 0.0424(3) 0.5786(2) 0.38599(15) 0.0731 0.431(4) Uani D . P 1 2 .
F6 F -0.0489(6) 0.6035(3) 0.4401(3) 0.0852 0.431(4) Uani D . P 1 2 .
F7 F -0.0614(4) 0.6188(3) 0.4315(3) 0.0793 0.569(4) Uani D . P 1 1 .
F8 F -0.0161(6) 0.5622(4) 0.3373(3) 0.0717 0.431(4) Uani D . P 1 2 .
F9 F 0.0223(4) 0.5321(4) 0.3568(3) 0.0880 0.569(4) Uani D . P 1 1 .
F10 F -0.0667(4) 0.6603(4) 0.3173(3) 0.0906 0.569(4) Uani D . P 1 1 .
F11 F -0.0443(6) 0.7334(4) 0.3007(4) 0.0892 0.431(4) Uani D . P 1 2 .
C12 C 0.0531(3) 0.7382(2) 0.33170(14) 0.0794 0.431(4) Uani D . P 1 2 .
C13 C 0.1111(3) 0.7485(2) 0.34117(14) 0.0856 0.569(4) Uani D . P 1 1 .
F14 F 0.0770(6) 0.7881(3) 0.2767(3) 0.0992 0.569(4) Uani D . P 1 1 .
F15 F 0.1246(5) 0.7950(3) 0.2853(4) 0.0868 0.431(4) Uani D . P 1 2 .
F16 F 0.2187(5) 0.7783(3) 0.3438(3) 0.0999 0.569(4) Uani D . P 1 1 .
F17 F 0.2797(6) 0.7214(5) 0.3778(3) 0.0919 0.431(4) Uani D . P 1 2 .
C18 C 0.2218(3) 0.6514(2) 0.40009(16) 0.0799 0.431(4) Uani D . P 1 2 .
F19 F 0.3293(5) 0.6191(4) 0.3933(2) 0.0957 0.569(4) Uani D . P 1 1 .
C20 C 0.2053(2) 0.6066(2) 0.41258(14) 0.0806 0.569(4) Uani D . P 1 1 .
F21 F 0.3142(6) 0.5814(5) 0.4023(3) 0.0897 0.431(4) Uani D . P 1 2 .
F22 F 0.2016(5) 0.5226(3) 0.4307(2) 0.0974 0.569(4) Uani D . P 1 1 .
F23 F 0.1079(5) 0.5043(4) 0.4145(4) 0.0991 0.431(4) Uani D . P 1 2 .
F24 F 0.1580(4) 0.6512(5) 0.4684(3) 0.0995 0.431(4) Uani D . P 1 2 .
F25 F 0.1546(4) 0.6391(3) 0.4723(2) 0.1039 0.569(4) Uani D . P 1 1 .
F26 F 0.0029(6) 0.7705(3) 0.3920(3) 0.1019 0.431(4) Uani D . P 1 2 .
F27 F 0.0181(5) 0.7736(3) 0.3944(3) 0.1091 0.569(4) Uani D . P 1 1 .
O28 O 0.3658(3) 0.6151(2) 0.15078(14) 0.0446 1.0000 Uani . . . . . .
C29 C 0.4465(3) 0.6751(3) 0.12303(17) 0.0499 1.0000 Uani D . . . . .
C30 C 0.5551(4) 0.6365(4) 0.0645(3) 0.0621 1.0000 Uani . . . . . .
F31 F 0.5079(3) 0.5988(2) 0.02407(15) 0.0653 1.0000 Uani . . . . . .
F32 F 0.6384(3) 0.5772(2) 0.0976(2) 0.0907 1.0000 Uani . . . . . .
F33 F 0.6210(3) 0.6982(2) 0.0204(2) 0.0842 1.0000 Uani . . . . . .
C34 C 0.3743(5) 0.7605(3) 0.0826(3) 0.0572 1.0000 Uani . . . . . .
F35 F 0.4407(4) 0.8273(2) 0.0665(2) 0.0797 1.0000 Uani . . . . . .
F36 F 0.3509(3) 0.74880(19) 0.02050(16) 0.0701 1.0000 Uani . . . . . .
F37 F 0.2623(3) 0.7811(2) 0.1238(2) 0.0826 1.0000 Uani . . . . . .
C38 C 0.4869(5) 0.7056(3) 0.1853(3) 0.0670 0.431(4) Uani D . P 1 2 .
C39 C 0.5166(4) 0.6880(3) 0.1801(2) 0.0670 0.569(4) Uani D . P 1 1 .
F40 F 0.5055(8) 0.6398(5) 0.2405(3) 0.0698 0.431(4) Uani D . P 1 2 .
F41 F 0.5526(6) 0.6124(4) 0.2226(3) 0.0684 0.569(4) Uani D . P 1 1 .
F42 F 0.5963(7) 0.7409(6) 0.1609(4) 0.0798 0.431(4) Uani D . P 1 2 .
F43 F 0.6226(6) 0.7256(5) 0.1481(4) 0.0800 0.569(4) Uani D . P 1 1 .
F44 F 0.3964(8) 0.7654(5) 0.2122(4) 0.0684 0.431(4) Uani D . P 1 2 .
F45 F 0.4413(6) 0.7386(5) 0.2238(3) 0.0751 0.569(4) Uani D . P 1 1 .
O46 O 0.1590(2) 0.52158(14) 0.19760(12) 0.0455 1.0000 Uani D . . . . .
C47 C 0.08439(15) 0.52031(11) 0.14810(9) 0.0477 1.0000 Uani D . . . . .
C48 C -0.0112(3) 0.4548(2) 0.18476(15) 0.0555 0.431(4) Uani D . P 1 2 .
C49 C 0.0129(3) 0.4420(2) 0.17662(15) 0.0677 0.569(4) Uani D . P 1 1 .
F50 F -0.0721(6) 0.4685(4) 0.2499(3) 0.0700 0.431(4) Uani D . P 1 2 .
F51 F -0.0417(5) 0.4362(3) 0.2470(3) 0.0740 0.569(4) Uani D . P 1 1 .
F52 F -0.1003(6) 0.4605(4) 0.1442(3) 0.0632 0.431(4) Uani D . P 1 2 .
F53 F -0.0806(6) 0.4463(3) 0.1393(3) 0.0817 0.569(4) Uani D . P 1 1 .
F54 F 0.0480(5) 0.3742(3) 0.1937(4) 0.0692 0.431(4) Uani D . P 1 2 .
F55 F 0.0914(5) 0.3690(3) 0.1705(3) 0.0824 0.569(4) Uani D . P 1 1 .
C56 C 0.1728(3) 0.4928(2) 0.08033(19) 0.0567 0.431(4) Uani D . P 1 2 .
C57 C 0.1738(2) 0.5140(2) 0.07353(16) 0.0585 0.569(4) Uani D . P 1 1 .
F58 F 0.1072(5) 0.4636(5) 0.0413(3) 0.0652 0.431(4) Uani D . P 1 2 .
F59 F 0.1129(4) 0.4910(4) 0.0284(3) 0.0723 0.569(4) Uani D . P 1 1 .
F60 F 0.2763(5) 0.4555(4) 0.0817(2) 0.0715 0.569(4) Uani D . P 1 1 .
F61 F 0.2647(7) 0.4300(5) 0.0988(3) 0.0726 0.431(4) Uani D . P 1 2 .
F62 F 0.2154(5) 0.5906(4) 0.0397(2) 0.0702 0.569(4) Uani D . P 1 1 .
F63 F 0.2294(7) 0.5596(4) 0.0360(3) 0.0703 0.431(4) Uani D . P 1 2 .
C64 C -0.0102(3) 0.6041(2) 0.14110(15) 0.0656 0.569(4) Uani D . P 1 1 .
C65 C 0.0121(3) 0.6120(2) 0.12734(17) 0.0518 0.431(4) Uani D . P 1 2 .
F66 F -0.1053(5) 0.6018(3) 0.1989(3) 0.0825 0.569(4) Uani D . P 1 1 .
F67 F -0.0873(6) 0.6290(3) 0.1812(3) 0.0804 0.431(4) Uani D . P 1 2 .
F68 F -0.0347(7) 0.6210(3) 0.0669(4) 0.0594 0.431(4) Uani D . P 1 2 .
F69 F -0.0624(6) 0.6172(3) 0.0816(3) 0.0736 0.569(4) Uani D . P 1 1 .
F70 F 0.0479(5) 0.6731(3) 0.1355(3) 0.0791 0.569(4) Uani D . P 1 1 .
F71 F 0.0883(5) 0.6720(3) 0.1151(4) 0.0595 0.431(4) Uani D . P 1 2 .
C72 C 0.3747(4) 0.4573(2) 0.2807(2) 0.0401 1.0000 Uani . . . . . .
C73 C 0.4138(4) 0.3796(2) 0.24659(18) 0.0340 1.0000 Uani . . . . . .
N74 N 0.4714(3) 0.29982(17) 0.29564(14) 0.0262 1.0000 Uani . . . . . .
C75 C 0.4428(3) 0.28825(19) 0.37515(16) 0.0251 1.0000 Uani . . . . . .
C76 C 0.5265(3) 0.31476(19) 0.40916(17) 0.0265 1.0000 Uani . . . . . .
C77 C 0.4993(3) 0.3001(2) 0.48538(18) 0.0294 1.0000 Uani . . . . . .
C78 C 0.3937(3) 0.2610(2) 0.52703(17) 0.0289 1.0000 Uani . . . . . .
C79 C 0.3120(3) 0.2366(2) 0.49106(17) 0.0283 1.0000 Uani . . . . . .
C80 C 0.3344(3) 0.2496(2) 0.41459(17) 0.0266 1.0000 Uani . . . . . .
C81 C 0.2404(3) 0.2241(2) 0.37762(19) 0.0354 1.0000 Uani . . . . . .
C82 C 0.2066(7) 0.1342(4) 0.4107(3) 0.0770 1.0000 Uani . . . . . .
C83 C 0.1175(5) 0.2906(5) 0.3793(4) 0.0789 1.0000 Uani . . . . . .
C84 C 0.3647(4) 0.2455(3) 0.61053(18) 0.0362 1.0000 Uani . . . . . .
C85 C 0.4680(5) 0.1778(3) 0.6426(2) 0.0503 1.0000 Uani . . . . . .
C86 C 0.3530(4) 0.3295(3) 0.6367(2) 0.0464 1.0000 Uani . . . . . .
C87 C 0.6431(3) 0.3582(2) 0.36565(19) 0.0312 1.0000 Uani . . . . . .
C88 C 0.7663(4) 0.2964(3) 0.3743(3) 0.0537 1.0000 Uani . . . . . .
C89 C 0.6453(4) 0.4435(3) 0.3873(2) 0.0446 1.0000 Uani . . . . . .
C90 C 0.5401(3) 0.2352(2) 0.26785(17) 0.0275 1.0000 Uani . . . . . .
N91 N 0.5721(3) 0.23513(18) 0.19729(15) 0.0336 1.0000 Uani . . . . . .
C92 C 0.6375(4) 0.1557(2) 0.17355(19) 0.0370 1.0000 Uani . . . . . .
C93 C 0.7705(4) 0.1453(3) 0.1540(2) 0.0439 1.0000 Uani . . . . . .
C94 C 0.8298(5) 0.0686(3) 0.1309(3) 0.0568 1.0000 Uani . . . . . .
C95 C 0.7613(6) 0.0057(4) 0.1271(4) 0.0724 1.0000 Uani D . . . . .
C96 C 0.6293(5) 0.0189(3) 0.1471(3) 0.0566 1.0000 Uani . . . . . .
C97 C 0.5640(4) 0.0946(3) 0.1697(2) 0.0440 1.0000 Uani . . . . . .
C98 C 0.4178(4) 0.1057(3) 0.1892(3) 0.0499 1.0000 Uani . . . . . .
C99 C 0.3663(6) 0.0331(5) 0.2491(4) 0.0879 1.0000 Uani . . . . . .
C100 C 0.3604(6) 0.1143(5) 0.1217(3) 0.0826 1.0000 Uani . . . . . .
C101 C 0.8268(6) -0.0785(4) 0.1039(4) 0.0940 1.0000 Uani D . . . . .
C102 C 0.7867(18) -0.0721(13) 0.0321(8) 0.1004 0.408(12) Uani D . P 2 1 .
C103 C 0.7836(15) -0.1024(7) 0.0430(6) 0.0976 0.592(12) Uani D . P 2 2 .
C104 C 0.9664(10) -0.1036(11) 0.1047(10) 0.1043 0.408(12) Uani D . P 2 1 .
C105 C 0.8367(13) -0.1486(6) 0.1707(5) 0.1095 0.592(12) Uani D . P 2 2 .
C106 C 0.8527(4) 0.2123(3) 0.1570(2) 0.0454 1.0000 Uani . . . . . .
C107 C 0.9395(6) 0.1764(3) 0.2127(3) 0.0674 1.0000 Uani . . . . . .
C108 C 0.9317(7) 0.2455(4) 0.0826(3) 0.0746 1.0000 Uani . . . . . .
C109 C 0.5383(4) 0.3120(2) 0.14179(19) 0.0406 1.0000 Uani . . . . . .
C110 C 0.5113(4) 0.3922(2) 0.17431(19) 0.0387 1.0000 Uani . . . . . .
C111 C 0.2292(9) 0.9317(4) 0.5377(4) 0.0968 1.0000 Uani . . . . . .
C112 C 0.3568(5) 0.9290(3) 0.5466(3) 0.0640 1.0000 Uani . . . . . .
C113 C 0.3699(7) 0.9666(3) 0.6006(3) 0.0745 1.0000 Uani . . . . . .
C114 C 0.2711(12) 1.0045(5) 0.6455(5) 0.1120 1.0000 Uani . . . . . .
C115 C 0.1580(12) 1.0072(5) 0.6384(7) 0.1276 1.0000 Uani . . . . . .
C116 C 0.1270(6) 0.9728(4) 0.5873(5) 0.0834 1.0000 Uani . . . . . .
C117 C 0.2010(11) 0.8969(5) 0.4844(5) 0.1195 1.0000 Uani . . . . . .
H721 H 0.4549 0.4752 0.2872 0.0566 1.0000 Uiso R . . . . .
H722 H 0.3213 0.4395 0.3294 0.0570 1.0000 Uiso R . . . . .
H731 H 0.3326 0.3679 0.2367 0.0474 1.0000 Uiso R . . . . .
H771 H 0.5545 0.3170 0.5099 0.0400 1.0000 Uiso R . . . . .
H791 H 0.2407 0.2099 0.5190 0.0390 1.0000 Uiso R . . . . .
H811 H 0.2777 0.2286 0.3262 0.0461 1.0000 Uiso R . . . . .
H821 H 0.1517 0.1217 0.3820 0.1190 1.0000 Uiso R . . . . .
H822 H 0.1635 0.1311 0.4614 0.1191 1.0000 Uiso R . . . . .
H823 H 0.2873 0.0955 0.4066 0.1189 1.0000 Uiso R . . . . .
H833 H 0.0631 0.2750 0.3519 0.1286 1.0000 Uiso R . . . . .
H832 H 0.0752 0.2830 0.4304 0.1289 1.0000 Uiso R . . . . .
H831 H 0.1400 0.3487 0.3587 0.1296 1.0000 Uiso R . . . . .
H841 H 0.2822 0.2223 0.6270 0.0480 1.0000 Uiso R . . . . .
H853 H 0.4412 0.1644 0.6942 0.0798 1.0000 Uiso R . . . . .
H852 H 0.5505 0.1993 0.6302 0.0797 1.0000 Uiso R . . . . .
H851 H 0.4742 0.1262 0.6244 0.0799 1.0000 Uiso R . . . . .
H861 H 0.3214 0.3194 0.6891 0.0750 1.0000 Uiso R . . . . .
H862 H 0.4364 0.3519 0.6247 0.0747 1.0000 Uiso R . . . . .
H863 H 0.2917 0.3731 0.6138 0.0750 1.0000 Uiso R . . . . .
H871 H 0.6375 0.3712 0.3134 0.0425 1.0000 Uiso R . . . . .
H881 H 0.8366 0.3239 0.3425 0.0891 1.0000 Uiso R . . . . .
H882 H 0.7797 0.2873 0.4237 0.0888 1.0000 Uiso R . . . . .
H883 H 0.7665 0.2412 0.3628 0.0890 1.0000 Uiso R . . . . .
H891 H 0.7176 0.4696 0.3566 0.0741 1.0000 Uiso R . . . . .
H892 H 0.6530 0.4338 0.4371 0.0737 1.0000 Uiso R . . . . .
H893 H 0.5672 0.4824 0.3802 0.0738 1.0000 Uiso R . . . . .
H901 H 0.5697 0.1846 0.3001 0.0368 1.0000 Uiso R . . . . .
H941 H 0.9206 0.0600 0.1171 0.0739 1.0000 Uiso R . . . . .
H961 H 0.5807 -0.0230 0.1446 0.0771 1.0000 Uiso R . . . . .
H981 H 0.3903 0.1594 0.2077 0.0667 1.0000 Uiso R . . . . .
H991 H 0.2729 0.0418 0.2599 0.1318 1.0000 Uiso R . . . . .
H992 H 0.3973 0.0328 0.2930 0.1322 1.0000 Uiso R . . . . .
H993 H 0.3967 -0.0211 0.2329 0.1324 1.0000 Uiso R . . . . .
H1003 H 0.2671 0.1181 0.1369 0.1218 1.0000 Uiso R . . . . .
H1002 H 0.3841 0.1655 0.0851 0.1222 1.0000 Uiso R . . . . .
H1001 H 0.3940 0.0622 0.1022 0.1224 1.0000 Uiso R . . . . .
H1021 H 0.8298 -0.1182 0.0064 0.1582 0.408(12) Uiso R . P 2 1 .
H1022 H 0.8016 -0.0167 -0.0002 0.1580 0.408(12) Uiso R . P 2 1 .
H1023 H 0.6949 -0.0753 0.0448 0.1581 0.408(12) Uiso R . P 2 1 .
H1031 H 0.8312 -0.1579 0.0348 0.1530 0.592(12) Uiso R . P 2 2 .
H1032 H 0.8055 -0.0568 -0.0004 0.1530 0.592(12) Uiso R . P 2 2 .
H1033 H 0.6915 -0.1064 0.0540 0.1533 0.592(12) Uiso R . P 2 2 .
H1041 H 0.9964 -0.1554 0.0856 0.1550 0.408(12) Uiso R . P 2 1 .
H1042 H 0.9797 -0.1132 0.1541 0.1550 0.408(12) Uiso R . P 2 1 .
H1043 H 1.0100 -0.0572 0.0738 0.1550 0.408(12) Uiso R . P 2 1 .
H1053 H 0.8836 -0.2004 0.1561 0.1750 0.592(12) Uiso R . P 2 2 .
H1052 H 0.8825 -0.1292 0.2001 0.1750 0.592(12) Uiso R . P 2 2 .
H1051 H 0.7521 -0.1591 0.1964 0.1751 0.592(12) Uiso R . P 2 2 .
H1061 H 0.7959 0.2616 0.1743 0.0585 1.0000 Uiso R . . . . .
H1073 H 0.9890 0.2214 0.2130 0.1058 1.0000 Uiso R . . . . .
H1072 H 0.9960 0.1251 0.2002 0.1066 1.0000 Uiso R . . . . .
H1071 H 0.8864 0.1608 0.2608 0.1059 1.0000 Uiso R . . . . .
H1081 H 0.9704 0.2944 0.0857 0.1148 1.0000 Uiso R . . . . .
H1082 H 0.9956 0.1974 0.0708 0.1153 1.0000 Uiso R . . . . .
H1083 H 0.8734 0.2632 0.0484 0.1152 1.0000 Uiso R . . . . .
H1091 H 0.6107 0.3186 0.1003 0.0536 1.0000 Uiso R . . . . .
H1092 H 0.4638 0.3043 0.1247 0.0529 1.0000 Uiso R . . . . .
H1101 H 0.5916 0.4032 0.1845 0.0521 1.0000 Uiso R . . . . .
H1102 H 0.4802 0.4410 0.1393 0.0525 1.0000 Uiso R . . . . .
H1121 H 0.4276 0.9043 0.5169 0.0839 1.0000 Uiso R . . . . .
H1131 H 0.4557 0.9649 0.6076 0.0968 1.0000 Uiso R . . . . .
H1141 H 0.2830 1.0302 0.6830 0.1518 1.0000 Uiso R . . . . .
H1151 H 0.0921 1.0336 0.6700 0.2002 1.0000 Uiso R . . . . .
H1011 H 0.7878 -0.1241 0.1385 0.1199 0.408(12) Uiso R . P 2 1 .
H1012 H 0.9129 -0.0671 0.0852 0.1199 0.592(12) Uiso R . P 2 2 .
H1161 H 0.0398 0.9761 0.5836 0.1140 1.0000 Uiso R . . . . .
H1171 H 0.1104 0.9054 0.4881 0.1484 1.0000 Uiso R . . . . .
H1172 H 0.2402 0.9262 0.4376 0.1484 1.0000 Uiso R . . . . .
H1173 H 0.2316 0.8365 0.4905 0.1484 1.0000 Uiso R . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          4.57(8)
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
Al1 . O2 . 1.729(2) yes
Al1 . O28 . 1.745(3) yes
Al1 . O46 . 1.710(2) yes
Al1 . C72 . 1.972(4) yes
O2 . C3 . 1.381(2) yes
C3 . C4 . 1.514(3) yes
C3 . C13 . 1.534(3) yes
C3 . C20 . 1.541(3) yes
C3 . C5 . 1.556(3) yes
C3 . C12 . 1.526(3) yes
C3 . C18 . 1.518(3) yes
C4 . F7 . 1.341(5) yes
C4 . F9 . 1.341(5) yes
C4 . F10 . 1.310(4) yes
C5 . F6 . 1.339(5) yes
C5 . F8 . 1.333(5) yes
C5 . F23 . 1.332(5) yes
F11 . C12 . 1.340(5) yes
C12 . F15 . 1.330(5) yes
C12 . F26 . 1.338(5) yes
C13 . F14 . 1.346(5) yes
C13 . F16 . 1.346(5) yes
C13 . F27 . 1.338(5) yes
F17 . C18 . 1.315(5) yes
C18 . F21 . 1.357(5) yes
C18 . F24 . 1.332(5) yes
F19 . C20 . 1.343(5) yes
C20 . F22 . 1.311(5) yes
C20 . F25 . 1.331(5) yes
O28 . C29 . 1.345(4) yes
C29 . C30 . 1.575(6) yes
C29 . C34 . 1.568(6) yes
C29 . C39 . 1.533(4) yes
C29 . C30 . 1.575(6) yes
C29 . C34 . 1.568(6) yes
C29 . C38 . 1.563(5) yes
C30 . F31 . 1.316(7) yes
C30 . F32 . 1.332(6) yes
C30 . F33 . 1.333(5) yes
C34 . F35 . 1.330(6) yes
C34 . F36 . 1.331(6) yes
C34 . F37 . 1.318(6) yes
C38 . F40 . 1.324(5) yes
C38 . F42 . 1.339(5) yes
C38 . F44 . 1.342(5) yes
C39 . F41 . 1.334(5) yes
C39 . F43 . 1.342(5) yes
C39 . F45 . 1.339(5) yes
O46 . C47 . 1.381(2) yes
C47 . C49 . 1.515(3) yes
C47 . C57 . 1.545(3) yes
C47 . C64 . 1.529(3) yes
C47 . C48 . 1.538(3) yes
C47 . C56 . 1.531(4) yes
C47 . C65 . 1.539(3) yes
C48 . F50 . 1.319(5) yes
C48 . F52 . 1.344(5) yes
C48 . F54 . 1.322(5) yes
C49 . F51 . 1.330(5) yes
C49 . F53 . 1.345(5) yes
C49 . F55 . 1.326(5) yes
C56 . F58 . 1.343(5) yes
C56 . F61 . 1.322(5) yes
C56 . F63 . 1.344(5) yes
C57 . F59 . 1.345(5) yes
C57 . F60 . 1.326(5) yes
C57 . F62 . 1.345(5) yes
C64 . F66 . 1.325(5) yes
C64 . F69 . 1.339(5) yes
C64 . F70 . 1.335(5) yes
C65 . F67 . 1.345(5) yes
C65 . F68 . 1.333(5) yes
C65 . F71 . 1.320(5) yes
C72 . C73 . 1.490(5) yes
C72 . H721 . 1.001 no
C72 . H722 . 0.985 no
C73 . N74 . 1.519(4) yes
C73 . C110 . 1.531(5) yes
C73 . H731 . 0.995 no
N74 . C75 . 1.456(4) yes
N74 . C90 . 1.306(4) yes
C75 . C76 . 1.398(4) yes
C75 . C80 . 1.399(4) yes
C76 . C77 . 1.392(4) yes
C76 . C87 . 1.524(4) yes
C77 . C78 . 1.390(5) yes
C77 . H771 . 0.945 no
C78 . C79 . 1.388(5) yes
C78 . C84 . 1.526(4) yes
C79 . C80 . 1.400(4) yes
C79 . H791 . 0.940 no
C80 . C81 . 1.519(4) yes
C81 . C82 . 1.502(6) yes
C81 . C83 . 1.541(6) yes
C81 . H811 . 0.967 no
C82 . H821 . 0.968 no
C82 . H822 . 0.970 no
C82 . H823 . 0.971 no
C83 . H833 . 0.967 no
C83 . H832 . 0.970 no
C83 . H831 . 0.970 no
C84 . C85 . 1.532(6) yes
C84 . C86 . 1.518(5) yes
C84 . H841 . 0.981 no
C85 . H853 . 0.948 no
C85 . H852 . 0.971 no
C85 . H851 . 0.955 no
C86 . H861 . 0.968 no
C86 . H862 . 0.987 no
C86 . H863 . 0.966 no
C87 . C88 . 1.523(5) yes
C87 . C89 . 1.522(5) yes
C87 . H871 . 0.986 no
C88 . H881 . 0.960 no
C88 . H882 . 0.960 no
C88 . H883 . 0.960 no
C89 . H891 . 0.959 no
C89 . H892 . 0.950 no
C89 . H893 . 0.969 no
C90 . N91 . 1.317(4) yes
C90 . H901 . 0.947 no
N91 . C92 . 1.458(4) yes
N91 . C109 . 1.471(4) yes
C92 . C93 . 1.387(6) yes
C92 . C97 . 1.389(6) yes
C93 . C94 . 1.399(5) yes
C93 . C106 . 1.528(6) yes
C94 . C95 . 1.375(7) yes
C94 . H941 . 0.948 no
C95 . C96 . 1.378(8) yes
C95 . C101 . 1.520(6) yes
C96 . C97 . 1.397(6) yes
C96 . H961 . 0.938 no
C97 . C98 . 1.523(6) yes
C98 . C99 . 1.512(7) yes
C98 . C100 . 1.524(7) yes
C98 . H981 . 0.978 no
C99 . H991 . 0.972 no
C99 . H992 . 0.971 no
C99 . H993 . 0.967 no
C100 . H1003 . 0.976 no
C100 . H1002 . 0.973 no
C100 . H1001 . 0.971 no
C101 . C102 . 1.508(7) yes
C101 . C104 . 1.488(7) yes
C101 . H1011 . 0.950 no
C101 . C103 . 1.498(7) yes
C101 . C105 . 1.497(7) yes
C101 . H1012 . 0.950 no
C102 . H1021 . 0.973 no
C102 . H1022 . 0.969 no
C102 . H1023 . 0.972 no
C103 . H1031 . 0.971 no
C103 . H1032 . 0.982 no
C103 . H1033 . 0.978 no
C104 . H1041 . 0.957 no
C104 . H1042 . 0.961 no
C104 . H1043 . 0.956 no
C105 . H1053 . 0.956 no
C105 . H1052 . 0.961 no
C105 . H1051 . 0.956 no
C106 . C107 . 1.519(7) yes
C106 . C108 . 1.514(7) yes
C106 . H1061 . 0.982 no
C107 . H1073 . 0.973 no
C107 . H1072 . 0.973 no
C107 . H1071 . 0.971 no
C108 . H1081 . 0.969 no
C108 . H1082 . 0.970 no
C108 . H1083 . 0.968 no
C109 . C110 . 1.511(5) yes
C109 . H1091 . 0.979 no
C109 . H1092 . 0.970 no
C110 . H1101 . 0.983 no
C110 . H1102 . 0.964 no
C111 . C112 . 1.416(9) yes
C111 . C116 . 1.452(12) yes
C111 . C117 . 1.385(11) yes
C112 . C113 . 1.358(9) yes
C112 . H1121 . 0.929 no
C113 . C114 . 1.357(11) yes
C113 . H1131 . 0.958 no
C114 . C115 . 1.249(14) yes
C114 . H1141 . 0.951 no
C115 . C116 . 1.358(14) yes
C115 . H1151 . 0.931 no
C116 . H1161 . 0.950 no
C117 . H1171 . 0.950 no
C117 . H1172 . 0.950 no
C117 . H1173 . 0.950 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
O2 . Al1 . O28 . 107.01(14) yes
O2 . Al1 . O46 . 111.95(11) yes
O28 . Al1 . O46 . 106.60(12) yes
O2 . Al1 . C72 . 109.21(14) yes
O28 . Al1 . C72 . 112.86(16) yes
O46 . Al1 . C72 . 109.22(15) yes
Al1 . O2 . C3 . 152.54(12) yes
O2 . C3 . C4 . 108.44(5) yes
O2 . C3 . C13 . 108.36(5) yes
C4 . C3 . C13 . 110.50(5) yes
O2 . C3 . C20 . 108.49(5) yes
C4 . C3 . C20 . 110.54(5) yes
C13 . C3 . C20 . 110.44(5) yes
O2 . C3 . C5 . 108.54(5) yes
O2 . C3 . C12 . 108.47(5) yes
C5 . C3 . C12 . 110.38(5) yes
O2 . C3 . C18 . 108.47(5) yes
C5 . C3 . C18 . 110.41(5) yes
C12 . C3 . C18 . 110.50(5) yes
C3 . C4 . F7 . 111.31(5) yes
C3 . C4 . F9 . 111.25(5) yes
F7 . C4 . F9 . 107.64(5) yes
C3 . C4 . F10 . 111.19(5) yes
F7 . C4 . F10 . 107.63(5) yes
F9 . C4 . F10 . 107.64(5) yes
C3 . C5 . F6 . 111.26(5) yes
C3 . C5 . F8 . 111.30(5) yes
F6 . C5 . F8 . 107.59(6) yes
C3 . C5 . F23 . 111.27(5) yes
F6 . C5 . F23 . 107.59(6) yes
F8 . C5 . F23 . 107.64(5) yes
C3 . C12 . F11 . 111.24(5) yes
C3 . C12 . F15 . 111.26(5) yes
F11 . C12 . F15 . 107.65(6) yes
C3 . C12 . F26 . 111.27(5) yes
F11 . C12 . F26 . 107.60(6) yes
F15 . C12 . F26 . 107.63(6) yes
C3 . C13 . F14 . 111.25(5) yes
C3 . C13 . F16 . 111.25(5) yes
F14 . C13 . F16 . 107.62(5) yes
C3 . C13 . F27 . 111.27(5) yes
F14 . C13 . F27 . 107.63(5) yes
F16 . C13 . F27 . 107.63(5) yes
C3 . C18 . F17 . 111.23(5) yes
C3 . C18 . F21 . 111.25(5) yes
F17 . C18 . F21 . 107.67(6) yes
C3 . C18 . F24 . 111.26(5) yes
F17 . C18 . F24 . 107.61(5) yes
F21 . C18 . F24 . 107.62(6) yes
C3 . C20 . F19 . 111.25(5) yes
C3 . C20 . F22 . 111.28(5) yes
F19 . C20 . F22 . 107.64(5) yes
C3 . C20 . F25 . 111.27(5) yes
F19 . C20 . F25 . 107.62(5) yes
F22 . C20 . F25 . 107.59(5) yes
Al1 . O28 . C29 . 148.0(2) yes
O28 . C29 . C30 . 106.1(3) yes
O28 . C29 . C34 . 109.9(3) yes
C30 . C29 . C34 . 108.1(3) yes
O28 . C29 . C39 . 112.4(3) yes
C30 . C29 . C39 . 105.0(3) yes
C34 . C29 . C39 . 114.7(3) yes
O28 . C29 . C30 . 106.1(3) yes
O28 . C29 . C34 . 109.9(3) yes
C30 . C29 . C34 . 108.1(3) yes
O28 . C29 . C38 . 111.2(3) yes
C30 . C29 . C38 . 118.5(3) yes
C34 . C29 . C38 . 102.9(3) yes
C29 . C30 . F31 . 111.8(4) yes
C29 . C30 . F32 . 110.2(4) yes
F31 . C30 . F32 . 107.7(5) yes
C29 . C30 . F33 . 111.0(4) yes
F31 . C30 . F33 . 108.6(4) yes
F32 . C30 . F33 . 107.2(4) yes
C29 . C34 . F35 . 112.6(4) yes
C29 . C34 . F36 . 110.4(4) yes
F35 . C34 . F36 . 108.2(4) yes
C29 . C34 . F37 . 109.9(4) yes
F35 . C34 . F37 . 108.5(4) yes
F36 . C34 . F37 . 107.1(4) yes
C29 . C38 . F40 . 111.24(5) yes
C29 . C38 . F42 . 111.29(5) yes
F40 . C38 . F42 . 107.62(6) yes
C29 . C38 . F44 . 111.28(5) yes
F40 . C38 . F44 . 107.61(6) yes
F42 . C38 . F44 . 107.61(6) yes
C29 . C39 . F41 . 111.26(5) yes
C29 . C39 . F43 . 111.28(5) yes
F41 . C39 . F43 . 107.61(5) yes
C29 . C39 . F45 . 111.23(5) yes
F41 . C39 . F45 . 107.63(5) yes
F43 . C39 . F45 . 107.64(5) yes
Al1 . O46 . C47 . 155.25(11) yes
O46 . C47 . C49 . 108.37(5) yes
O46 . C47 . C57 . 108.41(5) yes
C49 . C47 . C57 . 110.50(5) yes
O46 . C47 . C64 . 108.53(5) yes
C49 . C47 . C64 . 110.53(5) yes
C57 . C47 . C64 . 110.43(5) yes
O46 . C47 . C48 . 108.34(5) yes
O46 . C47 . C56 . 108.47(5) yes
C48 . C47 . C56 . 110.51(5) yes
O46 . C47 . C65 . 108.54(5) yes
C48 . C47 . C65 . 110.41(5) yes
C56 . C47 . C65 . 110.50(5) yes
C47 . C48 . F50 . 111.24(5) yes
C47 . C48 . F52 . 111.32(5) yes
F50 . C48 . F52 . 107.60(5) yes
C47 . C48 . F54 . 111.24(5) yes
F50 . C48 . F54 . 107.60(5) yes
F52 . C48 . F54 . 107.66(5) yes
C47 . C49 . F51 . 111.24(5) yes
C47 . C49 . F53 . 111.33(5) yes
F51 . C49 . F53 . 107.63(5) yes
C47 . C49 . F55 . 111.18(5) yes
F51 . C49 . F55 . 107.62(5) yes
F53 . C49 . F55 . 107.66(5) yes
C47 . C56 . F58 . 111.30(5) yes
C47 . C56 . F61 . 111.24(5) yes
F58 . C56 . F61 . 107.60(5) yes
C47 . C56 . F63 . 111.24(5) yes
F58 . C56 . F63 . 107.65(6) yes
F61 . C56 . F63 . 107.63(6) yes
C47 . C57 . F59 . 111.32(5) yes
C47 . C57 . F60 . 111.24(5) yes
F59 . C57 . F60 . 107.62(5) yes
C47 . C57 . F62 . 111.24(5) yes
F59 . C57 . F62 . 107.61(5) yes
F60 . C57 . F62 . 107.62(5) yes
C47 . C64 . F66 . 111.25(5) yes
C47 . C64 . F69 . 111.26(5) yes
F66 . C64 . F69 . 107.61(5) yes
C47 . C64 . F70 . 111.26(5) yes
F66 . C64 . F70 . 107.65(5) yes
F69 . C64 . F70 . 107.61(5) yes
C47 . C65 . F67 . 111.25(5) yes
C47 . C65 . F68 . 111.25(5) yes
F67 . C65 . F68 . 107.61(6) yes
C47 . C65 . F71 . 111.30(5) yes
F67 . C65 . F71 . 107.63(5) yes
F68 . C65 . F71 . 107.61(5) yes
Al1 . C72 . C73 . 116.5(2) yes
Al1 . C72 . H721 . 109.8 no
C73 . C72 . H721 . 107.3 no
Al1 . C72 . H722 . 106.6 no
C73 . C72 . H722 . 107.7 no
H721 . C72 . H722 . 108.7 no
C72 . C73 . N74 . 113.9(3) yes
C72 . C73 . C110 . 115.1(3) yes
N74 . C73 . C110 . 105.7(3) yes
C72 . C73 . H731 . 104.3 no
N74 . C73 . H731 . 109.3 no
C110 . C73 . H731 . 108.4 no
C73 . N74 . C75 . 121.9(2) yes
C73 . N74 . C90 . 120.5(3) yes
C75 . N74 . C90 . 117.3(3) yes
N74 . C75 . C76 . 118.5(3) yes
N74 . C75 . C80 . 118.9(3) yes
C76 . C75 . C80 . 122.6(3) yes
C75 . C76 . C77 . 117.3(3) yes
C75 . C76 . C87 . 122.2(3) yes
C77 . C76 . C87 . 120.5(3) yes
C76 . C77 . C78 . 122.3(3) yes
C76 . C77 . H771 . 119.2 no
C78 . C77 . H771 . 118.6 no
C77 . C78 . C79 . 118.6(3) yes
C77 . C78 . C84 . 121.8(3) yes
C79 . C78 . C84 . 119.6(3) yes
C78 . C79 . C80 . 121.7(3) yes
C78 . C79 . H791 . 118.9 no
C80 . C79 . H791 . 119.3 no
C79 . C80 . C75 . 117.5(3) yes
C79 . C80 . C81 . 119.8(3) yes
C75 . C80 . C81 . 122.7(3) yes
C80 . C81 . C82 . 113.0(3) yes
C80 . C81 . C83 . 110.3(3) yes
C82 . C81 . C83 . 110.1(5) yes
C80 . C81 . H811 . 108.4 no
C82 . C81 . H811 . 110.0 no
C83 . C81 . H811 . 104.7 no
C81 . C82 . H821 . 107.6 no
C81 . C82 . H822 . 109.7 no
H821 . C82 . H822 . 111.2 no
C81 . C82 . H823 . 106.0 no
H821 . C82 . H823 . 110.3 no
H822 . C82 . H823 . 111.7 no
C81 . C83 . H833 . 108.1 no
C81 . C83 . H832 . 105.4 no
H833 . C83 . H832 . 108.7 no
C81 . C83 . H831 . 109.8 no
H833 . C83 . H831 . 111.6 no
H832 . C83 . H831 . 113.0 no
C78 . C84 . C85 . 110.7(3) yes
C78 . C84 . C86 . 111.2(3) yes
C85 . C84 . C86 . 110.6(3) yes
C78 . C84 . H841 . 106.7 no
C85 . C84 . H841 . 108.4 no
C86 . C84 . H841 . 109.2 no
C84 . C85 . H853 . 108.2 no
C84 . C85 . H852 . 111.4 no
H853 . C85 . H852 . 109.6 no
C84 . C85 . H851 . 108.6 no
H853 . C85 . H851 . 108.3 no
H852 . C85 . H851 . 110.6 no
C84 . C86 . H861 . 109.2 no
C84 . C86 . H862 . 111.2 no
H861 . C86 . H862 . 109.9 no
C84 . C86 . H863 . 110.1 no
H861 . C86 . H863 . 107.7 no
H862 . C86 . H863 . 108.6 no
C76 . C87 . C88 . 110.3(3) yes
C76 . C87 . C89 . 111.7(3) yes
C88 . C87 . C89 . 111.3(3) yes
C76 . C87 . H871 . 107.8 no
C88 . C87 . H871 . 107.6 no
C89 . C87 . H871 . 107.9 no
C87 . C88 . H881 . 107.8 no
C87 . C88 . H882 . 109.8 no
H881 . C88 . H882 . 107.5 no
C87 . C88 . H883 . 113.3 no
H881 . C88 . H883 . 109.4 no
H882 . C88 . H883 . 109.0 no
C87 . C89 . H891 . 108.3 no
C87 . C89 . H892 . 110.8 no
H891 . C89 . H892 . 109.4 no
C87 . C89 . H893 . 110.0 no
H891 . C89 . H893 . 109.1 no
H892 . C89 . H893 . 109.1 no
N74 . C90 . N91 . 124.6(3) yes
N74 . C90 . H901 . 118.6 no
N91 . C90 . H901 . 116.8 no
C90 . N91 . C92 . 119.2(3) yes
C90 . N91 . C109 . 121.7(3) yes
C92 . N91 . C109 . 119.0(3) yes
N91 . C92 . C93 . 118.5(3) yes
N91 . C92 . C97 . 118.7(3) yes
C93 . C92 . C97 . 122.8(3) yes
C92 . C93 . C94 . 116.8(4) yes
C92 . C93 . C106 . 123.5(3) yes
C94 . C93 . C106 . 119.7(4) yes
C93 . C94 . C95 . 122.5(4) yes
C93 . C94 . H941 . 118.6 no
C95 . C94 . H941 . 118.9 no
C94 . C95 . C96 . 118.5(4) yes
C94 . C95 . C101 . 122.1(5) yes
C96 . C95 . C101 . 119.3(5) yes
C95 . C96 . C97 . 121.9(4) yes
C95 . C96 . H961 . 119.9 no
C97 . C96 . H961 . 118.2 no
C96 . C97 . C92 . 117.4(4) yes
C96 . C97 . C98 . 119.0(4) yes
C92 . C97 . C98 . 123.5(4) yes
C97 . C98 . C99 . 112.9(4) yes
C97 . C98 . C100 . 110.8(4) yes
C99 . C98 . C100 . 110.0(5) yes
C97 . C98 . H981 . 107.1 no
C99 . C98 . H981 . 107.2 no
C100 . C98 . H981 . 108.6 no
C98 . C99 . H991 . 110.9 no
C98 . C99 . H992 . 108.3 no
H991 . C99 . H992 . 108.8 no
C98 . C99 . H993 . 108.4 no
H991 . C99 . H993 . 109.7 no
H992 . C99 . H993 . 110.7 no
C98 . C100 . H1003 . 108.3 no
C98 . C100 . H1002 . 110.6 no
H1003 . C100 . H1002 . 110.6 no
C98 . C100 . H1001 . 107.1 no
H1003 . C100 . H1001 . 110.0 no
H1002 . C100 . H1001 . 110.2 no
C95 . C101 . C102 . 103.6(8) yes
C95 . C101 . C104 . 118.2(7) yes
C102 . C101 . C104 . 116.27(7) yes
C95 . C101 . H1011 . 106.6 no
C102 . C101 . H1011 . 107.7 no
C104 . C101 . H1011 . 103.8 no
C95 . C101 . C103 . 117.3(7) yes
C95 . C101 . C105 . 109.3(6) yes
C103 . C101 . C105 . 116.27(7) yes
C95 . C101 . H1012 . 102.4 no
C103 . C101 . H1012 . 105.9 no
C105 . C101 . H1012 . 103.7 no
C101 . C102 . H1021 . 114.0 no
C101 . C102 . H1022 . 110.4 no
H1021 . C102 . H1022 . 108.7 no
C101 . C102 . H1023 . 105.0 no
H1021 . C102 . H1023 . 109.4 no
H1022 . C102 . H1023 . 109.2 no
C101 . C103 . H1031 . 108.6 no
C101 . C103 . H1032 . 105.8 no
H1031 . C103 . H1032 . 109.8 no
C101 . C103 . H1033 . 112.3 no
H1031 . C103 . H1033 . 109.4 no
H1032 . C103 . H1033 . 110.8 no
C101 . C104 . H1041 . 109.4 no
C101 . C104 . H1042 . 109.3 no
H1041 . C104 . H1042 . 110.2 no
C101 . C104 . H1043 . 107.5 no
H1041 . C104 . H1043 . 109.5 no
H1042 . C104 . H1043 . 110.9 no
C101 . C105 . H1053 . 109.2 no
C101 . C105 . H1052 . 107.5 no
H1053 . C105 . H1052 . 109.6 no
C101 . C105 . H1051 . 109.1 no
H1053 . C105 . H1051 . 109.8 no
H1052 . C105 . H1051 . 111.6 no
C93 . C106 . C107 . 111.6(4) yes
C93 . C106 . C108 . 111.8(4) yes
C107 . C106 . C108 . 110.2(4) yes
C93 . C106 . H1061 . 108.8 no
C107 . C106 . H1061 . 105.6 no
C108 . C106 . H1061 . 108.6 no
C106 . C107 . H1073 . 108.5 no
C106 . C107 . H1072 . 110.1 no
H1073 . C107 . H1072 . 110.9 no
C106 . C107 . H1071 . 108.8 no
H1073 . C107 . H1071 . 109.1 no
H1072 . C107 . H1071 . 109.4 no
C106 . C108 . H1081 . 108.5 no
C106 . C108 . H1082 . 106.3 no
H1081 . C108 . H1082 . 112.1 no
C106 . C108 . H1083 . 107.0 no
H1081 . C108 . H1083 . 111.0 no
H1082 . C108 . H1083 . 111.7 no
N91 . C109 . C110 . 109.7(3) yes
N91 . C109 . H1091 . 109.2 no
C110 . C109 . H1091 . 108.7 no
N91 . C109 . H1092 . 109.4 no
C110 . C109 . H1092 . 110.7 no
H1091 . C109 . H1092 . 109.1 no
C73 . C110 . C109 . 111.0(3) yes
C73 . C110 . H1101 . 108.1 no
C109 . C110 . H1101 . 108.9 no
C73 . C110 . H1102 . 110.8 no
C109 . C110 . H1102 . 108.8 no
H1101 . C110 . H1102 . 109.2 no
C112 . C111 . C116 . 117.2(7) yes
C112 . C111 . C117 . 122.3(9) yes
C116 . C111 . C117 . 120.5(9) yes
C111 . C112 . C113 . 115.8(7) yes
C111 . C112 . H1121 . 122.5 no
C113 . C112 . H1121 . 121.7 no
C112 . C113 . C114 . 124.8(8) yes
C112 . C113 . H1131 . 116.7 no
C114 . C113 . H1131 . 118.4 no
C113 . C114 . C115 . 120.1(11) yes
C113 . C114 . H1141 . 123.1 no
C115 . C114 . H1141 . 116.8 no
C114 . C115 . C116 . 123.0(11) yes
C114 . C115 . H1151 . 118.3 no
C116 . C115 . H1151 . 118.7 no
C111 . C116 . C115 . 119.1(7) yes
C111 . C116 . H1161 . 120.4 no
C115 . C116 . H1161 . 120.5 no
C111 . C117 . H1171 . 108.5 no
C111 . C117 . H1172 . 108.9 no
H1171 . C117 . H1172 . 109.5 no
C111 . C117 . H1173 . 111.1 no
H1171 . C117 . H1173 . 109.5 no
H1172 . C117 . H1173 . 109.5 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
C105 . H1011 . C102 . 144.8(10) 0.876 2.013 2.775(7) yes
C105 . H1011 . C103 . 143.0(11) 0.876 1.788 2.543(7) yes
C104 . H1012 . C94 . 120.1(11) 0.828 2.476 2.978(7) yes
C104 . H1012 . C95 . 131.3(12) 0.828 1.958 2.581(7) yes
C104 . H1012 . C102 . 134.3(12) 0.828 1.897 2.545(7) yes
C104 . H1012 . C103 . 121.2(11) 0.828 1.981 2.512(7) yes


_iucr_refine_instructions_details_constraints 
;
#
# Punched on 13/10/14 at 15:41:42
#
#LIST     12                                                                    
BLOCK SCALE X'S, U'S 
EQUIV PART(1001,OCC) PART(1002,OCC) 
WEIGHT -1 PART(1002,OCC) 
EQUIV PART(2001,OCC) PART(2002,OCC) 
WEIGHT -1 PART(2002,OCC) 
RIDE C   (  72,X'S) H   ( 721,X'S) H   ( 722,X'S) 
RIDE C   (  73,X'S) H   ( 731,X'S) 
RIDE C   (  77,X'S) H   ( 771,X'S) 
RIDE C   (  79,X'S) H   ( 791,X'S) 
RIDE C   (  81,X'S) H   ( 811,X'S) 
RIDE C   (  82,X'S) H   ( 821,X'S) H   ( 822,X'S) H   ( 823,X'S) 
RIDE C   (  83,X'S) H   ( 833,X'S) H   ( 832,X'S) H   ( 831,X'S) 
RIDE C   (  84,X'S) H   ( 841,X'S) 
RIDE C   (  85,X'S) H   ( 853,X'S) H   ( 852,X'S) H   ( 851,X'S) 
RIDE C   (  86,X'S) H   ( 861,X'S) H   ( 862,X'S) H   ( 863,X'S) 
RIDE C   (  87,X'S) H   ( 871,X'S) 
RIDE C   (  88,X'S) H   ( 881,X'S) H   ( 882,X'S) H   ( 883,X'S) 
RIDE C   (  89,X'S) H   ( 891,X'S) H   ( 892,X'S) H   ( 893,X'S) 
RIDE C   (  90,X'S) H   ( 901,X'S) 
RIDE C   (  94,X'S) H   ( 941,X'S) 
RIDE C   (  96,X'S) H   ( 961,X'S) 
RIDE C   (  98,X'S) H   ( 981,X'S) 
RIDE C   (  99,X'S) H   ( 991,X'S) H   ( 992,X'S) H   ( 993,X'S) 
RIDE C   ( 100,X'S) H   (1003,X'S) H   (1002,X'S) H   (1001,X'S) 
RIDE C   ( 101,X'S) H   (1011,X'S) H   (1012,X'S) 
RIDE C   ( 102,X'S) H   (1021,X'S) H   (1022,X'S) H   (1023,X'S) 
RIDE C   ( 103,X'S) H   (1031,X'S) H   (1032,X'S) H   (1033,X'S) 
RIDE C   ( 104,X'S) H   (1041,X'S) H   (1042,X'S) H   (1043,X'S) 
RIDE C   ( 105,X'S) H   (1053,X'S) H   (1052,X'S) H   (1051,X'S) 
RIDE C   ( 106,X'S) H   (1061,X'S) 
RIDE C   ( 107,X'S) H   (1073,X'S) H   (1072,X'S) H   (1071,X'S) 
RIDE C   ( 108,X'S) H   (1081,X'S) H   (1082,X'S) H   (1083,X'S) 
RIDE C   ( 109,X'S) H   (1091,X'S) H   (1092,X'S) 
RIDE C   ( 110,X'S) H   (1101,X'S) H   (1102,X'S) 
RIDE C   ( 112,X'S) H   (1121,X'S) 
RIDE C   ( 113,X'S) H   (1131,X'S) 
RIDE C   ( 114,X'S) H   (1141,X'S) 
RIDE C   ( 115,X'S) H   (1151,X'S) 
RIDE C   ( 116,X'S) H   (1161,X'S) 
RIDE C   ( 117,X'S) H   (1171,X'S) H   (1172,X'S) H   (1173,X'S) 
END                                                                             
;


_iucr_refine_instructions_details_restraints 
;
#
# Punched on 13/10/14 at 15:41:42
#
#LIST     16                                                                    
REM 
REM AL(C(CF3)3) DISORDER 
REM 
SAME  O(2)  C(3)  C(13)  C(20)  C(4) AND 
CONT  O(2)  C(3)  C(20)  C(4)  C(13) AND 
CONT  O(2)  C(3)  C(4)  C(13)  C(20) AND 
CONT  O(2)  C(3)  C(12)  C(18)  C(5) AND 
CONT  O(2)  C(3)  C(18)  C(5)  C(12) AND 
CONT  O(2)  C(3)  C(5)  C(12)  C(18) AND 
CONT  O(46)  C(47)  C(57)  C(64)  C(49) AND 
CONT  O(46)  C(47)  C(64)  C(49)  C(57) AND 
CONT  O(46)  C(47)  C(49)  C(57)  C(64) AND 
CONT  O(46)  C(47)  C(56)  C(65)  C(48) AND 
CONT  O(46)  C(47)  C(65)  C(48)  C(56) AND 
CONT  O(46)  C(47)  C(48)  C(56)  C(65) 
SIMU 0.01 O(2)  C(3)  C(13)  C(20)  C(4) AND 
CONT  O(2)  C(3)  C(20)  C(4)  C(13) AND 
CONT  O(2)  C(3)  C(4)  C(13)  C(20) AND 
CONT  O(2)  C(3)  C(12)  C(18)  C(5) AND 
CONT  O(2)  C(3)  C(18)  C(5)  C(12) AND 
CONT  O(2)  C(3)  C(5)  C(12)  C(18) AND 
CONT  O(46)  C(47)  C(57)  C(64)  C(49) AND 
CONT  O(46)  C(47)  C(64)  C(49)  C(57) AND 
CONT  O(46)  C(47)  C(49)  C(57)  C(64) AND 
CONT  O(46)  C(47)  C(56)  C(65)  C(48) AND 
CONT  O(46)  C(47)  C(65)  C(48)  C(56) AND 
CONT  O(46)  C(47)  C(48)  C(56)  C(65) 
DELU 0.01 O(2)  C(3)  C(13)  C(20)  C(4) AND 
CONT  O(2)  C(3)  C(20)  C(4)  C(13) AND 
CONT  O(2)  C(3)  C(4)  C(13)  C(20) AND 
CONT  O(2)  C(3)  C(12)  C(18)  C(5) AND 
CONT  O(2)  C(3)  C(18)  C(5)  C(12) AND 
CONT  O(2)  C(3)  C(5)  C(12)  C(18) AND 
CONT  O(46)  C(47)  C(57)  C(64)  C(49) AND 
CONT  O(46)  C(47)  C(64)  C(49)  C(57) AND 
CONT  O(46)  C(47)  C(49)  C(57)  C(64) AND 
CONT  O(46)  C(47)  C(56)  C(65)  C(48) AND 
CONT  O(46)  C(47)  C(65)  C(48)  C(56) AND 
CONT  O(46)  C(47)  C(48)  C(56)  C(65) 
SAME  C(3)  C(4)  F(10)  F(7)  F(9) AND 
CONT  C(3)  C(4)  F(7)  F(9)  F(10) AND 
CONT  C(3)  C(4)  F(9)  F(10)  F(7) AND 
CONT  C(3)  C(20)  F(19)  F(25)  F(22) AND 
CONT  C(3)  C(20)  F(25)  F(22)  F(19) AND 
CONT  C(3)  C(20)  F(22)  F(19)  F(25) AND 
CONT  C(3)  C(13)  F(14)  F(16)  F(27) AND 
CONT  C(3)  C(13)  F(16)  F(27)  F(14) AND 
CONT  C(3)  C(13)  F(27)  F(14)  F(16) AND 
CONT  C(3)  C(5)  F(8)  F(6)  F(23) AND 
CONT  C(3)  C(5)  F(6)  F(23)  F(8) AND 
CONT  C(3)  C(5)  F(23)  F(8)  F(6) AND 
CONT  C(3)  C(12)  F(11)  F(15)  F(26) AND 
CONT  C(3)  C(12)  F(15)  F(26)  F(11) AND 
CONT  C(3)  C(12)  F(26)  F(11)  F(15) AND 
CONT  C(3)  C(18)  F(17)  F(21)  F(24) AND 
CONT  C(3)  C(18)  F(21)  F(24)  F(17) AND 
CONT  C(3)  C(18)  F(24)  F(17)  F(21) AND 
CONT  C(47)  C(64)  F(69)  F(70)  F(66) AND 
CONT  C(47)  C(64)  F(70)  F(66)  F(69) AND 
CONT  C(47)  C(64)  F(66)  F(69)  F(70) AND 
CONT  C(47)  C(65)  F(68)  F(71)  F(67) AND 
CONT  C(47)  C(65)  F(71)  F(67)  F(68) AND 
CONT  C(47)  C(65)  F(67)  F(68)  F(71) AND 
CONT  C(47)  C(57)  F(60)  F(62)  F(59) AND 
CONT  C(47)  C(57)  F(62)  F(59)  F(60) AND 
CONT  C(47)  C(57)  F(59)  F(60)  F(62) AND 
CONT  C(47)  C(56)  F(61)  F(63)  F(58) AND 
CONT  C(47)  C(56)  F(63)  F(58)  F(61) AND 
CONT  C(47)  C(56)  F(58)  F(61)  F(63) AND 
CONT  C(47)  C(49)  F(55)  F(53)  F(51) AND 
CONT  C(47)  C(49)  F(53)  F(51)  F(55) AND 
CONT  C(47)  C(49)  F(51)  F(55)  F(53) AND 
CONT  C(47)  C(48)  F(54)  F(52)  F(50) AND 
CONT  C(47)  C(48)  F(52)  F(50)  F(54) AND 
CONT  C(47)  C(48)  F(50)  F(54)  F(52) AND 
CONT  C(29)  C(39)  F(43)  F(41)  F(45) AND 
CONT  C(29)  C(39)  F(41)  F(45)  F(43) AND 
CONT  C(29)  C(39)  F(45)  F(43)  F(41) AND 
CONT  C(29)  C(38)  F(42)  F(40)  F(44) AND 
CONT  C(29)  C(38)  F(40)  F(44)  F(42) AND 
CONT  C(29)  C(38)  F(44)  F(42)  F(40) 
SIMU 0.01 C(3)  C(4)  F(10)  F(7)  F(9) AND 
CONT  C(3)  C(4)  F(7)  F(9)  F(10) AND 
CONT  C(3)  C(4)  F(9)  F(10)  F(7) AND 
CONT  C(3)  C(20)  F(19)  F(25)  F(22) AND 
CONT  C(3)  C(20)  F(25)  F(22)  F(19) AND 
CONT  C(3)  C(20)  F(22)  F(19)  F(25) AND 
CONT  C(3)  C(13)  F(14)  F(16)  F(27) AND 
CONT  C(3)  C(13)  F(16)  F(27)  F(14) AND 
CONT  C(3)  C(13)  F(27)  F(14)  F(16) AND 
CONT  C(3)  C(5)  F(8)  F(6)  F(23) AND 
CONT  C(3)  C(5)  F(6)  F(23)  F(8) AND 
CONT  C(3)  C(5)  F(23)  F(8)  F(6) AND 
CONT  C(3)  C(12)  F(11)  F(15)  F(26) AND 
CONT  C(3)  C(12)  F(15)  F(26)  F(11) AND 
CONT  C(3)  C(12)  F(26)  F(11)  F(15) AND 
CONT  C(3)  C(18)  F(17)  F(21)  F(24) AND 
CONT  C(3)  C(18)  F(21)  F(24)  F(17) AND 
CONT  C(3)  C(18)  F(24)  F(17)  F(21) AND 
CONT  C(47)  C(64)  F(69)  F(70)  F(66) AND 
CONT  C(47)  C(64)  F(70)  F(66)  F(69) AND 
CONT  C(47)  C(64)  F(66)  F(69)  F(70) AND 
CONT  C(47)  C(65)  F(68)  F(71)  F(67) AND 
CONT  C(47)  C(65)  F(71)  F(67)  F(68) AND 
CONT  C(47)  C(65)  F(67)  F(68)  F(71) AND 
CONT  C(47)  C(57)  F(60)  F(62)  F(59) AND 
CONT  C(47)  C(57)  F(62)  F(59)  F(60) AND 
CONT  C(47)  C(57)  F(59)  F(60)  F(62) AND 
CONT  C(47)  C(56)  F(61)  F(63)  F(58) AND 
CONT  C(47)  C(56)  F(63)  F(58)  F(61) AND 
CONT  C(47)  C(56)  F(58)  F(61)  F(63) AND 
CONT  C(47)  C(49)  F(55)  F(53)  F(51) AND 
CONT  C(47)  C(49)  F(53)  F(51)  F(55) AND 
CONT  C(47)  C(49)  F(51)  F(55)  F(53) AND 
CONT  C(47)  C(48)  F(54)  F(52)  F(50) AND 
CONT  C(47)  C(48)  F(52)  F(50)  F(54) AND 
CONT  C(47)  C(48)  F(50)  F(54)  F(52) AND 
CONT  C(29)  C(39)  F(43)  F(41)  F(45) AND 
CONT  C(29)  C(39)  F(41)  F(45)  F(43) AND 
CONT  C(29)  C(39)  F(45)  F(43)  F(41) AND 
CONT  C(29)  C(38)  F(42)  F(40)  F(44) AND 
CONT  C(29)  C(38)  F(40)  F(44)  F(42) AND 
CONT  C(29)  C(38)  F(44)  F(42)  F(40) 
DELU 0.01 C(3)  C(4)  F(10)  F(7)  F(9) AND 
CONT  C(3)  C(4)  F(7)  F(9)  F(10) AND 
CONT  C(3)  C(4)  F(9)  F(10)  F(7) AND 
CONT  C(3)  C(20)  F(19)  F(25)  F(22) AND 
CONT  C(3)  C(20)  F(25)  F(22)  F(19) AND 
CONT  C(3)  C(20)  F(22)  F(19)  F(25) AND 
CONT  C(3)  C(13)  F(14)  F(16)  F(27) AND 
CONT  C(3)  C(13)  F(16)  F(27)  F(14) AND 
CONT  C(3)  C(13)  F(27)  F(14)  F(16) AND 
CONT  C(3)  C(5)  F(8)  F(6)  F(23) AND 
CONT  C(3)  C(5)  F(6)  F(23)  F(8) AND 
CONT  C(3)  C(5)  F(23)  F(8)  F(6) AND 
CONT  C(3)  C(12)  F(11)  F(15)  F(26) AND 
CONT  C(3)  C(12)  F(15)  F(26)  F(11) AND 
CONT  C(3)  C(12)  F(26)  F(11)  F(15) AND 
CONT  C(3)  C(18)  F(17)  F(21)  F(24) AND 
CONT  C(3)  C(18)  F(21)  F(24)  F(17) AND 
CONT  C(3)  C(18)  F(24)  F(17)  F(21) AND 
CONT  C(47)  C(64)  F(69)  F(70)  F(66) AND 
CONT  C(47)  C(64)  F(70)  F(66)  F(69) AND 
CONT  C(47)  C(64)  F(66)  F(69)  F(70) AND 
CONT  C(47)  C(65)  F(68)  F(71)  F(67) AND 
CONT  C(47)  C(65)  F(71)  F(67)  F(68) AND 
CONT  C(47)  C(65)  F(67)  F(68)  F(71) AND 
CONT  C(47)  C(57)  F(60)  F(62)  F(59) AND 
CONT  C(47)  C(57)  F(62)  F(59)  F(60) AND 
CONT  C(47)  C(57)  F(59)  F(60)  F(62) AND 
CONT  C(47)  C(56)  F(61)  F(63)  F(58) AND 
CONT  C(47)  C(56)  F(63)  F(58)  F(61) AND 
CONT  C(47)  C(56)  F(58)  F(61)  F(63) AND 
CONT  C(47)  C(49)  F(55)  F(53)  F(51) AND 
CONT  C(47)  C(49)  F(53)  F(51)  F(55) AND 
CONT  C(47)  C(49)  F(51)  F(55)  F(53) AND 
CONT  C(47)  C(48)  F(54)  F(52)  F(50) AND 
CONT  C(47)  C(48)  F(52)  F(50)  F(54) AND 
CONT  C(47)  C(48)  F(50)  F(54)  F(52) AND 
CONT  C(29)  C(39)  F(43)  F(41)  F(45) AND 
CONT  C(29)  C(39)  F(41)  F(45)  F(43) AND 
CONT  C(29)  C(39)  F(45)  F(43)  F(41) AND 
CONT  C(29)  C(38)  F(42)  F(40)  F(44) AND 
CONT  C(29)  C(38)  F(40)  F(44)  F(42) AND 
CONT  C(29)  C(38)  F(44)  F(42)  F(40) 
REM 
REM TRIPP DISORDER 
REM 
SAME  C(101)  C(102)  C(104) AND 
CONT  C(101)  C(104)  C(102) AND 
CONT  C(101)  C(103)  C(105) AND 
CONT  C(101)  C(105)  C(103) 
DELU 0.01 C(95)   C(101)  C(102)  C(104) AND 
CONT  C(95)   C(101)  C(104)  C(102) AND 
CONT  C(95)   C(101)  C(103)  C(105) AND 
CONT  C(95)   C(101)  C(105)  C(103) 
SIMU 0.01 C(95)   C(101)  C(102)  C(104) AND 
CONT  C(95)   C(101)  C(104)  C(102) AND 
CONT  C(95)   C(101)  C(103)  C(105) AND 
CONT  C(95)   C(101)  C(105)  C(103) 
END                                                                             
;
####################################################################### 
# 
# 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_053apjh17_a
_database_code_depnum_ccdc_archive 'CCDC 1838456'
_audit_update_record             
;
2018-04-19 deposited with the CCDC.
2018-05-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C26 H36 Au B Cl N2, C36 H30 N P2'
_chemical_formula_sum            'C62 H66 Au B Cl N3 P2'
_chemical_formula_weight         1158.34

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -4.4197 7.2980 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

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

_cell_length_a                   37.8966(5)
_cell_length_b                   12.0225(2)
_cell_length_c                   24.5124(3)
_cell_angle_alpha                90
_cell_angle_beta                 103.413(2)
_cell_angle_gamma                90
_cell_volume                     10863.5(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    20958
_cell_measurement_theta_min      2.3440
_cell_measurement_theta_max      76.1660

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.416
_exptl_crystal_F_000             4720
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    6.412
_shelx_estimated_absorpt_T_min   0.628
_shelx_estimated_absorpt_T_max   0.784
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.74458
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.4102
_diffrn_reflns_number            51476
_diffrn_reflns_av_unetI/netI     0.0359
_diffrn_reflns_av_R_equivalents  0.0495
_diffrn_reflns_limit_h_min       -46
_diffrn_reflns_limit_h_max       47
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         2.397
_diffrn_reflns_theta_max         76.280
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             11259
_reflns_number_gt                9900
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CrysAlisPro 1.171.38.43b (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43b (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXT-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0624P)²+1.7702P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11259
_refine_ls_number_parameters     639
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0387
_refine_ls_R_factor_gt           0.0322
_refine_ls_wR_factor_ref         0.0878
_refine_ls_wR_factor_gt          0.0819
_refine_ls_goodness_of_fit_ref   0.998
_refine_ls_restrained_S_all      0.998
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.38917(2) 0.96081(2) 0.60241(2) 0.01602(5) Uani 1 1 d . . . . .
Cl1 Cl 0.45371(2) 0.98706(7) 0.62584(3) 0.02546(14) Uani 1 1 d . . . . .
P1 P 0.39562(2) 0.60514(6) 0.86418(3) 0.01490(13) Uani 1 1 d . . . . .
P2 P 0.43939(2) 0.40226(6) 0.86108(3) 0.01569(13) Uani 1 1 d . . . . .
N1 N 0.30939(6) 1.0102(2) 0.60979(10) 0.0172(4) Uani 1 1 d . . . . .
N2 N 0.30985(6) 0.87827(19) 0.54416(9) 0.0168(4) Uani 1 1 d . . . . .
N3 N 0.40508(7) 0.4765(2) 0.86271(10) 0.0189(5) Uani 1 1 d . . . . .
C1 C 0.31572(7) 1.0986(2) 0.65042(11) 0.0187(5) Uani 1 1 d . . . . .
C2 C 0.32813(7) 1.0736(3) 0.70736(12) 0.0228(6) Uani 1 1 d . . . . .
C3 C 0.33148(8) 1.1603(3) 0.74602(13) 0.0279(6) Uani 1 1 d . . . . .
H3 H 0.3402 1.1453 0.7849 0.033 Uiso 1 1 calc R U . . .
C4 C 0.32215(10) 1.2680(3) 0.72828(14) 0.0323(7) Uani 1 1 d . . . . .
H4 H 0.3235 1.3257 0.7552 0.039 Uiso 1 1 calc R U . . .
C5 C 0.31089(9) 1.2921(3) 0.67175(15) 0.0303(6) Uani 1 1 d . . . . .
H5 H 0.3051 1.3666 0.6601 0.036 Uiso 1 1 calc R U . . .
C6 C 0.30800(7) 1.2080(2) 0.63169(12) 0.0207(5) Uani 1 1 d . . . . .
C7 C 0.29910(8) 1.2346(3) 0.56940(13) 0.0254(6) Uani 1 1 d . . . . .
H7 H 0.2854 1.1701 0.5491 0.031 Uiso 1 1 calc R U . . .
C8 C 0.33452(10) 1.2465(3) 0.54940(14) 0.0324(7) Uani 1 1 d . . . . .
H8A H 0.3483 1.3104 0.5681 0.049 Uiso 1 1 calc R U . . .
H8B H 0.3288 1.2579 0.5087 0.049 Uiso 1 1 calc R U . . .
H8C H 0.3491 1.1787 0.5587 0.049 Uiso 1 1 calc R U . . .
C9 C 0.27584(10) 1.3389(3) 0.55342(16) 0.0359(7) Uani 1 1 d . . . . .
H9A H 0.2531 1.3306 0.5655 0.054 Uiso 1 1 calc R U . . .
H9B H 0.2705 1.3491 0.5127 0.054 Uiso 1 1 calc R U . . .
H9C H 0.2891 1.4039 0.5718 0.054 Uiso 1 1 calc R U . . .
C10 C 0.33693(11) 0.9550(3) 0.72769(14) 0.0334(8) Uani 1 1 d . . . . .
H10 H 0.3498 0.9183 0.7012 0.040 Uiso 1 1 calc R U . . .
C11 C 0.30205(14) 0.8885(3) 0.72641(17) 0.0485(10) Uani 1 1 d . . . . .
H11A H 0.2889 0.9224 0.7523 0.073 Uiso 1 1 calc R U . . .
H11B H 0.3083 0.8116 0.7379 0.073 Uiso 1 1 calc R U . . .
H11C H 0.2867 0.8893 0.6883 0.073 Uiso 1 1 calc R U . . .
C12 C 0.36184(14) 0.9491(4) 0.78620(16) 0.0525(13) Uani 1 1 d . . . . .
H12A H 0.3843 0.9901 0.7867 0.079 Uiso 1 1 calc R U . . .
H12B H 0.3677 0.8712 0.7962 0.079 Uiso 1 1 calc R U . . .
H12C H 0.3496 0.9822 0.8134 0.079 Uiso 1 1 calc R U . . .
C13 C 0.27350(8) 0.9793(2) 0.58516(12) 0.0202(5) Uani 1 1 d . . . . .
H13 H 0.2524 1.0090 0.5945 0.024 Uiso 1 1 calc R U . . .
C14 C 0.27379(7) 0.9004(2) 0.54606(12) 0.0195(5) Uani 1 1 d . . . . .
H14 H 0.2530 0.8655 0.5235 0.023 Uiso 1 1 calc R U . . .
C15 C 0.31682(7) 0.7940(2) 0.50671(12) 0.0186(5) Uani 1 1 d . . . . .
C16 C 0.30868(7) 0.8154(3) 0.44849(12) 0.0224(6) Uani 1 1 d . . . . .
C17 C 0.31211(8) 0.7284(3) 0.41276(13) 0.0301(7) Uani 1 1 d . . . . .
H17 H 0.3064 0.7407 0.3734 0.036 Uiso 1 1 calc R U . . .
C18 C 0.32366(9) 0.6242(3) 0.43334(15) 0.0343(7) Uani 1 1 d . . . . .
H18 H 0.3251 0.5653 0.4081 0.041 Uiso 1 1 calc R U . . .
C19 C 0.33311(8) 0.6057(3) 0.49059(15) 0.0293(6) Uani 1 1 d . . . . .
H19 H 0.3419 0.5346 0.5044 0.035 Uiso 1 1 calc R U . . .
C20 C 0.32998(7) 0.6900(2) 0.52849(13) 0.0226(6) Uani 1 1 d . . . . .
C21 C 0.33991(8) 0.6701(2) 0.59130(13) 0.0254(6) Uani 1 1 d . . . . .
H21 H 0.3528 0.7380 0.6092 0.030 Uiso 1 1 calc R U . . .
C22 C 0.36532(10) 0.5710(3) 0.60906(16) 0.0351(7) Uani 1 1 d . . . . .
H22A H 0.3524 0.5019 0.5960 0.053 Uiso 1 1 calc R U . . .
H22B H 0.3735 0.5695 0.6500 0.053 Uiso 1 1 calc R U . . .
H22C H 0.3864 0.5781 0.5925 0.053 Uiso 1 1 calc R U . . .
C23 C 0.30589(10) 0.6556(3) 0.61453(15) 0.0350(7) Uani 1 1 d . . . . .
H23A H 0.2919 0.7248 0.6094 0.052 Uiso 1 1 calc R U . . .
H23B H 0.3131 0.6374 0.6546 0.052 Uiso 1 1 calc R U . . .
H23C H 0.2910 0.5951 0.5944 0.052 Uiso 1 1 calc R U . . .
C24 C 0.29805(8) 0.9320(3) 0.42698(13) 0.0268(6) Uani 1 1 d . . . . .
H24 H 0.2810 0.9626 0.4489 0.032 Uiso 1 1 calc R U . . .
C25 C 0.33173(11) 1.0072(3) 0.43774(15) 0.0381(8) Uani 1 1 d . . . . .
H25A H 0.3432 1.0079 0.4779 0.057 Uiso 1 1 calc R U . . .
H25B H 0.3245 1.0830 0.4252 0.057 Uiso 1 1 calc R U . . .
H25C H 0.3490 0.9788 0.4169 0.057 Uiso 1 1 calc R U . . .
C26 C 0.27889(9) 0.9364(4) 0.36479(14) 0.0372(8) Uani 1 1 d . . . . .
H26A H 0.2962 0.9184 0.3420 0.056 Uiso 1 1 calc R U . . .
H26B H 0.2692 1.0112 0.3553 0.056 Uiso 1 1 calc R U . . .
H26C H 0.2590 0.8823 0.3572 0.056 Uiso 1 1 calc R U . . .
C27 C 0.40718(7) 0.6647(2) 0.93353(11) 0.0180(5) Uani 1 1 d . . . . .
C28 C 0.41544(8) 0.5941(3) 0.97998(12) 0.0224(5) Uani 1 1 d . . . . .
H28 H 0.4151 0.5158 0.9749 0.027 Uiso 1 1 calc R U . . .
C29 C 0.42411(8) 0.6392(3) 1.03362(13) 0.0284(6) Uani 1 1 d . . . . .
H29 H 0.4300 0.5916 1.0653 0.034 Uiso 1 1 calc R U . . .
C30 C 0.42412(8) 0.7538(3) 1.04101(12) 0.0276(6) Uani 1 1 d . . . . .
H30 H 0.4304 0.7841 1.0778 0.033 Uiso 1 1 calc R U . . .
C31 C 0.41509(8) 0.8241(3) 0.99507(14) 0.0288(6) Uani 1 1 d . . . . .
H31 H 0.4146 0.9023 1.0005 0.035 Uiso 1 1 calc R U . . .
C32 C 0.40674(8) 0.7803(3) 0.94103(13) 0.0240(6) Uani 1 1 d . . . . .
H32 H 0.4008 0.8284 0.9095 0.029 Uiso 1 1 calc R U . . .
C33 C 0.34682(7) 0.6154(2) 0.83986(11) 0.0172(5) Uani 1 1 d . . . . .
C34 C 0.32644(8) 0.6871(3) 0.86412(14) 0.0282(6) Uani 1 1 d . . . . .
H34 H 0.3380 0.7335 0.8944 0.034 Uiso 1 1 calc R U . . .
C35 C 0.28896(9) 0.6915(3) 0.84433(16) 0.0352(7) Uani 1 1 d . . . . .
H35 H 0.2751 0.7410 0.8611 0.042 Uiso 1 1 calc R U . . .
C36 C 0.27190(8) 0.6245(3) 0.80059(16) 0.0335(7) Uani 1 1 d . . . . .
H36 H 0.2463 0.6273 0.7875 0.040 Uiso 1 1 calc R U . . .
C37 C 0.29221(9) 0.5531(3) 0.77569(16) 0.0325(7) Uani 1 1 d . . . . .
H37 H 0.2806 0.5080 0.7449 0.039 Uiso 1 1 calc R U . . .
C38 C 0.32956(8) 0.5476(3) 0.79577(14) 0.0262(6) Uani 1 1 d . . . . .
H38 H 0.3434 0.4973 0.7793 0.031 Uiso 1 1 calc R U . . .
C39 C 0.41589(7) 0.6924(2) 0.81971(12) 0.0182(5) Uani 1 1 d . . . . .
C40 C 0.40048(8) 0.6984(3) 0.76224(12) 0.0227(5) Uani 1 1 d . . . . .
H40 H 0.3791 0.6574 0.7467 0.027 Uiso 1 1 calc R U . . .
C41 C 0.41619(8) 0.7635(3) 0.72788(13) 0.0249(6) Uani 1 1 d . . . . .
H41 H 0.4055 0.7670 0.6888 0.030 Uiso 1 1 calc R U . . .
C42 C 0.44746(9) 0.8239(3) 0.75013(14) 0.0289(6) Uani 1 1 d . . . . .
H42 H 0.4580 0.8694 0.7265 0.035 Uiso 1 1 calc R U . . .
C43 C 0.46327(8) 0.8175(3) 0.80707(14) 0.0277(6) Uani 1 1 d . . . . .
H43 H 0.4848 0.8582 0.8222 0.033 Uiso 1 1 calc R U . . .
C44 C 0.44779(7) 0.7519(3) 0.84212(12) 0.0225(5) Uani 1 1 d . . . . .
H44 H 0.4588 0.7475 0.8810 0.027 Uiso 1 1 calc R U . . .
C45 C 0.48074(7) 0.4813(2) 0.87050(12) 0.0195(5) Uani 1 1 d . . . . .
C46 C 0.49354(8) 0.5350(2) 0.92200(13) 0.0226(6) Uani 1 1 d . . . . .
H46 H 0.4829 0.5194 0.9526 0.027 Uiso 1 1 calc R U . . .
C47 C 0.52189(8) 0.6112(3) 0.92827(14) 0.0281(6) Uani 1 1 d . . . . .
H47 H 0.5306 0.6476 0.9632 0.034 Uiso 1 1 calc R U . . .
C48 C 0.53745(8) 0.6340(3) 0.88333(16) 0.0331(7) Uani 1 1 d . . . . .
H48 H 0.5563 0.6876 0.8872 0.040 Uiso 1 1 calc R U . . .
C49 C 0.52547(9) 0.5785(3) 0.83305(15) 0.0354(7) Uani 1 1 d . . . . .
H49 H 0.5366 0.5927 0.8028 0.043 Uiso 1 1 calc R U . . .
C50 C 0.49726(9) 0.5020(3) 0.82620(14) 0.0291(6) Uani 1 1 d . . . . .
H50 H 0.4893 0.4640 0.7915 0.035 Uiso 1 1 calc R U . . .
C51 C 0.43230(8) 0.3283(2) 0.79570(12) 0.0219(5) Uani 1 1 d . . . . .
C52 C 0.41468(9) 0.3817(3) 0.74676(14) 0.0323(7) Uani 1 1 d . . . . .
H52 H 0.4074 0.4571 0.7481 0.039 Uiso 1 1 calc R U . . .
C53 C 0.40758(11) 0.3256(4) 0.69591(15) 0.0399(8) Uani 1 1 d . . . . .
H53 H 0.3956 0.3629 0.6626 0.048 Uiso 1 1 calc R U . . .
C54 C 0.41770(14) 0.2175(3) 0.69355(15) 0.0449(10) Uani 1 1 d . . . . .
H54 H 0.4130 0.1795 0.6586 0.054 Uiso 1 1 calc R U . . .
C55 C 0.4346(2) 0.1638(4) 0.7413(2) 0.074(2) Uani 1 1 d . . . . .
H55 H 0.4413 0.0880 0.7395 0.089 Uiso 1 1 calc R U . . .
C56 C 0.44231(18) 0.2186(4) 0.79297(17) 0.0614(15) Uani 1 1 d . . . . .
H56 H 0.4544 0.1806 0.8260 0.074 Uiso 1 1 calc R U . . .
C57 C 0.44565(7) 0.2997(2) 0.91572(11) 0.0182(5) Uani 1 1 d . . . . .
C58 C 0.47898(8) 0.2453(3) 0.93264(14) 0.0280(6) Uani 1 1 d . . . . .
H58 H 0.4989 0.2662 0.9174 0.034 Uiso 1 1 calc R U . . .
C59 C 0.48271(9) 0.1606(3) 0.97186(16) 0.0356(7) Uani 1 1 d . . . . .
H59 H 0.5051 0.1222 0.9830 0.043 Uiso 1 1 calc R U . . .
C60 C 0.45397(10) 0.1314(3) 0.99500(14) 0.0327(7) Uani 1 1 d . . . . .
H60 H 0.4569 0.0741 1.0224 0.039 Uiso 1 1 calc R U . . .
C61 C 0.42098(9) 0.1852(3) 0.97839(13) 0.0299(7) Uani 1 1 d . . . . .
H61 H 0.4013 0.1646 0.9942 0.036 Uiso 1 1 calc R U . . .
C62 C 0.41657(8) 0.2697(3) 0.93841(12) 0.0233(6) Uani 1 1 d . . . . .
H62 H 0.3939 0.3065 0.9267 0.028 Uiso 1 1 calc R U . . .
B1 B 0.33400(8) 0.9482(3) 0.58440(13) 0.0162(6) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au1 B1 2.040(3) . ?
Au1 Cl1 2.4001(7) . ?
P1 N3 1.590(2) . ?
P1 C27 1.802(3) . ?
P1 C39 1.808(3) . ?
P1 C33 1.811(3) . ?
P2 N3 1.585(2) . ?
P2 C57 1.795(3) . ?
P2 C51 1.798(3) . ?
P2 C45 1.801(3) . ?
N1 C13 1.404(4) . ?
N1 C1 1.438(3) . ?
N1 B1 1.443(4) . ?
N2 C14 1.403(3) . ?
N2 C15 1.432(3) . ?
N2 B1 1.448(4) . ?
C1 C6 1.401(4) . ?
C1 C2 1.398(4) . ?
C2 C3 1.394(4) . ?
C2 C10 1.522(4) . ?
C3 C4 1.386(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.383(5) . ?
C4 H4 0.9500 . ?
C5 C6 1.396(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.519(4) . ?
C7 C9 1.531(4) . ?
C7 C8 1.539(4) . ?
C7 H7 1.0000 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C12 1.525(5) . ?
C10 C11 1.539(6) . ?
C10 H10 1.0000 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.350(4) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 C20 1.405(4) . ?
C15 C16 1.412(4) . ?
C16 C17 1.390(4) . ?
C16 C24 1.519(5) . ?
C17 C18 1.383(6) . ?
C17 H17 0.9500 . ?
C18 C19 1.383(5) . ?
C18 H18 0.9500 . ?
C19 C20 1.398(4) . ?
C19 H19 0.9500 . ?
C20 C21 1.517(4) . ?
C21 C22 1.530(4) . ?
C21 C23 1.535(5) . ?
C21 H21 1.0000 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C25 1.537(5) . ?
C24 C26 1.530(4) . ?
C24 H24 1.0000 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.396(4) . ?
C27 C32 1.403(4) . ?
C28 C29 1.389(4) . ?
C28 H28 0.9500 . ?
C29 C30 1.389(5) . ?
C29 H29 0.9500 . ?
C30 C31 1.386(5) . ?
C30 H30 0.9500 . ?
C31 C32 1.392(4) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C33 C34 1.381(4) . ?
C33 C38 1.390(4) . ?
C34 C35 1.391(4) . ?
C34 H34 0.9500 . ?
C35 C36 1.376(5) . ?
C35 H35 0.9500 . ?
C36 C37 1.386(5) . ?
C36 H36 0.9500 . ?
C37 C38 1.388(4) . ?
C37 H37 0.9500 . ?
C38 H38 0.9500 . ?
C39 C40 1.396(4) . ?
C39 C44 1.403(4) . ?
C40 C41 1.382(4) . ?
C40 H40 0.9500 . ?
C41 C42 1.389(5) . ?
C41 H41 0.9500 . ?
C42 C43 1.387(5) . ?
C42 H42 0.9500 . ?
C43 C44 1.392(4) . ?
C43 H43 0.9500 . ?
C44 H44 0.9500 . ?
C45 C50 1.396(4) . ?
C45 C46 1.400(4) . ?
C46 C47 1.393(4) . ?
C46 H46 0.9500 . ?
C47 C48 1.392(5) . ?
C47 H47 0.9500 . ?
C48 C49 1.382(5) . ?
C48 H48 0.9500 . ?
C49 C50 1.390(5) . ?
C49 H49 0.9500 . ?
C50 H50 0.9500 . ?
C51 C56 1.377(5) . ?
C51 C52 1.388(5) . ?
C52 C53 1.387(5) . ?
C52 H52 0.9500 . ?
C53 C54 1.361(6) . ?
C53 H53 0.9500 . ?
C54 C55 1.359(7) . ?
C54 H54 0.9500 . ?
C55 C56 1.398(6) . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?
C57 C62 1.392(4) . ?
C57 C58 1.397(4) . ?
C58 C59 1.385(4) . ?
C58 H58 0.9500 . ?
C59 C60 1.385(5) . ?
C59 H59 0.9500 . ?
C60 C61 1.382(5) . ?
C60 H60 0.9500 . ?
C61 C62 1.394(4) . ?
C61 H61 0.9500 . ?
C62 H62 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
B1 Au1 Cl1 176.44(9) . . ?
N3 P1 C27 113.65(13) . . ?
N3 P1 C39 114.93(13) . . ?
C27 P1 C39 107.09(13) . . ?
N3 P1 C33 106.08(13) . . ?
C27 P1 C33 106.84(12) . . ?
C39 P1 C33 107.84(12) . . ?
N3 P2 C57 109.58(13) . . ?
N3 P2 C51 110.32(14) . . ?
C57 P2 C51 106.97(13) . . ?
N3 P2 C45 113.20(13) . . ?
C57 P2 C45 107.84(13) . . ?
C51 P2 C45 108.71(13) . . ?
C13 N1 C1 118.9(2) . . ?
C13 N1 B1 109.6(2) . . ?
C1 N1 B1 131.3(2) . . ?
C14 N2 C15 118.8(2) . . ?
C14 N2 B1 109.5(2) . . ?
C15 N2 B1 131.7(2) . . ?
P2 N3 P1 137.63(17) . . ?
C6 C1 C2 121.7(3) . . ?
C6 C1 N1 118.5(2) . . ?
C2 C1 N1 119.7(3) . . ?
C3 C2 C1 118.3(3) . . ?
C3 C2 C10 119.9(3) . . ?
C1 C2 C10 121.7(3) . . ?
C2 C3 C4 120.6(3) . . ?
C2 C3 H3 119.7 . . ?
C4 C3 H3 119.7 . . ?
C5 C4 C3 120.5(3) . . ?
C5 C4 H4 119.8 . . ?
C3 C4 H4 119.8 . . ?
C4 C5 C6 120.6(3) . . ?
C4 C5 H5 119.7 . . ?
C6 C5 H5 119.7 . . ?
C5 C6 C1 118.2(3) . . ?
C5 C6 C7 121.2(3) . . ?
C1 C6 C7 120.5(3) . . ?
C6 C7 C9 114.2(3) . . ?
C6 C7 C8 109.4(2) . . ?
C9 C7 C8 109.6(3) . . ?
C6 C7 H7 107.8 . . ?
C9 C7 H7 107.8 . . ?
C8 C7 H7 107.8 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C2 C10 C12 113.1(3) . . ?
C2 C10 C11 111.0(3) . . ?
C12 C10 C11 109.7(3) . . ?
C2 C10 H10 107.6 . . ?
C12 C10 H10 107.6 . . ?
C11 C10 H10 107.6 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 N1 109.0(2) . . ?
C14 C13 H13 125.5 . . ?
N1 C13 H13 125.5 . . ?
C13 C14 N2 109.0(2) . . ?
C13 C14 H14 125.5 . . ?
N2 C14 H14 125.5 . . ?
C20 C15 C16 121.4(3) . . ?
C20 C15 N2 119.2(3) . . ?
C16 C15 N2 119.3(3) . . ?
C17 C16 C15 118.0(3) . . ?
C17 C16 C24 122.1(3) . . ?
C15 C16 C24 119.8(3) . . ?
C18 C17 C16 121.3(3) . . ?
C18 C17 H17 119.3 . . ?
C16 C17 H17 119.3 . . ?
C17 C18 C19 120.1(3) . . ?
C17 C18 H18 120.0 . . ?
C19 C18 H18 120.0 . . ?
C18 C19 C20 121.0(3) . . ?
C18 C19 H19 119.5 . . ?
C20 C19 H19 119.5 . . ?
C19 C20 C15 118.0(3) . . ?
C19 C20 C21 121.4(3) . . ?
C15 C20 C21 120.6(3) . . ?
C20 C21 C22 113.8(3) . . ?
C20 C21 C23 111.3(3) . . ?
C22 C21 C23 109.5(3) . . ?
C20 C21 H21 107.4 . . ?
C22 C21 H21 107.4 . . ?
C23 C21 H21 107.4 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C16 C24 C25 109.9(3) . . ?
C16 C24 C26 113.8(3) . . ?
C25 C24 C26 109.5(3) . . ?
C16 C24 H24 107.8 . . ?
C25 C24 H24 107.8 . . ?
C26 C24 H24 107.8 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28 C27 C32 120.2(3) . . ?
C28 C27 P1 119.2(2) . . ?
C32 C27 P1 120.6(2) . . ?
C27 C28 C29 119.6(3) . . ?
C27 C28 H28 120.2 . . ?
C29 C28 H28 120.2 . . ?
C30 C29 C28 120.2(3) . . ?
C30 C29 H29 119.9 . . ?
C28 C29 H29 119.9 . . ?
C31 C30 C29 120.4(3) . . ?
C31 C30 H30 119.8 . . ?
C29 C30 H30 119.8 . . ?
C30 C31 C32 120.1(3) . . ?
C30 C31 H31 120.0 . . ?
C32 C31 H31 120.0 . . ?
C31 C32 C27 119.5(3) . . ?
C31 C32 H32 120.2 . . ?
C27 C32 H32 120.2 . . ?
C34 C33 C38 119.4(3) . . ?
C34 C33 P1 122.1(2) . . ?
C38 C33 P1 118.5(2) . . ?
C33 C34 C35 120.1(3) . . ?
C33 C34 H34 120.0 . . ?
C35 C34 H34 120.0 . . ?
C36 C35 C34 120.5(3) . . ?
C36 C35 H35 119.8 . . ?
C34 C35 H35 119.8 . . ?
C35 C36 C37 119.8(3) . . ?
C35 C36 H36 120.1 . . ?
C37 C36 H36 120.1 . . ?
C36 C37 C38 119.9(3) . . ?
C36 C37 H37 120.1 . . ?
C38 C37 H37 120.1 . . ?
C37 C38 C33 120.3(3) . . ?
C37 C38 H38 119.8 . . ?
C33 C38 H38 119.8 . . ?
C40 C39 C44 119.3(3) . . ?
C40 C39 P1 120.1(2) . . ?
C44 C39 P1 120.5(2) . . ?
C41 C40 C39 120.4(3) . . ?
C41 C40 H40 119.8 . . ?
C39 C40 H40 119.8 . . ?
C40 C41 C42 120.4(3) . . ?
C40 C41 H41 119.8 . . ?
C42 C41 H41 119.8 . . ?
C43 C42 C41 119.7(3) . . ?
C43 C42 H42 120.1 . . ?
C41 C42 H42 120.1 . . ?
C42 C43 C44 120.5(3) . . ?
C42 C43 H43 119.8 . . ?
C44 C43 H43 119.8 . . ?
C43 C44 C39 119.7(3) . . ?
C43 C44 H44 120.1 . . ?
C39 C44 H44 120.2 . . ?
C50 C45 C46 119.7(3) . . ?
C50 C45 P2 121.9(2) . . ?
C46 C45 P2 117.9(2) . . ?
C47 C46 C45 120.0(3) . . ?
C47 C46 H46 120.0 . . ?
C45 C46 H46 120.0 . . ?
C48 C47 C46 120.0(3) . . ?
C48 C47 H47 120.0 . . ?
C46 C47 H47 120.0 . . ?
C49 C48 C47 119.9(3) . . ?
C49 C48 H48 120.0 . . ?
C47 C48 H48 120.0 . . ?
C48 C49 C50 120.7(3) . . ?
C48 C49 H49 119.6 . . ?
C50 C49 H49 119.6 . . ?
C49 C50 C45 119.7(3) . . ?
C49 C50 H50 120.2 . . ?
C45 C50 H50 120.2 . . ?
C56 C51 C52 118.9(3) . . ?
C56 C51 P2 122.1(3) . . ?
C52 C51 P2 118.9(2) . . ?
C51 C52 C53 120.4(3) . . ?
C51 C52 H52 119.8 . . ?
C53 C52 H52 119.8 . . ?
C54 C53 C52 120.3(4) . . ?
C54 C53 H53 119.9 . . ?
C52 C53 H53 119.9 . . ?
C55 C54 C53 119.9(3) . . ?
C55 C54 H54 120.1 . . ?
C53 C54 H54 120.1 . . ?
C54 C55 C56 120.9(4) . . ?
C54 C55 H55 119.5 . . ?
C56 C55 H55 119.5 . . ?
C51 C56 C55 119.6(4) . . ?
C51 C56 H56 120.2 . . ?
C55 C56 H56 120.2 . . ?
C62 C57 C58 120.3(3) . . ?
C62 C57 P2 119.8(2) . . ?
C58 C57 P2 119.8(2) . . ?
C59 C58 C57 119.3(3) . . ?
C59 C58 H58 120.3 . . ?
C57 C58 H58 120.3 . . ?
C60 C59 C58 120.5(3) . . ?
C60 C59 H59 119.8 . . ?
C58 C59 H59 119.8 . . ?
C59 C60 C61 120.3(3) . . ?
C59 C60 H60 119.9 . . ?
C61 C60 H60 119.9 . . ?
C60 C61 C62 120.1(3) . . ?
C60 C61 H61 120.0 . . ?
C62 C61 H61 120.0 . . ?
C61 C62 C57 119.5(3) . . ?
C61 C62 H62 120.2 . . ?
C57 C62 H62 120.2 . . ?
N1 B1 N2 103.0(2) . . ?
N1 B1 Au1 126.9(2) . . ?
N2 B1 Au1 130.1(2) . . ?

_refine_diff_density_max         1.101
_refine_diff_density_min         -0.919
_refine_diff_density_rms         0.108

####################################################################### 
# 
# 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_052apjh17
_database_code_depnum_ccdc_archive 'CCDC 1838455'
_audit_update_record             
;
2018-04-19 deposited with the CCDC.
2018-05-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C52 H72 Au2 B2 N4'
_chemical_formula_sum            'C52 H72 Au2 B2 N4'
_chemical_formula_weight         1168.68

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -4.4197 7.2980 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           56
_space_group_name_H-M_alt        'P c c n'
_space_group_name_Hall           '-P 2ab 2ac'

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

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

_cell_length_a                   15.6380(4)
_cell_length_b                   18.9977(5)
_cell_length_c                   16.7378(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4972.6(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    9504
_cell_measurement_theta_min      4.4740
_cell_measurement_theta_max      76.0730

_exptl_crystal_description       block
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.561
_exptl_crystal_F_000             2320
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    11.205
_shelx_estimated_absorpt_T_min   0.468
_shelx_estimated_absorpt_T_max   0.730
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.72968
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.5035
_diffrn_reflns_number            44484
_diffrn_reflns_av_unetI/netI     0.0285
_diffrn_reflns_av_R_equivalents  0.0573
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.661
_diffrn_reflns_theta_max         76.512
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             5197
_reflns_number_gt                4057
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CrysAlisPro 1.171.38.43b (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43b (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXT-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0250P)²+5.6363P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5197
_refine_ls_number_parameters     304
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0469
_refine_ls_R_factor_gt           0.0315
_refine_ls_wR_factor_ref         0.0726
_refine_ls_wR_factor_gt          0.0660
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_restrained_S_all      1.016
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.04839(2) 0.44464(2) 0.95707(2) 0.04223(13) Uani 0.5829(11) 1 d . . P A
1
Au1A Au 0.03077(2) 0.47272(2) 0.91884(4) 0.04298(19) Uani 0.4171(11) 1 d . . P
A 2
N1 N -0.07285(16) 0.34049(13) 0.86676(16) 0.0338(6) Uani 1 1 d . . . . .
N2 N -0.14159(16) 0.39647(13) 0.96628(15) 0.0324(5) Uani 1 1 d . . . . .
C1 C -0.00996(19) 0.31664(16) 0.81058(19) 0.0327(6) Uani 1 1 d . . . . .
C2 C 0.0515(2) 0.26803(17) 0.83563(19) 0.0371(7) Uani 1 1 d . . . . .
C3 C 0.1178(2) 0.2509(2) 0.7834(2) 0.0442(8) Uani 1 1 d . . . . .
H3 H 0.1608 0.2187 0.7999 0.053 Uiso 1 1 calc R U . . .
C4 C 0.1217(2) 0.27988(19) 0.7082(2) 0.0465(8) Uani 1 1 d . . . . .
H4 H 0.1675 0.2682 0.6733 0.056 Uiso 1 1 calc R U . . .
C5 C 0.0589(2) 0.32599(19) 0.6835(2) 0.0472(8) Uani 1 1 d . . . . .
H5 H 0.0617 0.3453 0.6312 0.057 Uiso 1 1 calc R U . . .
C6 C -0.0086(2) 0.34487(17) 0.7335(2) 0.0385(7) Uani 1 1 d . . . . .
C7 C -0.0770(3) 0.3960(2) 0.7052(3) 0.0555(10) Uani 1 1 d . . . . .
H7 H -0.1297 0.3863 0.7372 0.067 Uiso 1 1 calc R U . . .
C8 C -0.0503(4) 0.4719(2) 0.7232(4) 0.097(2) Uani 1 1 d . . . . .
H8A H -0.0362 0.4763 0.7801 0.146 Uiso 1 1 calc R U . . .
H8B H -0.0976 0.5038 0.7102 0.146 Uiso 1 1 calc R U . . .
H8C H -0.0002 0.4842 0.6910 0.146 Uiso 1 1 calc R U . . .
C9 C -0.1006(4) 0.3867(4) 0.6176(3) 0.0915(19) Uani 1 1 d . . . . .
H9A H -0.0524 0.4013 0.5840 0.137 Uiso 1 1 calc R U . . .
H9B H -0.1507 0.4157 0.6052 0.137 Uiso 1 1 calc R U . . .
H9C H -0.1139 0.3371 0.6073 0.137 Uiso 1 1 calc R U . . .
C10 C 0.0477(3) 0.2335(2) 0.9179(2) 0.0536(9) Uani 1 1 d . . . . .
H10 H -0.0016 0.2544 0.9477 0.064 Uiso 1 1 calc R U . . .
C11 C 0.1281(4) 0.2468(4) 0.9657(3) 0.0887(17) Uani 1 1 d . . . . .
H11A H 0.1772 0.2265 0.9377 0.133 Uiso 1 1 calc R U . . .
H11B H 0.1226 0.2249 1.0185 0.133 Uiso 1 1 calc R U . . .
H11C H 0.1365 0.2976 0.9720 0.133 Uiso 1 1 calc R U . . .
C12 C 0.0321(4) 0.1548(3) 0.9102(3) 0.0881(17) Uani 1 1 d . . . . .
H12A H -0.0242 0.1466 0.8862 0.132 Uiso 1 1 calc R U . . .
H12B H 0.0340 0.1330 0.9633 0.132 Uiso 1 1 calc R U . . .
H12C H 0.0763 0.1339 0.8762 0.132 Uiso 1 1 calc R U . . .
C13 C -0.1527(2) 0.31039(17) 0.8770(2) 0.0396(7) Uani 1 1 d . . . . .
H13 H -0.1748 0.2721 0.8468 0.048 Uiso 1 1 calc R U . . .
C14 C -0.1943(2) 0.34363(18) 0.9362(2) 0.0422(8) Uani 1 1 d . . . . .
H14 H -0.2503 0.3329 0.9545 0.051 Uiso 1 1 calc R U . . .
C15 C -0.16837(19) 0.44428(16) 1.02750(17) 0.0329(6) Uani 1 1 d . . . . .
C16 C -0.2069(3) 0.5079(2) 1.0051(2) 0.0494(9) Uani 1 1 d . . . . .
C17 C -0.2316(3) 0.5543(2) 1.0665(2) 0.0606(12) Uani 1 1 d . . . . .
H17 H -0.2576 0.5979 1.0526 0.073 Uiso 1 1 calc R U . . .
C18 C -0.2196(2) 0.53886(18) 1.1444(2) 0.0444(8) Uani 1 1 d . . . . .
H18 H -0.2377 0.5709 1.1846 0.053 Uiso 1 1 calc R U . . .
C19 C -0.1812(3) 0.4769(2) 1.1650(2) 0.0525(9) Uani 1 1 d . . . . .
H19 H -0.1723 0.4667 1.2200 0.063 Uiso 1 1 calc R U . . .
C20 C -0.1545(2) 0.42820(18) 1.1077(2) 0.0425(8) Uani 1 1 d . . . . .
C21 C -0.1230(5) 0.3535(6) 1.1307(5) 0.049(2) Uani 0.6 1 d D . P B 1
H21 H -0.1340 0.3210 1.0848 0.059 Uiso 0.6 1 calc R U P B 1
C22 C -0.1632(5) 0.3222(4) 1.2050(5) 0.077(3) Uani 0.6 1 d D . P B 1
H22A H -0.1382 0.2758 1.2155 0.116 Uiso 0.6 1 calc R U P B 1
H22B H -0.2250 0.3174 1.1970 0.116 Uiso 0.6 1 calc R U P B 1
H22C H -0.1524 0.3532 1.2507 0.116 Uiso 0.6 1 calc R U P B 1
C23 C -0.0265(5) 0.3612(5) 1.1411(7) 0.099(3) Uani 0.6 1 d D U P B 1
H23D H -0.0147 0.3903 1.1881 0.149 Uiso 0.6 1 calc R U P B 1
H23E H -0.0022 0.3837 1.0935 0.149 Uiso 0.6 1 calc R U P B 1
H23F H -0.0008 0.3146 1.1483 0.149 Uiso 0.6 1 calc R U P B 1
C24 C -0.2293(3) 0.5241(2) 0.9190(2) 0.0666(13) Uani 1 1 d . . . . .
H24 H -0.1956 0.4916 0.8841 0.080 Uiso 1 1 calc R U . . .
C25 C -0.3240(4) 0.5090(3) 0.9053(3) 0.0859(17) Uani 1 1 d . . . . .
H25A H -0.3355 0.4591 0.9154 0.129 Uiso 1 1 calc R U . . .
H25B H -0.3391 0.5204 0.8499 0.129 Uiso 1 1 calc R U . . .
H25C H -0.3584 0.5378 0.9417 0.129 Uiso 1 1 calc R U . . .
C26 C -0.2084(4) 0.5994(3) 0.8943(3) 0.0782(15) Uani 1 1 d . . . . .
H26A H -0.2240 0.6065 0.8382 0.117 Uiso 1 1 calc R U . . .
H26B H -0.1470 0.6079 0.9011 0.117 Uiso 1 1 calc R U . . .
H26C H -0.2406 0.6323 0.9279 0.117 Uiso 1 1 calc R U . . .
C21A C -0.1032(8) 0.3659(8) 1.1325(7) 0.037(3) Uiso 0.4 1 d D . P B 2
H21A H -0.0691 0.3494 1.0856 0.044 Uiso 0.4 1 calc R U P B 2
C22A C -0.1724(7) 0.3108(7) 1.1506(8) 0.074(3) Uiso 0.4 1 d D . P B 2
H22D H -0.2086 0.3275 1.1945 0.111 Uiso 0.4 1 calc R U P B 2
H22E H -0.1452 0.2663 1.1659 0.111 Uiso 0.4 1 calc R U P B 2
H22F H -0.2076 0.3034 1.1029 0.111 Uiso 0.4 1 calc R U P B 2
C23A C -0.0434(6) 0.3730(6) 1.2038(6) 0.055(2) Uiso 0.4 1 d D . P B 2
H23A H 0.0014 0.4073 1.1915 0.082 Uiso 0.4 1 calc R U P B 2
H23B H -0.0173 0.3273 1.2155 0.082 Uiso 0.4 1 calc R U P B 2
H23C H -0.0760 0.3890 1.2505 0.082 Uiso 0.4 1 calc R U P B 2
B1 B -0.0625(2) 0.3952(2) 0.9245(2) 0.0404(8) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au1 B1 2.046(4) . ?
Au1 Au1 2.9630(7) 5_567 ?
Au1A B1 2.074(4) . ?
Au1A Au1A 3.0630(11) 5_567 ?
N1 C13 1.385(4) . ?
N1 B1 1.429(4) . ?
N1 C1 1.434(4) . ?
N2 C14 1.393(4) . ?
N2 B1 1.421(5) . ?
N2 C15 1.432(4) . ?
C1 C6 1.397(5) . ?
C1 C2 1.398(5) . ?
C2 C3 1.395(5) . ?
C2 C10 1.526(5) . ?
C3 C4 1.375(5) . ?
C4 C5 1.379(5) . ?
C5 C6 1.394(5) . ?
C6 C7 1.521(5) . ?
C7 C9 1.522(7) . ?
C7 C8 1.530(7) . ?
C10 C11 1.512(6) . ?
C10 C12 1.521(7) . ?
C13 C14 1.343(5) . ?
C15 C20 1.393(5) . ?
C15 C16 1.401(5) . ?
C16 C17 1.409(5) . ?
C16 C24 1.515(5) . ?
C17 C18 1.351(5) . ?
C18 C19 1.365(5) . ?
C19 C20 1.398(5) . ?
C20 C21A 1.490(15) . ?
C20 C21 1.551(10) . ?
C21 C22 1.515(7) . ?
C21 C23 1.525(7) . ?
C24 C26 1.526(7) . ?
C24 C25 1.526(8) . ?
C21A C23A 1.522(7) . ?
C21A C22A 1.535(7) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
B1 Au1 Au1 91.25(11) . 5_567 ?
B1 Au1A Au1A 88.77(11) . 5_567 ?
C13 N1 B1 108.6(3) . . ?
C13 N1 C1 124.7(3) . . ?
B1 N1 C1 126.6(3) . . ?
C14 N2 B1 109.0(3) . . ?
C14 N2 C15 122.9(3) . . ?
B1 N2 C15 128.1(3) . . ?
C6 C1 C2 121.3(3) . . ?
C6 C1 N1 119.7(3) . . ?
C2 C1 N1 118.9(3) . . ?
C3 C2 C1 118.5(3) . . ?
C3 C2 C10 119.7(3) . . ?
C1 C2 C10 121.8(3) . . ?
C4 C3 C2 120.9(3) . . ?
C3 C4 C5 119.8(3) . . ?
C4 C5 C6 121.5(3) . . ?
C5 C6 C1 117.9(3) . . ?
C5 C6 C7 120.6(3) . . ?
C1 C6 C7 121.5(3) . . ?
C9 C7 C6 113.4(4) . . ?
C9 C7 C8 111.4(5) . . ?
C6 C7 C8 110.4(4) . . ?
C11 C10 C12 110.0(4) . . ?
C11 C10 C2 111.9(4) . . ?
C12 C10 C2 110.7(3) . . ?
C14 C13 N1 109.5(3) . . ?
C13 C14 N2 108.6(3) . . ?
C20 C15 C16 120.9(3) . . ?
C20 C15 N2 120.3(3) . . ?
C16 C15 N2 118.7(3) . . ?
C15 C16 C17 117.5(3) . . ?
C15 C16 C24 122.0(3) . . ?
C17 C16 C24 120.2(3) . . ?
C18 C17 C16 122.0(4) . . ?
C17 C18 C19 119.5(3) . . ?
C18 C19 C20 121.9(3) . . ?
C15 C20 C19 118.0(3) . . ?
C15 C20 C21A 121.8(6) . . ?
C19 C20 C21A 119.7(6) . . ?
C15 C20 C21 119.3(4) . . ?
C19 C20 C21 122.0(4) . . ?
C22 C21 C23 110.8(6) . . ?
C22 C21 C20 115.5(7) . . ?
C23 C21 C20 104.7(7) . . ?
C16 C24 C26 113.5(4) . . ?
C16 C24 C25 109.2(4) . . ?
C26 C24 C25 110.1(4) . . ?
C20 C21A C23A 118.6(10) . . ?
C20 C21A C22A 102.6(10) . . ?
C23A C21A C22A 109.8(7) . . ?
N2 B1 N1 104.3(3) . . ?
N2 B1 Au1 126.8(2) . . ?
N1 B1 Au1 127.6(3) . . ?
N2 B1 Au1A 128.5(2) . . ?
N1 B1 Au1A 124.4(3) . . ?

_refine_diff_density_max         0.506
_refine_diff_density_min         -1.102
_refine_diff_density_rms         0.069

####################################################################### 
# 
# 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_036rbjc15_a
_database_code_depnum_ccdc_archive 'CCDC 1838449'
_audit_update_record             
;
2018-04-19 deposited with the CCDC.
2018-05-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_oxford_structure_analysis_title 036rbjc15
_chemical_name_systematic        .
_chemical_name_common            .
_chemical_melting_point          .
_chemical_formula_moiety         'C53 H47 B F15 Li N2'
_chemical_formula_sum            'C53 H47 B F15 Li N2'
_chemical_formula_weight         1014.67

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li 0.0008 0.0003 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.2770(5)
_cell_length_b                   12.9302(6)
_cell_length_c                   17.4766(8)
_cell_angle_alpha                84.133(4)
_cell_angle_beta                 85.803(4)
_cell_angle_gamma                62.488(5)
_cell_volume                     2446.6(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9162
_cell_measurement_theta_min      4
_cell_measurement_theta_max      76

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    .
_exptl_crystal_density_diffrn    1.377
_exptl_crystal_F_000             1044
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.180
_exptl_absorpt_coefficient_mu    1.035
_shelx_estimated_absorpt_T_min   0.804
_shelx_estimated_absorpt_T_max   0.836
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.75
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_process_details   'CrysAlisPro, (Agilent, 2011)'
_diffrn_ambient_temperature      150(2)
_diffrn_measurement_device_type  'Oxford Diffraction SuperNova'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54180
_diffrn_measurement_method       ω
_diffrn_reflns_number            23480
_diffrn_reflns_av_unetI/netI     0.0287
_diffrn_reflns_av_R_equivalents  0.0293
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         3.866
_diffrn_reflns_theta_max         76.072
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             9980
_reflns_number_gt                7412
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'SuperNova, (Oxford Diffraction, 2010)'
_computing_cell_refinement       'CrysAlisPro, (Agilent, 2011)'
_computing_data_reduction        'CrysAlisPro, (Agilent, 2011)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    .
_refine_special_details          .
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0630P)²+3.0435P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9980
_refine_ls_number_parameters     658
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0856
_refine_ls_R_factor_gt           0.0613
_refine_ls_wR_factor_ref         0.1728
_refine_ls_wR_factor_gt          0.1509
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_restrained_S_all      1.066
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
B1 B 0.5356(3) 0.8008(2) 0.77371(16) 0.0281(5) Uani 1 1 d . . . . .
Li1 Li 0.8156(5) 0.1994(4) 0.7295(4) 0.0538(14) Uani 1 1 d . . . . .
C1 C 0.7560(2) 0.3762(2) 0.72701(14) 0.0294(5) Uani 1 1 d . . . . .
C2 C 0.6705(3) 0.5681(2) 0.76818(16) 0.0365(6) Uani 1 1 d . . . . .
H2 H 0.7331 0.5668 0.8023 0.044 Uiso 1 1 calc R U . . .
C3 C 0.7191(3) 0.5677(2) 0.68577(16) 0.0352(6) Uani 1 1 d . . . . .
H3A H 0.6511 0.6081 0.6494 0.042 Uiso 1 1 calc R U . . .
H3B H 0.7737 0.6055 0.6793 0.042 Uiso 1 1 calc R U . . .
C4 C 0.6330(2) 0.4047(2) 0.84566(15) 0.0315(5) Uani 1 1 d . . . . .
C5 C 0.5218(2) 0.4000(2) 0.84381(16) 0.0369(6) Uani 1 1 d . . . . .
C6 C 0.4847(3) 0.3526(3) 0.91000(19) 0.0485(7) Uani 1 1 d . . . . .
H6 H 0.4103 0.3467 0.9102 0.058 Uiso 1 1 calc R U . . .
C7 C 0.5544(3) 0.3141(3) 0.97505(19) 0.0550(8) Uani 1 1 d . . . . .
H7 H 0.5278 0.2820 1.0194 0.066 Uiso 1 1 calc R U . . .
C8 C 0.6619(3) 0.3221(3) 0.97586(18) 0.0489(7) Uani 1 1 d . . . . .
H8 H 0.7080 0.2969 1.0214 0.059 Uiso 1 1 calc R U . . .
C9 C 0.7049(3) 0.3663(2) 0.91117(16) 0.0382(6) Uani 1 1 d . . . . .
C10 C 0.4427(3) 0.4420(3) 0.77389(18) 0.0431(6) Uani 1 1 d . . . . .
H10 H 0.4798 0.4796 0.7348 0.052 Uiso 1 1 calc R U . . .
C11 C 0.4412(4) 0.3401(4) 0.7383(2) 0.0681(11) Uani 1 1 d . . . . .
H11A H 0.5253 0.2848 0.7235 0.102 Uiso 1 1 calc R U . . .
H11B H 0.3905 0.3693 0.6927 0.102 Uiso 1 1 calc R U . . .
H11C H 0.4070 0.3005 0.7760 0.102 Uiso 1 1 calc R U . . .
C12 C 0.3118(3) 0.5333(3) 0.7922(2) 0.0547(8) Uani 1 1 d . . . . .
H12A H 0.2716 0.4975 0.8283 0.082 Uiso 1 1 calc R U . . .
H12B H 0.2657 0.5629 0.7447 0.082 Uiso 1 1 calc R U . . .
H12C H 0.3139 0.5981 0.8155 0.082 Uiso 1 1 calc R U . . .
C13 C 0.8267(3) 0.3693(3) 0.91338(18) 0.0426(6) Uani 1 1 d . . . . .
H13 H 0.8387 0.4076 0.8631 0.051 Uiso 1 1 calc R U . . .
C14 C 0.8267(4) 0.4427(3) 0.9769(2) 0.0602(9) Uani 1 1 d . . . . .
H14A H 0.7575 0.5213 0.9704 0.090 Uiso 1 1 calc R U . . .
H14B H 0.9038 0.4482 0.9737 0.090 Uiso 1 1 calc R U . . .
H14C H 0.8186 0.4055 1.0273 0.090 Uiso 1 1 calc R U . . .
C15 C 0.9347(3) 0.2464(3) 0.9216(2) 0.0583(9) Uani 1 1 d . . . . .
H15A H 0.9258 0.2063 0.9705 0.087 Uiso 1 1 calc R U . . .
H15B H 1.0118 0.2520 0.9205 0.087 Uiso 1 1 calc R U . . .
H15C H 0.9358 0.2022 0.8790 0.087 Uiso 1 1 calc R U . . .
C16 C 0.8798(2) 0.3952(2) 0.61452(15) 0.0327(5) Uani 1 1 d . . . . .
C17 C 0.8426(3) 0.4077(2) 0.53873(16) 0.0375(6) Uani 1 1 d . . . . .
C18 C 0.9344(3) 0.3659(3) 0.48117(18) 0.0482(7) Uani 1 1 d . . . . .
H18 H 0.9118 0.3739 0.4292 0.058 Uiso 1 1 calc R U . . .
C19 C 1.0567(3) 0.3133(3) 0.49859(19) 0.0524(8) Uani 1 1 d . . . . .
H19 H 1.1178 0.2853 0.4587 0.063 Uiso 1 1 calc R U . . .
C20 C 1.0909(3) 0.3010(3) 0.57331(19) 0.0474(7) Uani 1 1 d . . . . .
H20 H 1.1758 0.2642 0.5844 0.057 Uiso 1 1 calc R U . . .
C21 C 1.0041(3) 0.3414(2) 0.63324(17) 0.0385(6) Uani 1 1 d . . . . .
C22 C 0.7081(3) 0.4661(3) 0.51817(17) 0.0419(6) Uani 1 1 d . . . . .
H22 H 0.6583 0.4724 0.5670 0.050 Uiso 1 1 calc R U . . .
C23 C 0.6790(4) 0.3958(4) 0.4654(3) 0.0697(11) Uani 1 1 d . . . . .
H23A H 0.7260 0.3893 0.4167 0.105 Uiso 1 1 calc R U . . .
H23B H 0.5910 0.4355 0.4552 0.105 Uiso 1 1 calc R U . . .
H23C H 0.7015 0.3175 0.4902 0.105 Uiso 1 1 calc R U . . .
C24 C 0.6697(3) 0.5898(3) 0.4812(2) 0.0527(8) Uani 1 1 d . . . . .
H24A H 0.7162 0.5859 0.4326 0.079 Uiso 1 1 calc R U . . .
H24B H 0.6866 0.6350 0.5161 0.079 Uiso 1 1 calc R U . . .
H24C H 0.5817 0.6278 0.4711 0.079 Uiso 1 1 calc R U . . .
C25 C 1.0441(3) 0.3310(3) 0.71515(18) 0.0457(7) Uani 1 1 d . . . . .
H25 H 0.9770 0.3293 0.7505 0.055 Uiso 1 1 calc R U . . .
C26 C 1.0578(5) 0.4375(4) 0.7306(3) 0.0829(14) Uani 1 1 d . . . . .
H26A H 1.0767 0.4324 0.7848 0.124 Uiso 1 1 calc R U . . .
H26B H 0.9809 0.5083 0.7192 0.124 Uiso 1 1 calc R U . . .
H26C H 1.1246 0.4407 0.6978 0.124 Uiso 1 1 calc R U . . .
C27 C 1.1610(4) 0.2208(4) 0.7355(2) 0.0669(10) Uani 1 1 d . . . . .
H27A H 1.2308 0.2244 0.7067 0.100 Uiso 1 1 calc R U . . .
H27B H 1.1536 0.1525 0.7223 0.100 Uiso 1 1 calc R U . . .
H27C H 1.1741 0.2143 0.7908 0.100 Uiso 1 1 calc R U . . .
C28 C 0.5472(2) 0.6672(2) 0.78993(15) 0.0303(5) Uani 1 1 d . . . . .
H28A H 0.5300 0.6543 0.8453 0.036 Uiso 1 1 calc R U . . .
H28B H 0.4829 0.6635 0.7610 0.036 Uiso 1 1 calc R U . . .
C29 C 0.4323(2) 0.8878(2) 0.83631(14) 0.0307(5) Uani 1 1 d . . . . .
C30 C 0.4455(3) 0.9658(2) 0.87942(15) 0.0360(6) Uani 1 1 d . . . . .
C31 C 0.3606(3) 1.0291(3) 0.93507(17) 0.0449(7) Uani 1 1 d . . . . .
C32 C 0.2570(3) 1.0159(3) 0.95026(17) 0.0469(8) Uani 1 1 d . . . . .
C33 C 0.2347(3) 0.9449(3) 0.90652(18) 0.0443(7) Uani 1 1 d . . . . .
C34 C 0.3207(2) 0.8850(2) 0.85068(16) 0.0356(6) Uani 1 1 d . . . . .
C35 C 0.6742(2) 0.7867(2) 0.78768(14) 0.0291(5) Uani 1 1 d . . . . .
C36 C 0.7236(2) 0.7507(2) 0.86098(15) 0.0329(5) Uani 1 1 d . . . . .
C37 C 0.8409(3) 0.7252(2) 0.87854(17) 0.0396(6) Uani 1 1 d . . . . .
C38 C 0.9204(3) 0.7326(2) 0.82055(19) 0.0417(6) Uani 1 1 d . . . . .
C39 C 0.8789(3) 0.7645(2) 0.74665(17) 0.0372(6) Uani 1 1 d . . . . .
C40 C 0.7595(2) 0.7914(2) 0.73208(15) 0.0322(5) Uani 1 1 d . . . . .
C41 C 0.4810(2) 0.8687(2) 0.68844(14) 0.0296(5) Uani 1 1 d . . . . .
C42 C 0.4720(2) 0.9793(2) 0.66902(15) 0.0322(5) Uani 1 1 d . . . . .
C43 C 0.4222(2) 1.0478(2) 0.60306(16) 0.0380(6) Uani 1 1 d . . . . .
C44 C 0.3753(3) 1.0086(3) 0.55084(16) 0.0420(7) Uani 1 1 d . . . . .
C45 C 0.3816(3) 0.9011(3) 0.56549(17) 0.0421(6) Uani 1 1 d . . . . .
C46 C 0.4321(3) 0.8343(2) 0.63285(17) 0.0394(6) Uani 1 1 d . . . . .
C47 C 0.9713(4) 0.0037(3) 0.7535(3) 0.0630(10) Uani 1 1 d . . . . .
H47 H 1.0479 -0.0190 0.7762 0.076 Uiso 1 1 calc R U . . .
C48 C 0.8673(5) 0.0215(3) 0.8008(3) 0.0754(13) Uani 1 1 d . . . . .
H48 H 0.8722 0.0117 0.8553 0.090 Uiso 1 1 calc R U . . .
C49 C 0.7545(4) 0.0546(3) 0.7647(3) 0.0682(11) Uani 1 1 d . U . . .
H49 H 0.6826 0.0663 0.7947 0.082 Uiso 1 1 calc R U . . .
C50 C 0.7514(4) 0.0694(3) 0.6865(3) 0.0643(10) Uani 1 1 d . U . . .
H50 H 0.6761 0.0923 0.6621 0.077 Uiso 1 1 calc R U . . .
C51 C 0.8521(4) 0.0524(3) 0.6430(3) 0.0638(10) Uani 1 1 d . . . . .
H51 H 0.8459 0.0640 0.5887 0.077 Uiso 1 1 calc R U . . .
C52 C 0.9628(4) 0.0191(3) 0.6743(3) 0.0633(10) Uani 1 1 d . . . . .
C53 C 1.0754(5) -0.0039(6) 0.6235(4) 0.112(2) Uani 1 1 d . . . . .
H53A H 1.0992 -0.0749 0.5970 0.169 Uiso 1 1 calc R U . . .
H53B H 1.1430 -0.0144 0.6551 0.169 Uiso 1 1 calc R U . . .
H53C H 1.0570 0.0626 0.5853 0.169 Uiso 1 1 calc R U . . .
F1 F 0.65266(15) 0.73809(14) 0.92061(9) 0.0397(4) Uani 1 1 d . . . . .
F2 F 0.87979(18) 0.69164(17) 0.95094(11) 0.0545(5) Uani 1 1 d . . . . .
F3 F 1.03535(16) 0.70841(18) 0.83575(13) 0.0598(5) Uani 1 1 d . . . . .
F4 F 0.95570(16) 0.76944(16) 0.68880(11) 0.0496(4) Uani 1 1 d . . . . .
F5 F 0.72858(14) 0.82072(14) 0.65739(9) 0.0376(3) Uani 1 1 d . . . . .
F6 F 0.29039(15) 0.81978(14) 0.80886(11) 0.0459(4) Uani 1 1 d . . . . .
F7 F 0.13069(17) 0.93401(18) 0.91867(13) 0.0611(5) Uani 1 1 d . . . . .
F8 F 0.17666(19) 1.07105(19) 1.00715(11) 0.0678(6) Uani 1 1 d . . . . .
F9 F 0.38093(19) 1.10238(18) 0.97424(12) 0.0633(6) Uani 1 1 d . . . . .
F10 F 0.54541(16) 0.98405(14) 0.87001(10) 0.0442(4) Uani 1 1 d . . . . .
F11 F 0.51496(16) 1.02598(13) 0.71765(10) 0.0417(4) Uani 1 1 d . . . . .
F12 F 0.42062(18) 1.15340(15) 0.58903(11) 0.0535(5) Uani 1 1 d . . . . .
F13 F 0.32545(18) 1.07410(18) 0.48600(10) 0.0581(5) Uani 1 1 d . . . . .
F14 F 0.3367(2) 0.86054(19) 0.51428(11) 0.0615(5) Uani 1 1 d . . . . .
F15 F 0.43105(19) 0.72970(15) 0.64069(11) 0.0543(5) Uani 1 1 d . . . . .
N1 N 0.67649(19) 0.44799(17) 0.77724(12) 0.0293(4) Uani 1 1 d . . . . .
N2 N 0.7878(2) 0.44154(18) 0.67451(12) 0.0309(4) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
B1 C35 1.660(4) . ?
B1 C28 1.662(4) . ?
B1 C41 1.666(4) . ?
B1 C29 1.674(4) . ?
Li1 C1 2.051(6) . ?
Li1 C48 2.329(7) . ?
Li1 C49 2.332(6) . ?
Li1 C50 2.362(7) . ?
Li1 C47 2.380(6) . ?
Li1 C51 2.407(7) . ?
Li1 C52 2.438(6) . ?
C1 N1 1.337(3) . ?
C1 N2 1.342(3) . ?
C2 N1 1.513(3) . ?
C2 C28 1.517(4) . ?
C2 C3 1.517(4) . ?
C2 H2 1.0000 . ?
C3 N2 1.478(3) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.397(4) . ?
C4 C9 1.401(4) . ?
C4 N1 1.440(3) . ?
C5 C6 1.399(4) . ?
C5 C10 1.510(4) . ?
C6 C7 1.380(5) . ?
C6 H6 0.9500 . ?
C7 C8 1.371(5) . ?
C7 H7 0.9500 . ?
C8 C9 1.394(4) . ?
C8 H8 0.9500 . ?
C9 C13 1.517(4) . ?
C10 C11 1.522(5) . ?
C10 C12 1.526(4) . ?
C10 H10 1.0000 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C15 1.529(4) . ?
C13 C14 1.533(5) . ?
C13 H13 1.0000 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C21 1.402(4) . ?
C16 C17 1.402(4) . ?
C16 N2 1.437(3) . ?
C17 C18 1.399(4) . ?
C17 C22 1.518(4) . ?
C18 C19 1.376(5) . ?
C18 H18 0.9500 . ?
C19 C20 1.372(5) . ?
C19 H19 0.9500 . ?
C20 C21 1.393(4) . ?
C20 H20 0.9500 . ?
C21 C25 1.520(4) . ?
C22 C23 1.524(4) . ?
C22 C24 1.528(4) . ?
C22 H22 1.0000 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.515(5) . ?
C25 C27 1.516(5) . ?
C25 H25 1.0000 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C34 1.391(4) . ?
C29 C30 1.391(4) . ?
C30 F10 1.349(3) . ?
C30 C31 1.388(4) . ?
C31 F9 1.344(4) . ?
C31 C32 1.363(5) . ?
C32 F8 1.350(3) . ?
C32 C33 1.382(5) . ?
C33 F7 1.348(4) . ?
C33 C34 1.384(4) . ?
C34 F6 1.356(3) . ?
C35 C40 1.394(4) . ?
C35 C36 1.399(4) . ?
C36 F1 1.355(3) . ?
C36 C37 1.371(4) . ?
C37 F2 1.343(3) . ?
C37 C38 1.383(5) . ?
C38 F3 1.338(3) . ?
C38 C39 1.375(4) . ?
C39 F4 1.348(3) . ?
C39 C40 1.379(4) . ?
C40 F5 1.353(3) . ?
C41 C46 1.386(4) . ?
C41 C42 1.391(4) . ?
C42 F11 1.353(3) . ?
C42 C43 1.372(4) . ?
C43 F12 1.354(3) . ?
C43 C44 1.364(4) . ?
C44 F13 1.342(3) . ?
C44 C45 1.355(5) . ?
C45 F14 1.348(3) . ?
C45 C46 1.386(4) . ?
C46 F15 1.352(3) . ?
C47 C52 1.384(6) . ?
C47 C48 1.407(6) . ?
C47 H47 0.9500 . ?
C48 C49 1.421(7) . ?
C48 H48 0.9500 . ?
C49 C50 1.363(6) . ?
C49 H49 0.9500 . ?
C50 C51 1.341(6) . ?
C50 H50 0.9500 . ?
C51 C52 1.360(6) . ?
C51 H51 0.9500 . ?
C52 C53 1.511(6) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C35 B1 C28 105.87(19) . . ?
C35 B1 C41 112.7(2) . . ?
C28 B1 C41 115.3(2) . . ?
C35 B1 C29 110.73(19) . . ?
C28 B1 C29 109.0(2) . . ?
C41 B1 C29 103.32(19) . . ?
C1 Li1 C48 149.0(4) . . ?
C1 Li1 C49 142.5(3) . . ?
C48 Li1 C49 35.51(18) . . ?
C1 Li1 C50 138.4(3) . . ?
C48 Li1 C50 61.5(2) . . ?
C49 Li1 C50 33.75(17) . . ?
C1 Li1 C47 150.5(3) . . ?
C48 Li1 C47 34.74(18) . . ?
C49 Li1 C47 61.96(19) . . ?
C50 Li1 C47 70.69(19) . . ?
C1 Li1 C51 139.6(3) . . ?
C48 Li1 C51 71.0(2) . . ?
C49 Li1 C51 59.7(2) . . ?
C50 Li1 C51 32.65(16) . . ?
C47 Li1 C51 59.14(18) . . ?
C1 Li1 C52 144.8(3) . . ?
C48 Li1 C52 61.0(2) . . ?
C49 Li1 C52 71.2(2) . . ?
C50 Li1 C52 59.00(19) . . ?
C47 Li1 C52 33.37(16) . . ?
C51 Li1 C52 32.59(15) . . ?
N1 C1 N2 107.4(2) . . ?
N1 C1 Li1 126.0(3) . . ?
N2 C1 Li1 126.6(3) . . ?
N1 C2 C28 114.9(2) . . ?
N1 C2 C3 99.4(2) . . ?
C28 C2 C3 118.9(2) . . ?
N1 C2 H2 107.6 . . ?
C28 C2 H2 107.6 . . ?
C3 C2 H2 107.6 . . ?
N2 C3 C2 102.5(2) . . ?
N2 C3 H3A 111.3 . . ?
C2 C3 H3A 111.3 . . ?
N2 C3 H3B 111.3 . . ?
C2 C3 H3B 111.3 . . ?
H3A C3 H3B 109.2 . . ?
C5 C4 C9 122.3(2) . . ?
C5 C4 N1 118.7(2) . . ?
C9 C4 N1 119.0(2) . . ?
C4 C5 C6 117.5(3) . . ?
C4 C5 C10 122.9(2) . . ?
C6 C5 C10 119.6(3) . . ?
C7 C6 C5 121.1(3) . . ?
C7 C6 H6 119.5 . . ?
C5 C6 H6 119.5 . . ?
C8 C7 C6 120.2(3) . . ?
C8 C7 H7 119.9 . . ?
C6 C7 H7 119.9 . . ?
C7 C8 C9 121.3(3) . . ?
C7 C8 H8 119.3 . . ?
C9 C8 H8 119.3 . . ?
C8 C9 C4 117.6(3) . . ?
C8 C9 C13 119.7(3) . . ?
C4 C9 C13 122.7(3) . . ?
C5 C10 C11 111.0(3) . . ?
C5 C10 C12 112.1(3) . . ?
C11 C10 C12 110.2(3) . . ?
C5 C10 H10 107.8 . . ?
C11 C10 H10 107.8 . . ?
C12 C10 H10 107.8 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C9 C13 C15 112.0(3) . . ?
C9 C13 C14 111.8(3) . . ?
C15 C13 C14 110.6(3) . . ?
C9 C13 H13 107.4 . . ?
C15 C13 H13 107.4 . . ?
C14 C13 H13 107.4 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C21 C16 C17 122.0(2) . . ?
C21 C16 N2 119.0(2) . . ?
C17 C16 N2 119.0(2) . . ?
C18 C17 C16 117.6(3) . . ?
C18 C17 C22 120.2(3) . . ?
C16 C17 C22 122.2(2) . . ?
C19 C18 C17 121.1(3) . . ?
C19 C18 H18 119.5 . . ?
C17 C18 H18 119.5 . . ?
C20 C19 C18 120.3(3) . . ?
C20 C19 H19 119.9 . . ?
C18 C19 H19 119.9 . . ?
C19 C20 C21 121.5(3) . . ?
C19 C20 H20 119.2 . . ?
C21 C20 H20 119.2 . . ?
C20 C21 C16 117.5(3) . . ?
C20 C21 C25 120.6(3) . . ?
C16 C21 C25 121.8(2) . . ?
C17 C22 C23 112.5(3) . . ?
C17 C22 C24 110.6(3) . . ?
C23 C22 C24 110.0(3) . . ?
C17 C22 H22 107.9 . . ?
C23 C22 H22 107.9 . . ?
C24 C22 H22 107.9 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 C27 109.8(3) . . ?
C26 C25 C21 110.6(3) . . ?
C27 C25 C21 114.2(3) . . ?
C26 C25 H25 107.3 . . ?
C27 C25 H25 107.3 . . ?
C21 C25 H25 107.3 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C2 C28 B1 115.5(2) . . ?
C2 C28 H28A 108.4 . . ?
B1 C28 H28A 108.4 . . ?
C2 C28 H28B 108.4 . . ?
B1 C28 H28B 108.4 . . ?
H28A C28 H28B 107.5 . . ?
C34 C29 C30 113.1(2) . . ?
C34 C29 B1 120.2(2) . . ?
C30 C29 B1 126.6(2) . . ?
F10 C30 C31 114.8(3) . . ?
F10 C30 C29 121.1(2) . . ?
C31 C30 C29 124.1(3) . . ?
F9 C31 C32 120.1(3) . . ?
F9 C31 C30 120.2(3) . . ?
C32 C31 C30 119.8(3) . . ?
F8 C32 C31 121.0(3) . . ?
F8 C32 C33 119.9(3) . . ?
C31 C32 C33 119.1(3) . . ?
F7 C33 C32 120.1(3) . . ?
F7 C33 C34 120.7(3) . . ?
C32 C33 C34 119.1(3) . . ?
F6 C34 C33 115.5(3) . . ?
F6 C34 C29 120.0(2) . . ?
C33 C34 C29 124.5(3) . . ?
C40 C35 C36 112.2(2) . . ?
C40 C35 B1 127.6(2) . . ?
C36 C35 B1 119.6(2) . . ?
F1 C36 C37 115.7(2) . . ?
F1 C36 C35 119.0(2) . . ?
C37 C36 C35 125.3(3) . . ?
F2 C37 C36 120.9(3) . . ?
F2 C37 C38 119.7(3) . . ?
C36 C37 C38 119.4(3) . . ?
F3 C38 C39 120.7(3) . . ?
F3 C38 C37 120.9(3) . . ?
C39 C38 C37 118.4(3) . . ?
F4 C39 C38 119.6(3) . . ?
F4 C39 C40 120.4(3) . . ?
C38 C39 C40 120.0(3) . . ?
F5 C40 C39 115.2(2) . . ?
F5 C40 C35 120.2(2) . . ?
C39 C40 C35 124.6(3) . . ?
C46 C41 C42 111.9(2) . . ?
C46 C41 B1 128.8(2) . . ?
C42 C41 B1 119.2(2) . . ?
F11 C42 C43 115.5(2) . . ?
F11 C42 C41 119.2(2) . . ?
C43 C42 C41 125.3(3) . . ?
F12 C43 C44 119.8(3) . . ?
F12 C43 C42 120.4(3) . . ?
C44 C43 C42 119.8(3) . . ?
F13 C44 C45 120.6(3) . . ?
F13 C44 C43 121.0(3) . . ?
C45 C44 C43 118.4(3) . . ?
F14 C45 C44 119.2(3) . . ?
F14 C45 C46 120.4(3) . . ?
C44 C45 C46 120.4(3) . . ?
F15 C46 C45 114.2(2) . . ?
F15 C46 C41 121.4(2) . . ?
C45 C46 C41 124.3(3) . . ?
C52 C47 C48 120.4(4) . . ?
C52 C47 Li1 75.6(3) . . ?
C48 C47 Li1 70.7(3) . . ?
C52 C47 H47 119.8 . . ?
C48 C47 H47 119.8 . . ?
Li1 C47 H47 125.7 . . ?
C47 C48 C49 118.1(4) . . ?
C47 C48 Li1 74.6(3) . . ?
C49 C48 Li1 72.3(3) . . ?
C47 C48 H48 120.9 . . ?
C49 C48 H48 120.9 . . ?
Li1 C48 H48 123.6 . . ?
C50 C49 C48 118.9(4) . . ?
C50 C49 Li1 74.3(3) . . ?
C48 C49 Li1 72.2(3) . . ?
C50 C49 H49 120.6 . . ?
C48 C49 H49 120.6 . . ?
Li1 C49 H49 124.5 . . ?
C51 C50 C49 121.5(4) . . ?
C51 C50 Li1 75.5(3) . . ?
C49 C50 Li1 71.9(3) . . ?
C51 C50 H50 119.2 . . ?
C49 C50 H50 119.2 . . ?
Li1 C50 H50 125.0 . . ?
C50 C51 C52 122.2(4) . . ?
C50 C51 Li1 71.8(3) . . ?
C52 C51 Li1 74.9(3) . . ?
C50 C51 H51 118.9 . . ?
C52 C51 H51 118.9 . . ?
Li1 C51 H51 126.3 . . ?
C51 C52 C47 118.8(4) . . ?
C51 C52 C53 120.7(5) . . ?
C47 C52 C53 120.4(4) . . ?
C51 C52 Li1 72.5(3) . . ?
C47 C52 Li1 71.0(3) . . ?
C53 C52 Li1 129.4(4) . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C1 N1 C4 121.9(2) . . ?
C1 N1 C2 112.5(2) . . ?
C4 N1 C2 122.9(2) . . ?
C1 N2 C16 124.4(2) . . ?
C1 N2 C3 112.5(2) . . ?
C16 N2 C3 123.1(2) . . ?

_refine_diff_density_max         0.765
_refine_diff_density_min         -0.385
_refine_diff_density_rms         0.062

####################################################################### 
# 
# 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_304WURT14
_database_code_depnum_ccdc_archive 'CCDC 1838453'
_audit_update_record             
;
2018-04-19 deposited with the CCDC.
2018-05-11 downloaded from the CCDC.
;
_audit_creation_date             2014-10-07
_audit_creation_method           CRYSTALS_ver_14.43

_oxford_structure_analysis_title '304WURT14 in I 2/c'
_chemical_name_systematic        .
_chemical_melting_point          .


_cell_length_a                   23.1811(5)
_cell_length_b                   11.0911(3)
_cell_length_c                   43.6034(12)
_cell_angle_alpha                90
_cell_angle_beta                 92.608(2)
_cell_angle_gamma                90
_cell_volume                     11199.0(5)

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

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 0.0181 0.0091 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'
B 0.0090 0.0039 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'
F 0.0727 0.0534 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'
N 0.0311 0.0180 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            8

# Given Formula = C48.75 H81.25 B1.62 F24.38 N0.62 
# Dc =      1.37 Fooo =   4560.00 Mu =     11.97 M =   1156.83
# Found Formula = C57 H60.00 B1 F15 N4 
# Dc =      1.30 FOOO =   4560.00 Mu =      9.55 M =   1096.91

_chemical_formula_sum            'C57 H60.00 B1 F15 N4'
_chemical_formula_moiety         'C57 H60.00 B1 F15 N4'
_chemical_compound_source        .
_chemical_formula_weight         1096.91


_cell_measurement_reflns_used    9118
_cell_measurement_theta_min      4
_cell_measurement_theta_max      76
_cell_measurement_temperature    150

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_min          0.120
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_max          0.280

_exptl_crystal_density_diffrn    1.301
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             4559.997
_exptl_absorpt_coefficient_mu    0.955

# Sheldrick geometric approximatio 0.91 0.91 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlis, (Oxford Diffraction, 2002)'
_exptl_absorpt_correction_T_min  0.83
_exptl_absorpt_correction_T_max  0.91
_diffrn_measurement_device_type  'Oxford Diffraction SuperNova'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54180
_diffrn_measurement_method       ω

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'SuperNova, (Oxford Diffraction, 2010)'
_computing_cell_refinement       'CrysAlis, (Oxford Diffraction, 2002)'
_computing_data_reduction        'CrysAlis, (Oxford Diffraction, 2002)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_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      150
_diffrn_reflns_number            33193
_reflns_number_total             11554
_diffrn_reflns_av_R_equivalents  0.030
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 11554 
# Theoretical number of reflections is about 23432 


_diffrn_reflns_theta_min         3.818
_diffrn_reflns_theta_max         76.158
_diffrn_measured_fraction_theta_max 0.988

_diffrn_reflns_theta_full        73.873
_diffrn_measured_fraction_theta_full 0.996


_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -54
_diffrn_reflns_limit_l_max       54
_reflns_limit_h_min              -29
_reflns_limit_h_max              29
_reflns_limit_k_min              0
_reflns_limit_k_max              13
_reflns_limit_l_min              0
_reflns_limit_l_max              54

_oxford_diffrn_Wilson_B_factor   3.32
_oxford_diffrn_Wilson_scale      1.00

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

_refine_diff_density_min         -0.58
_refine_diff_density_max         0.77


# 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 
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_refine_ls_number_reflns         11506
_refine_ls_number_restraints     770
_refine_ls_number_parameters     849
_oxford_refine_ls_R_factor_ref   0.0712
_refine_ls_wR_factor_ref         0.1649
_refine_ls_goodness_of_fit_ref   0.9763
_refine_ls_shift/su_max          0.0300658
_refine_ls_shift/su_mean         0.0022462


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        11508
_refine_ls_R_factor_all          0.0713
_refine_ls_wR_factor_all         0.1651

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                9314
_refine_ls_R_factor_gt           0.0591
_refine_ls_wR_factor_gt          0.1537

# 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 Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.08P)² +15.15P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;

# 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
F1 F 0.66281(5) 0.32494(13) 0.68397(3) 0.0456 1.0000 Uani . . . . . .
C2 C 0.61120(8) 0.3666(2) 0.67264(5) 0.0364 1.0000 Uani . . . . . .
C3 C 0.57055(10) 0.3843(2) 0.69449(6) 0.0448 1.0000 Uani . . . . . .
F4 F 0.58398(7) 0.36568(19) 0.72439(4) 0.0662 1.0000 Uani . . . . . .
C5 C 0.51568(10) 0.4209(2) 0.68523(6) 0.0471 1.0000 Uani . . . . . .
F6 F 0.47582(7) 0.43838(18) 0.70615(4) 0.0658 1.0000 Uani . . . . . .
C7 C 0.50315(9) 0.4380(2) 0.65454(6) 0.0409 1.0000 Uani . . . . . .
F8 F 0.44962(5) 0.47256(15) 0.64490(4) 0.0551 1.0000 Uani . . . . . .
C9 C 0.54506(8) 0.41910(18) 0.63348(5) 0.0343 1.0000 Uani . . . . . .
C10 C 0.60186(8) 0.38623(17) 0.64125(5) 0.0313 1.0000 Uani . . . . . .
B11 B 0.65406(9) 0.35635(19) 0.61720(5) 0.0290 1.0000 Uani . . . . . .
C12 C 0.64518(8) 0.41676(19) 0.58261(5) 0.0331 1.0000 Uani . . . . . .
C13 C 0.66921(10) 0.3657(2) 0.55702(5) 0.0430 1.0000 Uani . . . . . .
F14 F 0.69467(7) 0.25597(14) 0.55914(4) 0.0574 1.0000 Uani . . . . . .
C15 C 0.67066(13) 0.4214(3) 0.52867(6) 0.0558 1.0000 Uani . . . . . .
F16 F 0.69546(10) 0.3660(2) 0.50535(4) 0.0816 1.0000 Uani . . . . . .
C17 C 0.64720(12) 0.5350(3) 0.52464(6) 0.0565 1.0000 Uani . . . . . .
F18 F 0.64925(10) 0.5913(2) 0.49750(4) 0.0822 1.0000 Uani . . . . . .
C19 C 0.62308(11) 0.5903(2) 0.54889(6) 0.0473 1.0000 Uani . . . . . .
C20 C 0.62361(9) 0.5317(2) 0.57713(5) 0.0366 1.0000 Uani . . . . . .
F21 F 0.60425(5) 0.59820(11) 0.60045(3) 0.0405 1.0000 Uani . . . . . .
F22 F 0.60074(7) 0.70142(15) 0.54565(4) 0.0624 1.0000 Uani . . . . . .
C23 C 0.65119(8) 0.20678(18) 0.61554(5) 0.0326 1.0000 Uani . . . . . .
C24 C 0.60572(9) 0.15043(19) 0.59935(5) 0.0350 1.0000 Uani . . . . . .
F25 F 0.56570(5) 0.21783(12) 0.58364(3) 0.0438 1.0000 Uani . . . . . .
C26 C 0.59730(10) 0.0275(2) 0.59751(5) 0.0399 1.0000 Uani . . . . . .
F27 F 0.55230(7) -0.01868(13) 0.58093(4) 0.0541 1.0000 Uani . . . . . .
C28 C 0.63595(11) -0.04723(19) 0.61266(6) 0.0440 1.0000 Uani . . . . . .
F29 F 0.62917(8) -0.16755(12) 0.61147(4) 0.0602 1.0000 Uani . . . . . .
C30 C 0.68156(10) 0.0025(2) 0.62939(6) 0.0426 1.0000 Uani . . . . . .
C31 C 0.68852(9) 0.12642(19) 0.63054(5) 0.0372 1.0000 Uani . . . . . .
F32 F 0.73508(6) 0.16418(12) 0.64759(4) 0.0488 1.0000 Uani . . . . . .
F33 F 0.71956(7) -0.06989(13) 0.64482(4) 0.0590 1.0000 Uani . . . . . .
C34 C 0.71916(8) 0.40373(17) 0.62864(5) 0.0291 1.0000 Uani . . . . . .
C35 C 0.73011(7) 0.53979(17) 0.62781(4) 0.0278 1.0000 Uani . . . . . .
N36 N 0.79359(6) 0.56508(14) 0.62899(4) 0.0272 1.0000 Uani . . . . . .
C37 C 0.82163(8) 0.59263(17) 0.65481(4) 0.0284 1.0000 Uani . . . . . .
N38 N 0.79746(7) 0.60142(16) 0.68152(4) 0.0316 1.0000 Uani . . . . . .
C39 C 0.73504(8) 0.58450(19) 0.68434(5) 0.0330 1.0000 Uani . . . . . .
C40 C 0.70413(8) 0.61095(17) 0.65377(5) 0.0302 1.0000 Uani . . . . . .
C41 C 0.8330(6) 0.6295(8) 0.7099(2) 0.0491 0.527(8) Uani D . P 1 2 .
C42 C 0.8319(6) 0.6204(6) 0.7085(2) 0.0330 0.473(8) Uani D . P 1 1 .
C43 C 0.8571(4) 0.5183(5) 0.72256(19) 0.0437 0.473(8) Uani D . P 1 1 .
C44 C 0.8618(4) 0.5392(7) 0.7265(2) 0.0632 0.527(8) Uani D . P 1 2 .
C45 C 0.8467(3) 0.3901(5) 0.71013(16) 0.0523 0.473(8) Uani D . P 1 1 .
C46 C 0.8608(3) 0.4083(7) 0.71518(17) 0.0723 0.527(8) Uani D . P 1 2 .
C47 C 0.8067(4) 0.3201(8) 0.7308(2) 0.0609 0.473(8) Uani D . P 1 1 .
C48 C 0.8231(4) 0.3300(9) 0.7354(3) 0.0843 0.527(8) Uani D . P 1 2 .
C49 C 0.9044(3) 0.3231(6) 0.7075(2) 0.0617 0.473(8) Uani D . P 1 1 .
C50 C 0.9225(4) 0.3575(9) 0.7149(2) 0.0921 0.527(8) Uani D . P 1 2 .
C51 C 0.8918(5) 0.5359(5) 0.7492(2) 0.0542 0.473(8) Uani D . P 1 1 .
C52 C 0.8918(4) 0.5720(8) 0.75386(19) 0.0748 0.527(8) Uani D . P 1 2 .
C53 C 0.9010(3) 0.6506(5) 0.76138(14) 0.0552 0.473(8) Uani D . P 1 1 .
C54 C 0.8927(3) 0.6902(8) 0.76394(15) 0.0799 0.527(8) Uani D . P 1 2 .
C55 C 0.9260(2) 0.7169(6) 0.79458(12) 0.1045 0.527(8) Uani D . P 1 2 .
C56 C 0.9379(2) 0.6669(5) 0.79157(11) 0.0686 0.473(8) Uani D . P 1 1 .
C57 C 0.9037(3) 0.6304(8) 0.81886(16) 0.0846 0.473(8) Uani D . P 1 1 .
C58 C 0.9240(4) 0.6069(11) 0.8162(2) 0.1218 0.527(8) Uani D . P 1 2 .
C59 C 0.9582(4) 0.7960(7) 0.79493(16) 0.0875 0.473(8) Uani D . P 1 1 .
C60 C 0.9888(3) 0.7515(10) 0.78897(16) 0.0983 0.527(8) Uani D . P 1 2 .
C61 C 0.8632(4) 0.7774(6) 0.7474(2) 0.0661 0.527(8) Uani D . P 1 2 .
C62 C 0.8742(4) 0.7493(5) 0.7476(2) 0.0464 0.473(8) Uani D . P 1 1 .
C63 C 0.8326(4) 0.7493(7) 0.71975(19) 0.0514 0.527(8) Uani D . P 1 2 .
C64 C 0.8384(4) 0.7364(5) 0.72097(19) 0.0363 0.473(8) Uani D . P 1 1 .
C65 C 0.8057(3) 0.8543(6) 0.70196(13) 0.0514 0.527(8) Uani D . P 1 2 .
C66 C 0.8080(3) 0.8416(5) 0.70370(14) 0.0371 0.473(8) Uani D . P 1 1 .
C67 C 0.8527(4) 0.9391(8) 0.6910(2) 0.0684 0.527(8) Uani D . P 1 2 .
C68 C 0.8508(4) 0.9095(7) 0.68416(17) 0.0489 0.473(8) Uani D . P 1 1 .
C69 C 0.7638(3) 0.9226(8) 0.72162(19) 0.0529 0.527(8) Uani D . P 1 2 .
C70 C 0.7806(4) 0.9274(8) 0.72628(19) 0.0519 0.473(8) Uani D . P 1 1 .
C71 C 0.82319(8) 0.55904(18) 0.60050(4) 0.0302 1.0000 Uani . . . . . .
C72 C 0.85516(9) 0.4559(2) 0.59345(5) 0.0394 1.0000 Uani . . . . . .
C73 C 0.87859(10) 0.4513(2) 0.56461(6) 0.0487 1.0000 Uani . . . . . .
C74 C 0.87132(10) 0.5430(3) 0.54338(5) 0.0498 1.0000 Uani . . . . . .
C75 C 0.84125(10) 0.6455(2) 0.55163(5) 0.0445 1.0000 Uani . . . . . .
C76 C 0.81680(8) 0.6565(2) 0.58020(4) 0.0336 1.0000 Uani . . . . . .
C77 C 0.78638(9) 0.7724(2) 0.58859(5) 0.0379 1.0000 Uani . . . . . .
C78 C 0.83003(13) 0.8731(3) 0.59421(10) 0.0696 1.0000 Uani . . . . . .
C79 C 0.74136(12) 0.8099(3) 0.56413(7) 0.0638 1.0000 Uani . . . . . .
C80 C 0.89318(13) 0.5286(4) 0.51112(6) 0.0771 1.0000 Uani D . . . . .
C81 C 0.8559(5) 0.466(2) 0.4886(4) 0.0788 0.265(8) Uani D . P 2 2 .
C82 C 0.8447(3) 0.4957(7) 0.48954(15) 0.0877 0.735(8) Uani D . P 2 1 .
C83 C 0.9281(3) 0.6268(5) 0.50116(10) 0.0901 0.735(8) Uani D . P 2 1 .
C84 C 0.9524(3) 0.5157(15) 0.5068(3) 0.0790 0.265(8) Uani D . P 2 2 .
C85 C 0.86718(10) 0.3524(2) 0.61568(6) 0.0474 1.0000 Uani . . . . . .
C86 C 0.85022(13) 0.2293(3) 0.60189(8) 0.0637 1.0000 Uani . . . . . .
C87 C 0.93117(12) 0.3521(3) 0.62648(9) 0.0663 1.0000 Uani . . . . . .
F88 F 0.52670(5) 0.43375(12) 0.60391(3) 0.0418 1.0000 Uani . . . . . .
N89 N 0.95072(11) 0.6763(3) 0.63973(8) 0.0787 1.0000 Uani . . . . . .
C90 C 0.96426(10) 0.7143(3) 0.61721(8) 0.0558 1.0000 Uani . . . . . .
C91 C 0.98063(12) 0.7635(3) 0.58839(8) 0.0596 1.0000 Uani . . . . . .
N92 N 0.4538(2) 0.5799(4) 0.52903(11) 0.1250 1.0000 Uani . . . . . .
C93 C 0.4671(2) 0.4757(4) 0.53232(9) 0.0852 1.0000 Uani . . . . . .
C94 C 0.48317(19) 0.3499(4) 0.53398(9) 0.0830 1.0000 Uani . . . . . .
H341 H 0.7313 0.3731 0.6489 0.0379 1.0000 Uiso R . . . . .
H342 H 0.7465 0.3684 0.6138 0.0389 1.0000 Uiso R . . . . .
H351 H 0.7153 0.5749 0.6072 0.0357 1.0000 Uiso R . . . . .
H371 H 0.8624 0.6095 0.6541 0.0347 1.0000 Uiso R . . . . .
H391 H 0.7220 0.6420 0.7005 0.0424 1.0000 Uiso R . . . . .
H392 H 0.7271 0.4991 0.6908 0.0420 1.0000 Uiso R . . . . .
H402 H 0.7067 0.7006 0.6491 0.0389 1.0000 Uiso R . . . . .
H401 H 0.6626 0.5895 0.6555 0.0397 1.0000 Uiso R . . . . .
H451 H 0.8262 0.3960 0.6889 0.0670 0.473(8) Uiso R . P 1 1 .
H461 H 0.8435 0.4050 0.6936 0.0858 0.527(8) Uiso R . P 1 2 .
H471 H 0.7999 0.2380 0.7223 0.0897 0.473(8) Uiso R . P 1 1 .
H472 H 0.8229 0.3162 0.7516 0.0903 0.473(8) Uiso R . P 1 1 .
H473 H 0.7681 0.3581 0.7306 0.0898 0.473(8) Uiso R . P 1 1 .
H482 H 0.8216 0.2459 0.7270 0.1152 0.527(8) Uiso R . P 1 2 .
H483 H 0.8406 0.3292 0.7562 0.1149 0.527(8) Uiso R . P 1 2 .
H481 H 0.7835 0.3611 0.7352 0.1150 0.527(8) Uiso R . P 1 2 .
H491 H 0.8967 0.2455 0.6963 0.0917 0.473(8) Uiso R . P 1 1 .
H493 H 0.9210 0.3053 0.7278 0.0922 0.473(8) Uiso R . P 1 1 .
H492 H 0.9297 0.3702 0.6951 0.0916 0.473(8) Uiso R . P 1 1 .
H502 H 0.9216 0.2701 0.7072 0.1274 0.527(8) Uiso R . P 1 2 .
H501 H 0.9411 0.3583 0.7351 0.1269 0.527(8) Uiso R . P 1 2 .
H503 H 0.9450 0.4022 0.7005 0.1268 0.527(8) Uiso R . P 1 2 .
H511 H 0.9085 0.4677 0.7591 0.0679 0.473(8) Uiso R . P 1 1 .
H521 H 0.9114 0.5125 0.7657 0.0914 0.527(8) Uiso R . P 1 2 .
H551 H 0.9075 0.7794 0.8068 0.1254 0.527(8) Uiso R . P 1 2 .
H561 H 0.9735 0.6135 0.7907 0.0888 0.473(8) Uiso R . P 1 1 .
H571 H 0.9207 0.6758 0.8363 0.1250 0.473(8) Uiso R . P 1 1 .
H572 H 0.8643 0.6609 0.8150 0.1249 0.473(8) Uiso R . P 1 1 .
H573 H 0.9052 0.5410 0.8219 0.1255 0.473(8) Uiso R . P 1 1 .
H582 H 0.9323 0.6219 0.8378 0.1712 0.527(8) Uiso R . P 1 2 .
H583 H 0.9561 0.5453 0.8102 0.1706 0.527(8) Uiso R . P 1 2 .
H581 H 0.8888 0.5552 0.8127 0.1714 0.527(8) Uiso R . P 1 2 .
H591 H 0.9878 0.8036 0.8117 0.1319 0.473(8) Uiso R . P 1 1 .
H592 H 0.9250 0.8434 0.7998 0.1316 0.473(8) Uiso R . P 1 1 .
H593 H 0.9745 0.8262 0.7753 0.1324 0.473(8) Uiso R . P 1 1 .
H602 H 1.0076 0.7788 0.8088 0.1569 0.527(8) Uiso R . P 1 2 .
H603 H 1.0087 0.6805 0.7820 0.1570 0.527(8) Uiso R . P 1 2 .
H601 H 0.9911 0.8154 0.7740 0.1572 0.527(8) Uiso R . P 1 2 .
H611 H 0.8641 0.8587 0.7544 0.0843 0.527(8) Uiso R . P 1 2 .
H621 H 0.8796 0.8249 0.7567 0.0586 0.473(8) Uiso R . P 1 1 .
H651 H 0.7821 0.8221 0.6833 0.0708 0.527(8) Uiso R . P 1 2 .
H661 H 0.7776 0.8099 0.6890 0.0430 0.473(8) Uiso R . P 1 1 .
H671 H 0.8309 1.0017 0.6763 0.1071 0.527(8) Uiso R . P 1 2 .
H672 H 0.8697 0.9833 0.7081 0.1070 0.527(8) Uiso R . P 1 2 .
H673 H 0.8786 0.8964 0.6789 0.1072 0.527(8) Uiso R . P 1 2 .
H683 H 0.8346 0.9725 0.6730 0.0709 0.473(8) Uiso R . P 1 1 .
H681 H 0.8849 0.9401 0.6988 0.0709 0.473(8) Uiso R . P 1 1 .
H682 H 0.8702 0.8520 0.6708 0.0707 0.473(8) Uiso R . P 1 1 .
H691 H 0.7405 0.9797 0.7103 0.0858 0.527(8) Uiso R . P 1 2 .
H692 H 0.7846 0.9625 0.7388 0.0865 0.527(8) Uiso R . P 1 2 .
H693 H 0.7365 0.8641 0.7309 0.0860 0.527(8) Uiso R . P 1 2 .
H702 H 0.7621 0.9961 0.7146 0.0708 0.473(8) Uiso R . P 1 1 .
H703 H 0.8094 0.9621 0.7400 0.0710 0.473(8) Uiso R . P 1 1 .
H701 H 0.7512 0.8876 0.7371 0.0713 0.473(8) Uiso R . P 1 1 .
H731 H 0.9013 0.3805 0.5594 0.0596 1.0000 Uiso R . . . . .
H751 H 0.8378 0.7109 0.5372 0.0559 1.0000 Uiso R . . . . .
H771 H 0.7654 0.7592 0.6085 0.0482 1.0000 Uiso R . . . . .
H782 H 0.8111 0.9469 0.5989 0.1044 1.0000 Uiso R . . . . .
H783 H 0.8583 0.8552 0.6115 0.1051 1.0000 Uiso R . . . . .
H781 H 0.8520 0.8863 0.5758 0.1056 1.0000 Uiso R . . . . .
H791 H 0.7214 0.8809 0.5717 0.1029 1.0000 Uiso R . . . . .
H793 H 0.7602 0.8300 0.5453 0.1030 1.0000 Uiso R . . . . .
H792 H 0.7133 0.7442 0.5601 0.1035 1.0000 Uiso R . . . . .
H821 H 0.8606 0.4711 0.4697 0.1321 0.735(8) Uiso R . P 2 1 .
H823 H 0.8317 0.4058 0.4981 0.1321 0.735(8) Uiso R . P 2 1 .
H822 H 0.8148 0.5437 0.4892 0.1319 0.735(8) Uiso R . P 2 1 .
H832 H 0.9388 0.6135 0.4803 0.1413 0.735(8) Uiso R . P 2 1 .
H831 H 0.9595 0.6455 0.5157 0.1412 0.735(8) Uiso R . P 2 1 .
H833 H 0.8981 0.6959 0.5011 0.1411 0.735(8) Uiso R . P 2 1 .
H851 H 0.8435 0.3632 0.6341 0.0578 1.0000 Uiso R . . . . .
H861 H 0.8544 0.1670 0.6176 0.0979 1.0000 Uiso R . . . . .
H862 H 0.8769 0.2106 0.5854 0.0973 1.0000 Uiso R . . . . .
H863 H 0.8099 0.2330 0.5929 0.0966 1.0000 Uiso R . . . . .
H872 H 0.9395 0.2847 0.6405 0.1019 1.0000 Uiso R . . . . .
H873 H 0.9411 0.4303 0.6365 0.1017 1.0000 Uiso R . . . . .
H871 H 0.9543 0.3426 0.6084 0.1019 1.0000 Uiso R . . . . .
H911 H 1.0217 0.7438 0.5847 0.0933 1.0000 Uiso R . . . . .
H913 H 0.9762 0.8510 0.5876 0.0938 1.0000 Uiso R . . . . .
H912 H 0.9556 0.7310 0.5721 0.0935 1.0000 Uiso R . . . . .
H942 H 0.5009 0.3257 0.5543 0.1335 1.0000 Uiso R . . . . .
H941 H 0.5130 0.3402 0.5161 0.1305 1.0000 Uiso R . . . . .
H943 H 0.4509 0.2978 0.5281 0.1327 1.0000 Uiso R . . . . .
H801 H 0.9216 0.4605 0.5133 0.1016 0.735(8) Uiso R . P 2 1 .
H802 H 0.9023 0.4406 0.5139 0.1016 0.265(8) Uiso R . P 2 2 .
H841 H 0.9596 0.5079 0.4856 0.0954 0.265(8) Uiso R . P 2 2 .
H842 H 0.9721 0.5845 0.5150 0.0954 0.265(8) Uiso R . P 2 2 .
H843 H 0.9658 0.4456 0.5175 0.0954 0.265(8) Uiso R . P 2 2 .
H811 H 0.8735 0.4631 0.4694 0.1012 0.265(8) Uiso R . P 2 2 .
H812 H 0.8509 0.3868 0.4962 0.1012 0.265(8) Uiso R . P 2 2 .
H813 H 0.8193 0.5047 0.4862 0.1012 0.265(8) Uiso R . P 2 2 .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          1.171(5)
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
F1 . C2 . 1.355(2) yes
C2 . C3 . 1.384(3) yes
C2 . C10 . 1.393(3) yes
C3 . F4 . 1.342(3) yes
C3 . C5 . 1.378(3) yes
C5 . F6 . 1.342(3) yes
C5 . C7 . 1.369(4) yes
C7 . F8 . 1.348(2) yes
C7 . C9 . 1.383(3) yes
C9 . C10 . 1.393(3) yes
C9 . F88 . 1.349(3) yes
C10 . B11 . 1.670(3) yes
B11 . C12 . 1.655(3) yes
B11 . C23 . 1.662(3) yes
B11 . C34 . 1.653(3) yes
C12 . C13 . 1.390(3) yes
C12 . C20 . 1.386(3) yes
C13 . F14 . 1.354(3) yes
C13 . C15 . 1.383(4) yes
C15 . F16 . 1.339(3) yes
C15 . C17 . 1.381(5) yes
C17 . F18 . 1.341(3) yes
C17 . C19 . 1.364(4) yes
C19 . C20 . 1.392(3) yes
C19 . F22 . 1.342(3) yes
C20 . F21 . 1.349(3) yes
C23 . C24 . 1.390(3) yes
C23 . C31 . 1.385(3) yes
C24 . F25 . 1.353(2) yes
C24 . C26 . 1.379(3) yes
C26 . F27 . 1.343(3) yes
C26 . C28 . 1.368(3) yes
C28 . F29 . 1.344(2) yes
C28 . C30 . 1.372(4) yes
C30 . C31 . 1.385(3) yes
C30 . F33 . 1.349(3) yes
C31 . F32 . 1.349(3) yes
C34 . C35 . 1.531(3) yes
C34 . H341 . 0.977 no
C34 . H342 . 1.005 no
C35 . N36 . 1.497(2) yes
C35 . C40 . 1.526(3) yes
C35 . H351 . 1.025 no
N36 . C37 . 1.310(2) yes
N36 . C71 . 1.448(2) yes
C37 . N38 . 1.319(2) yes
C37 . H371 . 0.965 no
N38 . C39 . 1.470(2) yes
N38 . C42 . 1.408(6) yes
N38 . C39 . 1.470(2) yes
N38 . C41 . 1.489(6) yes
C39 . C40 . 1.513(3) yes
C39 . H391 . 1.007 no
C39 . H392 . 1.008 no
C40 . H402 . 1.018 no
C40 . H401 . 0.997 no
C41 . C44 . 1.388(5) yes
C41 . C63 . 1.396(5) yes
C42 . C43 . 1.402(5) yes
C42 . C64 . 1.402(4) yes
C43 . C45 . 1.537(4) yes
C43 . C51 . 1.398(5) yes
C44 . C46 . 1.532(5) yes
C44 . C52 . 1.403(5) yes
C45 . C47 . 1.532(5) yes
C45 . C49 . 1.539(5) yes
C45 . H451 . 1.022 no
C46 . C48 . 1.538(5) yes
C46 . C50 . 1.538(5) yes
C46 . H461 . 1.008 no
C47 . H471 . 0.993 no
C47 . H472 . 0.968 no
C47 . H473 . 0.988 no
C48 . H482 . 1.003 no
C48 . H483 . 0.975 no
C48 . H481 . 0.980 no
C49 . H491 . 1.002 no
C49 . H493 . 0.968 no
C49 . H492 . 0.969 no
C50 . H502 . 1.025 no
C50 . H501 . 0.964 no
C50 . H503 . 0.972 no
C51 . C53 . 1.391(5) yes
C51 . H511 . 0.945 no
C52 . C54 . 1.383(5) yes
C52 . H521 . 0.942 no
C53 . C56 . 1.547(4) yes
C53 . C62 . 1.384(5) yes
C54 . C55 . 1.540(4) yes
C54 . C61 . 1.372(5) yes
C55 . C58 . 1.543(5) yes
C55 . C60 . 1.536(5) yes
C55 . H551 . 0.983 no
C56 . C57 . 1.514(5) yes
C56 . C59 . 1.513(5) yes
C56 . H561 . 1.018 no
C57 . H571 . 0.979 no
C57 . H572 . 0.981 no
C57 . H573 . 1.000 no
C58 . H582 . 0.967 no
C58 . H583 . 1.051 no
C58 . H581 . 1.003 no
C59 . H591 . 0.983 no
C59 . H592 . 0.964 no
C59 . H593 . 1.007 no
C60 . H602 . 0.998 no
C60 . H603 . 0.969 no
C60 . H601 . 0.966 no
C61 . C63 . 1.404(5) yes
C61 . H611 . 0.953 no
C62 . C64 . 1.402(5) yes
C62 . H621 . 0.934 no
C63 . C65 . 1.517(5) yes
C64 . C66 . 1.541(4) yes
C65 . C67 . 1.532(5) yes
C65 . C69 . 1.528(5) yes
C65 . H651 . 1.024 no
C66 . C68 . 1.535(5) yes
C66 . C70 . 1.529(5) yes
C66 . H661 . 0.995 no
C67 . H671 . 1.059 no
C67 . H672 . 0.962 no
C67 . H673 . 0.943 no
C68 . H683 . 0.921 no
C68 . H681 . 1.050 no
C68 . H682 . 0.987 no
C69 . H691 . 0.953 no
C69 . H692 . 0.978 no
C69 . H693 . 1.004 no
C70 . H702 . 1.001 no
C70 . H703 . 0.957 no
C70 . H701 . 0.954 no
C71 . C72 . 1.405(3) yes
C71 . C76 . 1.400(3) yes
C72 . C73 . 1.393(3) yes
C72 . C85 . 1.520(4) yes
C73 . C74 . 1.380(4) yes
C73 . H731 . 0.979 no
C74 . C75 . 1.390(4) yes
C74 . C80 . 1.525(3) yes
C75 . C76 . 1.397(3) yes
C75 . H751 . 0.960 no
C76 . C77 . 1.520(3) yes
C77 . C78 . 1.519(3) yes
C77 . C79 . 1.516(3) yes
C77 . H771 . 1.023 no
C78 . H782 . 0.954 no
C78 . H783 . 0.996 no
C78 . H781 . 0.981 no
C79 . H791 . 0.978 no
C79 . H793 . 0.972 no
C79 . H792 . 0.987 no
C80 . C82 . 1.478(5) yes
C80 . C83 . 1.436(4) yes
C80 . H801 . 1.005 no
C80 . C81 . 1.452(7) yes
C80 . C84 . 1.402(6) yes
C80 . H802 . 1.005 no
C81 . H811 . 0.950 no
C81 . H812 . 0.950 no
C81 . H813 . 0.950 no
C82 . H821 . 0.995 no
C82 . H823 . 1.111 no
C82 . H822 . 0.875 no
C83 . H832 . 0.964 no
C83 . H831 . 0.965 no
C83 . H833 . 1.034 no
C84 . H841 . 0.950 no
C84 . H842 . 0.950 no
C84 . H843 . 0.950 no
C85 . C86 . 1.535(4) yes
C85 . C87 . 1.536(4) yes
C85 . H851 . 1.002 no
C86 . H861 . 0.975 no
C86 . H862 . 0.991 no
C86 . H863 . 0.999 no
C87 . H872 . 0.979 no
C87 . H873 . 0.993 no
C87 . H871 . 0.980 no
N89 . C90 . 1.126(4) yes
C90 . C91 . 1.437(5) yes
C91 . H911 . 0.999 no
C91 . H913 . 0.976 no
C91 . H912 . 0.966 no
N92 . C93 . 1.202(6) yes
C93 . C94 . 1.445(6) yes
C94 . H942 . 0.995 no
C94 . H941 . 1.069 no
C94 . H943 . 0.970 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
F1 . C2 . C3 . 114.50(19) yes
F1 . C2 . C10 . 120.45(18) yes
C3 . C2 . C10 . 125.0(2) yes
C2 . C3 . F4 . 120.8(2) yes
C2 . C3 . C5 . 119.2(2) yes
F4 . C3 . C5 . 120.0(2) yes
C3 . C5 . F6 . 119.9(2) yes
C3 . C5 . C7 . 118.6(2) yes
F6 . C5 . C7 . 121.5(2) yes
C5 . C7 . F8 . 119.7(2) yes
C5 . C7 . C9 . 120.2(2) yes
F8 . C7 . C9 . 120.0(2) yes
C7 . C9 . C10 . 124.3(2) yes
C7 . C9 . F88 . 114.57(18) yes
C10 . C9 . F88 . 121.17(19) yes
C9 . C10 . C2 . 112.51(18) yes
C9 . C10 . B11 . 127.08(18) yes
C2 . C10 . B11 . 120.08(17) yes
C10 . B11 . C12 . 115.37(16) yes
C10 . B11 . C23 . 101.35(15) yes
C12 . B11 . C23 . 111.19(16) yes
C10 . B11 . C34 . 115.15(16) yes
C12 . B11 . C34 . 102.72(15) yes
C23 . B11 . C34 . 111.37(15) yes
B11 . C12 . C13 . 121.94(19) yes
B11 . C12 . C20 . 123.94(18) yes
C13 . C12 . C20 . 113.0(2) yes
C12 . C13 . F14 . 120.0(2) yes
C12 . C13 . C15 . 124.2(2) yes
F14 . C13 . C15 . 115.7(2) yes
C13 . C15 . F16 . 120.2(3) yes
C13 . C15 . C17 . 119.7(2) yes
F16 . C15 . C17 . 120.1(3) yes
C15 . C17 . F18 . 120.5(3) yes
C15 . C17 . C19 . 119.0(2) yes
F18 . C17 . C19 . 120.5(3) yes
C17 . C19 . C20 . 119.3(2) yes
C17 . C19 . F22 . 120.1(2) yes
C20 . C19 . F22 . 120.6(2) yes
C19 . C20 . C12 . 124.8(2) yes
C19 . C20 . F21 . 115.0(2) yes
C12 . C20 . F21 . 120.16(18) yes
B11 . C23 . C24 . 119.92(18) yes
B11 . C23 . C31 . 126.79(18) yes
C24 . C23 . C31 . 113.16(18) yes
C23 . C24 . F25 . 119.69(18) yes
C23 . C24 . C26 . 125.2(2) yes
F25 . C24 . C26 . 115.14(19) yes
C24 . C26 . F27 . 120.8(2) yes
C24 . C26 . C28 . 118.9(2) yes
F27 . C26 . C28 . 120.3(2) yes
C26 . C28 . F29 . 120.6(2) yes
C26 . C28 . C30 . 119.0(2) yes
F29 . C28 . C30 . 120.3(2) yes
C28 . C30 . C31 . 120.2(2) yes
C28 . C30 . F33 . 119.7(2) yes
C31 . C30 . F33 . 120.0(2) yes
C23 . C31 . C30 . 123.5(2) yes
C23 . C31 . F32 . 121.82(18) yes
C30 . C31 . F32 . 114.65(19) yes
B11 . C34 . C35 . 117.15(15) yes
B11 . C34 . H341 . 112.5 no
C35 . C34 . H341 . 108.8 no
B11 . C34 . H342 . 106.0 no
C35 . C34 . H342 . 105.0 no
H341 . C34 . H342 . 106.5 no
C34 . C35 . N36 . 110.35(15) yes
C34 . C35 . C40 . 114.90(15) yes
N36 . C35 . C40 . 107.36(15) yes
C34 . C35 . H351 . 110.2 no
N36 . C35 . H351 . 104.4 no
C40 . C35 . H351 . 109.1 no
C35 . N36 . C37 . 121.44(15) yes
C35 . N36 . C71 . 117.75(15) yes
C37 . N36 . C71 . 120.81(15) yes
N36 . C37 . N38 . 124.19(17) yes
N36 . C37 . H371 . 117.8 no
N38 . C37 . H371 . 118.0 no
C37 . N38 . C39 . 121.59(16) yes
C37 . N38 . C42 . 120.1(7) yes
C39 . N38 . C42 . 118.2(7) yes
C37 . N38 . C39 . 121.59(16) yes
C37 . N38 . C41 . 120.6(6) yes
C39 . N38 . C41 . 117.8(6) yes
N38 . C39 . C40 . 109.28(15) yes
N38 . C39 . H391 . 107.8 no
C40 . C39 . H391 . 110.4 no
N38 . C39 . H392 . 109.7 no
C40 . C39 . H392 . 110.0 no
H391 . C39 . H392 . 109.7 no
C35 . C40 . C39 . 111.46(15) yes
C35 . C40 . H402 . 109.1 no
C39 . C40 . H402 . 109.7 no
C35 . C40 . H401 . 110.3 no
C39 . C40 . H401 . 107.9 no
H402 . C40 . H401 . 108.3 no
N38 . C41 . C44 . 121.0(5) yes
N38 . C41 . C63 . 116.3(5) yes
C44 . C41 . C63 . 122.54(6) yes
N38 . C42 . C43 . 116.9(4) yes
N38 . C42 . C64 . 120.5(4) yes
C43 . C42 . C64 . 122.51(7) yes
C42 . C43 . C45 . 122.6(3) yes
C42 . C43 . C51 . 117.59(7) yes
C45 . C43 . C51 . 119.8(3) yes
C41 . C44 . C46 . 121.2(4) yes
C41 . C44 . C52 . 117.60(6) yes
C46 . C44 . C52 . 121.2(4) yes
C43 . C45 . C47 . 110.53(6) yes
C43 . C45 . C49 . 110.53(6) yes
C47 . C45 . C49 . 110.52(6) yes
C43 . C45 . H451 . 108.6 no
C47 . C45 . H451 . 107.1 no
C49 . C45 . H451 . 109.5 no
C44 . C46 . C48 . 110.51(6) yes
C44 . C46 . C50 . 110.50(6) yes
C48 . C46 . C50 . 110.50(6) yes
C44 . C46 . H461 . 109.5 no
C48 . C46 . H461 . 107.8 no
C50 . C46 . H461 . 108.0 no
C45 . C47 . H471 . 109.5 no
C45 . C47 . H472 . 110.7 no
H471 . C47 . H472 . 110.9 no
C45 . C47 . H473 . 110.6 no
H471 . C47 . H473 . 105.1 no
H472 . C47 . H473 . 109.9 no
C46 . C48 . H482 . 109.0 no
C46 . C48 . H483 . 108.4 no
H482 . C48 . H483 . 109.8 no
C46 . C48 . H481 . 110.6 no
H482 . C48 . H481 . 107.7 no
H483 . C48 . H481 . 111.3 no
C45 . C49 . H491 . 108.4 no
C45 . C49 . H493 . 109.9 no
H491 . C49 . H493 . 109.1 no
C45 . C49 . H492 . 109.4 no
H491 . C49 . H492 . 106.8 no
H493 . C49 . H492 . 113.2 no
C46 . C50 . H502 . 110.2 no
C46 . C50 . H501 . 111.5 no
H502 . C50 . H501 . 108.0 no
C46 . C50 . H503 . 110.1 no
H502 . C50 . H503 . 105.9 no
H501 . C50 . H503 . 110.9 no
C43 . C51 . C53 . 121.10(7) yes
C43 . C51 . H511 . 118.5 no
C53 . C51 . H511 . 120.4 no
C44 . C52 . C54 . 121.11(6) yes
C44 . C52 . H521 . 119.6 no
C54 . C52 . H521 . 119.3 no
C51 . C53 . C56 . 120.0(4) yes
C51 . C53 . C62 . 120.02(6) yes
C56 . C53 . C62 . 119.9(4) yes
C52 . C54 . C55 . 117.2(5) yes
C52 . C54 . C61 . 120.02(6) yes
C55 . C54 . C61 . 122.7(5) yes
C54 . C55 . C58 . 110.48(6) yes
C54 . C55 . C60 . 110.51(6) yes
C58 . C55 . C60 . 110.48(6) yes
C54 . C55 . H551 . 113.1 no
C58 . C55 . H551 . 101.6 no
C60 . C55 . H551 . 110.4 no
C53 . C56 . C57 . 110.47(6) yes
C53 . C56 . C59 . 110.52(6) yes
C57 . C56 . C59 . 110.41(6) yes
C53 . C56 . H561 . 108.6 no
C57 . C56 . H561 . 109.1 no
C59 . C56 . H561 . 107.7 no
C56 . C57 . H571 . 105.4 no
C56 . C57 . H572 . 106.7 no
H571 . C57 . H572 . 107.2 no
C56 . C57 . H573 . 110.6 no
H571 . C57 . H573 . 113.5 no
H572 . C57 . H573 . 112.9 no
C55 . C58 . H582 . 116.6 no
C55 . C58 . H583 . 108.8 no
H582 . C58 . H583 . 104.0 no
C55 . C58 . H581 . 113.9 no
H582 . C58 . H581 . 111.7 no
H583 . C58 . H581 . 99.9 no
C56 . C59 . H591 . 110.9 no
C56 . C59 . H592 . 106.8 no
H591 . C59 . H592 . 109.0 no
C56 . C59 . H593 . 111.1 no
H591 . C59 . H593 . 109.1 no
H592 . C59 . H593 . 110.0 no
C55 . C60 . H602 . 108.5 no
C55 . C60 . H603 . 108.4 no
H602 . C60 . H603 . 108.8 no
C55 . C60 . H601 . 111.9 no
H602 . C60 . H601 . 109.2 no
H603 . C60 . H601 . 110.0 no
C54 . C61 . C63 . 121.09(6) yes
C54 . C61 . H611 . 119.5 no
C63 . C61 . H611 . 119.4 no
C53 . C62 . C64 . 121.10(7) yes
C53 . C62 . H621 . 118.3 no
C64 . C62 . H621 . 120.6 no
C61 . C63 . C41 . 117.63(6) yes
C61 . C63 . C65 . 116.6(4) yes
C41 . C63 . C65 . 125.6(4) yes
C62 . C64 . C42 . 117.57(7) yes
C62 . C64 . C66 . 124.5(4) yes
C42 . C64 . C66 . 117.8(4) yes
C63 . C65 . C67 . 110.48(6) yes
C63 . C65 . C69 . 110.54(6) yes
C67 . C65 . C69 . 110.51(6) yes
C63 . C65 . H651 . 109.4 no
C67 . C65 . H651 . 109.3 no
C69 . C65 . H651 . 106.6 no
C64 . C66 . C68 . 110.48(6) yes
C64 . C66 . C70 . 110.54(6) yes
C68 . C66 . C70 . 110.51(6) yes
C64 . C66 . H661 . 110.0 no
C68 . C66 . H661 . 105.8 no
C70 . C66 . H661 . 109.4 no
C65 . C67 . H671 . 105.3 no
C65 . C67 . H672 . 110.0 no
H671 . C67 . H672 . 107.7 no
C65 . C67 . H673 . 110.2 no
H671 . C67 . H673 . 106.8 no
H672 . C67 . H673 . 116.2 no
C66 . C68 . H683 . 114.0 no
C66 . C68 . H681 . 108.0 no
H683 . C68 . H681 . 110.8 no
C66 . C68 . H682 . 109.6 no
H683 . C68 . H682 . 111.3 no
H681 . C68 . H682 . 102.7 no
C65 . C69 . H691 . 113.5 no
C65 . C69 . H692 . 110.4 no
H691 . C69 . H692 . 110.0 no
C65 . C69 . H693 . 109.5 no
H691 . C69 . H693 . 106.6 no
H692 . C69 . H693 . 106.4 no
C66 . C70 . H702 . 109.1 no
C66 . C70 . H703 . 110.7 no
H702 . C70 . H703 . 106.3 no
C66 . C70 . H701 . 110.9 no
H702 . C70 . H701 . 107.8 no
H703 . C70 . H701 . 111.7 no
N36 . C71 . C72 . 120.05(18) yes
N36 . C71 . C76 . 117.78(17) yes
C72 . C71 . C76 . 122.13(19) yes
C71 . C72 . C73 . 117.3(2) yes
C71 . C72 . C85 . 124.0(2) yes
C73 . C72 . C85 . 118.7(2) yes
C72 . C73 . C74 . 122.6(2) yes
C72 . C73 . H731 . 118.5 no
C74 . C73 . H731 . 119.0 no
C73 . C74 . C75 . 118.4(2) yes
C73 . C74 . C80 . 120.4(3) yes
C75 . C74 . C80 . 121.1(3) yes
C74 . C75 . C76 . 122.0(2) yes
C74 . C75 . H751 . 118.4 no
C76 . C75 . H751 . 119.5 no
C71 . C76 . C75 . 117.5(2) yes
C71 . C76 . C77 . 122.54(18) yes
C75 . C76 . C77 . 120.0(2) yes
C76 . C77 . C78 . 110.36(19) yes
C76 . C77 . C79 . 112.0(2) yes
C78 . C77 . C79 . 110.1(2) yes
C76 . C77 . H771 . 109.0 no
C78 . C77 . H771 . 107.9 no
C79 . C77 . H771 . 107.3 no
C77 . C78 . H782 . 110.8 no
C77 . C78 . H783 . 112.7 no
H782 . C78 . H783 . 107.5 no
C77 . C78 . H781 . 110.2 no
H782 . C78 . H781 . 107.9 no
H783 . C78 . H781 . 107.5 no
C77 . C79 . H791 . 107.8 no
C77 . C79 . H793 . 109.6 no
H791 . C79 . H793 . 109.7 no
C77 . C79 . H792 . 110.4 no
H791 . C79 . H792 . 109.7 no
H793 . C79 . H792 . 109.6 no
C74 . C80 . C82 . 109.8(4) yes
C74 . C80 . C83 . 114.5(3) yes
C82 . C80 . C83 . 114.64(7) yes
C74 . C80 . H801 . 103.6 no
C82 . C80 . H801 . 110.6 no
C83 . C80 . H801 . 102.9 no
C74 . C80 . C81 . 117.4(7) yes
C74 . C80 . C84 . 120.2(5) yes
C81 . C80 . C84 . 114.68(7) yes
C74 . C80 . H802 . 93.8 no
C81 . C80 . H802 . 74.7 no
C84 . C80 . H802 . 73.4 no
C80 . C81 . H811 . 110.4 no
C80 . C81 . H812 . 106.6 no
H811 . C81 . H812 . 109.5 no
C80 . C81 . H813 . 111.4 no
H811 . C81 . H813 . 109.5 no
H812 . C81 . H813 . 109.5 no
C80 . C82 . H821 . 108.8 no
C80 . C82 . H823 . 102.6 no
H821 . C82 . H823 . 99.3 no
C80 . C82 . H822 . 116.1 no
H821 . C82 . H822 . 118.5 no
H823 . C82 . H822 . 108.9 no
C80 . C83 . H832 . 109.9 no
C80 . C83 . H831 . 112.5 no
H832 . C83 . H831 . 115.6 no
C80 . C83 . H833 . 100.1 no
H832 . C83 . H833 . 108.1 no
H831 . C83 . H833 . 109.3 no
C80 . C84 . H841 . 110.9 no
C80 . C84 . H842 . 108.9 no
H841 . C84 . H842 . 109.5 no
C80 . C84 . H843 . 108.6 no
H841 . C84 . H843 . 109.5 no
H842 . C84 . H843 . 109.5 no
C72 . C85 . C86 . 112.7(2) yes
C72 . C85 . C87 . 110.1(2) yes
C86 . C85 . C87 . 110.2(2) yes
C72 . C85 . H851 . 109.3 no
C86 . C85 . H851 . 106.3 no
C87 . C85 . H851 . 108.1 no
C85 . C86 . H861 . 109.9 no
C85 . C86 . H862 . 108.3 no
H861 . C86 . H862 . 108.5 no
C85 . C86 . H863 . 109.7 no
H861 . C86 . H863 . 111.5 no
H862 . C86 . H863 . 109.0 no
C85 . C87 . H872 . 110.7 no
C85 . C87 . H873 . 109.6 no
H872 . C87 . H873 . 111.0 no
C85 . C87 . H871 . 108.0 no
H872 . C87 . H871 . 108.6 no
H873 . C87 . H871 . 108.9 no
N89 . C90 . C91 . 179.1(3) yes
C90 . C91 . H911 . 110.6 no
C90 . C91 . H913 . 112.2 no
H911 . C91 . H913 . 108.2 no
C90 . C91 . H912 . 109.2 no
H911 . C91 . H912 . 110.1 no
H913 . C91 . H912 . 106.5 no
N92 . C93 . C94 . 176.0(5) yes
C93 . C94 . H942 . 113.6 no
C93 . C94 . H941 . 103.6 no
H942 . C94 . H941 . 111.4 no
C93 . C94 . H943 . 111.5 no
H942 . C94 . H943 . 110.8 no
H941 . C94 . H943 . 105.4 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
C35 . H351 . C20 . 129.21 1.025 2.492 3.239(7) yes
C37 . H371 . N89 . 163.67 0.965 2.291 3.229(7) yes
C51 . H521 . C58 . 130.6(10) 0.871 2.443 3.081(7) yes
C61 . H621 . C59 . 128.3(9) 0.759 2.433 2.964(7) yes
C94 . H941 . N92 2_666 145.91(16) 1.069 2.323 3.264(7) yes
C84 . H801 . C73 . 127.2(6) 0.992 2.492 3.191(7) yes


_iucr_refine_instructions_details_constraints 
;
#
# Punched on 07/10/14 at 17:12:47
#
#LIST     12                                                                    
BLOCK SCALE X'S, U'S 
EQUIV PART(1001,OCC) PART(1002,OCC) 
WEIGHT -1 PART(1002,OCC) 
EQUIV PART(2001,OCC) PART(2002,OCC) 
WEIGHT -1 PART(2002,OCC) 
RIDE C   (  34,X'S) H   ( 341,X'S) H   ( 342,X'S) 
RIDE C   (  35,X'S) H   ( 351,X'S) 
RIDE C   (  37,X'S) H   ( 371,X'S) 
RIDE C   (  39,X'S) H   ( 391,X'S) H   ( 392,X'S) 
RIDE C   (  40,X'S) H   ( 402,X'S) H   ( 401,X'S) 
RIDE C   (  45,X'S) H   ( 451,X'S) 
RIDE C   (  46,X'S) H   ( 461,X'S) 
RIDE C   (  47,X'S) H   ( 471,X'S) H   ( 472,X'S) H   ( 473,X'S) 
RIDE C   (  48,X'S) H   ( 482,X'S) H   ( 483,X'S) H   ( 481,X'S) 
RIDE C   (  49,X'S) H   ( 491,X'S) H   ( 493,X'S) H   ( 492,X'S) 
RIDE C   (  50,X'S) H   ( 502,X'S) H   ( 501,X'S) H   ( 503,X'S) 
RIDE C   (  51,X'S) H   ( 511,X'S) 
RIDE C   (  52,X'S) H   ( 521,X'S) 
RIDE C   (  55,X'S) H   ( 551,X'S) 
RIDE C   (  56,X'S) H   ( 561,X'S) 
RIDE C   (  57,X'S) H   ( 571,X'S) H   ( 572,X'S) H   ( 573,X'S) 
RIDE C   (  58,X'S) H   ( 582,X'S) H   ( 583,X'S) H   ( 581,X'S) 
RIDE C   (  59,X'S) H   ( 591,X'S) H   ( 592,X'S) H   ( 593,X'S) 
RIDE C   (  60,X'S) H   ( 602,X'S) H   ( 603,X'S) H   ( 601,X'S) 
RIDE C   (  61,X'S) H   ( 611,X'S) 
RIDE C   (  62,X'S) H   ( 621,X'S) 
RIDE C   (  65,X'S) H   ( 651,X'S) 
RIDE C   (  66,X'S) H   ( 661,X'S) 
RIDE C   (  67,X'S) H   ( 671,X'S) H   ( 672,X'S) H   ( 673,X'S) 
RIDE C   (  68,X'S) H   ( 683,X'S) H   ( 681,X'S) H   ( 682,X'S) 
RIDE C   (  69,X'S) H   ( 691,X'S) H   ( 692,X'S) H   ( 693,X'S) 
RIDE C   (  70,X'S) H   ( 702,X'S) H   ( 703,X'S) H   ( 701,X'S) 
RIDE C   (  73,X'S) H   ( 731,X'S) 
RIDE C   (  75,X'S) H   ( 751,X'S) 
RIDE C   (  77,X'S) H   ( 771,X'S) 
RIDE C   (  78,X'S) H   ( 782,X'S) H   ( 783,X'S) H   ( 781,X'S) 
RIDE C   (  79,X'S) H   ( 791,X'S) H   ( 793,X'S) H   ( 792,X'S) 
RIDE C   (  80,X'S) H   ( 801,X'S) H   ( 802,X'S) 
RIDE C   (  81,X'S) H   ( 811,X'S) H   ( 812,X'S) H   ( 813,X'S) 
RIDE C   (  82,X'S) H   ( 821,X'S) H   ( 823,X'S) H   ( 822,X'S) 
RIDE C   (  83,X'S) H   ( 832,X'S) H   ( 831,X'S) H   ( 833,X'S) 
RIDE C   (  84,X'S) H   ( 841,X'S) H   ( 842,X'S) H   ( 843,X'S) 
RIDE C   (  85,X'S) H   ( 851,X'S) 
RIDE C   (  86,X'S) H   ( 861,X'S) H   ( 862,X'S) H   ( 863,X'S) 
RIDE C   (  87,X'S) H   ( 872,X'S) H   ( 873,X'S) H   ( 871,X'S) 
RIDE C   (  91,X'S) H   ( 911,X'S) H   ( 913,X'S) H   ( 912,X'S) 
RIDE C   (  94,X'S) H   ( 942,X'S) H   ( 941,X'S) H   ( 943,X'S) 
END                                                                             
;


_iucr_refine_instructions_details_restraints 
;
#
# Punched on 07/10/14 at 17:12:47
#
#LIST     16                                                                    
SAME  C(80)  C(82)  C(83) AND 
CONT  C(80)  C(83)  C(82) AND 
CONT  C(80)  C(81)  C(84) AND 
CONT  C(80)  C(84)  C(81) 
SIMU 0.01 C(80)  C(82)  C(83) AND 
CONT  C(80)  C(83)  C(82) AND 
CONT  C(80)  C(81)  C(84) AND 
CONT  C(80)  C(84)  C(81) 
DELU 0.01 C(80)  C(82)  C(83) AND 
CONT  C(80)  C(83)  C(82) AND 
CONT  C(80)  C(81)  C(84) AND 
CONT  C(80)  C(84)  C(81) 
SAME  C(42)  C(64)  C(62)  C(53)  C(51)  C(43)  C(42) AND 
CONT  C(42)  C(43)  C(51)  C(53)  C(62)  C(64)  C(42) AND 
CONT  C(41)  C(63)  C(61)  C(54)  C(52)  C(44)  C(41) AND 
CONT  C(41)  C(44)  C(52)  C(54)  C(61)  C(63)  C(41) 
SAME  C(56)  C(53)  C(57)  C(59) AND 
CONT  C(56)  C(57)  C(59)  C(53) AND 
CONT  C(56)  C(59)  C(53)  C(57) AND 
CONT  C(55)  C(54)  C(58)  C(60) AND 
CONT  C(55)  C(58)  C(60)  C(54) AND 
CONT  C(55)  C(60)  C(54)  C(58) AND 
CONT  C(45)  C(43)  C(47)  C(49) AND 
CONT  C(45)  C(47)  C(49)  C(43) AND 
CONT  C(45)  C(49)  C(43)  C(47) AND 
CONT  C(46)  C(44)  C(48)  C(50) AND 
CONT  C(46)  C(48)  C(50)  C(44) AND 
CONT  C(46)  C(50)  C(44)  C(48) AND 
CONT  C(66)  C(64)  C(70)  C(68) AND 
CONT  C(66)  C(70)  C(68)  C(64) AND 
CONT  C(66)  C(68)  C(64)  C(70) AND 
CONT  C(65)  C(63)  C(69)  C(67) AND 
CONT  C(65)  C(69)  C(67)  C(63) AND 
CONT  C(65)  C(67)  C(63)  C(69) 
DELU 0.01 C(42)  C(64)  C(62)  C(53)  C(51)  C(43)  C(42) AND 
CONT  C(42)  C(43)  C(51)  C(53)  C(62)  C(64)  C(42) AND 
CONT  C(41)  C(63)  C(61)  C(54)  C(52)  C(44)  C(41) AND 
CONT  C(41)  C(44)  C(52)  C(54)  C(61)  C(63)  C(41) 
DELU 0.01 C(56)  C(53)  C(57)  C(59) AND 
CONT  C(56)  C(57)  C(59)  C(53) AND 
CONT  C(56)  C(59)  C(53)  C(57) AND 
CONT  C(55)  C(54)  C(58)  C(60) AND 
CONT  C(55)  C(58)  C(60)  C(54) AND 
CONT  C(55)  C(60)  C(54)  C(58) AND 
CONT  C(45)  C(43)  C(47)  C(49) AND 
CONT  C(45)  C(47)  C(49)  C(43) AND 
CONT  C(45)  C(49)  C(43)  C(47) AND 
CONT  C(46)  C(44)  C(48)  C(50) AND 
CONT  C(46)  C(48)  C(50)  C(44) AND 
CONT  C(46)  C(50)  C(44)  C(48) AND 
CONT  C(66)  C(64)  C(70)  C(68) AND 
CONT  C(66)  C(70)  C(68)  C(64) AND 
CONT  C(66)  C(68)  C(64)  C(70) AND 
CONT  C(65)  C(63)  C(69)  C(67) AND 
CONT  C(65)  C(69)  C(67)  C(63) AND 
CONT  C(65)  C(67)  C(63)  C(69) 
SIMU 0.01 C(42)  C(64)  C(62)  C(53)  C(51)  C(43)  C(42) AND 
CONT  C(42)  C(43)  C(51)  C(53)  C(62)  C(64)  C(42) AND 
CONT  C(41)  C(63)  C(61)  C(54)  C(52)  C(44)  C(41) AND 
CONT  C(41)  C(44)  C(52)  C(54)  C(61)  C(63)  C(41) 
SIMU 0.01 C(56)  C(53)  C(57)  C(59) AND 
CONT  C(56)  C(57)  C(59)  C(53) AND 
CONT  C(56)  C(59)  C(53)  C(57) AND 
CONT  C(55)  C(54)  C(58)  C(60) AND 
CONT  C(55)  C(58)  C(60)  C(54) AND 
CONT  C(55)  C(60)  C(54)  C(58) AND 
CONT  C(45)  C(43)  C(47)  C(49) AND 
CONT  C(45)  C(47)  C(49)  C(43) AND 
CONT  C(45)  C(49)  C(43)  C(47) AND 
CONT  C(46)  C(44)  C(48)  C(50) AND 
CONT  C(46)  C(48)  C(50)  C(44) AND 
CONT  C(46)  C(50)  C(44)  C(48) AND 
CONT  C(66)  C(64)  C(70)  C(68) AND 
CONT  C(66)  C(70)  C(68)  C(64) AND 
CONT  C(66)  C(68)  C(64)  C(70) AND 
CONT  C(65)  C(63)  C(69)  C(67) AND 
CONT  C(65)  C(69)  C(67)  C(63) AND 
CONT  C(65)  C(67)  C(63)  C(69) 
END                                                                             
;
####################################################################### 
# 
# 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_374RMRT15
_database_code_depnum_ccdc_archive 'CCDC 1838454'
_audit_update_record             
;
2018-04-19 deposited with the CCDC.
2018-05-11 downloaded from the CCDC.
;
_audit_creation_date             2015-04-14
_audit_creation_method           CRYSTALS_ver_14.43

_oxford_structure_analysis_title '374RMRT15 in P 21/n'
_chemical_name_systematic        .
_chemical_melting_point          .


_cell_length_a                   19.6076(2)
_cell_length_b                   10.15290(10)
_cell_length_c                   35.4924(3)
_cell_angle_alpha                90
_cell_angle_beta                 93.2699(8)
_cell_angle_gamma                90
_cell_volume                     7054.11(12)

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n '
_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 0.0181 0.0091 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'
Cu -1.9646 0.5888 13.3380 3.5828 7.1676 0.2470 5.6158 11.3966 1.6735 64.8126
1.1910 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Cl 0.3639 0.7018 11.4604 0.0104 7.1964 1.1662 6.2556 18.5194 1.6455 47.7784
-9.5574 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
F 0.0727 0.0534 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 0.2955 0.4335 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'
N 0.0311 0.0180 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'
B 0.0090 0.0039 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 = C60 H60 B0.50 Cl1.50 Cu1.50 F22.50 N0.50 P1.50 
# Dc =      1.33 Fooo =   2776.00 Mu =     22.76 M =   1415.96
# Found Formula = C70 H59 B1 Cl1 Cu1 F15 N2 P1 
# Dc =      1.27 FOOO =   2776.00 Mu =     16.89 M =   1354.00

_chemical_formula_sum            'C70 H59 B1 Cl1 Cu1 F15 N2 P1'
_chemical_formula_moiety         'C70 H59 B1 Cl1 Cu1 F15 N2 P1'
_chemical_compound_source        .
_chemical_formula_weight         1354.00


_cell_measurement_reflns_used    22706
_cell_measurement_theta_min      3
_cell_measurement_theta_max      76
_cell_measurement_temperature    150

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_min          0.210
_exptl_crystal_size_mid          0.320
_exptl_crystal_size_max          0.360

_exptl_crystal_density_diffrn    1.275
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             2776
_exptl_absorpt_coefficient_mu    1.689

# Sheldrick geometric approximatio 0.58 0.70 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlis, (Oxford Diffraction, 2002)'
_exptl_absorpt_correction_T_min  0.58
_exptl_absorpt_correction_T_max  0.70
_diffrn_measurement_device_type  'Oxford Diffraction SuperNova'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54180
_diffrn_measurement_method       ω

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'SuperNova, (Oxford Diffraction, 2010)'
_computing_cell_refinement       'CrysAlis, (Oxford Diffraction, 2002)'
_computing_data_reduction        'CrysAlis, (Oxford Diffraction, 2002)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_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      150
_diffrn_reflns_number            14627
_reflns_number_total             14627
_diffrn_reflns_av_R_equivalents  0.102
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 14627 
# Theoretical number of reflections is about 29504 


_diffrn_reflns_theta_min         4.260
_diffrn_reflns_theta_max         76.118
_diffrn_measured_fraction_theta_max 0.991

_diffrn_reflns_theta_full        74.595
_diffrn_measured_fraction_theta_full 0.996


_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       44
_reflns_limit_h_min              -24
_reflns_limit_h_max              24
_reflns_limit_k_min              0
_reflns_limit_k_max              12
_reflns_limit_l_min              0
_reflns_limit_l_max              44

_oxford_diffrn_Wilson_B_factor   2.38
_oxford_diffrn_Wilson_scale      0.28

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

_refine_diff_density_min         -1.15
_refine_diff_density_max         1.15


# 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 
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_refine_ls_number_reflns         14575
_refine_ls_number_restraints     49
_refine_ls_number_parameters     820
_oxford_refine_ls_R_factor_ref   0.0640
_refine_ls_wR_factor_ref         0.1742
_refine_ls_goodness_of_fit_ref   1.0008
_refine_ls_shift/su_max          0.0021585
_refine_ls_shift/su_mean         0.0000522


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        14575
_refine_ls_R_factor_all          0.0640
_refine_ls_wR_factor_all         0.1742

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                13345
_refine_ls_R_factor_gt           0.0611
_refine_ls_wR_factor_gt          0.1698

# 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 Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    noref #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.13P)² + 2.22P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;

# 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
Cu1 Cu 0.781448(13) 0.62602(3) 0.597471(7) 0.0234 1.0000 Uani . . . . . .
Cl2 Cl 0.79759(3) 0.72314(5) 0.649516(13) 0.0363 1.0000 Uani . . . . . .
C3 C 0.77690(9) 0.54254(18) 0.55005(5) 0.0201 1.0000 Uani . . . . . .
N4 N 0.83405(7) 0.50253(16) 0.53416(4) 0.0221 1.0000 Uani . . . . . .
C5 C 0.89805(9) 0.4885(2) 0.55536(5) 0.0247 1.0000 Uani . . . . . .
C6 C 0.94887(10) 0.5835(2) 0.55095(6) 0.0299 1.0000 Uani . . . . . .
C7 C 1.01077(11) 0.5678(3) 0.57216(7) 0.0410 1.0000 Uani . . . . . .
C8 C 1.02110(11) 0.4635(3) 0.59672(7) 0.0461 1.0000 Uani . . . . . .
C9 C 0.97039(12) 0.3706(3) 0.60037(7) 0.0409 1.0000 Uani . . . . . .
C10 C 0.90766(10) 0.3803(2) 0.57969(6) 0.0295 1.0000 Uani . . . . . .
C11 C 0.85277(11) 0.2782(2) 0.58463(6) 0.0332 1.0000 Uani . . . . . .
C12 C 0.83111(14) 0.2778(3) 0.62539(7) 0.0443 1.0000 Uani . . . . . .
C13 C 0.87616(17) 0.1415(3) 0.57262(10) 0.0535 1.0000 Uani . . . . . .
C14 C 0.93618(11) 0.7028(2) 0.52551(7) 0.0344 1.0000 Uani . . . . . .
C15 C 0.9145(2) 0.8198(3) 0.54861(11) 0.0640 1.0000 Uani . . . . . .
C16 C 0.99709(14) 0.7391(3) 0.50292(9) 0.0474 1.0000 Uani . . . . . .
C17 C 0.81885(9) 0.4312(2) 0.49841(5) 0.0243 1.0000 Uani . . . . . .
C18 C 0.74585(9) 0.47669(19) 0.48752(5) 0.0210 1.0000 Uani . . . . . .
N19 N 0.72412(7) 0.51882(16) 0.52572(4) 0.0203 1.0000 Uani . . . . . .
C20 C 0.65530(9) 0.56010(18) 0.53130(5) 0.0209 1.0000 Uani . . . . . .
C21 C 0.61012(9) 0.4719(2) 0.54760(5) 0.0249 1.0000 Uani . . . . . .
C22 C 0.54221(10) 0.5107(2) 0.54939(6) 0.0330 1.0000 Uani . . . . . .
C23 C 0.52009(10) 0.6309(3) 0.53529(7) 0.0371 1.0000 Uani . . . . . .
C24 C 0.56532(12) 0.7183(2) 0.52054(6) 0.0355 1.0000 Uani . . . . . .
C25 C 0.63428(10) 0.6852(2) 0.51831(5) 0.0272 1.0000 Uani . . . . . .
C26 C 0.68426(12) 0.7848(2) 0.50376(6) 0.0336 1.0000 Uani . . . . . .
C27 C 0.66527(17) 0.8239(3) 0.46319(7) 0.0495 1.0000 Uani . . . . . .
C28 C 0.68961(19) 0.9050(3) 0.53009(8) 0.0553 1.0000 Uani . . . . . .
C29 C 0.63439(10) 0.3431(2) 0.56517(6) 0.0294 1.0000 Uani . . . . . .
C30 C 0.58464(14) 0.2297(3) 0.55809(7) 0.0430 1.0000 Uani . . . . . .
C31 C 0.64814(15) 0.3626(3) 0.60785(7) 0.0460 1.0000 Uani . . . . . .
C32 C 0.69838(9) 0.37430(19) 0.46872(5) 0.0222 1.0000 Uani . . . . . .
B33 B 0.71070(10) 0.3353(2) 0.42445(6) 0.0212 1.0000 Uani . . . . . .
C34 C 0.70507(10) 0.4769(2) 0.40118(5) 0.0260 1.0000 Uani . . . . . .
C35 C 0.75940(11) 0.5638(2) 0.39856(6) 0.0304 1.0000 Uani . . . . . .
F36 F 0.82133(6) 0.53176(14) 0.41459(4) 0.0359 1.0000 Uani . . . . . .
C37 C 0.75547(14) 0.6859(3) 0.38118(7) 0.0421 1.0000 Uani . . . . . .
F38 F 0.81113(10) 0.76280(17) 0.38008(6) 0.0611 1.0000 Uani . . . . . .
C39 C 0.69347(17) 0.7287(3) 0.36557(8) 0.0484 1.0000 Uani . . . . . .
F40 F 0.68797(13) 0.84724(19) 0.34870(7) 0.0746 1.0000 Uani . . . . . .
C41 C 0.63698(15) 0.6496(3) 0.36829(7) 0.0445 1.0000 Uani . . . . . .
C42 C 0.64388(11) 0.5288(2) 0.38602(6) 0.0335 1.0000 Uani . . . . . .
F43 F 0.58473(6) 0.46061(15) 0.38820(5) 0.0436 1.0000 Uani . . . . . .
F44 F 0.57567(10) 0.6910(2) 0.35398(6) 0.0661 1.0000 Uani . . . . . .
C45 C 0.78195(9) 0.25036(19) 0.41778(5) 0.0231 1.0000 Uani . . . . . .
C46 C 0.82225(10) 0.2585(2) 0.38660(6) 0.0284 1.0000 Uani . . . . . .
F47 F 0.81167(7) 0.35247(14) 0.36019(4) 0.0375 1.0000 Uani . . . . . .
C48 C 0.87443(11) 0.1711(3) 0.37973(7) 0.0357 1.0000 Uani . . . . . .
F49 F 0.91099(8) 0.18618(18) 0.34889(5) 0.0525 1.0000 Uani . . . . . .
C50 C 0.88987(11) 0.0691(3) 0.40405(7) 0.0380 1.0000 Uani . . . . . .
F51 F 0.94025(8) -0.01558(19) 0.39759(6) 0.0586 1.0000 Uani . . . . . .
C52 C 0.85205(11) 0.0550(2) 0.43538(7) 0.0359 1.0000 Uani . . . . . .
C53 C 0.80018(10) 0.1447(2) 0.44112(6) 0.0274 1.0000 Uani . . . . . .
F54 F 0.76468(7) 0.11912(14) 0.47195(4) 0.0372 1.0000 Uani . . . . . .
F55 F 0.86516(9) -0.04380(17) 0.45950(5) 0.0546 1.0000 Uani . . . . . .
C56 C 0.65142(9) 0.22928(19) 0.40751(5) 0.0242 1.0000 Uani . . . . . .
C57 C 0.60822(10) 0.1542(2) 0.42846(6) 0.0256 1.0000 Uani . . . . . .
F58 F 0.60950(6) 0.16156(13) 0.46646(3) 0.0310 1.0000 Uani . . . . . .
C59 C 0.55984(10) 0.0665(2) 0.41285(7) 0.0305 1.0000 Uani . . . . . .
F60 F 0.51809(7) 0.00201(15) 0.43534(5) 0.0436 1.0000 Uani . . . . . .
C61 C 0.55460(11) 0.0463(2) 0.37475(7) 0.0351 1.0000 Uani . . . . . .
F62 F 0.50851(8) -0.03929(15) 0.35931(5) 0.0473 1.0000 Uani . . . . . .
C63 C 0.59705(12) 0.1152(2) 0.35229(7) 0.0358 1.0000 Uani . . . . . .
C64 C 0.64348(11) 0.2038(2) 0.36901(6) 0.0304 1.0000 Uani . . . . . .
F65 F 0.68244(8) 0.26890(16) 0.34492(4) 0.0427 1.0000 Uani . . . . . .
F66 F 0.59203(9) 0.09881(19) 0.31476(4) 0.0533 1.0000 Uani . . . . . .
P67 P 0.88342(2) 0.34662(5) 0.749045(14) 0.0253 1.0000 Uani D . . . . .
C68 C 0.93201(10) 0.4898(2) 0.73876(6) 0.0274 1.0000 Uani . . . . . .
C69 C 0.93861(11) 0.5292(2) 0.70129(6) 0.0328 1.0000 Uani . . . . . .
C70 C 0.97689(13) 0.6392(3) 0.69355(7) 0.0386 1.0000 Uani . . . . . .
C71 C 1.00996(13) 0.7088(3) 0.72301(8) 0.0434 1.0000 Uani . . . . . .
C72 C 1.00403(13) 0.6705(3) 0.75989(7) 0.0405 1.0000 Uani . . . . . .
C73 C 0.96510(11) 0.5607(2) 0.76822(6) 0.0329 1.0000 Uani . . . . . .
C74 C 0.79350(10) 0.3695(2) 0.73784(6) 0.0256 1.0000 Uani . . . . . .
C75 C 0.77064(11) 0.4562(2) 0.70943(5) 0.0277 1.0000 Uani . . . . . .
C76 C 0.70149(11) 0.4634(2) 0.69909(6) 0.0325 1.0000 Uani . . . . . .
C77 C 0.65518(11) 0.3836(2) 0.71683(7) 0.0359 1.0000 Uani . . . . . .
C78 C 0.67787(11) 0.2990(2) 0.74551(7) 0.0356 1.0000 Uani . . . . . .
C79 C 0.74702(11) 0.2914(2) 0.75626(6) 0.0314 1.0000 Uani . . . . . .
C80 C 0.89444(11) 0.3087(2) 0.79830(6) 0.0341 1.0000 Uani D . . . . .
C81 C 0.93789(12) 0.2076(3) 0.81073(8) 0.0446 1.0000 Uani D . . . . .
C82 C 0.94494(15) 0.1824(4) 0.84970(10) 0.0619 1.0000 Uani D . . . . .
C83 C 0.90953(17) 0.2555(4) 0.87474(8) 0.0643 1.0000 Uani D . . . . .
C84 C 0.86740(17) 0.3554(4) 0.86235(8) 0.0606 1.0000 Uani D . . . . .
C85 C 0.85913(14) 0.3828(3) 0.82382(7) 0.0455 1.0000 Uani D . . . . .
C86 C 0.91282(11) 0.2134(2) 0.72108(6) 0.0319 1.0000 Uani . . . . . .
C87 C 0.86911(13) 0.1093(2) 0.71099(7) 0.0366 1.0000 Uani . . . . . .
C88 C 0.89177(16) 0.0083(2) 0.68819(8) 0.0457 1.0000 Uani . . . . . .
C89 C 0.95724(17) 0.0112(3) 0.67580(8) 0.0508 1.0000 Uani . . . . . .
C90 C 1.00142(15) 0.1136(3) 0.68603(9) 0.0524 1.0000 Uani . . . . . .
C91 C 0.97966(13) 0.2143(3) 0.70864(8) 0.0435 1.0000 Uani . . . . . .
H71 H 1.0458 0.6316 0.5702 0.0487 1.0000 Uiso . . . . . .
H81 H 1.0638 0.4548 0.6112 0.0536 1.0000 Uiso . . . . . .
H91 H 0.9789 0.2973 0.6167 0.0491 1.0000 Uiso . . . . . .
H111 H 0.8114 0.3022 0.5671 0.0386 1.0000 Uiso . . . . . .
H121 H 0.7956 0.2141 0.6299 0.0669 1.0000 Uiso . . . . . .
H123 H 0.8699 0.2596 0.6439 0.0665 1.0000 Uiso . . . . . .
H122 H 0.8138 0.3666 0.6312 0.0669 1.0000 Uiso . . . . . .
H131 H 0.8414 0.0774 0.5768 0.0818 1.0000 Uiso . . . . . .
H132 H 0.9170 0.1180 0.5887 0.0817 1.0000 Uiso . . . . . .
H133 H 0.8864 0.1410 0.5461 0.0823 1.0000 Uiso . . . . . .
H141 H 0.8962 0.6789 0.5065 0.0406 1.0000 Uiso . . . . . .
H151 H 0.9086 0.8954 0.5324 0.0990 1.0000 Uiso . . . . . .
H153 H 0.9519 0.8386 0.5683 0.0990 1.0000 Uiso . . . . . .
H152 H 0.8719 0.7987 0.5604 0.0996 1.0000 Uiso . . . . . .
H161 H 0.9857 0.8111 0.4851 0.0733 1.0000 Uiso . . . . . .
H162 H 1.0366 0.7649 0.5203 0.0733 1.0000 Uiso . . . . . .
H163 H 1.0100 0.6619 0.4885 0.0732 1.0000 Uiso . . . . . .
H171 H 0.8516 0.4537 0.4793 0.0311 1.0000 Uiso . . . . . .
H172 H 0.8205 0.3345 0.5039 0.0296 1.0000 Uiso . . . . . .
H181 H 0.7463 0.5569 0.4709 0.0261 1.0000 Uiso . . . . . .
H221 H 0.5108 0.4524 0.5604 0.0397 1.0000 Uiso . . . . . .
H231 H 0.4726 0.6541 0.5357 0.0426 1.0000 Uiso . . . . . .
H241 H 0.5496 0.8021 0.5115 0.0426 1.0000 Uiso . . . . . .
H261 H 0.7312 0.7442 0.5047 0.0401 1.0000 Uiso . . . . . .
H271 H 0.6985 0.8831 0.4539 0.0742 1.0000 Uiso . . . . . .
H272 H 0.6193 0.8683 0.4619 0.0738 1.0000 Uiso . . . . . .
H273 H 0.6611 0.7454 0.4469 0.0739 1.0000 Uiso . . . . . .
H281 H 0.7216 0.9702 0.5216 0.0831 1.0000 Uiso . . . . . .
H282 H 0.7060 0.8767 0.5558 0.0828 1.0000 Uiso . . . . . .
H283 H 0.6455 0.9453 0.5313 0.0831 1.0000 Uiso . . . . . .
H291 H 0.6787 0.3173 0.5546 0.0356 1.0000 Uiso . . . . . .
H302 H 0.6033 0.1497 0.5706 0.0648 1.0000 Uiso . . . . . .
H301 H 0.5412 0.2503 0.5687 0.0656 1.0000 Uiso . . . . . .
H303 H 0.5746 0.2151 0.5310 0.0649 1.0000 Uiso . . . . . .
H312 H 0.6649 0.2809 0.6195 0.0695 1.0000 Uiso . . . . . .
H311 H 0.6830 0.4314 0.6119 0.0693 1.0000 Uiso . . . . . .
H313 H 0.6058 0.3878 0.6187 0.0691 1.0000 Uiso . . . . . .
H321 H 0.7013 0.2935 0.4846 0.0278 1.0000 Uiso . . . . . .
H322 H 0.6520 0.4087 0.4685 0.0280 1.0000 Uiso . . . . . .
H691 H 0.9155 0.4801 0.6801 0.0396 1.0000 Uiso . . . . . .
H701 H 0.9802 0.6677 0.6682 0.0459 1.0000 Uiso . . . . . .
H711 H 1.0375 0.7844 0.7173 0.0502 1.0000 Uiso . . . . . .
H721 H 1.0272 0.7167 0.7803 0.0487 1.0000 Uiso . . . . . .
H731 H 0.9615 0.5332 0.7942 0.0399 1.0000 Uiso . . . . . .
H751 H 0.8014 0.5088 0.6973 0.0336 1.0000 Uiso . . . . . .
H761 H 0.6858 0.5222 0.6799 0.0401 1.0000 Uiso . . . . . .
H771 H 0.6083 0.3881 0.7083 0.0436 1.0000 Uiso . . . . . .
H781 H 0.6465 0.2460 0.7581 0.0437 1.0000 Uiso . . . . . .
H791 H 0.7623 0.2361 0.7764 0.0379 1.0000 Uiso . . . . . .
H811 H 0.9624 0.1567 0.7929 0.0547 1.0000 Uiso . . . . . .
H821 H 0.9753 0.1127 0.8583 0.0746 1.0000 Uiso . . . . . .
H831 H 0.9149 0.2370 0.9012 0.0793 1.0000 Uiso . . . . . .
H841 H 0.8444 0.4099 0.8801 0.0752 1.0000 Uiso . . . . . .
H851 H 0.8284 0.4528 0.8143 0.0546 1.0000 Uiso . . . . . .
H871 H 0.8224 0.1095 0.7188 0.0445 1.0000 Uiso . . . . . .
H881 H 0.8616 -0.0641 0.6804 0.0556 1.0000 Uiso . . . . . .
H891 H 0.9718 -0.0594 0.6602 0.0602 1.0000 Uiso . . . . . .
H901 H 1.0472 0.1141 0.6783 0.0639 1.0000 Uiso . . . . . .
H911 H 1.0097 0.2865 0.7163 0.0519 1.0000 Uiso . . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          2.237(17)
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
Cu1 . Cl2 . 2.1019(5) yes
Cu1 . C3 . 1.8820(18) yes
C3 . N4 . 1.346(2) yes
C3 . N19 . 1.331(2) yes
N4 . C5 . 1.433(2) yes
N4 . C17 . 1.477(2) yes
C5 . C6 . 1.402(3) yes
C5 . C10 . 1.403(3) yes
C6 . C7 . 1.400(3) yes
C6 . C14 . 1.523(3) yes
C7 . C8 . 1.379(4) yes
C7 . H71 . 0.950 no
C8 . C9 . 1.383(4) yes
C8 . H81 . 0.961 no
C9 . C10 . 1.399(3) yes
C9 . H91 . 0.952 no
C10 . C11 . 1.512(3) yes
C11 . C12 . 1.531(3) yes
C11 . C13 . 1.529(4) yes
C11 . H111 . 1.023 no
C12 . H121 . 0.970 no
C12 . H123 . 0.992 no
C12 . H122 . 0.990 no
C13 . H131 . 0.960 no
C13 . H132 . 0.986 no
C13 . H133 . 0.974 no
C14 . C15 . 1.518(4) yes
C14 . C16 . 1.521(3) yes
C14 . H141 . 1.034 no
C15 . H151 . 0.961 no
C15 . H153 . 1.001 no
C15 . H152 . 0.978 no
C16 . H161 . 0.985 no
C16 . H162 . 0.998 no
C16 . H163 . 0.978 no
C17 . C18 . 1.532(2) yes
C17 . H171 . 0.986 no
C17 . H172 . 1.002 no
C18 . N19 . 1.506(2) yes
C18 . C32 . 1.524(2) yes
C18 . H181 . 1.006 no
N19 . C20 . 1.438(2) yes
C20 . C21 . 1.407(3) yes
C20 . C25 . 1.405(3) yes
C21 . C22 . 1.394(3) yes
C21 . C29 . 1.514(3) yes
C22 . C23 . 1.380(4) yes
C22 . H221 . 0.954 no
C23 . C24 . 1.378(4) yes
C23 . H231 . 0.960 no
C24 . C25 . 1.400(3) yes
C24 . H241 . 0.954 no
C25 . C26 . 1.519(3) yes
C26 . C27 . 1.519(3) yes
C26 . C28 . 1.537(3) yes
C26 . H261 . 1.008 no
C27 . H271 . 0.959 no
C27 . H272 . 1.007 no
C27 . H273 . 0.985 no
C28 . H281 . 0.971 no
C28 . H282 . 0.993 no
C28 . H283 . 0.959 no
C29 . C30 . 1.521(3) yes
C29 . C31 . 1.536(3) yes
C29 . H291 . 0.999 no
C30 . H302 . 0.986 no
C30 . H301 . 0.973 no
C30 . H303 . 0.983 no
C31 . H312 . 0.975 no
C31 . H311 . 0.982 no
C31 . H313 . 0.970 no
C32 . B33 . 1.652(3) yes
C32 . H321 . 0.995 no
C32 . H322 . 0.973 no
B33 . C34 . 1.658(3) yes
B33 . C45 . 1.670(3) yes
B33 . C56 . 1.671(3) yes
C34 . C35 . 1.390(3) yes
C34 . C42 . 1.390(3) yes
C35 . F36 . 1.351(2) yes
C35 . C37 . 1.386(3) yes
C37 . F38 . 1.344(3) yes
C37 . C39 . 1.377(4) yes
C39 . F40 . 1.346(3) yes
C39 . C41 . 1.376(4) yes
C41 . C42 . 1.382(4) yes
C41 . F44 . 1.345(3) yes
C42 . F43 . 1.357(3) yes
C45 . C46 . 1.399(3) yes
C45 . C53 . 1.389(3) yes
C46 . F47 . 1.346(3) yes
C46 . C48 . 1.386(3) yes
C48 . F49 . 1.351(3) yes
C48 . C50 . 1.371(4) yes
C50 . F51 . 1.339(3) yes
C50 . C52 . 1.379(3) yes
C52 . C53 . 1.389(3) yes
C52 . F55 . 1.334(3) yes
C53 . F54 . 1.355(2) yes
C56 . C57 . 1.387(3) yes
C56 . C64 . 1.390(3) yes
C57 . F58 . 1.350(2) yes
C57 . C59 . 1.393(3) yes
C59 . F60 . 1.346(3) yes
C59 . C61 . 1.366(3) yes
C61 . F62 . 1.348(2) yes
C61 . C63 . 1.376(4) yes
C63 . C64 . 1.389(3) yes
C63 . F66 . 1.340(3) yes
C64 . F65 . 1.351(3) yes
P67 . C68 . 1.787(2) yes
P67 . C74 . 1.8001(19) yes
P67 . C80 . 1.791(2) yes
P67 . C86 . 1.792(2) yes
C68 . C69 . 1.402(3) yes
C68 . C73 . 1.398(3) yes
C69 . C70 . 1.382(3) yes
C69 . H691 . 0.991 no
C70 . C71 . 1.391(4) yes
C70 . H701 . 0.950 no
C71 . C72 . 1.376(4) yes
C71 . H711 . 0.967 no
C72 . C73 . 1.393(3) yes
C72 . H721 . 0.956 no
C73 . H731 . 0.969 no
C74 . C75 . 1.393(3) yes
C74 . C79 . 1.398(3) yes
C75 . C76 . 1.386(3) yes
C75 . H751 . 0.929 no
C76 . C77 . 1.394(3) yes
C76 . H761 . 0.943 no
C77 . C78 . 1.386(4) yes
C77 . H771 . 0.952 no
C78 . C79 . 1.390(3) yes
C78 . H781 . 0.948 no
C79 . H791 . 0.944 no
C80 . C81 . 1.389(3) yes
C80 . C85 . 1.392(4) yes
C81 . C82 . 1.406(4) yes
C81 . H811 . 0.965 no
C82 . C83 . 1.376(6) yes
C82 . H821 . 0.964 no
C83 . C84 . 1.364(6) yes
C83 . H831 . 0.958 no
C84 . C85 . 1.396(4) yes
C84 . H841 . 0.969 no
C85 . H851 . 0.980 no
C86 . C87 . 1.394(3) yes
C86 . C91 . 1.407(3) yes
C87 . C88 . 1.395(4) yes
C87 . H871 . 0.973 no
C88 . C89 . 1.381(4) yes
C88 . H881 . 0.973 no
C89 . C90 . 1.389(5) yes
C89 . H891 . 0.958 no
C90 . C91 . 1.382(4) yes
C90 . H901 . 0.954 no
C91 . H911 . 0.970 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
Cl2 . Cu1 . C3 . 173.87(6) yes
Cu1 . C3 . N4 . 120.83(12) yes
Cu1 . C3 . N19 . 131.07(13) yes
N4 . C3 . N19 . 107.97(15) yes
C3 . N4 . C5 . 122.36(15) yes
C3 . N4 . C17 . 112.09(14) yes
C5 . N4 . C17 . 122.02(15) yes
N4 . C5 . C6 . 118.66(18) yes
N4 . C5 . C10 . 118.95(18) yes
C6 . C5 . C10 . 122.39(18) yes
C5 . C6 . C7 . 117.5(2) yes
C5 . C6 . C14 . 121.35(17) yes
C7 . C6 . C14 . 121.1(2) yes
C6 . C7 . C8 . 121.2(2) yes
C6 . C7 . H71 . 119.5 no
C8 . C7 . H71 . 119.2 no
C7 . C8 . C9 . 120.2(2) yes
C7 . C8 . H81 . 120.1 no
C9 . C8 . H81 . 119.8 no
C8 . C9 . C10 . 121.2(2) yes
C8 . C9 . H91 . 119.3 no
C10 . C9 . H91 . 119.5 no
C5 . C10 . C9 . 117.5(2) yes
C5 . C10 . C11 . 122.46(18) yes
C9 . C10 . C11 . 120.0(2) yes
C10 . C11 . C12 . 110.4(2) yes
C10 . C11 . C13 . 111.3(2) yes
C12 . C11 . C13 . 111.4(2) yes
C10 . C11 . H111 . 108.1 no
C12 . C11 . H111 . 108.7 no
C13 . C11 . H111 . 106.7 no
C11 . C12 . H121 . 113.4 no
C11 . C12 . H123 . 112.4 no
H121 . C12 . H123 . 107.3 no
C11 . C12 . H122 . 108.2 no
H121 . C12 . H122 . 108.4 no
H123 . C12 . H122 . 106.9 no
C11 . C13 . H131 . 110.2 no
C11 . C13 . H132 . 107.7 no
H131 . C13 . H132 . 107.8 no
C11 . C13 . H133 . 110.9 no
H131 . C13 . H133 . 109.5 no
H132 . C13 . H133 . 110.7 no
C6 . C14 . C15 . 110.1(2) yes
C6 . C14 . C16 . 113.49(19) yes
C15 . C14 . C16 . 110.3(2) yes
C6 . C14 . H141 . 107.1 no
C15 . C14 . H141 . 108.1 no
C16 . C14 . H141 . 107.5 no
C14 . C15 . H151 . 109.3 no
C14 . C15 . H153 . 108.0 no
H151 . C15 . H153 . 108.8 no
C14 . C15 . H152 . 109.4 no
H151 . C15 . H152 . 110.7 no
H153 . C15 . H152 . 110.7 no
C14 . C16 . H161 . 111.3 no
C14 . C16 . H162 . 110.1 no
H161 . C16 . H162 . 110.0 no
C14 . C16 . H163 . 108.5 no
H161 . C16 . H163 . 108.3 no
H162 . C16 . H163 . 108.6 no
N4 . C17 . C18 . 102.05(14) yes
N4 . C17 . H171 . 111.6 no
C18 . C17 . H171 . 113.2 no
N4 . C17 . H172 . 108.1 no
C18 . C17 . H172 . 111.3 no
H171 . C17 . H172 . 110.3 no
C17 . C18 . N19 . 99.60(13) yes
C17 . C18 . C32 . 116.32(15) yes
N19 . C18 . C32 . 113.01(14) yes
C17 . C18 . H181 . 110.7 no
N19 . C18 . H181 . 108.0 no
C32 . C18 . H181 . 108.7 no
C18 . N19 . C3 . 112.71(14) yes
C18 . N19 . C20 . 121.53(14) yes
C3 . N19 . C20 . 123.97(15) yes
N19 . C20 . C21 . 119.29(16) yes
N19 . C20 . C25 . 118.58(17) yes
C21 . C20 . C25 . 122.03(17) yes
C20 . C21 . C22 . 117.69(19) yes
C20 . C21 . C29 . 121.91(16) yes
C22 . C21 . C29 . 120.26(19) yes
C21 . C22 . C23 . 121.0(2) yes
C21 . C22 . H221 . 118.9 no
C23 . C22 . H221 . 120.1 no
C22 . C23 . C24 . 120.74(19) yes
C22 . C23 . H231 . 119.8 no
C24 . C23 . H231 . 119.5 no
C23 . C24 . C25 . 120.8(2) yes
C23 . C24 . H241 . 119.9 no
C25 . C24 . H241 . 119.3 no
C20 . C25 . C24 . 117.7(2) yes
C20 . C25 . C26 . 122.04(18) yes
C24 . C25 . C26 . 120.3(2) yes
C25 . C26 . C27 . 111.6(2) yes
C25 . C26 . C28 . 110.16(19) yes
C27 . C26 . C28 . 111.9(2) yes
C25 . C26 . H261 . 108.8 no
C27 . C26 . H261 . 108.3 no
C28 . C26 . H261 . 105.9 no
C26 . C27 . H271 . 110.8 no
C26 . C27 . H272 . 109.3 no
H271 . C27 . H272 . 109.2 no
C26 . C27 . H273 . 110.6 no
H271 . C27 . H273 . 109.8 no
H272 . C27 . H273 . 107.0 no
C26 . C28 . H281 . 112.1 no
C26 . C28 . H282 . 109.7 no
H281 . C28 . H282 . 107.5 no
C26 . C28 . H283 . 109.6 no
H281 . C28 . H283 . 108.8 no
H282 . C28 . H283 . 109.2 no
C21 . C29 . C30 . 113.74(18) yes
C21 . C29 . C31 . 109.16(18) yes
C30 . C29 . C31 . 109.60(19) yes
C21 . C29 . H291 . 109.3 no
C30 . C29 . H291 . 107.6 no
C31 . C29 . H291 . 107.2 no
C29 . C30 . H302 . 109.3 no
C29 . C30 . H301 . 109.9 no
H302 . C30 . H301 . 108.3 no
C29 . C30 . H303 . 111.5 no
H302 . C30 . H303 . 111.4 no
H301 . C30 . H303 . 106.3 no
C29 . C31 . H312 . 110.2 no
C29 . C31 . H311 . 108.4 no
H312 . C31 . H311 . 109.2 no
C29 . C31 . H313 . 108.7 no
H312 . C31 . H313 . 109.3 no
H311 . C31 . H313 . 111.0 no
C18 . C32 . B33 . 117.48(15) yes
C18 . C32 . H321 . 107.5 no
B33 . C32 . H321 . 109.5 no
C18 . C32 . H322 . 107.8 no
B33 . C32 . H322 . 105.3 no
H321 . C32 . H322 . 108.9 no
C32 . B33 . C34 . 104.89(15) yes
C32 . B33 . C45 . 115.30(14) yes
C34 . B33 . C45 . 114.18(15) yes
C32 . B33 . C56 . 111.12(15) yes
C34 . B33 . C56 . 110.74(14) yes
C45 . B33 . C56 . 100.75(14) yes
B33 . C34 . C35 . 123.62(17) yes
B33 . C34 . C42 . 123.56(18) yes
C35 . C34 . C42 . 112.4(2) yes
C34 . C35 . F36 . 119.55(19) yes
C34 . C35 . C37 . 125.1(2) yes
F36 . C35 . C37 . 115.4(2) yes
C35 . C37 . F38 . 120.5(2) yes
C35 . C37 . C39 . 119.1(2) yes
F38 . C37 . C39 . 120.3(2) yes
C37 . C39 . F40 . 120.5(3) yes
C37 . C39 . C41 . 118.9(2) yes
F40 . C39 . C41 . 120.6(3) yes
C39 . C41 . C42 . 119.5(2) yes
C39 . C41 . F44 . 119.8(2) yes
C42 . C41 . F44 . 120.7(3) yes
C34 . C42 . C41 . 124.9(2) yes
C34 . C42 . F43 . 120.4(2) yes
C41 . C42 . F43 . 114.7(2) yes
B33 . C45 . C46 . 126.62(18) yes
B33 . C45 . C53 . 120.21(16) yes
C46 . C45 . C53 . 112.30(18) yes
C45 . C46 . F47 . 121.44(18) yes
C45 . C46 . C48 . 123.9(2) yes
F47 . C46 . C48 . 114.66(18) yes
C46 . C48 . F49 . 120.1(2) yes
C46 . C48 . C50 . 120.8(2) yes
F49 . C48 . C50 . 119.2(2) yes
C48 . C50 . F51 . 121.0(2) yes
C48 . C50 . C52 . 118.4(2) yes
F51 . C50 . C52 . 120.5(2) yes
C50 . C52 . C53 . 118.8(2) yes
C50 . C52 . F55 . 120.2(2) yes
C53 . C52 . F55 . 121.0(2) yes
C45 . C53 . C52 . 125.8(2) yes
C45 . C53 . F54 . 120.19(18) yes
C52 . C53 . F54 . 114.00(19) yes
B33 . C56 . C57 . 126.49(17) yes
B33 . C56 . C64 . 120.66(17) yes
C57 . C56 . C64 . 112.79(18) yes
C56 . C57 . F58 . 121.91(17) yes
C56 . C57 . C59 . 124.12(19) yes
F58 . C57 . C59 . 113.97(18) yes
C57 . C59 . F60 . 119.9(2) yes
C57 . C59 . C61 . 120.0(2) yes
F60 . C59 . C61 . 120.04(19) yes
C59 . C61 . F62 . 120.7(2) yes
C59 . C61 . C63 . 118.94(19) yes
F62 . C61 . C63 . 120.4(2) yes
C61 . C63 . C64 . 119.0(2) yes
C61 . C63 . F66 . 120.0(2) yes
C64 . C63 . F66 . 121.0(2) yes
C56 . C64 . C63 . 125.1(2) yes
C56 . C64 . F65 . 119.69(18) yes
C63 . C64 . F65 . 115.26(19) yes
C68 . P67 . C74 . 112.13(9) yes
C68 . P67 . C80 . 109.76(10) yes
C74 . P67 . C80 . 107.79(10) yes
C68 . P67 . C86 . 107.99(10) yes
C74 . P67 . C86 . 108.48(10) yes
C80 . P67 . C86 . 110.69(11) yes
P67 . C68 . C69 . 120.33(16) yes
P67 . C68 . C73 . 119.73(16) yes
C69 . C68 . C73 . 119.9(2) yes
C68 . C69 . C70 . 120.0(2) yes
C68 . C69 . H691 . 121.0 no
C70 . C69 . H691 . 119.0 no
C69 . C70 . C71 . 119.7(2) yes
C69 . C70 . H701 . 120.1 no
C71 . C70 . H701 . 120.1 no
C70 . C71 . C72 . 120.7(2) yes
C70 . C71 . H711 . 119.1 no
C72 . C71 . H711 . 120.2 no
C71 . C72 . C73 . 120.3(2) yes
C71 . C72 . H721 . 121.3 no
C73 . C72 . H721 . 118.3 no
C68 . C73 . C72 . 119.3(2) yes
C68 . C73 . H731 . 120.5 no
C72 . C73 . H731 . 120.2 no
P67 . C74 . C75 . 120.80(16) yes
P67 . C74 . C79 . 118.68(15) yes
C75 . C74 . C79 . 120.35(18) yes
C74 . C75 . C76 . 119.7(2) yes
C74 . C75 . H751 . 120.4 no
C76 . C75 . H751 . 119.9 no
C75 . C76 . C77 . 120.1(2) yes
C75 . C76 . H761 . 119.9 no
C77 . C76 . H761 . 119.9 no
C76 . C77 . C78 . 120.1(2) yes
C76 . C77 . H771 . 118.0 no
C78 . C77 . H771 . 121.8 no
C77 . C78 . C79 . 120.2(2) yes
C77 . C78 . H781 . 120.5 no
C79 . C78 . H781 . 119.2 no
C74 . C79 . C78 . 119.5(2) yes
C74 . C79 . H791 . 120.3 no
C78 . C79 . H791 . 120.2 no
P67 . C80 . C81 . 120.4(2) yes
P67 . C80 . C85 . 118.82(18) yes
C81 . C80 . C85 . 120.8(2) yes
C80 . C81 . C82 . 118.1(3) yes
C80 . C81 . H811 . 120.5 no
C82 . C81 . H811 . 121.4 no
C81 . C82 . C83 . 120.8(3) yes
C81 . C82 . H821 . 118.1 no
C83 . C82 . H821 . 121.1 no
C82 . C83 . C84 . 120.7(3) yes
C82 . C83 . H831 . 119.7 no
C84 . C83 . H831 . 119.6 no
C83 . C84 . C85 . 119.9(3) yes
C83 . C84 . H841 . 120.7 no
C85 . C84 . H841 . 119.4 no
C84 . C85 . C80 . 119.7(3) yes
C84 . C85 . H851 . 121.1 no
C80 . C85 . H851 . 119.2 no
P67 . C86 . C87 . 120.11(17) yes
P67 . C86 . C91 . 120.23(19) yes
C87 . C86 . C91 . 119.6(2) yes
C86 . C87 . C88 . 119.7(2) yes
C86 . C87 . H871 . 120.0 no
C88 . C87 . H871 . 120.3 no
C87 . C88 . C89 . 120.1(3) yes
C87 . C88 . H881 . 120.8 no
C89 . C88 . H881 . 119.1 no
C88 . C89 . C90 . 120.7(3) yes
C88 . C89 . H891 . 118.7 no
C90 . C89 . H891 . 120.6 no
C89 . C90 . C91 . 119.8(3) yes
C89 . C90 . H901 . 120.8 no
C91 . C90 . H901 . 119.4 no
C86 . C91 . C90 . 120.1(3) yes
C86 . C91 . H911 . 118.7 no
C90 . C91 . H911 . 121.2 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
C11 . H111 . C3 . 123.61 1.023 2.594 3.274(3) yes
C18 . H181 . C35 . 127.29 1.006 2.596 3.304(3) yes


_iucr_refine_instructions_details_constraints 
;
#
# Punched on 14/04/15 at 10:33:12
#
#LIST     12                                                                    
BLOCK SCALE X'S, U'S 
END                                                                             
;


_iucr_refine_instructions_details_restraints 
;
#
# Punched on 14/04/15 at 10:33:12
#
#LIST     16                                                                    
DELU 0.01  P(67) C(80)  C(81)  C(82)  C(83)  C(84)  C(85) 
SIMU 0.01  P(67) C(80)  C(81)  C(82)  C(83)  C(84)  C(85) 
END                                                                             
;

# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.750 -0.008 0.250 461 69 ' '
2 0.268 -0.080 0.369 39 2 ' '
3 0.732 0.079 0.631 40 2 ' '
4 0.250 -0.020 0.750 461 69 ' '
5 0.600 0.166 0.667 6 0 ' '
6 0.232 0.420 0.131 40 2 ' '
7 0.100 0.333 0.167 6 0 ' '
8 0.768 0.579 0.869 39 2 ' '
9 0.900 0.666 0.833 7 0 ' '
10 0.400 0.833 0.333 6 0 ' '
_platon_squeeze_details          
;
;
####################################################################### 
# 
# 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_289WGRT14
_database_code_depnum_ccdc_archive 'CCDC 1838448'
_audit_update_record             
;
2018-04-19 deposited with the CCDC.
2018-05-11 downloaded from the CCDC.
;
_audit_creation_date             2014-09-19
_audit_creation_method           CRYSTALS_ver_14.43

_oxford_structure_analysis_title '289WGRT14 in P-1'
_chemical_name_systematic        .
_chemical_melting_point          .


_cell_length_a                   12.1720(5)
_cell_length_b                   16.2564(7)
_cell_length_c                   17.7217(5)
_cell_angle_alpha                68.934(3)
_cell_angle_beta                 72.219(3)
_cell_angle_gamma                70.185(4)
_cell_volume                     3010.5(2)

_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 0.0181 0.0091 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'
B 0.0090 0.0039 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'
F 0.0727 0.0534 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'
N 0.0311 0.0180 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            1

# Given Formula = C120 H120 B2 F30 N4 
# Dc =      1.22 Fooo =   1186.00 Mu =      8.83 M =   1104.93
# Found Formula = C125 H128.00 B2 F30 N4 
# Dc =      1.26 FOOO =   1186.00 Mu =      8.98 M =   1138.99

_chemical_formula_sum            'C125 H128 B2 F30 N4'
_chemical_formula_moiety         'C125 H128 B2 F30 N4'
_chemical_compound_source        .
_chemical_formula_weight         2277.98


_cell_measurement_reflns_used    14651
_cell_measurement_theta_min      3
_cell_measurement_theta_max      77
_cell_measurement_temperature    150

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_min          0.190
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_max          0.310

_exptl_crystal_density_diffrn    1.256
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             1186.000
_exptl_absorpt_coefficient_mu    0.898

# Sheldrick geometric approximatio 0.80 0.84 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlis, (Oxford Diffraction, 2002)'
_exptl_absorpt_correction_T_min  0.77
_exptl_absorpt_correction_T_max  0.84
_diffrn_measurement_device_type  'Oxford Diffraction SuperNova'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54180
_diffrn_measurement_method       ω

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'SuperNova, (Oxford Diffraction, 2010)'
_computing_cell_refinement       'CrysAlis, (Oxford Diffraction, 2002)'
_computing_data_reduction        'CrysAlis, (Oxford Diffraction, 2002)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_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      150
_diffrn_reflns_number            12520
_reflns_number_total             12520
_diffrn_reflns_av_R_equivalents  0.023
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 12520 
# Theoretical number of reflections is about 25366 


_diffrn_reflns_theta_min         3.443
_diffrn_reflns_theta_max         76.688
_diffrn_measured_fraction_theta_max 0.987

_diffrn_reflns_theta_full        74.387
_diffrn_measured_fraction_theta_full 0.997


_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       22
_reflns_limit_h_min              -14
_reflns_limit_h_max              15
_reflns_limit_k_min              -18
_reflns_limit_k_max              20
_reflns_limit_l_min              0
_reflns_limit_l_max              22

_oxford_diffrn_Wilson_B_factor   3.29
_oxford_diffrn_Wilson_scale      0.05

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

_refine_diff_density_min         -0.36
_refine_diff_density_max         0.58


# 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 
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_refine_ls_number_reflns         12472
_refine_ls_number_restraints     299
_refine_ls_number_parameters     822
_oxford_refine_ls_R_factor_ref   0.0502
_refine_ls_wR_factor_ref         0.1230
_refine_ls_goodness_of_fit_ref   0.9730
_refine_ls_shift/su_max          0.0006973
_refine_ls_shift/su_mean         0.0000556


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        12472
_refine_ls_R_factor_all          0.0502
_refine_ls_wR_factor_all         0.1230

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                11057
_refine_ls_R_factor_gt           0.0456
_refine_ls_wR_factor_gt          0.1180

# 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 Fsqd
_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= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.06P)² + 1.21P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;

# 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
C1 C 0.9422(2) 0.55959(16) 0.04857(16) 0.0722 1.0000 Uani D . . . . .
C2 C 0.91601(12) -0.09858(9) 0.40974(9) 0.0329 1.0000 Uani . . . . . .
C3 C 0.99414(11) -0.07565(8) 0.33443(8) 0.0284 1.0000 Uani . . . . . .
C4 C 1.10410(12) -0.07623(9) 0.34357(9) 0.0326 1.0000 Uani . . . . . .
C5 C 0.9148(2) 0.57746(17) -0.02681(17) 0.0749 1.0000 Uani . . . . . .
C6 C 1.13021(13) -0.09136(10) 0.41901(10) 0.0393 1.0000 Uani . . . . . .
C7 C 1.0285(2) 0.48130(17) 0.07450(15) 0.0744 1.0000 Uani . . . . . .
C8 C 1.04715(15) -0.11025(11) 0.49062(9) 0.0426 1.0000 Uani . . . . . .
C9 C 0.93848(14) -0.11482(11) 0.48641(9) 0.0402 1.0000 Uani . . . . . .
C10 C 0.8743(5) 0.6236(4) 0.1025(3) 0.0884 0.5000 Uani D . . 10 1 .
C13 C 0.96698(12) -0.16354(9) 0.24629(9) 0.0325 1.0000 Uani . . . . . .
C14 C 0.87586(14) -0.20259(11) 0.25845(13) 0.0501 1.0000 Uani . . . . . .
C18 C 0.89380(18) -0.29126(14) 0.25826(19) 0.0741 1.0000 Uani . . . . . .
C22 C 1.00768(19) -0.34672(12) 0.24585(17) 0.0678 1.0000 Uani . . . . . .
C26 C 1.10128(15) -0.31233(11) 0.23418(11) 0.0465 1.0000 Uani . . . . . .
C28 C 1.07956(13) -0.22397(10) 0.23561(9) 0.0348 1.0000 Uani . . . . . .
C34 C 0.81702(11) 0.00631(8) 0.24018(7) 0.0259 1.0000 Uani . . . . . .
C35 C 0.79401(11) 0.10468(8) 0.23712(7) 0.0256 1.0000 Uani . . . . . .
C37 C 0.62705(11) 0.22035(8) 0.26438(7) 0.0262 1.0000 Uani . . . . . .
C39 C 0.78421(12) 0.11946(9) 0.32025(8) 0.0296 1.0000 Uani . . . . . .
C40 C 0.65317(11) 0.24761(8) 0.38546(8) 0.0267 1.0000 Uani . . . . . .
C41 C 0.56979(12) 0.22076(9) 0.45694(8) 0.0287 1.0000 Uani . . . . . .
C42 C 0.54362(13) 0.26301(9) 0.51857(8) 0.0335 1.0000 Uani . . . . . .
C43 C 0.60043(13) 0.32756(9) 0.51075(9) 0.0346 1.0000 Uani . . . . . .
C44 C 0.68391(14) 0.35108(10) 0.43909(9) 0.0370 1.0000 Uani . . . . . .
C45 C 0.71304(12) 0.31208(9) 0.37487(8) 0.0324 1.0000 Uani . . . . . .
C46 C 0.80329(15) 0.34007(11) 0.29618(10) 0.0422 1.0000 Uani . . . . . .
C47 C 0.7435(2) 0.42036(16) 0.23397(12) 0.0651 1.0000 Uani . . . . . .
C49 C 0.9079(2) 0.3591(2) 0.31150(15) 0.0815 1.0000 Uani . . . . . .
C51 C 0.57832(16) 0.36745(11) 0.58121(10) 0.0444 1.0000 Uani . . . . . .
C52 C 0.4486(2) 0.38897(17) 0.62470(14) 0.0700 1.0000 Uani . . . . . .
C54 C 0.6572(2) 0.30264(15) 0.64218(13) 0.0678 1.0000 Uani . . . . . .
C56 C 0.50677(13) 0.14979(10) 0.46782(9) 0.0359 1.0000 Uani . . . . . .
C57 C 0.38584(17) 0.19522(15) 0.44468(12) 0.0581 1.0000 Uani . . . . . .
C58 C 0.49363(17) 0.08427(11) 0.55477(11) 0.0475 1.0000 Uani . . . . . .
C59 C 0.63677(12) 0.18178(9) 0.14189(8) 0.0298 1.0000 Uani . . . . . .
C61 C 0.55430(13) 0.13806(9) 0.14428(9) 0.0352 1.0000 Uani . . . . . .
C67 C 0.51676(17) 0.15921(11) 0.07105(11) 0.0485 1.0000 Uani . . . . . .
C69 C 0.56153(19) 0.21859(11) -0.00225(11) 0.0556 1.0000 Uani D . . . . .
C70 C 0.64411(18) 0.25898(11) -0.00181(10) 0.0478 1.0000 Uani . . . . . .
C72 C 0.68360(14) 0.24229(9) 0.06970(9) 0.0356 1.0000 Uani . . . . . .
C73 C 0.5365(2) 0.24377(17) -0.08884(12) 0.0435 0.601(5) Uani D . P 1 1 .
C74 C 0.4786(5) 0.3308(3) -0.1243(3) 0.0638 0.399(5) Uani D U P 1 2 .
C75 C 0.5467(4) 0.1534(3) -0.1056(3) 0.0482 0.601(5) Uani D U P 1 1 .
C76 C 0.4862(3) 0.2334(2) -0.0658(2) 0.0451 0.399(5) Uani D . P 1 2 .
C77 C 0.4077(3) 0.3002(2) -0.08611(17) 0.0555 0.601(5) Uani D U P 1 1 .
C78 C 0.5573(7) 0.1660(4) -0.1185(4) 0.0540 0.399(5) Uani D U P 1 2 .
C83 C 1.04405(11) -0.00780(9) 0.16393(8) 0.0285 1.0000 Uani . . . . . .
C84 C 1.08243(12) -0.02951(10) 0.08914(8) 0.0335 1.0000 Uani . . . . . .
C86 C 1.15664(13) 0.01195(11) 0.02033(9) 0.0410 1.0000 Uani . . . . . .
C88 C 1.19491(14) 0.08143(12) 0.02205(9) 0.0443 1.0000 Uani . . . . . .
C90 C 1.15742(13) 0.10828(11) 0.09321(10) 0.0392 1.0000 Uani . . . . . .
C91 C 1.08356(12) 0.06465(9) 0.16047(8) 0.0312 1.0000 Uani . . . . . .
C94 C 0.301(2) 0.4522(11) 0.3643(10) 0.1242 0.237(8) Uani D . P 5 1 .
C95 C 0.3841(5) 0.4668(3) 0.3246(3) 0.0917 0.763(8) Uani D . P 5 2 .
C96 C 0.3569(3) 0.4333(2) 0.2669(2) 0.0637 0.763(8) Uani D . P 5 2 .
C97 C 0.328(2) 0.4282(16) 0.2870(9) 0.1322 0.237(8) Uani D . P 5 1 .
C98 C 0.2647(17) 0.3805(14) 0.2728(10) 0.1336 0.237(8) Uani D . P 5 1 .
C99 C 0.2665(3) 0.3912(3) 0.2863(2) 0.0826 0.763(8) Uani D . P 5 2 .
C100 C 0.2901(18) 0.3622(12) 0.1979(12) 0.1375 0.237(8) Uani D . P 5 1 .
C101 C 0.2482(3) 0.3587(3) 0.2301(3) 0.0902 0.763(8) Uani D . P 5 2 .
C102 C 0.3222(3) 0.3682(3) 0.1517(3) 0.0855 0.763(8) Uani D . P 5 2 .
C103 C 0.372(2) 0.3983(17) 0.1338(8) 0.1404 0.237(8) Uani D . P 5 1 .
C104 C 0.4095(3) 0.4100(3) 0.13031(17) 0.0793 0.763(8) Uani D . P 5 2 .
C105 C 0.4306(15) 0.4507(12) 0.1440(10) 0.1407 0.237(8) Uani D . P 5 1 .
C106 C 0.4272(3) 0.4432(2) 0.1875(2) 0.0673 0.763(8) Uani D . P 5 2 .
C107 C 0.4100(15) 0.4639(11) 0.2206(14) 0.1363 0.237(8) Uani D . P 5 1 .
C110 C 0.50374(13) 0.07181(10) 0.22220(10) 0.0381 1.0000 Uani . . . . . .
C114 C 0.50817(19) -0.01560(13) 0.20643(13) 0.0555 1.0000 Uani . . . . . .
C115 C 0.37616(17) 0.11635(15) 0.26033(13) 0.0602 1.0000 Uani . . . . . .
C116 C 0.77624(15) 0.28807(10) 0.06521(9) 0.0381 1.0000 Uani . . . . . .
C118 C 0.89835(16) 0.24519(12) 0.01838(10) 0.0484 1.0000 Uani . . . . . .
C120 C 0.74188(19) 0.39143(11) 0.02625(12) 0.0543 1.0000 Uani . . . . . .
F1 F 0.80810(8) -0.10700(7) 0.41166(5) 0.0428 1.0000 Uani . . . . . .
F5 F 1.19477(7) -0.06236(6) 0.27837(5) 0.0407 1.0000 Uani . . . . . .
F7 F 1.23690(9) -0.08750(8) 0.42249(7) 0.0546 1.0000 Uani . . . . . .
F10 F 0.85672(10) -0.13513(9) 0.55600(6) 0.0601 1.0000 Uani . . . . . .
F11 F 1.07062(11) -0.12492(8) 0.56444(6) 0.0610 1.0000 Uani . . . . . .
F16 F 0.75986(9) -0.15550(7) 0.27174(10) 0.0690 1.0000 Uani . . . . . .
F20 F 0.80003(13) -0.32401(10) 0.27120(17) 0.1287 1.0000 Uani . . . . . .
F24 F 1.02549(14) -0.43299(9) 0.24632(14) 0.1069 1.0000 Uani . . . . . .
F30 F 1.17699(7) -0.19577(6) 0.22331(6) 0.0427 1.0000 Uani . . . . . .
F32 F 1.21370(9) -0.36443(7) 0.22073(8) 0.0605 1.0000 Uani . . . . . .
F85 F 1.04805(8) -0.09531(6) 0.08002(5) 0.0429 1.0000 Uani . . . . . .
F87 F 1.19143(10) -0.01509(8) -0.04848(6) 0.0568 1.0000 Uani . . . . . .
F89 F 1.26520(10) 0.12376(9) -0.04467(7) 0.0658 1.0000 Uani . . . . . .
F92 F 1.04872(7) 0.09794(6) 0.22674(5) 0.0352 1.0000 Uani . . . . . .
F93 F 1.19129(9) 0.17777(7) 0.09581(6) 0.0531 1.0000 Uani . . . . . .
B12 B 0.95468(12) -0.05823(10) 0.24615(9) 0.0262 1.0000 Uani . . . . . .
N36 N 0.67414(9) 0.16513(7) 0.21744(6) 0.0259 1.0000 Uani . . . . . .
N38 N 0.68611(9) 0.20314(7) 0.32150(6) 0.0269 1.0000 Uani . . . . . .
H51 H 0.8564 0.6308 -0.0454 0.1018 1.0000 Uiso R . . . . .
H71 H 1.0466 0.4667 0.1281 0.0936 1.0000 Uiso R . . . . .
H103 H 0.8354 0.5908 0.1531 0.1281 0.5000 Uiso R . . 10 1 .
H102 H 0.9340 0.6442 0.1102 0.1281 0.5000 Uiso R . . 10 1 .
H101 H 0.8199 0.6737 0.0731 0.1277 0.5000 Uiso R . . 10 1 .
H341 H 0.7579 -0.0203 0.2876 0.0321 1.0000 Uiso R . . . . .
H342 H 0.8049 0.0075 0.1865 0.0323 1.0000 Uiso R . . . . .
H351 H 0.8571 0.1324 0.1964 0.0321 1.0000 Uiso R . . . . .
H371 H 0.5554 0.2682 0.2577 0.0326 1.0000 Uiso R . . . . .
H391 H 0.8601 0.1269 0.3227 0.0393 1.0000 Uiso R . . . . .
H392 H 0.7600 0.0676 0.3684 0.0384 1.0000 Uiso R . . . . .
H421 H 0.4833 0.2468 0.5701 0.0397 1.0000 Uiso R . . . . .
H441 H 0.7248 0.3942 0.4313 0.0442 1.0000 Uiso R . . . . .
H461 H 0.8400 0.2894 0.2684 0.0516 1.0000 Uiso R . . . . .
H471 H 0.8072 0.4386 0.1836 0.1034 1.0000 Uiso R . . . . .
H472 H 0.7003 0.4687 0.2647 0.1049 1.0000 Uiso R . . . . .
H473 H 0.6883 0.4041 0.2155 0.1049 1.0000 Uiso R . . . . .
H493 H 0.9669 0.3709 0.2573 0.1300 1.0000 Uiso R . . . . .
H492 H 0.8764 0.4115 0.3343 0.1307 1.0000 Uiso R . . . . .
H491 H 0.9434 0.3062 0.3522 0.1301 1.0000 Uiso R . . . . .
H511 H 0.6000 0.4267 0.5594 0.0539 1.0000 Uiso R . . . . .
H523 H 0.4308 0.4172 0.6712 0.1103 1.0000 Uiso R . . . . .
H522 H 0.4005 0.4295 0.5844 0.1101 1.0000 Uiso R . . . . .
H521 H 0.4223 0.3319 0.6497 0.1109 1.0000 Uiso R . . . . .
H541 H 0.6441 0.3275 0.6878 0.1001 1.0000 Uiso R . . . . .
H542 H 0.7410 0.2924 0.6166 0.0998 1.0000 Uiso R . . . . .
H543 H 0.6352 0.2450 0.6643 0.0999 1.0000 Uiso R . . . . .
H561 H 0.5562 0.1143 0.4292 0.0454 1.0000 Uiso R . . . . .
H571 H 0.3443 0.1506 0.4503 0.0865 1.0000 Uiso R . . . . .
H572 H 0.3395 0.2321 0.4809 0.0870 1.0000 Uiso R . . . . .
H573 H 0.3938 0.2346 0.3893 0.0873 1.0000 Uiso R . . . . .
H583 H 0.4546 0.0393 0.5595 0.0779 1.0000 Uiso R . . . . .
H582 H 0.4427 0.1185 0.5961 0.0780 1.0000 Uiso R . . . . .
H581 H 0.5715 0.0528 0.5684 0.0786 1.0000 Uiso R . . . . .
H671 H 0.4630 0.1306 0.0667 0.0587 1.0000 Uiso R . . . . .
H701 H 0.6762 0.2988 -0.0508 0.0572 1.0000 Uiso R . . . . .
H731 H 0.5886 0.2799 -0.1313 0.0673 0.601(5) Uiso R . P 1 1 .
H743 H 0.4212 0.3429 -0.1560 0.1072 0.399(5) Uiso R . P 1 2 .
H742 H 0.4502 0.3713 -0.0892 0.1070 0.399(5) Uiso R . P 1 2 .
H741 H 0.5532 0.3386 -0.1606 0.1071 0.399(5) Uiso R . P 1 2 .
H753 H 0.5085 0.1681 -0.1514 0.0665 0.601(5) Uiso R . P 1 1 .
H752 H 0.6327 0.1255 -0.1229 0.0661 0.601(5) Uiso R . P 1 1 .
H751 H 0.5107 0.1102 -0.0580 0.0656 0.601(5) Uiso R . P 1 1 .
H761 H 0.4076 0.2229 -0.0358 0.1180 0.399(5) Uiso R . P 1 2 .
H771 H 0.3872 0.3154 -0.1383 0.0813 0.601(5) Uiso R . P 1 1 .
H772 H 0.3970 0.3549 -0.0712 0.0809 0.601(5) Uiso R . P 1 1 .
H773 H 0.3555 0.2664 -0.0428 0.0807 0.601(5) Uiso R . P 1 1 .
H783 H 0.5507 0.1960 -0.1758 0.1211 0.399(5) Uiso R . P 1 2 .
H782 H 0.6408 0.1427 -0.1163 0.1211 0.399(5) Uiso R . P 1 2 .
H781 H 0.5195 0.1158 -0.0955 0.1210 0.399(5) Uiso R . P 1 2 .
H951 H 0.4625 0.4787 0.3017 0.1522 0.763(8) Uiso R . P 5 2 .
H952 H 0.3808 0.4202 0.3774 0.1522 0.763(8) Uiso R . P 5 2 .
H953 H 0.3233 0.5224 0.3287 0.1521 0.763(8) Uiso R . P 5 2 .
H991 H 0.2155 0.3930 0.3368 0.1309 0.763(8) Uiso R . P 5 2 .
H1011 H 0.1862 0.3287 0.2495 0.1384 0.763(8) Uiso R . P 5 2 .
H1021 H 0.3084 0.3397 0.1196 0.1312 0.763(8) Uiso R . P 5 2 .
H1041 H 0.4549 0.4157 0.0746 0.1218 0.763(8) Uiso R . P 5 2 .
H1061 H 0.4895 0.4726 0.1669 0.1244 0.763(8) Uiso R . P 5 2 .
H1101 H 0.5528 0.0548 0.2633 0.0446 1.0000 Uiso R . . . . .
H1143 H 0.4879 -0.0571 0.2622 0.0836 1.0000 Uiso R . . . . .
H1142 H 0.5885 -0.0403 0.1766 0.0849 1.0000 Uiso R . . . . .
H1141 H 0.4452 -0.0020 0.1761 0.0837 1.0000 Uiso R . . . . .
H1153 H 0.3454 0.0732 0.3095 0.0929 1.0000 Uiso R . . . . .
H1152 H 0.3766 0.1688 0.2724 0.0931 1.0000 Uiso R . . . . .
H1151 H 0.3322 0.1346 0.2168 0.0930 1.0000 Uiso R . . . . .
H1161 H 0.7804 0.2763 0.1248 0.0467 1.0000 Uiso R . . . . .
H1181 H 0.9592 0.2720 0.0158 0.0745 1.0000 Uiso R . . . . .
H1182 H 0.8936 0.2557 -0.0378 0.0736 1.0000 Uiso R . . . . .
H1183 H 0.9225 0.1798 0.0435 0.0744 1.0000 Uiso R . . . . .
H1203 H 0.7983 0.4185 0.0316 0.0843 1.0000 Uiso R . . . . .
H1202 H 0.6610 0.4182 0.0550 0.0836 1.0000 Uiso R . . . . .
H1201 H 0.7433 0.4048 -0.0316 0.0841 1.0000 Uiso R . . . . .
H1071 H 0.4530 0.4988 0.2275 0.1501 0.237(8) Uiso R . P 5 1 .
H1051 H 0.4852 0.4780 0.0986 0.1561 0.237(8) Uiso R . P 5 1 .
H1031 H 0.3878 0.3873 0.0819 0.1559 0.237(8) Uiso R . P 5 1 .
H1001 H 0.2509 0.3244 0.1914 0.1537 0.237(8) Uiso R . P 5 1 .
H981 H 0.2023 0.3599 0.3156 0.1472 0.237(8) Uiso R . P 5 1 .
H11 H 0.9025 0.6004 0.0819 0.0869 0.5000 Uiso R . . 10 2 .
H941 H 0.2441 0.4215 0.4033 0.1433 0.237(8) Uiso R . P 5 1 .
H942 H 0.3714 0.4338 0.3856 0.1433 0.237(8) Uiso R . P 5 1 .
H943 H 0.2690 0.5162 0.3545 0.1433 0.237(8) Uiso R . P 5 1 .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          4.52(5)
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
C1 . C5 . 1.381(4) yes
C1 . C7 . 1.379(4) yes
C1 . C10 . 1.526(5) yes
C1 . C5 . 1.381(4) yes
C1 . C7 . 1.379(4) yes
C1 . H11 . 0.955 no
C2 . C3 . 1.3900(19) yes
C2 . C9 . 1.382(2) yes
C2 . F1 . 1.3551(16) yes
C3 . C4 . 1.3929(18) yes
C3 . B12 . 1.6753(18) yes
C4 . C6 . 1.385(2) yes
C4 . F5 . 1.3441(17) yes
C5 . C7 2_765 1.371(4) yes
C5 . H51 . 0.941 no
C6 . C8 . 1.369(2) yes
C6 . F7 . 1.3420(17) yes
C7 . H71 . 0.967 no
C8 . C9 . 1.375(2) yes
C8 . F11 . 1.3444(16) yes
C9 . F10 . 1.3419(18) yes
C10 . H103 . 0.939 no
C10 . H102 . 0.958 no
C10 . H101 . 0.955 no
C13 . C14 . 1.383(2) yes
C13 . C28 . 1.3932(19) yes
C13 . B12 . 1.6665(19) yes
C14 . C18 . 1.384(2) yes
C14 . F16 . 1.3523(18) yes
C18 . C22 . 1.375(3) yes
C18 . F20 . 1.343(2) yes
C22 . C26 . 1.363(3) yes
C22 . F24 . 1.342(2) yes
C26 . C28 . 1.378(2) yes
C26 . F32 . 1.3441(18) yes
C28 . F30 . 1.3428(17) yes
C34 . C35 . 1.5105(17) yes
C34 . B12 . 1.6601(18) yes
C34 . H341 . 0.996 no
C34 . H342 . 0.999 no
C35 . C39 . 1.5396(16) yes
C35 . N36 . 1.5194(15) yes
C35 . H351 . 0.988 no
C37 . N36 . 1.3126(16) yes
C37 . N38 . 1.3132(16) yes
C37 . H371 . 0.957 no
C39 . N38 . 1.4769(15) yes
C39 . H391 . 0.987 no
C39 . H392 . 1.012 no
C40 . C41 . 1.3939(18) yes
C40 . C45 . 1.3991(18) yes
C40 . N38 . 1.4433(15) yes
C41 . C42 . 1.3946(18) yes
C41 . C56 . 1.5187(18) yes
C42 . C43 . 1.388(2) yes
C42 . H421 . 0.996 no
C43 . C44 . 1.385(2) yes
C43 . C51 . 1.5201(18) yes
C44 . C45 . 1.3937(19) yes
C44 . H441 . 0.940 no
C45 . C46 . 1.518(2) yes
C46 . C47 . 1.503(3) yes
C46 . C49 . 1.527(3) yes
C46 . H461 . 1.014 no
C47 . H471 . 1.014 no
C47 . H472 . 1.021 no
C47 . H473 . 0.973 no
C49 . H493 . 1.008 no
C49 . H492 . 0.984 no
C49 . H491 . 0.969 no
C51 . C52 . 1.512(3) yes
C51 . C54 . 1.526(3) yes
C51 . H511 . 0.995 no
C52 . H523 . 1.016 no
C52 . H522 . 0.970 no
C52 . H521 . 0.990 no
C54 . H541 . 0.976 no
C54 . H542 . 0.964 no
C54 . H543 . 0.972 no
C56 . C57 . 1.515(2) yes
C56 . C58 . 1.523(2) yes
C56 . H561 . 0.979 no
C57 . H571 . 0.978 no
C57 . H572 . 0.956 no
C57 . H573 . 0.957 no
C58 . H583 . 0.966 no
C58 . H582 . 1.006 no
C58 . H581 . 0.970 no
C59 . C61 . 1.397(2) yes
C59 . C72 . 1.400(2) yes
C59 . N36 . 1.4494(15) yes
C61 . C67 . 1.395(2) yes
C61 . C110 . 1.519(2) yes
C67 . C69 . 1.393(3) yes
C67 . H671 . 0.956 no
C69 . C70 . 1.377(3) yes
C69 . C73 . 1.538(2) yes
C69 . C70 . 1.377(3) yes
C69 . C76 . 1.567(3) yes
C70 . C72 . 1.396(2) yes
C70 . H701 . 0.941 no
C72 . C116 . 1.518(2) yes
C73 . C75 . 1.558(4) yes
C73 . C77 . 1.521(3) yes
C73 . H731 . 0.978 no
C74 . C76 . 1.538(4) yes
C74 . H743 . 0.954 no
C74 . H742 . 0.973 no
C74 . H741 . 0.958 no
C75 . H753 . 0.973 no
C75 . H752 . 0.989 no
C75 . H751 . 0.977 no
C76 . C78 . 1.555(5) yes
C76 . H761 . 0.982 no
C77 . H771 . 0.957 no
C77 . H772 . 0.973 no
C77 . H773 . 0.966 no
C78 . H783 . 0.972 no
C78 . H782 . 0.965 no
C78 . H781 . 0.972 no
C83 . C84 . 1.3949(18) yes
C83 . C91 . 1.3915(19) yes
C83 . B12 . 1.6603(19) yes
C84 . C86 . 1.381(2) yes
C84 . F85 . 1.3471(17) yes
C86 . C88 . 1.373(2) yes
C86 . F87 . 1.3429(17) yes
C88 . C90 . 1.378(2) yes
C88 . F89 . 1.3416(18) yes
C90 . C91 . 1.379(2) yes
C90 . F93 . 1.3465(18) yes
C91 . F92 . 1.3599(15) yes
C94 . C97 . 1.470(9) yes
C94 . H941 . 0.950 no
C94 . H942 . 0.950 no
C94 . H943 . 0.950 no
C95 . C96 . 1.478(4) yes
C95 . H951 . 0.972 no
C95 . H952 . 0.969 no
C95 . H953 . 0.965 no
C96 . C99 . 1.381(3) yes
C96 . C106 . 1.390(4) yes
C97 . C98 . 1.384(6) yes
C97 . C107 . 1.381(6) yes
C98 . C100 . 1.385(6) yes
C98 . H981 . 0.950 no
C99 . C101 . 1.383(4) yes
C99 . H991 . 0.925 no
C100 . C103 . 1.360(6) yes
C100 . H1001 . 0.950 no
C101 . C102 . 1.393(4) yes
C101 . H1011 . 0.947 no
C102 . C104 . 1.340(4) yes
C102 . H1021 . 0.930 no
C103 . C105 . 1.368(6) yes
C103 . H1031 . 0.950 no
C104 . C106 . 1.404(3) yes
C104 . H1041 . 0.961 no
C105 . C107 . 1.385(6) yes
C105 . H1051 . 0.950 no
C106 . H1061 . 0.942 no
C107 . H1071 . 0.950 no
C110 . C114 . 1.525(2) yes
C110 . C115 . 1.530(2) yes
C110 . H1101 . 0.985 no
C114 . H1143 . 0.989 no
C114 . H1142 . 0.983 no
C114 . H1141 . 0.988 no
C115 . H1153 . 0.965 no
C115 . H1152 . 0.952 no
C115 . H1151 . 0.974 no
C116 . C118 . 1.531(2) yes
C116 . C120 . 1.530(2) yes
C116 . H1161 . 1.017 no
C118 . H1181 . 0.961 no
C118 . H1182 . 0.964 no
C118 . H1183 . 0.971 no
C120 . H1203 . 0.974 no
C120 . H1202 . 0.990 no
C120 . H1201 . 0.965 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
C5 . C1 . C7 . 118.3(2) yes
C5 . C1 . C10 . 120.1(3) yes
C7 . C1 . C10 . 121.6(3) yes
C5 . C1 . C7 . 118.3(2) yes
C5 . C1 . H11 . 120.9 no
C7 . C1 . H11 . 120.9 no
C3 . C2 . C9 . 125.30(13) yes
C3 . C2 . F1 . 119.95(11) yes
C9 . C2 . F1 . 114.75(13) yes
C2 . C3 . C4 . 112.70(12) yes
C2 . C3 . B12 . 119.97(11) yes
C4 . C3 . B12 . 127.18(12) yes
C3 . C4 . C6 . 123.86(13) yes
C3 . C4 . F5 . 121.77(12) yes
C6 . C4 . F5 . 114.37(12) yes
C1 . C5 . C7 2_765 120.9(2) yes
C1 . C5 . H51 . 119.2 no
C7 2_765 C5 . H51 . 119.9 no
C4 . C6 . C8 . 120.16(13) yes
C4 . C6 . F7 . 120.34(14) yes
C8 . C6 . F7 . 119.50(13) yes
C1 . C7 . C5 2_765 120.8(2) yes
C1 . C7 . H71 . 119.3 no
C5 2_765 C7 . H71 . 119.9 no
C6 . C8 . C9 . 119.02(13) yes
C6 . C8 . F11 . 121.09(15) yes
C9 . C8 . F11 . 119.89(15) yes
C2 . C9 . C8 . 118.82(14) yes
C2 . C9 . F10 . 121.20(14) yes
C8 . C9 . F10 . 119.99(13) yes
C1 . C10 . H103 . 108.9 no
C1 . C10 . H102 . 105.3 no
H103 . C10 . H102 . 111.1 no
C1 . C10 . H101 . 108.3 no
H103 . C10 . H101 . 112.4 no
H102 . C10 . H101 . 110.5 no
C14 . C13 . C28 . 112.63(13) yes
C14 . C13 . B12 . 127.67(12) yes
C28 . C13 . B12 . 119.67(12) yes
C13 . C14 . C18 . 124.05(15) yes
C13 . C14 . F16 . 121.60(13) yes
C18 . C14 . F16 . 114.35(15) yes
C14 . C18 . C22 . 120.22(17) yes
C14 . C18 . F20 . 120.17(18) yes
C22 . C18 . F20 . 119.61(17) yes
C18 . C22 . C26 . 118.47(16) yes
C18 . C22 . F24 . 120.44(19) yes
C26 . C22 . F24 . 121.09(18) yes
C22 . C26 . C28 . 119.51(15) yes
C22 . C26 . F32 . 119.86(15) yes
C28 . C26 . F32 . 120.62(15) yes
C13 . C28 . C26 . 125.09(14) yes
C13 . C28 . F30 . 119.46(12) yes
C26 . C28 . F30 . 115.42(13) yes
C35 . C34 . B12 . 116.03(10) yes
C35 . C34 . H341 . 107.6 no
B12 . C34 . H341 . 110.5 no
C35 . C34 . H342 . 106.2 no
B12 . C34 . H342 . 105.3 no
H341 . C34 . H342 . 111.2 no
C34 . C35 . C39 . 114.61(10) yes
C34 . C35 . N36 . 114.43(10) yes
C39 . C35 . N36 . 100.23(9) yes
C34 . C35 . H351 . 111.4 no
C39 . C35 . H351 . 107.4 no
N36 . C35 . H351 . 108.0 no
N36 . C37 . N38 . 113.98(11) yes
N36 . C37 . H371 . 122.7 no
N38 . C37 . H371 . 123.4 no
C35 . C39 . N38 . 103.58(9) yes
C35 . C39 . H391 . 110.6 no
N38 . C39 . H391 . 112.1 no
C35 . C39 . H392 . 111.2 no
N38 . C39 . H392 . 108.5 no
H391 . C39 . H392 . 110.7 no
C41 . C40 . C45 . 122.81(11) yes
C41 . C40 . N38 . 119.23(11) yes
C45 . C40 . N38 . 117.82(11) yes
C40 . C41 . C42 . 117.49(12) yes
C40 . C41 . C56 . 122.10(11) yes
C42 . C41 . C56 . 120.39(12) yes
C41 . C42 . C43 . 121.75(13) yes
C41 . C42 . H421 . 120.0 no
C43 . C42 . H421 . 118.2 no
C42 . C43 . C44 . 118.65(12) yes
C42 . C43 . C51 . 121.14(14) yes
C44 . C43 . C51 . 120.09(13) yes
C43 . C44 . C45 . 122.36(13) yes
C43 . C44 . H441 . 121.5 no
C45 . C44 . H441 . 116.1 no
C40 . C45 . C44 . 116.91(13) yes
C40 . C45 . C46 . 121.57(12) yes
C44 . C45 . C46 . 121.50(13) yes
C45 . C46 . C47 . 110.83(14) yes
C45 . C46 . C49 . 113.14(14) yes
C47 . C46 . C49 . 110.91(17) yes
C45 . C46 . H461 . 110.6 no
C47 . C46 . H461 . 105.3 no
C49 . C46 . H461 . 105.7 no
C46 . C47 . H471 . 108.3 no
C46 . C47 . H472 . 104.4 no
H471 . C47 . H472 . 114.5 no
C46 . C47 . H473 . 111.0 no
H471 . C47 . H473 . 107.0 no
H472 . C47 . H473 . 111.7 no
C46 . C49 . H493 . 107.7 no
C46 . C49 . H492 . 108.1 no
H493 . C49 . H492 . 112.8 no
C46 . C49 . H491 . 108.4 no
H493 . C49 . H491 . 111.1 no
H492 . C49 . H491 . 108.7 no
C43 . C51 . C52 . 113.21(14) yes
C43 . C51 . C54 . 109.41(13) yes
C52 . C51 . C54 . 110.97(17) yes
C43 . C51 . H511 . 110.0 no
C52 . C51 . H511 . 105.2 no
C54 . C51 . H511 . 107.9 no
C51 . C52 . H523 . 114.9 no
C51 . C52 . H522 . 109.1 no
H523 . C52 . H522 . 109.1 no
C51 . C52 . H521 . 109.1 no
H523 . C52 . H521 . 106.4 no
H522 . C52 . H521 . 107.9 no
C51 . C54 . H541 . 110.3 no
C51 . C54 . H542 . 112.3 no
H541 . C54 . H542 . 107.8 no
C51 . C54 . H543 . 108.0 no
H541 . C54 . H543 . 108.7 no
H542 . C54 . H543 . 109.7 no
C41 . C56 . C57 . 110.67(13) yes
C41 . C56 . C58 . 113.03(12) yes
C57 . C56 . C58 . 110.25(13) yes
C41 . C56 . H561 . 106.6 no
C57 . C56 . H561 . 107.9 no
C58 . C56 . H561 . 108.1 no
C56 . C57 . H571 . 112.0 no
C56 . C57 . H572 . 107.4 no
H571 . C57 . H572 . 109.5 no
C56 . C57 . H573 . 110.7 no
H571 . C57 . H573 . 109.4 no
H572 . C57 . H573 . 107.8 no
C56 . C58 . H583 . 111.1 no
C56 . C58 . H582 . 110.2 no
H583 . C58 . H582 . 107.0 no
C56 . C58 . H581 . 110.2 no
H583 . C58 . H581 . 108.5 no
H582 . C58 . H581 . 109.7 no
C61 . C59 . C72 . 122.70(12) yes
C61 . C59 . N36 . 118.82(12) yes
C72 . C59 . N36 . 118.47(12) yes
C59 . C61 . C67 . 116.89(14) yes
C59 . C61 . C110 . 123.02(12) yes
C67 . C61 . C110 . 120.07(14) yes
C61 . C67 . C69 . 122.27(16) yes
C61 . C67 . H671 . 122.3 no
C69 . C67 . H671 . 115.3 no
C67 . C69 . C70 . 118.67(13) yes
C67 . C69 . C73 . 128.76(16) yes
C70 . C69 . C73 . 112.49(16) yes
C67 . C69 . C70 . 118.67(13) yes
C67 . C69 . C76 . 106.35(17) yes
C70 . C69 . C76 . 134.30(17) yes
C69 . C70 . C72 . 121.98(16) yes
C69 . C70 . H701 . 120.1 no
C72 . C70 . H701 . 117.9 no
C59 . C72 . C70 . 117.46(14) yes
C59 . C72 . C116 . 123.48(12) yes
C70 . C72 . C116 . 119.05(14) yes
C69 . C73 . C75 . 107.55(6) yes
C69 . C73 . C77 . 107.35(6) yes
C75 . C73 . C77 . 107.61(6) yes
C69 . C73 . H731 . 112.1 no
C75 . C73 . H731 . 113.3 no
C77 . C73 . H731 . 108.6 no
C76 . C74 . H743 . 106.7 no
C76 . C74 . H742 . 106.5 no
H743 . C74 . H742 . 110.0 no
C76 . C74 . H741 . 113.4 no
H743 . C74 . H741 . 109.6 no
H742 . C74 . H741 . 110.5 no
C73 . C75 . H753 . 108.8 no
C73 . C75 . H752 . 107.0 no
H753 . C75 . H752 . 108.2 no
C73 . C75 . H751 . 113.8 no
H753 . C75 . H751 . 108.9 no
H752 . C75 . H751 . 109.9 no
C74 . C76 . C69 . 107.51(6) yes
C74 . C76 . C78 . 107.51(6) yes
C69 . C76 . C78 . 107.48(6) yes
C74 . C76 . H761 . 112.9 no
C69 . C76 . H761 . 109.3 no
C78 . C76 . H761 . 111.9 no
C73 . C77 . H771 . 110.2 no
C73 . C77 . H772 . 109.5 no
H771 . C77 . H772 . 111.1 no
C73 . C77 . H773 . 109.5 no
H771 . C77 . H773 . 110.4 no
H772 . C77 . H773 . 106.1 no
C76 . C78 . H783 . 109.7 no
C76 . C78 . H782 . 113.7 no
H783 . C78 . H782 . 108.6 no
C76 . C78 . H781 . 105.4 no
H783 . C78 . H781 . 110.2 no
H782 . C78 . H781 . 109.3 no
C84 . C83 . C91 . 112.34(12) yes
C84 . C83 . B12 . 124.03(12) yes
C91 . C83 . B12 . 123.54(11) yes
C83 . C84 . C86 . 124.57(14) yes
C83 . C84 . F85 . 120.49(13) yes
C86 . C84 . F85 . 114.94(12) yes
C84 . C86 . C88 . 119.89(13) yes
C84 . C86 . F87 . 120.41(15) yes
C88 . C86 . F87 . 119.69(14) yes
C86 . C88 . C90 . 118.59(14) yes
C86 . C88 . F89 . 120.81(15) yes
C90 . C88 . F89 . 120.58(16) yes
C88 . C90 . C91 . 119.43(14) yes
C88 . C90 . F93 . 119.77(14) yes
C91 . C90 . F93 . 120.79(14) yes
C83 . C91 . C90 . 125.09(13) yes
C83 . C91 . F92 . 120.00(12) yes
C90 . C91 . F92 . 114.91(12) yes
C97 . C94 . H941 . 108.0 no
C97 . C94 . H942 . 110.8 no
H941 . C94 . H942 . 109.5 no
C97 . C94 . H943 . 109.6 no
H941 . C94 . H943 . 109.5 no
H942 . C94 . H943 . 109.5 no
C96 . C95 . H951 . 108.3 no
C96 . C95 . H952 . 107.3 no
H951 . C95 . H952 . 112.4 no
C96 . C95 . H953 . 106.6 no
H951 . C95 . H953 . 110.7 no
H952 . C95 . H953 . 111.2 no
C95 . C96 . C99 . 124.6(3) yes
C95 . C96 . C106 . 118.6(3) yes
C99 . C96 . C106 . 116.80(6) yes
C94 . C97 . C98 . 124(2) yes
C94 . C97 . C107 . 119(2) yes
C98 . C97 . C107 . 116.79(7) yes
C97 . C98 . C100 . 121.68(7) yes
C97 . C98 . H981 . 119.1 no
C100 . C98 . H981 . 119.2 no
C96 . C99 . C101 . 121.70(6) yes
C96 . C99 . H991 . 114.1 no
C101 . C99 . H991 . 123.8 no
C98 . C100 . C103 . 119.73(7) yes
C98 . C100 . H1001 . 120.1 no
C103 . C100 . H1001 . 120.2 no
C99 . C101 . C102 . 119.81(6) yes
C99 . C101 . H1011 . 115.8 no
C102 . C101 . H1011 . 124.3 no
C101 . C102 . C104 . 120.13(6) yes
C101 . C102 . H1021 . 114.3 no
C104 . C102 . H1021 . 125.5 no
C100 . C103 . C105 . 120.07(7) yes
C100 . C103 . H1031 . 119.9 no
C105 . C103 . H1031 . 120.0 no
C102 . C104 . C106 . 119.76(6) yes
C102 . C104 . H1041 . 115.2 no
C106 . C104 . H1041 . 125.0 no
C103 . C105 . C107 . 119.74(7) yes
C103 . C105 . H1051 . 120.2 no
C107 . C105 . H1051 . 120.1 no
C104 . C106 . C96 . 121.78(6) yes
C104 . C106 . H1061 . 114.0 no
C96 . C106 . H1061 . 124.2 no
C105 . C107 . C97 . 121.69(7) yes
C105 . C107 . H1071 . 119.2 no
C97 . C107 . H1071 . 119.1 no
C61 . C110 . C114 . 111.96(13) yes
C61 . C110 . C115 . 111.21(14) yes
C114 . C110 . C115 . 110.43(15) yes
C61 . C110 . H1101 . 108.4 no
C114 . C110 . H1101 . 107.5 no
C115 . C110 . H1101 . 107.1 no
C110 . C114 . H1143 . 104.5 no
C110 . C114 . H1142 . 109.9 no
H1143 . C114 . H1142 . 111.9 no
C110 . C114 . H1141 . 108.5 no
H1143 . C114 . H1141 . 108.8 no
H1142 . C114 . H1141 . 112.8 no
C110 . C115 . H1153 . 110.0 no
C110 . C115 . H1152 . 108.7 no
H1153 . C115 . H1152 . 111.3 no
C110 . C115 . H1151 . 104.1 no
H1153 . C115 . H1151 . 112.2 no
H1152 . C115 . H1151 . 110.1 no
C72 . C116 . C118 . 110.34(12) yes
C72 . C116 . C120 . 113.09(14) yes
C118 . C116 . C120 . 110.23(14) yes
C72 . C116 . H1161 . 105.8 no
C118 . C116 . H1161 . 109.4 no
C120 . C116 . H1161 . 107.8 no
C116 . C118 . H1181 . 112.1 no
C116 . C118 . H1182 . 109.1 no
H1181 . C118 . H1182 . 107.0 no
C116 . C118 . H1183 . 111.2 no
H1181 . C118 . H1183 . 109.1 no
H1182 . C118 . H1183 . 108.3 no
C116 . C120 . H1203 . 109.9 no
C116 . C120 . H1202 . 109.7 no
H1203 . C120 . H1202 . 108.7 no
C116 . C120 . H1201 . 109.7 no
H1203 . C120 . H1201 . 109.1 no
H1202 . C120 . H1201 . 109.8 no
C3 . B12 . C13 . 102.90(10) yes
C3 . B12 . C83 . 112.07(10) yes
C13 . B12 . C83 . 111.24(10) yes
C3 . B12 . C34 . 114.45(10) yes
C13 . B12 . C34 . 110.34(10) yes
C83 . B12 . C34 . 105.95(10) yes
C35 . N36 . C59 . 124.56(10) yes
C35 . N36 . C37 . 109.49(10) yes
C59 . N36 . C37 . 122.89(10) yes
C39 . N38 . C40 . 122.77(10) yes
C39 . N38 . C37 . 109.37(10) yes
C40 . N38 . C37 . 127.18(10) yes
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
C35 . H351 . C91 . 130.22 0.988 2.568 3.293(6) yes


_iucr_refine_instructions_details_constraints 
;
#
# Punched on 19/09/14 at 14:10:40
#
#LIST     12                                                                    
BLOCK SCALE X'S, U'S 
EQUIV PART(1001,OCC) PART(1002,OCC) 
WEIGHT -1 PART(1002,OCC) 
EQUIV PART(5001,OCC) PART(5002,OCC) 
WEIGHT -1 PART(5002,OCC) 
RIDE C   (   5,X'S) H   (  51,X'S) 
RIDE C   (   7,X'S) H   (  71,X'S) 
RIDE C   (  10,X'S) H   ( 103,X'S) H   ( 102,X'S) H   ( 101,X'S) 
RIDE C   (  34,X'S) H   ( 341,X'S) H   ( 342,X'S) 
RIDE C   (  35,X'S) H   ( 351,X'S) 
RIDE C   (  37,X'S) H   ( 371,X'S) 
RIDE C   (  39,X'S) H   ( 391,X'S) H   ( 392,X'S) 
RIDE C   (  42,X'S) H   ( 421,X'S) 
RIDE C   (  44,X'S) H   ( 441,X'S) 
RIDE C   (  46,X'S) H   ( 461,X'S) 
RIDE C   (  47,X'S) H   ( 471,X'S) H   ( 472,X'S) H   ( 473,X'S) 
RIDE C   (  49,X'S) H   ( 493,X'S) H   ( 492,X'S) H   ( 491,X'S) 
RIDE C   (  51,X'S) H   ( 511,X'S) 
RIDE C   (  52,X'S) H   ( 523,X'S) H   ( 522,X'S) H   ( 521,X'S) 
RIDE C   (  54,X'S) H   ( 541,X'S) H   ( 542,X'S) H   ( 543,X'S) 
RIDE C   (  56,X'S) H   ( 561,X'S) 
RIDE C   (  57,X'S) H   ( 571,X'S) H   ( 572,X'S) H   ( 573,X'S) 
RIDE C   (  58,X'S) H   ( 583,X'S) H   ( 582,X'S) H   ( 581,X'S) 
RIDE C   (  67,X'S) H   ( 671,X'S) 
RIDE C   (  70,X'S) H   ( 701,X'S) 
RIDE C   (  73,X'S) H   ( 731,X'S) 
RIDE C   (  74,X'S) H   ( 743,X'S) H   ( 742,X'S) H   ( 741,X'S) 
RIDE C   (  75,X'S) H   ( 753,X'S) H   ( 752,X'S) H   ( 751,X'S) 
RIDE C   (  76,X'S) H   ( 761,X'S) 
RIDE C   (  77,X'S) H   ( 771,X'S) H   ( 772,X'S) H   ( 773,X'S) 
RIDE C   (  78,X'S) H   ( 783,X'S) H   ( 782,X'S) H   ( 781,X'S) 
RIDE C   (  94,X'S) H   ( 943,X'S) H   ( 942,X'S) H   ( 941,X'S) 
RIDE C   (  95,X'S) H   ( 951,X'S) H   ( 952,X'S) H   ( 953,X'S) 
RIDE C   (  98,X'S) H   ( 981,X'S) 
RIDE C   (  99,X'S) H   ( 991,X'S) 
RIDE C   ( 100,X'S) H   (1001,X'S) 
RIDE C   ( 101,X'S) H   (1011,X'S) 
RIDE C   ( 102,X'S) H   (1021,X'S) 
RIDE C   ( 103,X'S) H   (1031,X'S) 
RIDE C   ( 104,X'S) H   (1041,X'S) 
RIDE C   ( 105,X'S) H   (1051,X'S) 
RIDE C   ( 106,X'S) H   (1061,X'S) 
RIDE C   ( 107,X'S) H   (1071,X'S) 
RIDE C   ( 110,X'S) H   (1101,X'S) 
RIDE C   ( 114,X'S) H   (1143,X'S) H   (1142,X'S) H   (1141,X'S) 
RIDE C   ( 115,X'S) H   (1153,X'S) H   (1152,X'S) H   (1151,X'S) 
RIDE C   ( 116,X'S) H   (1161,X'S) 
RIDE C   ( 118,X'S) H   (1181,X'S) H   (1182,X'S) H   (1183,X'S) 
RIDE C   ( 120,X'S) H   (1203,X'S) H   (1202,X'S) H   (1201,X'S) 
END                                                                             
;


_iucr_refine_instructions_details_restraints 
;
#
# Punched on 19/09/14 at 14:10:40
#
#LIST     16                                                                    
REM 
REM TOLUENE DISORDER 
REM 
SAME  C(73)  C(77)  C(75)  C(69) AND 
CONT  C(73)  C(69)  C(77)  C(75) AND 
CONT  C(73)   C(75)  C(69)  C(77) AND 
CONT  C(76)  C(74)  C(78)  C(69) AND 
CONT  C(76)  C(78)  C(69)  C(74) AND 
CONT  C(76)  C(69)  C(74)  C(78) 
DELU 0.01 C(73)  C(77)  C(75)  C(69) AND 
CONT  C(73)  C(69)  C(77)  C(75) AND 
CONT  C(73)   C(75)  C(69)  C(77) AND 
CONT  C(76)  C(74)  C(78)  C(69) AND 
CONT  C(76)  C(78)  C(69)  C(74) AND 
CONT  C(76)  C(69)  C(74)  C(78) 
U(IJ)'S 0 ,0.01 = C(77) TO C(75) 
U(IJ)'S 0 ,0.01 = C(78) TO C(74) 
REM 
REM TOLUENE DISORDER 
REM 
DIST 1.50 0.01 = C(1) TO C(10) 
DIST 1.50 0.01 = C(97) TO C(94), C(96) TO C(95) 
SAME  C(97)  C(107)  C(105)  C(103)  C(100)  C(98) AND 
CONT  C(97)  C(98)  C(100)  C(103)  C(105)  C(107) AND 
CONT  C(96)  C(106)  C(104)  C(102)  C(101)  C(99) AND 
CONT  C(96)  C(99)  C(101)  C(102)  C(104)  C(106) 
SIMU 0.01 C(97)  C(107)  C(105)  C(103)  C(100)  C(98) AND 
CONT  C(97)  C(98)  C(100)  C(103)  C(105)  C(107) AND 
CONT  C(96)  C(106)  C(104)  C(102)  C(101)  C(99) AND 
CONT  C(96)  C(99)  C(101)  C(102)  C(104)  C(106) 
SIMU 0.01 C(97)  C(94) AND 
CONT  C(96)  C(95) 
DELU 0.01 C(97)  C(107)  C(105)  C(103)  C(100)  C(98) AND 
CONT  C(97)  C(98)  C(100)  C(103)  C(105)  C(107) AND 
CONT  C(96)  C(106)  C(104)  C(102)  C(101)  C(99) AND 
CONT  C(96)  C(99)  C(101)  C(102)  C(104)  C(106) 
DELU 0.01 C(97)  C(94) AND 
CONT  C(96)  C(95) 
END                                                                             
;




# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.500 0.500 198 41 ' '
_platon_squeeze_details          
;
;


# start Validation Reply Form
_vrf_PLAT250_289WGRT14           
;
PROBLEM: Large U3/U1 Ratio for Average U(i,j) Tensor ....        4.7 Note  
RESPONSE: The libration about the B(12) C(13) bond could be at the origin of
a large U(i,j) tensor. Splitting the C6F5 did not improve the model. 
;
# end Validation Reply Form
