# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2014

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#
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#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
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#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
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data_ljh131

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C37 H54 Au B Cl N2 P,C H Cl3'
_chemical_formula_sum            'C38 H55 Au B Cl4 N2 P'
_chemical_formula_weight         920.38

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   18.2559(8)
_cell_length_b                   9.4353(4)
_cell_length_c                   23.1349(10)
_cell_angle_alpha                90
_cell_angle_beta                 93.337(4)
_cell_angle_gamma                90
_cell_volume                     3978.2(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    12841
_cell_measurement_theta_min      2.93
_cell_measurement_theta_max      28.56

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.537
_exptl_crystal_F_000             1856
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.300
_exptl_absorpt_coefficient_mu    4.036
_shelx_estimated_absorpt_T_min   0.237
_shelx_estimated_absorpt_T_max   0.377
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.240
_exptl_absorpt_correction_T_max  0.380
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_measurement_device_type  
'Oxford Diffraction Gemini A Ultra diffractometer'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.3968
_diffrn_reflns_number            40350
_diffrn_reflns_av_unetI/netI     0.0377
_diffrn_reflns_av_R_equivalents  0.0409
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         2.965
_diffrn_reflns_theta_max         28.628
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.881
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.881
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.881
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             9004
_reflns_number_gt                7786
_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, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
;
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  SHELXL-2013
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL and local programs'

_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)+(0.0266P)²+4.2884P]
 where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9004
_refine_ls_number_parameters     432
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0401
_refine_ls_R_factor_gt           0.0307
_refine_ls_wR_factor_ref         0.0668
_refine_ls_wR_factor_gt          0.0628
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_restrained_S_all      1.059
_refine_ls_shift/su_max          0.002
_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
Au Au 0.35724(2) 0.59187(2) 0.50927(2) 0.01953(5) Uani 1 1 d . . . . .
Cl1 Cl 0.34781(6) 0.82712(9) 0.48658(4) 0.0365(2) Uani 1 1 d . . . . .
P P 0.37117(4) 0.36377(8) 0.53331(4) 0.01641(16) Uani 1 1 d . . . . .
B B -0.0227(2) -0.0498(4) 0.68677(18) 0.0254(8) Uani 1 1 d . . . . .
N1 N 0.05233(14) -0.0093(3) 0.72134(11) 0.0195(6) Uani 1 1 d . . . . .
N2 N -0.02313(14) 0.0416(3) 0.62921(12) 0.0199(6) Uani 1 1 d . . . . .
C1 C 0.07465(19) -0.0458(3) 0.77571(14) 0.0239(7) Uani 1 1 d . . . . .
C2 C 0.14580(19) 0.0066(4) 0.78933(14) 0.0260(7) Uani 1 1 d . . . . .
C3 C 0.16887(18) 0.0747(3) 0.74133(15) 0.0224(7) Uani 1 1 d . . . . .
C4 C 0.11054(16) 0.0646(3) 0.69815(14) 0.0179(6) Uani 1 1 d . . . . .
C5 C 0.10315(17) 0.1167(3) 0.64197(14) 0.0174(6) Uani 1 1 d . . . . .
C6 C 0.03818(17) 0.1075(3) 0.60774(14) 0.0181(6) Uani 1 1 d . . . . .
C7 C 0.01791(18) 0.1648(3) 0.55208(14) 0.0224(7) Uani 1 1 d . . . . .
C8 C -0.05550(18) 0.1341(3) 0.54133(15) 0.0250(7) Uani 1 1 d . . . . .
C9 C -0.07894(18) 0.0570(3) 0.58907(15) 0.0244(7) Uani 1 1 d . . . . .
C10 C 0.0297(2) -0.1279(4) 0.81580(16) 0.0359(9) Uani 1 1 d . . . . .
H10A H -0.0061 -0.1861 0.7932 0.054 Uiso 1 1 calc R U . . .
H10B H 0.0038 -0.0623 0.8403 0.054 Uiso 1 1 calc R U . . .
H10C H 0.0618 -0.1894 0.8402 0.054 Uiso 1 1 calc R U . . .
C11 C 0.1854(2) -0.0046(4) 0.84781(16) 0.0373(9) Uani 1 1 d . . . . .
H11A H 0.1491 -0.0252 0.8769 0.045 Uiso 1 1 calc R U . . .
H11B H 0.2080 0.0883 0.8577 0.045 Uiso 1 1 calc R U . . .
C12 C 0.2442(3) -0.1164(5) 0.8522(2) 0.0618(14) Uani 1 1 d . . . . .
H12A H 0.2656 -0.1201 0.8920 0.093 Uiso 1 1 calc R U . . .
H12B H 0.2825 -0.0932 0.8258 0.093 Uiso 1 1 calc R U . . .
H12C H 0.2227 -0.2087 0.8417 0.093 Uiso 1 1 calc R U . . .
C13 C 0.24079(18) 0.1523(4) 0.73829(16) 0.0316(8) Uani 1 1 d . . . . .
H13A H 0.2683 0.1463 0.7759 0.047 Uiso 1 1 calc R U . . .
H13B H 0.2313 0.2520 0.7286 0.047 Uiso 1 1 calc R U . . .
H13C H 0.2695 0.1090 0.7084 0.047 Uiso 1 1 calc R U . . .
C14 C 0.0647(2) 0.2435(4) 0.51137(15) 0.0341(9) Uani 1 1 d . . . . .
H14A H 0.1123 0.1962 0.5100 0.051 Uiso 1 1 calc R U . . .
H14B H 0.0720 0.3410 0.5251 0.051 Uiso 1 1 calc R U . . .
H14C H 0.0401 0.2445 0.4726 0.051 Uiso 1 1 calc R U . . .
C15 C -0.1031(2) 0.1801(4) 0.48949(16) 0.0358(9) Uani 1 1 d . . . . .
H15A H -0.0746 0.1732 0.4545 0.043 Uiso 1 1 calc R U . . .
H15B H -0.1454 0.1148 0.4844 0.043 Uiso 1 1 calc R U . . .
C16 C -0.1310(3) 0.3289(6) 0.4949(2) 0.0729(17) Uani 1 1 d . . . . .
H16A H -0.1627 0.3527 0.4606 0.109 Uiso 1 1 calc R U . . .
H16B H -0.0894 0.3947 0.4980 0.109 Uiso 1 1 calc R U . . .
H16C H -0.1590 0.3366 0.5296 0.109 Uiso 1 1 calc R U . . .
C17 C -0.15423(19) -0.0025(4) 0.59424(18) 0.0364(9) Uani 1 1 d . . . . .
H17A H -0.1507 -0.0938 0.6144 0.055 Uiso 1 1 calc R U . . .
H17B H -0.1778 -0.0161 0.5555 0.055 Uiso 1 1 calc R U . . .
H17C H -0.1834 0.0635 0.6162 0.055 Uiso 1 1 calc R U . . .
C18 C -0.09119(19) -0.0057(4) 0.72441(17) 0.0369(9) Uani 1 1 d . . . . .
H18A H -0.1037 0.0940 0.7171 0.055 Uiso 1 1 calc R U . . .
H18B H -0.0777 -0.0191 0.7657 0.055 Uiso 1 1 calc R U . . .
H18C H -0.1336 -0.0653 0.7132 0.055 Uiso 1 1 calc R U . . .
C19 C -0.0191(2) -0.2153(4) 0.66852(17) 0.0332(8) Uani 1 1 d . . . . .
H19A H 0.0233 -0.2308 0.6451 0.050 Uiso 1 1 calc R U . . .
H19B H -0.0641 -0.2412 0.6459 0.050 Uiso 1 1 calc R U . . .
H19C H -0.0141 -0.2741 0.7035 0.050 Uiso 1 1 calc R U . . .
C20 C 0.16908(16) 0.1803(3) 0.61688(13) 0.0175(6) Uani 1 1 d . . . . .
C21 C 0.21922(17) 0.0905(3) 0.59265(14) 0.0186(6) Uani 1 1 d . . . . .
H21 H 0.2116 -0.0091 0.5935 0.022 Uiso 1 1 calc R U . . .
C22 C 0.27989(17) 0.1444(3) 0.56741(14) 0.0198(7) Uani 1 1 d . . . . .
H22 H 0.3136 0.0822 0.5507 0.024 Uiso 1 1 calc R U . . .
C23 C 0.29160(16) 0.2901(3) 0.56651(14) 0.0187(6) Uani 1 1 d . . . . .
C24 C 0.24236(17) 0.3793(3) 0.59158(15) 0.0217(7) Uani 1 1 d . . . . .
H24 H 0.2506 0.4788 0.5915 0.026 Uiso 1 1 calc R U . . .
C25 C 0.18129(17) 0.3254(3) 0.61671(14) 0.0220(7) Uani 1 1 d . . . . .
H25 H 0.1478 0.3876 0.6338 0.026 Uiso 1 1 calc R U . . .
C26 C 0.38701(16) 0.2482(3) 0.47165(13) 0.0185(6) Uani 1 1 d . . . . .
H26 H 0.3964 0.1499 0.4864 0.022 Uiso 1 1 calc R U . . .
C27 C 0.45428(17) 0.2978(4) 0.44073(15) 0.0248(7) Uani 1 1 d . . . . .
H27A H 0.4472 0.3976 0.4284 0.030 Uiso 1 1 calc R U . . .
H27B H 0.4981 0.2935 0.4679 0.030 Uiso 1 1 calc R U . . .
C28 C 0.46683(19) 0.2063(4) 0.38804(15) 0.0286(8) Uani 1 1 d . . . . .
H28A H 0.5087 0.2447 0.3676 0.034 Uiso 1 1 calc R U . . .
H28B H 0.4796 0.1088 0.4009 0.034 Uiso 1 1 calc R U . . .
C29 C 0.39925(19) 0.2014(4) 0.34650(15) 0.0268(7) Uani 1 1 d . . . . .
H29A H 0.4081 0.1359 0.3142 0.032 Uiso 1 1 calc R U . . .
H29B H 0.3899 0.2969 0.3300 0.032 Uiso 1 1 calc R U . . .
C30 C 0.33234(19) 0.1522(4) 0.37725(15) 0.0272(8) Uani 1 1 d . . . . .
H30A H 0.2885 0.1558 0.3500 0.033 Uiso 1 1 calc R U . . .
H30B H 0.3395 0.0528 0.3900 0.033 Uiso 1 1 calc R U . . .
C31 C 0.31978(17) 0.2451(3) 0.42952(14) 0.0238(7) Uani 1 1 d . . . . .
H31A H 0.2773 0.2085 0.4496 0.029 Uiso 1 1 calc R U . . .
H31B H 0.3081 0.3428 0.4163 0.029 Uiso 1 1 calc R U . . .
C32 C 0.44822(17) 0.3420(3) 0.58755(14) 0.0193(7) Uani 1 1 d . . . . .
H32 H 0.4929 0.3818 0.5704 0.023 Uiso 1 1 calc R U . . .
C33 C 0.4332(2) 0.4327(4) 0.64069(15) 0.0283(8) Uani 1 1 d . . . . .
H33A H 0.4257 0.5325 0.6285 0.034 Uiso 1 1 calc R U . . .
H33B H 0.3877 0.3993 0.6575 0.034 Uiso 1 1 calc R U . . .
C34 C 0.4964(2) 0.4247(4) 0.68639(16) 0.0353(9) Uani 1 1 d . . . . .
H34A H 0.5407 0.4679 0.6710 0.042 Uiso 1 1 calc R U . . .
H34B H 0.4838 0.4797 0.7209 0.042 Uiso 1 1 calc R U . . .
C35 C 0.5128(2) 0.2735(4) 0.70383(16) 0.0374(9) Uani 1 1 d . . . . .
H35A H 0.4701 0.2327 0.7224 0.045 Uiso 1 1 calc R U . . .
H35B H 0.5555 0.2711 0.7323 0.045 Uiso 1 1 calc R U . . .
C36 C 0.5294(2) 0.1856(4) 0.65120(16) 0.0379(9) Uani 1 1 d . . . . .
H36A H 0.5387 0.0862 0.6632 0.045 Uiso 1 1 calc R U . . .
H36B H 0.5744 0.2223 0.6345 0.045 Uiso 1 1 calc R U . . .
C37 C 0.4659(2) 0.1899(4) 0.60517(15) 0.0293(8) Uani 1 1 d . . . . .
H37A H 0.4792 0.1352 0.5708 0.035 Uiso 1 1 calc R U . . .
H37B H 0.4220 0.1453 0.6206 0.035 Uiso 1 1 calc R U . . .
C38 C 0.2640(2) -0.2544(4) 0.70421(18) 0.0393(9) Uani 1 1 d . . . . .
H38 H 0.2571 -0.1767 0.7328 0.047 Uiso 1 1 calc R U . . .
Cl2 Cl 0.32993(7) -0.20009(16) 0.65716(7) 0.0794(5) Uani 1 1 d . . . . .
Cl3 Cl 0.18077(6) -0.28432(12) 0.66614(6) 0.0547(3) Uani 1 1 d . . . . .
Cl4 Cl 0.29395(7) -0.40678(12) 0.74246(5) 0.0544(3) 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
Au Cl1 2.2851(8) . ?
Au P 2.2338(8) . ?
P C23 1.820(3) . ?
P C26 1.832(3) . ?
P C32 1.841(3) . ?
B N1 1.592(5) . ?
B N2 1.587(5) . ?
B C18 1.619(5) . ?
B C19 1.620(5) . ?
N1 C1 1.344(4) . ?
N1 C4 1.404(4) . ?
N2 C6 1.397(4) . ?
N2 C9 1.346(4) . ?
C1 C2 1.408(5) . ?
C1 C10 1.491(5) . ?
C2 C3 1.371(5) . ?
C2 C11 1.500(5) . ?
C3 C4 1.420(5) . ?
C3 C13 1.508(5) . ?
C4 C5 1.389(4) . ?
C5 C6 1.390(4) . ?
C5 C20 1.492(4) . ?
C6 C7 1.425(4) . ?
C7 C8 1.379(5) . ?
C7 C14 1.503(5) . ?
C8 C9 1.410(5) . ?
C8 C15 1.503(5) . ?
C9 C17 1.496(5) . ?
C10 H10A 0.980 . ?
C10 H10B 0.980 . ?
C10 H10C 0.980 . ?
C11 H11A 0.990 . ?
C11 H11B 0.990 . ?
C11 C12 1.503(6) . ?
C12 H12A 0.980 . ?
C12 H12B 0.980 . ?
C12 H12C 0.980 . ?
C13 H13A 0.980 . ?
C13 H13B 0.980 . ?
C13 H13C 0.980 . ?
C14 H14A 0.980 . ?
C14 H14B 0.980 . ?
C14 H14C 0.980 . ?
C15 H15A 0.990 . ?
C15 H15B 0.990 . ?
C15 C16 1.502(6) . ?
C16 H16A 0.980 . ?
C16 H16B 0.980 . ?
C16 H16C 0.980 . ?
C17 H17A 0.980 . ?
C17 H17B 0.980 . ?
C17 H17C 0.980 . ?
C18 H18A 0.980 . ?
C18 H18B 0.980 . ?
C18 H18C 0.980 . ?
C19 H19A 0.980 . ?
C19 H19B 0.980 . ?
C19 H19C 0.980 . ?
C20 C21 1.389(4) . ?
C20 C25 1.387(4) . ?
C21 H21 0.950 . ?
C21 C22 1.379(4) . ?
C22 H22 0.950 . ?
C22 C23 1.391(4) . ?
C23 C24 1.384(4) . ?
C24 H24 0.950 . ?
C24 C25 1.384(4) . ?
C25 H25 0.950 . ?
C26 H26 1.000 . ?
C26 C27 1.530(4) . ?
C26 C31 1.523(4) . ?
C27 H27A 0.990 . ?
C27 H27B 0.990 . ?
C27 C28 1.522(5) . ?
C28 H28A 0.990 . ?
C28 H28B 0.990 . ?
C28 C29 1.520(5) . ?
C29 H29A 0.990 . ?
C29 H29B 0.990 . ?
C29 C30 1.521(5) . ?
C30 H30A 0.990 . ?
C30 H30B 0.990 . ?
C30 C31 1.521(5) . ?
C31 H31A 0.990 . ?
C31 H31B 0.990 . ?
C32 H32 1.000 . ?
C32 C33 1.535(5) . ?
C32 C37 1.522(4) . ?
C33 H33A 0.990 . ?
C33 H33B 0.990 . ?
C33 C34 1.520(5) . ?
C34 H34A 0.990 . ?
C34 H34B 0.990 . ?
C34 C35 1.508(5) . ?
C35 H35A 0.990 . ?
C35 H35B 0.990 . ?
C35 C36 1.518(5) . ?
C36 H36A 0.990 . ?
C36 H36B 0.990 . ?
C36 C37 1.529(5) . ?
C37 H37A 0.990 . ?
C37 H37B 0.990 . ?
C38 H38 1.000 . ?
C38 Cl2 1.746(4) . ?
C38 Cl3 1.734(4) . ?
C38 Cl4 1.759(4) . ?

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
Cl1 Au P 177.55(3) . . ?
Au P C23 113.02(10) . . ?
Au P C26 113.62(10) . . ?
Au P C32 110.39(10) . . ?
C23 P C26 105.50(14) . . ?
C23 P C32 105.47(14) . . ?
C26 P C32 108.38(14) . . ?
N1 B N2 104.6(2) . . ?
N1 B C18 109.7(3) . . ?
N1 B C19 108.3(3) . . ?
N2 B C18 110.2(3) . . ?
N2 B C19 107.7(3) . . ?
C18 B C19 115.7(3) . . ?
B N1 C1 127.9(3) . . ?
B N1 C4 125.2(3) . . ?
C1 N1 C4 106.8(3) . . ?
B N2 C6 125.2(3) . . ?
B N2 C9 127.2(3) . . ?
C6 N2 C9 107.3(3) . . ?
N1 C1 C2 110.2(3) . . ?
N1 C1 C10 124.6(3) . . ?
C2 C1 C10 125.2(3) . . ?
C1 C2 C3 107.8(3) . . ?
C1 C2 C11 124.5(3) . . ?
C3 C2 C11 127.5(3) . . ?
C2 C3 C4 106.6(3) . . ?
C2 C3 C13 125.1(3) . . ?
C4 C3 C13 128.2(3) . . ?
N1 C4 C3 108.5(3) . . ?
N1 C4 C5 119.9(3) . . ?
C3 C4 C5 131.5(3) . . ?
C4 C5 C6 123.0(3) . . ?
C4 C5 C20 118.0(3) . . ?
C6 C5 C20 119.0(3) . . ?
N2 C6 C5 120.0(3) . . ?
N2 C6 C7 108.6(3) . . ?
C5 C6 C7 131.3(3) . . ?
C6 C7 C8 106.4(3) . . ?
C6 C7 C14 128.8(3) . . ?
C8 C7 C14 124.9(3) . . ?
C7 C8 C9 107.6(3) . . ?
C7 C8 C15 126.4(3) . . ?
C9 C8 C15 125.9(3) . . ?
N2 C9 C8 110.1(3) . . ?
N2 C9 C17 124.5(3) . . ?
C8 C9 C17 125.3(3) . . ?
C1 C10 H10A 109.5 . . ?
C1 C10 H10B 109.5 . . ?
C1 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C2 C11 H11A 108.6 . . ?
C2 C11 H11B 108.6 . . ?
C2 C11 C12 114.5(3) . . ?
H11A C11 H11B 107.6 . . ?
H11A C11 C12 108.6 . . ?
H11B C11 C12 108.6 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C3 C13 H13A 109.5 . . ?
C3 C13 H13B 109.5 . . ?
C3 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C7 C14 H14A 109.5 . . ?
C7 C14 H14B 109.5 . . ?
C7 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C8 C15 H15A 109.0 . . ?
C8 C15 H15B 109.0 . . ?
C8 C15 C16 112.7(3) . . ?
H15A C15 H15B 107.8 . . ?
H15A C15 C16 109.0 . . ?
H15B C15 C16 109.0 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C9 C17 H17A 109.5 . . ?
C9 C17 H17B 109.5 . . ?
C9 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
B C18 H18A 109.5 . . ?
B C18 H18B 109.5 . . ?
B C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
B C19 H19A 109.5 . . ?
B C19 H19B 109.5 . . ?
B C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C5 C20 C21 118.5(3) . . ?
C5 C20 C25 122.1(3) . . ?
C21 C20 C25 119.4(3) . . ?
C20 C21 H21 119.7 . . ?
C20 C21 C22 120.7(3) . . ?
H21 C21 C22 119.7 . . ?
C21 C22 H22 120.0 . . ?
C21 C22 C23 119.9(3) . . ?
H22 C22 C23 120.0 . . ?
P C23 C22 120.7(2) . . ?
P C23 C24 119.9(2) . . ?
C22 C23 C24 119.4(3) . . ?
C23 C24 H24 119.6 . . ?
C23 C24 C25 120.7(3) . . ?
H24 C24 C25 119.6 . . ?
C20 C25 C24 119.9(3) . . ?
C20 C25 H25 120.1 . . ?
C24 C25 H25 120.1 . . ?
P C26 H26 108.5 . . ?
P C26 C27 110.4(2) . . ?
P C26 C31 110.6(2) . . ?
H26 C26 C27 108.5 . . ?
H26 C26 C31 108.5 . . ?
C27 C26 C31 110.2(3) . . ?
C26 C27 H27A 109.4 . . ?
C26 C27 H27B 109.4 . . ?
C26 C27 C28 111.3(3) . . ?
H27A C27 H27B 108.0 . . ?
H27A C27 C28 109.4 . . ?
H27B C27 C28 109.4 . . ?
C27 C28 H28A 109.3 . . ?
C27 C28 H28B 109.3 . . ?
C27 C28 C29 111.7(3) . . ?
H28A C28 H28B 108.0 . . ?
H28A C28 C29 109.3 . . ?
H28B C28 C29 109.3 . . ?
C28 C29 H29A 109.4 . . ?
C28 C29 H29B 109.4 . . ?
C28 C29 C30 111.0(3) . . ?
H29A C29 H29B 108.0 . . ?
H29A C29 C30 109.4 . . ?
H29B C29 C30 109.4 . . ?
C29 C30 H30A 109.4 . . ?
C29 C30 H30B 109.4 . . ?
C29 C30 C31 111.0(3) . . ?
H30A C30 H30B 108.0 . . ?
H30A C30 C31 109.4 . . ?
H30B C30 C31 109.4 . . ?
C26 C31 C30 111.5(3) . . ?
C26 C31 H31A 109.3 . . ?
C26 C31 H31B 109.3 . . ?
C30 C31 H31A 109.3 . . ?
C30 C31 H31B 109.3 . . ?
H31A C31 H31B 108.0 . . ?
P C32 H32 107.2 . . ?
P C32 C33 108.6(2) . . ?
P C32 C37 115.4(2) . . ?
H32 C32 C33 107.2 . . ?
H32 C32 C37 107.2 . . ?
C33 C32 C37 110.8(3) . . ?
C32 C33 H33A 109.3 . . ?
C32 C33 H33B 109.3 . . ?
C32 C33 C34 111.5(3) . . ?
H33A C33 H33B 108.0 . . ?
H33A C33 C34 109.3 . . ?
H33B C33 C34 109.3 . . ?
C33 C34 H34A 109.4 . . ?
C33 C34 H34B 109.4 . . ?
C33 C34 C35 111.3(3) . . ?
H34A C34 H34B 108.0 . . ?
H34A C34 C35 109.4 . . ?
H34B C34 C35 109.4 . . ?
C34 C35 H35A 109.6 . . ?
C34 C35 H35B 109.6 . . ?
C34 C35 C36 110.4(3) . . ?
H35A C35 H35B 108.1 . . ?
H35A C35 C36 109.6 . . ?
H35B C35 C36 109.6 . . ?
C35 C36 H36A 109.3 . . ?
C35 C36 H36B 109.3 . . ?
C35 C36 C37 111.4(3) . . ?
H36A C36 H36B 108.0 . . ?
H36A C36 C37 109.3 . . ?
H36B C36 C37 109.3 . . ?
C32 C37 C36 110.6(3) . . ?
C32 C37 H37A 109.5 . . ?
C32 C37 H37B 109.5 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 108.1 . . ?
H38 C38 Cl2 108.3 . . ?
H38 C38 Cl3 108.3 . . ?
H38 C38 Cl4 108.3 . . ?
Cl2 C38 Cl3 110.3(2) . . ?
Cl2 C38 Cl4 110.4(2) . . ?
Cl3 C38 Cl4 111.1(2) . . ?

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
N2 B N1 C1 171.7(3) . . . . ?
N2 B N1 C4 -13.2(4) . . . . ?
C18 B N1 C1 53.4(4) . . . . ?
C18 B N1 C4 -131.4(3) . . . . ?
C19 B N1 C1 -73.7(4) . . . . ?
C19 B N1 C4 101.5(3) . . . . ?
N1 B N2 C6 16.6(4) . . . . ?
N1 B N2 C9 -171.6(3) . . . . ?
C18 B N2 C6 134.5(3) . . . . ?
C18 B N2 C9 -53.7(4) . . . . ?
C19 B N2 C6 -98.5(3) . . . . ?
C19 B N2 C9 73.3(4) . . . . ?
B N1 C1 C2 177.6(3) . . . . ?
B N1 C1 C10 -3.3(5) . . . . ?
C4 N1 C1 C2 1.8(4) . . . . ?
C4 N1 C1 C10 -179.2(3) . . . . ?
N1 C1 C2 C3 -1.5(4) . . . . ?
N1 C1 C2 C11 175.0(3) . . . . ?
C10 C1 C2 C3 179.4(3) . . . . ?
C10 C1 C2 C11 -4.0(6) . . . . ?
C1 C2 C3 C4 0.6(4) . . . . ?
C1 C2 C3 C13 176.9(3) . . . . ?
C11 C2 C3 C4 -175.8(3) . . . . ?
C11 C2 C3 C13 0.5(6) . . . . ?
B N1 C4 C3 -177.4(3) . . . . ?
B N1 C4 C5 4.3(4) . . . . ?
C1 N1 C4 C3 -1.4(3) . . . . ?
C1 N1 C4 C5 -179.7(3) . . . . ?
C2 C3 C4 N1 0.5(3) . . . . ?
C2 C3 C4 C5 178.5(3) . . . . ?
C13 C3 C4 N1 -175.7(3) . . . . ?
C13 C3 C4 C5 2.3(6) . . . . ?
N1 C4 C5 C6 4.4(4) . . . . ?
N1 C4 C5 C20 -173.3(3) . . . . ?
C3 C4 C5 C6 -173.5(3) . . . . ?
C3 C4 C5 C20 8.9(5) . . . . ?
C4 C5 C6 N2 -1.1(5) . . . . ?
C4 C5 C6 C7 173.6(3) . . . . ?
C20 C5 C6 N2 176.6(3) . . . . ?
C20 C5 C6 C7 -8.8(5) . . . . ?
B N2 C6 C5 -11.2(5) . . . . ?
B N2 C6 C7 173.1(3) . . . . ?
C9 N2 C6 C5 175.7(3) . . . . ?
C9 N2 C6 C7 -0.1(3) . . . . ?
N2 C6 C7 C8 0.8(3) . . . . ?
N2 C6 C7 C14 -179.1(3) . . . . ?
C5 C6 C7 C8 -174.2(3) . . . . ?
C5 C6 C7 C14 5.8(6) . . . . ?
C6 C7 C8 C9 -1.2(4) . . . . ?
C6 C7 C8 C15 176.2(3) . . . . ?
C14 C7 C8 C9 178.7(3) . . . . ?
C14 C7 C8 C15 -3.8(6) . . . . ?
B N2 C9 C8 -173.7(3) . . . . ?
B N2 C9 C17 5.0(5) . . . . ?
C6 N2 C9 C8 -0.7(4) . . . . ?
C6 N2 C9 C17 178.0(3) . . . . ?
C7 C8 C9 N2 1.3(4) . . . . ?
C7 C8 C9 C17 -177.4(3) . . . . ?
C15 C8 C9 N2 -176.2(3) . . . . ?
C15 C8 C9 C17 5.1(6) . . . . ?
C1 C2 C11 C12 103.8(5) . . . . ?
C3 C2 C11 C12 -80.4(5) . . . . ?
C7 C8 C15 C16 -81.5(5) . . . . ?
C9 C8 C15 C16 95.5(5) . . . . ?
C4 C5 C20 C21 83.2(4) . . . . ?
C4 C5 C20 C25 -97.3(4) . . . . ?
C6 C5 C20 C21 -94.6(4) . . . . ?
C6 C5 C20 C25 84.9(4) . . . . ?
C5 C20 C21 C22 178.1(3) . . . . ?
C25 C20 C21 C22 -1.4(5) . . . . ?
C20 C21 C22 C23 0.5(5) . . . . ?
C21 C22 C23 P -179.9(2) . . . . ?
C21 C22 C23 C24 0.6(5) . . . . ?
Au P C23 C22 159.4(2) . . . . ?
Au P C23 C24 -21.2(3) . . . . ?
C26 P C23 C22 34.6(3) . . . . ?
C26 P C23 C24 -145.9(3) . . . . ?
C32 P C23 C22 -80.0(3) . . . . ?
C32 P C23 C24 99.5(3) . . . . ?
P C23 C24 C25 179.6(3) . . . . ?
C22 C23 C24 C25 -0.9(5) . . . . ?
C23 C24 C25 C20 0.0(5) . . . . ?
C5 C20 C25 C24 -178.3(3) . . . . ?
C21 C20 C25 C24 1.2(5) . . . . ?
Au P C26 C27 56.9(2) . . . . ?
Au P C26 C31 -65.3(2) . . . . ?
C23 P C26 C27 -178.7(2) . . . . ?
C23 P C26 C31 59.0(2) . . . . ?
C32 P C26 C27 -66.2(3) . . . . ?
C32 P C26 C31 171.6(2) . . . . ?
P C26 C27 C28 -178.0(2) . . . . ?
C31 C26 C27 C28 -55.5(4) . . . . ?
C26 C27 C28 C29 55.4(4) . . . . ?
C27 C28 C29 C30 -55.2(4) . . . . ?
C28 C29 C30 C31 55.5(4) . . . . ?
C29 C30 C31 C26 -56.7(4) . . . . ?
P C26 C31 C30 178.7(2) . . . . ?
C27 C26 C31 C30 56.3(3) . . . . ?
Au P C32 C33 57.9(2) . . . . ?
Au P C32 C37 -176.9(2) . . . . ?
C23 P C32 C33 -64.5(2) . . . . ?
C23 P C32 C37 60.7(3) . . . . ?
C26 P C32 C33 -177.0(2) . . . . ?
C26 P C32 C37 -51.9(3) . . . . ?
P C32 C33 C34 -177.6(2) . . . . ?
C37 C32 C33 C34 54.6(4) . . . . ?
C32 C33 C34 C35 -55.8(4) . . . . ?
C33 C34 C35 C36 56.8(5) . . . . ?
C34 C35 C36 C37 -57.5(5) . . . . ?
P C32 C37 C36 -178.7(3) . . . . ?
C33 C32 C37 C36 -54.7(4) . . . . ?
C35 C36 C37 C32 56.7(4) . . . . ?

_refine_diff_density_max         1.350
_refine_diff_density_min         -1.103
_refine_diff_density_rms         0.110

_shelxl_version_number           2013-2

_database_code_depnum_ccdc_archive 'CCDC 987382'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_ljh141

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C47 H58 Au B Cl N2 P,0.5 C4 H10 O'
_chemical_formula_sum            'C49 H63 Au B Cl N2 O0.50 P'
_chemical_formula_weight         962.21

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0029 0.0015 '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 0.0014 0.0006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0057 0.0031 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.0833 0.0894 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1182 0.1501 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -1.9899 8.4070 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0101 0.0057 '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                   8.9183(14)
_cell_length_b                   15.431(3)
_cell_length_c                   17.126(3)
_cell_angle_alpha                106.221(2)
_cell_angle_beta                 91.812(2)
_cell_angle_gamma                97.007(2)
_cell_volume                     2240.8(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9980
_cell_measurement_theta_min      2.40
_cell_measurement_theta_max      27.46

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.426
_exptl_crystal_F_000             982
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.002
_exptl_absorpt_coefficient_mu    3.110
_shelx_estimated_absorpt_T_min   0.653
_shelx_estimated_absorpt_T_max   0.994
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.650
_exptl_absorpt_correction_T_max  0.990
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.6889
_diffrn_radiation_type           synchrotron
_diffrn_source                   'Diamond beamline I19'
_diffrn_measurement_device_type  'Rigaku Saturn 724+ on kappa diffractometer'
_diffrn_measurement_method       'wide-frame ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            23163
_diffrn_reflns_av_unetI/netI     0.0631
_diffrn_reflns_av_R_equivalents  0.0431
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.203
_diffrn_reflns_theta_max         27.508
_diffrn_reflns_theta_full        24.415
_diffrn_measured_fraction_theta_max 0.942
_diffrn_measured_fraction_theta_full 0.973
_diffrn_reflns_Laue_measured_fraction_max 0.942
_diffrn_reflns_Laue_measured_fraction_full 0.973
_diffrn_reflns_point_group_measured_fraction_max 0.942
_diffrn_reflns_point_group_measured_fraction_full 0.973
_reflns_number_total             10658
_reflns_number_gt                8629
_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       'Rigaku CrystalClear'
_computing_cell_refinement       'Bruker APEX2'
_computing_data_reduction        'Bruker APEX2'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  SHELXL-2013
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL and local programs'

_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)+(0.0379P)²+1.7615P]
 where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0013(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         10658
_refine_ls_number_parameters     503
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0574
_refine_ls_R_factor_gt           0.0432
_refine_ls_wR_factor_ref         0.0964
_refine_ls_wR_factor_gt          0.0917
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_restrained_S_all      1.098
_refine_ls_shift/su_max          0.002
_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
Au Au 0.39538(2) 0.91417(2) 0.69090(2) 0.02977(8) Uani 1 1 d . . . . .
Cl Cl 0.14262(14) 0.91366(9) 0.71003(8) 0.0437(3) Uani 1 1 d . . . . .
P P 0.64155(13) 0.91019(7) 0.67195(7) 0.0271(2) Uani 1 1 d . . . . .
N1 N 0.7822(4) 0.4935(2) 0.2784(2) 0.0295(8) Uani 1 1 d . . . . .
N2 N 0.7985(4) 0.6112(2) 0.2030(2) 0.0274(8) Uani 1 1 d . . . . .
B B 0.8528(6) 0.5165(3) 0.2023(3) 0.0292(11) Uani 1 1 d . . . . .
C1 C 0.7703(5) 0.4133(3) 0.2960(3) 0.0301(10) Uani 1 1 d . . . . .
C2 C 0.7347(5) 0.4264(3) 0.3782(3) 0.0334(11) Uani 1 1 d . . . . .
C3 C 0.7280(5) 0.5184(3) 0.4115(3) 0.0293(10) Uani 1 1 d . . . . .
C4 C 0.7570(5) 0.5604(3) 0.3483(3) 0.0272(9) Uani 1 1 d . . . . .
C5 C 0.7550(5) 0.6500(3) 0.3460(3) 0.0261(9) Uani 1 1 d . . . . .
C6 C 0.7734(5) 0.6758(3) 0.2752(3) 0.0273(9) Uani 1 1 d . . . . .
C7 C 0.7541(5) 0.7588(3) 0.2575(3) 0.0291(10) Uani 1 1 d . . . . .
C8 C 0.7627(5) 0.7421(3) 0.1741(3) 0.0312(10) Uani 1 1 d . . . . .
C9 C 0.7909(5) 0.6512(3) 0.1424(3) 0.0293(10) Uani 1 1 d . . . . .
C10 C 0.8000(6) 0.3259(3) 0.2387(3) 0.0420(12) Uani 1 1 d . . . . .
H10A H 0.7187 0.3047 0.1952 0.063 Uiso 1 1 calc R U . . .
H10B H 0.8038 0.2801 0.2682 0.063 Uiso 1 1 calc R U . . .
H10C H 0.8970 0.3354 0.2149 0.063 Uiso 1 1 calc R U . . .
C11 C 0.7132(6) 0.3526(3) 0.4194(3) 0.0362(11) Uani 1 1 d . . . . .
H11A H 0.6711 0.2948 0.3785 0.043 Uiso 1 1 calc R U . . .
H11B H 0.6380 0.3675 0.4608 0.043 Uiso 1 1 calc R U . . .
C12 C 0.8567(7) 0.3385(4) 0.4603(4) 0.0573(16) Uani 1 1 d . . . . .
H12A H 0.8344 0.2896 0.4861 0.086 Uiso 1 1 calc R U . . .
H12B H 0.8981 0.3950 0.5019 0.086 Uiso 1 1 calc R U . . .
H12C H 0.9309 0.3220 0.4196 0.086 Uiso 1 1 calc R U . . .
C13 C 0.6985(6) 0.5605(3) 0.4988(3) 0.0363(11) Uani 1 1 d . . . . .
H13A H 0.6835 0.5129 0.5267 0.054 Uiso 1 1 calc R U . . .
H13B H 0.6074 0.5905 0.5011 0.054 Uiso 1 1 calc R U . . .
H13C H 0.7852 0.6055 0.5257 0.054 Uiso 1 1 calc R U . . .
C14 C 0.7281(6) 0.8475(3) 0.3149(3) 0.0388(12) Uani 1 1 d . . . . .
H14A H 0.7382 0.8949 0.2867 0.058 Uiso 1 1 calc R U . . .
H14B H 0.8031 0.8642 0.3616 0.058 Uiso 1 1 calc R U . . .
H14C H 0.6261 0.8415 0.3341 0.058 Uiso 1 1 calc R U . . .
C15 C 0.7458(6) 0.8094(3) 0.1261(3) 0.0391(12) Uani 1 1 d . . . . .
H15A H 0.6718 0.8498 0.1515 0.047 Uiso 1 1 calc R U . . .
H15B H 0.7047 0.7756 0.0700 0.047 Uiso 1 1 calc R U . . .
C16 C 0.8937(6) 0.8676(4) 0.1217(3) 0.0468(13) Uani 1 1 d . . . . .
H16A H 0.8755 0.9098 0.0901 0.070 Uiso 1 1 calc R U . . .
H16B H 0.9668 0.8283 0.0952 0.070 Uiso 1 1 calc R U . . .
H16C H 0.9342 0.9023 0.1769 0.070 Uiso 1 1 calc R U . . .
C17 C 0.8059(6) 0.6053(3) 0.0550(3) 0.0375(11) Uani 1 1 d . . . . .
H17A H 0.8917 0.5704 0.0498 0.056 Uiso 1 1 calc R U . . .
H17B H 0.8232 0.6512 0.0254 0.056 Uiso 1 1 calc R U . . .
H17C H 0.7128 0.5640 0.0320 0.056 Uiso 1 1 calc R U . . .
C18 C 0.7254(5) 0.7181(3) 0.4224(3) 0.0265(9) Uani 1 1 d . . . . .
C19 C 0.8447(5) 0.7653(3) 0.4778(3) 0.0307(10) Uani 1 1 d . . . . .
H19 H 0.9455 0.7572 0.4643 0.037 Uiso 1 1 calc R U . . .
C20 C 0.8203(5) 0.8237(3) 0.5521(3) 0.0324(11) Uani 1 1 d . . . . .
H20 H 0.9037 0.8547 0.5893 0.039 Uiso 1 1 calc R U . . .
C21 C 0.6742(5) 0.8372(3) 0.5723(3) 0.0282(10) Uani 1 1 d . . . . .
C22 C 0.5543(5) 0.7931(3) 0.5163(2) 0.0262(9) Uani 1 1 d . . . . .
H22 H 0.4539 0.8038 0.5287 0.031 Uiso 1 1 calc R U . . .
C23 C 0.5798(5) 0.7331(3) 0.4421(3) 0.0298(10) Uani 1 1 d . . . . .
H23 H 0.4966 0.7023 0.4046 0.036 Uiso 1 1 calc R U . . .
C24 C 1.0382(5) 0.5321(3) 0.2196(3) 0.0287(10) Uani 1 1 d . . . . .
C25 C 1.1089(5) 0.5209(3) 0.2885(3) 0.0359(11) Uani 1 1 d . . . . .
H25 H 1.0483 0.5035 0.3277 0.043 Uiso 1 1 calc R U . . .
C26 C 1.2657(6) 0.5343(4) 0.3024(3) 0.0423(12) Uani 1 1 d . . . . .
H26 H 1.3096 0.5269 0.3511 0.051 Uiso 1 1 calc R U . . .
C27 C 1.3578(6) 0.5580(3) 0.2471(3) 0.0371(11) Uani 1 1 d . . . . .
H27 H 1.4648 0.5664 0.2565 0.045 Uiso 1 1 calc R U . . .
C28 C 1.2915(6) 0.5693(3) 0.1771(3) 0.0395(12) Uani 1 1 d . . . . .
H28 H 1.3534 0.5854 0.1378 0.047 Uiso 1 1 calc R U . . .
C29 C 1.1361(5) 0.5574(3) 0.1641(3) 0.0358(11) Uani 1 1 d . . . . .
H29 H 1.0932 0.5665 0.1161 0.043 Uiso 1 1 calc R U . . .
C30 C 0.7853(5) 0.4392(3) 0.1203(3) 0.0312(10) Uani 1 1 d . . . . .
C31 C 0.8718(6) 0.3856(3) 0.0652(3) 0.0350(11) Uani 1 1 d . . . . .
H31 H 0.9788 0.3952 0.0751 0.042 Uiso 1 1 calc R U . . .
C32 C 0.8072(7) 0.3186(4) -0.0038(3) 0.0478(14) Uani 1 1 d . . . . .
H32 H 0.8694 0.2831 -0.0402 0.057 Uiso 1 1 calc R U . . .
C33 C 0.6510(7) 0.3040(4) -0.0191(3) 0.0511(15) Uani 1 1 d . . . . .
H33 H 0.6056 0.2582 -0.0661 0.061 Uiso 1 1 calc R U . . .
C34 C 0.5622(6) 0.3559(4) 0.0338(3) 0.0473(14) Uani 1 1 d . . . . .
H34 H 0.4553 0.3466 0.0235 0.057 Uiso 1 1 calc R U . . .
C35 C 0.6295(6) 0.4220(3) 0.1026(3) 0.0399(12) Uani 1 1 d . . . . .
H35 H 0.5666 0.4569 0.1390 0.048 Uiso 1 1 calc R U . . .
C36 C 0.7371(5) 0.8590(3) 0.7411(3) 0.0349(11) Uani 1 1 d . . . . .
H36 H 0.8376 0.8469 0.7194 0.042 Uiso 1 1 calc R U . . .
C37 C 0.6478(7) 0.7661(3) 0.7372(4) 0.0481(14) Uani 1 1 d . . . . .
H37A H 0.5458 0.7749 0.7565 0.058 Uiso 1 1 calc R U . . .
H37B H 0.6353 0.7275 0.6800 0.058 Uiso 1 1 calc R U . . .
C38 C 0.7276(8) 0.7178(4) 0.7892(4) 0.0653(18) Uani 1 1 d . . . . .
H38A H 0.6626 0.6610 0.7893 0.078 Uiso 1 1 calc R U . . .
H38B H 0.8232 0.7010 0.7652 0.078 Uiso 1 1 calc R U . . .
C39 C 0.7621(8) 0.7774(4) 0.8757(4) 0.0628(18) Uani 1 1 d . . . . .
H39A H 0.8213 0.7460 0.9065 0.075 Uiso 1 1 calc R U . . .
H39B H 0.6660 0.7872 0.9021 0.075 Uiso 1 1 calc R U . . .
C40 C 0.8509(8) 0.8692(5) 0.8791(4) 0.0658(18) Uani 1 1 d . . . . .
H40A H 0.8661 0.9076 0.9364 0.079 Uiso 1 1 calc R U . . .
H40B H 0.9519 0.8600 0.8583 0.079 Uiso 1 1 calc R U . . .
C41 C 0.7681(7) 0.9177(4) 0.8285(3) 0.0525(15) Uani 1 1 d . . . . .
H41A H 0.6712 0.9319 0.8523 0.063 Uiso 1 1 calc R U . . .
H41B H 0.8303 0.9758 0.8297 0.063 Uiso 1 1 calc R U . . .
C42 C 0.7482(5) 1.0217(3) 0.6758(3) 0.0323(10) Uani 1 1 d . . . . .
H42 H 0.8588 1.0173 0.6812 0.039 Uiso 1 1 calc R U . . .
C43 C 0.7111(6) 1.0977(3) 0.7482(3) 0.0427(12) Uani 1 1 d . . . . .
H43A H 0.7367 1.0835 0.7995 0.051 Uiso 1 1 calc R U . . .
H43B H 0.6012 1.1015 0.7449 0.051 Uiso 1 1 calc R U . . .
C44 C 0.7999(7) 1.1894(3) 0.7490(4) 0.0562(16) Uani 1 1 d . . . . .
H44A H 0.7707 1.2378 0.7951 0.067 Uiso 1 1 calc R U . . .
H44B H 0.9095 1.1871 0.7574 0.067 Uiso 1 1 calc R U . . .
C45 C 0.7703(7) 1.2126(4) 0.6704(4) 0.0561(16) Uani 1 1 d . . . . .
H45A H 0.8350 1.2699 0.6715 0.067 Uiso 1 1 calc R U . . .
H45B H 0.6632 1.2224 0.6651 0.067 Uiso 1 1 calc R U . . .
C46 C 0.8035(7) 1.1364(4) 0.5976(4) 0.0520(15) Uani 1 1 d . . . . .
H46A H 0.9132 1.1318 0.5997 0.062 Uiso 1 1 calc R U . . .
H46B H 0.7769 1.1512 0.5467 0.062 Uiso 1 1 calc R U . . .
C47 C 0.7147(6) 1.0450(3) 0.5963(3) 0.0420(12) Uani 1 1 d . . . . .
H47A H 0.7426 0.9967 0.5497 0.050 Uiso 1 1 calc R U . . .
H47B H 0.6049 1.0475 0.5890 0.050 Uiso 1 1 calc R U . . .
O O 0.5262(12) 0.0001(9) -0.0063(8) 0.069(3) Uiso 0.5 1 d D U P A -1
C48 C 0.6069(17) 0.0875(10) 0.0067(10) 0.082(4) Uiso 0.5 1 d D U P A -1
H48A H 0.5447 0.1334 0.0363 0.098 Uiso 0.5 1 calc R U P A -1
H48B H 0.6255 0.0985 -0.0467 0.098 Uiso 0.5 1 calc R U P A -1
C49 C 0.750(2) 0.0990(15) 0.0526(12) 0.102(7) Uiso 0.5 1 d D U P A -1
H49A H 0.8042 0.1596 0.0576 0.153 Uiso 0.5 1 calc R U P A -1
H49B H 0.8104 0.0524 0.0245 0.153 Uiso 0.5 1 calc R U P A -1
H49C H 0.7315 0.0928 0.1071 0.153 Uiso 0.5 1 calc R U P A -1
C50 C 0.3949(17) -0.0133(11) -0.0575(10) 0.085(5) Uiso 0.5 1 d D U P A -1
H50A H 0.4229 -0.0058 -0.1110 0.102 Uiso 0.5 1 calc R U P A -1
H50B H 0.3297 0.0335 -0.0335 0.102 Uiso 0.5 1 calc R U P A -1
C51 C 0.312(2) -0.1022(12) -0.0693(11) 0.087(6) Uiso 0.5 1 d D U P A -1
H51A H 0.2234 -0.1104 -0.1074 0.130 Uiso 0.5 1 calc R U P A -1
H51B H 0.2783 -0.1083 -0.0170 0.130 Uiso 0.5 1 calc R U P A -1
H51C H 0.3771 -0.1485 -0.0917 0.130 Uiso 0.5 1 calc R U P A -1


_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
Au Cl 2.2875(13) . ?
Au P 2.2351(13) . ?
P C21 1.817(4) . ?
P C36 1.838(5) . ?
P C42 1.845(4) . ?
N1 B 1.574(6) . ?
N1 C1 1.346(6) . ?
N1 C4 1.390(5) . ?
N2 B 1.592(6) . ?
N2 C6 1.398(5) . ?
N2 C9 1.353(5) . ?
B C24 1.646(7) . ?
B C30 1.609(6) . ?
C1 C2 1.417(6) . ?
C1 C10 1.489(6) . ?
C2 C3 1.383(6) . ?
C2 C11 1.496(6) . ?
C3 C4 1.423(6) . ?
C3 C13 1.500(6) . ?
C4 C5 1.396(6) . ?
C5 C6 1.387(6) . ?
C5 C18 1.486(6) . ?
C6 C7 1.425(6) . ?
C7 C8 1.385(6) . ?
C7 C14 1.494(6) . ?
C8 C9 1.412(6) . ?
C8 C15 1.512(6) . ?
C9 C17 1.484(6) . ?
C10 H10A 0.980 . ?
C10 H10B 0.980 . ?
C10 H10C 0.980 . ?
C11 H11A 0.990 . ?
C11 H11B 0.990 . ?
C11 C12 1.507(7) . ?
C12 H12A 0.980 . ?
C12 H12B 0.980 . ?
C12 H12C 0.980 . ?
C13 H13A 0.980 . ?
C13 H13B 0.980 . ?
C13 H13C 0.980 . ?
C14 H14A 0.980 . ?
C14 H14B 0.980 . ?
C14 H14C 0.980 . ?
C15 H15A 0.990 . ?
C15 H15B 0.990 . ?
C15 C16 1.519(7) . ?
C16 H16A 0.980 . ?
C16 H16B 0.980 . ?
C16 H16C 0.980 . ?
C17 H17A 0.980 . ?
C17 H17B 0.980 . ?
C17 H17C 0.980 . ?
C18 C19 1.387(6) . ?
C18 C23 1.382(6) . ?
C19 H19 0.950 . ?
C19 C20 1.379(6) . ?
C20 H20 0.950 . ?
C20 C21 1.384(7) . ?
C21 C22 1.386(6) . ?
C22 H22 0.950 . ?
C22 C23 1.392(6) . ?
C23 H23 0.950 . ?
C24 C25 1.383(6) . ?
C24 C29 1.412(6) . ?
C25 H25 0.950 . ?
C25 C26 1.391(7) . ?
C26 H26 0.950 . ?
C26 C27 1.369(7) . ?
C27 H27 0.950 . ?
C27 C28 1.384(7) . ?
C28 H28 0.950 . ?
C28 C29 1.378(7) . ?
C29 H29 0.950 . ?
C30 C31 1.392(7) . ?
C30 C35 1.390(7) . ?
C31 H31 0.950 . ?
C31 C32 1.387(6) . ?
C32 H32 0.950 . ?
C32 C33 1.389(8) . ?
C33 H33 0.950 . ?
C33 C34 1.373(8) . ?
C34 H34 0.950 . ?
C34 C35 1.386(7) . ?
C35 H35 0.950 . ?
C36 H36 1.000 . ?
C36 C37 1.535(7) . ?
C36 C41 1.513(7) . ?
C37 H37A 0.990 . ?
C37 H37B 0.990 . ?
C37 C38 1.521(8) . ?
C38 H38A 0.990 . ?
C38 H38B 0.990 . ?
C38 C39 1.508(9) . ?
C39 H39A 0.990 . ?
C39 H39B 0.990 . ?
C39 C40 1.521(9) . ?
C40 H40A 0.990 . ?
C40 H40B 0.990 . ?
C40 C41 1.520(8) . ?
C41 H41A 0.990 . ?
C41 H41B 0.990 . ?
C42 H42 1.000 . ?
C42 C43 1.526(6) . ?
C42 C47 1.532(7) . ?
C43 H43A 0.990 . ?
C43 H43B 0.990 . ?
C43 C44 1.531(7) . ?
C44 H44A 0.990 . ?
C44 H44B 0.990 . ?
C44 C45 1.509(8) . ?
C45 H45A 0.990 . ?
C45 H45B 0.990 . ?
C45 C46 1.522(8) . ?
C46 H46A 0.990 . ?
C46 H46B 0.990 . ?
C46 C47 1.525(7) . ?
C47 H47A 0.990 . ?
C47 H47B 0.990 . ?
O C48 1.404(15) . ?
O C50 1.399(17) . ?
C48 H48A 0.990 . ?
C48 H48B 0.990 . ?
C48 C49 1.441(18) . ?
C49 H49A 0.980 . ?
C49 H49B 0.980 . ?
C49 H49C 0.980 . ?
C50 H50A 0.990 . ?
C50 H50B 0.990 . ?
C50 C51 1.435(18) . ?
C51 H51A 0.980 . ?
C51 H51B 0.980 . ?
C51 H51C 0.980 . ?

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
Cl Au P 178.27(5) . . ?
Au P C21 112.53(15) . . ?
Au P C36 113.34(16) . . ?
Au P C42 113.90(17) . . ?
C21 P C36 102.2(2) . . ?
C21 P C42 104.0(2) . . ?
C36 P C42 109.8(2) . . ?
B N1 C1 127.5(4) . . ?
B N1 C4 122.7(3) . . ?
C1 N1 C4 108.0(4) . . ?
B N2 C6 122.4(3) . . ?
B N2 C9 129.8(4) . . ?
C6 N2 C9 107.1(4) . . ?
N1 B N2 104.2(4) . . ?
N1 B C24 107.3(4) . . ?
N1 B C30 109.7(4) . . ?
N2 B C24 108.8(3) . . ?
N2 B C30 110.0(4) . . ?
C24 B C30 116.2(4) . . ?
N1 C1 C2 109.6(4) . . ?
N1 C1 C10 124.5(4) . . ?
C2 C1 C10 125.8(4) . . ?
C1 C2 C3 107.3(4) . . ?
C1 C2 C11 124.7(4) . . ?
C3 C2 C11 127.9(4) . . ?
C2 C3 C4 106.7(4) . . ?
C2 C3 C13 123.7(4) . . ?
C4 C3 C13 129.6(4) . . ?
N1 C4 C3 108.3(4) . . ?
N1 C4 C5 120.1(4) . . ?
C3 C4 C5 131.5(4) . . ?
C4 C5 C6 122.5(4) . . ?
C4 C5 C18 117.5(4) . . ?
C6 C5 C18 119.9(4) . . ?
N2 C6 C5 119.7(4) . . ?
N2 C6 C7 108.9(4) . . ?
C5 C6 C7 130.9(4) . . ?
C6 C7 C8 106.2(4) . . ?
C6 C7 C14 128.6(4) . . ?
C8 C7 C14 125.2(4) . . ?
C7 C8 C9 107.7(4) . . ?
C7 C8 C15 126.0(4) . . ?
C9 C8 C15 126.3(4) . . ?
N2 C9 C8 110.1(4) . . ?
N2 C9 C17 124.8(4) . . ?
C8 C9 C17 125.1(4) . . ?
C1 C10 H10A 109.5 . . ?
C1 C10 H10B 109.5 . . ?
C1 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C2 C11 H11A 108.8 . . ?
C2 C11 H11B 108.8 . . ?
C2 C11 C12 113.8(4) . . ?
H11A C11 H11B 107.7 . . ?
H11A C11 C12 108.8 . . ?
H11B C11 C12 108.8 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C3 C13 H13A 109.5 . . ?
C3 C13 H13B 109.5 . . ?
C3 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C7 C14 H14A 109.5 . . ?
C7 C14 H14B 109.5 . . ?
C7 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C8 C15 H15A 108.9 . . ?
C8 C15 H15B 108.9 . . ?
C8 C15 C16 113.3(4) . . ?
H15A C15 H15B 107.7 . . ?
H15A C15 C16 108.9 . . ?
H15B C15 C16 108.9 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C9 C17 H17A 109.5 . . ?
C9 C17 H17B 109.5 . . ?
C9 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C5 C18 C19 120.1(4) . . ?
C5 C18 C23 121.5(4) . . ?
C19 C18 C23 118.3(4) . . ?
C18 C19 H19 119.2 . . ?
C18 C19 C20 121.5(4) . . ?
H19 C19 C20 119.2 . . ?
C19 C20 H20 120.0 . . ?
C19 C20 C21 120.0(4) . . ?
H20 C20 C21 120.0 . . ?
P C21 C20 120.0(3) . . ?
P C21 C22 120.9(4) . . ?
C20 C21 C22 119.1(4) . . ?
C21 C22 H22 119.8 . . ?
C21 C22 C23 120.5(4) . . ?
H22 C22 C23 119.8 . . ?
C18 C23 C22 120.5(4) . . ?
C18 C23 H23 119.8 . . ?
C22 C23 H23 119.8 . . ?
B C24 C25 122.9(4) . . ?
B C24 C29 121.8(4) . . ?
C25 C24 C29 115.4(4) . . ?
C24 C25 H25 118.9 . . ?
C24 C25 C26 122.3(5) . . ?
H25 C25 C26 118.9 . . ?
C25 C26 H26 119.5 . . ?
C25 C26 C27 121.0(5) . . ?
H26 C26 C27 119.5 . . ?
C26 C27 H27 120.7 . . ?
C26 C27 C28 118.6(5) . . ?
H27 C27 C28 120.7 . . ?
C27 C28 H28 119.9 . . ?
C27 C28 C29 120.3(5) . . ?
H28 C28 C29 119.9 . . ?
C24 C29 C28 122.5(5) . . ?
C24 C29 H29 118.7 . . ?
C28 C29 H29 118.7 . . ?
B C30 C31 124.7(4) . . ?
B C30 C35 119.0(4) . . ?
C31 C30 C35 116.2(4) . . ?
C30 C31 H31 118.9 . . ?
C30 C31 C32 122.3(5) . . ?
H31 C31 C32 118.9 . . ?
C31 C32 H32 120.3 . . ?
C31 C32 C33 119.5(5) . . ?
H32 C32 C33 120.3 . . ?
C32 C33 H33 120.1 . . ?
C32 C33 C34 119.8(5) . . ?
H33 C33 C34 120.1 . . ?
C33 C34 H34 120.2 . . ?
C33 C34 C35 119.6(5) . . ?
H34 C34 C35 120.2 . . ?
C30 C35 C34 122.6(5) . . ?
C30 C35 H35 118.7 . . ?
C34 C35 H35 118.7 . . ?
P C36 H36 106.8 . . ?
P C36 C37 109.4(3) . . ?
P C36 C41 115.7(4) . . ?
H36 C36 C37 106.8 . . ?
H36 C36 C41 106.8 . . ?
C37 C36 C41 110.9(4) . . ?
C36 C37 H37A 109.3 . . ?
C36 C37 H37B 109.3 . . ?
C36 C37 C38 111.6(5) . . ?
H37A C37 H37B 108.0 . . ?
H37A C37 C38 109.3 . . ?
H37B C37 C38 109.3 . . ?
C37 C38 H38A 109.3 . . ?
C37 C38 H38B 109.3 . . ?
C37 C38 C39 111.4(5) . . ?
H38A C38 H38B 108.0 . . ?
H38A C38 C39 109.3 . . ?
H38B C38 C39 109.3 . . ?
C38 C39 H39A 109.3 . . ?
C38 C39 H39B 109.3 . . ?
C38 C39 C40 111.8(5) . . ?
H39A C39 H39B 107.9 . . ?
H39A C39 C40 109.3 . . ?
H39B C39 C40 109.3 . . ?
C39 C40 H40A 109.4 . . ?
C39 C40 H40B 109.4 . . ?
C39 C40 C41 111.1(5) . . ?
H40A C40 H40B 108.0 . . ?
H40A C40 C41 109.4 . . ?
H40B C40 C41 109.4 . . ?
C36 C41 C40 110.8(5) . . ?
C36 C41 H41A 109.5 . . ?
C36 C41 H41B 109.5 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 108.1 . . ?
P C42 H42 108.3 . . ?
P C42 C43 112.2(3) . . ?
P C42 C47 109.7(3) . . ?
H42 C42 C43 108.3 . . ?
H42 C42 C47 108.3 . . ?
C43 C42 C47 109.8(4) . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
C42 C43 C44 110.9(5) . . ?
H43A C43 H43B 108.0 . . ?
H43A C43 C44 109.5 . . ?
H43B C43 C44 109.5 . . ?
C43 C44 H44A 109.3 . . ?
C43 C44 H44B 109.3 . . ?
C43 C44 C45 111.7(4) . . ?
H44A C44 H44B 107.9 . . ?
H44A C44 C45 109.3 . . ?
H44B C44 C45 109.3 . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
C44 C45 C46 110.7(5) . . ?
H45A C45 H45B 108.1 . . ?
H45A C45 C46 109.5 . . ?
H45B C45 C46 109.5 . . ?
C45 C46 H46A 109.3 . . ?
C45 C46 H46B 109.3 . . ?
C45 C46 C47 111.8(5) . . ?
H46A C46 H46B 107.9 . . ?
H46A C46 C47 109.3 . . ?
H46B C46 C47 109.3 . . ?
C42 C47 C46 110.7(4) . . ?
C42 C47 H47A 109.5 . . ?
C42 C47 H47B 109.5 . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
H47A C47 H47B 108.1 . . ?
C48 O C50 112.0(14) . . ?
O C48 H48A 109.1 . . ?
O C48 H48B 109.1 . . ?
O C48 C49 112.4(15) . . ?
H48A C48 H48B 107.9 . . ?
H48A C48 C49 109.1 . . ?
H48B C48 C49 109.1 . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
O C50 H50A 109.3 . . ?
O C50 H50B 109.3 . . ?
O C50 C51 111.5(14) . . ?
H50A C50 H50B 108.0 . . ?
H50A C50 C51 109.3 . . ?
H50B C50 C51 109.3 . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?

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
C1 N1 B N2 166.4(4) . . . . ?
C1 N1 B C24 -78.4(5) . . . . ?
C1 N1 B C30 48.6(6) . . . . ?
C4 N1 B N2 -30.6(5) . . . . ?
C4 N1 B C24 84.6(5) . . . . ?
C4 N1 B C30 -148.4(4) . . . . ?
C6 N2 B N1 30.8(5) . . . . ?
C6 N2 B C24 -83.4(5) . . . . ?
C6 N2 B C30 148.3(4) . . . . ?
C9 N2 B N1 -160.6(4) . . . . ?
C9 N2 B C24 85.2(5) . . . . ?
C9 N2 B C30 -43.1(6) . . . . ?
B N1 C1 C2 165.9(4) . . . . ?
B N1 C1 C10 -10.6(7) . . . . ?
C4 N1 C1 C2 0.8(5) . . . . ?
C4 N1 C1 C10 -175.7(4) . . . . ?
N1 C1 C2 C3 -1.2(5) . . . . ?
N1 C1 C2 C11 -179.8(4) . . . . ?
C10 C1 C2 C3 175.2(5) . . . . ?
C10 C1 C2 C11 -3.4(8) . . . . ?
C1 C2 C3 C4 1.1(5) . . . . ?
C1 C2 C3 C13 -177.7(4) . . . . ?
C11 C2 C3 C4 179.6(5) . . . . ?
C11 C2 C3 C13 0.8(8) . . . . ?
B N1 C4 C3 -166.0(4) . . . . ?
B N1 C4 C5 17.3(6) . . . . ?
C1 N1 C4 C3 -0.2(5) . . . . ?
C1 N1 C4 C5 -176.8(4) . . . . ?
C2 C3 C4 N1 -0.6(5) . . . . ?
C2 C3 C4 C5 175.5(5) . . . . ?
C13 C3 C4 N1 178.1(5) . . . . ?
C13 C3 C4 C5 -5.8(9) . . . . ?
N1 C4 C5 C6 1.8(7) . . . . ?
N1 C4 C5 C18 179.2(4) . . . . ?
C3 C4 C5 C6 -173.9(5) . . . . ?
C3 C4 C5 C18 3.5(7) . . . . ?
C4 C5 C6 N2 -1.5(7) . . . . ?
C4 C5 C6 C7 169.9(5) . . . . ?
C18 C5 C6 N2 -178.8(4) . . . . ?
C18 C5 C6 C7 -7.3(7) . . . . ?
B N2 C6 C5 -17.6(6) . . . . ?
B N2 C6 C7 169.2(4) . . . . ?
C9 N2 C6 C5 171.6(4) . . . . ?
C9 N2 C6 C7 -1.6(5) . . . . ?
N2 C6 C7 C8 2.0(5) . . . . ?
N2 C6 C7 C14 -178.5(4) . . . . ?
C5 C6 C7 C8 -170.2(5) . . . . ?
C5 C6 C7 C14 9.3(8) . . . . ?
C6 C7 C8 C9 -1.5(5) . . . . ?
C6 C7 C8 C15 178.8(4) . . . . ?
C14 C7 C8 C9 178.9(4) . . . . ?
C14 C7 C8 C15 -0.8(8) . . . . ?
B N2 C9 C8 -169.2(4) . . . . ?
B N2 C9 C17 12.3(7) . . . . ?
C6 N2 C9 C8 0.7(5) . . . . ?
C6 N2 C9 C17 -177.8(4) . . . . ?
C7 C8 C9 N2 0.5(5) . . . . ?
C7 C8 C9 C17 179.1(4) . . . . ?
C15 C8 C9 N2 -179.8(4) . . . . ?
C15 C8 C9 C17 -1.3(8) . . . . ?
C1 C2 C11 C12 90.0(6) . . . . ?
C3 C2 C11 C12 -88.3(7) . . . . ?
C7 C8 C15 C16 87.6(6) . . . . ?
C9 C8 C15 C16 -92.1(6) . . . . ?
C4 C5 C18 C19 88.8(5) . . . . ?
C4 C5 C18 C23 -88.2(5) . . . . ?
C6 C5 C18 C19 -93.8(5) . . . . ?
C6 C5 C18 C23 89.2(5) . . . . ?
C5 C18 C19 C20 -175.0(4) . . . . ?
C23 C18 C19 C20 2.1(7) . . . . ?
C18 C19 C20 C21 -0.8(7) . . . . ?
C19 C20 C21 P 177.2(4) . . . . ?
C19 C20 C21 C22 -1.6(7) . . . . ?
Au P C21 C20 -177.0(3) . . . . ?
Au P C21 C22 1.8(4) . . . . ?
C36 P C21 C20 -55.1(4) . . . . ?
C36 P C21 C22 123.7(4) . . . . ?
C42 P C21 C20 59.3(4) . . . . ?
C42 P C21 C22 -122.0(4) . . . . ?
P C21 C22 C23 -176.2(3) . . . . ?
C20 C21 C22 C23 2.6(6) . . . . ?
C5 C18 C23 C22 175.9(4) . . . . ?
C19 C18 C23 C22 -1.1(6) . . . . ?
C21 C22 C23 C18 -1.2(6) . . . . ?
N1 B C24 C25 3.0(6) . . . . ?
N1 B C24 C29 -177.5(4) . . . . ?
N2 B C24 C25 115.1(4) . . . . ?
N2 B C24 C29 -65.4(5) . . . . ?
C30 B C24 C25 -120.1(5) . . . . ?
C30 B C24 C29 59.4(6) . . . . ?
B C24 C25 C26 180.0(4) . . . . ?
C29 C24 C25 C26 0.4(7) . . . . ?
C24 C25 C26 C27 -1.1(8) . . . . ?
C25 C26 C27 C28 0.7(8) . . . . ?
C26 C27 C28 C29 0.3(7) . . . . ?
C27 C28 C29 C24 -1.0(8) . . . . ?
B C24 C29 C28 -178.9(4) . . . . ?
C25 C24 C29 C28 0.6(7) . . . . ?
N1 B C30 C31 -121.1(5) . . . . ?
N1 B C30 C35 57.5(6) . . . . ?
N2 B C30 C31 124.8(5) . . . . ?
N2 B C30 C35 -56.6(5) . . . . ?
C24 B C30 C31 0.7(6) . . . . ?
C24 B C30 C35 179.3(4) . . . . ?
B C30 C31 C32 178.7(5) . . . . ?
C35 C30 C31 C32 0.0(7) . . . . ?
C30 C31 C32 C33 0.1(8) . . . . ?
C31 C32 C33 C34 0.1(9) . . . . ?
C32 C33 C34 C35 -0.5(9) . . . . ?
C33 C34 C35 C30 0.7(8) . . . . ?
B C30 C35 C34 -179.2(5) . . . . ?
C31 C30 C35 C34 -0.4(7) . . . . ?
Au P C36 C37 51.6(4) . . . . ?
Au P C36 C41 -74.5(4) . . . . ?
C21 P C36 C37 -69.8(4) . . . . ?
C21 P C36 C41 164.1(4) . . . . ?
C42 P C36 C37 -179.8(4) . . . . ?
C42 P C36 C41 54.2(4) . . . . ?
P C36 C37 C38 176.2(4) . . . . ?
C41 C36 C37 C38 -55.0(7) . . . . ?
C36 C37 C38 C39 53.9(7) . . . . ?
C37 C38 C39 C40 -54.3(8) . . . . ?
C38 C39 C40 C41 55.8(8) . . . . ?
P C36 C41 C40 -178.5(4) . . . . ?
C37 C36 C41 C40 56.2(6) . . . . ?
C39 C40 C41 C36 -56.7(7) . . . . ?
Au P C42 C43 46.1(4) . . . . ?
Au P C42 C47 -76.2(4) . . . . ?
C21 P C42 C43 169.0(4) . . . . ?
C21 P C42 C47 46.7(4) . . . . ?
C36 P C42 C43 -82.2(4) . . . . ?
C36 P C42 C47 155.5(4) . . . . ?
P C42 C43 C44 -179.3(4) . . . . ?
C47 C42 C43 C44 -57.0(6) . . . . ?
C42 C43 C44 C45 56.7(7) . . . . ?
C43 C44 C45 C46 -55.0(7) . . . . ?
C44 C45 C46 C47 55.2(7) . . . . ?
C45 C46 C47 C42 -56.6(6) . . . . ?
P C42 C47 C46 -179.2(4) . . . . ?
C43 C42 C47 C46 57.0(6) . . . . ?
C50 O C48 C49 -174.2(16) . . . . ?
C48 O C50 C51 -179.0(15) . . . . ?

_refine_diff_density_max         1.492
_refine_diff_density_min         -1.093
_refine_diff_density_rms         0.135

_shelxl_version_number           2013-2

_database_code_depnum_ccdc_archive 'CCDC 987383'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_ljh143

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C79 H109 Ag B2 F6 N4 O2 P2'
_chemical_formula_sum            'C79 H109 Ag B2 F6 N4 O2 P2'
_chemical_formula_weight         1452.13

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0029 0.0015 '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 0.0014 0.0006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0057 0.0031 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0101 0.0057 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0165 0.0096 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.0833 0.0894 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -1.1763 1.0461 '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                   34.386(6)
_cell_length_b                   10.3299(19)
_cell_length_c                   24.444(5)
_cell_angle_alpha                90
_cell_angle_beta                 107.786(2)
_cell_angle_gamma                90
_cell_volume                     8268(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9975
_cell_measurement_theta_min      2.74
_cell_measurement_theta_max      27.33

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.167
_exptl_crystal_F_000             3072
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    0.285
_shelx_estimated_absorpt_T_min   0.972
_shelx_estimated_absorpt_T_max   0.994
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.970
_exptl_absorpt_correction_T_max  0.995
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.6889
_diffrn_radiation_type           synchrotron
_diffrn_source                   'Diamond beamline I19'
_diffrn_measurement_device_type  'Rigaku Saturn 724+ on kappa diffractometer'
_diffrn_measurement_method       'wide-frame ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            35858
_diffrn_reflns_av_unetI/netI     0.1489
_diffrn_reflns_av_R_equivalents  0.1189
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         2.816
_diffrn_reflns_theta_max         27.596
_diffrn_reflns_theta_full        24.415
_diffrn_measured_fraction_theta_max 0.867
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.867
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.867
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             9121
_reflns_number_gt                4487
_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       'Rigaku CrystalClear'
_computing_cell_refinement       'Bruker APEX2'
_computing_data_reduction        'Bruker APEX2'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  SHELXL-2013
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL and local programs'

_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)+(0.0965P)²+13.8223P]
 where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9121
_refine_ls_number_parameters     494
_refine_ls_number_restraints     180
_refine_ls_R_factor_all          0.1893
_refine_ls_R_factor_gt           0.0839
_refine_ls_wR_factor_ref         0.2293
_refine_ls_wR_factor_gt          0.1797
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_restrained_S_all      1.029
_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
Ag Ag 0.5000 0.20053(5) 0.2500 0.0511(3) Uani 1 2 d S T P . .
P P 0.43573(4) 0.12479(12) 0.25742(6) 0.0314(3) Uani 1 1 d . . . . .
N1 N 0.30209(13) 0.7395(4) 0.32254(18) 0.0399(11) Uani 1 1 d . . . . .
N2 N 0.31096(14) 0.6091(5) 0.41238(18) 0.0515(13) Uani 1 1 d . . . . .
B B 0.2915(2) 0.7399(7) 0.3811(3) 0.0502(18) Uani 1 1 d . . . . .
C1 C 0.29184(16) 0.8303(5) 0.2818(3) 0.0455(14) Uani 1 1 d . . . . .
C2 C 0.30446(16) 0.7920(5) 0.2341(2) 0.0441(14) Uani 1 1 d . . . . .
C3 C 0.32340(16) 0.6734(5) 0.2469(2) 0.0401(13) Uani 1 1 d . . . . .
C4 C 0.32208(15) 0.6394(5) 0.3030(2) 0.0360(12) Uani 1 1 d . . . . .
C5 C 0.33740(15) 0.5334(5) 0.3375(2) 0.0391(13) Uani 1 1 d . . . . .
C6 C 0.33329(16) 0.5175(6) 0.3914(2) 0.0465(15) Uani 1 1 d . . . . .
C7 C 0.34652(19) 0.4179(7) 0.4336(3) 0.0606(18) Uani 1 1 d . . . . .
C8 C 0.3320(2) 0.4488(8) 0.4782(2) 0.072(2) Uani 1 1 d . . . . .
C9 C 0.3106(2) 0.5664(7) 0.4642(3) 0.068(2) Uani 1 1 d . . . . .
C10 C 0.27157(19) 0.9566(6) 0.2866(3) 0.0583(17) Uani 1 1 d . . . . .
H10A H 0.2659 0.9602 0.3235 0.087 Uiso 1 1 calc R U . . .
H10B H 0.2459 0.9639 0.2552 0.087 Uiso 1 1 calc R U . . .
H10C H 0.2897 1.0283 0.2843 0.087 Uiso 1 1 calc R U . . .
C11 C 0.2965(2) 0.8685(7) 0.1789(3) 0.0635(18) Uani 1 1 d . . . . .
H11A H 0.2952 0.9618 0.1875 0.076 Uiso 1 1 calc R U . . .
H11B H 0.3196 0.8557 0.1633 0.076 Uiso 1 1 calc R U . . .
C12 C 0.2586(2) 0.8307(8) 0.1355(3) 0.083(2) Uani 1 1 d . . . . .
H12A H 0.2552 0.8818 0.1006 0.125 Uiso 1 1 calc R U . . .
H12B H 0.2355 0.8464 0.1501 0.125 Uiso 1 1 calc R U . . .
H12C H 0.2598 0.7385 0.1266 0.125 Uiso 1 1 calc R U . . .
C13 C 0.34154(19) 0.5990(6) 0.2083(2) 0.0566(16) Uani 1 1 d . . . . .
H13A H 0.3378 0.6475 0.1726 0.085 Uiso 1 1 calc R U . . .
H13B H 0.3279 0.5148 0.1995 0.085 Uiso 1 1 calc R U . . .
H13C H 0.3708 0.5859 0.2275 0.085 Uiso 1 1 calc R U . . .
C14 C 0.3708(2) 0.2980(7) 0.4307(3) 0.073(2) Uani 1 1 d . . . . .
H14A H 0.3755 0.2481 0.4662 0.109 Uiso 1 1 calc R U . . .
H14B H 0.3972 0.3230 0.4261 0.109 Uiso 1 1 calc R U . . .
H14C H 0.3557 0.2450 0.3978 0.109 Uiso 1 1 calc R U . . .
C15 C 0.3378(3) 0.3758(11) 0.5326(4) 0.113(4) Uani 1 1 d . . . . .
H15A H 0.3361 0.4356 0.5635 0.136 Uiso 1 1 calc R U . . .
H15B H 0.3650 0.3342 0.5447 0.136 Uiso 1 1 calc R U . . .
C16 C 0.3050(4) 0.2751(18) 0.5225(6) 0.227(10) Uani 1 1 d . . . . .
H16A H 0.3082 0.2266 0.5581 0.341 Uiso 1 1 calc R U . . .
H16B H 0.3072 0.2156 0.4924 0.341 Uiso 1 1 calc R U . . .
H16C H 0.2782 0.3171 0.5105 0.341 Uiso 1 1 calc R U . . .
C17 C 0.2884(2) 0.6344(9) 0.5009(3) 0.089(3) Uani 1 1 d . . . . .
H17A H 0.2763 0.7151 0.4822 0.133 Uiso 1 1 calc R U . . .
H17B H 0.3077 0.6540 0.5387 0.133 Uiso 1 1 calc R U . . .
H17C H 0.2667 0.5780 0.5057 0.133 Uiso 1 1 calc R U . . .
C18 C 0.36044(16) 0.4323(5) 0.3163(2) 0.0373(13) Uani 1 1 d . . . . .
C19 C 0.40191(16) 0.4465(5) 0.3268(2) 0.0426(14) Uani 1 1 d . . . . .
H19 H 0.4155 0.5201 0.3471 0.051 Uiso 1 1 calc R U . . .
C20 C 0.42383(16) 0.3528(5) 0.3076(2) 0.0403(13) Uani 1 1 d . . . . .
H20 H 0.4524 0.3636 0.3145 0.048 Uiso 1 1 calc R U . . .
C21 C 0.40457(14) 0.2443(5) 0.2788(2) 0.0323(11) Uani 1 1 d . . . . .
C22 C 0.36236(15) 0.2321(5) 0.2679(2) 0.0402(13) Uani 1 1 d . . . . .
H22 H 0.3485 0.1588 0.2476 0.048 Uiso 1 1 calc R U . . .
C23 C 0.34077(15) 0.3261(5) 0.2865(2) 0.0398(13) Uani 1 1 d . . . . .
H23 H 0.3121 0.3173 0.2786 0.048 Uiso 1 1 calc R U . . .
C24 C 0.3149(2) 0.8609(7) 0.4202(3) 0.075(2) Uani 1 1 d . . . . .
H24A H 0.3055 0.8692 0.4541 0.112 Uiso 1 1 calc R U . . .
H24B H 0.3087 0.9408 0.3976 0.112 Uiso 1 1 calc R U . . .
H24C H 0.3444 0.8455 0.4325 0.112 Uiso 1 1 calc R U . . .
C25 C 0.24232(18) 0.7319(6) 0.3680(3) 0.0556(17) Uani 1 1 d . . . . .
H25A H 0.2312 0.6637 0.3396 0.083 Uiso 1 1 calc R U . . .
H25B H 0.2300 0.8152 0.3529 0.083 Uiso 1 1 calc R U . . .
H25C H 0.2361 0.7119 0.4036 0.083 Uiso 1 1 calc R U . . .
C26 C 0.40349(16) 0.0573(5) 0.1897(2) 0.0435(14) Uani 1 1 d . . . . .
H26 H 0.3778 0.0242 0.1957 0.052 Uiso 1 1 calc R U . . .
C27 C 0.3925(2) 0.1611(7) 0.1444(3) 0.078(2) Uani 1 1 d . . . . .
H27A H 0.4178 0.2030 0.1418 0.093 Uiso 1 1 calc R U . . .
H27B H 0.3758 0.2280 0.1556 0.093 Uiso 1 1 calc R U . . .
C28 C 0.3686(3) 0.1061(9) 0.0852(3) 0.110(3) Uani 1 1 d . . . . .
H28A H 0.3421 0.0710 0.0867 0.132 Uiso 1 1 calc R U . . .
H28B H 0.3629 0.1762 0.0563 0.132 Uiso 1 1 calc R U . . .
C29 C 0.3927(3) -0.0002(8) 0.0676(3) 0.089(3) Uani 1 1 d . . . . .
H29A H 0.3766 -0.0358 0.0299 0.106 Uiso 1 1 calc R U . . .
H29B H 0.4184 0.0357 0.0639 0.106 Uiso 1 1 calc R U . . .
C30 C 0.4021(2) -0.1062(7) 0.1119(3) 0.072(2) Uani 1 1 d . . . . .
H30A H 0.4187 -0.1737 0.1007 0.086 Uiso 1 1 calc R U . . .
H30B H 0.3763 -0.1467 0.1130 0.086 Uiso 1 1 calc R U . . .
C31 C 0.42524(17) -0.0555(5) 0.1716(2) 0.0471(14) Uani 1 1 d . . . . .
H31A H 0.4286 -0.1266 0.1998 0.056 Uiso 1 1 calc R U . . .
H31B H 0.4528 -0.0273 0.1719 0.056 Uiso 1 1 calc R U . . .
C32 C 0.44368(15) -0.0018(5) 0.3130(2) 0.0383(13) Uani 1 1 d . . . . .
H32 H 0.4597 -0.0723 0.3018 0.046 Uiso 1 1 calc R U . . .
C33 C 0.47001(18) 0.0495(6) 0.3701(2) 0.0497(15) Uani 1 1 d . . . . .
H33A H 0.4552 0.1192 0.3832 0.060 Uiso 1 1 calc R U . . .
H33B H 0.4953 0.0872 0.3655 0.060 Uiso 1 1 calc R U . . .
C34 C 0.4812(2) -0.0566(8) 0.4152(3) 0.077(2) Uani 1 1 d . . . . .
H34A H 0.4977 -0.1233 0.4035 0.092 Uiso 1 1 calc R U . . .
H34B H 0.4979 -0.0196 0.4523 0.092 Uiso 1 1 calc R U . . .
C35 C 0.4435(3) -0.1183(8) 0.4227(3) 0.089(2) Uani 1 1 d . . . . .
H35A H 0.4515 -0.1892 0.4512 0.107 Uiso 1 1 calc R U . . .
H35B H 0.4280 -0.0533 0.4372 0.107 Uiso 1 1 calc R U . . .
C36 C 0.4172(2) -0.1713(6) 0.3664(4) 0.078(2) Uani 1 1 d . . . . .
H36A H 0.3921 -0.2091 0.3716 0.094 Uiso 1 1 calc R U . . .
H36B H 0.4321 -0.2412 0.3535 0.094 Uiso 1 1 calc R U . . .
C37 C 0.40525(18) -0.0654(6) 0.3198(3) 0.0551(16) Uani 1 1 d . . . . .
H37A H 0.3891 -0.1040 0.2828 0.066 Uiso 1 1 calc R U . . .
H37B H 0.3882 0.0009 0.3308 0.066 Uiso 1 1 calc R U . . .
O1 O 0.5079(4) 0.4238(6) 0.2644(4) 0.052(3) Uani 0.5 1 d D U P A -1
O2 O 0.4718(3) 0.3188(8) 0.1460(3) 0.059(2) Uani 0.5 1 d D U P A -1
C38 C 0.5077(6) 0.6458(11) 0.2708(6) 0.085(4) Uani 0.5 1 d D U P A -1
C39 C 0.4963(5) 0.5214(9) 0.2351(5) 0.055(3) Uani 0.5 1 d D U P A -1
C40 C 0.4789(4) 0.5389(12) 0.1762(5) 0.073(4) Uani 0.5 1 d D U P A -1
H40 H 0.4746 0.6249 0.1618 0.088 Uiso 0.5 1 calc R U P A -1
C41 C 0.4674(6) 0.4362(13) 0.1370(6) 0.100(5) Uani 0.5 1 d D U P A -1
C42 C 0.4544(8) 0.4621(18) 0.0721(7) 0.172(6) Uani 0.5 1 d D U P A -1
F1 F 0.5032(8) 0.7549(7) 0.2395(8) 0.095(5) Uani 0.5 1 d D U P A -1
F2 F 0.4867(5) 0.6598(10) 0.3044(6) 0.157(5) Uani 0.5 1 d D U P A -1
F3 F 0.5468(4) 0.6443(9) 0.3045(5) 0.144(4) Uani 0.5 1 d D U P A -1
F4 F 0.4824(6) 0.4158(18) 0.0458(6) 0.233(7) Uani 0.5 1 d D U P A -1
F5 F 0.4238(5) 0.3952(13) 0.0444(5) 0.200(6) Uani 0.5 1 d D U P A -1
F6 F 0.4450(6) 0.5862(11) 0.0591(5) 0.198(6) Uani 0.5 1 d D U P A -1


_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
Ag P 2.4028(13) . ?
Ag P 2.4028(13) 2_655 ?
Ag O1 2.337(6) . ?
Ag O2 2.718(8) . ?
P C21 1.813(5) . ?
P C26 1.826(5) . ?
P C32 1.844(5) . ?
N1 B 1.581(8) . ?
N1 C1 1.336(7) . ?
N1 C4 1.403(6) . ?
N2 B 1.595(8) . ?
N2 C6 1.411(6) . ?
N2 C9 1.344(7) . ?
B C24 1.628(10) . ?
B C25 1.625(9) . ?
C1 C2 1.417(8) . ?
C1 C10 1.502(8) . ?
C2 C3 1.377(7) . ?
C2 C11 1.515(8) . ?
C3 C4 1.430(7) . ?
C3 C13 1.493(7) . ?
C4 C5 1.384(7) . ?
C5 C6 1.377(7) . ?
C5 C18 1.496(7) . ?
C6 C7 1.429(8) . ?
C7 C8 1.368(8) . ?
C7 C14 1.508(8) . ?
C8 C9 1.407(9) . ?
C8 C15 1.489(10) . ?
C9 C17 1.519(8) . ?
C10 H10A 0.980 . ?
C10 H10B 0.980 . ?
C10 H10C 0.980 . ?
C11 H11A 0.990 . ?
C11 H11B 0.990 . ?
C11 C12 1.461(9) . ?
C12 H12A 0.980 . ?
C12 H12B 0.980 . ?
C12 H12C 0.980 . ?
C13 H13A 0.980 . ?
C13 H13B 0.980 . ?
C13 H13C 0.980 . ?
C14 H14A 0.980 . ?
C14 H14B 0.980 . ?
C14 H14C 0.980 . ?
C15 H15A 0.990 . ?
C15 H15B 0.990 . ?
C15 C16 1.498(18) . ?
C16 H16A 0.980 . ?
C16 H16B 0.980 . ?
C16 H16C 0.980 . ?
C17 H17A 0.980 . ?
C17 H17B 0.980 . ?
C17 H17C 0.980 . ?
C18 C19 1.377(7) . ?
C18 C23 1.375(7) . ?
C19 H19 0.950 . ?
C19 C20 1.393(7) . ?
C20 H20 0.950 . ?
C20 C21 1.381(7) . ?
C21 C22 1.399(7) . ?
C22 H22 0.950 . ?
C22 C23 1.381(7) . ?
C23 H23 0.950 . ?
C24 H24A 0.980 . ?
C24 H24B 0.980 . ?
C24 H24C 0.980 . ?
C25 H25A 0.980 . ?
C25 H25B 0.980 . ?
C25 H25C 0.980 . ?
C26 H26 1.000 . ?
C26 C27 1.505(9) . ?
C26 C31 1.522(7) . ?
C27 H27A 0.990 . ?
C27 H27B 0.990 . ?
C27 C28 1.537(9) . ?
C28 H28A 0.990 . ?
C28 H28B 0.990 . ?
C28 C29 1.515(10) . ?
C29 H29A 0.990 . ?
C29 H29B 0.990 . ?
C29 C30 1.504(10) . ?
C30 H30A 0.990 . ?
C30 H30B 0.990 . ?
C30 C31 1.524(8) . ?
C31 H31A 0.990 . ?
C31 H31B 0.990 . ?
C32 H32 1.000 . ?
C32 C33 1.510(7) . ?
C32 C37 1.530(7) . ?
C33 H33A 0.990 . ?
C33 H33B 0.990 . ?
C33 C34 1.518(9) . ?
C34 H34A 0.990 . ?
C34 H34B 0.990 . ?
C34 C35 1.503(10) . ?
C35 H35A 0.990 . ?
C35 H35B 0.990 . ?
C35 C36 1.501(11) . ?
C36 H36A 0.990 . ?
C36 H36B 0.990 . ?
C36 C37 1.541(9) . ?
C37 H37A 0.990 . ?
C37 H37B 0.990 . ?
O1 C39 1.231(11) . ?
O2 C41 1.233(13) . ?
C38 C39 1.535(15) . ?
C38 F1 1.345(16) . ?
C38 F2 1.257(19) . ?
C38 F3 1.347(18) . ?
C39 C40 1.392(14) . ?
C40 H40 0.950 . ?
C40 C41 1.403(14) . ?
C41 C42 1.537(18) . ?
C42 F4 1.39(2) . ?
C42 F5 1.27(2) . ?
C42 F6 1.336(18) . ?

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
P Ag P 141.99(7) . 2_655 ?
P Ag O1 112.2(4) . . ?
P Ag O1 105.4(3) 2_655 . ?
P Ag O2 98.22(19) . . ?
P Ag O2 98.62(18) 2_655 . ?
O1 Ag O2 71.9(3) . . ?
Ag P C21 115.98(17) . . ?
Ag P C26 111.93(18) . . ?
Ag P C32 110.70(17) . . ?
C21 P C26 105.8(2) . . ?
C21 P C32 103.8(2) . . ?
C26 P C32 108.0(3) . . ?
B N1 C1 126.4(4) . . ?
B N1 C4 125.6(5) . . ?
C1 N1 C4 108.0(4) . . ?
B N2 C6 126.1(4) . . ?
B N2 C9 127.4(5) . . ?
C6 N2 C9 106.5(5) . . ?
N1 B N2 104.7(4) . . ?
N1 B C24 109.0(6) . . ?
N1 B C25 109.5(5) . . ?
N2 B C24 108.1(5) . . ?
N2 B C25 108.1(6) . . ?
C24 B C25 116.8(5) . . ?
N1 C1 C2 109.9(5) . . ?
N1 C1 C10 125.1(5) . . ?
C2 C1 C10 125.0(6) . . ?
C1 C2 C3 107.7(5) . . ?
C1 C2 C11 124.7(5) . . ?
C3 C2 C11 127.6(5) . . ?
C2 C3 C4 106.5(4) . . ?
C2 C3 C13 125.1(5) . . ?
C4 C3 C13 128.4(5) . . ?
N1 C4 C3 107.9(4) . . ?
N1 C4 C5 120.7(4) . . ?
C3 C4 C5 131.4(5) . . ?
C4 C5 C6 123.1(5) . . ?
C4 C5 C18 119.0(4) . . ?
C6 C5 C18 118.0(5) . . ?
N2 C6 C5 119.6(5) . . ?
N2 C6 C7 108.0(5) . . ?
C5 C6 C7 132.3(5) . . ?
C6 C7 C8 107.1(5) . . ?
C6 C7 C14 128.0(5) . . ?
C8 C7 C14 124.9(6) . . ?
C7 C8 C9 107.3(5) . . ?
C7 C8 C15 127.8(6) . . ?
C9 C8 C15 124.9(6) . . ?
N2 C9 C8 111.0(5) . . ?
N2 C9 C17 123.8(6) . . ?
C8 C9 C17 125.1(6) . . ?
C1 C10 H10A 109.5 . . ?
C1 C10 H10B 109.5 . . ?
C1 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C2 C11 H11A 109.1 . . ?
C2 C11 H11B 109.1 . . ?
C2 C11 C12 112.7(6) . . ?
H11A C11 H11B 107.8 . . ?
H11A C11 C12 109.1 . . ?
H11B C11 C12 109.1 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C3 C13 H13A 109.5 . . ?
C3 C13 H13B 109.5 . . ?
C3 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C7 C14 H14A 109.5 . . ?
C7 C14 H14B 109.5 . . ?
C7 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C8 C15 H15A 110.0 . . ?
C8 C15 H15B 110.0 . . ?
C8 C15 C16 108.5(8) . . ?
H15A C15 H15B 108.4 . . ?
H15A C15 C16 110.0 . . ?
H15B C15 C16 110.0 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C9 C17 H17A 109.5 . . ?
C9 C17 H17B 109.5 . . ?
C9 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C5 C18 C19 119.3(5) . . ?
C5 C18 C23 120.9(5) . . ?
C19 C18 C23 119.8(4) . . ?
C18 C19 H19 120.0 . . ?
C18 C19 C20 119.9(5) . . ?
H19 C19 C20 120.0 . . ?
C19 C20 H20 119.6 . . ?
C19 C20 C21 120.8(5) . . ?
H20 C20 C21 119.6 . . ?
P C21 C20 117.8(4) . . ?
P C21 C22 123.6(4) . . ?
C20 C21 C22 118.6(4) . . ?
C21 C22 H22 119.8 . . ?
C21 C22 C23 120.3(5) . . ?
H22 C22 C23 119.8 . . ?
C18 C23 C22 120.6(5) . . ?
C18 C23 H23 119.7 . . ?
C22 C23 H23 119.7 . . ?
B C24 H24A 109.5 . . ?
B C24 H24B 109.5 . . ?
B C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
B C25 H25A 109.5 . . ?
B C25 H25B 109.5 . . ?
B C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
P C26 H26 108.5 . . ?
P C26 C27 110.0(4) . . ?
P C26 C31 109.9(4) . . ?
H26 C26 C27 108.5 . . ?
H26 C26 C31 108.5 . . ?
C27 C26 C31 111.5(5) . . ?
C26 C27 H27A 109.3 . . ?
C26 C27 H27B 109.3 . . ?
C26 C27 C28 111.8(6) . . ?
H27A C27 H27B 107.9 . . ?
H27A C27 C28 109.3 . . ?
H27B C27 C28 109.3 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 C29 110.7(6) . . ?
H28A C28 H28B 108.1 . . ?
H28A C28 C29 109.5 . . ?
H28B C28 C29 109.5 . . ?
C28 C29 H29A 109.7 . . ?
C28 C29 H29B 109.7 . . ?
C28 C29 C30 109.9(6) . . ?
H29A C29 H29B 108.2 . . ?
H29A C29 C30 109.7 . . ?
H29B C29 C30 109.7 . . ?
C29 C30 H30A 109.2 . . ?
C29 C30 H30B 109.2 . . ?
C29 C30 C31 111.9(6) . . ?
H30A C30 H30B 107.9 . . ?
H30A C30 C31 109.2 . . ?
H30B C30 C31 109.2 . . ?
C26 C31 C30 112.5(5) . . ?
C26 C31 H31A 109.1 . . ?
C26 C31 H31B 109.1 . . ?
C30 C31 H31A 109.1 . . ?
C30 C31 H31B 109.1 . . ?
H31A C31 H31B 107.8 . . ?
P C32 H32 106.5 . . ?
P C32 C33 110.1(4) . . ?
P C32 C37 116.5(4) . . ?
H32 C32 C33 106.5 . . ?
H32 C32 C37 106.5 . . ?
C33 C32 C37 110.1(4) . . ?
C32 C33 H33A 109.3 . . ?
C32 C33 H33B 109.3 . . ?
C32 C33 C34 111.4(5) . . ?
H33A C33 H33B 108.0 . . ?
H33A C33 C34 109.3 . . ?
H33B C33 C34 109.3 . . ?
C33 C34 H34A 109.4 . . ?
C33 C34 H34B 109.4 . . ?
C33 C34 C35 111.0(6) . . ?
H34A C34 H34B 108.0 . . ?
H34A C34 C35 109.4 . . ?
H34B C34 C35 109.4 . . ?
C34 C35 H35A 109.6 . . ?
C34 C35 H35B 109.6 . . ?
C34 C35 C36 110.2(6) . . ?
H35A C35 H35B 108.1 . . ?
H35A C35 C36 109.6 . . ?
H35B C35 C36 109.6 . . ?
C35 C36 H36A 109.3 . . ?
C35 C36 H36B 109.3 . . ?
C35 C36 C37 111.6(6) . . ?
H36A C36 H36B 108.0 . . ?
H36A C36 C37 109.3 . . ?
H36B C36 C37 109.3 . . ?
C32 C37 C36 110.0(5) . . ?
C32 C37 H37A 109.7 . . ?
C32 C37 H37B 109.7 . . ?
C36 C37 H37A 109.7 . . ?
C36 C37 H37B 109.7 . . ?
H37A C37 H37B 108.2 . . ?
Ag O1 C39 135.9(7) . . ?
Ag O2 C41 126.7(8) . . ?
C39 C38 F1 114.4(12) . . ?
C39 C38 F2 111.7(15) . . ?
C39 C38 F3 111.8(13) . . ?
F1 C38 F2 106.7(16) . . ?
F1 C38 F3 106.1(17) . . ?
F2 C38 F3 105.5(14) . . ?
O1 C39 C38 111.9(10) . . ?
O1 C39 C40 132.0(11) . . ?
C38 C39 C40 115.7(10) . . ?
C39 C40 H40 118.3 . . ?
C39 C40 C41 123.4(12) . . ?
H40 C40 C41 118.3 . . ?
O2 C41 C40 129.0(12) . . ?
O2 C41 C42 109.7(12) . . ?
C40 C41 C42 120.4(13) . . ?
C41 C42 F4 113.1(17) . . ?
C41 C42 F5 112.7(18) . . ?
C41 C42 F6 112.6(14) . . ?
F4 C42 F5 98.4(16) . . ?
F4 C42 F6 111.9(19) . . ?
F5 C42 F6 107.1(18) . . ?

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
C1 N1 B N2 179.8(5) . . . . ?
C1 N1 B C24 -64.8(7) . . . . ?
C1 N1 B C25 64.1(7) . . . . ?
C4 N1 B N2 3.5(7) . . . . ?
C4 N1 B C24 118.9(6) . . . . ?
C4 N1 B C25 -112.2(6) . . . . ?
C6 N2 B N1 1.4(8) . . . . ?
C6 N2 B C24 -114.7(6) . . . . ?
C6 N2 B C25 118.0(6) . . . . ?
C9 N2 B N1 179.0(6) . . . . ?
C9 N2 B C24 62.9(8) . . . . ?
C9 N2 B C25 -64.4(8) . . . . ?
B N1 C1 C2 -176.3(5) . . . . ?
B N1 C1 C10 6.1(9) . . . . ?
C4 N1 C1 C2 0.5(6) . . . . ?
C4 N1 C1 C10 -177.1(5) . . . . ?
N1 C1 C2 C3 -0.5(6) . . . . ?
N1 C1 C2 C11 177.5(5) . . . . ?
C10 C1 C2 C3 177.2(5) . . . . ?
C10 C1 C2 C11 -4.8(9) . . . . ?
C1 C2 C3 C4 0.2(6) . . . . ?
C1 C2 C3 C13 -179.5(5) . . . . ?
C11 C2 C3 C4 -177.7(5) . . . . ?
C11 C2 C3 C13 2.6(9) . . . . ?
B N1 C4 C3 176.5(5) . . . . ?
B N1 C4 C5 -5.2(8) . . . . ?
C1 N1 C4 C3 -0.4(6) . . . . ?
C1 N1 C4 C5 177.9(5) . . . . ?
C2 C3 C4 N1 0.1(6) . . . . ?
C2 C3 C4 C5 -178.0(5) . . . . ?
C13 C3 C4 N1 179.8(5) . . . . ?
C13 C3 C4 C5 1.7(10) . . . . ?
N1 C4 C5 C6 1.7(8) . . . . ?
N1 C4 C5 C18 -176.8(5) . . . . ?
C3 C4 C5 C6 179.6(5) . . . . ?
C3 C4 C5 C18 1.1(9) . . . . ?
C4 C5 C6 N2 3.0(8) . . . . ?
C4 C5 C6 C7 -179.8(6) . . . . ?
C18 C5 C6 N2 -178.5(5) . . . . ?
C18 C5 C6 C7 -1.3(10) . . . . ?
B N2 C6 C5 -4.5(9) . . . . ?
B N2 C6 C7 177.7(6) . . . . ?
C9 N2 C6 C5 177.5(6) . . . . ?
C9 N2 C6 C7 -0.4(7) . . . . ?
N2 C6 C7 C8 0.7(8) . . . . ?
N2 C6 C7 C14 179.1(7) . . . . ?
C5 C6 C7 C8 -176.7(7) . . . . ?
C5 C6 C7 C14 1.6(12) . . . . ?
C6 C7 C8 C9 -0.8(8) . . . . ?
C6 C7 C8 C15 -179.6(9) . . . . ?
C14 C7 C8 C9 -179.2(7) . . . . ?
C14 C7 C8 C15 1.9(14) . . . . ?
B N2 C9 C8 -178.1(6) . . . . ?
B N2 C9 C17 4.3(11) . . . . ?
C6 N2 C9 C8 -0.1(8) . . . . ?
C6 N2 C9 C17 -177.7(7) . . . . ?
C7 C8 C9 N2 0.6(9) . . . . ?
C7 C8 C9 C17 178.1(8) . . . . ?
C15 C8 C9 N2 179.5(8) . . . . ?
C15 C8 C9 C17 -3.0(14) . . . . ?
C1 C2 C11 C12 -91.8(8) . . . . ?
C3 C2 C11 C12 85.8(8) . . . . ?
C7 C8 C15 C16 -86.3(12) . . . . ?
C9 C8 C15 C16 95.0(12) . . . . ?
C4 C5 C18 C19 87.9(6) . . . . ?
C4 C5 C18 C23 -92.0(7) . . . . ?
C6 C5 C18 C19 -90.6(7) . . . . ?
C6 C5 C18 C23 89.5(6) . . . . ?
C5 C18 C19 C20 179.5(5) . . . . ?
C23 C18 C19 C20 -0.5(8) . . . . ?
C18 C19 C20 C21 -0.9(8) . . . . ?
C19 C20 C21 P -178.1(4) . . . . ?
C19 C20 C21 C22 1.5(8) . . . . ?
Ag P C21 C20 -21.8(5) . . . . ?
Ag P C21 C22 158.7(4) . . . . ?
C26 P C21 C20 -146.5(4) . . . . ?
C26 P C21 C22 33.9(5) . . . . ?
C32 P C21 C20 99.9(4) . . . . ?
C32 P C21 C22 -79.7(5) . . . . ?
P C21 C22 C23 178.7(4) . . . . ?
C20 C21 C22 C23 -0.8(8) . . . . ?
C5 C18 C23 C22 -178.8(5) . . . . ?
C19 C18 C23 C22 1.2(8) . . . . ?
C21 C22 C23 C18 -0.5(8) . . . . ?
Ag P C26 C27 -63.8(4) . . . . ?
Ag P C26 C31 59.3(4) . . . . ?
C21 P C26 C27 63.4(5) . . . . ?
C21 P C26 C31 -173.4(4) . . . . ?
C32 P C26 C27 174.1(4) . . . . ?
C32 P C26 C31 -62.8(4) . . . . ?
P C26 C27 C28 174.8(5) . . . . ?
C31 C26 C27 C28 52.7(8) . . . . ?
C26 C27 C28 C29 -56.9(10) . . . . ?
C27 C28 C29 C30 58.2(10) . . . . ?
C28 C29 C30 C31 -56.9(9) . . . . ?
P C26 C31 C30 -173.3(5) . . . . ?
C27 C26 C31 C30 -51.1(7) . . . . ?
C29 C30 C31 C26 53.7(8) . . . . ?
Ag P C32 C33 57.5(4) . . . . ?
Ag P C32 C37 -176.2(4) . . . . ?
C21 P C32 C33 -67.6(4) . . . . ?
C21 P C32 C37 58.6(4) . . . . ?
C26 P C32 C33 -179.6(4) . . . . ?
C26 P C32 C37 -53.4(5) . . . . ?
P C32 C33 C34 -173.5(4) . . . . ?
C37 C32 C33 C34 56.8(6) . . . . ?
C32 C33 C34 C35 -57.8(8) . . . . ?
C33 C34 C35 C36 57.3(9) . . . . ?
C34 C35 C36 C37 -57.2(9) . . . . ?
P C32 C37 C36 178.2(4) . . . . ?
C33 C32 C37 C36 -55.5(7) . . . . ?
C35 C36 C37 C32 56.6(8) . . . . ?
Ag O1 C39 C38 173.7(13) . . . . ?
Ag O1 C39 C40 -14(3) . . . . ?
F1 C38 C39 O1 167(2) . . . . ?
F1 C38 C39 C40 -7(3) . . . . ?
F2 C38 C39 O1 -71(2) . . . . ?
F2 C38 C39 C40 114.7(17) . . . . ?
F3 C38 C39 O1 47(2) . . . . ?
F3 C38 C39 C40 -127.3(16) . . . . ?
O1 C39 C40 C41 6(3) . . . . ?
C38 C39 C40 C41 178.7(16) . . . . ?
Ag O2 C41 C40 6(3) . . . . ?
Ag O2 C41 C42 174.8(12) . . . . ?
C39 C40 C41 O2 -3(3) . . . . ?
C39 C40 C41 C42 -170.8(17) . . . . ?
O2 C41 C42 F4 -59(2) . . . . ?
O2 C41 C42 F5 52(2) . . . . ?
O2 C41 C42 F6 173(2) . . . . ?
C40 C41 C42 F4 111(2) . . . . ?
C40 C41 C42 F5 -138.3(19) . . . . ?
C40 C41 C42 F6 -17(3) . . . . ?

_refine_diff_density_max         0.820
_refine_diff_density_min         -0.846
_refine_diff_density_rms         0.087

_shelxl_version_number           2013-2

_database_code_depnum_ccdc_archive 'CCDC 987384'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_LJH150

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C94 H116 B2 Cu N4 P2 +,P F6 -,2C H Cl3'
_chemical_formula_sum            'C96 H118 B2 Cl6 Cu F6 N4 P3'
_chemical_formula_weight         1832.71

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_H-M_alt        'P 2/c'
_space_group_name_Hall           '-P 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, -y, -z'
'x, -y, z-1/2'

_cell_length_a                   13.7756(6)
_cell_length_b                   10.2495(5)
_cell_length_c                   33.6122(17)
_cell_angle_alpha                90
_cell_angle_beta                 91.672(4)
_cell_angle_gamma                90
_cell_volume                     4743.8(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    7151
_cell_measurement_theta_min      28.61
_cell_measurement_theta_max      3.00

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.283
_exptl_crystal_F_000             1924
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.700
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.170
_exptl_absorpt_coefficient_mu    0.508
_shelx_estimated_absorpt_T_min   0.717
_shelx_estimated_absorpt_T_max   0.919
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.704
_exptl_absorpt_correction_T_max  0.936
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_measurement_device_type  
'Oxford Diffraction Gemini A Ultra diffractometer'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.3968
_diffrn_reflns_number            30847
_diffrn_reflns_av_unetI/netI     0.0431
_diffrn_reflns_av_R_equivalents  0.0394
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_theta_min         3.048
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             9235
_reflns_number_gt                6852
_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, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
;
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  SHELXL-2013
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL and local programs'

_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)+(0.0867P)²+12.1866P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9235
_refine_ls_number_parameters     641
_refine_ls_number_restraints     739
_refine_ls_R_factor_all          0.1101
_refine_ls_R_factor_gt           0.0827
_refine_ls_wR_factor_ref         0.2228
_refine_ls_wR_factor_gt          0.2032
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_restrained_S_all      1.174
_refine_ls_shift/su_max          0.000
_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
Cu Cu 0.5000 0.77805(10) 0.2500 0.0316(3) Uani 0.780(2) 2 d S T P A 1
P1 P 0.39104(11) 0.83435(15) 0.20280(4) 0.0243(3) Uani 0.780(2) 1 d . . P A 1
B B -0.0051(3) 0.2274(5) 0.08918(13) 0.0287(9) Uani 1 1 d . . . . .
N1 N 0.1106(2) 0.2305(3) 0.08744(9) 0.0286(7) Uani 1 1 d . . . . .
N2 N -0.0292(2) 0.3091(3) 0.12709(9) 0.0275(7) Uani 1 1 d . . . . .
C1 C 0.1703(3) 0.1558(4) 0.06608(12) 0.0375(10) Uani 1 1 d . . . . .
C2 C 0.2659(3) 0.2042(4) 0.06883(12) 0.0366(10) Uani 1 1 d . . . . .
C3 C 0.2648(3) 0.3125(4) 0.09317(12) 0.0323(9) Uani 1 1 d . . . . .
C4 C 0.1677(3) 0.3294(4) 0.10525(11) 0.0275(8) Uani 1 1 d . . . . .
C5 C 0.1275(3) 0.4149(4) 0.13206(10) 0.0251(8) Uani 1 1 d . . . . .
C6 C 0.0311(3) 0.4049(4) 0.14372(10) 0.0264(8) Uani 1 1 d . . . . .
C7 C -0.0220(3) 0.4760(4) 0.17206(11) 0.0294(8) Uani 1 1 d . . . . .
C8 C -0.1142(3) 0.4225(4) 0.17206(11) 0.0341(9) Uani 1 1 d . . . . .
C9 C -0.1161(3) 0.3214(4) 0.14371(11) 0.0331(9) Uani 1 1 d . . . . .
C10 C 0.1416(4) 0.0361(6) 0.04313(17) 0.0610(15) Uani 1 1 d . . . . .
H10A H 0.0718 0.0208 0.0456 0.091 Uiso 1 1 calc R U . . .
H10B H 0.1778 -0.0391 0.0537 0.091 Uiso 1 1 calc R U . . .
H10C H 0.1563 0.0483 0.0150 0.091 Uiso 1 1 calc R U . . .
C12 C 0.3584(4) 0.2004(7) 0.00546(16) 0.0645(16) Uani 1 1 d . . . . .
H12A H 0.4146 0.1612 -0.0071 0.097 Uiso 1 1 calc R U . . .
H12B H 0.3660 0.2955 0.0062 0.097 Uiso 1 1 calc R U . . .
H12C H 0.2991 0.1781 -0.0099 0.097 Uiso 1 1 calc R U . . .
C11 C 0.3512(3) 0.1487(5) 0.04753(14) 0.0481(12) Uani 1 1 d . . . . .
H11A H 0.3453 0.0525 0.0466 0.058 Uiso 1 1 calc R U . . .
H11B H 0.4117 0.1703 0.0627 0.058 Uiso 1 1 calc R U . . .
C13 C 0.3524(3) 0.3922(5) 0.10491(15) 0.0475(12) Uani 1 1 d . . . . .
H13A H 0.4095 0.3572 0.0918 0.071 Uiso 1 1 calc R U . . .
H13B H 0.3629 0.3883 0.1339 0.071 Uiso 1 1 calc R U . . .
H13C H 0.3420 0.4830 0.0967 0.071 Uiso 1 1 calc R U . . .
C14 C 0.0122(3) 0.5852(4) 0.19834(12) 0.0397(10) Uani 1 1 d . . . . .
H14A H -0.0414 0.6149 0.2146 0.059 Uiso 1 1 calc R U . . .
H14B H 0.0345 0.6577 0.1819 0.059 Uiso 1 1 calc R U . . .
H14C H 0.0659 0.5548 0.2157 0.059 Uiso 1 1 calc R U . . .
C15 C -0.1984(3) 0.4631(5) 0.19668(13) 0.0435(11) Uani 1 1 d . . . . .
H15A H -0.1731 0.4962 0.2226 0.052 Uiso 1 1 calc R U . . .
H15B H -0.2388 0.3855 0.2019 0.052 Uiso 1 1 calc R U . . .
C16 C -0.2617(4) 0.5669(6) 0.17737(17) 0.0627(15) Uani 1 1 d . . . . .
H16A H -0.3150 0.5883 0.1949 0.094 Uiso 1 1 calc R U . . .
H16B H -0.2883 0.5344 0.1519 0.094 Uiso 1 1 calc R U . . .
H16C H -0.2228 0.6452 0.1728 0.094 Uiso 1 1 calc R U . . .
C17 C -0.2025(3) 0.2416(5) 0.13149(15) 0.0456(11) Uani 1 1 d . . . . .
H17A H -0.1840 0.1784 0.1112 0.068 Uiso 1 1 calc R U . . .
H17B H -0.2536 0.2989 0.1206 0.068 Uiso 1 1 calc R U . . .
H17C H -0.2266 0.1951 0.1547 0.068 Uiso 1 1 calc R U . . .
C18 C -0.0375(3) 0.0774(4) 0.09643(11) 0.0307(9) Uani 1 1 d . . . . .
C19 C -0.1021(3) 0.0060(4) 0.07263(14) 0.0405(10) Uani 1 1 d . . . . .
H19 H -0.1330 0.0469 0.0503 0.049 Uiso 1 1 calc R U . . .
C20 C -0.1228(4) -0.1241(5) 0.08076(17) 0.0509(12) Uani 1 1 d . . . . .
H20 H -0.1663 -0.1716 0.0637 0.061 Uiso 1 1 calc R U . . .
C21 C -0.0801(4) -0.1839(5) 0.11361(18) 0.0612(15) Uani 1 1 d . . . . .
H21 H -0.0936 -0.2728 0.1192 0.073 Uiso 1 1 calc R U . . .
C22 C -0.0187(5) -0.1150(5) 0.13770(17) 0.0626(15) Uani 1 1 d . . . . .
H22 H 0.0103 -0.1556 0.1605 0.075 Uiso 1 1 calc R U . . .
C23 C 0.0021(4) 0.0133(5) 0.12947(14) 0.0477(11) Uani 1 1 d . . . . .
H23 H 0.0450 0.0596 0.1470 0.057 Uiso 1 1 calc R U . . .
C24 C -0.0507(3) 0.3026(4) 0.05050(11) 0.0303(9) Uani 1 1 d . . . . .
C25 C -0.0934(3) 0.4248(4) 0.05337(12) 0.0363(9) Uani 1 1 d . . . . .
H25 H -0.0988 0.4635 0.0789 0.044 Uiso 1 1 calc R U . . .
C26 C -0.1288(3) 0.4926(5) 0.01998(14) 0.0432(11) Uani 1 1 d . . . . .
H26 H -0.1581 0.5758 0.0231 0.052 Uiso 1 1 calc R U . . .
C27 C -0.1215(3) 0.4397(5) -0.01726(13) 0.0447(11) Uani 1 1 d . . . . .
H27 H -0.1453 0.4856 -0.0401 0.054 Uiso 1 1 calc R U . . .
C28 C -0.0791(4) 0.3196(5) -0.02106(13) 0.0494(12) Uani 1 1 d . . . . .
H28 H -0.0731 0.2825 -0.0468 0.059 Uiso 1 1 calc R U . . .
C29 C -0.0452(4) 0.2518(5) 0.01196(13) 0.0434(11) Uani 1 1 d . . . . .
H29 H -0.0172 0.1681 0.0084 0.052 Uiso 1 1 calc R U . . .
C30 C 0.1884(3) 0.5209(4) 0.14927(11) 0.0284(8) Uani 1 1 d . . . . .
C31 C 0.2418(3) 0.5021(4) 0.18470(12) 0.0379(10) Uani 1 1 d . . . . .
H31 H 0.2377 0.4213 0.1984 0.045 Uiso 1 1 calc R U . . .
C32 C 0.2999(3) 0.5990(4) 0.19988(13) 0.0387(10) Uani 1 1 d . . . . .
H32 H 0.3359 0.5849 0.2240 0.046 Uiso 1 1 calc R U . . .
C33 C 0.3069(3) 0.7166(4) 0.18054(12) 0.0363(10) Uani 1 1 d . . . . .
C34 C 0.2529(3) 0.7376(4) 0.14517(13) 0.0408(10) Uani 1 1 d . . . . .
H34 H 0.2569 0.8189 0.1317 0.049 Uiso 1 1 calc R U . . .
C35 C 0.1936(3) 0.6394(4) 0.12980(12) 0.0359(10) Uani 1 1 d . . . . .
H35 H 0.1566 0.6536 0.1059 0.043 Uiso 1 1 calc R U . . .
C36 C 0.4526(3) 0.9019(5) 0.15857(14) 0.0465(11) Uani 1 1 d . . . . .
H36 H 0.4041 0.9256 0.1388 0.056 Uiso 1 1 d R U . A .
C37 C 0.5172(4) 0.7943(6) 0.14186(16) 0.0632(15) Uani 1 1 d . . . . .
H37A H 0.5603 0.7598 0.1635 0.076 Uiso 1 1 calc R U . . .
H37B H 0.4757 0.7217 0.1319 0.076 Uiso 1 1 calc R U . . .
C38 C 0.5774(5) 0.8432(8) 0.1090(2) 0.081(2) Uani 1 1 d . . . . .
H38A H 0.5347 0.8676 0.0860 0.097 Uiso 1 1 calc R U . . .
H38B H 0.6214 0.7729 0.1003 0.097 Uiso 1 1 calc R U . . .
C39 C 0.6372(4) 0.9610(7) 0.1222(2) 0.0761(19) Uani 1 1 d . . . . .
H39A H 0.6835 0.9351 0.1439 0.091 Uiso 1 1 calc R U . . .
H39B H 0.6751 0.9933 0.0997 0.091 Uiso 1 1 calc R U . . .
C40 C 0.5724(4) 1.0677(7) 0.1366(2) 0.0758(19) Uani 1 1 d . . . . .
H40A H 0.6126 1.1429 0.1455 0.091 Uiso 1 1 calc R U . . .
H40B H 0.5291 1.0972 0.1144 0.091 Uiso 1 1 calc R U . . .
C41 C 0.5124(4) 1.0227(5) 0.17027(15) 0.0533(13) Uani 1 1 d . . . . .
H41A H 0.4682 1.0937 0.1781 0.064 Uiso 1 1 calc R U . . .
H41B H 0.5555 1.0017 0.1935 0.064 Uiso 1 1 calc R U . . .
C42 C 0.3132(3) 0.9693(4) 0.22123(13) 0.0379(10) Uani 1 1 d . . . . .
H42 H 0.3564 1.0334 0.2328 0.045 Uiso 1 1 d R U . A .
C43 C 0.2558(3) 0.9143(5) 0.25547(14) 0.0461(11) Uani 1 1 d . . . . .
H43A H 0.3007 0.8703 0.2747 0.055 Uiso 1 1 calc R U . . .
H43B H 0.2089 0.8486 0.2451 0.055 Uiso 1 1 calc R U . . .
C44 C 0.2013(4) 1.0220(6) 0.27669(17) 0.0604(14) Uani 1 1 d . . . . .
H44A H 0.1617 0.9833 0.2978 0.072 Uiso 1 1 calc R U . . .
H44B H 0.2485 1.0829 0.2895 0.072 Uiso 1 1 calc R U . . .
C45 C 0.1361(4) 1.0961(6) 0.2477(2) 0.0686(17) Uani 1 1 d . . . . .
H45A H 0.1046 1.1690 0.2618 0.082 Uiso 1 1 calc R U . . .
H45B H 0.0844 1.0373 0.2372 0.082 Uiso 1 1 calc R U . . .
C46 C 0.1930(4) 1.1497(5) 0.21349(18) 0.0628(15) Uani 1 1 d . . . . .
H46A H 0.2403 1.2151 0.2237 0.075 Uiso 1 1 calc R U . . .
H46B H 0.1480 1.1940 0.1944 0.075 Uiso 1 1 calc R U . . .
C47 C 0.2467(4) 1.0421(5) 0.19218(15) 0.0497(12) Uani 1 1 d . . . . .
H47A H 0.1993 0.9805 0.1799 0.060 Uiso 1 1 calc R U . . .
H47B H 0.2854 1.0804 0.1707 0.060 Uiso 1 1 calc R U . . .
CuX Cu 0.4829(3) 0.8221(5) 0.22979(15) 0.0316(3) Uani 0.1100(11) 1 d . . P A 2
P1X P 0.3786(4) 0.8701(6) 0.19072(17) 0.0243(3) Uani 0.220(2) 1 d . . P A 2
P2 P 0.5000 0.35251(18) 0.2500 0.0447(4) Uani 1 2 d DS TU P . .
F1A F 0.4777(11) 0.3681(19) 0.2036(3) 0.061(3) Uani 0.298(6) 1 d D U P B -1
F2A F 0.3847(7) 0.3459(19) 0.2550(5) 0.069(4) Uani 0.298(6) 1 d D U P B -1
F3A F 0.5134(12) 0.3457(19) 0.2968(3) 0.072(4) Uani 0.298(6) 1 d D U P B -1
F4A F 0.6108(7) 0.3693(18) 0.2443(4) 0.057(3) Uani 0.298(6) 1 d D U P B -1
F5A F 0.5049(17) 0.1993(6) 0.2469(7) 0.039(3) Uani 0.298(6) 1 d D U P B -1
F6A F 0.4911(15) 0.5112(6) 0.2539(6) 0.051(3) Uani 0.298(6) 1 d D U P B -1
F1B F 0.4317(11) 0.3328(19) 0.2099(4) 0.064(4) Uani 0.202(6) 1 d D U P B -2
F2B F 0.4129(10) 0.3936(16) 0.2728(5) 0.079(4) Uani 0.202(6) 1 d D U P B -2
F3B F 0.5747(11) 0.358(2) 0.2847(4) 0.071(4) Uani 0.202(6) 1 d D U P B -2
F4B F 0.5892(9) 0.3018(14) 0.2212(4) 0.066(3) Uani 0.202(6) 1 d D U P B -2
F5B F 0.4806(14) 0.1989(9) 0.2581(6) 0.055(4) Uani 0.202(6) 1 d D U P B -2
F6B F 0.5244(13) 0.4951(10) 0.2354(5) 0.063(4) Uani 0.202(6) 1 d D U P B -2
C48 C -0.3349(4) 0.2943(6) 0.01176(16) 0.0712(15) Uani 1 1 d D U . . .
H48 H -0.2662 0.3096 0.0130 0.085 Uiso 0.543(19) 1 d R U P C 1
H48A H -0.2677 0.3145 0.0168 0.085 Uiso 0.457(19) 1 d R U P C 2
Cl1 Cl -0.35721(13) 0.13799(18) 0.02796(6) 0.0849(5) Uani 1 1 d D U . . .
Cl2 Cl -0.3916(5) 0.3947(8) 0.0504(4) 0.109(2) Uani 0.543(19) 1 d D U P C 1
Cl3 Cl -0.3796(6) 0.3448(16) -0.0324(3) 0.130(4) Uani 0.543(19) 1 d D U P C 1
Cl2A Cl -0.4037(7) 0.4125(7) 0.0280(5) 0.117(3) Uani 0.457(19) 1 d D U P C 2
Cl3A Cl -0.3539(7) 0.2717(10) -0.04259(16) 0.088(2) Uani 0.457(19) 1 d D U P C
2


_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
Cu P1 2.2280(15) . ?
Cu P1 2.2279(15) 2_655 ?
P1 C33 1.819(4) . ?
P1 C36 1.866(5) . ?
P1 C42 1.867(5) . ?
B N1 1.597(5) . ?
B N2 1.568(5) . ?
B C18 1.622(6) . ?
B C24 1.622(6) . ?
N1 C1 1.346(5) . ?
N1 C4 1.406(5) . ?
N2 C6 1.393(5) . ?
N2 C9 1.341(5) . ?
C1 C2 1.407(6) . ?
C1 C10 1.496(6) . ?
C2 C3 1.380(6) . ?
C2 C11 1.505(6) . ?
C3 C4 1.419(5) . ?
C3 C13 1.500(6) . ?
C4 C5 1.384(5) . ?
C5 C6 1.400(5) . ?
C5 C30 1.480(5) . ?
C6 C7 1.419(5) . ?
C7 C8 1.383(6) . ?
C7 C14 1.494(6) . ?
C8 C9 1.408(6) . ?
C8 C15 1.503(6) . ?
C9 C17 1.492(6) . ?
C10 H10A 0.980 . ?
C10 H10B 0.980 . ?
C10 H10C 0.980 . ?
C12 H12A 0.980 . ?
C12 H12B 0.980 . ?
C12 H12C 0.980 . ?
C12 C11 1.516(7) . ?
C11 H11A 0.990 . ?
C11 H11B 0.990 . ?
C13 H13A 0.980 . ?
C13 H13B 0.980 . ?
C13 H13C 0.980 . ?
C14 H14A 0.980 . ?
C14 H14B 0.980 . ?
C14 H14C 0.980 . ?
C15 H15A 0.990 . ?
C15 H15B 0.990 . ?
C15 C16 1.510(7) . ?
C16 H16A 0.980 . ?
C16 H16B 0.980 . ?
C16 H16C 0.980 . ?
C17 H17A 0.980 . ?
C17 H17B 0.980 . ?
C17 H17C 0.980 . ?
C18 C19 1.388(6) . ?
C18 C23 1.388(6) . ?
C19 H19 0.950 . ?
C19 C20 1.392(7) . ?
C20 H20 0.950 . ?
C20 C21 1.380(8) . ?
C21 H21 0.950 . ?
C21 C22 1.352(8) . ?
C22 H22 0.950 . ?
C22 C23 1.376(7) . ?
C23 H23 0.950 . ?
C24 C25 1.389(6) . ?
C24 C29 1.400(6) . ?
C25 H25 0.950 . ?
C25 C26 1.396(6) . ?
C26 H26 0.950 . ?
C26 C27 1.370(7) . ?
C27 H27 0.950 . ?
C27 C28 1.370(7) . ?
C28 H28 0.950 . ?
C28 C29 1.379(6) . ?
C29 H29 0.950 . ?
C30 C31 1.395(5) . ?
C30 C35 1.383(6) . ?
C31 H31 0.950 . ?
C31 C32 1.365(6) . ?
C32 H32 0.950 . ?
C32 C33 1.374(6) . ?
C33 C34 1.401(6) . ?
C34 H34 0.950 . ?
C34 C35 1.386(6) . ?
C35 H35 0.950 . ?
C36 H36 0.960 . ?
C36 C37 1.534(7) . ?
C36 C41 1.532(6) . ?
C37 H37A 0.990 . ?
C37 H37B 0.990 . ?
C37 C38 1.488(8) . ?
C38 H38A 0.990 . ?
C38 H38B 0.990 . ?
C38 C39 1.521(9) . ?
C39 H39A 0.990 . ?
C39 H39B 0.990 . ?
C39 C40 1.501(9) . ?
C40 H40A 0.990 . ?
C40 H40B 0.990 . ?
C40 C41 1.492(7) . ?
C41 H41A 0.990 . ?
C41 H41B 0.990 . ?
C42 H42 0.9601 . ?
C42 C43 1.524(6) . ?
C42 C47 1.516(7) . ?
C43 H43A 0.990 . ?
C43 H43B 0.990 . ?
C43 C44 1.524(7) . ?
C44 H44A 0.990 . ?
C44 H44B 0.990 . ?
C44 C45 1.510(8) . ?
C45 H45A 0.990 . ?
C45 H45B 0.990 . ?
C45 C46 1.514(9) . ?
C46 H46A 0.990 . ?
C46 H46B 0.990 . ?
C46 C47 1.519(7) . ?
C47 H47A 0.990 . ?
C47 H47B 0.990 . ?
P2 F1A 1.590(10) . ?
P2 F2A 1.604(10) . ?
P2 F3A 1.580(10) . ?
P2 F4A 1.554(10) . ?
P2 F5A 1.575(7) . ?
P2 F6A 1.636(7) . ?
P2 F1B 1.634(10) . ?
P2 F2B 1.503(9) . ?
P2 F3B 1.534(10) . ?
P2 F4B 1.670(9) . ?
P2 F5B 1.621(9) . ?
P2 F6B 1.581(9) . ?
C48 H48 0.960 . ?
C48 H48A 0.960 . ?
C48 Cl1 1.723(6) . ?
C48 Cl2 1.847(8) . ?
C48 Cl3 1.673(7) . ?
C48 Cl2A 1.641(8) . ?
C48 Cl3A 1.853(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
P1 Cu P1 149.98(9) . 2_655 ?
Cu P1 C33 121.92(17) . . ?
Cu P1 C36 110.55(16) . . ?
Cu P1 C42 109.71(15) . . ?
C33 P1 C36 102.6(2) . . ?
C33 P1 C42 105.3(2) . . ?
C36 P1 C42 105.6(2) . . ?
N1 B N2 104.8(3) . . ?
N1 B C18 107.6(3) . . ?
N1 B C24 109.0(3) . . ?
N2 B C18 108.5(3) . . ?
N2 B C24 108.2(3) . . ?
C18 B C24 118.0(3) . . ?
B N1 C1 129.4(3) . . ?
B N1 C4 123.0(3) . . ?
C1 N1 C4 107.1(3) . . ?
B N2 C6 124.3(3) . . ?
B N2 C9 127.0(3) . . ?
C6 N2 C9 107.2(3) . . ?
N1 C1 C2 110.5(4) . . ?
N1 C1 C10 125.8(4) . . ?
C2 C1 C10 123.8(4) . . ?
C1 C2 C3 107.2(4) . . ?
C1 C2 C11 125.3(4) . . ?
C3 C2 C11 127.4(4) . . ?
C2 C3 C4 107.1(3) . . ?
C2 C3 C13 124.9(4) . . ?
C4 C3 C13 128.0(4) . . ?
N1 C4 C3 108.1(3) . . ?
N1 C4 C5 120.3(3) . . ?
C3 C4 C5 131.4(3) . . ?
C4 C5 C6 122.5(3) . . ?
C4 C5 C30 119.1(3) . . ?
C6 C5 C30 118.4(3) . . ?
N2 C6 C5 119.9(3) . . ?
N2 C6 C7 108.6(3) . . ?
C5 C6 C7 131.5(3) . . ?
C6 C7 C8 106.7(3) . . ?
C6 C7 C14 128.5(4) . . ?
C8 C7 C14 124.8(4) . . ?
C7 C8 C9 106.9(3) . . ?
C7 C8 C15 127.8(4) . . ?
C9 C8 C15 125.2(4) . . ?
N2 C9 C8 110.6(3) . . ?
N2 C9 C17 123.2(4) . . ?
C8 C9 C17 126.1(4) . . ?
C1 C10 H10A 109.5 . . ?
C1 C10 H10B 109.5 . . ?
C1 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12A C12 C11 109.5 . . ?
H12B C12 H12C 109.5 . . ?
H12B C12 C11 109.5 . . ?
H12C C12 C11 109.5 . . ?
C2 C11 C12 112.6(4) . . ?
C2 C11 H11A 109.1 . . ?
C2 C11 H11B 109.1 . . ?
C12 C11 H11A 109.1 . . ?
C12 C11 H11B 109.1 . . ?
H11A C11 H11B 107.8 . . ?
C3 C13 H13A 109.5 . . ?
C3 C13 H13B 109.5 . . ?
C3 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C7 C14 H14A 109.5 . . ?
C7 C14 H14B 109.5 . . ?
C7 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C8 C15 H15A 108.8 . . ?
C8 C15 H15B 108.8 . . ?
C8 C15 C16 113.8(4) . . ?
H15A C15 H15B 107.7 . . ?
H15A C15 C16 108.8 . . ?
H15B C15 C16 108.8 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C9 C17 H17A 109.5 . . ?
C9 C17 H17B 109.5 . . ?
C9 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
B C18 C19 126.0(4) . . ?
B C18 C23 117.8(4) . . ?
C19 C18 C23 116.2(4) . . ?
C18 C19 H19 119.2 . . ?
C18 C19 C20 121.6(4) . . ?
H19 C19 C20 119.2 . . ?
C19 C20 H20 120.1 . . ?
C19 C20 C21 119.8(5) . . ?
H20 C20 C21 120.1 . . ?
C20 C21 H21 120.3 . . ?
C20 C21 C22 119.5(5) . . ?
H21 C21 C22 120.3 . . ?
C21 C22 H22 119.7 . . ?
C21 C22 C23 120.6(5) . . ?
H22 C22 C23 119.7 . . ?
C18 C23 C22 122.3(5) . . ?
C18 C23 H23 118.9 . . ?
C22 C23 H23 118.9 . . ?
B C24 C25 121.8(4) . . ?
B C24 C29 122.4(4) . . ?
C25 C24 C29 115.7(4) . . ?
C24 C25 H25 118.9 . . ?
C24 C25 C26 122.1(4) . . ?
H25 C25 C26 118.9 . . ?
C25 C26 H26 119.9 . . ?
C25 C26 C27 120.3(4) . . ?
H26 C26 C27 119.9 . . ?
C26 C27 H27 120.5 . . ?
C26 C27 C28 118.9(4) . . ?
H27 C27 C28 120.5 . . ?
C27 C28 H28 119.6 . . ?
C27 C28 C29 120.8(4) . . ?
H28 C28 C29 119.6 . . ?
C24 C29 C28 122.1(4) . . ?
C24 C29 H29 119.0 . . ?
C28 C29 H29 119.0 . . ?
C5 C30 C31 120.7(4) . . ?
C5 C30 C35 119.8(3) . . ?
C31 C30 C35 119.4(4) . . ?
C30 C31 H31 119.7 . . ?
C30 C31 C32 120.5(4) . . ?
H31 C31 C32 119.7 . . ?
C31 C32 H32 119.7 . . ?
C31 C32 C33 120.7(4) . . ?
H32 C32 C33 119.7 . . ?
P1 C33 C32 116.1(3) . . ?
P1 C33 C34 124.3(3) . . ?
C32 C33 C34 119.5(4) . . ?
C33 C34 H34 120.1 . . ?
C33 C34 C35 119.8(4) . . ?
H34 C34 C35 120.1 . . ?
C30 C35 C34 120.0(4) . . ?
C30 C35 H35 120.0 . . ?
C34 C35 H35 120.0 . . ?
P1 C36 H36 108.8 . . ?
P1 C36 C37 107.9(4) . . ?
P1 C36 C41 110.4(3) . . ?
H36 C36 C37 109.2 . . ?
H36 C36 C41 109.4 . . ?
C37 C36 C41 111.2(4) . . ?
C36 C37 H37A 109.3 . . ?
C36 C37 H37B 109.3 . . ?
C36 C37 C38 111.8(5) . . ?
H37A C37 H37B 107.9 . . ?
H37A C37 C38 109.3 . . ?
H37B C37 C38 109.3 . . ?
C37 C38 H38A 109.4 . . ?
C37 C38 H38B 109.4 . . ?
C37 C38 C39 111.0(5) . . ?
H38A C38 H38B 108.0 . . ?
H38A C38 C39 109.4 . . ?
H38B C38 C39 109.4 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
C38 C39 C40 110.5(5) . . ?
H39A C39 H39B 108.1 . . ?
H39A C39 C40 109.5 . . ?
H39B C39 C40 109.5 . . ?
C39 C40 H40A 109.3 . . ?
C39 C40 H40B 109.3 . . ?
C39 C40 C41 111.5(5) . . ?
H40A C40 H40B 108.0 . . ?
H40A C40 C41 109.3 . . ?
H40B C40 C41 109.3 . . ?
C36 C41 C40 111.2(5) . . ?
C36 C41 H41A 109.4 . . ?
C36 C41 H41B 109.4 . . ?
C40 C41 H41A 109.4 . . ?
C40 C41 H41B 109.4 . . ?
H41A C41 H41B 108.0 . . ?
P1 C42 H42 106.6 . . ?
P1 C42 C43 107.0(3) . . ?
P1 C42 C47 119.6(3) . . ?
H42 C42 C43 106.1 . . ?
H42 C42 C47 106.2 . . ?
C43 C42 C47 110.6(4) . . ?
C42 C43 H43A 109.4 . . ?
C42 C43 H43B 109.4 . . ?
C42 C43 C44 111.1(4) . . ?
H43A C43 H43B 108.0 . . ?
H43A C43 C44 109.4 . . ?
H43B C43 C44 109.4 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
C43 C44 C45 110.8(4) . . ?
H44A C44 H44B 108.1 . . ?
H44A C44 C45 109.5 . . ?
H44B C44 C45 109.5 . . ?
C44 C45 H45A 109.4 . . ?
C44 C45 H45B 109.4 . . ?
C44 C45 C46 111.1(4) . . ?
H45A C45 H45B 108.0 . . ?
H45A C45 C46 109.4 . . ?
H45B C45 C46 109.4 . . ?
C45 C46 H46A 109.3 . . ?
C45 C46 H46B 109.3 . . ?
C45 C46 C47 111.4(4) . . ?
H46A C46 H46B 108.0 . . ?
H46A C46 C47 109.3 . . ?
H46B C46 C47 109.3 . . ?
C42 C47 C46 110.3(4) . . ?
C42 C47 H47A 109.6 . . ?
C42 C47 H47B 109.6 . . ?
C46 C47 H47A 109.6 . . ?
C46 C47 H47B 109.6 . . ?
H47A C47 H47B 108.1 . . ?
F1A P2 F2A 86.8(7) . . ?
F1A P2 F3A 174.5(8) . . ?
F1A P2 F4A 91.8(7) . . ?
F1A P2 F5A 92.5(7) . . ?
F1A P2 F6A 88.1(6) . . ?
F2A P2 F3A 88.9(7) . . ?
F2A P2 F4A 175.9(6) . . ?
F2A P2 F5A 90.5(6) . . ?
F2A P2 F6A 87.5(6) . . ?
F3A P2 F4A 92.3(7) . . ?
F3A P2 F5A 91.0(6) . . ?
F3A P2 F6A 88.3(6) . . ?
F4A P2 F5A 93.4(7) . . ?
F4A P2 F6A 88.6(6) . . ?
F5A P2 F6A 177.9(9) . . ?
F1B P2 F2B 90.4(7) . . ?
F1B P2 F3B 171.7(8) . . ?
F1B P2 F4B 84.1(6) . . ?
F1B P2 F5B 85.7(6) . . ?
F1B P2 F6B 88.9(6) . . ?
F2B P2 F3B 97.4(7) . . ?
F2B P2 F4B 174.4(8) . . ?
F2B P2 F5B 92.7(7) . . ?
F2B P2 F6B 94.5(7) . . ?
F3B P2 F4B 88.0(7) . . ?
F3B P2 F5B 91.0(7) . . ?
F3B P2 F6B 93.3(7) . . ?
F4B P2 F5B 85.6(6) . . ?
F4B P2 F6B 86.6(6) . . ?
F5B P2 F6B 171.0(8) . . ?
H48 C48 Cl1 108.8 . . ?
H48 C48 Cl2 108.3 . . ?
H48 C48 Cl3 109.0 . . ?
Cl1 C48 Cl2 102.3(4) . . ?
Cl1 C48 Cl3 120.3(6) . . ?
Cl2 C48 Cl3 107.5(5) . . ?
H48A C48 Cl1 108.9 . . ?
H48A C48 Cl2A 110.2 . . ?
H48A C48 Cl3A 108.1 . . ?
Cl1 C48 Cl2A 118.1(5) . . ?
Cl1 C48 Cl3A 100.0(4) . . ?
Cl2A C48 Cl3A 110.8(5) . . ?

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
N2 B N1 C1 165.1(4) . . . . ?
N2 B N1 C4 -24.1(5) . . . . ?
C18 B N1 C1 49.7(5) . . . . ?
C18 B N1 C4 -139.5(3) . . . . ?
C24 B N1 C1 -79.3(5) . . . . ?
C24 B N1 C4 91.5(4) . . . . ?
N1 B N2 C6 24.4(5) . . . . ?
N1 B N2 C9 -171.3(4) . . . . ?
C18 B N2 C6 139.2(3) . . . . ?
C18 B N2 C9 -56.6(5) . . . . ?
C24 B N2 C6 -91.7(4) . . . . ?
C24 B N2 C9 72.5(5) . . . . ?
B N1 C1 C2 171.1(4) . . . . ?
B N1 C1 C10 -10.2(7) . . . . ?
C4 N1 C1 C2 -0.9(5) . . . . ?
C4 N1 C1 C10 177.9(5) . . . . ?
N1 C1 C2 C3 0.5(5) . . . . ?
N1 C1 C2 C11 -177.4(4) . . . . ?
C10 C1 C2 C3 -178.3(5) . . . . ?
C10 C1 C2 C11 3.8(8) . . . . ?
C1 C2 C3 C4 0.1(5) . . . . ?
C1 C2 C3 C13 178.3(4) . . . . ?
C11 C2 C3 C4 178.0(4) . . . . ?
C11 C2 C3 C13 -3.8(7) . . . . ?
B N1 C4 C3 -171.7(3) . . . . ?
B N1 C4 C5 13.2(5) . . . . ?
C1 N1 C4 C3 1.0(4) . . . . ?
C1 N1 C4 C5 -174.2(4) . . . . ?
C2 C3 C4 N1 -0.6(4) . . . . ?
C2 C3 C4 C5 173.8(4) . . . . ?
C13 C3 C4 N1 -178.8(4) . . . . ?
C13 C3 C4 C5 -4.4(7) . . . . ?
N1 C4 C5 C6 2.3(6) . . . . ?
N1 C4 C5 C30 -177.9(3) . . . . ?
C3 C4 C5 C6 -171.5(4) . . . . ?
C3 C4 C5 C30 8.3(6) . . . . ?
B N2 C6 C5 -13.6(5) . . . . ?
B N2 C6 C7 168.0(3) . . . . ?
C9 N2 C6 C5 179.5(3) . . . . ?
C9 N2 C6 C7 1.0(4) . . . . ?
C4 C5 C6 N2 -2.4(5) . . . . ?
C4 C5 C6 C7 175.7(4) . . . . ?
C30 C5 C6 N2 177.8(3) . . . . ?
C30 C5 C6 C7 -4.1(6) . . . . ?
N2 C6 C7 C8 -0.3(4) . . . . ?
N2 C6 C7 C14 178.1(4) . . . . ?
C5 C6 C7 C8 -178.6(4) . . . . ?
C5 C6 C7 C14 -0.2(7) . . . . ?
C6 C7 C8 C9 -0.5(4) . . . . ?
C6 C7 C8 C15 -179.7(4) . . . . ?
C14 C7 C8 C9 -179.0(4) . . . . ?
C14 C7 C8 C15 1.9(7) . . . . ?
B N2 C9 C8 -167.9(4) . . . . ?
B N2 C9 C17 9.2(6) . . . . ?
C6 N2 C9 C8 -1.4(4) . . . . ?
C6 N2 C9 C17 175.7(4) . . . . ?
C7 C8 C9 N2 1.2(5) . . . . ?
C7 C8 C9 C17 -175.8(4) . . . . ?
C15 C8 C9 N2 -179.6(4) . . . . ?
C15 C8 C9 C17 3.4(7) . . . . ?
C1 C2 C11 C12 84.4(6) . . . . ?
C3 C2 C11 C12 -93.1(6) . . . . ?
C7 C8 C15 C16 89.4(6) . . . . ?
C9 C8 C15 C16 -89.6(6) . . . . ?
N1 B C18 C19 -124.4(4) . . . . ?
N1 B C18 C23 56.0(5) . . . . ?
N2 B C18 C19 122.8(4) . . . . ?
N2 B C18 C23 -56.9(5) . . . . ?
C24 B C18 C19 -0.6(6) . . . . ?
C24 B C18 C23 179.7(4) . . . . ?
B C18 C19 C20 177.9(4) . . . . ?
C23 C18 C19 C20 -2.4(6) . . . . ?
C18 C19 C20 C21 1.3(7) . . . . ?
C19 C20 C21 C22 0.3(8) . . . . ?
C20 C21 C22 C23 -0.7(9) . . . . ?
C21 C22 C23 C18 -0.5(9) . . . . ?
B C18 C23 C22 -178.3(5) . . . . ?
C19 C18 C23 C22 2.0(7) . . . . ?
N1 B C24 C25 -107.3(4) . . . . ?
N1 B C24 C29 69.3(5) . . . . ?
N2 B C24 C25 6.0(5) . . . . ?
N2 B C24 C29 -177.3(4) . . . . ?
C18 B C24 C25 129.6(4) . . . . ?
C18 B C24 C29 -53.7(5) . . . . ?
B C24 C25 C26 177.0(4) . . . . ?
C29 C24 C25 C26 0.1(6) . . . . ?
C24 C25 C26 C27 -0.5(7) . . . . ?
C25 C26 C27 C28 0.1(7) . . . . ?
C26 C27 C28 C29 0.6(7) . . . . ?
C27 C28 C29 C24 -1.1(8) . . . . ?
B C24 C29 C28 -176.2(4) . . . . ?
C25 C24 C29 C28 0.7(6) . . . . ?
C4 C5 C30 C31 -90.7(5) . . . . ?
C4 C5 C30 C35 88.4(5) . . . . ?
C6 C5 C30 C31 89.2(5) . . . . ?
C6 C5 C30 C35 -91.8(5) . . . . ?
C5 C30 C31 C32 178.2(4) . . . . ?
C35 C30 C31 C32 -0.9(6) . . . . ?
C30 C31 C32 C33 -0.1(7) . . . . ?
C31 C32 C33 P1 -177.3(3) . . . . ?
C31 C32 C33 C34 0.8(7) . . . . ?
Cu P1 C33 C32 13.3(4) . . . . ?
Cu P1 C33 C34 -164.7(3) . . . . ?
C36 P1 C33 C32 137.5(4) . . . . ?
C36 P1 C33 C34 -40.5(4) . . . . ?
C42 P1 C33 C32 -112.3(4) . . . . ?
C42 P1 C33 C34 69.7(4) . . . . ?
P1 C33 C34 C35 177.4(3) . . . . ?
C32 C33 C34 C35 -0.6(7) . . . . ?
C5 C30 C35 C34 -178.0(4) . . . . ?
C31 C30 C35 C34 1.1(6) . . . . ?
C33 C34 C35 C30 -0.4(7) . . . . ?
Cu P1 C36 C37 61.9(3) . . . . ?
Cu P1 C36 C41 -59.7(4) . . . . ?
C33 P1 C36 C37 -69.5(4) . . . . ?
C33 P1 C36 C41 168.8(4) . . . . ?
C42 P1 C36 C37 -179.5(3) . . . . ?
C42 P1 C36 C41 58.8(4) . . . . ?
P1 C36 C37 C38 -174.0(4) . . . . ?
C41 C36 C37 C38 -52.8(6) . . . . ?
C36 C37 C38 C39 55.0(7) . . . . ?
C37 C38 C39 C40 -57.5(8) . . . . ?
C38 C39 C40 C41 58.2(7) . . . . ?
C39 C40 C41 C36 -56.2(6) . . . . ?
P1 C36 C41 C40 172.5(4) . . . . ?
C37 C36 C41 C40 52.8(6) . . . . ?
Cu P1 C42 C43 -65.1(3) . . . . ?
Cu P1 C42 C47 168.3(3) . . . . ?
C33 P1 C42 C43 67.7(3) . . . . ?
C33 P1 C42 C47 -58.8(4) . . . . ?
C36 P1 C42 C43 175.7(3) . . . . ?
C36 P1 C42 C47 49.2(4) . . . . ?
P1 C42 C43 C44 171.5(3) . . . . ?
C47 C42 C43 C44 -56.8(5) . . . . ?
C42 C43 C44 C45 56.0(6) . . . . ?
C43 C44 C45 C46 -55.5(6) . . . . ?
C44 C45 C46 C47 56.3(6) . . . . ?
P1 C42 C47 C46 -178.3(3) . . . . ?
C43 C42 C47 C46 56.8(5) . . . . ?
C45 C46 C47 C42 -56.8(5) . . . . ?

_refine_diff_density_max         1.277
_refine_diff_density_min         -0.640
_refine_diff_density_rms         0.075

_shelxl_version_number           2014-1

_database_code_depnum_ccdc_archive 'CCDC 987385'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_ljh157

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C96 H119 B2 Cu N5 P2 +,F6 P -,C4 H10 O,2 C H Cl3'
_chemical_formula_sum            'C102 H131 B2 Cl6 Cu F6 N5 O P3'
_chemical_formula_weight         1947.88

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 '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                   11.2490(2)
_cell_length_b                   17.1875(4)
_cell_length_c                   26.6167(6)
_cell_angle_alpha                93.8881(19)
_cell_angle_beta                 93.6056(17)
_cell_angle_gamma                92.9238(19)
_cell_volume                     5116.22(19)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    20181
_cell_measurement_theta_min      2.91
_cell_measurement_theta_max      28.66

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.264
_exptl_crystal_F_000             2052
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.340
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    0.476
_shelx_estimated_absorpt_T_min   0.855
_shelx_estimated_absorpt_T_max   0.911
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.850
_exptl_absorpt_correction_T_max  0.910
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_measurement_device_type  
'Oxford Diffraction Gemini A Ultra diffractometer'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.3968
_diffrn_reflns_number            83501
_diffrn_reflns_av_unetI/netI     0.0505
_diffrn_reflns_av_R_equivalents  0.0496
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         2.913
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             20525
_reflns_number_gt                14844
_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, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
;
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL and local programs'

_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)+(0.1190P)²+10.0752P]
 where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         20525
_refine_ls_number_parameters     1148
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1027
_refine_ls_R_factor_gt           0.0728
_refine_ls_wR_factor_ref         0.2236
_refine_ls_wR_factor_gt          0.1983
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_restrained_S_all      1.023
_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
Cu Cu 0.20161(4) 0.03290(3) 0.32069(2) 0.02471(13) Uani 1 1 d . . . . .
P1 P 0.09625(9) 0.04041(6) 0.24765(4) 0.0267(2) Uani 1 1 d . . . . .
N1 N 0.4273(3) 0.28810(18) 0.03390(12) 0.0273(7) Uani 1 1 d . . . . .
N2 N 0.5396(3) 0.16574(18) 0.02702(12) 0.0290(7) Uani 1 1 d . . . . .
B1 B 0.5428(4) 0.2529(3) 0.01175(16) 0.0279(9) Uani 1 1 d . . . . .
C1 C 0.3739(3) 0.3538(2) 0.02292(15) 0.0303(8) Uani 1 1 d . . . . .
C2 C 0.2800(4) 0.3663(2) 0.05436(16) 0.0355(9) Uani 1 1 d . . . . .
C3 C 0.2757(4) 0.3072(2) 0.08620(15) 0.0334(9) Uani 1 1 d . . . . .
C4 C 0.3671(3) 0.2570(2) 0.07306(14) 0.0288(8) Uani 1 1 d . . . . .
C5 C 0.3940(3) 0.1837(2) 0.08907(14) 0.0273(8) Uani 1 1 d . . . . .
C6 C 0.4796(4) 0.1392(2) 0.06754(14) 0.0294(8) Uani 1 1 d . . . . .
C7 C 0.5208(4) 0.0648(2) 0.07841(15) 0.0333(9) Uani 1 1 d . . . . .
C8 C 0.6057(4) 0.0481(2) 0.04412(16) 0.0368(10) Uani 1 1 d . . . . .
C9 C 0.6147(4) 0.1108(2) 0.01327(15) 0.0342(9) Uani 1 1 d . . . . .
C10 C 0.4067(4) 0.4046(2) -0.01776(18) 0.0404(10) Uani 1 1 d . . . . .
H10A H 0.4878 0.3946 -0.0270 0.061 Uiso 1 1 calc R U . . .
H10B H 0.4032 0.4595 -0.0057 0.061 Uiso 1 1 calc R U . . .
H10C H 0.3507 0.3930 -0.0474 0.061 Uiso 1 1 calc R U . . .
C11 C 0.1980(4) 0.4327(3) 0.0513(2) 0.0487(12) Uani 1 1 d . . . . .
H11A H 0.1176 0.4145 0.0602 0.058 Uiso 1 1 calc R U . . .
H11B H 0.1910 0.4478 0.0160 0.058 Uiso 1 1 calc R U . . .
C12 C 0.2400(6) 0.5041(3) 0.0857(3) 0.0741(18) Uani 1 1 d . . . . .
H12A H 0.1807 0.5438 0.0835 0.111 Uiso 1 1 calc R U . . .
H12B H 0.3165 0.5252 0.0754 0.111 Uiso 1 1 calc R U . . .
H12C H 0.2498 0.4893 0.1206 0.111 Uiso 1 1 calc R U . . .
C13 C 0.1896(4) 0.2999(3) 0.12695(19) 0.0484(12) Uani 1 1 d . . . . .
H13A H 0.1405 0.3454 0.1283 0.073 Uiso 1 1 calc R U . . .
H13B H 0.2342 0.2972 0.1596 0.073 Uiso 1 1 calc R U . . .
H13C H 0.1381 0.2522 0.1195 0.073 Uiso 1 1 calc R U . . .
C14 C 0.4870(5) 0.0144(3) 0.11962(19) 0.0490(12) Uani 1 1 d . . . . .
H14A H 0.5253 -0.0354 0.1156 0.073 Uiso 1 1 calc R U . . .
H14B H 0.4002 0.0046 0.1177 0.073 Uiso 1 1 calc R U . . .
H14C H 0.5135 0.0409 0.1525 0.073 Uiso 1 1 calc R U . . .
C15 C 0.6782(5) -0.0234(3) 0.04179(19) 0.0487(12) Uani 1 1 d . . . . .
H15A H 0.6269 -0.0696 0.0484 0.058 Uiso 1 1 calc R U . . .
H15B H 0.7061 -0.0320 0.0074 0.058 Uiso 1 1 calc R U . . .
C16 C 0.7843(7) -0.0154(4) 0.0795(3) 0.097(3) Uani 1 1 d . . . . .
H16A H 0.8283 -0.0632 0.0772 0.146 Uiso 1 1 calc R U . . .
H16B H 0.7570 -0.0072 0.1137 0.146 Uiso 1 1 calc R U . . .
H16C H 0.8366 0.0293 0.0724 0.146 Uiso 1 1 calc R U . . .
C17 C 0.6977(5) 0.1193(3) -0.02793(18) 0.0477(12) Uani 1 1 d . . . . .
H17A H 0.6517 0.1271 -0.0595 0.072 Uiso 1 1 calc R U . . .
H17B H 0.7420 0.0719 -0.0322 0.072 Uiso 1 1 calc R U . . .
H17C H 0.7538 0.1643 -0.0191 0.072 Uiso 1 1 calc R U . . .
C18 C 0.5303(4) 0.2549(2) -0.04943(15) 0.0334(9) Uani 1 1 d . . . . .
C19 C 0.4251(5) 0.2266(3) -0.07555(18) 0.0461(11) Uani 1 1 d . . . . .
H19 H 0.3618 0.2064 -0.0574 0.055 Uiso 1 1 calc R U . . .
C20 C 0.4097(6) 0.2273(3) -0.1284(2) 0.0629(16) Uani 1 1 d . . . . .
H20 H 0.3371 0.2068 -0.1456 0.075 Uiso 1 1 calc R U . . .
C21 C 0.4991(7) 0.2573(3) -0.15486(19) 0.0654(17) Uani 1 1 d . . . . .
H21 H 0.4885 0.2582 -0.1905 0.079 Uiso 1 1 calc R U . . .
C22 C 0.6040(6) 0.2862(3) -0.13013(19) 0.0564(14) Uani 1 1 d . . . . .
H22 H 0.6658 0.3077 -0.1486 0.068 Uiso 1 1 calc R U . . .
C23 C 0.6201(5) 0.2841(3) -0.07819(17) 0.0441(11) Uani 1 1 d . . . . .
H23 H 0.6943 0.3030 -0.0616 0.053 Uiso 1 1 calc R U . . .
C24 C 0.6622(3) 0.2974(2) 0.04092(14) 0.0292(8) Uani 1 1 d . . . . .
C25 C 0.7300(4) 0.2631(3) 0.07765(16) 0.0376(10) Uani 1 1 d . . . . .
H25 H 0.7059 0.2122 0.0863 0.045 Uiso 1 1 calc R U . . .
C26 C 0.8320(4) 0.3002(3) 0.10235(17) 0.0437(11) Uani 1 1 d . . . . .
H26 H 0.8768 0.2740 0.1268 0.052 Uiso 1 1 calc R U . . .
C27 C 0.8684(4) 0.3734(3) 0.09190(18) 0.0447(11) Uani 1 1 d . . . . .
H27 H 0.9373 0.3990 0.1094 0.054 Uiso 1 1 calc R U . . .
C28 C 0.8043(4) 0.4101(3) 0.05567(19) 0.0475(12) Uani 1 1 d . . . . .
H28 H 0.8295 0.4610 0.0476 0.057 Uiso 1 1 calc R U . . .
C29 C 0.7028(4) 0.3728(3) 0.03095(18) 0.0410(10) Uani 1 1 d . . . . .
H29 H 0.6591 0.3995 0.0063 0.049 Uiso 1 1 calc R U . . .
C30 C 0.3215(4) 0.1495(2) 0.12795(14) 0.0278(8) Uani 1 1 d . . . . .
C31 C 0.2210(4) 0.1016(3) 0.11260(15) 0.0373(10) Uani 1 1 d . . . . .
H31 H 0.1995 0.0914 0.0776 0.045 Uiso 1 1 calc R U . . .
C32 C 0.1518(4) 0.0687(3) 0.14729(15) 0.0358(9) Uani 1 1 d . . . . .
H32 H 0.0828 0.0365 0.1360 0.043 Uiso 1 1 calc R U . . .
C33 C 0.1825(3) 0.0822(2) 0.19901(14) 0.0283(8) Uani 1 1 d . . . . .
C34 C 0.2834(3) 0.1297(2) 0.21408(14) 0.0274(8) Uani 1 1 d . . . . .
H34 H 0.3056 0.1396 0.2490 0.033 Uiso 1 1 calc R U . . .
C35 C 0.3527(4) 0.1633(2) 0.17896(14) 0.0291(8) Uani 1 1 d . . . . .
H35 H 0.4216 0.1957 0.1900 0.035 Uiso 1 1 calc R U . . .
C36 C 0.0410(4) -0.0558(2) 0.21838(15) 0.0336(9) Uani 1 1 d . . . . .
H36 H 0.0033 -0.0490 0.1840 0.040 Uiso 1 1 calc R U . . .
C37 C -0.0518(4) -0.0945(3) 0.24986(17) 0.0385(10) Uani 1 1 d . . . . .
H37A H -0.0175 -0.0970 0.2849 0.046 Uiso 1 1 calc R U . . .
H37B H -0.1223 -0.0624 0.2510 0.046 Uiso 1 1 calc R U . . .
C38 C -0.0902(5) -0.1764(3) 0.2278(2) 0.0524(13) Uani 1 1 d . . . . .
H38A H -0.1478 -0.2006 0.2496 0.063 Uiso 1 1 calc R U . . .
H38B H -0.1309 -0.1735 0.1939 0.063 Uiso 1 1 calc R U . . .
C39 C 0.0157(6) -0.2269(3) 0.2235(2) 0.0627(15) Uani 1 1 d . . . . .
H39A H -0.0116 -0.2793 0.2080 0.075 Uiso 1 1 calc R U . . .
H39B H 0.0525 -0.2334 0.2576 0.075 Uiso 1 1 calc R U . . .
C40 C 0.1081(5) -0.1901(3) 0.1916(2) 0.0619(15) Uani 1 1 d . . . . .
H40A H 0.0736 -0.1882 0.1565 0.074 Uiso 1 1 calc R U . . .
H40B H 0.1782 -0.2226 0.1907 0.074 Uiso 1 1 calc R U . . .
C41 C 0.1476(4) -0.1075(3) 0.21308(19) 0.0439(11) Uani 1 1 d . . . . .
H41A H 0.2038 -0.0837 0.1906 0.053 Uiso 1 1 calc R U . . .
H41B H 0.1902 -0.1101 0.2466 0.053 Uiso 1 1 calc R U . . .
C42 C -0.0317(4) 0.1024(2) 0.25316(15) 0.0328(9) Uani 1 1 d . . . . .
H42 H -0.0831 0.0792 0.2782 0.039 Uiso 1 1 calc R U . . .
C43 C 0.0138(4) 0.1840(2) 0.27613(17) 0.0368(9) Uani 1 1 d . . . . .
H43A H 0.0613 0.1787 0.3082 0.044 Uiso 1 1 calc R U . . .
H43B H 0.0664 0.2089 0.2527 0.044 Uiso 1 1 calc R U . . .
C44 C -0.0897(4) 0.2355(3) 0.28609(18) 0.0468(11) Uani 1 1 d . . . . .
H44A H -0.1377 0.2133 0.3121 0.056 Uiso 1 1 calc R U . . .
H44B H -0.0580 0.2883 0.2992 0.056 Uiso 1 1 calc R U . . .
C45 C -0.1681(5) 0.2418(3) 0.2387(2) 0.0596(15) Uani 1 1 d . . . . .
H45A H -0.1223 0.2692 0.2140 0.072 Uiso 1 1 calc R U . . .
H45B H -0.2369 0.2731 0.2467 0.072 Uiso 1 1 calc R U . . .
C46 C -0.2129(5) 0.1622(4) 0.2158(2) 0.0621(16) Uani 1 1 d . . . . .
H46A H -0.2602 0.1683 0.1838 0.075 Uiso 1 1 calc R U . . .
H46B H -0.2663 0.1375 0.2390 0.075 Uiso 1 1 calc R U . . .
C47 C -0.1112(4) 0.1086(3) 0.20530(17) 0.0440(11) Uani 1 1 d . . . . .
H47A H -0.1448 0.0560 0.1927 0.053 Uiso 1 1 calc R U . . .
H47B H -0.0632 0.1296 0.1789 0.053 Uiso 1 1 calc R U . . .
P2 P 0.37926(8) 0.08293(5) 0.35591(3) 0.01917(19) Uani 1 1 d . . . . .
N3 N 0.6472(3) 0.52715(17) 0.29963(11) 0.0255(7) Uani 1 1 d . . . . .
N4 N 0.6461(3) 0.53618(16) 0.39373(11) 0.0229(6) Uani 1 1 d . . . . .
B2 B 0.6469(4) 0.5875(2) 0.34652(16) 0.0233(8) Uani 1 1 d . . . . .
C48 C 0.6731(4) 0.5397(2) 0.25200(15) 0.0311(9) Uani 1 1 d . . . . .
C49 C 0.6356(4) 0.4734(2) 0.21941(15) 0.0342(9) Uani 1 1 d . . . . .
C50 C 0.5838(4) 0.4189(2) 0.24832(14) 0.0281(8) Uani 1 1 d . . . . .
C51 C 0.5923(3) 0.4519(2) 0.29884(14) 0.0244(7) Uani 1 1 d . . . . .
C52 C 0.5685(3) 0.4197(2) 0.34420(14) 0.0224(7) Uani 1 1 d . . . . .
C53 C 0.5977(3) 0.45966(19) 0.39092(14) 0.0219(7) Uani 1 1 d . . . . .
C54 C 0.5990(3) 0.4341(2) 0.44086(14) 0.0257(8) Uani 1 1 d . . . . .
C55 C 0.6490(3) 0.4958(2) 0.47292(14) 0.0273(8) Uani 1 1 d . . . . .
C56 C 0.6759(3) 0.5579(2) 0.44221(14) 0.0258(8) Uani 1 1 d . . . . .
C57 C 0.7338(5) 0.6129(2) 0.23651(17) 0.0425(11) Uani 1 1 d . . . . .
H57A H 0.6993 0.6583 0.2530 0.064 Uiso 1 1 calc R U . . .
H57B H 0.7227 0.6147 0.1998 0.064 Uiso 1 1 calc R U . . .
H57C H 0.8192 0.6135 0.2465 0.064 Uiso 1 1 calc R U . . .
C58 C 0.6485(5) 0.4656(3) 0.16361(16) 0.0461(12) Uani 1 1 d . . . . .
H58A H 0.6655 0.4110 0.1535 0.055 Uiso 1 1 calc R U . . .
H58B H 0.7173 0.4997 0.1555 0.055 Uiso 1 1 calc R U . . .
C59 C 0.5382(6) 0.4872(4) 0.13358(19) 0.0676(17) Uani 1 1 d . . . . .
H59A H 0.5508 0.4811 0.0975 0.101 Uiso 1 1 calc R U . . .
H59B H 0.5221 0.5417 0.1428 0.101 Uiso 1 1 calc R U . . .
H59C H 0.4700 0.4530 0.1409 0.101 Uiso 1 1 calc R U . . .
C60 C 0.5271(4) 0.3415(2) 0.22747(15) 0.0352(9) Uani 1 1 d . . . . .
H60A H 0.5399 0.3341 0.1914 0.053 Uiso 1 1 calc R U . . .
H60B H 0.4413 0.3402 0.2321 0.053 Uiso 1 1 calc R U . . .
H60C H 0.5632 0.2995 0.2453 0.053 Uiso 1 1 calc R U . . .
C61 C 0.5597(4) 0.3561(2) 0.45799(15) 0.0340(9) Uani 1 1 d . . . . .
H61A H 0.5483 0.3611 0.4942 0.051 Uiso 1 1 calc R U . . .
H61B H 0.6207 0.3187 0.4514 0.051 Uiso 1 1 calc R U . . .
H61C H 0.4843 0.3375 0.4395 0.051 Uiso 1 1 calc R U . . .
C62 C 0.6764(4) 0.4968(3) 0.52854(15) 0.0370(9) Uani 1 1 d . . . . .
H62A H 0.6170 0.4618 0.5431 0.044 Uiso 1 1 calc R U . . .
H62B H 0.6687 0.5504 0.5437 0.044 Uiso 1 1 calc R U . . .
C63 C 0.8008(5) 0.4711(4) 0.5425(2) 0.0653(16) Uani 1 1 d . . . . .
H63A H 0.8140 0.4730 0.5793 0.098 Uiso 1 1 calc R U . . .
H63B H 0.8602 0.5062 0.5288 0.098 Uiso 1 1 calc R U . . .
H63C H 0.8085 0.4177 0.5283 0.098 Uiso 1 1 calc R U . . .
C64 C 0.7314(4) 0.6356(2) 0.46192(16) 0.0360(9) Uani 1 1 d . . . . .
H64A H 0.7024 0.6760 0.4407 0.054 Uiso 1 1 calc R U . . .
H64B H 0.8183 0.6348 0.4613 0.054 Uiso 1 1 calc R U . . .
H64C H 0.7098 0.6471 0.4966 0.054 Uiso 1 1 calc R U . . .
C65 C 0.5233(3) 0.6336(2) 0.34204(14) 0.0250(8) Uani 1 1 d . . . . .
C66 C 0.4702(4) 0.6510(3) 0.29585(17) 0.0413(10) Uani 1 1 d . . . . .
H66 H 0.5049 0.6333 0.2658 0.050 Uiso 1 1 calc R U . . .
C67 C 0.3683(4) 0.6932(3) 0.2919(2) 0.0524(13) Uani 1 1 d . . . . .
H67 H 0.3356 0.7045 0.2596 0.063 Uiso 1 1 calc R U . . .
C68 C 0.3149(4) 0.7185(3) 0.3343(2) 0.0496(12) Uani 1 1 d . . . . .
H68 H 0.2448 0.7470 0.3317 0.059 Uiso 1 1 calc R U . . .
C69 C 0.3645(4) 0.7019(3) 0.3810(2) 0.0494(12) Uani 1 1 d . . . . .
H69 H 0.3284 0.7191 0.4108 0.059 Uiso 1 1 calc R U . . .
C70 C 0.4662(4) 0.6606(2) 0.38430(17) 0.0365(9) Uani 1 1 d . . . . .
H70 H 0.4988 0.6501 0.4168 0.044 Uiso 1 1 calc R U . . .
C71 C 0.7690(3) 0.6430(2) 0.35091(14) 0.0259(8) Uani 1 1 d . . . . .
C72 C 0.7697(4) 0.7242(2) 0.35333(16) 0.0315(9) Uani 1 1 d . . . . .
H72 H 0.6960 0.7488 0.3508 0.038 Uiso 1 1 calc R U . . .
C73 C 0.8756(4) 0.7702(2) 0.35936(18) 0.0421(11) Uani 1 1 d . . . . .
H73 H 0.8741 0.8255 0.3608 0.050 Uiso 1 1 calc R U . . .
C74 C 0.9836(4) 0.7347(3) 0.3633(2) 0.0480(12) Uani 1 1 d . . . . .
H74 H 1.0565 0.7656 0.3677 0.058 Uiso 1 1 calc R U . . .
C75 C 0.9845(4) 0.6547(3) 0.36067(19) 0.0444(11) Uani 1 1 d . . . . .
H75 H 1.0583 0.6302 0.3631 0.053 Uiso 1 1 calc R U . . .
C76 C 0.8791(4) 0.6098(2) 0.35458(17) 0.0346(9) Uani 1 1 d . . . . .
H76 H 0.8816 0.5545 0.3528 0.041 Uiso 1 1 calc R U . . .
C77 C 0.5204(3) 0.33695(19) 0.34256(13) 0.0211(7) Uani 1 1 d . . . . .
C78 C 0.3987(3) 0.3180(2) 0.34001(14) 0.0242(7) Uani 1 1 d . . . . .
H78 H 0.3436 0.3579 0.3376 0.029 Uiso 1 1 calc R U . . .
C79 C 0.3578(3) 0.2401(2) 0.34099(13) 0.0222(7) Uani 1 1 d . . . . .
H79 H 0.2744 0.2271 0.3386 0.027 Uiso 1 1 calc R U . . .
C80 C 0.4372(3) 0.18137(19) 0.34544(12) 0.0193(7) Uani 1 1 d . . . . .
C81 C 0.5595(3) 0.2010(2) 0.34642(14) 0.0246(8) Uani 1 1 d . . . . .
H81 H 0.6150 0.1613 0.3484 0.030 Uiso 1 1 calc R U . . .
C82 C 0.5998(3) 0.2777(2) 0.34447(14) 0.0248(8) Uani 1 1 d . . . . .
H82 H 0.6830 0.2903 0.3444 0.030 Uiso 1 1 calc R U . . .
C83 C 0.3808(3) 0.0862(2) 0.42538(13) 0.0226(7) Uani 1 1 d . . . . .
H83 H 0.3599 0.0318 0.4343 0.027 Uiso 1 1 calc R U . . .
C84 C 0.2820(4) 0.1366(2) 0.44338(14) 0.0288(8) Uani 1 1 d . . . . .
H84A H 0.2045 0.1158 0.4269 0.035 Uiso 1 1 calc R U . . .
H84B H 0.2967 0.1905 0.4333 0.035 Uiso 1 1 calc R U . . .
C85 C 0.2757(4) 0.1385(3) 0.50069(15) 0.0392(10) Uani 1 1 d . . . . .
H85A H 0.2147 0.1748 0.5112 0.047 Uiso 1 1 calc R U . . .
H85B H 0.2511 0.0858 0.5104 0.047 Uiso 1 1 calc R U . . .
C86 C 0.3951(5) 0.1647(3) 0.52765(15) 0.0429(11) Uani 1 1 d . . . . .
H86A H 0.3895 0.1629 0.5645 0.051 Uiso 1 1 calc R U . . .
H86B H 0.4161 0.2194 0.5206 0.051 Uiso 1 1 calc R U . . .
C87 C 0.4918(4) 0.1127(3) 0.51050(15) 0.0388(10) Uani 1 1 d . . . . .
H87A H 0.4742 0.0590 0.5203 0.047 Uiso 1 1 calc R U . . .
H87B H 0.5694 0.1321 0.5277 0.047 Uiso 1 1 calc R U . . .
C88 C 0.5007(4) 0.1112(2) 0.45354(14) 0.0295(8) Uani 1 1 d . . . . .
H88A H 0.5611 0.0744 0.4434 0.035 Uiso 1 1 calc R U . . .
H88B H 0.5270 0.1638 0.4442 0.035 Uiso 1 1 calc R U . . .
C89 C 0.4952(3) 0.01812(19) 0.33620(13) 0.0204(7) Uani 1 1 d . . . . .
H89 H 0.5726 0.0363 0.3549 0.025 Uiso 1 1 calc R U . . .
C90 C 0.5096(3) 0.0203(2) 0.27952(14) 0.0269(8) Uani 1 1 d . . . . .
H90A H 0.4323 0.0050 0.2607 0.032 Uiso 1 1 calc R U . . .
H90B H 0.5335 0.0742 0.2717 0.032 Uiso 1 1 calc R U . . .
C91 C 0.6038(4) -0.0351(2) 0.26258(16) 0.0349(9) Uani 1 1 d . . . . .
H91A H 0.6824 -0.0174 0.2794 0.042 Uiso 1 1 calc R U . . .
H91B H 0.6099 -0.0340 0.2257 0.042 Uiso 1 1 calc R U . . .
C92 C 0.5718(4) -0.1188(2) 0.27552(16) 0.0361(9) Uani 1 1 d . . . . .
H92A H 0.4967 -0.1383 0.2564 0.043 Uiso 1 1 calc R U . . .
H92B H 0.6357 -0.1531 0.2656 0.043 Uiso 1 1 calc R U . . .
C93 C 0.5569(4) -0.1215(2) 0.33159(15) 0.0307(8) Uani 1 1 d . . . . .
H93A H 0.6342 -0.1066 0.3505 0.037 Uiso 1 1 calc R U . . .
H93B H 0.5326 -0.1754 0.3390 0.037 Uiso 1 1 calc R U . . .
C94 C 0.4628(3) -0.0658(2) 0.34899(14) 0.0259(8) Uani 1 1 d . . . . .
H94A H 0.4571 -0.0672 0.3859 0.031 Uiso 1 1 calc R U . . .
H94B H 0.3839 -0.0833 0.3322 0.031 Uiso 1 1 calc R U . . .
N5 N 0.1570(3) -0.04735(19) 0.36791(13) 0.0308(7) Uani 1 1 d . . . . .
C95 C 0.1380(4) -0.0746(2) 0.40415(17) 0.0360(9) Uani 1 1 d . . . . .
C96 C 0.1140(6) -0.1094(3) 0.45151(19) 0.0609(15) Uani 1 1 d . . . . .
H96A H 0.1567 -0.0781 0.4798 0.091 Uiso 1 1 calc R U . . .
H96B H 0.1412 -0.1628 0.4504 0.091 Uiso 1 1 calc R U . . .
H96C H 0.0282 -0.1107 0.4560 0.091 Uiso 1 1 calc R U . . .
P3 P 0.86617(9) 0.05695(6) 0.39853(4) 0.0304(2) Uani 1 1 d . . . . .
F1 F 0.8403(3) 0.13448(17) 0.43141(12) 0.0676(9) Uani 1 1 d . . . . .
F2 F 0.9474(3) 0.02800(19) 0.44373(10) 0.0581(8) Uani 1 1 d . . . . .
F3 F 0.9798(2) 0.10028(18) 0.37792(11) 0.0556(8) Uani 1 1 d . . . . .
F4 F 0.7852(2) 0.08599(16) 0.35274(10) 0.0433(6) Uani 1 1 d . . . . .
F5 F 0.7517(2) 0.01475(17) 0.41883(11) 0.0525(7) Uani 1 1 d . . . . .
F6 F 0.8889(2) -0.01921(16) 0.36472(11) 0.0518(7) Uani 1 1 d . . . . .
O O -0.0728(8) 0.7219(6) 0.0555(3) 0.169(3) Uani 1 1 d . . . . .
C97 C -0.0251(9) 0.6545(5) 0.0831(4) 0.114(3) Uani 1 1 d . . . . .
H97A H -0.0033 0.6135 0.0579 0.137 Uiso 1 1 calc R U . . .
H97B H 0.0483 0.6731 0.1037 0.137 Uiso 1 1 calc R U . . .
C98 C -0.1049(11) 0.6224(8) 0.1137(4) 0.169(6) Uani 1 1 d . . . . .
H98A H -0.0695 0.5787 0.1299 0.253 Uiso 1 1 calc R U . . .
H98B H -0.1777 0.6035 0.0935 0.253 Uiso 1 1 calc R U . . .
H98C H -0.1244 0.6621 0.1397 0.253 Uiso 1 1 calc R U . . .
C99 C 0.0056(9) 0.7579(9) 0.0227(5) 0.162(6) Uani 1 1 d . . . . .
H99A H 0.0224 0.7183 -0.0043 0.194 Uiso 1 1 calc R U . . .
H99B H 0.0821 0.7730 0.0423 0.194 Uiso 1 1 calc R U . . .
C100 C -0.0362(9) 0.8274(6) -0.0013(4) 0.119(3) Uani 1 1 d . . . . .
H10D H 0.0234 0.8458 -0.0238 0.179 Uiso 1 1 calc R U . . .
H10E H -0.0477 0.8688 0.0248 0.179 Uiso 1 1 calc R U . . .
H10F H -0.1119 0.8138 -0.0209 0.179 Uiso 1 1 calc R U . . .
C101 C 0.1756(10) 0.5149(5) 0.2687(4) 0.122(3) Uani 1 1 d . . . . .
H101 H 0.2096 0.5618 0.2901 0.147 Uiso 1 1 calc R U . . .
Cl1 Cl 0.2923(3) 0.4742(2) 0.24053(13) 0.1493(11) Uani 1 1 d . . . . .
Cl2 Cl 0.1114(4) 0.4542(2) 0.30829(16) 0.1680(14) Uani 1 1 d . . . . .
Cl3 Cl 0.0820(6) 0.5479(5) 0.2237(2) 0.321(4) Uani 1 1 d . . . . .
C102 C 0.9651(4) 0.3015(3) 0.42548(19) 0.0445(11) Uani 1 1 d . . . . .
H102 H 0.9255 0.2522 0.4087 0.053 Uiso 1 1 calc R U . . .
Cl4 Cl 1.11102(11) 0.31189(9) 0.40524(5) 0.0573(3) Uani 1 1 d . . . . .
Cl5 Cl 0.88298(12) 0.37988(9) 0.40784(6) 0.0637(4) Uani 1 1 d . . . . .
Cl6 Cl 0.96975(13) 0.29463(9) 0.49099(5) 0.0634(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
Cu P1 2.2273(11) . ?
Cu P2 2.2564(10) . ?
Cu N5 1.994(3) . ?
P1 C33 1.829(4) . ?
P1 C36 1.841(4) . ?
P1 C42 1.841(4) . ?
N1 B1 1.591(5) . ?
N1 C1 1.347(5) . ?
N1 C4 1.399(5) . ?
N2 B1 1.578(5) . ?
N2 C6 1.398(5) . ?
N2 C9 1.346(5) . ?
B1 C18 1.629(6) . ?
B1 C24 1.635(6) . ?
C1 C2 1.404(6) . ?
C1 C10 1.488(6) . ?
C2 C3 1.366(6) . ?
C2 C11 1.508(6) . ?
C3 C4 1.421(6) . ?
C3 C13 1.506(6) . ?
C4 C5 1.398(5) . ?
C5 C6 1.388(6) . ?
C5 C30 1.490(5) . ?
C6 C7 1.423(5) . ?
C7 C8 1.390(6) . ?
C7 C14 1.499(6) . ?
C8 C9 1.402(6) . ?
C8 C15 1.508(6) . ?
C9 C17 1.494(6) . ?
C10 H10A 0.980 . ?
C10 H10B 0.980 . ?
C10 H10C 0.980 . ?
C11 H11A 0.990 . ?
C11 H11B 0.990 . ?
C11 C12 1.517(8) . ?
C12 H12A 0.980 . ?
C12 H12B 0.980 . ?
C12 H12C 0.980 . ?
C13 H13A 0.980 . ?
C13 H13B 0.980 . ?
C13 H13C 0.980 . ?
C14 H14A 0.980 . ?
C14 H14B 0.980 . ?
C14 H14C 0.980 . ?
C15 H15A 0.990 . ?
C15 H15B 0.990 . ?
C15 C16 1.505(8) . ?
C16 H16A 0.980 . ?
C16 H16B 0.980 . ?
C16 H16C 0.980 . ?
C17 H17A 0.980 . ?
C17 H17B 0.980 . ?
C17 H17C 0.980 . ?
C18 C19 1.383(7) . ?
C18 C23 1.398(6) . ?
C19 H19 0.950 . ?
C19 C20 1.407(7) . ?
C20 H20 0.950 . ?
C20 C21 1.364(9) . ?
C21 H21 0.950 . ?
C21 C22 1.367(9) . ?
C22 H22 0.950 . ?
C22 C23 1.386(7) . ?
C23 H23 0.950 . ?
C24 C25 1.384(6) . ?
C24 C29 1.401(6) . ?
C25 H25 0.950 . ?
C25 C26 1.389(6) . ?
C26 H26 0.950 . ?
C26 C27 1.356(7) . ?
C27 H27 0.950 . ?
C27 C28 1.375(7) . ?
C28 H28 0.950 . ?
C28 C29 1.386(7) . ?
C29 H29 0.950 . ?
C30 C31 1.387(6) . ?
C30 C35 1.382(5) . ?
C31 H31 0.950 . ?
C31 C32 1.377(6) . ?
C32 H32 0.950 . ?
C32 C33 1.399(5) . ?
C33 C34 1.385(6) . ?
C34 H34 0.950 . ?
C34 C35 1.391(5) . ?
C35 H35 0.950 . ?
C36 H36 1.000 . ?
C36 C37 1.532(6) . ?
C36 C41 1.536(6) . ?
C37 H37A 0.990 . ?
C37 H37B 0.990 . ?
C37 C38 1.520(6) . ?
C38 H38A 0.990 . ?
C38 H38B 0.990 . ?
C38 C39 1.515(8) . ?
C39 H39A 0.990 . ?
C39 H39B 0.990 . ?
C39 C40 1.524(8) . ?
C40 H40A 0.990 . ?
C40 H40B 0.990 . ?
C40 C41 1.529(7) . ?
C41 H41A 0.990 . ?
C41 H41B 0.990 . ?
C42 H42 1.000 . ?
C42 C43 1.539(6) . ?
C42 C47 1.523(6) . ?
C43 H43A 0.990 . ?
C43 H43B 0.990 . ?
C43 C44 1.524(6) . ?
C44 H44A 0.990 . ?
C44 H44B 0.990 . ?
C44 C45 1.506(7) . ?
C45 H45A 0.990 . ?
C45 H45B 0.990 . ?
C45 C46 1.508(9) . ?
C46 H46A 0.990 . ?
C46 H46B 0.990 . ?
C46 C47 1.533(7) . ?
C47 H47A 0.990 . ?
C47 H47B 0.990 . ?
P2 C80 1.827(3) . ?
P2 C83 1.845(4) . ?
P2 C89 1.836(3) . ?
N3 B2 1.568(5) . ?
N3 C48 1.348(5) . ?
N3 C51 1.403(4) . ?
N4 B2 1.583(5) . ?
N4 C53 1.393(4) . ?
N4 C56 1.336(5) . ?
B2 C65 1.637(5) . ?
B2 C71 1.626(6) . ?
C48 C49 1.415(6) . ?
C48 C57 1.495(5) . ?
C49 C50 1.381(5) . ?
C49 C58 1.499(6) . ?
C50 C51 1.419(5) . ?
C50 C60 1.501(5) . ?
C51 C52 1.397(5) . ?
C52 C53 1.391(5) . ?
C52 C77 1.492(5) . ?
C53 C54 1.427(5) . ?
C54 C55 1.387(5) . ?
C54 C61 1.500(5) . ?
C55 C56 1.420(5) . ?
C55 C62 1.492(5) . ?
C56 C64 1.492(5) . ?
C57 H57A 0.980 . ?
C57 H57B 0.980 . ?
C57 H57C 0.980 . ?
C58 H58A 0.990 . ?
C58 H58B 0.990 . ?
C58 C59 1.510(8) . ?
C59 H59A 0.980 . ?
C59 H59B 0.980 . ?
C59 H59C 0.980 . ?
C60 H60A 0.980 . ?
C60 H60B 0.980 . ?
C60 H60C 0.980 . ?
C61 H61A 0.980 . ?
C61 H61B 0.980 . ?
C61 H61C 0.980 . ?
C62 H62A 0.990 . ?
C62 H62B 0.990 . ?
C62 C63 1.521(7) . ?
C63 H63A 0.980 . ?
C63 H63B 0.980 . ?
C63 H63C 0.980 . ?
C64 H64A 0.980 . ?
C64 H64B 0.980 . ?
C64 H64C 0.980 . ?
C65 C66 1.390(6) . ?
C65 C70 1.394(6) . ?
C66 H66 0.950 . ?
C66 C67 1.389(6) . ?
C67 H67 0.950 . ?
C67 C68 1.366(8) . ?
C68 H68 0.950 . ?
C68 C69 1.385(7) . ?
C69 H69 0.950 . ?
C69 C70 1.378(6) . ?
C70 H70 0.950 . ?
C71 C72 1.393(5) . ?
C71 C76 1.390(5) . ?
C72 H72 0.950 . ?
C72 C73 1.390(6) . ?
C73 H73 0.950 . ?
C73 C74 1.388(7) . ?
C74 H74 0.950 . ?
C74 C75 1.373(7) . ?
C75 H75 0.950 . ?
C75 C76 1.376(6) . ?
C76 H76 0.950 . ?
C77 C78 1.387(5) . ?
C77 C82 1.389(5) . ?
C78 H78 0.950 . ?
C78 C79 1.396(5) . ?
C79 H79 0.950 . ?
C79 C80 1.388(5) . ?
C80 C81 1.398(5) . ?
C81 H81 0.950 . ?
C81 C82 1.379(5) . ?
C82 H82 0.950 . ?
C83 H83 1.000 . ?
C83 C84 1.525(5) . ?
C83 C88 1.528(5) . ?
C84 H84A 0.990 . ?
C84 H84B 0.990 . ?
C84 C85 1.530(5) . ?
C85 H85A 0.990 . ?
C85 H85B 0.990 . ?
C85 C86 1.515(7) . ?
C86 H86A 0.990 . ?
C86 H86B 0.990 . ?
C86 C87 1.516(6) . ?
C87 H87A 0.990 . ?
C87 H87B 0.990 . ?
C87 C88 1.524(5) . ?
C88 H88A 0.990 . ?
C88 H88B 0.990 . ?
C89 H89 1.000 . ?
C89 C90 1.530(5) . ?
C89 C94 1.536(5) . ?
C90 H90A 0.990 . ?
C90 H90B 0.990 . ?
C90 C91 1.529(5) . ?
C91 H91A 0.990 . ?
C91 H91B 0.990 . ?
C91 C92 1.531(6) . ?
C92 H92A 0.990 . ?
C92 H92B 0.990 . ?
C92 C93 1.516(6) . ?
C93 H93A 0.990 . ?
C93 H93B 0.990 . ?
C93 C94 1.535(5) . ?
C94 H94A 0.990 . ?
C94 H94B 0.990 . ?
N5 C95 1.128(5) . ?
C95 C96 1.466(6) . ?
C96 H96A 0.980 . ?
C96 H96B 0.980 . ?
C96 H96C 0.980 . ?
P3 F1 1.594(3) . ?
P3 F2 1.587(3) . ?
P3 F3 1.593(3) . ?
P3 F4 1.598(3) . ?
P3 F5 1.588(3) . ?
P3 F6 1.579(3) . ?
O C97 1.516(12) . ?
O C99 1.427(12) . ?
C97 H97A 0.990 . ?
C97 H97B 0.990 . ?
C97 C98 1.370(13) . ?
C98 H98A 0.980 . ?
C98 H98B 0.980 . ?
C98 H98C 0.980 . ?
C99 H99A 0.990 . ?
C99 H99B 0.990 . ?
C99 C100 1.477(14) . ?
C100 H10D 0.980 . ?
C100 H10E 0.980 . ?
C100 H10F 0.980 . ?
C101 H101 1.000 . ?
C101 Cl1 1.709(10) . ?
C101 Cl2 1.699(10) . ?
C101 Cl3 1.692(12) . ?
C102 H102 1.000 . ?
C102 Cl4 1.764(5) . ?
C102 Cl5 1.746(5) . ?
C102 Cl6 1.753(5) . ?

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
P1 Cu P2 136.11(4) . . ?
P1 Cu N5 120.68(10) . . ?
P2 Cu N5 102.36(10) . . ?
Cu P1 C33 113.51(13) . . ?
Cu P1 C36 112.92(14) . . ?
Cu P1 C42 113.06(13) . . ?
C33 P1 C36 103.55(18) . . ?
C33 P1 C42 104.78(18) . . ?
C36 P1 C42 108.26(19) . . ?
B1 N1 C1 129.0(3) . . ?
B1 N1 C4 124.0(3) . . ?
C1 N1 C4 106.8(3) . . ?
B1 N2 C6 124.0(3) . . ?
B1 N2 C9 126.6(3) . . ?
C6 N2 C9 107.4(3) . . ?
N1 B1 N2 104.8(3) . . ?
N1 B1 C18 108.3(3) . . ?
N1 B1 C24 109.4(3) . . ?
N2 B1 C18 110.1(3) . . ?
N2 B1 C24 106.9(3) . . ?
C18 B1 C24 116.7(3) . . ?
N1 C1 C2 110.1(3) . . ?
N1 C1 C10 125.1(4) . . ?
C2 C1 C10 124.7(4) . . ?
C1 C2 C3 108.0(4) . . ?
C1 C2 C11 124.6(4) . . ?
C3 C2 C11 127.4(4) . . ?
C2 C3 C4 106.5(4) . . ?
C2 C3 C13 125.0(4) . . ?
C4 C3 C13 128.5(4) . . ?
N1 C4 C3 108.6(3) . . ?
N1 C4 C5 120.1(3) . . ?
C3 C4 C5 131.0(4) . . ?
C4 C5 C6 122.5(3) . . ?
C4 C5 C30 118.7(3) . . ?
C6 C5 C30 118.7(3) . . ?
N2 C6 C5 120.2(3) . . ?
N2 C6 C7 108.5(3) . . ?
C5 C6 C7 131.3(4) . . ?
C6 C7 C8 106.2(4) . . ?
C6 C7 C14 128.6(4) . . ?
C8 C7 C14 125.1(4) . . ?
C7 C8 C9 107.6(4) . . ?
C7 C8 C15 126.1(4) . . ?
C9 C8 C15 126.3(4) . . ?
N2 C9 C8 110.3(4) . . ?
N2 C9 C17 123.3(4) . . ?
C8 C9 C17 126.4(4) . . ?
C1 C10 H10A 109.5 . . ?
C1 C10 H10B 109.5 . . ?
C1 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C2 C11 H11A 108.9 . . ?
C2 C11 H11B 108.9 . . ?
C2 C11 C12 113.5(4) . . ?
H11A C11 H11B 107.7 . . ?
H11A C11 C12 108.9 . . ?
H11B C11 C12 108.9 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C3 C13 H13A 109.5 . . ?
C3 C13 H13B 109.5 . . ?
C3 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C7 C14 H14A 109.5 . . ?
C7 C14 H14B 109.5 . . ?
C7 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C8 C15 H15A 109.2 . . ?
C8 C15 H15B 109.2 . . ?
C8 C15 C16 112.0(4) . . ?
H15A C15 H15B 107.9 . . ?
H15A C15 C16 109.2 . . ?
H15B C15 C16 109.2 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C9 C17 H17A 109.5 . . ?
C9 C17 H17B 109.5 . . ?
C9 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
B1 C18 C19 119.3(4) . . ?
B1 C18 C23 124.1(4) . . ?
C19 C18 C23 116.6(4) . . ?
C18 C19 H19 119.3 . . ?
C18 C19 C20 121.5(5) . . ?
H19 C19 C20 119.3 . . ?
C19 C20 H20 120.0 . . ?
C19 C20 C21 119.9(5) . . ?
H20 C20 C21 120.0 . . ?
C20 C21 H21 120.0 . . ?
C20 C21 C22 120.0(5) . . ?
H21 C21 C22 120.0 . . ?
C21 C22 H22 120.0 . . ?
C21 C22 C23 120.0(5) . . ?
H22 C22 C23 120.0 . . ?
C18 C23 C22 121.9(5) . . ?
C18 C23 H23 119.0 . . ?
C22 C23 H23 119.0 . . ?
B1 C24 C25 122.1(3) . . ?
B1 C24 C29 122.7(4) . . ?
C25 C24 C29 115.2(4) . . ?
C24 C25 H25 118.8 . . ?
C24 C25 C26 122.5(4) . . ?
H25 C25 C26 118.8 . . ?
C25 C26 H26 119.6 . . ?
C25 C26 C27 120.7(4) . . ?
H26 C26 C27 119.6 . . ?
C26 C27 H27 120.5 . . ?
C26 C27 C28 119.1(4) . . ?
H27 C27 C28 120.5 . . ?
C27 C28 H28 120.0 . . ?
C27 C28 C29 120.1(4) . . ?
H28 C28 C29 120.0 . . ?
C24 C29 C28 122.4(4) . . ?
C24 C29 H29 118.8 . . ?
C28 C29 H29 118.8 . . ?
C5 C30 C31 119.2(3) . . ?
C5 C30 C35 121.8(3) . . ?
C31 C30 C35 119.0(3) . . ?
C30 C31 H31 119.5 . . ?
C30 C31 C32 121.0(4) . . ?
H31 C31 C32 119.5 . . ?
C31 C32 H32 119.8 . . ?
C31 C32 C33 120.5(4) . . ?
H32 C32 C33 119.8 . . ?
P1 C33 C32 123.4(3) . . ?
P1 C33 C34 118.4(3) . . ?
C32 C33 C34 118.2(3) . . ?
C33 C34 H34 119.4 . . ?
C33 C34 C35 121.2(3) . . ?
H34 C34 C35 119.4 . . ?
C30 C35 C34 120.0(4) . . ?
C30 C35 H35 120.0 . . ?
C34 C35 H35 120.0 . . ?
P1 C36 H36 108.9 . . ?
P1 C36 C37 111.3(3) . . ?
P1 C36 C41 108.5(3) . . ?
H36 C36 C37 108.9 . . ?
H36 C36 C41 108.9 . . ?
C37 C36 C41 110.3(4) . . ?
C36 C37 H37A 109.4 . . ?
C36 C37 H37B 109.4 . . ?
C36 C37 C38 111.2(4) . . ?
H37A C37 H37B 108.0 . . ?
H37A C37 C38 109.4 . . ?
H37B C37 C38 109.4 . . ?
C37 C38 H38A 109.4 . . ?
C37 C38 H38B 109.4 . . ?
C37 C38 C39 111.3(4) . . ?
H38A C38 H38B 108.0 . . ?
H38A C38 C39 109.4 . . ?
H38B C38 C39 109.4 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
C38 C39 C40 110.8(5) . . ?
H39A C39 H39B 108.1 . . ?
H39A C39 C40 109.5 . . ?
H39B C39 C40 109.5 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 C41 110.8(4) . . ?
H40A C40 H40B 108.1 . . ?
H40A C40 C41 109.5 . . ?
H40B C40 C41 109.5 . . ?
C36 C41 C40 111.6(4) . . ?
C36 C41 H41A 109.3 . . ?
C36 C41 H41B 109.3 . . ?
C40 C41 H41A 109.3 . . ?
C40 C41 H41B 109.3 . . ?
H41A C41 H41B 108.0 . . ?
P1 C42 H42 106.7 . . ?
P1 C42 C43 108.8(3) . . ?
P1 C42 C47 116.5(3) . . ?
H42 C42 C43 106.7 . . ?
H42 C42 C47 106.7 . . ?
C43 C42 C47 110.9(4) . . ?
C42 C43 H43A 109.4 . . ?
C42 C43 H43B 109.4 . . ?
C42 C43 C44 111.1(4) . . ?
H43A C43 H43B 108.0 . . ?
H43A C43 C44 109.4 . . ?
H43B C43 C44 109.4 . . ?
C43 C44 H44A 109.4 . . ?
C43 C44 H44B 109.4 . . ?
C43 C44 C45 111.2(4) . . ?
H44A C44 H44B 108.0 . . ?
H44A C44 C45 109.4 . . ?
H44B C44 C45 109.4 . . ?
C44 C45 H45A 109.4 . . ?
C44 C45 H45B 109.4 . . ?
C44 C45 C46 111.2(4) . . ?
H45A C45 H45B 108.0 . . ?
H45A C45 C46 109.4 . . ?
H45B C45 C46 109.4 . . ?
C45 C46 H46A 109.1 . . ?
C45 C46 H46B 109.1 . . ?
C45 C46 C47 112.4(4) . . ?
H46A C46 H46B 107.9 . . ?
H46A C46 C47 109.1 . . ?
H46B C46 C47 109.1 . . ?
C42 C47 C46 110.4(4) . . ?
C42 C47 H47A 109.6 . . ?
C42 C47 H47B 109.6 . . ?
C46 C47 H47A 109.6 . . ?
C46 C47 H47B 109.6 . . ?
H47A C47 H47B 108.1 . . ?
Cu P2 C80 122.24(12) . . ?
Cu P2 C83 110.59(12) . . ?
Cu P2 C89 108.33(12) . . ?
C80 P2 C83 101.98(15) . . ?
C80 P2 C89 105.23(16) . . ?
C83 P2 C89 107.56(16) . . ?
B2 N3 C48 128.9(3) . . ?
B2 N3 C51 122.2(3) . . ?
C48 N3 C51 107.4(3) . . ?
B2 N4 C53 122.8(3) . . ?
B2 N4 C56 128.7(3) . . ?
C53 N4 C56 108.0(3) . . ?
N3 B2 N4 105.0(3) . . ?
N3 B2 C65 108.2(3) . . ?
N3 B2 C71 109.7(3) . . ?
N4 B2 C65 109.5(3) . . ?
N4 B2 C71 108.7(3) . . ?
C65 B2 C71 115.2(3) . . ?
N3 C48 C49 109.9(3) . . ?
N3 C48 C57 124.6(4) . . ?
C49 C48 C57 125.5(4) . . ?
C48 C49 C50 107.4(3) . . ?
C48 C49 C58 125.5(4) . . ?
C50 C49 C58 127.1(4) . . ?
C49 C50 C51 106.9(3) . . ?
C49 C50 C60 124.2(3) . . ?
C51 C50 C60 128.9(3) . . ?
N3 C51 C50 108.3(3) . . ?
N3 C51 C52 119.7(3) . . ?
C50 C51 C52 131.5(3) . . ?
C51 C52 C53 122.3(3) . . ?
C51 C52 C77 118.7(3) . . ?
C53 C52 C77 118.8(3) . . ?
N4 C53 C52 120.2(3) . . ?
N4 C53 C54 108.2(3) . . ?
C52 C53 C54 131.2(3) . . ?
C53 C54 C55 106.7(3) . . ?
C53 C54 C61 129.1(3) . . ?
C55 C54 C61 124.1(3) . . ?
C54 C55 C56 106.8(3) . . ?
C54 C55 C62 127.6(3) . . ?
C56 C55 C62 125.6(4) . . ?
N4 C56 C55 110.3(3) . . ?
N4 C56 C64 125.5(3) . . ?
C55 C56 C64 124.2(3) . . ?
C48 C57 H57A 109.5 . . ?
C48 C57 H57B 109.5 . . ?
C48 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C49 C58 H58A 109.1 . . ?
C49 C58 H58B 109.1 . . ?
C49 C58 C59 112.5(4) . . ?
H58A C58 H58B 107.8 . . ?
H58A C58 C59 109.1 . . ?
H58B C58 C59 109.1 . . ?
C58 C59 H59A 109.5 . . ?
C58 C59 H59B 109.5 . . ?
C58 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C50 C60 H60A 109.5 . . ?
C50 C60 H60B 109.5 . . ?
C50 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C54 C61 H61A 109.5 . . ?
C54 C61 H61B 109.5 . . ?
C54 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C55 C62 H62A 109.0 . . ?
C55 C62 H62B 109.0 . . ?
C55 C62 C63 113.0(4) . . ?
H62A C62 H62B 107.8 . . ?
H62A C62 C63 109.0 . . ?
H62B C62 C63 109.0 . . ?
C62 C63 H63A 109.5 . . ?
C62 C63 H63B 109.5 . . ?
C62 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C56 C64 H64A 109.5 . . ?
C56 C64 H64B 109.5 . . ?
C56 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
B2 C65 C66 122.3(3) . . ?
B2 C65 C70 122.4(3) . . ?
C66 C65 C70 115.3(4) . . ?
C65 C66 H66 118.7 . . ?
C65 C66 C67 122.5(4) . . ?
H66 C66 C67 118.7 . . ?
C66 C67 H67 119.8 . . ?
C66 C67 C68 120.4(5) . . ?
H67 C67 C68 119.8 . . ?
C67 C68 H68 120.6 . . ?
C67 C68 C69 118.9(4) . . ?
H68 C68 C69 120.6 . . ?
C68 C69 H69 120.0 . . ?
C68 C69 C70 120.0(4) . . ?
H69 C69 C70 120.0 . . ?
C65 C70 C69 122.8(4) . . ?
C65 C70 H70 118.6 . . ?
C69 C70 H70 118.6 . . ?
B2 C71 C72 122.9(3) . . ?
B2 C71 C76 120.0(3) . . ?
C72 C71 C76 117.0(4) . . ?
C71 C72 H72 119.2 . . ?
C71 C72 C73 121.6(4) . . ?
H72 C72 C73 119.2 . . ?
C72 C73 H73 120.2 . . ?
C72 C73 C74 119.5(4) . . ?
H73 C73 C74 120.2 . . ?
C73 C74 H74 120.2 . . ?
C73 C74 C75 119.6(4) . . ?
H74 C74 C75 120.2 . . ?
C74 C75 H75 119.8 . . ?
C74 C75 C76 120.3(4) . . ?
H75 C75 C76 119.8 . . ?
C71 C76 C75 121.9(4) . . ?
C71 C76 H76 119.0 . . ?
C75 C76 H76 119.0 . . ?
C52 C77 C78 121.6(3) . . ?
C52 C77 C82 119.0(3) . . ?
C78 C77 C82 119.4(3) . . ?
C77 C78 H78 120.2 . . ?
C77 C78 C79 119.6(3) . . ?
H78 C78 C79 120.2 . . ?
C78 C79 H79 119.5 . . ?
C78 C79 C80 120.9(3) . . ?
H79 C79 C80 119.5 . . ?
P2 C80 C79 118.9(3) . . ?
P2 C80 C81 122.0(3) . . ?
C79 C80 C81 118.8(3) . . ?
C80 C81 H81 119.9 . . ?
C80 C81 C82 120.2(3) . . ?
H81 C81 C82 119.9 . . ?
C77 C82 C81 120.9(3) . . ?
C77 C82 H82 119.5 . . ?
C81 C82 H82 119.5 . . ?
P2 C83 H83 106.7 . . ?
P2 C83 C84 109.4(2) . . ?
P2 C83 C88 115.5(3) . . ?
H83 C83 C84 106.7 . . ?
H83 C83 C88 106.7 . . ?
C84 C83 C88 111.3(3) . . ?
C83 C84 H84A 109.3 . . ?
C83 C84 H84B 109.3 . . ?
C83 C84 C85 111.7(3) . . ?
H84A C84 H84B 107.9 . . ?
H84A C84 C85 109.3 . . ?
H84B C84 C85 109.3 . . ?
C84 C85 H85A 109.4 . . ?
C84 C85 H85B 109.4 . . ?
C84 C85 C86 111.2(4) . . ?
H85A C85 H85B 108.0 . . ?
H85A C85 C86 109.4 . . ?
H85B C85 C86 109.4 . . ?
C85 C86 H86A 109.5 . . ?
C85 C86 H86B 109.5 . . ?
C85 C86 C87 110.8(3) . . ?
H86A C86 H86B 108.1 . . ?
H86A C86 C87 109.5 . . ?
H86B C86 C87 109.5 . . ?
C86 C87 H87A 109.3 . . ?
C86 C87 H87B 109.3 . . ?
C86 C87 C88 111.4(3) . . ?
H87A C87 H87B 108.0 . . ?
H87A C87 C88 109.3 . . ?
H87B C87 C88 109.3 . . ?
C83 C88 C87 111.2(3) . . ?
C83 C88 H88A 109.4 . . ?
C83 C88 H88B 109.4 . . ?
C87 C88 H88A 109.4 . . ?
C87 C88 H88B 109.4 . . ?
H88A C88 H88B 108.0 . . ?
P2 C89 H89 108.8 . . ?
P2 C89 C90 110.5(2) . . ?
P2 C89 C94 110.0(2) . . ?
H89 C89 C90 108.8 . . ?
H89 C89 C94 108.8 . . ?
C90 C89 C94 109.9(3) . . ?
C89 C90 H90A 109.5 . . ?
C89 C90 H90B 109.5 . . ?
C89 C90 C91 110.8(3) . . ?
H90A C90 H90B 108.1 . . ?
H90A C90 C91 109.5 . . ?
H90B C90 C91 109.5 . . ?
C90 C91 H91A 109.4 . . ?
C90 C91 H91B 109.4 . . ?
C90 C91 C92 111.0(3) . . ?
H91A C91 H91B 108.0 . . ?
H91A C91 C92 109.4 . . ?
H91B C91 C92 109.4 . . ?
C91 C92 H92A 109.6 . . ?
C91 C92 H92B 109.6 . . ?
C91 C92 C93 110.5(3) . . ?
H92A C92 H92B 108.1 . . ?
H92A C92 C93 109.6 . . ?
H92B C92 C93 109.6 . . ?
C92 C93 H93A 109.4 . . ?
C92 C93 H93B 109.4 . . ?
C92 C93 C94 111.1(3) . . ?
H93A C93 H93B 108.0 . . ?
H93A C93 C94 109.4 . . ?
H93B C93 C94 109.4 . . ?
C89 C94 C93 110.9(3) . . ?
C89 C94 H94A 109.5 . . ?
C89 C94 H94B 109.5 . . ?
C93 C94 H94A 109.5 . . ?
C93 C94 H94B 109.5 . . ?
H94A C94 H94B 108.1 . . ?
Cu N5 C95 160.2(3) . . ?
N5 C95 C96 179.5(5) . . ?
C95 C96 H96A 109.5 . . ?
C95 C96 H96B 109.5 . . ?
C95 C96 H96C 109.5 . . ?
H96A C96 H96B 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
F1 P3 F2 91.21(18) . . ?
F1 P3 F3 90.24(18) . . ?
F1 P3 F4 89.06(17) . . ?
F1 P3 F5 89.26(18) . . ?
F1 P3 F6 178.28(18) . . ?
F2 P3 F3 90.20(16) . . ?
F2 P3 F4 179.56(17) . . ?
F2 P3 F5 90.48(16) . . ?
F2 P3 F6 90.49(17) . . ?
F3 P3 F4 89.46(14) . . ?
F3 P3 F5 179.17(17) . . ?
F3 P3 F6 90.01(17) . . ?
F4 P3 F5 89.87(14) . . ?
F4 P3 F6 89.24(15) . . ?
F5 P3 F6 90.46(16) . . ?
C97 O C99 116.3(10) . . ?
O C97 H97A 108.9 . . ?
O C97 H97B 108.9 . . ?
O C97 C98 113.4(11) . . ?
H97A C97 H97B 107.7 . . ?
H97A C97 C98 108.9 . . ?
H97B C97 C98 108.9 . . ?
C97 C98 H98A 109.5 . . ?
C97 C98 H98B 109.5 . . ?
C97 C98 H98C 109.5 . . ?
H98A C98 H98B 109.5 . . ?
H98A C98 H98C 109.5 . . ?
H98B C98 H98C 109.5 . . ?
O C99 H99A 108.1 . . ?
O C99 H99B 108.1 . . ?
O C99 C100 116.8(11) . . ?
H99A C99 H99B 107.3 . . ?
H99A C99 C100 108.1 . . ?
H99B C99 C100 108.1 . . ?
C99 C100 H10D 109.5 . . ?
C99 C100 H10E 109.5 . . ?
C99 C100 H10F 109.5 . . ?
H10D C100 H10E 109.5 . . ?
H10D C100 H10F 109.5 . . ?
H10E C100 H10F 109.5 . . ?
H101 C101 Cl1 106.6 . . ?
H101 C101 Cl2 106.6 . . ?
H101 C101 Cl3 106.6 . . ?
Cl1 C101 Cl2 112.1(6) . . ?
Cl1 C101 Cl3 108.8(6) . . ?
Cl2 C101 Cl3 115.5(7) . . ?
H102 C102 Cl4 108.5 . . ?
H102 C102 Cl5 108.5 . . ?
H102 C102 Cl6 108.5 . . ?
Cl4 C102 Cl5 110.0(3) . . ?
Cl4 C102 Cl6 110.2(3) . . ?
Cl5 C102 Cl6 111.0(3) . . ?

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
C6 N2 B1 N1 -23.5(5) . . . . ?
C6 N2 B1 C18 -139.8(4) . . . . ?
C6 N2 B1 C24 92.5(4) . . . . ?
C9 N2 B1 N1 174.6(3) . . . . ?
C9 N2 B1 C18 58.4(5) . . . . ?
C9 N2 B1 C24 -69.3(5) . . . . ?
C1 N1 B1 N2 -164.5(4) . . . . ?
C1 N1 B1 C18 -47.0(5) . . . . ?
C1 N1 B1 C24 81.2(5) . . . . ?
C4 N1 B1 N2 21.1(5) . . . . ?
C4 N1 B1 C18 138.6(4) . . . . ?
C4 N1 B1 C24 -93.2(4) . . . . ?
B1 N1 C1 C2 -175.0(4) . . . . ?
B1 N1 C1 C10 6.9(6) . . . . ?
C4 N1 C1 C2 0.1(4) . . . . ?
C4 N1 C1 C10 -177.9(4) . . . . ?
N1 C1 C2 C3 0.8(5) . . . . ?
N1 C1 C2 C11 -177.7(4) . . . . ?
C10 C1 C2 C3 178.8(4) . . . . ?
C10 C1 C2 C11 0.4(7) . . . . ?
C1 C2 C3 C4 -1.3(5) . . . . ?
C1 C2 C3 C13 178.3(4) . . . . ?
C11 C2 C3 C4 177.1(4) . . . . ?
C11 C2 C3 C13 -3.3(8) . . . . ?
B1 N1 C4 C3 174.5(3) . . . . ?
B1 N1 C4 C5 -11.5(6) . . . . ?
C1 N1 C4 C3 -1.0(4) . . . . ?
C1 N1 C4 C5 173.0(4) . . . . ?
C2 C3 C4 N1 1.4(5) . . . . ?
C2 C3 C4 C5 -171.7(4) . . . . ?
C13 C3 C4 N1 -178.2(4) . . . . ?
C13 C3 C4 C5 8.7(8) . . . . ?
N1 C4 C5 C6 0.1(6) . . . . ?
N1 C4 C5 C30 -175.1(3) . . . . ?
C3 C4 C5 C6 172.5(4) . . . . ?
C3 C4 C5 C30 -2.7(6) . . . . ?
C4 C5 C6 N2 -2.4(6) . . . . ?
C4 C5 C6 C7 179.2(4) . . . . ?
C30 C5 C6 N2 172.7(3) . . . . ?
C30 C5 C6 C7 -5.6(6) . . . . ?
B1 N2 C6 C5 16.5(6) . . . . ?
B1 N2 C6 C7 -164.8(3) . . . . ?
C9 N2 C6 C5 -178.7(4) . . . . ?
C9 N2 C6 C7 0.0(4) . . . . ?
N2 C6 C7 C8 0.2(4) . . . . ?
N2 C6 C7 C14 177.4(4) . . . . ?
C5 C6 C7 C8 178.7(4) . . . . ?
C5 C6 C7 C14 -4.1(7) . . . . ?
C6 C7 C8 C9 -0.3(5) . . . . ?
C6 C7 C8 C15 177.7(4) . . . . ?
C14 C7 C8 C9 -177.6(4) . . . . ?
C14 C7 C8 C15 0.4(7) . . . . ?
B1 N2 C9 C8 164.1(4) . . . . ?
B1 N2 C9 C17 -13.7(6) . . . . ?
C6 N2 C9 C8 -0.1(5) . . . . ?
C6 N2 C9 C17 -177.9(4) . . . . ?
C7 C8 C9 N2 0.3(5) . . . . ?
C7 C8 C9 C17 178.0(4) . . . . ?
C15 C8 C9 N2 -177.7(4) . . . . ?
C15 C8 C9 C17 0.0(7) . . . . ?
C1 C2 C11 C12 -92.2(6) . . . . ?
C3 C2 C11 C12 89.6(6) . . . . ?
C7 C8 C15 C16 -81.6(7) . . . . ?
C9 C8 C15 C16 96.1(7) . . . . ?
N1 B1 C18 C19 -48.3(5) . . . . ?
N1 B1 C18 C23 131.4(4) . . . . ?
N2 B1 C18 C19 65.7(5) . . . . ?
N2 B1 C18 C23 -114.6(4) . . . . ?
C24 B1 C18 C19 -172.3(4) . . . . ?
C24 B1 C18 C23 7.4(6) . . . . ?
B1 C18 C19 C20 179.8(4) . . . . ?
C23 C18 C19 C20 0.1(7) . . . . ?
C18 C19 C20 C21 -1.0(8) . . . . ?
C19 C20 C21 C22 0.6(8) . . . . ?
C20 C21 C22 C23 0.8(8) . . . . ?
C21 C22 C23 C18 -1.8(8) . . . . ?
B1 C18 C23 C22 -178.4(4) . . . . ?
C19 C18 C23 C22 1.3(7) . . . . ?
N1 B1 C24 C25 103.5(4) . . . . ?
N1 B1 C24 C29 -76.0(5) . . . . ?
N2 B1 C24 C25 -9.4(5) . . . . ?
N2 B1 C24 C29 171.0(4) . . . . ?
C18 B1 C24 C25 -133.2(4) . . . . ?
C18 B1 C24 C29 47.3(5) . . . . ?
B1 C24 C25 C26 179.5(4) . . . . ?
C29 C24 C25 C26 -0.9(6) . . . . ?
C24 C25 C26 C27 1.3(7) . . . . ?
C25 C26 C27 C28 -1.3(7) . . . . ?
C26 C27 C28 C29 1.1(8) . . . . ?
C27 C28 C29 C24 -0.8(8) . . . . ?
B1 C24 C29 C28 -179.8(4) . . . . ?
C25 C24 C29 C28 0.7(7) . . . . ?
C4 C5 C30 C31 91.3(5) . . . . ?
C4 C5 C30 C35 -89.6(5) . . . . ?
C6 C5 C30 C31 -84.1(5) . . . . ?
C6 C5 C30 C35 95.0(5) . . . . ?
C5 C30 C31 C32 179.8(4) . . . . ?
C35 C30 C31 C32 0.7(7) . . . . ?
C30 C31 C32 C33 -0.7(7) . . . . ?
C31 C32 C33 P1 -179.6(3) . . . . ?
C31 C32 C33 C34 0.3(6) . . . . ?
Cu P1 C33 C32 157.0(3) . . . . ?
Cu P1 C33 C34 -23.0(4) . . . . ?
C36 P1 C33 C32 34.2(4) . . . . ?
C36 P1 C33 C34 -145.8(3) . . . . ?
C42 P1 C33 C32 -79.2(4) . . . . ?
C42 P1 C33 C34 100.8(3) . . . . ?
P1 C33 C34 C35 180.0(3) . . . . ?
C32 C33 C34 C35 0.0(6) . . . . ?
C5 C30 C35 C34 -179.4(4) . . . . ?
C31 C30 C35 C34 -0.4(6) . . . . ?
C33 C34 C35 C30 0.0(6) . . . . ?
Cu P1 C36 C37 66.8(3) . . . . ?
Cu P1 C36 C41 -54.8(3) . . . . ?
C33 P1 C36 C37 -170.1(3) . . . . ?
C33 P1 C36 C41 68.4(3) . . . . ?
C42 P1 C36 C37 -59.2(3) . . . . ?
C42 P1 C36 C41 179.3(3) . . . . ?
P1 C36 C37 C38 -175.7(3) . . . . ?
C41 C36 C37 C38 -55.2(5) . . . . ?
C36 C37 C38 C39 57.0(6) . . . . ?
C37 C38 C39 C40 -57.2(6) . . . . ?
C38 C39 C40 C41 56.3(7) . . . . ?
C39 C40 C41 C36 -55.6(6) . . . . ?
P1 C36 C41 C40 177.0(4) . . . . ?
C37 C36 C41 C40 54.8(5) . . . . ?
Cu P1 C42 C43 55.8(3) . . . . ?
Cu P1 C42 C47 -178.0(3) . . . . ?
C33 P1 C42 C43 -68.3(3) . . . . ?
C33 P1 C42 C47 57.9(4) . . . . ?
C36 P1 C42 C43 -178.3(3) . . . . ?
C36 P1 C42 C47 -52.1(4) . . . . ?
P1 C42 C43 C44 -174.7(3) . . . . ?
C47 C42 C43 C44 55.8(5) . . . . ?
C42 C43 C44 C45 -56.2(5) . . . . ?
C43 C44 C45 C46 55.8(6) . . . . ?
C44 C45 C46 C47 -55.6(6) . . . . ?
P1 C42 C47 C46 -179.7(4) . . . . ?
C43 C42 C47 C46 -54.6(5) . . . . ?
C45 C46 C47 C42 55.0(6) . . . . ?
C48 N3 B2 N4 -164.3(4) . . . . ?
C48 N3 B2 C65 78.9(5) . . . . ?
C48 N3 B2 C71 -47.6(5) . . . . ?
C51 N3 B2 N4 31.0(4) . . . . ?
C51 N3 B2 C65 -85.8(4) . . . . ?
C51 N3 B2 C71 147.7(3) . . . . ?
C53 N4 B2 N3 -27.5(4) . . . . ?
C53 N4 B2 C65 88.5(4) . . . . ?
C53 N4 B2 C71 -144.9(3) . . . . ?
C56 N4 B2 N3 161.0(3) . . . . ?
C56 N4 B2 C65 -83.0(4) . . . . ?
C56 N4 B2 C71 43.6(5) . . . . ?
B2 N3 C48 C49 -166.3(4) . . . . ?
B2 N3 C48 C57 14.3(7) . . . . ?
C51 N3 C48 C49 0.2(5) . . . . ?
C51 N3 C48 C57 -179.2(4) . . . . ?
N3 C48 C49 C50 0.7(5) . . . . ?
N3 C48 C49 C58 179.6(4) . . . . ?
C57 C48 C49 C50 -179.9(4) . . . . ?
C57 C48 C49 C58 -1.0(7) . . . . ?
C48 C49 C50 C51 -1.2(5) . . . . ?
C48 C49 C50 C60 177.0(4) . . . . ?
C58 C49 C50 C51 179.9(4) . . . . ?
C58 C49 C50 C60 -1.9(7) . . . . ?
B2 N3 C51 C50 166.6(3) . . . . ?
B2 N3 C51 C52 -20.0(5) . . . . ?
C48 N3 C51 C50 -0.9(4) . . . . ?
C48 N3 C51 C52 172.4(3) . . . . ?
C49 C50 C51 N3 1.3(4) . . . . ?
C49 C50 C51 C52 -171.0(4) . . . . ?
C60 C50 C51 N3 -176.8(4) . . . . ?
C60 C50 C51 C52 10.9(7) . . . . ?
N3 C51 C52 C53 -0.2(5) . . . . ?
N3 C51 C52 C77 -174.5(3) . . . . ?
C50 C51 C52 C53 171.3(4) . . . . ?
C50 C51 C52 C77 -2.9(6) . . . . ?
C51 C52 C53 N4 3.8(5) . . . . ?
C51 C52 C53 C54 -168.7(4) . . . . ?
C77 C52 C53 N4 178.1(3) . . . . ?
C77 C52 C53 C54 5.5(6) . . . . ?
B2 N4 C53 C52 12.6(5) . . . . ?
B2 N4 C53 C54 -173.2(3) . . . . ?
C56 N4 C53 C52 -174.3(3) . . . . ?
C56 N4 C53 C54 -0.2(4) . . . . ?
N4 C53 C54 C55 -0.3(4) . . . . ?
N4 C53 C54 C61 -178.4(4) . . . . ?
C52 C53 C54 C55 172.9(4) . . . . ?
C52 C53 C54 C61 -5.1(7) . . . . ?
C53 C54 C55 C56 0.6(4) . . . . ?
C53 C54 C55 C62 -176.2(4) . . . . ?
C61 C54 C55 C56 178.8(4) . . . . ?
C61 C54 C55 C62 1.9(6) . . . . ?
B2 N4 C56 C55 173.1(3) . . . . ?
B2 N4 C56 C64 -7.8(6) . . . . ?
C53 N4 C56 C55 0.6(4) . . . . ?
C53 N4 C56 C64 179.7(4) . . . . ?
C54 C55 C56 N4 -0.8(4) . . . . ?
C54 C55 C56 C64 -179.9(4) . . . . ?
C62 C55 C56 N4 176.2(4) . . . . ?
C62 C55 C56 C64 -3.0(6) . . . . ?
C48 C49 C58 C59 -94.5(6) . . . . ?
C50 C49 C58 C59 84.3(6) . . . . ?
C54 C55 C62 C63 89.3(6) . . . . ?
C56 C55 C62 C63 -87.0(5) . . . . ?
N3 B2 C65 C66 -34.2(5) . . . . ?
N3 B2 C65 C70 148.0(3) . . . . ?
N4 B2 C65 C66 -148.1(4) . . . . ?
N4 B2 C65 C70 34.1(5) . . . . ?
C71 B2 C65 C66 89.0(4) . . . . ?
C71 B2 C65 C70 -88.8(4) . . . . ?
B2 C65 C66 C67 -177.1(4) . . . . ?
C70 C65 C66 C67 0.8(6) . . . . ?
C65 C66 C67 C68 -1.0(8) . . . . ?
C66 C67 C68 C69 0.5(8) . . . . ?
C67 C68 C69 C70 0.1(8) . . . . ?
C68 C69 C70 C65 -0.2(7) . . . . ?
B2 C65 C70 C69 177.7(4) . . . . ?
C66 C65 C70 C69 -0.2(6) . . . . ?
N3 B2 C71 C72 125.6(4) . . . . ?
N3 B2 C71 C76 -57.2(5) . . . . ?
N4 B2 C71 C72 -120.1(4) . . . . ?
N4 B2 C71 C76 57.1(4) . . . . ?
C65 B2 C71 C72 3.2(5) . . . . ?
C65 B2 C71 C76 -179.6(3) . . . . ?
B2 C71 C72 C73 177.1(4) . . . . ?
C76 C71 C72 C73 -0.3(6) . . . . ?
C71 C72 C73 C74 -0.2(7) . . . . ?
C72 C73 C74 C75 0.6(8) . . . . ?
C73 C74 C75 C76 -0.4(8) . . . . ?
C74 C75 C76 C71 -0.1(7) . . . . ?
B2 C71 C76 C75 -177.0(4) . . . . ?
C72 C71 C76 C75 0.4(6) . . . . ?
C51 C52 C77 C78 -92.5(4) . . . . ?
C51 C52 C77 C82 88.6(4) . . . . ?
C53 C52 C77 C78 93.1(4) . . . . ?
C53 C52 C77 C82 -85.8(4) . . . . ?
C52 C77 C78 C79 -176.9(3) . . . . ?
C82 C77 C78 C79 2.0(5) . . . . ?
C77 C78 C79 C80 1.2(5) . . . . ?
C78 C79 C80 P2 171.0(3) . . . . ?
C78 C79 C80 C81 -3.1(5) . . . . ?
Cu P2 C80 C79 35.5(3) . . . . ?
Cu P2 C80 C81 -150.5(3) . . . . ?
C83 P2 C80 C79 -88.5(3) . . . . ?
C83 P2 C80 C81 85.5(3) . . . . ?
C89 P2 C80 C79 159.4(3) . . . . ?
C89 P2 C80 C81 -26.7(3) . . . . ?
P2 C80 C81 C82 -172.1(3) . . . . ?
C79 C80 C81 C82 1.9(5) . . . . ?
C80 C81 C82 C77 1.4(6) . . . . ?
C52 C77 C82 C81 175.7(3) . . . . ?
C78 C77 C82 C81 -3.3(5) . . . . ?
Cu P2 C83 C84 -59.4(3) . . . . ?
Cu P2 C83 C88 174.0(2) . . . . ?
C80 P2 C83 C84 72.1(3) . . . . ?
C80 P2 C83 C88 -54.5(3) . . . . ?
C89 P2 C83 C84 -177.5(2) . . . . ?
C89 P2 C83 C88 55.9(3) . . . . ?
P2 C83 C84 C85 177.6(3) . . . . ?
C88 C83 C84 C85 -53.5(4) . . . . ?
C83 C84 C85 C86 55.0(4) . . . . ?
C84 C85 C86 C87 -56.3(5) . . . . ?
C85 C86 C87 C88 57.0(5) . . . . ?
C86 C87 C88 C83 -55.7(5) . . . . ?
P2 C83 C88 C87 179.4(3) . . . . ?
C84 C83 C88 C87 53.8(4) . . . . ?
Cu P2 C89 C90 67.3(3) . . . . ?
Cu P2 C89 C94 -54.2(3) . . . . ?
C80 P2 C89 C90 -64.9(3) . . . . ?
C80 P2 C89 C94 173.5(2) . . . . ?
C83 P2 C89 C90 -173.1(2) . . . . ?
C83 P2 C89 C94 65.4(3) . . . . ?
P2 C89 C90 C91 -178.6(3) . . . . ?
C94 C89 C90 C91 -57.0(4) . . . . ?
C89 C90 C91 C92 57.4(4) . . . . ?
C90 C91 C92 C93 -56.8(5) . . . . ?
C91 C92 C93 C94 56.5(4) . . . . ?
C92 C93 C94 C89 -56.9(4) . . . . ?
P2 C89 C94 C93 178.5(3) . . . . ?
C90 C89 C94 C93 56.6(4) . . . . ?
C99 O C97 C98 -179.8(10) . . . . ?
C97 O C99 C100 -175.4(10) . . . . ?

_refine_diff_density_max         1.693
_refine_diff_density_min         -1.320
_refine_diff_density_rms         0.094

_shelxl_version_number           2013-2

_database_code_depnum_ccdc_archive 'CCDC 987386'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_ljh160

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C76 H90 B2 Cu N4 O P2 +,F6 P -'
_chemical_formula_sum            'C76 H90 B2 Cu F6 N4 O P3'
_chemical_formula_weight         1367.58

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'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 '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                   10.7978(6)
_cell_length_b                   12.4349(7)
_cell_length_c                   28.2720(15)
_cell_angle_alpha                80.643(4)
_cell_angle_beta                 86.405(4)
_cell_angle_gamma                72.103(5)
_cell_volume                     3564.0(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    6010
_cell_measurement_theta_min      1.58
_cell_measurement_theta_max      62.20

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.274
_exptl_crystal_F_000             1440
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    1.575
_shelx_estimated_absorpt_T_min   0.810
_shelx_estimated_absorpt_T_max   0.858
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.810
_exptl_absorpt_correction_T_max  0.860
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Enhance Ultra (Cu) X-ray Source'
_diffrn_measurement_device_type  
'Oxford Diffraction Gemini A Ultra diffractometer'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.3968
_diffrn_reflns_number            21401
_diffrn_reflns_av_unetI/netI     0.0586
_diffrn_reflns_av_R_equivalents  0.0392
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.584
_diffrn_reflns_theta_max         62.285
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measured_fraction_theta_full 0.858
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_Laue_measured_fraction_full 0.858
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_point_group_measured_fraction_full 0.858
_reflns_number_total             11052
_reflns_number_gt                7810
_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, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
;
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  SHELXL-2013
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL and local programs'

_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)+(0.0825P)²+2.3325P]
 where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11052
_refine_ls_number_parameters     1041
_refine_ls_number_restraints     2394
_refine_ls_R_factor_all          0.0909
_refine_ls_R_factor_gt           0.0617
_refine_ls_wR_factor_ref         0.1729
_refine_ls_wR_factor_gt          0.1497
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      0.976
_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
Cu Cu 0.50579(5) 0.68967(5) 0.10358(2) 0.04024(18) Uani 1 1 d . . . . .
P1 P 0.62486(9) 0.80395(9) 0.11233(3) 0.0376(2) Uani 1 1 d . . . . .
C1 C 1.0923(4) 0.5217(4) 0.38653(14) 0.0537(11) Uani 1 1 d D U . . .
C2 C 1.0618(5) 0.4517(4) 0.35812(16) 0.0637(13) Uani 1 1 d D U . . .
C3 C 0.9912(5) 0.5207(4) 0.31954(15) 0.0556(11) Uani 1 1 d D U . . .
C4 C 0.9752(4) 0.6350(3) 0.32602(13) 0.0420(9) Uani 1 1 d D U . . .
C5 C 0.9113(4) 0.7395(3) 0.29904(13) 0.0424(9) Uani 1 1 d D U . . .
C6 C 0.9073(4) 0.8441(4) 0.31179(15) 0.0523(11) Uani 1 1 d D U . . .
C7 C 0.8455(5) 0.9587(4) 0.29067(17) 0.0634(13) Uani 1 1 d D U . . .
C8 C 0.8790(6) 1.0276(4) 0.3176(2) 0.099(2) Uani 1 1 d D U . . .
C9 C 0.9599(6) 0.9567(4) 0.3547(2) 0.097(2) Uani 1 1 d D U . . .
C10 C 1.1736(5) 0.4800(4) 0.43059(16) 0.0681(14) Uani 1 1 d D U . . .
H10A H 1.1809 0.5455 0.4441 0.102 Uiso 1 1 calc R U . . .
H10B H 1.2606 0.4327 0.4223 0.102 Uiso 1 1 calc R U . . .
H10C H 1.1326 0.4344 0.4543 0.102 Uiso 1 1 calc R U . . .
C11 C 1.1038(8) 0.3235(4) 0.3694(2) 0.116(3) Uani 1 1 d D U . . .
H11A H 1.1955 0.2962 0.3798 0.139 Uiso 1 1 calc R U . . .
H11B H 1.0995 0.2915 0.3399 0.139 Uiso 1 1 calc R U . . .
C12 C 1.0210(10) 0.2794(7) 0.4080(3) 0.176(4) Uani 1 1 d D U . . .
H12A H 1.0530 0.1957 0.4141 0.264 Uiso 1 1 calc R U . . .
H12B H 0.9305 0.3039 0.3974 0.264 Uiso 1 1 calc R U . . .
H12C H 1.0256 0.3099 0.4374 0.264 Uiso 1 1 calc R U . . .
C13 C 0.9424(6) 0.4800(4) 0.27929(19) 0.0865(19) Uani 1 1 d D U . . .
H13A H 0.9679 0.3962 0.2846 0.130 Uiso 1 1 calc R U . . .
H13B H 0.9802 0.5064 0.2489 0.130 Uiso 1 1 calc R U . . .
H13C H 0.8473 0.5107 0.2781 0.130 Uiso 1 1 calc R U . . .
C14 C 0.7600(5) 1.0034(4) 0.24729(18) 0.0653(13) Uani 1 1 d D U . . .
H14A H 0.7327 1.0871 0.2422 0.098 Uiso 1 1 calc R U . . .
H14B H 0.6831 0.9767 0.2524 0.098 Uiso 1 1 calc R U . . .
H14C H 0.8087 0.9754 0.2191 0.098 Uiso 1 1 calc R U . . .
C15 C 0.8359(9) 1.1567(5) 0.3092(3) 0.151(4) Uani 1 1 d D U . . .
H15A H 0.7418 1.1851 0.3021 0.181 Uiso 1 1 calc R U . . .
H15B H 0.8489 1.1846 0.3389 0.181 Uiso 1 1 calc R U . . .
C16 C 0.9097(9) 1.2040(6) 0.2686(4) 0.167(4) Uani 1 1 d D U . . .
H16A H 0.8787 1.2877 0.2643 0.250 Uiso 1 1 calc R U . . .
H16B H 0.8959 1.1777 0.2391 0.250 Uiso 1 1 calc R U . . .
H16C H 1.0027 1.1775 0.2759 0.250 Uiso 1 1 calc R U . . .
C17 C 1.0201(7) 0.9963(5) 0.3926(3) 0.141(4) Uani 1 1 d D U . . .
H17A H 1.0717 0.9297 0.4141 0.212 Uiso 1 1 calc R U . . .
H17B H 0.9513 1.0442 0.4110 0.212 Uiso 1 1 calc R U . . .
H17C H 1.0766 1.0406 0.3773 0.212 Uiso 1 1 calc R U . . .
C18 C 1.2096(5) 0.7310(4) 0.38124(19) 0.0697(14) Uani 1 1 d D U . . .
H18A H 1.2362 0.7268 0.3476 0.105 Uiso 1 1 calc R U . . .
H18B H 1.2616 0.6625 0.4016 0.105 Uiso 1 1 calc R U . . .
H18C H 1.2231 0.7990 0.3907 0.105 Uiso 1 1 calc R U . . .
C19 C 0.9934(6) 0.7459(6) 0.44068(18) 0.101(2) Uani 1 1 d D U . . .
H19A H 0.9015 0.7500 0.4395 0.151 Uiso 1 1 calc R U . . .
H19B H 1.0002 0.8143 0.4520 0.151 Uiso 1 1 calc R U . . .
H19C H 1.0395 0.6777 0.4626 0.151 Uiso 1 1 calc R U . . .
N1 N 1.0402(3) 0.6318(3) 0.36804(11) 0.0478(8) Uani 1 1 d D U . . .
N2 N 0.9760(4) 0.8464(3) 0.35203(14) 0.0668(11) Uani 1 1 d D U . . .
B1 B 1.0579(5) 0.7391(4) 0.38749(19) 0.0629(14) Uani 1 1 d D U . . .
C20 C 0.8458(4) 0.7426(3) 0.25336(13) 0.0400(9) Uani 1 1 d D U . . .
C21 C 0.7216(4) 0.7335(4) 0.25317(15) 0.0535(11) Uani 1 1 d . U . . .
H21 H 0.6785 0.7191 0.2828 0.064 Uiso 1 1 calc R U . . .
C22 C 0.6591(4) 0.7450(4) 0.21069(15) 0.0534(11) Uani 1 1 d . U . . .
H22 H 0.5735 0.7388 0.2114 0.064 Uiso 1 1 calc R U . . .
C23 C 0.7199(4) 0.7655(3) 0.16698(13) 0.0381(8) Uani 1 1 d . U . . .
C24 C 0.8466(4) 0.7699(3) 0.16739(14) 0.0411(9) Uani 1 1 d . U . . .
H24 H 0.8916 0.7809 0.1379 0.049 Uiso 1 1 calc R U . . .
C25 C 0.9079(4) 0.7586(3) 0.20975(14) 0.0418(9) Uani 1 1 d . U . . .
H25 H 0.9947 0.7619 0.2091 0.050 Uiso 1 1 calc R U . . .
C26 C 0.7447(4) 0.8133(3) 0.06482(13) 0.0418(9) Uani 1 1 d . U . . .
C27 C 0.8247(4) 0.7129(4) 0.05008(15) 0.0479(10) Uani 1 1 d . U . . .
H27 H 0.8150 0.6414 0.0645 0.057 Uiso 1 1 calc R U . . .
C28 C 0.9175(4) 0.7167(4) 0.01486(16) 0.0562(11) Uani 1 1 d . U . . .
H28 H 0.9721 0.6474 0.0055 0.067 Uiso 1 1 calc R U . . .
C29 C 0.9328(4) 0.8191(4) -0.00704(16) 0.0599(12) Uani 1 1 d . U . . .
H29 H 0.9970 0.8207 -0.0315 0.072 Uiso 1 1 calc R U . . .
C30 C 0.8544(5) 0.9188(4) 0.00680(17) 0.0659(13) Uani 1 1 d . U . . .
H39 H 0.8644 0.9899 -0.0082 0.079 Uiso 1 1 calc R U . . .
C31 C 0.7609(4) 0.9169(4) 0.04239(16) 0.0541(11) Uani 1 1 d . U . . .
H31 H 0.7073 0.9867 0.0517 0.065 Uiso 1 1 calc R U . . .
C32 C 0.5287(4) 0.9517(3) 0.11657(13) 0.0376(8) Uani 1 1 d . U . . .
C33 C 0.4032(4) 0.9934(4) 0.09985(16) 0.0498(10) Uani 1 1 d . U . . .
H33 H 0.3671 0.9454 0.0859 0.060 Uiso 1 1 calc R U . . .
C34 C 0.3290(4) 1.1052(4) 0.10323(17) 0.0599(12) Uani 1 1 d . U . . .
H34 H 0.2426 1.1333 0.0915 0.072 Uiso 1 1 calc R U . . .
C35 C 0.3803(5) 1.1753(4) 0.12346(16) 0.0565(11) Uani 1 1 d . U . . .
H35 H 0.3293 1.2516 0.1258 0.068 Uiso 1 1 calc R U . . .
C36 C 0.5052(5) 1.1348(4) 0.14031(16) 0.0560(11) Uani 1 1 d . U . . .
H36 H 0.5406 1.1830 0.1544 0.067 Uiso 1 1 calc R U . . .
C37 C 0.5794(4) 1.0240(4) 0.13685(15) 0.0495(10) Uani 1 1 d . U . . .
H37 H 0.6660 0.9968 0.1484 0.059 Uiso 1 1 calc R U . . .
P2 P 0.33562(9) 0.65880(9) 0.14585(3) 0.0390(2) Uani 1 1 d . . . . .
C38 C 0.5273(11) 0.0702(7) 0.3645(3) 0.059(2) Uani 0.484(5) 1 d D U P A 1
C39 C 0.4726(10) 0.0886(7) 0.3188(3) 0.059(2) Uani 0.484(5) 1 d D U P A 1
C40 C 0.4516(10) 0.2026(7) 0.3002(3) 0.050(2) Uani 0.484(5) 1 d D U P A 1
C41 C 0.4954(10) 0.2513(7) 0.3353(3) 0.047(2) Uani 0.484(5) 1 d D U P A 1
C42 C 0.5005(12) 0.3608(8) 0.3368(3) 0.047(2) Uani 0.484(5) 1 d D U P A 1
C43 C 0.5407(13) 0.3972(8) 0.3752(3) 0.047(2) Uani 0.484(5) 1 d D U P A 1
C44 C 0.5534(9) 0.5044(8) 0.3816(3) 0.043(2) Uani 0.484(5) 1 d D U P A 1
C45 C 0.5957(8) 0.4890(8) 0.4278(3) 0.0463(19) Uani 0.484(5) 1 d D U P A 1
C46 C 0.6078(9) 0.3764(8) 0.4488(3) 0.047(2) Uani 0.484(5) 1 d D U P A 1
C47 C 0.5719(14) -0.0454(8) 0.3964(4) 0.086(4) Uani 0.484(5) 1 d D U P A 1
H47A H 0.6090 -0.0368 0.4258 0.128 Uiso 0.484(5) 1 calc R U P A 1
H47B H 0.6381 -0.0993 0.3793 0.128 Uiso 0.484(5) 1 calc R U P A 1
H47C H 0.4974 -0.0745 0.4046 0.128 Uiso 0.484(5) 1 calc R U P A 1
C48 C 0.4396(12) -0.0007(9) 0.2963(4) 0.081(3) Uani 0.484(5) 1 d D U P A 1
H48A H 0.5043 -0.0760 0.3060 0.097 Uiso 0.484(5) 1 calc R U P A 1
H48B H 0.4446 0.0180 0.2609 0.097 Uiso 0.484(5) 1 calc R U P A 1
C49 C 0.3052(19) -0.008(2) 0.3109(10) 0.098(7) Uani 0.484(5) 1 d D U P A 1
H49A H 0.2875 -0.0672 0.2960 0.147 Uiso 0.484(5) 1 calc R U P A 1
H49B H 0.2407 0.0661 0.3003 0.147 Uiso 0.484(5) 1 calc R U P A 1
H49C H 0.3001 -0.0264 0.3458 0.147 Uiso 0.484(5) 1 calc R U P A 1
C50 C 0.3887(12) 0.2600(10) 0.2526(3) 0.060(3) Uani 0.484(5) 1 d D U P A 1
H50A H 0.3690 0.2033 0.2364 0.090 Uiso 0.484(5) 1 calc R U P A 1
H50B H 0.4484 0.2940 0.2325 0.090 Uiso 0.484(5) 1 calc R U P A 1
H50C H 0.3080 0.3200 0.2579 0.090 Uiso 0.484(5) 1 calc R U P A 1
C51 C 0.5369(12) 0.6104(8) 0.3458(4) 0.052(3) Uani 0.484(5) 1 d D U P A 1
H51A H 0.5521 0.6701 0.3613 0.078 Uiso 0.484(5) 1 calc R U P A 1
H51B H 0.4482 0.6367 0.3334 0.078 Uiso 0.484(5) 1 calc R U P A 1
H51C H 0.5995 0.5938 0.3194 0.078 Uiso 0.484(5) 1 calc R U P A 1
C52 C 0.6343(13) 0.5696(15) 0.4526(6) 0.068(4) Uani 0.484(5) 1 d D U P A 1
H52A H 0.6281 0.5454 0.4875 0.082 Uiso 0.484(5) 1 calc R U P A 1
H52B H 0.5700 0.6461 0.4448 0.082 Uiso 0.484(5) 1 calc R U P A 1
C53 C 0.7691(11) 0.5816(13) 0.4412(4) 0.089(4) Uani 0.484(5) 1 d D U P A 1
H53A H 0.7807 0.6414 0.4576 0.133 Uiso 0.484(5) 1 calc R U P A 1
H53B H 0.7787 0.6023 0.4065 0.133 Uiso 0.484(5) 1 calc R U P A 1
H53C H 0.8348 0.5089 0.4522 0.133 Uiso 0.484(5) 1 calc R U P A 1
C54 C 0.6586(11) 0.3228(10) 0.4986(3) 0.059(3) Uani 0.484(5) 1 d D U P A 1
H54A H 0.6569 0.2434 0.5049 0.089 Uiso 0.484(5) 1 calc R U P A 1
H54B H 0.6036 0.3658 0.5223 0.089 Uiso 0.484(5) 1 calc R U P A 1
H54C H 0.7482 0.3245 0.5008 0.089 Uiso 0.484(5) 1 calc R U P A 1
C55 C 0.7217(9) 0.1075(9) 0.4401(4) 0.066(3) Uani 0.484(5) 1 d D U P A 1
H55A H 0.7223 0.0275 0.4452 0.098 Uiso 0.484(5) 1 calc R U P A 1
H55B H 0.7476 0.1262 0.4696 0.098 Uiso 0.484(5) 1 calc R U P A 1
H55C H 0.7830 0.1192 0.4141 0.098 Uiso 0.484(5) 1 calc R U P A 1
C56 C 0.4612(12) 0.1777(14) 0.4636(5) 0.058(3) Uani 0.484(5) 1 d D U P A 1
H56A H 0.3772 0.2279 0.4509 0.087 Uiso 0.484(5) 1 calc R U P A 1
H56B H 0.4773 0.1993 0.4939 0.087 Uiso 0.484(5) 1 calc R U P A 1
H56C H 0.4597 0.0983 0.4690 0.087 Uiso 0.484(5) 1 calc R U P A 1
N3 N 0.5387(8) 0.1670(6) 0.3756(2) 0.0522(19) Uani 0.484(5) 1 d D U P A 1
N4 N 0.5759(10) 0.3194(7) 0.4177(3) 0.050(2) Uani 0.484(5) 1 d D U P A 1
B2 B 0.5753(10) 0.1904(9) 0.4256(3) 0.053(2) Uani 0.484(5) 1 d D U P A 1
C38A C 0.4221(9) 0.0645(6) 0.3701(3) 0.051(2) Uani 0.516(5) 1 d D U P A 2
C39A C 0.3664(8) 0.0903(6) 0.3240(3) 0.0496(19) Uani 0.516(5) 1 d D U P A 2
C40A C 0.3712(9) 0.1975(6) 0.3045(3) 0.0456(19) Uani 0.516(5) 1 d D U P A 2
C41A C 0.4313(9) 0.2380(6) 0.3382(3) 0.046(2) Uani 0.516(5) 1 d D U P A 2
C42A C 0.4661(12) 0.3376(9) 0.3358(3) 0.046(2) Uani 0.516(5) 1 d D U P A 2
C43A C 0.5354(13) 0.3550(8) 0.3733(3) 0.051(3) Uani 0.516(5) 1 d D U P A 2
C44A C 0.5867(12) 0.4456(9) 0.3772(3) 0.061(3) Uani 0.516(5) 1 d D U P A 2
C45A C 0.6505(13) 0.4175(9) 0.4208(4) 0.079(3) Uani 0.516(5) 1 d D U P A 2
C46A C 0.6324(12) 0.3139(9) 0.4432(3) 0.070(3) Uani 0.516(5) 1 d D U P A 2
C47A C 0.4381(12) -0.0439(7) 0.4044(4) 0.075(3) Uani 0.516(5) 1 d D U P A 2
H47D H 0.4806 -0.0402 0.4334 0.112 Uiso 0.516(5) 1 calc R U P A 2
H47E H 0.4917 -0.1088 0.3893 0.112 Uiso 0.516(5) 1 calc R U P A 2
H47F H 0.3524 -0.0538 0.4129 0.112 Uiso 0.516(5) 1 calc R U P A 2
C48A C 0.3178(13) 0.0089(15) 0.3021(7) 0.062(4) Uani 0.516(5) 1 d D U P A 2
H48C H 0.2765 -0.0339 0.3275 0.075 Uiso 0.516(5) 1 calc R U P A 2
H48D H 0.2503 0.0532 0.2783 0.075 Uiso 0.516(5) 1 calc R U P A 2
C49A C 0.4234(10) -0.0744(10) 0.2780(4) 0.085(3) Uani 0.516(5) 1 d D U P A 2
H49D H 0.3861 -0.1245 0.2641 0.127 Uiso 0.516(5) 1 calc R U P A 2
H49E H 0.4889 -0.1205 0.3016 0.127 Uiso 0.516(5) 1 calc R U P A 2
H49F H 0.4642 -0.0326 0.2526 0.127 Uiso 0.516(5) 1 calc R U P A 2
C50A C 0.3185(10) 0.2576(9) 0.2562(3) 0.052(3) Uani 0.516(5) 1 d D U P A 2
H50D H 0.2836 0.2077 0.2411 0.077 Uiso 0.516(5) 1 calc R U P A 2
H50E H 0.3885 0.2762 0.2360 0.077 Uiso 0.516(5) 1 calc R U P A 2
H50F H 0.2490 0.3282 0.2600 0.077 Uiso 0.516(5) 1 calc R U P A 2
C51A C 0.5796(14) 0.5512(10) 0.3421(4) 0.073(4) Uani 0.516(5) 1 d D U P A 2
H51D H 0.6268 0.5962 0.3547 0.110 Uiso 0.516(5) 1 calc R U P A 2
H51E H 0.4883 0.5969 0.3372 0.110 Uiso 0.516(5) 1 calc R U P A 2
H51F H 0.6190 0.5298 0.3115 0.110 Uiso 0.516(5) 1 calc R U P A 2
C52A C 0.7383(13) 0.4798(10) 0.4387(4) 0.099(4) Uani 0.516(5) 1 d D U P A 2
H52C H 0.7926 0.4306 0.4656 0.119 Uiso 0.516(5) 1 calc R U P A 2
H52D H 0.7962 0.5000 0.4125 0.119 Uiso 0.516(5) 1 calc R U P A 2
C53A C 0.647(2) 0.5857(17) 0.4549(10) 0.130(8) Uani 0.516(5) 1 d D U P A 2
H53D H 0.6981 0.6285 0.4671 0.195 Uiso 0.516(5) 1 calc R U P A 2
H53E H 0.5901 0.5643 0.4805 0.195 Uiso 0.516(5) 1 calc R U P A 2
H53F H 0.5949 0.6336 0.4279 0.195 Uiso 0.516(5) 1 calc R U P A 2
C54A C 0.6853(15) 0.2525(10) 0.4915(4) 0.089(4) Uani 0.516(5) 1 d D U P A 2
H54D H 0.6608 0.1820 0.4994 0.133 Uiso 0.516(5) 1 calc R U P A 2
H54E H 0.6492 0.3019 0.5159 0.133 Uiso 0.516(5) 1 calc R U P A 2
H54F H 0.7804 0.2337 0.4908 0.133 Uiso 0.516(5) 1 calc R U P A 2
C55A C 0.6544(9) 0.0530(8) 0.4383(3) 0.067(3) Uani 0.516(5) 1 d D U P A 2
H55D H 0.6309 -0.0180 0.4465 0.101 Uiso 0.516(5) 1 calc R U P A 2
H55E H 0.6997 0.0640 0.4653 0.101 Uiso 0.516(5) 1 calc R U P A 2
H55F H 0.7116 0.0484 0.4099 0.101 Uiso 0.516(5) 1 calc R U P A 2
C56A C 0.4109(12) 0.1749(13) 0.4680(4) 0.061(3) Uani 0.516(5) 1 d D U P A 2
H56D H 0.3368 0.2414 0.4571 0.091 Uiso 0.516(5) 1 calc R U P A 2
H56E H 0.4449 0.1861 0.4976 0.091 Uiso 0.516(5) 1 calc R U P A 2
H56F H 0.3824 0.1062 0.4742 0.091 Uiso 0.516(5) 1 calc R U P A 2
N3A N 0.4612(7) 0.1519(5) 0.3787(2) 0.0464(17) Uani 0.516(5) 1 d D U P A 2
N4A N 0.5646(10) 0.2739(8) 0.4154(3) 0.055(2) Uani 0.516(5) 1 d D U P A 2
B2A B 0.5237(10) 0.1599(8) 0.4271(3) 0.056(2) Uani 0.516(5) 1 d D U P A 2
C57 C 0.4497(5) 0.4338(4) 0.29156(15) 0.0587(12) Uani 1 1 d D U . . .
C58 C 0.5348(5) 0.4277(5) 0.25300(16) 0.0737(15) Uani 1 1 d . U . . .
H58 H 0.6179 0.3718 0.2556 0.088 Uiso 1 1 calc R U . . .
C59 C 0.5008(4) 0.5018(4) 0.21063(15) 0.0607(12) Uani 1 1 d . U . . .
H59 H 0.5609 0.4968 0.1845 0.073 Uiso 1 1 calc R U . . .
C60 C 0.3787(4) 0.5841(3) 0.20591(13) 0.0418(9) Uani 1 1 d . U . . .
C61 C 0.2951(4) 0.5929(3) 0.24556(14) 0.0445(9) Uani 1 1 d . U . . .
H61 H 0.2130 0.6503 0.2434 0.053 Uiso 1 1 calc R U . . .
C62 C 0.3302(4) 0.5191(4) 0.28804(14) 0.0487(10) Uani 1 1 d . U . . .
H62 H 0.2726 0.5265 0.3149 0.058 Uiso 1 1 calc R U . . .
C63 C 0.2415(4) 0.5771(3) 0.12429(13) 0.0413(9) Uani 1 1 d . U . . .
C64 C 0.1535(4) 0.5360(4) 0.15303(16) 0.0538(11) Uani 1 1 d . U . . .
H64 H 0.1406 0.5500 0.1853 0.065 Uiso 1 1 calc R U . . .
C65 C 0.0835(5) 0.4749(4) 0.13581(16) 0.0586(12) Uani 1 1 d . U . . .
H65 H 0.0235 0.4465 0.1562 0.070 Uiso 1 1 calc R U . . .
C66 C 0.1009(4) 0.4552(4) 0.08903(16) 0.0535(11) Uani 1 1 d . U . . .
H66 H 0.0524 0.4137 0.0770 0.064 Uiso 1 1 calc R U . . .
C67 C 0.1878(4) 0.4952(4) 0.05987(16) 0.0573(11) Uani 1 1 d . U . . .
H67 H 0.1994 0.4816 0.0275 0.069 Uiso 1 1 calc R U . . .
C68 C 0.2597(4) 0.5558(4) 0.07734(15) 0.0521(11) Uani 1 1 d . U . . .
H68 H 0.3210 0.5825 0.0571 0.063 Uiso 1 1 calc R U . . .
C69 C 0.2153(4) 0.7952(3) 0.15207(14) 0.0410(9) Uani 1 1 d . U . . .
C70 C 0.1207(4) 0.8469(4) 0.11703(15) 0.0456(9) Uani 1 1 d . U . . .
H70 H 0.1144 0.8073 0.0917 0.055 Uiso 1 1 calc R U . . .
C71 C 0.0361(4) 0.9552(4) 0.11896(17) 0.0554(11) Uani 1 1 d . U . . .
H71 H -0.0280 0.9893 0.0950 0.067 Uiso 1 1 calc R U . . .
C72 C 0.0440(5) 1.0138(4) 0.15532(19) 0.0634(12) Uani 1 1 d . U . . .
H72 H -0.0144 1.0882 0.1565 0.076 Uiso 1 1 calc R U . . .
C73 C 0.1369(5) 0.9644(4) 0.18987(19) 0.0642(12) Uani 1 1 d . U . . .
H73 H 0.1419 1.0044 0.2152 0.077 Uiso 1 1 calc R U . . .
C74 C 0.2232(4) 0.8567(4) 0.18806(16) 0.0526(11) Uani 1 1 d . U . . .
H74 H 0.2886 0.8244 0.2117 0.063 Uiso 1 1 calc R U . . .
O5 O 0.5484(3) 0.6175(3) 0.04148(10) 0.0527(7) Uani 1 1 d . . . . .
H5 H 0.598(5) 0.545(5) 0.043(2) 0.087(19) Uiso 1 1 d . . . . .
C75 C 0.5348(6) 0.6782(5) -0.00546(16) 0.0725(14) Uani 1 1 d . U . . .
H75A H 0.5129 0.6323 -0.0273 0.087 Uiso 1 1 calc R U . . .
H75B H 0.6183 0.6917 -0.0166 0.087 Uiso 1 1 calc R U . . .
C76 C 0.4326(6) 0.7879(4) -0.00706(18) 0.0794(16) Uani 1 1 d . U . . .
H76A H 0.4245 0.8288 -0.0400 0.119 Uiso 1 1 calc R U . . .
H76B H 0.4551 0.8338 0.0141 0.119 Uiso 1 1 calc R U . . .
H76C H 0.3497 0.7744 0.0036 0.119 Uiso 1 1 calc R U . . .
P3 P 0.75714(11) 0.34273(9) 0.10735(4) 0.0496(3) Uani 1 1 d . . . . .
F1 F 0.7745(4) 0.4000(3) 0.05403(11) 0.1202(14) Uani 1 1 d . . . . .
F2 F 0.7708(3) 0.2249(2) 0.09032(11) 0.0764(8) Uani 1 1 d . . . . .
F3 F 0.7379(3) 0.2895(3) 0.16054(10) 0.0858(9) Uani 1 1 d . . . . .
F4 F 0.7419(3) 0.4640(2) 0.12335(11) 0.0757(8) Uani 1 1 d . . . . .
F5 F 0.9084(3) 0.3046(3) 0.11442(14) 0.0985(11) Uani 1 1 d . . . . .
F6 F 0.6051(3) 0.3821(3) 0.10064(13) 0.0901(10) 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
Cu P1 2.2384(11) . ?
Cu P2 2.2273(11) . ?
Cu O5 2.063(3) . ?
P1 C23 1.824(4) . ?
P1 C26 1.821(4) . ?
P1 C32 1.831(4) . ?
C1 C2 1.395(6) . ?
C1 C10 1.496(5) . ?
C1 N1 1.341(5) . ?
C2 C3 1.380(5) . ?
C2 C11 1.503(6) . ?
C3 C4 1.420(5) . ?
C3 C13 1.502(6) . ?
C4 C5 1.392(5) . ?
C4 N1 1.406(4) . ?
C5 C6 1.393(5) . ?
C5 C20 1.501(5) . ?
C6 C7 1.421(6) . ?
C6 N2 1.406(5) . ?
C7 C8 1.372(6) . ?
C7 C14 1.506(6) . ?
C8 C9 1.409(7) . ?
C8 C15 1.510(7) . ?
C9 C17 1.505(6) . ?
C9 N2 1.343(6) . ?
C10 H10A 0.980 . ?
C10 H10B 0.980 . ?
C10 H10C 0.980 . ?
C11 H11A 0.990 . ?
C11 H11B 0.990 . ?
C11 C12 1.508(9) . ?
C12 H12A 0.980 . ?
C12 H12B 0.980 . ?
C12 H12C 0.980 . ?
C13 H13A 0.980 . ?
C13 H13B 0.980 . ?
C13 H13C 0.980 . ?
C14 H14A 0.980 . ?
C14 H14B 0.980 . ?
C14 H14C 0.980 . ?
C15 H15A 0.990 . ?
C15 H15B 0.990 . ?
C15 C16 1.502(11) . ?
C16 H16A 0.980 . ?
C16 H16B 0.980 . ?
C16 H16C 0.980 . ?
C17 H17A 0.980 . ?
C17 H17B 0.980 . ?
C17 H17C 0.980 . ?
C18 H18A 0.980 . ?
C18 H18B 0.980 . ?
C18 H18C 0.980 . ?
C18 B1 1.610(7) . ?
C19 H19A 0.980 . ?
C19 H19B 0.980 . ?
C19 H19C 0.980 . ?
C19 B1 1.621(7) . ?
N1 B1 1.589(6) . ?
N2 B1 1.587(6) . ?
C20 C21 1.380(5) . ?
C20 C25 1.381(5) . ?
C21 H21 0.950 . ?
C21 C22 1.380(6) . ?
C22 H22 0.950 . ?
C22 C23 1.386(5) . ?
C23 C24 1.387(5) . ?
C24 H24 0.950 . ?
C24 C25 1.371(5) . ?
C25 H25 0.950 . ?
C26 C27 1.393(6) . ?
C26 C31 1.397(6) . ?
C27 H27 0.950 . ?
C27 C28 1.374(6) . ?
C28 H28 0.950 . ?
C28 C29 1.375(7) . ?
C29 H29 0.950 . ?
C29 C30 1.371(7) . ?
C30 H39 0.950 . ?
C30 C31 1.383(6) . ?
C31 H31 0.950 . ?
C32 C33 1.378(5) . ?
C32 C37 1.395(5) . ?
C33 H33 0.950 . ?
C33 C34 1.391(6) . ?
C34 H34 0.950 . ?
C34 C35 1.376(6) . ?
C35 H35 0.950 . ?
C35 C36 1.373(6) . ?
C36 H36 0.950 . ?
C36 C37 1.379(6) . ?
C37 H37 0.950 . ?
P2 C60 1.812(4) . ?
P2 C63 1.830(4) . ?
P2 C69 1.819(4) . ?
C38 C39 1.410(10) . ?
C38 C47 1.524(10) . ?
C38 N3 1.335(9) . ?
C39 C40 1.382(9) . ?
C39 C48 1.505(11) . ?
C40 C41 1.416(10) . ?
C40 C50 1.513(10) . ?
C41 C42 1.387(10) . ?
C41 N3 1.412(9) . ?
C42 C43 1.384(10) . ?
C42 C57 1.471(9) . ?
C43 C44 1.422(10) . ?
C43 N4 1.406(9) . ?
C44 C45 1.374(9) . ?
C44 C51 1.495(10) . ?
C45 C46 1.398(10) . ?
C45 C52 1.481(12) . ?
C46 C54 1.514(9) . ?
C46 N4 1.335(10) . ?
C47 H47A 0.980 . ?
C47 H47B 0.980 . ?
C47 H47C 0.980 . ?
C48 H48A 0.990 . ?
C48 H48B 0.990 . ?
C48 C49 1.508(13) . ?
C49 H49A 0.980 . ?
C49 H49B 0.980 . ?
C49 H49C 0.980 . ?
C50 H50A 0.980 . ?
C50 H50B 0.980 . ?
C50 H50C 0.980 . ?
C51 H51A 0.980 . ?
C51 H51B 0.980 . ?
C51 H51C 0.980 . ?
C52 H52A 0.990 . ?
C52 H52B 0.990 . ?
C52 C53 1.517(12) . ?
C53 H53A 0.980 . ?
C53 H53B 0.980 . ?
C53 H53C 0.980 . ?
C54 H54A 0.980 . ?
C54 H54B 0.980 . ?
C54 H54C 0.980 . ?
C55 H55A 0.980 . ?
C55 H55B 0.980 . ?
C55 H55C 0.980 . ?
C55 B2 1.634(11) . ?
C56 H56A 0.980 . ?
C56 H56B 0.980 . ?
C56 H56C 0.980 . ?
C56 B2 1.610(11) . ?
N3 B2 1.586(9) . ?
N4 B2 1.586(10) . ?
C38A C39A 1.419(9) . ?
C38A C47A 1.496(9) . ?
C38A N3A 1.342(9) . ?
C39A C40A 1.372(9) . ?
C39A C48A 1.501(12) . ?
C40A C41A 1.421(9) . ?
C40A C50A 1.499(9) . ?
C41A C42A 1.391(9) . ?
C41A N3A 1.414(8) . ?
C42A C43A 1.417(9) . ?
C42A C57 1.561(9) . ?
C43A C44A 1.421(10) . ?
C43A N4A 1.410(9) . ?
C44A C45A 1.390(10) . ?
C44A C51A 1.496(10) . ?
C45A C46A 1.406(10) . ?
C45A C52A 1.547(11) . ?
C46A C54A 1.505(10) . ?
C46A N4A 1.351(9) . ?
C47A H47D 0.980 . ?
C47A H47E 0.980 . ?
C47A H47F 0.980 . ?
C48A H48C 0.990 . ?
C48A H48D 0.990 . ?
C48A C49A 1.498(13) . ?
C49A H49D 0.980 . ?
C49A H49E 0.980 . ?
C49A H49F 0.980 . ?
C50A H50D 0.980 . ?
C50A H50E 0.980 . ?
C50A H50F 0.980 . ?
C51A H51D 0.980 . ?
C51A H51E 0.980 . ?
C51A H51F 0.980 . ?
C52A H52C 0.990 . ?
C52A H52D 0.990 . ?
C52A C53A 1.502(14) . ?
C53A H53D 0.980 . ?
C53A H53E 0.980 . ?
C53A H53F 0.980 . ?
C54A H54D 0.980 . ?
C54A H54E 0.980 . ?
C54A H54F 0.980 . ?
C55A H55D 0.980 . ?
C55A H55E 0.980 . ?
C55A H55F 0.980 . ?
C55A B2A 1.620(10) . ?
C56A H56D 0.980 . ?
C56A H56E 0.980 . ?
C56A H56F 0.980 . ?
C56A B2A 1.615(11) . ?
N3A B2A 1.593(9) . ?
N4A B2A 1.591(10) . ?
C57 C58 1.377(6) . ?
C57 C62 1.392(6) . ?
C58 H58 0.950 . ?
C58 C59 1.381(6) . ?
C59 H59 0.950 . ?
C59 C60 1.397(6) . ?
C60 C61 1.391(5) . ?
C61 H61 0.950 . ?
C61 C62 1.383(5) . ?
C62 H62 0.950 . ?
C63 C64 1.375(6) . ?
C63 C68 1.386(6) . ?
C64 H64 0.950 . ?
C64 C65 1.381(6) . ?
C65 H65 0.950 . ?
C65 C66 1.375(6) . ?
C66 H66 0.950 . ?
C66 C67 1.365(6) . ?
C67 H67 0.950 . ?
C67 C68 1.394(6) . ?
C68 H68 0.950 . ?
C69 C70 1.398(5) . ?
C69 C74 1.390(6) . ?
C70 H70 0.950 . ?
C70 C71 1.383(6) . ?
C71 H71 0.950 . ?
C71 C72 1.374(7) . ?
C72 H72 0.950 . ?
C72 C73 1.374(7) . ?
C73 H73 0.950 . ?
C73 C74 1.383(6) . ?
C74 H74 0.950 . ?
O5 H5 0.89(6) . ?
O5 C75 1.409(5) . ?
C75 H75A 0.990 . ?
C75 H75B 0.990 . ?
C75 C76 1.463(7) . ?
C76 H76A 0.980 . ?
C76 H76B 0.980 . ?
C76 H76C 0.980 . ?
P3 F1 1.585(3) . ?
P3 F2 1.578(3) . ?
P3 F3 1.570(3) . ?
P3 F4 1.602(3) . ?
P3 F5 1.571(3) . ?
P3 F6 1.576(3) . ?

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
P1 Cu P2 130.49(4) . . ?
P1 Cu O5 113.61(9) . . ?
P2 Cu O5 115.43(9) . . ?
Cu P1 C23 115.54(12) . . ?
Cu P1 C26 114.87(13) . . ?
Cu P1 C32 114.12(12) . . ?
C23 P1 C26 103.64(17) . . ?
C23 P1 C32 101.53(17) . . ?
C26 P1 C32 105.62(18) . . ?
C2 C1 C10 125.1(4) . . ?
C2 C1 N1 110.0(3) . . ?
C10 C1 N1 124.9(4) . . ?
C1 C2 C3 108.2(4) . . ?
C1 C2 C11 123.5(4) . . ?
C3 C2 C11 128.3(4) . . ?
C2 C3 C4 106.2(3) . . ?
C2 C3 C13 125.8(4) . . ?
C4 C3 C13 128.0(4) . . ?
C3 C4 C5 131.9(3) . . ?
C3 C4 N1 108.0(3) . . ?
C5 C4 N1 120.1(3) . . ?
C4 C5 C6 122.9(3) . . ?
C4 C5 C20 120.0(3) . . ?
C6 C5 C20 117.1(3) . . ?
C5 C6 C7 132.0(4) . . ?
C5 C6 N2 119.6(4) . . ?
C7 C6 N2 108.4(3) . . ?
C6 C7 C8 106.6(4) . . ?
C6 C7 C14 129.8(4) . . ?
C8 C7 C14 123.7(4) . . ?
C7 C8 C9 107.9(4) . . ?
C7 C8 C15 126.1(5) . . ?
C9 C8 C15 125.9(5) . . ?
C8 C9 C17 126.0(5) . . ?
C8 C9 N2 110.1(4) . . ?
C17 C9 N2 123.9(5) . . ?
C1 C10 H10A 109.5 . . ?
C1 C10 H10B 109.5 . . ?
C1 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C2 C11 H11A 109.0 . . ?
C2 C11 H11B 109.0 . . ?
C2 C11 C12 112.8(7) . . ?
H11A C11 H11B 107.8 . . ?
H11A C11 C12 109.0 . . ?
H11B C11 C12 109.0 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C3 C13 H13A 109.5 . . ?
C3 C13 H13B 109.5 . . ?
C3 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C7 C14 H14A 109.5 . . ?
C7 C14 H14B 109.5 . . ?
C7 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C8 C15 H15A 109.2 . . ?
C8 C15 H15B 109.2 . . ?
C8 C15 C16 112.1(7) . . ?
H15A C15 H15B 107.9 . . ?
H15A C15 C16 109.2 . . ?
H15B C15 C16 109.2 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C9 C17 H17A 109.5 . . ?
C9 C17 H17B 109.5 . . ?
C9 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18A C18 B1 109.5 . . ?
H18B C18 H18C 109.5 . . ?
H18B C18 B1 109.5 . . ?
H18C C18 B1 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19A C19 B1 109.5 . . ?
H19B C19 H19C 109.5 . . ?
H19B C19 B1 109.5 . . ?
H19C C19 B1 109.5 . . ?
C1 N1 C4 107.5(3) . . ?
C1 N1 B1 126.4(3) . . ?
C4 N1 B1 126.0(3) . . ?
C6 N2 C9 107.0(4) . . ?
C6 N2 B1 126.6(3) . . ?
C9 N2 B1 126.4(4) . . ?
C18 B1 C19 117.8(4) . . ?
C18 B1 N1 107.2(4) . . ?
C18 B1 N2 108.7(4) . . ?
C19 B1 N1 109.4(4) . . ?
C19 B1 N2 108.5(4) . . ?
N1 B1 N2 104.6(3) . . ?
C5 C20 C21 121.8(3) . . ?
C5 C20 C25 120.2(3) . . ?
C21 C20 C25 118.0(3) . . ?
C20 C21 H21 119.5 . . ?
C20 C21 C22 121.1(4) . . ?
H21 C21 C22 119.5 . . ?
C21 C22 H22 119.6 . . ?
C21 C22 C23 120.7(4) . . ?
H22 C22 C23 119.6 . . ?
P1 C23 C22 119.1(3) . . ?
P1 C23 C24 122.5(3) . . ?
C22 C23 C24 117.9(3) . . ?
C23 C24 H24 119.5 . . ?
C23 C24 C25 120.9(4) . . ?
H24 C24 C25 119.5 . . ?
C20 C25 C24 121.3(3) . . ?
C20 C25 H25 119.4 . . ?
C24 C25 H25 119.4 . . ?
P1 C26 C27 118.9(3) . . ?
P1 C26 C31 123.1(3) . . ?
C27 C26 C31 118.1(4) . . ?
C26 C27 H27 119.8 . . ?
C26 C27 C28 120.4(4) . . ?
H27 C27 C28 119.8 . . ?
C27 C28 H28 119.4 . . ?
C27 C28 C29 121.1(4) . . ?
H28 C28 C29 119.4 . . ?
C28 C29 H29 120.4 . . ?
C28 C29 C30 119.3(4) . . ?
H29 C29 C30 120.4 . . ?
C29 C30 H39 119.7 . . ?
C29 C30 C31 120.6(5) . . ?
H39 C30 C31 119.7 . . ?
C26 C31 C30 120.6(4) . . ?
C26 C31 H31 119.7 . . ?
C30 C31 H31 119.7 . . ?
P1 C32 C33 120.0(3) . . ?
P1 C32 C37 121.4(3) . . ?
C33 C32 C37 118.6(4) . . ?
C32 C33 H33 119.8 . . ?
C32 C33 C34 120.5(4) . . ?
H33 C33 C34 119.8 . . ?
C33 C34 H34 119.9 . . ?
C33 C34 C35 120.2(4) . . ?
H34 C34 C35 119.9 . . ?
C34 C35 H35 120.1 . . ?
C34 C35 C36 119.9(4) . . ?
H35 C35 C36 120.1 . . ?
C35 C36 H36 119.9 . . ?
C35 C36 C37 120.1(4) . . ?
H36 C36 C37 119.9 . . ?
C32 C37 C36 120.7(4) . . ?
C32 C37 H37 119.6 . . ?
C36 C37 H37 119.6 . . ?
Cu P2 C60 112.63(13) . . ?
Cu P2 C63 120.30(13) . . ?
Cu P2 C69 109.36(12) . . ?
C60 P2 C63 102.79(18) . . ?
C60 P2 C69 106.93(18) . . ?
C63 P2 C69 103.77(18) . . ?
C39 C38 C47 124.7(8) . . ?
C39 C38 N3 111.0(7) . . ?
C47 C38 N3 124.2(8) . . ?
C38 C39 C40 107.5(7) . . ?
C38 C39 C48 125.0(8) . . ?
C40 C39 C48 127.5(8) . . ?
C39 C40 C41 106.1(7) . . ?
C39 C40 C50 124.9(8) . . ?
C41 C40 C50 129.0(8) . . ?
C40 C41 C42 132.6(7) . . ?
C40 C41 N3 109.2(7) . . ?
C42 C41 N3 118.2(7) . . ?
C41 C42 C43 125.8(8) . . ?
C41 C42 C57 108.8(7) . . ?
C43 C42 C57 125.3(7) . . ?
C42 C43 C44 132.1(7) . . ?
C42 C43 N4 118.6(8) . . ?
C44 C43 N4 109.2(7) . . ?
C43 C44 C45 105.3(7) . . ?
C43 C44 C51 129.1(8) . . ?
C45 C44 C51 125.5(8) . . ?
C44 C45 C46 108.6(7) . . ?
C44 C45 C52 128.7(10) . . ?
C46 C45 C52 122.5(10) . . ?
C45 C46 C54 125.3(8) . . ?
C45 C46 N4 110.5(7) . . ?
C54 C46 N4 124.0(8) . . ?
C38 C47 H47A 109.5 . . ?
C38 C47 H47B 109.5 . . ?
C38 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C39 C48 H48A 109.3 . . ?
C39 C48 H48B 109.3 . . ?
C39 C48 C49 111.7(11) . . ?
H48A C48 H48B 107.9 . . ?
H48A C48 C49 109.3 . . ?
H48B C48 C49 109.3 . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C40 C50 H50A 109.5 . . ?
C40 C50 H50B 109.5 . . ?
C40 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C44 C51 H51A 109.5 . . ?
C44 C51 H51B 109.5 . . ?
C44 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C45 C52 H52A 108.1 . . ?
C45 C52 H52B 108.1 . . ?
C45 C52 C53 117.0(10) . . ?
H52A C52 H52B 107.3 . . ?
H52A C52 C53 108.1 . . ?
H52B C52 C53 108.1 . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C46 C54 H54A 109.5 . . ?
C46 C54 H54B 109.5 . . ?
C46 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55A C55 B2 109.5 . . ?
H55B C55 H55C 109.5 . . ?
H55B C55 B2 109.5 . . ?
H55C C55 B2 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56A C56 B2 109.5 . . ?
H56B C56 H56C 109.5 . . ?
H56B C56 B2 109.5 . . ?
H56C C56 B2 109.5 . . ?
C38 N3 C41 106.2(6) . . ?
C38 N3 B2 128.3(7) . . ?
C41 N3 B2 125.1(7) . . ?
C43 N4 C46 106.4(7) . . ?
C43 N4 B2 125.3(7) . . ?
C46 N4 B2 128.3(7) . . ?
C55 B2 C56 115.8(8) . . ?
C55 B2 N3 109.2(7) . . ?
C55 B2 N4 108.8(7) . . ?
C56 B2 N3 108.0(8) . . ?
C56 B2 N4 108.4(8) . . ?
N3 B2 N4 106.2(7) . . ?
C39A C38A C47A 126.1(7) . . ?
C39A C38A N3A 109.7(6) . . ?
C47A C38A N3A 124.2(7) . . ?
C38A C39A C40A 107.4(6) . . ?
C38A C39A C48A 123.7(10) . . ?
C40A C39A C48A 128.9(10) . . ?
C39A C40A C41A 107.8(6) . . ?
C39A C40A C50A 124.0(7) . . ?
C41A C40A C50A 128.2(7) . . ?
C40A C41A C42A 131.6(7) . . ?
C40A C41A N3A 107.2(6) . . ?
C42A C41A N3A 121.1(7) . . ?
C41A C42A C43A 121.1(7) . . ?
C41A C42A C57 126.1(6) . . ?
C43A C42A C57 112.5(6) . . ?
C42A C43A C44A 130.6(7) . . ?
C42A C43A N4A 120.5(7) . . ?
C44A C43A N4A 109.0(7) . . ?
C43A C44A C45A 106.7(7) . . ?
C43A C44A C51A 128.9(8) . . ?
C45A C44A C51A 124.4(9) . . ?
C44A C45A C46A 106.8(7) . . ?
C44A C45A C52A 126.9(8) . . ?
C46A C45A C52A 126.0(8) . . ?
C45A C46A C54A 124.5(8) . . ?
C45A C46A N4A 111.6(7) . . ?
C54A C46A N4A 123.9(8) . . ?
C38A C47A H47D 109.5 . . ?
C38A C47A H47E 109.5 . . ?
C38A C47A H47F 109.5 . . ?
H47D C47A H47E 109.5 . . ?
H47D C47A H47F 109.5 . . ?
H47E C47A H47F 109.5 . . ?
C39A C48A H48C 109.0 . . ?
C39A C48A H48D 109.0 . . ?
C39A C48A C49A 113.0(9) . . ?
H48C C48A H48D 107.8 . . ?
H48C C48A C49A 109.0 . . ?
H48D C48A C49A 109.0 . . ?
C48A C49A H49D 109.5 . . ?
C48A C49A H49E 109.5 . . ?
C48A C49A H49F 109.5 . . ?
H49D C49A H49E 109.5 . . ?
H49D C49A H49F 109.5 . . ?
H49E C49A H49F 109.5 . . ?
C40A C50A H50D 109.5 . . ?
C40A C50A H50E 109.5 . . ?
C40A C50A H50F 109.5 . . ?
H50D C50A H50E 109.5 . . ?
H50D C50A H50F 109.5 . . ?
H50E C50A H50F 109.5 . . ?
C44A C51A H51D 109.5 . . ?
C44A C51A H51E 109.5 . . ?
C44A C51A H51F 109.5 . . ?
H51D C51A H51E 109.5 . . ?
H51D C51A H51F 109.5 . . ?
H51E C51A H51F 109.5 . . ?
C45A C52A H52C 110.6 . . ?
C45A C52A H52D 110.6 . . ?
C45A C52A C53A 105.9(12) . . ?
H52C C52A H52D 108.7 . . ?
H52C C52A C53A 110.6 . . ?
H52D C52A C53A 110.6 . . ?
C52A C53A H53D 109.5 . . ?
C52A C53A H53E 109.5 . . ?
C52A C53A H53F 109.5 . . ?
H53D C53A H53E 109.5 . . ?
H53D C53A H53F 109.5 . . ?
H53E C53A H53F 109.5 . . ?
C46A C54A H54D 109.5 . . ?
C46A C54A H54E 109.5 . . ?
C46A C54A H54F 109.5 . . ?
H54D C54A H54E 109.5 . . ?
H54D C54A H54F 109.5 . . ?
H54E C54A H54F 109.5 . . ?
H55D C55A H55E 109.5 . . ?
H55D C55A H55F 109.5 . . ?
H55D C55A B2A 109.5 . . ?
H55E C55A H55F 109.5 . . ?
H55E C55A B2A 109.5 . . ?
H55F C55A B2A 109.5 . . ?
H56D C56A H56E 109.5 . . ?
H56D C56A H56F 109.5 . . ?
H56D C56A B2A 109.5 . . ?
H56E C56A H56F 109.5 . . ?
H56E C56A B2A 109.5 . . ?
H56F C56A B2A 109.5 . . ?
C38A N3A C41A 107.9(6) . . ?
C38A N3A B2A 126.0(6) . . ?
C41A N3A B2A 126.0(6) . . ?
C43A N4A C46A 105.9(7) . . ?
C43A N4A B2A 126.4(6) . . ?
C46A N4A B2A 127.7(7) . . ?
C55A B2A C56A 116.9(8) . . ?
C55A B2A N3A 109.6(7) . . ?
C55A B2A N4A 108.3(7) . . ?
C56A B2A N3A 107.8(7) . . ?
C56A B2A N4A 109.3(8) . . ?
N3A B2A N4A 104.3(6) . . ?
C42 C57 C58 116.6(6) . . ?
C42 C57 C62 123.5(6) . . ?
C42A C57 C58 123.7(6) . . ?
C42A C57 C62 116.1(6) . . ?
C58 C57 C62 119.1(4) . . ?
C57 C58 H58 119.6 . . ?
C57 C58 C59 120.8(4) . . ?
H58 C58 C59 119.6 . . ?
C58 C59 H59 119.7 . . ?
C58 C59 C60 120.6(4) . . ?
H59 C59 C60 119.7 . . ?
P2 C60 C59 116.0(3) . . ?
P2 C60 C61 125.2(3) . . ?
C59 C60 C61 118.4(4) . . ?
C60 C61 H61 119.6 . . ?
C60 C61 C62 120.7(4) . . ?
H61 C61 C62 119.6 . . ?
C57 C62 C61 120.3(4) . . ?
C57 C62 H62 119.8 . . ?
C61 C62 H62 119.8 . . ?
P2 C63 C64 122.4(3) . . ?
P2 C63 C68 118.8(3) . . ?
C64 C63 C68 118.8(4) . . ?
C63 C64 H64 119.4 . . ?
C63 C64 C65 121.2(4) . . ?
H64 C64 C65 119.4 . . ?
C64 C65 H65 120.2 . . ?
C64 C65 C66 119.7(4) . . ?
H65 C65 C66 120.2 . . ?
C65 C66 H66 119.9 . . ?
C65 C66 C67 120.2(4) . . ?
H66 C66 C67 119.9 . . ?
C66 C67 H67 119.9 . . ?
C66 C67 C68 120.3(4) . . ?
H67 C67 C68 119.9 . . ?
C63 C68 C67 119.9(4) . . ?
C63 C68 H68 120.0 . . ?
C67 C68 H68 120.0 . . ?
P2 C69 C70 119.9(3) . . ?
P2 C69 C74 121.6(3) . . ?
C70 C69 C74 118.1(4) . . ?
C69 C70 H70 119.7 . . ?
C69 C70 C71 120.6(4) . . ?
H70 C70 C71 119.7 . . ?
C70 C71 H71 119.8 . . ?
C70 C71 C72 120.5(4) . . ?
H71 C71 C72 119.8 . . ?
C71 C72 H72 120.2 . . ?
C71 C72 C73 119.6(5) . . ?
H72 C72 C73 120.2 . . ?
C72 C73 H73 119.7 . . ?
C72 C73 C74 120.6(5) . . ?
H73 C73 C74 119.7 . . ?
C69 C74 C73 120.7(4) . . ?
C69 C74 H74 119.7 . . ?
C73 C74 H74 119.7 . . ?
Cu O5 H5 120(4) . . ?
Cu O5 C75 125.5(3) . . ?
H5 O5 C75 113(4) . . ?
O5 C75 H75A 109.5 . . ?
O5 C75 H75B 109.5 . . ?
O5 C75 C76 110.6(4) . . ?
H75A C75 H75B 108.1 . . ?
H75A C75 C76 109.5 . . ?
H75B C75 C76 109.5 . . ?
C75 C76 H76A 109.5 . . ?
C75 C76 H76B 109.5 . . ?
C75 C76 H76C 109.5 . . ?
H76A C76 H76B 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
F1 P3 F2 91.34(18) . . ?
F1 P3 F3 178.3(2) . . ?
F1 P3 F4 87.37(18) . . ?
F1 P3 F5 90.4(2) . . ?
F1 P3 F6 89.8(2) . . ?
F2 P3 F3 90.17(17) . . ?
F2 P3 F4 178.55(18) . . ?
F2 P3 F5 89.47(17) . . ?
F2 P3 F6 91.17(17) . . ?
F3 P3 F4 91.11(17) . . ?
F3 P3 F5 90.31(19) . . ?
F3 P3 F6 89.48(19) . . ?
F4 P3 F5 91.20(17) . . ?
F4 P3 F6 88.17(17) . . ?
F5 P3 F6 179.3(2) . . ?

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
C10 C1 C2 C3 -176.9(5) . . . . ?
C10 C1 C2 C11 2.2(9) . . . . ?
N1 C1 C2 C3 1.9(6) . . . . ?
N1 C1 C2 C11 -179.0(5) . . . . ?
C1 C2 C3 C4 -2.0(6) . . . . ?
C1 C2 C3 C13 177.9(5) . . . . ?
C11 C2 C3 C4 178.9(6) . . . . ?
C11 C2 C3 C13 -1.2(10) . . . . ?
C2 C3 C4 C5 -178.9(5) . . . . ?
C2 C3 C4 N1 1.5(5) . . . . ?
C13 C3 C4 C5 1.1(8) . . . . ?
C13 C3 C4 N1 -178.5(5) . . . . ?
C3 C4 C5 C6 -179.9(4) . . . . ?
C3 C4 C5 C20 -1.5(7) . . . . ?
N1 C4 C5 C6 -0.4(6) . . . . ?
N1 C4 C5 C20 178.0(3) . . . . ?
C4 C5 C6 C7 -177.8(5) . . . . ?
C4 C5 C6 N2 3.7(7) . . . . ?
C20 C5 C6 C7 3.8(7) . . . . ?
C20 C5 C6 N2 -174.7(4) . . . . ?
C5 C6 C7 C8 -177.7(5) . . . . ?
C5 C6 C7 C14 1.7(9) . . . . ?
N2 C6 C7 C8 0.9(6) . . . . ?
N2 C6 C7 C14 -179.6(5) . . . . ?
C6 C7 C8 C9 -0.1(8) . . . . ?
C6 C7 C8 C15 -179.5(8) . . . . ?
C14 C7 C8 C9 -179.6(6) . . . . ?
C14 C7 C8 C15 1.0(11) . . . . ?
C7 C8 C9 C17 179.6(7) . . . . ?
C7 C8 C9 N2 -0.8(8) . . . . ?
C15 C8 C9 C17 -1.0(13) . . . . ?
C15 C8 C9 N2 178.6(8) . . . . ?
C1 C2 C11 C12 78.6(7) . . . . ?
C3 C2 C11 C12 -102.5(7) . . . . ?
C7 C8 C15 C16 -77.4(10) . . . . ?
C9 C8 C15 C16 103.3(9) . . . . ?
C2 C1 N1 C4 -0.9(5) . . . . ?
C2 C1 N1 B1 -176.3(4) . . . . ?
C10 C1 N1 C4 177.9(4) . . . . ?
C10 C1 N1 B1 2.5(7) . . . . ?
C3 C4 N1 C1 -0.4(5) . . . . ?
C3 C4 N1 B1 175.0(4) . . . . ?
C5 C4 N1 C1 180.0(4) . . . . ?
C5 C4 N1 B1 -4.6(6) . . . . ?
C8 C9 N2 C6 1.4(7) . . . . ?
C8 C9 N2 B1 -178.9(5) . . . . ?
C17 C9 N2 C6 -179.0(7) . . . . ?
C17 C9 N2 B1 0.8(11) . . . . ?
C5 C6 N2 C9 177.4(5) . . . . ?
C5 C6 N2 B1 -2.4(7) . . . . ?
C7 C6 N2 C9 -1.4(6) . . . . ?
C7 C6 N2 B1 178.8(5) . . . . ?
C6 N2 B1 C18 112.6(5) . . . . ?
C6 N2 B1 C19 -118.3(5) . . . . ?
C6 N2 B1 N1 -1.7(6) . . . . ?
C9 N2 B1 C18 -67.1(7) . . . . ?
C9 N2 B1 C19 62.0(7) . . . . ?
C9 N2 B1 N1 178.6(5) . . . . ?
C1 N1 B1 C18 64.4(6) . . . . ?
C1 N1 B1 C19 -64.3(6) . . . . ?
C1 N1 B1 N2 179.7(4) . . . . ?
C4 N1 B1 C18 -110.2(4) . . . . ?
C4 N1 B1 C19 121.1(4) . . . . ?
C4 N1 B1 N2 5.1(6) . . . . ?
C4 C5 C20 C21 83.5(5) . . . . ?
C4 C5 C20 C25 -98.6(5) . . . . ?
C6 C5 C20 C21 -98.0(5) . . . . ?
C6 C5 C20 C25 79.9(5) . . . . ?
C5 C20 C21 C22 175.2(4) . . . . ?
C25 C20 C21 C22 -2.8(7) . . . . ?
C20 C21 C22 C23 0.3(7) . . . . ?
C21 C22 C23 P1 -169.7(4) . . . . ?
C21 C22 C23 C24 2.3(6) . . . . ?
Cu P1 C23 C22 -50.0(4) . . . . ?
Cu P1 C23 C24 138.4(3) . . . . ?
C26 P1 C23 C22 -176.5(3) . . . . ?
C26 P1 C23 C24 11.8(4) . . . . ?
C32 P1 C23 C22 74.1(4) . . . . ?
C32 P1 C23 C24 -97.6(3) . . . . ?
P1 C23 C24 C25 169.3(3) . . . . ?
C22 C23 C24 C25 -2.4(6) . . . . ?
C23 C24 C25 C20 0.0(6) . . . . ?
C5 C20 C25 C24 -175.3(4) . . . . ?
C21 C20 C25 C24 2.6(6) . . . . ?
Cu P1 C26 C27 -47.2(3) . . . . ?
Cu P1 C26 C31 133.1(3) . . . . ?
C23 P1 C26 C27 79.8(3) . . . . ?
C23 P1 C26 C31 -99.9(3) . . . . ?
C32 P1 C26 C27 -173.9(3) . . . . ?
C32 P1 C26 C31 6.4(4) . . . . ?
P1 C26 C27 C28 -179.0(3) . . . . ?
C31 C26 C27 C28 0.7(6) . . . . ?
C26 C27 C28 C29 -0.8(6) . . . . ?
C27 C28 C29 C30 0.4(7) . . . . ?
C28 C29 C30 C31 0.1(7) . . . . ?
C29 C30 C31 C26 -0.1(7) . . . . ?
P1 C26 C31 C30 179.4(3) . . . . ?
C27 C26 C31 C30 -0.3(6) . . . . ?
Cu P1 C32 C33 -20.2(4) . . . . ?
Cu P1 C32 C37 159.3(3) . . . . ?
C23 P1 C32 C33 -145.2(3) . . . . ?
C23 P1 C32 C37 34.3(4) . . . . ?
C26 P1 C32 C33 106.9(3) . . . . ?
C26 P1 C32 C37 -73.5(4) . . . . ?
P1 C32 C33 C34 179.5(3) . . . . ?
C37 C32 C33 C34 0.0(6) . . . . ?
C32 C33 C34 C35 -0.2(7) . . . . ?
C33 C34 C35 C36 0.1(7) . . . . ?
C34 C35 C36 C37 0.2(7) . . . . ?
C35 C36 C37 C32 -0.4(7) . . . . ?
P1 C32 C37 C36 -179.2(3) . . . . ?
C33 C32 C37 C36 0.3(6) . . . . ?
C47 C38 C39 C40 -176.8(11) . . . . ?
C47 C38 C39 C48 5.4(18) . . . . ?
N3 C38 C39 C40 1.3(13) . . . . ?
N3 C38 C39 C48 -176.5(10) . . . . ?
C38 C39 C40 C41 0.5(12) . . . . ?
C38 C39 C40 C50 -177.3(10) . . . . ?
C48 C39 C40 C41 178.2(10) . . . . ?
C48 C39 C40 C50 0.5(18) . . . . ?
C39 C40 C41 C42 179.2(12) . . . . ?
C39 C40 C41 N3 -1.9(12) . . . . ?
C50 C40 C41 C42 -3(2) . . . . ?
C50 C40 C41 N3 175.7(10) . . . . ?
C40 C41 C42 C43 176.5(12) . . . . ?
C40 C41 C42 C57 -0.6(17) . . . . ?
N3 C41 C42 C43 -2.3(18) . . . . ?
N3 C41 C42 C57 -179.4(9) . . . . ?
C41 C42 C43 C44 178.6(13) . . . . ?
C41 C42 C43 N4 -2(2) . . . . ?
C57 C42 C43 C44 -5(2) . . . . ?
C57 C42 C43 N4 174.3(11) . . . . ?
C42 C43 C44 C45 179.0(14) . . . . ?
C42 C43 C44 C51 -6(2) . . . . ?
N4 C43 C44 C45 -0.1(12) . . . . ?
N4 C43 C44 C51 175.0(10) . . . . ?
C43 C44 C45 C46 -0.2(11) . . . . ?
C43 C44 C45 C52 175.1(10) . . . . ?
C51 C44 C45 C46 -175.5(9) . . . . ?
C51 C44 C45 C52 -0.3(16) . . . . ?
C44 C45 C46 C54 176.6(10) . . . . ?
C44 C45 C46 N4 0.4(11) . . . . ?
C52 C45 C46 C54 1.0(15) . . . . ?
C52 C45 C46 N4 -175.2(9) . . . . ?
C38 C39 C48 C49 86.5(18) . . . . ?
C40 C39 C48 C49 -90.8(19) . . . . ?
C44 C45 C52 C53 -78.5(18) . . . . ?
C46 C45 C52 C53 96.2(16) . . . . ?
C39 C38 N3 C41 -2.4(12) . . . . ?
C39 C38 N3 B2 170.3(9) . . . . ?
C47 C38 N3 C41 175.6(11) . . . . ?
C47 C38 N3 B2 -11.7(17) . . . . ?
C40 C41 N3 C38 2.7(11) . . . . ?
C40 C41 N3 B2 -170.3(8) . . . . ?
C42 C41 N3 C38 -178.2(10) . . . . ?
C42 C41 N3 B2 8.8(15) . . . . ?
C45 C46 N4 C43 -0.5(12) . . . . ?
C45 C46 N4 B2 179.9(9) . . . . ?
C54 C46 N4 C43 -176.7(10) . . . . ?
C54 C46 N4 B2 3.7(17) . . . . ?
C42 C43 N4 C46 -178.8(11) . . . . ?
C42 C43 N4 B2 0.7(18) . . . . ?
C44 C43 N4 C46 0.4(13) . . . . ?
C44 C43 N4 B2 180.0(9) . . . . ?
C38 N3 B2 C55 62.2(13) . . . . ?
C38 N3 B2 C56 -64.5(13) . . . . ?
C38 N3 B2 N4 179.4(10) . . . . ?
C41 N3 B2 C55 -126.4(10) . . . . ?
C41 N3 B2 C56 106.9(11) . . . . ?
C41 N3 B2 N4 -9.2(12) . . . . ?
C43 N4 B2 C55 121.8(11) . . . . ?
C43 N4 B2 C56 -111.5(12) . . . . ?
C43 N4 B2 N3 4.3(14) . . . . ?
C46 N4 B2 C55 -58.7(13) . . . . ?
C46 N4 B2 C56 68.0(13) . . . . ?
C46 N4 B2 N3 -176.2(10) . . . . ?
C47A C38A C39A C40A -179.6(10) . . . . ?
C47A C38A C39A C48A -1.7(15) . . . . ?
N3A C38A C39A C40A -0.7(10) . . . . ?
N3A C38A C39A C48A 177.3(9) . . . . ?
C38A C39A C40A C41A 0.7(10) . . . . ?
C38A C39A C40A C50A -178.4(9) . . . . ?
C48A C39A C40A C41A -177.1(10) . . . . ?
C48A C39A C40A C50A 3.8(16) . . . . ?
C39A C40A C41A C42A 176.3(11) . . . . ?
C39A C40A C41A N3A -0.6(10) . . . . ?
C50A C40A C41A C42A -4.7(18) . . . . ?
C50A C40A C41A N3A 178.5(9) . . . . ?
C40A C41A C42A C43A -175.0(11) . . . . ?
C40A C41A C42A C57 -2.1(19) . . . . ?
N3A C41A C42A C43A 1.5(17) . . . . ?
N3A C41A C42A C57 174.4(9) . . . . ?
C41A C42A C43A C44A 175.9(13) . . . . ?
C41A C42A C43A N4A -3.5(19) . . . . ?
C57 C42A C43A C44A 2.2(19) . . . . ?
C57 C42A C43A N4A -177.2(10) . . . . ?
C42A C43A C44A C45A -177.5(14) . . . . ?
C42A C43A C44A C51A 1(2) . . . . ?
N4A C43A C44A C45A 1.9(15) . . . . ?
N4A C43A C44A C51A -179.4(13) . . . . ?
C43A C44A C45A C46A -2.3(15) . . . . ?
C43A C44A C45A C52A 171.0(13) . . . . ?
C51A C44A C45A C46A 178.9(13) . . . . ?
C51A C44A C45A C52A -8(2) . . . . ?
C44A C45A C46A C54A -179.8(14) . . . . ?
C44A C45A C46A N4A 2.0(16) . . . . ?
C52A C45A C46A C54A 7(2) . . . . ?
C52A C45A C46A N4A -171.4(12) . . . . ?
C38A C39A C48A C49A -84.1(17) . . . . ?
C40A C39A C48A C49A 93.4(17) . . . . ?
C44A C45A C52A C53A 77.6(19) . . . . ?
C46A C45A C52A C53A -110.3(18) . . . . ?
C39A C38A N3A C41A 0.3(10) . . . . ?
C39A C38A N3A B2A 177.4(8) . . . . ?
C47A C38A N3A C41A 179.3(9) . . . . ?
C47A C38A N3A B2A -3.6(14) . . . . ?
C40A C41A N3A C38A 0.2(10) . . . . ?
C40A C41A N3A B2A -177.0(8) . . . . ?
C42A C41A N3A C38A -177.1(10) . . . . ?
C42A C41A N3A B2A 5.8(14) . . . . ?
C45A C46A N4A C43A -0.8(15) . . . . ?
C45A C46A N4A B2A 179.8(11) . . . . ?
C54A C46A N4A C43A -179.0(13) . . . . ?
C54A C46A N4A B2A 2(2) . . . . ?
C42A C43A N4A C46A 178.8(12) . . . . ?
C42A C43A N4A B2A -1.8(18) . . . . ?
C44A C43A N4A C46A -0.7(14) . . . . ?
C44A C43A N4A B2A 178.7(10) . . . . ?
C43A N4A B2A C55A 123.8(11) . . . . ?
C43A N4A B2A C56A -107.8(12) . . . . ?
C43A N4A B2A N3A 7.2(14) . . . . ?
C46A N4A B2A C55A -56.9(14) . . . . ?
C46A N4A B2A C56A 71.5(14) . . . . ?
C46A N4A B2A N3A -173.5(11) . . . . ?
C38A N3A B2A C55A 58.5(11) . . . . ?
C38A N3A B2A C56A -69.7(11) . . . . ?
C38A N3A B2A N4A 174.2(9) . . . . ?
C41A N3A B2A C55A -124.9(9) . . . . ?
C41A N3A B2A C56A 106.9(10) . . . . ?
C41A N3A B2A N4A -9.2(11) . . . . ?
C41 C42 C57 C58 -81.6(10) . . . . ?
C41 C42 C57 C62 108.5(9) . . . . ?
C43 C42 C57 C58 101.2(13) . . . . ?
C43 C42 C57 C62 -68.7(14) . . . . ?
C41A C42A C57 C58 -80.7(13) . . . . ?
C41A C42A C57 C62 87.4(12) . . . . ?
C43A C42A C57 C58 92.7(11) . . . . ?
C43A C42A C57 C62 -99.2(10) . . . . ?
C42 C57 C58 C59 -172.9(6) . . . . ?
C42A C57 C58 C59 165.2(6) . . . . ?
C62 C57 C58 C59 -2.6(8) . . . . ?
C57 C58 C59 C60 -0.5(8) . . . . ?
C58 C59 C60 P2 -169.6(4) . . . . ?
C58 C59 C60 C61 3.0(7) . . . . ?
Cu P2 C60 C59 -35.7(4) . . . . ?
Cu P2 C60 C61 152.2(3) . . . . ?
C63 P2 C60 C59 95.2(4) . . . . ?
C63 P2 C60 C61 -76.8(4) . . . . ?
C69 P2 C60 C59 -155.8(3) . . . . ?
C69 P2 C60 C61 32.1(4) . . . . ?
P2 C60 C61 C62 169.5(3) . . . . ?
C59 C60 C61 C62 -2.4(6) . . . . ?
C60 C61 C62 C57 -0.6(6) . . . . ?
C42 C57 C62 C61 172.7(6) . . . . ?
C42A C57 C62 C61 -165.5(5) . . . . ?
C58 C57 C62 C61 3.1(7) . . . . ?
Cu P2 C63 C64 166.5(3) . . . . ?
Cu P2 C63 C68 -13.5(4) . . . . ?
C60 P2 C63 C64 40.4(4) . . . . ?
C60 P2 C63 C68 -139.6(3) . . . . ?
C69 P2 C63 C64 -70.9(4) . . . . ?
C69 P2 C63 C68 109.1(4) . . . . ?
P2 C63 C64 C65 179.8(4) . . . . ?
C68 C63 C64 C65 -0.2(7) . . . . ?
C63 C64 C65 C66 -0.5(7) . . . . ?
C64 C65 C66 C67 0.5(7) . . . . ?
C65 C66 C67 C68 0.2(7) . . . . ?
P2 C63 C68 C67 -179.1(3) . . . . ?
C64 C63 C68 C67 0.9(6) . . . . ?
C66 C67 C68 C63 -0.9(7) . . . . ?
Cu P2 C69 C70 88.1(3) . . . . ?
Cu P2 C69 C74 -84.5(3) . . . . ?
C60 P2 C69 C70 -149.7(3) . . . . ?
C60 P2 C69 C74 37.7(4) . . . . ?
C63 P2 C69 C70 -41.5(3) . . . . ?
C63 P2 C69 C74 146.0(3) . . . . ?
P2 C69 C70 C71 -174.1(3) . . . . ?
C74 C69 C70 C71 -1.3(6) . . . . ?
C69 C70 C71 C72 0.2(6) . . . . ?
C70 C71 C72 C73 0.1(7) . . . . ?
C71 C72 C73 C74 0.7(7) . . . . ?
C72 C73 C74 C69 -1.8(7) . . . . ?
P2 C69 C74 C73 174.8(3) . . . . ?
C70 C69 C74 C73 2.1(6) . . . . ?
Cu O5 C75 C76 -27.8(6) . . . . ?

_refine_diff_density_max         0.724
_refine_diff_density_min         -0.375
_refine_diff_density_rms         0.066

_shelxl_version_number           2013-2

_database_code_depnum_ccdc_archive 'CCDC 987387'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_ljh174

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C98 H102 B2 Cu N4 O2 P2'
_chemical_formula_sum            'C98 H102 B2 Cu N4 O2 P2'
_chemical_formula_weight         1514.93

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_H-M_alt        'P 2/c'
_space_group_name_Hall           '-P 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, -y, -z'
'x, -y, z-1/2'

_cell_length_a                   22.626(2)
_cell_length_b                   10.2574(8)
_cell_length_c                   20.8126(19)
_cell_angle_alpha                90
_cell_angle_beta                 111.403(10)
_cell_angle_gamma                90
_cell_volume                     4497.2(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    3934
_cell_measurement_theta_min      2.89
_cell_measurement_theta_max      28.59

_exptl_crystal_description       lath
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.119
_exptl_crystal_F_000             1606
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    0.327
_shelx_estimated_absorpt_T_min   0.908
_shelx_estimated_absorpt_T_max   0.984
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.910
_exptl_absorpt_correction_T_max  0.980
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_measurement_device_type  
'Oxford Diffraction Gemini A Ultra diffractomer'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.3968
_diffrn_reflns_number            32492
_diffrn_reflns_av_unetI/netI     0.1060
_diffrn_reflns_av_R_equivalents  0.1080
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.892
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.972
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.972
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.972
_reflns_number_total             7915
_reflns_number_gt                4665
_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.

 Structure factors included contributions from the .fab file.

 _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, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
;
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  SHELXL-2014
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL and local programs'

_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)+(0.0860P)²+5.5166P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7915
_refine_ls_number_parameters     517
_refine_ls_number_restraints     69
_refine_ls_R_factor_all          0.1409
_refine_ls_R_factor_gt           0.0803
_refine_ls_wR_factor_ref         0.2213
_refine_ls_wR_factor_gt          0.1884
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_restrained_S_all      1.033
_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
Cu Cu 0.5000 0.57383(9) 0.2500 0.0437(3) Uani 1 2 d S T P A .
P P 0.57382(6) 0.48439(13) 0.21527(6) 0.0375(3) Uani 1 1 d . . . . .
N1 N 0.82562(17) -0.0116(4) 0.49024(19) 0.0385(10) Uani 1 1 d . . . . .
N2 N 0.84237(18) 0.1777(4) 0.57166(19) 0.0395(10) Uani 1 1 d . . . . .
B B 0.8553(3) 0.0261(6) 0.5697(3) 0.0408(14) Uani 1 1 d . . . . .
O O 0.5450(2) 0.7134(5) 0.3277(3) 0.0977(16) Uani 1 1 d D U . . .
C1 C 0.8270(2) -0.1302(5) 0.4633(2) 0.0399(12) Uani 1 1 d . . . . .
C2 C 0.7843(2) -0.1357(5) 0.3953(2) 0.0414(12) Uani 1 1 d . . . . .
C3 C 0.7553(2) -0.0154(5) 0.3796(2) 0.0411(12) Uani 1 1 d . . . . .
C4 C 0.7814(2) 0.0626(5) 0.4393(2) 0.0362(11) Uani 1 1 d . . . . .
C5 C 0.7699(2) 0.1917(5) 0.4531(2) 0.0357(11) Uani 1 1 d . . . . .
C6 C 0.8002(2) 0.2492(5) 0.5170(2) 0.0358(11) Uani 1 1 d . . . . .
C7 C 0.7992(2) 0.3800(5) 0.5399(2) 0.0430(12) Uani 1 1 d . . . . .
C8 C 0.8400(2) 0.3839(5) 0.6083(3) 0.0452(13) Uani 1 1 d . . . . .
C9 C 0.8651(2) 0.2579(5) 0.6259(3) 0.0469(13) Uani 1 1 d . . . . .
C10 C 0.8667(3) -0.2371(5) 0.5038(3) 0.0519(14) Uani 1 1 d . . . . .
H10A H 0.8576 -0.2508 0.5458 0.078 Uiso 1 1 calc R U . . .
H10B H 0.9116 -0.2145 0.5163 0.078 Uiso 1 1 calc R U . . .
H10C H 0.8575 -0.3171 0.4762 0.078 Uiso 1 1 calc R U . . .
C11 C 0.7725(3) -0.2511(5) 0.3474(3) 0.0518(14) Uani 1 1 d . . . . .
H11A H 0.7266 -0.2559 0.3192 0.062 Uiso 1 1 calc R U . . .
H11B H 0.7843 -0.3319 0.3751 0.062 Uiso 1 1 calc R U . . .
C12 C 0.8095(3) -0.2442(6) 0.2997(3) 0.0676(17) Uani 1 1 d . . . . .
H12A H 0.7991 -0.3199 0.2689 0.101 Uiso 1 1 calc R U . . .
H12B H 0.8551 -0.2439 0.3272 0.101 Uiso 1 1 calc R U . . .
H12C H 0.7982 -0.1641 0.2722 0.101 Uiso 1 1 calc R U . . .
C13 C 0.7055(3) 0.0195(6) 0.3116(3) 0.0542(15) Uani 1 1 d . . . . .
H13A H 0.7025 -0.0496 0.2781 0.081 Uiso 1 1 calc R U . . .
H13B H 0.7169 0.1018 0.2952 0.081 Uiso 1 1 calc R U . . .
H13C H 0.6644 0.0292 0.3170 0.081 Uiso 1 1 calc R U . . .
C14 C 0.7606(3) 0.4924(5) 0.4998(3) 0.0547(15) Uani 1 1 d . . . . .
H14A H 0.7649 0.5667 0.5307 0.082 Uiso 1 1 calc R U . . .
H14B H 0.7159 0.4666 0.4793 0.082 Uiso 1 1 calc R U . . .
H14C H 0.7760 0.5171 0.4631 0.082 Uiso 1 1 calc R U . . .
C15 C 0.8545(3) 0.4982(6) 0.6570(3) 0.0601(16) Uani 1 1 d . . . . .
H15A H 0.8226 0.5673 0.6367 0.072 Uiso 1 1 calc R U . . .
H15B H 0.8506 0.4703 0.7008 0.072 Uiso 1 1 calc R U . . .
C16 C 0.9192(3) 0.5533(6) 0.6723(3) 0.0731(18) Uani 1 1 d . . . . .
H16A H 0.9264 0.6250 0.7054 0.110 Uiso 1 1 calc R U . . .
H16B H 0.9226 0.5859 0.6295 0.110 Uiso 1 1 calc R U . . .
H16C H 0.9510 0.4851 0.6919 0.110 Uiso 1 1 calc R U . . .
C17 C 0.9105(3) 0.2163(6) 0.6954(3) 0.0630(17) Uani 1 1 d . . . . .
H17A H 0.8925 0.1429 0.7122 0.094 Uiso 1 1 calc R U . . .
H17B H 0.9181 0.2893 0.7278 0.094 Uiso 1 1 calc R U . . .
H17C H 0.9508 0.1896 0.6917 0.094 Uiso 1 1 calc R U . . .
C18 C 0.8153(2) -0.0513(5) 0.6081(3) 0.0427(12) Uani 1 1 d . . . . .
C19 C 0.7524(3) -0.0850(6) 0.5725(3) 0.0550(15) Uani 1 1 d . . . . .
H19 H 0.7339 -0.0645 0.5248 0.066 Uiso 1 1 calc R U . . .
C20 C 0.7156(3) -0.1466(7) 0.6030(3) 0.0707(18) Uani 1 1 d . . . . .
H20 H 0.6724 -0.1657 0.5764 0.085 Uiso 1 1 calc R U . . .
C21 C 0.7400(3) -0.1806(6) 0.6708(3) 0.0692(18) Uani 1 1 d . . . . .
H21 H 0.7146 -0.2246 0.6916 0.083 Uiso 1 1 calc R U . . .
C22 C 0.8013(3) -0.1506(7) 0.7081(3) 0.080(2) Uani 1 1 d . . . . .
H22 H 0.8192 -0.1737 0.7555 0.096 Uiso 1 1 calc R U . . .
C23 C 0.8379(3) -0.0861(6) 0.6773(3) 0.0652(17) Uani 1 1 d . . . . .
H23 H 0.8805 -0.0648 0.7049 0.078 Uiso 1 1 calc R U . . .
C24 C 0.9318(2) 0.0046(5) 0.5957(2) 0.0439(13) Uani 1 1 d . . . . .
C25 C 0.9657(2) -0.0921(5) 0.6393(3) 0.0509(14) Uani 1 1 d . . . . .
H25 H 0.9441 -0.1501 0.6588 0.061 Uiso 1 1 calc R U . . .
C26 C 1.0311(3) -0.1079(6) 0.6558(3) 0.0629(17) Uani 1 1 d . . . . .
H26 H 1.0531 -0.1764 0.6856 0.075 Uiso 1 1 calc R U . . .
C27 C 1.0633(3) -0.0234(7) 0.6285(3) 0.0702(18) Uani 1 1 d . . . . .
H27 H 1.1076 -0.0333 0.6392 0.084 Uiso 1 1 calc R U . . .
C28 C 1.0307(3) 0.0738(8) 0.5864(3) 0.079(2) Uani 1 1 d . . . . .
H28 H 1.0527 0.1335 0.5683 0.095 Uiso 1 1 calc R U . . .
C29 C 0.9661(3) 0.0877(6) 0.5693(3) 0.0592(16) Uani 1 1 d . . . . .
H29 H 0.9444 0.1556 0.5387 0.071 Uiso 1 1 calc R U . . .
C30 C 0.7233(2) 0.2687(5) 0.3962(2) 0.0359(11) Uani 1 1 d . . . . .
C31 C 0.6597(2) 0.2673(5) 0.3863(3) 0.0459(13) Uani 1 1 d . . . . .
H31 H 0.6456 0.2203 0.4173 0.055 Uiso 1 1 calc R U . . .
C32 C 0.6165(2) 0.3335(5) 0.3319(3) 0.0470(13) Uani 1 1 d . . . . .
H32 H 0.5728 0.3317 0.3260 0.056 Uiso 1 1 calc R U . . .
C33 C 0.6352(2) 0.4019(4) 0.2861(2) 0.0330(11) Uani 1 1 d . . . . .
C34 C 0.6995(2) 0.4058(5) 0.2968(2) 0.0416(12) Uani 1 1 d . . . . .
H34 H 0.7137 0.4541 0.2662 0.050 Uiso 1 1 calc R U . . .
C35 C 0.7425(2) 0.3402(5) 0.3513(2) 0.0433(13) Uani 1 1 d . . . . .
H35 H 0.7864 0.3441 0.3583 0.052 Uiso 1 1 calc R U . . .
C36 C 0.6160(2) 0.5934(5) 0.1776(2) 0.0380(12) Uani 1 1 d . . . . .
C37 C 0.6123(2) 0.7267(5) 0.1852(2) 0.0441(13) Uani 1 1 d . . . . .
H37 H 0.5883 0.7604 0.2105 0.053 Uiso 1 1 calc R U . . .
C38 C 0.6431(3) 0.8116(6) 0.1565(3) 0.0575(15) Uani 1 1 d . . . . .
H38 H 0.6392 0.9030 0.1610 0.069 Uiso 1 1 calc R U . . .
C39 C 0.6795(3) 0.7641(7) 0.1214(3) 0.0648(18) Uani 1 1 d . . . . .
H39 H 0.7019 0.8225 0.1031 0.078 Uiso 1 1 calc R U . . .
C40 C 0.6833(3) 0.6310(8) 0.1128(3) 0.0646(17) Uani 1 1 d . . . . .
H40 H 0.7077 0.5982 0.0875 0.078 Uiso 1 1 calc R U . . .
C41 C 0.6523(2) 0.5465(6) 0.1404(3) 0.0488(14) Uani 1 1 d . . . . .
H41 H 0.6553 0.4552 0.1344 0.059 Uiso 1 1 calc R U . . .
C42 C 0.5446(2) 0.3626(5) 0.1473(3) 0.0403(12) Uani 1 1 d . . . . .
C43 C 0.5015(3) 0.4043(6) 0.0842(3) 0.0577(15) Uani 1 1 d . . . . .
H43 H 0.4893 0.4934 0.0784 0.069 Uiso 1 1 calc R U . . .
C44 C 0.4760(3) 0.3188(7) 0.0298(3) 0.0690(18) Uani 1 1 d . . . . .
H44 H 0.4464 0.3487 -0.0131 0.083 Uiso 1 1 calc R U . . .
C45 C 0.4937(3) 0.1916(7) 0.0385(4) 0.087(2) Uani 1 1 d . . . . .
H45 H 0.4763 0.1320 0.0014 0.104 Uiso 1 1 calc R U . . .
C46 C 0.5359(4) 0.1489(7) 0.0996(4) 0.107(3) Uani 1 1 d . . . . .
H46 H 0.5484 0.0599 0.1048 0.128 Uiso 1 1 calc R U . . .
C47 C 0.5611(3) 0.2343(6) 0.1544(3) 0.075(2) Uani 1 1 d . . . . .
H47 H 0.5902 0.2031 0.1972 0.091 Uiso 1 1 calc R U . . .
C48 C 0.6084(4) 0.7046(13) 0.3707(6) 0.091(4) Uani 0.687(16) 1 d D U P A 1
H48A H 0.6348 0.7432 0.3468 0.109 Uiso 0.687(16) 1 calc R U P A 1
H48B H 0.6200 0.6114 0.3791 0.109 Uiso 0.687(16) 1 calc R U P A 1
C49 C 0.6229(8) 0.770(2) 0.4370(8) 0.183(9) Uani 0.687(16) 1 d D U P A 1
H49A H 0.6681 0.7599 0.4646 0.274 Uiso 0.687(16) 1 calc R U P A 1
H49B H 0.6125 0.8627 0.4292 0.274 Uiso 0.687(16) 1 calc R U P A 1
H49C H 0.5977 0.7307 0.4616 0.274 Uiso 0.687(16) 1 calc R U P A 1
C48' C 0.5824(13) 0.780(3) 0.3803(15) 0.136(10) Uani 0.313(16) 1 d D U P A 2
H48C H 0.5578 0.8134 0.4076 0.163 Uiso 0.313(16) 1 calc R U P A 2
H48D H 0.5998 0.8556 0.3635 0.163 Uiso 0.313(16) 1 calc R U P A 2
C49' C 0.6356(18) 0.697(5) 0.425(2) 0.190(17) Uani 0.313(16) 1 d D U P A 2
H49D H 0.6631 0.7484 0.4642 0.285 Uiso 0.313(16) 1 calc R U P A 2
H49E H 0.6183 0.6226 0.4422 0.285 Uiso 0.313(16) 1 calc R U P A 2
H49F H 0.6603 0.6648 0.3982 0.285 Uiso 0.313(16) 1 calc R U P A 2


_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
Cu P 2.2438(13) . ?
Cu P 2.2439(13) 2_655 ?
Cu O 2.121(4) . ?
Cu O 2.121(4) 2_655 ?
P C33 1.823(4) . ?
P C36 1.823(5) . ?
P C42 1.821(5) . ?
N1 B 1.590(7) . ?
N1 C1 1.345(6) . ?
N1 C4 1.390(6) . ?
N2 B 1.586(7) . ?
N2 C6 1.396(6) . ?
N2 C9 1.339(6) . ?
B C18 1.617(8) . ?
B C24 1.629(8) . ?
O C48 1.389(10) . ?
O C48' 1.305(17) . ?
C1 C2 1.394(6) . ?
C1 C10 1.472(7) . ?
C2 C3 1.380(7) . ?
C2 C11 1.508(7) . ?
C3 C4 1.412(6) . ?
C3 C13 1.496(7) . ?
C4 C5 1.400(7) . ?
C5 C6 1.386(6) . ?
C5 C30 1.492(6) . ?
C6 C7 1.426(7) . ?
C7 C8 1.386(7) . ?
C7 C14 1.502(7) . ?
C8 C9 1.405(7) . ?
C8 C15 1.506(7) . ?
C9 C17 1.499(7) . ?
C10 H10A 0.980 . ?
C10 H10B 0.980 . ?
C10 H10C 0.980 . ?
C11 H11A 0.990 . ?
C11 H11B 0.990 . ?
C11 C12 1.515(8) . ?
C12 H12A 0.980 . ?
C12 H12B 0.980 . ?
C12 H12C 0.980 . ?
C13 H13A 0.980 . ?
C13 H13B 0.980 . ?
C13 H13C 0.980 . ?
C14 H14A 0.980 . ?
C14 H14B 0.980 . ?
C14 H14C 0.980 . ?
C15 H15A 0.990 . ?
C15 H15B 0.990 . ?
C15 C16 1.491(8) . ?
C16 H16A 0.980 . ?
C16 H16B 0.980 . ?
C16 H16C 0.980 . ?
C17 H17A 0.980 . ?
C17 H17B 0.980 . ?
C17 H17C 0.980 . ?
C18 C19 1.388(7) . ?
C18 C23 1.388(7) . ?
C19 H19 0.950 . ?
C19 C20 1.371(8) . ?
C20 H20 0.950 . ?
C20 C21 1.361(8) . ?
C21 H21 0.950 . ?
C21 C22 1.354(9) . ?
C22 H22 0.950 . ?
C22 C23 1.387(8) . ?
C23 H23 0.950 . ?
C24 C25 1.373(7) . ?
C24 C29 1.393(7) . ?
C25 H25 0.950 . ?
C25 C26 1.400(8) . ?
C26 H26 0.950 . ?
C26 C27 1.381(9) . ?
C27 H27 0.950 . ?
C27 C28 1.355(9) . ?
C28 H28 0.950 . ?
C28 C29 1.381(8) . ?
C29 H29 0.950 . ?
C30 C31 1.378(7) . ?
C30 C35 1.375(6) . ?
C31 H31 0.950 . ?
C31 C32 1.375(7) . ?
C32 H32 0.950 . ?
C32 C33 1.371(7) . ?
C33 C34 1.389(6) . ?
C34 H34 0.950 . ?
C34 C35 1.373(7) . ?
C35 H35 0.950 . ?
C36 C37 1.383(7) . ?
C36 C41 1.403(7) . ?
C37 H37 0.950 . ?
C37 C38 1.381(7) . ?
C38 H38 0.950 . ?
C38 C39 1.372(9) . ?
C39 H39 0.950 . ?
C39 C40 1.384(9) . ?
C40 H40 0.950 . ?
C40 C41 1.368(8) . ?
C41 H41 0.950 . ?
C42 C43 1.386(7) . ?
C42 C47 1.361(7) . ?
C43 H43 0.950 . ?
C43 C44 1.381(8) . ?
C44 H44 0.950 . ?
C44 C45 1.358(9) . ?
C45 H45 0.950 . ?
C45 C46 1.355(9) . ?
C46 H46 0.950 . ?
C46 C47 1.385(8) . ?
C47 H47 0.950 . ?
C48 H48A 0.990 . ?
C48 H48B 0.990 . ?
C48 C49 1.458(15) . ?
C49 H49A 0.980 . ?
C49 H49B 0.980 . ?
C49 H49C 0.980 . ?
C48' H48C 0.990 . ?
C48' H48D 0.990 . ?
C48' C49' 1.49(2) . ?
C49' H49D 0.980 . ?
C49' H49E 0.980 . ?
C49' H49F 0.980 . ?

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
P Cu P 131.74(8) . 2_655 ?
P Cu O 108.37(13) . . ?
P Cu O 103.68(15) . 2_655 ?
P Cu O 108.37(13) 2_655 2_655 ?
P Cu O 103.68(15) 2_655 . ?
O Cu O 95.2(3) . 2_655 ?
Cu P C33 111.52(15) . . ?
Cu P C36 117.14(17) . . ?
Cu P C42 115.42(15) . . ?
C33 P C36 105.5(2) . . ?
C33 P C42 105.2(2) . . ?
C36 P C42 100.7(2) . . ?
B N1 C1 126.1(4) . . ?
B N1 C4 125.0(4) . . ?
C1 N1 C4 107.3(4) . . ?
B N2 C6 124.9(4) . . ?
B N2 C9 127.3(4) . . ?
C6 N2 C9 107.6(4) . . ?
N1 B N2 104.7(4) . . ?
N1 B C18 107.1(4) . . ?
N1 B C24 107.8(4) . . ?
N2 B C18 109.1(4) . . ?
N2 B C24 107.9(4) . . ?
C18 B C24 119.2(4) . . ?
Cu O C48 122.9(5) . . ?
Cu O C48' 167.5(13) . . ?
N1 C1 C2 110.3(4) . . ?
N1 C1 C10 122.5(4) . . ?
C2 C1 C10 127.1(5) . . ?
C1 C2 C3 107.3(4) . . ?
C1 C2 C11 126.4(5) . . ?
C3 C2 C11 126.3(4) . . ?
C2 C3 C4 106.8(4) . . ?
C2 C3 C13 124.5(4) . . ?
C4 C3 C13 128.7(5) . . ?
N1 C4 C3 108.3(4) . . ?
N1 C4 C5 119.8(4) . . ?
C3 C4 C5 131.8(4) . . ?
C4 C5 C6 122.4(4) . . ?
C4 C5 C30 117.9(4) . . ?
C6 C5 C30 119.7(4) . . ?
N2 C6 C5 120.7(4) . . ?
N2 C6 C7 108.1(4) . . ?
C5 C6 C7 131.2(4) . . ?
C6 C7 C8 106.5(4) . . ?
C6 C7 C14 127.8(4) . . ?
C8 C7 C14 125.7(5) . . ?
C7 C8 C9 107.2(4) . . ?
C7 C8 C15 127.9(5) . . ?
C9 C8 C15 124.9(5) . . ?
N2 C9 C8 110.5(4) . . ?
N2 C9 C17 123.8(5) . . ?
C8 C9 C17 125.6(5) . . ?
C1 C10 H10A 109.5 . . ?
C1 C10 H10B 109.5 . . ?
C1 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C2 C11 H11A 109.0 . . ?
C2 C11 H11B 109.0 . . ?
C2 C11 C12 112.9(5) . . ?
H11A C11 H11B 107.8 . . ?
H11A C11 C12 109.0 . . ?
H11B C11 C12 109.0 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C3 C13 H13A 109.5 . . ?
C3 C13 H13B 109.5 . . ?
C3 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C7 C14 H14A 109.5 . . ?
C7 C14 H14B 109.5 . . ?
C7 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C8 C15 H15A 108.9 . . ?
C8 C15 H15B 108.9 . . ?
C8 C15 C16 113.2(5) . . ?
H15A C15 H15B 107.7 . . ?
H15A C15 C16 108.9 . . ?
H15B C15 C16 108.9 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C9 C17 H17A 109.5 . . ?
C9 C17 H17B 109.5 . . ?
C9 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
B C18 C19 120.6(4) . . ?
B C18 C23 125.3(5) . . ?
C19 C18 C23 114.1(5) . . ?
C18 C19 H19 118.5 . . ?
C18 C19 C20 123.1(5) . . ?
H19 C19 C20 118.5 . . ?
C19 C20 H20 119.6 . . ?
C19 C20 C21 120.8(6) . . ?
H20 C20 C21 119.6 . . ?
C20 C21 H21 120.7 . . ?
C20 C21 C22 118.7(6) . . ?
H21 C21 C22 120.7 . . ?
C21 C22 H22 119.9 . . ?
C21 C22 C23 120.2(6) . . ?
H22 C22 C23 119.9 . . ?
C18 C23 C22 123.1(6) . . ?
C18 C23 H23 118.5 . . ?
C22 C23 H23 118.5 . . ?
B C24 C25 125.9(5) . . ?
B C24 C29 117.6(5) . . ?
C25 C24 C29 116.4(5) . . ?
C24 C25 H25 119.0 . . ?
C24 C25 C26 122.1(5) . . ?
H25 C25 C26 119.0 . . ?
C25 C26 H26 120.2 . . ?
C25 C26 C27 119.7(6) . . ?
H26 C26 C27 120.2 . . ?
C26 C27 H27 120.5 . . ?
C26 C27 C28 118.9(6) . . ?
H27 C27 C28 120.5 . . ?
C27 C28 H28 119.4 . . ?
C27 C28 C29 121.2(6) . . ?
H28 C28 C29 119.4 . . ?
C24 C29 C28 121.7(6) . . ?
C24 C29 H29 119.2 . . ?
C28 C29 H29 119.2 . . ?
C5 C30 C31 120.6(4) . . ?
C5 C30 C35 121.0(4) . . ?
C31 C30 C35 118.4(4) . . ?
C30 C31 H31 119.7 . . ?
C30 C31 C32 120.6(5) . . ?
H31 C31 C32 119.7 . . ?
C31 C32 H32 119.4 . . ?
C31 C32 C33 121.1(4) . . ?
H32 C32 C33 119.4 . . ?
P C33 C32 117.5(3) . . ?
P C33 C34 124.1(4) . . ?
C32 C33 C34 118.4(4) . . ?
C33 C34 H34 119.9 . . ?
C33 C34 C35 120.2(4) . . ?
H34 C34 C35 119.9 . . ?
C30 C35 C34 121.2(4) . . ?
C30 C35 H35 119.4 . . ?
C34 C35 H35 119.4 . . ?
P C36 C37 119.6(4) . . ?
P C36 C41 122.1(4) . . ?
C37 C36 C41 118.3(5) . . ?
C36 C37 H37 119.6 . . ?
C36 C37 C38 120.9(5) . . ?
H37 C37 C38 119.6 . . ?
C37 C38 H38 120.0 . . ?
C37 C38 C39 120.1(6) . . ?
H38 C38 C39 120.0 . . ?
C38 C39 H39 120.0 . . ?
C38 C39 C40 119.9(6) . . ?
H39 C39 C40 120.0 . . ?
C39 C40 H40 119.9 . . ?
C39 C40 C41 120.2(6) . . ?
H40 C40 C41 119.9 . . ?
C36 C41 C40 120.6(6) . . ?
C36 C41 H41 119.7 . . ?
C40 C41 H41 119.7 . . ?
P C42 C43 117.0(4) . . ?
P C42 C47 124.9(4) . . ?
C43 C42 C47 118.1(5) . . ?
C42 C43 H43 119.4 . . ?
C42 C43 C44 121.3(6) . . ?
H43 C43 C44 119.4 . . ?
C43 C44 H44 120.4 . . ?
C43 C44 C45 119.1(6) . . ?
H44 C44 C45 120.4 . . ?
C44 C45 H45 119.7 . . ?
C44 C45 C46 120.5(6) . . ?
H45 C45 C46 119.7 . . ?
C45 C46 H46 119.8 . . ?
C45 C46 C47 120.4(6) . . ?
H46 C46 C47 119.8 . . ?
C42 C47 C46 120.5(6) . . ?
C42 C47 H47 119.7 . . ?
C46 C47 H47 119.7 . . ?
O C48 H48A 108.8 . . ?
O C48 H48B 108.8 . . ?
O C48 C49 113.7(10) . . ?
H48A C48 H48B 107.7 . . ?
H48A C48 C49 108.8 . . ?
H48B C48 C49 108.8 . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
O C48' H48C 109.5 . . ?
O C48' H48D 109.5 . . ?
O C48' C49' 110.6(18) . . ?
H48C C48' H48D 108.1 . . ?
H48C C48' C49' 109.5 . . ?
H48D C48' C49' 109.5 . . ?
C48' C49' H49D 109.5 . . ?
C48' C49' H49E 109.5 . . ?
C48' C49' H49F 109.5 . . ?
H49D C49' H49E 109.5 . . ?
H49D C49' H49F 109.5 . . ?
H49E C49' H49F 109.5 . . ?

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
C6 N2 B N1 14.5(6) . . . . ?
C6 N2 B C18 -99.9(5) . . . . ?
C6 N2 B C24 129.1(4) . . . . ?
C9 N2 B N1 -171.2(4) . . . . ?
C9 N2 B C18 74.4(6) . . . . ?
C9 N2 B C24 -56.5(6) . . . . ?
C1 N1 B N2 177.8(4) . . . . ?
C1 N1 B C18 -66.4(6) . . . . ?
C1 N1 B C24 63.1(6) . . . . ?
C4 N1 B N2 -18.5(6) . . . . ?
C4 N1 B C18 97.3(5) . . . . ?
C4 N1 B C24 -133.2(5) . . . . ?
B N1 C1 C2 166.0(4) . . . . ?
B N1 C1 C10 -11.2(7) . . . . ?
C4 N1 C1 C2 0.0(5) . . . . ?
C4 N1 C1 C10 -177.3(4) . . . . ?
N1 C1 C2 C3 -0.1(5) . . . . ?
N1 C1 C2 C11 179.3(4) . . . . ?
C10 C1 C2 C3 177.0(5) . . . . ?
C10 C1 C2 C11 -3.6(8) . . . . ?
C1 C2 C3 C4 0.2(5) . . . . ?
C1 C2 C3 C13 -179.3(5) . . . . ?
C11 C2 C3 C4 -179.2(5) . . . . ?
C11 C2 C3 C13 1.3(8) . . . . ?
B N1 C4 C3 -166.1(4) . . . . ?
B N1 C4 C5 13.7(7) . . . . ?
C1 N1 C4 C3 0.1(5) . . . . ?
C1 N1 C4 C5 179.9(4) . . . . ?
C2 C3 C4 N1 -0.2(5) . . . . ?
C2 C3 C4 C5 -179.9(5) . . . . ?
C13 C3 C4 N1 179.3(5) . . . . ?
C13 C3 C4 C5 -0.4(9) . . . . ?
N1 C4 C5 C6 -1.4(7) . . . . ?
N1 C4 C5 C30 178.2(4) . . . . ?
C3 C4 C5 C6 178.3(5) . . . . ?
C3 C4 C5 C30 -2.0(7) . . . . ?
C4 C5 C6 N2 -2.5(7) . . . . ?
C4 C5 C6 C7 174.4(5) . . . . ?
C30 C5 C6 N2 177.9(4) . . . . ?
C30 C5 C6 C7 -5.3(7) . . . . ?
B N2 C6 C5 -5.8(7) . . . . ?
B N2 C6 C7 176.7(4) . . . . ?
C9 N2 C6 C5 179.0(4) . . . . ?
C9 N2 C6 C7 1.4(5) . . . . ?
N2 C6 C7 C8 -1.0(5) . . . . ?
N2 C6 C7 C14 -179.4(5) . . . . ?
C5 C6 C7 C8 -178.1(5) . . . . ?
C5 C6 C7 C14 3.5(9) . . . . ?
C6 C7 C8 C9 0.1(6) . . . . ?
C6 C7 C8 C15 -178.1(5) . . . . ?
C14 C7 C8 C9 178.6(5) . . . . ?
C14 C7 C8 C15 0.4(9) . . . . ?
B N2 C9 C8 -176.5(4) . . . . ?
B N2 C9 C17 3.0(8) . . . . ?
C6 N2 C9 C8 -1.4(6) . . . . ?
C6 N2 C9 C17 178.2(5) . . . . ?
C7 C8 C9 N2 0.8(6) . . . . ?
C7 C8 C9 C17 -178.8(5) . . . . ?
C15 C8 C9 N2 179.1(5) . . . . ?
C15 C8 C9 C17 -0.5(9) . . . . ?
C1 C2 C11 C12 -96.8(6) . . . . ?
C3 C2 C11 C12 82.5(7) . . . . ?
C7 C8 C15 C16 -107.8(6) . . . . ?
C9 C8 C15 C16 74.3(7) . . . . ?
N1 B C18 C19 -27.8(6) . . . . ?
N1 B C18 C23 154.4(5) . . . . ?
N2 B C18 C19 85.0(6) . . . . ?
N2 B C18 C23 -92.9(6) . . . . ?
C24 B C18 C19 -150.5(5) . . . . ?
C24 B C18 C23 31.7(8) . . . . ?
B C18 C19 C20 -177.7(6) . . . . ?
C23 C18 C19 C20 0.4(9) . . . . ?
C18 C19 C20 C21 -1.4(10) . . . . ?
C19 C20 C21 C22 1.1(11) . . . . ?
C20 C21 C22 C23 0.1(11) . . . . ?
C21 C22 C23 C18 -1.2(11) . . . . ?
B C18 C23 C22 178.8(6) . . . . ?
C19 C18 C23 C22 0.9(9) . . . . ?
N1 B C24 C25 -109.2(5) . . . . ?
N1 B C24 C29 67.8(6) . . . . ?
N2 B C24 C25 138.2(5) . . . . ?
N2 B C24 C29 -44.8(6) . . . . ?
C18 B C24 C25 13.1(8) . . . . ?
C18 B C24 C29 -169.9(5) . . . . ?
B C24 C25 C26 176.3(5) . . . . ?
C29 C24 C25 C26 -0.8(8) . . . . ?
C24 C25 C26 C27 0.8(9) . . . . ?
C25 C26 C27 C28 0.3(9) . . . . ?
C26 C27 C28 C29 -1.4(11) . . . . ?
C27 C28 C29 C24 1.5(11) . . . . ?
B C24 C29 C28 -177.6(6) . . . . ?
C25 C24 C29 C28 -0.3(9) . . . . ?
C4 C5 C30 C31 88.8(6) . . . . ?
C4 C5 C30 C35 -89.7(6) . . . . ?
C6 C5 C30 C31 -91.5(6) . . . . ?
C6 C5 C30 C35 90.0(6) . . . . ?
C5 C30 C31 C32 -177.0(5) . . . . ?
C35 C30 C31 C32 1.5(8) . . . . ?
C30 C31 C32 C33 0.2(8) . . . . ?
C31 C32 C33 P 179.3(4) . . . . ?
C31 C32 C33 C34 -1.6(8) . . . . ?
Cu P C33 C32 39.1(4) . . . . ?
Cu P C33 C34 -139.9(4) . . . . ?
C36 P C33 C32 167.3(4) . . . . ?
C36 P C33 C34 -11.7(5) . . . . ?
C42 P C33 C32 -86.8(4) . . . . ?
C42 P C33 C34 94.2(4) . . . . ?
P C33 C34 C35 -179.7(4) . . . . ?
C32 C33 C34 C35 1.3(7) . . . . ?
C33 C34 C35 C30 0.5(8) . . . . ?
C5 C30 C35 C34 176.7(5) . . . . ?
C31 C30 C35 C34 -1.8(8) . . . . ?
Cu P C36 C37 14.2(4) . . . . ?
Cu P C36 C41 -165.5(3) . . . . ?
C33 P C36 C37 -110.6(4) . . . . ?
C33 P C36 C41 69.8(4) . . . . ?
C42 P C36 C37 140.2(4) . . . . ?
C42 P C36 C41 -39.5(4) . . . . ?
P C36 C37 C38 -179.2(4) . . . . ?
C41 C36 C37 C38 0.5(7) . . . . ?
C36 C37 C38 C39 -1.8(8) . . . . ?
C37 C38 C39 C40 2.3(8) . . . . ?
C38 C39 C40 C41 -1.5(9) . . . . ?
C39 C40 C41 C36 0.2(8) . . . . ?
P C36 C41 C40 180.0(4) . . . . ?
C37 C36 C41 C40 0.3(7) . . . . ?
Cu P C42 C43 63.0(4) . . . . ?
Cu P C42 C47 -115.8(5) . . . . ?
C33 P C42 C43 -173.6(4) . . . . ?
C33 P C42 C47 7.6(6) . . . . ?
C36 P C42 C43 -64.1(4) . . . . ?
C36 P C42 C47 117.1(5) . . . . ?
P C42 C43 C44 -179.1(5) . . . . ?
C47 C42 C43 C44 -0.2(9) . . . . ?
C42 C43 C44 C45 -0.1(10) . . . . ?
C43 C44 C45 C46 -0.2(12) . . . . ?
C44 C45 C46 C47 0.8(13) . . . . ?
P C42 C47 C46 179.6(6) . . . . ?
C43 C42 C47 C46 0.8(10) . . . . ?
C45 C46 C47 C42 -1.1(13) . . . . ?
Cu O C48 C49 -154.2(14) . . . . ?
C48' O C48 C49 22(3) . . . . ?
Cu O C48' C49' -9(12) . . . . ?
C48 O C48' C49' -25(3) . . . . ?

_refine_diff_density_max         0.388
_refine_diff_density_min         -0.411
_refine_diff_density_rms         0.069

_shelxl_version_number           2014-3



_database_code_depnum_ccdc_archive 'CCDC 987388'
#######################################################################
#
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#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_ljh41

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C47 H46 B N2 P'
_chemical_formula_sum            'C47 H46 B N2 P'
_chemical_formula_weight         680.64

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0029 0.0015 '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 0.0014 0.0006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0057 0.0031 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.0833 0.0894 '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        'I 2/a'
_space_group_name_Hall           '-I 2ya'

_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, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   29.596(7)
_cell_length_b                   8.231(2)
_cell_length_c                   31.073(12)
_cell_angle_alpha                90
_cell_angle_beta                 102.186(2)
_cell_angle_gamma                90
_cell_volume                     7399(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    8682
_cell_measurement_theta_min      2.77
_cell_measurement_theta_max      24.73

_exptl_crystal_description       lath
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.222
_exptl_crystal_F_000             2896
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.010
_exptl_absorpt_coefficient_mu    0.075
_shelx_estimated_absorpt_T_min   0.992
_shelx_estimated_absorpt_T_max   0.999
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.6889
_diffrn_radiation_type           synchrotron
_diffrn_source                   'Diamond beamline I19'
_diffrn_measurement_device_type  'Rigaku Saturn 724+ on kappa diffractometer'
_diffrn_measurement_method       'wide-frame ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            28804
_diffrn_reflns_av_unetI/netI     0.0523
_diffrn_reflns_av_R_equivalents  0.0601
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_theta_min         1.300
_diffrn_reflns_theta_max         24.759
_diffrn_reflns_theta_full        24.415
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measured_fraction_theta_full 0.973
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_Laue_measured_fraction_full 0.973
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_point_group_measured_fraction_full 0.973
_reflns_number_total             6727
_reflns_number_gt                5014
_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       'Rigaku CrystalClear'
_computing_cell_refinement       'Bruker APEX2'
_computing_data_reduction        'Bruker APEX2'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  SHELXL-2013
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL and local programs'

_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)+(0.0465P)²+5.7419P]
 where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0080(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         6727
_refine_ls_number_parameters     467
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0681
_refine_ls_R_factor_gt           0.0457
_refine_ls_wR_factor_ref         0.1133
_refine_ls_wR_factor_gt          0.1050
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_restrained_S_all      1.065
_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
P P 0.67786(2) 0.67495(6) 0.14062(2) 0.02600(16) Uani 1 1 d . . . . .
B B 0.59713(8) 0.4992(3) 0.40222(7) 0.0242(5) Uani 1 1 d . . . . .
N1 N 0.60212(5) 0.36123(18) 0.36876(5) 0.0227(4) Uani 1 1 d . . . . .
N2 N 0.63170(5) 0.63713(18) 0.39427(5) 0.0236(4) Uani 1 1 d . . . . .
C1 C 0.58286(7) 0.2118(2) 0.36605(6) 0.0245(4) Uani 1 1 d . . . . .
C2 C 0.58448(7) 0.1394(2) 0.32523(6) 0.0255(4) Uani 1 1 d . . . . .
C3 C 0.60529(7) 0.2496(2) 0.30205(6) 0.0250(4) Uani 1 1 d . . . . .
C4 C 0.61556(7) 0.3905(2) 0.32889(6) 0.0230(4) Uani 1 1 d . . . . .
C5 C 0.63442(6) 0.5404(2) 0.32133(6) 0.0228(4) Uani 1 1 d . . . . .
C6 C 0.64335(6) 0.6613(2) 0.35321(6) 0.0225(4) Uani 1 1 d . . . . .
C7 C 0.66592(7) 0.8145(2) 0.35399(6) 0.0251(4) Uani 1 1 d . . . . .
C8 C 0.66823(7) 0.8787(2) 0.39533(6) 0.0260(4) Uani 1 1 d . . . . .
C9 C 0.64693(7) 0.7673(2) 0.41930(6) 0.0250(4) Uani 1 1 d . . . . .
C10 C 0.56184(8) 0.1401(2) 0.40092(6) 0.0311(5) Uani 1 1 d . . . . .
H10A H 0.5853 0.1310 0.4282 0.047 Uiso 1 1 calc R U . . .
H10B H 0.5497 0.0320 0.3917 0.047 Uiso 1 1 calc R U . . .
H10C H 0.5366 0.2100 0.4059 0.047 Uiso 1 1 calc R U . . .
C11 C 0.56388(7) -0.0226(2) 0.30993(6) 0.0287(5) Uani 1 1 d . . . . .
H11A H 0.5668 -0.0962 0.3356 0.034 Uiso 1 1 calc R U . . .
H11B H 0.5814 -0.0709 0.2893 0.034 Uiso 1 1 calc R U . . .
C12 C 0.51327(7) -0.0092(3) 0.28718(7) 0.0371(5) Uani 1 1 d . . . . .
H12A H 0.5013 -0.1172 0.2775 0.056 Uiso 1 1 calc R U . . .
H12B H 0.5103 0.0625 0.2616 0.056 Uiso 1 1 calc R U . . .
H12C H 0.4956 0.0357 0.3078 0.056 Uiso 1 1 calc R U . . .
C13 C 0.61572(7) 0.2204(2) 0.25764(6) 0.0311(5) Uani 1 1 d . . . . .
H13A H 0.6105 0.1056 0.2497 0.047 Uiso 1 1 calc R U . . .
H13B H 0.6481 0.2482 0.2583 0.047 Uiso 1 1 calc R U . . .
H13C H 0.5955 0.2881 0.2358 0.047 Uiso 1 1 calc R U . . .
C14 C 0.68539(7) 0.8944(2) 0.31863(6) 0.0298(5) Uani 1 1 d . . . . .
H14A H 0.6880 1.0116 0.3241 0.045 Uiso 1 1 calc R U . . .
H14B H 0.6649 0.8746 0.2900 0.045 Uiso 1 1 calc R U . . .
H14C H 0.7160 0.8492 0.3186 0.045 Uiso 1 1 calc R U . . .
C15 C 0.69113(7) 1.0331(2) 0.41370(7) 0.0324(5) Uani 1 1 d . . . . .
H15A H 0.6740 1.0793 0.4350 0.039 Uiso 1 1 calc R U . . .
H15B H 0.6896 1.1125 0.3895 0.039 Uiso 1 1 calc R U . . .
C16 C 0.74126(8) 1.0079(3) 0.43649(7) 0.0418(6) Uani 1 1 d . . . . .
H16A H 0.7539 1.1098 0.4502 0.063 Uiso 1 1 calc R U . . .
H16B H 0.7591 0.9737 0.4148 0.063 Uiso 1 1 calc R U . . .
H16C H 0.7431 0.9238 0.4591 0.063 Uiso 1 1 calc R U . . .
C17 C 0.64353(8) 0.7925(2) 0.46609(6) 0.0321(5) Uani 1 1 d . . . . .
H17A H 0.6197 0.7205 0.4731 0.048 Uiso 1 1 calc R U . . .
H17B H 0.6353 0.9058 0.4703 0.048 Uiso 1 1 calc R U . . .
H17C H 0.6734 0.7676 0.4855 0.048 Uiso 1 1 calc R U . . .
C18 C 0.64454(7) 0.5731(2) 0.27707(6) 0.0240(4) Uani 1 1 d . . . . .
C19 C 0.60883(7) 0.6218(2) 0.24294(6) 0.0269(4) Uani 1 1 d . . . . .
H19 H 0.5785 0.6335 0.2481 0.032 Uiso 1 1 calc R U . . .
C20 C 0.61704(7) 0.6536(2) 0.20154(6) 0.0270(4) Uani 1 1 d . . . . .
H20 H 0.5922 0.6863 0.1785 0.032 Uiso 1 1 calc R U . . .
C21 C 0.66107(7) 0.6383(2) 0.19320(6) 0.0254(4) Uani 1 1 d . . . . .
C22 C 0.69663(7) 0.5870(2) 0.22762(6) 0.0276(4) Uani 1 1 d . . . . .
H22 H 0.7269 0.5736 0.2225 0.033 Uiso 1 1 calc R U . . .
C23 C 0.68841(7) 0.5554(2) 0.26892(6) 0.0265(4) Uani 1 1 d . . . . .
H23 H 0.7131 0.5213 0.2919 0.032 Uiso 1 1 calc R U . . .
C24 C 0.69713(7) 0.8871(2) 0.14669(6) 0.0261(4) Uani 1 1 d . . . . .
C25 C 0.68217(7) 1.0013(3) 0.17379(6) 0.0323(5) Uani 1 1 d . . . . .
H25 H 0.6608 0.9699 0.1912 0.039 Uiso 1 1 calc R U . . .
C26 C 0.69811(8) 1.1599(3) 0.17561(7) 0.0356(5) Uani 1 1 d . . . . .
H26 H 0.6873 1.2369 0.1939 0.043 Uiso 1 1 calc R U . . .
C27 C 0.72963(7) 1.2065(3) 0.15097(7) 0.0336(5) Uani 1 1 d . . . . .
H27 H 0.7402 1.3156 0.1520 0.040 Uiso 1 1 calc R U . . .
C28 C 0.74567(7) 1.0938(2) 0.12491(6) 0.0312(5) Uani 1 1 d . . . . .
H28 H 0.7679 1.1249 0.1085 0.037 Uiso 1 1 calc R U . . .
C29 C 0.72949(7) 0.9360(2) 0.12259(6) 0.0289(5) Uani 1 1 d . . . . .
H29 H 0.7406 0.8597 0.1043 0.035 Uiso 1 1 calc R U . . .
C30 C 0.62286(7) 0.6908(2) 0.10099(6) 0.0268(4) Uani 1 1 d . . . . .
C31 C 0.61223(7) 0.5681(2) 0.06995(6) 0.0310(5) Uani 1 1 d . . . . .
H31 H 0.6333 0.4809 0.0703 0.037 Uiso 1 1 calc R U . . .
C32 C 0.57154(8) 0.5702(3) 0.03858(7) 0.0366(5) Uani 1 1 d . . . . .
H32 H 0.5650 0.4858 0.0173 0.044 Uiso 1 1 calc R U . . .
C33 C 0.54043(8) 0.6952(3) 0.03815(7) 0.0363(5) Uani 1 1 d . . . . .
H33 H 0.5123 0.6963 0.0168 0.044 Uiso 1 1 calc R U . . .
C34 C 0.55029(8) 0.8191(3) 0.06889(7) 0.0361(5) Uani 1 1 d . . . . .
H34 H 0.5288 0.9048 0.0688 0.043 Uiso 1 1 calc R U . . .
C35 C 0.59142(7) 0.8177(2) 0.09969(6) 0.0314(5) Uani 1 1 d . . . . .
H35 H 0.5984 0.9043 0.1202 0.038 Uiso 1 1 calc R U . . .
C36 C 0.54487(7) 0.5706(2) 0.38831(6) 0.0259(4) Uani 1 1 d . . . . .
C37 C 0.51343(7) 0.5180(3) 0.35095(6) 0.0301(5) Uani 1 1 d . . . . .
H37 H 0.5226 0.4345 0.3335 0.036 Uiso 1 1 calc R U . . .
C38 C 0.46945(8) 0.5821(3) 0.33823(7) 0.0384(5) Uani 1 1 d . . . . .
H38 H 0.4490 0.5416 0.3127 0.046 Uiso 1 1 calc R U . . .
C39 C 0.45520(8) 0.7052(3) 0.36262(7) 0.0371(5) Uani 1 1 d . . . . .
H39 H 0.4251 0.7502 0.3539 0.045 Uiso 1 1 calc R U . . .
C40 C 0.48511(8) 0.7616(3) 0.39956(7) 0.0363(5) Uani 1 1 d . . . . .
H40 H 0.4758 0.8464 0.4165 0.044 Uiso 1 1 calc R U . . .
C41 C 0.52893(7) 0.6948(2) 0.41210(7) 0.0313(5) Uani 1 1 d . . . . .
H41 H 0.5490 0.7350 0.4379 0.038 Uiso 1 1 calc R U . . .
C42 C 0.61354(7) 0.4346(2) 0.45213(6) 0.0255(4) Uani 1 1 d . . . . .
C43 C 0.58429(8) 0.4141(2) 0.48131(6) 0.0299(5) Uani 1 1 d . . . . .
H43 H 0.5522 0.4338 0.4714 0.036 Uiso 1 1 calc R U . . .
C44 C 0.60084(8) 0.3654(3) 0.52470(6) 0.0357(5) Uani 1 1 d . . . . .
H44 H 0.5800 0.3502 0.5438 0.043 Uiso 1 1 calc R U . . .
C45 C 0.64712(8) 0.3394(3) 0.53986(7) 0.0397(6) Uani 1 1 d . . . . .
H45 H 0.6586 0.3089 0.5697 0.048 Uiso 1 1 calc R U . . .
C46 C 0.67707(8) 0.3577(3) 0.51164(7) 0.0370(5) Uani 1 1 d . . . . .
H46 H 0.7092 0.3394 0.5219 0.044 Uiso 1 1 calc R U . . .
C47 C 0.66019(8) 0.4027(2) 0.46839(6) 0.0311(5) Uani 1 1 d . . . . .
H47 H 0.6811 0.4121 0.4491 0.037 Uiso 1 1 calc R U . . .


_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
P C21 1.8302(19) . ?
P C24 1.834(2) . ?
P C30 1.827(2) . ?
B N1 1.568(2) . ?
B N2 1.582(3) . ?
B C36 1.626(3) . ?
B C42 1.614(3) . ?
N1 C1 1.351(2) . ?
N1 C4 1.400(2) . ?
N2 C6 1.404(2) . ?
N2 C9 1.345(2) . ?
C1 C2 1.411(3) . ?
C1 C10 1.481(3) . ?
C2 C3 1.381(3) . ?
C2 C11 1.501(3) . ?
C3 C4 1.423(3) . ?
C3 C13 1.496(3) . ?
C4 C5 1.395(3) . ?
C5 C6 1.390(3) . ?
C5 C18 1.492(2) . ?
C6 C7 1.425(3) . ?
C7 C8 1.377(3) . ?
C7 C14 1.496(3) . ?
C8 C9 1.411(3) . ?
C8 C15 1.495(3) . ?
C9 C17 1.493(3) . ?
C10 H10A 0.980 . ?
C10 H10B 0.980 . ?
C10 H10C 0.980 . ?
C11 H11A 0.990 . ?
C11 H11B 0.990 . ?
C11 C12 1.519(3) . ?
C12 H12A 0.980 . ?
C12 H12B 0.980 . ?
C12 H12C 0.980 . ?
C13 H13A 0.980 . ?
C13 H13B 0.980 . ?
C13 H13C 0.980 . ?
C14 H14A 0.980 . ?
C14 H14B 0.980 . ?
C14 H14C 0.980 . ?
C15 H15A 0.990 . ?
C15 H15B 0.990 . ?
C15 C16 1.517(3) . ?
C16 H16A 0.980 . ?
C16 H16B 0.980 . ?
C16 H16C 0.980 . ?
C17 H17A 0.980 . ?
C17 H17B 0.980 . ?
C17 H17C 0.980 . ?
C18 C19 1.389(3) . ?
C18 C23 1.382(3) . ?
C19 H19 0.950 . ?
C19 C20 1.383(3) . ?
C20 H20 0.950 . ?
C20 C21 1.387(3) . ?
C21 C22 1.398(3) . ?
C22 H22 0.950 . ?
C22 C23 1.381(3) . ?
C23 H23 0.950 . ?
C24 C25 1.395(3) . ?
C24 C29 1.394(3) . ?
C25 H25 0.950 . ?
C25 C26 1.386(3) . ?
C26 H26 0.950 . ?
C26 C27 1.380(3) . ?
C27 H27 0.950 . ?
C27 C28 1.380(3) . ?
C28 H28 0.950 . ?
C28 C29 1.381(3) . ?
C29 H29 0.950 . ?
C30 C31 1.386(3) . ?
C30 C35 1.394(3) . ?
C31 H31 0.950 . ?
C31 C32 1.380(3) . ?
C32 H32 0.950 . ?
C32 C33 1.378(3) . ?
C33 H33 0.950 . ?
C33 C34 1.386(3) . ?
C34 H34 0.950 . ?
C34 C35 1.381(3) . ?
C35 H35 0.950 . ?
C36 C37 1.395(3) . ?
C36 C41 1.400(3) . ?
C37 H37 0.950 . ?
C37 C38 1.383(3) . ?
C38 H38 0.950 . ?
C38 C39 1.383(3) . ?
C39 H39 0.950 . ?
C39 C40 1.374(3) . ?
C40 H40 0.950 . ?
C40 C41 1.386(3) . ?
C41 H41 0.950 . ?
C42 C43 1.389(3) . ?
C42 C47 1.391(3) . ?
C43 H43 0.950 . ?
C43 C44 1.393(3) . ?
C44 H44 0.950 . ?
C44 C45 1.368(3) . ?
C45 H45 0.950 . ?
C45 C46 1.381(3) . ?
C46 H46 0.950 . ?
C46 C47 1.382(3) . ?
C47 H47 0.950 . ?

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
C21 P C24 101.66(9) . . ?
C21 P C30 104.03(9) . . ?
C24 P C30 102.40(9) . . ?
N1 B N2 105.17(15) . . ?
N1 B C36 107.65(15) . . ?
N1 B C42 110.33(15) . . ?
N2 B C36 108.02(15) . . ?
N2 B C42 108.24(15) . . ?
C36 B C42 116.80(16) . . ?
B N1 C1 127.11(15) . . ?
B N1 C4 123.14(15) . . ?
C1 N1 C4 107.24(15) . . ?
B N2 C6 122.31(14) . . ?
B N2 C9 129.08(15) . . ?
C6 N2 C9 107.20(15) . . ?
N1 C1 C2 110.28(16) . . ?
N1 C1 C10 123.63(16) . . ?
C2 C1 C10 126.06(17) . . ?
C1 C2 C3 107.16(17) . . ?
C1 C2 C11 124.84(17) . . ?
C3 C2 C11 127.87(17) . . ?
C2 C3 C4 107.03(16) . . ?
C2 C3 C13 125.24(17) . . ?
C4 C3 C13 127.71(17) . . ?
N1 C4 C3 108.25(16) . . ?
N1 C4 C5 119.99(16) . . ?
C3 C4 C5 131.75(17) . . ?
C4 C5 C6 122.44(16) . . ?
C4 C5 C18 118.69(16) . . ?
C6 C5 C18 118.86(16) . . ?
N2 C6 C5 119.99(16) . . ?
N2 C6 C7 108.31(15) . . ?
C5 C6 C7 131.60(17) . . ?
C6 C7 C8 106.64(16) . . ?
C6 C7 C14 128.91(17) . . ?
C8 C7 C14 124.42(18) . . ?
C7 C8 C9 107.66(17) . . ?
C7 C8 C15 127.69(18) . . ?
C9 C8 C15 124.56(17) . . ?
N2 C9 C8 110.18(16) . . ?
N2 C9 C17 126.18(17) . . ?
C8 C9 C17 123.63(17) . . ?
C1 C10 H10A 109.5 . . ?
C1 C10 H10B 109.5 . . ?
C1 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C2 C11 H11A 109.2 . . ?
C2 C11 H11B 109.2 . . ?
C2 C11 C12 112.19(17) . . ?
H11A C11 H11B 107.9 . . ?
H11A C11 C12 109.2 . . ?
H11B C11 C12 109.2 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C3 C13 H13A 109.5 . . ?
C3 C13 H13B 109.5 . . ?
C3 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C7 C14 H14A 109.5 . . ?
C7 C14 H14B 109.5 . . ?
C7 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C8 C15 H15A 109.1 . . ?
C8 C15 H15B 109.1 . . ?
C8 C15 C16 112.44(17) . . ?
H15A C15 H15B 107.8 . . ?
H15A C15 C16 109.1 . . ?
H15B C15 C16 109.1 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C9 C17 H17A 109.5 . . ?
C9 C17 H17B 109.5 . . ?
C9 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C5 C18 C19 119.17(17) . . ?
C5 C18 C23 121.93(17) . . ?
C19 C18 C23 118.90(17) . . ?
C18 C19 H19 119.7 . . ?
C18 C19 C20 120.65(19) . . ?
H19 C19 C20 119.7 . . ?
C19 C20 H20 119.6 . . ?
C19 C20 C21 120.86(18) . . ?
H20 C20 C21 119.6 . . ?
P C21 C20 126.49(14) . . ?
P C21 C22 115.48(15) . . ?
C20 C21 C22 118.02(17) . . ?
C21 C22 H22 119.5 . . ?
C21 C22 C23 121.06(18) . . ?
H22 C22 C23 119.5 . . ?
C18 C23 C22 120.49(18) . . ?
C18 C23 H23 119.8 . . ?
C22 C23 H23 119.8 . . ?
P C24 C25 124.90(15) . . ?
P C24 C29 116.97(15) . . ?
C25 C24 C29 118.12(18) . . ?
C24 C25 H25 119.6 . . ?
C24 C25 C26 120.74(19) . . ?
H25 C25 C26 119.6 . . ?
C25 C26 H26 119.9 . . ?
C25 C26 C27 120.22(19) . . ?
H26 C26 C27 119.9 . . ?
C26 C27 H27 120.1 . . ?
C26 C27 C28 119.7(2) . . ?
H27 C27 C28 120.1 . . ?
C27 C28 H28 119.8 . . ?
C27 C28 C29 120.31(19) . . ?
H28 C28 C29 119.8 . . ?
C24 C29 C28 120.88(19) . . ?
C24 C29 H29 119.6 . . ?
C28 C29 H29 119.6 . . ?
P C30 C31 117.14(15) . . ?
P C30 C35 124.58(15) . . ?
C31 C30 C35 118.28(18) . . ?
C30 C31 H31 119.4 . . ?
C30 C31 C32 121.2(2) . . ?
H31 C31 C32 119.4 . . ?
C31 C32 H32 120.1 . . ?
C31 C32 C33 119.9(2) . . ?
H32 C32 C33 120.1 . . ?
C32 C33 H33 120.0 . . ?
C32 C33 C34 120.0(2) . . ?
H33 C33 C34 120.0 . . ?
C33 C34 H34 120.0 . . ?
C33 C34 C35 119.9(2) . . ?
H34 C34 C35 120.0 . . ?
C30 C35 C34 120.77(19) . . ?
C30 C35 H35 119.6 . . ?
C34 C35 H35 119.6 . . ?
B C36 C37 122.63(17) . . ?
B C36 C41 122.09(17) . . ?
C37 C36 C41 115.23(19) . . ?
C36 C37 H37 118.6 . . ?
C36 C37 C38 122.8(2) . . ?
H37 C37 C38 118.6 . . ?
C37 C38 H38 120.0 . . ?
C37 C38 C39 120.0(2) . . ?
H38 C38 C39 120.0 . . ?
C38 C39 H39 120.4 . . ?
C38 C39 C40 119.2(2) . . ?
H39 C39 C40 120.4 . . ?
C39 C40 H40 120.0 . . ?
C39 C40 C41 120.0(2) . . ?
H40 C40 C41 120.0 . . ?
C36 C41 C40 122.7(2) . . ?
C36 C41 H41 118.6 . . ?
C40 C41 H41 118.6 . . ?
B C42 C43 124.36(18) . . ?
B C42 C47 119.03(17) . . ?
C43 C42 C47 116.56(18) . . ?
C42 C43 H43 119.1 . . ?
C42 C43 C44 121.8(2) . . ?
H43 C43 C44 119.1 . . ?
C43 C44 H44 120.0 . . ?
C43 C44 C45 120.0(2) . . ?
H44 C44 C45 120.0 . . ?
C44 C45 H45 120.2 . . ?
C44 C45 C46 119.63(19) . . ?
H45 C45 C46 120.2 . . ?
C45 C46 H46 120.1 . . ?
C45 C46 C47 119.9(2) . . ?
H46 C46 C47 120.1 . . ?
C42 C47 C46 122.1(2) . . ?
C42 C47 H47 119.0 . . ?
C46 C47 H47 119.0 . . ?

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
N2 B N1 C1 173.07(16) . . . . ?
N2 B N1 C4 -27.2(2) . . . . ?
C36 B N1 C1 -71.9(2) . . . . ?
C36 B N1 C4 87.8(2) . . . . ?
C42 B N1 C1 56.6(2) . . . . ?
C42 B N1 C4 -143.74(17) . . . . ?
N1 B N2 C6 28.7(2) . . . . ?
N1 B N2 C9 -166.61(17) . . . . ?
C36 B N2 C6 -86.03(19) . . . . ?
C36 B N2 C9 78.6(2) . . . . ?
C42 B N2 C6 146.64(16) . . . . ?
C42 B N2 C9 -48.7(2) . . . . ?
B N1 C1 C2 163.90(17) . . . . ?
B N1 C1 C10 -14.1(3) . . . . ?
C4 N1 C1 C2 1.6(2) . . . . ?
C4 N1 C1 C10 -176.40(18) . . . . ?
N1 C1 C2 C3 -0.4(2) . . . . ?
N1 C1 C2 C11 -176.43(17) . . . . ?
C10 C1 C2 C3 177.55(19) . . . . ?
C10 C1 C2 C11 1.5(3) . . . . ?
C1 C2 C3 C4 -1.0(2) . . . . ?
C1 C2 C3 C13 177.52(18) . . . . ?
C11 C2 C3 C4 174.92(18) . . . . ?
C11 C2 C3 C13 -6.6(3) . . . . ?
B N1 C4 C3 -165.34(17) . . . . ?
B N1 C4 C5 13.4(3) . . . . ?
C1 N1 C4 C3 -2.2(2) . . . . ?
C1 N1 C4 C5 176.57(17) . . . . ?
C2 C3 C4 N1 1.9(2) . . . . ?
C2 C3 C4 C5 -176.6(2) . . . . ?
C13 C3 C4 N1 -176.49(18) . . . . ?
C13 C3 C4 C5 5.0(3) . . . . ?
N1 C4 C5 C6 4.1(3) . . . . ?
N1 C4 C5 C18 -174.68(16) . . . . ?
C3 C4 C5 C6 -177.44(19) . . . . ?
C3 C4 C5 C18 3.7(3) . . . . ?
C4 C5 C6 N2 -2.5(3) . . . . ?
C4 C5 C6 C7 173.5(2) . . . . ?
C18 C5 C6 N2 176.36(16) . . . . ?
C18 C5 C6 C7 -7.7(3) . . . . ?
B N2 C6 C5 -16.5(3) . . . . ?
B N2 C6 C7 166.67(16) . . . . ?
C9 N2 C6 C5 175.87(17) . . . . ?
C9 N2 C6 C7 -0.9(2) . . . . ?
N2 C6 C7 C8 1.0(2) . . . . ?
N2 C6 C7 C14 179.17(19) . . . . ?
C5 C6 C7 C8 -175.3(2) . . . . ?
C5 C6 C7 C14 2.9(3) . . . . ?
C6 C7 C8 C9 -0.6(2) . . . . ?
C6 C7 C8 C15 176.13(19) . . . . ?
C14 C7 C8 C9 -178.95(18) . . . . ?
C14 C7 C8 C15 -2.2(3) . . . . ?
B N2 C9 C8 -165.94(17) . . . . ?
B N2 C9 C17 15.6(3) . . . . ?
C6 N2 C9 C8 0.5(2) . . . . ?
C6 N2 C9 C17 -177.96(18) . . . . ?
C7 C8 C9 N2 0.1(2) . . . . ?
C7 C8 C9 C17 178.61(18) . . . . ?
C15 C8 C9 N2 -176.83(18) . . . . ?
C15 C8 C9 C17 1.7(3) . . . . ?
C1 C2 C11 C12 86.6(2) . . . . ?
C3 C2 C11 C12 -88.6(2) . . . . ?
C7 C8 C15 C16 -90.0(2) . . . . ?
C9 C8 C15 C16 86.2(2) . . . . ?
C4 C5 C18 C19 81.2(2) . . . . ?
C4 C5 C18 C23 -98.4(2) . . . . ?
C6 C5 C18 C19 -97.7(2) . . . . ?
C6 C5 C18 C23 82.7(2) . . . . ?
C5 C18 C19 C20 179.81(17) . . . . ?
C23 C18 C19 C20 -0.6(3) . . . . ?
C18 C19 C20 C21 -0.3(3) . . . . ?
C19 C20 C21 P 179.85(15) . . . . ?
C19 C20 C21 C22 1.2(3) . . . . ?
C24 P C21 C20 94.26(18) . . . . ?
C24 P C21 C22 -87.07(16) . . . . ?
C30 P C21 C20 -11.86(19) . . . . ?
C30 P C21 C22 166.82(15) . . . . ?
P C21 C22 C23 179.96(15) . . . . ?
C20 C21 C22 C23 -1.2(3) . . . . ?
C21 C22 C23 C18 0.4(3) . . . . ?
C5 C18 C23 C22 -179.86(18) . . . . ?
C19 C18 C23 C22 0.5(3) . . . . ?
C21 P C24 C25 -25.64(19) . . . . ?
C21 P C24 C29 153.66(15) . . . . ?
C30 P C24 C25 81.75(18) . . . . ?
C30 P C24 C29 -98.95(16) . . . . ?
P C24 C25 C26 -178.83(16) . . . . ?
C29 C24 C25 C26 1.9(3) . . . . ?
C24 C25 C26 C27 -0.9(3) . . . . ?
C25 C26 C27 C28 -0.8(3) . . . . ?
C26 C27 C28 C29 1.6(3) . . . . ?
C27 C28 C29 C24 -0.6(3) . . . . ?
P C24 C29 C28 179.53(15) . . . . ?
C25 C24 C29 C28 -1.1(3) . . . . ?
C21 P C30 C31 -112.19(15) . . . . ?
C21 P C30 C35 68.42(18) . . . . ?
C24 P C30 C31 142.25(15) . . . . ?
C24 P C30 C35 -37.14(18) . . . . ?
P C30 C31 C32 -179.70(15) . . . . ?
C35 C30 C31 C32 -0.3(3) . . . . ?
C30 C31 C32 C33 -0.8(3) . . . . ?
C31 C32 C33 C34 0.7(3) . . . . ?
C32 C33 C34 C35 0.5(3) . . . . ?
C33 C34 C35 C30 -1.5(3) . . . . ?
P C30 C35 C34 -179.19(15) . . . . ?
C31 C30 C35 C34 1.4(3) . . . . ?
N1 B C36 C37 -3.7(2) . . . . ?
N1 B C36 C41 179.14(16) . . . . ?
N2 B C36 C37 109.39(19) . . . . ?
N2 B C36 C41 -67.8(2) . . . . ?
C42 B C36 C37 -128.40(19) . . . . ?
C42 B C36 C41 54.4(2) . . . . ?
B C36 C37 C38 -177.86(19) . . . . ?
C41 C36 C37 C38 -0.5(3) . . . . ?
C36 C37 C38 C39 0.8(3) . . . . ?
C37 C38 C39 C40 -0.4(3) . . . . ?
C38 C39 C40 C41 -0.2(3) . . . . ?
C39 C40 C41 C36 0.5(3) . . . . ?
B C36 C41 C40 177.21(18) . . . . ?
C37 C36 C41 C40 -0.1(3) . . . . ?
N1 B C42 C43 -113.4(2) . . . . ?
N1 B C42 C47 69.3(2) . . . . ?
N2 B C42 C43 132.02(19) . . . . ?
N2 B C42 C47 -45.3(2) . . . . ?
C36 B C42 C43 9.9(3) . . . . ?
C36 B C42 C47 -167.37(17) . . . . ?
B C42 C43 C44 -176.84(18) . . . . ?
C47 C42 C43 C44 0.5(3) . . . . ?
C42 C43 C44 C45 1.2(3) . . . . ?
C43 C44 C45 C46 -1.6(3) . . . . ?
C44 C45 C46 C47 0.2(3) . . . . ?
C45 C46 C47 C42 1.6(3) . . . . ?
B C42 C47 C46 175.57(18) . . . . ?
C43 C42 C47 C46 -1.9(3) . . . . ?

_refine_diff_density_max         0.319
_refine_diff_density_min         -0.268
_refine_diff_density_rms         0.045

_shelxl_version_number           2013-2

_database_code_depnum_ccdc_archive 'CCDC 987389'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_ljh54

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C99 H93 Ag B2 F6 N4 O2 P2'
_chemical_formula_sum            'C99 H93 Ag B2 F6 N4 O2 P2'
_chemical_formula_weight         1676.20

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 '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'
Ag Ag 0.1306 4.2820 '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        'I 2/a'
_space_group_name_Hall           '-I 2ya'

_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, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   17.8281(6)
_cell_length_b                   16.4975(4)
_cell_length_c                   28.2893(12)
_cell_angle_alpha                90
_cell_angle_beta                 93.976(5)
_cell_angle_gamma                90
_cell_volume                     8300.4(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    5238
_cell_measurement_theta_min      1.56
_cell_measurement_theta_max      62.10

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.341
_exptl_crystal_F_000             3488
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    2.857
_shelx_estimated_absorpt_T_min   0.690
_shelx_estimated_absorpt_T_max   0.763
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.690
_exptl_absorpt_correction_T_max  0.760
_exptl_absorpt_process_details   
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
(compiled Apr 28 2010,14:27:37)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Enhance Ultra (Cu) X-ray Source'
_diffrn_measurement_device_type  
'Oxford Diffraction Gemini A Ultra diffractometer'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.3968
_diffrn_reflns_number            13509
_diffrn_reflns_av_unetI/netI     0.0634
_diffrn_reflns_av_R_equivalents  0.0417
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         3.103
_diffrn_reflns_theta_max         62.171
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measured_fraction_theta_full 0.854
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_Laue_measured_fraction_full 0.854
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_point_group_measured_fraction_full 0.854
_reflns_number_total             6411
_reflns_number_gt                4535
_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, Oxford Diffraction Ltd.,
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
(compiled Apr 28 2010,14:27:37)
;
_computing_cell_refinement       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
(compiled Apr 28 2010,14:27:37)
;
_computing_data_reduction        
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
(compiled Apr 28 2010,14:27:37)
;
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  SHELXL-2013
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL and local programs'

_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)+(0.0762P)²]
 where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6411
_refine_ls_number_parameters     530
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0742
_refine_ls_R_factor_gt           0.0476
_refine_ls_wR_factor_ref         0.1272
_refine_ls_wR_factor_gt          0.1163
_refine_ls_goodness_of_fit_ref   0.958
_refine_ls_restrained_S_all      0.958
_refine_ls_shift/su_max          0.002
_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
Ag Ag 0.2500 0.59132(3) 0.5000 0.03745(16) Uani 1 2 d S T P . .
P P 0.34976(6) 0.64730(6) 0.45586(3) 0.0309(3) Uani 1 1 d . . . . .
N1 N 0.41104(17) 0.5821(2) 0.17440(10) 0.0293(7) Uani 1 1 d . . . . .
N2 N 0.43288(18) 0.4375(2) 0.19604(10) 0.0304(8) Uani 1 1 d . . . . .
B B 0.4562(3) 0.5042(3) 0.16009(15) 0.0309(11) Uani 1 1 d . . . . .
C1 C 0.3956(2) 0.6512(3) 0.14949(13) 0.0344(10) Uani 1 1 d . . . . .
C2 C 0.3711(2) 0.7120(3) 0.17962(13) 0.0348(10) Uani 1 1 d . . . . .
C3 C 0.3724(2) 0.6808(3) 0.22474(13) 0.0324(9) Uani 1 1 d . . . . .
C4 C 0.3966(2) 0.5984(3) 0.22189(12) 0.0297(9) Uani 1 1 d . . . . .
C5 C 0.3992(2) 0.5352(2) 0.25468(12) 0.0285(9) Uani 1 1 d . . . . .
C6 C 0.4128(2) 0.4549(2) 0.24201(12) 0.0298(9) Uani 1 1 d . . . . .
C7 C 0.4080(2) 0.3802(3) 0.26733(13) 0.0342(10) Uani 1 1 d . . . . .
C8 C 0.4268(2) 0.3194(3) 0.23636(13) 0.0386(10) Uani 1 1 d . . . . .
C9 C 0.4424(2) 0.3562(3) 0.19351(14) 0.0366(10) Uani 1 1 d . . . . .
C10 C 0.4006(3) 0.6603(3) 0.09732(13) 0.0471(12) Uani 1 1 d . . . . .
H10A H 0.4343 0.6187 0.0860 0.071 Uiso 1 1 calc R U . . .
H10B H 0.4204 0.7141 0.0905 0.071 Uiso 1 1 calc R U . . .
H10C H 0.3505 0.6539 0.0812 0.071 Uiso 1 1 calc R U . . .
C11 C 0.3482(3) 0.7965(3) 0.16351(15) 0.0433(11) Uani 1 1 d . . . . .
H11A H 0.3099 0.8171 0.1842 0.052 Uiso 1 1 calc R U . . .
H11B H 0.3245 0.7933 0.1309 0.052 Uiso 1 1 calc R U . . .
C12 C 0.4127(3) 0.8564(3) 0.16422(19) 0.0626(14) Uani 1 1 d . . . . .
H12A H 0.3933 0.9102 0.1551 0.094 Uiso 1 1 calc R U . . .
H12B H 0.4490 0.8389 0.1418 0.094 Uiso 1 1 calc R U . . .
H12C H 0.4375 0.8589 0.1962 0.094 Uiso 1 1 calc R U . . .
C13 C 0.3519(3) 0.7268(3) 0.26798(14) 0.0443(11) Uani 1 1 d . . . . .
H13A H 0.3375 0.7823 0.2590 0.067 Uiso 1 1 calc R U . . .
H13B H 0.3952 0.7282 0.2913 0.067 Uiso 1 1 calc R U . . .
H13C H 0.3097 0.6998 0.2819 0.067 Uiso 1 1 calc R U . . .
C14 C 0.3848(3) 0.3668(3) 0.31668(14) 0.0451(11) Uani 1 1 d . . . . .
H14A H 0.3937 0.3100 0.3257 0.068 Uiso 1 1 calc R U . . .
H14B H 0.3313 0.3794 0.3179 0.068 Uiso 1 1 calc R U . . .
H14C H 0.4144 0.4021 0.3387 0.068 Uiso 1 1 calc R U . . .
C15 C 0.4257(3) 0.2294(3) 0.24476(16) 0.0541(13) Uani 1 1 d . . . . .
H15A H 0.4705 0.2047 0.2317 0.065 Uiso 1 1 calc R U . . .
H15B H 0.4286 0.2190 0.2793 0.065 Uiso 1 1 calc R U . . .
C16 C 0.3563(4) 0.1900(4) 0.2223(2) 0.0841(19) Uani 1 1 d . . . . .
H16A H 0.3600 0.1311 0.2264 0.126 Uiso 1 1 calc R U . . .
H16B H 0.3514 0.2029 0.1885 0.126 Uiso 1 1 calc R U . . .
H16C H 0.3121 0.2101 0.2375 0.126 Uiso 1 1 calc R U . . .
C17 C 0.4706(3) 0.3139(3) 0.15106(14) 0.0454(11) Uani 1 1 d . . . . .
H17A H 0.5177 0.3391 0.1428 0.068 Uiso 1 1 calc R U . . .
H17B H 0.4330 0.3186 0.1242 0.068 Uiso 1 1 calc R U . . .
H17C H 0.4794 0.2565 0.1585 0.068 Uiso 1 1 calc R U . . .
C18 C 0.5456(2) 0.5224(3) 0.16986(14) 0.0409(11) Uani 1 1 d . . . . .
C19 C 0.5914(3) 0.4782(3) 0.20304(16) 0.0561(14) Uani 1 1 d . . . . .
H19 H 0.5697 0.4355 0.2201 0.067 Uiso 1 1 calc R U . . .
C20 C 0.6676(3) 0.4951(5) 0.2117(2) 0.083(2) Uani 1 1 d . . . . .
H20 H 0.6963 0.4631 0.2343 0.100 Uiso 1 1 calc R U . . .
C21 C 0.7023(3) 0.5547(5) 0.1894(2) 0.084(2) Uani 1 1 d . . . . .
H21 H 0.7544 0.5650 0.1960 0.101 Uiso 1 1 calc R U . . .
C22 C 0.6584(3) 0.6021(4) 0.1557(2) 0.081(2) Uani 1 1 d . . . . .
H22 H 0.6810 0.6451 0.1394 0.097 Uiso 1 1 calc R U . . .
C23 C 0.5815(3) 0.5850(3) 0.14652(17) 0.0556(13) Uani 1 1 d . . . . .
H23 H 0.5530 0.6168 0.1238 0.067 Uiso 1 1 calc R U . . .
C24 C 0.4288(2) 0.4742(2) 0.10701(12) 0.0307(9) Uani 1 1 d . . . . .
C25 C 0.3532(2) 0.4571(3) 0.09607(14) 0.0370(10) Uani 1 1 d . . . . .
H25 H 0.3181 0.4682 0.1190 0.044 Uiso 1 1 calc R U . . .
C26 C 0.3270(3) 0.4245(3) 0.05280(14) 0.0422(11) Uani 1 1 d . . . . .
H26 H 0.2751 0.4129 0.0464 0.051 Uiso 1 1 calc R U . . .
C27 C 0.3779(3) 0.4091(3) 0.01900(14) 0.0466(11) Uani 1 1 d . . . . .
H27 H 0.3607 0.3869 -0.0108 0.056 Uiso 1 1 calc R U . . .
C28 C 0.4524(3) 0.4255(3) 0.02817(14) 0.0406(11) Uani 1 1 d . . . . .
H28 H 0.4870 0.4147 0.0049 0.049 Uiso 1 1 calc R U . . .
C29 C 0.4776(2) 0.4583(3) 0.07186(13) 0.0350(10) Uani 1 1 d . . . . .
H29 H 0.5296 0.4700 0.0778 0.042 Uiso 1 1 calc R U . . .
C30 C 0.3874(2) 0.5549(2) 0.30555(12) 0.0283(9) Uani 1 1 d . . . . .
C31 C 0.3179(2) 0.5471(3) 0.32455(13) 0.0336(9) Uani 1 1 d . . . . .
H31 H 0.2764 0.5257 0.3056 0.040 Uiso 1 1 calc R U . . .
C32 C 0.3089(2) 0.5701(2) 0.37087(13) 0.0309(9) Uani 1 1 d . . . . .
H32 H 0.2614 0.5635 0.3838 0.037 Uiso 1 1 calc R U . . .
C33 C 0.3689(2) 0.6028(2) 0.39857(12) 0.0285(9) Uani 1 1 d . . . . .
C34 C 0.4387(2) 0.6077(2) 0.38028(13) 0.0306(9) Uani 1 1 d . . . . .
H34 H 0.4804 0.6280 0.3994 0.037 Uiso 1 1 calc R U . . .
C35 C 0.4481(2) 0.5830(2) 0.33406(12) 0.0298(9) Uani 1 1 d . . . . .
H35 H 0.4965 0.5854 0.3220 0.036 Uiso 1 1 calc R U . . .
C36 C 0.3371(2) 0.7541(2) 0.44055(14) 0.0328(9) Uani 1 1 d . . . . .
C37 C 0.3370(3) 0.8099(3) 0.47645(17) 0.0623(15) Uani 1 1 d . . . . .
H37 H 0.3440 0.7919 0.5083 0.075 Uiso 1 1 calc R U . . .
C38 C 0.3269(3) 0.8913(3) 0.4677(2) 0.0655(15) Uani 1 1 d . . . . .
H38 H 0.3279 0.9289 0.4931 0.079 Uiso 1 1 calc R U . . .
C39 C 0.3156(3) 0.9174(3) 0.42206(19) 0.0521(13) Uani 1 1 d . . . . .
H39 H 0.3089 0.9736 0.4156 0.063 Uiso 1 1 calc R U . . .
C40 C 0.3137(3) 0.8637(3) 0.38615(18) 0.0549(13) Uani 1 1 d . . . . .
H40 H 0.3048 0.8822 0.3545 0.066 Uiso 1 1 calc R U . . .
C41 C 0.3246(3) 0.7822(3) 0.39493(15) 0.0450(11) Uani 1 1 d . . . . .
H41 H 0.3234 0.7451 0.3692 0.054 Uiso 1 1 calc R U . . .
C42 C 0.4388(2) 0.6461(3) 0.49188(12) 0.0346(10) Uani 1 1 d . . . . .
C43 C 0.4952(2) 0.7029(3) 0.48761(14) 0.0406(11) Uani 1 1 d . . . . .
H43 H 0.4888 0.7447 0.4646 0.049 Uiso 1 1 calc R U . . .
C44 C 0.5605(3) 0.6991(3) 0.51661(16) 0.0520(13) Uani 1 1 d . . . . .
H44 H 0.5988 0.7384 0.5136 0.062 Uiso 1 1 calc R U . . .
C45 C 0.5702(3) 0.6386(3) 0.54992(15) 0.0538(13) Uani 1 1 d . . . . .
H45 H 0.6154 0.6357 0.5697 0.065 Uiso 1 1 calc R U . . .
C46 C 0.5148(3) 0.5828(3) 0.55434(15) 0.0512(12) Uani 1 1 d . . . . .
H46 H 0.5215 0.5410 0.5773 0.061 Uiso 1 1 calc R U . . .
C47 C 0.4493(3) 0.5865(3) 0.52581(14) 0.0425(11) Uani 1 1 d . . . . .
H47 H 0.4108 0.5476 0.5295 0.051 Uiso 1 1 calc R U . . .
O O 0.20927(19) 0.4767(2) 0.45225(10) 0.0517(8) Uani 1 1 d . . . . .
C48 C 0.2185(2) 0.4038(3) 0.45966(16) 0.0447(11) Uani 1 1 d . . . . .
C49 C 0.2500 0.3647(4) 0.5000 0.0529(18) Uani 1 2 d S T P . .
H49 H 0.2500 0.3071 0.5000 0.064 Uiso 1 2 calc R U P . .
C50 C 0.1922(4) 0.3514(4) 0.4171(2) 0.0655(15) Uani 1 1 d . . . . .
F1 F 0.2366(2) 0.3588(3) 0.38366(13) 0.1235(18) Uani 1 1 d . . . . .
F2 F 0.1248(2) 0.3686(3) 0.40147(14) 0.1135(16) Uani 1 1 d . . . . .
F3 F 0.1913(4) 0.2732(2) 0.42634(17) 0.150(2) 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
Ag P 2.4255(10) . ?
Ag P 2.4254(10) 2_556 ?
Ag O 2.407(3) . ?
Ag O 2.407(3) 2_556 ?
P C33 1.833(4) . ?
P C36 1.824(4) . ?
P C42 1.825(4) . ?
N1 B 1.584(5) . ?
N1 C1 1.358(5) . ?
N1 C4 1.411(4) . ?
N2 B 1.574(6) . ?
N2 C6 1.403(4) . ?
N2 C9 1.354(5) . ?
B C18 1.627(6) . ?
B C24 1.624(5) . ?
C1 C2 1.406(6) . ?
C1 C10 1.492(5) . ?
C2 C3 1.375(5) . ?
C2 C11 1.513(6) . ?
C3 C4 1.431(6) . ?
C3 C13 1.506(5) . ?
C4 C5 1.394(5) . ?
C5 C6 1.397(5) . ?
C5 C30 1.504(5) . ?
C6 C7 1.432(6) . ?
C7 C8 1.388(6) . ?
C7 C14 1.499(5) . ?
C8 C9 1.401(6) . ?
C8 C15 1.503(6) . ?
C9 C17 1.505(5) . ?
C10 H10A 0.980 . ?
C10 H10B 0.980 . ?
C10 H10C 0.980 . ?
C11 H11A 0.990 . ?
C11 H11B 0.990 . ?
C11 C12 1.515(7) . ?
C12 H12A 0.980 . ?
C12 H12B 0.980 . ?
C12 H12C 0.980 . ?
C13 H13A 0.980 . ?
C13 H13B 0.980 . ?
C13 H13C 0.980 . ?
C14 H14A 0.980 . ?
C14 H14B 0.980 . ?
C14 H14C 0.980 . ?
C15 H15A 0.990 . ?
C15 H15B 0.990 . ?
C15 C16 1.499(8) . ?
C16 H16A 0.980 . ?
C16 H16B 0.980 . ?
C16 H16C 0.980 . ?
C17 H17A 0.980 . ?
C17 H17B 0.980 . ?
C17 H17C 0.980 . ?
C18 C19 1.404(6) . ?
C18 C23 1.404(7) . ?
C19 H19 0.950 . ?
C19 C20 1.393(8) . ?
C20 H20 0.950 . ?
C20 C21 1.341(10) . ?
C21 H21 0.950 . ?
C21 C22 1.426(10) . ?
C22 H22 0.950 . ?
C22 C23 1.405(7) . ?
C23 H23 0.950 . ?
C24 C25 1.391(5) . ?
C24 C29 1.391(5) . ?
C25 H25 0.950 . ?
C25 C26 1.388(6) . ?
C26 H26 0.950 . ?
C26 C27 1.387(6) . ?
C27 H27 0.950 . ?
C27 C28 1.362(6) . ?
C28 H28 0.950 . ?
C28 C29 1.395(5) . ?
C29 H29 0.950 . ?
C30 C31 1.390(5) . ?
C30 C35 1.384(5) . ?
C31 H31 0.950 . ?
C31 C32 1.384(5) . ?
C32 H32 0.950 . ?
C32 C33 1.391(5) . ?
C33 C34 1.382(5) . ?
C34 H34 0.950 . ?
C34 C35 1.391(5) . ?
C35 H35 0.950 . ?
C36 C37 1.372(6) . ?
C36 C41 1.375(6) . ?
C37 H37 0.950 . ?
C37 C38 1.374(7) . ?
C38 H38 0.950 . ?
C38 C39 1.362(7) . ?
C39 H39 0.950 . ?
C39 C40 1.347(7) . ?
C40 H40 0.950 . ?
C40 C41 1.379(6) . ?
C41 H41 0.950 . ?
C42 C43 1.387(6) . ?
C42 C47 1.377(6) . ?
C43 H43 0.950 . ?
C43 C44 1.378(6) . ?
C44 H44 0.950 . ?
C44 C45 1.376(7) . ?
C45 H45 0.950 . ?
C45 C46 1.363(7) . ?
C46 H46 0.950 . ?
C46 C47 1.374(6) . ?
C47 H47 0.950 . ?
O C48 1.230(5) . ?
C48 C49 1.394(6) . ?
C48 C50 1.528(7) . ?
C49 C48 1.394(6) 2_556 ?
C49 H49 0.950 . ?
C50 F1 1.281(6) . ?
C50 F2 1.285(7) . ?
C50 F3 1.316(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
P Ag P 135.24(5) . 2_556 ?
P Ag O 102.34(8) . . ?
P Ag O 112.62(8) 2_556 . ?
P Ag O 102.34(8) 2_556 2_556 ?
P Ag O 112.63(8) . 2_556 ?
O Ag O 76.40(15) . 2_556 ?
Ag P C33 119.40(13) . . ?
Ag P C36 114.02(13) . . ?
Ag P C42 110.39(13) . . ?
C33 P C36 101.79(17) . . ?
C33 P C42 106.33(17) . . ?
C36 P C42 103.39(19) . . ?
B N1 C1 129.5(3) . . ?
B N1 C4 121.8(3) . . ?
C1 N1 C4 106.9(3) . . ?
B N2 C6 123.5(3) . . ?
B N2 C9 128.2(3) . . ?
C6 N2 C9 107.0(3) . . ?
N1 B N2 103.9(3) . . ?
N1 B C18 108.4(3) . . ?
N1 B C24 111.0(3) . . ?
N2 B C18 108.6(3) . . ?
N2 B C24 108.0(3) . . ?
C18 B C24 116.2(3) . . ?
N1 C1 C2 110.2(3) . . ?
N1 C1 C10 125.0(4) . . ?
C2 C1 C10 124.8(4) . . ?
C1 C2 C3 108.0(4) . . ?
C1 C2 C11 124.3(4) . . ?
C3 C2 C11 127.6(4) . . ?
C2 C3 C4 106.8(3) . . ?
C2 C3 C13 125.2(4) . . ?
C4 C3 C13 128.0(3) . . ?
N1 C4 C3 108.1(3) . . ?
N1 C4 C5 119.4(4) . . ?
C3 C4 C5 132.0(3) . . ?
C4 C5 C6 122.4(3) . . ?
C4 C5 C30 118.3(3) . . ?
C6 C5 C30 119.3(3) . . ?
N2 C6 C5 119.5(3) . . ?
N2 C6 C7 108.4(3) . . ?
C5 C6 C7 132.1(3) . . ?
C6 C7 C8 106.3(3) . . ?
C6 C7 C14 128.5(4) . . ?
C8 C7 C14 125.1(4) . . ?
C7 C8 C9 107.7(4) . . ?
C7 C8 C15 127.4(4) . . ?
C9 C8 C15 124.8(4) . . ?
N2 C9 C8 110.5(3) . . ?
N2 C9 C17 123.4(4) . . ?
C8 C9 C17 126.0(4) . . ?
C1 C10 H10A 109.5 . . ?
C1 C10 H10B 109.5 . . ?
C1 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C2 C11 H11A 108.7 . . ?
C2 C11 H11B 108.7 . . ?
C2 C11 C12 114.1(4) . . ?
H11A C11 H11B 107.6 . . ?
H11A C11 C12 108.7 . . ?
H11B C11 C12 108.7 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C3 C13 H13A 109.5 . . ?
C3 C13 H13B 109.5 . . ?
C3 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C7 C14 H14A 109.5 . . ?
C7 C14 H14B 109.5 . . ?
C7 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C8 C15 H15A 109.1 . . ?
C8 C15 H15B 109.1 . . ?
C8 C15 C16 112.4(4) . . ?
H15A C15 H15B 107.9 . . ?
H15A C15 C16 109.1 . . ?
H15B C15 C16 109.1 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C9 C17 H17A 109.5 . . ?
C9 C17 H17B 109.5 . . ?
C9 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
B C18 C19 122.3(4) . . ?
B C18 C23 122.0(4) . . ?
C19 C18 C23 115.7(4) . . ?
C18 C19 H19 119.0 . . ?
C18 C19 C20 121.9(6) . . ?
H19 C19 C20 119.0 . . ?
C19 C20 H20 118.7 . . ?
C19 C20 C21 122.6(6) . . ?
H20 C20 C21 118.7 . . ?
C20 C21 H21 121.1 . . ?
C20 C21 C22 117.9(6) . . ?
H21 C21 C22 121.1 . . ?
C21 C22 H22 120.1 . . ?
C21 C22 C23 119.7(6) . . ?
H22 C22 C23 120.1 . . ?
C18 C23 C22 122.1(6) . . ?
C18 C23 H23 118.9 . . ?
C22 C23 H23 118.9 . . ?
B C24 C25 119.5(3) . . ?
B C24 C29 123.8(4) . . ?
C25 C24 C29 116.6(4) . . ?
C24 C25 H25 118.8 . . ?
C24 C25 C26 122.4(4) . . ?
H25 C25 C26 118.8 . . ?
C25 C26 H26 120.5 . . ?
C25 C26 C27 118.9(4) . . ?
H26 C26 C27 120.5 . . ?
C26 C27 H27 119.7 . . ?
C26 C27 C28 120.5(4) . . ?
H27 C27 C28 119.7 . . ?
C27 C28 H28 120.1 . . ?
C27 C28 C29 119.7(4) . . ?
H28 C28 C29 120.1 . . ?
C24 C29 C28 121.8(4) . . ?
C24 C29 H29 119.1 . . ?
C28 C29 H29 119.1 . . ?
C5 C30 C31 122.5(3) . . ?
C5 C30 C35 118.3(3) . . ?
C31 C30 C35 119.2(3) . . ?
C30 C31 H31 119.8 . . ?
C30 C31 C32 120.4(4) . . ?
H31 C31 C32 119.8 . . ?
C31 C32 H32 119.9 . . ?
C31 C32 C33 120.2(4) . . ?
H32 C32 C33 119.9 . . ?
P C33 C32 118.1(3) . . ?
P C33 C34 122.4(3) . . ?
C32 C33 C34 119.3(3) . . ?
C33 C34 H34 119.8 . . ?
C33 C34 C35 120.4(4) . . ?
H34 C34 C35 119.8 . . ?
C30 C35 C34 120.3(4) . . ?
C30 C35 H35 119.8 . . ?
C34 C35 H35 119.8 . . ?
P C36 C37 118.7(3) . . ?
P C36 C41 123.9(3) . . ?
C37 C36 C41 117.4(4) . . ?
C36 C37 H37 119.0 . . ?
C36 C37 C38 122.0(5) . . ?
H37 C37 C38 119.0 . . ?
C37 C38 H38 120.4 . . ?
C37 C38 C39 119.3(5) . . ?
H38 C38 C39 120.4 . . ?
C38 C39 H39 120.0 . . ?
C38 C39 C40 120.1(5) . . ?
H39 C39 C40 120.0 . . ?
C39 C40 H40 119.7 . . ?
C39 C40 C41 120.7(5) . . ?
H40 C40 C41 119.7 . . ?
C36 C41 C40 120.6(4) . . ?
C36 C41 H41 119.7 . . ?
C40 C41 H41 119.7 . . ?
P C42 C43 123.5(3) . . ?
P C42 C47 117.9(3) . . ?
C43 C42 C47 118.6(4) . . ?
C42 C43 H43 119.8 . . ?
C42 C43 C44 120.4(4) . . ?
H43 C43 C44 119.8 . . ?
C43 C44 H44 119.9 . . ?
C43 C44 C45 120.2(5) . . ?
H44 C44 C45 119.9 . . ?
C44 C45 H45 120.2 . . ?
C44 C45 C46 119.7(4) . . ?
H45 C45 C46 120.2 . . ?
C45 C46 H46 119.7 . . ?
C45 C46 C47 120.5(5) . . ?
H46 C46 C47 119.7 . . ?
C42 C47 C46 120.7(5) . . ?
C42 C47 H47 119.6 . . ?
C46 C47 H47 119.6 . . ?
Ag O C48 129.9(3) . . ?
O C48 C49 129.3(5) . . ?
O C48 C50 112.9(4) . . ?
C49 C48 C50 117.8(5) . . ?
C48 C49 C48 124.9(6) . 2_556 ?
C48 C49 H49 117.5 . . ?
C48 C49 H49 117.5 2_556 . ?
C48 C50 F1 110.9(5) . . ?
C48 C50 F2 112.1(5) . . ?
C48 C50 F3 113.9(5) . . ?
F1 C50 F2 109.6(5) . . ?
F1 C50 F3 104.8(5) . . ?
F2 C50 F3 105.1(5) . . ?

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
C6 N2 B N1 -29.7(4) . . . . ?
C6 N2 B C18 85.6(4) . . . . ?
C6 N2 B C24 -147.6(3) . . . . ?
C9 N2 B N1 164.8(3) . . . . ?
C9 N2 B C18 -79.9(5) . . . . ?
C9 N2 B C24 46.9(5) . . . . ?
C1 N1 B N2 -163.0(4) . . . . ?
C1 N1 B C18 81.6(5) . . . . ?
C1 N1 B C24 -47.2(5) . . . . ?
C4 N1 B N2 34.1(4) . . . . ?
C4 N1 B C18 -81.3(4) . . . . ?
C4 N1 B C24 150.0(3) . . . . ?
B N1 C1 C2 -165.1(4) . . . . ?
B N1 C1 C10 17.4(6) . . . . ?
C4 N1 C1 C2 -0.2(4) . . . . ?
C4 N1 C1 C10 -177.8(4) . . . . ?
N1 C1 C2 C3 1.0(5) . . . . ?
N1 C1 C2 C11 -179.2(4) . . . . ?
C10 C1 C2 C3 178.6(4) . . . . ?
C10 C1 C2 C11 -1.6(7) . . . . ?
C1 C2 C3 C4 -1.3(5) . . . . ?
C1 C2 C3 C13 178.6(4) . . . . ?
C11 C2 C3 C4 178.8(4) . . . . ?
C11 C2 C3 C13 -1.2(7) . . . . ?
B N1 C4 C3 165.7(3) . . . . ?
B N1 C4 C5 -21.3(5) . . . . ?
C1 N1 C4 C3 -0.6(4) . . . . ?
C1 N1 C4 C5 172.5(3) . . . . ?
C2 C3 C4 N1 1.2(4) . . . . ?
C2 C3 C4 C5 -170.7(4) . . . . ?
C13 C3 C4 N1 -178.8(4) . . . . ?
C13 C3 C4 C5 9.4(7) . . . . ?
N1 C4 C5 C6 -2.5(6) . . . . ?
N1 C4 C5 C30 177.0(3) . . . . ?
C3 C4 C5 C6 168.6(4) . . . . ?
C3 C4 C5 C30 -11.9(6) . . . . ?
C4 C5 C6 N2 7.3(6) . . . . ?
C4 C5 C6 C7 -170.2(4) . . . . ?
C30 C5 C6 N2 -172.2(3) . . . . ?
C30 C5 C6 C7 10.3(6) . . . . ?
B N2 C6 C5 12.0(5) . . . . ?
B N2 C6 C7 -170.0(3) . . . . ?
C9 N2 C6 C5 -179.9(4) . . . . ?
C9 N2 C6 C7 -1.8(4) . . . . ?
N2 C6 C7 C8 1.2(4) . . . . ?
N2 C6 C7 C14 -176.8(4) . . . . ?
C5 C6 C7 C8 178.9(4) . . . . ?
C5 C6 C7 C14 1.0(7) . . . . ?
C6 C7 C8 C9 -0.1(5) . . . . ?
C6 C7 C8 C15 -175.9(4) . . . . ?
C14 C7 C8 C9 177.9(4) . . . . ?
C14 C7 C8 C15 2.1(7) . . . . ?
B N2 C9 C8 169.2(4) . . . . ?
B N2 C9 C17 -7.3(7) . . . . ?
C6 N2 C9 C8 1.8(5) . . . . ?
C6 N2 C9 C17 -174.7(4) . . . . ?
C7 C8 C9 N2 -1.0(5) . . . . ?
C7 C8 C9 C17 175.3(4) . . . . ?
C15 C8 C9 N2 174.9(4) . . . . ?
C15 C8 C9 C17 -8.8(7) . . . . ?
C1 C2 C11 C12 -88.3(5) . . . . ?
C3 C2 C11 C12 91.5(5) . . . . ?
C7 C8 C15 C16 99.5(6) . . . . ?
C9 C8 C15 C16 -75.7(6) . . . . ?
N1 B C18 C19 117.0(4) . . . . ?
N1 B C18 C23 -61.2(5) . . . . ?
N2 B C18 C19 4.6(5) . . . . ?
N2 B C18 C23 -173.5(4) . . . . ?
C24 B C18 C19 -117.3(4) . . . . ?
C24 B C18 C23 64.6(5) . . . . ?
B C18 C19 C20 -178.9(4) . . . . ?
C23 C18 C19 C20 -0.7(7) . . . . ?
C18 C19 C20 C21 0.5(8) . . . . ?
C19 C20 C21 C22 0.1(9) . . . . ?
C20 C21 C22 C23 -0.5(8) . . . . ?
C21 C22 C23 C18 0.4(7) . . . . ?
B C18 C23 C22 178.5(4) . . . . ?
C19 C18 C23 C22 0.2(6) . . . . ?
N1 B C24 C25 -55.8(5) . . . . ?
N1 B C24 C29 129.2(4) . . . . ?
N2 B C24 C25 57.5(5) . . . . ?
N2 B C24 C29 -117.5(4) . . . . ?
C18 B C24 C25 179.7(4) . . . . ?
C18 B C24 C29 4.8(6) . . . . ?
B C24 C25 C26 -174.2(4) . . . . ?
C29 C24 C25 C26 1.2(6) . . . . ?
C24 C25 C26 C27 -0.7(6) . . . . ?
C25 C26 C27 C28 0.2(7) . . . . ?
C26 C27 C28 C29 -0.2(7) . . . . ?
B C24 C29 C28 174.0(4) . . . . ?
C25 C24 C29 C28 -1.1(6) . . . . ?
C27 C28 C29 C24 0.7(6) . . . . ?
C4 C5 C30 C31 96.5(5) . . . . ?
C4 C5 C30 C35 -82.7(4) . . . . ?
C6 C5 C30 C31 -84.0(5) . . . . ?
C6 C5 C30 C35 96.9(4) . . . . ?
C5 C30 C31 C32 -176.5(4) . . . . ?
C35 C30 C31 C32 2.6(6) . . . . ?
C30 C31 C32 C33 1.2(6) . . . . ?
C31 C32 C33 P 170.1(3) . . . . ?
C31 C32 C33 C34 -3.7(6) . . . . ?
Ag P C33 C32 32.0(3) . . . . ?
Ag P C33 C34 -154.3(3) . . . . ?
C36 P C33 C32 -94.5(3) . . . . ?
C36 P C33 C34 79.2(3) . . . . ?
C42 P C33 C32 157.6(3) . . . . ?
C42 P C33 C34 -28.7(4) . . . . ?
P C33 C34 C35 -171.2(3) . . . . ?
C32 C33 C34 C35 2.4(6) . . . . ?
C5 C30 C35 C34 175.3(4) . . . . ?
C31 C30 C35 C34 -3.9(6) . . . . ?
C33 C34 C35 C30 1.4(6) . . . . ?
Ag P C36 C37 63.3(4) . . . . ?
Ag P C36 C41 -113.9(3) . . . . ?
C33 P C36 C37 -166.7(4) . . . . ?
C33 P C36 C41 16.0(4) . . . . ?
C42 P C36 C37 -56.5(4) . . . . ?
C42 P C36 C41 126.2(4) . . . . ?
P C36 C37 C38 -179.3(5) . . . . ?
C41 C36 C37 C38 -1.8(8) . . . . ?
C36 C37 C38 C39 1.1(9) . . . . ?
C37 C38 C39 C40 0.5(8) . . . . ?
C38 C39 C40 C41 -1.2(8) . . . . ?
P C36 C41 C40 178.4(4) . . . . ?
C37 C36 C41 C40 1.1(7) . . . . ?
C39 C40 C41 C36 0.4(8) . . . . ?
Ag P C42 C43 -149.3(3) . . . . ?
Ag P C42 C47 29.0(4) . . . . ?
C33 P C42 C43 79.8(4) . . . . ?
C33 P C42 C47 -101.9(3) . . . . ?
C36 P C42 C43 -27.0(4) . . . . ?
C36 P C42 C47 151.4(3) . . . . ?
P C42 C43 C44 178.8(3) . . . . ?
C47 C42 C43 C44 0.5(6) . . . . ?
C42 C43 C44 C45 0.3(7) . . . . ?
C43 C44 C45 C46 -0.5(7) . . . . ?
C44 C45 C46 C47 0.0(8) . . . . ?
C45 C46 C47 C42 0.7(7) . . . . ?
P C42 C47 C46 -179.4(3) . . . . ?
C43 C42 C47 C46 -1.0(6) . . . . ?
Ag O C48 C49 6.1(7) . . . . ?
Ag O C48 C50 -172.5(3) . . . . ?
O C48 C49 C48 -3.4(4) . . . 2_556 ?
C50 C48 C49 C48 175.2(4) . . . 2_556 ?
O C48 C50 F1 71.4(6) . . . . ?
O C48 C50 F2 -51.5(6) . . . . ?
O C48 C50 F3 -170.7(5) . . . . ?
C49 C48 C50 F1 -107.5(6) . . . . ?
C49 C48 C50 F2 129.7(5) . . . . ?
C49 C48 C50 F3 10.5(7) . . . . ?

_refine_diff_density_max         0.586
_refine_diff_density_min         -0.541
_refine_diff_density_rms         0.068

_shelxl_version_number           2013-2

_database_code_depnum_ccdc_archive 'CCDC 987390'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_ljh60

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C48 H47 Au B Cl4 N2 P'
_chemical_formula_sum            'C48 H47 Au B Cl4 N2 P'
_chemical_formula_weight         1032.42

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'
Au Au -4.4197 7.2980 '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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

_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, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'

_cell_length_a                   9.5273(7)
_cell_length_b                   15.9516(10)
_cell_length_c                   28.6394(14)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4352.5(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    5970
_cell_measurement_theta_min      3.08
_cell_measurement_theta_max      62.11

_exptl_crystal_description       rod
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.576
_exptl_crystal_F_000             2064
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.010
_exptl_crystal_size_min          0.010
_exptl_absorpt_coefficient_mu    9.234
_shelx_estimated_absorpt_T_min   0.358
_shelx_estimated_absorpt_T_max   0.913
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.360
_exptl_absorpt_correction_T_max  0.910
_exptl_absorpt_process_details   
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
(compiled Apr 28 2010,14:27:37)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Enhance Ultra (Cu) X-ray Source'
_diffrn_measurement_device_type  
'Oxford Diffraction Gemini A Ultra diffractometer'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.3968
_diffrn_reflns_number            11804
_diffrn_reflns_av_unetI/netI     0.0523
_diffrn_reflns_av_R_equivalents  0.0477
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         3.086
_diffrn_reflns_theta_max         62.195
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 0.865
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_Laue_measured_fraction_full 0.865
_diffrn_reflns_point_group_measured_fraction_max 0.962
_diffrn_reflns_point_group_measured_fraction_full 0.840
_reflns_number_total             6623
_reflns_number_gt                5917
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.729
_reflns_Friedel_fraction_max     0.930
_reflns_Friedel_fraction_full    0.807

_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, Oxford Diffraction Ltd.,
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
(compiled Apr 28 2010,14:27:37)
;
_computing_cell_refinement       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
(compiled Apr 28 2010,14:27:37)
;
_computing_data_reduction        
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
(compiled Apr 28 2010,14:27:37)
;
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  SHELXL-2013
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL and local programs'

_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)+(0.1181P)²]
 where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 2293 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.027(11)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         6623
_refine_ls_number_parameters     520
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0601
_refine_ls_R_factor_gt           0.0544
_refine_ls_wR_factor_ref         0.1495
_refine_ls_wR_factor_gt          0.1457
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_restrained_S_all      1.002
_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
Au Au 0.86304(6) 0.88195(4) 0.28782(2) 0.0316(2) Uani 1 1 d . . . . .
Cl1 Cl 1.1004(4) 0.8668(3) 0.29379(14) 0.0489(10) Uani 1 1 d . . . . .
P P 0.6313(4) 0.89746(19) 0.28571(10) 0.0260(7) Uani 1 1 d . . . . .
B B 0.1993(17) 0.5142(8) 0.4724(5) 0.021(3) Uani 1 1 d . . . . .
N1 N 0.2895(12) 0.5906(6) 0.4890(3) 0.022(2) Uani 1 1 d . . . . .
N2 N 0.1639(12) 0.5345(6) 0.4192(3) 0.025(2) Uani 1 1 d . . . . .
C1 C 0.3368(13) 0.6050(8) 0.5337(4) 0.023(3) Uani 1 1 d . . . . .
C2 C 0.4406(14) 0.6674(8) 0.5331(4) 0.024(3) Uani 1 1 d . . . . .
C3 C 0.4645(14) 0.6900(8) 0.4871(4) 0.023(3) Uani 1 1 d . . . . .
C4 C 0.3664(15) 0.6434(7) 0.4594(4) 0.022(2) Uani 1 1 d . . . . .
C5 C 0.3398(14) 0.6437(7) 0.4119(4) 0.021(3) Uani 1 1 d . . . . .
C6 C 0.2370(14) 0.5921(8) 0.3918(4) 0.025(3) Uani 1 1 d . . . . .
C7 C 0.1832(14) 0.5894(9) 0.3451(4) 0.028(3) Uani 1 1 d . . . . .
C8 C 0.0765(16) 0.5301(8) 0.3458(5) 0.030(3) Uani 1 1 d . . . . .
C9 C 0.0660(16) 0.4973(8) 0.3917(5) 0.029(3) Uani 1 1 d . . . . .
C10 C 0.2872(16) 0.5588(9) 0.5748(4) 0.029(3) Uani 1 1 d . . . . .
H10A H 0.3005 0.4986 0.5698 0.044 Uiso 1 1 calc R U . . .
H10B H 0.1873 0.5705 0.5798 0.044 Uiso 1 1 calc R U . . .
H10C H 0.3406 0.5765 0.6024 0.044 Uiso 1 1 calc R U . . .
C11 C 0.5127(15) 0.7007(9) 0.5761(4) 0.028(3) Uani 1 1 d . . . . .
H11A H 0.5954 0.7341 0.5665 0.034 Uiso 1 1 calc R U . . .
H11B H 0.5471 0.6528 0.5950 0.034 Uiso 1 1 calc R U . . .
C12 C 0.4174(18) 0.7555(9) 0.6068(5) 0.034(3) Uani 1 1 d . . . . .
H12A H 0.4726 0.7797 0.6323 0.051 Uiso 1 1 calc R U . . .
H12B H 0.3416 0.7211 0.6197 0.051 Uiso 1 1 calc R U . . .
H12C H 0.3772 0.8007 0.5878 0.051 Uiso 1 1 calc R U . . .
C13 C 0.5779(15) 0.7469(9) 0.4699(5) 0.030(3) Uani 1 1 d . . . . .
H13A H 0.6450 0.7575 0.4951 0.045 Uiso 1 1 calc R U . . .
H13B H 0.5365 0.8000 0.4597 0.045 Uiso 1 1 calc R U . . .
H13C H 0.6264 0.7204 0.4436 0.045 Uiso 1 1 calc R U . . .
C14 C 0.2246(17) 0.6398(10) 0.3031(4) 0.038(4) Uani 1 1 d . . . . .
H14A H 0.1602 0.6276 0.2773 0.057 Uiso 1 1 calc R U . . .
H14B H 0.3205 0.6250 0.2938 0.057 Uiso 1 1 calc R U . . .
H14C H 0.2203 0.6996 0.3106 0.057 Uiso 1 1 calc R U . . .
C15 C -0.0170(18) 0.5086(10) 0.3059(5) 0.037(3) Uani 1 1 d . . . . .
H15A H -0.0455 0.4491 0.3085 0.045 Uiso 1 1 calc R U . . .
H15B H 0.0360 0.5151 0.2763 0.045 Uiso 1 1 calc R U . . .
C16 C -0.148(2) 0.5631(11) 0.3039(7) 0.059(5) Uani 1 1 d . . . . .
H16A H -0.2095 0.5432 0.2789 0.088 Uiso 1 1 calc R U . . .
H16B H -0.1207 0.6213 0.2977 0.088 Uiso 1 1 calc R U . . .
H16C H -0.1972 0.5599 0.3339 0.088 Uiso 1 1 calc R U . . .
C17 C -0.0368(19) 0.4325(11) 0.4058(5) 0.046(4) Uani 1 1 d . . . . .
H17A H -0.0467 0.4326 0.4399 0.068 Uiso 1 1 calc R U . . .
H17B H -0.0038 0.3773 0.3955 0.068 Uiso 1 1 calc R U . . .
H17C H -0.1278 0.4446 0.3914 0.068 Uiso 1 1 calc R U . . .
C18 C 0.4146(14) 0.7067(8) 0.3811(4) 0.025(3) Uani 1 1 d . . . . .
C19 C 0.5172(16) 0.6812(9) 0.3505(4) 0.030(3) Uani 1 1 d . . . . .
H19 H 0.5417 0.6237 0.3481 0.036 Uiso 1 1 calc R U . . .
C20 C 0.5851(15) 0.7412(8) 0.3226(5) 0.029(3) Uani 1 1 d . . . . .
H20 H 0.6587 0.7244 0.3023 0.035 Uiso 1 1 calc R U . . .
C21 C 0.5462(13) 0.8233(8) 0.3246(4) 0.024(3) Uani 1 1 d . . . . .
C22 C 0.4424(15) 0.8490(9) 0.3559(4) 0.028(3) Uani 1 1 d . . . . .
H22 H 0.4170 0.9065 0.3581 0.034 Uiso 1 1 calc R U . . .
C23 C 0.3762(16) 0.7891(8) 0.3838(4) 0.028(3) Uani 1 1 d . . . . .
H23 H 0.3041 0.8058 0.4048 0.034 Uiso 1 1 calc R U . . .
C24 C 0.5730(14) 1.0022(8) 0.3014(4) 0.026(3) Uani 1 1 d . . . . .
C25 C 0.661(2) 1.0520(9) 0.3286(6) 0.044(4) Uani 1 1 d . . . . .
H25 H 0.7491 1.0310 0.3389 0.052 Uiso 1 1 calc R U . . .
C26 C 0.619(2) 1.1335(11) 0.3405(6) 0.055(5) Uani 1 1 d . . . . .
H26 H 0.6795 1.1678 0.3587 0.066 Uiso 1 1 calc R U . . .
C27 C 0.4913(19) 1.1641(10) 0.3260(6) 0.045(4) Uani 1 1 d . . . . .
H27 H 0.4623 1.2190 0.3346 0.055 Uiso 1 1 calc R U . . .
C28 C 0.4072(17) 1.1149(10) 0.2992(5) 0.042(3) Uani 1 1 d . . . . .
H28 H 0.3205 1.1364 0.2881 0.050 Uiso 1 1 calc R U . . .
C29 C 0.4463(16) 1.0335(10) 0.2879(5) 0.039(3) Uani 1 1 d . . . . .
H29 H 0.3838 0.9992 0.2704 0.047 Uiso 1 1 calc R U . . .
C30 C 0.5489(13) 0.8803(9) 0.2296(4) 0.027(3) Uani 1 1 d . . . . .
C31 C 0.6223(18) 0.9051(9) 0.1891(5) 0.039(3) Uani 1 1 d . . . . .
H31 H 0.7176 0.9223 0.1911 0.047 Uiso 1 1 calc R U . . .
C32 C 0.5539(19) 0.9039(10) 0.1466(5) 0.043(4) Uani 1 1 d . . . . .
H32 H 0.6031 0.9198 0.1192 0.051 Uiso 1 1 calc R U . . .
C33 C 0.4150(16) 0.8798(10) 0.1434(5) 0.036(3) Uani 1 1 d . . . . .
H33 H 0.3680 0.8804 0.1142 0.044 Uiso 1 1 calc R U . . .
C34 C 0.3442(17) 0.8543(9) 0.1841(5) 0.037(3) Uani 1 1 d . . . . .
H34 H 0.2487 0.8375 0.1823 0.045 Uiso 1 1 calc R U . . .
C35 C 0.4118(17) 0.8534(10) 0.2263(5) 0.038(4) Uani 1 1 d . . . . .
H35 H 0.3641 0.8342 0.2534 0.046 Uiso 1 1 calc R U . . .
C36 C 0.2989(15) 0.4315(8) 0.4747(4) 0.025(3) Uani 1 1 d . . . . .
C37 C 0.4459(17) 0.4366(9) 0.4799(5) 0.032(3) Uani 1 1 d . . . . .
H37 H 0.4863 0.4904 0.4846 0.039 Uiso 1 1 calc R U . . .
C38 C 0.5327(16) 0.3698(9) 0.4787(5) 0.038(4) Uani 1 1 d . . . . .
H38 H 0.6309 0.3769 0.4827 0.046 Uiso 1 1 calc R U . . .
C39 C 0.476(2) 0.2893(10) 0.4713(5) 0.044(4) Uani 1 1 d . . . . .
H39 H 0.5355 0.2417 0.4697 0.053 Uiso 1 1 calc R U . . .
C40 C 0.334(2) 0.2802(10) 0.4666(6) 0.050(5) Uani 1 1 d . . . . .
H40 H 0.2953 0.2261 0.4618 0.060 Uiso 1 1 calc R U . . .
C41 C 0.2464(19) 0.3508(9) 0.4689(5) 0.038(4) Uani 1 1 d . . . . .
H41 H 0.1478 0.3431 0.4663 0.046 Uiso 1 1 calc R U . . .
C42 C 0.0516(14) 0.5100(8) 0.5020(4) 0.024(3) Uani 1 1 d . . . . .
C43 C 0.0217(16) 0.4520(9) 0.5361(5) 0.033(3) Uani 1 1 d . . . . .
H43 H 0.0910 0.4113 0.5437 0.039 Uiso 1 1 calc R U . . .
C44 C -0.1054(16) 0.4501(10) 0.5600(5) 0.038(4) Uani 1 1 d . . . . .
H44 H -0.1197 0.4099 0.5840 0.046 Uiso 1 1 calc R U . . .
C45 C -0.2112(19) 0.5062(11) 0.5492(6) 0.047(4) Uani 1 1 d . . . . .
H45 H -0.2991 0.5045 0.5648 0.056 Uiso 1 1 calc R U . . .
C46 C -0.1842(17) 0.5652(11) 0.5146(6) 0.044(4) Uani 1 1 d . . . . .
H46 H -0.2547 0.6045 0.5061 0.053 Uiso 1 1 calc R U . . .
C47 C -0.0531(15) 0.5670(9) 0.4920(5) 0.032(3) Uani 1 1 d . . . . .
H47 H -0.0361 0.6089 0.4691 0.039 Uiso 1 1 calc R U . . .
C48 C 0.080(3) 1.1684(14) 0.3566(8) 0.084(8) Uani 1 1 d . . . . .
H48 H 0.1790 1.1791 0.3662 0.101 Uiso 1 1 calc R U . . .
Cl2 Cl 0.0381(8) 1.2365(4) 0.3099(2) 0.089(2) Uani 1 1 d . . . . .
Cl3 Cl 0.0663(6) 1.0642(4) 0.3376(2) 0.0724(14) Uani 1 1 d . . . . .
Cl4 Cl -0.0297(8) 1.1870(4) 0.40485(18) 0.090(2) 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
Au Cl1 2.281(3) . ?
Au P 2.223(3) . ?
P C21 1.816(12) . ?
P C24 1.817(14) . ?
P C30 1.810(13) . ?
B N1 1.566(17) . ?
B N2 1.593(17) . ?
B C36 1.63(2) . ?
B C42 1.65(2) . ?
N1 C1 1.379(16) . ?
N1 C4 1.400(16) . ?
N2 C6 1.395(16) . ?
N2 C9 1.358(18) . ?
C1 C2 1.402(17) . ?
C1 C10 1.467(17) . ?
C2 C3 1.384(18) . ?
C2 C11 1.508(18) . ?
C3 C4 1.433(18) . ?
C3 C13 1.495(19) . ?
C4 C5 1.385(16) . ?
C5 C6 1.403(18) . ?
C5 C18 1.516(17) . ?
C6 C7 1.434(18) . ?
C7 C8 1.39(2) . ?
C7 C14 1.500(18) . ?
C8 C9 1.420(19) . ?
C8 C15 1.490(19) . ?
C9 C17 1.48(2) . ?
C10 H10A 0.980 . ?
C10 H10B 0.980 . ?
C10 H10C 0.980 . ?
C11 H11A 0.990 . ?
C11 H11B 0.990 . ?
C11 C12 1.54(2) . ?
C12 H12A 0.980 . ?
C12 H12B 0.980 . ?
C12 H12C 0.980 . ?
C13 H13A 0.980 . ?
C13 H13B 0.980 . ?
C13 H13C 0.980 . ?
C14 H14A 0.980 . ?
C14 H14B 0.980 . ?
C14 H14C 0.980 . ?
C15 H15A 0.990 . ?
C15 H15B 0.990 . ?
C15 C16 1.52(2) . ?
C16 H16A 0.980 . ?
C16 H16B 0.980 . ?
C16 H16C 0.980 . ?
C17 H17A 0.980 . ?
C17 H17B 0.980 . ?
C17 H17C 0.980 . ?
C18 C19 1.375(19) . ?
C18 C23 1.367(19) . ?
C19 H19 0.950 . ?
C19 C20 1.403(19) . ?
C20 H20 0.950 . ?
C20 C21 1.363(19) . ?
C21 C22 1.396(19) . ?
C22 H22 0.950 . ?
C22 C23 1.396(18) . ?
C23 H23 0.950 . ?
C24 C25 1.39(2) . ?
C24 C29 1.36(2) . ?
C25 H25 0.950 . ?
C25 C26 1.40(2) . ?
C26 H26 0.950 . ?
C26 C27 1.38(3) . ?
C27 H27 0.950 . ?
C27 C28 1.36(2) . ?
C28 H28 0.950 . ?
C28 C29 1.39(2) . ?
C29 H29 0.950 . ?
C30 C31 1.410(18) . ?
C30 C35 1.38(2) . ?
C31 H31 0.950 . ?
C31 C32 1.38(2) . ?
C32 H32 0.950 . ?
C32 C33 1.38(2) . ?
C33 H33 0.950 . ?
C33 C34 1.41(2) . ?
C34 H34 0.950 . ?
C34 C35 1.37(2) . ?
C35 H35 0.950 . ?
C36 C37 1.41(2) . ?
C36 C41 1.39(2) . ?
C37 H37 0.950 . ?
C37 C38 1.35(2) . ?
C38 H38 0.950 . ?
C38 C39 1.41(2) . ?
C39 H39 0.950 . ?
C39 C40 1.36(3) . ?
C40 H40 0.950 . ?
C40 C41 1.41(2) . ?
C41 H41 0.950 . ?
C42 C43 1.375(19) . ?
C42 C47 1.38(2) . ?
C43 H43 0.950 . ?
C43 C44 1.39(2) . ?
C44 H44 0.950 . ?
C44 C45 1.38(2) . ?
C45 H45 0.950 . ?
C45 C46 1.39(2) . ?
C46 H46 0.950 . ?
C46 C47 1.41(2) . ?
C47 H47 0.950 . ?
C48 H48 1.000 . ?
C48 Cl2 1.77(2) . ?
C48 Cl3 1.75(2) . ?
C48 Cl4 1.76(3) . ?

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
Cl1 Au P 177.24(14) . . ?
Au P C21 110.7(4) . . ?
Au P C24 113.5(5) . . ?
Au P C30 116.0(4) . . ?
C21 P C24 108.1(6) . . ?
C21 P C30 104.7(6) . . ?
C24 P C30 103.1(6) . . ?
N1 B N2 104.3(10) . . ?
N1 B C36 107.4(11) . . ?
N1 B C42 110.2(10) . . ?
N2 B C36 109.1(10) . . ?
N2 B C42 108.7(11) . . ?
C36 B C42 116.5(11) . . ?
B N1 C1 126.2(10) . . ?
B N1 C4 124.9(10) . . ?
C1 N1 C4 106.9(10) . . ?
B N2 C6 124.5(11) . . ?
B N2 C9 127.6(11) . . ?
C6 N2 C9 107.8(10) . . ?
N1 C1 C2 109.7(10) . . ?
N1 C1 C10 123.9(11) . . ?
C2 C1 C10 126.4(11) . . ?
C1 C2 C3 108.3(11) . . ?
C1 C2 C11 124.1(11) . . ?
C3 C2 C11 127.6(12) . . ?
C2 C3 C4 106.5(11) . . ?
C2 C3 C13 126.3(12) . . ?
C4 C3 C13 127.1(11) . . ?
N1 C4 C3 108.6(10) . . ?
N1 C4 C5 120.0(12) . . ?
C3 C4 C5 131.5(11) . . ?
C4 C5 C6 122.0(11) . . ?
C4 C5 C18 119.2(11) . . ?
C6 C5 C18 118.5(10) . . ?
N2 C6 C5 120.2(11) . . ?
N2 C6 C7 109.1(11) . . ?
C5 C6 C7 130.7(12) . . ?
C6 C7 C8 105.6(11) . . ?
C6 C7 C14 129.7(13) . . ?
C8 C7 C14 124.8(12) . . ?
C7 C8 C9 108.5(11) . . ?
C7 C8 C15 125.6(13) . . ?
C9 C8 C15 125.7(14) . . ?
N2 C9 C8 109.1(12) . . ?
N2 C9 C17 127.1(12) . . ?
C8 C9 C17 123.9(13) . . ?
C1 C10 H10A 109.5 . . ?
C1 C10 H10B 109.5 . . ?
C1 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C2 C11 H11A 108.9 . . ?
C2 C11 H11B 108.9 . . ?
C2 C11 C12 113.4(12) . . ?
H11A C11 H11B 107.7 . . ?
H11A C11 C12 108.9 . . ?
H11B C11 C12 108.9 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C3 C13 H13A 109.5 . . ?
C3 C13 H13B 109.5 . . ?
C3 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C7 C14 H14A 109.5 . . ?
C7 C14 H14B 109.5 . . ?
C7 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C8 C15 H15A 109.1 . . ?
C8 C15 H15B 109.1 . . ?
C8 C15 C16 112.7(13) . . ?
H15A C15 H15B 107.8 . . ?
H15A C15 C16 109.1 . . ?
H15B C15 C16 109.1 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C9 C17 H17A 109.5 . . ?
C9 C17 H17B 109.5 . . ?
C9 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C5 C18 C19 120.6(12) . . ?
C5 C18 C23 118.7(12) . . ?
C19 C18 C23 120.7(12) . . ?
C18 C19 H19 120.4 . . ?
C18 C19 C20 119.3(12) . . ?
H19 C19 C20 120.4 . . ?
C19 C20 H20 119.8 . . ?
C19 C20 C21 120.4(12) . . ?
H20 C20 C21 119.8 . . ?
P C21 C20 118.6(10) . . ?
P C21 C22 121.2(11) . . ?
C20 C21 C22 120.1(12) . . ?
C21 C22 H22 120.4 . . ?
C21 C22 C23 119.1(13) . . ?
H22 C22 C23 120.4 . . ?
C18 C23 C22 120.3(13) . . ?
C18 C23 H23 119.8 . . ?
C22 C23 H23 119.8 . . ?
P C24 C25 118.6(11) . . ?
P C24 C29 122.5(11) . . ?
C25 C24 C29 119.0(14) . . ?
C24 C25 H25 120.3 . . ?
C24 C25 C26 119.5(16) . . ?
H25 C25 C26 120.3 . . ?
C25 C26 H26 119.7 . . ?
C25 C26 C27 120.6(16) . . ?
H26 C26 C27 119.7 . . ?
C26 C27 H27 120.5 . . ?
C26 C27 C28 119.1(15) . . ?
H27 C27 C28 120.5 . . ?
C27 C28 H28 119.5 . . ?
C27 C28 C29 121.0(15) . . ?
H28 C28 C29 119.5 . . ?
C24 C29 C28 120.9(14) . . ?
C24 C29 H29 119.6 . . ?
C28 C29 H29 119.6 . . ?
P C30 C31 118.2(10) . . ?
P C30 C35 121.3(10) . . ?
C31 C30 C35 120.1(12) . . ?
C30 C31 H31 120.5 . . ?
C30 C31 C32 119.1(15) . . ?
H31 C31 C32 120.5 . . ?
C31 C32 H32 119.5 . . ?
C31 C32 C33 121.0(14) . . ?
H32 C32 C33 119.5 . . ?
C32 C33 H33 120.5 . . ?
C32 C33 C34 119.0(13) . . ?
H33 C33 C34 120.5 . . ?
C33 C34 H34 119.7 . . ?
C33 C34 C35 120.6(14) . . ?
H34 C34 C35 119.7 . . ?
C30 C35 C34 120.2(13) . . ?
C30 C35 H35 119.9 . . ?
C34 C35 H35 119.9 . . ?
B C36 C37 122.5(13) . . ?
B C36 C41 122.4(13) . . ?
C37 C36 C41 114.9(14) . . ?
C36 C37 H37 117.9 . . ?
C36 C37 C38 124.1(15) . . ?
H37 C37 C38 117.9 . . ?
C37 C38 H38 120.4 . . ?
C37 C38 C39 119.1(15) . . ?
H38 C38 C39 120.4 . . ?
C38 C39 H39 120.2 . . ?
C38 C39 C40 119.5(15) . . ?
H39 C39 C40 120.2 . . ?
C39 C40 H40 120.0 . . ?
C39 C40 C41 120.0(17) . . ?
H40 C40 C41 120.0 . . ?
C36 C41 C40 122.2(16) . . ?
C36 C41 H41 118.9 . . ?
C40 C41 H41 118.9 . . ?
B C42 C43 124.8(12) . . ?
B C42 C47 118.9(11) . . ?
C43 C42 C47 116.3(13) . . ?
C42 C43 H43 118.5 . . ?
C42 C43 C44 122.9(15) . . ?
H43 C43 C44 118.5 . . ?
C43 C44 H44 119.7 . . ?
C43 C44 C45 120.7(14) . . ?
H44 C44 C45 119.7 . . ?
C44 C45 H45 121.2 . . ?
C44 C45 C46 117.6(15) . . ?
H45 C45 C46 121.2 . . ?
C45 C46 H46 119.8 . . ?
C45 C46 C47 120.4(16) . . ?
H46 C46 C47 119.8 . . ?
C42 C47 C46 122.1(14) . . ?
C42 C47 H47 118.9 . . ?
C46 C47 H47 118.9 . . ?
H48 C48 Cl2 108.4 . . ?
H48 C48 Cl3 108.4 . . ?
H48 C48 Cl4 108.4 . . ?
Cl2 C48 Cl3 109.4(13) . . ?
Cl2 C48 Cl4 111.0(16) . . ?
Cl3 C48 Cl4 111.1(13) . . ?

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
N2 B N1 C1 174.8(11) . . . . ?
N2 B N1 C4 -23.1(17) . . . . ?
C36 B N1 C1 -69.5(15) . . . . ?
C36 B N1 C4 92.6(14) . . . . ?
C42 B N1 C1 58.3(16) . . . . ?
C42 B N1 C4 -139.6(12) . . . . ?
N1 B N2 C6 18.6(16) . . . . ?
N1 B N2 C9 -165.5(12) . . . . ?
C36 B N2 C6 -95.9(14) . . . . ?
C36 B N2 C9 80.0(17) . . . . ?
C42 B N2 C6 136.2(12) . . . . ?
C42 B N2 C9 -48.0(17) . . . . ?
B N1 C1 C2 165.9(12) . . . . ?
B N1 C1 C10 -12(2) . . . . ?
C4 N1 C1 C2 1.2(14) . . . . ?
C4 N1 C1 C10 -176.9(12) . . . . ?
N1 C1 C2 C3 -3.0(15) . . . . ?
N1 C1 C2 C11 178.2(12) . . . . ?
C10 C1 C2 C3 175.1(13) . . . . ?
C10 C1 C2 C11 -4(2) . . . . ?
C1 C2 C3 C4 3.5(15) . . . . ?
C1 C2 C3 C13 -172.4(13) . . . . ?
C11 C2 C3 C4 -177.8(13) . . . . ?
C11 C2 C3 C13 6(2) . . . . ?
B N1 C4 C3 -164.0(12) . . . . ?
B N1 C4 C5 16.1(19) . . . . ?
C1 N1 C4 C3 1.0(14) . . . . ?
C1 N1 C4 C5 -179.0(12) . . . . ?
C2 C3 C4 N1 -2.8(14) . . . . ?
C2 C3 C4 C5 177.2(14) . . . . ?
C13 C3 C4 N1 173.0(13) . . . . ?
C13 C3 C4 C5 -7(2) . . . . ?
N1 C4 C5 C6 0.0(19) . . . . ?
N1 C4 C5 C18 174.5(11) . . . . ?
C3 C4 C5 C6 -179.9(13) . . . . ?
C3 C4 C5 C18 -5(2) . . . . ?
B N2 C6 C5 -7.2(19) . . . . ?
B N2 C6 C7 175.7(11) . . . . ?
C9 N2 C6 C5 176.2(12) . . . . ?
C9 N2 C6 C7 -0.9(15) . . . . ?
C4 C5 C6 N2 -4.2(19) . . . . ?
C4 C5 C6 C7 172.3(13) . . . . ?
C18 C5 C6 N2 -178.7(11) . . . . ?
C18 C5 C6 C7 -2(2) . . . . ?
N2 C6 C7 C8 0.7(14) . . . . ?
N2 C6 C7 C14 178.9(13) . . . . ?
C5 C6 C7 C8 -176.1(14) . . . . ?
C5 C6 C7 C14 2(2) . . . . ?
C6 C7 C8 C9 -0.2(15) . . . . ?
C6 C7 C8 C15 176.2(14) . . . . ?
C14 C7 C8 C9 -178.5(13) . . . . ?
C14 C7 C8 C15 -2(2) . . . . ?
B N2 C9 C8 -175.7(12) . . . . ?
B N2 C9 C17 4(2) . . . . ?
C6 N2 C9 C8 0.8(15) . . . . ?
C6 N2 C9 C17 -179.5(15) . . . . ?
C7 C8 C9 N2 -0.3(16) . . . . ?
C7 C8 C9 C17 179.9(14) . . . . ?
C15 C8 C9 N2 -176.8(14) . . . . ?
C15 C8 C9 C17 3(2) . . . . ?
C1 C2 C11 C12 -71.3(17) . . . . ?
C3 C2 C11 C12 110.1(16) . . . . ?
C7 C8 C15 C16 -88.8(19) . . . . ?
C9 C8 C15 C16 87.0(19) . . . . ?
C4 C5 C18 C19 109.3(15) . . . . ?
C4 C5 C18 C23 -71.9(17) . . . . ?
C6 C5 C18 C19 -76.1(17) . . . . ?
C6 C5 C18 C23 102.8(14) . . . . ?
C5 C18 C19 C20 -179.5(13) . . . . ?
C23 C18 C19 C20 2(2) . . . . ?
C18 C19 C20 C21 -3(2) . . . . ?
C19 C20 C21 P -176.8(11) . . . . ?
C19 C20 C21 C22 3(2) . . . . ?
Au P C21 C20 -48.3(12) . . . . ?
Au P C21 C22 132.1(10) . . . . ?
C24 P C21 C20 -173.3(11) . . . . ?
C24 P C21 C22 7.2(12) . . . . ?
C30 P C21 C20 77.4(12) . . . . ?
C30 P C21 C22 -102.2(11) . . . . ?
P C21 C22 C23 177.5(10) . . . . ?
C20 C21 C22 C23 -2(2) . . . . ?
C5 C18 C23 C22 -179.8(12) . . . . ?
C19 C18 C23 C22 -1(2) . . . . ?
C21 C22 C23 C18 1(2) . . . . ?
Au P C24 C25 -22.9(12) . . . . ?
Au P C24 C29 157.4(11) . . . . ?
C21 P C24 C25 100.4(12) . . . . ?
C21 P C24 C29 -79.4(12) . . . . ?
C30 P C24 C25 -149.2(11) . . . . ?
C30 P C24 C29 31.1(13) . . . . ?
P C24 C25 C26 179.0(12) . . . . ?
C29 C24 C25 C26 -1(2) . . . . ?
C24 C25 C26 C27 1(3) . . . . ?
C25 C26 C27 C28 -1(3) . . . . ?
C26 C27 C28 C29 2(3) . . . . ?
P C24 C29 C28 -177.8(12) . . . . ?
C25 C24 C29 C28 3(2) . . . . ?
C27 C28 C29 C24 -3(2) . . . . ?
Au P C30 C31 -35.3(13) . . . . ?
Au P C30 C35 152.4(11) . . . . ?
C21 P C30 C31 -157.6(12) . . . . ?
C21 P C30 C35 30.1(14) . . . . ?
C24 P C30 C31 89.4(12) . . . . ?
C24 P C30 C35 -82.9(14) . . . . ?
P C30 C31 C32 -170.8(12) . . . . ?
C35 C30 C31 C32 2(2) . . . . ?
C30 C31 C32 C33 1(2) . . . . ?
C31 C32 C33 C34 -2(2) . . . . ?
C32 C33 C34 C35 0(2) . . . . ?
C33 C34 C35 C30 2(2) . . . . ?
P C30 C35 C34 169.1(11) . . . . ?
C31 C30 C35 C34 -3(2) . . . . ?
N1 B C36 C37 -13.6(16) . . . . ?
N1 B C36 C41 170.3(12) . . . . ?
N2 B C36 C37 99.0(14) . . . . ?
N2 B C36 C41 -77.2(16) . . . . ?
C42 B C36 C37 -137.6(13) . . . . ?
C42 B C36 C41 46.3(17) . . . . ?
B C36 C37 C38 -175.2(12) . . . . ?
C41 C36 C37 C38 1(2) . . . . ?
C36 C37 C38 C39 1(2) . . . . ?
C37 C38 C39 C40 -1(2) . . . . ?
C38 C39 C40 C41 0(2) . . . . ?
B C36 C41 C40 174.1(13) . . . . ?
C37 C36 C41 C40 -2(2) . . . . ?
C39 C40 C41 C36 2(2) . . . . ?
N1 B C42 C43 -107.0(14) . . . . ?
N1 B C42 C47 74.4(15) . . . . ?
N2 B C42 C43 139.3(13) . . . . ?
N2 B C42 C47 -39.3(15) . . . . ?
C36 B C42 C43 15.6(18) . . . . ?
C36 B C42 C47 -162.9(12) . . . . ?
B C42 C43 C44 -179.3(13) . . . . ?
C47 C42 C43 C44 -1(2) . . . . ?
C42 C43 C44 C45 2(2) . . . . ?
C43 C44 C45 C46 -2(2) . . . . ?
C44 C45 C46 C47 0(2) . . . . ?
B C42 C47 C46 177.5(13) . . . . ?
C43 C42 C47 C46 -1(2) . . . . ?
C45 C46 C47 C42 2(2) . . . . ?

_refine_diff_density_max         3.131
_refine_diff_density_min         -1.661
_refine_diff_density_rms         0.228

_shelxl_version_number           2013-2

_database_code_depnum_ccdc_archive 'CCDC 987391'
