# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2016

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

data_nelson_paul_cucl
_database_code_depnum_ccdc_archive 'CCDC 1481901'
_audit_update_record             
;
2016-05-25 deposited with the CCDC.
2016-06-16 downloaded from the CCDC.
;

#--------------------------------------------------------
#--------------CU COMPLEX-------------------------------
#-------------------------------------------------------

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C45 H40 Cl Cu N2'
_chemical_formula_weight         707.78

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P21/c

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

_cell_length_a                   18.1556(9)
_cell_length_b                   9.0431(4)
_cell_length_c                   22.1244(14)
_cell_angle_alpha                90.00
_cell_angle_beta                 96.965(5)
_cell_angle_gamma                90.00
_cell_volume                     3605.6(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    3813
_cell_measurement_theta_min      3.1370
_cell_measurement_theta_max      28.3940


_exptl_crystal_description       tablet
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.304
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1480
_exptl_absorpt_coefficient_mu    0.714
_exptl_absorpt_correction_T_min  0.45784
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;


_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Oxford Diffraction Gemini S'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            17499
_diffrn_reflns_av_R_equivalents  0.0373
_diffrn_reflns_av_sigmaI/netI    0.0686
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         3.05
_diffrn_reflns_theta_max         29.77
_reflns_number_total             8884
_reflns_number_gt                6420
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       CrysalisPro
_computing_cell_refinement       CrysalisPro
_computing_data_reduction        CrysalisPro
_computing_structure_solution    SIR92
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0338P)²+1.3434P] 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         8884
_refine_ls_number_parameters     446
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0833
_refine_ls_R_factor_gt           0.0519
_refine_ls_wR_factor_ref         0.1078
_refine_ls_wR_factor_gt          0.0949
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_restrained_S_all      1.040
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.130020(15) 0.16039(4) 0.620741(13) 0.02245(9) Uani 1 1 d . . .
Cl1 Cl 0.10842(4) 0.38498(8) 0.60504(3) 0.03639(17) Uani 1 1 d . . .
N1 N 0.17204(10) -0.1377(2) 0.59156(8) 0.0201(4) Uani 1 1 d . . .
N2 N 0.16477(10) -0.1144(2) 0.68639(8) 0.0193(4) Uani 1 1 d . . .
C1 C 0.15551(12) -0.0385(3) 0.63348(10) 0.0200(5) Uani 1 1 d . . .
C2 C 0.18961(13) -0.2745(3) 0.61775(11) 0.0238(5) Uani 1 1 d . . .
H2 H 0.2024 -0.3616 0.5974 0.029 Uiso 1 1 calc R . .
C3 C 0.18505(13) -0.2597(3) 0.67764(11) 0.0226(5) Uani 1 1 d . . .
H3 H 0.1940 -0.3341 0.7079 0.027 Uiso 1 1 calc R . .
C4 C 0.16886(12) -0.1097(3) 0.52686(10) 0.0204(5) Uani 1 1 d . . .
C5 C 0.22558(12) -0.0313(3) 0.50483(10) 0.0196(5) Uani 1 1 d . . .
C6 C 0.22167(13) -0.0116(3) 0.44212(10) 0.0233(5) Uani 1 1 d . . .
H6 H 0.2600 0.0414 0.4259 0.028 Uiso 1 1 calc R . .
C7 C 0.16284(13) -0.0679(3) 0.40257(11) 0.0268(6) Uani 1 1 d . . .
C8 C 0.10718(14) -0.1435(3) 0.42644(11) 0.0308(6) Uani 1 1 d . . .
H8 H 0.0669 -0.1818 0.3996 0.037 Uiso 1 1 calc R . .
C9 C 0.10826(13) -0.1653(3) 0.48899(11) 0.0270(6) Uani 1 1 d . . .
C10 C 0.16112(14) -0.0451(4) 0.33489(11) 0.0351(7) Uani 1 1 d . . .
H10A H 0.1218 -0.1061 0.3133 0.053 Uiso 1 1 calc R . .
H10B H 0.2091 -0.0737 0.3223 0.053 Uiso 1 1 calc R . .
H10C H 0.1514 0.0593 0.3251 0.053 Uiso 1 1 calc R . .
C11 C 0.04593(14) -0.2436(4) 0.51418(12) 0.0388(7) Uani 1 1 d . . .
H11A H 0.0645 -0.3355 0.5340 0.058 Uiso 1 1 calc R . .
H11B H 0.0068 -0.2666 0.4810 0.058 Uiso 1 1 calc R . .
H11C H 0.0258 -0.1799 0.5440 0.058 Uiso 1 1 calc R . .
C12 C 0.28957(12) 0.0323(3) 0.54805(10) 0.0207(5) Uani 1 1 d . . .
H12 H 0.2661 0.0820 0.5813 0.025 Uiso 1 1 calc R . .
C13 C 0.33122(14) 0.1525(3) 0.51883(10) 0.0265(6) Uani 1 1 d . . .
C14 C 0.29987(18) 0.2914(3) 0.51022(12) 0.0382(7) Uani 1 1 d . . .
H14 H 0.2531 0.3111 0.5237 0.046 Uiso 1 1 calc R . .
C15 C 0.3360(2) 0.4017(4) 0.48220(13) 0.0545(10) Uani 1 1 d . . .
H15 H 0.3132 0.4958 0.4755 0.065 Uiso 1 1 calc R . .
C16 C 0.4051(2) 0.3765(4) 0.46390(14) 0.0566(11) Uani 1 1 d . . .
H16 H 0.4305 0.4536 0.4458 0.068 Uiso 1 1 calc R . .
C17 C 0.43642(18) 0.2397(4) 0.47206(13) 0.0496(9) Uani 1 1 d . . .
H17 H 0.4837 0.2214 0.4594 0.060 Uiso 1 1 calc R . .
C18 C 0.39995(14) 0.1275(4) 0.49864(11) 0.0340(7) Uani 1 1 d . . .
H18 H 0.4220 0.0323 0.5032 0.041 Uiso 1 1 calc R . .
C19 C 0.34190(12) -0.0835(3) 0.57942(10) 0.0219(5) Uani 1 1 d . . .
C20 C 0.34405(13) -0.2276(3) 0.56017(11) 0.0271(6) Uani 1 1 d . . .
H20 H 0.3116 -0.2588 0.5256 0.033 Uiso 1 1 calc R . .
C21 C 0.39348(14) -0.3289(3) 0.59085(12) 0.0351(7) Uani 1 1 d . . .
H21 H 0.3935 -0.4291 0.5779 0.042 Uiso 1 1 calc R . .
C22 C 0.44205(15) -0.2829(4) 0.63977(12) 0.0400(8) Uani 1 1 d . . .
H22 H 0.4757 -0.3514 0.6607 0.048 Uiso 1 1 calc R . .
C23 C 0.44191(14) -0.1391(4) 0.65823(12) 0.0405(8) Uani 1 1 d . . .
H23 H 0.4765 -0.1075 0.6914 0.049 Uiso 1 1 calc R . .
C24 C 0.39191(12) -0.0384(3) 0.62918(11) 0.0291(6) Uani 1 1 d . . .
H24 H 0.3916 0.0610 0.6430 0.035 Uiso 1 1 calc R . .
C25 C 0.14970(12) -0.0550(3) 0.74429(10) 0.0202(5) Uani 1 1 d . . .
C26 C 0.20516(12) 0.0188(3) 0.78142(10) 0.0210(5) Uani 1 1 d . . .
C27 C 0.18712(13) 0.0751(3) 0.83623(11) 0.0269(6) Uani 1 1 d . . .
H27 H 0.2236 0.1285 0.8618 0.032 Uiso 1 1 calc R . .
C28 C 0.11767(14) 0.0557(3) 0.85465(11) 0.0302(6) Uani 1 1 d . . .
C29 C 0.06433(13) -0.0222(3) 0.81676(12) 0.0298(6) Uani 1 1 d . . .
H29 H 0.0169 -0.0383 0.8296 0.036 Uiso 1 1 calc R . .
C30 C 0.07863(12) -0.0768(3) 0.76090(12) 0.0256(6) Uani 1 1 d . . .
C31 C 0.10060(16) 0.1126(4) 0.91538(13) 0.0494(9) Uani 1 1 d . . .
H31A H 0.0501 0.0837 0.9217 0.074 Uiso 1 1 calc R . .
H31B H 0.1047 0.2207 0.9161 0.074 Uiso 1 1 calc R . .
H31C H 0.1360 0.0706 0.9478 0.074 Uiso 1 1 calc R . .
C32 C 0.02001(13) -0.1582(4) 0.71991(13) 0.0391(7) Uani 1 1 d . . .
H32A H -0.0249 -0.1672 0.7401 0.059 Uiso 1 1 calc R . .
H32B H 0.0382 -0.2570 0.7112 0.059 Uiso 1 1 calc R . .
H32C H 0.0085 -0.1034 0.6817 0.059 Uiso 1 1 calc R . .
C33 C 0.28423(12) 0.0309(3) 0.76590(10) 0.0205(5) Uani 1 1 d . . .
H33 H 0.2840 -0.0091 0.7237 0.025 Uiso 1 1 calc R . .
C34 C 0.33880(12) -0.0642(3) 0.80767(10) 0.0217(5) Uani 1 1 d . . .
C35 C 0.31752(14) -0.1610(3) 0.85067(11) 0.0265(6) Uani 1 1 d . . .
H35 H 0.2666 -0.1687 0.8562 0.032 Uiso 1 1 calc R . .
C36 C 0.36943(15) -0.2470(3) 0.88588(12) 0.0330(6) Uani 1 1 d . . .
H36 H 0.3538 -0.3115 0.9157 0.040 Uiso 1 1 calc R . .
C37 C 0.44360(15) -0.2398(3) 0.87803(12) 0.0333(7) Uani 1 1 d . . .
H37 H 0.4791 -0.2990 0.9022 0.040 Uiso 1 1 calc R . .
C38 C 0.46527(14) -0.1462(3) 0.83500(12) 0.0343(7) Uani 1 1 d . . .
H38 H 0.5160 -0.1419 0.8286 0.041 Uiso 1 1 calc R . .
C39 C 0.41398(13) -0.0577(3) 0.80058(11) 0.0269(6) Uani 1 1 d . . .
H39 H 0.4303 0.0087 0.7717 0.032 Uiso 1 1 calc R . .
C40 C 0.30821(12) 0.1921(3) 0.76388(10) 0.0203(5) Uani 1 1 d . . .
C41 C 0.29464(13) 0.2712(3) 0.70988(11) 0.0252(6) Uani 1 1 d . . .
H41 H 0.2710 0.2235 0.6745 0.030 Uiso 1 1 calc R . .
C42 C 0.31487(14) 0.4177(3) 0.70668(12) 0.0315(6) Uani 1 1 d . . .
H42 H 0.3052 0.4699 0.6693 0.038 Uiso 1 1 calc R . .
C43 C 0.34916(14) 0.4886(3) 0.75769(12) 0.0325(6) Uani 1 1 d . . .
H43 H 0.3630 0.5896 0.7557 0.039 Uiso 1 1 calc R . .
C44 C 0.36308(14) 0.4116(3) 0.81154(12) 0.0320(6) Uani 1 1 d . . .
H44 H 0.3865 0.4600 0.8469 0.038 Uiso 1 1 calc R . .
C45 C 0.34335(13) 0.2645(3) 0.81472(11) 0.0271(6) Uani 1 1 d . . .
H45 H 0.3539 0.2124 0.8521 0.032 Uiso 1 1 calc R . .


_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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
Cu1 C1 1.870(3) . ?
Cu1 Cl1 2.0896(8) . ?
N1 C1 1.350(3) . ?
N1 C2 1.387(3) . ?
N1 C4 1.448(3) . ?
N2 C1 1.350(3) . ?
N2 C3 1.384(3) . ?
N2 C25 1.445(3) . ?
C2 C3 1.344(3) . ?
C2 H2 0.9500 . ?
C3 H3 0.9500 . ?
C4 C5 1.386(3) . ?
C4 C9 1.394(3) . ?
C5 C6 1.392(3) . ?
C5 C12 1.525(3) . ?
C6 C7 1.392(3) . ?
C6 H6 0.9500 . ?
C7 C8 1.377(4) . ?
C7 C10 1.508(3) . ?
C8 C9 1.396(3) . ?
C8 H8 0.9500 . ?
C9 C11 1.499(4) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.513(3) . ?
C12 C19 1.524(3) . ?
C12 H12 1.0000 . ?
C13 C14 1.382(4) . ?
C13 C18 1.394(4) . ?
C14 C15 1.382(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.383(5) . ?
C15 H15 0.9500 . ?
C16 C17 1.365(5) . ?
C16 H16 0.9500 . ?
C17 C18 1.381(4) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C20 1.373(4) . ?
C19 C24 1.400(3) . ?
C20 C21 1.399(4) . ?
C20 H20 0.9500 . ?
C21 C22 1.375(4) . ?
C21 H21 0.9500 . ?
C22 C23 1.363(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.388(4) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C26 1.390(3) . ?
C25 C30 1.398(3) . ?
C26 C27 1.390(3) . ?
C26 C33 1.520(3) . ?
C27 C28 1.383(3) . ?
C27 H27 0.9500 . ?
C28 C29 1.393(4) . ?
C28 C31 1.506(4) . ?
C29 C30 1.384(4) . ?
C29 H29 0.9500 . ?
C30 C32 1.504(4) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C40 1.523(3) . ?
C33 C34 1.534(3) . ?
C33 H33 1.0000 . ?
C34 C35 1.382(3) . ?
C34 C39 1.394(3) . ?
C35 C36 1.386(4) . ?
C35 H35 0.9500 . ?
C36 C37 1.380(4) . ?
C36 H36 0.9500 . ?
C37 C38 1.367(4) . ?
C37 H37 0.9500 . ?
C38 C39 1.384(4) . ?
C38 H38 0.9500 . ?
C39 H39 0.9500 . ?
C40 C45 1.388(3) . ?
C40 C41 1.388(3) . ?
C41 C42 1.379(4) . ?
C41 H41 0.9500 . ?
C42 C43 1.379(4) . ?
C42 H42 0.9500 . ?
C43 C44 1.377(4) . ?
C43 H43 0.9500 . ?
C44 C45 1.382(4) . ?
C44 H44 0.9500 . ?
C45 H45 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Cu1 Cl1 176.32(7) . . ?
C1 N1 C2 111.38(19) . . ?
C1 N1 C4 125.3(2) . . ?
C2 N1 C4 123.3(2) . . ?
C1 N2 C3 111.61(19) . . ?
C1 N2 C25 124.3(2) . . ?
C3 N2 C25 124.0(2) . . ?
N1 C1 N2 104.1(2) . . ?
N1 C1 Cu1 127.37(17) . . ?
N2 C1 Cu1 128.47(18) . . ?
C3 C2 N1 106.5(2) . . ?
C3 C2 H2 126.7 . . ?
N1 C2 H2 126.7 . . ?
C2 C3 N2 106.4(2) . . ?
C2 C3 H3 126.8 . . ?
N2 C3 H3 126.8 . . ?
C5 C4 C9 122.6(2) . . ?
C5 C4 N1 119.65(19) . . ?
C9 C4 N1 117.7(2) . . ?
C4 C5 C6 117.7(2) . . ?
C4 C5 C12 121.0(2) . . ?
C6 C5 C12 121.3(2) . . ?
C5 C6 C7 121.5(2) . . ?
C5 C6 H6 119.3 . . ?
C7 C6 H6 119.3 . . ?
C8 C7 C6 118.9(2) . . ?
C8 C7 C10 121.4(2) . . ?
C6 C7 C10 119.7(2) . . ?
C7 C8 C9 121.8(2) . . ?
C7 C8 H8 119.1 . . ?
C9 C8 H8 119.1 . . ?
C4 C9 C8 117.4(2) . . ?
C4 C9 C11 121.6(2) . . ?
C8 C9 C11 121.0(2) . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C13 C12 C19 111.84(19) . . ?
C13 C12 C5 112.66(19) . . ?
C19 C12 C5 114.3(2) . . ?
C13 C12 H12 105.7 . . ?
C19 C12 H12 105.7 . . ?
C5 C12 H12 105.7 . . ?
C14 C13 C18 118.2(3) . . ?
C14 C13 C12 119.5(2) . . ?
C18 C13 C12 122.3(2) . . ?
C15 C14 C13 120.5(3) . . ?
C15 C14 H14 119.7 . . ?
C13 C14 H14 119.7 . . ?
C14 C15 C16 120.6(3) . . ?
C14 C15 H15 119.7 . . ?
C16 C15 H15 119.7 . . ?
C17 C16 C15 119.2(3) . . ?
C17 C16 H16 120.4 . . ?
C15 C16 H16 120.4 . . ?
C16 C17 C18 120.6(3) . . ?
C16 C17 H17 119.7 . . ?
C18 C17 H17 119.7 . . ?
C17 C18 C13 120.8(3) . . ?
C17 C18 H18 119.6 . . ?
C13 C18 H18 119.6 . . ?
C20 C19 C24 118.7(2) . . ?
C20 C19 C12 123.4(2) . . ?
C24 C19 C12 117.8(2) . . ?
C19 C20 C21 120.8(2) . . ?
C19 C20 H20 119.6 . . ?
C21 C20 H20 119.6 . . ?
C22 C21 C20 119.8(3) . . ?
C22 C21 H21 120.1 . . ?
C20 C21 H21 120.1 . . ?
C23 C22 C21 120.0(3) . . ?
C23 C22 H22 120.0 . . ?
C21 C22 H22 120.0 . . ?
C22 C23 C24 120.8(3) . . ?
C22 C23 H23 119.6 . . ?
C24 C23 H23 119.6 . . ?
C23 C24 C19 119.9(3) . . ?
C23 C24 H24 120.1 . . ?
C19 C24 H24 120.1 . . ?
C26 C25 C30 122.5(2) . . ?
C26 C25 N2 120.0(2) . . ?
C30 C25 N2 117.4(2) . . ?
C25 C26 C27 117.4(2) . . ?
C25 C26 C33 122.5(2) . . ?
C27 C26 C33 119.9(2) . . ?
C28 C27 C26 122.0(2) . . ?
C28 C27 H27 119.0 . . ?
C26 C27 H27 119.0 . . ?
C27 C28 C29 118.6(2) . . ?
C27 C28 C31 120.9(2) . . ?
C29 C28 C31 120.4(2) . . ?
C30 C29 C28 121.7(2) . . ?
C30 C29 H29 119.1 . . ?
C28 C29 H29 119.1 . . ?
C29 C30 C25 117.6(2) . . ?
C29 C30 C32 121.1(2) . . ?
C25 C30 C32 121.2(2) . . ?
C28 C31 H31A 109.5 . . ?
C28 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C28 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C26 C33 C40 110.9(2) . . ?
C26 C33 C34 112.45(19) . . ?
C40 C33 C34 112.86(18) . . ?
C26 C33 H33 106.7 . . ?
C40 C33 H33 106.7 . . ?
C34 C33 H33 106.7 . . ?
C35 C34 C39 117.6(2) . . ?
C35 C34 C33 123.8(2) . . ?
C39 C34 C33 118.5(2) . . ?
C34 C35 C36 121.0(2) . . ?
C34 C35 H35 119.5 . . ?
C36 C35 H35 119.5 . . ?
C37 C36 C35 120.7(3) . . ?
C37 C36 H36 119.7 . . ?
C35 C36 H36 119.7 . . ?
C38 C37 C36 119.0(2) . . ?
C38 C37 H37 120.5 . . ?
C36 C37 H37 120.5 . . ?
C37 C38 C39 120.7(3) . . ?
C37 C38 H38 119.7 . . ?
C39 C38 H38 119.7 . . ?
C38 C39 C34 121.1(3) . . ?
C38 C39 H39 119.5 . . ?
C34 C39 H39 119.5 . . ?
C45 C40 C41 118.1(2) . . ?
C45 C40 C33 122.2(2) . . ?
C41 C40 C33 119.8(2) . . ?
C42 C41 C40 121.2(2) . . ?
C42 C41 H41 119.4 . . ?
C40 C41 H41 119.4 . . ?
C43 C42 C41 120.1(2) . . ?
C43 C42 H42 120.0 . . ?
C41 C42 H42 120.0 . . ?
C44 C43 C42 119.4(3) . . ?
C44 C43 H43 120.3 . . ?
C42 C43 H43 120.3 . . ?
C43 C44 C45 120.6(3) . . ?
C43 C44 H44 119.7 . . ?
C45 C44 H44 119.7 . . ?
C44 C45 C40 120.6(2) . . ?
C44 C45 H45 119.7 . . ?
C40 C45 H45 119.7 . . ?

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
C2 N1 C1 N2 1.4(2) . . . . ?
C4 N1 C1 N2 178.71(19) . . . . ?
C2 N1 C1 Cu1 178.91(16) . . . . ?
C4 N1 C1 Cu1 -3.8(3) . . . . ?
C3 N2 C1 N1 -1.4(2) . . . . ?
C25 N2 C1 N1 -176.81(19) . . . . ?
C3 N2 C1 Cu1 -178.83(16) . . . . ?
C25 N2 C1 Cu1 5.8(3) . . . . ?
Cl1 Cu1 C1 N1 -65.2(12) . . . . ?
Cl1 Cu1 C1 N2 111.7(11) . . . . ?
C1 N1 C2 C3 -1.0(3) . . . . ?
C4 N1 C2 C3 -178.29(19) . . . . ?
N1 C2 C3 N2 0.1(3) . . . . ?
C1 N2 C3 C2 0.9(3) . . . . ?
C25 N2 C3 C2 176.3(2) . . . . ?
C1 N1 C4 C5 78.0(3) . . . . ?
C2 N1 C4 C5 -105.0(3) . . . . ?
C1 N1 C4 C9 -102.7(3) . . . . ?
C2 N1 C4 C9 74.2(3) . . . . ?
C9 C4 C5 C6 -1.5(4) . . . . ?
N1 C4 C5 C6 177.7(2) . . . . ?
C9 C4 C5 C12 177.9(2) . . . . ?
N1 C4 C5 C12 -2.9(3) . . . . ?
C4 C5 C6 C7 0.2(4) . . . . ?
C12 C5 C6 C7 -179.2(2) . . . . ?
C5 C6 C7 C8 0.6(4) . . . . ?
C5 C6 C7 C10 -179.5(2) . . . . ?
C6 C7 C8 C9 -0.1(4) . . . . ?
C10 C7 C8 C9 179.9(3) . . . . ?
C5 C4 C9 C8 2.0(4) . . . . ?
N1 C4 C9 C8 -177.3(2) . . . . ?
C5 C4 C9 C11 -177.1(3) . . . . ?
N1 C4 C9 C11 3.6(4) . . . . ?
C7 C8 C9 C4 -1.1(4) . . . . ?
C7 C8 C9 C11 178.0(3) . . . . ?
C4 C5 C12 C13 -161.4(2) . . . . ?
C6 C5 C12 C13 17.9(3) . . . . ?
C4 C5 C12 C19 69.4(3) . . . . ?
C6 C5 C12 C19 -111.2(3) . . . . ?
C19 C12 C13 C14 -154.2(2) . . . . ?
C5 C12 C13 C14 75.3(3) . . . . ?
C19 C12 C13 C18 27.4(3) . . . . ?
C5 C12 C13 C18 -103.0(3) . . . . ?
C18 C13 C14 C15 0.1(4) . . . . ?
C12 C13 C14 C15 -178.3(2) . . . . ?
C13 C14 C15 C16 -1.9(4) . . . . ?
C14 C15 C16 C17 2.0(4) . . . . ?
C15 C16 C17 C18 -0.4(4) . . . . ?
C16 C17 C18 C13 -1.4(4) . . . . ?
C14 C13 C18 C17 1.5(4) . . . . ?
C12 C13 C18 C17 179.9(2) . . . . ?
C13 C12 C19 C20 -113.6(3) . . . . ?
C5 C12 C19 C20 16.0(3) . . . . ?
C13 C12 C19 C24 64.2(3) . . . . ?
C5 C12 C19 C24 -166.2(2) . . . . ?
C24 C19 C20 C21 2.1(4) . . . . ?
C12 C19 C20 C21 179.9(2) . . . . ?
C19 C20 C21 C22 -1.9(4) . . . . ?
C20 C21 C22 C23 0.0(4) . . . . ?
C21 C22 C23 C24 1.6(4) . . . . ?
C22 C23 C24 C19 -1.4(4) . . . . ?
C20 C19 C24 C23 -0.5(4) . . . . ?
C12 C19 C24 C23 -178.4(2) . . . . ?
C1 N2 C25 C26 -89.3(3) . . . . ?
C3 N2 C25 C26 95.8(3) . . . . ?
C1 N2 C25 C30 91.4(3) . . . . ?
C3 N2 C25 C30 -83.4(3) . . . . ?
C30 C25 C26 C27 -1.6(4) . . . . ?
N2 C25 C26 C27 179.2(2) . . . . ?
C30 C25 C26 C33 174.6(2) . . . . ?
N2 C25 C26 C33 -4.6(4) . . . . ?
C25 C26 C27 C28 1.9(4) . . . . ?
C33 C26 C27 C28 -174.4(2) . . . . ?
C26 C27 C28 C29 -0.3(4) . . . . ?
C26 C27 C28 C31 177.6(3) . . . . ?
C27 C28 C29 C30 -1.7(4) . . . . ?
C31 C28 C29 C30 -179.5(3) . . . . ?
C28 C29 C30 C25 1.9(4) . . . . ?
C28 C29 C30 C32 -178.8(3) . . . . ?
C26 C25 C30 C29 -0.2(4) . . . . ?
N2 C25 C30 C29 179.0(2) . . . . ?
C26 C25 C30 C32 -179.5(3) . . . . ?
N2 C25 C30 C32 -0.3(4) . . . . ?
C25 C26 C33 C40 123.9(2) . . . . ?
C27 C26 C33 C40 -60.0(3) . . . . ?
C25 C26 C33 C34 -108.7(3) . . . . ?
C27 C26 C33 C34 67.4(3) . . . . ?
C26 C33 C34 C35 5.8(3) . . . . ?
C40 C33 C34 C35 132.2(2) . . . . ?
C26 C33 C34 C39 -176.7(2) . . . . ?
C40 C33 C34 C39 -50.3(3) . . . . ?
C39 C34 C35 C36 0.7(4) . . . . ?
C33 C34 C35 C36 178.2(2) . . . . ?
C34 C35 C36 C37 -1.2(4) . . . . ?
C35 C36 C37 C38 0.1(4) . . . . ?
C36 C37 C38 C39 1.3(4) . . . . ?
C37 C38 C39 C34 -1.7(4) . . . . ?
C35 C34 C39 C38 0.7(4) . . . . ?
C33 C34 C39 C38 -176.9(2) . . . . ?
C26 C33 C40 C45 91.1(3) . . . . ?
C34 C33 C40 C45 -36.1(3) . . . . ?
C26 C33 C40 C41 -88.6(3) . . . . ?
C34 C33 C40 C41 144.2(2) . . . . ?
C45 C40 C41 C42 -0.5(4) . . . . ?
C33 C40 C41 C42 179.3(2) . . . . ?
C40 C41 C42 C43 -0.1(4) . . . . ?
C41 C42 C43 C44 0.2(4) . . . . ?
C42 C43 C44 C45 0.3(4) . . . . ?
C43 C44 C45 C40 -0.9(4) . . . . ?
C41 C40 C45 C44 1.0(4) . . . . ?
C33 C40 C45 C44 -178.8(2) . . . . ?

_diffrn_measured_fraction_theta_max 0.861
_diffrn_reflns_theta_full        27.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.464
_refine_diff_density_min         -0.533
_refine_diff_density_rms         0.068
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_paulagcl
_database_code_depnum_ccdc_archive 'CCDC 1481902'
_audit_update_record             
;
2016-05-25 deposited with the CCDC.
2016-06-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C45 H40 Ag Cl N2'
_chemical_formula_weight         752.11

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ag Ag -0.8971 1.1015 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_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                   18.2111(8)
_cell_length_b                   9.2144(5)
_cell_length_c                   21.9147(16)
_cell_angle_alpha                90
_cell_angle_beta                 97.416(5)
_cell_angle_gamma                90
_cell_volume                     3646.6(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    7521
_cell_measurement_theta_min      3.1010
_cell_measurement_theta_max      28.9530

_exptl_crystal_description       lath
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.02

_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.370
_exptl_crystal_F_000             1552
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_absorpt_coefficient_mu    0.660
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.27286
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Oxford Diffraction Gemini S'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            34193
_diffrn_reflns_av_unetI/netI     0.0560
_diffrn_reflns_av_R_equivalents  0.0665
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         2.704
_diffrn_reflns_theta_max         27.998
_diffrn_reflns_theta_full        27.000
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             8669
_reflns_number_gt                6739
_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
_computing_cell_refinement       CrysalisPro
_computing_data_reduction        CrysalisPro
_computing_structure_solution    SIR92
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0770P)²+1.2511P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8669
_refine_ls_number_parameters     465
_refine_ls_number_restraints     59
_refine_ls_R_factor_all          0.0778
_refine_ls_R_factor_gt           0.0581
_refine_ls_wR_factor_ref         0.1498
_refine_ls_wR_factor_gt          0.1358
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_restrained_S_all      1.067
_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
Ag1 Ag 0.37437(2) -0.17422(3) 0.88120(2) 0.03137(11) Uani 1 1 d . . . . .
Cl1 Cl 0.39699(5) -0.41764(10) 0.89651(5) 0.0464(3) Uani 1 1 d . . . . .
N1 N 0.32670(14) 0.1359(3) 0.90976(13) 0.0266(6) Uani 1 1 d . . . . .
N2 N 0.33437(14) 0.1124(3) 0.81386(13) 0.0266(6) Uani 1 1 d . . . . .
C1 C 0.34501(16) 0.0399(4) 0.86789(16) 0.0272(7) Uani 1 1 d . . . . .
C2 C 0.30679(18) 0.2673(4) 0.88269(17) 0.0317(7) Uani 1 1 d . . . . .
H2 H 0.2928 0.3521 0.9030 0.038 Uiso 1 1 calc R U . . .
C3 C 0.31093(17) 0.2532(4) 0.82246(17) 0.0306(7) Uani 1 1 d . . . . .
H3 H 0.3000 0.3254 0.7917 0.037 Uiso 1 1 calc R U . . .
C4 C 0.33034(17) 0.1073(4) 0.97484(16) 0.0290(7) Uani 1 1 d . . . . .
C5 C 0.27345(16) 0.0294(3) 0.99695(16) 0.0272(7) Uani 1 1 d . . . . .
C6 C 0.27774(17) 0.0101(4) 1.05986(16) 0.0309(7) Uani 1 1 d . . . . .
H6 H 0.2393 -0.0418 1.0757 0.037 Uiso 1 1 calc R U . . .
C7 C 0.33621(18) 0.0638(4) 1.10093(17) 0.0336(8) Uani 1 1 d . . . . .
C8 C 0.3917(2) 0.1397(4) 1.07657(18) 0.0372(8) Uani 1 1 d . . . . .
H8 H 0.4319 0.1777 1.1039 0.045 Uiso 1 1 calc R U . . .
C9 C 0.39071(19) 0.1621(4) 1.01395(18) 0.0333(8) Uani 1 1 d . . . . .
C10 C 0.3384(2) 0.0401(5) 1.16840(17) 0.0454(10) Uani 1 1 d . . . . .
H10A H 0.3472 -0.0629 1.1778 0.068 Uiso 1 1 calc R U . . .
H10B H 0.2910 0.0695 1.1813 0.068 Uiso 1 1 calc R U . . .
H10C H 0.3784 0.0980 1.1905 0.068 Uiso 1 1 calc R U . . .
C11 C 0.4532(2) 0.2379(5) 0.98851(19) 0.0454(10) Uani 1 1 d . . . . .
H11A H 0.4896 0.2710 1.0225 0.068 Uiso 1 1 calc R U . . .
H11B H 0.4338 0.3216 0.9639 0.068 Uiso 1 1 calc R U . . .
H11C H 0.4769 0.1706 0.9625 0.068 Uiso 1 1 calc R U . . .
C12 C 0.20990(16) -0.0316(4) 0.95226(16) 0.0289(7) Uani 1 1 d D U . . .
H12 H 0.2344 -0.0727 0.9178 0.035 Uiso 1 1 calc R U . A 1
C13 C 0.15693(17) 0.0808(4) 0.92194(16) 0.0311(8) Uani 1 1 d . . . . .
C14 C 0.10732(18) 0.0403(4) 0.87062(17) 0.0394(9) Uani 1 1 d . . . . .
H14 H 0.1080 -0.0565 0.8558 0.047 Uiso 1 1 calc R U . . .
C15 C 0.0575(2) 0.1381(5) 0.8413(2) 0.0500(11) Uani 1 1 d . . . . .
H15 H 0.0232 0.1075 0.8074 0.060 Uiso 1 1 calc R U . . .
C16 C 0.0574(2) 0.2805(5) 0.8609(2) 0.0505(11) Uani 1 1 d . . . . .
H16 H 0.0244 0.3488 0.8395 0.061 Uiso 1 1 calc R U . . .
C17 C 0.1056(2) 0.3232(4) 0.9119(2) 0.0446(10) Uani 1 1 d . . . . .
H17 H 0.1053 0.4204 0.9263 0.053 Uiso 1 1 calc R U . . .
C18 C 0.15456(18) 0.2222(4) 0.94163(18) 0.0362(8) Uani 1 1 d . . . . .
H18 H 0.1874 0.2518 0.9767 0.043 Uiso 1 1 calc R U . . .
C19 C 0.176(3) -0.163(4) 0.981(4) 0.033(3) Uani 0.38(2) 1 d D U P B 1
C20 C 0.108(2) -0.153(4) 1.002(2) 0.040(2) Uani 0.38(2) 1 d . U P B 1
H20 H 0.0820 -0.0636 0.9993 0.048 Uiso 0.38(2) 1 calc R U P B 1
C21 C 0.0766(12) -0.277(3) 1.0265(14) 0.046(3) Uani 0.38(2) 1 d . U P B 1
H21 H 0.0283 -0.2740 1.0385 0.055 Uiso 0.38(2) 1 calc R U P B 1
C22 C 0.1178(14) -0.403(3) 1.0330(12) 0.049(3) Uani 0.38(2) 1 d . U P B 1
H22 H 0.0987 -0.4859 1.0516 0.059 Uiso 0.38(2) 1 calc R U P B 1
C23 C 0.1861(13) -0.411(3) 1.0130(14) 0.048(3) Uani 0.38(2) 1 d . U P B 1
H23 H 0.2136 -0.4987 1.0176 0.058 Uiso 0.38(2) 1 calc R U P B 1
C24 C 0.2151(16) -0.292(4) 0.986(2) 0.043(2) Uani 0.38(2) 1 d . U P B 1
H24 H 0.2618 -0.2991 0.9716 0.052 Uiso 0.38(2) 1 calc R U P B 1
C25 C 0.34940(17) 0.0523(4) 0.75614(16) 0.0276(7) Uani 1 1 d . . . . .
C26 C 0.29506(17) -0.0243(4) 0.71924(16) 0.0278(7) Uani 1 1 d . . . . .
C27 C 0.31330(18) -0.0829(4) 0.66457(17) 0.0348(8) Uani 1 1 d . . . . .
H27 H 0.2774 -0.1383 0.6392 0.042 Uiso 1 1 calc R U . . .
C28 C 0.38297(19) -0.0623(4) 0.64616(18) 0.0389(9) Uani 1 1 d . . . . .
C29 C 0.43487(18) 0.0181(4) 0.68384(18) 0.0372(8) Uani 1 1 d . . . . .
H29 H 0.4821 0.0345 0.6712 0.045 Uiso 1 1 calc R U . . .
C30 C 0.41994(17) 0.0753(4) 0.73938(17) 0.0327(8) Uani 1 1 d . . . . .
C31 C 0.4004(2) -0.1225(5) 0.5861(2) 0.0549(11) Uani 1 1 d . . . . .
H31A H 0.3741 -0.0661 0.5521 0.082 Uiso 1 1 calc R U . . .
H31B H 0.3845 -0.2241 0.5823 0.082 Uiso 1 1 calc R U . . .
H31C H 0.4538 -0.1167 0.5845 0.082 Uiso 1 1 calc R U . . .
C32 C 0.47744(19) 0.1603(4) 0.7797(2) 0.0461(10) Uani 1 1 d . . . . .
H32A H 0.4574 0.2557 0.7883 0.069 Uiso 1 1 calc R U . . .
H32B H 0.5213 0.1726 0.7586 0.069 Uiso 1 1 calc R U . . .
H32C H 0.4911 0.1080 0.8184 0.069 Uiso 1 1 calc R U . . .
C33 C 0.21608(16) -0.0373(4) 0.73484(16) 0.0280(7) Uani 1 1 d . . . . .
H33 H 0.2168 0.0015 0.7775 0.034 Uiso 1 1 calc R U . . .
C34 C 0.19167(17) -0.1954(4) 0.73684(17) 0.0295(7) Uani 1 1 d . . . . .
C35 C 0.15770(19) -0.2659(4) 0.68469(18) 0.0356(8) Uani 1 1 d . . . . .
H35 H 0.1484 -0.2148 0.6468 0.043 Uiso 1 1 calc R U . . .
C36 C 0.1372(2) -0.4108(4) 0.68758(19) 0.0390(9) Uani 1 1 d . . . . .
H36 H 0.1142 -0.4583 0.6516 0.047 Uiso 1 1 calc R U . . .
C37 C 0.15008(19) -0.4865(4) 0.74252(19) 0.0397(9) Uani 1 1 d . . . . .
H37 H 0.1356 -0.5852 0.7444 0.048 Uiso 1 1 calc R U . . .
C38 C 0.1839(2) -0.4177(4) 0.79427(19) 0.0399(9) Uani 1 1 d . . . . .
H38 H 0.1934 -0.4688 0.8321 0.048 Uiso 1 1 calc R U . . .
C39 C 0.20425(18) -0.2725(4) 0.79087(17) 0.0339(8) Uani 1 1 d . . . . .
H39 H 0.2274 -0.2255 0.8269 0.041 Uiso 1 1 calc R U . . .
C40 C 0.16225(17) 0.0576(4) 0.69328(16) 0.0294(7) Uani 1 1 d . . . . .
C41 C 0.1838(2) 0.1573(4) 0.65186(17) 0.0328(8) Uani 1 1 d . . . . .
H41 H 0.2348 0.1662 0.6474 0.039 Uiso 1 1 calc R U . . .
C42 C 0.1329(2) 0.2443(4) 0.61684(17) 0.0403(9) Uani 1 1 d . . . . .
H42 H 0.1490 0.3103 0.5880 0.048 Uiso 1 1 calc R U . . .
C43 C 0.0590(2) 0.2357(4) 0.62355(18) 0.0410(9) Uani 1 1 d . . . . .
H43 H 0.0242 0.2964 0.5997 0.049 Uiso 1 1 calc R U . . .
C44 C 0.0359(2) 0.1402(4) 0.6643(2) 0.0427(9) Uani 1 1 d . . . . .
H44 H -0.0150 0.1351 0.6694 0.051 Uiso 1 1 calc R U . . .
C45 C 0.08684(18) 0.0497(4) 0.69856(18) 0.0353(8) Uani 1 1 d . . . . .
H45 H 0.0699 -0.0186 0.7260 0.042 Uiso 1 1 calc R U . . .
C19A C 0.1659(14) -0.148(2) 0.981(2) 0.033(3) Uani 0.62(2) 1 d D . P B 2
C20A C 0.0967(11) -0.123(2) 1.0003(14) 0.040(2) Uani 0.62(2) 1 d . . P B 2
H20A H 0.0749 -0.0292 0.9955 0.048 Uiso 0.62(2) 1 calc R U P B 2
C21A C 0.0604(8) -0.2327(17) 1.0260(8) 0.046(3) Uani 0.62(2) 1 d . . P B 2
H21A H 0.0134 -0.2141 1.0389 0.055 Uiso 0.62(2) 1 calc R U P B 2
C22A C 0.0909(9) -0.3706(17) 1.0337(6) 0.049(3) Uani 0.62(2) 1 d . . P B 2
H22A H 0.0641 -0.4467 1.0500 0.059 Uiso 0.62(2) 1 calc R U P B 2
C23A C 0.1607(9) -0.3962(17) 1.0174(7) 0.048(3) Uani 0.62(2) 1 d . . P B 2
H23A H 0.1835 -0.4883 1.0249 0.058 Uiso 0.62(2) 1 calc R U P B 2
C24A C 0.1968(10) -0.287(2) 0.9901(13) 0.043(2) Uani 0.62(2) 1 d . . P B 2
H24A H 0.2437 -0.3057 0.9773 0.052 Uiso 0.62(2) 1 calc R U P B 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
Ag1 C1 2.055(3) . ?
Ag1 Cl1 2.2974(9) . ?
N1 C1 1.347(4) . ?
N1 C2 1.377(4) . ?
N1 C4 1.443(4) . ?
N2 C1 1.352(4) . ?
N2 C3 1.386(4) . ?
N2 C25 1.439(4) . ?
C2 C3 1.338(5) . ?
C2 H2 0.9500 . ?
C3 H3 0.9500 . ?
C4 C5 1.397(4) . ?
C4 C9 1.398(5) . ?
C5 C6 1.382(5) . ?
C5 C12 1.524(4) . ?
C6 C7 1.394(5) . ?
C6 H6 0.9500 . ?
C7 C8 1.391(5) . ?
C7 C10 1.490(5) . ?
C8 C9 1.385(5) . ?
C8 H8 0.9500 . ?
C9 C11 1.502(5) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.510(5) . ?
C12 C19A 1.526(7) . ?
C12 C19 1.530(9) . ?
C12 H12 1.0000 . ?
C13 C18 1.375(5) . ?
C13 C14 1.399(5) . ?
C14 C15 1.378(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.380(6) . ?
C15 H15 0.9500 . ?
C16 C17 1.387(6) . ?
C16 H16 0.9500 . ?
C17 C18 1.391(5) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C24 1.38(4) . ?
C19 C20 1.38(4) . ?
C20 C21 1.42(4) . ?
C20 H20 0.9500 . ?
C21 C22 1.38(2) . ?
C21 H21 0.9500 . ?
C22 C23 1.37(2) . ?
C22 H22 0.9500 . ?
C23 C24 1.38(4) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C26 1.387(4) . ?
C25 C30 1.397(4) . ?
C26 C27 1.393(5) . ?
C26 C33 1.525(4) . ?
C27 C28 1.393(5) . ?
C27 H27 0.9500 . ?
C28 C29 1.387(5) . ?
C28 C31 1.500(5) . ?
C29 C30 1.385(5) . ?
C29 H29 0.9500 . ?
C30 C32 1.500(5) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C40 1.524(5) . ?
C33 C34 1.526(4) . ?
C33 H33 1.0000 . ?
C34 C39 1.374(5) . ?
C34 C35 1.389(5) . ?
C35 C36 1.391(5) . ?
C35 H35 0.9500 . ?
C36 C37 1.385(6) . ?
C36 H36 0.9500 . ?
C37 C38 1.374(6) . ?
C37 H37 0.9500 . ?
C38 C39 1.393(5) . ?
C38 H38 0.9500 . ?
C39 H39 0.9500 . ?
C40 C41 1.384(5) . ?
C40 C45 1.395(4) . ?
C41 C42 1.381(5) . ?
C41 H41 0.9500 . ?
C42 C43 1.374(5) . ?
C42 H42 0.9500 . ?
C43 C44 1.359(6) . ?
C43 H43 0.9500 . ?
C44 C45 1.392(5) . ?
C44 H44 0.9500 . ?
C45 H45 0.9500 . ?
C19A C24A 1.40(2) . ?
C19A C20A 1.40(2) . ?
C20A C21A 1.37(2) . ?
C20A H20A 0.9500 . ?
C21A C22A 1.388(13) . ?
C21A H21A 0.9500 . ?
C22A C23A 1.384(12) . ?
C22A H22A 0.9500 . ?
C23A C24A 1.38(2) . ?
C23A H23A 0.9500 . ?
C24A H24A 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Ag1 Cl1 175.24(8) . . ?
C1 N1 C2 111.0(3) . . ?
C1 N1 C4 124.7(3) . . ?
C2 N1 C4 124.2(3) . . ?
C1 N2 C3 110.8(3) . . ?
C1 N2 C25 123.9(3) . . ?
C3 N2 C25 125.2(3) . . ?
N1 C1 N2 104.6(3) . . ?
N1 C1 Ag1 128.0(3) . . ?
N2 C1 Ag1 127.2(2) . . ?
C3 C2 N1 107.1(3) . . ?
C3 C2 H2 126.4 . . ?
N1 C2 H2 126.4 . . ?
C2 C3 N2 106.4(3) . . ?
C2 C3 H3 126.8 . . ?
N2 C3 H3 126.8 . . ?
C5 C4 C9 122.2(3) . . ?
C5 C4 N1 119.7(3) . . ?
C9 C4 N1 118.2(3) . . ?
C6 C5 C4 117.6(3) . . ?
C6 C5 C12 122.3(3) . . ?
C4 C5 C12 120.1(3) . . ?
C5 C6 C7 122.6(3) . . ?
C5 C6 H6 118.7 . . ?
C7 C6 H6 118.7 . . ?
C8 C7 C6 117.6(3) . . ?
C8 C7 C10 121.8(3) . . ?
C6 C7 C10 120.6(3) . . ?
C9 C8 C7 122.5(3) . . ?
C9 C8 H8 118.7 . . ?
C7 C8 H8 118.7 . . ?
C8 C9 C4 117.5(3) . . ?
C8 C9 C11 121.5(3) . . ?
C4 C9 C11 120.9(3) . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C13 C12 C5 114.8(3) . . ?
C13 C12 C19A 109.0(10) . . ?
C5 C12 C19A 113.0(18) . . ?
C13 C12 C19 117.3(19) . . ?
C5 C12 C19 110(3) . . ?
C13 C12 H12 104.4 . . ?
C5 C12 H12 104.4 . . ?
C19 C12 H12 104.4 . . ?
C18 C13 C14 117.5(3) . . ?
C18 C13 C12 123.8(3) . . ?
C14 C13 C12 118.7(3) . . ?
C15 C14 C13 121.2(4) . . ?
C15 C14 H14 119.4 . . ?
C13 C14 H14 119.4 . . ?
C14 C15 C16 120.3(4) . . ?
C14 C15 H15 119.9 . . ?
C16 C15 H15 119.9 . . ?
C15 C16 C17 119.6(4) . . ?
C15 C16 H16 120.2 . . ?
C17 C16 H16 120.2 . . ?
C16 C17 C18 119.3(4) . . ?
C16 C17 H17 120.4 . . ?
C18 C17 H17 120.4 . . ?
C13 C18 C17 122.1(4) . . ?
C13 C18 H18 119.0 . . ?
C17 C18 H18 119.0 . . ?
C24 C19 C20 120.1(19) . . ?
C24 C19 C12 120(3) . . ?
C20 C19 C12 120(3) . . ?
C19 C20 C21 120(2) . . ?
C19 C20 H20 120.1 . . ?
C21 C20 H20 120.1 . . ?
C22 C21 C20 119(2) . . ?
C22 C21 H21 120.7 . . ?
C20 C21 H21 120.7 . . ?
C23 C22 C21 120.9(19) . . ?
C23 C22 H22 119.5 . . ?
C21 C22 H22 119.5 . . ?
C22 C23 C24 120(2) . . ?
C22 C23 H23 119.8 . . ?
C24 C23 H23 119.8 . . ?
C23 C24 C19 120(2) . . ?
C23 C24 H24 120.0 . . ?
C19 C24 H24 120.0 . . ?
C26 C25 C30 122.3(3) . . ?
C26 C25 N2 120.4(3) . . ?
C30 C25 N2 117.3(3) . . ?
C25 C26 C27 117.9(3) . . ?
C25 C26 C33 122.1(3) . . ?
C27 C26 C33 119.9(3) . . ?
C26 C27 C28 121.6(3) . . ?
C26 C27 H27 119.2 . . ?
C28 C27 H27 119.2 . . ?
C29 C28 C27 118.5(3) . . ?
C29 C28 C31 121.0(3) . . ?
C27 C28 C31 120.5(4) . . ?
C30 C29 C28 122.1(3) . . ?
C30 C29 H29 119.0 . . ?
C28 C29 H29 119.0 . . ?
C29 C30 C25 117.7(3) . . ?
C29 C30 C32 121.0(3) . . ?
C25 C30 C32 121.4(3) . . ?
C28 C31 H31A 109.5 . . ?
C28 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C28 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C40 C33 C26 111.9(3) . . ?
C40 C33 C34 113.4(3) . . ?
C26 C33 C34 111.6(3) . . ?
C40 C33 H33 106.5 . . ?
C26 C33 H33 106.5 . . ?
C34 C33 H33 106.5 . . ?
C39 C34 C35 118.3(3) . . ?
C39 C34 C33 120.1(3) . . ?
C35 C34 C33 121.6(3) . . ?
C34 C35 C36 120.4(4) . . ?
C34 C35 H35 119.8 . . ?
C36 C35 H35 119.8 . . ?
C37 C36 C35 120.4(4) . . ?
C37 C36 H36 119.8 . . ?
C35 C36 H36 119.8 . . ?
C38 C37 C36 119.6(4) . . ?
C38 C37 H37 120.2 . . ?
C36 C37 H37 120.2 . . ?
C37 C38 C39 119.5(4) . . ?
C37 C38 H38 120.2 . . ?
C39 C38 H38 120.2 . . ?
C34 C39 C38 121.8(3) . . ?
C34 C39 H39 119.1 . . ?
C38 C39 H39 119.1 . . ?
C41 C40 C45 117.0(3) . . ?
C41 C40 C33 123.9(3) . . ?
C45 C40 C33 119.0(3) . . ?
C42 C41 C40 121.5(3) . . ?
C42 C41 H41 119.2 . . ?
C40 C41 H41 119.2 . . ?
C43 C42 C41 120.2(4) . . ?
C43 C42 H42 119.9 . . ?
C41 C42 H42 119.9 . . ?
C44 C43 C42 119.9(4) . . ?
C44 C43 H43 120.1 . . ?
C42 C43 H43 120.1 . . ?
C43 C44 C45 120.1(3) . . ?
C43 C44 H44 120.0 . . ?
C45 C44 H44 120.0 . . ?
C44 C45 C40 121.2(3) . . ?
C44 C45 H45 119.4 . . ?
C40 C45 H45 119.4 . . ?
C24A C19A C20A 118.2(10) . . ?
C24A C19A C12 118.7(16) . . ?
C20A C19A C12 123.2(17) . . ?
C21A C20A C19A 120.1(12) . . ?
C21A C20A H20A 119.9 . . ?
C19A C20A H20A 119.9 . . ?
C20A C21A C22A 121.3(11) . . ?
C20A C21A H21A 119.4 . . ?
C22A C21A H21A 119.4 . . ?
C23A C22A C21A 119.4(10) . . ?
C23A C22A H22A 120.3 . . ?
C21A C22A H22A 120.3 . . ?
C24A C23A C22A 119.4(12) . . ?
C24A C23A H23A 120.3 . . ?
C22A C23A H23A 120.3 . . ?
C23A C24A C19A 121.5(10) . . ?
C23A C24A H24A 119.2 . . ?
C19A C24A H24A 119.2 . . ?

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
C2 N1 C1 N2 -1.5(3) . . . . ?
C4 N1 C1 N2 -179.1(3) . . . . ?
C2 N1 C1 Ag1 -177.0(2) . . . . ?
C4 N1 C1 Ag1 5.4(4) . . . . ?
C3 N2 C1 N1 1.1(3) . . . . ?
C25 N2 C1 N1 178.1(3) . . . . ?
C3 N2 C1 Ag1 176.6(2) . . . . ?
C25 N2 C1 Ag1 -6.4(4) . . . . ?
C1 N1 C2 C3 1.4(4) . . . . ?
C4 N1 C2 C3 179.0(3) . . . . ?
N1 C2 C3 N2 -0.7(3) . . . . ?
C1 N2 C3 C2 -0.3(4) . . . . ?
C25 N2 C3 C2 -177.2(3) . . . . ?
C1 N1 C4 C5 -80.1(4) . . . . ?
C2 N1 C4 C5 102.6(4) . . . . ?
C1 N1 C4 C9 101.3(4) . . . . ?
C2 N1 C4 C9 -76.0(4) . . . . ?
C9 C4 C5 C6 1.3(5) . . . . ?
N1 C4 C5 C6 -177.2(3) . . . . ?
C9 C4 C5 C12 -178.4(3) . . . . ?
N1 C4 C5 C12 3.1(5) . . . . ?
C4 C5 C6 C7 -0.6(5) . . . . ?
C12 C5 C6 C7 179.1(3) . . . . ?
C5 C6 C7 C8 0.1(5) . . . . ?
C5 C6 C7 C10 -179.9(3) . . . . ?
C6 C7 C8 C9 -0.4(5) . . . . ?
C10 C7 C8 C9 179.6(3) . . . . ?
C7 C8 C9 C4 1.1(5) . . . . ?
C7 C8 C9 C11 -176.9(4) . . . . ?
C5 C4 C9 C8 -1.6(5) . . . . ?
N1 C4 C9 C8 177.0(3) . . . . ?
C5 C4 C9 C11 176.4(3) . . . . ?
N1 C4 C9 C11 -5.0(5) . . . . ?
C6 C5 C12 C13 109.3(3) . . . . ?
C4 C5 C12 C13 -71.0(4) . . . . ?
C6 C5 C12 C19A -16.6(13) . . . . ?
C4 C5 C12 C19A 163.1(12) . . . . ?
C6 C5 C12 C19 -25(2) . . . . ?
C4 C5 C12 C19 154(2) . . . . ?
C5 C12 C13 C18 -14.0(5) . . . . ?
C19A C12 C13 C18 113.9(19) . . . . ?
C19 C12 C13 C18 117(3) . . . . ?
C5 C12 C13 C14 165.7(3) . . . . ?
C19A C12 C13 C14 -66.4(19) . . . . ?
C19 C12 C13 C14 -63(3) . . . . ?
C18 C13 C14 C15 -0.5(5) . . . . ?
C12 C13 C14 C15 179.7(3) . . . . ?
C13 C14 C15 C16 2.2(6) . . . . ?
C14 C15 C16 C17 -2.6(6) . . . . ?
C15 C16 C17 C18 1.4(6) . . . . ?
C14 C13 C18 C17 -0.7(5) . . . . ?
C12 C13 C18 C17 179.0(3) . . . . ?
C16 C17 C18 C13 0.3(6) . . . . ?
C13 C12 C19 C24 154(5) . . . . ?
C5 C12 C19 C24 -73(6) . . . . ?
C13 C12 C19 C20 -27(7) . . . . ?
C5 C12 C19 C20 107(6) . . . . ?
C24 C19 C20 C21 -2(9) . . . . ?
C12 C19 C20 C21 178(5) . . . . ?
C19 C20 C21 C22 4(6) . . . . ?
C20 C21 C22 C23 -3(5) . . . . ?
C21 C22 C23 C24 0(5) . . . . ?
C22 C23 C24 C19 2(7) . . . . ?
C20 C19 C24 C23 -1(9) . . . . ?
C12 C19 C24 C23 179(5) . . . . ?
C1 N2 C25 C26 89.0(4) . . . . ?
C3 N2 C25 C26 -94.4(4) . . . . ?
C1 N2 C25 C30 -91.3(4) . . . . ?
C3 N2 C25 C30 85.2(4) . . . . ?
C30 C25 C26 C27 1.8(5) . . . . ?
N2 C25 C26 C27 -178.5(3) . . . . ?
C30 C25 C26 C33 -174.2(3) . . . . ?
N2 C25 C26 C33 5.4(5) . . . . ?
C25 C26 C27 C28 -1.9(5) . . . . ?
C33 C26 C27 C28 174.3(3) . . . . ?
C26 C27 C28 C29 0.3(6) . . . . ?
C26 C27 C28 C31 -178.0(4) . . . . ?
C27 C28 C29 C30 1.4(6) . . . . ?
C31 C28 C29 C30 179.7(4) . . . . ?
C28 C29 C30 C25 -1.4(5) . . . . ?
C28 C29 C30 C32 179.2(4) . . . . ?
C26 C25 C30 C29 -0.2(5) . . . . ?
N2 C25 C30 C29 -179.9(3) . . . . ?
C26 C25 C30 C32 179.1(3) . . . . ?
N2 C25 C30 C32 -0.5(5) . . . . ?
C25 C26 C33 C40 105.7(4) . . . . ?
C27 C26 C33 C40 -70.3(4) . . . . ?
C25 C26 C33 C34 -125.9(3) . . . . ?
C27 C26 C33 C34 58.1(4) . . . . ?
C40 C33 C34 C39 -143.1(3) . . . . ?
C26 C33 C34 C39 89.4(4) . . . . ?
C40 C33 C34 C35 38.1(4) . . . . ?
C26 C33 C34 C35 -89.5(4) . . . . ?
C39 C34 C35 C36 0.0(5) . . . . ?
C33 C34 C35 C36 178.9(3) . . . . ?
C34 C35 C36 C37 0.3(5) . . . . ?
C35 C36 C37 C38 -0.5(5) . . . . ?
C36 C37 C38 C39 0.5(5) . . . . ?
C35 C34 C39 C38 0.0(5) . . . . ?
C33 C34 C39 C38 -178.9(3) . . . . ?
C37 C38 C39 C34 -0.3(5) . . . . ?
C26 C33 C40 C41 -7.8(5) . . . . ?
C34 C33 C40 C41 -135.1(3) . . . . ?
C26 C33 C40 C45 175.2(3) . . . . ?
C34 C33 C40 C45 47.9(4) . . . . ?
C45 C40 C41 C42 -0.6(5) . . . . ?
C33 C40 C41 C42 -177.7(3) . . . . ?
C40 C41 C42 C43 1.5(6) . . . . ?
C41 C42 C43 C44 -0.7(6) . . . . ?
C42 C43 C44 C45 -0.9(6) . . . . ?
C43 C44 C45 C40 1.8(6) . . . . ?
C41 C40 C45 C44 -1.0(5) . . . . ?
C33 C40 C45 C44 176.2(3) . . . . ?
C13 C12 C19A C24A 156(3) . . . . ?
C5 C12 C19A C24A -76(4) . . . . ?
C13 C12 C19A C20A -26(4) . . . . ?
C5 C12 C19A C20A 103(3) . . . . ?
C24A C19A C20A C21A -1(5) . . . . ?
C12 C19A C20A C21A -180(3) . . . . ?
C19A C20A C21A C22A 0(4) . . . . ?
C20A C21A C22A C23A 3(3) . . . . ?
C21A C22A C23A C24A -4(2) . . . . ?
C22A C23A C24A C19A 3(4) . . . . ?
C20A C19A C24A C23A 0(5) . . . . ?
C12 C19A C24A C23A 178(3) . . . . ?

_refine_diff_density_max         1.436
_refine_diff_density_min         -1.869
_refine_diff_density_rms         0.121
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_nelson_nipaul
_database_code_depnum_ccdc_archive 'CCDC 1481903'
_audit_update_record             
;
2016-05-25 deposited with the CCDC.
2016-06-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C52 H49 Cl5 N2 Ni'
_chemical_formula_weight         937.89

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ni Ni 0.3393 1.1124 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P21/n

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

_cell_length_a                   10.8315(4)
_cell_length_b                   24.7675(6)
_cell_length_c                   17.4157(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 102.643(3)
_cell_angle_gamma                90.00
_cell_volume                     4558.8(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    4443
_cell_measurement_theta_min      3.1660
_cell_measurement_theta_max      28.8670


_exptl_crystal_description       'cut fragment'
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.367
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1952
_exptl_absorpt_coefficient_mu    0.757
_exptl_absorpt_correction_T_min  0.743
_exptl_absorpt_correction_T_max  0.931
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;


_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Oxford Diffraction Gemini S'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            20995
_diffrn_reflns_av_R_equivalents  0.0526
_diffrn_reflns_av_sigmaI/netI    0.0796
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.98
_diffrn_reflns_theta_max         28.00
_reflns_number_total             10611
_reflns_number_gt                7115
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       CrysalisPro
_computing_cell_refinement       CrysalisPro
_computing_data_reduction        CrysalisPro
_computing_structure_solution    SIR92
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  SHELXL-97

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0862P)²+0.5459P] 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         10611
_refine_ls_number_parameters     555
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.1008
_refine_ls_R_factor_gt           0.0652
_refine_ls_wR_factor_ref         0.1854
_refine_ls_wR_factor_gt          0.1560
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.038
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.38564(4) 0.185281(17) 0.55408(2) 0.02937(14) Uani 1 1 d . . .
Cl1 Cl 0.45304(8) 0.16616(3) 0.67973(5) 0.0339(2) Uani 1 1 d . . .
Cl2 Cl 0.62710(18) 0.01886(6) 0.76744(9) 0.0564(5) Uani 0.908(4) 1 d PDU A 1
Cl3 Cl 0.5803(3) 0.00185(11) 0.59933(16) 0.0902(9) Uani 0.908(4) 1 d PDU A 1
Cl4 Cl -0.26826(13) 0.32187(6) 0.48742(8) 0.0739(4) Uani 1 1 d . . .
Cl5 Cl -0.09323(11) 0.40014(5) 0.57323(7) 0.0624(3) Uani 1 1 d . . .
N1 N 0.1312(3) 0.17464(11) 0.58016(15) 0.0286(6) Uani 1 1 d . . .
N2 N 0.1728(3) 0.25713(11) 0.55823(15) 0.0281(6) Uani 1 1 d . . .
C1 C 0.2230(3) 0.20679(13) 0.56264(17) 0.0282(7) Uani 1 1 d . . .
C2 C 0.0258(3) 0.20487(14) 0.58549(18) 0.0307(7) Uani 1 1 d . . .
H2 H -0.0508 0.1914 0.5963 0.037 Uiso 1 1 calc R . .
C3 C 0.0516(3) 0.25619(14) 0.57261(19) 0.0325(7) Uani 1 1 d . . .
H3 H -0.0024 0.2863 0.5731 0.039 Uiso 1 1 calc R . .
C4 C 0.1376(3) 0.11614(13) 0.57471(19) 0.0298(7) Uani 1 1 d . . .
C5 C 0.1652(3) 0.08432(13) 0.64290(19) 0.0276(7) Uani 1 1 d . . .
C6 C 0.1835(3) 0.02960(13) 0.6326(2) 0.0326(7) Uani 1 1 d . . .
H6 H 0.2025 0.0069 0.6776 0.039 Uiso 1 1 calc R . .
C7 C 0.1749(3) 0.00691(14) 0.5587(2) 0.0356(8) Uani 1 1 d . . .
C8 C 0.1378(3) 0.03956(14) 0.4936(2) 0.0365(8) Uani 1 1 d . . .
H8 H 0.1260 0.0240 0.4427 0.044 Uiso 1 1 calc R . .
C9 C 0.1172(3) 0.09457(14) 0.50021(19) 0.0337(8) Uani 1 1 d . . .
C10 C 0.2047(4) -0.05215(14) 0.5499(2) 0.0428(9) Uani 1 1 d . . .
H10A H 0.1486 -0.0667 0.5026 0.064 Uiso 1 1 calc R . .
H10B H 0.1920 -0.0721 0.5962 0.064 Uiso 1 1 calc R . .
H10C H 0.2929 -0.0559 0.5454 0.064 Uiso 1 1 calc R . .
C11 C 0.0698(4) 0.12784(16) 0.4278(2) 0.0424(9) Uani 1 1 d . . .
H11A H 0.0032 0.1523 0.4368 0.064 Uiso 1 1 calc R . .
H11B H 0.0354 0.1040 0.3834 0.064 Uiso 1 1 calc R . .
H11C H 0.1397 0.1490 0.4159 0.064 Uiso 1 1 calc R . .
C12 C 0.1689(3) 0.10898(13) 0.72302(18) 0.0289(7) Uani 1 1 d . . .
H12 H 0.2259 0.1411 0.7279 0.035 Uiso 1 1 calc R . .
C13 C 0.2241(3) 0.07144(13) 0.79175(18) 0.0301(7) Uani 1 1 d . . .
C14 C 0.3526(3) 0.07314(16) 0.8255(2) 0.0398(8) Uani 1 1 d . . .
H14 H 0.4049 0.0986 0.8069 0.048 Uiso 1 1 calc R . .
C15 C 0.4054(4) 0.03847(18) 0.8856(2) 0.0499(10) Uani 1 1 d . . .
H15 H 0.4937 0.0400 0.9076 0.060 Uiso 1 1 calc R . .
C16 C 0.3315(4) 0.00187(16) 0.9139(2) 0.0456(10) Uani 1 1 d . . .
H16 H 0.3683 -0.0220 0.9554 0.055 Uiso 1 1 calc R . .
C17 C 0.2027(4) -0.00010(15) 0.8816(2) 0.0424(9) Uani 1 1 d . . .
H17 H 0.1506 -0.0251 0.9012 0.051 Uiso 1 1 calc R . .
C18 C 0.1501(4) 0.03446(14) 0.8206(2) 0.0370(8) Uani 1 1 d . . .
H18 H 0.0619 0.0327 0.7983 0.044 Uiso 1 1 calc R . .
C19 C 0.0388(3) 0.12961(13) 0.72973(18) 0.0310(7) Uani 1 1 d . . .
C20 C -0.0726(3) 0.10507(15) 0.6916(2) 0.0363(8) Uani 1 1 d . . .
H20 H -0.0694 0.0730 0.6621 0.044 Uiso 1 1 calc R . .
C21 C -0.1897(4) 0.12699(16) 0.6959(2) 0.0432(9) Uani 1 1 d . . .
H21 H -0.2655 0.1102 0.6686 0.052 Uiso 1 1 calc R . .
C22 C -0.1957(4) 0.17283(18) 0.7394(2) 0.0486(10) Uani 1 1 d . . .
H22 H -0.2753 0.1880 0.7420 0.058 Uiso 1 1 calc R . .
C23 C -0.0843(4) 0.19677(17) 0.7797(2) 0.0489(10) Uani 1 1 d . . .
H23 H -0.0876 0.2281 0.8106 0.059 Uiso 1 1 calc R . .
C24 C 0.0303(4) 0.17533(15) 0.7751(2) 0.0371(8) Uani 1 1 d . . .
H24 H 0.1057 0.1919 0.8033 0.044 Uiso 1 1 calc R . .
C25 C 0.2259(3) 0.30368(13) 0.52682(19) 0.0301(7) Uani 1 1 d . . .
C26 C 0.3285(3) 0.33085(13) 0.57313(18) 0.0284(7) Uani 1 1 d . . .
C27 C 0.3804(3) 0.37313(13) 0.53842(19) 0.0320(7) Uani 1 1 d . . .
H27 H 0.4525 0.3914 0.5679 0.038 Uiso 1 1 calc R . .
C28 C 0.3296(4) 0.38954(14) 0.46164(19) 0.0352(8) Uani 1 1 d . . .
C29 C 0.2243(3) 0.36310(14) 0.41912(19) 0.0341(8) Uani 1 1 d . . .
H29 H 0.1872 0.3750 0.3673 0.041 Uiso 1 1 calc R . .
C30 C 0.1715(3) 0.31955(13) 0.45052(19) 0.0310(7) Uani 1 1 d . . .
C31 C 0.3882(4) 0.43568(16) 0.4253(2) 0.0489(10) Uani 1 1 d . . .
H31A H 0.3956 0.4257 0.3721 0.073 Uiso 1 1 calc R . .
H31B H 0.4724 0.4435 0.4575 0.073 Uiso 1 1 calc R . .
H31C H 0.3345 0.4678 0.4228 0.073 Uiso 1 1 calc R . .
C32 C 0.0598(4) 0.29039(16) 0.4004(2) 0.0407(9) Uani 1 1 d . . .
H32A H 0.0706 0.2514 0.4084 0.061 Uiso 1 1 calc R . .
H32B H 0.0545 0.2990 0.3448 0.061 Uiso 1 1 calc R . .
H32C H -0.0181 0.3019 0.4155 0.061 Uiso 1 1 calc R . .
C33 C 0.3820(3) 0.31381(13) 0.65789(19) 0.0301(7) Uani 1 1 d . . .
H33 H 0.3938 0.2738 0.6570 0.036 Uiso 1 1 calc R . .
C34 C 0.5121(3) 0.33785(14) 0.69125(18) 0.0316(7) Uani 1 1 d . . .
C35 C 0.5267(3) 0.39030(15) 0.7199(2) 0.0366(8) Uani 1 1 d . . .
H35 H 0.4542 0.4114 0.7217 0.044 Uiso 1 1 calc R . .
C36 C 0.6459(4) 0.41195(17) 0.7458(2) 0.0420(9) Uani 1 1 d . . .
H36 H 0.6546 0.4480 0.7647 0.050 Uiso 1 1 calc R . .
C37 C 0.7518(4) 0.38210(17) 0.7446(2) 0.0448(9) Uani 1 1 d . . .
H37 H 0.8335 0.3973 0.7628 0.054 Uiso 1 1 calc R . .
C38 C 0.7389(4) 0.32970(17) 0.7167(2) 0.0450(9) Uani 1 1 d . . .
H38 H 0.8119 0.3087 0.7155 0.054 Uiso 1 1 calc R . .
C39 C 0.6192(3) 0.30774(15) 0.6905(2) 0.0392(9) Uani 1 1 d . . .
H39 H 0.6109 0.2716 0.6718 0.047 Uiso 1 1 calc R . .
C40 C 0.2903(3) 0.32448(13) 0.71149(19) 0.0314(7) Uani 1 1 d . . .
C41 C 0.2948(4) 0.29113(16) 0.7767(2) 0.0414(9) Uani 1 1 d . . .
H41 H 0.3518 0.2615 0.7858 0.050 Uiso 1 1 calc R . .
C42 C 0.2171(4) 0.30101(19) 0.8280(2) 0.0514(11) Uani 1 1 d . . .
H42 H 0.2225 0.2785 0.8728 0.062 Uiso 1 1 calc R . .
C43 C 0.1319(4) 0.34291(19) 0.8155(2) 0.0523(11) Uani 1 1 d . . .
H43 H 0.0775 0.3490 0.8507 0.063 Uiso 1 1 calc R . .
C44 C 0.1268(4) 0.37600(18) 0.7510(2) 0.0485(10) Uani 1 1 d . . .
H44 H 0.0689 0.4053 0.7422 0.058 Uiso 1 1 calc R . .
C45 C 0.2051(3) 0.36697(15) 0.6990(2) 0.0374(8) Uani 1 1 d . . .
H45 H 0.2002 0.3900 0.6548 0.045 Uiso 1 1 calc R . .
C46 C 0.3707(4) 0.19841(15) 0.43639(19) 0.0365(8) Uani 1 1 d . . .
H46 H 0.2922 0.2113 0.4065 0.044 Uiso 1 1 calc R . .
C47 C 0.4045(4) 0.14303(15) 0.4503(2) 0.0385(8) Uani 1 1 d . . .
H47 H 0.3568 0.1126 0.4277 0.046 Uiso 1 1 calc R . .
C48 C 0.5202(4) 0.14236(16) 0.5029(2) 0.0406(9) Uani 1 1 d . . .
H48 H 0.5639 0.1109 0.5252 0.049 Uiso 1 1 calc R . .
C49 C 0.5638(4) 0.19695(16) 0.5186(2) 0.0398(9) Uani 1 1 d . . .
H49 H 0.6406 0.2076 0.5530 0.048 Uiso 1 1 calc R . .
C50 C 0.4748(3) 0.23130(15) 0.4750(2) 0.0376(8) Uani 1 1 d . . .
H50 H 0.4814 0.2694 0.4714 0.045 Uiso 1 1 calc R . .
C51 C 0.5180(5) 0.0251(2) 0.6782(3) 0.0572(13) Uani 0.908(4) 1 d PDU A 1
H51A H 0.4934 0.0635 0.6694 0.069 Uiso 0.908(4) 1 calc PR A 1
H51B H 0.4410 0.0042 0.6805 0.069 Uiso 0.908(4) 1 calc PR A 1
C52 C -0.2498(4) 0.38782(18) 0.5261(3) 0.0595(12) Uani 1 1 d . . .
H52A H -0.2763 0.4142 0.4830 0.071 Uiso 1 1 calc R . .
H52B H -0.3050 0.3926 0.5640 0.071 Uiso 1 1 calc R . .
Cl6 Cl 0.631(3) 0.0075(13) 0.595(2) 0.0902(9) Uani 0.092(4) 1 d PD A 2
Cl7 Cl 0.5647(19) 0.0084(6) 0.7402(10) 0.0564(5) Uani 0.092(4) 1 d PD A 2
C53 C 0.509(4) 0.024(3) 0.6410(14) 0.0572(13) Uani 0.092(4) 1 d PD A 2
H53A H 0.4877 0.0629 0.6343 0.069 Uiso 0.092(4) 1 calc PR A 2
H53B H 0.4318 0.0027 0.6186 0.069 Uiso 0.092(4) 1 calc PR A 2


_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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
Ni1 C1 1.878(3) . ?
Ni1 C46 2.046(3) . ?
Ni1 C47 2.137(3) . ?
Ni1 C48 2.148(3) . ?
Ni1 C50 2.170(3) . ?
Ni1 C49 2.170(4) . ?
Ni1 Cl1 2.2014(9) . ?
Cl2 C51 1.741(4) . ?
Cl3 C51 1.755(5) . ?
Cl4 C52 1.761(5) . ?
Cl5 C52 1.742(4) . ?
N1 C1 1.359(4) . ?
N1 C2 1.386(4) . ?
N1 C4 1.454(4) . ?
N2 C1 1.356(4) . ?
N2 C3 1.389(4) . ?
N2 C25 1.448(4) . ?
C2 C3 1.331(5) . ?
C2 H2 0.9500 . ?
C3 H3 0.9500 . ?
C4 C9 1.376(5) . ?
C4 C5 1.402(5) . ?
C5 C6 1.387(4) . ?
C5 C12 1.516(4) . ?
C6 C7 1.389(5) . ?
C6 H6 0.9500 . ?
C7 C8 1.379(5) . ?
C7 C10 1.513(5) . ?
C8 C9 1.390(5) . ?
C8 H8 0.9500 . ?
C9 C11 1.499(5) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C19 1.528(5) . ?
C12 C13 1.530(5) . ?
C12 H12 1.0000 . ?
C13 C18 1.382(5) . ?
C13 C14 1.388(5) . ?
C14 C15 1.378(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.371(6) . ?
C15 H15 0.9500 . ?
C16 C17 1.386(6) . ?
C16 H16 0.9500 . ?
C17 C18 1.386(5) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C20 1.384(5) . ?
C19 C24 1.395(5) . ?
C20 C21 1.396(5) . ?
C20 H20 0.9500 . ?
C21 C22 1.375(6) . ?
C21 H21 0.9500 . ?
C22 C23 1.389(6) . ?
C22 H22 0.9500 . ?
C23 C24 1.368(5) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C30 1.387(5) . ?
C25 C26 1.395(5) . ?
C26 C27 1.388(5) . ?
C26 C33 1.523(4) . ?
C27 C28 1.391(5) . ?
C27 H27 0.9500 . ?
C28 C29 1.382(5) . ?
C28 C31 1.511(5) . ?
C29 C30 1.388(5) . ?
C29 H29 0.9500 . ?
C30 C32 1.512(5) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34 1.523(5) . ?
C33 C40 1.528(5) . ?
C33 H33 1.0000 . ?
C34 C39 1.382(5) . ?
C34 C35 1.388(5) . ?
C35 C36 1.379(5) . ?
C35 H35 0.9500 . ?
C36 C37 1.369(6) . ?
C36 H36 0.9500 . ?
C37 C38 1.382(6) . ?
C37 H37 0.9500 . ?
C38 C39 1.388(5) . ?
C38 H38 0.9500 . ?
C39 H39 0.9500 . ?
C40 C45 1.385(5) . ?
C40 C41 1.397(5) . ?
C41 C42 1.376(6) . ?
C41 H41 0.9500 . ?
C42 C43 1.374(6) . ?
C42 H42 0.9500 . ?
C43 C44 1.382(6) . ?
C43 H43 0.9500 . ?
C44 C45 1.387(5) . ?
C44 H44 0.9500 . ?
C45 H45 0.9500 . ?
C46 C47 1.427(5) . ?
C46 C50 1.434(5) . ?
C46 H46 0.9500 . ?
C47 C48 1.381(5) . ?
C47 H47 0.9500 . ?
C48 C49 1.439(5) . ?
C48 H48 0.9500 . ?
C49 C50 1.381(5) . ?
C49 H49 0.9500 . ?
C50 H50 0.9500 . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
Cl6 C53 1.748(10) . ?
Cl7 C53 1.745(10) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Ni1 C46 99.46(14) . . ?
C1 Ni1 C47 118.12(14) . . ?
C46 Ni1 C47 39.81(13) . . ?
C1 Ni1 C48 155.06(15) . . ?
C46 Ni1 C48 64.88(14) . . ?
C47 Ni1 C48 37.59(14) . . ?
C1 Ni1 C50 117.20(14) . . ?
C46 Ni1 C50 39.64(14) . . ?
C47 Ni1 C50 65.31(14) . . ?
C48 Ni1 C50 63.92(14) . . ?
C1 Ni1 C49 153.25(15) . . ?
C46 Ni1 C49 64.79(14) . . ?
C47 Ni1 C49 64.44(14) . . ?
C48 Ni1 C49 38.91(14) . . ?
C50 Ni1 C49 37.10(14) . . ?
C1 Ni1 Cl1 95.44(9) . . ?
C46 Ni1 Cl1 165.05(11) . . ?
C47 Ni1 Cl1 131.55(10) . . ?
C48 Ni1 Cl1 101.45(10) . . ?
C50 Ni1 Cl1 130.29(10) . . ?
C49 Ni1 Cl1 100.94(10) . . ?
C1 N1 C2 110.6(3) . . ?
C1 N1 C4 121.4(3) . . ?
C2 N1 C4 126.5(3) . . ?
C1 N2 C3 111.0(3) . . ?
C1 N2 C25 124.5(3) . . ?
C3 N2 C25 123.4(3) . . ?
N2 C1 N1 104.3(3) . . ?
N2 C1 Ni1 128.9(2) . . ?
N1 C1 Ni1 126.6(2) . . ?
C3 C2 N1 107.4(3) . . ?
C3 C2 H2 126.3 . . ?
N1 C2 H2 126.3 . . ?
C2 C3 N2 106.7(3) . . ?
C2 C3 H3 126.6 . . ?
N2 C3 H3 126.6 . . ?
C9 C4 C5 122.8(3) . . ?
C9 C4 N1 116.6(3) . . ?
C5 C4 N1 120.6(3) . . ?
C6 C5 C4 116.8(3) . . ?
C6 C5 C12 122.5(3) . . ?
C4 C5 C12 120.7(3) . . ?
C5 C6 C7 122.2(3) . . ?
C5 C6 H6 118.9 . . ?
C7 C6 H6 118.9 . . ?
C8 C7 C6 118.2(3) . . ?
C8 C7 C10 120.9(3) . . ?
C6 C7 C10 120.8(3) . . ?
C7 C8 C9 122.0(3) . . ?
C7 C8 H8 119.0 . . ?
C9 C8 H8 119.0 . . ?
C4 C9 C8 117.6(3) . . ?
C4 C9 C11 122.3(3) . . ?
C8 C9 C11 120.1(3) . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C5 C12 C19 111.5(3) . . ?
C5 C12 C13 113.7(3) . . ?
C19 C12 C13 110.6(3) . . ?
C5 C12 H12 106.9 . . ?
C19 C12 H12 106.9 . . ?
C13 C12 H12 106.9 . . ?
C18 C13 C14 118.3(3) . . ?
C18 C13 C12 121.9(3) . . ?
C14 C13 C12 119.8(3) . . ?
C15 C14 C13 120.9(4) . . ?
C15 C14 H14 119.5 . . ?
C13 C14 H14 119.5 . . ?
C16 C15 C14 120.5(4) . . ?
C16 C15 H15 119.8 . . ?
C14 C15 H15 119.8 . . ?
C15 C16 C17 119.5(4) . . ?
C15 C16 H16 120.3 . . ?
C17 C16 H16 120.3 . . ?
C18 C17 C16 119.9(4) . . ?
C18 C17 H17 120.1 . . ?
C16 C17 H17 120.1 . . ?
C13 C18 C17 120.9(4) . . ?
C13 C18 H18 119.5 . . ?
C17 C18 H18 119.5 . . ?
C20 C19 C24 118.0(3) . . ?
C20 C19 C12 122.6(3) . . ?
C24 C19 C12 119.4(3) . . ?
C19 C20 C21 120.6(3) . . ?
C19 C20 H20 119.7 . . ?
C21 C20 H20 119.7 . . ?
C22 C21 C20 120.3(4) . . ?
C22 C21 H21 119.9 . . ?
C20 C21 H21 119.9 . . ?
C21 C22 C23 119.3(4) . . ?
C21 C22 H22 120.3 . . ?
C23 C22 H22 120.3 . . ?
C24 C23 C22 120.2(4) . . ?
C24 C23 H23 119.9 . . ?
C22 C23 H23 119.9 . . ?
C23 C24 C19 121.4(4) . . ?
C23 C24 H24 119.3 . . ?
C19 C24 H24 119.3 . . ?
C30 C25 C26 122.3(3) . . ?
C30 C25 N2 117.8(3) . . ?
C26 C25 N2 119.9(3) . . ?
C27 C26 C25 117.3(3) . . ?
C27 C26 C33 121.8(3) . . ?
C25 C26 C33 120.8(3) . . ?
C26 C27 C28 121.8(3) . . ?
C26 C27 H27 119.1 . . ?
C28 C27 H27 119.1 . . ?
C29 C28 C27 118.9(3) . . ?
C29 C28 C31 120.5(3) . . ?
C27 C28 C31 120.6(3) . . ?
C28 C29 C30 121.4(3) . . ?
C28 C29 H29 119.3 . . ?
C30 C29 H29 119.3 . . ?
C25 C30 C29 118.2(3) . . ?
C25 C30 C32 122.4(3) . . ?
C29 C30 C32 119.4(3) . . ?
C28 C31 H31A 109.5 . . ?
C28 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C28 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C26 C33 C34 112.7(3) . . ?
C26 C33 C40 112.6(3) . . ?
C34 C33 C40 111.7(3) . . ?
C26 C33 H33 106.4 . . ?
C34 C33 H33 106.4 . . ?
C40 C33 H33 106.4 . . ?
C39 C34 C35 118.6(3) . . ?
C39 C34 C33 119.6(3) . . ?
C35 C34 C33 121.8(3) . . ?
C36 C35 C34 120.4(4) . . ?
C36 C35 H35 119.8 . . ?
C34 C35 H35 119.8 . . ?
C37 C36 C35 120.8(4) . . ?
C37 C36 H36 119.6 . . ?
C35 C36 H36 119.6 . . ?
C36 C37 C38 119.5(4) . . ?
C36 C37 H37 120.3 . . ?
C38 C37 H37 120.3 . . ?
C37 C38 C39 119.9(4) . . ?
C37 C38 H38 120.0 . . ?
C39 C38 H38 120.0 . . ?
C34 C39 C38 120.7(4) . . ?
C34 C39 H39 119.6 . . ?
C38 C39 H39 119.6 . . ?
C45 C40 C41 118.7(3) . . ?
C45 C40 C33 122.4(3) . . ?
C41 C40 C33 118.9(3) . . ?
C42 C41 C40 120.3(4) . . ?
C42 C41 H41 119.8 . . ?
C40 C41 H41 119.8 . . ?
C43 C42 C41 121.1(4) . . ?
C43 C42 H42 119.4 . . ?
C41 C42 H42 119.4 . . ?
C42 C43 C44 118.9(4) . . ?
C42 C43 H43 120.6 . . ?
C44 C43 H43 120.6 . . ?
C43 C44 C45 120.9(4) . . ?
C43 C44 H44 119.6 . . ?
C45 C44 H44 119.6 . . ?
C40 C45 C44 120.1(4) . . ?
C40 C45 H45 119.9 . . ?
C44 C45 H45 119.9 . . ?
C47 C46 C50 108.6(3) . . ?
C47 C46 Ni1 73.52(19) . . ?
C50 C46 Ni1 74.83(19) . . ?
C47 C46 H46 125.7 . . ?
C50 C46 H46 125.7 . . ?
Ni1 C46 H46 117.9 . . ?
C48 C47 C46 106.6(3) . . ?
C48 C47 Ni1 71.7(2) . . ?
C46 C47 Ni1 66.67(18) . . ?
C48 C47 H47 126.7 . . ?
C46 C47 H47 126.7 . . ?
Ni1 C47 H47 126.5 . . ?
C47 C48 C49 109.1(3) . . ?
C47 C48 Ni1 70.8(2) . . ?
C49 C48 Ni1 71.37(19) . . ?
C47 C48 H48 125.5 . . ?
C49 C48 H48 125.5 . . ?
Ni1 C48 H48 124.0 . . ?
C50 C49 C48 108.3(3) . . ?
C50 C49 Ni1 71.4(2) . . ?
C48 C49 Ni1 69.7(2) . . ?
C50 C49 H49 125.8 . . ?
C48 C49 H49 125.8 . . ?
Ni1 C49 H49 124.6 . . ?
C49 C50 C46 106.9(3) . . ?
C49 C50 Ni1 71.5(2) . . ?
C46 C50 Ni1 65.53(18) . . ?
C49 C50 H50 126.6 . . ?
C46 C50 H50 126.6 . . ?
Ni1 C50 H50 127.9 . . ?
Cl2 C51 Cl3 111.6(3) . . ?
Cl2 C51 H51A 109.3 . . ?
Cl3 C51 H51A 109.3 . . ?
Cl2 C51 H51B 109.3 . . ?
Cl3 C51 H51B 109.3 . . ?
H51A C51 H51B 108.0 . . ?
Cl5 C52 Cl4 111.1(3) . . ?
Cl5 C52 H52A 109.4 . . ?
Cl4 C52 H52A 109.4 . . ?
Cl5 C52 H52B 109.4 . . ?
Cl4 C52 H52B 109.4 . . ?
H52A C52 H52B 108.0 . . ?
Cl7 C53 Cl6 106(2) . . ?
Cl7 C53 H53A 110.6 . . ?
Cl6 C53 H53A 110.6 . . ?
Cl7 C53 H53B 110.6 . . ?
Cl6 C53 H53B 110.6 . . ?
H53A C53 H53B 108.7 . . ?

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
C3 N2 C1 N1 -0.1(3) . . . . ?
C25 N2 C1 N1 -168.1(3) . . . . ?
C3 N2 C1 Ni1 -176.2(2) . . . . ?
C25 N2 C1 Ni1 15.9(4) . . . . ?
C2 N1 C1 N2 0.7(3) . . . . ?
C4 N1 C1 N2 167.6(3) . . . . ?
C2 N1 C1 Ni1 176.9(2) . . . . ?
C4 N1 C1 Ni1 -16.2(4) . . . . ?
C46 Ni1 C1 N2 -71.1(3) . . . . ?
C47 Ni1 C1 N2 -108.5(3) . . . . ?
C48 Ni1 C1 N2 -119.6(4) . . . . ?
C50 Ni1 C1 N2 -33.5(3) . . . . ?
C49 Ni1 C1 N2 -20.0(5) . . . . ?
Cl1 Ni1 C1 N2 107.7(3) . . . . ?
C46 Ni1 C1 N1 113.7(3) . . . . ?
C47 Ni1 C1 N1 76.3(3) . . . . ?
C48 Ni1 C1 N1 65.2(4) . . . . ?
C50 Ni1 C1 N1 151.3(3) . . . . ?
C49 Ni1 C1 N1 164.7(3) . . . . ?
Cl1 Ni1 C1 N1 -67.5(3) . . . . ?
C1 N1 C2 C3 -1.0(4) . . . . ?
C4 N1 C2 C3 -167.1(3) . . . . ?
N1 C2 C3 N2 0.8(4) . . . . ?
C1 N2 C3 C2 -0.4(4) . . . . ?
C25 N2 C3 C2 167.6(3) . . . . ?
C1 N1 C4 C9 -71.4(4) . . . . ?
C2 N1 C4 C9 93.3(4) . . . . ?
C1 N1 C4 C5 107.7(4) . . . . ?
C2 N1 C4 C5 -87.6(4) . . . . ?
C9 C4 C5 C6 6.1(5) . . . . ?
N1 C4 C5 C6 -173.0(3) . . . . ?
C9 C4 C5 C12 -171.4(3) . . . . ?
N1 C4 C5 C12 9.5(5) . . . . ?
C4 C5 C6 C7 -0.1(5) . . . . ?
C12 C5 C6 C7 177.3(3) . . . . ?
C5 C6 C7 C8 -4.9(5) . . . . ?
C5 C6 C7 C10 175.5(3) . . . . ?
C6 C7 C8 C9 4.3(5) . . . . ?
C10 C7 C8 C9 -176.1(3) . . . . ?
C5 C4 C9 C8 -6.7(5) . . . . ?
N1 C4 C9 C8 172.4(3) . . . . ?
C5 C4 C9 C11 171.1(3) . . . . ?
N1 C4 C9 C11 -9.8(5) . . . . ?
C7 C8 C9 C4 1.3(5) . . . . ?
C7 C8 C9 C11 -176.5(3) . . . . ?
C6 C5 C12 C19 -112.5(4) . . . . ?
C4 C5 C12 C19 64.9(4) . . . . ?
C6 C5 C12 C13 13.4(4) . . . . ?
C4 C5 C12 C13 -169.2(3) . . . . ?
C5 C12 C13 C18 -86.6(4) . . . . ?
C19 C12 C13 C18 39.7(4) . . . . ?
C5 C12 C13 C14 91.8(4) . . . . ?
C19 C12 C13 C14 -141.9(3) . . . . ?
C18 C13 C14 C15 0.7(5) . . . . ?
C12 C13 C14 C15 -177.7(3) . . . . ?
C13 C14 C15 C16 -0.7(6) . . . . ?
C14 C15 C16 C17 0.0(6) . . . . ?
C15 C16 C17 C18 0.6(6) . . . . ?
C14 C13 C18 C17 -0.1(5) . . . . ?
C12 C13 C18 C17 178.3(3) . . . . ?
C16 C17 C18 C13 -0.6(5) . . . . ?
C5 C12 C19 C20 32.6(4) . . . . ?
C13 C12 C19 C20 -95.0(4) . . . . ?
C5 C12 C19 C24 -146.6(3) . . . . ?
C13 C12 C19 C24 85.8(4) . . . . ?
C24 C19 C20 C21 2.7(5) . . . . ?
C12 C19 C20 C21 -176.5(3) . . . . ?
C19 C20 C21 C22 -1.2(5) . . . . ?
C20 C21 C22 C23 -0.6(6) . . . . ?
C21 C22 C23 C24 0.9(6) . . . . ?
C22 C23 C24 C19 0.6(6) . . . . ?
C20 C19 C24 C23 -2.4(5) . . . . ?
C12 C19 C24 C23 176.8(3) . . . . ?
C1 N2 C25 C30 100.4(4) . . . . ?
C3 N2 C25 C30 -66.1(4) . . . . ?
C1 N2 C25 C26 -79.5(4) . . . . ?
C3 N2 C25 C26 114.0(4) . . . . ?
C30 C25 C26 C27 -3.7(5) . . . . ?
N2 C25 C26 C27 176.2(3) . . . . ?
C30 C25 C26 C33 177.2(3) . . . . ?
N2 C25 C26 C33 -2.8(5) . . . . ?
C25 C26 C27 C28 2.6(5) . . . . ?
C33 C26 C27 C28 -178.4(3) . . . . ?
C26 C27 C28 C29 0.3(5) . . . . ?
C26 C27 C28 C31 -179.9(3) . . . . ?
C27 C28 C29 C30 -2.3(5) . . . . ?
C31 C28 C29 C30 177.9(4) . . . . ?
C26 C25 C30 C29 1.9(5) . . . . ?
N2 C25 C30 C29 -178.1(3) . . . . ?
C26 C25 C30 C32 -179.6(3) . . . . ?
N2 C25 C30 C32 0.4(5) . . . . ?
C28 C29 C30 C25 1.2(5) . . . . ?
C28 C29 C30 C32 -177.3(3) . . . . ?
C27 C26 C33 C34 -14.0(4) . . . . ?
C25 C26 C33 C34 165.0(3) . . . . ?
C27 C26 C33 C40 113.5(3) . . . . ?
C25 C26 C33 C40 -67.6(4) . . . . ?
C26 C33 C34 C39 -96.6(4) . . . . ?
C40 C33 C34 C39 135.5(3) . . . . ?
C26 C33 C34 C35 80.9(4) . . . . ?
C40 C33 C34 C35 -47.0(4) . . . . ?
C39 C34 C35 C36 1.1(5) . . . . ?
C33 C34 C35 C36 -176.4(3) . . . . ?
C34 C35 C36 C37 -0.7(6) . . . . ?
C35 C36 C37 C38 0.3(6) . . . . ?
C36 C37 C38 C39 -0.2(6) . . . . ?
C35 C34 C39 C38 -1.0(5) . . . . ?
C33 C34 C39 C38 176.6(3) . . . . ?
C37 C38 C39 C34 0.6(6) . . . . ?
C26 C33 C40 C45 -31.1(4) . . . . ?
C34 C33 C40 C45 96.9(4) . . . . ?
C26 C33 C40 C41 150.7(3) . . . . ?
C34 C33 C40 C41 -81.3(4) . . . . ?
C45 C40 C41 C42 -0.9(5) . . . . ?
C33 C40 C41 C42 177.3(3) . . . . ?
C40 C41 C42 C43 1.4(6) . . . . ?
C41 C42 C43 C44 -1.2(6) . . . . ?
C42 C43 C44 C45 0.7(6) . . . . ?
C41 C40 C45 C44 0.4(5) . . . . ?
C33 C40 C45 C44 -177.8(3) . . . . ?
C43 C44 C45 C40 -0.3(6) . . . . ?
C1 Ni1 C46 C47 -123.1(2) . . . . ?
C48 Ni1 C46 C47 36.4(2) . . . . ?
C50 Ni1 C46 C47 115.2(3) . . . . ?
C49 Ni1 C46 C47 79.6(2) . . . . ?
Cl1 Ni1 C46 C47 61.4(5) . . . . ?
C1 Ni1 C46 C50 121.7(2) . . . . ?
C47 Ni1 C46 C50 -115.2(3) . . . . ?
C48 Ni1 C46 C50 -78.7(2) . . . . ?
C49 Ni1 C46 C50 -35.6(2) . . . . ?
Cl1 Ni1 C46 C50 -53.7(5) . . . . ?
C50 C46 C47 C48 6.3(4) . . . . ?
Ni1 C46 C47 C48 -60.9(2) . . . . ?
C50 C46 C47 Ni1 67.2(2) . . . . ?
C1 Ni1 C47 C48 -172.4(2) . . . . ?
C46 Ni1 C47 C48 118.1(3) . . . . ?
C50 Ni1 C47 C48 78.7(2) . . . . ?
C49 Ni1 C47 C48 37.6(2) . . . . ?
Cl1 Ni1 C47 C48 -44.2(3) . . . . ?
C1 Ni1 C47 C46 69.5(3) . . . . ?
C48 Ni1 C47 C46 -118.1(3) . . . . ?
C50 Ni1 C47 C46 -39.4(2) . . . . ?
C49 Ni1 C47 C46 -80.6(2) . . . . ?
Cl1 Ni1 C47 C46 -162.38(18) . . . . ?
C46 C47 C48 C49 -3.7(4) . . . . ?
Ni1 C47 C48 C49 -61.4(2) . . . . ?
C46 C47 C48 Ni1 57.7(2) . . . . ?
C1 Ni1 C48 C47 16.1(4) . . . . ?
C46 Ni1 C48 C47 -38.6(2) . . . . ?
C50 Ni1 C48 C47 -82.7(2) . . . . ?
C49 Ni1 C48 C47 -118.9(3) . . . . ?
Cl1 Ni1 C48 C47 147.8(2) . . . . ?
C1 Ni1 C48 C49 135.0(3) . . . . ?
C46 Ni1 C48 C49 80.3(2) . . . . ?
C47 Ni1 C48 C49 118.9(3) . . . . ?
C50 Ni1 C48 C49 36.2(2) . . . . ?
Cl1 Ni1 C48 C49 -93.3(2) . . . . ?
C47 C48 C49 C50 -0.3(4) . . . . ?
Ni1 C48 C49 C50 -61.3(2) . . . . ?
C47 C48 C49 Ni1 61.0(2) . . . . ?
C1 Ni1 C49 C50 -20.0(4) . . . . ?
C46 Ni1 C49 C50 38.0(2) . . . . ?
C47 Ni1 C49 C50 82.2(2) . . . . ?
C48 Ni1 C49 C50 118.5(3) . . . . ?
Cl1 Ni1 C49 C50 -146.8(2) . . . . ?
C1 Ni1 C49 C48 -138.5(3) . . . . ?
C46 Ni1 C49 C48 -80.6(2) . . . . ?
C47 Ni1 C49 C48 -36.3(2) . . . . ?
C50 Ni1 C49 C48 -118.5(3) . . . . ?
Cl1 Ni1 C49 C48 94.7(2) . . . . ?
C48 C49 C50 C46 4.2(4) . . . . ?
Ni1 C49 C50 C46 -56.1(2) . . . . ?
C48 C49 C50 Ni1 60.2(2) . . . . ?
C47 C46 C50 C49 -6.5(4) . . . . ?
Ni1 C46 C50 C49 59.8(2) . . . . ?
C47 C46 C50 Ni1 -66.3(2) . . . . ?
C1 Ni1 C50 C49 170.0(2) . . . . ?
C46 Ni1 C50 C49 -119.3(3) . . . . ?
C47 Ni1 C50 C49 -79.7(2) . . . . ?
C48 Ni1 C50 C49 -37.9(2) . . . . ?
Cl1 Ni1 C50 C49 44.9(3) . . . . ?
C1 Ni1 C50 C46 -70.7(2) . . . . ?
C47 Ni1 C50 C46 39.6(2) . . . . ?
C48 Ni1 C50 C46 81.4(2) . . . . ?
C49 Ni1 C50 C46 119.3(3) . . . . ?
Cl1 Ni1 C50 C46 164.17(18) . . . . ?

_diffrn_measured_fraction_theta_max 0.965
_diffrn_reflns_theta_full        27.00
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         1.058
_refine_diff_density_min         -0.591
_refine_diff_density_rms         0.089
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_nelson_paul_ir
_database_code_depnum_ccdc_archive 'CCDC 1481904'
_audit_update_record             
;
2016-05-25 deposited with the CCDC.
2016-06-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C53 H52 Cl Ir N2'
_chemical_formula_weight         944.62

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ir Ir -1.4442 7.9887 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.6593(3)
_cell_length_b                   12.5384(5)
_cell_length_c                   21.2099(8)
_cell_angle_alpha                78.174(3)
_cell_angle_beta                 77.515(3)
_cell_angle_gamma                67.464(3)
_cell_volume                     2295.19(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    6974
_cell_measurement_theta_min      2.9770
_cell_measurement_theta_max      27.9090

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.04
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.367
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             956
_exptl_absorpt_coefficient_mu    3.003
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.90537
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;


_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Oxford Diffraction Gemini S'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            12092
_diffrn_reflns_av_R_equivalents  0.0276
_diffrn_reflns_av_sigmaI/netI    0.0623
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         3.38
_diffrn_reflns_theta_max         27.00
_reflns_number_total             9421
_reflns_number_gt                8263
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       CrysalisPro
_computing_cell_refinement       CrysalisPro
_computing_data_reduction        CrysalisPro
_computing_structure_solution    SIR92
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  SHELXL-97

_refine_special_details          SQUEEZE

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0375P)²+0.0000P] 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         9421
_refine_ls_number_parameters     513
_refine_ls_number_restraints     60
_refine_ls_R_factor_all          0.0442
_refine_ls_R_factor_gt           0.0352
_refine_ls_wR_factor_ref         0.0864
_refine_ls_wR_factor_gt          0.0832
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_restrained_S_all      1.047
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir1 Ir 0.815148(17) 0.118190(15) 0.791671(8) 0.01980(6) Uani 1 1 d . . .
Cl1 Cl 0.90522(12) 0.08811(10) 0.68270(5) 0.0285(2) Uani 1 1 d . . .
N1 N 0.5019(4) 0.0917(3) 0.80055(17) 0.0191(7) Uani 1 1 d . . .
N2 N 0.5154(4) 0.2481(3) 0.73954(17) 0.0188(7) Uani 1 1 d . . .
C1 C 0.5985(4) 0.1521(4) 0.7773(2) 0.0186(9) Uani 1 1 d . . .
C2 C 0.3636(5) 0.1505(4) 0.7793(2) 0.0234(9) Uani 1 1 d . . .
H2 H 0.2789 0.1257 0.7892 0.028 Uiso 1 1 calc R . .
C3 C 0.3709(4) 0.2484(4) 0.7424(2) 0.0228(9) Uani 1 1 d . . .
H3 H 0.2916 0.3075 0.7219 0.027 Uiso 1 1 calc R . .
C4 C 0.5256(4) -0.0161(4) 0.8445(2) 0.0194(9) Uani 1 1 d . . .
C5 C 0.6215(5) -0.1208(4) 0.8225(2) 0.0228(9) Uani 1 1 d . . .
C6 C 0.6279(5) -0.2225(4) 0.8653(2) 0.0318(11) Uani 1 1 d . . .
H6 H 0.6947 -0.2955 0.8524 0.038 Uiso 1 1 calc R . .
C7 C 0.5399(5) -0.2199(4) 0.9260(2) 0.0324(11) Uani 1 1 d . . .
C8 C 0.4485(5) -0.1137(4) 0.9462(2) 0.0279(10) Uani 1 1 d . . .
H8 H 0.3897 -0.1117 0.9884 0.033 Uiso 1 1 calc R . .
C9 C 0.4409(4) -0.0098(4) 0.9062(2) 0.0220(9) Uani 1 1 d . . .
C10 C 0.5463(7) -0.3326(5) 0.9704(3) 0.0568(17) Uani 1 1 d . . .
H10A H 0.5940 -0.3980 0.9450 0.085 Uiso 1 1 calc R . .
H10B H 0.4431 -0.3287 0.9901 0.085 Uiso 1 1 calc R . .
H10C H 0.6058 -0.3438 1.0048 0.085 Uiso 1 1 calc R . .
C11 C 0.3462(5) 0.1039(4) 0.9307(2) 0.0292(10) Uani 1 1 d . . .
H11A H 0.2530 0.1385 0.9111 0.044 Uiso 1 1 calc R . .
H11B H 0.4033 0.1568 0.9188 0.044 Uiso 1 1 calc R . .
H11C H 0.3203 0.0908 0.9782 0.044 Uiso 1 1 calc R . .
C12 C 0.7129(5) -0.1250(4) 0.7546(2) 0.0227(9) Uani 1 1 d . . .
H12 H 0.7413 -0.0539 0.7444 0.027 Uiso 1 1 calc R . .
C13 C 0.8615(5) -0.2286(4) 0.7531(2) 0.0241(10) Uani 1 1 d . . .
C14 C 0.9884(5) -0.2190(4) 0.7686(2) 0.0290(10) Uani 1 1 d . . .
H14 H 0.9820 -0.1478 0.7801 0.035 Uiso 1 1 calc R . .
C15 C 1.1247(6) -0.3133(5) 0.7673(3) 0.0385(13) Uani 1 1 d . . .
H15 H 1.2107 -0.3054 0.7778 0.046 Uiso 1 1 calc R . .
C16 C 1.1369(6) -0.4175(4) 0.7511(3) 0.0367(12) Uani 1 1 d . . .
H16 H 1.2306 -0.4812 0.7504 0.044 Uiso 1 1 calc R . .
C17 C 1.0113(6) -0.4285(4) 0.7359(3) 0.0347(12) Uani 1 1 d . . .
H17 H 1.0181 -0.5007 0.7255 0.042 Uiso 1 1 calc R . .
C18 C 0.8744(5) -0.3339(4) 0.7359(2) 0.0306(11) Uani 1 1 d . . .
H18 H 0.7895 -0.3415 0.7240 0.037 Uiso 1 1 calc R . .
C19 C 0.6217(5) -0.1162(4) 0.7018(2) 0.0244(10) Uani 1 1 d . . .
C20 C 0.4803(5) -0.1271(4) 0.7150(2) 0.0330(11) Uani 1 1 d . . .
H20 H 0.4357 -0.1403 0.7590 0.040 Uiso 1 1 calc R . .
C21 C 0.4030(6) -0.1192(4) 0.6653(3) 0.0388(13) Uani 1 1 d . . .
H21 H 0.3062 -0.1268 0.6754 0.047 Uiso 1 1 calc R . .
C22 C 0.4663(6) -0.1003(4) 0.6015(3) 0.0364(12) Uani 1 1 d . . .
H22 H 0.4137 -0.0951 0.5674 0.044 Uiso 1 1 calc R . .
C23 C 0.6079(6) -0.0887(4) 0.5869(3) 0.0362(12) Uani 1 1 d . . .
H23 H 0.6525 -0.0762 0.5428 0.043 Uiso 1 1 calc R . .
C24 C 0.6838(5) -0.0956(4) 0.6376(2) 0.0283(10) Uani 1 1 d . . .
H24 H 0.7795 -0.0861 0.6277 0.034 Uiso 1 1 calc R . .
C25 C 0.5680(4) 0.3395(4) 0.7018(2) 0.0208(9) Uani 1 1 d . . .
C26 C 0.6097(4) 0.3424(4) 0.6348(2) 0.0208(9) Uani 1 1 d . B .
C27 C 0.6637(5) 0.4288(4) 0.6008(2) 0.0229(9) Uani 1 1 d . . .
H27 H 0.6954 0.4305 0.5550 0.028 Uiso 1 1 calc R . .
C28 C 0.6731(5) 0.5131(4) 0.6313(2) 0.0277(11) Uani 1 1 d . . .
C29 C 0.6209(5) 0.5126(4) 0.6971(3) 0.0314(11) Uani 1 1 d . . .
H29 H 0.6203 0.5731 0.7179 0.038 Uiso 1 1 calc R . .
C30 C 0.5689(5) 0.4260(4) 0.7341(2) 0.0249(10) Uani 1 1 d . . .
C31 C 0.7367(6) 0.6039(4) 0.5925(3) 0.0414(13) Uani 1 1 d . . .
H31A H 0.7934 0.6222 0.6193 0.062 Uiso 1 1 calc R . .
H31B H 0.6533 0.6747 0.5795 0.062 Uiso 1 1 calc R . .
H31C H 0.8046 0.5737 0.5535 0.062 Uiso 1 1 calc R . .
C32 C 0.5106(6) 0.4316(4) 0.8063(2) 0.0356(12) Uani 1 1 d . . .
H32A H 0.4474 0.3834 0.8220 0.053 Uiso 1 1 calc R . .
H32B H 0.4501 0.5125 0.8131 0.053 Uiso 1 1 calc R . .
H32C H 0.5967 0.4025 0.8304 0.053 Uiso 1 1 calc R . .
C33 C 0.5862(5) 0.2580(4) 0.5981(2) 0.0222(9) Uani 1 1 d . . .
H33 H 0.6148 0.1807 0.6262 0.027 Uiso 1 1 calc R A 1
C34 C 0.6795(7) 0.2364(7) 0.5312(4) 0.0209(13) Uani 0.540(5) 1 d PGU B 1
C35 C 0.8164(7) 0.1431(6) 0.5261(3) 0.0329(17) Uani 0.540(5) 1 d PGU B 1
H35 H 0.8492 0.0917 0.5639 0.039 Uiso 0.540(5) 1 calc PR B 1
C36 C 0.9052(6) 0.1250(6) 0.4655(3) 0.043(2) Uani 0.540(5) 1 d PGU B 1
H36 H 0.9987 0.0612 0.4620 0.052 Uiso 0.540(5) 1 calc PR B 1
C37 C 0.8571(9) 0.2002(7) 0.4101(3) 0.030(2) Uani 0.540(5) 1 d PGU B 1
H37 H 0.9178 0.1878 0.3687 0.036 Uiso 0.540(5) 1 calc PR B 1
C38 C 0.7203(10) 0.2935(6) 0.4152(4) 0.0275(10) Uani 0.540(5) 1 d PGU B 1
H38 H 0.6875 0.3449 0.3774 0.033 Uiso 0.540(5) 1 calc PR B 1
C39 C 0.6315(8) 0.3116(7) 0.4758(5) 0.0201(15) Uani 0.540(5) 1 d PGU B 1
H39 H 0.5380 0.3753 0.4793 0.024 Uiso 0.540(5) 1 calc PR B 1
C40 C 0.4180(5) 0.2926(4) 0.5939(2) 0.0221(9) Uani 1 1 d . B .
C41 C 0.3218(5) 0.4075(4) 0.5873(2) 0.0273(10) Uani 1 1 d . . .
H41 H 0.3608 0.4678 0.5838 0.033 Uiso 1 1 calc R B .
C42 C 0.1681(5) 0.4358(4) 0.5858(2) 0.0337(11) Uani 1 1 d . B .
H42 H 0.1031 0.5152 0.5813 0.040 Uiso 1 1 calc R . .
C43 C 0.1094(6) 0.3489(5) 0.5910(3) 0.0417(13) Uani 1 1 d . . .
H43 H 0.0045 0.3680 0.5904 0.050 Uiso 1 1 calc R B .
C44 C 0.2057(6) 0.2342(5) 0.5969(3) 0.0417(13) Uani 1 1 d . B .
H44 H 0.1667 0.1739 0.6002 0.050 Uiso 1 1 calc R . .
C45 C 0.3587(5) 0.2057(4) 0.5981(2) 0.0315(11) Uani 1 1 d . . .
H45 H 0.4237 0.1262 0.6019 0.038 Uiso 1 1 calc R B .
C46 C 0.7420(5) 0.1771(4) 0.8844(2) 0.0266(10) Uani 1 1 d . . .
H46 H 0.6481 0.2245 0.8700 0.032 Uiso 1 1 calc R . .
C47 C 0.7821(5) 0.0559(4) 0.8915(2) 0.0261(10) Uani 1 1 d . . .
H47 H 0.7127 0.0268 0.8817 0.031 Uiso 1 1 calc R . .
C48 C 0.9265(5) -0.0318(4) 0.9133(2) 0.0334(12) Uani 1 1 d . . .
H48A H 0.9360 -0.1100 0.9061 0.040 Uiso 1 1 calc R . .
H48B H 0.9195 -0.0332 0.9607 0.040 Uiso 1 1 calc R . .
C49 C 1.0706(5) -0.0077(4) 0.8781(3) 0.0353(12) Uani 1 1 d . . .
H49A H 1.0925 0.0417 0.9027 0.042 Uiso 1 1 calc R . .
H49B H 1.1577 -0.0822 0.8766 0.042 Uiso 1 1 calc R . .
C50 C 1.0513(5) 0.0532(4) 0.8095(2) 0.0279(10) Uani 1 1 d . . .
H50 H 1.0760 0.0061 0.7760 0.034 Uiso 1 1 calc R . .
C51 C 0.9991(5) 0.1750(4) 0.7921(2) 0.0287(11) Uani 1 1 d . . .
H51 H 0.9960 0.2036 0.7472 0.034 Uiso 1 1 calc R . .
C52 C 0.9478(5) 0.2640(4) 0.8382(3) 0.0330(12) Uani 1 1 d . . .
H52A H 0.8960 0.3417 0.8150 0.040 Uiso 1 1 calc R . .
H52B H 1.0379 0.2665 0.8521 0.040 Uiso 1 1 calc R . .
C53 C 0.8407(6) 0.2384(5) 0.8986(2) 0.0352(12) Uani 1 1 d . . .
H53A H 0.7740 0.3125 0.9153 0.042 Uiso 1 1 calc R . .
H53B H 0.9009 0.1885 0.9330 0.042 Uiso 1 1 calc R . .
C34A C 0.6907(8) 0.2526(9) 0.5312(5) 0.0209(13) Uani 0.460(5) 1 d PG B 2
C35A C 0.8473(9) 0.2077(7) 0.5284(3) 0.0329(17) Uani 0.460(5) 1 d PG B 2
H35A H 0.8904 0.1809 0.5676 0.039 Uiso 0.460(5) 1 calc PR B 2
C36A C 0.9410(7) 0.2020(8) 0.4684(4) 0.043(2) Uani 0.460(5) 1 d PG B 2
H36A H 1.0480 0.1713 0.4666 0.052 Uiso 0.460(5) 1 calc PR B 2
C37A C 0.8780(11) 0.2413(8) 0.4112(3) 0.030(2) Uani 0.460(5) 1 d PG B 2
H37A H 0.9419 0.2374 0.3702 0.036 Uiso 0.460(5) 1 calc PR B 2
C38A C 0.7213(12) 0.2862(9) 0.4139(5) 0.0275(10) Uani 0.460(5) 1 d PG B 2
H38A H 0.6782 0.3130 0.3748 0.033 Uiso 0.460(5) 1 calc PR B 2
C39A C 0.6277(8) 0.2919(10) 0.4739(6) 0.0201(15) Uani 0.460(5) 1 d PGU B 2
H39A H 0.5206 0.3226 0.4758 0.024 Uiso 0.460(5) 1 calc PR B 2


_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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
Ir1 C1 2.048(4) . ?
Ir1 C47 2.101(4) . ?
Ir1 C46 2.124(4) . ?
Ir1 C51 2.155(4) . ?
Ir1 C50 2.198(4) . ?
Ir1 Cl1 2.3403(11) . ?
N1 C1 1.370(5) . ?
N1 C2 1.378(5) . ?
N1 C4 1.445(5) . ?
N2 C1 1.370(5) . ?
N2 C3 1.382(5) . ?
N2 C25 1.452(5) . ?
C2 C3 1.333(6) . ?
C2 H2 0.9500 . ?
C3 H3 0.9500 . ?
C4 C9 1.386(6) . ?
C4 C5 1.390(6) . ?
C5 C6 1.395(6) . ?
C5 C12 1.516(6) . ?
C6 C7 1.379(7) . ?
C6 H6 0.9500 . ?
C7 C8 1.381(7) . ?
C7 C10 1.516(7) . ?
C8 C9 1.386(6) . ?
C8 H8 0.9500 . ?
C9 C11 1.496(6) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.522(6) . ?
C12 C19 1.531(6) . ?
C12 H12 1.0000 . ?
C13 C14 1.389(6) . ?
C13 C18 1.394(6) . ?
C14 C15 1.391(7) . ?
C14 H14 0.9500 . ?
C15 C16 1.374(7) . ?
C15 H15 0.9500 . ?
C16 C17 1.382(7) . ?
C16 H16 0.9500 . ?
C17 C18 1.398(7) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C24 1.379(6) . ?
C19 C20 1.388(6) . ?
C20 C21 1.385(6) . ?
C20 H20 0.9500 . ?
C21 C22 1.372(7) . ?
C21 H21 0.9500 . ?
C22 C23 1.392(7) . ?
C22 H22 0.9500 . ?
C23 C24 1.398(6) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C26 1.389(6) . ?
C25 C30 1.398(6) . ?
C26 C27 1.385(6) . ?
C26 C33 1.541(6) . ?
C27 C28 1.386(6) . ?
C27 H27 0.9500 . ?
C28 C29 1.376(7) . ?
C28 C31 1.512(6) . ?
C29 C30 1.395(6) . ?
C29 H29 0.9500 . ?
C30 C32 1.521(7) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34 1.521(8) . ?
C33 C40 1.530(6) . ?
C33 C34A 1.551(9) . ?
C33 H33 1.0000 . ?
C34 C35 1.3900 . ?
C34 C39 1.3900 . ?
C35 C36 1.3900 . ?
C35 H35 0.9500 . ?
C36 C37 1.3900 . ?
C36 H36 0.9500 . ?
C37 C38 1.3900 . ?
C37 H37 0.9500 . ?
C38 C39 1.3900 . ?
C38 H38 0.9500 . ?
C39 H39 0.9500 . ?
C40 C41 1.380(6) . ?
C40 C45 1.393(6) . ?
C41 C42 1.394(6) . ?
C41 H41 0.9500 . ?
C42 C43 1.385(7) . ?
C42 H42 0.9500 . ?
C43 C44 1.378(7) . ?
C43 H43 0.9500 . ?
C44 C45 1.385(7) . ?
C44 H44 0.9500 . ?
C45 H45 0.9500 . ?
C46 C47 1.402(6) . ?
C46 C53 1.539(6) . ?
C46 H46 0.9500 . ?
C47 C48 1.504(6) . ?
C47 H47 0.9500 . ?
C48 C49 1.538(7) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 C50 1.512(6) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 C51 1.408(6) . ?
C50 H50 0.9500 . ?
C51 C52 1.504(7) . ?
C51 H51 0.9500 . ?
C52 C53 1.525(7) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C34A C35A 1.3900 . ?
C34A C39A 1.3900 . ?
C35A C36A 1.3900 . ?
C35A H35A 0.9500 . ?
C36A C37A 1.3900 . ?
C36A H36A 0.9500 . ?
C37A C38A 1.3900 . ?
C37A H37A 0.9500 . ?
C38A C39A 1.3900 . ?
C38A H38A 0.9500 . ?
C39A H39A 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Ir1 C47 95.84(16) . . ?
C1 Ir1 C46 93.07(16) . . ?
C47 Ir1 C46 38.74(17) . . ?
C1 Ir1 C51 151.13(18) . . ?
C47 Ir1 C51 97.65(17) . . ?
C46 Ir1 C51 81.92(18) . . ?
C1 Ir1 C50 171.12(16) . . ?
C47 Ir1 C50 80.89(17) . . ?
C46 Ir1 C50 89.50(17) . . ?
C51 Ir1 C50 37.72(17) . . ?
C1 Ir1 Cl1 90.27(12) . . ?
C47 Ir1 Cl1 151.61(13) . . ?
C46 Ir1 Cl1 168.51(13) . . ?
C51 Ir1 Cl1 89.86(14) . . ?
C50 Ir1 Cl1 88.86(13) . . ?
C1 N1 C2 111.3(3) . . ?
C1 N1 C4 128.9(3) . . ?
C2 N1 C4 119.8(3) . . ?
C1 N2 C3 111.0(3) . . ?
C1 N2 C25 125.6(3) . . ?
C3 N2 C25 123.4(3) . . ?
N2 C1 N1 103.3(3) . . ?
N2 C1 Ir1 125.0(3) . . ?
N1 C1 Ir1 131.7(3) . . ?
C3 C2 N1 107.1(4) . . ?
C3 C2 H2 126.4 . . ?
N1 C2 H2 126.4 . . ?
C2 C3 N2 107.3(3) . . ?
C2 C3 H3 126.4 . . ?
N2 C3 H3 126.4 . . ?
C9 C4 C5 123.0(4) . . ?
C9 C4 N1 117.0(4) . . ?
C5 C4 N1 119.8(4) . . ?
C4 C5 C6 116.9(4) . . ?
C4 C5 C12 121.8(4) . . ?
C6 C5 C12 121.3(4) . . ?
C7 C6 C5 121.7(5) . . ?
C7 C6 H6 119.1 . . ?
C5 C6 H6 119.1 . . ?
C6 C7 C8 119.2(4) . . ?
C6 C7 C10 120.2(5) . . ?
C8 C7 C10 120.5(5) . . ?
C7 C8 C9 121.3(4) . . ?
C7 C8 H8 119.3 . . ?
C9 C8 H8 119.3 . . ?
C4 C9 C8 117.7(4) . . ?
C4 C9 C11 122.2(4) . . ?
C8 C9 C11 120.0(4) . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C5 C12 C13 111.5(4) . . ?
C5 C12 C19 113.5(4) . . ?
C13 C12 C19 113.1(4) . . ?
C5 C12 H12 106.0 . . ?
C13 C12 H12 106.0 . . ?
C19 C12 H12 106.0 . . ?
C14 C13 C18 118.6(4) . . ?
C14 C13 C12 119.9(4) . . ?
C18 C13 C12 121.5(4) . . ?
C13 C14 C15 120.3(4) . . ?
C13 C14 H14 119.9 . . ?
C15 C14 H14 119.9 . . ?
C16 C15 C14 121.1(5) . . ?
C16 C15 H15 119.4 . . ?
C14 C15 H15 119.4 . . ?
C15 C16 C17 119.3(5) . . ?
C15 C16 H16 120.4 . . ?
C17 C16 H16 120.4 . . ?
C16 C17 C18 120.3(4) . . ?
C16 C17 H17 119.9 . . ?
C18 C17 H17 119.9 . . ?
C13 C18 C17 120.5(4) . . ?
C13 C18 H18 119.8 . . ?
C17 C18 H18 119.8 . . ?
C24 C19 C20 118.4(4) . . ?
C24 C19 C12 117.9(4) . . ?
C20 C19 C12 123.7(4) . . ?
C21 C20 C19 121.4(5) . . ?
C21 C20 H20 119.3 . . ?
C19 C20 H20 119.3 . . ?
C22 C21 C20 119.9(5) . . ?
C22 C21 H21 120.1 . . ?
C20 C21 H21 120.1 . . ?
C21 C22 C23 119.9(5) . . ?
C21 C22 H22 120.0 . . ?
C23 C22 H22 120.0 . . ?
C22 C23 C24 119.5(5) . . ?
C22 C23 H23 120.2 . . ?
C24 C23 H23 120.2 . . ?
C19 C24 C23 120.9(5) . . ?
C19 C24 H24 119.6 . . ?
C23 C24 H24 119.6 . . ?
C26 C25 C30 121.6(4) . . ?
C26 C25 N2 119.7(4) . . ?
C30 C25 N2 118.6(4) . . ?
C27 C26 C25 118.0(4) . . ?
C27 C26 C33 120.4(4) . . ?
C25 C26 C33 121.4(4) . . ?
C26 C27 C28 122.1(4) . . ?
C26 C27 H27 119.0 . . ?
C28 C27 H27 119.0 . . ?
C29 C28 C27 118.3(4) . . ?
C29 C28 C31 121.4(4) . . ?
C27 C28 C31 120.3(5) . . ?
C28 C29 C30 122.0(4) . . ?
C28 C29 H29 119.0 . . ?
C30 C29 H29 119.0 . . ?
C29 C30 C25 117.7(4) . . ?
C29 C30 C32 119.3(4) . . ?
C25 C30 C32 122.9(4) . . ?
C28 C31 H31A 109.5 . . ?
C28 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C28 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C34 C33 C40 109.5(4) . . ?
C34 C33 C26 118.3(5) . . ?
C40 C33 C26 110.5(3) . . ?
C34 C33 C34A 9.8(7) . . ?
C40 C33 C34A 114.4(5) . . ?
C26 C33 C34A 108.5(5) . . ?
C34 C33 H33 105.9 . . ?
C40 C33 H33 105.9 . . ?
C26 C33 H33 105.9 . . ?
C34A C33 H33 111.3 . . ?
C35 C34 C39 120.0 . . ?
C35 C34 C33 119.5(6) . . ?
C39 C34 C33 120.4(6) . . ?
C36 C35 C34 120.0 . . ?
C36 C35 H35 120.0 . . ?
C34 C35 H35 120.0 . . ?
C37 C36 C35 120.0 . . ?
C37 C36 H36 120.0 . . ?
C35 C36 H36 120.0 . . ?
C38 C37 C36 120.0 . . ?
C38 C37 H37 120.0 . . ?
C36 C37 H37 120.0 . . ?
C37 C38 C39 120.0 . . ?
C37 C38 H38 120.0 . . ?
C39 C38 H38 120.0 . . ?
C38 C39 C34 120.0 . . ?
C38 C39 H39 120.0 . . ?
C34 C39 H39 120.0 . . ?
C41 C40 C45 118.6(4) . . ?
C41 C40 C33 122.2(4) . . ?
C45 C40 C33 119.2(4) . . ?
C40 C41 C42 120.7(4) . . ?
C40 C41 H41 119.7 . . ?
C42 C41 H41 119.7 . . ?
C43 C42 C41 120.4(5) . . ?
C43 C42 H42 119.8 . . ?
C41 C42 H42 119.8 . . ?
C44 C43 C42 118.9(4) . . ?
C44 C43 H43 120.5 . . ?
C42 C43 H43 120.5 . . ?
C43 C44 C45 120.8(4) . . ?
C43 C44 H44 119.6 . . ?
C45 C44 H44 119.6 . . ?
C44 C45 C40 120.5(4) . . ?
C44 C45 H45 119.7 . . ?
C40 C45 H45 119.7 . . ?
C47 C46 C53 124.1(4) . . ?
C47 C46 Ir1 69.7(3) . . ?
C53 C46 Ir1 112.7(3) . . ?
C47 C46 H46 117.9 . . ?
C53 C46 H46 117.9 . . ?
Ir1 C46 H46 87.5 . . ?
C46 C47 C48 125.0(4) . . ?
C46 C47 Ir1 71.5(3) . . ?
C48 C47 Ir1 111.6(3) . . ?
C46 C47 H47 117.5 . . ?
C48 C47 H47 117.5 . . ?
Ir1 C47 H47 86.8 . . ?
C47 C48 C49 114.2(4) . . ?
C47 C48 H48A 108.7 . . ?
C49 C48 H48A 108.7 . . ?
C47 C48 H48B 108.7 . . ?
C49 C48 H48B 108.7 . . ?
H48A C48 H48B 107.6 . . ?
C50 C49 C48 110.8(4) . . ?
C50 C49 H49A 109.5 . . ?
C48 C49 H49A 109.5 . . ?
C50 C49 H49B 109.5 . . ?
C48 C49 H49B 109.5 . . ?
H49A C49 H49B 108.1 . . ?
C51 C50 C49 124.4(4) . . ?
C51 C50 Ir1 69.5(2) . . ?
C49 C50 Ir1 113.1(3) . . ?
C51 C50 H50 117.8 . . ?
C49 C50 H50 117.8 . . ?
Ir1 C50 H50 87.4 . . ?
C50 C51 C52 125.9(4) . . ?
C50 C51 Ir1 72.8(2) . . ?
C52 C51 Ir1 109.2(3) . . ?
C50 C51 H51 117.1 . . ?
C52 C51 H51 117.1 . . ?
Ir1 C51 H51 87.9 . . ?
C51 C52 C53 113.1(4) . . ?
C51 C52 H52A 109.0 . . ?
C53 C52 H52A 109.0 . . ?
C51 C52 H52B 109.0 . . ?
C53 C52 H52B 109.0 . . ?
H52A C52 H52B 107.8 . . ?
C52 C53 C46 112.3(4) . . ?
C52 C53 H53A 109.1 . . ?
C46 C53 H53A 109.1 . . ?
C52 C53 H53B 109.1 . . ?
C46 C53 H53B 109.1 . . ?
H53A C53 H53B 107.9 . . ?
C35A C34A C39A 120.0 . . ?
C35A C34A C33 120.0(7) . . ?
C39A C34A C33 120.0(7) . . ?
C36A C35A C34A 120.0 . . ?
C36A C35A H35A 120.0 . . ?
C34A C35A H35A 120.0 . . ?
C35A C36A C37A 120.0 . . ?
C35A C36A H36A 120.0 . . ?
C37A C36A H36A 120.0 . . ?
C38A C37A C36A 120.0 . . ?
C38A C37A H37A 120.0 . . ?
C36A C37A H37A 120.0 . . ?
C37A C38A C39A 120.0 . . ?
C37A C38A H38A 120.0 . . ?
C39A C38A H38A 120.0 . . ?
C38A C39A C34A 120.0 . . ?
C38A C39A H39A 120.0 . . ?
C34A C39A H39A 120.0 . . ?

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
C3 N2 C1 N1 2.8(5) . . . . ?
C25 N2 C1 N1 -178.1(4) . . . . ?
C3 N2 C1 Ir1 -177.0(3) . . . . ?
C25 N2 C1 Ir1 2.1(6) . . . . ?
C2 N1 C1 N2 -1.8(5) . . . . ?
C4 N1 C1 N2 -178.4(4) . . . . ?
C2 N1 C1 Ir1 178.0(3) . . . . ?
C4 N1 C1 Ir1 1.4(7) . . . . ?
C47 Ir1 C1 N2 139.4(4) . . . . ?
C46 Ir1 C1 N2 100.6(4) . . . . ?
C51 Ir1 C1 N2 21.8(6) . . . . ?
C50 Ir1 C1 N2 -152.7(10) . . . . ?
Cl1 Ir1 C1 N2 -68.4(4) . . . . ?
C47 Ir1 C1 N1 -40.3(4) . . . . ?
C46 Ir1 C1 N1 -79.1(4) . . . . ?
C51 Ir1 C1 N1 -157.9(4) . . . . ?
C50 Ir1 C1 N1 27.5(13) . . . . ?
Cl1 Ir1 C1 N1 111.9(4) . . . . ?
C1 N1 C2 C3 0.1(5) . . . . ?
C4 N1 C2 C3 177.1(4) . . . . ?
N1 C2 C3 N2 1.6(5) . . . . ?
C1 N2 C3 C2 -2.9(5) . . . . ?
C25 N2 C3 C2 178.0(4) . . . . ?
C1 N1 C4 C9 110.9(5) . . . . ?
C2 N1 C4 C9 -65.4(5) . . . . ?
C1 N1 C4 C5 -73.7(5) . . . . ?
C2 N1 C4 C5 109.9(4) . . . . ?
C9 C4 C5 C6 1.2(6) . . . . ?
N1 C4 C5 C6 -173.9(3) . . . . ?
C9 C4 C5 C12 -180.0(4) . . . . ?
N1 C4 C5 C12 4.9(6) . . . . ?
C4 C5 C6 C7 2.0(6) . . . . ?
C12 C5 C6 C7 -176.9(4) . . . . ?
C5 C6 C7 C8 -3.3(7) . . . . ?
C5 C6 C7 C10 178.0(4) . . . . ?
C6 C7 C8 C9 1.5(7) . . . . ?
C10 C7 C8 C9 -179.8(4) . . . . ?
C5 C4 C9 C8 -2.8(6) . . . . ?
N1 C4 C9 C8 172.4(3) . . . . ?
C5 C4 C9 C11 175.8(4) . . . . ?
N1 C4 C9 C11 -9.0(5) . . . . ?
C7 C8 C9 C4 1.4(6) . . . . ?
C7 C8 C9 C11 -177.2(4) . . . . ?
C4 C5 C12 C13 149.4(4) . . . . ?
C6 C5 C12 C13 -31.8(5) . . . . ?
C4 C5 C12 C19 -81.4(5) . . . . ?
C6 C5 C12 C19 97.4(5) . . . . ?
C5 C12 C13 C14 -85.8(5) . . . . ?
C19 C12 C13 C14 144.9(4) . . . . ?
C5 C12 C13 C18 94.6(5) . . . . ?
C19 C12 C13 C18 -34.7(6) . . . . ?
C18 C13 C14 C15 -0.4(7) . . . . ?
C12 C13 C14 C15 179.9(4) . . . . ?
C13 C14 C15 C16 -0.3(8) . . . . ?
C14 C15 C16 C17 -0.1(8) . . . . ?
C15 C16 C17 C18 1.2(8) . . . . ?
C14 C13 C18 C17 1.6(7) . . . . ?
C12 C13 C18 C17 -178.8(4) . . . . ?
C16 C17 C18 C13 -2.0(8) . . . . ?
C5 C12 C19 C24 167.2(4) . . . . ?
C13 C12 C19 C24 -64.4(5) . . . . ?
C5 C12 C19 C20 -12.5(6) . . . . ?
C13 C12 C19 C20 115.8(5) . . . . ?
C24 C19 C20 C21 0.8(7) . . . . ?
C12 C19 C20 C21 -179.5(4) . . . . ?
C19 C20 C21 C22 0.1(8) . . . . ?
C20 C21 C22 C23 -0.2(7) . . . . ?
C21 C22 C23 C24 -0.5(7) . . . . ?
C20 C19 C24 C23 -1.5(7) . . . . ?
C12 C19 C24 C23 178.8(4) . . . . ?
C22 C23 C24 C19 1.3(7) . . . . ?
C1 N2 C25 C26 103.1(5) . . . . ?
C3 N2 C25 C26 -77.9(5) . . . . ?
C1 N2 C25 C30 -79.7(5) . . . . ?
C3 N2 C25 C30 99.3(5) . . . . ?
C30 C25 C26 C27 4.8(6) . . . . ?
N2 C25 C26 C27 -178.1(3) . . . . ?
C30 C25 C26 C33 -170.7(4) . . . . ?
N2 C25 C26 C33 6.3(6) . . . . ?
C25 C26 C27 C28 -1.8(6) . . . . ?
C33 C26 C27 C28 173.8(4) . . . . ?
C26 C27 C28 C29 -2.7(6) . . . . ?
C26 C27 C28 C31 178.4(4) . . . . ?
C27 C28 C29 C30 4.3(6) . . . . ?
C31 C28 C29 C30 -176.8(4) . . . . ?
C28 C29 C30 C25 -1.4(6) . . . . ?
C28 C29 C30 C32 -179.1(4) . . . . ?
C26 C25 C30 C29 -3.3(6) . . . . ?
N2 C25 C30 C29 179.6(3) . . . . ?
C26 C25 C30 C32 174.3(4) . . . . ?
N2 C25 C30 C32 -2.8(6) . . . . ?
C27 C26 C33 C34 25.1(6) . . . . ?
C25 C26 C33 C34 -159.4(5) . . . . ?
C27 C26 C33 C40 -102.3(4) . . . . ?
C25 C26 C33 C40 73.2(5) . . . . ?
C27 C26 C33 C34A 23.9(6) . . . . ?
C25 C26 C33 C34A -160.6(5) . . . . ?
C40 C33 C34 C35 -139.3(5) . . . . ?
C26 C33 C34 C35 92.8(6) . . . . ?
C34A C33 C34 C35 100(4) . . . . ?
C40 C33 C34 C39 43.0(5) . . . . ?
C26 C33 C34 C39 -84.9(5) . . . . ?
C34A C33 C34 C39 -78(4) . . . . ?
C39 C34 C35 C36 0.0 . . . . ?
C33 C34 C35 C36 -177.7(6) . . . . ?
C34 C35 C36 C37 0.0 . . . . ?
C35 C36 C37 C38 0.0 . . . . ?
C36 C37 C38 C39 0.0 . . . . ?
C37 C38 C39 C34 0.0 . . . . ?
C35 C34 C39 C38 0.0 . . . . ?
C33 C34 C39 C38 177.7(6) . . . . ?
C34 C33 C40 C41 -97.4(6) . . . . ?
C26 C33 C40 C41 34.7(6) . . . . ?
C34A C33 C40 C41 -88.2(6) . . . . ?
C34 C33 C40 C45 83.9(6) . . . . ?
C26 C33 C40 C45 -144.0(4) . . . . ?
C34A C33 C40 C45 93.2(6) . . . . ?
C45 C40 C41 C42 0.8(7) . . . . ?
C33 C40 C41 C42 -177.8(4) . . . . ?
C40 C41 C42 C43 0.0(8) . . . . ?
C41 C42 C43 C44 -0.6(8) . . . . ?
C42 C43 C44 C45 0.3(9) . . . . ?
C43 C44 C45 C40 0.5(8) . . . . ?
C41 C40 C45 C44 -1.1(7) . . . . ?
C33 C40 C45 C44 177.6(5) . . . . ?
C1 Ir1 C46 C47 95.5(3) . . . . ?
C51 Ir1 C46 C47 -113.1(3) . . . . ?
C50 Ir1 C46 C47 -76.0(3) . . . . ?
Cl1 Ir1 C46 C47 -157.8(5) . . . . ?
C1 Ir1 C46 C53 -144.9(3) . . . . ?
C47 Ir1 C46 C53 119.6(4) . . . . ?
C51 Ir1 C46 C53 6.5(3) . . . . ?
C50 Ir1 C46 C53 43.6(3) . . . . ?
Cl1 Ir1 C46 C53 -38.2(8) . . . . ?
C53 C46 C47 C48 -0.4(7) . . . . ?
Ir1 C46 C47 C48 103.9(5) . . . . ?
C53 C46 C47 Ir1 -104.3(4) . . . . ?
C1 Ir1 C47 C46 -87.6(3) . . . . ?
C51 Ir1 C47 C46 66.8(3) . . . . ?
C50 Ir1 C47 C46 100.7(3) . . . . ?
Cl1 Ir1 C47 C46 170.88(19) . . . . ?
C1 Ir1 C47 C48 151.1(3) . . . . ?
C46 Ir1 C47 C48 -121.2(4) . . . . ?
C51 Ir1 C47 C48 -54.5(3) . . . . ?
C50 Ir1 C47 C48 -20.5(3) . . . . ?
Cl1 Ir1 C47 C48 49.6(4) . . . . ?
C46 C47 C48 C49 -47.7(7) . . . . ?
Ir1 C47 C48 C49 34.3(5) . . . . ?
C47 C48 C49 C50 -30.3(6) . . . . ?
C48 C49 C50 C51 92.5(5) . . . . ?
C48 C49 C50 Ir1 12.3(5) . . . . ?
C1 Ir1 C50 C51 175.7(10) . . . . ?
C47 Ir1 C50 C51 -115.3(3) . . . . ?
C46 Ir1 C50 C51 -77.4(3) . . . . ?
Cl1 Ir1 C50 C51 91.2(3) . . . . ?
C1 Ir1 C50 C49 -64.6(12) . . . . ?
C47 Ir1 C50 C49 4.4(3) . . . . ?
C46 Ir1 C50 C49 42.3(4) . . . . ?
C51 Ir1 C50 C49 119.7(5) . . . . ?
Cl1 Ir1 C50 C49 -149.1(3) . . . . ?
C49 C50 C51 C52 -2.9(7) . . . . ?
Ir1 C50 C51 C52 101.7(4) . . . . ?
C49 C50 C51 Ir1 -104.6(4) . . . . ?
C1 Ir1 C51 C50 -178.6(3) . . . . ?
C47 Ir1 C51 C50 64.2(3) . . . . ?
C46 Ir1 C51 C50 99.7(3) . . . . ?
Cl1 Ir1 C51 C50 -88.3(3) . . . . ?
C1 Ir1 C51 C52 58.6(5) . . . . ?
C47 Ir1 C51 C52 -58.6(4) . . . . ?
C46 Ir1 C51 C52 -23.1(3) . . . . ?
C50 Ir1 C51 C52 -122.8(5) . . . . ?
Cl1 Ir1 C51 C52 148.9(3) . . . . ?
C50 C51 C52 C53 -46.1(6) . . . . ?
Ir1 C51 C52 C53 36.2(5) . . . . ?
C51 C52 C53 C46 -31.6(6) . . . . ?
C47 C46 C53 C52 91.5(6) . . . . ?
Ir1 C46 C53 C52 11.3(5) . . . . ?
C34 C33 C34A C35A -109(4) . . . . ?
C40 C33 C34A C35A -171.6(5) . . . . ?
C26 C33 C34A C35A 64.5(7) . . . . ?
C34 C33 C34A C39A 70(4) . . . . ?
C40 C33 C34A C39A 7.9(7) . . . . ?
C26 C33 C34A C39A -116.1(5) . . . . ?
C39A C34A C35A C36A 0.0 . . . . ?
C33 C34A C35A C36A 179.4(8) . . . . ?
C34A C35A C36A C37A 0.0 . . . . ?
C35A C36A C37A C38A 0.0 . . . . ?
C36A C37A C38A C39A 0.0 . . . . ?
C37A C38A C39A C34A 0.0 . . . . ?
C35A C34A C39A C38A 0.0 . . . . ?
C33 C34A C39A C38A -179.4(8) . . . . ?

_diffrn_measured_fraction_theta_max 0.941
_diffrn_reflns_theta_full        27.00
_diffrn_measured_fraction_theta_full 0.941
_refine_diff_density_max         1.161
_refine_diff_density_min         -1.014
_refine_diff_density_rms         0.118



#===END


