# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_5
_database_code_depnum_ccdc_archive 'CCDC 1012887'
_audit_update_record             
;
2014-07-08 deposited with the CCDC.
2015-01-15 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C23 H40 Cl Ir N2'
_chemical_formula_moiety         'C23 H40 Cl Ir N2'
_chemical_formula_weight         572.26
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 1/2-X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 1/2+X,1/2-Y,1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   11.8497(10)
_cell_length_b                   12.2144(9)
_cell_length_c                   16.7180(14)
_cell_angle_alpha                90.0000
_cell_angle_beta                 91.591(2)
_cell_angle_gamma                90.0000
_cell_volume                     2418.8(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8279
_cell_measurement_theta_min      2.06
_cell_measurement_theta_max      25.35
_cell_measurement_temperature    173
#------------------------------------------------------------------------------
_exptl_crystal_description       chip
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.060
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.020
_exptl_crystal_density_diffrn    1.571
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1144.00
_exptl_absorpt_coefficient_mu    5.656
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.794
_exptl_absorpt_correction_T_max  0.893

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      173
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 5.811
_diffrn_reflns_number            28943
_diffrn_reflns_av_R_equivalents  0.0284
_diffrn_reflns_theta_min         2.065
_diffrn_reflns_theta_max         25.397
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total             4451
_reflns_number_gt                4155
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0156
_refine_ls_R_factor_gt           0.0139
_refine_ls_wR_factor_ref         0.0367
_refine_ls_wR_factor_gt          0.0361
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         4451
_refine_ls_number_parameters     252
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0205P)²+1.0187P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.006
_refine_diff_density_max         0.60
_refine_diff_density_min         -0.46
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
Cl Cl 0.1484 0.1585
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Ir Ir -1.4442 7.9887
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir1 Ir 1.05205(2) 0.76907(2) 0.13282(2) 0.02118(4) Uani 1 4 d . . .
Cl1 Cl 1.03994(5) 0.59494(5) 0.19310(3) 0.03291(13) Uani 1 4 d . . .
N1 N 0.74454(15) 0.71207(15) -0.00480(11) 0.0272(4) Uani 1 4 d . . .
N2 N 0.73105(14) 0.87381(16) 0.18731(11) 0.0287(4) Uani 1 4 d . . .
C1 C 0.88461(19) 0.77290(17) 0.11001(14) 0.0242(5) Uani 1 4 d . . .
C2 C 0.78898(18) 0.75579(17) 0.06193(13) 0.0223(4) Uani 1 4 d . . .
C3 C 0.78144(16) 0.81523(18) 0.13178(12) 0.0228(4) Uani 1 4 d . . .
C4 C 0.81337(19) 0.63349(19) -0.05029(13) 0.0310(5) Uani 1 4 d . . .
C5 C 0.8426(2) 0.5329(2) -0.00041(15) 0.0375(6) Uani 1 4 d . . .
C6 C 0.9177(2) 0.6868(2) -0.08312(16) 0.0440(6) Uani 1 4 d . . .
C7 C 0.62377(19) 0.72580(18) -0.02570(14) 0.0286(5) Uani 1 4 d . . .
C8 C 0.5585(2) 0.6207(2) -0.01447(17) 0.0433(6) Uani 1 4 d . . .
C9 C 0.6056(3) 0.7713(2) -0.10985(17) 0.0462(7) Uani 1 4 d . . .
C10 C 0.80028(19) 0.9062(2) 0.25835(14) 0.0328(5) Uani 1 4 d . . .
C11 C 0.7656(2) 0.8433(3) 0.33178(15) 0.0476(7) Uani 1 4 d . . .
C12 C 0.7971(3) 1.0294(2) 0.27118(18) 0.0507(7) Uani 1 4 d . . .
C13 C 0.60821(17) 0.89682(19) 0.18523(14) 0.0300(5) Uani 1 4 d . . .
C14 C 0.5397(2) 0.7919(2) 0.18686(16) 0.0361(6) Uani 1 4 d . . .
C15 C 0.5764(2) 0.9722(2) 0.11569(16) 0.0405(6) Uani 1 4 d . . .
C16 C 1.21913(18) 0.7981(2) 0.18631(14) 0.0312(5) Uani 1 4 d . . .
C17 C 1.2305(2) 0.7458(2) 0.11268(16) 0.0338(5) Uani 1 4 d . . .
C18 C 1.2626(2) 0.8032(3) 0.03743(17) 0.0530(7) Uani 1 4 d . . .
C19 C 1.1902(3) 0.8972(3) 0.0140(3) 0.0819(13) Uani 1 4 d . . .
C20 C 1.0756(2) 0.8974(2) 0.05072(17) 0.0436(6) Uani 1 4 d . . .
C21 C 1.05458(19) 0.9408(2) 0.12654(16) 0.0406(6) Uani 1 4 d . . .
C22 C 1.1419(3) 0.9890(3) 0.1853(2) 0.0663(9) Uani 1 4 d . . .
C23 C 1.2407(2) 0.9170(2) 0.20047(19) 0.0509(7) Uani 1 4 d . . .
H4 H 0.76592 0.60828 -0.09714 0.0372 Uiso 1 4 calc R . .
H5A H 0.88444 0.48076 -0.03283 0.0450 Uiso 1 4 calc R . .
H5B H 0.77299 0.49854 0.01751 0.0450 Uiso 1 4 calc R . .
H5C H 0.88923 0.55463 0.04626 0.0450 Uiso 1 4 calc R . .
H6A H 0.96906 0.70772 -0.03874 0.0528 Uiso 1 4 calc R . .
H6B H 0.89587 0.75223 -0.11378 0.0528 Uiso 1 4 calc R . .
H6C H 0.95586 0.63507 -0.11811 0.0528 Uiso 1 4 calc R . .
H7 H 0.59298 0.78088 0.0122 0.0344 Uiso 1 4 calc R . .
H8A H 0.57281 0.59285 0.03985 0.0520 Uiso 1 4 calc R . .
H8B H 0.58279 0.56617 -0.05341 0.0520 Uiso 1 4 calc R . .
H8C H 0.4776 0.63495 -0.02257 0.0520 Uiso 1 4 calc R . .
H9A H 0.62823 0.71632 -0.14901 0.0554 Uiso 1 4 calc R . .
H9B H 0.65128 0.83747 -0.11598 0.0554 Uiso 1 4 calc R . .
H9C H 0.52566 0.78926 -0.11875 0.0554 Uiso 1 4 calc R . .
H10 H 0.88022 0.88583 0.24771 0.0394 Uiso 1 4 calc R . .
H11A H 0.77233 0.76452 0.32172 0.0571 Uiso 1 4 calc R . .
H11B H 0.68715 0.86092 0.3437 0.0571 Uiso 1 4 calc R . .
H11C H 0.81483 0.86363 0.37744 0.0571 Uiso 1 4 calc R . .
H12A H 0.72051 1.05157 0.28479 0.0608 Uiso 1 4 calc R . .
H12B H 0.81889 1.06663 0.22204 0.0608 Uiso 1 4 calc R . .
H12C H 0.84985 1.04929 0.31497 0.0608 Uiso 1 4 calc R . .
H13 H 0.59175 0.93766 0.23542 0.0360 Uiso 1 4 calc R . .
H14A H 0.55682 0.74719 0.14006 0.0433 Uiso 1 4 calc R . .
H14B H 0.45904 0.80978 0.1858 0.0433 Uiso 1 4 calc R . .
H14C H 0.55897 0.75096 0.23577 0.0433 Uiso 1 4 calc R . .
H15A H 0.59628 0.93721 0.06524 0.0485 Uiso 1 4 calc R . .
H15B H 0.61747 1.04149 0.12163 0.0485 Uiso 1 4 calc R . .
H15C H 0.49501 0.9864 0.11543 0.0485 Uiso 1 4 calc R . .
H18A H 1.34138 0.82944 0.04417 0.0636 Uiso 1 4 calc R . .
H18B H 1.26084 0.74943 -0.00689 0.0636 Uiso 1 4 calc R . .
H19A H 1.18005 0.89742 -0.04496 0.0983 Uiso 1 4 calc R . .
H19B H 1.22987 0.96569 0.02949 0.0983 Uiso 1 4 calc R . .
H22A H 1.16836 1.0599 0.16416 0.0796 Uiso 1 4 calc R . .
H22B H 1.10518 1.00364 0.23676 0.0796 Uiso 1 4 calc R . .
H23A H 1.26724 0.92697 0.25667 0.0611 Uiso 1 4 calc R . .
H23B H 1.30232 0.94083 0.16566 0.0611 Uiso 1 4 calc R . .
H16 H 1.19617 0.75516 0.23034 0.0374 Uiso 1 4 calc R . .
H17 H 1.21695 0.66915 0.11015 0.0406 Uiso 1 4 calc R . .
H20 H 1.01408 0.86636 0.02089 0.0524 Uiso 1 4 calc R . .
H21 H 0.97843 0.94017 0.14289 0.0488 Uiso 1 4 calc R . .



#==============================================================================
_computing_data_collection       'CrystalClear-SM Expert 2.1 b28 (Rigaku, 2013)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.1 b28'
_computing_data_reduction        'CrystalClear-SM Expert 2.1 b28'
_computing_structure_solution    'SHELXS2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2014)'
_computing_molecular_graphics    'CrystalStructure 4.1'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Ir1 Cl1 2.3596(7) yes . .
Ir1 C1 2.011(2) yes . .
Ir1 C16 2.179(2) yes . .
Ir1 C17 2.169(2) yes . .
Ir1 C20 2.107(3) yes . .
Ir1 C21 2.101(3) yes . .
N1 C2 1.332(3) yes . .
N1 C4 1.483(3) yes . .
N1 C7 1.473(3) yes . .
N2 C3 1.327(3) yes . .
N2 C10 1.478(3) yes . .
N2 C13 1.482(3) yes . .
C1 C2 1.387(3) yes . .
C1 C3 1.385(3) yes . .
C2 C3 1.380(3) yes . .
C4 C5 1.519(3) yes . .
C4 C6 1.514(4) yes . .
C7 C8 1.513(4) yes . .
C7 C9 1.522(4) yes . .
C10 C11 1.515(4) yes . .
C10 C12 1.521(4) yes . .
C13 C14 1.518(3) yes . .
C13 C15 1.522(4) yes . .
C16 C17 1.397(4) yes . .
C16 C23 1.492(4) yes . .
C17 C18 1.499(4) yes . .
C18 C19 1.479(5) yes . .
C19 C20 1.507(5) yes . .
C20 C21 1.403(4) yes . .
C21 C22 1.525(4) yes . .
C22 C23 1.481(4) yes . .
C4 H4 1.000 no . .
C5 H5A 0.980 no . .
C5 H5B 0.980 no . .
C5 H5C 0.980 no . .
C6 H6A 0.980 no . .
C6 H6B 0.980 no . .
C6 H6C 0.980 no . .
C7 H7 1.000 no . .
C8 H8A 0.980 no . .
C8 H8B 0.980 no . .
C8 H8C 0.980 no . .
C9 H9A 0.980 no . .
C9 H9B 0.980 no . .
C9 H9C 0.980 no . .
C10 H10 1.000 no . .
C11 H11A 0.980 no . .
C11 H11B 0.980 no . .
C11 H11C 0.980 no . .
C12 H12A 0.980 no . .
C12 H12B 0.980 no . .
C12 H12C 0.980 no . .
C13 H13 1.000 no . .
C14 H14A 0.980 no . .
C14 H14B 0.980 no . .
C14 H14C 0.980 no . .
C15 H15A 0.980 no . .
C15 H15B 0.980 no . .
C15 H15C 0.980 no . .
C16 H16 0.950 no . .
C17 H17 0.950 no . .
C18 H18A 0.990 no . .
C18 H18B 0.990 no . .
C19 H19A 0.990 no . .
C19 H19B 0.990 no . .
C20 H20 0.950 no . .
C21 H21 0.950 no . .
C22 H22A 0.990 no . .
C22 H22B 0.990 no . .
C23 H23A 0.990 no . .
C23 H23B 0.990 no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
Cl1 Ir1 C1 91.75(6) yes . . .
Cl1 Ir1 C16 92.11(7) yes . . .
Cl1 Ir1 C17 91.09(7) yes . . .
Cl1 Ir1 C20 163.62(8) yes . . .
Cl1 Ir1 C21 157.31(8) yes . . .
C1 Ir1 C16 162.70(9) yes . . .
C1 Ir1 C17 159.18(10) yes . . .
C1 Ir1 C20 90.39(10) yes . . .
C1 Ir1 C21 89.01(9) yes . . .
C16 Ir1 C17 37.49(9) yes . . .
C16 Ir1 C20 90.64(10) yes . . .
C16 Ir1 C21 81.01(9) yes . . .
C17 Ir1 C20 81.34(10) yes . . .
C17 Ir1 C21 96.20(9) yes . . .
C20 Ir1 C21 38.95(11) yes . . .
C2 N1 C4 118.60(18) yes . . .
C2 N1 C7 120.78(18) yes . . .
C4 N1 C7 119.77(17) yes . . .
C3 N2 C10 117.11(17) yes . . .
C3 N2 C13 123.13(18) yes . . .
C10 N2 C13 119.40(18) yes . . .
Ir1 C1 C2 153.20(18) yes . . .
Ir1 C1 C3 146.34(17) yes . . .
C2 C1 C3 59.71(15) yes . . .
N1 C2 C1 147.5(2) yes . . .
N1 C2 C3 152.4(2) yes . . .
C1 C2 C3 60.09(15) yes . . .
N2 C3 C1 143.4(2) yes . . .
N2 C3 C2 156.43(19) yes . . .
C1 C3 C2 60.20(15) yes . . .
N1 C4 C5 111.23(18) yes . . .
N1 C4 C6 111.9(2) yes . . .
C5 C4 C6 111.8(2) yes . . .
N1 C7 C8 111.75(19) yes . . .
N1 C7 C9 111.8(2) yes . . .
C8 C7 C9 111.4(2) yes . . .
N2 C10 C11 111.0(2) yes . . .
N2 C10 C12 111.2(2) yes . . .
C11 C10 C12 112.3(2) yes . . .
N2 C13 C14 111.41(19) yes . . .
N2 C13 C15 110.78(18) yes . . .
C14 C13 C15 113.78(19) yes . . .
Ir1 C16 C17 70.87(13) yes . . .
Ir1 C16 C23 111.91(17) yes . . .
C17 C16 C23 124.4(2) yes . . .
Ir1 C17 C16 71.65(13) yes . . .
Ir1 C17 C18 109.92(17) yes . . .
C16 C17 C18 123.9(2) yes . . .
C17 C18 C19 115.2(3) yes . . .
C18 C19 C20 114.6(3) yes . . .
Ir1 C20 C19 113.7(2) yes . . .
Ir1 C20 C21 70.30(16) yes . . .
C19 C20 C21 123.6(3) yes . . .
Ir1 C21 C20 70.75(15) yes . . .
Ir1 C21 C22 111.31(18) yes . . .
C20 C21 C22 126.5(2) yes . . .
C21 C22 C23 113.6(3) yes . . .
C16 C23 C22 114.8(2) yes . . .
N1 C4 H4 107.198 no . . .
C5 C4 H4 107.195 no . . .
C6 C4 H4 107.202 no . . .
C4 C5 H5A 109.466 no . . .
C4 C5 H5B 109.473 no . . .
C4 C5 H5C 109.467 no . . .
H5A C5 H5B 109.475 no . . .
H5A C5 H5C 109.478 no . . .
H5B C5 H5C 109.470 no . . .
C4 C6 H6A 109.479 no . . .
C4 C6 H6B 109.470 no . . .
C4 C6 H6C 109.471 no . . .
H6A C6 H6B 109.469 no . . .
H6A C6 H6C 109.475 no . . .
H6B C6 H6C 109.463 no . . .
N1 C7 H7 107.182 no . . .
C8 C7 H7 107.184 no . . .
C9 C7 H7 107.188 no . . .
C7 C8 H8A 109.468 no . . .
C7 C8 H8B 109.474 no . . .
C7 C8 H8C 109.471 no . . .
H8A C8 H8B 109.474 no . . .
H8A C8 H8C 109.467 no . . .
H8B C8 H8C 109.473 no . . .
C7 C9 H9A 109.475 no . . .
C7 C9 H9B 109.478 no . . .
C7 C9 H9C 109.473 no . . .
H9A C9 H9B 109.466 no . . .
H9A C9 H9C 109.469 no . . .
H9B C9 H9C 109.467 no . . .
N2 C10 H10 107.341 no . . .
C11 C10 H10 107.339 no . . .
C12 C10 H10 107.339 no . . .
C10 C11 H11A 109.477 no . . .
C10 C11 H11B 109.473 no . . .
C10 C11 H11C 109.472 no . . .
H11A C11 H11B 109.469 no . . .
H11A C11 H11C 109.474 no . . .
H11B C11 H11C 109.463 no . . .
C10 C12 H12A 109.475 no . . .
C10 C12 H12B 109.468 no . . .
C10 C12 H12C 109.474 no . . .
H12A C12 H12B 109.466 no . . .
H12A C12 H12C 109.472 no . . .
H12B C12 H12C 109.472 no . . .
N2 C13 H13 106.813 no . . .
C14 C13 H13 106.813 no . . .
C15 C13 H13 106.813 no . . .
C13 C14 H14A 109.473 no . . .
C13 C14 H14B 109.467 no . . .
C13 C14 H14C 109.470 no . . .
H14A C14 H14B 109.470 no . . .
H14A C14 H14C 109.469 no . . .
H14B C14 H14C 109.479 no . . .
C13 C15 H15A 109.473 no . . .
C13 C15 H15B 109.471 no . . .
C13 C15 H15C 109.468 no . . .
H15A C15 H15B 109.470 no . . .
H15A C15 H15C 109.475 no . . .
H15B C15 H15C 109.470 no . . .
Ir1 C16 H16 87.219 no . . .
C17 C16 H16 117.799 no . . .
C23 C16 H16 117.787 no . . .
Ir1 C17 H17 88.421 no . . .
C16 C17 H17 118.035 no . . .
C18 C17 H17 118.045 no . . .
C17 C18 H18A 108.475 no . . .
C17 C18 H18B 108.470 no . . .
C19 C18 H18A 108.465 no . . .
C19 C18 H18B 108.462 no . . .
H18A C18 H18B 107.492 no . . .
C18 C19 H19A 108.618 no . . .
C18 C19 H19B 108.613 no . . .
C20 C19 H19A 108.611 no . . .
C20 C19 H19B 108.614 no . . .
H19A C19 H19B 107.566 no . . .
Ir1 C20 H20 86.109 no . . .
C19 C20 H20 118.220 no . . .
C21 C20 H20 118.212 no . . .
Ir1 C21 H21 87.832 no . . .
C20 C21 H21 116.759 no . . .
C22 C21 H21 116.757 no . . .
C21 C22 H22A 108.846 no . . .
C21 C22 H22B 108.857 no . . .
C23 C22 H22A 108.852 no . . .
C23 C22 H22B 108.852 no . . .
H22A C22 H22B 107.701 no . . .
C16 C23 H23A 108.565 no . . .
C16 C23 H23B 108.559 no . . .
C22 C23 H23A 108.561 no . . .
C22 C23 H23B 108.557 no . . .
H23A C23 H23B 107.550 no . . .

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_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
Cl1 Ir1 C1 C2 -93.3(3) no . . . .
Cl1 Ir1 C1 C3 104.0(3) no . . . .
Cl1 Ir1 C16 C17 89.04(9) no . . . .
Cl1 Ir1 C16 C23 -150.61(12) no . . . .
Cl1 Ir1 C17 C16 -92.05(9) no . . . .
Cl1 Ir1 C17 C18 147.61(13) no . . . .
Cl1 Ir1 C21 C20 175.99(9) no . . . .
Cl1 Ir1 C21 C22 53.3(2) no . . . .
C1 Ir1 C17 C16 170.1(2) no . . . .
C1 Ir1 C17 C18 49.8(3) no . . . .
C17 Ir1 C1 C2 4.4(5) no . . . .
C17 Ir1 C1 C3 -158.3(2) no . . . .
C1 Ir1 C20 C19 -153.09(16) no . . . .
C1 Ir1 C20 C21 87.94(11) no . . . .
C20 Ir1 C1 C2 70.5(3) no . . . .
C20 Ir1 C1 C3 -92.2(3) no . . . .
C1 Ir1 C21 C20 -91.84(10) no . . . .
C1 Ir1 C21 C22 145.49(15) no . . . .
C21 Ir1 C1 C2 109.4(3) no . . . .
C21 Ir1 C1 C3 -53.3(3) no . . . .
C16 Ir1 C17 C16 0.00(11) no . . . .
C16 Ir1 C17 C18 -120.3(2) no . . . .
C17 Ir1 C16 C17 0.00(11) no . . . .
C17 Ir1 C16 C23 120.3(2) no . . . .
C16 Ir1 C20 C19 44.18(16) no . . . .
C16 Ir1 C20 C21 -74.79(11) no . . . .
C20 Ir1 C16 C17 -74.81(12) no . . . .
C20 Ir1 C16 C23 45.53(14) no . . . .
C16 Ir1 C21 C20 102.34(10) no . . . .
C16 Ir1 C21 C22 -20.33(13) no . . . .
C21 Ir1 C16 C17 -112.70(12) no . . . .
C21 Ir1 C16 C23 7.64(13) no . . . .
C17 Ir1 C20 C19 7.73(15) no . . . .
C17 Ir1 C20 C21 -111.24(12) no . . . .
C20 Ir1 C17 C16 102.54(12) no . . . .
C20 Ir1 C17 C18 -17.80(14) no . . . .
C17 Ir1 C21 C20 67.96(11) no . . . .
C17 Ir1 C21 C22 -54.72(15) no . . . .
C21 Ir1 C17 C16 66.43(12) no . . . .
C21 Ir1 C17 C18 -53.92(15) no . . . .
C20 Ir1 C21 C20 0.00(11) no . . . .
C20 Ir1 C21 C22 -122.7(2) no . . . .
C21 Ir1 C20 C19 119.0(2) no . . . .
C21 Ir1 C20 C21 0.00(10) no . . . .
C2 N1 C4 C5 61.7(2) no . . . .
C2 N1 C4 C6 -64.1(2) no . . . .
C4 N1 C2 C1 12.1(4) no . . . .
C4 N1 C2 C3 -169.3(3) no . . . .
C2 N1 C7 C8 -107.4(2) no . . . .
C2 N1 C7 C9 126.99(19) no . . . .
C7 N1 C2 C1 -178.5(3) no . . . .
C7 N1 C2 C3 0.2(5) no . . . .
C4 N1 C7 C8 61.9(2) no . . . .
C4 N1 C7 C9 -63.7(2) no . . . .
C7 N1 C4 C5 -107.82(19) no . . . .
C7 N1 C4 C6 126.36(18) no . . . .
C3 N2 C10 C11 -108.8(2) no . . . .
C3 N2 C10 C12 125.39(19) no . . . .
C10 N2 C3 C1 -5.2(4) no . . . .
C10 N2 C3 C2 176.2(4) no . . . .
C3 N2 C13 C14 59.9(3) no . . . .
C3 N2 C13 C15 -67.8(3) no . . . .
C13 N2 C3 C1 -178.2(2) no . . . .
C13 N2 C3 C2 3.1(6) no . . . .
C10 N2 C13 C14 -113.0(2) no . . . .
C10 N2 C13 C15 119.24(19) no . . . .
C13 N2 C10 C11 64.6(2) no . . . .
C13 N2 C10 C12 -61.3(2) no . . . .
Ir1 C1 C2 N1 10.3(7) no . . . .
Ir1 C1 C2 C3 -169.0(4) no . . . .
Ir1 C1 C3 N2 -8.3(5) no . . . .
Ir1 C1 C3 C2 171.1(3) no . . . .
C2 C1 C3 N2 -179.4(3) no . . . .
C2 C1 C3 C2 0.00(10) no . . . .
C3 C1 C2 N1 179.3(4) no . . . .
C3 C1 C2 C3 -0.00(10) no . . . .
N1 C2 C3 N2 -0.1(8) no . . . .
N1 C2 C3 C1 -179.2(5) no . . . .
C1 C2 C3 N2 179.1(5) no . . . .
C1 C2 C3 C1 -0.00(10) no . . . .
Ir1 C16 C17 Ir1 0.0 no . . . .
Ir1 C16 C17 C18 102.1(2) no . . . .
Ir1 C16 C23 C22 7.2(3) no . . . .
C17 C16 C23 C22 88.4(3) no . . . .
C23 C16 C17 Ir1 -104.0(2) no . . . .
C23 C16 C17 C18 -1.9(4) no . . . .
Ir1 C17 C18 C19 25.7(3) no . . . .
C16 C17 C18 C19 -55.1(3) no . . . .
C17 C18 C19 C20 -20.2(4) no . . . .
C18 C19 C20 Ir1 4.2(4) no . . . .
C18 C19 C20 C21 85.5(4) no . . . .
Ir1 C20 C21 Ir1 -0.0 no . . . .
Ir1 C20 C21 C22 102.7(2) no . . . .
C19 C20 C21 Ir1 -105.9(3) no . . . .
C19 C20 C21 C22 -3.2(4) no . . . .
Ir1 C21 C22 C23 30.6(3) no . . . .
C20 C21 C22 C23 -50.6(4) no . . . .
C21 C22 C23 C16 -24.7(4) no . . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
C1 C4 3.266(3) no . .
C1 C5 3.492(3) no . .
C1 C6 3.429(4) no . .
C1 C10 3.152(3) no . .
C2 C5 2.989(3) no . .
C2 C6 3.021(3) no . .
C2 C8 3.409(3) no . .
C2 C9 3.558(4) no . .
C2 C13 3.471(3) no . .
C3 C7 3.368(3) no . .
C3 C11 3.371(3) no . .
C3 C12 3.505(4) no . .
C3 C14 3.047(3) no . .
C3 C15 3.101(3) no . .
C3 C21 3.585(3) no . .
C4 C8 3.099(3) no . .
C4 C9 3.122(4) no . .
C5 C7 3.520(3) no . .
C5 C8 3.535(4) no . .
C10 C14 3.565(3) no . .
C11 C13 3.107(3) no . .
C12 C13 3.085(4) no . .
C16 C19 3.134(5) no . .
C17 C22 3.388(4) no . .
C18 C21 3.366(4) no . .
C18 C23 3.077(4) no . .
C19 C22 3.143(6) no . .
C19 C23 3.167(5) no . .
C20 C23 3.144(4) no . .
C8 C8 3.299(4) no . 3_665
C20 C20 3.493(4) no . 3_775
Ir1 H5C 3.5386 no . .
Ir1 H6A 3.0981 no . .
Ir1 H10 3.1759 no . .
Ir1 H18B 3.4576 no . .
Ir1 H22B 3.4006 no . .
Cl1 H5C 3.0356 no . .
Cl1 H16 2.7533 no . .
Cl1 H17 2.7029 no . .
N1 H5A 3.3156 no . .
N1 H5B 2.6548 no . .
N1 H5C 2.6991 no . .
N1 H6A 2.7362 no . .
N1 H6B 2.6376 no . .
N1 H6C 3.3177 no . .
N1 H8A 2.6274 no . .
N1 H8B 2.7246 no . .
N1 H8C 3.3059 no . .
N1 H9A 2.7441 no . .
N1 H9B 2.6283 no . .
N1 H9C 3.3122 no . .
N1 H14A 3.3610 no . .
N1 H15A 3.4834 no . .
N2 H7 3.5028 no . .
N2 H11A 2.6475 no . .
N2 H11B 2.6845 no . .
N2 H11C 3.3059 no . .
N2 H12A 2.7197 no . .
N2 H12B 2.6332 no . .
N2 H12C 3.3112 no . .
N2 H14A 2.6810 no . .
N2 H14B 3.3162 no . .
N2 H14C 2.6754 no . .
N2 H15A 2.6709 no . .
N2 H15B 2.6702 no . .
N2 H15C 3.3124 no . .
N2 H21 3.1500 no . .
C1 H5C 2.8723 no . .
C1 H6A 2.8209 no . .
C1 H10 2.6854 no . .
C1 H20 2.4502 no . .
C1 H21 2.3829 no . .
C2 H4 3.2176 no . .
C2 H5B 3.2331 no . .
C2 H5C 2.7448 no . .
C2 H6A 2.8161 no . .
C2 H6B 3.2314 no . .
C2 H7 2.4642 no . .
C2 H8A 3.2567 no . .
C2 H9B 3.4978 no . .
C2 H14A 3.0798 no . .
C2 H15A 3.1835 no . .
C2 H20 3.0840 no . .
C2 H21 3.4314 no . .
C3 H7 2.9853 no . .
C3 H10 2.3967 no . .
C3 H11A 3.2400 no . .
C3 H12B 3.4447 no . .
C3 H13 3.2415 no . .
C3 H14A 2.7955 no . .
C3 H14C 3.2928 no . .
C3 H15A 2.8523 no . .
C3 H15B 3.3798 no . .
C3 H20 3.4220 no . .
C3 H21 2.7907 no . .
C4 H7 3.3622 no . .
C4 H8A 3.2987 no . .
C4 H8B 2.8524 no . .
C4 H9A 2.8912 no . .
C4 H9B 3.3145 no . .
C5 H6A 2.6958 no . .
C5 H6B 3.3514 no . .
C5 H6C 2.7159 no . .
C5 H8A 3.3658 no . .
C5 H8B 3.2057 no . .
C6 H5A 2.6864 no . .
C6 H5B 3.3500 no . .
C6 H5C 2.7278 no . .
C6 H9A 3.5921 no . .
C6 H20 3.0041 no . .
C7 H4 2.5369 no . .
C7 H5B 3.3590 no . .
C7 H6B 3.5962 no . .
C7 H14A 2.9153 no . .
C7 H15A 3.0188 no . .
C8 H4 2.8572 no . .
C8 H5B 2.9827 no . .
C8 H9A 2.6851 no . .
C8 H9B 3.3473 no . .
C8 H9C 2.7190 no . .
C8 H14A 3.0108 no . .
C9 H4 2.7557 no . .
C9 H6B 3.4497 no . .
C9 H8A 3.3492 no . .
C9 H8B 2.6931 no . .
C9 H8C 2.7065 no . .
C9 H15A 3.5647 no . .
C10 H13 2.5196 no . .
C10 H14C 3.4427 no . .
C10 H15B 3.5178 no . .
C10 H21 2.9294 no . .
C11 H12A 2.7118 no . .
C11 H12B 3.3576 no . .
C11 H12C 2.7249 no . .
C11 H13 2.8256 no . .
C11 H14C 3.1022 no . .
C12 H11A 3.3583 no . .
C12 H11B 2.7364 no . .
C12 H11C 2.6976 no . .
C12 H13 2.7299 no . .
C12 H15B 3.2416 no . .
C12 H21 3.2649 no . .
C13 H7 3.2213 no . .
C13 H10 3.3632 no . .
C13 H11A 3.3695 no . .
C13 H11B 2.8193 no . .
C13 H12A 2.8268 no . .
C13 H12B 3.2906 no . .
C14 H7 3.0076 no . .
C14 H8A 3.4869 no . .
C14 H11A 3.5283 no . .
C14 H11B 3.2226 no . .
C14 H15A 2.7947 no . .
C14 H15B 3.3748 no . .
C14 H15C 2.7048 no . .
C15 H7 2.9174 no . .
C15 H12A 3.4029 no . .
C15 H12B 3.5304 no . .
C15 H14A 2.7889 no . .
C15 H14B 2.7081 no . .
C15 H14C 3.3760 no . .
C16 H18A 2.8430 no . .
C16 H18B 3.3345 no . .
C16 H19B 3.3312 no . .
C16 H22A 3.2726 no . .
C16 H22B 2.9831 no . .
C16 H21 3.3996 no . .
C17 H19A 3.2629 no . .
C17 H19B 3.0249 no . .
C17 H23A 3.2902 no . .
C17 H23B 2.6730 no . .
C17 H20 3.2986 no . .
C18 H23B 2.7543 no . .
C18 H16 3.3922 no . .
C18 H20 3.0498 no . .
C19 H6A 3.5883 no . .
C19 H22A 3.2175 no . .
C19 H23B 2.8788 no . .
C19 H17 3.2271 no . .
C19 H21 3.3937 no . .
C20 H6A 3.0150 no . .
C20 H18A 3.2622 no . .
C20 H18B 3.0218 no . .
C20 H22A 2.9379 no . .
C20 H22B 3.3795 no . .
C20 H23B 3.3028 no . .
C20 H17 3.3871 no . .
C21 H10 3.0093 no . .
C21 H12B 3.5997 no . .
C21 H19A 3.3089 no . .
C21 H19B 2.6882 no . .
C21 H23A 3.2874 no . .
C21 H23B 2.9898 no . .
C21 H16 3.2875 no . .
C22 H10 3.5307 no . .
C22 H19B 2.8477 no . .
C22 H16 3.0186 no . .
C22 H20 3.4445 no . .
C23 H18A 3.0935 no . .
C23 H19B 2.9189 no . .
C23 H17 3.3915 no . .
C23 H21 3.2400 no . .
H4 H5A 2.3389 no . .
H4 H5B 2.3385 no . .
H4 H5C 2.8491 no . .
H4 H6A 2.8447 no . .
H4 H6B 2.3588 no . .
H4 H6C 2.3108 no . .
H4 H7 3.4919 no . .
H4 H8A 3.2875 no . .
H4 H8B 2.3656 no . .
H4 H9A 2.2532 no . .
H4 H9B 3.1237 no . .
H5A H6A 2.9505 no . .
H5A H6B 3.5854 no . .
H5A H6C 2.5236 no . .
H5B H6A 3.5961 no . .
H5B H6C 3.5903 no . .
H5B H8A 2.6725 no . .
H5B H8B 2.6494 no . .
H5C H6A 2.5466 no . .
H5C H6C 3.0431 no . .
H6A H18B 3.5207 no . .
H6A H19A 3.4125 no . .
H6A H20 2.2369 no . .
H6B H9A 3.2394 no . .
H6B H9B 3.0789 no . .
H6B H20 2.9663 no . .
H7 H8A 2.3562 no . .
H7 H8B 2.8440 no . .
H7 H8C 2.3109 no . .
H7 H9A 2.8500 no . .
H7 H9B 2.3726 no . .
H7 H9C 2.3114 no . .
H7 H14A 2.2300 no . .
H7 H14B 3.3649 no . .
H7 H15A 2.1052 no . .
H7 H15C 3.2770 no . .
H8A H9A 3.5763 no . .
H8A H14A 2.5326 no . .
H8B H9A 2.5011 no . .
H8B H9B 3.5751 no . .
H8B H9C 3.0059 no . .
H8C H9A 2.9752 no . .
H8C H9C 2.5521 no . .
H8C H14A 3.1640 no . .
H9B H15A 3.3462 no . .
H10 H11A 2.3343 no . .
H10 H11B 2.8471 no . .
H10 H11C 2.3390 no . .
H10 H12A 2.8512 no . .
H10 H12B 2.3605 no . .
H10 H12C 2.3244 no . .
H10 H13 3.4769 no . .
H10 H22B 3.0393 no . .
H10 H21 2.2314 no . .
H11A H13 3.3108 no . .
H11A H14C 2.8779 no . .
H11B H12A 2.5633 no . .
H11B H12C 3.0484 no . .
H11B H13 2.3065 no . .
H11B H14C 2.6860 no . .
H11C H12A 2.9702 no . .
H11C H12B 3.5926 no . .
H11C H12C 2.5357 no . .
H12A H13 2.2080 no . .
H12A H15B 2.9600 no . .
H12B H13 3.1320 no . .
H12B H15B 2.8959 no . .
H12B H22B 3.4806 no . .
H12B H21 2.8017 no . .
H12C H13 3.5715 no . .
H12C H22B 3.3756 no . .
H12C H21 3.5521 no . .
H13 H14A 2.8441 no . .
H13 H14B 2.3513 no . .
H13 H14C 2.3133 no . .
H13 H15A 2.8471 no . .
H13 H15B 2.3135 no . .
H13 H15C 2.3590 no . .
H14A H15A 2.6838 no . .
H14A H15C 3.0375 no . .
H14B H15A 3.0515 no . .
H14B H15B 3.5773 no . .
H14B H15C 2.4995 no . .
H14C H15C 3.5787 no . .
H18A H19A 2.5310 no . .
H18A H19B 2.1349 no . .
H18A H23B 2.4986 no . .
H18A H17 2.7045 no . .
H18B H19A 2.1343 no . .
H18B H19B 2.7376 no . .
H18B H17 2.2621 no . .
H18B H20 3.2986 no . .
H19A H20 2.3117 no . .
H19B H22A 2.6487 no . .
H19B H23B 2.4296 no . .
H19B H20 2.8303 no . .
H19B H21 3.5892 no . .
H22A H23A 2.5101 no . .
H22A H23B 2.1525 no . .
H22A H21 2.6993 no . .
H22B H23A 2.1541 no . .
H22B H23B 2.7591 no . .
H22B H16 3.2236 no . .
H22B H21 2.2779 no . .
H23A H16 2.2992 no . .
H23B H16 2.8231 no . .
H23B H17 3.5839 no . .
H16 H17 2.2868 no . .
H20 H21 2.2801 no . .
Ir1 H5A 3.5697 no . 3_765
Cl1 H5A 2.9951 no . 3_765
Cl1 H6C 3.0774 no . 3_765
Cl1 H9B 3.5179 no . 4_565
Cl1 H9C 3.4573 no . 4_565
Cl1 H12A 3.1632 no . 2_645
Cl1 H13 2.7672 no . 2_645
Cl1 H15C 3.4999 no . 2_645
Cl1 H23A 3.1668 no . 2_745
Cl1 H23B 3.5167 no . 2_745
C1 H12A 3.4749 no . 2_645
C2 H12A 3.5801 no . 2_645
C3 H12A 3.5098 no . 2_645
C4 H23A 3.3408 no . 4_464
C5 H5A 3.2709 no . 3_765
C5 H5C 3.4590 no . 3_765
C5 H11B 3.3843 no . 2_645
C5 H11C 3.4922 no . 2_645
C5 H17 3.1439 no . 3_765
C6 H11B 3.4992 no . 4_564
C6 H14C 3.5814 no . 4_564
C6 H22A 3.5171 no . 3_775
C6 H23A 3.4672 no . 4_464
C8 H8A 3.0605 no . 3_665
C8 H8B 3.0667 no . 3_665
C8 H8C 3.2141 no . 3_665
C8 H11C 3.3688 no . 4_464
C8 H12C 3.5865 no . 2_645
C9 H15B 3.4970 no . 3_675
C9 H15C 3.1916 no . 3_675
C9 H22A 3.5193 no . 3_775
C9 H16 2.9245 no . 4_464
C11 H5B 3.1967 no . 2_655
C11 H8C 3.4600 no . 4_565
C11 H9C 3.5580 no . 4_565
C11 H18B 2.9270 no . 4_465
C12 H8A 3.5620 no . 2_655
C12 H11A 3.3568 no . 2_655
C12 H14A 3.4835 no . 2_655
C12 H14C 3.2031 no . 2_655
C14 H6C 3.5487 no . 4_465
C14 H12B 3.5435 no . 2_645
C14 H12C 3.2399 no . 2_645
C14 H18A 3.3334 no . 1_455
C14 H23B 3.3603 no . 1_455
C15 H9B 3.5617 no . 3_675
C15 H9C 3.1558 no . 3_675
C15 H18A 3.4700 no . 1_455
C15 H19A 3.5288 no . 3_775
C15 H19B 3.4707 no . 3_775
C15 H23B 3.3977 no . 1_455
C16 H9A 2.9893 no . 4_565
C16 H14B 2.8467 no . 1_655
C17 H5A 3.3452 no . 3_765
C17 H14B 3.0428 no . 1_655
C18 H8C 3.4439 no . 1_655
C18 H11C 3.4324 no . 4_564
C18 H14B 3.3548 no . 1_655
C18 H15B 3.5913 no . 3_775
C19 H15A 3.5258 no . 3_775
C19 H15B 3.3440 no . 3_775
C20 H20 3.2892 no . 3_775
C21 H20 3.4888 no . 3_775
C22 H6B 3.4046 no . 3_775
C22 H9B 3.4647 no . 3_775
C23 H4 3.4025 no . 4_565
C23 H9A 3.3086 no . 4_565
C23 H9B 3.5674 no . 3_775
C23 H14B 2.9166 no . 1_655
C23 H15C 3.4727 no . 1_655
H4 C23 3.4025 no . 4_464
H4 H22B 3.5936 no . 4_464
H4 H23A 2.4821 no . 4_464
H4 H16 3.4134 no . 4_464
H4 H17 3.4020 no . 3_765
H5A Ir1 3.5697 no . 3_765
H5A Cl1 2.9951 no . 3_765
H5A C5 3.2709 no . 3_765
H5A C17 3.3452 no . 3_765
H5A H5A 2.9596 no . 3_765
H5A H5C 2.7319 no . 3_765
H5A H6A 3.1032 no . 3_765
H5A H6C 3.4184 no . 3_765
H5A H18B 3.3724 no . 3_765
H5A H17 2.5260 no . 3_765
H5B C11 3.1967 no . 2_645
H5B H8C 3.3907 no . 3_665
H5B H11B 2.8934 no . 2_645
H5B H11C 2.6428 no . 2_645
H5B H12A 3.3668 no . 2_645
H5B H12C 3.2516 no . 2_645
H5B H18B 3.0597 no . 3_765
H5B H17 2.9629 no . 3_765
H5C C5 3.4590 no . 3_765
H5C H5A 2.7319 no . 3_765
H5C H5C 3.3601 no . 3_765
H5C H6C 3.1716 no . 3_765
H5C H11B 3.1455 no . 2_645
H5C H12A 3.1423 no . 2_645
H6A H5A 3.1032 no . 3_765
H6A H11B 3.3950 no . 4_564
H6B C22 3.4046 no . 3_775
H6B H14B 3.5355 no . 4_564
H6B H14C 3.2145 no . 4_564
H6B H22A 2.5532 no . 3_775
H6B H23A 3.4090 no . 4_464
H6B H16 3.4723 no . 4_464
H6C Cl1 3.0774 no . 3_765
H6C C14 3.5487 no . 4_564
H6C H5A 3.4184 no . 3_765
H6C H5C 3.1716 no . 3_765
H6C H11B 2.8317 no . 4_564
H6C H13 3.0979 no . 4_564
H6C H14B 3.3480 no . 4_564
H6C H14C 3.0926 no . 4_564
H6C H23A 3.1133 no . 4_464
H7 H18A 3.1007 no . 1_455
H8A C8 3.0605 no . 3_665
H8A C12 3.5620 no . 2_645
H8A H8A 3.1257 no . 3_665
H8A H8B 2.6920 no . 3_665
H8A H8C 2.8588 no . 3_665
H8A H11C 3.3795 no . 2_645
H8A H12C 2.6249 no . 2_645
H8B C8 3.0667 no . 3_665
H8B H8A 2.6920 no . 3_665
H8B H8B 3.1379 no . 3_665
H8B H8C 2.8654 no . 3_665
H8B H11C 3.4569 no . 4_464
H8C C8 3.2141 no . 3_665
H8C C11 3.4600 no . 4_464
H8C C18 3.4439 no . 1_455
H8C H5B 3.3907 no . 3_665
H8C H8A 2.8588 no . 3_665
H8C H8B 2.8654 no . 3_665
H8C H8C 3.4201 no . 3_665
H8C H11C 2.5171 no . 4_464
H8C H18A 3.0974 no . 1_455
H8C H18B 2.9426 no . 1_455
H9A C16 2.9893 no . 4_464
H9A C23 3.3086 no . 4_464
H9A H10 3.5907 no . 4_464
H9A H22B 3.3032 no . 4_464
H9A H23A 2.8995 no . 4_464
H9A H16 2.2199 no . 4_464
H9B Cl1 3.5179 no . 4_464
H9B C15 3.5617 no . 3_675
H9B C22 3.4647 no . 3_775
H9B C23 3.5674 no . 3_775
H9B H15B 3.5099 no . 3_675
H9B H15C 2.7630 no . 3_675
H9B H19B 3.1212 no . 3_775
H9B H22A 2.6236 no . 3_775
H9B H23B 2.8897 no . 3_775
H9B H16 2.8705 no . 4_464
H9C Cl1 3.4573 no . 4_464
H9C C11 3.5580 no . 4_464
H9C C15 3.1558 no . 3_675
H9C H10 3.5092 no . 4_464
H9C H11A 3.2043 no . 4_464
H9C H11C 3.1183 no . 4_464
H9C H15B 2.6736 no . 3_675
H9C H15C 2.7518 no . 3_675
H9C H18A 3.5719 no . 1_455
H9C H16 3.3204 no . 4_464
H10 H9A 3.5907 no . 4_565
H10 H9C 3.5092 no . 4_565
H11A C12 3.3568 no . 2_645
H11A H9C 3.2043 no . 4_565
H11A H12A 3.1546 no . 2_645
H11A H12B 2.7390 no . 2_645
H11A H15B 3.1551 no . 2_645
H11A H18B 2.8774 no . 4_465
H11A H19A 3.1955 no . 4_465
H11B C5 3.3843 no . 2_655
H11B C6 3.4992 no . 4_465
H11B H5B 2.8934 no . 2_655
H11B H5C 3.1455 no . 2_655
H11B H6A 3.3950 no . 4_465
H11B H6C 2.8317 no . 4_465
H11B H18B 2.9491 no . 4_465
H11C C5 3.4922 no . 2_655
H11C C8 3.3688 no . 4_565
H11C C18 3.4324 no . 4_465
H11C H5B 2.6428 no . 2_655
H11C H8A 3.3795 no . 2_655
H11C H8B 3.4569 no . 4_565
H11C H8C 2.5171 no . 4_565
H11C H9C 3.1183 no . 4_565
H11C H18B 2.4748 no . 4_465
H12A Cl1 3.1632 no . 2_655
H12A C1 3.4749 no . 2_655
H12A C2 3.5801 no . 2_655
H12A C3 3.5098 no . 2_655
H12A H5B 3.3668 no . 2_655
H12A H5C 3.1423 no . 2_655
H12A H11A 3.1546 no . 2_655
H12A H14C 3.5955 no . 2_655
H12B C14 3.5435 no . 2_655
H12B H11A 2.7390 no . 2_655
H12B H14A 3.4870 no . 2_655
H12B H14C 2.7577 no . 2_655
H12B H19A 2.9932 no . 3_775
H12C C8 3.5865 no . 2_655
H12C C14 3.2399 no . 2_655
H12C H5B 3.2516 no . 2_655
H12C H8A 2.6249 no . 2_655
H12C H14A 2.7541 no . 2_655
H12C H14C 2.8294 no . 2_655
H13 Cl1 2.7672 no . 2_655
H13 H6C 3.0979 no . 4_465
H13 H23B 3.5919 no . 1_455
H14A C12 3.4835 no . 2_645
H14A H12B 3.4870 no . 2_645
H14A H12C 2.7541 no . 2_645
H14A H18A 3.1415 no . 1_455
H14B C16 2.8467 no . 1_455
H14B C17 3.0428 no . 1_455
H14B C18 3.3548 no . 1_455
H14B C23 2.9166 no . 1_455
H14B H6B 3.5355 no . 4_465
H14B H6C 3.3480 no . 4_465
H14B H18A 2.7248 no . 1_455
H14B H23A 2.9610 no . 1_455
H14B H23B 2.4677 no . 1_455
H14B H16 3.2911 no . 1_455
H14B H17 3.5465 no . 1_455
H14C C6 3.5814 no . 4_465
H14C C12 3.2031 no . 2_645
H14C H6B 3.2145 no . 4_465
H14C H6C 3.0926 no . 4_465
H14C H12A 3.5955 no . 2_645
H14C H12B 2.7577 no . 2_645
H14C H12C 2.8294 no . 2_645
H15A C19 3.5258 no . 3_775
H15A H15A 3.4700 no . 3_675
H15A H15C 3.3140 no . 3_675
H15A H18A 3.3047 no . 1_455
H15A H18A 3.4771 no . 3_775
H15A H19A 3.3570 no . 3_775
H15A H19B 2.8879 no . 3_775
H15B C9 3.4970 no . 3_675
H15B C18 3.5913 no . 3_775
H15B C19 3.3440 no . 3_775
H15B H9B 3.5099 no . 3_675
H15B H9C 2.6736 no . 3_675
H15B H11A 3.1551 no . 2_655
H15B H18A 3.2375 no . 3_775
H15B H18B 3.5262 no . 3_775
H15B H19A 2.8508 no . 3_775
H15B H19B 3.1491 no . 3_775
H15C Cl1 3.4999 no . 2_655
H15C C9 3.1916 no . 3_675
H15C C23 3.4727 no . 1_455
H15C H9B 2.7630 no . 3_675
H15C H9C 2.7518 no . 3_675
H15C H15A 3.3140 no . 3_675
H15C H18A 2.8790 no . 1_455
H15C H19B 3.4276 no . 1_455
H15C H23B 2.5170 no . 1_455
H18A C14 3.3334 no . 1_655
H18A C15 3.4700 no . 1_655
H18A H7 3.1007 no . 1_655
H18A H8C 3.0974 no . 1_655
H18A H9C 3.5719 no . 1_655
H18A H14A 3.1415 no . 1_655
H18A H14B 2.7248 no . 1_655
H18A H15A 3.3047 no . 1_655
H18A H15A 3.4771 no . 3_775
H18A H15B 3.2375 no . 3_775
H18A H15C 2.8790 no . 1_655
H18B C11 2.9270 no . 4_564
H18B H5A 3.3724 no . 3_765
H18B H5B 3.0597 no . 3_765
H18B H8C 2.9426 no . 1_655
H18B H11A 2.8774 no . 4_564
H18B H11B 2.9491 no . 4_564
H18B H11C 2.4748 no . 4_564
H18B H15B 3.5262 no . 3_775
H19A C15 3.5288 no . 3_775
H19A H11A 3.1955 no . 4_564
H19A H12B 2.9932 no . 3_775
H19A H15A 3.3570 no . 3_775
H19A H15B 2.8508 no . 3_775
H19A H21 3.1578 no . 3_775
H19B C15 3.4707 no . 3_775
H19B H9B 3.1212 no . 3_775
H19B H15A 2.8879 no . 3_775
H19B H15B 3.1491 no . 3_775
H19B H15C 3.4276 no . 1_655
H22A C6 3.5171 no . 3_775
H22A C9 3.5193 no . 3_775
H22A H6B 2.5532 no . 3_775
H22A H9B 2.6236 no . 3_775
H22A H16 3.3494 no . 2_755
H22B H4 3.5936 no . 4_565
H22B H9A 3.3032 no . 4_565
H23A Cl1 3.1668 no . 2_755
H23A C4 3.3408 no . 4_565
H23A C6 3.4672 no . 4_565
H23A H4 2.4821 no . 4_565
H23A H6B 3.4090 no . 4_565
H23A H6C 3.1133 no . 4_565
H23A H9A 2.8995 no . 4_565
H23A H14B 2.9610 no . 1_655
H23B Cl1 3.5167 no . 2_755
H23B C14 3.3603 no . 1_655
H23B C15 3.3977 no . 1_655
H23B H9B 2.8897 no . 3_775
H23B H13 3.5919 no . 1_655
H23B H14B 2.4677 no . 1_655
H23B H15C 2.5170 no . 1_655
H16 C9 2.9245 no . 4_565
H16 H4 3.4134 no . 4_565
H16 H6B 3.4723 no . 4_565
H16 H9A 2.2199 no . 4_565
H16 H9B 2.8705 no . 4_565
H16 H9C 3.3204 no . 4_565
H16 H14B 3.2911 no . 1_655
H16 H22A 3.3494 no . 2_745
H17 C5 3.1439 no . 3_765
H17 H4 3.4020 no . 3_765
H17 H5A 2.5260 no . 3_765
H17 H5B 2.9629 no . 3_765
H17 H14B 3.5465 no . 1_655
H20 C20 3.2892 no . 3_775
H20 C21 3.4888 no . 3_775
H20 H20 3.3533 no . 3_775
H21 H19A 3.1578 no . 3_775

#==============================================================================

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.



#==============================================================================
#     End of CIF
#==============================================================================
_chemical_name_systematic        
'Chloro-(1,5-cyclooctadiene)-[bis(diisopropylamino)cyclopropenylidene] iridium'
_chemical_name_common            '[Ir(Cl)(cod)(BAC)]'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: dichloromethane/hexane'
####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 1012888'
_audit_update_record             
;
2014-07-08 deposited with the CCDC.
2015-01-15 downloaded from the CCDC.
;


_chemical_formula_sum            'C15 H28 Cl Cu N2'
_chemical_formula_moiety         'C15 H28 Cl Cu N2'
_chemical_formula_weight         335.40
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 +X,1/2-Y,1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   6.043(3)
_cell_length_b                   18.944(7)
_cell_length_c                   15.635(6)
_cell_angle_alpha                90.0000
_cell_angle_beta                 100.450(11)
_cell_angle_gamma                90.0000
_cell_volume                     1760.3(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5012
_cell_measurement_theta_min      1.71
_cell_measurement_theta_max      25.35
_cell_measurement_temperature    173
#------------------------------------------------------------------------------
_exptl_crystal_description       needle
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.020
_exptl_crystal_density_diffrn    1.265
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             712.00
_exptl_absorpt_coefficient_mu    1.383
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.638
_exptl_absorpt_correction_T_max  0.973

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      173
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku Mercury70'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 14.629
_diffrn_reflns_number            11039
_diffrn_reflns_av_R_equivalents  0.0688
_diffrn_reflns_theta_min         1.706
_diffrn_reflns_theta_max         25.330
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total             3196
_reflns_number_gt                2291
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0763
_refine_ls_wR_factor_ref         0.2005
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         3196
_refine_ls_number_parameters     180
_refine_ls_goodness_of_fit_ref   1.119
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0685P)²+4.7056P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.000
_refine_diff_density_max         1.840
_refine_diff_density_min         -0.560
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
Cl Cl 0.1484 0.1585
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Cu Cu 0.3201 1.2651
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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 1.13726(13) 0.42349(4) 0.33442(5) 0.0426(3) Uani 1.0 4 d . . .
Cl1 Cl 1.2513(4) 0.31878(9) 0.35578(14) 0.0652(6) Uani 1.0 4 d . . .
N1 N 0.7398(8) 0.5639(3) 0.1784(3) 0.0345(12) Uani 1.0 4 d . . .
N2 N 1.1490(8) 0.6440(3) 0.3592(4) 0.0351(12) Uani 1.0 4 d . . .
C1 C 1.0366(10) 0.5159(3) 0.3062(4) 0.0351(14) Uani 1.0 4 d . . .
C2 C 0.8980(10) 0.5595(3) 0.2482(4) 0.0337(14) Uani 1.0 4 d . . .
C3 C 1.0501(11) 0.5890(4) 0.3157(4) 0.0376(14) Uani 1.0 4 d . . .
C4 C 0.6536(11) 0.4966(4) 0.1346(5) 0.0433(16) Uani 1.0 4 d . . .
C5 C 0.5331(12) 0.4523(4) 0.1943(5) 0.0499(17) Uani 1.0 4 d . . .
C6 C 0.8416(12) 0.4560(4) 0.1033(5) 0.0482(17) Uani 1.0 4 d . . .
C7 C 0.6480(11) 0.6317(4) 0.1404(4) 0.0427(16) Uani 1.0 4 d . . .
C8 C 0.3933(12) 0.6358(4) 0.1364(5) 0.0516(18) Uani 1.0 4 d . . .
C9 C 0.7139(13) 0.6432(4) 0.0519(5) 0.0522(18) Uani 1.0 4 d . . .
C10 C 1.0809(12) 0.7173(4) 0.3336(5) 0.0479(18) Uani 1.0 4 d . . .
C11 C 0.9633(13) 0.7516(4) 0.4013(6) 0.065(3) Uani 1.0 4 d . . .
C12 C 1.2776(13) 0.7613(4) 0.3166(5) 0.058(2) Uani 1.0 4 d . . .
C13 C 1.3198(11) 0.6311(4) 0.4378(4) 0.0432(16) Uani 1.0 4 d . . .
C14 C 1.2225(13) 0.5920(4) 0.5076(5) 0.0543(19) Uani 1.0 4 d . . .
C15 C 1.5230(11) 0.5909(4) 0.4131(5) 0.0516(18) Uani 1.0 4 d . . .
H4 H 0.5399 0.5093 0.0821 0.0520 Uiso 1.0 4 calc R . .
H5A H 0.6375 0.4419 0.2485 0.0599 Uiso 1.0 4 calc R . .
H5B H 0.4806 0.4080 0.1651 0.0599 Uiso 1.0 4 calc R . .
H5C H 0.4040 0.4787 0.2076 0.0599 Uiso 1.0 4 calc R . .
H6A H 0.9503 0.4395 0.1536 0.0578 Uiso 1.0 4 calc R . .
H6B H 0.9175 0.4870 0.0676 0.0578 Uiso 1.0 4 calc R . .
H6C H 0.7778 0.4153 0.0686 0.0578 Uiso 1.0 4 calc R . .
H7 H 0.7186 0.6703 0.1798 0.0513 Uiso 1.0 4 calc R . .
H8A H 0.3183 0.6005 0.0953 0.0620 Uiso 1.0 4 calc R . .
H8B H 0.3396 0.6830 0.1172 0.0620 Uiso 1.0 4 calc R . .
H8C H 0.3588 0.6266 0.1943 0.0620 Uiso 1.0 4 calc R . .
H9A H 0.6530 0.6049 0.0126 0.0627 Uiso 1.0 4 calc R . .
H9B H 0.8783 0.6439 0.0585 0.0627 Uiso 1.0 4 calc R . .
H9C H 0.6529 0.6884 0.0277 0.0627 Uiso 1.0 4 calc R . .
H10 H 0.9694 0.7148 0.2779 0.0574 Uiso 1.0 4 calc R . .
H11A H 1.0700 0.7564 0.4562 0.0780 Uiso 1.0 4 calc R . .
H11B H 0.8366 0.7220 0.4105 0.0780 Uiso 1.0 4 calc R . .
H11C H 0.9076 0.7983 0.3809 0.0780 Uiso 1.0 4 calc R . .
H12A H 1.3490 0.7378 0.2727 0.0698 Uiso 1.0 4 calc R . .
H12B H 1.3874 0.7664 0.3706 0.0698 Uiso 1.0 4 calc R . .
H12C H 1.2238 0.8080 0.2953 0.0698 Uiso 1.0 4 calc R . .
H13 H 1.3751 0.6780 0.4622 0.0519 Uiso 1.0 4 calc R . .
H14A H 1.1716 0.5451 0.4861 0.0652 Uiso 1.0 4 calc R . .
H14B H 1.0947 0.6186 0.5217 0.0652 Uiso 1.0 4 calc R . .
H14C H 1.3384 0.5871 0.5599 0.0652 Uiso 1.0 4 calc R . .
H15A H 1.5757 0.6158 0.3656 0.0619 Uiso 1.0 4 calc R . .
H15B H 1.4767 0.5429 0.3943 0.0619 Uiso 1.0 4 calc R . .
H15C H 1.6449 0.5886 0.4637 0.0619 Uiso 1.0 4 calc R . .



#==============================================================================
_computing_data_collection       
'CrystalClear-SM Expert 2.0 rc13 (Rigaku, 2009)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 rc13'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 rc13'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_molecular_graphics    'CrystalStructure 4.0'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Cu1 Cl1 2.107(2) yes . .
Cu1 C1 1.880(6) yes . .
N1 C2 1.317(7) yes . .
N1 C4 1.496(8) yes . .
N1 C7 1.479(8) yes . .
N2 C3 1.325(8) yes . .
N2 C10 1.484(8) yes . .
N2 C13 1.475(8) yes . .
C1 C2 1.389(8) yes . .
C1 C3 1.394(9) yes . .
C2 C3 1.386(8) yes . .
C4 C5 1.535(11) yes . .
C4 C6 1.524(11) yes . .
C7 C8 1.532(10) yes . .
C7 C9 1.524(10) yes . .
C10 C11 1.523(12) yes . .
C10 C12 1.514(11) yes . .
C13 C14 1.522(11) yes . .
C13 C15 1.553(10) yes . .
C4 H4 1.000 no . .
C5 H5A 0.980 no . .
C5 H5B 0.980 no . .
C5 H5C 0.980 no . .
C6 H6A 0.980 no . .
C6 H6B 0.980 no . .
C6 H6C 0.980 no . .
C7 H7 1.000 no . .
C8 H8A 0.980 no . .
C8 H8B 0.980 no . .
C8 H8C 0.980 no . .
C9 H9A 0.980 no . .
C9 H9B 0.980 no . .
C9 H9C 0.980 no . .
C10 H10 1.000 no . .
C11 H11A 0.980 no . .
C11 H11B 0.980 no . .
C11 H11C 0.980 no . .
C12 H12A 0.980 no . .
C12 H12B 0.980 no . .
C12 H12C 0.980 no . .
C13 H13 1.000 no . .
C14 H14A 0.980 no . .
C14 H14B 0.980 no . .
C14 H14C 0.980 no . .
C15 H15A 0.980 no . .
C15 H15B 0.980 no . .
C15 H15C 0.980 no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
Cl1 Cu1 C1 175.6(2) yes . . .
C2 N1 C4 117.7(5) yes . . .
C2 N1 C7 123.4(5) yes . . .
C4 N1 C7 118.9(5) yes . . .
C3 N2 C10 121.3(5) yes . . .
C3 N2 C13 118.7(5) yes . . .
C10 N2 C13 119.9(5) yes . . .
Cu1 C1 C2 146.9(5) yes . . .
Cu1 C1 C3 152.9(5) yes . . .
C2 C1 C3 59.7(4) yes . . .
N1 C2 C1 147.2(6) yes . . .
N1 C2 C3 152.5(6) yes . . .
C1 C2 C3 60.3(5) yes . . .
N2 C3 C1 147.9(6) yes . . .
N2 C3 C2 152.1(6) yes . . .
C1 C3 C2 59.9(5) yes . . .
N1 C4 C5 110.6(6) yes . . .
N1 C4 C6 111.1(6) yes . . .
C5 C4 C6 112.5(6) yes . . .
N1 C7 C8 111.2(6) yes . . .
N1 C7 C9 110.4(6) yes . . .
C8 C7 C9 112.5(6) yes . . .
N2 C10 C11 110.7(6) yes . . .
N2 C10 C12 112.0(6) yes . . .
C11 C10 C12 111.6(6) yes . . .
N2 C13 C14 112.1(6) yes . . .
N2 C13 C15 109.8(6) yes . . .
C14 C13 C15 111.5(6) yes . . .
N1 C4 H4 107.454 no . . .
C5 C4 H4 107.454 no . . .
C6 C4 H4 107.454 no . . .
C4 C5 H5A 109.475 no . . .
C4 C5 H5B 109.478 no . . .
C4 C5 H5C 109.470 no . . .
H5A C5 H5B 109.470 no . . .
H5A C5 H5C 109.461 no . . .
H5B C5 H5C 109.473 no . . .
C4 C6 H6A 109.470 no . . .
C4 C6 H6B 109.473 no . . .
C4 C6 H6C 109.470 no . . .
H6A C6 H6B 109.473 no . . .
H6A C6 H6C 109.460 no . . .
H6B C6 H6C 109.480 no . . .
N1 C7 H7 107.528 no . . .
C8 C7 H7 107.528 no . . .
C9 C7 H7 107.524 no . . .
C7 C8 H8A 109.473 no . . .
C7 C8 H8B 109.464 no . . .
C7 C8 H8C 109.477 no . . .
H8A C8 H8B 109.461 no . . .
H8A C8 H8C 109.486 no . . .
H8B C8 H8C 109.466 no . . .
C7 C9 H9A 109.467 no . . .
C7 C9 H9B 109.474 no . . .
C7 C9 H9C 109.478 no . . .
H9A C9 H9B 109.474 no . . .
H9A C9 H9C 109.463 no . . .
H9B C9 H9C 109.471 no . . .
N2 C10 H10 107.455 no . . .
C11 C10 H10 107.443 no . . .
C12 C10 H10 107.448 no . . .
C10 C11 H11A 109.476 no . . .
C10 C11 H11B 109.474 no . . .
C10 C11 H11C 109.474 no . . .
H11A C11 H11B 109.470 no . . .
H11A C11 H11C 109.468 no . . .
H11B C11 H11C 109.465 no . . .
C10 C12 H12A 109.458 no . . .
C10 C12 H12B 109.477 no . . .
C10 C12 H12C 109.472 no . . .
H12A C12 H12B 109.472 no . . .
H12A C12 H12C 109.473 no . . .
H12B C12 H12C 109.476 no . . .
N2 C13 H13 107.782 no . . .
C14 C13 H13 107.766 no . . .
C15 C13 H13 107.778 no . . .
C13 C14 H14A 109.472 no . . .
C13 C14 H14B 109.479 no . . .
C13 C14 H14C 109.475 no . . .
H14A C14 H14B 109.471 no . . .
H14A C14 H14C 109.465 no . . .
H14B C14 H14C 109.465 no . . .
C13 C15 H15A 109.465 no . . .
C13 C15 H15B 109.473 no . . .
C13 C15 H15C 109.469 no . . .
H15A C15 H15B 109.475 no . . .
H15A C15 H15C 109.474 no . . .
H15B C15 H15C 109.471 no . . .

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_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
C2 N1 C4 C5 65.0(7) no . . . .
C2 N1 C4 C6 -60.7(7) no . . . .
C4 N1 C2 C1 -0.1(14) no . . . .
C4 N1 C2 C3 177.6(10) no . . . .
C2 N1 C7 C8 -121.9(6) no . . . .
C2 N1 C7 C9 112.6(6) no . . . .
C7 N1 C2 C1 -178.7(8) no . . . .
C7 N1 C2 C3 -1.0(16) no . . . .
C4 N1 C7 C8 59.6(7) no . . . .
C4 N1 C7 C9 -66.0(7) no . . . .
C7 N1 C4 C5 -116.3(6) no . . . .
C7 N1 C4 C6 117.9(6) no . . . .
C3 N2 C10 C11 110.8(6) no . . . .
C3 N2 C10 C12 -124.0(6) no . . . .
C10 N2 C3 C1 179.2(9) no . . . .
C10 N2 C3 C2 2.8(17) no . . . .
C3 N2 C13 C14 -61.2(8) no . . . .
C3 N2 C13 C15 63.2(7) no . . . .
C13 N2 C3 C1 -4.8(14) no . . . .
C13 N2 C3 C2 178.8(11) no . . . .
C10 N2 C13 C14 114.8(6) no . . . .
C10 N2 C13 C15 -120.7(6) no . . . .
C13 N2 C10 C11 -65.1(7) no . . . .
C13 N2 C10 C12 60.1(8) no . . . .
Cu1 C1 C2 N1 5.8(18) no . . . .
Cu1 C1 C2 C3 -173.0(10) no . . . .
Cu1 C1 C3 N2 -6(2) no . . . .
Cu1 C1 C3 C2 171.6(12) no . . . .
C2 C1 C3 N2 -178.1(13) no . . . .
C2 C1 C3 C2 0.0(3) no . . . .
C3 C1 C2 N1 178.8(12) no . . . .
C3 C1 C2 C3 0.0(4) no . . . .
N1 C2 C3 N2 -1(3) no . . . .
N1 C2 C3 C1 -178.6(14) no . . . .
C1 C2 C3 N2 177.8(14) no . . . .
C1 C2 C3 C1 0.0(3) no . . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
C1 C4 3.231(9) no . .
C1 C5 3.441(9) no . .
C1 C6 3.375(9) no . .
C1 C13 3.263(9) no . .
C1 C14 3.459(9) no . .
C1 C15 3.416(9) no . .
C2 C5 3.004(9) no . .
C2 C6 2.968(9) no . .
C2 C8 3.538(9) no . .
C2 C9 3.455(9) no . .
C2 C10 3.378(9) no . .
C3 C7 3.413(9) no . .
C3 C11 3.436(10) no . .
C3 C12 3.539(10) no . .
C3 C14 2.993(9) no . .
C3 C15 2.985(9) no . .
C4 C8 3.074(10) no . .
C4 C9 3.114(10) no . .
C5 C7 3.600(10) no . .
C10 C14 3.595(10) no . .
C11 C13 3.120(10) no . .
C12 C13 3.093(10) no . .
Cu1 C5 3.566(8) no . 1_655
Cu1 C14 3.587(8) no . 3_766
Cl1 C7 3.595(7) no . 2_745
C5 Cu1 3.566(8) no . 1_455
C7 Cl1 3.595(7) no . 2_755
C14 Cu1 3.587(8) no . 3_766
Cu1 H5A 3.0943 no . .
Cu1 H6A 2.8640 no . .
Cu1 H14A 3.2850 no . .
Cu1 H15B 3.0830 no . .
N1 H5A 2.6790 no . .
N1 H5B 3.3322 no . .
N1 H5C 2.6963 no . .
N1 H6A 2.7390 no . .
N1 H6B 2.6363 no . .
N1 H6C 3.3266 no . .
N1 H8A 2.7306 no . .
N1 H8B 3.3195 no . .
N1 H8C 2.6420 no . .
N1 H9A 2.6649 no . .
N1 H9B 2.6601 no . .
N1 H9C 3.3067 no . .
N1 H10 3.4261 no . .
N2 H7 3.4978 no . .
N2 H11A 2.7081 no . .
N2 H11B 2.6351 no . .
N2 H11C 3.3124 no . .
N2 H12A 2.6534 no . .
N2 H12B 2.7191 no . .
N2 H12C 3.3196 no . .
N2 H14A 2.7147 no . .
N2 H14B 2.6641 no . .
N2 H14C 3.3192 no . .
N2 H15A 2.6173 no . .
N2 H15B 2.7373 no . .
N2 H15C 3.3135 no . .
C1 H5A 2.7943 no . .
C1 H6A 2.7587 no . .
C1 H14A 2.8367 no . .
C1 H15B 2.8113 no . .
C2 H4 3.2079 no . .
C2 H5A 2.7283 no . .
C2 H5C 3.3120 no . .
C2 H6A 2.7605 no . .
C2 H6B 3.1608 no . .
C2 H7 2.5117 no . .
C2 H8C 3.4567 no . .
C2 H9B 3.3524 no . .
C2 H10 2.9987 no . .
C3 H7 3.0584 no . .
C3 H10 2.4814 no . .
C3 H11B 3.3016 no . .
C3 H12A 3.4779 no . .
C3 H13 3.2108 no . .
C3 H14A 2.7611 no . .
C3 H14B 3.2321 no . .
C3 H15A 3.1706 no . .
C3 H15B 2.7874 no . .
C4 H7 3.3740 no . .
C4 H8A 2.8125 no . .
C4 H8C 3.2731 no . .
C4 H9A 2.8009 no . .
C4 H9B 3.4106 no . .
C5 H6A 2.7216 no . .
C5 H6B 3.3806 no . .
C5 H6C 2.7569 no . .
C5 H8A 3.3526 no . .
C5 H8C 3.4655 no . .
C6 H5A 2.7861 no . .
C6 H5B 2.6992 no . .
C6 H5C 3.3769 no . .
C6 H9A 3.2679 no . .
C7 H4 2.5331 no . .
C7 H5C 3.4984 no . .
C7 H6B 3.4836 no . .
C7 H10 3.0595 no . .
C8 H4 2.7427 no . .
C8 H5C 3.1740 no . .
C8 H9A 2.7679 no . .
C8 H9B 3.3759 no . .
C8 H9C 2.7035 no . .
C9 H4 2.8187 no . .
C9 H6B 3.1975 no . .
C9 H8A 2.7238 no . .
C9 H8B 2.7503 no . .
C9 H8C 3.3753 no . .
C10 H7 3.0757 no . .
C10 H13 2.5426 no . .
C10 H14B 3.4731 no . .
C10 H15A 3.5146 no . .
C11 H12A 3.3535 no . .
C11 H12B 2.7066 no . .
C11 H12C 2.7049 no . .
C11 H13 2.8610 no . .
C11 H14B 3.1577 no . .
C12 H11A 2.7107 no . .
C12 H11B 3.3517 no . .
C12 H11C 2.7052 no . .
C12 H13 2.7451 no . .
C12 H15A 3.3061 no . .
C13 H10 3.3657 no . .
C13 H11A 2.8564 no . .
C13 H11B 3.3503 no . .
C13 H12A 3.3094 no . .
C13 H12B 2.8287 no . .
C14 H11A 3.3054 no . .
C14 H11B 3.5389 no . .
C14 H15A 3.3773 no . .
C14 H15B 2.7109 no . .
C14 H15C 2.7619 no . .
C15 H12A 3.5827 no . .
C15 H12B 3.4603 no . .
C15 H14A 2.7284 no . .
C15 H14B 3.3840 no . .
C15 H14C 2.7294 no . .
H4 H5A 2.8624 no . .
H4 H5B 2.3806 no . .
H4 H5C 2.3334 no . .
H4 H6A 2.8543 no . .
H4 H6B 2.3720 no . .
H4 H6C 2.3227 no . .
H4 H7 3.4929 no . .
H4 H8A 2.2181 no . .
H4 H8B 3.5827 no . .
H4 H8C 3.1469 no . .
H4 H9A 2.2791 no . .
H4 H9B 3.3303 no . .
H4 H9C 3.5927 no . .
H5A H6A 2.6066 no . .
H5A H6C 3.1225 no . .
H5B H6A 2.9381 no . .
H5B H6C 2.5511 no . .
H5C H8A 2.8890 no . .
H5C H8C 2.8184 no . .
H6B H9A 2.7894 no . .
H6B H9B 2.9827 no . .
H7 H8A 2.8609 no . .
H7 H8B 2.3344 no . .
H7 H8C 2.3758 no . .
H7 H9A 2.8551 no . .
H7 H9B 2.3326 no . .
H7 H9C 2.3628 no . .
H7 H10 2.1263 no . .
H8A H9A 2.5922 no . .
H8A H9C 2.9579 no . .
H8B H9A 3.0949 no . .
H8B H9C 2.5513 no . .
H10 H11A 2.8543 no . .
H10 H11B 2.3579 no . .
H10 H11C 2.3345 no . .
H10 H12A 2.3508 no . .
H10 H12B 2.8473 no . .
H10 H12C 2.3243 no . .
H10 H13 3.4977 no . .
H11A H12A 3.5996 no . .
H11A H12B 2.5378 no . .
H11A H12C 2.9998 no . .
H11A H13 2.3574 no . .
H11A H14B 2.7976 no . .
H11B H12B 3.5959 no . .
H11B H12C 3.5918 no . .
H11B H13 3.3149 no . .
H11B H14B 2.8824 no . .
H11C H12A 3.5948 no . .
H11C H12B 2.9942 no . .
H11C H12C 2.5300 no . .
H12A H13 3.1492 no . .
H12A H15A 2.9346 no . .
H12B H13 2.2140 no . .
H12B H15A 3.0787 no . .
H12C H13 3.5841 no . .
H13 H14A 2.8559 no . .
H13 H14B 2.3603 no . .
H13 H14C 2.3379 no . .
H13 H15A 2.4087 no . .
H13 H15B 2.8783 no . .
H13 H15C 2.3477 no . .
H14A H15B 2.5337 no . .
H14A H15C 3.0572 no . .
H14C H15B 2.9818 no . .
H14C H15C 2.5895 no . .
Cu1 H5A 3.5411 no . 1_655
Cu1 H5C 2.9638 no . 1_655
Cu1 H12C 3.4724 no . 2_745
Cu1 H14B 2.9681 no . 3_766
Cu1 H14C 3.5716 no . 3_766
Cu1 H14C 3.3036 no . 3_866
Cu1 H15C 3.1998 no . 3_866
Cl1 H7 2.8793 no . 2_745
Cl1 H8B 3.5388 no . 2_745
Cl1 H9C 3.0613 no . 2_745
Cl1 H10 3.0032 no . 2_745
Cl1 H12C 3.3776 no . 2_745
Cl1 H13 3.2970 no . 3_866
Cl1 H14B 3.3024 no . 3_766
Cl1 H14C 3.1426 no . 3_866
Cl1 H15C 3.2857 no . 3_866
N1 H15A 3.4019 no . 1_455
N2 H8C 3.0898 no . 1_655
N2 H15A 3.5253 no . 1_455
C1 H5C 3.0079 no . 1_655
C1 H8C 3.5339 no . 1_655
C2 H5C 3.5770 no . 1_655
C2 H8C 3.3066 no . 1_655
C2 H15A 3.0985 no . 1_455
C3 H8C 2.9785 no . 1_655
C3 H15A 3.1464 no . 1_455
C4 H4 3.3795 no . 3_665
C4 H9A 3.2974 no . 3_665
C5 H6A 3.4717 no . 1_455
C5 H9A 3.4033 no . 3_665
C5 H12C 3.0935 no . 2_745
C6 H4 3.4241 no . 3_665
C6 H5C 3.5193 no . 1_655
C6 H6B 3.4404 no . 3_765
C6 H8A 3.2605 no . 3_665
C6 H9A 3.4028 no . 3_665
C6 H11C 3.3380 no . 2_745
C6 H12C 3.2793 no . 2_745
C7 H12A 3.5978 no . 1_455
C8 H6C 3.3286 no . 3_665
C8 H9B 3.1333 no . 1_455
C8 H12A 2.9246 no . 1_455
C8 H15A 3.5727 no . 1_455
C9 H5B 3.5204 no . 3_665
C9 H6C 3.4030 no . 3_665
C9 H11A 3.4129 no . 4_564
C9 H11B 3.5430 no . 4_564
C9 H11C 3.2988 no . 4_564
C9 H12B 3.5821 no . 4_464
C10 H8C 3.4423 no . 1_655
C11 H6C 3.4678 no . 2_755
C11 H9B 3.2684 no . 4_565
C11 H9C 3.1722 no . 4_565
C11 H12B 3.4375 no . 1_455
C11 H15A 3.4558 no . 1_455
C12 H5B 3.1290 no . 2_755
C12 H6C 3.4743 no . 2_755
C12 H8B 3.5329 no . 1_655
C12 H8C 3.2785 no . 1_655
C12 H11B 3.5101 no . 1_655
C14 H14A 3.5370 no . 3_766
C14 H15B 3.3438 no . 3_866
C14 H15C 3.4333 no . 1_455
C14 H15C 3.5236 no . 3_866
C15 H8C 3.4514 no . 1_655
C15 H11B 3.1289 no . 1_655
C15 H14A 3.3863 no . 3_866
C15 H14C 3.4821 no . 3_866
H4 C4 3.3795 no . 3_665
H4 C6 3.4241 no . 3_665
H4 H4 2.5493 no . 3_665
H4 H6B 3.2824 no . 3_665
H4 H6C 3.1039 no . 3_665
H4 H9A 2.7571 no . 3_665
H5A Cu1 3.5411 no . 1_455
H5A H12C 2.7948 no . 2_745
H5A H14C 3.0231 no . 3_766
H5A H15B 3.2571 no . 1_455
H5B C9 3.5204 no . 3_665
H5B C12 3.1290 no . 2_745
H5B H6A 3.2325 no . 1_455
H5B H9A 2.7600 no . 3_665
H5B H9C 3.4922 no . 3_665
H5B H11C 3.1191 no . 2_645
H5B H12A 3.4689 no . 2_745
H5B H12B 2.8817 no . 2_745
H5B H12C 2.6001 no . 2_745
H5C Cu1 2.9638 no . 1_455
H5C C1 3.0079 no . 1_455
H5C C2 3.5770 no . 1_455
H5C C6 3.5193 no . 1_455
H5C H6A 2.8180 no . 1_455
H5C H6B 3.3356 no . 1_455
H5C H15B 3.1188 no . 1_455
H6A C5 3.4717 no . 1_655
H6A H5B 3.2325 no . 1_655
H6A H5C 2.8180 no . 1_655
H6A H11C 2.8894 no . 2_745
H6A H12C 2.8731 no . 2_745
H6B C6 3.4404 no . 3_765
H6B H4 3.2824 no . 3_665
H6B H5C 3.3356 no . 1_655
H6B H6B 2.5433 no . 3_765
H6B H6C 3.5736 no . 3_765
H6B H8A 3.2096 no . 1_655
H6B H8A 3.1539 no . 3_665
H6B H9A 3.5377 no . 3_765
H6B H9B 3.5265 no . 3_765
H6C C8 3.3286 no . 3_665
H6C C9 3.4030 no . 3_665
H6C C11 3.4678 no . 2_745
H6C C12 3.4743 no . 2_745
H6C H4 3.1039 no . 3_665
H6C H6B 3.5736 no . 3_765
H6C H8A 2.5401 no . 3_665
H6C H8B 3.4147 no . 3_665
H6C H9A 2.7086 no . 3_665
H6C H9B 3.3197 no . 3_765
H6C H9C 3.3882 no . 3_665
H6C H11A 3.1919 no . 2_745
H6C H11C 2.9335 no . 2_745
H6C H12B 3.1940 no . 2_745
H6C H12C 2.9441 no . 2_745
H7 Cl1 2.8793 no . 2_755
H7 H12A 3.1491 no . 1_455
H7 H15A 3.3416 no . 1_455
H8A C6 3.2605 no . 3_665
H8A H6B 3.2096 no . 1_455
H8A H6B 3.1539 no . 3_665
H8A H6C 2.5401 no . 3_665
H8A H9B 2.7426 no . 1_455
H8B Cl1 3.5388 no . 2_755
H8B C12 3.5329 no . 1_455
H8B H6C 3.4147 no . 3_665
H8B H9B 2.8699 no . 1_455
H8B H11A 2.9687 no . 4_464
H8B H12A 2.6356 no . 1_455
H8C N2 3.0898 no . 1_455
H8C C1 3.5339 no . 1_455
H8C C2 3.3066 no . 1_455
H8C C3 2.9785 no . 1_455
H8C C10 3.4423 no . 1_455
H8C C12 3.2785 no . 1_455
H8C C15 3.4514 no . 1_455
H8C H9B 3.2881 no . 1_455
H8C H10 3.3408 no . 1_455
H8C H12A 2.4447 no . 1_455
H8C H15A 2.7677 no . 1_455
H8C H15B 3.4626 no . 1_455
H9A C4 3.2974 no . 3_665
H9A C5 3.4033 no . 3_665
H9A C6 3.4028 no . 3_665
H9A H4 2.7571 no . 3_665
H9A H5B 2.7600 no . 3_665
H9A H6B 3.5377 no . 3_765
H9A H6C 2.7086 no . 3_665
H9A H11C 3.3349 no . 4_564
H9A H12B 3.4870 no . 4_464
H9B C8 3.1333 no . 1_655
H9B C11 3.2684 no . 4_564
H9B H6B 3.5265 no . 3_765
H9B H6C 3.3197 no . 3_765
H9B H8A 2.7426 no . 1_655
H9B H8B 2.8699 no . 1_655
H9B H8C 3.2881 no . 1_655
H9B H11A 2.8525 no . 4_564
H9B H11B 3.4155 no . 4_564
H9B H11C 3.0200 no . 4_564
H9C Cl1 3.0613 no . 2_755
H9C C11 3.1722 no . 4_564
H9C H5B 3.4922 no . 3_665
H9C H6C 3.3882 no . 3_665
H9C H11A 3.1173 no . 4_564
H9C H11B 2.8660 no . 4_564
H9C H11C 2.9979 no . 4_564
H9C H12B 2.8129 no . 4_464
H9C H13 3.1073 no . 4_464
H10 Cl1 3.0032 no . 2_755
H10 H8C 3.3408 no . 1_655
H10 H15A 3.4991 no . 1_455
H11A C9 3.4129 no . 4_565
H11A H6C 3.1919 no . 2_755
H11A H8B 2.9687 no . 4_665
H11A H9B 2.8525 no . 4_565
H11A H9C 3.1173 no . 4_565
H11B C9 3.5430 no . 4_565
H11B C12 3.5101 no . 1_455
H11B C15 3.1289 no . 1_455
H11B H9B 3.4155 no . 4_565
H11B H9C 2.8660 no . 4_565
H11B H12A 3.3332 no . 1_455
H11B H12B 2.8021 no . 1_455
H11B H13 3.1534 no . 1_455
H11B H15A 2.5742 no . 1_455
H11B H15C 2.9616 no . 1_455
H11C C6 3.3380 no . 2_755
H11C C9 3.2988 no . 4_565
H11C H5B 3.1191 no . 2_655
H11C H6A 2.8894 no . 2_755
H11C H6C 2.9335 no . 2_755
H11C H9A 3.3349 no . 4_565
H11C H9B 3.0200 no . 4_565
H11C H9C 2.9979 no . 4_565
H11C H12B 3.1771 no . 1_455
H12A C7 3.5978 no . 1_655
H12A C8 2.9246 no . 1_655
H12A H5B 3.4689 no . 2_755
H12A H7 3.1491 no . 1_655
H12A H8B 2.6356 no . 1_655
H12A H8C 2.4447 no . 1_655
H12A H11B 3.3332 no . 1_655
H12B C9 3.5821 no . 4_665
H12B C11 3.4375 no . 1_655
H12B H5B 2.8817 no . 2_755
H12B H6C 3.1940 no . 2_755
H12B H9A 3.4870 no . 4_665
H12B H9C 2.8129 no . 4_665
H12B H11B 2.8021 no . 1_655
H12B H11C 3.1771 no . 1_655
H12C Cu1 3.4724 no . 2_755
H12C Cl1 3.3776 no . 2_755
H12C C5 3.0935 no . 2_755
H12C C6 3.2793 no . 2_755
H12C H5A 2.7948 no . 2_755
H12C H5B 2.6001 no . 2_755
H12C H6A 2.8731 no . 2_755
H12C H6C 2.9441 no . 2_755
H13 Cl1 3.2970 no . 3_866
H13 H9C 3.1073 no . 4_665
H13 H11B 3.1534 no . 1_655
H14A C14 3.5370 no . 3_766
H14A C15 3.3863 no . 3_866
H14A H14A 2.7813 no . 3_766
H14A H14B 3.4858 no . 3_766
H14A H15B 3.0581 no . 3_866
H14A H15C 3.2450 no . 1_455
H14A H15C 2.8175 no . 3_866
H14B Cu1 2.9681 no . 3_766
H14B Cl1 3.3024 no . 3_766
H14B H14A 3.4858 no . 3_766
H14B H15C 2.7642 no . 1_455
H14C Cu1 3.5716 no . 3_766
H14C Cu1 3.3036 no . 3_866
H14C Cl1 3.1426 no . 3_866
H14C C15 3.4821 no . 3_866
H14C H5A 3.0231 no . 3_766
H14C H15B 2.7464 no . 3_866
H14C H15C 3.3530 no . 3_866
H15A N1 3.4019 no . 1_655
H15A N2 3.5253 no . 1_655
H15A C2 3.0985 no . 1_655
H15A C3 3.1464 no . 1_655
H15A C8 3.5727 no . 1_655
H15A C11 3.4558 no . 1_655
H15A H7 3.3416 no . 1_655
H15A H8C 2.7677 no . 1_655
H15A H10 3.4991 no . 1_655
H15A H11B 2.5742 no . 1_655
H15B C14 3.3438 no . 3_866
H15B H5A 3.2571 no . 1_655
H15B H5C 3.1188 no . 1_655
H15B H8C 3.4626 no . 1_655
H15B H14A 3.0581 no . 3_866
H15B H14C 2.7464 no . 3_866
H15B H15C 3.5023 no . 3_866
H15C Cu1 3.1998 no . 3_866
H15C Cl1 3.2857 no . 3_866
H15C C14 3.4333 no . 1_655
H15C C14 3.5236 no . 3_866
H15C H11B 2.9616 no . 1_655
H15C H14A 3.2450 no . 1_655
H15C H14A 2.8175 no . 3_866
H15C H14B 2.7642 no . 1_655
H15C H14C 3.3530 no . 3_866
H15C H15B 3.5023 no . 3_866

#==============================================================================

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.

#==============================================================================
#     End of CIF
#==============================================================================
_chemical_name_systematic        
'bis(diisopropylamino)cyclopropenylidene copper chloride '
_chemical_name_common            '[Cu(Cl)(BAC)]'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: THF/Hexane'
####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 1012889'
_audit_update_record             
;
2014-07-08 deposited with the CCDC.
2015-01-15 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C30.5 H57 Cl5 N4 Pd2'
_chemical_formula_moiety         'C30 H56 Cl4 N4 Pd2, 0.5(C H2 Cl2)'
_chemical_formula_weight         869.88
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -X,-Y,-Z
#------------------------------------------------------------------------------
_cell_length_a                   8.6743(10)
_cell_length_b                   15.1390(18)
_cell_length_c                   15.947(2)
_cell_angle_alpha                86.794(7)
_cell_angle_beta                 85.946(7)
_cell_angle_gamma                80.765(6)
_cell_volume                     2059.8(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5017
_cell_measurement_theta_min      1.36
_cell_measurement_theta_max      25.35
_cell_measurement_temperature    173
#------------------------------------------------------------------------------
_exptl_crystal_description       platelet
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.020
_exptl_crystal_density_diffrn    1.402
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             890.00
_exptl_absorpt_coefficient_mu    1.221
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.755
_exptl_absorpt_correction_T_max  0.976

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      173
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 5.811
_diffrn_reflns_number            33898
_diffrn_reflns_av_R_equivalents  0.0609
_diffrn_reflns_theta_min         1.281
_diffrn_reflns_theta_max         25.413
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total             7540
_reflns_number_gt                5625
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0645
_refine_ls_R_factor_gt           0.0444
_refine_ls_wR_factor_ref         0.1218
_refine_ls_wR_factor_gt          0.1130
_refine_ls_number_restraints     2
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         7540
_refine_ls_number_parameters     396
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0753P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.001
_refine_diff_density_max         1.14
_refine_diff_density_min         -0.97
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
Cl Cl 0.1484 0.1585
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Pd Pd -0.9988 1.0072
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.92771(3) 0.45006(2) 0.59167(2) 0.03800(12) Uani 1 2 d . . .
Pd21 Pd 0.54997(4) 0.09144(2) 1.04843(3) 0.05399(14) Uani 1 2 d . . .
Cl1 Cl 1.02320(12) 0.38017(8) 0.71259(7) 0.0521(3) Uani 1 2 d . . .
Cl2 Cl 0.82189(11) 0.51943(8) 0.46985(7) 0.0510(3) Uani 1 2 d . . .
Cl21 Cl 0.68530(12) -0.03379(9) 0.98224(10) 0.0663(4) Uani 1 2 d . . .
Cl22 Cl 0.41996(14) 0.21445(10) 1.11401(11) 0.0780(5) Uani 1 2 d . . .
Cl41 Cl 0.5 0.0 0.5 0.302(5) Uani 1 1 d SDP . .
Cl42 Cl 0.1903(11) 0.0267(6) 0.4949(5) 0.217(3) Uani 0.5 2 d DP . .
N1 N 0.5648(4) 0.2993(2) 0.6144(2) 0.0446(9) Uani 1 2 d . . .
N2 N 0.4944(4) 0.5140(2) 0.7245(3) 0.0497(9) Uani 1 2 d . . .
N21 N 0.9315(5) 0.1025(3) 1.1906(2) 0.0523(10) Uani 1 2 d . . .
N22 N 0.9216(4) 0.2351(3) 0.9885(2) 0.0500(9) Uani 1 2 d . . .
C1 C 0.7232(5) 0.4278(3) 0.6338(3) 0.0368(9) Uani 1 2 d . . .
C2 C 0.6103(5) 0.3739(3) 0.6367(3) 0.0393(9) Uani 1 2 d . . .
C3 C 0.5822(4) 0.4545(3) 0.6775(3) 0.0370(9) Uani 1 2 d . . .
C4 C 0.6823(5) 0.2324(3) 0.5715(3) 0.0484(11) Uani 1 2 d . . .
C5 C 0.8165(6) 0.1965(4) 0.6256(4) 0.0666(14) Uani 1 2 d . . .
C6 C 0.7440(7) 0.2699(4) 0.4878(3) 0.0679(15) Uani 1 2 d . . .
C7 C 0.4091(5) 0.2793(3) 0.6428(3) 0.0572(13) Uani 1 2 d . . .
C8 C 0.4178(7) 0.2174(5) 0.7194(4) 0.0877(19) Uani 1 2 d . . .
C9 C 0.3302(6) 0.2440(4) 0.5724(5) 0.085(2) Uani 1 2 d . . .
C10 C 0.3319(5) 0.5042(3) 0.7526(3) 0.0546(13) Uani 1 2 d . . .
C11 C 0.3181(7) 0.4784(4) 0.8449(4) 0.0837(19) Uani 1 2 d . . .
C12 C 0.2179(6) 0.5866(4) 0.7316(3) 0.0603(13) Uani 1 2 d . . .
C13 C 0.5646(5) 0.5902(3) 0.7520(3) 0.0486(11) Uani 1 2 d . . .
C14 C 0.6107(6) 0.6479(3) 0.6766(3) 0.0627(14) Uani 1 2 d . . .
C15 C 0.6985(7) 0.5588(4) 0.8062(3) 0.0675(15) Uani 1 2 d . . .
C21 C 0.7448(5) 0.1316(3) 1.0698(3) 0.0451(10) Uani 1 2 d . . .
C22 C 0.8670(5) 0.1298(3) 1.1201(3) 0.0406(10) Uani 1 2 d . . .
C23 C 0.8627(5) 0.1794(3) 1.0447(3) 0.0413(10) Uani 1 2 d . . .
C24 C 0.8353(8) 0.0616(4) 1.2590(3) 0.0802(19) Uani 1 2 d . . .
C25 C 0.7971(11) -0.0273(5) 1.2312(4) 0.122(3) Uani 1 2 d . . .
C26 C 0.6893(9) 0.1273(6) 1.2849(4) 0.110(3) Uani 1 2 d . . .
C27 C 1.0863(5) 0.1224(3) 1.2087(3) 0.0511(12) Uani 1 2 d . . .
C28 C 1.1943(8) 0.0391(4) 1.2367(4) 0.0808(18) Uani 1 2 d . . .
C29 C 1.0724(7) 0.1954(4) 1.2704(4) 0.0746(16) Uani 1 2 d . . .
C30 C 1.0703(5) 0.2669(3) 0.9998(3) 0.0502(11) Uani 1 2 d . . .
C31 C 1.1796(7) 0.2520(4) 0.9218(3) 0.0730(16) Uani 1 2 d . . .
C32 C 1.0422(7) 0.3641(4) 1.0237(4) 0.0709(15) Uani 1 2 d . . .
C33 C 0.8272(8) 0.2739(4) 0.9178(4) 0.085(2) Uani 1 2 d . . .
C34 C 0.7968(12) 0.1997(6) 0.8633(5) 0.130(4) Uani 1 2 d . . .
C35 C 0.6773(9) 0.3313(5) 0.9503(6) 0.128(3) Uani 1 2 d . . .
C41 C 0.3522(19) 0.0493(17) 0.4371(13) 0.178(10) Uiso 0.5 2 d DP . .
H4 H 0.62918 0.18093 0.55964 0.0581 Uiso 1 2 calc R . .
H5A H 0.77658 0.16673 0.67689 0.0799 Uiso 1 2 calc R . .
H5B H 0.86774 0.24599 0.64069 0.0799 Uiso 1 2 calc R . .
H5C H 0.89227 0.15327 0.5943 0.0799 Uiso 1 2 calc R . .
H6A H 0.81115 0.31407 0.4977 0.0815 Uiso 1 2 calc R . .
H6B H 0.65601 0.29878 0.45558 0.0815 Uiso 1 2 calc R . .
H6C H 0.80483 0.22114 0.45591 0.0815 Uiso 1 2 calc R . .
H7 H 0.34359 0.33696 0.65932 0.0687 Uiso 1 2 calc R . .
H8A H 0.46245 0.24486 0.76428 0.1052 Uiso 1 2 calc R . .
H8B H 0.48422 0.16064 0.70583 0.1052 Uiso 1 2 calc R . .
H8C H 0.31245 0.20604 0.73819 0.1052 Uiso 1 2 calc R . .
H9A H 0.37843 0.18204 0.56259 0.1024 Uiso 1 2 calc R . .
H9B H 0.3426 0.28122 0.52089 0.1024 Uiso 1 2 calc R . .
H9C H 0.21855 0.24588 0.58845 0.1024 Uiso 1 2 calc R . .
H10 H 0.30361 0.45408 0.72147 0.0655 Uiso 1 2 calc R . .
H11A H 0.35229 0.52416 0.87711 0.1004 Uiso 1 2 calc R . .
H11B H 0.38405 0.42053 0.85572 0.1004 Uiso 1 2 calc R . .
H11C H 0.20883 0.47361 0.86198 0.1004 Uiso 1 2 calc R . .
H12A H 0.23142 0.60295 0.6715 0.0724 Uiso 1 2 calc R . .
H12B H 0.23705 0.63603 0.76465 0.0724 Uiso 1 2 calc R . .
H12C H 0.11091 0.57481 0.74498 0.0724 Uiso 1 2 calc R . .
H13 H 0.48198 0.62807 0.78686 0.0583 Uiso 1 2 calc R . .
H14A H 0.52028 0.66627 0.64258 0.0752 Uiso 1 2 calc R . .
H14B H 0.69569 0.61361 0.64249 0.0752 Uiso 1 2 calc R . .
H14C H 0.64606 0.70119 0.69595 0.0752 Uiso 1 2 calc R . .
H15A H 0.77845 0.51777 0.77513 0.0810 Uiso 1 2 calc R . .
H15B H 0.66093 0.52776 0.85725 0.0810 Uiso 1 2 calc R . .
H15C H 0.74372 0.61054 0.82159 0.0810 Uiso 1 2 calc R . .
H24 H 0.89986 0.04815 1.30905 0.0963 Uiso 1 2 calc R . .
H25A H 0.89248 -0.06311 1.2071 0.1465 Uiso 1 2 calc R . .
H25B H 0.71907 -0.01532 1.18873 0.1465 Uiso 1 2 calc R . .
H25C H 0.75519 -0.06035 1.27988 0.1465 Uiso 1 2 calc R . .
H26A H 0.62458 0.14232 1.23659 0.1317 Uiso 1 2 calc R . .
H26B H 0.72026 0.18188 1.30401 0.1317 Uiso 1 2 calc R . .
H26C H 0.62917 0.09972 1.33069 0.1317 Uiso 1 2 calc R . .
H27 H 1.13436 0.1456 1.15477 0.0613 Uiso 1 2 calc R . .
H28A H 1.19817 -0.007 1.19557 0.0970 Uiso 1 2 calc R . .
H28B H 1.15524 0.0169 1.29177 0.0970 Uiso 1 2 calc R . .
H28C H 1.29962 0.05352 1.24098 0.0970 Uiso 1 2 calc R . .
H29A H 1.02476 0.17532 1.32425 0.0895 Uiso 1 2 calc R . .
H29B H 1.00674 0.24922 1.24832 0.0895 Uiso 1 2 calc R . .
H29C H 1.17668 0.20911 1.27892 0.0895 Uiso 1 2 calc R . .
H30 H 1.12115 0.23018 1.04731 0.0603 Uiso 1 2 calc R . .
H31A H 1.13468 0.28904 0.87453 0.0876 Uiso 1 2 calc R . .
H31B H 1.19388 0.18867 0.90838 0.0876 Uiso 1 2 calc R . .
H31C H 1.28113 0.26847 0.93215 0.0876 Uiso 1 2 calc R . .
H32A H 0.97475 0.37035 1.0757 0.0851 Uiso 1 2 calc R . .
H32B H 0.9913 0.40177 0.97842 0.0851 Uiso 1 2 calc R . .
H32C H 1.14254 0.38303 1.03259 0.0851 Uiso 1 2 calc R . .
H33 H 0.88973 0.31364 0.88229 0.1021 Uiso 1 2 calc R . .
H34A H 0.72948 0.1621 0.89549 0.1560 Uiso 1 2 calc R . .
H34B H 0.89642 0.16301 0.84612 0.1560 Uiso 1 2 calc R . .
H34C H 0.74484 0.22635 0.81317 0.1560 Uiso 1 2 calc R . .
H35A H 0.70304 0.38209 0.97907 0.1536 Uiso 1 2 calc R . .
H35B H 0.61847 0.29528 0.9898 0.1536 Uiso 1 2 calc R . .
H35C H 0.61353 0.35366 0.90294 0.1536 Uiso 1 2 calc R . .
H41A H 0.35172 0.11462 0.42863 0.2138 Uiso 0.5 2 calc RP . .
H41B H 0.36184 0.02192 0.38165 0.2138 Uiso 0.5 2 calc RP . .



#==============================================================================
_computing_data_collection       'CrystalClear-SM Expert 2.1 b28 (Rigaku, 2013)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.1 b28'
_computing_data_reduction        'CrystalClear-SM Expert 2.1 b28'
_computing_structure_solution    'SHELXS2013 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2014)'
_computing_molecular_graphics    'CrystalStructure 4.1'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Pd1 Cl1 2.2892(12) yes . .
Pd1 Cl2 2.3311(12) yes . .
Pd1 Cl2 2.4215(11) yes . 2_766
Pd1 C1 1.926(4) yes . .
Pd21 Cl21 2.3283(14) yes . .
Pd21 Cl21 2.4344(13) yes . 2_657
Pd21 Cl22 2.2827(15) yes . .
Pd21 C21 1.944(5) yes . .
Cl41 C41 1.732(18) yes . .
Cl41 C41 1.732(18) yes . 2_656
Cl42 C41 1.70(2) yes . .
N1 C2 1.328(6) yes . .
N1 C4 1.476(5) yes . .
N1 C7 1.467(6) yes . .
N2 C3 1.314(5) yes . .
N2 C10 1.477(6) yes . .
N2 C13 1.487(6) yes . .
N21 C22 1.308(6) yes . .
N21 C24 1.494(7) yes . .
N21 C27 1.474(6) yes . .
N22 C23 1.328(6) yes . .
N22 C30 1.472(6) yes . .
N22 C33 1.480(7) yes . .
C1 C2 1.369(6) yes . .
C1 C3 1.377(5) yes . .
C2 C3 1.395(6) yes . .
C4 C5 1.511(7) yes . .
C4 C6 1.518(7) yes . .
C7 C8 1.497(8) yes . .
C7 C9 1.518(9) yes . .
C10 C11 1.503(8) yes . .
C10 C12 1.501(6) yes . .
C13 C14 1.515(7) yes . .
C13 C15 1.497(7) yes . .
C21 C22 1.370(6) yes . .
C21 C23 1.370(6) yes . .
C22 C23 1.381(6) yes . .
C24 C25 1.532(11) yes . .
C24 C26 1.527(9) yes . .
C27 C28 1.511(7) yes . .
C27 C29 1.505(8) yes . .
C30 C31 1.513(7) yes . .
C30 C32 1.519(7) yes . .
C33 C34 1.525(11) yes . .
C33 C35 1.519(10) yes . .
C4 H4 1.000 no . .
C5 H5A 0.980 no . .
C5 H5B 0.980 no . .
C5 H5C 0.980 no . .
C6 H6A 0.980 no . .
C6 H6B 0.980 no . .
C6 H6C 0.980 no . .
C7 H7 1.000 no . .
C8 H8A 0.980 no . .
C8 H8B 0.980 no . .
C8 H8C 0.980 no . .
C9 H9A 0.980 no . .
C9 H9B 0.980 no . .
C9 H9C 0.980 no . .
C10 H10 1.000 no . .
C11 H11A 0.980 no . .
C11 H11B 0.980 no . .
C11 H11C 0.980 no . .
C12 H12A 0.980 no . .
C12 H12B 0.980 no . .
C12 H12C 0.980 no . .
C13 H13 1.000 no . .
C14 H14A 0.980 no . .
C14 H14B 0.980 no . .
C14 H14C 0.980 no . .
C15 H15A 0.980 no . .
C15 H15B 0.980 no . .
C15 H15C 0.980 no . .
C24 H24 1.000 no . .
C25 H25A 0.980 no . .
C25 H25B 0.980 no . .
C25 H25C 0.980 no . .
C26 H26A 0.980 no . .
C26 H26B 0.980 no . .
C26 H26C 0.980 no . .
C27 H27 1.000 no . .
C28 H28A 0.980 no . .
C28 H28B 0.980 no . .
C28 H28C 0.980 no . .
C29 H29A 0.980 no . .
C29 H29B 0.980 no . .
C29 H29C 0.980 no . .
C30 H30 1.000 no . .
C31 H31A 0.980 no . .
C31 H31B 0.980 no . .
C31 H31C 0.980 no . .
C32 H32A 0.980 no . .
C32 H32B 0.980 no . .
C32 H32C 0.980 no . .
C33 H33 1.000 no . .
C34 H34A 0.980 no . .
C34 H34B 0.980 no . .
C34 H34C 0.980 no . .
C35 H35A 0.980 no . .
C35 H35B 0.980 no . .
C35 H35C 0.980 no . .
C41 H41A 0.990 no . .
C41 H41B 0.990 no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
Cl1 Pd1 Cl2 177.93(4) yes . . .
Cl1 Pd1 Cl2 95.62(4) yes . . 2_766
Cl1 Pd1 C1 87.90(12) yes . . .
Cl2 Pd1 Cl2 86.42(4) yes . . 2_766
Cl2 Pd1 C1 90.07(12) yes . . .
Cl2 Pd1 C1 176.40(12) yes 2_766 . .
Cl21 Pd21 Cl21 85.48(5) yes . . 2_657
Cl21 Pd21 Cl22 179.32(5) yes . . .
Cl21 Pd21 C21 91.24(13) yes . . .
Cl21 Pd21 Cl22 95.17(5) yes 2_657 . .
Cl21 Pd21 C21 176.72(13) yes 2_657 . .
Cl22 Pd21 C21 88.10(13) yes . . .
Pd1 Cl2 Pd1 93.58(4) yes . . 2_766
Pd21 Cl21 Pd21 94.52(4) yes . . 2_657
C41 Cl41 C41 180.0(15) yes . . 2_656
C2 N1 C4 118.0(3) yes . . .
C2 N1 C7 120.0(3) yes . . .
C4 N1 C7 121.4(4) yes . . .
C3 N2 C10 121.3(4) yes . . .
C3 N2 C13 118.4(4) yes . . .
C10 N2 C13 120.3(4) yes . . .
C22 N21 C24 118.4(4) yes . . .
C22 N21 C27 121.9(4) yes . . .
C24 N21 C27 119.1(4) yes . . .
C23 N22 C30 121.7(4) yes . . .
C23 N22 C33 119.0(4) yes . . .
C30 N22 C33 119.0(4) yes . . .
Pd1 C1 C2 148.4(3) yes . . .
Pd1 C1 C3 150.5(3) yes . . .
C2 C1 C3 61.1(3) yes . . .
N1 C2 C1 148.9(4) yes . . .
N1 C2 C3 151.3(4) yes . . .
C1 C2 C3 59.8(3) yes . . .
N2 C3 C1 148.4(4) yes . . .
N2 C3 C2 152.4(4) yes . . .
C1 C3 C2 59.2(3) yes . . .
N1 C4 C5 112.3(4) yes . . .
N1 C4 C6 111.5(4) yes . . .
C5 C4 C6 110.1(4) yes . . .
N1 C7 C8 110.7(4) yes . . .
N1 C7 C9 111.6(4) yes . . .
C8 C7 C9 112.4(5) yes . . .
N2 C10 C11 111.3(4) yes . . .
N2 C10 C12 112.1(4) yes . . .
C11 C10 C12 111.1(4) yes . . .
N2 C13 C14 110.5(4) yes . . .
N2 C13 C15 111.8(4) yes . . .
C14 C13 C15 112.2(4) yes . . .
Pd21 C21 C22 149.4(4) yes . . .
Pd21 C21 C23 150.0(4) yes . . .
C22 C21 C23 60.5(3) yes . . .
N21 C22 C21 148.6(4) yes . . .
N21 C22 C23 151.6(4) yes . . .
C21 C22 C23 59.7(3) yes . . .
N22 C23 C21 148.6(4) yes . . .
N22 C23 C22 151.6(4) yes . . .
C21 C23 C22 59.7(3) yes . . .
N21 C24 C25 109.7(5) yes . . .
N21 C24 C26 110.7(5) yes . . .
C25 C24 C26 112.8(7) yes . . .
N21 C27 C28 111.9(4) yes . . .
N21 C27 C29 111.5(4) yes . . .
C28 C27 C29 112.1(5) yes . . .
N22 C30 C31 110.5(4) yes . . .
N22 C30 C32 111.1(4) yes . . .
C31 C30 C32 112.1(4) yes . . .
N22 C33 C34 110.1(5) yes . . .
N22 C33 C35 110.6(5) yes . . .
C34 C33 C35 112.6(7) yes . . .
Cl41 C41 Cl42 101.7(11) yes . . .
N1 C4 H4 107.553 no . . .
C5 C4 H4 107.552 no . . .
C6 C4 H4 107.551 no . . .
C4 C5 H5A 109.472 no . . .
C4 C5 H5B 109.479 no . . .
C4 C5 H5C 109.475 no . . .
H5A C5 H5B 109.468 no . . .
H5A C5 H5C 109.460 no . . .
H5B C5 H5C 109.473 no . . .
C4 C6 H6A 109.476 no . . .
C4 C6 H6B 109.470 no . . .
C4 C6 H6C 109.464 no . . .
H6A C6 H6B 109.472 no . . .
H6A C6 H6C 109.471 no . . .
H6B C6 H6C 109.475 no . . .
N1 C7 H7 107.281 no . . .
C8 C7 H7 107.290 no . . .
C9 C7 H7 107.286 no . . .
C7 C8 H8A 109.466 no . . .
C7 C8 H8B 109.469 no . . .
C7 C8 H8C 109.468 no . . .
H8A C8 H8B 109.478 no . . .
H8A C8 H8C 109.470 no . . .
H8B C8 H8C 109.477 no . . .
C7 C9 H9A 109.465 no . . .
C7 C9 H9B 109.475 no . . .
C7 C9 H9C 109.473 no . . .
H9A C9 H9B 109.469 no . . .
H9A C9 H9C 109.469 no . . .
H9B C9 H9C 109.477 no . . .
N2 C10 H10 107.342 no . . .
C11 C10 H10 107.341 no . . .
C12 C10 H10 107.343 no . . .
C10 C11 H11A 109.468 no . . .
C10 C11 H11B 109.482 no . . .
C10 C11 H11C 109.477 no . . .
H11A C11 H11B 109.470 no . . .
H11A C11 H11C 109.462 no . . .
H11B C11 H11C 109.468 no . . .
C10 C12 H12A 109.476 no . . .
C10 C12 H12B 109.470 no . . .
C10 C12 H12C 109.469 no . . .
H12A C12 H12B 109.469 no . . .
H12A C12 H12C 109.472 no . . .
H12B C12 H12C 109.471 no . . .
N2 C13 H13 107.365 no . . .
C14 C13 H13 107.380 no . . .
C15 C13 H13 107.377 no . . .
C13 C14 H14A 109.471 no . . .
C13 C14 H14B 109.469 no . . .
C13 C14 H14C 109.471 no . . .
H14A C14 H14B 109.471 no . . .
H14A C14 H14C 109.472 no . . .
H14B C14 H14C 109.474 no . . .
C13 C15 H15A 109.470 no . . .
C13 C15 H15B 109.472 no . . .
C13 C15 H15C 109.465 no . . .
H15A C15 H15B 109.482 no . . .
H15A C15 H15C 109.470 no . . .
H15B C15 H15C 109.467 no . . .
N21 C24 H24 107.796 no . . .
C25 C24 H24 107.806 no . . .
C26 C24 H24 107.802 no . . .
C24 C25 H25A 109.463 no . . .
C24 C25 H25B 109.469 no . . .
C24 C25 H25C 109.466 no . . .
H25A C25 H25B 109.481 no . . .
H25A C25 H25C 109.476 no . . .
H25B C25 H25C 109.474 no . . .
C24 C26 H26A 109.475 no . . .
C24 C26 H26B 109.475 no . . .
C24 C26 H26C 109.474 no . . .
H26A C26 H26B 109.471 no . . .
H26A C26 H26C 109.473 no . . .
H26B C26 H26C 109.459 no . . .
N21 C27 H27 106.994 no . . .
C28 C27 H27 106.998 no . . .
C29 C27 H27 106.995 no . . .
C27 C28 H28A 109.473 no . . .
C27 C28 H28B 109.468 no . . .
C27 C28 H28C 109.468 no . . .
H28A C28 H28B 109.471 no . . .
H28A C28 H28C 109.482 no . . .
H28B C28 H28C 109.466 no . . .
C27 C29 H29A 109.469 no . . .
C27 C29 H29B 109.467 no . . .
C27 C29 H29C 109.469 no . . .
H29A C29 H29B 109.476 no . . .
H29A C29 H29C 109.475 no . . .
H29B C29 H29C 109.471 no . . .
N22 C30 H30 107.625 no . . .
C31 C30 H30 107.618 no . . .
C32 C30 H30 107.630 no . . .
C30 C31 H31A 109.477 no . . .
C30 C31 H31B 109.472 no . . .
C30 C31 H31C 109.469 no . . .
H31A C31 H31B 109.467 no . . .
H31A C31 H31C 109.467 no . . .
H31B C31 H31C 109.474 no . . .
C30 C32 H32A 109.464 no . . .
C30 C32 H32B 109.474 no . . .
C30 C32 H32C 109.474 no . . .
H32A C32 H32B 109.473 no . . .
H32A C32 H32C 109.469 no . . .
H32B C32 H32C 109.474 no . . .
N22 C33 H33 107.799 no . . .
C34 C33 H33 107.798 no . . .
C35 C33 H33 107.799 no . . .
C33 C34 H34A 109.477 no . . .
C33 C34 H34B 109.475 no . . .
C33 C34 H34C 109.472 no . . .
H34A C34 H34B 109.469 no . . .
H34A C34 H34C 109.466 no . . .
H34B C34 H34C 109.467 no . . .
C33 C35 H35A 109.473 no . . .
C33 C35 H35B 109.473 no . . .
C33 C35 H35C 109.476 no . . .
H35A C35 H35B 109.465 no . . .
H35A C35 H35C 109.472 no . . .
H35B C35 H35C 109.468 no . . .
Cl41 C41 H41A 111.429 no . . .
Cl41 C41 H41B 111.426 no . . .
Cl42 C41 H41A 111.430 no . . .
Cl42 C41 H41B 111.431 no . . .
H41A C41 H41B 109.277 no . . .

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_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
Cl1 Pd1 Cl2 Pd1 179.60(4) no . . 2_766 2_766
Cl1 Pd1 C1 C2 -94.3(5) no . . . .
Cl1 Pd1 C1 C3 92.2(5) no . . . .
Cl2 Pd1 Cl2 Pd1 0.00(4) no . . 2_766 2_766
Cl2 Pd1 Cl2 Pd1 0.00(4) no 2_766 . . 2_766
Cl2 Pd1 C1 C2 85.4(5) no . . . .
Cl2 Pd1 C1 C3 -88.2(5) no . . . .
C1 Pd1 Cl2 Pd1 -179.24(13) no . . . 2_766
Cl21 Pd21 Cl21 Pd21 0.00(5) no . . 2_657 2_657
Cl21 Pd21 Cl21 Pd21 0.00(5) no 2_657 . . 2_657
Cl21 Pd21 C21 C22 -87.1(6) no . . . .
Cl21 Pd21 C21 C23 89.1(6) no . . . .
C21 Pd21 Cl21 Pd21 -179.97(14) no . . . 2_657
Cl22 Pd21 Cl21 Pd21 -179.81(6) no . . 2_657 2_657
Cl22 Pd21 C21 C22 92.8(6) no . . . .
Cl22 Pd21 C21 C23 -91.1(6) no . . . .
C2 N1 C4 C5 61.5(5) no . . . .
C2 N1 C4 C6 -62.7(5) no . . . .
C4 N1 C2 C1 8.4(9) no . . . .
C4 N1 C2 C3 -173.3(6) no . . . .
C2 N1 C7 C8 -96.9(4) no . . . .
C2 N1 C7 C9 137.1(4) no . . . .
C7 N1 C2 C1 179.8(6) no . . . .
C7 N1 C2 C3 -2.0(10) no . . . .
C4 N1 C7 C8 74.1(5) no . . . .
C4 N1 C7 C9 -51.9(5) no . . . .
C7 N1 C4 C5 -109.7(4) no . . . .
C7 N1 C4 C6 126.1(4) no . . . .
C3 N2 C10 C11 107.5(4) no . . . .
C3 N2 C10 C12 -127.4(4) no . . . .
C10 N2 C3 C1 177.9(5) no . . . .
C10 N2 C3 C2 -5.0(10) no . . . .
C3 N2 C13 C14 63.4(4) no . . . .
C3 N2 C13 C15 -62.3(5) no . . . .
C13 N2 C3 C1 -4.6(9) no . . . .
C13 N2 C3 C2 172.4(6) no . . . .
C10 N2 C13 C14 -119.1(4) no . . . .
C10 N2 C13 C15 115.2(4) no . . . .
C13 N2 C10 C11 -70.0(5) no . . . .
C13 N2 C10 C12 55.2(5) no . . . .
C22 N21 C24 C25 66.3(5) no . . . .
C22 N21 C24 C26 -58.8(6) no . . . .
C24 N21 C22 C21 -11.8(9) no . . . .
C24 N21 C22 C23 162.8(6) no . . . .
C22 N21 C27 C28 -129.3(4) no . . . .
C22 N21 C27 C29 104.3(4) no . . . .
C27 N21 C22 C21 177.1(5) no . . . .
C27 N21 C22 C23 -8.3(10) no . . . .
C24 N21 C27 C28 59.7(5) no . . . .
C24 N21 C27 C29 -66.8(5) no . . . .
C27 N21 C24 C25 -122.3(4) no . . . .
C27 N21 C24 C26 112.5(5) no . . . .
C23 N22 C30 C31 128.4(4) no . . . .
C23 N22 C30 C32 -106.5(4) no . . . .
C30 N22 C23 C21 178.7(5) no . . . .
C30 N22 C23 C22 2.8(10) no . . . .
C23 N22 C33 C34 -62.6(6) no . . . .
C23 N22 C33 C35 62.5(6) no . . . .
C33 N22 C23 C21 5.5(9) no . . . .
C33 N22 C23 C22 -170.4(6) no . . . .
C30 N22 C33 C34 124.1(4) no . . . .
C30 N22 C33 C35 -110.9(5) no . . . .
C33 N22 C30 C31 -58.4(5) no . . . .
C33 N22 C30 C32 66.7(5) no . . . .
Pd1 C1 C2 N1 2.7(12) no . . . .
Pd1 C1 C2 C3 -176.4(6) no . . . .
Pd1 C1 C3 N2 -5.5(12) no . . . .
Pd1 C1 C3 C2 176.1(7) no . . . .
C2 C1 C3 N2 178.4(7) no . . . .
C2 C1 C3 C2 -0.00(19) no . . . .
C3 C1 C2 N1 179.0(8) no . . . .
C3 C1 C2 C3 0.00(19) no . . . .
N1 C2 C3 N2 2.8(14) no . . . .
N1 C2 C3 C1 -179.0(9) no . . . .
C1 C2 C3 N2 -178.2(8) no . . . .
C1 C2 C3 C1 0.00(19) no . . . .
Pd21 C21 C22 N21 -5.2(12) no . . . .
Pd21 C21 C22 C23 177.8(7) no . . . .
Pd21 C21 C23 N22 4.5(12) no . . . .
Pd21 C21 C23 C22 -177.7(7) no . . . .
C22 C21 C23 N22 -177.7(8) no . . . .
C22 C21 C23 C22 0.0(2) no . . . .
C23 C21 C22 N21 177.0(8) no . . . .
C23 C21 C22 C23 -0.0(2) no . . . .
N21 C22 C23 N22 0.8(14) no . . . .
N21 C22 C23 C21 -176.7(9) no . . . .
C21 C22 C23 N22 177.5(8) no . . . .
C21 C22 C23 C21 -0.0(2) no . . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
Cl41 Cl42 2.658(9) no . 2_656
C1 C4 3.252(6) no . .
C1 C5 3.473(7) no . .
C1 C6 3.405(7) no . .
C1 C13 3.249(6) no . .
C1 C14 3.412(6) no . .
C1 C15 3.454(7) no . .
C2 C5 2.985(6) no . .
C2 C6 2.984(7) no . .
C2 C8 3.278(8) no . .
C2 C9 3.596(8) no . .
C2 C10 3.375(6) no . .
C3 C7 3.341(7) no . .
C3 C11 3.388(7) no . .
C3 C12 3.537(6) no . .
C3 C14 2.977(7) no . .
C3 C15 2.981(7) no . .
C4 C8 3.197(8) no . .
C4 C9 3.030(7) no . .
C5 C7 3.552(7) no . .
C10 C15 3.583(8) no . .
C11 C13 3.173(8) no . .
C12 C13 3.057(7) no . .
C21 C24 3.250(7) no . .
C21 C25 3.427(8) no . .
C21 C26 3.429(8) no . .
C21 C33 3.269(8) no . .
C21 C34 3.416(8) no . .
C21 C35 3.472(9) no . .
C22 C25 3.001(9) no . .
C22 C26 2.952(8) no . .
C22 C28 3.552(8) no . .
C22 C29 3.368(8) no . .
C22 C30 3.369(6) no . .
C23 C27 3.358(7) no . .
C23 C31 3.545(7) no . .
C23 C32 3.402(8) no . .
C23 C34 2.979(9) no . .
C23 C35 2.985(9) no . .
C24 C28 3.075(10) no . .
C24 C29 3.131(10) no . .
C26 C27 3.561(9) no . .
C30 C35 3.525(9) no . .
C31 C33 3.027(9) no . .
C32 C33 3.118(10) no . .
C32 C35 3.569(11) no . .
Cl1 C7 3.578(5) no . 1_655
Cl21 C28 3.575(6) no . 2_757
Cl42 Cl42 3.513(14) no . 2_556
C7 Cl1 3.578(5) no . 1_455
C28 Cl21 3.575(6) no . 2_757
C28 C41 3.58(2) no . 1_656
C41 C28 3.58(2) no . 1_454
Pd1 H5B 3.2580 no . .
Pd1 H6A 2.9553 no . .
Pd1 H14B 3.0385 no . .
Pd1 H15A 3.2651 no . .
Pd21 H25B 3.0114 no . .
Pd21 H26A 3.2725 no . .
Pd21 H34A 3.0370 no . .
Pd21 H35B 3.3072 no . .
Cl1 H5B 2.9356 no . .
Cl1 H15A 2.8905 no . .
Cl2 H6A 3.1312 no . .
Cl2 H14B 3.2130 no . .
Cl21 H25B 3.3576 no . .
Cl21 H34A 3.2690 no . .
Cl22 H26A 2.7918 no . .
Cl22 H35B 2.8826 no . .
Cl41 H41A 2.2870 no . 2_656
Cl41 H41B 2.2871 no . 2_656
N1 H5A 2.6919 no . .
N1 H5B 2.6774 no . .
N1 H5C 3.3152 no . .
N1 H6A 2.7607 no . .
N1 H6B 2.5989 no . .
N1 H6C 3.3043 no . .
N1 H8A 2.6263 no . .
N1 H8B 2.6468 no . .
N1 H8C 3.2792 no . .
N1 H9A 2.7784 no . .
N1 H9B 2.5755 no . .
N1 H9C 3.2922 no . .
N1 H10 3.4265 no . .
N2 H7 3.4064 no . .
N2 H11A 2.6503 no . .
N2 H11B 2.6682 no . .
N2 H11C 3.2993 no . .
N2 H12A 2.6247 no . .
N2 H12B 2.7224 no . .
N2 H12C 3.3038 no . .
N2 H14A 2.6187 no . .
N2 H14B 2.7083 no . .
N2 H14C 3.3070 no . .
N2 H15A 2.6570 no . .
N2 H15B 2.6818 no . .
N2 H15C 3.3096 no . .
N21 H25A 2.5796 no . .
N21 H25B 2.7648 no . .
N21 H25C 3.3092 no . .
N21 H26A 2.6917 no . .
N21 H26B 2.6718 no . .
N21 H26C 3.3262 no . .
N21 H28A 2.6243 no . .
N21 H28B 2.7296 no . .
N21 H28C 3.3060 no . .
N21 H29A 2.6843 no . .
N21 H29B 2.6433 no . .
N21 H29C 3.3005 no . .
N21 H30 3.4151 no . .
N22 H27 3.4290 no . .
N22 H31A 2.6887 no . .
N22 H31B 2.6164 no . .
N22 H31C 3.2932 no . .
N22 H32A 2.6547 no . .
N22 H32B 2.6806 no . .
N22 H32C 3.3050 no . .
N22 H34A 2.7067 no . .
N22 H34B 2.6117 no . .
N22 H34C 3.3019 no . .
N22 H35A 2.6864 no . .
N22 H35B 2.6402 no . .
N22 H35C 3.3057 no . .
C1 H5B 2.8344 no . .
C1 H6A 2.8317 no . .
C1 H14B 2.7958 no . .
C1 H15A 2.8056 no . .
C2 H4 3.2070 no . .
C2 H5A 3.2831 no . .
C2 H5B 2.7125 no . .
C2 H6A 2.8176 no . .
C2 H6B 3.1384 no . .
C2 H7 2.4632 no . .
C2 H8A 3.0966 no . .
C2 H9B 3.5648 no . .
C2 H10 3.0030 no . .
C3 H7 2.9769 no . .
C3 H10 2.4694 no . .
C3 H11B 3.2750 no . .
C3 H12A 3.4845 no . .
C3 H13 3.2039 no . .
C3 H14A 3.1885 no . .
C3 H14B 2.7594 no . .
C3 H15A 2.7021 no . .
C3 H15B 3.2842 no . .
C4 H7 3.3575 no . .
C4 H8A 3.4995 no . .
C4 H8B 2.9227 no . .
C4 H9A 2.8740 no . .
C4 H9B 3.0741 no . .
C5 H6A 2.6293 no . .
C5 H6B 3.3257 no . .
C5 H6C 2.7177 no . .
C5 H8B 3.1846 no . .
C6 H5A 3.3272 no . .
C6 H5B 2.7162 no . .
C6 H5C 2.6276 no . .
C6 H9B 3.4631 no . .
C7 H4 2.5632 no . .
C7 H5A 3.4291 no . .
C7 H6B 3.5757 no . .
C7 H10 2.9743 no . .
C8 H4 3.0541 no . .
C8 H5A 3.1187 no . .
C8 H9A 2.6426 no . .
C8 H9B 3.3358 no . .
C8 H9C 2.7755 no . .
C8 H10 3.5629 no . .
C9 H4 2.6139 no . .
C9 H6B 3.4619 no . .
C9 H8A 3.3440 no . .
C9 H8B 2.7319 no . .
C9 H8C 2.6724 no . .
C10 H7 2.9911 no . .
C10 H13 2.5520 no . .
C10 H14A 3.4889 no . .
C10 H15B 3.4827 no . .
C11 H12A 3.3199 no . .
C11 H12B 2.6598 no . .
C11 H12C 2.6834 no . .
C11 H13 2.9373 no . .
C11 H15B 3.2027 no . .
C12 H11A 2.7240 no . .
C12 H11B 3.3168 no . .
C12 H11C 2.6228 no . .
C12 H13 2.6878 no . .
C12 H14A 3.2626 no . .
C13 H10 3.3722 no . .
C13 H11A 2.8674 no . .
C13 H11B 3.4980 no . .
C13 H12A 3.2178 no . .
C13 H12B 2.8102 no . .
C14 H12A 3.4725 no . .
C14 H12B 3.4679 no . .
C14 H15A 2.7431 no . .
C14 H15B 3.3370 no . .
C14 H15C 2.6494 no . .
C15 H11A 3.2455 no . .
C15 H14A 3.3359 no . .
C15 H14B 2.6946 no . .
C15 H14C 2.7045 no . .
C21 H25B 2.8682 no . .
C21 H26A 2.7918 no . .
C21 H34A 2.8006 no . .
C21 H35B 2.8173 no . .
C22 H24 3.2060 no . .
C22 H25A 3.1445 no . .
C22 H25B 2.8477 no . .
C22 H26A 2.6953 no . .
C22 H26B 3.2011 no . .
C22 H27 2.4729 no . .
C22 H28A 3.5060 no . .
C22 H29B 3.2221 no . .
C22 H30 3.0056 no . .
C23 H27 2.9982 no . .
C23 H30 2.4870 no . .
C23 H31B 3.4944 no . .
C23 H32A 3.2665 no . .
C23 H33 3.2206 no . .
C23 H34A 2.7616 no . .
C23 H34B 3.1803 no . .
C23 H35A 3.3030 no . .
C23 H35B 2.6890 no . .
C24 H27 3.3654 no . .
C24 H28A 3.2599 no . .
C24 H28B 2.8276 no . .
C24 H29A 2.8461 no . .
C24 H29B 3.4028 no . .
C25 H26A 2.7595 no . .
C25 H26B 3.3835 no . .
C25 H26C 2.7302 no . .
C25 H28A 3.5451 no . .
C25 H28B 3.4928 no . .
C26 H25A 3.3781 no . .
C26 H25B 2.6855 no . .
C26 H25C 2.8102 no . .
C26 H29A 3.2222 no . .
C26 H29B 3.5523 no . .
C27 H24 2.5407 no . .
C27 H25A 3.4995 no . .
C27 H26B 3.4284 no . .
C27 H30 2.9931 no . .
C28 H24 2.7135 no . .
C28 H25A 3.3215 no . .
C28 H29A 2.7241 no . .
C28 H29B 3.3405 no . .
C28 H29C 2.6740 no . .
C29 H24 2.8939 no . .
C29 H26B 3.1010 no . .
C29 H28A 3.3399 no . .
C29 H28B 2.6910 no . .
C29 H28C 2.7094 no . .
C29 H30 3.5731 no . .
C30 H27 3.0250 no . .
C30 H33 2.5248 no . .
C30 H34B 3.5307 no . .
C30 H35A 3.4060 no . .
C31 H32A 3.3533 no . .
C31 H32B 2.7310 no . .
C31 H32C 2.6958 no . .
C31 H33 2.6454 no . .
C31 H34B 3.3120 no . .
C32 H31A 2.7088 no . .
C32 H31B 3.3547 no . .
C32 H31C 2.7149 no . .
C32 H33 2.8918 no . .
C32 H35A 3.0425 no . .
C33 H30 3.3550 no . .
C33 H31A 2.7498 no . .
C33 H31B 3.2315 no . .
C33 H32A 3.4025 no . .
C33 H32B 2.8277 no . .
C34 H31A 3.4389 no . .
C34 H31B 3.5444 no . .
C34 H35A 3.3661 no . .
C34 H35B 2.7790 no . .
C34 H35C 2.6817 no . .
C35 H32A 3.5156 no . .
C35 H32B 3.1493 no . .
C35 H34A 2.7119 no . .
C35 H34B 3.3673 no . .
C35 H34C 2.7493 no . .
H4 H5A 2.3199 no . .
H4 H5B 2.8456 no . .
H4 H5C 2.3526 no . .
H4 H6A 2.8475 no . .
H4 H6B 2.3956 no . .
H4 H6C 2.2929 no . .
H4 H7 3.4969 no . .
H4 H8A 3.5938 no . .
H4 H8B 2.5962 no . .
H4 H9A 2.1696 no . .
H4 H9B 2.7870 no . .
H4 H9C 3.5440 no . .
H5A H6A 3.5513 no . .
H5A H6C 3.5743 no . .
H5A H8A 3.0625 no . .
H5A H8B 2.5608 no . .
H5B H6A 2.4972 no . .
H5B H6B 3.5718 no . .
H5B H6C 3.0887 no . .
H5C H6A 2.8246 no . .
H5C H6B 3.5487 no . .
H5C H6C 2.4969 no . .
H6B H9A 3.5044 no . .
H6B H9B 2.8891 no . .
H7 H8A 2.3088 no . .
H7 H8B 2.8328 no . .
H7 H8C 2.3299 no . .
H7 H9A 2.8430 no . .
H7 H9B 2.4081 no . .
H7 H9C 2.2765 no . .
H7 H10 2.0487 no . .
H7 H11B 3.5035 no . .
H8A H9A 3.5605 no . .
H8A H10 3.2996 no . .
H8A H11B 3.0618 no . .
H8B H9A 2.5066 no . .
H8B H9B 3.5679 no . .
H8B H9C 3.1409 no . .
H8C H9A 2.8499 no . .
H8C H9B 3.5915 no . .
H8C H9C 2.5857 no . .
H10 H11A 2.8374 no . .
H10 H11B 2.3031 no . .
H10 H11C 2.3495 no . .
H10 H12A 2.3502 no . .
H10 H12B 2.8356 no . .
H10 H12C 2.2984 no . .
H10 H13 3.5018 no . .
H11A H12A 3.5945 no . .
H11A H12B 2.5405 no . .
H11A H12C 3.0561 no . .
H11A H13 2.4285 no . .
H11A H15B 2.6825 no . .
H11B H12B 3.5743 no . .
H11B H12C 3.5414 no . .
H11B H13 3.4840 no . .
H11B H15B 3.1094 no . .
H11C H12A 3.5318 no . .
H11C H12B 2.8684 no . .
H11C H12C 2.4570 no . .
H12A H13 3.0268 no . .
H12A H14A 2.8228 no . .
H12B H13 2.1618 no . .
H12B H14A 3.1017 no . .
H12C H13 3.5572 no . .
H13 H14A 2.3545 no . .
H13 H14B 2.8474 no . .
H13 H14C 2.3211 no . .
H13 H15A 2.8329 no . .
H13 H15B 2.2967 no . .
H13 H15C 2.3452 no . .
H14A H15C 3.5505 no . .
H14B H15A 2.5753 no . .
H14B H15C 2.9122 no . .
H14C H15A 3.0681 no . .
H14C H15B 3.5651 no . .
H14C H15C 2.4849 no . .
H24 H25A 2.4166 no . .
H24 H25B 2.8600 no . .
H24 H25C 2.3063 no . .
H24 H26A 2.8606 no . .
H24 H26B 2.3493 no . .
H24 H26C 2.3599 no . .
H24 H27 3.4953 no . .
H24 H28A 3.0792 no . .
H24 H28B 2.1906 no . .
H24 H28C 3.5718 no . .
H24 H29A 2.3870 no . .
H24 H29B 3.3930 no . .
H25A H28A 2.9023 no . .
H25A H28B 3.1606 no . .
H25B H26A 2.5372 no . .
H25B H26B 3.5943 no . .
H25B H26C 2.9192 no . .
H25C H26A 3.1515 no . .
H25C H26C 2.6397 no . .
H26B H29A 2.6690 no . .
H26B H29B 2.8988 no . .
H27 H28A 2.3535 no . .
H27 H28B 2.8406 no . .
H27 H28C 2.3046 no . .
H27 H29A 2.8367 no . .
H27 H29B 2.3201 no . .
H27 H29C 2.3255 no . .
H27 H30 2.0796 no . .
H28A H29A 3.5995 no . .
H28A H29C 3.5723 no . .
H28B H29A 2.5468 no . .
H28B H29B 3.5929 no . .
H28B H29C 2.9403 no . .
H28C H29A 3.0435 no . .
H28C H29B 3.5814 no . .
H28C H29C 2.5127 no . .
H29B H30 3.3023 no . .
H29B H32A 3.2246 no . .
H30 H31A 2.8484 no . .
H30 H31B 2.3521 no . .
H30 H31C 2.3267 no . .
H30 H32A 2.3413 no . .
H30 H32B 2.8531 no . .
H30 H32C 2.3484 no . .
H30 H33 3.4803 no . .
H31A H32B 2.5589 no . .
H31A H32C 2.9731 no . .
H31A H33 2.0935 no . .
H31A H34B 3.1003 no . .
H31B H32C 3.5898 no . .
H31B H33 3.0295 no . .
H31B H34B 2.9192 no . .
H31C H32A 3.5919 no . .
H31C H32B 3.0353 no . .
H31C H32C 2.5274 no . .
H31C H33 3.4932 no . .
H32A H33 3.4081 no . .
H32A H35A 2.8826 no . .
H32B H33 2.3882 no . .
H32B H35A 2.5644 no . .
H33 H34A 2.8580 no . .
H33 H34B 2.3741 no . .
H33 H34C 2.3308 no . .
H33 H35A 2.3163 no . .
H33 H35B 2.8530 no . .
H33 H35C 2.3792 no . .
H34A H35B 2.6011 no . .
H34A H35C 2.9191 no . .
H34B H35C 3.5886 no . .
H34C H35B 3.1225 no . .
H34C H35C 2.5367 no . .
Cl1 H7 2.8316 no . 1_655
Cl1 H8C 3.3634 no . 1_655
Cl1 H9C 3.1295 no . 1_655
Cl1 H10 2.8510 no . 1_655
Cl1 H11C 3.4525 no . 1_655
Cl1 H12C 3.2363 no . 1_655
Cl1 H31A 3.0057 no . .
Cl1 H33 3.0504 no . .
Cl2 H7 3.1537 no . 2_666
Cl2 H9B 3.1311 no . 2_666
Cl2 H9C 3.5899 no . 2_666
Cl2 H10 3.2936 no . 2_666
Cl2 H12A 3.1011 no . 2_666
Cl21 H27 3.0277 no . 2_757
Cl21 H28A 3.0072 no . 2_757
Cl21 H28C 3.5803 no . 2_757
Cl21 H30 3.2130 no . 2_757
Cl21 H31B 2.9413 no . 2_757
Cl22 H13 3.1889 no . 2_667
Cl22 H14C 3.3311 no . 2_667
Cl22 H15C 2.9968 no . 2_667
Cl22 H27 2.8586 no . 1_455
Cl22 H28C 3.3303 no . 1_455
Cl22 H29C 3.2592 no . 1_455
Cl22 H30 2.8407 no . 1_455
Cl22 H31C 3.2315 no . 1_455
Cl22 H32C 3.4771 no . 1_455
Cl41 H4 3.3302 no . .
Cl41 H4 3.3302 no . 2_656
Cl41 H9A 2.9882 no . .
Cl41 H9A 2.9882 no . 2_656
Cl41 H26C 3.2379 no . 1_554
Cl41 H26C 3.2379 no . 2_657
Cl42 H4 3.4091 no . 2_656
Cl42 H5C 3.3222 no . 1_455
Cl42 H5C 3.3411 no . 2_656
Cl42 H9A 3.3354 no . .
Cl42 H24 3.3480 no . 2_657
Cl42 H26C 3.5926 no . 2_657
Cl42 H28B 3.2891 no . 1_454
C5 H28B 3.3978 no . 2_757
C5 H34C 3.0558 no . .
C6 H12A 3.1156 no . 2_666
C6 H14A 3.2013 no . 2_666
C6 H26B 3.3190 no . 1_554
C8 H25C 3.0069 no . 2_657
C8 H31A 3.4521 no . 1_455
C8 H31B 3.5132 no . 1_455
C8 H31C 3.5983 no . 1_455
C8 H34C 3.3241 no . .
C9 H41A 3.0747 no . .
C11 H31A 3.4893 no . 1_455
C11 H31C 3.4506 no . 1_455
C11 H32A 3.3620 no . 2_667
C11 H32C 3.5973 no . 1_455
C11 H35A 3.5841 no . 2_667
C11 H35C 3.0948 no . .
C12 H6B 3.5615 no . 2_666
C12 H29B 2.9192 no . 2_667
C12 H32A 3.4363 no . 2_667
C14 H6B 3.2168 no . 2_666
C14 H9B 3.2885 no . 2_666
C14 H26B 3.5451 no . 2_667
C14 H29C 3.1980 no . 2_767
C15 H32C 3.2299 no . 2_767
C15 H35C 3.5514 no . .
C25 H8B 3.4704 no . 2_657
C25 H8C 3.0122 no . 2_657
C25 H31B 3.3834 no . 2_757
C25 H34B 3.2978 no . 2_757
C26 H6C 3.4266 no . 1_556
C26 H14A 3.5632 no . 2_667
C26 H14C 3.5829 no . 2_667
C28 H5A 3.3154 no . 2_757
C28 H41B 2.7941 no . 1_656
C29 H12B 3.4477 no . 2_667
C29 H12C 3.5885 no . 2_667
C29 H14C 3.1952 no . 2_767
C31 H8A 3.3790 no . 1_655
C31 H8C 3.1435 no . 1_655
C31 H11B 3.4142 no . 1_655
C31 H11C 3.4809 no . 1_655
C32 H11C 3.3545 no . 1_655
C32 H11C 3.5100 no . 2_667
C32 H15C 3.2649 no . 2_767
C32 H32B 3.5074 no . 2_767
C34 H5A 3.0632 no . .
C34 H8A 3.3556 no . .
C34 H25A 3.2932 no . 2_757
C34 H28A 3.1071 no . 2_757
C35 H11A 3.5809 no . 2_667
C35 H11B 3.1271 no . .
C35 H15B 3.2350 no . .
C41 H4 3.4608 no . 2_656
C41 H9A 2.9591 no . .
C41 H26C 3.0170 no . 1_554
C41 H28B 3.0800 no . 1_454
C41 H28C 3.1881 no . 1_454
H4 Cl41 3.3302 no . .
H4 Cl42 3.4091 no . 2_656
H4 C41 3.4608 no . 2_656
H4 H41A 3.5898 no . .
H4 H41B 3.1505 no . 2_656
H5A C28 3.3154 no . 2_757
H5A C34 3.0632 no . .
H5A H28A 3.0619 no . 2_757
H5A H28B 2.7725 no . 2_757
H5A H34A 3.4793 no . .
H5A H34B 2.9543 no . .
H5A H34C 2.3809 no . .
H5A H41B 3.4680 no . 2_656
H5B H9C 3.0974 no . 1_655
H5B H34B 3.4536 no . .
H5B H34C 2.8959 no . .
H5C Cl42 3.3222 no . 1_655
H5C Cl42 3.3411 no . 2_656
H5C H9C 3.3476 no . 1_655
H5C H28B 3.1336 no . 2_757
H6A H12A 2.9340 no . 2_666
H6B C12 3.5615 no . 2_666
H6B C14 3.2168 no . 2_666
H6B H12A 2.6689 no . 2_666
H6B H14A 2.2483 no . 2_666
H6B H14B 3.5575 no . 2_666
H6B H26B 3.0425 no . 1_554
H6C C26 3.4266 no . 1_554
H6C H12A 3.2459 no . 2_666
H6C H14A 3.4798 no . 2_666
H6C H24 3.5698 no . 1_554
H6C H26B 2.7040 no . 1_554
H6C H26C 3.3806 no . 1_554
H6C H29A 2.7750 no . 1_554
H7 Cl1 2.8316 no . 1_455
H7 Cl2 3.1537 no . 2_666
H8A C31 3.3790 no . 1_455
H8A C34 3.3556 no . .
H8A H31A 3.2306 no . 1_455
H8A H31B 3.3305 no . 1_455
H8A H31C 3.0166 no . 1_455
H8A H34A 3.2824 no . .
H8A H34C 2.5907 no . .
H8A H35C 3.2909 no . .
H8B C25 3.4704 no . 2_657
H8B H25B 3.3450 no . 2_657
H8B H25C 2.7525 no . 2_657
H8B H28C 3.5655 no . 2_757
H8B H34C 3.2388 no . .
H8B H41B 3.2173 no . 2_656
H8C Cl1 3.3634 no . 1_455
H8C C25 3.0122 no . 2_657
H8C C31 3.1435 no . 1_455
H8C H25A 3.0672 no . 2_657
H8C H25B 3.0986 no . 2_657
H8C H25C 2.4088 no . 2_657
H8C H31A 2.8096 no . 1_455
H8C H31B 2.8470 no . 1_455
H8C H31C 3.2650 no . 1_455
H9A Cl41 2.9882 no . .
H9A Cl42 3.3354 no . .
H9A C41 2.9591 no . .
H9A H25C 3.2870 no . 2_657
H9A H41A 2.4595 no . .
H9B Cl2 3.1311 no . 2_666
H9B C14 3.2885 no . 2_666
H9B H14A 2.9114 no . 2_666
H9B H14B 2.9871 no . 2_666
H9B H14C 3.4490 no . 2_666
H9B H41A 2.9777 no . .
H9C Cl1 3.1295 no . 1_455
H9C Cl2 3.5899 no . 2_666
H9C H5B 3.0974 no . 1_455
H9C H5C 3.3476 no . 1_455
H9C H25C 3.3989 no . 2_657
H9C H41A 3.3455 no . .
H10 Cl1 2.8510 no . 1_455
H10 Cl2 3.2936 no . 2_666
H11A C35 3.5809 no . 2_667
H11A H32A 3.0892 no . 2_667
H11A H35A 2.7377 no . 2_667
H11A H35C 3.1785 no . .
H11B C31 3.4142 no . 1_455
H11B C35 3.1271 no . .
H11B H31A 3.1552 no . 1_455
H11B H31C 2.7882 no . 1_455
H11B H32C 3.4690 no . 1_455
H11B H35A 3.4626 no . .
H11B H35B 3.3505 no . .
H11B H35C 2.2437 no . .
H11C Cl1 3.4525 no . 1_455
H11C C31 3.4809 no . 1_455
H11C C32 3.3545 no . 1_455
H11C C32 3.5100 no . 2_667
H11C H31A 2.9593 no . 1_455
H11C H31C 3.2211 no . 1_455
H11C H32A 2.8170 no . 2_667
H11C H32B 2.8511 no . 1_455
H11C H32B 3.4514 no . 2_667
H11C H32C 3.0378 no . 1_455
H12A Cl2 3.1011 no . 2_666
H12A C6 3.1156 no . 2_666
H12A H6A 2.9340 no . 2_666
H12A H6B 2.6689 no . 2_666
H12A H6C 3.2459 no . 2_666
H12A H26B 3.3975 no . 2_667
H12A H29B 3.0617 no . 2_667
H12B C29 3.4477 no . 2_667
H12B H26B 2.9779 no . 2_667
H12B H29B 2.5249 no . 2_667
H12B H32A 3.0389 no . 2_667
H12C Cl1 3.2363 no . 1_455
H12C C29 3.5885 no . 2_667
H12C H15A 3.1385 no . 1_455
H12C H15C 3.3017 no . 1_455
H12C H29B 2.7007 no . 2_667
H12C H32A 3.0309 no . 2_667
H13 Cl22 3.1889 no . 2_667
H13 H26A 3.4568 no . 2_667
H13 H26B 3.4247 no . 2_667
H14A C6 3.2013 no . 2_666
H14A C26 3.5632 no . 2_667
H14A H6B 2.2483 no . 2_666
H14A H6C 3.4798 no . 2_666
H14A H9B 2.9114 no . 2_666
H14A H26A 3.5780 no . 2_667
H14A H26B 2.9651 no . 2_667
H14B H6B 3.5575 no . 2_666
H14B H9B 2.9871 no . 2_666
H14B H29C 3.3949 no . 2_767
H14C Cl22 3.3311 no . 2_667
H14C C26 3.5829 no . 2_667
H14C C29 3.1952 no . 2_767
H14C H9B 3.4490 no . 2_666
H14C H26A 3.2286 no . 2_667
H14C H26B 3.3801 no . 2_667
H14C H26C 3.5574 no . 2_667
H14C H29B 3.4063 no . 2_767
H14C H29C 2.2775 no . 2_767
H14C H41A 3.3339 no . 2_666
H15A H12C 3.1385 no . 1_655
H15A H33 3.4767 no . .
H15A H35C 3.5406 no . .
H15B C35 3.2350 no . .
H15B H32C 3.0404 no . 2_767
H15B H33 3.5367 no . .
H15B H35A 2.8519 no . .
H15B H35C 2.7816 no . .
H15C Cl22 2.9968 no . 2_667
H15C C32 3.2649 no . 2_767
H15C H12C 3.3017 no . 1_655
H15C H29B 3.3623 no . 2_767
H15C H29C 3.2342 no . 2_767
H15C H32A 3.0945 no . 2_767
H15C H32C 2.6021 no . 2_767
H24 Cl42 3.3480 no . 2_657
H24 H6C 3.5698 no . 1_556
H25A C34 3.2932 no . 2_757
H25A H8C 3.0672 no . 2_657
H25A H31B 2.9342 no . 2_757
H25A H34B 2.3229 no . 2_757
H25B H8B 3.3450 no . 2_657
H25B H8C 3.0986 no . 2_657
H25B H31B 3.0836 no . 2_757
H25C C8 3.0069 no . 2_657
H25C H8B 2.7525 no . 2_657
H25C H8C 2.4088 no . 2_657
H25C H9A 3.2870 no . 2_657
H25C H9C 3.3989 no . 2_657
H26A H13 3.4568 no . 2_667
H26A H14A 3.5780 no . 2_667
H26A H14C 3.2286 no . 2_667
H26A H28C 3.3069 no . 1_455
H26B C6 3.3190 no . 1_556
H26B C14 3.5451 no . 2_667
H26B H6B 3.0425 no . 1_556
H26B H6C 2.7040 no . 1_556
H26B H12A 3.3975 no . 2_667
H26B H12B 2.9779 no . 2_667
H26B H13 3.4247 no . 2_667
H26B H14A 2.9651 no . 2_667
H26B H14C 3.3801 no . 2_667
H26C Cl41 3.2379 no . 1_556
H26C Cl42 3.5926 no . 2_657
H26C C41 3.0170 no . 1_556
H26C H6C 3.3806 no . 1_556
H26C H14C 3.5574 no . 2_667
H26C H28C 3.4698 no . 1_455
H26C H41A 2.7597 no . 1_556
H26C H41B 2.8157 no . 1_556
H27 Cl21 3.0277 no . 2_757
H27 Cl22 2.8586 no . 1_655
H28A Cl21 3.0072 no . 2_757
H28A C34 3.1071 no . 2_757
H28A H5A 3.0619 no . 2_757
H28A H34A 2.7921 no . 2_757
H28A H34B 2.7510 no . 2_757
H28A H34C 3.2873 no . 2_757
H28A H41B 3.4574 no . 1_656
H28B Cl42 3.2891 no . 1_656
H28B C5 3.3978 no . 2_757
H28B C41 3.0800 no . 1_656
H28B H5A 2.7725 no . 2_757
H28B H5C 3.1336 no . 2_757
H28B H41A 3.3990 no . 1_656
H28B H41B 2.3856 no . 1_656
H28C Cl21 3.5803 no . 2_757
H28C Cl22 3.3303 no . 1_655
H28C C41 3.1881 no . 1_656
H28C H8B 3.5655 no . 2_757
H28C H26A 3.3069 no . 1_655
H28C H26C 3.4698 no . 1_655
H28C H41A 3.2634 no . 1_656
H28C H41B 2.3497 no . 1_656
H29A H6C 2.7750 no . 1_556
H29A H41A 3.3644 no . 1_656
H29A H41B 3.5695 no . 1_656
H29B C12 2.9192 no . 2_667
H29B H12A 3.0617 no . 2_667
H29B H12B 2.5249 no . 2_667
H29B H12C 2.7007 no . 2_667
H29B H14C 3.4063 no . 2_767
H29B H15C 3.3623 no . 2_767
H29C Cl22 3.2592 no . 1_655
H29C C14 3.1980 no . 2_767
H29C H14B 3.3949 no . 2_767
H29C H14C 2.2775 no . 2_767
H29C H15C 3.2342 no . 2_767
H29C H41A 3.0798 no . 1_656
H29C H41B 3.4185 no . 1_656
H30 Cl21 3.2130 no . 2_757
H30 Cl22 2.8407 no . 1_655
H31A Cl1 3.0057 no . .
H31A C8 3.4521 no . 1_655
H31A C11 3.4893 no . 1_655
H31A H8A 3.2306 no . 1_655
H31A H8C 2.8096 no . 1_655
H31A H11B 3.1552 no . 1_655
H31A H11C 2.9593 no . 1_655
H31B Cl21 2.9413 no . 2_757
H31B C8 3.5132 no . 1_655
H31B C25 3.3834 no . 2_757
H31B H8A 3.3305 no . 1_655
H31B H8C 2.8470 no . 1_655
H31B H25A 2.9342 no . 2_757
H31B H25B 3.0836 no . 2_757
H31C Cl22 3.2315 no . 1_655
H31C C8 3.5983 no . 1_655
H31C C11 3.4506 no . 1_655
H31C H8A 3.0166 no . 1_655
H31C H8C 3.2650 no . 1_655
H31C H11B 2.7882 no . 1_655
H31C H11C 3.2211 no . 1_655
H31C H35B 3.2212 no . 1_655
H31C H35C 3.3362 no . 1_655
H32A C11 3.3620 no . 2_667
H32A C12 3.4363 no . 2_667
H32A H11A 3.0892 no . 2_667
H32A H11C 2.8170 no . 2_667
H32A H12B 3.0389 no . 2_667
H32A H12C 3.0309 no . 2_667
H32A H15C 3.0945 no . 2_767
H32A H32B 3.5624 no . 2_767
H32B C32 3.5074 no . 2_767
H32B H11C 2.8511 no . 1_655
H32B H11C 3.4514 no . 2_667
H32B H32A 3.5624 no . 2_767
H32B H32B 3.1193 no . 2_767
H32B H32C 3.2777 no . 2_767
H32C Cl22 3.4771 no . 1_655
H32C C11 3.5973 no . 1_655
H32C C15 3.2299 no . 2_767
H32C H11B 3.4690 no . 1_655
H32C H11C 3.0378 no . 1_655
H32C H15B 3.0404 no . 2_767
H32C H15C 2.6021 no . 2_767
H32C H32B 3.2777 no . 2_767
H33 Cl1 3.0504 no . .
H33 H15A 3.4767 no . .
H33 H15B 3.5367 no . .
H34A H5A 3.4793 no . .
H34A H8A 3.2824 no . .
H34A H28A 2.7921 no . 2_757
H34B C25 3.2978 no . 2_757
H34B H5A 2.9543 no . .
H34B H5B 3.4536 no . .
H34B H25A 2.3229 no . 2_757
H34B H28A 2.7510 no . 2_757
H34C C5 3.0558 no . .
H34C C8 3.3241 no . .
H34C H5A 2.3809 no . .
H34C H5B 2.8959 no . .
H34C H8A 2.5907 no . .
H34C H8B 3.2388 no . .
H34C H28A 3.2873 no . 2_757
H35A C11 3.5841 no . 2_667
H35A H11A 2.7377 no . 2_667
H35A H11B 3.4626 no . .
H35A H15B 2.8519 no . .
H35B H11B 3.3505 no . .
H35B H31C 3.2212 no . 1_455
H35C C11 3.0948 no . .
H35C C15 3.5514 no . .
H35C H8A 3.2909 no . .
H35C H11A 3.1785 no . .
H35C H11B 2.2437 no . .
H35C H15A 3.5406 no . .
H35C H15B 2.7816 no . .
H35C H31C 3.3362 no . 1_455
H41A C9 3.0747 no . .
H41A H4 3.5898 no . .
H41A H9A 2.4595 no . .
H41A H9B 2.9777 no . .
H41A H9C 3.3455 no . .
H41A H14C 3.3339 no . 2_666
H41A H26C 2.7597 no . 1_554
H41A H28B 3.3990 no . 1_454
H41A H28C 3.2634 no . 1_454
H41A H29A 3.3644 no . 1_454
H41A H29C 3.0798 no . 1_454
H41B C28 2.7941 no . 1_454
H41B H4 3.1505 no . 2_656
H41B H5A 3.4680 no . 2_656
H41B H8B 3.2173 no . 2_656
H41B H26C 2.8157 no . 1_554
H41B H28A 3.4574 no . 1_454
H41B H28B 2.3856 no . 1_454
H41B H28C 2.3497 no . 1_454
H41B H29A 3.5695 no . 1_454
H41B H29C 3.4185 no . 1_454

#==============================================================================

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.



#==============================================================================
#     End of CIF
#==============================================================================
_chemical_name_systematic        
'dichloro-[bis(diisopropylamino)cyclopropenylidene] palladium dimer'
_chemical_name_common            '[PdCl2(BAC)]2'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: dichloromethane/Pentane'
####################################################################### 
# 
# 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_4
_database_code_depnum_ccdc_archive 'CCDC 1012890'
_audit_update_record             
;
2014-07-08 deposited with the CCDC.
2015-01-15 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C15 H28 Au Cl N2'
_chemical_formula_moiety         'C15 H28 Au Cl N2'
_chemical_formula_weight         468.82
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 1/2-X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 1/2+X,1/2-Y,1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   11.3202(7)
_cell_length_b                   12.8913(10)
_cell_length_c                   12.5373(10)
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.2151(19)
_cell_angle_gamma                90.0000
_cell_volume                     1829.6(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6599
_cell_measurement_theta_min      1.58
_cell_measurement_theta_max      25.35
_cell_measurement_temperature    173
#------------------------------------------------------------------------------
_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.150
_exptl_crystal_density_diffrn    1.702
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             912.00
_exptl_absorpt_coefficient_mu    8.206
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.223
_exptl_absorpt_correction_T_max  0.292

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      173
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 5.811
_diffrn_reflns_number            21959
_diffrn_reflns_av_R_equivalents  0.0313
_diffrn_reflns_theta_min         2.266
_diffrn_reflns_theta_max         25.389
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       14
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total             3368
_reflns_number_gt                3212
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0134
_refine_ls_wR_factor_ref         0.0343
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         3368
_refine_ls_number_parameters     180
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0195P)²+0.1143P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.003
_refine_diff_density_max         0.31
_refine_diff_density_min         -0.68
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
Au Au -2.0133 8.8022
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Cl Cl 0.1484 0.1585
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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_multiplicity
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.57108(2) 0.79381(2) 0.87397(2) 0.02500(4) Uani 1 4 0 d . . .
Cl1 Cl 0.71921(6) 0.91411(5) 0.87739(4) 0.04249(15) Uani 1 4 0 d . . .
N1 N 0.31496(15) 0.60936(13) 1.02367(13) 0.0263(4) Uani 1 4 0 d . . .
N2 N 0.32966(15) 0.58456(13) 0.72824(13) 0.0251(4) Uani 1 4 0 d . . .
C1 C 0.4427(2) 0.69048(15) 0.87303(17) 0.0250(4) Uani 1 4 0 d . . .
C2 C 0.36113(17) 0.63306(15) 0.93007(15) 0.0234(4) Uani 1 4 0 d . . .
C3 C 0.36657(17) 0.62414(15) 0.81993(15) 0.0230(4) Uani 1 4 0 d . . .
C4 C 0.3609(2) 0.66195(19) 1.12092(17) 0.0312(5) Uani 1 4 0 d . . .
C5 C 0.3427(2) 0.77864(18) 1.1153(2) 0.0377(6) Uani 1 4 0 d . . .
C6 C 0.4897(2) 0.6339(2) 1.1401(2) 0.0447(6) Uani 1 4 0 d . . .
C7 C 0.21189(19) 0.53917(17) 1.03250(16) 0.0295(5) Uani 1 4 0 d . . .
C8 C 0.1037(2) 0.5994(2) 1.0686(2) 0.0437(6) Uani 1 4 0 d . . .
C9 C 0.2390(3) 0.44789(19) 1.1043(2) 0.0460(6) Uani 1 4 0 d . . .
C10 C 0.2321(2) 0.50839(17) 0.72425(17) 0.0311(5) Uani 1 4 0 d . . .
C11 C 0.1151(2) 0.5602(2) 0.6994(3) 0.0530(7) Uani 1 4 0 d . . .
C12 C 0.2580(2) 0.42138(18) 0.64613(19) 0.0403(6) Uani 1 4 0 d . . .
C13 C 0.3764(2) 0.62864(18) 0.62736(16) 0.0302(5) Uani 1 4 0 d . . .
C14 C 0.3477(2) 0.74381(19) 0.61871(19) 0.0397(6) Uani 1 4 0 d . . .
C15 C 0.5074(2) 0.6068(2) 0.6170(2) 0.0412(6) Uani 1 4 0 d . . .
H4 H 0.31464 0.6356 1.18307 0.0375 Uiso 1 4 0 calc R . .
H5A H 0.25976 0.79351 1.09854 0.0453 Uiso 1 4 0 calc R . .
H5B H 0.3932 0.80779 1.05947 0.0453 Uiso 1 4 0 calc R . .
H5C H 0.36335 0.80986 1.18412 0.0453 Uiso 1 4 0 calc R . .
H6A H 0.53741 0.65833 1.08002 0.0536 Uiso 1 4 0 calc R . .
H6B H 0.49734 0.55842 1.14645 0.0536 Uiso 1 4 0 calc R . .
H6C H 0.51738 0.66684 1.206 0.0536 Uiso 1 4 0 calc R . .
H7 H 0.19476 0.51125 0.95965 0.0354 Uiso 1 4 0 calc R . .
H8A H 0.08663 0.65477 1.01719 0.0524 Uiso 1 4 0 calc R . .
H8B H 0.11888 0.62988 1.13891 0.0524 Uiso 1 4 0 calc R . .
H8C H 0.0358 0.55245 1.07285 0.0524 Uiso 1 4 0 calc R . .
H9A H 0.25271 0.4726 1.17719 0.0552 Uiso 1 4 0 calc R . .
H9B H 0.30987 0.41225 1.07849 0.0552 Uiso 1 4 0 calc R . .
H9C H 0.17211 0.39967 1.10362 0.0552 Uiso 1 4 0 calc R . .
H10 H 0.22552 0.47663 0.79676 0.0373 Uiso 1 4 0 calc R . .
H11A H 0.11667 0.58802 0.62671 0.0636 Uiso 1 4 0 calc R . .
H11B H 0.10162 0.61683 0.75008 0.0636 Uiso 1 4 0 calc R . .
H11C H 0.05122 0.50921 0.70545 0.0636 Uiso 1 4 0 calc R . .
H12A H 0.33902 0.39669 0.65697 0.0484 Uiso 1 4 0 calc R . .
H12B H 0.24902 0.44715 0.57301 0.0484 Uiso 1 4 0 calc R . .
H12C H 0.20261 0.36413 0.65799 0.0484 Uiso 1 4 0 calc R . .
H13 H 0.33539 0.59263 0.56705 0.0362 Uiso 1 4 0 calc R . .
H14A H 0.39006 0.78188 0.67466 0.0476 Uiso 1 4 0 calc R . .
H14B H 0.26247 0.75406 0.62727 0.0476 Uiso 1 4 0 calc R . .
H14C H 0.37208 0.76958 0.54862 0.0476 Uiso 1 4 0 calc R . .
H15A H 0.55035 0.64181 0.67468 0.0494 Uiso 1 4 0 calc R . .
H15B H 0.53552 0.63261 0.54804 0.0494 Uiso 1 4 0 calc R . .
H15C H 0.5212 0.53187 0.62145 0.0494 Uiso 1 4 0 calc R . .



#==============================================================================
_computing_data_collection       'CrystalClear-SM Expert 2.1 b28 (Rigaku, 2013)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.1 b28'
_computing_data_reduction        'CrystalClear-SM Expert 2.1 b28'
_computing_structure_solution    'SHELXS2013 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2013)'
_computing_molecular_graphics    'CrystalStructure 4.1'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Au1 Cl1 2.2843(7) yes . .
Au1 C1 1.971(2) yes . .
N1 C2 1.322(3) yes . .
N1 C4 1.487(3) yes . .
N1 C7 1.481(3) yes . .
N2 C3 1.324(3) yes . .
N2 C10 1.479(3) yes . .
N2 C13 1.486(3) yes . .
C1 C2 1.385(3) yes . .
C1 C3 1.383(3) yes . .
C2 C3 1.387(3) yes . .
C4 C5 1.520(3) yes . .
C4 C6 1.520(3) yes . .
C7 C8 1.521(3) yes . .
C7 C9 1.512(3) yes . .
C10 C11 1.515(3) yes . .
C10 C12 1.518(3) yes . .
C13 C14 1.524(3) yes . .
C13 C15 1.516(3) yes . .
C4 H4 1.000 no . .
C5 H5A 0.980 no . .
C5 H5B 0.980 no . .
C5 H5C 0.980 no . .
C6 H6A 0.980 no . .
C6 H6B 0.980 no . .
C6 H6C 0.980 no . .
C7 H7 1.000 no . .
C8 H8A 0.980 no . .
C8 H8B 0.980 no . .
C8 H8C 0.980 no . .
C9 H9A 0.980 no . .
C9 H9B 0.980 no . .
C9 H9C 0.980 no . .
C10 H10 1.000 no . .
C11 H11A 0.980 no . .
C11 H11B 0.980 no . .
C11 H11C 0.980 no . .
C12 H12A 0.980 no . .
C12 H12B 0.980 no . .
C12 H12C 0.980 no . .
C13 H13 1.000 no . .
C14 H14A 0.980 no . .
C14 H14B 0.980 no . .
C14 H14C 0.980 no . .
C15 H15A 0.980 no . .
C15 H15B 0.980 no . .
C15 H15C 0.980 no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
Cl1 Au1 C1 179.22(6) yes . . .
C2 N1 C4 118.95(17) yes . . .
C2 N1 C7 121.45(16) yes . . .
C4 N1 C7 119.37(16) yes . . .
C3 N2 C10 121.24(17) yes . . .
C3 N2 C13 118.65(17) yes . . .
C10 N2 C13 119.57(16) yes . . .
Au1 C1 C2 148.35(16) yes . . .
Au1 C1 C3 151.48(17) yes . . .
C2 C1 C3 60.16(14) yes . . .
N1 C2 C1 148.06(19) yes . . .
N1 C2 C3 152.06(19) yes . . .
C1 C2 C3 59.87(14) yes . . .
N2 C3 C1 148.24(19) yes . . .
N2 C3 C2 151.79(19) yes . . .
C1 C3 C2 59.97(14) yes . . .
N1 C4 C5 111.46(18) yes . . .
N1 C4 C6 110.68(19) yes . . .
C5 C4 C6 111.9(2) yes . . .
N1 C7 C8 110.24(18) yes . . .
N1 C7 C9 111.20(18) yes . . .
C8 C7 C9 112.50(19) yes . . .
N2 C10 C11 111.52(19) yes . . .
N2 C10 C12 111.50(18) yes . . .
C11 C10 C12 111.3(2) yes . . .
N2 C13 C14 110.90(18) yes . . .
N2 C13 C15 110.72(18) yes . . .
C14 C13 C15 112.5(2) yes . . .
N1 C4 H4 107.532 no . . .
C5 C4 H4 107.524 no . . .
C6 C4 H4 107.525 no . . .
C4 C5 H5A 109.471 no . . .
C4 C5 H5B 109.471 no . . .
C4 C5 H5C 109.474 no . . .
H5A C5 H5B 109.470 no . . .
H5A C5 H5C 109.470 no . . .
H5B C5 H5C 109.470 no . . .
C4 C6 H6A 109.467 no . . .
C4 C6 H6B 109.477 no . . .
C4 C6 H6C 109.474 no . . .
H6A C6 H6B 109.470 no . . .
H6A C6 H6C 109.464 no . . .
H6B C6 H6C 109.475 no . . .
N1 C7 H7 107.563 no . . .
C8 C7 H7 107.565 no . . .
C9 C7 H7 107.554 no . . .
C7 C8 H8A 109.469 no . . .
C7 C8 H8B 109.473 no . . .
C7 C8 H8C 109.474 no . . .
H8A C8 H8B 109.466 no . . .
H8A C8 H8C 109.472 no . . .
H8B C8 H8C 109.474 no . . .
C7 C9 H9A 109.464 no . . .
C7 C9 H9B 109.472 no . . .
C7 C9 H9C 109.478 no . . .
H9A C9 H9B 109.471 no . . .
H9A C9 H9C 109.467 no . . .
H9B C9 H9C 109.475 no . . .
N2 C10 H10 107.411 no . . .
C11 C10 H10 107.412 no . . .
C12 C10 H10 107.405 no . . .
C10 C11 H11A 109.471 no . . .
C10 C11 H11B 109.464 no . . .
C10 C11 H11C 109.474 no . . .
H11A C11 H11B 109.472 no . . .
H11A C11 H11C 109.476 no . . .
H11B C11 H11C 109.470 no . . .
C10 C12 H12A 109.471 no . . .
C10 C12 H12B 109.477 no . . .
C10 C12 H12C 109.472 no . . .
H12A C12 H12B 109.473 no . . .
H12A C12 H12C 109.469 no . . .
H12B C12 H12C 109.465 no . . .
N2 C13 H13 107.481 no . . .
C14 C13 H13 107.476 no . . .
C15 C13 H13 107.476 no . . .
C13 C14 H14A 109.474 no . . .
C13 C14 H14B 109.471 no . . .
C13 C14 H14C 109.475 no . . .
H14A C14 H14B 109.477 no . . .
H14A C14 H14C 109.465 no . . .
H14B C14 H14C 109.464 no . . .
C13 C15 H15A 109.469 no . . .
C13 C15 H15B 109.476 no . . .
C13 C15 H15C 109.472 no . . .
H15A C15 H15B 109.467 no . . .
H15A C15 H15C 109.471 no . . .
H15B C15 H15C 109.472 no . . .

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_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
C2 N1 C4 C5 61.1(2) no . . . .
C2 N1 C4 C6 -64.1(2) no . . . .
C4 N1 C2 C1 0.7(4) no . . . .
C4 N1 C2 C3 -177.2(3) no . . . .
C2 N1 C7 C8 -111.01(19) no . . . .
C2 N1 C7 C9 123.51(18) no . . . .
C7 N1 C2 C1 175.1(3) no . . . .
C7 N1 C2 C3 -2.8(5) no . . . .
C4 N1 C7 C8 63.4(2) no . . . .
C4 N1 C7 C9 -62.1(2) no . . . .
C7 N1 C4 C5 -113.38(18) no . . . .
C7 N1 C4 C6 121.41(18) no . . . .
C3 N2 C10 C11 96.6(2) no . . . .
C3 N2 C10 C12 -138.27(17) no . . . .
C10 N2 C3 C1 -179.3(3) no . . . .
C10 N2 C3 C2 0.0(5) no . . . .
C3 N2 C13 C14 -59.3(2) no . . . .
C3 N2 C13 C15 66.4(2) no . . . .
C13 N2 C3 C1 -7.7(4) no . . . .
C13 N2 C3 C2 171.6(3) no . . . .
C10 N2 C13 C14 112.40(18) no . . . .
C10 N2 C13 C15 -121.93(18) no . . . .
C13 N2 C10 C11 -74.9(2) no . . . .
C13 N2 C10 C12 50.2(2) no . . . .
Au1 C1 C2 N1 0.0(6) no . . . .
Au1 C1 C2 C3 178.9(3) no . . . .
Au1 C1 C3 N2 0.8(6) no . . . .
Au1 C1 C3 C2 -178.8(4) no . . . .
C2 C1 C3 N2 179.6(4) no . . . .
C2 C1 C3 C2 0.00(9) no . . . .
C3 C1 C2 N1 -178.9(4) no . . . .
C3 C1 C2 C3 0.00(9) no . . . .
N1 C2 C3 N2 -0.9(7) no . . . .
N1 C2 C3 C1 178.7(4) no . . . .
C1 C2 C3 N2 -179.6(4) no . . . .
C1 C2 C3 C1 0.00(10) no . . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
C1 C4 3.267(3) no . .
C1 C5 3.438(3) no . .
C1 C6 3.465(3) no . .
C1 C13 3.266(3) no . .
C1 C14 3.431(3) no . .
C1 C15 3.468(3) no . .
C2 C5 2.993(3) no . .
C2 C6 3.003(3) no . .
C2 C8 3.426(3) no . .
C2 C9 3.521(3) no . .
C2 C10 3.369(3) no . .
C3 C7 3.377(3) no . .
C3 C11 3.322(3) no . .
C3 C14 2.964(3) no . .
C3 C15 3.017(3) no . .
C4 C8 3.090(3) no . .
C4 C9 3.092(4) no . .
C5 C7 3.576(3) no . .
C10 C14 3.562(3) no . .
C11 C13 3.220(3) no . .
C12 C13 2.999(3) no . .
C8 C14 3.590(4) no . 4_465
C14 C8 3.590(4) no . 4_564
Au1 H5B 3.0873 no . .
Au1 H6A 3.1427 no . .
Au1 H14A 3.2293 no . .
Au1 H15A 3.1832 no . .
N1 H5A 2.6290 no . .
N1 H5B 2.7434 no . .
N1 H5C 3.3195 no . .
N1 H6A 2.6880 no . .
N1 H6B 2.6532 no . .
N1 H6C 3.3145 no . .
N1 H8A 2.6511 no . .
N1 H8B 2.6662 no . .
N1 H8C 3.3045 no . .
N1 H9A 2.7055 no . .
N1 H9B 2.6330 no . .
N1 H9C 3.3074 no . .
N1 H10 3.4676 no . .
N2 H7 3.4170 no . .
N2 H11A 2.7226 no . .
N2 H11B 2.6301 no . .
N2 H11C 3.3096 no . .
N2 H12A 2.5838 no . .
N2 H12B 2.7830 no . .
N2 H12C 3.3030 no . .
N2 H14A 2.7189 no . .
N2 H14B 2.6360 no . .
N2 H14C 3.3165 no . .
N2 H15A 2.6925 no . .
N2 H15B 3.3103 no . .
N2 H15C 2.6414 no . .
C1 H5B 2.8416 no . .
C1 H6A 2.8345 no . .
C1 H14A 2.8138 no . .
C1 H15A 2.8434 no . .
C2 H4 3.2174 no . .
C2 H5A 3.1740 no . .
C2 H5B 2.7988 no . .
C2 H6A 2.7558 no . .
C2 H6B 3.2606 no . .
C2 H7 2.4810 no . .
C2 H8A 3.3095 no . .
C2 H9B 3.4511 no . .
C2 H10 3.0327 no . .
C3 H7 2.9991 no . .
C3 H10 2.4993 no . .
C3 H11B 3.1228 no . .
C3 H12A 3.5866 no . .
C3 H13 3.2145 no . .
C3 H14A 2.7434 no . .
C3 H14B 3.1633 no . .
C3 H15A 2.7793 no . .
C3 H15C 3.2717 no . .
C4 H7 3.3722 no . .
C4 H8A 3.3631 no . .
C4 H8B 2.7810 no . .
C4 H9A 2.8219 no . .
C4 H9B 3.3131 no . .
C5 H6A 2.7325 no . .
C5 H6B 3.3574 no . .
C5 H6C 2.6954 no . .
C5 H8A 3.5266 no . .
C5 H8B 3.1922 no . .
C6 H5A 3.3571 no . .
C6 H5B 2.6891 no . .
C6 H5C 2.7392 no . .
C6 H9A 3.4273 no . .
C6 H9B 3.5905 no . .
C7 H4 2.5388 no . .
C7 H5A 3.4243 no . .
C7 H6B 3.5369 no . .
C7 H10 3.0680 no . .
C8 H4 2.8206 no . .
C8 H5A 3.0852 no . .
C8 H9A 2.7122 no . .
C8 H9B 3.3591 no . .
C8 H9C 2.7242 no . .
C9 H4 2.7492 no . .
C9 H6B 3.2938 no . .
C9 H8A 3.3566 no . .
C9 H8B 2.7472 no . .
C9 H8C 2.6941 no . .
C10 H7 2.9832 no . .
C10 H13 2.5394 no . .
C10 H14B 3.4102 no . .
C10 H15C 3.5349 no . .
C11 H7 3.4399 no . .
C11 H12A 3.3410 no . .
C11 H12B 2.6368 no . .
C11 H12C 2.7646 no . .
C11 H13 3.0300 no . .
C11 H14B 3.1402 no . .
C12 H11A 2.6889 no . .
C12 H11B 3.3462 no . .
C12 H11C 2.7067 no . .
C12 H13 2.5751 no . .
C12 H15C 3.3181 no . .
C13 H10 3.3608 no . .
C13 H11A 2.9863 no . .
C13 H11B 3.4787 no . .
C13 H12A 3.0428 no . .
C13 H12B 2.8302 no . .
C14 H11A 3.2992 no . .
C14 H15A 2.7336 no . .
C14 H15B 2.7157 no . .
C14 H15C 3.3650 no . .
C15 H12A 3.3512 no . .
C15 H14A 2.7186 no . .
C15 H14B 3.3636 no . .
C15 H14C 2.7342 no . .
H4 H5A 2.3766 no . .
H4 H5B 2.8513 no . .
H4 H5C 2.3131 no . .
H4 H6A 2.8529 no . .
H4 H6B 2.3421 no . .
H4 H6C 2.3467 no . .
H4 H7 3.4970 no . .
H4 H8A 3.3178 no . .
H4 H8B 2.2833 no . .
H4 H9A 2.2163 no . .
H4 H9B 3.1641 no . .
H4 H9C 3.5824 no . .
H5A H6C 3.5996 no . .
H5A H8A 2.8399 no . .
H5A H8B 2.6935 no . .
H5B H6A 2.5378 no . .
H5B H6B 3.5922 no . .
H5B H6C 2.9382 no . .
H5C H6A 3.0694 no . .
H5C H6C 2.5517 no . .
H6B H9A 3.0082 no . .
H6B H9B 2.9609 no . .
H7 H8A 2.3342 no . .
H7 H8B 2.8534 no . .
H7 H8C 2.3566 no . .
H7 H9A 2.8467 no . .
H7 H9B 2.3520 no . .
H7 H9C 2.3230 no . .
H7 H10 2.1205 no . .
H7 H11B 3.1380 no . .
H7 H11C 3.5720 no . .
H8A H9C 3.5941 no . .
H8A H11B 3.3892 no . .
H8B H9A 2.5751 no . .
H8B H9C 3.0607 no . .
H8C H9A 2.9624 no . .
H8C H9B 3.5910 no . .
H8C H9C 2.5307 no . .
H10 H11A 2.8471 no . .
H10 H11B 2.3601 no . .
H10 H11C 2.3158 no . .
H10 H12A 2.4086 no . .
H10 H12B 2.8443 no . .
H10 H12C 2.2790 no . .
H10 H13 3.4791 no . .
H11A H12A 3.5434 no . .
H11A H12B 2.4502 no . .
H11A H12C 3.0705 no . .
H11A H13 2.5898 no . .
H11A H14B 2.7029 no . .
H11B H12B 3.5391 no . .
H11B H13 3.5230 no . .
H11B H14B 2.9727 no . .
H11C H12B 2.9050 no . .
H11C H12C 2.6070 no . .
H12A H13 2.7663 no . .
H12A H15C 2.7377 no . .
H12B H13 2.1164 no . .
H12B H15C 3.3228 no . .
H12C H13 3.4999 no . .
H13 H14A 2.8546 no . .
H13 H14B 2.3636 no . .
H13 H14C 2.3303 no . .
H13 H15A 2.8495 no . .
H13 H15B 2.3365 no . .
H13 H15C 2.3436 no . .
H14A H15A 2.5599 no . .
H14A H15B 2.9923 no . .
H14C H15A 3.0429 no . .
H14C H15B 2.5576 no . .
Au1 H8B 3.1555 no . 4_564
Au1 H9B 3.0367 no . 3_667
Au1 H11A 3.5518 no . 4_565
Au1 H11C 3.2570 no . 2_556
Au1 H12C 3.2515 no . 2_556
Cl1 H4 2.7446 no . 4_564
Cl1 H8B 3.2443 no . 4_564
Cl1 H9A 2.9298 no . 4_564
Cl1 H11A 3.3386 no . 4_565
Cl1 H11C 3.4539 no . 2_556
Cl1 H12B 3.0531 no . 4_565
Cl1 H13 2.7144 no . 4_565
Cl1 H15C 3.3076 no . 2_656
N2 H6B 3.1109 no . 3_667
C1 H6B 3.2889 no . 3_667
C1 H9B 3.1552 no . 3_667
C1 H12C 2.8043 no . 2_556
C2 H6B 3.0971 no . 3_667
C2 H12C 3.2568 no . 2_556
C3 H6B 2.8434 no . 3_667
C3 H12C 3.2036 no . 2_556
C5 H11A 3.5484 no . 4_565
C5 H12B 3.3690 no . 2_556
C5 H15A 3.5464 no . 4_465
C6 H12A 3.2177 no . 3_667
C6 H14B 3.4133 no . 4_565
C7 H8C 3.3126 no . 3_567
C8 H8C 3.0739 no . 3_567
C8 H14A 3.1595 no . 4_465
C8 H14C 3.1278 no . 4_465
C8 H15B 3.5487 no . 4_465
C9 H5C 3.4017 no . 2_547
C9 H14C 3.2437 no . 2_546
C10 H6B 3.5656 no . 3_667
C10 H14A 3.4725 no . 2_546
C11 H5B 3.5002 no . 4_464
C11 H5C 3.3105 no . 4_464
C12 H5A 3.4875 no . 2_546
C12 H5B 3.4182 no . 2_546
C12 H6C 3.3409 no . 3_667
C12 H14A 3.3345 no . 2_546
C12 H14B 3.5752 no . 2_546
C12 H15B 3.4522 no . 3_666
C14 H8A 3.2667 no . 4_564
C14 H8B 3.4834 no . 4_564
C14 H8C 3.4311 no . 4_564
C14 H9C 3.4427 no . 2_556
C14 H10 3.2901 no . 2_556
C14 H12C 3.2526 no . 2_556
C15 H5A 3.1413 no . 4_564
C15 H8A 3.4386 no . 4_564
C15 H15C 3.4968 no . 3_666
H4 Cl1 2.7446 no . 4_465
H5A C12 3.4875 no . 2_556
H5A C15 3.1413 no . 4_465
H5A H12B 2.9252 no . 2_556
H5A H12C 3.3711 no . 2_556
H5A H15A 2.6913 no . 4_465
H5A H15B 2.7820 no . 4_465
H5A H15C 3.5283 no . 4_465
H5B C11 3.5002 no . 4_565
H5B C12 3.4182 no . 2_556
H5B H11A 2.9830 no . 4_565
H5B H11B 3.4899 no . 4_565
H5B H11C 3.4771 no . 4_565
H5B H12B 2.9254 no . 2_556
H5B H12C 3.0191 no . 2_556
H5C C9 3.4017 no . 2_557
H5C C11 3.3105 no . 4_565
H5C H9A 3.0279 no . 2_557
H5C H9C 2.9311 no . 2_557
H5C H11A 3.2388 no . 4_565
H5C H11B 2.9725 no . 4_565
H5C H11C 3.1671 no . 4_565
H5C H15A 3.5991 no . 4_465
H6A H9B 2.7914 no . 3_667
H6A H10 3.5475 no . 3_667
H6A H11A 3.4403 no . 4_565
H6A H14B 2.8471 no . 4_565
H6B N2 3.1109 no . 3_667
H6B C1 3.2889 no . 3_667
H6B C2 3.0971 no . 3_667
H6B C3 2.8434 no . 3_667
H6B C10 3.5656 no . 3_667
H6B H9B 3.5924 no . 3_667
H6B H10 3.2461 no . 3_667
H6B H12A 3.1315 no . 3_667
H6B H15A 3.4630 no . 3_667
H6B H15C 3.1418 no . 3_667
H6C C12 3.3409 no . 3_667
H6C H10 3.4487 no . 3_667
H6C H11A 3.4995 no . 4_565
H6C H11B 2.9980 no . 4_565
H6C H12A 2.4988 no . 3_667
H6C H14B 3.1197 no . 4_565
H6C H15C 3.3823 no . 3_667
H7 H8C 2.7649 no . 3_567
H7 H14A 3.5339 no . 2_546
H7 H14B 3.5240 no . 2_546
H7 H14C 3.2076 no . 2_546
H8A C14 3.2667 no . 4_465
H8A C15 3.4386 no . 4_465
H8A H8C 3.2124 no . 3_567
H8A H9C 3.3663 no . 3_567
H8A H14A 3.0902 no . 4_465
H8A H14C 2.6481 no . 4_465
H8A H15A 3.3091 no . 4_465
H8A H15B 2.8282 no . 4_465
H8B Au1 3.1555 no . 4_465
H8B Cl1 3.2443 no . 4_465
H8B C14 3.4834 no . 4_465
H8B H11C 3.2800 no . 3_567
H8B H14A 2.8659 no . 4_465
H8B H14C 3.2776 no . 4_465
H8B H15A 3.0770 no . 4_465
H8B H15B 3.3993 no . 4_465
H8C C7 3.3126 no . 3_567
H8C C8 3.0739 no . 3_567
H8C C14 3.4311 no . 4_465
H8C H7 2.7649 no . 3_567
H8C H8A 3.2124 no . 3_567
H8C H8C 2.4107 no . 3_567
H8C H9C 3.2827 no . 3_567
H8C H10 3.4059 no . 3_567
H8C H11B 3.4837 no . 3_567
H8C H11C 3.0575 no . 3_567
H8C H14A 2.9880 no . 4_465
H8C H14C 2.9642 no . 4_465
H9A Cl1 2.9298 no . 4_465
H9A H5C 3.0279 no . 2_547
H9A H15A 3.2501 no . 3_667
H9A H15C 3.5886 no . 3_667
H9B Au1 3.0367 no . 3_667
H9B C1 3.1552 no . 3_667
H9B H6A 2.7914 no . 3_667
H9B H6B 3.5924 no . 3_667
H9B H14B 3.3865 no . 2_546
H9B H14C 3.1843 no . 2_546
H9B H15A 3.5397 no . 3_667
H9C C14 3.4427 no . 2_546
H9C H5C 2.9311 no . 2_547
H9C H8A 3.3663 no . 3_567
H9C H8C 3.2827 no . 3_567
H9C H14B 3.5309 no . 2_546
H9C H14C 2.5882 no . 2_546
H10 C14 3.2901 no . 2_546
H10 H6A 3.5475 no . 3_667
H10 H6B 3.2461 no . 3_667
H10 H6C 3.4487 no . 3_667
H10 H8C 3.4059 no . 3_567
H10 H14A 2.8543 no . 2_546
H10 H14B 3.0261 no . 2_546
H10 H14C 3.4812 no . 2_546
H11A Au1 3.5518 no . 4_464
H11A Cl1 3.3386 no . 4_464
H11A C5 3.5484 no . 4_464
H11A H5B 2.9830 no . 4_464
H11A H5C 3.2388 no . 4_464
H11A H6A 3.4403 no . 4_464
H11A H6C 3.4995 no . 4_464
H11B H5B 3.4899 no . 4_464
H11B H5C 2.9725 no . 4_464
H11B H6C 2.9980 no . 4_464
H11B H8C 3.4837 no . 3_567
H11C Au1 3.2570 no . 2_546
H11C Cl1 3.4539 no . 2_546
H11C H5B 3.4771 no . 4_464
H11C H5C 3.1671 no . 4_464
H11C H8B 3.2800 no . 3_567
H11C H8C 3.0575 no . 3_567
H11C H14A 3.3589 no . 2_546
H12A C6 3.2177 no . 3_667
H12A H6B 3.1315 no . 3_667
H12A H6C 2.4988 no . 3_667
H12A H14B 3.4701 no . 2_546
H12A H15B 2.9654 no . 3_666
H12B Cl1 3.0531 no . 4_464
H12B C5 3.3690 no . 2_546
H12B H5A 2.9252 no . 2_546
H12B H5B 2.9254 no . 2_546
H12B H15B 3.0557 no . 3_666
H12B H15C 3.5820 no . 3_666
H12C Au1 3.2515 no . 2_546
H12C C1 2.8043 no . 2_546
H12C C2 3.2568 no . 2_546
H12C C3 3.2036 no . 2_546
H12C C14 3.2526 no . 2_546
H12C H5A 3.3711 no . 2_546
H12C H5B 3.0191 no . 2_546
H12C H14A 2.5775 no . 2_546
H12C H14B 3.0676 no . 2_546
H13 Cl1 2.7144 no . 4_464
H13 H15B 3.5587 no . 3_666
H13 H15C 3.2902 no . 3_666
H14A C8 3.1595 no . 4_564
H14A C10 3.4725 no . 2_556
H14A C12 3.3345 no . 2_556
H14A H7 3.5339 no . 2_556
H14A H8A 3.0902 no . 4_564
H14A H8B 2.8659 no . 4_564
H14A H8C 2.9880 no . 4_564
H14A H10 2.8543 no . 2_556
H14A H11C 3.3589 no . 2_556
H14A H12C 2.5775 no . 2_556
H14B C6 3.4133 no . 4_464
H14B C12 3.5752 no . 2_556
H14B H6A 2.8471 no . 4_464
H14B H6C 3.1197 no . 4_464
H14B H7 3.5240 no . 2_556
H14B H9B 3.3865 no . 2_556
H14B H9C 3.5309 no . 2_556
H14B H10 3.0261 no . 2_556
H14B H12A 3.4701 no . 2_556
H14B H12C 3.0676 no . 2_556
H14C C8 3.1278 no . 4_564
H14C C9 3.2437 no . 2_556
H14C H7 3.2076 no . 2_556
H14C H8A 2.6481 no . 4_564
H14C H8B 3.2776 no . 4_564
H14C H8C 2.9642 no . 4_564
H14C H9B 3.1843 no . 2_556
H14C H9C 2.5882 no . 2_556
H14C H10 3.4812 no . 2_556
H15A C5 3.5464 no . 4_564
H15A H5A 2.6913 no . 4_564
H15A H5C 3.5991 no . 4_564
H15A H6B 3.4630 no . 3_667
H15A H8A 3.3091 no . 4_564
H15A H8B 3.0770 no . 4_564
H15A H9A 3.2501 no . 3_667
H15A H9B 3.5397 no . 3_667
H15B C8 3.5487 no . 4_564
H15B C12 3.4522 no . 3_666
H15B H5A 2.7820 no . 4_564
H15B H8A 2.8282 no . 4_564
H15B H8B 3.3993 no . 4_564
H15B H12A 2.9654 no . 3_666
H15B H12B 3.0557 no . 3_666
H15B H13 3.5587 no . 3_666
H15B H15C 3.0681 no . 3_666
H15C Cl1 3.3076 no . 2_646
H15C C15 3.4968 no . 3_666
H15C H5A 3.5283 no . 4_564
H15C H6B 3.1418 no . 3_667
H15C H6C 3.3823 no . 3_667
H15C H9A 3.5886 no . 3_667
H15C H12B 3.5820 no . 3_666
H15C H13 3.2902 no . 3_666
H15C H15B 3.0681 no . 3_666
H15C H15C 3.1888 no . 3_666

#==============================================================================

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.

#==============================================================================
#     End of CIF
#==============================================================================
_chemical_name_systematic        
'bis(diisopropylamino)cyclopropenylidene gold chloride '
_chemical_name_common            '[Au(Cl)(BAC)]'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: THF/Hexane'
####################################################################### 
# 
# 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_MM2
_database_code_depnum_ccdc_archive 'CCDC 1020907'
_audit_update_record             
;
2014-08-22 deposited with the CCDC.
2015-01-15 downloaded from the CCDC.
;
_audit_creation_date             2014-07-28
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2014.07.22 svn.r2960 for OlexSys, GUI svn.r4862)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        '[Au(BAC)2][OTf] '
_chemical_formula_moiety         'C30 H56 Au N4, 0.5(O6 S2), 0.5(C2 F6)'
_chemical_formula_sum            'C31 H56 Au F3 N4 O3 S'
_chemical_formula_weight         818.82
_chemical_melting_point          485
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   13.2941(6)
_cell_length_b                   9.5096(5)
_cell_length_c                   14.5324(7)
_cell_angle_alpha                90
_cell_angle_beta                 93.610(2)
_cell_angle_gamma                90
_cell_volume                     1833.56(15)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7918
_cell_measurement_temperature    100
_cell_measurement_theta_max      26.416
_cell_measurement_theta_min      2.561
_shelx_estimated_absorpt_T_max   0.880
_shelx_estimated_absorpt_T_min   0.672
_exptl_absorpt_coefficient_mu    4.118
_exptl_absorpt_correction_T_max  0.0932
_exptl_absorpt_correction_T_min  0.0363
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2008/1 (Bruker,2008) was used for absorption correction. wR2(int) was 0.1629 before and 0.0805 after correction. The Ratio of minimum to maximum transmission is 0.3895. The λ/2 correction factor is 0.0015.'
_exptl_crystal_colour            Colorless
_exptl_crystal_colour_primary    Colorless
_exptl_crystal_density_diffrn    1.483
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       Plate
_exptl_crystal_F_000             832
_exptl_crystal_size_max          0.105
_exptl_crystal_size_mid          0.083
_exptl_crystal_size_min          0.032
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0509
_diffrn_reflns_av_unetI/netI     0.0490
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            12626
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         26.417
_diffrn_reflns_theta_min         2.561
_diffrn_ambient_temperature      100
_diffrn_detector                 'Bruker Photon-100 area detector'
_diffrn_detector_area_resol_mean 10.5
_diffrn_detector_type            'CMOS area detector'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device       'four-circle KAPPA diffractometer'
_diffrn_measurement_device_type  'Bruker Photon100 Imus'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'Double Bounce Multilayer Mirror'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\mus'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3215
_reflns_number_total             3719
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.18C (Bruker, 2012)'
_computing_data_collection       'APEX2 v2013.6-2 (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.18C (Bruker, 2012)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2008)'
_refine_diff_density_max         0.895
_refine_diff_density_min         -1.243
_refine_diff_density_rms         0.140
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.201
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     204
_refine_ls_number_reflns         3719
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0441
_refine_ls_R_factor_gt           0.0377
_refine_ls_restrained_S_all      1.201
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+10.2416P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0961
_refine_ls_wR_factor_ref         0.0993
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Shared sites
{S1A, C1A}
{O1A, F1A}
{O2A, F2A}
{O3A, F3A}
3. Uiso/Uaniso restraints and constraints
Uanis(S1A) = Uanis(C1A)
Uanis(O1A) = Uanis(F1A)
Uanis(O2A) = Uanis(F2A)
Uanis(O3A) = Uanis(F3A)
4. Others
 Fixed Sof: S1A(0.5) O1A(0.5) O2A(0.5) O3A(0.5) C1A(0.5) F1A(0.5) F2A(0.5)
 F3A(0.5)
5.a Ternary CH refined with riding coordinates:
 C6(H6), C8(H8), C10(H10), C13(H13)
5.b Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C2(H2A,H2B,H2C), C7(H7A,H7B,H7C), C9(H9A,H9B,H9C), C11(H11A,
 H11B,H11C), C12(H12A,H12B,H12C), C14(H14A,H14B,H14C), C15(H15A,H15B,H15C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.5000 1.0000 1.0000 0.01666(10) Uani 1 2 d S T P . .
S1A S 0.06191(16) 0.5512(3) 1.00141(15) 0.0233(4) Uani 0.5 1 d . . . A 1
O1A O 0.1238(3) 0.4865(4) 1.0687(3) 0.0348(9) Uani 0.5 1 d . . . A 1
O2A O 0.0963(3) 0.5358(5) 0.9149(3) 0.0346(9) Uani 0.5 1 d . . . A 1
O3A O 0.0391(3) 0.6857(4) 1.0221(3) 0.0379(9) Uani 0.5 1 d . . . A 1
C1A C 0.06191(16) 0.5512(3) 1.00141(15) 0.0233(4) Uani 0.5 1 d . . . B 2
F1A F 0.1238(3) 0.4865(4) 1.0687(3) 0.0348(9) Uani 0.5 1 d . . . B 2
F2A F 0.0963(3) 0.5358(5) 0.9149(3) 0.0346(9) Uani 0.5 1 d . . . B 2
F3A F 0.0391(3) 0.6857(4) 1.0221(3) 0.0379(9) Uani 0.5 1 d . . . B 2
C1 C 0.0836(5) 1.2080(7) 0.7611(4) 0.0335(14) Uani 1 1 d . . . C 2
H1A H 0.0544 1.2678 0.8074 0.050 Uiso 1 1 calc GR . . C 2
H1B H 0.0318 1.1851 0.7125 0.050 Uiso 1 1 calc GR . . C 2
H1C H 0.1391 1.2581 0.7342 0.050 Uiso 1 1 calc GR . . C 2
N1 N 0.2150(3) 1.0998(5) 0.8663(3) 0.0184(9) Uani 1 1 d . . . C 2
C2 C 0.2185(4) 1.1282(6) 1.0370(4) 0.0272(12) Uani 1 1 d . . . C 2
H2A H 0.1644 1.0585 1.0391 0.041 Uiso 1 1 calc GR . . C 2
H2B H 0.2115 1.1981 1.0857 0.041 Uiso 1 1 calc GR . . C 2
H2C H 0.2839 1.0812 1.0463 0.041 Uiso 1 1 calc GR . . C 2
C3 C 0.3886(4) 0.9803(6) 0.9011(4) 0.0207(11) Uani 1 1 d . . . C 2
C4 C 0.3485(4) 0.9090(6) 0.8244(4) 0.0189(10) Uani 1 1 d . . . C 2
C5 C 0.2945(4) 1.0174(5) 0.8631(4) 0.0191(11) Uani 1 1 d . . . C 2
C6 C 0.2117(4) 1.2009(6) 0.9436(3) 0.0185(10) Uani 1 1 d . . . C 2
H6 H 0.1449 1.2496 0.9371 0.022 Uiso 1 1 calc R . . C 2
C7 C 0.2929(4) 1.3131(6) 0.9368(4) 0.0255(12) Uani 1 1 d . . . C 2
H7A H 0.3596 1.2693 0.9448 0.038 Uiso 1 1 calc GR . . C 2
H7B H 0.2859 1.3838 0.9850 0.038 Uiso 1 1 calc GR . . C 2
H7C H 0.2854 1.3584 0.8761 0.038 Uiso 1 1 calc GR . . C 2
C8 C 0.1230(4) 1.0741(7) 0.8060(4) 0.0260(12) Uani 1 1 d . . . C 2
H8 H 0.1420 1.0097 0.7556 0.031 Uiso 1 1 calc R . . C 2
C9 C 0.0435(5) 0.9994(6) 0.8585(5) 0.0354(15) Uani 1 1 d . . . C 2
H9A H 0.0251 1.0581 0.9103 0.053 Uiso 1 1 calc GR . . C 2
H9B H 0.0703 0.9094 0.8820 0.053 Uiso 1 1 calc GR . . C 2
H9C H -0.0164 0.9824 0.8172 0.053 Uiso 1 1 calc GR . . C 2
N8 N 0.3585(3) 0.8064(5) 0.7648(3) 0.0223(10) Uani 1 1 d . . . C 2
C10 C 0.2770(4) 0.7750(7) 0.6931(4) 0.0315(14) Uani 1 1 d . . . C 2
H10 H 0.2268 0.8532 0.6942 0.038 Uiso 1 1 calc R . . C 2
C11 C 0.2225(5) 0.6403(9) 0.7142(5) 0.049(2) Uani 1 1 d . . . C 2
H11A H 0.2704 0.5619 0.7168 0.073 Uiso 1 1 calc GR . . C 2
H11B H 0.1693 0.6225 0.6658 0.073 Uiso 1 1 calc GR . . C 2
H11C H 0.1924 0.6492 0.7738 0.073 Uiso 1 1 calc GR . . C 2
C12 C 0.3183(5) 0.7742(7) 0.5974(4) 0.0333(14) Uani 1 1 d . . . C 2
H12A H 0.3539 0.8626 0.5876 0.050 Uiso 1 1 calc GR . . C 2
H12B H 0.2624 0.7642 0.5506 0.050 Uiso 1 1 calc GR . . C 2
H12C H 0.3650 0.6952 0.5927 0.050 Uiso 1 1 calc GR . . C 2
C13 C 0.4460(4) 0.7100(6) 0.7778(4) 0.0225(11) Uani 1 1 d . . . C 2
H13 H 0.4387 0.6357 0.7292 0.027 Uiso 1 1 calc R . . C 2
C14 C 0.5440(4) 0.7876(6) 0.7652(4) 0.0287(13) Uani 1 1 d . . . C 2
H14A H 0.5419 0.8298 0.7036 0.043 Uiso 1 1 calc GR . . C 2
H14B H 0.6005 0.7215 0.7721 0.043 Uiso 1 1 calc GR . . C 2
H14C H 0.5529 0.8618 0.8119 0.043 Uiso 1 1 calc GR . . C 2
C15 C 0.4480(5) 0.6373(6) 0.8712(4) 0.0292(13) Uani 1 1 d . . . C 2
H15A H 0.4601 0.7071 0.9203 0.044 Uiso 1 1 calc GR . . C 2
H15B H 0.5021 0.5671 0.8752 0.044 Uiso 1 1 calc GR . . C 2
H15C H 0.3832 0.5908 0.8784 0.044 Uiso 1 1 calc GR . . C 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au1 C3 2.006(6) 3_677 ?
Au1 C3 2.006(6) . ?
S1A S1A 1.911(5) 3_567 ?
S1A O1A 1.382(4) . ?
S1A O2A 1.373(4) . ?
S1A O3A 1.353(5) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 C8 1.510(9) . ?
N1 C5 1.319(7) . ?
N1 C6 1.481(6) . ?
N1 C8 1.479(6) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C2 C6 1.520(7) . ?
C3 C4 1.384(7) . ?
C3 C5 1.381(8) . ?
C4 C5 1.394(7) . ?
C4 N8 1.316(7) . ?
C6 H6 1.0000 . ?
C6 C7 1.526(7) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8 1.0000 . ?
C8 C9 1.519(9) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
N8 C10 1.486(7) . ?
N8 C13 1.484(7) . ?
C10 H10 1.0000 . ?
C10 C11 1.514(10) . ?
C10 C12 1.526(8) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13 1.0000 . ?
C13 C14 1.518(8) . ?
C13 C15 1.522(8) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C3 Au1 C3 180.0 3_677 . ?
O1A S1A S1A 105.2(3) . 3_567 ?
O2A S1A S1A 105.2(3) . 3_567 ?
O2A S1A O1A 112.5(3) . . ?
O3A S1A S1A 106.4(2) . 3_567 ?
O3A S1A O1A 113.3(3) . . ?
O3A S1A O2A 113.4(3) . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C8 C1 H1A 109.5 . . ?
C8 C1 H1B 109.5 . . ?
C8 C1 H1C 109.5 . . ?
C5 N1 C6 118.4(4) . . ?
C5 N1 C8 121.0(4) . . ?
C8 N1 C6 119.5(4) . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C6 C2 H2A 109.5 . . ?
C6 C2 H2B 109.5 . . ?
C6 C2 H2C 109.5 . . ?
C4 C3 Au1 148.6(4) . . ?
C5 C3 Au1 150.7(4) . . ?
C5 C3 C4 60.6(4) . . ?
C3 C4 C5 59.6(4) . . ?
N8 C4 C3 147.5(5) . . ?
N8 C4 C5 152.8(5) . . ?
N1 C5 C3 147.7(5) . . ?
N1 C5 C4 152.5(5) . . ?
C3 C5 C4 59.8(4) . . ?
N1 C6 C2 112.3(4) . . ?
N1 C6 H6 107.3 . . ?
N1 C6 C7 110.4(4) . . ?
C2 C6 H6 107.3 . . ?
C2 C6 C7 111.9(5) . . ?
C7 C6 H6 107.3 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C1 C8 H8 107.3 . . ?
C1 C8 C9 112.2(5) . . ?
N1 C8 C1 111.6(5) . . ?
N1 C8 H8 107.3 . . ?
N1 C8 C9 110.9(5) . . ?
C9 C8 H8 107.3 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C4 N8 C10 120.7(4) . . ?
C4 N8 C13 119.0(4) . . ?
C13 N8 C10 119.8(4) . . ?
N8 C10 H10 107.3 . . ?
N8 C10 C11 111.4(6) . . ?
N8 C10 C12 110.6(5) . . ?
C11 C10 H10 107.3 . . ?
C11 C10 C12 112.6(5) . . ?
C12 C10 H10 107.3 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N8 C13 H13 107.8 . . ?
N8 C13 C14 110.8(5) . . ?
N8 C13 C15 111.3(4) . . ?
C14 C13 H13 107.8 . . ?
C14 C13 C15 111.2(5) . . ?
C15 C13 H13 107.8 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: diethyl ether/dichloromethane'
