# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 1531478'
_audit_update_record             
;
2017-03-04 deposited with the CCDC.
2017-03-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '(C31 H36 N6 P Ru), Cl, 0.5(C2 H3 N)'
_chemical_formula_sum            'C32 H37.50 Cl N6.50 P Ru'
_chemical_formula_weight         680.67

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   10.4157(2)
_cell_length_b                   10.7643(3)
_cell_length_c                   29.2352(7)
_cell_angle_alpha                100.1770(10)
_cell_angle_beta                 91.9820(10)
_cell_angle_gamma                93.9450(10)
_cell_volume                     3214.92(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    153(2)
_cell_measurement_reflns_used    14769
_cell_measurement_theta_min      2.601
_cell_measurement_theta_max      28.999

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.406
_exptl_crystal_F_000             1404
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.316
_exptl_crystal_size_mid          0.093
_exptl_crystal_size_min          0.082
_exptl_absorpt_coefficient_mu    0.653
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7847
_exptl_absorpt_correction_T_max  0.8612
_exptl_absorpt_process_details   
;
 Multi-scan correction included in APEX2 package (Bruker AXS, 2012)
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      153(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         microsource
_diffrn_radiation_monochromator  'Goebel mirror'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'Omega and Phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            53550
_diffrn_reflns_av_unetI/netI     0.0456
_diffrn_reflns_av_R_equivalents  0.0390
_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       -40
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_theta_min         2.475
_diffrn_reflns_theta_max         29.296
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             17380
_reflns_number_gt                14135
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0310P)²+1.6515P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         17380
_refine_ls_number_parameters     1121
_refine_ls_number_restraints     739
_refine_ls_R_factor_all          0.0461
_refine_ls_R_factor_gt           0.0334
_refine_ls_wR_factor_ref         0.0777
_refine_ls_wR_factor_gt          0.0722
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_restrained_S_all      1.007
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.37763(2) 0.05423(2) 0.16919(2) 0.01259(4) Uani 1 1 d . . . . .
P1 P 0.55113(4) 0.08038(5) 0.12401(2) 0.01352(10) Uani 1 1 d . . . . .
N1 N 0.08139(17) -0.34199(17) -0.00461(6) 0.0237(4) Uani 1 1 d . . . . .
N2 N 0.42988(15) -0.11474(16) 0.18415(6) 0.0168(3) Uani 1 1 d . . . . .
N3 N 0.19506(16) -0.14137(17) -0.00805(6) 0.0214(4) Uani 1 1 d . . . . .
N7 N 0.22095(15) -0.16998(15) 0.11001(6) 0.0167(3) Uani 1 1 d . . . . .
H7 H 0.2072 -0.2074 0.1340 0.020 Uiso 1 1 calc R U . . .
N9 N 0.28374(15) -0.03292(15) 0.06770(5) 0.0150(3) Uani 1 1 d . . . . .
N10 N 0.0595(2) -0.42296(19) 0.06343(7) 0.0267(4) Uani 1 1 d D . . . .
C2 C 0.1275(2) -0.2497(2) -0.02608(7) 0.0250(5) Uani 1 1 d . . . . .
H2 H 0.1096 -0.2632 -0.0587 0.030 Uiso 1 1 calc R U . . .
C4 C 0.21605(18) -0.13131(18) 0.03790(7) 0.0167(4) Uani 1 1 d . . . . .
C5 C 0.17514(18) -0.21836(18) 0.06478(7) 0.0166(4) Uani 1 1 d . . . . .
C6 C 0.10452(19) -0.32970(19) 0.04207(7) 0.0200(4) Uani 1 1 d . . . . .
C8 C 0.28998(17) -0.05707(18) 0.11219(7) 0.0156(4) Uani 1 1 d . . . . .
C11 C 0.36153(18) 0.06921(18) 0.05289(7) 0.0165(4) Uani 1 1 d . . . . .
H11A H 0.3407 0.1517 0.0708 0.020 Uiso 1 1 calc R U . . .
H11B H 0.3425 0.0691 0.0195 0.020 Uiso 1 1 calc R U . . .
C12 C 0.50423(18) 0.05044(18) 0.06110(6) 0.0162(4) Uani 1 1 d . . . . .
H12A H 0.5572 0.1088 0.0455 0.019 Uiso 1 1 calc R U . . .
H12B H 0.5213 -0.0373 0.0473 0.019 Uiso 1 1 calc R U . . .
C13 C 0.68314(18) -0.02301(18) 0.12605(7) 0.0173(4) Uani 1 1 d . . . . .
C14 C 0.7578(2) -0.0562(2) 0.08775(8) 0.0253(5) Uani 1 1 d . . . . .
H14 H 0.7425 -0.0226 0.0603 0.030 Uiso 1 1 calc R U . . .
C15 C 0.8547(2) -0.1384(2) 0.08951(9) 0.0326(5) Uani 1 1 d . . . . .
H15 H 0.9047 -0.1612 0.0632 0.039 Uiso 1 1 calc R U . . .
C16 C 0.8782(2) -0.1866(2) 0.12930(10) 0.0335(6) Uani 1 1 d . . . . .
H16 H 0.9426 -0.2447 0.1301 0.040 Uiso 1 1 calc R U . . .
C17 C 0.8086(2) -0.1511(2) 0.16797(9) 0.0314(5) Uani 1 1 d . . . . .
H17 H 0.8269 -0.1826 0.1957 0.038 Uiso 1 1 calc R U . . .
C18 C 0.71113(19) -0.0689(2) 0.16656(8) 0.0227(4) Uani 1 1 d . . . . .
H18 H 0.6637 -0.0442 0.1934 0.027 Uiso 1 1 calc R U . . .
C19 C 0.64317(18) 0.23512(18) 0.13017(7) 0.0184(4) Uani 1 1 d . . . . .
C20 C 0.6065(2) 0.3270(2) 0.10534(8) 0.0280(5) Uani 1 1 d . . . . .
H20 H 0.5325 0.3102 0.0847 0.034 Uiso 1 1 calc R U . . .
C21 C 0.6775(3) 0.4434(2) 0.11060(10) 0.0407(7) Uani 1 1 d . . . . .
H21 H 0.6506 0.5059 0.0939 0.049 Uiso 1 1 calc R U . . .
C22 C 0.7863(3) 0.4687(2) 0.13975(11) 0.0461(8) Uani 1 1 d . . . . .
H22 H 0.8349 0.5480 0.1430 0.055 Uiso 1 1 calc R U . . .
C23 C 0.8238(2) 0.3783(2) 0.16403(12) 0.0460(8) Uani 1 1 d . . . . .
H23 H 0.8993 0.3950 0.1840 0.055 Uiso 1 1 calc R U . . .
C24 C 0.7525(2) 0.2622(2) 0.15978(9) 0.0303(5) Uani 1 1 d . . . . .
H24 H 0.7788 0.2011 0.1773 0.036 Uiso 1 1 calc R U . . .
C25 C 0.19824(18) 0.14617(19) 0.18563(8) 0.0207(4) Uani 1 1 d . . . . .
C26 C 0.23351(19) 0.0834(2) 0.22229(7) 0.0219(4) Uani 1 1 d . . . . .
C27 C 0.3547(2) 0.1441(2) 0.24322(7) 0.0227(4) Uani 1 1 d . . . . .
C28 C 0.39352(19) 0.24129(19) 0.21880(7) 0.0214(4) Uani 1 1 d . . . . .
C29 C 0.29831(19) 0.24137(18) 0.18180(7) 0.0200(4) Uani 1 1 d . . . . .
C30 C 0.0744(2) 0.1227(3) 0.15647(10) 0.0388(6) Uani 1 1 d . . . . .
H30A H 0.0362 0.0373 0.1572 0.058 Uiso 1 1 calc R U . . .
H30B H 0.0918 0.1304 0.1243 0.058 Uiso 1 1 calc R U . . .
H30C H 0.0144 0.1851 0.1689 0.058 Uiso 1 1 calc R U . . .
C31 C 0.1571(2) -0.0201(2) 0.24004(10) 0.0393(6) Uani 1 1 d . . . . .
H31A H 0.1143 0.0160 0.2681 0.059 Uiso 1 1 calc R U . . .
H31B H 0.2150 -0.0825 0.2475 0.059 Uiso 1 1 calc R U . . .
H31C H 0.0922 -0.0614 0.2161 0.059 Uiso 1 1 calc R U . . .
C32 C 0.4203(3) 0.1136(3) 0.28577(8) 0.0448(7) Uani 1 1 d . . . . .
H32A H 0.5104 0.1480 0.2881 0.067 Uiso 1 1 calc R U . . .
H32B H 0.4170 0.0215 0.2837 0.067 Uiso 1 1 calc R U . . .
H32C H 0.3765 0.1512 0.3134 0.067 Uiso 1 1 calc R U . . .
C33 C 0.5044(2) 0.3394(2) 0.23257(10) 0.0377(6) Uani 1 1 d . . . . .
H33A H 0.4767 0.4094 0.2553 0.057 Uiso 1 1 calc R U . . .
H33B H 0.5333 0.3714 0.2050 0.057 Uiso 1 1 calc R U . . .
H33C H 0.5755 0.3012 0.2464 0.057 Uiso 1 1 calc R U . . .
C34 C 0.2881(3) 0.3410(2) 0.15224(9) 0.0346(6) Uani 1 1 d . . . . .
H34A H 0.2395 0.3048 0.1231 0.052 Uiso 1 1 calc R U . . .
H34B H 0.3747 0.3721 0.1453 0.052 Uiso 1 1 calc R U . . .
H34C H 0.2436 0.4114 0.1690 0.052 Uiso 1 1 calc R U . . .
C35 C 0.44938(19) -0.21518(19) 0.18851(7) 0.0194(4) Uani 1 1 d . . . . .
C36 C 0.4776(2) -0.3436(2) 0.19187(9) 0.0319(5) Uani 1 1 d . . . . .
H36A H 0.4074 -0.4030 0.1762 0.048 Uiso 1 1 calc R U . . .
H36B H 0.4858 -0.3516 0.2247 0.048 Uiso 1 1 calc R U . . .
H36C H 0.5584 -0.3629 0.1769 0.048 Uiso 1 1 calc R U . . .
Cl1 Cl 0.12589(5) -0.36183(5) 0.17402(2) 0.02393(11) Uani 1 1 d . . . . .
H10A H 0.074(2) -0.418(2) 0.0930(8) 0.027(7) Uiso 1 1 d D . . . .
H10B H 0.019(2) -0.482(2) 0.0482(9) 0.038(8) Uiso 1 1 d D . . . .
Ru2 Ru 0.00383(2) -0.38310(2) 0.37764(2) 0.01745(4) Uani 1 1 d . U . . .
P2A P 0.0897(3) -0.5755(4) 0.35276(10) 0.0192(5) Uani 0.5 1 d . U P A 1
N4A N 0.0621(8) -0.3736(6) 0.4436(3) 0.0226(13) Uani 0.5 1 d . U P B 1
N37A N 0.4559(13) -0.2711(16) 0.3014(6) 0.026(2) Uani 0.5 1 d . U P A 1
N39A N 0.588(2) -0.132(2) 0.3683(5) 0.025(2) Uani 0.5 1 d . U P A 1
N43A N 0.2613(14) -0.2412(13) 0.4020(4) 0.0184(17) Uani 0.5 1 d . U P A 1
H43A H 0.2443 -0.2151 0.4313 0.022 Uiso 0.5 1 calc R U P A 1
N45A N 0.2454(18) -0.336(2) 0.3307(7) 0.0172(14) Uani 0.5 1 d . U P A 1
N46A N 0.5072(12) -0.0721(11) 0.4417(4) 0.048(3) Uani 0.5 1 d . U P A 1
H46A H 0.5809 -0.0285 0.4511 0.058 Uiso 0.5 1 calc R U P A 1
H46B H 0.4446 -0.0738 0.4611 0.058 Uiso 0.5 1 calc R U P A 1
C38A C 0.5613(18) -0.206(2) 0.3185(6) 0.032(3) Uani 0.5 1 d . U P A 1
H38A H 0.6296 -0.2031 0.2980 0.039 Uiso 0.5 1 calc R U P A 1
C40A C 0.490(2) -0.136(2) 0.3979(5) 0.026(3) Uani 0.5 1 d . U P A 1
C41A C 0.3771(17) -0.2113(17) 0.3828(4) 0.018(2) Uani 0.5 1 d . U P A 1
C42A C 0.368(2) -0.276(2) 0.3376(7) 0.023(3) Uani 0.5 1 d . U P A 1
C44A C 0.1775(18) -0.315(2) 0.3705(6) 0.019(2) Uani 0.5 1 d . U P A 1
C46A C 0.1940(11) -0.4152(8) 0.2871(4) 0.0253(19) Uani 0.5 1 d . U P A 1
H46C H 0.2581 -0.4113 0.2630 0.030 Uiso 0.5 1 calc R U P A 1
H46D H 0.1153 -0.3795 0.2767 0.030 Uiso 0.5 1 calc R U P A 1
C47A C 0.1612(6) -0.5534(6) 0.2902(2) 0.0247(13) Uani 0.5 1 d . U P A 1
H47A H 0.2397 -0.5999 0.2853 0.030 Uiso 0.5 1 calc R U P A 1
H47B H 0.0968 -0.5910 0.2650 0.030 Uiso 0.5 1 calc R U P A 1
C48A C 0.2039(7) -0.6359(7) 0.3916(2) 0.0251(13) Uani 0.5 1 d . U P A 1
C49A C 0.2101(6) -0.7634(6) 0.3934(2) 0.0366(13) Uani 0.5 1 d . U P A 1
H49A H 0.1467 -0.8237 0.3767 0.044 Uiso 0.5 1 calc R U P A 1
C50A C 0.3079(9) -0.8034(7) 0.4193(3) 0.0427(16) Uani 0.5 1 d . U P A 1
H50A H 0.3109 -0.8911 0.4199 0.051 Uiso 0.5 1 calc R U P A 1
C51A C 0.4010(6) -0.7186(7) 0.4442(3) 0.0452(16) Uani 0.5 1 d . U P A 1
H51A H 0.4679 -0.7472 0.4617 0.054 Uiso 0.5 1 calc R U P A 1
C52A C 0.3954(6) -0.5920(7) 0.4432(2) 0.0458(14) Uani 0.5 1 d . U P A 1
H52A H 0.4589 -0.5327 0.4604 0.055 Uiso 0.5 1 calc R U P A 1
C53A C 0.2978(5) -0.5492(5) 0.4174(2) 0.0347(11) Uani 0.5 1 d . U P A 1
H53A H 0.2949 -0.4612 0.4174 0.042 Uiso 0.5 1 calc R U P A 1
C54A C -0.0288(6) -0.7103(6) 0.3364(2) 0.0238(12) Uani 0.5 1 d . U P A 1
C55A C -0.0651(9) -0.7654(8) 0.2913(3) 0.0325(17) Uani 0.5 1 d . U P A 1
H55A H -0.0227 -0.7370 0.2664 0.039 Uiso 0.5 1 calc R U P A 1
C56A C -0.1650(8) -0.8640(8) 0.2816(3) 0.0442(18) Uani 0.5 1 d . U P A 1
H56A H -0.1863 -0.9042 0.2504 0.053 Uiso 0.5 1 calc R U P A 1
C57A C -0.2307(7) -0.9011(7) 0.3173(3) 0.0418(16) Uani 0.5 1 d . U P A 1
H57A H -0.3010 -0.9636 0.3108 0.050 Uiso 0.5 1 calc R U P A 1
C58A C -0.1946(5) -0.8479(5) 0.3624(3) 0.0439(13) Uani 0.5 1 d . U P A 1
H58A H -0.2380 -0.8761 0.3872 0.053 Uiso 0.5 1 calc R U P A 1
C59A C -0.0945(5) -0.7523(5) 0.3722(2) 0.0349(11) Uani 0.5 1 d . U P A 1
H59A H -0.0709 -0.7156 0.4037 0.042 Uiso 0.5 1 calc R U P A 1
C60A C -0.0796(10) -0.2657(9) 0.3307(3) 0.0202(14) Uani 0.5 1 d . U P B 1
C61A C -0.1001(7) -0.2111(7) 0.3776(2) 0.0207(13) Uani 0.5 1 d . U P B 1
C62A C -0.1856(5) -0.3043(6) 0.3956(2) 0.0214(11) Uani 0.5 1 d . U P B 1
C63A C -0.2112(5) -0.4109(5) 0.35969(19) 0.0198(10) Uani 0.5 1 d . U P B 1
C64A C -0.1423(5) -0.3869(5) 0.31934(19) 0.0211(10) Uani 0.5 1 d . U P B 1
C65A C -0.0080(11) -0.1948(12) 0.2981(4) 0.0337(18) Uani 0.5 1 d . U P B 1
H65A H 0.0698 -0.1490 0.3143 0.051 Uiso 0.5 1 calc R U P B 1
H65B H -0.0635 -0.1344 0.2876 0.051 Uiso 0.5 1 calc R U P B 1
H65C H 0.0163 -0.2548 0.2711 0.051 Uiso 0.5 1 calc R U P B 1
C66A C -0.0625(6) -0.0811(6) 0.4028(2) 0.0377(14) Uani 0.5 1 d . U P B 1
H66A H -0.0376 -0.0839 0.4352 0.057 Uiso 0.5 1 calc R U P B 1
H66B H -0.1356 -0.0287 0.4019 0.057 Uiso 0.5 1 calc R U P B 1
H66C H 0.0104 -0.0447 0.3879 0.057 Uiso 0.5 1 calc R U P B 1
C67A C -0.2406(5) -0.2804(6) 0.44220(19) 0.0332(11) Uani 0.5 1 d . U P B 1
H67A H -0.3056 -0.3490 0.4446 0.050 Uiso 0.5 1 calc R U P B 1
H67B H -0.2807 -0.1997 0.4465 0.050 Uiso 0.5 1 calc R U P B 1
H67C H -0.1718 -0.2769 0.4662 0.050 Uiso 0.5 1 calc R U P B 1
C68A C -0.3080(5) -0.5201(5) 0.3592(2) 0.0329(12) Uani 0.5 1 d . U P B 1
H68A H -0.3137 -0.5389 0.3907 0.049 Uiso 0.5 1 calc R U P B 1
H68B H -0.2816 -0.5944 0.3382 0.049 Uiso 0.5 1 calc R U P B 1
H68C H -0.3924 -0.4986 0.3483 0.049 Uiso 0.5 1 calc R U P B 1
C69A C -0.1631(5) -0.4647(6) 0.27145(17) 0.0316(11) Uani 0.5 1 d . U P B 1
H69A H -0.0894 -0.4484 0.2529 0.047 Uiso 0.5 1 calc R U P B 1
H69B H -0.2418 -0.4419 0.2566 0.047 Uiso 0.5 1 calc R U P B 1
H69C H -0.1719 -0.5547 0.2736 0.047 Uiso 0.5 1 calc R U P B 1
C70A C 0.0920(5) -0.3565(6) 0.48173(18) 0.0318(11) Uani 0.5 1 d . U P B 1
C71A C 0.1340(7) -0.3364(7) 0.53109(18) 0.063(2) Uani 0.5 1 d . U P B 1
H71A H 0.2139 -0.2811 0.5363 0.095 Uiso 0.5 1 calc R U P B 1
H71B H 0.1491 -0.4180 0.5400 0.095 Uiso 0.5 1 calc R U P B 1
H71C H 0.0670 -0.2966 0.5500 0.095 Uiso 0.5 1 calc R U P B 1
Cl2A Cl 0.26728(16) -0.12363(16) 0.50647(6) 0.0372(4) Uani 0.5 1 d . . P C 1
P2B P 0.0651(3) -0.5712(4) 0.34137(10) 0.0189(5) Uani 0.5 1 d . U P B 2
N4B N 0.0754(8) -0.4165(5) 0.4417(3) 0.0214(12) Uani 0.5 1 d . U P B 2
N37B N 0.4759(13) -0.2888(17) 0.3069(5) 0.023(2) Uani 0.5 1 d . U P B 2
N39B N 0.584(2) -0.123(2) 0.3593(5) 0.028(3) Uani 0.5 1 d . U P B 2
N43B N 0.2616(15) -0.2221(13) 0.3935(4) 0.0198(19) Uani 0.5 1 d . U P B 2
H43B H 0.2377 -0.1813 0.4202 0.024 Uiso 0.5 1 calc R U P B 2
N45B N 0.2591(18) -0.350(2) 0.3264(7) 0.0172(14) Uani 0.5 1 d . U P B 2
N46B N 0.5051(9) -0.0441(11) 0.4313(3) 0.0332(19) Uani 0.5 1 d . U P B 2
H46E H 0.5820 -0.0022 0.4345 0.040 Uiso 0.5 1 d R U P B 2
H46F H 0.4452 0.0106 0.4324 0.040 Uiso 0.5 1 d R U P B 2
C38B C 0.5743(17) -0.197(2) 0.3268(6) 0.031(2) Uani 0.5 1 d . U P B 2
H38B H 0.6491 -0.1988 0.3091 0.037 Uiso 0.5 1 calc R U P B 2
C40B C 0.491(2) -0.120(2) 0.3897(5) 0.025(2) Uani 0.5 1 d . U P B 2
C41B C 0.3785(15) -0.1999(18) 0.3739(4) 0.019(2) Uani 0.5 1 d . U P B 2
C42B C 0.376(2) -0.277(2) 0.3319(7) 0.019(2) Uani 0.5 1 d . U P B 2
C44B C 0.1893(15) -0.3169(19) 0.3648(6) 0.0145(18) Uani 0.5 1 d . U P B 2
C46B C 0.2130(11) -0.4481(8) 0.2872(4) 0.0226(17) Uani 0.5 1 d . U P B 2
H46G H 0.2757 -0.4525 0.2624 0.027 Uiso 0.5 1 calc R U P B 2
H46H H 0.1299 -0.4264 0.2744 0.027 Uiso 0.5 1 calc R U P B 2
C47B C 0.1949(6) -0.5767(6) 0.3023(2) 0.0240(13) Uani 0.5 1 d . U P B 2
H47C H 0.2750 -0.5953 0.3182 0.029 Uiso 0.5 1 calc R U P B 2
H47D H 0.1742 -0.6442 0.2748 0.029 Uiso 0.5 1 calc R U P B 2
C48B C 0.1770(6) -0.6483(7) 0.3751(2) 0.0232(12) Uani 0.5 1 d . U P B 2
C49B C 0.1428(6) -0.7610(5) 0.3913(2) 0.0349(13) Uani 0.5 1 d . U P B 2
H49B H 0.0603 -0.8035 0.3824 0.042 Uiso 0.5 1 calc R U P B 2
C50B C 0.2263(7) -0.8116(6) 0.4198(2) 0.0449(14) Uani 0.5 1 d . U P B 2
H50B H 0.2000 -0.8873 0.4305 0.054 Uiso 0.5 1 calc R U P B 2
C51B C 0.3466(7) -0.7532(7) 0.4328(3) 0.0398(17) Uani 0.5 1 d . U P B 2
H51B H 0.4039 -0.7881 0.4523 0.048 Uiso 0.5 1 calc R U P B 2
C52B C 0.3828(5) -0.6428(6) 0.4172(2) 0.0424(14) Uani 0.5 1 d . U P B 2
H52B H 0.4658 -0.6013 0.4258 0.051 Uiso 0.5 1 calc R U P B 2
C53B C 0.2988(5) -0.5918(5) 0.3887(2) 0.0323(11) Uani 0.5 1 d . U P B 2
H53B H 0.3258 -0.5157 0.3784 0.039 Uiso 0.5 1 calc R U P B 2
C54B C -0.0546(6) -0.7014(6) 0.3196(2) 0.0198(11) Uani 0.5 1 d . U P B 2
C55B C -0.0448(8) -0.7874(8) 0.2786(3) 0.0218(13) Uani 0.5 1 d . U P B 2
H55B H 0.0248 -0.7767 0.2591 0.026 Uiso 0.5 1 calc R U P B 2
C56B C -0.1355(6) -0.8878(7) 0.2661(2) 0.0294(13) Uani 0.5 1 d . U P B 2
H56B H -0.1303 -0.9437 0.2373 0.035 Uiso 0.5 1 calc R U P B 2
C57B C -0.2335(7) -0.9082(7) 0.2947(2) 0.0306(14) Uani 0.5 1 d . U P B 2
H57B H -0.2934 -0.9798 0.2862 0.037 Uiso 0.5 1 calc R U P B 2
C58B C -0.2457(5) -0.8233(5) 0.33674(19) 0.0313(10) Uani 0.5 1 d . U P B 2
H58B H -0.3130 -0.8371 0.3568 0.038 Uiso 0.5 1 calc R U P B 2
C59B C -0.1564(4) -0.7185(5) 0.34808(16) 0.0267(9) Uani 0.5 1 d . U P B 2
H59B H -0.1652 -0.6582 0.3755 0.032 Uiso 0.5 1 calc R U P B 2
C60B C -0.0845(11) -0.2438(9) 0.3435(3) 0.0285(18) Uani 0.5 1 d . U P B 2
C61B C -0.0763(8) -0.1943(9) 0.3922(3) 0.0299(16) Uani 0.5 1 d . U P B 2
C62B C -0.1550(7) -0.2716(7) 0.4137(3) 0.0387(15) Uani 0.5 1 d . U P B 2
C63B C -0.2125(6) -0.3718(8) 0.3801(3) 0.0403(15) Uani 0.5 1 d . U P B 2
C64B C -0.1703(6) -0.3594(6) 0.3362(3) 0.0383(14) Uani 0.5 1 d . U P B 2
C65B C -0.0300(15) -0.1795(16) 0.3061(6) 0.066(4) Uani 0.5 1 d . U P B 2
H65D H 0.0586 -0.1456 0.3153 0.098 Uiso 0.5 1 calc R U P B 2
H65E H -0.0826 -0.1102 0.3016 0.098 Uiso 0.5 1 calc R U P B 2
H65F H -0.0306 -0.2408 0.2770 0.098 Uiso 0.5 1 calc R U P B 2
C66B C -0.0047(8) -0.0705(7) 0.4132(4) 0.066(2) Uani 0.5 1 d . U P B 2
H66D H 0.0492 -0.0819 0.4401 0.099 Uiso 0.5 1 calc R U P B 2
H66E H -0.0665 -0.0077 0.4233 0.099 Uiso 0.5 1 calc R U P B 2
H66F H 0.0499 -0.0412 0.3901 0.099 Uiso 0.5 1 calc R U P B 2
C67B C -0.1757(10) -0.2471(9) 0.4656(3) 0.086(3) Uani 0.5 1 d . U P B 2
H67D H -0.0934 -0.2181 0.4827 0.129 Uiso 0.5 1 calc R U P B 2
H67E H -0.2102 -0.3254 0.4749 0.129 Uiso 0.5 1 calc R U P B 2
H67F H -0.2369 -0.1819 0.4727 0.129 Uiso 0.5 1 calc R U P B 2
C68B C -0.3283(6) -0.4627(8) 0.3869(5) 0.100(4) Uani 0.5 1 d . U P B 2
H68D H -0.3276 -0.4745 0.4194 0.151 Uiso 0.5 1 calc R U P B 2
H68E H -0.3225 -0.5446 0.3665 0.151 Uiso 0.5 1 calc R U P B 2
H68F H -0.4085 -0.4268 0.3791 0.151 Uiso 0.5 1 calc R U P B 2
C69B C -0.2152(9) -0.4362(8) 0.2903(3) 0.085(3) Uani 0.5 1 d . U P B 2
H69D H -0.1495 -0.4280 0.2675 0.128 Uiso 0.5 1 calc R U P B 2
H69E H -0.2957 -0.4058 0.2797 0.128 Uiso 0.5 1 calc R U P B 2
H69F H -0.2299 -0.5252 0.2932 0.128 Uiso 0.5 1 calc R U P B 2
C70B C 0.1293(5) -0.4238(5) 0.47560(17) 0.0261(9) Uani 0.5 1 d . U P B 2
C71B C 0.2038(5) -0.4344(6) 0.51798(18) 0.0382(12) Uani 0.5 1 d . U P B 2
H71D H 0.2745 -0.4886 0.5099 0.057 Uiso 0.5 1 calc R U P B 2
H71E H 0.1476 -0.4716 0.5390 0.057 Uiso 0.5 1 calc R U P B 2
H71F H 0.2392 -0.3501 0.5334 0.057 Uiso 0.5 1 calc R U P B 2
Cl2B Cl 0.25648(15) -0.07049(16) 0.49524(5) 0.0349(3) Uani 0.5 1 d . . P D 2
N76 N 0.5041(3) -0.2997(3) 0.02016(12) 0.0739(9) Uani 1 1 d . . . . .
C74 C 0.7111(4) -0.4094(4) -0.00418(16) 0.0829(12) Uani 1 1 d . . . . .
H74A H 0.6866 -0.4951 -0.0212 0.124 Uiso 1 1 calc R U . . .
H74B H 0.7655 -0.4141 0.0234 0.124 Uiso 1 1 calc R U . . .
H74C H 0.7590 -0.3611 -0.0244 0.124 Uiso 1 1 calc R U . . .
C75 C 0.5956(3) -0.3468(3) 0.01008(12) 0.0562(8) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 C8 2.0211(19) . ?
Ru1 N2 2.0484(17) . ?
Ru1 C26 2.1945(19) . ?
Ru1 C25 2.2023(19) . ?
Ru1 C29 2.2055(19) . ?
Ru1 C27 2.237(2) . ?
Ru1 C28 2.256(2) . ?
Ru1 P1 2.3057(5) . ?
P1 C13 1.8333(19) . ?
P1 C19 1.841(2) . ?
P1 C12 1.8525(19) . ?
N1 C2 1.337(3) . ?
N1 C6 1.359(3) . ?
N2 C35 1.142(3) . ?
N3 C2 1.333(3) . ?
N3 C4 1.337(3) . ?
N7 C8 1.359(2) . ?
N7 C5 1.388(2) . ?
N9 C8 1.371(2) . ?
N9 C4 1.381(2) . ?
N9 C11 1.457(2) . ?
N10 C6 1.340(3) . ?
C4 C5 1.380(3) . ?
C5 C6 1.408(3) . ?
C11 C12 1.530(3) . ?
C13 C18 1.391(3) . ?
C13 C14 1.394(3) . ?
C14 C15 1.392(3) . ?
C15 C16 1.377(4) . ?
C16 C17 1.375(4) . ?
C17 C18 1.396(3) . ?
C19 C24 1.388(3) . ?
C19 C20 1.392(3) . ?
C20 C21 1.391(3) . ?
C21 C22 1.376(4) . ?
C22 C23 1.372(4) . ?
C23 C24 1.392(3) . ?
C25 C26 1.415(3) . ?
C25 C29 1.432(3) . ?
C25 C30 1.503(3) . ?
C26 C27 1.444(3) . ?
C26 C31 1.502(3) . ?
C27 C28 1.412(3) . ?
C27 C32 1.496(3) . ?
C28 C29 1.442(3) . ?
C28 C33 1.503(3) . ?
C29 C34 1.499(3) . ?
C35 C36 1.452(3) . ?
Ru2 C44A 1.936(17) . ?
Ru2 N4A 1.983(8) . ?
Ru2 C44B 2.082(15) . ?
Ru2 N4B 2.092(8) . ?
Ru2 C60B 2.179(11) . ?
Ru2 C64B 2.201(6) . ?
Ru2 C61A 2.208(8) . ?
Ru2 C60A 2.218(10) . ?
Ru2 C61B 2.227(9) . ?
Ru2 C64A 2.239(5) . ?
Ru2 C62A 2.243(5) . ?
Ru2 P2B 2.258(4) . ?
P2A C54A 1.824(7) . ?
P2A C48A 1.844(7) . ?
P2A C47A 2.045(7) . ?
N4A C70A 1.128(9) . ?
N37A C38A 1.298(19) . ?
N37A C42A 1.43(2) . ?
N39A C40A 1.367(19) . ?
N39A C38A 1.53(3) . ?
N43A C44A 1.35(2) . ?
N43A C41A 1.389(15) . ?
N45A C44A 1.375(16) . ?
N45A C42A 1.38(3) . ?
N45A C46A 1.465(19) . ?
N46A C40A 1.341(17) . ?
C40A C41A 1.397(19) . ?
C41A C42A 1.38(2) . ?
C46A C47A 1.522(10) . ?
C48A C49A 1.388(9) . ?
C48A C53A 1.405(8) . ?
C49A C50A 1.385(9) . ?
C50A C51A 1.377(10) . ?
C51A C52A 1.373(10) . ?
C52A C53A 1.396(8) . ?
C54A C55A 1.374(10) . ?
C54A C59A 1.395(8) . ?
C55A C56A 1.418(11) . ?
C56A C57A 1.370(11) . ?
C57A C58A 1.371(11) . ?
C58A C59A 1.399(7) . ?
C60A C64A 1.397(10) . ?
C60A C61A 1.423(8) . ?
C60A C65A 1.508(12) . ?
C61A C62A 1.474(9) . ?
C61A C66A 1.481(9) . ?
C62A C63A 1.414(7) . ?
C62A C67A 1.484(7) . ?
C63A C64A 1.454(7) . ?
C63A C68A 1.493(7) . ?
C64A C69A 1.500(7) . ?
C70A C71A 1.467(7) . ?
P2B C47B 1.796(7) . ?
P2B C54B 1.820(7) . ?
P2B C48B 1.834(7) . ?
N4B C70B 1.139(9) . ?
N37B C42B 1.29(2) . ?
N37B C38B 1.41(2) . ?
N39B C38B 1.13(3) . ?
N39B C40B 1.33(2) . ?
N43B C44B 1.36(2) . ?
N43B C41B 1.387(15) . ?
N45B C44B 1.367(16) . ?
N45B C42B 1.39(2) . ?
N45B C46B 1.456(18) . ?
N46B C40B 1.336(18) . ?
C40B C41B 1.421(19) . ?
C41B C42B 1.36(2) . ?
C46B C47B 1.528(11) . ?
C48B C53B 1.382(8) . ?
C48B C49B 1.406(9) . ?
C49B C50B 1.388(8) . ?
C50B C51B 1.372(9) . ?
C51B C52B 1.381(9) . ?
C52B C53B 1.391(8) . ?
C54B C55B 1.391(8) . ?
C54B C59B 1.393(7) . ?
C55B C56B 1.374(10) . ?
C56B C57B 1.372(9) . ?
C57B C58B 1.411(8) . ?
C58B C59B 1.397(7) . ?
C60B C61B 1.427(9) . ?
C60B C64B 1.461(12) . ?
C60B C65B 1.499(15) . ?
C61B C62B 1.374(11) . ?
C61B C66B 1.501(10) . ?
C62B C63B 1.409(10) . ?
C62B C67B 1.519(10) . ?
C63B C64B 1.396(10) . ?
C63B C68B 1.541(10) . ?
C64B C69B 1.488(10) . ?
C70B C71B 1.465(7) . ?
N76 C75 1.134(4) . ?
C74 C75 1.457(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C8 Ru1 N2 83.25(7) . . ?
C8 Ru1 C26 107.23(8) . . ?
N2 Ru1 C26 95.64(7) . . ?
C8 Ru1 C25 90.92(8) . . ?
N2 Ru1 C25 128.05(7) . . ?
C26 Ru1 C25 37.55(8) . . ?
C8 Ru1 C29 110.75(8) . . ?
N2 Ru1 C29 157.14(7) . . ?
C26 Ru1 C29 63.47(8) . . ?
C25 Ru1 C29 37.92(7) . . ?
C8 Ru1 C27 145.12(8) . . ?
N2 Ru1 C27 95.33(7) . . ?
C26 Ru1 C27 38.03(8) . . ?
C25 Ru1 C27 62.60(8) . . ?
C29 Ru1 C27 62.69(8) . . ?
C8 Ru1 C28 148.42(8) . . ?
N2 Ru1 C28 125.93(7) . . ?
C26 Ru1 C28 62.66(7) . . ?
C25 Ru1 C28 62.50(7) . . ?
C29 Ru1 C28 37.70(8) . . ?
C27 Ru1 C28 36.62(8) . . ?
C8 Ru1 P1 86.97(5) . . ?
N2 Ru1 P1 94.12(5) . . ?
C26 Ru1 P1 163.61(6) . . ?
C25 Ru1 P1 137.23(6) . . ?
C29 Ru1 P1 104.30(5) . . ?
C27 Ru1 P1 127.81(6) . . ?
C28 Ru1 P1 100.95(5) . . ?
C13 P1 C19 100.27(9) . . ?
C13 P1 C12 101.89(9) . . ?
C19 P1 C12 100.88(9) . . ?
C13 P1 Ru1 118.25(7) . . ?
C19 P1 Ru1 120.43(6) . . ?
C12 P1 Ru1 112.21(6) . . ?
C2 N1 C6 118.70(18) . . ?
C35 N2 Ru1 172.29(17) . . ?
C2 N3 C4 111.11(18) . . ?
C8 N7 C5 110.83(16) . . ?
C8 N9 C4 110.87(16) . . ?
C8 N9 C11 123.24(16) . . ?
C4 N9 C11 124.66(16) . . ?
N3 C2 N1 129.0(2) . . ?
N3 C4 C5 126.55(18) . . ?
N3 C4 N9 126.96(18) . . ?
C5 C4 N9 106.49(17) . . ?
C4 C5 N7 106.59(16) . . ?
C4 C5 C6 117.55(18) . . ?
N7 C5 C6 135.83(18) . . ?
N10 C6 N1 118.62(18) . . ?
N10 C6 C5 124.32(19) . . ?
N1 C6 C5 117.07(18) . . ?
N7 C8 N9 105.18(16) . . ?
N7 C8 Ru1 127.40(14) . . ?
N9 C8 Ru1 127.39(14) . . ?
N9 C11 C12 109.13(15) . . ?
C11 C12 P1 111.30(13) . . ?
C18 C13 C14 118.75(18) . . ?
C18 C13 P1 119.92(15) . . ?
C14 C13 P1 121.33(16) . . ?
C15 C14 C13 120.4(2) . . ?
C16 C15 C14 120.1(2) . . ?
C17 C16 C15 120.2(2) . . ?
C16 C17 C18 120.1(2) . . ?
C13 C18 C17 120.3(2) . . ?
C24 C19 C20 118.4(2) . . ?
C24 C19 P1 120.15(17) . . ?
C20 C19 P1 121.47(16) . . ?
C21 C20 C19 120.4(2) . . ?
C22 C21 C20 120.6(3) . . ?
C23 C22 C21 119.3(2) . . ?
C22 C23 C24 120.8(3) . . ?
C19 C24 C23 120.5(2) . . ?
C26 C25 C29 108.75(18) . . ?
C26 C25 C30 126.5(2) . . ?
C29 C25 C30 124.7(2) . . ?
C26 C25 Ru1 70.93(11) . . ?
C29 C25 Ru1 71.16(11) . . ?
C30 C25 Ru1 125.96(15) . . ?
C25 C26 C27 107.52(18) . . ?
C25 C26 C31 127.8(2) . . ?
C27 C26 C31 124.5(2) . . ?
C25 C26 Ru1 71.52(11) . . ?
C27 C26 Ru1 72.59(11) . . ?
C31 C26 Ru1 125.16(15) . . ?
C28 C27 C26 108.28(18) . . ?
C28 C27 C32 126.9(2) . . ?
C26 C27 C32 124.7(2) . . ?
C28 C27 Ru1 72.42(11) . . ?
C26 C27 Ru1 69.39(11) . . ?
C32 C27 Ru1 127.38(15) . . ?
C27 C28 C29 108.15(18) . . ?
C27 C28 C33 126.2(2) . . ?
C29 C28 C33 125.2(2) . . ?
C27 C28 Ru1 70.95(11) . . ?
C29 C28 Ru1 69.24(11) . . ?
C33 C28 Ru1 131.66(14) . . ?
C25 C29 C28 107.20(18) . . ?
C25 C29 C34 124.8(2) . . ?
C28 C29 C34 126.5(2) . . ?
C25 C29 Ru1 70.92(11) . . ?
C28 C29 Ru1 73.06(11) . . ?
C34 C29 Ru1 132.21(15) . . ?
N2 C35 C36 177.1(2) . . ?
C44A Ru2 N4A 84.6(6) . . ?
C44B Ru2 N4B 88.5(6) . . ?
C44B Ru2 C60B 92.6(7) . . ?
N4B Ru2 C60B 143.7(3) . . ?
C44B Ru2 C64B 124.4(6) . . ?
N4B Ru2 C64B 145.3(3) . . ?
C60B Ru2 C64B 39.0(3) . . ?
C44A Ru2 C61A 99.6(7) . . ?
N4A Ru2 C61A 104.5(2) . . ?
C44A Ru2 C60A 92.2(8) . . ?
N4A Ru2 C60A 140.8(2) . . ?
C61A Ru2 C60A 37.5(2) . . ?
C44B Ru2 C61B 96.3(6) . . ?
N4B Ru2 C61B 106.0(2) . . ?
C60B Ru2 C61B 37.8(2) . . ?
C64B Ru2 C61B 63.4(2) . . ?
C44A Ru2 C64A 117.9(6) . . ?
N4A Ru2 C64A 154.8(3) . . ?
C61A Ru2 C64A 62.8(2) . . ?
C60A Ru2 C64A 36.5(3) . . ?
C44A Ru2 C62A 136.4(7) . . ?
N4A Ru2 C62A 93.8(3) . . ?
C61A Ru2 C62A 38.7(2) . . ?
C60A Ru2 C62A 62.5(3) . . ?
C64A Ru2 C62A 62.36(19) . . ?
C44B Ru2 P2B 83.9(6) . . ?
N4B Ru2 P2B 90.90(16) . . ?
C60B Ru2 P2B 125.3(2) . . ?
C64B Ru2 P2B 102.51(18) . . ?
C61B Ru2 P2B 163.1(2) . . ?
C54A P2A C48A 102.0(4) . . ?
C54A P2A C47A 102.5(3) . . ?
C48A P2A C47A 114.2(3) . . ?
C54A P2A Ru2 115.0(2) . . ?
C48A P2A Ru2 119.7(3) . . ?
C47A P2A Ru2 102.5(2) . . ?
C70A N4A Ru2 173.4(5) . . ?
C38A N37A C42A 109.2(17) . . ?
C40A N39A C38A 116.2(17) . . ?
C44A N43A C41A 112.2(11) . . ?
C44A N45A C42A 111.6(15) . . ?
C44A N45A C46A 123.5(15) . . ?
C42A N45A C46A 124.8(14) . . ?
N37A C38A N39A 127.6(19) . . ?
N46A C40A N39A 119.2(15) . . ?
N46A C40A C41A 121.3(13) . . ?
N39A C40A C41A 119.4(14) . . ?
C42A C41A N43A 106.0(13) . . ?
C42A C41A C40A 117.8(14) . . ?
N43A C41A C40A 136.3(13) . . ?
C41A C42A N45A 106.3(13) . . ?
C41A C42A N37A 129.3(18) . . ?
N45A C42A N37A 123.9(19) . . ?
N43A C44A N45A 103.8(13) . . ?
N43A C44A Ru2 129.9(11) . . ?
N45A C44A Ru2 126.2(14) . . ?
N45A C46A C47A 114.5(13) . . ?
C46A C47A P2A 112.7(6) . . ?
C49A C48A C53A 118.0(6) . . ?
C49A C48A P2A 123.7(5) . . ?
C53A C48A P2A 117.9(5) . . ?
C50A C49A C48A 120.6(6) . . ?
C51A C50A C49A 121.4(7) . . ?
C52A C51A C50A 118.8(6) . . ?
C51A C52A C53A 121.0(7) . . ?
C52A C53A C48A 120.2(6) . . ?
C55A C54A C59A 118.2(6) . . ?
C55A C54A P2A 124.5(6) . . ?
C59A C54A P2A 117.0(5) . . ?
C54A C55A C56A 120.9(8) . . ?
C57A C56A C55A 119.9(7) . . ?
C56A C57A C58A 119.8(6) . . ?
C57A C58A C59A 120.5(6) . . ?
C54A C59A C58A 120.7(6) . . ?
C64A C60A C61A 110.5(7) . . ?
C64A C60A C65A 126.5(7) . . ?
C61A C60A C65A 122.8(8) . . ?
C64A C60A Ru2 72.5(5) . . ?
C61A C60A Ru2 70.9(5) . . ?
C65A C60A Ru2 127.0(8) . . ?
C60A C61A C62A 106.0(6) . . ?
C60A C61A C66A 129.0(7) . . ?
C62A C61A C66A 124.4(6) . . ?
C60A C61A Ru2 71.6(5) . . ?
C62A C61A Ru2 71.9(4) . . ?
C66A C61A Ru2 127.9(5) . . ?
C63A C62A C61A 107.9(5) . . ?
C63A C62A C67A 128.2(5) . . ?
C61A C62A C67A 123.8(6) . . ?
C63A C62A Ru2 72.8(3) . . ?
C61A C62A Ru2 69.4(4) . . ?
C67A C62A Ru2 127.1(4) . . ?
C62A C63A C64A 108.0(5) . . ?
C62A C63A C68A 127.1(5) . . ?
C64A C63A C68A 124.2(5) . . ?
C62A C63A Ru2 70.7(3) . . ?
C64A C63A Ru2 70.0(3) . . ?
C68A C63A Ru2 132.4(4) . . ?
C60A C64A C63A 107.6(5) . . ?
C60A C64A C69A 126.1(5) . . ?
C63A C64A C69A 124.7(5) . . ?
C60A C64A Ru2 70.9(5) . . ?
C63A C64A Ru2 72.4(3) . . ?
C69A C64A Ru2 133.5(4) . . ?
N4A C70A C71A 178.4(8) . . ?
C47B P2B C54B 108.9(4) . . ?
C47B P2B C48B 82.6(3) . . ?
C54B P2B C48B 101.4(3) . . ?
C47B P2B Ru2 120.2(3) . . ?
C54B P2B Ru2 120.5(3) . . ?
C48B P2B Ru2 115.7(2) . . ?
C70B N4B Ru2 170.1(7) . . ?
C42B N37B C38B 109.2(17) . . ?
C38B N39B C40B 119(2) . . ?
C44B N43B C41B 109.5(12) . . ?
C44B N45B C42B 109.2(14) . . ?
C44B N45B C46B 123.0(15) . . ?
C42B N45B C46B 127.8(14) . . ?
N39B C38B N37B 134(2) . . ?
N39B C40B N46B 121.4(15) . . ?
N39B C40B C41B 114.9(15) . . ?
N46B C40B C41B 123.7(14) . . ?
C42B C41B N43B 107.5(13) . . ?
C42B C41B C40B 119.1(14) . . ?
N43B C41B C40B 133.4(14) . . ?
N37B C42B C41B 122.8(18) . . ?
N37B C42B N45B 129.1(18) . . ?
C41B C42B N45B 107.3(13) . . ?
N43B C44B N45B 106.4(12) . . ?
N43B C44B Ru2 124.6(11) . . ?
N45B C44B Ru2 128.8(13) . . ?
N45B C46B C47B 110.7(13) . . ?
C46B C47B P2B 108.1(6) . . ?
C53B C48B C49B 116.3(6) . . ?
C53B C48B P2B 120.4(5) . . ?
C49B C48B P2B 123.1(5) . . ?
C50B C49B C48B 121.7(6) . . ?
C51B C50B C49B 120.6(6) . . ?
C50B C51B C52B 118.8(6) . . ?
C51B C52B C53B 120.5(6) . . ?
C48B C53B C52B 122.0(5) . . ?
C55B C54B C59B 119.5(6) . . ?
C55B C54B P2B 123.9(5) . . ?
C59B C54B P2B 116.4(5) . . ?
C56B C55B C54B 120.2(6) . . ?
C57B C56B C55B 120.8(6) . . ?
C56B C57B C58B 120.4(6) . . ?
C59B C58B C57B 118.3(5) . . ?
C54B C59B C58B 120.7(5) . . ?
C61B C60B C64B 107.4(8) . . ?
C61B C60B C65B 126.1(11) . . ?
C64B C60B C65B 126.0(10) . . ?
C61B C60B Ru2 72.9(5) . . ?
C64B C60B Ru2 71.3(5) . . ?
C65B C60B Ru2 127.5(8) . . ?
C62B C61B C60B 108.0(7) . . ?
C62B C61B C66B 128.1(8) . . ?
C60B C61B C66B 123.5(8) . . ?
C62B C61B Ru2 74.8(5) . . ?
C60B C61B Ru2 69.3(5) . . ?
C66B C61B Ru2 126.9(6) . . ?
C61B C62B C63B 109.1(6) . . ?
C61B C62B C67B 123.6(8) . . ?
C63B C62B C67B 127.2(7) . . ?
C61B C62B Ru2 69.8(5) . . ?
C63B C62B Ru2 71.2(4) . . ?
C67B C62B Ru2 126.0(5) . . ?
C64B C63B C62B 109.6(6) . . ?
C64B C63B C68B 122.6(9) . . ?
C62B C63B C68B 126.2(8) . . ?
C64B C63B Ru2 69.2(3) . . ?
C62B C63B Ru2 72.8(4) . . ?
C68B C63B Ru2 135.6(5) . . ?
C63B C64B C60B 105.7(6) . . ?
C63B C64B C69B 128.0(8) . . ?
C60B C64B C69B 125.8(8) . . ?
C63B C64B Ru2 74.4(4) . . ?
C60B C64B Ru2 69.7(5) . . ?
C69B C64B Ru2 126.5(4) . . ?
N4B C70B C71B 177.5(6) . . ?
N76 C75 C74 178.2(4) . . ?

_refine_diff_density_max         0.662
_refine_diff_density_min         -0.586
_refine_diff_density_rms         0.082

####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 1531477'
_audit_update_record             
;
2017-03-04 deposited with the CCDC.
2017-03-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C29 H33 Cl2 Rh N5 P, C H2 Cl2'
_chemical_formula_sum            'C30 H35 Cl4 N5 P Rh'
_chemical_formula_weight         741.31

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh -1.1178 0.9187 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   8.7068(2)
_cell_length_b                   17.0934(3)
_cell_length_c                   20.9150(4)
_cell_angle_alpha                90
_cell_angle_beta                 90.8990(10)
_cell_angle_gamma                90
_cell_volume                     3112.37(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    153(2)
_cell_measurement_reflns_used    11647
_cell_measurement_theta_min      2.5745
_cell_measurement_theta_max      29.569

_exptl_crystal_description       needle
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.582
_exptl_crystal_F_000             1512
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.11
_exptl_absorpt_coefficient_mu    0.974
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5912
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_process_details   
; 
 Multi-scan correction included in APEX2 package (Bruker AXS, 2012)
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      153(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'Goebel mirror'
_diffrn_source                   microsource
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'Omega and Phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            34364
_diffrn_reflns_av_unetI/netI     0.0373
_diffrn_reflns_av_R_equivalents  0.0418
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         2.283
_diffrn_reflns_theta_max         29.595
_diffrn_reflns_theta_full        27.500
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             8699
_reflns_number_gt                7758
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0297P)²+9.7550P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8699
_refine_ls_number_parameters     484
_refine_ls_number_restraints     32
_refine_ls_R_factor_all          0.0629
_refine_ls_R_factor_gt           0.0558
_refine_ls_wR_factor_ref         0.1300
_refine_ls_wR_factor_gt          0.1271
_refine_ls_goodness_of_fit_ref   1.162
_refine_ls_restrained_S_all      1.161
_refine_ls_shift/su_max          0.027
_refine_ls_shift/su_mean         0.002

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
Rh1 Rh 0.41276(3) 0.12064(2) 0.20254(2) 0.02662(8) Uani 1 1 d . . . . .
Cl1 Cl 0.67252(10) 0.13814(5) 0.16435(4) 0.03158(19) Uani 1 1 d . . . . .
Cl2 Cl 0.36938(12) 0.25878(6) 0.20992(5) 0.0365(2) Uani 1 1 d . . . . .
P1 P 0.49520(11) 0.13490(6) 0.30834(4) 0.02769(19) Uani 1 1 d D . . . .
N1A N 1.1013(10) 0.4092(5) 0.3121(4) 0.0376(17) Uani 0.5 1 d D . P A 1
C2A C 1.0473(14) 0.3414(7) 0.2878(5) 0.041(2) Uani 0.5 1 d D . P A 1
H2A H 1.0920 0.3252 0.2489 0.049 Uiso 0.5 1 calc R U P A 1
N3A N 0.9408(13) 0.2942(5) 0.3106(4) 0.0341(18) Uani 0.5 1 d D . P A 1
C4A C 0.891(2) 0.3210(10) 0.3664(12) 0.030(4) Uani 0.5 1 d D . P A 1
C5A C 0.9366(10) 0.3893(5) 0.3974(4) 0.0329(18) Uani 0.5 1 d D . P A 1
C6A C 1.0486(9) 0.4346(4) 0.3685(4) 0.0337(16) Uani 0.5 1 d D . P A 1
N6A N 1.1038(14) 0.5001(6) 0.3973(5) 0.038(2) Uani 0.5 1 d D . P A 1
H6AA H 1.1273 0.5338 0.3685 0.046 Uiso 0.5 1 d R U P A 1
H6AB H 1.0321 0.5192 0.4228 0.046 Uiso 0.5 1 d R U P A 1
N7A N 0.8625(10) 0.3948(5) 0.4566(4) 0.0337(16) Uani 0.5 1 d D . P A 1
C8A C 0.7733(12) 0.3316(6) 0.4567(5) 0.0264(19) Uani 0.5 1 d D . P A 1
H8A H 0.7070 0.3199 0.4910 0.032 Uiso 0.5 1 calc R U P A 1
N9A N 0.7836(8) 0.2852(4) 0.4043(4) 0.0332(15) Uani 0.5 1 d D . P A 1
C10A C 0.7097(10) 0.2106(4) 0.3880(4) 0.0359(17) Uani 0.5 1 d D . P A 1
H10A H 0.6318 0.1982 0.4205 0.043 Uiso 0.5 1 calc R U P A 1
H10B H 0.7877 0.1684 0.3890 0.043 Uiso 0.5 1 calc R U P A 1
C11A C 0.633(2) 0.2127(10) 0.3230(9) 0.046(7) Uani 0.5 1 d D . P A 1
H11A H 0.7139 0.2097 0.2902 0.055 Uiso 0.5 1 calc R U P A 1
H11B H 0.5806 0.2636 0.3178 0.055 Uiso 0.5 1 calc R U P A 1
N1B N 0.9154(7) 0.4310(4) 0.4760(3) 0.0276(12) Uani 0.5 1 d D . P A 2
C2B C 0.8194(10) 0.3693(6) 0.4774(4) 0.0306(16) Uani 0.5 1 d D . P A 2
H2B H 0.7655 0.3630 0.5162 0.037 Uiso 0.5 1 calc R U P A 2
N3B N 0.7885(10) 0.3159(6) 0.4331(4) 0.0256(17) Uani 0.5 1 d D . P A 2
C4B C 0.868(2) 0.3304(10) 0.3801(12) 0.027(3) Uani 0.5 1 d D . P A 2
C5B C 0.9712(10) 0.3914(5) 0.3703(3) 0.0273(17) Uani 0.5 1 d D . P A 2
C6B C 0.9936(8) 0.4435(4) 0.4216(3) 0.0264(14) Uani 0.5 1 d D . P A 2
N6B N 1.0921(13) 0.5035(6) 0.4232(4) 0.035(2) Uani 0.5 1 d D . P A 2
H6BA H 1.1023 0.5318 0.4582 0.042 Uiso 0.5 1 calc R U P A 2
H6BB H 1.1465 0.5148 0.3894 0.042 Uiso 0.5 1 calc R U P A 2
N7B N 1.0406(9) 0.3825(5) 0.3117(4) 0.0327(15) Uani 0.5 1 d D . P A 2
C8B C 0.9786(12) 0.3180(7) 0.2878(5) 0.032(2) Uani 0.5 1 d D . P A 2
H8B H 1.0055 0.2973 0.2473 0.038 Uiso 0.5 1 calc R U P A 2
N9B N 0.8724(8) 0.2838(5) 0.3263(4) 0.0304(17) Uani 0.5 1 d D . P A 2
C10B C 0.7912(8) 0.2117(4) 0.3137(4) 0.0289(14) Uani 0.5 1 d D . P A 2
H10C H 0.8312 0.1707 0.3429 0.035 Uiso 0.5 1 calc R U P A 2
H10D H 0.8114 0.1949 0.2693 0.035 Uiso 0.5 1 calc R U P A 2
C11B C 0.6223(15) 0.2192(8) 0.3222(9) 0.028(4) Uani 0.5 1 d D . P A 2
H11C H 0.5862 0.2617 0.2935 0.034 Uiso 0.5 1 calc R U P A 2
H11D H 0.6058 0.2373 0.3665 0.034 Uiso 0.5 1 calc R U P A 2
C12 C 0.5992(5) 0.0536(2) 0.34442(19) 0.0349(8) Uani 1 1 d . . . . .
C13 C 0.6878(5) 0.0060(2) 0.3066(2) 0.0355(8) Uani 1 1 d . . . . .
H13 H 0.6875 0.0138 0.2616 0.043 Uiso 1 1 calc R U . . .
C14 C 0.7779(5) -0.0532(3) 0.3334(2) 0.0449(10) Uani 1 1 d . . . . .
H14 H 0.8371 -0.0858 0.3066 0.054 Uiso 1 1 calc R U . . .
C15 C 0.7813(6) -0.0644(3) 0.3978(2) 0.0503(12) Uani 1 1 d . . . . .
H15 H 0.8431 -0.1048 0.4160 0.060 Uiso 1 1 calc R U . . .
C16 C 0.6951(8) -0.0172(4) 0.4366(2) 0.0670(17) Uani 1 1 d . . . . .
H16 H 0.6969 -0.0250 0.4816 0.080 Uiso 1 1 calc R U . . .
C17 C 0.6055(7) 0.0418(3) 0.4099(2) 0.0592(15) Uani 1 1 d . . . . .
H17 H 0.5474 0.0747 0.4370 0.071 Uiso 1 1 calc R U . . .
C18 C 0.3413(4) 0.1546(2) 0.36370(18) 0.0330(8) Uani 1 1 d . . . . .
C19 C 0.2531(5) 0.0940(3) 0.3890(2) 0.0454(11) Uani 1 1 d . . . . .
H19 H 0.2771 0.0415 0.3781 0.055 Uiso 1 1 calc R U . . .
C20 C 0.1328(6) 0.1079(4) 0.4292(2) 0.0595(16) Uani 1 1 d . . . . .
H20 H 0.0712 0.0659 0.4438 0.071 Uiso 1 1 calc R U . . .
C21 C 0.1021(6) 0.1833(4) 0.4482(2) 0.0632(17) Uani 1 1 d . . . . .
H21 H 0.0213 0.1933 0.4771 0.076 Uiso 1 1 calc R U . . .
C22 C 0.1876(6) 0.2438(4) 0.4255(2) 0.0587(15) Uani 1 1 d . . . . .
H22 H 0.1665 0.2956 0.4392 0.070 Uiso 1 1 calc R U . . .
C23 C 0.3056(5) 0.2307(3) 0.3825(2) 0.0438(10) Uani 1 1 d . . . . .
H23 H 0.3617 0.2736 0.3659 0.053 Uiso 1 1 calc R U . . .
C24 C 0.2904(5) 0.0099(2) 0.20932(19) 0.0351(9) Uani 1 1 d . . . . .
C25 C 0.1829(5) 0.0738(3) 0.2027(2) 0.0368(9) Uani 1 1 d . . . . .
C26 C 0.2074(5) 0.1074(3) 0.1400(2) 0.0409(10) Uani 1 1 d . . . . .
C27 C 0.3311(5) 0.0695(3) 0.11083(19) 0.0380(9) Uani 1 1 d . . . . .
C28 C 0.3844(5) 0.0087(2) 0.15470(19) 0.0374(9) Uani 1 1 d . . . . .
C29 C 0.2951(6) -0.0513(3) 0.2611(2) 0.0450(11) Uani 1 1 d . . . . .
H29A H 0.2655 -0.1021 0.2430 0.067 Uiso 1 1 calc R U . . .
H29B H 0.2235 -0.0370 0.2948 0.067 Uiso 1 1 calc R U . . .
H29C H 0.3995 -0.0547 0.2791 0.067 Uiso 1 1 calc R U . . .
C30 C 0.0551(5) 0.0943(3) 0.2462(2) 0.0502(12) Uani 1 1 d . . . . .
H30A H -0.0435 0.0856 0.2241 0.075 Uiso 1 1 calc R U . . .
H30B H 0.0637 0.1494 0.2587 0.075 Uiso 1 1 calc R U . . .
H30C H 0.0610 0.0612 0.2844 0.075 Uiso 1 1 calc R U . . .
C31 C 0.1145(6) 0.1736(3) 0.1124(3) 0.0551(14) Uani 1 1 d . . . . .
H31A H 0.1785 0.2044 0.0837 0.083 Uiso 1 1 calc R U . . .
H31B H 0.0783 0.2071 0.1471 0.083 Uiso 1 1 calc R U . . .
H31C H 0.0261 0.1525 0.0885 0.083 Uiso 1 1 calc R U . . .
C32 C 0.3912(7) 0.0838(3) 0.0462(2) 0.0509(12) Uani 1 1 d . . . . .
H32A H 0.3450 0.0464 0.0160 0.076 Uiso 1 1 calc R U . . .
H32B H 0.5030 0.0773 0.0469 0.076 Uiso 1 1 calc R U . . .
H32C H 0.3654 0.1372 0.0328 0.076 Uiso 1 1 calc R U . . .
C33 C 0.5049(6) -0.0513(3) 0.1400(2) 0.0490(11) Uani 1 1 d . . . . .
H33A H 0.5412 -0.0757 0.1799 0.074 Uiso 1 1 calc R U . . .
H33B H 0.5913 -0.0259 0.1188 0.074 Uiso 1 1 calc R U . . .
H33C H 0.4608 -0.0914 0.1118 0.074 Uiso 1 1 calc R U . . .
Cl40 Cl 0.4939(2) 0.20300(9) 0.53275(7) 0.0696(4) Uani 1 1 d . . . . .
Cl41 Cl 0.7846(2) 0.13338(10) 0.57500(9) 0.0764(5) Uani 1 1 d . . . . .
C40 C 0.6066(6) 0.1715(3) 0.5984(2) 0.0499(11) Uani 1 1 d . . . . .
H40A H 0.6245 0.2162 0.6277 0.060 Uiso 1 1 calc R U . . .
H40B H 0.5499 0.1309 0.6220 0.060 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Rh1 C25 2.156(4) . ?
Rh1 C28 2.171(4) . ?
Rh1 C24 2.178(4) . ?
Rh1 C26 2.210(4) . ?
Rh1 C27 2.215(4) . ?
Rh1 P1 2.3284(9) . ?
Rh1 Cl2 2.3966(10) . ?
Rh1 Cl1 2.4288(10) . ?
P1 C12 1.816(4) . ?
P1 C18 1.816(4) . ?
P1 C11A 1.817(11) . ?
P1 C11B 1.838(9) . ?
N1A C6A 1.345(10) . ?
N1A C2A 1.346(12) . ?
C2A N3A 1.324(12) . ?
N3A C4A 1.334(19) . ?
C4A N9A 1.376(17) . ?
C4A C5A 1.391(12) . ?
C5A C6A 1.392(10) . ?
C5A N7A 1.408(10) . ?
C6A N6A 1.355(10) . ?
N7A C8A 1.330(12) . ?
C8A N9A 1.358(11) . ?
N9A C10A 1.467(9) . ?
C10A C11A 1.504(15) . ?
N1B C2B 1.346(11) . ?
N1B C6B 1.354(8) . ?
C2B N3B 1.324(10) . ?
N3B C4B 1.34(2) . ?
C4B N9B 1.378(16) . ?
C4B C5B 1.397(12) . ?
C5B N7B 1.383(10) . ?
C5B C6B 1.404(9) . ?
C6B N6B 1.337(11) . ?
N7B C8B 1.322(12) . ?
C8B N9B 1.368(10) . ?
N9B C10B 1.443(10) . ?
C10B C11B 1.490(15) . ?
C12 C13 1.379(6) . ?
C12 C17 1.384(6) . ?
C13 C14 1.392(6) . ?
C14 C15 1.361(7) . ?
C15 C16 1.375(8) . ?
C16 C17 1.387(7) . ?
C18 C23 1.395(6) . ?
C18 C19 1.399(6) . ?
C19 C20 1.375(7) . ?
C20 C21 1.376(9) . ?
C21 C22 1.363(9) . ?
C22 C23 1.395(7) . ?
C24 C28 1.416(6) . ?
C24 C25 1.444(6) . ?
C24 C29 1.505(5) . ?
C25 C26 1.449(6) . ?
C25 C30 1.490(7) . ?
C26 C27 1.405(7) . ?
C26 C31 1.501(6) . ?
C27 C28 1.457(6) . ?
C27 C32 1.478(6) . ?
C28 C33 1.503(7) . ?
Cl40 C40 1.759(5) . ?
Cl41 C40 1.757(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C25 Rh1 C28 64.83(17) . . ?
C25 Rh1 C24 38.93(16) . . ?
C28 Rh1 C24 38.00(16) . . ?
C25 Rh1 C26 38.74(15) . . ?
C28 Rh1 C26 63.40(17) . . ?
C24 Rh1 C26 63.74(15) . . ?
C25 Rh1 C27 64.46(16) . . ?
C28 Rh1 C27 38.78(16) . . ?
C24 Rh1 C27 64.05(15) . . ?
C26 Rh1 C27 37.03(18) . . ?
C25 Rh1 P1 108.07(11) . . ?
C28 Rh1 P1 124.15(11) . . ?
C24 Rh1 P1 99.96(10) . . ?
C26 Rh1 P1 143.83(13) . . ?
C27 Rh1 P1 162.60(12) . . ?
C25 Rh1 Cl2 102.61(13) . . ?
C28 Rh1 Cl2 151.75(11) . . ?
C24 Rh1 Cl2 140.75(12) . . ?
C26 Rh1 Cl2 90.68(13) . . ?
C27 Rh1 Cl2 113.33(12) . . ?
P1 Rh1 Cl2 83.23(3) . . ?
C25 Rh1 Cl1 156.28(12) . . ?
C28 Rh1 Cl1 93.25(12) . . ?
C24 Rh1 Cl1 125.98(13) . . ?
C26 Rh1 Cl1 124.55(13) . . ?
C27 Rh1 Cl1 92.98(12) . . ?
P1 Rh1 Cl1 91.43(3) . . ?
Cl2 Rh1 Cl1 92.77(4) . . ?
C12 P1 C18 104.19(19) . . ?
C12 P1 C11A 99.5(6) . . ?
C18 P1 C11A 104.5(8) . . ?
C12 P1 C11B 103.9(5) . . ?
C18 P1 C11B 101.7(6) . . ?
C12 P1 Rh1 117.33(14) . . ?
C18 P1 Rh1 113.94(13) . . ?
C11A P1 Rh1 115.5(5) . . ?
C11B P1 Rh1 114.0(6) . . ?
C6A N1A C2A 119.2(8) . . ?
N3A C2A N1A 129.2(10) . . ?
C2A N3A C4A 110.2(9) . . ?
N3A C4A N9A 125.8(10) . . ?
N3A C4A C5A 126.9(13) . . ?
N9A C4A C5A 107.3(13) . . ?
C4A C5A C6A 117.6(10) . . ?
C4A C5A N7A 109.5(10) . . ?
C6A C5A N7A 132.7(8) . . ?
N1A C6A N6A 122.2(8) . . ?
N1A C6A C5A 116.8(7) . . ?
N6A C6A C5A 120.9(8) . . ?
C8A N7A C5A 102.8(7) . . ?
N7A C8A N9A 115.4(8) . . ?
C8A N9A C4A 105.0(8) . . ?
C8A N9A C10A 131.4(8) . . ?
C4A N9A C10A 123.5(9) . . ?
N9A C10A C11A 112.0(8) . . ?
C10A C11A P1 114.6(9) . . ?
C2B N1B C6B 117.6(7) . . ?
N3B C2B N1B 130.1(8) . . ?
C2B N3B C4B 110.5(9) . . ?
N3B C4B N9B 126.3(9) . . ?
N3B C4B C5B 126.9(13) . . ?
N9B C4B C5B 106.5(13) . . ?
N7B C5B C4B 109.8(10) . . ?
N7B C5B C6B 133.5(8) . . ?
C4B C5B C6B 116.4(10) . . ?
N6B C6B N1B 115.5(7) . . ?
N6B C6B C5B 126.0(7) . . ?
N1B C6B C5B 118.5(7) . . ?
C8B N7B C5B 104.2(7) . . ?
N7B C8B N9B 114.1(8) . . ?
C8B N9B C4B 105.3(9) . . ?
C8B N9B C10B 126.2(9) . . ?
C4B N9B C10B 128.4(9) . . ?
N9B C10B C11B 112.7(7) . . ?
C10B C11B P1 120.5(10) . . ?
C13 C12 C17 117.8(4) . . ?
C13 C12 P1 119.5(3) . . ?
C17 C12 P1 122.3(4) . . ?
C12 C13 C14 121.0(4) . . ?
C15 C14 C13 120.3(5) . . ?
C14 C15 C16 119.8(4) . . ?
C15 C16 C17 119.9(5) . . ?
C12 C17 C16 121.2(5) . . ?
C23 C18 C19 117.3(4) . . ?
C23 C18 P1 121.5(3) . . ?
C19 C18 P1 121.2(4) . . ?
C20 C19 C18 122.0(5) . . ?
C19 C20 C21 119.5(5) . . ?
C22 C21 C20 120.0(5) . . ?
C21 C22 C23 121.0(6) . . ?
C22 C23 C18 120.0(5) . . ?
C28 C24 C25 108.3(3) . . ?
C28 C24 C29 124.1(4) . . ?
C25 C24 C29 127.3(4) . . ?
C28 C24 Rh1 70.7(2) . . ?
C25 C24 Rh1 69.7(2) . . ?
C29 C24 Rh1 130.0(3) . . ?
C24 C25 C26 106.4(4) . . ?
C24 C25 C30 127.4(4) . . ?
C26 C25 C30 125.5(4) . . ?
C24 C25 Rh1 71.4(2) . . ?
C26 C25 Rh1 72.7(2) . . ?
C30 C25 Rh1 128.0(3) . . ?
C27 C26 C25 109.6(4) . . ?
C27 C26 C31 126.3(4) . . ?
C25 C26 C31 124.1(5) . . ?
C27 C26 Rh1 71.7(2) . . ?
C25 C26 Rh1 68.6(2) . . ?
C31 C26 Rh1 125.2(3) . . ?
C26 C27 C28 107.1(4) . . ?
C26 C27 C32 127.3(4) . . ?
C28 C27 C32 125.5(5) . . ?
C26 C27 Rh1 71.3(2) . . ?
C28 C27 Rh1 69.0(2) . . ?
C32 C27 Rh1 127.8(3) . . ?
C24 C28 C27 108.4(4) . . ?
C24 C28 C33 126.1(4) . . ?
C27 C28 C33 125.1(4) . . ?
C24 C28 Rh1 71.3(2) . . ?
C27 C28 Rh1 72.3(2) . . ?
C33 C28 Rh1 128.4(3) . . ?
Cl41 C40 Cl40 112.4(3) . . ?

_refine_diff_density_max         1.014
_refine_diff_density_min         -0.960
_refine_diff_density_rms         0.093

####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 1531476'
_audit_update_record             
;
2017-03-04 deposited with the CCDC.
2017-03-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C29 H33 Cl2 Ir N5 P, C H2 Cl2'
_chemical_formula_sum            'C30 H35 Cl4 Ir N5 P'
_chemical_formula_weight         830.60

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   8.7266(2)
_cell_length_b                   17.0401(4)
_cell_length_c                   20.9621(5)
_cell_angle_alpha                90
_cell_angle_beta                 90.9520(10)
_cell_angle_gamma                90
_cell_volume                     3116.68(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    153(2)
_cell_measurement_reflns_used    19205
_cell_measurement_theta_min      2.334
_cell_measurement_theta_max      29.5655

_exptl_crystal_description       needle
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.770
_exptl_crystal_F_000             1640
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_exptl_absorpt_coefficient_mu    4.708
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5545
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_process_details   
; 
 Multi-scan correction included in APEX2 package (Bruker AXS, 2012)
;
_exptl_special_details           
;
 ?
;
_diffrn_ambient_temperature      153(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'Goebel mirror'
_diffrn_source                   microsource
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'Omega and Phi scans'
_diffrn_reflns_number            52452
_diffrn_reflns_av_unetI/netI     0.0311
_diffrn_reflns_av_R_equivalents  0.0471
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         2.390
_diffrn_reflns_theta_max         29.620
_diffrn_reflns_theta_full        27.500
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             8725
_reflns_number_gt                7860
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0149P)²+10.3040P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8725
_refine_ls_number_parameters     483
_refine_ls_number_restraints     32
_refine_ls_R_factor_all          0.0445
_refine_ls_R_factor_gt           0.0364
_refine_ls_wR_factor_ref         0.0753
_refine_ls_wR_factor_gt          0.0736
_refine_ls_goodness_of_fit_ref   1.201
_refine_ls_restrained_S_all      1.199
_refine_ls_shift/su_max          0.039
_refine_ls_shift/su_mean         0.002

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
Ir Ir 0.41251(2) 0.12044(2) 0.20392(2) 0.02283(5) Uani 1 1 d . . . . .
Cl1 Cl 0.67053(11) 0.14103(5) 0.16584(5) 0.02778(19) Uani 1 1 d . . . . .
Cl2 Cl 0.37537(12) 0.26003(5) 0.20903(5) 0.0306(2) Uani 1 1 d . . . . .
P1 P 0.49528(12) 0.13516(5) 0.30869(5) 0.0232(2) Uani 1 1 d D . . . .
N1A N 1.1041(10) 0.4089(5) 0.3130(4) 0.0279(16) Uani 0.5 1 d D . P A 1
C2A C 1.0502(14) 0.3404(6) 0.2886(4) 0.028(2) Uani 0.5 1 d D . P A 1
H2A H 1.0954 0.3243 0.2498 0.034 Uiso 0.5 1 calc R U P A 1
N3A N 0.9442(13) 0.2926(5) 0.3108(4) 0.0254(18) Uani 0.5 1 d D . P A 1
C4A C 0.8925(16) 0.3193(7) 0.3665(11) 0.021(3) Uani 0.5 1 d D . P A 1
C5A C 0.9371(11) 0.3877(5) 0.3975(4) 0.026(2) Uani 0.5 1 d D . P A 1
C6A C 1.0504(9) 0.4331(4) 0.3686(4) 0.0258(16) Uani 0.5 1 d D . P A 1
N6A N 1.1039(13) 0.5000(5) 0.3959(4) 0.030(2) Uani 0.5 1 d D . P A 1
H6A1 H 1.1747 0.5277 0.3767 0.036 Uiso 0.5 1 calc R U P A 1
H6A2 H 1.0679 0.5157 0.4327 0.036 Uiso 0.5 1 calc R U P A 1
N7A N 0.8613(10) 0.3940(5) 0.4563(4) 0.0268(15) Uani 0.5 1 d D . P A 1
C8A C 0.7736(15) 0.3304(7) 0.4556(6) 0.021(2) Uani 0.5 1 d D . P A 1
H8A H 0.7076 0.3178 0.4897 0.025 Uiso 0.5 1 calc R U P A 1
N9A N 0.7844(8) 0.2853(4) 0.4037(4) 0.0240(14) Uani 0.5 1 d D . P A 1
C10A C 0.7100(10) 0.2091(4) 0.3887(4) 0.0271(17) Uani 0.5 1 d D . P A 1
H10A H 0.7878 0.1669 0.3892 0.033 Uiso 0.5 1 calc R U P A 1
H10B H 0.6331 0.1969 0.4214 0.033 Uiso 0.5 1 calc R U P A 1
C11A C 0.634(2) 0.2133(11) 0.3246(10) 0.029(5) Uani 0.5 1 d D . P A 1
H11A H 0.7138 0.2113 0.2916 0.034 Uiso 0.5 1 calc R U P A 1
H11B H 0.5810 0.2645 0.3205 0.034 Uiso 0.5 1 calc R U P A 1
N1B N 0.9148(8) 0.4321(4) 0.4761(3) 0.0264(14) Uani 0.5 1 d D . P A 2
C2B C 0.8191(11) 0.3697(6) 0.4778(5) 0.0278(19) Uani 0.5 1 d D . P A 2
H2B H 0.7660 0.3632 0.5166 0.033 Uiso 0.5 1 calc R U P A 2
N3B N 0.7882(12) 0.3163(7) 0.4334(5) 0.025(2) Uani 0.5 1 d D . P A 2
C4B C 0.8670(17) 0.3326(8) 0.3799(11) 0.023(3) Uani 0.5 1 d D . P A 2
C5B C 0.9723(11) 0.3937(5) 0.3713(4) 0.023(2) Uani 0.5 1 d D . P A 2
C6B C 0.9942(8) 0.4446(4) 0.4227(4) 0.0226(15) Uani 0.5 1 d D . P A 2
N6B N 1.0938(12) 0.5054(5) 0.4229(4) 0.0270(19) Uani 0.5 1 d D . P A 2
H6B1 H 1.1045 0.5349 0.4571 0.032 Uiso 0.5 1 calc R U P A 2
H6B2 H 1.1479 0.5154 0.3888 0.032 Uiso 0.5 1 calc R U P A 2
N7B N 1.0428(10) 0.3837(5) 0.3127(4) 0.0300(17) Uani 0.5 1 d D . P A 2
C8B C 0.9795(13) 0.3190(7) 0.2894(5) 0.029(2) Uani 0.5 1 d D . P A 2
H8B H 1.0061 0.2978 0.2491 0.035 Uiso 0.5 1 calc R U P A 2
N9B N 0.8745(9) 0.2853(5) 0.3270(4) 0.0246(17) Uani 0.5 1 d D . P A 2
C10B C 0.7921(9) 0.2121(4) 0.3147(4) 0.0282(17) Uani 0.5 1 d D . P A 2
H10C H 0.8283 0.1718 0.3455 0.034 Uiso 0.5 1 calc R U P A 2
H10D H 0.8161 0.1934 0.2713 0.034 Uiso 0.5 1 calc R U P A 2
C11B C 0.623(2) 0.2210(10) 0.3200(12) 0.036(6) Uani 0.5 1 d D . P A 2
H11C H 0.5899 0.2613 0.2887 0.043 Uiso 0.5 1 calc R U P A 2
H11D H 0.6026 0.2426 0.3629 0.043 Uiso 0.5 1 calc R U P A 2
C12 C 0.5983(5) 0.0531(2) 0.3448(2) 0.0299(9) Uani 1 1 d . . . . .
C13 C 0.6867(5) 0.0052(2) 0.3071(2) 0.0313(9) Uani 1 1 d . . . . .
H13 H 0.6856 0.0124 0.2622 0.038 Uiso 1 1 calc R U . . .
C14 C 0.7769(6) -0.0532(3) 0.3340(3) 0.0397(11) Uani 1 1 d . . . . .
H14 H 0.8373 -0.0856 0.3074 0.048 Uiso 1 1 calc R U . . .
C15 C 0.7795(6) -0.0647(3) 0.3986(3) 0.0503(14) Uani 1 1 d . . . . .
H15 H 0.8415 -0.1050 0.4168 0.060 Uiso 1 1 calc R U . . .
C16 C 0.6921(8) -0.0176(4) 0.4371(3) 0.0660(19) Uani 1 1 d . . . . .
H16 H 0.6925 -0.0259 0.4819 0.079 Uiso 1 1 calc R U . . .
C17 C 0.6036(8) 0.0417(4) 0.4105(3) 0.0579(17) Uani 1 1 d . . . . .
H17 H 0.5459 0.0750 0.4374 0.069 Uiso 1 1 calc R U . . .
C18 C 0.3426(5) 0.1558(2) 0.36423(19) 0.0274(8) Uani 1 1 d . . . . .
C19 C 0.2537(6) 0.0950(3) 0.3890(2) 0.0389(11) Uani 1 1 d . . . . .
H19 H 0.2755 0.0423 0.3776 0.047 Uiso 1 1 calc R U . . .
C20 C 0.1345(6) 0.1105(4) 0.4299(3) 0.0509(15) Uani 1 1 d . . . . .
H20 H 0.0722 0.0689 0.4448 0.061 Uiso 1 1 calc R U . . .
C21 C 0.1066(7) 0.1866(4) 0.4489(3) 0.0579(17) Uani 1 1 d . . . . .
H21 H 0.0274 0.1973 0.4782 0.069 Uiso 1 1 calc R U . . .
C22 C 0.1922(7) 0.2461(4) 0.4257(3) 0.0519(15) Uani 1 1 d . . . . .
H22 H 0.1725 0.2984 0.4391 0.062 Uiso 1 1 calc R U . . .
C23 C 0.3087(6) 0.2319(3) 0.3825(2) 0.0374(10) Uani 1 1 d . . . . .
H23 H 0.3650 0.2746 0.3656 0.045 Uiso 1 1 calc R U . . .
C24 C 0.2906(5) 0.0092(2) 0.2104(2) 0.0301(9) Uani 1 1 d . . . . .
C25 C 0.1824(5) 0.0732(3) 0.2037(2) 0.0323(9) Uani 1 1 d . . . . .
C26 C 0.2068(5) 0.1074(3) 0.1409(2) 0.0372(11) Uani 1 1 d . . . . .
C27 C 0.3302(5) 0.0691(3) 0.1117(2) 0.0340(10) Uani 1 1 d . . . . .
C28 C 0.3846(5) 0.0082(2) 0.1554(2) 0.0327(10) Uani 1 1 d . . . . .
C29 C 0.2956(6) -0.0516(3) 0.2617(2) 0.0377(11) Uani 1 1 d . . . . .
H29A H 0.2597 -0.1019 0.2443 0.057 Uiso 1 1 calc R U . . .
H29B H 0.2294 -0.0355 0.2966 0.057 Uiso 1 1 calc R U . . .
H29C H 0.4011 -0.0574 0.2778 0.057 Uiso 1 1 calc R U . . .
C30 C 0.0532(6) 0.0920(3) 0.2463(3) 0.0459(12) Uani 1 1 d . . . . .
H30A H -0.0427 0.0725 0.2273 0.069 Uiso 1 1 calc R U . . .
H30B H 0.0465 0.1490 0.2519 0.069 Uiso 1 1 calc R U . . .
H30C H 0.0705 0.0670 0.2879 0.069 Uiso 1 1 calc R U . . .
C31 C 0.1157(6) 0.1742(3) 0.1130(3) 0.0512(15) Uani 1 1 d . . . . .
H31A H 0.1847 0.2104 0.0912 0.077 Uiso 1 1 calc R U . . .
H31B H 0.0633 0.2021 0.1472 0.077 Uiso 1 1 calc R U . . .
H31C H 0.0397 0.1537 0.0823 0.077 Uiso 1 1 calc R U . . .
C32 C 0.3914(7) 0.0844(3) 0.0471(2) 0.0475(13) Uani 1 1 d . . . . .
H32A H 0.3564 0.0431 0.0177 0.071 Uiso 1 1 calc R U . . .
H32B H 0.5037 0.0846 0.0492 0.071 Uiso 1 1 calc R U . . .
H32C H 0.3546 0.1354 0.0317 0.071 Uiso 1 1 calc R U . . .
C33 C 0.5041(6) -0.0512(3) 0.1404(3) 0.0430(12) Uani 1 1 d . . . . .
H33A H 0.5431 -0.0748 0.1800 0.065 Uiso 1 1 calc R U . . .
H33B H 0.5885 -0.0257 0.1181 0.065 Uiso 1 1 calc R U . . .
H33C H 0.4592 -0.0921 0.1130 0.065 Uiso 1 1 calc R U . . .
Cl40 Cl 0.4959(2) 0.20250(9) 0.53349(7) 0.0682(5) Uani 1 1 d . . . . .
Cl41 Cl 0.7879(2) 0.13240(11) 0.57320(9) 0.0743(5) Uani 1 1 d . . . . .
C40 C 0.6106(7) 0.1688(3) 0.5975(2) 0.0457(12) Uani 1 1 d . . . . .
H40A H 0.6281 0.2124 0.6279 0.055 Uiso 1 1 calc R U . . .
H40B H 0.5551 0.1268 0.6202 0.055 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ir C25 2.163(4) . ?
Ir C28 2.177(4) . ?
Ir C24 2.180(4) . ?
Ir C26 2.223(4) . ?
Ir C27 2.230(4) . ?
Ir P1 2.3142(10) . ?
Ir Cl2 2.4033(9) . ?
Ir Cl1 2.4269(10) . ?
P1 C18 1.818(5) . ?
P1 C12 1.820(4) . ?
P1 C11A 1.825(10) . ?
P1 C11B 1.850(10) . ?
N1A C6A 1.329(10) . ?
N1A C2A 1.356(11) . ?
C2A N3A 1.322(12) . ?
N3A C4A 1.338(18) . ?
C4A N9A 1.364(16) . ?
C4A C5A 1.388(12) . ?
C5A C6A 1.401(10) . ?
C5A N7A 1.413(11) . ?
C6A N6A 1.353(9) . ?
N7A C8A 1.326(13) . ?
C8A N9A 1.336(10) . ?
N9A C10A 1.482(8) . ?
C10A C11A 1.492(16) . ?
N1B C6B 1.343(10) . ?
N1B C2B 1.353(11) . ?
C2B N3B 1.327(11) . ?
N3B C4B 1.35(2) . ?
C4B N9B 1.374(14) . ?
C4B C5B 1.402(12) . ?
C5B N7B 1.393(11) . ?
C5B C6B 1.394(10) . ?
C6B N6B 1.352(10) . ?
N7B C8B 1.323(12) . ?
C8B N9B 1.348(11) . ?
N9B C10B 1.460(9) . ?
C10B C11B 1.49(2) . ?
C12 C13 1.380(6) . ?
C12 C17 1.391(7) . ?
C13 C14 1.383(6) . ?
C14 C15 1.367(7) . ?
C15 C16 1.378(8) . ?
C16 C17 1.384(7) . ?
C18 C23 1.386(6) . ?
C18 C19 1.400(6) . ?
C19 C20 1.384(8) . ?
C20 C21 1.380(9) . ?
C21 C22 1.355(9) . ?
C22 C23 1.393(7) . ?
C24 C28 1.426(7) . ?
C24 C25 1.448(6) . ?
C24 C29 1.493(5) . ?
C25 C26 1.460(6) . ?
C25 C30 1.485(7) . ?
C26 C27 1.408(7) . ?
C26 C31 1.500(6) . ?
C27 C28 1.459(6) . ?
C27 C32 1.487(7) . ?
C28 C33 1.491(7) . ?
Cl40 C40 1.758(5) . ?
Cl41 C40 1.751(6) . ?

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
C25 Ir C28 64.90(18) . . ?
C25 Ir C24 38.96(16) . . ?
C28 Ir C24 38.20(17) . . ?
C25 Ir C26 38.86(16) . . ?
C28 Ir C26 63.37(17) . . ?
C24 Ir C26 63.90(15) . . ?
C25 Ir C27 64.35(18) . . ?
C28 Ir C27 38.66(16) . . ?
C24 Ir C27 64.07(16) . . ?
C26 Ir C27 36.87(19) . . ?
C25 Ir P1 108.48(12) . . ?
C28 Ir P1 124.67(11) . . ?
C24 Ir P1 100.36(11) . . ?
C26 Ir P1 144.24(14) . . ?
C27 Ir P1 163.01(12) . . ?
C25 Ir Cl2 104.04(12) . . ?
C28 Ir Cl2 151.17(11) . . ?
C24 Ir Cl2 142.37(13) . . ?
C26 Ir Cl2 90.99(12) . . ?
C27 Ir Cl2 112.64(12) . . ?
P1 Ir Cl2 83.72(3) . . ?
C25 Ir Cl1 156.85(13) . . ?
C28 Ir Cl1 94.05(13) . . ?
C24 Ir Cl1 127.07(13) . . ?
C26 Ir Cl1 124.30(14) . . ?
C27 Ir Cl1 93.36(13) . . ?
P1 Ir Cl1 91.13(4) . . ?
Cl2 Ir Cl1 89.89(3) . . ?
C18 P1 C12 104.2(2) . . ?
C18 P1 C11A 103.4(9) . . ?
C12 P1 C11A 99.4(6) . . ?
C18 P1 C11B 102.1(9) . . ?
C12 P1 C11B 105.2(6) . . ?
C18 P1 Ir 114.09(13) . . ?
C12 P1 Ir 117.10(14) . . ?
C11A P1 Ir 116.6(6) . . ?
C11B P1 Ir 112.7(8) . . ?
C6A N1A C2A 118.3(8) . . ?
N3A C2A N1A 129.7(9) . . ?
C2A N3A C4A 110.2(8) . . ?
N3A C4A N9A 127.0(10) . . ?
N3A C4A C5A 126.8(12) . . ?
N9A C4A C5A 106.2(12) . . ?
C4A C5A C6A 117.1(10) . . ?
C4A C5A N7A 109.9(9) . . ?
C6A C5A N7A 132.8(8) . . ?
N1A C6A N6A 120.5(8) . . ?
N1A C6A C5A 118.0(7) . . ?
N6A C6A C5A 121.6(8) . . ?
C8A N7A C5A 101.9(8) . . ?
N7A C8A N9A 115.5(10) . . ?
C8A N9A C4A 106.3(8) . . ?
C8A N9A C10A 129.7(9) . . ?
C4A N9A C10A 123.8(8) . . ?
C11A C10A N9A 109.6(7) . . ?
C10A C11A P1 114.4(9) . . ?
C6B N1B C2B 118.3(7) . . ?
N3B C2B N1B 129.7(10) . . ?
C2B N3B C4B 109.9(10) . . ?
N3B C4B N9B 125.4(10) . . ?
N3B C4B C5B 127.1(13) . . ?
N9B C4B C5B 106.9(12) . . ?
N7B C5B C6B 134.5(8) . . ?
N7B C5B C4B 108.9(9) . . ?
C6B C5B C4B 116.4(10) . . ?
N1B C6B N6B 117.3(7) . . ?
N1B C6B C5B 118.6(7) . . ?
N6B C6B C5B 124.0(8) . . ?
C8B N7B C5B 103.9(8) . . ?
N7B C8B N9B 115.0(10) . . ?
C8B N9B C4B 105.4(9) . . ?
C8B N9B C10B 126.7(10) . . ?
C4B N9B C10B 127.9(10) . . ?
N9B C10B C11B 112.7(8) . . ?
C10B C11B P1 120.3(13) . . ?
C13 C12 C17 118.3(4) . . ?
C13 C12 P1 119.6(3) . . ?
C17 C12 P1 121.8(4) . . ?
C12 C13 C14 120.9(4) . . ?
C15 C14 C13 120.4(5) . . ?
C14 C15 C16 119.8(5) . . ?
C15 C16 C17 119.9(5) . . ?
C16 C17 C12 120.7(5) . . ?
C23 C18 C19 117.9(5) . . ?
C23 C18 P1 121.4(3) . . ?
C19 C18 P1 120.7(4) . . ?
C20 C19 C18 121.0(5) . . ?
C21 C20 C19 119.7(5) . . ?
C22 C21 C20 120.0(6) . . ?
C21 C22 C23 121.1(6) . . ?
C18 C23 C22 120.3(5) . . ?
C28 C24 C25 108.2(4) . . ?
C28 C24 C29 124.3(4) . . ?
C25 C24 C29 127.1(4) . . ?
C28 C24 Ir 70.8(2) . . ?
C25 C24 Ir 69.9(2) . . ?
C29 C24 Ir 129.8(3) . . ?
C24 C25 C26 106.5(4) . . ?
C24 C25 C30 127.2(4) . . ?
C26 C25 C30 125.4(4) . . ?
C24 C25 Ir 71.1(2) . . ?
C26 C25 Ir 72.8(2) . . ?
C30 C25 Ir 129.3(3) . . ?
C27 C26 C25 109.3(4) . . ?
C27 C26 C31 125.9(5) . . ?
C25 C26 C31 124.8(5) . . ?
C27 C26 Ir 71.8(2) . . ?
C25 C26 Ir 68.4(2) . . ?
C31 C26 Ir 125.0(3) . . ?
C26 C27 C28 107.4(4) . . ?
C26 C27 C32 127.2(4) . . ?
C28 C27 C32 125.4(5) . . ?
C26 C27 Ir 71.3(2) . . ?
C28 C27 Ir 68.7(2) . . ?
C32 C27 Ir 127.3(3) . . ?
C24 C28 C27 108.4(4) . . ?
C24 C28 C33 126.3(4) . . ?
C27 C28 C33 124.8(4) . . ?
C24 C28 Ir 71.0(2) . . ?
C27 C28 Ir 72.6(2) . . ?
C33 C28 Ir 128.5(3) . . ?
Cl41 C40 Cl40 112.8(3) . . ?

_refine_diff_density_max         1.656
_refine_diff_density_min         -1.093
_refine_diff_density_rms         0.116

####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 1531479'
_audit_update_record             
;
2017-02-07 deposited with the CCDC.
2017-03-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C29 H33 Cl1 Ir N5 P, Cl, C H Cl3'
_chemical_formula_sum            'C30 H34 Cl5 Ir N5 P'
_chemical_formula_weight         865.04

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

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

_cell_length_a                   13.8919(2)
_cell_length_b                   17.5284(2)
_cell_length_c                   14.0531(2)
_cell_angle_alpha                90
_cell_angle_beta                 108.4630(10)
_cell_angle_gamma                90
_cell_volume                     3245.83(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    153(2)
_cell_measurement_reflns_used    31585
_cell_measurement_theta_min      2.324
_cell_measurement_theta_max      31.0295

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.770
_exptl_crystal_F_000             1704
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.10
_exptl_absorpt_coefficient_mu    4.605
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5667
_exptl_absorpt_correction_T_max  0.7462
_exptl_absorpt_process_details   
; 
 Multi-scan correction included in APEX2 package (Bruker AXS, 2012)
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      153(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'Goebel mirror'
_diffrn_source                   microsource
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'Omega and Phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            58315
_diffrn_reflns_av_unetI/netI     0.0194
_diffrn_reflns_av_R_equivalents  0.0286
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         3.595
_diffrn_reflns_theta_max         31.024
_diffrn_reflns_theta_full        27.500
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             10224
_reflns_number_gt                9435
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0262P)²+2.2458P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10224
_refine_ls_number_parameters     392
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0204
_refine_ls_R_factor_gt           0.0178
_refine_ls_wR_factor_ref         0.0462
_refine_ls_wR_factor_gt          0.0452
_refine_ls_goodness_of_fit_ref   0.966
_refine_ls_restrained_S_all      0.966
_refine_ls_shift/su_max          0.025
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir Ir 0.47428(2) 0.23414(2) 0.18255(2) 0.01212(2) Uani 1 1 d . . . . .
Cl1 Cl 0.36796(3) 0.16329(2) 0.04262(3) 0.02149(8) Uani 1 1 d . . . . .
Cl2 Cl 0.11533(4) 0.23836(3) 0.16742(4) 0.02701(10) Uani 1 1 d . . . . .
P1 P 0.57502(3) 0.25986(2) 0.08559(3) 0.01384(8) Uani 1 1 d . . . . .
N1 N 0.13743(11) 0.50322(9) 0.00548(12) 0.0205(3) Uani 1 1 d . . . . .
C2 C 0.21573(14) 0.53138(10) -0.01951(14) 0.0214(3) Uani 1 1 d . . . . .
H2 H 0.2045 0.5794 -0.0525 0.026 Uiso 1 1 calc R U . . .
N3 N 0.30752(11) 0.50101(8) -0.00436(12) 0.0195(3) Uani 1 1 d . . . . .
C4 C 0.31608(12) 0.43453(9) 0.04438(12) 0.0150(3) Uani 1 1 d . . . . .
C5 C 0.24353(12) 0.39962(9) 0.07716(12) 0.0152(3) Uani 1 1 d . . . . .
C6 C 0.14756(13) 0.43523(10) 0.05328(13) 0.0179(3) Uani 1 1 d . . . . .
N6 N 0.06760(12) 0.40662(10) 0.07459(14) 0.0258(3) Uani 1 1 d D . . . .
N7 N 0.28682(10) 0.33203(8) 0.12349(11) 0.0154(3) Uani 1 1 d . . . . .
H7 H 0.2560 0.2989 0.1510 0.018 Uiso 1 1 calc R U . . .
C8 C 0.38314(11) 0.32413(9) 0.12045(12) 0.0138(3) Uani 1 1 d . . . . .
N9 N 0.39999(10) 0.38706(8) 0.06985(11) 0.0145(2) Uani 1 1 d . . . . .
C10 C 0.48535(12) 0.40173(10) 0.03250(13) 0.0173(3) Uani 1 1 d . . . . .
H10A H 0.5434 0.4214 0.0881 0.021 Uiso 1 1 calc R U . . .
H10B H 0.4657 0.4416 -0.0200 0.021 Uiso 1 1 calc R U . . .
C11 C 0.51825(12) 0.33068(10) -0.01076(13) 0.0175(3) Uani 1 1 d . . . . .
H11A H 0.5680 0.3451 -0.0448 0.021 Uiso 1 1 calc R U . . .
H11B H 0.4586 0.3080 -0.0616 0.021 Uiso 1 1 calc R U . . .
C12 C 0.69762(12) 0.30137(10) 0.15334(13) 0.0176(3) Uani 1 1 d . . . . .
C13 C 0.70008(14) 0.36257(10) 0.21765(14) 0.0214(3) Uani 1 1 d . . . . .
H13 H 0.6384 0.3822 0.2232 0.026 Uiso 1 1 calc R U . . .
C14 C 0.79178(15) 0.39503(12) 0.27358(15) 0.0285(4) Uani 1 1 d . . . . .
H14 H 0.7924 0.4377 0.3154 0.034 Uiso 1 1 calc R U . . .
C15 C 0.88197(16) 0.36522(13) 0.26833(17) 0.0327(5) Uani 1 1 d . . . . .
H15 H 0.9447 0.3865 0.3081 0.039 Uiso 1 1 calc R U . . .
C16 C 0.88127(14) 0.30458(13) 0.20550(17) 0.0302(4) Uani 1 1 d . . . . .
H16 H 0.9435 0.2845 0.2018 0.036 Uiso 1 1 calc R U . . .
C17 C 0.78926(14) 0.27244(11) 0.14716(16) 0.0233(4) Uani 1 1 d . . . . .
H17 H 0.7891 0.2311 0.1035 0.028 Uiso 1 1 calc R U . . .
C18 C 0.60501(12) 0.18110(10) 0.01570(13) 0.0175(3) Uani 1 1 d . . . . .
C19 C 0.62961(14) 0.19242(11) -0.07223(15) 0.0241(4) Uani 1 1 d . . . . .
H19 H 0.6285 0.2424 -0.0988 0.029 Uiso 1 1 calc R U . . .
C21 C 0.65574(14) 0.13040(12) -0.12096(15) 0.0266(4) Uani 1 1 d . . . . .
H21 H 0.6719 0.1383 -0.1810 0.032 Uiso 1 1 calc R U . . .
C22 C 0.65838(15) 0.05790(12) -0.08298(16) 0.0277(4) Uani 1 1 d . . . . .
H22 H 0.6790 0.0162 -0.1152 0.033 Uiso 1 1 calc R U . . .
C23 C 0.63093(19) 0.04568(12) 0.00238(17) 0.0341(5) Uani 1 1 d . . . . .
H23 H 0.6302 -0.0046 0.0273 0.041 Uiso 1 1 calc R U . . .
C24 C 0.60444(17) 0.10719(12) 0.05143(15) 0.0284(4) Uani 1 1 d . . . . .
H24 H 0.5857 0.0986 0.1100 0.034 Uiso 1 1 calc R U . . .
C25 C 0.52312(13) 0.13423(10) 0.28618(13) 0.0185(3) Uani 1 1 d . . . . .
C26 C 0.42755(13) 0.16258(10) 0.29406(13) 0.0191(3) Uani 1 1 d . . . . .
C27 C 0.44294(14) 0.23803(10) 0.33102(13) 0.0188(3) Uani 1 1 d . . . . .
C28 C 0.54696(14) 0.25981(10) 0.34352(13) 0.0187(3) Uani 1 1 d . . . . .
C29 C 0.59680(13) 0.19304(10) 0.31947(12) 0.0183(3) Uani 1 1 d . . . . .
C30 C 0.53999(15) 0.05346(11) 0.26207(16) 0.0258(4) Uani 1 1 d . . . . .
H30A H 0.6108 0.0468 0.2646 0.039 Uiso 1 1 calc R U . . .
H30B H 0.4951 0.0410 0.1946 0.039 Uiso 1 1 calc R U . . .
H30C H 0.5252 0.0195 0.3111 0.039 Uiso 1 1 calc R U . . .
C31 C 0.33320(14) 0.11562(11) 0.27297(16) 0.0255(4) Uani 1 1 d . . . . .
H31A H 0.3469 0.0708 0.3170 0.038 Uiso 1 1 calc R U . . .
H31B H 0.3116 0.0990 0.2028 0.038 Uiso 1 1 calc R U . . .
H31C H 0.2794 0.1463 0.2853 0.038 Uiso 1 1 calc R U . . .
C32 C 0.36940(15) 0.28580(12) 0.36208(15) 0.0259(4) Uani 1 1 d . . . . .
H32A H 0.3001 0.2689 0.3263 0.039 Uiso 1 1 calc R U . . .
H32B H 0.3773 0.3394 0.3459 0.039 Uiso 1 1 calc R U . . .
H32C H 0.3824 0.2805 0.4345 0.039 Uiso 1 1 calc R U . . .
C33 C 0.59642(15) 0.32945(12) 0.39901(14) 0.0257(4) Uani 1 1 d . . . . .
H33A H 0.6042 0.3237 0.4704 0.039 Uiso 1 1 calc R U . . .
H33B H 0.5542 0.3742 0.3723 0.039 Uiso 1 1 calc R U . . .
H33C H 0.6634 0.3362 0.3907 0.039 Uiso 1 1 calc R U . . .
C35 C 0.70837(13) 0.18574(12) 0.33708(15) 0.0246(4) Uani 1 1 d . . . . .
H35A H 0.7409 0.1634 0.4035 0.037 Uiso 1 1 calc R U . . .
H35B H 0.7373 0.2363 0.3338 0.037 Uiso 1 1 calc R U . . .
H35C H 0.7200 0.1527 0.2855 0.037 Uiso 1 1 calc R U . . .
C40 C 0.9947(2) 0.07207(14) 0.17991(17) 0.0399(5) Uani 1 1 d . . . . .
H40 H 1.0230 0.1250 0.1863 0.048 Uiso 1 1 calc R U . . .
Cl40 Cl 0.91919(7) 0.05727(6) 0.05743(5) 0.0640(2) Uani 1 1 d . . . . .
Cl41 Cl 1.09579(6) 0.00626(5) 0.21422(7) 0.0665(2) Uani 1 1 d . . . . .
Cl42 Cl 0.92016(9) 0.06216(6) 0.26092(7) 0.0747(3) Uani 1 1 d . . . . .
H6A H 0.0713(18) 0.3624(10) 0.0981(17) 0.024(6) Uiso 1 1 d D . . . .
H6B H 0.0143(15) 0.4323(13) 0.0528(17) 0.025(6) Uiso 1 1 d D . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ir C8 2.0379(16) . ?
Ir C28 2.2119(18) . ?
Ir C25 2.2410(16) . ?
Ir C29 2.2459(16) . ?
Ir C26 2.2571(17) . ?
Ir C27 2.2633(17) . ?
Ir P1 2.2861(4) . ?
Ir Cl1 2.3981(4) . ?
P1 C18 1.8176(17) . ?
P1 C12 1.8192(17) . ?
P1 C11 1.8220(17) . ?
N1 C2 1.339(2) . ?
N1 C6 1.353(2) . ?
C2 N3 1.335(2) . ?
N3 C4 1.338(2) . ?
C4 C5 1.377(2) . ?
C4 N9 1.384(2) . ?
C5 N7 1.393(2) . ?
C5 C6 1.413(2) . ?
C6 N6 1.336(2) . ?
N7 C8 1.3592(19) . ?
C8 N9 1.372(2) . ?
N9 C10 1.464(2) . ?
C10 C11 1.518(2) . ?
C12 C13 1.396(3) . ?
C12 C17 1.398(2) . ?
C13 C14 1.389(3) . ?
C14 C15 1.381(3) . ?
C15 C16 1.380(3) . ?
C16 C17 1.400(3) . ?
C18 C24 1.390(3) . ?
C18 C19 1.397(2) . ?
C19 C21 1.393(3) . ?
C21 C22 1.374(3) . ?
C22 C23 1.386(3) . ?
C23 C24 1.391(3) . ?
C25 C29 1.423(3) . ?
C25 C26 1.454(2) . ?
C25 C30 1.492(3) . ?
C26 C27 1.412(3) . ?
C26 C31 1.496(2) . ?
C27 C28 1.450(3) . ?
C27 C32 1.489(2) . ?
C28 C29 1.453(2) . ?
C28 C33 1.494(3) . ?
C29 C35 1.496(2) . ?
C40 Cl40 1.728(2) . ?
C40 Cl41 1.762(3) . ?
C40 Cl42 1.774(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C8 Ir C28 107.51(6) . . ?
C8 Ir C25 154.47(6) . . ?
C28 Ir C25 63.14(7) . . ?
C8 Ir C29 144.55(6) . . ?
C28 Ir C29 38.04(6) . . ?
C25 Ir C29 36.99(6) . . ?
C8 Ir C26 116.82(6) . . ?
C28 Ir C26 62.71(7) . . ?
C25 Ir C26 37.72(6) . . ?
C29 Ir C26 62.19(6) . . ?
C8 Ir C27 95.54(6) . . ?
C28 Ir C27 37.80(6) . . ?
C25 Ir C27 62.07(6) . . ?
C29 Ir C27 62.27(6) . . ?
C26 Ir C27 36.41(6) . . ?
C8 Ir P1 90.38(4) . . ?
C28 Ir P1 113.71(5) . . ?
C25 Ir P1 115.15(5) . . ?
C29 Ir P1 97.64(5) . . ?
C26 Ir P1 152.67(5) . . ?
C27 Ir P1 151.19(5) . . ?
C8 Ir Cl1 84.95(5) . . ?
C28 Ir Cl1 155.11(5) . . ?
C25 Ir Cl1 96.28(5) . . ?
C29 Ir Cl1 129.74(5) . . ?
C26 Ir Cl1 92.50(5) . . ?
C27 Ir Cl1 121.55(5) . . ?
P1 Ir Cl1 87.002(15) . . ?
C18 P1 C12 104.46(8) . . ?
C18 P1 C11 103.61(8) . . ?
C12 P1 C11 103.27(8) . . ?
C18 P1 Ir 117.43(6) . . ?
C12 P1 Ir 114.54(6) . . ?
C11 P1 Ir 112.01(5) . . ?
C2 N1 C6 119.31(15) . . ?
N3 C2 N1 128.72(17) . . ?
C2 N3 C4 110.76(15) . . ?
N3 C4 C5 127.06(15) . . ?
N3 C4 N9 125.95(15) . . ?
C5 C4 N9 106.98(14) . . ?
C4 C5 N7 106.31(13) . . ?
C4 C5 C6 117.37(15) . . ?
N7 C5 C6 136.20(15) . . ?
N6 C6 N1 118.59(15) . . ?
N6 C6 C5 124.74(16) . . ?
N1 C6 C5 116.67(15) . . ?
C8 N7 C5 110.83(13) . . ?
N7 C8 N9 105.40(13) . . ?
N7 C8 Ir 123.35(11) . . ?
N9 C8 Ir 131.25(11) . . ?
C8 N9 C4 110.45(13) . . ?
C8 N9 C10 128.15(13) . . ?
C4 N9 C10 120.89(13) . . ?
N9 C10 C11 112.35(13) . . ?
C10 C11 P1 112.06(12) . . ?
C13 C12 C17 118.86(16) . . ?
C13 C12 P1 118.23(13) . . ?
C17 C12 P1 122.84(14) . . ?
C14 C13 C12 120.73(18) . . ?
C15 C14 C13 120.0(2) . . ?
C16 C15 C14 120.20(19) . . ?
C15 C16 C17 120.33(19) . . ?
C12 C17 C16 119.87(19) . . ?
C24 C18 C19 118.88(17) . . ?
C24 C18 P1 118.95(14) . . ?
C19 C18 P1 122.17(14) . . ?
C21 C19 C18 119.93(18) . . ?
C22 C21 C19 120.66(18) . . ?
C21 C22 C23 119.88(18) . . ?
C22 C23 C24 119.9(2) . . ?
C18 C24 C23 120.71(19) . . ?
C29 C25 C26 107.84(15) . . ?
C29 C25 C30 127.86(16) . . ?
C26 C25 C30 123.68(16) . . ?
C29 C25 Ir 71.69(9) . . ?
C26 C25 Ir 71.74(9) . . ?
C30 C25 Ir 129.14(13) . . ?
C27 C26 C25 108.21(15) . . ?
C27 C26 C31 127.55(16) . . ?
C25 C26 C31 124.10(16) . . ?
C27 C26 Ir 72.04(10) . . ?
C25 C26 Ir 70.54(9) . . ?
C31 C26 Ir 126.51(13) . . ?
C26 C27 C28 108.66(15) . . ?
C26 C27 C32 126.61(17) . . ?
C28 C27 C32 124.48(17) . . ?
C26 C27 Ir 71.56(10) . . ?
C28 C27 Ir 69.18(10) . . ?
C32 C27 Ir 129.59(13) . . ?
C27 C28 C29 106.84(15) . . ?
C27 C28 C33 123.66(16) . . ?
C29 C28 C33 127.25(17) . . ?
C27 C28 Ir 73.02(10) . . ?
C29 C28 Ir 72.25(10) . . ?
C33 C28 Ir 133.29(13) . . ?
C25 C29 C28 108.28(15) . . ?
C25 C29 C35 126.31(16) . . ?
C28 C29 C35 125.14(17) . . ?
C25 C29 Ir 71.32(9) . . ?
C28 C29 Ir 69.71(9) . . ?
C35 C29 Ir 129.33(12) . . ?
Cl40 C40 Cl41 110.73(16) . . ?
Cl40 C40 Cl42 109.32(14) . . ?
Cl41 C40 Cl42 109.69(13) . . ?

_refine_diff_density_max         1.081
_refine_diff_density_min         -0.760
_refine_diff_density_rms         0.081

_shelxl_version_number           2013-4

