# Electronic Supplementary Material (ESI) for Dalton Transactions.
# 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_1b
_audit_block_doi                 10.5517/cc11zx97
_database_code_depnum_ccdc_archive 'CCDC 983019'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1021/om5000985 2014
_audit_update_record             
;
2014-05-13 deposited with the CCDC.
2015-10-14 downloaded from the CCDC.
;

_exptl_special_details           
; 
 The crystal was 
placed in the cold stream of an Oxford 
Cryosystems open-flow nitrogen cryostat (Cosier & 
Glazer, 1986) with a nominal stability of 0.1K. 
 
Cosier, J. & Glazer, A.M., 1986. J. Appl. Cryst. 105 107. 
;
_refine_special_details          
; 
? 
;
# End of 'script/refcif.dat' 
#end of refcif 
_cell_length_a                   11.3781(2)
_cell_length_b                   12.6054(4)
_cell_length_c                   18.8891(6)
_cell_angle_alpha                71.3895(12)
_cell_angle_beta                 76.4431(16)
_cell_angle_gamma                72.4232(16)
_cell_volume                     2418.91(12)

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   'P -1 '
_symmetry_space_group_name_Hall  ?
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Cl 0.1484 0.1585 11.4604 0.0104 7.1964 1.1662 6.2556 18.5194 1.6455 47.7784
-9.5574 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
P 0.1023 0.0942 6.4345 1.9067 4.1791 27.1570 1.7800 0.5260 1.4908 68.1645
1.1149 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Ru -1.2594 0.8363 19.2674 0.8085 12.9182 8.4347 4.8634 24.7997 1.5676 94.2928
5.3787 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            2

# Given Formula = C55 H47 Cl2 N2 P3 Ru1 
# Dc =      1.37 Fooo =   1112.00 Mu =      5.73 M =   1000.89
# Found Formula = C56 H49 Cl4 N2 P3 Ru1 
# Dc =      1.49 FOOO =   1112.00 Mu =      6.86 M =   1085.82

_chemical_formula_sum            'C56 H49 Cl4 N2 P3 Ru'
_chemical_formula_moiety         'C55 H47 Cl2 N2 P3 Ru, C H2 Cl2'
_chemical_compound_source        'Research School of Chemistry'
_chemical_formula_weight         1085.82


_cell_measurement_reflns_used    36577
_cell_measurement_theta_min      2.55
_cell_measurement_theta_max      27
_cell_measurement_temperature    200

_exptl_crystal_description       needle
_exptl_crystal_colour            orange
_exptl_crystal_size_min          0.040
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_max          0.280

_exptl_crystal_density_diffrn    1.491
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             1112
_exptl_absorpt_coefficient_mu    0.686

# Absorption correction 

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 0 0 0.140
-1 0 0 0.140
0 1 0 0.020
0 -1 0 0.020
0 0 1 0.020
0 0 -1 0.080
-1 0 -1 0.153


_exptl_absorpt_correction_type   integration
_exptl_absorpt_correction_T_min  0.902
_exptl_absorpt_correction_T_max  0.979
_exptl_absorpt_process_details   
;
Gaussian integration (Coppens, 1970)
;

# For a Kappa CCD, set Tmin to 1.0 and 
# Tmax to the ratio of max:min frame scales in scale_all.log 
_diffrn_measurement_device       'Nonius KappaCCD'
_diffrn_measurement_device_type  Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_method       ω

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'COLLECT (Nonius, 2001).'
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'ORTEP-3 for Windows v. 2.01'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        ?

_diffrn_ambient_temperature      200
_diffrn_reflns_number            46625
_reflns_number_total             11119
_diffrn_reflns_av_R_equivalents  0.060
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 11119 
# Theoretical number of reflections is about 22316 


_diffrn_reflns_theta_min         2.617
_diffrn_reflns_theta_max         27.539
_diffrn_measured_fraction_theta_max 0.994

_diffrn_reflns_theta_full        26.989
_diffrn_measured_fraction_theta_full 0.996


_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_reflns_limit_h_min              -14
_reflns_limit_h_max              14
_reflns_limit_k_min              -15
_reflns_limit_k_max              16
_reflns_limit_l_min              0
_reflns_limit_l_max              24

_oxford_diffrn_Wilson_B_factor   2.64
_oxford_diffrn_Wilson_scale      17.50

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

_refine_diff_density_min         -0.90
_refine_diff_density_max         0.90


# The current dictionary definitions do not cover the 
# situation where the reflections used for refinement were 
# selected by a user-defined sigma threshold 


# The values actually used during refinement 
_oxford_reflns_threshold_expression_ref I>-10.0\s(I)
_refine_ls_number_reflns         11091
_refine_ls_number_restraints     8
_refine_ls_number_parameters     605
_oxford_refine_ls_R_factor_ref   0.0717
_refine_ls_wR_factor_ref         0.0964
_refine_ls_goodness_of_fit_ref   0.9639
_refine_ls_shift/su_max          0.0008686
_refine_ls_shift/su_mean         4.1432071


# The values computed from all data 
_oxford_reflns_number_all        11091
_refine_ls_R_factor_all          0.0717
_refine_ls_wR_factor_all         0.0964

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                7968
_refine_ls_R_factor_gt           0.0416
_refine_ls_wR_factor_gt          0.0854

# choose from: rm (reference molecule of known chirality), 
# ad (anomolous dispersion - Flack), rmad (rm and ad), 
# syn (from synthesis), unk (unknown) or . (not applicable). 
_chemical_absolute_configuration .


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    none # none, undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.04P)² + 2.12P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atomsattached to an atom.

# ..._refinement_flags_... 
# . no refinement constraints           S special position constraint on site
# G rigid group refinement of site      R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond)  P partial occupancy constraint


loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_oxford_atom_site_special_shape
_atom_site_attached_hydrogens
C1 C 0.5991(3) 0.5443(3) 0.14514(18) 0.0402 1.0000 Uani . . . . . . .
C2 C 0.4730(3) 0.4281(3) 0.14091(18) 0.0407 1.0000 Uani . . . . . . .
C3 C 0.4403(3) 0.3699(3) 0.1012(2) 0.0478 1.0000 Uani . . . . . . .
C4 C 0.3146(4) 0.3670(3) 0.1087(2) 0.0585 1.0000 Uani . . . . . . .
C5 C 0.2233(3) 0.4226(4) 0.1555(2) 0.0623 1.0000 Uani . . . . . . .
C6 C 0.2525(3) 0.4834(3) 0.1967(2) 0.0557 1.0000 Uani . . . . . . .
C7 C 0.1626(3) 0.5390(4) 0.2473(2) 0.0698 1.0000 Uani . . . . . . .
C8 C 0.1943(3) 0.5950(4) 0.2886(2) 0.0693 1.0000 Uani . . . . . . .
C9 C 0.3174(3) 0.6021(3) 0.2802(2) 0.0570 1.0000 Uani . . . . . . .
C10 C 0.4090(3) 0.5502(3) 0.23061(19) 0.0445 1.0000 Uani . . . . . . .
C11 C 0.3796(3) 0.4883(3) 0.18865(19) 0.0450 1.0000 Uani . . . . . . .
C22 C 0.6051(3) 0.5216(3) 0.27811(19) 0.0397 1.0000 Uani . . . . . . .
C21 C 0.6860(3) 0.4105(3) 0.06712(17) 0.0378 1.0000 Uani . . . . . . .
C31 C 0.7281(3) 0.1928(3) 0.03711(17) 0.0402 1.0000 Uani . . . . . . .
C32 C 0.7565(4) 0.2266(3) -0.04159(19) 0.0548 1.0000 Uani . . . . . . .
C33 C 0.7062(4) 0.1891(4) -0.0864(2) 0.0634 1.0000 Uani . . . . . . .
C34 C 0.6261(4) 0.1194(4) -0.0533(2) 0.0682 1.0000 Uani . . . . . . .
C35 C 0.5998(4) 0.0818(4) 0.0240(2) 0.0699 1.0000 Uani . . . . . . .
C36 C 0.6502(3) 0.1183(3) 0.0696(2) 0.0539 1.0000 Uani . . . . . . .
C41 C 0.9377(3) 0.2642(3) 0.04509(17) 0.0379 1.0000 Uani . . . . . . .
C42 C 1.0356(4) 0.1730(4) 0.0676(2) 0.0693 1.0000 Uani . . . . . . .
C43 C 1.1570(4) 0.1717(4) 0.0318(3) 0.0805 1.0000 Uani . . . . . . .
C44 C 1.1818(3) 0.2610(4) -0.0266(2) 0.0571 1.0000 Uani . . . . . . .
C45 C 1.0879(4) 0.3531(3) -0.0483(2) 0.0636 1.0000 Uani . . . . . . .
C46 C 0.9664(3) 0.3559(3) -0.0130(2) 0.0600 1.0000 Uani . . . . . . .
C51 C 0.4925(3) 0.3579(3) 0.38789(17) 0.0353 1.0000 Uani . . . . . . .
C52 C 0.4589(3) 0.4186(3) 0.44251(19) 0.0456 1.0000 Uani . . . . . . .
C53 C 0.3412(3) 0.4303(3) 0.4860(2) 0.0512 1.0000 Uani . . . . . . .
C54 C 0.2567(3) 0.3785(3) 0.4756(2) 0.0500 1.0000 Uani . . . . . . .
C55 C 0.2890(3) 0.3179(3) 0.42263(19) 0.0438 1.0000 Uani . . . . . . .
C56 C 0.4060(3) 0.3075(3) 0.37823(18) 0.0379 1.0000 Uani . . . . . . .
C61 C 0.7480(3) 0.3507(3) 0.38552(17) 0.0355 1.0000 Uani . . . . . . .
C62 C 0.7394(3) 0.2804(3) 0.45903(18) 0.0415 1.0000 Uani . . . . . . .
C63 C 0.8237(3) 0.2672(3) 0.5063(2) 0.0494 1.0000 Uani . . . . . . .
C64 C 0.9168(3) 0.3259(3) 0.4799(2) 0.0510 1.0000 Uani . . . . . . .
C65 C 0.9257(3) 0.3972(3) 0.4081(2) 0.0477 1.0000 Uani . . . . . . .
C66 C 0.8425(3) 0.4102(3) 0.36022(19) 0.0407 1.0000 Uani . . . . . . .
C71 C 1.0012(3) 0.0866(3) 0.27524(16) 0.0349 1.0000 Uani . . . . . . .
C72 C 1.0376(3) 0.1695(3) 0.29375(18) 0.0404 1.0000 Uani . . . . . . .
C73 C 1.1604(3) 0.1736(3) 0.28014(19) 0.0510 1.0000 Uani . . . . . . .
C74 C 1.2501(3) 0.0966(4) 0.2465(2) 0.0626 1.0000 Uani . . . . . . .
C75 C 1.2175(3) 0.0097(5) 0.2315(3) 0.0749 1.0000 Uani . . . . . . .
C76 C 1.0939(3) 0.0045(4) 0.2458(2) 0.0571 1.0000 Uani . . . . . . .
C81 C 0.7917(3) 0.0533(2) 0.38961(16) 0.0329 1.0000 Uani . . . . . . .
C82 C 0.8808(3) -0.0039(3) 0.43743(17) 0.0403 1.0000 Uani . . . . . . .
C83 C 0.8457(3) -0.0402(3) 0.51502(18) 0.0459 1.0000 Uani . . . . . . .
C84 C 0.7217(3) -0.0200(3) 0.54610(18) 0.0456 1.0000 Uani . . . . . . .
C85 C 0.6319(3) 0.0358(3) 0.49936(18) 0.0419 1.0000 Uani . . . . . . .
C86 C 0.6663(3) 0.0711(3) 0.42169(17) 0.0361 1.0000 Uani . . . . . . .
C91 C 0.8391(3) -0.0381(3) 0.26497(18) 0.0376 1.0000 Uani . . . . . . .
C92 C 0.8368(3) -0.1413(3) 0.3212(2) 0.0520 1.0000 Uani . . . . . . .
C93 C 0.8517(4) -0.2433(3) 0.3020(2) 0.0647 1.0000 Uani . . . . . . .
C94 C 0.8688(3) -0.2442(3) 0.2281(2) 0.0572 1.0000 Uani . . . . . . .
C95 C 0.8713(4) -0.1427(3) 0.1720(2) 0.0555 1.0000 Uani . . . . . . .
C96 C 0.8550(3) -0.0415(3) 0.1915(2) 0.0477 1.0000 Uani . . . . . . .
C97 C 0.4692(5) 0.1265(4) 0.7059(3) 0.0838 1.0000 Uani D . . . . . .
Ru1 Ru 0.71509(2) 0.26759(2) 0.221372(13) 0.0287 1.0000 Uani . . . . . . .
P3 P 0.83358(6) 0.09738(6) 0.28671(4) 0.0306 1.0000 Uani . . . . . . .
Cl1 Cl 0.55720(6) 0.16181(6) 0.24714(4) 0.0339 1.0000 Uani . . . . . . .
Cl2 Cl 0.87147(6) 0.37718(6) 0.18678(4) 0.0351 1.0000 Uani . . . . . . .
P2 P 0.64061(6) 0.36132(6) 0.32210(4) 0.0316 1.0000 Uani . . . . . . .
P1 P 0.77893(7) 0.26020(7) 0.09396(4) 0.0339 1.0000 Uani . . . . . . .
Cl3 Cl 0.45911(11) 0.16623(11) 0.78870(7) 0.0825 1.0000 Uani . . . . . . .
N2 N 0.5321(2) 0.5624(2) 0.21602(15) 0.0408 1.0000 Uani . . . . . . .
N1 N 0.6013(2) 0.4288(2) 0.13803(14) 0.0349 1.0000 Uani . . . . . . .
H11 H 0.6847 0.5478 0.1409 0.0478 1.0000 Uiso R . . . . . .
H12 H 0.5597 0.6037 0.1038 0.0479 1.0000 Uiso R . . . . . .
H31 H 0.5009 0.3313 0.0695 0.0579 1.0000 Uiso R . . . . . .
H41 H 0.2948 0.3265 0.0818 0.0687 1.0000 Uiso R . . . . . .
H51 H 0.1410 0.4204 0.1603 0.0760 1.0000 Uiso R . . . . . .
H71 H 0.0796 0.5377 0.2519 0.0842 1.0000 Uiso R . . . . . .
H81 H 0.1338 0.6291 0.3224 0.0838 1.0000 Uiso R . . . . . .
H91 H 0.3384 0.6416 0.3080 0.0690 1.0000 Uiso R . . . . . .
H221 H 0.6836 0.5432 0.2581 0.0480 1.0000 Uiso R . . . . . .
H222 H 0.5602 0.5596 0.3175 0.0480 1.0000 Uiso R . . . . . .
H212 H 0.7412 0.4611 0.0521 0.0460 1.0000 Uiso R . . . . . .
H211 H 0.6408 0.4257 0.0263 0.0460 1.0000 Uiso R . . . . . .
H321 H 0.8100 0.2755 -0.0643 0.0670 1.0000 Uiso R . . . . . .
H331 H 0.7261 0.2130 -0.1388 0.0781 1.0000 Uiso R . . . . . .
H341 H 0.5898 0.0960 -0.0836 0.0820 1.0000 Uiso R . . . . . .
H351 H 0.5479 0.0319 0.0460 0.0844 1.0000 Uiso R . . . . . .
H361 H 0.6315 0.0934 0.1222 0.0642 1.0000 Uiso R . . . . . .
H421 H 1.0198 0.1101 0.1083 0.0845 1.0000 Uiso R . . . . . .
H431 H 1.2220 0.1090 0.0487 0.0973 1.0000 Uiso R . . . . . .
H441 H 1.2634 0.2587 -0.0517 0.0690 1.0000 Uiso R . . . . . .
H451 H 1.1046 0.4161 -0.0880 0.0763 1.0000 Uiso R . . . . . .
H461 H 0.9022 0.4207 -0.0280 0.0723 1.0000 Uiso R . . . . . .
H521 H 0.5157 0.4521 0.4500 0.0558 1.0000 Uiso R . . . . . .
H531 H 0.3194 0.4717 0.5220 0.0620 1.0000 Uiso R . . . . . .
H541 H 0.1779 0.3856 0.5049 0.0610 1.0000 Uiso R . . . . . .
H551 H 0.2318 0.2828 0.4165 0.0534 1.0000 Uiso R . . . . . .
H561 H 0.4277 0.2675 0.3410 0.0459 1.0000 Uiso R . . . . . .
H621 H 0.6758 0.2412 0.4777 0.0501 1.0000 Uiso R . . . . . .
H631 H 0.8167 0.2191 0.5551 0.0599 1.0000 Uiso R . . . . . .
H641 H 0.9729 0.3171 0.5111 0.0619 1.0000 Uiso R . . . . . .
H651 H 0.9876 0.4377 0.3905 0.0569 1.0000 Uiso R . . . . . .
H661 H 0.8504 0.4584 0.3113 0.0494 1.0000 Uiso R . . . . . .
H721 H 0.9770 0.2222 0.3161 0.0504 1.0000 Uiso R . . . . . .
H731 H 1.1826 0.2296 0.2933 0.0613 1.0000 Uiso R . . . . . .
H741 H 1.3330 0.1021 0.2339 0.0751 1.0000 Uiso R . . . . . .
H751 H 1.2799 -0.0464 0.2115 0.0911 1.0000 Uiso R . . . . . .
H761 H 1.0720 -0.0550 0.2357 0.0678 1.0000 Uiso R . . . . . .
H821 H 0.9651 -0.0183 0.4170 0.0489 1.0000 Uiso R . . . . . .
H831 H 0.9072 -0.0792 0.5466 0.0553 1.0000 Uiso R . . . . . .
H841 H 0.6982 -0.0438 0.5983 0.0549 1.0000 Uiso R . . . . . .
H851 H 0.5470 0.0505 0.5204 0.0502 1.0000 Uiso R . . . . . .
H861 H 0.6053 0.1073 0.3902 0.0441 1.0000 Uiso R . . . . . .
H921 H 0.8257 -0.1413 0.3721 0.0632 1.0000 Uiso R . . . . . .
H931 H 0.8493 -0.3120 0.3403 0.0770 1.0000 Uiso R . . . . . .
H941 H 0.8771 -0.3127 0.2159 0.0698 1.0000 Uiso R . . . . . .
H951 H 0.8841 -0.1425 0.1216 0.0671 1.0000 Uiso R . . . . . .
H961 H 0.8550 0.0274 0.1531 0.0570 1.0000 Uiso R . . . . . .
Cl4 Cl 0.4773(7) 0.2338(3) 0.62296(19) 0.0850 0.648(14) Uani D U P . . . .
Cl5 Cl 0.5459(13) 0.2144(6) 0.6354(4) 0.0956 0.352(14) Uani D U P . . . .
H971 H 0.5141 0.0481 0.7112 0.1006 0.3521 Uiso R . . . . . .
H972 H 0.3881 0.1366 0.6956 0.1006 0.3521 Uiso R . . . . . .
H973 H 0.5420 0.0654 0.7027 0.1006 0.6479 Uiso R . . . . . .
H974 H 0.3976 0.0996 0.7103 0.1006 0.6479 Uiso R . . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.24142(11)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 . N2 . 1.427(4) yes
C1 . N1 . 1.496(4) yes
C1 . H11 . 0.972 no
C1 . H12 . 0.979 no
C2 . C3 . 1.372(5) yes
C2 . C11 . 1.420(5) yes
C2 . N1 . 1.451(4) yes
C3 . C4 . 1.414(5) yes
C3 . H31 . 0.928 no
C4 . C5 . 1.370(6) yes
C4 . H41 . 0.927 no
C5 . C6 . 1.400(6) yes
C5 . H51 . 0.927 no
C6 . C7 . 1.409(6) yes
C6 . C11 . 1.436(4) yes
C7 . C8 . 1.369(6) yes
C7 . H71 . 0.932 no
C8 . C9 . 1.399(5) yes
C8 . H81 . 0.925 no
C9 . C10 . 1.382(5) yes
C9 . H91 . 0.937 no
C10 . C11 . 1.424(5) yes
C10 . N2 . 1.409(4) yes
C22 . P2 . 1.878(3) yes
C22 . N2 . 1.464(4) yes
C22 . H221 . 0.969 no
C22 . H222 . 0.972 no
C21 . P1 . 1.842(3) yes
C21 . N1 . 1.495(4) yes
C21 . H212 . 0.962 no
C21 . H211 . 0.963 no
C31 . C32 . 1.396(5) yes
C31 . C36 . 1.386(5) yes
C31 . P1 . 1.839(3) yes
C32 . C33 . 1.382(5) yes
C32 . H321 . 0.933 no
C33 . C34 . 1.363(6) yes
C33 . H331 . 0.933 no
C34 . C35 . 1.373(6) yes
C34 . H341 . 0.937 no
C35 . C36 . 1.390(5) yes
C35 . H351 . 0.927 no
C36 . H361 . 0.933 no
C41 . C42 . 1.371(5) yes
C41 . C46 . 1.377(5) yes
C41 . P1 . 1.834(3) yes
C42 . C43 . 1.386(5) yes
C42 . H421 . 0.940 no
C43 . C44 . 1.348(5) yes
C43 . H431 . 0.932 no
C44 . C45 . 1.345(5) yes
C44 . H441 . 0.934 no
C45 . C46 . 1.382(5) yes
C45 . H451 . 0.934 no
C46 . H461 . 0.932 no
C51 . C52 . 1.393(4) yes
C51 . C56 . 1.392(4) yes
C51 . P2 . 1.848(3) yes
C52 . C53 . 1.390(4) yes
C52 . H521 . 0.927 no
C53 . C54 . 1.393(5) yes
C53 . H531 . 0.930 no
C54 . C55 . 1.366(5) yes
C54 . H541 . 0.931 no
C55 . C56 . 1.391(4) yes
C55 . H551 . 0.935 no
C56 . H561 . 0.937 no
C61 . C62 . 1.388(4) yes
C61 . C66 . 1.401(4) yes
C61 . P2 . 1.852(3) yes
C62 . C63 . 1.398(4) yes
C62 . H621 . 0.936 no
C63 . C64 . 1.382(5) yes
C63 . H631 . 0.928 no
C64 . C65 . 1.367(5) yes
C64 . H641 . 0.927 no
C65 . C66 . 1.399(4) yes
C65 . H651 . 0.931 no
C66 . H661 . 0.931 no
C71 . C72 . 1.395(4) yes
C71 . C76 . 1.388(5) yes
C71 . P3 . 1.836(3) yes
C72 . C73 . 1.375(4) yes
C72 . H721 . 0.928 no
C73 . C74 . 1.371(5) yes
C73 . H731 . 0.934 no
C74 . C75 . 1.382(6) yes
C74 . H741 . 0.935 no
C75 . C76 . 1.385(5) yes
C75 . H751 . 0.943 no
C76 . H761 . 0.942 no
C81 . C82 . 1.391(4) yes
C81 . C86 . 1.393(4) yes
C81 . P3 . 1.830(3) yes
C82 . C83 . 1.387(4) yes
C82 . H821 . 0.932 no
C83 . C84 . 1.375(5) yes
C83 . H831 . 0.942 no
C84 . C85 . 1.382(4) yes
C84 . H841 . 0.933 no
C85 . C86 . 1.387(4) yes
C85 . H851 . 0.940 no
C86 . H861 . 0.934 no
C91 . C92 . 1.394(5) yes
C91 . C96 . 1.369(4) yes
C91 . P3 . 1.860(3) yes
C92 . C93 . 1.397(5) yes
C92 . H921 . 0.940 no
C93 . C94 . 1.366(5) yes
C93 . H931 . 0.937 no
C94 . C95 . 1.380(5) yes
C94 . H941 . 0.936 no
C95 . C96 . 1.386(5) yes
C95 . H951 . 0.928 no
C96 . H961 . 0.937 no
C97 . Cl3 . 1.758(5) yes
C97 . Cl4 . 1.717(5) yes
C97 . Cl5 . 1.690(7) yes
C97 . H971 . 0.950 no
C97 . H972 . 0.950 no
C97 . H973 . 0.950 no
C97 . H974 . 0.950 no
Ru1 . P3 . 2.2994(8) yes
Ru1 . Cl1 . 2.4217(7) yes
Ru1 . Cl2 . 2.4216(7) yes
Ru1 . P2 . 2.4100(8) yes
Ru1 . P1 . 2.3689(8) yes
Ru1 . N1 . 2.368(2) yes

loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N2 . C1 . N1 . 111.9(2) yes
N2 . C1 . H11 . 108.9 no
N1 . C1 . H11 . 108.2 no
N2 . C1 . H12 . 109.8 no
N1 . C1 . H12 . 108.1 no
H11 . C1 . H12 . 110.0 no
C3 . C2 . C11 . 119.9(3) yes
C3 . C2 . N1 . 122.6(3) yes
C11 . C2 . N1 . 117.4(3) yes
C2 . C3 . C4 . 120.6(4) yes
C2 . C3 . H31 . 120.2 no
C4 . C3 . H31 . 119.2 no
C3 . C4 . C5 . 120.6(4) yes
C3 . C4 . H41 . 119.1 no
C5 . C4 . H41 . 120.3 no
C4 . C5 . C6 . 120.7(3) yes
C4 . C5 . H51 . 120.3 no
C6 . C5 . H51 . 119.0 no
C5 . C6 . C7 . 122.8(4) yes
C5 . C6 . C11 . 119.2(4) yes
C7 . C6 . C11 . 118.0(4) yes
C6 . C7 . C8 . 121.6(4) yes
C6 . C7 . H71 . 118.4 no
C8 . C7 . H71 . 120.0 no
C7 . C8 . C9 . 120.8(4) yes
C7 . C8 . H81 . 119.8 no
C9 . C8 . H81 . 119.3 no
C8 . C9 . C10 . 119.8(4) yes
C8 . C9 . H91 . 120.5 no
C10 . C9 . H91 . 119.7 no
C9 . C10 . C11 . 120.7(3) yes
C9 . C10 . N2 . 121.8(3) yes
C11 . C10 . N2 . 117.4(3) yes
C6 . C11 . C10 . 119.0(3) yes
C6 . C11 . C2 . 119.1(3) yes
C10 . C11 . C2 . 121.9(3) yes
P2 . C22 . N2 . 115.0(2) yes
P2 . C22 . H221 . 108.0 no
N2 . C22 . H221 . 107.4 no
P2 . C22 . H222 . 108.1 no
N2 . C22 . H222 . 109.0 no
H221 . C22 . H222 . 109.3 no
P1 . C21 . N1 . 104.89(19) yes
P1 . C21 . H212 . 108.6 no
N1 . C21 . H212 . 108.9 no
P1 . C21 . H211 . 113.2 no
N1 . C21 . H211 . 112.3 no
H212 . C21 . H211 . 108.7 no
C32 . C31 . C36 . 118.4(3) yes
C32 . C31 . P1 . 119.6(2) yes
C36 . C31 . P1 . 121.6(2) yes
C31 . C32 . C33 . 121.0(3) yes
C31 . C32 . H321 . 119.5 no
C33 . C32 . H321 . 119.5 no
C32 . C33 . C34 . 119.6(4) yes
C32 . C33 . H331 . 119.7 no
C34 . C33 . H331 . 120.7 no
C33 . C34 . C35 . 120.5(3) yes
C33 . C34 . H341 . 119.8 no
C35 . C34 . H341 . 119.7 no
C34 . C35 . C36 . 120.4(4) yes
C34 . C35 . H351 . 120.1 no
C36 . C35 . H351 . 119.5 no
C35 . C36 . C31 . 119.9(3) yes
C35 . C36 . H361 . 120.3 no
C31 . C36 . H361 . 119.8 no
C42 . C41 . C46 . 116.8(3) yes
C42 . C41 . P1 . 119.4(3) yes
C46 . C41 . P1 . 123.8(3) yes
C41 . C42 . C43 . 121.5(4) yes
C41 . C42 . H421 . 119.1 no
C43 . C42 . H421 . 119.4 no
C42 . C43 . C44 . 120.4(4) yes
C42 . C43 . H431 . 119.7 no
C44 . C43 . H431 . 119.9 no
C43 . C44 . C45 . 119.3(4) yes
C43 . C44 . H441 . 120.1 no
C45 . C44 . H441 . 120.6 no
C44 . C45 . C46 . 121.0(4) yes
C44 . C45 . H451 . 119.8 no
C46 . C45 . H451 . 119.3 no
C45 . C46 . C41 . 121.0(4) yes
C45 . C46 . H461 . 120.2 no
C41 . C46 . H461 . 118.8 no
C52 . C51 . C56 . 118.6(3) yes
C52 . C51 . P2 . 119.8(2) yes
C56 . C51 . P2 . 121.2(2) yes
C51 . C52 . C53 . 121.0(3) yes
C51 . C52 . H521 . 119.7 no
C53 . C52 . H521 . 119.3 no
C52 . C53 . C54 . 119.4(3) yes
C52 . C53 . H531 . 120.3 no
C54 . C53 . H531 . 120.3 no
C53 . C54 . C55 . 120.1(3) yes
C53 . C54 . H541 . 119.7 no
C55 . C54 . H541 . 120.2 no
C54 . C55 . C56 . 120.6(3) yes
C54 . C55 . H551 . 119.5 no
C56 . C55 . H551 . 119.9 no
C51 . C56 . C55 . 120.3(3) yes
C51 . C56 . H561 . 118.9 no
C55 . C56 . H561 . 120.8 no
C62 . C61 . C66 . 118.1(3) yes
C62 . C61 . P2 . 120.7(2) yes
C66 . C61 . P2 . 121.2(2) yes
C61 . C62 . C63 . 121.2(3) yes
C61 . C62 . H621 . 119.7 no
C63 . C62 . H621 . 119.0 no
C62 . C63 . C64 . 119.7(3) yes
C62 . C63 . H631 . 119.8 no
C64 . C63 . H631 . 120.5 no
C63 . C64 . C65 . 120.1(3) yes
C63 . C64 . H641 . 119.8 no
C65 . C64 . H641 . 120.1 no
C64 . C65 . C66 . 120.6(3) yes
C64 . C65 . H651 . 120.2 no
C66 . C65 . H651 . 119.2 no
C61 . C66 . C65 . 120.3(3) yes
C61 . C66 . H661 . 120.2 no
C65 . C66 . H661 . 119.6 no
C72 . C71 . C76 . 117.8(3) yes
C72 . C71 . P3 . 118.1(2) yes
C76 . C71 . P3 . 124.0(2) yes
C71 . C72 . C73 . 121.5(3) yes
C71 . C72 . H721 . 118.7 no
C73 . C72 . H721 . 119.9 no
C72 . C73 . C74 . 120.1(3) yes
C72 . C73 . H731 . 119.9 no
C74 . C73 . H731 . 120.0 no
C73 . C74 . C75 . 119.5(3) yes
C73 . C74 . H741 . 120.6 no
C75 . C74 . H741 . 119.9 no
C74 . C75 . C76 . 120.5(4) yes
C74 . C75 . H751 . 119.5 no
C76 . C75 . H751 . 120.0 no
C71 . C76 . C75 . 120.4(4) yes
C71 . C76 . H761 . 119.3 no
C75 . C76 . H761 . 120.3 no
C82 . C81 . C86 . 118.1(3) yes
C82 . C81 . P3 . 122.3(2) yes
C86 . C81 . P3 . 119.5(2) yes
C81 . C82 . C83 . 120.9(3) yes
C81 . C82 . H821 . 119.5 no
C83 . C82 . H821 . 119.6 no
C82 . C83 . C84 . 120.4(3) yes
C82 . C83 . H831 . 119.8 no
C84 . C83 . H831 . 119.8 no
C83 . C84 . C85 . 119.5(3) yes
C83 . C84 . H841 . 120.4 no
C85 . C84 . H841 . 120.2 no
C84 . C85 . C86 . 120.4(3) yes
C84 . C85 . H851 . 119.7 no
C86 . C85 . H851 . 119.9 no
C81 . C86 . C85 . 120.7(3) yes
C81 . C86 . H861 . 119.2 no
C85 . C86 . H861 . 120.1 no
C92 . C91 . C96 . 117.4(3) yes
C92 . C91 . P3 . 122.2(2) yes
C96 . C91 . P3 . 120.2(2) yes
C91 . C92 . C93 . 120.4(3) yes
C91 . C92 . H921 . 119.1 no
C93 . C92 . H921 . 120.5 no
C92 . C93 . C94 . 120.8(4) yes
C92 . C93 . H931 . 119.7 no
C94 . C93 . H931 . 119.5 no
C93 . C94 . C95 . 119.3(3) yes
C93 . C94 . H941 . 120.2 no
C95 . C94 . H941 . 120.5 no
C94 . C95 . C96 . 119.5(3) yes
C94 . C95 . H951 . 120.0 no
C96 . C95 . H951 . 120.5 no
C95 . C96 . C91 . 122.5(3) yes
C95 . C96 . H961 . 119.0 no
C91 . C96 . H961 . 118.5 no
Cl3 . C97 . Cl4 . 115.8(3) yes
Cl3 . C97 . Cl5 . 106.4(4) yes
Cl4 . C97 . Cl5 . 27.5(3) yes
Cl3 . C97 . H971 . 110.2 no
Cl4 . C97 . H971 . 124.1 no
Cl5 . C97 . H971 . 110.2 no
Cl3 . C97 . H972 . 110.3 no
Cl4 . C97 . H972 . 82.8 no
Cl5 . C97 . H972 . 110.2 no
H971 . C97 . H972 . 109.5 no
Cl3 . C97 . H973 . 107.9 no
Cl4 . C97 . H973 . 107.9 no
Cl5 . C97 . H973 . 87.9 no
H971 . C97 . H973 . 25.0 no
H972 . C97 . H973 . 130.2 no
Cl3 . C97 . H974 . 107.9 no
Cl4 . C97 . H974 . 107.9 no
Cl5 . C97 . H974 . 134.0 no
H971 . C97 . H974 . 85.5 no
H972 . C97 . H974 . 27.7 no
H973 . C97 . H974 . 109.5 no
P3 . Ru1 . Cl1 . 85.50(3) yes
P3 . Ru1 . Cl2 . 96.83(3) yes
Cl1 . Ru1 . Cl2 . 176.17(3) yes
P3 . Ru1 . P2 . 98.10(3) yes
Cl1 . Ru1 . P2 . 99.37(3) yes
Cl2 . Ru1 . P2 . 83.33(3) yes
P3 . Ru1 . P1 . 103.14(3) yes
Cl1 . Ru1 . P1 . 94.88(3) yes
Cl2 . Ru1 . P1 . 81.65(3) yes
P2 . Ru1 . P1 . 155.23(3) yes
P3 . Ru1 . N1 . 170.83(6) yes
Cl1 . Ru1 . N1 . 92.31(6) yes
Cl2 . Ru1 . N1 . 84.91(6) yes
P2 . Ru1 . N1 . 91.04(6) yes
P1 . Ru1 . N1 . 68.13(6) yes
C91 . P3 . C71 . 100.08(13) yes
C91 . P3 . C81 . 99.40(14) yes
C71 . P3 . C81 . 102.16(13) yes
C91 . P3 . Ru1 . 117.93(10) yes
C71 . P3 . Ru1 . 116.47(10) yes
C81 . P3 . Ru1 . 117.71(10) yes
C22 . P2 . C61 . 98.96(14) yes
C22 . P2 . C51 . 97.28(14) yes
C61 . P2 . C51 . 101.79(13) yes
C22 . P2 . Ru1 . 107.82(11) yes
C61 . P2 . Ru1 . 120.01(9) yes
C51 . P2 . Ru1 . 125.64(10) yes
C21 . P1 . C31 . 101.77(14) yes
C21 . P1 . C41 . 105.11(14) yes
C31 . P1 . C41 . 101.40(14) yes
C21 . P1 . Ru1 . 87.26(10) yes
C31 . P1 . Ru1 . 131.78(11) yes
C41 . P1 . Ru1 . 121.99(10) yes
C22 . N2 . C1 . 115.9(2) yes
C22 . N2 . C10 . 119.5(3) yes
C1 . N2 . C10 . 113.6(3) yes
C1 . N1 . C21 . 108.5(2) yes
C1 . N1 . C2 . 106.9(2) yes
C21 . N1 . C2 . 114.7(2) yes
C1 . N1 . Ru1 . 115.38(17) yes
C21 . N1 . Ru1 . 96.03(16) yes
C2 . N1 . Ru1 . 115.06(17) yes
####################################################################### 
# 
# 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_1a
_audit_block_doi                 10.5517/cc11zxb8
_database_code_depnum_ccdc_archive 'CCDC 983020'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1021/om5000985 2014
_audit_update_record             
;
2014-05-13 deposited with the CCDC.
2015-10-14 downloaded from the CCDC.
;

_exptl_special_details           
; 
 The crystal was 
placed in the cold stream of an Oxford 
Cryosystems open-flow nitrogen cryostat (Cosier & 
Glazer, 1986) with a nominal stability of 0.1K. 
 
Cosier, J. & Glazer, A.M., 1986. J. Appl. Cryst. 105-107. 
;
_refine_special_details          
; 
? 
;
# End of 'script/refcif.dat' 
#end of refcif 
_cell_length_a                   24.8338(2)
_cell_length_b                   15.24170(10)
_cell_length_c                   23.7802(2)
_cell_angle_alpha                90
_cell_angle_beta                 90.5012(5)
_cell_angle_gamma                90
_cell_volume                     9000.68(12)

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'C 1 2/c 1 '
_symmetry_space_group_name_Hall  ?
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
x+1/2,y+1/2,z
-x+1/2,-y+1/2,-z
-x,y,-z+1/2
x,-y,z+1/2
-x+1/2,y+1/2,-z+1/2
x+1/2,-y+1/2,z+1/2

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Cl 0.1484 0.1585 11.4604 0.0104 7.1964 1.1662 6.2556 18.5194 1.6455 47.7784
-9.5574 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
P 0.1023 0.0942 6.4345 1.9067 4.1791 27.1570 1.7800 0.5260 1.4908 68.1645
1.1149 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Ru -1.2594 0.8363 19.2674 0.8085 12.9182 8.4347 4.8634 24.7997 1.5676 94.2928
5.3787 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            8

# Given Formula = C45 H70 Cl2 N2 O2 P2 Ru1 
# Dc =      1.34 Fooo =   3504.00 Mu =      5.76 M =    904.99
# Found Formula = C41 H62 Cl2 N2 O1 P2 Ru1 
# Dc =      1.23 FOOO =   3504.00 Mu =      5.69 M =    832.88

_chemical_formula_sum            'C41 H62 Cl2 N2 O1 P2 Ru1'
_chemical_formula_moiety         'C41 H62 Cl2 N2 O1 P2 Ru1'
_chemical_compound_source        local
_chemical_formula_weight         832.88


_cell_measurement_reflns_used    131544
_cell_measurement_theta_min      2.55
_cell_measurement_theta_max      27
_cell_measurement_temperature    200

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_size_min          0.170
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_max          0.260

_exptl_crystal_density_diffrn    1.229
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             3504
_exptl_absorpt_coefficient_mu    0.569

# Absorption correction 

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 0 1 0.080
0 0 -1 0.110
0 -1 0 0.050
-1 0 0 0.250
7 -6 0 0.010
3 2 0 0.126
-1 1 0 0.160
-1 -1 0 0.133
-4 1 5 0.152
7 -1 2 0.051


_exptl_absorpt_correction_type   integration
_exptl_absorpt_correction_T_min  0.863
_exptl_absorpt_correction_T_max  0.921
_exptl_absorpt_process_details   
;
Gaussian integration (Coppens, 1970)
;

# For a Kappa CCD, set Tmin to 1.0 and 
# Tmax to the ratio of max:min frame scales in scale_all.log 
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_method       ω

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'COLLECT (Nonius, 2001).'
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'ORTEP-3 for Windows v. 2.01'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        ?

_diffrn_ambient_temperature      200
_diffrn_reflns_number            10316
_reflns_number_total             10316
_diffrn_reflns_av_R_equivalents  0.054
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 10316 
# Theoretical number of reflections is about 20725 


_diffrn_reflns_theta_min         2.673
_diffrn_reflns_theta_max         27.523
_diffrn_measured_fraction_theta_max 0.996

_diffrn_reflns_theta_full        27.523
_diffrn_measured_fraction_theta_full 0.996


_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       30
_reflns_limit_h_min              -32
_reflns_limit_h_max              32
_reflns_limit_k_min              0
_reflns_limit_k_max              19
_reflns_limit_l_min              0
_reflns_limit_l_max              30

_oxford_diffrn_Wilson_B_factor   2.60
_oxford_diffrn_Wilson_scale      57.85

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

_refine_diff_density_min         -0.63
_refine_diff_density_max         0.37


# The current dictionary definitions do not cover the 
# situation where the reflections used for refinement were 
# selected by a user-defined sigma threshold 

# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.000 364 50 ' '
2 0.000 0.000 0.500 364 51 ' '
3 0.500 0.500 0.000 364 50 ' '
4 0.500 0.500 0.500 364 51 ' '
_platon_squeeze_details          
;
;


# The values actually used during refinement 
_oxford_reflns_threshold_expression_ref I>-10.0\s(I)
_refine_ls_number_reflns         10314
_refine_ls_number_restraints     0
_refine_ls_number_parameters     497
_oxford_refine_ls_R_factor_ref   0.0426
_refine_ls_wR_factor_ref         0.0910
_refine_ls_goodness_of_fit_ref   0.9111
_refine_ls_shift/su_max          0.0042555
_refine_ls_shift/su_mean         0.0000440


# The values computed from all data 
_oxford_reflns_number_all        10314
_refine_ls_R_factor_all          0.0426
_refine_ls_wR_factor_all         0.0910

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                8765
_refine_ls_R_factor_gt           0.0340
_refine_ls_wR_factor_gt          0.0838

# choose from: rm (reference molecule of known chirality), 
# ad (anomolous dispersion - Flack), rmad (rm and ad), 
# syn (from synthesis), unk (unknown) or . (not applicable). 
_chemical_absolute_configuration .


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr # none, undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)] 
 where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)²]² 
 Ai are: 
 33.7 54.9 32.8 13.6 3.09 
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atoms attached to an atom.

# ..._refinement_flags_... 
# . no refinement constraints           S special position constraint on site
# G rigid group refinement of site      R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond)  P partial occupancy constraint


loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
Ru1 Ru 0.343876(6) 0.173701(10) 0.712317(6) 0.0298 1.0000 Uani . . . . . .
Cl1 Cl 0.42903(2) 0.21931(4) 0.67356(2) 0.0393 1.0000 Uani . . . . . .
Cl2 Cl 0.25480(2) 0.13240(4) 0.74543(2) 0.0391 1.0000 Uani . . . . . .
N1 N 0.41585(7) 0.06452(11) 0.78057(7) 0.0305 1.0000 Uani . . . . . .
N2 N 0.36154(7) -0.01611(11) 0.71973(7) 0.0304 1.0000 Uani . . . . . .
P1 P 0.37682(2) 0.22822(3) 0.79712(2) 0.0329 1.0000 Uani . . . . . .
P2 P 0.32251(2) 0.08568(4) 0.63592(2) 0.0326 1.0000 Uani . . . . . .
O1 O 0.30840(7) 0.30391(10) 0.68058(7) 0.0437 1.0000 Uani . . . . . .
C1 C 0.37595(8) 0.06554(13) 0.73994(8) 0.0295 1.0000 Uani . . . . . .
C2 C 0.44457(8) -0.01088(13) 0.79747(8) 0.0298 1.0000 Uani . . . . . .
C3 C 0.49100(8) -0.00642(14) 0.82997(8) 0.0341 1.0000 Uani . . . . . .
C4 C 0.51531(9) -0.08536(16) 0.84808(9) 0.0394 1.0000 Uani . . . . . .
C5 C 0.49415(10) -0.16542(16) 0.83501(10) 0.0434 1.0000 Uani . . . . . .
C6 C 0.44754(9) -0.17168(14) 0.80047(10) 0.0399 1.0000 Uani . . . . . .
C7 C 0.42453(11) -0.25273(16) 0.78363(13) 0.0528 1.0000 Uani . . . . . .
C8 C 0.38059(11) -0.25425(16) 0.74853(13) 0.0542 1.0000 Uani . . . . . .
C9 C 0.35796(9) -0.17618(14) 0.72686(11) 0.0424 1.0000 Uani . . . . . .
C10 C 0.37971(8) -0.09628(13) 0.74214(9) 0.0322 1.0000 Uani . . . . . .
C11 C 0.42376(8) -0.09268(13) 0.78050(9) 0.0316 1.0000 Uani . . . . . .
C21 C 0.43132(9) 0.14775(14) 0.80712(9) 0.0357 1.0000 Uani . . . . . .
C22 C 0.32158(9) -0.01983(14) 0.67377(9) 0.0345 1.0000 Uani . . . . . .
C31 C 0.41632(10) 0.33109(14) 0.80197(10) 0.0392 1.0000 Uani . . . . . .
C32 C 0.44761(11) 0.34382(16) 0.85719(11) 0.0458 1.0000 Uani . . . . . .
C33 C 0.48544(12) 0.42215(18) 0.85282(13) 0.0563 1.0000 Uani . . . . . .
C34 C 0.45516(13) 0.50581(17) 0.83747(15) 0.0617 1.0000 Uani . . . . . .
C35 C 0.42097(14) 0.49342(17) 0.78411(15) 0.0625 1.0000 Uani . . . . . .
C36 C 0.38410(12) 0.41359(16) 0.78818(13) 0.0526 1.0000 Uani . . . . . .
C41 C 0.33832(9) 0.22069(14) 0.86359(9) 0.0369 1.0000 Uani . . . . . .
C42 C 0.32536(10) 0.12463(15) 0.87759(9) 0.0410 1.0000 Uani . . . . . .
C43 C 0.29083(11) 0.11774(18) 0.93013(10) 0.0479 1.0000 Uani . . . . . .
C44 C 0.23911(11) 0.17077(18) 0.92388(11) 0.0509 1.0000 Uani . . . . . .
C45 C 0.25185(12) 0.26664(18) 0.91221(11) 0.0502 1.0000 Uani . . . . . .
C46 C 0.28654(11) 0.27589(15) 0.85984(10) 0.0441 1.0000 Uani . . . . . .
C51 C 0.37387(9) 0.07042(15) 0.58093(9) 0.0383 1.0000 Uani . . . . . .
C52 C 0.37191(10) -0.01500(18) 0.54650(10) 0.0469 1.0000 Uani . . . . . .
C53 C 0.41792(12) -0.0185(2) 0.50412(12) 0.0641 1.0000 Uani . . . . . .
C54 C 0.41783(14) 0.0610(3) 0.46618(12) 0.0754 1.0000 Uani . . . . . .
C55 C 0.42104(13) 0.1451(3) 0.50038(13) 0.0694 1.0000 Uani . . . . . .
C56 C 0.37527(12) 0.1512(2) 0.54227(11) 0.0552 1.0000 Uani . . . . . .
C71 C 0.26006(12) 0.34312(17) 0.70243(12) 0.0523 1.0000 Uani . . . . . .
C72 C 0.24483(15) 0.4144(2) 0.66145(16) 0.0726 1.0000 Uani . . . . . .
C73 C 0.29804(17) 0.4433(2) 0.63931(18) 0.0858 1.0000 Uani . . . . . .
C74 C 0.33131(13) 0.36049(19) 0.63842(13) 0.0584 1.0000 Uani . . . . . .
C610 C 0.2510(3) 0.0834(5) 0.6066(3) 0.0349 0.625(9) Uani . . P . . .
C611 C 0.2630(5) 0.0929(9) 0.5908(5) 0.0361 0.375(9) Uani . . P . . .
C620 C 0.23771(15) 0.0180(3) 0.56037(19) 0.0450 0.625(9) Uani . . P . . .
C621 C 0.2225(3) 0.0195(5) 0.6020(4) 0.0497 0.375(9) Uani . . P . . .
C630 C 0.1772(6) 0.0179(11) 0.5462(4) 0.0554 0.625(9) Uani . . P . . .
C631 C 0.1751(10) 0.0253(17) 0.5629(6) 0.0548 0.375(9) Uani . . P . . .
C640 C 0.1567(4) 0.1090(8) 0.5331(3) 0.0700 0.625(9) Uani . . P . . .
C641 C 0.1497(5) 0.1160(11) 0.5596(7) 0.0751 0.375(9) Uani . . P . . .
C650 C 0.1715(3) 0.1755(5) 0.5781(3) 0.0622 0.625(9) Uani . . P . . .
C651 C 0.1896(4) 0.1872(7) 0.5512(6) 0.0667 0.375(9) Uani . . P . . .
C660 C 0.2318(6) 0.1729(11) 0.5888(8) 0.0543 0.625(9) Uani . . P . . .
C661 C 0.2368(9) 0.1852(17) 0.5939(11) 0.0355 0.375(9) Uani . . P . . .
H31 H 0.5062 0.0487 0.8399 0.0410 1.0000 Uiso R . . . . .
H41 H 0.5474 -0.0826 0.8701 0.0472 1.0000 Uiso R . . . . .
H51 H 0.5107 -0.2172 0.8491 0.0521 1.0000 Uiso R . . . . .
H71 H 0.4397 -0.3062 0.7968 0.0633 1.0000 Uiso R . . . . .
H81 H 0.3650 -0.3090 0.7385 0.0651 1.0000 Uiso R . . . . .
H91 H 0.3279 -0.1786 0.7019 0.0509 1.0000 Uiso R . . . . .
H211 H 0.4374 0.1387 0.8462 0.0429 1.0000 Uiso R . . . . .
H212 H 0.4633 0.1692 0.7904 0.0429 1.0000 Uiso R . . . . .
H221 H 0.2868 -0.0297 0.6888 0.0414 1.0000 Uiso R . . . . .
H222 H 0.3304 -0.0661 0.6487 0.0414 1.0000 Uiso R . . . . .
H311 H 0.4429 0.3269 0.7736 0.0471 1.0000 Uiso R . . . . .
H321 H 0.4229 0.3537 0.8868 0.0550 1.0000 Uiso R . . . . .
H322 H 0.4681 0.2925 0.8650 0.0550 1.0000 Uiso R . . . . .
H331 H 0.5031 0.4304 0.8880 0.0676 1.0000 Uiso R . . . . .
H332 H 0.5114 0.4105 0.8247 0.0676 1.0000 Uiso R . . . . .
H341 H 0.4323 0.5214 0.8677 0.0740 1.0000 Uiso R . . . . .
H342 H 0.4804 0.5515 0.8314 0.0740 1.0000 Uiso R . . . . .
H351 H 0.3995 0.5443 0.7785 0.0749 1.0000 Uiso R . . . . .
H352 H 0.4443 0.4859 0.7530 0.0749 1.0000 Uiso R . . . . .
H361 H 0.3585 0.4233 0.8169 0.0631 1.0000 Uiso R . . . . .
H362 H 0.3659 0.4056 0.7532 0.0631 1.0000 Uiso R . . . . .
H411 H 0.3601 0.2437 0.8931 0.0443 1.0000 Uiso R . . . . .
H421 H 0.3581 0.0937 0.8838 0.0492 1.0000 Uiso R . . . . .
H422 H 0.3064 0.0991 0.8468 0.0492 1.0000 Uiso R . . . . .
H431 H 0.3108 0.1393 0.9615 0.0575 1.0000 Uiso R . . . . .
H432 H 0.2819 0.0579 0.9363 0.0575 1.0000 Uiso R . . . . .
H441 H 0.2191 0.1666 0.9577 0.0611 1.0000 Uiso R . . . . .
H442 H 0.2184 0.1477 0.8936 0.0611 1.0000 Uiso R . . . . .
H451 H 0.2707 0.2906 0.9436 0.0603 1.0000 Uiso R . . . . .
H452 H 0.2191 0.2978 0.9066 0.0603 1.0000 Uiso R . . . . .
H461 H 0.2961 0.3358 0.8555 0.0529 1.0000 Uiso R . . . . .
H462 H 0.2662 0.2573 0.8280 0.0529 1.0000 Uiso R . . . . .
H511 H 0.4076 0.0698 0.6001 0.0460 1.0000 Uiso R . . . . .
H521 H 0.3749 -0.0636 0.5714 0.0563 1.0000 Uiso R . . . . .
H522 H 0.3385 -0.0180 0.5268 0.0563 1.0000 Uiso R . . . . .
H531 H 0.4512 -0.0208 0.5240 0.0769 1.0000 Uiso R . . . . .
H532 H 0.4140 -0.0697 0.4817 0.0769 1.0000 Uiso R . . . . .
H541 H 0.4480 0.0580 0.4419 0.0905 1.0000 Uiso R . . . . .
H542 H 0.3856 0.0613 0.4444 0.0905 1.0000 Uiso R . . . . .
H551 H 0.4544 0.1464 0.5203 0.0832 1.0000 Uiso R . . . . .
H552 H 0.4191 0.1939 0.4756 0.0832 1.0000 Uiso R . . . . .
H561 H 0.3801 0.2023 0.5646 0.0662 1.0000 Uiso R . . . . .
H562 H 0.3421 0.1551 0.5222 0.0662 1.0000 Uiso R . . . . .
H711 H 0.2667 0.3672 0.7387 0.0628 1.0000 Uiso R . . . . .
H712 H 0.2321 0.3007 0.7047 0.0628 1.0000 Uiso R . . . . .
H721 H 0.2270 0.4613 0.6799 0.0871 1.0000 Uiso R . . . . .
H722 H 0.2224 0.3923 0.6321 0.0871 1.0000 Uiso R . . . . .
H731 H 0.3140 0.4859 0.6634 0.1030 1.0000 Uiso R . . . . .
H732 H 0.2942 0.4669 0.6025 0.1030 1.0000 Uiso R . . . . .
H741 H 0.3678 0.3732 0.6473 0.0701 1.0000 Uiso R . . . . .
H742 H 0.3292 0.3335 0.6024 0.0701 1.0000 Uiso R . . . . .
H6101 H 0.2290 0.0674 0.6374 0.0419 0.6247 Uiso R . . . . .
H6111 H 0.2749 0.0855 0.5532 0.0434 0.3753 Uiso R . . . . .
H6201 H 0.2480 -0.0391 0.5725 0.0540 0.6247 Uiso R . . . . .
H6202 H 0.2572 0.0331 0.5276 0.0540 0.6247 Uiso R . . . . .
H6211 H 0.2103 0.0241 0.6397 0.0596 0.3753 Uiso R . . . . .
H6212 H 0.2398 -0.0356 0.5970 0.0596 0.3753 Uiso R . . . . .
H6301 H 0.1581 -0.0046 0.5775 0.0665 0.6247 Uiso R . . . . .
H6302 H 0.1711 -0.0187 0.5145 0.0665 0.6247 Uiso R . . . . .
H6311 H 0.1486 -0.0150 0.5752 0.0657 0.3753 Uiso R . . . . .
H6312 H 0.1866 0.0094 0.5263 0.0657 0.3753 Uiso R . . . . .
H6401 H 0.1186 0.1069 0.5297 0.0840 0.6247 Uiso R . . . . .
H6402 H 0.1717 0.1276 0.4985 0.0840 0.6247 Uiso R . . . . .
H6411 H 0.1311 0.1268 0.5937 0.0901 0.3753 Uiso R . . . . .
H6412 H 0.1248 0.1168 0.5291 0.0901 0.3753 Uiso R . . . . .
H6501 H 0.1531 0.1618 0.6118 0.0747 0.6247 Uiso R . . . . .
H6502 H 0.1614 0.2326 0.5658 0.0747 0.6247 Uiso R . . . . .
H6511 H 0.1716 0.2420 0.5546 0.0800 0.3753 Uiso R . . . . .
H6512 H 0.2039 0.1818 0.5144 0.0800 0.3753 Uiso R . . . . .
H6601 H 0.2404 0.2137 0.6176 0.0652 0.6247 Uiso R . . . . .
H6602 H 0.2497 0.1890 0.5552 0.0652 0.6247 Uiso R . . . . .
H6611 H 0.2238 0.1956 0.6308 0.0427 0.3753 Uiso R . . . . .
H6612 H 0.2625 0.2289 0.5846 0.0427 0.3753 Uiso R . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.14526(4)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ru1 . Cl1 . 2.4164(6) yes
Ru1 . Cl2 . 2.4371(6) yes
Ru1 . P1 . 2.3233(5) yes
Ru1 . P2 . 2.3162(5) yes
Ru1 . O1 . 2.2963(15) yes
Ru1 . C1 . 1.9427(19) yes
N1 . C1 . 1.378(2) yes
N1 . C2 . 1.409(2) yes
N1 . C21 . 1.467(3) yes
N2 . C1 . 1.380(2) yes
N2 . C10 . 1.406(2) yes
N2 . C22 . 1.471(2) yes
P1 . C21 . 1.840(2) yes
P1 . C31 . 1.853(2) yes
P1 . C41 . 1.858(2) yes
P2 . C22 . 1.843(2) yes
P2 . C51 . 1.850(2) yes
P2 . C610 . 1.902(7) yes
P2 . C611 . 1.823(13) yes
O1 . C71 . 1.442(3) yes
O1 . C74 . 1.443(3) yes
C2 . C3 . 1.384(3) yes
C2 . C11 . 1.407(3) yes
C3 . C4 . 1.412(3) yes
C3 . H31 . 0.950 no
C4 . C5 . 1.363(3) yes
C4 . H41 . 0.950 no
C5 . C6 . 1.417(3) yes
C5 . H51 . 0.950 no
C6 . C7 . 1.417(3) yes
C6 . C11 . 1.421(3) yes
C7 . C8 . 1.368(4) yes
C7 . H71 . 0.950 no
C8 . C9 . 1.411(3) yes
C8 . H81 . 0.950 no
C9 . C10 . 1.380(3) yes
C9 . H91 . 0.950 no
C10 . C11 . 1.419(3) yes
C21 . H211 . 0.950 no
C21 . H212 . 0.950 no
C22 . H221 . 0.950 no
C22 . H222 . 0.950 no
C31 . C32 . 1.532(3) yes
C31 . C36 . 1.525(3) yes
C31 . H311 . 0.950 no
C32 . C33 . 1.523(3) yes
C32 . H321 . 0.950 no
C32 . H322 . 0.950 no
C33 . C34 . 1.523(4) yes
C33 . H331 . 0.950 no
C33 . H332 . 0.950 no
C34 . C35 . 1.532(4) yes
C34 . H341 . 0.950 no
C34 . H342 . 0.950 no
C35 . C36 . 1.526(4) yes
C35 . H351 . 0.950 no
C35 . H352 . 0.950 no
C36 . H361 . 0.950 no
C36 . H362 . 0.950 no
C41 . C42 . 1.536(3) yes
C41 . C46 . 1.539(3) yes
C41 . H411 . 0.950 no
C42 . C43 . 1.525(3) yes
C42 . H421 . 0.950 no
C42 . H422 . 0.950 no
C43 . C44 . 1.524(4) yes
C43 . H431 . 0.950 no
C43 . H432 . 0.950 no
C44 . C45 . 1.521(4) yes
C44 . H441 . 0.950 no
C44 . H442 . 0.950 no
C45 . C46 . 1.527(3) yes
C45 . H451 . 0.950 no
C45 . H452 . 0.950 no
C46 . H461 . 0.950 no
C46 . H462 . 0.950 no
C51 . C52 . 1.538(3) yes
C51 . C56 . 1.537(3) yes
C51 . H511 . 0.950 no
C52 . C53 . 1.531(4) yes
C52 . H521 . 0.950 no
C52 . H522 . 0.950 no
C53 . C54 . 1.510(5) yes
C53 . H531 . 0.950 no
C53 . H532 . 0.950 no
C54 . C55 . 1.521(5) yes
C54 . H541 . 0.950 no
C54 . H542 . 0.950 no
C55 . C56 . 1.521(4) yes
C55 . H551 . 0.950 no
C55 . H552 . 0.950 no
C56 . H561 . 0.950 no
C56 . H562 . 0.950 no
C71 . C72 . 1.506(4) yes
C71 . H711 . 0.950 no
C71 . H712 . 0.950 no
C72 . C73 . 1.493(5) yes
C72 . H721 . 0.950 no
C72 . H722 . 0.950 no
C73 . C74 . 1.508(4) yes
C73 . H731 . 0.950 no
C73 . H732 . 0.950 no
C74 . H741 . 0.950 no
C74 . H742 . 0.950 no
C610 . C620 . 1.519(9) yes
C610 . C660 . 1.504(17) yes
C610 . H6101 . 0.950 no
C611 . C621 . 1.530(13) yes
C611 . C661 . 1.55(3) yes
C611 . H6111 . 0.950 no
C620 . C630 . 1.537(14) yes
C620 . H6201 . 0.950 no
C620 . H6202 . 0.950 no
C621 . C631 . 1.50(2) yes
C621 . H6211 . 0.950 no
C621 . H6212 . 0.950 no
C630 . C640 . 1.51(2) yes
C630 . H6301 . 0.950 no
C630 . H6302 . 0.950 no
C631 . C641 . 1.52(3) yes
C631 . H6311 . 0.950 no
C631 . H6312 . 0.950 no
C640 . C650 . 1.516(11) yes
C640 . H6401 . 0.950 no
C640 . H6402 . 0.950 no
C641 . C651 . 1.485(19) yes
C641 . H6411 . 0.950 no
C641 . H6412 . 0.950 no
C650 . C660 . 1.516(16) yes
C650 . H6501 . 0.950 no
C650 . H6502 . 0.950 no
C651 . C661 . 1.54(3) yes
C651 . H6511 . 0.950 no
C651 . H6512 . 0.950 no
C660 . H6601 . 0.950 no
C660 . H6602 . 0.950 no
C661 . H6611 . 0.950 no
C661 . H6612 . 0.950 no
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
Cl1 . Ru1 . Cl2 . 175.833(19) yes
Cl1 . Ru1 . P1 . 85.73(2) yes
Cl2 . Ru1 . P1 . 97.219(19) yes
Cl1 . Ru1 . P2 . 93.59(2) yes
Cl2 . Ru1 . P2 . 84.34(2) yes
P1 . Ru1 . P2 . 164.68(2) yes
Cl1 . Ru1 . O1 . 87.74(5) yes
Cl2 . Ru1 . O1 . 89.01(5) yes
P1 . Ru1 . O1 . 96.16(5) yes
P2 . Ru1 . O1 . 99.10(5) yes
Cl1 . Ru1 . C1 . 90.89(6) yes
Cl2 . Ru1 . C1 . 92.42(6) yes
P1 . Ru1 . C1 . 82.52(6) yes
P2 . Ru1 . C1 . 82.19(6) yes
O1 . Ru1 . C1 . 178.17(7) yes
C1 . N1 . C2 . 124.62(16) yes
C1 . N1 . C21 . 118.43(16) yes
C2 . N1 . C21 . 116.91(16) yes
C1 . N2 . C10 . 124.79(16) yes
C1 . N2 . C22 . 117.68(16) yes
C10 . N2 . C22 . 117.40(16) yes
Ru1 . P1 . C21 . 97.28(7) yes
Ru1 . P1 . C31 . 122.62(8) yes
C21 . P1 . C31 . 99.64(10) yes
Ru1 . P1 . C41 . 122.44(7) yes
C21 . P1 . C41 . 103.42(10) yes
C31 . P1 . C41 . 105.99(10) yes
Ru1 . P2 . C22 . 97.25(7) yes
Ru1 . P2 . C51 . 118.21(7) yes
C22 . P2 . C51 . 104.32(10) yes
Ru1 . P2 . C610 . 120.3(2) yes
C22 . P2 . C610 . 98.5(2) yes
C51 . P2 . C610 . 112.7(2) yes
Ru1 . P2 . C611 . 127.3(4) yes
C22 . P2 . C611 . 109.1(4) yes
C51 . P2 . C611 . 98.7(4) yes
Ru1 . O1 . C71 . 123.92(14) yes
Ru1 . O1 . C74 . 126.32(15) yes
C71 . O1 . C74 . 109.71(18) yes
N2 . C1 . N1 . 114.61(17) yes
N2 . C1 . Ru1 . 122.91(14) yes
N1 . C1 . Ru1 . 122.46(14) yes
N1 . C2 . C3 . 122.43(18) yes
N1 . C2 . C11 . 117.20(17) yes
C3 . C2 . C11 . 120.36(18) yes
C2 . C3 . C4 . 118.7(2) yes
C2 . C3 . H31 . 120.6 no
C4 . C3 . H31 . 120.6 no
C3 . C4 . C5 . 122.0(2) yes
C3 . C4 . H41 . 119.0 no
C5 . C4 . H41 . 119.0 no
C4 . C5 . C6 . 120.3(2) yes
C4 . C5 . H51 . 119.9 no
C6 . C5 . H51 . 119.9 no
C5 . C6 . C7 . 123.2(2) yes
C5 . C6 . C11 . 118.1(2) yes
C7 . C6 . C11 . 118.6(2) yes
C6 . C7 . C8 . 120.3(2) yes
C6 . C7 . H71 . 119.9 no
C8 . C7 . H71 . 119.9 no
C7 . C8 . C9 . 121.4(2) yes
C7 . C8 . H81 . 119.3 no
C9 . C8 . H81 . 119.3 no
C8 . C9 . C10 . 119.6(2) yes
C8 . C9 . H91 . 120.2 no
C10 . C9 . H91 . 120.2 no
N2 . C10 . C9 . 122.94(19) yes
N2 . C10 . C11 . 116.94(17) yes
C9 . C10 . C11 . 120.08(19) yes
C6 . C11 . C10 . 119.85(19) yes
C6 . C11 . C2 . 120.30(19) yes
C10 . C11 . C2 . 119.83(18) yes
P1 . C21 . N1 . 109.34(14) yes
P1 . C21 . H211 . 109.5 no
N1 . C21 . H211 . 109.5 no
P1 . C21 . H212 . 109.5 no
N1 . C21 . H212 . 109.5 no
H211 . C21 . H212 . 109.5 no
P2 . C22 . N2 . 108.53(14) yes
P2 . C22 . H221 . 109.7 no
N2 . C22 . H221 . 109.7 no
P2 . C22 . H222 . 109.7 no
N2 . C22 . H222 . 109.7 no
H221 . C22 . H222 . 109.5 no
P1 . C31 . C32 . 115.14(16) yes
P1 . C31 . C36 . 114.08(17) yes
C32 . C31 . C36 . 109.94(19) yes
P1 . C31 . H311 . 105.6 no
C32 . C31 . H311 . 105.6 no
C36 . C31 . H311 . 105.6 no
C31 . C32 . C33 . 110.4(2) yes
C31 . C32 . H321 . 109.2 no
C33 . C32 . H321 . 109.2 no
C31 . C32 . H322 . 109.2 no
C33 . C32 . H322 . 109.2 no
H321 . C32 . H322 . 109.5 no
C32 . C33 . C34 . 111.7(2) yes
C32 . C33 . H331 . 108.9 no
C34 . C33 . H331 . 108.9 no
C32 . C33 . H332 . 108.9 no
C34 . C33 . H332 . 108.9 no
H331 . C33 . H332 . 109.5 no
C33 . C34 . C35 . 111.3(2) yes
C33 . C34 . H341 . 109.0 no
C35 . C34 . H341 . 109.0 no
C33 . C34 . H342 . 109.0 no
C35 . C34 . H342 . 109.0 no
H341 . C34 . H342 . 109.5 no
C34 . C35 . C36 . 112.0(2) yes
C34 . C35 . H351 . 108.8 no
C36 . C35 . H351 . 108.8 no
C34 . C35 . H352 . 108.8 no
C36 . C35 . H352 . 108.8 no
H351 . C35 . H352 . 109.5 no
C35 . C36 . C31 . 110.9(2) yes
C35 . C36 . H361 . 109.1 no
C31 . C36 . H361 . 109.1 no
C35 . C36 . H362 . 109.1 no
C31 . C36 . H362 . 109.1 no
H361 . C36 . H362 . 109.5 no
P1 . C41 . C42 . 110.71(15) yes
P1 . C41 . C46 . 110.67(15) yes
C42 . C41 . C46 . 110.93(19) yes
P1 . C41 . H411 . 108.1 no
C42 . C41 . H411 . 108.1 no
C46 . C41 . H411 . 108.1 no
C41 . C42 . C43 . 111.3(2) yes
C41 . C42 . H421 . 109.0 no
C43 . C42 . H421 . 109.0 no
C41 . C42 . H422 . 109.0 no
C43 . C42 . H422 . 109.0 no
H421 . C42 . H422 . 109.5 no
C42 . C43 . C44 . 111.3(2) yes
C42 . C43 . H431 . 109.0 no
C44 . C43 . H431 . 109.0 no
C42 . C43 . H432 . 109.0 no
C44 . C43 . H432 . 109.0 no
H431 . C43 . H432 . 109.5 no
C43 . C44 . C45 . 110.5(2) yes
C43 . C44 . H441 . 109.2 no
C45 . C44 . H441 . 109.2 no
C43 . C44 . H442 . 109.2 no
C45 . C44 . H442 . 109.2 no
H441 . C44 . H442 . 109.5 no
C44 . C45 . C46 . 110.9(2) yes
C44 . C45 . H451 . 109.1 no
C46 . C45 . H451 . 109.1 no
C44 . C45 . H452 . 109.1 no
C46 . C45 . H452 . 109.1 no
H451 . C45 . H452 . 109.5 no
C41 . C46 . C45 . 112.3(2) yes
C41 . C46 . H461 . 108.8 no
C45 . C46 . H461 . 108.8 no
C41 . C46 . H462 . 108.8 no
C45 . C46 . H462 . 108.8 no
H461 . C46 . H462 . 109.5 no
P2 . C51 . C52 . 117.63(17) yes
P2 . C51 . C56 . 109.97(17) yes
C52 . C51 . C56 . 111.1(2) yes
P2 . C51 . H511 . 105.7 no
C52 . C51 . H511 . 105.7 no
C56 . C51 . H511 . 105.7 no
C51 . C52 . C53 . 111.1(2) yes
C51 . C52 . H521 . 109.1 no
C53 . C52 . H521 . 109.1 no
C51 . C52 . H522 . 109.1 no
C53 . C52 . H522 . 109.1 no
H521 . C52 . H522 . 109.5 no
C52 . C53 . C54 . 111.6(3) yes
C52 . C53 . H531 . 108.9 no
C54 . C53 . H531 . 108.9 no
C52 . C53 . H532 . 108.9 no
C54 . C53 . H532 . 108.9 no
H531 . C53 . H532 . 109.5 no
C53 . C54 . C55 . 110.9(2) yes
C53 . C54 . H541 . 109.1 no
C55 . C54 . H541 . 109.1 no
C53 . C54 . H542 . 109.1 no
C55 . C54 . H542 . 109.1 no
H541 . C54 . H542 . 109.5 no
C54 . C55 . C56 . 111.4(3) yes
C54 . C55 . H551 . 109.0 no
C56 . C55 . H551 . 109.0 no
C54 . C55 . H552 . 109.0 no
C56 . C55 . H552 . 109.0 no
H551 . C55 . H552 . 109.5 no
C51 . C56 . C55 . 111.3(2) yes
C51 . C56 . H561 . 109.0 no
C55 . C56 . H561 . 109.0 no
C51 . C56 . H562 . 109.0 no
C55 . C56 . H562 . 109.0 no
H561 . C56 . H562 . 109.5 no
O1 . C71 . C72 . 105.7(2) yes
O1 . C71 . H711 . 110.4 no
C72 . C71 . H711 . 110.4 no
O1 . C71 . H712 . 110.4 no
C72 . C71 . H712 . 110.4 no
H711 . C71 . H712 . 109.5 no
C71 . C72 . C73 . 102.9(3) yes
C71 . C72 . H721 . 111.1 no
C73 . C72 . H721 . 111.1 no
C71 . C72 . H722 . 111.1 no
C73 . C72 . H722 . 111.1 no
H721 . C72 . H722 . 109.5 no
C72 . C73 . C74 . 104.2(3) yes
C72 . C73 . H731 . 110.8 no
C74 . C73 . H731 . 110.8 no
C72 . C73 . H732 . 110.8 no
C74 . C73 . H732 . 110.8 no
H731 . C73 . H732 . 109.5 no
C73 . C74 . O1 . 105.7(2) yes
C73 . C74 . H741 . 110.4 no
O1 . C74 . H741 . 110.4 no
C73 . C74 . H742 . 110.4 no
O1 . C74 . H742 . 110.4 no
H741 . C74 . H742 . 109.5 no
P2 . C610 . C620 . 118.3(5) yes
P2 . C610 . C660 . 112.4(8) yes
C620 . C610 . C660 . 108.9(9) yes
P2 . C610 . H6101 . 105.4 no
C620 . C610 . H6101 . 105.4 no
C660 . C610 . H6101 . 105.4 no
P2 . C611 . C621 . 112.5(7) yes
P2 . C611 . C661 . 111.4(13) yes
C621 . C611 . C661 . 112.3(12) yes
P2 . C611 . H6111 . 106.7 no
C621 . C611 . H6111 . 106.7 no
C661 . C611 . H6111 . 106.7 no
C610 . C620 . C630 . 111.4(6) yes
C610 . C620 . H6201 . 109.0 no
C630 . C620 . H6201 . 109.0 no
C610 . C620 . H6202 . 109.0 no
C630 . C620 . H6202 . 109.0 no
H6201 . C620 . H6202 . 109.5 no
C611 . C621 . C631 . 111.2(11) yes
C611 . C621 . H6211 . 109.0 no
C631 . C621 . H6211 . 109.0 no
C611 . C621 . H6212 . 109.0 no
C631 . C621 . H6212 . 109.0 no
H6211 . C621 . H6212 . 109.5 no
C620 . C630 . C640 . 111.8(11) yes
C620 . C630 . H6301 . 108.9 no
C640 . C630 . H6301 . 108.9 no
C620 . C630 . H6302 . 108.9 no
C640 . C630 . H6302 . 108.9 no
H6301 . C630 . H6302 . 109.5 no
C621 . C631 . C641 . 114.2(14) yes
C621 . C631 . H6311 . 108.3 no
C641 . C631 . H6311 . 108.3 no
C621 . C631 . H6312 . 108.3 no
C641 . C631 . H6312 . 108.3 no
H6311 . C631 . H6312 . 109.5 no
C630 . C640 . C650 . 112.9(6) yes
C630 . C640 . H6401 . 108.6 no
C650 . C640 . H6401 . 108.6 no
C630 . C640 . H6402 . 108.6 no
C650 . C640 . H6402 . 108.6 no
H6401 . C640 . H6402 . 109.5 no
C631 . C641 . C651 . 113.2(13) yes
C631 . C641 . H6411 . 108.5 no
C651 . C641 . H6411 . 108.5 no
C631 . C641 . H6412 . 108.5 no
C651 . C641 . H6412 . 108.5 no
H6411 . C641 . H6412 . 109.5 no
C640 . C650 . C660 . 109.4(9) yes
C640 . C650 . H6501 . 109.5 no
C660 . C650 . H6501 . 109.5 no
C640 . C650 . H6502 . 109.5 no
C660 . C650 . H6502 . 109.5 no
H6501 . C650 . H6502 . 109.5 no
C641 . C651 . C661 . 113.6(13) yes
C661 . C651 . H6502 . 107.5 no
C641 . C651 . H6511 . 108.4 no
C661 . C651 . H6511 . 108.4 no
C641 . C651 . H6512 . 108.4 no
C661 . C651 . H6512 . 108.4 no
H6511 . C651 . H6512 . 109.5 no
C650 . C660 . C610 . 112.5(12) yes
C650 . C660 . H6601 . 108.7 no
C610 . C660 . H6601 . 108.7 no
C650 . C660 . H6602 . 108.7 no
C610 . C660 . H6602 . 108.7 no
H6601 . C660 . H6602 . 109.5 no
C651 . C661 . C611 . 108(2) yes
C651 . C661 . H6611 . 110.0 no
C611 . C661 . H6611 . 110.0 no
C651 . C661 . H6612 . 109.9 no
C611 . C661 . H6612 . 109.9 no
H6611 . C661 . H6612 . 109.5 no

_iucr_refine_instruction_details_constraints 
;
#
# Punched on 14/06/11 at 18:10:42
#
#LIST     12                                                                    
BLOCK SCALE RU(1, X'S, U'S) UNTIL C(74) 
CONT C(610, X'S, U'S, OCC) UNTIL C(661) 
EQUIV C(610, OCC), C(611, OCC), C(620, OCC), C(621, OCC) 
CONT C(630, OCC), C(631, OCC) C(640, OCC), C(641, OCC) 
CONT C(650, OCC), C(651, OCC), C(660, OCC), C(661, OCC) 
WEIGHT -1 C(610, OCC) C(620, OCC), C(630, OCC), C(640, OCC) 
CONT C(650, OCC), C(660, OCC) 
RIDE C   (   3,X'S) H   (  31,X'S) 
RIDE C   (   4,X'S) H   (  41,X'S) 
RIDE C   (   5,X'S) H   (  51,X'S) 
RIDE C   (   7,X'S) H   (  71,X'S) 
RIDE C   (   8,X'S) H   (  81,X'S) 
RIDE C   (   9,X'S) H   (  91,X'S) 
RIDE C   (  21,X'S) H   ( 211,X'S) H   ( 212,X'S) 
RIDE C   (  22,X'S) H   ( 221,X'S) H   ( 222,X'S) 
RIDE C   (  31,X'S) H   ( 311,X'S) 
RIDE C   (  32,X'S) H   ( 321,X'S) H   ( 322,X'S) 
RIDE C   (  33,X'S) H   ( 331,X'S) H   ( 332,X'S) 
RIDE C   (  34,X'S) H   ( 341,X'S) H   ( 342,X'S) 
RIDE C   (  35,X'S) H   ( 351,X'S) H   ( 352,X'S) 
RIDE C   (  36,X'S) H   ( 361,X'S) H   ( 362,X'S) 
RIDE C   (  41,X'S) H   ( 411,X'S) 
RIDE C   (  42,X'S) H   ( 421,X'S) H   ( 422,X'S) 
RIDE C   (  43,X'S) H   ( 431,X'S) H   ( 432,X'S) 
RIDE C   (  44,X'S) H   ( 441,X'S) H   ( 442,X'S) 
RIDE C   (  45,X'S) H   ( 451,X'S) H   ( 452,X'S) 
RIDE C   (  46,X'S) H   ( 461,X'S) H   ( 462,X'S) 
RIDE C   (  51,X'S) H   ( 511,X'S) 
RIDE C   (  52,X'S) H   ( 521,X'S) H   ( 522,X'S) 
RIDE C   (  53,X'S) H   ( 531,X'S) H   ( 532,X'S) 
RIDE C   (  54,X'S) H   ( 541,X'S) H   ( 542,X'S) 
RIDE C   (  55,X'S) H   ( 551,X'S) H   ( 552,X'S) 
RIDE C   (  56,X'S) H   ( 561,X'S) H   ( 562,X'S) 
RIDE C   (  71,X'S) H   ( 711,X'S) H   ( 712,X'S) 
RIDE C   (  72,X'S) H   ( 721,X'S) H   ( 722,X'S) 
RIDE C   (  73,X'S) H   ( 731,X'S) H   ( 732,X'S) 
RIDE C   (  74,X'S) H   ( 741,X'S) H   ( 742,X'S) 
RIDE C   (  610,X'S) H   ( 6101,X'S) 
RIDE C   (  611,X'S) H   ( 6111,X'S) 
RIDE C   (  620,X'S) H   ( 6201,X'S) H   ( 6202,X'S) 
RIDE C   (  621,X'S) H   ( 6211,X'S) H   ( 6212,X'S) 
RIDE C   (  630,X'S) H   ( 6301,X'S) H   ( 6302,X'S) 
RIDE C   (  631,X'S) H   ( 6311,X'S) H   ( 6312,X'S) 
RIDE C   (  640,X'S) H   ( 6401,X'S) H   ( 6402,X'S) 
RIDE C   (  641,X'S) H   ( 6411,X'S) H   ( 6412,X'S) 
RIDE C   (  650,X'S) H   ( 6501,X'S) H   ( 6502,X'S) 
RIDE C   (  651,X'S) H   ( 6511,X'S) H   ( 6512,X'S) 
RIDE C   (  660,X'S) H   ( 6601,X'S) H   ( 6602,X'S) 
RIDE C   (  661,X'S) H   ( 6611,X'S) H   ( 6612,X'S) 
END                                                                             
;


_iucr_refine_instruction_details_restraints 
;
#
# Punched on 14/06/11 at 18:10:43
#
#LIST     16                                                                    
NO 
REM   HREST   START (DO NOT REMOVE THIS LINE) 
REM   HREST   END (DO NOT REMOVE THIS LINE) 
END                                                                             
;

# Manually omitted reflections

loop_
_oxford_refln_omitted_index_h
_oxford_refln_omitted_index_k
_oxford_refln_omitted_index_l
_oxford_refln_omitted_flag
_oxford_refln_omitted_details
3 1 1 x .
-3 1 1 x .
####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 996761'
_audit_update_record             
;
2014-04-11 deposited with the CCDC.
2015-10-14 downloaded from the CCDC.
;

_exptl_special_details           
; 
 The crystal was 
placed in the cold stream of an Oxford 
Cryosystems open-flow nitrogen cryostat (Cosier & 
Glazer, 1986) with a nominal stability of 0.1K. 
 
Cosier, J. & Glazer, A.M., 1986. J. Appl. Cryst. 105-107. 
;
_refine_special_details          
; 
? 
;
# End of 'script/refcif.dat' 
#end of refcif 
_cell_length_a                   20.2271(3)
_cell_length_b                   19.8350(2)
_cell_length_c                   14.1997(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5696.98(13)

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   'P n m a '
_symmetry_space_group_name_Hall  ?
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
-x+1/2,y+1/2,z+1/2
x+1/2,-y+1/2,-z+1/2
x,-y+1/2,z
-x,y+1/2,-z
-x+1/2,-y,z+1/2
x+1/2,y,-z+1/2

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Cl 0.1484 0.1585 11.4604 0.0104 7.1964 1.1662 6.2556 18.5194 1.6455 47.7784
-9.5574 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Os -1.2165 7.6030 28.1894 1.6290 16.1550 8.9795 14.9305 0.3827 5.6759 48.1647
11.0005 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
P 0.1023 0.0942 6.4345 1.9067 4.1791 27.1570 1.7800 0.5260 1.4908 68.1645
1.1149 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            4

# Given Formula = C60 H70 Cl2 N2 O1 Os1 P3 
# Dc =      1.39 Fooo =   2376.00 Mu =     24.57 M =    594.63
# Found Formula = C56 H72 Cl3 N2 Os1 P3 
# Dc =      1.36 FOOO =   2376.00 Mu =     24.99 M =    581.34

_chemical_formula_sum            'C56 H72 Cl3 N2 Os1 P3'
_chemical_formula_moiety         'C55 H70 Cl N2 Os P3, C H2 Cl2'
_chemical_compound_source        local
_chemical_formula_weight         1162.68


_cell_measurement_reflns_used    65470
_cell_measurement_theta_min      2.55
_cell_measurement_theta_max      27.5
_cell_measurement_temperature    200

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_min          0.080
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_max          0.215

_exptl_crystal_density_diffrn    1.355
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             2376
_exptl_absorpt_coefficient_mu    2.499

# Absorption correction 

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 0 0 0.020
-1 0 0 0.060
0 1 0 0.085
0 -1 0 0.130
0 0 -1 0.010
0 1 3 0.070
0 -1 4 0.069
0 -1 -8 0.014
3 4 0 0.046
11 -3 -1 0.023
-9 -1 1 0.060


_exptl_absorpt_correction_type   integration
_exptl_absorpt_correction_T_min  0.736
_exptl_absorpt_correction_T_max  0.858
_exptl_absorpt_process_details   
;
Gaussian integration (Coppens, 1970)
;


# For a Kappa CCD, set Tmin to 1.0 and 
# Tmax to the ratio of max:min frame scales in scale_all.log
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_device       Serial
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_method       ω/2θ

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'COLLECT (Nonius, 2001).'
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'ORTEP-3 for Windows v. 2.01'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        ?

_diffrn_ambient_temperature      200
_diffrn_reflns_number            6711
_reflns_number_total             6711
_diffrn_reflns_av_R_equivalents  0.082
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 6711 
# Theoretical number of reflections is about 13061 


_diffrn_reflns_theta_min         2.677
_diffrn_reflns_theta_max         27.480
_diffrn_measured_fraction_theta_max 0.999

_diffrn_reflns_theta_full        27.480
_diffrn_measured_fraction_theta_full 0.999


_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       18
_reflns_limit_h_min              0
_reflns_limit_h_max              26
_reflns_limit_k_min              0
_reflns_limit_k_max              25
_reflns_limit_l_min              0
_reflns_limit_l_max              18

_oxford_diffrn_Wilson_B_factor   2.13
_oxford_diffrn_Wilson_scale      119.49

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

_refine_diff_density_min         -3.55
_refine_diff_density_max         3.07


# The current dictionary definitions do not cover the 
# situation where the reflections used for refinement were 
# selected by a user-defined sigma threshold 

# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.478 0.250 -0.032 94 25 ' '
2 0.522 0.750 0.032 94 25 ' '
3 0.022 0.750 0.468 94 25 ' '
4 0.978 0.250 0.532 94 25 ' '
_platon_squeeze_details          
;
;


# The values actually used during refinement 
_oxford_reflns_threshold_expression_ref I>-10.0\s(I)
_refine_ls_number_reflns         6709
_refine_ls_number_restraints     28
_refine_ls_number_parameters     341
_oxford_refine_ls_R_factor_ref   0.0717
_refine_ls_wR_factor_ref         0.1563
_refine_ls_goodness_of_fit_ref   1.0624
_refine_ls_shift/su_max          0.0029219
_refine_ls_shift/su_mean         0.0000760


# The values computed from all data 
_oxford_reflns_number_all        6709
_refine_ls_R_factor_all          0.0717
_refine_ls_wR_factor_all         0.1563

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                5499
_refine_ls_R_factor_gt           0.0582
_refine_ls_wR_factor_gt          0.1507

# choose from: rm (reference molecule of known chirality), 
# ad (anomolous dispersion - Flack), rmad (rm and ad), 
# syn (from synthesis), unk (unknown) or . (not applicable). 
_chemical_absolute_configuration .


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    mixed # none, undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.04P)² +77.06P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atoms attached to an atom.

# ..._refinement_flags_... 
# . no refinement constraints           S special position constraint on site
# G rigid group refinement of site      R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond)  P partial occupancy constraint


loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
Os1 Os 0.369142(18) 0.7500 0.49176(2) 0.0253 1.0000 Uani S T . . . .
Cl1 Cl 0.32521(14) 0.7500 0.66056(18) 0.0396 1.0000 Uani S T . . . .
Cl2 Cl 0.5411(3) 0.4093(4) 0.1628(5) 0.0977 0.5000 Uani D U . . . .
Cl3 Cl 0.6604(3) 0.3731(4) 0.0760(5) 0.0967 0.5000 Uani D U . . . .
N1 N 0.4941(3) 0.8088(3) 0.5777(4) 0.0305 1.0000 Uani . . . . . .
P1 P 0.38934(9) 0.86412(9) 0.48584(13) 0.0287 1.0000 Uani . . . . . .
P2 P 0.26218(13) 0.7500 0.42277(17) 0.0275 1.0000 Uani S T . . . .
C1 C 0.4609(5) 0.7500 0.5530(7) 0.0290 1.0000 Uani S T . . . .
C2 C 0.5570(4) 0.8116(4) 0.6206(5) 0.0328 1.0000 Uani . . . . . .
C3 C 0.5869(5) 0.8711(4) 0.6454(7) 0.0538 1.0000 Uani . . . . . .
C4 C 0.6508(5) 0.8708(5) 0.6838(8) 0.0657 1.0000 Uani . . . . . .
C5 C 0.6844(4) 0.8121(5) 0.6988(6) 0.0471 1.0000 Uani . . . . . .
C6 C 0.6538(6) 0.7500 0.6795(8) 0.0377 1.0000 Uani S T . . . .
C7 C 0.5894(5) 0.7500 0.6391(7) 0.0301 1.0000 Uani S T . . . .
C21 C 0.4623(4) 0.8728(4) 0.5608(6) 0.0361 1.0000 Uani . . . . . .
C31 C 0.4234(4) 0.9006(4) 0.3747(5) 0.0322 1.0000 Uani . . . . . .
C32 C 0.3708(4) 0.9134(4) 0.3000(5) 0.0416 1.0000 Uani . . . . . .
C33 C 0.4001(5) 0.9464(5) 0.2134(6) 0.0565 1.0000 Uani . . . . . .
C34 C 0.4581(6) 0.9077(5) 0.1742(7) 0.0619 1.0000 Uani . . . . . .
C35 C 0.5101(5) 0.8945(5) 0.2473(7) 0.0540 1.0000 Uani . . . . . .
C36 C 0.4805(4) 0.8593(4) 0.3333(6) 0.0445 1.0000 Uani . . . . . .
C41 C 0.3371(4) 0.9342(4) 0.5314(5) 0.0348 1.0000 Uani . . . . . .
C42 C 0.3647(4) 1.0059(4) 0.5142(6) 0.0444 1.0000 Uani . . . . . .
C43 C 0.3161(6) 1.0604(5) 0.5478(7) 0.0602 1.0000 Uani . . . . . .
C44 C 0.2993(5) 1.0527(5) 0.6510(7) 0.0627 1.0000 Uani . . . . . .
C45 C 0.2726(5) 0.9816(5) 0.6700(8) 0.0681 1.0000 Uani . . . . . .
C46 C 0.3201(5) 0.9266(4) 0.6357(6) 0.0493 1.0000 Uani . . . . . .
C51 C 0.2078(4) 0.6771(4) 0.4522(5) 0.0350 1.0000 Uani . . . . . .
C52 C 0.1958(4) 0.6268(4) 0.3863(6) 0.0447 1.0000 Uani . . . . . .
C53 C 0.1565(5) 0.5723(5) 0.4086(7) 0.0567 1.0000 Uani . . . . . .
C54 C 0.1290(5) 0.5663(6) 0.4966(8) 0.0708 1.0000 Uani . . . . . .
C55 C 0.1441(5) 0.6137(6) 0.5639(8) 0.0680 1.0000 Uani . . . . . .
C56 C 0.1835(5) 0.6686(5) 0.5428(7) 0.0532 1.0000 Uani . . . . . .
C61 C 0.2525(5) 0.7500 0.2935(7) 0.0307 1.0000 Uani S T . . . .
C62 C 0.3061(6) 0.750000(7) 0.2320(8) 0.0357 1.0000 Uani S T . . . .
C63 C 0.2979(7) 0.750000(7) 0.1365(8) 0.0428 1.0000 Uani S T . . . .
C64 C 0.2356(7) 0.750000(7) 0.0968(8) 0.0468 1.0000 Uani S T . . . .
C65 C 0.1795(7) 0.750000(7) 0.1568(9) 0.0523 1.0000 Uani S T . . . .
C66 C 0.1885(6) 0.750000(7) 0.2539(7) 0.0363 1.0000 Uani S T . . . .
C71 C 0.5825(12) 0.3501(13) 0.102(3) 0.0423 0.1695 Uani D U . . . .
C72 C 0.5986(10) 0.3430(10) 0.1431(16) 0.0419 0.3305 Uani D U . . . .
H31 H 0.5643 0.9126 0.6365 0.0646 1.0000 Uiso R . . . . .
H41 H 0.6711 0.9124 0.6999 0.0787 1.0000 Uiso R . . . . .
H51 H 0.7284 0.8133 0.7222 0.0566 1.0000 Uiso R . . . . .
H211 H 0.4929 0.9021 0.5308 0.0433 1.0000 Uiso R . . . . .
H212 H 0.4492 0.8917 0.6194 0.0433 1.0000 Uiso R . . . . .
H311 H 0.4412 0.9434 0.3908 0.0387 1.0000 Uiso R . . . . .
H321 H 0.3377 0.9421 0.3255 0.0499 1.0000 Uiso R . . . . .
H322 H 0.3514 0.8716 0.2824 0.0499 1.0000 Uiso R . . . . .
H331 H 0.4144 0.9905 0.2297 0.0678 1.0000 Uiso R . . . . .
H332 H 0.3669 0.9492 0.1663 0.0678 1.0000 Uiso R . . . . .
H341 H 0.4772 0.9331 0.1244 0.0743 1.0000 Uiso R . . . . .
H342 H 0.4427 0.8658 0.1505 0.0743 1.0000 Uiso R . . . . .
H351 H 0.5291 0.9361 0.2663 0.0648 1.0000 Uiso R . . . . .
H352 H 0.5435 0.8665 0.2209 0.0648 1.0000 Uiso R . . . . .
H361 H 0.5139 0.8541 0.3798 0.0534 1.0000 Uiso R . . . . .
H362 H 0.4645 0.8162 0.3151 0.0534 1.0000 Uiso R . . . . .
H411 H 0.2964 0.9318 0.4982 0.0417 1.0000 Uiso R . . . . .
H421 H 0.4051 1.0107 0.5475 0.0533 1.0000 Uiso R . . . . .
H422 H 0.3724 1.0117 0.4487 0.0533 1.0000 Uiso R . . . . .
H431 H 0.3356 1.1035 0.5382 0.0722 1.0000 Uiso R . . . . .
H432 H 0.2766 1.0572 0.5120 0.0722 1.0000 Uiso R . . . . .
H441 H 0.3379 1.0599 0.6877 0.0752 1.0000 Uiso R . . . . .
H442 H 0.2666 1.0850 0.6678 0.0752 1.0000 Uiso R . . . . .
H451 H 0.2661 0.9764 0.7359 0.0816 1.0000 Uiso R . . . . .
H452 H 0.2315 0.9765 0.6384 0.0816 1.0000 Uiso R . . . . .
H461 H 0.3598 0.9292 0.6714 0.0592 1.0000 Uiso R . . . . .
H462 H 0.3000 0.8839 0.6453 0.0592 1.0000 Uiso R . . . . .
H521 H 0.2147 0.6301 0.3253 0.0536 1.0000 Uiso R . . . . .
H531 H 0.1485 0.5385 0.3626 0.0680 1.0000 Uiso R . . . . .
H541 H 0.0999 0.5301 0.5107 0.0850 1.0000 Uiso R . . . . .
H551 H 0.1272 0.6085 0.6260 0.0816 1.0000 Uiso R . . . . .
H561 H 0.1938 0.7006 0.5903 0.0638 1.0000 Uiso R . . . . .
H621 H 0.3497 0.7500 0.2571 0.0428 1.0000 Uiso RS . . . . .
H631 H 0.3357 0.7500 0.0967 0.0513 1.0000 Uiso RS . . . . .
H641 H 0.2304 0.7500 0.0303 0.0561 1.0000 Uiso RS . . . . .
H651 H 0.1362 0.7500 0.1309 0.0627 1.0000 Uiso RS . . . . .
H661 H 0.1510 0.7500 0.2942 0.0436 1.0000 Uiso RS . . . . .
H711 H 0.5839 0.3100 0.1389 0.0509 0.1695 Uiso R . . . . .
H712 H 0.5595 0.3415 0.0452 0.0509 0.1695 Uiso R . . . . .
H721 H 0.6157 0.3275 0.2015 0.0505 0.3305 Uiso R . . . . .
H722 H 0.5774 0.3067 0.1115 0.0505 0.3305 Uiso R . . . . .
H1 H 0.407(6) 0.7500 0.385(9) 0.0500 1.0000 Uiso S . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.09367(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Os1 . P1 5_565 2.3016(18) yes
Os1 . Cl1 . 2.556(3) yes
Os1 . P1 . 2.3016(18) yes
Os1 . P2 . 2.375(3) yes
Os1 . C1 . 2.051(10) yes
Os1 . H1 . 1.70(12) no
Cl2 . C71 . 1.679(14) yes
Cl2 . C72 . 1.78(2) yes
Cl3 . C71 . 1.683(19) yes
Cl3 . C72 . 1.681(16) yes
N1 . C1 . 1.391(8) yes
N1 . C2 . 1.411(9) yes
N1 . C21 . 1.443(9) yes
P1 . C21 . 1.827(8) yes
P1 . C31 . 1.868(7) yes
P1 . C41 . 1.862(8) yes
P2 . C51 5_565 1.864(8) yes
P2 . C51 . 1.864(8) yes
P2 . C61 . 1.847(10) yes
C2 . C3 . 1.371(11) yes
C2 . C7 . 1.412(9) yes
C3 . C4 . 1.403(12) yes
C3 . H31 . 0.950 no
C4 . C5 . 1.364(13) yes
C4 . H41 . 0.950 no
C5 . C6 . 1.406(10) yes
C5 . H51 . 0.950 no
C6 . C7 . 1.423(14) yes
C21 . H211 . 0.950 no
C21 . H212 . 0.950 no
C31 . C32 . 1.524(10) yes
C31 . C36 . 1.533(10) yes
C31 . H311 . 0.950 no
C32 . C33 . 1.514(11) yes
C32 . H321 . 0.950 no
C32 . H322 . 0.950 no
C33 . C34 . 1.508(14) yes
C33 . H331 . 0.950 no
C33 . H332 . 0.950 no
C34 . C35 . 1.502(14) yes
C34 . H341 . 0.950 no
C34 . H342 . 0.950 no
C35 . C36 . 1.528(11) yes
C35 . H351 . 0.950 no
C35 . H352 . 0.950 no
C36 . H361 . 0.950 no
C36 . H362 . 0.950 no
C41 . C42 . 1.547(11) yes
C41 . C46 . 1.528(11) yes
C41 . H411 . 0.950 no
C42 . C43 . 1.537(12) yes
C42 . H421 . 0.950 no
C42 . H422 . 0.950 no
C43 . C44 . 1.512(14) yes
C43 . H431 . 0.950 no
C43 . H432 . 0.950 no
C44 . C45 . 1.534(14) yes
C44 . H441 . 0.950 no
C44 . H442 . 0.950 no
C45 . C46 . 1.533(13) yes
C45 . H451 . 0.950 no
C45 . H452 . 0.950 no
C46 . H461 . 0.950 no
C46 . H462 . 0.950 no
C51 . C52 . 1.389(11) yes
C51 . C56 . 1.387(11) yes
C52 . C53 . 1.378(12) yes
C52 . H521 . 0.950 no
C53 . C54 . 1.374(14) yes
C53 . H531 . 0.950 no
C54 . C55 . 1.374(16) yes
C54 . H541 . 0.950 no
C55 . C56 . 1.384(13) yes
C55 . H551 . 0.950 no
C56 . H561 . 0.950 no
C61 . C62 . 1.393(15) yes
C61 . C66 . 1.411(15) yes
C62 . C63 . 1.367(16) yes
C62 . H621 . 0.950 no
C63 . C64 . 1.379(18) yes
C63 . H631 . 0.950 no
C64 . C65 . 1.420(19) yes
C64 . H641 . 0.950 no
C65 . C66 . 1.391(15) yes
C65 . H651 . 0.950 no
C66 . H661 . 0.950 no
C71 . H711 . 0.950 no
C71 . H712 . 0.950 no
C72 . H721 . 0.950 no
C72 . H722 . 0.950 no
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
P1 5_565 Os1 . Cl1 . 95.51(5) yes
P1 5_565 Os1 . P1 . 159.12(9) yes
Cl1 . Os1 . P1 . 95.51(5) yes
P1 5_565 Os1 . P2 . 98.43(5) yes
Cl1 . Os1 . P2 . 94.02(9) yes
P1 . Os1 . P2 . 98.43(5) yes
P1 5_565 Os1 . C1 . 81.65(5) yes
Cl1 . Os1 . C1 . 85.2(3) yes
P1 . Os1 . C1 . 81.65(5) yes
P2 . Os1 . C1 . 179.3(3) yes
P1 5_565 Os1 . H1 . 83.5(6) no
Cl1 . Os1 . H1 . 173(4) no
P1 . Os1 . H1 . 83.5(6) no
P2 . Os1 . H1 . 93(4) no
C1 . Os1 . H1 . 88(4) no
C71 . Cl2 . C72 . 22.4(15) yes
C71 . Cl3 . C72 . 23.3(15) yes
C1 . N1 . C2 . 125.2(6) yes
C1 . N1 . C21 . 118.8(6) yes
C2 . N1 . C21 . 116.0(6) yes
Os1 . P1 . C21 . 102.4(2) yes
Os1 . P1 . C31 . 118.5(2) yes
C21 . P1 . C31 . 99.0(3) yes
Os1 . P1 . C41 . 128.4(2) yes
C21 . P1 . C41 . 100.7(4) yes
C31 . P1 . C41 . 102.3(3) yes
C51 5_565 P2 . Os1 . 116.4(2) yes
C51 5_565 P2 . C51 . 101.7(5) yes
Os1 . P2 . C51 . 116.4(2) yes
C51 5_565 P2 . C61 . 99.2(3) yes
Os1 . P2 . C61 . 120.4(4) yes
C51 . P2 . C61 . 99.2(3) yes
N1 5_565 C1 . N1 . 114.1(8) yes
N1 5_565 C1 . Os1 . 122.9(4) yes
N1 . C1 . Os1 . 122.9(4) yes
N1 . C2 . C3 . 122.8(7) yes
N1 . C2 . C7 . 117.7(7) yes
C3 . C2 . C7 . 119.4(7) yes
C2 . C3 . C4 . 120.2(9) yes
C2 . C3 . H31 . 119.9 no
C4 . C3 . H31 . 119.9 no
C3 . C4 . C5 . 121.6(8) yes
C3 . C4 . H41 . 119.2 no
C5 . C4 . H41 . 119.2 no
C4 . C5 . C6 . 119.9(8) yes
C4 . C5 . H51 . 120.1 no
C6 . C5 . H51 . 120.1 no
C5 5_565 C6 . C5 . 122.5(11) yes
C5 5_565 C6 . C7 . 118.8(5) yes
C5 . C6 . C7 . 118.8(5) yes
C6 . C7 . C2 . 120.0(5) yes
C6 . C7 . C2 5_565 120.0(5) yes
C2 . C7 . C2 5_565 119.9(9) yes
P1 . C21 . N1 . 112.0(5) yes
P1 . C21 . H211 . 108.8 no
N1 . C21 . H211 . 108.8 no
P1 . C21 . H212 . 108.9 no
N1 . C21 . H212 . 108.9 no
H211 . C21 . H212 . 109.5 no
P1 . C31 . C32 . 113.3(5) yes
P1 . C31 . C36 . 113.3(5) yes
C32 . C31 . C36 . 110.3(7) yes
P1 . C31 . H311 . 106.5 no
C32 . C31 . H311 . 106.5 no
C36 . C31 . H311 . 106.5 no
C31 . C32 . C33 . 111.4(7) yes
C31 . C32 . H321 . 109.0 no
C33 . C32 . H321 . 109.0 no
C31 . C32 . H322 . 109.0 no
C33 . C32 . H322 . 109.0 no
H321 . C32 . H322 . 109.5 no
C32 . C33 . C34 . 112.6(8) yes
C32 . C33 . H331 . 108.7 no
C34 . C33 . H331 . 108.7 no
C32 . C33 . H332 . 108.7 no
C34 . C33 . H332 . 108.7 no
H331 . C33 . H332 . 109.5 no
C33 . C34 . C35 . 112.3(8) yes
C33 . C34 . H341 . 108.7 no
C35 . C34 . H341 . 108.7 no
C33 . C34 . H342 . 108.8 no
C35 . C34 . H342 . 108.8 no
H341 . C34 . H342 . 109.5 no
C34 . C35 . C36 . 110.9(8) yes
C34 . C35 . H351 . 109.1 no
C36 . C35 . H351 . 109.1 no
C34 . C35 . H352 . 109.1 no
C36 . C35 . H352 . 109.1 no
H351 . C35 . H352 . 109.5 no
C31 . C36 . C35 . 111.0(7) yes
C31 . C36 . H361 . 109.1 no
C35 . C36 . H361 . 109.1 no
C31 . C36 . H362 . 109.1 no
C35 . C36 . H362 . 109.1 no
H361 . C36 . H362 . 109.5 no
P1 . C41 . C42 . 115.3(5) yes
P1 . C41 . C46 . 113.0(6) yes
C42 . C41 . C46 . 108.9(6) yes
P1 . C41 . H411 . 106.3 no
C42 . C41 . H411 . 106.3 no
C46 . C41 . H411 . 106.3 no
C41 . C42 . C43 . 111.6(7) yes
C41 . C42 . H421 . 108.9 no
C43 . C42 . H421 . 108.9 no
C41 . C42 . H422 . 109.0 no
C43 . C42 . H422 . 109.0 no
H421 . C42 . H422 . 109.5 no
C42 . C43 . C44 . 112.0(8) yes
C42 . C43 . H431 . 108.9 no
C44 . C43 . H431 . 108.9 no
C42 . C43 . H432 . 108.8 no
C44 . C43 . H432 . 108.8 no
H431 . C43 . H432 . 109.5 no
C43 . C44 . C45 . 110.1(8) yes
C43 . C44 . H441 . 109.3 no
C45 . C44 . H441 . 109.3 no
C43 . C44 . H442 . 109.3 no
C45 . C44 . H442 . 109.3 no
H441 . C44 . H442 . 109.5 no
C44 . C45 . C46 . 112.2(8) yes
C44 . C45 . H451 . 108.8 no
C46 . C45 . H451 . 108.8 no
C44 . C45 . H452 . 108.8 no
C46 . C45 . H452 . 108.8 no
H451 . C45 . H452 . 109.5 no
C45 . C46 . C41 . 112.3(8) yes
C45 . C46 . H461 . 108.8 no
C41 . C46 . H461 . 108.8 no
C45 . C46 . H462 . 108.7 no
C41 . C46 . H462 . 108.8 no
H461 . C46 . H462 . 109.5 no
P2 . C51 . C52 . 120.6(6) yes
P2 . C51 . C56 . 120.8(6) yes
C52 . C51 . C56 . 118.4(8) yes
C51 . C52 . C53 . 120.7(8) yes
C51 . C52 . H521 . 119.7 no
C53 . C52 . H521 . 119.7 no
C52 . C53 . C54 . 120.6(10) yes
C52 . C53 . H531 . 119.7 no
C54 . C53 . H531 . 119.7 no
C53 . C54 . C55 . 119.0(9) yes
C53 . C54 . H541 . 120.5 no
C55 . C54 . H541 . 120.5 no
C54 . C55 . C56 . 121.0(10) yes
C54 . C55 . H551 . 119.5 no
C56 . C55 . H551 . 119.5 no
C51 . C56 . C55 . 120.1(9) yes
C51 . C56 . H561 . 120.0 no
C55 . C56 . H561 . 119.9 no
P2 . C61 . C62 . 122.7(8) yes
P2 . C61 . C66 . 119.5(8) yes
C62 . C61 . C66 . 117.7(10) yes
C61 . C62 . C63 . 121.8(11) yes
C61 . C62 . H621 . 119.1 no
C63 . C62 . H621 . 119.1 no
C62 . C63 . C64 . 121.1(12) yes
C62 . C63 . H631 . 119.4 no
C64 . C63 . H631 . 119.5 no
C63 . C64 . C65 . 119.0(10) yes
C63 . C64 . H641 . 120.5 no
C65 . C64 . H641 . 120.5 no
C64 . C65 . C66 . 119.4(12) yes
C64 . C65 . H651 . 120.3 no
C66 . C65 . H651 . 120.3 no
C61 . C66 . C65 . 121.0(12) yes
C61 . C66 . H661 . 119.5 no
C65 . C66 . H661 . 119.5 no
Cl3 . C71 . Cl2 . 113.0(13) yes
Cl3 . C71 . H711 . 108.6 no
Cl2 . C71 . H711 . 108.6 no
Cl3 . C71 . H712 . 108.5 no
Cl2 . C71 . H712 . 108.5 no
H711 . C71 . H712 . 109.5 no
Cl2 . C72 . Cl3 . 108.2(11) yes
Cl2 . C72 . H721 . 109.8 no
Cl3 . C72 . H721 . 109.8 no
Cl2 . C72 . H722 . 109.8 no
Cl3 . C72 . H722 . 109.8 no
H721 . C72 . H722 . 109.5 no


_iucr_refine_instruction_details_constraints 
;
#
# Punched on 14/06/11 at 17:51:25
#
#LIST     12                                                                    
BLOCK SCALE X'S, U'S 
CONT H(1,X'S) 
RIDE C   (   3,X'S) H   (  31,X'S) 
RIDE C   (   4,X'S) H   (  41,X'S) 
RIDE C   (   5,X'S) H   (  51,X'S) 
RIDE C   (  21,X'S) H   ( 211,X'S) H   ( 212,X'S) 
RIDE C   (  31,X'S) H   ( 311,X'S) 
RIDE C   (  32,X'S) H   ( 321,X'S) H   ( 322,X'S) 
RIDE C   (  33,X'S) H   ( 331,X'S) H   ( 332,X'S) 
RIDE C   (  34,X'S) H   ( 341,X'S) H   ( 342,X'S) 
RIDE C   (  35,X'S) H   ( 351,X'S) H   ( 352,X'S) 
RIDE C   (  36,X'S) H   ( 361,X'S) H   ( 362,X'S) 
RIDE C   (  41,X'S) H   ( 411,X'S) 
RIDE C   (  42,X'S) H   ( 421,X'S) H   ( 422,X'S) 
RIDE C   (  43,X'S) H   ( 431,X'S) H   ( 432,X'S) 
RIDE C   (  44,X'S) H   ( 441,X'S) H   ( 442,X'S) 
RIDE C   (  45,X'S) H   ( 451,X'S) H   ( 452,X'S) 
RIDE C   (  46,X'S) H   ( 461,X'S) H   ( 462,X'S) 
RIDE C   (  52,X'S) H   ( 521,X'S) 
RIDE C   (  53,X'S) H   ( 531,X'S) 
RIDE C   (  54,X'S) H   ( 541,X'S) 
RIDE C   (  55,X'S) H   ( 551,X'S) 
RIDE C   (  56,X'S) H   ( 561,X'S) 
RIDE C   (  62,X'S) H   ( 621,X'S) 
RIDE C   (  63,X'S) H   ( 631,X'S) 
RIDE C   (  64,X'S) H   ( 641,X'S) 
RIDE C   (  65,X'S) H   ( 651,X'S) 
RIDE C   (  66,X'S) H   ( 661,X'S) 
RIDE C   (  71,X'S) H   ( 711,X'S) H   ( 712,X'S) 
RIDE C   (  72,X'S) H   ( 721,X'S) H   ( 722,X'S) 
END                                                                             
;


_iucr_refine_instruction_details_restraints 
;
#
# Punched on 14/06/11 at 17:51:25
#
#LIST     16                                                                    
U(IJ) 0.0, 0.01 = C(71) TO C(72) 
U(IJ) 0.0, 0.01 = CL(2) TO CL(3) 
DIST 0.0, 0.02 = MEAN C(71) TO CL(2), C(71) TO CL(3) 
DIST 0.0, 0.02 = MEAN C(71) TO CL(2), C(72) TO CL(3) 
DIST 1.80, 0.05 = C(72) TO CL(2), C(72) TO CL(3) 
NO 
REM   HREST   START (DO NOT REMOVE THIS LINE) 
REM   HREST   END (DO NOT REMOVE THIS LINE) 
END                                                                             
;

# Manually omitted reflections

loop_
_oxford_refln_omitted_index_h
_oxford_refln_omitted_index_k
_oxford_refln_omitted_index_l
_oxford_refln_omitted_flag
_oxford_refln_omitted_details
0 0 2 x .
0 6 0 x .



####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 996762'
_audit_update_record             
;
2014-04-11 deposited with the CCDC.
2015-10-14 downloaded from the CCDC.
;

_exptl_special_details           
; 
 The crystal was 
placed in the cold stream of an Oxford 
Cryosystems open-flow nitrogen cryostat (Cosier & 
Glazer, 1986) with a nominal stability of 0.1K. 
 
Cosier, J. & Glazer, A.M., 1986. J. Appl. Cryst. 105-107. 
;
_refine_special_details          
; 
? 
;
# End of 'script/refcif.dat' 
#end of refcif 
_cell_length_a                   10.3466(11)
_cell_length_b                   12.5221(12)
_cell_length_c                   20.2101(18)
_cell_angle_alpha                82.067(5)
_cell_angle_beta                 83.655(7)
_cell_angle_gamma                68.642(5)
_cell_volume                     2410.1(4)

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   'P -1 '
_symmetry_space_group_name_Hall  ?
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Cl 0.1484 0.1585 11.4604 0.0104 7.1964 1.1662 6.2556 18.5194 1.6455 47.7784
-9.5574 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Os -1.2165 7.6030 28.1894 1.6290 16.1550 8.9795 14.9305 0.3827 5.6759 48.1647
11.0005 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
P 0.1023 0.0942 6.4345 1.9067 4.1791 27.1570 1.7800 0.5260 1.4908 68.1645
1.1149 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            2

# Given Formula = C55 H46 Cl1 N2 Os1 P3 
# Dc =      1.45 Fooo =   1056.00 Mu =     28.39 M =   1053.56
# Found Formula = C55 H46 Cl1 N2 Os1 P3 
# Dc =      1.45 FOOO =   1056.00 Mu =     28.39 M =   1053.56

_chemical_formula_sum            'C55 H46 Cl1 N2 Os1 P3'
_chemical_formula_moiety         'C55 H46 Cl1 N2 Os1 P3'
_chemical_compound_source        local
_chemical_formula_weight         1053.56


_cell_measurement_reflns_used    435358
_cell_measurement_theta_min      2.55
_cell_measurement_theta_max      25
_cell_measurement_temperature    200

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_size_min          0.050
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_max          0.320

_exptl_crystal_density_diffrn    1.452
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             1056
_exptl_absorpt_coefficient_mu    2.839

# Absorption correction 

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 0 0 0.200
0 0 1 0.030
0 0 -1 0.060
-3 -2 0 0.160
4 3 0 0.158
-4 1 0 0.170
2 1 -11 0.068
-3 -2 -8 0.138
-1 -16 1 0.149
2 16 -1 0.101


_exptl_absorpt_correction_type   integration
_exptl_absorpt_correction_T_min  0.483
_exptl_absorpt_correction_T_max  0.795
_exptl_absorpt_process_details   
;
Gaussian integration (Coppens, 1970)
;

# For a Kappa CCD, set Tmin to 1.0 and 
# Tmax to the ratio of max:min frame scales in scale_all.log 
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_method       ω

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'COLLECT (Nonius, 2001).'
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'ORTEP-3 for Windows v. 2.01'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        ?

_diffrn_ambient_temperature      200
_diffrn_reflns_number            8334
_reflns_number_total             8334
_diffrn_reflns_av_R_equivalents  0.062
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 8334 
# Theoretical number of reflections is about 17349 


_diffrn_reflns_theta_min         2.788
_diffrn_reflns_theta_max         25.192
_diffrn_measured_fraction_theta_max 0.960

_diffrn_reflns_theta_full        25.192
_diffrn_measured_fraction_theta_full 0.960


_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       24
_reflns_limit_h_min              -12
_reflns_limit_h_max              12
_reflns_limit_k_min              -14
_reflns_limit_k_max              14
_reflns_limit_l_min              0
_reflns_limit_l_max              24

_oxford_diffrn_Wilson_B_factor   3.29
_oxford_diffrn_Wilson_scale      7.99

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

_refine_diff_density_min         -2.91
_refine_diff_density_max         2.70


# The current dictionary definitions do not cover the 
# situation where the reflections used for refinement were 
# selected by a user-defined sigma threshold 

# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.500 0.000 0.500 218 56 ' '
_platon_squeeze_details          
;
;
# The values actually used during refinement 
_oxford_reflns_threshold_expression_ref I>-10.0\s(I)
_refine_ls_number_reflns         8311
_refine_ls_number_restraints     2
_refine_ls_number_parameters     563
_oxford_refine_ls_R_factor_ref   0.0788
_refine_ls_wR_factor_ref         0.1272
_refine_ls_goodness_of_fit_ref   1.0006
_refine_ls_shift/su_max          0.0182109
_refine_ls_shift/su_mean         0.0002823


# The values computed from all data 
_oxford_reflns_number_all        8311
_refine_ls_R_factor_all          0.0788
_refine_ls_wR_factor_all         0.1272

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                7147
_refine_ls_R_factor_gt           0.0648
_refine_ls_wR_factor_gt          0.1209

# choose from: rm (reference molecule of known chirality), 
# ad (anomolous dispersion - Flack), rmad (rm and ad), 
# syn (from synthesis), unk (unknown) or . (not applicable). 
_chemical_absolute_configuration .


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    mixed # none, undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)] 
 where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)²]² 
 Ai are: 
 52.2 58.3 28.9 8.70 
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atoms attached to an atom.

# ..._refinement_flags_... 
# . no refinement constraints           S special position constraint on site
# G rigid group refinement of site      R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond)  P partial occupancy constraint


loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
Os1 Os 0.24876(4) 0.76002(4) 0.20511(2) 0.0405 1.0000 Uani D . . . . .
N1 N 0.3627(9) 0.8085(6) 0.0652(4) 0.0484 1.0000 Uani . . . . . .
N2 N 0.1636(9) 0.9597(6) 0.0958(4) 0.0502 1.0000 Uani . . . . . .
P1 P 0.3749(3) 0.6114(2) 0.14217(13) 0.0433 1.0000 Uani D . . . . .
P2 P 0.0900(3) 0.9358(2) 0.22789(13) 0.0455 1.0000 Uani . . . . . .
P3 P 0.2284(3) 0.6585(2) 0.31194(13) 0.0417 1.0000 Uani . . . . . .
C1 C 0.2585(9) 0.8469(10) 0.1149(5) 0.0568 1.0000 Uani D . . . . .
C2 C 0.3939(11) 0.8737(9) 0.0073(5) 0.0508 1.0000 Uani . . . . . .
C3 C 0.5129(11) 0.8374(9) -0.0318(5) 0.0544 1.0000 Uani . . . . . .
C4 C 0.5373(13) 0.9069(11) -0.0885(6) 0.0668 1.0000 Uani . . . . . .
C5 C 0.4390(15) 1.0149(11) -0.1059(6) 0.0721 1.0000 Uani . . . . . .
C6 C 0.3144(13) 1.0527(10) -0.0671(5) 0.0575 1.0000 Uani . . . . . .
C7 C 0.2079(16) 1.1626(9) -0.0841(6) 0.0746 1.0000 Uani . . . . . .
C8 C 0.0859(15) 1.1946(10) -0.0449(6) 0.0707 1.0000 Uani . . . . . .
C9 C 0.0652(13) 1.1282(9) 0.0144(6) 0.0639 1.0000 Uani . . . . . .
C10 C 0.1712(12) 1.0243(8) 0.0335(5) 0.0528 1.0000 Uani . . . . . .
C11 C 0.2918(11) 0.9842(8) -0.0089(5) 0.0507 1.0000 Uani . . . . . .
C21 C 0.4583(11) 0.6894(8) 0.0779(5) 0.0524 1.0000 Uani . . . . . .
C22 C 0.0478(11) 1.0048(8) 0.1427(5) 0.0578 1.0000 Uani . . . . . .
C31 C 0.2743(10) 0.5525(8) 0.0981(5) 0.0491 1.0000 Uani . . . . . .
C32 C 0.2860(11) 0.5474(10) 0.0302(6) 0.0629 1.0000 Uani . . . . . .
C33 C 0.2187(13) 0.4894(13) 0.0015(7) 0.0852 1.0000 Uani . . . . . .
C34 C 0.1422(14) 0.4363(12) 0.0411(9) 0.0873 1.0000 Uani . . . . . .
C35 C 0.1255(14) 0.4406(11) 0.1097(8) 0.0806 1.0000 Uani . . . . . .
C36 C 0.1898(12) 0.5030(10) 0.1384(6) 0.0645 1.0000 Uani . . . . . .
C41 C 0.5315(10) 0.4809(8) 0.1586(5) 0.0482 1.0000 Uani . . . . . .
C42 C 0.6366(11) 0.4901(9) 0.1906(6) 0.0614 1.0000 Uani . . . . . .
C43 C 0.7583(13) 0.3969(12) 0.2001(7) 0.0871 1.0000 Uani . . . . . .
C44 C 0.7712(15) 0.2914(12) 0.1799(7) 0.0988 1.0000 Uani . . . . . .
C45 C 0.6688(15) 0.2816(10) 0.1485(7) 0.0875 1.0000 Uani . . . . . .
C46 C 0.5440(12) 0.3749(8) 0.1388(5) 0.0607 1.0000 Uani . . . . . .
C51 C 0.1293(11) 1.0507(8) 0.2599(5) 0.0491 1.0000 Uani . . . . . .
C52 C 0.2607(14) 1.0522(9) 0.2490(6) 0.0728 1.0000 Uani . . . . . .
C53 C 0.2957(14) 1.1435(11) 0.2654(8) 0.0854 1.0000 Uani . . . . . .
C54 C 0.1974(15) 1.2312(10) 0.2942(7) 0.0801 1.0000 Uani . . . . . .
C55 C 0.0633(14) 1.2325(9) 0.3058(6) 0.0716 1.0000 Uani . . . . . .
C56 C 0.0312(12) 1.1435(9) 0.2884(6) 0.0619 1.0000 Uani . . . . . .
C61 C -0.0816(10) 0.9513(8) 0.2707(5) 0.0480 1.0000 Uani . . . . . .
C62 C -0.1890(12) 0.9486(10) 0.2371(6) 0.0715 1.0000 Uani . . . . . .
C63 C -0.3129(13) 0.9488(12) 0.2718(7) 0.0790 1.0000 Uani . . . . . .
C64 C -0.3333(13) 0.9578(12) 0.3381(7) 0.0776 1.0000 Uani . . . . . .
C65 C -0.2264(12) 0.9592(11) 0.3729(6) 0.0707 1.0000 Uani . . . . . .
C66 C -0.1014(11) 0.9536(9) 0.3392(5) 0.0566 1.0000 Uani . . . . . .
C71 C 0.1955(10) 0.7444(8) 0.3834(5) 0.0463 1.0000 Uani . . . . . .
C72 C 0.1135(12) 0.7310(9) 0.4403(5) 0.0596 1.0000 Uani . . . . . .
C73 C 0.0938(14) 0.7994(10) 0.4924(6) 0.0705 1.0000 Uani . . . . . .
C74 C 0.1568(14) 0.8804(10) 0.4885(6) 0.0719 1.0000 Uani . . . . . .
C75 C 0.2406(13) 0.8908(10) 0.4325(7) 0.0705 1.0000 Uani . . . . . .
C76 C 0.2646(12) 0.8240(9) 0.3801(6) 0.0604 1.0000 Uani . . . . . .
C81 C 0.0850(11) 0.6015(9) 0.3269(5) 0.0545 1.0000 Uani . . . . . .
C82 C -0.0347(12) 0.6550(11) 0.2900(6) 0.0696 1.0000 Uani . . . . . .
C83 C -0.1484(12) 0.6191(13) 0.3042(9) 0.0892 1.0000 Uani . . . . . .
C84 C -0.1449(17) 0.5334(15) 0.3533(9) 0.0979 1.0000 Uani . . . . . .
C85 C -0.0311(15) 0.4808(11) 0.3903(8) 0.0800 1.0000 Uani . . . . . .
C86 C 0.0853(13) 0.5150(10) 0.3769(6) 0.0653 1.0000 Uani . . . . . .
C91 C 0.3728(10) 0.5283(9) 0.3394(5) 0.0470 1.0000 Uani . . . . . .
C92 C 0.4621(10) 0.5240(9) 0.3891(5) 0.0547 1.0000 Uani . . . . . .
C93 C 0.5687(12) 0.4236(10) 0.4081(6) 0.0673 1.0000 Uani . . . . . .
C94 C 0.5953(13) 0.3266(10) 0.3756(7) 0.0759 1.0000 Uani . . . . . .
C95 C 0.5171(13) 0.3283(10) 0.3247(7) 0.0732 1.0000 Uani . . . . . .
C96 C 0.4049(11) 0.4293(9) 0.3069(5) 0.0561 1.0000 Uani . . . . . .
Cl1 Cl 0.4787(3) 0.7692(2) 0.23441(13) 0.0528 1.0000 Uani . . . . . .
H1 H 0.100(8) 0.7470(12) 0.1873(11) 0.0500 1.0000 Uiso D . . . . .
H31 H 0.5780 0.7654 -0.0195 0.0711 1.0000 Uiso R . . . . .
H41 H 0.6200 0.8793 -0.1148 0.0870 1.0000 Uiso R . . . . .
H51 H 0.4551 1.0611 -0.1438 0.0871 1.0000 Uiso R . . . . .
H71 H 0.2223 1.2111 -0.1212 0.0870 1.0000 Uiso R . . . . .
H81 H 0.0151 1.2622 -0.0588 0.0809 1.0000 Uiso R . . . . .
H91 H -0.0185 1.1505 0.0406 0.0910 1.0000 Uiso R . . . . .
H211 H 0.5430 0.6898 0.0943 0.0670 1.0000 Uiso R . . . . .
H212 H 0.4806 0.6531 0.0365 0.0670 1.0000 Uiso R . . . . .
H221 H 0.0233 1.0874 0.1413 0.0711 1.0000 Uiso R . . . . .
H222 H -0.0305 0.9871 0.1308 0.0710 1.0000 Uiso R . . . . .
H321 H 0.3391 0.5853 0.0038 0.0911 1.0000 Uiso R . . . . .
H331 H 0.2280 0.4863 -0.0447 0.1090 1.0000 Uiso R . . . . .
H341 H 0.0995 0.3947 0.0229 0.1140 1.0000 Uiso R . . . . .
H351 H 0.0716 0.4035 0.1367 0.1050 1.0000 Uiso R . . . . .
H361 H 0.1740 0.5111 0.1836 0.0700 1.0000 Uiso R . . . . .
H421 H 0.6228 0.5601 0.2065 0.0719 1.0000 Uiso R . . . . .
H431 H 0.8306 0.4044 0.2204 0.1210 1.0000 Uiso R . . . . .
H441 H 0.8525 0.2275 0.1849 0.1221 1.0000 Uiso R . . . . .
H451 H 0.6801 0.2114 0.1337 0.1000 1.0000 Uiso R . . . . .
H461 H 0.4702 0.3661 0.1209 0.0701 1.0000 Uiso R . . . . .
H521 H 0.3273 0.9929 0.2274 0.0820 1.0000 Uiso R . . . . .
H531 H 0.3874 1.1392 0.2617 0.1040 1.0000 Uiso R . . . . .
H541 H 0.2174 1.2935 0.3043 0.0951 1.0000 Uiso R . . . . .
H551 H -0.0054 1.2955 0.3233 0.0871 1.0000 Uiso R . . . . .
H561 H -0.0591 1.1442 0.2980 0.0681 1.0000 Uiso R . . . . .
H621 H -0.1753 0.9414 0.1913 0.0861 1.0000 Uiso R . . . . .
H631 H -0.3842 0.9498 0.2469 0.0930 1.0000 Uiso R . . . . .
H641 H -0.4182 0.9607 0.3599 0.0940 1.0000 Uiso R . . . . .
H651 H -0.2386 0.9643 0.4189 0.0991 1.0000 Uiso R . . . . .
H661 H -0.0277 0.9504 0.3629 0.0671 1.0000 Uiso R . . . . .
H721 H 0.0667 0.6797 0.4426 0.0721 1.0000 Uiso R . . . . .
H731 H 0.0378 0.7913 0.5305 0.0871 1.0000 Uiso R . . . . .
H741 H 0.1462 0.9264 0.5228 0.0750 1.0000 Uiso R . . . . .
H751 H 0.2825 0.9456 0.4289 0.0902 1.0000 Uiso R . . . . .
H761 H 0.3232 0.8340 0.3427 0.0951 1.0000 Uiso R . . . . .
H821 H -0.0390 0.7157 0.2568 0.0840 1.0000 Uiso R . . . . .
H831 H -0.2238 0.6512 0.2775 0.0930 1.0000 Uiso R . . . . .
H841 H -0.2246 0.5144 0.3634 0.1311 1.0000 Uiso R . . . . .
H851 H -0.0307 0.4206 0.4228 0.0980 1.0000 Uiso R . . . . .
H861 H 0.1621 0.4810 0.4027 0.0800 1.0000 Uiso R . . . . .
H921 H 0.4472 0.5918 0.4074 0.0641 1.0000 Uiso R . . . . .
H931 H 0.6206 0.4217 0.4435 0.0870 1.0000 Uiso R . . . . .
H941 H 0.6676 0.2580 0.3875 0.1051 1.0000 Uiso R . . . . .
H951 H 0.5361 0.2643 0.3019 0.1031 1.0000 Uiso R . . . . .
H961 H 0.3515 0.4309 0.2725 0.0700 1.0000 Uiso R . . . . .

_refine_ls_extinction_coef       48(8)
_refine_ls_extinction_method     'Larson (1970), Equation 22'
_oxford_refine_ls_scale          0.4378(7)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Os1 . P1 . 2.303(2) yes
Os1 . P2 . 2.287(2) yes
Os1 . P3 . 2.379(3) yes
Os1 . C1 . 2.002(12) yes
Os1 . Cl1 . 2.560(2) yes
Os1 . H1 . 1.69(9) no
N1 . C1 . 1.385(12) yes
N1 . C2 . 1.409(12) yes
N1 . C21 . 1.464(11) yes
N2 . C1 . 1.425(13) yes
N2 . C10 . 1.410(12) yes
N2 . C22 . 1.435(12) yes
P1 . C21 . 1.844(11) yes
P1 . C31 . 1.835(10) yes
P1 . C41 . 1.856(9) yes
P2 . C22 . 1.839(10) yes
P2 . C51 . 1.843(10) yes
P2 . C61 . 1.842(10) yes
P3 . C71 . 1.848(9) yes
P3 . C81 . 1.848(11) yes
P3 . C91 . 1.832(10) yes
C2 . C3 . 1.351(14) yes
C2 . C11 . 1.423(14) yes
C3 . C4 . 1.399(15) yes
C3 . H31 . 0.928 no
C4 . C5 . 1.390(16) yes
C4 . H41 . 0.932 no
C5 . C6 . 1.391(16) yes
C5 . H51 . 0.933 no
C6 . C7 . 1.441(16) yes
C6 . C11 . 1.407(14) yes
C7 . C8 . 1.371(17) yes
C7 . H71 . 0.931 no
C8 . C9 . 1.404(16) yes
C8 . H81 . 0.928 no
C9 . C10 . 1.400(14) yes
C9 . H91 . 0.933 no
C10 . C11 . 1.404(14) yes
C21 . H211 . 0.973 no
C21 . H212 . 0.974 no
C22 . H221 . 0.969 no
C22 . H222 . 0.976 no
C31 . C32 . 1.371(14) yes
C31 . C36 . 1.383(15) yes
C32 . C33 . 1.387(17) yes
C32 . H321 . 0.931 no
C33 . C34 . 1.34(2) yes
C33 . H331 . 0.932 no
C34 . C35 . 1.383(19) yes
C34 . H341 . 0.927 no
C35 . C36 . 1.406(16) yes
C35 . H351 . 0.936 no
C36 . H361 . 0.924 no
C41 . C42 . 1.372(14) yes
C41 . C46 . 1.395(13) yes
C42 . C43 . 1.380(14) yes
C42 . H421 . 0.932 no
C43 . C44 . 1.392(18) yes
C43 . H431 . 0.932 no
C44 . C45 . 1.344(18) yes
C44 . H441 . 0.930 no
C45 . C46 . 1.402(14) yes
C45 . H451 . 0.929 no
C46 . H461 . 0.928 no
C51 . C52 . 1.359(15) yes
C51 . C56 . 1.382(13) yes
C52 . C53 . 1.408(15) yes
C52 . H521 . 0.931 no
C53 . C54 . 1.346(16) yes
C53 . H531 . 0.925 no
C54 . C55 . 1.375(17) yes
C54 . H541 . 0.930 no
C55 . C56 . 1.372(15) yes
C55 . H551 . 0.931 no
C56 . H561 . 0.929 no
C61 . C62 . 1.378(14) yes
C61 . C66 . 1.380(14) yes
C62 . C63 . 1.392(17) yes
C62 . H621 . 0.933 no
C63 . C64 . 1.347(17) yes
C63 . H631 . 0.933 no
C64 . C65 . 1.381(16) yes
C64 . H641 . 0.928 no
C65 . C66 . 1.376(15) yes
C65 . H651 . 0.932 no
C66 . H661 . 0.930 no
C71 . C72 . 1.380(14) yes
C71 . C76 . 1.414(14) yes
C72 . C73 . 1.399(14) yes
C72 . H721 . 0.929 no
C73 . C74 . 1.381(17) yes
C73 . H731 . 0.928 no
C74 . C75 . 1.369(17) yes
C74 . H741 . 0.934 no
C75 . C76 . 1.385(14) yes
C75 . H751 . 0.927 no
C76 . H761 . 0.939 no
C81 . C82 . 1.414(16) yes
C81 . C86 . 1.377(15) yes
C82 . C83 . 1.394(16) yes
C82 . H821 . 0.933 no
C83 . C84 . 1.35(2) yes
C83 . H831 . 0.930 no
C84 . C85 . 1.37(2) yes
C84 . H841 . 0.933 no
C85 . C86 . 1.406(16) yes
C85 . H851 . 0.928 no
C86 . H861 . 0.932 no
C91 . C92 . 1.420(14) yes
C91 . C96 . 1.399(14) yes
C92 . C93 . 1.377(14) yes
C92 . H921 . 0.928 no
C93 . C94 . 1.385(16) yes
C93 . H931 . 0.933 no
C94 . C95 . 1.372(17) yes
C94 . H941 . 0.932 no
C95 . C96 . 1.405(14) yes
C95 . H951 . 0.927 no
C96 . H961 . 0.928 no
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
P1 . Os1 . P2 . 157.69(9) yes
P1 . Os1 . P3 . 101.66(9) yes
P2 . Os1 . P3 . 97.33(9) yes
P1 . Os1 . C1 . 79.1(3) yes
P2 . Os1 . C1 . 81.6(3) yes
P3 . Os1 . C1 . 177.9(3) yes
P1 . Os1 . Cl1 . 88.46(9) yes
P2 . Os1 . Cl1 . 103.26(9) yes
P3 . Os1 . Cl1 . 89.95(9) yes
C1 . Os1 . Cl1 . 92.0(3) yes
P1 . Os1 . H1 . 90.0(3) no
P2 . Os1 . H1 . 79.0(3) no
P3 . Os1 . H1 . 88.1(4) no
C1 . Os1 . H1 . 90.0(3) no
Cl1 . Os1 . H1 . 177.2(4) no
C1 . N1 . C2 . 127.4(9) yes
C1 . N1 . C21 . 115.6(8) yes
C2 . N1 . C21 . 116.7(8) yes
C1 . N2 . C10 . 124.9(8) yes
C1 . N2 . C22 . 115.9(8) yes
C10 . N2 . C22 . 119.1(8) yes
Os1 . P1 . C21 . 99.4(3) yes
Os1 . P1 . C31 . 116.4(3) yes
C21 . P1 . C31 . 106.9(5) yes
Os1 . P1 . C41 . 132.4(3) yes
C21 . P1 . C41 . 97.2(4) yes
C31 . P1 . C41 . 100.5(4) yes
Os1 . P2 . C22 . 100.7(3) yes
Os1 . P2 . C51 . 125.6(3) yes
C22 . P2 . C51 . 98.8(5) yes
Os1 . P2 . C61 . 122.0(3) yes
C22 . P2 . C61 . 103.4(5) yes
C51 . P2 . C61 . 101.6(4) yes
Os1 . P3 . C71 . 114.9(3) yes
Os1 . P3 . C81 . 116.8(4) yes
C71 . P3 . C81 . 101.2(5) yes
Os1 . P3 . C91 . 119.6(3) yes
C71 . P3 . C91 . 101.9(4) yes
C81 . P3 . C91 . 99.5(5) yes
N2 . C1 . N1 . 111.7(9) yes
N2 . C1 . Os1 . 123.8(7) yes
N1 . C1 . Os1 . 124.4(7) yes
N1 . C2 . C3 . 123.9(10) yes
N1 . C2 . C11 . 116.2(9) yes
C3 . C2 . C11 . 119.9(10) yes
C2 . C3 . C4 . 120.9(11) yes
C2 . C3 . H31 . 117.7 no
C4 . C3 . H31 . 121.4 no
C3 . C4 . C5 . 120.5(11) yes
C3 . C4 . H41 . 119.0 no
C5 . C4 . H41 . 120.5 no
C4 . C5 . C6 . 119.5(11) yes
C4 . C5 . H51 . 120.4 no
C6 . C5 . H51 . 120.0 no
C5 . C6 . C7 . 121.5(11) yes
C5 . C6 . C11 . 119.9(11) yes
C7 . C6 . C11 . 118.6(11) yes
C6 . C7 . C8 . 119.0(11) yes
C6 . C7 . H71 . 120.1 no
C8 . C7 . H71 . 120.9 no
C7 . C8 . C9 . 122.3(11) yes
C7 . C8 . H81 . 118.0 no
C9 . C8 . H81 . 119.7 no
C8 . C9 . C10 . 119.1(12) yes
C8 . C9 . H91 . 121.7 no
C10 . C9 . H91 . 119.2 no
N2 . C10 . C9 . 122.0(10) yes
N2 . C10 . C11 . 118.1(9) yes
C9 . C10 . C11 . 119.8(10) yes
C2 . C11 . C6 . 119.3(10) yes
C2 . C11 . C10 . 119.9(9) yes
C6 . C11 . C10 . 120.8(10) yes
P1 . C21 . N1 . 108.8(7) yes
P1 . C21 . H211 . 109.3 no
N1 . C21 . H211 . 109.0 no
P1 . C21 . H212 . 110.8 no
N1 . C21 . H212 . 109.4 no
H211 . C21 . H212 . 109.5 no
P2 . C22 . N2 . 110.6(6) yes
P2 . C22 . H221 . 110.1 no
N2 . C22 . H221 . 109.7 no
P2 . C22 . H222 . 107.7 no
N2 . C22 . H222 . 108.6 no
H221 . C22 . H222 . 110.2 no
P1 . C31 . C32 . 124.6(9) yes
P1 . C31 . C36 . 115.6(8) yes
C32 . C31 . C36 . 119.6(10) yes
C31 . C32 . C33 . 121.1(13) yes
C31 . C32 . H321 . 118.1 no
C33 . C32 . H321 . 120.8 no
C32 . C33 . C34 . 119.2(13) yes
C32 . C33 . H331 . 120.2 no
C34 . C33 . H331 . 120.6 no
C33 . C34 . C35 . 121.8(12) yes
C33 . C34 . H341 . 120.2 no
C35 . C34 . H341 . 118.0 no
C34 . C35 . C36 . 118.9(14) yes
C34 . C35 . H351 . 120.9 no
C36 . C35 . H351 . 120.3 no
C35 . C36 . C31 . 119.3(12) yes
C35 . C36 . H361 . 119.6 no
C31 . C36 . H361 . 121.0 no
P1 . C41 . C42 . 118.7(8) yes
P1 . C41 . C46 . 121.4(8) yes
C42 . C41 . C46 . 119.9(9) yes
C41 . C42 . C43 . 120.5(11) yes
C41 . C42 . H421 . 118.3 no
C43 . C42 . H421 . 121.1 no
C42 . C43 . C44 . 119.5(12) yes
C42 . C43 . H431 . 120.2 no
C44 . C43 . H431 . 120.3 no
C43 . C44 . C45 . 120.3(11) yes
C43 . C44 . H441 . 121.4 no
C45 . C44 . H441 . 118.1 no
C44 . C45 . C46 . 121.0(12) yes
C44 . C45 . H451 . 119.6 no
C46 . C45 . H451 . 119.5 no
C45 . C46 . C41 . 118.6(11) yes
C45 . C46 . H461 . 120.9 no
C41 . C46 . H461 . 120.5 no
P2 . C51 . C52 . 118.6(8) yes
P2 . C51 . C56 . 124.5(8) yes
C52 . C51 . C56 . 116.6(10) yes
C51 . C52 . C53 . 122.1(11) yes
C51 . C52 . H521 . 118.1 no
C53 . C52 . H521 . 119.7 no
C52 . C53 . C54 . 119.4(12) yes
C52 . C53 . H531 . 120.5 no
C54 . C53 . H531 . 119.6 no
C53 . C54 . C55 . 120.0(11) yes
C53 . C54 . H541 . 120.9 no
C55 . C54 . H541 . 119.0 no
C54 . C55 . C56 . 119.6(11) yes
C54 . C55 . H551 . 119.6 no
C56 . C55 . H551 . 120.8 no
C51 . C56 . C55 . 122.4(11) yes
C51 . C56 . H561 . 119.0 no
C55 . C56 . H561 . 118.6 no
P2 . C61 . C62 . 121.5(9) yes
P2 . C61 . C66 . 120.4(8) yes
C62 . C61 . C66 . 117.8(10) yes
C61 . C62 . C63 . 120.4(12) yes
C61 . C62 . H621 . 119.1 no
C63 . C62 . H621 . 120.3 no
C62 . C63 . C64 . 120.9(12) yes
C62 . C63 . H631 . 117.6 no
C64 . C63 . H631 . 121.2 no
C63 . C64 . C65 . 119.5(12) yes
C63 . C64 . H641 . 119.4 no
C65 . C64 . H641 . 121.1 no
C64 . C65 . C66 . 119.7(12) yes
C64 . C65 . H651 . 120.4 no
C66 . C65 . H651 . 119.9 no
C61 . C66 . C65 . 121.5(10) yes
C61 . C66 . H661 . 118.7 no
C65 . C66 . H661 . 119.7 no
P3 . C71 . C72 . 123.7(8) yes
P3 . C71 . C76 . 117.2(8) yes
C72 . C71 . C76 . 119.0(9) yes
C71 . C72 . C73 . 120.3(11) yes
C71 . C72 . H721 . 119.5 no
C73 . C72 . H721 . 120.1 no
C72 . C73 . C74 . 121.1(11) yes
C72 . C73 . H731 . 120.5 no
C74 . C73 . H731 . 118.4 no
C73 . C74 . C75 . 118.1(10) yes
C73 . C74 . H741 . 122.7 no
C75 . C74 . H741 . 119.2 no
C74 . C75 . C76 . 122.9(12) yes
C74 . C75 . H751 . 119.0 no
C76 . C75 . H751 . 118.0 no
C71 . C76 . C75 . 118.5(11) yes
C71 . C76 . H761 . 121.4 no
C75 . C76 . H761 . 120.0 no
P3 . C81 . C82 . 119.3(9) yes
P3 . C81 . C86 . 122.0(9) yes
C82 . C81 . C86 . 118.5(11) yes
C81 . C82 . C83 . 120.1(13) yes
C81 . C82 . H821 . 120.3 no
C83 . C82 . H821 . 119.6 no
C82 . C83 . C84 . 120.2(14) yes
C82 . C83 . H831 . 119.2 no
C84 . C83 . H831 . 120.5 no
C83 . C84 . C85 . 121.1(14) yes
C83 . C84 . H841 . 118.2 no
C85 . C84 . H841 . 120.6 no
C84 . C85 . C86 . 120.0(14) yes
C84 . C85 . H851 . 119.1 no
C86 . C85 . H851 . 120.9 no
C85 . C86 . C81 . 120.2(13) yes
C85 . C86 . H861 . 120.5 no
C81 . C86 . H861 . 119.3 no
P3 . C91 . C92 . 123.6(8) yes
P3 . C91 . C96 . 119.1(8) yes
C92 . C91 . C96 . 117.1(9) yes
C91 . C92 . C93 . 121.2(10) yes
C91 . C92 . H921 . 117.5 no
C93 . C92 . H921 . 121.3 no
C92 . C93 . C94 . 119.7(11) yes
C92 . C93 . H931 . 119.2 no
C94 . C93 . H931 . 121.0 no
C93 . C94 . C95 . 121.2(11) yes
C93 . C94 . H941 . 121.1 no
C95 . C94 . H941 . 117.7 no
C94 . C95 . C96 . 119.2(12) yes
C94 . C95 . H951 . 121.6 no
C96 . C95 . H951 . 119.2 no
C95 . C96 . C91 . 121.3(11) yes
C95 . C96 . H961 . 119.6 no
C91 . C96 . H961 . 119.1 no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_site_symmetry_D
_geom_hbond_atom_site_label_H
_geom_hbond_site_symmetry_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
C72 . H721 . C86 . 134.9(4) 0.929 2.542 3.265(18) yes


_iucr_refine_instruction_details_constraints 
;
#
# Punched on 09/08/11 at 15:17:41
#
#LIST     12                                                                    
BLOCK SCALE X'S, U'S 
CONT H(1, X'S) 
CONT EXTPARAM 
RIDE C   (   3,X'S) H   (  31,X'S) 
RIDE C   (   4,X'S) H   (  41,X'S) 
RIDE C   (   5,X'S) H   (  51,X'S) 
RIDE C   (   7,X'S) H   (  71,X'S) 
RIDE C   (   8,X'S) H   (  81,X'S) 
RIDE C   (   9,X'S) H   (  91,X'S) 
RIDE C   (  21,X'S) H   ( 211,X'S) H   ( 212,X'S) 
RIDE C   (  22,X'S) H   ( 221,X'S) H   ( 222,X'S) 
RIDE C   (  32,X'S) H   ( 321,X'S) 
RIDE C   (  33,X'S) H   ( 331,X'S) 
RIDE C   (  34,X'S) H   ( 341,X'S) 
RIDE C   (  35,X'S) H   ( 351,X'S) 
RIDE C   (  36,X'S) H   ( 361,X'S) 
RIDE C   (  42,X'S) H   ( 421,X'S) 
RIDE C   (  43,X'S) H   ( 431,X'S) 
RIDE C   (  44,X'S) H   ( 441,X'S) 
RIDE C   (  45,X'S) H   ( 451,X'S) 
RIDE C   (  46,X'S) H   ( 461,X'S) 
RIDE C   (  52,X'S) H   ( 521,X'S) 
RIDE C   (  53,X'S) H   ( 531,X'S) 
RIDE C   (  54,X'S) H   ( 541,X'S) 
RIDE C   (  55,X'S) H   ( 551,X'S) 
RIDE C   (  56,X'S) H   ( 561,X'S) 
RIDE C   (  62,X'S) H   ( 621,X'S) 
RIDE C   (  63,X'S) H   ( 631,X'S) 
RIDE C   (  64,X'S) H   ( 641,X'S) 
RIDE C   (  65,X'S) H   ( 651,X'S) 
RIDE C   (  66,X'S) H   ( 661,X'S) 
RIDE C   (  72,X'S) H   ( 721,X'S) 
RIDE C   (  73,X'S) H   ( 731,X'S) 
RIDE C   (  74,X'S) H   ( 741,X'S) 
RIDE C   (  75,X'S) H   ( 751,X'S) 
RIDE C   (  76,X'S) H   ( 761,X'S) 
RIDE C   (  82,X'S) H   ( 821,X'S) 
RIDE C   (  83,X'S) H   ( 831,X'S) 
RIDE C   (  84,X'S) H   ( 841,X'S) 
RIDE C   (  85,X'S) H   ( 851,X'S) 
RIDE C   (  86,X'S) H   ( 861,X'S) 
RIDE C   (  92,X'S) H   ( 921,X'S) 
RIDE C   (  93,X'S) H   ( 931,X'S) 
RIDE C   (  94,X'S) H   ( 941,X'S) 
RIDE C   (  95,X'S) H   ( 951,X'S) 
RIDE C   (  96,X'S) H   ( 961,X'S) 
END                                                                             
;


_iucr_refine_instruction_details_restraints 
;
#
# Punched on 09/08/11 at 15:17:41
#
#LIST     16                                                                    
ANGLE 90, 0.3 = P(1) TO OS(1) TO H(1) 
ANGLE 90, 0.3 = C(1) TO OS(1) TO H(1) 
NO 
REM   HREST   START (DO NOT REMOVE THIS LINE) 
REM   HREST   END (DO NOT REMOVE THIS LINE) 
END                                                                             
;





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

data_1
_database_code_depnum_ccdc_archive 'CCDC 996763'
_audit_update_record             
;
2014-04-11 deposited with the CCDC.
2015-10-14 downloaded from the CCDC.
;

_exptl_special_details           
; 
 The crystal was 
placed in the cold stream of an Oxford 
Cryosystems open-flow nitrogen cryostat (Cosier & 
Glazer, 1986) with a nominal stability of 0.1K. 
 
Cosier, J. & Glazer, A.M., 1986. J. Appl. Cryst. 105-107. 
;
_refine_special_details          
; 
? 
;

# End of 'script/refcif.dat' 
#end of refcif 
_cell_length_a                   21.3372(3)
_cell_length_b                   10.76210(10)
_cell_length_c                   29.9142(5)
_cell_angle_alpha                90
_cell_angle_beta                 93.0438(7)
_cell_angle_gamma                90
_cell_volume                     6859.60(16)

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1 '
_symmetry_space_group_name_Hall  ?
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
-x,y+1/2,-z+1/2
x,-y+1/2,z+1/2

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Cl 0.1484 0.1585 11.4604 0.0104 7.1964 1.1662 6.2556 18.5194 1.6455 47.7784
-9.5574 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
P 0.1023 0.0942 6.4345 1.9067 4.1791 27.1570 1.7800 0.5260 1.4908 68.1645
1.1149 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Ru -1.2594 0.8363 19.2674 0.8085 12.9182 8.4347 4.8634 24.7997 1.5676 94.2928
5.3787 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            4

# Given Formula = C116 H146 Cl10 N4 O2 P6 Ru2 
# Dc =      2.30 Fooo =   2664.00 Mu =     10.55 M =   2370.97
# Found Formula = C58 H71 Cl8 N2 O1 P3 Ru1 
# Dc =      1.25 FOOO =   2664.00 Mu =      6.46 M =   1289.83

_chemical_formula_sum            'C58 H71 Cl8 N2 O1 P3 Ru1'
_chemical_formula_moiety         'C56 H69 Cl N2 O P3 Ru, 2(C H Cl3), Cl'
_chemical_compound_source        local
_chemical_formula_weight         1289.83


_cell_measurement_reflns_used    97886
_cell_measurement_theta_min      2.55
_cell_measurement_theta_max      25
_cell_measurement_temperature    200

_exptl_crystal_description       lath
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_size_min          0.030
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_max          0.260

_exptl_crystal_density_diffrn    1.249
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             2664
_exptl_absorpt_coefficient_mu    0.646

# Absorption correction 

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 0 1 0.020
0 0 -1 0.010
2 4 -1 0.121
-1 -3 1 0.142
-1 0 0 0.090
1 0 0 0.010
-7 6 -2 0.130


_exptl_absorpt_correction_type   integration
_exptl_absorpt_correction_T_min  0.849
_exptl_absorpt_correction_T_max  0.974
_exptl_absorpt_process_details   
;
Gaussian integration (Coppens, 1970)
;
# For a Kappa CCD, set Tmin to 1.0 and 
# Tmax to the ratio of max:min frame scales in scale_all.log 
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_method       ω

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'COLLECT (Nonius, 2001).'
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'ORTEP-3 for Windows v. 2.01'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        ?

_diffrn_ambient_temperature      200
_diffrn_reflns_number            12019
_reflns_number_total             12019
_diffrn_reflns_av_R_equivalents  0.108
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 12019 
# Theoretical number of reflections is about 24096 


_diffrn_reflns_theta_min         2.548
_diffrn_reflns_theta_max         24.975
_diffrn_measured_fraction_theta_max 0.996

_diffrn_reflns_theta_full        24.975
_diffrn_measured_fraction_theta_full 0.996


_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       35
_reflns_limit_h_min              -25
_reflns_limit_h_max              25
_reflns_limit_k_min              0
_reflns_limit_k_max              12
_reflns_limit_l_min              0
_reflns_limit_l_max              35

_oxford_diffrn_Wilson_B_factor   2.51
_oxford_diffrn_Wilson_scale      165.24

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

_refine_diff_density_min         -1.30
_refine_diff_density_max         1.19


# The current dictionary definitions do not cover the 
# situation where the reflections used for refinement were 
# selected by a user-defined sigma threshold 
# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 -0.032 0.250 619 170 ' '
2 0.000 -0.037 0.750 619 170 ' '
_platon_squeeze_details          
;
;

# The values actually used during refinement 
_oxford_reflns_threshold_expression_ref I>-10.0\s(I)
_refine_ls_number_reflns         11976
_refine_ls_number_restraints     0
_refine_ls_number_parameters     658
_oxford_refine_ls_R_factor_ref   0.0864
_refine_ls_wR_factor_ref         0.1411
_refine_ls_goodness_of_fit_ref   1.0231
_refine_ls_shift/su_max          0.0017572
_refine_ls_shift/su_mean         0.0001699


# The values computed from all data 
_oxford_reflns_number_all        11976
_refine_ls_R_factor_all          0.0864
_refine_ls_wR_factor_all         0.1411

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                9139
_refine_ls_R_factor_gt           0.0644
_refine_ls_wR_factor_gt          0.1312

# choose from: rm (reference molecule of known chirality), 
# ad (anomolous dispersion - Flack), rmad (rm and ad), 
# syn (from synthesis), unk (unknown) or . (not applicable). 
_chemical_absolute_configuration .


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr # none, undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.04P)² +27.57P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atoms attached to an atom.

# ..._refinement_flags_... 
# . no refinement constraints           S special position constraint on site
# G rigid group refinement of site      R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond)  P partial occupancy constraint


loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
Ru1 Ru 0.701487(18) 0.19024(3) 0.570958(13) 0.0248 1.0000 Uani . . . . . .
N1 N 0.66720(18) 0.4452(3) 0.53180(13) 0.0257 1.0000 Uani . . . . . .
N2 N 0.58918(18) 0.3623(3) 0.57345(13) 0.0260 1.0000 Uani . . . . . .
P1 P 0.74841(6) 0.26504(11) 0.50530(4) 0.0269 1.0000 Uani . . . . . .
P2 P 0.62700(6) 0.17046(11) 0.62731(4) 0.0266 1.0000 Uani . . . . . .
P3 P 0.78742(6) 0.26159(12) 0.61632(4) 0.0312 1.0000 Uani . . . . . .
O1 O 0.7401(2) -0.0808(4) 0.57281(16) 0.0566 1.0000 Uani . . . . . .
C1 C 0.6481(2) 0.3521(4) 0.55862(15) 0.0264 1.0000 Uani . . . . . .
C2 C 0.6343(2) 0.5584(4) 0.52506(16) 0.0277 1.0000 Uani . . . . . .
C3 C 0.6601(3) 0.6596(4) 0.50452(17) 0.0358 1.0000 Uani . . . . . .
C4 C 0.6231(3) 0.7671(5) 0.49682(19) 0.0414 1.0000 Uani . . . . . .
C5 C 0.5620(3) 0.7720(5) 0.50871(18) 0.0386 1.0000 Uani . . . . . .
C6 C 0.5349(2) 0.6702(4) 0.53022(16) 0.0309 1.0000 Uani . . . . . .
C7 C 0.4719(3) 0.6688(5) 0.54251(18) 0.0383 1.0000 Uani . . . . . .
C8 C 0.4484(3) 0.5685(5) 0.56374(17) 0.0372 1.0000 Uani . . . . . .
C9 C 0.4858(2) 0.4637(5) 0.57394(17) 0.0347 1.0000 Uani . . . . . .
C10 C 0.5476(2) 0.4618(4) 0.56271(16) 0.0279 1.0000 Uani . . . . . .
C11 C 0.5727(2) 0.5635(4) 0.53950(16) 0.0279 1.0000 Uani . . . . . .
C21 C 0.7264(2) 0.4305(4) 0.50970(17) 0.0295 1.0000 Uani . . . . . .
C22 C 0.5630(2) 0.2577(5) 0.59841(16) 0.0289 1.0000 Uani . . . . . .
C31 C 0.8344(2) 0.2732(5) 0.49798(18) 0.0332 1.0000 Uani . . . . . .
C32 C 0.8589(2) 0.3881(5) 0.47346(19) 0.0414 1.0000 Uani . . . . . .
C33 C 0.9306(3) 0.3889(6) 0.4763(2) 0.0590 1.0000 Uani . . . . . .
C34 C 0.9578(3) 0.2699(7) 0.4576(3) 0.0739 1.0000 Uani . . . . . .
C35 C 0.9321(3) 0.1567(6) 0.4799(3) 0.0622 1.0000 Uani . . . . . .
C36 C 0.8601(3) 0.1559(5) 0.4763(2) 0.0446 1.0000 Uani . . . . . .
C41 C 0.7092(2) 0.2158(4) 0.45199(16) 0.0305 1.0000 Uani . . . . . .
C42 C 0.7247(3) 0.2883(5) 0.40955(16) 0.0368 1.0000 Uani . . . . . .
C43 C 0.6805(3) 0.2488(5) 0.37026(17) 0.0422 1.0000 Uani . . . . . .
C44 C 0.6837(3) 0.1088(6) 0.3621(2) 0.0550 1.0000 Uani . . . . . .
C45 C 0.6705(3) 0.0364(5) 0.4042(2) 0.0499 1.0000 Uani . . . . . .
C46 C 0.7153(3) 0.0752(5) 0.44328(17) 0.0360 1.0000 Uani . . . . . .
C51 C 0.5969(2) 0.0103(4) 0.63130(17) 0.0306 1.0000 Uani . . . . . .
C52 C 0.5278(2) -0.0114(5) 0.64191(19) 0.0371 1.0000 Uani . . . . . .
C53 C 0.5115(3) -0.1482(5) 0.6342(2) 0.0459 1.0000 Uani . . . . . .
C54 C 0.5551(3) -0.2348(6) 0.6608(3) 0.0617 1.0000 Uani . . . . . .
C55 C 0.6232(3) -0.2108(5) 0.6513(2) 0.0547 1.0000 Uani . . . . . .
C56 C 0.6404(3) -0.0741(5) 0.6602(2) 0.0405 1.0000 Uani . . . . . .
C61 C 0.6280(2) 0.2473(5) 0.68356(16) 0.0317 1.0000 Uani . . . . . .
C62 C 0.5749(3) 0.2047(5) 0.71241(16) 0.0398 1.0000 Uani . . . . . .
C63 C 0.5775(3) 0.2737(6) 0.75729(18) 0.0486 1.0000 Uani . . . . . .
C64 C 0.5733(3) 0.4129(6) 0.7508(2) 0.0487 1.0000 Uani . . . . . .
C65 C 0.6276(3) 0.4558(5) 0.72396(18) 0.0447 1.0000 Uani . . . . . .
C66 C 0.6278(3) 0.3901(5) 0.67898(18) 0.0406 1.0000 Uani . . . . . .
C70 C 0.7304(2) 0.0241(5) 0.57392(18) 0.0349 1.0000 Uani . . . . . .
C71 C 0.7822(2) 0.2506(5) 0.67724(17) 0.0353 1.0000 Uani . . . . . .
C72 C 0.7765(3) 0.1313(6) 0.69480(19) 0.0440 1.0000 Uani . . . . . .
C73 C 0.7753(3) 0.1129(6) 0.7409(2) 0.0517 1.0000 Uani . . . . . .
C74 C 0.7807(3) 0.2134(7) 0.7691(2) 0.0608 1.0000 Uani . . . . . .
C75 C 0.7870(3) 0.3310(7) 0.7520(2) 0.0596 1.0000 Uani . . . . . .
C76 C 0.7883(3) 0.3513(6) 0.70612(19) 0.0450 1.0000 Uani . . . . . .
C81 C 0.8617(2) 0.1744(5) 0.61456(19) 0.0414 1.0000 Uani . . . . . .
C82 C 0.8708(3) 0.0752(5) 0.5859(2) 0.0480 1.0000 Uani . . . . . .
C83 C 0.9253(3) 0.0052(6) 0.5893(3) 0.0672 1.0000 Uani . . . . . .
C84 C 0.9718(4) 0.0327(8) 0.6196(3) 0.0814 1.0000 Uani . . . . . .
C85 C 0.9652(3) 0.1319(10) 0.6485(3) 0.0831 1.0000 Uani . . . . . .
C86 C 0.9103(3) 0.2020(8) 0.6460(2) 0.0619 1.0000 Uani . . . . . .
C91 C 0.8105(3) 0.4230(5) 0.60740(17) 0.0353 1.0000 Uani . . . . . .
C92 C 0.7651(3) 0.5165(5) 0.61213(18) 0.0404 1.0000 Uani . . . . . .
C93 C 0.7790(3) 0.6394(5) 0.6035(2) 0.0506 1.0000 Uani . . . . . .
C94 C 0.8365(3) 0.6712(6) 0.5885(2) 0.0640 1.0000 Uani . . . . . .
C95 C 0.8813(3) 0.5828(7) 0.5834(2) 0.0651 1.0000 Uani . . . . . .
C96 C 0.8693(3) 0.4569(6) 0.5933(2) 0.0489 1.0000 Uani . . . . . .
C97 C 0.3431(4) 0.3448(6) 0.6708(2) 0.0617 1.0000 Uani . . . . . .
C98 C 0.1444(3) 0.2376(6) 0.5812(2) 0.0586 1.0000 Uani . . . . . .
Cl1 Cl 0.61581(6) 0.09542(11) 0.52338(4) 0.0309 1.0000 Uani . . . . . .
Cl2 Cl 0.34504(10) 0.33193(19) 0.61178(6) 0.0779 1.0000 Uani . . . . . .
Cl3 Cl 0.38751(13) 0.4713(2) 0.68951(9) 0.1064 1.0000 Uani . . . . . .
Cl4 Cl 0.37488(16) 0.2084(2) 0.69478(10) 0.1260 1.0000 Uani . . . . . .
Cl5 Cl 0.19134(13) 0.2206(2) 0.53490(8) 0.1023 1.0000 Uani . . . . . .
Cl6 Cl 0.15137(13) 0.1062(2) 0.61513(8) 0.0942 1.0000 Uani . . . . . .
Cl7 Cl 0.06705(12) 0.2579(3) 0.56244(12) 0.1250 1.0000 Uani . . . . . .
Cl11 Cl 0.19500(9) 0.05186(17) 0.15738(6) 0.0682 1.0000 Uani . . . . . .
H31 H 0.7022 0.6571 0.4957 0.0429 1.0000 Uiso R . . . . .
H41 H 0.6409 0.8374 0.4831 0.0496 1.0000 Uiso R . . . . .
H51 H 0.5378 0.8445 0.5024 0.0463 1.0000 Uiso R . . . . .
H71 H 0.4457 0.7386 0.5359 0.0459 1.0000 Uiso R . . . . .
H81 H 0.4059 0.5694 0.5718 0.0446 1.0000 Uiso R . . . . .
H91 H 0.4685 0.3942 0.5885 0.0416 1.0000 Uiso R . . . . .
H211 H 0.7586 0.4734 0.5265 0.0354 1.0000 Uiso R . . . . .
H212 H 0.7219 0.4651 0.4805 0.0354 1.0000 Uiso R . . . . .
H221 H 0.5356 0.2889 0.6198 0.0347 1.0000 Uiso R . . . . .
H222 H 0.5403 0.2042 0.5781 0.0347 1.0000 Uiso R . . . . .
H311 H 0.8536 0.2761 0.5273 0.0398 1.0000 Uiso R . . . . .
H321 H 0.8439 0.4613 0.4870 0.0497 1.0000 Uiso R . . . . .
H322 H 0.8443 0.3854 0.4429 0.0497 1.0000 Uiso R . . . . .
H331 H 0.9448 0.3970 0.5068 0.0707 1.0000 Uiso R . . . . .
H332 H 0.9449 0.4577 0.4598 0.0707 1.0000 Uiso R . . . . .
H341 H 1.0022 0.2713 0.4624 0.0886 1.0000 Uiso R . . . . .
H342 H 0.9473 0.2659 0.4263 0.0886 1.0000 Uiso R . . . . .
H351 H 0.9459 0.1568 0.5106 0.0747 1.0000 Uiso R . . . . .
H352 H 0.9472 0.0843 0.4659 0.0747 1.0000 Uiso R . . . . .
H361 H 0.8452 0.0846 0.4911 0.0535 1.0000 Uiso R . . . . .
H362 H 0.8462 0.1534 0.4456 0.0535 1.0000 Uiso R . . . . .
H411 H 0.6658 0.2296 0.4554 0.0366 1.0000 Uiso R . . . . .
H421 H 0.7668 0.2715 0.4026 0.0442 1.0000 Uiso R . . . . .
H422 H 0.7199 0.3748 0.4148 0.0442 1.0000 Uiso R . . . . .
H431 H 0.6920 0.2911 0.3441 0.0506 1.0000 Uiso R . . . . .
H432 H 0.6387 0.2706 0.3766 0.0506 1.0000 Uiso R . . . . .
H441 H 0.7244 0.0880 0.3532 0.0660 1.0000 Uiso R . . . . .
H442 H 0.6534 0.0869 0.3390 0.0660 1.0000 Uiso R . . . . .
H451 H 0.6757 -0.0498 0.3987 0.0599 1.0000 Uiso R . . . . .
H452 H 0.6285 0.0519 0.4119 0.0599 1.0000 Uiso R . . . . .
H461 H 0.7571 0.0567 0.4362 0.0432 1.0000 Uiso R . . . . .
H462 H 0.7052 0.0307 0.4694 0.0432 1.0000 Uiso R . . . . .
H511 H 0.5996 -0.0218 0.6019 0.0367 1.0000 Uiso R . . . . .
H521 H 0.5220 0.0099 0.6722 0.0445 1.0000 Uiso R . . . . .
H522 H 0.5013 0.0388 0.6228 0.0445 1.0000 Uiso R . . . . .
H531 H 0.4699 -0.1621 0.6428 0.0550 1.0000 Uiso R . . . . .
H532 H 0.5141 -0.1664 0.6033 0.0550 1.0000 Uiso R . . . . .
H541 H 0.5498 -0.2226 0.6918 0.0740 1.0000 Uiso R . . . . .
H542 H 0.5449 -0.3182 0.6530 0.0740 1.0000 Uiso R . . . . .
H551 H 0.6494 -0.2623 0.6701 0.0656 1.0000 Uiso R . . . . .
H552 H 0.6295 -0.2297 0.6208 0.0656 1.0000 Uiso R . . . . .
H561 H 0.6359 -0.0557 0.6909 0.0486 1.0000 Uiso R . . . . .
H562 H 0.6827 -0.0602 0.6530 0.0486 1.0000 Uiso R . . . . .
H611 H 0.6664 0.2250 0.6990 0.0381 1.0000 Uiso R . . . . .
H621 H 0.5790 0.1180 0.7178 0.0477 1.0000 Uiso R . . . . .
H622 H 0.5358 0.2209 0.6969 0.0477 1.0000 Uiso R . . . . .
H631 H 0.6160 0.2545 0.7733 0.0583 1.0000 Uiso R . . . . .
H632 H 0.5434 0.2471 0.7741 0.0583 1.0000 Uiso R . . . . .
H641 H 0.5753 0.4529 0.7792 0.0584 1.0000 Uiso R . . . . .
H642 H 0.5347 0.4332 0.7352 0.0584 1.0000 Uiso R . . . . .
H651 H 0.6659 0.4384 0.7404 0.0536 1.0000 Uiso R . . . . .
H652 H 0.6241 0.5427 0.7190 0.0536 1.0000 Uiso R . . . . .
H661 H 0.6642 0.4147 0.6643 0.0486 1.0000 Uiso R . . . . .
H662 H 0.5913 0.4142 0.6615 0.0486 1.0000 Uiso R . . . . .
H721 H 0.7734 0.0619 0.6752 0.0527 1.0000 Uiso R . . . . .
H731 H 0.7707 0.0316 0.7526 0.0620 1.0000 Uiso R . . . . .
H741 H 0.7802 0.2017 0.8005 0.0730 1.0000 Uiso R . . . . .
H751 H 0.7906 0.3998 0.7718 0.0715 1.0000 Uiso R . . . . .
H761 H 0.7933 0.4329 0.6947 0.0540 1.0000 Uiso R . . . . .
H821 H 0.8391 0.0551 0.5635 0.0576 1.0000 Uiso R . . . . .
H831 H 0.9299 -0.0636 0.5699 0.0806 1.0000 Uiso R . . . . .
H841 H 1.0091 -0.0156 0.6213 0.0976 1.0000 Uiso R . . . . .
H851 H 0.9981 0.1520 0.6699 0.0997 1.0000 Uiso R . . . . .
H861 H 0.9059 0.2694 0.6661 0.0742 1.0000 Uiso R . . . . .
H921 H 0.7245 0.4949 0.6213 0.0484 1.0000 Uiso R . . . . .
H931 H 0.7487 0.7021 0.6080 0.0608 1.0000 Uiso R . . . . .
H941 H 0.8452 0.7554 0.5816 0.0768 1.0000 Uiso R . . . . .
H951 H 0.9210 0.6060 0.5731 0.0781 1.0000 Uiso R . . . . .
H961 H 0.9011 0.3960 0.5904 0.0587 1.0000 Uiso R . . . . .
H971 H 0.3009 0.3546 0.6789 0.0740 1.0000 Uiso R . . . . .
H981 H 0.1580 0.3084 0.5980 0.0704 1.0000 Uiso R . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.11375(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ru1 . P1 . 2.3909(13) yes
Ru1 . P2 . 2.3870(13) yes
Ru1 . P3 . 2.3513(14) yes
Ru1 . C1 . 2.102(5) yes
Ru1 . C70 . 1.892(5) yes
Ru1 . Cl1 . 2.4765(13) yes
N1 . C1 . 1.360(6) yes
N1 . C2 . 1.414(6) yes
N1 . C21 . 1.464(6) yes
N2 . C1 . 1.361(6) yes
N2 . C10 . 1.416(6) yes
N2 . C22 . 1.478(6) yes
P1 . C21 . 1.849(5) yes
P1 . C31 . 1.861(5) yes
P1 . C41 . 1.839(5) yes
P2 . C22 . 1.836(5) yes
P2 . C51 . 1.846(5) yes
P2 . C61 . 1.874(5) yes
P3 . C71 . 1.836(5) yes
P3 . C81 . 1.846(5) yes
P3 . C91 . 1.829(5) yes
O1 . C70 . 1.149(6) yes
C2 . C3 . 1.379(7) yes
C2 . C11 . 1.407(7) yes
C3 . C4 . 1.413(7) yes
C3 . H31 . 0.950 no
C4 . C5 . 1.369(8) yes
C4 . H41 . 0.950 no
C5 . C6 . 1.410(7) yes
C5 . H51 . 0.950 no
C6 . C7 . 1.412(7) yes
C6 . C11 . 1.422(6) yes
C7 . C8 . 1.362(8) yes
C7 . H71 . 0.950 no
C8 . C9 . 1.407(7) yes
C8 . H81 . 0.950 no
C9 . C10 . 1.377(7) yes
C9 . H91 . 0.950 no
C10 . C11 . 1.417(7) yes
C21 . H211 . 0.950 no
C21 . H212 . 0.950 no
C22 . H221 . 0.950 no
C22 . H222 . 0.950 no
C31 . C32 . 1.543(7) yes
C31 . C36 . 1.534(7) yes
C31 . H311 . 0.950 no
C32 . C33 . 1.527(8) yes
C32 . H321 . 0.950 no
C32 . H322 . 0.950 no
C33 . C34 . 1.525(10) yes
C33 . H331 . 0.950 no
C33 . H332 . 0.950 no
C34 . C35 . 1.508(9) yes
C34 . H341 . 0.950 no
C34 . H342 . 0.950 no
C35 . C36 . 1.534(8) yes
C35 . H351 . 0.950 no
C35 . H352 . 0.950 no
C36 . H361 . 0.950 no
C36 . H362 . 0.950 no
C41 . C42 . 1.541(7) yes
C41 . C46 . 1.542(7) yes
C41 . H411 . 0.950 no
C42 . C43 . 1.528(7) yes
C42 . H421 . 0.950 no
C42 . H422 . 0.950 no
C43 . C44 . 1.528(8) yes
C43 . H431 . 0.950 no
C43 . H432 . 0.950 no
C44 . C45 . 1.520(8) yes
C44 . H441 . 0.950 no
C44 . H442 . 0.950 no
C45 . C46 . 1.528(7) yes
C45 . H451 . 0.950 no
C45 . H452 . 0.950 no
C46 . H461 . 0.950 no
C46 . H462 . 0.950 no
C51 . C52 . 1.542(7) yes
C51 . C56 . 1.533(7) yes
C51 . H511 . 0.950 no
C52 . C53 . 1.528(7) yes
C52 . H521 . 0.950 no
C52 . H522 . 0.950 no
C53 . C54 . 1.513(9) yes
C53 . H531 . 0.950 no
C53 . H532 . 0.950 no
C54 . C55 . 1.518(8) yes
C54 . H541 . 0.950 no
C54 . H542 . 0.950 no
C55 . C56 . 1.536(8) yes
C55 . H551 . 0.950 no
C55 . H552 . 0.950 no
C56 . H561 . 0.950 no
C56 . H562 . 0.950 no
C61 . C62 . 1.530(7) yes
C61 . C66 . 1.542(7) yes
C61 . H611 . 0.950 no
C62 . C63 . 1.533(7) yes
C62 . H621 . 0.950 no
C62 . H622 . 0.950 no
C63 . C64 . 1.512(8) yes
C63 . H631 . 0.950 no
C63 . H632 . 0.950 no
C64 . C65 . 1.517(8) yes
C64 . H641 . 0.950 no
C64 . H642 . 0.950 no
C65 . C66 . 1.520(7) yes
C65 . H651 . 0.950 no
C65 . H652 . 0.950 no
C66 . H661 . 0.950 no
C66 . H662 . 0.950 no
C71 . C72 . 1.395(8) yes
C71 . C76 . 1.388(8) yes
C72 . C73 . 1.394(8) yes
C72 . H721 . 0.950 no
C73 . C74 . 1.374(9) yes
C73 . H731 . 0.950 no
C74 . C75 . 1.374(9) yes
C74 . H741 . 0.950 no
C75 . C76 . 1.390(8) yes
C75 . H751 . 0.950 no
C76 . H761 . 0.950 no
C81 . C82 . 1.390(8) yes
C81 . C86 . 1.395(8) yes
C82 . C83 . 1.386(8) yes
C82 . H821 . 0.950 no
C83 . C84 . 1.341(11) yes
C83 . H831 . 0.950 no
C84 . C85 . 1.384(12) yes
C84 . H841 . 0.950 no
C85 . C86 . 1.391(10) yes
C85 . H851 . 0.950 no
C86 . H861 . 0.950 no
C91 . C92 . 1.409(8) yes
C91 . C96 . 1.395(7) yes
C92 . C93 . 1.382(8) yes
C92 . H921 . 0.950 no
C93 . C94 . 1.373(9) yes
C93 . H931 . 0.950 no
C94 . C95 . 1.362(10) yes
C94 . H941 . 0.950 no
C95 . C96 . 1.413(9) yes
C95 . H951 . 0.950 no
C96 . H961 . 0.950 no
C97 . Cl2 . 1.772(7) yes
C97 . Cl3 . 1.735(7) yes
C97 . Cl4 . 1.755(7) yes
C97 . H971 . 0.950 no
C98 . Cl5 . 1.761(7) yes
C98 . Cl6 . 1.742(7) yes
C98 . Cl7 . 1.729(7) yes
C98 . H981 . 0.950 no
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
P1 . Ru1 . P2 . 159.02(5) yes
P1 . Ru1 . P3 . 90.94(5) yes
P2 . Ru1 . P3 . 98.60(5) yes
P1 . Ru1 . C1 . 79.82(13) yes
P2 . Ru1 . C1 . 79.82(13) yes
P3 . Ru1 . C1 . 103.24(13) yes
P1 . Ru1 . C70 . 101.95(16) yes
P2 . Ru1 . C70 . 96.33(16) yes
P3 . Ru1 . C70 . 92.26(17) yes
C1 . Ru1 . C70 . 164.4(2) yes
P1 . Ru1 . Cl1 . 89.72(4) yes
P2 . Ru1 . Cl1 . 82.55(4) yes
P3 . Ru1 . Cl1 . 174.55(5) yes
C1 . Ru1 . Cl1 . 82.20(13) yes
C70 . Ru1 . Cl1 . 82.31(16) yes
C1 . N1 . C2 . 123.9(4) yes
C1 . N1 . C21 . 118.6(4) yes
C2 . N1 . C21 . 117.5(4) yes
C1 . N2 . C10 . 124.5(4) yes
C1 . N2 . C22 . 118.9(4) yes
C10 . N2 . C22 . 116.2(4) yes
Ru1 . P1 . C21 . 98.44(16) yes
Ru1 . P1 . C31 . 124.82(17) yes
C21 . P1 . C31 . 102.7(2) yes
Ru1 . P1 . C41 . 115.10(16) yes
C21 . P1 . C41 . 103.5(2) yes
C31 . P1 . C41 . 108.5(2) yes
Ru1 . P2 . C22 . 97.38(15) yes
Ru1 . P2 . C51 . 112.09(16) yes
C22 . P2 . C51 . 104.8(2) yes
Ru1 . P2 . C61 . 128.21(17) yes
C22 . P2 . C61 . 99.8(2) yes
C51 . P2 . C61 . 110.0(2) yes
Ru1 . P3 . C71 . 117.71(17) yes
Ru1 . P3 . C81 . 117.5(2) yes
C71 . P3 . C81 . 95.4(2) yes
Ru1 . P3 . C91 . 115.68(17) yes
C71 . P3 . C91 . 103.7(2) yes
C81 . P3 . C91 . 103.9(3) yes
Ru1 . C1 . N2 . 120.8(3) yes
Ru1 . C1 . N1 . 122.6(3) yes
N2 . C1 . N1 . 116.3(4) yes
N1 . C2 . C3 . 122.5(4) yes
N1 . C2 . C11 . 117.0(4) yes
C3 . C2 . C11 . 120.5(4) yes
C2 . C3 . C4 . 119.1(5) yes
C2 . C3 . H31 . 120.4 no
C4 . C3 . H31 . 120.4 no
C3 . C4 . C5 . 121.4(5) yes
C3 . C4 . H41 . 119.3 no
C5 . C4 . H41 . 119.3 no
C4 . C5 . C6 . 120.5(5) yes
C4 . C5 . H51 . 119.8 no
C6 . C5 . H51 . 119.8 no
C5 . C6 . C7 . 123.1(5) yes
C5 . C6 . C11 . 118.3(5) yes
C7 . C6 . C11 . 118.6(5) yes
C6 . C7 . C8 . 120.6(5) yes
C6 . C7 . H71 . 119.7 no
C8 . C7 . H71 . 119.7 no
C7 . C8 . C9 . 121.1(5) yes
C7 . C8 . H81 . 119.4 no
C9 . C8 . H81 . 119.4 no
C8 . C9 . C10 . 119.9(5) yes
C8 . C9 . H91 . 120.0 no
C10 . C9 . H91 . 120.0 no
N2 . C10 . C9 . 123.5(4) yes
N2 . C10 . C11 . 116.5(4) yes
C9 . C10 . C11 . 120.0(4) yes
C6 . C11 . C10 . 119.7(4) yes
C6 . C11 . C2 . 120.1(4) yes
C10 . C11 . C2 . 120.3(4) yes
P1 . C21 . N1 . 111.4(3) yes
P1 . C21 . H211 . 109.0 no
N1 . C21 . H211 . 109.0 no
P1 . C21 . H212 . 109.0 no
N1 . C21 . H212 . 109.0 no
H211 . C21 . H212 . 109.5 no
N2 . C22 . P2 . 109.6(3) yes
N2 . C22 . H221 . 109.4 no
P2 . C22 . H221 . 109.4 no
N2 . C22 . H222 . 109.4 no
P2 . C22 . H222 . 109.4 no
H221 . C22 . H222 . 109.5 no
P1 . C31 . C32 . 117.1(4) yes
P1 . C31 . C36 . 112.9(4) yes
C32 . C31 . C36 . 108.7(4) yes
P1 . C31 . H311 . 105.8 no
C32 . C31 . H311 . 105.8 no
C36 . C31 . H311 . 105.8 no
C31 . C32 . C33 . 110.0(5) yes
C31 . C32 . H321 . 109.4 no
C33 . C32 . H321 . 109.4 no
C31 . C32 . H322 . 109.3 no
C33 . C32 . H322 . 109.3 no
H321 . C32 . H322 . 109.5 no
C32 . C33 . C34 . 112.0(6) yes
C32 . C33 . H331 . 108.8 no
C34 . C33 . H331 . 108.8 no
C32 . C33 . H332 . 108.9 no
C34 . C33 . H332 . 108.9 no
H331 . C33 . H332 . 109.5 no
C33 . C34 . C35 . 111.1(5) yes
C33 . C34 . H341 . 109.1 no
C35 . C34 . H341 . 109.1 no
C33 . C34 . H342 . 109.0 no
C35 . C34 . H342 . 109.0 no
H341 . C34 . H342 . 109.5 no
C34 . C35 . C36 . 111.1(6) yes
C34 . C35 . H351 . 109.0 no
C36 . C35 . H351 . 109.0 no
C34 . C35 . H352 . 109.1 no
C36 . C35 . H352 . 109.1 no
H351 . C35 . H352 . 109.5 no
C31 . C36 . C35 . 110.2(5) yes
C31 . C36 . H361 . 109.3 no
C35 . C36 . H361 . 109.3 no
C31 . C36 . H362 . 109.3 no
C35 . C36 . H362 . 109.2 no
H361 . C36 . H362 . 109.5 no
P1 . C41 . C42 . 117.4(3) yes
P1 . C41 . C46 . 113.0(3) yes
C42 . C41 . C46 . 109.5(4) yes
P1 . C41 . H411 . 105.2 no
C42 . C41 . H411 . 105.2 no
C46 . C41 . H411 . 105.2 no
C41 . C42 . C43 . 110.0(4) yes
C41 . C42 . H421 . 109.3 no
C43 . C42 . H421 . 109.3 no
C41 . C42 . H422 . 109.4 no
C43 . C42 . H422 . 109.4 no
H421 . C42 . H422 . 109.5 no
C42 . C43 . C44 . 111.5(5) yes
C42 . C43 . H431 . 109.0 no
C44 . C43 . H431 . 109.0 no
C42 . C43 . H432 . 109.0 no
C44 . C43 . H432 . 109.0 no
H431 . C43 . H432 . 109.5 no
C43 . C44 . C45 . 111.2(5) yes
C43 . C44 . H441 . 109.0 no
C45 . C44 . H441 . 109.0 no
C43 . C44 . H442 . 109.0 no
C45 . C44 . H442 . 109.1 no
H441 . C44 . H442 . 109.5 no
C44 . C45 . C46 . 111.0(5) yes
C44 . C45 . H451 . 109.1 no
C46 . C45 . H451 . 109.1 no
C44 . C45 . H452 . 109.1 no
C46 . C45 . H452 . 109.1 no
H451 . C45 . H452 . 109.5 no
C41 . C46 . C45 . 110.1(4) yes
C41 . C46 . H461 . 109.3 no
C45 . C46 . H461 . 109.3 no
C41 . C46 . H462 . 109.3 no
C45 . C46 . H462 . 109.3 no
H461 . C46 . H462 . 109.5 no
P2 . C51 . C52 . 119.6(4) yes
P2 . C51 . C56 . 112.8(3) yes
C52 . C51 . C56 . 110.6(4) yes
P2 . C51 . H511 . 104.0 no
C52 . C51 . H511 . 104.0 no
C56 . C51 . H511 . 104.0 no
C51 . C52 . C53 . 109.1(4) yes
C51 . C52 . H521 . 109.6 no
C53 . C52 . H521 . 109.6 no
C51 . C52 . H522 . 109.5 no
C53 . C52 . H522 . 109.5 no
H521 . C52 . H522 . 109.5 no
C52 . C53 . C54 . 112.7(5) yes
C52 . C53 . H531 . 108.7 no
C54 . C53 . H531 . 108.6 no
C52 . C53 . H532 . 108.7 no
C54 . C53 . H532 . 108.7 no
H531 . C53 . H532 . 109.5 no
C53 . C54 . C55 . 111.4(5) yes
C53 . C54 . H541 . 109.0 no
C55 . C54 . H541 . 109.0 no
C53 . C54 . H542 . 109.0 no
C55 . C54 . H542 . 109.0 no
H541 . C54 . H542 . 109.5 no
C54 . C55 . C56 . 110.7(5) yes
C54 . C55 . H551 . 109.2 no
C56 . C55 . H551 . 109.2 no
C54 . C55 . H552 . 109.1 no
C56 . C55 . H552 . 109.2 no
H551 . C55 . H552 . 109.5 no
C55 . C56 . C51 . 109.7(5) yes
C55 . C56 . H561 . 109.4 no
C51 . C56 . H561 . 109.4 no
C55 . C56 . H562 . 109.4 no
C51 . C56 . H562 . 109.4 no
H561 . C56 . H562 . 109.5 no
P2 . C61 . C62 . 113.6(4) yes
P2 . C61 . C66 . 111.1(4) yes
C62 . C61 . C66 . 110.5(4) yes
P2 . C61 . H611 . 107.1 no
C62 . C61 . H611 . 107.1 no
C66 . C61 . H611 . 107.1 no
C61 . C62 . C63 . 110.8(5) yes
C61 . C62 . H621 . 109.1 no
C63 . C62 . H621 . 109.1 no
C61 . C62 . H622 . 109.1 no
C63 . C62 . H622 . 109.2 no
H621 . C62 . H622 . 109.5 no
C62 . C63 . C64 . 111.7(5) yes
C62 . C63 . H631 . 109.0 no
C64 . C63 . H631 . 109.0 no
C62 . C63 . H632 . 108.9 no
C64 . C63 . H632 . 108.9 no
H631 . C63 . H632 . 109.5 no
C63 . C64 . C65 . 109.0(5) yes
C63 . C64 . H641 . 109.6 no
C65 . C64 . H641 . 109.6 no
C63 . C64 . H642 . 109.6 no
C65 . C64 . H642 . 109.6 no
H641 . C64 . H642 . 109.5 no
C64 . C65 . C66 . 111.4(5) yes
C64 . C65 . H651 . 109.0 no
C66 . C65 . H651 . 109.0 no
C64 . C65 . H652 . 109.0 no
C66 . C65 . H652 . 109.0 no
H651 . C65 . H652 . 109.5 no
C61 . C66 . C65 . 112.6(4) yes
C61 . C66 . H661 . 108.7 no
C65 . C66 . H661 . 108.7 no
C61 . C66 . H662 . 108.7 no
C65 . C66 . H662 . 108.7 no
H661 . C66 . H662 . 109.5 no
Ru1 . C70 . O1 . 170.6(5) yes
P3 . C71 . C72 . 116.4(4) yes
P3 . C71 . C76 . 124.0(4) yes
C72 . C71 . C76 . 119.5(5) yes
C71 . C72 . C73 . 120.6(6) yes
C71 . C72 . H721 . 119.7 no
C73 . C72 . H721 . 119.7 no
C72 . C73 . C74 . 119.4(6) yes
C72 . C73 . H731 . 120.3 no
C74 . C73 . H731 . 120.3 no
C73 . C74 . C75 . 120.2(6) yes
C73 . C74 . H741 . 119.9 no
C75 . C74 . H741 . 119.9 no
C74 . C75 . C76 . 121.3(6) yes
C74 . C75 . H751 . 119.3 no
C76 . C75 . H751 . 119.3 no
C75 . C76 . C71 . 119.0(6) yes
C75 . C76 . H761 . 120.5 no
C71 . C76 . H761 . 120.5 no
P3 . C81 . C82 . 123.8(4) yes
P3 . C81 . C86 . 118.8(5) yes
C82 . C81 . C86 . 117.2(6) yes
C81 . C82 . C83 . 121.0(7) yes
C81 . C82 . H821 . 119.5 no
C83 . C82 . H821 . 119.5 no
C82 . C83 . C84 . 121.2(8) yes
C82 . C83 . H831 . 119.4 no
C84 . C83 . H831 . 119.4 no
C83 . C84 . C85 . 119.7(7) yes
C83 . C84 . H841 . 120.1 no
C85 . C84 . H841 . 120.1 no
C84 . C85 . C86 . 119.9(7) yes
C84 . C85 . H851 . 120.0 no
C86 . C85 . H851 . 120.0 no
C81 . C86 . C85 . 120.9(7) yes
C81 . C86 . H861 . 119.6 no
C85 . C86 . H861 . 119.6 no
P3 . C91 . C92 . 118.2(4) yes
P3 . C91 . C96 . 123.1(4) yes
C92 . C91 . C96 . 118.6(5) yes
C91 . C92 . C93 . 120.6(5) yes
C91 . C92 . H921 . 119.7 no
C93 . C92 . H921 . 119.7 no
C92 . C93 . C94 . 120.3(6) yes
C92 . C93 . H931 . 119.9 no
C94 . C93 . H931 . 119.9 no
C93 . C94 . C95 . 120.4(6) yes
C93 . C94 . H941 . 119.8 no
C95 . C94 . H941 . 119.8 no
C94 . C95 . C96 . 120.7(6) yes
C94 . C95 . H951 . 119.6 no
C96 . C95 . H951 . 119.6 no
C95 . C96 . C91 . 119.3(6) yes
C95 . C96 . H961 . 120.3 no
C91 . C96 . H961 . 120.3 no
Cl2 . C97 . Cl3 . 110.0(4) yes
Cl2 . C97 . Cl4 . 108.2(4) yes
Cl3 . C97 . Cl4 . 109.3(4) yes
Cl2 . C97 . H971 . 109.8 no
Cl3 . C97 . H971 . 109.8 no
Cl4 . C97 . H971 . 109.8 no
Cl5 . C98 . Cl6 . 109.8(4) yes
Cl5 . C98 . Cl7 . 109.3(4) yes
Cl6 . C98 . Cl7 . 110.0(4) yes
Cl5 . C98 . H981 . 109.2 no
Cl6 . C98 . H981 . 109.2 no
Cl7 . C98 . H981 . 109.2 no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_site_symmetry_D
_geom_hbond_atom_site_label_H
_geom_hbond_site_symmetry_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
C21 . H211 . C92 . 127.49(16) 0.950 2.598 3.265(8) yes
C61 . H611 . C72 . 147.51(17) 0.950 2.566 3.406(8) yes
C82 . H821 . O1 . 127.28(18) 0.950 2.596 3.261(8) yes
C82 . H821 . C70 . 127.0(2) 0.950 2.380 3.048(8) yes
C93 . H931 . O1 1_565 128.48(18) 0.950 2.566 3.243(8) yes


_iucr_refine_instruction_details_constraints 
;
#
# Punched on 06/09/11 at 17:45:07
#
#LIST     12                                                                    
BLOCK SCALE X'S, U'S 
RIDE C   (   3,X'S) H   (  31,X'S) 
RIDE C   (   4,X'S) H   (  41,X'S) 
RIDE C   (   5,X'S) H   (  51,X'S) 
RIDE C   (   7,X'S) H   (  71,X'S) 
RIDE C   (   8,X'S) H   (  81,X'S) 
RIDE C   (   9,X'S) H   (  91,X'S) 
RIDE C   (  21,X'S) H   ( 211,X'S) H   ( 212,X'S) 
RIDE C   (  22,X'S) H   ( 221,X'S) H   ( 222,X'S) 
RIDE C   (  31,X'S) H   ( 311,X'S) 
RIDE C   (  32,X'S) H   ( 321,X'S) H   ( 322,X'S) 
RIDE C   (  33,X'S) H   ( 331,X'S) H   ( 332,X'S) 
RIDE C   (  34,X'S) H   ( 341,X'S) H   ( 342,X'S) 
RIDE C   (  35,X'S) H   ( 351,X'S) H   ( 352,X'S) 
RIDE C   (  36,X'S) H   ( 362,X'S) H   ( 361,X'S) 
RIDE C   (  41,X'S) H   ( 411,X'S) 
RIDE C   (  42,X'S) H   ( 421,X'S) H   ( 422,X'S) 
RIDE C   (  43,X'S) H   ( 431,X'S) H   ( 432,X'S) 
RIDE C   (  44,X'S) H   ( 441,X'S) H   ( 442,X'S) 
RIDE C   (  45,X'S) H   ( 452,X'S) H   ( 451,X'S) 
RIDE C   (  46,X'S) H   ( 462,X'S) H   ( 461,X'S) 
RIDE C   (  51,X'S) H   ( 511,X'S) 
RIDE C   (  52,X'S) H   ( 521,X'S) H   ( 522,X'S) 
RIDE C   (  53,X'S) H   ( 531,X'S) H   ( 532,X'S) 
RIDE C   (  54,X'S) H   ( 542,X'S) H   ( 541,X'S) 
RIDE C   (  55,X'S) H   ( 552,X'S) H   ( 551,X'S) 
RIDE C   (  56,X'S) H   ( 562,X'S) H   ( 561,X'S) 
RIDE C   (  61,X'S) H   ( 611,X'S) 
RIDE C   (  62,X'S) H   ( 621,X'S) H   ( 622,X'S) 
RIDE C   (  63,X'S) H   ( 632,X'S) H   ( 631,X'S) 
RIDE C   (  64,X'S) H   ( 642,X'S) H   ( 641,X'S) 
RIDE C   (  65,X'S) H   ( 652,X'S) H   ( 651,X'S) 
RIDE C   (  66,X'S) H   ( 662,X'S) H   ( 661,X'S) 
RIDE C   (  72,X'S) H   ( 721,X'S) 
RIDE C   (  73,X'S) H   ( 731,X'S) 
RIDE C   (  74,X'S) H   ( 741,X'S) 
RIDE C   (  75,X'S) H   ( 751,X'S) 
RIDE C   (  76,X'S) H   ( 761,X'S) 
RIDE C   (  82,X'S) H   ( 821,X'S) 
RIDE C   (  83,X'S) H   ( 831,X'S) 
RIDE C   (  84,X'S) H   ( 841,X'S) 
RIDE C   (  85,X'S) H   ( 851,X'S) 
RIDE C   (  86,X'S) H   ( 861,X'S) 
RIDE C   (  92,X'S) H   ( 921,X'S) 
RIDE C   (  93,X'S) H   ( 931,X'S) 
RIDE C   (  94,X'S) H   ( 941,X'S) 
RIDE C   (  95,X'S) H   ( 951,X'S) 
RIDE C   (  96,X'S) H   ( 961,X'S) 
RIDE C   (  97,X'S) H   ( 971,X'S) 
RIDE C   (  98,X'S) H   ( 981,X'S) 
END                                                                             
;


_iucr_refine_instruction_details_restraints 
;
#
# Punched on 06/09/11 at 17:45:07
#
#LIST     16                                                                    
NO 
REM   HREST   START (DO NOT REMOVE THIS LINE) 
REM   HREST   END (DO NOT REMOVE THIS LINE) 
END                                                                             
;



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

data_1
_database_code_depnum_ccdc_archive 'CCDC 996764'
_audit_update_record             
;
2014-04-11 deposited with the CCDC.
2015-10-14 downloaded from the CCDC.
;

_exptl_special_details           
; 
 The crystal was 
placed in the cold stream of an Oxford 
Cryosystems open-flow nitrogen cryostat (Cosier & 
Glazer, 1986) with a nominal stability of 0.1K. 
 
Cosier, J. & Glazer, A.M., 1986. J. Appl. Cryst. 105-107. 
;
_refine_special_details          
; 
? 
;

# End of 'script/refcif.dat' 
#end of refcif 
_cell_length_a                   12.3266(3)
_cell_length_b                   13.0965(4)
_cell_length_c                   13.1070(2)
_cell_angle_alpha                101.8398(15)
_cell_angle_beta                 101.5746(15)
_cell_angle_gamma                95.3264(12)
_cell_volume                     2008.89(9)

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   'P -1 '
_symmetry_space_group_name_Hall  ?
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Cl 0.1484 0.1585 11.4604 0.0104 7.1964 1.1662 6.2556 18.5194 1.6455 47.7784
-9.5574 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
P 0.1023 0.0942 6.4345 1.9067 4.1791 27.1570 1.7800 0.5260 1.4908 68.1645
1.1149 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Ru -1.2594 0.8363 19.2674 0.8085 12.9182 8.4347 4.8634 24.7997 1.5676 94.2928
5.3787 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            2

# Given Formula = C39 H56 Cl4 N2 O1 P2 Ru1 
# Dc =      1.44 Fooo =    824.00 Mu =      7.69 M =    873.71
# Found Formula = C38 H54 Cl2 N2 O1 P2 Ru1 
# Dc =      1.30 FOOO =    824.00 Mu =      6.33 M =    788.78

_chemical_formula_sum            'C38 H54 Cl2 N2 O1 P2 Ru1'
_chemical_formula_moiety         'C38 H54 Cl2 N2 O1 P2 Ru1'
_chemical_compound_source        local
_chemical_formula_weight         788.78


_cell_measurement_reflns_used    26240
_cell_measurement_theta_min      2.55
_cell_measurement_theta_max      27
_cell_measurement_temperature    200

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_min          0.120
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_max          0.210

_exptl_crystal_density_diffrn    1.304
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             824
_exptl_absorpt_coefficient_mu    0.633
# Absorption correction 

_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.831
_exptl_absorpt_correction_T_max  0.912
_exptl_absorpt_process_details   
;
multi-scan from symmetry-related measurements 
 Sortav (Blessing 1995)
;
# For a Kappa CCD, set Tmin to 1.0 and 
# Tmax to the ratio of max:min frame scales in scale_all.log 
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_method       ω

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'COLLECT (Nonius, 2001).'
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'ORTEP-3 for Windows v. 2.01'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        ?

_diffrn_ambient_temperature      200
_diffrn_reflns_number            9180
_reflns_number_total             9180
_diffrn_reflns_av_R_equivalents  0.070
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 9180 
# Theoretical number of reflections is about 18448 


_diffrn_reflns_theta_min         2.609
_diffrn_reflns_theta_max         27.493
_diffrn_measured_fraction_theta_max 0.998

_diffrn_reflns_theta_full        27.493
_diffrn_measured_fraction_theta_full 0.998


_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       17
_reflns_limit_h_min              -16
_reflns_limit_h_max              15
_reflns_limit_k_min              -17
_reflns_limit_k_max              16
_reflns_limit_l_min              0
_reflns_limit_l_max              17

_oxford_diffrn_Wilson_B_factor   1.93
_oxford_diffrn_Wilson_scale      32.16

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

_refine_diff_density_min         -1.35
_refine_diff_density_max         1.11


# The current dictionary definitions do not cover the 
# situation where the reflections used for refinement were 
# selected by a user-defined sigma threshold 

# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.500 308 47 ' '
_platon_squeeze_details          
;
;


# The values actually used during refinement 
_oxford_reflns_threshold_expression_ref I>-10.0\s(I)
_refine_ls_number_reflns         9180
_refine_ls_number_restraints     0
_refine_ls_number_parameters     415
_oxford_refine_ls_R_factor_ref   0.0682
_refine_ls_wR_factor_ref         0.1178
_refine_ls_goodness_of_fit_ref   0.9732
_refine_ls_shift/su_max          0.0023953
_refine_ls_shift/su_mean         0.0002982


# The values computed from all data 
_oxford_reflns_number_all        9180
_refine_ls_R_factor_all          0.0682
_refine_ls_wR_factor_all         0.1178

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                6886
_refine_ls_R_factor_gt           0.0431
_refine_ls_wR_factor_gt          0.1073

# choose from: rm (reference molecule of known chirality), 
# ad (anomolous dispersion - Flack), rmad (rm and ad), 
# syn (from synthesis), unk (unknown) or . (not applicable). 
_chemical_absolute_configuration .


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr # none, undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.06P)² + 2.44P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atoms attached to an atom.

# ..._refinement_flags_... 
# . no refinement constraints           S special position constraint on site
# G rigid group refinement of site      R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond)  P partial occupancy constraint


loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
Ru1 Ru 0.27537(2) 0.29218(2) 0.250567(19) 0.0203 1.0000 Uani . . . . . .
N1 N 0.4712(2) 0.4507(2) 0.2508(2) 0.0202 1.0000 Uani . . . . . .
N2 N 0.3120(2) 0.4584(2) 0.1263(2) 0.0208 1.0000 Uani . . . . . .
O1 O 0.1500(3) 0.1114(3) 0.3125(3) 0.0632 1.0000 Uani . . . . . .
P1 P 0.45708(7) 0.27191(6) 0.32852(6) 0.0206 1.0000 Uani . . . . . .
P2 P 0.12221(7) 0.34656(7) 0.15144(6) 0.0225 1.0000 Uani . . . . . .
C1 C 0.3616(3) 0.4139(2) 0.2051(2) 0.0197 1.0000 Uani . . . . . .
C2 C 0.5338(3) 0.5352(2) 0.2246(2) 0.0211 1.0000 Uani . . . . . .
C3 C 0.6405(3) 0.5782(2) 0.2802(3) 0.0256 1.0000 Uani . . . . . .
C4 C 0.6990(3) 0.6567(3) 0.2448(3) 0.0296 1.0000 Uani . . . . . .
C5 C 0.6517(3) 0.6923(3) 0.1576(3) 0.0286 1.0000 Uani . . . . . .
C6 C 0.5405(3) 0.6519(2) 0.1011(3) 0.0244 1.0000 Uani . . . . . .
C7 C 0.4863(3) 0.6871(3) 0.0117(3) 0.0289 1.0000 Uani . . . . . .
C8 C 0.3792(3) 0.6442(3) -0.0407(3) 0.0303 1.0000 Uani . . . . . .
C9 C 0.3188(3) 0.5669(3) -0.0058(3) 0.0267 1.0000 Uani . . . . . .
C10 C 0.3693(3) 0.5328(2) 0.0832(2) 0.0211 1.0000 Uani . . . . . .
C11 C 0.4808(3) 0.5733(2) 0.1365(2) 0.0222 1.0000 Uani . . . . . .
C21 C 0.5302(3) 0.4034(2) 0.3349(2) 0.0244 1.0000 Uani . . . . . .
C22 C 0.1937(3) 0.4212(3) 0.0730(3) 0.0251 1.0000 Uani . . . . . .
C31 C 0.4969(3) 0.2627(3) 0.4700(2) 0.0246 1.0000 Uani . . . . . .
C32 C 0.6216(3) 0.2731(3) 0.5163(3) 0.0349 1.0000 Uani . . . . . .
C33 C 0.6459(3) 0.2736(3) 0.6355(3) 0.0439 1.0000 Uani . . . . . .
C34 C 0.5839(3) 0.1749(3) 0.6549(3) 0.0431 1.0000 Uani . . . . . .
C35 C 0.4603(3) 0.1650(3) 0.6102(3) 0.0392 1.0000 Uani . . . . . .
C36 C 0.4334(3) 0.1658(3) 0.4915(3) 0.0347 1.0000 Uani . . . . . .
C41 C 0.5228(3) 0.1780(2) 0.2433(2) 0.0233 1.0000 Uani . . . . . .
C42 C 0.6501(3) 0.1862(3) 0.2609(3) 0.0319 1.0000 Uani . . . . . .
C43 C 0.6810(3) 0.1105(3) 0.1690(3) 0.0376 1.0000 Uani . . . . . .
C44 C 0.6287(3) -0.0027(3) 0.1571(3) 0.0411 1.0000 Uani . . . . . .
C45 C 0.5036(3) -0.0115(3) 0.1452(3) 0.0382 1.0000 Uani . . . . . .
C46 C 0.4726(3) 0.0640(3) 0.2361(3) 0.0309 1.0000 Uani . . . . . .
C51 C 0.0354(3) 0.4392(3) 0.2115(3) 0.0285 1.0000 Uani . . . . . .
C52 C 0.0995(3) 0.5479(3) 0.2675(3) 0.0335 1.0000 Uani . . . . . .
C53 C 0.0217(4) 0.6219(3) 0.3106(3) 0.0423 1.0000 Uani . . . . . .
C54 C -0.0383(4) 0.5757(3) 0.3856(3) 0.0440 1.0000 Uani . . . . . .
C55 C -0.1011(3) 0.4663(3) 0.3315(3) 0.0413 1.0000 Uani . . . . . .
C56 C -0.0225(3) 0.3924(3) 0.2895(3) 0.0364 1.0000 Uani . . . . . .
C61 C 0.0231(3) 0.2514(3) 0.0395(3) 0.0249 1.0000 Uani . . . . . .
C62 C -0.0586(3) 0.3021(3) -0.0325(3) 0.0443 1.0000 Uani . . . . . .
C63 C -0.1266(4) 0.2200(3) -0.1300(4) 0.0564 1.0000 Uani . . . . . .
C64 C -0.1886(3) 0.1312(3) -0.0970(4) 0.0494 1.0000 Uani . . . . . .
C65 C -0.1090(4) 0.0822(3) -0.0239(3) 0.0506 1.0000 Uani . . . . . .
C66 C -0.0410(4) 0.1643(3) 0.0742(3) 0.0450 1.0000 Uani . . . . . .
C70 C 0.1968(3) 0.1795(3) 0.2899(3) 0.0323 1.0000 Uani . . . . . .
Cl1 Cl 0.27979(7) 0.41090(7) 0.42149(6) 0.0319 1.0000 Uani . . . . . .
Cl2 Cl 0.28053(6) 0.18155(6) 0.07912(6) 0.0261 1.0000 Uani . . . . . .
H31 H 0.6744 0.5553 0.3418 0.0308 1.0000 Uiso R . . . . .
H41 H 0.7733 0.6855 0.2825 0.0357 1.0000 Uiso R . . . . .
H51 H 0.6936 0.7445 0.1348 0.0344 1.0000 Uiso R . . . . .
H71 H 0.5244 0.7408 -0.0121 0.0348 1.0000 Uiso R . . . . .
H81 H 0.3449 0.6671 -0.1020 0.0364 1.0000 Uiso R . . . . .
H91 H 0.2442 0.5383 -0.0428 0.0321 1.0000 Uiso R . . . . .
H211 H 0.5337 0.4479 0.4029 0.0294 1.0000 Uiso R . . . . .
H212 H 0.6039 0.3968 0.3255 0.0294 1.0000 Uiso R . . . . .
H221 H 0.1569 0.4804 0.0641 0.0302 1.0000 Uiso R . . . . .
H222 H 0.1900 0.3769 0.0048 0.0302 1.0000 Uiso R . . . . .
H311 H 0.4724 0.3217 0.5098 0.0296 1.0000 Uiso R . . . . .
H321 H 0.6570 0.3371 0.5071 0.0419 1.0000 Uiso R . . . . .
H322 H 0.6506 0.2154 0.4794 0.0419 1.0000 Uiso R . . . . .
H331 H 0.7241 0.2754 0.6608 0.0526 1.0000 Uiso R . . . . .
H332 H 0.6223 0.3343 0.6732 0.0526 1.0000 Uiso R . . . . .
H341 H 0.5970 0.1792 0.7297 0.0517 1.0000 Uiso R . . . . .
H342 H 0.6114 0.1145 0.6212 0.0517 1.0000 Uiso R . . . . .
H351 H 0.4320 0.2224 0.6484 0.0470 1.0000 Uiso R . . . . .
H352 H 0.4253 0.1007 0.6191 0.0470 1.0000 Uiso R . . . . .
H361 H 0.4539 0.1040 0.4523 0.0417 1.0000 Uiso R . . . . .
H362 H 0.3554 0.1664 0.4686 0.0417 1.0000 Uiso R . . . . .
H411 H 0.4985 0.1888 0.1733 0.0280 1.0000 Uiso R . . . . .
H421 H 0.6804 0.2563 0.2634 0.0383 1.0000 Uiso R . . . . .
H422 H 0.6798 0.1684 0.3266 0.0383 1.0000 Uiso R . . . . .
H431 H 0.7600 0.1136 0.1827 0.0453 1.0000 Uiso R . . . . .
H432 H 0.6552 0.1317 0.1043 0.0453 1.0000 Uiso R . . . . .
H441 H 0.6606 -0.0264 0.2187 0.0491 1.0000 Uiso R . . . . .
H442 H 0.6443 -0.0458 0.0955 0.0491 1.0000 Uiso R . . . . .
H451 H 0.4754 -0.0816 0.1451 0.0458 1.0000 Uiso R . . . . .
H452 H 0.4708 0.0045 0.0793 0.0458 1.0000 Uiso R . . . . .
H461 H 0.5007 0.0451 0.3016 0.0371 1.0000 Uiso R . . . . .
H462 H 0.3935 0.0594 0.2237 0.0371 1.0000 Uiso R . . . . .
H511 H -0.0218 0.4482 0.1550 0.0342 1.0000 Uiso R . . . . .
H521 H 0.1322 0.5766 0.2180 0.0402 1.0000 Uiso R . . . . .
H522 H 0.1566 0.5414 0.3254 0.0402 1.0000 Uiso R . . . . .
H531 H 0.0646 0.6877 0.3486 0.0508 1.0000 Uiso R . . . . .
H532 H -0.0323 0.6323 0.2522 0.0508 1.0000 Uiso R . . . . .
H541 H -0.0900 0.6206 0.4066 0.0528 1.0000 Uiso R . . . . .
H542 H 0.0154 0.5714 0.4471 0.0528 1.0000 Uiso R . . . . .
H551 H -0.1331 0.4383 0.3819 0.0496 1.0000 Uiso R . . . . .
H552 H -0.1587 0.4713 0.2734 0.0496 1.0000 Uiso R . . . . .
H561 H 0.0328 0.3840 0.3479 0.0436 1.0000 Uiso R . . . . .
H562 H -0.0644 0.3258 0.2530 0.0436 1.0000 Uiso R . . . . .
H611 H 0.0676 0.2173 -0.0047 0.0300 1.0000 Uiso R . . . . .
H621 H -0.0176 0.3545 -0.0558 0.0531 1.0000 Uiso R . . . . .
H622 H -0.1082 0.3339 0.0072 0.0531 1.0000 Uiso R . . . . .
H631 H -0.1792 0.2529 -0.1710 0.0679 1.0000 Uiso R . . . . .
H632 H -0.0774 0.1917 -0.1722 0.0679 1.0000 Uiso R . . . . .
H641 H -0.2428 0.1583 -0.0605 0.0593 1.0000 Uiso R . . . . .
H642 H -0.2250 0.0788 -0.1591 0.0593 1.0000 Uiso R . . . . .
H651 H -0.1508 0.0304 -0.0006 0.0607 1.0000 Uiso R . . . . .
H652 H -0.0590 0.0498 -0.0626 0.0607 1.0000 Uiso R . . . . .
H661 H -0.0902 0.1941 0.1155 0.0539 1.0000 Uiso R . . . . .
H662 H 0.0105 0.1312 0.1162 0.0539 1.0000 Uiso R . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.20021(11)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ru1 . P1 . 2.3311(8) yes
Ru1 . P2 . 2.3249(8) yes
Ru1 . C1 . 2.087(3) yes
Ru1 . C70 . 1.905(3) yes
Ru1 . Cl1 . 2.4383(8) yes
Ru1 . Cl2 . 2.4272(8) yes
N1 . C1 . 1.361(4) yes
N1 . C2 . 1.429(4) yes
N1 . C21 . 1.472(4) yes
N2 . C1 . 1.356(4) yes
N2 . C10 . 1.423(4) yes
N2 . C22 . 1.473(4) yes
O1 . C70 . 1.140(4) yes
P1 . C21 . 1.846(3) yes
P1 . C31 . 1.852(3) yes
P1 . C41 . 1.845(3) yes
P2 . C22 . 1.846(3) yes
P2 . C51 . 1.850(3) yes
P2 . C61 . 1.857(3) yes
C2 . C3 . 1.374(4) yes
C2 . C11 . 1.415(4) yes
C3 . C4 . 1.409(4) yes
C3 . H31 . 0.950 no
C4 . C5 . 1.366(5) yes
C4 . H41 . 0.950 no
C5 . C6 . 1.416(5) yes
C5 . H51 . 0.950 no
C6 . C7 . 1.413(4) yes
C6 . C11 . 1.418(4) yes
C7 . C8 . 1.367(5) yes
C7 . H71 . 0.950 no
C8 . C9 . 1.405(5) yes
C8 . H81 . 0.950 no
C9 . C10 . 1.386(4) yes
C9 . H91 . 0.950 no
C10 . C11 . 1.409(4) yes
C21 . H211 . 0.950 no
C21 . H212 . 0.950 no
C22 . H221 . 0.950 no
C22 . H222 . 0.950 no
C31 . C32 . 1.517(5) yes
C31 . C36 . 1.534(4) yes
C31 . H311 . 0.950 no
C32 . C33 . 1.528(5) yes
C32 . H321 . 0.950 no
C32 . H322 . 0.950 no
C33 . C34 . 1.533(5) yes
C33 . H331 . 0.950 no
C33 . H332 . 0.950 no
C34 . C35 . 1.502(5) yes
C34 . H341 . 0.950 no
C34 . H342 . 0.950 no
C35 . C36 . 1.526(5) yes
C35 . H351 . 0.950 no
C35 . H352 . 0.950 no
C36 . H361 . 0.950 no
C36 . H362 . 0.950 no
C41 . C42 . 1.530(4) yes
C41 . C46 . 1.539(4) yes
C41 . H411 . 0.950 no
C42 . C43 . 1.531(5) yes
C42 . H421 . 0.950 no
C42 . H422 . 0.950 no
C43 . C44 . 1.525(5) yes
C43 . H431 . 0.950 no
C43 . H432 . 0.950 no
C44 . C45 . 1.510(5) yes
C44 . H441 . 0.950 no
C44 . H442 . 0.950 no
C45 . C46 . 1.520(5) yes
C45 . H451 . 0.950 no
C45 . H452 . 0.950 no
C46 . H461 . 0.950 no
C46 . H462 . 0.950 no
C51 . C52 . 1.522(5) yes
C51 . C56 . 1.549(5) yes
C51 . H511 . 0.950 no
C52 . C53 . 1.530(5) yes
C52 . H521 . 0.950 no
C52 . H522 . 0.950 no
C53 . C54 . 1.528(5) yes
C53 . H531 . 0.950 no
C53 . H532 . 0.950 no
C54 . C55 . 1.520(6) yes
C54 . H541 . 0.950 no
C54 . H542 . 0.950 no
C55 . C56 . 1.532(5) yes
C55 . H551 . 0.950 no
C55 . H552 . 0.950 no
C56 . H561 . 0.950 no
C56 . H562 . 0.950 no
C61 . C62 . 1.532(5) yes
C61 . C66 . 1.523(5) yes
C61 . H611 . 0.950 no
C62 . C63 . 1.527(5) yes
C62 . H621 . 0.950 no
C62 . H622 . 0.950 no
C63 . C64 . 1.516(6) yes
C63 . H631 . 0.950 no
C63 . H632 . 0.950 no
C64 . C65 . 1.511(6) yes
C64 . H641 . 0.950 no
C64 . H642 . 0.950 no
C65 . C66 . 1.531(5) yes
C65 . H651 . 0.950 no
C65 . H652 . 0.950 no
C66 . H661 . 0.950 no
C66 . H662 . 0.950 no
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
P1 . Ru1 . P2 . 163.22(3) yes
P1 . Ru1 . C1 . 81.41(8) yes
P2 . Ru1 . C1 . 82.00(8) yes
P1 . Ru1 . C70 . 98.61(10) yes
P2 . Ru1 . C70 . 97.94(10) yes
C1 . Ru1 . C70 . 179.02(14) yes
P1 . Ru1 . Cl1 . 85.42(3) yes
P2 . Ru1 . Cl1 . 96.96(3) yes
C1 . Ru1 . Cl1 . 89.73(8) yes
C70 . Ru1 . Cl1 . 91.25(11) yes
P1 . Ru1 . Cl2 . 92.92(3) yes
P2 . Ru1 . Cl2 . 83.72(3) yes
C1 . Ru1 . Cl2 . 86.86(8) yes
C70 . Ru1 . Cl2 . 92.16(11) yes
Cl1 . Ru1 . Cl2 . 176.40(3) yes
C1 . N1 . C2 . 124.2(2) yes
C1 . N1 . C21 . 119.0(2) yes
C2 . N1 . C21 . 116.8(2) yes
C1 . N2 . C10 . 124.3(3) yes
C1 . N2 . C22 . 119.1(2) yes
C10 . N2 . C22 . 116.3(2) yes
Ru1 . P1 . C21 . 99.81(10) yes
Ru1 . P1 . C31 . 121.49(11) yes
C21 . P1 . C31 . 101.41(14) yes
Ru1 . P1 . C41 . 114.87(11) yes
C21 . P1 . C41 . 105.37(15) yes
C31 . P1 . C41 . 110.76(14) yes
Ru1 . P2 . C22 . 99.81(10) yes
Ru1 . P2 . C51 . 123.46(11) yes
C22 . P2 . C51 . 104.08(15) yes
Ru1 . P2 . C61 . 120.57(11) yes
C22 . P2 . C61 . 98.99(15) yes
C51 . P2 . C61 . 105.23(15) yes
Ru1 . C1 . N1 . 121.8(2) yes
Ru1 . C1 . N2 . 121.6(2) yes
N1 . C1 . N2 . 116.6(3) yes
N1 . C2 . C3 . 122.8(3) yes
N1 . C2 . C11 . 116.7(3) yes
C3 . C2 . C11 . 120.5(3) yes
C2 . C3 . C4 . 119.2(3) yes
C2 . C3 . H31 . 120.4 no
C4 . C3 . H31 . 120.4 no
C3 . C4 . C5 . 121.6(3) yes
C3 . C4 . H41 . 119.2 no
C5 . C4 . H41 . 119.2 no
C4 . C5 . C6 . 120.3(3) yes
C4 . C5 . H51 . 119.8 no
C6 . C5 . H51 . 119.8 no
C5 . C6 . C7 . 123.0(3) yes
C5 . C6 . C11 . 118.4(3) yes
C7 . C6 . C11 . 118.6(3) yes
C6 . C7 . C8 . 120.4(3) yes
C6 . C7 . H71 . 119.8 no
C8 . C7 . H71 . 119.8 no
C7 . C8 . C9 . 121.5(3) yes
C7 . C8 . H81 . 119.2 no
C9 . C8 . H81 . 119.3 no
C8 . C9 . C10 . 119.2(3) yes
C8 . C9 . H91 . 120.4 no
C10 . C9 . H91 . 120.4 no
N2 . C10 . C9 . 122.6(3) yes
N2 . C10 . C11 . 117.1(3) yes
C9 . C10 . C11 . 120.4(3) yes
C6 . C11 . C2 . 119.8(3) yes
C6 . C11 . C10 . 119.8(3) yes
C2 . C11 . C10 . 120.3(3) yes
P1 . C21 . N1 . 111.0(2) yes
P1 . C21 . H211 . 109.1 no
N1 . C21 . H211 . 109.1 no
P1 . C21 . H212 . 109.1 no
N1 . C21 . H212 . 109.1 no
H211 . C21 . H212 . 109.5 no
P2 . C22 . N2 . 111.8(2) yes
P2 . C22 . H221 . 108.9 no
N2 . C22 . H221 . 108.9 no
P2 . C22 . H222 . 108.9 no
N2 . C22 . H222 . 108.9 no
H221 . C22 . H222 . 109.5 no
P1 . C31 . C32 . 115.4(2) yes
P1 . C31 . C36 . 112.7(2) yes
C32 . C31 . C36 . 111.5(3) yes
P1 . C31 . H311 . 105.4 no
C32 . C31 . H311 . 105.4 no
C36 . C31 . H311 . 105.4 no
C31 . C32 . C33 . 111.3(3) yes
C31 . C32 . H321 . 109.0 no
C33 . C32 . H321 . 109.0 no
C31 . C32 . H322 . 109.0 no
C33 . C32 . H322 . 109.0 no
H321 . C32 . H322 . 109.5 no
C32 . C33 . C34 . 110.9(3) yes
C32 . C33 . H331 . 109.1 no
C34 . C33 . H331 . 109.1 no
C32 . C33 . H332 . 109.1 no
C34 . C33 . H332 . 109.1 no
H331 . C33 . H332 . 109.5 no
C33 . C34 . C35 . 111.1(3) yes
C33 . C34 . H341 . 109.1 no
C35 . C34 . H341 . 109.1 no
C33 . C34 . H342 . 109.1 no
C35 . C34 . H342 . 109.0 no
H341 . C34 . H342 . 109.5 no
C34 . C35 . C36 . 112.0(3) yes
C34 . C35 . H351 . 108.8 no
C36 . C35 . H351 . 108.8 no
C34 . C35 . H352 . 108.9 no
C36 . C35 . H352 . 108.9 no
H351 . C35 . H352 . 109.5 no
C31 . C36 . C35 . 111.6(3) yes
C31 . C36 . H361 . 108.9 no
C35 . C36 . H361 . 108.9 no
C31 . C36 . H362 . 108.9 no
C35 . C36 . H362 . 108.9 no
H361 . C36 . H362 . 109.5 no
P1 . C41 . C42 . 120.9(2) yes
P1 . C41 . C46 . 110.5(2) yes
C42 . C41 . C46 . 109.8(3) yes
P1 . C41 . H411 . 104.7 no
C42 . C41 . H411 . 104.7 no
C46 . C41 . H411 . 104.7 no
C41 . C42 . C43 . 109.7(3) yes
C41 . C42 . H421 . 109.4 no
C43 . C42 . H421 . 109.4 no
C41 . C42 . H422 . 109.4 no
C43 . C42 . H422 . 109.5 no
H421 . C42 . H422 . 109.5 no
C42 . C43 . C44 . 111.7(3) yes
C42 . C43 . H431 . 108.9 no
C44 . C43 . H431 . 108.9 no
C42 . C43 . H432 . 108.9 no
C44 . C43 . H432 . 108.9 no
H431 . C43 . H432 . 109.5 no
C43 . C44 . C45 . 111.7(3) yes
C43 . C44 . H441 . 108.9 no
C45 . C44 . H441 . 108.9 no
C43 . C44 . H442 . 108.9 no
C45 . C44 . H442 . 108.9 no
H441 . C44 . H442 . 109.5 no
C44 . C45 . C46 . 111.5(3) yes
C44 . C45 . H451 . 109.0 no
C46 . C45 . H451 . 109.0 no
C44 . C45 . H452 . 108.9 no
C46 . C45 . H452 . 109.0 no
H451 . C45 . H452 . 109.5 no
C41 . C46 . C45 . 110.6(3) yes
C41 . C46 . H461 . 109.2 no
C45 . C46 . H461 . 109.2 no
C41 . C46 . H462 . 109.2 no
C45 . C46 . H462 . 109.2 no
H461 . C46 . H462 . 109.5 no
P2 . C51 . C52 . 113.7(2) yes
P2 . C51 . C56 . 110.9(2) yes
C52 . C51 . C56 . 110.1(3) yes
P2 . C51 . H511 . 107.3 no
C52 . C51 . H511 . 107.3 no
C56 . C51 . H511 . 107.3 no
C51 . C52 . C53 . 111.0(3) yes
C51 . C52 . H521 . 109.1 no
C53 . C52 . H521 . 109.1 no
C51 . C52 . H522 . 109.1 no
C53 . C52 . H522 . 109.1 no
H521 . C52 . H522 . 109.5 no
C52 . C53 . C54 . 111.0(3) yes
C52 . C53 . H531 . 109.1 no
C54 . C53 . H531 . 109.1 no
C52 . C53 . H532 . 109.1 no
C54 . C53 . H532 . 109.1 no
H531 . C53 . H532 . 109.5 no
C53 . C54 . C55 . 111.5(3) yes
C53 . C54 . H541 . 109.0 no
C55 . C54 . H541 . 108.9 no
C53 . C54 . H542 . 109.0 no
C55 . C54 . H542 . 109.0 no
H541 . C54 . H542 . 109.5 no
C54 . C55 . C56 . 111.0(3) yes
C54 . C55 . H551 . 109.1 no
C56 . C55 . H551 . 109.1 no
C54 . C55 . H552 . 109.1 no
C56 . C55 . H552 . 109.1 no
H551 . C55 . H552 . 109.5 no
C55 . C56 . C51 . 110.1(3) yes
C55 . C56 . H561 . 109.3 no
C51 . C56 . H561 . 109.3 no
C55 . C56 . H562 . 109.3 no
C51 . C56 . H562 . 109.3 no
H561 . C56 . H562 . 109.5 no
P2 . C61 . C62 . 114.4(2) yes
P2 . C61 . C66 . 114.0(2) yes
C62 . C61 . C66 . 109.8(3) yes
P2 . C61 . H611 . 106.0 no
C62 . C61 . H611 . 106.0 no
C66 . C61 . H611 . 105.9 no
C61 . C62 . C63 . 110.9(3) yes
C61 . C62 . H621 . 109.1 no
C63 . C62 . H621 . 109.2 no
C61 . C62 . H622 . 109.1 no
C63 . C62 . H622 . 109.1 no
H621 . C62 . H622 . 109.5 no
C62 . C63 . C64 . 111.2(4) yes
C62 . C63 . H631 . 109.0 no
C64 . C63 . H631 . 109.1 no
C62 . C63 . H632 . 109.0 no
C64 . C63 . H632 . 109.0 no
H631 . C63 . H632 . 109.5 no
C63 . C64 . C65 . 110.9(3) yes
C63 . C64 . H641 . 109.1 no
C65 . C64 . H641 . 109.1 no
C63 . C64 . H642 . 109.1 no
C65 . C64 . H642 . 109.1 no
H641 . C64 . H642 . 109.5 no
C64 . C65 . C66 . 111.8(3) yes
C64 . C65 . H651 . 108.9 no
C66 . C65 . H651 . 108.9 no
C64 . C65 . H652 . 108.9 no
C66 . C65 . H652 . 108.9 no
H651 . C65 . H652 . 109.5 no
C65 . C66 . C61 . 110.3(3) yes
C65 . C66 . H661 . 109.3 no
C61 . C66 . H661 . 109.2 no
C65 . C66 . H662 . 109.3 no
C61 . C66 . H662 . 109.3 no
H661 . C66 . H662 . 109.5 no
Ru1 . C70 . O1 . 179.3(4) yes


_iucr_refine_instruction_details_constraints 
;
#
# Punched on 20/09/11 at 13:36:03
#
#LIST     12                                                                    
BLOCK SCALE X'S, U'S 
RIDE C   (   3,X'S) H   (  31,X'S) 
RIDE C   (   4,X'S) H   (  41,X'S) 
RIDE C   (   5,X'S) H   (  51,X'S) 
RIDE C   (   7,X'S) H   (  71,X'S) 
RIDE C   (   8,X'S) H   (  81,X'S) 
RIDE C   (   9,X'S) H   (  91,X'S) 
RIDE C   (  21,X'S) H   ( 211,X'S) H   ( 212,X'S) 
RIDE C   (  22,X'S) H   ( 222,X'S) H   ( 221,X'S) 
RIDE C   (  31,X'S) H   ( 311,X'S) 
RIDE C   (  32,X'S) H   ( 322,X'S) H   ( 321,X'S) 
RIDE C   (  33,X'S) H   ( 331,X'S) H   ( 332,X'S) 
RIDE C   (  34,X'S) H   ( 342,X'S) H   ( 341,X'S) 
RIDE C   (  35,X'S) H   ( 351,X'S) H   ( 352,X'S) 
RIDE C   (  36,X'S) H   ( 361,X'S) H   ( 362,X'S) 
RIDE C   (  41,X'S) H   ( 411,X'S) 
RIDE C   (  42,X'S) H   ( 422,X'S) H   ( 421,X'S) 
RIDE C   (  43,X'S) H   ( 431,X'S) H   ( 432,X'S) 
RIDE C   (  44,X'S) H   ( 441,X'S) H   ( 442,X'S) 
RIDE C   (  45,X'S) H   ( 451,X'S) H   ( 452,X'S) 
RIDE C   (  46,X'S) H   ( 461,X'S) H   ( 462,X'S) 
RIDE C   (  51,X'S) H   ( 511,X'S) 
RIDE C   (  52,X'S) H   ( 521,X'S) H   ( 522,X'S) 
RIDE C   (  53,X'S) H   ( 531,X'S) H   ( 532,X'S) 
RIDE C   (  54,X'S) H   ( 541,X'S) H   ( 542,X'S) 
RIDE C   (  55,X'S) H   ( 552,X'S) H   ( 551,X'S) 
RIDE C   (  56,X'S) H   ( 561,X'S) H   ( 562,X'S) 
RIDE C   (  61,X'S) H   ( 611,X'S) 
RIDE C   (  62,X'S) H   ( 621,X'S) H   ( 622,X'S) 
RIDE C   (  63,X'S) H   ( 632,X'S) H   ( 631,X'S) 
RIDE C   (  64,X'S) H   ( 641,X'S) H   ( 642,X'S) 
RIDE C   (  65,X'S) H   ( 652,X'S) H   ( 651,X'S) 
RIDE C   (  66,X'S) H   ( 661,X'S) H   ( 662,X'S) 
END                                                                             
;


_iucr_refine_instruction_details_restraints 
;
#
# Punched on 20/09/11 at 13:36:03
#
#LIST     16                                                                    
NO 
REM   HREST   START (DO NOT REMOVE THIS LINE) 
REM   HREST   END (DO NOT REMOVE THIS LINE) 
END                                                                             
;



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

data_1
_database_code_depnum_ccdc_archive 'CCDC 996765'
_audit_update_record             
;
2014-04-11 deposited with the CCDC.
2015-10-14 downloaded from the CCDC.
;

_exptl_special_details           
; 
 The crystal was 
placed in the cold stream of an Oxford 
Cryosystems open-flow nitrogen cryostat (Cosier & 
Glazer, 1986) with a nominal stability of 0.1K. 
 
Cosier, J. & Glazer, A.M., 1986. J. Appl. Cryst. 105-107. 
;
_refine_special_details          
; 
? 
;

# End of 'script/refcif.dat' 
#end of refcif 
_cell_length_a                   12.1895(3)
_cell_length_b                   13.3031(4)
_cell_length_c                   17.2277(6)
_cell_angle_alpha                104.6407(16)
_cell_angle_beta                 105.8871(17)
_cell_angle_gamma                103.3678(18)
_cell_volume                     2460.49(14)

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   'P -1 '
_symmetry_space_group_name_Hall  ?
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Cl 0.1484 0.1585 11.4604 0.0104 7.1964 1.1662 6.2556 18.5194 1.6455 47.7784
-9.5574 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
P 0.1023 0.0942 6.4345 1.9067 4.1791 27.1570 1.7800 0.5260 1.4908 68.1645
1.1149 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Ru -1.2594 0.8363 19.2674 0.8085 12.9182 8.4347 4.8634 24.7997 1.5676 94.2928
5.3787 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            2

# Given Formula = C50 H72 Cl2 N3 P3 Ru1 
# Dc =      1.32 Fooo =   1002.00 Mu =      5.61 M =    980.04
# Found Formula = C50 H72 Cl2 N3 P2 Ru1 
# Dc =      1.28 FOOO =   1002.00 Mu =      5.28 M =    949.06

_chemical_formula_sum            'C50 H72 Cl2 N3 P2 Ru1'
_chemical_formula_moiety         'C47 H65 Cl2 N3 P2 Ru, 0.5(C6 H14)'
_chemical_compound_source        local
_chemical_formula_weight         949.06


_cell_measurement_reflns_used    51850
_cell_measurement_theta_min      2.55
_cell_measurement_theta_max      28
_cell_measurement_temperature    200

_exptl_crystal_description       lath
_exptl_crystal_colour            yellow
_exptl_crystal_size_min          0.030
_exptl_crystal_size_mid          0.075
_exptl_crystal_size_max          0.170

_exptl_crystal_density_diffrn    1.281
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             1002
_exptl_absorpt_coefficient_mu    0.528

# Absorption correction 

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -1 0 0.100
0 1 0 0.070
0 0 1 0.020
0 0 -1 0.055
-2 0 3 0.057
2 0 3 0.057
1 0 -2 0.060
-8 9 0 0.060
-4 -3 0 0.099
13 -14 -1 0.059
1 -1 -3 0.033
-5 6 10 0.018


_exptl_absorpt_correction_type   integration
_exptl_absorpt_correction_T_min  0.919
_exptl_absorpt_correction_T_max  0.977
_exptl_absorpt_process_details   
;
Gaussian integration (Coppens, 1970)
;
# For a Kappa CCD, set Tmin to 1.0 and 
# Tmax to the ratio of max:min frame scales in scale_all.log 
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_method       ω

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'COLLECT (Nonius, 2001).'
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'ORTEP-3 for Windows v. 2.01'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        ?

_diffrn_ambient_temperature      200
_diffrn_reflns_number            11695
_reflns_number_total             11695
_diffrn_reflns_av_R_equivalents  0.085
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 11695 
# Theoretical number of reflections is about 23583 


_diffrn_reflns_theta_min         2.582
_diffrn_reflns_theta_max         27.923
_diffrn_measured_fraction_theta_max 0.992

_diffrn_reflns_theta_full        27.085
_diffrn_measured_fraction_theta_full 0.995


_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       22
_reflns_limit_h_min              -16
_reflns_limit_h_max              15
_reflns_limit_k_min              -17
_reflns_limit_k_max              16
_reflns_limit_l_min              0
_reflns_limit_l_max              22

_oxford_diffrn_Wilson_B_factor   1.77
_oxford_diffrn_Wilson_scale      25.03

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

_refine_diff_density_min         -1.28
_refine_diff_density_max         1.52


# The current dictionary definitions do not cover the 
# situation where the reflections used for refinement were 
# selected by a user-defined sigma threshold

# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.000 171 29 ' '
_platon_squeeze_details          
;
;



# The values actually used during refinement 
_oxford_reflns_threshold_expression_ref I>-10.0\s(I)
_refine_ls_number_reflns         11662
_refine_ls_number_restraints     0
_refine_ls_number_parameters     523
_oxford_refine_ls_R_factor_ref   0.0909
_refine_ls_wR_factor_ref         0.1172
_refine_ls_goodness_of_fit_ref   1.0040
_refine_ls_shift/su_max          0.0035645
_refine_ls_shift/su_mean         0.0001671


# The values computed from all data 
_oxford_reflns_number_all        11662
_refine_ls_R_factor_all          0.0909
_refine_ls_wR_factor_all         0.1172

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                8763
_refine_ls_R_factor_gt           0.0620
_refine_ls_wR_factor_gt          0.1071

# choose from: rm (reference molecule of known chirality), 
# ad (anomolous dispersion - Flack), rmad (rm and ad), 
# syn (from synthesis), unk (unknown) or . (not applicable). 
_chemical_absolute_configuration .


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr # none, undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.02P)² + 8.03P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atoms attached to an atom.

# ..._refinement_flags_... 
# . no refinement constraints           S special position constraint on site
# G rigid group refinement of site      R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond)  P partial occupancy constraint


loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
Ru1 Ru 0.27398(3) 0.28460(2) 0.672264(19) 0.0216 1.0000 Uani . . . . . .
N1 N 0.1980(2) 0.3872(2) 0.53819(18) 0.0235 1.0000 Uani . . . . . .
N2 N 0.0379(2) 0.2564(2) 0.54079(18) 0.0230 1.0000 Uani . . . . . .
N3 N 0.4565(3) 0.2414(3) 0.8178(2) 0.0372 1.0000 Uani . . . . . .
P1 P 0.41707(8) 0.38025(8) 0.63004(6) 0.0241 1.0000 Uani . . . . . .
P2 P 0.09421(8) 0.20474(8) 0.68717(6) 0.0239 1.0000 Uani . . . . . .
C1 C 0.1589(3) 0.3117(3) 0.5739(2) 0.0230 1.0000 Uani . . . . . .
C2 C 0.1223(3) 0.4179(3) 0.4767(2) 0.0246 1.0000 Uani . . . . . .
C3 C 0.1636(3) 0.5047(3) 0.4504(2) 0.0300 1.0000 Uani . . . . . .
C4 C 0.0832(4) 0.5270(3) 0.3862(2) 0.0328 1.0000 Uani . . . . . .
C5 C -0.0356(4) 0.4639(3) 0.3483(2) 0.0335 1.0000 Uani . . . . . .
C6 C -0.0815(3) 0.3756(3) 0.3746(2) 0.0286 1.0000 Uani . . . . . .
C7 C -0.2035(4) 0.3086(4) 0.3385(3) 0.0373 1.0000 Uani . . . . . .
C8 C -0.2420(4) 0.2235(4) 0.3657(3) 0.0370 1.0000 Uani . . . . . .
C9 C -0.1641(3) 0.2018(3) 0.4318(2) 0.0309 1.0000 Uani . . . . . .
C10 C -0.0447(3) 0.2687(3) 0.4707(2) 0.0239 1.0000 Uani . . . . . .
C11 C -0.0009(3) 0.3542(3) 0.4407(2) 0.0241 1.0000 Uani . . . . . .
C21 C 0.3280(3) 0.4492(3) 0.5708(2) 0.0280 1.0000 Uani . . . . . .
C22 C -0.0099(3) 0.1752(3) 0.5776(2) 0.0267 1.0000 Uani . . . . . .
C31 C 0.4794(3) 0.3119(3) 0.5534(2) 0.0293 1.0000 Uani . . . . . .
C32 C 0.3829(4) 0.2406(3) 0.4660(2) 0.0345 1.0000 Uani . . . . . .
C33 C 0.4379(4) 0.1832(4) 0.4054(3) 0.0433 1.0000 Uani . . . . . .
C34 C 0.5064(4) 0.1144(4) 0.4451(3) 0.0480 1.0000 Uani . . . . . .
C35 C 0.6034(4) 0.1856(4) 0.5306(3) 0.0432 1.0000 Uani . . . . . .
C36 C 0.5515(4) 0.2444(3) 0.5922(3) 0.0355 1.0000 Uani . . . . . .
C41 C 0.5445(3) 0.5023(3) 0.7091(2) 0.0283 1.0000 Uani . . . . . .
C42 C 0.6307(4) 0.5569(4) 0.6707(3) 0.0430 1.0000 Uani . . . . . .
C43 C 0.7254(4) 0.6633(4) 0.7373(3) 0.0552 1.0000 Uani . . . . . .
C44 C 0.7934(4) 0.6427(4) 0.8153(3) 0.0542 1.0000 Uani . . . . . .
C45 C 0.7087(4) 0.5884(4) 0.8540(3) 0.0501 1.0000 Uani . . . . . .
C46 C 0.6133(4) 0.4820(3) 0.7889(3) 0.0394 1.0000 Uani . . . . . .
C51 C 0.0606(4) 0.0696(3) 0.7016(3) 0.0382 1.0000 Uani . . . . . .
C52 C -0.0650(5) -0.0005(4) 0.6755(4) 0.0637 1.0000 Uani . . . . . .
C53 C -0.0742(4) -0.1145(3) 0.6797(3) 0.0452 1.0000 Uani . . . . . .
C54 C 0.0087(5) -0.1166(4) 0.7603(4) 0.0777 1.0000 Uani . . . . . .
C55 C 0.1313(4) -0.0415(5) 0.7916(4) 0.0722 1.0000 Uani . . . . . .
C56 C 0.1462(4) 0.0691(4) 0.7832(3) 0.0507 1.0000 Uani . . . . . .
C61 C 0.0399(3) 0.2959(3) 0.7566(2) 0.0276 1.0000 Uani . . . . . .
C62 C 0.1191(4) 0.3351(4) 0.8515(3) 0.0376 1.0000 Uani . . . . . .
C63 C 0.0909(4) 0.4308(4) 0.9023(3) 0.0494 1.0000 Uani . . . . . .
C64 C -0.0417(4) 0.3991(4) 0.8926(3) 0.0504 1.0000 Uani . . . . . .
C65 C -0.1229(4) 0.3532(4) 0.7993(3) 0.0445 1.0000 Uani . . . . . .
C66 C -0.0926(4) 0.2597(4) 0.7477(3) 0.0401 1.0000 Uani . . . . . .
C70 C 0.3875(3) 0.2584(3) 0.7654(2) 0.0278 1.0000 Uani . . . . . .
C71 C 0.5524(4) 0.2407(3) 0.8845(3) 0.0364 1.0000 Uani . . . . . .
C72 C 0.6259(4) 0.1813(4) 0.8644(3) 0.0444 1.0000 Uani . . . . . .
C73 C 0.7246(4) 0.1884(4) 0.9330(4) 0.0566 1.0000 Uani . . . . . .
C74 C 0.7462(4) 0.2508(4) 1.0166(3) 0.0572 1.0000 Uani . . . . . .
C75 C 0.6685(5) 0.3046(4) 1.0330(3) 0.0576 1.0000 Uani . . . . . .
C76 C 0.5696(4) 0.3011(4) 0.9681(3) 0.0482 1.0000 Uani . . . . . .
C77 C 0.6001(5) 0.1121(5) 0.7738(4) 0.0638 1.0000 Uani . . . . . .
C78 C 0.8559(5) 0.2570(6) 1.0895(4) 0.0892 1.0000 Uani . . . . . .
C79 C 0.4815(6) 0.3578(5) 0.9867(4) 0.0795 1.0000 Uani . . . . . .
C80 C 0.4716(7) 0.1682(6) 0.1603(5) 0.0960 1.0000 Uani . . . . . .
C81 C 0.5388(7) 0.0930(6) 0.1193(4) 0.0956 1.0000 Uani . . . . . .
C82 C 0.4665(7) 0.0383(5) 0.0192(5) 0.0960 1.0000 Uani . . . . . .
Cl1 Cl 0.24393(9) 0.10029(8) 0.57950(6) 0.0342 1.0000 Uani . . . . . .
Cl2 Cl 0.30097(8) 0.46775(7) 0.76532(6) 0.0303 1.0000 Uani . . . . . .
H31 H 0.2437 0.5489 0.4755 0.0363 1.0000 Uiso R . . . . .
H41 H 0.1130 0.5859 0.3695 0.0385 1.0000 Uiso R . . . . .
H51 H -0.0863 0.4790 0.3058 0.0399 1.0000 Uiso R . . . . .
H71 H -0.2564 0.3236 0.2965 0.0447 1.0000 Uiso R . . . . .
H81 H -0.3217 0.1784 0.3405 0.0444 1.0000 Uiso R . . . . .
H91 H -0.1922 0.1429 0.4489 0.0366 1.0000 Uiso R . . . . .
H211 H 0.3419 0.5215 0.6094 0.0338 1.0000 Uiso R . . . . .
H212 H 0.3515 0.4559 0.5234 0.0339 1.0000 Uiso R . . . . .
H221 H -0.0879 0.1795 0.5790 0.0320 1.0000 Uiso R . . . . .
H222 H -0.0200 0.1034 0.5426 0.0319 1.0000 Uiso R . . . . .
H311 H 0.5360 0.3692 0.5447 0.0350 1.0000 Uiso R . . . . .
H321 H 0.3243 0.1860 0.4743 0.0411 1.0000 Uiso R . . . . .
H322 H 0.3431 0.2850 0.4405 0.0408 1.0000 Uiso R . . . . .
H331 H 0.4940 0.2395 0.3958 0.0516 1.0000 Uiso R . . . . .
H332 H 0.3749 0.1371 0.3508 0.0524 1.0000 Uiso R . . . . .
H341 H 0.4498 0.0572 0.4536 0.0578 1.0000 Uiso R . . . . .
H342 H 0.5419 0.0803 0.4069 0.0582 1.0000 Uiso R . . . . .
H351 H 0.6417 0.1395 0.5554 0.0518 1.0000 Uiso R . . . . .
H352 H 0.6632 0.2398 0.5217 0.0519 1.0000 Uiso R . . . . .
H361 H 0.6155 0.2924 0.6450 0.0424 1.0000 Uiso R . . . . .
H362 H 0.4977 0.1911 0.6053 0.0432 1.0000 Uiso R . . . . .
H411 H 0.5067 0.5553 0.7290 0.0336 1.0000 Uiso R . . . . .
H421 H 0.6708 0.5067 0.6504 0.0516 1.0000 Uiso R . . . . .
H422 H 0.5857 0.5744 0.6234 0.0519 1.0000 Uiso R . . . . .
H431 H 0.6846 0.7153 0.7536 0.0655 1.0000 Uiso R . . . . .
H432 H 0.7820 0.6929 0.7123 0.0661 1.0000 Uiso R . . . . .
H441 H 0.8488 0.7116 0.8579 0.0652 1.0000 Uiso R . . . . .
H442 H 0.8387 0.5951 0.7997 0.0652 1.0000 Uiso R . . . . .
H451 H 0.7553 0.5725 0.9013 0.0600 1.0000 Uiso R . . . . .
H452 H 0.6690 0.6382 0.8750 0.0594 1.0000 Uiso R . . . . .
H461 H 0.5577 0.4538 0.8149 0.0468 1.0000 Uiso R . . . . .
H462 H 0.6520 0.4291 0.7719 0.0471 1.0000 Uiso R . . . . .
H511 H 0.0861 0.0261 0.6584 0.0470 1.0000 Uiso R . . . . .
H521 H -0.0995 0.0359 0.7165 0.0780 1.0000 Uiso R . . . . .
H522 H -0.1101 -0.0065 0.6171 0.0770 1.0000 Uiso R . . . . .
H531 H -0.1559 -0.1501 0.6735 0.0548 1.0000 Uiso R . . . . .
H532 H -0.0559 -0.1536 0.6328 0.0547 1.0000 Uiso R . . . . .
H541 H -0.0232 -0.0919 0.8043 0.0934 1.0000 Uiso R . . . . .
H542 H 0.0079 -0.1905 0.7554 0.0928 1.0000 Uiso R . . . . .
H551 H 0.1744 -0.0353 0.8497 0.0872 1.0000 Uiso R . . . . .
H552 H 0.1692 -0.0757 0.7546 0.0878 1.0000 Uiso R . . . . .
H561 H 0.1254 0.1109 0.8288 0.0614 1.0000 Uiso R . . . . .
H562 H 0.2276 0.1056 0.7907 0.0613 1.0000 Uiso R . . . . .
H611 H 0.0520 0.3613 0.7403 0.0325 1.0000 Uiso R . . . . .
H621 H 0.1013 0.2744 0.8724 0.0450 1.0000 Uiso R . . . . .
H622 H 0.2031 0.3564 0.8589 0.0452 1.0000 Uiso R . . . . .
H631 H 0.1398 0.4526 0.9631 0.0593 1.0000 Uiso R . . . . .
H632 H 0.1102 0.4925 0.8824 0.0594 1.0000 Uiso R . . . . .
H641 H -0.0591 0.4627 0.9214 0.0611 1.0000 Uiso R . . . . .
H642 H -0.0577 0.3427 0.9191 0.0608 1.0000 Uiso R . . . . .
H651 H -0.2061 0.3264 0.7957 0.0529 1.0000 Uiso R . . . . .
H652 H -0.1130 0.4120 0.7750 0.0529 1.0000 Uiso R . . . . .
H661 H -0.1086 0.1991 0.7694 0.0480 1.0000 Uiso R . . . . .
H662 H -0.1425 0.2355 0.6881 0.0480 1.0000 Uiso R . . . . .
H731 H 0.7758 0.1505 0.9216 0.0678 1.0000 Uiso R . . . . .
H751 H 0.6818 0.3448 1.0894 0.0692 1.0000 Uiso R . . . . .
H771 H 0.6557 0.0723 0.7721 0.0952 1.0000 Uiso R . . . . .
H772 H 0.5198 0.0616 0.7500 0.0948 1.0000 Uiso R . . . . .
H773 H 0.6073 0.1578 0.7397 0.0951 1.0000 Uiso R . . . . .
H781 H 0.8503 0.2902 1.1440 0.1332 1.0000 Uiso R . . . . .
H782 H 0.8607 0.1850 1.0853 0.1330 1.0000 Uiso R . . . . .
H783 H 0.9280 0.3003 1.0862 0.1332 1.0000 Uiso R . . . . .
H791 H 0.5116 0.4030 1.0462 0.1187 1.0000 Uiso R . . . . .
H792 H 0.4052 0.3030 0.9742 0.1190 1.0000 Uiso R . . . . .
H793 H 0.4693 0.4026 0.9516 0.1188 1.0000 Uiso R . . . . .
H801 H 0.4991 0.1890 0.2205 0.1440 1.0000 Uiso R . . . . .
H802 H 0.4839 0.2318 0.1438 0.1438 1.0000 Uiso R . . . . .
H803 H 0.3860 0.1273 0.1364 0.1435 1.0000 Uiso R . . . . .
H811 H 0.6191 0.1375 0.1277 0.1148 1.0000 Uiso R . . . . .
H812 H 0.5457 0.0359 0.1444 0.1150 1.0000 Uiso R . . . . .
H821 H 0.4558 0.0930 -0.0095 0.1170 1.0000 Uiso R . . . . .
H822 H 0.3843 -0.0039 0.0103 0.1174 1.0000 Uiso R . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.22345(10)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ru1 . P1 . 2.3080(9) yes
Ru1 . P2 . 2.3164(9) yes
Ru1 . C1 . 2.052(3) yes
Ru1 . C70 . 1.975(4) yes
Ru1 . Cl1 . 2.4461(10) yes
Ru1 . Cl2 . 2.4456(10) yes
N1 . C1 . 1.365(4) yes
N1 . C2 . 1.414(4) yes
N1 . C21 . 1.476(4) yes
N2 . C1 . 1.366(4) yes
N2 . C10 . 1.417(4) yes
N2 . C22 . 1.472(4) yes
N3 . C70 . 1.162(5) yes
N3 . C71 . 1.400(5) yes
P1 . C21 . 1.841(4) yes
P1 . C31 . 1.847(4) yes
P1 . C41 . 1.860(4) yes
P2 . C22 . 1.846(4) yes
P2 . C51 . 1.844(4) yes
P2 . C61 . 1.847(4) yes
C2 . C3 . 1.383(5) yes
C2 . C11 . 1.412(5) yes
C3 . C4 . 1.407(5) yes
C3 . H31 . 0.928 no
C4 . C5 . 1.368(6) yes
C4 . H41 . 0.932 no
C5 . C6 . 1.415(5) yes
C5 . H51 . 0.918 no
C6 . C7 . 1.412(5) yes
C6 . C11 . 1.423(5) yes
C7 . C8 . 1.365(6) yes
C7 . H71 . 0.926 no
C8 . C9 . 1.408(5) yes
C8 . H81 . 0.927 no
C9 . C10 . 1.388(5) yes
C9 . H91 . 0.931 no
C10 . C11 . 1.419(5) yes
C21 . H211 . 0.967 no
C21 . H212 . 0.953 no
C22 . H221 . 0.972 no
C22 . H222 . 0.951 no
C31 . C32 . 1.530(5) yes
C31 . C36 . 1.541(5) yes
C31 . H311 . 0.975 no
C32 . C33 . 1.529(6) yes
C32 . H321 . 0.963 no
C32 . H322 . 0.962 no
C33 . C34 . 1.536(6) yes
C33 . H331 . 0.972 no
C33 . H332 . 0.974 no
C34 . C35 . 1.513(6) yes
C34 . H341 . 0.972 no
C34 . H342 . 0.961 no
C35 . C36 . 1.522(6) yes
C35 . H351 . 0.966 no
C35 . H352 . 0.974 no
C36 . H361 . 0.965 no
C36 . H362 . 0.964 no
C41 . C42 . 1.531(5) yes
C41 . C46 . 1.526(5) yes
C41 . H411 . 0.970 no
C42 . C43 . 1.533(6) yes
C42 . H421 . 0.966 no
C42 . H422 . 0.964 no
C43 . C44 . 1.499(7) yes
C43 . H431 . 0.970 no
C43 . H432 . 0.969 no
C44 . C45 . 1.519(7) yes
C44 . H441 . 0.969 no
C44 . H442 . 0.966 no
C45 . C46 . 1.528(6) yes
C45 . H451 . 0.958 no
C45 . H452 . 0.963 no
C46 . H461 . 0.967 no
C46 . H462 . 0.963 no
C51 . C52 . 1.473(6) yes
C51 . C56 . 1.506(5) yes
C51 . H511 . 0.989 no
C52 . C53 . 1.515(6) yes
C52 . H521 . 0.996 no
C52 . H522 . 0.978 no
C53 . C54 . 1.489(6) yes
C53 . H531 . 0.963 no
C53 . H532 . 0.956 no
C54 . C55 . 1.456(7) yes
C54 . H541 . 0.965 no
C54 . H542 . 0.962 no
C55 . C56 . 1.489(6) yes
C55 . H551 . 0.967 no
C55 . H552 . 0.969 no
C56 . H561 . 0.972 no
C56 . H562 . 0.955 no
C61 . C62 . 1.533(5) yes
C61 . C66 . 1.526(5) yes
C61 . H611 . 0.972 no
C62 . C63 . 1.520(6) yes
C62 . H621 . 0.968 no
C62 . H622 . 0.960 no
C63 . C64 . 1.523(6) yes
C63 . H631 . 0.980 no
C63 . H632 . 0.973 no
C64 . C65 . 1.513(6) yes
C64 . H641 . 0.966 no
C64 . H642 . 0.982 no
C65 . C66 . 1.519(6) yes
C65 . H651 . 0.973 no
C65 . H652 . 0.977 no
C66 . H661 . 0.974 no
C66 . H662 . 0.964 no
C71 . C72 . 1.381(6) yes
C71 . C76 . 1.391(6) yes
C72 . C73 . 1.402(6) yes
C72 . C77 . 1.500(7) yes
C73 . C74 . 1.385(8) yes
C73 . H731 . 0.919 no
C74 . C75 . 1.359(8) yes
C74 . C78 . 1.532(6) yes
C75 . C76 . 1.384(6) yes
C75 . H751 . 0.932 no
C76 . C79 . 1.506(8) yes
C77 . H771 . 0.953 no
C77 . H772 . 0.957 no
C77 . H773 . 0.952 no
C78 . H781 . 0.960 no
C78 . H782 . 0.959 no
C78 . H783 . 0.958 no
C79 . H791 . 0.962 no
C79 . H792 . 0.970 no
C79 . H793 . 0.958 no
C80 . C81 . 1.585(10) yes
C80 . H801 . 0.941 no
C80 . H802 . 0.951 no
C80 . H803 . 0.971 no
C81 . C82 . 1.585(10) yes
C81 . H811 . 0.970 no
C81 . H812 . 0.973 no
C82 . C82 2_655 1.577(14) yes
C82 . H821 . 0.991 no
C82 . H822 . 0.977 no
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
P1 . Ru1 . P2 . 163.44(3) yes
P1 . Ru1 . C1 . 82.06(10) yes
P2 . Ru1 . C1 . 81.57(10) yes
P1 . Ru1 . C70 . 96.74(11) yes
P2 . Ru1 . C70 . 99.65(11) yes
C1 . Ru1 . C70 . 178.60(15) yes
P1 . Ru1 . Cl1 . 97.60(4) yes
P2 . Ru1 . Cl1 . 85.33(3) yes
C1 . Ru1 . Cl1 . 91.31(10) yes
C70 . Ru1 . Cl1 . 88.12(11) yes
P1 . Ru1 . Cl2 . 83.27(3) yes
P2 . Ru1 . Cl2 . 93.76(3) yes
C1 . Ru1 . Cl2 . 88.53(10) yes
C70 . Ru1 . Cl2 . 92.06(11) yes
Cl1 . Ru1 . Cl2 . 179.09(4) yes
C1 . N1 . C2 . 124.9(3) yes
C1 . N1 . C21 . 118.4(3) yes
C2 . N1 . C21 . 116.4(3) yes
C1 . N2 . C10 . 124.3(3) yes
C1 . N2 . C22 . 118.3(3) yes
C10 . N2 . C22 . 117.4(3) yes
C70 . N3 . C71 . 169.6(4) yes
Ru1 . P1 . C21 . 99.94(12) yes
Ru1 . P1 . C31 . 122.85(13) yes
C21 . P1 . C31 . 103.77(17) yes
Ru1 . P1 . C41 . 120.70(13) yes
C21 . P1 . C41 . 99.54(17) yes
C31 . P1 . C41 . 105.52(17) yes
Ru1 . P2 . C22 . 99.12(12) yes
Ru1 . P2 . C51 . 121.32(14) yes
C22 . P2 . C51 . 103.00(18) yes
Ru1 . P2 . C61 . 116.78(12) yes
C22 . P2 . C61 . 104.06(17) yes
C51 . P2 . C61 . 109.29(19) yes
N2 . C1 . N1 . 115.8(3) yes
N2 . C1 . Ru1 . 122.0(2) yes
N1 . C1 . Ru1 . 122.2(2) yes
N1 . C2 . C3 . 123.3(3) yes
N1 . C2 . C11 . 116.9(3) yes
C3 . C2 . C11 . 119.8(3) yes
C2 . C3 . C4 . 119.8(4) yes
C2 . C3 . H31 . 120.4 no
C4 . C3 . H31 . 119.9 no
C3 . C4 . C5 . 121.4(4) yes
C3 . C4 . H41 . 118.3 no
C5 . C4 . H41 . 120.3 no
C4 . C5 . C6 . 120.4(3) yes
C4 . C5 . H51 . 120.2 no
C6 . C5 . H51 . 119.4 no
C5 . C6 . C7 . 122.9(3) yes
C5 . C6 . C11 . 118.3(3) yes
C7 . C6 . C11 . 118.8(3) yes
C6 . C7 . C8 . 120.2(4) yes
C6 . C7 . H71 . 118.8 no
C8 . C7 . H71 . 120.9 no
C7 . C8 . C9 . 121.9(4) yes
C7 . C8 . H81 . 119.7 no
C9 . C8 . H81 . 118.4 no
C8 . C9 . C10 . 119.3(4) yes
C8 . C9 . H91 . 120.4 no
C10 . C9 . H91 . 120.3 no
N2 . C10 . C9 . 122.9(3) yes
N2 . C10 . C11 . 117.2(3) yes
C9 . C10 . C11 . 119.9(3) yes
C6 . C11 . C10 . 119.8(3) yes
C6 . C11 . C2 . 120.3(3) yes
C10 . C11 . C2 . 119.9(3) yes
N1 . C21 . P1 . 110.9(2) yes
N1 . C21 . H211 . 108.8 no
P1 . C21 . H211 . 108.4 no
N1 . C21 . H212 . 108.6 no
P1 . C21 . H212 . 110.5 no
H211 . C21 . H212 . 109.5 no
P2 . C22 . N2 . 110.1(2) yes
P2 . C22 . H221 . 110.1 no
N2 . C22 . H221 . 108.1 no
P2 . C22 . H222 . 109.7 no
N2 . C22 . H222 . 109.8 no
H221 . C22 . H222 . 109.0 no
P1 . C31 . C32 . 112.9(3) yes
P1 . C31 . C36 . 110.0(3) yes
C32 . C31 . C36 . 111.0(3) yes
P1 . C31 . H311 . 107.5 no
C32 . C31 . H311 . 108.0 no
C36 . C31 . H311 . 107.2 no
C31 . C32 . C33 . 111.2(3) yes
C31 . C32 . H321 . 108.6 no
C33 . C32 . H321 . 109.1 no
C31 . C32 . H322 . 110.1 no
C33 . C32 . H322 . 109.1 no
H321 . C32 . H322 . 108.8 no
C32 . C33 . C34 . 110.9(4) yes
C32 . C33 . H331 . 107.9 no
C34 . C33 . H331 . 109.0 no
C32 . C33 . H332 . 109.9 no
C34 . C33 . H332 . 110.3 no
H331 . C33 . H332 . 108.8 no
C33 . C34 . C35 . 110.5(4) yes
C33 . C34 . H341 . 108.9 no
C35 . C34 . H341 . 109.2 no
C33 . C34 . H342 . 109.9 no
C35 . C34 . H342 . 109.8 no
H341 . C34 . H342 . 108.5 no
C34 . C35 . C36 . 111.6(4) yes
C34 . C35 . H351 . 108.5 no
C36 . C35 . H351 . 108.9 no
C34 . C35 . H352 . 109.3 no
C36 . C35 . H352 . 109.2 no
H351 . C35 . H352 . 109.3 no
C31 . C36 . C35 . 111.7(3) yes
C31 . C36 . H361 . 109.2 no
C35 . C36 . H361 . 110.0 no
C31 . C36 . H362 . 107.9 no
C35 . C36 . H362 . 109.6 no
H361 . C36 . H362 . 108.4 no
P1 . C41 . C42 . 114.2(3) yes
P1 . C41 . C46 . 113.9(3) yes
C42 . C41 . C46 . 111.1(3) yes
P1 . C41 . H411 . 104.7 no
C42 . C41 . H411 . 106.4 no
C46 . C41 . H411 . 105.6 no
C41 . C42 . C43 . 111.2(4) yes
C41 . C42 . H421 . 109.0 no
C43 . C42 . H421 . 109.3 no
C41 . C42 . H422 . 109.4 no
C43 . C42 . H422 . 108.5 no
H421 . C42 . H422 . 109.5 no
C42 . C43 . C44 . 111.1(4) yes
C42 . C43 . H431 . 108.5 no
C44 . C43 . H431 . 109.5 no
C42 . C43 . H432 . 109.1 no
C44 . C43 . H432 . 108.7 no
H431 . C43 . H432 . 110.0 no
C43 . C44 . C45 . 111.4(4) yes
C43 . C44 . H441 . 109.5 no
C45 . C44 . H441 . 108.8 no
C43 . C44 . H442 . 109.4 no
C45 . C44 . H442 . 108.7 no
H441 . C44 . H442 . 108.9 no
C44 . C45 . C46 . 112.0(4) yes
C44 . C45 . H451 . 108.6 no
C46 . C45 . H451 . 109.2 no
C44 . C45 . H452 . 109.3 no
C46 . C45 . H452 . 108.9 no
H451 . C45 . H452 . 108.7 no
C45 . C46 . C41 . 110.7(3) yes
C45 . C46 . H461 . 109.0 no
C41 . C46 . H461 . 109.5 no
C45 . C46 . H462 . 109.4 no
C41 . C46 . H462 . 108.4 no
H461 . C46 . H462 . 109.8 no
P2 . C51 . C52 . 120.4(3) yes
P2 . C51 . C56 . 113.2(3) yes
C52 . C51 . C56 . 115.4(4) yes
P2 . C51 . H511 . 102.5 no
C52 . C51 . H511 . 100.0 no
C56 . C51 . H511 . 100.9 no
C51 . C52 . C53 . 112.5(4) yes
C51 . C52 . H521 . 106.6 no
C53 . C52 . H521 . 108.6 no
C51 . C52 . H522 . 109.7 no
C53 . C52 . H522 . 109.2 no
H521 . C52 . H522 . 110.2 no
C52 . C53 . C54 . 114.6(4) yes
C52 . C53 . H531 . 107.8 no
C54 . C53 . H531 . 108.8 no
C52 . C53 . H532 . 107.7 no
C54 . C53 . H532 . 108.2 no
H531 . C53 . H532 . 109.7 no
C53 . C54 . C55 . 115.7(4) yes
C53 . C54 . H541 . 106.1 no
C55 . C54 . H541 . 104.7 no
C53 . C54 . H542 . 110.5 no
C55 . C54 . H542 . 111.3 no
H541 . C54 . H542 . 107.8 no
C54 . C55 . C56 . 117.0(4) yes
C54 . C55 . H551 . 111.0 no
C56 . C55 . H551 . 110.7 no
C54 . C55 . H552 . 104.7 no
C56 . C55 . H552 . 104.6 no
H551 . C55 . H552 . 108.1 no
C51 . C56 . C55 . 114.5(4) yes
C51 . C56 . H561 . 105.0 no
C55 . C56 . H561 . 106.1 no
C51 . C56 . H562 . 110.6 no
C55 . C56 . H562 . 111.5 no
H561 . C56 . H562 . 108.8 no
P2 . C61 . C62 . 112.4(3) yes
P2 . C61 . C66 . 119.1(3) yes
C62 . C61 . C66 . 109.4(3) yes
P2 . C61 . H611 . 104.1 no
C62 . C61 . H611 . 105.2 no
C66 . C61 . H611 . 105.3 no
C61 . C62 . C63 . 110.1(3) yes
C61 . C62 . H621 . 107.8 no
C63 . C62 . H621 . 109.4 no
C61 . C62 . H622 . 111.1 no
C63 . C62 . H622 . 109.9 no
H621 . C62 . H622 . 108.4 no
C62 . C63 . C64 . 111.1(4) yes
C62 . C63 . H631 . 108.9 no
C64 . C63 . H631 . 108.8 no
C62 . C63 . H632 . 109.7 no
C64 . C63 . H632 . 109.0 no
H631 . C63 . H632 . 109.2 no
C63 . C64 . C65 . 111.6(4) yes
C63 . C64 . H641 . 109.7 no
C65 . C64 . H641 . 109.2 no
C63 . C64 . H642 . 108.1 no
C65 . C64 . H642 . 108.8 no
H641 . C64 . H642 . 109.5 no
C64 . C65 . C66 . 112.3(4) yes
C64 . C65 . H651 . 109.0 no
C66 . C65 . H651 . 108.9 no
C64 . C65 . H652 . 108.4 no
C66 . C65 . H652 . 108.5 no
H651 . C65 . H652 . 109.7 no
C61 . C66 . C65 . 110.6(4) yes
C61 . C66 . H661 . 109.4 no
C65 . C66 . H661 . 108.2 no
C61 . C66 . H662 . 109.5 no
C65 . C66 . H662 . 110.1 no
H661 . C66 . H662 . 109.0 no
Ru1 . C70 . N3 . 177.1(4) yes
N3 . C71 . C72 . 118.7(4) yes
N3 . C71 . C76 . 118.2(4) yes
C72 . C71 . C76 . 123.1(4) yes
C71 . C72 . C73 . 116.4(5) yes
C71 . C72 . C77 . 121.4(4) yes
C73 . C72 . C77 . 122.2(5) yes
C72 . C73 . C74 . 121.7(5) yes
C72 . C73 . H731 . 118.5 no
C74 . C73 . H731 . 119.8 no
C73 . C74 . C75 . 119.3(4) yes
C73 . C74 . C78 . 119.9(6) yes
C75 . C74 . C78 . 120.8(6) yes
C74 . C75 . C76 . 121.8(5) yes
C74 . C75 . H751 . 119.3 no
C76 . C75 . H751 . 118.9 no
C71 . C76 . C75 . 117.6(5) yes
C71 . C76 . C79 . 120.8(4) yes
C75 . C76 . C79 . 121.7(5) yes
C72 . C77 . H771 . 110.3 no
C72 . C77 . H772 . 110.2 no
H771 . C77 . H772 . 109.3 no
C72 . C77 . H773 . 109.8 no
H771 . C77 . H773 . 109.0 no
H772 . C77 . H773 . 108.3 no
C74 . C78 . H781 . 110.3 no
C74 . C78 . H782 . 110.5 no
H781 . C78 . H782 . 108.9 no
C74 . C78 . H783 . 109.7 no
H781 . C78 . H783 . 108.9 no
H782 . C78 . H783 . 108.6 no
C76 . C79 . H791 . 110.1 no
C76 . C79 . H792 . 109.1 no
H791 . C79 . H792 . 109.1 no
C76 . C79 . H793 . 109.9 no
H791 . C79 . H793 . 109.4 no
H792 . C79 . H793 . 109.1 no
C81 . C80 . H801 . 112.2 no
C81 . C80 . H802 . 108.3 no
H801 . C80 . H802 . 109.9 no
C81 . C80 . H803 . 107.7 no
H801 . C80 . H803 . 110.1 no
H802 . C80 . H803 . 108.5 no
C80 . C81 . C82 . 108.8(6) yes
C80 . C81 . H811 . 109.8 no
C82 . C81 . H811 . 108.1 no
C80 . C81 . H812 . 112.1 no
C82 . C81 . H812 . 109.5 no
H811 . C81 . H812 . 108.5 no
C82 2_655 C82 . C81 . 107.5(8) yes
C82 2_655 C82 . H821 . 112.8 no
C81 . C82 . H821 . 112.9 no
C82 2_655 C82 . H822 . 111.1 no
C81 . C82 . H822 . 108.5 no
H821 . C82 . H822 . 104.0 no


_iucr_refine_instruction_details_constraints 
;
#
# Punched on 27/09/11 at 09:41:22
#
#LIST     12                                                                    
BLOCK SCALE X'S, U'S 
RIDE C   (   3,X'S) H   (  31,X'S) 
RIDE C   (   4,X'S) H   (  41,X'S) 
RIDE C   (   5,X'S) H   (  51,X'S) 
RIDE C   (   7,X'S) H   (  71,X'S) 
RIDE C   (   8,X'S) H   (  81,X'S) 
RIDE C   (   9,X'S) H   (  91,X'S) 
RIDE C   (  21,X'S) H   ( 211,X'S) H   ( 212,X'S) 
RIDE C   (  22,X'S) H   ( 221,X'S) H   ( 222,X'S) 
RIDE C   (  31,X'S) H   ( 311,X'S) 
RIDE C   (  32,X'S) H   ( 321,X'S) H   ( 322,X'S) 
RIDE C   (  33,X'S) H   ( 331,X'S) H   ( 332,X'S) 
RIDE C   (  34,X'S) H   ( 341,X'S) H   ( 342,X'S) 
RIDE C   (  35,X'S) H   ( 351,X'S) H   ( 352,X'S) 
RIDE C   (  36,X'S) H   ( 361,X'S) H   ( 362,X'S) 
RIDE C   (  41,X'S) H   ( 411,X'S) 
RIDE C   (  42,X'S) H   ( 421,X'S) H   ( 422,X'S) 
RIDE C   (  43,X'S) H   ( 431,X'S) H   ( 432,X'S) 
RIDE C   (  44,X'S) H   ( 441,X'S) H   ( 442,X'S) 
RIDE C   (  45,X'S) H   ( 451,X'S) H   ( 452,X'S) 
RIDE C   (  46,X'S) H   ( 461,X'S) H   ( 462,X'S) 
RIDE C   (  51,X'S) H   ( 511,X'S) 
RIDE C   (  52,X'S) H   ( 521,X'S) H   ( 522,X'S) 
RIDE C   (  53,X'S) H   ( 531,X'S) H   ( 532,X'S) 
RIDE C   (  54,X'S) H   ( 541,X'S) H   ( 542,X'S) 
RIDE C   (  55,X'S) H   ( 551,X'S) H   ( 552,X'S) 
RIDE C   (  56,X'S) H   ( 561,X'S) H   ( 562,X'S) 
RIDE C   (  61,X'S) H   ( 611,X'S) 
RIDE C   (  62,X'S) H   ( 621,X'S) H   ( 622,X'S) 
RIDE C   (  63,X'S) H   ( 631,X'S) H   ( 632,X'S) 
RIDE C   (  64,X'S) H   ( 641,X'S) H   ( 642,X'S) 
RIDE C   (  65,X'S) H   ( 651,X'S) H   ( 652,X'S) 
RIDE C   (  66,X'S) H   ( 661,X'S) H   ( 662,X'S) 
RIDE C   (  73,X'S) H   ( 731,X'S) 
RIDE C   (  75,X'S) H   ( 751,X'S) 
RIDE C   (  77,X'S) H   ( 771,X'S) H   ( 772,X'S) H   ( 773,X'S) 
RIDE C   (  78,X'S) H   ( 781,X'S) H   ( 782,X'S) H   ( 783,X'S) 
RIDE C   (  79,X'S) H   ( 791,X'S) H   ( 792,X'S) H   ( 793,X'S) 
RIDE C   (  80,X'S) H   ( 801,X'S) H   ( 802,X'S) H   ( 803,X'S) 
RIDE C   (  81,X'S) H   ( 811,X'S) H   ( 812,X'S) 
RIDE C   (  82,X'S) H   ( 821,X'S) H   ( 822,X'S) 
END                                                                             
;


_iucr_refine_instruction_details_restraints 
;
#
# Punched on 27/09/11 at 09:41:22
#
#LIST     16                                                                    
NO 
REM   HREST   START (DO NOT REMOVE THIS LINE) 
REM   HREST   END (DO NOT REMOVE THIS LINE) 
END                                                                             
;


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

data_CMA002
_database_code_depnum_ccdc_archive 'CCDC 1039761'
_audit_update_record             
;
2015-09-11 deposited with the CCDC.
2015-10-14 downloaded from the CCDC.
;
_audit_creation_date             14-03-08
_audit_creation_method           CRYSTALS_ver_14.23

_oxford_structure_analysis_title 'CMA002 At 19:26 on 7/ 3'
_chemical_name_systematic        ?
_chemical_melting_point          ?

# Hand-made tables can be put in the cif. The number of columns 
# is set in the loop header. 
# The contants of each column can either be a piece of text 
# without any spaces (eg a number) or other text enclosed in " " 
# Remove the leading # in the following example 

#geom_extra_table_head_A 
#; 
#Table 2. 
#Molecular parameters deviating most from MOGUL averages 
#; 
# 
#loop_ 
#_geom_extra_tableA_col_1 
#_geom_extra_tableA_col_2 
#_geom_extra_tableA_col_3 
#_geom_extra_tableA_col_4 
# 
#Parameter "Observed Value" "MOGUL Value" "MOGUL e.s.d" 
#N5-C6-C4 129 124 "7 (\%)" 
#C3-O10-C2 105 109 "2 (\%)" 
#C6-O7 1.25 1.22 ".02 (\%A)" 
# 

_exptl_special_details           
; 
 The crystal was 
placed in the cold stream of an Oxford 
Cryosystems open-flow nitrogen cryostat (Cosier & 
Glazer, 1986) with a nominal stability of 0.1K. 
 
Cosier, J. & Glazer, A.M., 1986. J. Appl. Cryst. 105-107. 
;
_refine_special_details          
; 
? 
;
#--------------------------------------------------------------- 
# _oxford_ data items, April 2010: 
# There is some uncertainty about the correct way of forming local data 
# names, e.g. 

# _atom_site_special_shape_oxford 
# or 
# _oxford_atom_site_special_shape 

# see: 
# http://www.iucr.org/resources/cif/spec/version1.1/semantics#namespace 

# A reserved prefix, e.g. foo, must be used in the following way 
# " If the data file contains items defined in a DDL1 dictionary, the 
# local data names assigned under the reserved prefix must contain it as 
# their first component, e.g. _foo_atom_site_my_item. " 

# However, this seems to say the opposite: 
# http://www.iucr.org/__data/iucr/cif/standard/cifstd8.html 

# According to advice from the IUCr, CRYSTALS is correct 
#--------------------------------------------------------------- 
# End of 'script/refcif.dat' 
#end of refcif 
_cell_length_a                   14.8173(4)
_cell_length_b                   14.9752(4)
_cell_length_c                   24.0480(6)
_cell_angle_alpha                89.7761(16)
_cell_angle_beta                 89.3856(19)
_cell_angle_gamma                87.7982(12)
_cell_volume                     5331.8(2)

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1 '
_symmetry_space_group_name_Hall  ?
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Cl 0.1484 0.1585 11.4604 0.0104 7.1964 1.1662 6.2556 18.5194 1.6455 47.7784
-9.5574 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
P 0.1023 0.0942 6.4345 1.9067 4.1791 27.1570 1.7800 0.5260 1.4908 68.1645
1.1149 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Ru -1.2594 0.8363 19.2674 0.8085 12.9182 8.4347 4.8634 24.7997 1.5676 94.2928
5.3787 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            4

# Given Formula = C56 H57 Cl7 N2 P2 Ru2 
# Dc =      1.58 Fooo =   2576.00 Mu =     10.18 M =   2540.68
# Found Formula = C56 H57 Cl7 N2 P2 Ru2 
# Dc =      1.58 FOOO =   2576.00 Mu =     10.18 M =   2540.69

_chemical_formula_sum            'C56 H57 Cl7 N2 P2 Ru2'
_chemical_formula_moiety         'C55 H56 Cl4 N2 P2 Ru2, C1 H1 Cl3'
_chemical_compound_source        'Research School of Chemistry'
_chemical_formula_weight         1270.34


_cell_measurement_reflns_used    234178
_cell_measurement_theta_min      2.55
_cell_measurement_theta_max      26
_cell_measurement_temperature    200

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_min          0.110
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_max          0.200

_exptl_crystal_density_diffrn    1.582
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             2576
_exptl_absorpt_coefficient_mu    1.018

# Absorption correction 

_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.808
_exptl_absorpt_correction_T_max  0.914
_exptl_absorpt_process_details   
;
multi-scan from symmetry-related measurements 
 Sortav (Blessing 1995)
;

# For a Kappa CCD, set Tmin to 1.0 and 
# Tmax to the ratio of max:min frame scales in scale_all.log 
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_method       ω

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'COLLECT (Nonius, 2001).'
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'Ortep-3 for windows (Farrugia, 1997)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        ?

_diffrn_ambient_temperature      200
_diffrn_reflns_number            83082
_reflns_number_total             18877
_diffrn_reflns_av_R_equivalents  0.077
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 18877 
# Theoretical number of reflections is about 38294 


_diffrn_reflns_theta_min         2.557
_diffrn_reflns_theta_max         25.172
_diffrn_measured_fraction_theta_max 0.987

_diffrn_reflns_theta_full        25.172
_diffrn_measured_fraction_theta_full 0.987


_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_reflns_limit_h_min              -17
_reflns_limit_h_max              17
_reflns_limit_k_min              -17
_reflns_limit_k_max              17
_reflns_limit_l_min              0
_reflns_limit_l_max              28

_oxford_diffrn_Wilson_B_factor   3.49
_oxford_diffrn_Wilson_scale      70.23

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

_refine_diff_density_min         -2.22
_refine_diff_density_max         3.71


# The current dictionary definitions do not cover the 
# situation where the reflections used for refinement were 
# selected by a user-defined sigma threshold 


# The values actually used during refinement 
_oxford_reflns_threshold_expression_ref I>-10.0\s(I)
_refine_ls_number_reflns         18869
_refine_ls_number_restraints     78
_refine_ls_number_parameters     1241
_oxford_refine_ls_R_factor_ref   0.1534
_refine_ls_wR_factor_ref         0.2730
_refine_ls_goodness_of_fit_ref   0.9609
_refine_ls_shift/su_max          0.0039584
_refine_ls_shift/su_mean         0.0002221


# The values computed from all data 
_oxford_reflns_number_all        18869
_refine_ls_R_factor_all          0.1534
_refine_ls_wR_factor_all         0.2730

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                13227
_refine_ls_R_factor_gt           0.1155
_refine_ls_wR_factor_gt          0.2513

# choose from: rm (reference molecule of known chirality), 
# ad (anomolous dispersion - Flack), rmad (rm and ad), 
# syn (from synthesis), unk (unknown) or . (not applicable). 
_chemical_absolute_configuration .


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    noref # none, undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)] 
 where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)²]² 
 Ai are: 
 30.9 43.2 20.9 5.03 
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atoms attached to an atom.

# ..._refinement_flags_... 
# . no refinement constraints           S special position constraint on site
# G rigid group refinement of site      R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond)  P partial occupancy constraint


loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
Cl1 Cl -0.0889(2) 0.4381(2) 0.33820(15) 0.0557 1.0000 Uani . . . . . .
Cl2 Cl -0.0669(2) 0.2648(2) 0.25220(15) 0.0556 1.0000 Uani . . . . . .
Cl3 Cl -0.2474(2) 0.3824(2) 0.59596(16) 0.0574 1.0000 Uani . . . . . .
Cl4 Cl -0.2018(2) 0.2270(2) 0.69433(16) 0.0597 1.0000 Uani . . . . . .
Cl5 Cl 0.4062(3) 0.4329(2) 0.16245(18) 0.0688 1.0000 Uani . . . . . .
Cl6 Cl 0.4247(3) 0.2652(3) 0.25131(15) 0.0619 1.0000 Uani . . . . . .
Cl7 Cl 0.2449(2) 0.3797(2) -0.08977(16) 0.0591 1.0000 Uani . . . . . .
Cl8 Cl 0.2845(3) 0.2290(3) -0.19002(17) 0.0720 1.0000 Uani . . . . . .
Cl201 Cl 0.1927(6) 0.4579(5) 0.0916(4) 0.1496 1.0000 Uani . . . . . .
Cl202 Cl 0.2963(10) 0.5731(9) 0.0278(5) 0.2488 1.0000 Uani . . . . . .
Cl203 Cl 0.1111(9) 0.5414(9) 0.0029(4) 0.2508 1.0000 Uani . . . . . .
Cl301 Cl -0.2881(6) 0.6375(6) 0.3961(7) 0.2563 1.0000 Uani . . . . . .
Cl302 Cl -0.3222(6) 0.4613(6) 0.4092(7) 0.2689 1.0000 Uani . . . . . .
Cl303 Cl -0.2497(10) 0.549(2) 0.4884(5) 0.4261 1.0000 Uani . . . . . .
N1 N -0.1817(7) 0.1750(7) 0.4191(4) 0.0439 1.0000 Uani . . . . . .
N2 N -0.2318(8) 0.1374(7) 0.5096(5) 0.0500 1.0000 Uani . . . . . .
N101 N 0.3184(7) 0.1656(7) 0.0852(4) 0.0478 1.0000 Uani . . . . . .
N102 N 0.2674(7) 0.1295(7) -0.0057(4) 0.0452 1.0000 Uani . . . . . .
P1 P -0.0179(2) 0.2438(2) 0.38208(13) 0.0404 1.0000 Uani . . . . . .
P2 P -0.3493(2) 0.2000(2) 0.60023(14) 0.0435 1.0000 Uani . . . . . .
P101 P 0.4775(2) 0.2384(2) 0.12052(14) 0.0418 1.0000 Uani . . . . . .
P102 P 0.1480(2) 0.1890(2) -0.09295(14) 0.0451 1.0000 Uani . . . . . .
Ru1 Ru 0.03669(7) 0.33883(7) 0.31214(4) 0.0420 1.0000 Uani . . . . . .
Ru2 Ru -0.33534(8) 0.31197(7) 0.66744(5) 0.0475 1.0000 Uani . . . . . .
Ru101 Ru 0.53093(7) 0.33429(7) 0.18937(5) 0.0461 1.0000 Uani . . . . . .
Ru102 Ru 0.15064(8) 0.30817(8) -0.15606(5) 0.0531 1.0000 Uani . . . . . .
C1 C -0.2311(9) 0.2068(8) 0.4682(5) 0.0462 1.0000 Uani . . . . . .
C2 C -0.2102(9) 0.0953(9) 0.3962(5) 0.0471 1.0000 Uani . . . . . .
C3 C -0.2002(11) 0.0724(11) 0.3402(6) 0.0634 1.0000 Uani . U . . . .
C4 C -0.2297(11) -0.0115(10) 0.3228(5) 0.0589 1.0000 Uani . U . . . .
C5 C -0.2574(12) -0.0728(11) 0.3583(7) 0.0672 1.0000 Uani . U . . . .
C6 C -0.2670(9) -0.0528(9) 0.4156(5) 0.0464 1.0000 Uani . . . . . .
C7 C -0.2939(11) -0.1194(10) 0.4548(7) 0.0630 1.0000 Uani . . . . . .
C8 C -0.2932(10) -0.1002(10) 0.5093(7) 0.0589 1.0000 Uani . . . . . .
C9 C -0.2729(10) -0.0172(9) 0.5290(6) 0.0562 1.0000 Uani . . . . . .
C10 C -0.2500(8) 0.0524(8) 0.4924(5) 0.0447 1.0000 Uani . . . . . .
C11 C -0.2453(9) 0.0335(9) 0.4351(6) 0.0496 1.0000 Uani . . . . . .
C21 C -0.1448(9) 0.2442(8) 0.3829(5) 0.0463 1.0000 Uani . . . . . .
C22 C -0.2360(8) 0.1638(8) 0.5671(5) 0.0445 1.0000 Uani . . . . . .
C31 C 0.0070(9) 0.2764(8) 0.4545(5) 0.0457 1.0000 Uani . . . . . .
C32 C -0.0317(11) 0.3558(10) 0.4741(6) 0.0618 1.0000 Uani . . . . . .
C33 C -0.0185(13) 0.3826(11) 0.5275(8) 0.0779 1.0000 Uani . . . . . .
C34 C 0.0390(11) 0.3314(12) 0.5627(5) 0.0681 1.0000 Uani . . . . . .
C35 C 0.0774(10) 0.2521(10) 0.5427(6) 0.0608 1.0000 Uani . . . . . .
C36 C 0.0623(9) 0.2271(9) 0.4891(6) 0.0490 1.0000 Uani . . . . . .
C41 C 0.0139(9) 0.1240(8) 0.3775(6) 0.0466 1.0000 Uani . . . . . .
C42 C -0.0084(10) 0.0649(8) 0.4198(6) 0.0509 1.0000 Uani . . . . . .
C43 C 0.0085(11) -0.0273(9) 0.4110(7) 0.0596 1.0000 Uani . . . . . .
C44 C 0.0465(12) -0.0575(9) 0.3631(7) 0.0645 1.0000 Uani . . . . . .
C45 C 0.0692(11) 0.0003(10) 0.3213(7) 0.0674 1.0000 Uani . . . . . .
C46 C 0.0504(9) 0.0911(8) 0.3279(6) 0.0519 1.0000 Uani . . . . . .
C51 C -0.4199(9) 0.2310(10) 0.5406(6) 0.0528 1.0000 Uani . U . . . .
C52 C -0.4464(10) 0.1694(11) 0.5055(7) 0.0640 1.0000 Uani . U . . . .
C53 C -0.4956(11) 0.1944(13) 0.4557(7) 0.0733 1.0000 Uani . U . . . .
C54 C -0.5182(14) 0.2852(14) 0.4508(7) 0.0847 1.0000 Uani . U . . . .
C55 C -0.4903(13) 0.3442(11) 0.4876(6) 0.0715 1.0000 Uani . U . . . .
C56 C -0.4432(10) 0.3225(10) 0.5329(6) 0.0618 1.0000 Uani . U . . . .
C61 C -0.3958(9) 0.0964(7) 0.6269(5) 0.0409 1.0000 Uani . . . . . .
C62 C -0.4808(10) 0.0705(9) 0.6167(6) 0.0563 1.0000 Uani . . . . . .
C63 C -0.5102(12) -0.0070(11) 0.6398(8) 0.0768 1.0000 Uani . . . . . .
C64 C -0.4547(16) -0.0598(13) 0.6748(8) 0.0931 1.0000 Uani . . . . . .
C65 C -0.3717(13) -0.0340(10) 0.6852(6) 0.0658 1.0000 Uani . . . . . .
C66 C -0.3418(11) 0.0436(10) 0.6635(5) 0.0594 1.0000 Uani . . . . . .
C71 C 0.1780(9) 0.3233(12) 0.3397(8) 0.0704 1.0000 Uani . . . . . .
C72 C 0.1713(10) 0.2819(11) 0.2856(7) 0.0614 1.0000 Uani . . . . . .
C73 C 0.1349(11) 0.3282(13) 0.2414(8) 0.0760 1.0000 Uani . . . . . .
C74 C 0.1093(10) 0.4198(11) 0.2468(6) 0.0603 1.0000 Uani . . . . . .
C75 C 0.1143(9) 0.4640(9) 0.2983(7) 0.0583 1.0000 Uani . . . . . .
C76 C 0.1476(10) 0.4143(11) 0.3459(7) 0.0625 1.0000 Uani . . . . . .
C77 C 0.2214(13) 0.2727(17) 0.3874(11) 0.1191 1.0000 Uani . . . . . .
C78 C 0.1266(15) 0.287(2) 0.1857(10) 0.1312 1.0000 Uani . . . . . .
C79 C 0.0829(12) 0.5589(11) 0.3048(11) 0.1044 1.0000 Uani . . . . . .
C81 C -0.4700(10) 0.2911(10) 0.7085(6) 0.0557 1.0000 Uani . . . . . .
C82 C -0.4046(11) 0.2900(11) 0.7479(6) 0.0628 1.0000 Uani . . . . . .
C83 C -0.3452(12) 0.3608(12) 0.7558(6) 0.0702 1.0000 Uani . . . . . .
C84 C -0.3502(11) 0.4337(11) 0.7238(7) 0.0667 1.0000 Uani . . . . . .
C85 C -0.4119(10) 0.4412(9) 0.6787(6) 0.0541 1.0000 Uani . . . . . .
C86 C -0.4748(9) 0.3690(13) 0.6710(6) 0.0673 1.0000 Uani . . . . . .
C87 C -0.5371(14) 0.2269(14) 0.7033(9) 0.0996 1.0000 Uani . . . . . .
C88 C -0.2792(16) 0.3539(15) 0.8051(9) 0.1013 1.0000 Uani . . . . . .
C89 C -0.4138(13) 0.5231(13) 0.6432(8) 0.0874 1.0000 Uani . . . . . .
C101 C 0.2678(9) 0.1975(9) 0.0367(6) 0.0507 1.0000 Uani . . . . . .
C102 C 0.2929(9) 0.0857(8) 0.1074(6) 0.0497 1.0000 Uani . . . . . .
C103 C 0.3040(11) 0.0606(10) 0.1611(6) 0.0607 1.0000 Uani . . . . . .
C104 C 0.2829(12) -0.0270(12) 0.1812(8) 0.0790 1.0000 Uani . . . . . .
C105 C 0.2517(11) -0.0877(11) 0.1454(7) 0.0673 1.0000 Uani . . . . . .
C106 C 0.2408(9) -0.0674(9) 0.0875(6) 0.0555 1.0000 Uani . . . . . .
C107 C 0.2141(10) -0.1313(9) 0.0493(7) 0.0581 1.0000 Uani . . . . . .
C108 C 0.2097(10) -0.1106(9) -0.0055(6) 0.0564 1.0000 Uani . . . . . .
C109 C 0.2298(9) -0.0240(9) -0.0253(5) 0.0489 1.0000 Uani . . . . . .
C110 C 0.2509(8) 0.0415(8) 0.0111(5) 0.0427 1.0000 Uani . . . . . .
C111 C 0.2594(9) 0.0217(9) 0.0688(5) 0.0465 1.0000 Uani . . . . . .
C121 C 0.3528(9) 0.2328(8) 0.1199(5) 0.0458 1.0000 Uani . . . . . .
C122 C 0.2627(8) 0.1556(9) -0.0636(5) 0.0436 1.0000 Uani . . . . . .
C131 C 0.5024(8) 0.2699(9) 0.0495(6) 0.0457 1.0000 Uani . . . . . .
C132 C 0.5600(10) 0.2214(9) 0.0121(6) 0.0554 1.0000 Uani . . . . . .
C133 C 0.5697(11) 0.2467(10) -0.0423(6) 0.0628 1.0000 Uani . . . . . .
C134 C 0.5261(13) 0.3251(14) -0.0621(7) 0.0874 1.0000 Uani . . . . . .
C135 C 0.4734(13) 0.3755(11) -0.0257(7) 0.0770 1.0000 Uani . . . . . .
C136 C 0.4624(10) 0.3492(9) 0.0275(6) 0.0562 1.0000 Uani . . . . . .
C141 C 0.5124(9) 0.1198(8) 0.1273(6) 0.0459 1.0000 Uani . . . . . .
C142 C 0.5458(10) 0.0863(9) 0.1758(6) 0.0551 1.0000 Uani . . . . . .
C143 C 0.5621(12) -0.0016(9) 0.1849(7) 0.0673 1.0000 Uani . . . . . .
C144 C 0.5479(11) -0.0619(10) 0.1431(7) 0.0647 1.0000 Uani . . . . . .
C145 C 0.5169(11) -0.0312(9) 0.0932(8) 0.0657 1.0000 Uani . . . . . .
C146 C 0.4981(10) 0.0587(9) 0.0849(6) 0.0523 1.0000 Uani . . . . . .
C151 C 0.0774(8) 0.2029(7) -0.0292(5) 0.0516 1.0000 Uani D . . . . .
C152 C 0.0441(9) 0.1330(8) -0.0009(4) 0.0535 1.0000 Uani D . . . . .
C153 C 0.0008(10) 0.1417(10) 0.0486(5) 0.0649 1.0000 Uani D . . . . .
C154 C -0.0114(10) 0.2240(9) 0.0711(6) 0.0724 1.0000 Uani D . . . . .
C155 C 0.0173(11) 0.2963(9) 0.0427(5) 0.0705 1.0000 Uani D . . . . .
C156 C 0.0632(9) 0.2846(8) -0.0061(5) 0.0610 1.0000 Uani D . . . . .
C161 C 0.1049(10) 0.0909(9) -0.1274(5) 0.0525 1.0000 Uani . . . . . .
C162 C 0.1634(12) 0.0375(11) -0.1606(6) 0.0696 1.0000 Uani . . . . . .
C163 C 0.1289(17) -0.0355(11) -0.1885(7) 0.0857 1.0000 Uani . . . . . .
C164 C 0.0381(16) -0.0523(12) -0.1861(7) 0.0816 1.0000 Uani . . . . . .
C165 C -0.0195(16) 0.0008(12) -0.1559(8) 0.0894 1.0000 Uani . . . . . .
C166 C 0.0150(13) 0.0719(10) -0.1262(7) 0.0681 1.0000 Uani . . . . . .
C171 C 0.6729(9) 0.3156(12) 0.1609(8) 0.0698 1.0000 Uani . . . . . .
C172 C 0.6424(10) 0.4063(11) 0.1520(7) 0.0655 1.0000 Uani . . . . . .
C173 C 0.6107(10) 0.4574(9) 0.1960(5) 0.0506 1.0000 Uani . . . . . .
C174 C 0.6068(11) 0.4166(9) 0.2504(6) 0.0551 1.0000 Uani . . . . . .
C175 C 0.6310(10) 0.3267(10) 0.2593(7) 0.0602 1.0000 Uani . . . . . .
C176 C 0.6652(10) 0.2782(10) 0.2152(8) 0.0672 1.0000 Uani . . . . . .
C177 C 0.7176(11) 0.2618(15) 0.1141(9) 0.0978 1.0000 Uani . . . . . .
C178 C 0.5807(12) 0.5545(11) 0.1875(8) 0.0743 1.0000 Uani . . . . . .
C179 C 0.6206(14) 0.2848(13) 0.3158(7) 0.0836 1.0000 Uani . . . . . .
C181 C 0.0020(11) 0.3316(13) -0.1570(7) 0.0740 1.0000 Uani . . . . . .
C182 C 0.0404(11) 0.4130(11) -0.1493(6) 0.0645 1.0000 Uani . U . . . .
C183 C 0.1042(11) 0.4452(9) -0.1870(7) 0.0619 1.0000 Uani . . . . . .
C184 C 0.1304(13) 0.3904(15) -0.2329(8) 0.0868 1.0000 Uani . U . . . .
C185 C 0.0950(14) 0.2996(12) -0.2390(6) 0.0777 1.0000 Uani . . . . . .
C186 C 0.0289(12) 0.2795(10) -0.2031(6) 0.0629 1.0000 Uani . U . . . .
C187 C -0.0745(12) 0.2990(15) -0.1180(8) 0.0905 1.0000 Uani . . . . . .
C188 C 0.1409(13) 0.5354(12) -0.1761(13) 0.1255 1.0000 Uani . . . . . .
C189 C 0.125(2) 0.242(2) -0.2877(9) 0.1719 1.0000 Uani . . . . . .
C201 C 0.2183(17) 0.5003(16) 0.0251(12) 0.1160 1.0000 Uani . . . . . .
C301 C -0.2518(14) 0.5380(15) 0.4235(10) 0.0972 1.0000 Uani . . . . . .
H11 H -0.2009 0.2579 0.4826 0.0560 1.0000 Uiso . . . . . .
H12 H -0.2929 0.2237 0.4583 0.0559 1.0000 Uiso . . . . . .
H31 H -0.1746 0.1116 0.3147 0.0759 1.0000 Uiso . . . . . .
H41 H -0.2300 -0.0235 0.2847 0.0711 1.0000 Uiso . . . . . .
H51 H -0.2690 -0.1298 0.3459 0.0799 1.0000 Uiso . . . . . .
H71 H -0.3110 -0.1750 0.4431 0.0751 1.0000 Uiso . . . . . .
H81 H -0.3074 -0.1447 0.5346 0.0710 1.0000 Uiso . . . . . .
H91 H -0.2747 -0.0068 0.5673 0.0680 1.0000 Uiso . . . . . .
H211 H -0.1668 0.3024 0.3959 0.0549 1.0000 Uiso . . . . . .
H212 H -0.1652 0.2350 0.3455 0.0549 1.0000 Uiso . . . . . .
H221 H -0.2128 0.1135 0.5885 0.0540 1.0000 Uiso . . . . . .
H222 H -0.1964 0.2137 0.5710 0.0540 1.0000 Uiso . . . . . .
H321 H -0.0682 0.3914 0.4506 0.0738 1.0000 Uiso . . . . . .
H331 H -0.0461 0.4355 0.5410 0.0930 1.0000 Uiso . . . . . .
H341 H 0.0506 0.3501 0.5985 0.0821 1.0000 Uiso . . . . . .
H351 H 0.1134 0.2159 0.5655 0.0719 1.0000 Uiso . . . . . .
H361 H 0.0906 0.1751 0.4760 0.0590 1.0000 Uiso . . . . . .
H421 H -0.0342 0.0857 0.4530 0.0610 1.0000 Uiso . . . . . .
H431 H -0.0069 -0.0680 0.4384 0.0720 1.0000 Uiso . . . . . .
H441 H 0.0574 -0.1184 0.3581 0.0780 1.0000 Uiso . . . . . .
H451 H 0.0964 -0.0210 0.2889 0.0819 1.0000 Uiso . . . . . .
H461 H 0.0625 0.1301 0.2988 0.0610 1.0000 Uiso . . . . . .
H521 H -0.4339 0.1080 0.5129 0.0758 1.0000 Uiso . . . . . .
H531 H -0.5108 0.1533 0.4290 0.0879 1.0000 Uiso . . . . . .
H541 H -0.5534 0.3066 0.4211 0.1011 1.0000 Uiso . . . . . .
H551 H -0.5050 0.4044 0.4814 0.0861 1.0000 Uiso . . . . . .
H561 H -0.4268 0.3659 0.5580 0.0741 1.0000 Uiso . . . . . .
H621 H -0.5184 0.1049 0.5945 0.0670 1.0000 Uiso . . . . . .
H631 H -0.5683 -0.0245 0.6323 0.0921 1.0000 Uiso . . . . . .
H641 H -0.4757 -0.1120 0.6901 0.1110 1.0000 Uiso . . . . . .
H651 H -0.3345 -0.0690 0.7077 0.0790 1.0000 Uiso . . . . . .
H661 H -0.2844 0.0616 0.6722 0.0700 1.0000 Uiso . . . . . .
H721 H 0.1803 0.2173 0.2829 0.0741 1.0000 Uiso . . . . . .
H741 H 0.0742 0.4487 0.2167 0.0729 1.0000 Uiso . . . . . .
H761 H 0.1412 0.4392 0.3833 0.0720 1.0000 Uiso . . . . . .
H771 H 0.1960 0.2951 0.4223 0.1790 1.0000 Uiso . . . . . .
H772 H 0.2850 0.2813 0.3869 0.1790 1.0000 Uiso . . . . . .
H773 H 0.2097 0.2106 0.3842 0.1790 1.0000 Uiso . . . . . .
H781 H 0.0712 0.3097 0.1691 0.1940 1.0000 Uiso . . . . . .
H782 H 0.1764 0.3046 0.1625 0.1940 1.0000 Uiso . . . . . .
H783 H 0.1262 0.2245 0.1890 0.1940 1.0000 Uiso . . . . . .
H791 H 0.0423 0.5634 0.3365 0.1510 1.0000 Uiso . . . . . .
H792 H 0.1340 0.5947 0.3119 0.1509 1.0000 Uiso . . . . . .
H793 H 0.0528 0.5786 0.2723 0.1510 1.0000 Uiso . . . . . .
H821 H -0.3928 0.2347 0.7691 0.0759 1.0000 Uiso . . . . . .
H841 H -0.3009 0.4746 0.7252 0.0802 1.0000 Uiso . . . . . .
H861 H -0.5133 0.3686 0.6379 0.0801 1.0000 Uiso . . . . . .
H871 H -0.5486 0.2160 0.6649 0.1510 1.0000 Uiso . . . . . .
H872 H -0.5920 0.2481 0.7213 0.1510 1.0000 Uiso . . . . . .
H873 H -0.5168 0.1713 0.7208 0.1510 1.0000 Uiso . . . . . .
H881 H -0.2245 0.3826 0.7952 0.1481 1.0000 Uiso . . . . . .
H882 H -0.3062 0.3811 0.8374 0.1480 1.0000 Uiso . . . . . .
H883 H -0.2653 0.2910 0.8127 0.1481 1.0000 Uiso . . . . . .
H891 H -0.4556 0.5178 0.6136 0.1331 1.0000 Uiso . . . . . .
H892 H -0.4319 0.5742 0.6662 0.1330 1.0000 Uiso . . . . . .
H893 H -0.3539 0.5324 0.6285 0.1331 1.0000 Uiso . . . . . .
H1011 H 0.2974 0.2487 0.0211 0.0610 1.0000 Uiso . . . . . .
H1012 H 0.2066 0.2153 0.0476 0.0610 1.0000 Uiso . . . . . .
H1031 H 0.3265 0.1015 0.1859 0.0740 1.0000 Uiso . . . . . .
H1041 H 0.2913 -0.0417 0.2187 0.0940 1.0000 Uiso . . . . . .
H1051 H 0.2371 -0.1440 0.1585 0.0810 1.0000 Uiso . . . . . .
H1071 H 0.1991 -0.1880 0.0614 0.0688 1.0000 Uiso . . . . . .
H1081 H 0.1939 -0.1535 -0.0310 0.0680 1.0000 Uiso . . . . . .
H1091 H 0.2278 -0.0119 -0.0627 0.0578 1.0000 Uiso . . . . . .
H1211 H 0.3328 0.2215 0.1575 0.0551 1.0000 Uiso . . . . . .
H1212 H 0.3279 0.2896 0.1072 0.0549 1.0000 Uiso . . . . . .
H1221 H 0.2998 0.2066 -0.0679 0.0521 1.0000 Uiso . . . . . .
H1222 H 0.2883 0.1070 -0.0856 0.0518 1.0000 Uiso . . . . . .
H1321 H 0.5916 0.1702 0.0245 0.0659 1.0000 Uiso . . . . . .
H1331 H 0.6051 0.2123 -0.0668 0.0750 1.0000 Uiso . . . . . .
H1341 H 0.5332 0.3430 -0.0988 0.1049 1.0000 Uiso . . . . . .
H1351 H 0.4453 0.4280 -0.0384 0.0940 1.0000 Uiso . . . . . .
H1361 H 0.4269 0.3851 0.0510 0.0671 1.0000 Uiso . . . . . .
H1421 H 0.5579 0.1266 0.2040 0.0660 1.0000 Uiso . . . . . .
H1431 H 0.5820 -0.0218 0.2196 0.0801 1.0000 Uiso . . . . . .
H1441 H 0.5606 -0.1228 0.1485 0.0789 1.0000 Uiso . . . . . .
H1451 H 0.5074 -0.0707 0.0644 0.0800 1.0000 Uiso . . . . . .
H1461 H 0.4764 0.0791 0.0509 0.0629 1.0000 Uiso . . . . . .
H1521 H 0.0505 0.0774 -0.0157 0.0652 1.0000 Uiso . . . . . .
H1531 H -0.0200 0.0904 0.0651 0.0781 1.0000 Uiso . . . . . .
H1541 H -0.0395 0.2295 0.1062 0.0860 1.0000 Uiso . . . . . .
H1551 H 0.0045 0.3530 0.0579 0.0820 1.0000 Uiso . . . . . .
H1561 H 0.0858 0.3333 -0.0259 0.0739 1.0000 Uiso . . . . . .
H1621 H 0.2246 0.0505 -0.1637 0.0849 1.0000 Uiso . . . . . .
H1631 H 0.1677 -0.0737 -0.2092 0.1049 1.0000 Uiso . . . . . .
H1641 H 0.0159 -0.1013 -0.2043 0.0971 1.0000 Uiso . . . . . .
H1651 H -0.0808 -0.0094 -0.1555 0.1049 1.0000 Uiso . . . . . .
H1661 H -0.0254 0.1074 -0.1048 0.0831 1.0000 Uiso . . . . . .
H1721 H 0.6377 0.4303 0.1144 0.0780 1.0000 Uiso . . . . . .
H1741 H 0.5723 0.4485 0.2792 0.0660 1.0000 Uiso . . . . . .
H1761 H 0.6731 0.2127 0.2192 0.0790 1.0000 Uiso . . . . . .
H1771 H 0.6937 0.2023 0.1140 0.1459 1.0000 Uiso . . . . . .
H1772 H 0.7812 0.2567 0.1195 0.1459 1.0000 Uiso . . . . . .
H1773 H 0.7047 0.2900 0.0792 0.1459 1.0000 Uiso . . . . . .
H1781 H 0.5852 0.5876 0.2213 0.1129 1.0000 Uiso . . . . . .
H1782 H 0.6165 0.5811 0.1592 0.1130 1.0000 Uiso . . . . . .
H1783 H 0.5184 0.5575 0.1758 0.1129 1.0000 Uiso . . . . . .
H1791 H 0.6238 0.2207 0.3117 0.1270 1.0000 Uiso . . . . . .
H1792 H 0.6682 0.3027 0.3390 0.1271 1.0000 Uiso . . . . . .
H1793 H 0.5630 0.3028 0.3316 0.1270 1.0000 Uiso . . . . . .
H1821 H 0.0301 0.4447 -0.1141 0.0781 1.0000 Uiso . . . . . .
H1841 H 0.1836 0.4064 -0.2555 0.1039 1.0000 Uiso . . . . . .
H1861 H 0.0080 0.2180 -0.2042 0.0740 1.0000 Uiso . . . . . .
H1871 H -0.0896 0.2397 -0.1282 0.1349 1.0000 Uiso . . . . . .
H1872 H -0.1275 0.3392 -0.1212 0.1350 1.0000 Uiso . . . . . .
H1873 H -0.0538 0.2993 -0.0801 0.1351 1.0000 Uiso . . . . . .
H1881 H 0.1950 0.5423 -0.1980 0.1840 1.0000 Uiso . . . . . .
H1882 H 0.0967 0.5811 -0.1870 0.1839 1.0000 Uiso . . . . . .
H1883 H 0.1535 0.5413 -0.1376 0.1839 1.0000 Uiso . . . . . .
H1891 H 0.0689 0.2415 -0.3151 0.2450 1.0000 Uiso . . . . . .
H1892 H 0.1819 0.2736 -0.3059 0.2450 1.0000 Uiso . . . . . .
H1893 H 0.1417 0.1774 -0.2713 0.2450 1.0000 Uiso . . . . . .
H2011 H 0.2398 0.4508 0.0012 0.1400 1.0000 Uiso . . . . . .
H3011 H -0.1932 0.5167 0.4072 0.1350 1.0000 Uiso . . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.14636(8)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cl1 . Ru1 . 2.416(3) yes
Cl2 . Ru1 . 2.420(4) yes
Cl3 . Ru2 . 2.410(4) yes
Cl4 . Ru2 . 2.404(4) yes
Cl5 . Ru101 . 2.413(4) yes
Cl6 . Ru101 . 2.414(4) yes
Cl7 . Ru102 . 2.411(4) yes
Cl8 . Ru102 . 2.408(4) yes
Cl201 . C201 . 1.76(3) yes
Cl202 . C201 . 1.62(2) yes
Cl203 . C201 . 1.77(3) yes
Cl301 . C301 . 1.70(2) yes
Cl302 . C301 . 1.62(2) yes
Cl303 . C301 . 1.57(3) yes
N1 . C1 . 1.455(15) yes
N1 . C2 . 1.398(16) yes
N1 . C21 . 1.469(16) yes
N2 . C1 . 1.438(16) yes
N2 . C10 . 1.378(15) yes
N2 . C22 . 1.438(16) yes
N101 . C101 . 1.463(16) yes
N101 . C102 . 1.372(16) yes
N101 . C121 . 1.424(16) yes
N102 . C101 . 1.444(17) yes
N102 . C110 . 1.407(16) yes
N102 . C122 . 1.445(15) yes
P1 . Ru1 . 2.356(3) yes
P1 . C21 . 1.880(14) yes
P1 . C31 . 1.855(13) yes
P1 . C41 . 1.841(12) yes
P2 . Ru2 . 2.350(4) yes
P2 . C22 . 1.911(13) yes
P2 . C51 . 1.832(14) yes
P2 . C61 . 1.833(12) yes
P101 . Ru101 . 2.359(3) yes
P101 . C121 . 1.853(14) yes
P101 . C131 . 1.808(14) yes
P101 . C141 . 1.837(12) yes
P102 . Ru102 . 2.339(4) yes
P102 . C122 . 1.896(13) yes
P102 . C151 . 1.855(12) yes
P102 . C161 . 1.830(14) yes
Ru1 . C71 . 2.206(14) yes
Ru1 . C72 . 2.226(14) yes
Ru1 . C73 . 2.229(17) yes
Ru1 . C74 . 2.268(15) yes
Ru1 . C75 . 2.258(13) yes
Ru1 . C76 . 2.195(14) yes
Ru2 . C81 . 2.249(13) yes
Ru2 . C82 . 2.209(14) yes
Ru2 . C83 . 2.251(14) yes
Ru2 . C84 . 2.279(14) yes
Ru2 . C85 . 2.221(13) yes
Ru2 . C86 . 2.206(14) yes
Ru101 . C171 . 2.213(14) yes
Ru101 . C172 . 2.190(15) yes
Ru101 . C173 . 2.236(14) yes
Ru101 . C174 . 2.256(13) yes
Ru101 . C175 . 2.253(14) yes
Ru101 . C176 . 2.223(14) yes
Ru102 . C181 . 2.217(16) yes
Ru102 . C182 . 2.227(16) yes
Ru102 . C183 . 2.265(13) yes
Ru102 . C184 . 2.232(16) yes
Ru102 . C185 . 2.172(15) yes
Ru102 . C186 . 2.196(15) yes
C1 . H11 . 0.968 no
C1 . H12 . 0.973 no
C2 . C3 . 1.396(19) yes
C2 . C11 . 1.422(18) yes
C3 . C4 . 1.41(2) yes
C3 . H31 . 0.934 no
C4 . C5 . 1.33(2) yes
C4 . H41 . 0.933 no
C5 . C6 . 1.41(2) yes
C5 . H51 . 0.929 no
C6 . C7 . 1.43(2) yes
C6 . C11 . 1.426(18) yes
C7 . C8 . 1.34(2) yes
C7 . H71 . 0.925 no
C8 . C9 . 1.38(2) yes
C8 . H81 . 0.928 no
C9 . C10 . 1.411(18) yes
C9 . H91 . 0.933 no
C10 . C11 . 1.409(18) yes
C21 . H211 . 0.970 no
C21 . H212 . 0.965 no
C22 . H221 . 0.965 no
C22 . H222 . 0.973 no
C31 . C32 . 1.382(19) yes
C31 . C36 . 1.368(18) yes
C32 . C33 . 1.37(2) yes
C32 . H321 . 0.936 no
C33 . C34 . 1.41(2) yes
C33 . H331 . 0.934 no
C34 . C35 . 1.38(2) yes
C34 . H341 . 0.926 no
C35 . C36 . 1.369(19) yes
C35 . H351 . 0.927 no
C36 . H361 . 0.924 no
C41 . C42 . 1.390(18) yes
C41 . C46 . 1.389(19) yes
C42 . C43 . 1.410(18) yes
C42 . H421 . 0.931 no
C43 . C44 . 1.35(2) yes
C43 . H431 . 0.929 no
C44 . C45 . 1.37(2) yes
C44 . H441 . 0.928 no
C45 . C46 . 1.386(18) yes
C45 . H451 . 0.925 no
C46 . H461 . 0.930 no
C51 . C52 . 1.33(2) yes
C51 . C56 . 1.41(2) yes
C52 . C53 . 1.45(2) yes
C52 . H521 . 0.947 no
C53 . C54 . 1.39(3) yes
C53 . H531 . 0.927 no
C54 . C55 . 1.33(2) yes
C54 . H541 . 0.936 no
C55 . C56 . 1.33(2) yes
C55 . H551 . 0.931 no
C56 . H561 . 0.928 no
C61 . C62 . 1.356(19) yes
C61 . C66 . 1.415(19) yes
C62 . C63 . 1.37(2) yes
C62 . H621 . 0.918 no
C63 . C64 . 1.40(3) yes
C63 . H631 . 0.929 no
C64 . C65 . 1.33(3) yes
C64 . H641 . 0.925 no
C65 . C66 . 1.36(2) yes
C65 . H651 . 0.924 no
C66 . H661 . 0.928 no
C71 . C72 . 1.45(2) yes
C71 . C76 . 1.43(2) yes
C71 . C77 . 1.51(2) yes
C72 . C73 . 1.37(2) yes
C72 . H721 . 0.974 no
C73 . C74 . 1.42(2) yes
C73 . C78 . 1.48(3) yes
C74 . C75 . 1.41(2) yes
C74 . H741 . 0.985 no
C75 . C76 . 1.44(2) yes
C75 . C79 . 1.49(2) yes
C76 . H761 . 0.976 no
C77 . H771 . 0.972 no
C77 . H772 . 0.957 no
C77 . H773 . 0.955 no
C78 . H781 . 0.966 no
C78 . H782 . 0.965 no
C78 . H783 . 0.941 no
C79 . H791 . 0.967 no
C79 . H792 . 0.963 no
C79 . H793 . 0.946 no
C81 . C82 . 1.36(2) yes
C81 . C86 . 1.47(2) yes
C81 . C87 . 1.42(2) yes
C82 . C83 . 1.42(2) yes
C82 . H821 . 0.981 no
C83 . C84 . 1.33(2) yes
C83 . C88 . 1.54(3) yes
C84 . C85 . 1.43(2) yes
C84 . H841 . 0.972 no
C85 . C86 . 1.47(2) yes
C85 . C89 . 1.49(2) yes
C86 . H861 . 0.985 no
C87 . H871 . 0.958 no
C87 . H872 . 0.961 no
C87 . H873 . 0.970 no
C88 . H881 . 0.959 no
C88 . H882 . 0.956 no
C88 . H883 . 0.973 no
C89 . H891 . 0.955 no
C89 . H892 . 0.972 no
C89 . H893 . 0.967 no
C101 . H1011 . 0.970 no
C101 . H1012 . 0.968 no
C102 . C103 . 1.353(19) yes
C102 . C111 . 1.443(17) yes
C103 . C104 . 1.44(2) yes
C103 . H1031 . 0.931 no
C104 . C105 . 1.35(2) yes
C104 . H1041 . 0.938 no
C105 . C106 . 1.43(2) yes
C105 . H1051 . 0.931 no
C106 . C107 . 1.40(2) yes
C106 . C111 . 1.441(18) yes
C107 . C108 . 1.36(2) yes
C107 . H1071 . 0.930 no
C108 . C109 . 1.421(19) yes
C108 . H1081 . 0.927 no
C109 . C110 . 1.363(17) yes
C109 . H1091 . 0.919 no
C110 . C111 . 1.425(17) yes
C121 . H1211 . 0.965 no
C121 . H1212 . 0.964 no
C122 . H1221 . 0.963 no
C122 . H1222 . 0.967 no
C131 . C132 . 1.417(19) yes
C131 . C136 . 1.411(18) yes
C132 . C133 . 1.37(2) yes
C132 . H1321 . 0.932 no
C133 . C134 . 1.40(2) yes
C133 . H1331 . 0.929 no
C134 . C135 . 1.38(2) yes
C134 . H1341 . 0.927 no
C135 . C136 . 1.35(2) yes
C135 . H1351 . 0.927 no
C136 . H1361 . 0.928 no
C141 . C142 . 1.357(19) yes
C141 . C146 . 1.395(18) yes
C142 . C143 . 1.347(19) yes
C142 . H1421 . 0.934 no
C143 . C144 . 1.38(2) yes
C143 . H1431 . 0.932 no
C144 . C145 . 1.36(2) yes
C144 . H1441 . 0.933 no
C145 . C146 . 1.379(19) yes
C145 . H1451 . 0.929 no
C146 . H1461 . 0.930 no
C151 . C152 . 1.351(3) yes
C151 . C156 . 1.355(3) yes
C152 . C153 . 1.350(3) yes
C152 . H1521 . 0.909 no
C153 . C154 . 1.354(3) yes
C153 . H1531 . 0.925 no
C154 . C155 . 1.357(3) yes
C154 . H1541 . 0.938 no
C155 . C156 . 1.359(3) yes
C155 . H1551 . 0.938 no
C156 . H1561 . 0.941 no
C161 . C162 . 1.40(2) yes
C161 . C166 . 1.37(2) yes
C162 . C163 . 1.40(2) yes
C162 . H1621 . 0.937 no
C163 . C164 . 1.38(3) yes
C163 . H1631 . 0.936 no
C164 . C165 . 1.35(3) yes
C164 . H1641 . 0.929 no
C165 . C166 . 1.40(2) yes
C165 . H1651 . 0.927 no
C166 . H1661 . 0.938 no
C171 . C172 . 1.43(2) yes
C171 . C176 . 1.42(3) yes
C171 . C177 . 1.52(2) yes
C172 . C173 . 1.376(19) yes
C172 . H1721 . 0.975 no
C173 . C174 . 1.442(19) yes
C173 . C178 . 1.52(2) yes
C174 . C175 . 1.40(2) yes
C174 . H1741 . 0.973 no
C175 . C176 . 1.37(2) yes
C175 . C179 . 1.50(2) yes
C176 . H1761 . 0.988 no
C177 . H1771 . 0.971 no
C177 . H1772 . 0.952 no
C177 . H1773 . 0.957 no
C178 . H1781 . 0.956 no
C178 . H1782 . 0.955 no
C178 . H1783 . 0.967 no
C179 . H1791 . 0.963 no
C179 . H1792 . 0.952 no
C179 . H1793 . 0.959 no
C181 . C182 . 1.38(2) yes
C181 . C186 . 1.40(2) yes
C181 . C187 . 1.56(3) yes
C182 . C183 . 1.40(2) yes
C182 . H1821 . 0.979 no
C183 . C184 . 1.42(3) yes
C183 . C188 . 1.50(2) yes
C184 . C185 . 1.48(3) yes
C184 . H1841 . 0.990 no
C185 . C186 . 1.34(2) yes
C185 . C189 . 1.51(3) yes
C186 . H1861 . 0.984 no
C187 . H1871 . 0.957 no
C187 . H1872 . 0.974 no
C187 . H1873 . 0.965 no
C188 . H1881 . 0.963 no
C188 . H1882 . 0.966 no
C188 . H1883 . 0.953 no
C189 . H1891 . 1.063 no
C189 . H1892 . 1.075 no
C189 . H1893 . 1.067 no
C201 . H2011 . 0.981 no
C301 . H3011 . 0.989 no
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C1 . N1 . C2 . 116.0(10) yes
C1 . N1 . C21 . 115.9(10) yes
C2 . N1 . C21 . 120.1(10) yes
C1 . N2 . C10 . 117.6(11) yes
C1 . N2 . C22 . 117.8(10) yes
C10 . N2 . C22 . 122.7(11) yes
C101 . N101 . C102 . 115.9(10) yes
C101 . N101 . C121 . 115.9(10) yes
C102 . N101 . C121 . 120.4(11) yes
C101 . N102 . C110 . 117.8(10) yes
C101 . N102 . C122 . 119.5(10) yes
C110 . N102 . C122 . 121.0(10) yes
Ru1 . P1 . C21 . 111.4(4) yes
Ru1 . P1 . C31 . 115.6(4) yes
C21 . P1 . C31 . 102.0(6) yes
Ru1 . P1 . C41 . 117.7(4) yes
C21 . P1 . C41 . 102.8(6) yes
C31 . P1 . C41 . 105.5(6) yes
Ru2 . P2 . C22 . 112.6(4) yes
Ru2 . P2 . C51 . 115.4(5) yes
C22 . P2 . C51 . 103.7(6) yes
Ru2 . P2 . C61 . 114.4(4) yes
C22 . P2 . C61 . 104.8(6) yes
C51 . P2 . C61 . 104.8(6) yes
Ru101 . P101 . C121 . 113.5(4) yes
Ru101 . P101 . C131 . 115.5(4) yes
C121 . P101 . C131 . 102.0(6) yes
Ru101 . P101 . C141 . 115.9(4) yes
C121 . P101 . C141 . 101.7(6) yes
C131 . P101 . C141 . 106.4(6) yes
Ru102 . P102 . C122 . 114.0(4) yes
Ru102 . P102 . C151 . 118.1(4) yes
C122 . P102 . C151 . 102.3(6) yes
Ru102 . P102 . C161 . 109.4(4) yes
C122 . P102 . C161 . 107.4(6) yes
C151 . P102 . C161 . 104.8(6) yes
Cl2 . Ru1 . Cl1 . 87.01(13) yes
Cl2 . Ru1 . P1 . 84.98(12) yes
Cl1 . Ru1 . P1 . 85.30(12) yes
Cl2 . Ru1 . C71 . 139.0(6) yes
Cl1 . Ru1 . C71 . 133.8(6) yes
P1 . Ru1 . C71 . 93.6(4) yes
Cl2 . Ru1 . C72 . 103.3(4) yes
Cl1 . Ru1 . C72 . 164.5(4) yes
P1 . Ru1 . C72 . 106.8(4) yes
C71 . Ru1 . C72 . 38.2(6) yes
Cl2 . Ru1 . C73 . 86.2(5) yes
Cl1 . Ru1 . C73 . 136.1(5) yes
P1 . Ru1 . C73 . 137.0(5) yes
C71 . Ru1 . C73 . 67.2(7) yes
C72 . Ru1 . C73 . 35.8(6) yes
Cl2 . Ru1 . C74 . 98.8(4) yes
Cl1 . Ru1 . C74 . 102.4(4) yes
P1 . Ru1 . C74 . 171.5(4) yes
C71 . Ru1 . C74 . 78.5(5) yes
C72 . Ru1 . C74 . 65.0(6) yes
Cl2 . Ru1 . C75 . 130.4(4) yes
Cl1 . Ru1 . C75 . 85.9(4) yes
P1 . Ru1 . C75 . 142.9(4) yes
C71 . Ru1 . C75 . 67.6(5) yes
C72 . Ru1 . C75 . 78.6(6) yes
Cl2 . Ru1 . C76 . 165.1(5) yes
Cl1 . Ru1 . C76 . 99.3(4) yes
P1 . Ru1 . C76 . 108.9(4) yes
C71 . Ru1 . C76 . 37.8(6) yes
C72 . Ru1 . C76 . 68.0(6) yes
C73 . Ru1 . C74 . 36.7(6) yes
C73 . Ru1 . C75 . 66.6(6) yes
C74 . Ru1 . C75 . 36.3(5) yes
C73 . Ru1 . C76 . 79.9(6) yes
C74 . Ru1 . C76 . 66.7(6) yes
C75 . Ru1 . C76 . 37.8(6) yes
Cl3 . Ru2 . Cl4 . 88.77(14) yes
Cl3 . Ru2 . P2 . 83.58(12) yes
Cl4 . Ru2 . P2 . 84.62(12) yes
Cl3 . Ru2 . C81 . 149.4(4) yes
Cl4 . Ru2 . C81 . 121.6(4) yes
P2 . Ru2 . C81 . 95.5(4) yes
Cl3 . Ru2 . C82 . 160.2(4) yes
Cl4 . Ru2 . C82 . 93.4(5) yes
P2 . Ru2 . C82 . 116.2(4) yes
C81 . Ru2 . C82 . 35.5(6) yes
Cl3 . Ru2 . C83 . 123.6(5) yes
Cl4 . Ru2 . C83 . 87.3(5) yes
P2 . Ru2 . C83 . 151.4(5) yes
C81 . Ru2 . C83 . 66.0(6) yes
C82 . Ru2 . C83 . 37.1(6) yes
Cl3 . Ru2 . C84 . 96.2(5) yes
Cl4 . Ru2 . C84 . 108.1(4) yes
P2 . Ru2 . C84 . 167.3(4) yes
C81 . Ru2 . C84 . 78.2(6) yes
C82 . Ru2 . C84 . 64.5(6) yes
Cl3 . Ru2 . C85 . 88.3(4) yes
Cl4 . Ru2 . C85 . 144.1(4) yes
P2 . Ru2 . C85 . 130.5(4) yes
C81 . Ru2 . C85 . 69.1(5) yes
C82 . Ru2 . C85 . 78.5(5) yes
Cl3 . Ru2 . C86 . 111.5(5) yes
Cl4 . Ru2 . C86 . 159.4(4) yes
P2 . Ru2 . C86 . 101.0(4) yes
C81 . Ru2 . C86 . 38.6(6) yes
C82 . Ru2 . C86 . 66.3(6) yes
C83 . Ru2 . C84 . 34.2(6) yes
C83 . Ru2 . C85 . 65.1(6) yes
C84 . Ru2 . C85 . 37.0(5) yes
C83 . Ru2 . C86 . 78.3(6) yes
C84 . Ru2 . C86 . 67.2(6) yes
C85 . Ru2 . C86 . 38.7(6) yes
Cl6 . Ru101 . Cl5 . 86.13(15) yes
Cl6 . Ru101 . P101 . 86.01(13) yes
Cl5 . Ru101 . P101 . 84.94(12) yes
Cl6 . Ru101 . C171 . 139.5(6) yes
Cl5 . Ru101 . C171 . 134.2(6) yes
P101 . Ru101 . C171 . 92.9(4) yes
Cl6 . Ru101 . C172 . 166.1(4) yes
Cl5 . Ru101 . C172 . 99.4(5) yes
P101 . Ru101 . C172 . 107.1(4) yes
C171 . Ru101 . C172 . 37.9(6) yes
Cl6 . Ru101 . C173 . 132.7(3) yes
Cl5 . Ru101 . C173 . 86.2(4) yes
P101 . Ru101 . C173 . 139.4(3) yes
C171 . Ru101 . C173 . 66.3(5) yes
C172 . Ru101 . C173 . 36.2(5) yes
Cl6 . Ru101 . C174 . 100.4(4) yes
Cl5 . Ru101 . C174 . 103.4(4) yes
P101 . Ru101 . C174 . 169.7(4) yes
C171 . Ru101 . C174 . 77.0(6) yes
C172 . Ru101 . C174 . 66.0(6) yes
Cl6 . Ru101 . C175 . 87.6(4) yes
Cl5 . Ru101 . C175 . 136.4(4) yes
P101 . Ru101 . C175 . 137.6(4) yes
C171 . Ru101 . C175 . 66.4(6) yes
C172 . Ru101 . C175 . 79.6(6) yes
Cl6 . Ru101 . C176 . 104.6(5) yes
Cl5 . Ru101 . C176 . 164.4(4) yes
P101 . Ru101 . C176 . 106.8(4) yes
C171 . Ru101 . C176 . 37.5(6) yes
C172 . Ru101 . C176 . 67.7(7) yes
C173 . Ru101 . C174 . 37.4(5) yes
C173 . Ru101 . C175 . 67.2(5) yes
C174 . Ru101 . C175 . 36.1(5) yes
C173 . Ru101 . C176 . 78.1(5) yes
C174 . Ru101 . C176 . 63.9(5) yes
C175 . Ru101 . C176 . 35.6(6) yes
Cl7 . Ru102 . Cl8 . 87.76(15) yes
Cl7 . Ru102 . P102 . 86.18(13) yes
Cl8 . Ru102 . P102 . 82.91(13) yes
Cl7 . Ru102 . C181 . 122.1(5) yes
Cl8 . Ru102 . C181 . 149.9(5) yes
P102 . Ru102 . C181 . 95.1(5) yes
Cl7 . Ru102 . C182 . 93.6(4) yes
Cl8 . Ru102 . C182 . 159.7(4) yes
P102 . Ru102 . C182 . 117.4(4) yes
C181 . Ru102 . C182 . 36.1(6) yes
Cl7 . Ru102 . C183 . 88.8(4) yes
Cl8 . Ru102 . C183 . 123.5(5) yes
P102 . Ru102 . C183 . 152.9(5) yes
C181 . Ru102 . C183 . 65.5(6) yes
C182 . Ru102 . C183 . 36.4(6) yes
Cl7 . Ru102 . C184 . 112.1(6) yes
Cl8 . Ru102 . C184 . 95.0(6) yes
P102 . Ru102 . C184 . 161.6(6) yes
C181 . Ru102 . C184 . 77.5(7) yes
C182 . Ru102 . C184 . 65.6(7) yes
Cl7 . Ru102 . C185 . 150.6(5) yes
Cl8 . Ru102 . C185 . 88.4(5) yes
P102 . Ru102 . C185 . 122.2(5) yes
C181 . Ru102 . C185 . 67.3(7) yes
C182 . Ru102 . C185 . 80.5(6) yes
Cl7 . Ru102 . C186 . 158.7(4) yes
Cl8 . Ru102 . C186 . 113.4(4) yes
P102 . Ru102 . C186 . 98.7(4) yes
C181 . Ru102 . C186 . 37.1(6) yes
C182 . Ru102 . C186 . 65.6(6) yes
C183 . Ru102 . C184 . 36.8(7) yes
C183 . Ru102 . C185 . 69.4(6) yes
C184 . Ru102 . C185 . 39.4(7) yes
C183 . Ru102 . C186 . 77.4(5) yes
C184 . Ru102 . C186 . 65.2(7) yes
C185 . Ru102 . C186 . 35.7(7) yes
N1 . C1 . N2 . 109.8(10) yes
N1 . C1 . H11 . 108.3 no
N2 . C1 . H11 . 109.6 no
N1 . C1 . H12 . 109.7 no
N2 . C1 . H12 . 109.3 no
H11 . C1 . H12 . 110.3 no
N1 . C2 . C3 . 124.2(12) yes
N1 . C2 . C11 . 115.2(11) yes
C3 . C2 . C11 . 120.4(13) yes
C2 . C3 . C4 . 118.4(13) yes
C2 . C3 . H31 . 121.0 no
C4 . C3 . H31 . 120.6 no
C3 . C4 . C5 . 122.5(13) yes
C3 . C4 . H41 . 118.1 no
C5 . C4 . H41 . 119.4 no
C4 . C5 . C6 . 120.5(14) yes
C4 . C5 . H51 . 119.9 no
C6 . C5 . H51 . 119.6 no
C5 . C6 . C7 . 121.0(13) yes
C5 . C6 . C11 . 119.5(13) yes
C7 . C6 . C11 . 119.4(12) yes
C6 . C7 . C8 . 118.9(13) yes
C6 . C7 . H71 . 121.2 no
C8 . C7 . H71 . 119.9 no
C7 . C8 . C9 . 122.6(13) yes
C7 . C8 . H81 . 118.6 no
C9 . C8 . H81 . 118.8 no
C8 . C9 . C10 . 121.1(13) yes
C8 . C9 . H91 . 119.4 no
C10 . C9 . H91 . 119.5 no
C9 . C10 . N2 . 123.6(12) yes
C9 . C10 . C11 . 117.9(12) yes
N2 . C10 . C11 . 118.4(12) yes
C6 . C11 . C2 . 118.2(12) yes
C6 . C11 . C10 . 119.9(12) yes
C2 . C11 . C10 . 121.5(12) yes
P1 . C21 . N1 . 113.4(9) yes
P1 . C21 . H211 . 107.7 no
N1 . C21 . H211 . 109.0 no
P1 . C21 . H212 . 108.6 no
N1 . C21 . H212 . 108.6 no
H211 . C21 . H212 . 109.4 no
P2 . C22 . N2 . 119.9(9) yes
P2 . C22 . H221 . 106.6 no
N2 . C22 . H221 . 106.8 no
P2 . C22 . H222 . 106.7 no
N2 . C22 . H222 . 107.1 no
H221 . C22 . H222 . 109.6 no
P1 . C31 . C32 . 117.8(10) yes
P1 . C31 . C36 . 123.7(10) yes
C32 . C31 . C36 . 118.5(12) yes
C31 . C32 . C33 . 120.9(14) yes
C31 . C32 . H321 . 119.7 no
C33 . C32 . H321 . 119.4 no
C32 . C33 . C34 . 120.0(14) yes
C32 . C33 . H331 . 120.8 no
C34 . C33 . H331 . 119.2 no
C33 . C34 . C35 . 118.5(13) yes
C33 . C34 . H341 . 120.9 no
C35 . C34 . H341 . 120.6 no
C34 . C35 . C36 . 119.8(13) yes
C34 . C35 . H351 . 120.3 no
C36 . C35 . H351 . 119.9 no
C35 . C36 . C31 . 122.1(13) yes
C35 . C36 . H361 . 118.5 no
C31 . C36 . H361 . 119.3 no
P1 . C41 . C42 . 121.2(10) yes
P1 . C41 . C46 . 118.6(10) yes
C42 . C41 . C46 . 119.7(12) yes
C41 . C42 . C43 . 118.3(13) yes
C41 . C42 . H421 . 120.8 no
C43 . C42 . H421 . 120.8 no
C42 . C43 . C44 . 121.0(13) yes
C42 . C43 . H431 . 119.7 no
C44 . C43 . H431 . 119.3 no
C43 . C44 . C45 . 121.1(13) yes
C43 . C44 . H441 . 119.8 no
C45 . C44 . H441 . 119.1 no
C44 . C45 . C46 . 119.3(14) yes
C44 . C45 . H451 . 120.4 no
C46 . C45 . H451 . 120.3 no
C41 . C46 . C45 . 120.6(14) yes
C41 . C46 . H461 . 120.0 no
C45 . C46 . H461 . 119.4 no
P2 . C51 . C52 . 120.7(12) yes
P2 . C51 . C56 . 117.7(11) yes
C52 . C51 . C56 . 121.6(14) yes
C51 . C52 . C53 . 120.9(16) yes
C51 . C52 . H521 . 120.2 no
C53 . C52 . H521 . 118.9 no
C52 . C53 . C54 . 115.0(16) yes
C52 . C53 . H531 . 122.7 no
C54 . C53 . H531 . 122.3 no
C53 . C54 . C55 . 121.4(15) yes
C53 . C54 . H541 . 120.6 no
C55 . C54 . H541 . 118.0 no
C54 . C55 . C56 . 124.2(17) yes
C54 . C55 . H551 . 118.0 no
C56 . C55 . H551 . 117.7 no
C51 . C56 . C55 . 116.7(15) yes
C51 . C56 . H561 . 122.2 no
C55 . C56 . H561 . 121.1 no
P2 . C61 . C62 . 124.0(10) yes
P2 . C61 . C66 . 117.6(10) yes
C62 . C61 . C66 . 118.2(12) yes
C61 . C62 . C63 . 119.7(15) yes
C61 . C62 . H621 . 120.2 no
C63 . C62 . H621 . 120.1 no
C62 . C63 . C64 . 121.3(16) yes
C62 . C63 . H631 . 119.1 no
C64 . C63 . H631 . 119.6 no
C63 . C64 . C65 . 119.0(16) yes
C63 . C64 . H641 . 120.2 no
C65 . C64 . H641 . 120.8 no
C64 . C65 . C66 . 120.6(17) yes
C64 . C65 . H651 . 119.5 no
C66 . C65 . H651 . 120.0 no
C61 . C66 . C65 . 121.1(14) yes
C61 . C66 . H661 . 119.4 no
C65 . C66 . H661 . 119.4 no
Ru1 . C71 . C72 . 71.7(8) yes
Ru1 . C71 . C76 . 70.7(8) yes
C72 . C71 . C76 . 118.7(13) yes
Ru1 . C71 . C77 . 132.4(11) yes
C72 . C71 . C77 . 120.4(19) yes
C76 . C71 . C77 . 120.8(19) yes
Ru1 . C72 . C71 . 70.2(8) yes
Ru1 . C72 . C73 . 72.2(9) yes
C71 . C72 . C73 . 121.0(15) yes
Ru1 . C72 . H721 . 119.1 no
C71 . C72 . H721 . 118.5 no
C73 . C72 . H721 . 119.1 no
Ru1 . C73 . C72 . 72.0(9) yes
Ru1 . C73 . C74 . 73.2(9) yes
C72 . C73 . C74 . 120.2(16) yes
Ru1 . C73 . C78 . 130.6(13) yes
C72 . C73 . C78 . 122(2) yes
C74 . C73 . C78 . 117.6(20) yes
Ru1 . C74 . C73 . 70.1(9) yes
Ru1 . C74 . C75 . 71.5(8) yes
C73 . C74 . C75 . 121.4(15) yes
Ru1 . C74 . H741 . 119.3 no
C73 . C74 . H741 . 118.3 no
C75 . C74 . H741 . 118.7 no
Ru1 . C75 . C74 . 72.2(8) yes
Ru1 . C75 . C76 . 68.7(8) yes
C74 . C75 . C76 . 118.7(14) yes
Ru1 . C75 . C79 . 128.9(11) yes
C74 . C75 . C79 . 121.5(16) yes
C76 . C75 . C79 . 119.8(17) yes
Ru1 . C76 . C75 . 73.5(7) yes
Ru1 . C76 . C71 . 71.5(8) yes
C75 . C76 . C71 . 119.8(14) yes
Ru1 . C76 . H761 . 118.9 no
C75 . C76 . H761 . 120.6 no
C71 . C76 . H761 . 119.0 no
C71 . C77 . H771 . 109.4 no
C71 . C77 . H772 . 109.5 no
H771 . C77 . H772 . 108.9 no
C71 . C77 . H773 . 109.5 no
H771 . C77 . H773 . 109.1 no
H772 . C77 . H773 . 110.4 no
C73 . C78 . H781 . 108.5 no
C73 . C78 . H782 . 109.1 no
H781 . C78 . H782 . 108.3 no
C73 . C78 . H783 . 110.2 no
H781 . C78 . H783 . 110.2 no
H782 . C78 . H783 . 110.5 no
C75 . C79 . H791 . 108.7 no
C75 . C79 . H792 . 109.2 no
H791 . C79 . H792 . 108.4 no
C75 . C79 . H793 . 109.7 no
H791 . C79 . H793 . 110.2 no
H792 . C79 . H793 . 110.6 no
Ru2 . C81 . C82 . 70.6(8) yes
Ru2 . C81 . C86 . 69.1(7) yes
C82 . C81 . C86 . 116.8(13) yes
Ru2 . C81 . C87 . 134.6(12) yes
C82 . C81 . C87 . 125.4(17) yes
C86 . C81 . C87 . 117.6(16) yes
Ru2 . C82 . C81 . 73.8(8) yes
Ru2 . C82 . C83 . 73.1(8) yes
C81 . C82 . C83 . 123.6(16) yes
Ru2 . C82 . H821 . 120.5 no
C81 . C82 . H821 . 118.6 no
C83 . C82 . H821 . 117.4 no
Ru2 . C83 . C82 . 69.8(8) yes
Ru2 . C83 . C84 . 74.0(9) yes
C82 . C83 . C84 . 120.9(17) yes
Ru2 . C83 . C88 . 132.6(13) yes
C82 . C83 . C88 . 118.1(17) yes
C84 . C83 . C88 . 120.9(17) yes
Ru2 . C84 . C83 . 71.7(9) yes
Ru2 . C84 . C85 . 69.3(8) yes
C83 . C84 . C85 . 121.3(16) yes
Ru2 . C84 . H841 . 118.6 no
C83 . C84 . H841 . 118.0 no
C85 . C84 . H841 . 118.7 no
Ru2 . C85 . C84 . 73.8(8) yes
Ru2 . C85 . C86 . 70.1(8) yes
C84 . C85 . C86 . 118.0(13) yes
Ru2 . C85 . C89 . 129.9(11) yes
C84 . C85 . C89 . 119.5(16) yes
C86 . C85 . C89 . 122.5(15) yes
Ru2 . C86 . C81 . 72.3(8) yes
Ru2 . C86 . C85 . 71.2(7) yes
C81 . C86 . C85 . 119.2(12) yes
Ru2 . C86 . H861 . 120.5 no
C81 . C86 . H861 . 120.2 no
C85 . C86 . H861 . 119.9 no
C81 . C87 . H871 . 110.1 no
C81 . C87 . H872 . 109.8 no
H871 . C87 . H872 . 109.3 no
C81 . C87 . H873 . 109.7 no
H871 . C87 . H873 . 109.0 no
H872 . C87 . H873 . 108.8 no
C83 . C88 . H881 . 109.3 no
C83 . C88 . H882 . 110.2 no
H881 . C88 . H882 . 110.3 no
C83 . C88 . H883 . 108.6 no
H881 . C88 . H883 . 109.0 no
H882 . C88 . H883 . 109.3 no
C85 . C89 . H891 . 110.6 no
C85 . C89 . H892 . 108.7 no
H891 . C89 . H892 . 109.4 no
C85 . C89 . H893 . 109.5 no
H891 . C89 . H893 . 110.1 no
H892 . C89 . H893 . 108.5 no
N101 . C101 . N102 . 110.7(11) yes
N101 . C101 . H1011 . 108.7 no
N102 . C101 . H1011 . 107.6 no
N101 . C101 . H1012 . 110.0 no
N102 . C101 . H1012 . 110.5 no
H1011 . C101 . H1012 . 109.3 no
N101 . C102 . C103 . 125.0(12) yes
N101 . C102 . C111 . 116.3(12) yes
C103 . C102 . C111 . 118.4(12) yes
C102 . C103 . C104 . 122.7(14) yes
C102 . C103 . H1031 . 118.5 no
C104 . C103 . H1031 . 118.8 no
C103 . C104 . C105 . 119.5(15) yes
C103 . C104 . H1041 . 120.0 no
C105 . C104 . H1041 . 120.5 no
C104 . C105 . C106 . 121.4(14) yes
C104 . C105 . H1051 . 119.7 no
C106 . C105 . H1051 . 118.9 no
C105 . C106 . C107 . 122.0(13) yes
C105 . C106 . C111 . 118.0(13) yes
C107 . C106 . C111 . 120.0(13) yes
C106 . C107 . C108 . 119.9(13) yes
C106 . C107 . H1071 . 120.3 no
C108 . C107 . H1071 . 119.8 no
C107 . C108 . C109 . 121.3(13) yes
C107 . C108 . H1081 . 120.0 no
C109 . C108 . H1081 . 118.8 no
C108 . C109 . C110 . 120.4(12) yes
C108 . C109 . H1091 . 119.7 no
C110 . C109 . H1091 . 119.9 no
N102 . C110 . C109 . 123.1(12) yes
N102 . C110 . C111 . 116.9(11) yes
C109 . C110 . C111 . 120.0(12) yes
C102 . C111 . C106 . 120.0(12) yes
C102 . C111 . C110 . 121.6(12) yes
C106 . C111 . C110 . 118.2(12) yes
P101 . C121 . N101 . 115.3(9) yes
P101 . C121 . H1211 . 107.8 no
N101 . C121 . H1211 . 108.0 no
P101 . C121 . H1212 . 108.3 no
N101 . C121 . H1212 . 107.4 no
H1211 . C121 . H1212 . 110.0 no
P102 . C122 . N102 . 118.1(9) yes
P102 . C122 . H1221 . 106.6 no
N102 . C122 . H1221 . 106.6 no
P102 . C122 . H1222 . 108.2 no
N102 . C122 . H1222 . 108.1 no
H1221 . C122 . H1222 . 108.9 no
P101 . C131 . C132 . 125.8(10) yes
P101 . C131 . C136 . 119.4(10) yes
C132 . C131 . C136 . 114.8(12) yes
C131 . C132 . C133 . 121.8(13) yes
C131 . C132 . H1321 . 119.4 no
C133 . C132 . H1321 . 118.8 no
C132 . C133 . C134 . 120.5(15) yes
C132 . C133 . H1331 . 120.7 no
C134 . C133 . H1331 . 118.8 no
C133 . C134 . C135 . 118.5(15) yes
C133 . C134 . H1341 . 120.8 no
C135 . C134 . H1341 . 120.7 no
C134 . C135 . C136 . 120.8(15) yes
C134 . C135 . H1351 . 118.8 no
C136 . C135 . H1351 . 120.4 no
C131 . C136 . C135 . 123.5(14) yes
C131 . C136 . H1361 . 118.0 no
C135 . C136 . H1361 . 118.5 no
P101 . C141 . C142 . 121.2(10) yes
P101 . C141 . C146 . 121.6(10) yes
C142 . C141 . C146 . 116.9(12) yes
C141 . C142 . C143 . 123.3(14) yes
C141 . C142 . H1421 . 117.9 no
C143 . C142 . H1421 . 118.8 no
C142 . C143 . C144 . 119.8(15) yes
C142 . C143 . H1431 . 120.3 no
C144 . C143 . H1431 . 119.9 no
C143 . C144 . C145 . 119.0(13) yes
C143 . C144 . H1441 . 120.7 no
C145 . C144 . H1441 . 120.4 no
C144 . C145 . C146 . 120.6(14) yes
C144 . C145 . H1451 . 120.3 no
C146 . C145 . H1451 . 119.0 no
C141 . C146 . C145 . 120.3(14) yes
C141 . C146 . H1461 . 119.6 no
C145 . C146 . H1461 . 120.1 no
P102 . C151 . C152 . 122.8(8) yes
P102 . C151 . C156 . 120.4(8) yes
C152 . C151 . C156 . 116.5(12) yes
C151 . C152 . C153 . 123.1(13) yes
C151 . C152 . H1521 . 119.1 no
C153 . C152 . H1521 . 117.7 no
C152 . C153 . C154 . 119.2(14) yes
C152 . C153 . H1531 . 117.5 no
C154 . C153 . H1531 . 123.3 no
C153 . C154 . C155 . 119.4(14) yes
C153 . C154 . H1541 . 118.9 no
C155 . C154 . H1541 . 121.7 no
C154 . C155 . C156 . 119.6(13) yes
C154 . C155 . H1551 . 118.0 no
C156 . C155 . H1551 . 122.4 no
C155 . C156 . C151 . 122.0(12) yes
C155 . C156 . H1561 . 121.5 no
C151 . C156 . H1561 . 116.5 no
P102 . C161 . C162 . 119.4(13) yes
P102 . C161 . C166 . 122.2(11) yes
C162 . C161 . C166 . 118.1(14) yes
C161 . C162 . C163 . 118.9(18) yes
C161 . C162 . H1621 . 120.2 no
C163 . C162 . H1621 . 120.9 no
C162 . C163 . C164 . 121.0(16) yes
C162 . C163 . H1631 . 119.9 no
C164 . C163 . H1631 . 119.1 no
C163 . C164 . C165 . 120.5(16) yes
C163 . C164 . H1641 . 120.5 no
C165 . C164 . H1641 . 119.0 no
C164 . C165 . C166 . 119(2) yes
C164 . C165 . H1651 . 120.3 no
C166 . C165 . H1651 . 120.9 no
C165 . C166 . C161 . 122.5(16) yes
C165 . C166 . H1661 . 118.0 no
C161 . C166 . H1661 . 119.5 no
Ru101 . C171 . C172 . 70.1(8) yes
Ru101 . C171 . C176 . 71.6(9) yes
C172 . C171 . C176 . 118.8(14) yes
Ru101 . C171 . C177 . 133.0(11) yes
C172 . C171 . C177 . 120.7(19) yes
C176 . C171 . C177 . 120.4(17) yes
Ru101 . C172 . C171 . 71.9(9) yes
Ru101 . C172 . C173 . 73.7(9) yes
C171 . C172 . C173 . 120.2(15) yes
Ru101 . C172 . H1721 . 120.5 no
C171 . C172 . H1721 . 120.2 no
C173 . C172 . H1721 . 119.3 no
Ru101 . C173 . C172 . 70.1(8) yes
Ru101 . C173 . C174 . 72.0(8) yes
C172 . C173 . C174 . 118.4(13) yes
Ru101 . C173 . C178 . 129.3(11) yes
C172 . C173 . C178 . 120.7(14) yes
C174 . C173 . C178 . 120.9(12) yes
Ru101 . C174 . C173 . 70.5(8) yes
Ru101 . C174 . C175 . 71.8(8) yes
C173 . C174 . C175 . 122.3(12) yes
Ru101 . C174 . H1741 . 118.1 no
C173 . C174 . H1741 . 117.5 no
C175 . C174 . H1741 . 118.4 no
Ru101 . C175 . C174 . 72.1(8) yes
Ru101 . C175 . C176 . 71.0(9) yes
C174 . C175 . C176 . 118.0(15) yes
Ru101 . C175 . C179 . 128.5(11) yes
C174 . C175 . C179 . 120.9(15) yes
C176 . C175 . C179 . 121.0(16) yes
Ru101 . C176 . C171 . 70.9(8) yes
Ru101 . C176 . C175 . 73.4(8) yes
C171 . C176 . C175 . 122.1(14) yes
Ru101 . C176 . H1761 . 118.2 no
C171 . C176 . H1761 . 117.9 no
C175 . C176 . H1761 . 118.8 no
C171 . C177 . H1771 . 109.2 no
C171 . C177 . H1772 . 110.2 no
H1771 . C177 . H1772 . 108.9 no
C171 . C177 . H1773 . 109.8 no
H1771 . C177 . H1773 . 108.7 no
H1772 . C177 . H1773 . 110.0 no
C173 . C178 . H1781 . 110.9 no
C173 . C178 . H1782 . 110.3 no
H1781 . C178 . H1782 . 109.5 no
C173 . C178 . H1783 . 109.2 no
H1781 . C178 . H1783 . 108.6 no
H1782 . C178 . H1783 . 108.3 no
C175 . C179 . H1791 . 108.6 no
C175 . C179 . H1792 . 109.2 no
H1791 . C179 . H1792 . 109.6 no
C175 . C179 . H1793 . 109.5 no
H1791 . C179 . H1793 . 109.3 no
H1792 . C179 . H1793 . 110.6 no
Ru102 . C181 . C182 . 72.3(10) yes
Ru102 . C181 . C186 . 70.6(9) yes
C182 . C181 . C186 . 119.0(17) yes
Ru102 . C181 . C187 . 132.0(12) yes
C182 . C181 . C187 . 121.6(17) yes
C186 . C181 . C187 . 119.3(18) yes
Ru102 . C182 . C181 . 71.6(9) yes
Ru102 . C182 . C183 . 73.3(9) yes
C181 . C182 . C183 . 121.4(16) yes
Ru102 . C182 . H1821 . 119.8 no
C181 . C182 . H1821 . 119.4 no
C183 . C182 . H1821 . 118.6 no
Ru102 . C183 . C182 . 70.3(8) yes
Ru102 . C183 . C184 . 70.4(8) yes
C182 . C183 . C184 . 118.0(15) yes
Ru102 . C183 . C188 . 130.4(11) yes
C182 . C183 . C188 . 117.8(19) yes
C184 . C183 . C188 . 124.2(20) yes
Ru102 . C184 . C183 . 72.9(9) yes
Ru102 . C184 . C185 . 68.1(8) yes
C183 . C184 . C185 . 121.0(16) yes
Ru102 . C184 . H1841 . 119.3 no
C183 . C184 . H1841 . 118.8 no
C185 . C184 . H1841 . 118.4 no
C184 . C185 . Ru102 . 72.5(9) yes
C184 . C185 . C186 . 115.1(16) yes
Ru102 . C185 . C186 . 73.1(9) yes
C184 . C185 . C189 . 120(2) yes
Ru102 . C185 . C189 . 130.3(15) yes
C186 . C185 . C189 . 124(2) yes
Ru102 . C186 . C181 . 72.3(9) yes
Ru102 . C186 . C185 . 71.1(10) yes
C181 . C186 . C185 . 124.8(17) yes
Ru102 . C186 . H1861 . 119.5 no
C181 . C186 . H1861 . 117.0 no
C185 . C186 . H1861 . 116.6 no
C181 . C187 . H1871 . 109.6 no
C181 . C187 . H1872 . 109.5 no
H1871 . C187 . H1872 . 109.9 no
C181 . C187 . H1873 . 109.0 no
H1871 . C187 . H1873 . 109.7 no
H1872 . C187 . H1873 . 109.0 no
C183 . C188 . H1881 . 109.4 no
C183 . C188 . H1882 . 109.2 no
H1881 . C188 . H1882 . 108.7 no
C183 . C188 . H1883 . 109.9 no
H1881 . C188 . H1883 . 110.2 no
H1882 . C188 . H1883 . 109.3 no
C185 . C189 . H1891 . 106.5 no
C185 . C189 . H1892 . 105.9 no
H1891 . C189 . H1892 . 112.3 no
C185 . C189 . H1893 . 106.7 no
H1891 . C189 . H1893 . 112.5 no
H1892 . C189 . H1893 . 112.4 no
Cl203 . C201 . Cl201 . 101.7(15) yes
Cl203 . C201 . Cl202 . 115.8(16) yes
Cl201 . C201 . Cl202 . 111.5(15) yes
Cl203 . C201 . H2011 . 110.0 no
Cl201 . C201 . H2011 . 109.0 no
Cl202 . C201 . H2011 . 108.6 no
Cl301 . C301 . Cl302 . 110.2(14) yes
Cl301 . C301 . Cl303 . 107.5(17) yes
Cl302 . C301 . Cl303 . 108.0(17) yes
Cl301 . C301 . H3011 . 112.1 no
Cl302 . C301 . H3011 . 105.5 no
Cl303 . C301 . H3011 . 113.5 no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_site_symmetry_D
_geom_hbond_atom_site_label_H
_geom_hbond_site_symmetry_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
C187 . H1873 . C156 . 154.00 0.965 2.502 3.40(2) yes


_iucr_refine_instruction_details_constraints 
;
#
# Punched on 08/03/14 at 13:37:36
#
#LIST     12                                                                    
BLOCK SCALE X'S, U'S 
FIX CL(301,U[23]) 
FIX CL(301,U[33]) 
END                                                                             
;


_iucr_refine_instruction_details_restraints 
;
#
# Punched on 08/03/14 at 13:37:36
#
#LIST     16                                                                    
NO 
REM   HREST   START (DO NOT REMOVE THIS LINE) 
REM U(IJ) 0.0, 0.03 = CL(301) TO CL(302) 
REM U(IJ) 0.0, 0.03 = CL(302) TO CL(303) 
REM U(IJ) 0.0, 0.03 = CL(303) TO CL(301) 
REM 
U(IJ) 0.0, 0.01 = C(3) TO C(4) 
U(IJ) 0.0, 0.01 = C(3) TO C(5) 
REM 
U(IJ) 0.0, 0.03 = C(182) TO C(184) 
U(IJ) 0.0, 0.03 = C(184) TO C(186) 
U(IJ) 0.0, 0.03 = C(186) TO C(182) 
REM 
U(IJ) 0.0, 0.03 = C(51) TO C(52) 
U(IJ) 0.0, 0.03 = C(52) TO C(53) 
U(IJ) 0.0, 0.03 = C(53) TO C(54) 
U(IJ) 0.0, 0.03 = C(54) TO C(55) 
U(IJ) 0.0, 0.03 = C(55) TO C(56) 
U(IJ) 0.0, 0.03 = C(56) TO C(51) 
REM 
DIST 0.0, 0.005 = MEAN C(151) TO C(152), C(152) TO C(153) 
DIST 0.0, 0.005 = MEAN C(152) TO C(153), C(153) TO C(154) 
DIST 0.0, 0.005 = MEAN C(153) TO C(154), C(154) TO C(155) 
DIST 0.0, 0.005 = MEAN C(154) TO C(155), C(155) TO C(156) 
DIST 0.0, 0.005 = MEAN C(155) TO C(156), C(156) TO C(151) 
DIST 0.0, 0.005 = MEAN C(156) TO C(151), C(151) TO C(152) 
REM   HREST   END (DO NOT REMOVE THIS LINE) 
END                                                                             
;

# Manually omitted reflections

loop_
_oxford_refln_omitted_index_h
_oxford_refln_omitted_index_k
_oxford_refln_omitted_index_l
_oxford_refln_omitted_flag
_oxford_refln_omitted_details
-1 1 2 x .
1 -1 2 x .
-1 -1 2 x .
-3 -4 9 x .
4 1 1 x .
1 -2 4 x .
1 2 2 x .
-2 -2 2 x .

_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: chloroform/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_CMA004a
_database_code_depnum_ccdc_archive 'CCDC 1039835'
_audit_update_record             
;
2015-09-11 deposited with the CCDC.
2015-10-14 downloaded from the CCDC.
;
_audit_creation_date             14-03-23
_audit_creation_method           CRYSTALS_ver_14.23

_oxford_structure_analysis_title 'CMA004a At 9:27 on 23/ 3'
_chemical_name_systematic        ?
_chemical_melting_point          ?

# Hand-made tables can be put in the cif. The number of columns 
# is set in the loop header. 
# The contants of each column can either be a piece of text 
# without any spaces (eg a number) or other text enclosed in " " 
# Remove the leading # in the following example 

#geom_extra_table_head_A 
#; 
#Table 2. 
#Molecular parameters deviating most from MOGUL averages 
#; 
# 
#loop_ 
#_geom_extra_tableA_col_1 
#_geom_extra_tableA_col_2 
#_geom_extra_tableA_col_3 
#_geom_extra_tableA_col_4 
# 
#Parameter "Observed Value" "MOGUL Value" "MOGUL e.s.d" 
#N5-C6-C4 129 124 "7 (\%)" 
#C3-O10-C2 105 109 "2 (\%)" 
#C6-O7 1.25 1.22 ".02 (\%A)" 
# 

_exptl_special_details           
; 
 The crystal was 
placed in the cold stream of an Oxford 
Cryosystems open-flow nitrogen cryostat (Cosier & 
Glazer, 1986) with a nominal stability of 0.1K. 
 
Cosier, J. & Glazer, A.M., 1986. J. Appl. Cryst. 105-107. 
;
_refine_special_details          
; 
? 
;
#--------------------------------------------------------------- 
# _oxford_ data items, April 2010: 
# There is some uncertainty about the correct way of forming local data 
# names, e.g. 

# _atom_site_special_shape_oxford 
# or 
# _oxford_atom_site_special_shape 

# see: 
# http://www.iucr.org/resources/cif/spec/version1.1/semantics#namespace 

# A reserved prefix, e.g. foo, must be used in the following way 
# " If the data file contains items defined in a DDL1 dictionary, the 
# local data names assigned under the reserved prefix must contain it as 
# their first component, e.g. _foo_atom_site_my_item. " 

# However, this seems to say the opposite: 
# http://www.iucr.org/__data/iucr/cif/standard/cifstd8.html 

# According to advice from the IUCr, CRYSTALS is correct 
#--------------------------------------------------------------- 
# End of 'script/refcif.dat' 
#end of refcif 
_cell_length_a                   11.14800(10)
_cell_length_b                   23.5178(4)
_cell_length_c                   16.5354(3)
_cell_angle_alpha                90
_cell_angle_beta                 100.1676(8)
_cell_angle_gamma                90
_cell_volume                     4267.11(11)

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/a '
_symmetry_space_group_name_Hall  ?
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
x+1/2,-y+1/2,z
-x+1/2,y+1/2,-z

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Au -2.0133 8.8022 16.8819 0.4611 18.5913 8.6216 25.5582 1.4826 5.8600 36.3956
12.0658 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Cl 0.1484 0.1585 11.4604 0.0104 7.1964 1.1662 6.2556 18.5194 1.6455 47.7784
-9.5574 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
P 0.1023 0.0942 6.4345 1.9067 4.1791 27.1570 1.7800 0.5260 1.4908 68.1645
1.1149 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            4

# Given Formula = C39 H34 Au2 Cl8 N2 P2 
# Dc =      1.98 Fooo =   2424.00 Mu =     74.76 M =   1270.22
# Found Formula = C39 H34 Au2 Cl8 N2 P2 
# Dc =      1.98 FOOO =   2424.00 Mu =     74.76 M =   1270.21

_chemical_formula_sum            'C39 H34 Au2 Cl8 N2 P2'
_chemical_formula_moiety         'C37 H32 Au2 Cl2 N2 P2, 2(C1 H1 Cl3)'
_chemical_compound_source        'Research School of Chemistry'
_chemical_formula_weight         1270.21


_cell_measurement_reflns_used    268330
_cell_measurement_theta_min      2.55
_cell_measurement_theta_max      27
_cell_measurement_temperature    200

_exptl_crystal_description       lath
_exptl_crystal_colour            colourless
_exptl_crystal_size_min          0.050
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_max          0.350

_exptl_crystal_density_diffrn    1.977
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             2424
_exptl_absorpt_coefficient_mu    7.476

# Absorption correction 

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 0 0 0.120
0 -1 0 0.050
0 0 1 0.050
0 0 -1 0.010
-8 -9 0 0.184
1 3 0 0.140
-1 9 0 0.110


_exptl_absorpt_correction_type   integration
_exptl_absorpt_correction_T_min  0.196
_exptl_absorpt_correction_T_max  0.643
_exptl_absorpt_process_details   
;
Gaussian integration (Coppens, 1970)
;

# For a Kappa CCD, set Tmin to 1.0 and 
# Tmax to the ratio of max:min frame scales in scale_all.log 
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_method       ω

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'COLLECT (Nonius, 2001).'
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'Ortep-3 for windows (Farrugia, 1997)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        ?

_diffrn_ambient_temperature      200
_diffrn_reflns_number            86196
_reflns_number_total             9800
_diffrn_reflns_av_R_equivalents  0.055
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 9800 
# Theoretical number of reflections is about 19613 


_diffrn_reflns_theta_min         2.565
_diffrn_reflns_theta_max         27.504
_diffrn_measured_fraction_theta_max 0.997

_diffrn_reflns_theta_full        27.504
_diffrn_measured_fraction_theta_full 0.997


_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_reflns_limit_h_min              -14
_reflns_limit_h_max              14
_reflns_limit_k_min              0
_reflns_limit_k_max              30
_reflns_limit_l_min              0
_reflns_limit_l_max              21

_oxford_diffrn_Wilson_B_factor   2.98
_oxford_diffrn_Wilson_scale      36.91

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

_refine_diff_density_min         -2.00
_refine_diff_density_max         4.74


# The current dictionary definitions do not cover the 
# situation where the reflections used for refinement were 
# selected by a user-defined sigma threshold 


# The values actually used during refinement 
_oxford_reflns_threshold_expression_ref I>-10.0\s(I)
_refine_ls_number_reflns         9784
_refine_ls_number_restraints     0
_refine_ls_number_parameters     478
_oxford_refine_ls_R_factor_ref   0.0770
_refine_ls_wR_factor_ref         0.1796
_refine_ls_goodness_of_fit_ref   0.9959
_refine_ls_shift/su_max          0.0007803
_refine_ls_shift/su_mean         0.0000100


# The values computed from all data 
_oxford_reflns_number_all        9784
_refine_ls_R_factor_all          0.0770
_refine_ls_wR_factor_all         0.1796

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                8386
_refine_ls_R_factor_gt           0.0670
_refine_ls_wR_factor_gt          0.1751

# choose from: rm (reference molecule of known chirality), 
# ad (anomolous dispersion - Flack), rmad (rm and ad), 
# syn (from synthesis), unk (unknown) or . (not applicable). 
_chemical_absolute_configuration .


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr # none, undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)] 
 where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)²]² 
 Ai are: 
 142. 229. 142. 62.5 15.1 
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atoms attached to an atom.

# ..._refinement_flags_... 
# . no refinement constraints           S special position constraint on site
# G rigid group refinement of site      R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond)  P partial occupancy constraint


loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
Au1 Au 0.70211(4) 0.495523(16) 0.25898(3) 0.0369 1.0000 Uani . . . . . .
Au2 Au 0.85904(4) 0.291080(17) 0.57048(3) 0.0397 1.0000 Uani . . . . . .
Cl1 Cl 0.5851(3) 0.57411(12) 0.2183(2) 0.0521 1.0000 Uani . . . . . .
Cl2 Cl 0.9897(3) 0.25782(13) 0.4889(2) 0.0527 1.0000 Uani . . . . . .
Cl101 Cl 0.6455(6) 0.3579(4) -0.0209(4) 0.1308 1.0000 Uani . . . . . .
Cl102 Cl 0.6957(12) 0.2603(3) 0.0823(6) 0.1878 1.0000 Uani . . . . . .
Cl103 Cl 0.8281(7) 0.2794(3) -0.0481(5) 0.1213 1.0000 Uani . . . . . .
Cl201 Cl 0.4185(5) 0.4652(3) 0.0766(3) 0.1041 1.0000 Uani . . . . . .
Cl202 Cl 0.2095(6) 0.4723(5) -0.0489(4) 0.1608 1.0000 Uani . . . . . .
Cl203 Cl 0.3250(8) 0.3659(3) -0.0113(5) 0.1399 1.0000 Uani . . . . . .
N1 N 0.8144(8) 0.4400(3) 0.4622(6) 0.0367 1.0000 Uani . . . . . .
N2 N 0.6715(9) 0.4187(4) 0.5479(6) 0.0403 1.0000 Uani . . . . . .
P1 P 0.8087(2) 0.41658(11) 0.29597(16) 0.0347 1.0000 Uani . . . . . .
P2 P 0.7307(2) 0.32894(11) 0.64566(17) 0.0353 1.0000 Uani . . . . . .
C1 C 0.7047(10) 0.4069(4) 0.4700(7) 0.0405 1.0000 Uani . . . . . .
C2 C 0.7984(9) 0.4994(4) 0.4714(6) 0.0320 1.0000 Uani . . . . . .
C3 C 0.8650(10) 0.5388(5) 0.4359(7) 0.0441 1.0000 Uani . . . . . .
C4 C 0.8447(12) 0.5971(5) 0.4472(8) 0.0485 1.0000 Uani . . . . . .
C5 C 0.7673(11) 0.6154(5) 0.4973(8) 0.0474 1.0000 Uani . . . . . .
C6 C 0.7041(10) 0.5760(4) 0.5386(7) 0.0396 1.0000 Uani . . . . . .
C7 C 0.6323(11) 0.5926(5) 0.5965(8) 0.0479 1.0000 Uani . . . . . .
C8 C 0.5842(12) 0.5528(6) 0.6417(9) 0.0538 1.0000 Uani . . . . . .
C9 C 0.5966(11) 0.4954(5) 0.6278(7) 0.0458 1.0000 Uani . . . . . .
C10 C 0.6587(9) 0.4761(5) 0.5673(6) 0.0364 1.0000 Uani . . . . . .
C11 C 0.7161(9) 0.5156(4) 0.5254(7) 0.0378 1.0000 Uani . . . . . .
C21 C 0.8833(10) 0.4164(5) 0.4054(7) 0.0426 1.0000 Uani . . . . . .
C22 C 0.6117(10) 0.3725(4) 0.5842(7) 0.0392 1.0000 Uani . . . . . .
C31 C 0.9311(10) 0.4023(4) 0.2387(7) 0.0411 1.0000 Uani . . . . . .
C32 C 0.8944(13) 0.3956(8) 0.1541(9) 0.0696 1.0000 Uani . . . . . .
C33 C 0.9832(14) 0.3854(7) 0.1055(9) 0.0688 1.0000 Uani . . . . . .
C34 C 1.1014(15) 0.3828(7) 0.1395(10) 0.0690 1.0000 Uani . . . . . .
C35 C 1.1384(14) 0.3889(7) 0.2210(11) 0.0683 1.0000 Uani . . . . . .
C36 C 1.0510(12) 0.3987(6) 0.2722(9) 0.0586 1.0000 Uani . . . . . .
C41 C 0.7109(9) 0.3537(5) 0.2827(6) 0.0380 1.0000 Uani . . . . . .
C42 C 0.7523(13) 0.3018(5) 0.3185(8) 0.0512 1.0000 Uani . . . . . .
C43 C 0.6735(15) 0.2550(5) 0.3068(9) 0.0587 1.0000 Uani . . . . . .
C44 C 0.5609(17) 0.2578(7) 0.2641(11) 0.0747 1.0000 Uani . . . . . .
C45 C 0.5179(12) 0.3109(7) 0.2253(10) 0.0630 1.0000 Uani . . . . . .
C46 C 0.5965(11) 0.3571(6) 0.2358(8) 0.0500 1.0000 Uani . . . . . .
C51 C 0.8071(10) 0.3817(5) 0.7195(7) 0.0430 1.0000 Uani . . . . . .
C52 C 0.9064(11) 0.4098(5) 0.7001(9) 0.0517 1.0000 Uani . . . . . .
C53 C 0.9622(13) 0.4505(6) 0.7528(10) 0.0606 1.0000 Uani . . . . . .
C54 C 0.9232(13) 0.4636(6) 0.8246(10) 0.0602 1.0000 Uani . . . . . .
C55 C 0.8221(15) 0.4358(6) 0.8438(10) 0.0671 1.0000 Uani . . . . . .
C56 C 0.7673(13) 0.3950(6) 0.7917(9) 0.0584 1.0000 Uani . . . . . .
C61 C 0.6565(10) 0.2768(4) 0.7022(7) 0.0389 1.0000 Uani . . . . . .
C62 C 0.5586(9) 0.2918(4) 0.7391(7) 0.0357 1.0000 Uani . . . . . .
C63 C 0.5119(11) 0.2526(6) 0.7879(8) 0.0495 1.0000 Uani . . . . . .
C64 C 0.5596(11) 0.1983(6) 0.8010(9) 0.0549 1.0000 Uani . . . . . .
C65 C 0.6575(12) 0.1845(5) 0.7640(8) 0.0527 1.0000 Uani . . . . . .
C66 C 0.7048(10) 0.2229(4) 0.7133(8) 0.0419 1.0000 Uani . . . . . .
C101 C 0.688(2) 0.2866(11) -0.0180(15) 0.1112 1.0000 Uani . . . . . .
C201 C 0.3449(16) 0.4371(8) -0.0177(10) 0.0747 1.0000 Uani . . . . . .
H11 H 0.6397 0.4172 0.4273 0.0485 1.0000 Uiso R . . . . .
H12 H 0.7213 0.3674 0.4662 0.0485 1.0000 Uiso R . . . . .
H31 H 0.9237 0.5267 0.4043 0.0530 1.0000 Uiso R . . . . .
H41 H 0.8855 0.6242 0.4193 0.0583 1.0000 Uiso R . . . . .
H51 H 0.7560 0.6550 0.5043 0.0569 1.0000 Uiso R . . . . .
H71 H 0.6172 0.6318 0.6042 0.0575 1.0000 Uiso R . . . . .
H81 H 0.5413 0.5649 0.6834 0.0646 1.0000 Uiso R . . . . .
H91 H 0.5620 0.4687 0.6601 0.0549 1.0000 Uiso R . . . . .
H211 H 0.9570 0.4373 0.4098 0.0511 1.0000 Uiso R . . . . .
H212 H 0.9014 0.3780 0.4210 0.0511 1.0000 Uiso R . . . . .
H221 H 0.5592 0.3875 0.6183 0.0471 1.0000 Uiso R . . . . .
H222 H 0.5657 0.3500 0.5421 0.0471 1.0000 Uiso R . . . . .
H321 H 0.8107 0.3981 0.1299 0.0838 1.0000 Uiso R . . . . .
H331 H 0.9593 0.3801 0.0480 0.0825 1.0000 Uiso R . . . . .
H341 H 1.1604 0.3765 0.1053 0.0828 1.0000 Uiso R . . . . .
H351 H 1.2225 0.3867 0.2440 0.0820 1.0000 Uiso R . . . . .
H361 H 1.0765 0.4027 0.3299 0.0703 1.0000 Uiso R . . . . .
H421 H 0.8320 0.2984 0.3499 0.0613 1.0000 Uiso R . . . . .
H431 H 0.7018 0.2196 0.3305 0.0707 1.0000 Uiso R . . . . .
H441 H 0.5094 0.2254 0.2591 0.0893 1.0000 Uiso R . . . . .
H451 H 0.4382 0.3141 0.1937 0.0757 1.0000 Uiso R . . . . .
H461 H 0.5705 0.3921 0.2096 0.0600 1.0000 Uiso R . . . . .
H521 H 0.9357 0.4011 0.6510 0.0621 1.0000 Uiso R . . . . .
H531 H 1.0303 0.4703 0.7392 0.0729 1.0000 Uiso R . . . . .
H541 H 0.9648 0.4914 0.8608 0.0722 1.0000 Uiso R . . . . .
H551 H 0.7919 0.4451 0.8924 0.0805 1.0000 Uiso R . . . . .
H561 H 0.6994 0.3751 0.8054 0.0701 1.0000 Uiso R . . . . .
H621 H 0.5238 0.3287 0.7309 0.0429 1.0000 Uiso R . . . . .
H631 H 0.4451 0.2633 0.8132 0.0594 1.0000 Uiso R . . . . .
H641 H 0.5262 0.1717 0.8340 0.0659 1.0000 Uiso R . . . . .
H651 H 0.6937 0.1479 0.7733 0.0632 1.0000 Uiso R . . . . .
H661 H 0.7699 0.2119 0.6866 0.0503 1.0000 Uiso R . . . . .
H1011 H 0.6286 0.2656 -0.0544 0.1333 1.0000 Uiso R . . . . .
H2011 H 0.3954 0.4438 -0.0573 0.0896 1.0000 Uiso R . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.2352(2)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Au1 . Cl1 . 2.294(3) yes
Au1 . P1 . 2.231(3) yes
Au2 . Cl2 . 2.291(3) yes
Au2 . P2 . 2.239(3) yes
Cl101 . C101 . 1.74(3) yes
Cl102 . C101 . 1.76(3) yes
Cl103 . C101 . 1.73(2) yes
Cl201 . C201 . 1.757(17) yes
Cl202 . C201 . 1.72(2) yes
Cl203 . C201 . 1.695(19) yes
N1 . C1 . 1.476(13) yes
N1 . C2 . 1.418(12) yes
N1 . C21 . 1.426(13) yes
N2 . C1 . 1.429(14) yes
N2 . C10 . 1.401(13) yes
N2 . C22 . 1.460(13) yes
P1 . C21 . 1.854(11) yes
P1 . C31 . 1.824(11) yes
P1 . C41 . 1.828(11) yes
P2 . C22 . 1.834(11) yes
P2 . C51 . 1.841(12) yes
P2 . C61 . 1.826(11) yes
C1 . H11 . 0.950 no
C1 . H12 . 0.950 no
C2 . C3 . 1.381(15) yes
C2 . C11 . 1.441(15) yes
C3 . C4 . 1.407(16) yes
C3 . H31 . 0.950 no
C4 . C5 . 1.367(18) yes
C4 . H41 . 0.950 no
C5 . C6 . 1.412(16) yes
C5 . H51 . 0.950 no
C6 . C7 . 1.406(16) yes
C6 . C11 . 1.448(13) yes
C7 . C8 . 1.364(18) yes
C7 . H71 . 0.950 no
C8 . C9 . 1.381(17) yes
C8 . H81 . 0.950 no
C9 . C10 . 1.389(15) yes
C9 . H91 . 0.950 no
C10 . C11 . 1.380(15) yes
C21 . H211 . 0.950 no
C21 . H212 . 0.950 no
C22 . H221 . 0.950 no
C22 . H222 . 0.950 no
C31 . C32 . 1.395(18) yes
C31 . C36 . 1.356(18) yes
C32 . C33 . 1.402(18) yes
C32 . H321 . 0.950 no
C33 . C34 . 1.34(2) yes
C33 . H331 . 0.950 no
C34 . C35 . 1.35(2) yes
C34 . H341 . 0.950 no
C35 . C36 . 1.418(18) yes
C35 . H351 . 0.950 no
C36 . H361 . 0.950 no
C41 . C42 . 1.398(16) yes
C41 . C46 . 1.373(16) yes
C42 . C43 . 1.400(18) yes
C42 . H421 . 0.950 no
C43 . C44 . 1.33(2) yes
C43 . H431 . 0.950 no
C44 . C45 . 1.45(2) yes
C44 . H441 . 0.950 no
C45 . C46 . 1.387(18) yes
C45 . H451 . 0.950 no
C46 . H461 . 0.950 no
C51 . C52 . 1.374(16) yes
C51 . C56 . 1.382(18) yes
C52 . C53 . 1.368(18) yes
C52 . H521 . 0.950 no
C53 . C54 . 1.37(2) yes
C53 . H531 . 0.950 no
C54 . C55 . 1.39(2) yes
C54 . H541 . 0.950 no
C55 . C56 . 1.360(19) yes
C55 . H551 . 0.950 no
C56 . H561 . 0.950 no
C61 . C62 . 1.386(15) yes
C61 . C66 . 1.377(14) yes
C62 . C63 . 1.386(15) yes
C62 . H621 . 0.950 no
C63 . C64 . 1.385(18) yes
C63 . H631 . 0.950 no
C64 . C65 . 1.382(19) yes
C64 . H641 . 0.950 no
C65 . C66 . 1.398(16) yes
C65 . H651 . 0.950 no
C66 . H661 . 0.950 no
C101 . H1011 . 0.950 no
C201 . H2011 . 0.950 no
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
Cl1 . Au1 . P1 . 177.35(11) yes
Cl2 . Au2 . P2 . 176.26(10) yes
C1 . N1 . C2 . 112.9(8) yes
C1 . N1 . C21 . 113.7(8) yes
C2 . N1 . C21 . 123.2(9) yes
C1 . N2 . C10 . 116.6(9) yes
C1 . N2 . C22 . 115.7(9) yes
C10 . N2 . C22 . 123.5(9) yes
Au1 . P1 . C21 . 113.3(4) yes
Au1 . P1 . C31 . 115.0(4) yes
C21 . P1 . C31 . 105.0(5) yes
Au1 . P1 . C41 . 111.3(4) yes
C21 . P1 . C41 . 105.7(5) yes
C31 . P1 . C41 . 105.9(5) yes
Au2 . P2 . C22 . 112.6(4) yes
Au2 . P2 . C51 . 111.7(4) yes
C22 . P2 . C51 . 101.3(5) yes
Au2 . P2 . C61 . 114.1(4) yes
C22 . P2 . C61 . 108.1(5) yes
C51 . P2 . C61 . 108.1(5) yes
N1 . C1 . N2 . 109.0(9) yes
N1 . C1 . H11 . 109.6 no
N2 . C1 . H11 . 109.6 no
N1 . C1 . H12 . 109.6 no
N2 . C1 . H12 . 109.6 no
H11 . C1 . H12 . 109.5 no
N1 . C2 . C3 . 121.8(9) yes
N1 . C2 . C11 . 115.6(8) yes
C3 . C2 . C11 . 122.4(9) yes
C2 . C3 . C4 . 119.0(11) yes
C2 . C3 . H31 . 120.5 no
C4 . C3 . H31 . 120.5 no
C3 . C4 . C5 . 121.5(10) yes
C3 . C4 . H41 . 119.3 no
C5 . C4 . H41 . 119.3 no
C4 . C5 . C6 . 120.6(10) yes
C4 . C5 . H51 . 119.7 no
C6 . C5 . H51 . 119.7 no
C5 . C6 . C7 . 122.7(10) yes
C5 . C6 . C11 . 120.2(11) yes
C7 . C6 . C11 . 117.0(10) yes
C6 . C7 . C8 . 120.6(10) yes
C6 . C7 . H71 . 119.7 no
C8 . C7 . H71 . 119.7 no
C7 . C8 . C9 . 121.3(11) yes
C7 . C8 . H81 . 119.4 no
C9 . C8 . H81 . 119.4 no
C8 . C9 . C10 . 121.1(11) yes
C8 . C9 . H91 . 119.5 no
C10 . C9 . H91 . 119.5 no
N2 . C10 . C9 . 124.3(10) yes
N2 . C10 . C11 . 117.2(9) yes
C9 . C10 . C11 . 118.4(10) yes
C6 . C11 . C2 . 116.0(9) yes
C6 . C11 . C10 . 121.3(10) yes
C2 . C11 . C10 . 122.5(9) yes
P1 . C21 . N1 . 116.1(8) yes
P1 . C21 . H211 . 107.8 no
N1 . C21 . H211 . 107.8 no
P1 . C21 . H212 . 107.8 no
N1 . C21 . H212 . 107.8 no
H211 . C21 . H212 . 109.5 no
P2 . C22 . N2 . 107.8(7) yes
P2 . C22 . H221 . 109.9 no
N2 . C22 . H221 . 109.9 no
P2 . C22 . H222 . 109.9 no
N2 . C22 . H222 . 109.9 no
H221 . C22 . H222 . 109.5 no
P1 . C31 . C32 . 115.3(9) yes
P1 . C31 . C36 . 125.0(10) yes
C32 . C31 . C36 . 119.7(11) yes
C31 . C32 . C33 . 118.8(13) yes
C31 . C32 . H321 . 120.6 no
C33 . C32 . H321 . 120.6 no
C32 . C33 . C34 . 120.7(14) yes
C32 . C33 . H331 . 119.7 no
C34 . C33 . H331 . 119.7 no
C33 . C34 . C35 . 121.3(13) yes
C33 . C34 . H341 . 119.4 no
C35 . C34 . H341 . 119.3 no
C34 . C35 . C36 . 119.7(15) yes
C34 . C35 . H351 . 120.2 no
C36 . C35 . H351 . 120.2 no
C35 . C36 . C31 . 119.8(14) yes
C35 . C36 . H361 . 120.1 no
C31 . C36 . H361 . 120.1 no
P1 . C41 . C42 . 120.7(9) yes
P1 . C41 . C46 . 119.6(9) yes
C42 . C41 . C46 . 119.7(11) yes
C41 . C42 . C43 . 118.3(13) yes
C41 . C42 . H421 . 120.8 no
C43 . C42 . H421 . 120.8 no
C42 . C43 . C44 . 123.1(14) yes
C42 . C43 . H431 . 118.5 no
C44 . C43 . H431 . 118.4 no
C43 . C44 . C45 . 119.1(13) yes
C43 . C44 . H441 . 120.5 no
C45 . C44 . H441 . 120.4 no
C44 . C45 . C46 . 117.9(13) yes
C44 . C45 . H451 . 121.1 no
C46 . C45 . H451 . 121.0 no
C45 . C46 . C41 . 121.8(13) yes
C45 . C46 . H461 . 119.1 no
C41 . C46 . H461 . 119.1 no
P2 . C51 . C52 . 117.9(10) yes
P2 . C51 . C56 . 123.0(9) yes
C52 . C51 . C56 . 119.2(12) yes
C51 . C52 . C53 . 118.9(13) yes
C51 . C52 . H521 . 120.6 no
C53 . C52 . H521 . 120.5 no
C52 . C53 . C54 . 122.1(12) yes
C52 . C53 . H531 . 119.0 no
C54 . C53 . H531 . 119.0 no
C53 . C54 . C55 . 119.2(13) yes
C53 . C54 . H541 . 120.4 no
C55 . C54 . H541 . 120.4 no
C54 . C55 . C56 . 118.7(14) yes
C54 . C55 . H551 . 120.6 no
C56 . C55 . H551 . 120.7 no
C51 . C56 . C55 . 122.0(13) yes
C51 . C56 . H561 . 119.0 no
C55 . C56 . H561 . 119.0 no
P2 . C61 . C62 . 121.1(8) yes
P2 . C61 . C66 . 119.0(9) yes
C62 . C61 . C66 . 119.7(10) yes
C61 . C62 . C63 . 119.6(10) yes
C61 . C62 . H621 . 120.2 no
C63 . C62 . H621 . 120.2 no
C62 . C63 . C64 . 122.0(11) yes
C62 . C63 . H631 . 119.0 no
C64 . C63 . H631 . 119.0 no
C63 . C64 . C65 . 117.4(11) yes
C63 . C64 . H641 . 121.3 no
C65 . C64 . H641 . 121.3 no
C64 . C65 . C66 . 121.6(11) yes
C64 . C65 . H651 . 119.2 no
C66 . C65 . H651 . 119.2 no
C65 . C66 . C61 . 119.7(11) yes
C65 . C66 . H661 . 120.1 no
C61 . C66 . H661 . 120.2 no
Cl102 . C101 . Cl101 . 109.4(13) yes
Cl102 . C101 . Cl103 . 109.9(15) yes
Cl101 . C101 . Cl103 . 109.9(13) yes
Cl102 . C101 . H1011 . 109.2 no
Cl101 . C101 . H1011 . 109.2 no
Cl103 . C101 . H1011 . 109.2 no
Cl201 . C201 . Cl202 . 109.4(10) yes
Cl201 . C201 . Cl203 . 111.3(10) yes
Cl202 . C201 . Cl203 . 112.2(11) yes
Cl201 . C201 . H2011 . 107.9 no
Cl202 . C201 . H2011 . 107.9 no
Cl203 . C201 . H2011 . 107.9 no


_iucr_refine_instruction_details_constraints 
;
#
# Punched on 23/03/14 at 09:52:58
#
#LIST     12                                                                    
BLOCK SCALE X'S, U'S 
RIDE C   (   1,X'S) H   (  11,X'S) H   (  12,X'S) 
RIDE C   (   3,X'S) H   (  31,X'S) 
RIDE C   (   4,X'S) H   (  41,X'S) 
RIDE C   (   5,X'S) H   (  51,X'S) 
RIDE C   (   7,X'S) H   (  71,X'S) 
RIDE C   (   8,X'S) H   (  81,X'S) 
RIDE C   (   9,X'S) H   (  91,X'S) 
RIDE C   (  21,X'S) H   ( 211,X'S) H   ( 212,X'S) 
RIDE C   (  22,X'S) H   ( 221,X'S) H   ( 222,X'S) 
RIDE C   (  32,X'S) H   ( 321,X'S) 
RIDE C   (  33,X'S) H   ( 331,X'S) 
RIDE C   (  34,X'S) H   ( 341,X'S) 
RIDE C   (  35,X'S) H   ( 351,X'S) 
RIDE C   (  36,X'S) H   ( 361,X'S) 
RIDE C   (  42,X'S) H   ( 421,X'S) 
RIDE C   (  43,X'S) H   ( 431,X'S) 
RIDE C   (  44,X'S) H   ( 441,X'S) 
RIDE C   (  45,X'S) H   ( 451,X'S) 
RIDE C   (  46,X'S) H   ( 461,X'S) 
RIDE C   (  52,X'S) H   ( 521,X'S) 
RIDE C   (  53,X'S) H   ( 531,X'S) 
RIDE C   (  54,X'S) H   ( 541,X'S) 
RIDE C   (  55,X'S) H   ( 551,X'S) 
RIDE C   (  56,X'S) H   ( 561,X'S) 
RIDE C   (  62,X'S) H   ( 621,X'S) 
RIDE C   (  63,X'S) H   ( 631,X'S) 
RIDE C   (  64,X'S) H   ( 641,X'S) 
RIDE C   (  65,X'S) H   ( 651,X'S) 
RIDE C   (  66,X'S) H   ( 661,X'S) 
RIDE C   ( 101,X'S) H   (1011,X'S) 
RIDE C   ( 201,X'S) H   (2011,X'S) 
END                                                                             
;


_iucr_refine_instruction_details_restraints 
;
#
# Punched on 23/03/14 at 09:52:58
#
#LIST     16                                                                    
NO 
REM   HREST   START (DO NOT REMOVE THIS LINE) 
REM   HREST   END (DO NOT REMOVE THIS LINE) 
END                                                                             
;

# Manually omitted reflections

loop_
_oxford_refln_omitted_index_h
_oxford_refln_omitted_index_k
_oxford_refln_omitted_index_l
_oxford_refln_omitted_flag
_oxford_refln_omitted_details
0 0 4 x .
1 1 1 x .
0 10 0 x .
-6 0 3 x .
-2 0 7 x .
5 5 0 x .
4 0 4 x .
0 2 5 x .
3 5 7 x .
2 3 4 x .
6 2 8 x .
5 7 5 x .
3 4 6 x .
2 1 4 x .
1 10 2 x .
6 12 2 x .

_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: chloroform/pentane'
_chemical_properties_physical    'Rapid desolvation'
