#------------------------------------------------------------------------------
#$Date: 2016-02-16 02:10:39 +0100 (mar 16 de feb de 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/52/7105279.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7105279
loop_
_publ_author_name
'Constable, Edwin C'
'Housecroft, Catherine E'
'Neuburger, Markus'
'Rösel, Pirmin'
_publ_section_title
;
 Clicking hard-core sugar balls.
;
_journal_issue                   10
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              1628
_journal_page_last               1630
_journal_paper_doi               10.1039/b924103e
_journal_volume                  46
_journal_year                    2010
_chemical_formula_moiety         'C48 H36 N6 O2 Ru, C2 H4 Cl2, 2(F6 P)'
_chemical_formula_sum            'C50 H40 Cl2 F12 N6 O2 P2 Ru'
_chemical_formula_weight         1218.81
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             09-08-11
_audit_creation_method           CRYSTALS_ver_12.86
_cell_angle_alpha                90
_cell_angle_beta                 106.5980(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.0227(4)
_cell_length_b                   26.5826(8)
_cell_length_c                   15.1718(5)
_cell_measurement_reflns_used    9912
_cell_measurement_temperature    123
_cell_measurement_theta_max      32089
_cell_measurement_theta_min      3
_cell_volume                     5033.3(3)
_computing_cell_refinement       'Apex2 (Bruker AXS, 2006)'
_computing_data_collection       'Apex2 (Bruker AXS, 2006)'
_computing_data_reduction        'Apex2 (Bruker AXS, 2006)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      123
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'Bruker Kappa Apex2'
_diffrn_measurement_device_type  Area
_diffrn_measurement_method       'φ & ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.030
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            63295
_diffrn_reflns_theta_full        31.506
_diffrn_reflns_theta_max         31.506
_diffrn_reflns_theta_min         1.596
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.574
_exptl_absorpt_correction_T_max  0.96
_exptl_absorpt_correction_T_min  0.93
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.608
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2456
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.79
_refine_diff_density_min         -0.87
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0861
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     676
_refine_ls_number_reflns         11899
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0468
_refine_ls_R_factor_gt           0.0336
_refine_ls_shift/su_max          0.001657
_refine_ls_structure_factor_coef F
_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:
0.161 0.114 0.473E-01
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0587
_refine_ls_wR_factor_gt          0.0357
_refine_ls_wR_factor_ref         0.0341
_reflns_limit_h_max              18
_reflns_limit_h_min              -19
_reflns_limit_k_max              39
_reflns_limit_k_min              0
_reflns_limit_l_max              22
_reflns_limit_l_min              0
_reflns_number_gt                13001
_reflns_number_total             16714
_reflns_threshold_expression     I>2.0σ(I)
_oxford_diffrn_Wilson_B_factor   1.53
_oxford_diffrn_Wilson_scale      198.81
_oxford_refine_ls_r_factor_ref   0.0312
_oxford_refine_ls_scale          0.07197(5)
_oxford_reflns_number_all        16684
_oxford_reflns_threshold_expression_ref I>3.0\s(I)
_oxford_structure_analysis_title 'pr392_123k_0m in P2(1)/n'
_cod_data_source_file            b924103e.txt
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C50 H40 Cl2 F12 N6 O2 P2 Ru1'
_cod_database_code               7105279
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
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
Ru1 Ru 0.726700(10) 0.609439(4) 0.868698(8) 0.0149 1.0000 Uani . . . . . . .
N1 N 0.76000(11) 0.67248(5) 0.95121(9) 0.0164 1.0000 Uani . . . . . . .
N2 N 0.67385(11) 0.66574(5) 0.77168(9) 0.0171 1.0000 Uani . . . . . . .
N3 N 0.58664(11) 0.60060(5) 0.90440(9) 0.0185 1.0000 Uani . . . . . . .
N4 N 0.77577(11) 0.56129(5) 0.97907(9) 0.0172 1.0000 Uani . . . . . . .
N5 N 0.86816(11) 0.60995(5) 0.83342(9) 0.0189 1.0000 Uani . . . . . . .
N6 N 0.69908(12) 0.55305(5) 0.77151(9) 0.0188 1.0000 Uani . . . . . . .
O1 O 1.07684(12) 0.64914(5) 1.37397(9) 0.0324 1.0000 Uani . . . . . . .
O2 O 0.55048(12) 0.74562(5) 0.30123(8) 0.0311 1.0000 Uani . . . . . . .
C1 C 0.80006(13) 0.67319(6) 1.04344(10) 0.0187 1.0000 Uani . . . . . . .
C2 C 0.81956(13) 0.71740(6) 1.09516(11) 0.0194 1.0000 Uani . . . . . . .
C3 C 0.79445(14) 0.76290(6) 1.04790(11) 0.0223 1.0000 Uani . . . . . . .
C4 C 0.75318(14) 0.76279(6) 0.95322(11) 0.0216 1.0000 Uani . . . . . . .
C5 C 0.73717(13) 0.71727(6) 0.90585(10) 0.0174 1.0000 Uani . . . . . . .
C6 C 0.69377(13) 0.71341(6) 0.80577(10) 0.0173 1.0000 Uani . . . . . . .
C7 C 0.67314(14) 0.75503(6) 0.74773(11) 0.0216 1.0000 Uani . . . . . . .
C8 C 0.62739(15) 0.74841(6) 0.65423(11) 0.0224 1.0000 Uani . . . . . . .
C9 C 0.60231(13) 0.69988(6) 0.61894(10) 0.0193 1.0000 Uani . . . . . . .
C10 C 0.62868(13) 0.65978(6) 0.68079(10) 0.0181 1.0000 Uani . . . . . . .
C11 C 0.49095(14) 0.62064(7) 0.86008(12) 0.0248 1.0000 Uani . . . . . . .
C12 C 0.40053(15) 0.61387(8) 0.88926(14) 0.0295 1.0000 Uani . . . . . . .
C13 C 0.40814(16) 0.58588(8) 0.96762(14) 0.0312 1.0000 Uani . . . . . . .
C14 C 0.50605(16) 0.56480(7) 1.01393(13) 0.0277 1.0000 Uani . . . . . . .
C15 C 0.59431(14) 0.57234(6) 0.98093(11) 0.0207 1.0000 Uani . . . . . . .
C16 C 0.70145(13) 0.55141(6) 1.02430(11) 0.0191 1.0000 Uani . . . . . . .
C17 C 0.72811(16) 0.52526(7) 1.10725(12) 0.0250 1.0000 Uani . . . . . . .
C18 C 0.83271(16) 0.50983(7) 1.14580(12) 0.0278 1.0000 Uani . . . . . . .
C19 C 0.90814(15) 0.51958(7) 1.09977(12) 0.0253 1.0000 Uani . . . . . . .
C20 C 0.87674(14) 0.54491(6) 1.01635(11) 0.0208 1.0000 Uani . . . . . . .
C21 C 0.95547(14) 0.63769(7) 0.87400(12) 0.0237 1.0000 Uani . . . . . . .
C22 C 1.04768(15) 0.63644(7) 0.84604(14) 0.0286 1.0000 Uani . . . . . . .
C23 C 1.05028(16) 0.60607(8) 0.77281(14) 0.0307 1.0000 Uani . . . . . . .
C24 C 0.96129(16) 0.57741(7) 0.73026(13) 0.0279 1.0000 Uani . . . . . . .
C25 C 0.87092(14) 0.57944(6) 0.76199(11) 0.0209 1.0000 Uani . . . . . . .
C26 C 0.77412(14) 0.54901(6) 0.72487(11) 0.0206 1.0000 Uani . . . . . . .
C27 C 0.75719(17) 0.51817(7) 0.64775(12) 0.0282 1.0000 Uani . . . . . . .
C28 C 0.66380(18) 0.49014(7) 0.61960(13) 0.0331 1.0000 Uani . . . . . . .
C29 C 0.59059(17) 0.49257(7) 0.66945(14) 0.0304 1.0000 Uani . . . . . . .
C30 C 0.61058(15) 0.52443(6) 0.74488(12) 0.0234 1.0000 Uani . . . . . . .
C31 C 0.86648(15) 0.71571(6) 1.19617(11) 0.0220 1.0000 Uani . . . . . . .
C32 C 0.83599(18) 0.75113(7) 1.25163(12) 0.0307 1.0000 Uani . . . . . . .
C33 C 0.8847(2) 0.75060(8) 1.34597(13) 0.0368 1.0000 Uani . . . . . . .
C34 C 0.96344(19) 0.71574(8) 1.38505(13) 0.0348 1.0000 Uani . . . . . . .
C35 C 0.99306(15) 0.68006(6) 1.32990(12) 0.0255 1.0000 Uani . . . . . . .
C36 C 0.94475(14) 0.67960(6) 1.23558(11) 0.0223 1.0000 Uani . . . . . . .
C37 C 1.07990(15) 0.59905(7) 1.33920(13) 0.0273 1.0000 Uani . . . . . . .
C38 C 1.00689(16) 0.56538(7) 1.36715(14) 0.0293 1.0000 Uani . . . . . . .
C39 C 0.9498(2) 0.53762(9) 1.39223(18) 0.0427 1.0000 Uani . . . . . . .
C41 C 0.54893(13) 0.69115(6) 0.52023(11) 0.0200 1.0000 Uani . . . . . . .
C42 C 0.47246(14) 0.65290(7) 0.49275(12) 0.0232 1.0000 Uani . . . . . . .
C43 C 0.41927(15) 0.64664(7) 0.40018(12) 0.0257 1.0000 Uani . . . . . . .
C44 C 0.44122(15) 0.67705(7) 0.33318(12) 0.0253 1.0000 Uani . . . . . . .
C45 C 0.51869(15) 0.71449(6) 0.36057(11) 0.0233 1.0000 Uani . . . . . . .
C46 C 0.57168(15) 0.72189(6) 0.45343(11) 0.0226 1.0000 Uani . . . . . . .
C47 C 0.49051(18) 0.74243(8) 0.20598(12) 0.0330 1.0000 Uani . . . . . . .
C48 C 0.53352(18) 0.78048(8) 0.15648(12) 0.0327 1.0000 Uani . . . . . . .
C49 C 0.5661(2) 0.81187(9) 0.11608(14) 0.0400 1.0000 Uani . . . . . . .
P1 P 0.27784(4) 0.572131(18) 0.62324(3) 0.0272 1.0000 Uani . . . . . . .
F1 F 0.15162(11) 0.57292(6) 0.60950(12) 0.0522 1.0000 Uani . . . . . . .
F2 F 0.40302(11) 0.57183(7) 0.63731(13) 0.0593 1.0000 Uani . . . . . . .
F3 F 0.26360(14) 0.52037(5) 0.56687(11) 0.0507 1.0000 Uani . . . . . . .
F4 F 0.29494(16) 0.54157(6) 0.71675(10) 0.0580 1.0000 Uani . . . . . . .
F5 F 0.28845(13) 0.62420(5) 0.67859(10) 0.0475 1.0000 Uani . . . . . . .
F6 F 0.26042(11) 0.60304(5) 0.52993(9) 0.0421 1.0000 Uani . . . . . . .
P2 P 0.80238(4) 0.398013(17) 0.88212(3) 0.0237 1.0000 Uani . . . . . . .
F7 F 0.68227(10) 0.41825(6) 0.85647(9) 0.0415 1.0000 Uani . . . . . . .
F8 F 0.92331(10) 0.37701(5) 0.90695(9) 0.0375 1.0000 Uani . . . . . . .
F9 F 0.82824(12) 0.42498(5) 0.97991(8) 0.0418 1.0000 Uani . . . . . . .
F10 F 0.76722(12) 0.34844(5) 0.92610(11) 0.0456 1.0000 Uani . . . . . . .
F11 F 0.77798(11) 0.37011(5) 0.78491(9) 0.0404 1.0000 Uani . . . . . . .
F12 F 0.83866(11) 0.44725(5) 0.83830(9) 0.0387 1.0000 Uani . . . . . . .
C51 C 0.2937(2) 0.39302(9) 0.58692(19) 0.0441 1.0000 Uani . . . . . . .
C52 C 0.2750(2) 0.36616(11) 0.66750(18) 0.0472 1.0000 Uani . . . . . . .
Cl1 Cl 0.19674(6) 0.37217(3) 0.48475(4) 0.0546 1.0000 Uani . . . . . . .
Cl2 Cl 0.37401(8) 0.38484(4) 0.77015(6) 0.0831 1.0000 Uani . . . . . . .
H11 H 0.8147 0.6423 1.0733 0.0230 1.0000 Uiso R . . . . . .
H31 H 0.8055 0.7930 1.0798 0.0273 1.0000 Uiso R . . . . . .
H41 H 0.7359 0.7929 0.9214 0.0259 1.0000 Uiso R . . . . . .
H71 H 0.6885 0.7872 0.7709 0.0271 1.0000 Uiso R . . . . . .
H81 H 0.6127 0.7761 0.6157 0.0261 1.0000 Uiso R . . . . . .
H101 H 0.6147 0.6269 0.6581 0.0225 1.0000 Uiso R . . . . . .
H111 H 0.4867 0.6394 0.8081 0.0298 1.0000 Uiso R . . . . . .
H121 H 0.3354 0.6281 0.8553 0.0358 1.0000 Uiso R . . . . . .
H131 H 0.3491 0.5815 0.9892 0.0397 1.0000 Uiso R . . . . . .
H141 H 0.5137 0.5464 1.0663 0.0348 1.0000 Uiso R . . . . . .
H171 H 0.6757 0.5185 1.1371 0.0320 1.0000 Uiso R . . . . . .
H181 H 0.8516 0.4933 1.2011 0.0339 1.0000 Uiso R . . . . . .
H191 H 0.9791 0.5092 1.1240 0.0307 1.0000 Uiso R . . . . . .
H201 H 0.9253 0.5509 0.9845 0.0244 1.0000 Uiso R . . . . . .
H211 H 0.9524 0.6581 0.9229 0.0283 1.0000 Uiso R . . . . . .
H221 H 1.1064 0.6555 0.8761 0.0362 1.0000 Uiso R . . . . . .
H231 H 1.1109 0.6051 0.7526 0.0396 1.0000 Uiso R . . . . . .
H241 H 0.9613 0.5569 0.6810 0.0358 1.0000 Uiso R . . . . . .
H271 H 0.8080 0.5164 0.6154 0.0360 1.0000 Uiso R . . . . . .
H281 H 0.6514 0.4702 0.5673 0.0400 1.0000 Uiso R . . . . . .
H291 H 0.5288 0.4740 0.6538 0.0359 1.0000 Uiso R . . . . . .
H301 H 0.5611 0.5262 0.7777 0.0279 1.0000 Uiso R . . . . . .
H321 H 0.7829 0.7748 1.2251 0.0369 1.0000 Uiso R . . . . . .
H331 H 0.8634 0.7743 1.3842 0.0449 1.0000 Uiso R . . . . . .
H341 H 0.9962 0.7160 1.4483 0.0414 1.0000 Uiso R . . . . . .
H361 H 0.9655 0.6560 1.1981 0.0269 1.0000 Uiso R . . . . . .
H371 H 1.1518 0.5870 1.3653 0.0328 1.0000 Uiso R . . . . . .
H372 H 1.0643 0.5991 1.2736 0.0330 1.0000 Uiso R . . . . . .
H391 H 0.9056 0.5160 1.4116 0.0548 1.0000 Uiso R . . . . . .
H421 H 0.4564 0.6320 0.5367 0.0280 1.0000 Uiso R . . . . . .
H431 H 0.3674 0.6216 0.3821 0.0306 1.0000 Uiso R . . . . . .
H441 H 0.4062 0.6720 0.2720 0.0302 1.0000 Uiso R . . . . . .
H461 H 0.6238 0.7474 0.4711 0.0275 1.0000 Uiso R . . . . . .
H471 H 0.4149 0.7488 0.1990 0.0395 1.0000 Uiso R . . . . . .
H472 H 0.4991 0.7097 0.1821 0.0393 1.0000 Uiso R . . . . . .
H491 H 0.5908 0.8368 0.0840 0.0487 1.0000 Uiso R . . . . . .
H511 H 0.2891 0.4289 0.5950 0.0545 1.0000 Uiso R . . . . . .
H512 H 0.3652 0.3857 0.5812 0.0546 1.0000 Uiso R . . . . . .
H521 H 0.2061 0.3743 0.6746 0.0573 1.0000 Uiso R . . . . . .
H522 H 0.2815 0.3299 0.6586 0.0571 1.0000 Uiso R . . . . . .
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'
F 0.0171 0.0103 3.5392 10.2825 2.6412 4.2944 1.5170 0.2615 1.0243 26.1476
0.2776 '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'
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
N1 . Ru1 . N2 . 79.28(5) yes
N1 . Ru1 . N3 . 88.95(5) yes
N2 . Ru1 . N3 . 97.45(5) yes
N1 . Ru1 . N4 . 92.80(5) yes
N2 . Ru1 . N4 . 171.41(5) yes
N3 . Ru1 . N4 . 78.90(5) yes
N1 . Ru1 . N5 . 95.95(5) yes
N2 . Ru1 . N5 . 87.19(5) yes
N3 . Ru1 . N5 . 173.82(5) yes
N4 . Ru1 . N5 . 97.04(5) yes
N1 . Ru1 . N6 . 171.39(5) yes
N2 . Ru1 . N6 . 93.58(5) yes
N3 . Ru1 . N6 . 96.80(5) yes
N4 . Ru1 . N6 . 94.58(5) yes
N5 . Ru1 . N6 . 78.77(6) yes
Ru1 . N1 . C1 . 126.45(11) yes
Ru1 . N1 . C5 . 115.15(10) yes
C1 . N1 . C5 . 118.40(13) yes
Ru1 . N2 . C6 . 114.35(10) yes
Ru1 . N2 . C10 . 127.00(11) yes
C6 . N2 . C10 . 118.55(13) yes
Ru1 . N3 . C11 . 125.94(11) yes
Ru1 . N3 . C15 . 115.62(11) yes
C11 . N3 . C15 . 118.44(15) yes
Ru1 . N4 . C16 . 115.43(11) yes
Ru1 . N4 . C20 . 125.55(11) yes
C16 . N4 . C20 . 118.37(13) yes
Ru1 . N5 . C21 . 125.83(12) yes
Ru1 . N5 . C25 . 115.56(11) yes
C21 . N5 . C25 . 118.61(15) yes
Ru1 . N6 . C26 . 115.07(11) yes
Ru1 . N6 . C30 . 125.91(12) yes
C26 . N6 . C30 . 118.65(14) yes
C35 . O1 . C37 . 118.43(14) yes
C45 . O2 . C47 . 116.47(15) yes
N1 . C1 . C2 . 123.40(14) yes
N1 . C1 . H11 . 117.3 no
C2 . C1 . H11 . 119.3 no
C1 . C2 . C3 . 117.54(14) yes
C1 . C2 . C31 . 120.79(14) yes
C3 . C2 . C31 . 121.67(14) yes
C2 . C3 . C4 . 119.75(15) yes
C2 . C3 . H31 . 120.1 no
C4 . C3 . H31 . 120.1 no
C3 . C4 . C5 . 119.65(15) yes
C3 . C4 . H41 . 120.2 no
C5 . C4 . H41 . 120.1 no
C4 . C5 . N1 . 121.26(14) yes
C4 . C5 . C6 . 123.55(14) yes
N1 . C5 . C6 . 115.19(13) yes
C5 . C6 . N2 . 115.66(13) yes
C5 . C6 . C7 . 123.22(14) yes
N2 . C6 . C7 . 121.12(14) yes
C6 . C7 . C8 . 119.75(15) yes
C6 . C7 . H71 . 120.9 no
C8 . C7 . H71 . 119.3 no
C7 . C8 . C9 . 119.65(14) yes
C7 . C8 . H81 . 119.8 no
C9 . C8 . H81 . 120.6 no
C8 . C9 . C10 . 117.44(14) yes
C8 . C9 . C41 . 121.55(14) yes
C10 . C9 . C41 . 121.00(14) yes
C9 . C10 . N2 . 123.40(15) yes
C9 . C10 . H101 . 118.7 no
N2 . C10 . H101 . 117.9 no
N3 . C11 . C12 . 122.70(17) yes
N3 . C11 . H111 . 117.6 no
C12 . C11 . H111 . 119.7 no
C11 . C12 . C13 . 119.15(17) yes
C11 . C12 . H121 . 119.4 no
C13 . C12 . H121 . 121.5 no
C12 . C13 . C14 . 118.89(17) yes
C12 . C13 . H131 . 120.6 no
C14 . C13 . H131 . 120.5 no
C13 . C14 . C15 . 119.58(17) yes
C13 . C14 . H141 . 120.9 no
C15 . C14 . H141 . 119.6 no
C14 . C15 . N3 . 121.23(16) yes
C14 . C15 . C16 . 124.01(15) yes
N3 . C15 . C16 . 114.76(14) yes
C15 . C16 . N4 . 114.91(13) yes
C15 . C16 . C17 . 123.56(15) yes
N4 . C16 . C17 . 121.47(15) yes
C16 . C17 . C18 . 119.46(16) yes
C16 . C17 . H171 . 120.3 no
C18 . C17 . H171 . 120.2 no
C17 . C18 . C19 . 119.15(16) yes
C17 . C18 . H181 . 120.3 no
C19 . C18 . H181 . 120.6 no
C18 . C19 . C20 . 119.00(17) yes
C18 . C19 . H191 . 120.8 no
C20 . C19 . H191 . 120.2 no
C19 . C20 . N4 . 122.52(16) yes
C19 . C20 . H201 . 119.9 no
N4 . C20 . H201 . 117.6 no
N5 . C21 . C22 . 122.66(17) yes
N5 . C21 . H211 . 117.5 no
C22 . C21 . H211 . 119.9 no
C21 . C22 . C23 . 118.91(18) yes
C21 . C22 . H221 . 120.4 no
C23 . C22 . H221 . 120.7 no
C22 . C23 . C24 . 119.18(17) yes
C22 . C23 . H231 . 120.2 no
C24 . C23 . H231 . 120.6 no
C23 . C24 . C25 . 119.66(17) yes
C23 . C24 . H241 . 120.5 no
C25 . C24 . H241 . 119.8 no
C24 . C25 . N5 . 120.96(17) yes
C24 . C25 . C26 . 124.29(16) yes
N5 . C25 . C26 . 114.73(14) yes
C25 . C26 . N6 . 114.93(14) yes
C25 . C26 . C27 . 123.97(16) yes
N6 . C26 . C27 . 121.10(17) yes
C26 . C27 . C28 . 119.31(18) yes
C26 . C27 . H271 . 120.4 no
C28 . C27 . H271 . 120.3 no
C27 . C28 . C29 . 119.34(17) yes
C27 . C28 . H281 . 119.5 no
C29 . C28 . H281 . 121.1 no
C28 . C29 . C30 . 119.03(18) yes
C28 . C29 . H291 . 121.8 no
C30 . C29 . H291 . 119.1 no
C29 . C30 . N6 . 122.46(17) yes
C29 . C30 . H301 . 118.8 no
N6 . C30 . H301 . 118.8 no
C2 . C31 . C32 . 120.02(15) yes
C2 . C31 . C36 . 119.79(15) yes
C32 . C31 . C36 . 120.14(15) yes
C31 . C32 . C33 . 119.32(18) yes
C31 . C32 . H321 . 119.8 no
C33 . C32 . H321 . 120.9 no
C32 . C33 . C34 . 120.83(18) yes
C32 . C33 . H331 . 119.6 no
C34 . C33 . H331 . 119.5 no
C33 . C34 . C35 . 119.86(17) yes
C33 . C34 . H341 . 120.1 no
C35 . C34 . H341 . 120.1 no
C34 . C35 . O1 . 115.63(16) yes
C34 . C35 . C36 . 120.27(17) yes
O1 . C35 . C36 . 123.91(17) yes
C31 . C36 . C35 . 119.54(16) yes
C31 . C36 . H361 . 120.0 no
C35 . C36 . H361 . 120.4 no
O1 . C37 . C38 . 111.99(16) yes
O1 . C37 . H371 . 106.5 no
C38 . C37 . H371 . 108.4 no
O1 . C37 . H372 . 111.2 no
C38 . C37 . H372 . 109.9 no
H371 . C37 . H372 . 108.7 no
C37 . C38 . C39 . 178.0(2) yes
C38 . C39 . H391 . 179.8 no
C9 . C41 . C42 . 120.27(14) yes
C9 . C41 . C46 . 120.47(15) yes
C42 . C41 . C46 . 119.23(15) yes
C41 . C42 . C43 . 119.70(15) yes
C41 . C42 . H421 . 120.2 no
C43 . C42 . H421 . 120.1 no
C42 . C43 . C44 . 121.52(16) yes
C42 . C43 . H431 . 119.6 no
C44 . C43 . H431 . 118.9 no
C43 . C44 . C45 . 118.66(15) yes
C43 . C44 . H441 . 120.5 no
C45 . C44 . H441 . 120.9 no
C44 . C45 . O2 . 124.34(15) yes
C44 . C45 . C46 . 120.61(15) yes
O2 . C45 . C46 . 115.04(15) yes
C41 . C46 . C45 . 120.26(16) yes
C41 . C46 . H461 . 119.9 no
C45 . C46 . H461 . 119.8 no
O2 . C47 . C48 . 107.33(16) yes
O2 . C47 . H471 . 110.0 no
C48 . C47 . H471 . 110.3 no
O2 . C47 . H472 . 110.1 no
C48 . C47 . H472 . 109.2 no
H471 . C47 . H472 . 109.9 no
C47 . C48 . C49 . 178.4(3) yes
C48 . C49 . H491 . 179.2 no
F1 . P1 . F2 . 179.47(10) yes
F1 . P1 . F3 . 89.07(8) yes
F2 . P1 . F3 . 91.46(10) yes
F1 . P1 . F4 . 89.99(10) yes
F2 . P1 . F4 . 90.04(9) yes
F3 . P1 . F4 . 90.17(8) yes
F1 . P1 . F5 . 89.34(8) yes
F2 . P1 . F5 . 90.14(10) yes
F3 . P1 . F5 . 178.35(9) yes
F4 . P1 . F5 . 90.26(8) yes
F1 . P1 . F6 . 89.84(9) yes
F2 . P1 . F6 . 90.13(8) yes
F3 . P1 . F6 . 90.19(8) yes
F4 . P1 . F6 . 179.61(9) yes
F5 . P1 . F6 . 89.39(8) yes
F7 . P2 . F8 . 179.23(8) yes
F7 . P2 . F9 . 90.41(8) yes
F8 . P2 . F9 . 90.33(7) yes
F7 . P2 . F10 . 90.12(8) yes
F8 . P2 . F10 . 89.66(8) yes
F9 . P2 . F10 . 89.53(8) yes
F7 . P2 . F11 . 90.50(8) yes
F8 . P2 . F11 . 88.76(7) yes
F9 . P2 . F11 . 178.90(8) yes
F10 . P2 . F11 . 89.85(8) yes
F7 . P2 . F12 . 90.46(7) yes
F8 . P2 . F12 . 89.75(7) yes
F9 . P2 . F12 . 90.57(8) yes
F10 . P2 . F12 . 179.41(8) yes
F11 . P2 . F12 . 90.04(7) yes
C52 . C51 . Cl1 . 108.76(18) yes
C52 . C51 . H511 . 109.7 no
Cl1 . C51 . H511 . 111.3 no
C52 . C51 . H512 . 111.0 no
Cl1 . C51 . H512 . 108.4 no
H511 . C51 . H512 . 107.7 no
C51 . C52 . Cl2 . 109.5(2) yes
C51 . C52 . H521 . 111.2 no
Cl2 . C52 . H521 . 107.7 no
C51 . C52 . H522 . 108.4 no
Cl2 . C52 . H522 . 108.9 no
H521 . C52 . H522 . 111.1 no
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 . N1 . 2.0623(13) yes
Ru1 . N2 . 2.0741(13) yes
Ru1 . N3 . 2.0591(14) yes
Ru1 . N4 . 2.0590(13) yes
Ru1 . N5 . 2.0601(14) yes
Ru1 . N6 . 2.0609(13) yes
N1 . C1 . 1.3467(19) yes
N1 . C5 . 1.3649(19) yes
N2 . C6 . 1.365(2) yes
N2 . C10 . 1.3451(19) yes
N3 . C11 . 1.345(2) yes
N3 . C15 . 1.363(2) yes
N4 . C16 . 1.362(2) yes
N4 . C20 . 1.347(2) yes
N5 . C21 . 1.347(2) yes
N5 . C25 . 1.362(2) yes
N6 . C26 . 1.365(2) yes
N6 . C30 . 1.343(2) yes
O1 . C35 . 1.377(2) yes
O1 . C37 . 1.437(2) yes
O2 . C45 . 1.371(2) yes
O2 . C47 . 1.435(2) yes
C1 . C2 . 1.396(2) yes
C1 . H11 . 0.931 no
C2 . C3 . 1.396(2) yes
C2 . C31 . 1.479(2) yes
C3 . C4 . 1.382(2) yes
C3 . H31 . 0.925 no
C4 . C5 . 1.392(2) yes
C4 . H41 . 0.928 no
C5 . C6 . 1.465(2) yes
C6 . C7 . 1.392(2) yes
C7 . C8 . 1.384(2) yes
C7 . H71 . 0.926 no
C8 . C9 . 1.399(2) yes
C8 . H81 . 0.926 no
C9 . C10 . 1.397(2) yes
C9 . C41 . 1.478(2) yes
C10 . H101 . 0.937 no
C11 . C12 . 1.383(3) yes
C11 . H111 . 0.920 no
C12 . C13 . 1.382(3) yes
C12 . H121 . 0.938 no
C13 . C14 . 1.386(3) yes
C13 . H131 . 0.926 no
C14 . C15 . 1.393(2) yes
C14 . H141 . 0.914 no
C15 . C16 . 1.471(2) yes
C16 . C17 . 1.392(2) yes
C17 . C18 . 1.382(3) yes
C17 . H171 . 0.938 no
C18 . C19 . 1.383(3) yes
C18 . H181 . 0.916 no
C19 . C20 . 1.388(2) yes
C19 . H191 . 0.933 no
C20 . H201 . 0.913 no
C21 . C22 . 1.384(2) yes
C21 . H211 . 0.930 no
C22 . C23 . 1.381(3) yes
C22 . H221 . 0.922 no
C23 . C24 . 1.383(3) yes
C23 . H231 . 0.926 no
C24 . C25 . 1.394(2) yes
C24 . H241 . 0.925 no
C25 . C26 . 1.468(3) yes
C26 . C27 . 1.394(2) yes
C27 . C28 . 1.386(3) yes
C27 . H271 . 0.932 no
C28 . C29 . 1.377(3) yes
C28 . H281 . 0.929 no
C29 . C30 . 1.387(2) yes
C29 . H291 . 0.916 no
C30 . H301 . 0.921 no
C31 . C32 . 1.394(2) yes
C31 . C36 . 1.404(2) yes
C32 . C33 . 1.390(3) yes
C32 . H321 . 0.936 no
C33 . C34 . 1.383(3) yes
C33 . H331 . 0.950 no
C34 . C35 . 1.390(3) yes
C34 . H341 . 0.933 no
C35 . C36 . 1.389(2) yes
C36 . H361 . 0.937 no
C37 . C38 . 1.454(3) yes
C37 . H371 . 0.962 no
C37 . H372 . 0.957 no
C38 . C39 . 1.185(3) yes
C39 . H391 . 0.919 no
C41 . C42 . 1.401(2) yes
C41 . C46 . 1.398(2) yes
C42 . C43 . 1.387(2) yes
C42 . H421 . 0.937 no
C43 . C44 . 1.391(3) yes
C43 . H431 . 0.933 no
C44 . C45 . 1.393(2) yes
C44 . H441 . 0.920 no
C45 . C46 . 1.394(2) yes
C46 . H461 . 0.944 no
C47 . C48 . 1.463(3) yes
C47 . H471 . 0.974 no
C47 . H472 . 0.962 no
C48 . C49 . 1.184(3) yes
C49 . H491 . 0.932 no
P1 . F1 . 1.5970(15) yes
P1 . F2 . 1.5824(15) yes
P1 . F3 . 1.6027(14) yes
P1 . F4 . 1.5943(14) yes
P1 . F5 . 1.6042(14) yes
P1 . F6 . 1.5960(13) yes
P2 . F7 . 1.5937(13) yes
P2 . F8 . 1.6109(13) yes
P2 . F9 . 1.5947(13) yes
P2 . F10 . 1.6019(13) yes
P2 . F11 . 1.5996(12) yes
P2 . F12 . 1.5994(13) yes
C51 . C52 . 1.495(4) yes
C51 . Cl1 . 1.785(3) yes
C51 . H511 . 0.965 no
C51 . H512 . 0.978 no
C52 . Cl2 . 1.786(3) yes
C52 . H521 . 0.958 no
C52 . H522 . 0.980 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
C4 . H41 . O1 4_464 137 0.93 2.52 3.259(3) yes
C34 . H341 . C49 4_566 162 0.93 2.56 3.455(3) yes
