# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_Compound_3
_database_code_depnum_ccdc_archive 'CCDC 1950904'
loop_
_audit_author_name
_audit_author_address
'Lukas Niederegger'
;Technical University of Munich
Germany
;
_audit_update_record             
;
2019-12-17 deposited with the CCDC.	2020-12-01 downloaded from the CCDC.
;

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

# 5. CHEMICAL DATA

_chemical_name_systematic        
;
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C38 H24 N4 O4 Ru, 2(C H2 Cl2), H2 O'
# Ex: 'C12 H16 N2 O6, H2 O' and '(Cd 2+)3, (C6 N6 Cr 3-)2, 2(H2 O)'
_chemical_formula_structural     ?
_chemical_formula_sum            'C40 H30 Cl4 N4 O5 Ru'
_chemical_formula_iupac          ?
_chemical_formula_weight         889.55
_chemical_compound_source        'see text'

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

# 6. CRYSTAL DATA

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_Int_Tables_number      14

loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 x,1/2-y,1/2+z

_cell_length_a                   12.780(4)
_cell_length_b                   14.131(5)
_cell_length_c                   24.436(8)
_cell_angle_alpha                90
_cell_angle_beta                 101.067(10)
_cell_angle_gamma                90
_cell_volume                     4331(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    100
_cell_measurement_reflns_used    9685
_cell_measurement_theta_min      2.2141
_cell_measurement_theta_max      25.4992
_cell_special_details            
;
;

_exptl_crystal_description       fragment
_exptl_crystal_colour            red

_exptl_crystal_size_max          0.256
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.050
_exptl_crystal_size_rad          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.364
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_F_000             1800
_exptl_absorpt_coefficient_mu    0.653
_exptl_crystal_density_meas_temp ?

# Permitted for _exptl_absorpt_correction_type :
# analytical     'analytical from crystal shape'
#                Example: de Meulenaer&Tompa: ABST
# cylinder       'cylindrical'
# gaussian       'Gaussian from crystal shape'
#                Example: PLATON/ABSG
# integration    'integration from crystal shape'
# multi-scan     'symmetry-related measurements'
#                Example: SADABS, MULABS
# none           'no absorption corr. applied'
# numerical      'numerical from crystal shape'
# psi-scan       'psi-scan corrections'
#                Example: PLATON/ABSP
# refdelf        'refined from delta-F'
#                Example: SHELXA,
# sphere         'spherical'
#                Example: PLATON/ABSS
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2016/2, Bruker, 2016'
_exptl_absorpt_correction_T_min  0.5986
_exptl_absorpt_correction_T_max  0.7453

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

# 7. EXPERIMENTAL DATA

_exptl_special_details           
;
Diffractometer operator             R. Haas
scanspeed                           1, 20 s per frame
dx                                  48, 50mm
1384 frames measured in 4 data sets
phi-scans with delta_phi         = 0.5, 1.0
omega-scans with delta_omega     = 0.5
shutterless mode
;
_diffrn_ambient_temperature      100
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'IMS microsource'
_diffrn_radiation_monochromator  'Helios optic'

_diffrn_measurement_device       ' κ-geometry diffractometer '
_diffrn_measurement_device_type  ' Bruker Photon CMOS '
_diffrn_measurement_method       ' phi- and omega-rotation '
_diffrn_detector                 ' CMOS plate '
_diffrn_detector_area_resol_mean 16

# number of measured reflections (redundant set)
_diffrn_reflns_number            46578
_diffrn_reflns_av_R_equivalents  0.0927
_diffrn_reflns_av_unetI/netI     0.0671
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.21
_diffrn_reflns_theta_max         25.37
_diffrn_reflns_theta_full        25.24
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_reduction_process 
;
;

# number of unique reflections
_reflns_number_total             7912
# number of observed reflections (> n sig(I))
_reflns_number_gt                6258
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       'APEX III Control Software (Bruker, 2016)'
_computing_cell_refinement       'SAINT (Bruker, 2017)'
_computing_data_reduction        'SAINT (Bruker, 2017)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  
'SHELXL2014 (Sheldrick, 2014), SHELXLE (Huebschle, 2011)'
_computing_molecular_graphics    'PLATON (Spek, 2011)'
_computing_publication_material  'PLATON (Spek, 2011), enCIFer (Allen, 2014)'

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

# 8. REFINEMENT DATA

_refine_special_details          
;Refinement on F² for ALL reflections except those
 flagged by the user for potential systematic errors.
 Weighted R-factors wR and all goodnesses of fit S
 are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The
 observed criterion of F² > 2sigma(F²) is used only
 for calculating -R-factor-obs etc. and is not
 relevant to the choice of reflections for refinement.
 R-factors based on F² are statistically about twice
 as large as those based on F, and R-factors based on
 ALL data will be even larger.,SQUEEZE
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'W=1/[Σ²(FO²)+(0.0360P)²+44.7581P] WHERE P=(FO²+2FC²)/3'
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed


# Permitted for _refine_ls_hydrogen_treatment :
# refall            - refined all H-atom parameters
# refxyz            - refined H-atom coordinates only
# refU              - refined H-atom U only
# noref             - no refinement of H-atom parameters
# constr            - H-atom parameters constrained
# hetero            - H-atom parameters constrained for H on C,
#                     all H-atom parameters refined for H on
#                     heteroatoms
# heteroxyz         - H-atom parameters constrained for H on C,
#                     refined H-atom coordinates only for H
#                     on heteroatoms
# heteroU           - H-atom parameters constrained for H on C,
#                     refined H-atom U's only for H on
#                     heteroatoms
# heteronoref       - H-atom parameters constrained for H on C,
#                     no refinement of H-atom parameters for
#                     H on heteroatoms
# hetero-mixed      - H-atom parameters constrained for H on C
#                     and some heteroatoms, all H-atom
#                     parameters refined for H on remaining
#                     heteroatoms.
# heteroxyz-mixed   - H-atom parameters constrained for H on C
#                     and some heteroatoms, refined H-atom
#                     coordinates only for H on remaining
#                     heteroatoms.
# heteroU-mixed     - H-atom parameters constrained for H on C
#                     and some heteroatoms, refined H-atom
#                     U's only for H on remaining heteroatoms
# heteronoref-mixed - H-atom parameters constrained for H on C
#                     and some heteroatoms, no refinement of
#                     H-atom parameters for H on remaining
#                     heteroatoms
# mixed   - some constrained, some independent
# undef   - H-atom parameters not defined
_refine_ls_hydrogen_treatment    mixed

_refine_ls_extinction_method     none
_refine_ls_abs_structure_details ?
_refine_ls_abs_structure_Flack   .
_refine_ls_number_reflns         7912
_refine_ls_number_parameters     491
_refine_ls_number_restraints     2
_refine_ls_number_constraints    ?
_refine_ls_R_factor_all          0.0981
_refine_ls_R_factor_gt           0.0757
_refine_ls_wR_factor_ref         0.1758
_refine_ls_wR_factor_gt          0.1662
_refine_ls_goodness_of_fit_ref   1.116
_refine_ls_restrained_S_all      1.116
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.081
_refine_diff_density_min         -1.136
_refine_diff_density_rms         0.132

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

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_thermal_displace_type
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru Uani 0.24389(4) 0.66198(4) 0.29771(2) 1.000 0.0148(2) d . . .
Cl1 Cl Uani -0.16183(18) 0.44565(16) 0.39558(10) 1.000 0.0476(8) d . . .
Cl2 Cl Uani 0.0594(2) 0.4140(2) 0.44943(13) 1.000 0.0702(10) d . . .
Cl3 Cl Uani 0.57349(19) 0.73930(18) 0.43237(11) 1.000 0.0597(9) d . . .
Cl4 Cl Uani 0.7948(2) 0.71223(19) 0.42215(14) 1.000 0.0710(12) d . . .
O1 O Uani 0.0985(3) 0.5950(3) 0.31256(18) 1.000 0.0178(12) d . . .
O2 O Uani -0.0738(4) 0.6314(4) 0.3088(2) 1.000 0.0281(17) d . . .
O3 O Uani 0.3968(3) 0.5864(3) 0.31187(18) 1.000 0.0195(12) d . . .
O4 O Uani 0.5667(4) 0.6114(3) 0.3057(2) 1.000 0.0274(17) d . . .
N1 N Uani 0.2148(4) 0.6070(4) 0.2174(2) 1.000 0.0172(17) d . . .
N2 N Uani 0.1405(4) 0.7624(4) 0.2781(2) 1.000 0.0179(17) d . . .
N3 N Uani 0.3391(4) 0.7571(4) 0.2784(2) 1.000 0.0169(17) d . . .
N4 N Uani 0.2725(4) 0.6964(4) 0.3812(2) 1.000 0.0194(17) d . . .
C1 C Uani 0.1767(5) 0.6556(5) 0.1719(3) 1.000 0.0198(19) d . . .
C2 C Uani 0.1578(5) 0.6175(5) 0.1168(3) 1.000 0.020(2) d . . .
C3 C Uani 0.1178(5) 0.6740(5) 0.0710(3) 1.000 0.026(2) d . . .
C4 C Uani 0.1012(6) 0.6373(6) 0.0175(3) 1.000 0.032(3) d . . .
C5 C Uani 0.0583(6) 0.6939(6) -0.0303(3) 1.000 0.036(3) d . . .
C6 C Uani 0.0459(6) 0.6556(7) -0.0828(3) 1.000 0.041(3) d . . .
C7 C Uani 0.0748(6) 0.5605(7) -0.0903(3) 1.000 0.039(3) d . . .
C8 C Uani 0.1141(6) 0.5040(6) -0.0456(3) 1.000 0.036(3) d . . .
C9 C Uani 0.1285(5) 0.5404(6) 0.0099(3) 1.000 0.029(2) d . . .
C10 C Uani 0.1680(5) 0.4851(5) 0.0566(3) 1.000 0.027(2) d . . .
C11 C Uani 0.1846(5) 0.5202(5) 0.1099(3) 1.000 0.023(2) d . . .
C12 C Uani 0.2231(5) 0.4685(5) 0.1600(3) 1.000 0.022(2) d . . .
C13 C Uani 0.2374(5) 0.5121(5) 0.2103(3) 1.000 0.0202(19) d . . .
C14 C Uani 0.0168(5) 0.6515(5) 0.3020(3) 1.000 0.0192(19) d . . .
C15 C Uani 0.0383(5) 0.7489(5) 0.2807(3) 1.000 0.0184(19) d . . .
C16 C Uani -0.0351(6) 0.8199(5) 0.2644(3) 1.000 0.025(2) d . . .
C17 C Uani 0.0001(6) 0.9062(5) 0.2466(3) 1.000 0.027(2) d . . .
C18 C Uani 0.1072(5) 0.9188(5) 0.2441(3) 1.000 0.025(2) d . . .
C19 C Uani 0.1780(5) 0.8472(5) 0.2602(3) 1.000 0.0203(19) d . . .
C20 C Uani 0.2934(5) 0.8434(5) 0.2599(3) 1.000 0.0199(17) d . . .
C21 C Uani 0.3575(6) 0.9110(5) 0.2416(3) 1.000 0.024(2) d . . .
C22 C Uani 0.4654(5) 0.8931(5) 0.2438(3) 1.000 0.023(2) d . . .
C23 C Uani 0.5093(6) 0.8062(5) 0.2635(3) 1.000 0.023(2) d . . .
C24 C Uani 0.4437(5) 0.7383(5) 0.2810(3) 1.000 0.0197(19) d . . .
C25 C Uani 0.4721(5) 0.6377(5) 0.3014(3) 1.000 0.021(2) d . . .
C26 C Uani 0.2674(6) 0.6220(5) 0.4176(3) 1.000 0.028(3) d . . .
C27 C Uani 0.2923(6) 0.6309(5) 0.4738(3) 1.000 0.031(3) d . . .
C28 C Uani 0.3288(6) 0.7191(5) 0.4986(3) 1.000 0.026(2) d . . .
C29 C Uani 0.3608(6) 0.7335(5) 0.5555(3) 1.000 0.028(3) d . . .
C30 C Uani 0.3962(5) 0.8222(5) 0.5769(3) 1.000 0.023(2) d . . .
C31 C Uani 0.4359(6) 0.8370(6) 0.6348(3) 1.000 0.032(3) d . . .
C32 C Uani 0.4728(6) 0.9238(5) 0.6548(3) 1.000 0.029(3) d . . .
C33 C Uani 0.4702(5) 1.0012(5) 0.6185(3) 1.000 0.026(2) d . . .
C34 C Uani 0.4306(5) 0.9902(5) 0.5627(3) 1.000 0.024(2) d . . .
C35 C Uani 0.3971(5) 0.8999(4) 0.5396(3) 1.000 0.0180(19) d . . .
C36 C Uani 0.3617(5) 0.8871(4) 0.4828(3) 1.000 0.0164(19) d . . .
C37 C Uani 0.3297(5) 0.7975(5) 0.4611(3) 1.000 0.0185(19) d . . .
C38 C Uani 0.3010(5) 0.7800(4) 0.4034(3) 1.000 0.0170(19) d . . .
C39 C Uani -0.0300(7) 0.4931(7) 0.4103(4) 1.000 0.049(3) d . . .
O5 O Uani 0.7261(5) 0.6864(7) 0.2574(3) 1.000 0.083(3) d D . .
C40 C Uani 0.6767(7) 0.6557(7) 0.4325(4) 1.000 0.050(3) d . . .
H1 H Uiso 0.16073 0.72057 0.17615 1.000 0.0240 c RU . .
H3 H Uiso 0.10177 0.73859 0.07653 1.000 0.0310 c RU . .
H5 H Uiso 0.03840 0.75771 -0.02567 1.000 0.0430 c RU . .
H6 H Uiso 0.01767 0.69336 -0.11435 1.000 0.0490 c RU . .
H7 H Uiso 0.06684 0.53553 -0.12701 1.000 0.0470 c RU . .
H8 H Uiso 0.13192 0.43999 -0.05155 1.000 0.0430 c RU . .
H10 H Uiso 0.18420 0.42058 0.05118 1.000 0.0330 c RU . .
H12 H Uiso 0.23882 0.40299 0.15805 1.000 0.0260 c RU . .
H13 H Uiso 0.26455 0.47570 0.24260 1.000 0.0240 c RU . .
H16 H Uiso -0.10829 0.81032 0.26535 1.000 0.0300 c RU . .
H17 H Uiso -0.04920 0.95632 0.23614 1.000 0.0330 c RU . .
H18 H Uiso 0.13082 0.97693 0.23117 1.000 0.0300 c RU . .
H21 H Uiso 0.32766 0.96977 0.22759 1.000 0.0290 c RU . .
H22 H Uiso 0.50920 0.94011 0.23181 1.000 0.0280 c RU . .
H23 H Uiso 0.58283 0.79358 0.26508 1.000 0.0280 c RU . .
H26 H Uiso 0.24546 0.56170 0.40238 1.000 0.0340 c RU . .
H27 H Uiso 0.28537 0.57800 0.49681 1.000 0.0370 c RU . .
H29 H Uiso 0.35874 0.68221 0.58035 1.000 0.0340 c RU . .
H31 H Uiso 0.43689 0.78572 0.66004 1.000 0.0390 c RU . .
H32 H Uiso 0.50037 0.93168 0.69345 1.000 0.0350 c RU . .
H33 H Uiso 0.49593 1.06112 0.63263 1.000 0.0310 c RU . .
H34 H Uiso 0.42528 1.04385 0.53893 1.000 0.0290 c RU . .
H36 H Uiso 0.35908 0.93958 0.45832 1.000 0.0190 c RU . .
H38 H Uiso 0.30217 0.83188 0.37874 1.000 0.0200 c RU . .
H39A H Uiso -0.00653 0.50719 0.37487 1.000 0.0590 c RU . .
H39B H Uiso -0.03004 0.55310 0.43122 1.000 0.0590 c RU . .
H40A H Uiso 0.69068 0.62158 0.46849 1.000 0.0600 c RU . .
H40B H Uiso 0.65400 0.60883 0.40243 1.000 0.0600 c RU . .
H42 H Uiso 0.783(5) 0.657(7) 0.270(4) 1.000 0.0760 d DU . .
H43 H Uiso 0.68497 0.67128 0.28003 1.000 0.0760 d DU . .


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

# 10. MOLECULAR GEOMETRY

_geom_special_details            
;
 Bond distances, angles etc. have been calculated using the
 rounded fractional coordinates. All su's are estimated
 from the variances of the (full) variance-covariance matrix.
 The cell esds are taken into account in the estimation of
 distances, angles and torsion angles
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 O1 2.177(4) . . yes
Ru1 O3 2.195(4) . . yes
Ru1 N1 2.077(5) . . yes
Ru1 N2 1.936(5) . . yes
Ru1 N3 1.931(5) . . yes
Ru1 N4 2.061(5) . . yes
Cl1 C39 1.785(10) . . yes
Cl2 C39 1.746(10) . . yes
Cl3 C40 1.770(10) . . yes
Cl4 C40 1.768(10) . . yes
O1 C14 1.300(8) . . yes
O2 C14 1.234(8) . . yes
O3 C25 1.270(8) . . yes
O4 C25 1.250(8) . . yes
N1 C1 1.318(9) . . yes
N1 C13 1.390(9) . . yes
N2 C19 1.392(9) . . yes
N2 C15 1.334(8) . . yes
N3 C20 1.390(9) . . yes
N3 C24 1.352(8) . . yes
N4 C38 1.322(8) . . yes
N4 C26 1.387(9) . . yes
C1 C2 1.427(10) . . no
C2 C3 1.390(10) . . no
C2 C11 1.435(10) . . no
C3 C4 1.384(10) . . no
C4 C9 1.434(12) . . no
C4 C5 1.435(11) . . no
C5 C6 1.373(11) . . no
C6 C7 1.415(14) . . no
C7 C8 1.368(11) . . no
C8 C9 1.429(10) . . no
C9 C10 1.395(10) . . no
C10 C11 1.372(10) . . no
C11 C12 1.430(10) . . no
C12 C13 1.356(10) . . no
C14 C15 1.515(10) . . no
C15 C16 1.379(10) . . no
C16 C17 1.398(10) . . no
C17 C18 1.393(10) . . no
C18 C19 1.364(10) . . no
C19 C20 1.477(9) . . no
C20 C21 1.387(10) . . no
C21 C22 1.393(10) . . no
C22 C23 1.397(10) . . no
C23 C24 1.394(10) . . no
C24 C25 1.527(10) . . no
C26 C27 1.355(10) . . no
C27 C28 1.425(10) . . no
C28 C37 1.439(10) . . no
C28 C29 1.387(10) . . no
C29 C30 1.399(10) . . no
C30 C35 1.429(10) . . no
C30 C31 1.424(10) . . no
C31 C32 1.370(11) . . no
C32 C33 1.405(10) . . no
C33 C34 1.369(10) . . no
C34 C35 1.427(9) . . no
C35 C36 1.387(10) . . no
C36 C37 1.403(9) . . no
C37 C38 1.409(10) . . no
C1 H1 0.9500 . . no
C3 H3 0.9500 . . no
C5 H5 0.9500 . . no
C6 H6 0.9500 . . no
C7 H7 0.9500 . . no
C8 H8 0.9500 . . no
C10 H10 0.9500 . . no
C12 H12 0.9500 . . no
C13 H13 0.9500 . . no
C16 H16 0.9500 . . no
C17 H17 0.9500 . . no
C18 H18 0.9500 . . no
C21 H21 0.9500 . . no
C22 H22 0.9500 . . no
C23 H23 0.9500 . . no
C26 H26 0.9500 . . no
C27 H27 0.9500 . . no
C29 H29 0.9500 . . no
C31 H31 0.9500 . . no
C32 H32 0.9500 . . no
C33 H33 0.9500 . . no
C34 H34 0.9500 . . no
C36 H36 0.9500 . . no
C38 H38 0.9500 . . no
C39 H39B 0.9900 . . no
C39 H39A 0.9900 . . no
O5 H43 0.8600 . . no
O5 H42 0.84(8) . . no
C40 H40B 0.9900 . . no
C40 H40A 0.9900 . . no

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Ru1 O3 121.64(16) . . . yes
O1 Ru1 N1 89.49(19) . . . yes
O1 Ru1 N2 78.23(19) . . . yes
O1 Ru1 N3 160.3(2) . . . yes
O1 Ru1 N4 86.13(19) . . . yes
O3 Ru1 N1 87.67(19) . . . yes
O3 Ru1 N2 160.12(19) . . . yes
O3 Ru1 N3 78.09(19) . . . yes
O3 Ru1 N4 88.59(19) . . . yes
N1 Ru1 N2 92.9(2) . . . yes
N1 Ru1 N3 92.1(2) . . . yes
N1 Ru1 N4 171.7(2) . . . yes
N2 Ru1 N3 82.0(2) . . . yes
N2 Ru1 N4 93.2(2) . . . yes
N3 Ru1 N4 94.4(2) . . . yes
Ru1 O1 C14 112.2(4) . . . yes
Ru1 O3 C25 112.1(4) . . . yes
Ru1 N1 C1 124.9(5) . . . yes
Ru1 N1 C13 118.4(4) . . . yes
C1 N1 C13 116.7(6) . . . yes
Ru1 N2 C15 120.8(5) . . . yes
Ru1 N2 C19 116.7(4) . . . yes
C15 N2 C19 122.5(6) . . . yes
Ru1 N3 C20 116.4(4) . . . yes
Ru1 N3 C24 121.0(5) . . . yes
C20 N3 C24 122.5(6) . . . yes
Ru1 N4 C26 115.8(4) . . . yes
Ru1 N4 C38 126.9(5) . . . yes
C26 N4 C38 117.2(5) . . . yes
N1 C1 C2 124.6(6) . . . yes
C1 C2 C3 120.8(6) . . . no
C1 C2 C11 118.1(6) . . . no
C3 C2 C11 121.0(7) . . . no
C2 C3 C4 120.8(7) . . . no
C3 C4 C5 121.7(7) . . . no
C3 C4 C9 118.9(7) . . . no
C5 C4 C9 119.4(7) . . . no
C4 C5 C6 119.9(8) . . . no
C5 C6 C7 120.6(7) . . . no
C6 C7 C8 121.1(7) . . . no
C7 C8 C9 120.6(8) . . . no
C4 C9 C8 118.5(7) . . . no
C4 C9 C10 119.2(7) . . . no
C8 C9 C10 122.4(7) . . . no
C9 C10 C11 122.7(7) . . . no
C2 C11 C10 117.5(6) . . . no
C2 C11 C12 116.1(6) . . . no
C10 C11 C12 126.4(7) . . . no
C11 C12 C13 120.6(7) . . . no
N1 C13 C12 123.8(6) . . . yes
O1 C14 O2 124.8(6) . . . yes
O1 C14 C15 115.7(6) . . . yes
O2 C14 C15 119.5(6) . . . yes
N2 C15 C14 113.0(6) . . . yes
N2 C15 C16 120.0(6) . . . yes
C14 C15 C16 127.0(6) . . . no
C15 C16 C17 118.9(7) . . . no
C16 C17 C18 120.2(7) . . . no
C17 C18 C19 119.7(6) . . . no
N2 C19 C18 118.7(6) . . . yes
N2 C19 C20 112.0(6) . . . yes
C18 C19 C20 129.3(6) . . . no
N3 C20 C19 112.8(6) . . . yes
N3 C20 C21 118.2(6) . . . yes
C19 C20 C21 128.9(7) . . . no
C20 C21 C22 120.3(7) . . . no
C21 C22 C23 120.2(7) . . . no
C22 C23 C24 119.0(7) . . . no
N3 C24 C23 119.8(6) . . . yes
N3 C24 C25 111.7(6) . . . yes
C23 C24 C25 128.4(6) . . . no
O3 C25 O4 124.9(6) . . . yes
O3 C25 C24 117.1(6) . . . yes
O4 C25 C24 118.0(6) . . . yes
N4 C26 C27 123.3(6) . . . yes
C26 C27 C28 120.4(7) . . . no
C27 C28 C29 124.4(7) . . . no
C27 C28 C37 116.4(6) . . . no
C29 C28 C37 119.2(6) . . . no
C28 C29 C30 121.2(7) . . . no
C29 C30 C31 122.1(7) . . . no
C29 C30 C35 119.5(6) . . . no
C31 C30 C35 118.4(6) . . . no
C30 C31 C32 121.2(7) . . . no
C31 C32 C33 120.5(7) . . . no
C32 C33 C34 120.0(7) . . . no
C33 C34 C35 121.4(7) . . . no
C30 C35 C34 118.3(6) . . . no
C30 C35 C36 119.8(6) . . . no
C34 C35 C36 121.9(6) . . . no
C35 C36 C37 120.8(6) . . . no
C28 C37 C36 119.4(6) . . . no
C28 C37 C38 118.0(6) . . . no
C36 C37 C38 122.5(6) . . . no
N4 C38 C37 124.5(6) . . . yes
N1 C1 H1 118.00 . . . no
C2 C1 H1 118.00 . . . no
C2 C3 H3 120.00 . . . no
C4 C3 H3 120.00 . . . no
C4 C5 H5 120.00 . . . no
C6 C5 H5 120.00 . . . no
C5 C6 H6 120.00 . . . no
C7 C6 H6 120.00 . . . no
C6 C7 H7 119.00 . . . no
C8 C7 H7 120.00 . . . no
C7 C8 H8 120.00 . . . no
C9 C8 H8 120.00 . . . no
C9 C10 H10 119.00 . . . no
C11 C10 H10 119.00 . . . no
C11 C12 H12 120.00 . . . no
C13 C12 H12 120.00 . . . no
N1 C13 H13 118.00 . . . no
C12 C13 H13 118.00 . . . no
C15 C16 H16 121.00 . . . no
C17 C16 H16 121.00 . . . no
C16 C17 H17 120.00 . . . no
C18 C17 H17 120.00 . . . no
C17 C18 H18 120.00 . . . no
C19 C18 H18 120.00 . . . no
C20 C21 H21 120.00 . . . no
C22 C21 H21 120.00 . . . no
C21 C22 H22 120.00 . . . no
C23 C22 H22 120.00 . . . no
C22 C23 H23 121.00 . . . no
C24 C23 H23 120.00 . . . no
N4 C26 H26 118.00 . . . no
C27 C26 H26 118.00 . . . no
C26 C27 H27 120.00 . . . no
C28 C27 H27 120.00 . . . no
C28 C29 H29 119.00 . . . no
C30 C29 H29 119.00 . . . no
C30 C31 H31 119.00 . . . no
C32 C31 H31 119.00 . . . no
C31 C32 H32 120.00 . . . no
C33 C32 H32 120.00 . . . no
C32 C33 H33 120.00 . . . no
C34 C33 H33 120.00 . . . no
C33 C34 H34 119.00 . . . no
C35 C34 H34 119.00 . . . no
C35 C36 H36 120.00 . . . no
C37 C36 H36 120.00 . . . no
N4 C38 H38 118.00 . . . no
C37 C38 H38 118.00 . . . no
Cl1 C39 Cl2 111.3(5) . . . yes
Cl1 C39 H39A 109.00 . . . no
Cl1 C39 H39B 109.00 . . . no
Cl2 C39 H39A 109.00 . . . no
Cl2 C39 H39B 109.00 . . . no
H39A C39 H39B 108.00 . . . no
Cl3 C40 Cl4 110.8(5) . . . yes
H42 O5 H43 104.00 . . . no
Cl3 C40 H40A 110.00 . . . no
Cl3 C40 H40B 109.00 . . . no
Cl4 C40 H40B 109.00 . . . no
H40A C40 H40B 108.00 . . . no
Cl4 C40 H40A 110.00 . . . no

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O3 Ru1 O1 C14 179.7(4) . . . . no
N1 Ru1 O1 C14 -93.4(5) . . . . no
N2 Ru1 O1 C14 -0.3(4) . . . . no
N4 Ru1 O1 C14 93.7(5) . . . . no
O1 Ru1 O3 C25 -179.3(4) . . . . no
N1 Ru1 O3 C25 92.7(5) . . . . no
N3 Ru1 O3 C25 0.1(4) . . . . no
N4 Ru1 O3 C25 -94.8(5) . . . . no
O1 Ru1 N1 C1 102.9(5) . . . . no
O1 Ru1 N1 C13 -77.5(5) . . . . no
O3 Ru1 N1 C1 -135.4(5) . . . . no
O3 Ru1 N1 C13 44.2(5) . . . . no
N2 Ru1 N1 C1 24.7(5) . . . . no
N2 Ru1 N1 C13 -155.7(5) . . . . no
N3 Ru1 N1 C1 -57.4(5) . . . . no
N3 Ru1 N1 C13 122.2(5) . . . . no
O1 Ru1 N2 C15 -1.1(5) . . . . no
O1 Ru1 N2 C19 -179.7(5) . . . . no
N1 Ru1 N2 C15 87.8(5) . . . . no
N1 Ru1 N2 C19 -90.8(5) . . . . no
N3 Ru1 N2 C15 179.5(5) . . . . no
N3 Ru1 N2 C19 0.9(5) . . . . no
N4 Ru1 N2 C15 -86.5(5) . . . . no
N4 Ru1 N2 C19 94.9(5) . . . . no
O3 Ru1 N3 C20 178.3(5) . . . . no
O3 Ru1 N3 C24 0.7(5) . . . . no
N1 Ru1 N3 C20 91.1(5) . . . . no
N1 Ru1 N3 C24 -86.5(5) . . . . no
N2 Ru1 N3 C20 -1.6(5) . . . . no
N2 Ru1 N3 C24 -179.2(5) . . . . no
N4 Ru1 N3 C20 -94.1(5) . . . . no
N4 Ru1 N3 C24 88.3(5) . . . . no
O1 Ru1 N4 C26 51.9(5) . . . . no
O1 Ru1 N4 C38 -132.3(5) . . . . no
O3 Ru1 N4 C26 -69.9(5) . . . . no
O3 Ru1 N4 C38 105.8(5) . . . . no
N2 Ru1 N4 C26 129.9(5) . . . . no
N2 Ru1 N4 C38 -54.4(6) . . . . no
N3 Ru1 N4 C26 -147.9(5) . . . . no
N3 Ru1 N4 C38 27.9(6) . . . . no
Ru1 O1 C14 O2 -177.6(6) . . . . no
Ru1 O1 C14 C15 1.5(7) . . . . no
Ru1 O3 C25 O4 -179.5(6) . . . . no
Ru1 O3 C25 C24 -0.7(7) . . . . no
Ru1 N1 C1 C2 179.4(5) . . . . no
C13 N1 C1 C2 -0.1(9) . . . . no
Ru1 N1 C13 C12 -179.2(5) . . . . no
C1 N1 C13 C12 0.5(9) . . . . no
Ru1 N2 C15 C14 2.2(8) . . . . no
Ru1 N2 C15 C16 -177.3(5) . . . . no
C19 N2 C15 C14 -179.4(6) . . . . no
C19 N2 C15 C16 1.1(10) . . . . no
Ru1 N2 C19 C18 177.8(5) . . . . no
Ru1 N2 C19 C20 -0.2(7) . . . . no
C15 N2 C19 C18 -0.8(10) . . . . no
C15 N2 C19 C20 -178.7(6) . . . . no
Ru1 N3 C20 C19 1.9(7) . . . . no
Ru1 N3 C20 C21 -175.2(5) . . . . no
C24 N3 C20 C19 179.4(6) . . . . no
C24 N3 C20 C21 2.4(10) . . . . no
Ru1 N3 C24 C23 176.0(5) . . . . no
Ru1 N3 C24 C25 -1.2(8) . . . . no
C20 N3 C24 C23 -1.5(10) . . . . no
C20 N3 C24 C25 -178.6(6) . . . . no
Ru1 N4 C26 C27 174.6(6) . . . . no
C38 N4 C26 C27 -1.5(11) . . . . no
Ru1 N4 C38 C37 -173.5(5) . . . . no
C26 N4 C38 C37 2.2(10) . . . . no
N1 C1 C2 C3 -179.7(6) . . . . no
N1 C1 C2 C11 -1.8(10) . . . . no
C1 C2 C3 C4 178.9(7) . . . . no
C11 C2 C3 C4 1.0(10) . . . . no
C1 C2 C11 C10 -178.7(6) . . . . no
C1 C2 C11 C12 3.2(9) . . . . no
C3 C2 C11 C10 -0.8(10) . . . . no
C3 C2 C11 C12 -178.8(6) . . . . no
C2 C3 C4 C5 178.9(7) . . . . no
C2 C3 C4 C9 -1.6(11) . . . . no
C3 C4 C5 C6 178.1(7) . . . . no
C9 C4 C5 C6 -1.4(11) . . . . no
C3 C4 C9 C8 -178.1(7) . . . . no
C3 C4 C9 C10 1.9(10) . . . . no
C5 C4 C9 C8 1.4(11) . . . . no
C5 C4 C9 C10 -178.6(7) . . . . no
C4 C5 C6 C7 0.2(12) . . . . no
C5 C6 C7 C8 1.0(12) . . . . no
C6 C7 C8 C9 -1.0(12) . . . . no
C7 C8 C9 C4 -0.2(11) . . . . no
C7 C8 C9 C10 179.8(7) . . . . no
C4 C9 C10 C11 -1.7(10) . . . . no
C8 C9 C10 C11 178.3(7) . . . . no
C9 C10 C11 C2 1.1(10) . . . . no
C9 C10 C11 C12 179.0(7) . . . . no
C2 C11 C12 C13 -3.0(9) . . . . no
C10 C11 C12 C13 179.1(7) . . . . no
C11 C12 C13 N1 1.2(10) . . . . no
O1 C14 C15 N2 -2.3(9) . . . . no
O1 C14 C15 C16 177.1(7) . . . . no
O2 C14 C15 N2 176.8(6) . . . . no
O2 C14 C15 C16 -3.8(11) . . . . no
N2 C15 C16 C17 -1.6(11) . . . . no
C14 C15 C16 C17 179.0(7) . . . . no
C15 C16 C17 C18 1.7(11) . . . . no
C16 C17 C18 C19 -1.4(11) . . . . no
C17 C18 C19 N2 0.9(10) . . . . no
C17 C18 C19 C20 178.4(7) . . . . no
N2 C19 C20 N3 -1.1(8) . . . . no
N2 C19 C20 C21 175.6(7) . . . . no
C18 C19 C20 N3 -178.7(7) . . . . no
C18 C19 C20 C21 -2.1(13) . . . . no
N3 C20 C21 C22 -2.2(10) . . . . no
C19 C20 C21 C22 -178.7(7) . . . . no
C20 C21 C22 C23 1.2(11) . . . . no
C21 C22 C23 C24 -0.2(11) . . . . no
C22 C23 C24 N3 0.4(10) . . . . no
C22 C23 C24 C25 177.0(7) . . . . no
N3 C24 C25 O3 1.2(9) . . . . no
N3 C24 C25 O4 -180.0(6) . . . . no
C23 C24 C25 O3 -175.6(7) . . . . no
C23 C24 C25 O4 3.2(11) . . . . no
N4 C26 C27 C28 -1.9(12) . . . . no
C26 C27 C28 C29 -176.8(8) . . . . no
C26 C27 C28 C37 4.4(11) . . . . no
C27 C28 C29 C30 179.7(7) . . . . no
C37 C28 C29 C30 -1.5(11) . . . . no
C27 C28 C37 C36 178.1(7) . . . . no
C27 C28 C37 C38 -3.7(10) . . . . no
C29 C28 C37 C36 -0.7(11) . . . . no
C29 C28 C37 C38 177.4(7) . . . . no
C28 C29 C30 C31 -175.8(7) . . . . no
C28 C29 C30 C35 1.5(11) . . . . no
C29 C30 C31 C32 178.3(7) . . . . no
C35 C30 C31 C32 1.0(11) . . . . no
C29 C30 C35 C34 178.2(6) . . . . no
C29 C30 C35 C36 0.9(10) . . . . no
C31 C30 C35 C34 -4.4(9) . . . . no
C31 C30 C35 C36 178.2(6) . . . . no
C30 C31 C32 C33 1.3(12) . . . . no
C31 C32 C33 C34 0.0(11) . . . . no
C32 C33 C34 C35 -3.7(10) . . . . no
C33 C34 C35 C30 5.9(10) . . . . no
C33 C34 C35 C36 -176.8(6) . . . . no
C30 C35 C36 C37 -3.1(10) . . . . no
C34 C35 C36 C37 179.7(6) . . . . no
C35 C36 C37 C28 3.0(10) . . . . no
C35 C36 C37 C38 -175.0(6) . . . . no
C28 C37 C38 N4 0.5(10) . . . . no
C36 C37 C38 N4 178.6(6) . . . . no

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
#
#D   H   A   D - H  H...A   D...A    D - H...A  symm(A)
#
O5 H42 O2 0.84(8) 1.93(8) 2.737(9) 161(9) 1_655 yes
O5 H43 O4 0.8600 1.9400 2.755(9) 158.00 . yes
C1 H1 N2 0.9500 2.6200 3.112(9) 113.00 . yes
C17 H17 O1 0.9500 2.3200 3.178(8) 150.00 2_555 yes
C18 H18 O2 0.9500 2.4400 3.266(9) 145.00 2_555 yes
C23 H23 O5 0.9500 2.4100 3.275(11) 151.00 . yes
C39 H39A O1 0.9900 2.5400 3.461(10) 155.00 . yes
C39 H39A O2 0.9900 2.4300 3.123(11) 127.00 . yes
C40 H40B O4 0.9900 2.4100 3.209(11) 137.00 . yes

# Loop Mechanism for Extra Tables(s)

#loop_
#_publ_manuscript_incl_extra_item
#'_geom_extra_tableA_col_1'
#'_geom_extra_tableA_col_2'
#'_geom_extra_tableA_col_3'
#'_geom_extra_table_head_A'
#'_geom_table_footnote_A'
#'_geom_extra_tableB_col_1'
#'_geom_extra_tableB_col_2'
#'_geom_extra_tableB_col_3'
#'_geom_extra_table_head_B'
#'_geom_table_footnote_B'


#
#loop_
#_geom_extra_tableA_col_1
#_geom_extra_tableA_col_2
#_geom_extra_tableA_col_3
# ? ? ?


#
#loop_
#_geom_extra_tableB_col_1
#_geom_extra_tableB_col_2
#_geom_extra_tableB_col_3
# ? ? ?


#
#_geom_table_footnote_A
#;
# ?
#;


#
#_geom_table_footnote_B
#;
# ?
#;


#
#_geom_table_footnote_A
#;
# ?
#;


#
#_geom_table_footnote_B
#;
# ?
#;


#===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_Compound_2
_database_code_depnum_ccdc_archive 'CCDC 1950905'
loop_
_audit_author_name
_audit_author_address
'Lukas Niederegger'
;Technical University of Munich
Germany
;
_audit_update_record             
;
2019-12-17 deposited with the CCDC.	2020-12-01 downloaded from the CCDC.
;

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

# 5. CHEMICAL DATA

_chemical_name_systematic        
;
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C30 H20 N4 O4 Ru, 2(C H Cl3)'
# Ex: 'C12 H16 N2 O6, H2 O' and '(Cd 2+)3, (C6 N6 Cr 3-)2, 2(H2 O)'
_chemical_formula_structural     ?
_chemical_formula_sum            'C32 H22 Cl6 N4 O4 Ru'
_chemical_formula_iupac          ?
_chemical_formula_weight         840.31
_chemical_compound_source        'see text'

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

# 6. CRYSTAL DATA

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_Int_Tables_number      14

loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 1/2-x,1/2+y,1/2-z
3 -x,-y,-z
4 1/2+x,1/2-y,1/2+z

_cell_length_a                   8.9053(5)
_cell_length_b                   14.6973(8)
_cell_length_c                   27.8975(14)
_cell_angle_alpha                90
_cell_angle_beta                 99.028(1)
_cell_angle_gamma                90
_cell_volume                     3606.1(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100
_cell_measurement_reflns_used    9948
_cell_measurement_theta_min      2.3177
_cell_measurement_theta_max      25.4487
_cell_special_details            
;
;

_exptl_crystal_description       fragment
_exptl_crystal_colour            red

_exptl_crystal_size_max          0.172
_exptl_crystal_size_mid          0.139
_exptl_crystal_size_min          0.058
_exptl_crystal_size_rad          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.548
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_F_000             1680
_exptl_absorpt_coefficient_mu    0.920
_exptl_crystal_density_meas_temp ?

# Permitted for _exptl_absorpt_correction_type :
# analytical     'analytical from crystal shape'
#                Example: de Meulenaer&Tompa: ABST
# cylinder       'cylindrical'
# gaussian       'Gaussian from crystal shape'
#                Example: PLATON/ABSG
# integration    'integration from crystal shape'
# multi-scan     'symmetry-related measurements'
#                Example: SADABS, MULABS
# none           'no absorption corr. applied'
# numerical      'numerical from crystal shape'
# psi-scan       'psi-scan corrections'
#                Example: PLATON/ABSP
# refdelf        'refined from delta-F'
#                Example: SHELXA,
# sphere         'spherical'
#                Example: PLATON/ABSS
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2016/2, Bruker, 2016'
_exptl_absorpt_correction_T_min  0.7035
_exptl_absorpt_correction_T_max  0.7454

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

# 7. EXPERIMENTAL DATA

_exptl_special_details           
;
Diffractometer operator             R. Haas
scanspeed                           1, 20 s per frame
dx                                  110 mm
3800 frames measured in 12 data sets
phi-scans with delta_phi         = 0.5, 1.0
omega-scans with delta_omega     = 0.5
shutterless mode
;
_diffrn_ambient_temperature      100
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'IMS microsource'
_diffrn_radiation_monochromator  'Helios optic'

_diffrn_measurement_device       ' κ-geometry diffractometer '
_diffrn_measurement_device_type  ' Bruker Photon CMOS '
_diffrn_measurement_method       ' phi- and omega-rotation '
_diffrn_detector                 ' CMOS plate '
_diffrn_detector_area_resol_mean 16

# number of measured reflections (redundant set)
_diffrn_reflns_number            74764
_diffrn_reflns_av_R_equivalents  0.1270
_diffrn_reflns_av_unetI/netI     0.0633
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         2.32
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_full        25.03
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_reduction_process 
;
;

# number of unique reflections
_reflns_number_total             6391
# number of observed reflections (> n sig(I))
_reflns_number_gt                4808
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       'APEX III Control Software (Bruker, 2016)'
_computing_cell_refinement       'SAINT (Bruker, 2017)'
_computing_data_reduction        'SAINT (Bruker, 2017)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  
'SHELXL2014 (Sheldrick, 2014), SHELXLE (Huebschle, 2011)'
_computing_molecular_graphics    'PLATON (Spek, 2011)'
_computing_publication_material  'PLATON (Spek, 2011), enCIFer (Allen, 2014)'

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

# 8. REFINEMENT DATA

_refine_special_details          
;Refinement on F² for ALL reflections except those
 flagged by the user for potential systematic errors.
 Weighted R-factors wR and all goodnesses of fit S
 are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The
 observed criterion of F² > 2sigma(F²) is used only
 for calculating -R-factor-obs etc. and is not
 relevant to the choice of reflections for refinement.
 R-factors based on F² are statistically about twice
 as large as those based on F, and R-factors based on
 ALL data will be even larger.,SQUEEZE
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'W=1/[Σ²(FO²)+(0.0287P)²+11.1147P] WHERE P=(FO²+2FC²)/3'
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom


# Permitted for _refine_ls_hydrogen_treatment :
# refall            - refined all H-atom parameters
# refxyz            - refined H-atom coordinates only
# refU              - refined H-atom U only
# noref             - no refinement of H-atom parameters
# constr            - H-atom parameters constrained
# hetero            - H-atom parameters constrained for H on C,
#                     all H-atom parameters refined for H on
#                     heteroatoms
# heteroxyz         - H-atom parameters constrained for H on C,
#                     refined H-atom coordinates only for H
#                     on heteroatoms
# heteroU           - H-atom parameters constrained for H on C,
#                     refined H-atom U's only for H on
#                     heteroatoms
# heteronoref       - H-atom parameters constrained for H on C,
#                     no refinement of H-atom parameters for
#                     H on heteroatoms
# hetero-mixed      - H-atom parameters constrained for H on C
#                     and some heteroatoms, all H-atom
#                     parameters refined for H on remaining
#                     heteroatoms.
# heteroxyz-mixed   - H-atom parameters constrained for H on C
#                     and some heteroatoms, refined H-atom
#                     coordinates only for H on remaining
#                     heteroatoms.
# heteroU-mixed     - H-atom parameters constrained for H on C
#                     and some heteroatoms, refined H-atom
#                     U's only for H on remaining heteroatoms
# heteronoref-mixed - H-atom parameters constrained for H on C
#                     and some heteroatoms, no refinement of
#                     H-atom parameters for H on remaining
#                     heteroatoms
# mixed   - some constrained, some independent
# undef   - H-atom parameters not defined
_refine_ls_hydrogen_treatment    constr

_refine_ls_extinction_method     none
_refine_ls_abs_structure_details ?
_refine_ls_abs_structure_Flack   .
_refine_ls_number_reflns         6391
_refine_ls_number_parameters     425
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_R_factor_all          0.0841
_refine_ls_R_factor_gt           0.0541
_refine_ls_wR_factor_ref         0.0989
_refine_ls_wR_factor_gt          0.0907
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_restrained_S_all      1.056
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.618
_refine_diff_density_min         -0.712
_refine_diff_density_rms         0.105

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

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_thermal_displace_type
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru Uani 0.45762(4) 0.62421(2) 0.31059(2) 1.000 0.0113(1) d . . .
Cl1 Cl Uani 0.98176(19) 0.67876(11) 0.44339(8) 1.000 0.0736(8) d . . .
Cl2 Cl Uani 0.75813(15) 0.82122(11) 0.43508(5) 1.000 0.0407(5) d . . .
Cl3 Cl Uani 1.06404(17) 0.85583(10) 0.41656(6) 1.000 0.0454(5) d . . .
Cl4 Cl Uani 0.77832(16) 0.79980(12) 0.20955(5) 1.000 0.0483(6) d . . .
Cl5 Cl Uani 0.9289(2) 0.68066(13) 0.14954(9) 1.000 0.0768(8) d . . .
Cl6 Cl Uani 0.7277(2) 0.82298(13) 0.10620(6) 1.000 0.0696(7) d . . .
O1 O Uani 0.4606(4) 0.47667(19) 0.31536(11) 1.000 0.0179(10) d . . .
O2 O Uani 0.2971(4) 0.3610(2) 0.31740(12) 1.000 0.0242(11) d . . .
O3 O Uani 0.6662(3) 0.70222(19) 0.31771(11) 1.000 0.0153(10) d . . .
O4 O Uani 0.7426(4) 0.8464(2) 0.31369(12) 1.000 0.0241(11) d . . .
N1 N Uani 0.4706(4) 0.6134(2) 0.23707(13) 1.000 0.0150(11) d . . .
N2 N Uani 0.2438(4) 0.5967(2) 0.30503(12) 1.000 0.0130(12) d . . .
N3 N Uani 0.3812(4) 0.7471(2) 0.30534(13) 1.000 0.0149(12) d . . .
N4 N Uani 0.4830(4) 0.6253(2) 0.38606(13) 1.000 0.0137(11) d . . .
C1 C Uani 0.3992(5) 0.6652(3) 0.20149(16) 1.000 0.0173(14) d . . .
C2 C Uani 0.4223(5) 0.6561(3) 0.15249(16) 1.000 0.0160(16) d . . .
C3 C Uani 0.3427(6) 0.7113(3) 0.11527(18) 1.000 0.0268(17) d . . .
C4 C Uani 0.3695(6) 0.7007(4) 0.06854(18) 1.000 0.0338(19) d . . .
C5 C Uani 0.4760(6) 0.6360(4) 0.05763(18) 1.000 0.0328(17) d . . .
C6 C Uani 0.5543(6) 0.5829(3) 0.09267(19) 1.000 0.0278(17) d . . .
C7 C Uani 0.5289(5) 0.5913(3) 0.14162(17) 1.000 0.0181(14) d . . .
C8 C Uani 0.6014(5) 0.5376(3) 0.17985(17) 1.000 0.0209(16) d . . .
C9 C Uani 0.5697(5) 0.5491(3) 0.22527(17) 1.000 0.0149(14) d . . .
C10 C Uani 0.3254(5) 0.4427(3) 0.31392(16) 1.000 0.0197(16) d . . .
C11 C Uani 0.1965(5) 0.5109(3) 0.30883(16) 1.000 0.0170(16) d . . .
C12 C Uani 0.0438(5) 0.4935(4) 0.30942(17) 1.000 0.0261(17) d . . .
C13 C Uani -0.0564(6) 0.5656(4) 0.30528(18) 1.000 0.0299(18) d . . .
C14 C Uani -0.0059(5) 0.6536(4) 0.30113(17) 1.000 0.0235(16) d . . .
C15 C Uani 0.1478(5) 0.6696(3) 0.30123(16) 1.000 0.0179(16) d . . .
C16 C Uani 0.2270(5) 0.7572(3) 0.30103(16) 1.000 0.0149(14) d . . .
C17 C Uani 0.1678(6) 0.8444(3) 0.29973(16) 1.000 0.0234(17) d . . .
C18 C Uani 0.2648(6) 0.9179(3) 0.30282(17) 1.000 0.0256(17) d . . .
C19 C Uani 0.4205(5) 0.9053(3) 0.30656(17) 1.000 0.0218(16) d . . .
C20 C Uani 0.4776(5) 0.8182(3) 0.30746(16) 1.000 0.0159(16) d . . .
C21 C Uani 0.6421(5) 0.7883(3) 0.31350(16) 1.000 0.0169(17) d . . .
C22 C Uani 0.5944(5) 0.5757(3) 0.40992(16) 1.000 0.0185(17) d . . .
C23 C Uani 0.6308(5) 0.5749(3) 0.46103(17) 1.000 0.0199(17) d . . .
C24 C Uani 0.7523(6) 0.5215(3) 0.48555(18) 1.000 0.0297(17) d . . .
C25 C Uani 0.7854(6) 0.5255(4) 0.5347(2) 1.000 0.036(2) d . . .
C26 C Uani 0.7000(7) 0.5792(4) 0.56126(19) 1.000 0.0359(19) d . . .
C27 C Uani 0.5805(6) 0.6297(4) 0.53925(17) 1.000 0.0309(17) d . . .
C28 C Uani 0.5432(5) 0.6286(3) 0.48808(17) 1.000 0.0241(17) d . . .
C29 C Uani 0.4237(5) 0.6797(3) 0.46177(18) 1.000 0.0258(17) d . . .
C30 C Uani 0.3977(5) 0.6762(3) 0.41261(17) 1.000 0.0199(17) d . . .
C32 C Uani 0.9153(6) 0.7773(4) 0.4118(2) 1.000 0.0332(17) d . . .
C31 C Uani 0.8604(6) 0.7910(4) 0.1570(2) 1.000 0.042(2) d . . .
H1 H Uiso 0.32990 0.71000 0.20917 1.000 0.0210 c RU . .
H3 H Uiso 0.27143 0.75523 0.12263 1.000 0.0320 c RU . .
H4 H Uiso 0.31599 0.73708 0.04335 1.000 0.0410 c RU . .
H5 H Uiso 0.49329 0.62955 0.02506 1.000 0.0390 c RU . .
H6 H Uiso 0.62617 0.54003 0.08456 1.000 0.0330 c RU . .
H8 H Uiso 0.67308 0.49284 0.17383 1.000 0.0250 c RU . .
H9 H Uiso 0.61884 0.51066 0.25028 1.000 0.0180 c RU . .
H12 H Uiso 0.00893 0.43305 0.31260 1.000 0.0320 c RU . .
H13 H Uiso -0.16147 0.55457 0.30529 1.000 0.0360 c RU . .
H14 H Uiso -0.07586 0.70287 0.29823 1.000 0.0280 c RU . .
H17 H Uiso 0.06111 0.85352 0.29673 1.000 0.0280 c RU . .
H18 H Uiso 0.22464 0.97780 0.30239 1.000 0.0300 c RU . .
H19 H Uiso 0.48694 0.95621 0.30849 1.000 0.0260 c RU . .
H22 H Uiso 0.65262 0.53875 0.39177 1.000 0.0220 c RU . .
H24 H Uiso 0.80973 0.48341 0.46772 1.000 0.0360 c RU . .
H25 H Uiso 0.86811 0.49105 0.55107 1.000 0.0430 c RU . .
H26 H Uiso 0.72552 0.58077 0.59561 1.000 0.0430 c RU . .
H27 H Uiso 0.52255 0.66527 0.55813 1.000 0.0370 c RU . .
H29 H Uiso 0.36132 0.71655 0.47853 1.000 0.0310 c RU . .
H30 H Uiso 0.31600 0.71088 0.39580 1.000 0.0240 c RU . .
H32 H Uiso 0.88323 0.76162 0.37684 1.000 0.0400 c RU . .
H31 H Uiso 0.94826 0.83413 0.15988 1.000 0.0510 c RU . .


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

# 10. MOLECULAR GEOMETRY

_geom_special_details            
;
 Bond distances, angles etc. have been calculated using the
 rounded fractional coordinates. All su's are estimated
 from the variances of the (full) variance-covariance matrix.
 The cell esds are taken into account in the estimation of
 distances, angles and torsion angles
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 O1 2.172(3) . . yes
Ru1 O3 2.165(3) . . yes
Ru1 N1 2.078(4) . . yes
Ru1 N2 1.929(4) . . yes
Ru1 N3 1.928(3) . . yes
Ru1 N4 2.082(4) . . yes
Cl1 C32 1.750(6) . . yes
Cl2 C32 1.756(6) . . yes
Cl3 C32 1.746(6) . . yes
Cl4 C31 1.743(6) . . yes
Cl5 C31 1.757(6) . . yes
Cl6 C31 1.761(6) . . yes
O1 C10 1.298(6) . . yes
O2 C10 1.234(5) . . yes
O3 C21 1.286(5) . . yes
O4 C21 1.236(6) . . yes
N1 C9 1.368(6) . . yes
N1 C1 1.331(6) . . yes
N2 C11 1.339(5) . . yes
N2 C15 1.364(5) . . yes
N3 C16 1.368(6) . . yes
N3 C20 1.348(5) . . yes
N4 C30 1.365(6) . . yes
N4 C22 1.323(6) . . yes
C1 C2 1.420(6) . . no
C2 C7 1.411(6) . . no
C2 C3 1.417(7) . . no
C3 C4 1.371(7) . . no
C4 C5 1.410(8) . . no
C5 C6 1.355(7) . . no
C6 C7 1.424(7) . . no
C7 C8 1.400(6) . . no
C8 C9 1.351(7) . . no
C10 C11 1.514(6) . . no
C11 C12 1.386(6) . . no
C12 C13 1.379(8) . . no
C13 C14 1.380(8) . . no
C14 C15 1.388(6) . . no
C15 C16 1.468(6) . . no
C16 C17 1.384(6) . . no
C17 C18 1.377(7) . . no
C18 C19 1.387(7) . . no
C19 C20 1.376(6) . . no
C20 C21 1.513(6) . . no
C22 C23 1.412(6) . . no
C23 C24 1.422(7) . . no
C23 C28 1.409(6) . . no
C24 C25 1.358(7) . . no
C25 C26 1.388(8) . . no
C26 C27 1.362(8) . . no
C27 C28 1.414(7) . . no
C28 C29 1.411(6) . . no
C29 C30 1.356(7) . . no
C1 H1 0.9500 . . no
C3 H3 0.9500 . . no
C4 H4 0.9500 . . no
C5 H5 0.9500 . . no
C6 H6 0.9500 . . no
C8 H8 0.9500 . . no
C9 H9 0.9500 . . no
C12 H12 0.9500 . . no
C13 H13 0.9500 . . no
C14 H14 0.9500 . . no
C17 H17 0.9500 . . no
C18 H18 0.9500 . . no
C19 H19 0.9500 . . no
C22 H22 0.9500 . . no
C24 H24 0.9500 . . no
C25 H25 0.9500 . . no
C26 H26 0.9500 . . no
C27 H27 0.9500 . . no
C29 H29 0.9500 . . no
C30 H30 0.9500 . . no
C32 H32 1.0000 . . no
C31 H31 1.0000 . . no

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Ru1 O3 121.39(12) . . . yes
O1 Ru1 N1 88.98(12) . . . yes
O1 Ru1 N2 78.35(13) . . . yes
O1 Ru1 N3 160.17(14) . . . yes
O1 Ru1 N4 86.98(11) . . . yes
O3 Ru1 N1 87.21(12) . . . yes
O3 Ru1 N2 160.08(12) . . . yes
O3 Ru1 N3 78.37(13) . . . yes
O3 Ru1 N4 87.00(13) . . . yes
N1 Ru1 N2 96.41(14) . . . yes
N1 Ru1 N3 94.03(14) . . . yes
N1 Ru1 N4 169.90(14) . . . yes
N2 Ru1 N3 81.84(14) . . . yes
N2 Ru1 N4 91.84(14) . . . yes
N3 Ru1 N4 92.90(14) . . . yes
Ru1 O1 C10 112.3(3) . . . yes
Ru1 O3 C21 112.6(3) . . . yes
Ru1 N1 C1 126.8(3) . . . yes
Ru1 N1 C9 115.4(3) . . . yes
C1 N1 C9 117.8(4) . . . yes
Ru1 N2 C11 120.7(3) . . . yes
Ru1 N2 C15 116.1(3) . . . yes
C11 N2 C15 123.0(4) . . . yes
Ru1 N3 C16 116.5(3) . . . yes
Ru1 N3 C20 120.6(3) . . . yes
C16 N3 C20 122.9(3) . . . yes
Ru1 N4 C22 117.3(3) . . . yes
Ru1 N4 C30 124.9(3) . . . yes
C22 N4 C30 117.8(4) . . . yes
N1 C1 C2 122.7(4) . . . yes
C1 C2 C3 121.3(4) . . . no
C1 C2 C7 118.3(4) . . . no
C3 C2 C7 120.3(4) . . . no
C2 C3 C4 119.4(5) . . . no
C3 C4 C5 120.4(5) . . . no
C4 C5 C6 121.3(5) . . . no
C5 C6 C7 120.0(5) . . . no
C2 C7 C6 118.6(4) . . . no
C2 C7 C8 117.5(4) . . . no
C6 C7 C8 123.9(4) . . . no
C7 C8 C9 120.3(4) . . . no
N1 C9 C8 123.3(4) . . . yes
O1 C10 O2 124.9(4) . . . yes
O1 C10 C11 115.7(4) . . . yes
O2 C10 C11 119.4(4) . . . yes
N2 C11 C10 112.8(4) . . . yes
N2 C11 C12 119.7(4) . . . yes
C10 C11 C12 127.4(4) . . . no
C11 C12 C13 118.7(5) . . . no
C12 C13 C14 120.8(5) . . . no
C13 C14 C15 119.5(5) . . . no
N2 C15 C14 118.2(4) . . . yes
N2 C15 C16 113.2(4) . . . yes
C14 C15 C16 128.5(4) . . . no
N3 C16 C15 112.4(4) . . . yes
N3 C16 C17 118.4(4) . . . yes
C15 C16 C17 129.1(4) . . . no
C16 C17 C18 119.5(5) . . . no
C17 C18 C19 120.7(4) . . . no
C18 C19 C20 119.2(4) . . . no
N3 C20 C19 119.3(4) . . . yes
N3 C20 C21 112.2(4) . . . yes
C19 C20 C21 128.4(4) . . . no
O3 C21 O4 124.7(4) . . . yes
O3 C21 C20 116.2(4) . . . yes
O4 C21 C20 119.2(4) . . . yes
N4 C22 C23 123.2(4) . . . yes
C22 C23 C24 121.8(4) . . . no
C22 C23 C28 118.5(4) . . . no
C24 C23 C28 119.7(4) . . . no
C23 C24 C25 119.4(5) . . . no
C24 C25 C26 120.9(5) . . . no
C25 C26 C27 121.6(5) . . . no
C26 C27 C28 119.5(5) . . . no
C23 C28 C27 119.0(4) . . . no
C23 C28 C29 117.1(4) . . . no
C27 C28 C29 123.9(4) . . . no
C28 C29 C30 120.1(4) . . . no
N4 C30 C29 123.3(4) . . . yes
N1 C1 H1 119.00 . . . no
C2 C1 H1 119.00 . . . no
C2 C3 H3 120.00 . . . no
C4 C3 H3 120.00 . . . no
C3 C4 H4 120.00 . . . no
C5 C4 H4 120.00 . . . no
C4 C5 H5 119.00 . . . no
C6 C5 H5 119.00 . . . no
C5 C6 H6 120.00 . . . no
C7 C6 H6 120.00 . . . no
C7 C8 H8 120.00 . . . no
C9 C8 H8 120.00 . . . no
N1 C9 H9 118.00 . . . no
C8 C9 H9 118.00 . . . no
C11 C12 H12 121.00 . . . no
C13 C12 H12 121.00 . . . no
C12 C13 H13 120.00 . . . no
C14 C13 H13 120.00 . . . no
C13 C14 H14 120.00 . . . no
C15 C14 H14 120.00 . . . no
C16 C17 H17 120.00 . . . no
C18 C17 H17 120.00 . . . no
C17 C18 H18 120.00 . . . no
C19 C18 H18 120.00 . . . no
C18 C19 H19 120.00 . . . no
C20 C19 H19 120.00 . . . no
N4 C22 H22 118.00 . . . no
C23 C22 H22 118.00 . . . no
C23 C24 H24 120.00 . . . no
C25 C24 H24 120.00 . . . no
C24 C25 H25 119.00 . . . no
C26 C25 H25 120.00 . . . no
C25 C26 H26 119.00 . . . no
C27 C26 H26 119.00 . . . no
C26 C27 H27 120.00 . . . no
C28 C27 H27 120.00 . . . no
C28 C29 H29 120.00 . . . no
C30 C29 H29 120.00 . . . no
N4 C30 H30 118.00 . . . no
C29 C30 H30 118.00 . . . no
Cl1 C32 Cl2 110.1(3) . . . yes
Cl1 C32 Cl3 108.4(3) . . . yes
Cl2 C32 Cl3 111.6(3) . . . yes
Cl1 C32 H32 109.00 . . . no
Cl2 C32 H32 109.00 . . . no
Cl3 C32 H32 109.00 . . . no
Cl4 C31 Cl5 111.6(3) . . . yes
Cl4 C31 Cl6 109.9(3) . . . yes
Cl5 C31 Cl6 110.7(3) . . . yes
Cl4 C31 H31 108.00 . . . no
Cl5 C31 H31 108.00 . . . no
Cl6 C31 H31 108.00 . . . no

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O3 Ru1 O1 C10 175.1(3) . . . . no
N1 Ru1 O1 C10 -98.8(3) . . . . no
N2 Ru1 O1 C10 -2.1(3) . . . . no
N4 Ru1 O1 C10 90.5(3) . . . . no
O1 Ru1 O3 C21 179.5(3) . . . . no
N1 Ru1 O3 C21 92.4(3) . . . . no
N3 Ru1 O3 C21 -2.3(3) . . . . no
N4 Ru1 O3 C21 -95.9(3) . . . . no
O1 Ru1 N1 C1 141.5(4) . . . . no
O1 Ru1 N1 C9 -42.2(3) . . . . no
O3 Ru1 N1 C1 -97.0(4) . . . . no
O3 Ru1 N1 C9 79.3(3) . . . . no
N2 Ru1 N1 C1 63.4(4) . . . . no
N2 Ru1 N1 C9 -120.4(3) . . . . no
N3 Ru1 N1 C1 -18.9(4) . . . . no
N3 Ru1 N1 C9 157.4(3) . . . . no
O1 Ru1 N2 C11 3.5(3) . . . . no
O1 Ru1 N2 C15 178.2(3) . . . . no
N1 Ru1 N2 C11 91.1(3) . . . . no
N1 Ru1 N2 C15 -94.2(3) . . . . no
N3 Ru1 N2 C11 -175.8(3) . . . . no
N3 Ru1 N2 C15 -1.0(3) . . . . no
N4 Ru1 N2 C11 -83.1(3) . . . . no
N4 Ru1 N2 C15 91.6(3) . . . . no
O3 Ru1 N3 C16 -177.2(3) . . . . no
O3 Ru1 N3 C20 0.8(3) . . . . no
N1 Ru1 N3 C16 96.5(3) . . . . no
N1 Ru1 N3 C20 -85.5(3) . . . . no
N2 Ru1 N3 C16 0.6(3) . . . . no
N2 Ru1 N3 C20 178.6(3) . . . . no
N4 Ru1 N3 C16 -90.9(3) . . . . no
N4 Ru1 N3 C20 87.1(3) . . . . no
O1 Ru1 N4 C22 51.1(3) . . . . no
O1 Ru1 N4 C30 -131.9(3) . . . . no
O3 Ru1 N4 C22 -70.6(3) . . . . no
O3 Ru1 N4 C30 106.5(3) . . . . no
N2 Ru1 N4 C22 129.3(3) . . . . no
N2 Ru1 N4 C30 -53.6(3) . . . . no
N3 Ru1 N4 C22 -148.8(3) . . . . no
N3 Ru1 N4 C30 28.3(3) . . . . no
Ru1 O1 C10 C11 0.6(5) . . . . no
Ru1 O1 C10 O2 -177.8(4) . . . . no
Ru1 O3 C21 O4 -176.1(4) . . . . no
Ru1 O3 C21 C20 3.3(5) . . . . no
C1 N1 C9 C8 1.9(6) . . . . no
Ru1 N1 C1 C2 176.1(3) . . . . no
Ru1 N1 C9 C8 -174.7(4) . . . . no
C9 N1 C1 C2 -0.1(6) . . . . no
Ru1 N2 C15 C16 1.3(5) . . . . no
C11 N2 C15 C16 175.9(4) . . . . no
Ru1 N2 C11 C12 173.8(3) . . . . no
Ru1 N2 C11 C10 -4.1(5) . . . . no
C15 N2 C11 C10 -178.5(4) . . . . no
C15 N2 C11 C12 -0.6(6) . . . . no
C11 N2 C15 C14 -0.3(6) . . . . no
Ru1 N2 C15 C14 -174.8(3) . . . . no
Ru1 N3 C20 C21 0.7(5) . . . . no
C16 N3 C20 C19 1.8(6) . . . . no
Ru1 N3 C16 C17 176.7(3) . . . . no
C20 N3 C16 C15 -178.0(4) . . . . no
C20 N3 C16 C17 -1.3(6) . . . . no
C16 N3 C20 C21 178.5(4) . . . . no
Ru1 N3 C16 C15 0.0(5) . . . . no
Ru1 N3 C20 C19 -176.1(3) . . . . no
Ru1 N4 C22 C23 175.7(3) . . . . no
C22 N4 C30 C29 1.4(6) . . . . no
C30 N4 C22 C23 -1.6(6) . . . . no
Ru1 N4 C30 C29 -175.6(3) . . . . no
N1 C1 C2 C3 179.0(4) . . . . no
N1 C1 C2 C7 -2.0(7) . . . . no
C3 C2 C7 C6 0.0(7) . . . . no
C3 C2 C7 C8 -178.7(4) . . . . no
C1 C2 C7 C8 2.3(6) . . . . no
C1 C2 C7 C6 -179.0(4) . . . . no
C1 C2 C3 C4 179.5(5) . . . . no
C7 C2 C3 C4 0.5(7) . . . . no
C2 C3 C4 C5 -0.5(8) . . . . no
C3 C4 C5 C6 0.0(8) . . . . no
C4 C5 C6 C7 0.5(8) . . . . no
C5 C6 C7 C2 -0.5(7) . . . . no
C5 C6 C7 C8 178.2(5) . . . . no
C2 C7 C8 C9 -0.6(7) . . . . no
C6 C7 C8 C9 -179.2(4) . . . . no
C7 C8 C9 N1 -1.6(7) . . . . no
O2 C10 C11 C12 2.8(7) . . . . no
O1 C10 C11 N2 2.0(6) . . . . no
O2 C10 C11 N2 -179.5(4) . . . . no
O1 C10 C11 C12 -175.7(4) . . . . no
N2 C11 C12 C13 1.0(7) . . . . no
C10 C11 C12 C13 178.6(4) . . . . no
C11 C12 C13 C14 -0.7(7) . . . . no
C12 C13 C14 C15 -0.1(7) . . . . no
C13 C14 C15 N2 0.6(7) . . . . no
C13 C14 C15 C16 -174.8(5) . . . . no
C14 C15 C16 C17 -1.4(8) . . . . no
N2 C15 C16 C17 -177.0(4) . . . . no
N2 C15 C16 N3 -0.8(5) . . . . no
C14 C15 C16 N3 174.8(4) . . . . no
C15 C16 C17 C18 176.0(4) . . . . no
N3 C16 C17 C18 -0.1(6) . . . . no
C16 C17 C18 C19 0.9(7) . . . . no
C17 C18 C19 C20 -0.4(7) . . . . no
C18 C19 C20 C21 -177.1(4) . . . . no
C18 C19 C20 N3 -0.9(7) . . . . no
N3 C20 C21 O4 176.6(4) . . . . no
N3 C20 C21 O3 -2.8(6) . . . . no
C19 C20 C21 O3 173.6(4) . . . . no
C19 C20 C21 O4 -7.0(7) . . . . no
N4 C22 C23 C24 -179.4(4) . . . . no
N4 C22 C23 C28 0.8(7) . . . . no
C22 C23 C28 C27 -178.8(4) . . . . no
C22 C23 C28 C29 0.2(6) . . . . no
C28 C23 C24 C25 -2.2(7) . . . . no
C24 C23 C28 C29 -179.7(4) . . . . no
C24 C23 C28 C27 1.4(7) . . . . no
C22 C23 C24 C25 177.9(5) . . . . no
C23 C24 C25 C26 1.6(8) . . . . no
C24 C25 C26 C27 0.0(9) . . . . no
C25 C26 C27 C28 -0.8(9) . . . . no
C26 C27 C28 C29 -178.8(5) . . . . no
C26 C27 C28 C23 0.1(8) . . . . no
C23 C28 C29 C30 -0.3(6) . . . . no
C27 C28 C29 C30 178.6(5) . . . . no
C28 C29 C30 N4 -0.5(7) . . . . no

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
#
#D   H   A   D - H  H...A   D...A    D - H...A  symm(A)
#
C1 H1 O2 0.9500 2.5500 3.365(5) 144.00 2_555 yes
C3 H3 O2 0.9500 2.4300 3.264(6) 146.00 2_555 yes
C8 H8 O4 0.9500 2.2900 3.127(5) 147.00 2_645 yes
C9 H9 O1 0.9500 2.5200 3.027(6) 114.00 . yes
C14 H14 O3 0.9500 2.4400 3.111(5) 127.00 1_455 yes
C25 H25 Cl1 0.9500 2.8200 3.645(6) 145.00 3_766 yes
C31 H31 O1 1.0000 2.3100 3.193(6) 146.00 2_655 yes
C31 H31 O2 1.0000 2.2900 3.192(7) 149.00 2_655 yes
C32 H32 O3 1.0000 2.4900 3.347(6) 143.00 . yes
C32 H32 O4 1.0000 2.3500 3.093(6) 130.00 . yes

# Loop Mechanism for Extra Tables(s)

#loop_
#_publ_manuscript_incl_extra_item
#'_geom_extra_tableA_col_1'
#'_geom_extra_tableA_col_2'
#'_geom_extra_tableA_col_3'
#'_geom_extra_table_head_A'
#'_geom_table_footnote_A'
#'_geom_extra_tableB_col_1'
#'_geom_extra_tableB_col_2'
#'_geom_extra_tableB_col_3'
#'_geom_extra_table_head_B'
#'_geom_table_footnote_B'


#
#loop_
#_geom_extra_tableA_col_1
#_geom_extra_tableA_col_2
#_geom_extra_tableA_col_3
# ? ? ?


#
#loop_
#_geom_extra_tableB_col_1
#_geom_extra_tableB_col_2
#_geom_extra_tableB_col_3
# ? ? ?


#
#_geom_table_footnote_A
#;
# ?
#;


#
#_geom_table_footnote_B
#;
# ?
#;


#
#_geom_table_footnote_A
#;
# ?
#;


#
#_geom_table_footnote_B
#;
# ?
#;


#===END
