# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_cade031
_database_code_depnum_ccdc_archive 'CCDC 758110'
_audit_update_record             
;
2009-12-15 deposited with the CCDC.
2019-01-10 downloaded from the CCDC.
;
#TrackingRef 'cade031.cif'

_audit_creation_date             09-06-22
_audit_creation_method           CRYSTALS_ver_12.85

_oxford_structure_analysis_title '6221701 cmc15'
_chemical_name_systematic        ?
_chemical_melting_point          ?

_cell_length_a                   9.9705(2)
_cell_length_b                   9.9833(2)
_cell_length_c                   16.6900(3)
_cell_angle_alpha                94.7874(15)
_cell_angle_beta                 94.4024(13)
_cell_angle_gamma                111.7729(11)
_cell_volume                     1526.95(5)

_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'
B 0.0013 0.0007 2.0545 23.2185 1.3326 1.0210 1.0979 60.3498 0.7068 0.1403
-0.1932 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Mo -1.6832 0.6857 3.7025 0.2772 17.2356 1.0958 12.8876 11.0040 3.7429 61.6584
4.3875 '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'
Se -0.0929 2.2259 17.0006 2.4098 5.8196 0.2726 3.9731 15.2372 4.3543 43.8163
2.8409 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            2

# Given Formula = C26 H42 B1 Mo1 N7 O2 Se1
# Dc = 1.46 Fooo = 688.00 Mu = 16.56 M = 670.38
# Found Formula = C26 H42 B1 Mo1 N7 O2 Se1
# Dc = 1.46 FOOO = 688.00 Mu = 16.56 M = 670.38

_chemical_formula_sum            'C26 H42 B1 Mo1 N7 O2 Se1'
_chemical_formula_moiety         'C18 H22 B Mo N6 O2 Se, C8 H20 N'
_chemical_compound_source        ?
_chemical_formula_weight         670.38


_cell_measurement_reflns_used    46761
_cell_measurement_theta_min      2.55
_cell_measurement_theta_max      30
_cell_measurement_temperature    200

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_min          0.12
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_max          0.41

_exptl_crystal_density_diffrn    1.458
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000):
_exptl_crystal_F_000             688
_exptl_absorpt_coefficient_mu    1.656

# 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 0.028
0 0 1 0.110
0 0 -1 0.160
-1 -1 0 0.085
1 1 0 0.039
-1 1 0 0.150
1 -1 0 0.047
-4 2 -3 0.110


_exptl_absorpt_correction_type   integration
_exptl_absorpt_correction_T_min  0.675
_exptl_absorpt_correction_T_max  0.848
_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, 1997-2001).'
_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 (LJ Farungia, 1997)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        ?

_diffrn_ambient_temperature      200
_diffrn_reflns_number            39604
_reflns_number_total             8904
_diffrn_reflns_av_R_equivalents  0.044
# Number of reflections with Friedels Law is 8904
# Number of reflections without Friedels Law is 0
# Theoretical number of reflections is about 8952


_diffrn_reflns_theta_min         2.657
_diffrn_reflns_theta_max         30.054
_diffrn_measured_fraction_theta_max 0.996

_diffrn_reflns_theta_full        30.054
_diffrn_measured_fraction_theta_full 0.996


_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_reflns_limit_h_min              -14
_reflns_limit_h_max              13
_reflns_limit_k_min              -14
_reflns_limit_k_max              14
_reflns_limit_l_min              0
_reflns_limit_l_max              23

_oxford_diffrn_Wilson_B_factor   2.35
_oxford_diffrn_Wilson_scale      9.50

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

_refine_diff_density_min         -1.64
_refine_diff_density_max         1.25


# 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         8891
_refine_ls_number_restraints     0
_refine_ls_number_parameters     343
_oxford_refine_ls_R_factor_ref   0.0588
_refine_ls_wR_factor_ref         0.0842
_refine_ls_goodness_of_fit_ref   0.8731
_refine_ls_shift/su_max          0.003445


# The values computed from all data
_oxford_reflns_number_all        8891
_refine_ls_R_factor_all          0.0588
_refine_ls_wR_factor_all         0.0842

# The values computed with a 2 sigma cutoff - a la SHELX
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                6239
_refine_ls_R_factor_gt           0.0350
_refine_ls_wR_factor_gt          0.0783

# 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= Modified Sheldrick
w=1/[σ²(F²) + ( 0.02P)² + 0.00P]
,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
Mo1 Mo 0.05529(2) 0.12752(2) 0.253523(12) 0.0245 1.0000 Uani . . . . . . .
C2 C 0.1202(3) 0.2613(3) 0.18031(13) 0.0279 1.0000 Uani . . . . . . .
Se3 Se 0.20923(3) 0.38863(3) 0.113705(17) 0.0422 1.0000 Uani . . . . . . .
N4 N -0.0536(2) 0.2364(2) 0.33577(11) 0.0274 1.0000 Uani . . . . . . .
C5 C -0.0170(3) 0.3757(3) 0.36732(14) 0.0321 1.0000 Uani . . . . . . .
C6 C 0.1239(3) 0.4909(3) 0.35633(17) 0.0438 1.0000 Uani . . . . . . .
C7 C -0.1276(3) 0.3878(3) 0.40983(14) 0.0340 1.0000 Uani . . . . . . .
C8 C -0.2336(3) 0.2505(3) 0.40385(14) 0.0303 1.0000 Uani . . . . . . .
C9 C -0.3777(3) 0.2012(3) 0.43622(16) 0.0424 1.0000 Uani . . . . . . .
N10 N -0.1873(2) 0.1593(2) 0.35941(11) 0.0264 1.0000 Uani . . . . . . .
N11 N -0.1769(2) -0.0042(2) 0.19974(11) 0.0269 1.0000 Uani . . . . . . .
C12 C -0.2368(3) -0.0611(3) 0.12341(14) 0.0303 1.0000 Uani . . . . . . .
C13 C -0.1484(3) -0.0372(3) 0.05404(15) 0.0411 1.0000 Uani . . . . . . .
C14 C -0.3842(3) -0.1413(3) 0.12300(15) 0.0371 1.0000 Uani . . . . . . .
C15 C -0.4143(3) -0.1327(3) 0.20175(15) 0.0317 1.0000 Uani . . . . . . .
C16 C -0.5563(3) -0.1978(3) 0.23500(18) 0.0464 1.0000 Uani . . . . . . .
N17 N -0.2883(2) -0.0493(2) 0.24803(11) 0.0266 1.0000 Uani . . . . . . .
N18 N -0.0140(2) -0.0376(2) 0.34634(11) 0.0272 1.0000 Uani . . . . . . .
C19 C 0.0557(3) -0.1077(3) 0.38693(14) 0.0298 1.0000 Uani . . . . . . .
C20 C 0.2031(3) -0.0978(3) 0.36974(17) 0.0426 1.0000 Uani . . . . . . .
C21 C -0.0313(3) -0.1859(3) 0.44138(14) 0.0338 1.0000 Uani . . . . . . .
C22 C -0.1577(3) -0.1629(3) 0.43202(14) 0.0309 1.0000 Uani . . . . . . .
C23 C -0.2915(4) -0.2250(3) 0.47349(17) 0.0485 1.0000 Uani . . . . . . .
N24 N -0.1469(2) -0.0724(2) 0.37458(11) 0.0258 1.0000 Uani . . . . . . .
B25 B -0.2557(3) -0.0078(3) 0.34080(16) 0.0274 1.0000 Uani . . . . . . .
C26 C 0.2545(3) 0.2381(3) 0.30442(15) 0.0339 1.0000 Uani . . . . . . .
O27 O 0.3779(2) 0.3123(3) 0.32890(12) 0.0569 1.0000 Uani . . . . . . .
C28 C 0.1412(3) 0.0175(3) 0.18551(15) 0.0315 1.0000 Uani . . . . . . .
O29 O 0.1975(2) -0.0408(2) 0.14467(12) 0.0446 1.0000 Uani . . . . . . .
N30 N 0.2713(2) 0.5782(2) 0.84950(12) 0.0301 1.0000 Uani . . . . . . .
C31 C 0.3002(3) 0.6058(3) 0.94109(17) 0.0465 1.0000 Uani . . . . . . .
C32 C 0.2372(4) 0.7079(4) 0.98008(19) 0.0636 1.0000 Uani . . . . . . .
C33 C 0.3274(3) 0.7206(3) 0.81284(16) 0.0392 1.0000 Uani . . . . . . .
C34 C 0.4856(4) 0.8132(3) 0.8379(2) 0.0607 1.0000 Uani . . . . . . .
C35 C 0.1099(3) 0.5088(3) 0.82115(17) 0.0446 1.0000 Uani . . . . . . .
C36 C 0.0341(4) 0.3611(4) 0.8472(2) 0.0701 1.0000 Uani . . . . . . .
C37 C 0.3487(3) 0.4803(3) 0.82203(18) 0.0422 1.0000 Uani . . . . . . .
C38 C 0.3268(4) 0.4325(4) 0.7319(2) 0.0571 1.0000 Uani . . . . . . .
H61 H 0.1255 0.5839 0.3708 0.0625 1.0000 Uiso . . . . . . .
H62 H 0.1479 0.4837 0.3019 0.0620 1.0000 Uiso . . . . . . .
H63 H 0.2037 0.4854 0.3878 0.0620 1.0000 Uiso . . . . . . .
H71 H -0.1275 0.4705 0.4373 0.0415 1.0000 Uiso . . . . . . .
H91 H -0.3933 0.1148 0.4620 0.0686 1.0000 Uiso . . . . . . .
H92 H -0.4554 0.1823 0.3933 0.0682 1.0000 Uiso . . . . . . .
H93 H -0.3764 0.2766 0.4739 0.0694 1.0000 Uiso . . . . . . .
H131 H -0.2100 -0.0473 0.0067 0.0620 1.0000 Uiso . . . . . . .
H132 H -0.0720 0.0564 0.0640 0.0620 1.0000 Uiso . . . . . . .
H133 H -0.1096 -0.1077 0.0492 0.0622 1.0000 Uiso . . . . . . .
H141 H -0.4491 -0.1895 0.0785 0.0427 1.0000 Uiso . . . . . . .
H161 H -0.5439 -0.2126 0.2887 0.0668 1.0000 Uiso . . . . . . .
H162 H -0.6096 -0.1377 0.2312 0.0674 1.0000 Uiso . . . . . . .
H163 H -0.6173 -0.2877 0.2075 0.0672 1.0000 Uiso . . . . . . .
H201 H 0.2416 -0.1364 0.4112 0.0661 1.0000 Uiso . . . . . . .
H202 H 0.1991 -0.1510 0.3205 0.0669 1.0000 Uiso . . . . . . .
H203 H 0.2653 -0.0019 0.3680 0.0670 1.0000 Uiso . . . . . . .
H211 H -0.0045 -0.2404 0.4768 0.0404 1.0000 Uiso . . . . . . .
H231 H -0.3248 -0.1549 0.4916 0.0753 1.0000 Uiso . . . . . . .
H232 H -0.3665 -0.2965 0.4363 0.0745 1.0000 Uiso . . . . . . .
H233 H -0.2725 -0.2719 0.5152 0.0752 1.0000 Uiso . . . . . . .
H311 H 0.4036 0.6417 0.9560 0.0547 1.0000 Uiso . . . . . . .
H312 H 0.2630 0.5113 0.9584 0.0552 1.0000 Uiso . . . . . . .
H321 H 0.2549 0.7137 1.0367 0.0963 1.0000 Uiso . . . . . . .
H322 H 0.2807 0.8025 0.9633 0.0955 1.0000 Uiso . . . . . . .
H323 H 0.1340 0.6729 0.9647 0.0958 1.0000 Uiso . . . . . . .
H331 H 0.2645 0.7720 0.8315 0.0494 1.0000 Uiso . . . . . . .
H332 H 0.3115 0.6946 0.7544 0.0494 1.0000 Uiso . . . . . . .
H341 H 0.5150 0.9002 0.8114 0.0914 1.0000 Uiso . . . . . . .
H342 H 0.5034 0.8415 0.8956 0.0905 1.0000 Uiso . . . . . . .
H343 H 0.5432 0.7612 0.8240 0.0905 1.0000 Uiso . . . . . . .
H351 H 0.0656 0.5763 0.8412 0.0510 1.0000 Uiso . . . . . . .
H352 H 0.1020 0.5026 0.7635 0.0514 1.0000 Uiso . . . . . . .
H361 H -0.0642 0.3303 0.8259 0.0973 1.0000 Uiso . . . . . . .
H362 H 0.0478 0.3728 0.9049 0.0973 1.0000 Uiso . . . . . . .
H363 H 0.0782 0.2955 0.8265 0.0963 1.0000 Uiso . . . . . . .
H371 H 0.4491 0.5305 0.8422 0.0516 1.0000 Uiso . . . . . . .
H372 H 0.3063 0.3921 0.8478 0.0528 1.0000 Uiso . . . . . . .
H381 H 0.3804 0.3735 0.7179 0.0871 1.0000 Uiso . . . . . . .
H382 H 0.3654 0.5179 0.7056 0.0869 1.0000 Uiso . . . . . . .
H383 H 0.2242 0.3803 0.7118 0.0867 1.0000 Uiso . . . . . . .
H6 H -0.3697 -0.0556 0.3821 0.0500 1.0000 Uiso . . . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.3823(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
Mo1 . C2 . 1.857(2) yes
Mo1 . N4 . 2.258(2) yes
Mo1 . N11 . 2.263(2) yes
Mo1 . N18 . 2.3107(18) yes
Mo1 . C26 . 1.960(3) yes
Mo1 . C28 . 1.967(3) yes
C2 . Se3 . 1.786(2) yes
N4 . C5 . 1.348(3) yes
N4 . N10 . 1.377(3) yes
C5 . C6 . 1.485(4) yes
C5 . C7 . 1.392(4) yes
C6 . H61 . 0.933 no
C6 . H62 . 0.961 no
C6 . H63 . 0.941 no
C7 . C8 . 1.376(4) yes
C7 . H71 . 0.910 no
C8 . C9 . 1.496(4) yes
C8 . N10 . 1.357(3) yes
C9 . H91 . 0.962 no
C9 . H92 . 0.965 no
C9 . H93 . 0.936 no
N10 . B25 . 1.544(3) yes
N11 . C12 . 1.346(3) yes
N11 . N17 . 1.383(2) yes
C12 . C13 . 1.490(3) yes
C12 . C14 . 1.388(4) yes
C13 . H131 . 0.937 no
C13 . H132 . 0.953 no
C13 . H133 . 0.920 no
C14 . C15 . 1.373(3) yes
C14 . H141 . 0.916 no
C15 . C16 . 1.495(4) yes
C15 . N17 . 1.355(3) yes
C16 . H161 . 0.926 no
C16 . H162 . 0.940 no
C16 . H163 . 0.932 no
N17 . B25 . 1.546(3) yes
N18 . C19 . 1.341(3) yes
N18 . N24 . 1.372(3) yes
C19 . C20 . 1.487(4) yes
C19 . C21 . 1.388(3) yes
C20 . H201 . 0.943 no
C20 . H202 . 0.930 no
C20 . H203 . 0.932 no
C21 . C22 . 1.363(4) yes
C21 . H211 . 0.923 no
C22 . C23 . 1.497(4) yes
C22 . N24 . 1.355(3) yes
C23 . H231 . 0.918 no
C23 . H232 . 0.956 no
C23 . H233 . 0.916 no
N24 . B25 . 1.547(3) yes
B25 . H6 . 1.330 no
C26 . O27 . 1.194(3) yes
C28 . O29 . 1.163(3) yes
N30 . C31 . 1.516(3) yes
N30 . C33 . 1.521(3) yes
N30 . C35 . 1.515(3) yes
N30 . C37 . 1.517(3) yes
C31 . C32 . 1.512(5) yes
C31 . H311 . 0.961 no
C31 . H312 . 0.955 no
C32 . H321 . 0.941 no
C32 . H322 . 0.957 no
C32 . H323 . 0.961 no
C33 . C34 . 1.507(4) yes
C33 . H331 . 0.998 no
C33 . H332 . 0.973 no
C34 . H341 . 0.966 no
C34 . H342 . 0.963 no
C34 . H343 . 0.935 no
C35 . C36 . 1.506(4) yes
C35 . H351 . 0.982 no
C35 . H352 . 0.954 no
C36 . H361 . 0.942 no
C36 . H362 . 0.953 no
C36 . H363 . 0.970 no
C37 . C38 . 1.513(4) yes
C37 . H371 . 0.956 no
C37 . H372 . 0.976 no
C38 . H381 . 0.957 no
C38 . H382 . 0.955 no
C38 . H383 . 0.976 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
C2 . Mo1 . N4 . 101.90(9) yes
C2 . Mo1 . N11 . 102.39(9) yes
N4 . Mo1 . N11 . 82.61(7) yes
C2 . Mo1 . N18 . 177.23(9) yes
N4 . Mo1 . N18 . 79.51(7) yes
N11 . Mo1 . N18 . 80.12(7) yes
C2 . Mo1 . C26 . 79.95(10) yes
N4 . Mo1 . C26 . 96.33(9) yes
N11 . Mo1 . C26 . 177.57(8) yes
N18 . Mo1 . C26 . 97.54(8) yes
C2 . Mo1 . C28 . 82.68(10) yes
N4 . Mo1 . C28 . 175.21(8) yes
N11 . Mo1 . C28 . 95.10(9) yes
N18 . Mo1 . C28 . 95.98(8) yes
C26 . Mo1 . C28 . 85.79(10) yes
Mo1 . C2 . Se3 . 171.23(15) yes
Mo1 . N4 . C5 . 132.33(17) yes
Mo1 . N4 . N10 . 121.13(14) yes
C5 . N4 . N10 . 106.45(19) yes
N4 . C5 . C6 . 121.8(2) yes
N4 . C5 . C7 . 109.6(2) yes
C6 . C5 . C7 . 128.7(2) yes
C5 . C6 . H61 . 112.1 no
C5 . C6 . H62 . 112.4 no
H61 . C6 . H62 . 109.3 no
C5 . C6 . H63 . 113.2 no
H61 . C6 . H63 . 105.9 no
H62 . C6 . H63 . 103.5 no
C5 . C7 . C8 . 106.6(2) yes
C5 . C7 . H71 . 126.1 no
C8 . C7 . H71 . 127.3 no
C7 . C8 . C9 . 129.4(2) yes
C7 . C8 . N10 . 107.5(2) yes
C9 . C8 . N10 . 123.1(2) yes
C8 . C9 . H91 . 110.4 no
C8 . C9 . H92 . 110.7 no
H91 . C9 . H92 . 109.5 no
C8 . C9 . H93 . 107.3 no
H91 . C9 . H93 . 110.1 no
H92 . C9 . H93 . 108.9 no
N4 . N10 . C8 . 109.85(19) yes
N4 . N10 . B25 . 120.35(18) yes
C8 . N10 . B25 . 129.6(2) yes
Mo1 . N11 . C12 . 132.11(16) yes
Mo1 . N11 . N17 . 121.45(13) yes
C12 . N11 . N17 . 106.33(19) yes
N11 . C12 . C13 . 121.7(2) yes
N11 . C12 . C14 . 109.5(2) yes
C13 . C12 . C14 . 128.7(2) yes
C12 . C13 . H131 . 108.4 no
C12 . C13 . H132 . 109.5 no
H131 . C13 . H132 . 112.0 no
C12 . C13 . H133 . 108.5 no
H131 . C13 . H133 . 108.7 no
H132 . C13 . H133 . 109.7 no
C12 . C14 . C15 . 107.0(2) yes
C12 . C14 . H141 . 126.3 no
C15 . C14 . H141 . 126.7 no
C14 . C15 . C16 . 129.1(2) yes
C14 . C15 . N17 . 107.4(2) yes
C16 . C15 . N17 . 123.5(2) yes
C15 . C16 . H161 . 112.0 no
C15 . C16 . H162 . 110.8 no
H161 . C16 . H162 . 108.5 no
C15 . C16 . H163 . 113.9 no
H161 . C16 . H163 . 106.0 no
H162 . C16 . H163 . 105.3 no
N11 . N17 . C15 . 109.75(18) yes
N11 . N17 . B25 . 119.95(19) yes
C15 . N17 . B25 . 130.2(2) yes
Mo1 . N18 . C19 . 132.79(16) yes
Mo1 . N18 . N24 . 120.54(13) yes
C19 . N18 . N24 . 106.50(18) yes
N18 . C19 . C20 . 121.1(2) yes
N18 . C19 . C21 . 109.8(2) yes
C20 . C19 . C21 . 129.1(2) yes
C19 . C20 . H201 . 108.3 no
C19 . C20 . H202 . 111.3 no
H201 . C20 . H202 . 108.6 no
C19 . C20 . H203 . 111.6 no
H201 . C20 . H203 . 109.1 no
H202 . C20 . H203 . 108.1 no
C19 . C21 . C22 . 106.3(2) yes
C19 . C21 . H211 . 124.9 no
C22 . C21 . H211 . 128.8 no
C21 . C22 . C23 . 129.0(2) yes
C21 . C22 . N24 . 108.1(2) yes
C23 . C22 . N24 . 122.9(2) yes
C22 . C23 . H231 . 111.8 no
C22 . C23 . H232 . 109.2 no
H231 . C23 . H232 . 108.4 no
C22 . C23 . H233 . 109.4 no
H231 . C23 . H233 . 111.1 no
H232 . C23 . H233 . 106.8 no
N18 . N24 . C22 . 109.33(19) yes
N18 . N24 . B25 . 120.12(17) yes
C22 . N24 . B25 . 130.6(2) yes
N24 . B25 . N17 . 109.28(19) yes
N24 . B25 . N10 . 109.24(19) yes
N17 . B25 . N10 . 108.90(19) yes
N24 . B25 . H6 . 105.9 no
N17 . B25 . H6 . 115.6 no
N10 . B25 . H6 . 107.8 no
Mo1 . C26 . O27 . 173.7(2) yes
Mo1 . C28 . O29 . 176.5(2) yes
C31 . N30 . C33 . 110.6(2) yes
C31 . N30 . C35 . 111.5(2) yes
C33 . N30 . C35 . 106.04(19) yes
C31 . N30 . C37 . 106.9(2) yes
C33 . N30 . C37 . 110.84(19) yes
C35 . N30 . C37 . 111.1(2) yes
N30 . C31 . C32 . 114.9(2) yes
N30 . C31 . H311 . 108.1 no
C32 . C31 . H311 . 110.4 no
N30 . C31 . H312 . 104.6 no
C32 . C31 . H312 . 112.8 no
H311 . C31 . H312 . 105.4 no
C31 . C32 . H321 . 109.0 no
C31 . C32 . H322 . 110.3 no
H321 . C32 . H322 . 109.8 no
C31 . C32 . H323 . 110.6 no
H321 . C32 . H323 . 108.9 no
H322 . C32 . H323 . 108.3 no
N30 . C33 . C34 . 115.0(2) yes
N30 . C33 . H331 . 103.7 no
C34 . C33 . H331 . 110.6 no
N30 . C33 . H332 . 106.2 no
C34 . C33 . H332 . 109.3 no
H331 . C33 . H332 . 111.9 no
C33 . C34 . H341 . 110.9 no
C33 . C34 . H342 . 110.6 no
H341 . C34 . H342 . 108.2 no
C33 . C34 . H343 . 110.0 no
H341 . C34 . H343 . 108.5 no
H342 . C34 . H343 . 108.6 no
N30 . C35 . C36 . 114.6(2) yes
N30 . C35 . H351 . 107.4 no
C36 . C35 . H351 . 110.4 no
N30 . C35 . H352 . 105.5 no
C36 . C35 . H352 . 110.3 no
H351 . C35 . H352 . 108.3 no
C35 . C36 . H361 . 106.2 no
C35 . C36 . H362 . 106.9 no
H361 . C36 . H362 . 113.0 no
C35 . C36 . H363 . 109.4 no
H361 . C36 . H363 . 111.6 no
H362 . C36 . H363 . 109.5 no
N30 . C37 . C38 . 115.4(2) yes
N30 . C37 . H371 . 106.4 no
C38 . C37 . H371 . 112.3 no
N30 . C37 . H372 . 105.6 no
C38 . C37 . H372 . 106.3 no
H371 . C37 . H372 . 110.7 no
C37 . C38 . H381 . 111.8 no
C37 . C38 . H382 . 107.4 no
H381 . C38 . H382 . 106.4 no
C37 . C38 . H383 . 111.9 no
H381 . C38 . H383 . 109.5 no
H382 . C38 . H383 . 109.6 no
####################################################################### 
# 
# 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_cade42
_database_code_depnum_ccdc_archive 'CCDC 758111'
_audit_update_record             
;
2009-12-15 deposited with the CCDC.
2019-01-10 downloaded from the CCDC.
;
#TrackingRef 'cade042.cif'

_audit_creation_date             09-07-28
_audit_creation_method           CRYSTALS_ver_12.85

_oxford_structure_analysis_title '7271121 cmc18'
_chemical_name_systematic        ?
_chemical_melting_point          ?

_cell_length_a                   13.5618(3)
_cell_length_b                   15.3628(4)
_cell_length_c                   15.6564(4)
_cell_angle_alpha                83.7605(13)
_cell_angle_beta                 75.6795(15)
_cell_angle_gamma                78.2821(15)
_cell_volume                     3088.86(13)

_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'
B 0.0013 0.0007 2.0545 23.2185 1.3326 1.0210 1.0979 60.3498 0.7068 0.1403
-0.1932 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Mo -1.6832 0.6857 3.7025 0.2772 17.2356 1.0958 12.8876 11.0040 3.7429 61.6584
4.3875 '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'
Se -0.0929 2.2259 17.0006 2.4098 5.8196 0.2726 3.9731 15.2372 4.3543 43.8163
2.8409 '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'


_cell_formula_units_Z            2

# Given Formula = C59 H57 B1 Cl2 Mo1 N6 O2 P2 Ru1 Se1
# Dc = 1.40 Fooo = 1416.00 Mu = 12.19 M = 1301.77
# Found Formula = C61 H61 B1 Cl4 Mo1 N6 O2 P2 Ru1 Se1
# Dc = 1.51 FOOO = 1416.00 Mu = 13.09 M = 1400.73

_chemical_formula_sum            'C61 H61 B1 Cl4 Mo1 N6 O2 P2 Ru1 Se1'
_chemical_formula_moiety         'C61 H61 B1 Cl4 Mo1 N6 O2 P2 Ru1 Se1'
_chemical_compound_source        'Research School of Chemistry'
_chemical_formula_weight         1400.73


_cell_measurement_reflns_used    56820
_cell_measurement_theta_min      2.6
_cell_measurement_theta_max      25
_cell_measurement_temperature    200

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_size_min          0.03
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_max          0.41

_exptl_crystal_density_diffrn    1.506
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000):
_exptl_crystal_F_000             1416
_exptl_absorpt_coefficient_mu    1.309

# 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 9 0.013
1 0 -9 0.017
-6 -7 -1 0.135
1 -2 0 0.211
0 2 -1 0.040
-1 0 -1 0.140
5 5 -6 0.035


_exptl_absorpt_correction_type   integration
_exptl_absorpt_correction_T_min  0.744
_exptl_absorpt_correction_T_max  0.963
_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, 1997-2001).'
_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            51121
_reflns_number_total             10936
_diffrn_reflns_av_R_equivalents  0.076
# Number of reflections with Friedels Law is 10936
# Number of reflections without Friedels Law is 0
# Theoretical number of reflections is about 10971


_diffrn_reflns_theta_min         2.561
_diffrn_reflns_theta_max         25.073
_diffrn_measured_fraction_theta_max 0.997

_diffrn_reflns_theta_full        25.073
_diffrn_measured_fraction_theta_full 0.997


_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_reflns_limit_h_min              -15
_reflns_limit_h_max              16
_reflns_limit_k_min              -18
_reflns_limit_k_max              18
_reflns_limit_l_min              0
_reflns_limit_l_max              18

_oxford_diffrn_Wilson_B_factor   2.64
_oxford_diffrn_Wilson_scale      19.63

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

_refine_diff_density_min         -0.65
_refine_diff_density_max         0.66


# 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         10896
_refine_ls_number_restraints     0
_refine_ls_number_parameters     713
_oxford_refine_ls_R_factor_ref   0.0662
_refine_ls_wR_factor_ref         0.1285
_refine_ls_goodness_of_fit_ref   1.0025
_refine_ls_shift/su_max          0.000722


# The values computed from all data
_oxford_reflns_number_all        10896
_refine_ls_R_factor_all          0.0662
_refine_ls_wR_factor_all         0.1285

# The values computed with a 2 sigma cutoff - a la SHELX
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                8499
_refine_ls_R_factor_gt           0.0503
_refine_ls_wR_factor_gt          0.1228

# 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 + 8.06P]
,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 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
Mo1 Mo 0.63943(4) 0.30094(3) 0.72235(3) 0.0330 1.0000 Uani . . . . . . .
C2 C 0.5335(4) 0.2665(4) 0.8080(4) 0.0310 1.0000 Uani . . . . . . .
Se3 Se 0.43722(5) 0.21853(4) 0.89239(4) 0.0341 1.0000 Uani . . . . . . .
N4 N 0.7724(4) 0.2148(3) 0.7693(3) 0.0337 1.0000 Uani . . . . . . .
C5 C 0.7883(5) 0.1933(4) 0.8509(4) 0.0362 1.0000 Uani . . . . . . .
C6 C 0.7171(5) 0.2337(5) 0.9302(4) 0.0441 1.0000 Uani . . . . . . .
C7 C 0.8803(5) 0.1312(4) 0.8467(4) 0.0427 1.0000 Uani . . . . . . .
C8 C 0.9202(5) 0.1163(4) 0.7581(4) 0.0395 1.0000 Uani . . . . . . .
C9 C 1.0180(5) 0.0597(5) 0.7149(5) 0.0513 1.0000 Uani . . . . . . .
N10 N 0.8542(4) 0.1676(3) 0.7115(3) 0.0340 1.0000 Uani . . . . . . .
N11 N 0.7771(4) 0.3404(3) 0.6132(3) 0.0400 1.0000 Uani . . . . . . .
C12 C 0.7981(5) 0.4170(4) 0.5696(4) 0.0456 1.0000 Uani . . . . . . .
C13 C 0.7249(7) 0.5037(5) 0.5910(5) 0.0631 1.0000 Uani . . . . . . .
C14 C 0.8900(6) 0.4014(5) 0.5071(5) 0.0512 1.0000 Uani . . . . . . .
C15 C 0.9264(5) 0.3114(5) 0.5118(4) 0.0425 1.0000 Uani . . . . . . .
C16 C 1.0210(6) 0.2567(5) 0.4568(5) 0.0584 1.0000 Uani . . . . . . .
N17 N 0.6658(4) 0.1881(3) 0.6331(3) 0.0340 1.0000 Uani . . . . . . .
C18 C 0.6008(5) 0.1480(4) 0.6058(4) 0.0371 1.0000 Uani . . . . . . .
C19 C 0.4859(5) 0.1745(5) 0.6332(5) 0.0526 1.0000 Uani . . . . . . .
C20 C 0.6573(5) 0.0809(4) 0.5514(4) 0.0428 1.0000 Uani . . . . . . .
C21 C 0.7588(5) 0.0809(4) 0.5463(4) 0.0406 1.0000 Uani . . . . . . .
C22 C 0.8529(6) 0.0211(5) 0.4983(5) 0.0617 1.0000 Uani . . . . . . .
N23 N 0.7634(4) 0.1464(3) 0.5963(3) 0.0348 1.0000 Uani . . . . . . .
B24 B 0.8592(5) 0.1765(5) 0.6119(5) 0.0375 1.0000 Uani . . . . . . .
C25 C 0.5302(6) 0.3759(5) 0.6689(5) 0.0517 1.0000 Uani . . . . . . .
O26 O 0.4625(5) 0.4174(4) 0.6405(4) 0.0801 1.0000 Uani . . . . . . .
C27 C 0.6311(5) 0.3975(4) 0.7986(5) 0.0444 1.0000 Uani . . . . . . .
O28 O 0.6228(4) 0.4528(3) 0.8466(4) 0.0604 1.0000 Uani . . . . . . .
Ru29 Ru 0.27427(4) 0.33101(3) 0.95056(3) 0.0296 1.0000 Uani . . . . . . .
C30 C 0.3419(5) 0.4520(4) 0.9017(5) 0.0448 1.0000 Uani . . . . . . .
C31 C 0.2813(5) 0.4393(4) 0.8436(5) 0.0461 1.0000 Uani . . . . . . .
C32 C 0.1767(5) 0.4451(4) 0.8929(5) 0.0430 1.0000 Uani . . . . . . .
C33 C 0.1722(5) 0.4599(4) 0.9806(5) 0.0407 1.0000 Uani . . . . . . .
C34 C 0.2758(5) 0.4662(4) 0.9864(5) 0.0443 1.0000 Uani . . . . . . .
P35 P 0.18330(12) 0.23295(10) 0.91307(11) 0.0333 1.0000 Uani . . . . . . .
C36 C 0.1546(5) 0.2699(4) 0.8042(4) 0.0373 1.0000 Uani . . . . . . .
C37 C 0.2360(5) 0.2891(4) 0.7349(4) 0.0441 1.0000 Uani . . . . . . .
C38 C 0.2201(6) 0.3147(5) 0.6518(5) 0.0547 1.0000 Uani . . . . . . .
C39 C 0.1226(6) 0.3233(5) 0.6355(5) 0.0550 1.0000 Uani . . . . . . .
C40 C 0.0423(6) 0.3042(4) 0.7016(5) 0.0538 1.0000 Uani . . . . . . .
C41 C 0.0572(5) 0.2784(4) 0.7868(4) 0.0422 1.0000 Uani . . . . . . .
C42 C 0.2409(4) 0.1156(4) 0.8949(4) 0.0348 1.0000 Uani . . . . . . .
C43 C 0.2464(5) 0.0759(4) 0.8178(5) 0.0455 1.0000 Uani . . . . . . .
C44 C 0.2908(5) -0.0141(4) 0.8075(5) 0.0504 1.0000 Uani . . . . . . .
C45 C 0.3297(5) -0.0642(4) 0.8746(5) 0.0491 1.0000 Uani . . . . . . .
C46 C 0.3231(5) -0.0272(4) 0.9515(5) 0.0521 1.0000 Uani . . . . . . .
C47 C 0.2794(5) 0.0625(4) 0.9614(5) 0.0428 1.0000 Uani . . . . . . .
C48 C 0.0558(5) 0.2247(4) 0.9852(4) 0.0368 1.0000 Uani . . . . . . .
C49 C -0.0184(5) 0.3024(4) 1.0022(5) 0.0459 1.0000 Uani . . . . . . .
C50 C -0.1146(5) 0.3007(5) 1.0580(5) 0.0490 1.0000 Uani . . . . . . .
C51 C -0.1393(5) 0.2214(5) 1.0992(5) 0.0510 1.0000 Uani . . . . . . .
C52 C -0.0679(5) 0.1441(5) 1.0819(5) 0.0550 1.0000 Uani . . . . . . .
C53 C 0.0289(5) 0.1445(5) 1.0257(5) 0.0466 1.0000 Uani . . . . . . .
P54 P 0.28061(11) 0.28615(10) 1.09644(10) 0.0303 1.0000 Uani . . . . . . .
C55 C 0.1668(5) 0.3477(4) 1.1706(4) 0.0347 1.0000 Uani . . . . . . .
C56 C 0.0691(5) 0.3278(4) 1.1775(4) 0.0416 1.0000 Uani . . . . . . .
C57 C -0.0191(5) 0.3797(5) 1.2251(5) 0.0507 1.0000 Uani . . . . . . .
C58 C -0.0130(6) 0.4521(5) 1.2658(5) 0.0562 1.0000 Uani . . . . . . .
C59 C 0.0833(6) 0.4737(5) 1.2594(5) 0.0556 1.0000 Uani . . . . . . .
C60 C 0.1727(5) 0.4218(4) 1.2120(4) 0.0460 1.0000 Uani . . . . . . .
C61 C 0.2941(5) 0.1706(4) 1.1444(4) 0.0340 1.0000 Uani . . . . . . .
C62 C 0.2156(5) 0.1343(4) 1.2044(5) 0.0438 1.0000 Uani . . . . . . .
C63 C 0.2326(6) 0.0445(5) 1.2323(5) 0.0524 1.0000 Uani . . . . . . .
C64 C 0.3272(6) -0.0090(4) 1.2030(5) 0.0499 1.0000 Uani . . . . . . .
C65 C 0.4058(5) 0.0264(4) 1.1453(5) 0.0449 1.0000 Uani . . . . . . .
C66 C 0.3897(5) 0.1154(4) 1.1166(4) 0.0385 1.0000 Uani . . . . . . .
C67 C 0.3896(4) 0.3147(4) 1.1309(4) 0.0340 1.0000 Uani . . . . . . .
C68 C 0.4742(5) 0.3399(4) 1.0697(4) 0.0382 1.0000 Uani . . . . . . .
C69 C 0.5577(5) 0.3584(4) 1.0970(5) 0.0442 1.0000 Uani . . . . . . .
C70 C 0.5571(5) 0.3531(4) 1.1857(5) 0.0484 1.0000 Uani . . . . . . .
C71 C 0.4724(6) 0.3288(4) 1.2477(5) 0.0492 1.0000 Uani . . . . . . .
C72 C 0.3899(5) 0.3098(4) 1.2207(4) 0.0428 1.0000 Uani . . . . . . .
C76 C 0.4042(7) 0.1172(6) 0.3526(5) 0.0676 1.0000 Uani . . . . . . .
C74 C 0.7063(9) 0.2832(6) 0.4194(6) 0.0961 1.0000 Uani . . . . . . .
Cl75 Cl 0.7810(3) 0.2211(2) 0.3357(2) 0.1209 1.0000 Uani . . . . . . .
Cl76 Cl 0.6549(3) 0.3898(2) 0.3872(2) 0.1364 1.0000 Uani . . . . . . .
Cl77 Cl 0.5165(2) 0.1067(2) 0.38906(19) 0.1006 1.0000 Uani . . . . . . .
Cl78 Cl 0.3002(2) 0.1761(2) 0.4245(2) 0.1135 1.0000 Uani . . . . . . .
N15 N 0.8578(4) 0.2741(3) 0.5770(3) 0.0364 1.0000 Uani . . . . . . .
H61 H 0.7382 0.2059 0.9818 0.0667 1.0000 Uiso R . . . . . .
H62 H 0.7181 0.2959 0.9275 0.0671 1.0000 Uiso R . . . . . .
H63 H 0.6484 0.2257 0.9335 0.0670 1.0000 Uiso R . . . . . .
H71 H 0.9079 0.1045 0.8940 0.0536 1.0000 Uiso R . . . . . .
H91 H 1.0519 0.0903 0.6617 0.0763 1.0000 Uiso R . . . . . .
H92 H 1.0633 0.0467 0.7558 0.0761 1.0000 Uiso R . . . . . .
H93 H 1.0047 0.0037 0.7004 0.0762 1.0000 Uiso R . . . . . .
H131 H 0.7626 0.5520 0.5813 0.0881 1.0000 Uiso R . . . . . .
H132 H 0.6878 0.5004 0.6518 0.0880 1.0000 Uiso R . . . . . .
H133 H 0.6761 0.5153 0.5543 0.0881 1.0000 Uiso R . . . . . .
H141 H 0.9210 0.4440 0.4686 0.0611 1.0000 Uiso R . . . . . .
H161 H 1.0592 0.2190 0.4945 0.0840 1.0000 Uiso R . . . . . .
H162 H 1.0644 0.2946 0.4197 0.0838 1.0000 Uiso R . . . . . .
H163 H 0.9996 0.2208 0.4208 0.0838 1.0000 Uiso R . . . . . .
H191 H 0.4521 0.1371 0.6094 0.0780 1.0000 Uiso R . . . . . .
H192 H 0.4649 0.1696 0.6960 0.0780 1.0000 Uiso R . . . . . .
H193 H 0.4652 0.2353 0.6130 0.0781 1.0000 Uiso R . . . . . .
H201 H 0.6312 0.0440 0.5228 0.0531 1.0000 Uiso R . . . . . .
H221 H 0.8964 -0.0041 0.5382 0.0860 1.0000 Uiso R . . . . . .
H222 H 0.8321 -0.0259 0.4751 0.0860 1.0000 Uiso R . . . . . .
H223 H 0.8905 0.0545 0.4502 0.0860 1.0000 Uiso R . . . . . .
H301 H 0.4164 0.4531 0.8857 0.0529 1.0000 Uiso R . . . . . .
H311 H 0.3064 0.4312 0.7806 0.0528 1.0000 Uiso R . . . . . .
H321 H 0.1174 0.4430 0.8685 0.0540 1.0000 Uiso R . . . . . .
H331 H 0.1111 0.4694 1.0289 0.0449 1.0000 Uiso R . . . . . .
H341 H 0.2957 0.4793 1.0389 0.0549 1.0000 Uiso R . . . . . .
H371 H 0.3015 0.2851 0.7452 0.0539 1.0000 Uiso R . . . . . .
H381 H 0.2750 0.3263 0.6061 0.0649 1.0000 Uiso R . . . . . .
H391 H 0.1121 0.3416 0.5793 0.0690 1.0000 Uiso R . . . . . .
H401 H -0.0227 0.3091 0.6901 0.0719 1.0000 Uiso R . . . . . .
H411 H 0.0010 0.2667 0.8324 0.0511 1.0000 Uiso R . . . . . .
H431 H 0.2205 0.1095 0.7724 0.0542 1.0000 Uiso R . . . . . .
H441 H 0.2943 -0.0398 0.7554 0.0619 1.0000 Uiso R . . . . . .
H451 H 0.3610 -0.1239 0.8672 0.0599 1.0000 Uiso R . . . . . .
H461 H 0.3481 -0.0621 0.9976 0.0649 1.0000 Uiso R . . . . . .
H471 H 0.2759 0.0870 1.0140 0.0531 1.0000 Uiso R . . . . . .
H491 H -0.0027 0.3564 0.9744 0.0541 1.0000 Uiso R . . . . . .
H501 H -0.1626 0.3536 1.0684 0.0601 1.0000 Uiso R . . . . . .
H511 H -0.2040 0.2200 1.1382 0.0619 1.0000 Uiso R . . . . . .
H521 H -0.0839 0.0901 1.1084 0.0630 1.0000 Uiso R . . . . . .
H531 H 0.0759 0.0912 1.0150 0.0570 1.0000 Uiso R . . . . . .
H561 H 0.0635 0.2796 1.1496 0.0491 1.0000 Uiso R . . . . . .
H571 H -0.0829 0.3643 1.2293 0.0591 1.0000 Uiso R . . . . . .
H581 H -0.0725 0.4868 1.2971 0.0599 1.0000 Uiso R . . . . . .
H591 H 0.0882 0.5227 1.2872 0.0660 1.0000 Uiso R . . . . . .
H601 H 0.2368 0.4372 1.2079 0.0548 1.0000 Uiso R . . . . . .
H621 H 0.1518 0.1699 1.2258 0.0520 1.0000 Uiso R . . . . . .
H631 H 0.1800 0.0202 1.2719 0.0618 1.0000 Uiso R . . . . . .
H641 H 0.3383 -0.0690 1.2214 0.0649 1.0000 Uiso R . . . . . .
H651 H 0.4694 -0.0096 1.1259 0.0549 1.0000 Uiso R . . . . . .
H661 H 0.4428 0.1390 1.0792 0.0477 1.0000 Uiso R . . . . . .
H681 H 0.4746 0.3436 1.0094 0.0470 1.0000 Uiso R . . . . . .
H691 H 0.6135 0.3761 1.0552 0.0578 1.0000 Uiso R . . . . . .
H701 H 0.6133 0.3646 1.2041 0.0650 1.0000 Uiso R . . . . . .
H711 H 0.4713 0.3253 1.3077 0.0600 1.0000 Uiso R . . . . . .
H721 H 0.3337 0.2939 1.2625 0.0526 1.0000 Uiso R . . . . . .
H761 H 0.4138 0.1486 0.2949 0.0839 1.0000 Uiso R . . . . . .
H762 H 0.3909 0.0583 0.3486 0.0840 1.0000 Uiso R . . . . . .
H741 H 0.7482 0.2868 0.4607 0.1180 1.0000 Uiso R . . . . . .
H742 H 0.6495 0.2532 0.4488 0.1181 1.0000 Uiso R . . . . . .
H241 H 0.9281 0.1353 0.5803 0.0456 1.0000 Uiso R . . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.22608(14)

loop_
_oxford_twin_element_scale_factors
0.8155(11)
0.1845(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
Mo1 . C2 . 1.829(6) yes
Mo1 . N4 . 2.240(5) yes
Mo1 . N11 . 2.331(5) yes
Mo1 . N17 . 2.262(5) yes
Mo1 . C25 . 1.983(8) yes
Mo1 . C27 . 1.972(7) yes
C2 . Se3 . 1.822(6) yes
Se3 . Ru29 . 2.5484(7) yes
N4 . C5 . 1.343(7) yes
N4 . N10 . 1.377(7) yes
C5 . C6 . 1.480(9) yes
C5 . C7 . 1.400(9) yes
C6 . H61 . 0.951 no
C6 . H62 . 0.954 no
C6 . H63 . 0.952 no
C7 . C8 . 1.385(9) yes
C7 . H71 . 0.930 no
C8 . C9 . 1.479(9) yes
C8 . N10 . 1.366(8) yes
C9 . H91 . 0.969 no
C9 . H92 . 0.971 no
C9 . H93 . 0.975 no
N10 . B24 . 1.537(8) yes
N11 . C12 . 1.340(8) yes
N11 . N15 . 1.386(7) yes
C12 . C13 . 1.505(10) yes
C12 . C14 . 1.377(9) yes
C13 . H131 . 0.962 no
C13 . H132 . 0.961 no
C13 . H133 . 0.958 no
C14 . C15 . 1.371(10) yes
C14 . H141 . 0.933 no
C15 . C16 . 1.505(9) yes
C15 . N15 . 1.362(8) yes
C16 . H161 . 0.953 no
C16 . H162 . 0.959 no
C16 . H163 . 0.958 no
N17 . C18 . 1.342(8) yes
N17 . N23 . 1.362(7) yes
C18 . C19 . 1.492(9) yes
C18 . C20 . 1.387(9) yes
C19 . H191 . 0.958 no
C19 . H192 . 0.953 no
C19 . H193 . 0.962 no
C20 . C21 . 1.358(9) yes
C20 . H201 . 0.928 no
C21 . C22 . 1.496(9) yes
C21 . N23 . 1.360(8) yes
C22 . H221 . 0.961 no
C22 . H222 . 0.961 no
C22 . H223 . 0.961 no
N23 . B24 . 1.545(9) yes
B24 . N15 . 1.537(9) yes
B24 . H241 . 1.056 no
C25 . O26 . 1.162(8) yes
C27 . O28 . 1.165(8) yes
Ru29 . C30 . 2.217(6) yes
Ru29 . C31 . 2.227(6) yes
Ru29 . C32 . 2.223(6) yes
Ru29 . C33 . 2.197(6) yes
Ru29 . C34 . 2.214(6) yes
Ru29 . P35 . 2.3325(16) yes
Ru29 . P54 . 2.3303(16) yes
C30 . C31 . 1.418(10) yes
C30 . C34 . 1.415(10) yes
C30 . H301 . 0.983 no
C31 . C32 . 1.428(9) yes
C31 . H311 . 0.975 no
C32 . C33 . 1.401(9) yes
C32 . H321 . 0.978 no
C33 . C34 . 1.452(9) yes
C33 . H331 . 0.973 no
C34 . H341 . 0.979 no
P35 . C36 . 1.846(6) yes
P35 . C42 . 1.836(6) yes
P35 . C48 . 1.837(6) yes
C36 . C37 . 1.398(9) yes
C36 . C41 . 1.391(9) yes
C37 . C38 . 1.374(9) yes
C37 . H371 . 0.929 no
C38 . C39 . 1.384(10) yes
C38 . H381 . 0.928 no
C39 . C40 . 1.359(11) yes
C39 . H391 . 0.931 no
C40 . C41 . 1.401(9) yes
C40 . H401 . 0.929 no
C41 . H411 . 0.939 no
C42 . C43 . 1.390(9) yes
C42 . C47 . 1.390(9) yes
C43 . C44 . 1.399(9) yes
C43 . H431 . 0.930 no
C44 . C45 . 1.381(10) yes
C44 . H441 . 0.932 no
C45 . C46 . 1.362(10) yes
C45 . H451 . 0.935 no
C46 . C47 . 1.394(9) yes
C46 . H461 . 0.941 no
C47 . H471 . 0.929 no
C48 . C49 . 1.399(9) yes
C48 . C53 . 1.396(9) yes
C49 . C50 . 1.382(9) yes
C49 . H491 . 0.934 no
C50 . C51 . 1.379(10) yes
C50 . H501 . 0.935 no
C51 . C52 . 1.377(10) yes
C51 . H511 . 0.939 no
C52 . C53 . 1.389(9) yes
C52 . H521 . 0.928 no
C53 . H531 . 0.933 no
P54 . C55 . 1.839(6) yes
P54 . C61 . 1.843(6) yes
P54 . C67 . 1.838(6) yes
C55 . C56 . 1.396(9) yes
C55 . C60 . 1.395(9) yes
C56 . C57 . 1.386(9) yes
C56 . H561 . 0.924 no
C57 . C58 . 1.367(10) yes
C57 . H571 . 0.928 no
C58 . C59 . 1.389(11) yes
C58 . H581 . 0.928 no
C59 . C60 . 1.396(9) yes
C59 . H591 . 0.930 no
C60 . H601 . 0.931 no
C61 . C62 . 1.399(9) yes
C61 . C66 . 1.395(8) yes
C62 . C63 . 1.392(9) yes
C62 . H621 . 0.930 no
C63 . C64 . 1.377(10) yes
C63 . H631 . 0.933 no
C64 . C65 . 1.378(10) yes
C64 . H641 . 0.928 no
C65 . C66 . 1.384(8) yes
C65 . H651 . 0.924 no
C66 . H661 . 0.919 no
C67 . C68 . 1.392(8) yes
C67 . C72 . 1.401(9) yes
C68 . C69 . 1.394(9) yes
C68 . H681 . 0.939 no
C69 . C70 . 1.381(10) yes
C69 . H691 . 0.936 no
C70 . C71 . 1.395(10) yes
C70 . H701 . 0.931 no
C71 . C72 . 1.382(9) yes
C71 . H711 . 0.932 no
C72 . H721 . 0.930 no
C76 . Cl77 . 1.726(8) yes
C76 . Cl78 . 1.730(9) yes
C76 . H761 . 0.969 no
C76 . H762 . 0.969 no
C74 . Cl75 . 1.697(10) yes
C74 . Cl76 . 1.717(10) yes
C74 . H741 . 0.974 no
C74 . H742 . 0.969 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
C2 . Mo1 . N4 . 98.6(2) yes
C2 . Mo1 . N11 . 178.3(2) yes
N4 . Mo1 . N11 . 80.10(17) yes
C2 . Mo1 . N17 . 97.8(2) yes
N4 . Mo1 . N17 . 82.24(17) yes
N11 . Mo1 . N17 . 81.00(18) yes
C2 . Mo1 . C25 . 86.2(3) yes
N4 . Mo1 . C25 . 174.4(2) yes
N11 . Mo1 . C25 . 95.1(2) yes
N17 . Mo1 . C25 . 94.2(2) yes
C2 . Mo1 . C27 . 86.1(2) yes
N4 . Mo1 . C27 . 93.3(2) yes
N11 . Mo1 . C27 . 95.0(2) yes
N17 . Mo1 . C27 . 174.5(2) yes
C25 . Mo1 . C27 . 90.0(3) yes
Mo1 . C2 . Se3 . 173.0(3) yes
C2 . Se3 . Ru29 . 113.43(17) yes
Mo1 . N4 . C5 . 131.3(4) yes
Mo1 . N4 . N10 . 121.3(4) yes
C5 . N4 . N10 . 107.3(5) yes
N4 . C5 . C6 . 122.5(5) yes
N4 . C5 . C7 . 109.8(5) yes
C6 . C5 . C7 . 127.8(6) yes
C5 . C6 . H61 . 109.6 no
C5 . C6 . H62 . 109.9 no
H61 . C6 . H62 . 109.3 no
C5 . C6 . H63 . 110.0 no
H61 . C6 . H63 . 108.9 no
H62 . C6 . H63 . 109.1 no
C5 . C7 . C8 . 105.9(6) yes
C5 . C7 . H71 . 126.9 no
C8 . C7 . H71 . 127.2 no
C7 . C8 . C9 . 129.4(6) yes
C7 . C8 . N10 . 108.0(6) yes
C9 . C8 . N10 . 122.6(6) yes
C8 . C9 . H91 . 110.6 no
C8 . C9 . H92 . 108.5 no
H91 . C9 . H92 . 109.1 no
C8 . C9 . H93 . 110.3 no
H91 . C9 . H93 . 109.7 no
H92 . C9 . H93 . 108.6 no
N4 . N10 . C8 . 109.1(5) yes
N4 . N10 . B24 . 120.5(5) yes
C8 . N10 . B24 . 130.4(5) yes
Mo1 . N11 . C12 . 134.6(4) yes
Mo1 . N11 . N15 . 119.1(4) yes
C12 . N11 . N15 . 106.3(5) yes
N11 . C12 . C13 . 120.8(6) yes
N11 . C12 . C14 . 110.2(6) yes
C13 . C12 . C14 . 129.1(6) yes
C12 . C13 . H131 . 110.4 no
C12 . C13 . H132 . 109.6 no
H131 . C13 . H132 . 109.1 no
C12 . C13 . H133 . 110.1 no
H131 . C13 . H133 . 108.7 no
H132 . C13 . H133 . 108.8 no
C12 . C14 . C15 . 107.0(6) yes
C12 . C14 . H141 . 126.3 no
C15 . C14 . H141 . 126.8 no
C14 . C15 . C16 . 130.1(6) yes
C14 . C15 . N15 . 107.5(6) yes
C16 . C15 . N15 . 122.4(6) yes
C15 . C16 . H161 . 109.6 no
C15 . C16 . H162 . 110.5 no
H161 . C16 . H162 . 109.0 no
C15 . C16 . H163 . 109.0 no
H161 . C16 . H163 . 109.3 no
H162 . C16 . H163 . 109.4 no
Mo1 . N17 . C18 . 132.6(4) yes
Mo1 . N17 . N23 . 120.7(4) yes
C18 . N17 . N23 . 106.7(5) yes
N17 . C18 . C19 . 122.8(6) yes
N17 . C18 . C20 . 109.5(5) yes
C19 . C18 . C20 . 127.7(6) yes
C18 . C19 . H191 . 111.3 no
C18 . C19 . H192 . 109.1 no
H191 . C19 . H192 . 108.9 no
C18 . C19 . H193 . 109.8 no
H191 . C19 . H193 . 109.0 no
H192 . C19 . H193 . 108.7 no
C18 . C20 . C21 . 106.6(6) yes
C18 . C20 . H201 . 126.8 no
C21 . C20 . H201 . 126.5 no
C20 . C21 . C22 . 129.3(6) yes
C20 . C21 . N23 . 107.7(5) yes
C22 . C21 . N23 . 123.0(6) yes
C21 . C22 . H221 . 109.7 no
C21 . C22 . H222 . 109.3 no
H221 . C22 . H222 . 109.5 no
C21 . C22 . H223 . 109.6 no
H221 . C22 . H223 . 109.7 no
H222 . C22 . H223 . 108.9 no
N17 . N23 . C21 . 109.5(5) yes
N17 . N23 . B24 . 121.1(5) yes
C21 . N23 . B24 . 129.3(5) yes
N23 . B24 . N10 . 108.6(5) yes
N23 . B24 . N15 . 108.8(5) yes
N10 . B24 . N15 . 110.1(5) yes
N23 . B24 . H241 . 110.7 no
N10 . B24 . H241 . 107.8 no
N15 . B24 . H241 . 110.8 no
Mo1 . C25 . O26 . 176.5(6) yes
Mo1 . C27 . O28 . 176.9(6) yes
Se3 . Ru29 . C30 . 96.52(18) yes
Se3 . Ru29 . C31 . 102.34(18) yes
C30 . Ru29 . C31 . 37.2(3) yes
Se3 . Ru29 . C32 . 136.05(19) yes
C30 . Ru29 . C32 . 62.5(2) yes
C31 . Ru29 . C32 . 37.4(2) yes
Se3 . Ru29 . C33 . 159.67(17) yes
C30 . Ru29 . C33 . 63.2(2) yes
C31 . Ru29 . C33 . 62.5(2) yes
C32 . Ru29 . C33 . 37.0(2) yes
Se3 . Ru29 . C34 . 123.78(18) yes
C30 . Ru29 . C34 . 37.2(2) yes
C31 . Ru29 . C34 . 62.3(3) yes
C32 . Ru29 . C34 . 62.5(2) yes
C33 . Ru29 . C34 . 38.4(2) yes
Se3 . Ru29 . P35 . 86.29(4) yes
C30 . Ru29 . P35 . 142.83(19) yes
C31 . Ru29 . P35 . 105.92(19) yes
C32 . Ru29 . P35 . 90.09(17) yes
C33 . Ru29 . P35 . 110.23(18) yes
Se3 . Ru29 . P54 . 91.64(4) yes
C30 . Ru29 . P54 . 113.06(19) yes
C31 . Ru29 . P54 . 147.74(19) yes
C32 . Ru29 . P54 . 131.48(19) yes
C33 . Ru29 . P54 . 95.56(18) yes
C34 . Ru29 . P35 . 148.57(18) yes
C34 . Ru29 . P54 . 85.76(18) yes
P35 . Ru29 . P54 . 103.86(6) yes
Ru29 . C30 . C31 . 71.8(4) yes
Ru29 . C30 . C34 . 71.3(4) yes
C31 . C30 . C34 . 108.3(6) yes
Ru29 . C30 . H301 . 124.5 no
C31 . C30 . H301 . 126.1 no
C34 . C30 . H301 . 125.6 no
Ru29 . C31 . C30 . 71.0(4) yes
Ru29 . C31 . C32 . 71.1(3) yes
C30 . C31 . C32 . 108.0(6) yes
Ru29 . C31 . H311 . 125.8 no
C30 . C31 . H311 . 125.8 no
C32 . C31 . H311 . 126.2 no
Ru29 . C32 . C31 . 71.4(3) yes
Ru29 . C32 . C33 . 70.5(3) yes
C31 . C32 . C33 . 108.5(6) yes
Ru29 . C32 . H321 . 127.0 no
C31 . C32 . H321 . 125.6 no
C33 . C32 . H321 . 125.8 no
Ru29 . C33 . C32 . 72.6(3) yes
Ru29 . C33 . C34 . 71.4(3) yes
C32 . C33 . C34 . 107.7(6) yes
Ru29 . C33 . H331 . 125.2 no
C32 . C33 . H331 . 127.5 no
C34 . C33 . H331 . 124.7 no
Ru29 . C34 . C33 . 70.1(3) yes
Ru29 . C34 . C30 . 71.5(4) yes
C33 . C34 . C30 . 107.5(6) yes
Ru29 . C34 . H341 . 124.9 no
C33 . C34 . H341 . 126.1 no
C30 . C34 . H341 . 126.4 no
Ru29 . P35 . C36 . 109.3(2) yes
Ru29 . P35 . C42 . 121.96(19) yes
C36 . P35 . C42 . 100.1(3) yes
Ru29 . P35 . C48 . 117.1(2) yes
C36 . P35 . C48 . 103.6(3) yes
C42 . P35 . C48 . 102.1(3) yes
P35 . C36 . C37 . 117.9(5) yes
P35 . C36 . C41 . 123.9(5) yes
C37 . C36 . C41 . 118.2(6) yes
C36 . C37 . C38 . 120.6(6) yes
C36 . C37 . H371 . 119.7 no
C38 . C37 . H371 . 119.7 no
C37 . C38 . C39 . 120.6(7) yes
C37 . C38 . H381 . 119.7 no
C39 . C38 . H381 . 119.7 no
C38 . C39 . C40 . 120.0(7) yes
C38 . C39 . H391 . 120.1 no
C40 . C39 . H391 . 119.9 no
C39 . C40 . C41 . 120.2(7) yes
C39 . C40 . H401 . 119.6 no
C41 . C40 . H401 . 120.2 no
C40 . C41 . C36 . 120.5(7) yes
C40 . C41 . H411 . 119.6 no
C36 . C41 . H411 . 119.9 no
P35 . C42 . C43 . 123.1(5) yes
P35 . C42 . C47 . 119.3(5) yes
C43 . C42 . C47 . 117.6(6) yes
C42 . C43 . C44 . 120.8(6) yes
C42 . C43 . H431 . 119.6 no
C44 . C43 . H431 . 119.6 no
C43 . C44 . C45 . 119.9(7) yes
C43 . C44 . H441 . 119.9 no
C45 . C44 . H441 . 120.2 no
C44 . C45 . C46 . 120.4(6) yes
C44 . C45 . H451 . 119.9 no
C46 . C45 . H451 . 119.7 no
C45 . C46 . C47 . 119.7(7) yes
C45 . C46 . H461 . 120.0 no
C47 . C46 . H461 . 120.3 no
C46 . C47 . C42 . 121.7(6) yes
C46 . C47 . H471 . 118.8 no
C42 . C47 . H471 . 119.5 no
P35 . C48 . C49 . 119.0(5) yes
P35 . C48 . C53 . 123.4(5) yes
C49 . C48 . C53 . 117.6(6) yes
C48 . C49 . C50 . 121.6(6) yes
C48 . C49 . H491 . 119.0 no
C50 . C49 . H491 . 119.4 no
C49 . C50 . C51 . 120.2(6) yes
C49 . C50 . H501 . 119.8 no
C51 . C50 . H501 . 120.0 no
C50 . C51 . C52 . 118.9(7) yes
C50 . C51 . H511 . 120.6 no
C52 . C51 . H511 . 120.5 no
C51 . C52 . C53 . 121.6(7) yes
C51 . C52 . H521 . 119.9 no
C53 . C52 . H521 . 118.5 no
C48 . C53 . C52 . 120.0(7) yes
C48 . C53 . H531 . 120.1 no
C52 . C53 . H531 . 119.9 no
Ru29 . P54 . C55 . 109.10(19) yes
Ru29 . P54 . C61 . 125.9(2) yes
C55 . P54 . C61 . 105.0(3) yes
Ru29 . P54 . C67 . 114.4(2) yes
C55 . P54 . C67 . 103.1(3) yes
C61 . P54 . C67 . 96.6(3) yes
P54 . C55 . C56 . 119.7(5) yes
P54 . C55 . C60 . 121.8(5) yes
C56 . C55 . C60 . 118.0(6) yes
C55 . C56 . C57 . 120.7(6) yes
C55 . C56 . H561 . 119.2 no
C57 . C56 . H561 . 120.1 no
C56 . C57 . C58 . 121.1(7) yes
C56 . C57 . H571 . 118.8 no
C58 . C57 . H571 . 120.1 no
C57 . C58 . C59 . 119.3(7) yes
C57 . C58 . H581 . 120.5 no
C59 . C58 . H581 . 120.3 no
C58 . C59 . C60 . 120.2(7) yes
C58 . C59 . H591 . 119.9 no
C60 . C59 . H591 . 120.0 no
C59 . C60 . C55 . 120.7(7) yes
C59 . C60 . H601 . 119.4 no
C55 . C60 . H601 . 119.9 no
P54 . C61 . C62 . 125.1(5) yes
P54 . C61 . C66 . 116.7(5) yes
C62 . C61 . C66 . 118.3(5) yes
C61 . C62 . C63 . 120.1(6) yes
C61 . C62 . H621 . 120.3 no
C63 . C62 . H621 . 119.6 no
C62 . C63 . C64 . 120.5(6) yes
C62 . C63 . H631 . 120.1 no
C64 . C63 . H631 . 119.4 no
C63 . C64 . C65 . 119.9(6) yes
C63 . C64 . H641 . 120.4 no
C65 . C64 . H641 . 119.7 no
C64 . C65 . C66 . 120.2(6) yes
C64 . C65 . H651 . 119.8 no
C66 . C65 . H651 . 120.0 no
C61 . C66 . C65 . 121.0(6) yes
C61 . C66 . H661 . 119.1 no
C65 . C66 . H661 . 119.9 no
P54 . C67 . C68 . 121.8(5) yes
P54 . C67 . C72 . 120.0(5) yes
C68 . C67 . C72 . 118.2(6) yes
C67 . C68 . C69 . 120.9(6) yes
C67 . C68 . H681 . 118.9 no
C69 . C68 . H681 . 120.1 no
C68 . C69 . C70 . 120.3(6) yes
C68 . C69 . H691 . 119.9 no
C70 . C69 . H691 . 119.8 no
C69 . C70 . C71 . 119.4(6) yes
C69 . C70 . H701 . 120.5 no
C71 . C70 . H701 . 120.1 no
C70 . C71 . C72 . 120.4(7) yes
C70 . C71 . H711 . 119.9 no
C72 . C71 . H711 . 119.7 no
C67 . C72 . C71 . 120.8(6) yes
C67 . C72 . H721 . 119.5 no
C71 . C72 . H721 . 119.7 no
Cl77 . C76 . Cl78 . 110.9(5) yes
Cl77 . C76 . H761 . 108.3 no
Cl78 . C76 . H761 . 109.4 no
Cl77 . C76 . H762 . 109.0 no
Cl78 . C76 . H762 . 109.3 no
H761 . C76 . H762 . 110.0 no
Cl75 . C74 . Cl76 . 114.7(6) yes
Cl75 . C74 . H741 . 108.3 no
Cl76 . C74 . H741 . 108.2 no
Cl75 . C74 . H742 . 108.0 no
Cl76 . C74 . H742 . 108.1 no
H741 . C74 . H742 . 109.5 no
B24 . N15 . N11 . 120.4(5) yes
B24 . N15 . C15 . 130.4(5) yes
N11 . N15 . C15 . 109.1(5) yes
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
C62 . H621 . C56 . 132 0.93 2.57 3.272(10) yes
C74 . H741 . N15 . 172 0.97 2.59 3.557(10) 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_cade049
_database_code_depnum_ccdc_archive 'CCDC 758112'
_audit_update_record             
;
2009-12-15 deposited with the CCDC.
2019-01-10 downloaded from the CCDC.
;
#TrackingRef 'cade049.cif'

_audit_creation_date             09-09-02
_audit_creation_method           CRYSTALS_ver_12.85

_oxford_structure_analysis_title '9020948 cmc28'
_chemical_name_systematic        ?
_chemical_melting_point          ?

_cell_length_a                   9.5378(2)
_cell_length_b                   18.6556(2)
_cell_length_c                   10.5052(2)
_cell_angle_alpha                90
_cell_angle_beta                 115.5514(8)
_cell_angle_gamma                90
_cell_volume                     1686.41(5)

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P 1 21 1 '
_symmetry_space_group_name_Hall  ?
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,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'
B 0.0013 0.0007 2.0545 23.2185 1.3326 1.0210 1.0979 60.3498 0.7068 0.1403
-0.1932 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Mo -1.6832 0.6857 3.7025 0.2772 17.2356 1.0958 12.8876 11.0040 3.7429 61.6584
4.3875 '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'
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'
Se -0.0929 2.2259 17.0006 2.4098 5.8196 0.2726 3.9731 15.2372 4.3543 43.8163
2.8409 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            2

# Given Formula = C30 H40 B1 Mo1 N6 O4 Ru1 Se1
# Dc = 1.65 Fooo = 832.00 Mu = 19.42 M = 835.47
# Found Formula = C30 H37 B1 Mo1 N6 O4 Ru1 Se1
# Dc = 1.64 FOOO = 832.00 Mu = 19.42 M = 832.44

_chemical_formula_sum            'C30 H37 B1 Mo1 N6 O4 Ru1 Se1'
_chemical_formula_moiety         'C30 H37 B1 Mo1 N6 O4 Ru1 Se1'
_chemical_compound_source        ?
_chemical_formula_weight         832.44


_cell_measurement_reflns_used    28323
_cell_measurement_theta_min      2.6
_cell_measurement_theta_max      27
_cell_measurement_temperature    200

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_size_min          0.11
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_max          0.34

_exptl_crystal_density_diffrn    1.639
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000):
_exptl_crystal_F_000             832
_exptl_absorpt_coefficient_mu    1.942

# 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 0.100
-1 0 0 0.060
0 0 1 0.090
-2 0 3 0.073
4 0 -3 0.092
-3 -6 5 0.030
3 6 -5 0.100
0 3 1 0.104
8 5 -4 0.077
-7 -7 6 0.025
2 -5 -4 0.127


_exptl_absorpt_correction_type   integration
_exptl_absorpt_correction_T_min  0.691
_exptl_absorpt_correction_T_max  0.848
_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, 1997-2001).'
_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            39657
_reflns_number_total             7714
_diffrn_reflns_av_R_equivalents  0.047
# Number of reflections with Friedels Law is 3977
# Number of reflections without Friedels Law is 7714
# Theoretical number of reflections is about 3862


_diffrn_reflns_theta_min         2.607
_diffrn_reflns_theta_max         27.468
_diffrn_measured_fraction_theta_max 0.998

_diffrn_reflns_theta_full        27.468
_diffrn_measured_fraction_theta_full 0.998


_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_reflns_limit_h_min              -12
_reflns_limit_h_max              11
_reflns_limit_k_min              -24
_reflns_limit_k_max              24
_reflns_limit_l_min              0
_reflns_limit_l_max              13

_oxford_diffrn_Wilson_B_factor   2.35
_oxford_diffrn_Wilson_scale      18.43

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

_refine_diff_density_min         -1.97
_refine_diff_density_max         1.65


# 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         7692
_refine_ls_number_restraints     1
_refine_ls_number_parameters     398
_oxford_refine_ls_R_factor_ref   0.0322
_refine_ls_wR_factor_ref         0.0663
_refine_ls_goodness_of_fit_ref   0.8228
_refine_ls_shift/su_max          0.000901


# The values computed from all data
_oxford_reflns_number_all        7692
_refine_ls_R_factor_all          0.0322
_refine_ls_wR_factor_all         0.0663

# The values computed with a 2 sigma cutoff - a la SHELX
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                6643
_refine_ls_R_factor_gt           0.0248
_refine_ls_wR_factor_gt          0.0592

_refine_ls_abs_structure_Flack   0.003(8)
_refine_ls_abs_structure_details 'Flack (1983), 3737 Friedel-pairs'
# 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 ad


_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:
13.3 18.9 9.55 2.78
;

# 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
Mo1 Mo 0.50879(4) 0.70638(4) 0.71743(3) 0.0269 1.0000 Uani . . . . . . .
Ru1 Ru 0.28695(3) 0.85038(4) 0.99189(3) 0.0275 1.0000 Uani . . . . . . .
Se1 Se 0.54997(4) 0.83977(4) 0.98668(4) 0.0378 1.0000 Uani . . . . . . .
O1 O 0.7043(4) 0.82475(19) 0.6540(4) 0.0560 1.0000 Uani . . . . . . .
O2 O 0.8230(4) 0.64639(19) 0.9471(4) 0.0505 1.0000 Uani . . . . . . .
O3 O 0.1138(5) 0.7492(2) 0.7478(4) 0.0624 1.0000 Uani . . . . . . .
O4 O 0.2118(6) 0.9810(2) 0.8059(5) 0.0784 1.0000 Uani . . . . . . .
N1 N 0.2818(4) 0.73448(17) 0.5372(3) 0.0312 1.0000 Uani . . . . . . .
N2 N 0.1795(4) 0.68119(17) 0.4634(3) 0.0331 1.0000 Uani . . . . . . .
N3 N 0.3702(4) 0.61755(17) 0.7500(3) 0.0295 1.0000 Uani . . . . . . .
N4 N 0.2599(4) 0.58149(17) 0.6386(4) 0.0321 1.0000 Uani . . . . . . .
N5 N 0.5142(4) 0.62626(18) 0.5532(4) 0.0327 1.0000 Uani . . . . . . .
N6 N 0.3784(4) 0.59175(18) 0.4665(4) 0.0335 1.0000 Uani . . . . . . .
C1 C 0.5182(4) 0.7714(2) 0.8526(4) 0.0259 1.0000 Uani . . . . . . .
C2 C 0.6315(5) 0.7809(2) 0.6734(4) 0.0372 1.0000 Uani . . . . . . .
C3 C 0.7066(5) 0.6684(2) 0.8628(4) 0.0345 1.0000 Uani . . . . . . .
C4 C 0.1862(5) 0.7878(3) 0.8350(4) 0.0391 1.0000 Uani . . . . . . .
C5 C 0.2429(6) 0.9313(3) 0.8745(5) 0.0469 1.0000 Uani . . . . . . .
C6 C 0.3832(5) 0.8079(2) 1.2173(4) 0.0322 1.0000 Uani . . . . . . .
C7 C 0.3700(5) 0.8842(2) 1.2173(4) 0.0361 1.0000 Uani . . . . . . .
C8 C 0.2082(5) 0.9011(2) 1.1414(5) 0.0363 1.0000 Uani . . . . . . .
C9 C 0.1247(4) 0.8360(2) 1.0898(4) 0.0331 1.0000 Uani . . . . . . .
C10 C 0.2359(5) 0.7787(2) 1.1396(4) 0.0311 1.0000 Uani . . . . . . .
C11 C 0.2088(5) 0.7970(2) 0.4921(4) 0.0352 1.0000 Uani . . . . . . .
C12 C 0.0553(5) 0.7837(2) 0.3916(4) 0.0389 1.0000 Uani . . . . . . .
C13 C 0.0411(4) 0.7109(3) 0.3761(4) 0.0350 1.0000 Uani . . . . . . .
C14 C 0.3727(5) 0.5882(2) 0.8685(4) 0.0354 1.0000 Uani . . . . . . .
C15 C 0.2625(5) 0.5334(2) 0.8318(5) 0.0408 1.0000 Uani . . . . . . .
C16 C 0.1936(5) 0.5303(2) 0.6868(5) 0.0377 1.0000 Uani . . . . . . .
C17 C 0.6237(6) 0.6048(2) 0.5137(5) 0.0365 1.0000 Uani . . . . . . .
C18 C 0.5604(6) 0.5567(2) 0.4022(5) 0.0432 1.0000 Uani . . . . . . .
C19 C 0.4067(6) 0.5490(2) 0.3733(4) 0.0406 1.0000 Uani . . . . . . .
C61 C 0.5310(6) 0.7659(3) 1.2960(5) 0.0504 1.0000 Uani . . . . . . .
C71 C 0.4976(7) 0.9362(3) 1.3000(6) 0.0625 1.0000 Uani . . . . . . .
C81 C 0.1388(8) 0.9749(3) 1.1275(7) 0.0652 1.0000 Uani . . . . . . .
C91 C -0.0482(5) 0.8276(3) 1.0133(5) 0.0525 1.0000 Uani . . . . . . .
C101 C 0.1964(6) 0.6996(2) 1.1215(5) 0.0451 1.0000 Uani . . . . . . .
C111 C 0.2863(6) 0.8668(2) 0.5480(5) 0.0488 1.0000 Uani . . . . . . .
C131 C -0.0970(5) 0.6681(3) 0.2811(5) 0.0444 1.0000 Uani . . . . . . .
C141 C 0.4836(6) 0.6126(3) 1.0121(5) 0.0443 1.0000 Uani . . . . . . .
C161 C 0.0732(6) 0.4795(3) 0.5907(6) 0.0537 1.0000 Uani . . . . . . .
C171 C 0.7872(6) 0.6325(3) 0.5848(5) 0.0464 1.0000 Uani . . . . . . .
C191 C 0.2842(7) 0.5046(3) 0.2640(5) 0.0582 1.0000 Uani . . . . . . .
B1 B 0.2297(6) 0.6015(2) 0.4866(5) 0.0358 1.0000 Uani . . . . . . .
H11 H 0.1355 0.5684 0.4138 0.0353 1.0000 Uiso R . . . . . .
H121 H -0.0209 0.8167 0.3449 0.0457 1.0000 Uiso R . . . . . .
H151 H 0.2409 0.5043 0.8928 0.0506 1.0000 Uiso R . . . . . .
H181 H 0.6126 0.5336 0.3574 0.0549 1.0000 Uiso R . . . . . .
H611 H 0.5261 0.7197 1.2520 0.0724 1.0000 Uiso R . . . . . .
H612 H 0.5448 0.7592 1.3905 0.0725 1.0000 Uiso R . . . . . .
H613 H 0.6157 0.7913 1.2962 0.0725 1.0000 Uiso R . . . . . .
H711 H 0.4645 0.9836 1.2682 0.0968 1.0000 Uiso R . . . . . .
H712 H 0.5230 0.9335 1.3987 0.0969 1.0000 Uiso R . . . . . .
H713 H 0.5883 0.9257 1.2870 0.0974 1.0000 Uiso R . . . . . .
H811 H 0.0486 0.9783 1.0394 0.1089 1.0000 Uiso R . . . . . .
H812 H 0.1102 0.9825 1.2024 0.1085 1.0000 Uiso R . . . . . .
H813 H 0.2130 1.0100 1.1316 0.1092 1.0000 Uiso R . . . . . .
H911 H -0.0728 0.7877 0.9495 0.0791 1.0000 Uiso R . . . . . .
H912 H -0.0947 0.8223 1.0767 0.0792 1.0000 Uiso R . . . . . .
H913 H -0.0885 0.8697 0.9588 0.0791 1.0000 Uiso R . . . . . .
H1011 H 0.1130 0.6905 1.0306 0.0713 1.0000 Uiso R . . . . . .
H1012 H 0.1682 0.6849 1.1942 0.0717 1.0000 Uiso R . . . . . .
H1013 H 0.2859 0.6740 1.1295 0.0715 1.0000 Uiso R . . . . . .
H1111 H 0.3428 0.8646 0.6473 0.0678 1.0000 Uiso R . . . . . .
H1112 H 0.2096 0.9041 0.5234 0.0673 1.0000 Uiso R . . . . . .
H1113 H 0.3588 0.8774 0.5097 0.0677 1.0000 Uiso R . . . . . .
H1311 H -0.0746 0.6405 0.2152 0.0639 1.0000 Uiso R . . . . . .
H1312 H -0.1296 0.6355 0.3334 0.0641 1.0000 Uiso R . . . . . .
H1313 H -0.1819 0.6994 0.2282 0.0638 1.0000 Uiso R . . . . . .
H1411 H 0.4856 0.6643 1.0192 0.0683 1.0000 Uiso R . . . . . .
H1412 H 0.5848 0.5969 1.0282 0.0682 1.0000 Uiso R . . . . . .
H1413 H 0.4550 0.5922 1.0810 0.0676 1.0000 Uiso R . . . . . .
H1611 H -0.0064 0.5050 0.5152 0.0772 1.0000 Uiso R . . . . . .
H1612 H 0.1210 0.4460 0.5506 0.0767 1.0000 Uiso R . . . . . .
H1613 H 0.0273 0.4536 0.6418 0.0778 1.0000 Uiso R . . . . . .
H1711 H 0.8217 0.6373 0.6839 0.0756 1.0000 Uiso R . . . . . .
H1712 H 0.8555 0.6011 0.5657 0.0752 1.0000 Uiso R . . . . . .
H1713 H 0.7920 0.6785 0.5481 0.0752 1.0000 Uiso R . . . . . .
H1911 H 0.2435 0.4715 0.3081 0.0826 1.0000 Uiso R . . . . . .
H1912 H 0.3316 0.4804 0.2118 0.0827 1.0000 Uiso R . . . . . .
H1913 H 0.2023 0.5340 0.2011 0.0835 1.0000 Uiso R . . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.27338(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
Mo1 . N1 . 2.239(3) yes
Mo1 . N3 . 2.236(3) yes
Mo1 . N5 . 2.300(3) yes
Mo1 . C1 . 1.841(4) yes
Mo1 . C2 . 1.996(4) yes
Mo1 . C3 . 1.977(4) yes
Ru1 . Se1 . 2.5404(4) yes
Ru1 . C4 . 1.907(4) yes
Ru1 . C5 . 1.879(5) yes
Ru1 . C6 . 2.281(4) yes
Ru1 . C7 . 2.239(4) yes
Ru1 . C8 . 2.224(4) yes
Ru1 . C9 . 2.213(3) yes
Ru1 . C10 . 2.254(4) yes
Se1 . C1 . 1.825(4) yes
O1 . C2 . 1.146(5) yes
O2 . C3 . 1.156(5) yes
O3 . C4 . 1.135(5) yes
O4 . C5 . 1.132(6) yes
N1 . N2 . 1.374(4) yes
N1 . C11 . 1.336(5) yes
N2 . C13 . 1.359(5) yes
N2 . B1 . 1.548(5) yes
N3 . N4 . 1.366(4) yes
N3 . C14 . 1.351(5) yes
N4 . C16 . 1.358(5) yes
N4 . B1 . 1.542(6) yes
N5 . N6 . 1.380(5) yes
N5 . C17 . 1.340(5) yes
N6 . C19 . 1.376(5) yes
N6 . B1 . 1.532(7) yes
C6 . C7 . 1.429(6) yes
C6 . C10 . 1.395(6) yes
C6 . C61 . 1.509(6) yes
C7 . C8 . 1.434(6) yes
C7 . C71 . 1.505(6) yes
C8 . C9 . 1.424(6) yes
C8 . C81 . 1.507(6) yes
C9 . C10 . 1.436(5) yes
C9 . C91 . 1.499(6) yes
C10 . C101 . 1.514(6) yes
C11 . C12 . 1.409(6) yes
C11 . C111 . 1.487(6) yes
C12 . C13 . 1.368(6) yes
C12 . H121 . 0.917 no
C13 . C131 . 1.494(6) yes
C14 . C15 . 1.396(6) yes
C14 . C141 . 1.492(6) yes
C15 . C16 . 1.375(6) yes
C15 . H151 . 0.929 no
C16 . C161 . 1.495(6) yes
C17 . C18 . 1.391(6) yes
C17 . C171 . 1.501(7) yes
C18 . C19 . 1.370(7) yes
C18 . H181 . 0.926 no
C19 . C191 . 1.488(7) yes
C61 . H611 . 0.969 no
C61 . H612 . 0.952 no
C61 . H613 . 0.936 no
C71 . H711 . 0.950 no
C71 . H712 . 0.959 no
C71 . H713 . 0.952 no
C81 . H811 . 0.956 no
C81 . H812 . 0.948 no
C81 . H813 . 0.951 no
C91 . H911 . 0.960 no
C91 . H912 . 0.952 no
C91 . H913 . 0.950 no
C101 . H1011 . 0.959 no
C101 . H1012 . 0.953 no
C101 . H1013 . 0.950 no
C111 . H1111 . 0.947 no
C111 . H1112 . 0.961 no
C111 . H1113 . 0.958 no
C131 . H1311 . 0.958 no
C131 . H1312 . 0.957 no
C131 . H1313 . 0.958 no
C141 . H1411 . 0.967 no
C141 . H1412 . 0.951 no
C141 . H1413 . 0.956 no
C161 . H1611 . 0.955 no
C161 . H1612 . 0.969 no
C161 . H1613 . 0.957 no
C171 . H1711 . 0.952 no
C171 . H1712 . 0.960 no
C171 . H1713 . 0.949 no
C191 . H1911 . 0.950 no
C191 . H1912 . 0.960 no
C191 . H1913 . 0.951 no
B1 . H11 . 1.087 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
N1 . Mo1 . N3 . 83.27(12) yes
N1 . Mo1 . N5 . 81.04(12) yes
N3 . Mo1 . N5 . 80.74(12) yes
N1 . Mo1 . C1 . 101.86(14) yes
N3 . Mo1 . C1 . 101.89(14) yes
N5 . Mo1 . C1 . 176.24(15) yes
N1 . Mo1 . C2 . 95.20(15) yes
N3 . Mo1 . C2 . 174.91(14) yes
N5 . Mo1 . C2 . 94.23(14) yes
C1 . Mo1 . C2 . 83.17(16) yes
N1 . Mo1 . C3 . 171.84(14) yes
N3 . Mo1 . C3 . 92.66(14) yes
N5 . Mo1 . C3 . 91.34(14) yes
C1 . Mo1 . C3 . 85.87(16) yes
C2 . Mo1 . C3 . 88.24(17) yes
Se1 . Ru1 . C4 . 93.89(14) yes
Se1 . Ru1 . C5 . 89.53(16) yes
C4 . Ru1 . C5 . 92.2(2) yes
Se1 . Ru1 . C6 . 92.08(10) yes
C4 . Ru1 . C6 . 120.77(18) yes
C5 . Ru1 . C6 . 146.76(19) yes
Se1 . Ru1 . C7 . 98.19(12) yes
C4 . Ru1 . C7 . 154.54(17) yes
C5 . Ru1 . C7 . 110.16(19) yes
C6 . Ru1 . C7 . 36.83(14) yes
Se1 . Ru1 . C8 . 133.32(12) yes
C4 . Ru1 . C8 . 132.31(18) yes
C5 . Ru1 . C8 . 94.22(19) yes
C6 . Ru1 . C8 . 61.43(15) yes
C7 . Ru1 . C8 . 37.48(17) yes
Se1 . Ru1 . C9 . 153.57(10) yes
C4 . Ru1 . C9 . 97.75(17) yes
C5 . Ru1 . C9 . 113.52(19) yes
C6 . Ru1 . C9 . 61.60(14) yes
C7 . Ru1 . C9 . 62.74(15) yes
Se1 . Ru1 . C10 . 118.48(10) yes
C4 . Ru1 . C10 . 93.09(16) yes
C5 . Ru1 . C10 . 151.01(19) yes
C6 . Ru1 . C10 . 35.82(14) yes
C7 . Ru1 . C10 . 61.45(15) yes
C8 . Ru1 . C9 . 37.45(15) yes
C8 . Ru1 . C10 . 61.78(15) yes
C9 . Ru1 . C10 . 37.49(14) yes
Ru1 . Se1 . C1 . 103.54(12) yes
Mo1 . N1 . N2 . 120.0(2) yes
Mo1 . N1 . C11 . 132.1(3) yes
N2 . N1 . C11 . 107.3(3) yes
N1 . N2 . C13 . 109.4(3) yes
N1 . N2 . B1 . 120.6(3) yes
C13 . N2 . B1 . 129.9(4) yes
Mo1 . N3 . N4 . 121.4(2) yes
Mo1 . N3 . C14 . 131.6(3) yes
N4 . N3 . C14 . 106.9(3) yes
N3 . N4 . C16 . 109.7(3) yes
N3 . N4 . B1 . 119.9(3) yes
C16 . N4 . B1 . 130.4(4) yes
Mo1 . N5 . N6 . 118.7(2) yes
Mo1 . N5 . C17 . 134.3(3) yes
N6 . N5 . C17 . 106.9(3) yes
N5 . N6 . C19 . 108.9(4) yes
N5 . N6 . B1 . 121.0(3) yes
C19 . N6 . B1 . 130.1(4) yes
Se1 . C1 . Mo1 . 172.9(2) yes
Mo1 . C2 . O1 . 177.0(4) yes
Mo1 . C3 . O2 . 179.4(4) yes
Ru1 . C4 . O3 . 171.9(4) yes
Ru1 . C5 . O4 . 177.0(5) yes
Ru1 . C6 . C7 . 70.0(3) yes
Ru1 . C6 . C10 . 71.0(2) yes
C7 . C6 . C10 . 108.8(4) yes
Ru1 . C6 . C61 . 127.7(3) yes
C7 . C6 . C61 . 125.3(4) yes
C10 . C6 . C61 . 125.8(4) yes
Ru1 . C7 . C6 . 73.2(3) yes
Ru1 . C7 . C8 . 70.7(2) yes
C6 . C7 . C8 . 107.0(4) yes
Ru1 . C7 . C71 . 128.4(3) yes
C6 . C7 . C71 . 126.4(5) yes
C8 . C7 . C71 . 126.0(5) yes
Ru1 . C8 . C7 . 71.8(2) yes
Ru1 . C8 . C9 . 70.8(2) yes
C7 . C8 . C9 . 108.4(4) yes
Ru1 . C8 . C81 . 126.0(3) yes
C7 . C8 . C81 . 125.3(4) yes
C9 . C8 . C81 . 126.3(4) yes
Ru1 . C9 . C8 . 71.7(2) yes
Ru1 . C9 . C10 . 72.8(2) yes
C8 . C9 . C10 . 107.0(3) yes
Ru1 . C9 . C91 . 126.3(3) yes
C8 . C9 . C91 . 126.7(4) yes
C10 . C9 . C91 . 125.9(4) yes
Ru1 . C10 . C9 . 69.7(2) yes
Ru1 . C10 . C6 . 73.1(2) yes
C9 . C10 . C6 . 108.8(3) yes
Ru1 . C10 . C101 . 127.4(3) yes
C9 . C10 . C101 . 125.1(4) yes
C6 . C10 . C101 . 125.9(4) yes
N1 . C11 . C12 . 109.0(4) yes
N1 . C11 . C111 . 122.0(4) yes
C12 . C11 . C111 . 129.0(4) yes
C11 . C12 . C13 . 106.4(4) yes
C11 . C12 . H121 . 127.6 no
C13 . C12 . H121 . 126.0 no
C12 . C13 . N2 . 107.9(4) yes
C12 . C13 . C131 . 128.6(4) yes
N2 . C13 . C131 . 123.6(4) yes
N3 . C14 . C15 . 109.3(4) yes
N3 . C14 . C141 . 122.1(4) yes
C15 . C14 . C141 . 128.6(4) yes
C14 . C15 . C16 . 106.3(4) yes
C14 . C15 . H151 . 127.0 no
C16 . C15 . H151 . 126.7 no
C15 . C16 . N4 . 107.8(4) yes
C15 . C16 . C161 . 129.4(4) yes
N4 . C16 . C161 . 122.7(4) yes
N5 . C17 . C18 . 109.9(4) yes
N5 . C17 . C171 . 121.7(4) yes
C18 . C17 . C171 . 128.5(4) yes
C17 . C18 . C19 . 106.8(4) yes
C17 . C18 . H181 . 126.5 no
C19 . C18 . H181 . 126.7 no
N6 . C19 . C18 . 107.5(4) yes
N6 . C19 . C191 . 122.9(5) yes
C18 . C19 . C191 . 129.6(4) yes
C6 . C61 . H611 . 111.0 no
C6 . C61 . H612 . 108.4 no
H611 . C61 . H612 . 109.7 no
C6 . C61 . H613 . 109.8 no
H611 . C61 . H613 . 108.4 no
H612 . C61 . H613 . 109.5 no
C7 . C71 . H711 . 109.5 no
C7 . C71 . H712 . 110.8 no
H711 . C71 . H712 . 108.6 no
C7 . C71 . H713 . 110.1 no
H711 . C71 . H713 . 109.0 no
H712 . C71 . H713 . 108.9 no
C8 . C81 . H811 . 109.2 no
C8 . C81 . H812 . 109.2 no
H811 . C81 . H812 . 109.5 no
C8 . C81 . H813 . 109.7 no
H811 . C81 . H813 . 109.8 no
H812 . C81 . H813 . 109.4 no
C9 . C91 . H911 . 109.7 no
C9 . C91 . H912 . 111.9 no
H911 . C91 . H912 . 111.1 no
C9 . C91 . H913 . 107.6 no
H911 . C91 . H913 . 107.9 no
H912 . C91 . H913 . 108.5 no
C10 . C101 . H1011 . 110.7 no
C10 . C101 . H1012 . 108.8 no
H1011 . C101 . H1012 . 110.3 no
C10 . C101 . H1013 . 108.2 no
H1011 . C101 . H1013 . 109.0 no
H1012 . C101 . H1013 . 109.7 no
C11 . C111 . H1111 . 110.3 no
C11 . C111 . H1112 . 109.7 no
H1111 . C111 . H1112 . 109.4 no
C11 . C111 . H1113 . 110.0 no
H1111 . C111 . H1113 . 107.5 no
H1112 . C111 . H1113 . 109.9 no
C13 . C131 . H1311 . 111.3 no
C13 . C131 . H1312 . 111.5 no
H1311 . C131 . H1312 . 107.6 no
C13 . C131 . H1313 . 110.0 no
H1311 . C131 . H1313 . 107.8 no
H1312 . C131 . H1313 . 108.5 no
C14 . C141 . H1411 . 111.4 no
C14 . C141 . H1412 . 107.9 no
H1411 . C141 . H1412 . 108.1 no
C14 . C141 . H1413 . 109.6 no
H1411 . C141 . H1413 . 109.9 no
H1412 . C141 . H1413 . 109.9 no
C16 . C161 . H1611 . 110.4 no
C16 . C161 . H1612 . 109.5 no
H1611 . C161 . H1612 . 108.3 no
C16 . C161 . H1613 . 110.2 no
H1611 . C161 . H1613 . 109.0 no
H1612 . C161 . H1613 . 109.5 no
C17 . C171 . H1711 . 111.8 no
C17 . C171 . H1712 . 109.8 no
H1711 . C171 . H1712 . 109.9 no
C17 . C171 . H1713 . 109.3 no
H1711 . C171 . H1713 . 107.7 no
H1712 . C171 . H1713 . 108.2 no
C19 . C191 . H1911 . 109.6 no
C19 . C191 . H1912 . 107.2 no
H1911 . C191 . H1912 . 111.5 no
C19 . C191 . H1913 . 110.5 no
H1911 . C191 . H1913 . 109.2 no
H1912 . C191 . H1913 . 108.9 no
N2 . B1 . N4 . 107.6(3) yes
N2 . B1 . N6 . 109.6(3) yes
N4 . B1 . N6 . 110.1(4) yes
N2 . B1 . H11 . 109.2 no
N4 . B1 . H11 . 108.6 no
N6 . B1 . H11 . 111.7 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
C131 . H1311 . O2 1_454 132 0.96 2.55 3.278(7) 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_1
_database_code_depnum_ccdc_archive 'CCDC 758126'
_audit_update_record             
;
2009-12-15 deposited with the CCDC.
2019-01-10 downloaded from the CCDC.
;

_cell_length_a                   15.5960(2)
_cell_length_b                   17.0224(3)
_cell_length_c                   23.1922(3)
_cell_angle_alpha                90
_cell_angle_beta                 101.019(1)
_cell_angle_gamma                90
_cell_volume                     6043.58(15)

_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'
B 0.0013 0.0007 2.0545 23.2185 1.3326 1.0210 1.0979 60.3498 0.7068 0.1403
-0.1932 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Mo -1.6832 0.6857 3.7025 0.2772 17.2356 1.0958 12.8876 11.0040 3.7429 61.6584
4.3875 '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'
Se -0.0929 2.2259 17.0006 2.4098 5.8196 0.2726 3.9731 15.2372 4.3543 43.8163
2.8409 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            4

# Given Formula = C56 H53 B1 Mo1 N6 O4 P2 Ru1 Se0.25
# Dc = 1.28 Fooo = 2472.00 Mu = 7.06 M = 1163.58
# Found Formula = C56 H53 B1 Mo1 N6 O4 P2 Ru1 Se1
# Dc = 1.34 FOOO = 2472.00 Mu = 11.58 M = 1222.80

_chemical_formula_sum            'C56 H53 B1 Mo1 N6 O4 P2 Ru1 Se1'
_chemical_formula_moiety         'C56 H53 B1 Mo1 N6 O4 P2 Ru1 Se1'
_chemical_compound_source        ?
_chemical_formula_weight         1222.80


_cell_measurement_reflns_used    74531
_cell_measurement_theta_min      2.6
_cell_measurement_theta_max      27
_cell_measurement_temperature    200

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_size_min          0.03
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_max          0.23

_exptl_crystal_density_diffrn    1.344
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000):
_exptl_crystal_F_000             2472
_exptl_absorpt_coefficient_mu    1.158

# 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 0.010
-1 0 0 0.020
0 1 0 0.040
0 -1 0 0.030
0 0 1 0.100
0 0 -1 0.120


_exptl_absorpt_correction_type   integration
_exptl_absorpt_correction_T_min  0.837
_exptl_absorpt_correction_T_max  0.966
_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, 1997-2001).'
_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            104319
_reflns_number_total             11060
_diffrn_reflns_av_R_equivalents  0.123
# Number of reflections with Friedels Law is 13861
# Number of reflections without Friedels Law is 0
# Theoretical number of reflections is about 13888


_diffrn_reflns_theta_min         2.555
_diffrn_reflns_theta_max         25.03
_diffrn_measured_fraction_theta_max 0.998

_diffrn_reflns_theta_full        25.03
_diffrn_measured_fraction_theta_full 0.998


_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_reflns_limit_h_min              -20
_reflns_limit_h_max              19
_reflns_limit_k_min              0
_reflns_limit_k_max              22
_reflns_limit_l_min              0
_reflns_limit_l_max              30

_oxford_diffrn_Wilson_B_factor   2.01
_oxford_diffrn_Wilson_scale      191.38

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

_refine_diff_density_min         -1.45
_refine_diff_density_max         1.53


# 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         13858
_refine_ls_number_restraints     0
_refine_ls_number_parameters     652
_oxford_refine_ls_R_factor_ref   0.1092
_refine_ls_wR_factor_ref         0.2081
_refine_ls_goodness_of_fit_ref   1.0178
_refine_ls_shift/su_max          0.004374


# The values computed from all data
_oxford_reflns_number_all        13858
_refine_ls_R_factor_all          0.1092
_refine_ls_wR_factor_all         0.2081

# The values computed with a 2 sigma cutoff - a la SHELX
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                5758
_refine_ls_R_factor_gt           0.0364
_refine_ls_wR_factor_gt          0.1175

# 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:
18.1 27.9 14.9 4.38
;
# 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 0.182 -0.121 0.250 266 65 ' '
2 -0.182 0.121 0.750 266 65 ' '
3 -0.182 0.379 0.250 266 65 ' '
4 0.182 0.621 0.750 266 64 ' '

_platon_squeeze_details          
;

;

# 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
Mo1 Mo 0.87600(4) 0.80334(4) 0.55253(2) 0.0294 1.0000 Uani . . . . . . .
Ru1 Ru 0.57726(3) 0.70110(3) 0.40175(2) 0.0261 1.0000 Uani . . . . . . .
Se1 Se 0.65509(4) 0.81218(4) 0.46898(3) 0.0317 1.0000 Uani . . . . . . .
B270 B 1.0884(5) 0.7988(5) 0.5459(4) 0.0372 1.0000 Uani . . . . . . .
N1 N 0.9644(4) 0.7020(3) 0.5408(2) 0.0312 1.0000 Uani . . . . . . .
N2 N 0.9977(4) 0.8398(4) 0.6206(3) 0.0412 1.0000 Uani . . . . . . .
N3 N 0.9515(4) 0.8676(3) 0.4938(3) 0.0298 1.0000 Uani . . . . . . .
N4 N 1.0512(4) 0.7147(3) 0.5401(3) 0.0348 1.0000 Uani . . . . . . .
N5 N 1.0787(4) 0.8308(4) 0.6061(3) 0.0381 1.0000 Uani . . . . . . .
N6 N 1.0378(4) 0.8496(3) 0.4960(3) 0.0348 1.0000 Uani . . . . . . .
O262 O 0.4722(5) 0.5887(4) 0.3161(3) 0.0614 1.0000 Uani . . . . . . .
O266 O 0.7879(5) 0.7151(4) 0.6437(3) 0.0645 1.0000 Uani . . . . . . .
O271 O 0.7763(5) 0.9505(4) 0.5849(3) 0.0591 1.0000 Uani . . . . . . .
O272 O 0.6756(4) 0.5631(3) 0.4709(3) 0.0527 1.0000 Uani . . . . . . .
P1 P 0.46597(11) 0.70617(10) 0.45840(7) 0.0269 1.0000 Uani . . . . . . .
P2 P 0.67030(12) 0.72930(10) 0.33536(8) 0.0295 1.0000 Uani . . . . . . .
C1 C 0.7692(4) 0.7919(4) 0.5033(3) 0.0303 1.0000 Uani . . . . . . .
C2 C 0.8153(5) 0.8981(5) 0.5727(4) 0.0424 1.0000 Uani . . . . . . .
C3 C 0.8221(5) 0.7462(5) 0.6103(4) 0.0429 1.0000 Uani . . . . . . .
C4 C 0.9533(5) 0.6235(4) 0.5412(3) 0.0380 1.0000 Uani . . . . . . .
C5 C 0.8662(6) 0.5878(5) 0.5411(5) 0.0607 1.0000 Uani . . . . . . .
C6 C 1.0315(5) 0.5869(5) 0.5402(4) 0.0435 1.0000 Uani . . . . . . .
C7 C 1.0920(5) 0.6443(5) 0.5399(4) 0.0414 1.0000 Uani . . . . . . .
C8 C 1.1884(5) 0.6374(6) 0.5388(4) 0.0516 1.0000 Uani . . . . . . .
C9 C 1.0114(6) 0.8640(5) 0.6764(4) 0.0499 1.0000 Uani . . . . . . .
C10 C 0.9374(8) 0.8786(8) 0.7083(4) 0.0766 1.0000 Uani . . . . . . .
C11 C 1.1009(7) 0.8700(6) 0.6979(4) 0.0608 1.0000 Uani . . . . . . .
C12 C 1.1426(6) 0.8488(5) 0.6537(4) 0.0511 1.0000 Uani . . . . . . .
C13 C 1.2368(7) 0.8413(7) 0.6535(5) 0.0733 1.0000 Uani . . . . . . .
C14 C 0.9287(5) 0.9192(4) 0.4498(3) 0.0354 1.0000 Uani . . . . . . .
C15 C 0.8401(5) 0.9552(5) 0.4346(4) 0.0441 1.0000 Uani . . . . . . .
C16 C 1.0005(5) 0.9324(4) 0.4228(4) 0.0363 1.0000 Uani . . . . . . .
C17 C 1.0671(5) 0.8878(4) 0.4527(4) 0.0384 1.0000 Uani . . . . . . .
C18 C 1.1587(6) 0.8757(6) 0.4416(4) 0.0511 1.0000 Uani . . . . . . .
C19 C 0.6435(5) 0.6157(4) 0.4477(3) 0.0347 1.0000 Uani . . . . . . .
C20 C 0.5120(5) 0.6314(5) 0.3489(3) 0.0382 1.0000 Uani . . . . . . .
C111 C 0.4314(4) 0.8052(4) 0.4745(3) 0.0345 1.0000 Uani . . . . . . .
C112 C 0.4366(6) 0.8677(5) 0.4365(5) 0.0550 1.0000 Uani . . . . . . .
C113 C 0.4116(7) 0.9421(5) 0.4490(6) 0.0679 1.0000 Uani . . . . . . .
C114 C 0.3816(6) 0.9567(5) 0.4998(5) 0.0581 1.0000 Uani . . . . . . .
C115 C 0.3765(7) 0.8976(6) 0.5375(5) 0.0611 1.0000 Uani . . . . . . .
C116 C 0.3995(6) 0.8202(5) 0.5250(4) 0.0474 1.0000 Uani . . . . . . .
C121 C 0.4873(4) 0.6595(4) 0.5311(3) 0.0288 1.0000 Uani . . . . . . .
C122 C 0.5691(5) 0.6703(5) 0.5669(3) 0.0380 1.0000 Uani . . . . . . .
C123 C 0.5859(6) 0.6414(5) 0.6237(3) 0.0447 1.0000 Uani . . . . . . .
C124 C 0.5229(6) 0.5999(5) 0.6450(4) 0.0494 1.0000 Uani . . . . . . .
C125 C 0.4427(6) 0.5883(6) 0.6105(4) 0.0493 1.0000 Uani . . . . . . .
C126 C 0.4247(5) 0.6182(5) 0.5529(3) 0.0417 1.0000 Uani . . . . . . .
C131 C 0.3641(5) 0.6599(5) 0.4222(3) 0.0340 1.0000 Uani . . . . . . .
C132 C 0.2924(5) 0.7025(5) 0.3967(3) 0.0422 1.0000 Uani . . . . . . .
C133 C 0.2163(6) 0.6652(6) 0.3682(4) 0.0511 1.0000 Uani . . . . . . .
C134 C 0.2129(6) 0.5846(6) 0.3655(4) 0.0506 1.0000 Uani . . . . . . .
C135 C 0.2843(5) 0.5398(5) 0.3888(3) 0.0392 1.0000 Uani . . . . . . .
C136 C 0.3599(5) 0.5775(5) 0.4169(3) 0.0392 1.0000 Uani . . . . . . .
C211 C 0.7811(5) 0.6908(5) 0.3566(3) 0.0377 1.0000 Uani . . . . . . .
C212 C 0.7922(6) 0.6104(5) 0.3547(4) 0.0457 1.0000 Uani . . . . . . .
C213 C 0.8761(6) 0.5780(6) 0.3698(4) 0.0577 1.0000 Uani . . . . . . .
C214 C 0.9464(6) 0.6251(6) 0.3875(4) 0.0569 1.0000 Uani . . . . . . .
C215 C 0.9360(6) 0.7045(6) 0.3914(4) 0.0548 1.0000 Uani . . . . . . .
C216 C 0.8538(5) 0.7380(5) 0.3754(3) 0.0416 1.0000 Uani . . . . . . .
C221 C 0.6841(5) 0.8322(4) 0.3143(3) 0.0342 1.0000 Uani . . . . . . .
C222 C 0.7426(6) 0.8494(5) 0.2775(3) 0.0396 1.0000 Uani . . . . . . .
C223 C 0.7481(6) 0.9236(5) 0.2548(4) 0.0475 1.0000 Uani . . . . . . .
C224 C 0.6934(6) 0.9819(5) 0.2676(4) 0.0518 1.0000 Uani . . . . . . .
C225 C 0.6340(6) 0.9669(5) 0.3036(3) 0.0448 1.0000 Uani . . . . . . .
C226 C 0.6299(5) 0.8915(4) 0.3267(3) 0.0391 1.0000 Uani . . . . . . .
C231 C 0.6320(5) 0.6897(4) 0.2605(3) 0.0327 1.0000 Uani . . . . . . .
C232 C 0.6832(6) 0.6517(6) 0.2293(4) 0.0561 1.0000 Uani . . . . . . .
C233 C 0.6501(7) 0.6264(7) 0.1720(4) 0.0647 1.0000 Uani . . . . . . .
C234 C 0.5658(7) 0.6424(6) 0.1466(4) 0.0552 1.0000 Uani . . . . . . .
C235 C 0.5131(6) 0.6816(6) 0.1776(4) 0.0535 1.0000 Uani . . . . . . .
C236 C 0.5452(6) 0.7061(5) 0.2339(3) 0.0433 1.0000 Uani . . . . . . .
H1 H 1.1515 0.7977 0.5430 0.0454 1.0000 Uiso R . . . . . .
H2 H 0.517(6) 0.770(5) 0.362(4) 0.0500 1.0000 Uiso . . . . . . .
H51 H 0.8216 0.6171 0.5164 0.0950 1.0000 Uiso R . . . . . .
H52 H 0.8553 0.5906 0.5809 0.0950 1.0000 Uiso R . . . . . .
H53 H 0.8642 0.5346 0.5288 0.0949 1.0000 Uiso R . . . . . .
H61 H 1.0409 0.5333 0.5388 0.0480 1.0000 Uiso R . . . . . .
H81 H 1.2026 0.6711 0.5089 0.0740 1.0000 Uiso R . . . . . .
H82 H 1.2220 0.6519 0.5764 0.0740 1.0000 Uiso R . . . . . .
H83 H 1.2018 0.5843 0.5303 0.0740 1.0000 Uiso R . . . . . .
H101 H 0.8838 0.8590 0.6854 0.1301 1.0000 Uiso R . . . . . .
H102 H 0.9315 0.9349 0.7154 0.1302 1.0000 Uiso R . . . . . .
H103 H 0.9491 0.8512 0.7456 0.1301 1.0000 Uiso R . . . . . .
H111 H 1.1281 0.8853 0.7358 0.0752 1.0000 Uiso R . . . . . .
H131 H 1.2437 0.8397 0.6127 0.1051 1.0000 Uiso R . . . . . .
H132 H 1.2686 0.8854 0.6725 0.1052 1.0000 Uiso R . . . . . .
H133 H 1.2590 0.7926 0.6726 0.1052 1.0000 Uiso R . . . . . .
H151 H 0.7981 0.9150 0.4387 0.0620 1.0000 Uiso R . . . . . .
H152 H 0.8352 0.9979 0.4602 0.0620 1.0000 Uiso R . . . . . .
H153 H 0.8296 0.9720 0.3948 0.0620 1.0000 Uiso R . . . . . .
H161 H 1.0019 0.9635 0.3905 0.0431 1.0000 Uiso R . . . . . .
H181 H 1.1701 0.8208 0.4410 0.0760 1.0000 Uiso R . . . . . .
H182 H 1.1998 0.8999 0.4725 0.0760 1.0000 Uiso R . . . . . .
H183 H 1.1635 0.8983 0.4044 0.0759 1.0000 Uiso R . . . . . .
H1121 H 0.4574 0.8591 0.4014 0.0659 1.0000 Uiso R . . . . . .
H1131 H 0.4143 0.9826 0.4232 0.0821 1.0000 Uiso R . . . . . .
H1141 H 0.3664 1.0074 0.5092 0.0620 1.0000 Uiso R . . . . . .
H1151 H 0.3550 0.9075 0.5712 0.0640 1.0000 Uiso R . . . . . .
H1161 H 0.3935 0.7791 0.5503 0.0551 1.0000 Uiso R . . . . . .
H1221 H 0.6128 0.6960 0.5527 0.0419 1.0000 Uiso R . . . . . .
H1231 H 0.6405 0.6490 0.6473 0.0490 1.0000 Uiso R . . . . . .
H1241 H 0.5351 0.5801 0.6829 0.0560 1.0000 Uiso R . . . . . .
H1251 H 0.3999 0.5621 0.6254 0.0550 1.0000 Uiso R . . . . . .
H1261 H 0.3701 0.6105 0.5296 0.0510 1.0000 Uiso R . . . . . .
H1321 H 0.2944 0.7576 0.3983 0.0470 1.0000 Uiso R . . . . . .
H1331 H 0.1674 0.6954 0.3517 0.0561 1.0000 Uiso R . . . . . .
H1341 H 0.1622 0.5592 0.3472 0.0571 1.0000 Uiso R . . . . . .
H1351 H 0.2815 0.4839 0.3863 0.0451 1.0000 Uiso R . . . . . .
H1361 H 0.4091 0.5475 0.4327 0.0471 1.0000 Uiso R . . . . . .
H2121 H 0.7439 0.5773 0.3439 0.0561 1.0000 Uiso R . . . . . .
H2131 H 0.8839 0.5230 0.3683 0.0712 1.0000 Uiso R . . . . . .
H2141 H 1.0024 0.6042 0.3976 0.0691 1.0000 Uiso R . . . . . .
H2151 H 0.9839 0.7375 0.4040 0.0601 1.0000 Uiso R . . . . . .
H2161 H 0.8466 0.7933 0.3780 0.0490 1.0000 Uiso R . . . . . .
H2221 H 0.7787 0.8106 0.2684 0.0480 1.0000 Uiso R . . . . . .
H2231 H 0.7881 0.9337 0.2308 0.0542 1.0000 Uiso R . . . . . .
H2241 H 0.6956 1.0298 0.2513 0.0550 1.0000 Uiso R . . . . . .
H2251 H 0.5977 1.0056 0.3121 0.0491 1.0000 Uiso R . . . . . .
H2261 H 0.5906 0.8809 0.3513 0.0450 1.0000 Uiso R . . . . . .
H2321 H 0.7409 0.6415 0.2460 0.0661 1.0000 Uiso R . . . . . .
H2331 H 0.6853 0.5997 0.1507 0.0822 1.0000 Uiso R . . . . . .
H2341 H 0.5432 0.6252 0.1086 0.0651 1.0000 Uiso R . . . . . .
H2351 H 0.4556 0.6941 0.1601 0.0590 1.0000 Uiso R . . . . . .
H2361 H 0.5096 0.7346 0.2549 0.0511 1.0000 Uiso R . . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.07342(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
Mo1 . N1 . 2.256(6) yes
Mo1 . N2 . 2.309(7) yes
Mo1 . N3 . 2.247(5) yes
Mo1 . C1 . 1.840(7) yes
Mo1 . C2 . 1.972(8) yes
Mo1 . C3 . 1.970(8) yes
Ru1 . Se1 . 2.5992(9) yes
Ru1 . P1 . 2.3701(17) yes
Ru1 . P2 . 2.3583(18) yes
Ru1 . C19 . 1.974(7) yes
Ru1 . C20 . 1.863(8) yes
Ru1 . H2 . 1.67(9) yes
Se1 . C1 . 1.838(7) yes
B270 . N4 . 1.541(10) yes
B270 . N5 . 1.531(11) yes
B270 . N6 . 1.537(10) yes
B270 . H1 . 1.000 no
N1 . N4 . 1.374(8) yes
N1 . C4 . 1.348(9) yes
N2 . N5 . 1.377(9) yes
N2 . C9 . 1.337(10) yes
N3 . N6 . 1.371(8) yes
N3 . C14 . 1.343(9) yes
N4 . C7 . 1.357(9) yes
N5 . C12 . 1.373(10) yes
N6 . C17 . 1.349(9) yes
O262 . C20 . 1.146(9) yes
O266 . C3 . 1.151(10) yes
O271 . C2 . 1.144(10) yes
O272 . C19 . 1.113(9) yes
P1 . C111 . 1.831(8) yes
P1 . C121 . 1.837(7) yes
P1 . C131 . 1.827(7) yes
P2 . C211 . 1.826(8) yes
P2 . C221 . 1.843(7) yes
P2 . C231 . 1.852(7) yes
C4 . C5 . 1.488(11) yes
C4 . C6 . 1.374(11) yes
C5 . H51 . 0.953 no
C5 . H52 . 0.969 no
C5 . H53 . 0.948 no
C6 . C7 . 1.360(11) yes
C6 . H61 . 0.925 no
C7 . C8 . 1.513(11) yes
C8 . H81 . 0.957 no
C8 . H82 . 0.961 no
C8 . H83 . 0.957 no
C9 . C10 . 1.505(14) yes
C9 . C11 . 1.395(13) yes
C10 . H101 . 0.960 no
C10 . H102 . 0.978 no
C10 . H103 . 0.970 no
C11 . C12 . 1.363(14) yes
C11 . H111 . 0.936 no
C12 . C13 . 1.475(14) yes
C13 . H131 . 0.974 no
C13 . H132 . 0.959 no
C13 . H133 . 0.973 no
C14 . C15 . 1.490(11) yes
C14 . C16 . 1.402(10) yes
C15 . H151 . 0.965 no
C15 . H152 . 0.951 no
C15 . H153 . 0.951 no
C16 . C17 . 1.364(11) yes
C16 . H161 . 0.920 no
C17 . C18 . 1.514(11) yes
C18 . H181 . 0.952 no
C18 . H182 . 0.958 no
C18 . H183 . 0.961 no
C111 . C112 . 1.394(11) yes
C111 . C116 . 1.379(12) yes
C112 . C113 . 1.372(12) yes
C112 . H1121 . 0.943 no
C113 . C114 . 1.371(16) yes
C113 . H1131 . 0.920 no
C114 . C115 . 1.346(15) yes
C114 . H1141 . 0.931 no
C115 . C116 . 1.410(12) yes
C115 . H1151 . 0.924 no
C116 . H1161 . 0.931 no
C121 . C122 . 1.395(10) yes
C121 . C126 . 1.375(10) yes
C122 . C123 . 1.383(11) yes
C122 . H1221 . 0.922 no
C123 . C124 . 1.376(13) yes
C123 . H1231 . 0.929 no
C124 . C125 . 1.365(13) yes
C124 . H1241 . 0.927 no
C125 . C126 . 1.406(11) yes
C125 . H1251 . 0.923 no
C126 . H1261 . 0.927 no
C131 . C132 . 1.369(10) yes
C131 . C136 . 1.408(11) yes
C132 . C133 . 1.396(11) yes
C132 . H1321 . 0.940 no
C133 . C134 . 1.374(13) yes
C133 . H1331 . 0.937 no
C134 . C135 . 1.373(12) yes
C134 . H1341 . 0.930 no
C135 . C136 . 1.391(10) yes
C135 . H1351 . 0.953 no
C136 . H1361 . 0.936 no
C211 . C212 . 1.381(11) yes
C211 . C216 . 1.390(11) yes
C212 . C213 . 1.401(12) yes
C212 . H2121 . 0.936 no
C213 . C214 . 1.357(14) yes
C213 . H2131 . 0.945 no
C214 . C215 . 1.367(14) yes
C214 . H2141 . 0.931 no
C215 . C216 . 1.386(12) yes
C215 . H2151 . 0.936 no
C216 . H2161 . 0.952 no
C221 . C222 . 1.395(10) yes
C221 . C226 . 1.381(11) yes
C222 . C223 . 1.377(11) yes
C222 . H2221 . 0.919 no
C223 . C224 . 1.377(13) yes
C223 . H2231 . 0.928 no
C224 . C225 . 1.384(13) yes
C224 . H2241 . 0.903 no
C225 . C226 . 1.397(11) yes
C225 . H2251 . 0.914 no
C226 . H2261 . 0.931 no
C231 . C232 . 1.343(11) yes
C231 . C236 . 1.404(11) yes
C232 . C233 . 1.398(13) yes
C232 . H2321 . 0.925 no
C233 . C234 . 1.363(14) yes
C233 . H2331 . 0.925 no
C234 . C235 . 1.366(13) yes
C234 . H2341 . 0.930 no
C235 . C236 . 1.371(11) yes
C235 . H2351 . 0.934 no
C236 . H2361 . 0.940 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
N1 . Mo1 . N2 . 81.2(2) yes
N1 . Mo1 . N3 . 84.0(2) yes
N2 . Mo1 . N3 . 80.0(2) yes
N1 . Mo1 . C1 . 110.2(3) yes
N2 . Mo1 . C1 . 168.6(3) yes
N3 . Mo1 . C1 . 101.1(3) yes
N1 . Mo1 . C2 . 170.4(3) yes
N2 . Mo1 . C2 . 89.3(3) yes
N3 . Mo1 . C2 . 94.4(3) yes
C1 . Mo1 . C2 . 79.4(3) yes
N1 . Mo1 . C3 . 93.1(3) yes
N2 . Mo1 . C3 . 94.0(3) yes
N3 . Mo1 . C3 . 173.7(3) yes
C1 . Mo1 . C3 . 85.2(3) yes
C2 . Mo1 . C3 . 87.5(3) yes
Se1 . Ru1 . P1 . 87.05(5) yes
Se1 . Ru1 . P2 . 88.19(5) yes
P1 . Ru1 . P2 . 164.09(6) yes
Se1 . Ru1 . C19 . 94.3(2) yes
P1 . Ru1 . C19 . 95.2(2) yes
P2 . Ru1 . C19 . 100.3(2) yes
Se1 . Ru1 . C20 . 172.7(2) yes
P1 . Ru1 . C20 . 91.3(2) yes
P2 . Ru1 . C20 . 91.5(2) yes
C19 . Ru1 . C20 . 92.9(3) yes
Se1 . Ru1 . H2 . 88(3) yes
P1 . Ru1 . H2 . 84(3) yes
P2 . Ru1 . H2 . 81(3) yes
C19 . Ru1 . H2 . 177(3) yes
C20 . Ru1 . H2 . 85(3) yes
Ru1 . Se1 . C1 . 115.2(2) yes
N4 . B270 . N5 . 108.1(6) yes
N4 . B270 . N6 . 109.0(6) yes
N5 . B270 . N6 . 111.1(7) yes
N4 . B270 . H1 . 109.6 no
N5 . B270 . H1 . 109.8 no
N6 . B270 . H1 . 109.3 no
Mo1 . N1 . N4 . 120.5(4) yes
Mo1 . N1 . C4 . 132.4(5) yes
N4 . N1 . C4 . 106.5(6) yes
Mo1 . N2 . N5 . 118.4(5) yes
Mo1 . N2 . C9 . 134.7(6) yes
N5 . N2 . C9 . 106.7(7) yes
Mo1 . N3 . N6 . 119.5(4) yes
Mo1 . N3 . C14 . 133.3(5) yes
N6 . N3 . C14 . 106.9(6) yes
B270 . N4 . N1 . 120.0(6) yes
B270 . N4 . C7 . 130.7(6) yes
N1 . N4 . C7 . 109.0(6) yes
B270 . N5 . N2 . 121.1(6) yes
B270 . N5 . C12 . 129.0(7) yes
N2 . N5 . C12 . 109.7(7) yes
B270 . N6 . N3 . 120.8(6) yes
B270 . N6 . C17 . 129.4(6) yes
N3 . N6 . C17 . 109.6(6) yes
Ru1 . P1 . C111 . 115.0(2) yes
Ru1 . P1 . C121 . 118.0(2) yes
C111 . P1 . C121 . 102.7(3) yes
Ru1 . P1 . C131 . 113.2(2) yes
C111 . P1 . C131 . 103.1(3) yes
C121 . P1 . C131 . 103.0(3) yes
Ru1 . P2 . C211 . 114.8(2) yes
Ru1 . P2 . C221 . 119.0(2) yes
C211 . P2 . C221 . 105.1(3) yes
Ru1 . P2 . C231 . 114.2(2) yes
C211 . P2 . C231 . 104.0(3) yes
C221 . P2 . C231 . 97.5(3) yes
Se1 . C1 . Mo1 . 159.2(4) yes
Mo1 . C2 . O271 . 176.2(7) yes
Mo1 . C3 . O266 . 177.2(8) yes
N1 . C4 . C5 . 121.6(7) yes
N1 . C4 . C6 . 109.5(7) yes
C5 . C4 . C6 . 128.9(7) yes
C4 . C5 . H51 . 110.3 no
C4 . C5 . H52 . 107.7 no
H51 . C5 . H52 . 107.9 no
C4 . C5 . H53 . 111.5 no
H51 . C5 . H53 . 109.8 no
H52 . C5 . H53 . 109.5 no
C4 . C6 . C7 . 107.0(7) yes
C4 . C6 . H61 . 126.5 no
C7 . C6 . H61 . 126.4 no
C6 . C7 . N4 . 108.0(7) yes
C6 . C7 . C8 . 129.6(8) yes
N4 . C7 . C8 . 122.5(7) yes
C7 . C8 . H81 . 109.5 no
C7 . C8 . H82 . 109.6 no
H81 . C8 . H82 . 109.9 no
C7 . C8 . H83 . 109.5 no
H81 . C8 . H83 . 109.2 no
H82 . C8 . H83 . 109.0 no
N2 . C9 . C10 . 122.1(8) yes
N2 . C9 . C11 . 109.4(8) yes
C10 . C9 . C11 . 128.5(8) yes
C9 . C10 . H101 . 109.7 no
C9 . C10 . H102 . 110.4 no
H101 . C10 . H102 . 109.6 no
C9 . C10 . H103 . 109.1 no
H101 . C10 . H103 . 108.7 no
H102 . C10 . H103 . 109.2 no
C9 . C11 . C12 . 107.5(8) yes
C9 . C11 . H111 . 126.7 no
C12 . C11 . H111 . 125.8 no
N5 . C12 . C11 . 106.7(8) yes
N5 . C12 . C13 . 123.3(9) yes
C11 . C12 . C13 . 130.0(9) yes
C12 . C13 . H131 . 107.5 no
C12 . C13 . H132 . 111.1 no
H131 . C13 . H132 . 109.1 no
C12 . C13 . H133 . 109.9 no
H131 . C13 . H133 . 108.7 no
H132 . C13 . H133 . 110.5 no
N3 . C14 . C15 . 123.2(7) yes
N3 . C14 . C16 . 109.0(6) yes
C15 . C14 . C16 . 127.8(7) yes
C14 . C15 . H151 . 107.6 no
C14 . C15 . H152 . 110.4 no
H151 . C15 . H152 . 110.1 no
C14 . C15 . H153 . 109.5 no
H151 . C15 . H153 . 108.3 no
H152 . C15 . H153 . 110.9 no
C14 . C16 . C17 . 106.2(6) yes
C14 . C16 . H161 . 126.9 no
C17 . C16 . H161 . 126.9 no
C16 . C17 . N6 . 108.3(7) yes
C16 . C17 . C18 . 129.9(7) yes
N6 . C17 . C18 . 121.8(7) yes
C17 . C18 . H181 . 108.7 no
C17 . C18 . H182 . 109.3 no
H181 . C18 . H182 . 109.4 no
C17 . C18 . H183 . 109.6 no
H181 . C18 . H183 . 109.5 no
H182 . C18 . H183 . 110.3 no
Ru1 . C19 . O272 . 173.8(7) yes
O262 . C20 . Ru1 . 179.6(7) yes
P1 . C111 . C112 . 121.3(6) yes
P1 . C111 . C116 . 120.7(6) yes
C112 . C111 . C116 . 118.0(7) yes
C111 . C112 . C113 . 121.1(9) yes
C111 . C112 . H1121 . 119.9 no
C113 . C112 . H1121 . 119.0 no
C112 . C113 . C114 . 120.5(9) yes
C112 . C113 . H1131 . 120.2 no
C114 . C113 . H1131 . 119.3 no
C113 . C114 . C115 . 119.6(8) yes
C113 . C114 . H1141 . 120.8 no
C115 . C114 . H1141 . 119.5 no
C114 . C115 . C116 . 121.1(9) yes
C114 . C115 . H1151 . 119.3 no
C116 . C115 . H1151 . 119.6 no
C115 . C116 . C111 . 119.7(9) yes
C115 . C116 . H1161 . 120.7 no
C111 . C116 . H1161 . 119.6 no
P1 . C121 . C122 . 118.3(5) yes
P1 . C121 . C126 . 122.8(6) yes
C122 . C121 . C126 . 118.8(7) yes
C121 . C122 . C123 . 120.3(7) yes
C121 . C122 . H1221 . 120.2 no
C123 . C122 . H1221 . 119.5 no
C122 . C123 . C124 . 120.4(8) yes
C122 . C123 . H1231 . 119.7 no
C124 . C123 . H1231 . 119.8 no
C123 . C124 . C125 . 120.0(7) yes
C123 . C124 . H1241 . 119.7 no
C125 . C124 . H1241 . 120.2 no
C124 . C125 . C126 . 119.9(8) yes
C124 . C125 . H1251 . 119.7 no
C126 . C125 . H1251 . 120.3 no
C125 . C126 . C121 . 120.5(7) yes
C125 . C126 . H1261 . 119.8 no
C121 . C126 . H1261 . 119.7 no
P1 . C131 . C132 . 122.5(6) yes
P1 . C131 . C136 . 119.4(6) yes
C132 . C131 . C136 . 118.0(7) yes
C131 . C132 . C133 . 121.0(8) yes
C131 . C132 . H1321 . 119.5 no
C133 . C132 . H1321 . 119.5 no
C132 . C133 . C134 . 119.8(8) yes
C132 . C133 . H1331 . 119.7 no
C134 . C133 . H1331 . 120.5 no
C133 . C134 . C135 . 121.1(8) yes
C133 . C134 . H1341 . 120.5 no
C135 . C134 . H1341 . 118.4 no
C134 . C135 . C136 . 118.6(7) yes
C134 . C135 . H1351 . 120.5 no
C136 . C135 . H1351 . 120.9 no
C131 . C136 . C135 . 121.4(7) yes
C131 . C136 . H1361 . 119.3 no
C135 . C136 . H1361 . 119.3 no
P2 . C211 . C212 . 117.7(6) yes
P2 . C211 . C216 . 123.4(6) yes
C212 . C211 . C216 . 118.9(7) yes
C211 . C212 . C213 . 119.9(8) yes
C211 . C212 . H2121 . 120.4 no
C213 . C212 . H2121 . 119.7 no
C212 . C213 . C214 . 120.3(9) yes
C212 . C213 . H2131 . 120.1 no
C214 . C213 . H2131 . 119.5 no
C213 . C214 . C215 . 120.3(8) yes
C213 . C214 . H2141 . 121.1 no
C215 . C214 . H2141 . 118.6 no
C214 . C215 . C216 . 120.3(9) yes
C214 . C215 . H2151 . 121.2 no
C216 . C215 . H2151 . 118.6 no
C211 . C216 . C215 . 120.2(8) yes
C211 . C216 . H2161 . 119.5 no
C215 . C216 . H2161 . 120.3 no
P2 . C221 . C222 . 119.0(6) yes
P2 . C221 . C226 . 122.1(6) yes
C222 . C221 . C226 . 118.2(7) yes
C221 . C222 . C223 . 121.4(8) yes
C221 . C222 . H2221 . 119.4 no
C223 . C222 . H2221 . 119.1 no
C222 . C223 . C224 . 119.5(8) yes
C222 . C223 . H2231 . 119.7 no
C224 . C223 . H2231 . 120.8 no
C223 . C224 . C225 . 120.7(8) yes
C223 . C224 . H2241 . 119.1 no
C225 . C224 . H2241 . 120.2 no
C224 . C225 . C226 . 119.1(8) yes
C224 . C225 . H2251 . 120.6 no
C226 . C225 . H2251 . 120.2 no
C225 . C226 . C221 . 121.1(8) yes
C225 . C226 . H2261 . 119.7 no
C221 . C226 . H2261 . 119.2 no
P2 . C231 . C232 . 124.2(6) yes
P2 . C231 . C236 . 116.8(5) yes
C232 . C231 . C236 . 118.8(7) yes
C231 . C232 . C233 . 120.8(9) yes
C231 . C232 . H2321 . 119.7 no
C233 . C232 . H2321 . 119.5 no
C232 . C233 . C234 . 120.0(9) yes
C232 . C233 . H2331 . 120.8 no
C234 . C233 . H2331 . 119.2 no
C233 . C234 . C235 . 119.9(8) yes
C233 . C234 . H2341 . 120.5 no
C235 . C234 . H2341 . 119.6 no
C234 . C235 . C236 . 120.2(9) yes
C234 . C235 . H2351 . 120.3 no
C236 . C235 . H2351 . 119.4 no
C231 . C236 . C235 . 120.3(8) yes
C231 . C236 . H2361 . 119.3 no
C235 . C236 . H2361 . 120.4 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
C5 . H51 . O272 . 124 0.95 2.49 3.132(12) yes
C123 . H1231 . O266 . 140 0.93 2.57 3.340(12) yes
C232 . H2321 . C212 . 123 0.93 2.55 3.155(12) yes
C233 . H2331 . O271 4_564 170 0.93 2.43 3.345(12) yes



