# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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. 
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data_2_clo4
_database_code_depnum_ccdc_archive 'CCDC 1420106'
_audit_update_record             
;
2016-01-31 deposited with the CCDC.
2016-02-09 downloaded from the CCDC.
;
_audit_creation_date             2016-01-31
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_shelxl_version_number           2012-9
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C32 H25 N8 O2 Os, Cl O4'
_chemical_formula_sum            'C32 H25 Cl N8 O6 Os'
_chemical_formula_weight         843.25
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Os Os -1.2165 7.6030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   11.833(2)
_cell_length_b                   24.491(5)
_cell_length_c                   13.695(3)
_cell_angle_alpha                90
_cell_angle_beta                 113.93(3)
_cell_angle_gamma                90
_cell_volume                     3627.6(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9825
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.491
_cell_measurement_theta_min      3.1
_shelx_estimated_absorpt_T_max   0.691
_shelx_estimated_absorpt_T_min   0.487
_exptl_absorpt_coefficient_mu    3.640
_exptl_absorpt_correction_T_max  0.8138
_exptl_absorpt_correction_T_min  0.2397
_exptl_absorpt_correction_type   Numerical
_exptl_absorpt_process_details   
'(a) Busing, W. R.; Levy, H. A. Acta Crystallogr. 1957, 10, 180-182. (b) Coppens, P.; Leiserowitz, L.; Rabinovich, D. Acta Crystallogr. 1965, 18, 1035-1038'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.544
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       neddle
_exptl_crystal_F_000             1656
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.10
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0482
_diffrn_reflns_av_unetI/netI     0.0367
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            37396
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.491
_diffrn_reflns_theta_min         3.062
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'Rigaku Saturn724+ (4x4 bin mode)'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7594
_reflns_number_total             8114
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.1 b24 (Rigaku, 2012)'
_computing_data_collection       'CrystalClear-SM Expert 2.1 b24 (Rigaku, 2012)'
_computing_data_reduction        'CrystalClear-SM Expert 2.1 b24 (Rigaku, 2012)'
_computing_molecular_graphics    ORTEP-3
_computing_publication_material  ORTEP-3
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_refine_diff_density_max         1.113
_refine_diff_density_min         -0.962
_refine_diff_density_rms         0.112
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.135
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     461
_refine_ls_number_reflns         8114
_refine_ls_number_restraints     61
_refine_ls_R_factor_all          0.0437
_refine_ls_R_factor_gt           0.0399
_refine_ls_restrained_S_all      1.135
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0158P)²+13.7079P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0766
_refine_ls_wR_factor_ref         0.0784
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H) groups
2. Restrained distances
 O5B-O4B
 2.3 with sigma of 0.001
3. Uiso/Uaniso restraints and constraints
Uanis(O4B) \\sim Ueq, Uanis(O4A) \\sim Ueq, Uanis(Cl1A) \\sim Ueq, Uanis(Cl1B)
\\sim Ueq, Uanis(O3A) \\sim Ueq, Uanis(O3B) \\sim Ueq, Uanis(O5A) \\sim Ueq,
Uanis(O5B) \\sim Ueq, Uanis(O6A) \\sim Ueq, Uanis(O6B) \\sim Ueq: with sigma of
0.001 and sigma for terminal atoms of 0.001
Uanis(C23) = Uanis(C24) = Uanis(C25)
Uanis(O5A) = Uanis(O5B)
4. Others
 Sof(Cl1B)=Sof(O3B)=Sof(O4B)=Sof(O5B)=Sof(O6B)=1-FVAR(1)
 Sof(O5A)=Sof(O6A)=Sof(O3A)=Sof(Cl1A)=Sof(O4A)=FVAR(1)
5.a Aromatic/amide H refined with riding coordinates:
 C1(H1A), C2(H2), C3(H3), C8(H8), C9(H9), C10(H10), C11(H11), C12(H12),
 C13(H13), C14(H14), C17(H17), C18(H18), C19(H19), C20(H20), C21(H21), C22(H22),
  C23(H23), C24(H24), C25(H25), C26(H26), C29(H29), C30(H30), C31(H31), C32(H32)
5.b Tetrahedral OH refined with riding coordinates:
 O1(H1)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Os1 Os 0.65206(2) 0.14771(2) 0.52770(2) 0.01817(5) Uani 1 1 d . . . . .
Cl1B Cl 1.1978(2) 0.15874(11) 0.6252(2) 0.0352(6) Uani 0.736(6) 1 d . U P A 2
N1 N 0.6416(3) 0.11994(14) 0.6663(3) 0.0190(7) Uani 1 1 d . . . . .
O1 O 0.7540(4) 0.15741(19) 0.9459(3) 0.0542(12) Uani 1 1 d . . . . .
H1 H 0.7975 0.1819 0.9389 0.081 Uiso 1 1 calc R . . . .
C1 C 0.5663(4) 0.07872(18) 0.6654(4) 0.0263(10) Uani 1 1 d . . . . .
H1A H 0.5211 0.0609 0.6014 0.032 Uiso 1 1 calc R . . . .
N2 N 0.7887(3) 0.19300(14) 0.6457(3) 0.0197(7) Uani 1 1 d . . . . .
C2 C 0.5543(5) 0.0622(2) 0.7566(4) 0.0340(11) Uani 1 1 d . . . . .
H2 H 0.5034 0.0329 0.7547 0.041 Uiso 1 1 calc R . . . .
O2 O 0.9158(4) 0.2090(2) 0.9341(3) 0.0618(14) Uani 1 1 d . . . . .
C3 C 0.6181(5) 0.0893(2) 0.8499(4) 0.0376(12) Uani 1 1 d . . . . .
H3 H 0.6087 0.0788 0.9115 0.045 Uiso 1 1 calc R . . . .
N3 N 0.5304(3) 0.21137(15) 0.5038(3) 0.0226(8) Uani 1 1 d . . . . .
O3B O 1.3156(6) 0.1342(3) 0.6480(5) 0.0387(17) Uani 0.736(6) 1 d . U P A 2
C4 C 0.6973(5) 0.1325(2) 0.8549(4) 0.0344(11) Uani 1 1 d . . . . .
N4 N 0.5895(4) 0.23177(16) 0.3638(3) 0.0291(9) Uani 1 1 d . . . . .
O4B O 1.1082(6) 0.1417(2) 0.5339(4) 0.0550(17) Uani 0.736(6) 1 d D U P A 2
C5 C 0.7118(4) 0.14617(17) 0.7591(3) 0.0219(9) Uani 1 1 d . . . . .
N5 N 0.6547(3) 0.18781(14) 0.3994(3) 0.0197(7) Uani 1 1 d . . . . .
O5B O 1.1606(6) 0.1315(2) 0.7141(4) 0.0553(15) Uani 0.736(6) 1 d D U P A 2
N6 N 0.5403(3) 0.09266(14) 0.4257(3) 0.0215(7) Uani 1 1 d . . . . .
C6 C 0.8003(4) 0.18568(17) 0.7487(3) 0.0214(9) Uani 1 1 d . . . . .
O6B O 1.2059(7) 0.2145(3) 0.6453(6) 0.047(2) Uani 0.736(6) 1 d . U P A 2
N7 N 0.5814(3) 0.04506(15) 0.4137(3) 0.0247(8) Uani 1 1 d . . . . .
C7 C 0.8986(5) 0.2125(2) 0.8331(4) 0.0345(11) Uani 1 1 d . . . . .
N8 N 0.7639(3) 0.08181(15) 0.5420(3) 0.0212(7) Uani 1 1 d . . . . .
C8 C 0.9817(5) 0.2435(2) 0.8067(4) 0.0355(12) Uani 1 1 d . . . . .
H8 H 1.0475 0.2609 0.8605 0.043 Uiso 1 1 calc R . . . .
C9 C 0.9678(4) 0.24845(19) 0.7030(4) 0.0311(11) Uani 1 1 d . . . . .
H9 H 1.0250 0.2682 0.6867 0.037 Uiso 1 1 calc R . . . .
C10 C 0.8683(4) 0.22397(18) 0.6228(4) 0.0244(9) Uani 1 1 d . . . . .
H10 H 0.8563 0.2290 0.5519 0.029 Uiso 1 1 calc R . . . .
C11 C 0.4564(4) 0.22161(19) 0.5555(4) 0.0288(10) Uani 1 1 d . . . . .
H11 H 0.4625 0.1996 0.6129 0.035 Uiso 1 1 calc R . . . .
C12 C 0.3723(4) 0.2638(2) 0.5252(4) 0.0357(12) Uani 1 1 d . . . . .
H12 H 0.3214 0.2694 0.5613 0.043 Uiso 1 1 calc R . . . .
C13 C 0.3627(5) 0.2976(2) 0.4421(4) 0.0404(13) Uani 1 1 d . . . . .
H13 H 0.3058 0.3261 0.4217 0.048 Uiso 1 1 calc R . . . .
C14 C 0.4387(5) 0.2888(2) 0.3898(4) 0.0376(12) Uani 1 1 d . . . . .
H14 H 0.4352 0.3115 0.3343 0.045 Uiso 1 1 calc R . . . .
C15 C 0.5217(4) 0.24475(18) 0.4218(4) 0.0271(10) Uani 1 1 d . . . . .
C16 C 0.7108(4) 0.16918(18) 0.3303(3) 0.0222(9) Uani 1 1 d . . . . .
C17 C 0.6460(5) 0.1744(2) 0.2205(4) 0.0307(10) Uani 1 1 d . . . . .
H17 H 0.5676 0.1900 0.1926 0.037 Uiso 1 1 calc R . . . .
C18 C 0.6985(5) 0.1561(2) 0.1532(4) 0.0364(12) Uani 1 1 d . . . . .
H18 H 0.6555 0.1595 0.0796 0.044 Uiso 1 1 calc R . . . .
C19 C 0.8148(5) 0.1328(2) 0.1945(4) 0.0378(12) Uani 1 1 d . . . . .
H19 H 0.8498 0.1203 0.1489 0.045 Uiso 1 1 calc R . . . .
C20 C 0.8792(5) 0.1282(2) 0.3042(4) 0.0386(12) Uani 1 1 d . . . . .
H20 H 0.9581 0.1130 0.3319 0.046 Uiso 1 1 calc R . . . .
C21 C 0.8277(4) 0.14583(19) 0.3726(4) 0.0277(10) Uani 1 1 d . . . . .
H21 H 0.8707 0.1421 0.4461 0.033 Uiso 1 1 calc R . . . .
C22 C 0.3312(5) 0.1244(2) 0.3842(5) 0.0407(13) Uani 1 1 d . . . . .
H22 H 0.3516 0.1306 0.4564 0.049 Uiso 1 1 calc R . . . .
C23 C 0.2130(6) 0.1363(3) 0.3062(6) 0.0674(13) Uani 1 1 d . . . . .
H23 H 0.1544 0.1517 0.3271 0.081 Uiso 1 1 calc R . . . .
C24 C 0.1818(6) 0.1259(3) 0.2000(6) 0.0674(13) Uani 1 1 d . . . . .
H24 H 0.1020 0.1331 0.1502 0.081 Uiso 1 1 calc R . . . .
C25 C 0.2686(6) 0.1047(3) 0.1672(6) 0.0674(13) Uani 1 1 d . . . . .
H25 H 0.2482 0.0987 0.0949 0.081 Uiso 1 1 calc R . . . .
C26 C 0.3873(5) 0.0923(3) 0.2425(5) 0.0520(16) Uani 1 1 d . . . . .
H26 H 0.4457 0.0772 0.2210 0.062 Uiso 1 1 calc R . . . .
C27 C 0.4165(4) 0.10277(19) 0.3483(4) 0.0285(10) Uani 1 1 d . . . . .
C28 C 0.7043(4) 0.03822(18) 0.4810(4) 0.0256(9) Uani 1 1 d . . . . .
C29 C 0.7632(5) -0.0109(2) 0.4817(4) 0.0353(12) Uani 1 1 d . . . . .
H29 H 0.7205 -0.0398 0.4384 0.042 Uiso 1 1 calc R . . . .
C30 C 0.8873(5) -0.0156(2) 0.5486(5) 0.0462(14) Uani 1 1 d . . . . .
H30 H 0.9291 -0.0482 0.5518 0.055 Uiso 1 1 calc R . . . .
C31 C 0.9486(5) 0.0283(2) 0.6104(4) 0.0416(14) Uani 1 1 d . . . . .
H31 H 1.0324 0.0258 0.6543 0.050 Uiso 1 1 calc R . . . .
C32 C 0.8857(4) 0.0757(2) 0.6071(4) 0.0318(11) Uani 1 1 d . . . . .
H32 H 0.9276 0.1047 0.6508 0.038 Uiso 1 1 calc R . . . .
O5A O 1.0962(16) 0.1316(7) 0.6266(14) 0.0553(15) Uani 0.264(6) 1 d . U P A 1
O6A O 1.2187(19) 0.2106(9) 0.6729(16) 0.038(5) Uani 0.264(6) 1 d . U P A 1
O3A O 1.3124(18) 0.1266(8) 0.6759(16) 0.044(5) Uani 0.264(6) 1 d . U P A 1
Cl1A Cl 1.1981(6) 0.1487(3) 0.6489(5) 0.0207(14) Uani 0.264(6) 1 d . U P A 1
O4A O 1.1657(15) 0.1596(7) 0.5020(13) 0.052(4) Uani 0.264(6) 1 d . U P A 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Os1 N1 2.067(3) . ?
Os1 N2 2.082(3) . ?
Os1 N3 2.057(4) . ?
Os1 N5 2.024(3) . ?
Os1 N6 2.005(3) . ?
Os1 N8 2.045(3) . ?
Cl1B O3B 1.432(7) . ?
Cl1B O4B 1.336(6) . ?
Cl1B O5B 1.599(6) . ?
Cl1B O6B 1.389(9) . ?
N1 C1 1.343(5) . ?
N1 C5 1.364(5) . ?
O1 H1 0.8200 . ?
O1 C4 1.302(6) . ?
C1 H1A 0.9300 . ?
C1 C2 1.373(7) . ?
N2 C6 1.372(5) . ?
N2 C10 1.343(6) . ?
C2 H2 0.9300 . ?
C2 C3 1.364(7) . ?
O2 C7 1.316(6) . ?
C3 H3 0.9300 . ?
C3 C4 1.397(7) . ?
N3 C11 1.355(6) . ?
N3 C15 1.359(6) . ?
C4 C5 1.430(7) . ?
N4 N5 1.298(5) . ?
N4 C15 1.376(6) . ?
C5 C6 1.475(6) . ?
N5 C16 1.433(6) . ?
N6 N7 1.299(5) . ?
N6 C27 1.439(5) . ?
C6 C7 1.425(6) . ?
N7 C28 1.380(5) . ?
C7 C8 1.400(7) . ?
N8 C28 1.363(6) . ?
N8 C32 1.361(6) . ?
C8 H8 0.9300 . ?
C8 C9 1.366(7) . ?
C9 H9 0.9300 . ?
C9 C10 1.380(6) . ?
C10 H10 0.9300 . ?
C11 H11 0.9300 . ?
C11 C12 1.376(6) . ?
C12 H12 0.9300 . ?
C12 C13 1.376(8) . ?
C13 H13 0.9300 . ?
C13 C14 1.376(8) . ?
C14 H14 0.9300 . ?
C14 C15 1.403(6) . ?
C16 C17 1.390(6) . ?
C16 C21 1.388(6) . ?
C17 H17 0.9300 . ?
C17 C18 1.380(7) . ?
C18 H18 0.9300 . ?
C18 C19 1.380(8) . ?
C19 H19 0.9300 . ?
C19 C20 1.386(7) . ?
C20 H20 0.9300 . ?
C20 C21 1.378(7) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C22 C23 1.404(8) . ?
C22 C27 1.394(7) . ?
C23 H23 0.9300 . ?
C23 C24 1.371(9) . ?
C24 H24 0.9300 . ?
C24 C25 1.380(9) . ?
C25 H25 0.9300 . ?
C25 C26 1.397(8) . ?
C26 H26 0.9300 . ?
C26 C27 1.371(7) . ?
C28 C29 1.388(6) . ?
C29 H29 0.9300 . ?
C29 C30 1.385(7) . ?
C30 H30 0.9300 . ?
C30 C31 1.380(8) . ?
C31 H31 0.9300 . ?
C31 C32 1.369(7) . ?
C32 H32 0.9300 . ?
O5A Cl1A 1.193(18) . ?
O6A Cl1A 1.55(2) . ?
O3A Cl1A 1.36(2) . ?
Cl1A O4A 1.908(18) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Os1 N2 77.25(14) . . ?
N3 Os1 N1 95.54(14) . . ?
N3 Os1 N2 89.58(14) . . ?
N5 Os1 N1 169.94(14) . . ?
N5 Os1 N2 97.76(14) . . ?
N5 Os1 N3 75.54(15) . . ?
N5 Os1 N8 103.24(14) . . ?
N6 Os1 N1 98.65(14) . . ?
N6 Os1 N2 169.74(14) . . ?
N6 Os1 N3 100.23(14) . . ?
N6 Os1 N5 87.68(14) . . ?
N6 Os1 N8 75.77(14) . . ?
N8 Os1 N1 85.98(14) . . ?
N8 Os1 N2 94.46(14) . . ?
N8 Os1 N3 175.92(14) . . ?
O3B Cl1B O5B 101.7(4) . . ?
O4B Cl1B O3B 113.9(4) . . ?
O4B Cl1B O5B 102.9(3) . . ?
O4B Cl1B O6B 117.2(5) . . ?
O6B Cl1B O3B 112.8(5) . . ?
O6B Cl1B O5B 106.1(4) . . ?
C1 N1 Os1 121.7(3) . . ?
C1 N1 C5 120.9(4) . . ?
C5 N1 Os1 117.4(3) . . ?
C4 O1 H1 109.5 . . ?
N1 C1 H1A 119.1 . . ?
N1 C1 C2 121.7(4) . . ?
C2 C1 H1A 119.1 . . ?
C6 N2 Os1 116.8(3) . . ?
C10 N2 Os1 121.1(3) . . ?
C10 N2 C6 121.8(4) . . ?
C1 C2 H2 120.4 . . ?
C3 C2 C1 119.1(5) . . ?
C3 C2 H2 120.4 . . ?
C2 C3 H3 119.3 . . ?
C2 C3 C4 121.3(5) . . ?
C4 C3 H3 119.3 . . ?
C11 N3 Os1 128.1(3) . . ?
C11 N3 C15 118.2(4) . . ?
C15 N3 Os1 113.6(3) . . ?
O1 C4 C3 118.4(5) . . ?
O1 C4 C5 124.2(5) . . ?
C3 C4 C5 117.4(4) . . ?
N5 N4 C15 111.8(4) . . ?
N1 C5 C4 119.4(4) . . ?
N1 C5 C6 114.0(4) . . ?
C4 C5 C6 126.6(4) . . ?
N4 N5 Os1 120.9(3) . . ?
N4 N5 C16 112.3(4) . . ?
C16 N5 Os1 126.4(3) . . ?
N7 N6 Os1 121.1(3) . . ?
N7 N6 C27 112.5(3) . . ?
C27 N6 Os1 125.7(3) . . ?
N2 C6 C5 114.0(4) . . ?
N2 C6 C7 118.8(4) . . ?
C7 C6 C5 127.0(4) . . ?
N6 N7 C28 111.8(4) . . ?
O2 C7 C6 123.3(5) . . ?
O2 C7 C8 118.8(4) . . ?
C8 C7 C6 117.8(4) . . ?
C28 N8 Os1 114.0(3) . . ?
C32 N8 Os1 128.4(3) . . ?
C32 N8 C28 117.6(4) . . ?
C7 C8 H8 119.5 . . ?
C9 C8 C7 121.1(4) . . ?
C9 C8 H8 119.5 . . ?
C8 C9 H9 120.2 . . ?
C8 C9 C10 119.6(5) . . ?
C10 C9 H9 120.2 . . ?
N2 C10 C9 120.8(4) . . ?
N2 C10 H10 119.6 . . ?
C9 C10 H10 119.6 . . ?
N3 C11 H11 119.2 . . ?
N3 C11 C12 121.5(5) . . ?
C12 C11 H11 119.2 . . ?
C11 C12 H12 119.7 . . ?
C11 C12 C13 120.6(5) . . ?
C13 C12 H12 119.7 . . ?
C12 C13 H13 120.5 . . ?
C12 C13 C14 119.0(5) . . ?
C14 C13 H13 120.5 . . ?
C13 C14 H14 120.6 . . ?
C13 C14 C15 118.8(5) . . ?
C15 C14 H14 120.6 . . ?
N3 C15 N4 118.2(4) . . ?
N3 C15 C14 121.9(5) . . ?
N4 C15 C14 119.7(4) . . ?
C17 C16 N5 119.0(4) . . ?
C21 C16 N5 120.5(4) . . ?
C21 C16 C17 120.5(4) . . ?
C16 C17 H17 120.2 . . ?
C18 C17 C16 119.6(5) . . ?
C18 C17 H17 120.2 . . ?
C17 C18 H18 119.9 . . ?
C19 C18 C17 120.3(5) . . ?
C19 C18 H18 119.9 . . ?
C18 C19 H19 120.1 . . ?
C18 C19 C20 119.8(5) . . ?
C20 C19 H19 120.1 . . ?
C19 C20 H20 119.6 . . ?
C21 C20 C19 120.7(5) . . ?
C21 C20 H20 119.6 . . ?
C16 C21 H21 120.4 . . ?
C20 C21 C16 119.1(4) . . ?
C20 C21 H21 120.4 . . ?
C23 C22 H22 121.6 . . ?
C27 C22 H22 121.6 . . ?
C27 C22 C23 116.9(6) . . ?
C22 C23 H23 119.2 . . ?
C24 C23 C22 121.6(7) . . ?
C24 C23 H23 119.2 . . ?
C23 C24 H24 120.0 . . ?
C23 C24 C25 120.0(6) . . ?
C25 C24 H24 120.0 . . ?
C24 C25 H25 120.0 . . ?
C24 C25 C26 120.0(7) . . ?
C26 C25 H25 120.0 . . ?
C25 C26 H26 120.4 . . ?
C27 C26 C25 119.2(6) . . ?
C27 C26 H26 120.4 . . ?
C22 C27 N6 118.2(4) . . ?
C26 C27 N6 119.4(5) . . ?
C26 C27 C22 122.3(5) . . ?
N7 C28 C29 120.0(4) . . ?
N8 C28 N7 117.2(4) . . ?
N8 C28 C29 122.8(4) . . ?
C28 C29 H29 120.9 . . ?
C30 C29 C28 118.2(5) . . ?
C30 C29 H29 120.9 . . ?
C29 C30 H30 120.2 . . ?
C31 C30 C29 119.5(5) . . ?
C31 C30 H30 120.2 . . ?
C30 C31 H31 120.1 . . ?
C32 C31 C30 119.9(5) . . ?
C32 C31 H31 120.1 . . ?
N8 C32 C31 122.1(5) . . ?
N8 C32 H32 119.0 . . ?
C31 C32 H32 119.0 . . ?
O5A Cl1A O6A 116.9(12) . . ?
O5A Cl1A O3A 136.0(13) . . ?
O5A Cl1A O4A 91.7(10) . . ?
O6A Cl1A O4A 91.9(10) . . ?
O3A Cl1A O6A 106.2(12) . . ?
O3A Cl1A O4A 95.4(10) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1 H1 O2 0.82 1.58 2.354(6) 157.4 .

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Os1 N1 C1 C2 -176.4(4) . . . . ?
Os1 N1 C5 C4 173.0(3) . . . . ?
Os1 N1 C5 C6 -8.9(5) . . . . ?
Os1 N2 C6 C5 -0.2(5) . . . . ?
Os1 N2 C6 C7 175.2(3) . . . . ?
Os1 N2 C10 C9 -171.9(3) . . . . ?
Os1 N3 C11 C12 -174.9(3) . . . . ?
Os1 N3 C15 N4 2.1(5) . . . . ?
Os1 N3 C15 C14 176.6(4) . . . . ?
Os1 N5 C16 C17 135.2(4) . . . . ?
Os1 N5 C16 C21 -44.1(5) . . . . ?
Os1 N6 N7 C28 2.3(5) . . . . ?
Os1 N6 C27 C22 -55.1(6) . . . . ?
Os1 N6 C27 C26 123.2(5) . . . . ?
Os1 N8 C28 N7 4.1(5) . . . . ?
Os1 N8 C28 C29 -178.2(4) . . . . ?
Os1 N8 C32 C31 178.2(4) . . . . ?
N1 C1 C2 C3 1.7(8) . . . . ?
N1 C5 C6 N2 5.9(5) . . . . ?
N1 C5 C6 C7 -169.1(4) . . . . ?
O1 C4 C5 N1 -175.6(5) . . . . ?
O1 C4 C5 C6 6.6(8) . . . . ?
C1 N1 C5 C4 -5.2(6) . . . . ?
C1 N1 C5 C6 172.9(4) . . . . ?
C1 C2 C3 C4 -1.5(8) . . . . ?
N2 C6 C7 O2 178.5(5) . . . . ?
N2 C6 C7 C8 -2.6(7) . . . . ?
C2 C3 C4 O1 178.8(5) . . . . ?
C2 C3 C4 C5 -1.9(8) . . . . ?
O2 C7 C8 C9 -179.9(5) . . . . ?
C3 C4 C5 N1 5.2(7) . . . . ?
C3 C4 C5 C6 -172.6(5) . . . . ?
N3 C11 C12 C13 -1.3(8) . . . . ?
C4 C5 C6 N2 -176.2(4) . . . . ?
C4 C5 C6 C7 8.8(8) . . . . ?
N4 N5 C16 C17 -36.7(5) . . . . ?
N4 N5 C16 C21 144.0(4) . . . . ?
C5 N1 C1 C2 1.7(7) . . . . ?
C5 C6 C7 O2 -6.7(8) . . . . ?
C5 C6 C7 C8 172.2(5) . . . . ?
N5 N4 C15 N3 -0.6(6) . . . . ?
N5 N4 C15 C14 -175.3(4) . . . . ?
N5 C16 C17 C18 -179.4(4) . . . . ?
N5 C16 C21 C20 179.9(4) . . . . ?
N6 N7 C28 N8 -4.2(6) . . . . ?
N6 N7 C28 C29 178.1(4) . . . . ?
C6 N2 C10 C9 2.0(7) . . . . ?
C6 C7 C8 C9 1.1(8) . . . . ?
N7 N6 C27 C22 134.1(5) . . . . ?
N7 N6 C27 C26 -47.6(6) . . . . ?
N7 C28 C29 C30 178.6(5) . . . . ?
C7 C8 C9 C10 1.9(8) . . . . ?
N8 C28 C29 C30 0.9(8) . . . . ?
C8 C9 C10 N2 -3.5(7) . . . . ?
C10 N2 C6 C5 -174.3(4) . . . . ?
C10 N2 C6 C7 1.1(6) . . . . ?
C11 N3 C15 N4 -174.8(4) . . . . ?
C11 N3 C15 C14 -0.3(6) . . . . ?
C11 C12 C13 C14 -0.1(8) . . . . ?
C12 C13 C14 C15 1.2(8) . . . . ?
C13 C14 C15 N3 -1.1(7) . . . . ?
C13 C14 C15 N4 173.4(5) . . . . ?
C15 N3 C11 C12 1.5(6) . . . . ?
C15 N4 N5 Os1 -1.3(5) . . . . ?
C15 N4 N5 C16 171.1(4) . . . . ?
C16 C17 C18 C19 0.0(8) . . . . ?
C17 C16 C21 C20 0.5(7) . . . . ?
C17 C18 C19 C20 -0.5(8) . . . . ?
C18 C19 C20 C21 1.0(8) . . . . ?
C19 C20 C21 C16 -1.0(8) . . . . ?
C21 C16 C17 C18 0.0(7) . . . . ?
C22 C23 C24 C25 -2.1(12) . . . . ?
C23 C22 C27 N6 176.9(5) . . . . ?
C23 C22 C27 C26 -1.3(9) . . . . ?
C23 C24 C25 C26 2.0(12) . . . . ?
C24 C25 C26 C27 -1.6(11) . . . . ?
C25 C26 C27 N6 -176.9(6) . . . . ?
C25 C26 C27 C22 1.3(9) . . . . ?
C27 N6 N7 C28 173.7(4) . . . . ?
C27 C22 C23 C24 1.7(10) . . . . ?
C28 N8 C32 C31 1.6(7) . . . . ?
C28 C29 C30 C31 -1.1(9) . . . . ?
C29 C30 C31 C32 1.6(9) . . . . ?
C30 C31 C32 N8 -1.8(9) . . . . ?
C32 N8 C28 N7 -178.8(4) . . . . ?
C32 N8 C28 C29 -1.1(7) . . . . ?

# SQUEEZE RESULTS
# 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 -0.012 0.000 0.000 359 108 ' '
2 0.083 0.500 0.500 359 108 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_3_clo4
_database_code_depnum_ccdc_archive 'CCDC 1420107'
_audit_update_record             
;
2016-01-31 deposited with the CCDC.
2016-02-09 downloaded from the CCDC.
;
_audit_creation_date             2016-01-31
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_shelxl_version_number           2012-9
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C32 H25 N8 O2 Os, Cl O4'
_chemical_formula_sum            'C32 H25 Cl N8 O6 Os'
_chemical_formula_weight         843.25
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Os Os -1.2165 7.6030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.6947(13)
_cell_length_b                   11.8421(19)
_cell_length_c                   14.183(2)
_cell_angle_alpha                82.178(11)
_cell_angle_beta                 65.889(9)
_cell_angle_gamma                70.736(8)
_cell_volume                     1692.5(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8435
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.2
_cell_measurement_theta_min      3.1
_shelx_estimated_absorpt_T_max   0.696
_shelx_estimated_absorpt_T_min   0.467
_exptl_absorpt_coefficient_mu    3.901
_exptl_absorpt_correction_T_max  0.6964
_exptl_absorpt_correction_T_min  0.4673
_exptl_absorpt_correction_type   Numerical
_exptl_absorpt_process_details   
'Busing, W. R.; Levy, H. A. Acta Crystallogr. 1957, 10, 180-182. (b) Coppens, P.; Leiserowitz, L.;Rabinovich, D. Acta Crystallogr. 1965, 18, 1035-1038.'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.655
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             828
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.1
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0463
_diffrn_reflns_av_unetI/netI     0.0650
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.944
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            20700
_diffrn_reflns_point_group_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.944
_diffrn_reflns_theta_full        25.241
_diffrn_reflns_theta_max         29.063
_diffrn_reflns_theta_min         2.989
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.944
_diffrn_measurement_device_type  'Rigaku Saturn724+ (4x4 bin mode)'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7622
_reflns_number_total             8553
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.1 b28 (Rigaku, 2013)'
_computing_data_collection       'CrystalClear-SM Expert 2.1 b28 (Rigaku, 2013)'
_computing_data_reduction        'CrystalClear-SM Expert 2.1 b28 (Rigaku, 2013)'
_computing_molecular_graphics    ORTEP-3
_computing_publication_material  ORTEP-3
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_refine_diff_density_max         2.360
_refine_diff_density_min         -2.270
_refine_diff_density_rms         0.133
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     468
_refine_ls_number_reflns         8553
_refine_ls_number_restraints     55
_refine_ls_R_factor_all          0.0309
_refine_ls_R_factor_gt           0.0285
_refine_ls_restrained_S_all      1.047
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0219P)²]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0672
_refine_ls_wR_factor_ref         0.0680
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H) groups
2. Restrained distances
 O4A-O5A
 2.5 with sigma of 0.001
3. Uiso/Uaniso restraints and constraints
Uanis(O4B) \\sim Ueq, Uanis(O4A) \\sim Ueq, Uanis(O5A) \\sim Ueq, Uanis(O5B)
\\sim Ueq, Uanis(O2A) \\sim Ueq, Uanis(O2B) \\sim Ueq, Uanis(O3B) \\sim Ueq,
Uanis(O3A) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.001
Uanis(Cl1B) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.001
Uanis(O4A) = Uanis(O4B)
Uanis(O3A) = Uanis(O3B)
4. Others
 Sof(Cl1B)=Sof(O2B)=Sof(O3B)=Sof(O4B)=Sof(O5B)=1-FVAR(1)
 Sof(O4A)=Sof(O5A)=Sof(Cl1A)=Sof(O3A)=Sof(O2A)=FVAR(1)
5.a Aromatic/amide H refined with riding coordinates:
 C1(H1A), C2(H2), C3(H3), C7(H7), C8(H8), C9(H9), C11(H11), C12(H12), C13(H13),
  C14(H14), C17(H17), C18(H18), C19(H19), C20(H20), C21(H21), C22(H22),
 C23(H23), C24(H24), C25(H25), C26(H26), C29(H29), C30(H30), C31(H31), C32(H32)
5.b Idealised tetrahedral OH refined as rotating group:
 O1(H1)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Os1 Os 0.22256(2) 0.32769(2) 0.73938(2) 0.01117(4) Uani 1 1 d . . . . .
O1 O 0.6907(2) 0.0195(2) 0.74603(19) 0.0206(5) Uani 1 1 d . . . . .
H1 H 0.6519 0.0425 0.8061 0.031 Uiso 1 1 calc GR . . . .
N1 N 0.4177(2) 0.2097(2) 0.6791(2) 0.0116(5) Uani 1 1 d . . . . .
C1 C 0.4675(3) 0.1758(3) 0.5791(2) 0.0136(6) Uani 1 1 d . . . . .
H1A H 0.4165 0.2090 0.5404 0.016 Uiso 1 1 calc R . . . .
O2 O 0.2806(2) 0.38483(19) 0.83432(17) 0.0154(5) Uani 1 1 d . . . . .
N2 N 0.5077(3) 0.1282(2) 0.9017(2) 0.0171(6) Uani 1 1 d . . . . .
C2 C 0.5894(3) 0.0950(3) 0.5319(3) 0.0162(7) Uani 1 1 d . . . . .
H2 H 0.6204 0.0758 0.4626 0.019 Uiso 1 1 calc R . . . .
N3 N 0.1482(2) 0.2191(2) 0.8590(2) 0.0120(5) Uani 1 1 d . . . . .
C3 C 0.6646(3) 0.0431(3) 0.5888(3) 0.0169(7) Uani 1 1 d . . . . .
H3 H 0.7472 -0.0120 0.5583 0.020 Uiso 1 1 calc R . . . .
N4 N -0.0355(2) 0.3904(2) 0.9013(2) 0.0159(6) Uani 1 1 d . . . . .
C4 C 0.6159(3) 0.0739(3) 0.6928(3) 0.0147(6) Uani 1 1 d . . . . .
N5 N 0.0385(2) 0.4225(2) 0.8129(2) 0.0128(5) Uani 1 1 d . . . . .
C5 C 0.4913(3) 0.1613(3) 0.7373(2) 0.0129(6) Uani 1 1 d . . . . .
N6 N 0.1780(2) 0.3006(2) 0.6242(2) 0.0124(5) Uani 1 1 d . . . . .
C6 C 0.4430(3) 0.2009(3) 0.8455(2) 0.0126(6) Uani 1 1 d . . . . .
N7 N 0.1985(2) 0.3683(2) 0.5411(2) 0.0145(6) Uani 1 1 d . . . . .
C7 C 0.4769(3) 0.1570(3) 0.9990(3) 0.0208(7) Uani 1 1 d . . . . .
H7 H 0.5218 0.1053 1.0367 0.025 Uiso 1 1 calc R . . . .
N8 N 0.2789(2) 0.4519(2) 0.6325(2) 0.0133(5) Uani 1 1 d . . . . .
C8 C 0.3804(3) 0.2613(3) 1.0457(3) 0.0216(7) Uani 1 1 d . . . . .
H8 H 0.3607 0.2794 1.1134 0.026 Uiso 1 1 calc R . . . .
C9 C 0.3144(3) 0.3374(3) 0.9890(3) 0.0197(7) Uani 1 1 d . . . . .
H9 H 0.2501 0.4082 1.0183 0.024 Uiso 1 1 calc R . . . .
C10 C 0.3439(3) 0.3084(3) 0.8870(2) 0.0142(6) Uani 1 1 d . . . . .
C11 C 0.2059(3) 0.1048(3) 0.8821(3) 0.0161(7) Uani 1 1 d . . . . .
H11 H 0.2863 0.0615 0.8341 0.019 Uiso 1 1 calc R . . . .
C12 C 0.1487(3) 0.0509(3) 0.9748(3) 0.0197(7) Uani 1 1 d . . . . .
H12 H 0.1918 -0.0266 0.9890 0.024 Uiso 1 1 calc R . . . .
C13 C 0.0261(3) 0.1133(3) 1.0470(3) 0.0230(8) Uani 1 1 d . . . . .
H13 H -0.0130 0.0783 1.1097 0.028 Uiso 1 1 calc R . . . .
C14 C -0.0357(3) 0.2282(3) 1.0231(3) 0.0206(7) Uani 1 1 d . . . . .
H14 H -0.1183 0.2711 1.0688 0.025 Uiso 1 1 calc R . . . .
C15 C 0.0279(3) 0.2781(3) 0.9297(2) 0.0148(6) Uani 1 1 d . . . . .
C16 C -0.0258(3) 0.5314(3) 0.7725(2) 0.0156(7) Uani 1 1 d . . . . .
C17 C -0.1145(3) 0.5302(3) 0.7318(3) 0.0193(7) Uani 1 1 d . . . . .
H17 H -0.1328 0.4598 0.7307 0.023 Uiso 1 1 calc R . . . .
C18 C -0.1758(4) 0.6356(3) 0.6925(3) 0.0272(8) Uani 1 1 d . . . . .
H18 H -0.2350 0.6359 0.6641 0.033 Uiso 1 1 calc R . . . .
C19 C -0.1489(4) 0.7400(3) 0.6955(3) 0.0300(9) Uani 1 1 d . . . . .
H19 H -0.1914 0.8107 0.6703 0.036 Uiso 1 1 calc R . . . .
C20 C -0.0607(4) 0.7399(3) 0.7351(3) 0.0358(10) Uani 1 1 d . . . . .
H20 H -0.0433 0.8108 0.7360 0.043 Uiso 1 1 calc R . . . .
C21 C 0.0042(3) 0.6356(3) 0.7743(3) 0.0267(8) Uani 1 1 d . . . . .
H21 H 0.0652 0.6355 0.8006 0.032 Uiso 1 1 calc R . . . .
C22 C 0.1442(3) 0.1059(3) 0.6645(2) 0.0130(6) Uani 1 1 d . . . . .
H22 H 0.2049 0.0859 0.6954 0.016 Uiso 1 1 calc R . . . .
C23 C 0.0840(3) 0.0239(3) 0.6614(2) 0.0160(7) Uani 1 1 d . . . . .
H23 H 0.1071 -0.0526 0.6879 0.019 Uiso 1 1 calc R . . . .
C24 C -0.0098(3) 0.0549(3) 0.6193(2) 0.0176(7) Uani 1 1 d . . . . .
H24 H -0.0523 0.0005 0.6202 0.021 Uiso 1 1 calc R . . . .
C25 C -0.0406(3) 0.1673(3) 0.5754(3) 0.0190(7) Uani 1 1 d . . . . .
H25 H -0.1029 0.1876 0.5463 0.023 Uiso 1 1 calc R . . . .
C26 C 0.0211(3) 0.2496(3) 0.5749(2) 0.0157(7) Uani 1 1 d . . . . .
H26 H 0.0018 0.3244 0.5444 0.019 Uiso 1 1 calc R . . . .
C27 C 0.1124(3) 0.2180(3) 0.6208(2) 0.0129(6) Uani 1 1 d . . . . .
C28 C 0.2569(3) 0.4514(3) 0.5450(2) 0.0139(6) Uani 1 1 d . . . . .
C29 C 0.2876(3) 0.5314(3) 0.4641(3) 0.0203(7) Uani 1 1 d . . . . .
H29 H 0.2744 0.5276 0.4044 0.024 Uiso 1 1 calc R . . . .
C30 C 0.3386(3) 0.6168(3) 0.4749(3) 0.0223(8) Uani 1 1 d . . . . .
H30 H 0.3588 0.6723 0.4226 0.027 Uiso 1 1 calc R . . . .
C31 C 0.3593(3) 0.6193(3) 0.5635(3) 0.0223(8) Uani 1 1 d . . . . .
H31 H 0.3929 0.6770 0.5713 0.027 Uiso 1 1 calc R . . . .
C32 C 0.3304(3) 0.5364(3) 0.6402(3) 0.0198(7) Uani 1 1 d . . . . .
H32 H 0.3463 0.5381 0.6990 0.024 Uiso 1 1 calc R . . . .
Cl1B Cl 0.3950(8) -0.2109(8) 0.7561(7) 0.0122(10) Uani 0.373(4) 1 d . U P A 2
O2B O 0.5172(7) -0.2677(7) 0.6642(6) 0.0276(19) Uani 0.373(4) 1 d . U P A 2
O3B O 0.2709(9) -0.2193(8) 0.7613(7) 0.0445(11) Uani 0.373(4) 1 d . U P A 2
O4B O 0.4556(8) -0.1359(8) 0.7953(7) 0.0478(11) Uani 0.373(4) 1 d . U P A 2
O5B O 0.3815(12) -0.2948(12) 0.8355(10) 0.097(4) Uani 0.373(4) 1 d . U P A 2
O4A O 0.4229(5) -0.0901(4) 0.6983(3) 0.0478(11) Uani 0.627(4) 1 d D U P A 1
O5A O 0.3938(5) -0.2116(4) 0.8600(3) 0.0453(13) Uani 0.627(4) 1 d D U P A 1
Cl1A Cl 0.4105(5) -0.2012(5) 0.7532(5) 0.0281(10) Uani 0.627(4) 1 d . . P A 1
O3A O 0.2853(5) -0.1671(5) 0.7471(4) 0.0445(11) Uani 0.627(4) 1 d . U P A 1
O2A O 0.4995(4) -0.3075(4) 0.6949(4) 0.0268(10) Uani 0.627(4) 1 d . U P A 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Os1 N1 2.126(2) . ?
Os1 O2 2.007(2) . ?
Os1 N3 2.056(3) . ?
Os1 N5 1.968(2) . ?
Os1 N6 1.998(2) . ?
Os1 N8 2.028(3) . ?
O1 H1 0.8200 . ?
O1 C4 1.337(4) . ?
N1 C1 1.355(4) . ?
N1 C5 1.370(4) . ?
C1 H1A 0.9300 . ?
C1 C2 1.375(4) . ?
O2 C10 1.323(4) . ?
N2 C6 1.350(4) . ?
N2 C7 1.339(4) . ?
C2 H2 0.9300 . ?
C2 C3 1.375(4) . ?
N3 C11 1.361(4) . ?
N3 C15 1.365(4) . ?
C3 H3 0.9300 . ?
C3 C4 1.399(4) . ?
N4 N5 1.291(4) . ?
N4 C15 1.388(4) . ?
C4 C5 1.422(4) . ?
N5 C16 1.439(4) . ?
C5 C6 1.485(4) . ?
N6 N7 1.314(4) . ?
N6 C27 1.443(4) . ?
C6 C10 1.408(4) . ?
N7 C28 1.389(4) . ?
C7 H7 0.9300 . ?
C7 C8 1.390(5) . ?
N8 C28 1.368(4) . ?
N8 C32 1.362(4) . ?
C8 H8 0.9300 . ?
C8 C9 1.381(5) . ?
C9 H9 0.9300 . ?
C9 C10 1.407(4) . ?
C11 H11 0.9300 . ?
C11 C12 1.384(5) . ?
C12 H12 0.9300 . ?
C12 C13 1.399(5) . ?
C13 H13 0.9300 . ?
C13 C14 1.383(5) . ?
C14 H14 0.9300 . ?
C14 C15 1.389(5) . ?
C16 C17 1.382(4) . ?
C16 C21 1.395(4) . ?
C17 H17 0.9300 . ?
C17 C18 1.389(5) . ?
C18 H18 0.9300 . ?
C18 C19 1.382(5) . ?
C19 H19 0.9300 . ?
C19 C20 1.361(5) . ?
C20 H20 0.9300 . ?
C20 C21 1.397(5) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C22 C23 1.389(4) . ?
C22 C27 1.387(4) . ?
C23 H23 0.9300 . ?
C23 C24 1.379(4) . ?
C24 H24 0.9300 . ?
C24 C25 1.390(5) . ?
C25 H25 0.9300 . ?
C25 C26 1.388(4) . ?
C26 H26 0.9300 . ?
C26 C27 1.395(4) . ?
C28 C29 1.391(5) . ?
C29 H29 0.9300 . ?
C29 C30 1.384(4) . ?
C30 H30 0.9300 . ?
C30 C31 1.379(5) . ?
C31 H31 0.9300 . ?
C31 C32 1.375(5) . ?
C32 H32 0.9300 . ?
Cl1B O2B 1.508(11) . ?
Cl1B O3B 1.458(12) . ?
Cl1B O4B 1.572(11) . ?
Cl1B O5B 1.390(16) . ?
O4A Cl1A 1.454(7) . ?
O5A Cl1A 1.439(7) . ?
Cl1A O3A 1.420(7) . ?
Cl1A O2A 1.438(7) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Os1 N1 85.52(9) . . ?
O2 Os1 N3 86.48(9) . . ?
O2 Os1 N8 90.71(10) . . ?
N3 Os1 N1 96.46(10) . . ?
N5 Os1 N1 171.81(10) . . ?
N5 Os1 O2 91.74(9) . . ?
N5 Os1 N3 75.64(11) . . ?
N5 Os1 N6 89.81(10) . . ?
N5 Os1 N8 98.04(11) . . ?
N6 Os1 N1 94.59(10) . . ?
N6 Os1 O2 166.97(10) . . ?
N6 Os1 N3 106.43(10) . . ?
N6 Os1 N8 76.27(10) . . ?
N8 Os1 N1 89.72(10) . . ?
N8 Os1 N3 172.98(9) . . ?
C4 O1 H1 109.5 . . ?
C1 N1 Os1 117.3(2) . . ?
C1 N1 C5 119.0(3) . . ?
C5 N1 Os1 123.6(2) . . ?
N1 C1 H1A 118.3 . . ?
N1 C1 C2 123.4(3) . . ?
C2 C1 H1A 118.3 . . ?
C10 O2 Os1 121.19(18) . . ?
C7 N2 C6 120.1(3) . . ?
C1 C2 H2 120.5 . . ?
C3 C2 C1 119.0(3) . . ?
C3 C2 H2 120.5 . . ?
C11 N3 Os1 129.9(2) . . ?
C11 N3 C15 117.2(3) . . ?
C15 N3 Os1 112.6(2) . . ?
C2 C3 H3 120.3 . . ?
C2 C3 C4 119.4(3) . . ?
C4 C3 H3 120.3 . . ?
N5 N4 C15 111.1(3) . . ?
O1 C4 C3 117.6(3) . . ?
O1 C4 C5 122.7(3) . . ?
C3 C4 C5 119.7(3) . . ?
N4 N5 Os1 122.4(2) . . ?
N4 N5 C16 114.4(2) . . ?
C16 N5 Os1 123.3(2) . . ?
N1 C5 C4 119.4(3) . . ?
N1 C5 C6 120.5(3) . . ?
C4 C5 C6 120.1(3) . . ?
N7 N6 Os1 120.82(18) . . ?
N7 N6 C27 110.9(2) . . ?
C27 N6 Os1 128.1(2) . . ?
N2 C6 C5 114.4(3) . . ?
N2 C6 C10 121.2(3) . . ?
C10 C6 C5 124.3(3) . . ?
N6 N7 C28 111.5(3) . . ?
N2 C7 H7 118.8 . . ?
N2 C7 C8 122.4(3) . . ?
C8 C7 H7 118.8 . . ?
C28 N8 Os1 114.6(2) . . ?
C32 N8 Os1 127.6(2) . . ?
C32 N8 C28 117.8(3) . . ?
C7 C8 H8 120.8 . . ?
C9 C8 C7 118.3(3) . . ?
C9 C8 H8 120.8 . . ?
C8 C9 H9 119.8 . . ?
C8 C9 C10 120.3(3) . . ?
C10 C9 H9 119.8 . . ?
O2 C10 C6 123.7(3) . . ?
O2 C10 C9 118.6(3) . . ?
C9 C10 C6 117.7(3) . . ?
N3 C11 H11 118.9 . . ?
N3 C11 C12 122.1(3) . . ?
C12 C11 H11 118.9 . . ?
C11 C12 H12 120.0 . . ?
C11 C12 C13 119.9(3) . . ?
C13 C12 H12 120.0 . . ?
C12 C13 H13 120.7 . . ?
C14 C13 C12 118.6(3) . . ?
C14 C13 H13 120.7 . . ?
C13 C14 H14 120.6 . . ?
C13 C14 C15 118.7(3) . . ?
C15 C14 H14 120.6 . . ?
N3 C15 N4 116.7(3) . . ?
N3 C15 C14 123.4(3) . . ?
N4 C15 C14 119.8(3) . . ?
C17 C16 N5 119.3(3) . . ?
C17 C16 C21 121.6(3) . . ?
C21 C16 N5 119.1(3) . . ?
C16 C17 H17 120.5 . . ?
C16 C17 C18 119.0(3) . . ?
C18 C17 H17 120.5 . . ?
C17 C18 H18 120.0 . . ?
C19 C18 C17 120.0(3) . . ?
C19 C18 H18 120.0 . . ?
C18 C19 H19 119.8 . . ?
C20 C19 C18 120.5(4) . . ?
C20 C19 H19 119.8 . . ?
C19 C20 H20 119.3 . . ?
C19 C20 C21 121.4(3) . . ?
C21 C20 H20 119.3 . . ?
C16 C21 C20 117.5(3) . . ?
C16 C21 H21 121.2 . . ?
C20 C21 H21 121.2 . . ?
C23 C22 H22 120.6 . . ?
C27 C22 H22 120.6 . . ?
C27 C22 C23 118.9(3) . . ?
C22 C23 H23 119.7 . . ?
C24 C23 C22 120.7(3) . . ?
C24 C23 H23 119.7 . . ?
C23 C24 H24 120.0 . . ?
C23 C24 C25 119.9(3) . . ?
C25 C24 H24 120.0 . . ?
C24 C25 H25 119.8 . . ?
C26 C25 C24 120.5(3) . . ?
C26 C25 H25 119.8 . . ?
C25 C26 H26 120.6 . . ?
C25 C26 C27 118.7(3) . . ?
C27 C26 H26 120.6 . . ?
C22 C27 N6 117.6(3) . . ?
C22 C27 C26 121.3(3) . . ?
C26 C27 N6 121.2(3) . . ?
N7 C28 C29 120.7(3) . . ?
N8 C28 N7 116.7(3) . . ?
N8 C28 C29 122.6(3) . . ?
C28 C29 H29 120.9 . . ?
C30 C29 C28 118.1(3) . . ?
C30 C29 H29 120.9 . . ?
C29 C30 H30 120.1 . . ?
C31 C30 C29 119.8(3) . . ?
C31 C30 H30 120.1 . . ?
C30 C31 H31 120.1 . . ?
C32 C31 C30 119.9(3) . . ?
C32 C31 H31 120.1 . . ?
N8 C32 C31 121.8(3) . . ?
N8 C32 H32 119.1 . . ?
C31 C32 H32 119.1 . . ?
O2B Cl1B O4B 97.5(6) . . ?
O3B Cl1B O2B 117.1(7) . . ?
O3B Cl1B O4B 142.9(8) . . ?
O5B Cl1B O2B 107.9(8) . . ?
O5B Cl1B O3B 84.5(8) . . ?
O5B Cl1B O4B 97.8(8) . . ?
O5A Cl1A O4A 119.3(4) . . ?
O5A Cl1A O2A 112.7(5) . . ?
O3A Cl1A O4A 85.2(5) . . ?
O3A Cl1A O5A 109.3(5) . . ?
O3A Cl1A O2A 112.6(5) . . ?
O2A Cl1A O4A 114.4(5) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1 H1 N2 0.82 1.76 2.491(4) 148.0 .

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Os1 N1 C1 C2 -176.4(2) . . . . ?
Os1 N1 C5 C4 173.7(2) . . . . ?
Os1 N1 C5 C6 -7.3(4) . . . . ?
Os1 O2 C10 C6 41.0(4) . . . . ?
Os1 O2 C10 C9 -141.2(2) . . . . ?
Os1 N3 C11 C12 169.7(2) . . . . ?
Os1 N3 C15 N4 12.3(3) . . . . ?
Os1 N3 C15 C14 -172.3(2) . . . . ?
Os1 N5 C16 C17 104.2(3) . . . . ?
Os1 N5 C16 C21 -75.1(3) . . . . ?
Os1 N6 N7 C28 2.4(3) . . . . ?
Os1 N6 C27 C22 -39.4(4) . . . . ?
Os1 N6 C27 C26 141.0(3) . . . . ?
Os1 N8 C28 N7 0.6(3) . . . . ?
Os1 N8 C28 C29 179.1(2) . . . . ?
Os1 N8 C32 C31 -177.0(2) . . . . ?
O1 C4 C5 N1 -177.3(3) . . . . ?
O1 C4 C5 C6 3.7(5) . . . . ?
N1 C1 C2 C3 1.5(5) . . . . ?
N1 C5 C6 N2 165.1(3) . . . . ?
N1 C5 C6 C10 -18.8(4) . . . . ?
C1 N1 C5 C4 -2.2(4) . . . . ?
C1 N1 C5 C6 176.8(3) . . . . ?
C1 C2 C3 C4 -0.2(5) . . . . ?
N2 C6 C10 O2 177.6(3) . . . . ?
N2 C6 C10 C9 -0.1(4) . . . . ?
N2 C7 C8 C9 0.0(5) . . . . ?
C2 C3 C4 O1 178.5(3) . . . . ?
C2 C3 C4 C5 -2.1(5) . . . . ?
N3 C11 C12 C13 1.7(5) . . . . ?
C3 C4 C5 N1 3.4(5) . . . . ?
C3 C4 C5 C6 -175.6(3) . . . . ?
N4 N5 C16 C17 -74.7(4) . . . . ?
N4 N5 C16 C21 106.0(3) . . . . ?
C4 C5 C6 N2 -15.9(4) . . . . ?
C4 C5 C6 C10 160.2(3) . . . . ?
N5 N4 C15 N3 -4.8(4) . . . . ?
N5 N4 C15 C14 179.6(3) . . . . ?
N5 C16 C17 C18 -179.7(3) . . . . ?
N5 C16 C21 C20 -179.5(3) . . . . ?
C5 N1 C1 C2 -0.2(5) . . . . ?
C5 C6 C10 O2 1.7(5) . . . . ?
C5 C6 C10 C9 -176.0(3) . . . . ?
N6 N7 C28 N8 -1.9(4) . . . . ?
N6 N7 C28 C29 179.6(3) . . . . ?
C6 N2 C7 C8 -0.8(5) . . . . ?
N7 N6 C27 C22 145.8(3) . . . . ?
N7 N6 C27 C26 -33.9(4) . . . . ?
N7 C28 C29 C30 176.3(3) . . . . ?
C7 N2 C6 C5 177.1(3) . . . . ?
C7 N2 C6 C10 0.9(5) . . . . ?
C7 C8 C9 C10 0.8(5) . . . . ?
N8 C28 C29 C30 -2.1(5) . . . . ?
C8 C9 C10 O2 -178.5(3) . . . . ?
C8 C9 C10 C6 -0.7(5) . . . . ?
C11 N3 C15 N4 -174.2(2) . . . . ?
C11 N3 C15 C14 1.1(4) . . . . ?
C11 C12 C13 C14 0.4(5) . . . . ?
C12 C13 C14 C15 -1.7(5) . . . . ?
C13 C14 C15 N3 0.9(5) . . . . ?
C13 C14 C15 N4 176.1(3) . . . . ?
C15 N3 C11 C12 -2.5(4) . . . . ?
C15 N4 N5 Os1 -5.9(3) . . . . ?
C15 N4 N5 C16 173.0(2) . . . . ?
C16 C17 C18 C19 -0.7(5) . . . . ?
C17 C16 C21 C20 1.2(5) . . . . ?
C17 C18 C19 C20 1.2(6) . . . . ?
C18 C19 C20 C21 -0.5(6) . . . . ?
C19 C20 C21 C16 -0.7(6) . . . . ?
C21 C16 C17 C18 -0.5(5) . . . . ?
C22 C23 C24 C25 2.8(5) . . . . ?
C23 C22 C27 N6 -179.2(3) . . . . ?
C23 C22 C27 C26 0.4(5) . . . . ?
C23 C24 C25 C26 -0.9(5) . . . . ?
C24 C25 C26 C27 -1.2(5) . . . . ?
C25 C26 C27 N6 -178.9(3) . . . . ?
C25 C26 C27 C22 1.4(5) . . . . ?
C27 N6 N7 C28 177.6(2) . . . . ?
C27 C22 C23 C24 -2.6(5) . . . . ?
C28 N8 C32 C31 0.2(4) . . . . ?
C28 C29 C30 C31 1.1(5) . . . . ?
C29 C30 C31 C32 0.5(5) . . . . ?
C30 C31 C32 N8 -1.2(5) . . . . ?
C32 N8 C28 N7 -177.0(3) . . . . ?
C32 N8 C28 C29 1.5(4) . . . . ?

# SQUEEZE RESULTS
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.500 0.500 0.000 213 73 ' '

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_5a_ClO4_2
_database_code_depnum_ccdc_archive 'CCDC 1420108'
_audit_update_record             
;
2015-12-29 deposited with the CCDC.
2016-02-09 downloaded from the CCDC.
;
_audit_creation_date             2015-12-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_shelxl_version_number           2012-9
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C54 H42 N14 O2 Os2, 2(Cl O4), C H2 Cl2'
_chemical_formula_sum            'C55 H44 Cl4 N14 O10 Os2'
_chemical_formula_weight         1583.24
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Os Os -1.2165 7.6030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'I 1 2/a 1'
_space_group_name_Hall           '-I 2ya'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   25.706(8)
_cell_length_b                   14.289(4)
_cell_length_c                   35.063(9)
_cell_angle_alpha                90
_cell_angle_beta                 103.528(18)
_cell_angle_gamma                90
_cell_volume                     12522(6)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    5320
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.9
_cell_measurement_theta_min      2.9
_shelx_estimated_absorpt_T_max   0.565
_shelx_estimated_absorpt_T_min   0.292
_exptl_absorpt_coefficient_mu    4.291
_exptl_absorpt_correction_T_max  0.5654
_exptl_absorpt_correction_T_min  0.2924
_exptl_absorpt_correction_type   Numerical
_exptl_absorpt_process_details   
'(a) Busing, W. R.; Levy, H. A. Acta Crystallogr. 1957, 10, 180-182. (b) Coppens, P.; Leiserowitz, L.; Rabinovich, D. Acta Crystallogr. 1965, 18, 1035-1038'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.680
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             6176
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.15
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0666
_diffrn_reflns_av_unetI/netI     0.0608
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            46277
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         3.045
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku Saturn724+ (4x4 bin mode)'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9578
_reflns_number_total             11006
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.1 b24 (Rigaku, 2012)'
_computing_data_collection       'CrystalClear-SM Expert 2.1 b24 (Rigaku, 2012)'
_computing_data_reduction        'CrystalClear-SM Expert 2.1 b24 (Rigaku, 2012)'
_computing_molecular_graphics    ORTEP-3
_computing_publication_material  ORTEP-3
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_refine_diff_density_max         1.951
_refine_diff_density_min         -1.602
_refine_diff_density_rms         0.168
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.128
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     766
_refine_ls_number_reflns         11006
_refine_ls_number_restraints     41
_refine_ls_R_factor_all          0.0629
_refine_ls_R_factor_gt           0.0534
_refine_ls_restrained_S_all      1.155
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0367P)²+174.7466P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1171
_refine_ls_wR_factor_ref         0.1241
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 Cl2-O7
 1.42 with sigma of 0.02
 Cl2-O8
 1.42 with sigma of 0.02
 Cl2-O10
 1.42 with sigma of 0.02
 Cl2-O9
 1.42 with sigma of 0.02
 O7-O8
 2.35 with sigma of 0.04
 O7-O9
 2.35 with sigma of 0.04
 O7-O10
 2.35 with sigma of 0.04
 O7-O8
 2.35 with sigma of 0.04
 O9-O10
 2.35 with sigma of 0.04
 O8-O10
 2.35 with sigma of 0.04
 O8-O9
 2.35 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
Uanis(O7) \\sim Ueq, Uanis(O8) \\sim Ueq, Uanis(O9) \\sim Ueq, Uanis(O10) \\sim
Ueq, Uanis(Cl2) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of
0.02
4.a Secondary CH2 refined with riding coordinates:
 C55(H55A,H55B)
4.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C7(H7), C8(H8), C9(H9), C10(H10), C11(H11),
 C12(H12), C13(H13), C14(H14), C15(H15), C16(H16), C18(H18), C19(H19), C20(H20),
  C21(H21), C23(H23), C24(H24), C25(H25), C28(H28), C29(H29), C30(H30),
 C31(H31), C34(H34), C35(H35), C36(H36), C37(H37), C38(H38), C39(H39), C40(H40),
  C41(H41), C42(H42), C43(H43), C46(H46), C47(H47), C48(H48), C49(H49),
 C50(H50), C51(H51), C52(H52)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Os1 Os 0.78674(2) 0.71384(2) 0.39097(2) 0.02509(10) Uani 1 1 d . . . . .
Cl1 Cl 0.73569(10) 0.12590(18) 0.30783(7) 0.0492(6) Uani 1 1 d . . . . .
O1 O 0.57219(19) 0.6461(4) 0.33054(16) 0.0289(13) Uani 1 1 d . . . . .
N1 N 0.8012(2) 0.5888(5) 0.36649(17) 0.0270(15) Uani 1 1 d . . . . .
C1 C 0.7730(3) 0.5068(6) 0.3627(2) 0.031(2) Uani 1 1 d . . . . .
H1 H 0.7461 0.4988 0.3769 0.037 Uiso 1 1 calc R . . . .
Os2 Os 0.58054(2) 0.51627(2) 0.30870(2) 0.02496(10) Uani 1 1 d . . . . .
Cl2 Cl 0.9790(3) 0.2408(6) 0.4542(3) 0.198(3) Uani 1 1 d D U . . .
O2 O 0.75258(19) 0.7551(4) 0.33432(14) 0.0230(11) Uani 1 1 d . . . . .
N2 N 0.8712(3) 0.6775(5) 0.35183(18) 0.0317(16) Uani 1 1 d . . . . .
C2 C 0.7827(4) 0.4347(7) 0.3385(3) 0.041(2) Uani 1 1 d . . . . .
H2 H 0.7615 0.3794 0.3355 0.050 Uiso 1 1 calc R . . . .
Cl3 Cl 0.38405(10) 0.3196(2) 0.24931(9) 0.0633(8) Uani 1 1 d . . . . .
O3 O 0.6981(3) 0.1203(6) 0.3338(3) 0.078(3) Uani 1 1 d . . . . .
N3 N 0.8562(2) 0.7339(5) 0.37655(18) 0.0285(16) Uani 1 1 d . . . . .
C3 C 0.8238(3) 0.4440(7) 0.3184(3) 0.039(2) Uani 1 1 d . . . . .
H3 H 0.8313 0.3950 0.3021 0.047 Uiso 1 1 calc R . . . .
Cl4 Cl 0.36936(11) 0.4095(2) 0.17235(10) 0.0731(9) Uani 1 1 d . . . . .
O4 O 0.7031(4) 0.1174(7) 0.2692(3) 0.093(3) Uani 1 1 d . . . . .
N4 N 0.8170(3) 0.6954(6) 0.4484(2) 0.0378(18) Uani 1 1 d . . . . .
C4 C 0.8531(3) 0.5260(6) 0.3228(2) 0.033(2) Uani 1 1 d . . . . .
H4 H 0.8808 0.5346 0.3094 0.039 Uiso 1 1 calc R . . . .
O5 O 0.7725(3) 0.0485(6) 0.3172(2) 0.070(2) Uani 1 1 d . . . . .
N5 N 0.8190(3) 0.7659(6) 0.4731(2) 0.0384(18) Uani 1 1 d . . . . .
C5 C 0.8415(3) 0.5955(6) 0.3471(2) 0.0287(18) Uani 1 1 d . . . . .
N6 N 0.7820(2) 0.8420(5) 0.41399(19) 0.0314(16) Uani 1 1 d . . . . .
O6 O 0.7641(3) 0.2125(6) 0.3153(3) 0.087(3) Uani 1 1 d . . . . .
C6 C 0.8844(3) 0.8219(7) 0.3815(2) 0.0315(19) Uani 1 1 d . . . . .
N7 N 0.7043(2) 0.6961(5) 0.39172(17) 0.0252(15) Uani 1 1 d . . . . .
C7 C 0.8838(4) 0.8772(7) 0.3492(3) 0.042(2) Uani 1 1 d . . . . .
H7 H 0.8683 0.8547 0.3236 0.050 Uiso 1 1 calc R . . . .
O7 O 0.9235(7) 0.1976(19) 0.4417(8) 0.316(13) Uani 1 1 d D U . . .
N8 N 0.5284(2) 0.5707(5) 0.25954(18) 0.0254(15) Uani 1 1 d . . . . .
C8 C 0.9061(4) 0.9658(8) 0.3543(3) 0.053(3) Uani 1 1 d . . . . .
H8 H 0.9044 1.0054 0.3323 0.064 Uiso 1 1 calc R . . . .
O8 O 1.0216(8) 0.1779(17) 0.4516(8) 0.321(13) Uani 1 1 d D U . . .
C9 C 0.9307(5) 0.9966(9) 0.3915(4) 0.069(4) Uani 1 1 d . . . . .
H9 H 0.9471 1.0565 0.3951 0.083 Uiso 1 1 calc R . . . .
N9 N 0.4667(2) 0.5323(5) 0.2977(2) 0.0319(17) Uani 1 1 d . . . . .
O9 O 0.9881(8) 0.2586(16) 0.4944(4) 0.231(8) Uani 1 1 d D U . . .
N10 N 0.5087(3) 0.4911(5) 0.3185(2) 0.0302(16) Uani 1 1 d . . . . .
C10 C 0.9313(4) 0.9390(10) 0.4238(3) 0.067(4) Uani 1 1 d . . . . .
H10 H 0.9481 0.9607 0.4493 0.080 Uiso 1 1 calc R . . . .
O10 O 0.9708(14) 0.3204(19) 0.4281(9) 0.44(2) Uani 1 1 d D U . . .
N11 N 0.5994(2) 0.3934(5) 0.2891(2) 0.0282(15) Uani 1 1 d . . . . .
C11 C 0.9084(4) 0.8524(9) 0.4195(3) 0.054(3) Uani 1 1 d . . . . .
H11 H 0.9086 0.8140 0.4416 0.065 Uiso 1 1 calc R . . . .
N12 N 0.6384(3) 0.3417(5) 0.3108(2) 0.0343(17) Uani 1 1 d . . . . .
C12 C 0.8950(4) 0.6206(9) 0.4907(2) 0.056(3) Uani 1 1 d . . . . .
H12 H 0.9110 0.6803 0.4966 0.067 Uiso 1 1 calc R . . . .
N13 N 0.6270(3) 0.4535(5) 0.3577(2) 0.0331(17) Uani 1 1 d . . . . .
C13 C 0.9216(5) 0.5397(13) 0.5058(3) 0.077(5) Uani 1 1 d . . . . .
H13 H 0.9567 0.5435 0.5221 0.092 Uiso 1 1 calc R . . . .
N14 N 0.6519(2) 0.5762(4) 0.29852(16) 0.0195(13) Uani 1 1 d . . . . .
C14 C 0.8976(7) 0.4542(14) 0.4973(4) 0.097(6) Uani 1 1 d . . . . .
H14 H 0.9162 0.3994 0.5081 0.116 Uiso 1 1 calc R . . . .
C15 C 0.8462(6) 0.4463(9) 0.4731(3) 0.073(4) Uani 1 1 d . . . . .
H15 H 0.8299 0.3867 0.4672 0.088 Uiso 1 1 calc R . . . .
C16 C 0.8197(5) 0.5275(9) 0.4578(3) 0.061(3) Uani 1 1 d . . . . .
H16 H 0.7847 0.5239 0.4413 0.074 Uiso 1 1 calc R . . . .
C17 C 0.8435(4) 0.6114(8) 0.4663(3) 0.047(3) Uani 1 1 d . . . . .
C18 C 0.7668(4) 0.9241(7) 0.3947(2) 0.040(2) Uani 1 1 d . . . . .
H18 H 0.7556 0.9235 0.3669 0.048 Uiso 1 1 calc R . . . .
C19 C 0.7672(5) 1.0076(8) 0.4142(3) 0.065(3) Uani 1 1 d . . . . .
H19 H 0.7567 1.0636 0.3999 0.078 Uiso 1 1 calc R . . . .
C20 C 0.7833(5) 1.0095(9) 0.4552(3) 0.067(3) Uani 1 1 d . . . . .
H20 H 0.7825 1.0665 0.4689 0.080 Uiso 1 1 calc R . . . .
C21 C 0.8000(4) 0.9301(8) 0.4750(3) 0.052(3) Uani 1 1 d . . . . .
H21 H 0.8118 0.9305 0.5027 0.062 Uiso 1 1 calc R . . . .
C22 C 0.7997(3) 0.8480(7) 0.4540(2) 0.036(2) Uani 1 1 d . . . . .
C23 C 0.6892(3) 0.7231(6) 0.4242(2) 0.0306(19) Uani 1 1 d . . . . .
H23 H 0.7163 0.7342 0.4474 0.037 Uiso 1 1 calc R . . . .
C24 C 0.6365(3) 0.7356(7) 0.4259(2) 0.034(2) Uani 1 1 d . . . . .
H24 H 0.6279 0.7584 0.4491 0.041 Uiso 1 1 calc R . . . .
C25 C 0.5967(3) 0.7147(6) 0.3935(2) 0.034(2) Uani 1 1 d . . . . .
H25 H 0.5603 0.7262 0.3935 0.041 Uiso 1 1 calc R . . . .
C26 C 0.6101(3) 0.6762(6) 0.3604(2) 0.0249(17) Uani 1 1 d . . . . .
C27 C 0.6653(3) 0.6712(6) 0.3595(2) 0.0239(17) Uani 1 1 d . . . . .
C28 C 0.5377(3) 0.6037(6) 0.2264(2) 0.0312(19) Uani 1 1 d . . . . .
H28 H 0.5734 0.6029 0.2232 0.037 Uiso 1 1 calc R . . . .
C29 C 0.4976(3) 0.6393(7) 0.1962(3) 0.038(2) Uani 1 1 d . . . . .
H29 H 0.5054 0.6602 0.1724 0.046 Uiso 1 1 calc R . . . .
C30 C 0.4450(3) 0.6438(7) 0.2016(3) 0.042(2) Uani 1 1 d . . . . .
H30 H 0.4170 0.6688 0.1816 0.051 Uiso 1 1 calc R . . . .
C31 C 0.4345(3) 0.6115(6) 0.2363(3) 0.036(2) Uani 1 1 d . . . . .
H31 H 0.3994 0.6144 0.2406 0.043 Uiso 1 1 calc R . . . .
C32 C 0.4765(3) 0.5748(6) 0.2647(2) 0.0298(19) Uani 1 1 d . . . . .
C33 C 0.5002(3) 0.4474(7) 0.3537(2) 0.035(2) Uani 1 1 d . . . . .
C34 C 0.4746(3) 0.4957(8) 0.3780(3) 0.044(3) Uani 1 1 d . . . . .
H34 H 0.4612 0.5569 0.3710 0.053 Uiso 1 1 calc R . . . .
C35 C 0.4682(4) 0.4554(10) 0.4125(3) 0.057(3) Uani 1 1 d . . . . .
H35 H 0.4508 0.4887 0.4295 0.068 Uiso 1 1 calc R . . . .
C36 C 0.4875(4) 0.3663(12) 0.4220(3) 0.071(4) Uani 1 1 d . . . . .
H36 H 0.4829 0.3382 0.4456 0.085 Uiso 1 1 calc R . . . .
C37 C 0.5138(4) 0.3161(10) 0.3977(3) 0.062(3) Uani 1 1 d . . . . .
H37 H 0.5269 0.2547 0.4045 0.075 Uiso 1 1 calc R . . . .
C38 C 0.5203(4) 0.3586(7) 0.3631(3) 0.045(2) Uani 1 1 d . . . . .
H38 H 0.5385 0.3267 0.3463 0.054 Uiso 1 1 calc R . . . .
C39 C 0.5282(3) 0.3569(7) 0.2313(3) 0.038(2) Uani 1 1 d . . . . .
H39 H 0.5029 0.3818 0.2445 0.046 Uiso 1 1 calc R . . . .
C40 C 0.5107(4) 0.3222(6) 0.1940(3) 0.043(2) Uani 1 1 d . . . . .
H40 H 0.4736 0.3209 0.1818 0.051 Uiso 1 1 calc R . . . .
C41 C 0.5484(4) 0.2888(6) 0.1742(3) 0.045(2) Uani 1 1 d . . . . .
H41 H 0.5370 0.2666 0.1480 0.054 Uiso 1 1 calc R . . . .
C42 C 0.6024(4) 0.2881(6) 0.1929(3) 0.039(2) Uani 1 1 d . . . . .
H42 H 0.6278 0.2653 0.1793 0.047 Uiso 1 1 calc R . . . .
C43 C 0.6197(3) 0.3198(6) 0.2306(3) 0.0321(19) Uani 1 1 d . . . . .
H43 H 0.6565 0.3172 0.2435 0.039 Uiso 1 1 calc R . . . .
C44 C 0.5818(3) 0.3564(5) 0.2500(2) 0.0281(18) Uani 1 1 d . . . . .
C45 C 0.6514(3) 0.3738(7) 0.3488(3) 0.039(2) Uani 1 1 d . . . . .
C46 C 0.6875(4) 0.3228(8) 0.3771(3) 0.056(3) Uani 1 1 d . . . . .
H46 H 0.7054 0.2696 0.3701 0.067 Uiso 1 1 calc R . . . .
C47 C 0.6964(5) 0.3526(9) 0.4157(3) 0.067(4) Uani 1 1 d . . . . .
H47 H 0.7216 0.3206 0.4356 0.081 Uiso 1 1 calc R . . . .
C48 C 0.6687(4) 0.4290(9) 0.4255(3) 0.055(3) Uani 1 1 d . . . . .
H48 H 0.6737 0.4477 0.4522 0.066 Uiso 1 1 calc R . . . .
C49 C 0.6345(4) 0.4766(7) 0.3969(3) 0.042(2) Uani 1 1 d . . . . .
H49 H 0.6150 0.5277 0.4039 0.050 Uiso 1 1 calc R . . . .
C50 C 0.6678(3) 0.5492(6) 0.2663(2) 0.0239(17) Uani 1 1 d . . . . .
H50 H 0.6481 0.5013 0.2504 0.029 Uiso 1 1 calc R . . . .
C51 C 0.7115(3) 0.5878(6) 0.2551(2) 0.0258(18) Uani 1 1 d . . . . .
H51 H 0.7218 0.5668 0.2322 0.031 Uiso 1 1 calc R . . . .
C52 C 0.7400(3) 0.6586(5) 0.2785(2) 0.0219(16) Uani 1 1 d . . . . .
H52 H 0.7699 0.6870 0.2714 0.026 Uiso 1 1 calc R . . . .
C53 C 0.7248(3) 0.6875(5) 0.3123(2) 0.0199(16) Uani 1 1 d . . . . .
C54 C 0.6808(3) 0.6437(6) 0.3226(2) 0.0230(16) Uani 1 1 d . . . . .
C55 C 0.3435(4) 0.3974(8) 0.2145(3) 0.055(3) Uani 1 1 d . . . . .
H55A H 0.3066 0.3727 0.2068 0.066 Uiso 1 1 calc R . . . .
H55B H 0.3422 0.4595 0.2268 0.066 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Os1 N1 2.053(7) . ?
Os1 O2 2.061(5) . ?
Os1 N3 1.988(6) . ?
Os1 N4 1.998(7) . ?
Os1 N6 2.017(7) . ?
Os1 N7 2.141(6) . ?
Cl1 O3 1.475(8) . ?
Cl1 O4 1.422(8) . ?
Cl1 O5 1.442(7) . ?
Cl1 O6 1.430(8) . ?
O1 Os2 2.038(6) . ?
O1 C26 1.324(9) . ?
N1 C1 1.367(11) . ?
N1 C5 1.370(10) . ?
C1 H1 0.9500 . ?
C1 C2 1.394(12) . ?
Os2 N8 2.072(6) . ?
Os2 N10 1.990(6) . ?
Os2 N11 1.987(7) . ?
Os2 N13 2.055(7) . ?
Os2 N14 2.128(6) . ?
Cl2 O7 1.521(14) . ?
Cl2 O8 1.436(14) . ?
Cl2 O9 1.396(12) . ?
Cl2 O10 1.446(16) . ?
O2 C53 1.335(9) . ?
N2 N3 1.306(9) . ?
N2 C5 1.387(11) . ?
C2 H2 0.9500 . ?
C2 C3 1.409(12) . ?
Cl3 C55 1.793(12) . ?
N3 C6 1.442(11) . ?
C3 H3 0.9500 . ?
C3 C4 1.382(13) . ?
Cl4 C55 1.764(11) . ?
N4 N5 1.324(10) . ?
N4 C17 1.448(12) . ?
C4 H4 0.9500 . ?
C4 C5 1.385(12) . ?
N5 C22 1.384(12) . ?
N6 C18 1.364(11) . ?
N6 C22 1.373(10) . ?
C6 C7 1.377(12) . ?
C6 C11 1.400(12) . ?
N7 C23 1.344(10) . ?
N7 C27 1.372(9) . ?
C7 H7 0.9500 . ?
C7 C8 1.383(14) . ?
N8 C28 1.326(10) . ?
N8 C32 1.388(10) . ?
C8 H8 0.9500 . ?
C8 C9 1.381(15) . ?
C9 H9 0.9500 . ?
C9 C10 1.397(17) . ?
N9 N10 1.293(9) . ?
N9 C32 1.383(10) . ?
N10 C33 1.443(11) . ?
C10 H10 0.9500 . ?
C10 C11 1.364(16) . ?
N11 N12 1.332(9) . ?
N11 C44 1.438(10) . ?
C11 H11 0.9500 . ?
N12 C45 1.373(11) . ?
C12 H12 0.9500 . ?
C12 C13 1.384(16) . ?
C12 C17 1.402(13) . ?
N13 C45 1.371(12) . ?
N13 C49 1.380(11) . ?
C13 H13 0.9500 . ?
C13 C14 1.37(2) . ?
N14 C50 1.345(9) . ?
N14 C54 1.379(10) . ?
C14 H14 0.9500 . ?
C14 C15 1.40(2) . ?
C15 H15 0.9500 . ?
C15 C16 1.389(15) . ?
C16 H16 0.9500 . ?
C16 C17 1.349(16) . ?
C18 H18 0.9500 . ?
C18 C19 1.372(14) . ?
C19 H19 0.9500 . ?
C19 C20 1.400(15) . ?
C20 H20 0.9500 . ?
C20 C21 1.347(15) . ?
C21 H21 0.9500 . ?
C21 C22 1.383(13) . ?
C23 H23 0.9500 . ?
C23 C24 1.383(11) . ?
C24 H24 0.9500 . ?
C24 C25 1.373(12) . ?
C25 H25 0.9500 . ?
C25 C26 1.398(11) . ?
C26 C27 1.427(10) . ?
C27 C54 1.492(10) . ?
C28 H28 0.9500 . ?
C28 C29 1.391(11) . ?
C29 H29 0.9500 . ?
C29 C30 1.409(12) . ?
C30 H30 0.9500 . ?
C30 C31 1.385(13) . ?
C31 H31 0.9500 . ?
C31 C32 1.390(12) . ?
C33 C34 1.377(12) . ?
C33 C38 1.380(14) . ?
C34 H34 0.9500 . ?
C34 C35 1.386(14) . ?
C35 H35 0.9500 . ?
C35 C36 1.379(18) . ?
C36 H36 0.9500 . ?
C36 C37 1.403(17) . ?
C37 H37 0.9500 . ?
C37 C38 1.401(13) . ?
C38 H38 0.9500 . ?
C39 H39 0.9500 . ?
C39 C40 1.372(13) . ?
C39 C44 1.381(11) . ?
C40 H40 0.9500 . ?
C40 C41 1.400(13) . ?
C41 H41 0.9500 . ?
C41 C42 1.391(13) . ?
C42 H42 0.9500 . ?
C42 C43 1.369(12) . ?
C43 H43 0.9500 . ?
C43 C44 1.413(11) . ?
C45 C46 1.396(13) . ?
C46 H46 0.9500 . ?
C46 C47 1.388(16) . ?
C47 H47 0.9500 . ?
C47 C48 1.391(16) . ?
C48 H48 0.9500 . ?
C48 C49 1.353(13) . ?
C49 H49 0.9500 . ?
C50 H50 0.9500 . ?
C50 C51 1.390(10) . ?
C51 H51 0.9500 . ?
C51 C52 1.397(11) . ?
C52 H52 0.9500 . ?
C52 C53 1.393(10) . ?
C53 C54 1.412(10) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Os1 O2 85.6(2) . . ?
N1 Os1 N7 100.3(3) . . ?
O2 Os1 N7 81.1(2) . . ?
N3 Os1 N1 76.0(3) . . ?
N3 Os1 O2 85.4(2) . . ?
N3 Os1 N4 96.5(3) . . ?
N3 Os1 N6 96.5(3) . . ?
N3 Os1 N7 166.2(2) . . ?
N4 Os1 N1 103.9(3) . . ?
N4 Os1 O2 170.5(3) . . ?
N4 Os1 N6 76.3(3) . . ?
N4 Os1 N7 97.2(2) . . ?
N6 Os1 N1 172.5(3) . . ?
N6 Os1 O2 94.2(2) . . ?
N6 Os1 N7 87.1(3) . . ?
O4 Cl1 O3 105.0(6) . . ?
O4 Cl1 O5 111.1(5) . . ?
O4 Cl1 O6 114.2(6) . . ?
O5 Cl1 O3 107.9(5) . . ?
O6 Cl1 O3 108.3(5) . . ?
O6 Cl1 O5 110.0(5) . . ?
C26 O1 Os2 118.0(5) . . ?
C1 N1 Os1 130.0(5) . . ?
C1 N1 C5 117.1(7) . . ?
C5 N1 Os1 112.3(6) . . ?
N1 C1 H1 119.0 . . ?
N1 C1 C2 121.9(8) . . ?
C2 C1 H1 119.0 . . ?
O1 Os2 N8 82.3(2) . . ?
O1 Os2 N13 100.0(3) . . ?
O1 Os2 N14 82.4(2) . . ?
N8 Os2 N14 97.2(2) . . ?
N10 Os2 O1 85.1(2) . . ?
N10 Os2 N8 76.4(3) . . ?
N10 Os2 N13 99.1(3) . . ?
N10 Os2 N14 166.7(3) . . ?
N11 Os2 O1 172.1(2) . . ?
N11 Os2 N8 101.9(3) . . ?
N11 Os2 N10 102.3(3) . . ?
N11 Os2 N13 76.3(3) . . ?
N11 Os2 N14 90.4(2) . . ?
N13 Os2 N8 174.8(3) . . ?
N13 Os2 N14 87.8(2) . . ?
O8 Cl2 O7 113.9(14) . . ?
O8 Cl2 O10 116.9(17) . . ?
O9 Cl2 O7 106.9(13) . . ?
O9 Cl2 O8 103.2(15) . . ?
O9 Cl2 O10 117.5(17) . . ?
O10 Cl2 O7 98.5(16) . . ?
C53 O2 Os1 113.7(4) . . ?
N3 N2 C5 111.1(6) . . ?
C1 C2 H2 120.1 . . ?
C1 C2 C3 119.7(9) . . ?
C3 C2 H2 120.1 . . ?
N2 N3 Os1 120.2(5) . . ?
N2 N3 C6 113.6(6) . . ?
C6 N3 Os1 123.5(5) . . ?
C2 C3 H3 120.7 . . ?
C4 C3 C2 118.5(9) . . ?
C4 C3 H3 120.7 . . ?
N5 N4 Os1 120.4(6) . . ?
N5 N4 C17 113.8(7) . . ?
C17 N4 Os1 125.4(6) . . ?
C3 C4 H4 120.4 . . ?
C3 C4 C5 119.2(8) . . ?
C5 C4 H4 120.4 . . ?
N4 N5 C22 111.9(7) . . ?
N1 C5 N2 117.3(7) . . ?
N1 C5 C4 123.5(8) . . ?
C4 C5 N2 119.2(7) . . ?
C18 N6 Os1 128.3(6) . . ?
C18 N6 C22 116.1(8) . . ?
C22 N6 Os1 115.4(6) . . ?
C7 C6 N3 119.6(7) . . ?
C7 C6 C11 121.4(9) . . ?
C11 C6 N3 118.9(8) . . ?
C23 N7 Os1 117.3(5) . . ?
C23 N7 C27 118.3(6) . . ?
C27 N7 Os1 123.8(5) . . ?
C6 C7 H7 120.2 . . ?
C6 C7 C8 119.6(9) . . ?
C8 C7 H7 120.2 . . ?
C28 N8 Os2 130.4(5) . . ?
C28 N8 C32 118.3(7) . . ?
C32 N8 Os2 111.2(5) . . ?
C7 C8 H8 120.1 . . ?
C9 C8 C7 119.9(10) . . ?
C9 C8 H8 120.1 . . ?
C8 C9 H9 120.2 . . ?
C8 C9 C10 119.6(11) . . ?
C10 C9 H9 120.2 . . ?
N10 N9 C32 112.4(6) . . ?
N9 N10 Os2 120.3(5) . . ?
N9 N10 C33 114.0(6) . . ?
C33 N10 Os2 123.9(5) . . ?
C9 C10 H10 119.3 . . ?
C11 C10 C9 121.4(10) . . ?
C11 C10 H10 119.3 . . ?
N12 N11 Os2 120.2(5) . . ?
N12 N11 C44 111.6(7) . . ?
C44 N11 Os2 127.3(5) . . ?
C6 C11 H11 121.0 . . ?
C10 C11 C6 118.1(10) . . ?
C10 C11 H11 121.0 . . ?
N11 N12 C45 110.4(7) . . ?
C13 C12 H12 121.1 . . ?
C13 C12 C17 117.8(13) . . ?
C17 C12 H12 121.1 . . ?
C45 N13 Os2 112.2(5) . . ?
C45 N13 C49 117.4(8) . . ?
C49 N13 Os2 130.3(6) . . ?
C12 C13 H13 119.8 . . ?
C14 C13 C12 120.3(13) . . ?
C14 C13 H13 119.8 . . ?
C50 N14 Os2 117.9(5) . . ?
C50 N14 C54 119.2(6) . . ?
C54 N14 Os2 122.8(5) . . ?
C13 C14 H14 119.4 . . ?
C13 C14 C15 121.2(13) . . ?
C15 C14 H14 119.4 . . ?
C14 C15 H15 120.8 . . ?
C16 C15 C14 118.4(14) . . ?
C16 C15 H15 120.8 . . ?
C15 C16 H16 120.0 . . ?
C17 C16 C15 120.0(12) . . ?
C17 C16 H16 120.0 . . ?
C12 C17 N4 117.9(11) . . ?
C16 C17 N4 119.8(9) . . ?
C16 C17 C12 122.2(10) . . ?
N6 C18 H18 118.9 . . ?
N6 C18 C19 122.2(8) . . ?
C19 C18 H18 118.9 . . ?
C18 C19 H19 120.2 . . ?
C18 C19 C20 119.6(11) . . ?
C20 C19 H19 120.2 . . ?
C19 C20 H20 120.2 . . ?
C21 C20 C19 119.6(11) . . ?
C21 C20 H20 120.2 . . ?
C20 C21 H21 120.7 . . ?
C20 C21 C22 118.6(9) . . ?
C22 C21 H21 120.7 . . ?
N6 C22 N5 116.0(8) . . ?
N6 C22 C21 123.7(9) . . ?
C21 C22 N5 120.3(8) . . ?
N7 C23 H23 118.2 . . ?
N7 C23 C24 123.5(7) . . ?
C24 C23 H23 118.2 . . ?
C23 C24 H24 120.5 . . ?
C25 C24 C23 119.1(7) . . ?
C25 C24 H24 120.5 . . ?
C24 C25 H25 120.3 . . ?
C24 C25 C26 119.4(7) . . ?
C26 C25 H25 120.3 . . ?
O1 C26 C25 120.3(7) . . ?
O1 C26 C27 121.1(7) . . ?
C25 C26 C27 118.6(7) . . ?
N7 C27 C26 120.5(6) . . ?
N7 C27 C54 119.3(6) . . ?
C26 C27 C54 120.2(6) . . ?
N8 C28 H28 118.5 . . ?
N8 C28 C29 122.9(8) . . ?
C29 C28 H28 118.5 . . ?
C28 C29 H29 120.7 . . ?
C28 C29 C30 118.5(8) . . ?
C30 C29 H29 120.7 . . ?
C29 C30 H30 120.2 . . ?
C31 C30 C29 119.6(8) . . ?
C31 C30 H30 120.2 . . ?
C30 C31 H31 120.8 . . ?
C30 C31 C32 118.4(8) . . ?
C32 C31 H31 120.8 . . ?
N8 C32 C31 122.2(8) . . ?
N9 C32 N8 117.3(7) . . ?
N9 C32 C31 120.2(7) . . ?
C34 C33 N10 120.0(9) . . ?
C34 C33 C38 121.3(9) . . ?
C38 C33 N10 118.6(8) . . ?
C33 C34 H34 119.9 . . ?
C33 C34 C35 120.2(11) . . ?
C35 C34 H34 119.9 . . ?
C34 C35 H35 120.5 . . ?
C36 C35 C34 119.1(11) . . ?
C36 C35 H35 120.5 . . ?
C35 C36 H36 119.3 . . ?
C35 C36 C37 121.5(11) . . ?
C37 C36 H36 119.3 . . ?
C36 C37 H37 120.7 . . ?
C38 C37 C36 118.5(12) . . ?
C38 C37 H37 120.7 . . ?
C33 C38 C37 119.4(10) . . ?
C33 C38 H38 120.3 . . ?
C37 C38 H38 120.3 . . ?
C40 C39 H39 119.4 . . ?
C40 C39 C44 121.3(8) . . ?
C44 C39 H39 119.4 . . ?
C39 C40 H40 120.5 . . ?
C39 C40 C41 119.0(8) . . ?
C41 C40 H40 120.5 . . ?
C40 C41 H41 120.0 . . ?
C42 C41 C40 119.9(9) . . ?
C42 C41 H41 120.0 . . ?
C41 C42 H42 119.5 . . ?
C43 C42 C41 121.0(9) . . ?
C43 C42 H42 119.5 . . ?
C42 C43 H43 120.5 . . ?
C42 C43 C44 119.0(8) . . ?
C44 C43 H43 120.5 . . ?
C39 C44 N11 120.6(7) . . ?
C39 C44 C43 119.7(8) . . ?
C43 C44 N11 119.7(7) . . ?
N12 C45 C46 119.0(9) . . ?
N13 C45 N12 118.6(7) . . ?
N13 C45 C46 122.4(9) . . ?
C45 C46 H46 121.2 . . ?
C47 C46 C45 117.7(11) . . ?
C47 C46 H46 121.2 . . ?
C46 C47 H47 119.8 . . ?
C46 C47 C48 120.3(10) . . ?
C48 C47 H47 119.8 . . ?
C47 C48 H48 120.3 . . ?
C49 C48 C47 119.5(10) . . ?
C49 C48 H48 120.3 . . ?
N13 C49 H49 118.8 . . ?
C48 C49 N13 122.3(10) . . ?
C48 C49 H49 118.8 . . ?
N14 C50 H50 118.4 . . ?
N14 C50 C51 123.3(7) . . ?
C51 C50 H50 118.4 . . ?
C50 C51 H51 121.0 . . ?
C50 C51 C52 118.0(7) . . ?
C52 C51 H51 121.0 . . ?
C51 C52 H52 120.0 . . ?
C53 C52 C51 120.1(7) . . ?
C53 C52 H52 120.0 . . ?
O2 C53 C52 119.2(6) . . ?
O2 C53 C54 121.6(6) . . ?
C52 C53 C54 119.2(7) . . ?
N14 C54 C27 119.9(6) . . ?
N14 C54 C53 120.1(6) . . ?
C53 C54 C27 119.9(7) . . ?
Cl3 C55 H55A 109.4 . . ?
Cl3 C55 H55B 109.4 . . ?
Cl4 C55 Cl3 111.0(5) . . ?
Cl4 C55 H55A 109.4 . . ?
Cl4 C55 H55B 109.4 . . ?
H55A C55 H55B 108.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Os1 N1 C1 C2 167.1(6) . . . . ?
Os1 N1 C5 N2 9.6(8) . . . . ?
Os1 N1 C5 C4 -169.0(6) . . . . ?
Os1 O2 C53 C52 -119.7(6) . . . . ?
Os1 O2 C53 C54 59.3(8) . . . . ?
Os1 N3 C6 C7 -104.5(8) . . . . ?
Os1 N3 C6 C11 70.6(10) . . . . ?
Os1 N4 N5 C22 -1.7(9) . . . . ?
Os1 N4 C17 C12 125.7(7) . . . . ?
Os1 N4 C17 C16 -51.1(12) . . . . ?
Os1 N6 C18 C19 -177.6(8) . . . . ?
Os1 N6 C22 N5 0.7(9) . . . . ?
Os1 N6 C22 C21 179.4(7) . . . . ?
Os1 N7 C23 C24 165.0(7) . . . . ?
Os1 N7 C27 C26 -169.2(6) . . . . ?
Os1 N7 C27 C54 7.5(10) . . . . ?
O1 C26 C27 N7 -175.1(7) . . . . ?
O1 C26 C27 C54 8.2(12) . . . . ?
N1 C1 C2 C3 2.6(12) . . . . ?
C1 N1 C5 N2 -178.2(6) . . . . ?
C1 N1 C5 C4 3.2(11) . . . . ?
C1 C2 C3 C4 -1.1(12) . . . . ?
Os2 O1 C26 C25 -131.1(7) . . . . ?
Os2 O1 C26 C27 49.6(9) . . . . ?
Os2 N8 C28 C29 -179.0(6) . . . . ?
Os2 N8 C32 N9 -8.4(9) . . . . ?
Os2 N8 C32 C31 177.9(7) . . . . ?
Os2 N10 C33 C34 117.8(7) . . . . ?
Os2 N10 C33 C38 -59.3(10) . . . . ?
Os2 N11 N12 C45 14.5(8) . . . . ?
Os2 N11 C44 C39 -49.4(10) . . . . ?
Os2 N11 C44 C43 130.1(7) . . . . ?
Os2 N13 C45 N12 -6.3(9) . . . . ?
Os2 N13 C45 C46 175.8(7) . . . . ?
Os2 N13 C49 C48 -177.3(7) . . . . ?
Os2 N14 C50 C51 175.5(6) . . . . ?
Os2 N14 C54 C27 5.6(9) . . . . ?
Os2 N14 C54 C53 -173.7(5) . . . . ?
O2 C53 C54 N14 177.9(6) . . . . ?
O2 C53 C54 C27 -1.3(11) . . . . ?
N2 N3 C6 C7 56.5(10) . . . . ?
N2 N3 C6 C11 -128.4(8) . . . . ?
C2 C3 C4 C5 0.8(12) . . . . ?
N3 N2 C5 N1 3.3(9) . . . . ?
N3 N2 C5 C4 -178.0(7) . . . . ?
N3 C6 C7 C8 173.3(8) . . . . ?
N3 C6 C11 C10 -175.1(9) . . . . ?
C3 C4 C5 N1 -1.9(12) . . . . ?
C3 C4 C5 N2 179.5(7) . . . . ?
N4 N5 C22 N6 0.6(11) . . . . ?
N4 N5 C22 C21 -178.2(8) . . . . ?
N5 N4 C17 C12 -47.5(11) . . . . ?
N5 N4 C17 C16 135.7(9) . . . . ?
C5 N1 C1 C2 -3.5(11) . . . . ?
C5 N2 N3 Os1 -16.1(8) . . . . ?
C5 N2 N3 C6 -177.8(6) . . . . ?
N6 C18 C19 C20 -0.4(17) . . . . ?
C6 C7 C8 C9 2.8(15) . . . . ?
N7 C23 C24 C25 3.8(14) . . . . ?
N7 C27 C54 N14 146.2(7) . . . . ?
N7 C27 C54 C53 -34.6(11) . . . . ?
C7 C6 C11 C10 0.0(15) . . . . ?
C7 C8 C9 C10 -2.2(18) . . . . ?
N8 C28 C29 C30 2.5(14) . . . . ?
C8 C9 C10 C11 0.4(19) . . . . ?
C9 C10 C11 C6 0.7(17) . . . . ?
N9 N10 C33 C34 -47.1(10) . . . . ?
N9 N10 C33 C38 135.8(8) . . . . ?
N10 N9 C32 N8 -2.5(10) . . . . ?
N10 N9 C32 C31 171.4(8) . . . . ?
N10 C33 C34 C35 -177.4(8) . . . . ?
N10 C33 C38 C37 178.2(8) . . . . ?
N11 N12 C45 N13 -4.6(10) . . . . ?
N11 N12 C45 C46 173.4(8) . . . . ?
C11 C6 C7 C8 -1.7(14) . . . . ?
N12 N11 C44 C39 140.9(8) . . . . ?
N12 N11 C44 C43 -39.6(10) . . . . ?
N12 C45 C46 C47 -174.7(9) . . . . ?
C12 C13 C14 C15 0.7(19) . . . . ?
N13 C45 C46 C47 3.2(15) . . . . ?
C13 C12 C17 N4 -176.0(8) . . . . ?
C13 C12 C17 C16 0.7(14) . . . . ?
C13 C14 C15 C16 -0.3(18) . . . . ?
N14 C50 C51 C52 -0.4(11) . . . . ?
C14 C15 C16 C17 0.1(17) . . . . ?
C15 C16 C17 N4 176.3(9) . . . . ?
C15 C16 C17 C12 -0.4(16) . . . . ?
C17 N4 N5 C22 171.9(7) . . . . ?
C17 C12 C13 C14 -0.9(15) . . . . ?
C18 N6 C22 N5 -175.1(7) . . . . ?
C18 N6 C22 C21 3.6(13) . . . . ?
C18 C19 C20 C21 2.3(19) . . . . ?
C19 C20 C21 C22 -1.3(18) . . . . ?
C20 C21 C22 N5 176.9(10) . . . . ?
C20 C21 C22 N6 -1.8(16) . . . . ?
C22 N6 C18 C19 -2.5(13) . . . . ?
C23 N7 C27 C26 1.4(11) . . . . ?
C23 N7 C27 C54 178.2(7) . . . . ?
C23 C24 C25 C26 3.6(13) . . . . ?
C24 C25 C26 O1 172.6(8) . . . . ?
C24 C25 C26 C27 -8.0(13) . . . . ?
C25 C26 C27 N7 5.6(12) . . . . ?
C25 C26 C27 C54 -171.1(8) . . . . ?
C26 C27 C54 N14 -37.1(11) . . . . ?
C26 C27 C54 C53 142.2(8) . . . . ?
C27 N7 C23 C24 -6.3(13) . . . . ?
C28 N8 C32 N9 174.2(7) . . . . ?
C28 N8 C32 C31 0.5(12) . . . . ?
C28 C29 C30 C31 -1.0(14) . . . . ?
C29 C30 C31 C32 -0.5(13) . . . . ?
C30 C31 C32 N8 0.9(13) . . . . ?
C30 C31 C32 N9 -172.7(8) . . . . ?
C32 N8 C28 C29 -2.2(13) . . . . ?
C32 N9 N10 Os2 13.5(9) . . . . ?
C32 N9 N10 C33 179.0(7) . . . . ?
C33 C34 C35 C36 -0.5(14) . . . . ?
C34 C33 C38 C37 1.1(13) . . . . ?
C34 C35 C36 C37 0.6(15) . . . . ?
C35 C36 C37 C38 0.1(15) . . . . ?
C36 C37 C38 C33 -0.9(14) . . . . ?
C38 C33 C34 C35 -0.3(13) . . . . ?
C39 C40 C41 C42 2.2(14) . . . . ?
C40 C39 C44 N11 179.7(8) . . . . ?
C40 C39 C44 C43 0.2(13) . . . . ?
C40 C41 C42 C43 0.0(14) . . . . ?
C41 C42 C43 C44 -2.1(13) . . . . ?
C42 C43 C44 N11 -177.5(8) . . . . ?
C42 C43 C44 C39 2.0(12) . . . . ?
C44 N11 N12 C45 -174.9(6) . . . . ?
C44 C39 C40 C41 -2.3(14) . . . . ?
C45 N13 C49 C48 6.5(13) . . . . ?
C45 C46 C47 C48 1.9(17) . . . . ?
C46 C47 C48 C49 -2.7(17) . . . . ?
C47 C48 C49 N13 -1.6(16) . . . . ?
C49 N13 C45 N12 170.6(7) . . . . ?
C49 N13 C45 C46 -7.3(13) . . . . ?
C50 N14 C54 C27 -177.1(7) . . . . ?
C50 N14 C54 C53 3.6(10) . . . . ?
C50 C51 C52 C53 0.9(11) . . . . ?
C51 C52 C53 O2 179.9(7) . . . . ?
C51 C52 C53 C54 0.8(11) . . . . ?
C52 C53 C54 N14 -3.1(11) . . . . ?
C52 C53 C54 C27 177.6(7) . . . . ?
C54 N14 C50 C51 -1.9(11) . . . . ?

# SQUEEZE RESULTS
# 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 0.250 -0.126 0.500 441 99 ' '
2 0.750 0.126 0.500 441 99 ' '
3 0.750 0.374 0.000 441 99 ' '
4 0.750 0.105 0.000 6 0 ' '
5 0.250 0.125 0.000 7 1 ' '
6 0.250 0.375 0.500 7 1 ' '
7 0.750 0.395 0.500 7 0 ' '
8 0.250 0.626 0.000 441 99 ' '
9 0.250 0.605 0.500 6 0 ' '
10 0.750 0.625 0.500 7 1 ' '
11 0.750 0.875 0.000 7 1 ' '
12 0.250 0.895 0.000 7 0 ' '
_platon_squeeze_details          ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_6
_database_code_depnum_ccdc_archive 'CCDC 1420109'
_audit_update_record             
;
2015-12-29 deposited with the CCDC.
2016-02-09 downloaded from the CCDC.
;
_audit_creation_date             2015-12-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_shelxl_version_number           2012-9
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C34 H26 N6 O2 Os'
_chemical_formula_sum            'C34 H26 N6 O2 Os'
_chemical_formula_weight         740.81
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Os Os -1.2165 7.6030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.5983(9)
_cell_length_b                   15.1328(11)
_cell_length_c                   15.4786(13)
_cell_angle_alpha                85.996(4)
_cell_angle_beta                 73.482(3)
_cell_angle_gamma                70.687(3)
_cell_volume                     2880.9(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9235
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      0.696
_cell_measurement_theta_min      0.467
_shelx_estimated_absorpt_T_max   0.639
_shelx_estimated_absorpt_T_min   0.289
_exptl_absorpt_coefficient_mu    4.469
_exptl_absorpt_correction_T_max  0.6391
_exptl_absorpt_correction_T_min  0.2886
_exptl_absorpt_correction_type   NUMERICAL
_exptl_absorpt_process_details   
'(a) Busing, W. R.; Levy, H. A. Acta Crystallogr. 1957, 10, 180-182. (b) Coppens, P.; Leiserowitz, L.; Rabinovich, D. Acta Crystallogr. 1965, 18, 1035-1038'
_exptl_crystal_colour            Violet
_exptl_crystal_density_diffrn    1.708
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1456
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.11
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0535
_diffrn_reflns_av_unetI/netI     0.0557
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            59603
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.241
_diffrn_reflns_theta_max         29.182
_diffrn_reflns_theta_min         3.060
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Rigaku Saturn724+ (4x4 bin mode)'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12823
_reflns_number_total             15481
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.1 b24 (Rigaku, 2012)'
_computing_data_collection       'CrystalClear-SM Expert 2.1 b24 (Rigaku, 2012)'
_computing_data_reduction        'CrystalClear-SM Expert 2.1 b24 (Rigaku, 2012)'
_computing_molecular_graphics    ORTEP-3
_computing_publication_material  ORTEP-3
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         2.474
_refine_diff_density_min         -2.953
_refine_diff_density_rms         0.183
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     775
_refine_ls_number_reflns         15481
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0315
_refine_ls_R_factor_gt           0.0268
_refine_ls_restrained_S_all      1.046
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0388P)²]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0764
_refine_ls_wR_factor_ref         0.0844
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C8(H8), C9(H9), C10(H10), C11(H11), C13(H13),
 C14(H14), C15(H15), C16(H16), C18(H18), C19(H19), C20(H20), C21(H21), C22(H22),
  C24(H24), C25(H25), C26(H26), C27(H27), C28(H28), C31(H31), C32(H32),
 C33(H33), C34(H34), C36(H36), C37(H37), C38(H38), C39(H39), C42(H42), C43(H43),
  C44(H44), C45(H45), C47(H47), C48(H48), C49(H49), C50(H50), C53(H53),
 C54(H54), C55(H55), C56(H56), C57(H57), C59(H59), C60(H60), C61(H61), C62(H62),
  C63(H63), C65(H65), C66(H66), C67(H67), C68(H68)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Os1 Os 0.42352(2) 0.76136(2) 0.61404(2) 0.00989(4) Uani 1 1 d . . . . .
O1 O 0.38528(19) 0.83114(16) 0.73306(16) 0.0136(5) Uani 1 1 d . . . . .
N1 N 0.4930(2) 0.63857(19) 0.6680(2) 0.0133(6) Uani 1 1 d . . . . .
C1 C 0.4013(3) 0.9131(2) 0.7391(2) 0.0140(7) Uani 1 1 d . . . . .
Os2 Os 0.06686(2) 0.74155(2) 0.17425(2) 0.01035(4) Uani 1 1 d . . . . .
O2 O 0.56819(18) 0.78454(16) 0.58932(16) 0.0126(5) Uani 1 1 d . . . . .
N2 N 0.5551(2) 0.5889(2) 0.5166(2) 0.0154(6) Uani 1 1 d . . . . .
C2 C 0.3132(3) 0.9972(2) 0.7538(2) 0.0174(8) Uani 1 1 d . . . . .
H2 H 0.2439 0.9966 0.7526 0.021 Uiso 1 1 calc R . . . .
O3 O -0.00015(19) 0.87083(16) 0.23242(17) 0.0133(5) Uani 1 1 d . . . . .
N3 N 0.4844(2) 0.67269(19) 0.5096(2) 0.0128(6) Uani 1 1 d . . . . .
C3 C 0.3265(3) 1.0802(3) 0.7700(3) 0.0238(9) Uani 1 1 d . . . . .
H3 H 0.2661 1.1362 0.7809 0.029 Uiso 1 1 calc R . . . .
O4 O 0.15411(18) 0.71372(16) 0.26500(16) 0.0121(5) Uani 1 1 d . . . . .
N4 N 0.2662(2) 0.77551(19) 0.6469(2) 0.0124(6) Uani 1 1 d . . . . .
C4 C 0.4281(4) 1.0831(3) 0.7706(3) 0.0279(10) Uani 1 1 d . . . . .
H4 H 0.4371 1.1407 0.7811 0.033 Uiso 1 1 calc R . . . .
N5 N 0.1968(2) 0.85827(19) 0.6380(2) 0.0139(6) Uani 1 1 d . . . . .
C5 C 0.5163(3) 1.0000(3) 0.7555(3) 0.0226(9) Uani 1 1 d . . . . .
H5 H 0.5854 1.0014 0.7563 0.027 Uiso 1 1 calc R . . . .
N6 N 0.3596(2) 0.88281(19) 0.5563(2) 0.0121(6) Uani 1 1 d . . . . .
C6 C 0.5040(3) 0.9145(2) 0.7392(2) 0.0154(7) Uani 1 1 d . . . . .
N7 N -0.0479(2) 0.70002(19) 0.2652(2) 0.0118(6) Uani 1 1 d . . . . .
C7 C 0.5989(3) 0.8277(2) 0.7241(2) 0.0133(7) Uani 1 1 d . . . . .
N8 N 0.0682(2) 0.5521(2) 0.2067(2) 0.0144(6) Uani 1 1 d . . . . .
C8 C 0.6662(3) 0.8081(3) 0.7817(3) 0.0202(8) Uani 1 1 d . . . . .
H8 H 0.6478 0.8493 0.8316 0.024 Uiso 1 1 calc R . . . .
N9 N 0.1131(2) 0.60570(19) 0.1489(2) 0.0123(6) Uani 1 1 d . . . . .
C9 C 0.7586(3) 0.7303(3) 0.7678(3) 0.0205(8) Uani 1 1 d . . . . .
H9 H 0.8036 0.7183 0.8073 0.025 Uiso 1 1 calc R . . . .
N10 N 0.0059(2) 0.7868(2) 0.0716(2) 0.0141(6) Uani 1 1 d . . . . .
C10 C 0.7845(3) 0.6700(3) 0.6949(3) 0.0199(8) Uani 1 1 d . . . . .
H10 H 0.8476 0.6163 0.6845 0.024 Uiso 1 1 calc R . . . .
N11 N 0.0534(2) 0.8362(2) 0.0077(2) 0.0171(7) Uani 1 1 d . . . . .
C11 C 0.7193(3) 0.6876(2) 0.6378(3) 0.0161(7) Uani 1 1 d . . . . .
H11 H 0.7380 0.6454 0.5886 0.019 Uiso 1 1 calc R . . . .
N12 N 0.1841(2) 0.7828(2) 0.0862(2) 0.0131(6) Uani 1 1 d . . . . .
C12 C 0.6262(3) 0.7661(2) 0.6507(2) 0.0113(7) Uani 1 1 d . . . . .
C13 C 0.4909(3) 0.6212(2) 0.7556(3) 0.0162(7) Uani 1 1 d . . . . .
H13 H 0.4427 0.6668 0.8008 0.019 Uiso 1 1 calc R . . . .
C14 C 0.5567(3) 0.5391(2) 0.7803(3) 0.0191(8) Uani 1 1 d . . . . .
H14 H 0.5540 0.5283 0.8420 0.023 Uiso 1 1 calc R . . . .
C15 C 0.6277(3) 0.4714(3) 0.7142(3) 0.0208(8) Uani 1 1 d . . . . .
H15 H 0.6751 0.4152 0.7305 0.025 Uiso 1 1 calc R . . . .
C16 C 0.6285(3) 0.4871(2) 0.6249(3) 0.0189(8) Uani 1 1 d . . . . .
H16 H 0.6751 0.4412 0.5795 0.023 Uiso 1 1 calc R . . . .
C17 C 0.5597(3) 0.5712(2) 0.6026(3) 0.0141(7) Uani 1 1 d . . . . .
C18 C 0.5670(3) 0.6569(3) 0.3486(3) 0.0187(8) Uani 1 1 d . . . . .
H18 H 0.6342 0.6214 0.3595 0.022 Uiso 1 1 calc R . . . .
C19 C 0.5610(3) 0.6747(3) 0.2609(3) 0.0208(8) Uani 1 1 d . . . . .
H19 H 0.6239 0.6516 0.2117 0.025 Uiso 1 1 calc R . . . .
C20 C 0.4635(3) 0.7262(2) 0.2454(3) 0.0171(8) Uani 1 1 d . . . . .
H20 H 0.4593 0.7389 0.1853 0.020 Uiso 1 1 calc R . . . .
C21 C 0.3721(3) 0.7593(2) 0.3163(3) 0.0157(7) Uani 1 1 d . . . . .
H21 H 0.3050 0.7944 0.3049 0.019 Uiso 1 1 calc R . . . .
C22 C 0.3771(3) 0.7419(2) 0.4042(3) 0.0147(7) Uani 1 1 d . . . . .
H22 H 0.3138 0.7647 0.4531 0.018 Uiso 1 1 calc R . . . .
C23 C 0.4753(3) 0.6907(2) 0.4203(2) 0.0127(7) Uani 1 1 d . . . . .
C24 C 0.2585(3) 0.6177(2) 0.6844(3) 0.0155(7) Uani 1 1 d . . . . .
H24 H 0.3245 0.5920 0.6388 0.019 Uiso 1 1 calc R . . . .
C25 C 0.2063(3) 0.5605(3) 0.7358(3) 0.0206(8) Uani 1 1 d . . . . .
H25 H 0.2365 0.4946 0.7254 0.025 Uiso 1 1 calc R . . . .
C26 C 0.1107(3) 0.5970(3) 0.8022(3) 0.0206(8) Uani 1 1 d . . . . .
H26 H 0.0747 0.5565 0.8368 0.025 Uiso 1 1 calc R . . . .
C27 C 0.0673(3) 0.6927(3) 0.8185(3) 0.0202(8) Uani 1 1 d . . . . .
H27 H 0.0019 0.7179 0.8649 0.024 Uiso 1 1 calc R . . . .
C28 C 0.1182(3) 0.7521(3) 0.7677(3) 0.0165(8) Uani 1 1 d . . . . .
H28 H 0.0885 0.8179 0.7790 0.020 Uiso 1 1 calc R . . . .
C29 C 0.2130(3) 0.7144(2) 0.7000(2) 0.0124(7) Uani 1 1 d . . . . .
C30 C 0.2486(3) 0.9162(2) 0.5876(2) 0.0131(7) Uani 1 1 d . . . . .
C31 C 0.1885(3) 1.0052(2) 0.5654(3) 0.0158(7) Uani 1 1 d . . . . .
H31 H 0.1118 1.0282 0.5888 0.019 Uiso 1 1 calc R . . . .
C32 C 0.2425(3) 1.0583(2) 0.5092(3) 0.0170(8) Uani 1 1 d . . . . .
H32 H 0.2037 1.1189 0.4934 0.020 Uiso 1 1 calc R . . . .
C33 C 0.3558(3) 1.0224(2) 0.4752(3) 0.0166(7) Uani 1 1 d . . . . .
H33 H 0.3941 1.0581 0.4352 0.020 Uiso 1 1 calc R . . . .
C34 C 0.4110(3) 0.9353(2) 0.5000(3) 0.0155(7) Uani 1 1 d . . . . .
H34 H 0.4876 0.9116 0.4766 0.019 Uiso 1 1 calc R . . . .
C35 C 0.0585(3) 0.9206(2) 0.2497(2) 0.0121(7) Uani 1 1 d . . . . .
C36 C 0.0738(3) 0.9952(2) 0.1954(3) 0.0166(8) Uani 1 1 d . . . . .
H36 H 0.0484 1.0070 0.1432 0.020 Uiso 1 1 calc R . . . .
C37 C 0.1253(3) 1.0522(3) 0.2166(3) 0.0195(8) Uani 1 1 d . . . . .
H37 H 0.1359 1.1021 0.1783 0.023 Uiso 1 1 calc R . . . .
C38 C 0.1614(3) 1.0372(2) 0.2927(3) 0.0197(8) Uani 1 1 d . . . . .
H38 H 0.1953 1.0774 0.3078 0.024 Uiso 1 1 calc R . . . .
C39 C 0.1478(3) 0.9633(2) 0.3471(3) 0.0158(8) Uani 1 1 d . . . . .
H39 H 0.1733 0.9529 0.3992 0.019 Uiso 1 1 calc R . . . .
C40 C 0.0974(3) 0.9035(2) 0.3272(2) 0.0130(7) Uani 1 1 d . . . . .
C41 C 0.0826(3) 0.8258(2) 0.3885(2) 0.0124(7) Uani 1 1 d . . . . .
C42 C 0.0475(3) 0.8404(3) 0.4823(3) 0.0174(8) Uani 1 1 d . . . . .
H42 H 0.0310 0.9014 0.5062 0.021 Uiso 1 1 calc R . . . .
C43 C 0.0361(3) 0.7690(3) 0.5413(3) 0.0205(8) Uani 1 1 d . . . . .
H43 H 0.0118 0.7808 0.6046 0.025 Uiso 1 1 calc R . . . .
C44 C 0.0607(3) 0.6797(3) 0.5062(3) 0.0215(8) Uani 1 1 d . . . . .
H44 H 0.0525 0.6302 0.5459 0.026 Uiso 1 1 calc R . . . .
C45 C 0.0970(3) 0.6621(2) 0.4141(3) 0.0153(7) Uani 1 1 d . . . . .
H45 H 0.1138 0.6006 0.3912 0.018 Uiso 1 1 calc R . . . .
C46 C 0.1093(3) 0.7337(2) 0.3543(2) 0.0119(7) Uani 1 1 d . . . . .
C47 C -0.1372(3) 0.7531(2) 0.3266(2) 0.0143(7) Uani 1 1 d . . . . .
H47 H -0.1565 0.8194 0.3241 0.017 Uiso 1 1 calc R . . . .
C48 C -0.2006(3) 0.7143(3) 0.3924(3) 0.0182(8) Uani 1 1 d . . . . .
H48 H -0.2635 0.7533 0.4341 0.022 Uiso 1 1 calc R . . . .
C49 C -0.1720(3) 0.6163(3) 0.3977(3) 0.0188(8) Uani 1 1 d . . . . .
H49 H -0.2155 0.5883 0.4426 0.023 Uiso 1 1 calc R . . . .
C50 C -0.0802(3) 0.5617(3) 0.3371(3) 0.0165(7) Uani 1 1 d . . . . .
H50 H -0.0584 0.4954 0.3402 0.020 Uiso 1 1 calc R . . . .
C51 C -0.0191(3) 0.6051(2) 0.2708(2) 0.0135(7) Uani 1 1 d . . . . .
C52 C 0.2045(3) 0.5523(2) 0.0790(3) 0.0134(7) Uani 1 1 d . . . . .
C53 C 0.2736(3) 0.4677(2) 0.1003(3) 0.0172(8) Uani 1 1 d . . . . .
H53 H 0.2586 0.4438 0.1592 0.021 Uiso 1 1 calc R . . . .
C54 C 0.3651(3) 0.4192(3) 0.0325(3) 0.0225(9) Uani 1 1 d . . . . .
H54 H 0.4141 0.3624 0.0461 0.027 Uiso 1 1 calc R . . . .
C55 C 0.3858(3) 0.4526(3) -0.0540(3) 0.0235(9) Uani 1 1 d . . . . .
H55 H 0.4485 0.4189 -0.0994 0.028 Uiso 1 1 calc R . . . .
C56 C 0.3142(3) 0.5359(3) -0.0744(3) 0.0221(8) Uani 1 1 d . . . . .
H56 H 0.3273 0.5580 -0.1342 0.027 Uiso 1 1 calc R . . . .
C57 C 0.2251(3) 0.5862(3) -0.0086(3) 0.0171(8) Uani 1 1 d . . . . .
H57 H 0.1776 0.6437 -0.0224 0.020 Uiso 1 1 calc R . . . .
C58 C -0.0900(3) 0.7786(2) 0.0552(2) 0.0143(7) Uani 1 1 d . . . . .
C59 C -0.1120(3) 0.6944(3) 0.0735(3) 0.0183(8) Uani 1 1 d . . . . .
H59 H -0.0665 0.6443 0.0991 0.022 Uiso 1 1 calc R . . . .
C60 C -0.2005(3) 0.6851(3) 0.0538(3) 0.0220(8) Uani 1 1 d . . . . .
H60 H -0.2155 0.6277 0.0645 0.026 Uiso 1 1 calc R . . . .
C61 C -0.2678(3) 0.7590(3) 0.0185(3) 0.0220(8) Uani 1 1 d . . . . .
H61 H -0.3290 0.7520 0.0054 0.026 Uiso 1 1 calc R . . . .
C62 C -0.2477(3) 0.8418(3) 0.0023(3) 0.0233(9) Uani 1 1 d . . . . .
H62 H -0.2955 0.8923 -0.0210 0.028 Uiso 1 1 calc R . . . .
C63 C -0.1580(3) 0.8528(3) 0.0194(3) 0.0190(8) Uani 1 1 d . . . . .
H63 H -0.1430 0.9101 0.0070 0.023 Uiso 1 1 calc R . . . .
C64 C 0.1515(3) 0.8332(2) 0.0166(3) 0.0169(8) Uani 1 1 d . . . . .
C65 C 0.2169(3) 0.8746(3) -0.0467(3) 0.0238(9) Uani 1 1 d . . . . .
H65 H 0.1924 0.9091 -0.0945 0.029 Uiso 1 1 calc R . . . .
C66 C 0.3169(3) 0.8643(3) -0.0382(3) 0.0308(10) Uani 1 1 d . . . . .
H66 H 0.3634 0.8921 -0.0801 0.037 Uiso 1 1 calc R . . . .
C67 C 0.3510(3) 0.8125(3) 0.0326(3) 0.0280(10) Uani 1 1 d . . . . .
H67 H 0.4207 0.8054 0.0389 0.034 Uiso 1 1 calc R . . . .
C68 C 0.2845(3) 0.7722(3) 0.0927(3) 0.0191(8) Uani 1 1 d . . . . .
H68 H 0.3091 0.7362 0.1398 0.023 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Os1 O1 2.036(2) . ?
Os1 N1 2.029(3) . ?
Os1 O2 2.037(2) . ?
Os1 N3 1.976(3) . ?
Os1 N4 1.993(3) . ?
Os1 N6 2.022(3) . ?
O1 C1 1.342(4) . ?
N1 C13 1.356(5) . ?
N1 C17 1.377(4) . ?
C1 C2 1.409(5) . ?
C1 C6 1.404(5) . ?
Os2 O3 2.017(2) . ?
Os2 O4 2.023(2) . ?
Os2 N7 2.022(3) . ?
Os2 N9 1.973(3) . ?
Os2 N10 1.976(3) . ?
Os2 N12 2.023(3) . ?
O2 C12 1.358(4) . ?
N2 N3 1.333(4) . ?
N2 C17 1.354(5) . ?
C2 H2 0.9500 . ?
C2 C3 1.376(5) . ?
O3 C35 1.350(4) . ?
N3 C23 1.423(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.399(6) . ?
O4 C46 1.353(4) . ?
N4 N5 1.321(4) . ?
N4 C29 1.433(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.400(5) . ?
N5 C30 1.369(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.406(5) . ?
N6 C30 1.372(4) . ?
N6 C34 1.343(4) . ?
C6 C7 1.482(5) . ?
N7 C47 1.352(4) . ?
N7 C51 1.362(4) . ?
C7 C8 1.403(5) . ?
C7 C12 1.406(5) . ?
N8 N9 1.322(4) . ?
N8 C51 1.359(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.384(5) . ?
N9 C52 1.435(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.391(6) . ?
N10 N11 1.344(4) . ?
N10 C58 1.442(5) . ?
C10 H10 0.9500 . ?
C10 C11 1.377(5) . ?
N11 C64 1.366(5) . ?
C11 H11 0.9500 . ?
C11 C12 1.397(5) . ?
N12 C64 1.367(5) . ?
N12 C68 1.354(5) . ?
C13 H13 0.9500 . ?
C13 C14 1.372(5) . ?
C14 H14 0.9500 . ?
C14 C15 1.400(5) . ?
C15 H15 0.9500 . ?
C15 C16 1.383(5) . ?
C16 H16 0.9500 . ?
C16 C17 1.397(5) . ?
C18 H18 0.9500 . ?
C18 C19 1.384(5) . ?
C18 C23 1.385(5) . ?
C19 H19 0.9500 . ?
C19 C20 1.377(5) . ?
C20 H20 0.9500 . ?
C20 C21 1.375(5) . ?
C21 H21 0.9500 . ?
C21 C22 1.385(5) . ?
C22 H22 0.9500 . ?
C22 C23 1.387(5) . ?
C24 H24 0.9500 . ?
C24 C25 1.369(5) . ?
C24 C29 1.396(5) . ?
C25 H25 0.9500 . ?
C25 C26 1.378(5) . ?
C26 H26 0.9500 . ?
C26 C27 1.382(5) . ?
C27 H27 0.9500 . ?
C27 C28 1.382(5) . ?
C28 H28 0.9500 . ?
C28 C29 1.384(5) . ?
C30 C31 1.402(5) . ?
C31 H31 0.9500 . ?
C31 C32 1.367(5) . ?
C32 H32 0.9500 . ?
C32 C33 1.404(5) . ?
C33 H33 0.9500 . ?
C33 C34 1.372(5) . ?
C34 H34 0.9500 . ?
C35 C36 1.396(5) . ?
C35 C40 1.418(5) . ?
C36 H36 0.9500 . ?
C36 C37 1.382(5) . ?
C37 H37 0.9500 . ?
C37 C38 1.379(6) . ?
C38 H38 0.9500 . ?
C38 C39 1.382(5) . ?
C39 H39 0.9500 . ?
C39 C40 1.396(5) . ?
C40 C41 1.489(5) . ?
C41 C42 1.402(5) . ?
C41 C46 1.420(5) . ?
C42 H42 0.9500 . ?
C42 C43 1.385(5) . ?
C43 H43 0.9500 . ?
C43 C44 1.391(5) . ?
C44 H44 0.9500 . ?
C44 C45 1.383(5) . ?
C45 H45 0.9500 . ?
C45 C46 1.396(5) . ?
C47 H47 0.9500 . ?
C47 C48 1.371(5) . ?
C48 H48 0.9500 . ?
C48 C49 1.405(5) . ?
C49 H49 0.9500 . ?
C49 C50 1.371(5) . ?
C50 H50 0.9500 . ?
C50 C51 1.399(5) . ?
C52 C53 1.397(5) . ?
C52 C57 1.401(5) . ?
C53 H53 0.9500 . ?
C53 C54 1.396(5) . ?
C54 H54 0.9500 . ?
C54 C55 1.384(6) . ?
C55 H55 0.9500 . ?
C55 C56 1.393(5) . ?
C56 H56 0.9500 . ?
C56 C57 1.372(5) . ?
C57 H57 0.9500 . ?
C58 C59 1.395(5) . ?
C58 C63 1.393(5) . ?
C59 H59 0.9500 . ?
C59 C60 1.373(5) . ?
C60 H60 0.9500 . ?
C60 C61 1.382(5) . ?
C61 H61 0.9500 . ?
C61 C62 1.360(6) . ?
C62 H62 0.9500 . ?
C62 C63 1.382(5) . ?
C63 H63 0.9500 . ?
C64 C65 1.389(5) . ?
C65 H65 0.9500 . ?
C65 C66 1.361(6) . ?
C66 H66 0.9500 . ?
C66 C67 1.400(6) . ?
C67 H67 0.9500 . ?
C67 C68 1.364(5) . ?
C68 H68 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Os1 O2 84.83(10) . . ?
N1 Os1 O1 90.97(11) . . ?
N1 Os1 O2 86.90(10) . . ?
N3 Os1 O1 167.30(11) . . ?
N3 Os1 N1 77.15(12) . . ?
N3 Os1 O2 89.97(11) . . ?
N3 Os1 N4 102.33(12) . . ?
N3 Os1 N6 101.37(12) . . ?
N4 Os1 O1 84.91(11) . . ?
N4 Os1 N1 104.89(12) . . ?
N4 Os1 O2 164.49(10) . . ?
N4 Os1 N6 77.00(12) . . ?
N6 Os1 O1 90.36(11) . . ?
N6 Os1 N1 177.78(11) . . ?
N6 Os1 O2 91.46(11) . . ?
C1 O1 Os1 123.3(2) . . ?
C13 N1 Os1 128.0(2) . . ?
C13 N1 C17 119.5(3) . . ?
C17 N1 Os1 111.9(2) . . ?
O1 C1 C2 120.1(3) . . ?
O1 C1 C6 120.0(3) . . ?
C6 C1 C2 119.6(3) . . ?
O3 Os2 O4 84.95(9) . . ?
O3 Os2 N7 89.60(11) . . ?
O3 Os2 N12 90.03(11) . . ?
N7 Os2 O4 88.47(11) . . ?
N7 Os2 N12 178.25(11) . . ?
N9 Os2 O3 164.89(11) . . ?
N9 Os2 O4 88.64(11) . . ?
N9 Os2 N7 76.54(11) . . ?
N9 Os2 N10 98.56(12) . . ?
N9 Os2 N12 103.64(12) . . ?
N10 Os2 O3 90.78(11) . . ?
N10 Os2 O4 165.73(11) . . ?
N10 Os2 N7 105.15(12) . . ?
N10 Os2 N12 76.57(12) . . ?
N12 Os2 O4 89.80(11) . . ?
C12 O2 Os1 122.2(2) . . ?
N3 N2 C17 112.0(3) . . ?
C1 C2 H2 119.7 . . ?
C3 C2 C1 120.5(4) . . ?
C3 C2 H2 119.7 . . ?
C35 O3 Os2 123.3(2) . . ?
N2 N3 Os1 118.7(2) . . ?
N2 N3 C23 112.7(3) . . ?
C23 N3 Os1 127.9(2) . . ?
C2 C3 H3 119.6 . . ?
C2 C3 C4 120.8(3) . . ?
C4 C3 H3 119.6 . . ?
C46 O4 Os2 123.4(2) . . ?
N5 N4 Os1 118.4(2) . . ?
N5 N4 C29 112.1(3) . . ?
C29 N4 Os1 127.7(2) . . ?
C3 C4 H4 120.5 . . ?
C3 C4 C5 119.1(4) . . ?
C5 C4 H4 120.5 . . ?
N4 N5 C30 111.6(3) . . ?
C4 C5 H5 119.5 . . ?
C4 C5 C6 120.9(4) . . ?
C6 C5 H5 119.5 . . ?
C30 N6 Os1 112.0(2) . . ?
C34 N6 Os1 128.9(2) . . ?
C34 N6 C30 118.8(3) . . ?
C1 C6 C5 119.1(3) . . ?
C1 C6 C7 121.4(3) . . ?
C5 C6 C7 119.5(3) . . ?
C47 N7 Os2 128.3(2) . . ?
C47 N7 C51 118.6(3) . . ?
C51 N7 Os2 112.3(2) . . ?
C8 C7 C6 119.6(3) . . ?
C8 C7 C12 118.9(3) . . ?
C12 C7 C6 121.4(3) . . ?
N9 N8 C51 110.8(3) . . ?
C7 C8 H8 119.1 . . ?
C9 C8 C7 121.7(4) . . ?
C9 C8 H8 119.1 . . ?
N8 N9 Os2 119.9(2) . . ?
N8 N9 C52 112.5(3) . . ?
C52 N9 Os2 126.9(2) . . ?
C8 C9 H9 120.6 . . ?
C8 C9 C10 118.7(4) . . ?
C10 C9 H9 120.6 . . ?
N11 N10 Os2 119.3(2) . . ?
N11 N10 C58 111.8(3) . . ?
C58 N10 Os2 128.9(2) . . ?
C9 C10 H10 119.7 . . ?
C11 C10 C9 120.5(3) . . ?
C11 C10 H10 119.7 . . ?
N10 N11 C64 111.4(3) . . ?
C10 C11 H11 119.3 . . ?
C10 C11 C12 121.4(4) . . ?
C12 C11 H11 119.3 . . ?
C64 N12 Os2 113.7(2) . . ?
C68 N12 Os2 127.7(3) . . ?
C68 N12 C64 118.4(3) . . ?
O2 C12 C7 121.5(3) . . ?
O2 C12 C11 119.6(3) . . ?
C11 C12 C7 118.7(3) . . ?
N1 C13 H13 119.3 . . ?
N1 C13 C14 121.5(3) . . ?
C14 C13 H13 119.3 . . ?
C13 C14 H14 120.2 . . ?
C13 C14 C15 119.7(4) . . ?
C15 C14 H14 120.2 . . ?
C14 C15 H15 120.3 . . ?
C16 C15 C14 119.5(3) . . ?
C16 C15 H15 120.3 . . ?
C15 C16 H16 120.5 . . ?
C15 C16 C17 119.1(4) . . ?
C17 C16 H16 120.5 . . ?
N1 C17 C16 120.8(3) . . ?
N2 C17 N1 117.8(3) . . ?
N2 C17 C16 121.4(3) . . ?
C19 C18 H18 119.9 . . ?
C19 C18 C23 120.2(3) . . ?
C23 C18 H18 119.9 . . ?
C18 C19 H19 120.2 . . ?
C20 C19 C18 119.7(3) . . ?
C20 C19 H19 120.2 . . ?
C19 C20 H20 119.8 . . ?
C21 C20 C19 120.4(4) . . ?
C21 C20 H20 119.8 . . ?
C20 C21 H21 119.8 . . ?
C20 C21 C22 120.4(3) . . ?
C22 C21 H21 119.8 . . ?
C21 C22 H22 120.3 . . ?
C21 C22 C23 119.4(3) . . ?
C23 C22 H22 120.3 . . ?
C18 C23 N3 118.9(3) . . ?
C18 C23 C22 119.9(3) . . ?
C22 C23 N3 121.2(3) . . ?
C25 C24 H24 120.5 . . ?
C25 C24 C29 118.9(3) . . ?
C29 C24 H24 120.5 . . ?
C24 C25 H25 119.5 . . ?
C24 C25 C26 121.0(3) . . ?
C26 C25 H25 119.5 . . ?
C25 C26 H26 120.1 . . ?
C25 C26 C27 119.7(4) . . ?
C27 C26 H26 120.1 . . ?
C26 C27 H27 119.7 . . ?
C28 C27 C26 120.5(4) . . ?
C28 C27 H27 119.7 . . ?
C27 C28 H28 120.5 . . ?
C27 C28 C29 119.0(3) . . ?
C29 C28 H28 120.5 . . ?
C24 C29 N4 119.8(3) . . ?
C28 C29 N4 119.4(3) . . ?
C28 C29 C24 120.8(3) . . ?
N5 C30 N6 118.0(3) . . ?
N5 C30 C31 120.3(3) . . ?
N6 C30 C31 121.6(3) . . ?
C30 C31 H31 120.7 . . ?
C32 C31 C30 118.6(3) . . ?
C32 C31 H31 120.7 . . ?
C31 C32 H32 120.3 . . ?
C31 C32 C33 119.4(3) . . ?
C33 C32 H32 120.3 . . ?
C32 C33 H33 120.2 . . ?
C34 C33 C32 119.6(3) . . ?
C34 C33 H33 120.2 . . ?
N6 C34 C33 121.9(3) . . ?
N6 C34 H34 119.1 . . ?
C33 C34 H34 119.1 . . ?
O3 C35 C36 120.1(3) . . ?
O3 C35 C40 120.9(3) . . ?
C36 C35 C40 118.9(3) . . ?
C35 C36 H36 119.5 . . ?
C37 C36 C35 121.0(4) . . ?
C37 C36 H36 119.5 . . ?
C36 C37 H37 119.8 . . ?
C38 C37 C36 120.5(4) . . ?
C38 C37 H37 119.8 . . ?
C37 C38 H38 120.3 . . ?
C37 C38 C39 119.4(4) . . ?
C39 C38 H38 120.3 . . ?
C38 C39 H39 119.2 . . ?
C38 C39 C40 121.6(4) . . ?
C40 C39 H39 119.2 . . ?
C35 C40 C41 121.6(3) . . ?
C39 C40 C35 118.6(3) . . ?
C39 C40 C41 119.8(3) . . ?
C42 C41 C40 120.8(3) . . ?
C42 C41 C46 117.9(3) . . ?
C46 C41 C40 121.2(3) . . ?
C41 C42 H42 118.9 . . ?
C43 C42 C41 122.3(4) . . ?
C43 C42 H42 118.9 . . ?
C42 C43 H43 120.6 . . ?
C42 C43 C44 118.8(4) . . ?
C44 C43 H43 120.6 . . ?
C43 C44 H44 119.6 . . ?
C45 C44 C43 120.7(4) . . ?
C45 C44 H44 119.6 . . ?
C44 C45 H45 119.6 . . ?
C44 C45 C46 120.7(3) . . ?
C46 C45 H45 119.6 . . ?
O4 C46 C41 120.2(3) . . ?
O4 C46 C45 120.0(3) . . ?
C45 C46 C41 119.6(3) . . ?
N7 C47 H47 119.0 . . ?
N7 C47 C48 122.0(3) . . ?
C48 C47 H47 119.0 . . ?
C47 C48 H48 120.2 . . ?
C47 C48 C49 119.6(3) . . ?
C49 C48 H48 120.2 . . ?
C48 C49 H49 120.5 . . ?
C50 C49 C48 118.9(3) . . ?
C50 C49 H49 120.5 . . ?
C49 C50 H50 120.4 . . ?
C49 C50 C51 119.1(3) . . ?
C51 C50 H50 120.4 . . ?
N7 C51 C50 121.7(3) . . ?
N8 C51 N7 118.3(3) . . ?
N8 C51 C50 119.9(3) . . ?
C53 C52 N9 119.1(3) . . ?
C53 C52 C57 120.8(3) . . ?
C57 C52 N9 120.1(3) . . ?
C52 C53 H53 120.9 . . ?
C54 C53 C52 118.2(4) . . ?
C54 C53 H53 120.9 . . ?
C53 C54 H54 119.5 . . ?
C55 C54 C53 121.1(4) . . ?
C55 C54 H54 119.5 . . ?
C54 C55 H55 120.1 . . ?
C54 C55 C56 119.8(3) . . ?
C56 C55 H55 120.1 . . ?
C55 C56 H56 119.8 . . ?
C57 C56 C55 120.3(4) . . ?
C57 C56 H56 119.8 . . ?
C52 C57 H57 120.1 . . ?
C56 C57 C52 119.8(3) . . ?
C56 C57 H57 120.1 . . ?
C59 C58 N10 119.0(3) . . ?
C63 C58 N10 120.4(3) . . ?
C63 C58 C59 120.5(3) . . ?
C58 C59 H59 120.5 . . ?
C60 C59 C58 119.0(4) . . ?
C60 C59 H59 120.5 . . ?
C59 C60 H60 119.9 . . ?
C59 C60 C61 120.2(4) . . ?
C61 C60 H60 119.9 . . ?
C60 C61 H61 119.5 . . ?
C62 C61 C60 120.9(4) . . ?
C62 C61 H61 119.5 . . ?
C61 C62 H62 119.8 . . ?
C61 C62 C63 120.4(4) . . ?
C63 C62 H62 119.8 . . ?
C58 C63 H63 120.5 . . ?
C62 C63 C58 119.0(4) . . ?
C62 C63 H63 120.5 . . ?
N11 C64 N12 117.0(3) . . ?
N11 C64 C65 120.3(4) . . ?
N12 C64 C65 122.6(3) . . ?
C64 C65 H65 121.0 . . ?
C66 C65 C64 118.1(4) . . ?
C66 C65 H65 121.0 . . ?
C65 C66 H66 120.2 . . ?
C65 C66 C67 119.7(4) . . ?
C67 C66 H66 120.2 . . ?
C66 C67 H67 119.9 . . ?
C68 C67 C66 120.3(4) . . ?
C68 C67 H67 119.9 . . ?
N12 C68 C67 120.9(4) . . ?
N12 C68 H68 119.5 . . ?
C67 C68 H68 119.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Os1 O1 C1 C2 103.3(3) . . . . ?
Os1 O1 C1 C6 -82.5(4) . . . . ?
Os1 N1 C13 C14 -168.7(3) . . . . ?
Os1 N1 C17 N2 -11.3(4) . . . . ?
Os1 N1 C17 C16 169.6(3) . . . . ?
Os1 O2 C12 C7 -79.0(4) . . . . ?
Os1 O2 C12 C11 105.3(3) . . . . ?
Os1 N3 C23 C18 134.9(3) . . . . ?
Os1 N3 C23 C22 -44.6(5) . . . . ?
Os1 N4 N5 C30 14.0(4) . . . . ?
Os1 N4 C29 C24 -45.4(5) . . . . ?
Os1 N4 C29 C28 133.3(3) . . . . ?
Os1 N6 C30 N5 -11.3(4) . . . . ?
Os1 N6 C30 C31 171.8(3) . . . . ?
Os1 N6 C34 C33 -171.7(3) . . . . ?
O1 C1 C2 C3 172.8(3) . . . . ?
O1 C1 C6 C5 -173.1(3) . . . . ?
O1 C1 C6 C7 5.8(5) . . . . ?
N1 C13 C14 C15 -0.1(6) . . . . ?
C1 C2 C3 C4 1.2(6) . . . . ?
C1 C6 C7 C8 -132.6(4) . . . . ?
C1 C6 C7 C12 50.2(5) . . . . ?
Os2 O3 C35 C36 104.5(3) . . . . ?
Os2 O3 C35 C40 -81.0(4) . . . . ?
Os2 O4 C46 C41 -81.2(4) . . . . ?
Os2 O4 C46 C45 103.9(3) . . . . ?
Os2 N7 C47 C48 -171.0(3) . . . . ?
Os2 N7 C51 N8 -11.7(4) . . . . ?
Os2 N7 C51 C50 171.9(3) . . . . ?
Os2 N9 C52 C53 133.5(3) . . . . ?
Os2 N9 C52 C57 -44.9(5) . . . . ?
Os2 N10 N11 C64 11.0(4) . . . . ?
Os2 N10 C58 C59 -41.5(5) . . . . ?
Os2 N10 C58 C63 140.3(3) . . . . ?
Os2 N12 C64 N11 -10.0(4) . . . . ?
Os2 N12 C64 C65 174.4(3) . . . . ?
Os2 N12 C68 C67 -172.9(3) . . . . ?
N2 N3 C23 C18 -35.4(4) . . . . ?
N2 N3 C23 C22 145.2(3) . . . . ?
C2 C1 C6 C5 1.1(6) . . . . ?
C2 C1 C6 C7 180.0(3) . . . . ?
C2 C3 C4 C5 -0.7(7) . . . . ?
O3 C35 C36 C37 174.2(3) . . . . ?
O3 C35 C40 C39 -173.4(3) . . . . ?
O3 C35 C40 C41 4.7(5) . . . . ?
N3 N2 C17 N1 0.7(5) . . . . ?
N3 N2 C17 C16 179.7(3) . . . . ?
C3 C4 C5 C6 0.5(7) . . . . ?
N4 N5 C30 N6 -1.2(5) . . . . ?
N4 N5 C30 C31 175.8(3) . . . . ?
C4 C5 C6 C1 -0.7(6) . . . . ?
C4 C5 C6 C7 -179.6(4) . . . . ?
N5 N4 C29 C24 150.6(3) . . . . ?
N5 N4 C29 C28 -30.8(5) . . . . ?
N5 C30 C31 C32 -175.1(3) . . . . ?
C5 C6 C7 C8 46.3(5) . . . . ?
C5 C6 C7 C12 -130.9(4) . . . . ?
N6 C30 C31 C32 1.8(5) . . . . ?
C6 C1 C2 C3 -1.3(6) . . . . ?
C6 C7 C8 C9 -176.8(4) . . . . ?
C6 C7 C12 O2 1.5(5) . . . . ?
C6 C7 C12 C11 177.2(3) . . . . ?
N7 C47 C48 C49 1.0(6) . . . . ?
C7 C8 C9 C10 -0.4(6) . . . . ?
N8 N9 C52 C53 -36.9(4) . . . . ?
N8 N9 C52 C57 144.8(3) . . . . ?
C8 C7 C12 O2 -175.7(3) . . . . ?
C8 C7 C12 C11 0.0(5) . . . . ?
C8 C9 C10 C11 0.0(6) . . . . ?
N9 N8 C51 N7 1.7(4) . . . . ?
N9 N8 C51 C50 178.2(3) . . . . ?
N9 C52 C53 C54 -176.7(3) . . . . ?
N9 C52 C57 C56 178.3(3) . . . . ?
C9 C10 C11 C12 0.4(6) . . . . ?
N10 N11 C64 N12 -0.1(5) . . . . ?
N10 N11 C64 C65 175.5(3) . . . . ?
N10 C58 C59 C60 -176.9(3) . . . . ?
N10 C58 C63 C62 178.2(3) . . . . ?
C10 C11 C12 O2 175.4(3) . . . . ?
C10 C11 C12 C7 -0.4(5) . . . . ?
N11 N10 C58 C59 141.7(3) . . . . ?
N11 N10 C58 C63 -36.5(4) . . . . ?
N11 C64 C65 C66 -175.7(4) . . . . ?
N12 C64 C65 C66 -0.2(6) . . . . ?
C12 C7 C8 C9 0.4(5) . . . . ?
C13 N1 C17 N2 176.3(3) . . . . ?
C13 N1 C17 C16 -2.8(5) . . . . ?
C13 C14 C15 C16 -1.8(6) . . . . ?
C14 C15 C16 C17 1.4(6) . . . . ?
C15 C16 C17 N1 0.9(5) . . . . ?
C15 C16 C17 N2 -178.1(4) . . . . ?
C17 N1 C13 C14 2.4(5) . . . . ?
C17 N2 N3 Os1 11.2(4) . . . . ?
C17 N2 N3 C23 -177.6(3) . . . . ?
C18 C19 C20 C21 -0.5(6) . . . . ?
C19 C18 C23 N3 -178.9(3) . . . . ?
C19 C18 C23 C22 0.6(6) . . . . ?
C19 C20 C21 C22 0.4(6) . . . . ?
C20 C21 C22 C23 0.1(5) . . . . ?
C21 C22 C23 N3 178.8(3) . . . . ?
C21 C22 C23 C18 -0.6(5) . . . . ?
C23 C18 C19 C20 0.0(6) . . . . ?
C24 C25 C26 C27 -1.0(6) . . . . ?
C25 C24 C29 N4 -179.9(3) . . . . ?
C25 C24 C29 C28 1.5(6) . . . . ?
C25 C26 C27 C28 1.0(6) . . . . ?
C26 C27 C28 C29 0.3(6) . . . . ?
C27 C28 C29 N4 179.8(3) . . . . ?
C27 C28 C29 C24 -1.5(6) . . . . ?
C29 N4 N5 C30 179.6(3) . . . . ?
C29 C24 C25 C26 -0.2(6) . . . . ?
C30 N6 C34 C33 2.0(5) . . . . ?
C30 C31 C32 C33 0.3(5) . . . . ?
C31 C32 C33 C34 -1.2(6) . . . . ?
C32 C33 C34 N6 0.0(6) . . . . ?
C34 N6 C30 N5 174.0(3) . . . . ?
C34 N6 C30 C31 -3.0(5) . . . . ?
C35 C36 C37 C38 -0.9(5) . . . . ?
C35 C40 C41 C42 -134.8(4) . . . . ?
C35 C40 C41 C46 48.7(5) . . . . ?
C36 C35 C40 C39 1.2(5) . . . . ?
C36 C35 C40 C41 179.3(3) . . . . ?
C36 C37 C38 C39 1.4(5) . . . . ?
C37 C38 C39 C40 -0.5(5) . . . . ?
C38 C39 C40 C35 -0.8(5) . . . . ?
C38 C39 C40 C41 -178.9(3) . . . . ?
C39 C40 C41 C42 43.2(5) . . . . ?
C39 C40 C41 C46 -133.2(3) . . . . ?
C40 C35 C36 C37 -0.4(5) . . . . ?
C40 C41 C42 C43 -178.0(3) . . . . ?
C40 C41 C46 O4 3.4(5) . . . . ?
C40 C41 C46 C45 178.3(3) . . . . ?
C41 C42 C43 C44 0.3(6) . . . . ?
C42 C41 C46 O4 -173.2(3) . . . . ?
C42 C41 C46 C45 1.8(5) . . . . ?
C42 C43 C44 C45 0.6(6) . . . . ?
C43 C44 C45 C46 -0.3(6) . . . . ?
C44 C45 C46 O4 174.0(3) . . . . ?
C44 C45 C46 C41 -0.9(5) . . . . ?
C46 C41 C42 C43 -1.5(5) . . . . ?
C47 N7 C51 N8 177.4(3) . . . . ?
C47 N7 C51 C50 1.0(5) . . . . ?
C47 C48 C49 C50 0.6(6) . . . . ?
C48 C49 C50 C51 -1.3(6) . . . . ?
C49 C50 C51 N7 0.5(6) . . . . ?
C49 C50 C51 N8 -175.9(3) . . . . ?
C51 N7 C47 C48 -1.8(5) . . . . ?
C51 N8 N9 Os2 10.0(4) . . . . ?
C51 N8 N9 C52 -178.8(3) . . . . ?
C52 C53 C54 C55 -1.6(6) . . . . ?
C53 C52 C57 C56 -0.1(6) . . . . ?
C53 C54 C55 C56 -0.1(6) . . . . ?
C54 C55 C56 C57 1.8(6) . . . . ?
C55 C56 C57 C52 -1.7(6) . . . . ?
C57 C52 C53 C54 1.7(5) . . . . ?
C58 N10 N11 C64 -171.9(3) . . . . ?
C58 C59 C60 C61 -1.5(6) . . . . ?
C59 C58 C63 C62 0.0(6) . . . . ?
C59 C60 C61 C62 0.3(6) . . . . ?
C60 C61 C62 C63 1.1(6) . . . . ?
C61 C62 C63 C58 -1.3(6) . . . . ?
C63 C58 C59 C60 1.4(6) . . . . ?
C64 N12 C68 C67 1.4(6) . . . . ?
C64 C65 C66 C67 0.5(7) . . . . ?
C65 C66 C67 C68 0.2(7) . . . . ?
C66 C67 C68 N12 -1.2(7) . . . . ?
C68 N12 C64 N11 174.9(3) . . . . ?
C68 N12 C64 C65 -0.7(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
