#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:02:46 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179228 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/48/4314810.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4314810
loop_
_publ_author_name
'Jun-Fang Guo'
'Wai-Fun Yeung'
'Pui-Ha Lau'
'Xiu-Teng Wang'
'Song Gao'
'Wing-Tak Wong'
'Stephen Sin-Yin Chui'
'Chi-Ming Che'
'Wai-Yeung Wong'
'Tai-Chu Lau'
_publ_contact_author_address
;
Department of Biology and Chemistry
City University of Hong Kong
Tat Chee Road,
Kowloon Tong, 
Hong Kong.
;
_publ_contact_author_email       BHTCLAU@cityu.edu.hk
_publ_contact_author_fax         (852)27887406
_publ_contact_author_name        'Prof. T. C. Lau'
_publ_contact_author_phone       (852)27887811
_publ_section_title
;
 trans-[OsIII(salen)(CN)2]-: A New Paramagnetic Building Block for the
 Construction of Molecule-Based Magnetic Materials
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1607
_journal_page_last               1614
_journal_paper_doi               10.1021/ic9020178
_journal_volume                  49
_journal_year                    2010
_chemical_formula_moiety         'C45 H49 Cu N11 O4 Os2, C H4 O'
_chemical_formula_sum            'C46 H53 Cu N11 O5 Os2'
_chemical_formula_weight         1283.93
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2008-07-22
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 109.487(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.854(2)
_cell_length_b                   13.4332(17)
_cell_length_c                   21.843(3)
_cell_measurement_reflns_used    31329
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.51
_cell_measurement_theta_min      1.81
_cell_volume                     4662.0(10)
_computing_cell_refinement       'SAINT v7.34A(Bruker, 2006)'
_computing_data_collection       'SMART (Bruker, 1996)'
_computing_data_reduction
'CrystalStructure (Rigaku/MSC and Rigaku Corporation, 2004)'
_computing_molecular_graphics    'ORTEP-II (Johnson, 1976)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD'
_diffrn_measurement_method       'ω & φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0246
_diffrn_reflns_av_sigmaI/netI    0.0287
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            30547
_diffrn_reflns_theta_full        27.51
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         1.81
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.948
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.567
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            dark-brown
_exptl_crystal_density_diffrn    1.829
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2508
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.392
_refine_diff_density_min         -0.910
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     587
_refine_ls_number_reflns         10612
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.0404
_refine_ls_R_factor_gt           0.0255
_refine_ls_shift/su_max          0.017
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0299P)²+3.9877P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0576
_refine_ls_wR_factor_ref         0.0638
_reflns_number_gt                8555
_reflns_number_total             10612
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ic9020178_si_002.cif
_cod_data_source_block           wt1655w-shelxl
_cod_original_cell_volume        4661.8(10)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4314810
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Os1 Os 0.007028(9) 0.679034(10) 0.304018(7) 0.03300(4) Uani 1 1 d . . .
Os2 Os 0.424497(10) 1.026275(12) 0.313793(8) 0.04434(5) Uani 1 1 d . . .
Cu1 Cu 0.13954(3) 0.88043(3) 0.14782(2) 0.03421(10) Uani 1 1 d . . .
O1 O -0.02029(17) 0.79352(19) 0.35468(13) 0.0424(6) Uani 1 1 d . . .
O2 O 0.12520(16) 0.6586(2) 0.36658(13) 0.0436(6) Uani 1 1 d . . .
O3 O 0.37827(19) 1.1585(2) 0.33178(14) 0.0501(7) Uani 1 1 d . . .
O4 O 0.44579(18) 1.0795(2) 0.23309(15) 0.0539(7) Uani 1 1 d . . .
O5 O 0.1166(4) 0.8991(5) 0.4436(3) 0.139(2) Uani 1 1 d . . .
H1 H 0.0696 0.8653 0.4129 0.167 Uiso 1 1 d . . .
N1 N 0.0674(2) 1.0021(2) 0.13507(16) 0.0426(7) Uani 1 1 d . . .
N2 N 0.0874(2) 0.8191(2) 0.22102(18) 0.0489(8) Uani 1 1 d . . .
N3 N 0.2417(2) 0.9558(3) 0.22090(19) 0.0551(9) Uani 1 1 d . . .
N4 N 0.6092(3) 1.0851(4) 0.4086(3) 0.0944(17) Uani 1 1 d . . .
N5 N -0.1115(2) 0.6789(2) 0.24222(15) 0.0404(7) Uani 1 1 d . . .
N6 N 0.0202(2) 0.5698(2) 0.24604(15) 0.0415(7) Uani 1 1 d . . .
N7 N 0.4083(2) 0.9630(3) 0.39178(18) 0.0520(9) Uani 1 1 d . . .
N8 N 0.4662(2) 0.8902(3) 0.30190(19) 0.0529(9) Uani 1 1 d . . .
N9 N 0.2158(2) 0.7580(3) 0.14977(17) 0.0500(8) Uani 1 1 d . . .
N10 N 0.1795(2) 0.9219(3) 0.06470(18) 0.0506(8) Uani 1 1 d . . .
N11 N 0.0459(2) 0.7935(3) 0.07139(17) 0.0517(9) Uani 1 1 d . . .
C1 C -0.0381(2) 0.5716(3) 0.35026(17) 0.0360(8) Uani 1 1 d . . .
C2 C 0.0564(2) 0.7742(3) 0.25207(18) 0.0391(8) Uani 1 1 d . . .
C3 C 0.3056(3) 0.9842(3) 0.2546(2) 0.0447(9) Uani 1 1 d . . .
C4 C 0.5435(3) 1.0674(4) 0.3730(2) 0.0601(12) Uani 1 1 d . . .
C5 C -0.0979(3) 0.8087(3) 0.35635(19) 0.0432(9) Uani 1 1 d . . .
C6 C -0.1058(3) 0.8737(3) 0.4048(2) 0.0583(12) Uani 1 1 d . . .
H6 H -0.0580 0.9022 0.4343 0.070 Uiso 1 1 calc R . .
C7 C -0.1849(4) 0.8955(4) 0.4087(3) 0.0764(16) Uani 1 1 d . . .
H7 H -0.1892 0.9386 0.4407 0.092 Uiso 1 1 calc R . .
C8 C -0.2571(4) 0.8540(5) 0.3654(3) 0.0805(17) Uani 1 1 d . . .
H8 H -0.3095 0.8688 0.3685 0.097 Uiso 1 1 calc R . .
C9 C -0.2507(3) 0.7918(4) 0.3188(3) 0.0670(14) Uani 1 1 d . . .
H9 H -0.2995 0.7637 0.2903 0.080 Uiso 1 1 calc R . .
C10 C -0.1723(3) 0.7678(3) 0.3117(2) 0.0477(10) Uani 1 1 d . . .
C11 C -0.1762(3) 0.7103(3) 0.2552(2) 0.0488(10) Uani 1 1 d . . .
H11 H -0.2292 0.6948 0.2261 0.059 Uiso 1 1 calc R . .
C12 C -0.1210(3) 0.6226(3) 0.18204(19) 0.0527(11) Uani 1 1 d . . .
H12A H -0.1082 0.6651 0.1506 0.063 Uiso 1 1 calc R . .
H12B H -0.1784 0.5989 0.1631 0.063 Uiso 1 1 calc R . .
C13 C -0.0610(3) 0.5357(3) 0.1994(2) 0.0523(11) Uani 1 1 d . . .
H13A H -0.0841 0.4830 0.2187 0.063 Uiso 1 1 calc R . .
H13B H -0.0525 0.5097 0.1606 0.063 Uiso 1 1 calc R . .
C14 C 0.0896(3) 0.5268(3) 0.2497(2) 0.0515(11) Uani 1 1 d . . .
H14 H 0.0871 0.4762 0.2200 0.062 Uiso 1 1 calc R . .
C15 C 0.1710(3) 0.5501(3) 0.2959(2) 0.0492(10) Uani 1 1 d . . .
C16 C 0.2417(4) 0.5052(4) 0.2860(3) 0.0674(14) Uani 1 1 d . . .
H16 H 0.2334 0.4623 0.2510 0.081 Uiso 1 1 calc R . .
C17 C 0.3216(3) 0.5230(4) 0.3261(3) 0.0777(17) Uani 1 1 d . . .
H17 H 0.3671 0.4938 0.3180 0.093 Uiso 1 1 calc R . .
C18 C 0.3345(3) 0.5848(4) 0.3791(3) 0.0694(14) Uani 1 1 d . . .
H18 H 0.3890 0.5968 0.4067 0.083 Uiso 1 1 calc R . .
C19 C 0.2683(3) 0.6284(4) 0.3915(2) 0.0584(12) Uani 1 1 d . . .
H19 H 0.2786 0.6687 0.4280 0.070 Uiso 1 1 calc R . .
C20 C 0.1852(2) 0.6140(3) 0.3505(2) 0.0447(9) Uani 1 1 d . . .
C21 C 0.3614(3) 1.1800(3) 0.3852(2) 0.0477(10) Uani 1 1 d . . .
C22 C 0.3342(3) 1.2766(3) 0.3911(2) 0.0568(11) Uani 1 1 d . . .
H22 H 0.3330 1.3233 0.3594 0.068 Uiso 1 1 calc R . .
C23 C 0.3090(4) 1.3050(4) 0.4423(3) 0.0723(14) Uani 1 1 d . . .
H23 H 0.2907 1.3698 0.4444 0.087 Uiso 1 1 calc R . .
C24 C 0.3109(4) 1.2376(5) 0.4908(3) 0.0803(16) Uani 1 1 d . . .
H24 H 0.2937 1.2566 0.5254 0.096 Uiso 1 1 calc R . .
C25 C 0.3385(3) 1.1429(4) 0.4871(2) 0.0691(14) Uani 1 1 d . . .
H25 H 0.3399 1.0981 0.5199 0.083 Uiso 1 1 calc R . .
C26 C 0.3648(3) 1.1102(3) 0.4359(2) 0.0520(10) Uani 1 1 d . . .
C27 C 0.3874(3) 1.0071(4) 0.4360(2) 0.0566(12) Uani 1 1 d . . .
H27 H 0.3868 0.9690 0.4714 0.068 Uiso 1 1 calc R . .
C28 C 0.4185(4) 0.8536(3) 0.3929(3) 0.0688(14) Uani 1 1 d . . .
H28A H 0.3646 0.8221 0.3712 0.083 Uiso 1 1 calc R . .
H28B H 0.4392 0.8302 0.4374 0.083 Uiso 1 1 calc R . .
C29 C 0.4801(3) 0.8262(4) 0.3589(3) 0.0710(14) Uani 1 1 d . . .
H29A H 0.5372 0.8346 0.3884 0.085 Uiso 1 1 calc R . .
H29B H 0.4725 0.7570 0.3455 0.085 Uiso 1 1 calc R . .
C30 C 0.4832(3) 0.8599(4) 0.2519(3) 0.0592(12) Uani 1 1 d . . .
H30 H 0.5039 0.7954 0.2533 0.071 Uiso 1 1 calc R . .
C31 C 0.4732(3) 0.9168(4) 0.1939(2) 0.0566(12) Uani 1 1 d . . .
C32 C 0.4821(3) 0.8652(4) 0.1403(3) 0.0722(15) Uani 1 1 d . . .
H32 H 0.4972 0.7984 0.1453 0.087 Uiso 1 1 calc R . .
C33 C 0.4695(3) 0.9091(5) 0.0817(3) 0.0761(15) Uani 1 1 d . . .
H33 H 0.4764 0.8729 0.0475 0.091 Uiso 1 1 calc R . .
C34 C 0.4464(3) 1.0088(5) 0.0737(3) 0.0705(15) Uani 1 1 d . . .
H34 H 0.4364 1.0392 0.0336 0.085 Uiso 1 1 calc R . .
C35 C 0.4383(3) 1.0629(4) 0.1247(2) 0.0590(12) Uani 1 1 d . . .
H35 H 0.4231 1.1296 0.1182 0.071 Uiso 1 1 calc R . .
C36 C 0.4523(3) 1.0206(3) 0.1868(2) 0.0519(10) Uani 1 1 d . . .
C37 C 0.2797(3) 0.7956(4) 0.1222(3) 0.0709(15) Uani 1 1 d . . .
H37A H 0.3182 0.8394 0.1536 0.085 Uiso 1 1 calc R . .
H37B H 0.3121 0.7397 0.1151 0.085 Uiso 1 1 calc R . .
C38 C 0.2433(3) 0.8497(4) 0.0607(3) 0.0704(15) Uani 1 1 d . . .
H38A H 0.2176 0.8026 0.0261 0.084 Uiso 1 1 calc R . .
H38B H 0.2877 0.8844 0.0504 0.084 Uiso 1 1 calc R . .
C39 C 0.1005(3) 0.9137(4) 0.0087(2) 0.0534(11) Uani 1 1 d . . .
H39A H 0.1134 0.9197 -0.0312 0.064 Uiso 1 1 calc R . .
H39B H 0.0636 0.9684 0.0102 0.064 Uiso 1 1 calc R . .
C40 C 0.0553(3) 0.8178(4) 0.0078(2) 0.0596(12) Uani 1 1 d . . .
H40A H 0.0000 0.8215 -0.0250 0.072 Uiso 1 1 calc R . .
H40B H 0.0860 0.7645 -0.0043 0.072 Uiso 1 1 calc R . .
C41 C 0.0723(3) 0.6909(3) 0.0929(2) 0.0623(12) Uani 1 1 d . . .
H41A H 0.0427 0.6449 0.0587 0.075 Uiso 1 1 calc R . .
H41B H 0.0564 0.6759 0.1307 0.075 Uiso 1 1 calc R . .
C42 C 0.1648(3) 0.6758(3) 0.1095(3) 0.0668(13) Uani 1 1 d . . .
H42A H 0.1805 0.6135 0.1329 0.080 Uiso 1 1 calc R . .
H42B H 0.1780 0.6705 0.0696 0.080 Uiso 1 1 calc R . .
C43 C 0.2611(3) 0.7227(4) 0.2161(3) 0.0721(14) Uani 1 1 d . . .
H43A H 0.2926 0.7767 0.2416 0.086 Uiso 1 1 calc R . .
H43B H 0.2988 0.6700 0.2145 0.086 Uiso 1 1 calc R . .
H43C H 0.2214 0.6984 0.2355 0.086 Uiso 1 1 calc R . .
C44 C 0.2112(3) 1.0248(4) 0.0691(3) 0.0723(15) Uani 1 1 d . . .
H44A H 0.2623 1.0304 0.1054 0.087 Uiso 1 1 calc R . .
H44B H 0.1699 1.0696 0.0748 0.087 Uiso 1 1 calc R . .
H44C H 0.2221 1.0414 0.0299 0.087 Uiso 1 1 calc R . .
C45 C -0.0405(3) 0.8123(4) 0.0702(3) 0.0760(16) Uani 1 1 d . . .
H45A H -0.0562 0.8795 0.0563 0.091 Uiso 1 1 calc R . .
H45B H -0.0435 0.8030 0.1130 0.091 Uiso 1 1 calc R . .
H45C H -0.0783 0.7669 0.0406 0.091 Uiso 1 1 calc R . .
C46 C 0.1976(4) 0.8953(5) 0.4351(3) 0.097(2) Uani 1 1 d . . .
H2 H 0.1913 0.8889 0.3904 0.117 Uiso 1 1 d . . .
H3 H 0.2290 0.8391 0.4590 0.117 Uiso 1 1 d . . .
H4 H 0.2286 0.9553 0.4524 0.117 Uiso 1 1 d . . .
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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
N6 Os1 N5 82.48(14) . . ?
N6 Os1 O2 92.05(12) . . ?
N5 Os1 O2 172.12(12) . . ?
N6 Os1 O1 173.02(12) . . ?
N5 Os1 O1 90.66(12) . . ?
O2 Os1 O1 94.91(11) . . ?
N6 Os1 C1 86.17(13) . . ?
N5 Os1 C1 83.15(13) . . ?
O2 Os1 C1 90.86(12) . . ?
O1 Os1 C1 94.36(13) . . ?
N6 Os1 C2 87.45(13) . . ?
N5 Os1 C2 97.18(14) . . ?
O2 Os1 C2 88.19(13) . . ?
O1 Os1 C2 92.12(13) . . ?
C1 Os1 C2 173.51(14) . . ?
N7 Os2 N8 82.90(16) . . ?
N7 Os2 O3 92.10(14) . . ?
N8 Os2 O3 174.89(13) . . ?
N7 Os2 O4 175.02(14) . . ?
N8 Os2 O4 92.13(14) . . ?
O3 Os2 O4 92.87(12) . . ?
N7 Os2 C4 87.75(17) . . ?
N8 Os2 C4 90.90(18) . . ?
O3 Os2 C4 90.01(17) . . ?
O4 Os2 C4 91.91(16) . . ?
N7 Os2 C3 92.11(15) . . ?
N8 Os2 C3 88.76(15) . . ?
O3 Os2 C3 90.33(14) . . ?
O4 Os2 C3 88.20(14) . . ?
C4 Os2 C3 179.64(18) . . ?
N1 Cu1 N9 172.82(13) . . ?
N1 Cu1 N3 91.00(14) . . ?
N9 Cu1 N3 91.19(14) . . ?
N1 Cu1 N10 90.98(13) . . ?
N9 Cu1 N10 82.00(13) . . ?
N3 Cu1 N10 95.87(14) . . ?
N1 Cu1 N11 94.55(14) . . ?
N9 Cu1 N11 82.98(14) . . ?
N3 Cu1 N11 173.81(14) . . ?
N10 Cu1 N11 81.33(13) . . ?
N1 Cu1 N2 92.04(13) . . ?
N9 Cu1 N2 94.68(14) . . ?
N3 Cu1 N2 92.91(14) . . ?
N10 Cu1 N2 170.67(13) . . ?
N11 Cu1 N2 89.63(13) . . ?
C5 O1 Os1 122.1(2) . . ?
C20 O2 Os1 123.4(2) . . ?
C21 O3 Os2 124.9(3) . . ?
C36 O4 Os2 122.4(3) . . ?
C46 O5 H1 119.3 . . ?
C1 N1 Cu1 157.2(3) 2 . ?
C2 N2 Cu1 168.7(3) . . ?
C3 N3 Cu1 166.3(4) . . ?
C11 N5 C12 121.0(4) . . ?
C11 N5 Os1 125.4(3) . . ?
C12 N5 Os1 112.8(3) . . ?
C14 N6 C13 121.2(4) . . ?
C14 N6 Os1 125.7(3) . . ?
C13 N6 Os1 113.0(3) . . ?
C27 N7 C28 120.6(4) . . ?
C27 N7 Os2 126.6(3) . . ?
C28 N7 Os2 112.8(3) . . ?
C30 N8 C29 121.2(4) . . ?
C30 N8 Os2 125.9(3) . . ?
C29 N8 Os2 112.8(3) . . ?
C43 N9 C37 107.4(4) . . ?
C43 N9 C42 110.5(4) . . ?
C37 N9 C42 111.4(4) . . ?
C43 N9 Cu1 112.9(3) . . ?
C37 N9 Cu1 104.4(3) . . ?
C42 N9 Cu1 110.1(3) . . ?
C38 N10 C44 111.5(4) . . ?
C38 N10 C39 112.1(4) . . ?
C44 N10 C39 109.3(4) . . ?
C38 N10 Cu1 108.1(3) . . ?
C44 N10 Cu1 112.8(3) . . ?
C39 N10 Cu1 102.8(2) . . ?
C45 N11 C41 111.0(4) . . ?
C45 N11 C40 111.1(4) . . ?
C41 N11 C40 112.9(4) . . ?
C45 N11 Cu1 112.1(3) . . ?
C41 N11 Cu1 100.9(3) . . ?
C40 N11 Cu1 108.5(3) . . ?
N1 C1 Os1 166.9(3) 2_545 . ?
N2 C2 Os1 173.1(3) . . ?
N3 C3 Os2 175.9(4) . . ?
N4 C4 Os2 175.4(4) . . ?
O1 C5 C6 116.9(4) . . ?
O1 C5 C10 124.8(4) . . ?
C6 C5 C10 118.2(4) . . ?
C7 C6 C5 120.4(5) . . ?
C7 C6 H6 119.8 . . ?
C5 C6 H6 119.8 . . ?
C8 C7 C6 120.9(5) . . ?
C8 C7 H7 119.5 . . ?
C6 C7 H7 119.5 . . ?
C9 C8 C7 119.4(5) . . ?
C9 C8 H8 120.3 . . ?
C7 C8 H8 120.3 . . ?
C8 C9 C10 122.4(5) . . ?
C8 C9 H9 118.8 . . ?
C10 C9 H9 118.8 . . ?
C5 C10 C9 118.6(4) . . ?
C5 C10 C11 125.2(4) . . ?
C9 C10 C11 116.0(4) . . ?
N5 C11 C10 124.4(4) . . ?
N5 C11 H11 117.8 . . ?
C10 C11 H11 117.8 . . ?
N5 C12 C13 107.9(3) . . ?
N5 C12 H12A 110.1 . . ?
C13 C12 H12A 110.1 . . ?
N5 C12 H12B 110.1 . . ?
C13 C12 H12B 110.1 . . ?
H12A C12 H12B 108.4 . . ?
N6 C13 C12 108.9(3) . . ?
N6 C13 H13A 109.9 . . ?
C12 C13 H13A 109.9 . . ?
N6 C13 H13B 109.9 . . ?
C12 C13 H13B 109.9 . . ?
H13A C13 H13B 108.3 . . ?
N6 C14 C15 125.6(4) . . ?
N6 C14 H14 117.2 . . ?
C15 C14 H14 117.2 . . ?
C16 C15 C20 118.0(4) . . ?
C16 C15 C14 117.0(4) . . ?
C20 C15 C14 124.9(4) . . ?
C17 C16 C15 121.9(5) . . ?
C17 C16 H16 119.0 . . ?
C15 C16 H16 119.0 . . ?
C16 C17 C18 119.5(5) . . ?
C16 C17 H17 120.3 . . ?
C18 C17 H17 120.3 . . ?
C19 C18 C17 120.9(5) . . ?
C19 C18 H18 119.5 . . ?
C17 C18 H18 119.5 . . ?
C18 C19 C20 121.5(5) . . ?
C18 C19 H19 119.3 . . ?
C20 C19 H19 119.3 . . ?
O2 C20 C19 117.2(4) . . ?
O2 C20 C15 124.6(4) . . ?
C19 C20 C15 118.2(4) . . ?
O3 C21 C22 117.3(4) . . ?
O3 C21 C26 124.9(4) . . ?
C22 C21 C26 117.7(4) . . ?
C23 C22 C21 122.2(5) . . ?
C23 C22 H22 118.9 . . ?
C21 C22 H22 118.9 . . ?
C22 C23 C24 120.3(5) . . ?
C22 C23 H23 119.8 . . ?
C24 C23 H23 119.8 . . ?
C25 C24 C23 119.0(5) . . ?
C25 C24 H24 120.5 . . ?
C23 C24 H24 120.5 . . ?
C24 C25 C26 122.9(5) . . ?
C24 C25 H25 118.6 . . ?
C26 C25 H25 118.6 . . ?
C25 C26 C27 117.1(4) . . ?
C25 C26 C21 117.8(4) . . ?
C27 C26 C21 124.9(4) . . ?
N7 C27 C26 125.9(4) . . ?
N7 C27 H27 117.1 . . ?
C26 C27 H27 117.1 . . ?
N7 C28 C29 109.2(4) . . ?
N7 C28 H28A 109.8 . . ?
C29 C28 H28A 109.8 . . ?
N7 C28 H28B 109.8 . . ?
C29 C28 H28B 109.8 . . ?
H28A C28 H28B 108.3 . . ?
N8 C29 C28 109.5(4) . . ?
N8 C29 H29A 109.8 . . ?
C28 C29 H29A 109.8 . . ?
N8 C29 H29B 109.8 . . ?
C28 C29 H29B 109.8 . . ?
H29A C29 H29B 108.2 . . ?
N8 C30 C31 125.8(4) . . ?
N8 C30 H30 117.1 . . ?
C31 C30 H30 117.1 . . ?
C32 C31 C36 118.6(5) . . ?
C32 C31 C30 117.1(5) . . ?
C36 C31 C30 124.3(4) . . ?
C33 C32 C31 122.8(5) . . ?
C33 C32 H32 118.6 . . ?
C31 C32 H32 118.6 . . ?
C32 C33 C34 119.0(5) . . ?
C32 C33 H33 120.5 . . ?
C34 C33 H33 120.5 . . ?
C35 C34 C33 120.5(5) . . ?
C35 C34 H34 119.8 . . ?
C33 C34 H34 119.8 . . ?
C34 C35 C36 122.3(5) . . ?
C34 C35 H35 118.8 . . ?
C36 C35 H35 118.8 . . ?
O4 C36 C35 117.7(4) . . ?
O4 C36 C31 125.6(4) . . ?
C35 C36 C31 116.8(4) . . ?
C38 C37 N9 113.5(4) . . ?
C38 C37 H37A 108.9 . . ?
N9 C37 H37A 108.9 . . ?
C38 C37 H37B 108.9 . . ?
N9 C37 H37B 108.9 . . ?
H37A C37 H37B 107.7 . . ?
C37 C38 N10 111.3(4) . . ?
C37 C38 H38A 109.4 . . ?
N10 C38 H38A 109.4 . . ?
C37 C38 H38B 109.4 . . ?
N10 C38 H38B 109.4 . . ?
H38A C38 H38B 108.0 . . ?
N10 C39 C40 112.9(4) . . ?
N10 C39 H39A 109.0 . . ?
C40 C39 H39A 109.0 . . ?
N10 C39 H39B 109.0 . . ?
C40 C39 H39B 109.0 . . ?
H39A C39 H39B 107.8 . . ?
N11 C40 C39 113.0(4) . . ?
N11 C40 H40A 109.0 . . ?
C39 C40 H40A 109.0 . . ?
N11 C40 H40B 109.0 . . ?
C39 C40 H40B 109.0 . . ?
H40A C40 H40B 107.8 . . ?
N11 C41 C42 112.6(4) . . ?
N11 C41 H41A 109.1 . . ?
C42 C41 H41A 109.1 . . ?
N11 C41 H41B 109.1 . . ?
C42 C41 H41B 109.1 . . ?
H41A C41 H41B 107.8 . . ?
N9 C42 C41 113.0(4) . . ?
N9 C42 H42A 109.0 . . ?
C41 C42 H42A 109.0 . . ?
N9 C42 H42B 109.0 . . ?
C41 C42 H42B 109.0 . . ?
H42A C42 H42B 107.8 . . ?
N9 C43 H43A 109.5 . . ?
N9 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
N9 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
N10 C44 H44A 109.5 . . ?
N10 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
N10 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
N11 C45 H45A 109.5 . . ?
N11 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
N11 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
O5 C46 H2 110.5 . . ?
O5 C46 H3 109.2 . . ?
H2 C46 H3 109.6 . . ?
O5 C46 H4 109.4 . . ?
H2 C46 H4 109.9 . . ?
H3 C46 H4 108.3 . . ?
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 N6 1.999(3) . ?
Os1 N5 2.004(3) . ?
Os1 O2 2.023(3) . ?
Os1 O1 2.035(3) . ?
Os1 C1 2.048(4) . ?
Os1 C2 2.061(4) . ?
Os2 N7 2.003(4) . ?
Os2 N8 2.006(4) . ?
Os2 O3 2.030(3) . ?
Os2 O4 2.042(3) . ?
Os2 C4 2.066(5) . ?
Os2 C3 2.068(4) . ?
Cu1 N1 2.001(3) . ?
Cu1 N9 2.079(3) . ?
Cu1 N3 2.169(4) . ?
Cu1 N10 2.208(4) . ?
Cu1 N11 2.210(4) . ?
Cu1 N2 2.223(3) . ?
O1 C5 1.337(5) . ?
O2 C20 1.320(5) . ?
O3 C21 1.323(5) . ?
O4 C36 1.317(5) . ?
O5 C46 1.438(8) . ?
O5 H1 0.9641 . ?
N1 C1 1.150(5) 2 ?
N2 C2 1.154(5) . ?
N3 C3 1.148(5) . ?
N4 C4 1.146(6) . ?
N5 C11 1.287(5) . ?
N5 C12 1.478(5) . ?
N6 C14 1.282(5) . ?
N6 C13 1.480(5) . ?
N7 C27 1.278(6) . ?
N7 C28 1.479(6) . ?
N8 C30 1.284(6) . ?
N8 C29 1.465(6) . ?
N9 C43 1.473(6) . ?
N9 C37 1.488(6) . ?
N9 C42 1.492(6) . ?
N10 C38 1.472(6) . ?
N10 C44 1.473(6) . ?
N10 C39 1.481(5) . ?
N11 C45 1.471(6) . ?
N11 C41 1.475(6) . ?
N11 C40 1.485(5) . ?
C1 N1 1.150(5) 2_545 ?
C5 C6 1.412(6) . ?
C5 C10 1.417(6) . ?
C6 C7 1.394(7) . ?
C6 H6 0.9300 . ?
C7 C8 1.385(8) . ?
C7 H7 0.9300 . ?
C8 C9 1.348(8) . ?
C8 H8 0.9300 . ?
C9 C10 1.418(6) . ?
C9 H9 0.9300 . ?
C10 C11 1.439(6) . ?
C11 H11 0.9300 . ?
C12 C13 1.508(6) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 C15 1.440(6) . ?
C14 H14 0.9300 . ?
C15 C16 1.416(6) . ?
C15 C20 1.424(6) . ?
C16 C17 1.360(8) . ?
C16 H16 0.9300 . ?
C17 C18 1.381(8) . ?
C17 H17 0.9300 . ?
C18 C19 1.365(6) . ?
C18 H18 0.9300 . ?
C19 C20 1.402(6) . ?
C19 H19 0.9300 . ?
C21 C22 1.396(6) . ?
C21 C26 1.437(6) . ?
C22 C23 1.375(7) . ?
C22 H22 0.9300 . ?
C23 C24 1.386(8) . ?
C23 H23 0.9300 . ?
C24 C25 1.366(8) . ?
C24 H24 0.9300 . ?
C25 C26 1.403(7) . ?
C25 H25 0.9300 . ?
C26 C27 1.436(7) . ?
C27 H27 0.9300 . ?
C28 C29 1.509(7) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 C31 1.441(7) . ?
C30 H30 0.9300 . ?
C31 C32 1.410(7) . ?
C31 C36 1.434(6) . ?
C32 C33 1.360(8) . ?
C32 H32 0.9300 . ?
C33 C34 1.389(8) . ?
C33 H33 0.9300 . ?
C34 C35 1.374(7) . ?
C34 H34 0.9300 . ?
C35 C36 1.416(7) . ?
C35 H35 0.9300 . ?
C37 C38 1.468(7) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C39 C40 1.493(6) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C41 C42 1.493(7) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C46 H2 0.9493 . ?
C46 H3 0.9688 . ?
C46 H4 0.9659 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
O5 H1 O1 . 0.96 1.89 2.849(7) 177
C11 H11 O3 2_545 0.93 2.46 3.373(6) 169
C13 H13A N2 2_545 0.97 2.58 3.493(5) 158
C37 H37B N4 2_645 0.97 2.61 3.577(8) 177
C39 H39A O2 4_575 0.97 2.54 3.408(5) 150
C43 H43A N3 . 0.96 2.54 3.154(7) 122
