#------------------------------------------------------------------------------
#$Date: 2016-03-25 16:42:11 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179985 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/79/7027930.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_7027930
loop_
_publ_author_name
'Fedushkin, Igor L.'
'Makarov, Valentin M.'
'Sokolov, Vladimir G.'
'Fukin, Georgy K.'
_publ_section_title
;
 Acenaphthene-1,2-diimine chromium complexes
;
_journal_issue                   38
_journal_name_full               'Dalton Transactions'
_journal_page_first              8047
_journal_page_last               8053
_journal_paper_doi               10.1039/b909814c
_journal_year                    2009
_chemical_formula_sum            'C104 H144 Cr N4 Na O8'
_chemical_formula_weight         1653.22
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   refall
_atom_sites_solution_primary     patt
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.8320(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.4096(6)
_cell_length_b                   21.0138(9)
_cell_length_c                   32.2379(14)
_cell_measurement_reflns_used    980
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29
_cell_measurement_theta_min      2
_cell_volume                     9083.3(7)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0610
_diffrn_reflns_av_sigmaI/netI    0.0538
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            37971
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.80
_exptl_absorpt_coefficient_mu    0.190
_exptl_absorpt_correction_T_max  0.9720
_exptl_absorpt_correction_T_min  0.9142
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1998)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.209
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rhombus
_exptl_crystal_F_000             3580
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.48
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.038
_refine_diff_density_min         -0.517
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     778
_refine_ls_number_reflns         8869
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.1013
_refine_ls_R_factor_gt           0.0662
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1026P)²+5.1786P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1617
_refine_ls_wR_factor_ref         0.1771
_reflns_number_gt                6206
_reflns_number_total             8869
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b909814csup1.cif
_cod_data_source_block           crbian1m
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7027930
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Cr1 Cr 0.0000 0.21473(2) 0.2500 0.01584(10) Uani 1 2 d S
N1 N 0.01062(12) 0.19458(7) 0.31127(5) 0.0183(4) Uani 1 1 d .
N2 N -0.14258(12) 0.23560(7) 0.26562(5) 0.0173(4) Uani 1 1 d .
C1 C -0.07922(14) 0.20378(9) 0.33111(6) 0.0189(4) Uani 1 1 d .
C2 C -0.15781(14) 0.22755(9) 0.30728(6) 0.0182(4) Uani 1 1 d .
C3 C -0.24353(15) 0.23925(9) 0.33443(6) 0.0200(5) Uani 1 1 d .
C4 C -0.21156(14) 0.21762(9) 0.37434(6) 0.0188(4) Uani 1 1 d .
C5 C -0.11244(15) 0.19514(9) 0.37400(6) 0.0208(5) Uani 1 1 d .
C6 C -0.07170(15) 0.17302(10) 0.41105(6) 0.0250(5) Uani 1 1 d D
H6 H -0.0058(6) 0.1586(8) 0.4149(6) 0.022(5) Uiso 1 1 d D
C7 C -0.13120(17) 0.17506(10) 0.44740(6) 0.0288(5) Uani 1 1 d D
H7 H -0.1013(12) 0.1608(9) 0.4720(3) 0.037(6) Uiso 1 1 d D
C8 C -0.22727(17) 0.19745(10) 0.44718(6) 0.0267(5) Uani 1 1 d .
H8 H -0.2655(19) 0.1950(12) 0.4720(8) 0.041(7) Uiso 1 1 d .
C9 C -0.27163(15) 0.21992(9) 0.40974(6) 0.0213(5) Uani 1 1 d .
C10 C -0.36888(16) 0.24545(10) 0.40418(6) 0.0250(5) Uani 1 1 d .
H10 H -0.4152(17) 0.2460(10) 0.4272(7) 0.030(6) Uiso 1 1 d .
C11 C -0.40010(16) 0.26717(10) 0.36617(6) 0.0248(5) Uani 1 1 d .
H11 H -0.4678(18) 0.2833(11) 0.3619(7) 0.032(6) Uiso 1 1 d .
C12 C -0.33806(15) 0.26458(10) 0.33051(6) 0.0240(5) Uani 1 1 d .
H12 H -0.3563(17) 0.2817(11) 0.3046(7) 0.030(6) Uiso 1 1 d .
C13 C 0.08472(14) 0.16795(10) 0.33827(6) 0.0205(4) Uani 1 1 d .
C14 C 0.09362(15) 0.10112(10) 0.34125(6) 0.0244(5) Uani 1 1 d .
C15 C 0.15394(16) 0.07595(10) 0.37282(7) 0.0285(5) Uani 1 1 d .
H15 H 0.1579(17) 0.0292(11) 0.3775(7) 0.033(6) Uiso 1 1 d .
C16 C 0.20636(17) 0.11525(11) 0.39978(6) 0.0306(5) Uani 1 1 d D
H16 H 0.2450(11) 0.0964(8) 0.4210(4) 0.042(7) Uiso 1 1 d D
C17 C 0.20402(16) 0.18029(11) 0.39424(6) 0.0274(5) Uani 1 1 d .
H17 H 0.2417(17) 0.2063(11) 0.4115(7) 0.029(6) Uiso 1 1 d .
C18 C 0.14429(15) 0.20807(10) 0.36345(6) 0.0215(5) Uani 1 1 d .
C19 C 0.03760(18) 0.05823(10) 0.31065(8) 0.0334(6) Uani 1 1 d .
H19 H 0.028(2) 0.0848(14) 0.2843(9) 0.060(8) Uiso 1 1 d .
C20 C 0.09584(19) -0.00128(12) 0.29953(8) 0.0416(7) Uani 1 1 d D
H20A H 0.058(2) -0.0275(13) 0.2791(8) 0.051(8) Uiso 1 1 d .
H20B H 0.102(3) -0.0260(7) 0.3240(4) 0.097(12) Uiso 1 1 d D
H20C H 0.1591(7) 0.0107(11) 0.2902(7) 0.054(8) Uiso 1 1 d D
C21 C -0.0661(2) 0.04153(15) 0.32349(12) 0.0729(10) Uani 1 1 d .
H21A H -0.0971 0.0140 0.3025 0.109 Uiso 1 1 calc R
H21B H -0.1055 0.0805 0.3263 0.109 Uiso 1 1 calc R
H21C H -0.0635 0.0192 0.3502 0.109 Uiso 1 1 calc R
C22 C 0.14266(16) 0.28018(10) 0.35778(6) 0.0243(5) Uani 1 1 d D
H22 H 0.1390(17) 0.2867(10) 0.3291(2) 0.029(6) Uiso 1 1 d D
C23 C 0.24140(18) 0.31102(11) 0.36943(7) 0.0301(5) Uani 1 1 d .
H23A H 0.2384(19) 0.3526(12) 0.3632(8) 0.041(7) Uiso 1 1 d .
H23B H 0.2472(19) 0.3101(11) 0.3977(8) 0.039(7) Uiso 1 1 d .
H23C H 0.3013(17) 0.2897(10) 0.3570(7) 0.028(6) Uiso 1 1 d .
C24 C 0.05872(17) 0.31281(10) 0.38141(7) 0.0284(5) Uani 1 1 d .
H24A H 0.0639(16) 0.3590(10) 0.3794(6) 0.025(6) Uiso 1 1 d .
H24B H -0.0081(18) 0.3030(10) 0.3727(7) 0.029(6) Uiso 1 1 d .
H24C H 0.0650(17) 0.3042(11) 0.4099(7) 0.032(6) Uiso 1 1 d .
C25 C -0.22697(14) 0.26210(9) 0.24445(6) 0.0189(4) Uani 1 1 d .
C26 C -0.30526(15) 0.22216(9) 0.23053(5) 0.0206(5) Uani 1 1 d .
C27 C -0.39345(16) 0.25040(10) 0.21673(6) 0.0245(5) Uani 1 1 d .
H27 H -0.4499(17) 0.2256(11) 0.2088(7) 0.027(6) Uiso 1 1 d .
C28 C -0.40446(15) 0.31579(10) 0.21567(6) 0.0253(5) Uani 1 1 d .
H28 H -0.4664(17) 0.3344(11) 0.2082(7) 0.030(6) Uiso 1 1 d .
C29 C -0.32520(16) 0.35470(9) 0.22671(6) 0.0236(5) Uani 1 1 d D
H29 H -0.3321(15) 0.3987(3) 0.2242(6) 0.017(5) Uiso 1 1 d D
C30 C -0.23492(15) 0.32898(9) 0.24071(6) 0.0202(5) Uani 1 1 d .
C31 C -0.29492(15) 0.14982(10) 0.23179(6) 0.0231(5) Uani 1 1 d .
H31 H -0.2283(17) 0.1423(10) 0.2298(6) 0.023(5) Uiso 1 1 d .
C32 C -0.33362(19) 0.12101(10) 0.27203(7) 0.0321(6) Uani 1 1 d .
H32A H -0.2979(19) 0.1343(11) 0.2966(8) 0.041(7) Uiso 1 1 d .
H32B H -0.3265(17) 0.0750(11) 0.2727(7) 0.032(6) Uiso 1 1 d .
H32C H -0.407(2) 0.1314(11) 0.2744(7) 0.037(7) Uiso 1 1 d .
C33 C -0.34730(17) 0.11778(10) 0.19510(7) 0.0294(5) Uani 1 1 d D
H33A H -0.3322(16) 0.0730(10) 0.1925(6) 0.025(6) Uiso 1 1 d .
H33B H -0.4161(18) 0.1223(10) 0.1958(7) 0.026(6) Uiso 1 1 d .
H33C H -0.3315(16) 0.1336(9) 0.1688(3) 0.038(7) Uiso 1 1 d D
C34 C -0.14746(15) 0.37183(9) 0.25204(6) 0.0223(5) Uani 1 1 d .
H34 H -0.0900(16) 0.3447(10) 0.2514(6) 0.022(5) Uiso 1 1 d .
C35 C -0.15229(18) 0.39390(11) 0.29725(7) 0.0341(6) Uani 1 1 d D
H35A H -0.0967(18) 0.4206(11) 0.3045(7) 0.034(6) Uiso 1 1 d .
H35B H -0.2067(8) 0.4203(7) 0.3028(7) 0.041(7) Uiso 1 1 d D
H35C H -0.1523(19) 0.3627(5) 0.3179(4) 0.036(6) Uiso 1 1 d D
C36 C -0.13818(18) 0.42871(11) 0.22309(7) 0.0321(6) Uani 1 1 d .
H36A H -0.0809(16) 0.4521(9) 0.2310(6) 0.017(5) Uiso 1 1 d .
H36B H -0.196(2) 0.4625(14) 0.2254(9) 0.061(8) Uiso 1 1 d .
H36C H -0.1347(19) 0.4189(12) 0.1927(8) 0.042(7) Uiso 1 1 d .
Na1 Na 0.5000 0.0000 0.5000 0.0223(3) Uani 1 2 d S
O1S O 0.56584(11) 0.00978(7) 0.43082(4) 0.0277(4) Uani 1 1 d .
O2S O 0.36370(11) -0.06698(7) 0.47489(4) 0.0293(4) Uani 1 1 d .
O3S O 0.40597(11) 0.09135(7) 0.48527(4) 0.0290(4) Uani 1 1 d .
O4S O 0.10208(17) 0.02625(11) 0.52688(7) 0.0718(7) Uani 1 1 d .
C1S C 0.50642(17) 0.01682(11) 0.39342(7) 0.0289(5) Uani 1 1 d .
H1SA H 0.4958(17) -0.0270(11) 0.3804(7) 0.028(6) Uiso 1 1 d .
H1SB H 0.4390(16) 0.0315(10) 0.4005(6) 0.022(5) Uiso 1 1 d .
C2S C 0.56589(18) 0.05953(12) 0.36523(7) 0.0345(6) Uani 1 1 d .
H2SA H 0.5572(16) 0.1022(10) 0.3709(6) 0.018(5) Uiso 1 1 d .
H2SB H 0.557(2) 0.0474(15) 0.3359(9) 0.069(9) Uiso 1 1 d .
C3S C 0.67304(18) 0.04332(12) 0.37736(7) 0.0327(6) Uani 1 1 d .
H3SA H 0.6959(19) 0.0048(12) 0.3655(8) 0.040(7) Uiso 1 1 d .
H3SB H 0.7215(17) 0.0774(10) 0.3697(6) 0.026(6) Uiso 1 1 d .
C4S C 0.66441(17) 0.03411(11) 0.42373(7) 0.0290(5) Uani 1 1 d .
H4SA H 0.7074(19) 0.0043(12) 0.4329(7) 0.038(7) Uiso 1 1 d .
H4SB H 0.6682(17) 0.0745(11) 0.4375(7) 0.028(6) Uiso 1 1 d .
C5S C 0.38721(18) -0.11623(11) 0.44528(7) 0.0317(6) Uani 1 1 d .
H5SA H 0.4563(17) -0.1097(10) 0.4354(6) 0.025(6) Uiso 1 1 d .
H5SB H 0.386(2) -0.1569(13) 0.4595(8) 0.049(8) Uiso 1 1 d .
C6S C 0.30656(19) -0.11258(11) 0.41203(7) 0.0345(6) Uani 1 1 d D
H6SA H 0.3029(19) -0.1505(5) 0.3969(5) 0.044(7) Uiso 1 1 d D
H6SB H 0.3239(19) -0.0807(12) 0.3924(8) 0.041(7) Uiso 1 1 d .
C7S C 0.21642(17) -0.09416(11) 0.43752(7) 0.0319(6) Uani 1 1 d D
H7SA H 0.1917(17) -0.1292(11) 0.4492(7) 0.026(6) Uiso 1 1 d .
H7SB H 0.1621(8) -0.0773(9) 0.4227(5) 0.051(8) Uiso 1 1 d D
C8S C 0.26103(18) -0.04823(11) 0.46878(7) 0.0352(6) Uani 1 1 d .
H8SA H 0.2554(19) -0.0051(12) 0.4592(8) 0.039(7) Uiso 1 1 d .
H8SB H 0.2213(19) -0.0500(12) 0.4950(8) 0.043(7) Uiso 1 1 d .
C9S C 0.44884(17) 0.14563(10) 0.46464(7) 0.0298(5) Uani 1 1 d .
H9SA H 0.4236(17) 0.1440(10) 0.4348(7) 0.025(6) Uiso 1 1 d .
H9SB H 0.5241(16) 0.1415(9) 0.4675(6) 0.021(5) Uiso 1 1 d .
C10S C 0.41129(19) 0.20371(10) 0.48763(7) 0.0327(6) Uani 1 1 d .
H10A H 0.4054(19) 0.2380(12) 0.4703(8) 0.041(7) Uiso 1 1 d .
H10B H 0.4588(17) 0.2156(10) 0.5104(7) 0.026(6) Uiso 1 1 d .
C11S C 0.31224(17) 0.18095(10) 0.50484(6) 0.0279(5) Uani 1 1 d .
H11A H 0.2968(19) 0.2030(12) 0.5289(8) 0.038(7) Uiso 1 1 d .
H11B H 0.2678(19) 0.1834(11) 0.4822(7) 0.037(7) Uiso 1 1 d .
C12S C 0.33380(16) 0.11227(10) 0.51505(6) 0.0254(5) Uani 1 1 d .
H12A H 0.2736(19) 0.0825(12) 0.5131(7) 0.038(7) Uiso 1 1 d .
H12B H 0.3674(18) 0.1098(11) 0.5425(7) 0.033(6) Uiso 1 1 d .
C13S C 0.0560(3) 0.08306(15) 0.51496(11) 0.0663(10) Uani 1 1 d .
H13A H -0.0138 0.0757 0.5057 0.080 Uiso 1 1 calc R
H13B H 0.0928 0.1042 0.4924 0.080 Uiso 1 1 calc R
C14S C 0.0603(3) 0.12249(17) 0.55516(11) 0.0697(10) Uani 1 1 d .
H14A H 0.1205 0.1498 0.5561 0.084 Uiso 1 1 calc R
H14B H 0.0004 0.1497 0.5576 0.084 Uiso 1 1 calc R
C15S C 0.0642(3) 0.07270(16) 0.58928(12) 0.0740(11) Uani 1 1 d .
H15A H 0.0059 0.0763 0.6076 0.089 Uiso 1 1 calc R
H15B H 0.1261 0.0766 0.6062 0.089 Uiso 1 1 calc R
C16S C 0.0621(3) 0.00965(17) 0.56494(12) 0.0747(11) Uani 1 1 d .
H16A H 0.1033 -0.0232 0.5790 0.090 Uiso 1 1 calc R
H16B H -0.0069 -0.0065 0.5616 0.090 Uiso 1 1 calc R
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'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr 0.3209 0.6236 '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
N1 Cr1 N1 155.83(9) . 2
N1 Cr1 N2 103.53(6) . 2
N1 Cr1 N2 81.75(6) 2 2
N1 Cr1 N2 81.74(6) . .
N1 Cr1 N2 103.53(6) 2 .
N2 Cr1 N2 155.08(9) 2 .
C1 N1 C13 112.07(15) . .
C1 N1 Cr1 111.84(12) . .
C13 N1 Cr1 135.79(12) . .
C2 N2 C25 112.84(15) . .
C2 N2 Cr1 111.72(12) . .
C25 N2 Cr1 135.12(12) . .
N1 C1 C2 116.94(16) . .
N1 C1 C5 133.97(17) . .
C2 C1 C5 109.08(17) . .
N2 C2 C1 117.61(17) . .
N2 C2 C3 133.51(17) . .
C1 C2 C3 108.88(16) . .
C12 C3 C4 118.04(18) . .
C12 C3 C2 137.14(18) . .
C4 C3 C2 104.81(16) . .
C9 C4 C5 124.62(17) . .
C9 C4 C3 123.59(18) . .
C5 C4 C3 111.78(17) . .
C6 C5 C4 117.72(18) . .
C6 C5 C1 136.94(19) . .
C4 C5 C1 105.32(16) . .
C5 C6 C7 118.63(19) . .
C8 C7 C6 122.81(19) . .
C7 C8 C9 120.07(18) . .
C4 C9 C8 116.15(18) . .
C4 C9 C10 116.50(17) . .
C8 C9 C10 127.34(18) . .
C11 C10 C9 120.54(19) . .
C10 C11 C12 122.24(19) . .
C3 C12 C11 119.07(18) . .
C18 C13 C14 120.56(18) . .
C18 C13 N1 120.05(17) . .
C14 C13 N1 119.29(17) . .
C15 C14 C13 118.31(19) . .
C15 C14 C19 121.50(19) . .
C13 C14 C19 120.19(18) . .
C16 C15 C14 121.1(2) . .
C17 C16 C15 120.01(19) . .
C16 C17 C18 121.3(2) . .
C17 C18 C13 118.31(19) . .
C17 C18 C22 120.53(18) . .
C13 C18 C22 121.16(17) . .
C21 C19 C20 110.8(2) . .
C21 C19 C14 114.2(2) . .
C20 C19 C14 112.86(19) . .
C23 C22 C18 112.57(17) . .
C23 C22 C24 109.33(17) . .
C18 C22 C24 113.24(17) . .
C26 C25 C30 120.58(17) . .
C26 C25 N2 120.06(17) . .
C30 C25 N2 119.15(17) . .
C27 C26 C25 118.22(18) . .
C27 C26 C31 120.65(18) . .
C25 C26 C31 121.10(17) . .
C28 C27 C26 121.48(19) . .
C27 C28 C29 119.98(19) . .
C28 C29 C30 120.94(18) . .
C29 C30 C25 118.46(18) . .
C29 C30 C34 120.76(17) . .
C25 C30 C34 120.77(17) . .
C33 C31 C26 112.25(17) . .
C33 C31 C32 108.99(17) . .
C26 C31 C32 112.65(17) . .
C30 C34 C36 112.81(17) . .
C30 C34 C35 111.41(17) . .
C36 C34 C35 110.52(17) . .
O3S Na1 O3S 180.00(6) . 5_656
O3S Na1 O1S 86.91(5) . .
O3S Na1 O1S 93.10(5) 5_656 .
O3S Na1 O1S 93.09(5) . 5_656
O3S Na1 O1S 86.90(5) 5_656 5_656
O1S Na1 O1S 180.0 . 5_656
O3S Na1 O2S 89.59(5) . 5_656
O3S Na1 O2S 90.41(5) 5_656 5_656
O1S Na1 O2S 88.58(5) . 5_656
O1S Na1 O2S 91.43(5) 5_656 5_656
O3S Na1 O2S 90.41(5) . .
O3S Na1 O2S 89.59(5) 5_656 .
O1S Na1 O2S 91.42(5) . .
O1S Na1 O2S 88.57(5) 5_656 .
O2S Na1 O2S 180.0 5_656 .
C4S O1S C1S 109.16(15) . .
C4S O1S Na1 121.68(12) . .
C1S O1S Na1 125.06(12) . .
C8S O2S C5S 108.79(16) . .
C8S O2S Na1 126.69(13) . .
C5S O2S Na1 117.59(12) . .
C12S O3S C9S 109.96(15) . .
C12S O3S Na1 118.66(11) . .
C9S O3S Na1 121.62(12) . .
C16S O4S C13S 106.4(3) . .
O1S C1S C2S 105.86(18) . .
C1S C2S C3S 102.52(18) . .
C4S C3S C2S 101.36(18) . .
O1S C4S C3S 106.62(17) . .
O2S C5S C6S 105.71(18) . .
C5S C6S C7S 101.28(18) . .
C8S C7S C6S 102.27(18) . .
O2S C8S C7S 106.50(18) . .
O3S C9S C10S 105.86(17) . .
C9S C10S C11S 102.85(18) . .
C12S C11S C10S 102.39(18) . .
O3S C12S C11S 105.96(16) . .
O4S C13S C14S 102.6(3) . .
C15S C14S C13S 103.9(3) . .
C14S C15S C16S 102.9(3) . .
O4S C16S C15S 103.3(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cr1 N1 2.0230(15) .
Cr1 N1 2.0230(15) 2
Cr1 N2 2.0319(16) 2
Cr1 N2 2.0320(16) .
N1 C1 1.386(2) .
N1 C13 1.426(2) .
N2 C2 1.372(2) .
N2 C25 1.426(2) .
C1 C2 1.388(3) .
C1 C5 1.470(3) .
C2 C3 1.475(3) .
C3 C12 1.379(3) .
C3 C4 1.425(3) .
C4 C9 1.407(3) .
C4 C5 1.411(3) .
C5 C6 1.386(3) .
C6 C7 1.428(3) .
C7 C8 1.371(3) .
C8 C9 1.418(3) .
C9 C10 1.419(3) .
C10 C11 1.368(3) .
C11 C12 1.430(3) .
C13 C18 1.410(3) .
C13 C14 1.413(3) .
C14 C15 1.395(3) .
C14 C19 1.526(3) .
C15 C16 1.383(3) .
C16 C17 1.379(3) .
C17 C18 1.394(3) .
C18 C22 1.526(3) .
C19 C21 1.498(4) .
C19 C20 1.520(3) .
C22 C23 1.516(3) .
C22 C24 1.531(3) .
C25 C26 1.412(3) .
C25 C30 1.414(3) .
C26 C27 1.390(3) .
C26 C31 1.527(3) .
C27 C28 1.382(3) .
C28 C29 1.383(3) .
C29 C30 1.395(3) .
C30 C34 1.519(3) .
C31 C33 1.524(3) .
C31 C32 1.529(3) .
C34 C36 1.523(3) .
C34 C35 1.532(3) .
Na1 O3S 2.3416(14) .
Na1 O3S 2.3416(14) 5_656
Na1 O1S 2.4193(14) .
Na1 O1S 2.4194(14) 5_656
Na1 O2S 2.4359(15) 5_656
Na1 O2S 2.4360(15) .
O1S C4S 1.439(3) .
O1S C1S 1.443(3) .
O2S C8S 1.443(3) .
O2S C5S 1.446(3) .
O3S C12S 1.442(3) .
O3S C9S 1.444(3) .
O4S C16S 1.390(4) .
O4S C13S 1.396(4) .
C1S C2S 1.513(3) .
C2S C3S 1.522(3) .
C3S C4S 1.513(3) .
C5S C6S 1.514(3) .
C6S C7S 1.522(3) .
C7S C8S 1.513(3) .
C9S C10S 1.518(3) .
C10S C11S 1.524(3) .
C11S C12S 1.507(3) .
C13S C14S 1.539(5) .
C14S C15S 1.518(5) .
C15S C16S 1.540(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
N1 Cr1 N1 C1 -103.86(12) 2
N2 Cr1 N1 C1 156.03(12) 2
N2 Cr1 N1 C1 0.86(12) .
N1 Cr1 N1 C13 69.18(18) 2
N2 Cr1 N1 C13 -30.93(19) 2
N2 Cr1 N1 C13 173.89(19) .
N1 Cr1 N2 C2 1.46(13) .
N1 Cr1 N2 C2 157.43(12) 2
N2 Cr1 N2 C2 -102.93(12) 2
N1 Cr1 N2 C25 174.22(18) .
N1 Cr1 N2 C25 -29.81(18) 2
N2 Cr1 N2 C25 69.83(17) 2
C13 N1 C1 C2 -177.89(17) .
Cr1 N1 C1 C2 -3.1(2) .
C13 N1 C1 C5 3.7(3) .
Cr1 N1 C1 C5 178.50(18) .
C25 N2 C2 C1 -178.13(16) .
Cr1 N2 C2 C1 -3.7(2) .
C25 N2 C2 C3 1.6(3) .
Cr1 N2 C2 C3 176.01(18) .
N1 C1 C2 N2 4.6(3) .
C5 C1 C2 N2 -176.60(16) .
N1 C1 C2 C3 -175.12(16) .
C5 C1 C2 C3 3.6(2) .
N2 C2 C3 C12 -3.7(4) .
C1 C2 C3 C12 176.0(2) .
N2 C2 C3 C4 177.1(2) .
C1 C2 C3 C4 -3.2(2) .
C12 C3 C4 C9 0.9(3) .
C2 C3 C4 C9 -179.76(18) .
C12 C3 C4 C5 -177.85(18) .
C2 C3 C4 C5 1.5(2) .
C9 C4 C5 C6 0.8(3) .
C3 C4 C5 C6 179.57(18) .
C9 C4 C5 C1 -178.12(18) .
C3 C4 C5 C1 0.6(2) .
N1 C1 C5 C6 -2.8(4) .
C2 C1 C5 C6 178.7(2) .
N1 C1 C5 C4 175.8(2) .
C2 C1 C5 C4 -2.7(2) .
C4 C5 C6 C7 -0.9(3) .
C1 C5 C6 C7 177.6(2) .
C5 C6 C7 C8 0.6(3) .
C6 C7 C8 C9 0.0(3) .
C5 C4 C9 C8 -0.3(3) .
C3 C4 C9 C8 -178.86(18) .
C5 C4 C9 C10 178.62(18) .
C3 C4 C9 C10 0.0(3) .
C7 C8 C9 C4 -0.1(3) .
C7 C8 C9 C10 -178.9(2) .
C4 C9 C10 C11 -0.9(3) .
C8 C9 C10 C11 177.8(2) .
C9 C10 C11 C12 0.9(3) .
C4 C3 C12 C11 -0.9(3) .
C2 C3 C12 C11 180.0(2) .
C10 C11 C12 C3 0.1(3) .
C1 N1 C13 C18 -86.5(2) .
Cr1 N1 C13 C18 100.4(2) .
C1 N1 C13 C14 89.8(2) .
Cr1 N1 C13 C14 -83.3(2) .
C18 C13 C14 C15 7.3(3) .
N1 C13 C14 C15 -169.02(18) .
C18 C13 C14 C19 -173.13(19) .
N1 C13 C14 C19 10.6(3) .
C13 C14 C15 C16 -2.0(3) .
C19 C14 C15 C16 178.4(2) .
C14 C15 C16 C17 -3.7(3) .
C15 C16 C17 C18 4.3(3) .
C16 C17 C18 C13 0.9(3) .
C16 C17 C18 C22 180.00(19) .
C14 C13 C18 C17 -6.7(3) .
N1 C13 C18 C17 169.53(18) .
C14 C13 C18 C22 174.19(18) .
N1 C13 C18 C22 -9.6(3) .
C15 C14 C19 C21 91.9(3) .
C13 C14 C19 C21 -87.7(3) .
C15 C14 C19 C20 -35.8(3) .
C13 C14 C19 C20 144.7(2) .
C17 C18 C22 C23 30.9(3) .
C13 C18 C22 C23 -150.04(18) .
C17 C18 C22 C24 -93.8(2) .
C13 C18 C22 C24 85.3(2) .
C2 N2 C25 C26 -84.4(2) .
Cr1 N2 C25 C26 102.9(2) .
C2 N2 C25 C30 90.3(2) .
Cr1 N2 C25 C30 -82.4(2) .
C30 C25 C26 C27 -5.9(3) .
N2 C25 C26 C27 168.82(17) .
C30 C25 C26 C31 175.99(17) .
N2 C25 C26 C31 -9.3(3) .
C25 C26 C27 C28 1.4(3) .
C31 C26 C27 C28 179.50(18) .
C26 C27 C28 C29 3.0(3) .
C27 C28 C29 C30 -2.8(3) .
C28 C29 C30 C25 -1.7(3) .
C28 C29 C30 C34 178.85(18) .
C26 C25 C30 C29 6.1(3) .
N2 C25 C30 C29 -168.70(17) .
C26 C25 C30 C34 -174.48(17) .
N2 C25 C30 C34 10.8(3) .
C27 C26 C31 C33 37.3(3) .
C25 C26 C31 C33 -144.59(18) .
C27 C26 C31 C32 -86.1(2) .
C25 C26 C31 C32 91.9(2) .
C29 C30 C34 C36 -38.2(3) .
C25 C30 C34 C36 142.35(19) .
C29 C30 C34 C35 86.8(2) .
C25 C30 C34 C35 -92.7(2) .
O3S Na1 O1S C4S 103.48(14) .
O3S Na1 O1S C4S -76.52(14) 5_656
O1S Na1 O1S C4S -117(11) 5_656
O2S Na1 O1S C4S 13.81(14) 5_656
O2S Na1 O1S C4S -166.19(14) .
O3S Na1 O1S C1S -51.24(15) .
O3S Na1 O1S C1S 128.76(15) 5_656
O1S Na1 O1S C1S 89(11) 5_656
O2S Na1 O1S C1S -140.91(15) 5_656
O2S Na1 O1S C1S 39.09(15) .
O3S Na1 O2S C8S -17.26(16) .
O3S Na1 O2S C8S 162.74(16) 5_656
O1S Na1 O2S C8S -104.17(16) .
O1S Na1 O2S C8S 75.83(16) 5_656
O2S Na1 O2S C8S 154(14) 5_656
O3S Na1 O2S C5S 130.16(14) .
O3S Na1 O2S C5S -49.84(14) 5_656
O1S Na1 O2S C5S 43.25(14) .
O1S Na1 O2S C5S -136.75(14) 5_656
O2S Na1 O2S C5S -59(14) 5_656
O3S Na1 O3S C12S -21(8) 5_656
O1S Na1 O3S C12S 173.96(14) .
O1S Na1 O3S C12S -6.04(14) 5_656
O2S Na1 O3S C12S -97.44(14) 5_656
O2S Na1 O3S C12S 82.56(14) .
O3S Na1 O3S C9S 122(8) 5_656
O1S Na1 O3S C9S -43.54(14) .
O1S Na1 O3S C9S 136.46(14) 5_656
O2S Na1 O3S C9S 45.06(14) 5_656
O2S Na1 O3S C9S -134.95(14) .
C4S O1S C1S C2S -11.7(2) .
Na1 O1S C1S C2S 145.62(14) .
O1S C1S C2S C3S 31.1(2) .
C1S C2S C3S C4S -37.4(2) .
C1S O1S C4S C3S -12.7(2) .
Na1 O1S C4S C3S -170.98(13) .
C2S C3S C4S O1S 31.4(2) .
C8S O2S C5S C6S 17.7(2) .
Na1 O2S C5S C6S -135.21(14) .
O2S C5S C6S C7S -34.9(2) .
C5S C6S C7S C8S 38.2(2) .
C5S O2S C8S C7S 7.3(2) .
Na1 O2S C8S C7S 157.05(13) .
C6S C7S C8S O2S -28.9(2) .
C12S O3S C9S C10S 8.4(2) .
Na1 O3S C9S C10S -136.94(14) .
O3S C9S C10S C11S -27.6(2) .
C9S C10S C11S C12S 35.5(2) .
C9S O3S C12S C11S 14.6(2) .
Na1 O3S C12S C11S 161.14(13) .
C10S C11S C12S O3S -31.3(2) .
C16S O4S C13S C14S 45.2(3) .
O4S C13S C14S C15S -26.1(3) .
C13S C14S C15S C16S 0.2(4) .
C13S O4S C16S C15S -45.4(3) .
C14S C15S C16S O4S 25.8(4) .
