#------------------------------------------------------------------------------
#$Date: 2023-12-12 16:25:29 +0200 (Tue, 12 Dec 2023) $
#$Revision: 288252 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/20/64/7206481.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_7206481
loop_
_publ_author_name
'Mousavi, Maliheh'
'Béreau, Virginie'
'Costes, Jean-Pierre'
'Duhayon, Carine'
'Sutter, Jean-Pascal'
_publ_section_title
;
 Oligomeric and polymeric organizations of potassium salts with
 compartmental Schiff-base complexes as ligands
;
_journal_issue                   19
_journal_name_full               CrystEngComm
_journal_page_first              5908
_journal_paper_doi               10.1039/c1ce05127j
_journal_volume                  13
_journal_year                    2011
_chemical_formula_moiety         '2(C42 H48 N4 Na Ni2 O8),C8 H20 N,C6 Mo N6 S6 '
_chemical_formula_sum            'C98 H116 Mo N15 Na2 Ni4 O16 S6'
_chemical_formula_weight         2329.25
_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   geom
_atom_sites_solution_primary     direct
_cell_angle_alpha                90
_cell_angle_beta                 116.265(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   23.4893(11)
_cell_length_b                   33.2913(15)
_cell_length_c                   15.1039(6)
_cell_measurement_reflns_used    9890
_cell_measurement_temperature    180
_cell_measurement_theta_max      32
_cell_measurement_theta_min      2
_cell_volume                     10591.7(8)
_computing_cell_refinement       'Apex2 (Bruker AXS, 2006)'
_computing_data_collection       'Apex2 (Bruker AXS, 2006)'
_computing_data_reduction        'Apex2 (Bruker AXS, 2006)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      180
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Bruker Kappa Apex2'
_diffrn_measurement_method       'φ & ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.040
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       50
_diffrn_reflns_limit_k_min       -50
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            142585
_diffrn_reflns_theta_full        32.285
_diffrn_reflns_theta_max         32.285
_diffrn_reflns_theta_min         1.144
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.009
_exptl_absorpt_correction_T_max  0.95
_exptl_absorpt_correction_T_min  0.89
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Blessing, acta cryst. (1995), a51, 33-38'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.461
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       planar
_exptl_crystal_F_000             4836
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.050
_refine_diff_density_max         1.04
_refine_diff_density_min         -0.62
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0906
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     635
_refine_ls_number_reflns         11492
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0766
_refine_ls_R_factor_gt           0.0400
_refine_ls_shift/su_max          0.0003213
_refine_ls_shift/su_mean         0.0000961
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982)
[weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)]
where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax
Method = Robust Weighting (Prince, 1982)
W = [weight] * [1-(deltaF/6*sigmaF)²]²
Ai are:
0.492 0.255 0.221
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0830
_refine_ls_wR_factor_gt          0.0414
_refine_ls_wR_factor_ref         0.0392
_reflns_limit_h_max              31
_reflns_limit_h_min              -35
_reflns_limit_k_max              50
_reflns_limit_k_min              0
_reflns_limit_l_max              22
_reflns_limit_l_min              0
_reflns_number_gt                12525
_reflns_number_total             18759
_reflns_threshold_expression     I>2.0σ(I)
_oxford_refine_ls_r_factor_ref   0.0364
_oxford_reflns_number_all        18716
_oxford_reflns_threshold_expression_ref I>3.0\s(I)
_cod_data_source_file            c1ce05127j.txt
_cod_data_source_block           cpd3
_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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

data name '_diffrn_measurement_device-type' was replaced with
'_diffrn_measurement_device_type' as specified in the replacement
file 'data/replacement-values/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 9268 2022-04-12 08:56:07Z antanas 
;
_cod_original_sg_symbol_H-M      'C 1 2/c 1 '
_cod_original_formula_sum        'C98 H116 Mo1 N15 Na2 Ni4 O16 S6'
_cod_database_code               7206481
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
x+1/2,y+1/2,z
-x+1/2,-y+1/2,-z
-x,y,-z+1/2
x,-y,z+1/2
-x+1/2,y+1/2,-z+1/2
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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
Mo1 Mo 0.7500 0.7500 0.5000 0.0324 1.0000 Uani S
Ni1 Ni 0.683380(12) 0.540286(7) 0.373737(18) 0.0222 1.0000 Uani .
Ni2 Ni 0.796094(13) 0.361384(8) 0.58931(2) 0.0274 1.0000 Uani .
C1 C 0.81201(11) 0.72400(7) 0.73201(19) 0.0343 1.0000 Uani .
C2 C 0.80771(10) 0.66666(7) 0.45752(17) 0.0330 1.0000 Uani .
C3 C 0.62631(11) 0.70847(7) 0.50227(17) 0.0323 1.0000 Uani .
C4 C 0.70820(16) 0.36772(7) 0.3270(2) 0.0472 1.0000 Uani .
C5 C 0.66268(11) 0.42914(6) 0.24703(16) 0.0304 1.0000 Uani .
C6 C 0.62417(12) 0.40984(7) 0.15999(18) 0.0379 1.0000 Uani .
C7 C 0.58646(12) 0.43196(8) 0.07586(18) 0.0412 1.0000 Uani .
C8 C 0.58834(12) 0.47292(8) 0.07820(17) 0.0382 1.0000 Uani .
C9 C 0.62611(10) 0.49335(6) 0.16705(15) 0.0293 1.0000 Uani .
C10 C 0.66234(10) 0.47176(6) 0.25394(15) 0.0265 1.0000 Uani .
C11 C 0.63202(10) 0.53625(7) 0.16687(15) 0.0297 1.0000 Uani .
C12 C 0.66402(10) 0.60167(6) 0.23284(15) 0.0278 1.0000 Uani .
C13 C 0.61586(10) 0.62698(6) 0.25106(15) 0.0266 1.0000 Uani .
C14 C 0.61129(10) 0.61215(6) 0.34394(16) 0.0298 1.0000 Uani .
C15 C 0.69983(10) 0.60533(6) 0.50147(15) 0.0278 1.0000 Uani .
C16 C 0.74573(10) 0.58361(6) 0.58416(15) 0.0275 1.0000 Uani .
C17 C 0.78301(12) 0.60388(7) 0.67349(17) 0.0359 1.0000 Uani .
C18 C 0.81814(13) 0.58270(8) 0.75781(18) 0.0435 1.0000 Uani .
C19 C 0.81592(12) 0.54059(8) 0.75698(16) 0.0379 1.0000 Uani .
C20 C 0.78000(10) 0.52017(6) 0.67096(15) 0.0294 1.0000 Uani .
C21 C 0.74549(9) 0.54146(6) 0.58111(14) 0.0255 1.0000 Uani .
C22 C 0.80499(14) 0.45577(8) 0.74726(18) 0.0450 1.0000 Uani .
C23 C 0.63759(13) 0.67069(7) 0.2642(2) 0.0405 1.0000 Uani .
C24 C 0.55036(12) 0.62350(9) 0.16313(18) 0.0426 1.0000 Uani .
C25 C 0.86582(14) 0.52295(7) 0.5235(2) 0.0449 1.0000 Uani .
C26 C 0.89998(11) 0.45501(8) 0.5561(2) 0.0424 1.0000 Uani .
C27 C 0.95973(14) 0.46372(10) 0.5662(3) 0.0689 1.0000 Uani .
C28 C 1.00603(16) 0.43337(13) 0.5886(4) 0.0988 1.0000 Uani .
C29 C 0.99217(16) 0.39497(12) 0.6021(4) 0.0907 1.0000 Uani .
C30 C 0.93128(13) 0.38517(9) 0.5941(3) 0.0553 1.0000 Uani .
C31 C 0.88426(11) 0.41498(7) 0.57096(19) 0.0373 1.0000 Uani .
C32 C 0.91799(13) 0.34429(8) 0.6062(3) 0.0525 1.0000 Uani .
C33 C 0.86185(13) 0.28699(7) 0.61219(19) 0.0387 1.0000 Uani .
C34 C 0.85735(12) 0.27278(6) 0.70542(18) 0.0348 1.0000 Uani .
C35 C 0.80867(14) 0.29806(7) 0.72290(18) 0.0420 1.0000 Uani .
C36 C 0.70440(13) 0.30898(6) 0.59468(19) 0.0375 1.0000 Uani .
C37 C 0.65409(12) 0.33155(7) 0.51942(19) 0.0356 1.0000 Uani .
C38 C 0.59263(13) 0.31479(8) 0.4695(2) 0.0441 1.0000 Uani .
C39 C 0.54346(13) 0.33682(9) 0.4043(2) 0.0465 1.0000 Uani .
C40 C 0.55206(11) 0.37764(8) 0.39076(18) 0.0393 1.0000 Uani .
C41 C 0.61099(11) 0.39538(7) 0.44182(16) 0.0313 1.0000 Uani .
C42 C 0.66462(10) 0.37221(6) 0.50433(16) 0.0290 1.0000 Uani .
C43 C 0.57251(11) 0.45972(8) 0.37149(19) 0.0397 1.0000 Uani .
C44 C 0.83702(15) 0.22890(7) 0.6899(2) 0.0469 1.0000 Uani .
C45 C 0.92182(16) 0.27618(10) 0.7957(2) 0.0584 1.0000 Uani .
N1 N 0.79287(10) 0.73562(6) 0.65128(16) 0.0378 1.0000 Uani .
N2 N 0.78575(10) 0.69563(6) 0.47314(16) 0.0391 1.0000 Uani .
N3 N 0.66805(10) 0.72195(6) 0.49125(16) 0.0393 1.0000 Uani .
N4 N 0.65574(8) 0.55851(5) 0.24477(12) 0.0260 1.0000 Uani .
N5 N 0.66804(8) 0.59042(5) 0.41426(12) 0.0249 1.0000 Uani .
N6 N 0.86729(10) 0.33086(6) 0.60816(16) 0.0365 1.0000 Uani .
N7 N 0.76358(10) 0.31902(5) 0.63352(14) 0.0334 1.0000 Uani .
O1 O 0.70322(9) 0.41040(4) 0.33235(12) 0.0371 1.0000 Uani .
O2 O 0.69639(7) 0.48874(4) 0.34024(10) 0.0280 1.0000 Uani .
O3 O 0.71449(7) 0.52017(4) 0.50033(10) 0.0280 1.0000 Uani .
O4 O 0.77285(8) 0.47940(5) 0.66079(11) 0.0354 1.0000 Uani .
O5 O 0.85128(8) 0.48188(5) 0.53042(14) 0.0394 1.0000 Uani .
O6 O 0.82665(7) 0.40786(4) 0.55900(12) 0.0317 1.0000 Uani .
O7 O 0.72028(7) 0.38994(4) 0.54794(11) 0.0286 1.0000 Uani .
O8 O 0.62344(7) 0.43533(5) 0.43820(12) 0.0335 1.0000 Uani .
S1 S 0.83889(4) 0.70740(2) 0.84483(5) 0.0469 1.0000 Uani .
S2 S 0.83742(3) 0.62633(2) 0.43405(5) 0.0445 1.0000 Uani .
S3 S 0.56771(3) 0.68904(2) 0.51616(6) 0.0483 1.0000 Uani .
Na1 Na 0.74006(4) 0.45250(2) 0.48974(6) 0.0282 1.0000 Uani .
N8 N 1.0000 0.32318(12) 0.2500 0.0574(9) 1.0000 Uiso S
C46 C 1.0491(4) 0.3560(3) 0.2597(7) 0.075(2) 0.5000 Uiso .
C47 C 1.018324(10) 0.3968(3) 0.215162(10) 0.117(4) 0.5000 Uiso .
C48 C 0.9537(3) 0.31823(19) 0.1427(4) 0.0506(13) 0.5000 Uiso .
C49 C 0.9841(3) 0.3075(2) 0.0747(5) 0.0580(15) 0.5000 Uiso .
C50 C 1.0361(4) 0.2854(3) 0.2894(7) 0.086(2) 0.5000 Uiso .
C51 C 1.000000(10) 0.2464(4) 0.250000(10) 0.217(6) 1.0000 Uiso S
C52 C 0.9587(5) 0.3356(3) 0.2985(7) 0.088(3) 0.5000 Uiso .
C53 C 0.9923(9) 0.3450(6) 0.4072(13) 0.188(7) 0.5000 Uiso .
H43 H 0.7425 0.3585 0.3886 0.0738 1.0000 Uiso R
H42 H 0.7184 0.3614 0.2734 0.0733 1.0000 Uiso R
H41 H 0.6678 0.3553 0.3144 0.0743 1.0000 Uiso R
H61 H 0.6236 0.3815 0.1566 0.0467 1.0000 Uiso R
H71 H 0.5602 0.4183 0.0177 0.0508 1.0000 Uiso R
H81 H 0.5649 0.4879 0.0203 0.0476 1.0000 Uiso R
H111 H 0.6185 0.5492 0.1048 0.0359 1.0000 Uiso R
H122 H 0.7066 0.6095 0.2805 0.0336 1.0000 Uiso R
H121 H 0.6590 0.6066 0.1658 0.0341 1.0000 Uiso R
H141 H 0.6036 0.6351 0.3773 0.0373 1.0000 Uiso R
H142 H 0.5754 0.5934 0.3240 0.0368 1.0000 Uiso R
H151 H 0.6908 0.6326 0.5121 0.0340 1.0000 Uiso R
H171 H 0.7828 0.6322 0.6731 0.0442 1.0000 Uiso R
H181 H 0.8436 0.5961 0.8177 0.0523 1.0000 Uiso R
H191 H 0.8388 0.5261 0.8162 0.0465 1.0000 Uiso R
H222 H 0.7943 0.4281 0.7292 0.0697 1.0000 Uiso R
H221 H 0.8502 0.4595 0.7711 0.0694 1.0000 Uiso R
H223 H 0.7923 0.4636 0.7977 0.0695 1.0000 Uiso R
H232 H 0.6074 0.6869 0.2744 0.0627 1.0000 Uiso R
H231 H 0.6784 0.6732 0.3199 0.0628 1.0000 Uiso R
H233 H 0.6401 0.6798 0.2060 0.0630 1.0000 Uiso R
H243 H 0.5214 0.6397 0.1771 0.0643 1.0000 Uiso R
H242 H 0.5527 0.6330 0.1047 0.0651 1.0000 Uiso R
H241 H 0.5369 0.5958 0.1561 0.0648 1.0000 Uiso R
H253 H 0.8266 0.5381 0.5003 0.0704 1.0000 Uiso R
H252 H 0.8957 0.5322 0.5873 0.0708 1.0000 Uiso R
H251 H 0.8833 0.5254 0.4760 0.0702 1.0000 Uiso R
H271 H 0.9701 0.4906 0.5589 0.0852 1.0000 Uiso R
H281 H 1.0472 0.4398 0.5943 0.1164 1.0000 Uiso R
H291 H 1.0232 0.3743 0.6172 0.1084 1.0000 Uiso R
H321 H 0.9503 0.3253 0.6132 0.0622 1.0000 Uiso R
H332 H 0.8992 0.2741 0.6114 0.0479 1.0000 Uiso R
H331 H 0.8230 0.2785 0.5525 0.0480 1.0000 Uiso R
H351 H 0.8317 0.3186 0.7721 0.0511 1.0000 Uiso R
H352 H 0.7853 0.2812 0.7469 0.0512 1.0000 Uiso R
H361 H 0.6932 0.2849 0.6179 0.0453 1.0000 Uiso R
H381 H 0.5866 0.2880 0.4834 0.0538 1.0000 Uiso R
H391 H 0.5025 0.3252 0.3691 0.0558 1.0000 Uiso R
H401 H 0.5168 0.3932 0.3468 0.0492 1.0000 Uiso R
H432 H 0.5883 0.4869 0.3769 0.0595 1.0000 Uiso R
H431 H 0.5593 0.4501 0.3050 0.0595 1.0000 Uiso R
H433 H 0.5369 0.4585 0.3886 0.0593 1.0000 Uiso R
H443 H 0.8377 0.2187 0.7504 0.0719 1.0000 Uiso R
H442 H 0.8666 0.2140 0.6738 0.0718 1.0000 Uiso R
H441 H 0.7947 0.2269 0.6368 0.0718 1.0000 Uiso R
H453 H 0.9174 0.2679 0.8531 0.0886 1.0000 Uiso R
H452 H 0.9360 0.3036 0.8027 0.0887 1.0000 Uiso R
H451 H 0.9516 0.2593 0.7856 0.0888 1.0000 Uiso R
H461 H 1.0728 0.3475 0.2275 0.0908 0.5000 Uiso R
H462 H 1.0758 0.3598 0.3263 0.0908 0.5000 Uiso R
H471 H 1.0494 0.4156 0.2230 0.1425 0.5000 Uiso R
H472 H 0.9917 0.3934 0.1483 0.1425 0.5000 Uiso R
H473 H 1.0000 0.4057 0.2500 0.1425 1.0000 Uiso RS
H481 H 0.9304 0.3418 0.1201 0.0619 0.5000 Uiso R
H482 H 0.9264 0.2973 0.1385 0.0619 0.5000 Uiso R
H491 H 0.9532 0.3044 0.0100 0.0670 0.5000 Uiso R
H492 H 1.0112 0.3284 0.0776 0.0670 0.5000 Uiso R
H493 H 1.0073 0.2839 0.0961 0.0670 0.5000 Uiso R
H501 H 1.0709 0.2851 0.2754 0.1119 0.5000 Uiso R
H502 H 1.0501 0.2851 0.3574 0.1119 0.5000 Uiso R
H511 H 1.0259 0.2244 0.2787 0.2680 0.5000 Uiso R
H512 H 0.9860 0.2457 0.1820 0.2680 0.5000 Uiso R
H513 H 0.9652 0.2457 0.2640 0.2680 0.5000 Uiso R
H521 H 0.9445 0.3614 0.2760 0.1103 0.5000 Uiso R
H522 H 0.9240 0.3184 0.2796 0.1103 0.5000 Uiso R
H531 H 0.9660 0.3539 0.4346 0.1795 0.5000 Uiso R
H532 H 1.0269 0.3622 0.4259 0.1795 0.5000 Uiso R
H533 H 1.0065 0.3192 0.4295 0.1795 0.5000 Uiso R
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089 0.2508
'International Tables Vol C 4.2.6.8 and 6.1.1.4'
P 0.1023 0.0942 6.4345 1.9067 4.1791 27.1570 1.7800 0.5260 1.4908 68.1645 1.1149
'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Ni 0.3393 1.1124 12.8376 3.8785 7.2920 0.2565 4.4438 12.1763 2.3800 66.3421
1.0341 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
W -0.8490 6.8722 29.0818 1.7203 15.4300 9.2259 14.4327 0.3217 5.1198 57.0560
9.8875 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Mo -1.6832 0.6857 3.7025 0.2772 17.2356 1.0958 12.8876 11.0040 3.7429 61.6584
4.3875 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
S 0.1246 0.1234 6.9053 1.4679 5.2034 22.2151 1.4379 0.2536 1.5863 56.1720 0.8669
'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Na 0.0362 0.0249 4.7626 3.2850 3.1736 8.8422 1.2674 0.3136 1.1128 129.4240
0.6760 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N2 4_666 Mo1 N1 4_666 88.49(8) yes
N2 4_666 Mo1 N3 4_666 92.20(8) yes
N1 4_666 Mo1 N3 4_666 87.24(8) yes
N2 4_666 Mo1 N1 . 91.51(8) yes
N1 4_666 Mo1 N1 . 179.995 yes
N3 4_666 Mo1 N1 . 92.76(8) yes
N2 4_666 Mo1 N2 . 179.995 yes
N1 4_666 Mo1 N2 . 91.51(8) yes
N3 4_666 Mo1 N2 . 87.80(8) yes
N1 . Mo1 N2 . 88.49(8) yes
N2 4_666 Mo1 N3 . 87.80(8) yes
N1 4_666 Mo1 N3 . 92.76(8) yes
N3 4_666 Mo1 N3 . 179.995 yes
N1 . Mo1 N3 . 87.24(8) yes
N2 . Mo1 N3 . 92.20(8) yes
N4 . Ni1 N5 . 91.33(7) yes
N4 . Ni1 O2 . 92.26(7) yes
N5 . Ni1 O2 . 175.49(7) yes
N4 . Ni1 O3 . 176.32(7) yes
N5 . Ni1 O3 . 91.72(7) yes
O2 . Ni1 O3 . 84.80(6) yes
N6 . Ni2 N7 . 90.86(8) yes
N6 . Ni2 O6 . 94.22(8) yes
N7 . Ni2 O6 . 171.63(8) yes
N6 . Ni2 O7 . 170.32(8) yes
N7 . Ni2 O7 . 91.37(8) yes
O6 . Ni2 O7 . 84.73(6) yes
N1 . C1 S1 . 179.6(2) yes
N2 . C2 S2 . 179.1(2) yes
N3 . C3 S3 . 179.0(2) yes
O1 . C4 H43 . 108.3 no
O1 . C4 H42 . 108.7 no
H43 . C4 H42 . 109.0 no
O1 . C4 H41 . 109.6 no
H43 . C4 H41 . 112.1 no
H42 . C4 H41 . 109.0 no
C6 . C5 C10 . 120.7(2) yes
C6 . C5 O1 . 125.1(2) yes
C10 . C5 O1 . 114.19(19) yes
C5 . C6 C7 . 120.4(2) yes
C5 . C6 H61 . 120.2 no
C7 . C6 H61 . 119.4 no
C6 . C7 C8 . 120.3(2) yes
C6 . C7 H71 . 119.2 no
C8 . C7 H71 . 120.6 no
C7 . C8 C9 . 120.3(2) yes
C7 . C8 H81 . 120.3 no
C9 . C8 H81 . 119.3 no
C8 . C9 C10 . 120.5(2) yes
C8 . C9 C11 . 119.9(2) yes
C10 . C9 C11 . 119.45(19) yes
C5 . C10 C9 . 117.53(19) yes
C5 . C10 O2 . 118.67(19) yes
C9 . C10 O2 . 123.79(18) yes
C9 . C11 N4 . 124.97(19) yes
C9 . C11 H111 . 117.6 no
N4 . C11 H111 . 117.4 no
C13 . C12 N4 . 111.55(16) yes
C13 . C12 H122 . 108.7 no
N4 . C12 H122 . 108.5 no
C13 . C12 H121 . 109.4 no
N4 . C12 H121 . 109.2 no
H122 . C12 H121 . 109.5 no
C12 . C13 C14 . 110.09(16) yes
C12 . C13 C23 . 108.48(18) yes
C14 . C13 C23 . 110.05(18) yes
C12 . C13 C24 . 110.00(18) yes
C14 . C13 C24 . 108.62(18) yes
C23 . C13 C24 . 109.59(19) yes
C13 . C14 N5 . 114.17(16) yes
C13 . C14 H141 . 108.9 no
N5 . C14 H141 . 109.1 no
C13 . C14 H142 . 108.8 no
N5 . C14 H142 . 106.7 no
H141 . C14 H142 . 109.0 no
C16 . C15 N5 . 124.57(18) yes
C16 . C15 H151 . 117.8 no
N5 . C15 H151 . 117.5 no
C15 . C16 C17 . 120.05(19) yes
C15 . C16 C21 . 119.02(18) yes
C17 . C16 C21 . 120.0(2) yes
C16 . C17 C18 . 120.4(2) yes
C16 . C17 H171 . 118.2 no
C18 . C17 H171 . 121.3 no
C17 . C18 C19 . 120.1(2) yes
C17 . C18 H181 . 120.9 no
C19 . C18 H181 . 118.9 no
C18 . C19 C20 . 120.5(2) yes
C18 . C19 H191 . 119.8 no
C20 . C19 H191 . 119.7 no
C19 . C20 C21 . 120.4(2) yes
C19 . C20 O4 . 126.2(2) yes
C21 . C20 O4 . 113.40(18) yes
C20 . C21 C16 . 118.29(18) yes
C20 . C21 O3 . 117.60(18) yes
C16 . C21 O3 . 124.10(18) yes
O4 . C22 H222 . 107.6 no
O4 . C22 H221 . 108.7 no
H222 . C22 H221 . 109.6 no
O4 . C22 H223 . 110.5 no
H222 . C22 H223 . 110.4 no
H221 . C22 H223 . 109.9 no
C13 . C23 H232 . 109.3 no
C13 . C23 H231 . 110.2 no
H232 . C23 H231 . 109.4 no
C13 . C23 H233 . 109.7 no
H232 . C23 H233 . 108.7 no
H231 . C23 H233 . 109.5 no
C13 . C24 H243 . 107.7 no
C13 . C24 H242 . 109.1 no
H243 . C24 H242 . 110.5 no
C13 . C24 H241 . 108.8 no
H243 . C24 H241 . 109.4 no
H242 . C24 H241 . 111.2 no
O5 . C25 H253 . 107.7 no
O5 . C25 H252 . 109.1 no
H253 . C25 H252 . 110.6 no
O5 . C25 H251 . 109.1 no
H253 . C25 H251 . 109.6 no
H252 . C25 H251 . 110.8 no
C27 . C26 C31 . 120.2(2) yes
C27 . C26 O5 . 125.4(2) yes
C31 . C26 O5 . 114.4(2) yes
C26 . C27 C28 . 121.1(3) yes
C26 . C27 H271 . 119.3 no
C28 . C27 H271 . 119.6 no
C27 . C28 C29 . 120.0(3) yes
C27 . C28 H281 . 120.1 no
C29 . C28 H281 . 119.9 no
C28 . C29 C30 . 120.2(3) yes
C28 . C29 H291 . 120.5 no
C30 . C29 H291 . 119.3 no
C29 . C30 C31 . 120.6(3) yes
C29 . C30 C32 . 118.6(3) yes
C31 . C30 C32 . 120.8(2) yes
C26 . C31 C30 . 117.9(2) yes
C26 . C31 O6 . 118.2(2) yes
C30 . C31 O6 . 123.9(2) yes
C30 . C32 N6 . 126.4(2) yes
C30 . C32 H321 . 115.9 no
N6 . C32 H321 . 117.8 no
C34 . C33 N6 . 112.79(19) yes
C34 . C33 H332 . 107.6 no
N6 . C33 H332 . 109.8 no
C34 . C33 H331 . 109.6 no
N6 . C33 H331 . 107.8 no
H332 . C33 H331 . 109.2 no
C33 . C34 C35 . 110.40(18) yes
C33 . C34 C44 . 107.4(2) yes
C35 . C34 C44 . 110.2(2) yes
C33 . C34 C45 . 110.6(2) yes
C35 . C34 C45 . 109.0(2) yes
C44 . C34 C45 . 109.1(2) yes
C34 . C35 N7 . 113.02(18) yes
C34 . C35 H351 . 108.1 no
N7 . C35 H351 . 107.2 no
C34 . C35 H352 . 109.8 no
N7 . C35 H352 . 108.9 no
H351 . C35 H352 . 109.8 no
C37 . C36 N7 . 124.6(2) yes
C37 . C36 H361 . 117.7 no
N7 . C36 H361 . 117.7 no
C36 . C37 C38 . 120.2(2) yes
C36 . C37 C42 . 119.2(2) yes
C38 . C37 C42 . 120.2(2) yes
C37 . C38 C39 . 121.0(2) yes
C37 . C38 H381 . 118.3 no
C39 . C38 H381 . 120.7 no
C38 . C39 C40 . 119.9(2) yes
C38 . C39 H391 . 120.8 no
C40 . C39 H391 . 119.2 no
C39 . C40 C41 . 120.4(3) yes
C39 . C40 H401 . 119.4 no
C41 . C40 H401 . 120.3 no
C40 . C41 C42 . 120.8(2) yes
C40 . C41 O8 . 124.8(2) yes
C42 . C41 O8 . 114.32(18) yes
C41 . C42 C37 . 117.4(2) yes
C41 . C42 O7 . 118.79(19) yes
C37 . C42 O7 . 123.8(2) yes
O8 . C43 H432 . 107.6 no
O8 . C43 H431 . 109.2 no
H432 . C43 H431 . 109.4 no
O8 . C43 H433 . 109.6 no
H432 . C43 H433 . 111.1 no
H431 . C43 H433 . 110.0 no
C34 . C44 H443 . 108.6 no
C34 . C44 H442 . 108.7 no
H443 . C44 H442 . 109.9 no
C34 . C44 H441 . 109.3 no
H443 . C44 H441 . 110.0 no
H442 . C44 H441 . 110.2 no
C34 . C45 H453 . 108.9 no
C34 . C45 H452 . 109.1 no
H453 . C45 H452 . 110.2 no
C34 . C45 H451 . 108.6 no
H453 . C45 H451 . 110.7 no
H452 . C45 H451 . 109.4 no
Mo1 . N1 C1 . 172.33(19) yes
Mo1 . N2 C2 . 176.66(19) yes
Mo1 . N3 C3 . 168.8(2) yes
C12 . N4 C11 . 118.45(17) yes
C12 . N4 Ni1 . 116.27(13) yes
C11 . N4 Ni1 . 125.25(15) yes
C14 . N5 C15 . 118.44(17) yes
C14 . N5 Ni1 . 116.52(13) yes
C15 . N5 Ni1 . 124.72(14) yes
C33 . N6 C32 . 116.4(2) yes
C33 . N6 Ni2 . 117.29(16) yes
C32 . N6 Ni2 . 125.72(17) yes
C35 . N7 C36 . 119.2(2) yes
C35 . N7 Ni2 . 116.43(16) yes
C36 . N7 Ni2 . 124.27(17) yes
C4 . O1 C5 . 116.10(19) yes
C4 . O1 Na1 . 126.44(15) yes
C5 . O1 Na1 . 115.72(12) yes
C10 . O2 Ni1 . 124.51(13) yes
C10 . O2 Na1 . 122.99(12) yes
Ni1 . O2 Na1 . 105.48(6) yes
C21 . O3 Ni1 . 124.62(13) yes
C21 . O3 Na1 . 121.63(12) yes
Ni1 . O3 Na1 . 105.83(6) yes
C22 . O4 C20 . 117.19(19) yes
C22 . O4 Na1 . 122.96(15) yes
C20 . O4 Na1 . 115.83(12) yes
C25 . O5 C26 . 116.84(19) yes
C25 . O5 Na1 . 126.38(15) yes
C26 . O5 Na1 . 116.69(13) yes
C31 . O6 Ni2 . 127.64(14) yes
C31 . O6 Na1 . 125.81(13) yes
Ni2 . O6 Na1 . 106.53(7) yes
C42 . O7 Ni2 . 121.95(13) yes
C42 . O7 Na1 . 121.33(13) yes
Ni2 . O7 Na1 . 104.82(6) yes
C43 . O8 C41 . 117.00(18) yes
C43 . O8 Na1 . 122.51(14) yes
C41 . O8 Na1 . 115.08(13) yes
O3 . Na1 O2 . 63.87(5) yes
O3 . Na1 O6 . 140.25(7) yes
O2 . Na1 O6 . 132.22(6) yes
O3 . Na1 O7 . 135.50(6) yes
O2 . Na1 O7 . 136.62(6) yes
O6 . Na1 O7 . 63.67(5) yes
O3 . Na1 O4 . 63.93(5) yes
O2 . Na1 O4 . 127.47(6) yes
O6 . Na1 O4 . 87.52(6) yes
O7 . Na1 O4 . 87.32(6) yes
O3 . Na1 O1 . 126.56(6) yes
O2 . Na1 O1 . 64.24(5) yes
O6 . Na1 O1 . 86.42(6) yes
O7 . Na1 O1 . 79.80(6) yes
O4 . Na1 O1 . 167.12(6) yes
O3 . Na1 O8 . 87.91(6) yes
O2 . Na1 O8 . 82.50(6) yes
O6 . Na1 O8 . 126.26(6) yes
O7 . Na1 O8 . 63.91(5) yes
O4 . Na1 O8 . 101.08(6) yes
O3 . Na1 O5 . 83.33(6) yes
O2 . Na1 O5 . 89.98(6) yes
O6 . Na1 O5 . 63.39(5) yes
O7 . Na1 O5 . 125.56(6) yes
O4 . Na1 O5 . 78.69(6) yes
O1 . Na1 O8 . 73.65(6) yes
O1 . Na1 O5 . 108.51(7) yes
O8 . Na1 O5 . 170.34(6) yes
C46 5_755 N8 C52 5_755 112.0(6) yes
C46 5_755 N8 C48 5_755 109.4(4) yes
C52 5_755 N8 C48 5_755 103.8(4) yes
C46 5_755 N8 C50 5_755 106.9(5) yes
C52 5_755 N8 C50 5_755 114.4(6) yes
C48 5_755 N8 C50 5_755 110.5(5) yes
C46 5_755 N8 C46 . 90.3(7) yes
C48 5_755 N8 C46 . 79.8(4) yes
C50 5_755 N8 C46 . 154.7(5) yes
C46 5_755 N8 C48 . 79.8(4) yes
C52 5_755 N8 C48 . 79.7(4) yes
C48 5_755 N8 C48 . 167.5(6) yes
C50 5_755 N8 C48 . 57.7(4) yes
C46 . N8 C48 . 109.4(4) yes
C46 5_755 N8 C50 . 154.7(5) yes
C52 5_755 N8 C50 . 92.9(5) yes
C48 5_755 N8 C50 . 57.7(4) yes
C50 5_755 N8 C50 . 64.3(8) yes
C46 . N8 C50 . 106.9(5) yes
C52 5_755 N8 C52 . 148.2(8) yes
C48 5_755 N8 C52 . 79.7(4) yes
C50 5_755 N8 C52 . 92.9(5) yes
C46 . N8 C52 . 112.0(6) yes
C48 . N8 C50 . 110.5(5) yes
C48 . N8 C52 . 103.8(4) yes
C50 . N8 C52 . 114.4(6) yes
N8 . C46 C47 . 113.2(6) yes
N8 . C46 H461 . 109.3 no
C47 . C46 H461 . 108.2 no
N8 . C46 H462 . 108.5 no
C47 . C46 H462 . 108.1 no
H461 . C46 H462 . 109.5 no
C46 . C47 H471 . 110.4 no
C46 . C47 H472 . 109.0 no
H471 . C47 H472 . 109.5 no
C46 . C47 H473 . 107.4 no
H471 . C47 H473 . 105.3 no
H472 . C47 H473 . 115.2 no
N8 . C48 C49 . 114.6(5) yes
N8 . C48 H481 . 109.2 no
C49 . C48 H481 . 108.9 no
N8 . C48 H482 . 107.6 no
C49 . C48 H482 . 106.9 no
H481 . C48 H482 . 109.5 no
C48 . C49 H491 . 110.6 no
C48 . C49 H492 . 107.9 no
H491 . C49 H492 . 109.5 no
C48 . C49 H493 . 109.9 no
H491 . C49 H493 . 109.5 no
H492 . C49 H493 . 109.5 no
C50 5_755 C50 N8 . 57.8(4) yes
C50 5_755 C50 C51 . 58.6(5) yes
N8 . C50 C51 . 116.5(7) yes
C50 5_755 C50 H501 . 125.9 no
N8 . C50 H501 . 108.8 no
C51 . C50 H501 . 107.1 no
C50 5_755 C50 H502 . 124.7 no
N8 . C50 H502 . 108.2 no
C51 . C50 H502 . 106.6 no
H501 . C50 H502 . 109.5 no
C50 5_755 C51 C50 . 62.8(9) yes
C50 5_755 C51 H511 5_755 110.8 no
C50 . C51 H511 5_755 173.6 no
C50 5_755 C51 H512 5_755 108.5 no
C50 . C51 H512 5_755 74.1 no
H511 5_755 C51 H512 5_755 109.5 no
C50 5_755 C51 H513 5_755 109.0 no
C50 . C51 H513 5_755 73.5 no
H511 5_755 C51 H513 5_755 109.5 no
H512 5_755 C51 H513 5_755 109.5 no
C50 5_755 C51 H511 . 173.6 no
C50 . C51 H511 . 110.8 no
H511 5_755 C51 H511 . 75.6 no
H512 5_755 C51 H511 . 68.1 no
H513 5_755 C51 H511 . 68.1 no
C50 5_755 C51 H512 . 74.1 no
C50 . C51 H512 . 108.5 no
H511 5_755 C51 H512 . 68.1 no
H512 5_755 C51 H512 . 177.1 no
H513 5_755 C51 H512 . 70.4 no
C50 5_755 C51 H513 . 73.5 no
C50 . C51 H513 . 109.0 no
H511 5_755 C51 H513 . 68.1 no
H512 5_755 C51 H513 . 70.4 no
H513 5_755 C51 H513 . 177.1 no
H511 . C51 H512 . 109.5 no
H511 . C51 H513 . 109.5 no
H512 . C51 H513 . 109.5 no
N8 . C52 C53 . 116.5(10) yes
N8 . C52 H521 . 106.2 no
C53 . C52 H521 . 97.8 no
N8 . C52 H522 . 110.2 no
C53 . C52 H522 . 115.4 no
H521 . C52 H522 . 109.5 no
C52 . C53 H492 5_755 97.2 no
C52 . C53 H531 . 114.8 no
H492 5_755 C53 H531 . 84.0 no
C52 . C53 H532 . 115.2 no
H492 5_755 C53 H532 . 132.8 no
H531 . C53 H532 . 109.5 no
C52 . C53 H533 . 97.6 no
H531 . C53 H533 . 109.5 no
H532 . C53 H533 . 109.5 no
C47 5_755 H473 C47 . 139.9 no
C49 . H492 C53 5_755 119.1 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Mo1 N2 4_666 2.109(2) yes
Mo1 N1 4_666 2.104(2) yes
Mo1 N3 4_666 2.0905(19) yes
Mo1 N1 . 2.104(2) yes
Mo1 N2 . 2.109(2) yes
Mo1 N3 . 2.0905(19) yes
Ni1 N4 . 1.8614(17) yes
Ni1 N5 . 1.8667(16) yes
Ni1 O2 . 1.8522(14) yes
Ni1 O3 . 1.8443(14) yes
Ni2 N6 . 1.868(2) yes
Ni2 N7 . 1.8626(18) yes
Ni2 O6 . 1.8467(14) yes
Ni2 O7 . 1.8655(15) yes
C1 N1 . 1.163(3) yes
C1 S1 . 1.630(3) yes
C2 N2 . 1.166(3) yes
C2 S2 . 1.623(2) yes
C3 N3 . 1.155(3) yes
C3 S3 . 1.616(2) yes
C4 O1 . 1.431(3) yes
C4 H43 . 0.972 no
C4 H42 . 0.964 no
C4 H41 . 0.975 no
C5 C6 . 1.381(3) yes
C5 C10 . 1.423(3) yes
C5 O1 . 1.368(3) yes
C6 C7 . 1.395(4) yes
C6 H61 . 0.944 no
C7 C8 . 1.364(4) yes
C7 H71 . 0.937 no
C8 C9 . 1.413(3) yes
C8 H81 . 0.943 no
C9 C10 . 1.405(3) yes
C9 C11 . 1.435(3) yes
C10 O2 . 1.317(2) yes
C11 N4 . 1.290(3) yes
C11 H111 . 0.949 no
C12 C13 . 1.530(3) yes
C12 N4 . 1.472(3) yes
C12 H122 . 0.974 no
C12 H121 . 0.979 no
C13 C14 . 1.535(3) yes
C13 C23 . 1.526(3) yes
C13 C24 . 1.528(3) yes
C14 N5 . 1.475(3) yes
C14 H141 . 0.975 no
C14 H142 . 0.984 no
C15 C16 . 1.433(3) yes
C15 N5 . 1.292(3) yes
C15 H151 . 0.961 no
C16 C17 . 1.413(3) yes
C16 C21 . 1.404(3) yes
C17 C18 . 1.367(4) yes
C17 H171 . 0.943 no
C18 C19 . 1.403(4) yes
C18 H181 . 0.946 no
C19 C20 . 1.376(3) yes
C19 H191 . 0.947 no
C20 C21 . 1.424(3) yes
C20 O4 . 1.368(3) yes
C21 O3 . 1.317(2) yes
C22 O4 . 1.422(3) yes
C22 H222 . 0.963 no
C22 H221 . 0.966 no
C22 H223 . 0.968 no
C23 H232 . 0.957 no
C23 H231 . 0.960 no
C23 H233 . 0.956 no
C24 H243 . 0.962 no
C24 H242 . 0.962 no
C24 H241 . 0.964 no
C25 O5 . 1.425(3) yes
C25 H253 . 0.970 no
C25 H252 . 0.958 no
C25 H251 . 0.976 no
C26 C27 . 1.374(4) yes
C26 C31 . 1.427(3) yes
C26 O5 . 1.366(3) yes
C27 C28 . 1.412(5) yes
C27 H271 . 0.948 no
C28 C29 . 1.357(5) yes
C28 H281 . 0.956 no
C29 C30 . 1.419(4) yes
C29 H291 . 0.955 no
C30 C31 . 1.409(4) yes
C30 C32 . 1.426(4) yes
C31 O6 . 1.305(3) yes
C32 N6 . 1.284(3) yes
C32 H321 . 0.956 no
C33 C34 . 1.533(3) yes
C33 N6 . 1.470(3) yes
C33 H332 . 0.981 no
C33 H331 . 0.998 no
C34 C35 . 1.534(4) yes
C34 C44 . 1.523(3) yes
C34 C45 . 1.529(4) yes
C35 N7 . 1.472(3) yes
C35 H351 . 0.979 no
C35 H352 . 0.963 no
C36 C37 . 1.437(4) yes
C36 N7 . 1.291(3) yes
C36 H361 . 0.957 no
C37 C38 . 1.414(3) yes
C37 C42 . 1.413(3) yes
C38 C39 . 1.355(4) yes
C38 H381 . 0.942 no
C39 C40 . 1.402(4) yes
C39 H391 . 0.951 no
C40 C41 . 1.384(3) yes
C40 H401 . 0.953 no
C41 C42 . 1.421(3) yes
C41 O8 . 1.368(3) yes
C42 O7 . 1.315(2) yes
C43 O8 . 1.428(3) yes
C43 H432 . 0.967 no
C43 H431 . 0.965 no
C43 H433 . 0.979 no
C44 H443 . 0.969 no
C44 H442 . 0.968 no
C44 H441 . 0.964 no
C45 H453 . 0.959 no
C45 H452 . 0.961 no
C45 H451 . 0.962 no
O1 Na1 . 2.5581(18) yes
O2 Na1 . 2.3573(16) yes
O3 Na1 . 2.3551(16) yes
O4 Na1 . 2.5116(18) yes
O5 Na1 . 2.5958(18) yes
O6 Na1 . 2.3573(17) yes
O7 Na1 . 2.3851(16) yes
O8 Na1 . 2.5593(17) yes
N8 C46 5_755 1.547(9) yes
N8 C52 5_755 1.510(9) yes
N8 C48 5_755 1.509(6) yes
N8 C50 5_755 1.486(9) yes
N8 C46 . 1.547(9) yes
N8 C48 . 1.509(6) yes
N8 C50 . 1.486(9) yes
N8 C52 . 1.510(9) yes
C46 C47 . 1.546(12) yes
C46 H461 . 0.930 no
C46 H462 . 0.930 no
C47 H471 . 0.930 no
C47 H472 . 0.930 no
C47 H473 . 0.866 no
C48 C49 . 1.530(9) yes
C48 H481 . 0.930 no
C48 H482 . 0.930 no
C49 H491 . 0.930 no
C49 H492 . 0.930 no
C49 H493 . 0.930 no
C50 C50 5_755 1.582(19) yes
C50 C51 . 1.519(13) yes
C50 H501 . 0.930 no
C50 H502 . 0.930 no
C51 H511 5_755 0.930 no
C51 H512 5_755 0.930 no
C51 H513 5_755 0.930 no
C51 H511 . 0.930 no
C51 H512 . 0.930 no
C51 H513 . 0.930 no
C52 C53 . 1.507(19) yes
C52 H521 . 0.930 no
C52 H522 . 0.930 no
C53 H492 5_755 0.619 no
C53 H531 . 0.930 no
C53 H532 . 0.930 no
C53 H533 . 0.930 no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_site_symmetry_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
C12 . H121 C42 6_564 169 0.98 2.60 3.565(5) yes
C47 . H473 C47 5_755 140 0.87 0.87 1.628(5) yes
C50 . H502 C49 5_755 128 0.93 1.73 2.417(5) yes
C48 5_755 H502 C51 . 129 1.11 1.99 2.822(5) yes
C52 . H521 C47 5_755 128 0.93 1.44 2.141(5) yes
