# Supplementary Material (ESI) for Chemical Communications
# This journal is (c) The Royal Society of Chemistry 2010

data_global
_journal_name_full               Chem.Commun.

_journal_coden_Cambridge         0182
_journal_volume                  ?
_journal_page_first              ?
_journal_year                    ?

_publ_contact_author_name        'Sutter, Jean-Pascal'
_publ_contact_author_email       sutter@lcc-toulouse.fr

_publ_section_title              
;
ubstantial exchange coupling
for {Mo-NCS-M} combination: Illustration for 1-D
[{Mo(NCS)6}{NiL}2(NCS)]n
;
loop_
_publ_author_name
J.-P.Sutter
M.Mousavi
V.Bereau
C.Desplanches
C.Duhayon

# Attachment '- Cmpd_2_ccdc781595.cif'

data_1a
_database_code_depnum_ccdc_archive 'CCDC 781595'
#TrackingRef '- Cmpd_2_ccdc781595.cif'

_publ_section_exptl_refinement   
# Some potentially useful phrases are donated by Bill Clegg:
;

The H atoms were refined with riding constraints.

;

_publ_section_exptl_prep         
# Brief details or a reference. Include solvent if known
;
?
;

# Hand-made tables can be put in the cif. The number of columns
# is set in the loop header.
# The contants of each column can either be a piece of text
# without any spaces (eg a number) or other text enclosed in " "
# Remove the leading # in the following example

#geom_extra_table_head_A
#;
#Table 2.
#Molecular parameters deviating most from MOGUL averages
#;
#
#loop_
#_geom_extra_tableA_col_1
#_geom_extra_tableA_col_2
#_geom_extra_tableA_col_3
#_geom_extra_tableA_col_4
#
#Parameter "Observed Value" "MOGUL Value" "MOGUL e.s.d"
#N5-C6-C4 129 124 "7 (\%)"
#C3-O10-C2 105 109 "2 (\%)"
#C6-O7 1.25 1.22 ".02 (\%A)"
#
# End of 'script/refcif-b.dat'
#end of refcif
_cell_length_a                   10.3601(4)
_cell_length_b                   23.0402(8)
_cell_length_c                   10.9979(5)
_cell_angle_alpha                90
_cell_angle_beta                 108.947(4)
_cell_angle_gamma                90
_cell_volume                     2482.95(18)

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P 1 21 1 '
_symmetry_space_group_name_Hall  'P 2yb '
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y+1/2,-z

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
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'
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'
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'
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'

_cell_formula_units_Z            2

# Given Formula = C39 H47 Mo1 N16 Ni2 S7
# Dc = 1.58 Fooo = 1206.00 Mu = 13.42 M = 1177.73
# Found Formula = C39 H47 Mo1 N16 Ni2 S7
# Dc = 1.58 FOOO = 1206.00 Mu = 13.42 M = 1177.73

_chemical_formula_sum            'C39 H47 Mo1 N16 Ni2 S7'
_chemical_formula_moiety         'C37 H44 Mo N15 Ni2 S7, C2 H3 N'
_chemical_compound_source        ?
_chemical_formula_weight         1177.73

_cell_measurement_reflns_used    11008
_cell_measurement_theta_min      3
_cell_measurement_theta_max      32
_cell_measurement_temperature    180

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_size_min          0.15
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_max          0.20

_exptl_crystal_density_diffrn    1.575
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000):
_exptl_crystal_F_000             1206
_exptl_absorpt_coefficient_mu    1.342

# Sheldrick geometric approximatio 0.76 0.82
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Blessing, acta cryst. (1995), a51, 33-38'
_exptl_absorpt_correction_T_min  0.77
_exptl_absorpt_correction_T_max  0.82
_diffrn_measurement_device       'Oxford Diffraction XCALIBUR'
_diffrn_measurement_device_type  Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_method       '\f & \w scans'

# If a reference occurs more than once, delete the author
# and date from subsequent references.
_computing_data_collection       'Xcalibur, (Oxford Diffraction, 2002)'
_computing_cell_refinement       'CrysAlis RED, (Oxford Diffraction, 2002)'
_computing_data_reduction        'CrysAlis RED, (Oxford Diffraction, 2002)'
_computing_structure_solution    'Sir2004 (Burla et al., 2005)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        ?

_diffrn_ambient_temperature      180
_diffrn_reflns_number            27227
_reflns_number_total             11466
_diffrn_reflns_av_R_equivalents  0.062
# Number of reflections with Friedels Law is 8527
# Number of reflections without Friedels Law is 11466
# Theoretical number of reflections is about 8888

_diffrn_reflns_theta_min         2.638
_diffrn_reflns_theta_max         32.366
_diffrn_measured_fraction_theta_max 0.938

_diffrn_reflns_theta_full        29.777
_diffrn_measured_fraction_theta_full 0.995

_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_reflns_limit_h_min              -15
_reflns_limit_h_max              14
_reflns_limit_k_min              -34
_reflns_limit_k_max              23
_reflns_limit_l_min              0
_reflns_limit_l_max              16

_atom_sites_solution_primary     direct #heavy,direct,difmap,geom
# _atom_sites_solution_secondary difmap
_atom_sites_solution_hydrogens   geom

_refine_diff_density_min         -0.96
_refine_diff_density_max         1.55

# The current dictionary definitions do not cover the
# situation where the reflections used for refinement were
# selected by a user-defined sigma threshold

# The values actually used during refinement
_oxford_reflns_threshold_expression_ref I>3.0\s(I)
_refine_ls_number_reflns         7285
_refine_ls_number_restraints     1
_refine_ls_number_parameters     587
_oxford_refine_ls_R_factor_ref   0.0500
_refine_ls_wR_factor_ref         0.0460
_refine_ls_goodness_of_fit_ref   1.0950
_refine_ls_shift/su_max          0.000591

# The values computed from all data
_oxford_reflns_number_all        11440
_refine_ls_R_factor_all          0.0955
_refine_ls_wR_factor_all         0.0667

# The values computed with a 2 sigma cutoff - a la SHELX
_reflns_threshold_expression     I>2.0\s(I)
_reflns_number_gt                8235
_refine_ls_R_factor_gt           0.0590
_refine_ls_wR_factor_gt          0.0492

# The Flack parameter was determined before Friedel pairs were merged
_refine_ls_abs_structure_Flack   0.13(2)
_refine_ls_abs_structure_details 'Flack (1983), 2939 Friedel-pairs'
# choose from: rm (reference molecule of known chirality),
# ad (anomolous dispersion - Flack), rmad (rm and ad),
# syn (from synthesis), unk (unknown) or . (not applicable).
_chemical_absolute_configuration ad

_refine_ls_structure_factor_coef F
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr # none, undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982)
[weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)]
where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax
Method = Robust Weighting (Prince, 1982)
W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^
A~i~ are:
2.74 -1.49 1.84
;
# Insert your own references if required - in alphabetical order
_publ_section_references         
;
Betteridge, P.W., Carruthers, J.R., Cooper, R.I.,
Prout, K. & Watkin, D.J. (2003). J. Appl. Cryst. 36, 1487.

Burla, M. C. , Caliandro, R., Camalli, M., Carrozzini, B., Cascarano, G. L., D
Caro, L. , Giacovazzo, C., Polidori, G., & Spagna R. J. Appl. Cryst. (2005).
381-388.

Flack, H. D. (1983). Acta Cryst. A39, 876-881.

Otwinowski, Z. & Minor, W. (1997). Methods in Enzymology, Vol. 276,
edited by C. W. Carter Jr & R. M. Sweet, pp. 307--326.
New York: Academic Press.

Oxford Diffraction, (2002). CrysAlis RED.

Oxford Diffraction, (2002). Xcalibur User Manual.

Prince, E.
Mathematical Techniques in Crystallography
and Materials Science
Springer-Verlag, New York, 1982.

Watkin D.J. (1994).
Acta Cryst, A50, 411-437.

Watkin, D.J., Prout, C.K. & Pearce, L.J. (1996). CAMERON, Chemical
Crystallography Laboratory, Oxford, UK.
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atomsattached to an atom.

# ..._refinement_flags_...
# . no refinement constraints S special position constraint on site
# G rigid group refinement of site R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond) P partial occupancy constraint

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_oxford_atom_site_special_shape
_atom_site_attached_hydrogens
Mo1 Mo 0.61091(5) 0.96879(5) 0.03098(5) 0.0194 1.0000 Uani . . . . . . .
Ni1 Ni 0.06333(7) 1.08878(6) -0.29688(7) 0.0227 1.0000 Uani . . . . . . .
Ni2 Ni 1.13973(7) 0.84503(6) 0.35414(8) 0.0256 1.0000 Uani . . . . . . .
C1 C 0.3201(5) 0.9882(3) -0.1863(6) 0.0220 1.0000 Uani . . . . . . .
C2 C 0.9001(6) 0.9467(3) 0.2516(6) 0.0202 1.0000 Uani . . . . . . .
C3 C 0.7330(6) 1.0984(3) 0.0567(6) 0.0236 1.0000 Uani . . . . . . .
C4 C 0.4750(6) 1.0085(3) 0.2446(6) 0.0268 1.0000 Uani . . . . . . .
C5 C 0.7455(6) 0.9265(3) -0.1801(6) 0.0260 1.0000 Uani . . . . . . .
C6 C 0.4916(6) 0.8395(3) 0.0121(7) 0.0256 1.0000 Uani . . . . . . .
C7 C 0.3324(6) 1.1282(3) -0.1974(6) 0.0231 1.0000 Uani . . . . . . .
C8 C 0.2887(6) 1.1194(3) -0.0833(6) 0.0222 1.0000 Uani . . . . . . .
C9 C 0.1063(6) 1.0881(4) -0.0081(6) 0.0309 1.0000 Uani . . . . . . .
C10 C -0.0098(6) 1.0452(3) -0.0523(6) 0.0315 1.0000 Uani . . . . . . .
C11 C -0.1296(6) 1.0636(3) -0.1679(6) 0.0306 1.0000 Uani . . . . . . .
C12 C -0.2224(6) 1.0567(3) -0.4045(6) 0.0314 1.0000 Uani . . . . . . .
C13 C -0.1897(6) 1.0381(4) -0.5243(6) 0.0334 1.0000 Uani . . . . . . .
C14 C -0.1124(6) 1.0790(3) -0.5810(6) 0.0312 1.0000 Uani . . . . . . .
C15 C 0.1198(6) 1.1099(3) -0.5273(6) 0.0252 1.0000 Uani . . . . . . .
C16 C 0.2505(6) 1.1228(3) -0.4196(6) 0.0246 1.0000 Uani . . . . . . .
C17 C 0.3755(6) 1.1378(3) -0.4292(7) 0.0335 1.0000 Uani . . . . . . .
C18 C 0.4809(7) 1.1478(4) -0.3149(8) 0.0372 1.0000 Uani . . . . . . .
C19 C 0.4606(6) 1.1448(3) -0.1988(7) 0.0270 1.0000 Uani . . . . . . .
C20 C 0.3860(7) 1.1348(4) 0.0463(6) 0.0327 1.0000 Uani . . . . . . .
C21 C 0.1144(8) 1.1195(4) -0.6629(7) 0.0436 1.0000 Uani . . . . . . .
C22 C -0.1166(6) 1.2018(3) -0.3242(6) 0.0267 1.0000 Uani . . . . . . .
C23 C 0.8766(7) 0.8017(3) 0.2658(8) 0.0372 1.0000 Uani . . . . . . .
C24 C 0.9131(7) 0.8112(3) 0.1441(7) 0.0334 1.0000 Uani . . . . . . .
C25 C 1.0911(8) 0.8452(5) 0.0660(7) 0.0473 1.0000 Uani . . . . . . .
C26 C 1.2118(9) 0.8856(4) 0.1108(9) 0.0497 1.0000 Uani . . . . . . .
C27 C 1.3331(7) 0.8701(4) 0.2232(8) 0.0429 1.0000 Uani . . . . . . .
C28 C 1.4291(6) 0.8741(4) 0.4593(7) 0.0362 1.0000 Uani . . . . . . .
C29 C 1.4044(8) 0.8931(5) 0.5832(8) 0.0471 1.0000 Uani . . . . . . .
C30 C 1.3238(7) 0.8537(3) 0.6373(8) 0.0411 1.0000 Uani . . . . . . .
C31 C 1.0925(7) 0.8214(4) 0.5918(7) 0.0386 1.0000 Uani . . . . . . .
C32 C 0.9623(7) 0.8073(3) 0.4829(7) 0.0284 1.0000 Uani . . . . . . .
C33 C 0.8413(8) 0.7898(4) 0.4995(9) 0.0445 1.0000 Uani . . . . . . .
C34 C 0.7339(8) 0.7794(4) 0.3867(9) 0.0461 1.0000 Uani . . . . . . .
C35 C 0.7468(6) 0.7833(3) 0.2700(7) 0.0326 1.0000 Uani . . . . . . .
C36 C 0.8255(8) 0.7919(5) 0.0190(8) 0.0527 1.0000 Uani . . . . . . .
C37 C 1.1030(10) 0.8108(5) 0.7244(8) 0.0527 1.0000 Uani . . . . . . .
C38 C 0.4114(8) 0.6897(4) -0.3198(8) 0.0521 1.0000 Uani . . . . . . .
C39 C 0.5336(10) 0.7155(4) -0.3215(8) 0.0488 1.0000 Uani . . . . . . .
N1 N 0.4257(5) 0.9887(3) -0.1112(5) 0.0259 1.0000 Uani . . . . . . .
N2 N 0.7938(5) 0.9484(3) 0.1740(5) 0.0267 1.0000 Uani . . . . . . .
N3 N 0.6845(5) 1.0525(3) 0.0385(5) 0.0249 1.0000 Uani . . . . . . .
N4 N 0.5230(5) 0.9933(3) 0.1691(5) 0.0281 1.0000 Uani . . . . . . .
N5 N 0.6973(5) 0.9437(3) -0.1067(5) 0.0277 1.0000 Uani . . . . . . .
N6 N 0.5386(5) 0.8845(3) 0.0263(5) 0.0255 1.0000 Uani . . . . . . .
N7 N 0.2342(5) 1.1188(2) -0.3059(5) 0.0224 1.0000 Uani . . . . . . .
N8 N 0.1691(5) 1.0987(3) -0.1063(5) 0.0263 1.0000 Uani . . . . . . .
N9 N -0.1043(5) 1.0491(3) -0.2889(5) 0.0281 1.0000 Uani . . . . . . .
N10 N 0.0251(4) 1.0909(3) -0.4925(5) 0.0250 1.0000 Uani . . . . . . .
N11 N -0.0297(6) 1.1689(3) -0.3040(6) 0.0324 1.0000 Uani . . . . . . .
N12 N 0.9730(6) 0.8135(3) 0.3699(6) 0.0326 1.0000 Uani . . . . . . .
N13 N 1.0334(6) 0.8339(3) 0.1677(6) 0.0361 1.0000 Uani . . . . . . .
N14 N 1.3095(6) 0.8831(3) 0.3452(6) 0.0365 1.0000 Uani . . . . . . .
N15 N 1.1871(5) 0.8400(3) 0.5544(6) 0.0335 1.0000 Uani . . . . . . .
N16 N 0.6306(10) 0.7362(4) -0.3245(9) 0.0726 1.0000 Uani . . . . . . .
S1 S 0.17012(16) 0.98567(9) -0.29556(17) 0.0334 1.0000 Uani . . . . . . .
S2 S 1.04711(17) 0.94616(9) 0.36313(18) 0.0347 1.0000 Uani . . . . . . .
S3 S 0.79781(17) 1.16267(9) 0.07629(19) 0.0353 1.0000 Uani . . . . . . .
S4 S 0.4071(2) 1.03078(12) 0.3483(2) 0.0468 1.0000 Uani . . . . . . .
S5 S 0.8109(2) 0.90369(11) -0.2859(2) 0.0460 1.0000 Uani . . . . . . .
S6 S 0.42312(18) 0.77556(9) -0.0071(2) 0.0380 1.0000 Uani . . . . . . .
S7 S -0.24579(16) 1.24659(9) -0.35456(19) 0.0337 1.0000 Uani . . . . . . .
H91 H 0.0703 1.1245 0.0115 0.0383 1.0000 Uiso R . . . . . .
H92 H 0.1743 1.0730 0.0680 0.0379 1.0000 Uiso R . . . . . .
H102 H -0.0444 1.0393 0.0182 0.0380 1.0000 Uiso R . . . . . .
H101 H 0.0258 1.0087 -0.0717 0.0378 1.0000 Uiso R . . . . . .
H112 H -0.1412 1.1053 -0.1652 0.0379 1.0000 Uiso R . . . . . .
H111 H -0.2128 1.0440 -0.1675 0.0379 1.0000 Uiso R . . . . . .
H121 H -0.2492 1.0970 -0.4125 0.0371 1.0000 Uiso R . . . . . .
H122 H -0.2972 1.0333 -0.3973 0.0368 1.0000 Uiso R . . . . . .
H131 H -0.2763 1.0315 -0.5910 0.0389 1.0000 Uiso R . . . . . .
H132 H -0.1381 1.0020 -0.5047 0.0392 1.0000 Uiso R . . . . . .
H141 H -0.1620 1.1154 -0.6022 0.0328 1.0000 Uiso R . . . . . .
H142 H -0.1052 1.0619 -0.6592 0.0333 1.0000 Uiso R . . . . . .
H171 H 0.3889 1.1411 -0.5087 0.0419 1.0000 Uiso R . . . . . .
H181 H 0.5673 1.1566 -0.3179 0.0431 1.0000 Uiso R . . . . . .
H191 H 0.5301 1.1535 -0.1232 0.0308 1.0000 Uiso R . . . . . .
H202 H 0.3405 1.1311 0.1089 0.0480 1.0000 Uiso R . . . . . .
H201 H 0.4164 1.1740 0.0441 0.0481 1.0000 Uiso R . . . . . .
H203 H 0.4623 1.1090 0.0672 0.0482 1.0000 Uiso R . . . . . .
H213 H 0.0221 1.1244 -0.7166 0.0631 1.0000 Uiso R . . . . . .
H211 H 0.1657 1.1535 -0.6659 0.0631 1.0000 Uiso R . . . . . .
H212 H 0.1539 1.0868 -0.6911 0.0631 1.0000 Uiso R . . . . . .
H251 H 1.0227 0.8636 -0.0053 0.0568 1.0000 Uiso R . . . . . .
H252 H 1.1185 0.8089 0.0371 0.0570 1.0000 Uiso R . . . . . .
H261 H 1.1763 0.9220 0.1317 0.0650 1.0000 Uiso R . . . . . .
H262 H 1.2448 0.8916 0.0386 0.0649 1.0000 Uiso R . . . . . .
H272 H 1.4120 0.8921 0.2202 0.0571 1.0000 Uiso R . . . . . .
H271 H 1.3520 0.8288 0.2202 0.0570 1.0000 Uiso R . . . . . .
H282 H 1.5039 0.8968 0.4500 0.0451 1.0000 Uiso R . . . . . .
H281 H 1.4533 0.8332 0.4647 0.0450 1.0000 Uiso R . . . . . .
H291 H 1.4927 0.8987 0.6497 0.0520 1.0000 Uiso R . . . . . .
H292 H 1.3558 0.9301 0.5655 0.0521 1.0000 Uiso R . . . . . .
H301 H 1.3167 0.8720 0.7140 0.0473 1.0000 Uiso R . . . . . .
H302 H 1.3743 0.8176 0.6610 0.0471 1.0000 Uiso R . . . . . .
H331 H 0.8343 0.7846 0.5814 0.0610 1.0000 Uiso R . . . . . .
H341 H 0.6481 0.7700 0.3929 0.0559 1.0000 Uiso R . . . . . .
H351 H 0.6759 0.7741 0.1960 0.0380 1.0000 Uiso R . . . . . .
H363 H 0.8800 0.7897 -0.0371 0.0731 1.0000 Uiso R . . . . . .
H361 H 0.7543 0.8199 -0.0128 0.0731 1.0000 Uiso R . . . . . .
H362 H 0.7876 0.7544 0.0263 0.0731 1.0000 Uiso R . . . . . .
H371 H 1.1832 0.7888 0.7642 0.0770 1.0000 Uiso R . . . . . .
H372 H 1.1073 0.8467 0.7689 0.0770 1.0000 Uiso R . . . . . .
H373 H 1.0243 0.7891 0.7249 0.0768 1.0000 Uiso R . . . . . .
H9 H -0.0867 1.0111 -0.2844 0.0399 1.0000 Uiso R . . . . . .
H14 H 1.2926 0.9214 0.3432 0.0551 1.0000 Uiso R . . . . . .
H381 H 0.4215 0.6483 -0.3100 0.0750 1.0000 Uiso R . . . . . .
H382 H 0.3382 0.6970 -0.3981 0.0748 1.0000 Uiso R . . . . . .
H383 H 0.3835 0.7040 -0.2504 0.0751 1.0000 Uiso R . . . . . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Mo1 0.01536(17) 0.0180(2) 0.02231(19) 0.0009(2) 0.00269(14) 0.00116(18)
Ni1 0.0160(3) 0.0272(5) 0.0240(4) -0.0004(3) 0.0053(3) -0.0011(3)
Ni2 0.0165(3) 0.0253(4) 0.0335(4) 0.0057(4) 0.0063(3) 0.0011(3)
C1 0.017(2) 0.016(3) 0.027(3) -0.002(2) 0.000(2) 0.003(2)
C2 0.020(3) 0.015(3) 0.023(3) -0.006(2) 0.004(2) 0.001(2)
C3 0.019(2) 0.032(4) 0.017(3) 0.002(3) 0.003(2) 0.004(3)
C4 0.024(3) 0.031(4) 0.025(3) -0.002(3) 0.007(2) -0.002(3)
C5 0.017(2) 0.025(3) 0.034(3) -0.002(3) 0.004(2) 0.000(2)
C6 0.017(2) 0.022(3) 0.030(3) 0.001(3) -0.002(2) 0.002(2)
C7 0.027(3) 0.015(3) 0.023(3) -0.006(2) 0.003(2) -0.001(2)
C8 0.023(3) 0.013(3) 0.027(3) -0.004(3) 0.004(2) 0.005(2)
C9 0.030(3) 0.037(4) 0.028(3) -0.003(3) 0.013(2) 0.000(3)
C10 0.029(3) 0.038(4) 0.030(3) 0.007(3) 0.013(3) 0.002(3)
C11 0.029(3) 0.033(4) 0.030(3) -0.001(3) 0.011(2) -0.002(3)
C12 0.017(3) 0.040(4) 0.036(4) -0.006(3) 0.006(2) 0.000(3)
C13 0.022(3) 0.041(4) 0.030(3) -0.010(3) -0.001(2) -0.003(3)
C14 0.020(3) 0.041(4) 0.025(3) 0.004(3) -0.004(2) 0.001(3)
C15 0.028(3) 0.029(4) 0.014(3) -0.001(2) 0.001(2) 0.005(3)
C16 0.020(3) 0.025(3) 0.029(3) 0.005(3) 0.009(2) 0.002(2)
C17 0.025(3) 0.038(4) 0.041(4) 0.004(3) 0.015(3) 0.002(3)
C18 0.022(3) 0.038(4) 0.051(4) 0.003(4) 0.011(3) -0.002(3)
C19 0.016(2) 0.025(3) 0.035(3) -0.002(3) 0.001(2) -0.004(2)
C20 0.027(3) 0.040(4) 0.024(3) -0.004(3) -0.001(2) 0.002(3)
C21 0.039(4) 0.064(6) 0.029(4) 0.004(4) 0.011(3) 0.009(4)
C22 0.030(3) 0.023(3) 0.027(3) -0.005(3) 0.009(2) -0.009(3)
C23 0.027(3) 0.020(3) 0.050(4) -0.006(3) -0.008(3) 0.008(3)
C24 0.035(3) 0.026(4) 0.037(4) -0.003(3) 0.008(3) 0.007(3)
C25 0.045(4) 0.078(7) 0.021(3) -0.011(4) 0.014(3) -0.013(4)
C26 0.054(5) 0.051(6) 0.052(5) -0.003(4) 0.028(4) 0.004(4)
C27 0.041(4) 0.051(5) 0.047(4) -0.009(4) 0.029(3) -0.012(4)
C28 0.020(3) 0.049(5) 0.036(4) -0.016(3) 0.005(3) -0.010(3)
C29 0.029(4) 0.061(6) 0.046(5) -0.015(5) 0.004(3) -0.005(4)
C30 0.031(3) 0.028(4) 0.060(5) 0.004(4) 0.007(3) 0.007(3)
C31 0.037(4) 0.037(4) 0.039(4) -0.007(3) 0.009(3) 0.006(3)
C32 0.032(3) 0.023(3) 0.032(3) 0.005(3) 0.012(3) 0.006(3)
C33 0.047(4) 0.041(5) 0.050(5) 0.002(4) 0.023(4) 0.001(4)
C34 0.030(4) 0.035(4) 0.075(6) 0.006(4) 0.020(4) 0.000(3)
C35 0.022(3) 0.028(4) 0.038(4) -0.001(3) -0.004(3) 0.000(3)
C36 0.038(4) 0.061(7) 0.047(5) -0.007(5) -0.003(4) -0.004(4)
C37 0.055(5) 0.062(7) 0.035(4) 0.017(4) 0.005(4) 0.013(5)
C38 0.050(4) 0.055(6) 0.042(4) 0.017(4) 0.002(4) 0.005(4)
C39 0.071(6) 0.034(4) 0.050(5) 0.000(4) 0.032(4) 0.005(4)
N1 0.026(2) 0.022(3) 0.029(3) -0.001(2) 0.007(2) 0.000(2)
N2 0.023(2) 0.023(3) 0.033(3) 0.001(2) 0.008(2) 0.007(2)
N3 0.022(2) 0.026(3) 0.025(3) 0.000(2) 0.0040(19) 0.003(2)
N4 0.022(2) 0.032(3) 0.028(3) 0.001(2) 0.004(2) -0.001(2)
N5 0.023(2) 0.026(3) 0.034(3) -0.004(3) 0.008(2) 0.000(2)
N6 0.019(2) 0.022(3) 0.035(3) 0.006(2) 0.007(2) 0.005(2)
N7 0.016(2) 0.024(3) 0.023(2) -0.001(2) 0.0025(18) 0.0025(19)
N8 0.026(2) 0.027(3) 0.025(2) -0.001(2) 0.0077(19) -0.002(2)
N9 0.018(2) 0.030(3) 0.036(3) -0.004(3) 0.009(2) -0.001(2)
N10 0.018(2) 0.027(3) 0.026(3) -0.003(2) 0.0010(18) 0.001(2)
N11 0.026(3) 0.034(4) 0.036(3) 0.000(3) 0.009(2) -0.002(3)
N12 0.028(3) 0.029(3) 0.039(3) -0.002(3) 0.008(2) 0.001(2)
N13 0.035(3) 0.035(4) 0.036(3) 0.000(3) 0.009(2) 0.001(3)
N14 0.028(3) 0.038(4) 0.040(3) 0.000(3) 0.006(2) 0.001(3)
N15 0.027(3) 0.035(4) 0.033(3) -0.008(3) 0.003(2) 0.006(3)
N16 0.087(6) 0.056(6) 0.091(6) -0.007(5) 0.051(5) -0.007(5)
S1 0.0219(7) 0.0310(10) 0.0367(9) -0.0069(8) -0.0054(6) 0.0044(6)
S2 0.0235(7) 0.0281(9) 0.0388(9) -0.0058(8) -0.0089(7) 0.0042(7)
S3 0.0304(8) 0.0192(8) 0.0476(10) -0.0017(8) 0.0007(7) -0.0020(7)
S4 0.0464(11) 0.0555(15) 0.0468(12) -0.0093(11) 0.0266(10) 0.0060(10)
S5 0.0542(12) 0.0426(12) 0.0528(12) -0.0130(10) 0.0333(10) -0.0005(10)
S6 0.0311(8) 0.0226(9) 0.0493(11) 0.0043(8) -0.0019(8) -0.0065(7)
S7 0.0230(7) 0.0247(9) 0.0531(10) -0.0046(8) 0.0120(7) -0.0028(6)

_refine_ls_extinction_method     None

loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Mo1 . N1 . 2.095(5) yes
Mo1 . N2 . 2.086(5) yes
Mo1 . N3 . 2.066(6) yes
Mo1 . N4 . 2.086(6) yes
Mo1 . N5 . 2.075(6) yes
Mo1 . N6 . 2.076(6) yes
Ni1 . N7 . 1.933(5) yes
Ni1 . N8 . 2.039(5) yes
Ni1 . N9 . 1.989(5) yes
Ni1 . N10 . 2.057(5) yes
Ni1 . N11 . 2.072(7) yes
Ni1 . S1 . 2.619(2) yes
Ni2 . S7 2_645 2.519(2) yes
Ni2 . N12 . 1.933(6) yes
Ni2 . N13 . 2.004(6) yes
Ni2 . N14 . 1.996(6) yes
Ni2 . N15 . 2.099(6) yes
Ni2 . S2 . 2.534(2) yes
C1 . N1 . 1.136(7) yes
C1 . S1 . 1.628(6) yes
C2 . N2 . 1.154(7) yes
C2 . S2 . 1.616(6) yes
C3 . N3 . 1.160(9) yes
C3 . S3 . 1.612(8) yes
C4 . N4 . 1.153(8) yes
C4 . S4 . 1.606(7) yes
C5 . N5 . 1.148(8) yes
C5 . S5 . 1.613(7) yes
C6 . N6 . 1.134(9) yes
C6 . S6 . 1.619(8) yes
C7 . C8 . 1.479(9) yes
C7 . C19 . 1.388(8) yes
C7 . N7 . 1.311(7) yes
C8 . C20 . 1.496(9) yes
C8 . N8 . 1.275(8) yes
C9 . C10 . 1.511(10) yes
C9 . N8 . 1.450(8) yes
C9 . H91 . 0.971 no
C9 . H92 . 0.967 no
C10 . C11 . 1.520(9) yes
C10 . H102 . 0.964 no
C10 . H101 . 0.969 no
C11 . N9 . 1.476(9) yes
C11 . H112 . 0.971 no
C11 . H111 . 0.973 no
C12 . C13 . 1.525(9) yes
C12 . N9 . 1.460(8) yes
C12 . H121 . 0.966 no
C12 . H122 . 0.969 no
C13 . C14 . 1.497(10) yes
C13 . H131 . 0.969 no
C13 . H132 . 0.974 no
C14 . N10 . 1.467(7) yes
C14 . H141 . 0.972 no
C14 . H142 . 0.971 no
C15 . C16 . 1.511(8) yes
C15 . C21 . 1.491(9) yes
C15 . N10 . 1.244(8) yes
C16 . C17 . 1.377(8) yes
C16 . N7 . 1.318(8) yes
C17 . C18 . 1.390(10) yes
C17 . H171 . 0.932 no
C18 . C19 . 1.361(10) yes
C18 . H181 . 0.929 no
C19 . H191 . 0.928 no
C20 . H202 . 0.957 no
C20 . H201 . 0.960 no
C20 . H203 . 0.955 no
C21 . H213 . 0.954 no
C21 . H211 . 0.954 no
C21 . H212 . 0.955 no
C22 . N11 . 1.142(9) yes
C22 . S7 . 1.637(7) yes
C23 . C24 . 1.520(12) yes
C23 . C35 . 1.425(10) yes
C23 . N12 . 1.280(9) yes
C24 . C36 . 1.451(10) yes
C24 . N13 . 1.298(9) yes
C25 . C26 . 1.507(12) yes
C25 . N13 . 1.453(9) yes
C25 . H251 . 0.967 no
C25 . H252 . 0.970 no
C26 . C27 . 1.492(12) yes
C26 . H261 . 0.973 no
C26 . H262 . 0.971 no
C27 . N14 . 1.471(10) yes
C27 . H272 . 0.972 no
C27 . H271 . 0.973 no
C28 . C29 . 1.530(11) yes
C28 . N14 . 1.464(9) yes
C28 . H282 . 0.968 no
C28 . H281 . 0.972 no
C29 . C30 . 1.483(12) yes
C29 . H291 . 0.976 no
C29 . H292 . 0.977 no
C30 . N15 . 1.448(9) yes
C30 . H301 . 0.967 no
C30 . H302 . 0.972 no
C31 . C32 . 1.521(10) yes
C31 . C37 . 1.448(11) yes
C31 . N15 . 1.255(10) yes
C32 . C33 . 1.383(10) yes
C32 . N12 . 1.291(9) yes
C33 . C34 . 1.392(12) yes
C33 . H331 . 0.935 no
C34 . C35 . 1.336(12) yes
C34 . H341 . 0.939 no
C35 . H351 . 0.927 no
C36 . H363 . 0.963 no
C36 . H361 . 0.956 no
C36 . H362 . 0.963 no
C37 . H371 . 0.951 no
C37 . H372 . 0.955 no
C37 . H373 . 0.958 no
C38 . C39 . 1.404(12) yes
C38 . H381 . 0.960 no
C38 . H382 . 0.960 no
C38 . H383 . 0.958 no
C39 . N16 . 1.123(11) yes
N9 . H9 . 0.893 no
N14 . H14 . 0.897 no
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N1 . Mo1 . N2 . 179.2(2) yes
N1 . Mo1 . N3 . 93.6(2) yes
N2 . Mo1 . N3 . 87.0(2) yes
N1 . Mo1 . N4 . 88.5(2) yes
N2 . Mo1 . N4 . 90.9(2) yes
N3 . Mo1 . N4 . 87.7(2) yes
N1 . Mo1 . N5 . 91.4(2) yes
N2 . Mo1 . N5 . 89.2(2) yes
N3 . Mo1 . N5 . 92.8(2) yes
N4 . Mo1 . N5 . 179.5(3) yes
N1 . Mo1 . N6 . 87.2(2) yes
N2 . Mo1 . N6 . 92.3(2) yes
N3 . Mo1 . N6 . 179.1(2) yes
N4 . Mo1 . N6 . 91.8(2) yes
N5 . Mo1 . N6 . 87.7(2) yes
N7 . Ni1 . N8 . 79.5(2) yes
N7 . Ni1 . N9 . 173.6(2) yes
N8 . Ni1 . N9 . 101.1(2) yes
N7 . Ni1 . N10 . 78.9(2) yes
N8 . Ni1 . N10 . 158.3(2) yes
N9 . Ni1 . N10 . 100.5(2) yes
N7 . Ni1 . N11 . 95.8(2) yes
N8 . Ni1 . N11 . 91.6(2) yes
N9 . Ni1 . N11 . 90.5(2) yes
N10 . Ni1 . N11 . 90.6(2) yes
N7 . Ni1 . S1 . 86.14(17) yes
N8 . Ni1 . S1 . 90.61(17) yes
N9 . Ni1 . S1 . 87.48(18) yes
N10 . Ni1 . S1 . 87.96(17) yes
N11 . Ni1 . S1 . 177.28(16) yes
S7 2_645 Ni2 . N12 . 93.62(19) yes
S7 2_645 Ni2 . N13 . 88.9(2) yes
N12 . Ni2 . N13 . 80.4(3) yes
S7 2_645 Ni2 . N14 . 90.3(2) yes
N12 . Ni2 . N14 . 175.5(3) yes
N13 . Ni2 . N14 . 101.9(3) yes
S7 2_645 Ni2 . N15 . 89.72(19) yes
N12 . Ni2 . N15 . 78.2(2) yes
N13 . Ni2 . N15 . 158.5(2) yes
N14 . Ni2 . N15 . 99.6(2) yes
S7 2_645 Ni2 . S2 . 176.46(6) yes
N12 . Ni2 . S2 . 88.95(19) yes
N13 . Ni2 . S2 . 93.9(2) yes
N14 . Ni2 . S2 . 87.1(2) yes
N15 . Ni2 . S2 . 88.41(19) yes
N1 . C1 . S1 . 178.2(6) yes
N2 . C2 . S2 . 177.8(6) yes
N3 . C3 . S3 . 177.8(6) yes
N4 . C4 . S4 . 178.9(7) yes
N5 . C5 . S5 . 178.5(6) yes
N6 . C6 . S6 . 179.2(7) yes
C8 . C7 . C19 . 127.2(6) yes
C8 . C7 . N7 . 112.9(5) yes
C19 . C7 . N7 . 119.9(6) yes
C7 . C8 . C20 . 118.6(5) yes
C7 . C8 . N8 . 115.4(6) yes
C20 . C8 . N8 . 126.0(6) yes
C10 . C9 . N8 . 111.9(5) yes
C10 . C9 . H91 . 108.3 no
N8 . C9 . H91 . 108.6 no
C10 . C9 . H92 . 108.9 no
N8 . C9 . H92 . 109.2 no
H91 . C9 . H92 . 110.0 no
C9 . C10 . C11 . 115.8(6) yes
C9 . C10 . H102 . 107.3 no
C11 . C10 . H102 . 107.2 no
C9 . C10 . H101 . 108.6 no
C11 . C10 . H101 . 108.9 no
H102 . C10 . H101 . 108.8 no
C10 . C11 . N9 . 110.8(5) yes
C10 . C11 . H112 . 109.0 no
N9 . C11 . H112 . 108.2 no
C10 . C11 . H111 . 110.6 no
N9 . C11 . H111 . 108.5 no
H112 . C11 . H111 . 109.8 no
C13 . C12 . N9 . 111.1(5) yes
C13 . C12 . H121 . 109.3 no
N9 . C12 . H121 . 109.3 no
C13 . C12 . H122 . 108.7 no
N9 . C12 . H122 . 109.1 no
H121 . C12 . H122 . 109.3 no
C12 . C13 . C14 . 118.8(7) yes
C12 . C13 . H131 . 106.7 no
C14 . C13 . H131 . 105.8 no
C12 . C13 . H132 . 108.0 no
C14 . C13 . H132 . 107.5 no
H131 . C13 . H132 . 109.9 no
C13 . C14 . N10 . 112.1(5) yes
C13 . C14 . H141 . 109.3 no
N10 . C14 . H141 . 108.8 no
C13 . C14 . H142 . 108.7 no
N10 . C14 . H142 . 109.0 no
H141 . C14 . H142 . 108.9 no
C16 . C15 . C21 . 119.2(6) yes
C16 . C15 . N10 . 115.1(5) yes
C21 . C15 . N10 . 125.7(6) yes
C15 . C16 . C17 . 128.0(6) yes
C15 . C16 . N7 . 111.8(5) yes
C17 . C16 . N7 . 120.2(6) yes
C16 . C17 . C18 . 117.0(7) yes
C16 . C17 . H171 . 121.5 no
C18 . C17 . H171 . 121.5 no
C17 . C18 . C19 . 121.7(6) yes
C17 . C18 . H181 . 119.1 no
C19 . C18 . H181 . 119.2 no
C7 . C19 . C18 . 117.6(6) yes
C7 . C19 . H191 . 121.0 no
C18 . C19 . H191 . 121.3 no
C8 . C20 . H202 . 109.1 no
C8 . C20 . H201 . 108.9 no
H202 . C20 . H201 . 110.1 no
C8 . C20 . H203 . 109.4 no
H202 . C20 . H203 . 109.6 no
H201 . C20 . H203 . 109.8 no
C15 . C21 . H213 . 110.0 no
C15 . C21 . H211 . 108.4 no
H213 . C21 . H211 . 109.8 no
C15 . C21 . H212 . 109.2 no
H213 . C21 . H212 . 110.0 no
H211 . C21 . H212 . 109.5 no
N11 . C22 . S7 . 177.5(6) yes
C24 . C23 . C35 . 125.3(6) yes
C24 . C23 . N12 . 114.3(7) yes
C35 . C23 . N12 . 120.3(8) yes
C23 . C24 . C36 . 122.2(7) yes
C23 . C24 . N13 . 112.3(6) yes
C36 . C24 . N13 . 125.3(7) yes
C26 . C25 . N13 . 111.3(6) yes
C26 . C25 . H251 . 107.9 no
N13 . C25 . H251 . 109.0 no
C26 . C25 . H252 . 109.9 no
N13 . C25 . H252 . 109.5 no
H251 . C25 . H252 . 109.2 no
C25 . C26 . C27 . 120.7(8) yes
C25 . C26 . H261 . 105.7 no
C27 . C26 . H261 . 107.0 no
C25 . C26 . H262 . 107.2 no
C27 . C26 . H262 . 106.6 no
H261 . C26 . H262 . 109.3 no
C26 . C27 . N14 . 111.2(6) yes
C26 . C27 . H272 . 109.8 no
N14 . C27 . H272 . 108.3 no
C26 . C27 . H271 . 109.3 no
N14 . C27 . H271 . 108.9 no
H272 . C27 . H271 . 109.3 no
C29 . C28 . N14 . 112.6(6) yes
C29 . C28 . H282 . 108.1 no
N14 . C28 . H282 . 108.5 no
C29 . C28 . H281 . 109.7 no
N14 . C28 . H281 . 108.6 no
H282 . C28 . H281 . 109.3 no
C28 . C29 . C30 . 117.4(8) yes
C28 . C29 . H291 . 108.5 no
C30 . C29 . H291 . 107.1 no
C28 . C29 . H292 . 107.3 no
C30 . C29 . H292 . 107.0 no
H291 . C29 . H292 . 109.4 no
C29 . C30 . N15 . 116.4(7) yes
C29 . C30 . H301 . 107.1 no
N15 . C30 . H301 . 107.9 no
C29 . C30 . H302 . 107.9 no
N15 . C30 . H302 . 108.3 no
H301 . C30 . H302 . 109.0 no
C32 . C31 . C37 . 120.9(7) yes
C32 . C31 . N15 . 113.8(6) yes
C37 . C31 . N15 . 125.2(7) yes
C31 . C32 . C33 . 124.7(7) yes
C31 . C32 . N12 . 113.7(6) yes
C33 . C32 . N12 . 121.6(7) yes
C32 . C33 . C34 . 115.4(7) yes
C32 . C33 . H331 . 121.4 no
C34 . C33 . H331 . 123.1 no
C33 . C34 . C35 . 123.0(7) yes
C33 . C34 . H341 . 118.5 no
C35 . C34 . H341 . 118.5 no
C23 . C35 . C34 . 116.1(7) yes
C23 . C35 . H351 . 121.9 no
C34 . C35 . H351 . 122.0 no
C24 . C36 . H363 . 107.9 no
C24 . C36 . H361 . 108.1 no
H363 . C36 . H361 . 110.1 no
C24 . C36 . H362 . 110.1 no
H363 . C36 . H362 . 110.2 no
H361 . C36 . H362 . 110.4 no
C31 . C37 . H371 . 108.8 no
C31 . C37 . H372 . 110.2 no
H371 . C37 . H372 . 109.8 no
C31 . C37 . H373 . 108.0 no
H371 . C37 . H373 . 109.7 no
H372 . C37 . H373 . 110.3 no
C39 . C38 . H381 . 110.9 no
C39 . C38 . H382 . 111.5 no
H381 . C38 . H382 . 107.4 no
C39 . C38 . H383 . 111.8 no
H381 . C38 . H383 . 107.6 no
H382 . C38 . H383 . 107.4 no
C38 . C39 . N16 . 179.2(11) yes
Mo1 . N1 . C1 . 166.5(6) yes
Mo1 . N2 . C2 . 168.6(6) yes
Mo1 . N3 . C3 . 172.6(5) yes
Mo1 . N4 . C4 . 178.0(6) yes
Mo1 . N5 . C5 . 175.9(6) yes
Mo1 . N6 . C6 . 173.5(5) yes
C16 . N7 . C7 . 123.5(5) yes
C16 . N7 . Ni1 . 118.4(4) yes
C7 . N7 . Ni1 . 117.7(4) yes
C9 . N8 . C8 . 123.9(6) yes
C9 . N8 . Ni1 . 121.7(4) yes
C8 . N8 . Ni1 . 114.2(4) yes
C11 . N9 . C12 . 114.4(5) yes
C11 . N9 . Ni1 . 110.4(4) yes
C12 . N9 . Ni1 . 113.8(4) yes
C11 . N9 . H9 . 105.3 no
C12 . N9 . H9 . 105.4 no
Ni1 . N9 . H9 . 106.7 no
C14 . N10 . C15 . 123.7(5) yes
C14 . N10 . Ni1 . 120.4(4) yes
C15 . N10 . Ni1 . 115.2(4) yes
Ni1 . N11 . C22 . 157.8(5) yes
C32 . N12 . C23 . 123.5(7) yes
C32 . N12 . Ni2 . 119.1(5) yes
C23 . N12 . Ni2 . 117.3(6) yes
C25 . N13 . C24 . 121.8(6) yes
C25 . N13 . Ni2 . 122.6(5) yes
C24 . N13 . Ni2 . 115.4(5) yes
C27 . N14 . C28 . 114.1(6) yes
C27 . N14 . Ni2 . 111.4(5) yes
C28 . N14 . Ni2 . 114.2(5) yes
C27 . N14 . H14 . 105.5 no
C28 . N14 . H14 . 105.3 no
Ni2 . N14 . H14 . 105.4 no
C30 . N15 . Ni2 . 119.7(5) yes
C30 . N15 . C31 . 125.2(7) yes
Ni2 . N15 . C31 . 114.9(5) yes
Ni1 . S1 . C1 . 105.8(2) yes
Ni2 . S2 . C2 . 104.6(2) yes
Ni2 2_655 S7 . C22 . 103.9(2) yes

# Attachment '- Cmpd_1_ccdc781596.cif'

data_1
_database_code_depnum_ccdc_archive 'CCDC 781596'
#TrackingRef '- Cmpd_1_ccdc781596.cif'

_audit_creation_date             10-01-04
_audit_creation_method           CRYSTALS_ver_14.01

_exptl_special_details           
;
The crystal was
placed in the cold stream of an Oxford
Cryosystems open-flow nitrogen cryostat (Cosier &
Glazer, 1986) with a nominal stability of 0.1K.

Cosier, J. & Glazer, A.M., 1986. J. Appl. Cryst. 105 107.
;
_refine_special_details          
;
?
;
# End of 'script/refcif.dat'
#end of refcif
_cell_length_a                   12.9236(6)
_cell_length_b                   13.2332(6)
_cell_length_c                   25.9506(13)
_cell_angle_alpha                88.192(2)
_cell_angle_beta                 79.845(3)
_cell_angle_gamma                62.372(2)
_cell_volume                     3864.0(3)

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   'P 1 '
_symmetry_space_group_name_Hall  ?
loop_
_symmetry_equiv_pos_as_xyz
x,y,z

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'
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'
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'
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'
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'

_cell_formula_units_Z            2

# Given Formula = C82 H66 Mo1 N8 P3 S6
# Dc = 1.33 Fooo = 1594.00 Mu = 4.43 M = 3089.47
# Found Formula = C82 H66 Mo1 N8 P3 S6
# Dc = 1.33 FOOO = 1594.00 Mu = 4.43 M = 3089.49

_chemical_formula_sum            'C82 H66 Mo1 N8 P3 S6'
_chemical_formula_moiety         '3(C24 H20 P), C6 Mo N6 S6, 2(C2 H3 N)'
_chemical_compound_source        ?
_chemical_formula_weight         1544.74

_cell_measurement_reflns_used    9472
_cell_measurement_theta_min      4
_cell_measurement_theta_max      36
_cell_measurement_temperature    180

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_min          0.150
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_max          0.220

_exptl_crystal_density_diffrn    1.328
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000):
_exptl_crystal_F_000             1594
_exptl_absorpt_coefficient_mu    0.443

# Sheldrick geometric approximatio 0.92 0.94
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Blessing, acta cryst. (1995), a51, 33-38'
_exptl_absorpt_correction_T_min  0.88
_exptl_absorpt_correction_T_max  0.94
_diffrn_measurement_device-type  'Bruker Kappa Apex2'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_method       '\f & \w scans'

# If a reference occurs more than once, delete the author
# and date from subsequent references.
_computing_data_collection       'Apex2 (Bruker AXS, 2006)'
_computing_cell_refinement       'Apex2 (Bruker AXS, 2006)'
_computing_data_reduction        'Apex2 (Bruker AXS, 2006)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        ?

_diffrn_ambient_temperature      180
_diffrn_reflns_number            214035
_reflns_number_total             55016
_diffrn_reflns_av_R_equivalents  0.033
# Number of reflections without Friedels Law is 55016
# Number of reflections with Friedels Law is 30211
# Theoretical number of reflections is about 36174

_diffrn_reflns_theta_min         0.798
_diffrn_reflns_theta_max         35.830
_diffrn_measured_fraction_theta_max 0.835

_diffrn_reflns_theta_full        31.172
_diffrn_measured_fraction_theta_full 0.995

_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_limit_l_max       42
_reflns_limit_h_min              -19
_reflns_limit_h_max              20
_reflns_limit_k_min              -21
_reflns_limit_k_max              19
_reflns_limit_l_min              -38
_reflns_limit_l_max              42

_atom_sites_solution_primary     direct #heavy,direct,difmap,geom
# _atom_sites_solution_secondary difmap
_atom_sites_solution_hydrogens   geom

_refine_diff_density_min         -0.35
_refine_diff_density_max         0.54

# The current dictionary definitions do not cover the
# situation where the reflections used for refinement were
# selected by a user-defined sigma threshold

# The values actually used during refinement
_oxford_reflns_threshold_expression_ref I>3.0\s(I)
_refine_ls_number_reflns         48381
_refine_ls_number_restraints     3
_refine_ls_number_parameters     1802
_oxford_refine_ls_R_factor_ref   0.0277
_refine_ls_wR_factor_ref         0.0289
_refine_ls_goodness_of_fit_ref   1.0867
_refine_ls_shift/su_max          0.0017203
_refine_ls_shift/su_mean         2.6017807

# The values computed from all data
_oxford_reflns_number_all        54906
_refine_ls_R_factor_all          0.0342
_refine_ls_wR_factor_all         0.0369

# The values computed with a 2 sigma cutoff - a la SHELX
_reflns_threshold_expression     I>2.0\s(I)
_reflns_number_gt                50179
_refine_ls_R_factor_gt           0.0290
_refine_ls_wR_factor_gt          0.0297

_refine_ls_abs_structure_Flack   0.501(8)
_refine_ls_abs_structure_details 'Flack (1983), 18819 Friedel-pairs'
# choose from: rm (reference molecule of known chirality),
# ad (anomolous dispersion - Flack), rmad (rm and ad),
# syn (from synthesis), unk (unknown) or . (not applicable).
_chemical_absolute_configuration .

_refine_ls_structure_factor_coef F
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr # none, undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982)
[weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)]
where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax
Method = Robust Weighting (Prince, 1982)
W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^
A~i~ are:
0.339 0.146 0.128
;
# Insert your own references if required - in alphabetical order
_publ_section_references         
;
Altomare, A., Cascarano, G., Giacovazzo, C., Guagliardi, A., Burla, M.C.,
Polidori, G. & Camalli, M. (1994). J. Appl. Cryst. 27, 435.

Betteridge, P.W., Carruthers, J.R., Cooper, R.I.,
Prout, K. & Watkin, D.J. (2003). J. Appl. Cryst. 36, 1487.

Bruker Analytical X-ray Systems, Inc., 2006. <i>Apex2</i>,
Version 2 User Manual, M86-E01078, Madison, WI.

Flack, H. D. (1983). Acta Cryst. A39, 876-881.

Otwinowski, Z. & Minor, W. (1997). Methods in Enzymology, Vol. 276,
edited by C. W. Carter Jr & R. M. Sweet, pp. 307--326.
New York: Academic Press.

Prince, E.
Mathematical Techniques in Crystallography
and Materials Science
Springer-Verlag, New York, 1982.

Watkin D.J. (1994).
Acta Cryst, A50, 411-437.

Watkin, D.J., Prout, C.K. & Pearce, L.J. (1996). CAMERON, Chemical
Crystallography Laboratory, Oxford, UK.
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atomsattached to an atom.

# ..._refinement_flags_...
# . no refinement constraints S special position constraint on site
# G rigid group refinement of site R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond) P partial occupancy constraint

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_oxford_atom_site_special_shape
_atom_site_attached_hydrogens
P1 P 0.83480(4) 0.47902(3) 0.744794(17) 0.0236 1.0000 Uani . . . . . . .
P2 P 0.66287(4) 0.07817(3) 0.564535(18) 0.0251 1.0000 Uani . . . . . . .
P3 P 0.72183(3) 0.51300(3) 0.354100(16) 0.0194 1.0000 Uani . . . . . . .
P4 P 0.37601(4) 0.19956(3) 0.292011(17) 0.0223 1.0000 Uani . . . . . . .
P5 P 0.11893(4) 0.33450(4) 0.018645(18) 0.0238 1.0000 Uani . . . . . . .
P6 P 0.77418(4) 0.02189(3) 0.958439(16) 0.0210 1.0000 Uani . . . . . . .
S1 S 0.19654(5) 0.49045(4) 0.75779(2) 0.0423 1.0000 Uani . . . . . . .
S2 S 0.38448(5) 0.84763(6) 0.80426(2) 0.0459 1.0000 Uani . . . . . . .
S3 S 0.65395(4) 0.50646(5) 0.57209(2) 0.0428 1.0000 Uani . . . . . . .
S4 S 0.31489(5) 1.06066(4) 0.54143(2) 0.0400 1.0000 Uani . . . . . . .
S5 S 0.10172(5) 0.70213(5) 0.50335(2) 0.0438 1.0000 Uani . . . . . . .
S6 S -0.14197(4) 1.04627(4) 0.74553(2) 0.0409 1.0000 Uani . . . . . . .
S7 S 0.57901(5) 0.81325(4) 0.19533(2) 0.0369 1.0000 Uani . . . . . . .
S8 S 0.23566(5) 0.66181(5) 0.33739(2) 0.0441 1.0000 Uani . . . . . . .
S9 S -0.02228(5) 1.15226(4) 0.22758(2) 0.0453 1.0000 Uani . . . . . . .
S10 S -0.08349(5) 0.72023(4) 0.11593(2) 0.0370 1.0000 Uani . . . . . . .
S11 S 0.26258(5) 0.86864(6) -0.02657(2) 0.0456 1.0000 Uani . . . . . . .
S12 S 0.51980(5) 0.37437(4) 0.08733(2) 0.0416 1.0000 Uani . . . . . . .
N1 N 0.22569(13) 0.65146(12) 0.69338(5) 0.0280 1.0000 Uani . . . . . . .
N2 N 0.31044(13) 0.81620(11) 0.71414(5) 0.0282 1.0000 Uani . . . . . . .
N3 N 0.42283(13) 0.66214(12) 0.61712(5) 0.0285 1.0000 Uani . . . . . . .
N4 N 0.27470(12) 0.90738(11) 0.60757(5) 0.0282 1.0000 Uani . . . . . . .
N5 N 0.18506(13) 0.74453(11) 0.58787(5) 0.0285 1.0000 Uani . . . . . . .
N6 N 0.07662(13) 0.89862(11) 0.68551(5) 0.0291 1.0000 Uani . . . . . . .
N7 N 0.39334(13) 0.78900(12) 0.16678(6) 0.0298 1.0000 Uani . . . . . . .
N8 N 0.23385(13) 0.71725(11) 0.23319(6) 0.0291 1.0000 Uani . . . . . . .
N9 N 0.13274(13) 0.93457(11) 0.18238(6) 0.0300 1.0000 Uani . . . . . . .
N10 N 0.10409(13) 0.74156(12) 0.14400(6) 0.0295 1.0000 Uani . . . . . . .
N11 N 0.26393(13) 0.81253(11) 0.07760(6) 0.0285 1.0000 Uani . . . . . . .
N12 N 0.36491(14) 0.59529(11) 0.12910(6) 0.0304 1.0000 Uani . . . . . . .
N13 N 0.7676(2) 0.1314(2) 0.36797(15) 0.0869 1.0000 Uani . . . . . . .
N14 N 0.9376(3) 0.5237(3) 0.47541(10) 0.0760 1.0000 Uani . . . . . . .
N15 N 0.5358(4) 0.0533(4) 0.84027(12) 0.1146 1.0000 Uani . . . . . . .
N16 N 0.7296(2) 0.4107(2) 0.94807(14) 0.0785 1.0000 Uani . . . . . . .
C1 C 0.21378(14) 0.58403(13) 0.71999(6) 0.0279 1.0000 Uani . . . . . . .
C2 C 0.34038(14) 0.82993(13) 0.75187(6) 0.0274 1.0000 Uani . . . . . . .
C3 C 0.51960(14) 0.59709(13) 0.59850(6) 0.0271 1.0000 Uani . . . . . . .
C4 C 0.29182(14) 0.97133(13) 0.58027(6) 0.0264 1.0000 Uani . . . . . . .
C5 C 0.15016(14) 0.72662(13) 0.55263(6) 0.0276 1.0000 Uani . . . . . . .
C6 C -0.01477(14) 0.96102(12) 0.71034(6) 0.0264 1.0000 Uani . . . . . . .
C7 C 0.47106(14) 0.79884(12) 0.17879(6) 0.0261 1.0000 Uani . . . . . . .
C8 C 0.23445(14) 0.69428(13) 0.27680(7) 0.0273 1.0000 Uani . . . . . . .
C9 C 0.06904(14) 1.02520(13) 0.20133(6) 0.0274 1.0000 Uani . . . . . . .
C10 C 0.02547(14) 0.73313(12) 0.13221(6) 0.0264 1.0000 Uani . . . . . . .
C11 C 0.26348(14) 0.83573(13) 0.03395(7) 0.0277 1.0000 Uani . . . . . . .
C12 C 0.42911(15) 0.50259(13) 0.11160(6) 0.0268 1.0000 Uani . . . . . . .
C13 C 0.96709(15) 0.34450(13) 0.73357(7) 0.0291 1.0000 Uani . . . . . . .
C14 C 1.05175(17) 0.32462(16) 0.68845(8) 0.0387 1.0000 Uani . . . . . . .
C15 C 1.1480(2) 0.21626(18) 0.67648(10) 0.0522 1.0000 Uani . . . . . . .
C16 C 1.1593(2) 0.12892(18) 0.70867(11) 0.0542 1.0000 Uani . . . . . . .
C17 C 1.0756(2) 0.14784(17) 0.75372(10) 0.0534 1.0000 Uani . . . . . . .
C18 C 0.97996(19) 0.25600(16) 0.76671(8) 0.0420 1.0000 Uani . . . . . . .
C19 C 0.85205(13) 0.57563(13) 0.69851(6) 0.0269 1.0000 Uani . . . . . . .
C20 C 0.91534(16) 0.63238(15) 0.70865(8) 0.0367 1.0000 Uani . . . . . . .
C21 C 0.93947(17) 0.69893(19) 0.67110(10) 0.0489 1.0000 Uani . . . . . . .
C22 C 0.89985(17) 0.70854(19) 0.62397(9) 0.0503 1.0000 Uani . . . . . . .
C23 C 0.8369(2) 0.65414(18) 0.61406(7) 0.0469 1.0000 Uani . . . . . . .
C24 C 0.81228(17) 0.58644(15) 0.65139(6) 0.0363 1.0000 Uani . . . . . . .
C25 C 0.71281(14) 0.45663(13) 0.73495(6) 0.0260 1.0000 Uani . . . . . . .
C26 C 0.60097(15) 0.55009(14) 0.73437(8) 0.0395 1.0000 Uani . . . . . . .
C27 C 0.50660(16) 0.53189(16) 0.72823(9) 0.0429 1.0000 Uani . . . . . . .
C28 C 0.52260(17) 0.42246(16) 0.72096(8) 0.0364 1.0000 Uani . . . . . . .
C29 C 0.63317(16) 0.33096(14) 0.71886(7) 0.0320 1.0000 Uani . . . . . . .
C30 C 0.72854(14) 0.34747(13) 0.72571(6) 0.0274 1.0000 Uani . . . . . . .
C31 C 0.81149(16) 0.53872(14) 0.80958(6) 0.0289 1.0000 Uani . . . . . . .
C32 C 0.69864(19) 0.62374(19) 0.83207(8) 0.0518 1.0000 Uani . . . . . . .
C33 C 0.6837(2) 0.6805(2) 0.87923(9) 0.0603 1.0000 Uani . . . . . . .
C34 C 0.7795(2) 0.65122(19) 0.90425(8) 0.0440 1.0000 Uani . . . . . . .
C35 C 0.8872(2) 0.5652(2) 0.88287(8) 0.0501 1.0000 Uani . . . . . . .
C36 C 0.90463(18) 0.50811(19) 0.83570(8) 0.0436 1.0000 Uani . . . . . . .
C37 C 0.67870(15) 0.00435(14) 0.50460(7) 0.0292 1.0000 Uani . . . . . . .
C38 C 0.60166(17) 0.05712(16) 0.46978(7) 0.0352 1.0000 Uani . . . . . . .
C39 C 0.6146(2) -0.00329(19) 0.42422(8) 0.0459 1.0000 Uani . . . . . . .
C40 C 0.7041(2) -0.11373(19) 0.41311(8) 0.0451 1.0000 Uani . . . . . . .
C41 C 0.77907(19) -0.16728(16) 0.44836(9) 0.0453 1.0000 Uani . . . . . . .
C42 C 0.76525(17) -0.10936(14) 0.49425(8) 0.0394 1.0000 Uani . . . . . . .
C43 C 0.79010(14) 0.09792(13) 0.56757(6) 0.0266 1.0000 Uani . . . . . . .
C44 C 0.77506(16) 0.19344(15) 0.59542(6) 0.0318 1.0000 Uani . . . . . . .
C45 C 0.87313(17) 0.20547(17) 0.60190(7) 0.0375 1.0000 Uani . . . . . . .
C46 C 0.98649(18) 0.12225(17) 0.58095(8) 0.0389 1.0000 Uani . . . . . . .
C47 C 1.00137(16) 0.02819(15) 0.55170(9) 0.0430 1.0000 Uani . . . . . . .
C48 C 0.90452(15) 0.01535(14) 0.54488(8) 0.0382 1.0000 Uani . . . . . . .
C49 C 0.64365(14) -0.00554(13) 0.61723(6) 0.0303 1.0000 Uani . . . . . . .
C50 C 0.69118(16) -0.01007(15) 0.66187(7) 0.0357 1.0000 Uani . . . . . . .
C51 C 0.66848(19) -0.06949(18) 0.70402(8) 0.0475 1.0000 Uani . . . . . . .
C52 C 0.5997(2) -0.12251(19) 0.70097(9) 0.0531 1.0000 Uani . . . . . . .
C53 C 0.55305(18) -0.11891(18) 0.65660(10) 0.0505 1.0000 Uani . . . . . . .
C54 C 0.57503(16) -0.06049(16) 0.61413(8) 0.0402 1.0000 Uani . . . . . . .
C55 C 0.53548(15) 0.21689(13) 0.57220(7) 0.0289 1.0000 Uani . . . . . . .
C56 C 0.53921(18) 0.30368(15) 0.54127(8) 0.0379 1.0000 Uani . . . . . . .
C57 C 0.4433(2) 0.41293(15) 0.55011(9) 0.0463 1.0000 Uani . . . . . . .
C58 C 0.3471(2) 0.43498(16) 0.58831(10) 0.0516 1.0000 Uani . . . . . . .
C59 C 0.3433(2) 0.34983(19) 0.61860(10) 0.0527 1.0000 Uani . . . . . . .
C60 C 0.43715(18) 0.23955(16) 0.61108(8) 0.0390 1.0000 Uani . . . . . . .
C61 C 0.60131(13) 0.60676(12) 0.40305(6) 0.0228 1.0000 Uani . . . . . . .
C62 C 0.48939(15) 0.61388(14) 0.40723(6) 0.0290 1.0000 Uani . . . . . . .
C63 C 0.39825(16) 0.68257(16) 0.44731(7) 0.0354 1.0000 Uani . . . . . . .
C64 C 0.41864(18) 0.74365(15) 0.48286(7) 0.0374 1.0000 Uani . . . . . . .
C65 C 0.5299(2) 0.73641(17) 0.47871(8) 0.0433 1.0000 Uani . . . . . . .
C66 C 0.62237(18) 0.66799(16) 0.43921(7) 0.0355 1.0000 Uani . . . . . . .
C67 C 0.66419(12) 0.47382(12) 0.30473(5) 0.0212 1.0000 Uani . . . . . . .
C68 C 0.57921(14) 0.55900(13) 0.27947(6) 0.0264 1.0000 Uani . . . . . . .
C69 C 0.53880(15) 0.52753(15) 0.23940(6) 0.0297 1.0000 Uani . . . . . . .
C70 C 0.58236(16) 0.41273(16) 0.22510(6) 0.0313 1.0000 Uani . . . . . . .
C71 C 0.66433(16) 0.32904(14) 0.25083(7) 0.0307 1.0000 Uani . . . . . . .
C72 C 0.70587(14) 0.35915(12) 0.29079(6) 0.0251 1.0000 Uani . . . . . . .
C73 C 0.81782(13) 0.38911(12) 0.38404(5) 0.0219 1.0000 Uani . . . . . . .
C74 C 0.78632(16) 0.36952(15) 0.43597(6) 0.0312 1.0000 Uani . . . . . . .
C75 C 0.86525(19) 0.27401(17) 0.45818(7) 0.0414 1.0000 Uani . . . . . . .
C76 C 0.97283(19) 0.19919(18) 0.42896(8) 0.0434 1.0000 Uani . . . . . . .
C77 C 1.00461(17) 0.21734(16) 0.37696(8) 0.0363 1.0000 Uani . . . . . . .
C78 C 0.92788(14) 0.31284(13) 0.35442(6) 0.0274 1.0000 Uani . . . . . . .
C79 C 0.81052(13) 0.57932(12) 0.32536(6) 0.0230 1.0000 Uani . . . . . . .
C80 C 0.79286(16) 0.63371(15) 0.27854(7) 0.0318 1.0000 Uani . . . . . . .
C81 C 0.86244(19) 0.68487(17) 0.25794(8) 0.0402 1.0000 Uani . . . . . . .
C82 C 0.94913(18) 0.68155(16) 0.28322(9) 0.0402 1.0000 Uani . . . . . . .
C83 C 0.96705(17) 0.62773(17) 0.32981(8) 0.0380 1.0000 Uani . . . . . . .
C84 C 0.89829(16) 0.57605(15) 0.35111(7) 0.0308 1.0000 Uani . . . . . . .
C85 C 0.37276(14) 0.28560(12) 0.34466(6) 0.0248 1.0000 Uani . . . . . . .
C86 C 0.47566(16) 0.27491(14) 0.35922(7) 0.0301 1.0000 Uani . . . . . . .
C87 C 0.4666(2) 0.34231(18) 0.40133(8) 0.0412 1.0000 Uani . . . . . . .
C88 C 0.3555(2) 0.42083(17) 0.42817(8) 0.0418 1.0000 Uani . . . . . . .
C89 C 0.25338(19) 0.43176(16) 0.41344(7) 0.0391 1.0000 Uani . . . . . . .
C90 C 0.26094(17) 0.36424(15) 0.37201(7) 0.0336 1.0000 Uani . . . . . . .
C91 C 0.33833(14) 0.09201(12) 0.31917(6) 0.0262 1.0000 Uani . . . . . . .
C92 C 0.33071(18) 0.01639(14) 0.28522(7) 0.0339 1.0000 Uani . . . . . . .
C93 C 0.3053(2) -0.06966(16) 0.30596(9) 0.0422 1.0000 Uani . . . . . . .
C94 C 0.29161(19) -0.08239(16) 0.35920(9) 0.0413 1.0000 Uani . . . . . . .
C95 C 0.30083(18) -0.00905(17) 0.39311(8) 0.0387 1.0000 Uani . . . . . . .
C96 C 0.32347(16) 0.07909(15) 0.37304(7) 0.0305 1.0000 Uani . . . . . . .
C97 C 0.52125(14) 0.12846(12) 0.25254(6) 0.0246 1.0000 Uani . . . . . . .
C98 C 0.54679(15) 0.16159(14) 0.20251(6) 0.0285 1.0000 Uani . . . . . . .
C99 C 0.66157(18) 0.10483(17) 0.17332(7) 0.0369 1.0000 Uani . . . . . . .
C100 C 0.74996(18) 0.01780(16) 0.19445(8) 0.0403 1.0000 Uani . . . . . . .
C101 C 0.72524(19) -0.01470(17) 0.24428(9) 0.0451 1.0000 Uani . . . . . . .
C102 C 0.61083(17) 0.03851(15) 0.27313(7) 0.0386 1.0000 Uani . . . . . . .
C103 C 0.27119(14) 0.29401(12) 0.25399(6) 0.0247 1.0000 Uani . . . . . . .
C104 C 0.28185(16) 0.39096(13) 0.23663(7) 0.0314 1.0000 Uani . . . . . . .
C105 C 0.20312(18) 0.46606(15) 0.20632(8) 0.0370 1.0000 Uani . . . . . . .
C106 C 0.11341(19) 0.44664(16) 0.19467(7) 0.0365 1.0000 Uani . . . . . . .
C107 C 0.10077(18) 0.35292(16) 0.21290(7) 0.0355 1.0000 Uani . . . . . . .
C108 C 0.18013(15) 0.27531(14) 0.24229(6) 0.0282 1.0000 Uani . . . . . . .
C109 C 0.22287(14) 0.23930(12) 0.05692(6) 0.0256 1.0000 Uani . . . . . . .
C110 C 0.21169(17) 0.14277(14) 0.07400(7) 0.0336 1.0000 Uani . . . . . . .
C111 C 0.28799(18) 0.06790(15) 0.10459(8) 0.0360 1.0000 Uani . . . . . . .
C112 C 0.37805(18) 0.08701(15) 0.11720(7) 0.0376 1.0000 Uani . . . . . . .
C113 C 0.39081(18) 0.18020(17) 0.09914(7) 0.0373 1.0000 Uani . . . . . . .
C114 C 0.31320(16) 0.25798(14) 0.06961(7) 0.0302 1.0000 Uani . . . . . . .
C115 C 0.15828(14) 0.44102(13) -0.00868(7) 0.0275 1.0000 Uani . . . . . . .
C116 C 0.16374(19) 0.51802(15) 0.02481(8) 0.0378 1.0000 Uani . . . . . . .
C117 C 0.1898(2) 0.60366(16) 0.00402(9) 0.0444 1.0000 Uani . . . . . . .
C118 C 0.2076(2) 0.61327(17) -0.04986(10) 0.0458 1.0000 Uani . . . . . . .
C119 C 0.20072(19) 0.53782(18) -0.08301(8) 0.0419 1.0000 Uani . . . . . . .
C120 C 0.17740(16) 0.45072(16) -0.06289(7) 0.0335 1.0000 Uani . . . . . . .
C121 C 0.12044(15) 0.24910(13) -0.03379(6) 0.0275 1.0000 Uani . . . . . . .
C122 C 0.01659(18) 0.26162(17) -0.04798(7) 0.0357 1.0000 Uani . . . . . . .
C123 C 0.0252(3) 0.1924(2) -0.08960(9) 0.0510 1.0000 Uani . . . . . . .
C124 C 0.1339(3) 0.1134(2) -0.11564(8) 0.0524 1.0000 Uani . . . . . . .
C125 C 0.2365(2) 0.10127(17) -0.10184(8) 0.0463 1.0000 Uani . . . . . . .
C126 C 0.23140(18) 0.16882(15) -0.06075(7) 0.0365 1.0000 Uani . . . . . . .
C127 C -0.02657(14) 0.40711(13) 0.05826(6) 0.0265 1.0000 Uani . . . . . . .
C128 C -0.11624(18) 0.49601(16) 0.03731(8) 0.0410 1.0000 Uani . . . . . . .
C129 C -0.23029(19) 0.55091(17) 0.06651(10) 0.0478 1.0000 Uani . . . . . . .
C130 C -0.25464(19) 0.51925(17) 0.11642(9) 0.0428 1.0000 Uani . . . . . . .
C131 C -0.16522(18) 0.43229(18) 0.13744(7) 0.0387 1.0000 Uani . . . . . . .
C132 C -0.05137(16) 0.37499(15) 0.10855(6) 0.0308 1.0000 Uani . . . . . . .
C133 C 0.83398(12) 0.05848(12) 1.00796(5) 0.0213 1.0000 Uani . . . . . . .
C134 C 0.79278(14) 0.17329(12) 1.02216(6) 0.0252 1.0000 Uani . . . . . . .
C135 C 0.83463(16) 0.20217(14) 1.06214(7) 0.0308 1.0000 Uani . . . . . . .
C136 C 0.91711(16) 0.11773(16) 1.08737(7) 0.0314 1.0000 Uani . . . . . . .
C137 C 0.95948(15) 0.00364(15) 1.07294(7) 0.0304 1.0000 Uani . . . . . . .
C138 C 0.91906(14) -0.02667(13) 1.03307(6) 0.0272 1.0000 Uani . . . . . . .
C139 C 0.89368(14) -0.07264(12) 0.90872(6) 0.0258 1.0000 Uani . . . . . . .
C140 C 0.8715(2) -0.13232(18) 0.87280(8) 0.0415 1.0000 Uani . . . . . . .
C141 C 0.9627(2) -0.1995(2) 0.83224(9) 0.0527 1.0000 Uani . . . . . . .
C142 C 1.0726(2) -0.20547(17) 0.82779(8) 0.0464 1.0000 Uani . . . . . . .
C143 C 1.09465(19) -0.14687(17) 0.86321(8) 0.0425 1.0000 Uani . . . . . . .
C144 C 1.00586(16) -0.07973(16) 0.90433(7) 0.0346 1.0000 Uani . . . . . . .
C145 C 0.68343(14) -0.04238(13) 0.98686(6) 0.0248 1.0000 Uani . . . . . . .
C146 C 0.70147(16) -0.09839(15) 1.03316(7) 0.0319 1.0000 Uani . . . . . . .
C147 C 0.6308(2) -0.14885(17) 1.05363(8) 0.0420 1.0000 Uani . . . . . . .
C148 C 0.54272(18) -0.14271(16) 1.02838(8) 0.0407 1.0000 Uani . . . . . . .
C149 C 0.52464(17) -0.08695(17) 0.98260(8) 0.0384 1.0000 Uani . . . . . . .
C150 C 0.59432(16) -0.03650(15) 0.96114(7) 0.0317 1.0000 Uani . . . . . . .
C151 C 0.68053(14) 0.14816(13) 0.92916(6) 0.0242 1.0000 Uani . . . . . . .
C152 C 0.56858(15) 0.22279(14) 0.95752(6) 0.0296 1.0000 Uani . . . . . . .
C153 C 0.49548(17) 0.32029(16) 0.93554(8) 0.0385 1.0000 Uani . . . . . . .
C154 C 0.5317(2) 0.3443(2) 0.88563(9) 0.0508 1.0000 Uani . . . . . . .
C155 C 0.6435(2) 0.2706(2) 0.85759(8) 0.0503 1.0000 Uani . . . . . . .
C156 C 0.71771(18) 0.17276(16) 0.87898(7) 0.0348 1.0000 Uani . . . . . . .
C157 C 0.9723(3) -0.0453(3) 0.3421(2) 0.1094 1.0000 Uani . . . . . . .
C158 C 0.8570(3) 0.0543(2) 0.35719(16) 0.0716 1.0000 Uani . . . . . . .
C159 C 1.0672(5) 0.3856(4) 0.53604(19) 0.1384 1.0000 Uani . . . . . . .
C160 C 0.9922(3) 0.4622(3) 0.50136(10) 0.0626 1.0000 Uani . . . . . . .
C161 C 0.4006(5) 0.1704(4) 0.7757(2) 0.1323 1.0000 Uani . . . . . . .
C162 C 0.4782(4) 0.1077(3) 0.81278(12) 0.0780 1.0000 Uani . . . . . . .
C163 C 0.5193(3) 0.5738(3) 0.97972(18) 0.0885 1.0000 Uani . . . . . . .
C164 C 0.6381(3) 0.4820(2) 0.96219(14) 0.0648 1.0000 Uani . . . . . . .
Mo1 Mo 0.24896(2) 0.780296(17) 0.650623(10) 0.0230 1.0000 Uani . . . . . . .
Mo2 Mo 0.24890(2) 0.765079(17) 0.155485(10) 0.0229 1.0000 Uani . . . . . . .
H141 H 1.0421 0.3836 0.6654 0.0463 1.0000 Uiso R . . . . . .
H151 H 1.2067 0.2043 0.6436 0.0652 1.0000 Uiso R . . . . . .
H161 H 1.2263 0.0555 0.6999 0.0673 1.0000 Uiso R . . . . . .
H171 H 1.0815 0.0868 0.7751 0.0649 1.0000 Uiso R . . . . . .
H181 H 0.9231 0.2728 0.7976 0.0515 1.0000 Uiso R . . . . . .
H201 H 0.9395 0.6273 0.7423 0.0457 1.0000 Uiso R . . . . . .
H211 H 0.9814 0.7387 0.6773 0.0601 1.0000 Uiso R . . . . . .
H221 H 0.9169 0.7554 0.5979 0.0609 1.0000 Uiso R . . . . . .
H231 H 0.8091 0.6631 0.5828 0.0573 1.0000 Uiso R . . . . . .
H241 H 0.7694 0.5491 0.6464 0.0454 1.0000 Uiso R . . . . . .
H261 H 0.5912 0.6275 0.7389 0.0484 1.0000 Uiso R . . . . . .
H271 H 0.4292 0.5945 0.7294 0.0525 1.0000 Uiso R . . . . . .
H281 H 0.4551 0.4116 0.7180 0.0452 1.0000 Uiso R . . . . . .
H291 H 0.6422 0.2532 0.7130 0.0397 1.0000 Uiso R . . . . . .
H301 H 0.8056 0.2833 0.7248 0.0345 1.0000 Uiso R . . . . . .
H321 H 0.6305 0.6448 0.8149 0.0620 1.0000 Uiso R . . . . . .
H331 H 0.6071 0.7407 0.8943 0.0730 1.0000 Uiso R . . . . . .
H341 H 0.7693 0.6904 0.9361 0.0538 1.0000 Uiso R . . . . . .
H351 H 0.9536 0.5431 0.9011 0.0615 1.0000 Uiso R . . . . . .
H361 H 0.9821 0.4481 0.8211 0.0533 1.0000 Uiso R . . . . . .
H381 H 0.5396 0.1360 0.4772 0.0427 1.0000 Uiso R . . . . . .
H391 H 0.5623 0.0352 0.4003 0.0545 1.0000 Uiso R . . . . . .
H401 H 0.7134 -0.1546 0.3815 0.0535 1.0000 Uiso R . . . . . .
H411 H 0.8407 -0.2447 0.4420 0.0556 1.0000 Uiso R . . . . . .
H421 H 0.8136 -0.1476 0.5191 0.0478 1.0000 Uiso R . . . . . .
H441 H 0.6961 0.2497 0.6101 0.0382 1.0000 Uiso R . . . . . .
H451 H 0.8626 0.2723 0.6206 0.0467 1.0000 Uiso R . . . . . .
H461 H 1.0539 0.1298 0.5854 0.0492 1.0000 Uiso R . . . . . .
H471 H 1.0787 -0.0291 0.5373 0.0514 1.0000 Uiso R . . . . . .
H481 H 0.9155 -0.0460 0.5250 0.0471 1.0000 Uiso R . . . . . .
H501 H 0.7415 0.0264 0.6635 0.0447 1.0000 Uiso R . . . . . .
H511 H 0.7021 -0.0740 0.7353 0.0582 1.0000 Uiso R . . . . . .
H521 H 0.5829 -0.1615 0.7314 0.0644 1.0000 Uiso R . . . . . .
H531 H 0.5056 -0.1554 0.6571 0.0615 1.0000 Uiso R . . . . . .
H541 H 0.5419 -0.0565 0.5840 0.0504 1.0000 Uiso R . . . . . .
H561 H 0.6087 0.2882 0.5152 0.0476 1.0000 Uiso R . . . . . .
H571 H 0.4489 0.4711 0.5289 0.0573 1.0000 Uiso R . . . . . .
H581 H 0.2826 0.5093 0.5943 0.0637 1.0000 Uiso R . . . . . .
H591 H 0.2764 0.3663 0.6445 0.0633 1.0000 Uiso R . . . . . .
H601 H 0.4354 0.1793 0.6318 0.0485 1.0000 Uiso R . . . . . .
H621 H 0.4766 0.5703 0.3827 0.0361 1.0000 Uiso R . . . . . .
H631 H 0.3207 0.6868 0.4499 0.0433 1.0000 Uiso R . . . . . .
H641 H 0.3538 0.7901 0.5104 0.0446 1.0000 Uiso R . . . . . .
H651 H 0.5448 0.7794 0.5022 0.0542 1.0000 Uiso R . . . . . .
H661 H 0.6989 0.6639 0.4366 0.0423 1.0000 Uiso R . . . . . .
H681 H 0.5507 0.6377 0.2897 0.0335 1.0000 Uiso R . . . . . .
H691 H 0.4816 0.5848 0.2227 0.0368 1.0000 Uiso R . . . . . .
H701 H 0.5548 0.3913 0.1970 0.0382 1.0000 Uiso R . . . . . .
H711 H 0.6936 0.2505 0.2411 0.0386 1.0000 Uiso R . . . . . .
H721 H 0.7633 0.3007 0.3084 0.0308 1.0000 Uiso R . . . . . .
H741 H 0.7107 0.4236 0.4553 0.0391 1.0000 Uiso R . . . . . .
H751 H 0.8447 0.2621 0.4939 0.0510 1.0000 Uiso R . . . . . .
H761 H 1.0278 0.1347 0.4441 0.0527 1.0000 Uiso R . . . . . .
H771 H 1.0788 0.1629 0.3563 0.0438 1.0000 Uiso R . . . . . .
H781 H 0.9493 0.3286 0.3193 0.0325 1.0000 Uiso R . . . . . .
H801 H 0.7342 0.6348 0.2601 0.0397 1.0000 Uiso R . . . . . .
H811 H 0.8506 0.7214 0.2251 0.0507 1.0000 Uiso R . . . . . .
H821 H 0.9957 0.7182 0.2696 0.0503 1.0000 Uiso R . . . . . .
H831 H 1.0272 0.6238 0.3463 0.0467 1.0000 Uiso R . . . . . .
H841 H 0.9104 0.5371 0.3821 0.0399 1.0000 Uiso R . . . . . .
H861 H 0.5514 0.2228 0.3403 0.0368 1.0000 Uiso R . . . . . .
H871 H 0.5355 0.3341 0.4119 0.0516 1.0000 Uiso R . . . . . .
H881 H 0.3474 0.4675 0.4563 0.0503 1.0000 Uiso R . . . . . .
H891 H 0.1770 0.4879 0.4327 0.0492 1.0000 Uiso R . . . . . .
H901 H 0.1889 0.3716 0.3611 0.0422 1.0000 Uiso R . . . . . .
H921 H 0.3430 0.0243 0.2490 0.0429 1.0000 Uiso R . . . . . .
H931 H 0.2985 -0.1202 0.2827 0.0506 1.0000 Uiso R . . . . . .
H941 H 0.2776 -0.1427 0.3733 0.0525 1.0000 Uiso R . . . . . .
H951 H 0.2913 -0.0157 0.4299 0.0472 1.0000 Uiso R . . . . . .
H961 H 0.3280 0.1317 0.3961 0.0370 1.0000 Uiso R . . . . . .
H981 H 0.4873 0.2215 0.1884 0.0348 1.0000 Uiso R . . . . . .
H991 H 0.6790 0.1269 0.1387 0.0462 1.0000 Uiso R . . . . . .
H1001 H 0.8279 -0.0199 0.1742 0.0494 1.0000 Uiso R . . . . . .
H1011 H 0.7858 -0.0743 0.2601 0.0552 1.0000 Uiso R . . . . . .
H1021 H 0.5933 0.0132 0.3061 0.0473 1.0000 Uiso R . . . . . .
H1041 H 0.3409 0.4059 0.2454 0.0387 1.0000 Uiso R . . . . . .
H1051 H 0.2123 0.5302 0.1943 0.0451 1.0000 Uiso R . . . . . .
H1061 H 0.0577 0.4990 0.1737 0.0460 1.0000 Uiso R . . . . . .
H1071 H 0.0367 0.3395 0.2065 0.0442 1.0000 Uiso R . . . . . .
H1081 H 0.1740 0.2106 0.2546 0.0341 1.0000 Uiso R . . . . . .
H1101 H 0.1519 0.1281 0.0638 0.0417 1.0000 Uiso R . . . . . .
H1111 H 0.2785 0.0033 0.1172 0.0458 1.0000 Uiso R . . . . . .
H1121 H 0.4306 0.0349 0.1379 0.0468 1.0000 Uiso R . . . . . .
H1131 H 0.4531 0.1938 0.1072 0.0460 1.0000 Uiso R . . . . . .
H1141 H 0.3226 0.3205 0.0574 0.0384 1.0000 Uiso R . . . . . .
H1161 H 0.1479 0.5145 0.0625 0.0468 1.0000 Uiso R . . . . . .
H1171 H 0.1947 0.6568 0.0258 0.0546 1.0000 Uiso R . . . . . .
H1181 H 0.2257 0.6706 -0.0640 0.0557 1.0000 Uiso R . . . . . .
H1191 H 0.2124 0.5463 -0.1199 0.0521 1.0000 Uiso R . . . . . .
H1201 H 0.1739 0.3978 -0.0859 0.0421 1.0000 Uiso R . . . . . .
H1221 H -0.0579 0.3165 -0.0304 0.0425 1.0000 Uiso R . . . . . .
H1231 H -0.0473 0.2003 -0.0997 0.0617 1.0000 Uiso R . . . . . .
H1241 H 0.1390 0.0649 -0.1430 0.0642 1.0000 Uiso R . . . . . .
H1251 H 0.3106 0.0468 -0.1209 0.0545 1.0000 Uiso R . . . . . .
H1261 H 0.3053 0.1586 -0.0511 0.0453 1.0000 Uiso R . . . . . .
H1281 H -0.0988 0.5168 0.0035 0.0511 1.0000 Uiso R . . . . . .
H1291 H -0.2910 0.6098 0.0523 0.0586 1.0000 Uiso R . . . . . .
H1301 H -0.3331 0.5564 0.1354 0.0529 1.0000 Uiso R . . . . . .
H1311 H -0.1807 0.4082 0.1718 0.0487 1.0000 Uiso R . . . . . .
H1321 H 0.0081 0.3129 0.1226 0.0388 1.0000 Uiso R . . . . . .
H1341 H 0.7394 0.2307 1.0051 0.0312 1.0000 Uiso R . . . . . .
H1351 H 0.8035 0.2817 1.0712 0.0387 1.0000 Uiso R . . . . . .
H1361 H 0.9439 0.1381 1.1144 0.0393 1.0000 Uiso R . . . . . .
H1371 H 1.0173 -0.0578 1.0904 0.0386 1.0000 Uiso R . . . . . .
H1381 H 0.9487 -0.1048 1.0224 0.0358 1.0000 Uiso R . . . . . .
H1401 H 0.7920 -0.1249 0.8763 0.0504 1.0000 Uiso R . . . . . .
H1411 H 0.9475 -0.2418 0.8082 0.0638 1.0000 Uiso R . . . . . .
H1421 H 1.1340 -0.2512 0.8002 0.0558 1.0000 Uiso R . . . . . .
H1431 H 1.1723 -0.1540 0.8591 0.0529 1.0000 Uiso R . . . . . .
H1441 H 1.0208 -0.0381 0.9296 0.0425 1.0000 Uiso R . . . . . .
H1461 H 0.7615 -0.1015 1.0511 0.0399 1.0000 Uiso R . . . . . .
H1471 H 0.6419 -0.1855 1.0858 0.0520 1.0000 Uiso R . . . . . .
H1481 H 0.4943 -0.1767 1.0437 0.0504 1.0000 Uiso R . . . . . .
H1491 H 0.4630 -0.0843 0.9665 0.0476 1.0000 Uiso R . . . . . .
H1501 H 0.5804 0.0012 0.9296 0.0392 1.0000 Uiso R . . . . . .
H1521 H 0.5413 0.2062 0.9920 0.0377 1.0000 Uiso R . . . . . .
H1531 H 0.4191 0.3712 0.9546 0.0473 1.0000 Uiso R . . . . . .
H1541 H 0.4813 0.4113 0.8695 0.0598 1.0000 Uiso R . . . . . .
H1551 H 0.6711 0.2880 0.8235 0.0608 1.0000 Uiso R . . . . . .
H1561 H 0.7940 0.1236 0.8593 0.0422 1.0000 Uiso R . . . . . .
H1573 H 1.0148 -0.0488 0.3701 0.1610 1.0000 Uiso R . . . . . .
H1572 H 1.0102 -0.0326 0.3095 0.1617 1.0000 Uiso R . . . . . .
H1571 H 0.9590 -0.1116 0.3398 0.1608 1.0000 Uiso R . . . . . .
H1591 H 1.0139 0.3652 0.5595 0.1956 1.0000 Uiso R . . . . . .
H1592 H 1.0967 0.4284 0.5537 0.1966 1.0000 Uiso R . . . . . .
H1593 H 1.1289 0.3203 0.5143 0.1963 1.0000 Uiso R . . . . . .
H1611 H 0.3821 0.2488 0.7839 0.1993 1.0000 Uiso R . . . . . .
H1612 H 0.3296 0.1596 0.7825 0.1993 1.0000 Uiso R . . . . . .
H1613 H 0.4484 0.1437 0.7406 0.1994 1.0000 Uiso R . . . . . .
H1631 H 0.5204 0.6082 1.0125 0.1292 1.0000 Uiso R . . . . . .
H1632 H 0.5030 0.6267 0.9528 0.1300 1.0000 Uiso R . . . . . .
H1633 H 0.4646 0.5413 0.9845 0.1291 1.0000 Uiso R . . . . . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
P1 0.02210(17) 0.02416(15) 0.02368(15) 0.00303(12) -0.00668(13) -0.00932(13)
P2 0.02354(17) 0.02466(15) 0.02741(16) 0.00655(13) -0.00801(13) -0.01060(13)
P3 0.01822(15) 0.02055(13) 0.01840(13) 0.00017(11) -0.00259(11) -0.00847(12)
P4 0.02200(17) 0.02143(14) 0.02311(15) 0.00058(12) -0.00336(13) -0.01015(13)
P5 0.02200(17) 0.02235(15) 0.02644(16) 0.00040(13) -0.00298(13) -0.01034(13)
P6 0.01986(16) 0.02245(14) 0.01971(14) -0.00051(11) -0.00268(12) -0.00933(12)
S1 0.0372(2) 0.0373(2) 0.0507(3) 0.01402(19) -0.00432(19) -0.01797(18)
S2 0.0341(2) 0.0692(3) 0.0334(2) -0.0214(2) -0.00073(18) -0.0235(2)
S3 0.02163(18) 0.0472(2) 0.0463(2) -0.01561(19) -0.00097(16) -0.00556(16)
S4 0.0426(2) 0.0377(2) 0.0414(2) 0.01017(17) -0.00468(18) -0.02172(18)
S5 0.0321(2) 0.0587(3) 0.0367(2) -0.0193(2) -0.00423(18) -0.0173(2)
S6 0.0284(2) 0.03372(19) 0.0443(2) -0.00639(16) 0.00567(17) -0.00469(15)
S7 0.0312(2) 0.0426(2) 0.0433(2) 0.00645(18) -0.01619(18) -0.01947(18)
S8 0.0467(3) 0.0666(3) 0.0360(2) 0.0218(2) -0.0184(2) -0.0380(3)
S9 0.0402(3) 0.02937(19) 0.0537(3) -0.01747(18) 0.0004(2) -0.00771(18)
S10 0.0313(2) 0.0436(2) 0.0427(2) 0.00766(18) -0.01585(18) -0.02019(18)
S11 0.0499(3) 0.0676(3) 0.0377(2) 0.0245(2) -0.0208(2) -0.0396(3)
S12 0.0432(3) 0.02542(17) 0.0441(2) -0.01029(16) -0.00295(19) -0.00708(17)
N1 0.0250(6) 0.0282(6) 0.0295(6) -0.0021(5) -0.0027(5) -0.0118(5)
N2 0.0275(6) 0.0271(5) 0.0281(6) -0.0039(5) -0.0023(5) -0.0118(5)
N3 0.0271(6) 0.0288(6) 0.0262(6) -0.0019(5) -0.0031(5) -0.0105(5)
N4 0.0253(6) 0.0259(6) 0.0305(6) -0.0012(5) -0.0043(5) -0.0097(5)
N5 0.0265(6) 0.0273(5) 0.0298(6) -0.0023(5) -0.0036(5) -0.0113(5)
N6 0.0256(6) 0.0276(6) 0.0305(6) -0.0015(5) -0.0031(5) -0.0098(5)
N7 0.0292(7) 0.0276(6) 0.0333(6) 0.0037(5) -0.0090(5) -0.0127(5)
N8 0.0275(7) 0.0269(6) 0.0333(6) 0.0032(5) -0.0081(5) -0.0121(5)
N9 0.0287(7) 0.0239(5) 0.0330(6) -0.0002(5) -0.0059(5) -0.0086(5)
N10 0.0284(7) 0.0285(6) 0.0321(6) 0.0047(5) -0.0091(5) -0.0126(5)
N11 0.0278(7) 0.0263(6) 0.0318(6) 0.0028(5) -0.0076(5) -0.0122(5)
N12 0.0309(7) 0.0255(6) 0.0320(6) 0.0010(5) -0.0073(5) -0.0103(5)
N13 0.0504(15) 0.0659(15) 0.149(3) 0.0433(18) -0.0263(16) -0.0302(13)
N14 0.0819(17) 0.104(2) 0.0508(12) 0.0124(13) -0.0246(12) -0.0464(16)
N15 0.127(3) 0.204(4) 0.0587(16) 0.026(2) -0.0390(19) -0.108(3)
N16 0.0469(14) 0.0582(13) 0.136(3) 0.0348(15) -0.0337(15) -0.0254(11)
C1 0.0213(6) 0.0274(6) 0.0320(7) -0.0013(5) -0.0031(5) -0.0093(5)
C2 0.0225(7) 0.0289(6) 0.0285(6) -0.0066(5) 0.0020(5) -0.0118(5)
C3 0.0252(7) 0.0293(6) 0.0254(6) -0.0029(5) -0.0046(5) -0.0111(5)
C4 0.0215(6) 0.0260(6) 0.0283(6) -0.0037(5) -0.0033(5) -0.0085(5)
C5 0.0224(7) 0.0270(6) 0.0290(7) -0.0059(5) 0.0011(5) -0.0094(5)
C6 0.0277(7) 0.0235(6) 0.0261(6) 0.0018(5) -0.0055(5) -0.0103(5)
C7 0.0273(7) 0.0231(6) 0.0260(6) 0.0039(5) -0.0069(5) -0.0096(5)
C8 0.0237(7) 0.0276(6) 0.0348(7) 0.0052(6) -0.0090(6) -0.0145(5)
C9 0.0257(7) 0.0259(6) 0.0298(7) -0.0007(5) -0.0049(5) -0.0115(5)
C10 0.0260(7) 0.0231(6) 0.0274(6) 0.0038(5) -0.0051(5) -0.0092(5)
C11 0.0252(7) 0.0287(6) 0.0360(7) 0.0072(6) -0.0115(6) -0.0164(6)
C12 0.0269(7) 0.0249(6) 0.0276(6) 0.0002(5) -0.0067(5) -0.0105(5)
C13 0.0274(7) 0.0265(6) 0.0322(7) 0.0017(5) -0.0123(6) -0.0090(5)
C14 0.0318(8) 0.0333(8) 0.0434(9) -0.0055(7) -0.0010(7) -0.0104(6)
C15 0.0397(11) 0.0411(10) 0.0622(13) -0.0175(9) -0.0034(9) -0.0082(8)
C16 0.0459(12) 0.0326(9) 0.0693(14) -0.0146(9) -0.0237(11) -0.0004(8)
C17 0.0650(14) 0.0317(8) 0.0622(13) 0.0116(8) -0.0401(12) -0.0123(9)
C18 0.0428(10) 0.0374(8) 0.0411(9) 0.0108(7) -0.0187(8) -0.0115(7)
C19 0.0232(6) 0.0273(6) 0.0263(6) 0.0058(5) -0.0048(5) -0.0086(5)
C20 0.0307(8) 0.0395(8) 0.0456(9) 0.0143(7) -0.0144(7) -0.0194(7)
C21 0.0331(9) 0.0489(10) 0.0693(13) 0.0251(10) -0.0122(9) -0.0232(8)
C22 0.0327(9) 0.0511(11) 0.0526(11) 0.0215(9) 0.0023(8) -0.0120(8)
C23 0.0498(11) 0.0502(10) 0.0278(7) 0.0107(7) -0.0056(7) -0.0137(9)
C24 0.0397(9) 0.0390(8) 0.0282(7) 0.0048(6) -0.0099(6) -0.0155(7)
C25 0.0236(7) 0.0271(6) 0.0268(6) 0.0023(5) -0.0070(5) -0.0106(5)
C26 0.0307(8) 0.0283(7) 0.0578(11) -0.0004(7) -0.0158(7) -0.0095(6)
C27 0.0261(7) 0.0357(8) 0.0621(12) -0.0016(8) -0.0163(8) -0.0074(6)
C28 0.0305(8) 0.0382(8) 0.0435(9) 0.0029(7) -0.0114(7) -0.0171(7)
C29 0.0329(8) 0.0305(7) 0.0350(8) 0.0004(6) -0.0076(6) -0.0162(6)
C30 0.0240(6) 0.0272(6) 0.0281(6) 0.0012(5) -0.0052(5) -0.0092(5)
C31 0.0301(8) 0.0313(7) 0.0253(6) 0.0025(5) -0.0074(5) -0.0138(6)
C32 0.0401(10) 0.0529(11) 0.0423(10) -0.0116(8) -0.0144(8) -0.0017(8)
C33 0.0560(13) 0.0564(12) 0.0407(10) -0.0170(9) -0.0110(9) -0.0011(10)
C34 0.0579(12) 0.0466(10) 0.0291(7) -0.0027(7) -0.0091(8) -0.0250(9)
C35 0.0435(11) 0.0729(14) 0.0353(9) -0.0060(9) -0.0153(8) -0.0251(10)
C36 0.0305(8) 0.0578(11) 0.0351(8) -0.0055(8) -0.0099(7) -0.0125(8)
C37 0.0273(7) 0.0283(6) 0.0323(7) 0.0042(6) -0.0095(6) -0.0120(6)
C38 0.0373(9) 0.0354(7) 0.0307(7) 0.0052(6) -0.0129(6) -0.0132(7)
C39 0.0548(13) 0.0479(10) 0.0359(9) 0.0071(8) -0.0218(9) -0.0203(9)
C40 0.0599(13) 0.0456(10) 0.0360(9) -0.0023(7) -0.0110(8) -0.0286(9)
C41 0.0460(10) 0.0340(8) 0.0531(11) -0.0080(7) -0.0134(8) -0.0141(7)
C42 0.0387(9) 0.0289(7) 0.0484(10) 0.0007(6) -0.0194(7) -0.0100(6)
C43 0.0251(7) 0.0280(6) 0.0279(6) 0.0080(5) -0.0073(5) -0.0129(5)
C44 0.0302(7) 0.0381(8) 0.0278(7) -0.0021(6) -0.0031(6) -0.0168(6)
C45 0.0375(9) 0.0463(9) 0.0348(8) -0.0033(7) -0.0075(7) -0.0240(8)
C46 0.0295(8) 0.0442(9) 0.0487(10) 0.0122(8) -0.0149(7) -0.0197(7)
C47 0.0245(7) 0.0332(8) 0.0651(12) 0.0040(8) -0.0084(8) -0.0083(6)
C48 0.0285(7) 0.0273(7) 0.0550(10) -0.0014(7) -0.0065(7) -0.0100(6)
C49 0.0240(6) 0.0291(7) 0.0349(7) 0.0098(6) -0.0047(5) -0.0107(5)
C50 0.0378(8) 0.0380(8) 0.0295(7) 0.0087(6) -0.0054(6) -0.0167(7)
C51 0.0486(11) 0.0499(10) 0.0345(8) 0.0146(8) -0.0028(7) -0.0175(9)
C52 0.0465(11) 0.0478(11) 0.0534(11) 0.0205(9) 0.0064(9) -0.0186(9)
C53 0.0349(9) 0.0488(10) 0.0686(13) 0.0209(10) -0.0025(9) -0.0235(8)
C54 0.0313(8) 0.0417(9) 0.0519(10) 0.0149(8) -0.0110(7) -0.0201(7)
C55 0.0271(7) 0.0253(6) 0.0336(7) 0.0031(5) -0.0118(6) -0.0096(5)
C56 0.0403(9) 0.0326(7) 0.0459(9) 0.0130(7) -0.0215(7) -0.0173(7)
C57 0.0591(12) 0.0266(7) 0.0597(12) 0.0098(7) -0.0375(10) -0.0167(8)
C58 0.0487(12) 0.0277(8) 0.0690(14) -0.0111(8) -0.0287(11) -0.0030(7)
C59 0.0381(10) 0.0391(10) 0.0608(13) -0.0149(9) -0.0018(9) -0.0028(8)
C60 0.0360(9) 0.0325(8) 0.0411(9) -0.0005(7) -0.0048(7) -0.0103(7)
C61 0.0225(6) 0.0210(5) 0.0218(6) -0.0020(4) -0.0008(5) -0.0086(5)
C62 0.0235(7) 0.0320(7) 0.0290(7) -0.0034(6) 0.0000(5) -0.0120(6)
C63 0.0253(8) 0.0382(8) 0.0340(8) -0.0029(7) 0.0052(6) -0.0110(7)
C64 0.0378(10) 0.0303(7) 0.0290(7) -0.0052(6) 0.0077(7) -0.0075(7)
C65 0.0481(12) 0.0412(9) 0.0358(9) -0.0185(7) 0.0027(8) -0.0190(9)
C66 0.0356(9) 0.0375(8) 0.0338(8) -0.0124(6) 0.0001(7) -0.0185(7)
C67 0.0181(6) 0.0234(5) 0.0213(5) 0.0008(4) -0.0032(4) -0.0090(5)
C68 0.0236(7) 0.0243(6) 0.0289(7) 0.0014(5) -0.0075(5) -0.0083(5)
C69 0.0247(7) 0.0367(8) 0.0281(7) 0.0069(6) -0.0104(6) -0.0131(6)
C70 0.0307(8) 0.0415(8) 0.0267(7) -0.0023(6) -0.0070(6) -0.0200(7)
C71 0.0307(8) 0.0291(7) 0.0336(7) -0.0042(6) -0.0074(6) -0.0140(6)
C72 0.0246(7) 0.0236(6) 0.0262(6) -0.0005(5) -0.0061(5) -0.0100(5)
C73 0.0198(6) 0.0235(6) 0.0210(5) 0.0028(5) -0.0046(5) -0.0089(5)
C74 0.0317(8) 0.0332(7) 0.0224(6) 0.0046(5) -0.0003(5) -0.0116(6)
C75 0.0437(10) 0.0434(9) 0.0283(7) 0.0153(7) -0.0062(7) -0.0141(8)
C76 0.0380(10) 0.0405(9) 0.0405(9) 0.0183(8) -0.0124(8) -0.0081(8)
C77 0.0268(8) 0.0333(8) 0.0392(9) 0.0073(7) -0.0068(7) -0.0061(6)
C78 0.0229(7) 0.0299(7) 0.0235(6) 0.0039(5) -0.0028(5) -0.0081(6)
C79 0.0215(6) 0.0242(6) 0.0233(6) 0.0008(5) -0.0031(5) -0.0110(5)
C80 0.0349(9) 0.0349(7) 0.0296(7) 0.0077(6) -0.0082(6) -0.0192(7)
C81 0.0464(11) 0.0427(9) 0.0367(9) 0.0120(7) -0.0035(8) -0.0270(9)
C82 0.0354(9) 0.0359(8) 0.0518(11) 0.0024(8) 0.0035(8) -0.0224(8)
C83 0.0291(9) 0.0399(9) 0.0507(10) -0.0006(8) -0.0066(7) -0.0209(7)
C84 0.0291(8) 0.0365(8) 0.0327(7) 0.0040(6) -0.0089(6) -0.0191(7)
C85 0.0275(7) 0.0226(6) 0.0252(6) 0.0007(5) -0.0051(5) -0.0122(5)
C86 0.0307(8) 0.0297(7) 0.0325(7) 0.0016(6) -0.0096(6) -0.0150(6)
C87 0.0506(12) 0.0418(9) 0.0407(9) 0.0027(8) -0.0219(9) -0.0248(9)
C88 0.0607(13) 0.0352(8) 0.0315(8) -0.0022(7) -0.0126(8) -0.0223(8)
C89 0.0449(10) 0.0331(8) 0.0323(8) -0.0051(6) 0.0010(7) -0.0146(7)
C90 0.0310(8) 0.0316(7) 0.0339(8) -0.0054(6) -0.0016(6) -0.0122(6)
C91 0.0254(7) 0.0229(6) 0.0296(7) 0.0028(5) -0.0041(5) -0.0112(5)
C92 0.0422(10) 0.0275(7) 0.0320(7) -0.0031(6) 0.0000(7) -0.0183(7)
C93 0.0526(12) 0.0292(7) 0.0507(11) -0.0004(7) -0.0045(9) -0.0253(8)
C94 0.0426(10) 0.0307(8) 0.0547(11) 0.0137(8) -0.0100(9) -0.0209(7)
C95 0.0414(10) 0.0407(9) 0.0394(9) 0.0189(7) -0.0138(8) -0.0225(8)
C96 0.0308(8) 0.0325(7) 0.0307(7) 0.0083(6) -0.0105(6) -0.0155(6)
C97 0.0242(7) 0.0232(6) 0.0256(6) -0.0017(5) -0.0030(5) -0.0109(5)
C98 0.0302(8) 0.0317(7) 0.0240(6) -0.0005(5) -0.0055(6) -0.0145(6)
C99 0.0368(10) 0.0429(9) 0.0285(7) -0.0039(7) 0.0029(7) -0.0191(8)
C100 0.0286(9) 0.0355(8) 0.0453(10) -0.0094(7) 0.0078(7) -0.0095(7)
C101 0.0322(10) 0.0338(8) 0.0485(11) 0.0033(8) -0.0008(8) -0.0005(7)
C102 0.0315(9) 0.0323(8) 0.0355(8) 0.0070(7) -0.0004(7) -0.0035(7)
C103 0.0250(7) 0.0239(6) 0.0251(6) 0.0018(5) -0.0042(5) -0.0114(5)
C104 0.0295(8) 0.0252(6) 0.0418(8) 0.0057(6) -0.0089(6) -0.0140(6)
C105 0.0407(10) 0.0262(7) 0.0405(9) 0.0087(6) -0.0079(7) -0.0128(7)
C106 0.0403(10) 0.0335(8) 0.0327(8) 0.0068(6) -0.0144(7) -0.0122(7)
C107 0.0364(9) 0.0418(9) 0.0331(8) 0.0059(7) -0.0159(7) -0.0191(7)
C108 0.0308(8) 0.0319(7) 0.0271(6) 0.0045(5) -0.0096(6) -0.0177(6)
C109 0.0249(7) 0.0232(6) 0.0284(7) 0.0014(5) -0.0053(5) -0.0108(5)
C110 0.0339(9) 0.0278(7) 0.0430(9) 0.0060(6) -0.0076(7) -0.0177(6)
C111 0.0389(9) 0.0265(7) 0.0415(9) 0.0055(6) -0.0079(7) -0.0143(7)
C112 0.0413(10) 0.0323(8) 0.0327(8) 0.0047(6) -0.0111(7) -0.0105(7)
C113 0.0378(9) 0.0428(9) 0.0366(8) 0.0045(7) -0.0154(7) -0.0202(8)
C114 0.0332(8) 0.0323(7) 0.0297(7) 0.0033(6) -0.0078(6) -0.0185(6)
C115 0.0239(7) 0.0235(6) 0.0339(7) 0.0035(5) -0.0037(6) -0.0107(5)
C116 0.0445(10) 0.0296(7) 0.0397(9) -0.0009(7) -0.0009(8) -0.0197(7)
C117 0.0487(12) 0.0303(8) 0.0579(12) 0.0000(8) -0.0028(9) -0.0238(8)
C118 0.0433(11) 0.0337(8) 0.0642(13) 0.0179(9) -0.0107(9) -0.0217(8)
C119 0.0410(10) 0.0443(9) 0.0447(10) 0.0182(8) -0.0136(8) -0.0226(8)
C120 0.0310(8) 0.0376(8) 0.0354(8) 0.0108(7) -0.0124(7) -0.0173(7)
C121 0.0307(8) 0.0254(6) 0.0263(6) 0.0006(5) -0.0034(6) -0.0136(6)
C122 0.0366(9) 0.0413(9) 0.0343(8) 0.0034(7) -0.0103(7) -0.0211(8)
C123 0.0672(16) 0.0614(13) 0.0420(10) 0.0013(10) -0.0221(10) -0.0402(13)
C124 0.0875(18) 0.0500(11) 0.0283(8) -0.0033(8) -0.0124(10) -0.0383(12)
C125 0.0643(14) 0.0341(8) 0.0305(8) -0.0072(7) 0.0039(8) -0.0183(9)
C126 0.0342(9) 0.0321(7) 0.0368(8) -0.0043(6) -0.0001(7) -0.0119(7)
C127 0.0246(7) 0.0245(6) 0.0292(7) -0.0027(5) -0.0016(6) -0.0112(5)
C128 0.0336(9) 0.0317(8) 0.0439(10) 0.0073(7) 0.0001(8) -0.0066(7)
C129 0.0297(10) 0.0327(8) 0.0601(13) 0.0041(8) -0.0013(9) 0.0005(7)
C130 0.0322(10) 0.0376(9) 0.0494(11) -0.0124(8) 0.0083(8) -0.0130(8)
C131 0.0354(10) 0.0464(10) 0.0315(8) -0.0075(7) 0.0038(7) -0.0195(8)
C132 0.0298(8) 0.0369(8) 0.0271(7) -0.0023(6) -0.0039(6) -0.0169(7)
C133 0.0187(6) 0.0232(5) 0.0209(5) 0.0000(4) -0.0035(5) -0.0088(5)
C134 0.0233(7) 0.0240(6) 0.0273(6) 0.0006(5) -0.0066(5) -0.0094(5)
C135 0.0313(8) 0.0301(7) 0.0335(7) -0.0047(6) -0.0076(6) -0.0153(6)
C136 0.0263(8) 0.0443(9) 0.0292(7) 0.0011(6) -0.0086(6) -0.0198(7)
C137 0.0231(7) 0.0352(8) 0.0334(7) 0.0066(6) -0.0108(6) -0.0123(6)
C138 0.0215(7) 0.0257(6) 0.0311(7) 0.0030(5) -0.0071(5) -0.0076(5)
C139 0.0260(7) 0.0228(6) 0.0252(6) -0.0019(5) -0.0006(5) -0.0097(5)
C140 0.0439(11) 0.0442(9) 0.0387(9) -0.0148(7) 0.0016(8) -0.0246(9)
C141 0.0662(16) 0.0488(11) 0.0422(10) -0.0213(9) 0.0086(10) -0.0311(11)
C142 0.0507(12) 0.0336(8) 0.0370(9) -0.0107(7) 0.0136(8) -0.0113(8)
C143 0.0317(9) 0.0422(9) 0.0395(9) -0.0046(7) 0.0086(7) -0.0101(8)
C144 0.0264(8) 0.0381(8) 0.0337(8) -0.0073(6) 0.0036(6) -0.0128(7)
C145 0.0227(7) 0.0263(6) 0.0253(6) 0.0007(5) -0.0016(5) -0.0121(5)
C146 0.0318(8) 0.0344(7) 0.0315(7) 0.0078(6) -0.0069(6) -0.0171(7)
C147 0.0468(11) 0.0403(9) 0.0416(9) 0.0095(8) -0.0015(8) -0.0252(9)
C148 0.0360(9) 0.0370(8) 0.0506(10) -0.0044(8) 0.0079(8) -0.0235(8)
C149 0.0300(9) 0.0398(9) 0.0498(10) -0.0052(8) -0.0038(7) -0.0206(7)
C150 0.0293(8) 0.0354(8) 0.0341(8) 0.0013(6) -0.0088(6) -0.0172(6)
C151 0.0264(7) 0.0271(6) 0.0197(5) 0.0014(5) -0.0058(5) -0.0124(5)
C152 0.0248(7) 0.0320(7) 0.0260(6) 0.0030(5) -0.0041(5) -0.0084(6)
C153 0.0263(8) 0.0361(8) 0.0420(9) 0.0060(7) -0.0088(7) -0.0047(7)
C154 0.0494(12) 0.0463(10) 0.0461(11) 0.0189(9) -0.0207(9) -0.0102(9)
C155 0.0557(13) 0.0533(11) 0.0314(8) 0.0181(8) -0.0068(8) -0.0180(10)
C156 0.0354(9) 0.0382(8) 0.0254(7) 0.0046(6) -0.0011(6) -0.0143(7)
C157 0.063(2) 0.0557(17) 0.199(5) 0.016(2) -0.021(3) -0.0206(15)
C158 0.0488(14) 0.0536(14) 0.127(3) 0.0354(16) -0.0317(16) -0.0320(12)
C159 0.145(4) 0.105(3) 0.081(3) 0.034(2) -0.010(3) 0.006(3)
C160 0.0755(18) 0.0729(16) 0.0409(11) 0.0026(11) -0.0055(11) -0.0374(14)
C161 0.123(4) 0.107(3) 0.106(3) 0.040(3) -0.017(3) -0.006(3)
C162 0.096(2) 0.100(2) 0.0517(14) 0.0027(15) -0.0026(15) -0.060(2)
C163 0.0611(19) 0.0603(17) 0.131(3) 0.0207(19) -0.0146(19) -0.0191(14)
C164 0.0513(14) 0.0512(13) 0.106(2) 0.0311(14) -0.0340(14) -0.0303(12)
Mo1 0.02072(4) 0.02148(5) 0.02411(5) -0.00328(4) -0.00169(4) -0.00813(4)
Mo2 0.02168(4) 0.01859(4) 0.02665(5) 0.00126(3) -0.00666(3) -0.00703(3)

_refine_ls_extinction_method     None

loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
P1 . C13 . 1.7920(16) yes
P1 . C19 . 1.7888(14) yes
P1 . C25 . 1.7940(16) yes
P1 . C31 . 1.7961(17) yes
P2 . C37 . 1.7925(18) yes
P2 . C43 . 1.7955(16) yes
P2 . C49 . 1.7884(15) yes
P2 . C55 . 1.7956(16) yes
P3 . C61 . 1.7856(15) yes
P3 . C67 . 1.7895(15) yes
P3 . C73 . 1.7900(14) yes
P3 . C79 . 1.7973(14) yes
P4 . C85 . 1.7885(15) yes
P4 . C91 . 1.7938(14) yes
P4 . C97 . 1.7896(16) yes
P4 . C103 . 1.7873(15) yes
P5 . C109 . 1.7889(16) yes
P5 . C115 . 1.7954(15) yes
P5 . C121 . 1.7878(16) yes
P5 . C127 . 1.7946(16) yes
P6 . C133 . 1.7943(14) yes
P6 . C139 . 1.7950(15) yes
P6 . C145 . 1.7954(14) yes
P6 . C151 . 1.7896(15) yes
S1 . C1 . 1.6272(16) yes
S2 . C2 . 1.6264(17) yes
S3 . C3 . 1.6198(16) yes
S4 . C4 . 1.6273(16) yes
S5 . C5 . 1.6217(17) yes
S6 . C6 . 1.6200(17) yes
S7 . C7 . 1.6217(17) yes
S8 . C8 . 1.6178(17) yes
S9 . C9 . 1.6225(16) yes
S10 . C10 . 1.6212(17) yes
S11 . C11 . 1.6172(17) yes
S12 . C12 . 1.6163(16) yes
N1 . C1 . 1.161(2) yes
N1 . Mo1 . 2.1135(13) yes
N2 . C2 . 1.163(2) yes
N2 . Mo1 . 2.1061(14) yes
N3 . C3 . 1.163(2) yes
N3 . Mo1 . 2.0948(14) yes
N4 . C4 . 1.161(2) yes
N4 . Mo1 . 2.1110(13) yes
N5 . C5 . 1.164(2) yes
N5 . Mo1 . 2.1079(14) yes
N6 . C6 . 1.163(2) yes
N6 . Mo1 . 2.0919(14) yes
N7 . C7 . 1.165(2) yes
N7 . Mo2 . 2.1018(15) yes
N8 . C8 . 1.163(2) yes
N8 . Mo2 . 2.0976(14) yes
N9 . C9 . 1.156(2) yes
N9 . Mo2 . 2.0923(14) yes
N10 . C10 . 1.164(2) yes
N10 . Mo2 . 2.1050(14) yes
N11 . C11 . 1.165(2) yes
N11 . Mo2 . 2.1003(14) yes
N12 . C12 . 1.165(2) yes
N12 . Mo2 . 2.0919(14) yes
N13 . C158 . 1.124(4) yes
N14 . C160 . 1.102(4) yes
N15 . C162 . 1.113(5) yes
N16 . C164 . 1.122(4) yes
C13 . C14 . 1.392(3) yes
C13 . C18 . 1.395(2) yes
C14 . C15 . 1.392(3) yes
C14 . H141 . 0.944 no
C15 . C16 . 1.371(4) yes
C15 . H151 . 0.998 no
C16 . C17 . 1.386(4) yes
C16 . H161 . 0.954 no
C17 . C18 . 1.390(3) yes
C17 . H171 . 0.946 no
C18 . H181 . 0.941 no
C19 . C20 . 1.400(2) yes
C19 . C24 . 1.387(2) yes
C20 . C21 . 1.384(2) yes
C20 . H201 . 0.970 no
C21 . C22 . 1.387(3) yes
C21 . H211 . 0.947 no
C22 . C23 . 1.369(3) yes
C22 . H221 . 0.968 no
C23 . C24 . 1.394(3) yes
C23 . H231 . 0.927 no
C24 . H241 . 0.923 no
C25 . C26 . 1.403(2) yes
C25 . C30 . 1.385(2) yes
C26 . C27 . 1.383(2) yes
C26 . H261 . 0.981 no
C27 . C28 . 1.379(3) yes
C27 . H271 . 0.954 no
C28 . C29 . 1.372(3) yes
C28 . H281 . 0.963 no
C29 . C30 . 1.389(2) yes
C29 . H291 . 0.994 no
C30 . H301 . 0.960 no
C31 . C32 . 1.397(3) yes
C31 . C36 . 1.375(3) yes
C32 . C33 . 1.392(3) yes
C32 . H321 . 0.977 no
C33 . C34 . 1.389(3) yes
C33 . H331 . 0.958 no
C34 . C35 . 1.356(3) yes
C34 . H341 . 0.946 no
C35 . C36 . 1.387(3) yes
C35 . H351 . 0.973 no
C36 . H361 . 0.962 no
C37 . C38 . 1.389(2) yes
C37 . C42 . 1.395(2) yes
C38 . C39 . 1.390(3) yes
C38 . H381 . 0.975 no
C39 . C40 . 1.378(3) yes
C39 . H391 . 0.954 no
C40 . C41 . 1.383(3) yes
C40 . H401 . 0.956 no
C41 . C42 . 1.376(3) yes
C41 . H411 . 0.958 no
C42 . H421 . 0.943 no
C43 . C44 . 1.392(2) yes
C43 . C48 . 1.401(2) yes
C44 . C45 . 1.387(2) yes
C44 . H441 . 0.957 no
C45 . C46 . 1.384(3) yes
C45 . H451 . 0.963 no
C46 . C47 . 1.396(3) yes
C46 . H461 . 0.948 no
C47 . C48 . 1.380(3) yes
C47 . H471 . 0.947 no
C48 . H481 . 0.917 no
C49 . C50 . 1.391(2) yes
C49 . C54 . 1.396(2) yes
C50 . C51 . 1.395(2) yes
C50 . H501 . 0.979 no
C51 . C52 . 1.377(3) yes
C51 . H511 . 0.973 no
C52 . C53 . 1.380(4) yes
C52 . H521 . 0.976 no
C53 . C54 . 1.390(3) yes
C53 . H531 . 0.939 no
C54 . H541 . 0.944 no
C55 . C56 . 1.395(2) yes
C55 . C60 . 1.392(3) yes
C56 . C57 . 1.392(3) yes
C56 . H561 . 0.965 no
C57 . C58 . 1.364(4) yes
C57 . H571 . 0.955 no
C58 . C59 . 1.368(4) yes
C58 . H581 . 0.944 no
C59 . C60 . 1.390(3) yes
C59 . H591 . 0.935 no
C60 . H601 . 0.955 no
C61 . C62 . 1.390(2) yes
C61 . C66 . 1.398(2) yes
C62 . C63 . 1.389(2) yes
C62 . H621 . 0.955 no
C63 . C64 . 1.380(3) yes
C63 . H631 . 0.968 no
C64 . C65 . 1.381(3) yes
C64 . H641 . 0.965 no
C65 . C66 . 1.386(3) yes
C65 . H651 . 0.947 no
C66 . H661 . 0.955 no
C67 . C68 . 1.402(2) yes
C67 . C72 . 1.390(2) yes
C68 . C69 . 1.396(2) yes
C68 . H681 . 0.958 no
C69 . C70 . 1.390(3) yes
C69 . H691 . 0.939 no
C70 . C71 . 1.382(2) yes
C70 . H701 . 0.967 no
C71 . C72 . 1.394(2) yes
C71 . H711 . 0.952 no
C72 . H721 . 0.961 no
C73 . C74 . 1.3896(19) yes
C73 . C78 . 1.402(2) yes
C74 . C75 . 1.391(2) yes
C74 . H741 . 0.960 no
C75 . C76 . 1.374(3) yes
C75 . H751 . 0.947 no
C76 . C77 . 1.387(3) yes
C76 . H761 . 0.950 no
C77 . C78 . 1.385(2) yes
C77 . H771 . 0.963 no
C78 . H781 . 0.951 no
C79 . C80 . 1.392(2) yes
C79 . C84 . 1.398(2) yes
C80 . C81 . 1.387(2) yes
C80 . H801 . 0.960 no
C81 . C82 . 1.378(3) yes
C81 . H811 . 0.966 no
C82 . C83 . 1.384(3) yes
C82 . H821 . 0.953 no
C83 . C84 . 1.389(2) yes
C83 . H831 . 0.933 no
C84 . H841 . 0.939 no
C85 . C86 . 1.389(2) yes
C85 . C90 . 1.402(2) yes
C86 . C87 . 1.386(3) yes
C86 . H861 . 0.949 no
C87 . C88 . 1.391(3) yes
C87 . H871 . 0.935 no
C88 . C89 . 1.381(3) yes
C88 . H881 . 0.930 no
C89 . C90 . 1.381(3) yes
C89 . H891 . 0.972 no
C90 . H901 . 0.981 no
C91 . C92 . 1.402(2) yes
C91 . C96 . 1.393(2) yes
C92 . C93 . 1.393(2) yes
C92 . H921 . 0.936 no
C93 . C94 . 1.377(3) yes
C93 . H931 . 0.958 no
C94 . C95 . 1.389(3) yes
C94 . H941 . 0.946 no
C95 . C96 . 1.393(2) yes
C95 . H951 . 0.946 no
C96 . H961 . 0.961 no
C97 . C98 . 1.390(2) yes
C97 . C102 . 1.394(2) yes
C98 . C99 . 1.395(3) yes
C98 . H981 . 0.933 no
C99 . C100 . 1.376(3) yes
C99 . H991 . 0.957 no
C100 . C101 . 1.381(3) yes
C100 . H1001 . 0.951 no
C101 . C102 . 1.386(3) yes
C101 . H1011 . 0.960 no
C102 . H1021 . 0.939 no
C103 . C104 . 1.405(2) yes
C103 . C108 . 1.392(2) yes
C104 . C105 . 1.392(2) yes
C104 . H1041 . 0.937 no
C105 . C106 . 1.381(3) yes
C105 . H1051 . 0.946 no
C106 . C107 . 1.383(3) yes
C106 . H1061 . 0.973 no
C107 . C108 . 1.392(2) yes
C107 . H1071 . 0.966 no
C108 . H1081 . 0.938 no
C109 . C110 . 1.401(2) yes
C109 . C114 . 1.393(2) yes
C110 . C111 . 1.380(3) yes
C110 . H1101 . 0.960 no
C111 . C112 . 1.392(3) yes
C111 . H1111 . 0.959 no
C112 . C113 . 1.376(3) yes
C112 . H1121 . 0.947 no
C113 . C114 . 1.384(2) yes
C113 . H1131 . 0.959 no
C114 . H1141 . 0.928 no
C115 . C116 . 1.394(2) yes
C115 . C120 . 1.397(2) yes
C116 . C117 . 1.393(2) yes
C116 . H1161 . 0.967 no
C117 . C118 . 1.388(3) yes
C117 . H1171 . 0.947 no
C118 . C119 . 1.381(3) yes
C118 . H1181 . 0.939 no
C119 . C120 . 1.386(2) yes
C119 . H1191 . 0.954 no
C120 . H1201 . 0.957 no
C121 . C122 . 1.389(3) yes
C121 . C126 . 1.398(2) yes
C122 . C123 . 1.395(3) yes
C122 . H1221 . 0.937 no
C123 . C124 . 1.368(4) yes
C123 . H1231 . 0.974 no
C124 . C125 . 1.371(4) yes
C124 . H1241 . 0.945 no
C125 . C126 . 1.386(3) yes
C125 . H1251 . 0.948 no
C126 . H1261 . 0.977 no
C127 . C128 . 1.393(2) yes
C127 . C132 . 1.390(2) yes
C128 . C129 . 1.386(3) yes
C128 . H1281 . 0.931 no
C129 . C130 . 1.377(3) yes
C129 . H1291 . 0.936 no
C130 . C131 . 1.381(3) yes
C130 . H1301 . 0.943 no
C131 . C132 . 1.384(3) yes
C131 . H1311 . 0.956 no
C132 . H1321 . 0.945 no
C133 . C134 . 1.394(2) yes
C133 . C138 . 1.400(2) yes
C134 . C135 . 1.389(2) yes
C134 . H1341 . 0.922 no
C135 . C136 . 1.381(2) yes
C135 . H1351 . 0.956 no
C136 . C137 . 1.384(3) yes
C136 . H1361 . 0.932 no
C137 . C138 . 1.384(2) yes
C137 . H1371 . 0.978 no
C138 . H1381 . 0.952 no
C139 . C140 . 1.387(2) yes
C139 . C144 . 1.393(2) yes
C140 . C141 . 1.391(3) yes
C140 . H1401 . 0.973 no
C141 . C142 . 1.371(4) yes
C141 . H1411 . 0.954 no
C142 . C143 . 1.367(3) yes
C142 . H1421 . 0.943 no
C143 . C144 . 1.388(2) yes
C143 . H1431 . 0.950 no
C144 . H1441 . 0.968 no
C145 . C146 . 1.389(2) yes
C145 . C150 . 1.401(2) yes
C146 . C147 . 1.391(2) yes
C146 . H1461 . 0.957 no
C147 . C148 . 1.380(3) yes
C147 . H1471 . 0.951 no
C148 . C149 . 1.376(3) yes
C148 . H1481 . 0.956 no
C149 . C150 . 1.387(2) yes
C149 . H1491 . 0.949 no
C150 . H1501 . 0.946 no
C151 . C152 . 1.398(2) yes
C151 . C156 . 1.389(2) yes
C152 . C153 . 1.377(2) yes
C152 . H1521 . 0.960 no
C153 . C154 . 1.377(3) yes
C153 . H1531 . 0.951 no
C154 . C155 . 1.391(3) yes
C154 . H1541 . 0.961 no
C155 . C156 . 1.377(3) yes
C155 . H1551 . 0.957 no
C156 . H1561 . 0.950 no
C157 . C158 . 1.455(5) yes
C157 . H1573 . 0.974 no
C157 . H1572 . 0.952 no
C157 . H1571 . 0.974 no
C159 . C160 . 1.455(5) yes
C159 . H1591 . 0.966 no
C159 . H1592 . 0.976 no
C159 . H1593 . 0.966 no
C161 . C162 . 1.463(6) yes
C161 . H1611 . 0.972 no
C161 . H1612 . 0.978 no
C161 . H1613 . 0.977 no
C163 . C164 . 1.449(5) yes
C163 . H1631 . 0.982 no
C163 . H1632 . 0.952 no
C163 . H1633 . 0.974 no
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C13 . P1 . C19 . 108.80(7) yes
C13 . P1 . C25 . 108.23(7) yes
C19 . P1 . C25 . 109.36(7) yes
C13 . P1 . C31 . 110.28(8) yes
C19 . P1 . C31 . 108.24(7) yes
C25 . P1 . C31 . 111.88(8) yes
C37 . P2 . C43 . 112.36(8) yes
C37 . P2 . C49 . 107.39(8) yes
C43 . P2 . C49 . 109.34(7) yes
C37 . P2 . C55 . 111.07(8) yes
C43 . P2 . C55 . 107.52(7) yes
C49 . P2 . C55 . 109.12(8) yes
C61 . P3 . C67 . 109.20(7) yes
C61 . P3 . C73 . 109.22(7) yes
C67 . P3 . C73 . 110.66(7) yes
C61 . P3 . C79 . 111.01(7) yes
C67 . P3 . C79 . 110.31(7) yes
C73 . P3 . C79 . 106.41(7) yes
C85 . P4 . C91 . 108.63(7) yes
C85 . P4 . C97 . 111.21(7) yes
C91 . P4 . C97 . 107.72(7) yes
C85 . P4 . C103 . 106.51(7) yes
C91 . P4 . C103 . 112.26(7) yes
C97 . P4 . C103 . 110.53(7) yes
C109 . P5 . C115 . 112.37(7) yes
C109 . P5 . C121 . 106.67(7) yes
C115 . P5 . C121 . 108.75(7) yes
C109 . P5 . C127 . 110.32(8) yes
C115 . P5 . C127 . 107.74(7) yes
C121 . P5 . C127 . 111.01(8) yes
C133 . P6 . C139 . 109.37(7) yes
C133 . P6 . C145 . 110.48(7) yes
C139 . P6 . C145 . 110.99(7) yes
C133 . P6 . C151 . 109.98(7) yes
C139 . P6 . C151 . 109.08(7) yes
C145 . P6 . C151 . 106.91(7) yes
C1 . N1 . Mo1 . 175.15(13) yes
C2 . N2 . Mo1 . 173.72(12) yes
C3 . N3 . Mo1 . 179.55(13) yes
C4 . N4 . Mo1 . 174.39(13) yes
C5 . N5 . Mo1 . 178.51(12) yes
C6 . N6 . Mo1 . 172.17(13) yes
C7 . N7 . Mo2 . 172.30(13) yes
C8 . N8 . Mo2 . 172.79(13) yes
C9 . N9 . Mo2 . 174.42(13) yes
C10 . N10 . Mo2 . 172.45(12) yes
C11 . N11 . Mo2 . 173.11(13) yes
C12 . N12 . Mo2 . 176.25(13) yes
S1 . C1 . N1 . 179.42(16) yes
S2 . C2 . N2 . 179.06(15) yes
S3 . C3 . N3 . 179.48(15) yes
S4 . C4 . N4 . 179.21(15) yes
S5 . C5 . N5 . 179.70(15) yes
S6 . C6 . N6 . 179.07(14) yes
S7 . C7 . N7 . 179.66(13) yes
S8 . C8 . N8 . 179.77(16) yes
S9 . C9 . N9 . 178.99(16) yes
S10 . C10 . N10 . 179.50(13) yes
S11 . C11 . N11 . 179.70(15) yes
S12 . C12 . N12 . 179.16(16) yes
P1 . C13 . C14 . 119.47(12) yes
P1 . C13 . C18 . 120.43(14) yes
C14 . C13 . C18 . 119.76(16) yes
C13 . C14 . C15 . 119.74(19) yes
C13 . C14 . H141 . 120.0 no
C15 . C14 . H141 . 120.2 no
C14 . C15 . C16 . 120.4(2) yes
C14 . C15 . H151 . 118.0 no
C16 . C15 . H151 . 121.7 no
C15 . C16 . C17 . 120.37(19) yes
C15 . C16 . H161 . 119.0 no
C17 . C16 . H161 . 120.6 no
C16 . C17 . C18 . 120.0(2) yes
C16 . C17 . H171 . 120.4 no
C18 . C17 . H171 . 119.6 no
C13 . C18 . C17 . 119.7(2) yes
C13 . C18 . H181 . 117.8 no
C17 . C18 . H181 . 122.4 no
P1 . C19 . C20 . 118.85(12) yes
P1 . C19 . C24 . 120.34(13) yes
C20 . C19 . C24 . 120.58(15) yes
C19 . C20 . C21 . 119.73(17) yes
C19 . C20 . H201 . 120.0 no
C21 . C20 . H201 . 120.2 no
C20 . C21 . C22 . 119.18(19) yes
C20 . C21 . H211 . 121.1 no
C22 . C21 . H211 . 119.7 no
C21 . C22 . C23 . 121.33(18) yes
C21 . C22 . H221 . 118.7 no
C23 . C22 . H221 . 119.9 no
C22 . C23 . C24 . 120.19(18) yes
C22 . C23 . H231 . 120.3 no
C24 . C23 . H231 . 119.5 no
C23 . C24 . C19 . 118.98(18) yes
C23 . C24 . H241 . 122.9 no
C19 . C24 . H241 . 118.1 no
P1 . C25 . C26 . 120.30(12) yes
P1 . C25 . C30 . 120.70(12) yes
C26 . C25 . C30 . 118.95(15) yes
C25 . C26 . C27 . 119.89(16) yes
C25 . C26 . H261 . 118.9 no
C27 . C26 . H261 . 121.2 no
C26 . C27 . C28 . 120.42(17) yes
C26 . C27 . H271 . 120.8 no
C28 . C27 . H271 . 118.8 no
C27 . C28 . C29 . 119.92(17) yes
C27 . C28 . H281 . 119.0 no
C29 . C28 . H281 . 121.0 no
C28 . C29 . C30 . 120.44(15) yes
C28 . C29 . H291 . 118.1 no
C30 . C29 . H291 . 121.5 no
C29 . C30 . C25 . 120.23(15) yes
C29 . C30 . H301 . 120.4 no
C25 . C30 . H301 . 119.4 no
P1 . C31 . C32 . 119.32(14) yes
P1 . C31 . C36 . 120.97(14) yes
C32 . C31 . C36 . 119.54(17) yes
C31 . C32 . C33 . 119.41(19) yes
C31 . C32 . H321 . 120.9 no
C33 . C32 . H321 . 119.6 no
C32 . C33 . C34 . 120.3(2) yes
C32 . C33 . H331 . 120.0 no
C34 . C33 . H331 . 119.8 no
C33 . C34 . C35 . 119.33(19) yes
C33 . C34 . H341 . 120.2 no
C35 . C34 . H341 . 120.5 no
C34 . C35 . C36 . 121.4(2) yes
C34 . C35 . H351 . 119.2 no
C36 . C35 . H351 . 119.4 no
C35 . C36 . C31 . 119.88(19) yes
C35 . C36 . H361 . 119.9 no
C31 . C36 . H361 . 120.2 no
P2 . C37 . C38 . 120.70(14) yes
P2 . C37 . C42 . 119.55(13) yes
C38 . C37 . C42 . 119.66(17) yes
C37 . C38 . C39 . 119.32(18) yes
C37 . C38 . H381 . 120.2 no
C39 . C38 . H381 . 120.5 no
C38 . C39 . C40 . 120.50(19) yes
C38 . C39 . H391 . 118.1 no
C40 . C39 . H391 . 121.4 no
C39 . C40 . C41 . 120.18(19) yes
C39 . C40 . H401 . 120.3 no
C41 . C40 . H401 . 119.5 no
C40 . C41 . C42 . 119.82(18) yes
C40 . C41 . H411 . 121.8 no
C42 . C41 . H411 . 118.4 no
C37 . C42 . C41 . 120.38(17) yes
C37 . C42 . H421 . 120.1 no
C41 . C42 . H421 . 119.5 no
P2 . C43 . C44 . 119.31(13) yes
P2 . C43 . C48 . 120.81(13) yes
C44 . C43 . C48 . 119.78(15) yes
C43 . C44 . C45 . 120.19(16) yes
C43 . C44 . H441 . 118.6 no
C45 . C44 . H441 . 121.2 no
C44 . C45 . C46 . 120.16(17) yes
C44 . C45 . H451 . 120.1 no
C46 . C45 . H451 . 119.7 no
C45 . C46 . C47 . 119.61(17) yes
C45 . C46 . H461 . 120.6 no
C47 . C46 . H461 . 119.8 no
C46 . C47 . C48 . 120.76(17) yes
C46 . C47 . H471 . 120.0 no
C48 . C47 . H471 . 119.2 no
C43 . C48 . C47 . 119.45(17) yes
C43 . C48 . H481 . 120.7 no
C47 . C48 . H481 . 119.8 no
P2 . C49 . C50 . 120.00(12) yes
P2 . C49 . C54 . 119.16(13) yes
C50 . C49 . C54 . 120.75(15) yes
C49 . C50 . C51 . 119.17(18) yes
C49 . C50 . H501 . 120.6 no
C51 . C50 . H501 . 120.2 no
C50 . C51 . C52 . 119.8(2) yes
C50 . C51 . H511 . 119.9 no
C52 . C51 . H511 . 120.3 no
C51 . C52 . C53 . 121.18(17) yes
C51 . C52 . H521 . 118.3 no
C53 . C52 . H521 . 120.5 no
C52 . C53 . C54 . 119.83(19) yes
C52 . C53 . H531 . 117.2 no
C54 . C53 . H531 . 122.9 no
C49 . C54 . C53 . 119.23(19) yes
C49 . C54 . H541 . 120.8 no
C53 . C54 . H541 . 120.0 no
P2 . C55 . C56 . 119.39(14) yes
P2 . C55 . C60 . 120.16(12) yes
C56 . C55 . C60 . 120.30(16) yes
C55 . C56 . C57 . 118.88(19) yes
C55 . C56 . H561 . 120.0 no
C57 . C56 . H561 . 121.1 no
C56 . C57 . C58 . 120.71(19) yes
C56 . C57 . H571 . 117.1 no
C58 . C57 . H571 . 122.1 no
C57 . C58 . C59 . 120.45(18) yes
C57 . C58 . H581 . 120.3 no
C59 . C58 . H581 . 119.2 no
C58 . C59 . C60 . 120.7(2) yes
C58 . C59 . H591 . 119.4 no
C60 . C59 . H591 . 119.9 no
C55 . C60 . C59 . 118.96(19) yes
C55 . C60 . H601 . 119.5 no
C59 . C60 . H601 . 121.5 no
P3 . C61 . C62 . 120.56(12) yes
P3 . C61 . C66 . 119.19(12) yes
C62 . C61 . C66 . 120.15(14) yes
C61 . C62 . C63 . 119.80(16) yes
C61 . C62 . H621 . 119.3 no
C63 . C62 . H621 . 120.9 no
C62 . C63 . C64 . 120.15(17) yes
C62 . C63 . H631 . 119.2 no
C64 . C63 . H631 . 120.7 no
C63 . C64 . C65 . 120.01(16) yes
C63 . C64 . H641 . 118.2 no
C65 . C64 . H641 . 121.8 no
C64 . C65 . C66 . 120.85(18) yes
C64 . C65 . H651 . 121.0 no
C66 . C65 . H651 . 118.1 no
C61 . C66 . C65 . 119.04(18) yes
C61 . C66 . H661 . 120.8 no
C65 . C66 . H661 . 120.2 no
P3 . C67 . C68 . 119.82(11) yes
P3 . C67 . C72 . 119.82(11) yes
C68 . C67 . C72 . 120.34(14) yes
C67 . C68 . C69 . 119.32(14) yes
C67 . C68 . H681 . 119.5 no
C69 . C68 . H681 . 121.2 no
C68 . C69 . C70 . 119.97(15) yes
C68 . C69 . H691 . 119.0 no
C70 . C69 . H691 . 121.0 no
C69 . C70 . C71 . 120.48(15) yes
C69 . C70 . H701 . 119.7 no
C71 . C70 . H701 . 119.8 no
C70 . C71 . C72 . 120.20(15) yes
C70 . C71 . H711 . 120.2 no
C72 . C71 . H711 . 119.6 no
C71 . C72 . C67 . 119.66(14) yes
C71 . C72 . H721 . 119.9 no
C67 . C72 . H721 . 120.4 no
P3 . C73 . C74 . 121.25(12) yes
P3 . C73 . C78 . 118.61(10) yes
C74 . C73 . C78 . 120.12(14) yes
C73 . C74 . C75 . 119.35(16) yes
C73 . C74 . H741 . 118.1 no
C75 . C74 . H741 . 122.5 no
C74 . C75 . C76 . 120.37(16) yes
C74 . C75 . H751 . 119.2 no
C76 . C75 . H751 . 120.4 no
C75 . C76 . C77 . 120.73(16) yes
C75 . C76 . H761 . 120.8 no
C77 . C76 . H761 . 118.5 no
C76 . C77 . C78 . 119.69(17) yes
C76 . C77 . H771 . 120.3 no
C78 . C77 . H771 . 120.0 no
C73 . C78 . C77 . 119.73(14) yes
C73 . C78 . H781 . 119.2 no
C77 . C78 . H781 . 121.1 no
P3 . C79 . C80 . 121.31(12) yes
P3 . C79 . C84 . 118.73(11) yes
C80 . C79 . C84 . 119.97(14) yes
C79 . C80 . C81 . 119.51(17) yes
C79 . C80 . H801 . 120.6 no
C81 . C80 . H801 . 119.8 no
C80 . C81 . C82 . 120.61(17) yes
C80 . C81 . H811 . 119.1 no
C82 . C81 . H811 . 120.3 no
C81 . C82 . C83 . 120.18(16) yes
C81 . C82 . H821 . 120.8 no
C83 . C82 . H821 . 119.0 no
C82 . C83 . C84 . 120.12(18) yes
C82 . C83 . H831 . 120.0 no
C84 . C83 . H831 . 119.9 no
C79 . C84 . C83 . 119.63(16) yes
C79 . C84 . H841 . 118.8 no
C83 . C84 . H841 . 121.6 no
P4 . C85 . C86 . 122.33(12) yes
P4 . C85 . C90 . 117.27(13) yes
C86 . C85 . C90 . 120.39(15) yes
C85 . C86 . C87 . 119.27(17) yes
C85 . C86 . H861 . 120.5 no
C87 . C86 . H861 . 120.2 no
C86 . C87 . C88 . 120.24(19) yes
C86 . C87 . H871 . 119.7 no
C88 . C87 . H871 . 120.1 no
C87 . C88 . C89 . 120.37(18) yes
C87 . C88 . H881 . 121.7 no
C89 . C88 . H881 . 118.0 no
C88 . C89 . C90 . 120.09(18) yes
C88 . C89 . H891 . 118.6 no
C90 . C89 . H891 . 121.3 no
C85 . C90 . C89 . 119.63(18) yes
C85 . C90 . H901 . 119.7 no
C89 . C90 . H901 . 120.7 no
P4 . C91 . C92 . 119.10(12) yes
P4 . C91 . C96 . 120.73(12) yes
C92 . C91 . C96 . 120.07(14) yes
C91 . C92 . C93 . 119.40(16) yes
C91 . C92 . H921 . 119.5 no
C93 . C92 . H921 . 121.1 no
C92 . C93 . C94 . 120.16(18) yes
C92 . C93 . H931 . 119.2 no
C94 . C93 . H931 . 120.6 no
C93 . C94 . C95 . 120.88(16) yes
C93 . C94 . H941 . 120.4 no
C95 . C94 . H941 . 118.7 no
C94 . C95 . C96 . 119.59(17) yes
C94 . C95 . H951 . 122.5 no
C96 . C95 . H951 . 117.9 no
C95 . C96 . C91 . 119.87(17) yes
C95 . C96 . H961 . 120.5 no
C91 . C96 . H961 . 119.6 no
P4 . C97 . C98 . 121.75(12) yes
P4 . C97 . C102 . 118.62(12) yes
C98 . C97 . C102 . 119.62(15) yes
C97 . C98 . C99 . 119.91(16) yes
C97 . C98 . H981 . 120.2 no
C99 . C98 . H981 . 119.9 no
C98 . C99 . C100 . 120.01(16) yes
C98 . C99 . H991 . 120.0 no
C100 . C99 . H991 . 120.0 no
C99 . C100 . C101 . 120.27(18) yes
C99 . C100 . H1001 . 119.1 no
C101 . C100 . H1001 . 120.6 no
C100 . C101 . C102 . 120.38(18) yes
C100 . C101 . H1011 . 121.7 no
C102 . C101 . H1011 . 117.9 no
C97 . C102 . C101 . 119.75(16) yes
C97 . C102 . H1021 . 120.1 no
C101 . C102 . H1021 . 120.2 no
P4 . C103 . C104 . 117.54(12) yes
P4 . C103 . C108 . 122.32(11) yes
C104 . C103 . C108 . 120.12(14) yes
C103 . C104 . C105 . 119.50(16) yes
C103 . C104 . H1041 . 120.8 no
C105 . C104 . H1041 . 119.6 no
C104 . C105 . C106 . 120.01(15) yes
C104 . C105 . H1051 . 118.6 no
C106 . C105 . H1051 . 121.3 no
C105 . C106 . C107 . 120.58(16) yes
C105 . C106 . H1061 . 120.5 no
C107 . C106 . H1061 . 118.9 no
C106 . C107 . C108 . 120.37(17) yes
C106 . C107 . H1071 . 122.0 no
C108 . C107 . H1071 . 117.7 no
C103 . C108 . C107 . 119.38(14) yes
C103 . C108 . H1081 . 118.8 no
C107 . C108 . H1081 . 121.9 no
P5 . C109 . C110 . 117.73(13) yes
P5 . C109 . C114 . 122.34(11) yes
C110 . C109 . C114 . 119.93(15) yes
C109 . C110 . C111 . 120.06(16) yes
C109 . C110 . H1101 . 119.8 no
C111 . C110 . H1101 . 120.1 no
C110 . C111 . C112 . 119.76(15) yes
C110 . C111 . H1111 . 119.9 no
C112 . C111 . H1111 . 120.3 no
C111 . C112 . C113 . 120.00(16) yes
C111 . C112 . H1121 . 119.3 no
C113 . C112 . H1121 . 120.7 no
C112 . C113 . C114 . 121.10(17) yes
C112 . C113 . H1131 . 120.9 no
C114 . C113 . H1131 . 118.0 no
C109 . C114 . C113 . 119.10(15) yes
C109 . C114 . H1141 . 120.2 no
C113 . C114 . H1141 . 120.6 no
P5 . C115 . C116 . 119.36(13) yes
P5 . C115 . C120 . 120.51(13) yes
C116 . C115 . C120 . 120.05(15) yes
C115 . C116 . C117 . 119.79(18) yes
C115 . C116 . H1161 . 121.3 no
C117 . C116 . H1161 . 118.8 no
C116 . C117 . C118 . 119.73(19) yes
C116 . C117 . H1171 . 121.7 no
C118 . C117 . H1171 . 118.5 no
C117 . C118 . C119 . 120.46(16) yes
C117 . C118 . H1181 . 119.9 no
C119 . C118 . H1181 . 119.6 no
C118 . C119 . C120 . 120.36(19) yes
C118 . C119 . H1191 . 119.2 no
C120 . C119 . H1191 . 120.4 no
C115 . C120 . C119 . 119.59(18) yes
C115 . C120 . H1201 . 120.1 no
C119 . C120 . H1201 . 120.3 no
P5 . C121 . C122 . 122.09(14) yes
P5 . C121 . C126 . 117.23(14) yes
C122 . C121 . C126 . 120.67(17) yes
C121 . C122 . C123 . 118.7(2) yes
C121 . C122 . H1221 . 120.8 no
C123 . C122 . H1221 . 120.5 no
C122 . C123 . C124 . 120.5(2) yes
C122 . C123 . H1231 . 119.2 no
C124 . C123 . H1231 . 120.4 no
C123 . C124 . C125 . 120.9(2) yes
C123 . C124 . H1241 . 120.0 no
C125 . C124 . H1241 . 119.0 no
C124 . C125 . C126 . 120.2(2) yes
C124 . C125 . H1251 . 119.1 no
C126 . C125 . H1251 . 120.7 no
C121 . C126 . C125 . 119.1(2) yes
C121 . C126 . H1261 . 121.7 no
C125 . C126 . H1261 . 119.2 no
P5 . C127 . C128 . 118.70(13) yes
P5 . C127 . C132 . 121.38(13) yes
C128 . C127 . C132 . 119.90(16) yes
C127 . C128 . C129 . 119.76(18) yes
C127 . C128 . H1281 . 119.3 no
C129 . C128 . H1281 . 121.0 no
C128 . C129 . C130 . 120.26(19) yes
C128 . C129 . H1291 . 119.9 no
C130 . C129 . H1291 . 119.8 no
C129 . C130 . C131 . 119.90(18) yes
C129 . C130 . H1301 . 119.1 no
C131 . C130 . H1301 . 121.0 no
C130 . C131 . C132 . 120.70(17) yes
C130 . C131 . H1311 . 121.1 no
C132 . C131 . H1311 . 118.2 no
C127 . C132 . C131 . 119.45(17) yes
C127 . C132 . H1321 . 120.5 no
C131 . C132 . H1321 . 120.0 no
P6 . C133 . C134 . 119.18(11) yes
P6 . C133 . C138 . 120.81(11) yes
C134 . C133 . C138 . 119.99(14) yes
C133 . C134 . C135 . 119.50(14) yes
C133 . C134 . H1341 . 121.3 no
C135 . C134 . H1341 . 119.1 no
C134 . C135 . C136 . 120.23(15) yes
C134 . C135 . H1351 . 117.2 no
C136 . C135 . H1351 . 122.6 no
C135 . C136 . C137 . 120.49(15) yes
C135 . C136 . H1361 . 119.5 no
C137 . C136 . H1361 . 120.0 no
C136 . C137 . C138 . 120.05(15) yes
C136 . C137 . H1371 . 122.2 no
C138 . C137 . H1371 . 117.8 no
C133 . C138 . C137 . 119.71(14) yes
C133 . C138 . H1381 . 119.5 no
C137 . C138 . H1381 . 120.8 no
P6 . C139 . C140 . 119.58(14) yes
P6 . C139 . C144 . 119.80(12) yes
C140 . C139 . C144 . 120.48(16) yes
C139 . C140 . C141 . 119.3(2) yes
C139 . C140 . H1401 . 119.0 no
C141 . C140 . H1401 . 121.7 no
C140 . C141 . C142 . 120.0(2) yes
C140 . C141 . H1411 . 119.0 no
C142 . C141 . H1411 . 121.0 no
C141 . C142 . C143 . 120.74(18) yes
C141 . C142 . H1421 . 119.5 no
C143 . C142 . H1421 . 119.7 no
C142 . C143 . C144 . 120.6(2) yes
C142 . C143 . H1431 . 118.3 no
C144 . C143 . H1431 . 121.1 no
C139 . C144 . C143 . 118.81(18) yes
C139 . C144 . H1441 . 120.1 no
C143 . C144 . H1441 . 121.1 no
P6 . C145 . C146 . 121.06(12) yes
P6 . C145 . C150 . 118.81(12) yes
C146 . C145 . C150 . 120.13(14) yes
C145 . C146 . C147 . 119.54(17) yes
C145 . C146 . H1461 . 120.2 no
C147 . C146 . H1461 . 120.2 no
C146 . C147 . C148 . 120.33(18) yes
C146 . C147 . H1471 . 119.5 no
C148 . C147 . H1471 . 120.2 no
C147 . C148 . C149 . 120.13(16) yes
C147 . C148 . H1481 . 118.6 no
C149 . C148 . H1481 . 121.3 no
C148 . C149 . C150 . 120.75(18) yes
C148 . C149 . H1491 . 117.6 no
C150 . C149 . H1491 . 121.7 no
C145 . C150 . C149 . 119.13(16) yes
C145 . C150 . H1501 . 121.6 no
C149 . C150 . H1501 . 119.3 no
P6 . C151 . C152 . 119.14(11) yes
P6 . C151 . C156 . 120.94(13) yes
C152 . C151 . C156 . 119.92(15) yes
C151 . C152 . C153 . 119.84(15) yes
C151 . C152 . H1521 . 120.8 no
C153 . C152 . H1521 . 119.4 no
C152 . C153 . C154 . 120.34(18) yes
C152 . C153 . H1531 . 120.2 no
C154 . C153 . H1531 . 119.5 no
C153 . C154 . C155 . 119.83(18) yes
C153 . C154 . H1541 . 121.4 no
C155 . C154 . H1541 . 118.7 no
C154 . C155 . C156 . 120.59(17) yes
C154 . C155 . H1551 . 120.7 no
C156 . C155 . H1551 . 118.7 no
C151 . C156 . C155 . 119.48(18) yes
C151 . C156 . H1561 . 121.1 no
C155 . C156 . H1561 . 119.5 no
C158 . C157 . H1573 . 104.3 no
C158 . C157 . H1572 . 108.2 no
H1573 . C157 . H1572 . 111.3 no
C158 . C157 . H1571 . 107.7 no
H1573 . C157 . H1571 . 112.6 no
H1572 . C157 . H1571 . 112.3 no
C157 . C158 . N13 . 178.8(5) yes
C160 . C159 . H1591 . 103.2 no
C160 . C159 . H1592 . 107.3 no
H1591 . C159 . H1592 . 113.4 no
C160 . C159 . H1593 . 106.6 no
H1591 . C159 . H1593 . 111.4 no
H1592 . C159 . H1593 . 114.0 no
C159 . C160 . N14 . 176.6(4) yes
C162 . C161 . H1611 . 102.1 no
C162 . C161 . H1612 . 109.4 no
H1611 . C161 . H1612 . 111.9 no
C162 . C161 . H1613 . 106.6 no
H1611 . C161 . H1613 . 111.1 no
H1612 . C161 . H1613 . 114.8 no
C161 . C162 . N15 . 174.8(5) yes
C164 . C163 . H1631 . 106.8 no
C164 . C163 . H1632 . 106.6 no
H1631 . C163 . H1632 . 111.5 no
C164 . C163 . H1633 . 108.0 no
H1631 . C163 . H1633 . 112.6 no
H1632 . C163 . H1633 . 111.1 no
C163 . C164 . N16 . 179.1(4) yes
N1 . Mo1 . N4 . 179.21(7) yes
N1 . Mo1 . N5 . 90.47(5) yes
N4 . Mo1 . N5 . 89.63(5) yes
N1 . Mo1 . N2 . 88.95(5) yes
N4 . Mo1 . N2 . 90.96(5) yes
N5 . Mo1 . N2 . 179.10(6) yes
N1 . Mo1 . N3 . 90.72(5) yes
N4 . Mo1 . N3 . 88.50(5) yes
N5 . Mo1 . N3 . 90.25(5) yes
N2 . Mo1 . N3 . 90.45(5) yes
N1 . Mo1 . N6 . 89.10(5) yes
N4 . Mo1 . N6 . 91.68(5) yes
N5 . Mo1 . N6 . 90.95(6) yes
N2 . Mo1 . N6 . 88.34(6) yes
N3 . Mo1 . N6 . 178.78(7) yes
N10 . Mo2 . N7 . 179.81(6) yes
N10 . Mo2 . N11 . 88.17(5) yes
N7 . Mo2 . N11 . 91.67(5) yes
N10 . Mo2 . N8 . 91.71(5) yes
N7 . Mo2 . N8 . 88.45(6) yes
N11 . Mo2 . N8 . 179.82(6) yes
N10 . Mo2 . N9 . 90.08(6) yes
N7 . Mo2 . N9 . 89.82(6) yes
N11 . Mo2 . N9 . 91.29(5) yes
N8 . Mo2 . N9 . 88.84(5) yes
N10 . Mo2 . N12 . 89.92(6) yes
N7 . Mo2 . N12 . 90.18(6) yes
N11 . Mo2 . N12 . 89.08(5) yes
N8 . Mo2 . N12 . 90.79(5) yes
N9 . Mo2 . N12 . 179.63(6) yes
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_site_symmetry_D
_geom_hbond_atom_site_label_H
_geom_hbond_site_symmetry_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
C30 . H301 . C18 . 132 0.96 2.55 3.263(3) yes
C80 . H801 . C68 . 134 0.96 2.60 3.333(3) yes
C84 . H841 . N14 . 152 0.94 2.50 3.354(3) yes
C122 . H1221 . N16 1_454 134 0.94 2.59 3.315(3) yes
C150 . H1501 . N15 . 164 0.95 2.49 3.404(3) yes

# Attachment '- Cmpd_3_ccdc781597.cif'

data_3
_database_code_depnum_ccdc_archive 'CCDC 781597'
#TrackingRef '- Cmpd_3_ccdc781597.cif'

_exptl_special_details           
;
The crystal was
placed in the cold stream of an Oxford
Cryosystems open-flow nitrogen cryostat (Cosier &
Glazer, 1986) with a nominal stability of 0.1K.

Cosier, J. & Glazer, A.M., 1986. J. Appl. Cryst. 105 107.
;
_refine_special_details          
;
?
;
# End of 'script/refcif.dat'
#end of refcif
_cell_length_a                   10.3765(7)
_cell_length_b                   23.1054(15)
_cell_length_c                   11.1193(8)
_cell_angle_alpha                90
_cell_angle_beta                 109.150(2)
_cell_angle_gamma                90
_cell_volume                     2518.4(3)

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P 1 21 1 '
_symmetry_space_group_name_Hall  'P 2yb'
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y+1/2,-z

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
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'
Cl 0.1484 0.1585 11.4604 0.0104 7.1964 1.1662 6.2556 18.5194 1.6455 47.7784
-9.5574 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
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'
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'
Cr 0.3209 0.6236 10.6406 6.1038 7.3537 0.3920 3.3240 20.2626 1.4922 98.7399
1.1832 'International Tables Vol C 4.2.6.8 and 6.1.1.4'

_cell_formula_units_Z            2

# Given Formula = C39 H47 Cr1 N16 Ni2 S7
# Dc = 1.50 Fooo = 1170.00 Mu = 12.89 M = 1133.79
# Found Formula = C39 H47 Cr1 N16 Ni2 S7
# Dc = 1.50 FOOO = 1170.00 Mu = 12.89 M = 1133.79

_chemical_formula_sum            'C39 H47 Cr1 N16 Ni2 S7'
_chemical_formula_moiety         'C37 H44 Cr N15 Ni2 S7, C2 H3 N'
_chemical_compound_source        ?
_chemical_formula_weight         1133.79

_cell_measurement_reflns_used    9899
_cell_measurement_theta_min      3
_cell_measurement_theta_max      35
_cell_measurement_temperature    180

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_size_min          0.150
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_max          0.200

_exptl_crystal_density_diffrn    1.495
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000):
_exptl_crystal_F_000             1170
_exptl_absorpt_coefficient_mu    1.289

_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Blessing, acta cryst. (1995), a51, 33-38'
_exptl_absorpt_correction_T_min  0.77
_exptl_absorpt_correction_T_max  0.85
_diffrn_measurement_device-type  'Bruker Kappa Apex2'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_method       '\f & \w scans'

# If a reference occurs more than once, delete the author
# and date from subsequent references.
_computing_data_collection       'Apex2 (Bruker AXS, 2006)'
_computing_cell_refinement       'Apex2 (Bruker AXS, 2006)'
_computing_data_reduction        'Apex2 (Bruker AXS, 2006)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        ?

_diffrn_ambient_temperature      180
_diffrn_reflns_number            38661
_reflns_number_total             18721
_diffrn_reflns_av_R_equivalents  0.039
# Number of reflections without Friedels Law is 18721
# Number of reflections with Friedels Law is 10639
# Theoretical number of reflections is about 11339

_diffrn_reflns_theta_min         1.763
_diffrn_reflns_theta_max         35.312
_diffrn_measured_fraction_theta_max 0.919

_diffrn_reflns_theta_full        31.074
_diffrn_measured_fraction_theta_full 0.995

_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       16
_reflns_limit_h_min              -16
_reflns_limit_h_max              15
_reflns_limit_k_min              -37
_reflns_limit_k_max              33
_reflns_limit_l_min              0
_reflns_limit_l_max              18

_atom_sites_solution_primary     direct #heavy,direct,difmap,geom
# _atom_sites_solution_secondary difmap
_atom_sites_solution_hydrogens   geom

_refine_diff_density_min         -0.79
_refine_diff_density_max         2.24

# The current dictionary definitions do not cover the
# situation where the reflections used for refinement were
# selected by a user-defined sigma threshold

# The values actually used during refinement
_oxford_reflns_threshold_expression_ref I>3.0\s(I)
_refine_ls_number_reflns         14765
_refine_ls_number_restraints     1
_refine_ls_number_parameters     587
_oxford_refine_ls_R_factor_ref   0.0525
_refine_ls_wR_factor_ref         0.0612
_refine_ls_goodness_of_fit_ref   1.0658
_refine_ls_shift/su_max          0.0016540
_refine_ls_shift/su_mean         2.5647562

# The values computed from all data
_oxford_reflns_number_all        18690
_refine_ls_R_factor_all          0.0638
_refine_ls_wR_factor_all         0.0676

# The values computed with a 2 sigma cutoff - a la SHELX
_reflns_threshold_expression     I>2.0\s(I)
_reflns_number_gt                15902
_refine_ls_R_factor_gt           0.0553
_refine_ls_wR_factor_gt          0.0629

_refine_ls_abs_structure_Flack   0.239(11)
_refine_ls_abs_structure_details 'Flack (1983), 7141 Friedel-pairs'
# choose from: rm (reference molecule of known chirality),
# ad (anomolous dispersion - Flack), rmad (rm and ad),
# syn (from synthesis), unk (unknown) or . (not applicable).
_chemical_absolute_configuration ad

_refine_ls_structure_factor_coef F
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr # none, undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982)
[weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)]
where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax
Method = Robust Weighting (Prince, 1982)
W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^
A~i~ are:
1.30 0.592 0.810
;
# Insert your own references if required - in alphabetical order
_publ_section_references         
;
Altomare, A., Cascarano, G., Giacovazzo, C., Guagliardi, A., Burla, M.C.,
Polidori, G. & Camalli, M. (1994). J. Appl. Cryst. 27, 435.

Betteridge, P.W., Carruthers, J.R., Cooper, R.I.,
Prout, K. & Watkin, D.J. (2003). J. Appl. Cryst. 36, 1487.

Bruker Analytical X-ray Systems, Inc., 2006. <i>Apex2</i>,
Version 2 User Manual, M86-E01078, Madison, WI.

Flack, H. D. (1983). Acta Cryst. A39, 876-881.

Otwinowski, Z. & Minor, W. (1997). Methods in Enzymology, Vol. 276,
edited by C. W. Carter Jr & R. M. Sweet, pp. 307--326.
New York: Academic Press.

Prince, E.
Mathematical Techniques in Crystallography
and Materials Science
Springer-Verlag, New York, 1982.

Watkin D.J. (1994).
Acta Cryst, A50, 411-437.

Watkin, D.J., Prout, C.K. & Pearce, L.J. (1996). CAMERON, Chemical
Crystallography Laboratory, Oxford, UK.
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atomsattached to an atom.

# ..._refinement_flags_...
# . no refinement constraints S special position constraint on site
# G rigid group refinement of site R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond) P partial occupancy constraint

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_oxford_atom_site_special_shape
_atom_site_attached_hydrogens
Cr1 Cr 0.60874(5) 0.96840(3) 0.03282(5) 0.0177 1.0000 Uani . . . . . . .
Ni1 Ni 0.06377(4) 1.08839(3) -0.29410(4) 0.0220 1.0000 Uani . . . . . . .
Ni2 Ni 1.13727(4) 0.84553(3) 0.35427(4) 0.0239 1.0000 Uani . . . . . . .
C1 C 0.3248(3) 0.98764(13) -0.1806(3) 0.0219 1.0000 Uani . . . . . . .
C2 C 0.8903(3) 0.94677(14) 0.2472(3) 0.0227 1.0000 Uani . . . . . . .
C3 C 0.7284(3) 1.09467(14) 0.0577(3) 0.0220 1.0000 Uani . . . . . . .
C4 C 0.4753(3) 1.00798(15) 0.2344(4) 0.0268 1.0000 Uani . . . . . . .
C5 C 0.7407(3) 0.92699(15) -0.1700(4) 0.0274 1.0000 Uani . . . . . . .
C6 C 0.4903(3) 0.84260(17) 0.0130(3) 0.0271 1.0000 Uani . . . . . . .
C7 C 0.3336(3) 1.12907(15) -0.1961(3) 0.0245 1.0000 Uani . . . . . . .
C8 C 0.2897(3) 1.12078(15) -0.0814(3) 0.0236 1.0000 Uani . . . . . . .
C9 C 0.1085(4) 1.0888(2) -0.0059(4) 0.0324 1.0000 Uani . . . . . . .
C10 C -0.0096(4) 1.04662(18) -0.0499(4) 0.0319 1.0000 Uani . . . . . . .
C11 C -0.1299(4) 1.06389(17) -0.1659(4) 0.0297 1.0000 Uani . . . . . . .
C12 C -0.2237(3) 1.05532(18) -0.4003(4) 0.0324 1.0000 Uani . . . . . . .
C13 C -0.1925(4) 1.0359(2) -0.5197(4) 0.0351 1.0000 Uani . . . . . . .
C14 C -0.1139(4) 1.07737(17) -0.5764(4) 0.0307 1.0000 Uani . . . . . . .
C15 C 0.1206(4) 1.10771(16) -0.5247(3) 0.0272 1.0000 Uani . . . . . . .
C16 C 0.2492(3) 1.12146(15) -0.4184(3) 0.0253 1.0000 Uani . . . . . . .
C17 C 0.3756(4) 1.13568(18) -0.4286(4) 0.0320 1.0000 Uani . . . . . . .
C18 C 0.4827(4) 1.14772(19) -0.3148(5) 0.0354 1.0000 Uani . . . . . . .
C19 C 0.4636(3) 1.14571(15) -0.1999(4) 0.0288 1.0000 Uani . . . . . . .
C20 C 0.3872(4) 1.13680(18) 0.0462(4) 0.0324 1.0000 Uani . . . . . . .
C21 C 0.1123(5) 1.1171(2) -0.6594(4) 0.0412 1.0000 Uani . . . . . . .
C22 C -0.1188(3) 1.20219(14) -0.3254(3) 0.0253 1.0000 Uani . . . . . . .
C23 C 0.8713(4) 0.80161(15) 0.2657(4) 0.0301 1.0000 Uani . . . . . . .
C24 C 0.9098(4) 0.80979(16) 0.1468(4) 0.0307 1.0000 Uani . . . . . . .
C25 C 1.0880(5) 0.8434(2) 0.0678(4) 0.0405 1.0000 Uani . . . . . . .
C26 C 1.2080(5) 0.8860(2) 0.1086(5) 0.0416 1.0000 Uani . . . . . . .
C27 C 1.3295(4) 0.8697(2) 0.2227(4) 0.0369 1.0000 Uani . . . . . . .
C28 C 1.4274(4) 0.8758(2) 0.4574(4) 0.0370 1.0000 Uani . . . . . . .
C29 C 1.4026(4) 0.8958(2) 0.5805(4) 0.0378 1.0000 Uani . . . . . . .
C30 C 1.3228(4) 0.85480(17) 0.6366(5) 0.0369 1.0000 Uani . . . . . . .
C31 C 1.0915(4) 0.82286(17) 0.5905(4) 0.0313 1.0000 Uani . . . . . . .
C32 C 0.9593(3) 0.80786(16) 0.4835(4) 0.0273 1.0000 Uani . . . . . . .
C33 C 0.8371(4) 0.7910(2) 0.4998(5) 0.0382 1.0000 Uani . . . . . . .
C34 C 0.7289(4) 0.7794(2) 0.3883(5) 0.0418 1.0000 Uani . . . . . . .
C35 C 0.7432(4) 0.78342(17) 0.2697(4) 0.0338 1.0000 Uani . . . . . . .
C36 C 0.8200(5) 0.7897(2) 0.0214(4) 0.0425 1.0000 Uani . . . . . . .
C37 C 1.1003(6) 0.8117(2) 0.7246(4) 0.0471 1.0000 Uani . . . . . . .
C38 C 0.4094(6) 0.6905(3) -0.3192(5) 0.0525 1.0000 Uani . . . . . . .
C39 C 0.5349(6) 0.7166(2) -0.3231(5) 0.0460 1.0000 Uani . . . . . . .
N1 N 0.4328(3) 0.98843(13) -0.1054(3) 0.0248 1.0000 Uani . . . . . . .
N2 N 0.7844(3) 0.94792(13) 0.1706(3) 0.0262 1.0000 Uani . . . . . . .
N3 N 0.6800(3) 1.04952(13) 0.0390(3) 0.0254 1.0000 Uani . . . . . . .
N4 N 0.5243(3) 0.99221(14) 0.1635(3) 0.0272 1.0000 Uani . . . . . . .
N5 N 0.6934(3) 0.94496(14) -0.0975(3) 0.0277 1.0000 Uani . . . . . . .
N6 N 0.5390(3) 0.88814(12) 0.0299(3) 0.0254 1.0000 Uani . . . . . . .
N7 N 0.2342(3) 1.11863(12) -0.3045(3) 0.0221 1.0000 Uani . . . . . . .
N8 N 0.1698(3) 1.09999(13) -0.1057(3) 0.0246 1.0000 Uani . . . . . . .
N9 N -0.1039(3) 1.04788(14) -0.2850(3) 0.0284 1.0000 Uani . . . . . . .
N10 N 0.0229(3) 1.08972(14) -0.4885(3) 0.0258 1.0000 Uani . . . . . . .
N11 N -0.0304(4) 1.16899(15) -0.3044(3) 0.0336 1.0000 Uani . . . . . . .
N12 N 0.9711(3) 0.81335(14) 0.3697(3) 0.0286 1.0000 Uani . . . . . . .
N13 N 1.0303(3) 0.83330(14) 0.1694(3) 0.0287 1.0000 Uani . . . . . . .
N14 N 1.3069(3) 0.88420(14) 0.3444(3) 0.0301 1.0000 Uani . . . . . . .
N15 N 1.1858(3) 0.84166(14) 0.5530(3) 0.0293 1.0000 Uani . . . . . . .
N16 N 0.6343(7) 0.7363(3) -0.3268(7) 0.0750 1.0000 Uani . . . . . . .
S1 S 0.17299(9) 0.98465(5) -0.28842(10) 0.0323 1.0000 Uani . . . . . . .
S2 S 1.04002(9) 0.94666(5) 0.35952(11) 0.0341 1.0000 Uani . . . . . . .
S3 S 0.79303(10) 1.15931(5) 0.07901(11) 0.0343 1.0000 Uani . . . . . . .
S4 S 0.40608(13) 1.03135(6) 0.33835(13) 0.0437 1.0000 Uani . . . . . . .
S5 S 0.80777(13) 0.90342(6) -0.27301(13) 0.0437 1.0000 Uani . . . . . . .
S6 S 0.42056(10) 0.77850(5) -0.00810(11) 0.0363 1.0000 Uani . . . . . . .
S7 S -0.24786(9) 1.24729(4) -0.35694(11) 0.0325 1.0000 Uani . . . . . . .
H91 H 0.0770 1.1255 0.0190 0.0417 1.0000 Uiso R . . . . . .
H92 H 0.1779 1.0726 0.0672 0.0406 1.0000 Uiso R . . . . . .
H101 H -0.0448 1.0390 0.0213 0.0413 1.0000 Uiso R . . . . . .
H102 H 0.0280 1.0093 -0.0691 0.0409 1.0000 Uiso R . . . . . .
H111 H -0.1418 1.1067 -0.1634 0.0376 1.0000 Uiso R . . . . . .
H112 H -0.2131 1.0444 -0.1673 0.0371 1.0000 Uiso R . . . . . .
H121 H -0.2569 1.0955 -0.4080 0.0396 1.0000 Uiso R . . . . . .
H122 H -0.2945 1.0308 -0.3903 0.0393 1.0000 Uiso R . . . . . .
H131 H -0.2785 1.0287 -0.5864 0.0460 1.0000 Uiso R . . . . . .
H132 H -0.1384 1.0001 -0.4996 0.0465 1.0000 Uiso R . . . . . .
H141 H -0.1650 1.1138 -0.5994 0.0396 1.0000 Uiso R . . . . . .
H142 H -0.1095 1.0599 -0.6543 0.0391 1.0000 Uiso R . . . . . .
H171 H 0.3872 1.1372 -0.5086 0.0392 1.0000 Uiso R . . . . . .
H181 H 0.5700 1.1562 -0.3175 0.0426 1.0000 Uiso R . . . . . .
H191 H 0.5339 1.1544 -0.1250 0.0353 1.0000 Uiso R . . . . . .
H201 H 0.3384 1.1398 0.1065 0.0505 1.0000 Uiso R . . . . . .
H202 H 0.4316 1.1722 0.0403 0.0502 1.0000 Uiso R . . . . . .
H203 H 0.4546 1.1065 0.0745 0.0509 1.0000 Uiso R . . . . . .
H213 H 0.0210 1.1166 -0.7120 0.0656 1.0000 Uiso R . . . . . .
H212 H 0.1541 1.1540 -0.6605 0.0653 1.0000 Uiso R . . . . . .
H211 H 0.1640 1.0878 -0.6838 0.0656 1.0000 Uiso R . . . . . .
H251 H 1.0189 0.8598 -0.0054 0.0517 1.0000 Uiso R . . . . . .
H252 H 1.1188 0.8063 0.0438 0.0525 1.0000 Uiso R . . . . . .
H261 H 1.1707 0.9233 0.1276 0.0539 1.0000 Uiso R . . . . . .
H262 H 1.2432 0.8915 0.0364 0.0539 1.0000 Uiso R . . . . . .
H271 H 1.4096 0.8897 0.2226 0.0460 1.0000 Uiso R . . . . . .
H272 H 1.3459 0.8275 0.2216 0.0464 1.0000 Uiso R . . . . . .
H281 H 1.5042 0.8950 0.4469 0.0460 1.0000 Uiso R . . . . . .
H282 H 1.4462 0.8340 0.4666 0.0460 1.0000 Uiso R . . . . . .
H291 H 1.4919 0.9019 0.6472 0.0483 1.0000 Uiso R . . . . . .
H292 H 1.3502 0.9326 0.5600 0.0484 1.0000 Uiso R . . . . . .
H301 H 1.3200 0.8717 0.7152 0.0442 1.0000 Uiso R . . . . . .
H302 H 1.3778 0.8199 0.6574 0.0440 1.0000 Uiso R . . . . . .
H331 H 0.8292 0.7865 0.5806 0.0493 1.0000 Uiso R . . . . . .
H341 H 0.6430 0.7691 0.3927 0.0547 1.0000 Uiso R . . . . . .
H351 H 0.6715 0.7743 0.1960 0.0406 1.0000 Uiso R . . . . . .
H363 H 0.8514 0.8059 -0.0447 0.0695 1.0000 Uiso R . . . . . .
H362 H 0.7270 0.8003 0.0077 0.0694 1.0000 Uiso R . . . . . .
H361 H 0.8272 0.7479 0.0183 0.0696 1.0000 Uiso R . . . . . .
H373 H 1.1821 0.7911 0.7662 0.0763 1.0000 Uiso R . . . . . .
H372 H 1.1004 0.8483 0.7653 0.0764 1.0000 Uiso R . . . . . .
H371 H 1.0208 0.7889 0.7223 0.0752 1.0000 Uiso R . . . . . .
H381 H 0.3873 0.7057 -0.2484 0.0812 1.0000 Uiso R . . . . . .
H382 H 0.3369 0.6991 -0.3958 0.0810 1.0000 Uiso R . . . . . .
H383 H 0.4227 0.6487 -0.3103 0.0811 1.0000 Uiso R . . . . . .
H14 H 1.2903 0.9216 0.3414 0.0387 1.0000 Uiso R . . . . . .
H9 H -0.0849 1.0107 -0.2791 0.0371 1.0000 Uiso R . . . . . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Cr1 0.01467(16) 0.01628(16) 0.02085(18) 0.00084(14) 0.00412(13) 0.00074(13)
Ni1 0.01693(16) 0.02465(19) 0.02444(19) -0.00007(15) 0.00697(14) -0.00064(13)
Ni2 0.01605(16) 0.02416(19) 0.0311(2) 0.00656(16) 0.00708(14) 0.00107(13)
C1 0.0215(12) 0.0184(12) 0.0230(13) -0.0032(10) 0.0035(10) 0.0013(9)
C2 0.0205(12) 0.0181(12) 0.0288(15) 0.0011(11) 0.0071(11) 0.0040(9)
C3 0.0203(11) 0.0213(13) 0.0226(13) 0.0035(11) 0.0047(10) 0.0033(10)
C4 0.0221(13) 0.0266(15) 0.0311(17) 0.0010(12) 0.0080(12) 0.0000(11)
C5 0.0224(14) 0.0248(14) 0.0327(18) -0.0049(12) 0.0059(12) -0.0003(11)
C6 0.0209(12) 0.0265(14) 0.0290(16) -0.0015(13) 0.0015(11) 0.0005(11)
C7 0.0187(13) 0.0243(14) 0.0262(15) -0.0028(11) 0.0017(11) 0.0009(10)
C8 0.0238(14) 0.0243(14) 0.0211(14) -0.0029(11) 0.0052(11) 0.0022(10)
C9 0.0309(15) 0.045(2) 0.0236(15) 0.0012(15) 0.0122(12) -0.0007(15)
C10 0.0317(17) 0.0380(19) 0.0302(18) 0.0042(14) 0.0158(14) -0.0005(13)
C11 0.0258(15) 0.0320(17) 0.0344(18) -0.0015(14) 0.0142(13) 0.0001(12)
C12 0.0165(13) 0.0414(19) 0.0365(19) -0.0073(15) 0.0049(12) -0.0049(12)
C13 0.0235(15) 0.042(2) 0.0341(19) -0.0072(16) 0.0022(14) -0.0012(13)
C14 0.0231(14) 0.0385(19) 0.0255(15) -0.0054(13) 0.0013(12) 0.0044(12)
C15 0.0289(15) 0.0281(15) 0.0233(15) 0.0026(12) 0.0068(12) 0.0041(11)
C16 0.0235(14) 0.0260(14) 0.0274(16) 0.0025(12) 0.0098(12) 0.0007(10)
C17 0.0262(15) 0.041(2) 0.0329(18) 0.0049(15) 0.0150(14) 0.0015(13)
C18 0.0239(15) 0.0367(19) 0.048(2) 0.0053(16) 0.0155(15) -0.0029(13)
C19 0.0212(14) 0.0220(14) 0.0392(19) -0.0020(12) 0.0046(13) -0.0023(10)
C20 0.0298(17) 0.0356(18) 0.0259(16) -0.0051(13) 0.0011(13) 0.0007(13)
C21 0.036(2) 0.057(3) 0.0287(19) 0.0090(17) 0.0076(16) 0.0060(18)
C22 0.0288(14) 0.0262(14) 0.0229(13) -0.0017(11) 0.0111(11) -0.0039(11)
C23 0.0227(14) 0.0214(14) 0.041(2) -0.0017(13) 0.0040(13) 0.0012(11)
C24 0.0320(17) 0.0251(16) 0.0340(18) -0.0015(13) 0.0092(14) 0.0004(12)
C25 0.044(2) 0.053(2) 0.0273(17) -0.0068(18) 0.0160(16) -0.015(2)
C26 0.045(2) 0.042(2) 0.042(2) 0.0061(18) 0.0194(19) -0.0044(17)
C27 0.0353(19) 0.040(2) 0.041(2) -0.0004(16) 0.0205(17) -0.0096(15)
C28 0.0191(14) 0.047(2) 0.044(2) -0.0147(18) 0.0097(14) -0.0086(13)
C29 0.0275(17) 0.040(2) 0.039(2) -0.0096(17) 0.0012(15) -0.0082(15)
C30 0.0251(15) 0.0300(18) 0.051(2) -0.0023(16) 0.0055(15) 0.0034(12)
C31 0.0321(17) 0.0314(16) 0.0288(17) -0.0019(13) 0.0077(14) 0.0053(13)
C32 0.0222(13) 0.0284(15) 0.0319(17) 0.0093(12) 0.0098(12) 0.0019(11)
C33 0.0330(18) 0.040(2) 0.045(2) 0.0057(17) 0.0179(17) -0.0027(15)
C34 0.0270(17) 0.039(2) 0.062(3) 0.0069(19) 0.0177(18) -0.0045(14)
C35 0.0185(14) 0.0299(17) 0.043(2) -0.0011(15) -0.0029(13) -0.0009(11)
C36 0.037(2) 0.052(3) 0.0295(19) -0.0097(17) -0.0022(16) -0.0095(17)
C37 0.057(3) 0.058(3) 0.0261(19) 0.0107(18) 0.0120(18) 0.013(2)
C38 0.051(3) 0.058(3) 0.044(3) 0.014(2) 0.010(2) -0.002(2)
C39 0.064(3) 0.036(2) 0.045(2) 0.0000(17) 0.027(2) 0.0023(19)
N1 0.0226(12) 0.0224(12) 0.0264(13) -0.0006(10) 0.0039(10) 0.0042(9)
N2 0.0220(12) 0.0233(12) 0.0283(14) 0.0018(10) 0.0014(10) 0.0033(9)
N3 0.0217(11) 0.0228(12) 0.0307(14) 0.0040(10) 0.0073(10) 0.0038(9)
N4 0.0226(12) 0.0283(13) 0.0284(14) 0.0038(11) 0.0053(10) -0.0025(10)
N5 0.0259(13) 0.0263(13) 0.0310(15) -0.0001(11) 0.0092(11) -0.0007(10)
N6 0.0234(12) 0.0207(12) 0.0304(14) -0.0019(10) 0.0064(10) -0.0009(9)
N7 0.0206(11) 0.0246(12) 0.0204(12) -0.0014(9) 0.0060(9) 0.0001(8)
N8 0.0260(12) 0.0286(14) 0.0185(11) -0.0035(10) 0.0063(10) -0.0006(10)
N9 0.0197(12) 0.0307(14) 0.0352(16) -0.0048(12) 0.0097(11) -0.0020(10)
N10 0.0218(11) 0.0298(13) 0.0231(12) -0.0048(11) 0.0035(9) 0.0015(10)
N11 0.0339(16) 0.0305(15) 0.0354(17) 0.0041(12) 0.0102(13) -0.0019(12)
N12 0.0239(13) 0.0279(14) 0.0333(16) -0.0016(11) 0.0083(11) -0.0012(10)
N13 0.0278(13) 0.0297(15) 0.0269(14) 0.0023(11) 0.0068(11) -0.0006(10)
N14 0.0251(13) 0.0269(14) 0.0376(17) 0.0013(12) 0.0091(12) -0.0012(10)
N15 0.0241(12) 0.0284(13) 0.0311(14) -0.0038(12) 0.0029(10) 0.0057(11)
N16 0.087(4) 0.064(3) 0.095(4) -0.004(3) 0.059(4) -0.005(3)
S1 0.0218(3) 0.0276(4) 0.0372(5) -0.0065(3) -0.0044(3) 0.0035(3)
S2 0.0232(4) 0.0261(4) 0.0411(5) -0.0032(4) -0.0056(3) 0.0039(3)
S3 0.0306(4) 0.0213(4) 0.0426(5) -0.0016(3) 0.0005(4) -0.0035(3)
S4 0.0463(6) 0.0509(6) 0.0434(6) -0.0072(5) 0.0278(5) 0.0030(5)
S5 0.0502(6) 0.0424(6) 0.0492(6) -0.0128(5) 0.0308(5) -0.0002(5)
S6 0.0306(4) 0.0212(4) 0.0459(6) 0.0040(3) -0.0028(4) -0.0070(3)
S7 0.0221(3) 0.0238(4) 0.0512(6) -0.0047(4) 0.0115(3) -0.0026(3)

_refine_ls_extinction_method     None
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cr1 . N1 . 2.017(3) yes
Cr1 . N2 . 2.015(3) yes
Cr1 . N3 . 2.008(3) yes
Cr1 . N4 . 2.005(3) yes
Cr1 . N5 . 2.000(3) yes
Cr1 . N6 . 1.987(3) yes
Ni1 . N7 . 1.939(3) yes
Ni1 . N8 . 2.039(3) yes
Ni1 . N9 . 2.008(3) yes
Ni1 . N10 . 2.062(3) yes
Ni1 . N11 . 2.088(4) yes
Ni1 . S1 . 2.6432(10) yes
Ni2 . S7 2_645 2.5394(10) yes
Ni2 . N12 . 1.936(3) yes
Ni2 . N13 . 2.010(3) yes
Ni2 . N14 . 2.009(3) yes
Ni2 . N15 . 2.101(3) yes
Ni2 . S2 . 2.5534(10) yes
C1 . N1 . 1.158(4) yes
C1 . S1 . 1.638(3) yes
C2 . N2 . 1.149(4) yes
C2 . S2 . 1.643(3) yes
C3 . N3 . 1.147(4) yes
C3 . S3 . 1.622(3) yes
C4 . N4 . 1.129(5) yes
C4 . S4 . 1.640(4) yes
C5 . N5 . 1.150(5) yes
C5 . S5 . 1.617(4) yes
C6 . N6 . 1.156(5) yes
C6 . S6 . 1.631(4) yes
C7 . C8 . 1.501(5) yes
C7 . C19 . 1.416(5) yes
C7 . N7 . 1.327(4) yes
C8 . C20 . 1.495(5) yes
C8 . N8 . 1.277(4) yes
C9 . C10 . 1.516(6) yes
C9 . N8 . 1.472(4) yes
C9 . H91 . 0.981 no
C9 . H92 . 0.967 no
C10 . C11 . 1.525(6) yes
C10 . H101 . 0.990 no
C10 . H102 . 0.998 no
C11 . N9 . 1.482(5) yes
C11 . H111 . 0.997 no
C11 . H112 . 0.969 no
C12 . C13 . 1.534(6) yes
C12 . N9 . 1.474(5) yes
C12 . H121 . 0.984 no
C12 . H122 . 0.963 no
C13 . C14 . 1.522(6) yes
C13 . H131 . 0.970 no
C13 . H132 . 0.983 no
C14 . N10 . 1.464(4) yes
C14 . H141 . 0.983 no
C14 . H142 . 0.970 no
C15 . C16 . 1.498(5) yes
C15 . C21 . 1.487(6) yes
C15 . N10 . 1.277(5) yes
C16 . C17 . 1.392(5) yes
C16 . N7 . 1.328(5) yes
C17 . C18 . 1.411(6) yes
C17 . H171 . 0.937 no
C18 . C19 . 1.356(6) yes
C18 . H181 . 0.937 no
C19 . H191 . 0.932 no
C20 . H201 . 0.966 no
C20 . H202 . 0.951 no
C20 . H203 . 0.966 no
C21 . H213 . 0.936 no
C21 . H212 . 0.960 no
C21 . H211 . 0.957 no
C22 . N11 . 1.160(5) yes
C22 . S7 . 1.641(4) yes
C23 . C24 . 1.513(6) yes
C23 . C35 . 1.409(5) yes
C23 . N12 . 1.303(5) yes
C24 . C36 . 1.475(6) yes
C24 . N13 . 1.309(5) yes
C25 . C26 . 1.534(6) yes
C25 . N13 . 1.461(5) yes
C25 . H251 . 0.968 no
C25 . H252 . 0.982 no
C26 . C27 . 1.515(7) yes
C26 . H261 . 0.994 no
C26 . H262 . 0.993 no
C27 . N14 . 1.486(5) yes
C27 . H271 . 0.950 no
C27 . H272 . 0.991 no
C28 . C29 . 1.544(6) yes
C28 . N14 . 1.466(5) yes
C28 . H281 . 0.953 no
C28 . H282 . 0.984 no
C29 . C30 . 1.520(6) yes
C29 . H291 . 0.989 no
C29 . H292 . 0.996 no
C30 . N15 . 1.452(5) yes
C30 . H301 . 0.967 no
C30 . H302 . 0.971 no
C31 . C32 . 1.532(5) yes
C31 . C37 . 1.485(6) yes
C31 . N15 . 1.260(5) yes
C32 . C33 . 1.394(5) yes
C32 . N12 . 1.317(5) yes
C33 . C34 . 1.398(7) yes
C33 . H331 . 0.934 no
C34 . C35 . 1.377(7) yes
C34 . H341 . 0.939 no
C35 . H351 . 0.933 no
C36 . H363 . 0.972 no
C36 . H362 . 0.959 no
C36 . H361 . 0.970 no
C37 . H373 . 0.951 no
C37 . H372 . 0.958 no
C37 . H371 . 0.972 no
C38 . C39 . 1.449(8) yes
C38 . H381 . 0.956 no
C38 . H382 . 0.955 no
C38 . H383 . 0.976 no
C39 . N16 . 1.140(8) yes
N9 . H9 . 0.880 no
N14 . H14 . 0.880 no
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N1 . Cr1 . N2 . 179.68(14) yes
N1 . Cr1 . N3 . 92.46(12) yes
N2 . Cr1 . N3 . 87.83(12) yes
N1 . Cr1 . N4 . 89.29(12) yes
N2 . Cr1 . N4 . 90.84(13) yes
N3 . Cr1 . N4 . 87.85(13) yes
N1 . Cr1 . N5 . 90.74(13) yes
N2 . Cr1 . N5 . 89.13(13) yes
N3 . Cr1 . N5 . 91.92(13) yes
N4 . Cr1 . N5 . 179.76(14) yes
N1 . Cr1 . N6 . 88.16(12) yes
N2 . Cr1 . N6 . 91.55(13) yes
N3 . Cr1 . N6 . 179.03(15) yes
N4 . Cr1 . N6 . 91.42(13) yes
N5 . Cr1 . N6 . 88.82(13) yes
N7 . Ni1 . N8 . 79.55(12) yes
N7 . Ni1 . N9 . 173.32(12) yes
N8 . Ni1 . N9 . 101.17(13) yes
N7 . Ni1 . N10 . 79.06(12) yes
N8 . Ni1 . N10 . 158.60(12) yes
N9 . Ni1 . N10 . 100.16(13) yes
N7 . Ni1 . N11 . 95.43(13) yes
N8 . Ni1 . N11 . 91.37(13) yes
N9 . Ni1 . N11 . 91.20(13) yes
N10 . Ni1 . N11 . 89.88(13) yes
N7 . Ni1 . S1 . 86.33(9) yes
N8 . Ni1 . S1 . 90.69(9) yes
N9 . Ni1 . S1 . 87.01(9) yes
N10 . Ni1 . S1 . 88.72(9) yes
N11 . Ni1 . S1 . 177.50(10) yes
S7 2_645 Ni2 . N12 . 93.88(10) yes
S7 2_645 Ni2 . N13 . 88.98(10) yes
N12 . Ni2 . N13 . 80.04(14) yes
S7 2_645 Ni2 . N14 . 89.85(10) yes
N12 . Ni2 . N14 . 175.82(14) yes
N13 . Ni2 . N14 . 101.93(14) yes
S7 2_645 Ni2 . N15 . 89.89(9) yes
N12 . Ni2 . N15 . 78.69(13) yes
N13 . Ni2 . N15 . 158.57(13) yes
N14 . Ni2 . N15 . 99.47(13) yes
S7 2_645 Ni2 . S2 . 176.58(3) yes
N12 . Ni2 . S2 . 88.81(10) yes
N13 . Ni2 . S2 . 93.56(9) yes
N14 . Ni2 . S2 . 87.38(10) yes
N15 . Ni2 . S2 . 88.57(9) yes
N1 . C1 . S1 . 178.3(3) yes
N2 . C2 . S2 . 178.1(3) yes
N3 . C3 . S3 . 177.9(3) yes
N4 . C4 . S4 . 179.3(3) yes
N5 . C5 . S5 . 178.5(4) yes
N6 . C6 . S6 . 178.8(4) yes
C8 . C7 . C19 . 128.2(3) yes
C8 . C7 . N7 . 112.7(3) yes
C19 . C7 . N7 . 119.2(3) yes
C7 . C8 . C20 . 118.4(3) yes
C7 . C8 . N8 . 114.5(3) yes
C20 . C8 . N8 . 127.1(3) yes
C10 . C9 . N8 . 111.9(3) yes
C10 . C9 . H91 . 109.7 no
N8 . C9 . H91 . 109.1 no
C10 . C9 . H92 . 108.9 no
N8 . C9 . H92 . 108.4 no
H91 . C9 . H92 . 108.7 no
C9 . C10 . C11 . 117.1(3) yes
C9 . C10 . H101 . 109.1 no
C11 . C10 . H101 . 108.0 no
C9 . C10 . H102 . 107.0 no
C11 . C10 . H102 . 108.3 no
H101 . C10 . H102 . 106.8 no
C10 . C11 . N9 . 110.6(3) yes
C10 . C11 . H111 . 108.0 no
N9 . C11 . H111 . 109.4 no
C10 . C11 . H112 . 111.7 no
N9 . C11 . H112 . 107.0 no
H111 . C11 . H112 . 110.0 no
C13 . C12 . N9 . 111.2(3) yes
C13 . C12 . H121 . 111.5 no
N9 . C12 . H121 . 110.9 no
C13 . C12 . H122 . 108.3 no
N9 . C12 . H122 . 106.8 no
H121 . C12 . H122 . 108.0 no
C12 . C13 . C14 . 118.0(3) yes
C12 . C13 . H131 . 108.0 no
C14 . C13 . H131 . 106.0 no
C12 . C13 . H132 . 108.4 no
C14 . C13 . H132 . 106.3 no
H131 . C13 . H132 . 110.0 no
C13 . C14 . N10 . 112.3(3) yes
C13 . C14 . H141 . 109.3 no
N10 . C14 . H141 . 109.2 no
C13 . C14 . H142 . 107.2 no
N10 . C14 . H142 . 111.0 no
H141 . C14 . H142 . 107.6 no
C16 . C15 . C21 . 120.4(3) yes
C16 . C15 . N10 . 114.4(3) yes
C21 . C15 . N10 . 125.1(4) yes
C15 . C16 . C17 . 127.2(3) yes
C15 . C16 . N7 . 112.9(3) yes
C17 . C16 . N7 . 119.8(3) yes
C16 . C17 . C18 . 117.4(3) yes
C16 . C17 . H171 . 120.2 no
C18 . C17 . H171 . 122.4 no
C17 . C18 . C19 . 121.5(3) yes
C17 . C18 . H181 . 119.9 no
C19 . C18 . H181 . 118.6 no
C7 . C19 . C18 . 118.2(3) yes
C7 . C19 . H191 . 120.4 no
C18 . C19 . H191 . 121.4 no
C8 . C20 . H201 . 109.4 no
C8 . C20 . H202 . 109.8 no
H201 . C20 . H202 . 111.3 no
C8 . C20 . H203 . 108.8 no
H201 . C20 . H203 . 108.3 no
H202 . C20 . H203 . 109.2 no
C15 . C21 . H213 . 109.9 no
C15 . C21 . H212 . 105.4 no
H213 . C21 . H212 . 111.8 no
C15 . C21 . H211 . 109.3 no
H213 . C21 . H211 . 111.2 no
H212 . C21 . H211 . 109.1 no
N11 . C22 . S7 . 178.0(3) yes
C24 . C23 . C35 . 126.0(4) yes
C24 . C23 . N12 . 112.8(3) yes
C35 . C23 . N12 . 121.2(4) yes
C23 . C24 . C36 . 121.4(4) yes
C23 . C24 . N13 . 113.2(3) yes
C36 . C24 . N13 . 125.4(4) yes
C26 . C25 . N13 . 111.9(3) yes
C26 . C25 . H251 . 107.6 no
N13 . C25 . H251 . 109.5 no
C26 . C25 . H252 . 109.7 no
N13 . C25 . H252 . 108.8 no
H251 . C25 . H252 . 109.3 no
C25 . C26 . C27 . 117.3(4) yes
C25 . C26 . H261 . 106.4 no
C27 . C26 . H261 . 108.3 no
C25 . C26 . H262 . 108.7 no
C27 . C26 . H262 . 106.4 no
H261 . C26 . H262 . 109.5 no
C26 . C27 . N14 . 111.7(4) yes
C26 . C27 . H271 . 111.5 no
N14 . C27 . H271 . 106.9 no
C26 . C27 . H272 . 109.5 no
N14 . C27 . H272 . 108.2 no
H271 . C27 . H272 . 109.0 no
C29 . C28 . N14 . 112.2(3) yes
C29 . C28 . H281 . 111.0 no
N14 . C28 . H281 . 110.2 no
C29 . C28 . H282 . 106.7 no
N14 . C28 . H282 . 107.7 no
H281 . C28 . H282 . 109.0 no
C28 . C29 . C30 . 116.6(4) yes
C28 . C29 . H291 . 108.6 no
C30 . C29 . H291 . 106.5 no
C28 . C29 . H292 . 106.9 no
C30 . C29 . H292 . 107.3 no
H291 . C29 . H292 . 110.9 no
C29 . C30 . N15 . 114.7(4) yes
C29 . C30 . H301 . 107.5 no
N15 . C30 . H301 . 110.5 no
C29 . C30 . H302 . 105.0 no
N15 . C30 . H302 . 110.8 no
H301 . C30 . H302 . 108.0 no
C32 . C31 . C37 . 119.0(4) yes
C32 . C31 . N15 . 114.5(3) yes
C37 . C31 . N15 . 126.4(4) yes
C31 . C32 . C33 . 125.7(4) yes
C31 . C32 . N12 . 112.5(3) yes
C33 . C32 . N12 . 121.8(4) yes
C32 . C33 . C34 . 116.0(4) yes
C32 . C33 . H331 . 121.8 no
C34 . C33 . H331 . 122.2 no
C33 . C34 . C35 . 121.9(4) yes
C33 . C34 . H341 . 120.1 no
C35 . C34 . H341 . 118.0 no
C23 . C35 . C34 . 116.7(4) yes
C23 . C35 . H351 . 121.8 no
C34 . C35 . H351 . 121.5 no
C24 . C36 . H363 . 109.2 no
C24 . C36 . H362 . 111.1 no
H363 . C36 . H362 . 110.5 no
C24 . C36 . H361 . 108.3 no
H363 . C36 . H361 . 108.0 no
H362 . C36 . H361 . 109.6 no
C31 . C37 . H373 . 109.1 no
C31 . C37 . H372 . 108.2 no
H373 . C37 . H372 . 110.4 no
C31 . C37 . H371 . 107.2 no
H373 . C37 . H371 . 110.8 no
H372 . C37 . H371 . 111.1 no
C39 . C38 . H381 . 109.4 no
C39 . C38 . H382 . 109.7 no
H381 . C38 . H382 . 109.0 no
C39 . C38 . H383 . 108.5 no
H381 . C38 . H383 . 110.2 no
H382 . C38 . H383 . 110.0 no
C38 . C39 . N16 . 178.9(6) yes
Cr1 . N1 . C1 . 165.1(3) yes
Cr1 . N2 . C2 . 167.3(3) yes
Cr1 . N3 . C3 . 171.8(3) yes
Cr1 . N4 . C4 . 176.9(3) yes
Cr1 . N5 . C5 . 174.5(3) yes
Cr1 . N6 . C6 . 171.9(3) yes
C16 . N7 . C7 . 123.9(3) yes
C16 . N7 . Ni1 . 118.0(2) yes
C7 . N7 . Ni1 . 117.7(2) yes
C9 . N8 . C8 . 122.6(3) yes
C9 . N8 . Ni1 . 122.1(2) yes
C8 . N8 . Ni1 . 115.3(2) yes
C11 . N9 . C12 . 113.5(3) yes
C11 . N9 . Ni1 . 110.1(2) yes
C12 . N9 . Ni1 . 113.5(2) yes
C11 . N9 . H9 . 106.3 no
C12 . N9 . H9 . 106.5 no
Ni1 . N9 . H9 . 106.4 no
C14 . N10 . C15 . 123.3(3) yes
C14 . N10 . Ni1 . 121.2(2) yes
C15 . N10 . Ni1 . 115.1(2) yes
Ni1 . N11 . C22 . 157.8(3) yes
C32 . N12 . C23 . 122.3(3) yes
C32 . N12 . Ni2 . 119.2(3) yes
C23 . N12 . Ni2 . 118.3(3) yes
C25 . N13 . C24 . 121.7(3) yes
C25 . N13 . Ni2 . 122.6(3) yes
C24 . N13 . Ni2 . 115.3(3) yes
C27 . N14 . C28 . 114.0(3) yes
C27 . N14 . Ni2 . 110.6(2) yes
C28 . N14 . Ni2 . 114.2(3) yes
C27 . N14 . H14 . 106.0 no
C28 . N14 . H14 . 105.3 no
Ni2 . N14 . H14 . 105.9 no
C30 . N15 . Ni2 . 120.7(3) yes
C30 . N15 . C31 . 124.3(4) yes
Ni2 . N15 . C31 . 114.8(3) yes
Ni1 . S1 . C1 . 106.33(11) yes
Ni2 . S2 . C2 . 105.44(12) yes
Ni2 2_655 S7 . C22 . 103.37(12) yes