# Electronic Supplementary Material (ESI) for Chemical Communications
# This journal is © The Royal Society of Chemistry 2012


data_global
_journal_name_full               Chem.Commun.
_journal_coden_cambridge         0182
_journal_year                    ?
_journal_volume                  ?
_journal_page_first              ?
_publ_contact_author_name        'Skye Fortier'
_publ_contact_author_email       sfortier@indiana.edu
loop_
_publ_author_name
S.Fortier
O.G.-d.Moral
C.-H.Chen
M.Pink
D.J.Mindiola
;
K.G.Caulton
;
#############################END#####################

data_12003_Complex_3
_database_code_depnum_ccdc_archive 'CCDC 886140'
#TrackingRef '- new_compiled_cif - 2012_08_10.txt'

_audit_creation_date             12-01-06
_audit_creation_method           CRYSTALS_ver_14.30

_oxford_structure_analysis_title 'mo_12003_0m in P2(1)/n'
_chemical_name_systematic        ?
_chemical_melting_point          ?
_cell_length_a                   13.3587(14)
_cell_length_b                   12.8112(14)
_cell_length_c                   20.986(2)
_cell_angle_alpha                90
_cell_angle_beta                 105.108(2)
_cell_angle_gamma                90
_cell_volume                     3467.3(6)

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1 '
_symmetry_space_group_name_Hall  ?
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
-x+1/2,y+1/2,-z+1/2
x+1/2,-y+1/2,z+1/2

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'
Si 0.0817 0.0704 6.2915 2.4386 3.0353 32.3337 1.9891 0.6785 1.5410 81.6937
1.1407 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Co 0.3494 0.9721 12.2841 4.2791 7.3409 0.2784 4.0034 13.5359 2.3488 71.1692
1.0118 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
K 0.2009 0.2494 8.2186 12.7949 7.4398 0.7748 1.0519 213.1870 0.8659 41.6841
1.4228 'International Tables Vol C 4.2.6.8 and 6.1.1.4'

_cell_formula_units_Z            2

# Given Formula = C60 H102 Co2 K2 N6 O4 Si4
# Dc = 1.23 Fooo = 1368.00 Mu = 7.13 M = 639.96
# Found Formula = C60 H102.00 Co2 K2 N6 O4 Si4
# Dc = 1.23 FOOO = 1368.00 Mu = 7.13 M = 639.96

_chemical_formula_sum            'C60 H102.00 Co2 K2 N6 O4 Si4'
_chemical_formula_moiety         'C60 H102.00 Co2 K2 N6 O4 Si4'
_chemical_compound_source        ?
_chemical_formula_weight         1279.91

_cell_measurement_reflns_used    9860
_cell_measurement_theta_min      2
_cell_measurement_theta_max      30
_cell_measurement_temperature    150

_exptl_crystal_description       plate
_exptl_crystal_colour            red
_exptl_crystal_size_min          0.050
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_max          0.541

_exptl_crystal_density_diffrn    1.226
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000):
_exptl_crystal_F_000             1368.001
_exptl_absorpt_coefficient_mu    0.713

# Sheldrick geometric approximatio 0.88 0.96
# No experimental values of Tmin/max available
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   
;
Analytical Absorption (De Meulenaer & Tompa, 1965)
;
_exptl_absorpt_correction_T_min  0.88
_exptl_absorpt_correction_T_max  0.96
_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      150
_diffrn_reflns_number            73885
_reflns_number_total             10151
_diffrn_reflns_av_R_equivalents  0.050
# Number of reflections without Friedels Law is 0
# Number of reflections with Friedels Law is 10151
# Theoretical number of reflections is about 20337

_diffrn_reflns_theta_min         1.636
_diffrn_reflns_theta_max         30.059
_diffrn_measured_fraction_theta_max 0.999

_diffrn_reflns_theta_full        30.059
_diffrn_measured_fraction_theta_full 0.999

_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_reflns_limit_h_min              -18
_reflns_limit_h_max              18
_reflns_limit_k_min              0
_reflns_limit_k_max              18
_reflns_limit_l_min              0
_reflns_limit_l_max              29

_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00

_atom_sites_solution_primary     direct #heavy,direct,difmap,geom
# _atom_sites_solution_secondary difmap
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -0.73
_refine_diff_density_max         0.58

# 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>0.0\s(I)
_refine_ls_number_reflns         10123
_refine_ls_number_restraints     0
_refine_ls_number_parameters     351
_oxford_refine_ls_R_factor_ref   0.0527
_refine_ls_wR_factor_ref         0.0860
_refine_ls_goodness_of_fit_ref   0.9911
_refine_ls_shift/su_max          0.0016818
_refine_ls_shift/su_mean         0.0000501

# The values computed with all filters except I/sigma
_oxford_reflns_number_all        10123
_refine_ls_R_factor_all          0.0527
_refine_ls_wR_factor_all         0.0860

# The values computed with a 2 sigma cutoff - a la SHELX
_reflns_threshold_expression     I>2.0\s(I)
_reflns_number_gt                7366
_refine_ls_R_factor_gt           0.0324
_refine_ls_wR_factor_gt          0.0739

# 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 Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
Method= Modified Sheldrick
w=1/[\s^2^(F^2^) + ( 0.03P)^2^ + 1.95P]
,where P=(max(Fo^2^,0) + 2Fc^2^)/3
;
# 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.

De Meulenaer, J. & Tompa, H. (1965). Acta Cryst. 19, 1014.

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 atoms attached 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
_atom_site_attached_hydrogens
Co1 Co 0.366563(15) 0.524294(16) 0.595560(10) 0.0191 1.0000 Uani . . . . . .
K1 K 0.32460(3) 0.33912(3) 0.412655(19) 0.0366 1.0000 Uani . . . . . .
Si1 Si 0.22521(3) 0.50387(4) 0.68871(2) 0.0241 1.0000 Uani . . . . . .
Si2 Si 0.45692(4) 0.46680(4) 0.74342(2) 0.0262 1.0000 Uani . . . . . .
O1 O 0.18445(10) 0.21864(11) 0.44796(6) 0.0388 1.0000 Uani . . . . . .
O2 O 0.23546(11) 0.32012(13) 0.27746(7) 0.0502 1.0000 Uani . . . . . .
N1 N 0.42837(9) 0.41930(10) 0.54847(6) 0.0194 1.0000 Uani . . . . . .
N2 N 0.37898(10) 0.64177(10) 0.54284(6) 0.0207 1.0000 Uani . . . . . .
N3 N 0.34960(10) 0.49609(10) 0.68165(6) 0.0221 1.0000 Uani . . . . . .
C1 C 0.49707(11) 0.44690(11) 0.51048(7) 0.0180 1.0000 Uani . . . . . .
C2 C 0.55132(11) 0.35943(11) 0.49682(7) 0.0186 1.0000 Uani . . . . . .
C3 C 0.51605(11) 0.27236(12) 0.52847(7) 0.0196 1.0000 Uani . . . . . .
C4 C 0.53707(12) 0.16434(12) 0.53230(8) 0.0241 1.0000 Uani . . . . . .
C5 C 0.48473(13) 0.10062(13) 0.56624(8) 0.0272 1.0000 Uani . . . . . .
C6 C 0.41182(13) 0.14262(13) 0.59707(8) 0.0265 1.0000 Uani . . . . . .
C7 C 0.38997(12) 0.24782(13) 0.59447(7) 0.0237 1.0000 Uani . . . . . .
C8 C 0.44137(11) 0.31341(12) 0.55962(7) 0.0195 1.0000 Uani . . . . . .
C9 C 0.29694(12) 0.71590(12) 0.52591(8) 0.0229 1.0000 Uani . . . . . .
C10 C 0.28920(15) 0.79586(14) 0.56991(9) 0.0331 1.0000 Uani . . . . . .
C11 C 0.20435(17) 0.86449(15) 0.55253(12) 0.0459 1.0000 Uani . . . . . .
C12 C 0.12990(16) 0.85431(17) 0.49375(13) 0.0498 1.0000 Uani . . . . . .
C13 C 0.13717(15) 0.77525(17) 0.45129(11) 0.0443 1.0000 Uani . . . . . .
C14 C 0.21982(13) 0.70543(14) 0.46629(9) 0.0314 1.0000 Uani . . . . . .
C15 C 0.3708(2) 0.80870(17) 0.63317(10) 0.0504 1.0000 Uani . . . . . .
C16 C 0.22411(17) 0.61688(17) 0.42039(9) 0.0445 1.0000 Uani . . . . . .
C17 C 0.14482(14) 0.58636(17) 0.62118(9) 0.0383 1.0000 Uani . . . . . .
C18 C 0.16069(15) 0.37265(16) 0.68433(10) 0.0393 1.0000 Uani . . . . . .
C19 C 0.21673(15) 0.56492(16) 0.76824(9) 0.0385 1.0000 Uani . . . . . .
C20 C 0.48632(16) 0.56872(16) 0.81017(9) 0.0389 1.0000 Uani . . . . . .
C21 C 0.44494(19) 0.33937(16) 0.78491(10) 0.0471 1.0000 Uani . . . . . .
C22 C 0.57396(14) 0.45851(18) 0.70994(10) 0.0424 1.0000 Uani . . . . . .
C23 C 0.12003(17) 0.3686(2) 0.49131(11) 0.0517 1.0000 Uani . . . . . .
C24 C 0.11204(17) 0.2532(2) 0.48295(11) 0.0501 1.0000 Uani . . . . . .
C25 C 0.18981(18) 0.10755(17) 0.44626(11) 0.0508 1.0000 Uani . . . . . .
C26 C 0.2645(2) 0.0755(2) 0.40817(13) 0.0612 1.0000 Uani . . . . . .
C27 C 0.3806(2) 0.2230(3) 0.26747(17) 0.0862 1.0000 Uani . . . . . .
C28 C 0.2830(2) 0.2736(3) 0.23112(12) 0.0714 1.0000 Uani . . . . . .
C29 C 0.1451(2) 0.3698(2) 0.24019(16) 0.0460(8) 0.756(6) Uiso . . P 1 1 .
C30 C 0.0990(3) 0.4239(3) 0.28939(18) 0.0578(10) 0.756(6) Uiso . . P 1 1 .
C291 C 0.1175(8) 0.3658(9) 0.2695(6) 0.059(3) 0.244(6) Uiso . . P 1 2 .
C301 C 0.1129(9) 0.4708(9) 0.2468(6) 0.068(4) 0.244(6) Uiso . . P 1 2 .
H41 H 0.5866 0.1355 0.5120 0.0287 1.0000 Uiso R . . . . .
H51 H 0.4979 0.0277 0.5686 0.0327 1.0000 Uiso R . . . . .
H61 H 0.3771 0.0974 0.6202 0.0313 1.0000 Uiso R . . . . .
H71 H 0.3410 0.2754 0.6157 0.0285 1.0000 Uiso R . . . . .
H111 H 0.1984 0.9189 0.5821 0.0544 1.0000 Uiso R . . . . .
H121 H 0.0737 0.9021 0.4826 0.0596 1.0000 Uiso R . . . . .
H131 H 0.0848 0.7679 0.4111 0.0531 1.0000 Uiso R . . . . .
H151 H 0.3538 0.8662 0.6570 0.0624 1.0000 Uiso R . . . . .
H152 H 0.4359 0.8210 0.6241 0.0624 1.0000 Uiso R . . . . .
H153 H 0.3747 0.7470 0.6588 0.0624 1.0000 Uiso R . . . . .
H161 H 0.1667 0.6215 0.3827 0.0549 1.0000 Uiso R . . . . .
H162 H 0.2868 0.6207 0.4071 0.0549 1.0000 Uiso R . . . . .
H163 H 0.2215 0.5524 0.4422 0.0549 1.0000 Uiso R . . . . .
H171 H 0.0759 0.5901 0.6256 0.0462 1.0000 Uiso R . . . . .
H172 H 0.1735 0.6546 0.6239 0.0462 1.0000 Uiso R . . . . .
H173 H 0.1442 0.5564 0.5797 0.0462 1.0000 Uiso R . . . . .
H181 H 0.0920 0.3811 0.6885 0.0461 1.0000 Uiso R . . . . .
H182 H 0.1989 0.3298 0.7192 0.0461 1.0000 Uiso R . . . . .
H183 H 0.1587 0.3408 0.6431 0.0461 1.0000 Uiso R . . . . .
H191 H 0.1463 0.5674 0.7696 0.0458 1.0000 Uiso R . . . . .
H192 H 0.2555 0.5244 0.8042 0.0458 1.0000 Uiso R . . . . .
H193 H 0.2440 0.6337 0.7713 0.0458 1.0000 Uiso R . . . . .
H201 H 0.5465 0.5490 0.8433 0.0463 1.0000 Uiso R . . . . .
H202 H 0.4293 0.5746 0.8291 0.0463 1.0000 Uiso R . . . . .
H203 H 0.4980 0.6340 0.7919 0.0463 1.0000 Uiso R . . . . .
H211 H 0.5065 0.3267 0.8188 0.0563 1.0000 Uiso R . . . . .
H212 H 0.3874 0.3424 0.8036 0.0563 1.0000 Uiso R . . . . .
H213 H 0.4348 0.2846 0.7534 0.0563 1.0000 Uiso R . . . . .
H221 H 0.6332 0.4422 0.7448 0.0505 1.0000 Uiso R . . . . .
H222 H 0.5842 0.5236 0.6909 0.0505 1.0000 Uiso R . . . . .
H223 H 0.5637 0.4055 0.6772 0.0505 1.0000 Uiso R . . . . .
H231 H 0.0719 0.3916 0.5146 0.0619 1.0000 Uiso R . . . . .
H232 H 0.1883 0.3867 0.5155 0.0619 1.0000 Uiso R . . . . .
H233 H 0.1048 0.4011 0.4492 0.0619 1.0000 Uiso R . . . . .
H241 H 0.1273 0.2207 0.5251 0.0600 1.0000 Uiso R . . . . .
H242 H 0.0437 0.2351 0.4588 0.0600 1.0000 Uiso R . . . . .
H251 H 0.2125 0.0814 0.4900 0.0610 1.0000 Uiso R . . . . .
H252 H 0.1232 0.0801 0.4257 0.0610 1.0000 Uiso R . . . . .
H261 H 0.2681 0.0015 0.4070 0.0730 1.0000 Uiso R . . . . .
H262 H 0.3312 0.1030 0.4287 0.0730 1.0000 Uiso R . . . . .
H263 H 0.2418 0.1017 0.3644 0.0730 1.0000 Uiso R . . . . .
H271 H 0.4129 0.1917 0.2369 0.1035 1.0000 Uiso R . . . . .
H272 H 0.4257 0.2738 0.2928 0.1035 1.0000 Uiso R . . . . .
H273 H 0.3659 0.1710 0.2960 0.1035 1.0000 Uiso R . . . . .
H281 H 0.2975 0.3258 0.2026 0.0846 1.0000 Uiso R . . . . .
H282 H 0.2376 0.2230 0.2058 0.0846 1.0000 Uiso R . . . . .
H291 H 0.1618 0.4191 0.2108 0.0542 0.756(6) Uiso R . P 1 1 .
H292 H 0.0980 0.3197 0.2157 0.0542 0.756(6) Uiso R . P 1 1 .
H301 H 0.0372 0.4590 0.2669 0.0685 0.756(6) Uiso R . P 1 1 .
H302 H 0.1473 0.4731 0.3137 0.0685 0.756(6) Uiso R . P 1 1 .
H303 H 0.0834 0.3737 0.3187 0.0685 0.756(6) Uiso R . P 1 1 .
H2911 H 0.1006 0.3621 0.3107 0.0799 0.244(6) Uiso R . P 1 2 .
H2912 H 0.0696 0.3251 0.2378 0.0799 0.244(6) Uiso R . P 1 2 .
H3011 H 0.0447 0.4969 0.2419 0.0870 0.244(6) Uiso R . P 1 2 .
H3012 H 0.1608 0.5116 0.2785 0.0870 0.244(6) Uiso R . P 1 2 .
H3013 H 0.1298 0.4746 0.2056 0.0870 0.244(6) Uiso R . P 1 2 .
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
Co1 0.02139(10) 0.02222(11) 0.01635(9) 0.00294(8) 0.00960(7) 0.00318(8)
K1 0.0337(2) 0.0452(2) 0.02823(19) -0.00297(16) 0.00344(15) -0.00893(17)
Si1 0.0270(2) 0.0269(2) 0.0227(2) 0.00219(17) 0.01429(17) 0.00222(17)
Si2 0.0303(2) 0.0278(2) 0.0193(2) 0.00112(17) 0.00430(17) 0.00211(18)
O1 0.0402(7) 0.0407(8) 0.0350(7) 0.0010(6) 0.0088(6) -0.0100(6)
O2 0.0422(8) 0.0572(10) 0.0434(8) -0.0013(7) -0.0026(7) -0.0063(7)
N1 0.0216(6) 0.0199(6) 0.0193(6) 0.0023(5) 0.0101(5) 0.0002(5)
N2 0.0246(6) 0.0215(6) 0.0196(6) 0.0036(5) 0.0124(5) 0.0050(5)
N3 0.0262(6) 0.0258(7) 0.0165(6) 0.0024(5) 0.0098(5) 0.0018(5)
C1 0.0186(6) 0.0213(7) 0.0154(6) 0.0006(5) 0.0069(5) 0.0004(5)
C2 0.0205(7) 0.0205(7) 0.0161(6) 0.0005(5) 0.0071(5) 0.0007(5)
C3 0.0218(7) 0.0206(7) 0.0172(6) 0.0001(5) 0.0065(5) 0.0005(5)
C4 0.0286(8) 0.0224(8) 0.0236(7) 0.0002(6) 0.0107(6) 0.0015(6)
C5 0.0366(9) 0.0191(7) 0.0278(8) 0.0016(6) 0.0121(7) -0.0004(6)
C6 0.0318(8) 0.0262(8) 0.0235(7) 0.0034(6) 0.0106(6) -0.0053(7)
C7 0.0256(7) 0.0273(8) 0.0206(7) 0.0007(6) 0.0105(6) -0.0017(6)
C8 0.0214(7) 0.0202(7) 0.0175(6) 0.0009(5) 0.0063(5) -0.0003(5)
C9 0.0253(7) 0.0217(7) 0.0261(7) 0.0067(6) 0.0147(6) 0.0030(6)
C10 0.0444(10) 0.0272(9) 0.0361(9) 0.0034(7) 0.0253(8) 0.0063(7)
C11 0.0602(13) 0.0292(10) 0.0641(14) 0.0100(9) 0.0444(12) 0.0157(9)
C12 0.0361(10) 0.0404(12) 0.0801(17) 0.0287(11) 0.0281(11) 0.0169(9)
C13 0.0283(9) 0.0447(12) 0.0576(13) 0.0263(10) 0.0071(9) 0.0041(8)
C14 0.0284(8) 0.0319(9) 0.0342(9) 0.0141(7) 0.0086(7) 0.0000(7)
C15 0.0779(16) 0.0390(11) 0.0362(11) -0.0106(9) 0.0179(11) 0.0058(11)
C16 0.0498(12) 0.0454(12) 0.0308(9) 0.0024(9) -0.0031(8) -0.0053(9)
C17 0.0288(9) 0.0501(12) 0.0389(10) 0.0105(9) 0.0139(8) 0.0065(8)
C18 0.0389(10) 0.0391(11) 0.0456(11) 0.0002(9) 0.0211(9) -0.0066(8)
C19 0.0436(10) 0.0446(11) 0.0350(10) -0.0034(8) 0.0239(8) 0.0047(9)
C20 0.0443(11) 0.0408(11) 0.0291(9) -0.0056(8) 0.0050(8) -0.0016(9)
C21 0.0630(14) 0.0352(11) 0.0353(10) 0.0103(8) -0.0011(9) 0.0010(10)
C22 0.0258(9) 0.0615(14) 0.0367(10) -0.0091(9) 0.0023(8) 0.0055(9)
C23 0.0415(11) 0.0677(16) 0.0447(12) -0.0097(11) 0.0089(9) -0.0022(11)
C24 0.0446(12) 0.0682(15) 0.0406(11) -0.0020(10) 0.0166(9) -0.0172(11)
C25 0.0585(14) 0.0419(12) 0.0433(11) 0.0018(10) -0.0024(10) -0.0145(10)
C26 0.0597(15) 0.0503(14) 0.0632(15) -0.0090(12) -0.0023(12) 0.0058(12)
C27 0.084(2) 0.090(2) 0.099(2) -0.0003(19) 0.050(2) 0.0033(18)
C28 0.0772(18) 0.095(2) 0.0451(13) -0.0174(14) 0.0218(13) -0.0372(17)

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.105429(19)
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
Co1 . Si1 . 3.0626(5) yes
Co1 . Si2 . 3.1105(6) yes
Co1 . N1 . 1.9730(12) yes
Co1 . N2 . 1.9006(12) yes
Co1 . N3 . 1.9129(12) yes
Si1 . Si2 . 3.0450(7) yes
Si1 . N3 . 1.7092(13) yes
Si1 . C17 . 1.8669(19) yes
Si1 . C18 . 1.8806(19) yes
Si1 . C19 . 1.8732(18) yes
Si2 . N3 . 1.7052(14) yes
Si2 . C20 . 1.8801(19) yes
Si2 . C21 . 1.877(2) yes
Si2 . C22 . 1.8767(19) yes
O1 . C24 . 1.429(2) yes
O1 . C25 . 1.426(3) yes
O2 . C28 . 1.423(3) yes
O2 . C29 . 1.407(3) yes
O2 . C28 . 1.423(3) yes
O2 . C291 . 1.648(11) yes
N1 . C1 . 1.4086(17) yes
N1 . C8 . 1.3799(19) yes
N2 . C2 2_666 1.4014(17) yes
N2 . C9 . 1.4234(19) yes
C1 . C1 2_666 1.438(3) yes
C1 . C2 . 1.404(2) yes
C2 . C3 . 1.439(2) yes
C3 . C4 . 1.410(2) yes
C3 . C8 . 1.4279(19) yes
C4 . C5 . 1.387(2) yes
C4 . H41 . 0.950 no
C5 . C6 . 1.409(2) yes
C5 . H51 . 0.950 no
C6 . C7 . 1.377(2) yes
C6 . H61 . 0.950 no
C7 . C8 . 1.405(2) yes
C7 . H71 . 0.950 no
C9 . C10 . 1.401(2) yes
C9 . C14 . 1.405(2) yes
C10 . C11 . 1.405(3) yes
C10 . C15 . 1.491(3) yes
C11 . C12 . 1.374(3) yes
C11 . H111 . 0.950 no
C12 . C13 . 1.369(3) yes
C12 . H121 . 0.950 no
C13 . C14 . 1.392(3) yes
C13 . H131 . 0.950 no
C14 . C16 . 1.499(3) yes
C15 . H151 . 0.950 no
C15 . H152 . 0.950 no
C15 . H153 . 0.950 no
C16 . H161 . 0.950 no
C16 . H162 . 0.950 no
C16 . H163 . 0.950 no
C17 . H171 . 0.950 no
C17 . H172 . 0.950 no
C17 . H173 . 0.950 no
C18 . H181 . 0.950 no
C18 . H182 . 0.950 no
C18 . H183 . 0.950 no
C19 . H191 . 0.950 no
C19 . H192 . 0.950 no
C19 . H193 . 0.950 no
C20 . H201 . 0.950 no
C20 . H202 . 0.950 no
C20 . H203 . 0.950 no
C21 . H211 . 0.950 no
C21 . H212 . 0.950 no
C21 . H213 . 0.950 no
C22 . H221 . 0.950 no
C22 . H222 . 0.950 no
C22 . H223 . 0.950 no
C23 . C24 . 1.489(3) yes
C23 . H231 . 0.950 no
C23 . H232 . 0.950 no
C23 . H233 . 0.950 no
C24 . H241 . 0.950 no
C24 . H242 . 0.950 no
C25 . C26 . 1.489(3) yes
C25 . H251 . 0.950 no
C25 . H252 . 0.950 no
C26 . H261 . 0.950 no
C26 . H262 . 0.950 no
C26 . H263 . 0.950 no
C27 . C28 . 1.478(4) yes
C27 . H271 . 0.950 no
C27 . H272 . 0.950 no
C27 . H273 . 0.950 no
C28 . H281 . 0.950 no
C28 . H282 . 0.950 no
C29 . C30 . 1.503(5) yes
C29 . H291 . 0.950 no
C29 . H292 . 0.950 no
C30 . H301 . 0.950 no
C30 . H302 . 0.950 no
C30 . H303 . 0.950 no
C291 . C301 . 1.424(17) yes
C291 . H2911 . 0.950 no
C291 . H2912 . 0.950 no
C301 . H3011 . 0.950 no
C301 . H3012 . 0.950 no
C301 . H3013 . 0.950 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
Si1 . Co1 . Si2 . 59.106(15) yes
Si1 . Co1 . N1 . 132.03(4) yes
Si2 . Co1 . N1 . 103.53(4) yes
Si1 . Co1 . N2 . 126.95(4) yes
Si2 . Co1 . N2 . 134.28(4) yes
N1 . Co1 . N2 . 97.87(5) yes
Si1 . Co1 . N3 . 30.29(4) yes
Si2 . Co1 . N3 . 28.81(4) yes
N1 . Co1 . N3 . 120.82(5) yes
N2 . Co1 . N3 . 138.52(6) yes
Co1 . Si1 . Si2 . 61.232(15) yes
Co1 . Si1 . N3 . 34.37(4) yes
Si2 . Si1 . N3 . 26.86(4) yes
Co1 . Si1 . C17 . 78.20(6) yes
Si2 . Si1 . C17 . 134.56(6) yes
N3 . Si1 . C17 . 110.32(7) yes
Co1 . Si1 . C18 . 113.34(6) yes
Si2 . Si1 . C18 . 106.67(7) yes
N3 . Si1 . C18 . 112.78(8) yes
C17 . Si1 . C18 . 107.65(10) yes
Co1 . Si1 . C19 . 136.36(7) yes
Si2 . Si1 . C19 . 91.19(6) yes
N3 . Si1 . C19 . 112.80(8) yes
C17 . Si1 . C19 . 106.48(9) yes
C18 . Si1 . C19 . 106.46(9) yes
Co1 . Si2 . Si1 . 59.662(13) yes
Co1 . Si2 . N3 . 32.73(4) yes
Si1 . Si2 . N3 . 26.93(4) yes
Co1 . Si2 . C20 . 122.02(7) yes
Si1 . Si2 . C20 . 99.62(7) yes
N3 . Si2 . C20 . 112.62(8) yes
Co1 . Si2 . C21 . 127.66(7) yes
Si1 . Si2 . C21 . 96.28(8) yes
N3 . Si2 . C21 . 112.81(9) yes
C20 . Si2 . C21 . 106.56(10) yes
Co1 . Si2 . C22 . 77.55(6) yes
Si1 . Si2 . C22 . 137.04(6) yes
N3 . Si2 . C22 . 110.20(8) yes
C20 . Si2 . C22 . 106.59(9) yes
C21 . Si2 . C22 . 107.74(11) yes
C24 . O1 . C25 . 111.55(16) yes
C28 . O2 . C29 . 106.3(2) yes
C28 . O2 . C291 . 131.6(5) yes
Co1 . N1 . C1 . 122.13(10) yes
Co1 . N1 . C8 . 129.49(9) yes
C1 . N1 . C8 . 105.72(11) yes
C2 2_666 N2 . Co1 . 120.62(10) yes
C2 2_666 N2 . C9 . 116.52(12) yes
Co1 . N2 . C9 . 119.69(9) yes
Co1 . N3 . Si1 . 115.34(7) yes
Co1 . N3 . Si2 . 118.45(7) yes
Si1 . N3 . Si2 . 126.21(7) yes
C1 2_666 C1 . N1 . 120.40(15) yes
C1 2_666 C1 . C2 . 128.34(15) yes
N1 . C1 . C2 . 111.24(12) yes
C1 . C2 . N2 2_666 126.03(13) yes
C1 . C2 . C3 . 106.02(12) yes
N2 2_666 C2 . C3 . 127.87(13) yes
C2 . C3 . C4 . 134.64(13) yes
C2 . C3 . C8 . 106.12(12) yes
C4 . C3 . C8 . 119.21(13) yes
C3 . C4 . C5 . 119.17(14) yes
C3 . C4 . H41 . 120.5 no
C5 . C4 . H41 . 120.3 no
C4 . C5 . C6 . 120.84(15) yes
C4 . C5 . H51 . 119.6 no
C6 . C5 . H51 . 119.5 no
C5 . C6 . C7 . 121.36(14) yes
C5 . C6 . H61 . 119.3 no
C7 . C6 . H61 . 119.4 no
C6 . C7 . C8 . 118.59(14) yes
C6 . C7 . H71 . 120.7 no
C8 . C7 . H71 . 120.7 no
C3 . C8 . C7 . 120.83(14) yes
C3 . C8 . N1 . 110.89(12) yes
C7 . C8 . N1 . 128.26(13) yes
N2 . C9 . C10 . 120.51(15) yes
N2 . C9 . C14 . 119.79(15) yes
C10 . C9 . C14 . 119.60(15) yes
C9 . C10 . C11 . 118.65(19) yes
C9 . C10 . C15 . 120.32(16) yes
C11 . C10 . C15 . 121.01(18) yes
C10 . C11 . C12 . 121.32(19) yes
C10 . C11 . H111 . 119.3 no
C12 . C11 . H111 . 119.4 no
C11 . C12 . C13 . 119.79(18) yes
C11 . C12 . H121 . 120.0 no
C13 . C12 . H121 . 120.2 no
C12 . C13 . C14 . 121.0(2) yes
C12 . C13 . H131 . 119.4 no
C14 . C13 . H131 . 119.6 no
C9 . C14 . C13 . 119.64(18) yes
C9 . C14 . C16 . 120.17(16) yes
C13 . C14 . C16 . 120.14(18) yes
C10 . C15 . H151 . 109.5 no
C10 . C15 . H152 . 109.5 no
H151 . C15 . H152 . 109.5 no
C10 . C15 . H153 . 109.4 no
H151 . C15 . H153 . 109.5 no
H152 . C15 . H153 . 109.5 no
C14 . C16 . H161 . 109.3 no
C14 . C16 . H162 . 109.5 no
H161 . C16 . H162 . 109.5 no
C14 . C16 . H163 . 109.6 no
H161 . C16 . H163 . 109.5 no
H162 . C16 . H163 . 109.5 no
Si1 . C17 . H171 . 109.5 no
Si1 . C17 . H172 . 109.4 no
H171 . C17 . H172 . 109.5 no
Si1 . C17 . H173 . 109.5 no
H171 . C17 . H173 . 109.5 no
H172 . C17 . H173 . 109.5 no
Si1 . C18 . H181 . 109.6 no
Si1 . C18 . H182 . 109.4 no
H181 . C18 . H182 . 109.5 no
Si1 . C18 . H183 . 109.4 no
H181 . C18 . H183 . 109.5 no
H182 . C18 . H183 . 109.5 no
Si1 . C19 . H191 . 109.4 no
Si1 . C19 . H192 . 109.4 no
H191 . C19 . H192 . 109.5 no
Si1 . C19 . H193 . 109.6 no
H191 . C19 . H193 . 109.5 no
H192 . C19 . H193 . 109.5 no
Si2 . C20 . H201 . 109.4 no
Si2 . C20 . H202 . 109.4 no
H201 . C20 . H202 . 109.5 no
Si2 . C20 . H203 . 109.5 no
H201 . C20 . H203 . 109.5 no
H202 . C20 . H203 . 109.5 no
Si2 . C21 . H211 . 109.5 no
Si2 . C21 . H212 . 109.4 no
H211 . C21 . H212 . 109.5 no
Si2 . C21 . H213 . 109.5 no
H211 . C21 . H213 . 109.5 no
H212 . C21 . H213 . 109.5 no
Si2 . C22 . H221 . 109.4 no
Si2 . C22 . H222 . 109.5 no
H221 . C22 . H222 . 109.5 no
Si2 . C22 . H223 . 109.5 no
H221 . C22 . H223 . 109.5 no
H222 . C22 . H223 . 109.5 no
C24 . C23 . H231 . 109.4 no
C24 . C23 . H232 . 109.5 no
H231 . C23 . H232 . 109.5 no
C24 . C23 . H233 . 109.5 no
H231 . C23 . H233 . 109.5 no
H232 . C23 . H233 . 109.5 no
C23 . C24 . O1 . 109.32(17) yes
C23 . C24 . H241 . 109.5 no
O1 . C24 . H241 . 109.5 no
C23 . C24 . H242 . 109.6 no
O1 . C24 . H242 . 109.5 no
H241 . C24 . H242 . 109.5 no
O1 . C25 . C26 . 109.46(19) yes
O1 . C25 . H251 . 109.5 no
C26 . C25 . H251 . 109.4 no
O1 . C25 . H252 . 109.5 no
C26 . C25 . H252 . 109.5 no
H251 . C25 . H252 . 109.5 no
C25 . C26 . H261 . 109.5 no
C25 . C26 . H262 . 109.5 no
H261 . C26 . H262 . 109.5 no
C25 . C26 . H263 . 109.4 no
H261 . C26 . H263 . 109.5 no
H262 . C26 . H263 . 109.5 no
C28 . C27 . H271 . 109.4 no
C28 . C27 . H272 . 109.5 no
H271 . C27 . H272 . 109.5 no
C28 . C27 . H273 . 109.5 no
H271 . C27 . H273 . 109.5 no
H272 . C27 . H273 . 109.5 no
C27 . C28 . O2 . 108.8(2) yes
C27 . C28 . H281 . 109.6 no
O2 . C28 . H281 . 109.6 no
C27 . C28 . H282 . 109.7 no
O2 . C28 . H282 . 109.6 no
H281 . C28 . H282 . 109.5 no
O2 . C29 . C30 . 105.8(3) yes
O2 . C29 . H291 . 110.4 no
C30 . C29 . H291 . 110.3 no
O2 . C29 . H292 . 110.3 no
C30 . C29 . H292 . 110.5 no
H291 . C29 . H292 . 109.5 no
C29 . C30 . H301 . 109.6 no
C29 . C30 . H302 . 109.5 no
H301 . C30 . H302 . 109.5 no
C29 . C30 . H303 . 109.3 no
H301 . C30 . H303 . 109.5 no
H302 . C30 . H303 . 109.5 no
O2 . C291 . C301 . 109.1(9) yes
O2 . C291 . H2911 . 109.8 no
C301 . C291 . H2911 . 110.6 no
O2 . C291 . H2912 . 109.2 no
C301 . C291 . H2912 . 108.7 no
H2911 . C291 . H2912 . 109.5 no
C291 . C301 . H3011 . 109.0 no
C291 . C301 . H3012 . 108.8 no
H3011 . C301 . H3012 . 109.5 no
C291 . C301 . H3013 . 110.6 no
H3011 . C301 . H3013 . 109.5 no
H3012 . C301 . H3013 . 109.5 no

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Si2 Co1 Si1 N3 -0.20(8) . . . . no
Si2 Co1 Si1 C17 158.81(7) . . . . no
Si2 Co1 Si1 C18 -96.87(7) . . . . no
Si2 Co1 Si1 C19 57.23(9) . . . . no
N1 Co1 Si1 N3 79.88(9) . . . . no
N1 Co1 Si1 C17 -121.11(8) . . . . no
N1 Co1 Si1 C18 -16.79(9) . . . . no
N1 Co1 Si1 C19 137.31(10) . . . . no
N2 Co1 Si1 N3 -124.81(9) . . . . no
N2 Co1 Si1 C17 34.20(8) . . . . no
N2 Co1 Si1 C18 138.52(9) . . . . no
N2 Co1 Si1 C19 -67.38(11) . . . . no
N3 Co1 Si1 C17 159.01(10) . . . . no
N3 Co1 Si1 C18 -96.67(11) . . . . no
N3 Co1 Si1 C19 57.43(12) . . . . no
Si1 Co1 Si2 N3 0.21(8) . . . . no
Si1 Co1 Si2 C20 -82.09(8) . . . . no
Si1 Co1 Si2 C21 73.05(10) . . . . no
Si1 Co1 Si2 C22 175.97(8) . . . . no
N1 Co1 Si2 N3 -130.98(9) . . . . no
N1 Co1 Si2 C20 146.73(9) . . . . no
N1 Co1 Si2 C21 -58.14(11) . . . . no
N1 Co1 Si2 C22 44.78(8) . . . . no
N2 Co1 Si2 N3 113.47(10) . . . . no
N2 Co1 Si2 C20 31.18(10) . . . . no
N2 Co1 Si2 C21 -173.69(11) . . . . no
N2 Co1 Si2 C22 -70.77(9) . . . . no
N3 Co1 Si2 C20 -82.30(12) . . . . no
N3 Co1 Si2 C21 72.84(13) . . . . no
N3 Co1 Si2 C22 175.76(11) . . . . no
Si1 Co1 N1 K1 89.41(6) . . . . no
Si1 Co1 N1 C1 -176.24(9) . . . . no
Si1 Co1 N1 C8 -17.50(15) . . . . no
Si2 Co1 N1 K1 149.80(5) . . . . no
Si2 Co1 N1 C1 -115.85(11) . . . . no
Si2 Co1 N1 C8 42.90(13) . . . . no
N2 Co1 N1 K1 -70.90(7) . . . . no
N2 Co1 N1 C1 23.46(12) . . . . no
N2 Co1 N1 C8 -177.80(13) . . . . no
N3 Co1 N1 K1 124.73(7) . . . . no
N3 Co1 N1 C1 -140.91(11) . . . . no
N3 Co1 N1 C8 17.83(15) . . . . no
Si1 Co1 N2 C9 -21.93(13) . . . . no
Si2 Co1 N2 C9 -102.49(11) . . . . no
N1 Co1 N2 C9 139.82(11) . . . . no
N3 Co1 N2 C9 -60.62(15) . . . . no
Si1 Co1 N3 Si2 -179.64(14) . . . . no
Si2 Co1 N3 Si1 179.64(14) . . . . no
N1 Co1 N3 Si1 -121.64(7) . . . . no
N1 Co1 N3 Si2 58.72(10) . . . . no
N2 Co1 N3 Si1 82.13(11) . . . . no
N2 Co1 N3 Si2 -97.52(10) . . . . no
O2 K1 O1 C24 -114.21(14) . . . . no
O2 K1 O1 C25 79.97(14) . . . . no
N1 K1 O1 C24 55.81(14) . . . . no
N1 K1 O1 C25 -110.01(13) . . . . no
C1 K1 O1 C24 63.16(15) . . . . no
C1 K1 O1 C25 -102.66(13) . . . . no
C2 K1 O1 C24 94.98(14) . . . . no
C2 K1 O1 C25 -70.84(14) . . . . no
C8 K1 O1 C24 77.77(14) . . . . no
C8 K1 O1 C25 -88.06(13) . . . . no
O1 K1 O2 C28 -116.9(2) . . . . no
O1 K1 O2 C29 75.53(18) . . . . no
C1 K1 O2 C28 66.7(2) . . . . no
C1 K1 O2 C29 -100.90(18) . . . . no
C2 K1 O2 C28 29.0(2) . . . . no
C2 K1 O2 C29 -138.63(17) . . . . no
O1 K1 N1 Co1 -74.13(7) . . . . no
O1 K1 N1 C1 166.40(8) . . . . no
O1 K1 N1 C8 57.36(9) . . . . no
C1 K1 N1 Co1 119.47(11) . . . . no
C1 K1 N1 C8 -109.05(12) . . . . no
C2 K1 N1 Co1 154.86(9) . . . . no
C2 K1 N1 C1 35.39(8) . . . . no
C2 K1 N1 C8 -73.65(9) . . . . no
C8 K1 N1 Co1 -131.48(12) . . . . no
C8 K1 N1 C1 109.05(12) . . . . no
O1 K1 C1 N1 -16.17(10) . . . . no
O1 K1 C1 C2 98.35(9) . . . . no
O2 K1 C1 N1 159.59(8) . . . . no
O2 K1 C1 C2 -85.89(11) . . . . no
N1 K1 C1 C2 114.52(12) . . . . no
C2 K1 C1 N1 -114.52(12) . . . . no
C8 K1 C1 N1 -37.74(8) . . . . no
C8 K1 C1 C2 76.78(9) . . . . no
O1 K1 C2 C1 -99.26(9) . . . . no
O1 K1 C2 C3 11.53(10) . . . . no
O2 K1 C2 C1 122.47(9) . . . . no
O2 K1 C2 C3 -126.74(9) . . . . no
N1 K1 C2 C1 -36.17(8) . . . . no
N1 K1 C2 C3 74.62(9) . . . . no
C1 K1 C2 C3 110.79(12) . . . . no
C8 K1 C2 C1 -74.03(9) . . . . no
C8 K1 C2 C3 36.77(8) . . . . no
O1 K1 C8 N1 -122.50(9) . . . . no
O1 K1 C8 C3 121.76(9) . . . . no
O1 K1 C8 C7 2.67(11) . . . . no
N1 K1 C8 C3 -115.74(13) . . . . no
N1 K1 C8 C7 125.17(15) . . . . no
C1 K1 C8 N1 39.39(8) . . . . no
C1 K1 C8 C3 -76.35(9) . . . . no
C1 K1 C8 C7 164.56(14) . . . . no
C2 K1 C8 N1 78.68(9) . . . . no
C2 K1 C8 C3 -37.06(8) . . . . no
C2 K1 C8 C7 -156.15(14) . . . . no
Co1 Si1 N3 Si2 179.61(15) . . . . no
C17 Si1 N3 Co1 -21.95(11) . . . . no
C17 Si1 N3 Si2 157.66(10) . . . . no
C18 Si1 N3 Co1 98.46(9) . . . . no
C18 Si1 N3 Si2 -81.93(12) . . . . no
C19 Si1 N3 Co1 -140.88(9) . . . . no
C19 Si1 N3 Si2 38.74(13) . . . . no
Co1 Si2 N3 Si1 -179.60(16) . . . . no
C20 Si2 N3 Co1 114.47(9) . . . . no
C20 Si2 N3 Si1 -65.13(12) . . . . no
C21 Si2 N3 Co1 -124.86(10) . . . . no
C21 Si2 N3 Si1 55.54(13) . . . . no
C22 Si2 N3 Co1 -4.41(12) . . . . no
C22 Si2 N3 Si1 175.99(10) . . . . no
K1 O1 C24 C23 5.2(2) . . . . no
C25 O1 C24 C23 172.24(17) . . . . no
K1 O1 C25 C26 -13.5(2) . . . . no
C24 O1 C25 C26 178.85(18) . . . . no
K1 O2 C28 C27 8.4(4) . . . . no
C29 O2 C28 C27 178.1(2) . . . . no
K1 O2 C29 C30 -7.2(3) . . . . no
C28 O2 C29 C30 -176.7(2) . . . . no
Co1 N1 C1 K1 -121.45(9) . . . . no
Co1 N1 C1 C2 164.15(10) . . . . no
K1 N1 C1 C2 -74.40(11) . . . . no
C8 N1 C1 K1 75.45(9) . . . . no
C8 N1 C1 C2 1.05(16) . . . . no
Co1 N1 C8 K1 126.34(11) . . . . no
Co1 N1 C8 C3 -162.36(10) . . . . no
Co1 N1 C8 C7 19.3(2) . . . . no
K1 N1 C8 C3 71.31(11) . . . . no
K1 N1 C8 C7 -107.01(15) . . . . no
C1 N1 C8 K1 -72.27(9) . . . . no
C1 N1 C8 C3 -0.96(16) . . . . no
C1 N1 C8 C7 -179.27(15) . . . . no
Co1 N2 C9 C10 83.19(18) . . . . no
Co1 N2 C9 C14 -93.18(16) . . . . no
K1 C1 C2 C3 -72.68(10) . . . . no
N1 C1 C2 K1 71.96(10) . . . . no
N1 C1 C2 C3 -0.73(16) . . . . no
K1 C2 C3 C4 109.68(18) . . . . no
K1 C2 C3 C8 -68.13(10) . . . . no
C1 C2 C3 C4 177.93(17) . . . . no
C1 C2 C3 C8 0.12(16) . . . . no
C2 C3 C4 C5 -177.61(16) . . . . no
C8 C3 C4 C5 0.0(2) . . . . no
C2 C3 C8 K1 68.18(10) . . . . no
C2 C3 C8 N1 0.54(16) . . . . no
C2 C3 C8 C7 178.99(13) . . . . no
C4 C3 C8 K1 -110.03(13) . . . . no
C4 C3 C8 N1 -177.68(13) . . . . no
C4 C3 C8 C7 0.8(2) . . . . no
C3 C4 C5 C6 -0.4(2) . . . . no
C4 C5 C6 C7 0.1(3) . . . . no
C5 C6 C7 C8 0.6(2) . . . . no
C6 C7 C8 K1 90.10(15) . . . . no
C6 C7 C8 N1 177.09(15) . . . . no
C6 C7 C8 C3 -1.1(2) . . . . no
N2 C9 C10 C11 -177.11(17) . . . . no
N2 C9 C10 C15 4.1(3) . . . . no
C14 C9 C10 C11 -0.7(3) . . . . no
C14 C9 C10 C15 -179.49(18) . . . . no
N2 C9 C14 C13 177.07(16) . . . . no
N2 C9 C14 C16 -0.4(3) . . . . no
C10 C9 C14 C13 0.7(3) . . . . no
C10 C9 C14 C16 -176.76(17) . . . . no
C9 C10 C11 C12 0.0(3) . . . . no
C15 C10 C11 C12 178.8(2) . . . . no
C10 C11 C12 C13 0.8(3) . . . . no
C11 C12 C13 C14 -0.9(3) . . . . no
C12 C13 C14 C9 0.1(3) . . . . no
C12 C13 C14 C16 177.6(2) . . . . no

_iucr_refine_instruction_details_constraints 
;
#
# Punched on 06/01/12 at 16:54:10
#
#LIST 12
BLOCK
CONT SCALE
CONT CO ( 1 ,X'S,U'S) UNTIL C ( 28 )
CONT C ( 29 ,X'S,U[ISO]) UNTIL C ( 301 )
SUMFIX PART(1001,OCC) AND PART(1002,OCC)
RIDE C ( 4,X'S) H ( 41,X'S)
RIDE C ( 5,X'S) H ( 51,X'S)
RIDE C ( 6,X'S) H ( 61,X'S)
RIDE C ( 7,X'S) H ( 71,X'S)
RIDE C ( 11,X'S) H ( 111,X'S)
RIDE C ( 12,X'S) H ( 121,X'S)
RIDE C ( 13,X'S) H ( 131,X'S)
RIDE C ( 15,X'S) H ( 151,X'S) H ( 152,X'S) H ( 153,X'S)
RIDE C ( 16,X'S) H ( 161,X'S) H ( 162,X'S) H ( 163,X'S)
RIDE C ( 17,X'S) H ( 171,X'S) H ( 172,X'S) H ( 173,X'S)
RIDE C ( 18,X'S) H ( 181,X'S) H ( 182,X'S) H ( 183,X'S)
RIDE C ( 19,X'S) H ( 191,X'S) H ( 192,X'S) H ( 193,X'S)
RIDE C ( 20,X'S) H ( 201,X'S) H ( 202,X'S) H ( 203,X'S)
RIDE C ( 21,X'S) H ( 211,X'S) H ( 212,X'S) H ( 213,X'S)
RIDE C ( 22,X'S) H ( 221,X'S) H ( 222,X'S) H ( 223,X'S)
RIDE C ( 23,X'S) H ( 231,X'S) H ( 232,X'S) H ( 233,X'S)
RIDE C ( 24,X'S) H ( 241,X'S) H ( 242,X'S)
RIDE C ( 25,X'S) H ( 251,X'S) H ( 252,X'S)
RIDE C ( 26,X'S) H ( 261,X'S) H ( 262,X'S) H ( 263,X'S)
RIDE C ( 27,X'S) H ( 271,X'S) H ( 272,X'S) H ( 273,X'S)
RIDE C ( 28,X'S) H ( 281,X'S) H ( 282,X'S)
RIDE C ( 29,X'S) H ( 291,X'S) H ( 292,X'S)
RIDE C ( 30,X'S) H ( 301,X'S) H ( 302,X'S) H ( 303,X'S)
RIDE C ( 291,X'S) H (2911,X'S) H (2912,X'S)
RIDE C ( 301,X'S) H (3011,X'S) H (3012,X'S) H (3013,X'S)
END
;

_iucr_refine_instruction_details_restraints 
;
#
# Punched on 06/01/12 at 16:54:10
#
#LIST 16
NO
REM HREST START (DO NOT REMOVE THIS LINE)
REM HREST END (DO NOT REMOVE THIS LINE)
END
;


###########################END##########################

#Complex 2
data_12083
_database_code_depnum_ccdc_archive 'CCDC 886141'
#TrackingRef '- new_compiled_cif - 2012_08_10.txt'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C60 H102 Co2 K N6 O8 Si4'
_chemical_formula_weight         1304.80

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Orthorhombic
#_symmetry_space_group_name_H-M Fdd2

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'x+1/4, -y+1/4, z+1/4'
'-x+1/4, y+1/4, z+1/4'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'x+1/4, -y+3/4, z+3/4'
'-x+1/4, y+3/4, z+3/4'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'x+3/4, -y+1/4, z+3/4'
'-x+3/4, y+1/4, z+3/4'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'x+3/4, -y+3/4, z+1/4'
'-x+3/4, y+3/4, z+1/4'

_cell_length_a                   37.418(3)
_cell_length_b                   48.552(2)
_cell_length_c                   31.7292(14)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     57643(5)
_cell_formula_units_Z            32
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       irregular
_exptl_crystal_colour            'dark purple'
_exptl_crystal_size_max          0.932
_exptl_crystal_size_mid          0.376
_exptl_crystal_size_min          0.266
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.203
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             22304
_exptl_absorpt_coefficient_mu    0.635
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.788
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Kappa Apex2'
_diffrn_measurement_method       '\f & \w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            138041
_diffrn_reflns_av_R_equivalents  0.0443
_diffrn_reflns_av_sigmaI/netI    0.0422
_diffrn_reflns_limit_h_min       -49
_diffrn_reflns_limit_h_max       50
_diffrn_reflns_limit_k_min       -63
_diffrn_reflns_limit_k_max       64
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_theta_min         1.80
_diffrn_reflns_theta_max         28.42
_reflns_number_total             34323
_reflns_number_gt                22023
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.3618P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.506(15)
_refine_ls_number_reflns         34323
_refine_ls_number_parameters     1443
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1290
_refine_ls_R_factor_gt           0.0732
_refine_ls_wR_factor_ref         0.2233
_refine_ls_wR_factor_gt          0.1796
_refine_ls_goodness_of_fit_ref   1.390
_refine_ls_restrained_S_all      1.390
_refine_ls_shift/su_max          0.047
_refine_ls_shift/su_mean         0.001

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C31A C 0.42982(14) 0.94707(6) 0.38203(15) 0.086(2) Uani 0.774(14) 1 d PG A 5
C36A C 0.46608(14) 0.95253(6) 0.38667(16) 0.086(2) Uani 0.774(14) 1 d PG A 5
C35A C 0.49079(13) 0.93956(6) 0.3607(2) 0.086(2) Uani 0.774(14) 1 d PG A 5
C34A C 0.47926(14) 0.92113(6) 0.33004(17) 0.086(2) Uani 0.774(14) 1 d PG A 5
C33A C 0.44300(15) 0.91567(6) 0.32540(14) 0.086(2) Uani 0.774(14) 1 d PG A 5
C32A C 0.41829(13) 0.92864(6) 0.35139(15) 0.070(3) Uani 0.774(14) 1 d PG A 5
C31B C 0.42494(13) 0.94413(6) 0.37198(15) 0.023(5) Uiso 0.226(14) 1 d PG A 4
C36B C 0.46176(13) 0.94689(6) 0.36801(15) 0.053(7) Uiso 0.226(14) 1 d PG A 4
C35B C 0.48012(14) 0.93152(6) 0.33806(18) 0.030(5) Uiso 0.226(14) 1 d PG A 4
C34B C 0.46167(16) 0.91338(6) 0.31208(15) 0.051(7) Uiso 0.226(14) 1 d PG A 4
C33B C 0.42484(16) 0.91062(6) 0.31605(14) 0.16(2) Uiso 0.226(14) 1 d PG A 4
C32B C 0.40648(13) 0.92599(6) 0.34600(17) 0.087(14) Uiso 0.226(14) 1 d PG A 4
C74A C 0.43308(13) 0.44708(6) 0.37250(15) 0.028(3) Uani 0.407(16) 1 d PG B 1
C75A C 0.42311(14) 0.42935(6) 0.34017(15) 0.049(3) Uani 0.407(16) 1 d PG B 1
C76A C 0.44909(17) 0.41552(6) 0.31710(16) 0.049(3) Uani 0.407(16) 1 d PG B 1
C77A C 0.48505(16) 0.41941(6) 0.3264(2) 0.049(3) Uani 0.407(16) 1 d PG B 1
C78A C 0.49502(13) 0.43713(6) 0.3587(2) 0.049(3) Uani 0.407(16) 1 d PG B 1
C79A C 0.46903(13) 0.45096(6) 0.38177(17) 0.042(4) Uani 0.407(16) 1 d PG B 1
C74B C 0.42583(13) 0.44575(6) 0.36228(15) 0.0541(18) Uani 0.593(16) 1 d PG B 2
C79B C 0.46269(13) 0.44660(6) 0.36757(16) 0.0541(18) Uani 0.593(16) 1 d PG B 2
C78B C 0.48457(14) 0.42978(6) 0.3433(2) 0.0541(18) Uani 0.593(16) 1 d PG B 2
C77B C 0.46959(18) 0.41211(6) 0.31366(18) 0.0541(18) Uani 0.593(16) 1 d PG B 2
C76B C 0.43273(18) 0.41126(6) 0.30837(15) 0.0541(18) Uani 0.593(16) 1 d PG B 2
C75B C 0.41085(15) 0.42809(6) 0.33268(17) 0.0541(18) Uani 0.593(16) 1 d PG B 2
Co1 Co 0.361355(17) 1.061517(13) 0.44831(2) 0.03742(19) Uani 1 1 d . . .
Co3 Co 0.384864(15) 0.438880(12) 0.44023(2) 0.03366(17) Uani 1 1 d . B .
Co2 Co 0.38252(2) 0.937375(13) 0.45111(2) 0.0417(2) Uani 1 1 d . A .
Co4 Co 0.362918(16) 0.562903(12) 0.43767(2) 0.03449(18) Uani 1 1 d . . .
N1 N 0.37551(11) 1.03022(8) 0.41446(14) 0.0379(9) Uani 1 1 d . A .
N2 N 0.34343(11) 1.04095(8) 0.49516(14) 0.0367(9) Uani 1 1 d . A .
N3 N 0.37755(11) 1.09833(8) 0.43832(17) 0.0429(10) Uani 1 1 d . . .
Si2 Si 0.34449(4) 1.12085(3) 0.42517(6) 0.0453(4) Uani 1 1 d . . .
Si1 Si 0.42270(4) 1.10489(3) 0.43961(7) 0.0533(4) Uani 1 1 d . . .
N7 N 0.36855(10) 0.47038(8) 0.47370(14) 0.0327(9) Uani 1 1 d . . .
N6 N 0.37328(12) 0.89908(9) 0.45882(15) 0.0426(11) Uani 1 1 d . . .
N9 N 0.36831(10) 0.40198(8) 0.44766(16) 0.0374(9) Uani 1 1 d . . .
N5 N 0.40098(12) 0.95838(9) 0.40499(16) 0.0468(11) Uani 1 1 d . . .
N4 N 0.36395(11) 0.96831(9) 0.48277(15) 0.0386(10) Uani 1 1 d . . .
N8 N 0.40541(10) 0.46031(8) 0.39550(15) 0.0368(10) Uani 1 1 d . . .
C45 C 0.34772(12) 0.51414(10) 0.48708(15) 0.0307(10) Uani 1 1 d . . .
C9 C 0.37665(12) 1.00343(10) 0.42929(16) 0.0346(11) Uani 1 1 d . . .
C52 C 0.38240(11) 0.50529(9) 0.41980(16) 0.0284(9) Uani 1 1 d . . .
C1 C 0.36299(12) 0.99565(10) 0.46916(16) 0.0343(11) Uani 1 1 d . A .
C2 C 0.34771(12) 1.01328(10) 0.49963(18) 0.0350(11) Uani 1 1 d . . .
C17 C 0.32193(13) 1.05533(10) 0.52473(17) 0.0387(11) Uani 1 1 d . . .
C6 C 0.33106(15) 0.95103(12) 0.5890(2) 0.0487(14) Uani 1 1 d . A .
H6 H 0.3280 0.9361 0.6080 0.058 Uiso 1 1 calc R . .
C44 C 0.36711(11) 0.49698(9) 0.45849(15) 0.0274(9) Uani 1 1 d . B .
C4 C 0.34901(12) 0.96898(11) 0.52256(16) 0.0375(11) Uani 1 1 d . A .
C3 C 0.33868(12) 0.99555(11) 0.53463(18) 0.0379(11) Uani 1 1 d . A .
C55 C 0.39960(12) 0.53247(10) 0.36783(17) 0.0332(11) Uani 1 1 d . . .
C51 C 0.31856(13) 0.50034(11) 0.56010(16) 0.0400(12) Uani 1 1 d . . .
H51 H 0.3089 0.5178 0.5672 0.048 Uiso 1 1 calc R . .
C48 C 0.34740(14) 0.44789(11) 0.53941(18) 0.0400(12) Uani 1 1 d . . .
H48 H 0.3569 0.4303 0.5326 0.048 Uiso 1 1 calc R . .
C54 C 0.41252(12) 0.50568(10) 0.35672(17) 0.0355(11) Uani 1 1 d . B .
C56 C 0.40502(13) 0.55509(10) 0.34139(18) 0.0371(11) Uani 1 1 d . B .
H56 H 0.3962 0.5728 0.3489 0.044 Uiso 1 1 calc R . .
C57 C 0.42324(15) 0.55127(11) 0.3046(2) 0.0497(14) Uani 1 1 d . . .
H57 H 0.4272 0.5665 0.2864 0.060 Uiso 1 1 calc R B .
C8 C 0.32442(15) 0.99975(12) 0.5759(2) 0.0487(14) Uani 1 1 d . . .
H8 H 0.3175 1.0176 0.5850 0.058 Uiso 1 1 calc R A .
C47 C 0.35145(12) 0.47007(11) 0.51226(16) 0.0360(11) Uani 1 1 d . . .
C11 C 0.40379(15) 1.00315(11) 0.36383(19) 0.0449(13) Uani 1 1 d . . .
C49 C 0.32908(15) 0.45223(11) 0.57672(19) 0.0463(13) Uani 1 1 d . . .
H49 H 0.3260 0.4374 0.5959 0.056 Uiso 1 1 calc R . .
C19 C 0.31715(19) 1.09039(11) 0.5790(2) 0.0571(15) Uani 1 1 d . . .
H19 H 0.3282 1.1030 0.5978 0.068 Uiso 1 1 calc R A .
C5 C 0.34531(14) 0.94623(11) 0.5494(2) 0.0448(13) Uani 1 1 d . . .
H5 H 0.3523 0.9283 0.5408 0.054 Uiso 1 1 calc R A .
C50 C 0.31484(15) 0.47869(12) 0.58664(17) 0.0452(13) Uani 1 1 d . . .
H50 H 0.3024 0.4812 0.6125 0.054 Uiso 1 1 calc R . .
C10 C 0.39438(14) 0.98536(11) 0.39883(18) 0.0440(12) Uani 1 1 d . A .
C18 C 0.33815(15) 1.07410(10) 0.55263(17) 0.0432(12) Uani 1 1 d . A .
C53 C 0.40118(11) 0.48752(10) 0.39059(17) 0.0325(10) Uani 1 1 d . B .
C13 C 0.39565(17) 1.05194(12) 0.3478(2) 0.0522(14) Uani 1 1 d . . .
H13 H 0.3870 1.0697 0.3551 0.063 Uiso 1 1 calc R A .
C14 C 0.41269(17) 1.04759(13) 0.3096(2) 0.0584(16) Uani 1 1 d . A .
H14 H 0.4156 1.0625 0.2906 0.070 Uiso 1 1 calc R . .
C46 C 0.33707(12) 0.49643(10) 0.52150(16) 0.0323(10) Uani 1 1 d . . .
C58 C 0.43619(17) 0.52526(11) 0.2932(2) 0.0533(16) Uani 1 1 d . B .
H58 H 0.4486 0.5232 0.2673 0.064 Uiso 1 1 calc R . .
C12 C 0.39146(15) 1.02991(11) 0.37545(19) 0.0445(12) Uani 1 1 d . A .
C59 C 0.43138(16) 0.50259(11) 0.31868(19) 0.0492(14) Uani 1 1 d . . .
H59 H 0.4407 0.4851 0.3107 0.059 Uiso 1 1 calc R B .
C20 C 0.2805(2) 1.08823(13) 0.5780(3) 0.0691(19) Uani 1 1 d . A .
H20 H 0.2663 1.1000 0.5950 0.083 Uiso 1 1 calc R . .
C16 C 0.42066(18) 0.99908(13) 0.3257(2) 0.0622(17) Uani 1 1 d . A .
H16 H 0.4288 0.9813 0.3178 0.075 Uiso 1 1 calc R . .
C23 C 0.26713(16) 1.03233(15) 0.4958(3) 0.070(2) Uani 1 1 d . . .
H23A H 0.2778 1.0141 0.5001 0.104 Uiso 1 1 calc R A .
H23B H 0.2707 1.0381 0.4665 0.104 Uiso 1 1 calc R . .
H23C H 0.2415 1.0315 0.5019 0.104 Uiso 1 1 calc R . .
C21 C 0.26440(16) 1.06924(14) 0.5524(3) 0.065(2) Uani 1 1 d . . .
H21 H 0.2392 1.0671 0.5534 0.078 Uiso 1 1 calc R A .
C15 C 0.4256(2) 1.02176(13) 0.2985(2) 0.069(2) Uani 1 1 d . . .
H15 H 0.4378 1.0193 0.2725 0.083 Uiso 1 1 calc R A .
C22 C 0.28456(15) 1.05275(11) 0.5248(2) 0.0502(14) Uani 1 1 d . A .
C24 C 0.37813(18) 1.07613(14) 0.5555(2) 0.0631(17) Uani 1 1 d . . .
H24A H 0.3882 1.0579 0.5611 0.095 Uiso 1 1 calc R A .
H24B H 0.3846 1.0887 0.5785 0.095 Uiso 1 1 calc R . .
H24C H 0.3877 1.0832 0.5289 0.095 Uiso 1 1 calc R . .
C7 C 0.32106(18) 0.97789(13) 0.6013(2) 0.0617(17) Uani 1 1 d . A .
H7 H 0.3116 0.9806 0.6288 0.074 Uiso 1 1 calc R . .
Si3 Si 0.41075(5) 0.88016(4) 0.46852(6) 0.0526(4) Uani 1 1 d . . .
Si4 Si 0.33143(5) 0.88653(4) 0.45221(7) 0.0668(5) Uani 1 1 d . . .
C25 C 0.30140(15) 1.10869(13) 0.4486(3) 0.0610(16) Uani 1 1 d . . .
H25A H 0.2962 1.0900 0.4386 0.092 Uiso 1 1 calc R . .
H25B H 0.2820 1.1211 0.4402 0.092 Uiso 1 1 calc R . .
H25C H 0.3034 1.1086 0.4794 0.092 Uiso 1 1 calc R . .
C29 C 0.4390(2) 1.12277(14) 0.3905(3) 0.076(2) Uani 1 1 d . . .
H29A H 0.4312 1.1124 0.3656 0.115 Uiso 1 1 calc R . .
H29B H 0.4651 1.1238 0.3909 0.115 Uiso 1 1 calc R . .
H29C H 0.4290 1.1414 0.3893 0.115 Uiso 1 1 calc R . .
C27 C 0.35285(19) 1.15653(12) 0.4445(3) 0.0657(17) Uani 1 1 d . . .
H27A H 0.3595 1.1559 0.4744 0.099 Uiso 1 1 calc R . .
H27B H 0.3311 1.1676 0.4410 0.099 Uiso 1 1 calc R . .
H27C H 0.3723 1.1648 0.4282 0.099 Uiso 1 1 calc R . .
C28 C 0.4360(2) 1.12660(15) 0.4855(3) 0.072(2) Uani 1 1 d . . .
H28A H 0.4263 1.1452 0.4820 0.109 Uiso 1 1 calc R . .
H28B H 0.4622 1.1275 0.4871 0.109 Uiso 1 1 calc R . .
H28C H 0.4266 1.1185 0.5115 0.109 Uiso 1 1 calc R . .
C30 C 0.44883(16) 1.07219(15) 0.4460(3) 0.075(2) Uani 1 1 d . . .
H30A H 0.4390 1.0615 0.4696 0.113 Uiso 1 1 calc R . .
H30B H 0.4739 1.0766 0.4518 0.113 Uiso 1 1 calc R . .
H30C H 0.4472 1.0613 0.4201 0.113 Uiso 1 1 calc R . .
C26 C 0.3378(2) 1.12454(15) 0.3673(2) 0.0724(19) Uani 1 1 d . . .
H26A H 0.3587 1.1337 0.3548 0.109 Uiso 1 1 calc R . .
H26B H 0.3164 1.1356 0.3619 0.109 Uiso 1 1 calc R . .
H26C H 0.3349 1.1063 0.3546 0.109 Uiso 1 1 calc R . .
N11 N 0.34076(10) 0.54157(8) 0.48079(14) 0.0352(9) Uani 1 1 d . . .
N12 N 0.37833(12) 0.60048(8) 0.43400(17) 0.0444(11) Uani 1 1 d . . .
N10 N 0.38155(10) 0.53209(8) 0.40579(14) 0.0329(9) Uani 1 1 d . B .
Si8 Si 0.42202(4) 0.60767(3) 0.44482(7) 0.0525(4) Uani 1 1 d . . .
Si5 Si 0.32350(4) 0.39580(3) 0.44190(6) 0.0435(3) Uani 1 1 d . . .
Si7 Si 0.34425(5) 0.62225(3) 0.42154(6) 0.0509(4) Uani 1 1 d . . .
Si6 Si 0.39974(4) 0.37889(3) 0.46360(5) 0.0440(4) Uani 1 1 d . . .
C83 C 0.30323(16) 0.38015(15) 0.4904(2) 0.0594(17) Uani 1 1 d . . .
H83A H 0.3145 0.3623 0.4961 0.089 Uiso 1 1 calc R . .
H83B H 0.2775 0.3775 0.4860 0.089 Uiso 1 1 calc R . .
H83C H 0.3070 0.3925 0.5145 0.089 Uiso 1 1 calc R . .
C86 C 0.39056(19) 0.34239(12) 0.4457(3) 0.0680(18) Uani 1 1 d . . .
H86A H 0.3681 0.3360 0.4580 0.102 Uiso 1 1 calc R . .
H86B H 0.4101 0.3304 0.4548 0.102 Uiso 1 1 calc R . .
H86C H 0.3887 0.3419 0.4149 0.102 Uiso 1 1 calc R . .
C67 C 0.36190(18) 0.57652(14) 0.5491(2) 0.0602(17) Uani 1 1 d . . .
H67A H 0.3642 0.5906 0.5711 0.090 Uiso 1 1 calc R . .
H67B H 0.3737 0.5829 0.5233 0.090 Uiso 1 1 calc R . .
H67C H 0.3731 0.5594 0.5586 0.090 Uiso 1 1 calc R . .
C65 C 0.27853(14) 0.54895(11) 0.4972(2) 0.0486(13) Uani 1 1 d . . .
C82 C 0.29922(15) 0.42853(12) 0.4304(3) 0.0603(18) Uani 1 1 d . . .
H82A H 0.2981 0.4398 0.4560 0.091 Uiso 1 1 calc R . .
H82B H 0.2749 0.4243 0.4209 0.091 Uiso 1 1 calc R . .
H82C H 0.3119 0.4387 0.4083 0.091 Uiso 1 1 calc R . .
C60 C 0.31404(13) 0.55382(10) 0.50645(16) 0.0374(11) Uani 1 1 d . . .
C84 C 0.31273(19) 0.37193(14) 0.3968(2) 0.0635(18) Uani 1 1 d . . .
H84A H 0.3237 0.3790 0.3709 0.095 Uiso 1 1 calc R . .
H84B H 0.2868 0.3709 0.3932 0.095 Uiso 1 1 calc R . .
H84C H 0.3222 0.3535 0.4030 0.095 Uiso 1 1 calc R . .
C85 C 0.44477(14) 0.38999(14) 0.4436(3) 0.0663(18) Uani 1 1 d . . .
H85A H 0.4430 0.3945 0.4135 0.099 Uiso 1 1 calc R . .
H85B H 0.4620 0.3750 0.4475 0.099 Uiso 1 1 calc R . .
H85C H 0.4528 0.4062 0.4593 0.099 Uiso 1 1 calc R . .
C62 C 0.29708(19) 0.58318(13) 0.56423(19) 0.0583(16) Uani 1 1 d . . .
H62 H 0.3028 0.5957 0.5863 0.070 Uiso 1 1 calc R . .
C61 C 0.32394(15) 0.57156(10) 0.54041(17) 0.0441(12) Uani 1 1 d . . .
C66 C 0.26735(15) 0.53129(13) 0.4605(2) 0.0560(15) Uani 1 1 d . . .
H66A H 0.2747 0.5401 0.4341 0.084 Uiso 1 1 calc R . .
H66B H 0.2413 0.5291 0.4607 0.084 Uiso 1 1 calc R . .
H66C H 0.2787 0.5132 0.4628 0.084 Uiso 1 1 calc R . .
C87 C 0.4017(2) 0.37746(14) 0.5224(2) 0.0679(18) Uani 1 1 d . . .
H87A H 0.4025 0.3962 0.5338 0.102 Uiso 1 1 calc R . .
H87B H 0.4231 0.3674 0.5312 0.102 Uiso 1 1 calc R . .
H87C H 0.3804 0.3680 0.5332 0.102 Uiso 1 1 calc R . .
K1 K 0.5000 0.5000 0.13437(5) 0.0414(4) Uani 1 2 d S . .
K2 K 0.5000 0.0000 0.11461(7) 0.0578(5) Uani 1 2 d S . .
K3 K 0.25773(3) 0.50308(3) 0.76363(4) 0.0495(3) Uani 1 1 d . . .
C80A C 0.3813(8) 0.4236(5) 0.3295(7) 0.053(7) Uani 0.407(16) 1 d P B 1
C81A C 0.4815(6) 0.4678(5) 0.4209(6) 0.058(6) Uani 0.407(16) 1 d P B 1
C72 C 0.4463(2) 0.62354(15) 0.3993(3) 0.073(2) Uani 1 1 d . . .
H72A H 0.4449 0.6112 0.3749 0.109 Uiso 1 1 calc R . .
H72B H 0.4714 0.6264 0.4069 0.109 Uiso 1 1 calc R . .
H72C H 0.4353 0.6413 0.3923 0.109 Uiso 1 1 calc R . .
C70 C 0.3214(3) 0.63624(19) 0.4694(3) 0.110(4) Uani 1 1 d . . .
H70A H 0.3130 0.6210 0.4870 0.165 Uiso 1 1 calc R . .
H70B H 0.3010 0.6476 0.4608 0.165 Uiso 1 1 calc R . .
H70C H 0.3382 0.6475 0.4856 0.165 Uiso 1 1 calc R . .
C69 C 0.3582(2) 0.65307(14) 0.3895(3) 0.075(2) Uani 1 1 d . . .
H69A H 0.3771 0.6630 0.4043 0.112 Uiso 1 1 calc R . .
H69B H 0.3376 0.6653 0.3854 0.112 Uiso 1 1 calc R . .
H69C H 0.3670 0.6469 0.3620 0.112 Uiso 1 1 calc R . .
C68 C 0.3100(2) 0.60260(17) 0.3922(3) 0.089(3) Uani 1 1 d . . .
H68A H 0.3206 0.5950 0.3665 0.134 Uiso 1 1 calc R . .
H68B H 0.2901 0.6148 0.3848 0.134 Uiso 1 1 calc R . .
H68C H 0.3011 0.5875 0.4099 0.134 Uiso 1 1 calc R . .
C73 C 0.44604(17) 0.57544(16) 0.4597(3) 0.076(2) Uani 1 1 d . . .
H73A H 0.4364 0.5684 0.4863 0.114 Uiso 1 1 calc R . .
H73B H 0.4716 0.5794 0.4631 0.114 Uiso 1 1 calc R . .
H73C H 0.4428 0.5616 0.4375 0.114 Uiso 1 1 calc R . .
C71 C 0.4274(3) 0.63201(17) 0.4903(3) 0.089(3) Uani 1 1 d . . .
H71A H 0.4119 0.6481 0.4861 0.134 Uiso 1 1 calc R . .
H71B H 0.4523 0.6380 0.4920 0.134 Uiso 1 1 calc R . .
H71C H 0.4207 0.6227 0.5165 0.134 Uiso 1 1 calc R . .
C63 C 0.26069(19) 0.57643(15) 0.5558(2) 0.0669(19) Uani 1 1 d . . .
H63 H 0.2424 0.5836 0.5735 0.080 Uiso 1 1 calc R . .
C64 C 0.25178(17) 0.56001(15) 0.5230(2) 0.0640(18) Uani 1 1 d . . .
H64 H 0.2274 0.5560 0.5174 0.077 Uiso 1 1 calc R . .
O1 O 0.52228(11) 0.54463(8) 0.18708(14) 0.0557(10) Uani 1 1 d . . .
O2 O 0.43843(11) 0.50549(8) 0.18399(15) 0.0615(11) Uani 1 1 d . . .
O3 O 0.54930(11) 0.52052(10) 0.08043(16) 0.0716(13) Uani 1 1 d . . .
O4 O 0.46125(12) 0.53669(10) 0.07999(17) 0.0734(13) Uani 1 1 d . . .
C105 C 0.49558(19) 0.56304(13) 0.2004(3) 0.0664(18) Uani 1 1 d . . .
H10A H 0.4771 0.5529 0.2158 0.100 Uiso 1 1 calc R . .
H10B H 0.4849 0.5720 0.1757 0.100 Uiso 1 1 calc R . .
H10C H 0.5061 0.5770 0.2188 0.100 Uiso 1 1 calc R . .
C104 C 0.54161(17) 0.53388(12) 0.2224(2) 0.0556(15) Uani 1 1 d . . .
H10D H 0.5260 0.5217 0.2393 0.067 Uiso 1 1 calc R . .
H10E H 0.5500 0.5491 0.2406 0.067 Uiso 1 1 calc R . .
C107 C 0.42708(16) 0.48208(12) 0.2058(2) 0.0570(15) Uani 1 1 d . . .
H10F H 0.4129 0.4702 0.1867 0.068 Uiso 1 1 calc R . .
H10G H 0.4115 0.4876 0.2295 0.068 Uiso 1 1 calc R . .
C108 C 0.5690(2) 0.50232(19) 0.0541(3) 0.085(2) Uani 1 1 d . . .
H10H H 0.5908 0.4961 0.0690 0.102 Uiso 1 1 calc R . .
H10I H 0.5765 0.5121 0.0281 0.102 Uiso 1 1 calc R . .
C110 C 0.4526(2) 0.52102(18) 0.0431(2) 0.078(2) Uani 1 1 d . . .
H11A H 0.4395 0.5328 0.0229 0.093 Uiso 1 1 calc R . .
H11B H 0.4749 0.5147 0.0293 0.093 Uiso 1 1 calc R . .
C106 C 0.4091(2) 0.52172(15) 0.1714(3) 0.078(2) Uani 1 1 d . . .
H10J H 0.3935 0.5109 0.1530 0.118 Uiso 1 1 calc R . .
H10K H 0.4178 0.5379 0.1560 0.118 Uiso 1 1 calc R . .
H10L H 0.3958 0.5277 0.1963 0.118 Uiso 1 1 calc R . .
C111 C 0.4783(2) 0.56197(16) 0.0700(3) 0.087(2) Uani 1 1 d . . .
H11C H 0.5006 0.5583 0.0549 0.130 Uiso 1 1 calc R . .
H11D H 0.4836 0.5720 0.0961 0.130 Uiso 1 1 calc R . .
H11E H 0.4624 0.5731 0.0523 0.130 Uiso 1 1 calc R . .
O6 O 0.5224(2) 0.03392(18) 0.1818(3) 0.135(3) Uani 1 1 d . . .
O5 O 0.43005(15) 0.00647(14) 0.1473(3) 0.110(2) Uani 1 1 d . . .
O15 O 0.26090(14) 0.47238(10) 0.68732(16) 0.0726(13) Uani 1 1 d . . .
O8 O 0.28808(15) 0.54159(10) 0.7065(2) 0.0841(16) Uani 1 1 d . . .
O10 O 0.29295(12) 0.50233(11) 0.84016(15) 0.0712(13) Uani 1 1 d . . .
O11 O 0.25544(15) 0.55019(11) 0.81960(19) 0.0853(16) Uani 1 1 d . . .
O14 O 0.31682(14) 0.46919(14) 0.74638(17) 0.0933(18) Uani 1 1 d . . .
O9 O 0.21395(14) 0.53357(10) 0.70895(19) 0.0813(15) Uani 1 1 d . . .
O13 O 0.19305(15) 0.50034(12) 0.8026(2) 0.105(2) Uani 1 1 d . . .
O12 O 0.22690(18) 0.44991(12) 0.7844(2) 0.0998(19) Uani 1 1 d . . .
C39 C 0.4332(2) 0.86669(14) 0.4202(2) 0.075(2) Uani 1 1 d . . .
H39A H 0.4177 0.8531 0.4065 0.112 Uiso 1 1 calc R . .
H39B H 0.4558 0.8580 0.4279 0.112 Uiso 1 1 calc R . .
H39C H 0.4378 0.8819 0.4007 0.112 Uiso 1 1 calc R . .
C43 C 0.3101(2) 0.87463(16) 0.5026(3) 0.085(3) Uani 1 1 d . . .
H43A H 0.3271 0.8633 0.5185 0.128 Uiso 1 1 calc R . .
H43B H 0.2888 0.8637 0.4962 0.128 Uiso 1 1 calc R . .
H43C H 0.3033 0.8907 0.5196 0.128 Uiso 1 1 calc R . .
C40 C 0.4022(2) 0.84983(15) 0.5029(3) 0.081(2) Uani 1 1 d . . .
H40A H 0.3918 0.8560 0.5296 0.122 Uiso 1 1 calc R . .
H40B H 0.4247 0.8402 0.5083 0.122 Uiso 1 1 calc R . .
H40C H 0.3855 0.8373 0.4887 0.122 Uiso 1 1 calc R . .
C42 C 0.3015(2) 0.9132(2) 0.4277(3) 0.108(3) Uani 1 1 d . . .
H42A H 0.3037 0.9305 0.4433 0.162 Uiso 1 1 calc R . .
H42B H 0.2767 0.9068 0.4288 0.162 Uiso 1 1 calc R . .
H42C H 0.3086 0.9161 0.3983 0.162 Uiso 1 1 calc R . .
C38 C 0.4456(2) 0.9024(2) 0.4958(4) 0.104(3) Uani 1 1 d . . .
H38A H 0.4548 0.9161 0.4758 0.157 Uiso 1 1 calc R . .
H38B H 0.4653 0.8908 0.5056 0.157 Uiso 1 1 calc R . .
H38C H 0.4347 0.9118 0.5199 0.157 Uiso 1 1 calc R . .
C41 C 0.3315(3) 0.8552(2) 0.4161(4) 0.133(5) Uani 1 1 d . . .
H41A H 0.3328 0.8613 0.3867 0.199 Uiso 1 1 calc R . .
H41B H 0.3094 0.8447 0.4204 0.199 Uiso 1 1 calc R . .
H41C H 0.3522 0.8436 0.4226 0.199 Uiso 1 1 calc R . .
C90 C 0.2305(3) 0.55551(17) 0.6865(3) 0.091(3) Uani 1 1 d . . .
H90A H 0.2342 0.5716 0.7051 0.109 Uiso 1 1 calc R . .
H90B H 0.2155 0.5612 0.6623 0.109 Uiso 1 1 calc R . .
C102 C 0.2820(2) 0.44853(15) 0.6902(3) 0.085(2) Uani 1 1 d . . .
H10M H 0.2841 0.4395 0.6623 0.102 Uiso 1 1 calc R . .
H10N H 0.2713 0.4353 0.7103 0.102 Uiso 1 1 calc R . .
C99 C 0.1889(2) 0.5076(2) 0.8461(3) 0.099(3) Uani 1 1 d . . .
H99A H 0.1634 0.5098 0.8525 0.149 Uiso 1 1 calc R . .
H99B H 0.2014 0.5249 0.8518 0.149 Uiso 1 1 calc R . .
H99C H 0.1989 0.4929 0.8638 0.149 Uiso 1 1 calc R . .
C100 C 0.3505(2) 0.4764(2) 0.7650(3) 0.108(3) Uani 1 1 d . . .
H10O H 0.3658 0.4601 0.7665 0.162 Uiso 1 1 calc R . .
H10P H 0.3466 0.4836 0.7935 0.162 Uiso 1 1 calc R . .
H10Q H 0.3622 0.4906 0.7478 0.162 Uiso 1 1 calc R . .
C89 C 0.2660(3) 0.54411(17) 0.6715(3) 0.094(3) Uani 1 1 d . . .
H89A H 0.2625 0.5259 0.6580 0.113 Uiso 1 1 calc R . .
H89B H 0.2769 0.5567 0.6506 0.113 Uiso 1 1 calc R . .
C91 C 0.1769(2) 0.5392(2) 0.7211(4) 0.112(4) Uani 1 1 d . . .
H91A H 0.1766 0.5529 0.7438 0.167 Uiso 1 1 calc R . .
H91B H 0.1657 0.5221 0.7311 0.167 Uiso 1 1 calc R . .
H91C H 0.1637 0.5462 0.6967 0.167 Uiso 1 1 calc R . .
C101 C 0.3190(2) 0.45811(17) 0.7060(3) 0.083(2) Uani 1 1 d . . .
H10R H 0.3356 0.4423 0.7061 0.100 Uiso 1 1 calc R . .
H10S H 0.3287 0.4722 0.6864 0.100 Uiso 1 1 calc R . .
C92 C 0.2970(2) 0.4771(2) 0.8609(3) 0.108(3) Uani 1 1 d . . .
H92A H 0.3189 0.4774 0.8778 0.162 Uiso 1 1 calc R . .
H92B H 0.2985 0.4623 0.8400 0.162 Uiso 1 1 calc R . .
H92C H 0.2764 0.4739 0.8793 0.162 Uiso 1 1 calc R . .
C103 C 0.2262(3) 0.46481(18) 0.6721(3) 0.102(3) Uani 1 1 d . . .
H10T H 0.2286 0.4549 0.6454 0.152 Uiso 1 1 calc R . .
H10U H 0.2119 0.4815 0.6677 0.152 Uiso 1 1 calc R . .
H10V H 0.2144 0.4530 0.6929 0.152 Uiso 1 1 calc R . .
C97 C 0.1902(2) 0.4519(2) 0.8004(5) 0.122(4) Uani 1 1 d . . .
H97A H 0.1760 0.4363 0.7894 0.146 Uiso 1 1 calc R . .
H97B H 0.1905 0.4507 0.8315 0.146 Uiso 1 1 calc R . .
C93 C 0.2883(2) 0.5247(2) 0.8685(3) 0.102(3) Uani 1 1 d . . .
H93A H 0.3085 0.5252 0.8887 0.123 Uiso 1 1 calc R . .
H93B H 0.2660 0.5220 0.8848 0.123 Uiso 1 1 calc R . .
C95 C 0.2470(3) 0.57626(17) 0.8050(4) 0.100(3) Uani 1 1 d . . .
H95A H 0.2482 0.5894 0.8284 0.150 Uiso 1 1 calc R . .
H95B H 0.2228 0.5762 0.7933 0.150 Uiso 1 1 calc R . .
H95C H 0.2641 0.5817 0.7831 0.150 Uiso 1 1 calc R . .
C94 C 0.2865(3) 0.5512(2) 0.8453(3) 0.102(3) Uani 1 1 d . . .
H94A H 0.2849 0.5668 0.8653 0.123 Uiso 1 1 calc R . .
H94B H 0.3081 0.5536 0.8276 0.123 Uiso 1 1 calc R . .
C88 C 0.3241(2) 0.53639(18) 0.6939(4) 0.115(4) Uani 1 1 d . . .
H88A H 0.3250 0.5196 0.6767 0.173 Uiso 1 1 calc R . .
H88B H 0.3391 0.5340 0.7190 0.173 Uiso 1 1 calc R . .
H88C H 0.3330 0.5520 0.6773 0.173 Uiso 1 1 calc R . .
C96 C 0.2451(3) 0.42702(17) 0.7991(3) 0.099(3) Uani 1 1 d . . .
H96A H 0.2477 0.4283 0.8297 0.148 Uiso 1 1 calc R . .
H96B H 0.2687 0.4262 0.7859 0.148 Uiso 1 1 calc R . .
H96C H 0.2316 0.4103 0.7920 0.148 Uiso 1 1 calc R . .
C98 C 0.1740(3) 0.47713(19) 0.7880(4) 0.119(4) Uani 1 1 d . . .
C109 C 0.5704(2) 0.54435(16) 0.0940(3) 0.078(2) Uani 1 1 d . . .
H10W H 0.5907 0.5380 0.1110 0.117 Uiso 1 1 calc R . .
H10X H 0.5554 0.5567 0.1109 0.117 Uiso 1 1 calc R . .
H10Y H 0.5793 0.5543 0.0692 0.117 Uiso 1 1 calc R . .
O7 O 0.5049(2) 0.05379(16) 0.0800(3) 0.1329(15) Uani 1 1 d . . .
C114 C 0.5307(3) 0.0599(2) 0.0522(5) 0.1329(15) Uani 1 1 d . . .
C116 C 0.5574(3) 0.0297(2) 0.1946(4) 0.124(4) Uani 1 1 d . . .
H11F H 0.5572 0.0168 0.2189 0.149 Uiso 1 1 calc R . .
H11G H 0.5672 0.0474 0.2046 0.149 Uiso 1 1 calc R . .
C117 C 0.4975(5) 0.0423(3) 0.2113(5) 0.196(8) Uani 1 1 d . . .
H11H H 0.5001 0.0312 0.2369 0.294 Uiso 1 1 calc R . .
H11I H 0.4734 0.0399 0.1998 0.294 Uiso 1 1 calc R . .
H11J H 0.5015 0.0618 0.2181 0.294 Uiso 1 1 calc R . .
C119 C 0.4176(3) -0.0181(4) 0.1610(5) 0.167(6) Uani 1 1 d . . .
H11K H 0.4161 -0.0311 0.1370 0.200 Uiso 1 1 calc R . .
H11L H 0.3934 -0.0158 0.1729 0.200 Uiso 1 1 calc R . .
C115 C 0.4892(3) 0.0755(2) 0.0975(4) 0.1329(15) Uani 1 1 d . . .
H11M H 0.5042 0.0918 0.0936 0.199 Uiso 1 1 calc R . .
H11N H 0.4858 0.0721 0.1276 0.199 Uiso 1 1 calc R . .
H11O H 0.4659 0.0785 0.0841 0.199 Uiso 1 1 calc R . .
C118 C 0.4064(3) 0.0215(3) 0.1212(5) 0.151(5) Uani 1 1 d . . .
H11P H 0.3974 0.0094 0.0988 0.226 Uiso 1 1 calc R . .
H11Q H 0.4191 0.0371 0.1087 0.226 Uiso 1 1 calc R . .
H11R H 0.3863 0.0283 0.1381 0.226 Uiso 1 1 calc R . .
C113 C 0.5473(3) 0.0400(2) 0.0308(4) 0.1329(15) Uani 1 1 d . . .
O20 O 0.5416(2) 0.01205(16) 0.0441(3) 0.1329(15) Uani 1 1 d . . .
C112 C 0.5543(3) -0.0091(2) 0.0196(4) 0.1329(15) Uani 1 1 d . . .
H11S H 0.5454 -0.0070 -0.0093 0.199 Uiso 1 1 calc R . .
H11T H 0.5460 -0.0267 0.0311 0.199 Uiso 1 1 calc R . .
H11U H 0.5805 -0.0088 0.0195 0.199 Uiso 1 1 calc R . .
C81B C 0.4807(3) 0.4662(3) 0.3983(7) 0.067(5) Uani 0.593(16) 1 d P B 2
C80B C 0.3698(6) 0.4285(4) 0.3312(7) 0.075(7) Uani 0.593(16) 1 d P B 2
C38B C 0.3655(10) 0.9235(10) 0.3431(15) 0.067(12) Uiso 0.226(14) 1 d P A 4
C37B C 0.4721(8) 0.9702(6) 0.3974(11) 0.052(8) Uiso 0.226(14) 1 d P A 4
C37A C 0.4742(2) 0.9725(2) 0.4247(5) 0.076(3) Uani 0.774(14) 1 d P A 5
C38A C 0.3805(4) 0.9181(2) 0.3429(3) 0.081(4) Uani 0.774(14) 1 d P A 5

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
C31A 0.124(4) 0.067(3) 0.066(3) 0.013(2) 0.043(3) 0.041(3)
C36A 0.124(4) 0.067(3) 0.066(3) 0.013(2) 0.043(3) 0.041(3)
C35A 0.124(4) 0.067(3) 0.066(3) 0.013(2) 0.043(3) 0.041(3)
C34A 0.124(4) 0.067(3) 0.066(3) 0.013(2) 0.043(3) 0.041(3)
C33A 0.124(4) 0.067(3) 0.066(3) 0.013(2) 0.043(3) 0.041(3)
C32A 0.126(8) 0.055(5) 0.028(4) 0.008(4) 0.010(5) 0.033(5)
C74A 0.039(6) 0.019(5) 0.026(6) 0.003(4) 0.016(4) 0.003(4)
C75A 0.052(5) 0.046(4) 0.048(5) -0.001(4) 0.012(4) -0.001(3)
C76A 0.052(5) 0.046(4) 0.048(5) -0.001(4) 0.012(4) -0.001(3)
C77A 0.052(5) 0.046(4) 0.048(5) -0.001(4) 0.012(4) -0.001(3)
C78A 0.052(5) 0.046(4) 0.048(5) -0.001(4) 0.012(4) -0.001(3)
C79A 0.019(5) 0.020(6) 0.088(12) 0.009(6) 0.021(6) 0.001(4)
C74B 0.062(3) 0.035(3) 0.066(4) 0.007(2) 0.019(2) 0.0045(19)
C79B 0.062(3) 0.035(3) 0.066(4) 0.007(2) 0.019(2) 0.0045(19)
C78B 0.062(3) 0.035(3) 0.066(4) 0.007(2) 0.019(2) 0.0045(19)
C77B 0.062(3) 0.035(3) 0.066(4) 0.007(2) 0.019(2) 0.0045(19)
C76B 0.062(3) 0.035(3) 0.066(4) 0.007(2) 0.019(2) 0.0045(19)
C75B 0.062(3) 0.035(3) 0.066(4) 0.007(2) 0.019(2) 0.0045(19)
Co1 0.0433(3) 0.0256(3) 0.0434(5) 0.0004(3) 0.0013(3) 0.0027(2)
Co3 0.0342(3) 0.0245(3) 0.0423(4) -0.0001(3) 0.0074(3) 0.0000(2)
Co2 0.0540(4) 0.0255(3) 0.0455(5) -0.0013(3) 0.0026(3) 0.0021(3)
Co4 0.0382(3) 0.0232(3) 0.0421(5) -0.0006(3) 0.0073(3) -0.0004(2)
N1 0.050(2) 0.026(2) 0.038(3) 0.0044(18) 0.0009(19) 0.0027(17)
N2 0.044(2) 0.0215(19) 0.044(3) 0.0008(18) 0.0023(18) -0.0004(16)
N3 0.051(2) 0.026(2) 0.052(3) 0.004(2) 0.010(2) -0.0012(17)
Si2 0.0556(8) 0.0306(8) 0.0497(10) 0.0027(7) 0.0000(7) 0.0059(6)
Si1 0.0487(8) 0.0435(9) 0.0679(12) 0.0075(8) 0.0070(8) -0.0051(6)
N7 0.036(2) 0.028(2) 0.034(2) -0.0020(17) 0.0040(16) 0.0010(15)
N6 0.054(2) 0.031(2) 0.042(3) -0.0022(19) 0.001(2) 0.0008(18)
N9 0.0401(19) 0.027(2) 0.045(3) 0.000(2) 0.0061(19) 0.0011(15)
N5 0.053(2) 0.031(2) 0.056(3) 0.000(2) 0.013(2) -0.0025(19)
N4 0.045(2) 0.031(2) 0.040(3) -0.0015(19) -0.0011(18) 0.0002(17)
N8 0.0354(19) 0.028(2) 0.047(3) -0.0006(19) 0.0110(17) -0.0037(16)
C45 0.038(2) 0.029(2) 0.025(2) -0.0026(18) 0.0004(18) -0.0048(18)
C9 0.045(2) 0.031(2) 0.027(3) -0.004(2) 0.0023(19) 0.005(2)
C52 0.0300(19) 0.023(2) 0.032(3) 0.0033(19) -0.0005(17) 0.0010(16)
C1 0.039(2) 0.037(3) 0.027(3) -0.004(2) -0.0039(19) 0.0020(19)
C2 0.030(2) 0.029(2) 0.046(3) 0.000(2) -0.0021(19) 0.0031(17)
C17 0.047(3) 0.025(2) 0.045(3) 0.005(2) 0.006(2) 0.0071(19)
C6 0.060(3) 0.038(3) 0.048(4) 0.010(2) 0.010(3) 0.004(2)
C44 0.0291(19) 0.026(2) 0.027(2) -0.0028(18) 0.0026(16) 0.0047(16)
C4 0.038(2) 0.042(3) 0.033(3) 0.001(2) -0.0010(19) 0.000(2)
C3 0.037(2) 0.035(3) 0.041(3) 0.003(2) -0.003(2) 0.001(2)
C55 0.032(2) 0.027(2) 0.040(3) -0.005(2) 0.0067(19) -0.0017(17)
C51 0.047(3) 0.042(3) 0.030(3) -0.002(2) 0.009(2) -0.002(2)
C48 0.051(3) 0.030(3) 0.039(3) 0.004(2) 0.002(2) 0.003(2)
C54 0.039(2) 0.026(2) 0.041(3) -0.005(2) 0.011(2) -0.0029(19)
C56 0.043(3) 0.028(2) 0.040(3) -0.001(2) 0.002(2) -0.0032(19)
C57 0.059(3) 0.035(3) 0.055(4) 0.007(3) 0.013(3) -0.010(2)
C8 0.054(3) 0.041(3) 0.051(4) 0.002(3) 0.016(3) 0.009(2)
C47 0.038(2) 0.043(3) 0.028(3) -0.002(2) -0.0002(19) 0.000(2)
C11 0.057(3) 0.032(3) 0.046(3) -0.005(2) 0.007(2) 0.005(2)
C49 0.063(3) 0.035(3) 0.040(3) 0.010(2) 0.000(3) 0.005(2)
C19 0.088(4) 0.037(3) 0.047(3) -0.006(2) 0.013(3) 0.005(3)
C5 0.049(3) 0.029(3) 0.057(4) 0.001(2) 0.001(2) 0.002(2)
C50 0.052(3) 0.054(3) 0.029(3) -0.002(2) 0.011(2) 0.003(2)
C10 0.051(3) 0.040(3) 0.041(3) -0.007(2) -0.001(2) 0.004(2)
C18 0.067(3) 0.026(2) 0.037(3) 0.001(2) 0.005(2) 0.000(2)
C53 0.029(2) 0.028(2) 0.041(3) -0.008(2) 0.0021(18) -0.0027(17)
C13 0.069(4) 0.041(3) 0.047(3) 0.006(3) 0.002(3) 0.012(3)
C14 0.068(4) 0.046(3) 0.061(4) 0.014(3) 0.012(3) 0.001(3)
C46 0.034(2) 0.030(2) 0.033(3) 0.005(2) -0.0008(18) -0.0009(18)
C58 0.068(4) 0.035(3) 0.057(4) -0.003(3) 0.035(3) -0.005(3)
C12 0.056(3) 0.034(3) 0.043(3) 0.000(2) 0.006(3) 0.006(2)
C59 0.067(3) 0.034(3) 0.046(3) -0.002(2) 0.020(3) 0.001(2)
C20 0.082(5) 0.047(4) 0.078(5) 0.005(3) 0.030(4) 0.014(3)
C16 0.084(4) 0.040(3) 0.062(4) 0.001(3) 0.023(3) 0.005(3)
C23 0.043(3) 0.066(4) 0.100(6) 0.001(4) -0.020(3) -0.007(3)
C21 0.047(3) 0.057(4) 0.092(5) 0.027(4) 0.027(3) 0.015(3)
C15 0.102(5) 0.046(4) 0.060(4) 0.009(3) 0.030(4) 0.014(3)
C22 0.048(3) 0.045(3) 0.058(4) 0.009(3) 0.008(3) 0.004(2)
C24 0.069(4) 0.068(4) 0.053(4) -0.003(3) -0.002(3) -0.012(3)
C7 0.077(4) 0.050(4) 0.058(4) 0.001(3) 0.025(3) 0.014(3)
Si3 0.0716(10) 0.0416(9) 0.0446(10) -0.0001(7) 0.0007(8) 0.0144(8)
Si4 0.0649(10) 0.0627(11) 0.0729(15) -0.0098(10) 0.0000(9) -0.0179(9)
C25 0.056(3) 0.051(3) 0.076(5) 0.014(3) -0.007(3) 0.006(3)
C29 0.072(4) 0.051(4) 0.107(7) 0.030(4) 0.033(4) -0.005(3)
C27 0.079(4) 0.043(3) 0.076(5) -0.002(3) -0.005(4) 0.011(3)
C28 0.064(4) 0.069(5) 0.085(6) 0.000(4) -0.005(4) -0.023(3)
C30 0.050(3) 0.070(4) 0.105(6) 0.021(4) 0.010(4) 0.006(3)
C26 0.090(5) 0.075(5) 0.052(4) 0.001(4) -0.014(4) 0.004(4)
N11 0.040(2) 0.023(2) 0.042(2) -0.0002(17) 0.0085(17) 0.0013(15)
N12 0.055(2) 0.0202(19) 0.058(3) 0.000(2) 0.013(2) -0.0051(17)
N10 0.0346(19) 0.028(2) 0.036(2) 0.0023(18) 0.0036(16) -0.0032(15)
Si8 0.0572(8) 0.0438(8) 0.0566(10) -0.0040(8) 0.0050(8) -0.0180(7)
Si5 0.0399(6) 0.0378(7) 0.0526(9) 0.0020(7) 0.0035(7) -0.0091(5)
Si7 0.0692(10) 0.0300(8) 0.0536(10) 0.0057(7) 0.0107(8) 0.0062(7)
Si6 0.0541(8) 0.0325(8) 0.0453(9) 0.0032(7) 0.0039(7) 0.0076(6)
C83 0.051(3) 0.070(4) 0.058(4) 0.009(3) 0.016(3) -0.011(3)
C86 0.088(4) 0.036(3) 0.080(5) 0.002(3) 0.011(4) 0.003(3)
C67 0.086(5) 0.058(4) 0.037(3) -0.011(3) -0.004(3) -0.008(3)
C65 0.045(3) 0.046(3) 0.054(4) 0.006(3) 0.011(2) 0.003(2)
C82 0.042(3) 0.050(3) 0.089(5) 0.009(3) -0.004(3) 0.000(2)
C60 0.049(3) 0.027(2) 0.037(3) 0.005(2) 0.008(2) 0.0079(19)
C84 0.064(4) 0.057(4) 0.069(5) -0.006(3) -0.005(3) -0.016(3)
C85 0.043(3) 0.064(4) 0.092(5) 0.020(4) 0.005(3) 0.004(3)
C62 0.089(5) 0.054(4) 0.032(3) -0.006(3) 0.010(3) 0.005(3)
C61 0.068(3) 0.032(3) 0.032(3) 0.000(2) 0.007(2) 0.005(2)
C66 0.047(3) 0.060(4) 0.061(4) -0.010(3) -0.003(3) -0.002(3)
C87 0.080(4) 0.061(4) 0.064(5) 0.013(3) 0.000(3) 0.016(3)
K1 0.0412(7) 0.0459(9) 0.0371(9) 0.000 0.000 0.0030(6)
K2 0.0500(9) 0.0643(12) 0.0593(13) 0.000 0.000 -0.0033(8)
K3 0.0488(6) 0.0534(7) 0.0462(7) 0.0020(6) 0.0069(5) 0.0089(5)
C80A 0.091(18) 0.040(10) 0.028(8) 0.006(7) 0.028(9) 0.024(9)
C81A 0.061(11) 0.071(12) 0.043(10) 0.007(11) -0.005(9) -0.029(8)
C72 0.072(4) 0.064(4) 0.083(5) -0.006(4) 0.021(4) -0.022(3)
C70 0.141(8) 0.096(6) 0.093(7) 0.022(5) 0.052(6) 0.078(6)
C69 0.087(5) 0.054(4) 0.084(6) 0.021(4) -0.001(4) 0.002(3)
C68 0.067(4) 0.076(5) 0.126(8) 0.026(5) -0.012(5) 0.005(4)
C73 0.046(3) 0.086(5) 0.096(6) -0.003(4) -0.012(3) -0.005(3)
C71 0.129(7) 0.075(5) 0.063(5) -0.007(4) 0.001(5) -0.054(5)
C63 0.075(4) 0.076(5) 0.050(4) 0.002(3) 0.016(3) 0.029(4)
C64 0.049(3) 0.087(5) 0.057(4) 0.005(4) 0.012(3) 0.014(3)
O1 0.069(2) 0.048(2) 0.050(3) -0.0006(19) -0.009(2) 0.0078(19)
O2 0.060(2) 0.046(2) 0.079(3) 0.006(2) 0.023(2) 0.0059(18)
O3 0.058(3) 0.082(3) 0.075(3) 0.003(3) 0.017(2) -0.003(2)
O4 0.070(3) 0.080(3) 0.070(3) 0.020(3) 0.003(2) 0.012(2)
C105 0.080(4) 0.049(4) 0.071(5) 0.001(3) 0.015(4) 0.010(3)
C104 0.076(4) 0.040(3) 0.051(4) 0.005(3) -0.011(3) -0.010(3)
C107 0.060(3) 0.050(3) 0.061(4) -0.008(3) 0.010(3) -0.011(3)
C108 0.062(4) 0.116(7) 0.077(5) 0.006(5) 0.037(4) 0.014(4)
C110 0.079(5) 0.104(6) 0.050(4) 0.011(4) -0.013(3) 0.019(4)
C106 0.077(4) 0.057(4) 0.101(6) 0.004(4) 0.013(4) 0.006(3)
C111 0.094(6) 0.075(5) 0.091(6) 0.019(4) 0.006(5) 0.014(4)
O6 0.117(5) 0.175(8) 0.114(6) -0.052(6) -0.009(5) -0.013(5)
O5 0.073(3) 0.105(5) 0.150(6) 0.001(5) 0.020(4) -0.013(3)
O15 0.100(3) 0.060(3) 0.058(3) -0.006(2) 0.000(3) 0.016(2)
O8 0.095(4) 0.065(3) 0.093(4) 0.003(3) 0.019(3) -0.011(3)
O10 0.066(3) 0.099(4) 0.048(3) -0.001(3) -0.006(2) -0.002(3)
O11 0.094(4) 0.073(3) 0.090(4) -0.014(3) -0.025(3) -0.001(3)
O14 0.080(3) 0.138(5) 0.062(3) 0.018(3) 0.019(3) 0.045(3)
O9 0.078(3) 0.066(3) 0.099(4) -0.004(3) -0.026(3) 0.013(3)
O13 0.091(4) 0.093(4) 0.133(6) -0.045(4) 0.054(4) -0.035(3)
O12 0.116(5) 0.070(4) 0.114(5) -0.008(3) 0.030(4) -0.015(3)
C39 0.114(6) 0.058(4) 0.052(4) 0.002(3) 0.025(4) 0.029(4)
C43 0.077(5) 0.067(5) 0.112(8) 0.009(5) 0.028(5) -0.009(4)
C40 0.121(7) 0.060(4) 0.063(5) 0.012(4) 0.002(4) 0.015(4)
C42 0.073(5) 0.139(9) 0.112(8) 0.021(7) -0.023(5) 0.025(5)
C38 0.058(4) 0.110(7) 0.145(9) -0.027(7) -0.012(5) 0.002(4)
C41 0.134(8) 0.125(9) 0.139(10) -0.071(8) 0.013(7) -0.065(7)
C90 0.134(8) 0.060(5) 0.079(6) 0.007(4) -0.039(6) 0.008(5)
C102 0.102(6) 0.059(4) 0.094(6) 0.019(4) 0.036(5) 0.031(4)
C99 0.076(5) 0.122(7) 0.099(7) 0.010(6) 0.044(5) 0.013(5)
C100 0.057(4) 0.171(10) 0.096(7) 0.012(7) 0.002(4) 0.024(5)
C89 0.161(9) 0.056(5) 0.066(5) 0.012(4) -0.003(6) -0.034(5)
C91 0.084(5) 0.117(7) 0.134(9) -0.046(7) -0.031(5) 0.057(5)
C101 0.103(6) 0.079(5) 0.068(5) 0.018(4) 0.033(4) 0.031(4)
C92 0.068(5) 0.155(9) 0.101(7) 0.068(7) -0.014(4) 0.001(5)
C103 0.147(8) 0.067(5) 0.091(7) -0.032(5) -0.013(6) -0.012(5)
C97 0.084(6) 0.086(7) 0.195(13) -0.006(7) 0.043(7) -0.021(5)
C93 0.070(5) 0.170(10) 0.067(6) -0.028(6) -0.016(4) 0.005(5)
C95 0.118(7) 0.066(5) 0.117(8) 0.000(5) 0.015(6) -0.002(5)
C94 0.100(6) 0.096(7) 0.111(8) -0.038(6) -0.026(6) -0.021(5)
C88 0.094(6) 0.074(5) 0.177(11) 0.014(6) 0.063(7) 0.008(4)
C96 0.122(7) 0.065(5) 0.110(8) 0.008(5) 0.033(6) -0.003(5)
C98 0.103(7) 0.069(6) 0.186(12) -0.028(6) 0.053(7) -0.020(5)
C109 0.079(5) 0.084(5) 0.071(5) 0.009(4) 0.016(4) -0.023(4)
O7 0.125(3) 0.112(3) 0.162(4) -0.004(3) 0.063(3) -0.011(2)
C114 0.125(3) 0.112(3) 0.162(4) -0.004(3) 0.063(3) -0.011(2)
C116 0.144(9) 0.095(7) 0.133(10) 0.014(7) -0.078(9) -0.032(7)
C117 0.29(2) 0.156(12) 0.138(13) -0.067(11) 0.097(14) -0.073(13)
C119 0.108(9) 0.238(17) 0.155(13) 0.064(12) 0.020(9) -0.057(10)
C115 0.125(3) 0.112(3) 0.162(4) -0.004(3) 0.063(3) -0.011(2)
C118 0.087(7) 0.184(12) 0.182(14) 0.004(11) -0.039(8) 0.030(8)
C113 0.125(3) 0.112(3) 0.162(4) -0.004(3) 0.063(3) -0.011(2)
O20 0.125(3) 0.112(3) 0.162(4) -0.004(3) 0.063(3) -0.011(2)
C112 0.125(3) 0.112(3) 0.162(4) -0.004(3) 0.063(3) -0.011(2)
C81B 0.026(5) 0.062(8) 0.113(14) -0.001(11) -0.009(8) -0.011(5)
C80B 0.083(13) 0.060(10) 0.083(12) -0.046(8) -0.007(9) -0.009(9)
C37A 0.056(5) 0.071(6) 0.100(10) -0.007(6) -0.002(5) -0.002(4)
C38A 0.135(12) 0.057(6) 0.050(6) -0.021(5) -0.025(7) 0.027(7)

_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C31A C36A 1.3900 . ?
C31A C32A 1.3900 . ?
C31A N5 1.413(6) . ?
C36A C35A 1.3900 . ?
C36A C37A 1.578(13) . ?
C35A C34A 1.3900 . ?
C34A C33A 1.3900 . ?
C33A C32A 1.3900 . ?
C32A C38A 1.527(16) . ?
C31B C36B 1.3900 . ?
C31B C32B 1.3901 . ?
C31B N5 1.543(6) . ?
C36B C35B 1.3899 . ?
C36B C37B 1.52(3) . ?
C35B C34B 1.3899 . ?
C34B C33B 1.3901 . ?
C33B C32B 1.3899 . ?
C32B C38B 1.54(4) . ?
C74A C75A 1.3900 . ?
C74A C79A 1.3900 . ?
C74A N8 1.420(5) . ?
C75A C76A 1.3900 . ?
C75A C80A 1.63(3) . ?
C76A C77A 1.3900 . ?
C77A C78A 1.3900 . ?
C78A C79A 1.3900 . ?
C79A C81A 1.56(2) . ?
C74B C79B 1.3899 . ?
C74B C75B 1.3900 . ?
C74B N8 1.482(5) . ?
C79B C78B 1.3902 . ?
C79B C81B 1.522(17) . ?
C78B C77B 1.3901 . ?
C77B C76B 1.3901 . ?
C76B C75B 1.3902 . ?
C75B C80B 1.54(2) . ?
Co1 N2 1.912(4) . ?
Co1 N3 1.914(4) . ?
Co1 N1 1.934(4) . ?
Co3 N9 1.910(4) . ?
Co3 N8 1.920(4) . ?
Co3 N7 1.960(4) . ?
Co2 N6 1.907(4) . ?
Co2 N5 1.913(5) . ?
Co2 N4 1.936(4) . ?
Co4 N11 1.906(4) . ?
Co4 N12 1.917(4) . ?
Co4 N10 1.936(4) . ?
N1 C12 1.374(7) . ?
N1 C9 1.384(6) . ?
N2 C2 1.361(6) . ?
N2 C17 1.420(6) . ?
N3 Si2 1.703(4) . ?
N3 Si1 1.719(4) . ?
Si2 C26 1.863(7) . ?
Si2 C27 1.864(6) . ?
Si2 C25 1.872(7) . ?
Si1 C28 1.865(8) . ?
Si1 C30 1.876(7) . ?
Si1 C29 1.886(8) . ?
N7 C44 1.380(6) . ?
N7 C47 1.381(6) . ?
N6 Si4 1.693(5) . ?
N6 Si3 1.704(5) . ?
N9 Si6 1.702(4) . ?
N9 Si5 1.713(4) . ?
N5 C10 1.347(7) . ?
N4 C4 1.381(7) . ?
N4 C1 1.396(7) . ?
N8 C53 1.339(6) . ?
C45 N11 1.372(6) . ?
C45 C44 1.430(6) . ?
C45 C46 1.446(7) . ?
C9 C1 1.416(7) . ?
C9 C10 1.464(7) . ?
C52 N10 1.375(6) . ?
C52 C44 1.413(6) . ?
C52 C53 1.449(6) . ?
C1 C2 1.412(7) . ?
C2 C3 1.445(7) . ?
C17 C18 1.408(7) . ?
C17 C22 1.404(7) . ?
C6 C5 1.383(8) . ?
C6 C7 1.413(8) . ?
C4 C3 1.400(7) . ?
C4 C5 1.402(7) . ?
C3 C8 1.428(8) . ?
C55 N10 1.381(6) . ?
C55 C56 1.396(7) . ?
C55 C54 1.432(6) . ?
C51 C50 1.354(8) . ?
C51 C46 1.420(7) . ?
C48 C49 1.384(8) . ?
C48 C47 1.387(7) . ?
C54 C59 1.406(7) . ?
C54 C53 1.453(7) . ?
C56 C57 1.366(8) . ?
C57 C58 1.399(8) . ?
C8 C7 1.340(9) . ?
C47 C46 1.419(7) . ?
C11 C16 1.379(9) . ?
C11 C12 1.427(7) . ?
C11 C10 1.450(8) . ?
C49 C50 1.426(8) . ?
C19 C20 1.377(10) . ?
C19 C18 1.394(8) . ?
C18 C24 1.502(8) . ?
C13 C14 1.388(9) . ?
C13 C12 1.391(8) . ?
C14 C15 1.389(9) . ?
C58 C59 1.377(8) . ?
C20 C21 1.366(10) . ?
C16 C15 1.410(9) . ?
C23 C22 1.502(9) . ?
C21 C22 1.406(9) . ?
Si3 C40 1.860(7) . ?
Si3 C39 1.867(7) . ?
Si3 C38 1.902(9) . ?
Si4 C42 1.878(8) . ?
Si4 C43 1.879(9) . ?
Si4 C41 1.903(9) . ?
N11 C60 1.420(6) . ?
N12 Si7 1.703(5) . ?
N12 Si8 1.707(5) . ?
Si8 C73 1.866(7) . ?
Si8 C72 1.872(8) . ?
Si8 C71 1.875(8) . ?
Si5 C82 1.866(6) . ?
Si5 C83 1.877(6) . ?
Si5 C84 1.884(7) . ?
Si7 C68 1.849(9) . ?
Si7 C70 1.871(8) . ?
Si7 C69 1.883(7) . ?
Si6 C87 1.869(8) . ?
Si6 C85 1.880(6) . ?
Si6 C86 1.893(6) . ?
C67 C61 1.467(9) . ?
C65 C60 1.382(8) . ?
C65 C64 1.400(8) . ?
C65 C66 1.505(9) . ?
C60 C61 1.428(7) . ?
C62 C61 1.378(8) . ?
C62 C63 1.426(10) . ?
K1 O3 2.706(5) . ?
K1 O3 2.706(5) 2_665 ?
K1 O2 2.803(4) . ?
K1 O2 2.803(4) 2_665 ?
K1 O1 2.861(4) 2_665 ?
K1 O1 2.862(4) . ?
K1 O4 2.873(5) . ?
K1 O4 2.873(5) 2_665 ?
K2 O20 2.789(8) . ?
K2 O20 2.789(8) 2_655 ?
K2 O6 2.822(7) 2_655 ?
K2 O6 2.822(7) . ?
K2 O5 2.833(6) . ?
K2 O5 2.833(6) 2_655 ?
K2 O7 2.839(8) 2_655 ?
K2 O7 2.840(8) . ?
K2 C119 3.526(11) 2_655 ?
K3 O13 2.721(5) . ?
K3 O10 2.763(5) . ?
K3 O9 2.808(5) . ?
K3 O14 2.810(5) . ?
K3 O8 2.842(5) . ?
K3 O15 2.846(5) . ?
K3 O11 2.897(6) . ?
K3 O12 2.903(6) . ?
C63 C64 1.353(10) . ?
O1 C105 1.405(7) . ?
O1 C104 1.433(7) . ?
O2 C107 1.397(7) . ?
O2 C106 1.408(8) . ?
O3 C108 1.423(9) . ?
O3 C109 1.466(8) . ?
O4 C111 1.418(9) . ?
O4 C110 1.433(9) . ?
C104 C107 1.500(9) 2_665 ?
C107 C104 1.500(9) 2_665 ?
C108 C110 1.434(11) 2_665 ?
C110 C108 1.434(11) 2_665 ?
O6 C117 1.382(15) . ?
O6 C116 1.384(12) . ?
O5 C119 1.352(14) . ?
O5 C118 1.413(13) . ?
O15 C102 1.404(8) . ?
O15 C103 1.433(11) . ?
O8 C89 1.388(10) . ?
O8 C88 1.429(9) . ?
O10 C92 1.398(9) . ?
O10 C93 1.420(10) . ?
O11 C95 1.384(10) . ?
O11 C94 1.419(10) . ?
O14 C101 1.393(9) . ?
O14 C100 1.437(10) . ?
O9 C90 1.423(10) . ?
O9 C91 1.463(10) . ?
O13 C98 1.412(11) . ?
O13 C99 1.433(11) . ?
O12 C96 1.383(10) . ?
O12 C97 1.466(10) . ?
C90 C89 1.518(13) . ?
C102 C101 1.545(13) . ?
C97 C98 1.420(14) . ?
C93 C94 1.487(13) . ?
O7 C115 1.329(12) . ?
O7 C114 1.338(12) . ?
C114 C113 1.332(14) . ?
C116 C119 1.527(18) 2_655 ?
C119 C116 1.527(18) 2_655 ?
C113 O20 1.436(13) . ?
O20 C112 1.372(12) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C36A C31A C32A 120.0 . . ?
C36A C31A N5 128.1(3) . . ?
C32A C31A N5 111.9(3) . . ?
C31A C36A C35A 120.0 . . ?
C31A C36A C37A 112.8(4) . . ?
C35A C36A C37A 127.1(4) . . ?
C34A C35A C36A 120.0 . . ?
C33A C34A C35A 120.0 . . ?
C34A C33A C32A 120.0 . . ?
C33A C32A C31A 120.0 . . ?
C33A C32A C38A 111.0(5) . . ?
C31A C32A C38A 128.8(5) . . ?
C36B C31B C32B 120.0 . . ?
C36B C31B N5 126.5(3) . . ?
C32B C31B N5 113.5(3) . . ?
C35B C36B C31B 120.0 . . ?
C35B C36B C37B 134.1(11) . . ?
C31B C36B C37B 105.6(11) . . ?
C36B C35B C34B 120.0 . . ?
C35B C34B C33B 120.0 . . ?
C32B C33B C34B 120.0 . . ?
C33B C32B C31B 120.0 . . ?
C33B C32B C38B 114.1(18) . . ?
C31B C32B C38B 125.4(17) . . ?
C75A C74A C79A 120.0 . . ?
C75A C74A N8 117.6(3) . . ?
C79A C74A N8 122.4(3) . . ?
C74A C75A C76A 120.0 . . ?
C74A C75A C80A 121.2(8) . . ?
C76A C75A C80A 118.7(8) . . ?
C75A C76A C77A 120.0 . . ?
C76A C77A C78A 120.0 . . ?
C77A C78A C79A 120.0 . . ?
C74A C79A C78A 120.0 . . ?
C74A C79A C81A 122.0(9) . . ?
C78A C79A C81A 117.6(9) . . ?
C79B C74B C75B 120.0 . . ?
C79B C74B N8 114.3(3) . . ?
C75B C74B N8 124.6(3) . . ?
C74B C79B C78B 120.0 . . ?
C74B C79B C81B 122.4(6) . . ?
C78B C79B C81B 117.6(6) . . ?
C77B C78B C79B 120.0 . . ?
C76B C77B C78B 120.0 . . ?
C77B C76B C75B 120.0 . . ?
C74B C75B C76B 120.0 . . ?
C74B C75B C80B 114.6(7) . . ?
C76B C75B C80B 125.4(7) . . ?
N2 Co1 N3 136.7(2) . . ?
N2 Co1 N1 96.75(17) . . ?
N3 Co1 N1 123.7(2) . . ?
N9 Co3 N8 136.8(2) . . ?
N9 Co3 N7 124.35(18) . . ?
N8 Co3 N7 95.87(17) . . ?
N6 Co2 N5 133.1(2) . . ?
N6 Co2 N4 128.7(2) . . ?
N5 Co2 N4 96.49(19) . . ?
N11 Co4 N12 133.8(2) . . ?
N11 Co4 N10 96.42(17) . . ?
N12 Co4 N10 126.54(18) . . ?
C12 N1 C9 106.4(4) . . ?
C12 N1 Co1 128.9(4) . . ?
C9 N1 Co1 123.9(3) . . ?
C2 N2 C17 118.9(4) . . ?
C2 N2 Co1 123.7(4) . . ?
C17 N2 Co1 117.1(3) . . ?
Si2 N3 Si1 126.9(2) . . ?
Si2 N3 Co1 114.2(2) . . ?
Si1 N3 Co1 118.7(2) . . ?
N3 Si2 C26 113.6(3) . . ?
N3 Si2 C27 113.2(3) . . ?
C26 Si2 C27 104.9(4) . . ?
N3 Si2 C25 109.0(2) . . ?
C26 Si2 C25 107.9(4) . . ?
C27 Si2 C25 107.9(3) . . ?
N3 Si1 C28 112.7(3) . . ?
N3 Si1 C30 111.0(3) . . ?
C28 Si1 C30 104.7(4) . . ?
N3 Si1 C29 112.5(3) . . ?
C28 Si1 C29 107.4(4) . . ?
C30 Si1 C29 108.1(4) . . ?
C44 N7 C47 107.6(4) . . ?
C44 N7 Co3 123.6(3) . . ?
C47 N7 Co3 128.0(3) . . ?
Si4 N6 Si3 126.1(3) . . ?
Si4 N6 Co2 120.2(3) . . ?
Si3 N6 Co2 113.6(2) . . ?
Si6 N9 Si5 126.4(2) . . ?
Si6 N9 Co3 115.5(2) . . ?
Si5 N9 Co3 117.9(2) . . ?
C10 N5 C31A 116.3(4) . . ?
C10 N5 C31B 116.4(4) . . ?
C31A N5 C31B 14.49(6) . . ?
C10 N5 Co2 124.3(4) . . ?
C31A N5 Co2 117.6(3) . . ?
C31B N5 Co2 119.4(3) . . ?
C4 N4 C1 104.5(4) . . ?
C4 N4 Co2 129.6(4) . . ?
C1 N4 Co2 125.9(4) . . ?
C53 N8 C74A 118.2(4) . . ?
C53 N8 C74B 116.6(4) . . ?
C74A N8 C74B 16.78(6) . . ?
C53 N8 Co3 125.0(3) . . ?
C74A N8 Co3 115.2(3) . . ?
C74B N8 Co3 118.3(3) . . ?
N11 C45 C44 124.7(4) . . ?
N11 C45 C46 129.4(4) . . ?
C44 C45 C46 105.8(4) . . ?
N1 C9 C1 122.9(4) . . ?
N1 C9 C10 110.7(4) . . ?
C1 C9 C10 126.4(4) . . ?
N10 C52 C44 122.8(4) . . ?
N10 C52 C53 111.6(4) . . ?
C44 C52 C53 125.6(4) . . ?
N4 C1 C2 112.0(5) . . ?
N4 C1 C9 121.4(4) . . ?
C2 C1 C9 126.6(5) . . ?
N2 C2 C1 125.1(5) . . ?
N2 C2 C3 129.8(5) . . ?
C1 C2 C3 105.1(4) . . ?
C18 C17 C22 119.1(5) . . ?
C18 C17 N2 119.3(4) . . ?
C22 C17 N2 121.5(5) . . ?
C5 C6 C7 120.6(6) . . ?
N7 C44 C52 123.7(4) . . ?
N7 C44 C45 110.1(4) . . ?
C52 C44 C45 126.2(4) . . ?
N4 C4 C3 112.6(5) . . ?
N4 C4 C5 125.2(5) . . ?
C3 C4 C5 122.2(5) . . ?
C4 C3 C8 119.0(5) . . ?
C4 C3 C2 105.9(5) . . ?
C8 C3 C2 135.0(5) . . ?
N10 C55 C56 127.3(4) . . ?
N10 C55 C54 111.6(4) . . ?
C56 C55 C54 121.2(5) . . ?
C50 C51 C46 118.9(5) . . ?
C49 C48 C47 117.8(5) . . ?
C59 C54 C55 118.5(5) . . ?
C59 C54 C53 135.8(5) . . ?
C55 C54 C53 105.7(4) . . ?
C57 C56 C55 118.7(5) . . ?
C56 C57 C58 121.0(5) . . ?
C7 C8 C3 118.3(5) . . ?
N7 C47 C48 127.5(5) . . ?
N7 C47 C46 110.4(4) . . ?
C48 C47 C46 122.0(5) . . ?
C16 C11 C12 120.3(6) . . ?
C16 C11 C10 134.2(5) . . ?
C12 C11 C10 105.4(5) . . ?
C48 C49 C50 120.7(5) . . ?
C20 C19 C18 120.3(6) . . ?
C6 C5 C4 117.2(5) . . ?
C51 C50 C49 121.6(5) . . ?
N5 C10 C11 130.2(5) . . ?
N5 C10 C9 124.8(5) . . ?
C11 C10 C9 105.0(4) . . ?
C19 C18 C17 120.1(5) . . ?
C19 C18 C24 119.2(5) . . ?
C17 C18 C24 120.7(5) . . ?
N8 C53 C52 124.8(5) . . ?
N8 C53 C54 130.5(4) . . ?
C52 C53 C54 104.7(4) . . ?
C14 C13 C12 119.1(6) . . ?
C13 C14 C15 121.2(6) . . ?
C47 C46 C51 118.9(5) . . ?
C47 C46 C45 106.0(4) . . ?
C51 C46 C45 134.9(5) . . ?
C59 C58 C57 121.7(5) . . ?
N1 C12 C13 127.4(5) . . ?
N1 C12 C11 112.5(5) . . ?
C13 C12 C11 120.0(5) . . ?
C58 C59 C54 118.9(5) . . ?
C21 C20 C19 120.3(6) . . ?
C11 C16 C15 119.0(6) . . ?
C20 C21 C22 121.2(6) . . ?
C14 C15 C16 120.3(6) . . ?
C17 C22 C21 119.0(6) . . ?
C17 C22 C23 119.3(5) . . ?
C21 C22 C23 121.7(6) . . ?
C8 C7 C6 122.6(6) . . ?
N6 Si3 C40 113.0(3) . . ?
N6 Si3 C39 114.2(3) . . ?
C40 Si3 C39 106.4(3) . . ?
N6 Si3 C38 109.8(3) . . ?
C40 Si3 C38 107.6(5) . . ?
C39 Si3 C38 105.3(4) . . ?
N6 Si4 C42 110.7(4) . . ?
N6 Si4 C43 113.5(4) . . ?
C42 Si4 C43 108.1(4) . . ?
N6 Si4 C41 111.2(4) . . ?
C42 Si4 C41 107.5(6) . . ?
C43 Si4 C41 105.5(5) . . ?
C45 N11 C60 117.2(4) . . ?
C45 N11 Co4 123.3(3) . . ?
C60 N11 Co4 119.4(3) . . ?
Si7 N12 Si8 129.6(2) . . ?
Si7 N12 Co4 112.3(2) . . ?
Si8 N12 Co4 118.1(2) . . ?
C52 N10 C55 106.5(4) . . ?
C52 N10 Co4 124.8(3) . . ?
C55 N10 Co4 128.4(3) . . ?
N12 Si8 C73 109.9(3) . . ?
N12 Si8 C72 113.2(3) . . ?
C73 Si8 C72 107.9(4) . . ?
N12 Si8 C71 112.7(4) . . ?
C73 Si8 C71 106.4(4) . . ?
C72 Si8 C71 106.4(3) . . ?
N9 Si5 C82 110.4(2) . . ?
N9 Si5 C83 112.3(3) . . ?
C82 Si5 C83 108.0(3) . . ?
N9 Si5 C84 113.5(3) . . ?
C82 Si5 C84 105.8(3) . . ?
C83 Si5 C84 106.7(3) . . ?
N12 Si7 C68 108.4(3) . . ?
N12 Si7 C70 112.3(3) . . ?
C68 Si7 C70 106.2(5) . . ?
N12 Si7 C69 114.3(3) . . ?
C68 Si7 C69 109.3(4) . . ?
C70 Si7 C69 106.0(4) . . ?
N9 Si6 C87 110.3(3) . . ?
N9 Si6 C85 109.3(3) . . ?
C87 Si6 C85 108.3(4) . . ?
N9 Si6 C86 113.7(3) . . ?
C87 Si6 C86 105.8(4) . . ?
C85 Si6 C86 109.2(3) . . ?
C60 C65 C64 119.8(6) . . ?
C60 C65 C66 122.0(5) . . ?
C64 C65 C66 118.2(6) . . ?
C65 C60 N11 118.9(5) . . ?
C65 C60 C61 120.9(5) . . ?
N11 C60 C61 120.2(5) . . ?
C61 C62 C63 119.9(6) . . ?
C62 C61 C60 118.1(5) . . ?
C62 C61 C67 122.4(5) . . ?
C60 C61 C67 119.5(5) . . ?
O3 K1 O3 101.5(2) . 2_665 ?
O3 K1 O2 151.69(13) . . ?
O3 K1 O2 80.22(15) 2_665 . ?
O3 K1 O2 80.22(15) . 2_665 ?
O3 K1 O2 151.69(13) 2_665 2_665 ?
O2 K1 O2 111.6(2) . 2_665 ?
O3 K1 O1 147.88(13) . 2_665 ?
O3 K1 O1 83.82(14) 2_665 2_665 ?
O2 K1 O1 60.29(11) . 2_665 ?
O2 K1 O1 80.73(13) 2_665 2_665 ?
O3 K1 O1 83.82(14) . . ?
O3 K1 O1 147.88(13) 2_665 . ?
O2 K1 O1 80.74(13) . . ?
O2 K1 O1 60.28(11) 2_665 . ?
O1 K1 O1 108.46(18) 2_665 . ?
O3 K1 O4 74.69(14) . . ?
O3 K1 O4 60.29(16) 2_665 . ?
O2 K1 O4 82.16(13) . . ?
O2 K1 O4 144.21(13) 2_665 . ?
O1 K1 O4 132.35(13) 2_665 . ?
O1 K1 O4 91.63(14) . . ?
O3 K1 O4 60.29(16) . 2_665 ?
O3 K1 O4 74.69(14) 2_665 2_665 ?
O2 K1 O4 144.21(13) . 2_665 ?
O2 K1 O4 82.16(13) 2_665 2_665 ?
O1 K1 O4 91.63(14) 2_665 2_665 ?
O1 K1 O4 132.35(13) . 2_665 ?
O4 K1 O4 106.2(2) . 2_665 ?
O20 K2 O20 73.3(4) . 2_655 ?
O20 K2 O6 153.5(2) . 2_655 ?
O20 K2 O6 108.5(3) 2_655 2_655 ?
O20 K2 O6 108.5(3) . . ?
O20 K2 O6 153.5(2) 2_655 . ?
O6 K2 O6 81.8(4) 2_655 . ?
O20 K2 O5 141.9(3) . . ?
O20 K2 O5 78.5(2) 2_655 . ?
O6 K2 O5 60.9(2) 2_655 . ?
O6 K2 O5 86.2(2) . . ?
O20 K2 O5 78.5(2) . 2_655 ?
O20 K2 O5 141.9(3) 2_655 2_655 ?
O6 K2 O5 86.2(2) 2_655 2_655 ?
O6 K2 O5 60.9(2) . 2_655 ?
O5 K2 O5 137.0(3) . 2_655 ?
O20 K2 O7 85.3(3) . 2_655 ?
O20 K2 O7 57.3(2) 2_655 2_655 ?
O6 K2 O7 74.7(3) 2_655 2_655 ?
O6 K2 O7 148.1(3) . 2_655 ?
O5 K2 O7 100.6(2) . 2_655 ?
O5 K2 O7 95.7(2) 2_655 2_655 ?
O20 K2 O7 57.3(2) . . ?
O20 K2 O7 85.3(3) 2_655 . ?
O6 K2 O7 148.1(3) 2_655 . ?
O6 K2 O7 74.7(3) . . ?
O5 K2 O7 95.7(2) . . ?
O5 K2 O7 100.6(2) 2_655 . ?
O7 K2 O7 134.4(4) 2_655 . ?
O20 K2 C119 78.1(3) . 2_655 ?
O20 K2 C119 151.1(3) 2_655 2_655 ?
O6 K2 C119 95.2(3) 2_655 2_655 ?
O6 K2 C119 43.9(3) . 2_655 ?
O5 K2 C119 128.8(3) . 2_655 ?
O5 K2 C119 21.2(3) 2_655 2_655 ?
O7 K2 C119 116.6(3) 2_655 2_655 ?
O7 K2 C119 82.8(4) . 2_655 ?
O13 K3 O10 91.38(19) . . ?
O13 K3 O9 77.8(2) . . ?
O10 K3 O9 145.92(16) . . ?
O13 K3 O14 139.4(2) . . ?
O10 K3 O14 77.77(16) . . ?
O9 K3 O14 130.35(17) . . ?
O13 K3 O8 132.7(2) . . ?
O10 K3 O8 112.27(17) . . ?
O9 K3 O8 59.46(18) . . ?
O14 K3 O8 86.93(17) . . ?
O13 K3 O15 113.47(18) . . ?
O10 K3 O15 136.12(15) . . ?
O9 K3 O15 76.99(15) . . ?
O14 K3 O15 59.64(16) . . ?
O8 K3 O15 77.57(16) . . ?
O13 K3 O11 74.56(17) . . ?
O10 K3 O11 59.06(16) . . ?
O9 K3 O11 86.86(16) . . ?
O14 K3 O11 127.23(18) . . ?
O8 K3 O11 83.33(17) . . ?
O15 K3 O11 159.45(16) . . ?
O13 K3 O12 60.00(18) . . ?
O10 K3 O12 88.77(18) . . ?
O9 K3 O12 112.15(19) . . ?
O14 K3 O12 80.56(19) . . ?
O8 K3 O12 152.69(18) . . ?
O15 K3 O12 75.15(17) . . ?
O11 K3 O12 123.46(18) . . ?
C64 C63 C62 121.0(6) . . ?
C63 C64 C65 120.0(6) . . ?
C105 O1 C104 110.9(5) . . ?
C105 O1 K1 116.7(4) . . ?
C104 O1 K1 109.2(3) . . ?
C107 O2 C106 111.1(5) . . ?
C107 O2 K1 116.8(3) . . ?
C106 O2 K1 122.2(4) . . ?
C108 O3 C109 112.6(5) . . ?
C108 O3 K1 119.8(4) . . ?
C109 O3 K1 118.2(4) . . ?
C111 O4 C110 112.3(6) . . ?
C111 O4 K1 116.3(4) . . ?
C110 O4 K1 106.0(4) . . ?
O1 C104 C107 107.9(5) . 2_665 ?
O2 C107 C104 110.9(5) . 2_665 ?
O3 C108 C110 110.0(6) . 2_665 ?
C108 C110 O4 110.4(7) 2_665 . ?
C117 O6 C116 118.8(12) . . ?
C117 O6 K2 118.9(8) . . ?
C116 O6 K2 114.6(7) . . ?
C119 O5 C118 115.3(9) . . ?
C119 O5 K2 109.7(7) . . ?
C118 O5 K2 114.9(7) . . ?
C102 O15 C103 108.6(6) . . ?
C102 O15 K3 113.6(5) . . ?
C103 O15 K3 112.5(5) . . ?
C89 O8 C88 110.7(8) . . ?
C89 O8 K3 109.3(4) . . ?
C88 O8 K3 116.0(5) . . ?
C92 O10 C93 112.6(7) . . ?
C92 O10 K3 118.4(5) . . ?
C93 O10 K3 119.2(5) . . ?
C95 O11 C94 110.2(7) . . ?
C95 O11 K3 121.6(6) . . ?
C94 O11 K3 110.8(5) . . ?
C101 O14 C100 115.0(7) . . ?
C101 O14 K3 116.8(4) . . ?
C100 O14 K3 117.8(5) . . ?
C90 O9 C91 113.9(7) . . ?
C90 O9 K3 116.8(4) . . ?
C91 O9 K3 119.1(6) . . ?
C98 O13 C99 117.1(8) . . ?
C98 O13 K3 109.8(5) . . ?
C99 O13 K3 121.6(5) . . ?
C96 O12 C97 113.4(7) . . ?
C96 O12 K3 126.5(5) . . ?
C97 O12 K3 113.0(5) . . ?
O9 C90 C89 105.4(6) . . ?
O15 C102 C101 106.1(6) . . ?
O8 C89 C90 107.6(7) . . ?
O14 C101 C102 111.2(6) . . ?
C98 C97 O12 111.3(8) . . ?
O10 C93 C94 110.6(8) . . ?
O11 C94 C93 107.0(7) . . ?
O13 C98 C97 112.4(11) . . ?
C115 O7 C114 114.9(9) . . ?
C115 O7 K2 122.6(7) . . ?
C114 O7 K2 120.3(7) . . ?
O7 C114 C113 120.7(10) . . ?
O6 C116 C119 115.4(10) . 2_655 ?
O5 C119 C116 109.8(10) . 2_655 ?
C114 C113 O20 117.8(10) . . ?
C112 O20 C113 119.4(9) . . ?
C112 O20 K2 119.3(6) . . ?
C113 O20 K2 121.0(6) . . ?

_diffrn_measured_fraction_theta_max 0.990
_diffrn_reflns_theta_full        28.42
_diffrn_measured_fraction_theta_full 0.990
_refine_diff_density_max         2.215
_refine_diff_density_min         -0.464
_refine_diff_density_rms         0.116

# start Validation Reply Form
_vrf_PLAT220_12083               
;
RESPONSE: Large ellipsoid solvent molecules. Unable to model disorder.
;

data_12501_Complex_1
_database_code_depnum_ccdc_archive 'CCDC 886142'
#TrackingRef '- new_compiled_cif - 2012_08_10.txt'

_audit_creation_date             12-06-18
_audit_creation_method           CRYSTALS_ver_14.40

_oxford_structure_analysis_title 'CMC0904_0m in Pbca'
_chemical_name_systematic        ?
_chemical_melting_point          ?
_cell_length_a                   14.5775(4)
_cell_length_b                   17.1584(5)
_cell_length_c                   19.2207(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4807.6(2)

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P b c a '
_symmetry_space_group_name_Hall  ?
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
-x+1/2,y+1/2,z
x+1/2,-y+1/2,-z
x,-y+1/2,z+1/2
-x,y+1/2,-z+1/2
-x+1/2,-y,z+1/2
x+1/2,y,-z+1/2

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'
Si 0.0817 0.0704 6.2915 2.4386 3.0353 32.3337 1.9891 0.6785 1.5410 81.6937
1.1407 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Co 0.3494 0.9721 12.2841 4.2791 7.3409 0.2784 4.0034 13.5359 2.3488 71.1692
1.0118 'International Tables Vol C 4.2.6.8 and 6.1.1.4'

_cell_formula_units_Z            8

# Given Formula = C22 H31 Co1 N3 Si2
# Dc = 1.25 Fooo = 1912.00 Mu = 8.26 M = 452.61
# Found Formula = C22 H31 Co1 N3 Si2
# Dc = 1.25 FOOO = 1912.00 Mu = 8.26 M = 452.61

_chemical_formula_sum            'C22 H31 Co1 N3 Si2'
_chemical_formula_moiety         'C22 H31 Co1 N3 Si2'
_chemical_compound_source        ?
_chemical_formula_weight         452.61

_cell_measurement_reflns_used    9840
_cell_measurement_theta_min      2
_cell_measurement_theta_max      21
_cell_measurement_temperature    100

_exptl_crystal_description       'prism fragment'
_exptl_crystal_colour            red
_exptl_crystal_size_min          0.056
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_max          0.080

_exptl_crystal_density_diffrn    1.251
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000):
_exptl_crystal_F_000             1912
_exptl_absorpt_coefficient_mu    0.826

# Sheldrick geometric approximatio 0.95 0.95
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_absorpt_correction_T_min  0.99
_exptl_absorpt_correction_T_max  0.99
_diffrn_measurement_device_type  'Bruker Platform goniometer'
_diffrn_measurement_device       'three-circle goniometer with fixed chi'
_diffrn_radiation_monochromator  'Si 1 1 1 and 3 1 1'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.41328
_diffrn_measurement_method       'phi scans'
_diffrn_measurement_details      
'0.5 degree frames measured for 0.3 seconds each'
_diffrn_detector                 'CCD area detector'
_diffrn_detector_type            'Bruker APEXII'
_diffrn_detector_area_resol_mean 83.33

# If a reference occurs more than once, delete the author
# and date from subsequent references.
_computing_data_collection       'USER DEFINED DATA COLLECTION'
_computing_cell_refinement       'USER DEFINED CELL REFINEMENT'
_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      100
_diffrn_reflns_number            124878
_reflns_number_total             16577
_diffrn_reflns_av_R_equivalents  0.067
# Number of reflections without Friedels Law is 0
# Number of reflections with Friedels Law is 16577
# Theoretical number of reflections is about 33968

_diffrn_reflns_theta_min         1.380
_diffrn_reflns_theta_max         22.984
_diffrn_measured_fraction_theta_max 0.976

_diffrn_reflns_theta_full        20.685
_diffrn_measured_fraction_theta_full 0.996

_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_limit_l_max       31
_reflns_limit_h_min              0
_reflns_limit_h_max              26
_reflns_limit_k_min              0
_reflns_limit_k_max              32
_reflns_limit_l_min              0
_reflns_limit_l_max              36

_oxford_diffrn_Wilson_B_factor   1.29
_oxford_diffrn_Wilson_scale      73.21

_atom_sites_solution_primary     direct #heavy,direct,difmap,geom
# _atom_sites_solution_secondary difmap
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -1.25
_refine_diff_density_max         0.96

# 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>0.0\s(I)
_refine_ls_number_reflns         16557
_refine_ls_number_restraints     0
_refine_ls_number_parameters     253
_oxford_refine_ls_R_factor_ref   0.0869
_refine_ls_wR_factor_ref         0.1102
_refine_ls_goodness_of_fit_ref   0.9547
_refine_ls_shift/su_max          0.0015920
_refine_ls_shift/su_mean         0.0000936

# The values computed with all filters except I/sigma
_oxford_reflns_number_all        16560
_refine_ls_R_factor_all          0.0870
_refine_ls_wR_factor_all         0.1103

# The values computed with a 2 sigma cutoff - a la SHELX
_reflns_threshold_expression     I>2.0\s(I)
_reflns_number_gt                9653
_refine_ls_R_factor_gt           0.0382
_refine_ls_wR_factor_gt          0.0901

# 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 Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
Method= Modified Sheldrick
w=1/[\s^2^(F^2^) + ( 0.04P)^2^ + 1.63P]
,where P=(max(Fo^2^,0) + 2Fc^2^)/3
;
# Insert your own references if required - in alphabetical order
_publ_section_references         
;
User-defined data collection reference

User defined cell refinement

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.

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 atoms attached 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
_atom_site_attached_hydrogens
Co1 Co 0.647371(9) 0.617766(8) 0.463586(7) 0.0170 1.0000 Uani . . . . . .
Si1 Si 0.77299(2) 0.752110(17) 0.436321(17) 0.0210 1.0000 Uani . . . . . .
Si2 Si 0.84869(2) 0.60691(2) 0.51229(2) 0.0259 1.0000 Uani . . . . . .
N1 N 0.56995(6) 0.57956(5) 0.53756(4) 0.0177 1.0000 Uani . . . . . .
N2 N 0.58844(6) 0.55776(5) 0.38944(4) 0.0174 1.0000 Uani . . . . . .
N3 N 0.76477(6) 0.66162(5) 0.47351(5) 0.0193 1.0000 Uani . . . . . .
C1 C 0.49055(6) 0.48133(5) 0.46863(5) 0.0159 1.0000 Uani . . . . . .
C2 C 0.52909(6) 0.50093(5) 0.40039(5) 0.0161 1.0000 Uani . . . . . .
C3 C 0.48688(7) 0.44697(6) 0.35197(5) 0.0179 1.0000 Uani . . . . . .
C4 C 0.57209(7) 0.59984(6) 0.60746(5) 0.0183 1.0000 Uani . . . . . .
C5 C 0.62584(8) 0.65791(6) 0.63789(6) 0.0230 1.0000 Uani . . . . . .
C6 C 0.61891(8) 0.66881(7) 0.70912(6) 0.0251 1.0000 Uani . . . . . .
C7 C 0.49455(7) 0.43364(6) 0.28013(5) 0.0215 1.0000 Uani . . . . . .
C8 C 0.44170(8) 0.37565(6) 0.25048(6) 0.0248 1.0000 Uani . . . . . .
C9 C 0.61097(7) 0.57654(6) 0.31877(5) 0.0198 1.0000 Uani . . . . . .
C10 C 0.69134(8) 0.54663(7) 0.28956(6) 0.0270 1.0000 Uani . . . . . .
C11 C 0.71112(11) 0.56657(9) 0.22054(7) 0.0381 1.0000 Uani . . . . . .
C12 C 0.65350(13) 0.61463(9) 0.18303(7) 0.0439 1.0000 Uani . . . . . .
C13 C 0.57468(12) 0.64360(8) 0.21325(7) 0.0387 1.0000 Uani . . . . . .
C14 C 0.55165(9) 0.62562(6) 0.28170(6) 0.0264 1.0000 Uani . . . . . .
C15 C 0.75318(10) 0.49409(10) 0.32994(8) 0.0399 1.0000 Uani . . . . . .
C16 C 0.46506(10) 0.65610(8) 0.31366(8) 0.0354 1.0000 Uani . . . . . .
C17 C 0.65340(9) 0.79102(8) 0.42819(8) 0.0341 1.0000 Uani . . . . . .
C18 C 0.82279(12) 0.74903(9) 0.34682(8) 0.0423 1.0000 Uani . . . . . .
C19 C 0.84291(10) 0.82130(8) 0.48962(10) 0.0399 1.0000 Uani . . . . . .
C20 C 0.95410(10) 0.60152(10) 0.45719(9) 0.0431 1.0000 Uani . . . . . .
C21 C 0.88509(12) 0.64523(12) 0.59853(9) 0.0491 1.0000 Uani . . . . . .
C22 C 0.80370(10) 0.50641(8) 0.52824(9) 0.0377 1.0000 Uani . . . . . .
H51 H 0.6675 0.6903 0.6095 0.0256 1.0000 Uiso R . . . . .
H61 H 0.6575 0.7087 0.7319 0.0279 1.0000 Uiso R . . . . .
H71 H 0.5369 0.4650 0.2514 0.0241 1.0000 Uiso R . . . . .
H81 H 0.4466 0.3654 0.2000 0.0275 1.0000 Uiso R . . . . .
H111 H 0.7672 0.5459 0.1984 0.0425 1.0000 Uiso R . . . . .
H121 H 0.6686 0.6282 0.1344 0.0487 1.0000 Uiso R . . . . .
H131 H 0.5339 0.6779 0.1859 0.0428 1.0000 Uiso R . . . . .
H151 H 0.8061 0.4791 0.3008 0.0445 1.0000 Uiso R . . . . .
H152 H 0.7753 0.5215 0.3720 0.0445 1.0000 Uiso R . . . . .
H153 H 0.7190 0.4469 0.3438 0.0445 1.0000 Uiso R . . . . .
H161 H 0.4327 0.6894 0.2796 0.0394 1.0000 Uiso R . . . . .
H162 H 0.4802 0.6871 0.3554 0.0394 1.0000 Uiso R . . . . .
H163 H 0.4252 0.6120 0.3269 0.0394 1.0000 Uiso R . . . . .
H211 H 0.8312 0.6491 0.6295 0.0553 1.0000 Uiso R . . . . .
H212 H 0.9127 0.6974 0.5926 0.0553 1.0000 Uiso R . . . . .
H213 H 0.9307 0.6096 0.6193 0.0553 1.0000 Uiso R . . . . .
H201 H 0.9778 0.6547 0.4489 0.0477 1.0000 Uiso R . . . . .
H202 H 1.0013 0.5703 0.4814 0.0477 1.0000 Uiso R . . . . .
H203 H 0.9390 0.5767 0.4122 0.0477 1.0000 Uiso R . . . . .
H221 H 0.7834 0.4833 0.4837 0.0421 1.0000 Uiso R . . . . .
H222 H 0.8527 0.4738 0.5486 0.0421 1.0000 Uiso R . . . . .
H223 H 0.7513 0.5090 0.5608 0.0421 1.0000 Uiso R . . . . .
H171 H 0.6160 0.7547 0.4002 0.0380 1.0000 Uiso R . . . . .
H172 H 0.6550 0.8425 0.4052 0.0380 1.0000 Uiso R . . . . .
H173 H 0.6261 0.7964 0.4750 0.0380 1.0000 Uiso R . . . . .
H191 H 0.8178 0.8239 0.5373 0.0441 1.0000 Uiso R . . . . .
H192 H 0.8408 0.8736 0.4682 0.0441 1.0000 Uiso R . . . . .
H193 H 0.9071 0.8029 0.4914 0.0441 1.0000 Uiso R . . . . .
H181 H 0.8861 0.7287 0.3491 0.0468 1.0000 Uiso R . . . . .
H182 H 0.8235 0.8021 0.3270 0.0468 1.0000 Uiso R . . . . .
H183 H 0.7851 0.7146 0.3171 0.0468 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
Co1 0.01518(5) 0.01735(5) 0.01855(6) -0.00138(4) -0.00115(5) -0.00332(4)
Si1 0.01904(12) 0.01715(11) 0.02679(14) 0.00210(10) 0.00041(11) -0.00259(10)
Si2 0.01803(13) 0.02975(16) 0.02994(16) 0.00838(12) -0.00542(12) -0.00143(11)
N1 0.0174(3) 0.0182(3) 0.0175(3) -0.0036(3) 0.0002(3) -0.0036(3)
N2 0.0162(3) 0.0187(3) 0.0174(3) -0.0020(3) 0.0000(3) -0.0023(3)
N3 0.0168(3) 0.0180(3) 0.0231(4) 0.0020(3) -0.0034(3) -0.0038(3)
C1 0.0142(3) 0.0162(3) 0.0172(4) -0.0029(3) -0.0004(3) -0.0015(3)
C2 0.0146(3) 0.0170(3) 0.0167(4) -0.0026(3) -0.0008(3) -0.0004(3)
C3 0.0177(4) 0.0186(4) 0.0175(4) -0.0045(3) -0.0003(3) -0.0018(3)
C4 0.0183(4) 0.0187(4) 0.0178(4) -0.0042(3) -0.0009(3) -0.0022(3)
C5 0.0241(4) 0.0217(4) 0.0233(4) -0.0057(3) -0.0010(4) -0.0073(4)
C6 0.0272(5) 0.0241(5) 0.0239(5) -0.0075(4) -0.0028(4) -0.0056(4)
C7 0.0222(4) 0.0240(4) 0.0184(4) -0.0049(3) 0.0005(3) -0.0022(3)
C8 0.0269(5) 0.0268(5) 0.0206(4) -0.0083(4) -0.0004(4) -0.0031(4)
C9 0.0221(4) 0.0202(4) 0.0172(4) -0.0028(3) 0.0014(3) -0.0057(3)
C10 0.0260(5) 0.0298(5) 0.0252(5) -0.0075(4) 0.0070(4) -0.0070(4)
C11 0.0431(7) 0.0429(7) 0.0282(6) -0.0127(5) 0.0159(5) -0.0172(6)
C12 0.0720(11) 0.0404(7) 0.0194(5) -0.0025(5) 0.0079(6) -0.0217(7)
C13 0.0641(10) 0.0302(6) 0.0218(5) 0.0017(4) -0.0083(6) -0.0082(6)
C14 0.0354(6) 0.0222(5) 0.0216(4) -0.0012(4) -0.0067(4) -0.0039(4)
C15 0.0282(6) 0.0475(8) 0.0440(8) -0.0108(6) 0.0060(6) 0.0103(6)
C16 0.0330(6) 0.0343(6) 0.0387(7) -0.0036(5) -0.0122(5) 0.0074(5)
C17 0.0258(5) 0.0300(6) 0.0467(8) 0.0069(5) -0.0041(5) 0.0031(4)
C18 0.0523(8) 0.0385(7) 0.0361(7) 0.0134(6) 0.0166(7) 0.0075(7)
C19 0.0369(7) 0.0243(5) 0.0584(9) -0.0011(6) -0.0115(6) -0.0106(5)
C20 0.0228(5) 0.0494(8) 0.0570(10) 0.0172(7) 0.0054(6) 0.0081(5)
C21 0.0403(8) 0.0673(11) 0.0398(8) 0.0051(8) -0.0198(7) -0.0081(8)
C22 0.0354(6) 0.0305(6) 0.0473(8) 0.0168(6) -0.0012(6) 0.0033(5)

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.11800(2)
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
Co1 . Si1 . 2.9902(3) yes
Co1 . Si2 . 3.0860(4) yes
Co1 . N1 . 1.9301(9) yes
Co1 . N2 . 1.9569(8) yes
Co1 . N3 . 1.8792(8) yes
Si1 . Si2 . 3.0915(4) yes
Si1 . N3 . 1.7135(9) yes
Si1 . C17 . 1.8733(13) yes
Si1 . C18 . 1.8680(15) yes
Si1 . C19 . 1.8703(14) yes
Si2 . N3 . 1.7127(9) yes
Si2 . C20 . 1.8686(15) yes
Si2 . C21 . 1.8606(16) yes
Si2 . C22 . 1.8702(14) yes
N1 . C1 2_666 1.3724(12) yes
N1 . C4 . 1.3882(13) yes
N2 . C2 . 1.3205(12) yes
N2 . C9 . 1.4340(13) yes
C1 . C1 2_666 1.3932(18) yes
C1 . C2 . 1.4660(13) yes
C2 . C3 . 1.4499(13) yes
C3 . C4 2_666 1.4115(14) yes
C3 . C7 . 1.4040(14) yes
C4 . C5 . 1.3960(14) yes
C5 . C6 . 1.3855(16) yes
C5 . H51 . 0.988 no
C6 . C8 2_666 1.4020(17) yes
C6 . H61 . 0.988 no
C7 . C8 . 1.3815(15) yes
C7 . H71 . 0.988 no
C8 . H81 . 0.988 no
C9 . C10 . 1.3968(16) yes
C9 . C14 . 1.4017(16) yes
C10 . C11 . 1.4001(18) yes
C10 . C15 . 1.493(2) yes
C11 . C12 . 1.380(2) yes
C11 . H111 . 0.988 no
C12 . C13 . 1.380(2) yes
C12 . H121 . 0.988 no
C13 . C14 . 1.3923(18) yes
C13 . H131 . 0.988 no
C14 . C16 . 1.4980(19) yes
C15 . H151 . 0.988 no
C15 . H152 . 0.988 no
C15 . H153 . 0.988 no
C16 . H161 . 0.988 no
C16 . H162 . 0.988 no
C16 . H163 . 0.988 no
C17 . H171 . 0.988 no
C17 . H172 . 0.988 no
C17 . H173 . 0.988 no
C18 . H181 . 0.988 no
C18 . H182 . 0.988 no
C18 . H183 . 0.988 no
C19 . H191 . 0.988 no
C19 . H192 . 0.988 no
C19 . H193 . 0.988 no
C20 . H201 . 0.988 no
C20 . H202 . 0.988 no
C20 . H203 . 0.988 no
C21 . H211 . 0.988 no
C21 . H212 . 0.988 no
C21 . H213 . 0.988 no
C22 . H221 . 0.988 no
C22 . H222 . 0.988 no
C22 . H223 . 0.988 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
Si1 . Co1 . Si2 . 61.142(9) yes
Si1 . Co1 . N1 . 138.51(3) yes
Si2 . Co1 . N1 . 108.18(3) yes
Si1 . Co1 . N2 . 123.15(3) yes
Si2 . Co1 . N2 . 127.35(3) yes
N1 . Co1 . N2 . 95.80(3) yes
Si1 . Co1 . N3 . 31.94(3) yes
Si2 . Co1 . N3 . 29.23(3) yes
N1 . Co1 . N3 . 126.42(4) yes
N2 . Co1 . N3 . 133.19(4) yes
Co1 . Si1 . Si2 . 60.958(9) yes
Co1 . Si1 . N3 . 35.47(3) yes
Si2 . Si1 . N3 . 25.53(3) yes
Co1 . Si1 . C17 . 73.71(4) yes
Si2 . Si1 . C17 . 131.21(4) yes
N3 . Si1 . C17 . 107.02(5) yes
Co1 . Si1 . C18 . 112.18(6) yes
Si2 . Si1 . C18 . 105.87(5) yes
N3 . Si1 . C18 . 112.69(6) yes
C17 . Si1 . C18 . 107.15(7) yes
Co1 . Si1 . C19 . 136.64(6) yes
Si2 . Si1 . C19 . 93.34(5) yes
N3 . Si1 . C19 . 112.63(6) yes
C17 . Si1 . C19 . 109.07(7) yes
C18 . Si1 . C19 . 108.10(8) yes
Co1 . Si2 . Si1 . 57.901(8) yes
Co1 . Si2 . N3 . 32.40(3) yes
Si1 . Si2 . N3 . 25.54(3) yes
Co1 . Si2 . C20 . 127.82(6) yes
Si1 . Si2 . C20 . 93.77(5) yes
N3 . Si2 . C20 . 111.58(6) yes
Co1 . Si2 . C21 . 121.34(6) yes
Si1 . Si2 . C21 . 103.76(6) yes
N3 . Si2 . C21 . 113.44(7) yes
C20 . Si2 . C21 . 106.73(8) yes
Co1 . Si2 . C22 . 76.82(5) yes
Si1 . Si2 . C22 . 134.06(5) yes
N3 . Si2 . C22 . 109.05(6) yes
C20 . Si2 . C22 . 109.61(8) yes
C21 . Si2 . C22 . 106.25(8) yes
C1 2_666 N1 . Co1 . 124.79(7) yes
C1 2_666 N1 . C4 . 106.81(8) yes
Co1 . N1 . C4 . 127.93(7) yes
Co1 . N2 . C2 . 124.06(7) yes
Co1 . N2 . C9 . 118.10(6) yes
C2 . N2 . C9 . 117.84(8) yes
Co1 . N3 . Si1 . 112.59(5) yes
Co1 . N3 . Si2 . 118.37(5) yes
Si1 . N3 . Si2 . 128.93(5) yes
C1 2_666 C1 . N1 2_666 123.52(11) yes
C1 2_666 C1 . C2 . 126.38(11) yes
N1 2_666 C1 . C2 . 110.09(8) yes
C1 . C2 . N2 . 124.28(8) yes
C1 . C2 . C3 . 105.38(8) yes
N2 . C2 . C3 . 130.34(9) yes
C2 . C3 . C4 2_666 105.50(8) yes
C2 . C3 . C7 . 134.55(9) yes
C4 2_666 C3 . C7 . 119.95(9) yes
C3 2_666 C4 . N1 . 112.23(8) yes
C3 2_666 C4 . C5 . 121.09(9) yes
N1 . C4 . C5 . 126.66(9) yes
C4 . C5 . C6 . 118.00(10) yes
C4 . C5 . H51 . 121.0 no
C6 . C5 . H51 . 121.0 no
C8 2_666 C6 . C5 . 121.32(10) yes
C8 2_666 C6 . H61 . 119.3 no
C5 . C6 . H61 . 119.4 no
C3 . C7 . C8 . 118.59(10) yes
C3 . C7 . H71 . 120.7 no
C8 . C7 . H71 . 120.7 no
C6 2_666 C8 . C7 . 120.99(10) yes
C6 2_666 C8 . H81 . 119.5 no
C7 . C8 . H81 . 119.5 no
N2 . C9 . C10 . 119.35(10) yes
N2 . C9 . C14 . 118.37(10) yes
C10 . C9 . C14 . 122.27(11) yes
C9 . C10 . C11 . 117.63(13) yes
C9 . C10 . C15 . 121.30(11) yes
C11 . C10 . C15 . 121.06(12) yes
C10 . C11 . C12 . 121.04(13) yes
C10 . C11 . H111 . 119.4 no
C12 . C11 . H111 . 119.5 no
C11 . C12 . C13 . 120.13(12) yes
C11 . C12 . H121 . 120.0 no
C13 . C12 . H121 . 119.9 no
C12 . C13 . C14 . 121.24(14) yes
C12 . C13 . H131 . 119.4 no
C14 . C13 . H131 . 119.4 no
C9 . C14 . C13 . 117.69(12) yes
C9 . C14 . C16 . 121.40(11) yes
C13 . C14 . C16 . 120.88(12) yes
C10 . C15 . H151 . 109.5 no
C10 . C15 . H152 . 109.6 no
H151 . C15 . H152 . 109.5 no
C10 . C15 . H153 . 109.3 no
H151 . C15 . H153 . 109.5 no
H152 . C15 . H153 . 109.5 no
C14 . C16 . H161 . 109.4 no
C14 . C16 . H162 . 109.5 no
H161 . C16 . H162 . 109.5 no
C14 . C16 . H163 . 109.5 no
H161 . C16 . H163 . 109.5 no
H162 . C16 . H163 . 109.5 no
Si1 . C17 . H171 . 109.6 no
Si1 . C17 . H172 . 109.5 no
H171 . C17 . H172 . 109.5 no
Si1 . C17 . H173 . 109.4 no
H171 . C17 . H173 . 109.5 no
H172 . C17 . H173 . 109.5 no
Si1 . C18 . H181 . 109.4 no
Si1 . C18 . H182 . 109.5 no
H181 . C18 . H182 . 109.5 no
Si1 . C18 . H183 . 109.5 no
H181 . C18 . H183 . 109.5 no
H182 . C18 . H183 . 109.5 no
Si1 . C19 . H191 . 109.6 no
Si1 . C19 . H192 . 109.4 no
H191 . C19 . H192 . 109.5 no
Si1 . C19 . H193 . 109.5 no
H191 . C19 . H193 . 109.5 no
H192 . C19 . H193 . 109.5 no
Si2 . C20 . H201 . 109.5 no
Si2 . C20 . H202 . 109.4 no
H201 . C20 . H202 . 109.5 no
Si2 . C20 . H203 . 109.5 no
H201 . C20 . H203 . 109.5 no
H202 . C20 . H203 . 109.5 no
Si2 . C21 . H211 . 109.4 no
Si2 . C21 . H212 . 109.5 no
H211 . C21 . H212 . 109.5 no
Si2 . C21 . H213 . 109.5 no
H211 . C21 . H213 . 109.5 no
H212 . C21 . H213 . 109.5 no
Si2 . C22 . H221 . 109.4 no
Si2 . C22 . H222 . 109.5 no
H221 . C22 . H222 . 109.5 no
Si2 . C22 . H223 . 109.5 no
H221 . C22 . H223 . 109.5 no
H222 . C22 . H223 . 109.5 no

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Si2 Co1 Si1 N3 -1.97(5) . . . . no
Si2 Co1 Si1 C17 -161.33(5) . . . . no
Si2 Co1 Si1 C18 96.40(6) . . . . no
Si2 Co1 Si1 C19 -60.60(7) . . . . no
N1 Co1 Si1 N3 83.14(7) . . . . no
N1 Co1 Si1 C17 -76.22(6) . . . . no
N1 Co1 Si1 C18 -178.49(7) . . . . no
N1 Co1 Si1 C19 24.51(8) . . . . no
N2 Co1 Si1 N3 -119.84(6) . . . . no
N2 Co1 Si1 C17 80.81(6) . . . . no
N2 Co1 Si1 C18 -21.47(7) . . . . no
N2 Co1 Si1 C19 -178.47(7) . . . . no
N3 Co1 Si1 C17 -159.35(8) . . . . no
N3 Co1 Si1 C18 98.37(8) . . . . no
N3 Co1 Si1 C19 -58.63(9) . . . . no
Si1 Co1 Si2 N3 2.14(6) . . . . no
Si1 Co1 Si2 C20 -67.13(7) . . . . no
Si1 Co1 Si2 C21 86.94(7) . . . . no
Si1 Co1 Si2 C22 -171.88(6) . . . . no
N1 Co1 Si2 N3 -133.85(7) . . . . no
N1 Co1 Si2 C20 156.88(7) . . . . no
N1 Co1 Si2 C21 -49.04(8) . . . . no
N1 Co1 Si2 C22 52.13(6) . . . . no
N2 Co1 Si2 N3 113.54(7) . . . . no
N2 Co1 Si2 C20 44.27(8) . . . . no
N2 Co1 Si2 C21 -161.66(8) . . . . no
N2 Co1 Si2 C22 -60.48(6) . . . . no
N3 Co1 Si2 C20 -69.27(9) . . . . no
N3 Co1 Si2 C21 84.81(9) . . . . no
N3 Co1 Si2 C22 -174.02(8) . . . . no
Si1 Co1 N1 C4 -17.71(11) . . . . no
Si2 Co1 N1 C4 49.00(9) . . . . no
N2 Co1 N1 C4 -178.53(9) . . . . no
N3 Co1 N1 C4 23.04(10) . . . . no
Si1 Co1 N2 C2 -176.31(7) . . . . no
Si1 Co1 N2 C9 3.69(8) . . . . no
Si2 Co1 N2 C2 106.80(8) . . . . no
Si2 Co1 N2 C9 -73.20(8) . . . . no
N1 Co1 N2 C2 -11.37(8) . . . . no
N1 Co1 N2 C9 168.62(7) . . . . no
N3 Co1 N2 C2 144.68(7) . . . . no
N3 Co1 N2 C9 -35.32(9) . . . . no
Si1 Co1 N3 Si2 -176.46(10) . . . . no
Si2 Co1 N3 Si1 176.46(10) . . . . no
N1 Co1 N3 Si1 -125.17(5) . . . . no
N1 Co1 N3 Si2 58.37(7) . . . . no
N2 Co1 N3 Si1 84.95(6) . . . . no
N2 Co1 N3 Si2 -91.51(7) . . . . no
Co1 Si1 N3 Si2 176.00(11) . . . . no
C17 Si1 N3 Co1 20.73(7) . . . . no
C17 Si1 N3 Si2 -163.28(8) . . . . no
C18 Si1 N3 Co1 -96.81(7) . . . . no
C18 Si1 N3 Si2 79.19(9) . . . . no
C19 Si1 N3 Co1 140.58(6) . . . . no
C19 Si1 N3 Si2 -43.43(10) . . . . no
Co1 Si2 N3 Si1 -175.80(12) . . . . no
C20 Si2 N3 Co1 127.39(7) . . . . no
C20 Si2 N3 Si1 -48.41(10) . . . . no
C21 Si2 N3 Co1 -112.02(8) . . . . no
C21 Si2 N3 Si1 72.18(10) . . . . no
C22 Si2 N3 Co1 6.16(8) . . . . no
C22 Si2 N3 Si1 -169.64(8) . . . . no
Co1 N1 C4 C5 6.30(16) . . . . no
Co1 N2 C2 C1 7.92(13) . . . . no
Co1 N2 C2 C3 -173.42(8) . . . . no
C9 N2 C2 C1 -172.08(9) . . . . no
C9 N2 C2 C3 6.59(15) . . . . no
Co1 N2 C9 C10 81.54(11) . . . . no
Co1 N2 C9 C14 -97.49(10) . . . . no
C2 N2 C9 C10 -98.46(12) . . . . no
C2 N2 C9 C14 82.51(12) . . . . no
N2 C2 C3 C7 2.33(19) . . . . no
C1 C2 C3 C7 -178.81(11) . . . . no
C2 C3 C7 C8 -179.64(11) . . . . no
N1 C4 C5 C6 -179.32(10) . . . . no
N2 C9 C10 C11 -179.73(11) . . . . no
N2 C9 C10 C15 1.37(17) . . . . no
C14 C9 C10 C11 -0.74(17) . . . . no
C14 C9 C10 C15 -179.65(12) . . . . no
N2 C9 C14 C13 179.71(11) . . . . no
N2 C9 C14 C16 -1.93(16) . . . . no
C10 C9 C14 C13 0.71(17) . . . . no
C10 C9 C14 C16 179.07(11) . . . . no
C9 C10 C11 C12 0.5(2) . . . . no
C15 C10 C11 C12 179.44(14) . . . . no
C10 C11 C12 C13 -0.3(2) . . . . no
C11 C12 C13 C14 0.3(2) . . . . no
C12 C13 C14 C9 -0.5(2) . . . . no
C12 C13 C14 C16 -178.84(13) . . . . no

_iucr_refine_instruction_details_constraints 
;
#
# Punched on 18/06/12 at 11:52:24
#
#LIST 12
BLOCK SCALE X'S, U'S
RIDE C ( 5,X'S) H ( 51,X'S)
RIDE C ( 6,X'S) H ( 61,X'S)
RIDE C ( 7,X'S) H ( 71,X'S)
RIDE C ( 8,X'S) H ( 81,X'S)
RIDE C ( 11,X'S) H ( 111,X'S)
RIDE C ( 12,X'S) H ( 121,X'S)
RIDE C ( 13,X'S) H ( 131,X'S)
RIDE C ( 15,X'S) H ( 151,X'S) H ( 152,X'S) H ( 153,X'S)
RIDE C ( 16,X'S) H ( 161,X'S) H ( 162,X'S) H ( 163,X'S)
RIDE C ( 17,X'S) H ( 171,X'S) H ( 172,X'S) H ( 173,X'S)
RIDE C ( 18,X'S) H ( 181,X'S) H ( 182,X'S) H ( 183,X'S)
RIDE C ( 19,X'S) H ( 191,X'S) H ( 192,X'S) H ( 193,X'S)
RIDE C ( 20,X'S) H ( 201,X'S) H ( 202,X'S) H ( 203,X'S)
RIDE C ( 21,X'S) H ( 211,X'S) H ( 212,X'S) H ( 213,X'S)
RIDE C ( 22,X'S) H ( 221,X'S) H ( 222,X'S) H ( 223,X'S)
END
;

_iucr_refine_instruction_details_restraints 
;
#
# Punched on 18/06/12 at 11:52:24
#
#LIST 16
NO
REM HREST START (DO NOT REMOVE THIS LINE)
REM HREST END (DO NOT REMOVE THIS LINE)
END
;