# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_nc16b
_database_code_depnum_ccdc_archive 'CCDC 2304058'
loop_
_audit_author_name
_audit_author_address
'Olivier Roubeau'
;Instituto de Nanociencia y Materiales de Aragon (INMA), CSIC and Universidad de Zaragoza
Spain
;
_audit_update_record             
;
2024-03-01 deposited with the CCDC.	2024-04-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C82 H64 Co2 N18, 2(F6 P), F6 Si, 0.415(C7 H8), 3.756(C H4 O)'
_chemical_formula_sum            'C88.67 H82.33 Co2 F18 N18 O3.75 P2 Si'
_chemical_formula_weight         2009.95

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0037 0.0017
'XDISP Program in WinGX L.J. Farrugia, J.Appl.Cryst. 2012,45,849-854'
H H 0.0000 0.0000
'XDISP Program in WinGX L.J. Farrugia, J.Appl.Cryst. 2012,45,849-854'
Co Co 0.3576 1.0111
'XDISP Program in WinGX L.J. Farrugia, J.Appl.Cryst. 2012,45,849-854'
F F 0.0189 0.0109
'XDISP Program in WinGX L.J. Farrugia, J.Appl.Cryst. 2012,45,849-854'
N N 0.0070 0.0034
'XDISP Program in WinGX L.J. Farrugia, J.Appl.Cryst. 2012,45,849-854'
O O 0.0086 0.0064
'XDISP Program in WinGX L.J. Farrugia, J.Appl.Cryst. 2012,45,849-854'
P P 0.1088 0.1017
'XDISP Program in WinGX L.J. Farrugia, J.Appl.Cryst. 2012,45,849-854'
Si Si 0.0753 0.0744
'XDISP Program in WinGX L.J. Farrugia, J.Appl.Cryst. 2012,45,849-854'

_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_H-M_alt        'C c'
_space_group_name_Hall           'C -2yc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'

_cell_length_a                   22.5655(10)
_cell_length_b                   26.8138(10)
_cell_length_c                   17.7992(7)
_cell_angle_alpha                90
_cell_angle_beta                 125.705(3)
_cell_angle_gamma                90
_cell_volume                     8745.3(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9890
_cell_measurement_theta_min      2.53
_cell_measurement_theta_max      29.03

_exptl_crystal_description       rod
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.527
_exptl_crystal_F_000             4121
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.133
_exptl_crystal_size_mid          0.048
_exptl_crystal_size_min          0.012
_exptl_absorpt_coefficient_mu    0.565
_shelx_estimated_absorpt_T_min   0.929
_shelx_estimated_absorpt_T_max   0.993
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.689
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_process_details   'SADABS-2016/2 - Bruker AXS'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.7288
_diffrn_radiation_type           synchrotron
_diffrn_radiation_source         'Advanced Light Source station 12.2.1'
_diffrn_radiation_monochromator  'silicon 111'
_diffrn_measurement_device_type  'Bruker D8 with PHOTON II detector'
_diffrn_measurement_method       'shutterless /f and /w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            144366
_diffrn_reflns_av_unetI/netI     0.0300
_diffrn_reflns_av_R_equivalents  0.0448
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.420
_diffrn_reflns_theta_max         29.222
_diffrn_reflns_theta_full        25.930
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             21947
_reflns_number_gt                20567
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.996
_reflns_Friedel_fraction_max     0.995
_reflns_Friedel_fraction_full    0.999

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       'Bruker APEX 3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component inversion twin.
 All non-hydrogens were refined anisotropically. One of the lattice
 methanol molecules has its OH group disordered over two positions
 (O1S and O2S, with 50:50 occupancy). Three other lattice methanol
 molecules (O4S, O5S and O6S) share the same area of the lattice
 with a toluene molecule. The relative occupancies of these refined 
 to 0.585:0.415 respectively. Distance and displacement parameters 
 restraints were used to refined these disordered partial lattice 
 solvent moeities. The phenyl carbons of the toluene were also
 refined with a FLAT instruction.
 Hydrogens were placed geometrically on their carrier atom and
 refined with a riding model, where possible.
;

_vrf_PLAT420_nc16b               
;
PROBLEM: D-H Bond Without Acceptor       
RESPONSE: All methanol O-H groups actually do have an H-bond
acceptor. The details of the corresponding H-bonds are
included in this cif file. The reason why checkcif does not
find an acceptor for the hydrogens on O1S, O3S and O5S are:
i) O1S is one of the 2 components of a disordered lattice
methanol, and the other component (O2S) is the one that is
closer to the acceptor (F12); ii) O3S forms a relatively weak
hydrogen bond with Fxxx, the O3S F14 separation being larger
than 3 angstrom; iii) O4S, O5S and O6S are partially occupied
methanol molecules sharing the same area of the lattice with a
toluene molecule.
;

_vrf_PLAT934_nc16b               
;
PROBLEM: Number of (Iobs-Icalc)/Sigma(W) > 10 Outliers .. 2 Check     
RESPONSE: We have found no reason to omit these two reflections,
i.e. they are not affected by the beamstop or any other artefact.
;

_vrf_STRVA01_nc16b               
;
PROBLEM: Flack test results are ambiguous     
RESPONSE: The structure has been refined as a 2-component 
inversion twin.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0878P)²+6.0248P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.506(11)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         21947
_refine_ls_number_parameters     1269
_refine_ls_number_restraints     250
_refine_ls_R_factor_all          0.0482
_refine_ls_R_factor_gt           0.0450
_refine_ls_wR_factor_ref         0.1281
_refine_ls_wR_factor_gt          0.1251
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      1.055
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.24007(2) 0.57736(2) 0.64856(3) 0.02208(11) Uani 1 1 d . . . . .
Co2 Co 0.64607(2) 0.57452(2) 0.56355(3) 0.02176(11) Uani 1 1 d . . . . .
N1 N 0.16288(18) 0.51738(12) 0.5733(2) 0.0271(6) Uani 1 1 d . . . . .
N2 N 0.21697(17) 0.58122(11) 0.5141(2) 0.0218(6) Uani 1 1 d . . . . .
N3 N 0.23088(17) 0.61231(11) 0.4670(2) 0.0228(6) Uani 1 1 d . . . . .
H3A H 0.267462 0.633570 0.493258 0.027 Uiso 1 1 calc R U . . .
N4 N 0.51840(17) 0.65694(11) 0.4625(2) 0.0224(6) Uani 1 1 d . . . . .
H4B H 0.482901 0.639047 0.455756 0.027 Uiso 1 1 calc R U . . .
N5 N 0.58767(17) 0.64071(12) 0.5052(2) 0.0242(6) Uani 1 1 d . . . . .
N6 N 0.72510(19) 0.62369(13) 0.5724(2) 0.0275(6) Uani 1 1 d . . . . .
N7 N 0.15143(18) 0.62639(13) 0.6161(2) 0.0268(6) Uani 1 1 d . . . . .
N8 N 0.28960(17) 0.64833(12) 0.6844(2) 0.0231(6) Uani 1 1 d . . . . .
N9 N 0.35545(17) 0.66939(12) 0.7221(2) 0.0240(6) Uani 1 1 d . . . . .
H9A H 0.394202 0.652823 0.735603 0.029 Uiso 1 1 calc R U . . .
N10 N 0.65022(17) 0.63584(11) 0.7229(2) 0.0226(6) Uani 1 1 d . . . . .
H10B H 0.611017 0.654334 0.687577 0.027 Uiso 1 1 calc R U . . .
N11 N 0.66804(17) 0.59678(11) 0.6920(2) 0.0224(6) Uani 1 1 d . . . . .
N12 N 0.73182(18) 0.52394(13) 0.6629(2) 0.0265(6) Uani 1 1 d . . . . .
N13 N 0.25763(18) 0.55241(12) 0.7752(2) 0.0247(6) Uani 1 1 d . . . . .
N14 N 0.33453(18) 0.53223(12) 0.7117(2) 0.0242(6) Uani 1 1 d . . . . .
N15 N 0.37288(18) 0.51190(12) 0.6841(2) 0.0254(6) Uani 1 1 d . . . . .
H15A H 0.375152 0.524588 0.640252 0.030 Uiso 1 1 calc R U . . .
N16 N 0.53989(18) 0.50652(12) 0.5793(2) 0.0260(6) Uani 1 1 d . . . . .
H16B H 0.533743 0.526053 0.613938 0.031 Uiso 1 1 calc R U . . .
N17 N 0.56346(17) 0.52263(12) 0.5300(2) 0.0239(6) Uani 1 1 d . . . . .
N18 N 0.62944(17) 0.53391(12) 0.4499(2) 0.0239(6) Uani 1 1 d . . . . .
C1 C 0.1383(2) 0.48370(15) 0.6057(3) 0.0322(8) Uani 1 1 d . . . . .
H1A H 0.161636 0.481769 0.670496 0.039 Uiso 1 1 calc R U . . .
C2 C 0.0803(3) 0.45177(16) 0.5479(4) 0.0367(9) Uani 1 1 d . . . . .
H2A H 0.064893 0.428677 0.573769 0.044 Uiso 1 1 calc R U . . .
C3 C 0.0452(2) 0.45337(15) 0.4540(3) 0.0335(9) Uani 1 1 d . . . . .
C4 C 0.0709(2) 0.48743(15) 0.4192(3) 0.0308(8) Uani 1 1 d . . . . .
H4A H 0.048872 0.489275 0.354680 0.037 Uiso 1 1 calc R U . . .
C5 C 0.1292(2) 0.51849(13) 0.4809(3) 0.0252(7) Uani 1 1 d . . . . .
C6 C 0.15736(19) 0.55555(13) 0.4495(2) 0.0231(7) Uani 1 1 d . . . . .
C7 C 0.1333(2) 0.57055(13) 0.3605(3) 0.0252(7) Uani 1 1 d . . . . .
H7A H 0.092408 0.558256 0.303105 0.030 Uiso 1 1 calc R U . . .
C8 C 0.18178(19) 0.60705(13) 0.3742(2) 0.0235(7) Uani 1 1 d . . . . .
C9 C 0.1820(2) 0.63910(14) 0.3070(2) 0.0259(7) Uani 1 1 d . . . . .
C10 C 0.1178(2) 0.64519(16) 0.2191(3) 0.0304(8) Uani 1 1 d . . . . .
H10A H 0.075377 0.626977 0.201484 0.036 Uiso 1 1 calc R U . . .
C11 C 0.1156(2) 0.67780(19) 0.1572(3) 0.0375(9) Uani 1 1 d . . . . .
H11A H 0.071653 0.681631 0.096886 0.045 Uiso 1 1 calc R U . . .
C12 C 0.1769(2) 0.70485(16) 0.1825(3) 0.0328(8) Uani 1 1 d . . . . .
H12A H 0.174681 0.727552 0.139896 0.039 Uiso 1 1 calc R U . . .
C13 C 0.2418(2) 0.69888(14) 0.2700(3) 0.0271(7) Uani 1 1 d . . . . .
C14 C 0.2442(2) 0.66544(13) 0.3316(3) 0.0242(7) Uani 1 1 d . . . . .
H14A H 0.288605 0.660527 0.390904 0.029 Uiso 1 1 calc R U . . .
C15 C 0.3083(2) 0.72715(14) 0.2995(2) 0.0257(7) Uani 1 1 d . . . . .
C16 C 0.3060(2) 0.77862(14) 0.2846(3) 0.0292(8) Uani 1 1 d . . . . .
H16A H 0.260362 0.795415 0.250337 0.035 Uiso 1 1 calc R U . . .
C17 C 0.3696(2) 0.80525(15) 0.3192(3) 0.0330(8) Uani 1 1 d . . . . .
H17A H 0.367157 0.840260 0.309599 0.040 Uiso 1 1 calc R U . . .
C18 C 0.4367(2) 0.78166(14) 0.3677(3) 0.0304(8) Uani 1 1 d . . . . .
H18A H 0.480043 0.800255 0.391358 0.037 Uiso 1 1 calc R U . . .
C19 C 0.4400(2) 0.72968(13) 0.3816(3) 0.0250(7) Uani 1 1 d . . . . .
C20 C 0.3755(2) 0.70339(13) 0.3473(3) 0.0249(7) Uani 1 1 d . . . . .
H20A H 0.377764 0.668396 0.357049 0.030 Uiso 1 1 calc R U . . .
C21 C 0.5105(2) 0.70418(13) 0.4313(3) 0.0244(7) Uani 1 1 d . . . . .
C22 C 0.5776(2) 0.71907(15) 0.4541(3) 0.0278(7) Uani 1 1 d . . . . .
H22A H 0.589869 0.750363 0.441543 0.033 Uiso 1 1 calc R U . . .
C23 C 0.6237(2) 0.67830(14) 0.4997(2) 0.0240(7) Uani 1 1 d . . . . .
C24 C 0.7018(2) 0.67085(15) 0.5434(3) 0.0271(7) Uani 1 1 d . . . . .
C25 C 0.7483(2) 0.70916(17) 0.5568(3) 0.0340(8) Uani 1 1 d . . . . .
H25A H 0.730074 0.742032 0.536607 0.041 Uiso 1 1 calc R U . . .
C26 C 0.8217(3) 0.6988(2) 0.6001(3) 0.0402(10) Uani 1 1 d . . . . .
C27 C 0.8447(3) 0.6503(2) 0.6250(3) 0.0401(10) Uani 1 1 d . . . . .
H27A H 0.894164 0.641739 0.651906 0.048 Uiso 1 1 calc R U . . .
C28 C 0.7954(2) 0.61372(17) 0.6106(3) 0.0335(8) Uani 1 1 d . . . . .
H28A H 0.812202 0.580399 0.628458 0.040 Uiso 1 1 calc R U . . .
C29 C -0.0180(3) 0.42005(19) 0.3897(4) 0.0470(12) Uani 1 1 d . . . . .
H29A H -0.057417 0.439781 0.338159 0.071 Uiso 1 1 calc R U . . .
H29B H -0.035384 0.404277 0.423080 0.071 Uiso 1 1 calc R U . . .
H29C H -0.002451 0.394245 0.365556 0.071 Uiso 1 1 calc R U . . .
C30 C 0.8744(3) 0.7409(3) 0.6217(4) 0.0561(15) Uani 1 1 d . . . . .
H30A H 0.869404 0.767170 0.655827 0.084 Uiso 1 1 calc R U . . .
H30B H 0.863480 0.754572 0.563771 0.084 Uiso 1 1 calc R U . . .
H30C H 0.924521 0.728047 0.659316 0.084 Uiso 1 1 calc R U . . .
C31 C 0.0809(2) 0.61419(18) 0.5767(3) 0.0358(9) Uani 1 1 d . . . . .
H31A H 0.067356 0.579995 0.567072 0.043 Uiso 1 1 calc R U . . .
C32 C 0.0278(2) 0.65005(19) 0.5498(3) 0.0371(9) Uani 1 1 d . . . . .
H32A H -0.021181 0.640112 0.522722 0.045 Uiso 1 1 calc R U . . .
C33 C 0.0455(2) 0.70013(18) 0.5622(3) 0.0348(9) Uani 1 1 d . . . . .
C34 C 0.1185(2) 0.71262(16) 0.6055(3) 0.0320(8) Uani 1 1 d . . . . .
H34A H 0.133360 0.746558 0.616819 0.038 Uiso 1 1 calc R U . . .
C35 C 0.1694(2) 0.67485(14) 0.6322(3) 0.0255(7) Uani 1 1 d . . . . .
C36 C 0.2462(2) 0.68600(14) 0.6755(2) 0.0238(7) Uani 1 1 d . . . . .
C37 C 0.2852(2) 0.73020(14) 0.7086(3) 0.0259(7) Uani 1 1 d . . . . .
H37A H 0.267470 0.761800 0.711388 0.031 Uiso 1 1 calc R U . . .
C38 C 0.3554(2) 0.71878(13) 0.7369(3) 0.0248(7) Uani 1 1 d . . . . .
C39 C 0.4184(2) 0.75119(14) 0.7730(3) 0.0276(7) Uani 1 1 d . . . . .
C40 C 0.4088(3) 0.80297(15) 0.7697(4) 0.0378(10) Uani 1 1 d . . . . .
H40A H 0.361701 0.816523 0.743870 0.045 Uiso 1 1 calc R U . . .
C41 C 0.4683(3) 0.83437(17) 0.8042(4) 0.0445(11) Uani 1 1 d . . . . .
H41A H 0.461816 0.869462 0.802480 0.053 Uiso 1 1 calc R U . . .
C42 C 0.5362(3) 0.81517(16) 0.8409(4) 0.0386(10) Uani 1 1 d . . . . .
H42A H 0.576560 0.837098 0.864798 0.046 Uiso 1 1 calc R U . . .
C43 C 0.5470(2) 0.76364(15) 0.8435(3) 0.0293(8) Uani 1 1 d . . . . .
C44 C 0.4876(2) 0.73219(14) 0.8099(3) 0.0276(7) Uani 1 1 d . . . . .
H44A H 0.494432 0.697111 0.812262 0.033 Uiso 1 1 calc R U . . .
C45 C 0.6198(2) 0.74361(15) 0.8778(3) 0.0289(8) Uani 1 1 d . . . . .
C46 C 0.6837(2) 0.76387(17) 0.9552(3) 0.0339(9) Uani 1 1 d . . . . .
H46A H 0.680780 0.791039 0.987116 0.041 Uiso 1 1 calc R U . . .
C47 C 0.7514(2) 0.74474(17) 0.9858(3) 0.0341(9) Uani 1 1 d . . . . .
H47A H 0.794413 0.759187 1.037952 0.041 Uiso 1 1 calc R U . . .
C48 C 0.7566(2) 0.70488(16) 0.9411(3) 0.0308(8) Uani 1 1 d . . . . .
H48A H 0.803060 0.691606 0.962835 0.037 Uiso 1 1 calc R U . . .
C49 C 0.6934(2) 0.68410(14) 0.8638(3) 0.0268(7) Uani 1 1 d . . . . .
C50 C 0.6251(2) 0.70342(14) 0.8326(3) 0.0268(7) Uani 1 1 d . . . . .
H50A H 0.582162 0.689070 0.780184 0.032 Uiso 1 1 calc R U . . .
C51 C 0.6999(2) 0.64310(15) 0.8145(3) 0.0261(7) Uani 1 1 d . . . . .
C52 C 0.7532(2) 0.60728(15) 0.8446(3) 0.0274(7) Uani 1 1 d . . . . .
H52A H 0.795927 0.602616 0.905575 0.033 Uiso 1 1 calc R U . . .
C53 C 0.7307(2) 0.57942(13) 0.7660(3) 0.0236(7) Uani 1 1 d . . . . .
C54 C 0.7621(2) 0.53526(15) 0.7521(3) 0.0266(7) Uani 1 1 d . . . . .
C55 C 0.8180(2) 0.50822(17) 0.8245(3) 0.0344(9) Uani 1 1 d . . . . .
H55A H 0.837967 0.517559 0.886492 0.041 Uiso 1 1 calc R U . . .
C56 C 0.8453(3) 0.46671(18) 0.8062(3) 0.0400(10) Uani 1 1 d . . . . .
C57 C 0.8143(3) 0.45562(18) 0.7152(3) 0.0402(10) Uani 1 1 d . . . . .
H57A H 0.831597 0.427853 0.699978 0.048 Uiso 1 1 calc R U . . .
C58 C 0.7581(2) 0.48454(15) 0.6453(3) 0.0317(8) Uani 1 1 d . . . . .
H58A H 0.737526 0.476069 0.582733 0.038 Uiso 1 1 calc R U . . .
C59 C -0.0110(3) 0.7409(2) 0.5288(4) 0.0467(11) Uani 1 1 d . . . . .
H59A H -0.000138 0.760688 0.581727 0.070 Uiso 1 1 calc R U . . .
H59B H -0.059514 0.725920 0.497745 0.070 Uiso 1 1 calc R U . . .
H59C H -0.009814 0.762512 0.485253 0.070 Uiso 1 1 calc R U . . .
C60 C 0.9077(3) 0.4371(2) 0.8839(4) 0.0581(16) Uani 1 1 d . . . . .
H60A H 0.916954 0.447495 0.942597 0.087 Uiso 1 1 calc R U . . .
H60B H 0.951531 0.442940 0.885902 0.087 Uiso 1 1 calc R U . . .
H60C H 0.895469 0.401533 0.873781 0.087 Uiso 1 1 calc R U . . .
C61 C 0.2194(2) 0.56690(15) 0.8070(3) 0.0283(7) Uani 1 1 d . . . . .
H61A H 0.185118 0.593212 0.776239 0.034 Uiso 1 1 calc R U . . .
C62 C 0.2281(2) 0.54481(16) 0.8840(3) 0.0309(8) Uani 1 1 d . . . . .
H62A H 0.200464 0.555819 0.905500 0.037 Uiso 1 1 calc R U . . .
C63 C 0.2776(2) 0.50688(16) 0.9274(3) 0.0302(8) Uani 1 1 d . . . . .
H63A H 0.283906 0.490763 0.979199 0.036 Uiso 1 1 calc R U . . .
C64 C 0.3185(2) 0.49187(15) 0.8963(3) 0.0278(7) Uani 1 1 d . . . . .
H64A H 0.353628 0.465994 0.926846 0.033 Uiso 1 1 calc R U . . .
C65 C 0.3069(2) 0.51547(14) 0.8198(3) 0.0240(7) Uani 1 1 d . . . . .
C66 C 0.3452(2) 0.50232(14) 0.7791(2) 0.0245(7) Uani 1 1 d . . . . .
C67 C 0.3915(2) 0.46249(13) 0.7941(3) 0.0249(7) Uani 1 1 d . . . . .
H67A H 0.408137 0.436285 0.837936 0.030 Uiso 1 1 calc R U . . .
C68 C 0.4077(2) 0.46988(13) 0.7307(3) 0.0242(7) Uani 1 1 d . . . . .
C69 C 0.4502(2) 0.44059(14) 0.7079(3) 0.0258(7) Uani 1 1 d . . . . .
C70 C 0.4742(2) 0.39240(15) 0.7427(3) 0.0324(8) Uani 1 1 d . . . . .
H70A H 0.464867 0.378512 0.783973 0.039 Uiso 1 1 calc R U . . .
C71 C 0.5116(3) 0.36495(16) 0.7166(3) 0.0374(9) Uani 1 1 d . . . . .
H71A H 0.526920 0.332009 0.739685 0.045 Uiso 1 1 calc R U . . .
C72 C 0.5270(3) 0.38437(15) 0.6581(3) 0.0342(8) Uani 1 1 d . . . . .
H72A H 0.552625 0.365000 0.640882 0.041 Uiso 1 1 calc R U . . .
C73 C 0.5047(2) 0.43273(14) 0.6244(3) 0.0275(7) Uani 1 1 d . . . . .
C74 C 0.4657(2) 0.46003(13) 0.6485(3) 0.0251(7) Uani 1 1 d . . . . .
H74A H 0.449317 0.492614 0.623995 0.030 Uiso 1 1 calc R U . . .
C75 C 0.5266(2) 0.45734(14) 0.5701(3) 0.0259(7) Uani 1 1 d . . . . .
C76 C 0.5419(2) 0.44005(14) 0.5094(3) 0.0262(7) Uani 1 1 d . . . . .
H76A H 0.537802 0.406821 0.488369 0.031 Uiso 1 1 calc R U . . .
C77 C 0.5647(2) 0.48209(13) 0.4862(3) 0.0240(7) Uani 1 1 d . . . . .
C78 C 0.5933(2) 0.49013(14) 0.4320(2) 0.0243(7) Uani 1 1 d . . . . .
C79 C 0.5866(2) 0.45596(15) 0.3689(3) 0.0283(7) Uani 1 1 d . . . . .
H79A H 0.560994 0.425507 0.357002 0.034 Uiso 1 1 calc R U . . .
C80 C 0.6183(2) 0.46750(17) 0.3238(3) 0.0315(8) Uani 1 1 d . . . . .
H80A H 0.615592 0.444372 0.281394 0.038 Uiso 1 1 calc R U . . .
C81 C 0.6539(2) 0.51250(17) 0.3401(3) 0.0315(8) Uani 1 1 d . . . . .
H81A H 0.675131 0.520965 0.308839 0.038 Uiso 1 1 calc R U . . .
C82 C 0.6577(2) 0.54503(15) 0.4037(3) 0.0276(7) Uani 1 1 d . . . . .
H82A H 0.681254 0.576293 0.414682 0.033 Uiso 1 1 calc R U . . .
P1 P 0.73986(10) 0.66069(7) 0.33232(12) 0.0577(4) Uani 1 1 d . . . . .
F7 F 0.7885(3) 0.65958(17) 0.2958(4) 0.0786(12) Uani 1 1 d . . . . .
F8 F 0.6887(3) 0.66157(16) 0.3660(3) 0.0752(11) Uani 1 1 d . . . . .
F9 F 0.7774(3) 0.7116(2) 0.3851(4) 0.1047(18) Uani 1 1 d . . . . .
F10 F 0.7966(3) 0.6280(2) 0.4174(4) 0.1103(19) Uani 1 1 d . . . . .
F11 F 0.7013(3) 0.61078(16) 0.2761(4) 0.0807(12) Uani 1 1 d . . . . .
F12 F 0.6812(3) 0.69220(17) 0.2440(3) 0.0781(12) Uani 1 1 d . . . . .
P2 P 0.93396(10) 0.48414(12) 0.62122(12) 0.0836(7) Uani 1 1 d . U . . .
F13 F 1.0183(2) 0.5001(2) 0.6810(4) 0.0915(13) Uani 1 1 d . U . . .
F14 F 0.9564(3) 0.4340(3) 0.6733(4) 0.1241(18) Uani 1 1 d . U . . .
F15 F 0.8517(3) 0.4705(4) 0.5624(3) 0.149(2) Uani 1 1 d . U . . .
F16 F 0.9397(3) 0.4633(3) 0.5435(4) 0.127(2) Uani 1 1 d . U . . .
F17 F 0.9137(5) 0.5361(4) 0.5720(5) 0.166(2) Uani 1 1 d . U . . .
F18 F 0.9296(3) 0.5082(4) 0.6989(4) 0.139(2) Uani 1 1 d . U . . .
Si1 Si 0.44001(6) 0.62208(3) 0.59926(7) 0.02109(17) Uani 1 1 d . . . . .
F1 F 0.38331(13) 0.57255(8) 0.57372(16) 0.0254(4) Uani 1 1 d . . . . .
F2 F 0.49686(13) 0.66897(9) 0.62163(16) 0.0298(5) Uani 1 1 d . . . . .
F3 F 0.36821(13) 0.66011(8) 0.55437(16) 0.0284(5) Uani 1 1 d . . . . .
F4 F 0.45617(12) 0.62676(8) 0.70452(15) 0.0263(4) Uani 1 1 d . . . . .
F5 F 0.51119(13) 0.58239(9) 0.64615(16) 0.0291(5) Uani 1 1 d . . . . .
F6 F 0.42416(12) 0.61394(9) 0.49401(15) 0.0271(4) Uani 1 1 d . . . . .
C1S C 0.6795(4) 0.6444(2) 0.0598(4) 0.0573(14) Uani 1 1 d . . . . .
H1S1 H 0.716894 0.670211 0.080983 0.086 Uiso 1 1 calc R U . A 1
H1S2 H 0.681842 0.620957 0.019324 0.086 Uiso 1 1 calc R U . A 1
H1S3 H 0.688198 0.626469 0.113313 0.086 Uiso 1 1 calc R U . A 1
O1S O 0.6135(6) 0.6657(4) 0.0129(11) 0.082(4) Uani 0.5 1 d . . P B 1
H1S H 0.600484 0.669464 0.048172 0.123 Uiso 0.5 1 calc R U P B 1
O2S O 0.6364(10) 0.6658(5) 0.0834(13) 0.096(5) Uani 0.5 1 d . . P B 2
H2S H 0.654308 0.659442 0.139059 0.144 Uiso 0.5 1 calc R U P B 2
O3S O 0.9342(3) 0.3362(2) 0.5468(4) 0.0881(16) Uani 1 1 d D U . C 1
H3S H 0.968685 0.354912 0.585408 0.132 Uiso 1 1 calc R U . C 1
C3S C 0.9447(4) 0.2875(3) 0.5865(5) 0.0722(18) Uani 1 1 d D U . C 1
H3S1 H 0.997096 0.280728 0.629790 0.108 Uiso 1 1 calc R U . C 1
H3S2 H 0.922261 0.262426 0.537160 0.108 Uiso 1 1 calc R U . C 1
H3S3 H 0.922035 0.286176 0.619477 0.108 Uiso 1 1 calc R U . C 1
C4S C 0.7619(6) 0.8767(4) 0.5861(8) 0.060(2) Uani 0.5852 1 d D U P D 1
H4S1 H 0.807805 0.860185 0.633579 0.090 Uiso 0.5852 1 d R U P D 1
H4S2 H 0.732355 0.881605 0.609539 0.090 Uiso 0.5852 1 d R U P D 1
H4S3 H 0.772475 0.909085 0.570939 0.090 Uiso 0.5852 1 d R U P D 1
O4S O 0.7234(5) 0.8469(3) 0.5061(6) 0.0638(18) Uani 0.5852 1 d D U P D 1
H4S H 0.750895 0.839220 0.490494 0.096 Uiso 0.5852 1 d R U P D 1
C5S C 0.8467(5) 0.8388(4) 0.4347(6) 0.053(2) Uani 0.5852 1 d D U P E 1
H5S1 H 0.851726 0.874458 0.449184 0.080 Uiso 0.5852 1 d R U P E 1
H5S2 H 0.850256 0.833248 0.383084 0.080 Uiso 0.5852 1 d R U P E 1
H5S3 H 0.885626 0.820348 0.489134 0.080 Uiso 0.5852 1 d R U P E 1
O5S O 0.7841(5) 0.8233(3) 0.4119(6) 0.072(2) Uani 0.5852 1 d D U P E 1
H5S H 0.751067 0.834355 0.359321 0.109 Uiso 0.5852 1 d R U P E 1
O6S O 0.5838(6) 0.8304(4) 0.3673(7) 0.078(2) Uani 0.5852 1 d D U P F 1
H6S H 0.624137 0.840390 0.413756 0.117 Uiso 0.5852 1 d R U P F 1
C6S C 0.5896(10) 0.8198(9) 0.2985(12) 0.109(4) Uani 0.5852 1 d D U P F 1
H6S1 H 0.634751 0.834383 0.312159 0.164 Uiso 0.5852 1 d R U P F 1
H6S2 H 0.547771 0.833243 0.239759 0.164 Uiso 0.5852 1 d R U P F 1
H6S3 H 0.591101 0.783503 0.293699 0.164 Uiso 0.5852 1 d R U P F 1
C11S C 0.7009(6) 0.8206(4) 0.3809(6) 0.063(2) Uani 0.4148 1 d DG U P G 2
H11B H 0.690872 0.805774 0.326145 0.075 Uiso 0.4148 1 calc R U P G 2
C12S C 0.7716(5) 0.8355(4) 0.4507(7) 0.060(2) Uani 0.4148 1 d G U P G 2
H12B H 0.809816 0.830787 0.443639 0.072 Uiso 0.4148 1 calc R U P G 2
C13S C 0.7863(4) 0.8573(4) 0.5308(6) 0.059(2) Uani 0.4148 1 d G U P G 2
H13A H 0.834605 0.867422 0.578540 0.070 Uiso 0.4148 1 calc R U P G 2
C14S C 0.7304(6) 0.8642(4) 0.5412(6) 0.063(3) Uani 0.4148 1 d G U P G 2
H14B H 0.740451 0.879045 0.595948 0.076 Uiso 0.4148 1 calc R U P G 2
C15S C 0.6597(5) 0.8493(4) 0.4714(8) 0.061(2) Uani 0.4148 1 d DG U P G 2
H15B H 0.621507 0.854033 0.478454 0.073 Uiso 0.4148 1 calc R U P G 2
C16S C 0.6450(4) 0.8276(4) 0.3913(6) 0.069(3) Uani 0.4148 1 d DG U P G 2
C17S C 0.5681(12) 0.8118(7) 0.3165(15) 0.127(7) Uani 0.4148 1 d D U P G 2
H17B H 0.566571 0.797224 0.264879 0.190 Uiso 0.4148 1 calc R U P G 2
H17C H 0.551881 0.787023 0.341297 0.190 Uiso 0.4148 1 calc R U P G 2
H17D H 0.535894 0.840943 0.294611 0.190 Uiso 0.4148 1 calc R U P G 2


_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
Co1 N8 2.108(3) . ?
Co1 N14 2.115(3) . ?
Co1 N2 2.134(3) . ?
Co1 N13 2.154(3) . ?
Co1 N1 2.166(3) . ?
Co1 N7 2.171(3) . ?
Co2 N5 2.090(3) . ?
Co2 N17 2.114(3) . ?
Co2 N11 2.123(3) . ?
Co2 N18 2.129(3) . ?
Co2 N6 2.148(3) . ?
Co2 N12 2.172(3) . ?
N1 C5 1.351(5) . ?
N1 C1 1.352(5) . ?
N2 C6 1.342(5) . ?
N2 N3 1.343(4) . ?
N3 C8 1.357(5) . ?
N3 H3A 0.8800 . ?
N4 N5 1.350(4) . ?
N4 C21 1.353(5) . ?
N4 H4B 0.8800 . ?
N5 C23 1.335(5) . ?
N6 C28 1.338(5) . ?
N6 C24 1.351(5) . ?
N7 C35 1.341(5) . ?
N7 C31 1.352(5) . ?
N8 N9 1.347(4) . ?
N8 C36 1.351(5) . ?
N9 C38 1.350(5) . ?
N9 H9A 0.8800 . ?
N10 N11 1.348(4) . ?
N10 C51 1.350(5) . ?
N10 H10B 0.8800 . ?
N11 C53 1.332(5) . ?
N12 C58 1.335(5) . ?
N12 C54 1.347(5) . ?
N13 C61 1.336(5) . ?
N13 C65 1.348(5) . ?
N14 N15 1.335(4) . ?
N14 C66 1.343(5) . ?
N15 C68 1.347(5) . ?
N15 H15A 0.8800 . ?
N16 N17 1.336(4) . ?
N16 C75 1.341(5) . ?
N16 H16B 0.8800 . ?
N17 C77 1.347(5) . ?
N18 C82 1.335(5) . ?
N18 C78 1.357(5) . ?
C1 C2 1.390(6) . ?
C1 H1A 0.9500 . ?
C2 C3 1.370(7) . ?
C2 H2A 0.9500 . ?
C3 C4 1.405(6) . ?
C3 C29 1.495(6) . ?
C4 C5 1.394(5) . ?
C4 H4A 0.9500 . ?
C5 C6 1.456(5) . ?
C6 C7 1.401(5) . ?
C7 C8 1.380(5) . ?
C7 H7A 0.9500 . ?
C8 C9 1.474(5) . ?
C9 C10 1.388(5) . ?
C9 C14 1.393(5) . ?
C10 C11 1.385(6) . ?
C10 H10A 0.9500 . ?
C11 C12 1.385(6) . ?
C11 H11A 0.9500 . ?
C12 C13 1.391(5) . ?
C12 H12A 0.9500 . ?
C13 C14 1.392(5) . ?
C13 C15 1.478(5) . ?
C14 H14A 0.9500 . ?
C15 C20 1.387(5) . ?
C15 C16 1.401(5) . ?
C16 C17 1.385(6) . ?
C16 H16A 0.9500 . ?
C17 C18 1.382(6) . ?
C17 H17A 0.9500 . ?
C18 C19 1.410(5) . ?
C18 H18A 0.9500 . ?
C19 C20 1.396(5) . ?
C19 C21 1.463(5) . ?
C20 H20A 0.9500 . ?
C21 C22 1.378(5) . ?
C22 C23 1.397(6) . ?
C22 H22A 0.9500 . ?
C23 C24 1.466(5) . ?
C24 C25 1.385(6) . ?
C25 C26 1.388(7) . ?
C25 H25A 0.9500 . ?
C26 C27 1.376(8) . ?
C26 C30 1.517(7) . ?
C27 C28 1.390(7) . ?
C27 H27A 0.9500 . ?
C28 H28A 0.9500 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.386(6) . ?
C31 H31A 0.9500 . ?
C32 C33 1.381(7) . ?
C32 H32A 0.9500 . ?
C33 C34 1.392(6) . ?
C33 C59 1.512(6) . ?
C34 C35 1.391(5) . ?
C34 H34A 0.9500 . ?
C35 C36 1.458(5) . ?
C36 C37 1.386(5) . ?
C37 C38 1.388(5) . ?
C37 H37A 0.9500 . ?
C38 C39 1.459(5) . ?
C39 C44 1.390(6) . ?
C39 C40 1.401(5) . ?
C40 C41 1.388(6) . ?
C40 H40A 0.9500 . ?
C41 C42 1.369(7) . ?
C41 H41A 0.9500 . ?
C42 C43 1.399(6) . ?
C42 H42A 0.9500 . ?
C43 C44 1.389(5) . ?
C43 C45 1.479(6) . ?
C44 H44A 0.9500 . ?
C45 C50 1.392(5) . ?
C45 C46 1.398(6) . ?
C46 C47 1.385(7) . ?
C46 H46A 0.9500 . ?
C47 C48 1.378(6) . ?
C47 H47A 0.9500 . ?
C48 C49 1.395(5) . ?
C48 H48A 0.9500 . ?
C49 C50 1.397(6) . ?
C49 C51 1.465(5) . ?
C50 H50A 0.9500 . ?
C51 C52 1.380(6) . ?
C52 C53 1.395(5) . ?
C52 H52A 0.9500 . ?
C53 C54 1.474(5) . ?
C54 C55 1.371(6) . ?
C55 C56 1.400(6) . ?
C55 H55A 0.9500 . ?
C56 C57 1.370(7) . ?
C56 C60 1.501(7) . ?
C57 C58 1.385(6) . ?
C57 H57A 0.9500 . ?
C58 H58A 0.9500 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 C62 1.397(6) . ?
C61 H61A 0.9500 . ?
C62 C63 1.368(6) . ?
C62 H62A 0.9500 . ?
C63 C64 1.384(6) . ?
C63 H63A 0.9500 . ?
C64 C65 1.381(5) . ?
C64 H64A 0.9500 . ?
C65 C66 1.459(5) . ?
C66 C67 1.407(5) . ?
C67 C68 1.388(5) . ?
C67 H67A 0.9500 . ?
C68 C69 1.469(5) . ?
C69 C74 1.393(5) . ?
C69 C70 1.398(5) . ?
C70 C71 1.388(6) . ?
C70 H70A 0.9500 . ?
C71 C72 1.380(6) . ?
C71 H71A 0.9500 . ?
C72 C73 1.394(5) . ?
C72 H72A 0.9500 . ?
C73 C74 1.391(5) . ?
C73 C75 1.473(5) . ?
C74 H74A 0.9500 . ?
C75 C76 1.392(5) . ?
C76 C77 1.398(5) . ?
C76 H76A 0.9500 . ?
C77 C78 1.456(5) . ?
C78 C79 1.387(5) . ?
C79 C80 1.388(6) . ?
C79 H79A 0.9500 . ?
C80 C81 1.383(6) . ?
C80 H80A 0.9500 . ?
C81 C82 1.392(6) . ?
C81 H81A 0.9500 . ?
C82 H82A 0.9500 . ?
P1 F10 1.561(5) . ?
P1 F7 1.569(5) . ?
P1 F8 1.581(4) . ?
P1 F12 1.584(4) . ?
P1 F11 1.591(5) . ?
P1 F9 1.593(5) . ?
P2 F14 1.541(7) . ?
P2 F15 1.552(6) . ?
P2 F16 1.566(5) . ?
P2 F17 1.566(8) . ?
P2 F18 1.580(6) . ?
P2 F13 1.604(5) . ?
Si1 F2 1.670(3) . ?
Si1 F3 1.671(2) . ?
Si1 F5 1.687(3) . ?
Si1 F4 1.692(2) . ?
Si1 F6 1.704(2) . ?
Si1 F1 1.711(2) . ?
C1S O1S 1.338(13) . ?
C1S O2S 1.390(14) . ?
C1S H1S1 0.9800 . ?
C1S H1S2 0.9800 . ?
C1S H1S3 0.9800 . ?
O1S H1S 0.8400 . ?
O2S H2S 0.8400 . ?
O3S C3S 1.435(6) . ?
O3S H3S 0.8400 . ?
C3S H3S1 0.9800 . ?
C3S H3S2 0.9800 . ?
C3S H3S3 0.9800 . ?
C4S O4S 1.406(13) . ?
C4S H4S1 0.9801 . ?
C4S H4S2 0.9800 . ?
C4S H4S3 0.9797 . ?
O4S H4S 0.8401 . ?
C5S O5S 1.288(13) . ?
C5S H5S1 0.9796 . ?
C5S H5S2 0.9801 . ?
C5S H5S3 0.9802 . ?
O5S H5S 0.8399 . ?
O6S C6S 1.336(17) . ?
O6S H6S 0.8400 . ?
C6S H6S1 0.9802 . ?
C6S H6S2 0.9801 . ?
C6S H6S3 0.9799 . ?
C11S C12S 1.3900 . ?
C11S C16S 1.3900 . ?
C11S H11B 0.9500 . ?
C12S C13S 1.3900 . ?
C12S H12B 0.9500 . ?
C13S C14S 1.3900 . ?
C13S H13A 0.9500 . ?
C14S C15S 1.3900 . ?
C14S H14B 0.9500 . ?
C15S C16S 1.3900 . ?
C15S H15B 0.9500 . ?
C16S C17S 1.50(2) . ?
C17S H17B 0.9800 . ?
C17S H17C 0.9800 . ?
C17S H17D 0.9800 . ?

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
N8 Co1 N14 99.42(12) . . ?
N8 Co1 N2 92.00(12) . . ?
N14 Co1 N2 97.71(12) . . ?
N8 Co1 N13 102.85(12) . . ?
N14 Co1 N13 75.74(12) . . ?
N2 Co1 N13 164.50(12) . . ?
N8 Co1 N1 161.86(13) . . ?
N14 Co1 N1 95.80(13) . . ?
N2 Co1 N1 76.15(12) . . ?
N13 Co1 N1 90.39(13) . . ?
N8 Co1 N7 77.14(12) . . ?
N14 Co1 N7 166.92(13) . . ?
N2 Co1 N7 95.04(12) . . ?
N13 Co1 N7 92.59(13) . . ?
N1 Co1 N7 90.09(13) . . ?
N5 Co2 N17 102.84(12) . . ?
N5 Co2 N11 88.83(12) . . ?
N17 Co2 N11 95.89(12) . . ?
N5 Co2 N18 104.59(12) . . ?
N17 Co2 N18 75.95(12) . . ?
N11 Co2 N18 165.47(12) . . ?
N5 Co2 N6 76.77(13) . . ?
N17 Co2 N6 169.13(12) . . ?
N11 Co2 N6 94.96(12) . . ?
N18 Co2 N6 93.55(12) . . ?
N5 Co2 N12 159.85(13) . . ?
N17 Co2 N12 92.22(13) . . ?
N11 Co2 N12 76.22(12) . . ?
N18 Co2 N12 91.90(12) . . ?
N6 Co2 N12 90.94(13) . . ?
C5 N1 C1 117.0(3) . . ?
C5 N1 Co1 114.5(2) . . ?
C1 N1 Co1 127.9(3) . . ?
C6 N2 N3 105.4(3) . . ?
C6 N2 Co1 113.8(2) . . ?
N3 N2 Co1 137.5(2) . . ?
N2 N3 C8 111.9(3) . . ?
N2 N3 H3A 124.0 . . ?
C8 N3 H3A 124.0 . . ?
N5 N4 C21 111.4(3) . . ?
N5 N4 H4B 124.3 . . ?
C21 N4 H4B 124.3 . . ?
C23 N5 N4 105.7(3) . . ?
C23 N5 Co2 116.3(3) . . ?
N4 N5 Co2 137.8(2) . . ?
C28 N6 C24 117.5(4) . . ?
C28 N6 Co2 127.0(3) . . ?
C24 N6 Co2 115.2(3) . . ?
C35 N7 C31 117.6(4) . . ?
C35 N7 Co1 114.4(3) . . ?
C31 N7 Co1 127.9(3) . . ?
N9 N8 C36 105.0(3) . . ?
N9 N8 Co1 139.9(2) . . ?
C36 N8 Co1 114.8(2) . . ?
N8 N9 C38 112.4(3) . . ?
N8 N9 H9A 123.8 . . ?
C38 N9 H9A 123.8 . . ?
N11 N10 C51 111.7(3) . . ?
N11 N10 H10B 124.1 . . ?
C51 N10 H10B 124.1 . . ?
C53 N11 N10 105.4(3) . . ?
C53 N11 Co2 114.3(2) . . ?
N10 N11 Co2 136.0(2) . . ?
C58 N12 C54 117.8(4) . . ?
C58 N12 Co2 127.6(3) . . ?
C54 N12 Co2 114.6(3) . . ?
C61 N13 C65 118.5(3) . . ?
C61 N13 Co1 125.7(3) . . ?
C65 N13 Co1 115.5(2) . . ?
N15 N14 C66 105.5(3) . . ?
N15 N14 Co1 135.0(2) . . ?
C66 N14 Co1 114.6(2) . . ?
N14 N15 C68 112.7(3) . . ?
N14 N15 H15A 123.6 . . ?
C68 N15 H15A 123.6 . . ?
N17 N16 C75 112.6(3) . . ?
N17 N16 H16B 123.7 . . ?
C75 N16 H16B 123.7 . . ?
N16 N17 C77 105.7(3) . . ?
N16 N17 Co2 130.6(2) . . ?
C77 N17 Co2 112.5(2) . . ?
C82 N18 C78 119.1(3) . . ?
C82 N18 Co2 126.0(3) . . ?
C78 N18 Co2 114.5(2) . . ?
N1 C1 C2 122.7(4) . . ?
N1 C1 H1A 118.7 . . ?
C2 C1 H1A 118.7 . . ?
C3 C2 C1 120.5(4) . . ?
C3 C2 H2A 119.8 . . ?
C1 C2 H2A 119.8 . . ?
C2 C3 C4 117.7(4) . . ?
C2 C3 C29 122.0(4) . . ?
C4 C3 C29 120.3(4) . . ?
C5 C4 C3 118.9(4) . . ?
C5 C4 H4A 120.5 . . ?
C3 C4 H4A 120.5 . . ?
N1 C5 C4 123.2(4) . . ?
N1 C5 C6 114.9(3) . . ?
C4 C5 C6 121.9(4) . . ?
N2 C6 C7 110.8(3) . . ?
N2 C6 C5 117.7(3) . . ?
C7 C6 C5 131.5(3) . . ?
C8 C7 C6 105.1(3) . . ?
C8 C7 H7A 127.5 . . ?
C6 C7 H7A 127.5 . . ?
N3 C8 C7 106.8(3) . . ?
N3 C8 C9 122.7(3) . . ?
C7 C8 C9 130.4(3) . . ?
C10 C9 C14 119.4(4) . . ?
C10 C9 C8 119.1(3) . . ?
C14 C9 C8 121.4(3) . . ?
C11 C10 C9 120.0(4) . . ?
C11 C10 H10A 120.0 . . ?
C9 C10 H10A 120.0 . . ?
C12 C11 C10 120.4(4) . . ?
C12 C11 H11A 119.8 . . ?
C10 C11 H11A 119.8 . . ?
C11 C12 C13 120.2(4) . . ?
C11 C12 H12A 119.9 . . ?
C13 C12 H12A 119.9 . . ?
C12 C13 C14 119.1(4) . . ?
C12 C13 C15 121.7(3) . . ?
C14 C13 C15 119.1(3) . . ?
C13 C14 C9 120.7(3) . . ?
C13 C14 H14A 119.6 . . ?
C9 C14 H14A 119.6 . . ?
C20 C15 C16 118.4(4) . . ?
C20 C15 C13 120.1(3) . . ?
C16 C15 C13 121.3(4) . . ?
C17 C16 C15 120.6(4) . . ?
C17 C16 H16A 119.7 . . ?
C15 C16 H16A 119.7 . . ?
C18 C17 C16 121.0(4) . . ?
C18 C17 H17A 119.5 . . ?
C16 C17 H17A 119.5 . . ?
C17 C18 C19 119.3(4) . . ?
C17 C18 H18A 120.4 . . ?
C19 C18 H18A 120.4 . . ?
C20 C19 C18 119.2(4) . . ?
C20 C19 C21 121.1(3) . . ?
C18 C19 C21 119.7(3) . . ?
C15 C20 C19 121.5(3) . . ?
C15 C20 H20A 119.2 . . ?
C19 C20 H20A 119.2 . . ?
N4 C21 C22 107.0(3) . . ?
N4 C21 C19 121.5(3) . . ?
C22 C21 C19 131.5(3) . . ?
C21 C22 C23 105.2(3) . . ?
C21 C22 H22A 127.4 . . ?
C23 C22 H22A 127.4 . . ?
N5 C23 C22 110.7(3) . . ?
N5 C23 C24 117.0(3) . . ?
C22 C23 C24 132.2(4) . . ?
N6 C24 C25 122.8(4) . . ?
N6 C24 C23 114.1(3) . . ?
C25 C24 C23 123.0(4) . . ?
C24 C25 C26 119.1(4) . . ?
C24 C25 H25A 120.5 . . ?
C26 C25 H25A 120.5 . . ?
C27 C26 C25 118.1(4) . . ?
C27 C26 C30 121.9(5) . . ?
C25 C26 C30 119.9(5) . . ?
C26 C27 C28 119.8(4) . . ?
C26 C27 H27A 120.1 . . ?
C28 C27 H27A 120.1 . . ?
N6 C28 C27 122.5(4) . . ?
N6 C28 H28A 118.8 . . ?
C27 C28 H28A 118.8 . . ?
C3 C29 H29A 109.5 . . ?
C3 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C3 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C26 C30 H30A 109.5 . . ?
C26 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C26 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N7 C31 C32 122.0(4) . . ?
N7 C31 H31A 119.0 . . ?
C32 C31 H31A 119.0 . . ?
C33 C32 C31 120.5(4) . . ?
C33 C32 H32A 119.7 . . ?
C31 C32 H32A 119.7 . . ?
C32 C33 C34 117.4(4) . . ?
C32 C33 C59 122.8(4) . . ?
C34 C33 C59 119.8(4) . . ?
C35 C34 C33 119.2(4) . . ?
C35 C34 H34A 120.4 . . ?
C33 C34 H34A 120.4 . . ?
N7 C35 C34 123.1(4) . . ?
N7 C35 C36 115.4(3) . . ?
C34 C35 C36 121.4(4) . . ?
N8 C36 C37 110.7(3) . . ?
N8 C36 C35 117.7(3) . . ?
C37 C36 C35 131.6(3) . . ?
C36 C37 C38 105.8(3) . . ?
C36 C37 H37A 127.1 . . ?
C38 C37 H37A 127.1 . . ?
N9 C38 C37 106.1(3) . . ?
N9 C38 C39 123.9(3) . . ?
C37 C38 C39 130.0(3) . . ?
C44 C39 C40 119.2(4) . . ?
C44 C39 C38 121.9(3) . . ?
C40 C39 C38 119.0(4) . . ?
C41 C40 C39 119.7(4) . . ?
C41 C40 H40A 120.1 . . ?
C39 C40 H40A 120.1 . . ?
C42 C41 C40 120.5(4) . . ?
C42 C41 H41A 119.7 . . ?
C40 C41 H41A 119.7 . . ?
C41 C42 C43 120.8(4) . . ?
C41 C42 H42A 119.6 . . ?
C43 C42 H42A 119.6 . . ?
C44 C43 C42 118.7(4) . . ?
C44 C43 C45 121.1(3) . . ?
C42 C43 C45 120.1(4) . . ?
C43 C44 C39 121.1(4) . . ?
C43 C44 H44A 119.5 . . ?
C39 C44 H44A 119.5 . . ?
C50 C45 C46 118.8(4) . . ?
C50 C45 C43 119.5(3) . . ?
C46 C45 C43 121.7(3) . . ?
C47 C46 C45 120.7(4) . . ?
C47 C46 H46A 119.6 . . ?
C45 C46 H46A 119.6 . . ?
C48 C47 C46 120.4(4) . . ?
C48 C47 H47A 119.8 . . ?
C46 C47 H47A 119.8 . . ?
C47 C48 C49 119.8(4) . . ?
C47 C48 H48A 120.1 . . ?
C49 C48 H48A 120.1 . . ?
C48 C49 C50 119.9(3) . . ?
C48 C49 C51 119.3(4) . . ?
C50 C49 C51 120.8(3) . . ?
C45 C50 C49 120.3(3) . . ?
C45 C50 H50A 119.8 . . ?
C49 C50 H50A 119.8 . . ?
N10 C51 C52 106.8(3) . . ?
N10 C51 C49 122.0(4) . . ?
C52 C51 C49 131.2(4) . . ?
C51 C52 C53 105.0(3) . . ?
C51 C52 H52A 127.5 . . ?
C53 C52 H52A 127.5 . . ?
N11 C53 C52 111.1(3) . . ?
N11 C53 C54 116.9(3) . . ?
C52 C53 C54 132.0(4) . . ?
N12 C54 C55 123.0(4) . . ?
N12 C54 C53 114.6(3) . . ?
C55 C54 C53 122.4(4) . . ?
C54 C55 C56 119.3(4) . . ?
C54 C55 H55A 120.3 . . ?
C56 C55 H55A 120.3 . . ?
C57 C56 C55 117.2(4) . . ?
C57 C56 C60 122.1(4) . . ?
C55 C56 C60 120.6(5) . . ?
C56 C57 C58 120.6(4) . . ?
C56 C57 H57A 119.7 . . ?
C58 C57 H57A 119.7 . . ?
N12 C58 C57 122.1(4) . . ?
N12 C58 H58A 118.9 . . ?
C57 C58 H58A 118.9 . . ?
C33 C59 H59A 109.5 . . ?
C33 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C33 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C56 C60 H60A 109.5 . . ?
C56 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C56 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
N13 C61 C62 122.4(4) . . ?
N13 C61 H61A 118.8 . . ?
C62 C61 H61A 118.8 . . ?
C63 C62 C61 118.1(4) . . ?
C63 C62 H62A 120.9 . . ?
C61 C62 H62A 120.9 . . ?
C62 C63 C64 120.3(4) . . ?
C62 C63 H63A 119.9 . . ?
C64 C63 H63A 119.9 . . ?
C65 C64 C63 118.3(4) . . ?
C65 C64 H64A 120.9 . . ?
C63 C64 H64A 120.9 . . ?
N13 C65 C64 122.3(3) . . ?
N13 C65 C66 114.1(3) . . ?
C64 C65 C66 123.6(3) . . ?
N14 C66 C67 110.4(3) . . ?
N14 C66 C65 116.8(3) . . ?
C67 C66 C65 132.8(3) . . ?
C68 C67 C66 104.9(3) . . ?
C68 C67 H67A 127.6 . . ?
C66 C67 H67A 127.6 . . ?
N15 C68 C67 106.5(3) . . ?
N15 C68 C69 121.2(3) . . ?
C67 C68 C69 132.3(3) . . ?
C74 C69 C70 118.6(3) . . ?
C74 C69 C68 120.2(3) . . ?
C70 C69 C68 121.1(3) . . ?
C71 C70 C69 119.6(4) . . ?
C71 C70 H70A 120.2 . . ?
C69 C70 H70A 120.2 . . ?
C72 C71 C70 121.6(4) . . ?
C72 C71 H71A 119.2 . . ?
C70 C71 H71A 119.2 . . ?
C71 C72 C73 119.2(4) . . ?
C71 C72 H72A 120.4 . . ?
C73 C72 H72A 120.4 . . ?
C74 C73 C72 119.5(4) . . ?
C74 C73 C75 118.8(3) . . ?
C72 C73 C75 121.5(4) . . ?
C73 C74 C69 121.4(3) . . ?
C73 C74 H74A 119.3 . . ?
C69 C74 H74A 119.3 . . ?
N16 C75 C76 106.4(3) . . ?
N16 C75 C73 119.9(3) . . ?
C76 C75 C73 133.6(4) . . ?
C75 C76 C77 105.2(3) . . ?
C75 C76 H76A 127.4 . . ?
C77 C76 H76A 127.4 . . ?
N17 C77 C76 110.1(3) . . ?
N17 C77 C78 115.5(3) . . ?
C76 C77 C78 134.2(3) . . ?
N18 C78 C79 121.9(3) . . ?
N18 C78 C77 114.3(3) . . ?
C79 C78 C77 123.8(4) . . ?
C78 C79 C80 118.2(4) . . ?
C78 C79 H79A 120.9 . . ?
C80 C79 H79A 120.9 . . ?
C81 C80 C79 120.3(4) . . ?
C81 C80 H80A 119.8 . . ?
C79 C80 H80A 119.8 . . ?
C80 C81 C82 118.1(4) . . ?
C80 C81 H81A 121.0 . . ?
C82 C81 H81A 121.0 . . ?
N18 C82 C81 122.4(4) . . ?
N18 C82 H82A 118.8 . . ?
C81 C82 H82A 118.8 . . ?
F10 P1 F7 90.8(3) . . ?
F10 P1 F8 90.4(3) . . ?
F7 P1 F8 178.3(3) . . ?
F10 P1 F12 178.1(4) . . ?
F7 P1 F12 88.8(2) . . ?
F8 P1 F12 89.8(3) . . ?
F10 P1 F11 88.6(3) . . ?
F7 P1 F11 89.0(3) . . ?
F8 P1 F11 89.9(2) . . ?
F12 P1 F11 89.5(3) . . ?
F10 P1 F9 93.2(4) . . ?
F7 P1 F9 90.0(3) . . ?
F8 P1 F9 91.1(3) . . ?
F12 P1 F9 88.7(3) . . ?
F11 P1 F9 177.9(3) . . ?
F14 P2 F15 92.6(5) . . ?
F14 P2 F16 93.1(4) . . ?
F15 P2 F16 90.2(3) . . ?
F14 P2 F17 177.6(5) . . ?
F15 P2 F17 89.4(5) . . ?
F16 P2 F17 88.3(4) . . ?
F14 P2 F18 89.8(5) . . ?
F15 P2 F18 91.5(3) . . ?
F16 P2 F18 176.6(5) . . ?
F17 P2 F18 88.8(5) . . ?
F14 P2 F13 89.2(3) . . ?
F15 P2 F13 178.1(5) . . ?
F16 P2 F13 90.2(3) . . ?
F17 P2 F13 88.8(4) . . ?
F18 P2 F13 88.1(3) . . ?
F2 Si1 F3 92.87(12) . . ?
F2 Si1 F5 88.85(13) . . ?
F3 Si1 F5 177.90(14) . . ?
F2 Si1 F4 92.35(12) . . ?
F3 Si1 F4 90.37(12) . . ?
F5 Si1 F4 88.35(12) . . ?
F2 Si1 F6 89.87(12) . . ?
F3 Si1 F6 91.70(12) . . ?
F5 Si1 F6 89.51(13) . . ?
F4 Si1 F6 176.89(13) . . ?
F2 Si1 F1 177.22(14) . . ?
F3 Si1 F1 88.89(12) . . ?
F5 Si1 F1 89.43(12) . . ?
F4 Si1 F1 89.79(12) . . ?
F6 Si1 F1 87.93(12) . . ?
O1S C1S H1S1 109.5 . . ?
O1S C1S H1S2 109.5 . . ?
H1S1 C1S H1S2 109.5 . . ?
O1S C1S H1S3 109.5 . . ?
H1S1 C1S H1S3 109.5 . . ?
H1S2 C1S H1S3 109.5 . . ?
C1S O1S H1S 109.5 . . ?
C1S O2S H2S 109.5 . . ?
C3S O3S H3S 109.5 . . ?
O3S C3S H3S1 109.5 . . ?
O3S C3S H3S2 109.5 . . ?
H3S1 C3S H3S2 109.5 . . ?
O3S C3S H3S3 109.5 . . ?
H3S1 C3S H3S3 109.5 . . ?
H3S2 C3S H3S3 109.5 . . ?
O4S C4S H4S1 109.5 . . ?
O4S C4S H4S2 109.6 . . ?
H4S1 C4S H4S2 109.5 . . ?
O4S C4S H4S3 109.3 . . ?
H4S1 C4S H4S3 109.5 . . ?
H4S2 C4S H4S3 109.5 . . ?
C4S O4S H4S 109.6 . . ?
O5S C5S H5S1 109.6 . . ?
O5S C5S H5S2 109.3 . . ?
H5S1 C5S H5S2 109.5 . . ?
O5S C5S H5S3 109.6 . . ?
H5S1 C5S H5S3 109.5 . . ?
H5S2 C5S H5S3 109.5 . . ?
C5S O5S H5S 109.6 . . ?
C6S O6S H6S 109.9 . . ?
O6S C6S H6S1 109.4 . . ?
O6S C6S H6S2 110.6 . . ?
H6S1 C6S H6S2 109.5 . . ?
O6S C6S H6S3 108.5 . . ?
H6S1 C6S H6S3 109.5 . . ?
H6S2 C6S H6S3 109.5 . . ?
C12S C11S C16S 120.0 . . ?
C12S C11S H11B 120.0 . . ?
C16S C11S H11B 120.0 . . ?
C11S C12S C13S 120.0 . . ?
C11S C12S H12B 120.0 . . ?
C13S C12S H12B 120.0 . . ?
C14S C13S C12S 120.0 . . ?
C14S C13S H13A 120.0 . . ?
C12S C13S H13A 120.0 . . ?
C13S C14S C15S 120.0 . . ?
C13S C14S H14B 120.0 . . ?
C15S C14S H14B 120.0 . . ?
C16S C15S C14S 120.0 . . ?
C16S C15S H15B 120.0 . . ?
C14S C15S H15B 120.0 . . ?
C15S C16S C11S 120.0 . . ?
C15S C16S C17S 119.2(6) . . ?
C11S C16S C17S 120.8(6) . . ?
C16S C17S H17B 109.5 . . ?
C16S C17S H17C 109.5 . . ?
H17B C17S H17C 109.5 . . ?
C16S C17S H17D 109.5 . . ?
H17B C17S H17D 109.5 . . ?
H17C C17S H17D 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 N2 N3 C8 -0.1(4) . . . . ?
Co1 N2 N3 C8 -157.0(3) . . . . ?
C21 N4 N5 C23 -0.8(4) . . . . ?
C21 N4 N5 Co2 -174.6(3) . . . . ?
C36 N8 N9 C38 -0.3(4) . . . . ?
Co1 N8 N9 C38 -173.5(3) . . . . ?
C51 N10 N11 C53 -0.5(4) . . . . ?
C51 N10 N11 Co2 -154.8(3) . . . . ?
C66 N14 N15 C68 0.3(4) . . . . ?
Co1 N14 N15 C68 -152.3(3) . . . . ?
C75 N16 N17 C77 0.7(4) . . . . ?
C75 N16 N17 Co2 -139.0(3) . . . . ?
C5 N1 C1 C2 -1.1(6) . . . . ?
Co1 N1 C1 C2 169.6(3) . . . . ?
N1 C1 C2 C3 0.0(7) . . . . ?
C1 C2 C3 C4 1.3(7) . . . . ?
C1 C2 C3 C29 -179.3(4) . . . . ?
C2 C3 C4 C5 -1.4(6) . . . . ?
C29 C3 C4 C5 179.1(4) . . . . ?
C1 N1 C5 C4 0.9(6) . . . . ?
Co1 N1 C5 C4 -171.0(3) . . . . ?
C1 N1 C5 C6 179.7(3) . . . . ?
Co1 N1 C5 C6 7.8(4) . . . . ?
C3 C4 C5 N1 0.4(6) . . . . ?
C3 C4 C5 C6 -178.3(4) . . . . ?
N3 N2 C6 C7 0.0(4) . . . . ?
Co1 N2 C6 C7 163.1(2) . . . . ?
N3 N2 C6 C5 -179.9(3) . . . . ?
Co1 N2 C6 C5 -16.8(4) . . . . ?
N1 C5 C6 N2 6.0(5) . . . . ?
C4 C5 C6 N2 -175.2(4) . . . . ?
N1 C5 C6 C7 -173.9(4) . . . . ?
C4 C5 C6 C7 4.9(6) . . . . ?
N2 C6 C7 C8 0.1(4) . . . . ?
C5 C6 C7 C8 180.0(4) . . . . ?
N2 N3 C8 C7 0.1(4) . . . . ?
N2 N3 C8 C9 175.9(3) . . . . ?
C6 C7 C8 N3 -0.1(4) . . . . ?
C6 C7 C8 C9 -175.4(4) . . . . ?
N3 C8 C9 C10 -155.8(4) . . . . ?
C7 C8 C9 C10 18.9(6) . . . . ?
N3 C8 C9 C14 20.7(6) . . . . ?
C7 C8 C9 C14 -164.7(4) . . . . ?
C14 C9 C10 C11 -1.0(6) . . . . ?
C8 C9 C10 C11 175.6(4) . . . . ?
C9 C10 C11 C12 -0.6(7) . . . . ?
C10 C11 C12 C13 1.1(7) . . . . ?
C11 C12 C13 C14 0.0(6) . . . . ?
C11 C12 C13 C15 -179.9(4) . . . . ?
C12 C13 C14 C9 -1.6(6) . . . . ?
C15 C13 C14 C9 178.3(4) . . . . ?
C10 C9 C14 C13 2.1(6) . . . . ?
C8 C9 C14 C13 -174.4(4) . . . . ?
C12 C13 C15 C20 -136.7(4) . . . . ?
C14 C13 C15 C20 43.3(5) . . . . ?
C12 C13 C15 C16 46.8(6) . . . . ?
C14 C13 C15 C16 -133.2(4) . . . . ?
C20 C15 C16 C17 -1.9(6) . . . . ?
C13 C15 C16 C17 174.7(4) . . . . ?
C15 C16 C17 C18 1.3(6) . . . . ?
C16 C17 C18 C19 0.2(6) . . . . ?
C17 C18 C19 C20 -1.0(6) . . . . ?
C17 C18 C19 C21 178.9(4) . . . . ?
C16 C15 C20 C19 1.0(5) . . . . ?
C13 C15 C20 C19 -175.6(3) . . . . ?
C18 C19 C20 C15 0.4(6) . . . . ?
C21 C19 C20 C15 -179.5(3) . . . . ?
N5 N4 C21 C22 0.6(4) . . . . ?
N5 N4 C21 C19 179.3(3) . . . . ?
C20 C19 C21 N4 -13.7(5) . . . . ?
C18 C19 C21 N4 166.4(4) . . . . ?
C20 C19 C21 C22 164.6(4) . . . . ?
C18 C19 C21 C22 -15.3(6) . . . . ?
N4 C21 C22 C23 -0.1(4) . . . . ?
C19 C21 C22 C23 -178.6(4) . . . . ?
N4 N5 C23 C22 0.7(4) . . . . ?
Co2 N5 C23 C22 176.1(2) . . . . ?
N4 N5 C23 C24 178.5(3) . . . . ?
Co2 N5 C23 C24 -6.1(4) . . . . ?
C21 C22 C23 N5 -0.4(4) . . . . ?
C21 C22 C23 C24 -177.7(4) . . . . ?
C28 N6 C24 C25 -4.1(6) . . . . ?
Co2 N6 C24 C25 170.2(3) . . . . ?
C28 N6 C24 C23 178.0(3) . . . . ?
Co2 N6 C24 C23 -7.7(4) . . . . ?
N5 C23 C24 N6 9.2(5) . . . . ?
C22 C23 C24 N6 -173.6(4) . . . . ?
N5 C23 C24 C25 -168.7(4) . . . . ?
C22 C23 C24 C25 8.6(7) . . . . ?
N6 C24 C25 C26 1.3(6) . . . . ?
C23 C24 C25 C26 179.0(4) . . . . ?
C24 C25 C26 C27 2.3(7) . . . . ?
C24 C25 C26 C30 -175.6(5) . . . . ?
C25 C26 C27 C28 -3.2(7) . . . . ?
C30 C26 C27 C28 174.7(5) . . . . ?
C24 N6 C28 C27 3.2(6) . . . . ?
Co2 N6 C28 C27 -170.3(3) . . . . ?
C26 C27 C28 N6 0.4(7) . . . . ?
C35 N7 C31 C32 2.7(7) . . . . ?
Co1 N7 C31 C32 -172.4(3) . . . . ?
N7 C31 C32 C33 0.4(7) . . . . ?
C31 C32 C33 C34 -2.5(7) . . . . ?
C31 C32 C33 C59 176.0(5) . . . . ?
C32 C33 C34 C35 1.5(6) . . . . ?
C59 C33 C34 C35 -177.1(4) . . . . ?
C31 N7 C35 C34 -3.8(6) . . . . ?
Co1 N7 C35 C34 172.0(3) . . . . ?
C31 N7 C35 C36 179.5(4) . . . . ?
Co1 N7 C35 C36 -4.7(4) . . . . ?
C33 C34 C35 N7 1.7(6) . . . . ?
C33 C34 C35 C36 178.2(4) . . . . ?
N9 N8 C36 C37 -0.7(4) . . . . ?
Co1 N8 C36 C37 174.4(2) . . . . ?
N9 N8 C36 C35 177.4(3) . . . . ?
Co1 N8 C36 C35 -7.4(4) . . . . ?
N7 C35 C36 N8 8.2(5) . . . . ?
C34 C35 C36 N8 -168.5(4) . . . . ?
N7 C35 C36 C37 -174.1(4) . . . . ?
C34 C35 C36 C37 9.2(6) . . . . ?
N8 C36 C37 C38 1.5(4) . . . . ?
C35 C36 C37 C38 -176.3(4) . . . . ?
N8 N9 C38 C37 1.3(4) . . . . ?
N8 N9 C38 C39 -177.0(3) . . . . ?
C36 C37 C38 N9 -1.6(4) . . . . ?
C36 C37 C38 C39 176.5(4) . . . . ?
N9 C38 C39 C44 -11.2(6) . . . . ?
C37 C38 C39 C44 171.0(4) . . . . ?
N9 C38 C39 C40 168.4(4) . . . . ?
C37 C38 C39 C40 -9.5(6) . . . . ?
C44 C39 C40 C41 -0.8(7) . . . . ?
C38 C39 C40 C41 179.6(4) . . . . ?
C39 C40 C41 C42 0.5(8) . . . . ?
C40 C41 C42 C43 0.6(8) . . . . ?
C41 C42 C43 C44 -1.4(7) . . . . ?
C41 C42 C43 C45 176.1(5) . . . . ?
C42 C43 C44 C39 1.0(6) . . . . ?
C45 C43 C44 C39 -176.4(4) . . . . ?
C40 C39 C44 C43 0.1(6) . . . . ?
C38 C39 C44 C43 179.6(4) . . . . ?
C44 C43 C45 C50 38.2(6) . . . . ?
C42 C43 C45 C50 -139.2(4) . . . . ?
C44 C43 C45 C46 -141.5(4) . . . . ?
C42 C43 C45 C46 41.1(6) . . . . ?
C50 C45 C46 C47 0.7(6) . . . . ?
C43 C45 C46 C47 -179.6(4) . . . . ?
C45 C46 C47 C48 -0.9(7) . . . . ?
C46 C47 C48 C49 0.8(7) . . . . ?
C47 C48 C49 C50 -0.6(6) . . . . ?
C47 C48 C49 C51 177.5(4) . . . . ?
C46 C45 C50 C49 -0.5(6) . . . . ?
C43 C45 C50 C49 179.8(4) . . . . ?
C48 C49 C50 C45 0.5(6) . . . . ?
C51 C49 C50 C45 -177.6(4) . . . . ?
N11 N10 C51 C52 0.8(4) . . . . ?
N11 N10 C51 C49 178.5(3) . . . . ?
C48 C49 C51 N10 -149.9(4) . . . . ?
C50 C49 C51 N10 28.1(6) . . . . ?
C48 C49 C51 C52 27.2(6) . . . . ?
C50 C49 C51 C52 -154.8(4) . . . . ?
N10 C51 C52 C53 -0.7(4) . . . . ?
C49 C51 C52 C53 -178.1(4) . . . . ?
N10 N11 C53 C52 0.1(4) . . . . ?
Co2 N11 C53 C52 160.7(3) . . . . ?
N10 N11 C53 C54 178.6(3) . . . . ?
Co2 N11 C53 C54 -20.7(4) . . . . ?
C51 C52 C53 N11 0.4(4) . . . . ?
C51 C52 C53 C54 -177.9(4) . . . . ?
C58 N12 C54 C55 -0.1(6) . . . . ?
Co2 N12 C54 C55 -178.6(3) . . . . ?
C58 N12 C54 C53 179.5(3) . . . . ?
Co2 N12 C54 C53 1.0(4) . . . . ?
N11 C53 C54 N12 13.1(5) . . . . ?
C52 C53 C54 N12 -168.7(4) . . . . ?
N11 C53 C54 C55 -167.2(4) . . . . ?
C52 C53 C54 C55 11.0(7) . . . . ?
N12 C54 C55 C56 -0.2(7) . . . . ?
C53 C54 C55 C56 -179.9(4) . . . . ?
C54 C55 C56 C57 0.5(7) . . . . ?
C54 C55 C56 C60 178.4(5) . . . . ?
C55 C56 C57 C58 -0.4(8) . . . . ?
C60 C56 C57 C58 -178.3(6) . . . . ?
C54 N12 C58 C57 0.3(6) . . . . ?
Co2 N12 C58 C57 178.6(4) . . . . ?
C56 C57 C58 N12 0.0(8) . . . . ?
C65 N13 C61 C62 -0.8(6) . . . . ?
Co1 N13 C61 C62 172.2(3) . . . . ?
N13 C61 C62 C63 -0.2(6) . . . . ?
C61 C62 C63 C64 1.2(6) . . . . ?
C62 C63 C64 C65 -1.2(6) . . . . ?
C61 N13 C65 C64 0.7(6) . . . . ?
Co1 N13 C65 C64 -173.0(3) . . . . ?
C61 N13 C65 C66 179.6(3) . . . . ?
Co1 N13 C65 C66 5.9(4) . . . . ?
C63 C64 C65 N13 0.2(6) . . . . ?
C63 C64 C65 C66 -178.6(4) . . . . ?
N15 N14 C66 C67 0.2(4) . . . . ?
Co1 N14 C66 C67 159.2(3) . . . . ?
N15 N14 C66 C65 -178.1(3) . . . . ?
Co1 N14 C66 C65 -19.1(4) . . . . ?
N13 C65 C66 N14 8.6(5) . . . . ?
C64 C65 C66 N14 -172.5(4) . . . . ?
N13 C65 C66 C67 -169.2(4) . . . . ?
C64 C65 C66 C67 9.7(7) . . . . ?
N14 C66 C67 C68 -0.6(4) . . . . ?
C65 C66 C67 C68 177.4(4) . . . . ?
N14 N15 C68 C67 -0.7(4) . . . . ?
N14 N15 C68 C69 177.2(3) . . . . ?
C66 C67 C68 N15 0.7(4) . . . . ?
C66 C67 C68 C69 -176.8(4) . . . . ?
N15 C68 C69 C74 11.0(6) . . . . ?
C67 C68 C69 C74 -171.7(4) . . . . ?
N15 C68 C69 C70 -167.2(4) . . . . ?
C67 C68 C69 C70 10.1(7) . . . . ?
C74 C69 C70 C71 -0.9(6) . . . . ?
C68 C69 C70 C71 177.3(4) . . . . ?
C69 C70 C71 C72 1.1(7) . . . . ?
C70 C71 C72 C73 0.1(7) . . . . ?
C71 C72 C73 C74 -1.6(7) . . . . ?
C71 C72 C73 C75 173.2(4) . . . . ?
C72 C73 C74 C69 1.8(6) . . . . ?
C75 C73 C74 C69 -173.1(4) . . . . ?
C70 C69 C74 C73 -0.6(6) . . . . ?
C68 C69 C74 C73 -178.8(4) . . . . ?
N17 N16 C75 C76 -0.7(5) . . . . ?
N17 N16 C75 C73 176.1(3) . . . . ?
C74 C73 C75 N16 30.1(6) . . . . ?
C72 C73 C75 N16 -144.7(4) . . . . ?
C74 C73 C75 C76 -154.2(4) . . . . ?
C72 C73 C75 C76 31.0(7) . . . . ?
N16 C75 C76 C77 0.3(4) . . . . ?
C73 C75 C76 C77 -175.8(4) . . . . ?
N16 N17 C77 C76 -0.5(4) . . . . ?
Co2 N17 C77 C76 147.5(3) . . . . ?
N16 N17 C77 C78 -176.3(3) . . . . ?
Co2 N17 C77 C78 -28.4(4) . . . . ?
C75 C76 C77 N17 0.1(4) . . . . ?
C75 C76 C77 C78 174.8(4) . . . . ?
C82 N18 C78 C79 1.8(5) . . . . ?
Co2 N18 C78 C79 -171.1(3) . . . . ?
C82 N18 C78 C77 -179.8(3) . . . . ?
Co2 N18 C78 C77 7.4(4) . . . . ?
N17 C77 C78 N18 14.1(5) . . . . ?
C76 C77 C78 N18 -160.5(4) . . . . ?
N17 C77 C78 C79 -167.5(4) . . . . ?
C76 C77 C78 C79 17.9(7) . . . . ?
N18 C78 C79 C80 0.2(6) . . . . ?
C77 C78 C79 C80 -178.1(4) . . . . ?
C78 C79 C80 C81 -1.6(6) . . . . ?
C79 C80 C81 C82 1.0(6) . . . . ?
C78 N18 C82 C81 -2.5(6) . . . . ?
Co2 N18 C82 C81 169.5(3) . . . . ?
C80 C81 C82 N18 1.1(6) . . . . ?
C16S C11S C12S C13S 0.0 . . . . ?
C11S C12S C13S C14S 0.0 . . . . ?
C12S C13S C14S C15S 0.0 . . . . ?
C13S C14S C15S C16S 0.0 . . . . ?
C14S C15S C16S C11S 0.0 . . . . ?
C14S C15S C16S C17S -179.9(4) . . . . ?
C12S C11S C16S C15S 0.0 . . . . ?
C12S C11S C16S C17S 179.9(4) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N3 H3A F3 0.88 1.99 2.835(4) 159.9 . yes
N4 H4B F6 0.88 1.93 2.750(4) 154.2 . yes
N9 H9A F4 0.88 1.91 2.720(4) 152.1 . yes
N10 H10B F2 0.88 2.15 2.955(4) 151.2 . yes
N15 H15A F1 0.88 1.83 2.665(4) 157.9 . yes
N16 H16B F5 0.88 1.79 2.622(4) 156.4 . yes
O1S^a H1S^a F12 0.84 2.90 3.524(18) 132.4 . yes
O2S^b H2S^b F12 0.84 1.82 2.513(18) 139.1 . yes
O3S^a H3S^a F14 0.84 2.74 3.300(11) 125.1 . yes
O4S^a H4S^a O5S^a 0.84 1.98 2.788(13) 160.6 . yes
O6S^a H6S^a O4S^a 0.84 1.86 2.672(14) 162.8 . yes

_refine_diff_density_max         1.194
_refine_diff_density_min         -0.883
_refine_diff_density_rms         0.078

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1963NC18_a
_database_code_depnum_ccdc_archive 'CCDC 2304059'
loop_
_audit_author_name
_audit_author_address
'Olivier Roubeau'
;Instituto de Nanociencia y Materiales de Aragon (INMA), CSIC and Universidad de Zaragoza
Spain
;
_audit_update_record             
;
2023-10-27 deposited with the CCDC.	2024-04-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'(C90 H72 Co2 N18), 4(Cl O4), 0.5(C4 H10 O), 9(C H4 O), 2(H2 O)'
_chemical_formula_sum            'C101 H117 Cl4 Co2 N18 O27.5'
_chemical_formula_weight         2282.78

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'
Cl Cl 0.1484 0.1585 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   22.9697(11)
_cell_length_b                   18.0372(10)
_cell_length_c                   27.1574(12)
_cell_angle_alpha                90
_cell_angle_beta                 94.966(2)
_cell_angle_gamma                90
_cell_volume                     11209.3(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9068
_cell_measurement_theta_min      2.35
_cell_measurement_theta_max      23.96

_exptl_crystal_description       rod
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.352
_exptl_crystal_F_000             4733
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.145
_exptl_crystal_size_mid          0.045
_exptl_crystal_size_min          0.032
_exptl_absorpt_coefficient_mu    0.474
_shelx_estimated_absorpt_T_min   0.935
_shelx_estimated_absorpt_T_max   0.985
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.614
_exptl_absorpt_correction_T_max  0.745
_exptl_absorpt_process_details   'SADABS-2016/2 - Bruker AXS'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'multilayer monochromator ImuS'
_diffrn_measurement_device_type  'Bruker APEX II QUAZAR'
_diffrn_measurement_method       'φ and ω rotation with narrow frames'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            65458
_diffrn_reflns_av_unetI/netI     0.0722
_diffrn_reflns_av_R_equivalents  0.0748
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         1.587
_diffrn_reflns_theta_max         22.986
_diffrn_reflns_theta_full        22.985
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             15564
_reflns_number_gt                10593
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX 2'
_computing_cell_refinement       'SAINT (Bruker)'
_computing_data_reduction        'SAINT (Bruker)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 All non-hydrogens were refined anisotropically. Most lattice solvent
 content (methanol, water and ether) was refined with displacement
 parameters restraints due to disorder. Distance restraint were also
 used in the case of the ether molecule, which is disordered over two
 positions by symmetry (and thus half occupied). Three of the perchlorate
 ions also required displacement parameters restraints, and for one of 
 them (Cl4) 1,2 and 1,3 distance restraints. One of the methylpyridine moiety
 of one of the ligands is disordered over two positions with relative 
 occupancies refining to 0.552:448 (N12-C54>C60:N12B-C54B>C60B). These were
 also refined with displacement parameters restraints. Associated with
 the methylpyridine disorder, one lattice methanol molecules is also
 disordered over two positions in the same area (O7S-C10S and O8S-C11S).
 Hydrogens were placed geometrically and their carrier atom and refined
 with a riding model, where possible. Hydrogens on the pyrazole N could
 not be found and were placed and refined with AFIX 43. Hydrogens on the
 lattice methanol and water oxygens were refined with their displacement
 parameter 1.5 times that of their carrier oxygen and O-H and H-acceptor
 distance restraints (DFIX and DANG), on basis of analysis of potential
 hydrogen bonding interactions. Hydrogens on the partial (O7S-C10S and O8S-C11S)
 and heavily disordered methanol molecules (O9S-C12S, O10S-C13S, O11S-C14S)
 could not be refined satisfactorily and are omitted in the structural
 model, although included in the formula.
;

_vrf_THETM01_1963NC18_a          
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
            Calculated sin(theta_max)/wavelength =    0.5494       
RESPONSE: Crystals were relatively weakly diffracting, probably in part
due to large solvent areas showing disorder. The present data were cut 
at 0.91 angstrom resolution as then I/sigma(I) was below 2.6 and Rmerge
above 30%. This results in relatively poor values of theta_max and
theta_full.
;

_vrf_PLAT027_1963NC18_a          
;
PROBLEM: _diffrn_reflns_theta_full value (too) Low ......      22.99 Degree       
RESPONSE: Crystals were relatively weakly diffracting, probably in part
due to large solvent areas showing disorder. The present data were cut 
at 0.91 angstrom resolution as then I/sigma(I) was below 2.6 and Rmerge
above 30%. This results in relatively poor values of theta_max and
theta_full.
;

_vrf_PLAT430_1963NC18_a          
;
PROBLEM: Short Inter D...A Contact  O9S      ..O7S      .       2.48 Ang.       
RESPONSE: Hydrogens on the partial (O7S-C10S and O8S-C11S) and heavily 
disordered methanol molecules (O9S-C12S, O10S-C13S, O11S-C14S) could not 
be refined satisfactorily and are omitted in the structural model, resulting
in missing hydrogen in D  A contact, and singly bonded carbon and oxygens
alerts. 
;

_vrf_PLAT315_1963NC18_a          
;
PROBLEM: Singly Bonded Carbon Detected (H-atoms Missing).       
RESPONSE: Hydrogens on the partial (O7S-C10S and O8S-C11S) and heavily 
disordered methanol molecules (O9S-C12S, O10S-C13S, O11S-C14S) could not 
be refined satisfactorily and are omitted in the structural model, resulting
in missing hydrogen in D  A contact, and singly bonded carbon and oxygens
alerts. 
;

_vrf_PLAT309_1963NC18_a          
;
PROBLEM: Single Bonded Oxygen (C-O > 1.3 Ang)       
RESPONSE: Hydrogens on the partial (O7S-C10S and O8S-C11S) and heavily 
disordered methanol molecules (O9S-C12S, O10S-C13S, O11S-C14S) could not 
be refined satisfactorily and are omitted in the structural model, resulting
in missing hydrogen in D  A contact, and singly bonded carbon and oxygens
alerts. 
;

_vrf_PLAT417_1963NC18_a          
;
PROBLEM: Short Inter D-H..H-D       
RESPONSE: Hydrogens on the lattice methanol and water oxygens were 
refined with O-H and H-acceptor distance restraints (DFIX and DANG), 
on basis of analysis of potential hydrogen bonding interactions.
In the case of H1S, the position corresponds to a O-H py interaction, 
as no close-by acceptor was found. 
Clearly this results in non-ideal hydrogen positions and most
likely is at the origin of short D-H  H-D distances. 
;

_vrf_PLAT041_1963NC18_a          
;
PROBLEM: Calc. and Reported SumFormula    Strings  Differ     Please Check       
RESPONSE: Hydrogens on the partial (O7S-C10S and O8S-C11S) and heavily 
disordered methanol molecules (O9S-C12S, O10S-C13S, O11S-C14S) could not 
be refined satisfactorily and are omitted in the structural model but
included in the formula. 
;

_vrf_PLAT043_1963NC18_a          
;
PROBLEM: Calculated and Reported Mol. Weight Differ by ..      32.24 Check       
RESPONSE: Hydrogens on the partial (O7S-C10S and O8S-C11S) and heavily 
disordered methanol molecules (O9S-C12S, O10S-C13S, O11S-C14S) could not 
be refined satisfactorily and are omitted in the structural model but
included in the formula. 
;

_vrf_FORMU01_1963NC18_a          
;
PROBLEM: There is a discrepancy between the atom counts in the
            _chemical_formula_sum and the formula from the _atom_site* data.       
RESPONSE: Hydrogens on the partial (O7S-C10S and O8S-C11S) and heavily 
disordered methanol molecules (O9S-C12S, O10S-C13S, O11S-C14S) could not 
be refined satisfactorily and are omitted in the structural model but
included in the formula. 
;

_vrf_CELLZ01_1963NC18_a          
;
PROBLEM: Difference between formula and atom_site contents detected.       
RESPONSE: Hydrogens on the partial (O7S-C10S and O8S-C11S) and heavily 
disordered methanol molecules (O9S-C12S, O10S-C13S, O11S-C14S) could not 
be refined satisfactorily and are omitted in the structural model but
included in the formula. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1342P)²+70.9973P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         15564
_refine_ls_number_parameters     1508
_refine_ls_number_restraints     429
_refine_ls_R_factor_all          0.1324
_refine_ls_R_factor_gt           0.0935
_refine_ls_wR_factor_ref         0.2801
_refine_ls_wR_factor_gt          0.2502
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.066
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.25888(4) 0.34930(5) 0.33659(3) 0.0241(3) Uani 1 1 d . . . . .
Co2 Co 0.75455(4) 0.33900(6) 0.33998(4) 0.0304(3) Uani 1 1 d . . . . .
N1 N 0.2144(2) 0.4194(3) 0.3863(2) 0.0281(14) Uani 1 1 d . . . . .
N2 N 0.3027(2) 0.4527(3) 0.3335(2) 0.0267(14) Uani 1 1 d . . . . .
N3 N 0.3446(2) 0.4852(4) 0.3080(2) 0.0308(15) Uani 1 1 d . . . . .
H3A H 0.365028 0.461737 0.286922 0.037 Uiso 1 1 calc R U . . .
N4 N 0.6583(2) 0.4416(3) 0.2766(2) 0.0291(14) Uani 1 1 d . . . . .
H4B H 0.638851 0.458213 0.300801 0.035 Uiso 1 1 calc R U . . .
N5 N 0.7015(2) 0.3897(4) 0.2824(2) 0.0312(15) Uani 1 1 d . . . . .
N6 N 0.7923(2) 0.3023(4) 0.2750(2) 0.0357(16) Uani 1 1 d . . . . .
N7 N 0.2071(2) 0.2574(3) 0.3559(2) 0.0252(14) Uani 1 1 d . . . . .
N8 N 0.3099(2) 0.2992(3) 0.3965(2) 0.0260(14) Uani 1 1 d D . . . .
N9 N 0.3618(2) 0.3092(4) 0.4235(2) 0.0290(14) Uani 1 1 d D . . . .
H9A H 0.388413 0.341442 0.416064 0.035 Uiso 1 1 calc R U . . .
N10 N 0.6770(2) 0.3858(4) 0.4285(2) 0.0312(15) Uani 1 1 d . . . . .
H10B H 0.655317 0.345722 0.429141 0.037 Uiso 1 1 calc R U . . .
N11 N 0.7184(2) 0.3957(4) 0.3974(2) 0.0309(15) Uani 1 1 d . . . . .
N13 N 0.2055(2) 0.3788(3) 0.2706(2) 0.0254(14) Uani 1 1 d . . . . .
N14 N 0.2974(2) 0.2918(3) 0.2816(2) 0.0241(13) Uani 1 1 d . . . . .
N15 N 0.3407(2) 0.2414(3) 0.2782(2) 0.0239(13) Uani 1 1 d . . . . .
H15A H 0.364607 0.226554 0.303264 0.029 Uiso 1 1 calc R U . . .
N16 N 0.6616(2) 0.2056(4) 0.3207(2) 0.0360(16) Uani 1 1 d . . . . .
H16B H 0.637118 0.226678 0.298225 0.043 Uiso 1 1 calc R U . . .
N17 N 0.7083(2) 0.2397(4) 0.3438(2) 0.0321(15) Uani 1 1 d . . . . .
N18 N 0.8102(2) 0.2751(4) 0.3916(2) 0.0329(15) Uani 1 1 d . . . . .
C1 C 0.1703(3) 0.4010(5) 0.4140(3) 0.0315(18) Uani 1 1 d . . . . .
H1A H 0.153151 0.353197 0.409852 0.038 Uiso 1 1 calc R U . . .
C2 C 0.1494(3) 0.4485(4) 0.4477(3) 0.0293(17) Uani 1 1 d . . . . .
H2A H 0.118290 0.433127 0.466182 0.035 Uiso 1 1 calc R U . . .
C3 C 0.1727(3) 0.5176(5) 0.4549(3) 0.0310(18) Uani 1 1 d . . . . .
C4 C 0.2181(3) 0.5377(4) 0.4264(2) 0.0260(16) Uani 1 1 d . . . . .
H4A H 0.236010 0.584978 0.430508 0.031 Uiso 1 1 calc R U . . .
C5 C 0.2366(3) 0.4887(4) 0.3924(3) 0.0252(16) Uani 1 1 d . . . . .
C6 C 0.2827(3) 0.5065(4) 0.3606(3) 0.0261(17) Uani 1 1 d . . . . .
C7 C 0.3106(3) 0.5735(4) 0.3529(3) 0.0295(17) Uani 1 1 d . . . . .
H7A H 0.303685 0.620149 0.367585 0.035 Uiso 1 1 calc R U . . .
C8 C 0.3506(3) 0.5570(4) 0.3191(3) 0.0269(17) Uani 1 1 d . . . . .
C9 C 0.3933(3) 0.6068(4) 0.2991(2) 0.0262(16) Uani 1 1 d . . . . .
C10 C 0.3871(3) 0.6829(4) 0.3055(3) 0.0298(17) Uani 1 1 d . . . . .
H10A H 0.355827 0.701689 0.322519 0.036 Uiso 1 1 calc R U . . .
C11 C 0.4264(3) 0.7306(4) 0.2870(3) 0.0291(17) Uani 1 1 d . . . . .
H11A H 0.422608 0.782373 0.292313 0.035 Uiso 1 1 calc R U . . .
C12 C 0.4714(3) 0.7050(4) 0.2609(3) 0.0270(17) Uani 1 1 d . . . . .
H12A H 0.497450 0.739057 0.247751 0.032 Uiso 1 1 calc R U . . .
C13 C 0.4783(3) 0.6293(4) 0.2540(2) 0.0238(16) Uani 1 1 d . . . . .
C14 C 0.4393(3) 0.5803(4) 0.2738(2) 0.0242(16) Uani 1 1 d . . . . .
H14A H 0.444170 0.528372 0.269915 0.029 Uiso 1 1 calc R U . . .
C15 C 0.5255(3) 0.6031(4) 0.2247(2) 0.0247(16) Uani 1 1 d . . . . .
C16 C 0.5365(3) 0.6408(4) 0.1818(3) 0.0281(17) Uani 1 1 d . . . . .
H16A H 0.512694 0.681950 0.171347 0.034 Uiso 1 1 calc R U . . .
C17 C 0.5816(3) 0.6195(4) 0.1538(3) 0.0317(18) Uani 1 1 d . . . . .
H17A H 0.587610 0.644450 0.123814 0.038 Uiso 1 1 calc R U . . .
C18 C 0.6175(3) 0.5620(5) 0.1701(3) 0.0359(19) Uani 1 1 d . . . . .
H18A H 0.649124 0.548245 0.151628 0.043 Uiso 1 1 calc R U . . .
C19 C 0.6083(3) 0.5235(4) 0.2130(3) 0.0310(18) Uani 1 1 d . . . . .
C20 C 0.5610(3) 0.5433(4) 0.2394(3) 0.0272(17) Uani 1 1 d . . . . .
H20A H 0.553076 0.515571 0.267814 0.033 Uiso 1 1 calc R U . . .
C21 C 0.6491(3) 0.4643(5) 0.2293(3) 0.0360(19) Uani 1 1 d . . . . .
C22 C 0.6875(3) 0.4259(5) 0.2031(3) 0.047(2) Uani 1 1 d . . . . .
H22A H 0.691779 0.429303 0.168727 0.057 Uiso 1 1 calc R U . . .
C23 C 0.7189(3) 0.3810(5) 0.2371(3) 0.039(2) Uani 1 1 d . . . . .
C24 C 0.7681(3) 0.3301(5) 0.2326(3) 0.040(2) Uani 1 1 d . . . . .
C25 C 0.7890(4) 0.3156(6) 0.1872(4) 0.060(3) Uani 1 1 d . . . . .
H25A H 0.770798 0.336816 0.157728 0.072 Uiso 1 1 calc R U . . .
C26 C 0.8372(4) 0.2694(6) 0.1857(4) 0.068(3) Uani 1 1 d . . . . .
C27 C 0.8596(4) 0.2375(5) 0.2296(4) 0.052(2) Uani 1 1 d . . . . .
H27A H 0.890333 0.202309 0.229526 0.063 Uiso 1 1 calc R U . . .
C28 C 0.8379(3) 0.2561(5) 0.2724(3) 0.043(2) Uani 1 1 d . . . . .
H28A H 0.855689 0.235557 0.302218 0.051 Uiso 1 1 calc R U . . .
C29 C 0.1497(4) 0.5720(6) 0.4905(3) 0.055(3) Uani 1 1 d . . . . .
H29A H 0.172324 0.618094 0.490237 0.082 Uiso 1 1 calc R U . . .
H29B H 0.108532 0.582524 0.480561 0.082 Uiso 1 1 calc R U . . .
H29C H 0.153406 0.550881 0.523861 0.082 Uiso 1 1 calc R U . . .
C30 C 0.8624(6) 0.2553(8) 0.1376(4) 0.098(4) Uani 1 1 d . U . . .
H30A H 0.840110 0.283205 0.111321 0.147 Uiso 1 1 calc R U . . .
H30B H 0.903271 0.271360 0.139989 0.147 Uiso 1 1 calc R U . . .
H30C H 0.860166 0.202256 0.130002 0.147 Uiso 1 1 calc R U . . .
C31 C 0.1568(3) 0.2345(4) 0.3326(3) 0.0304(18) Uani 1 1 d . . . . .
H31A H 0.143273 0.257963 0.302438 0.037 Uiso 1 1 calc R U . . .
C32 C 0.1238(3) 0.1789(5) 0.3502(3) 0.0340(19) Uani 1 1 d . . . . .
H32A H 0.088346 0.164564 0.332115 0.041 Uiso 1 1 calc R U . . .
C33 C 0.1417(3) 0.1435(5) 0.3941(3) 0.037(2) Uani 1 1 d . . . . .
C34 C 0.1940(3) 0.1669(4) 0.4183(3) 0.0324(18) Uani 1 1 d . . . . .
H34A H 0.207708 0.144608 0.448862 0.039 Uiso 1 1 calc R U . . .
C35 C 0.2262(3) 0.2220(4) 0.3988(3) 0.0282(17) Uani 1 1 d . . . . .
C36 C 0.2830(3) 0.2473(4) 0.4207(3) 0.0268(17) Uani 1 1 d D . . . .
C37 C 0.3172(3) 0.2240(4) 0.4627(3) 0.0295(17) Uani 1 1 d D . . . .
H37A H 0.307407 0.187910 0.486079 0.035 Uiso 1 1 calc R U . . .
C38 C 0.3676(3) 0.2641(4) 0.4631(3) 0.0285(17) Uani 1 1 d D . . . .
C39 C 0.4200(3) 0.2653(5) 0.4988(2) 0.0299(18) Uani 1 1 d . . . . .
C40 C 0.4307(3) 0.2069(5) 0.5307(3) 0.047(2) Uani 1 1 d . . . . .
H40A H 0.404877 0.165673 0.529257 0.057 Uiso 1 1 calc R U . . .
C41 C 0.4787(4) 0.2080(6) 0.5648(4) 0.068(3) Uani 1 1 d . . . . .
H41A H 0.485858 0.167586 0.586924 0.082 Uiso 1 1 calc R U . . .
C42 C 0.5171(3) 0.2683(6) 0.5669(3) 0.055(3) Uani 1 1 d . . . . .
H42A H 0.549811 0.269267 0.590772 0.066 Uiso 1 1 calc R U . . .
C43 C 0.5075(3) 0.3257(5) 0.5347(3) 0.0333(19) Uani 1 1 d . . . . .
C44 C 0.4593(3) 0.3244(5) 0.5007(3) 0.0316(18) Uani 1 1 d . . . . .
H44A H 0.452682 0.364474 0.478187 0.038 Uiso 1 1 calc R U . . .
C45 C 0.5500(3) 0.3880(5) 0.5339(3) 0.0314(18) Uani 1 1 d . . . . .
C46 C 0.5525(3) 0.4437(5) 0.5689(3) 0.037(2) Uani 1 1 d . . . . .
H46A H 0.526584 0.442759 0.594336 0.044 Uiso 1 1 calc R U . . .
C47 C 0.5926(3) 0.5011(5) 0.5674(3) 0.039(2) Uani 1 1 d . . . . .
H47A H 0.593641 0.539682 0.591339 0.047 Uiso 1 1 calc R U . . .
C48 C 0.6312(3) 0.5017(5) 0.5305(3) 0.0348(19) Uani 1 1 d . . . . .
H48A H 0.658847 0.540744 0.529407 0.042 Uiso 1 1 calc R U . . .
C49 C 0.6295(3) 0.4460(5) 0.4957(3) 0.0323(18) Uani 1 1 d . . . . .
C50 C 0.5878(3) 0.3906(5) 0.4977(3) 0.037(2) Uani 1 1 d . . . . .
H50A H 0.585520 0.353129 0.473005 0.045 Uiso 1 1 calc R U . . .
C51 C 0.6724(3) 0.4437(5) 0.4586(3) 0.0343(19) Uani 1 1 d . . . . .
C52 C 0.7119(4) 0.4958(6) 0.4457(4) 0.066(3) Uani 1 1 d . . . . .
H52A H 0.718901 0.543540 0.459813 0.079 Uiso 1 1 calc R U . . .
C53 C 0.7394(4) 0.4632(6) 0.4072(3) 0.060(3) Uani 1 1 d D . . . .
C54 C 0.7762(6) 0.4996(8) 0.3715(5) 0.038(2) Uani 0.552(7) 1 d D U P A 1
C55 C 0.7920(6) 0.5710(8) 0.3694(6) 0.043(2) Uani 0.552(7) 1 d D U P A 1
H55A H 0.774205 0.606922 0.388849 0.052 Uiso 0.552(7) 1 calc R U P A 1
C56 C 0.8346(6) 0.5926(8) 0.3386(6) 0.051(3) Uani 0.552(7) 1 d D U P A 1
C57 C 0.8598(6) 0.5404(9) 0.3124(6) 0.046(2) Uani 0.552(7) 1 d D U P A 1
H57A H 0.888024 0.554170 0.290478 0.055 Uiso 0.552(7) 1 calc R U P A 1
C58 C 0.8450(9) 0.4667(9) 0.3172(8) 0.040(3) Uani 0.552(7) 1 d D U P A 1
H58A H 0.863639 0.430417 0.298620 0.048 Uiso 0.552(7) 1 calc R U P A 1
N12 N 0.8044(15) 0.4446(12) 0.3476(12) 0.036(2) Uani 0.552(7) 1 d D U P A 1
C60 C 0.8474(9) 0.6768(9) 0.3331(9) 0.083(6) Uani 0.552(7) 1 d D U P A 1
H60A H 0.824572 0.705068 0.355502 0.124 Uiso 0.552(7) 1 calc R U P A 1
H60B H 0.889149 0.686055 0.341463 0.124 Uiso 0.552(7) 1 calc R U P A 1
H60C H 0.836593 0.692262 0.298957 0.124 Uiso 0.552(7) 1 calc R U P A 1
C59 C 0.1060(4) 0.0834(6) 0.4149(4) 0.066(3) Uani 1 1 d . . . . .
H59A H 0.125930 0.065482 0.446005 0.099 Uiso 1 1 calc R U . . .
H59B H 0.067507 0.103119 0.421131 0.099 Uiso 1 1 calc R U . . .
H59C H 0.101095 0.042378 0.391280 0.099 Uiso 1 1 calc R U . . .
C54B C 0.7969(7) 0.4761(11) 0.3858(7) 0.039(3) Uani 0.448(7) 1 d D U P A 2
C55B C 0.8340(7) 0.5305(10) 0.4007(7) 0.047(3) Uani 0.448(7) 1 d D U P A 2
H55B H 0.828016 0.557302 0.429999 0.056 Uiso 0.448(7) 1 calc R U P A 2
C56B C 0.8818(7) 0.5489(11) 0.3739(7) 0.054(3) Uani 0.448(7) 1 d D U P A 2
C57B C 0.8875(8) 0.5098(12) 0.3322(7) 0.050(3) Uani 0.448(7) 1 d D U P A 2
H57B H 0.916536 0.523582 0.311008 0.060 Uiso 0.448(7) 1 calc R U P A 2
C58B C 0.8517(11) 0.4501(11) 0.3201(10) 0.043(3) Uani 0.448(7) 1 d D U P A 2
H58B H 0.859775 0.420015 0.292822 0.051 Uiso 0.448(7) 1 calc R U P A 2
N12B N 0.8051(18) 0.4326(15) 0.3457(15) 0.037(3) Uani 0.448(7) 1 d D U P A 2
C60B C 0.9329(9) 0.5944(15) 0.4036(11) 0.092(6) Uani 0.448(7) 1 d D U P A 2
H60D H 0.917863 0.617848 0.432493 0.138 Uiso 0.448(7) 1 calc R U P A 2
H60E H 0.964872 0.560634 0.414498 0.138 Uiso 0.448(7) 1 calc R U P A 2
H60F H 0.947291 0.632605 0.382097 0.138 Uiso 0.448(7) 1 calc R U P A 2
C61 C 0.1595(3) 0.4253(4) 0.2659(3) 0.0307(18) Uani 1 1 d . . . . .
H61A H 0.147817 0.449014 0.294748 0.037 Uiso 1 1 calc R U . . .
C62 C 0.1286(3) 0.4400(4) 0.2214(3) 0.0343(19) Uani 1 1 d . . . . .
H62A H 0.096213 0.472943 0.220055 0.041 Uiso 1 1 calc R U . . .
C63 C 0.1441(3) 0.4073(4) 0.1787(3) 0.0305(17) Uani 1 1 d . . . . .
C64 C 0.1922(3) 0.3609(4) 0.1830(3) 0.0256(16) Uani 1 1 d . . . . .
H64A H 0.205151 0.337850 0.154405 0.031 Uiso 1 1 calc R U . . .
C65 C 0.2216(3) 0.3482(4) 0.2290(3) 0.0240(16) Uani 1 1 d . . . . .
C66 C 0.2719(3) 0.2985(4) 0.2357(2) 0.0238(16) Uani 1 1 d . . . . .
C67 C 0.2985(3) 0.2536(4) 0.2029(3) 0.0263(17) Uani 1 1 d . . . . .
H67A H 0.288821 0.248821 0.168343 0.032 Uiso 1 1 calc R U . . .
C68 C 0.3424(3) 0.2170(4) 0.2316(2) 0.0262(17) Uani 1 1 d . . . . .
C69 C 0.3833(3) 0.1601(4) 0.2175(3) 0.0268(17) Uani 1 1 d . . . . .
C70 C 0.3715(3) 0.1244(5) 0.1718(3) 0.041(2) Uani 1 1 d . . . . .
H70A H 0.338597 0.138647 0.150314 0.049 Uiso 1 1 calc R U . . .
C71 C 0.4075(3) 0.0687(5) 0.1583(3) 0.045(2) Uani 1 1 d . . . . .
H71A H 0.399144 0.043928 0.127695 0.054 Uiso 1 1 calc R U . . .
C72 C 0.4561(3) 0.0486(5) 0.1891(3) 0.038(2) Uani 1 1 d . . . . .
H72A H 0.481024 0.010479 0.178952 0.046 Uiso 1 1 calc R U . . .
C73 C 0.4692(3) 0.0824(4) 0.2342(3) 0.0270(17) Uani 1 1 d . . . . .
C74 C 0.4329(3) 0.1399(4) 0.2480(2) 0.0245(16) Uani 1 1 d . . . . .
H74A H 0.442094 0.165367 0.278292 0.029 Uiso 1 1 calc R U . . .
C75 C 0.5212(3) 0.0579(4) 0.2665(3) 0.0291(17) Uani 1 1 d . . . . .
C76 C 0.5316(3) -0.0184(4) 0.2723(3) 0.0367(19) Uani 1 1 d . . . . .
H76A H 0.504493 -0.053298 0.257496 0.044 Uiso 1 1 calc R U . . .
C77 C 0.5815(3) -0.0423(5) 0.2996(3) 0.046(2) Uani 1 1 d . . . . .
H77A H 0.588275 -0.093937 0.304024 0.055 Uiso 1 1 calc R U . . .
C78 C 0.6213(3) 0.0072(5) 0.3203(3) 0.044(2) Uani 1 1 d . . . . .
H78A H 0.655951 -0.010390 0.338190 0.053 Uiso 1 1 calc R U . . .
C79 C 0.6117(3) 0.0835(5) 0.3154(3) 0.0357(19) Uani 1 1 d . . . . .
C80 C 0.5608(3) 0.1077(4) 0.2892(3) 0.0291(17) Uani 1 1 d . . . . .
H80A H 0.552904 0.159301 0.286668 0.035 Uiso 1 1 calc R U . . .
C81 C 0.6571(3) 0.1347(5) 0.3363(3) 0.0356(19) Uani 1 1 d . . . . .
C82 C 0.7029(3) 0.1220(5) 0.3709(3) 0.0356(19) Uani 1 1 d . . . . .
H82A H 0.711879 0.077427 0.388687 0.043 Uiso 1 1 calc R U . . .
C83 C 0.7336(3) 0.1889(5) 0.3744(3) 0.037(2) Uani 1 1 d . . . . .
C84 C 0.7873(3) 0.2100(5) 0.4040(3) 0.0311(18) Uani 1 1 d . . . . .
C85 C 0.8136(3) 0.1656(5) 0.4418(3) 0.039(2) Uani 1 1 d . . . . .
H85A H 0.796242 0.119938 0.449930 0.047 Uiso 1 1 calc R U . . .
C86 C 0.8652(3) 0.1886(5) 0.4672(3) 0.042(2) Uani 1 1 d . . . . .
C87 C 0.8892(3) 0.2546(5) 0.4536(3) 0.037(2) Uani 1 1 d . . . . .
H87A H 0.925118 0.271347 0.469740 0.044 Uiso 1 1 calc R U . . .
C88 C 0.8609(3) 0.2959(5) 0.4165(3) 0.038(2) Uani 1 1 d . . . . .
H88A H 0.877905 0.341623 0.407877 0.045 Uiso 1 1 calc R U . . .
C89 C 0.1104(3) 0.4207(5) 0.1295(3) 0.048(2) Uani 1 1 d . . . . .
H89A H 0.128299 0.392563 0.103848 0.072 Uiso 1 1 calc R U . . .
H89B H 0.069875 0.404445 0.130982 0.072 Uiso 1 1 calc R U . . .
H89C H 0.111098 0.473649 0.121618 0.072 Uiso 1 1 calc R U . . .
C90 C 0.8941(4) 0.1416(7) 0.5088(3) 0.068(3) Uani 1 1 d . . . . .
H90A H 0.870638 0.097093 0.513000 0.101 Uiso 1 1 calc R U . . .
H90B H 0.933324 0.127178 0.500760 0.101 Uiso 1 1 calc R U . . .
H90C H 0.897130 0.170338 0.539591 0.101 Uiso 1 1 calc R U . . .
Cl1 Cl 0.48862(10) 0.35145(14) 0.33882(9) 0.0575(6) Uani 1 1 d . . . . .
O1 O 0.4299(5) 0.3591(7) 0.3474(4) 0.139(4) Uani 1 1 d . . . . .
O2 O 0.5027(4) 0.3837(7) 0.2960(4) 0.135(4) Uani 1 1 d . . . . .
O3 O 0.4985(6) 0.2746(5) 0.3347(4) 0.153(5) Uani 1 1 d . . . . .
O4 O 0.5227(6) 0.3788(8) 0.3800(5) 0.175(5) Uani 1 1 d . U . . .
Cl2 Cl 0.73208(10) 0.23508(13) 0.55426(7) 0.0512(6) Uani 1 1 d . . . . .
O5 O 0.7433(4) 0.2874(4) 0.5186(3) 0.083(2) Uani 1 1 d . . . . .
O6 O 0.6976(4) 0.2643(4) 0.5905(3) 0.089(3) Uani 1 1 d . . . . .
O7 O 0.6998(5) 0.1777(5) 0.5285(4) 0.126(4) Uani 1 1 d D . . . .
O8 O 0.7806(4) 0.1985(8) 0.5776(3) 0.143(4) Uani 1 1 d . U . . .
Cl3 Cl 1.00560(8) 0.34808(11) 0.35247(8) 0.0402(5) Uani 1 1 d . . . . .
O9 O 1.0191(3) 0.2855(3) 0.3842(2) 0.0568(16) Uani 1 1 d . . . . .
O10 O 1.0534(3) 0.3635(4) 0.3241(3) 0.0627(18) Uani 1 1 d . . . . .
O11 O 0.9557(2) 0.3305(4) 0.3196(3) 0.0611(18) Uani 1 1 d . . . . .
O12 O 0.9929(3) 0.4108(4) 0.3819(3) 0.071(2) Uani 1 1 d . . . . .
Cl4 Cl 0.73228(17) 0.4252(2) 0.05649(10) 0.0973(11) Uani 1 1 d D U . . .
O13 O 0.7341(4) 0.4671(5) 0.0957(3) 0.109(3) Uani 1 1 d D U . . .
O14 O 0.7861(6) 0.3931(8) 0.0551(5) 0.228(6) Uani 1 1 d D U . . .
O15 O 0.6985(6) 0.3639(6) 0.0614(5) 0.225(6) Uani 1 1 d D U . . .
O16 O 0.7177(7) 0.4574(8) 0.0147(3) 0.229(5) Uani 1 1 d D U . . .
O1S O 0.3785(2) 0.1583(3) 0.35939(19) 0.0417(14) Uani 1 1 d D . . . .
H1S H 0.3583(16) 0.189(2) 0.3822(12) 0.062 Uiso 1 1 d D U . . .
C1S C 0.4309(3) 0.1317(5) 0.3862(3) 0.048(2) Uani 1 1 d D . . . .
H1S1 H 0.459186 0.172331 0.390928 0.072 Uiso 1 1 calc R U . . .
H1S2 H 0.447661 0.091643 0.367586 0.072 Uiso 1 1 calc R U . . .
H1S3 H 0.421695 0.112987 0.418531 0.072 Uiso 1 1 calc R U . . .
O2S O 0.6337(3) 0.2442(4) 0.4398(3) 0.088(3) Uani 1 1 d D . . . .
H2S H 0.667(3) 0.242(6) 0.462(3) 0.131 Uiso 1 1 d D U . . .
C2S C 0.5839(5) 0.2049(7) 0.4368(5) 0.082(4) Uani 1 1 d D . . . .
H2S1 H 0.576339 0.187330 0.469755 0.124 Uiso 1 1 calc R U . . .
H2S2 H 0.587549 0.162390 0.414818 0.124 Uiso 1 1 calc R U . . .
H2S3 H 0.551453 0.236427 0.423554 0.124 Uiso 1 1 calc R U . . .
O3S O 0.2870(3) 0.0616(4) 0.3498(3) 0.075(2) Uani 1 1 d D . . . .
H3S H 0.317(4) 0.091(6) 0.361(4) 0.113 Uiso 1 1 d D U . . .
C3S C 0.2519(4) 0.0667(7) 0.3017(4) 0.082(4) Uani 1 1 d . . . . .
H3S1 H 0.212003 0.082225 0.307015 0.124 Uiso 1 1 calc R U . . .
H3S2 H 0.250758 0.018154 0.285454 0.124 Uiso 1 1 calc R U . . .
H3S3 H 0.269531 0.103127 0.280731 0.124 Uiso 1 1 calc R U . . .
O4S O 0.3914(3) 0.4058(4) 0.2335(3) 0.0655(18) Uani 1 1 d D U . . .
H4S H 0.419(4) 0.386(7) 0.256(3) 0.098 Uiso 1 1 d D U . . .
C4S C 0.3874(8) 0.4225(10) 0.1810(5) 0.135(6) Uani 1 1 d . U . . .
H4S1 H 0.368101 0.470534 0.175123 0.202 Uiso 1 1 calc R U . . .
H4S2 H 0.364712 0.383801 0.162796 0.202 Uiso 1 1 calc R U . . .
H4S3 H 0.426780 0.424523 0.169728 0.202 Uiso 1 1 calc R U . . .
O5S O 0.6034(6) 0.4940(7) 0.3544(3) 0.132(4) Uani 1 1 d . U . . .
H5S H 0.595984 0.460190 0.374161 0.197 Uiso 1 1 calc R U . . .
C5S C 0.5906(5) 0.5593(7) 0.3732(4) 0.080(3) Uani 1 1 d . U . . .
H5S1 H 0.582425 0.552998 0.407783 0.120 Uiso 1 1 calc R U . . .
H5S2 H 0.556119 0.580094 0.354308 0.120 Uiso 1 1 calc R U . . .
H5S3 H 0.623775 0.593070 0.371438 0.120 Uiso 1 1 calc R U . . .
O1W O 0.5893(3) 0.2840(4) 0.2511(3) 0.0632(18) Uani 1 1 d D . . . .
H1W H 0.562(3) 0.299(7) 0.271(3) 0.095 Uiso 1 1 d D U . . .
H2W H 0.577(4) 0.290(7) 0.2188(11) 0.095 Uiso 1 1 d D U . . .
O2W O 0.2425(4) -0.0263(6) 0.4171(3) 0.099(3) Uani 1 1 d D . . . .
H3W H 0.264(5) -0.011(9) 0.392(3) 0.148 Uiso 1 1 d D U . . .
H4W H 0.266(5) -0.016(9) 0.445(3) 0.148 Uiso 1 1 d D U . . .
O6S O 0.0163(6) 0.4898(8) 0.0267(5) 0.070(3) Uani 0.5 1 d D U P B -1
C6S C -0.0479(11) 0.508(4) 0.0159(12) 0.071(5) Uani 0.5 1 d D U P B -1
H6S1 H -0.067758 0.472813 -0.008026 0.086 Uiso 0.5 1 calc R U P B -1
H6S2 H -0.053985 0.559365 0.003725 0.086 Uiso 0.5 1 calc R U P B -1
C7S C -0.0680(10) 0.4974(14) 0.0704(7) 0.076(5) Uani 0.5 1 d D U P B -1
H7S1 H -0.109921 0.507318 0.070079 0.114 Uiso 0.5 1 calc R U P B -1
H7S2 H -0.059929 0.446352 0.081389 0.114 Uiso 0.5 1 calc R U P B -1
H7S3 H -0.046317 0.531898 0.093003 0.114 Uiso 0.5 1 calc R U P B -1
C8S C 0.0390(10) 0.497(4) -0.0236(11) 0.068(5) Uani 0.5 1 d D U P B -1
H8S1 H 0.031409 0.547407 -0.037691 0.082 Uiso 0.5 1 calc R U P B -1
H8S2 H 0.021844 0.459584 -0.047002 0.082 Uiso 0.5 1 calc R U P B -1
C9S C 0.1072(9) 0.4835(15) -0.0101(9) 0.081(6) Uani 0.5 1 d D U P B -1
H9S1 H 0.127833 0.486905 -0.040109 0.122 Uiso 0.5 1 calc R U P B -1
H9S2 H 0.122565 0.521038 0.013716 0.122 Uiso 0.5 1 calc R U P B -1
H9S3 H 0.113094 0.434074 0.004496 0.122 Uiso 0.5 1 calc R U P B -1
O7S O 0.9901(8) 0.5751(15) 0.5049(12) 0.133(8) Uani 0.448(7) 1 d . U P A 1
C10S C 0.9764(15) 0.5639(19) 0.458(2) 0.125(9) Uani 0.448(7) 1 d . U P A 1
O8S O 0.7672(12) 0.6999(9) 0.4504(9) 0.181(10) Uani 0.552(7) 1 d . U P A 2
C11S C 0.7844(19) 0.7057(16) 0.3987(14) 0.167(11) Uani 0.552(7) 1 d . U P A 2
O9S O 0.9559(7) 0.7053(12) 0.5071(8) 0.245(9) Uani 1 1 d . U . . .
C12S C 0.9251(13) 0.764(2) 0.4985(15) 0.271(12) Uani 1 1 d . U . . .
O10S O 0.9638(8) 0.8064(10) 0.3431(8) 0.246(8) Uani 1 1 d . U . . .
C13S C 1.0120(11) 0.7622(13) 0.3773(12) 0.228(10) Uani 1 1 d . U . . .
O11S O 1.0340(10) 0.0351(12) 0.5562(9) 0.272(9) Uani 1 1 d . U . . .
C14S C 1.0593(17) 0.101(2) 0.5828(15) 0.286(12) Uani 1 1 d . U . . .


_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
Co1 N14 2.078(5) . ?
Co1 N8 2.124(6) . ?
Co1 N2 2.124(6) . ?
Co1 N7 2.133(6) . ?
Co1 N13 2.149(6) . ?
Co1 N1 2.169(6) . ?
Co2 N12B 2.047(19) . ?
Co2 N17 2.090(6) . ?
Co2 N11 2.094(6) . ?
Co2 N5 2.107(6) . ?
Co2 N6 2.138(6) . ?
Co2 N18 2.149(6) . ?
Co2 N12 2.223(15) . ?
N1 C1 1.354(8) . ?
N1 C5 1.354(9) . ?
N2 C6 1.324(9) . ?
N2 N3 1.365(8) . ?
N3 C8 1.334(10) . ?
N3 H3A 0.8800 . ?
N4 C21 1.348(9) . ?
N4 N5 1.362(8) . ?
N4 H4B 0.8800 . ?
N5 C23 1.335(10) . ?
N6 C24 1.330(10) . ?
N6 C28 1.347(10) . ?
N7 C31 1.333(8) . ?
N7 C35 1.365(9) . ?
N8 C36 1.327(9) . ?
N8 N9 1.355(7) . ?
N9 C38 1.347(9) . ?
N9 H9A 0.8800 . ?
N10 C51 1.335(10) . ?
N10 N11 1.338(8) . ?
N10 H10B 0.8800 . ?
N11 C53 1.328(11) . ?
N13 C65 1.337(9) . ?
N13 C61 1.347(9) . ?
N14 C66 1.336(8) . ?
N14 N15 1.356(7) . ?
N15 C68 1.343(9) . ?
N15 H15A 0.8800 . ?
N16 N17 1.344(8) . ?
N16 C81 1.354(10) . ?
N16 H16B 0.8800 . ?
N17 C83 1.335(10) . ?
N18 C84 1.342(10) . ?
N18 C88 1.348(9) . ?
C1 C2 1.371(10) . ?
C1 H1A 0.9500 . ?
C2 C3 1.365(11) . ?
C2 H2A 0.9500 . ?
C3 C4 1.400(10) . ?
C3 C29 1.504(11) . ?
C4 C5 1.372(10) . ?
C4 H4A 0.9500 . ?
C5 C6 1.459(9) . ?
C6 C7 1.392(10) . ?
C7 C8 1.388(9) . ?
C7 H7A 0.9500 . ?
C8 C9 1.469(10) . ?
C9 C10 1.392(10) . ?
C9 C14 1.393(9) . ?
C10 C11 1.373(10) . ?
C10 H10A 0.9500 . ?
C11 C12 1.381(10) . ?
C11 H11A 0.9500 . ?
C12 C13 1.388(10) . ?
C12 H12A 0.9500 . ?
C13 C14 1.400(10) . ?
C13 C15 1.477(9) . ?
C14 H14A 0.9500 . ?
C15 C20 1.389(10) . ?
C15 C16 1.392(10) . ?
C16 C17 1.392(10) . ?
C16 H16A 0.9500 . ?
C17 C18 1.374(11) . ?
C17 H17A 0.9500 . ?
C18 C19 1.388(10) . ?
C18 H18A 0.9500 . ?
C19 C20 1.399(9) . ?
C19 C21 1.464(10) . ?
C20 H20A 0.9500 . ?
C21 C22 1.368(10) . ?
C22 C23 1.381(11) . ?
C22 H22A 0.9500 . ?
C23 C24 1.470(11) . ?
C24 C25 1.388(12) . ?
C25 C26 1.390(12) . ?
C25 H25A 0.9500 . ?
C26 C27 1.381(14) . ?
C26 C30 1.494(13) . ?
C27 C28 1.346(12) . ?
C27 H27A 0.9500 . ?
C28 H28A 0.9500 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.368(10) . ?
C31 H31A 0.9500 . ?
C32 C33 1.383(11) . ?
C32 H32A 0.9500 . ?
C33 C34 1.386(10) . ?
C33 C59 1.499(12) . ?
C34 C35 1.374(10) . ?
C34 H34A 0.9500 . ?
C35 C36 1.460(9) . ?
C36 C37 1.390(10) . ?
C37 C38 1.365(9) . ?
C37 H37A 0.9500 . ?
C38 C39 1.479(9) . ?
C39 C40 1.371(11) . ?
C39 C44 1.394(10) . ?
C40 C41 1.378(11) . ?
C40 H40A 0.9500 . ?
C41 C42 1.398(13) . ?
C41 H41A 0.9500 . ?
C42 C43 1.361(12) . ?
C42 H42A 0.9500 . ?
C43 C44 1.380(10) . ?
C43 C45 1.487(11) . ?
C44 H44A 0.9500 . ?
C45 C50 1.370(10) . ?
C45 C46 1.381(11) . ?
C46 C47 1.388(11) . ?
C46 H46A 0.9500 . ?
C47 C48 1.395(10) . ?
C47 H47A 0.9500 . ?
C48 C49 1.379(11) . ?
C48 H48A 0.9500 . ?
C49 C50 1.387(11) . ?
C49 C51 1.471(10) . ?
C50 H50A 0.9500 . ?
C51 C52 1.371(11) . ?
C52 C53 1.399(13) . ?
C52 H52A 0.9500 . ?
C53 C54 1.492(14) . ?
C53 C54B 1.506(15) . ?
C54 C55 1.341(17) . ?
C54 N12 1.377(19) . ?
C55 C56 1.398(16) . ?
C55 H55A 0.9500 . ?
C56 C57 1.341(18) . ?
C56 C60 1.56(2) . ?
C57 C58 1.382(18) . ?
C57 H57A 0.9500 . ?
C58 N12 1.358(13) . ?
C58 H58A 0.9500 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C54B C55B 1.339(18) . ?
C54B N12B 1.37(2) . ?
C55B C56B 1.407(18) . ?
C55B H55B 0.9500 . ?
C56B C57B 1.35(2) . ?
C56B C60B 1.59(2) . ?
C57B C58B 1.38(2) . ?
C57B H57B 0.9500 . ?
C58B N12B 1.362(15) . ?
C58B H58B 0.9500 . ?
C60B H60D 0.9800 . ?
C60B H60E 0.9800 . ?
C60B H60F 0.9800 . ?
C61 C62 1.375(10) . ?
C61 H61A 0.9500 . ?
C62 C63 1.374(11) . ?
C62 H62A 0.9500 . ?
C63 C64 1.383(10) . ?
C63 C89 1.505(10) . ?
C64 C65 1.389(10) . ?
C64 H64A 0.9500 . ?
C65 C66 1.461(9) . ?
C66 C67 1.384(10) . ?
C67 C68 1.385(10) . ?
C67 H67A 0.9500 . ?
C68 C69 1.465(10) . ?
C69 C74 1.398(9) . ?
C69 C70 1.404(10) . ?
C70 C71 1.371(11) . ?
C70 H70A 0.9500 . ?
C71 C72 1.384(11) . ?
C71 H71A 0.9500 . ?
C72 C73 1.377(10) . ?
C72 H72A 0.9500 . ?
C73 C74 1.402(10) . ?
C73 C75 1.489(10) . ?
C74 H74A 0.9500 . ?
C75 C80 1.383(10) . ?
C75 C76 1.402(11) . ?
C76 C77 1.380(11) . ?
C76 H76A 0.9500 . ?
C77 C78 1.363(12) . ?
C77 H77A 0.9500 . ?
C78 C79 1.399(11) . ?
C78 H78A 0.9500 . ?
C79 C80 1.387(10) . ?
C79 C81 1.471(11) . ?
C80 H80A 0.9500 . ?
C81 C82 1.368(10) . ?
C82 C83 1.398(12) . ?
C82 H82A 0.9500 . ?
C83 C84 1.462(10) . ?
C84 C85 1.397(11) . ?
C85 C86 1.382(11) . ?
C85 H85A 0.9500 . ?
C86 C87 1.375(12) . ?
C86 C90 1.519(12) . ?
C87 C88 1.371(11) . ?
C87 H87A 0.9500 . ?
C88 H88A 0.9500 . ?
C89 H89A 0.9800 . ?
C89 H89B 0.9800 . ?
C89 H89C 0.9800 . ?
C90 H90A 0.9800 . ?
C90 H90B 0.9800 . ?
C90 H90C 0.9800 . ?
Cl1 O2 1.364(9) . ?
Cl1 O1 1.395(10) . ?
Cl1 O4 1.399(11) . ?
Cl1 O3 1.411(10) . ?
Cl2 O5 1.392(7) . ?
Cl2 O8 1.399(9) . ?
Cl2 O6 1.416(7) . ?
Cl2 O7 1.422(9) . ?
Cl3 O10 1.422(6) . ?
Cl3 O11 1.426(6) . ?
Cl3 O12 1.431(6) . ?
Cl3 O9 1.439(7) . ?
Cl4 O16 1.293(9) . ?
Cl4 O13 1.303(7) . ?
Cl4 O15 1.364(10) . ?
Cl4 O14 1.370(10) . ?
O1S C1S 1.434(9) . ?
O1S H1S 0.981(15) . ?
C1S H1S1 0.9800 . ?
C1S H1S2 0.9800 . ?
C1S H1S3 0.9800 . ?
O2S C2S 1.342(11) . ?
O2S H2S 0.941(18) . ?
C2S H2S1 0.9800 . ?
C2S H2S2 0.9800 . ?
C2S H2S3 0.9800 . ?
O3S C3S 1.477(13) . ?
O3S H3S 0.91(2) . ?
C3S H3S1 0.9800 . ?
C3S H3S2 0.9800 . ?
C3S H3S3 0.9800 . ?
O4S C4S 1.453(15) . ?
O4S H4S 0.92(2) . ?
C4S H4S1 0.9800 . ?
C4S H4S2 0.9800 . ?
C4S H4S3 0.9800 . ?
O5S C5S 1.328(14) . ?
O5S H5S 0.8400 . ?
C5S H5S1 0.9800 . ?
C5S H5S2 0.9800 . ?
C5S H5S3 0.9800 . ?
O1W H1W 0.90(2) . ?
O1W H2W 0.91(2) . ?
O2W H3W 0.91(2) . ?
O2W H4W 0.92(2) . ?
O6S C8S 1.51(2) . ?
O6S C6S 1.51(2) . ?
C6S C7S 1.60(3) . ?
C6S H6S1 0.9900 . ?
C6S H6S2 0.9900 . ?
C7S H7S1 0.9800 . ?
C7S H7S2 0.9800 . ?
C7S H7S3 0.9800 . ?
C8S C9S 1.60(3) . ?
C8S H8S1 0.9900 . ?
C8S H8S2 0.9900 . ?
C9S H9S1 0.9800 . ?
C9S H9S2 0.9800 . ?
C9S H9S3 0.9800 . ?
O7S C10S 1.29(5) . ?
O8S C11S 1.50(4) . ?
O9S C12S 1.28(4) . ?
O10S C13S 1.60(3) . ?
O11S C14S 1.49(3) . ?

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
N14 Co1 N8 95.6(2) . . ?
N14 Co1 N2 100.2(2) . . ?
N8 Co1 N2 99.9(2) . . ?
N14 Co1 N7 94.0(2) . . ?
N8 Co1 N7 76.3(2) . . ?
N2 Co1 N7 165.6(2) . . ?
N14 Co1 N13 76.8(2) . . ?
N8 Co1 N13 169.1(2) . . ?
N2 Co1 N13 89.3(2) . . ?
N7 Co1 N13 96.2(2) . . ?
N14 Co1 N1 172.4(2) . . ?
N8 Co1 N1 91.7(2) . . ?
N2 Co1 N1 76.3(2) . . ?
N7 Co1 N1 89.9(2) . . ?
N13 Co1 N1 96.3(2) . . ?
N12B Co2 N17 172.1(15) . . ?
N12B Co2 N11 78.5(5) . . ?
N17 Co2 N11 98.3(2) . . ?
N12B Co2 N5 89.2(16) . . ?
N17 Co2 N5 98.4(2) . . ?
N11 Co2 N5 95.7(2) . . ?
N12B Co2 N6 92.8(6) . . ?
N17 Co2 N6 91.2(2) . . ?
N11 Co2 N6 168.7(3) . . ?
N5 Co2 N6 76.8(2) . . ?
N12B Co2 N18 95.3(16) . . ?
N17 Co2 N18 77.5(2) . . ?
N11 Co2 N18 91.6(2) . . ?
N5 Co2 N18 172.1(2) . . ?
N6 Co2 N18 96.4(2) . . ?
N17 Co2 N12 171.8(8) . . ?
N11 Co2 N12 75.3(4) . . ?
N5 Co2 N12 87.5(12) . . ?
N6 Co2 N12 95.7(4) . . ?
N18 Co2 N12 97.3(12) . . ?
C1 N1 C5 116.8(6) . . ?
C1 N1 Co1 128.1(5) . . ?
C5 N1 Co1 114.9(4) . . ?
C6 N2 N3 105.1(6) . . ?
C6 N2 Co1 115.6(4) . . ?
N3 N2 Co1 139.0(5) . . ?
C8 N3 N2 111.5(6) . . ?
C8 N3 H3A 124.2 . . ?
N2 N3 H3A 124.2 . . ?
C21 N4 N5 111.9(6) . . ?
C21 N4 H4B 124.1 . . ?
N5 N4 H4B 124.1 . . ?
C23 N5 N4 104.3(6) . . ?
C23 N5 Co2 115.7(5) . . ?
N4 N5 Co2 138.8(5) . . ?
C24 N6 C28 117.2(7) . . ?
C24 N6 Co2 115.4(5) . . ?
C28 N6 Co2 127.4(6) . . ?
C31 N7 C35 117.5(6) . . ?
C31 N7 Co1 127.0(5) . . ?
C35 N7 Co1 115.3(4) . . ?
C36 N8 N9 104.6(5) . . ?
C36 N8 Co1 115.5(4) . . ?
N9 N8 Co1 139.3(5) . . ?
C38 N9 N8 111.9(5) . . ?
C38 N9 H9A 124.0 . . ?
N8 N9 H9A 124.0 . . ?
C51 N10 N11 112.4(6) . . ?
C51 N10 H10B 123.8 . . ?
N11 N10 H10B 123.8 . . ?
C53 N11 N10 105.1(6) . . ?
C53 N11 Co2 115.9(5) . . ?
N10 N11 Co2 139.0(5) . . ?
C65 N13 C61 116.8(6) . . ?
C65 N13 Co1 114.9(4) . . ?
C61 N13 Co1 128.2(5) . . ?
C66 N14 N15 105.1(5) . . ?
C66 N14 Co1 116.5(4) . . ?
N15 N14 Co1 138.1(4) . . ?
C68 N15 N14 111.5(5) . . ?
C68 N15 H15A 124.3 . . ?
N14 N15 H15A 124.3 . . ?
N17 N16 C81 111.4(6) . . ?
N17 N16 H16B 124.3 . . ?
C81 N16 H16B 124.3 . . ?
C83 N17 N16 105.3(6) . . ?
C83 N17 Co2 115.0(5) . . ?
N16 N17 Co2 139.2(5) . . ?
C84 N18 C88 117.3(7) . . ?
C84 N18 Co2 114.1(4) . . ?
C88 N18 Co2 128.1(6) . . ?
N1 C1 C2 122.6(7) . . ?
N1 C1 H1A 118.7 . . ?
C2 C1 H1A 118.7 . . ?
C3 C2 C1 120.8(6) . . ?
C3 C2 H2A 119.6 . . ?
C1 C2 H2A 119.6 . . ?
C2 C3 C4 117.2(7) . . ?
C2 C3 C29 122.3(6) . . ?
C4 C3 C29 120.5(7) . . ?
C5 C4 C3 119.7(7) . . ?
C5 C4 H4A 120.1 . . ?
C3 C4 H4A 120.1 . . ?
N1 C5 C4 122.7(6) . . ?
N1 C5 C6 114.6(6) . . ?
C4 C5 C6 122.7(7) . . ?
N2 C6 C7 111.5(6) . . ?
N2 C6 C5 118.2(7) . . ?
C7 C6 C5 130.2(7) . . ?
C8 C7 C6 104.6(7) . . ?
C8 C7 H7A 127.7 . . ?
C6 C7 H7A 127.7 . . ?
N3 C8 C7 107.2(6) . . ?
N3 C8 C9 124.8(6) . . ?
C7 C8 C9 128.0(7) . . ?
C10 C9 C14 119.4(6) . . ?
C10 C9 C8 118.5(6) . . ?
C14 C9 C8 122.1(7) . . ?
C11 C10 C9 119.6(6) . . ?
C11 C10 H10A 120.2 . . ?
C9 C10 H10A 120.2 . . ?
C10 C11 C12 121.5(7) . . ?
C10 C11 H11A 119.3 . . ?
C12 C11 H11A 119.3 . . ?
C11 C12 C13 119.9(6) . . ?
C11 C12 H12A 120.1 . . ?
C13 C12 H12A 120.1 . . ?
C12 C13 C14 119.0(6) . . ?
C12 C13 C15 119.1(6) . . ?
C14 C13 C15 121.9(7) . . ?
C9 C14 C13 120.7(7) . . ?
C9 C14 H14A 119.7 . . ?
C13 C14 H14A 119.7 . . ?
C20 C15 C16 118.4(6) . . ?
C20 C15 C13 122.2(6) . . ?
C16 C15 C13 119.3(6) . . ?
C17 C16 C15 121.3(7) . . ?
C17 C16 H16A 119.3 . . ?
C15 C16 H16A 119.3 . . ?
C18 C17 C16 119.1(7) . . ?
C18 C17 H17A 120.4 . . ?
C16 C17 H17A 120.4 . . ?
C17 C18 C19 121.1(6) . . ?
C17 C18 H18A 119.4 . . ?
C19 C18 H18A 119.4 . . ?
C18 C19 C20 119.0(7) . . ?
C18 C19 C21 118.6(6) . . ?
C20 C19 C21 122.5(7) . . ?
C15 C20 C19 120.8(7) . . ?
C15 C20 H20A 119.6 . . ?
C19 C20 H20A 119.6 . . ?
N4 C21 C22 106.5(7) . . ?
N4 C21 C19 123.6(6) . . ?
C22 C21 C19 129.6(7) . . ?
C21 C22 C23 105.9(7) . . ?
C21 C22 H22A 127.1 . . ?
C23 C22 H22A 127.1 . . ?
N5 C23 C22 111.5(7) . . ?
N5 C23 C24 116.3(7) . . ?
C22 C23 C24 132.2(7) . . ?
N6 C24 C25 123.2(7) . . ?
N6 C24 C23 115.5(7) . . ?
C25 C24 C23 121.3(8) . . ?
C24 C25 C26 118.5(9) . . ?
C24 C25 H25A 120.8 . . ?
C26 C25 H25A 120.8 . . ?
C27 C26 C25 117.5(8) . . ?
C27 C26 C30 122.7(9) . . ?
C25 C26 C30 119.7(10) . . ?
C28 C27 C26 120.3(8) . . ?
C28 C27 H27A 119.9 . . ?
C26 C27 H27A 119.9 . . ?
C27 C28 N6 123.1(8) . . ?
C27 C28 H28A 118.4 . . ?
N6 C28 H28A 118.4 . . ?
C3 C29 H29A 109.5 . . ?
C3 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C3 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C26 C30 H30A 109.5 . . ?
C26 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C26 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N7 C31 C32 123.0(7) . . ?
N7 C31 H31A 118.5 . . ?
C32 C31 H31A 118.5 . . ?
C31 C32 C33 120.5(7) . . ?
C31 C32 H32A 119.7 . . ?
C33 C32 H32A 119.7 . . ?
C32 C33 C34 116.7(7) . . ?
C32 C33 C59 121.9(7) . . ?
C34 C33 C59 121.4(7) . . ?
C35 C34 C33 120.7(7) . . ?
C35 C34 H34A 119.7 . . ?
C33 C34 H34A 119.7 . . ?
N7 C35 C34 121.5(6) . . ?
N7 C35 C36 114.4(6) . . ?
C34 C35 C36 124.0(7) . . ?
N8 C36 C37 111.4(6) . . ?
N8 C36 C35 117.1(6) . . ?
C37 C36 C35 131.4(7) . . ?
C38 C37 C36 105.4(6) . . ?
C38 C37 H37A 127.3 . . ?
C36 C37 H37A 127.3 . . ?
N9 C38 C37 106.7(6) . . ?
N9 C38 C39 122.2(6) . . ?
C37 C38 C39 131.1(7) . . ?
C40 C39 C44 119.0(6) . . ?
C40 C39 C38 119.5(7) . . ?
C44 C39 C38 121.5(7) . . ?
C39 C40 C41 120.1(8) . . ?
C39 C40 H40A 119.9 . . ?
C41 C40 H40A 119.9 . . ?
C40 C41 C42 120.2(9) . . ?
C40 C41 H41A 119.9 . . ?
C42 C41 H41A 119.9 . . ?
C43 C42 C41 120.0(7) . . ?
C43 C42 H42A 120.0 . . ?
C41 C42 H42A 120.0 . . ?
C42 C43 C44 119.5(7) . . ?
C42 C43 C45 120.9(6) . . ?
C44 C43 C45 119.6(7) . . ?
C43 C44 C39 121.1(7) . . ?
C43 C44 H44A 119.4 . . ?
C39 C44 H44A 119.4 . . ?
C50 C45 C46 118.5(7) . . ?
C50 C45 C43 119.5(7) . . ?
C46 C45 C43 122.0(6) . . ?
C45 C46 C47 120.8(7) . . ?
C45 C46 H46A 119.6 . . ?
C47 C46 H46A 119.6 . . ?
C46 C47 C48 119.4(8) . . ?
C46 C47 H47A 120.3 . . ?
C48 C47 H47A 120.3 . . ?
C49 C48 C47 120.3(7) . . ?
C49 C48 H48A 119.8 . . ?
C47 C48 H48A 119.8 . . ?
C48 C49 C50 118.5(7) . . ?
C48 C49 C51 120.6(7) . . ?
C50 C49 C51 120.8(7) . . ?
C45 C50 C49 122.4(7) . . ?
C45 C50 H50A 118.8 . . ?
C49 C50 H50A 118.8 . . ?
N10 C51 C52 106.9(7) . . ?
N10 C51 C49 122.3(7) . . ?
C52 C51 C49 130.8(8) . . ?
C51 C52 C53 104.7(8) . . ?
C51 C52 H52A 127.7 . . ?
C53 C52 H52A 127.7 . . ?
N11 C53 C52 110.9(7) . . ?
N11 C53 C54 119.3(9) . . ?
C52 C53 C54 128.2(10) . . ?
N11 C53 C54B 112.4(10) . . ?
C52 C53 C54B 133.7(10) . . ?
C55 C54 N12 122.1(11) . . ?
C55 C54 C53 128.4(12) . . ?
N12 C54 C53 107.8(13) . . ?
C54 C55 C56 120.0(13) . . ?
C54 C55 H55A 120.0 . . ?
C56 C55 H55A 120.0 . . ?
C57 C56 C55 118.6(13) . . ?
C57 C56 C60 122.8(12) . . ?
C55 C56 C60 118.5(13) . . ?
C56 C57 C58 120.4(12) . . ?
C56 C57 H57A 119.8 . . ?
C58 C57 H57A 119.8 . . ?
N12 C58 C57 121.8(13) . . ?
N12 C58 H58A 119.1 . . ?
C57 C58 H58A 119.1 . . ?
C58 N12 C54 116.9(15) . . ?
C58 N12 Co2 124.7(10) . . ?
C54 N12 Co2 113.7(12) . . ?
C56 C60 H60A 109.5 . . ?
C56 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C56 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C33 C59 H59A 109.5 . . ?
C33 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C33 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C55B C54B N12B 122.2(14) . . ?
C55B C54B C53 123.6(14) . . ?
N12B C54B C53 113.7(16) . . ?
C54B C55B C56B 121.3(15) . . ?
C54B C55B H55B 119.3 . . ?
C56B C55B H55B 119.3 . . ?
C57B C56B C55B 116.7(15) . . ?
C57B C56B C60B 124.9(15) . . ?
C55B C56B C60B 115.6(15) . . ?
C56B C57B C58B 120.5(15) . . ?
C56B C57B H57B 119.7 . . ?
C58B C57B H57B 119.7 . . ?
N12B C58B C57B 122.7(17) . . ?
N12B C58B H58B 118.6 . . ?
C57B C58B H58B 118.6 . . ?
C58B N12B C54B 116.1(19) . . ?
C58B N12B Co2 128.3(12) . . ?
C54B N12B Co2 114.6(13) . . ?
C56B C60B H60D 109.5 . . ?
C56B C60B H60E 109.5 . . ?
H60D C60B H60E 109.5 . . ?
C56B C60B H60F 109.5 . . ?
H60D C60B H60F 109.5 . . ?
H60E C60B H60F 109.5 . . ?
N13 C61 C62 122.9(7) . . ?
N13 C61 H61A 118.5 . . ?
C62 C61 H61A 118.5 . . ?
C63 C62 C61 120.5(7) . . ?
C63 C62 H62A 119.7 . . ?
C61 C62 H62A 119.7 . . ?
C62 C63 C64 117.0(7) . . ?
C62 C63 C89 121.9(7) . . ?
C64 C63 C89 121.1(7) . . ?
C63 C64 C65 119.9(7) . . ?
C63 C64 H64A 120.1 . . ?
C65 C64 H64A 120.1 . . ?
N13 C65 C64 122.9(6) . . ?
N13 C65 C66 115.0(6) . . ?
C64 C65 C66 122.0(6) . . ?
N14 C66 C67 111.4(6) . . ?
N14 C66 C65 116.7(6) . . ?
C67 C66 C65 131.9(6) . . ?
C66 C67 C68 104.9(6) . . ?
C66 C67 H67A 127.6 . . ?
C68 C67 H67A 127.6 . . ?
N15 C68 C67 107.1(6) . . ?
N15 C68 C69 123.2(6) . . ?
C67 C68 C69 129.7(6) . . ?
C74 C69 C70 119.2(6) . . ?
C74 C69 C68 122.5(6) . . ?
C70 C69 C68 118.3(6) . . ?
C71 C70 C69 119.9(7) . . ?
C71 C70 H70A 120.1 . . ?
C69 C70 H70A 120.1 . . ?
C70 C71 C72 120.4(8) . . ?
C70 C71 H71A 119.8 . . ?
C72 C71 H71A 119.8 . . ?
C73 C72 C71 121.5(7) . . ?
C73 C72 H72A 119.3 . . ?
C71 C72 H72A 119.3 . . ?
C72 C73 C74 118.5(6) . . ?
C72 C73 C75 119.6(6) . . ?
C74 C73 C75 121.8(6) . . ?
C69 C74 C73 120.5(6) . . ?
C69 C74 H74A 119.8 . . ?
C73 C74 H74A 119.8 . . ?
C80 C75 C76 119.2(7) . . ?
C80 C75 C73 122.1(7) . . ?
C76 C75 C73 118.6(7) . . ?
C77 C76 C75 119.5(7) . . ?
C77 C76 H76A 120.3 . . ?
C75 C76 H76A 120.3 . . ?
C78 C77 C76 120.9(8) . . ?
C78 C77 H77A 119.6 . . ?
C76 C77 H77A 119.6 . . ?
C77 C78 C79 120.7(7) . . ?
C77 C78 H78A 119.7 . . ?
C79 C78 H78A 119.7 . . ?
C80 C79 C78 118.5(7) . . ?
C80 C79 C81 122.7(7) . . ?
C78 C79 C81 118.7(7) . . ?
C75 C80 C79 121.1(7) . . ?
C75 C80 H80A 119.5 . . ?
C79 C80 H80A 119.5 . . ?
N16 C81 C82 107.4(7) . . ?
N16 C81 C79 122.9(7) . . ?
C82 C81 C79 129.6(8) . . ?
C81 C82 C83 104.7(7) . . ?
C81 C82 H82A 127.6 . . ?
C83 C82 H82A 127.6 . . ?
N17 C83 C82 111.2(6) . . ?
N17 C83 C84 117.7(7) . . ?
C82 C83 C84 131.1(8) . . ?
N18 C84 C85 122.0(7) . . ?
N18 C84 C83 114.8(7) . . ?
C85 C84 C83 123.1(7) . . ?
C86 C85 C84 119.6(8) . . ?
C86 C85 H85A 120.2 . . ?
C84 C85 H85A 120.2 . . ?
C87 C86 C85 118.1(8) . . ?
C87 C86 C90 121.5(8) . . ?
C85 C86 C90 120.4(9) . . ?
C88 C87 C86 119.5(7) . . ?
C88 C87 H87A 120.2 . . ?
C86 C87 H87A 120.2 . . ?
N18 C88 C87 123.4(8) . . ?
N18 C88 H88A 118.3 . . ?
C87 C88 H88A 118.3 . . ?
C63 C89 H89A 109.5 . . ?
C63 C89 H89B 109.5 . . ?
H89A C89 H89B 109.5 . . ?
C63 C89 H89C 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
C86 C90 H90A 109.5 . . ?
C86 C90 H90B 109.5 . . ?
H90A C90 H90B 109.5 . . ?
C86 C90 H90C 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
O2 Cl1 O1 113.8(7) . . ?
O2 Cl1 O4 112.0(8) . . ?
O1 Cl1 O4 108.3(8) . . ?
O2 Cl1 O3 107.4(7) . . ?
O1 Cl1 O3 106.0(8) . . ?
O4 Cl1 O3 109.1(9) . . ?
O5 Cl2 O8 116.5(6) . . ?
O5 Cl2 O6 112.3(5) . . ?
O8 Cl2 O6 109.4(5) . . ?
O5 Cl2 O7 105.8(5) . . ?
O8 Cl2 O7 103.9(8) . . ?
O6 Cl2 O7 108.2(6) . . ?
O10 Cl3 O11 108.8(4) . . ?
O10 Cl3 O12 110.7(4) . . ?
O11 Cl3 O12 109.5(4) . . ?
O10 Cl3 O9 109.9(4) . . ?
O11 Cl3 O9 108.7(4) . . ?
O12 Cl3 O9 109.2(4) . . ?
O16 Cl4 O13 116.4(7) . . ?
O16 Cl4 O15 110.1(8) . . ?
O13 Cl4 O15 111.7(7) . . ?
O16 Cl4 O14 109.4(8) . . ?
O13 Cl4 O14 107.6(7) . . ?
O15 Cl4 O14 100.5(7) . . ?
C1S O1S H1S 107(2) . . ?
O1S C1S H1S1 109.5 . . ?
O1S C1S H1S2 109.5 . . ?
H1S1 C1S H1S2 109.5 . . ?
O1S C1S H1S3 109.5 . . ?
H1S1 C1S H1S3 109.5 . . ?
H1S2 C1S H1S3 109.5 . . ?
C2S O2S H2S 132(3) . . ?
O2S C2S H2S1 109.5 . . ?
O2S C2S H2S2 109.5 . . ?
H2S1 C2S H2S2 109.5 . . ?
O2S C2S H2S3 109.5 . . ?
H2S1 C2S H2S3 109.5 . . ?
H2S2 C2S H2S3 109.5 . . ?
C3S O3S H3S 127(8) . . ?
O3S C3S H3S1 109.5 . . ?
O3S C3S H3S2 109.5 . . ?
H3S1 C3S H3S2 109.5 . . ?
O3S C3S H3S3 109.5 . . ?
H3S1 C3S H3S3 109.5 . . ?
H3S2 C3S H3S3 109.5 . . ?
C4S O4S H4S 136(8) . . ?
O4S C4S H4S1 109.5 . . ?
O4S C4S H4S2 109.5 . . ?
H4S1 C4S H4S2 109.5 . . ?
O4S C4S H4S3 109.5 . . ?
H4S1 C4S H4S3 109.5 . . ?
H4S2 C4S H4S3 109.5 . . ?
C5S O5S H5S 109.5 . . ?
O5S C5S H5S1 109.5 . . ?
O5S C5S H5S2 109.5 . . ?
H5S1 C5S H5S2 109.5 . . ?
O5S C5S H5S3 109.5 . . ?
H5S1 C5S H5S3 109.5 . . ?
H5S2 C5S H5S3 109.5 . . ?
H1W O1W H2W 112(5) . . ?
H3W O2W H4W 103(5) . . ?
C8S O6S C6S 102(2) . . ?
O6S C6S C7S 98(2) . . ?
O6S C6S H6S1 112.1 . . ?
C7S C6S H6S1 112.1 . . ?
O6S C6S H6S2 112.1 . . ?
C7S C6S H6S2 112.1 . . ?
H6S1 C6S H6S2 109.7 . . ?
C6S C7S H7S1 109.5 . . ?
C6S C7S H7S2 109.5 . . ?
H7S1 C7S H7S2 109.5 . . ?
C6S C7S H7S3 109.5 . . ?
H7S1 C7S H7S3 109.5 . . ?
H7S2 C7S H7S3 109.5 . . ?
O6S C8S C9S 101(2) . . ?
O6S C8S H8S1 111.6 . . ?
C9S C8S H8S1 111.6 . . ?
O6S C8S H8S2 111.6 . . ?
C9S C8S H8S2 111.6 . . ?
H8S1 C8S H8S2 109.4 . . ?
C8S C9S H9S1 109.5 . . ?
C8S C9S H9S2 109.5 . . ?
H9S1 C9S H9S2 109.5 . . ?
C8S C9S H9S3 109.5 . . ?
H9S1 C9S H9S3 109.5 . . ?
H9S2 C9S H9S3 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O2S H2S O7 0.941(18) 2.22(4) 2.986(15) 138(4) . yes
O3S H3S O1S 0.91(2) 1.86(5) 2.727(9) 159(12) . yes
O4S H4S O2 0.92(2) 2.12(6) 2.969(13) 153(11) . yes
O5S H5S O4 0.84 2.25 2.91(2) 135.5 . yes
O1W H1W O3 0.90(2) 2.40(6) 3.218(14) 151(10) . yes
O1W H1W O2 0.90(2) 2.20(6) 3.017(13) 151(10) . yes
O1W H2W O10S 0.91(2) 1.87(4) 2.76(2) 168(9) 2_645 yes
O2W H3W O3S 0.91(2) 1.86(9) 2.689(13) 150(16) . yes
N3 H3A O4S 0.88 1.91 2.771(9) 166.3 . yes
N4 H4B O5S 0.88 1.84 2.722(9) 175.6 . yes
N9 H9A O1 0.88 2.19 2.845(10) 130.9 . yes
N10 H10B O2S 0.88 1.93 2.768(10) 159.9 . yes
N15 H15A O1S 0.88 1.96 2.746(8) 147.3 . yes
N16 H16B O1W 0.88 1.92 2.792(9) 172.7 . yes

_refine_diff_density_max         1.920
_refine_diff_density_min         -1.119
_refine_diff_density_rms         0.112


_exptl_crystal_preparation       'Magnetic properties'
