# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_ap1_2017
_database_code_depnum_ccdc_archive 'CCDC 2010156'
loop_
_audit_author_name
_audit_author_address
'Katarzyna Kazimierczuk'
'Department of Inorganic Chemistry Faculty of Chemistry, Gdansk University of Technology, Poland'
_audit_update_record             
;
2020-06-16 deposited with the CCDC.	2020-07-31 downloaded from the CCDC.
;

#------------------ AUDIT DETAILS -------------------------------------------#

_audit_creation_date             2017-03-02
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C52 H124 Co2 N4 O12 S4 Si4, 4(C2 H3 N)'
_chemical_formula_sum            'C60 H136 Co2 N8 O12 S4 Si4'
_chemical_formula_weight         1520.22

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.4910(7)
_cell_length_b                   14.8834(10)
_cell_length_c                   15.4659(10)
_cell_angle_alpha                115.059(5)
_cell_angle_beta                 90.642(5)
_cell_angle_gamma                94.524(6)
_cell_volume                     2178.1(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    7438
_cell_measurement_theta_min      2.46
_cell_measurement_theta_max      29.47
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#
_exptl_crystal_description       plate
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.10
_exptl_crystal_density_diffrn    1.159
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             822
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-3 1 0 0.0590
3 -1 0 0.0690
0 2 -1 0.1610
0 -2 1 0.1220
0 0 1 0.0560
0 0 -1 0.0440

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.584
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   
;
        Numerical  absorption  correction was  performed
        after the  optimization of  the  crystal-shape
        description due to Herrendorf?s method
        [Herrendorf, 1994]
        Herrendorf,  W. (1994).HABITUS, a program for the
        optimization  of  the  crystal description for
 the numerical absorption correction by means of
        suitable, psi scanned reflections;dissertation
        1994,Karlsruhe;extension 1998,Gießen
;
_exptl_absorpt_correction_T_min  0.8863
_exptl_absorpt_correction_T_max  0.9519


#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#
_diffrn_source                   'GeniX Mo, 0.05 x 0.05 mm2 microfocus'
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'parabolic x-ray mirror'
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_type            STOE
_diffrn_detector_area_resol_mean 6.67
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'rotation method'
_diffrn_standards_number         0
_diffrn_reflns_av_R_equivalents  0.0712
_diffrn_reflns_av_unetI/netI     0.0914
_diffrn_reflns_number            15922
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.49
_diffrn_reflns_theta_max         25.499
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.987
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.987
_reflns_Friedel_coverage         0
_reflns_number_total             8003
_reflns_number_gt                5176
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       
;
        STOE  &  Cie  GmbH  (2015).X-Area 1.75
;
_computing_cell_refinement       
;
        STOE  &  Cie  GmbH  (2015).X-Area 1.75
;
_computing_data_reduction        
;
        STOE  &  Cie  GmbH  (2015).X-Area 1.75)
;
_computing_structure_refinement  'SHELXL-2016/4 (Sheldrick, 2016)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1179P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         8003
_refine_ls_number_parameters     427
_refine_ls_number_restraints     0
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.1025
_refine_ls_R_factor_gt           0.0558
_refine_ls_wR_factor_ref         0.2017
_refine_ls_wR_factor_gt          0.1428
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_restrained_S_all      1.048
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.563
_refine_diff_density_min         -0.517
_refine_diff_density_rms         0.119

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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
C1 C 0.2685(5) 0.6052(4) 0.6450(4) 0.0347(11) Uani 1 1 d . . . . .
C2 C 0.3665(6) 0.5368(4) 0.5849(4) 0.0401(13) Uani 1 1 d . . . . .
H2A H 0.346046 0.517194 0.516994 0.06 Uiso 1 1 calc R U . . .
H2B H 0.363987 0.477153 0.597049 0.06 Uiso 1 1 calc R U . . .
H2C H 0.452381 0.572153 0.602232 0.06 Uiso 1 1 calc R U . . .
C3 C 0.1339(6) 0.5592(5) 0.6078(5) 0.0521(16) Uani 1 1 d . . . . .
H3A H 0.072316 0.605672 0.64404 0.078 Uiso 1 1 calc R U . . .
H3B H 0.118331 0.497102 0.615293 0.078 Uiso 1 1 calc R U . . .
H3C H 0.123885 0.544946 0.540061 0.078 Uiso 1 1 calc R U . . .
C4 C 0.2887(7) 0.6259(5) 0.7501(4) 0.0515(16) Uani 1 1 d . . . . .
H4A H 0.374517 0.659513 0.773702 0.077 Uiso 1 1 calc R U . . .
H4B H 0.280319 0.562822 0.756251 0.077 Uiso 1 1 calc R U . . .
H4C H 0.224407 0.668556 0.787641 0.077 Uiso 1 1 calc R U . . .
C5 C 0.0869(6) 0.8867(4) 0.8349(4) 0.0411(13) Uani 1 1 d . . . . .
C6 C -0.0569(6) 0.8701(6) 0.8177(6) 0.070(2) Uani 1 1 d . . . . .
H6A H -0.080301 0.876827 0.759321 0.105 Uiso 1 1 calc R U . . .
H6B H -0.097154 0.91957 0.872057 0.105 Uiso 1 1 calc R U . . .
H6C H -0.086621 0.803034 0.810444 0.105 Uiso 1 1 calc R U . . .
C7 C 0.1276(9) 0.8695(6) 0.9213(5) 0.064(2) Uani 1 1 d . . . . .
H7A H 0.095132 0.802273 0.911833 0.096 Uiso 1 1 calc R U . . .
H7B H 0.092618 0.918624 0.978842 0.096 Uiso 1 1 calc R U . . .
H7C H 0.221278 0.876621 0.928634 0.096 Uiso 1 1 calc R U . . .
C8 C 0.1350(7) 0.9914(5) 0.8507(5) 0.0498(15) Uani 1 1 d . . . . .
H8A H 0.227395 1.002279 0.866083 0.075 Uiso 1 1 calc R U . . .
H8B H 0.091107 1.039584 0.903679 0.075 Uiso 1 1 calc R U . . .
H8C H 0.117496 1.000145 0.792457 0.075 Uiso 1 1 calc R U . . .
C9 C 0.5165(5) 0.8824(4) 0.8009(4) 0.0358(12) Uani 1 1 d . . . . .
C10 C 0.5662(7) 0.8617(6) 0.8841(5) 0.0565(17) Uani 1 1 d . . . . .
H10A H 0.514527 0.893405 0.939595 0.085 Uiso 1 1 calc R U . . .
H10B H 0.655786 0.888963 0.900869 0.085 Uiso 1 1 calc R U . . .
H10C H 0.559863 0.78971 0.86486 0.085 Uiso 1 1 calc R U . . .
C11 C 0.5332(7) 0.9934(5) 0.8282(4) 0.0490(15) Uani 1 1 d . . . . .
H11A H 0.498998 1.00652 0.77591 0.074 Uiso 1 1 calc R U . . .
H11B H 0.624439 1.016904 0.840491 0.074 Uiso 1 1 calc R U . . .
H11C H 0.487087 1.028598 0.886025 0.074 Uiso 1 1 calc R U . . .
C12 C 0.5816(5) 0.8234(5) 0.7106(4) 0.0432(13) Uani 1 1 d . . . . .
H12A H 0.562305 0.752107 0.692656 0.065 Uiso 1 1 calc R U . . .
H12B H 0.674302 0.840559 0.721072 0.065 Uiso 1 1 calc R U . . .
H12C H 0.550394 0.839238 0.659094 0.065 Uiso 1 1 calc R U . . .
C13 C 0.2424(5) 0.4640(4) 0.2170(4) 0.0367(12) Uani 1 1 d . . . . .
C14 C 0.2759(10) 0.4274(7) 0.2896(8) 0.099(4) Uani 1 1 d . . . . .
H14A H 0.368206 0.42146 0.290814 0.148 Uiso 1 1 calc R U . . .
H14B H 0.22933 0.362117 0.273141 0.148 Uiso 1 1 calc R U . . .
H14C H 0.252197 0.474623 0.352761 0.148 Uiso 1 1 calc R U . . .
C15 C 0.1020(6) 0.4793(6) 0.2178(7) 0.065(2) Uani 1 1 d . . . . .
H15A H 0.082601 0.52969 0.280659 0.097 Uiso 1 1 calc R U . . .
H15B H 0.051137 0.416352 0.204577 0.097 Uiso 1 1 calc R U . . .
H15C H 0.081023 0.501751 0.168674 0.097 Uiso 1 1 calc R U . . .
C16 C 0.2718(10) 0.3936(6) 0.1172(7) 0.094(3) Uani 1 1 d . . . . .
H16A H 0.243743 0.419261 0.071975 0.142 Uiso 1 1 calc R U . . .
H16B H 0.226692 0.327925 0.100975 0.142 Uiso 1 1 calc R U . . .
H16C H 0.364255 0.387955 0.11369 0.142 Uiso 1 1 calc R U . . .
C17 C 0.1678(7) 0.6792(4) 0.0860(4) 0.0477(16) Uani 1 1 d . . . . .
C18 C 0.0276(7) 0.6750(6) 0.1064(6) 0.067(2) Uani 1 1 d . . . . .
H18A H -0.008014 0.60535 0.081244 0.1 Uiso 1 1 calc R U . . .
H18B H -0.018115 0.709476 0.07559 0.1 Uiso 1 1 calc R U . . .
H18C H 0.017977 0.707524 0.175553 0.1 Uiso 1 1 calc R U . . .
C19 C 0.1869(9) 0.6236(6) -0.0197(5) 0.067(2) Uani 1 1 d . . . . .
H19A H 0.27851 0.626236 -0.031116 0.101 Uiso 1 1 calc R U . . .
H19B H 0.142363 0.654381 -0.05472 0.101 Uiso 1 1 calc R U . . .
H19C H 0.152163 0.553951 -0.04182 0.101 Uiso 1 1 calc R U . . .
C20 C 0.2270(8) 0.7871(5) 0.1221(5) 0.058(2) Uani 1 1 d . . . . .
H20A H 0.220291 0.821409 0.191462 0.087 Uiso 1 1 calc R U . . .
H20B H 0.181137 0.821412 0.091157 0.087 Uiso 1 1 calc R U . . .
H20C H 0.317302 0.787515 0.106654 0.087 Uiso 1 1 calc R U . . .
C21 C 0.5575(5) 0.6874(4) 0.1986(4) 0.0389(12) Uani 1 1 d . . . . .
C22 C 0.5304(8) 0.6041(6) 0.1009(5) 0.070(2) Uani 1 1 d . . . . .
H22A H 0.496417 0.543838 0.106846 0.104 Uiso 1 1 calc R U . . .
H22B H 0.609654 0.591486 0.066535 0.104 Uiso 1 1 calc R U . . .
H22C H 0.467263 0.622646 0.065635 0.104 Uiso 1 1 calc R U . . .
C23 C 0.6201(7) 0.7786(6) 0.1899(6) 0.0627(19) Uani 1 1 d . . . . .
H23A H 0.561374 0.800415 0.154461 0.094 Uiso 1 1 calc R U . . .
H23B H 0.699202 0.761849 0.155809 0.094 Uiso 1 1 calc R U . . .
H23C H 0.640026 0.83229 0.253856 0.094 Uiso 1 1 calc R U . . .
C24 C 0.6421(7) 0.6597(6) 0.2625(5) 0.0612(19) Uani 1 1 d . . . . .
H24A H 0.649968 0.713965 0.326986 0.092 Uiso 1 1 calc R U . . .
H24B H 0.727081 0.648365 0.236424 0.092 Uiso 1 1 calc R U . . .
H24C H 0.603533 0.598758 0.265098 0.092 Uiso 1 1 calc R U . . .
C25 C 0.5983(4) 0.9344(4) 0.4859(4) 0.0275(10) Uani 1 1 d . . . . .
H25A H 0.65833 0.956583 0.448386 0.033 Uiso 1 1 calc R U . . .
H25B H 0.634744 0.879961 0.495927 0.033 Uiso 1 1 calc R U . . .
C26 C 0.4178(5) 0.9797(4) 0.4185(4) 0.0301(11) Uani 1 1 d . . . . .
H26A H 0.333769 0.955593 0.383004 0.036 Uiso 1 1 calc R U . . .
H26B H 0.475757 1.002503 0.380344 0.036 Uiso 1 1 calc R U . . .
C27 C 0.8386(5) 0.7295(4) 0.5141(4) 0.0364(12) Uani 1 1 d . . . . .
C28 C 0.9754(6) 0.7402(5) 0.5328(5) 0.0526(16) Uani 1 1 d . . . . .
H28A H 1.017562 0.708863 0.472318 0.079 Uiso 1 1 calc R U . . .
H28B H 0.995742 0.707878 0.57417 0.079 Uiso 1 1 calc R U . . .
H28C H 1.00566 0.811089 0.564564 0.079 Uiso 1 1 calc R U . . .
C29 C 1.0328(8) 0.9706(6) 0.3714(7) 0.082(3) Uani 1 1 d . . . . .
C30 C 0.9250(8) 0.8984(6) 0.3597(8) 0.084(3) Uani 1 1 d . . . . .
H30A H 0.92186 0.884492 0.416241 0.126 Uiso 1 1 calc R U . . .
H30B H 0.934868 0.836654 0.302914 0.126 Uiso 1 1 calc R U . . .
H30C H 0.845442 0.925295 0.352199 0.126 Uiso 1 1 calc R U . . .
CO1 Co 0.34328(6) 0.80956(5) 0.47156(4) 0.02465(19) Uani 1 1 d . . . . .
N1 N 0.4363(4) 0.6907(3) 0.4630(3) 0.0315(9) Uani 1 1 d . . . . .
H1A H 0.416658 0.638517 0.405141 0.038 Uiso 1 1 calc R U . . .
H1B H 0.411376 0.67313 0.510252 0.038 Uiso 1 1 calc R U . . .
H1C H 0.522295 0.70767 0.469646 0.038 Uiso 1 1 calc R U . . .
N2 N 0.4715(4) 0.8972(3) 0.4323(3) 0.0272(9) Uani 1 1 d . . . . .
H2 H 0.494067 0.851143 0.366554 0.033 Uiso 1 1 calc R U . . .
N3 N 0.7320(5) 0.7204(4) 0.4983(4) 0.0540(14) Uani 1 1 d . . . . .
N4 N 1.1151(9) 1.0254(6) 0.3797(10) 0.135(5) Uani 1 1 d . . . . .
O1 O 0.2892(3) 0.6959(2) 0.6305(2) 0.0310(8) Uani 1 1 d . . . . .
O2 O 0.1379(3) 0.8126(3) 0.7509(2) 0.0319(8) Uani 1 1 d . . . . .
O3 O 0.3797(3) 0.8520(3) 0.7915(2) 0.0319(8) Uani 1 1 d . . . . .
O4 O 0.3234(3) 0.5552(3) 0.2421(3) 0.0336(8) Uani 1 1 d . . . . .
O5 O 0.2310(4) 0.6273(3) 0.1317(3) 0.0408(9) Uani 1 1 d . . . . .
O6 O 0.4401(3) 0.7185(3) 0.2494(2) 0.0336(8) Uani 1 1 d . . . . .
S1 S 0.28206(12) 0.89617(9) 0.62438(8) 0.0275(3) Uani 1 1 d . . . . .
S2 S 0.19059(12) 0.74997(10) 0.34658(9) 0.0332(3) Uani 1 1 d . . . . .
SI1 Si 0.27493(13) 0.81177(10) 0.70239(9) 0.0264(3) Uani 1 1 d . . . . .
SI2 Si 0.29725(14) 0.65947(10) 0.23650(10) 0.0300(3) Uani 1 1 d . . . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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
C1 O1 1.460(6) . ?
C1 C3 1.513(8) . ?
C1 C4 1.529(8) . ?
C1 C2 1.531(8) . ?
C2 H2A 0.98 . ?
C2 H2B 0.98 . ?
C2 H2C 0.98 . ?
C3 H3A 0.98 . ?
C3 H3B 0.98 . ?
C3 H3C 0.98 . ?
C4 H4A 0.98 . ?
C4 H4B 0.98 . ?
C4 H4C 0.98 . ?
C5 O2 1.444(6) . ?
C5 C6 1.512(9) . ?
C5 C8 1.515(8) . ?
C5 C7 1.524(9) . ?
C6 H6A 0.98 . ?
C6 H6B 0.98 . ?
C6 H6C 0.98 . ?
C7 H7A 0.98 . ?
C7 H7B 0.98 . ?
C7 H7C 0.98 . ?
C8 H8A 0.98 . ?
C8 H8B 0.98 . ?
C8 H8C 0.98 . ?
C9 O3 1.457(6) . ?
C9 C12 1.505(8) . ?
C9 C11 1.517(8) . ?
C9 C10 1.539(8) . ?
C10 H10A 0.98 . ?
C10 H10B 0.98 . ?
C10 H10C 0.98 . ?
C11 H11A 0.98 . ?
C11 H11B 0.98 . ?
C11 H11C 0.98 . ?
C12 H12A 0.98 . ?
C12 H12B 0.98 . ?
C12 H12C 0.98 . ?
C13 O4 1.443(6) . ?
C13 C14 1.491(8) . ?
C13 C16 1.505(10) . ?
C13 C15 1.507(9) . ?
C14 H14A 0.98 . ?
C14 H14B 0.98 . ?
C14 H14C 0.98 . ?
C15 H15A 0.98 . ?
C15 H15B 0.98 . ?
C15 H15C 0.98 . ?
C16 H16A 0.98 . ?
C16 H16B 0.98 . ?
C16 H16C 0.98 . ?
C17 O5 1.439(7) . ?
C17 C18 1.509(11) . ?
C17 C19 1.512(9) . ?
C17 C20 1.533(8) . ?
C18 H18A 0.98 . ?
C18 H18B 0.98 . ?
C18 H18C 0.98 . ?
C19 H19A 0.98 . ?
C19 H19B 0.98 . ?
C19 H19C 0.98 . ?
C20 H20A 0.98 . ?
C20 H20B 0.98 . ?
C20 H20C 0.98 . ?
C21 O6 1.468(7) . ?
C21 C22 1.499(9) . ?
C21 C23 1.518(9) . ?
C21 C24 1.523(8) . ?
C22 H22A 0.98 . ?
C22 H22B 0.98 . ?
C22 H22C 0.98 . ?
C23 H23A 0.98 . ?
C23 H23B 0.98 . ?
C23 H23C 0.98 . ?
C24 H24A 0.98 . ?
C24 H24B 0.98 . ?
C24 H24C 0.98 . ?
C25 N2 1.495(6) . ?
C25 C26 1.512(7) 2_676 ?
C25 H25A 0.99 . ?
C25 H25B 0.99 . ?
C26 N2 1.482(6) . ?
C26 C25 1.512(7) 2_676 ?
C26 H26A 0.99 . ?
C26 H26B 0.99 . ?
C27 N3 1.127(7) . ?
C27 C28 1.444(8) . ?
C28 H28A 0.98 . ?
C28 H28B 0.98 . ?
C28 H28C 0.98 . ?
C29 N4 1.107(12) . ?
C29 C30 1.451(13) . ?
C30 H30A 0.98 . ?
C30 H30B 0.98 . ?
C30 H30C 0.98 . ?
CO1 N1 2.043(4) . ?
CO1 N2 2.072(4) . ?
CO1 S1 2.2900(14) . ?
CO1 S2 2.3115(13) . ?
N1 H1A 0.91 . ?
N1 H1B 0.91 . ?
N1 H1C 0.91 . ?
N2 H2 1 . ?
O1 SI1 1.629(4) . ?
O2 SI1 1.627(4) . ?
O3 SI1 1.621(3) . ?
O4 SI2 1.634(4) . ?
O5 SI2 1.614(4) . ?
O6 SI2 1.641(4) . ?
S1 SI1 2.0761(17) . ?
S2 SI2 2.074(2) . ?

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
O1 C1 C3 107.9(4) . . ?
O1 C1 C4 111.9(4) . . ?
C3 C1 C4 110.9(5) . . ?
O1 C1 C2 105.4(4) . . ?
C3 C1 C2 110.3(5) . . ?
C4 C1 C2 110.2(5) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
O2 C5 C6 105.7(5) . . ?
O2 C5 C8 111.7(5) . . ?
C6 C5 C8 110.6(6) . . ?
O2 C5 C7 108.5(5) . . ?
C6 C5 C7 111.0(6) . . ?
C8 C5 C7 109.3(6) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C5 C8 H8A 109.5 . . ?
C5 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C5 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
O3 C9 C12 111.3(4) . . ?
O3 C9 C11 107.9(5) . . ?
C12 C9 C11 112.2(5) . . ?
O3 C9 C10 104.5(5) . . ?
C12 C9 C10 110.9(5) . . ?
C11 C9 C10 109.7(5) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
O4 C13 C14 105.5(4) . . ?
O4 C13 C16 107.4(5) . . ?
C14 C13 C16 112.8(8) . . ?
O4 C13 C15 112.6(5) . . ?
C14 C13 C15 110.4(7) . . ?
C16 C13 C15 108.3(6) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
O5 C17 C18 107.7(5) . . ?
O5 C17 C19 106.1(6) . . ?
C18 C17 C19 110.9(5) . . ?
O5 C17 C20 110.9(4) . . ?
C18 C17 C20 111.3(6) . . ?
C19 C17 C20 109.8(6) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O6 C21 C22 112.2(5) . . ?
O6 C21 C23 106.0(5) . . ?
C22 C21 C23 109.6(6) . . ?
O6 C21 C24 106.3(5) . . ?
C22 C21 C24 112.7(6) . . ?
C23 C21 C24 109.8(6) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N2 C25 C26 109.8(4) . 2_676 ?
N2 C25 H25A 109.7 . . ?
C26 C25 H25A 109.7 2_676 . ?
N2 C25 H25B 109.7 . . ?
C26 C25 H25B 109.7 2_676 . ?
H25A C25 H25B 108.2 . . ?
N2 C26 C25 110.4(4) . 2_676 ?
N2 C26 H26A 109.6 . . ?
C25 C26 H26A 109.6 2_676 . ?
N2 C26 H26B 109.6 . . ?
C25 C26 H26B 109.6 2_676 . ?
H26A C26 H26B 108.1 . . ?
N3 C27 C28 179.1(8) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N4 C29 C30 179.6(15) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N1 CO1 N2 106.45(17) . . ?
N1 CO1 S1 109.91(13) . . ?
N2 CO1 S1 111.04(12) . . ?
N1 CO1 S2 106.89(13) . . ?
N2 CO1 S2 102.31(11) . . ?
S1 CO1 S2 119.34(5) . . ?
CO1 N1 H1A 109.5 . . ?
CO1 N1 H1B 109.5 . . ?
H1A N1 H1B 109.5 . . ?
CO1 N1 H1C 109.5 . . ?
H1A N1 H1C 109.5 . . ?
H1B N1 H1C 109.5 . . ?
C26 N2 C25 109.1(4) . . ?
C26 N2 CO1 115.7(3) . . ?
C25 N2 CO1 118.8(3) . . ?
C26 N2 H2 103.7 . . ?
C25 N2 H2 103.7 . . ?
CO1 N2 H2 103.7 . . ?
C1 O1 SI1 130.9(3) . . ?
C5 O2 SI1 131.3(3) . . ?
C9 O3 SI1 133.2(3) . . ?
C13 O4 SI2 131.5(3) . . ?
C17 O5 SI2 134.4(4) . . ?
C21 O6 SI2 131.4(3) . . ?
SI1 S1 CO1 112.69(7) . . ?
SI2 S2 CO1 100.24(6) . . ?
O3 SI1 O2 104.44(19) . . ?
O3 SI1 O1 111.26(19) . . ?
O2 SI1 O1 106.00(19) . . ?
O3 SI1 S1 113.73(14) . . ?
O2 SI1 S1 112.01(14) . . ?
O1 SI1 S1 109.08(14) . . ?
O5 SI2 O4 105.51(19) . . ?
O5 SI2 O6 112.4(2) . . ?
O4 SI2 O6 104.5(2) . . ?
O5 SI2 S2 113.43(18) . . ?
O4 SI2 S2 113.50(16) . . ?
O6 SI2 S2 107.23(15) . . ?

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
N2 H2 O6 1 2.07 2.941(5) 144.8 .
N1 H1B O1 0.91 2.19 3.007(6) 148.7 .
N1 H1A O4 0.91 2.44 3.292(5) 155.7 .


# END of CIF

####################################################################### 
# 
# 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_ap6_2017
_database_code_depnum_ccdc_archive 'CCDC 2010160'
loop_
_audit_author_name
_audit_author_address
'Katarzyna Kazimierczuk'
'Department of Inorganic Chemistry Faculty of Chemistry, Gdansk University of Technology, Poland'
_audit_update_record             
;
2020-06-16 deposited with the CCDC.	2020-07-31 downloaded from the CCDC.
;

#------------------ AUDIT DETAILS -------------------------------------------#

_audit_creation_date             2019-08-07
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic


#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#
_chemical_formula_moiety         'C34 H70 Co N4 O6 S2 Si2'
_chemical_formula_sum            'C34 H70 Co N4 O6 S2 Si2'
_chemical_formula_weight         810.17

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2/c'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_Int_Tables_number      15
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   16.320(4)
_cell_length_b                   9.3357(17)
_cell_length_c                   28.884(8)
_cell_angle_alpha                90
_cell_angle_beta                 94.68(2)
_cell_angle_gamma                90
_cell_volume                     4386.1(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    656
_cell_measurement_theta_min      2.48
_cell_measurement_theta_max      18.41
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#
_exptl_crystal_description       plate
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_exptl_crystal_density_diffrn    1.227
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1748

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.584
_exptl_absorpt_correction_type   none

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'GeniX Mo, 0.05 x 0.05 mm2 microfocus'
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'parabolic x-ray mirror'
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_type            STOE
_diffrn_detector_area_resol_mean 6.67
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'rotation method'
_diffrn_standards_number         0

_diffrn_reflns_av_unetI/netI     0.0358
_diffrn_reflns_number            16424
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         2.504
_diffrn_reflns_theta_max         25.499
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.935
_diffrn_measured_fraction_theta_max 0.935
_diffrn_reflns_Laue_measured_fraction_full 0.935
_diffrn_reflns_Laue_measured_fraction_max 0.935
_diffrn_reflns_point_group_measured_fraction_full 0.935
_diffrn_reflns_point_group_measured_fraction_max 0.935
_reflns_Friedel_coverage         0
_reflns_number_total             16424
_reflns_number_gt                13044
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_special_details          
;
 Refined as a 2-component 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)+(0.0903P)²+46.6101P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         16424
_refine_ls_number_parameters     233
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0967
_refine_ls_R_factor_gt           0.0781
_refine_ls_wR_factor_ref         0.2378
_refine_ls_wR_factor_gt          0.2245
_refine_ls_goodness_of_fit_ref   1.118
_refine_ls_restrained_S_all      1.118
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.554
_refine_diff_density_min         -0.538
_refine_diff_density_rms         0.109

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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
C1 C 0.5301(5) 0.5917(8) 0.6223(3) 0.0371(17) Uani 1 1 d . . . . .
C2 C 0.4893(5) 0.7056(8) 0.6501(4) 0.049(2) Uani 1 1 d . . . . .
H2A H 0.502181 0.688079 0.683325 0.074 Uiso 1 1 calc R U . . .
H2B H 0.429594 0.701799 0.642837 0.074 Uiso 1 1 calc R U . . .
H2C H 0.509703 0.800331 0.642013 0.074 Uiso 1 1 calc R U . . .
C3 C 0.6229(5) 0.6188(9) 0.6261(4) 0.055(3) Uani 1 1 d . . . . .
H3A H 0.650537 0.540414 0.611018 0.082 Uiso 1 1 calc R U . . .
H3B H 0.643265 0.623804 0.658916 0.082 Uiso 1 1 calc R U . . .
H3C H 0.63431 0.70948 0.61078 0.082 Uiso 1 1 calc R U . . .
C4 C 0.4944(6) 0.5932(11) 0.5719(3) 0.055(2) Uani 1 1 d . . . . .
H4A H 0.49976 0.689444 0.558921 0.082 Uiso 1 1 calc R U . . .
H4B H 0.436113 0.566583 0.570413 0.082 Uiso 1 1 calc R U . . .
H4C H 0.524177 0.524496 0.553854 0.082 Uiso 1 1 calc R U . . .
C5 C 0.6601(4) 0.1925(9) 0.5823(3) 0.0333(16) Uani 1 1 d . . . . .
C6 C 0.7518(4) 0.2056(9) 0.5966(3) 0.0415(19) Uani 1 1 d . . . . .
H6A H 0.782857 0.151863 0.574677 0.062 Uiso 1 1 calc R U . . .
H6B H 0.763546 0.166693 0.627901 0.062 Uiso 1 1 calc R U . . .
H6C H 0.767912 0.306695 0.596226 0.062 Uiso 1 1 calc R U . . .
C7 C 0.6415(5) 0.2503(12) 0.5332(3) 0.052(2) Uani 1 1 d . . . . .
H7A H 0.663175 0.347865 0.531331 0.077 Uiso 1 1 calc R U . . .
H7B H 0.581921 0.251429 0.525451 0.077 Uiso 1 1 calc R U . . .
H7C H 0.667527 0.188697 0.511108 0.077 Uiso 1 1 calc R U . . .
C8 C 0.6335(5) 0.0386(9) 0.5866(3) 0.0424(19) Uani 1 1 d . . . . .
H8A H 0.578263 0.026437 0.571096 0.064 Uiso 1 1 calc R U . . .
H8B H 0.632983 0.013335 0.619471 0.064 Uiso 1 1 calc R U . . .
H8C H 0.672089 -0.023977 0.571887 0.064 Uiso 1 1 calc R U . . .
C9 C 0.3890(4) 0.2025(9) 0.5681(3) 0.0370(17) Uani 1 1 d . . . . .
C10 C 0.3723(5) 0.2434(12) 0.5169(3) 0.055(2) Uani 1 1 d . . . . .
H10A H 0.373274 0.347958 0.51377 0.083 Uiso 1 1 calc R U . . .
H10B H 0.318305 0.207082 0.505043 0.083 Uiso 1 1 calc R U . . .
H10C H 0.414839 0.201472 0.498948 0.083 Uiso 1 1 calc R U . . .
C11 C 0.3842(5) 0.0424(10) 0.5740(4) 0.057(3) Uani 1 1 d . . . . .
H11A H 0.32801 0.009887 0.565151 0.086 Uiso 1 1 calc R U . . .
H11B H 0.399336 0.017419 0.606528 0.086 Uiso 1 1 calc R U . . .
H11C H 0.4222 -0.004212 0.554151 0.086 Uiso 1 1 calc R U . . .
C12 C 0.3295(5) 0.2796(10) 0.5976(3) 0.048(2) Uani 1 1 d . . . . .
H12A H 0.341313 0.252549 0.63028 0.072 Uiso 1 1 calc R U . . .
H12B H 0.272983 0.252472 0.587263 0.072 Uiso 1 1 calc R U . . .
H12C H 0.336071 0.383374 0.594358 0.072 Uiso 1 1 calc R U . . .
C13 C 0.6488(5) 0.4714(8) 0.7936(3) 0.0371(17) Uani 1 1 d . . . . .
H13 H 0.624518 0.491426 0.821736 0.045 Uiso 1 1 calc R U . . .
C14 C 0.7264(4) 0.5063(8) 0.7847(3) 0.0354(17) Uani 1 1 d . . . . .
H14 H 0.766049 0.554782 0.804911 0.042 Uiso 1 1 calc R U . . .
C15 C 0.6670(4) 0.3967(9) 0.7250(3) 0.0368(17) Uani 1 1 d . . . . .
H15 H 0.658615 0.353636 0.695239 0.044 Uiso 1 1 calc R U . . .
C16 C 0.8121(5) 0.4689(11) 0.7170(3) 0.046(2) Uani 1 1 d . . . . .
H16A H 0.830241 0.570068 0.71673 0.055 Uiso 1 1 calc R U . . .
H16B H 0.800963 0.437186 0.684376 0.055 Uiso 1 1 calc R U . . .
C17 C 0.8794(5) 0.3778(10) 0.7407(4) 0.052(2) Uani 1 1 d . . . . .
H17A H 0.888435 0.405945 0.773429 0.077 Uiso 1 1 calc R U . . .
H17B H 0.930258 0.391585 0.725425 0.077 Uiso 1 1 calc R U . . .
H17C H 0.863256 0.276756 0.738724 0.077 Uiso 1 1 calc R U . . .
Co1 Co 0.5 0.30279(14) 0.75 0.0281(3) Uani 1 2 d S T P . .
N1 N 0.6102(3) 0.4021(6) 0.7555(2) 0.0294(13) Uani 1 1 d . . . . .
N2 N 0.7363(4) 0.4581(7) 0.7410(2) 0.0345(14) Uani 1 1 d . . . . .
O1 O 0.5123(3) 0.4561(5) 0.64409(17) 0.0286(10) Uani 1 1 d . . . . .
O2 O 0.6211(3) 0.2826(5) 0.61428(17) 0.0288(10) Uani 1 1 d . . . . .
O3 O 0.4715(3) 0.2491(5) 0.58031(17) 0.0304(11) Uani 1 1 d . . . . .
S1 S 0.50350(11) 0.15822(18) 0.68398(6) 0.0319(4) Uani 1 1 d . . . . .
Si1 Si 0.52551(11) 0.2900(2) 0.62828(7) 0.0257(4) Uani 1 1 d . . . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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
C1 O1 1.455(8) . ?
C1 C2 1.519(11) . ?
C1 C4 1.523(12) . ?
C1 C3 1.530(10) . ?
C2 H2A 0.98 . ?
C2 H2B 0.98 . ?
C2 H2C 0.98 . ?
C3 H3A 0.98 . ?
C3 H3B 0.98 . ?
C3 H3C 0.98 . ?
C4 H4A 0.98 . ?
C4 H4B 0.98 . ?
C4 H4C 0.98 . ?
C5 O2 1.436(9) . ?
C5 C8 1.509(11) . ?
C5 C6 1.524(10) . ?
C5 C7 1.526(11) . ?
C6 H6A 0.98 . ?
C6 H6B 0.98 . ?
C6 H6C 0.98 . ?
C7 H7A 0.98 . ?
C7 H7B 0.98 . ?
C7 H7C 0.98 . ?
C8 H8A 0.98 . ?
C8 H8B 0.98 . ?
C8 H8C 0.98 . ?
C9 O3 1.432(8) . ?
C9 C11 1.507(12) . ?
C9 C12 1.524(11) . ?
C9 C10 1.531(12) . ?
C10 H10A 0.98 . ?
C10 H10B 0.98 . ?
C10 H10C 0.98 . ?
C11 H11A 0.98 . ?
C11 H11B 0.98 . ?
C11 H11C 0.98 . ?
C12 H12A 0.98 . ?
C12 H12B 0.98 . ?
C12 H12C 0.98 . ?
C13 C14 1.352(11) . ?
C13 N1 1.384(10) . ?
C13 H13 0.95 . ?
C14 N2 1.362(10) . ?
C14 H14 0.95 . ?
C15 N2 1.317(10) . ?
C15 N1 1.330(10) . ?
C15 H15 0.95 . ?
C16 N2 1.471(9) . ?
C16 C17 1.509(12) . ?
C16 H16A 0.99 . ?
C16 H16B 0.99 . ?
C17 H17A 0.98 . ?
C17 H17B 0.98 . ?
C17 H17C 0.98 . ?
Co1 N1 2.018(6) . ?
Co1 N1 2.018(6) 2_656 ?
Co1 S1 2.341(2) . ?
Co1 S1 2.341(2) 2_656 ?
O1 Si1 1.636(5) . ?
O2 Si1 1.645(5) . ?
O3 Si1 1.626(5) . ?
S1 Si1 2.080(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
O1 C1 C2 105.5(6) . . ?
O1 C1 C4 110.3(7) . . ?
C2 C1 C4 110.4(7) . . ?
O1 C1 C3 110.1(6) . . ?
C2 C1 C3 108.7(7) . . ?
C4 C1 C3 111.6(8) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
O2 C5 C8 111.1(6) . . ?
O2 C5 C6 104.9(6) . . ?
C8 C5 C6 109.7(7) . . ?
O2 C5 C7 109.0(6) . . ?
C8 C5 C7 112.1(7) . . ?
C6 C5 C7 109.8(7) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C5 C8 H8A 109.5 . . ?
C5 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C5 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
O3 C9 C11 109.2(6) . . ?
O3 C9 C12 110.3(6) . . ?
C11 C9 C12 111.3(8) . . ?
O3 C9 C10 104.6(6) . . ?
C11 C9 C10 110.5(8) . . ?
C12 C9 C10 110.7(7) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 N1 109.5(7) . . ?
C14 C13 H13 125.3 . . ?
N1 C13 H13 125.3 . . ?
C13 C14 N2 106.3(7) . . ?
C13 C14 H14 126.9 . . ?
N2 C14 H14 126.9 . . ?
N2 C15 N1 112.1(7) . . ?
N2 C15 H15 123.9 . . ?
N1 C15 H15 123.9 . . ?
N2 C16 C17 110.9(7) . . ?
N2 C16 H16A 109.5 . . ?
C17 C16 H16A 109.5 . . ?
N2 C16 H16B 109.5 . . ?
C17 C16 H16B 109.5 . . ?
H16A C16 H16B 108.1 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N1 Co1 N1 125.3(3) . 2_656 ?
N1 Co1 S1 104.37(18) . . ?
N1 Co1 S1 106.37(18) 2_656 . ?
N1 Co1 S1 106.37(18) . 2_656 ?
N1 Co1 S1 104.37(18) 2_656 2_656 ?
S1 Co1 S1 109.57(10) . 2_656 ?
C15 N1 C13 104.3(6) . . ?
C15 N1 Co1 126.5(5) . . ?
C13 N1 Co1 128.5(5) . . ?
C15 N2 C14 107.8(6) . . ?
C15 N2 C16 126.5(7) . . ?
C14 N2 C16 125.7(6) . . ?
C1 O1 Si1 132.0(5) . . ?
C5 O2 Si1 131.4(5) . . ?
C9 O3 Si1 135.7(5) . . ?
Si1 S1 Co1 107.85(9) . . ?
O3 Si1 O1 112.7(3) . . ?
O3 Si1 O2 103.9(3) . . ?
O1 Si1 O2 104.9(3) . . ?
O3 Si1 S1 113.9(2) . . ?
O1 Si1 S1 108.0(2) . . ?
O2 Si1 S1 113.1(2) . . ?

# start Validation Reply Form
_vrf_PLAT029_I                   
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low . 0.935 Why?
RESPONSE: The crystal studied exhibits non-merohedral twinning. The twin law 
corresponds to a 180 degree rotation of [100].
;
# end Validation Reply Form
# END of CIF
####################################################################### 
# 
# 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_ap2_2017
_database_code_depnum_ccdc_archive 'CCDC 2010158'
loop_
_audit_author_name
_audit_author_address
'Katarzyna Kazimierczuk'
'Department of Inorganic Chemistry Faculty of Chemistry, Gdansk University of Technology, Poland'
_audit_update_record             
;
2020-06-16 deposited with the CCDC.	2020-07-31 downloaded from the CCDC.
;

#------------------ AUDIT DETAILS -------------------------------------------#

_audit_creation_date             2017-05-15
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C34 H76 Co N2 O6 S2 Si2'
_chemical_formula_sum            'C34 H76 Co N2 O6 S2 Si2'
_chemical_formula_weight         788.19

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'I 2/a'
_symmetry_space_group_name_Hall  '-I 2ya'
_symmetry_Int_Tables_number      15
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   33.4655(11)
_cell_length_b                   10.0373(2)
_cell_length_c                   27.9753(8)
_cell_angle_alpha                90
_cell_angle_beta                 107.496(3)
_cell_angle_gamma                90
_cell_volume                     8962.3(5)
_cell_formula_units_Z            8
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    14533
_cell_measurement_theta_min      2.63
_cell_measurement_theta_max      29.53
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       plate
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.51
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.22
_exptl_crystal_density_diffrn    1.168
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3432
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 0 0 0.1250
-1 0 0 0.0920
-2 -2 1 0.2760
2 2 -1 0.2390
0 0 1 0.1410
0 0 -1 0.1470
1 0 -1 0.1270
-1 0 1 0.1440

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.568
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   
;
        Numerical  absorption  correction was  performed
        after the  optimization of  the  crystal-shape
        description due to Herrendorf?s method
        [Herrendorf, 1994]
        Herrendorf,  W. (1994).HABITUS, a program for the
        optimization  of  the  crystal description for
 the numerical absorption correction by means of
        suitable, psi scanned reflections;dissertation
        1994,Karlsruhe;extension 1998,Gießen
;
_exptl_absorpt_correction_T_min  0.7918
_exptl_absorpt_correction_T_max  0.8975

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'GeniX Mo, 0.05 x 0.05 mm2 microfocus'
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'parabolic x-ray mirror'
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_type            STOE
_diffrn_detector_area_resol_mean 6.67
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'rotation method'
_diffrn_standards_number         0
_diffrn_reflns_av_R_equivalents  0.0217
_diffrn_reflns_av_unetI/netI     0.0151
_diffrn_reflns_number            32937
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         2.504
_diffrn_reflns_theta_max         25.5
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_reflns_Friedel_coverage         0
_reflns_number_total             8322
_reflns_number_gt                7723
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       
;
        STOE  &  Cie  GmbH  (2015).X-Area 1.75
;
_computing_cell_refinement       
;
        STOE  &  Cie  GmbH  (2015).X-Area 1.75
;
_computing_data_reduction        
;
        STOE  &  Cie  GmbH  (2015).X-Area 1.75)
;
_computing_structure_refinement  'SHELXL-2016/4 (Sheldrick, 2016)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0349P)²+8.8370P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         8322
_refine_ls_number_parameters     442
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0284
_refine_ls_R_factor_gt           0.0258
_refine_ls_wR_factor_ref         0.0685
_refine_ls_wR_factor_gt          0.0659
_refine_ls_goodness_of_fit_ref   1.06
_refine_ls_restrained_S_all      1.06
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.382
_refine_diff_density_min         -0.276
_refine_diff_density_rms         0.048

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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
C1 C 0.45012(4) 0.23136(14) 0.88373(5) 0.0209(3) Uani 1 1 d . . . . .
C2 C 0.43879(6) 0.13032(17) 0.84157(6) 0.0366(4) Uani 1 1 d . . . . .
H2A H 0.413601 0.081622 0.8423 0.055 Uiso 1 1 calc R U . . .
H2B H 0.462025 0.067554 0.845764 0.055 Uiso 1 1 calc R U . . .
H2C H 0.433418 0.176423 0.809373 0.055 Uiso 1 1 calc R U . . .
C3 C 0.48879(5) 0.30944(17) 0.88336(7) 0.0319(4) Uani 1 1 d . . . . .
H3A H 0.483223 0.358114 0.851663 0.048 Uiso 1 1 calc R U . . .
H3B H 0.512246 0.247939 0.886867 0.048 Uiso 1 1 calc R U . . .
H3C H 0.495919 0.372765 0.91132 0.048 Uiso 1 1 calc R U . . .
C4 C 0.45716(5) 0.16119(17) 0.93390(6) 0.0322(4) Uani 1 1 d . . . . .
H4A H 0.46401 0.227289 0.960934 0.048 Uiso 1 1 calc R U . . .
H4B H 0.480361 0.097826 0.939123 0.048 Uiso 1 1 calc R U . . .
H4C H 0.431639 0.11333 0.933909 0.048 Uiso 1 1 calc R U . . .
C5 C 0.43456(5) 0.65235(16) 0.91610(5) 0.0251(3) Uani 1 1 d . . . . .
C6 C 0.47543(6) 0.7272(2) 0.92395(7) 0.0431(5) Uani 1 1 d . . . . .
H6A H 0.498026 0.663549 0.925621 0.065 Uiso 1 1 calc R U . . .
H6B H 0.481948 0.777605 0.955355 0.065 Uiso 1 1 calc R U . . .
H6C H 0.472724 0.788688 0.895949 0.065 Uiso 1 1 calc R U . . .
C7 C 0.43857(6) 0.55390(18) 0.95867(6) 0.0353(4) Uani 1 1 d . . . . .
H7A H 0.411985 0.50647 0.953317 0.053 Uiso 1 1 calc R U . . .
H7B H 0.445456 0.602122 0.99058 0.053 Uiso 1 1 calc R U . . .
H7C H 0.460844 0.489732 0.959534 0.053 Uiso 1 1 calc R U . . .
C8 C 0.39932(6) 0.75015(18) 0.91271(6) 0.0360(4) Uani 1 1 d . . . . .
H8A H 0.397877 0.814512 0.885901 0.054 Uiso 1 1 calc R U . . .
H8B H 0.40458 0.797369 0.944669 0.054 Uiso 1 1 calc R U . . .
H8C H 0.372716 0.701805 0.905368 0.054 Uiso 1 1 calc R U . . .
C9 C 0.31729(4) 0.40773(15) 0.85696(6) 0.0234(3) Uani 1 1 d . . . . .
C10 C 0.30296(6) 0.3269(2) 0.80937(8) 0.0504(5) Uani 1 1 d . . . . .
H10A H 0.297043 0.386564 0.780355 0.076 Uiso 1 1 calc R U . . .
H10B H 0.277494 0.277615 0.808636 0.076 Uiso 1 1 calc R U . . .
H10C H 0.325027 0.263905 0.808205 0.076 Uiso 1 1 calc R U . . .
C11 C 0.28394(5) 0.50814(18) 0.85861(7) 0.0353(4) Uani 1 1 d . . . . .
H11A H 0.293818 0.561719 0.889186 0.053 Uiso 1 1 calc R U . . .
H11B H 0.258233 0.461131 0.858455 0.053 Uiso 1 1 calc R U . . .
H11C H 0.278184 0.566523 0.829237 0.053 Uiso 1 1 calc R U . . .
C12 C 0.32750(6) 0.3211(2) 0.90344(9) 0.0552(6) Uani 1 1 d . . . . .
H12A H 0.348827 0.255461 0.902158 0.083 Uiso 1 1 calc R U . . .
H12B H 0.302114 0.274903 0.904938 0.083 Uiso 1 1 calc R U . . .
H12C H 0.338181 0.377023 0.933295 0.083 Uiso 1 1 calc R U . . .
C13 C 0.38705(4) 0.44073(14) 0.54025(5) 0.0198(3) Uani 1 1 d . . . . .
C14 C 0.35405(5) 0.47838(16) 0.49131(5) 0.0269(3) Uani 1 1 d . . . . .
H14A H 0.328503 0.426576 0.487775 0.04 Uiso 1 1 calc R U . . .
H14B H 0.364755 0.459132 0.46306 0.04 Uiso 1 1 calc R U . . .
H14C H 0.347701 0.573624 0.49166 0.04 Uiso 1 1 calc R U . . .
C15 C 0.39500(5) 0.29125(15) 0.54112(6) 0.0269(3) Uani 1 1 d . . . . .
H15A H 0.416201 0.267151 0.572561 0.04 Uiso 1 1 calc R U . . .
H15B H 0.405009 0.2669 0.512774 0.04 Uiso 1 1 calc R U . . .
H15C H 0.3689 0.243484 0.538578 0.04 Uiso 1 1 calc R U . . .
C16 C 0.42748(5) 0.51781(16) 0.54679(5) 0.0247(3) Uani 1 1 d . . . . .
H16A H 0.421617 0.613619 0.545576 0.037 Uiso 1 1 calc R U . . .
H16B H 0.43925 0.494204 0.519792 0.037 Uiso 1 1 calc R U . . .
H16C H 0.447624 0.495279 0.579204 0.037 Uiso 1 1 calc R U . . .
C17 C 0.34269(5) 0.85081(16) 0.55954(6) 0.0292(3) Uani 1 1 d . . . . .
C18 C 0.31435(7) 0.8738(2) 0.50666(7) 0.0528(5) Uani 1 1 d . . . . .
H18A H 0.328076 0.84054 0.482615 0.079 Uiso 1 1 calc R U . . .
H18B H 0.30882 0.969363 0.501252 0.079 Uiso 1 1 calc R U . . .
H18C H 0.287849 0.826357 0.501913 0.079 Uiso 1 1 calc R U . . .
C19 C 0.32289(11) 0.9009(2) 0.59744(10) 0.0856(11) Uani 1 1 d . . . . .
H19A H 0.296143 0.855185 0.59294 0.128 Uiso 1 1 calc R U . . .
H19B H 0.317985 0.997029 0.592961 0.128 Uiso 1 1 calc R U . . .
H19C H 0.341581 0.883463 0.631236 0.128 Uiso 1 1 calc R U . . .
C20 C 0.38483(8) 0.9148(2) 0.56542(10) 0.0666(7) Uani 1 1 d . . . . .
H20A H 0.403911 0.8942 0.598712 0.1 Uiso 1 1 calc R U . . .
H20B H 0.38138 1.011593 0.561668 0.1 Uiso 1 1 calc R U . . .
H20C H 0.396492 0.880157 0.539693 0.1 Uiso 1 1 calc R U . . .
C21 C 0.29417(4) 0.49304(17) 0.62612(6) 0.0277(3) Uani 1 1 d . . . . .
C22 C 0.27042(5) 0.5064(2) 0.57068(6) 0.0418(4) Uani 1 1 d . . . . .
H22A H 0.263023 0.600045 0.562793 0.063 Uiso 1 1 calc R U . . .
H22B H 0.244821 0.452623 0.562837 0.063 Uiso 1 1 calc R U . . .
H22C H 0.288107 0.475175 0.550691 0.063 Uiso 1 1 calc R U . . .
C23 C 0.30768(6) 0.35006(18) 0.63950(7) 0.0398(4) Uani 1 1 d . . . . .
H23A H 0.325271 0.320123 0.619199 0.06 Uiso 1 1 calc R U . . .
H23B H 0.282848 0.292983 0.632838 0.06 Uiso 1 1 calc R U . . .
H23C H 0.323644 0.34473 0.675103 0.06 Uiso 1 1 calc R U . . .
C24 C 0.26768(6) 0.5441(2) 0.65780(8) 0.0458(5) Uani 1 1 d . . . . .
H24A H 0.283227 0.534004 0.693385 0.069 Uiso 1 1 calc R U . . .
H24B H 0.241602 0.492793 0.650159 0.069 Uiso 1 1 calc R U . . .
H24C H 0.26113 0.638386 0.650306 0.069 Uiso 1 1 calc R U . . .
C25 C 0.49495(4) 0.56291(14) 0.78110(5) 0.0200(3) Uani 1 1 d . . . . .
H25A H 0.4975 0.569628 0.746827 0.024 Uiso 1 1 calc R U . . .
H25B H 0.482718 0.474762 0.784269 0.024 Uiso 1 1 calc R U . . .
C26 C 0.53840(4) 0.57217(16) 0.81892(5) 0.0248(3) Uani 1 1 d . . . . .
H26A H 0.53635 0.55985 0.853217 0.03 Uiso 1 1 calc R U . . .
H26B H 0.556451 0.500608 0.812415 0.03 Uiso 1 1 calc R U . . .
C27 C 0.55780(4) 0.70700(18) 0.81506(6) 0.0293(3) Uani 1 1 d . . . . .
H27A H 0.585179 0.714726 0.841295 0.035 Uiso 1 1 calc R U . . .
H27B H 0.562603 0.715575 0.781959 0.035 Uiso 1 1 calc R U . . .
C28 C 0.52882(5) 0.81714(16) 0.82150(6) 0.0285(3) Uani 1 1 d . . . . .
H28A H 0.540394 0.904419 0.815804 0.034 Uiso 1 1 calc R U . . .
H28B H 0.527294 0.815807 0.856292 0.034 Uiso 1 1 calc R U . . .
C29 C 0.48480(5) 0.80122(14) 0.78505(6) 0.0249(3) Uani 1 1 d . . . . .
H29A H 0.466412 0.870786 0.79218 0.03 Uiso 1 1 calc R U . . .
H29B H 0.485943 0.815333 0.750456 0.03 Uiso 1 1 calc R U . . .
C30 C 0.37465(5) 0.90550(14) 0.74077(6) 0.0246(3) Uani 1 1 d . . . . .
H30A H 0.388898 0.92174 0.715 0.03 Uiso 1 1 calc R U . . .
H30B H 0.395451 0.919725 0.774003 0.03 Uiso 1 1 calc R U . . .
C31 C 0.33949(5) 1.00618(15) 0.73388(6) 0.0289(3) Uani 1 1 d . . . . .
H31A H 0.32036 1.000567 0.699214 0.035 Uiso 1 1 calc R U . . .
H31B H 0.351357 1.097263 0.739145 0.035 Uiso 1 1 calc R U . . .
C32 C 0.31512(5) 0.97953(15) 0.77080(6) 0.0282(3) Uani 1 1 d . . . . .
H32A H 0.290608 1.039788 0.763623 0.034 Uiso 1 1 calc R U . . .
H32B H 0.33318 0.997611 0.805324 0.034 Uiso 1 1 calc R U . . .
C33 C 0.30041(5) 0.83548(15) 0.76676(6) 0.0273(3) Uani 1 1 d . . . . .
H33A H 0.286659 0.81757 0.792878 0.033 Uiso 1 1 calc R U . . .
H33B H 0.279435 0.821202 0.733657 0.033 Uiso 1 1 calc R U . . .
C34 C 0.33649(4) 0.73872(14) 0.77295(5) 0.0212(3) Uani 1 1 d . . . . .
H34A H 0.355645 0.74537 0.807564 0.025 Uiso 1 1 calc R U . . .
H34B H 0.325328 0.646725 0.767971 0.025 Uiso 1 1 calc R U . . .
CO1 Co 0.40714(2) 0.62788(2) 0.73945(2) 0.01403(6) Uani 1 1 d . . . . .
N1 N 0.46625(3) 0.66877(11) 0.78809(4) 0.0158(2) Uani 1 1 d . . . . .
H1 H 0.464365 0.659201 0.822932 0.019 Uiso 1 1 calc R U . . .
N2 N 0.36037(3) 0.76479(11) 0.73714(4) 0.0170(2) Uani 1 1 d . . . . .
H2 H 0.339686 0.755629 0.703054 0.02 Uiso 1 1 calc R U . . .
O1 O 0.41496(3) 0.31848(10) 0.87889(3) 0.0187(2) Uani 1 1 d . . . . .
O2 O 0.42696(3) 0.58371(10) 0.86816(3) 0.0194(2) Uani 1 1 d . . . . .
O3 O 0.35361(3) 0.48571(9) 0.85800(3) 0.0188(2) Uani 1 1 d . . . . .
O4 O 0.37100(3) 0.46578(10) 0.58193(3) 0.0192(2) Uani 1 1 d . . . . .
O5 O 0.34863(3) 0.70970(10) 0.56418(3) 0.0210(2) Uani 1 1 d . . . . .
O6 O 0.33120(3) 0.57692(10) 0.63951(3) 0.0210(2) Uani 1 1 d . . . . .
S1 S 0.39230(2) 0.42711(3) 0.77083(2) 0.01675(8) Uani 1 1 d . . . . .
S2 S 0.42013(2) 0.66686(3) 0.66435(2) 0.01645(8) Uani 1 1 d . . . . .
SI1 Si 0.39741(2) 0.45249(4) 0.84635(2) 0.01499(8) Uani 1 1 d . . . . .
SI2 Si 0.36590(2) 0.60434(4) 0.61013(2) 0.01544(8) Uani 1 1 d . . . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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
C1 O1 1.4396(16) . ?
C1 C2 1.515(2) . ?
C1 C3 1.516(2) . ?
C1 C4 1.5241(19) . ?
C2 H2A 0.98 . ?
C2 H2B 0.98 . ?
C2 H2C 0.98 . ?
C3 H3A 0.98 . ?
C3 H3B 0.98 . ?
C3 H3C 0.98 . ?
C4 H4A 0.98 . ?
C4 H4B 0.98 . ?
C4 H4C 0.98 . ?
C5 O2 1.4604(16) . ?
C5 C8 1.515(2) . ?
C5 C6 1.517(2) . ?
C5 C7 1.522(2) . ?
C6 H6A 0.98 . ?
C6 H6B 0.98 . ?
C6 H6C 0.98 . ?
C7 H7A 0.98 . ?
C7 H7B 0.98 . ?
C7 H7C 0.98 . ?
C8 H8A 0.98 . ?
C8 H8B 0.98 . ?
C8 H8C 0.98 . ?
C9 O3 1.4387(17) . ?
C9 C10 1.509(2) . ?
C9 C11 1.515(2) . ?
C9 C12 1.515(2) . ?
C10 H10A 0.98 . ?
C10 H10B 0.98 . ?
C10 H10C 0.98 . ?
C11 H11A 0.98 . ?
C11 H11B 0.98 . ?
C11 H11C 0.98 . ?
C12 H12A 0.98 . ?
C12 H12B 0.98 . ?
C12 H12C 0.98 . ?
C13 O4 1.4451(16) . ?
C13 C16 1.5211(19) . ?
C13 C15 1.523(2) . ?
C13 C14 1.5257(19) . ?
C14 H14A 0.98 . ?
C14 H14B 0.98 . ?
C14 H14C 0.98 . ?
C15 H15A 0.98 . ?
C15 H15B 0.98 . ?
C15 H15C 0.98 . ?
C16 H16A 0.98 . ?
C16 H16B 0.98 . ?
C16 H16C 0.98 . ?
C17 O5 1.4307(18) . ?
C17 C19 1.496(3) . ?
C17 C20 1.513(3) . ?
C17 C18 1.516(2) . ?
C18 H18A 0.98 . ?
C18 H18B 0.98 . ?
C18 H18C 0.98 . ?
C19 H19A 0.98 . ?
C19 H19B 0.98 . ?
C19 H19C 0.98 . ?
C20 H20A 0.98 . ?
C20 H20B 0.98 . ?
C20 H20C 0.98 . ?
C21 O6 1.4509(17) . ?
C21 C23 1.517(3) . ?
C21 C24 1.519(2) . ?
C21 C22 1.521(2) . ?
C22 H22A 0.98 . ?
C22 H22B 0.98 . ?
C22 H22C 0.98 . ?
C23 H23A 0.98 . ?
C23 H23B 0.98 . ?
C23 H23C 0.98 . ?
C24 H24A 0.98 . ?
C24 H24B 0.98 . ?
C24 H24C 0.98 . ?
C25 N1 1.4842(17) . ?
C25 C26 1.5224(19) . ?
C25 H25A 0.99 . ?
C25 H25B 0.99 . ?
C26 C27 1.519(2) . ?
C26 H26A 0.99 . ?
C26 H26B 0.99 . ?
C27 C28 1.517(2) . ?
C27 H27A 0.99 . ?
C27 H27B 0.99 . ?
C28 C29 1.5270(19) . ?
C28 H28A 0.99 . ?
C28 H28B 0.99 . ?
C29 N1 1.4805(17) . ?
C29 H29A 0.99 . ?
C29 H29B 0.99 . ?
C30 N2 1.4847(18) . ?
C30 C31 1.519(2) . ?
C30 H30A 0.99 . ?
C30 H30B 0.99 . ?
C31 C32 1.520(2) . ?
C31 H31A 0.99 . ?
C31 H31B 0.99 . ?
C32 C33 1.521(2) . ?
C32 H32A 0.99 . ?
C32 H32B 0.99 . ?
C33 C34 1.5183(19) . ?
C33 H33A 0.99 . ?
C33 H33B 0.99 . ?
C34 N2 1.4807(17) . ?
C34 H34A 0.99 . ?
C34 H34B 0.99 . ?
CO1 N2 2.0692(11) . ?
CO1 N1 2.0772(11) . ?
CO1 S2 2.3033(4) . ?
CO1 S1 2.3109(4) . ?
N1 H1 1 . ?
N2 H2 1 . ?
O1 SI1 1.6314(10) . ?
O2 SI1 1.6498(10) . ?
O3 SI1 1.6291(10) . ?
O4 SI2 1.6329(10) . ?
O5 SI2 1.6304(10) . ?
O6 SI2 1.6352(10) . ?
S1 SI1 2.0834(5) . ?
S2 SI2 2.0816(5) . ?

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
O1 C1 C2 109.11(12) . . ?
O1 C1 C3 111.15(12) . . ?
C2 C1 C3 110.82(13) . . ?
O1 C1 C4 105.24(11) . . ?
C2 C1 C4 109.93(13) . . ?
C3 C1 C4 110.45(13) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
O2 C5 C8 109.31(12) . . ?
O2 C5 C6 105.49(12) . . ?
C8 C5 C6 109.83(15) . . ?
O2 C5 C7 111.24(12) . . ?
C8 C5 C7 110.69(14) . . ?
C6 C5 C7 110.15(14) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C5 C8 H8A 109.5 . . ?
C5 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C5 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
O3 C9 C10 110.66(12) . . ?
O3 C9 C11 105.25(12) . . ?
C10 C9 C11 110.06(14) . . ?
O3 C9 C12 108.87(13) . . ?
C10 C9 C12 112.24(17) . . ?
C11 C9 C12 109.51(14) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
O4 C13 C16 110.34(11) . . ?
O4 C13 C15 105.31(11) . . ?
C16 C13 C15 110.77(12) . . ?
O4 C13 C14 109.66(11) . . ?
C16 C13 C14 111.08(12) . . ?
C15 C13 C14 109.52(12) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
O5 C17 C19 110.36(14) . . ?
O5 C17 C20 108.11(14) . . ?
C19 C17 C20 112.1(2) . . ?
O5 C17 C18 105.56(14) . . ?
C19 C17 C18 111.11(18) . . ?
C20 C17 C18 109.30(17) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O6 C21 C23 108.50(12) . . ?
O6 C21 C24 104.86(13) . . ?
C23 C21 C24 110.97(15) . . ?
O6 C21 C22 110.85(13) . . ?
C23 C21 C22 111.14(15) . . ?
C24 C21 C22 110.33(15) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N1 C25 C26 112.66(11) . . ?
N1 C25 H25A 109.1 . . ?
C26 C25 H25A 109.1 . . ?
N1 C25 H25B 109.1 . . ?
C26 C25 H25B 109.1 . . ?
H25A C25 H25B 107.8 . . ?
C27 C26 C25 110.14(12) . . ?
C27 C26 H26A 109.6 . . ?
C25 C26 H26A 109.6 . . ?
C27 C26 H26B 109.6 . . ?
C25 C26 H26B 109.6 . . ?
H26A C26 H26B 108.1 . . ?
C28 C27 C26 109.80(12) . . ?
C28 C27 H27A 109.7 . . ?
C26 C27 H27A 109.7 . . ?
C28 C27 H27B 109.7 . . ?
C26 C27 H27B 109.7 . . ?
H27A C27 H27B 108.2 . . ?
C27 C28 C29 111.55(13) . . ?
C27 C28 H28A 109.3 . . ?
C29 C28 H28A 109.3 . . ?
C27 C28 H28B 109.3 . . ?
C29 C28 H28B 109.3 . . ?
H28A C28 H28B 108 . . ?
N1 C29 C28 113.11(12) . . ?
N1 C29 H29A 109 . . ?
C28 C29 H29A 109 . . ?
N1 C29 H29B 109 . . ?
C28 C29 H29B 109 . . ?
H29A C29 H29B 107.8 . . ?
N2 C30 C31 113.77(12) . . ?
N2 C30 H30A 108.8 . . ?
C31 C30 H30A 108.8 . . ?
N2 C30 H30B 108.8 . . ?
C31 C30 H30B 108.8 . . ?
H30A C30 H30B 107.7 . . ?
C30 C31 C32 110.50(13) . . ?
C30 C31 H31A 109.6 . . ?
C32 C31 H31A 109.6 . . ?
C30 C31 H31B 109.5 . . ?
C32 C31 H31B 109.5 . . ?
H31A C31 H31B 108.1 . . ?
C31 C32 C33 110.17(12) . . ?
C31 C32 H32A 109.6 . . ?
C33 C32 H32A 109.6 . . ?
C31 C32 H32B 109.6 . . ?
C33 C32 H32B 109.6 . . ?
H32A C32 H32B 108.1 . . ?
C34 C33 C32 111.79(12) . . ?
C34 C33 H33A 109.3 . . ?
C32 C33 H33A 109.3 . . ?
C34 C33 H33B 109.3 . . ?
C32 C33 H33B 109.3 . . ?
H33A C33 H33B 107.9 . . ?
N2 C34 C33 112.48(12) . . ?
N2 C34 H34A 109.1 . . ?
C33 C34 H34A 109.1 . . ?
N2 C34 H34B 109.1 . . ?
C33 C34 H34B 109.1 . . ?
H34A C34 H34B 107.8 . . ?
N2 CO1 N1 116.85(4) . . ?
N2 CO1 S2 101.95(3) . . ?
N1 CO1 S2 99.22(3) . . ?
N2 CO1 S1 110.13(3) . . ?
N1 CO1 S1 101.22(3) . . ?
S2 CO1 S1 128.000(14) . . ?
C29 N1 C25 109.64(11) . . ?
C29 N1 CO1 118.22(8) . . ?
C25 N1 CO1 107.38(8) . . ?
C29 N1 H1 107 . . ?
C25 N1 H1 107 . . ?
CO1 N1 H1 107 . . ?
C34 N2 C30 110.49(11) . . ?
C34 N2 CO1 114.75(8) . . ?
C30 N2 CO1 113.87(8) . . ?
C34 N2 H2 105.6 . . ?
C30 N2 H2 105.6 . . ?
CO1 N2 H2 105.6 . . ?
C1 O1 SI1 134.44(8) . . ?
C5 O2 SI1 129.48(9) . . ?
C9 O3 SI1 133.65(9) . . ?
C13 O4 SI2 131.01(9) . . ?
C17 O5 SI2 136.08(9) . . ?
C21 O6 SI2 130.41(9) . . ?
SI1 S1 CO1 108.485(17) . . ?
SI2 S2 CO1 104.548(17) . . ?
O3 SI1 O1 104.58(5) . . ?
O3 SI1 O2 103.76(5) . . ?
O1 SI1 O2 112.14(5) . . ?
O3 SI1 S1 115.05(4) . . ?
O1 SI1 S1 111.79(4) . . ?
O2 SI1 S1 109.27(4) . . ?
O5 SI2 O4 103.61(5) . . ?
O5 SI2 O6 111.62(5) . . ?
O4 SI2 O6 107.01(5) . . ?
O5 SI2 S2 113.81(4) . . ?
O4 SI2 S2 114.45(4) . . ?
O6 SI2 S2 106.25(4) . . ?

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
N1 C25 C26 C27 -58.41(15) . . . . ?
C25 C26 C27 C28 55.46(16) . . . . ?
C26 C27 C28 C29 -53.77(16) . . . . ?
C27 C28 C29 N1 54.43(17) . . . . ?
N2 C30 C31 C32 55.17(18) . . . . ?
C30 C31 C32 C33 -53.52(17) . . . . ?
C31 C32 C33 C34 54.30(17) . . . . ?
C32 C33 C34 N2 -55.31(17) . . . . ?
C28 C29 N1 C25 -54.63(16) . . . . ?
C28 C29 N1 CO1 -178.10(10) . . . . ?
C26 C25 N1 C29 56.97(15) . . . . ?
C26 C25 N1 CO1 -173.40(9) . . . . ?
C33 C34 N2 C30 54.23(15) . . . . ?
C33 C34 N2 CO1 -175.38(9) . . . . ?
C31 C30 N2 C34 -54.90(16) . . . . ?
C31 C30 N2 CO1 174.25(10) . . . . ?
C2 C1 O1 SI1 -83.58(16) . . . . ?
C3 C1 O1 SI1 38.92(18) . . . . ?
C4 C1 O1 SI1 158.50(11) . . . . ?
C8 C5 O2 SI1 -83.31(15) . . . . ?
C6 C5 O2 SI1 158.65(12) . . . . ?
C7 C5 O2 SI1 39.23(18) . . . . ?
C10 C9 O3 SI1 -46.77(19) . . . . ?
C11 C9 O3 SI1 -165.64(10) . . . . ?
C12 C9 O3 SI1 77.04(18) . . . . ?
C16 C13 O4 SI2 44.92(16) . . . . ?
C15 C13 O4 SI2 164.49(9) . . . . ?
C14 C13 O4 SI2 -77.74(14) . . . . ?
C19 C17 O5 SI2 -44.5(2) . . . . ?
C20 C17 O5 SI2 78.45(19) . . . . ?
C18 C17 O5 SI2 -164.67(13) . . . . ?
C23 C21 O6 SI2 79.92(15) . . . . ?
C24 C21 O6 SI2 -161.44(12) . . . . ?
C22 C21 O6 SI2 -42.38(19) . . . . ?
C9 O3 SI1 O1 -49.91(13) . . . . ?
C9 O3 SI1 O2 -167.59(11) . . . . ?
C9 O3 SI1 S1 73.10(12) . . . . ?
C1 O1 SI1 O3 175.43(12) . . . . ?
C1 O1 SI1 O2 -72.78(13) . . . . ?
C1 O1 SI1 S1 50.32(13) . . . . ?
C5 O2 SI1 O3 46.85(12) . . . . ?
C5 O2 SI1 O1 -65.44(13) . . . . ?
C5 O2 SI1 S1 170.04(11) . . . . ?
C17 O5 SI2 O4 -168.96(14) . . . . ?
C17 O5 SI2 O6 76.21(15) . . . . ?
C17 O5 SI2 S2 -44.05(15) . . . . ?
C13 O4 SI2 O5 41.64(12) . . . . ?
C13 O4 SI2 O6 159.71(11) . . . . ?
C13 O4 SI2 S2 -82.86(11) . . . . ?
C21 O6 SI2 O5 78.69(13) . . . . ?
C21 O6 SI2 O4 -34.01(14) . . . . ?
C21 O6 SI2 S2 -156.70(12) . . . . ?

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
N1 H1 O2 1 2.17 3.0407(14) 145 .
N2 H2 O6 1 2.48 3.2196(15) 130.3 .


# END of CIF
