# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_darkowal_3_sqd
_database_code_depnum_ccdc_archive 'CCDC 1894270'
loop_
_audit_author_name
_audit_author_address
'Anna Dolega'
;GdaDsk University of Technology
Poland
;
_audit_update_record             
;
2019-01-29 deposited with the CCDC.	2019-12-09 downloaded from the CCDC.
;

_audit_creation_date             2017-11-29T21:35:36-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

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

_chemical_formula_moiety         '3(C34 H66 Co N4 O6 S2 Si2), 2(H2 O), C H4 O'
_chemical_formula_sum            'C103 H206 Co3 N12 O21 S6 Si6'
_chemical_formula_weight         2486.48

#----------------------------------------------------------------------------#
#                   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                   15.779(6)
_cell_length_b                   21.493(5)
_cell_length_c                   22.043(6)
_cell_angle_alpha                70.174(19)
_cell_angle_beta                 79.49(3)
_cell_angle_gamma                82.11(3)
_cell_volume                     6891(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    5335
_cell_measurement_theta_min      2.2
_cell_measurement_theta_max      29.28

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

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.253
_exptl_crystal_size_mid          0.243
_exptl_crystal_size_min          0.233
_exptl_crystal_density_diffrn    1.198
_exptl_crystal_F_000             2674
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-12 3 -10 0.137
-4 8 21 0.114
17 -3 18 0.116
3 -10 -29 0.13
1 9 7 0.108
5 1 -12 0.091
-5 -16 -3 0.101
-5 1 14 0.131
20 -11 -4 0.121
-7 0 -12 0.133
-23 14 8 0.153
5 6 27 0.132
6 17 2 0.13


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

_exptl_absorpt_coefficient_mu    0.561
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   
;
STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens, "The Evaluation of Absorption and Extinction in Single-Crystal
        Structure Analysis", published in
        F. R. Ahmed (Editor), "Crystallographic Computing",
        Munksgaard, Copenhagen (1970), 255 - 270
;
_exptl_absorpt_correction_T_min  0.8752
_exptl_absorpt_correction_T_max  0.928

#----------------------------------------------------------------------------#
#                   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_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_reflns_av_R_equivalents  0.0469
_diffrn_reflns_av_unetI/netI     0.0784
_diffrn_reflns_number            53380
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         1.943
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.983
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.983
_reflns_Friedel_coverage         0
_reflns_number_total             26627
_reflns_number_gt                16022
_reflns_threshold_expression     'I > 2σ(I)'

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

_computing_data_collection       'STOE X-AREA'
_computing_cell_refinement       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'

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

_atom_sites_solution_hydrogens   mixed

#----------------------------------------------------------------------------#
#                   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)+(0.0544P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_number_reflns         26627
_refine_ls_number_parameters     1431
_refine_ls_number_restraints     5
_refine_ls_R_factor_all          0.0827
_refine_ls_R_factor_gt           0.0449
_refine_ls_wR_factor_ref         0.1048
_refine_ls_wR_factor_gt          0.0949
_refine_ls_goodness_of_fit_ref   0.85
_refine_ls_restrained_S_all      0.85
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.036
_refine_diff_density_min         -0.448
_refine_diff_density_rms         0.08

#----------------------------------------------------------------------------#
#                   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
C65 C 0.37542(19) 0.03980(17) 1.13983(16) 0.0319(8) Uani 1 1 d . . . . .
H65 H 0.409 0.0757 1.1202 0.038 Uiso 1 1 calc R . . . .
C66 C 0.3819(2) -0.00959(18) 1.11336(15) 0.0347(8) Uani 1 1 d . . . . .
H66 H 0.4211 -0.0079 1.0759 0.042 Uiso 1 1 calc R . . . .
C68 C 0.27204(18) -0.06123(16) 1.19519(15) 0.0256(6) Uani 1 1 d . . . . .
H68 H 0.236 -0.0957 1.2134 0.031 Uiso 1 1 calc R . . . .
C67 C 0.3312(2) -0.06177(17) 1.14127(16) 0.0329(7) Uani 1 1 d . . . . .
H67 H 0.3367 -0.0965 1.1243 0.039 Uiso 1 1 calc R . . . .
C44 C -0.2088(2) -0.0922(2) 1.26345(19) 0.0425(9) Uani 1 1 d . . . . .
H44A H -0.1754 -0.1271 1.2495 0.064 Uiso 1 1 calc GR . . . .
H44B H -0.2214 -0.0554 1.226 0.064 Uiso 1 1 calc GR . . . .
H44C H -0.2618 -0.1083 1.2896 0.064 Uiso 1 1 calc GR . . . .
C36 C -0.0091(2) 0.07397(16) 1.12917(18) 0.0382(8) Uani 1 1 d . . . . .
H36A H 0.0297 0.0951 1.1433 0.057 Uiso 1 1 calc GR . . . .
H36B H -0.0594 0.0639 1.1615 0.057 Uiso 1 1 calc GR . . . .
H36C H -0.0262 0.1032 1.0888 0.057 Uiso 1 1 calc GR . . . .
C59 C 0.01533(17) 0.07251(14) 1.32713(14) 0.0215(6) Uani 1 1 d . . . . .
C60 C -0.02956(19) 0.13496(15) 1.32331(15) 0.0287(7) Uani 1 1 d . . . . .
H60 H -0.0762 0.1387 1.3548 0.034 Uiso 1 1 calc R . . . .
C48 C 0.2527(2) -0.21783(16) 1.43713(15) 0.0306(7) Uani 1 1 d . . . . .
H48A H 0.204 -0.1914 1.4182 0.046 Uiso 1 1 calc GR . . . .
H48B H 0.2597 -0.2066 1.4744 0.046 Uiso 1 1 calc GR . . . .
H48C H 0.243 -0.264 1.4503 0.046 Uiso 1 1 calc GR . . . .
C40 C -0.0223(2) -0.22746(18) 1.18068(18) 0.0397(9) Uani 1 1 d . . . . .
H40A H -0.0294 -0.1938 1.1398 0.06 Uiso 1 1 calc GR . . . .
H40B H -0.0776 -0.2351 1.2073 0.06 Uiso 1 1 calc GR . . . .
H40C H 0.0033 -0.2678 1.173 0.06 Uiso 1 1 calc GR . . . .
C43 C -0.15759(18) -0.06993(16) 1.30331(15) 0.0258(7) Uani 1 1 d . . . . .
C49 C 0.3255(2) -0.22306(16) 1.32814(16) 0.0336(8) Uani 1 1 d . . . . .
H49A H 0.3239 -0.2703 1.3405 0.05 Uiso 1 1 calc GR . . . .
H49B H 0.3743 -0.2092 1.2952 0.05 Uiso 1 1 calc GR . . . .
H49C H 0.2732 -0.2015 1.3113 0.05 Uiso 1 1 calc GR . . . .
C41 C 0.1215(2) -0.18624(17) 1.17189(17) 0.0337(8) Uani 1 1 d . . . . .
H41A H 0.1505 -0.2243 1.1612 0.051 Uiso 1 1 calc GR . . . .
H41B H 0.1573 -0.1715 1.1943 0.051 Uiso 1 1 calc GR . . . .
H41C H 0.1107 -0.1513 1.1326 0.051 Uiso 1 1 calc GR . . . .
C35 C 0.0357(2) 0.01061(15) 1.11956(15) 0.0283(7) Uani 1 1 d . . . . .
C45 C -0.1389(2) -0.1260(2) 1.36389(17) 0.0445(9) Uani 1 1 d . . . . .
H45A H -0.1923 -0.1392 1.3915 0.067 Uiso 1 1 calc GR . . . .
H45B H -0.1037 -0.1115 1.3869 0.067 Uiso 1 1 calc GR . . . .
H45C H -0.1089 -0.163 1.3518 0.067 Uiso 1 1 calc GR . . . .
C61 C -0.0042(2) 0.18939(16) 1.27350(17) 0.0340(8) Uani 1 1 d . . . . .
H61 H -0.0325 0.2309 1.271 0.041 Uiso 1 1 calc R . . . .
C50 C 0.4137(2) -0.24122(16) 1.41719(19) 0.0390(8) Uani 1 1 d . . . . .
H50A H 0.4199 -0.2269 1.4528 0.059 Uiso 1 1 calc GR . . . .
H50B H 0.4639 -0.2318 1.3846 0.059 Uiso 1 1 calc GR . . . .
H50C H 0.4077 -0.2881 1.4328 0.059 Uiso 1 1 calc GR . . . .
C52 C 0.3666(2) -0.02015(17) 1.50663(16) 0.0337(8) Uani 1 1 d . . . . .
H52A H 0.3281 0.0077 1.4775 0.051 Uiso 1 1 calc GR . . . .
H52B H 0.4253 -0.0156 1.4853 0.051 Uiso 1 1 calc GR . . . .
H52C H 0.3594 -0.0071 1.545 0.051 Uiso 1 1 calc GR . . . .
C37 C 0.1180(2) 0.02413(19) 1.07040(17) 0.0429(9) Uani 1 1 d . . . . .
H37A H 0.1042 0.0555 1.0299 0.064 Uiso 1 1 calc GR . . . .
H37B H 0.1437 -0.0165 1.0635 0.064 Uiso 1 1 calc GR . . . .
H37C H 0.158 0.042 1.0869 0.064 Uiso 1 1 calc GR . . . .
C56 C 0.5349(2) 0.03121(16) 1.30640(17) 0.0336(8) Uani 1 1 d . . . . .
H56A H 0.5291 0.0479 1.3423 0.05 Uiso 1 1 calc GR . . . .
H56B H 0.5029 0.0611 1.2735 0.05 Uiso 1 1 calc GR . . . .
H56C H 0.5948 0.0275 1.2884 0.05 Uiso 1 1 calc GR . . . .
C57 C 0.54471(18) -0.08395(16) 1.38551(15) 0.0274(7) Uani 1 1 d . . . . .
H57A H 0.6052 -0.0901 1.3702 0.041 Uiso 1 1 calc GR . . . .
H57B H 0.52 -0.1259 1.4009 0.041 Uiso 1 1 calc GR . . . .
H57C H 0.5373 -0.0656 1.4204 0.041 Uiso 1 1 calc GR . . . .
C39 C 0.0364(2) -0.20479(15) 1.21543(15) 0.0256(7) Uani 1 1 d . . . . .
C58 C 0.51010(19) -0.06473(18) 1.27379(16) 0.0320(8) Uani 1 1 d . . . . .
H58A H 0.4795 -0.035 1.2399 0.048 Uiso 1 1 calc GR . . . .
H58B H 0.487 -0.1073 1.2891 0.048 Uiso 1 1 calc GR . . . .
H58C H 0.5703 -0.0694 1.2569 0.048 Uiso 1 1 calc GR . . . .
C53 C 0.2541(2) -0.10005(17) 1.56210(15) 0.0314(7) Uani 1 1 d . . . . .
H53A H 0.2499 -0.0916 1.6026 0.047 Uiso 1 1 calc GR . . . .
H53B H 0.2399 -0.1445 1.5705 0.047 Uiso 1 1 calc GR . . . .
H53C H 0.2144 -0.0693 1.5359 0.047 Uiso 1 1 calc GR . . . .
C46 C -0.2056(2) -0.0107(2) 1.3204(2) 0.0469(10) Uani 1 1 d . . . . .
H46A H -0.219 0.0236 1.2813 0.07 Uiso 1 1 calc GR . . . .
H46B H -0.17 0.0059 1.3416 0.07 Uiso 1 1 calc GR . . . .
H46C H -0.2582 -0.0238 1.3491 0.07 Uiso 1 1 calc GR . . . .
C62 C 0.0652(2) 0.18268(15) 1.22574(16) 0.0331(7) Uani 1 1 d . . . . .
H62 H 0.0831 0.2193 1.1907 0.04 Uiso 1 1 calc R . . . .
C64 C 0.31687(18) 0.03594(15) 1.19776(15) 0.0249(6) Uani 1 1 d . . . . .
C42 C 0.0520(3) -0.25890(16) 1.27869(17) 0.0418(9) Uani 1 1 d . . . . .
H42A H -0.0023 -0.2689 1.3063 0.063 Uiso 1 1 calc GR . . . .
H42B H 0.0886 -0.244 1.3004 0.063 Uiso 1 1 calc GR . . . .
H42C H 0.0794 -0.298 1.2694 0.063 Uiso 1 1 calc GR . . . .
C54 C 0.4096(2) -0.1382(2) 1.56804(17) 0.0429(9) Uani 1 1 d . . . . .
H54A H 0.4672 -0.1339 1.5446 0.064 Uiso 1 1 calc GR . . . .
H54B H 0.3952 -0.1831 1.5792 0.064 Uiso 1 1 calc GR . . . .
H54C H 0.4063 -0.1271 1.6072 0.064 Uiso 1 1 calc GR . . . .
C63 C 0.10571(19) 0.12081(15) 1.23206(15) 0.0267(7) Uani 1 1 d . . . . .
H63 H 0.1512 0.1162 1.2001 0.032 Uiso 1 1 calc R . . . .
C38 C -0.0252(2) -0.02363(17) 1.09720(16) 0.0344(8) Uani 1 1 d . . . . .
H38A H -0.0752 -0.0344 1.1298 0.052 Uiso 1 1 calc GR . . . .
H38B H 0.0041 -0.0636 1.0907 0.052 Uiso 1 1 calc GR . . . .
H38C H -0.0429 0.0055 1.057 0.052 Uiso 1 1 calc GR . . . .
C47 C 0.33329(18) -0.20437(14) 1.38745(15) 0.0232(6) Uani 1 1 d . . . . .
C55 C 0.49970(17) -0.03681(14) 1.33010(14) 0.0207(6) Uani 1 1 d . . . . .
C51 C 0.34645(19) -0.09168(15) 1.52579(14) 0.0235(6) Uani 1 1 d . . . . .
Co2 Co 0.16477(2) -0.01985(2) 1.29888(2) 0.01522(8) Uani 1 1 d . . . . .
N5 N 0.08307(14) 0.06578(11) 1.28253(11) 0.0192(5) Uani 1 1 d . . . . .
N7 N 0.26353(14) -0.01335(12) 1.22303(11) 0.0200(5) Uani 1 1 d . . . . .
N8 N 0.31072(16) 0.08092(13) 1.22883(13) 0.0301(6) Uani 1 1 d . . . . .
H8D H 0.2737 0.0775 1.2634 0.036 Uiso 1 1 calc R . . . .
H8E H 0.3438 0.1131 1.2141 0.036 Uiso 1 1 calc R . . . .
N6 N -0.00879(15) 0.01681(13) 1.37688(12) 0.0261(6) Uani 1 1 d . . . . .
H6D H 0.0201 -0.0173 1.3686 0.031 Uiso 1 1 d GR . . . .
H6E H 0.0025 0.0182 1.4132 0.031 Uiso 1 1 d GR . . . .
O10 O 0.34509(12) -0.13397(9) 1.36199(9) 0.0196(4) Uani 1 1 d . . . . .
O7 O 0.06485(12) -0.03211(10) 1.18011(9) 0.0216(4) Uani 1 1 d . . . . .
O12 O 0.40838(11) -0.02445(9) 1.35207(9) 0.0173(4) Uani 1 1 d . . . . .
O8 O -0.01069(12) -0.14833(10) 1.23057(10) 0.0218(4) Uani 1 1 d . . . . .
O11 O 0.35422(12) -0.11232(9) 1.46941(9) 0.0196(4) Uani 1 1 d . . . . .
O9 O -0.07837(11) -0.04560(10) 1.26226(10) 0.0219(4) Uani 1 1 d . . . . .
S3 S 0.09282(4) -0.11181(3) 1.31778(3) 0.01841(14) Uani 1 1 d . . . . .
S4 S 0.21716(4) -0.01855(4) 1.38939(3) 0.02075(15) Uani 1 1 d . . . . .
Si4 Si 0.33625(4) -0.07595(4) 1.39470(4) 0.01423(15) Uani 1 1 d . . . . .
Si3 Si 0.01410(5) -0.08402(4) 1.24456(4) 0.01624(16) Uani 1 1 d . . . . .
C6 C 0.9101(2) 0.57216(16) 1.26818(18) 0.0347(8) Uani 1 1 d . . . . .
H6A H 0.8612 0.5584 1.3011 0.052 Uiso 1 1 calc GR . . . .
H6B H 0.9025 0.564 1.2294 0.052 Uiso 1 1 calc GR . . . .
H6C H 0.9148 0.6187 1.2587 0.052 Uiso 1 1 calc GR . . . .
C31 C 0.9840(2) 0.23525(19) 1.50812(18) 0.0414(9) Uani 1 1 d . . . . .
H31 H 0.9595 0.195 1.5204 0.05 Uiso 1 1 calc R . . . .
C21 C 1.2883(2) 0.32603(16) 1.56011(16) 0.0320(7) Uani 1 1 d . . . . .
C25 C 1.2958(2) 0.22979(18) 1.31497(18) 0.0380(8) Uani 1 1 d . . . . .
C18A C 1.5335(5) 0.3272(4) 1.3683(5) 0.0610(11) Uani 0.552(5) 1 d . . P A 2
H18A H 1.509 0.3059 1.3445 0.091 Uiso 0.552(5) 1 calc GR . P A 2
H18B H 1.5389 0.2969 1.4112 0.091 Uiso 0.552(5) 1 calc GR . P A 2
H18C H 1.5896 0.3404 1.3459 0.091 Uiso 0.552(5) 1 calc GR . P A 2
C19A C 1.4698(6) 0.4427(6) 1.3131(6) 0.0610(11) Uani 0.552(5) 1 d . . P A 2
H19A H 1.5257 0.4553 1.2899 0.091 Uiso 0.552(5) 1 calc GR . P A 2
H19B H 1.439 0.4789 1.3263 0.091 Uiso 0.552(5) 1 calc GR . P A 2
H19C H 1.4378 0.432 1.2854 0.091 Uiso 0.552(5) 1 calc GR . P A 2
C7 C 1.0049(2) 0.54298(16) 1.35509(16) 0.0318(7) Uani 1 1 d . . . . .
H7A H 1.008 0.5893 1.3477 0.048 Uiso 1 1 calc GR . . . .
H7B H 1.0576 0.5188 1.3688 0.048 Uiso 1 1 calc GR . . . .
H7C H 0.9571 0.5271 1.3884 0.048 Uiso 1 1 calc GR . . . .
C22 C 1.3496(2) 0.36579(19) 1.57512(18) 0.0434(9) Uani 1 1 d . . . . .
H22A H 1.321 0.4082 1.5753 0.065 Uiso 1 1 calc GR . . . .
H22B H 1.3999 0.3722 1.5425 0.065 Uiso 1 1 calc GR . . . .
H22C H 1.3666 0.3421 1.6171 0.065 Uiso 1 1 calc GR . . . .
C26 C 1.3565(2) 0.17463(18) 1.33018(19) 0.0384(8) Uani 1 1 d . . . . .
H26 H 1.3833 0.1565 1.2981 0.046 Uiso 1 1 calc R . . . .
C18B C 1.5544(6) 0.3466(5) 1.4020(5) 0.0610(11) Uani 0.448(5) 1 d . . P A 1
H18D H 1.5384 0.3048 1.4329 0.091 Uiso 0.448(5) 1 calc GR . P A 1
H18E H 1.5755 0.3719 1.4238 0.091 Uiso 0.448(5) 1 calc GR . P A 1
H18F H 1.5989 0.3392 1.3686 0.091 Uiso 0.448(5) 1 calc GR . P A 1
C20A C 1.5344(5) 0.4181(4) 1.4124(4) 0.0610(11) Uani 0.552(5) 1 d . . P A 2
H20A H 1.5414 0.3876 1.4549 0.091 Uiso 0.552(5) 1 calc GR . P A 2
H20B H 1.5018 0.458 1.4165 0.091 Uiso 0.552(5) 1 calc GR . P A 2
H20C H 1.5903 0.4287 1.3875 0.091 Uiso 0.552(5) 1 calc GR . P A 2
C10 C 0.8365(2) 0.37258(18) 1.40398(16) 0.0337(8) Uani 1 1 d . . . . .
H10A H 0.854 0.4166 1.3929 0.051 Uiso 1 1 calc GR . . . .
H10B H 0.8743 0.3416 1.4318 0.051 Uiso 1 1 calc GR . . . .
H10C H 0.7782 0.3706 1.4263 0.051 Uiso 1 1 calc GR . . . .
C23 C 1.2058(2) 0.3182(2) 1.60974(18) 0.0454(9) Uani 1 1 d . . . . .
H23A H 1.2197 0.2928 1.6523 0.068 Uiso 1 1 calc GR . . . .
H23B H 1.166 0.2956 1.5981 0.068 Uiso 1 1 calc GR . . . .
H23C H 1.1797 0.3612 1.61 0.068 Uiso 1 1 calc GR . . . .
C27 C 1.3758(2) 0.14821(19) 1.39074(19) 0.0438(9) Uani 1 1 d . . . . .
H27 H 1.4129 0.1099 1.4017 0.053 Uiso 1 1 calc R . . . .
C34 C 1.06112(18) 0.34959(17) 1.47267(16) 0.0292(7) Uani 1 1 d . . . . .
H34 H 1.0877 0.3888 1.4611 0.035 Uiso 1 1 calc R . . . .
C13 C 1.2836(2) 0.53536(15) 1.44345(16) 0.0328(7) Uani 1 1 d . . . . .
C19B C 1.4650(6) 0.3363(5) 1.3252(5) 0.0610(11) Uani 0.448(5) 1 d . . P A 1
H19D H 1.515 0.3367 1.293 0.091 Uiso 0.448(5) 1 calc GR . P A 1
H19E H 1.4151 0.3552 1.304 0.091 Uiso 0.448(5) 1 calc GR . P A 1
H19F H 1.4563 0.2914 1.3523 0.091 Uiso 0.448(5) 1 calc GR . P A 1
C32 C 0.9696(2) 0.2720(2) 1.54836(18) 0.0460(10) Uani 1 1 d . . . . .
H32 H 0.9341 0.2575 1.5882 0.055 Uiso 1 1 calc R . . . .
C14 C 1.1966(2) 0.51926(18) 1.48577(18) 0.0403(8) Uani 1 1 d . . . . .
H14A H 1.1653 0.5594 1.4904 0.06 Uiso 1 1 calc GR . . . .
H14B H 1.2057 0.489 1.528 0.06 Uiso 1 1 calc GR . . . .
H14C H 1.1639 0.4993 1.4656 0.06 Uiso 1 1 calc GR . . . .
C33 C 1.0074(2) 0.3312(2) 1.53071(17) 0.0433(9) Uani 1 1 d . . . . .
H33 H 0.9965 0.3576 1.5575 0.052 Uiso 1 1 calc R . . . .
C15 C 1.2697(3) 0.58214(18) 1.37601(19) 0.0500(10) Uani 1 1 d . . . . .
H15A H 1.2374 0.5615 1.3562 0.075 Uiso 1 1 calc GR . . . .
H15B H 1.3247 0.592 1.3495 0.075 Uiso 1 1 calc GR . . . .
H15C H 1.2382 0.6225 1.3797 0.075 Uiso 1 1 calc GR . . . .
C16 C 1.3378(3) 0.56454(19) 1.47551(19) 0.0460(10) Uani 1 1 d . . . . .
H16A H 1.3087 0.6051 1.4805 0.069 Uiso 1 1 calc GR . . . .
H16B H 1.3929 0.5734 1.4488 0.069 Uiso 1 1 calc GR . . . .
H16C H 1.3463 0.5336 1.5176 0.069 Uiso 1 1 calc GR . . . .
C8 C 1.07105(19) 0.55178(15) 1.24049(15) 0.0281(7) Uani 1 1 d . . . . .
H8A H 1.0628 0.5432 1.2021 0.042 Uiso 1 1 calc GR . . . .
H8B H 1.1216 0.5258 1.2567 0.042 Uiso 1 1 calc GR . . . .
H8C H 1.0783 0.5981 1.23 0.042 Uiso 1 1 calc GR . . . .
C24 C 1.3330(2) 0.25887(18) 1.5611(2) 0.0443(9) Uani 1 1 d . . . . .
H24A H 1.3811 0.2645 1.5267 0.066 Uiso 1 1 calc GR . . . .
H24B H 1.2929 0.2324 1.5551 0.066 Uiso 1 1 calc GR . . . .
H24C H 1.3533 0.2371 1.6023 0.066 Uiso 1 1 calc GR . . . .
C20B C 1.4809(8) 0.4491(8) 1.3292(8) 0.0610(11) Uani 0.448(5) 1 d . . P A 1
H20D H 1.4879 0.4786 1.3521 0.091 Uiso 0.448(5) 1 calc GR . P A 1
H20E H 1.4273 0.4617 1.3118 0.091 Uiso 0.448(5) 1 calc GR . P A 1
H20F H 1.528 0.4519 1.2942 0.091 Uiso 0.448(5) 1 calc GR . P A 1
C2 C 1.0474(2) 0.46279(18) 1.09541(15) 0.0364(8) Uani 1 1 d . . . . .
H2A H 1.0484 0.4562 1.0543 0.055 Uiso 1 1 calc GR . . . .
H2B H 1.0956 0.4372 1.1157 0.055 Uiso 1 1 calc GR . . . .
H2C H 1.0512 0.509 1.0885 0.055 Uiso 1 1 calc GR . . . .
C3 C 0.8859(2) 0.48126(17) 1.10946(17) 0.0377(8) Uani 1 1 d . . . . .
H3A H 0.8893 0.5272 1.1037 0.057 Uiso 1 1 calc GR . . . .
H3B H 0.8336 0.4663 1.1378 0.057 Uiso 1 1 calc GR . . . .
H3C H 0.8858 0.476 1.0679 0.057 Uiso 1 1 calc GR . . . .
C9 C 0.84150(17) 0.35504(14) 1.34227(14) 0.0213(6) Uani 1 1 d . . . . .
C4 C 0.9574(2) 0.36698(15) 1.15273(15) 0.0262(7) Uani 1 1 d . . . . .
H4A H 0.9563 0.3592 1.1125 0.039 Uiso 1 1 calc GR . . . .
H4B H 0.9054 0.3532 1.1821 0.039 Uiso 1 1 calc GR . . . .
H4C H 1.0066 0.3421 1.172 0.039 Uiso 1 1 calc GR . . . .
C11 C 0.78568(19) 0.40569(16) 1.29570(16) 0.0329(7) Uani 1 1 d . . . . .
H11A H 0.7268 0.4065 1.3166 0.049 Uiso 1 1 calc GR . . . .
H11B H 0.7889 0.3936 1.2572 0.049 Uiso 1 1 calc GR . . . .
H11C H 0.8063 0.4488 1.284 0.049 Uiso 1 1 calc GR . . . .
C17 C 1.4804(2) 0.3825(2) 1.3732(2) 0.0567(12) Uani 1 1 d . . . . .
C28 C 1.3398(3) 0.1784(3) 1.4374(2) 0.0761(16) Uani 1 1 d . . . . .
H28 H 1.3553 0.163 1.4791 0.091 Uiso 1 1 calc R . . . .
C5 C 0.99209(18) 0.53311(14) 1.29260(14) 0.0220(6) Uani 1 1 d . . . . .
C30 C 1.0362(2) 0.25817(16) 1.44739(16) 0.0308(7) Uani 1 1 d . . . . .
C29 C 1.2807(3) 0.2320(2) 1.4193(2) 0.0558(11) Uani 1 1 d . . . . .
H29 H 1.2548 0.2512 1.4508 0.067 Uiso 1 1 calc R . . . .
C1 C 0.96337(19) 0.44049(14) 1.13951(14) 0.0219(6) Uani 1 1 d . . . . .
C12 C 0.8139(2) 0.28536(15) 1.35890(17) 0.0325(8) Uani 1 1 d . . . . .
H12A H 0.8506 0.2542 1.3875 0.049 Uiso 1 1 calc GR . . . .
H12B H 0.8185 0.2744 1.3196 0.049 Uiso 1 1 calc GR . . . .
H12C H 0.755 0.2835 1.3801 0.049 Uiso 1 1 calc GR . . . .
Co1 Co 1.17177(2) 0.34201(2) 1.35281(2) 0.01910(9) Uani 1 1 d . . . . .
N2 N 1.2762(3) 0.2573(2) 1.25318(19) 0.0892(16) Uani 1 1 d . . . . .
H2D H 1.3045 0.2335 1.2303 0.107 Uiso 1 1 d GR . . . .
H2E H 1.2214 0.2568 1.2531 0.107 Uiso 1 1 d GR . . . .
N4 N 1.0518(2) 0.22342(15) 1.40499(16) 0.0451(8) Uani 1 1 d . . . . .
H4D H 1.0161 0.1929 1.4162 0.054 Uiso 1 1 d GR . . . .
H4E H 1.0449 0.2501 1.3664 0.054 Uiso 1 1 d GR . . . .
O1 O 0.96111(12) 0.45463(9) 1.19925(9) 0.0193(4) Uani 1 1 d . . . . .
O4 O 1.33344(13) 0.47588(10) 1.43745(10) 0.0273(5) Uani 1 1 d . . . . .
N3 N 1.07767(15) 0.31406(13) 1.43137(12) 0.0262(6) Uani 1 1 d . . . . .
N1 N 1.25749(15) 0.25837(12) 1.36061(12) 0.0244(5) Uani 1 1 d . . . . .
O2 O 0.98128(12) 0.46309(9) 1.31032(9) 0.0203(4) Uani 1 1 d . . . . .
O5 O 1.40377(13) 0.36714(11) 1.41800(11) 0.0300(5) Uani 1 1 d . . . . .
O3 O 0.93073(11) 0.35218(9) 1.31134(9) 0.0176(4) Uani 1 1 d . . . . .
O6 O 1.26001(13) 0.35963(10) 1.49685(10) 0.0266(5) Uani 1 1 d . . . . .
S2 S 1.23538(5) 0.43036(4) 1.35442(4) 0.02547(16) Uani 1 1 d . . . . .
S1 S 1.11707(4) 0.36665(4) 1.25662(4) 0.02338(16) Uani 1 1 d . . . . .
Si1 Si 0.99157(5) 0.41223(4) 1.26922(4) 0.01525(15) Uani 1 1 d . . . . .
Si2 Si 1.31068(5) 0.40794(4) 1.42921(4) 0.02137(17) Uani 1 1 d . . . . .
C82 C 0.6668(2) 0.11453(16) 0.99808(16) 0.0314(7) Uani 1 1 d . . . . .
H82A H 0.7151 0.1314 0.9658 0.047 Uiso 1 1 calc GR . . . .
H82B H 0.614 0.1358 0.982 0.047 Uiso 1 1 calc GR . . . .
H82C H 0.6677 0.0675 1.0072 0.047 Uiso 1 1 calc GR . . . .
C93 C 0.65270(19) 0.38360(17) 0.88702(15) 0.0303(7) Uani 1 1 d . . . . .
C74 C 0.1296(2) 0.3212(2) 1.0158(2) 0.0459(9) Uani 1 1 d . . . . .
H74A H 0.1152 0.3587 0.9795 0.069 Uiso 1 1 calc GR . . . .
H74B H 0.1661 0.3339 1.0393 0.069 Uiso 1 1 calc GR . . . .
H74C H 0.0776 0.3058 1.0442 0.069 Uiso 1 1 calc GR . . . .
C90 C 0.6874(2) 0.30336(15) 1.19562(15) 0.0281(7) Uani 1 1 d . . . . .
H90A H 0.6461 0.3311 1.1689 0.042 Uiso 1 1 calc GR . . . .
H90B H 0.7449 0.3117 1.1731 0.042 Uiso 1 1 calc GR . . . .
H90C H 0.6801 0.313 1.2358 0.042 Uiso 1 1 calc GR . . . .
C78 C 0.3034(3) 0.41456(18) 0.8153(2) 0.0525(11) Uani 1 1 d . . . . .
H78A H 0.3375 0.4365 0.8326 0.079 Uiso 1 1 calc GR . . . .
H78B H 0.2533 0.3998 0.8465 0.079 Uiso 1 1 calc GR . . . .
H78C H 0.2856 0.4449 0.7757 0.079 Uiso 1 1 calc GR . . . .
C75 C 0.1222(2) 0.2476(2) 0.9505(2) 0.0545(12) Uani 1 1 d . . . . .
H75A H 0.0709 0.2291 0.9777 0.082 Uiso 1 1 calc GR . . . .
H75B H 0.1551 0.2154 0.9324 0.082 Uiso 1 1 calc GR . . . .
H75C H 0.1064 0.2864 0.9159 0.082 Uiso 1 1 calc GR . . . .
C101 C 0.4043(2) 0.51897(15) 0.89184(16) 0.0330(7) Uani 1 1 d . . . . .
H101 H 0.4228 0.5525 0.8539 0.04 Uiso 1 1 calc R . . . .
C91 C 0.5824(2) 0.21640(17) 1.24422(16) 0.0367(8) Uani 1 1 d . . . . .
H91A H 0.5744 0.2233 1.2858 0.055 Uiso 1 1 calc GR . . . .
H91B H 0.5739 0.1711 1.2505 0.055 Uiso 1 1 calc GR . . . .
H91C H 0.5413 0.2454 1.2182 0.055 Uiso 1 1 calc GR . . . .
C86 C 0.87593(18) 0.25158(15) 1.06944(16) 0.0294(7) Uani 1 1 d . . . . .
H86A H 0.9366 0.2458 1.0543 0.044 Uiso 1 1 calc GR . . . .
H86B H 0.8518 0.2093 1.0851 0.044 Uiso 1 1 calc GR . . . .
H86C H 0.8679 0.2703 1.1041 0.044 Uiso 1 1 calc GR . . . .
C69 C 0.36550(19) 0.13956(14) 0.89173(15) 0.0239(6) Uani 1 1 d . . . . .
N12 N 0.32790(17) 0.36779(14) 1.05746(14) 0.0395(7) Uani 1 1 d . . . . .
H12D H 0.3712 0.3389 1.0671 0.047 Uiso 1 1 d GR . . . .
H12E H 0.3097 0.383 1.0896 0.047 Uiso 1 1 d GR . . . .
C70 C 0.3073(2) 0.11872(19) 0.85589(18) 0.0387(9) Uani 1 1 d . . . . .
H70A H 0.2979 0.1542 0.8166 0.058 Uiso 1 1 calc GR . . . .
H70B H 0.2529 0.1085 0.8832 0.058 Uiso 1 1 calc GR . . . .
H70C H 0.3342 0.0802 0.8451 0.058 Uiso 1 1 calc GR . . . .
C100 C 0.3350(2) 0.53137(15) 0.93714(16) 0.0307(7) Uani 1 1 d . . . . .
H100 H 0.3069 0.5737 0.9298 0.037 Uiso 1 1 calc R . . . .
C89 C 0.6731(2) 0.23125(14) 1.20992(14) 0.0249(6) Uani 1 1 d . . . . .
C94 C 0.7128(2) 0.3953(2) 0.82940(17) 0.0426(9) Uani 1 1 d . . . . .
H94 H 0.7475 0.4305 0.8168 0.051 Uiso 1 1 calc R . . . .
C85 C 0.83064(17) 0.29806(15) 1.01356(15) 0.0231(6) Uani 1 1 d . . . . .
C76 C 0.1991(2) 0.20585(18) 1.04790(18) 0.0435(9) Uani 1 1 d . . . . .
H76A H 0.2359 0.2176 1.0718 0.065 Uiso 1 1 calc GR . . . .
H76B H 0.2286 0.1714 1.0315 0.065 Uiso 1 1 calc GR . . . .
H76C H 0.147 0.1904 1.0762 0.065 Uiso 1 1 calc GR . . . .
C95 C 0.7199(2) 0.3556(2) 0.79280(17) 0.0480(11) Uani 1 1 d . . . . .
H95 H 0.7598 0.3633 0.7549 0.058 Uiso 1 1 calc R . . . .
C73 C 0.17665(18) 0.26626(17) 0.99129(16) 0.0310(7) Uani 1 1 d . . . . .
C102 C 0.44384(19) 0.45585(14) 0.90525(15) 0.0264(7) Uani 1 1 d . . . . .
H102 H 0.4886 0.4471 0.8747 0.032 Uiso 1 1 calc R . . . .
N10 N 0.64439(18) 0.42103(14) 0.92601(14) 0.0360(7) Uani 1 1 d . . . . .
H10D H 0.6776 0.4531 0.9085 0.043 Uiso 1 1 d GR . . . .
H10E H 0.5916 0.4373 0.9314 0.043 Uiso 1 1 d GR . . . .
C79 C 0.4374(3) 0.3752(2) 0.75115(19) 0.0608(13) Uani 1 1 d . . . . .
H79A H 0.4204 0.4061 0.7115 0.091 Uiso 1 1 calc GR . . . .
H79B H 0.468 0.3365 0.7426 0.091 Uiso 1 1 calc GR . . . .
H79C H 0.4744 0.3955 0.7678 0.091 Uiso 1 1 calc GR . . . .
C87 C 0.86248(19) 0.36697(16) 0.99074(17) 0.0328(8) Uani 1 1 d . . . . .
H87A H 0.8515 0.3846 1.0263 0.049 Uiso 1 1 calc GR . . . .
H87B H 0.8326 0.3955 0.9559 0.049 Uiso 1 1 calc GR . . . .
H87C H 0.9235 0.3645 0.9756 0.049 Uiso 1 1 calc GR . . . .
C98 C 0.35393(18) 0.41836(15) 1.00294(15) 0.0260(7) Uani 1 1 d . . . . .
C71 C 0.4516(2) 0.15871(16) 0.84901(16) 0.0316(7) Uani 1 1 d . . . . .
H71A H 0.4805 0.1213 0.8371 0.047 Uiso 1 1 calc GR . . . .
H71B H 0.4872 0.172 0.8727 0.047 Uiso 1 1 calc GR . . . .
H71C H 0.4414 0.1948 0.8104 0.047 Uiso 1 1 calc GR . . . .
C99 C 0.3094(2) 0.48146(15) 0.99143(16) 0.0301(7) Uani 1 1 d . . . . .
H99 H 0.2624 0.4888 1.0211 0.036 Uiso 1 1 calc R . . . .
C88 C 0.8435(2) 0.27088(18) 0.95717(17) 0.0340(8) Uani 1 1 d . . . . .
H88A H 0.9041 0.2666 0.9412 0.051 Uiso 1 1 calc GR . . . .
H88B H 0.8136 0.3006 0.9229 0.051 Uiso 1 1 calc GR . . . .
H88C H 0.8209 0.2281 0.9717 0.051 Uiso 1 1 calc GR . . . .
C80 C 0.3011(2) 0.31872(17) 0.77738(17) 0.0368(8) Uani 1 1 d . . . . .
H80A H 0.2529 0.3034 0.8104 0.055 Uiso 1 1 calc GR . . . .
H80B H 0.3347 0.2814 0.768 0.055 Uiso 1 1 calc GR . . . .
H80C H 0.2803 0.3483 0.7385 0.055 Uiso 1 1 calc GR . . . .
C77 C 0.3571(2) 0.35513(16) 0.80140(16) 0.0316(7) Uani 1 1 d . . . . .
C97 C 0.6093(2) 0.29439(18) 0.86640(16) 0.0326(7) Uani 1 1 d . . . . .
H97 H 0.5741 0.2595 0.8786 0.039 Uiso 1 1 calc R . . . .
N11 N 0.42121(14) 0.40530(11) 0.96082(12) 0.0219(5) Uani 1 1 d . . . . .
O13 O 0.31844(12) 0.19510(10) 0.90873(9) 0.0209(4) Uani 1 1 d . . . . .
C96 C 0.6688(2) 0.3037(2) 0.81093(18) 0.0468(10) Uani 1 1 d . . . . .
H96 H 0.6744 0.2755 0.7862 0.056 Uiso 1 1 calc R . . . .
C92 C 0.7391(3) 0.18586(18) 1.25102(18) 0.0447(9) Uani 1 1 d . . . . .
H92A H 0.7964 0.1944 1.2282 0.067 Uiso 1 1 calc GR . . . .
H92B H 0.7296 0.1404 1.2589 0.067 Uiso 1 1 calc GR . . . .
H92C H 0.7327 0.1941 1.2918 0.067 Uiso 1 1 calc GR . . . .
C83 C 0.7532(2) 0.09250(16) 1.08882(18) 0.0350(8) Uani 1 1 d . . . . .
H83A H 0.7508 0.0455 1.0997 0.053 Uiso 1 1 calc GR . . . .
H83B H 0.7563 0.1029 1.1274 0.053 Uiso 1 1 calc GR . . . .
H83C H 0.8035 0.1063 1.0574 0.053 Uiso 1 1 calc GR . . . .
C81 C 0.67235(18) 0.12874(14) 1.06005(15) 0.0216(6) Uani 1 1 d . . . . .
C84 C 0.5916(2) 0.10949(15) 1.10936(16) 0.0294(7) Uani 1 1 d . . . . .
H84A H 0.5417 0.1342 1.091 0.044 Uiso 1 1 calc GR . . . .
H84B H 0.5959 0.1193 1.148 0.044 Uiso 1 1 calc GR . . . .
H84C H 0.5863 0.0629 1.1202 0.044 Uiso 1 1 calc GR . . . .
C72 C 0.3805(2) 0.08388(16) 0.95440(17) 0.0359(8) Uani 1 1 d . . . . .
H72A H 0.326 0.0731 0.9813 0.054 Uiso 1 1 calc GR . . . .
H72B H 0.4164 0.098 0.9773 0.054 Uiso 1 1 calc GR . . . .
H72C H 0.4087 0.0454 0.9441 0.054 Uiso 1 1 calc GR . . . .
Co3 Co 0.50044(2) 0.31862(2) 0.97954(2) 0.01507(8) Uani 1 1 d . . . . .
N9 N 0.59967(15) 0.33368(13) 0.90395(12) 0.0232(5) Uani 1 1 d . . . . .
O16 O 0.67884(12) 0.19943(9) 1.03974(9) 0.0194(4) Uani 1 1 d . . . . .
O17 O 0.73871(11) 0.30821(9) 1.03597(9) 0.0186(4) Uani 1 1 d . . . . .
O14 O 0.25331(12) 0.29318(10) 0.94911(10) 0.0235(4) Uani 1 1 d . . . . .
O15 O 0.39070(12) 0.31258(9) 0.86028(9) 0.0215(4) Uani 1 1 d . . . . .
O18 O 0.68667(12) 0.21418(9) 1.15059(9) 0.0213(4) Uani 1 1 d . . . . .
S5 S 0.43185(4) 0.22669(3) 0.99251(3) 0.01743(14) Uani 1 1 d D . . . .
S6 S 0.54789(4) 0.31037(3) 1.07545(3) 0.01773(14) Uani 1 1 d D . . . .
Si6 Si 0.66795(5) 0.25447(4) 1.07632(4) 0.01511(15) Uani 1 1 d . . . . .
Si5 Si 0.34463(4) 0.25779(4) 0.92461(4) 0.01588(15) Uani 1 1 d . . . . .
O20 O 0.06072(19) -0.09775(17) 1.51718(14) 0.0597(8) Uani 1 1 d . . . . .
H20G H 0.0894 -0.0728 1.4832 0.09 Uiso 1 1 d G . . . .
H20H H 0.0076 -0.0926 1.5126 0.09 Uiso 1 1 d G . . . .
O19 O 0.39275(14) 0.20804(11) 1.15038(11) 0.0329(5) Uani 1 1 d D . . . .
C103 C 0.3480(3) 0.4259(2) 1.1821(2) 0.0702(14) Uani 1 1 d . . . . .
H10F H 0.348 0.4492 1.2124 0.105 Uiso 1 1 calc GR . . . .
H10G H 0.3981 0.435 1.1495 0.105 Uiso 1 1 calc GR . . . .
H10H H 0.3489 0.3791 1.205 0.105 Uiso 1 1 calc GR . . . .
O21 O 0.27169(15) 0.44737(13) 1.15163(12) 0.0450(6) Uani 1 1 d . . . . .
H21 H 0.2295 0.4479 1.1794 0.067 Uiso 1 1 calc GR . . . .
H19G H 0.4265(17) 0.2381(14) 1.1510(7) 0.067 Uiso 1 1 d DR . . . .
H19H H 0.3733(8) 0.2219(13) 1.1119(3) 0.067 Uiso 1 1 d DR . . . .



#----------------------------------------------------------------------------#
#                   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
C65 C66 1.359(5) . ?
C65 C64 1.418(4) . ?
C66 C67 1.369(5) . ?
C68 C67 1.374(4) . ?
C68 N7 1.347(4) . ?
C44 C43 1.518(4) . ?
C36 C35 1.509(5) . ?
C59 C60 1.412(4) . ?
C59 N5 1.342(4) . ?
C59 N6 1.365(4) . ?
C60 C61 1.353(4) . ?
C48 C47 1.510(4) . ?
C40 C39 1.521(4) . ?
C43 C45 1.509(5) . ?
C43 C46 1.515(5) . ?
C43 O9 1.449(3) . ?
C49 C47 1.521(4) . ?
C41 C39 1.518(4) . ?
C35 C37 1.524(4) . ?
C35 C38 1.523(4) . ?
C35 O7 1.454(4) . ?
C61 C62 1.402(5) . ?
C50 C47 1.530(4) . ?
C52 C51 1.513(4) . ?
C56 C55 1.522(4) . ?
C57 C55 1.517(4) . ?
C39 C42 1.518(5) . ?
C39 O8 1.440(4) . ?
C58 C55 1.527(4) . ?
C53 C51 1.532(4) . ?
C62 C63 1.368(4) . ?
C64 N7 1.347(3) . ?
C64 N8 1.346(4) . ?
C54 C51 1.514(5) . ?
C63 N5 1.357(4) . ?
C47 O10 1.450(3) . ?
C55 O12 1.452(3) . ?
C51 O11 1.435(3) . ?
Co2 N5 2.061(3) . ?
Co2 N7 2.048(2) . ?
Co2 S3 2.2922(10) . ?
Co2 S4 2.3044(10) . ?
O10 Si4 1.6186(19) . ?
O7 Si3 1.631(2) . ?
O12 Si4 1.6290(18) . ?
O8 Si3 1.6248(19) . ?
O11 Si4 1.625(2) . ?
O9 Si3 1.626(2) . ?
S3 Si3 2.0923(12) . ?
S4 Si4 2.1007(13) . ?
C6 C5 1.523(4) . ?
C31 C32 1.348(6) . ?
C31 C30 1.406(5) . ?
C21 C22 1.520(4) . ?
C21 C23 1.529(5) . ?
C21 C24 1.512(5) . ?
C21 O6 1.456(4) . ?
C25 C26 1.405(5) . ?
C25 N2 1.363(5) . ?
C25 N1 1.360(4) . ?
C18A C17 1.382(9) . ?
C19A C17 1.521(14) . ?
C7 C5 1.515(4) . ?
C26 C27 1.335(5) . ?
C18B C17 1.433(11) . ?
C20A C17 1.719(9) . ?
C10 C9 1.516(4) . ?
C27 C28 1.393(6) . ?
C34 C33 1.366(5) . ?
C34 N3 1.346(4) . ?
C13 C14 1.523(5) . ?
C13 C15 1.521(5) . ?
C13 C16 1.514(5) . ?
C13 O4 1.439(4) . ?
C19B C17 1.743(11) . ?
C32 C33 1.382(5) . ?
C8 C5 1.528(4) . ?
C20B C17 1.431(17) . ?
C2 C1 1.524(4) . ?
C3 C1 1.520(4) . ?
C9 C11 1.524(4) . ?
C9 C12 1.522(4) . ?
C9 O3 1.451(3) . ?
C4 C1 1.519(4) . ?
C17 O5 1.414(4) . ?
C28 C29 1.373(6) . ?
C5 O2 1.447(3) . ?
C30 N4 1.353(4) . ?
C30 N3 1.356(4) . ?
C29 N1 1.321(5) . ?
C1 O1 1.442(3) . ?
Co1 N3 2.041(2) . ?
Co1 N1 2.073(3) . ?
Co1 S2 2.2795(10) . ?
Co1 S1 2.3024(11) . ?
O1 Si1 1.624(2) . ?
O4 Si2 1.625(2) . ?
O2 Si1 1.616(2) . ?
O5 Si2 1.627(2) . ?
O3 Si1 1.6283(18) . ?
O6 Si2 1.638(2) . ?
S2 Si2 2.0929(13) . ?
S1 Si1 2.0999(13) . ?
C82 C81 1.517(4) . ?
C93 C94 1.409(5) . ?
C93 N10 1.342(4) . ?
C93 N9 1.361(4) . ?
C74 C73 1.510(5) . ?
C90 C89 1.513(4) . ?
C78 C77 1.523(5) . ?
C75 C73 1.525(5) . ?
C101 C100 1.402(5) . ?
C101 C102 1.371(4) . ?
C91 C89 1.513(4) . ?
C86 C85 1.522(4) . ?
C69 C70 1.512(4) . ?
C69 C71 1.525(4) . ?
C69 O13 1.441(3) . ?
C69 C72 1.522(5) . ?
N12 C98 1.360(4) . ?
C100 C99 1.348(4) . ?
C89 C92 1.523(5) . ?
C89 O18 1.446(3) . ?
C94 C95 1.342(6) . ?
C85 C87 1.518(4) . ?
C85 C88 1.515(4) . ?
C85 O17 1.456(3) . ?
C76 C73 1.518(5) . ?
C95 C96 1.372(5) . ?
C73 O14 1.442(3) . ?
C102 N11 1.361(4) . ?
C79 C77 1.527(5) . ?
C98 C99 1.403(4) . ?
C98 N11 1.343(4) . ?
C80 C77 1.522(4) . ?
C77 O15 1.454(4) . ?
C97 C96 1.373(5) . ?
C97 N9 1.347(4) . ?
N11 Co3 2.057(3) . ?
O13 Si5 1.6230(19) . ?
C83 C81 1.525(4) . ?
C81 C84 1.519(4) . ?
C81 O16 1.444(3) . ?
Co3 N9 2.038(2) . ?
Co3 S5 2.2909(9) . ?
Co3 S6 2.3126(10) . ?
O16 Si6 1.6187(19) . ?
O17 Si6 1.6330(18) . ?
O14 Si5 1.625(2) . ?
O15 Si5 1.628(2) . ?
O18 Si6 1.631(2) . ?
S5 Si5 2.0979(12) . ?
S6 Si6 2.0989(13) . ?
C103 O21 1.430(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
C66 C65 C64 119.2(3) . . ?
C65 C66 C67 120.6(3) . . ?
N7 C68 C67 123.4(3) . . ?
C66 C67 C68 117.9(3) . . ?
N5 C59 C60 121.5(3) . . ?
N5 C59 N6 117.7(3) . . ?
N6 C59 C60 120.8(3) . . ?
C61 C60 C59 119.5(3) . . ?
C45 C43 C44 111.0(3) . . ?
C45 C43 C46 111.0(3) . . ?
C46 C43 C44 110.3(3) . . ?
O9 C43 C44 108.0(2) . . ?
O9 C43 C45 111.3(2) . . ?
O9 C43 C46 105.0(2) . . ?
C36 C35 C37 111.1(3) . . ?
C36 C35 C38 110.1(3) . . ?
C38 C35 C37 110.2(3) . . ?
O7 C35 C36 109.2(3) . . ?
O7 C35 C37 104.8(3) . . ?
O7 C35 C38 111.3(2) . . ?
C60 C61 C62 119.5(3) . . ?
C41 C39 C40 110.6(3) . . ?
C41 C39 C42 110.5(3) . . ?
C42 C39 C40 110.2(3) . . ?
O8 C39 C40 105.6(3) . . ?
O8 C39 C41 111.2(2) . . ?
O8 C39 C42 108.7(2) . . ?
C63 C62 C61 118.2(3) . . ?
N7 C64 C65 120.1(3) . . ?
N8 C64 C65 122.5(3) . . ?
N8 C64 N7 117.5(3) . . ?
N5 C63 C62 123.5(3) . . ?
C48 C47 C49 111.1(2) . . ?
C48 C47 C50 111.2(3) . . ?
C49 C47 C50 110.3(3) . . ?
O10 C47 C48 110.8(2) . . ?
O10 C47 C49 104.7(2) . . ?
O10 C47 C50 108.6(2) . . ?
C56 C55 C58 110.2(2) . . ?
C57 C55 C56 110.8(2) . . ?
C57 C55 C58 110.7(3) . . ?
O12 C55 C56 104.5(2) . . ?
O12 C55 C57 111.0(2) . . ?
O12 C55 C58 109.6(2) . . ?
C52 C51 C53 110.0(3) . . ?
C52 C51 C54 111.5(3) . . ?
C54 C51 C53 109.7(3) . . ?
O11 C51 C52 111.0(2) . . ?
O11 C51 C53 108.7(2) . . ?
O11 C51 C54 105.8(3) . . ?
N5 Co2 S3 112.17(7) . . ?
N5 Co2 S4 99.83(7) . . ?
N7 Co2 N5 111.55(10) . . ?
N7 Co2 S3 109.68(7) . . ?
N7 Co2 S4 110.19(7) . . ?
S3 Co2 S4 113.14(4) . . ?
C59 N5 C63 117.8(3) . . ?
C59 N5 Co2 121.12(19) . . ?
C63 N5 Co2 119.97(19) . . ?
C68 N7 Co2 116.09(18) . . ?
C64 N7 C68 118.6(2) . . ?
C64 N7 Co2 125.2(2) . . ?
C47 O10 Si4 134.01(18) . . ?
C35 O7 Si3 131.15(17) . . ?
C55 O12 Si4 130.41(17) . . ?
C39 O8 Si3 135.90(17) . . ?
C51 O11 Si4 134.74(19) . . ?
C43 O9 Si3 131.54(19) . . ?
Si3 S3 Co2 104.58(4) . . ?
Si4 S4 Co2 107.89(4) . . ?
O10 Si4 O12 106.85(10) . . ?
O10 Si4 O11 106.29(11) . . ?
O10 Si4 S4 113.93(8) . . ?
O12 Si4 S4 105.16(8) . . ?
O11 Si4 O12 112.39(10) . . ?
O11 Si4 S4 112.22(8) . . ?
O7 Si3 S3 107.53(8) . . ?
O8 Si3 O7 112.72(11) . . ?
O8 Si3 O9 104.77(10) . . ?
O8 Si3 S3 111.40(9) . . ?
O9 Si3 O7 106.42(11) . . ?
O9 Si3 S3 114.00(9) . . ?
C32 C31 C30 119.5(3) . . ?
C22 C21 C23 110.3(3) . . ?
C24 C21 C22 109.4(3) . . ?
C24 C21 C23 110.5(3) . . ?
O6 C21 C22 112.0(3) . . ?
O6 C21 C23 105.5(3) . . ?
O6 C21 C24 109.2(3) . . ?
N2 C25 C26 120.4(3) . . ?
N1 C25 C26 121.1(3) . . ?
N1 C25 N2 118.5(3) . . ?
C27 C26 C25 120.0(3) . . ?
C26 C27 C28 119.6(4) . . ?
N3 C34 C33 123.6(3) . . ?
C15 C13 C14 109.8(3) . . ?
C16 C13 C14 110.5(3) . . ?
C16 C13 C15 111.5(3) . . ?
O4 C13 C14 110.8(3) . . ?
O4 C13 C15 109.3(3) . . ?
O4 C13 C16 104.9(3) . . ?
C31 C32 C33 120.3(3) . . ?
C34 C33 C32 117.9(3) . . ?
C10 C9 C11 110.4(3) . . ?
C10 C9 C12 110.2(2) . . ?
C12 C9 C11 110.9(2) . . ?
O3 C9 C10 109.8(2) . . ?
O3 C9 C11 110.5(2) . . ?
O3 C9 C12 105.0(2) . . ?
C18A C17 C19A 120.7(6) . . ?
C18A C17 C20A 104.6(5) . . ?
C18A C17 O5 113.5(5) . . ?
C19A C17 C20A 97.9(5) . . ?
C18B C17 C19B 101.8(6) . . ?
C20B C17 C18B 123.3(7) . . ?
C20B C17 C19B 103.8(7) . . ?
O5 C17 C19A 114.6(5) . . ?
O5 C17 C18B 110.6(5) . . ?
O5 C17 C20A 101.2(4) . . ?
O5 C17 C19B 96.3(4) . . ?
O5 C17 C20B 115.6(6) . . ?
C29 C28 C27 117.1(4) . . ?
C6 C5 C8 111.1(3) . . ?
C7 C5 C6 111.1(3) . . ?
C7 C5 C8 110.8(2) . . ?
O2 C5 C6 108.4(2) . . ?
O2 C5 C7 105.0(2) . . ?
O2 C5 C8 110.3(2) . . ?
N4 C30 C31 121.7(3) . . ?
N4 C30 N3 117.6(3) . . ?
N3 C30 C31 120.5(3) . . ?
N1 C29 C28 125.2(4) . . ?
C3 C1 C2 110.7(3) . . ?
C4 C1 C2 110.3(3) . . ?
C4 C1 C3 110.8(2) . . ?
O1 C1 C2 108.3(2) . . ?
O1 C1 C3 105.5(2) . . ?
O1 C1 C4 111.1(2) . . ?
N3 Co1 N1 104.87(11) . . ?
N3 Co1 S2 110.42(8) . . ?
N3 Co1 S1 111.22(8) . . ?
N1 Co1 S2 112.59(7) . . ?
N1 Co1 S1 107.05(8) . . ?
S2 Co1 S1 110.54(4) . . ?
C1 O1 Si1 133.74(18) . . ?
C13 O4 Si2 134.56(19) . . ?
C34 N3 C30 118.0(3) . . ?
C34 N3 Co1 118.38(19) . . ?
C30 N3 Co1 123.4(2) . . ?
C25 N1 Co1 130.6(2) . . ?
C29 N1 C25 116.8(3) . . ?
C29 N1 Co1 112.6(2) . . ?
C5 O2 Si1 133.61(18) . . ?
C17 O5 Si2 134.0(2) . . ?
C9 O3 Si1 129.71(17) . . ?
C21 O6 Si2 130.50(18) . . ?
Si2 S2 Co1 114.06(5) . . ?
Si1 S1 Co1 107.41(5) . . ?
O1 Si1 O3 112.95(10) . . ?
O1 Si1 S1 110.78(8) . . ?
O2 Si1 O1 106.40(11) . . ?
O2 Si1 O3 106.96(10) . . ?
O2 Si1 S1 114.26(8) . . ?
O3 Si1 S1 105.59(8) . . ?
O4 Si2 O5 105.14(11) . . ?
O4 Si2 O6 112.03(12) . . ?
O4 Si2 S2 110.13(9) . . ?
O5 Si2 O6 104.47(12) . . ?
O5 Si2 S2 115.35(9) . . ?
O6 Si2 S2 109.61(8) . . ?
N10 C93 C94 122.2(3) . . ?
N10 C93 N9 118.0(3) . . ?
N9 C93 C94 119.8(3) . . ?
C102 C101 C100 117.9(3) . . ?
C70 C69 C71 111.1(3) . . ?
C70 C69 C72 110.1(3) . . ?
O13 C69 C70 105.6(2) . . ?
O13 C69 C71 111.3(2) . . ?
O13 C69 C72 108.3(2) . . ?
C72 C69 C71 110.3(3) . . ?
C99 C100 C101 119.4(3) . . ?
C90 C89 C92 110.7(3) . . ?
C91 C89 C90 111.1(3) . . ?
C91 C89 C92 110.0(3) . . ?
O18 C89 C90 111.1(2) . . ?
O18 C89 C91 108.6(2) . . ?
O18 C89 C92 105.2(3) . . ?
C95 C94 C93 119.9(3) . . ?
C87 C85 C86 111.0(2) . . ?
C88 C85 C86 111.0(3) . . ?
C88 C85 C87 110.2(3) . . ?
O17 C85 C86 110.2(2) . . ?
O17 C85 C87 104.3(2) . . ?
O17 C85 C88 110.0(2) . . ?
C94 C95 C96 120.5(3) . . ?
C74 C73 C75 110.8(3) . . ?
C74 C73 C76 110.5(3) . . ?
C76 C73 C75 110.2(3) . . ?
O14 C73 C74 106.0(3) . . ?
O14 C73 C75 107.8(3) . . ?
O14 C73 C76 111.5(3) . . ?
N11 C102 C101 123.7(3) . . ?
N12 C98 C99 119.9(3) . . ?
N11 C98 N12 118.0(3) . . ?
N11 C98 C99 122.1(3) . . ?
C100 C99 C98 119.7(3) . . ?
C78 C77 C79 112.4(3) . . ?
C80 C77 C78 109.0(3) . . ?
C80 C77 C79 109.8(3) . . ?
O15 C77 C78 109.1(3) . . ?
O15 C77 C79 104.7(3) . . ?
O15 C77 C80 111.9(2) . . ?
N9 C97 C96 122.7(3) . . ?
C102 N11 Co3 118.0(2) . . ?
C98 N11 C102 117.1(3) . . ?
C98 N11 Co3 124.5(2) . . ?
C69 O13 Si5 135.12(17) . . ?
C95 C96 C97 118.5(4) . . ?
C82 C81 C83 110.7(3) . . ?
C82 C81 C84 110.6(2) . . ?
C84 C81 C83 110.7(3) . . ?
O16 C81 C82 104.8(2) . . ?
O16 C81 C83 109.3(2) . . ?
O16 C81 C84 110.5(2) . . ?
N11 Co3 S5 113.91(7) . . ?
N11 Co3 S6 103.31(8) . . ?
N9 Co3 N11 106.04(10) . . ?
N9 Co3 S5 111.67(8) . . ?
N9 Co3 S6 111.19(8) . . ?
S5 Co3 S6 110.37(4) . . ?
C93 N9 Co3 123.7(2) . . ?
C97 N9 C93 118.6(3) . . ?
C97 N9 Co3 117.61(19) . . ?
C81 O16 Si6 135.43(18) . . ?
C85 O17 Si6 130.36(18) . . ?
C73 O14 Si5 131.9(2) . . ?
C77 O15 Si5 130.73(18) . . ?
C89 O18 Si6 133.57(18) . . ?
Si5 S5 Co3 105.77(4) . . ?
Si6 S6 Co3 106.43(4) . . ?
O16 Si6 O17 106.76(10) . . ?
O16 Si6 O18 105.94(11) . . ?
O16 Si6 S6 115.05(8) . . ?
O17 Si6 S6 105.10(8) . . ?
O18 Si6 O17 112.61(10) . . ?
O18 Si6 S6 111.44(9) . . ?
O13 Si5 O14 104.97(10) . . ?
O13 Si5 O15 112.78(11) . . ?
O13 Si5 S5 110.88(9) . . ?
O14 Si5 O15 107.14(11) . . ?
O14 Si5 S5 114.28(9) . . ?
O15 Si5 S5 106.88(8) . . ?

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
N8 H8E O19 0.86 2.2 3.013(3) 158.3 .
N12 H12D O19 0.86 2.8 3.473(4) 135.7 .
N12 H12E O21 0.86 2.21 3.056(4) 164.6 .
O20 H20G S4 0.85 2.68 3.505(3) 163.6 .
O19 H19G S6 0.896(5) 2.599(5) 3.331(2) 139.4(8) .
O19 H19H S5 0.895(5) 2.597(5) 3.315(2) 137.8(8) .



# The following lines are used to test the character set of files sent by
# network email or other means. They are not part of the CIF data set
# abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ0123456789
# !@#$%^&*()_+{}:"~<>?|\-=[];'`,./

# 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_aplado_25
_database_code_depnum_ccdc_archive 'CCDC 1894275'
loop_
_audit_author_name
_audit_author_address
'Anna Dolega'
;GdaDsk Univesrity of Technology
Poland
;
_audit_update_record             
;
2019-01-29 deposited with the CCDC.	2019-12-09 downloaded from the CCDC.
;

_audit_creation_date             2018-02-18T20:34:43-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

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

_chemical_formula_sum            'C60 H124 Co2 N4 O12 S4 Si4'
_chemical_formula_weight         1452.08

#----------------------------------------------------------------------------#
#                   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                   9.182(5)
_cell_length_b                   14.081(13)
_cell_length_c                   16.395(7)
_cell_angle_alpha                104.97(5)
_cell_angle_beta                 94.60(4)
_cell_angle_gamma                99.97(6)
_cell_volume                     1999(2)
_cell_formula_units_Z            1
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    14799
_cell_measurement_theta_min      2.47
_cell_measurement_theta_max      29.48

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

_exptl_crystal_description       needle
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.345
_exptl_crystal_size_mid          0.171
_exptl_crystal_size_min          0.068
_exptl_crystal_density_diffrn    1.206
_exptl_crystal_F_000             782
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 19 -6 0.041
1 -19 6 0.027
-19 11 -2 0.181
-16 20 -5 0.162
0 -1 -32 0.05
0 1 29 0.051
-20 -3 5 0.184
-15 -3 -13 0.155
26 4 -6 0.164
1 -34 11 0.024


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

_exptl_absorpt_coefficient_mu    0.631
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   
;
STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens, "The Evaluation of Absorption and Extinction in Single-Crystal
        Structure Analysis", published in
        F. R. Ahmed (Editor), "Crystallographic Computing",
        Munksgaard, Copenhagen (1970), 255 - 270
;
_exptl_absorpt_correction_T_min  0.8617
_exptl_absorpt_correction_T_max  0.96

#----------------------------------------------------------------------------#
#                   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 Imaging Plate'
_diffrn_detector_area_resol_mean 6.67
_diffrn_measurement_device       '2-circle diffractometer'
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_reflns_av_R_equivalents  0.0453
_diffrn_reflns_av_unetI/netI     0.0449
_diffrn_reflns_number            14827
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.47
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.985
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.985
_reflns_Friedel_coverage         0
_reflns_number_total             7741
_reflns_number_gt                6270
_reflns_threshold_expression     'I > 2σ(I)'

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

_computing_data_collection       
;
        X-Area WinXpose 2.0.22.0 (STOE, 2016)
;
_computing_cell_refinement       
;
        X-Area Recipe 1.33.0.0 (STOE, 2015)
;
_computing_data_reduction        'STOE X-Area'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_publication_material  
;
STOE & Cie GmbH, X-Area, software package for collecting single-crystal or
multi-domain crystal data on STOE area-detector diffractometers, for image
processing, for the correction and scaling of reflection intensities and
        for outlier rejection, version 1.77, Darmstadt 2016
;

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

_atom_sites_solution_hydrogens   mixed

#----------------------------------------------------------------------------#
#                   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)+(0.0647P)²+0.8147P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_number_reflns         7741
_refine_ls_number_parameters     414
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0588
_refine_ls_R_factor_gt           0.0422
_refine_ls_wR_factor_ref         0.1117
_refine_ls_wR_factor_gt          0.1035
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_restrained_S_all      1.043
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.897
_refine_diff_density_min         -0.347
_refine_diff_density_rms         0.079

#----------------------------------------------------------------------------#
#                   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
Co1 Co 0.72749(3) 0.48007(2) 0.35802(2) 0.01721(10) Uani 1 1 d . . . . .
S2 S 0.67514(7) 0.31164(4) 0.33902(4) 0.01983(14) Uani 1 1 d . . . . .
S1 S 0.94594(7) 0.54876(4) 0.32005(4) 0.02270(15) Uani 1 1 d . . . . .
Si1 Si 0.93809(7) 0.69201(4) 0.31163(4) 0.01785(15) Uani 1 1 d . . . . .
Si2 Si 0.58604(7) 0.23913(4) 0.21286(4) 0.01612(15) Uani 1 1 d . . . . .
O1 O 1.03690(19) 0.71851(12) 0.23916(11) 0.0231(4) Uani 1 1 d . . . . .
O2 O 0.99971(18) 0.78143(12) 0.39887(11) 0.0209(4) Uani 1 1 d . . . . .
O5 O 0.43038(17) 0.15875(11) 0.20396(11) 0.0192(4) Uani 1 1 d . . . . .
O4 O 0.69577(17) 0.17465(11) 0.15980(11) 0.0210(4) Uani 1 1 d . . . . .
O3 O 0.76281(18) 0.70127(11) 0.29164(11) 0.0221(4) Uani 1 1 d . . . . .
O6 O 0.53903(17) 0.32193(11) 0.16624(10) 0.0182(3) Uani 1 1 d . . . . .
C9 C 0.7010(3) 0.79049(18) 0.29565(18) 0.0264(6) Uani 1 1 d . . . . .
C2 C 1.0920(4) 0.7426(2) 0.1070(2) 0.0448(8) Uani 1 1 d . . . . .
H2A H 1.0265 0.7894 0.112 0.067 Uiso 1 1 calc R U . . .
H2B H 1.0938 0.7107 0.0479 0.067 Uiso 1 1 calc R U . . .
H2C H 1.1908 0.7775 0.133 0.067 Uiso 1 1 calc R U . . .
C1 C 1.0367(3) 0.66402(19) 0.15129(16) 0.0270(6) Uani 1 1 d . . . . .
C18 C 0.2370(3) 0.03299(18) 0.2199(2) 0.0291(6) Uani 1 1 d . . . . .
H18A H 0.2108 0.0821 0.2659 0.044 Uiso 1 1 calc R U . . .
H18B H 0.2124 -0.0321 0.2292 0.044 Uiso 1 1 calc R U . . .
H18C H 0.1826 0.0326 0.1672 0.044 Uiso 1 1 calc R U . . .
C17 C 0.4041(3) 0.05918(16) 0.21556(17) 0.0210(5) Uani 1 1 d . . . . .
C3 C 0.8793(3) 0.6073(2) 0.11073(18) 0.0355(7) Uani 1 1 d . . . . .
H3A H 0.8462 0.5571 0.1388 0.053 Uiso 1 1 calc R U . . .
H3B H 0.8803 0.5757 0.0515 0.053 Uiso 1 1 calc R U . . .
H3C H 0.8127 0.6535 0.1165 0.053 Uiso 1 1 calc R U . . .
C11 C 0.5519(3) 0.7541(2) 0.2379(2) 0.0332(7) Uani 1 1 d . . . . .
H11A H 0.568 0.7203 0.1815 0.05 Uiso 1 1 calc R U . . .
H11B H 0.5075 0.8105 0.236 0.05 Uiso 1 1 calc R U . . .
H11C H 0.4866 0.7086 0.2599 0.05 Uiso 1 1 calc R U . . .
C19 C 0.4459(3) -0.01337(18) 0.13905(19) 0.0307(6) Uani 1 1 d . . . . .
H19A H 0.3919 -0.0094 0.0878 0.046 Uiso 1 1 calc R U . . .
H19B H 0.4212 -0.0805 0.1441 0.046 Uiso 1 1 calc R U . . .
H19C H 0.5511 0.004 0.137 0.046 Uiso 1 1 calc R U . . .
C6 C 1.2151(3) 0.9099(2) 0.4100(2) 0.0403(7) Uani 1 1 d . . . . .
H6A H 1.2254 0.8825 0.3512 0.06 Uiso 1 1 calc R U . . .
H6B H 1.3116 0.9418 0.4415 0.06 Uiso 1 1 calc R U . . .
H6C H 1.1522 0.9584 0.4145 0.06 Uiso 1 1 calc R U . . .
C22 C 0.5150(3) 0.3993(2) 0.05452(18) 0.0348(7) Uani 1 1 d . . . . .
H22A H 0.5038 0.4587 0.0961 0.052 Uiso 1 1 calc R U . . .
H22B H 0.4603 0.3949 0.0008 0.052 Uiso 1 1 calc R U . . .
H22C H 0.6186 0.4022 0.0484 0.052 Uiso 1 1 calc R U . . .
C4 C 1.1422(3) 0.5921(2) 0.14790(19) 0.0373(7) Uani 1 1 d . . . . .
H4A H 1.2395 0.6286 0.1753 0.056 Uiso 1 1 calc R U . . .
H4B H 1.1481 0.5589 0.0896 0.056 Uiso 1 1 calc R U . . .
H4C H 1.1061 0.5431 0.1766 0.056 Uiso 1 1 calc R U . . .
C5 C 1.1459(3) 0.82638(18) 0.44589(16) 0.0235(5) Uani 1 1 d . . . . .
C8 C 1.2450(3) 0.7499(2) 0.4403(2) 0.0376(7) Uani 1 1 d . . . . .
H8A H 1.1998 0.697 0.4628 0.056 Uiso 1 1 calc R U . . .
H8B H 1.3407 0.7818 0.4728 0.056 Uiso 1 1 calc R U . . .
H8C H 1.2573 0.7223 0.3819 0.056 Uiso 1 1 calc R U . . .
C10 C 0.8033(3) 0.8665(2) 0.2628(2) 0.0357(7) Uani 1 1 d . . . . .
H10A H 0.8984 0.8871 0.2978 0.054 Uiso 1 1 calc R U . . .
H10B H 0.759 0.9239 0.2651 0.054 Uiso 1 1 calc R U . . .
H10C H 0.8165 0.836 0.2051 0.054 Uiso 1 1 calc R U . . .
C21 C 0.4555(3) 0.30806(18) 0.08331(16) 0.0213(5) Uani 1 1 d . . . . .
C20 C 0.4927(3) 0.05885(19) 0.29773(18) 0.0298(6) Uani 1 1 d . . . . .
H20A H 0.5974 0.0769 0.2945 0.045 Uiso 1 1 calc R U . . .
H20B H 0.4706 -0.007 0.3059 0.045 Uiso 1 1 calc R U . . .
H20C H 0.4663 0.1064 0.3447 0.045 Uiso 1 1 calc R U . . .
C12 C 0.6776(3) 0.8361(2) 0.38669(19) 0.0321(6) Uani 1 1 d . . . . .
H12A H 0.6161 0.7866 0.4066 0.048 Uiso 1 1 calc R U . . .
H12B H 0.6296 0.892 0.3892 0.048 Uiso 1 1 calc R U . . .
H12C H 0.7723 0.8587 0.422 0.048 Uiso 1 1 calc R U . . .
C23 C 0.4751(3) 0.2138(2) 0.01849(17) 0.0327(6) Uani 1 1 d . . . . .
H23A H 0.579 0.2173 0.0129 0.049 Uiso 1 1 calc R U . . .
H23B H 0.4208 0.2084 -0.0356 0.049 Uiso 1 1 calc R U . . .
H23C H 0.4378 0.1561 0.0372 0.049 Uiso 1 1 calc R U . . .
C24 C 0.2917(3) 0.3023(2) 0.09575(19) 0.0338(6) Uani 1 1 d . . . . .
H24A H 0.2578 0.2459 0.1168 0.051 Uiso 1 1 calc R U . . .
H24B H 0.2336 0.2947 0.0423 0.051 Uiso 1 1 calc R U . . .
H24C H 0.2808 0.3629 0.136 0.051 Uiso 1 1 calc R U . . .
C13 C 0.8527(3) 0.19641(19) 0.15157(17) 0.0244(5) Uani 1 1 d . . . . .
C29 C 0.7673(3) 0.64057(18) 0.51995(16) 0.0238(5) Uani 1 1 d . . . . .
H29 H 0.8115 0.6798 0.4873 0.029 Uiso 1 1 calc R U . . .
N1 N 0.7196(2) 0.54163(14) 0.48438(13) 0.0197(4) Uani 1 1 d . . . . .
C25 C 0.6591(2) 0.48663(17) 0.53369(15) 0.0189(5) Uani 1 1 d . . . . .
H25 H 0.6257 0.418 0.5095 0.023 Uiso 1 1 calc R U . . .
C28 C 0.7530(3) 0.68589(18) 0.60315(17) 0.0278(6) Uani 1 1 d . . . . .
H28 H 0.7852 0.7549 0.6256 0.033 Uiso 1 1 calc R U . . .
C14 C 0.8966(3) 0.3026(2) 0.1439(2) 0.0335(6) Uani 1 1 d . . . . .
H14A H 0.8323 0.3109 0.0983 0.05 Uiso 1 1 calc R U . . .
H14B H 0.998 0.3143 0.1324 0.05 Uiso 1 1 calc R U . . .
H14C H 0.8872 0.3497 0.1963 0.05 Uiso 1 1 calc R U . . .
C7 C 1.1204(3) 0.8677(2) 0.53761(18) 0.0369(7) Uani 1 1 d . . . . .
H7A H 1.0517 0.9123 0.5399 0.055 Uiso 1 1 calc R U . . .
H7B H 1.2135 0.9037 0.5713 0.055 Uiso 1 1 calc R U . . .
H7C H 1.0799 0.8134 0.5597 0.055 Uiso 1 1 calc R U . . .
C27 C 0.6907(3) 0.62876(18) 0.65336(16) 0.0249(5) Uani 1 1 d . . . . .
H27 H 0.6806 0.6586 0.7097 0.03 Uiso 1 1 calc R U . . .
C26 C 0.6438(2) 0.52620(17) 0.61805(16) 0.0201(5) Uani 1 1 d . . . . .
C15 C 0.8722(3) 0.1209(2) 0.07001(19) 0.0332(6) Uani 1 1 d . . . . .
H15A H 0.8405 0.054 0.0746 0.05 Uiso 1 1 calc R U . . .
H15B H 0.9754 0.1312 0.0615 0.05 Uiso 1 1 calc R U . . .
H15C H 0.8131 0.1298 0.0226 0.05 Uiso 1 1 calc R U . . .
C30 C 0.5788(3) 0.45736(18) 0.66815(17) 0.0235(5) Uani 1 1 d . . . . .
H30A H 0.5504 0.3896 0.6307 0.028 Uiso 1 1 calc R U . . .
H30B H 0.6551 0.4574 0.7126 0.028 Uiso 1 1 calc R U . . .
C16 C 0.9424(3) 0.1839(3) 0.2287(2) 0.0419(8) Uani 1 1 d . . . . .
H16A H 0.9307 0.2338 0.2788 0.063 Uiso 1 1 calc R U . . .
H16B H 1.0459 0.1917 0.2209 0.063 Uiso 1 1 calc R U . . .
H16C H 0.9074 0.1182 0.2352 0.063 Uiso 1 1 calc R U . . .
N2 N 0.4473(2) 0.48498(16) 0.70758(14) 0.0197(4) Uani 1 1 d . . . . .
H2D H 0.473(3) 0.534(2) 0.7475(19) 0.019(7) Uiso 1 1 d . . . . .
H2E H 0.400(3) 0.435(2) 0.7218(19) 0.023(7) Uiso 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
Co1 N1 2.041(2) . ?
Co1 N2 2.060(2) 2_666 ?
Co1 S2 2.270(2) . ?
Co1 S1 2.2773(16) . ?
S2 Si2 2.0827(16) . ?
S1 Si1 2.070(2) . ?
Si1 O2 1.626(2) . ?
Si1 O1 1.631(2) . ?
Si1 O3 1.6507(19) . ?
Si2 O4 1.627(2) . ?
Si2 O5 1.633(2) . ?
Si2 O6 1.647(2) . ?
O1 C1 1.446(3) . ?
O2 C5 1.444(3) . ?
O5 C17 1.445(3) . ?
O4 C13 1.445(3) . ?
O3 C9 1.454(3) . ?
O6 C21 1.456(3) . ?
C9 C12 1.514(4) . ?
C9 C11 1.527(4) . ?
C9 C10 1.532(4) . ?
C2 C1 1.512(4) . ?
C1 C4 1.512(4) . ?
C1 C3 1.530(4) . ?
C18 C17 1.526(3) . ?
C17 C20 1.519(4) . ?
C17 C19 1.522(4) . ?
C6 C5 1.514(4) . ?
C22 C21 1.511(4) . ?
C5 C8 1.516(4) . ?
C5 C7 1.519(4) . ?
C21 C23 1.519(4) . ?
C21 C24 1.525(4) . ?
C13 C14 1.520(4) . ?
C13 C16 1.520(4) . ?
C13 C15 1.524(4) . ?
C29 N1 1.342(3) . ?
C29 C28 1.376(4) . ?
N1 C25 1.345(3) . ?
C25 C26 1.380(4) . ?
C28 C27 1.382(4) . ?
C27 C26 1.385(4) . ?
C26 C30 1.504(4) . ?
C30 N2 1.478(3) . ?
N2 Co1 2.060(2) 2_666 ?

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
N1 Co1 N2 106.57(9) . 2_666 ?
N1 Co1 S2 105.10(8) . . ?
N2 Co1 S2 107.16(9) 2_666 . ?
N1 Co1 S1 110.15(8) . . ?
N2 Co1 S1 109.09(8) 2_666 . ?
S2 Co1 S1 118.14(6) . . ?
Si2 S2 Co1 109.63(7) . . ?
Si1 S1 Co1 109.60(6) . . ?
O2 Si1 O1 106.48(11) . . ?
O2 Si1 O3 103.34(11) . . ?
O1 Si1 O3 111.73(10) . . ?
O2 Si1 S1 115.21(9) . . ?
O1 Si1 S1 110.36(9) . . ?
O3 Si1 S1 109.55(9) . . ?
O4 Si2 O5 105.05(10) . . ?
O4 Si2 O6 111.58(10) . . ?
O5 Si2 O6 104.19(10) . . ?
O4 Si2 S2 113.43(8) . . ?
O5 Si2 S2 112.91(9) . . ?
O6 Si2 S2 109.28(8) . . ?
C1 O1 Si1 131.17(15) . . ?
C5 O2 Si1 134.00(16) . . ?
C17 O5 Si2 130.47(15) . . ?
C13 O4 Si2 133.33(15) . . ?
C9 O3 Si1 129.17(15) . . ?
C21 O6 Si2 130.60(14) . . ?
O3 C9 C12 108.9(2) . . ?
O3 C9 C11 105.6(2) . . ?
C12 C9 C11 110.6(2) . . ?
O3 C9 C10 111.2(2) . . ?
C12 C9 C10 110.9(2) . . ?
C11 C9 C10 109.6(2) . . ?
O1 C1 C2 105.6(2) . . ?
O1 C1 C4 108.9(2) . . ?
C2 C1 C4 110.5(3) . . ?
O1 C1 C3 110.8(2) . . ?
C2 C1 C3 110.3(3) . . ?
C4 C1 C3 110.6(2) . . ?
O5 C17 C20 110.42(19) . . ?
O5 C17 C19 109.0(2) . . ?
C20 C17 C19 111.1(2) . . ?
O5 C17 C18 105.28(19) . . ?
C20 C17 C18 110.5(2) . . ?
C19 C17 C18 110.3(2) . . ?
O2 C5 C6 108.3(2) . . ?
O2 C5 C8 111.5(2) . . ?
C6 C5 C8 110.1(3) . . ?
O2 C5 C7 105.7(2) . . ?
C6 C5 C7 110.9(2) . . ?
C8 C5 C7 110.1(2) . . ?
O6 C21 C22 106.34(19) . . ?
O6 C21 C23 112.0(2) . . ?
C22 C21 C23 109.7(2) . . ?
O6 C21 C24 107.3(2) . . ?
C22 C21 C24 110.9(2) . . ?
C23 C21 C24 110.4(2) . . ?
O4 C13 C14 109.8(2) . . ?
O4 C13 C16 109.1(2) . . ?
C14 C13 C16 110.7(2) . . ?
O4 C13 C15 105.7(2) . . ?
C14 C13 C15 110.1(2) . . ?
C16 C13 C15 111.3(2) . . ?
N1 C29 C28 122.1(2) . . ?
C29 N1 C25 117.6(2) . . ?
C29 N1 Co1 120.49(18) . . ?
C25 N1 Co1 121.84(16) . . ?
N1 C25 C26 123.7(2) . . ?
C29 C28 C27 119.9(2) . . ?
C28 C27 C26 118.6(2) . . ?
C25 C26 C27 118.0(2) . . ?
C25 C26 C30 119.4(2) . . ?
C27 C26 C30 122.6(2) . . ?
N2 C30 C26 114.0(2) . . ?
C30 N2 Co1 122.80(17) . 2_666 ?

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 H2E O3 0.85(3) 2.17(3) 2.978(4) 158(3) 2_666
N2 H2D O6 0.80(3) 2.18(3) 2.936(4) 157(3) 2_666

####################################################################### 
# 
# 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_dk_10
_database_code_depnum_ccdc_archive 'CCDC 1894273'
loop_
_audit_author_name
_audit_author_address
'Anna Dolega'
;University of GdaDsk
Poland
;
_audit_update_record             
;
2019-01-29 deposited with the CCDC.	2019-12-09 downloaded from the CCDC.
;

_audit_creation_date             2018-01-09T14:35:32-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

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

_chemical_formula_sum            'C35.50 H66 Co N4 O7.50 S2 Si2'
_chemical_formula_weight         848.15

#----------------------------------------------------------------------------#
#                   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                   9.556(9)
_cell_length_b                   13.484(7)
_cell_length_c                   20.611(14)
_cell_angle_alpha                99.29(5)
_cell_angle_beta                 101.10(6)
_cell_angle_gamma                108.21(6)
_cell_volume                     2405(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    1045
_cell_measurement_theta_min      2.19
_cell_measurement_theta_max      27.2

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

_exptl_crystal_description       plate
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.171
_exptl_crystal_F_000             908
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
2 1 -4 0.221
-1 4 0 0.213
2 -2 -3 0.2
-1 3 0 0.21
0 1 1 0.174
1 1 4 0.158
0 -1 -1 0.252
2 -6 1 0.371
1 0 3 0.16
1 -1 2 0.266
-1 0 2 0.135
-1 -2 2 0.314
-1 1 -4 0.145
-2 1 -6 0.154


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

_exptl_absorpt_coefficient_mu    0.538
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   
;
STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens, "The Evaluation of Absorption and Extinction in Single-Crystal
        Structure Analysis", published in
        F. R. Ahmed (Editor), "Crystallographic Computing",
        Munksgaard, Copenhagen (1970), 255 - 270
;
_exptl_absorpt_correction_T_min  0.7991
_exptl_absorpt_correction_T_max  0.9301

#----------------------------------------------------------------------------#
#                   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 Imaging Plate'
_diffrn_detector_area_resol_mean 6.67
_diffrn_measurement_device       '2-circle diffractometer'
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_reflns_av_R_equivalents  0.0401
_diffrn_reflns_av_unetI/netI     0.0424
_diffrn_reflns_number            18030
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.452
_diffrn_reflns_theta_max         25.997
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.98
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.98
_diffrn_reflns_point_group_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.98
_reflns_Friedel_coverage         0
_reflns_number_total             9265
_reflns_number_gt                7381
_reflns_threshold_expression     'I > 2σ(I)'

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

_computing_data_collection       
;
        X-Area WinXpose 2.0.22.0 (STOE, 2016)
;
_computing_cell_refinement       
;
        X-Area Recipe 1.33.0.0 (STOE, 2015)
;
_computing_data_reduction        'STOE X-Area'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_publication_material  
;
STOE & Cie GmbH, X-Area, software package for collecting single-crystal or
multi-domain crystal data on STOE area-detector diffractometers, for image
processing, for the correction and scaling of reflection intensities and
        for outlier rejection, version 1.77, Darmstadt 2016
;

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

_atom_sites_solution_hydrogens   mixed

#----------------------------------------------------------------------------#
#                   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)+(0.0740P)²+7.0490P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         9265
_refine_ls_number_parameters     503
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0863
_refine_ls_R_factor_gt           0.0664
_refine_ls_wR_factor_ref         0.1766
_refine_ls_wR_factor_gt          0.1629
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_restrained_S_all      1.06
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.671
_refine_diff_density_min         -1.626
_refine_diff_density_rms         0.094

#----------------------------------------------------------------------------#
#                   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
Co1 Co 0.84249(6) 0.49359(4) 0.27454(2) 0.02150(15) Uani 1 1 d . . . . .
S2 S 0.91568(10) 0.42509(7) 0.18276(5) 0.0223(2) Uani 1 1 d . . . . .
Si2 Si 0.73901(11) 0.28135(8) 0.13201(5) 0.0205(2) Uani 1 1 d . . . . .
S1 S 1.02438(12) 0.64936(8) 0.34372(5) 0.0307(2) Uani 1 1 d . . . . .
Si1 Si 1.00130(13) 0.77609(9) 0.30166(6) 0.0277(3) Uani 1 1 d . . . . .
O2 O 0.9702(3) 0.7529(2) 0.21965(13) 0.0260(6) Uani 1 1 d . . . . .
O4 O 0.6095(3) 0.2938(2) 0.07343(14) 0.0312(6) Uani 1 1 d . . . . .
O1 O 0.8523(4) 0.7972(2) 0.31901(14) 0.0354(7) Uani 1 1 d . . . . .
O3 O 1.1544(4) 0.8831(2) 0.33195(16) 0.0416(8) Uani 1 1 d . . . . .
O5 O 0.6530(3) 0.2427(2) 0.18899(15) 0.0325(7) Uani 1 1 d . . . . .
O6 O 0.7940(3) 0.1905(2) 0.09406(14) 0.0296(6) Uani 1 1 d . . . . .
N3 N 0.6345(4) 0.5089(3) 0.24802(17) 0.0257(7) Uani 1 1 d . . . . .
N1 N 0.8380(4) 0.4049(3) 0.34754(17) 0.0277(7) Uani 1 1 d . . . . .
C34 C 0.5532(5) 0.4764(3) 0.1830(2) 0.0294(9) Uani 1 1 d . . . . .
H34 H 0.5972 0.4552 0.1493 0.035 Uiso 1 1 calc R U . . .
C5 C 1.0676(5) 0.7586(3) 0.1735(2) 0.0302(9) Uani 1 1 d . . . . .
C13 C 0.5964(5) 0.3014(4) 0.0033(2) 0.0381(10) Uani 1 1 d . . . . .
C21 C 0.9289(5) 0.1623(3) 0.1042(2) 0.0308(9) Uani 1 1 d . . . . .
C33 C 0.4051(5) 0.4738(3) 0.1651(3) 0.0386(11) Uani 1 1 d . . . . .
H33 H 0.3499 0.4502 0.1196 0.046 Uiso 1 1 calc R U . . .
C25 C 0.8096(7) 0.4377(5) 0.4071(3) 0.0561(7) Uani 1 1 d . . . . .
H25 H 0.7841 0.499 0.4134 0.067 Uiso 1 1 calc R U . . .
C26 C 0.8162(8) 0.3855(5) 0.4602(3) 0.0561(7) Uani 1 1 d . . . . .
C16 C 0.7360(7) 0.3878(5) -0.0018(3) 0.0516(13) Uani 1 1 d . . . . .
H16A H 0.7458 0.4556 0.0256 0.077 Uiso 1 1 calc R U . . .
H16B H 0.7263 0.3923 -0.0484 0.077 Uiso 1 1 calc R U . . .
H16C H 0.8248 0.3707 0.0142 0.077 Uiso 1 1 calc R U . . .
C1 C 0.7704(6) 0.8612(4) 0.2914(2) 0.0396(11) Uani 1 1 d . . . . .
C15 C 0.5788(7) 0.1945(5) -0.0406(3) 0.0554(14) Uani 1 1 d . . . . .
H15A H 0.6715 0.1802 -0.0285 0.083 Uiso 1 1 calc R U . . .
H15B H 0.5575 0.1971 -0.0876 0.083 Uiso 1 1 calc R U . . .
H15C H 0.4962 0.1385 -0.0335 0.083 Uiso 1 1 calc R U . . .
C24 C 1.0001(5) 0.1796(4) 0.1796(2) 0.0405(11) Uani 1 1 d . . . . .
H24A H 1.0299 0.2541 0.2016 0.061 Uiso 1 1 calc R U . . .
H24B H 1.0882 0.1588 0.1852 0.061 Uiso 1 1 calc R U . . .
H24C H 0.9273 0.1368 0.1995 0.061 Uiso 1 1 calc R U . . .
C4 C 0.6621(5) 0.7973(4) 0.2226(3) 0.0440(11) Uani 1 1 d . . . . .
H4A H 0.7199 0.7852 0.1908 0.066 Uiso 1 1 calc R U . . .
H4B H 0.6003 0.8367 0.2064 0.066 Uiso 1 1 calc R U . . .
H4C H 0.5978 0.7294 0.2271 0.066 Uiso 1 1 calc R U . . .
C7 C 0.9701(6) 0.6791(4) 0.1078(2) 0.0392(10) Uani 1 1 d . . . . .
H7A H 0.9371 0.6082 0.1157 0.059 Uiso 1 1 calc R U . . .
H7B H 1.0284 0.6811 0.0747 0.059 Uiso 1 1 calc R U . . .
H7C H 0.8827 0.6975 0.0913 0.059 Uiso 1 1 calc R U . . .
N2 N 0.7832(5) 0.4216(4) 0.51934(19) 0.0440(10) Uani 1 1 d . . . . .
H2A H 0.6854 0.3996 0.5135 0.053 Uiso 1 1 d R U . . .
H2B H 0.8227 0.3969 0.5516 0.053 Uiso 1 1 d R U . . .
C22 C 1.0401(6) 0.2325(5) 0.0722(3) 0.0487(13) Uani 1 1 d . . . . .
H22A H 0.9966 0.2169 0.024 0.073 Uiso 1 1 calc R U . . .
H22B H 1.1335 0.2182 0.0804 0.073 Uiso 1 1 calc R U . . .
H22C H 1.0607 0.3068 0.0918 0.073 Uiso 1 1 calc R U . . .
C6 C 1.2033(6) 0.7285(5) 0.2018(3) 0.0468(12) Uani 1 1 d . . . . .
H6A H 1.2653 0.7803 0.2432 0.07 Uiso 1 1 calc R U . . .
H6B H 1.2626 0.7275 0.1692 0.07 Uiso 1 1 calc R U . . .
H6C H 1.1679 0.6585 0.211 0.07 Uiso 1 1 calc R U . . .
C30 C 0.5724(5) 0.5445(4) 0.2955(2) 0.0373(10) Uani 1 1 d . . . . .
H30 H 0.6317 0.5707 0.3402 0.045 Uiso 1 1 calc R U . . .
C9 C 1.2479(8) 0.9375(4) 0.3996(3) 0.0646(19) Uani 1 1 d . . . . .
C17 C 0.5181(5) 0.1527(3) 0.1855(2) 0.0371(10) Uani 1 1 d D . . . .
C23 C 0.8769(7) 0.0449(4) 0.0680(3) 0.0530(14) Uani 1 1 d . . . . .
H23A H 0.8102 0.0019 0.0903 0.08 Uiso 1 1 calc R U . . .
H23B H 0.964 0.0236 0.0691 0.08 Uiso 1 1 calc R U . . .
H23C H 0.8234 0.0348 0.0215 0.08 Uiso 1 1 calc R U . . .
C32 C 0.3389(5) 0.5061(4) 0.2145(3) 0.0408(11) Uani 1 1 d . . . . .
H32 H 0.2381 0.5023 0.2029 0.049 Uiso 1 1 calc R U . . .
C2 C 0.8791(7) 0.9654(4) 0.2846(3) 0.0570(15) Uani 1 1 d . . . . .
H2C H 0.9456 1.0055 0.3285 0.085 Uiso 1 1 calc R U . . .
H2D H 0.8222 1.0067 0.2666 0.085 Uiso 1 1 calc R U . . .
H2E H 0.9386 0.9502 0.2544 0.085 Uiso 1 1 calc R U . . .
C3 C 0.6767(10) 0.8803(6) 0.3410(3) 0.083(2) Uani 1 1 d . . . . .
H3A H 0.6162 0.8125 0.3473 0.124 Uiso 1 1 calc R U . . .
H3B H 0.611 0.916 0.323 0.124 Uiso 1 1 calc R U . . .
H3C H 0.744 0.9242 0.384 0.124 Uiso 1 1 calc R U . . .
N4 N 0.3682(6) 0.5795(4) 0.3359(3) 0.0610(14) Uani 1 1 d . . . . .
H4D H 0.3003 0.6066 0.321 0.073 Uiso 1 1 d R U . . .
H4E H 0.3247 0.5257 0.3522 0.073 Uiso 1 1 d R U . . .
C12 C 1.1501(10) 0.9409(6) 0.4492(3) 0.093(3) Uani 1 1 d . . . . .
H12A H 1.0801 0.9756 0.4345 0.139 Uiso 1 1 calc R U . . .
H12B H 1.2142 0.9804 0.4937 0.139 Uiso 1 1 calc R U . . .
H12C H 1.0941 0.869 0.4509 0.139 Uiso 1 1 calc R U . . .
C10 C 1.3569(7) 0.8799(4) 0.4206(4) 0.074(2) Uani 1 1 d . . . . .
H10A H 1.3004 0.8107 0.4264 0.111 Uiso 1 1 calc R U . . .
H10B H 1.43 0.9217 0.4627 0.111 Uiso 1 1 calc R U . . .
H10C H 1.4091 0.8708 0.3859 0.111 Uiso 1 1 calc R U . . .
C8 C 1.1180(6) 0.8719(4) 0.1628(3) 0.0513(13) Uani 1 1 d . . . . .
H8A H 1.0299 0.8898 0.1469 0.077 Uiso 1 1 calc R U . . .
H8B H 1.1766 0.876 0.1297 0.077 Uiso 1 1 calc R U . . .
H8C H 1.1794 0.9216 0.2051 0.077 Uiso 1 1 calc R U . . .
C31 C 0.4245(6) 0.5443(4) 0.2816(3) 0.0415(11) Uani 1 1 d . . . . .
C29 C 0.8761(8) 0.3184(5) 0.3381(3) 0.0561(7) Uani 1 1 d . . . . .
H29 H 0.8994 0.2962 0.2976 0.067 Uiso 1 1 calc R U . . .
C14 C 0.4550(7) 0.3290(6) -0.0171(3) 0.0665(18) Uani 1 1 d . . . . .
H14A H 0.3683 0.2739 -0.0122 0.1 Uiso 1 1 calc R U . . .
H14B H 0.4391 0.3342 -0.0637 0.1 Uiso 1 1 calc R U . . .
H14C H 0.468 0.3966 0.0115 0.1 Uiso 1 1 calc R U . . .
C27 C 0.8549(7) 0.2951(5) 0.4495(3) 0.0561(7) Uani 1 1 d . . . . .
H27 H 0.8628 0.2581 0.4835 0.067 Uiso 1 1 calc R U . . .
C11 C 1.3355(10) 1.0491(5) 0.3941(4) 0.108(4) Uani 1 1 d . . . . .
H11A H 1.3903 1.0442 0.36 0.162 Uiso 1 1 calc R U . . .
H11B H 1.4063 1.0891 0.4372 0.162 Uiso 1 1 calc R U . . .
H11C H 1.2657 1.085 0.3817 0.162 Uiso 1 1 calc R U . . .
C20B C 0.5633(8) 0.0643(5) 0.2027(5) 0.0391(19) Uani 0.666(8) 1 d D . P A 1
H20A H 0.624 0.0472 0.1737 0.059 Uiso 0.666(8) 1 calc R U P A 1
H20B H 0.4738 0.0024 0.1965 0.059 Uiso 0.666(8) 1 calc R U P A 1
H20C H 0.6216 0.0852 0.2494 0.059 Uiso 0.666(8) 1 calc R U P A 1
C28 C 0.8819(7) 0.2598(5) 0.3880(3) 0.0561(7) Uani 1 1 d . . . . .
H28 H 0.9039 0.1971 0.3798 0.067 Uiso 1 1 calc R U . . .
C18B C 0.4039(7) 0.1154(6) 0.1134(4) 0.045(2) Uani 0.666(8) 1 d D . P A 1
H18A H 0.378 0.175 0.1022 0.068 Uiso 0.666(8) 1 calc R U P A 1
H18B H 0.3132 0.0588 0.1135 0.068 Uiso 0.666(8) 1 calc R U P A 1
H18C H 0.4503 0.0896 0.0803 0.068 Uiso 0.666(8) 1 calc R U P A 1
C19B C 0.4370(8) 0.1957(6) 0.2336(4) 0.045(2) Uani 0.666(8) 1 d D . P A 1
H19A H 0.5025 0.2209 0.279 0.067 Uiso 0.666(8) 1 calc R U P A 1
H19B H 0.3451 0.1393 0.2328 0.067 Uiso 0.666(8) 1 calc R U P A 1
H19C H 0.4121 0.2539 0.2195 0.067 Uiso 0.666(8) 1 calc R U P A 1
C20A C 0.3848(12) 0.1823(12) 0.1671(10) 0.051(5) Uani 0.334(8) 1 d D . P A 2
H20D H 0.3932 0.2435 0.2009 0.076 Uiso 0.334(8) 1 calc R U P A 2
H20E H 0.2948 0.1231 0.1648 0.076 Uiso 0.334(8) 1 calc R U P A 2
H20F H 0.3783 0.2 0.1236 0.076 Uiso 0.334(8) 1 calc R U P A 2
C18A C 0.5306(17) 0.0510(8) 0.1463(9) 0.043(4) Uani 0.334(8) 1 d D . P A 2
H18D H 0.5133 0.0505 0.0988 0.064 Uiso 0.334(8) 1 calc R U P A 2
H18E H 0.4557 -0.011 0.1524 0.064 Uiso 0.334(8) 1 calc R U P A 2
H18F H 0.6306 0.0494 0.1631 0.064 Uiso 0.334(8) 1 calc R U P A 2
C19A C 0.5494(17) 0.1363(13) 0.2590(6) 0.056(5) Uani 0.334(8) 1 d D . P A 2
H19D H 0.6468 0.1282 0.2708 0.084 Uiso 0.334(8) 1 calc R U P A 2
H19E H 0.4711 0.0729 0.2615 0.084 Uiso 0.334(8) 1 calc R U P A 2
H19F H 0.5497 0.1976 0.2901 0.084 Uiso 0.334(8) 1 calc R U P A 2
O8A O 0.3138(13) 0.3984(8) 0.4028(6) 0.051(3) Uiso 0.434(16) 1 d . . P B 5
O8B O 0.3748(15) 0.4170(9) 0.4315(7) 0.039(4) Uiso 0.316(16) 1 d . . P B 6
C36A C 0.352(2) 0.3278(12) 0.3644(8) 0.060(4) Uiso 0.434(16) 1 d . . P B 5
C36B C 0.264(3) 0.3212(15) 0.3562(10) 0.053(5) Uiso 0.316(16) 1 d . . P B 6
C35A C 0.7948(17) 0.7423(10) 0.4751(6) 0.036(3) Uiso 0.419(14) 1 d . . P C 3
O7A O 0.6472(12) 0.6763(9) 0.4608(5) 0.051(3) Uiso 0.419(14) 1 d . . P C 3
C35B C 0.734(3) 0.7201(18) 0.4715(10) 0.052(5) Uiso 0.331(14) 1 d . . P C 4
O7B O 0.6382(12) 0.6099(10) 0.4682(5) 0.046(4) Uiso 0.331(14) 1 d . . P C 4



#----------------------------------------------------------------------------#
#                   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
Co1 N3 2.041(4) . ?
Co1 N1 2.066(3) . ?
Co1 S1 2.294(3) . ?
Co1 S2 2.2956(18) . ?
S2 Si2 2.079(3) . ?
Si2 O5 1.621(3) . ?
Si2 O4 1.625(3) . ?
Si2 O6 1.625(3) . ?
S1 Si1 2.0883(18) . ?
Si1 O2 1.619(3) . ?
Si1 O3 1.628(4) . ?
Si1 O1 1.629(4) . ?
O2 C5 1.448(5) . ?
O4 C13 1.449(5) . ?
O1 C1 1.446(5) . ?
O3 C9 1.437(6) . ?
O5 C17 1.448(5) . ?
O6 C21 1.441(5) . ?
N3 C34 1.338(5) . ?
N3 C30 1.338(5) . ?
N1 C29 1.324(6) . ?
N1 C25 1.343(6) . ?
C34 C33 1.380(6) . ?
C5 C7 1.506(6) . ?
C5 C6 1.518(6) . ?
C5 C8 1.519(6) . ?
C13 C16 1.507(7) . ?
C13 C14 1.513(6) . ?
C13 C15 1.515(7) . ?
C21 C23 1.515(6) . ?
C21 C24 1.518(6) . ?
C21 C22 1.519(6) . ?
C33 C32 1.380(7) . ?
C25 C26 1.394(7) . ?
C26 N2 1.369(6) . ?
C26 C27 1.377(7) . ?
C1 C2 1.509(8) . ?
C1 C4 1.519(7) . ?
C1 C3 1.525(7) . ?
C30 C31 1.386(6) . ?
C9 C11 1.510(9) . ?
C9 C12 1.517(11) . ?
C9 C10 1.522(7) . ?
C17 C20A 1.452(9) . ?
C17 C20B 1.460(6) . ?
C17 C19B 1.521(7) . ?
C17 C18A 1.526(8) . ?
C17 C19A 1.553(9) . ?
C17 C18B 1.562(7) . ?
C32 C31 1.385(8) . ?
N4 C31 1.411(6) . ?
C29 C28 1.398(7) . ?
C27 C28 1.381(7) . ?
O8A C36A 1.324(17) . ?
O8B C36B 1.75(3) . ?
C35A O7A 1.356(16) . ?
C35B O7B 1.46(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
N3 Co1 N1 108.06(14) . . ?
N3 Co1 S1 111.84(12) . . ?
N1 Co1 S1 95.93(12) . . ?
N3 Co1 S2 113.04(12) . . ?
N1 Co1 S2 113.38(11) . . ?
S1 Co1 S2 113.31(8) . . ?
Si2 S2 Co1 105.84(8) . . ?
O5 Si2 O4 105.23(17) . . ?
O5 Si2 O6 112.71(17) . . ?
O4 Si2 O6 105.28(16) . . ?
O5 Si2 S2 105.35(13) . . ?
O4 Si2 S2 114.03(14) . . ?
O6 Si2 S2 114.07(13) . . ?
Si1 S1 Co1 107.45(8) . . ?
O2 Si1 O3 106.03(18) . . ?
O2 Si1 O1 106.09(16) . . ?
O3 Si1 O1 111.67(19) . . ?
O2 Si1 S1 115.11(12) . . ?
O3 Si1 S1 111.02(13) . . ?
O1 Si1 S1 106.89(13) . . ?
C5 O2 Si1 134.0(3) . . ?
C13 O4 Si2 134.4(3) . . ?
C1 O1 Si1 129.1(3) . . ?
C9 O3 Si1 133.2(4) . . ?
C17 O5 Si2 132.6(3) . . ?
C21 O6 Si2 136.6(3) . . ?
C34 N3 C30 118.7(4) . . ?
C34 N3 Co1 120.3(3) . . ?
C30 N3 Co1 120.9(3) . . ?
C29 N1 C25 118.7(4) . . ?
C29 N1 Co1 119.4(3) . . ?
C25 N1 Co1 121.6(3) . . ?
N3 C34 C33 121.1(4) . . ?
O2 C5 C7 105.9(3) . . ?
O2 C5 C6 110.5(4) . . ?
C7 C5 C6 110.3(4) . . ?
O2 C5 C8 108.1(4) . . ?
C7 C5 C8 110.5(4) . . ?
C6 C5 C8 111.4(4) . . ?
O4 C13 C16 110.0(4) . . ?
O4 C13 C14 105.4(4) . . ?
C16 C13 C14 111.1(5) . . ?
O4 C13 C15 109.8(4) . . ?
C16 C13 C15 109.8(5) . . ?
C14 C13 C15 110.7(4) . . ?
O6 C21 C23 105.8(4) . . ?
O6 C21 C24 110.8(3) . . ?
C23 C21 C24 111.0(4) . . ?
O6 C21 C22 107.7(3) . . ?
C23 C21 C22 111.0(4) . . ?
C24 C21 C22 110.4(4) . . ?
C34 C33 C32 120.0(4) . . ?
N1 C25 C26 124.1(5) . . ?
N2 C26 C27 121.9(4) . . ?
N2 C26 C25 121.5(5) . . ?
C27 C26 C25 116.6(5) . . ?
O1 C1 C2 111.0(4) . . ?
O1 C1 C4 109.5(4) . . ?
C2 C1 C4 110.3(4) . . ?
O1 C1 C3 105.3(4) . . ?
C2 C1 C3 111.8(5) . . ?
C4 C1 C3 108.7(5) . . ?
N3 C30 C31 123.5(4) . . ?
O3 C9 C11 104.7(5) . . ?
O3 C9 C12 110.7(5) . . ?
C11 C9 C12 111.4(6) . . ?
O3 C9 C10 109.0(4) . . ?
C11 C9 C10 110.3(6) . . ?
C12 C9 C10 110.6(6) . . ?
O5 C17 C20A 108.9(6) . . ?
O5 C17 C20B 109.3(4) . . ?
O5 C17 C19B 105.8(4) . . ?
C20B C17 C19B 114.2(5) . . ?
O5 C17 C18A 108.2(6) . . ?
C20A C17 C18A 122.1(10) . . ?
O5 C17 C19A 102.1(6) . . ?
C20A C17 C19A 113.1(10) . . ?
C18A C17 C19A 100.5(10) . . ?
O5 C17 C18B 111.5(4) . . ?
C20B C17 C18B 110.5(5) . . ?
C19B C17 C18B 105.5(5) . . ?
C33 C32 C31 119.2(4) . . ?
C32 C31 C30 117.3(4) . . ?
C32 C31 N4 123.8(5) . . ?
C30 C31 N4 118.9(5) . . ?
N1 C29 C28 120.9(5) . . ?
C26 C27 C28 119.8(5) . . ?
C27 C28 C29 119.8(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
N2 H2B S1 0.86 2.64 3.498(5) 171.4 2_766
N4 H4D S1 0.87 2.97 3.714(5) 144.2 1_455
N4 H4E O8A 0.87 2.13 2.950(11) 156.3 .
N4 H4E O8B 0.87 2.44 3.182(13) 143.4 .

####################################################################### 
# 
# 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_darkowal_2_pl_sq
_database_code_depnum_ccdc_archive 'CCDC 1894276'
loop_
_audit_author_name
_audit_author_address
'Anna Dolega'
;GdaDsk University of Technology
Poland
;
_audit_update_record             
;
2019-01-29 deposited with the CCDC.	2019-12-09 downloaded from the CCDC.
;

_audit_creation_date             2018-03-15T23:04:19-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

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

_chemical_formula_sum            'C30 H62 Co N2 O6 S2 Si2'
_chemical_formula_weight         726.04
_chemical_absolute_configuration unk

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

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P c a 21'
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_Int_Tables_number      29
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x+1/2, y, z+1/2'
'x+1/2, -y, z'
_cell_length_a                   27.991(3)
_cell_length_b                   9.623(3)
_cell_length_c                   16.419(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4422.6(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    15941
_cell_measurement_theta_min      2.11
_cell_measurement_theta_max      29.51

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

_exptl_crystal_description       needle
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.265
_exptl_crystal_size_mid          0.149
_exptl_crystal_size_min          0.071
_exptl_crystal_density_diffrn    1.09
_exptl_crystal_F_000             1564
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-5 -1 1 0.094
-1 4 3 0.031
-1 0 0 0.092
1 0 0 0.173
-5 0 -2 0.097
0 -3 -2 0.04
0 0 1 0.05
0 0 -1 0.051


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

_exptl_absorpt_coefficient_mu    0.571
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   
;
STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens, "The Evaluation of Absorption and Extinction in Single-Crystal
        Structure Analysis", published in
        F. R. Ahmed (Editor), "Crystallographic Computing",
        Munksgaard, Copenhagen (1970), 255 - 270
;
_exptl_absorpt_correction_T_min  0.9065
_exptl_absorpt_correction_T_max  0.9576

#----------------------------------------------------------------------------#
#                   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 Imaging Plate'
_diffrn_detector_area_resol_mean 6.67
_diffrn_measurement_device       '2-circle diffractometer'
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_reflns_av_R_equivalents  0.1237
_diffrn_reflns_av_unetI/netI     0.0799
_diffrn_reflns_number            30977
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.116
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.999
_reflns_Friedel_coverage         0.929
_reflns_number_total             8288
_reflns_number_gt                5846
_reflns_threshold_expression     'I > 2σ(I)'

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

_computing_data_collection       
;
        X-Area WinXpose 2.0.22.0 (STOE, 2016)
;
_computing_cell_refinement       
;
        X-Area Recipe 1.33.0.0 (STOE, 2015)
;
_computing_data_reduction        'STOE X-Area'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_publication_material  
;
STOE & Cie GmbH, X-Area, software package for collecting single-crystal or
multi-domain crystal data on STOE area-detector diffractometers, for image
processing, for the correction and scaling of reflection intensities and
        for outlier rejection, version 1.77, Darmstadt 2016
;

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

_atom_sites_solution_hydrogens   geom

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

_refine_special_details          
;
 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)+(0.0931P)²+25.8228P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_number_reflns         8288
_refine_ls_number_parameters     324
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1339
_refine_ls_R_factor_gt           0.0942
_refine_ls_wR_factor_ref         0.2413
_refine_ls_wR_factor_gt          0.2155
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      1.037
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.42(4)
_refine_diff_density_max         0.983
_refine_diff_density_min         -0.481
_refine_diff_density_rms         0.116

#----------------------------------------------------------------------------#
#                   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
Co1 Co 0.50291(4) 0.29927(11) 0.00769(8) 0.0215(2) Uani 1 1 d . . . . .
S1 S 0.57055(7) 0.1656(2) 0.01358(18) 0.0317(5) Uani 1 1 d . . . . .
S2 S 0.43732(8) 0.1601(3) -0.01761(15) 0.0299(5) Uani 1 1 d . . . . .
Si2 Si 0.37902(8) 0.2929(3) -0.01673(18) 0.0365(7) Uani 1 1 d . . . . .
Si1 Si 0.62690(9) 0.2917(3) -0.02050(18) 0.0350(7) Uani 1 1 d . . . . .
O1 O 0.6354(2) 0.2966(10) -0.1189(5) 0.057(2) Uani 1 1 d . . . . .
O2 O 0.6145(3) 0.4487(8) 0.0030(7) 0.067(3) Uani 1 1 d . . . . .
O5 O 0.3959(2) 0.4410(8) -0.0546(6) 0.055(2) Uani 1 1 d . . . . .
O4 O 0.3331(2) 0.2277(7) -0.0666(5) 0.0406(19) Uani 1 1 d . . . . .
O3 O 0.6776(2) 0.2394(7) 0.0160(5) 0.0450(18) Uani 1 1 d . . . . .
O6 O 0.3578(3) 0.3301(10) 0.0726(6) 0.074(3) Uani 1 1 d . . . . .
N5 N 0.4970(2) 0.4070(9) 0.1134(5) 0.0267(19) Uani 1 1 d . . . . .
N1 N 0.4984(3) 0.5689(9) 0.4098(5) 0.0285(19) Uani 1 1 d . . . . .
H1A H 0.5277 0.5342 0.404 0.034 Uiso 1 1 calc R U . . .
H1B H 0.4785 0.4985 0.4186 0.034 Uiso 1 1 calc R U . . .
C30 C 0.4849(3) 0.6398(9) 0.3364(5) 0.022(2) Uani 1 1 d . . . . .
H30A H 0.504 0.7235 0.3318 0.027 Uiso 1 1 calc R U . . .
H30B H 0.4518 0.6682 0.3414 0.027 Uiso 1 1 calc R U . . .
C13 C 0.3276(4) 0.1611(13) -0.1421(7) 0.047(3) Uani 1 1 d . . . . .
C27 C 0.4903(3) 0.5572(10) 0.2585(5) 0.0224(19) Uani 1 1 d . . . . .
C1 C 0.6577(5) 0.1871(17) -0.1722(8) 0.069(4) Uani 1 1 d . . . . .
C2 C 0.7111(6) 0.210(2) -0.1732(10) 0.107(4) Uani 1 1 d . . . . .
H2A H 0.7176 0.3065 -0.1845 0.16 Uiso 1 1 calc R U . . .
H2B H 0.7253 0.1535 -0.2146 0.16 Uiso 1 1 calc R U . . .
H2C H 0.7242 0.1862 -0.1211 0.16 Uiso 1 1 calc R U . . .
C10 C 0.6713(6) 0.2809(16) 0.1591(9) 0.078(5) Uani 1 1 d . . . . .
H10A H 0.6733 0.3767 0.1431 0.117 Uiso 1 1 calc R U . . .
H10B H 0.6881 0.2679 0.2095 0.117 Uiso 1 1 calc R U . . .
H10C H 0.6384 0.2554 0.1661 0.117 Uiso 1 1 calc R U . . .
C14 C 0.3369(7) 0.0054(19) -0.1285(15) 0.117(2) Uani 1 1 d . . . . .
H14A H 0.3705 -0.0096 -0.1204 0.176 Uiso 1 1 calc R U . . .
H14B H 0.3265 -0.0459 -0.1754 0.176 Uiso 1 1 calc R U . . .
H14C H 0.3197 -0.0255 -0.0813 0.176 Uiso 1 1 calc R U . . .
C15 C 0.2760(4) 0.1839(18) -0.1694(10) 0.089(5) Uani 1 1 d . . . . .
H15A H 0.2546 0.1554 -0.1268 0.134 Uiso 1 1 calc R U . . .
H15B H 0.2698 0.13 -0.2174 0.134 Uiso 1 1 calc R U . . .
H15C H 0.2711 0.2806 -0.1811 0.134 Uiso 1 1 calc R U . . .
C16 C 0.3624(6) 0.2179(16) -0.2047(8) 0.078(5) Uani 1 1 d . . . . .
H16A H 0.3513 0.3064 -0.2239 0.117 Uiso 1 1 calc R U . . .
H16B H 0.3647 0.1545 -0.2497 0.117 Uiso 1 1 calc R U . . .
H16C H 0.3933 0.2288 -0.1802 0.117 Uiso 1 1 calc R U . . .
C9 C 0.6931(5) 0.1928(14) 0.0953(8) 0.061(4) Uani 1 1 d . . . . .
C5 C 0.6390(8) 0.5736(15) -0.0220(13) 0.112(7) Uani 1 1 d . . . . .
C6 C 0.6211(6) 0.632(2) -0.0990(15) 0.117(2) Uani 1 1 d . . . . .
H6A H 0.6255 0.5661 -0.1421 0.176 Uiso 1 1 calc R U . . .
H6B H 0.6384 0.7159 -0.1115 0.176 Uiso 1 1 calc R U . . .
H6C H 0.5877 0.6535 -0.0936 0.176 Uiso 1 1 calc R U . . .
C18 C 0.3791(6) 0.6577(19) 0.0106(15) 0.117(2) Uani 1 1 d . . . . .
H18A H 0.3534 0.6376 0.0476 0.176 Uiso 1 1 calc R U . . .
H18B H 0.3798 0.7557 -0.0004 0.176 Uiso 1 1 calc R U . . .
H18C H 0.4088 0.6297 0.0346 0.176 Uiso 1 1 calc R U . . .
C11 C 0.6846(5) 0.0427(13) 0.1015(9) 0.059(4) Uani 1 1 d . . . . .
H11A H 0.6509 0.0247 0.0988 0.089 Uiso 1 1 calc R U . . .
H11B H 0.697 0.0092 0.1523 0.089 Uiso 1 1 calc R U . . .
H11C H 0.7004 -0.0039 0.0573 0.089 Uiso 1 1 calc R U . . .
C17 C 0.3712(5) 0.5768(15) -0.0705(12) 0.086(5) Uani 1 1 d . . . . .
C20 C 0.3210(6) 0.556(2) -0.0788(15) 0.117(2) Uani 1 1 d . . . . .
H20A H 0.3152 0.4829 -0.1177 0.176 Uiso 1 1 calc R U . . .
H20B H 0.3062 0.64 -0.0974 0.176 Uiso 1 1 calc R U . . .
H20C H 0.3077 0.5298 -0.0271 0.176 Uiso 1 1 calc R U . . .
C12 C 0.7461(5) 0.2214(16) 0.0958(11) 0.113(5) Uani 1 1 d . . . . .
H12A H 0.7614 0.1662 0.0547 0.17 Uiso 1 1 calc R U . . .
H12B H 0.7591 0.1982 0.1482 0.17 Uiso 1 1 calc R U . . .
H12C H 0.7516 0.3181 0.0848 0.17 Uiso 1 1 calc R U . . .
C26 C 0.5299(6) 0.573(2) 0.2089(10) 0.103(3) Uani 1 1 d . . . . .
H26 H 0.5537 0.6376 0.2208 0.11(6) Uiso 1 1 calc R . . . .
C3 C 0.6510(6) 0.040(2) -0.1435(10) 0.107(4) Uani 1 1 d . . . . .
H3A H 0.6622 0.0322 -0.0884 0.16 Uiso 1 1 calc R U . . .
H3B H 0.6689 -0.0215 -0.1778 0.16 Uiso 1 1 calc R U . . .
H3C H 0.6178 0.0165 -0.1458 0.16 Uiso 1 1 calc R U . . .
C25 C 0.5324(6) 0.486(2) 0.1381(10) 0.103(3) Uani 1 1 d . . . . .
H25 H 0.5606 0.4849 0.1083 0.124 Uiso 1 1 calc R U . . .
C7 C 0.6319(7) 0.6747(19) 0.0452(14) 0.117(2) Uani 1 1 d . . . . .
H7A H 0.6014 0.6586 0.0704 0.176 Uiso 1 1 calc R U . . .
H7B H 0.6328 0.7675 0.0238 0.176 Uiso 1 1 calc R U . . .
H7C H 0.6568 0.6634 0.0849 0.176 Uiso 1 1 calc R U . . .
C28 C 0.4581(6) 0.468(2) 0.2351(10) 0.103(3) Uani 1 1 d . . . . .
H28 H 0.4324 0.4517 0.2697 0.124 Uiso 1 1 calc R U . . .
C21 C 0.3285(7) 0.247(2) 0.1254(9) 0.119(7) Uani 1 1 d . . . . .
C22 C 0.3283(7) 0.1051(19) 0.1178(15) 0.117(2) Uani 1 1 d . . . . .
H22A H 0.3144 0.0798 0.0665 0.176 Uiso 1 1 calc R U . . .
H22B H 0.3099 0.0651 0.1613 0.176 Uiso 1 1 calc R U . . .
H22C H 0.3605 0.071 0.1204 0.176 Uiso 1 1 calc R U . . .
C23 C 0.2750(6) 0.287(2) 0.1054(15) 0.117(2) Uani 1 1 d . . . . .
H23A H 0.2702 0.384 0.1161 0.176 Uiso 1 1 calc R U . . .
H23B H 0.2539 0.2331 0.1389 0.176 Uiso 1 1 calc R U . . .
H23C H 0.2685 0.2681 0.0491 0.176 Uiso 1 1 calc R U . . .
C29 C 0.4595(6) 0.398(2) 0.1629(10) 0.103(3) Uani 1 1 d . . . . .
H29 H 0.4338 0.3417 0.1482 0.124 Uiso 1 1 calc R U . . .
C19 C 0.3940(6) 0.641(2) -0.1404(14) 0.117(2) Uani 1 1 d . . . . .
H19A H 0.4251 0.6017 -0.1482 0.176 Uiso 1 1 calc R U . . .
H19B H 0.397 0.7395 -0.1311 0.176 Uiso 1 1 calc R U . . .
H19C H 0.3749 0.6257 -0.1881 0.176 Uiso 1 1 calc R U . . .
C8 C 0.6973(6) 0.541(2) -0.0381(14) 0.117(2) Uani 1 1 d . . . . .
H8A H 0.7108 0.4988 0.0096 0.176 Uiso 1 1 calc R U . . .
H8B H 0.7136 0.6264 -0.0495 0.176 Uiso 1 1 calc R U . . .
H8C H 0.7007 0.479 -0.0835 0.176 Uiso 1 1 calc R U . . .
C24 C 0.3339(6) 0.300(2) 0.2070(14) 0.117(2) Uani 1 1 d . . . . .
H24A H 0.3673 0.3046 0.2205 0.176 Uiso 1 1 calc R U . . .
H24B H 0.3179 0.2394 0.2447 0.176 Uiso 1 1 calc R U . . .
H24C H 0.3202 0.3912 0.2103 0.176 Uiso 1 1 calc R U . . .
C4 C 0.6393(6) 0.229(2) -0.2541(10) 0.107(4) Uani 1 1 d . . . . .
H4A H 0.605 0.233 -0.2526 0.16 Uiso 1 1 calc R U . . .
H4B H 0.6493 0.1626 -0.2941 0.16 Uiso 1 1 calc R U . . .
H4C H 0.6517 0.3192 -0.268 0.16 Uiso 1 1 calc R U . . .



#----------------------------------------------------------------------------#
#                   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
Co1 N5 2.029(8) . ?
Co1 N1 2.048(8) 2_664 ?
Co1 S1 2.291(2) . ?
Co1 S2 2.310(3) . ?
S1 Si1 2.068(3) . ?
S2 Si2 2.073(3) . ?
Si2 O6 1.622(9) . ?
Si2 O5 1.625(9) . ?
Si2 O4 1.648(7) . ?
Si1 O2 1.597(9) . ?
Si1 O3 1.620(6) . ?
Si1 O1 1.634(8) . ?
O1 C1 1.507(17) . ?
O2 C5 1.443(19) . ?
O5 C17 1.502(16) . ?
O4 C13 1.403(14) . ?
O3 C9 1.444(14) . ?
O6 C21 1.44(2) . ?
N5 C25 1.311(18) . ?
N5 C29 1.331(17) . ?
N1 C30 1.435(11) . ?
N1 Co1 2.048(8) 2_665 ?
N1 H1A 0.89 . ?
N1 H1B 0.89 . ?
C30 C27 1.513(11) . ?
C30 H30A 0.97 . ?
C30 H30B 0.97 . ?
C13 C16 1.519(18) . ?
C13 C15 1.529(16) . ?
C13 C14 1.54(2) . ?
C27 C28 1.302(18) . ?
C27 C26 1.383(17) . ?
C1 C4 1.50(2) . ?
C1 C3 1.50(3) . ?
C1 C2 1.51(2) . ?
C2 H2A 0.96 . ?
C2 H2B 0.96 . ?
C2 H2C 0.96 . ?
C10 C9 1.481(19) . ?
C10 H10A 0.96 . ?
C10 H10B 0.96 . ?
C10 H10C 0.96 . ?
C14 H14A 0.96 . ?
C14 H14B 0.96 . ?
C14 H14C 0.96 . ?
C15 H15A 0.96 . ?
C15 H15B 0.96 . ?
C15 H15C 0.96 . ?
C16 H16A 0.96 . ?
C16 H16B 0.96 . ?
C16 H16C 0.96 . ?
C9 C11 1.466(17) . ?
C9 C12 1.509(19) . ?
C5 C6 1.47(3) . ?
C5 C7 1.48(3) . ?
C5 C8 1.68(3) . ?
C6 H6A 0.96 . ?
C6 H6B 0.96 . ?
C6 H6C 0.96 . ?
C18 C17 1.56(3) . ?
C18 H18A 0.96 . ?
C18 H18B 0.96 . ?
C18 H18C 0.96 . ?
C11 H11A 0.96 . ?
C11 H11B 0.96 . ?
C11 H11C 0.96 . ?
C17 C20 1.43(2) . ?
C17 C19 1.45(3) . ?
C20 H20A 0.96 . ?
C20 H20B 0.96 . ?
C20 H20C 0.96 . ?
C12 H12A 0.96 . ?
C12 H12B 0.96 . ?
C12 H12C 0.96 . ?
C26 C25 1.44(2) . ?
C26 H26 0.93 . ?
C3 H3A 0.96 . ?
C3 H3B 0.96 . ?
C3 H3C 0.96 . ?
C25 H25 0.93 . ?
C7 H7A 0.96 . ?
C7 H7B 0.96 . ?
C7 H7C 0.96 . ?
C28 C29 1.37(2) . ?
C28 H28 0.93 . ?
C21 C22 1.37(3) . ?
C21 C24 1.44(3) . ?
C21 C23 1.58(3) . ?
C22 H22A 0.96 . ?
C22 H22B 0.96 . ?
C22 H22C 0.96 . ?
C23 H23A 0.96 . ?
C23 H23B 0.96 . ?
C23 H23C 0.96 . ?
C29 H29 0.93 . ?
C19 H19A 0.96 . ?
C19 H19B 0.96 . ?
C19 H19C 0.96 . ?
C8 H8A 0.96 . ?
C8 H8B 0.96 . ?
C8 H8C 0.96 . ?
C24 H24A 0.96 . ?
C24 H24B 0.96 . ?
C24 H24C 0.96 . ?
C4 H4A 0.96 . ?
C4 H4B 0.96 . ?
C4 H4C 0.96 . ?

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
N5 Co1 N1 110.7(3) . 2_664 ?
N5 Co1 S1 108.5(2) . . ?
N1 Co1 S1 113.3(2) 2_664 . ?
N5 Co1 S2 112.7(2) . . ?
N1 Co1 S2 101.7(2) 2_664 . ?
S1 Co1 S2 109.80(9) . . ?
Si1 S1 Co1 106.81(12) . . ?
Si2 S2 Co1 105.48(13) . . ?
O6 Si2 O5 105.0(5) . . ?
O6 Si2 O4 104.4(4) . . ?
O5 Si2 O4 111.8(4) . . ?
O6 Si2 S2 115.5(4) . . ?
O5 Si2 S2 108.0(3) . . ?
O4 Si2 S2 112.1(3) . . ?
O2 Si1 O3 113.2(4) . . ?
O2 Si1 O1 104.1(5) . . ?
O3 Si1 O1 104.3(4) . . ?
O2 Si1 S1 109.0(4) . . ?
O3 Si1 S1 112.7(3) . . ?
O1 Si1 S1 113.3(3) . . ?
C1 O1 Si1 127.9(8) . . ?
C5 O2 Si1 128.0(11) . . ?
C17 O5 Si2 134.1(7) . . ?
C13 O4 Si2 134.2(7) . . ?
C9 O3 Si1 133.9(8) . . ?
C21 O6 Si2 129.1(10) . . ?
C25 N5 C29 116.5(12) . . ?
C25 N5 Co1 119.9(8) . . ?
C29 N5 Co1 123.5(9) . . ?
C30 N1 Co1 111.1(6) . 2_665 ?
C30 N1 H1A 109.4 . . ?
Co1 N1 H1A 109.4 2_665 . ?
C30 N1 H1B 109.4 . . ?
Co1 N1 H1B 109.4 2_665 . ?
H1A N1 H1B 108 . . ?
N1 C30 C27 115.7(7) . . ?
N1 C30 H30A 108.4 . . ?
C27 C30 H30A 108.4 . . ?
N1 C30 H30B 108.4 . . ?
C27 C30 H30B 108.4 . . ?
H30A C30 H30B 107.4 . . ?
O4 C13 C16 111.3(10) . . ?
O4 C13 C15 107.3(11) . . ?
C16 C13 C15 110.8(11) . . ?
O4 C13 C14 107.4(12) . . ?
C16 C13 C14 109.9(13) . . ?
C15 C13 C14 110.0(12) . . ?
C28 C27 C26 117.0(12) . . ?
C28 C27 C30 121.7(10) . . ?
C26 C27 C30 121.3(10) . . ?
C4 C1 C3 119.7(15) . . ?
C4 C1 O1 100.9(13) . . ?
C3 C1 O1 115.0(11) . . ?
C4 C1 C2 107.0(12) . . ?
C3 C1 C2 105.5(15) . . ?
O1 C1 C2 108.2(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 . . ?
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 . . ?
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 . . ?
O3 C9 C11 108.7(10) . . ?
O3 C9 C10 109.7(10) . . ?
C11 C9 C10 116.6(13) . . ?
O3 C9 C12 104.2(11) . . ?
C11 C9 C12 109.8(11) . . ?
C10 C9 C12 107.2(12) . . ?
O2 C5 C6 113.8(16) . . ?
O2 C5 C7 105.7(17) . . ?
C6 C5 C7 109.9(15) . . ?
O2 C5 C8 110.4(12) . . ?
C6 C5 C8 105.5(17) . . ?
C7 C5 C8 111.6(16) . . ?
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 . . ?
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 . . ?
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 . . ?
C20 C17 C19 114.7(18) . . ?
C20 C17 O5 110.3(13) . . ?
C19 C17 O5 107.9(12) . . ?
C20 C17 C18 107.0(15) . . ?
C19 C17 C18 113.5(14) . . ?
O5 C17 C18 102.7(14) . . ?
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 . . ?
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 . . ?
C27 C26 C25 116.8(15) . . ?
C27 C26 H26 121.6 . . ?
C25 C26 H26 121.6 . . ?
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 . . ?
N5 C25 C26 123.5(14) . . ?
N5 C25 H25 118.3 . . ?
C26 C25 H25 118.3 . . ?
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 . . ?
C27 C28 C29 124.2(15) . . ?
C27 C28 H28 117.9 . . ?
C29 C28 H28 117.9 . . ?
C22 C21 O6 120.1(15) . . ?
C22 C21 C24 116.0(18) . . ?
O6 C21 C24 107.6(18) . . ?
C22 C21 C23 102.8(19) . . ?
O6 C21 C23 106.2(14) . . ?
C24 C21 C23 101.9(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 . . ?
N5 C29 C28 121.3(15) . . ?
N5 C29 H29 119.4 . . ?
C28 C29 H29 119.4 . . ?
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 . . ?
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 . . ?
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 . . ?
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 . . ?

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
O2 Si1 O1 C1 166.1(9) . . . . ?
O3 Si1 O1 C1 47.2(10) . . . . ?
S1 Si1 O1 C1 -75.7(9) . . . . ?
O3 Si1 O2 C5 66.0(15) . . . . ?
O1 Si1 O2 C5 -46.7(14) . . . . ?
S1 Si1 O2 C5 -167.8(13) . . . . ?
O6 Si2 O5 C17 -56.5(14) . . . . ?
O4 Si2 O5 C17 56.1(14) . . . . ?
S2 Si2 O5 C17 179.8(12) . . . . ?
O6 Si2 O4 C13 -171.4(10) . . . . ?
O5 Si2 O4 C13 75.7(10) . . . . ?
S2 Si2 O4 C13 -45.7(10) . . . . ?
O2 Si1 O3 C9 78.4(11) . . . . ?
O1 Si1 O3 C9 -169.0(10) . . . . ?
S1 Si1 O3 C9 -45.8(11) . . . . ?
O5 Si2 O6 C21 164.5(12) . . . . ?
O4 Si2 O6 C21 46.8(13) . . . . ?
S2 Si2 O6 C21 -76.7(13) . . . . ?
Co1 N1 C30 C27 173.0(6) 2_665 . . . ?
Si2 O4 C13 C16 -33.8(15) . . . . ?
Si2 O4 C13 C15 -155.2(10) . . . . ?
Si2 O4 C13 C14 86.5(13) . . . . ?
N1 C30 C27 C28 81.8(14) . . . . ?
N1 C30 C27 C26 -98.3(14) . . . . ?
Si1 O1 C1 C4 160.6(10) . . . . ?
Si1 O1 C1 C3 30.3(16) . . . . ?
Si1 O1 C1 C2 -87.3(13) . . . . ?
Si1 O3 C9 C11 87.4(13) . . . . ?
Si1 O3 C9 C10 -41.2(15) . . . . ?
Si1 O3 C9 C12 -155.7(9) . . . . ?
Si1 O2 C5 C6 88.5(19) . . . . ?
Si1 O2 C5 C7 -150.8(12) . . . . ?
Si1 O2 C5 C8 -30(2) . . . . ?
Si2 O5 C17 C20 -24(2) . . . . ?
Si2 O5 C17 C19 -149.9(12) . . . . ?
Si2 O5 C17 C18 89.9(13) . . . . ?
C28 C27 C26 C25 -3(2) . . . . ?
C30 C27 C26 C25 177.5(13) . . . . ?
C29 N5 C25 C26 -8(3) . . . . ?
Co1 N5 C25 C26 175.2(15) . . . . ?
C27 C26 C25 N5 9(3) . . . . ?
C26 C27 C28 C29 -4(3) . . . . ?
C30 C27 C28 C29 175.6(16) . . . . ?
Si2 O6 C21 C22 23(2) . . . . ?
Si2 O6 C21 C24 158.7(12) . . . . ?
Si2 O6 C21 C23 -92.8(16) . . . . ?
C25 N5 C29 C28 1(3) . . . . ?
Co1 N5 C29 C28 177.4(14) . . . . ?
C27 C28 C29 N5 6(3) . . . . ?

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 H1A O5 0.89 2.26 3.016(10) 143.2 2_665



# 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_dk_6
_database_code_depnum_ccdc_archive 'CCDC 1894274'
loop_
_audit_author_name
_audit_author_address
'Anna Dolega'
;GdaDsk University of Technology
Poland
;
_audit_update_record             
;
2019-01-29 deposited with the CCDC.	2019-12-09 downloaded from the CCDC.
;

_audit_creation_date             2017-09-30T12:21:52-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

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

_chemical_formula_sum            'C36 H74 Co N4 O8 S2 Si2'
_chemical_formula_weight         870.22

#----------------------------------------------------------------------------#
#                   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                   9.825(3)
_cell_length_b                   15.238(4)
_cell_length_c                   18.819(5)
_cell_angle_alpha                108.65(2)
_cell_angle_beta                 96.17(2)
_cell_angle_gamma                108.46(2)
_cell_volume                     2462.9(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    3548
_cell_measurement_theta_min      2.86
_cell_measurement_theta_max      28.86

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

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.255
_exptl_crystal_size_min          0.239
_exptl_crystal_density_diffrn    1.173
_exptl_crystal_F_000             938
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 6 2 0.135
0 1 3 0.136
1 -3 3 0.15
0 -1 0 0.145
-1 4 -1 0.106
3 0 -2 0.125
-2 3 1 0.123
-4 1 3 0.114
0 -3 1 0.135
-2 -3 2 0.14
0 -1 -1 0.139
0 0 -1 0.129
1 -1 5 0.157
-1 3 -3 0.096
1 -2 4 0.156


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

_exptl_absorpt_coefficient_mu    0.527
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   
;
STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens, "The Evaluation of Absorption and Extinction in Single-Crystal
        Structure Analysis", published in
        F. R. Ahmed (Editor), "Crystallographic Computing",
        Munksgaard, Copenhagen (1970), 255 - 270
;
_exptl_absorpt_correction_T_min  0.8758
_exptl_absorpt_correction_T_max  0.9285

#----------------------------------------------------------------------------#
#                   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 Imaging Plate'
_diffrn_detector_area_resol_mean 6.67
_diffrn_measurement_device       '2-circle diffractometer'
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_reflns_av_R_equivalents  0.0372
_diffrn_reflns_av_unetI/netI     0.0327
_diffrn_reflns_number            33508
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.349
_diffrn_reflns_theta_max         26.998
_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             10768
_reflns_number_gt                8578
_reflns_threshold_expression     'I > 2σ(I)'

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

_computing_data_collection       
;
        X-Area WinXpose 2.0.22.0 (STOE, 2016)
;
_computing_cell_refinement       
;
        X-Area Recipe 1.33.0.0 (STOE, 2015)
;
_computing_data_reduction        'STOE X-Area'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_publication_material  
;
STOE & Cie GmbH, X-Area, software package for collecting single-crystal or
multi-domain crystal data on STOE area-detector diffractometers, for image
processing, for the correction and scaling of reflection intensities and
        for outlier rejection, version 1.77, Darmstadt 2016
;

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

_atom_sites_solution_hydrogens   mixed

#----------------------------------------------------------------------------#
#                   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)+(0.0570P)²+0.3782P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_number_reflns         10768
_refine_ls_number_parameters     522
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0511
_refine_ls_R_factor_gt           0.0361
_refine_ls_wR_factor_ref         0.0955
_refine_ls_wR_factor_gt          0.0899
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.038
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.511
_refine_diff_density_min         -0.291
_refine_diff_density_rms         0.061

#----------------------------------------------------------------------------#
#                   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
Co1 Co 0.95413(3) 0.67601(2) 0.70878(2) 0.02027(7) Uani 1 1 d . . . . .
S1 S 1.19172(5) 0.78720(3) 0.73033(3) 0.02213(10) Uani 1 1 d . . . . .
S2 S 1.00202(5) 0.56959(3) 0.76331(3) 0.02310(10) Uani 1 1 d . . . . .
Si1 Si 1.18747(5) 0.91490(3) 0.71313(3) 0.01820(10) Uani 1 1 d . . . . .
Si2 Si 0.81197(5) 0.47174(3) 0.77703(3) 0.02109(11) Uani 1 1 d . . . . .
O1 O 1.33054(13) 0.96586(9) 0.68293(7) 0.0226(3) Uani 1 1 d . . . . .
O2 O 1.18710(13) 1.00227(8) 0.79003(7) 0.0223(3) Uani 1 1 d . . . . .
O3 O 1.03359(13) 0.88447(8) 0.65204(7) 0.0225(3) Uani 1 1 d . . . . .
O4 O 0.73504(14) 0.52142(9) 0.84256(7) 0.0280(3) Uani 1 1 d . . . . .
O5 O 0.68785(14) 0.42389(10) 0.69626(7) 0.0280(3) Uani 1 1 d . . . . .
O6 O 0.85110(15) 0.38729(9) 0.80092(7) 0.0266(3) Uani 1 1 d . . . . .
N1 N 0.87147(16) 0.59894(11) 0.59427(8) 0.0230(3) Uani 1 1 d . . . . .
N2 N 0.7684(2) 0.43300(13) 0.35778(10) 0.0292(4) Uani 1 1 d . . . . .
H2A H 0.761(2) 0.3685(18) 0.3456(13) 0.035(6) Uiso 1 1 d . . . . .
H2B H 0.810(2) 0.4563(17) 0.3319(13) 0.032(6) Uiso 1 1 d . . . . .
N3 N 0.82901(16) 0.74346(10) 0.76348(8) 0.0226(3) Uani 1 1 d . . . . .
N4 N 0.5767(2) 0.87562(15) 0.89153(13) 0.0383(4) Uani 1 1 d . . . . .
H4A H 0.487(3) 0.854(2) 0.8745(16) 0.055(8) Uiso 1 1 d . . . . .
H4B H 0.619(3) 0.930(2) 0.9273(15) 0.047(7) Uiso 1 1 d . . . . .
C1 C 1.3928(2) 0.92644(14) 0.61967(11) 0.0281(4) Uani 1 1 d . . . . .
C2 C 1.2726(2) 0.86002(17) 0.54648(12) 0.0423(5) Uani 1 1 d . . . . .
H2C H 1.2082 0.8033 0.5542 0.063 Uiso 1 1 calc R U . . .
H2D H 1.3169 0.8377 0.5046 0.063 Uiso 1 1 calc R U . . .
H2E H 1.2169 0.8971 0.5345 0.063 Uiso 1 1 calc R U . . .
C3 C 1.4798(2) 0.86830(17) 0.64160(14) 0.0405(5) Uani 1 1 d . . . . .
H3A H 1.5484 0.9092 0.6905 0.061 Uiso 1 1 calc R U . . .
H3B H 1.5328 0.85 0.6029 0.061 Uiso 1 1 calc R U . . .
H3C H 1.4131 0.8091 0.6452 0.061 Uiso 1 1 calc R U . . .
C4 C 1.4964(3) 1.01765(16) 0.60992(13) 0.0414(5) Uani 1 1 d . . . . .
H4C H 1.4406 1.0531 0.595 0.062 Uiso 1 1 calc R U . . .
H4D H 1.5472 0.9969 0.5708 0.062 Uiso 1 1 calc R U . . .
H4E H 1.5669 1.0606 0.6578 0.062 Uiso 1 1 calc R U . . .
C5 C 1.2975(2) 1.07437(13) 0.85838(10) 0.0247(4) Uani 1 1 d . . . . .
C6 C 1.2130(2) 1.10033(15) 0.91997(11) 0.0350(4) Uani 1 1 d . . . . .
H6A H 1.1443 1.1266 0.9031 0.053 Uiso 1 1 calc R U . . .
H6B H 1.2809 1.1495 0.967 0.053 Uiso 1 1 calc R U . . .
H6C H 1.1603 1.0414 0.9288 0.053 Uiso 1 1 calc R U . . .
C7 C 1.4035(2) 1.02973(15) 0.88331(11) 0.0307(4) Uani 1 1 d . . . . .
H7A H 1.3493 0.9714 0.8924 0.046 Uiso 1 1 calc R U . . .
H7B H 1.4741 1.0779 0.9298 0.046 Uiso 1 1 calc R U . . .
H7C H 1.4542 1.0117 0.8434 0.046 Uiso 1 1 calc R U . . .
C8 C 1.3791(3) 1.16485(14) 0.84128(12) 0.0396(5) Uani 1 1 d . . . . .
H8A H 1.4271 1.1457 0.8004 0.059 Uiso 1 1 calc R U . . .
H8B H 1.4516 1.2142 0.8867 0.059 Uiso 1 1 calc R U . . .
H8C H 1.3105 1.192 0.826 0.059 Uiso 1 1 calc R U . . .
C9 C 0.9573(2) 0.94691(13) 0.63801(11) 0.0270(4) Uani 1 1 d . . . . .
C10 C 1.0654(2) 1.04236(15) 0.63601(13) 0.0375(5) Uani 1 1 d . . . . .
H10A H 1.1341 1.08 0.6852 0.056 Uiso 1 1 calc R U . . .
H10B H 1.0124 1.0814 0.6248 0.056 Uiso 1 1 calc R U . . .
H10C H 1.1181 1.0259 0.5968 0.056 Uiso 1 1 calc R U . . .
C11 C 0.8740(2) 0.96963(15) 0.70083(12) 0.0341(4) Uani 1 1 d . . . . .
H11A H 0.8144 0.9084 0.7045 0.051 Uiso 1 1 calc R U . . .
H11B H 0.8119 1.0027 0.6884 0.051 Uiso 1 1 calc R U . . .
H11C H 0.9431 1.0121 0.7492 0.051 Uiso 1 1 calc R U . . .
C12 C 0.8499(2) 0.88442(16) 0.55998(12) 0.0380(5) Uani 1 1 d . . . . .
H12A H 0.9037 0.8688 0.5212 0.057 Uiso 1 1 calc R U . . .
H12B H 0.7941 0.9213 0.5477 0.057 Uiso 1 1 calc R U . . .
H12C H 0.784 0.8237 0.5618 0.057 Uiso 1 1 calc R U . . .
C13 C 0.7677(2) 0.55343(14) 0.92549(11) 0.0342(5) Uani 1 1 d . . . . .
C14 C 0.9336(3) 0.5941(2) 0.95818(13) 0.0616(8) Uani 1 1 d . . . . .
H14A H 0.9719 0.5434 0.9365 0.092 Uiso 1 1 calc R U . . .
H14B H 0.9533 0.6138 1.0132 0.092 Uiso 1 1 calc R U . . .
H14C H 0.9802 0.6509 0.9454 0.092 Uiso 1 1 calc R U . . .
C15 C 0.7035(4) 0.6324(2) 0.95375(17) 0.0764(10) Uani 1 1 d . . . . .
H15A H 0.7498 0.6872 0.9387 0.115 Uiso 1 1 calc R U . . .
H15B H 0.7205 0.6557 1.0089 0.115 Uiso 1 1 calc R U . . .
H15C H 0.5993 0.6046 0.9316 0.115 Uiso 1 1 calc R U . . .
C16 C 0.6934(3) 0.46442(17) 0.94612(13) 0.0452(6) Uani 1 1 d . . . . .
H16A H 0.5892 0.4381 0.9244 0.068 Uiso 1 1 calc R U . . .
H16B H 0.7111 0.4849 1.0012 0.068 Uiso 1 1 calc R U . . .
H16C H 0.7329 0.4139 0.9258 0.068 Uiso 1 1 calc R U . . .
C17 C 0.5308(2) 0.36618(15) 0.67765(11) 0.0318(4) Uani 1 1 d . . . . .
C18 C 0.4900(3) 0.3050(2) 0.59193(13) 0.0576(7) Uani 1 1 d . . . . .
H18A H 0.5099 0.3489 0.5642 0.086 Uiso 1 1 calc R U . . .
H18B H 0.387 0.2637 0.5764 0.086 Uiso 1 1 calc R U . . .
H18C H 0.5473 0.2637 0.5809 0.086 Uiso 1 1 calc R U . . .
C19 C 0.4961(2) 0.29759(16) 0.72179(13) 0.0411(5) Uani 1 1 d . . . . .
H19A H 0.5495 0.2538 0.71 0.062 Uiso 1 1 calc R U . . .
H19B H 0.3922 0.2588 0.7073 0.062 Uiso 1 1 calc R U . . .
H19C H 0.5247 0.3367 0.7761 0.062 Uiso 1 1 calc R U . . .
C20 C 0.4501(2) 0.43718(18) 0.69695(17) 0.0514(6) Uani 1 1 d . . . . .
H20A H 0.4869 0.4806 0.7503 0.077 Uiso 1 1 calc R U . . .
H20B H 0.3465 0.3998 0.6875 0.077 Uiso 1 1 calc R U . . .
H20C H 0.4658 0.4763 0.6653 0.077 Uiso 1 1 calc R U . . .
C21 C 0.9293(2) 0.32300(14) 0.77038(12) 0.0332(4) Uani 1 1 d . . . . .
C22 C 1.0940(3) 0.37929(17) 0.80495(14) 0.0437(5) Uani 1 1 d . . . . .
H22A H 1.1284 0.4346 0.7889 0.066 Uiso 1 1 calc R U . . .
H22B H 1.1454 0.3353 0.7876 0.066 Uiso 1 1 calc R U . . .
H22C H 1.1119 0.4035 0.8602 0.066 Uiso 1 1 calc R U . . .
C23 C 0.8955(3) 0.28621(18) 0.68247(13) 0.0488(6) Uani 1 1 d . . . . .
H23A H 0.7913 0.2498 0.6621 0.073 Uiso 1 1 calc R U . . .
H23B H 0.9476 0.2434 0.6631 0.073 Uiso 1 1 calc R U . . .
H23C H 0.9261 0.3423 0.667 0.073 Uiso 1 1 calc R U . . .
C24 C 0.8716(3) 0.23654(16) 0.79642(14) 0.0482(6) Uani 1 1 d . . . . .
H24A H 0.8846 0.2617 0.8514 0.072 Uiso 1 1 calc R U . . .
H24B H 0.925 0.1932 0.7819 0.072 Uiso 1 1 calc R U . . .
H24C H 0.7687 0.2 0.7724 0.072 Uiso 1 1 calc R U . . .
C25 C 0.8960(2) 0.64325(13) 0.54271(10) 0.0246(4) Uani 1 1 d . . . . .
H25 H 0.9375 0.7126 0.5612 0.03 Uiso 1 1 calc R U . . .
C26 C 0.8633(2) 0.59180(13) 0.46488(11) 0.0268(4) Uani 1 1 d . . . . .
H26 H 0.8816 0.6263 0.4319 0.032 Uiso 1 1 calc R U . . .
C27 C 0.80229(19) 0.48771(13) 0.43473(10) 0.0225(3) Uani 1 1 d . . . . .
C28 C 0.7737(2) 0.44178(13) 0.48779(11) 0.0271(4) Uani 1 1 d . . . . .
H28 H 0.7303 0.3726 0.4708 0.033 Uiso 1 1 calc R U . . .
C29 C 0.8097(2) 0.49866(13) 0.56486(11) 0.0286(4) Uani 1 1 d . . . . .
H29 H 0.7902 0.4661 0.599 0.034 Uiso 1 1 calc R U . . .
C30 C 0.6810(2) 0.70689(14) 0.74161(11) 0.0288(4) Uani 1 1 d . . . . .
H30 H 0.6354 0.6507 0.6965 0.035 Uiso 1 1 calc R U . . .
C31 C 0.5932(2) 0.74761(14) 0.78200(12) 0.0323(4) Uani 1 1 d . . . . .
H31 H 0.4911 0.7188 0.7643 0.039 Uiso 1 1 calc R U . . .
C32 C 0.6580(2) 0.83284(13) 0.85000(11) 0.0278(4) Uani 1 1 d . . . . .
C33 C 0.8127(2) 0.87069(13) 0.87301(11) 0.0266(4) Uani 1 1 d . . . . .
H33 H 0.8616 0.9266 0.918 0.032 Uiso 1 1 calc R U . . .
C34 C 0.8913(2) 0.82525(13) 0.82930(10) 0.0251(4) Uani 1 1 d . . . . .
H34 H 0.9935 0.8521 0.8457 0.03 Uiso 1 1 calc R U . . .
O7 O 1.26767(18) 0.75513(12) 0.90433(9) 0.0378(3) Uani 1 1 d . . . . .
H7 H 1.200(3) 0.724(2) 0.8733(16) 0.048(8) Uiso 1 1 d . . . . .
C35 C 1.3247(3) 0.69307(17) 0.93019(15) 0.0470(6) Uani 1 1 d . . . . .
H35A H 1.3341 0.643 0.8867 0.07 Uiso 1 1 calc R U . . .
H35B H 1.2588 0.6615 0.9566 0.07 Uiso 1 1 calc R U . . .
H35C H 1.4198 0.7328 0.9648 0.07 Uiso 1 1 calc R U . . .
O8 O 1.23075(19) 0.91748(12) 1.01080(10) 0.0416(4) Uani 1 1 d . . . . .
H8 H 1.237(3) 0.8783(18) 0.9799(14) 0.033(7) Uiso 1 1 d . . . . .
C36 C 1.1851(3) 0.87792(17) 1.06705(14) 0.0463(6) Uani 1 1 d . . . . .
H36A H 1.0851 0.8311 1.0474 0.069 Uiso 1 1 calc R U . . .
H36B H 1.1916 0.9312 1.1132 0.069 Uiso 1 1 calc R U . . .
H36C H 1.248 0.8448 1.0785 0.069 Uiso 1 1 calc R U . . .



#----------------------------------------------------------------------------#
#                   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
Co1 N3 2.0057(15) . ?
Co1 N1 2.0208(16) . ?
Co1 S1 2.3101(10) . ?
Co1 S2 2.3127(7) . ?
S1 Si1 2.0843(8) . ?
S2 Si2 2.0888(9) . ?
Si1 O2 1.6244(13) . ?
Si1 O3 1.6321(14) . ?
Si1 O1 1.6324(13) . ?
Si2 O4 1.6219(14) . ?
Si2 O6 1.6286(13) . ?
Si2 O5 1.6306(15) . ?
O1 C1 1.443(2) . ?
O2 C5 1.442(2) . ?
O3 C9 1.451(2) . ?
O4 C13 1.443(2) . ?
O5 C17 1.451(2) . ?
O6 C21 1.447(2) . ?
N1 C29 1.345(2) . ?
N1 C25 1.350(2) . ?
N2 C27 1.361(2) . ?
N3 C30 1.344(2) . ?
N3 C34 1.352(2) . ?
N4 C32 1.346(2) . ?
C1 C4 1.520(3) . ?
C1 C2 1.522(3) . ?
C1 C3 1.525(3) . ?
C5 C8 1.512(3) . ?
C5 C6 1.520(3) . ?
C5 C7 1.522(3) . ?
C9 C10 1.520(3) . ?
C9 C12 1.521(3) . ?
C9 C11 1.521(3) . ?
C13 C15 1.507(3) . ?
C13 C16 1.515(3) . ?
C13 C14 1.524(3) . ?
C17 C20 1.511(3) . ?
C17 C19 1.513(3) . ?
C17 C18 1.515(3) . ?
C21 C24 1.516(3) . ?
C21 C22 1.521(3) . ?
C21 C23 1.527(3) . ?
C25 C26 1.367(3) . ?
C26 C27 1.395(3) . ?
C27 C28 1.396(2) . ?
C28 C29 1.368(3) . ?
C30 C31 1.373(3) . ?
C31 C32 1.403(3) . ?
C32 C33 1.406(3) . ?
C33 C34 1.364(2) . ?
O7 C35 1.420(3) . ?
O8 C36 1.423(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
N3 Co1 N1 115.10(6) . . ?
N3 Co1 S1 111.61(5) . . ?
N1 Co1 S1 109.52(5) . . ?
N3 Co1 S2 111.41(5) . . ?
N1 Co1 S2 108.27(5) . . ?
S1 Co1 S2 99.82(3) . . ?
Si1 S1 Co1 110.15(3) . . ?
Si2 S2 Co1 112.95(3) . . ?
O2 Si1 O3 105.30(7) . . ?
O2 Si1 O1 105.79(7) . . ?
O3 Si1 O1 111.38(7) . . ?
O2 Si1 S1 114.16(5) . . ?
O3 Si1 S1 108.30(5) . . ?
O1 Si1 S1 111.75(5) . . ?
O4 Si2 O6 105.96(7) . . ?
O4 Si2 O5 105.20(8) . . ?
O6 Si2 O5 112.61(7) . . ?
O4 Si2 S2 116.01(6) . . ?
O6 Si2 S2 109.54(6) . . ?
O5 Si2 S2 107.59(6) . . ?
C1 O1 Si1 132.45(11) . . ?
C5 O2 Si1 134.43(11) . . ?
C9 O3 Si1 129.79(11) . . ?
C13 O4 Si2 133.31(13) . . ?
C17 O5 Si2 131.02(12) . . ?
C21 O6 Si2 133.49(12) . . ?
C29 N1 C25 116.09(15) . . ?
C29 N1 Co1 121.28(12) . . ?
C25 N1 Co1 121.81(12) . . ?
C30 N3 C34 116.35(15) . . ?
C30 N3 Co1 123.12(12) . . ?
C34 N3 Co1 120.31(12) . . ?
O1 C1 C4 104.98(15) . . ?
O1 C1 C2 110.98(15) . . ?
C4 C1 C2 111.03(18) . . ?
O1 C1 C3 109.15(15) . . ?
C4 C1 C3 109.95(17) . . ?
C2 C1 C3 110.59(18) . . ?
O2 C5 C8 108.46(15) . . ?
O2 C5 C6 105.54(15) . . ?
C8 C5 C6 111.18(16) . . ?
O2 C5 C7 110.64(14) . . ?
C8 C5 C7 110.78(17) . . ?
C6 C5 C7 110.11(16) . . ?
O3 C9 C10 110.83(15) . . ?
O3 C9 C12 105.32(14) . . ?
C10 C9 C12 110.50(17) . . ?
O3 C9 C11 108.52(15) . . ?
C10 C9 C11 111.15(16) . . ?
C12 C9 C11 110.35(16) . . ?
O4 C13 C15 105.84(19) . . ?
O4 C13 C16 108.29(16) . . ?
C15 C13 C16 110.8(2) . . ?
O4 C13 C14 110.50(17) . . ?
C15 C13 C14 111.6(2) . . ?
C16 C13 C14 109.7(2) . . ?
O5 C17 C20 108.79(16) . . ?
O5 C17 C19 111.08(16) . . ?
C20 C17 C19 110.13(19) . . ?
O5 C17 C18 105.71(17) . . ?
C20 C17 C18 111.2(2) . . ?
C19 C17 C18 109.84(19) . . ?
O6 C21 C24 104.64(17) . . ?
O6 C21 C22 109.37(16) . . ?
C24 C21 C22 110.45(19) . . ?
O6 C21 C23 110.45(17) . . ?
C24 C21 C23 110.62(18) . . ?
C22 C21 C23 111.1(2) . . ?
N1 C25 C26 123.58(16) . . ?
C25 C26 C27 120.16(17) . . ?
N2 C27 C26 122.46(17) . . ?
N2 C27 C28 121.16(17) . . ?
C26 C27 C28 116.36(16) . . ?
C29 C28 C27 119.89(17) . . ?
N1 C29 C28 123.89(17) . . ?
N3 C30 C31 123.82(18) . . ?
C30 C31 C32 119.76(18) . . ?
N4 C32 C31 121.99(19) . . ?
N4 C32 C33 121.66(19) . . ?
C31 C32 C33 116.34(17) . . ?
C34 C33 C32 119.90(17) . . ?
N3 C34 C33 123.82(17) . . ?

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
O7 H7 S2 0.74(3) 2.59(3) 3.300(2) 161(3) .
O8 H8 O7 0.71(2) 2.09(2) 2.797(2) 170(3) .
N2 H2A S1 0.91(2) 2.56(2) 3.4023(19) 153.7(18) 2_766
N2 H2B S2 0.77(2) 2.74(2) 3.374(2) 142(2) 2_766
N4 H4A O7 0.82(3) 2.44(3) 3.091(3) 137(2) 1_455
N4 H4B O8 0.83(3) 2.16(3) 2.944(3) 159(2) 2_777



# END of CIF
