# Electronic Supplementary Material (ESI) for CrystEngComm.
# 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_3_sq
_database_code_depnum_ccdc_archive 'CCDC 1941439'
loop_
_audit_author_name
_audit_author_address
'Huaguang Yu'
;College of Physics Science and Technology, Yangzhou University
China
;
_audit_update_record             
;
2019-07-18 deposited with the CCDC.	2019-12-16 downloaded from the CCDC.
;
_audit_creation_date             2019-07-16
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C37 H29 Co2 N7 O11 Si'
_chemical_formula_sum            'C37 H29 Co2 N7 O11 Si'
_chemical_formula_weight         893.62
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/n'
_space_group_name_Hall           '-C 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y, z-1/2'

_cell_length_a                   23.5305(6)
_cell_length_b                   18.3481(5)
_cell_length_c                   22.9597(6)
_cell_angle_alpha                90
_cell_angle_beta                 110.0766(12)
_cell_angle_gamma                90
_cell_volume                     9310.3(4)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9669
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.976
_cell_measurement_theta_min      2.62
_shelx_estimated_absorpt_T_max   0.692
_shelx_estimated_absorpt_T_min   0.647
_exptl_absorpt_coefficient_mu    0.796
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6345
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2012/1 (Bruker,2012) was used for absorption correction. wR2(int) was 0.0917 before and 0.0417 after correction. The Ratio of minimum to maximum transmission is 0.8511. The λ/2 correction factor is 0.0015.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light violet'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.275
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3648
_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.5
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0273
_diffrn_reflns_av_unetI/netI     0.0209
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            85010
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.189
_diffrn_reflns_theta_min         1.541
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8187
_reflns_number_total             10313
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.32B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.32B (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_refine_diff_density_max         0.723
_refine_diff_density_min         -0.647
_refine_diff_density_rms         0.059
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     527
_refine_ls_number_reflns         10313
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0547
_refine_ls_R_factor_gt           0.0415
_refine_ls_restrained_S_all      1.040
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0613P)²+12.0261P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1131
_refine_ls_wR_factor_ref         0.1223
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2.a Riding coordinates:
 O10(H10A,H10B), O9(H9A,H9B)
2.b Rotating group:
 O11(H11A,H11B)
2.c Aromatic/amide H refined with riding coordinates:
 C11(H11), C32(H32), C4(H4), C28(H28), C25(H25), C29(H29), C18(H18), C7(H7),
 C10(H10), C35(H35), C24(H24), C6(H6), C37(H37), C14(H14), C13(H13), C20(H20),
 C3(H3), C34(H34), C17(H17), C30(H30), C27(H27), C21(H21), C36(H36)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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 0.12594(2) 0.42809(2) 0.04545(2) 0.03869(10) Uani 1 1 d . . . . .
Co3 Co 0.7500 0.2500 0.5000 0.03654(12) Uani 1 2 d S T P . .
Co2 Co 0.2500 0.2500 0.0000 0.03730(12) Uani 1 2 d S T P . .
Si1 Si 0.51568(3) 0.50482(3) 0.14560(3) 0.03133(14) Uani 1 1 d . . . . .
C5 C 0.52926(10) 0.59724(12) 0.11938(10) 0.0346(5) Uani 1 1 d . . . . .
N3 N 0.40087(8) 0.27895(11) 0.16815(9) 0.0370(4) Uani 1 1 d . . . . .
O7 O 0.23051(8) 0.36099(9) 0.00734(9) 0.0485(4) Uani 1 1 d . . . . .
C26 C 0.43364(10) 0.47987(12) 0.11259(11) 0.0352(5) Uani 1 1 d . . . . .
C23 C 0.31142(10) 0.43913(12) 0.06564(11) 0.0380(5) Uani 1 1 d . . . . .
C33 C 0.51896(10) 0.29896(13) 0.32065(10) 0.0363(5) Uani 1 1 d . . . . .
C19 C 0.56076(10) 0.43595(12) 0.12068(10) 0.0352(5) Uani 1 1 d . . . . .
O8 O 0.21316(8) 0.44428(11) 0.06925(10) 0.0587(5) Uani 1 1 d . . . . .
C11 C 0.52092(12) 0.55654(13) 0.26458(11) 0.0437(6) Uani 1 1 d . . . . .
H11 H 0.4929 0.5911 0.2425 0.052 Uiso 1 1 calc R . . . .
C22 C 0.24715(10) 0.41249(13) 0.04510(11) 0.0403(5) Uani 1 1 d . . . . .
C31 C 0.43313(10) 0.30423(13) 0.22955(10) 0.0358(5) Uani 1 1 d . . . . .
N4 N 0.44024(9) 0.38402(12) 0.31323(9) 0.0438(5) Uani 1 1 d . . . . .
C32 C 0.48860(10) 0.27269(13) 0.26174(10) 0.0362(5) Uani 1 1 d . . . . .
H32 H 0.5046 0.2356 0.2445 0.043 Uiso 1 1 calc R . . . .
C16 C 0.63256(11) 0.32907(14) 0.09227(11) 0.0421(5) Uani 1 1 d . . . . .
N5 N 0.57553(9) 0.26776(11) 0.35612(9) 0.0409(5) Uani 1 1 d . . . . .
C4 C 0.58252(11) 0.63425(13) 0.15048(12) 0.0434(6) Uani 1 1 d . . . . .
H4 H 0.6100 0.6137 0.1861 0.052 Uiso 1 1 calc R . . . .
C28 C 0.33291(11) 0.48210(15) 0.11824(14) 0.0500(6) Uani 1 1 d . . . . .
H28 H 0.3066 0.4980 0.1379 0.060 Uiso 1 1 calc R . . . .
O1 O 0.52579(12) 0.84537(12) 0.02683(11) 0.0763(7) Uani 1 1 d . . . . .
C25 C 0.41080(11) 0.43858(14) 0.05866(12) 0.0441(6) Uani 1 1 d . . . . .
H25 H 0.4365 0.4245 0.0377 0.053 Uiso 1 1 calc R . . . .
C29 C 0.34234(10) 0.28385(14) 0.13388(11) 0.0421(5) Uani 1 1 d . . . . .
H29 H 0.3130 0.3061 0.1465 0.051 Uiso 1 1 calc R . . . .
C12 C 0.54267(10) 0.50546(12) 0.23234(10) 0.0344(5) Uani 1 1 d . . . . .
C18 C 0.60462(11) 0.45472(14) 0.09517(12) 0.0439(6) Uani 1 1 d . . . . .
H18 H 0.6103 0.5035 0.0875 0.053 Uiso 1 1 calc R . . . .
C7 C 0.50047(13) 0.69844(15) 0.04768(12) 0.0509(6) Uani 1 1 d . . . . .
H7 H 0.4721 0.7208 0.0137 0.061 Uiso 1 1 calc R . . . .
C10 C 0.54017(12) 0.55695(14) 0.32878(11) 0.0451(6) Uani 1 1 d . . . . .
H10 H 0.5243 0.5908 0.3492 0.054 Uiso 1 1 calc R . . . .
C35 C 0.41032(11) 0.35898(14) 0.25628(11) 0.0430(5) Uani 1 1 d . . . . .
H35 H 0.3729 0.3791 0.2340 0.052 Uiso 1 1 calc R . . . .
C24 C 0.35044(11) 0.41799(14) 0.03554(12) 0.0447(6) Uani 1 1 d . . . . .
H24 H 0.3362 0.3899 -0.0003 0.054 Uiso 1 1 calc R . . . .
C6 C 0.48809(12) 0.63107(15) 0.06718(11) 0.0468(6) Uani 1 1 d . . . . .
H6 H 0.4519 0.6078 0.0454 0.056 Uiso 1 1 calc R . . . .
C37 C 0.61647(11) 0.28959(14) 0.40980(11) 0.0431(6) Uani 1 1 d . . . . .
H37 H 0.6124 0.3303 0.4322 0.052 Uiso 1 1 calc R . . . .
C14 C 0.60591(14) 0.45743(15) 0.33134(12) 0.0509(6) Uani 1 1 d . . . . .
H14 H 0.6352 0.4244 0.3538 0.061 Uiso 1 1 calc R . . . .
C13 C 0.58600(12) 0.45598(14) 0.26726(11) 0.0458(6) Uani 1 1 d . . . . .
H13 H 0.6017 0.4216 0.2472 0.055 Uiso 1 1 calc R . . . .
N1 N 0.33223(9) 0.25269(11) 0.07978(9) 0.0417(5) Uani 1 1 d . . . . .
C20 C 0.55339(12) 0.36170(14) 0.13039(12) 0.0453(6) Uani 1 1 d . . . . .
H20 H 0.5239 0.3474 0.1465 0.054 Uiso 1 1 calc R . . . .
C3 C 0.59581(11) 0.70062(14) 0.12998(13) 0.0462(6) Uani 1 1 d . . . . .
H3 H 0.6324 0.7235 0.1510 0.055 Uiso 1 1 calc R . . . .
C2 C 0.55484(12) 0.73301(13) 0.07832(12) 0.0430(6) Uani 1 1 d . . . . .
C1 C 0.56716(15) 0.80592(15) 0.05649(13) 0.0524(7) Uani 1 1 d . . . . .
O6 O 0.65621(13) 0.20700(12) 0.07671(14) 0.0874(8) Uani 1 1 d . . . . .
N2 N 0.43090(10) 0.24304(13) 0.13544(10) 0.0506(6) Uani 1 1 d . . . . .
N6 N 0.59476(12) 0.20530(16) 0.33756(13) 0.0807(10) Uani 1 1 d . . . . .
C34 C 0.49397(11) 0.35418(14) 0.34444(10) 0.0407(5) Uani 1 1 d . . . . .
H34 H 0.5154 0.3715 0.3840 0.049 Uiso 1 1 calc R . . . .
C17 C 0.63991(12) 0.40197(15) 0.08112(12) 0.0479(6) Uani 1 1 d . . . . .
H17 H 0.6689 0.4156 0.0640 0.058 Uiso 1 1 calc R . . . .
O4 O 0.63363(14) 0.45525(13) 0.46091(10) 0.0904(9) Uani 1 1 d . . . . .
N7 N 0.66308(9) 0.24546(12) 0.42623(10) 0.0461(5) Uani 1 1 d . . . . .
C8 C 0.60376(14) 0.50666(14) 0.43193(12) 0.0505(7) Uani 1 1 d . . . . .
C9 C 0.58270(12) 0.50746(13) 0.36236(11) 0.0426(6) Uani 1 1 d . . . . .
C30 C 0.38751(11) 0.22831(15) 0.08321(12) 0.0496(6) Uani 1 1 d . . . . .
H30 H 0.3942 0.2031 0.0510 0.060 Uiso 1 1 calc R . . . .
C27 C 0.39305(11) 0.50145(14) 0.14155(13) 0.0484(6) Uani 1 1 d . . . . .
H27 H 0.4069 0.5295 0.1774 0.058 Uiso 1 1 calc R . . . .
C15 C 0.67026(13) 0.27218(16) 0.07524(13) 0.0522(7) Uani 1 1 d . . . . .
C21 C 0.58864(13) 0.30949(14) 0.11670(12) 0.0490(6) Uani 1 1 d . . . . .
H21 H 0.5829 0.2606 0.1239 0.059 Uiso 1 1 calc R . . . .
C36 C 0.64703(14) 0.1944(2) 0.38107(16) 0.0776(11) Uani 1 1 d . . . . .
H36 H 0.6714 0.1544 0.3810 0.093 Uiso 1 1 calc R . . . .
O11 O 0.76951(8) 0.14400(10) 0.47152(9) 0.0508(4) Uani 1 1 d . . . . .
H11A H 0.7896 0.1174 0.5037 0.076 Uiso 1 1 d GR . . . .
H11B H 0.7946 0.1474 0.4509 0.076 Uiso 1 1 d GR . . . .
O5 O 0.71330(8) 0.29544(11) 0.05965(9) 0.0532(5) Uani 1 1 d . . . . .
O10 O 0.20508(8) 0.22825(11) 0.06333(9) 0.0527(4) Uani 1 1 d . . . . .
H10A H 0.2239 0.1947 0.0407 0.079 Uiso 1 1 d R . . . .
H10B H 0.1768 0.2600 0.0589 0.079 Uiso 1 1 d R . . . .
O3 O 0.58786(9) 0.56066(11) 0.45694(8) 0.0561(5) Uani 1 1 d . . . . .
O2 O 0.62258(10) 0.82523(10) 0.07176(11) 0.0613(5) Uani 1 1 d . . . . .
O9 O 0.10134(11) 0.48056(12) 0.10776(11) 0.0681(6) Uani 1 1 d . . . . .
H9A H 0.0857 0.5010 0.0604 0.102 Uiso 1 1 d R . . . .
H9B H 0.1164 0.4594 0.1428 0.102 Uiso 1 1 d R . . . .


_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 O8 1.9568(18) . ?
Co1 O3 1.9299(18) 8_465 ?
Co1 O2 1.9916(19) 3_445 ?
Co1 O9 1.969(2) . ?
Co3 N7 2.1635(19) . ?
Co3 N7 2.1635(19) 7_656 ?
Co3 O11 2.1511(19) . ?
Co3 O11 2.1511(19) 7_656 ?
Co3 O5 2.0318(17) 4_645 ?
Co3 O5 2.0318(17) 6_566 ?
Co2 O7 2.1068(17) . ?
Co2 O7 2.1069(17) 7 ?
Co2 N1 2.1605(18) 7 ?
Co2 N1 2.1605(18) . ?
Co2 O10 2.1085(19) 7 ?
Co2 O10 2.1084(19) . ?
Si1 C5 1.863(2) . ?
Si1 C26 1.873(2) . ?
Si1 C19 1.862(2) . ?
Si1 C12 1.871(2) . ?
C5 C4 1.388(3) . ?
C5 C6 1.401(3) . ?
N3 C31 1.430(3) . ?
N3 C29 1.334(3) . ?
N3 N2 1.364(3) . ?
O7 C22 1.251(3) . ?
C26 C25 1.392(3) . ?
C26 C27 1.396(3) . ?
C23 C22 1.503(3) . ?
C23 C28 1.384(3) . ?
C23 C24 1.381(4) . ?
C33 C32 1.382(3) . ?
C33 N5 1.421(3) . ?
C33 C34 1.375(3) . ?
C19 C18 1.394(3) . ?
C19 C20 1.401(3) . ?
O8 C22 1.261(3) . ?
C11 C12 1.396(3) . ?
C11 C10 1.386(3) . ?
C31 C32 1.387(3) . ?
C31 C35 1.378(3) . ?
N4 C35 1.336(3) . ?
N4 C34 1.338(3) . ?
C16 C17 1.384(4) . ?
C16 C15 1.506(3) . ?
C16 C21 1.382(4) . ?
N5 C37 1.339(3) . ?
N5 N6 1.354(3) . ?
C4 C3 1.380(3) . ?
C28 C27 1.377(3) . ?
O1 C1 1.217(4) . ?
C25 C24 1.387(3) . ?
C29 N1 1.313(3) . ?
C12 C13 1.395(3) . ?
C18 C17 1.384(4) . ?
C7 C6 1.380(4) . ?
C7 C2 1.384(4) . ?
C10 C9 1.375(4) . ?
C37 N7 1.310(3) . ?
C14 C13 1.383(3) . ?
C14 C9 1.384(4) . ?
N1 C30 1.352(3) . ?
C20 C21 1.372(4) . ?
C3 C2 1.380(4) . ?
C2 C1 1.491(4) . ?
C1 O2 1.279(4) . ?
O6 C15 1.244(4) . ?
N2 C30 1.309(3) . ?
N6 C36 1.307(4) . ?
O4 C8 1.227(3) . ?
N7 C36 1.352(4) . ?
C8 C9 1.501(3) . ?
C8 O3 1.264(3) . ?
C15 O5 1.259(3) . ?
O5 Co3 2.0319(17) 4_645 ?
O3 Co1 1.9299(18) 8_566 ?
O2 Co1 1.9916(19) 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
O8 Co1 O2 101.90(9) . 3_445 ?
O8 Co1 O9 105.35(9) . . ?
O3 Co1 O8 109.95(9) 8_465 . ?
O3 Co1 O2 111.62(9) 8_465 3_445 ?
O3 Co1 O9 124.53(10) 8_465 . ?
O9 Co1 O2 100.99(9) . 3_445 ?
N7 Co3 N7 180.0 . 7_656 ?
O11 Co3 N7 88.30(7) 7_656 7_656 ?
O11 Co3 N7 91.70(7) . 7_656 ?
O11 Co3 N7 91.71(7) 7_656 . ?
O11 Co3 N7 88.30(7) . . ?
O11 Co3 O11 180.0 . 7_656 ?
O5 Co3 N7 89.68(8) 6_566 7_656 ?
O5 Co3 N7 90.32(8) 4_645 7_656 ?
O5 Co3 N7 89.68(8) 4_645 . ?
O5 Co3 N7 90.32(8) 6_566 . ?
O5 Co3 O11 91.05(8) 4_645 7_656 ?
O5 Co3 O11 88.95(8) 6_566 7_656 ?
O5 Co3 O11 91.06(8) 6_566 . ?
O5 Co3 O11 88.94(8) 4_645 . ?
O5 Co3 O5 180.0 6_566 4_645 ?
O7 Co2 O7 180.0 . 7 ?
O7 Co2 N1 93.80(7) 7 7 ?
O7 Co2 N1 86.20(7) 7 . ?
O7 Co2 N1 93.80(7) . . ?
O7 Co2 N1 86.20(7) . 7 ?
O7 Co2 O10 87.33(8) . . ?
O7 Co2 O10 92.67(8) . 7 ?
O7 Co2 O10 87.33(8) 7 7 ?
O7 Co2 O10 92.67(8) 7 . ?
N1 Co2 N1 180.0 . 7 ?
O10 Co2 N1 93.74(8) . 7 ?
O10 Co2 N1 93.74(8) 7 . ?
O10 Co2 N1 86.26(8) . . ?
O10 Co2 N1 86.26(8) 7 7 ?
O10 Co2 O10 180.0 . 7 ?
C5 Si1 C26 111.04(10) . . ?
C5 Si1 C12 107.76(10) . . ?
C19 Si1 C5 109.85(10) . . ?
C19 Si1 C26 109.05(10) . . ?
C19 Si1 C12 108.08(10) . . ?
C12 Si1 C26 111.00(10) . . ?
C4 C5 Si1 120.24(17) . . ?
C4 C5 C6 117.4(2) . . ?
C6 C5 Si1 122.32(17) . . ?
C29 N3 C31 130.6(2) . . ?
C29 N3 N2 109.43(19) . . ?
N2 N3 C31 119.96(18) . . ?
C22 O7 Co2 139.52(16) . . ?
C25 C26 Si1 121.51(18) . . ?
C25 C26 C27 117.4(2) . . ?
C27 C26 Si1 121.12(18) . . ?
C28 C23 C22 119.1(2) . . ?
C24 C23 C22 121.5(2) . . ?
C24 C23 C28 119.3(2) . . ?
C32 C33 N5 119.2(2) . . ?
C34 C33 C32 119.9(2) . . ?
C34 C33 N5 120.9(2) . . ?
C18 C19 Si1 122.93(18) . . ?
C18 C19 C20 117.2(2) . . ?
C20 C19 Si1 119.78(17) . . ?
C22 O8 Co1 124.71(16) . . ?
C10 C11 C12 121.5(2) . . ?
O7 C22 C23 120.3(2) . . ?
O7 C22 O8 124.0(2) . . ?
O8 C22 C23 115.7(2) . . ?
C32 C31 N3 118.3(2) . . ?
C35 C31 N3 121.3(2) . . ?
C35 C31 C32 120.4(2) . . ?
C35 N4 C34 117.8(2) . . ?
C33 C32 C31 116.9(2) . . ?
C17 C16 C15 120.0(2) . . ?
C21 C16 C17 119.0(2) . . ?
C21 C16 C15 121.0(2) . . ?
C37 N5 C33 130.1(2) . . ?
C37 N5 N6 109.3(2) . . ?
N6 N5 C33 120.62(19) . . ?
C3 C4 C5 121.8(2) . . ?
C27 C28 C23 120.3(2) . . ?
C24 C25 C26 121.4(2) . . ?
N1 C29 N3 110.1(2) . . ?
C11 C12 Si1 121.09(18) . . ?
C13 C12 Si1 121.46(17) . . ?
C13 C12 C11 117.4(2) . . ?
C17 C18 C19 121.0(2) . . ?
C6 C7 C2 120.5(2) . . ?
C9 C10 C11 120.1(2) . . ?
N4 C35 C31 122.1(2) . . ?
C23 C24 C25 120.1(2) . . ?
C7 C6 C5 120.9(2) . . ?
N7 C37 N5 110.3(2) . . ?
C13 C14 C9 120.7(2) . . ?
C14 C13 C12 120.9(2) . . ?
C29 N1 Co2 129.11(17) . . ?
C29 N1 C30 103.33(19) . . ?
C30 N1 Co2 127.27(17) . . ?
C21 C20 C19 121.7(2) . . ?
C4 C3 C2 120.0(2) . . ?
C7 C2 C1 119.5(2) . . ?
C3 C2 C7 119.4(2) . . ?
C3 C2 C1 121.1(2) . . ?
O1 C1 C2 120.8(3) . . ?
O1 C1 O2 122.2(3) . . ?
O2 C1 C2 117.0(3) . . ?
C30 N2 N3 102.4(2) . . ?
C36 N6 N5 102.6(2) . . ?
N4 C34 C33 122.9(2) . . ?
C18 C17 C16 120.7(2) . . ?
C37 N7 Co3 132.42(17) . . ?
C37 N7 C36 102.8(2) . . ?
C36 N7 Co3 124.55(18) . . ?
O4 C8 C9 120.2(2) . . ?
O4 C8 O3 124.0(3) . . ?
O3 C8 C9 115.8(2) . . ?
C10 C9 C14 119.3(2) . . ?
C10 C9 C8 120.9(2) . . ?
C14 C9 C8 119.8(2) . . ?
N2 C30 N1 114.7(2) . . ?
C28 C27 C26 121.5(2) . . ?
O6 C15 C16 118.3(3) . . ?
O6 C15 O5 125.5(3) . . ?
O5 C15 C16 116.2(3) . . ?
C20 C21 C16 120.4(2) . . ?
N6 C36 N7 114.9(3) . . ?
C15 O5 Co3 128.47(17) . 4_645 ?
C8 O3 Co1 117.34(18) . 8_566 ?
C1 O2 Co1 108.81(18) . 3 ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_2_sq
_database_code_depnum_ccdc_archive 'CCDC 1941440'
loop_
_audit_author_name
_audit_author_address
'Huaguang Yu'
;College of Physics Science and Technology, Yangzhou University
China
;
_audit_update_record             
;
2019-07-18 deposited with the CCDC.	2019-12-16 downloaded from the CCDC.
;
_audit_creation_date             2019-07-16
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C56 H38 Co2 O18 Si2, C9 H15 Co N7 O4'
_chemical_formula_sum            'C65 H53 Co3 N7 O22 Si2'
_chemical_formula_weight         1517.11
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   13.1934(7)
_cell_length_b                   25.8250(14)
_cell_length_c                   23.1357(12)
_cell_angle_alpha                90
_cell_angle_beta                 91.599(3)
_cell_angle_gamma                90
_cell_volume                     7879.7(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9619
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      23.80
_cell_measurement_theta_min      2.36
_shelx_estimated_absorpt_T_max   0.713
_shelx_estimated_absorpt_T_min   0.670
_exptl_absorpt_coefficient_mu    0.725
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6314
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.0982 before and 0.0495 after correction.
The Ratio of minimum to maximum transmission is 0.8469.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear reddish red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.279
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3108
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.5
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0460
_diffrn_reflns_av_unetI/netI     0.0230
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            242038
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.869
_diffrn_reflns_theta_min         1.577
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                13996
_reflns_number_total             18643
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.32B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.32B (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_refine_diff_density_max         0.947
_refine_diff_density_min         -0.675
_refine_diff_density_rms         0.058
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     925
_refine_ls_number_reflns         18643
_refine_ls_number_restraints     11
_refine_ls_R_factor_all          0.0667
_refine_ls_R_factor_gt           0.0464
_refine_ls_restrained_S_all      1.062
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0570P)²+7.6385P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1200
_refine_ls_wR_factor_ref         0.1332
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H) groups, All O(H,H) groups
2. Restrained distances
 C53A-C54 = C55B-C54 = C56B-C55B = C51A-C56B = C52A-C53A = C52A-C51A
 1.39 with sigma of 0.01
 C50A-C51A = C50A-C51A
 1.53 with sigma of 0.02
3. Restrained planarity
 C50A, C51A, C52A, C53A, C55B, C56B
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
Uanis(C52A) = Uanis(C53A) = Uanis(C55A) = Uanis(C56A)
Uanis(C55B) = Uanis(C56B) = Uanis(C52A) = Uanis(C53A)
5. Others
 Sof(O17A)=Sof(H17A)=Sof(O18A)=Sof(C50A)=Sof(C55A)=Sof(H55A)=Sof(C56A)=
 Sof(H56A)=Sof(C51A)=Sof(C52A)=Sof(H52A)=Sof(C53A)=Sof(H53A)=1-FVAR(1)
 Sof(O18B)=Sof(O17B)=Sof(H17B)=Sof(C50B)=Sof(C51B)=Sof(C52B)=Sof(H52B)=
 Sof(C53B)=Sof(H53B)=Sof(C55B)=Sof(H55B)=Sof(C56B)=Sof(H56B)=FVAR(1)
6.a Riding coordinates:
 O9(H9A,H9B), O17A(H17A), O17B(H17B), O19(H19A,H19B), O20(H20A,H20B), O21(H21A,
 H21B), O22(H22A,H22B)
6.b Rotating group:
 O14(H14A,H14B)
6.c Aromatic/amide H refined with riding coordinates:
 C7(H7), C6(H6A), C4(H4), C3(H3), C17(H17), C18(H18), C20(H20), C21(H21),
 C10(H10), C11(H11), C13(H13), C14(H14), C25(H25), C24(H24), C28(H28), C27(H27),
  C31(H31), C32(H32), C34(H34), C35(H35), C42(H42), C41(H41), C39(H39),
 C38(H38), C45(H45), C46(H46), C48(H48), C49(H49), C52B(H52B), C53B(H53B),
 C55A(H55A), C56A(H56A), C52A(H52A), C53A(H53A), C55B(H55B), C56B(H56B),
 C64(H64), C65(H65), C63(H63), C60(H60), C61(H61), C57(H57), C58(H58)
6.d Fitted hexagon refined as free rotating group:
 C54(C55A,C56A,C51A,C52A,C53A)
6.e Idealised tetrahedral OH refined as rotating group:
 O6(H6)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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
Co2 Co 0.22423(3) -0.64611(2) -0.29395(2) 0.03623(9) Uani 1 1 d . . . . .
Co1 Co 0.66538(3) -0.13298(2) -0.28889(2) 0.04315(10) Uani 1 1 d . . . . .
Si1 Si 1.07043(5) 0.07571(2) -0.10362(3) 0.03311(14) Uani 1 1 d . . . . .
Si2 Si 0.54291(5) -0.41212(3) -0.09353(3) 0.03718(15) Uani 1 1 d . . . . .
O2 O 1.21922(16) 0.27554(8) -0.27821(10) 0.0570(5) Uani 1 1 d . . . . .
O1 O 1.13254(15) 0.32005(7) -0.21757(9) 0.0508(5) Uani 1 1 d . . . . .
O6 O 1.50909(16) -0.06390(9) -0.08295(9) 0.0578(5) Uani 1 1 d . . . . .
H6 H 1.5578 -0.0811 -0.0713 0.087 Uiso 1 1 calc GR . . . .
O5 O 1.47031(17) -0.06630(9) 0.00980(9) 0.0616(6) Uani 1 1 d . . . . .
O4 O 0.92984(19) 0.18717(11) 0.14668(11) 0.0805(8) Uani 1 1 d . . . . .
O3 O 0.79153(15) 0.13977(8) 0.13091(8) 0.0524(5) Uani 1 1 d . . . . .
O14 O 0.08248(15) -0.63648(8) -0.33221(9) 0.0563(5) Uani 1 1 d . . . . .
H14A H 0.0353 -0.6443 -0.3076 0.084 Uiso 1 1 d GR . . . .
H14B H 0.0692 -0.6038 -0.3397 0.084 Uiso 1 1 d GR . . . .
O8 O 0.79087(18) -0.12024(8) -0.22862(10) 0.0614(6) Uani 1 1 d . . . . .
O7 O 0.70291(17) -0.05566(9) -0.26242(11) 0.0702(7) Uani 1 1 d . . . . .
O9 O 0.52345(18) -0.12328(13) -0.32174(13) 0.0993(11) Uani 1 1 d . . . . .
H9A H 0.5031 -0.0901 -0.3094 0.149 Uiso 1 1 d R . . . .
H9B H 0.4854 -0.1490 -0.3111 0.149 Uiso 1 1 d R . . . .
O10 O 0.58799(14) -0.17123(7) -0.21564(8) 0.0435(4) Uani 1 1 d . . . . .
O11 O 0.65998(15) -0.21609(8) -0.28255(8) 0.0518(5) Uani 1 1 d . . . . .
O13 O 0.24920(16) -0.57310(8) -0.26046(9) 0.0554(5) Uani 1 1 d . . . . .
O12 O 0.36379(17) -0.63042(7) -0.23623(9) 0.0539(5) Uani 1 1 d . . . . .
O15 O 0.2692(2) -0.36308(10) 0.14822(11) 0.0705(7) Uani 1 1 d . . . . .
O16 O 0.1615(2) -0.41152(18) 0.10156(13) 0.1245(15) Uani 1 1 d . . . . .
O18B O 1.0513(4) -0.4358(4) -0.0440(3) 0.138(3) Uani 0.525(3) 1 d . . P A 1
O17A O 0.9379(4) -0.4478(3) 0.1030(2) 0.088(2) Uani 0.475(3) 1 d . . P A 2
H17A H 0.9872 -0.4591 0.1186 0.132 Uiso 0.475(3) 1 d R . P A 2
O17B O 1.0021(8) -0.4132(5) 0.0432(5) 0.122(4) Uani 0.525(3) 1 d . . P A 1
H17B H 1.0625 -0.4170 0.0516 0.183 Uiso 0.525(3) 1 d R . P A 1
O18A O 1.0230(7) -0.4356(5) 0.0239(5) 0.098(3) Uani 0.475(3) 1 d . . P A 2
C1 C 1.16354(18) 0.27758(10) -0.23452(12) 0.0400(6) Uani 1 1 d . . . . .
C2 C 1.13975(18) 0.22852(10) -0.20422(11) 0.0379(5) Uani 1 1 d . . . . .
C7 C 1.1801(3) 0.18266(12) -0.22092(18) 0.0871(15) Uani 1 1 d . . . . .
H7 H 1.2216 0.1818 -0.2527 0.105 Uiso 1 1 calc R . . . .
C6 C 1.1604(3) 0.13723(12) -0.19142(17) 0.0844(14) Uani 1 1 d . . . . .
H6A H 1.1907 0.1066 -0.2033 0.101 Uiso 1 1 calc R . . . .
C5 C 1.09801(19) 0.13612(10) -0.14558(11) 0.0380(5) Uani 1 1 d . . . . .
C4 C 1.0541(3) 0.18221(13) -0.13146(17) 0.0848(14) Uani 1 1 d . . . . .
H4 H 1.0083 0.1828 -0.1016 0.102 Uiso 1 1 calc R . . . .
C3 C 1.0750(3) 0.22794(13) -0.15981(16) 0.0771(12) Uani 1 1 d . . . . .
H3 H 1.0445 0.2586 -0.1483 0.092 Uiso 1 1 calc R . . . .
C15 C 1.4515(2) -0.05166(11) -0.03867(12) 0.0458(6) Uani 1 1 d . . . . .
C16 C 1.3631(2) -0.01890(10) -0.05521(11) 0.0418(6) Uani 1 1 d . . . . .
C17 C 1.3048(2) 0.00167(11) -0.01218(12) 0.0464(6) Uani 1 1 d . . . . .
H17 H 1.3230 -0.0040 0.0264 0.056 Uiso 1 1 calc R . . . .
C18 C 1.2197(2) 0.03060(11) -0.02611(11) 0.0445(6) Uani 1 1 d . . . . .
H18 H 1.1815 0.0442 0.0035 0.053 Uiso 1 1 calc R . . . .
C19 C 1.1894(2) 0.04002(10) -0.08330(10) 0.0390(5) Uani 1 1 d . . . . .
C20 C 1.2484(3) 0.01755(15) -0.12513(13) 0.0710(11) Uani 1 1 d . . . . .
H20 H 1.2294 0.0219 -0.1638 0.085 Uiso 1 1 calc R . . . .
C21 C 1.3340(3) -0.01106(15) -0.11168(13) 0.0680(10) Uani 1 1 d . . . . .
H21 H 1.3721 -0.0251 -0.1411 0.082 Uiso 1 1 calc R . . . .
C8 C 0.8777(2) 0.15639(11) 0.11810(11) 0.0450(6) Uani 1 1 d . . . . .
C9 C 0.92038(19) 0.13660(9) 0.06321(10) 0.0353(5) Uani 1 1 d . . . . .
C10 C 0.8672(2) 0.10359(11) 0.02719(12) 0.0454(6) Uani 1 1 d . . . . .
H10 H 0.8014 0.0941 0.0359 0.054 Uiso 1 1 calc R . . . .
C11 C 0.9108(2) 0.08427(11) -0.02218(11) 0.0440(6) Uani 1 1 d . . . . .
H11 H 0.8740 0.0617 -0.0460 0.053 Uiso 1 1 calc R . . . .
C12 C 1.00829(18) 0.09797(9) -0.03666(10) 0.0331(5) Uani 1 1 d . . . . .
C13 C 1.0608(2) 0.13136(11) 0.00036(12) 0.0489(7) Uani 1 1 d . . . . .
H13 H 1.1267 0.1410 -0.0080 0.059 Uiso 1 1 calc R . . . .
C14 C 1.0172(2) 0.15057(12) 0.04938(12) 0.0493(7) Uani 1 1 d . . . . .
H14 H 1.0537 0.1732 0.0733 0.059 Uiso 1 1 calc R . . . .
C26 C 0.9846(2) 0.03142(9) -0.14578(10) 0.0371(5) Uani 1 1 d . . . . .
C25 C 0.9063(3) 0.04983(11) -0.18066(15) 0.0634(9) Uani 1 1 d . . . . .
H25 H 0.8986 0.0854 -0.1854 0.076 Uiso 1 1 calc R . . . .
C24 C 0.8389(3) 0.01682(12) -0.20876(15) 0.0663(9) Uani 1 1 d . . . . .
H24 H 0.7867 0.0304 -0.2319 0.080 Uiso 1 1 calc R . . . .
C23 C 0.8484(2) -0.03609(10) -0.20282(11) 0.0418(6) Uani 1 1 d . . . . .
C28 C 0.9273(3) -0.05492(11) -0.16948(15) 0.0631(9) Uani 1 1 d . . . . .
H28 H 0.9359 -0.0905 -0.1657 0.076 Uiso 1 1 calc R . . . .
C27 C 0.9943(3) -0.02174(11) -0.14129(15) 0.0656(9) Uani 1 1 d . . . . .
H27 H 1.0471 -0.0355 -0.1187 0.079 Uiso 1 1 calc R . . . .
C22 C 0.7763(2) -0.07225(11) -0.23301(11) 0.0465(6) Uani 1 1 d . . . . .
C29 C 0.61212(17) -0.21450(10) -0.23626(11) 0.0379(5) Uani 1 1 d . . . . .
C30 C 0.58855(18) -0.26295(10) -0.20445(11) 0.0368(5) Uani 1 1 d . . . . .
C31 C 0.5344(2) -0.26069(11) -0.15445(12) 0.0480(7) Uani 1 1 d . . . . .
H31 H 0.5088 -0.2291 -0.1421 0.058 Uiso 1 1 calc R . . . .
C32 C 0.5178(2) -0.30495(11) -0.12244(13) 0.0518(7) Uani 1 1 d . . . . .
H32 H 0.4807 -0.3027 -0.0889 0.062 Uiso 1 1 calc R . . . .
C33 C 0.5553(2) -0.35268(10) -0.13924(11) 0.0400(5) Uani 1 1 d . . . . .
C34 C 0.6076(2) -0.35432(11) -0.19066(12) 0.0522(7) Uani 1 1 d . . . . .
H34 H 0.6321 -0.3859 -0.2036 0.063 Uiso 1 1 calc R . . . .
C35 C 0.6239(2) -0.31023(11) -0.22307(12) 0.0496(7) Uani 1 1 d . . . . .
H35 H 0.6587 -0.3124 -0.2574 0.060 Uiso 1 1 calc R . . . .
C36 C 0.3313(2) -0.58450(10) -0.23494(11) 0.0435(6) Uani 1 1 d . . . . .
C37 C 0.3891(2) -0.54348(10) -0.20277(11) 0.0420(6) Uani 1 1 d . . . . .
C42 C 0.3612(3) -0.49220(11) -0.20926(13) 0.0549(7) Uani 1 1 d . . . . .
H42 H 0.3072 -0.4835 -0.2341 0.066 Uiso 1 1 calc R . . . .
C41 C 0.4129(3) -0.45385(11) -0.17921(13) 0.0551(8) Uani 1 1 d . . . . .
H41 H 0.3944 -0.4195 -0.1851 0.066 Uiso 1 1 calc R . . . .
C40 C 0.4917(2) -0.46519(10) -0.14051(11) 0.0403(6) Uani 1 1 d . . . . .
C39 C 0.5184(3) -0.51675(11) -0.13403(13) 0.0545(7) Uani 1 1 d . . . . .
H39 H 0.5705 -0.5257 -0.1080 0.065 Uiso 1 1 calc R . . . .
C38 C 0.4691(3) -0.55521(11) -0.16543(13) 0.0554(8) Uani 1 1 d . . . . .
H38 H 0.4902 -0.5894 -0.1613 0.067 Uiso 1 1 calc R . . . .
C43 C 0.2431(3) -0.38760(16) 0.10448(14) 0.0674(10) Uani 1 1 d . . . . .
C44 C 0.3144(2) -0.39013(13) 0.05545(12) 0.0518(7) Uani 1 1 d . . . . .
C45 C 0.3980(2) -0.35893(11) 0.05340(12) 0.0505(7) Uani 1 1 d . . . . .
H45 H 0.4099 -0.3342 0.0820 0.061 Uiso 1 1 calc R . . . .
C46 C 0.4649(2) -0.36414(11) 0.00864(12) 0.0488(7) Uani 1 1 d . . . . .
H46 H 0.5212 -0.3425 0.0077 0.059 Uiso 1 1 calc R . . . .
C47 C 0.45046(19) -0.40088(10) -0.03490(10) 0.0396(5) Uani 1 1 d . . . . .
C48 C 0.3652(2) -0.43198(15) -0.03131(13) 0.0628(9) Uani 1 1 d . . . . .
H48 H 0.3533 -0.4573 -0.0593 0.075 Uiso 1 1 calc R . . . .
C49 C 0.2974(2) -0.42635(17) 0.01279(14) 0.0728(11) Uani 1 1 d . . . . .
H49 H 0.2400 -0.4472 0.0136 0.087 Uiso 1 1 calc R . . . .
C50B C 0.9840(6) -0.4286(4) -0.0118(5) 0.090(3) Uani 0.525(3) 1 d . . P A 1
C50A C 0.9419(7) -0.4410(4) 0.0503(4) 0.075(2) Uani 0.475(3) 1 d D . P A 2
C51B C 0.8734(5) -0.4294(4) -0.0280(3) 0.072(2) Uani 0.525(3) 1 d . . P A 1
C52B C 0.8459(5) -0.4470(3) -0.0846(4) 0.074(2) Uani 0.525(3) 1 d . . P A 1
H52B H 0.8945 -0.4591 -0.1096 0.089 Uiso 0.525(3) 1 calc R . P A 1
C53B C 0.7450(5) -0.4454(3) -0.1011(3) 0.0652(17) Uani 0.525(3) 1 d . . P A 1
H53B H 0.7232 -0.4555 -0.1380 0.078 Uiso 0.525(3) 1 calc R . P A 1
C54 C 0.67181(19) -0.42695(11) -0.05741(13) 0.0558(7) Uani 1 1 d D . . . .
C55A C 0.6658(3) -0.4399(2) 0.00071(14) 0.0821(11) Uani 0.475(3) 1 d G . P A 2
H55A H 0.6028 -0.4447 0.0170 0.099 Uiso 0.475(3) 1 calc R . P A 2
C56A C 0.7538(4) -0.4457(3) 0.03448(14) 0.0821(11) Uani 0.475(3) 1 d G . P A 2
H56A H 0.7498 -0.4543 0.0734 0.099 Uiso 0.475(3) 1 calc R . P A 2
C51A C 0.8479(3) -0.4385(2) 0.0101(2) 0.0627(19) Uani 0.475(3) 1 d DG . P A 2
C52A C 0.85399(18) -0.4256(3) -0.0480(2) 0.0821(11) Uani 0.475(3) 1 d DG . P A
2
H52A H 0.9170 -0.4208 -0.0643 0.099 Uiso 0.475(3) 1 calc R . P A 2
C53A C 0.7659(2) -0.4198(2) -0.08177(15) 0.0821(11) Uani 0.475(3) 1 d DG . P A
2
H53A H 0.7700 -0.4112 -0.1207 0.099 Uiso 0.475(3) 1 calc R . P A 2
C55B C 0.7008(5) -0.4117(4) -0.0081(3) 0.0821(11) Uani 0.525(3) 1 d D . P A 1
H55B H 0.6521 -0.4047 0.0191 0.099 Uiso 0.525(3) 1 calc R . P A 1
C56B C 0.7980(5) -0.4052(3) 0.0071(3) 0.0821(11) Uani 0.525(3) 1 d D . P A 1
H56B H 0.8168 -0.3856 0.0393 0.099 Uiso 0.525(3) 1 calc R . P A 1
Co3 Co 0.96368(3) -0.26284(2) -0.27523(2) 0.04198(10) Uani 1 1 d . . . . .
O19 O 0.82884(16) -0.26632(11) -0.32356(9) 0.0718(7) Uani 1 1 d . . . . .
H19A H 0.8637 -0.2374 -0.3242 0.108 Uiso 1 1 d R . . . .
H19B H 0.7773 -0.2579 -0.3041 0.108 Uiso 1 1 d R . . . .
O20 O 0.9712(2) -0.34381(10) -0.28035(12) 0.0888(9) Uani 1 1 d . . . . .
H20A H 1.0227 -0.3333 -0.2509 0.133 Uiso 1 1 d R . . . .
H20B H 0.9252 -0.3280 -0.3025 0.133 Uiso 1 1 d R . . . .
O21 O 1.08774(14) -0.26051(7) -0.22060(8) 0.0471(4) Uani 1 1 d . . . . .
H21A H 1.0850 -0.2332 -0.1982 0.071 Uiso 1 1 d R . . . .
H21B H 1.1438 -0.2549 -0.2393 0.071 Uiso 1 1 d R . . . .
O22 O 0.95536(15) -0.18177(8) -0.27611(9) 0.0527(5) Uani 1 1 d . . . . .
H22A H 0.9003 -0.1668 -0.2651 0.079 Uiso 1 1 d R . . . .
H22B H 1.0132 -0.1654 -0.2749 0.079 Uiso 1 1 d R . . . .
N6 N 0.87872(16) -0.26408(9) -0.19464(9) 0.0413(5) Uani 1 1 d . . . . .
N7 N 0.8238(2) -0.29141(10) -0.10871(11) 0.0644(8) Uani 1 1 d . . . . .
N5 N 0.79897(15) -0.24109(8) -0.11781(8) 0.0368(4) Uani 1 1 d . . . . .
N4 N 0.64997(17) -0.13767(9) -0.05346(9) 0.0442(5) Uani 1 1 d . . . . .
N2 N 0.63189(16) -0.22889(9) 0.06644(9) 0.0417(5) Uani 1 1 d . . . . .
N3 N 0.6660(2) -0.27602(10) 0.08424(10) 0.0558(6) Uani 1 1 d . . . . .
N1 N 0.55956(18) -0.24250(10) 0.14853(9) 0.0476(5) Uani 1 1 d . . . . .
C64 C 0.83261(18) -0.22576(10) -0.16928(10) 0.0378(5) Uani 1 1 d . . . . .
H64 H 0.8244 -0.1927 -0.1847 0.045 Uiso 1 1 calc R . . . .
C65 C 0.8710(3) -0.30279(13) -0.15619(14) 0.0635(9) Uani 1 1 d . . . . .
H65 H 0.8974 -0.3356 -0.1628 0.076 Uiso 1 1 calc R . . . .
C62 C 0.74109(17) -0.21356(10) -0.07710(9) 0.0339(5) Uani 1 1 d . . . . .
C63 C 0.71868(18) -0.23635(10) -0.02482(10) 0.0376(5) Uani 1 1 d . . . . .
H63 H 0.7414 -0.2694 -0.0153 0.045 Uiso 1 1 calc R . . . .
C59 C 0.66090(18) -0.20769(10) 0.01265(10) 0.0378(5) Uani 1 1 d . . . . .
C60 C 0.6288(2) -0.15864(11) -0.00257(11) 0.0450(6) Uani 1 1 d . . . . .
H60 H 0.5913 -0.1396 0.0234 0.054 Uiso 1 1 calc R . . . .
C61 C 0.70521(19) -0.16458(10) -0.09038(10) 0.0392(5) Uani 1 1 d . . . . .
H61 H 0.7200 -0.1500 -0.1259 0.047 Uiso 1 1 calc R . . . .
C57 C 0.6201(2) -0.28220(13) 0.13338(12) 0.0546(7) Uani 1 1 d . . . . .
H57 H 0.6285 -0.3117 0.1561 0.066 Uiso 1 1 calc R . . . .
C58 C 0.5686(2) -0.20993(12) 0.10553(12) 0.0551(8) Uani 1 1 d . . . . .
H58 H 0.5358 -0.1781 0.1026 0.066 Uiso 1 1 calc R . . . .


_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
Co2 O2 2.0572(19) 1_445 ?
Co2 O1 2.3386(19) 1_445 ?
Co2 O3 1.9808(18) 4 ?
Co2 O14 2.062(2) . ?
Co2 O13 2.061(2) . ?
Co2 O12 2.280(2) . ?
Co1 O8 2.160(2) . ?
Co1 O7 2.142(2) . ?
Co1 O9 2.017(2) . ?
Co1 O10 2.2332(18) . ?
Co1 O11 2.153(2) . ?
Co1 O15 2.028(2) 4_655 ?
Si1 C5 1.878(2) . ?
Si1 C19 1.869(3) . ?
Si1 C12 1.864(2) . ?
Si1 C26 1.865(3) . ?
Si2 C33 1.874(3) . ?
Si2 C40 1.864(3) . ?
Si2 C47 1.872(3) . ?
Si2 C54 1.913(2) . ?
O2 Co2 2.0572(19) 1_665 ?
O2 C1 1.267(3) . ?
O1 Co2 2.3386(19) 1_665 ?
O1 C1 1.238(3) . ?
O6 C15 1.330(3) . ?
O5 C15 1.203(3) . ?
O4 C8 1.232(3) . ?
O3 Co2 1.9809(18) 4_656 ?
O3 C8 1.258(3) . ?
O8 C22 1.258(4) . ?
O7 C22 1.244(3) . ?
O10 C29 1.259(3) . ?
O11 C29 1.259(3) . ?
O13 C36 1.254(3) . ?
O12 C36 1.262(3) . ?
O15 Co1 2.029(2) 4_556 ?
O15 C43 1.235(4) . ?
O16 C43 1.242(5) . ?
O18B C50B 1.190(10) . ?
O17A C50A 1.233(10) . ?
O17B C50B 1.347(15) . ?
O18A C50A 1.255(14) . ?
C1 C2 1.486(3) . ?
C2 C7 1.359(4) . ?
C2 C3 1.354(4) . ?
C7 C6 1.385(4) . ?
C6 C5 1.361(4) . ?
C5 C4 1.367(4) . ?
C4 C3 1.383(4) . ?
C15 C16 1.483(4) . ?
C16 C17 1.381(4) . ?
C16 C21 1.366(4) . ?
C17 C18 1.380(4) . ?
C18 C19 1.392(4) . ?
C19 C20 1.386(4) . ?
C20 C21 1.379(4) . ?
C8 C9 1.494(3) . ?
C9 C10 1.372(4) . ?
C9 C14 1.374(4) . ?
C10 C11 1.386(3) . ?
C11 C12 1.384(3) . ?
C12 C13 1.387(3) . ?
C13 C14 1.378(4) . ?
C26 C25 1.378(4) . ?
C26 C27 1.382(4) . ?
C25 C24 1.381(4) . ?
C24 C23 1.379(4) . ?
C23 C28 1.367(4) . ?
C23 C22 1.493(4) . ?
C28 C27 1.382(4) . ?
C29 C30 1.489(3) . ?
C30 C31 1.378(4) . ?
C30 C35 1.380(4) . ?
C31 C32 1.383(4) . ?
C32 C33 1.388(4) . ?
C33 C34 1.392(4) . ?
C34 C35 1.384(4) . ?
C36 C37 1.492(4) . ?
C37 C42 1.382(4) . ?
C37 C38 1.379(4) . ?
C42 C41 1.379(4) . ?
C41 C40 1.384(4) . ?
C40 C39 1.384(4) . ?
C39 C38 1.382(4) . ?
C43 C44 1.495(4) . ?
C44 C45 1.368(4) . ?
C44 C49 1.373(5) . ?
C45 C46 1.386(4) . ?
C46 C47 1.393(4) . ?
C47 C48 1.387(4) . ?
C48 C49 1.383(4) . ?
C50B C51B 1.496(11) . ?
C50A C51A 1.530(7) . ?
C51B C52B 1.424(11) . ?
C51B C56B 1.443(11) . ?
C52B C53B 1.375(9) . ?
C53B C54 1.496(8) . ?
C54 C55A 1.3900 . ?
C54 C53A 1.3900 . ?
C54 C55B 1.256(6) . ?
C55A C56A 1.3900 . ?
C56A C51A 1.3900 . ?
C51A C52A 1.3900 . ?
C52A C53A 1.3900 . ?
C55B C56B 1.331(7) . ?
Co3 O19 2.077(2) . ?
Co3 O20 2.097(3) . ?
Co3 O21 2.0408(19) . ?
Co3 O22 2.096(2) . ?
Co3 N6 2.203(2) . ?
Co3 N1 2.203(2) 4_655 ?
N6 C64 1.309(3) . ?
N6 C65 1.344(4) . ?
N7 N5 1.355(3) . ?
N7 C65 1.311(4) . ?
N5 C64 1.342(3) . ?
N5 C62 1.420(3) . ?
N4 C60 1.333(3) . ?
N4 C61 1.334(3) . ?
N2 N3 1.357(3) . ?
N2 C59 1.422(3) . ?
N2 C58 1.340(3) . ?
N3 C57 1.313(3) . ?
N1 Co3 2.203(2) 4_556 ?
N1 C57 1.352(4) . ?
N1 C58 1.311(3) . ?
C62 C63 1.384(3) . ?
C62 C61 1.382(4) . ?
C63 C59 1.385(3) . ?
C59 C60 1.378(4) . ?

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
O2 Co2 O1 58.59(7) 1_445 1_445 ?
O2 Co2 O14 99.29(9) 1_445 . ?
O2 Co2 O13 146.99(9) 1_445 . ?
O2 Co2 O12 95.77(8) 1_445 . ?
O3 Co2 O2 104.72(9) 4 1_445 ?
O3 Co2 O1 161.45(8) 4 1_445 ?
O3 Co2 O14 92.10(8) 4 . ?
O3 Co2 O13 100.57(9) 4 . ?
O3 Co2 O12 97.18(8) 4 . ?
O14 Co2 O1 83.53(8) . 1_445 ?
O14 Co2 O12 159.71(8) . . ?
O13 Co2 O1 97.95(8) . 1_445 ?
O13 Co2 O14 100.64(9) . . ?
O13 Co2 O12 59.96(8) . . ?
O12 Co2 O1 92.87(8) . 1_445 ?
O8 Co1 O10 86.33(8) . . ?
O7 Co1 O8 60.44(8) . . ?
O7 Co1 O10 107.59(9) . . ?
O7 Co1 O11 156.57(9) . . ?
O9 Co1 O8 155.69(13) . . ?
O9 Co1 O7 101.35(12) . . ?
O9 Co1 O10 84.35(8) . . ?
O9 Co1 O11 96.74(11) . . ?
O9 Co1 O15 111.99(12) . 4_655 ?
O11 Co1 O8 97.71(8) . . ?
O11 Co1 O10 59.37(7) . . ?
O15 Co1 O8 87.13(10) 4_655 . ?
O15 Co1 O7 95.54(10) 4_655 . ?
O15 Co1 O10 148.68(9) 4_655 . ?
O15 Co1 O11 91.33(8) 4_655 . ?
C19 Si1 C5 111.47(12) . . ?
C12 Si1 C5 105.64(11) . . ?
C12 Si1 C19 109.20(11) . . ?
C12 Si1 C26 110.43(11) . . ?
C26 Si1 C5 111.26(11) . . ?
C26 Si1 C19 108.81(11) . . ?
C33 Si2 C54 108.67(12) . . ?
C40 Si2 C33 108.01(12) . . ?
C40 Si2 C47 107.68(12) . . ?
C40 Si2 C54 114.26(13) . . ?
C47 Si2 C33 110.53(12) . . ?
C47 Si2 C54 107.69(12) . . ?
C1 O2 Co2 97.04(16) . 1_665 ?
C1 O1 Co2 84.80(15) . 1_665 ?
C8 O3 Co2 127.49(18) . 4_656 ?
C22 O8 Co1 89.15(17) . . ?
C22 O7 Co1 90.32(18) . . ?
C29 O10 Co1 88.81(14) . . ?
C29 O11 Co1 92.50(16) . . ?
C36 O13 Co2 95.12(17) . . ?
C36 O12 Co2 84.91(17) . . ?
C43 O15 Co1 112.6(2) . 4_556 ?
O2 C1 C2 118.4(2) . . ?
O1 C1 O2 119.6(2) . . ?
O1 C1 C2 122.0(2) . . ?
C7 C2 C1 121.3(2) . . ?
C3 C2 C1 120.9(2) . . ?
C3 C2 C7 117.8(3) . . ?
C2 C7 C6 121.2(3) . . ?
C5 C6 C7 121.8(3) . . ?
C6 C5 Si1 123.4(2) . . ?
C6 C5 C4 115.9(3) . . ?
C4 C5 Si1 120.7(2) . . ?
C5 C4 C3 122.6(3) . . ?
C2 C3 C4 120.5(3) . . ?
O6 C15 C16 113.5(2) . . ?
O5 C15 O6 122.4(3) . . ?
O5 C15 C16 124.1(3) . . ?
C17 C16 C15 118.9(2) . . ?
C21 C16 C15 122.0(2) . . ?
C21 C16 C17 119.0(3) . . ?
C18 C17 C16 120.4(3) . . ?
C17 C18 C19 121.8(2) . . ?
C18 C19 Si1 122.78(19) . . ?
C20 C19 Si1 121.0(2) . . ?
C20 C19 C18 116.0(2) . . ?
C21 C20 C19 122.6(3) . . ?
C16 C21 C20 120.1(3) . . ?
O4 C8 O3 126.1(2) . . ?
O4 C8 C9 117.3(2) . . ?
O3 C8 C9 116.6(2) . . ?
C10 C9 C8 122.0(2) . . ?
C10 C9 C14 119.0(2) . . ?
C14 C9 C8 118.9(2) . . ?
C9 C10 C11 120.5(2) . . ?
C12 C11 C10 121.2(2) . . ?
C11 C12 Si1 123.77(18) . . ?
C11 C12 C13 117.4(2) . . ?
C13 C12 Si1 118.76(18) . . ?
C14 C13 C12 121.3(2) . . ?
C9 C14 C13 120.6(2) . . ?
C25 C26 Si1 121.9(2) . . ?
C25 C26 C27 116.9(3) . . ?
C27 C26 Si1 121.1(2) . . ?
C26 C25 C24 121.7(3) . . ?
C23 C24 C25 120.6(3) . . ?
C24 C23 C22 121.2(3) . . ?
C28 C23 C24 118.3(3) . . ?
C28 C23 C22 120.4(3) . . ?
C23 C28 C27 120.8(3) . . ?
C28 C27 C26 121.6(3) . . ?
O8 C22 C23 119.0(3) . . ?
O7 C22 O8 119.9(3) . . ?
O7 C22 C23 121.1(3) . . ?
O10 C29 C30 120.0(2) . . ?
O11 C29 O10 119.3(2) . . ?
O11 C29 C30 120.6(2) . . ?
C31 C30 C29 120.0(2) . . ?
C31 C30 C35 119.2(2) . . ?
C35 C30 C29 120.8(2) . . ?
C30 C31 C32 120.6(3) . . ?
C31 C32 C33 121.4(2) . . ?
C32 C33 Si2 122.2(2) . . ?
C32 C33 C34 117.1(2) . . ?
C34 C33 Si2 120.7(2) . . ?
C35 C34 C33 121.8(3) . . ?
C30 C35 C34 120.0(2) . . ?
O13 C36 O12 120.0(3) . . ?
O13 C36 C37 119.4(2) . . ?
O12 C36 C37 120.6(3) . . ?
C42 C37 C36 119.7(3) . . ?
C38 C37 C36 121.9(2) . . ?
C38 C37 C42 118.4(3) . . ?
C41 C42 C37 120.5(3) . . ?
C42 C41 C40 121.7(3) . . ?
C41 C40 Si2 118.4(2) . . ?
C39 C40 Si2 123.9(2) . . ?
C39 C40 C41 117.2(3) . . ?
C38 C39 C40 121.3(3) . . ?
C37 C38 C39 120.8(3) . . ?
O15 C43 O16 121.4(3) . . ?
O15 C43 C44 118.5(3) . . ?
O16 C43 C44 120.0(3) . . ?
C45 C44 C43 121.7(3) . . ?
C45 C44 C49 119.4(3) . . ?
C49 C44 C43 118.8(3) . . ?
C44 C45 C46 120.0(3) . . ?
C45 C46 C47 121.9(3) . . ?
C46 C47 Si2 123.4(2) . . ?
C48 C47 Si2 120.0(2) . . ?
C48 C47 C46 116.5(2) . . ?
C49 C48 C47 121.7(3) . . ?
C44 C49 C48 120.4(3) . . ?
O18B C50B O17B 121.5(10) . . ?
O18B C50B C51B 125.4(11) . . ?
O17B C50B C51B 112.8(8) . . ?
O17A C50A O18A 123.9(9) . . ?
O17A C50A C51A 123.4(8) . . ?
O18A C50A C51A 112.7(8) . . ?
C52B C51B C50B 117.2(7) . . ?
C52B C51B C56B 119.5(6) . . ?
C56B C51B C50B 122.4(8) . . ?
C53B C52B C51B 117.8(6) . . ?
C52B C53B C54 117.4(6) . . ?
C53B C54 Si2 110.6(3) . . ?
C55A C54 Si2 113.36(19) . . ?
C55A C54 C53A 120.0 . . ?
C53A C54 Si2 126.14(19) . . ?
C55B C54 Si2 125.4(4) . . ?
C55B C54 C53B 121.8(4) . . ?
C56A C55A C54 120.0 . . ?
C55A C56A C51A 120.0 . . ?
C56A C51A C50A 117.7(5) . . ?
C56A C51A C52A 120.0 . . ?
C52A C51A C50A 122.1(5) . . ?
C51A C52A C53A 120.0 . . ?
C52A C53A C54 120.0 . . ?
C54 C55B C56B 123.2(7) . . ?
C55B C56B C51B 118.1(7) . . ?
O19 Co3 O20 88.14(12) . . ?
O19 Co3 O22 89.67(10) . . ?
O19 Co3 N6 90.38(8) . . ?
O19 Co3 N1 94.25(9) . 4_655 ?
O20 Co3 N6 93.40(9) . . ?
O20 Co3 N1 89.31(10) . 4_655 ?
O21 Co3 O19 174.27(8) . . ?
O21 Co3 O20 91.49(11) . . ?
O21 Co3 O22 91.00(8) . . ?
O21 Co3 N6 83.94(8) . . ?
O21 Co3 N1 91.46(8) . 4_655 ?
O22 Co3 O20 176.20(10) . . ?
O22 Co3 N6 89.72(8) . . ?
O22 Co3 N1 87.76(8) . 4_655 ?
N6 Co3 N1 174.71(9) . 4_655 ?
C64 N6 Co3 128.48(18) . . ?
C64 N6 C65 102.8(2) . . ?
C65 N6 Co3 128.40(19) . . ?
C65 N7 N5 101.7(2) . . ?
N7 N5 C62 120.6(2) . . ?
C64 N5 N7 109.6(2) . . ?
C64 N5 C62 129.7(2) . . ?
C60 N4 C61 119.1(2) . . ?
N3 N2 C59 121.0(2) . . ?
C58 N2 N3 109.3(2) . . ?
C58 N2 C59 129.6(2) . . ?
C57 N3 N2 102.4(2) . . ?
C57 N1 Co3 127.69(18) . 4_556 ?
C58 N1 Co3 129.3(2) . 4_556 ?
C58 N1 C57 102.9(2) . . ?
N6 C64 N5 110.1(2) . . ?
N7 C65 N6 115.8(3) . . ?
C63 C62 N5 119.9(2) . . ?
C61 C62 N5 119.9(2) . . ?
C61 C62 C63 120.2(2) . . ?
C62 C63 C59 117.0(2) . . ?
C63 C59 N2 120.6(2) . . ?
C60 C59 N2 119.3(2) . . ?
C60 C59 C63 120.1(2) . . ?
N4 C60 C59 121.9(2) . . ?
N4 C61 C62 121.6(2) . . ?
N3 C57 N1 115.0(3) . . ?
N1 C58 N2 110.4(3) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_20161101-12-3_sq
_database_code_depnum_ccdc_archive 'CCDC 1941441'
loop_
_audit_author_name
_audit_author_address
'Huaguang Yu'
;College of Physics Science and Technology, Yangzhou University
China
;
_audit_update_record             
;
2019-07-18 deposited with the CCDC.	2019-12-16 downloaded from the CCDC.
;
_audit_creation_date             2019-07-16
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C56 H38 Cd2 O18 Si2, C9 H15 Cd N7 O4'
_chemical_formula_sum            'C65 H53 Cd3 N7 O22 Si2'
_chemical_formula_weight         1677.52
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   13.3181(12)
_cell_length_b                   26.176(3)
_cell_length_c                   23.3090(19)
_cell_angle_alpha                90
_cell_angle_beta                 93.237(3)
_cell_angle_gamma                90
_cell_volume                     8112.8(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9947
_cell_measurement_temperature    295
_cell_measurement_theta_max      27.119
_cell_measurement_theta_min      2.342
_shelx_estimated_absorpt_T_max   0.720
_shelx_estimated_absorpt_T_min   0.668
_exptl_absorpt_coefficient_mu    0.877
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.631
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.373
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       rhombohedral
_exptl_crystal_F_000             3360
_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.4
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0596
_diffrn_reflns_av_unetI/netI     0.0687
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            76914
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.547
_diffrn_reflns_theta_min         1.967
_diffrn_ambient_temperature      295
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12558
_reflns_number_total             18495
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.27A (Bruker, 2012)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.27A (Bruker, 2012)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         1.024
_refine_diff_density_min         -0.628
_refine_diff_density_rms         0.084
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     915
_refine_ls_number_reflns         18495
_refine_ls_number_restraints     16
_refine_ls_R_factor_all          0.0792
_refine_ls_R_factor_gt           0.0477
_refine_ls_restrained_S_all      1.071
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0643P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1201
_refine_ls_wR_factor_ref         0.1303
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H) groups, All O(H,H) groups
2. Restrained distances
 C54-C53A = C55A-C54 = C56A-C55A = C56A-C51A = C52A-C53A = C52A-C51A
 1.39 with sigma of 0.005
 C51B-C50B = C51A-C50A
 1.51 with sigma of 0.02
 O17B-C50B = O18B-C50B = O17A-C50A = O18A-C50A
 1.21 with sigma of 0.01
3. Restrained planarity
 C53A, C52A, C51A, C56A, C55A, C54, C50A
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
Uanis(C51B) = Uanis(C51A)
Uanis(C52B) = Uanis(C52A)
Uanis(C53B) = Uanis(C53A)
Uanis(C55B) = Uanis(C55A)
Uanis(C56B) = Uanis(C56A)
Uanis(O17B) = Uanis(O17A)
Uanis(O18B) = Uanis(O18A)
5. Others
 Sof(C52A)=Sof(H52A)=Sof(C53A)=Sof(H53A)=Sof(C55A)=Sof(H55A)=Sof(C56A)=
 Sof(H56A)=Sof(C51A)=Sof(C50A)=Sof(O17A)=Sof(H18A)=Sof(O18A)=1-FVAR(1)
 Sof(C51B)=Sof(C52B)=Sof(H52B)=Sof(C53B)=Sof(H53B)=Sof(C55B)=Sof(H55B)=
 Sof(C56B)=Sof(H56B)=Sof(C50B)=Sof(O17B)=Sof(H18B)=Sof(O18B)=FVAR(1)
6.a Riding coordinates:
 O17B(H18B), O17A(H18A), O9(H9A,H9B), O21(H21A,H21B), O20(H20A,H20B), O19(H19A,
 H19B), O22(H22A,H22B)
6.b Rotating group:
 O14(H14A,H14B)
6.c Aromatic/amide H refined with riding coordinates:
 C34(H34), C32(H32), C31(H31), C35(H35), C64(H64), C27(H27), C18(H18),
 C63(H63), C61(H61), C60(H60), C41(H41), C42(H42), C38(H38), C49(H49), C45(H45),
  C46(H46), C13(H13), C11(H11), C57(H57), C58(H58), C10(H10), C48(H48),
 C39(H39), C28(H28), C24(H24), C3(H3), C7(H7), C25(H25), C6(H6), C4(H4),
 C17(H17), C20(H20), C21(H21), C14(H14), C52B(H52B), C53B(H53B), C55B(H55B),
 C56B(H56B), C52A(H52A), C53A(H53A), C55A(H55A), C56A(H56A), C65(H65)
6.d Fitted hexagon refined as free rotating group:
 C51B(C52B,C53B,C54,C55B,C56B)
6.e Idealised tetrahedral OH refined as rotating group:
 O6(H6A)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
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
Cd2 Cd 0.72865(2) 0.14744(2) 0.20074(2) 0.03928(9) Uani 1 1 d . . . . .
Cd1 Cd 1.15832(2) -0.36663(2) 0.20361(2) 0.04111(9) Uani 1 1 d . . . . .
Si1 Si 1.57491(7) -0.57542(4) 0.39757(4) 0.0354(2) Uani 1 1 d . . . . .
Si2 Si 1.04886(7) -0.08865(4) 0.41080(4) 0.0327(2) Uani 1 1 d . . . . .
C33 C 1.0611(3) -0.14652(14) 0.36440(14) 0.0358(8) Uani 1 1 d . . . . .
O10 O 1.1559(2) -0.27674(10) 0.21688(11) 0.0521(7) Uani 1 1 d . . . . .
O11 O 1.0842(2) -0.32275(10) 0.28080(11) 0.0517(7) Uani 1 1 d . . . . .
C29 C 1.1099(2) -0.28013(15) 0.26226(15) 0.0365(8) Uani 1 1 d . . . . .
C30 C 1.0903(2) -0.23353(13) 0.29628(15) 0.0353(8) Uani 1 1 d . . . . .
C34 C 1.0235(3) -0.19375(15) 0.37849(16) 0.0472(9) Uani 1 1 d . . . . .
H34 H 0.9874 -0.1969 0.4113 0.057 Uiso 1 1 calc R . . . .
C32 C 1.1116(3) -0.14380(15) 0.31406(16) 0.0481(10) Uani 1 1 d . . . . .
H32 H 1.1361 -0.1124 0.3026 0.058 Uiso 1 1 calc R . . . .
C31 C 1.1267(3) -0.18631(15) 0.28044(16) 0.0472(9) Uani 1 1 d . . . . .
H31 H 1.1613 -0.1832 0.2471 0.057 Uiso 1 1 calc R . . . .
C35 C 1.0380(3) -0.23660(15) 0.34503(17) 0.0469(10) Uani 1 1 d . . . . .
H35 H 1.0117 -0.2679 0.3558 0.056 Uiso 1 1 calc R . . . .
Cd3 Cd 1.46882(2) -0.23349(2) 0.22926(2) 0.04837(10) Uani 1 1 d . . . . .
C47 C 0.9587(2) -0.10213(14) 0.46789(14) 0.0360(8) Uani 1 1 d . . . . .
C5 C 1.6038(3) -0.63424(14) 0.35540(16) 0.0395(8) Uani 1 1 d . . . . .
C19 C 1.6924(3) -0.53974(14) 0.42005(15) 0.0432(9) Uani 1 1 d . . . . .
C12 C 1.5083(3) -0.59721(13) 0.46181(14) 0.0362(8) Uani 1 1 d . . . . .
C26 C 1.4916(3) -0.53112(14) 0.35413(14) 0.0398(8) Uani 1 1 d . . . . .
N5 N 1.2988(2) -0.26098(12) 0.38726(12) 0.0401(7) Uani 1 1 d . . . . .
C64 C 1.3300(3) -0.27476(16) 0.33602(15) 0.0431(9) Uani 1 1 d . . . . .
H64 H 1.3199 -0.3066 0.3190 0.052 Uiso 1 1 calc R . . . .
N7 N 1.3265(3) -0.21227(15) 0.39909(15) 0.0673(11) Uani 1 1 d . . . . .
N6 N 1.3772(2) -0.23626(13) 0.31336(13) 0.0477(8) Uani 1 1 d . . . . .
C27 C 1.4175(3) -0.54887(16) 0.31494(18) 0.0602(12) Uani 1 1 d . . . . .
H27 H 1.4128 -0.5837 0.3076 0.072 Uiso 1 1 calc R . . . .
C18 C 1.7221(3) -0.52879(16) 0.47581(16) 0.0493(10) Uani 1 1 d . . . . .
H18 H 1.6850 -0.5418 0.5051 0.059 Uiso 1 1 calc R . . . .
C63 C 1.2222(2) -0.26644(14) 0.47899(14) 0.0378(8) Uani 1 1 d . . . . .
H63 H 1.2468 -0.2342 0.4890 0.045 Uiso 1 1 calc R . . . .
C61 C 1.2034(3) -0.33646(15) 0.41275(15) 0.0417(9) Uani 1 1 d . . . . .
H61 H 1.2163 -0.3505 0.3773 0.050 Uiso 1 1 calc R . . . .
C62 C 1.2407(2) -0.28859(14) 0.42696(13) 0.0368(8) Uani 1 1 d . . . . .
N3 N 1.1681(3) -0.22560(14) 0.58466(14) 0.0537(9) Uani 1 1 d . . . . .
N2 N 1.1390(2) -0.27354(12) 0.56894(12) 0.0426(7) Uani 1 1 d . . . . .
C59 C 1.1650(3) -0.29459(14) 0.51581(14) 0.0389(8) Uani 1 1 d . . . . .
N4 N 1.1491(2) -0.36290(13) 0.44890(13) 0.0495(8) Uani 1 1 d . . . . .
C60 C 1.1309(3) -0.34260(16) 0.49946(15) 0.0466(10) Uani 1 1 d . . . . .
H60 H 1.0940 -0.3613 0.5248 0.056 Uiso 1 1 calc R . . . .
O13 O 0.8658(2) 0.12670(10) 0.26942(12) 0.0520(7) Uani 1 1 d . . . . .
O12 O 0.7608(2) 0.06770(10) 0.23629(12) 0.0576(7) Uani 1 1 d . . . . .
C36 C 0.8379(3) 0.08054(15) 0.26654(15) 0.0424(9) Uani 1 1 d . . . . .
C37 C 0.8946(3) 0.04048(13) 0.29960(14) 0.0367(8) Uani 1 1 d . . . . .
C40 C 0.9962(3) -0.03581(13) 0.36449(14) 0.0362(8) Uani 1 1 d . . . . .
C41 C 0.9192(3) -0.04762(15) 0.32341(18) 0.0558(11) Uani 1 1 d . . . . .
H41 H 0.9013 -0.0816 0.3171 0.067 Uiso 1 1 calc R . . . .
C42 C 0.8696(3) -0.01016(15) 0.29238(17) 0.0542(11) Uani 1 1 d . . . . .
H42 H 0.8179 -0.0191 0.2658 0.065 Uiso 1 1 calc R . . . .
C38 C 0.9724(3) 0.05267(15) 0.33965(18) 0.0561(11) Uani 1 1 d . . . . .
H38 H 0.9917 0.0866 0.3450 0.067 Uiso 1 1 calc R . . . .
C44 C 0.8271(3) -0.11856(15) 0.55594(15) 0.0400(8) Uani 1 1 d . . . . .
C49 C 0.8052(3) -0.08323(18) 0.51438(17) 0.0574(12) Uani 1 1 d . . . . .
H49 H 0.7460 -0.0644 0.5151 0.069 Uiso 1 1 calc R . . . .
C45 C 0.9138(3) -0.14643(15) 0.55395(16) 0.0458(9) Uani 1 1 d . . . . .
H45 H 0.9294 -0.1709 0.5820 0.055 Uiso 1 1 calc R . . . .
C46 C 0.9784(3) -0.13832(14) 0.51019(16) 0.0445(9) Uani 1 1 d . . . . .
H46 H 1.0367 -0.1578 0.5093 0.053 Uiso 1 1 calc R . . . .
C13 C 1.5580(3) -0.62711(15) 0.50373(16) 0.0474(9) Uani 1 1 d . . . . .
H13 H 1.6257 -0.6347 0.5006 0.057 Uiso 1 1 calc R . . . .
C9 C 1.4094(3) -0.63479(14) 0.55552(16) 0.0451(9) Uani 1 1 d . . . . .
C11 C 1.4076(3) -0.58686(17) 0.46802(18) 0.0562(11) Uani 1 1 d . . . . .
H11 H 1.3719 -0.5672 0.4406 0.067 Uiso 1 1 calc R . . . .
N1 N 1.0735(3) -0.26038(14) 0.65104(14) 0.0540(9) Uani 1 1 d . . . . .
C57 C 1.1272(3) -0.21965(18) 0.63373(16) 0.0538(11) Uani 1 1 d . . . . .
H57 H 1.1342 -0.1898 0.6552 0.065 Uiso 1 1 calc R . . . .
C58 C 1.0829(3) -0.29296(18) 0.60954(17) 0.0622(12) Uani 1 1 d . . . . .
H58 H 1.0544 -0.3254 0.6082 0.075 Uiso 1 1 calc R . . . .
C10 C 1.3599(3) -0.60558(17) 0.51468(18) 0.0575(11) Uani 1 1 d . . . . .
H10 H 1.2923 -0.5981 0.5183 0.069 Uiso 1 1 calc R . . . .
O16 O 0.6754(2) -0.10533(15) 0.60446(11) 0.0763(10) Uani 1 1 d . . . . .
C43 C 0.7613(3) -0.12546(17) 0.60564(17) 0.0491(10) Uani 1 1 d . . . . .
C48 C 0.8699(3) -0.07500(17) 0.47111(16) 0.0533(11) Uani 1 1 d . . . . .
H48 H 0.8534 -0.0505 0.4433 0.064 Uiso 1 1 calc R . . . .
O15 O 0.7947(2) -0.14945(13) 0.64880(14) 0.0686(9) Uani 1 1 d . . . . .
C39 C 1.0210(3) 0.01478(15) 0.37148(17) 0.0531(11) Uani 1 1 d . . . . .
H39 H 1.0720 0.0237 0.3985 0.064 Uiso 1 1 calc R . . . .
C23 C 1.3537(3) -0.46430(15) 0.29745(14) 0.0430(9) Uani 1 1 d . . . . .
C2 C 1.6443(2) -0.72321(14) 0.29370(16) 0.0394(8) Uani 1 1 d . . . . .
C28 C 1.3508(3) -0.51615(17) 0.28677(19) 0.0644(13) Uani 1 1 d . . . . .
H28 H 1.3029 -0.5292 0.2601 0.077 Uiso 1 1 calc R . . . .
C24 C 1.4291(4) -0.44680(17) 0.3350(2) 0.0747(15) Uani 1 1 d . . . . .
H24 H 1.4349 -0.4119 0.3417 0.090 Uiso 1 1 calc R . . . .
C3 C 1.6722(5) -0.67742(17) 0.2758(2) 0.099(2) Uani 1 1 d . . . . .
H3 H 1.7058 -0.6749 0.2420 0.119 Uiso 1 1 calc R . . . .
C7 C 1.5954(5) -0.72613(18) 0.3426(2) 0.091(2) Uani 1 1 d . . . . .
H7 H 1.5752 -0.7577 0.3563 0.109 Uiso 1 1 calc R . . . .
C25 C 1.4953(4) -0.47903(17) 0.3625(2) 0.0739(15) Uani 1 1 d . . . . .
H25 H 1.5448 -0.4656 0.3879 0.089 Uiso 1 1 calc R . . . .
C6 C 1.5751(5) -0.68121(19) 0.3726(2) 0.095(2) Uani 1 1 d . . . . .
H6 H 1.5403 -0.6838 0.4060 0.114 Uiso 1 1 calc R . . . .
C4 C 1.6524(5) -0.63300(18) 0.3062(2) 0.106(2) Uani 1 1 d . . . . .
H4 H 1.6732 -0.6017 0.2921 0.127 Uiso 1 1 calc R . . . .
O2 O 1.6433(2) -0.81354(11) 0.28033(12) 0.0562(7) Uani 1 1 d . . . . .
C1 C 1.6678(3) -0.77091(15) 0.26209(16) 0.0403(9) Uani 1 1 d . . . . .
C16 C 1.8642(3) -0.48016(14) 0.44781(17) 0.0460(9) Uani 1 1 d . . . . .
C17 C 1.8061(3) -0.49881(16) 0.48993(17) 0.0518(10) Uani 1 1 d . . . . .
H17 H 1.8230 -0.4913 0.5283 0.062 Uiso 1 1 calc R . . . .
C20 C 1.7501(4) -0.5186(2) 0.37882(19) 0.092(2) Uani 1 1 d . . . . .
H20 H 1.7309 -0.5241 0.3403 0.111 Uiso 1 1 calc R . . . .
C21 C 1.8344(4) -0.4900(2) 0.39192(19) 0.0862(18) Uani 1 1 d . . . . .
H21 H 1.8715 -0.4771 0.3625 0.103 Uiso 1 1 calc R . . . .
O1 O 1.7149(2) -0.76697(10) 0.21695(13) 0.0550(7) Uani 1 1 d . . . . .
O6 O 2.0102(2) -0.43722(12) 0.42053(11) 0.0610(8) Uani 1 1 d . . . . .
H6A H 2.0604 -0.4218 0.4328 0.092 Uiso 1 1 calc GR . . . .
O8 O 1.2872(3) -0.38208(12) 0.27897(14) 0.0746(9) Uani 1 1 d . . . . .
O7 O 1.2137(2) -0.44520(11) 0.23353(13) 0.0670(8) Uani 1 1 d . . . . .
O5 O 1.9709(2) -0.43222(14) 0.51208(13) 0.0740(9) Uani 1 1 d . . . . .
C15 C 1.9518(3) -0.44796(16) 0.46424(18) 0.0495(10) Uani 1 1 d . . . . .
O4 O 1.4064(3) -0.67649(17) 0.64477(15) 0.1012(14) Uani 1 1 d . . . . .
C22 C 1.2805(3) -0.42855(16) 0.26853(17) 0.0496(10) Uani 1 1 d . . . . .
C14 C 1.5087(3) -0.64577(16) 0.54995(17) 0.0526(10) Uani 1 1 d . . . . .
H14 H 1.5432 -0.6659 0.5774 0.063 Uiso 1 1 calc R . . . .
C8 C 1.3591(4) -0.65204(19) 0.60757(19) 0.0639(13) Uani 1 1 d . . . . .
O3 O 1.2684(3) -0.63830(14) 0.61165(14) 0.0848(11) Uani 1 1 d . . . . .
C51B C 1.3801(2) -0.0703(2) 0.4809(2) 0.0587(18) Uani 0.544(3) 1 d D . P A 1
C52B C 1.3487(3) -0.0522(3) 0.4268(2) 0.076(2) Uani 0.544(3) 1 d G . P A 1
H52B H 1.3954 -0.0389 0.4026 0.091 Uiso 0.544(3) 1 calc R . P A 1
C53B C 1.2474(3) -0.0540(2) 0.40877(14) 0.073(2) Uani 0.544(3) 1 d G . P A 1
H53B H 1.2264 -0.0418 0.3726 0.088 Uiso 0.544(3) 1 calc R . P A 1
C54 C 1.1777(2) -0.07390(14) 0.44486(13) 0.0466(9) Uani 1 1 d DG . . . .
C55B C 1.2091(3) -0.0920(2) 0.49897(15) 0.065(2) Uani 0.544(3) 1 d G . P A 1
H55B H 1.1624 -0.1054 0.5231 0.078 Uiso 0.544(3) 1 calc R . P A 1
C56B C 1.3103(3) -0.0903(2) 0.51700(17) 0.0675(19) Uani 0.544(3) 1 d G . P A 1
H56B H 1.3313 -0.1024 0.5532 0.081 Uiso 0.544(3) 1 calc R . P A 1
C50B C 1.4918(6) -0.0742(4) 0.5007(4) 0.072(3) Uani 0.544(3) 1 d D . P A 1
O17B O 1.5561(5) -0.0609(4) 0.4693(3) 0.119(3) Uani 0.544(3) 1 d D . P A 1
H18B H 1.5715 -0.0906 0.5616 0.10(3) Uiso 0.544(3) 1 d R . P A 1
O18B O 1.5110(5) -0.0942(3) 0.5480(3) 0.0830(17) Uani 0.544(3) 1 d D . P A 1
C52A C 1.3547(6) -0.0867(4) 0.4618(3) 0.076(2) Uani 0.456(3) 1 d D . P A 2
H52A H 1.4148 -0.0989 0.4486 0.091 Uiso 0.456(3) 1 calc R . P A 2
C53A C 1.2670(4) -0.0933(4) 0.4275(4) 0.073(2) Uani 0.456(3) 1 d D . P A 2
H53A H 1.2686 -0.1108 0.3928 0.088 Uiso 0.456(3) 1 calc R . P A 2
C55A C 1.1794(6) -0.0547(4) 0.5011(2) 0.065(2) Uani 0.456(3) 1 d D . P A 2
H55A H 1.1182 -0.0459 0.5158 0.078 Uiso 0.456(3) 1 calc R . P A 2
C56A C 1.2661(5) -0.0477(4) 0.5364(3) 0.0675(19) Uani 0.456(3) 1 d D . P A 2
H56A H 1.2636 -0.0335 0.5729 0.081 Uiso 0.456(3) 1 calc R . P A 2
C51A C 1.3566(6) -0.0628(4) 0.5150(3) 0.0587(18) Uani 0.456(3) 1 d D . P A 2
C50A C 1.4514(7) -0.0615(4) 0.5521(3) 0.058(3) Uani 0.456(3) 1 d D . P A 2
O17A O 1.5291(7) -0.0734(6) 0.5298(5) 0.119(3) Uani 0.456(3) 1 d D . P A 2
H18A H 1.5093 -0.0478 0.6207 0.6(3) Uiso 0.456(3) 1 d R . P A 2
O18A O 1.4486(5) -0.0473(3) 0.6018(3) 0.0830(17) Uani 0.456(3) 1 d D . P A 2
C65 C 1.3723(4) -0.19922(18) 0.35294(19) 0.0690(13) Uani 1 1 d . . . . .
H65 H 1.3993 -0.1669 0.3480 0.083 Uiso 1 1 calc R . . . .
O9 O 0.9953(2) -0.37653(18) 0.17595(19) 0.1200(18) Uani 1 1 d . . . . .
H9A H 0.9815 -0.3742 0.1385 0.180 Uiso 1 1 d R . . . .
H9B H 0.9546 -0.3513 0.1836 0.180 Uiso 1 1 d R . . . .
O21 O 1.5971(2) -0.23520(11) 0.29789(12) 0.0581(8) Uani 1 1 d . . . . .
H21A H 1.6569 -0.2363 0.2820 0.087 Uiso 1 1 d R . . . .
H21B H 1.5962 -0.2643 0.3179 0.087 Uiso 1 1 d R . . . .
O20 O 1.45907(19) -0.31985(12) 0.22483(13) 0.0624(8) Uani 1 1 d . . . . .
H20A H 1.4073 -0.3302 0.2048 0.094 Uiso 1 1 d R . . . .
H20B H 1.4811 -0.3329 0.2576 0.094 Uiso 1 1 d R . . . .
O19 O 1.3206(2) -0.22519(15) 0.17673(15) 0.0848(11) Uani 1 1 d . . . . .
H19A H 1.2598 -0.2427 0.1892 0.127 Uiso 1 1 d R . . . .
H19B H 1.3403 -0.2625 0.1861 0.127 Uiso 1 1 d R . . . .
O22 O 1.4817(4) -0.14666(16) 0.2221(2) 0.1351(18) Uani 1 1 d . . . . .
H22A H 1.5235 -0.1603 0.2477 0.203 Uiso 1 1 d R . . . .
H22B H 1.4343 -0.1707 0.2034 0.203 Uiso 1 1 d R . . . .
O14 O 0.5663(2) 0.13030(14) 0.17051(15) 0.0822(11) Uani 1 1 d . . . . .
H14A H 0.5616 0.1237 0.1330 0.123 Uiso 1 1 d GR . . . .
H14B H 0.5290 0.1582 0.1735 0.123 Uiso 1 1 d GR . . . .


_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
Cd2 O13 2.422(3) . ?
Cd2 O12 2.277(3) . ?
Cd2 O2 2.453(3) 1_465 ?
Cd2 O1 2.281(3) 1_465 ?
Cd2 O3 2.185(3) 4 ?
Cd2 O14 2.281(3) . ?
Cd1 O10 2.374(3) . ?
Cd1 O11 2.394(2) . ?
Cd1 O16 2.448(3) 4_655 ?
Cd1 O15 2.318(3) 4_655 ?
Cd1 O8 2.420(3) . ?
Cd1 O7 2.281(3) . ?
Cd1 O9 2.245(3) . ?
Si1 C5 1.878(4) . ?
Si1 C19 1.872(4) . ?
Si1 C12 1.872(3) . ?
Si1 C26 1.864(4) . ?
Si2 C33 1.874(4) . ?
Si2 C47 1.875(3) . ?
Si2 C40 1.867(4) . ?
Si2 C54 1.889(3) . ?
C33 C34 1.380(5) . ?
C33 C32 1.387(5) . ?
O10 C29 1.255(4) . ?
O11 C29 1.251(4) . ?
C29 C30 1.486(5) . ?
C30 C31 1.385(5) . ?
C30 C35 1.369(5) . ?
C34 C35 1.386(5) . ?
C32 C31 1.382(5) . ?
Cd3 N6 2.368(3) . ?
Cd3 N1 2.363(3) 4_655 ?
Cd3 O21 2.274(3) . ?
Cd3 O20 2.266(3) . ?
Cd3 O19 2.274(3) . ?
Cd3 O22 2.286(4) . ?
C47 C46 1.382(5) . ?
C47 C48 1.385(5) . ?
C5 C6 1.355(6) . ?
C5 C4 1.350(6) . ?
C19 C18 1.367(5) . ?
C19 C20 1.379(6) . ?
C12 C13 1.391(5) . ?
C12 C11 1.384(5) . ?
C26 C27 1.387(5) . ?
C26 C25 1.378(6) . ?
N5 C64 1.336(4) . ?
N5 N7 1.351(5) . ?
N5 C62 1.435(4) . ?
C64 N6 1.314(5) . ?
N7 C65 1.311(5) . ?
N6 C65 1.343(5) . ?
C27 C28 1.374(6) . ?
C18 C17 1.391(5) . ?
C63 C62 1.379(5) . ?
C63 C59 1.391(5) . ?
C61 C62 1.382(5) . ?
C61 N4 1.334(4) . ?
N3 N2 1.358(4) . ?
N3 C57 1.304(5) . ?
N2 C59 1.416(4) . ?
N2 C58 1.339(5) . ?
C59 C60 1.382(5) . ?
N4 C60 1.327(5) . ?
O13 C36 1.265(4) . ?
O12 C36 1.258(4) . ?
C36 C37 1.483(5) . ?
C37 C42 1.375(5) . ?
C37 C38 1.392(5) . ?
C40 C41 1.398(5) . ?
C40 C39 1.372(5) . ?
C41 C42 1.366(5) . ?
C38 C39 1.378(5) . ?
C44 C49 1.359(5) . ?
C44 C45 1.368(5) . ?
C44 C43 1.503(5) . ?
C49 C48 1.380(5) . ?
C45 C46 1.388(5) . ?
C13 C14 1.382(5) . ?
C9 C10 1.362(6) . ?
C9 C14 1.366(6) . ?
C9 C8 1.489(5) . ?
C11 C10 1.380(5) . ?
N1 Cd3 2.363(3) 4_556 ?
N1 C57 1.357(5) . ?
N1 C58 1.301(5) . ?
O16 Cd1 2.448(3) 4_556 ?
O16 C43 1.258(5) . ?
C43 Cd1 2.737(4) 4_556 ?
C43 O15 1.247(5) . ?
O15 Cd1 2.318(3) 4_556 ?
C23 C28 1.380(6) . ?
C23 C24 1.372(5) . ?
C23 C22 1.486(5) . ?
C2 C3 1.329(6) . ?
C2 C7 1.346(6) . ?
C2 C1 1.492(5) . ?
C24 C25 1.356(6) . ?
C3 C4 1.394(6) . ?
C7 C6 1.403(6) . ?
O2 Cd2 2.453(3) 1_645 ?
O2 C1 1.244(4) . ?
C1 Cd2 2.721(4) 1_645 ?
C1 O1 1.259(4) . ?
C16 C17 1.374(5) . ?
C16 C21 1.365(6) . ?
C16 C15 1.472(5) . ?
C20 C21 1.370(6) . ?
O1 Cd2 2.281(3) 1_645 ?
O6 C15 1.346(5) . ?
O8 C22 1.243(5) . ?
O7 C22 1.250(5) . ?
O5 C15 1.202(5) . ?
O4 C8 1.223(6) . ?
C8 O3 1.270(6) . ?
O3 Cd2 2.185(3) 4_656 ?
C51B C52B 1.3900 . ?
C51B C56B 1.3900 . ?
C51B C50B 1.535(8) . ?
C52B C53B 1.3900 . ?
C53B C54 1.3900 . ?
C54 C55B 1.3900 . ?
C54 C53A 1.376(5) . ?
C54 C55A 1.403(5) . ?
C55B C56B 1.3900 . ?
C50B O17B 1.207(7) . ?
C50B O18B 1.237(8) . ?
C52A C53A 1.389(5) . ?
C52A C51A 1.389(5) . ?
C55A C56A 1.392(5) . ?
C56A C51A 1.387(5) . ?
C51A C50A 1.490(11) . ?
C50A O17A 1.225(9) . ?
C50A O18A 1.218(8) . ?

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
O13 Cd2 O2 87.60(10) . 1_465 ?
O12 Cd2 O13 55.59(9) . . ?
O12 Cd2 O2 101.08(10) . 1_465 ?
O12 Cd2 O1 148.77(10) . 1_465 ?
O12 Cd2 O14 95.02(12) . . ?
O1 Cd2 O13 100.09(10) 1_465 . ?
O1 Cd2 O2 54.60(9) 1_465 1_465 ?
O3 Cd2 O13 112.93(13) 4 . ?
O3 Cd2 O12 101.23(12) 4 . ?
O3 Cd2 O2 155.77(12) 4 1_465 ?
O3 Cd2 O1 106.92(12) 4 1_465 ?
O3 Cd2 O14 87.77(14) 4 . ?
O14 Cd2 O13 145.78(12) . . ?
O14 Cd2 O2 81.00(10) . 1_465 ?
O14 Cd2 O1 99.25(11) . 1_465 ?
O10 Cd1 O11 54.36(9) . . ?
O10 Cd1 O16 115.02(11) . 4_655 ?
O10 Cd1 O8 94.89(10) . . ?
O11 Cd1 O16 156.61(10) . 4_655 ?
O11 Cd1 O8 80.80(11) . . ?
O15 Cd1 O10 84.75(10) 4_655 . ?
O15 Cd1 O11 134.13(10) 4_655 . ?
O15 Cd1 O16 54.29(10) 4_655 4_655 ?
O15 Cd1 O8 83.37(13) 4_655 . ?
O8 Cd1 O16 122.36(11) . 4_655 ?
O7 Cd1 O10 149.37(10) . . ?
O7 Cd1 O11 110.05(11) . . ?
O7 Cd1 O16 88.43(12) . 4_655 ?
O7 Cd1 O15 94.71(12) . 4_655 ?
O7 Cd1 O8 54.79(10) . . ?
O9 Cd1 O10 97.58(13) . . ?
O9 Cd1 O11 80.69(11) . . ?
O9 Cd1 O16 80.46(11) . 4_655 ?
O9 Cd1 O15 129.65(15) . 4_655 ?
O9 Cd1 O8 145.51(17) . . ?
O9 Cd1 O7 105.95(15) . . ?
C19 Si1 C5 111.28(17) . . ?
C19 Si1 C12 110.77(16) . . ?
C12 Si1 C5 106.80(16) . . ?
C26 Si1 C5 111.04(16) . . ?
C26 Si1 C19 107.71(16) . . ?
C26 Si1 C12 109.24(16) . . ?
C33 Si2 C47 109.72(16) . . ?
C33 Si2 C54 107.54(15) . . ?
C47 Si2 C54 110.05(15) . . ?
C40 Si2 C33 107.90(15) . . ?
C40 Si2 C47 108.35(15) . . ?
C40 Si2 C54 113.23(16) . . ?
C34 C33 Si2 122.8(3) . . ?
C34 C33 C32 116.6(3) . . ?
C32 C33 Si2 120.6(3) . . ?
C29 O10 Cd1 92.9(2) . . ?
C29 O11 Cd1 92.1(2) . . ?
O10 C29 C30 120.0(3) . . ?
O11 C29 O10 120.7(3) . . ?
O11 C29 C30 119.2(3) . . ?
C31 C30 C29 121.0(3) . . ?
C35 C30 C29 120.5(3) . . ?
C35 C30 C31 118.4(3) . . ?
C33 C34 C35 121.8(3) . . ?
C31 C32 C33 122.1(4) . . ?
C32 C31 C30 120.2(3) . . ?
C30 C35 C34 120.9(4) . . ?
N1 Cd3 N6 172.31(12) 4_655 . ?
O21 Cd3 N6 79.57(10) . . ?
O21 Cd3 N1 95.09(11) . 4_655 ?
O21 Cd3 O22 90.82(16) . . ?
O20 Cd3 N6 88.64(11) . . ?
O20 Cd3 N1 86.10(11) . 4_655 ?
O20 Cd3 O21 92.94(10) . . ?
O20 Cd3 O19 91.43(12) . . ?
O20 Cd3 O22 173.07(15) . . ?
O19 Cd3 N6 88.64(11) . . ?
O19 Cd3 N1 97.08(12) . 4_655 ?
O19 Cd3 O21 167.32(11) . . ?
O19 Cd3 O22 86.12(18) . . ?
O22 Cd3 N6 97.77(15) . . ?
O22 Cd3 N1 87.78(16) . 4_655 ?
C46 C47 Si2 122.1(3) . . ?
C46 C47 C48 116.2(3) . . ?
C48 C47 Si2 121.7(3) . . ?
C6 C5 Si1 121.3(3) . . ?
C4 C5 Si1 123.2(3) . . ?
C4 C5 C6 115.5(4) . . ?
C18 C19 Si1 124.3(3) . . ?
C18 C19 C20 115.8(4) . . ?
C20 C19 Si1 119.6(3) . . ?
C13 C12 Si1 120.3(3) . . ?
C11 C12 Si1 122.0(3) . . ?
C11 C12 C13 117.6(3) . . ?
C27 C26 Si1 121.9(3) . . ?
C25 C26 Si1 121.5(3) . . ?
C25 C26 C27 116.3(4) . . ?
C64 N5 N7 110.0(3) . . ?
C64 N5 C62 130.3(3) . . ?
N7 N5 C62 119.7(3) . . ?
N6 C64 N5 109.4(4) . . ?
C65 N7 N5 102.3(3) . . ?
C64 N6 Cd3 129.5(3) . . ?
C64 N6 C65 103.6(3) . . ?
C65 N6 Cd3 126.4(3) . . ?
C28 C27 C26 121.5(4) . . ?
C19 C18 C17 121.9(4) . . ?
C62 C63 C59 116.8(3) . . ?
N4 C61 C62 121.3(3) . . ?
C63 C62 N5 119.0(3) . . ?
C63 C62 C61 120.8(3) . . ?
C61 C62 N5 120.1(3) . . ?
C57 N3 N2 102.7(3) . . ?
N3 N2 C59 121.0(3) . . ?
C58 N2 N3 108.8(3) . . ?
C58 N2 C59 130.1(3) . . ?
C63 C59 N2 120.2(3) . . ?
C60 C59 C63 119.6(3) . . ?
C60 C59 N2 120.1(3) . . ?
C60 N4 C61 119.0(3) . . ?
N4 C60 C59 122.4(3) . . ?
C36 O13 Cd2 88.3(2) . . ?
C36 O12 Cd2 95.1(2) . . ?
O13 C36 C37 120.6(3) . . ?
O12 C36 O13 120.9(3) . . ?
O12 C36 C37 118.6(3) . . ?
C42 C37 C36 120.4(3) . . ?
C42 C37 C38 118.0(3) . . ?
C38 C37 C36 121.6(3) . . ?
C41 C40 Si2 118.0(3) . . ?
C39 C40 Si2 124.5(3) . . ?
C39 C40 C41 117.2(3) . . ?
C42 C41 C40 121.2(4) . . ?
C41 C42 C37 121.4(3) . . ?
C39 C38 C37 120.3(4) . . ?
C49 C44 C45 119.1(3) . . ?
C49 C44 C43 121.3(4) . . ?
C45 C44 C43 119.5(4) . . ?
C44 C49 C48 120.6(4) . . ?
C44 C45 C46 120.2(4) . . ?
C47 C46 C45 121.9(3) . . ?
C14 C13 C12 121.2(3) . . ?
C10 C9 C14 119.0(3) . . ?
C10 C9 C8 121.2(4) . . ?
C14 C9 C8 119.7(4) . . ?
C10 C11 C12 120.3(4) . . ?
C57 N1 Cd3 128.8(3) . 4_556 ?
C58 N1 Cd3 127.9(3) . 4_556 ?
C58 N1 C57 102.7(3) . . ?
N3 C57 N1 114.8(4) . . ?
N1 C58 N2 110.9(4) . . ?
C9 C10 C11 121.6(4) . . ?
C43 O16 Cd1 89.2(2) . 4_556 ?
C44 C43 Cd1 173.7(3) . 4_556 ?
O16 C43 Cd1 63.4(2) . 4_556 ?
O16 C43 C44 120.1(4) . . ?
O15 C43 Cd1 57.4(2) . 4_556 ?
O15 C43 C44 119.0(4) . . ?
O15 C43 O16 120.8(4) . . ?
C49 C48 C47 122.0(4) . . ?
C43 O15 Cd1 95.6(2) . 4_556 ?
C40 C39 C38 121.9(3) . . ?
C28 C23 C22 121.8(3) . . ?
C24 C23 C28 117.1(4) . . ?
C24 C23 C22 121.1(4) . . ?
C3 C2 C7 118.3(4) . . ?
C3 C2 C1 121.9(4) . . ?
C7 C2 C1 119.7(4) . . ?
C27 C28 C23 121.1(4) . . ?
C25 C24 C23 121.8(4) . . ?
C2 C3 C4 121.9(4) . . ?
C2 C7 C6 119.4(4) . . ?
C24 C25 C26 122.1(4) . . ?
C5 C6 C7 123.2(4) . . ?
C5 C4 C3 121.7(4) . . ?
C1 O2 Cd2 88.5(2) . 1_645 ?
C2 C1 Cd2 173.8(3) . 1_645 ?
O2 C1 Cd2 64.3(2) . 1_645 ?
O2 C1 C2 121.0(3) . . ?
O2 C1 O1 120.8(3) . . ?
O1 C1 Cd2 56.49(18) . 1_645 ?
O1 C1 C2 118.2(3) . . ?
C17 C16 C15 119.2(4) . . ?
C21 C16 C17 118.0(4) . . ?
C21 C16 C15 122.7(4) . . ?
C16 C17 C18 120.7(4) . . ?
C21 C20 C19 123.1(4) . . ?
C16 C21 C20 120.4(4) . . ?
C1 O1 Cd2 96.1(2) . 1_645 ?
C22 O8 Cd1 88.9(2) . . ?
C22 O7 Cd1 95.2(2) . . ?
O6 C15 C16 114.0(4) . . ?
O5 C15 C16 124.1(4) . . ?
O5 C15 O6 122.0(4) . . ?
O8 C22 C23 119.3(4) . . ?
O8 C22 O7 120.7(4) . . ?
O7 C22 C23 120.0(4) . . ?
C9 C14 C13 120.3(4) . . ?
O4 C8 C9 119.9(5) . . ?
O4 C8 O3 123.3(4) . . ?
O3 C8 C9 116.7(5) . . ?
C8 O3 Cd2 108.8(3) . 4_656 ?
C52B C51B C56B 120.0 . . ?
C52B C51B C50B 122.1(4) . . ?
C56B C51B C50B 117.6(4) . . ?
C53B C52B C51B 120.0 . . ?
C52B C53B C54 120.0 . . ?
C53B C54 Si2 116.4(2) . . ?
C53B C54 C55B 120.0 . . ?
C55B C54 Si2 122.1(2) . . ?
C53A C54 Si2 125.5(4) . . ?
C53A C54 C55A 116.1(5) . . ?
C55A C54 Si2 115.6(4) . . ?
C56B C55B C54 120.0 . . ?
C55B C56B C51B 120.0 . . ?
O17B C50B C51B 120.5(7) . . ?
O17B C50B O18B 123.0(8) . . ?
O18B C50B C51B 116.3(7) . . ?
C53A C52A C51A 122.9(9) . . ?
C54 C53A C52A 119.8(7) . . ?
C56A C55A C54 124.6(7) . . ?
C51A C56A C55A 117.4(8) . . ?
C52A C51A C50A 120.1(7) . . ?
C56A C51A C52A 118.5(8) . . ?
C56A C51A C50A 120.6(7) . . ?
O17A C50A C51A 117.1(9) . . ?
O18A C50A C51A 119.2(8) . . ?
O18A C50A O17A 123.7(10) . . ?
N7 C65 N6 114.7(4) . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.909 0.250 0.312 948.9 289.4 ?
2 -0.510 0.750 0.269 948.9 289.0 ?

_olex2_submission_special_instructions 'No special instructions were received'
