# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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. 
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data_1
_database_code_depnum_ccdc_archive 'CCDC 1481596'
_audit_update_record             
;
2016-09-04 deposited with the CCDC.
2017-02-15 downloaded from the CCDC.
;
_audit_creation_date             2016-09-04
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2016.07.26 svn.r3321 for OlexSys, GUI svn.r5221)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C37 H22 N7 O11 Si Zn3, 2(C3 H7 N O), 2(O)'
_chemical_formula_sum            'C43 H44 N9 O15 Si Zn3'
_chemical_formula_weight         1151.07
_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'
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'
Zn Zn 0.2839 1.4301 '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                   13.6983(9)
_cell_length_b                   15.3878(9)
_cell_length_c                   22.9945(15)
_cell_angle_alpha                90
_cell_angle_beta                 96.396(2)
_cell_angle_gamma                90
_cell_volume                     4816.8(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2643
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      22.528
_cell_measurement_theta_min      2.254
_shelx_estimated_absorpt_T_max   0.954
_shelx_estimated_absorpt_T_min   0.925
_exptl_absorpt_coefficient_mu    1.584
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6609
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.0619 before and 0.0546 after correction.
The Ratio of minimum to maximum transmission is 0.8869.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            transparent
_exptl_crystal_density_diffrn    1.587
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2356
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0722
_diffrn_reflns_av_unetI/netI     0.0752
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            27776
_diffrn_reflns_point_group_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.080
_diffrn_reflns_theta_min         1.595
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5270
_reflns_number_total             8545
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_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    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         0.555
_refine_diff_density_min         -0.450
_refine_diff_density_rms         0.091
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     644
_refine_ls_number_reflns         8545
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0922
_refine_ls_R_factor_gt           0.0476
_refine_ls_restrained_S_all      1.014
_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)+(0.0563P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1087
_refine_ls_wR_factor_ref         0.1311
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C7(H7), C10(H10), C11(H11), C13(H13), C14(H14),
 C17(H17), C18(H18), C20(H20), C21(H21), C24(H24), C25(H25), C27(H27), C28(H28),
  C29(H29), C30(H30), C32(H32), C33(H33), C35(H35), C36(H36), C38(H38), C43(H43)
2.b Idealised Me refined as rotating group:
 C39(H39A,H39B,H39C), C40(H40A,H40B,H40C), C41(H41A,H41B,H41C), C42(H42A,H42B,
 H42C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
Zn1 Zn 0.77811(4) 0.39651(3) 1.18885(2) 0.02561(16) Uani 1 1 d . . . . .
Zn2 Zn 0.91468(4) 0.49779(3) 1.10001(2) 0.02607(16) Uani 1 1 d . . . . .
Zn3 Zn 0.76612(4) 0.60891(3) 1.18053(2) 0.02690(16) Uani 1 1 d . . . . .
Si1 Si 0.82419(9) -0.00522(8) 0.92039(5) 0.0220(3) Uani 1 1 d . . . . .
O1 O 0.8847(3) 0.3789(2) 1.06852(16) 0.0450(10) Uani 1 1 d . . . . .
O2 O 0.7753(3) 0.3167(2) 1.12080(15) 0.0431(10) Uani 1 1 d . . . . .
O3 O 0.8643(3) -0.4250(2) 1.02374(15) 0.0399(9) Uani 1 1 d . . . . .
O4 O 0.9039(3) -0.3549(2) 1.10540(15) 0.0476(10) Uani 1 1 d . . . . .
O5 O 1.1849(3) -0.0689(2) 0.74226(14) 0.0355(9) Uani 1 1 d . . . . .
O6 O 1.1585(2) 0.0730(2) 0.72661(15) 0.0376(9) Uani 1 1 d . . . . .
O7 O 0.4895(2) 0.0097(2) 0.68023(14) 0.0366(9) Uani 1 1 d . . . . .
O8 O 0.3883(3) 0.0527(2) 0.74430(14) 0.0353(9) Uani 1 1 d . . . . .
O9 O 0.7788(2) 0.50379(18) 1.13504(13) 0.0252(7) Uani 1 1 d . . . . .
O10 O 0.7685(5) 0.4712(6) 0.8725(3) 0.157(3) Uani 1 1 d . . . . .
O11 O 0.4969(6) 0.2524(5) 0.7214(6) 0.227(6) Uani 1 1 d . . . . .
O1W O 1.0528(3) 0.4926(2) 1.07110(16) 0.0495(10) Uani 1 1 d . . . . .
O2W O 0.8059(3) 0.2822(2) 1.23791(14) 0.0406(9) Uani 1 1 d . . . . .
O3W O 0.6807(3) 0.9893(2) 0.1363(2) 0.0712(14) Uani 1 1 d . . . . .
O4W O 0.6534(6) 0.4980(4) 0.0279(3) 0.155(3) Uani 1 1 d . . . . .
N1 N 0.6255(3) 0.8123(3) 1.09186(17) 0.0417(12) Uani 1 1 d . . . . .
N2 N 0.6521(3) 0.6750(3) 1.07194(16) 0.0306(10) Uani 1 1 d . . . . .
N3 N 0.6850(3) 0.6919(3) 1.12786(16) 0.0292(10) Uani 1 1 d . . . . .
N4 N 0.6694(3) 0.7740(3) 1.13989(17) 0.0406(12) Uani 1 1 d . . . . .
N5 N 0.3738(3) 0.8400(2) 0.73506(15) 0.0261(9) Uani 1 1 d . . . . .
N6 N 0.5089(3) 0.7678(3) 0.77239(18) 0.0436(12) Uani 1 1 d . . . . .
N7 N 0.4592(3) 0.8000(3) 0.81584(17) 0.0322(10) Uani 1 1 d . . . . .
N8 N 0.6423(6) 0.3940(6) 0.8929(4) 0.124(3) Uani 1 1 d . . . . .
N9 N 0.6530(6) 0.2140(5) 0.7213(3) 0.090(2) Uani 1 1 d . . . . .
C1 C 0.8292(4) 0.3182(3) 1.0801(2) 0.0301(12) Uani 1 1 d . . . . .
C2 C 0.8258(3) 0.2396(3) 1.0409(2) 0.0262(11) Uani 1 1 d . . . . .
C3 C 0.7632(4) 0.1707(3) 1.0488(2) 0.0307(12) Uani 1 1 d . . . . .
H3 H 0.7210 0.1735 1.0778 0.037 Uiso 1 1 calc R . . . .
C4 C 0.7639(4) 0.0988(3) 1.0140(2) 0.0326(12) Uani 1 1 d . . . . .
H4 H 0.7219 0.0530 1.0201 0.039 Uiso 1 1 calc R . . . .
C5 C 0.8251(3) 0.0913(3) 0.96946(19) 0.0251(11) Uani 1 1 d . . . . .
C6 C 0.8861(4) 0.1619(3) 0.9626(2) 0.0321(12) Uani 1 1 d . . . . .
H6 H 0.9281 0.1601 0.9335 0.039 Uiso 1 1 calc R . . . .
C7 C 0.8863(4) 0.2339(3) 0.9973(2) 0.0339(13) Uani 1 1 d . . . . .
H7 H 0.9280 0.2799 0.9912 0.041 Uiso 1 1 calc R . . . .
C8 C 0.8758(4) -0.3543(3) 1.0520(2) 0.0331(12) Uani 1 1 d . . . . .
C9 C 0.8567(3) -0.2699(3) 1.0214(2) 0.0273(11) Uani 1 1 d . . . . .
C10 C 0.8666(4) -0.1920(3) 1.0518(2) 0.0329(12) Uani 1 1 d . . . . .
H10 H 0.8817 -0.1927 1.0922 0.040 Uiso 1 1 calc R . . . .
C11 C 0.8543(4) -0.1140(3) 1.0232(2) 0.0299(12) Uani 1 1 d . . . . .
H11 H 0.8616 -0.0628 1.0447 0.036 Uiso 1 1 calc R . . . .
C12 C 0.8313(3) -0.1094(3) 0.96295(19) 0.0246(11) Uani 1 1 d . . . . .
C13 C 0.8185(4) -0.1883(3) 0.9330(2) 0.0389(14) Uani 1 1 d . . . . .
H13 H 0.8008 -0.1879 0.8928 0.047 Uiso 1 1 calc R . . . .
C14 C 0.8312(4) -0.2661(3) 0.9615(2) 0.0391(14) Uani 1 1 d . . . . .
H14 H 0.8227 -0.3175 0.9403 0.047 Uiso 1 1 calc R . . . .
C15 C 1.1432(3) 0.0023(3) 0.7519(2) 0.0271(11) Uani 1 1 d . . . . .
C16 C 1.0703(4) 0.0016(3) 0.7946(2) 0.0283(11) Uani 1 1 d . . . . .
C17 C 1.0714(4) -0.0626(3) 0.8371(2) 0.0345(13) Uani 1 1 d . . . . .
H17 H 1.1194 -0.1056 0.8391 0.041 Uiso 1 1 calc R . . . .
C18 C 1.0030(4) -0.0634(3) 0.8759(2) 0.0317(12) Uani 1 1 d . . . . .
H18 H 1.0063 -0.1065 0.9044 0.038 Uiso 1 1 calc R . . . .
C19 C 0.9271(3) -0.0008(3) 0.87412(19) 0.0242(10) Uani 1 1 d . . . . .
C20 C 0.9286(4) 0.0627(3) 0.8305(2) 0.0347(13) Uani 1 1 d . . . . .
H20 H 0.8800 0.1052 0.8273 0.042 Uiso 1 1 calc R . . . .
C21 C 0.9985(4) 0.0650(3) 0.7925(2) 0.0366(13) Uani 1 1 d . . . . .
H21 H 0.9977 0.1095 0.7651 0.044 Uiso 1 1 calc R . . . .
C22 C 0.4697(4) 0.0268(3) 0.7304(2) 0.0285(12) Uani 1 1 d . . . . .
C23 C 0.5522(4) 0.0151(3) 0.7792(2) 0.0267(11) Uani 1 1 d . . . . .
C24 C 0.5512(4) 0.0585(3) 0.8319(2) 0.0354(13) Uani 1 1 d . . . . .
H24 H 0.4975 0.0928 0.8385 0.042 Uiso 1 1 calc R . . . .
C25 C 0.6301(4) 0.0508(3) 0.8746(2) 0.0327(12) Uani 1 1 d . . . . .
H25 H 0.6287 0.0807 0.9096 0.039 Uiso 1 1 calc R . . . .
C26 C 0.7116(3) -0.0004(3) 0.86686(19) 0.0237(10) Uani 1 1 d . . . . .
C27 C 0.7093(4) -0.0442(3) 0.8132(2) 0.0357(13) Uani 1 1 d . . . . .
H27 H 0.7617 -0.0798 0.8065 0.043 Uiso 1 1 calc R . . . .
C28 C 0.6317(4) -0.0359(3) 0.7700(2) 0.0327(12) Uani 1 1 d . . . . .
H28 H 0.6329 -0.0649 0.7346 0.039 Uiso 1 1 calc R . . . .
C29 C 0.4548(4) 0.7937(3) 0.7254(2) 0.0396(14) Uani 1 1 d . . . . .
H29 H 0.4705 0.7813 0.6880 0.048 Uiso 1 1 calc R . . . .
C30 C 0.3799(4) 0.8418(3) 0.7929(2) 0.0338(13) Uani 1 1 d . . . . .
H30 H 0.3347 0.8688 0.8143 0.041 Uiso 1 1 calc R . . . .
C31 C 0.4963(4) 0.7879(3) 0.8761(2) 0.0337(13) Uani 1 1 d . . . . .
C32 C 0.4961(4) 0.8540(3) 0.9143(2) 0.0425(15) Uani 1 1 d . . . . .
H32 H 0.4702 0.9077 0.9019 0.051 Uiso 1 1 calc R . . . .
C33 C 0.5344(4) 0.8422(3) 0.9719(2) 0.0411(14) Uani 1 1 d . . . . .
H33 H 0.5338 0.8878 0.9984 0.049 Uiso 1 1 calc R . . . .
C34 C 0.5734(4) 0.7636(3) 0.9904(2) 0.0317(12) Uani 1 1 d . . . . .
C35 C 0.5736(5) 0.6974(4) 0.9503(2) 0.060(2) Uani 1 1 d . . . . .
H35 H 0.6002 0.6438 0.9622 0.072 Uiso 1 1 calc R . . . .
C36 C 0.5351(5) 0.7090(4) 0.8930(2) 0.065(2) Uani 1 1 d . . . . .
H36 H 0.5354 0.6637 0.8662 0.079 Uiso 1 1 calc R . . . .
C37 C 0.6166(3) 0.7508(3) 1.05105(19) 0.0266(11) Uani 1 1 d . . . . .
C38 C 0.7375(10) 0.4137(9) 0.9000(5) 0.167(6) Uani 1 1 d . . . . .
H38 H 0.7800 0.3825 0.9265 0.201 Uiso 1 1 calc R . . . .
C39 C 0.5660(8) 0.4413(7) 0.8605(6) 0.186(6) Uani 1 1 d . . . . .
H39A H 0.5246 0.4670 0.8868 0.279 Uiso 1 1 calc GR . . . .
H39B H 0.5278 0.4027 0.8342 0.279 Uiso 1 1 calc GR . . . .
H39C H 0.5939 0.4862 0.8385 0.279 Uiso 1 1 calc GR . . . .
C40 C 0.6136(8) 0.3177(9) 0.9259(6) 0.215(7) Uani 1 1 d . . . . .
H40A H 0.5642 0.2853 0.9022 0.323 Uiso 1 1 calc GR . . . .
H40B H 0.5879 0.3367 0.9609 0.323 Uiso 1 1 calc GR . . . .
H40C H 0.6700 0.2815 0.9360 0.323 Uiso 1 1 calc GR . . . .
C41 C 0.7235(8) 0.1607(7) 0.6978(4) 0.133(4) Uani 1 1 d . . . . .
H41A H 0.7482 0.1184 0.7264 0.200 Uiso 1 1 calc GR . . . .
H41B H 0.7767 0.1960 0.6875 0.200 Uiso 1 1 calc GR . . . .
H41C H 0.6932 0.1315 0.6635 0.200 Uiso 1 1 calc GR . . . .
C42 C 0.6914(10) 0.2566(7) 0.7751(4) 0.187(6) Uani 1 1 d . . . . .
H42A H 0.6429 0.2956 0.7871 0.281 Uiso 1 1 calc GR . . . .
H42B H 0.7494 0.2887 0.7688 0.281 Uiso 1 1 calc GR . . . .
H42C H 0.7075 0.2137 0.8049 0.281 Uiso 1 1 calc GR . . . .
C43 C 0.5610(7) 0.2162(6) 0.7005(6) 0.125(5) Uani 1 1 d . . . . .
H43 H 0.5437 0.1865 0.6656 0.150 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
Zn1 O2 1.986(3) . ?
Zn1 O6 1.993(3) 4_566 ?
Zn1 O8 2.021(3) 4_666 ?
Zn1 O9 2.064(3) . ?
Zn1 O2W 2.102(3) . ?
Zn2 O1 1.994(3) . ?
Zn2 O3 2.166(3) 1_565 ?
Zn2 O4 2.275(4) 1_565 ?
Zn2 O7 2.011(3) 4_666 ?
Zn2 O9 2.111(3) . ?
Zn2 O1W 2.075(4) . ?
Zn2 C8 2.560(5) 1_565 ?
Zn3 O5 1.996(3) 4_566 ?
Zn3 O9 1.944(3) . ?
Zn3 N3 2.008(4) . ?
Zn3 N5 1.988(4) 4_676 ?
Si1 C5 1.865(5) . ?
Si1 C12 1.876(4) . ?
Si1 C19 1.859(5) . ?
Si1 C26 1.864(5) . ?
O1 C1 1.252(6) . ?
O2 C1 1.255(6) . ?
O3 Zn2 2.166(3) 1_545 ?
O3 C8 1.269(6) . ?
O4 Zn2 2.275(4) 1_545 ?
O4 C8 1.245(6) . ?
O5 Zn3 1.996(3) 4_665 ?
O5 C15 1.267(5) . ?
O6 Zn1 1.993(3) 4_665 ?
O6 C15 1.261(5) . ?
O7 Zn2 2.011(3) 4_565 ?
O7 C22 1.244(6) . ?
O8 Zn1 2.021(3) 4_565 ?
O8 C22 1.259(6) . ?
O10 C38 1.193(10) . ?
O11 C43 1.187(13) . ?
N1 N4 1.334(5) . ?
N1 C37 1.330(6) . ?
N2 N3 1.340(5) . ?
N2 C37 1.332(5) . ?
N3 N4 1.316(5) . ?
N5 Zn3 1.989(4) 4_575 ?
N5 C29 1.358(6) . ?
N5 C30 1.323(6) . ?
N6 N7 1.363(6) . ?
N6 C29 1.301(6) . ?
N7 C30 1.321(6) . ?
N7 C31 1.434(6) . ?
N8 C38 1.331(12) . ?
N8 C39 1.415(11) . ?
N8 C40 1.475(12) . ?
N9 C41 1.419(11) . ?
N9 C42 1.445(10) . ?
N9 C43 1.298(10) . ?
C1 C2 1.506(6) . ?
C2 C3 1.389(6) . ?
C2 C7 1.373(7) . ?
C3 C4 1.367(6) . ?
C4 C5 1.399(6) . ?
C5 C6 1.390(6) . ?
C6 C7 1.365(6) . ?
C8 Zn2 2.560(5) 1_545 ?
C8 C9 1.487(6) . ?
C9 C10 1.386(6) . ?
C9 C14 1.384(6) . ?
C10 C11 1.370(6) . ?
C11 C12 1.387(6) . ?
C12 C13 1.397(6) . ?
C13 C14 1.367(6) . ?
C15 C16 1.476(7) . ?
C16 C17 1.389(6) . ?
C16 C21 1.383(6) . ?
C17 C18 1.364(7) . ?
C18 C19 1.415(6) . ?
C19 C20 1.403(6) . ?
C20 C21 1.367(7) . ?
C22 C23 1.512(6) . ?
C23 C24 1.385(6) . ?
C23 C28 1.378(6) . ?
C24 C25 1.382(6) . ?
C25 C26 1.395(7) . ?
C26 C27 1.403(6) . ?
C27 C28 1.377(6) . ?
C31 C32 1.345(7) . ?
C31 C36 1.364(7) . ?
C32 C33 1.383(6) . ?
C33 C34 1.370(6) . ?
C34 C35 1.373(7) . ?
C34 C37 1.467(6) . ?
C35 C36 1.376(7) . ?

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 Zn1 O6 122.96(15) . 4_566 ?
O2 Zn1 O8 133.12(16) . 4_666 ?
O2 Zn1 O9 91.32(13) . . ?
O2 Zn1 O2W 83.79(14) . . ?
O6 Zn1 O8 103.08(14) 4_566 4_666 ?
O6 Zn1 O9 97.57(13) 4_566 . ?
O6 Zn1 O2W 94.10(14) 4_566 . ?
O8 Zn1 O9 90.92(13) 4_666 . ?
O8 Zn1 O2W 84.69(13) 4_666 . ?
O9 Zn1 O2W 168.20(14) . . ?
O1 Zn2 O3 100.08(14) . 1_565 ?
O1 Zn2 O4 157.22(14) . 1_565 ?
O1 Zn2 O7 110.12(15) . 4_666 ?
O1 Zn2 O9 91.39(13) . . ?
O1 Zn2 O1W 90.37(14) . . ?
O1 Zn2 C8 129.44(17) . 1_565 ?
O3 Zn2 O4 58.76(12) 1_565 1_565 ?
O3 Zn2 C8 29.69(14) 1_565 1_565 ?
O4 Zn2 C8 29.08(14) 1_565 1_565 ?
O7 Zn2 O3 149.05(14) 4_666 1_565 ?
O7 Zn2 O4 92.08(13) 4_666 1_565 ?
O7 Zn2 O9 91.92(13) 4_666 . ?
O7 Zn2 O1W 84.37(15) 4_666 . ?
O7 Zn2 C8 120.42(15) 4_666 1_565 ?
O9 Zn2 O3 94.00(13) . 1_565 ?
O9 Zn2 O4 82.55(13) . 1_565 ?
O9 Zn2 C8 88.60(14) . 1_565 ?
O1W Zn2 O3 88.94(15) . 1_565 ?
O1W Zn2 O4 97.05(15) . 1_565 ?
O1W Zn2 O9 176.26(13) . . ?
O1W Zn2 C8 92.83(16) . 1_565 ?
O5 Zn3 N3 108.07(15) 4_566 . ?
O9 Zn3 O5 102.49(13) . 4_566 ?
O9 Zn3 N3 106.34(14) . . ?
O9 Zn3 N5 124.33(14) . 4_676 ?
N5 Zn3 O5 96.12(15) 4_676 4_566 ?
N5 Zn3 N3 116.75(16) 4_676 . ?
C5 Si1 C12 111.7(2) . . ?
C19 Si1 C5 111.3(2) . . ?
C19 Si1 C12 109.3(2) . . ?
C19 Si1 C26 104.2(2) . . ?
C26 Si1 C5 108.5(2) . . ?
C26 Si1 C12 111.7(2) . . ?
C1 O1 Zn2 135.5(3) . . ?
C1 O2 Zn1 128.0(3) . . ?
C8 O3 Zn2 92.6(3) . 1_545 ?
C8 O4 Zn2 88.2(3) . 1_545 ?
C15 O5 Zn3 133.5(3) . 4_665 ?
C15 O6 Zn1 126.2(3) . 4_665 ?
C22 O7 Zn2 136.2(3) . 4_565 ?
C22 O8 Zn1 125.7(3) . 4_565 ?
Zn1 O9 Zn2 104.87(13) . . ?
Zn3 O9 Zn1 109.66(14) . . ?
Zn3 O9 Zn2 112.13(14) . . ?
C37 N1 N4 105.5(4) . . ?
C37 N2 N3 104.2(4) . . ?
N2 N3 Zn3 124.0(3) . . ?
N4 N3 Zn3 125.2(3) . . ?
N4 N3 N2 110.1(3) . . ?
N3 N4 N1 108.6(4) . . ?
C29 N5 Zn3 131.9(3) . 4_575 ?
C30 N5 Zn3 125.7(3) . 4_575 ?
C30 N5 C29 102.4(4) . . ?
C29 N6 N7 102.3(4) . . ?
N6 N7 C31 120.6(4) . . ?
C30 N7 N6 109.8(4) . . ?
C30 N7 C31 129.6(4) . . ?
C38 N8 C39 127.1(10) . . ?
C38 N8 C40 115.6(9) . . ?
C39 N8 C40 117.2(9) . . ?
C41 N9 C42 113.0(9) . . ?
C43 N9 C41 123.2(10) . . ?
C43 N9 C42 123.4(11) . . ?
O1 C1 O2 126.4(5) . . ?
O1 C1 C2 116.8(5) . . ?
O2 C1 C2 116.8(4) . . ?
C3 C2 C1 120.9(5) . . ?
C7 C2 C1 120.5(4) . . ?
C7 C2 C3 118.6(4) . . ?
C4 C3 C2 119.8(5) . . ?
C3 C4 C5 122.6(5) . . ?
C4 C5 Si1 123.0(4) . . ?
C6 C5 Si1 121.2(4) . . ?
C6 C5 C4 115.8(4) . . ?
C7 C6 C5 122.0(5) . . ?
C6 C7 C2 121.1(5) . . ?
O3 C8 Zn2 57.7(2) . 1_545 ?
O3 C8 C9 120.1(4) . . ?
O4 C8 Zn2 62.7(3) . 1_545 ?
O4 C8 O3 120.4(5) . . ?
O4 C8 C9 119.5(5) . . ?
C9 C8 Zn2 176.7(4) . 1_545 ?
C10 C9 C8 121.0(4) . . ?
C14 C9 C8 121.3(4) . . ?
C14 C9 C10 117.7(4) . . ?
C11 C10 C9 121.1(4) . . ?
C10 C11 C12 121.7(4) . . ?
C11 C12 Si1 123.8(3) . . ?
C11 C12 C13 116.7(4) . . ?
C13 C12 Si1 119.3(3) . . ?
C14 C13 C12 121.5(5) . . ?
C13 C14 C9 121.2(5) . . ?
O5 C15 C16 117.4(4) . . ?
O6 C15 O5 124.4(5) . . ?
O6 C15 C16 118.2(4) . . ?
C17 C16 C15 121.2(4) . . ?
C21 C16 C15 120.2(4) . . ?
C21 C16 C17 118.6(5) . . ?
C18 C17 C16 120.8(5) . . ?
C17 C18 C19 122.1(4) . . ?
C18 C19 Si1 124.1(3) . . ?
C20 C19 Si1 120.5(4) . . ?
C20 C19 C18 115.2(4) . . ?
C21 C20 C19 122.9(5) . . ?
C20 C21 C16 120.4(5) . . ?
O7 C22 O8 126.4(5) . . ?
O7 C22 C23 116.2(5) . . ?
O8 C22 C23 117.4(4) . . ?
C24 C23 C22 120.8(4) . . ?
C28 C23 C22 119.5(4) . . ?
C28 C23 C24 119.6(4) . . ?
C25 C24 C23 119.7(5) . . ?
C24 C25 C26 122.2(4) . . ?
C25 C26 Si1 123.6(3) . . ?
C25 C26 C27 116.3(4) . . ?
C27 C26 Si1 119.9(4) . . ?
C28 C27 C26 122.0(5) . . ?
C27 C28 C23 120.1(4) . . ?
N6 C29 N5 115.2(5) . . ?
N7 C30 N5 110.4(5) . . ?
C32 C31 N7 120.4(4) . . ?
C32 C31 C36 121.1(5) . . ?
C36 C31 N7 118.4(5) . . ?
C31 C32 C33 119.8(5) . . ?
C34 C33 C32 120.4(5) . . ?
C33 C34 C35 118.5(5) . . ?
C33 C34 C37 121.0(4) . . ?
C35 C34 C37 120.5(4) . . ?
C34 C35 C36 121.1(5) . . ?
C31 C36 C35 119.0(5) . . ?
N1 C37 N2 111.6(4) . . ?
N1 C37 C34 124.8(4) . . ?
N2 C37 C34 123.6(4) . . ?
O10 C38 N8 120.4(12) . . ?
O11 C43 N9 126.4(15) . . ?

_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_1_Cd
_database_code_depnum_ccdc_archive 'CCDC 1481594'
_audit_update_record             
;
2016-09-04 deposited with the CCDC.
2017-02-15 downloaded from the CCDC.
;
_audit_creation_date             2016-09-04
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2016.07.26 svn.r3321 for OlexSys, GUI svn.r5221)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C14 H10 Cd O5 Si0.5'
_chemical_formula_sum            'C14 H10 Cd O5 Si0.50'
_chemical_formula_weight         384.66
_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'
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'
Cd Cd -0.8075 1.2024 '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 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   18.640(3)
_cell_length_b                   22.795(4)
_cell_length_c                   13.281(2)
_cell_angle_alpha                90
_cell_angle_beta                 130.484(3)
_cell_angle_gamma                90
_cell_volume                     4292.1(13)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    3040
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      23.590
_cell_measurement_theta_min      2.695
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.056
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6750
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.0650 before and 0.0455 after correction.
The Ratio of minimum to maximum transmission is 0.9058.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.191
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1512
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0381
_diffrn_reflns_av_unetI/netI     0.0396
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            12433
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.152
_diffrn_reflns_theta_min         1.692
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruken APEX-II CCD'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3134
_reflns_number_total             3826
_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 v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_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    ?
_refine_diff_density_max         0.332
_refine_diff_density_min         -0.324
_refine_diff_density_rms         0.053
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.948
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     189
_refine_ls_number_reflns         3826
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0300
_refine_ls_R_factor_gt           0.0239
_refine_ls_restrained_S_all      0.948
_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)+(0.0210P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0514
_refine_ls_wR_factor_ref         0.0529
_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 Rotating group:
 O1W(H1WA,H1WB)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C7(H7), C10(H10), C11(H11), C13(H13), C14(H14)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_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
Cd1 Cd 0.5000 0.18380(2) 0.2500 0.03245(8) Uani 1 2 d S T P . .
Cd2 Cd 0.7500 0.2500 0.5000 0.03645(9) Uani 1 2 d S T P . .
Si1 Si 0.5000 0.45157(4) 0.7500 0.0303(2) Uani 1 2 d S T P . .
O1 O 0.61406(13) 0.29186(7) 0.43245(18) 0.0456(5) Uani 1 1 d . . . . .
O2 O 0.48931(12) 0.24194(7) 0.37257(17) 0.0432(4) Uani 1 1 d . . . . .
O3 O 0.83997(12) 0.66566(7) 1.06393(18) 0.0469(5) Uani 1 1 d . . . . .
O4 O 0.90850(15) 0.60340(8) 1.2272(2) 0.0638(6) Uani 1 1 d . . . . .
O1W O 0.79860(16) 0.24212(10) 0.7032(2) 0.0756(7) Uani 1 1 d . . . . .
H1WA H 0.7686 0.2667 0.7139 0.113 Uiso 1 1 d GR . . . .
H1WB H 0.8583 0.2499 0.7611 0.113 Uiso 1 1 d GR . . . .
C1 C 0.54750(18) 0.28380(10) 0.4317(2) 0.0356(6) Uani 1 1 d . . . . .
C2 C 0.53359(17) 0.32572(9) 0.5047(2) 0.0321(6) Uani 1 1 d . . . . .
C3 C 0.5849(2) 0.37666(11) 0.5560(3) 0.0502(7) Uani 1 1 d . . . . .
H3 H 0.6269 0.3858 0.5428 0.060 Uiso 1 1 calc R . . . .
C4 C 0.5747(2) 0.41457(11) 0.6271(3) 0.0505(8) Uani 1 1 d . . . . .
H4 H 0.6102 0.4488 0.6610 0.061 Uiso 1 1 calc R . . . .
C5 C 0.51317(17) 0.40309(9) 0.6495(2) 0.0313(5) Uani 1 1 d . . . . .
C6 C 0.4610(2) 0.35192(11) 0.5943(3) 0.0501(7) Uani 1 1 d . . . . .
H6 H 0.4180 0.3429 0.6059 0.060 Uiso 1 1 calc R . . . .
C7 C 0.4705(2) 0.31406(11) 0.5231(3) 0.0490(7) Uani 1 1 d . . . . .
H7 H 0.4339 0.2802 0.4870 0.059 Uiso 1 1 calc R . . . .
C8 C 0.84069(19) 0.61697(11) 1.1114(3) 0.0425(6) Uani 1 1 d . . . . .
C9 C 0.75911(17) 0.57616(10) 1.0238(3) 0.0367(6) Uani 1 1 d . . . . .
C10 C 0.69192(19) 0.58711(10) 0.8904(3) 0.0401(6) Uani 1 1 d . . . . .
H10 H 0.6976 0.6198 0.8540 0.048 Uiso 1 1 calc R . . . .
C11 C 0.61556(18) 0.54957(10) 0.8097(3) 0.0414(6) Uani 1 1 d . . . . .
H11 H 0.5703 0.5576 0.7197 0.050 Uiso 1 1 calc R . . . .
C12 C 0.60558(17) 0.49980(9) 0.8616(2) 0.0316(6) Uani 1 1 d . . . . .
C13 C 0.67544(19) 0.48986(10) 0.9958(3) 0.0436(7) Uani 1 1 d . . . . .
H13 H 0.6709 0.4570 1.0329 0.052 Uiso 1 1 calc R . . . .
C14 C 0.75133(19) 0.52668(10) 1.0762(3) 0.0459(7) Uani 1 1 d . . . . .
H14 H 0.7974 0.5183 1.1660 0.055 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
Cd1 O2 2.2063(16) . ?
Cd1 O2 2.2064(16) 2_655 ?
Cd1 O3 2.3673(18) 3_444 ?
Cd1 O3 2.3673(18) 4_646 ?
Cd1 O4 2.3851(18) 3_444 ?
Cd1 O4 2.3851(18) 4_646 ?
Cd1 C8 2.726(3) 4_646 ?
Cd1 C8 2.726(3) 3_444 ?
Cd2 O1 2.2770(17) . ?
Cd2 O1 2.2770(17) 7_656 ?
Cd2 O3 2.3197(17) 6_565 ?
Cd2 O3 2.3197(17) 4_646 ?
Cd2 O1W 2.228(2) . ?
Cd2 O1W 2.228(2) 7_656 ?
Si1 C5 1.868(2) 2_656 ?
Si1 C5 1.868(2) . ?
Si1 C12 1.868(2) 2_656 ?
Si1 C12 1.868(2) . ?
O1 C1 1.248(3) . ?
O2 C1 1.264(3) . ?
O3 Cd1 2.3673(18) 3_556 ?
O3 Cd2 2.3196(17) 4_656 ?
O3 C8 1.272(3) . ?
O4 Cd1 2.3851(18) 3_556 ?
O4 C8 1.239(3) . ?
C1 C2 1.499(3) . ?
C2 C3 1.372(3) . ?
C2 C7 1.373(3) . ?
C3 C4 1.382(3) . ?
C4 C5 1.384(3) . ?
C5 C6 1.385(3) . ?
C6 C7 1.375(3) . ?
C8 Cd1 2.726(3) 3_556 ?
C8 C9 1.495(3) . ?
C9 C10 1.374(3) . ?
C9 C14 1.382(3) . ?
C10 C11 1.388(3) . ?
C11 C12 1.401(3) . ?
C12 C13 1.382(3) . ?
C13 C14 1.373(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
O2 Cd1 O2 106.16(9) . 2_655 ?
O2 Cd1 O3 89.48(6) 2_655 3_444 ?
O2 Cd1 O3 102.65(6) 2_655 4_646 ?
O2 Cd1 O3 102.65(6) . 3_444 ?
O2 Cd1 O3 89.48(6) . 4_646 ?
O2 Cd1 O4 140.15(7) 2_655 3_444 ?
O2 Cd1 O4 98.94(7) 2_655 4_646 ?
O2 Cd1 O4 140.15(7) . 4_646 ?
O2 Cd1 O4 98.94(7) . 3_444 ?
O2 Cd1 C8 114.70(8) 2_655 3_444 ?
O2 Cd1 C8 104.68(7) 2_655 4_646 ?
O2 Cd1 C8 114.70(8) . 4_646 ?
O2 Cd1 C8 104.68(7) . 3_444 ?
O3 Cd1 O3 159.88(8) 3_444 4_646 ?
O3 Cd1 O4 54.61(6) 4_646 4_646 ?
O3 Cd1 O4 108.11(7) 3_444 4_646 ?
O3 Cd1 O4 108.11(7) 4_646 3_444 ?
O3 Cd1 O4 54.61(6) 3_444 3_444 ?
O3 Cd1 C8 133.58(8) 4_646 3_444 ?
O3 Cd1 C8 27.80(7) 3_444 3_444 ?
O3 Cd1 C8 133.58(8) 3_444 4_646 ?
O3 Cd1 C8 27.80(7) 4_646 4_646 ?
O4 Cd1 O4 79.59(10) 3_444 4_646 ?
O4 Cd1 C8 91.84(7) 4_646 3_444 ?
O4 Cd1 C8 91.84(7) 3_444 4_646 ?
O4 Cd1 C8 27.03(7) 3_444 3_444 ?
O4 Cd1 C8 27.03(7) 4_646 4_646 ?
C8 Cd1 C8 112.05(11) 3_444 4_646 ?
O1 Cd2 O1 180.0 . 7_656 ?
O1 Cd2 O3 98.75(6) . 6_565 ?
O1 Cd2 O3 98.75(6) 7_656 4_646 ?
O1 Cd2 O3 81.25(6) . 4_646 ?
O1 Cd2 O3 81.25(6) 7_656 6_565 ?
O3 Cd2 O3 180.00(4) 4_646 6_565 ?
O1W Cd2 O1 90.90(7) . 7_656 ?
O1W Cd2 O1 89.10(7) . . ?
O1W Cd2 O1 89.10(7) 7_656 7_656 ?
O1W Cd2 O1 90.90(7) 7_656 . ?
O1W Cd2 O3 90.30(7) . 4_646 ?
O1W Cd2 O3 89.70(7) . 6_565 ?
O1W Cd2 O3 89.70(7) 7_656 4_646 ?
O1W Cd2 O3 90.30(7) 7_656 6_565 ?
O1W Cd2 O1W 180.0 . 7_656 ?
C5 Si1 C5 107.43(14) 2_656 . ?
C5 Si1 C12 109.93(10) . 2_656 ?
C5 Si1 C12 109.92(10) 2_656 . ?
C5 Si1 C12 110.83(10) . . ?
C5 Si1 C12 110.83(10) 2_656 2_656 ?
C12 Si1 C12 107.91(15) . 2_656 ?
C1 O1 Cd2 141.98(16) . . ?
C1 O2 Cd1 117.37(16) . . ?
Cd2 O3 Cd1 111.03(7) 4_656 3_556 ?
C8 O3 Cd1 91.97(16) . 3_556 ?
C8 O3 Cd2 132.62(16) . 4_656 ?
C8 O4 Cd1 91.98(16) . 3_556 ?
O1 C1 O2 124.3(2) . . ?
O1 C1 C2 119.3(2) . . ?
O2 C1 C2 116.4(2) . . ?
C3 C2 C1 120.2(2) . . ?
C3 C2 C7 118.5(2) . . ?
C7 C2 C1 121.3(2) . . ?
C2 C3 C4 120.5(2) . . ?
C3 C4 C5 122.0(2) . . ?
C4 C5 Si1 123.59(18) . . ?
C4 C5 C6 116.2(2) . . ?
C6 C5 Si1 120.22(18) . . ?
C7 C6 C5 122.1(2) . . ?
C2 C7 C6 120.6(2) . . ?
O3 C8 Cd1 60.23(13) . 3_556 ?
O3 C8 C9 118.7(2) . . ?
O4 C8 Cd1 60.99(14) . 3_556 ?
O4 C8 O3 120.5(2) . . ?
O4 C8 C9 120.9(2) . . ?
C9 C8 Cd1 170.17(18) . 3_556 ?
C10 C9 C8 120.4(2) . . ?
C10 C9 C14 119.5(2) . . ?
C14 C9 C8 120.2(2) . . ?
C9 C10 C11 120.2(2) . . ?
C10 C11 C12 121.1(2) . . ?
C11 C12 Si1 119.61(19) . . ?
C13 C12 Si1 123.49(17) . . ?
C13 C12 C11 116.9(2) . . ?
C14 C13 C12 122.4(2) . . ?
C13 C14 C9 119.9(2) . . ?

_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_Co
_database_code_depnum_ccdc_archive 'CCDC 1481595'
_audit_update_record             
;
2016-09-04 deposited with the CCDC.
2017-02-15 downloaded from the CCDC.
;
_audit_creation_date             2016-09-04
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2016.07.26 svn.r3321 for OlexSys, GUI svn.r5221)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C40 H29 Co3 N8 O13 Si'
_chemical_formula_sum            'C40 H29 Co3 N8 O16 Si'
_chemical_formula_weight         1082.59
_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'
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'
Co Co 0.3494 0.9721 '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/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   13.9339(5)
_cell_length_b                   21.2240(7)
_cell_length_c                   16.2310(6)
_cell_angle_alpha                90
_cell_angle_beta                 100.7710(10)
_cell_angle_gamma                90
_cell_volume                     4715.5(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6127
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.000
_cell_measurement_theta_min      2.340
_shelx_estimated_absorpt_T_max   0.945
_shelx_estimated_absorpt_T_min   0.894
_exptl_absorpt_coefficient_mu    1.145
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.6780
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.0504 before and 0.0449 after correction.
The Ratio of minimum to maximum transmission is 0.9097.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.525
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2192
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0403
_diffrn_reflns_av_unetI/netI     0.0443
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            29563
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.047
_diffrn_reflns_theta_min         1.597
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruken APEX-II CCD'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7042
_reflns_number_total             9314
_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 v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_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    ?
_refine_diff_density_max         1.108
_refine_diff_density_min         -0.586
_refine_diff_density_rms         0.078
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     588
_refine_ls_number_reflns         9314
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0616
_refine_ls_R_factor_gt           0.0428
_refine_ls_restrained_S_all      1.080
_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)+(0.0456P)²+4.7736P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1047
_refine_ls_wR_factor_ref         0.1143
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C7(H7), C10(H10), C11(H11), C13(H13), C14(H14),
 C17(H17), C18(H18), C20(H20), C21(H21), C24(H24), C25(H25), C27(H27), C28(H28),
  C31(H31), C32(H32), C34(H34), C35(H35), C36(H36), C37(H37), C38(H38)
2.b Idealised Me refined as rotating group:
 C39(H39A,H39B,H39C), C40(H40A,H40B,H40C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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 0.22094(3) 0.20785(2) 0.92174(3) 0.02241(11) Uani 1 1 d . . . . .
Co2 Co 1.28468(3) 0.20582(2) 1.12924(3) 0.02392(11) Uani 1 1 d . . . . .
Co3 Co 1.18971(3) 0.06676(2) 1.00939(3) 0.02639(12) Uani 1 1 d . . . . .
Si1 Si 0.75485(6) 0.42845(4) 0.98285(5) 0.02266(19) Uani 1 1 d . . . . .
N1 N 1.06279(19) 0.11919(13) 0.94389(18) 0.0305(6) Uani 1 1 d . . . . .
N2 N 1.07976(19) 0.17499(13) 0.91441(18) 0.0310(7) Uani 1 1 d . . . . .
N3 N 0.9976(2) 0.19956(14) 0.8712(2) 0.0389(8) Uani 1 1 d . . . . .
N4 N 0.96718(19) 0.10623(13) 0.92163(19) 0.0349(7) Uani 1 1 d . . . . .
N5 N 0.5381(2) 0.19285(14) 0.7120(2) 0.0396(8) Uani 1 1 d . . . . .
N6 N 0.4930(2) 0.14824(16) 0.6586(3) 0.0628(12) Uani 1 1 d . . . . .
N7 N 0.39920(19) 0.23445(13) 0.65530(18) 0.0333(7) Uani 1 1 d . . . . .
N8 N 1.0123(3) 0.0931(3) 1.1897(3) 0.0779(14) Uani 1 1 d . . . . .
O1 O 0.35392(16) 0.24418(11) 0.92437(16) 0.0373(6) Uani 1 1 d . . . . .
O2 O 0.45471(17) 0.17105(12) 0.98965(18) 0.0446(7) Uani 1 1 d . . . . .
O3 O 1.19806(16) 0.28204(11) 1.00997(16) 0.0369(6) Uani 1 1 d . . . . .
O4 O 1.16275(17) 0.25442(12) 1.13187(16) 0.0387(6) Uani 1 1 d . . . . .
O5 O 0.7609(2) 0.64002(11) 0.66513(15) 0.0408(6) Uani 1 1 d . . . . .
O6 O 0.7497(2) 0.54992(11) 0.59402(15) 0.0434(7) Uani 1 1 d . . . . .
O7 O 0.71412(19) 0.65978(11) 1.26553(14) 0.0384(6) Uani 1 1 d . . . . .
O8 O 0.59605(19) 0.59875(13) 1.29315(16) 0.0459(7) Uani 1 1 d . . . . .
O9 O 1.26796(14) 0.15115(10) 1.02992(13) 0.0235(5) Uani 1 1 d . . . . .
O10 O 1.1293(2) 0.06763(16) 1.11668(18) 0.0553(8) Uani 1 1 d . . . . .
O11 O 0.17064(17) 0.26834(11) 0.81823(15) 0.0376(6) Uani 1 1 d . . . . .
O12 O 1.1203(2) -0.02106(12) 0.98151(16) 0.0449(7) Uani 1 1 d . . . . .
O13 O 1.31454(19) 0.01747(12) 1.08078(16) 0.0441(6) Uani 1 1 d . . . . .
C1 C 0.4375(2) 0.22408(16) 0.9565(2) 0.0312(8) Uani 1 1 d . . . . .
C2 C 0.5189(2) 0.27028(16) 0.9569(2) 0.0296(7) Uani 1 1 d . . . . .
C3 C 0.4971(3) 0.33016(18) 0.9267(3) 0.0506(11) Uani 1 1 d . . . . .
H3 H 0.4330 0.3403 0.9028 0.061 Uiso 1 1 calc R . . . .
C4 C 0.5684(3) 0.37497(18) 0.9316(3) 0.0518(12) Uani 1 1 d . . . . .
H4 H 0.5513 0.4151 0.9108 0.062 Uiso 1 1 calc R . . . .
C5 C 0.6649(2) 0.36282(15) 0.9664(2) 0.0263(7) Uani 1 1 d . . . . .
C6 C 0.6860(3) 0.30215(18) 0.9935(3) 0.0507(12) Uani 1 1 d . . . . .
H6 H 0.7503 0.2916 1.0161 0.061 Uiso 1 1 calc R . . . .
C7 C 0.6146(3) 0.25623(18) 0.9883(3) 0.0552(12) Uani 1 1 d . . . . .
H7 H 0.6318 0.2155 1.0063 0.066 Uiso 1 1 calc R . . . .
C8 C 1.1439(2) 0.28481(15) 1.0634(2) 0.0306(8) Uani 1 1 d . . . . .
C9 C 1.0539(2) 0.32431(15) 1.0466(2) 0.0284(7) Uani 1 1 d . . . . .
C10 C 1.0225(3) 0.34873(17) 0.9682(2) 0.0374(9) Uani 1 1 d . . . . .
H10 H 1.0591 0.3424 0.9265 0.045 Uiso 1 1 calc R . . . .
C11 C 0.9366(3) 0.38275(18) 0.9508(2) 0.0387(9) Uani 1 1 d . . . . .
H11 H 0.9161 0.3989 0.8971 0.046 Uiso 1 1 calc R . . . .
C12 C 0.8798(2) 0.39352(14) 1.0115(2) 0.0256(7) Uani 1 1 d . . . . .
C13 C 0.9145(3) 0.36966(18) 1.0913(2) 0.0385(9) Uani 1 1 d . . . . .
H13 H 0.8794 0.3772 1.1337 0.046 Uiso 1 1 calc R . . . .
C14 C 1.0000(3) 0.33499(18) 1.1090(2) 0.0396(9) Uani 1 1 d . . . . .
H14 H 1.0213 0.3189 1.1626 0.048 Uiso 1 1 calc R . . . .
C15 C 0.7519(2) 0.58176(16) 0.6594(2) 0.0314(8) Uani 1 1 d . . . . .
C16 C 0.7453(2) 0.54596(15) 0.7373(2) 0.0291(7) Uani 1 1 d . . . . .
C17 C 0.7177(5) 0.4846(2) 0.7351(3) 0.091(2) Uani 1 1 d . . . . .
H17 H 0.6983 0.4650 0.6834 0.110 Uiso 1 1 calc R . . . .
C18 C 0.7176(5) 0.4505(2) 0.8074(3) 0.0831(19) Uani 1 1 d . . . . .
H18 H 0.6971 0.4088 0.8029 0.100 Uiso 1 1 calc R . . . .
C19 C 0.7465(2) 0.47581(15) 0.8848(2) 0.0264(7) Uani 1 1 d . . . . .
C20 C 0.7733(5) 0.5376(2) 0.8856(3) 0.087(2) Uani 1 1 d . . . . .
H20 H 0.7924 0.5577 0.9369 0.105 Uiso 1 1 calc R . . . .
C21 C 0.7731(4) 0.5714(2) 0.8130(3) 0.0758(18) Uani 1 1 d . . . . .
H21 H 0.7930 0.6133 0.8170 0.091 Uiso 1 1 calc R . . . .
C22 C 0.6618(3) 0.61026(16) 1.2535(2) 0.0321(8) Uani 1 1 d . . . . .
C23 C 0.6847(2) 0.56528(15) 1.1896(2) 0.0285(7) Uani 1 1 d . . . . .
C24 C 0.6244(3) 0.51450(18) 1.1642(2) 0.0431(9) Uani 1 1 d . . . . .
H24 H 0.5688 0.5083 1.1873 0.052 Uiso 1 1 calc R . . . .
C25 C 0.6459(3) 0.47285(17) 1.1047(3) 0.0429(9) Uani 1 1 d . . . . .
H25 H 0.6041 0.4391 1.0884 0.051 Uiso 1 1 calc R . . . .
C26 C 0.7280(2) 0.48011(15) 1.0688(2) 0.0263(7) Uani 1 1 d . . . . .
C27 C 0.7889(3) 0.5300(2) 1.0974(3) 0.0481(10) Uani 1 1 d . . . . .
H27 H 0.8462 0.5352 1.0765 0.058 Uiso 1 1 calc R . . . .
C28 C 0.7676(3) 0.57223(19) 1.1559(3) 0.0478(10) Uani 1 1 d . . . . .
H28 H 0.8096 0.6058 1.1727 0.057 Uiso 1 1 calc R . . . .
C29 C 0.9300(2) 0.15627(16) 0.8772(2) 0.0335(8) Uani 1 1 d . . . . .
C30 C 0.8265(2) 0.16525(17) 0.8374(2) 0.0387(9) Uani 1 1 d . . . . .
C31 C 0.7960(3) 0.2231(2) 0.8040(3) 0.0685(16) Uani 1 1 d . . . . .
H31 H 0.8402 0.2564 0.8087 0.082 Uiso 1 1 calc R . . . .
C32 C 0.7003(3) 0.2325(2) 0.7634(3) 0.0667(15) Uani 1 1 d . . . . .
H32 H 0.6801 0.2716 0.7409 0.080 Uiso 1 1 calc R . . . .
C33 C 0.6363(2) 0.18360(18) 0.7570(2) 0.0398(9) Uani 1 1 d . . . . .
C34 C 0.6640(3) 0.12606(19) 0.7903(3) 0.0556(13) Uani 1 1 d . . . . .
H34 H 0.6191 0.0933 0.7859 0.067 Uiso 1 1 calc R . . . .
C35 C 0.7597(3) 0.11683(19) 0.8307(3) 0.0540(12) Uani 1 1 d . . . . .
H35 H 0.7790 0.0776 0.8535 0.065 Uiso 1 1 calc R . . . .
C36 C 0.4817(3) 0.24369(18) 0.7080(2) 0.0430(10) Uani 1 1 d . . . . .
H36 H 0.4984 0.2806 0.7382 0.052 Uiso 1 1 calc R . . . .
C37 C 0.4103(3) 0.17580(19) 0.6260(3) 0.0548(12) Uani 1 1 d . . . . .
H37 H 0.3631 0.1565 0.5859 0.066 Uiso 1 1 calc R . . . .
C38 C 1.0748(4) 0.1031(3) 1.1378(3) 0.0711(15) Uani 1 1 d . . . . .
H38 H 1.0748 0.1435 1.1158 0.085 Uiso 1 1 calc R . . . .
C39 C 0.9537(5) 0.1440(4) 1.2098(5) 0.122(3) Uani 1 1 d . . . . .
H39A H 0.9625 0.1801 1.1763 0.184 Uiso 1 1 calc GR . . . .
H39B H 0.9729 0.1544 1.2681 0.184 Uiso 1 1 calc GR . . . .
H39C H 0.8862 0.1318 1.1986 0.184 Uiso 1 1 calc GR . . . .
C40 C 0.9998(5) 0.0326(3) 1.2216(4) 0.104(2) Uani 1 1 d . . . . .
H40A H 0.9385 0.0155 1.1938 0.156 Uiso 1 1 calc GR . . . .
H40B H 1.0002 0.0354 1.2807 0.156 Uiso 1 1 calc GR . . . .
H40C H 1.0520 0.0057 1.2121 0.156 Uiso 1 1 calc 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
Co1 N2 2.070(3) 1_455 ?
Co1 O1 2.000(2) . ?
Co1 O3 2.191(2) 1_455 ?
Co1 O5 2.064(2) 2_646 ?
Co1 O9 2.128(2) 1_455 ?
Co1 O11 2.127(2) . ?
Co2 N7 2.020(3) 4_666 ?
Co2 O4 1.995(2) . ?
Co2 O7 1.965(2) 2_747 ?
Co2 O9 1.964(2) . ?
Co3 N1 2.189(3) . ?
Co3 O6 2.047(3) 2_746 ?
Co3 O9 2.091(2) . ?
Co3 O10 2.071(3) . ?
Co3 O12 2.109(2) . ?
Co3 O13 2.170(2) . ?
Si1 C5 1.859(3) . ?
Si1 C12 1.870(3) . ?
Si1 C19 1.868(3) . ?
Si1 C26 1.866(3) . ?
N1 N2 1.315(4) . ?
N1 N4 1.342(4) . ?
N2 Co1 2.070(3) 1_655 ?
N2 N3 1.332(4) . ?
N3 C29 1.332(4) . ?
N4 C29 1.333(4) . ?
N5 N6 1.356(4) . ?
N5 C33 1.440(4) . ?
N5 C36 1.329(5) . ?
N6 C37 1.312(5) . ?
N7 Co2 2.020(3) 4_465 ?
N7 C36 1.313(4) . ?
N7 C37 1.352(5) . ?
N8 C38 1.336(6) . ?
N8 C39 1.428(8) . ?
N8 C40 1.408(8) . ?
O1 C1 1.259(4) . ?
O2 C1 1.252(4) . ?
O3 Co1 2.191(2) 1_655 ?
O3 C8 1.253(4) . ?
O4 C8 1.269(4) . ?
O5 Co1 2.064(2) 2_656 ?
O5 C15 1.244(4) . ?
O6 Co3 2.047(3) 2_756 ?
O6 C15 1.253(4) . ?
O7 Co2 1.965(2) 2_757 ?
O7 C22 1.274(4) . ?
O8 C22 1.238(4) . ?
O9 Co1 2.128(2) 1_655 ?
O10 C38 1.165(6) . ?
C1 C2 1.498(4) . ?
C2 C3 1.375(5) . ?
C2 C7 1.368(5) . ?
C3 H3 0.9300 . ?
C3 C4 1.367(5) . ?
C4 H4 0.9300 . ?
C4 C5 1.382(5) . ?
C5 C6 1.375(5) . ?
C6 H6 0.9300 . ?
C6 C7 1.384(5) . ?
C7 H7 0.9300 . ?
C8 C9 1.490(4) . ?
C9 C10 1.368(5) . ?
C9 C14 1.388(5) . ?
C10 H10 0.9300 . ?
C10 C11 1.382(5) . ?
C11 H11 0.9300 . ?
C11 C12 1.392(5) . ?
C12 C13 1.390(5) . ?
C13 H13 0.9300 . ?
C13 C14 1.384(5) . ?
C14 H14 0.9300 . ?
C15 C16 1.494(5) . ?
C16 C17 1.357(6) . ?
C16 C21 1.330(5) . ?
C17 H17 0.9300 . ?
C17 C18 1.378(6) . ?
C18 H18 0.9300 . ?
C18 C19 1.356(5) . ?
C19 C20 1.362(5) . ?
C20 H20 0.9300 . ?
C20 C21 1.380(6) . ?
C21 H21 0.9300 . ?
C22 C23 1.488(5) . ?
C23 C24 1.382(5) . ?
C23 C28 1.375(5) . ?
C24 H24 0.9300 . ?
C24 C25 1.382(5) . ?
C25 H25 0.9300 . ?
C25 C26 1.388(5) . ?
C26 C27 1.382(5) . ?
C27 H27 0.9300 . ?
C27 C28 1.378(5) . ?
C28 H28 0.9300 . ?
C29 C30 1.478(4) . ?
C30 C31 1.378(5) . ?
C30 C35 1.377(5) . ?
C31 H31 0.9300 . ?
C31 C32 1.388(5) . ?
C32 H32 0.9300 . ?
C32 C33 1.358(5) . ?
C33 C34 1.362(5) . ?
C34 H34 0.9300 . ?
C34 C35 1.386(5) . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?
C37 H37 0.9300 . ?
C38 H38 0.9300 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?

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
N2 Co1 O3 91.54(10) 1_455 1_455 ?
N2 Co1 O9 89.98(9) 1_455 1_455 ?
N2 Co1 O11 89.35(10) 1_455 . ?
O1 Co1 N2 176.41(10) . 1_455 ?
O1 Co1 O3 87.50(10) . 1_455 ?
O1 Co1 O5 92.99(11) . 2_646 ?
O1 Co1 O9 93.40(9) . 1_455 ?
O1 Co1 O11 87.21(9) . . ?
O5 Co1 N2 87.83(11) 2_646 1_455 ?
O5 Co1 O3 177.72(10) 2_646 1_455 ?
O5 Co1 O9 96.38(9) 2_646 1_455 ?
O5 Co1 O11 86.89(10) 2_646 . ?
O9 Co1 O3 85.82(9) 1_455 1_455 ?
O11 Co1 O3 90.90(10) . 1_455 ?
O11 Co1 O9 176.64(9) . 1_455 ?
O4 Co2 N7 108.27(11) . 4_666 ?
O7 Co2 N7 104.60(11) 2_747 4_666 ?
O7 Co2 O4 96.16(11) 2_747 . ?
O9 Co2 N7 120.70(11) . 4_666 ?
O9 Co2 O4 110.62(9) . . ?
O9 Co2 O7 113.58(10) . 2_747 ?
O6 Co3 N1 96.33(11) 2_746 . ?
O6 Co3 O9 89.85(10) 2_746 . ?
O6 Co3 O10 170.43(12) 2_746 . ?
O6 Co3 O12 84.99(11) 2_746 . ?
O6 Co3 O13 86.63(10) 2_746 . ?
O9 Co3 N1 89.53(9) . . ?
O9 Co3 O12 174.54(10) . . ?
O9 Co3 O13 89.18(9) . . ?
O10 Co3 N1 89.15(11) . . ?
O10 Co3 O9 98.06(11) . . ?
O10 Co3 O12 86.92(12) . . ?
O10 Co3 O13 88.10(11) . . ?
O12 Co3 N1 92.79(10) . . ?
O12 Co3 O13 88.75(10) . . ?
O13 Co3 N1 176.77(11) . . ?
C5 Si1 C12 108.07(14) . . ?
C5 Si1 C19 110.34(14) . . ?
C5 Si1 C26 108.90(15) . . ?
C12 Si1 C19 109.40(15) . . ?
C26 Si1 C12 110.76(14) . . ?
C26 Si1 C19 109.37(15) . . ?
N2 N1 Co3 116.77(19) . . ?
N2 N1 N4 108.9(2) . . ?
N4 N1 Co3 134.2(2) . . ?
N1 N2 Co1 121.08(19) . 1_655 ?
N1 N2 N3 110.4(2) . . ?
N3 N2 Co1 127.8(2) . 1_655 ?
C29 N3 N2 104.0(3) . . ?
C29 N4 N1 104.4(3) . . ?
N6 N5 C33 120.8(3) . . ?
C36 N5 N6 109.7(3) . . ?
C36 N5 C33 129.3(3) . . ?
C37 N6 N5 102.3(3) . . ?
C36 N7 Co2 127.2(3) . 4_465 ?
C36 N7 C37 102.9(3) . . ?
C37 N7 Co2 130.0(2) . 4_465 ?
C38 N8 C39 119.6(6) . . ?
C38 N8 C40 121.1(6) . . ?
C40 N8 C39 119.3(5) . . ?
C1 O1 Co1 131.3(2) . . ?
C8 O3 Co1 131.8(2) . 1_655 ?
C8 O4 Co2 106.4(2) . . ?
C15 O5 Co1 131.7(2) . 2_656 ?
C15 O6 Co3 130.6(2) . 2_756 ?
C22 O7 Co2 117.1(2) . 2_757 ?
Co2 O9 Co1 108.30(9) . 1_655 ?
Co2 O9 Co3 127.95(11) . . ?
Co3 O9 Co1 106.38(8) . 1_655 ?
C38 O10 Co3 130.0(4) . . ?
O1 C1 C2 114.9(3) . . ?
O2 C1 O1 124.8(3) . . ?
O2 C1 C2 120.2(3) . . ?
C3 C2 C1 119.1(3) . . ?
C7 C2 C1 122.9(3) . . ?
C7 C2 C3 118.0(3) . . ?
C2 C3 H3 119.6 . . ?
C4 C3 C2 120.8(3) . . ?
C4 C3 H3 119.6 . . ?
C3 C4 H4 118.8 . . ?
C3 C4 C5 122.3(3) . . ?
C5 C4 H4 118.8 . . ?
C4 C5 Si1 119.8(3) . . ?
C6 C5 Si1 123.9(2) . . ?
C6 C5 C4 116.0(3) . . ?
C5 C6 H6 118.9 . . ?
C5 C6 C7 122.2(3) . . ?
C7 C6 H6 118.9 . . ?
C2 C7 C6 120.6(3) . . ?
C2 C7 H7 119.7 . . ?
C6 C7 H7 119.7 . . ?
O3 C8 O4 121.9(3) . . ?
O3 C8 C9 119.6(3) . . ?
O4 C8 C9 118.4(3) . . ?
C10 C9 C8 119.7(3) . . ?
C10 C9 C14 119.6(3) . . ?
C14 C9 C8 120.6(3) . . ?
C9 C10 H10 119.9 . . ?
C9 C10 C11 120.2(3) . . ?
C11 C10 H10 119.9 . . ?
C10 C11 H11 119.1 . . ?
C10 C11 C12 121.8(3) . . ?
C12 C11 H11 119.1 . . ?
C11 C12 Si1 121.0(2) . . ?
C11 C12 C13 117.0(3) . . ?
C13 C12 Si1 121.4(3) . . ?
C12 C13 H13 119.2 . . ?
C14 C13 C12 121.6(3) . . ?
C14 C13 H13 119.2 . . ?
C9 C14 C13 119.8(3) . . ?
C9 C14 H14 120.1 . . ?
C13 C14 H14 120.1 . . ?
O5 C15 O6 125.8(3) . . ?
O5 C15 C16 117.6(3) . . ?
O6 C15 C16 116.5(3) . . ?
C17 C16 C15 121.9(3) . . ?
C21 C16 C15 121.4(3) . . ?
C21 C16 C17 116.5(4) . . ?
C16 C17 H17 119.1 . . ?
C16 C17 C18 121.7(4) . . ?
C18 C17 H17 119.1 . . ?
C17 C18 H18 118.9 . . ?
C19 C18 C17 122.3(4) . . ?
C19 C18 H18 118.9 . . ?
C18 C19 Si1 122.5(3) . . ?
C18 C19 C20 115.0(3) . . ?
C20 C19 Si1 122.4(3) . . ?
C19 C20 H20 118.8 . . ?
C19 C20 C21 122.4(4) . . ?
C21 C20 H20 118.8 . . ?
C16 C21 C20 122.1(4) . . ?
C16 C21 H21 119.0 . . ?
C20 C21 H21 119.0 . . ?
O7 C22 C23 116.4(3) . . ?
O8 C22 O7 122.8(3) . . ?
O8 C22 C23 120.8(3) . . ?
C24 C23 C22 120.7(3) . . ?
C28 C23 C22 121.0(3) . . ?
C28 C23 C24 118.3(3) . . ?
C23 C24 H24 119.7 . . ?
C25 C24 C23 120.5(3) . . ?
C25 C24 H24 119.7 . . ?
C24 C25 H25 119.1 . . ?
C24 C25 C26 121.7(3) . . ?
C26 C25 H25 119.1 . . ?
C25 C26 Si1 123.0(3) . . ?
C27 C26 Si1 120.4(3) . . ?
C27 C26 C25 116.5(3) . . ?
C26 C27 H27 118.9 . . ?
C28 C27 C26 122.1(4) . . ?
C28 C27 H27 118.9 . . ?
C23 C28 C27 120.7(4) . . ?
C23 C28 H28 119.7 . . ?
C27 C28 H28 119.7 . . ?
N3 C29 N4 112.4(3) . . ?
N3 C29 C30 121.6(3) . . ?
N4 C29 C30 126.0(3) . . ?
C31 C30 C29 119.4(3) . . ?
C31 C30 C35 118.7(3) . . ?
C35 C30 C29 121.9(3) . . ?
C30 C31 H31 119.6 . . ?
C30 C31 C32 120.8(4) . . ?
C32 C31 H31 119.6 . . ?
C31 C32 H32 120.4 . . ?
C33 C32 C31 119.1(4) . . ?
C33 C32 H32 120.4 . . ?
C32 C33 N5 118.9(3) . . ?
C32 C33 C34 121.4(3) . . ?
C34 C33 N5 119.7(3) . . ?
C33 C34 H34 120.3 . . ?
C33 C34 C35 119.4(4) . . ?
C35 C34 H34 120.3 . . ?
C30 C35 C34 120.5(4) . . ?
C30 C35 H35 119.7 . . ?
C34 C35 H35 119.7 . . ?
N5 C36 H36 124.8 . . ?
N7 C36 N5 110.4(3) . . ?
N7 C36 H36 124.8 . . ?
N6 C37 N7 114.7(3) . . ?
N6 C37 H37 122.6 . . ?
N7 C37 H37 122.6 . . ?
N8 C38 H38 115.8 . . ?
O10 C38 N8 128.4(6) . . ?
O10 C38 H38 115.8 . . ?
N8 C39 H39A 109.5 . . ?
N8 C39 H39B 109.5 . . ?
N8 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
N8 C40 H40A 109.5 . . ?
N8 C40 H40B 109.5 . . ?
N8 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
