#------------------------------------------------------------------------------
#$Date: 2020-10-06 11:10:58 +0300 (Tue, 06 Oct 2020) $
#$Revision: 257495 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/96/7239685.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7239685
loop_
_publ_author_name
'Sun, Jing'
'Zhou, Tao'
'Pan, Dalong'
'Zhang, Xinzhu'
'Wang, Yuying'
'Shi, Yao-Cheng'
'Yu, Huaguang'
_publ_section_title
;
 Synthesis, structure, and photoluminescence properties of coordination
 polymers of
 4,4′,4′′,4′′′-tetrakiscarboxyphenylsilane
 and 3,5-bis(1′,2′,4′-triazol-1′-yl)pyridine
;
_journal_issue                   3
_journal_name_full               CrystEngComm
_journal_page_first              534
_journal_page_last               545
_journal_paper_doi               10.1039/C9CE01529A
_journal_volume                  22
_journal_year                    2020
_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
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_date             2019-07-16
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-07-18 deposited with the CCDC.	2019-12-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.599(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.1934(7)
_cell_length_b                   25.8250(14)
_cell_length_c                   23.1357(12)
_cell_measurement_reflns_used    9619
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      23.80
_cell_measurement_theta_min      2.36
_cell_volume                     7879.7(7)
_computing_cell_refinement       'SAINT V8.32B (?, 2016)'
_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)'
_diffrn_ambient_temperature      296.15
_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_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_standards_number         0
_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_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_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
_refine_diff_density_max         0.947
_refine_diff_density_min         -0.675
_refine_diff_density_rms         0.058
_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_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0667
_refine_ls_R_factor_gt           0.0464
_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
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13996
_reflns_number_total             18643
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9ce01529a2.cif
_cod_data_source_block           2_sq
_cod_depositor_comments
;Adding full bibliography for 7239684--7239686.cif.

 Adding full bibliography for 7239684--7239686.cif.
;
_cod_database_code               7239685
_shelx_shelxl_version_number     2014/7
_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.
;
_shelx_estimated_absorpt_t_max   0.713
_shelx_estimated_absorpt_t_min   0.670
_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)
;
_olex2_submission_special_instructions 'No special instructions were received'
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'
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_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 . . .
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'
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
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) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
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) .
