#------------------------------------------------------------------------------
#$Date: 2021-06-05 21:31:46 +0300 (Sat, 05 Jun 2021) $
#$Revision: 266005 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/69/7706962.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_7706962
loop_
_publ_author_name
'Palacios-Corella, M'
'García-López, V'
'Sánchez-Sánchez, C'
'Clemente-Juan, J M'
'Clemente-León, M'
'Coronado, E.'
_publ_section_title
;
 Insertion of single-ion magnets based on mononuclear Co(II) complexes
 into ferromagnetic oxalate-based networks.
;
_journal_issue                   17
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5931
_journal_page_last               5942
_journal_paper_doi               10.1039/d1dt00595b
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety         'C26 H22 Co N14, 0.5(C2 H3 N), 2(Cl O4)'
_chemical_formula_sum            'C27 H23.5 Cl2 Co N14.5 O8'
_chemical_formula_weight         808.93
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2021-03-12
_audit_creation_method
;
Olex2 1.2
(compiled May 18 2018 14:05:52 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-03-15 deposited with the CCDC.	2021-03-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.895(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   14.8849(2)
_cell_length_b                   33.6403(5)
_cell_length_c                   15.7252(2)
_cell_measurement_reflns_used    15230
_cell_measurement_temperature    120.3(6)
_cell_measurement_theta_max      25.7770
_cell_measurement_theta_min      3.4960
_cell_volume                     7779.42(19)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_temperature      120.15
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type
'SuperNova, Single source at offset), Sapphire3'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0550
_diffrn_reflns_av_unetI/netI     0.0671
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       43
_diffrn_reflns_limit_k_min       -43
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            64541
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.515
_diffrn_reflns_theta_min         3.299
_exptl_absorpt_coefficient_mu    0.641
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.88103
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.381
_exptl_crystal_description       block
_exptl_crystal_F_000             3296
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.288
_refine_diff_density_min         -0.541
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1046
_refine_ls_number_reflns         17831
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0850
_refine_ls_R_factor_gt           0.0542
_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)+(0.0600P)²+2.7851P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1290
_refine_ls_wR_factor_ref         0.1455
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12084
_reflns_number_total             17831
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt00595b2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
'Adding full bibliography for 7706962--7706965.cif.'
_cod_original_formula_sum        'C27 H23.50 Cl2 Co N14.50 O8'
_cod_database_code               7706962
_shelx_shelxl_version_number     2018/1
_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   0.927
_shelx_estimated_absorpt_t_min   0.904
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: O5A(0.5) O5B(0.5) O6A(0.5) O6B(0.5) O7A(0.5) O7B(0.5) O8A(0.5)
 O8B(0.5) O9A(0.5) O9B(0.5) O10A(0.5) O10B(0.5) O11A(0.5) O11B(0.5) O12A(0.5)
 O12B(0.5) O14A(0.5) O14B(0.5) O15A(0.5) O15B(0.5) O16A(0.5) O16B(0.5)
3.a Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C7(H7), C10(H10), C11(H11), C12(H12), C13(H13), C18(H18),
 C19(H19), C20(H20), C23(H23), C24(H24), C25(H25), C26(H26), C31(H31), C32(H32),
  C33(H33), C36(H36), C37(H37), C38(H38), C39(H39), C44(H44), C45(H45),
 C46(H46), C49(H49), C50(H50), C51(H51), C52(H52)
3.b X=CH2 refined with riding coordinates:
 N6(H6A,H6B), N7(H7A,H7B), N13(H13A,H13B), N14(H14A,H14B), N20(H20A,H20B),
 N21(H21A,H21B), N27(H27A,H27B), N28(H28A,H28B)
3.c Idealised Me refined as rotating group:
 C1A(H1AA,H1AB,H1AC)
;
_olex2_submission_special_instructions 'No special instructions were received'
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'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.0144(2) 0.31585(8) 0.66218(19) 0.0281(6) Uani 1 1 d . . . . .
C2 C 0.0566(2) 0.29156(8) 0.5396(2) 0.0300(7) Uani 1 1 d . . . . .
C3 C 0.1568(2) 0.32622(8) 0.6327(2) 0.0286(6) Uani 1 1 d . . . . .
C4 C 0.2468(2) 0.34549(9) 0.6571(2) 0.0323(7) Uani 1 1 d . . . . .
C5 C 0.3210(2) 0.34032(10) 0.6147(3) 0.0465(9) Uani 1 1 d . . . . .
H5 H 0.317750 0.323216 0.566218 0.056 Uiso 1 1 calc R . . . .
C6 C 0.4000(2) 0.36088(11) 0.6452(3) 0.0560(11) Uani 1 1 d . . . . .
H6 H 0.451987 0.357807 0.617493 0.067 Uiso 1 1 calc R . . . .
C7 C 0.4042(2) 0.38579(10) 0.7154(3) 0.0487(10) Uani 1 1 d . . . . .
H7 H 0.458409 0.399841 0.736504 0.058 Uiso 1 1 calc R . . . .
C8 C 0.3267(2) 0.38989(9) 0.7549(2) 0.0339(7) Uani 1 1 d . . . . .
C9 C 0.3191(2) 0.41555(8) 0.8289(2) 0.0318(7) Uani 1 1 d . . . . .
C10 C 0.3896(2) 0.43815(9) 0.8705(2) 0.0425(8) Uani 1 1 d . . . . .
H10 H 0.447127 0.438032 0.851313 0.051 Uiso 1 1 calc R . . . .
C11 C 0.3758(2) 0.46105(10) 0.9405(2) 0.0448(9) Uani 1 1 d . . . . .
H11 H 0.423877 0.476599 0.970313 0.054 Uiso 1 1 calc R . . . .
C12 C 0.2913(2) 0.46106(10) 0.9665(2) 0.0442(9) Uani 1 1 d . . . . .
H12 H 0.279996 0.476770 1.013898 0.053 Uiso 1 1 calc R . . . .
C13 C 0.2239(2) 0.43779(9) 0.9221(2) 0.0392(8) Uani 1 1 d . . . . .
H13 H 0.165651 0.437864 0.939637 0.047 Uiso 1 1 calc R . . . .
C14 C 0.0218(2) 0.43227(9) 0.6679(2) 0.0356(7) Uani 1 1 d . . . . .
C15 C -0.1170(2) 0.45269(9) 0.6913(2) 0.0355(7) Uani 1 1 d . . . . .
C16 C -0.02933(19) 0.41704(8) 0.79227(19) 0.0289(7) Uani 1 1 d . . . . .
C17 C -0.0132(2) 0.39669(9) 0.87683(19) 0.0299(7) Uani 1 1 d . . . . .
C18 C -0.0644(2) 0.40232(10) 0.9423(2) 0.0366(7) Uani 1 1 d . . . . .
H18 H -0.114718 0.420039 0.935406 0.044 Uiso 1 1 calc R . . . .
C19 C -0.0400(2) 0.38137(10) 1.0177(2) 0.0415(8) Uani 1 1 d . . . . .
H19 H -0.073488 0.384891 1.063899 0.050 Uiso 1 1 calc R . . . .
C20 C 0.0325(2) 0.35539(10) 1.0268(2) 0.0379(8) Uani 1 1 d . . . . .
H20 H 0.049010 0.340867 1.078626 0.045 Uiso 1 1 calc R . . . .
C21 C 0.0808(2) 0.35087(9) 0.9585(2) 0.0308(7) Uani 1 1 d . . . . .
C22 C 0.1615(2) 0.32451(8) 0.9584(2) 0.0304(7) Uani 1 1 d . . . . .
C23 C 0.1928(2) 0.29855(9) 1.0245(2) 0.0367(7) Uani 1 1 d . . . . .
H23 H 0.163428 0.297241 1.073978 0.044 Uiso 1 1 calc R . . . .
C24 C 0.2666(2) 0.27459(10) 1.0186(2) 0.0427(8) Uani 1 1 d . . . . .
H24 H 0.288962 0.256694 1.063617 0.051 Uiso 1 1 calc R . . . .
C25 C 0.3072(2) 0.27719(10) 0.9456(2) 0.0421(8) Uani 1 1 d . . . . .
H25 H 0.357986 0.260912 0.939477 0.050 Uiso 1 1 calc R . . . .
C26 C 0.2737(2) 0.30337(9) 0.8825(2) 0.0381(8) Uani 1 1 d . . . . .
H26 H 0.302445 0.304891 0.832723 0.046 Uiso 1 1 calc R . . . .
Co1 Co 0.14324(3) 0.37076(2) 0.79367(3) 0.02574(10) Uani 1 1 d . . . . .
N1 N 0.09763(15) 0.33189(7) 0.68798(16) 0.0267(5) Uani 1 1 d . . . . .
N2 N -0.00909(16) 0.29594(7) 0.58854(15) 0.0280(5) Uani 1 1 d . . . . .
N3 N 0.14249(17) 0.30652(7) 0.55956(16) 0.0305(6) Uani 1 1 d . . . . .
N4 N 0.25080(16) 0.36941(7) 0.72504(17) 0.0287(5) Uani 1 1 d . . . . .
N5 N 0.23666(16) 0.41510(7) 0.85535(17) 0.0302(6) Uani 1 1 d . . . . .
N6 N -0.04861(17) 0.32127(8) 0.71291(17) 0.0354(6) Uani 1 1 d . . . . .
H6A H -0.103874 0.311835 0.697515 0.042 Uiso 1 1 calc R . . . .
H6B H -0.034912 0.334272 0.761755 0.042 Uiso 1 1 calc R . . . .
N7 N 0.03765(18) 0.27160(7) 0.46647(17) 0.0363(6) Uani 1 1 d . . . . .
H7A H -0.017019 0.261571 0.450898 0.044 Uiso 1 1 calc R . . . .
H7B H 0.079712 0.268366 0.433424 0.044 Uiso 1 1 calc R . . . .
N8 N 0.03850(15) 0.41351(7) 0.74513(16) 0.0272(5) Uani 1 1 d . . . . .
N9 N -0.05510(17) 0.45168(8) 0.63790(18) 0.0371(6) Uani 1 1 d . . . . .
N10 N -0.10722(17) 0.43595(8) 0.77071(17) 0.0334(6) Uani 1 1 d . . . . .
N11 N 0.05769(16) 0.37129(7) 0.88540(16) 0.0273(5) Uani 1 1 d . . . . .
N12 N 0.20200(17) 0.32719(7) 0.88708(16) 0.0306(6) Uani 1 1 d . . . . .
N13 N 0.0863(2) 0.43138(10) 0.6185(2) 0.0583(9) Uani 1 1 d . . . . .
H13A H 0.077626 0.443277 0.568052 0.070 Uiso 1 1 calc R . . . .
H13B H 0.137760 0.418899 0.636121 0.070 Uiso 1 1 calc R . . . .
N14 N -0.19459(19) 0.47149(9) 0.6647(2) 0.0504(8) Uani 1 1 d . . . . .
H14A H -0.203926 0.482731 0.613523 0.061 Uiso 1 1 calc R . . . .
H14B H -0.236725 0.472723 0.698141 0.061 Uiso 1 1 calc R . . . .
C1A C 0.5729(5) 0.2261(4) 0.4888(5) 0.211(6) Uani 1 1 d . . . . .
H1AA H 0.551785 0.207810 0.530050 0.317 Uiso 1 1 calc GR . . . .
H1AB H 0.639024 0.223943 0.492721 0.317 Uiso 1 1 calc GR . . . .
H1AC H 0.543901 0.219257 0.430394 0.317 Uiso 1 1 calc GR . . . .
C2A C 0.5488(4) 0.2668(3) 0.5086(4) 0.0930(18) Uani 1 1 d . . . . .
N1A N 0.5161(4) 0.29720(15) 0.5289(3) 0.0976(15) Uani 1 1 d . . . . .
C27 C 0.7501(2) 0.33237(9) 0.5268(2) 0.0335(7) Uani 1 1 d . . . . .
C28 C 0.7017(2) 0.36424(9) 0.6380(2) 0.0338(7) Uani 1 1 d . . . . .
C29 C 0.6533(2) 0.38458(8) 0.5027(2) 0.0289(6) Uani 1 1 d . . . . .
C30 C 0.60440(19) 0.41269(8) 0.4389(2) 0.0298(7) Uani 1 1 d . . . . .
C31 C 0.5419(2) 0.44091(9) 0.4572(2) 0.0386(8) Uani 1 1 d . . . . .
H31 H 0.528190 0.444087 0.513856 0.046 Uiso 1 1 calc R . . . .
C32 C 0.5004(2) 0.46429(9) 0.3896(2) 0.0397(8) Uani 1 1 d . . . . .
H32 H 0.457017 0.483746 0.399663 0.048 Uiso 1 1 calc R . . . .
C33 C 0.5218(2) 0.45948(9) 0.3077(2) 0.0345(7) Uani 1 1 d . . . . .
H33 H 0.493620 0.475580 0.261517 0.041 Uiso 1 1 calc R . . . .
C34 C 0.58503(19) 0.43073(8) 0.2940(2) 0.0291(7) Uani 1 1 d . . . . .
C35 C 0.6139(2) 0.42186(8) 0.2105(2) 0.0318(7) Uani 1 1 d . . . . .
C36 C 0.5828(2) 0.44234(10) 0.1355(2) 0.0453(9) Uani 1 1 d . . . . .
H36 H 0.540319 0.463423 0.135567 0.054 Uiso 1 1 calc R . . . .
C37 C 0.6139(3) 0.43183(11) 0.0606(3) 0.0570(11) Uani 1 1 d . . . . .
H37 H 0.593194 0.445765 0.008737 0.068 Uiso 1 1 calc R . . . .
C38 C 0.6753(3) 0.40104(11) 0.0608(2) 0.0546(11) Uani 1 1 d . . . . .
H38 H 0.697773 0.393523 0.009801 0.066 Uiso 1 1 calc R . . . .
C39 C 0.7029(2) 0.38160(10) 0.1374(2) 0.0441(9) Uani 1 1 d . . . . .
H39 H 0.744680 0.360229 0.137939 0.053 Uiso 1 1 calc R . . . .
C40 C 0.8950(2) 0.40838(10) 0.4092(2) 0.0423(8) Uani 1 1 d . . . . .
C41 C 1.0320(2) 0.38246(10) 0.3952(2) 0.0406(8) Uani 1 1 d . . . . .
C42 C 0.9050(2) 0.35324(9) 0.3302(2) 0.0336(7) Uani 1 1 d . . . . .
C43 C 0.8593(2) 0.32070(9) 0.2766(2) 0.0313(7) Uani 1 1 d . . . . .
C44 C 0.9023(2) 0.29712(10) 0.2234(2) 0.0411(8) Uani 1 1 d . . . . .
H44 H 0.964907 0.300466 0.219464 0.049 Uiso 1 1 calc R . . . .
C45 C 0.8502(3) 0.26842(10) 0.1759(2) 0.0459(9) Uani 1 1 d . . . . .
H45 H 0.876703 0.252244 0.136929 0.055 Uiso 1 1 calc R . . . .
C46 C 0.7599(3) 0.26299(10) 0.1846(2) 0.0456(9) Uani 1 1 d . . . . .
H46 H 0.724725 0.242779 0.153014 0.055 Uiso 1 1 calc R . . . .
C47 C 0.7218(2) 0.28754(9) 0.2400(2) 0.0345(7) Uani 1 1 d . . . . .
C48 C 0.6262(2) 0.28612(9) 0.2547(2) 0.0368(7) Uani 1 1 d . . . . .
C49 C 0.5667(3) 0.25577(10) 0.2261(2) 0.0466(9) Uani 1 1 d . . . . .
H49 H 0.586473 0.233527 0.196701 0.056 Uiso 1 1 calc R . . . .
C50 C 0.4775(3) 0.25841(12) 0.2413(3) 0.0551(10) Uani 1 1 d . . . . .
H50 H 0.435463 0.237914 0.221726 0.066 Uiso 1 1 calc R . . . .
C51 C 0.4500(3) 0.29035(12) 0.2842(3) 0.0546(10) Uani 1 1 d . . . . .
H51 H 0.388866 0.292755 0.294030 0.065 Uiso 1 1 calc R . . . .
C52 C 0.5141(2) 0.31918(11) 0.3130(3) 0.0484(9) Uani 1 1 d . . . . .
H52 H 0.496110 0.340896 0.345168 0.058 Uiso 1 1 calc R . . . .
Co2 Co 0.70642(3) 0.36209(2) 0.33456(3) 0.02729(11) Uani 1 1 d . . . . .
N15 N 0.70150(16) 0.35656(7) 0.46852(16) 0.0294(6) Uani 1 1 d . . . . .
N16 N 0.75480(18) 0.33571(7) 0.61194(17) 0.0352(6) Uani 1 1 d . . . . .
N17 N 0.64818(17) 0.38967(7) 0.58451(17) 0.0335(6) Uani 1 1 d . . . . .
N18 N 0.62414(16) 0.40803(7) 0.35938(16) 0.0276(5) Uani 1 1 d . . . . .
N19 N 0.67390(17) 0.39124(7) 0.21116(17) 0.0327(6) Uani 1 1 d . . . . .
N20 N 0.7977(2) 0.30334(8) 0.49655(18) 0.0469(8) Uani 1 1 d . . . . .
H20A H 0.830865 0.287109 0.532459 0.056 Uiso 1 1 calc R . . . .
H20B H 0.795877 0.300458 0.440684 0.056 Uiso 1 1 calc R . . . .
N21 N 0.7008(2) 0.36800(8) 0.72156(18) 0.0443(7) Uani 1 1 d . . . . .
H21A H 0.734168 0.352148 0.758148 0.053 Uiso 1 1 calc R . . . .
H21B H 0.666731 0.386366 0.740580 0.053 Uiso 1 1 calc R . . . .
N22 N 0.84941(17) 0.37958(7) 0.36110(17) 0.0344(6) Uani 1 1 d . . . . .
N23 N 0.98633(18) 0.41103(9) 0.42844(19) 0.0458(7) Uani 1 1 d . . . . .
N24 N 0.99447(17) 0.35293(8) 0.34288(18) 0.0380(6) Uani 1 1 d . . . . .
N25 N 0.77163(16) 0.31623(7) 0.28422(16) 0.0276(5) Uani 1 1 d . . . . .
N26 N 0.60008(17) 0.31789(8) 0.29779(18) 0.0366(6) Uani 1 1 d . . . . .
N27 N 0.8470(2) 0.43632(10) 0.4417(2) 0.0661(11) Uani 1 1 d . . . . .
H27A H 0.787180 0.435632 0.431475 0.079 Uiso 1 1 calc R . . . .
H27B H 0.875003 0.455509 0.473336 0.079 Uiso 1 1 calc R . . . .
N28 N 1.12302(19) 0.38225(10) 0.4126(2) 0.0534(8) Uani 1 1 d . . . . .
H28A H 1.151744 0.400846 0.445532 0.064 Uiso 1 1 calc R . . . .
H28B H 1.154061 0.363513 0.390991 0.064 Uiso 1 1 calc R . . . .
Cl1 Cl 0.17118(5) 0.21795(2) 0.76934(5) 0.03859(19) Uani 1 1 d . . . . .
O1 O 0.12400(19) 0.19019(9) 0.70939(17) 0.0695(9) Uani 1 1 d . . . . .
O2 O 0.10876(17) 0.24484(7) 0.79899(19) 0.0579(7) Uani 1 1 d . . . . .
O3 O 0.23745(16) 0.23986(8) 0.73092(16) 0.0500(6) Uani 1 1 d . . . . .
O4 O 0.21569(18) 0.19602(8) 0.84289(19) 0.0643(8) Uani 1 1 d . . . . .
Cl2 Cl 0.29110(8) 0.46818(3) 0.55524(7) 0.0622(3) Uani 1 1 d . . . . .
O5A O 0.3933(4) 0.45659(16) 0.5680(5) 0.067(2) Uani 0.5 1 d . . P A 1
O5B O 0.3422(9) 0.4740(3) 0.4978(7) 0.143(5) Uani 0.5 1 d . . P A 2
O6A O 0.2849(6) 0.5032(3) 0.5115(6) 0.109(3) Uani 0.5 1 d . . P A 1
O6B O 0.1906(5) 0.4776(2) 0.4957(4) 0.089(2) Uani 0.5 1 d . . P A 2
O7A O 0.2891(10) 0.4744(4) 0.6455(8) 0.106(5) Uani 0.5 1 d . . P A 1
O7B O 0.2842(7) 0.4930(4) 0.6199(7) 0.090(4) Uani 0.5 1 d . . P A 2
O8A O 0.2657(9) 0.4302(3) 0.5663(11) 0.154(7) Uani 0.5 1 d . . P A 2
O8B O 0.2444(7) 0.4332(3) 0.5396(7) 0.092(5) Uani 0.5 1 d . . P A 1
Cl3 Cl 0.80719(6) 0.20189(2) 0.40351(6) 0.0421(2) Uani 1 1 d . . . . .
O9A O 0.8105(6) 0.1948(2) 0.4851(5) 0.0478(18) Uani 0.5 1 d . . P B 1
O9B O 0.7813(7) 0.1765(2) 0.4793(6) 0.074(3) Uani 0.5 1 d . . P B 2
O10A O 0.8394(13) 0.1744(7) 0.3458(17) 0.037(3) Uani 0.5 1 d . . P B 1
O10B O 0.8484(15) 0.1722(7) 0.3605(17) 0.053(6) Uani 0.5 1 d . . P B 2
O11A O 0.7294(10) 0.2221(4) 0.3712(9) 0.094(5) Uani 0.5 1 d . . P B 1
O11B O 0.7163(8) 0.2077(3) 0.3550(9) 0.052(3) Uani 0.5 1 d . . P B 2
O12A O 0.8574(4) 0.23962(16) 0.3887(4) 0.0395(14) Uani 0.5 1 d . . P B 1
O12B O 0.8748(6) 0.2259(3) 0.4474(8) 0.145(5) Uani 0.5 1 d . . P B 2
Cl4 Cl 0.64243(5) 0.46522(2) 0.83830(5) 0.03027(17) Uani 1 1 d . . . . .
O13 O 0.57786(13) 0.48783(6) 0.87796(14) 0.0311(5) Uani 1 1 d . . . . .
O14A O 0.6026(12) 0.4311(5) 0.8016(10) 0.126(7) Uani 0.5 1 d . . P C 1
O14B O 0.6081(9) 0.4241(3) 0.8325(8) 0.0377(18) Uani 0.5 1 d . . P C 2
O15A O 0.6661(14) 0.4910(5) 0.7713(12) 0.089(6) Uani 0.5 1 d . . P C 1
O15B O 0.6467(14) 0.4765(5) 0.7534(11) 0.060(4) Uani 0.5 1 d . . P C 2
O16A O 0.7220(13) 0.4572(6) 0.8968(13) 0.073(5) Uani 0.5 1 d . . P C 1
O16B O 0.7274(10) 0.4644(5) 0.8915(10) 0.040(3) Uani 0.5 1 d . . P C 2
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'
Cl Cl 0.1484 0.1585 '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'
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 C1 N1 124.3(3) . . ?
N6 C1 N1 117.5(3) . . ?
N6 C1 N2 118.2(3) . . ?
N2 C2 N3 124.6(3) . . ?
N7 C2 N2 118.5(3) . . ?
N7 C2 N3 116.9(3) . . ?
N1 C3 C4 115.3(3) . . ?
N3 C3 C4 117.6(3) . . ?
N3 C3 N1 127.1(3) . . ?
C5 C4 C3 125.1(3) . . ?
N4 C4 C3 113.4(3) . . ?
N4 C4 C5 121.5(3) . . ?
C6 C5 C4 117.9(3) . . ?
C7 C6 C5 120.7(3) . . ?
C6 C7 C8 118.5(3) . . ?
C7 C8 C9 125.5(3) . . ?
N4 C8 C7 120.0(3) . . ?
N4 C8 C9 114.5(3) . . ?
C10 C9 C8 123.6(3) . . ?
N5 C9 C8 114.9(3) . . ?
N5 C9 C10 121.4(3) . . ?
C9 C10 C11 119.2(3) . . ?
C12 C11 C10 119.3(3) . . ?
C13 C12 C11 118.4(3) . . ?
N5 C13 C12 122.9(3) . . ?
N9 C14 N8 124.8(3) . . ?
N13 C14 N8 117.7(3) . . ?
N13 C14 N9 117.5(3) . . ?
N9 C15 N10 125.5(3) . . ?
N14 C15 N9 117.6(3) . . ?
N14 C15 N10 116.9(3) . . ?
N8 C16 C17 115.0(3) . . ?
N10 C16 C17 117.8(3) . . ?
N10 C16 N8 127.2(3) . . ?
C18 C17 C16 124.9(3) . . ?
N11 C17 C16 113.4(2) . . ?
N11 C17 C18 121.6(3) . . ?
C19 C18 C17 117.8(3) . . ?
C20 C19 C18 120.7(3) . . ?
C19 C20 C21 118.7(3) . . ?
C20 C21 C22 125.3(3) . . ?
N11 C21 C20 120.8(3) . . ?
N11 C21 C22 113.9(3) . . ?
C23 C22 C21 123.5(3) . . ?
N12 C22 C21 114.9(3) . . ?
N12 C22 C23 121.6(3) . . ?
C24 C23 C22 119.9(3) . . ?
C23 C24 C25 118.5(3) . . ?
C26 C25 C24 119.2(3) . . ?
N12 C26 C25 123.4(3) . . ?
N1 Co1 N5 150.88(9) . . ?
N1 Co1 N8 90.43(9) . . ?
N1 Co1 N12 99.19(9) . . ?
N4 Co1 N1 76.07(9) . . ?
N4 Co1 N5 75.70(9) . . ?
N4 Co1 N8 113.80(9) . . ?
N4 Co1 N11 167.47(10) . . ?
N4 Co1 N12 94.31(10) . . ?
N5 Co1 N8 94.46(9) . . ?
N11 Co1 N1 113.04(9) . . ?
N11 Co1 N5 95.96(9) . . ?
N11 Co1 N8 75.72(9) . . ?
N11 Co1 N12 76.10(9) . . ?
N12 Co1 N5 89.90(9) . . ?
N12 Co1 N8 151.77(9) . . ?
C1 N1 Co1 129.90(19) . . ?
C3 N1 C1 114.2(2) . . ?
C3 N1 Co1 115.33(18) . . ?
C1 N2 C2 115.8(2) . . ?
C3 N3 C2 114.0(2) . . ?
C4 N4 C8 121.4(3) . . ?
C4 N4 Co1 119.40(19) . . ?
C8 N4 Co1 118.9(2) . . ?
C9 N5 Co1 114.82(19) . . ?
C13 N5 C9 118.7(3) . . ?
C13 N5 Co1 125.9(2) . . ?
C14 N8 Co1 130.16(19) . . ?
C16 N8 C14 113.7(2) . . ?
C16 N8 Co1 115.07(19) . . ?
C15 N9 C14 115.1(3) . . ?
C16 N10 C15 113.6(2) . . ?
C17 N11 Co1 119.5(2) . . ?
C21 N11 C17 120.3(3) . . ?
C21 N11 Co1 119.4(2) . . ?
C22 N12 Co1 115.0(2) . . ?
C26 N12 C22 117.5(3) . . ?
C26 N12 Co1 127.5(2) . . ?
N1A C2A C1A 168.7(7) . . ?
N16 C27 N15 124.7(3) . . ?
N16 C27 N20 118.1(3) . . ?
N20 C27 N15 117.1(3) . . ?
N16 C28 N17 124.9(3) . . ?
N21 C28 N16 117.9(3) . . ?
N21 C28 N17 117.2(3) . . ?
N15 C29 C30 114.4(3) . . ?
N17 C29 C30 118.8(3) . . ?
N17 C29 N15 126.8(3) . . ?
C31 C30 C29 124.7(3) . . ?
N18 C30 C29 113.7(2) . . ?
N18 C30 C31 121.6(3) . . ?
C32 C31 C30 117.4(3) . . ?
C33 C32 C31 120.5(3) . . ?
C32 C33 C34 119.0(3) . . ?
C33 C34 C35 125.2(3) . . ?
N18 C34 C33 120.2(3) . . ?
N18 C34 C35 114.6(2) . . ?
C36 C35 C34 123.6(3) . . ?
N19 C35 C34 115.3(3) . . ?
N19 C35 C36 121.1(3) . . ?
C37 C36 C35 119.3(3) . . ?
C36 C37 C38 120.1(3) . . ?
C39 C38 C37 117.8(3) . . ?
N19 C39 C38 123.4(3) . . ?
N22 C40 N23 125.2(3) . . ?
N27 C40 N22 118.1(3) . . ?
N27 C40 N23 116.7(3) . . ?
N23 C41 N24 125.5(3) . . ?
N23 C41 N28 119.1(3) . . ?
N28 C41 N24 115.4(3) . . ?
N22 C42 C43 115.8(3) . . ?
N24 C42 C43 116.5(3) . . ?
N24 C42 N22 127.7(3) . . ?
C44 C43 C42 123.7(3) . . ?
N25 C43 C42 113.7(3) . . ?
N25 C43 C44 122.7(3) . . ?
C43 C44 C45 117.1(3) . . ?
C44 C45 C46 120.8(3) . . ?
C45 C46 C47 118.8(3) . . ?
C46 C47 C48 125.3(3) . . ?
N25 C47 C46 120.5(3) . . ?
N25 C47 C48 114.2(3) . . ?
C49 C48 C47 123.9(3) . . ?
N26 C48 C47 114.3(3) . . ?
N26 C48 C49 121.8(3) . . ?
C48 C49 C50 118.7(3) . . ?
C51 C50 C49 120.2(3) . . ?
C50 C51 C52 117.9(4) . . ?
N26 C52 C51 123.2(3) . . ?
N15 Co2 N19 153.07(9) . . ?
N15 Co2 N22 90.92(10) . . ?
N15 Co2 N26 93.91(10) . . ?
N18 Co2 N15 76.35(9) . . ?
N18 Co2 N19 76.76(9) . . ?
N18 Co2 N22 110.75(9) . . ?
N18 Co2 N26 97.71(10) . . ?
N19 Co2 N22 97.22(10) . . ?
N19 Co2 N26 91.07(10) . . ?
N25 Co2 N15 114.09(9) . . ?
N25 Co2 N18 167.64(10) . . ?
N25 Co2 N19 92.78(9) . . ?
N25 Co2 N22 76.73(9) . . ?
N25 Co2 N26 75.63(10) . . ?
N26 Co2 N22 151.47(10) . . ?
C27 N15 Co2 128.9(2) . . ?
C29 N15 C27 114.5(3) . . ?
C29 N15 Co2 115.85(19) . . ?
C27 N16 C28 115.1(3) . . ?
C29 N17 C28 113.9(2) . . ?
C30 N18 C34 121.2(2) . . ?
C30 N18 Co2 119.42(19) . . ?
C34 N18 Co2 119.1(2) . . ?
C35 N19 Co2 113.9(2) . . ?
C39 N19 C35 118.4(3) . . ?
C39 N19 Co2 127.6(2) . . ?
C40 N22 C42 113.0(3) . . ?
C40 N22 Co2 133.8(2) . . ?
C42 N22 Co2 112.8(2) . . ?
C41 N23 C40 115.0(3) . . ?
C42 N24 C41 113.5(3) . . ?
C43 N25 C47 120.2(3) . . ?
C43 N25 Co2 118.53(19) . . ?
C47 N25 Co2 119.0(2) . . ?
C48 N26 Co2 114.7(2) . . ?
C52 N26 C48 118.2(3) . . ?
C52 N26 Co2 127.2(2) . . ?
O1 Cl1 O3 110.88(15) . . ?
O1 Cl1 O4 108.16(18) . . ?
O2 Cl1 O1 110.56(18) . . ?
O2 Cl1 O3 109.67(15) . . ?
O2 Cl1 O4 107.68(18) . . ?
O3 Cl1 O4 109.82(16) . . ?
O5B Cl2 O6B 98.9(7) . . ?
O5B Cl2 O7B 124.4(6) . . ?
O5B Cl2 O8A 116.4(8) . . ?
O6A Cl2 O5A 105.7(4) . . ?
O6A Cl2 O7A 111.3(7) . . ?
O6A Cl2 O8B 131.3(7) . . ?
O7A Cl2 O5A 94.5(6) . . ?
O7B Cl2 O6B 98.1(5) . . ?
O7B Cl2 O8A 116.0(9) . . ?
O8A Cl2 O6B 90.4(6) . . ?
O8B Cl2 O5A 105.5(5) . . ?
O8B Cl2 O7A 102.4(7) . . ?
O9A Cl3 O10A 122.9(11) . . ?
O9A Cl3 O11A 111.0(8) . . ?
O9A Cl3 O12A 111.2(4) . . ?
O10A Cl3 O12A 103.0(8) . . ?
O10B Cl3 O9B 99.0(11) . . ?
O10B Cl3 O11B 106.5(11) . . ?
O11A Cl3 O10A 115.6(12) . . ?
O11A Cl3 O12A 86.3(6) . . ?
O11B Cl3 O9B 98.9(7) . . ?
O12B Cl3 O9B 100.7(7) . . ?
O12B Cl3 O10B 108.5(10) . . ?
O12B Cl3 O11B 136.3(6) . . ?
O13 Cl4 O14B 105.9(5) . . ?
O13 Cl4 O15A 104.6(7) . . ?
O14A Cl4 O13 110.4(7) . . ?
O14A Cl4 O15A 109.3(9) . . ?
O14A Cl4 O16A 112.3(10) . . ?
O15B Cl4 O13 113.7(8) . . ?
O15B Cl4 O14B 105.2(7) . . ?
O15B Cl4 O16B 113.9(11) . . ?
O16A Cl4 O13 111.6(8) . . ?
O16A Cl4 O15A 108.3(12) . . ?
O16B Cl4 O13 110.6(6) . . ?
O16B Cl4 O14B 106.9(9) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.354(4) . ?
C1 N2 1.337(4) . ?
C1 N6 1.335(4) . ?
C2 N2 1.343(4) . ?
C2 N3 1.364(4) . ?
C2 N7 1.325(4) . ?
C3 C4 1.484(4) . ?
C3 N1 1.344(4) . ?
C3 N3 1.316(4) . ?
C4 C5 1.387(4) . ?
C4 N4 1.331(4) . ?
C5 C6 1.385(5) . ?
C6 C7 1.380(5) . ?
C7 C8 1.399(4) . ?
C8 C9 1.467(4) . ?
C8 N4 1.344(4) . ?
C9 C10 1.377(4) . ?
C9 N5 1.354(4) . ?
C10 C11 1.385(5) . ?
C11 C12 1.381(5) . ?
C12 C13 1.375(4) . ?
C13 N5 1.334(4) . ?
C14 N8 1.356(4) . ?
C14 N9 1.339(4) . ?
C14 N13 1.326(4) . ?
C15 N9 1.339(4) . ?
C15 N10 1.357(4) . ?
C15 N14 1.327(4) . ?
C16 C17 1.482(4) . ?
C16 N8 1.347(3) . ?
C16 N10 1.320(4) . ?
C17 C18 1.385(4) . ?
C17 N11 1.349(4) . ?
C18 C19 1.379(5) . ?
C19 C20 1.378(5) . ?
C20 C21 1.390(4) . ?
C21 C22 1.493(4) . ?
C21 N11 1.338(4) . ?
C22 C23 1.382(4) . ?
C22 N12 1.356(4) . ?
C23 C24 1.377(5) . ?
C24 C25 1.380(5) . ?
C25 C26 1.363(5) . ?
C26 N12 1.345(4) . ?
Co1 N1 2.141(2) . ?
Co1 N4 2.065(2) . ?
Co1 N5 2.164(2) . ?
Co1 N8 2.171(2) . ?
Co1 N11 2.067(2) . ?
Co1 N12 2.162(3) . ?
C1A C2A 1.462(11) . ?
C2A N1A 1.195(8) . ?
C27 N15 1.350(4) . ?
C27 N16 1.334(4) . ?
C27 N20 1.337(4) . ?
C28 N16 1.347(4) . ?
C28 N17 1.367(4) . ?
C28 N21 1.322(4) . ?
C29 C30 1.484(4) . ?
C29 N15 1.345(3) . ?
C29 N17 1.312(4) . ?
C30 C31 1.390(4) . ?
C30 N18 1.337(4) . ?
C31 C32 1.389(5) . ?
C32 C33 1.383(4) . ?
C33 C34 1.390(4) . ?
C34 C35 1.475(4) . ?
C34 N18 1.339(4) . ?
C35 C36 1.383(4) . ?
C35 N19 1.362(4) . ?
C36 C37 1.377(5) . ?
C37 C38 1.381(5) . ?
C38 C39 1.376(5) . ?
C39 N19 1.339(4) . ?
C40 N22 1.346(4) . ?
C40 N23 1.349(4) . ?
C40 N27 1.329(4) . ?
C41 N23 1.330(4) . ?
C41 N24 1.355(4) . ?
C41 N28 1.340(4) . ?
C42 C43 1.481(4) . ?
C42 N22 1.353(4) . ?
C42 N24 1.315(4) . ?
C43 C44 1.381(4) . ?
C43 N25 1.337(4) . ?
C44 C45 1.382(5) . ?
C45 C46 1.384(5) . ?
C46 C47 1.385(4) . ?
C47 C48 1.477(5) . ?
C47 N25 1.344(4) . ?
C48 C49 1.381(4) . ?
C48 N26 1.354(4) . ?
C49 C50 1.388(5) . ?
C50 C51 1.365(5) . ?
C51 C52 1.386(5) . ?
C52 N26 1.339(4) . ?
Co2 N15 2.127(3) . ?
Co2 N18 2.047(2) . ?
Co2 N19 2.161(3) . ?
Co2 N22 2.185(3) . ?
Co2 N25 2.046(2) . ?
Co2 N26 2.184(3) . ?
Cl1 O1 1.432(3) . ?
Cl1 O2 1.426(2) . ?
Cl1 O3 1.437(2) . ?
Cl1 O4 1.444(3) . ?
Cl2 O5A 1.552(6) . ?
Cl2 O5B 1.284(6) . ?
Cl2 O6A 1.359(7) . ?
Cl2 O6B 1.668(7) . ?
Cl2 O7A 1.439(13) . ?
Cl2 O7B 1.332(10) . ?
Cl2 O8A 1.350(11) . ?
Cl2 O8B 1.370(9) . ?
Cl3 O9A 1.298(7) . ?
Cl3 O9B 1.562(8) . ?
Cl3 O10A 1.43(2) . ?
Cl3 O10B 1.40(2) . ?
Cl3 O11A 1.371(13) . ?
Cl3 O11B 1.460(12) . ?
Cl3 O12A 1.509(6) . ?
Cl3 O12B 1.388(8) . ?
Cl4 O13 1.4411(19) . ?
Cl4 O14A 1.376(16) . ?
Cl4 O14B 1.472(11) . ?
Cl4 O15A 1.45(2) . ?
Cl4 O15B 1.399(18) . ?
Cl4 O16A 1.408(19) . ?
Cl4 O16B 1.404(14) . ?
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 0.000 0.000 0.000 9.0 2.5 ?
2 0.000 0.000 0.500 764.2 161.3 ?
3 0.000 0.500 0.000 764.2 161.3 ?
4 0.000 0.500 0.500 9.0 2.5 ?
