#------------------------------------------------------------------------------
#$Date: 2023-05-30 01:54:49 +0300 (Tue, 30 May 2023) $
#$Revision: 284054 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/31/7713190.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_7713190
loop_
_publ_author_name
'Mondal, Partha Pratim Pratim'
'Seal, Nilanjan'
'Singh, Manpreet'
'Neogi, Subhadip'
_publ_section_title
;
 Carboxamide functionality grafted entangled Co(II) framework as unique
 hydrogen-bond-donor catalyst in solvent-free tandem
 deacetalization-Knoevenagel condensation with pore-fitting-mediated
 size-selectivity
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT01053H
_journal_year                    2023
_chemical_formula_moiety         'C25 H18 Co N4 O5, C3 H7 N O'
_chemical_formula_sum            'C28 H25 Co N5 O6'
_chemical_formula_weight         586.474
_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'
_symmetry_Int_Tables_number      14
_audit_creation_date             2023-05-03
_audit_creation_method
;
Olex2 1.5-dev
(compiled 2023.03.24 svn.rc9df729e for OlexSys, GUI svn.r6758)
;
_audit_update_record
;
2023-05-25 deposited with the CCDC.	2023-05-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.579(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.7124(4)
_cell_length_b                   21.0705(9)
_cell_length_c                   12.0672(4)
_cell_measurement_reflns_used    5198
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      31.2420
_cell_measurement_theta_min      2.8470
_cell_volume                     2685.78(18)
_computing_cell_refinement       'CrysAlisPro 1.171.39.35c (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.35c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.35c (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5-dev (Bourhis et al., 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.9975
_diffrn_measured_fraction_theta_max 0.9975
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     18.00 113.10   0.30   15.00    --   29.89  54.00-150.00  317
  2  ω    -67.00  52.10   0.30   15.00    --   29.89  54.00 -30.00  397
  3  ω     93.00 118.20   0.30   15.00    --   29.89  54.00 -30.00   84
  4  ω    -69.00  -6.00   0.30   15.00    --   29.89  54.00-150.00  210
;
_diffrn_measurement_device       'two-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Mini (ROW)'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0346
_diffrn_reflns_av_unetI/netI     0.0507
_diffrn_reflns_Laue_measured_fraction_full 0.9975
_diffrn_reflns_Laue_measured_fraction_max 0.9975
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            20283
_diffrn_reflns_point_group_measured_fraction_full 0.9975
_diffrn_reflns_point_group_measured_fraction_max 0.9975
_diffrn_reflns_theta_full        24.9991
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.55
_exptl_absorpt_coefficient_mu    0.691
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.79852
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.35c (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.450
_exptl_crystal_description       needle
_exptl_crystal_F_000             1214.289
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.2005
_refine_diff_density_min         -0.5783
_refine_diff_density_rms         0.0857
_refine_ls_d_res_high            0.8409
_refine_ls_d_res_low             7.9988
_refine_ls_goodness_of_fit_ref   1.0528
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    56
_refine_ls_number_parameters     410
_refine_ls_number_reflns         4720
_refine_ls_number_restraints     82
_refine_ls_restrained_S_all      1.0429
_refine_ls_R_factor_all          0.0566
_refine_ls_R_factor_gt           0.0497
_refine_ls_shift/su_max          0.0008
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0811P)²+2.2767P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1290
_refine_ls_wR_factor_ref         0.1382
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              12
_reflns_limit_h_min              -12
_reflns_limit_k_max              24
_reflns_limit_k_min              0
_reflns_limit_l_max              14
_reflns_limit_l_min              0
_reflns_number_gt                4119
_reflns_number_total             4720
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d3dt01053h2.cif
_cod_data_source_block           CSMCRI-MOF-25
_cod_original_cell_volume        2685.78(17)
_cod_database_code               7713190
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 N00Z-C011 \\sim N0-C1
 with sigma of 0.02
 N00Z-C012 \\sim N0-C2
 with sigma of 0.02
 N00Z-C014 \\sim N0-C0
 with sigma of 0.02
 O013-C014 \\sim O0-C0
 with sigma of 0.02
 N00Z-O013 \\sim N0-O0
 with sigma of 0.04
 C011-C012 \\sim C1-C2
 with sigma of 0.04
 C011-C014 \\sim C1-C0
 with sigma of 0.04
 C012-C014 \\sim C2-C0
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
C2 \\sim C014: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002 within 2A
C1 \\sim C011: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002 within 2A
C012 \\sim C0: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002 within 2A
4. Rigid body (RIGU) restrains
 O0, C0, N0, C1, C2
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O013, N00Z, C011, C012, C014
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Fixed Sof: N00Z(0.6) C011(0.6) H01a(0.6) H01b(0.6) H01c(0.6) C012(0.6)
 H01d(0.6) H01e(0.6) H01f(0.6) O013(0.6) C014(0.6) H014(0.6) C0(0.4) H0(0.4)
 N0(0.4) C1(0.4) H1a(0.4) H1b(0.4) H1c(0.4) C2(0.4) H2a(0.4) H2b(0.4) H2c(0.4)
 O0(0.4)
6.a Aromatic/amide H refined with riding coordinates:
 N009(H009), N00A(H00A), C00D(H00D), C00E(H00E), C00H(H00H), C00I(H00I),
 C00J(H00J), C00K(H00K), C00M(H00M), C00N(H00N), C00P(H00P), C00R(H00R),
 C00U(H00U), C00V(H00V), C00W(H00W), C00X(H00X), C00Y(H00Y), C010(H010),
 C014(H014), C0(H0)
6.b Idealised Me refined as rotating group:
 C011(H01a,H01b,H01c), C012(H01d,H01e,H01f), C1(H1a,H1b,H1c), C2(H2a,H2b,H2c)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 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_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_group
Co01 Co -0.07100(3) 0.444186(16) 0.09714(3) 0.02188(15) Uani 1.000000 . . . .
O002 O 0.08400(17) 0.46112(10) -0.10733(15) 0.0291(4) Uani 1.000000 . . . .
O003 O 0.04713(17) 0.39194(9) 0.02307(15) 0.0293(4) Uani 1.000000 . . . .
O004 O 0.82033(19) 0.12451(10) -0.34872(17) 0.0358(5) Uani 1.000000 . . . .
O005 O 0.48677(18) 0.41937(10) 0.55064(16) 0.0371(5) Uani 1.000000 . . . .
O006 O 0.7515(2) 0.05027(9) -0.2442(2) 0.0378(5) Uani 1.000000 . . . .
N007 N 0.0652(2) 0.45049(10) 0.24734(18) 0.0242(5) Uani 1.000000 . . . .
N008 N 0.7822(2) 0.45114(11) 0.95023(19) 0.0271(5) Uani 1.000000 . . . .
N009 N 0.4662(2) 0.48363(11) 0.70113(19) 0.0299(5) Uani 1.000000 . . . .
H009 H 0.4174(2) 0.51245(11) 0.72088(19) 0.0359(6) Uiso 1.000000 R . . .
N00A N 0.3084(2) 0.48047(11) 0.55271(19) 0.0301(5) Uani 1.000000 . . . .
H00A H 0.2760(2) 0.50600(11) 0.59573(19) 0.0361(6) Uiso 1.000000 R . . .
C00B C 0.5737(2) 0.47027(13) 0.7787(2) 0.0264(6) Uani 1.000000 . . . .
C00C C 0.4265(2) 0.45709(15) 0.5966(2) 0.0267(6) Uani 1.000000 . . . .
C00D C 0.0434(3) 0.49380(14) 0.3245(2) 0.0308(6) Uani 1.000000 . . . .
H00D H -0.0299(3) 0.51807(14) 0.3094(2) 0.0370(7) Uiso 1.000000 R . . .
C00E C 0.2606(3) 0.42492(14) 0.3690(2) 0.0288(6) Uani 1.000000 . . . .
H00E H 0.3349(3) 0.40126(14) 0.3811(2) 0.0345(7) Uiso 1.000000 R . . .
C00F C 0.1947(2) 0.36328(13) -0.0937(2) 0.0289(6) Uani 1.000000 . . . .
C00G C 0.2342(2) 0.46866(13) 0.4487(2) 0.0268(6) Uani 1.000000 . . . .
C00H C 0.6723(3) 0.43014(14) 0.7629(2) 0.0289(6) Uani 1.000000 . . . .
H00H H 0.6704(3) 0.40869(14) 0.6952(2) 0.0347(7) Uiso 1.000000 R . . .
C00I C 0.1234(3) 0.50385(14) 0.4237(2) 0.0303(6) Uani 1.000000 . . . .
H00I H 0.1037(3) 0.53413(14) 0.4741(2) 0.0364(7) Uiso 1.000000 R . . .
C00J C 0.5829(3) 0.50052(15) 0.8833(2) 0.0321(6) Uani 1.000000 . . . .
H00J H 0.5196(3) 0.52812(15) 0.8971(2) 0.0386(8) Uiso 1.000000 R . . .
C00K C 0.6851(3) 0.48938(14) 0.9645(2) 0.0322(6) Uani 1.000000 . . . .
H00K H 0.6880(3) 0.50923(14) 1.0337(2) 0.0387(8) Uiso 1.000000 R . . .
C00L C 0.1014(2) 0.40912(13) -0.0576(2) 0.0251(6) Uani 1.000000 . . . .
C00M C 0.7735(3) 0.42275(13) 0.8498(2) 0.0292(6) Uani 1.000000 . . . .
H00M H 0.8395(3) 0.39639(13) 0.8378(2) 0.0351(7) Uiso 1.000000 R . . .
C00N C 0.1736(2) 0.41765(13) 0.2715(2) 0.0278(6) Uani 1.000000 . . . .
H00N H 0.1914(2) 0.38801(13) 0.2192(2) 0.0333(7) Uiso 1.000000 R . . .
C00O C 0.7493(3) 0.10540(14) -0.2820(2) 0.0300(6) Uani 1.000000 . . . .
C00P C 0.2624(3) 0.37969(15) -0.1782(3) 0.0394(7) Uani 1.000000 . . . .
H00P H 0.2475(3) 0.41855(15) -0.2145(3) 0.0473(9) Uiso 1.000000 R . . .
C00Q C 0.6554(3) 0.15215(14) -0.2493(2) 0.0319(6) Uani 1.000000 . . . .
C00R C 0.3519(3) 0.33866(15) -0.2088(3) 0.0421(8) Uani 1.000000 . . . .
H00R H 0.3964(3) 0.35068(15) -0.2653(3) 0.0505(9) Uiso 1.000000 R . . .
C00S C 0.4746(3) 0.23743(14) -0.1890(3) 0.0346(7) Uani 1.000000 . . . .
C00T C 0.3764(3) 0.28061(14) -0.1578(3) 0.0347(7) Uani 1.000000 . . . .
C00U C 0.2154(3) 0.30440(15) -0.0438(3) 0.0411(7) Uani 1.000000 . . . .
H00U H 0.1698(3) 0.29233(15) 0.0119(3) 0.0493(9) Uiso 1.000000 R . . .
C00V C 0.6144(3) 0.14767(14) -0.1459(2) 0.0343(7) Uani 1.000000 . . . .
H00V H 0.6457(3) 0.11537(14) -0.0965(2) 0.0412(8) Uiso 1.000000 R . . .
C00W C 0.5286(3) 0.19011(14) -0.1156(2) 0.0341(6) Uani 1.000000 . . . .
H00W H 0.5061(3) 0.18718(14) -0.0446(2) 0.0409(8) Uiso 1.000000 R . . .
C00X C 0.3037(3) 0.26302(15) -0.0760(3) 0.0418(8) Uani 1.000000 . . . .
H00X H 0.3149(3) 0.22310(15) -0.0430(3) 0.0502(9) Uiso 1.000000 R . . .
C00Y C 0.6048(3) 0.20011(17) -0.3218(3) 0.0482(9) Uani 1.000000 . . . .
H00Y H 0.6316(3) 0.20459(17) -0.3909(3) 0.0579(10) Uiso 1.000000 R . . .
N00Z N -0.0804(12) 0.2116(5) 0.0095(8) 0.0478(18) Uani 0.600000 D U P 1
C010 C 0.5152(3) 0.24133(18) -0.2929(3) 0.0514(9) Uani 1.000000 . . . .
H010 H 0.4811(3) 0.27239(18) -0.3439(3) 0.0617(11) Uiso 1.000000 R . . .
C011 C -0.1351(16) 0.2666(6) -0.0582(12) 0.062(2) Uani 0.600000 D U P 1
H01a H -0.072(2) 0.2847(18) -0.097(4) 0.094(3) Uiso 0.600000 GR . P 1
H01b H -0.206(4) 0.2529(8) -0.112(4) 0.094(3) Uiso 0.600000 GR . P 1
H01c H -0.162(5) 0.2980(14) -0.0096(14) 0.094(3) Uiso 0.600000 GR . P 1
C012 C -0.0143(10) 0.1658(5) -0.0433(8) 0.069(2) Uani 0.600000 D U P 1
H01d H -0.0710(16) 0.146(2) -0.104(3) 0.104(3) Uiso 0.600000 GR . P 1
H01e H 0.054(3) 0.1860(7) -0.073(4) 0.104(3) Uiso 0.600000 GR . P 1
H01f H 0.019(5) 0.1340(16) 0.0104(14) 0.104(3) Uiso 0.600000 GR . P 1
O013 O -0.0587(7) 0.1601(3) 0.1784(6) 0.101(2) Uani 0.600000 D U P 1
C014 C -0.0994(18) 0.2024(7) 0.1160(10) 0.091(3) Uani 0.600000 D U P 1
H014 H -0.1497(18) 0.2322(7) 0.1444(10) 0.110(4) Uiso 0.600000 R . P 1
C0 C 0.0249(16) 0.1605(8) -0.0014(14) 0.069(2) Uani 0.400000 D U P 2
H0 H 0.0296(16) 0.1554(8) -0.0772(14) 0.083(3) Uiso 0.400000 R . P 2
N0 N -0.0462(19) 0.2100(10) 0.0309(14) 0.065(5) Uani 0.400000 D U P 2
C1 C -0.120(3) 0.2515(11) -0.0563(19) 0.063(2) Uani 0.400000 D U P 2
H1a H -0.100(7) 0.2952(11) -0.039(4) 0.094(3) Uiso 0.400000 GR . P 2
H1b H -0.098(7) 0.242(3) -0.128(2) 0.094(3) Uiso 0.400000 GR . P 2
H1c H -0.209(3) 0.245(3) -0.058(6) 0.094(3) Uiso 0.400000 GR . P 2
C2 C -0.073(3) 0.2156(12) 0.1386(16) 0.092(3) Uani 0.400000 D U P 2
H2a H -0.105(10) 0.176(2) 0.161(4) 0.137(5) Uiso 0.400000 GR . P 2
H2b H 0.002(4) 0.227(5) 0.189(2) 0.137(5) Uiso 0.400000 GR . P 2
H2c H -0.136(8) 0.248(4) 0.140(3) 0.137(5) Uiso 0.400000 GR . P 2
O0 O 0.0792(11) 0.1248(5) 0.0641(9) 0.109(3) Uani 0.400000 D U P 2
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.21560 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Co 0.35655 0.96576 12.28410 7.34090 4.00340 2.34880 4.27910 0.27840 13.53590
71.16920 1.01180 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.00304 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.52900 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.25080 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
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
O003 Co01 O002 129.16(8) . 3_565 y
O004 Co01 O002 129.76(8) 4_466 3_565 y
O004 Co01 O003 101.00(8) 4_466 . y
N007 Co01 O002 86.02(8) . 3_565 y
N007 Co01 O003 91.13(8) . . y
N007 Co01 O004 96.82(8) . 4_466 y
N008 Co01 O002 86.25(8) 1_454 3_565 y
N008 Co01 O003 95.65(8) 1_454 . y
N008 Co01 O004 86.27(8) 1_454 4_466 y
N008 Co01 N007 171.90(9) 1_454 . y
C00L O002 Co01 148.24(18) . 3_565 ?
C00L O003 Co01 126.33(18) . . ?
C00O O004 Co01 114.60(19) . 4_665 ?
C00D N007 Co01 117.07(17) . . ?
C00N N007 Co01 126.71(18) . . ?
C00N N007 C00D 116.2(2) . . ?
C00K N008 Co01 113.90(18) . 1_656 ?
C00M N008 Co01 129.84(19) . 1_656 ?
C00M N008 C00K 116.3(2) . . ?
C00C N009 C00B 129.0(2) . . ?
C00G N00A C00C 129.2(2) . . ?
C00H C00B N009 126.5(2) . . ?
C00J C00B N009 116.2(2) . . ?
C00J C00B C00H 117.3(2) . . ?
N009 C00C O005 125.2(2) . . ?
N00A C00C O005 125.6(2) . . ?
N00A C00C N009 109.2(2) . . ?
C00I C00D N007 123.5(3) . . ?
C00N C00E C00G 118.3(3) . . ?
C00P C00F C00L 120.3(3) . . ?
C00U C00F C00L 121.1(2) . . ?
C00U C00F C00P 118.5(3) . . ?
C00E C00G N00A 126.1(2) . . ?
C00I C00G N00A 116.1(2) . . ?
C00I C00G C00E 117.8(2) . . ?
C00M C00H C00B 118.7(3) . . ?
C00G C00I C00D 119.8(3) . . ?
C00K C00J C00B 119.8(3) . . ?
C00J C00K N008 123.7(3) . . ?
O003 C00L O002 124.7(2) . . ?
C00F C00L O002 118.5(2) . . ?
C00F C00L O003 116.8(2) . . ?
C00H C00M N008 124.2(3) . . ?
C00E C00N N007 124.4(3) . . ?
O006 C00O O004 123.6(3) . . ?
C00Q C00O O004 117.2(3) . . ?
C00Q C00O O006 119.1(2) . . ?
C00R C00P C00F 120.6(3) . . ?
C00V C00Q C00O 120.9(3) . . ?
C00Y C00Q C00O 121.3(3) . . ?
C00Y C00Q C00V 117.8(3) . . ?
C00T C00R C00P 121.6(3) . . ?
C00W C00S C00T 120.9(3) . . ?
C010 C00S C00T 122.1(3) . . ?
C010 C00S C00W 117.0(3) . . ?
C00S C00T C00R 121.4(3) . . ?
C00X C00T C00R 117.5(3) . . ?
C00X C00T C00S 121.0(3) . . ?
C00X C00U C00F 120.6(3) . . ?
C00W C00V C00Q 121.2(3) . . ?
C00V C00W C00S 121.4(3) . . ?
C00U C00X C00T 120.9(3) . . ?
C010 C00Y C00Q 120.9(3) . . ?
C012 N00Z C011 117.9(9) . . ?
C014 N00Z C011 122.0(10) . . ?
C014 N00Z C012 119.9(10) . . ?
C00Y C010 C00S 121.5(3) . . ?
O013 C014 N00Z 127.5(13) . . ?
O0 C0 N0 121.8(16) . . ?
C1 N0 C0 119.6(15) . . ?
C2 N0 C0 122.6(16) . . ?
C2 N0 C1 116.5(17) . . ?
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
Co01 O002 2.005(2) 3_565 y
Co01 O003 1.9972(18) . y
Co01 O004 2.0322(19) 4_466 y
Co01 N007 2.134(2) . y
Co01 N008 2.170(2) 1_454 y
O002 C00L 1.248(3) . ?
O003 C00L 1.267(3) . ?
O004 C00O 1.262(3) . ?
O005 C00C 1.215(3) . ?
O006 C00O 1.247(3) . ?
N007 C00D 1.352(4) . ?
N007 C00N 1.341(3) . ?
N008 C00K 1.350(4) . ?
N008 C00M 1.340(4) . ?
N009 C00B 1.387(3) . ?
N009 C00C 1.380(3) . ?
N00A C00C 1.379(3) . ?
N00A C00G 1.391(3) . ?
C00B C00H 1.391(4) . ?
C00B C00J 1.402(4) . ?
C00D C00I 1.367(4) . ?
C00E C00G 1.395(4) . ?
C00E C00N 1.382(4) . ?
C00F C00L 1.505(4) . ?
C00F C00P 1.390(4) . ?
C00F C00U 1.381(4) . ?
C00G C00I 1.390(4) . ?
C00H C00M 1.387(4) . ?
C00J C00K 1.363(4) . ?
C00O C00Q 1.506(4) . ?
C00P C00R 1.386(4) . ?
C00Q C00V 1.394(4) . ?
C00Q C00Y 1.387(4) . ?
C00R C00T 1.375(4) . ?
C00S C00T 1.486(4) . ?
C00S C00W 1.394(4) . ?
C00S C010 1.396(4) . ?
C00T C00X 1.405(4) . ?
C00U C00X 1.389(4) . ?
C00V C00W 1.375(4) . ?
C00Y C010 1.382(4) . ?
N00Z C011 1.481(11) . ?
N00Z C012 1.410(11) . ?
N00Z C014 1.348(14) . ?
O013 C014 1.201(15) . ?
C0 N0 1.386(18) . ?
C0 O0 1.173(16) . ?
N0 C1 1.489(18) . ?
N0 C2 1.38(2) . ?
loop_
_restr_equal_distance_atom_site_label_1
_restr_equal_distance_atom_site_label_2
_restr_equal_distance_site_symmetry_2
_restr_equal_distance_class_id
N00Z C011 1 1
N00Z C012 1 2
N00Z O013 1 5
N00Z C014 1 3
C011 C012 1 6
C011 C014 1 7
C012 C014 1 8
O013 C014 1 4
N0 C0 1 3
N0 C1 1 1
N0 C2 1 2
N0 O0 1 5
C1 C0 1 7
C1 C2 1 6
C2 C0 1 8
O0 C0 1 4
loop_
_restr_equal_distance_class_class_id
_restr_equal_distance_class_target_weight_param
_restr_equal_distance_class_average
_restr_equal_distance_class_esd
_restr_equal_distance_class_diff_max
1 0.0200 1.4850 0.0037 0.0037
2 0.0200 1.3967 0.0137 0.0137
3 0.0200 1.3669 0.0189 0.0189
4 0.0200 1.1871 0.0137 0.0137
5 0.0400 2.2628 0.0240 0.0240
6 0.0400 2.4601 0.0180 0.0180
7 0.0400 2.4803 0.0049 0.0049
8 0.0400 2.4084 0.0206 0.0206
loop_
_restr_U_similar_atom_site_label_1
_restr_U_similar_atom_site_label_2
_restr_U_similar_weight_param
C011 C1 0.0010
C012 C0 0.0010
C014 C2 0.0010
loop_
_restr_rigu_atom_site_label_1
_restr_rigu_atom_site_label_2
_restr_rigu_target_weight_param
_restr_rigu_u13_diff
_restr_rigu_u23_diff
_restr_rigu_u33_diff
N00Z C011 0.004000 0.001916 0.000810 -0.011372
N00Z C012 0.004000 -0.000644 -0.005245 -0.010802
N00Z O013 0.004000 0.006246 -0.006609 -0.005201
N00Z C014 0.004000 0.001264 0.002980 -0.004360
C011 C012 0.004000 0.014492 -0.008431 -0.005252
C011 C014 0.004000 -0.009911 -0.001274 0.002440
C012 C014 0.004000 0.017200 0.000003 0.003556
O013 C014 0.004000 -0.007734 -0.000960 -0.005234
C0 N0 0.004000 0.001923 -0.000085 -0.002217
C0 C1 0.004000 0.017067 -0.003031 0.007674
C0 C2 0.004000 0.013756 -0.000932 -0.001982
C0 O0 0.004000 0.003364 -0.006771 -0.003821
N0 C1 0.004000 -0.005424 0.003166 0.003345
N0 C2 0.004000 0.002661 -0.000846 -0.006307
N0 O0 0.004000 -0.002888 -0.010964 -0.006375
C1 C2 0.004000 -0.010521 -0.018904 0.001424
