#------------------------------------------------------------------------------
#$Date: 2019-11-05 11:18:54 +0200 (Tue, 05 Nov 2019) $
#$Revision: 223300 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/15/7701559.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_7701559
loop_
_publ_author_name
'Gharib, Maniya'
'Esrafili, Leili'
'Morsali, Ali'
'Retailleau, Pascal'
_publ_section_title
;
 Solvent-assisted ligand exchange (SALE) for the enhancement of epoxide
 ring-opening reaction catalysis based on three amide-functionalized
 metal-organic frameworks.
;
_journal_issue                   24
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8803
_journal_page_last               8814
_journal_paper_doi               10.1039/c9dt00941h
_journal_volume                  48
_journal_year                    2019
_chemical_formula_moiety         'C32 H22 Co N4 O7, 1.688(C3 H7 N O)'
_chemical_formula_sum            'C37.06 H33.82 Co N5.69 O8.69'
_chemical_formula_weight         756.87
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2019-04-18 deposited with the CCDC.	2019-04-24 downloaded from the CCDC.
;
_cell_angle_alpha                112.459(14)
_cell_angle_beta                 99.528(13)
_cell_angle_gamma                105.874(10)
_cell_formula_units_Z            2
_cell_length_a                   9.9159(7)
_cell_length_b                   14.941(2)
_cell_length_c                   15.0690(11)
_cell_measurement_reflns_used    946
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.4
_cell_measurement_theta_min      3.1
_cell_volume                     1890.7(5)
_computing_cell_refinement
;
CrystalClear-SM Expert 2.1 b45 (Rigaku, 2015)
;
_computing_data_collection
;
CrystalClear-SM Expert 2.1 b45 (Rigaku, 2015)
;
_computing_data_reduction
;
CrystalClear-SM Expert 2.1 b45 (Rigaku, 2015)
;
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector
;
Dectris Pilatus3R 200K
;
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  'Rigaku XtaLabPro MicroMax003'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_radiation_monochromator  'Rigaku MaxFlux double bounce layer mirrors'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.1316
_diffrn_reflns_av_unetI/netI     0.1126
_diffrn_reflns_Laue_measured_fraction_full 0.969
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            20302
_diffrn_reflns_point_group_measured_fraction_full 0.969
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.349
_diffrn_reflns_theta_min         3.832
_diffrn_source                   'microsource Mo'
_diffrn_source_current           0.6
_diffrn_source_power             0.03
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    0.513
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.577
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Refqab (Higashi-Rigaku)'
_exptl_crystal_colour            'pale red'
_exptl_crystal_density_diffrn    1.329
_exptl_crystal_description       prism
_exptl_crystal_F_000             785
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     498
_refine_ls_number_reflns         6693
_refine_ls_number_restraints     34
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.1313
_refine_ls_R_factor_gt           0.0694
_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)+(0.0625P)²+2.0304P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1468
_refine_ls_wR_factor_ref         0.1846
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4030
_reflns_number_total             6710
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9dt00941h2.cif
_cod_data_source_block           TMU-49
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/current/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        1890.7(4)
_cod_database_code               7701559
_shelx_shelxl_version_number     2018/3
_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.
;
_smtbx_masks_special_details
;
A solvent mask was calculated and 75 electrons were 
found in a volume of 360Å^3 in 1 void. 
This is consistent with the presence of 
1[C3H7NO] per formula unit 
which account for 80.0 electrons.
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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
Co1 Co 0.14239(8) 1.03691(6) 0.91706(5) 0.0326(2) Uani 1 1 d .
O2 O -0.2498(4) 0.9077(3) 0.9336(3) 0.0387(9) Uani 1 1 d .
O1 O -0.0527(4) 0.9250(3) 0.8804(3) 0.0413(9) Uani 1 1 d .
O5 O -0.3357(4) 0.8648(3) 0.1095(3) 0.0415(9) Uani 1 1 d .
O4 O -0.1358(4) 0.9811(3) 0.2304(3) 0.0421(9) Uani 1 1 d .
N1 N 0.2306(5) 0.9141(4) 0.8869(3) 0.0379(10) Uani 1 1 d .
N4 N 1.0447(5) 0.1554(4) 0.9390(3) 0.0392(10) Uani 1 1 d .
O3 O -0.5142(5) 0.8554(4) 0.4939(3) 0.0688(15) Uani 1 1 d .
C1 C -0.1879(6) 0.9088(4) 0.8674(4) 0.0352(11) Uani 1 1 d .
C2 C -0.2772(6) 0.8899(4) 0.7675(4) 0.0379(12) Uani 1 1 d .
N2 N 0.5097(6) 0.6789(4) 0.9018(4) 0.0511(12) Uani 1 1 d .
H2 H 0.536980 0.734034 0.958121 0.061 Uiso 1 1 calc R
O8 O 0.8912(7) 0.3485(5) 0.7290(5) 0.0917(18) Uani 1 1 d .
O7 O 0.8028(6) 0.4089(4) 1.0628(4) 0.0777(16) Uani 1 1 d .
C29 C 0.9961(7) 0.3014(5) 1.0457(5) 0.0478(14) Uani 1 1 d .
H29 H 1.010550 0.350397 1.110731 0.057 Uiso 1 1 calc R
C30 C 1.0634(6) 0.2301(4) 1.0301(4) 0.0434(13) Uani 1 1 d .
H30 H 1.125496 0.233858 1.085946 0.052 Uiso 1 1 calc R
O6 O 0.3634(7) 0.5997(5) 0.7437(4) 0.102(2) Uani 1 1 d .
N3 N 0.8010(5) 0.4073(4) 0.9117(4) 0.0484(12) Uani 1 1 d .
H3 H 0.830138 0.382683 0.859965 0.058 Uiso 1 1 calc R
C3 C -0.4079(7) 0.9083(6) 0.7557(4) 0.0541(17) Uani 1 1 d .
H3A H -0.444629 0.927984 0.810148 0.065 Uiso 1 1 calc R
C28 C 0.9058(6) 0.2994(4) 0.9629(5) 0.0439(13) Uani 1 1 d .
C32 C 0.8879(7) 0.2238(5) 0.8691(5) 0.0534(16) Uani 1 1 d .
H32 H 0.829496 0.219762 0.811609 0.064 Uiso 1 1 calc R
C10 C -0.4692(6) 0.8236(5) 0.2519(4) 0.0465(14) Uani 1 1 d .
H10 H -0.523255 0.781634 0.184283 0.056 Uiso 1 1 calc R
C22 C 0.6329(7) 0.6069(5) 0.9913(5) 0.0542(16) Uani 1 1 d .
H22 H 0.620360 0.651601 1.049506 0.065 Uiso 1 1 calc R
C4 C -0.4837(7) 0.8978(6) 0.6647(5) 0.0593(18) Uani 1 1 d .
H4 H -0.569920 0.911445 0.657940 0.071 Uiso 1 1 calc R
C24 C 0.7254(6) 0.4746(4) 0.9112(5) 0.0446(14) Uani 1 1 d .
C31 C 0.9580(7) 0.1535(5) 0.8613(5) 0.0513(15) Uani 1 1 d .
H31 H 0.942815 0.101948 0.797351 0.062 Uiso 1 1 calc R
C23 C 0.7046(7) 0.5420(5) 0.9965(5) 0.0554(16) Uani 1 1 d .
H23 H 0.739867 0.543131 1.058250 0.067 Uiso 1 1 calc R
C7 C -0.2298(7) 0.8553(5) 0.6838(4) 0.0531(16) Uani 1 1 d .
H7 H -0.145301 0.839426 0.689280 0.064 Uiso 1 1 calc R
C14 C -0.2634(6) 0.9149(4) 0.2014(4) 0.0349(12) Uani 1 1 d .
C9 C -0.5261(6) 0.8117(5) 0.3263(4) 0.0469(15) Uani 1 1 d .
H9 H -0.618762 0.761752 0.308749 0.056 Uiso 1 1 calc R
C21 C 0.5787(6) 0.6074(5) 0.9010(5) 0.0472(14) Uani 1 1 d .
N5 N 1.0749(8) 0.3106(6) 0.6732(6) 0.099(2) Uani 1 1 d .
C17 C 0.3473(6) 0.7558(5) 0.8502(5) 0.0449(13) Uani 1 1 d .
C25 C 0.6737(7) 0.4761(5) 0.8202(5) 0.0567(16) Uani 1 1 d .
H25 H 0.689382 0.433026 0.762511 0.068 Uiso 1 1 calc R
C11 C -0.3303(6) 0.8988(4) 0.2788(4) 0.0402(13) Uani 1 1 d .
C6 C -0.3047(7) 0.8440(6) 0.5935(4) 0.0637(19) Uani 1 1 d .
H6 H -0.270994 0.820625 0.538111 0.076 Uiso 1 1 calc R
C19 C 0.1935(9) 0.8345(6) 0.7962(5) 0.068(2) Uani 1 1 d .
H19 H 0.126116 0.831336 0.743133 0.082 Uiso 1 1 calc R
C5 C -0.4302(7) 0.8669(5) 0.5838(4) 0.0511(16) Uani 1 1 d .
C16 C 0.3833(8) 0.8353(6) 0.9428(5) 0.067(2) Uani 1 1 d .
H16 H 0.449508 0.838867 0.996740 0.080 Uiso 1 1 calc R
C8 C -0.4471(7) 0.8728(5) 0.4247(4) 0.0512(15) Uani 1 1 d .
C33 C 1.0185(11) 0.3712(7) 0.7304(7) 0.082(2) Uani 1 1 d .
H33 H 1.082727 0.438172 0.776682 0.098 Uiso 1 1 calc R
C27 C 0.8334(7) 0.3769(5) 0.9839(5) 0.0489(14) Uani 1 1 d .
C15 C 0.3234(8) 0.9115(6) 0.9588(5) 0.066(2) Uani 1 1 d .
H15 H 0.350155 0.964037 1.024102 0.080 Uiso 1 1 calc R
C26 C 0.5998(8) 0.5404(5) 0.8143(5) 0.0612(18) Uani 1 1 d .
H26 H 0.563939 0.539313 0.752678 0.073 Uiso 1 1 calc R
C12 C -0.2545(7) 0.9596(5) 0.3797(4) 0.0553(17) Uani 1 1 d .
H12 H -0.161336 1.009428 0.398271 0.066 Uiso 1 1 calc R
C20 C 0.4086(8) 0.6726(5) 0.8276(5) 0.0587(17) Uani 1 1 d .
C13 C -0.3116(7) 0.9491(6) 0.4538(5) 0.064(2) Uani 1 1 d .
H13 H -0.259979 0.992336 0.521592 0.077 Uiso 1 1 calc R
C18 C 0.2489(9) 0.7572(6) 0.7769(5) 0.077(2) Uani 1 1 d .
H18 H 0.218336 0.703939 0.711575 0.093 Uiso 1 1 calc R
C34 C 1.2260(13) 0.3401(11) 0.6818(11) 0.152(5) Uani 1 1 d .
H34A H 1.278519 0.408698 0.736533 0.227 Uiso 1 1 calc GR
H34B H 1.239719 0.340094 0.620258 0.227 Uiso 1 1 calc GR
H34C H 1.262570 0.291566 0.694578 0.227 Uiso 1 1 calc GR
C35 C 0.9743(18) 0.2148(11) 0.5924(13) 0.248(12) Uani 1 1 d .
H35A H 0.877378 0.203305 0.599379 0.372 Uiso 1 1 calc GR
H35B H 1.003528 0.158927 0.593587 0.372 Uiso 1 1 calc GR
H35C H 0.974101 0.217203 0.529671 0.372 Uiso 1 1 calc GR
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'
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 Co1 O5 93.51(14) 2_577 2_576
O2 Co1 O4 152.51(15) 2_577 2_576
O2 Co1 N1 87.41(16) 2_577 .
O2 Co1 N4 95.68(16) 2_577 1_465
O1 Co1 O2 108.99(15) . 2_577
O1 Co1 O5 157.00(14) . 2_576
O1 Co1 O4 97.59(15) . 2_576
O1 Co1 N1 85.85(16) . .
O1 Co1 N4 92.29(16) . 1_465
O4 Co1 O5 59.52(14) 2_576 2_576
O4 Co1 N1 87.64(15) 2_576 .
O4 Co1 N4 90.01(16) 2_576 1_465
N1 Co1 O5 90.57(15) . 2_576
N1 Co1 N4 176.79(18) . 1_465
N4 Co1 O5 90.12(15) 1_465 2_576
C1 O2 Co1 125.0(3) . 2_577
C1 O1 Co1 142.4(4) . .
C14 O5 Co1 86.3(3) . 2_576
C14 O4 Co1 93.1(3) . 2_576
C19 N1 Co1 123.4(4) . .
C15 N1 Co1 122.1(4) . .
C15 N1 C19 114.6(5) . .
C30 N4 Co1 123.0(3) . 1_645
C31 N4 Co1 120.4(4) . 1_645
C31 N4 C30 116.5(5) . .
C5 O3 C8 120.3(5) . .
O2 C1 O1 123.6(4) . .
O2 C1 C2 119.2(5) . .
O1 C1 C2 117.3(4) . .
C3 C2 C1 121.7(5) . .
C7 C2 C1 120.2(5) . .
C7 C2 C3 118.1(5) . .
C21 N2 H2 115.6 . .
C20 N2 H2 115.6 . .
C20 N2 C21 128.9(6) . .
C30 C29 H29 120.4 . .
C30 C29 C28 119.2(6) . .
C28 C29 H29 120.4 . .
N4 C30 C29 123.8(5) . .
N4 C30 H30 118.1 . .
C29 C30 H30 118.1 . .
C24 N3 H3 116.1 . .
C27 N3 H3 116.1 . .
C27 N3 C24 127.8(5) . .
C2 C3 H3A 119.5 . .
C4 C3 C2 121.1(5) . .
C4 C3 H3A 119.5 . .
C29 C28 C27 117.2(6) . .
C32 C28 C29 117.2(5) . .
C32 C28 C27 125.6(5) . .
C28 C32 H32 120.4 . .
C28 C32 C31 119.3(5) . .
C31 C32 H32 120.4 . .
C9 C10 H10 120.2 . .
C9 C10 C11 119.6(5) . .
C11 C10 H10 120.2 . .
C23 C22 H22 119.4 . .
C23 C22 C21 121.2(6) . .
C21 C22 H22 119.4 . .
C3 C4 H4 120.4 . .
C5 C4 C3 119.2(6) . .
C5 C4 H4 120.4 . .
C23 C24 N3 123.9(5) . .
C23 C24 C25 118.2(5) . .
C25 C24 N3 117.9(6) . .
N4 C31 C32 123.9(6) . .
N4 C31 H31 118.0 . .
C32 C31 H31 118.0 . .
C22 C23 C24 120.9(6) . .
C22 C23 H23 119.5 . .
C24 C23 H23 119.5 . .
C2 C7 H7 119.5 . .
C6 C7 C2 121.0(6) . .
C6 C7 H7 119.5 . .
O5 C14 C11 120.4(5) . .
O4 C14 O5 120.9(4) . .
O4 C14 C11 118.7(5) . .
C10 C9 H9 119.9 . .
C8 C9 C10 120.1(5) . .
C8 C9 H9 119.9 . .
C22 C21 N2 118.0(6) . .
C22 C21 C26 118.6(5) . .
C26 C21 N2 123.3(5) . .
C33 N5 C34 123.6(9) . .
C33 N5 C35 116.8(10) . .
C34 N5 C35 119.2(11) . .
C16 C17 C20 123.9(5) . .
C16 C17 C18 114.9(6) . .
C18 C17 C20 121.3(6) . .
C24 C25 H25 119.5 . .
C26 C25 C24 121.0(6) . .
C26 C25 H25 119.5 . .
C10 C11 C14 121.8(5) . .
C12 C11 C10 118.3(5) . .
C12 C11 C14 119.9(5) . .
C7 C6 H6 119.8 . .
C7 C6 C5 120.4(6) . .
C5 C6 H6 119.8 . .
N1 C19 H19 118.2 . .
N1 C19 C18 123.5(6) . .
C18 C19 H19 118.2 . .
C4 C5 O3 116.1(6) . .
C4 C5 C6 120.0(5) . .
C6 C5 O3 123.8(5) . .
C17 C16 H16 119.5 . .
C17 C16 C15 121.1(6) . .
C15 C16 H16 119.5 . .
C9 C8 O3 115.8(5) . .
C9 C8 C13 121.8(5) . .
C13 C8 O3 122.4(5) . .
O8 C33 N5 126.4(9) . .
O8 C33 H33 116.8 . .
N5 C33 H33 116.8 . .
O7 C27 N3 122.8(6) . .
O7 C27 C28 120.1(5) . .
N3 C27 C28 117.1(6) . .
N1 C15 C16 124.0(6) . .
N1 C15 H15 118.0 . .
C16 C15 H15 118.0 . .
C21 C26 H26 120.0 . .
C25 C26 C21 120.0(6) . .
C25 C26 H26 120.0 . .
C11 C12 H12 118.9 . .
C13 C12 C11 122.3(6) . .
C13 C12 H12 118.9 . .
N2 C20 C17 118.0(6) . .
O6 C20 N2 121.9(6) . .
O6 C20 C17 120.0(6) . .
C8 C13 C12 117.9(6) . .
C8 C13 H13 121.0 . .
C12 C13 H13 121.0 . .
C17 C18 C19 121.9(6) . .
C17 C18 H18 119.0 . .
C19 C18 H18 119.0 . .
N5 C34 H34A 109.5 . .
N5 C34 H34B 109.5 . .
N5 C34 H34C 109.5 . .
H34A C34 H34B 109.5 . .
H34A C34 H34C 109.5 . .
H34B C34 H34C 109.5 . .
N5 C35 H35A 109.5 . .
N5 C35 H35B 109.5 . .
N5 C35 H35C 109.5 . .
H35A C35 H35B 109.5 . .
H35A C35 H35C 109.5 . .
H35B C35 H35C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O2 2.045(3) 2_577
Co1 O1 2.003(4) .
Co1 O5 2.270(4) 2_576
Co1 O4 2.122(3) 2_576
Co1 N1 2.170(4) .
Co1 N4 2.186(4) 1_465
O2 C1 1.257(6) .
O1 C1 1.263(6) .
O5 C14 1.256(6) .
O4 C14 1.254(6) .
N1 C19 1.331(8) .
N1 C15 1.321(7) .
N4 C30 1.341(7) .
N4 C31 1.318(7) .
O3 C5 1.387(7) .
O3 C8 1.394(6) .
C1 C2 1.493(7) .
C2 C3 1.394(8) .
C2 C7 1.382(8) .
N2 H2 0.8600 .
N2 C21 1.416(7) .
N2 C20 1.327(8) .
O8 C33 1.208(10) .
O7 C27 1.224(8) .
C29 H29 0.9300 .
C29 C30 1.372(8) .
C29 C28 1.395(8) .
C30 H30 0.9300 .
O6 C20 1.215(8) .
N3 H3 0.8600 .
N3 C24 1.410(7) .
N3 C27 1.355(7) .
C3 H3A 0.9300 .
C3 C4 1.379(8) .
C28 C32 1.376(9) .
C28 C27 1.485(8) .
C32 H32 0.9300 .
C32 C31 1.391(8) .
C10 H10 0.9300 .
C10 C9 1.384(8) .
C10 C11 1.394(8) .
C22 H22 0.9300 .
C22 C23 1.367(8) .
C22 C21 1.381(8) .
C4 H4 0.9300 .
C4 C5 1.378(9) .
C24 C23 1.388(9) .
C24 C25 1.393(8) .
C31 H31 0.9300 .
C23 H23 0.9300 .
C7 H7 0.9300 .
C7 C6 1.361(8) .
C14 C11 1.497(7) .
C9 H9 0.9300 .
C9 C8 1.355(8) .
C21 C26 1.399(9) .
N5 C33 1.309(11) .
N5 C34 1.410(13) .
N5 C35 1.418(14) .
C17 C16 1.349(9) .
C17 C20 1.480(9) .
C17 C18 1.359(8) .
C25 H25 0.9300 .
C25 C26 1.377(8) .
C11 C12 1.376(8) .
C6 H6 0.9300 .
C6 C5 1.378(9) .
C19 H19 0.9300 .
C19 C18 1.365(9) .
C16 H16 0.9300 .
C16 C15 1.384(9) .
C8 C13 1.372(9) .
C33 H33 0.9300 .
C15 H15 0.9300 .
C26 H26 0.9300 .
C12 H12 0.9300 .
C12 C13 1.374(8) .
C13 H13 0.9300 .
C18 H18 0.9300 .
C34 H34A 0.9600 .
C34 H34B 0.9600 .
C34 H34C 0.9600 .
C35 H35A 0.9600 .
C35 H35B 0.9600 .
C35 H35C 0.9600 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
Co1 O2 C1 O1 14.7(7) 2_577
Co1 O2 C1 C2 -165.4(3) 2_577
Co1 O1 C1 O2 -97.5(6) .
Co1 O1 C1 C2 82.6(7) .
Co1 O5 C14 O4 -3.3(5) 2_576
Co1 O5 C14 C11 174.8(4) 2_576
Co1 O4 C14 O5 3.6(5) 2_576
Co1 O4 C14 C11 -174.6(4) 2_576
Co1 N1 C19 C18 179.9(6) .
Co1 N1 C15 C16 -179.4(6) .
Co1 N4 C30 C29 -176.1(4) 1_645
Co1 N4 C31 C32 177.8(5) 1_645
O2 C1 C2 C3 23.7(8) .
O2 C1 C2 C7 -157.6(5) .
O1 C1 C2 C3 -156.4(6) .
O1 C1 C2 C7 22.3(8) .
O5 C14 C11 C10 4.5(8) .
O5 C14 C11 C12 -175.1(5) .
O4 C14 C11 C10 -177.3(5) .
O4 C14 C11 C12 3.0(8) .
N1 C19 C18 C17 0.2(14) .
O3 C8 C13 C12 179.5(7) .
C1 C2 C3 C4 175.2(6) .
C1 C2 C7 C6 -175.8(6) .
C2 C3 C4 C5 1.1(11) .
C2 C7 C6 C5 -0.1(11) .
N2 C21 C26 C25 177.1(6) .
C29 C28 C32 C31 0.6(9) .
C29 C28 C27 O7 -29.3(9) .
C29 C28 C27 N3 152.1(5) .
C30 N4 C31 C32 0.5(9) .
C30 C29 C28 C32 0.9(9) .
C30 C29 C28 C27 178.9(5) .
N3 C24 C23 C22 178.6(6) .
N3 C24 C25 C26 -179.6(6) .
C3 C2 C7 C6 3.0(10) .
C3 C4 C5 O3 178.4(6) .
C3 C4 C5 C6 1.9(11) .
C28 C29 C30 N4 -1.9(9) .
C28 C32 C31 N4 -1.4(10) .
C32 C28 C27 O7 148.6(7) .
C32 C28 C27 N3 -30.1(9) .
C10 C9 C8 O3 179.6(6) .
C10 C9 C8 C13 1.6(11) .
C10 C11 C12 C13 -0.6(10) .
C22 C21 C26 C25 -0.2(10) .
C24 N3 C27 O7 -2.6(10) .
C24 N3 C27 C28 176.0(5) .
C24 C25 C26 C21 1.5(11) .
C31 N4 C30 C29 1.2(8) .
C23 C22 C21 N2 -178.1(6) .
C23 C22 C21 C26 -0.6(10) .
C23 C24 C25 C26 -2.0(10) .
C7 C2 C3 C4 -3.5(10) .
C7 C6 C5 O3 -178.6(6) .
C7 C6 C5 C4 -2.4(11) .
C14 C11 C12 C13 179.0(6) .
C9 C10 C11 C14 180.0(5) .
C9 C10 C11 C12 -0.4(9) .
C9 C8 C13 C12 -2.5(11) .
C21 N2 C20 O6 -1.7(12) .
C21 N2 C20 C17 176.3(6) .
C21 C22 C23 C24 0.1(10) .
C17 C16 C15 N1 -1.1(13) .
C25 C24 C23 C22 1.2(10) .
C11 C10 C9 C8 -0.1(10) .
C11 C12 C13 C8 2.0(11) .
C19 N1 C15 C16 2.3(11) .
C5 O3 C8 C9 145.9(6) .
C5 O3 C8 C13 -36.1(10) .
C16 C17 C20 N2 -3.0(10) .
C16 C17 C20 O6 175.0(8) .
C16 C17 C18 C19 1.0(12) .
C8 O3 C5 C4 149.9(6) .
C8 O3 C5 C6 -33.8(10) .
C27 N3 C24 C23 17.5(10) .
C27 N3 C24 C25 -165.0(6) .
C27 C28 C32 C31 -177.2(6) .
C15 N1 C19 C18 -1.8(11) .
C20 N2 C21 C22 -154.4(7) .
C20 N2 C21 C26 28.2(10) .
C20 C17 C16 C15 179.2(7) .
C20 C17 C18 C19 -178.8(7) .
C18 C17 C16 C15 -0.6(11) .
C18 C17 C20 N2 176.7(7) .
C18 C17 C20 O6 -5.2(11) .
C34 N5 C33 O8 -176.9(11) .
C35 N5 C33 O8 9.6(18) .
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 -0.718 0.500 0.500 359.8 75.3 DMF
