#------------------------------------------------------------------------------
#$Date: 2019-11-05 11:18:54 +0200 (Tue, 05 Nov 2019) $
#$Revision: 223300 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/15/7701561.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_7701561
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_sum            'C58 H58 Co2 N8 O16'
_chemical_formula_weight         1240.98
_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
_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                90
_cell_angle_beta                 90.051(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.2997(12)
_cell_length_b                   16.1519(13)
_cell_length_c                   25.122(2)
_cell_measurement_reflns_used    9995
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      55.5
_cell_measurement_theta_min      2.6
_cell_volume                     6208.1(9)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0642
_diffrn_reflns_av_unetI/netI     0.0323
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            116292
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         2.097
_exptl_absorpt_coefficient_mu    0.606
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.328
_exptl_crystal_description       Prism
_exptl_crystal_F_000             2576
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.120
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     807
_refine_ls_number_reflns         10910
_refine_ls_number_restraints     710
_refine_ls_restrained_S_all      1.101
_refine_ls_R_factor_all          0.0636
_refine_ls_R_factor_gt           0.0515
_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)+(0.0760P)²+7.0034P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1354
_refine_ls_wR_factor_ref         0.1439
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9405
_reflns_number_total             10910
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9dt00941h2.cif
_cod_data_source_block           TMU-50
_cod_original_cell_volume        6208.0(9)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7701561
_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.
;
_shelx_estimated_absorpt_t_min   0.899
_shelx_estimated_absorpt_t_max   0.931
_platon_squeeze_special_details
;
A solvent mask was calculated and 240 electrons were 
found in a volume of 1194Å^3 in 2 voids. 
This is consistent with the presence of 
0.75[C3H7NO], 0.75[C3H7NO] per formula unit 
which account for 240 electrons.
;
_platon_squeeze_void_probe_radius 1.20
_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
Co1 Co 0.31732(3) 0.69272(2) 0.15657(2) 0.02490(11) Uani 1 1 d .
Co2 Co 0.19817(3) 0.81574(2) 0.15614(2) 0.02413(11) Uani 1 1 d .
O1 O 0.23788(17) 0.64490(16) 0.10011(10) 0.0361(6) Uani 1 1 d .
O2 O 0.13752(18) 0.74513(15) 0.09952(11) 0.0369(6) Uani 1 1 d .
O3 O -0.12582(18) 0.73855(17) -0.28567(11) 0.0405(7) Uani 1 1 d .
O4 O -0.22377(18) 0.63575(16) -0.28571(10) 0.0394(7) Uani 1 1 d .
O5 O 0.23936(19) 0.64521(17) 0.21423(11) 0.0406(7) Uani 1 1 d .
O6 O 0.14114(19) 0.74753(17) 0.21371(11) 0.0408(7) Uani 1 1 d .
O7 O -0.12375(18) 0.73846(16) 0.59885(11) 0.0377(6) Uani 1 1 d .
O8 O -0.22422(16) 0.63847(15) 0.59793(10) 0.0333(6) Uani 1 1 d .
O9 O 0.0100(3) 0.52123(18) -0.09298(12) 0.0638(10) Uani 1 1 d .
O10 O -0.0015(2) 0.52417(18) 0.40116(11) 0.0555(9) Uani 1 1 d .
O11 O 0.5778(2) 0.3853(2) 0.03470(11) 0.0711(11) Uani 1 1 d .
O12 O 0.9050(3) 0.0964(3) 0.03470(13) 0.119(2) Uani 1 1 d .
N1 N 0.40459(19) 0.59840(17) 0.14587(11) 0.0320(7) Uani 1 1 d .
N2 N 0.5924(2) 0.4130(2) 0.12300(12) 0.0416(8) Uani 1 1 d D
H2 H 0.6226(19) 0.406(2) 0.1509(10) 0.028(9) Uiso 1 1 d D
N3 N 0.9237(2) 0.0981(2) 0.12373(12) 0.0434(9) Uani 1 1 d D
H3 H 0.908(3) 0.124(2) 0.1535(12) 0.061(13) Uiso 1 1 d D
N4 N 1.11064(19) -0.08859(17) 0.14621(11) 0.0312(7) Uani 1 1 d .
C1 C 0.1688(3) 0.6776(2) 0.08319(14) 0.0328(9) Uani 1 1 d .
C2 C 0.1221(3) 0.6350(2) 0.03799(14) 0.0323(8) Uani 1 1 d .
C3 C 0.1594(3) 0.5655(2) 0.01494(15) 0.0419(10) Uani 1 1 d .
H3A H 0.211391 0.542759 0.029599 0.050 Uiso 1 1 calc R
C4 C 0.1221(3) 0.5297(3) -0.02861(17) 0.0497(12) Uani 1 1 d .
H4 H 0.147928 0.482102 -0.044321 0.060 Uiso 1 1 calc R
C5 C 0.0464(3) 0.5629(3) -0.04979(16) 0.0464(11) Uani 1 1 d .
C6 C 0.0077(3) 0.6305(3) -0.02692(17) 0.0463(11) Uani 1 1 d .
H6 H -0.045113 0.652194 -0.041126 0.056 Uiso 1 1 calc R
C7 C 0.0460(3) 0.6668(3) 0.01691(16) 0.0398(10) Uani 1 1 d .
H7 H 0.019835 0.714161 0.032701 0.048 Uiso 1 1 calc R
C8 C -0.0326(3) 0.5644(2) -0.13274(16) 0.0451(11) Uani 1 1 d .
C9 C -0.0033(3) 0.6393(2) -0.15125(18) 0.0460(10) Uani 1 1 d .
H9 H 0.044279 0.666611 -0.134369 0.055 Uiso 1 1 calc R
C10 C -0.0443(3) 0.6747(2) -0.19516(16) 0.0414(10) Uani 1 1 d .
H10 H -0.023972 0.726200 -0.208574 0.050 Uiso 1 1 calc R
C11 C -0.1146(3) 0.6356(2) -0.21969(14) 0.0330(9) Uani 1 1 d .
C12 C -0.1446(3) 0.5612(2) -0.19841(15) 0.0397(10) Uani 1 1 d .
H12 H -0.194133 0.534838 -0.213714 0.048 Uiso 1 1 calc R
C13 C -0.1033(3) 0.5254(2) -0.15542(18) 0.0469(10) Uani 1 1 d .
H13 H -0.123537 0.474194 -0.141547 0.056 Uiso 1 1 calc R
C14 C -0.1580(3) 0.6730(2) -0.26724(15) 0.0318(9) Uani 1 1 d .
C15 C 0.1737(3) 0.6827(2) 0.23233(14) 0.0315(9) Uani 1 1 d .
C16 C 0.1300(3) 0.6442(2) 0.27949(14) 0.0321(8) Uani 1 1 d .
C17 C 0.1644(3) 0.5748(2) 0.30348(14) 0.0385(9) Uani 1 1 d .
H17 H 0.218092 0.552465 0.291042 0.046 Uiso 1 1 calc R
C18 C 0.1212(3) 0.5372(2) 0.34588(17) 0.0436(10) Uani 1 1 d .
H18 H 0.145349 0.489606 0.362561 0.052 Uiso 1 1 calc R
C19 C 0.0438(3) 0.5696(3) 0.36319(15) 0.0418(10) Uani 1 1 d .
C20 C 0.0081(3) 0.6399(2) 0.34039(18) 0.0450(10) Uani 1 1 d .
H20 H -0.045302 0.662241 0.353211 0.054 Uiso 1 1 calc R
C21 C 0.0518(3) 0.6769(2) 0.29862(16) 0.0396(10) Uani 1 1 d .
H21 H 0.028224 0.725332 0.282682 0.048 Uiso 1 1 calc R
C22 C -0.0383(3) 0.5641(2) 0.44430(15) 0.0422(10) Uani 1 1 d .
C23 C 0.0002(3) 0.6335(3) 0.46742(17) 0.0460(11) Uani 1 1 d .
H23 H 0.051772 0.656787 0.452701 0.055 Uiso 1 1 calc R
C24 C -0.0379(3) 0.6678(3) 0.51209(15) 0.0375(9) Uani 1 1 d .
H24 H -0.012967 0.715736 0.527879 0.045 Uiso 1 1 calc R
C25 C -0.1121(2) 0.6327(2) 0.53396(15) 0.0319(8) Uani 1 1 d .
C26 C -0.1489(3) 0.5636(2) 0.51045(15) 0.0390(9) Uani 1 1 d .
H26 H -0.199779 0.539463 0.525483 0.047 Uiso 1 1 calc R
C27 C -0.1121(3) 0.5293(2) 0.46505(15) 0.0410(10) Uani 1 1 d .
H27 H -0.137836 0.482290 0.448644 0.049 Uiso 1 1 calc R
C28 C -0.1560(3) 0.6732(2) 0.58069(14) 0.0290(8) Uani 1 1 d .
C29 C 0.4303(3) 0.5774(3) 0.09630(15) 0.0458(11) Uani 1 1 d .
H29 H 0.405162 0.606163 0.067102 0.055 Uiso 1 1 calc R
C30 C 0.4912(3) 0.5163(3) 0.08552(15) 0.0520(12) Uani 1 1 d .
H30 H 0.507083 0.503427 0.049927 0.062 Uiso 1 1 calc R
C31 C 0.5288(3) 0.4741(2) 0.12845(14) 0.0372(9) Uani 1 1 d .
C32 C 0.5025(3) 0.4963(3) 0.17903(15) 0.0422(10) Uani 1 1 d .
H32 H 0.527179 0.469575 0.209210 0.051 Uiso 1 1 calc R
C33 C 0.4410(3) 0.5567(2) 0.18560(14) 0.0382(9) Uani 1 1 d .
H33 H 0.423194 0.569666 0.220838 0.046 Uiso 1 1 calc R
C34 C 0.6136(3) 0.3718(2) 0.07747(15) 0.0406(10) Uani 1 1 d .
C35 C 0.6845(2) 0.3072(2) 0.08162(14) 0.0338(8) Uani 1 1 d .
C36 C 0.7181(2) 0.2777(2) 0.03435(14) 0.0346(8) Uani 1 1 d .
H36 H 0.695999 0.297850 0.001445 0.041 Uiso 1 1 calc R
C37 C 0.7829(2) 0.2198(2) 0.03469(15) 0.0357(8) Uani 1 1 d .
H37 H 0.806365 0.200560 0.001957 0.043 Uiso 1 1 calc R
C38 C 0.8149(3) 0.1885(2) 0.08252(15) 0.0369(9) Uani 1 1 d .
C39 C 0.7791(3) 0.2163(2) 0.13040(14) 0.0414(10) Uani 1 1 d .
H39 H 0.799399 0.194794 0.163389 0.050 Uiso 1 1 calc R
C40 C 0.7140(3) 0.2753(2) 0.12921(15) 0.0391(9) Uani 1 1 d .
H40 H 0.689203 0.294203 0.161661 0.047 Uiso 1 1 calc R
C41 C 0.8851(3) 0.1242(3) 0.07779(16) 0.0583(14) Uani 1 1 d .
C42 C 0.9874(3) 0.0366(2) 0.12872(15) 0.0381(9) Uani 1 1 d .
C43 C 1.0213(4) -0.0087(4) 0.08741(17) 0.092(2) Uani 1 1 d .
H43 H 1.002181 0.001114 0.051968 0.110 Uiso 1 1 calc R
C44 C 1.0834(4) -0.0688(3) 0.09772(16) 0.0734(18) Uani 1 1 d .
H44 H 1.107936 -0.097659 0.068358 0.088 Uiso 1 1 calc R
C45 C 1.0790(3) -0.0447(3) 0.18529(16) 0.0487(11) Uani 1 1 d .
H45 H 1.099202 -0.055935 0.220328 0.058 Uiso 1 1 calc R
C46 C 1.0173(3) 0.0175(3) 0.17841(16) 0.0496(12) Uani 1 1 d .
H46 H 0.995911 0.046889 0.208449 0.059 Uiso 1 1 calc R
O13 O 0.6909(2) 0.4230(2) 0.22212(12) 0.0635(9) Uani 1 1 d .
O14 O 0.5994(2) 0.66306(18) 0.26677(11) 0.0496(7) Uani 1 1 d .
O15 O 0.6676(4) 0.1657(4) 0.2466(2) 0.129(2) Uani 1 1 d .
N5 N 0.8091(3) 0.4564(3) 0.27252(17) 0.0664(11) Uani 1 1 d .
N6 N 0.6365(3) 0.6783(2) 0.18000(14) 0.0550(10) Uani 1 1 d .
N7 N 0.6027(3) 0.2167(3) 0.3207(2) 0.0732(12) Uani 1 1 d .
C47 C 0.7705(3) 0.4281(3) 0.22922(19) 0.0587(12) Uani 1 1 d .
H47 H 0.807225 0.410055 0.201044 0.070 Uiso 1 1 calc R
C48 C 0.9046(4) 0.4650(4) 0.2755(3) 0.098(2) Uani 1 1 d .
H48A H 0.930493 0.448618 0.241392 0.146 Uiso 1 1 calc GR
H48B H 0.927329 0.429442 0.303860 0.146 Uiso 1 1 calc GR
H48C H 0.919627 0.522820 0.283079 0.146 Uiso 1 1 calc GR
C49 C 0.7593(4) 0.4877(4) 0.3168(2) 0.0893(18) Uani 1 1 d .
H49A H 0.696769 0.480543 0.309622 0.134 Uiso 1 1 calc GR
H49B H 0.772116 0.546630 0.321786 0.134 Uiso 1 1 calc GR
H49C H 0.775093 0.457181 0.349124 0.134 Uiso 1 1 calc GR
C50 C 0.6376(3) 0.6405(3) 0.22716(19) 0.0578(12) Uani 1 1 d .
H50 H 0.671512 0.591419 0.229960 0.069 Uiso 1 1 calc R
C51 C 0.5912(4) 0.7526(4) 0.1716(3) 0.098(2) Uani 1 1 d .
H51A H 0.562628 0.751143 0.136715 0.148 Uiso 1 1 calc GR
H51B H 0.632434 0.799055 0.172833 0.148 Uiso 1 1 calc GR
H51C H 0.547026 0.759673 0.199458 0.148 Uiso 1 1 calc GR
C52 C 0.6845(4) 0.6442(5) 0.1345(2) 0.096(2) Uani 1 1 d .
H52A H 0.721472 0.687366 0.118885 0.144 Uiso 1 1 calc GR
H52B H 0.642923 0.624294 0.107654 0.144 Uiso 1 1 calc GR
H52C H 0.721201 0.598026 0.146428 0.144 Uiso 1 1 calc GR
C53 C 0.6477(5) 0.2249(6) 0.2772(3) 0.110(2) Uani 1 1 d .
H53 H 0.666952 0.278910 0.267770 0.131 Uiso 1 1 calc R
C54 C 0.5871(6) 0.2869(5) 0.3545(5) 0.156(4) Uani 1 1 d .
H54A H 0.628917 0.286427 0.384068 0.235 Uiso 1 1 calc GR
H54B H 0.527465 0.284128 0.368576 0.235 Uiso 1 1 calc GR
H54C H 0.594276 0.337922 0.333881 0.235 Uiso 1 1 calc GR
C55 C 0.5663(6) 0.1426(5) 0.3388(4) 0.138(3) Uani 1 1 d .
H55A H 0.503744 0.141705 0.330480 0.207 Uiso 1 1 calc GR
H55B H 0.574384 0.138322 0.377450 0.207 Uiso 1 1 calc GR
H55C H 0.595248 0.095894 0.321314 0.207 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'
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'
Co Co 0.3494 0.9721 '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
O1 Co1 Co2 82.68(7) . .
O1 Co1 O3 166.24(11) . 4_676
O1 Co1 O5 90.16(10) . .
O1 Co1 O7 88.58(11) . 4_675
O1 Co1 N1 90.88(11) . .
O3 Co1 Co2 83.61(8) 4_676 .
O3 Co1 O5 87.03(12) 4_676 .
O3 Co1 O7 91.20(10) 4_676 4_675
O3 Co1 N1 102.88(11) 4_676 .
O5 Co1 Co2 83.32(8) . .
O5 Co1 O7 167.27(11) . 4_675
O5 Co1 N1 101.34(12) . .
O7 Co1 Co2 83.96(7) 4_675 .
O7 Co1 N1 91.35(11) 4_675 .
N1 Co1 Co2 172.11(8) . .
O2 Co2 Co1 84.15(7) . .
O2 Co2 N4 92.27(11) . 1_465
O4 Co2 Co1 83.39(8) 4_676 .
O4 Co2 O2 167.44(11) 4_676 .
O4 Co2 N4 100.29(11) 4_676 1_465
O6 Co2 Co1 83.54(8) . .
O6 Co2 O2 89.87(10) . .
O6 Co2 O4 87.12(11) . 4_676
O6 Co2 O8 166.35(11) . 4_675
O6 Co2 N4 102.42(12) . 1_465
O8 Co2 Co1 82.82(7) 4_675 .
O8 Co2 O2 88.13(11) 4_675 .
O8 Co2 O4 91.92(10) 4_675 4_676
O8 Co2 N4 91.16(11) 4_675 1_465
N4 Co2 Co1 173.08(8) 1_465 .
C1 O1 Co1 125.6(2) . .
C1 O2 Co2 122.5(2) . .
C14 O3 Co1 124.0(3) . 4_575
C14 O4 Co2 123.1(2) . 4_575
C15 O5 Co1 123.1(2) . .
C15 O6 Co2 123.6(3) . .
C28 O7 Co1 123.0(2) . 4_576
C28 O8 Co2 124.8(2) . 4_576
C8 O9 C5 120.5(3) . .
C22 O10 C19 119.7(3) . .
C29 N1 Co1 120.0(2) . .
C33 N1 Co1 123.6(2) . .
C33 N1 C29 116.3(3) . .
C31 N2 H2 113(2) . .
C34 N2 H2 120(2) . .
C34 N2 C31 126.5(3) . .
C41 N3 H3 117(3) . .
C41 N3 C42 126.7(3) . .
C42 N3 H3 117(3) . .
C44 N4 Co2 119.7(2) . 1_645
C45 N4 Co2 123.9(2) . 1_645
C45 N4 C44 116.4(3) . .
O1 C1 O2 125.0(4) . .
O1 C1 C2 117.5(3) . .
O2 C1 C2 117.4(3) . .
C3 C2 C1 119.3(3) . .
C7 C2 C1 121.2(3) . .
C7 C2 C3 119.3(4) . .
C2 C3 H3A 119.8 . .
C4 C3 C2 120.5(4) . .
C4 C3 H3A 119.8 . .
C3 C4 H4 120.2 . .
C3 C4 C5 119.6(4) . .
C5 C4 H4 120.2 . .
C4 C5 O9 116.5(4) . .
C6 C5 O9 122.6(4) . .
C6 C5 C4 120.7(4) . .
C5 C6 H6 120.3 . .
C5 C6 C7 119.4(4) . .
C7 C6 H6 120.3 . .
C2 C7 C6 120.5(4) . .
C2 C7 H7 119.8 . .
C6 C7 H7 119.8 . .
C9 C8 O9 122.4(4) . .
C9 C8 C13 121.4(4) . .
C13 C8 O9 116.1(4) . .
C8 C9 H9 120.5 . .
C8 C9 C10 118.9(4) . .
C10 C9 H9 120.5 . .
C9 C10 H10 119.6 . .
C11 C10 C9 120.9(4) . .
C11 C10 H10 119.6 . .
C10 C11 C12 118.4(4) . .
C10 C11 C14 120.9(3) . .
C12 C11 C14 120.6(3) . .
C11 C12 H12 119.6 . .
C13 C12 C11 120.8(4) . .
C13 C12 H12 119.6 . .
C8 C13 C12 119.6(4) . .
C8 C13 H13 120.2 . .
C12 C13 H13 120.2 . .
O3 C14 O4 125.4(4) . .
O3 C14 C11 117.5(3) . .
O4 C14 C11 117.1(3) . .
O5 C15 C16 116.3(3) . .
O6 C15 O5 125.9(4) . .
O6 C15 C16 117.8(3) . .
C17 C16 C15 121.0(3) . .
C17 C16 C21 119.1(4) . .
C21 C16 C15 119.9(3) . .
C16 C17 H17 119.7 . .
C16 C17 C18 120.5(4) . .
C18 C17 H17 119.7 . .
C17 C18 H18 120.4 . .
C19 C18 C17 119.2(4) . .
C19 C18 H18 120.4 . .
C18 C19 O10 116.7(4) . .
C18 C19 C20 121.6(4) . .
C20 C19 O10 121.4(4) . .
C19 C20 H20 120.7 . .
C21 C20 C19 118.6(4) . .
C21 C20 H20 120.7 . .
C16 C21 H21 119.5 . .
C20 C21 C16 120.9(4) . .
C20 C21 H21 119.5 . .
O10 C22 C23 122.0(4) . .
C27 C22 O10 116.4(4) . .
C27 C22 C23 121.4(4) . .
C22 C23 H23 120.5 . .
C24 C23 C22 118.9(4) . .
C24 C23 H23 120.5 . .
C23 C24 H24 119.8 . .
C23 C24 C25 120.3(4) . .
C25 C24 H24 119.8 . .
C24 C25 C28 120.0(3) . .
C26 C25 C24 119.7(4) . .
C26 C25 C28 120.2(3) . .
C25 C26 H26 119.7 . .
C25 C26 C27 120.5(4) . .
C27 C26 H26 119.7 . .
C22 C27 C26 119.1(4) . .
C22 C27 H27 120.5 . .
C26 C27 H27 120.5 . .
O7 C28 O8 125.2(3) . .
O7 C28 C25 118.4(3) . .
O8 C28 C25 116.4(3) . .
N1 C29 H29 118.1 . .
N1 C29 C30 123.9(3) . .
C30 C29 H29 118.1 . .
C29 C30 H30 120.9 . .
C29 C30 C31 118.2(3) . .
C31 C30 H30 120.9 . .
N2 C31 C30 123.8(3) . .
C32 C31 N2 118.6(3) . .
C32 C31 C30 117.6(3) . .
C31 C32 H32 120.1 . .
C33 C32 C31 119.9(3) . .
C33 C32 H32 120.1 . .
N1 C33 C32 124.1(3) . .
N1 C33 H33 117.9 . .
C32 C33 H33 117.9 . .
O11 C34 N2 122.9(3) . .
O11 C34 C35 120.3(3) . .
N2 C34 C35 116.8(3) . .
C36 C35 C34 116.6(3) . .
C40 C35 C34 123.7(3) . .
C40 C35 C36 119.7(3) . .
C35 C36 H36 119.9 . .
C37 C36 C35 120.2(4) . .
C37 C36 H36 119.9 . .
C36 C37 H37 119.6 . .
C36 C37 C38 120.7(4) . .
C38 C37 H37 119.6 . .
C37 C38 C39 119.2(3) . .
C37 C38 C41 115.8(3) . .
C39 C38 C41 124.9(3) . .
C38 C39 H39 120.4 . .
C40 C39 C38 119.2(4) . .
C40 C39 H39 120.4 . .
C35 C40 C39 120.9(4) . .
C35 C40 H40 119.5 . .
C39 C40 H40 119.5 . .
O12 C41 N3 122.1(4) . .
O12 C41 C38 120.6(4) . .
N3 C41 C38 117.2(3) . .
C43 C42 N3 125.1(3) . .
C46 C42 N3 118.5(3) . .
C46 C42 C43 116.4(3) . .
C42 C43 H43 120.2 . .
C42 C43 C44 119.5(4) . .
C44 C43 H43 120.2 . .
N4 C44 C43 123.8(4) . .
N4 C44 H44 118.1 . .
C43 C44 H44 118.1 . .
N4 C45 H45 118.3 . .
N4 C45 C46 123.5(4) . .
C46 C45 H45 118.3 . .
C42 C46 C45 120.3(4) . .
C42 C46 H46 119.8 . .
C45 C46 H46 119.8 . .
C47 N5 C48 121.2(5) . .
C47 N5 C49 121.5(5) . .
C49 N5 C48 117.0(5) . .
C50 N6 C51 122.1(5) . .
C50 N6 C52 121.0(5) . .
C51 N6 C52 116.9(5) . .
C53 N7 C54 120.3(7) . .
C53 N7 C55 125.0(7) . .
C55 N7 C54 114.7(6) . .
O13 C47 N5 125.7(5) . .
O13 C47 H47 117.1 . .
N5 C47 H47 117.1 . .
N5 C48 H48A 109.5 . .
N5 C48 H48B 109.5 . .
N5 C48 H48C 109.5 . .
H48A C48 H48B 109.5 . .
H48A C48 H48C 109.5 . .
H48B C48 H48C 109.5 . .
N5 C49 H49A 109.5 . .
N5 C49 H49B 109.5 . .
N5 C49 H49C 109.5 . .
H49A C49 H49B 109.5 . .
H49A C49 H49C 109.5 . .
H49B C49 H49C 109.5 . .
O14 C50 N6 125.9(5) . .
O14 C50 H50 117.0 . .
N6 C50 H50 117.0 . .
N6 C51 H51A 109.5 . .
N6 C51 H51B 109.5 . .
N6 C51 H51C 109.5 . .
H51A C51 H51B 109.5 . .
H51A C51 H51C 109.5 . .
H51B C51 H51C 109.5 . .
N6 C52 H52A 109.5 . .
N6 C52 H52B 109.5 . .
N6 C52 H52C 109.5 . .
H52A C52 H52B 109.5 . .
H52A C52 H52C 109.5 . .
H52B C52 H52C 109.5 . .
O15 C53 N7 124.2(8) . .
O15 C53 H53 117.9 . .
N7 C53 H53 117.9 . .
N7 C54 H54A 109.5 . .
N7 C54 H54B 109.5 . .
N7 C54 H54C 109.5 . .
H54A C54 H54B 109.5 . .
H54A C54 H54C 109.5 . .
H54B C54 H54C 109.5 . .
N7 C55 H55A 109.5 . .
N7 C55 H55B 109.5 . .
N7 C55 H55C 109.5 . .
H55A C55 H55B 109.5 . .
H55A C55 H55C 109.5 . .
H55B C55 H55C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 Co2 2.6967(5) .
Co1 O1 2.020(2) .
Co1 O3 2.023(3) 4_676
Co1 O5 2.028(3) .
Co1 O7 2.038(3) 4_675
Co1 N1 2.044(3) .
Co2 O2 2.045(3) .
Co2 O4 2.042(3) 4_676
Co2 O6 2.017(3) .
Co2 O8 2.024(2) 4_675
Co2 N4 2.060(3) 1_465
O1 C1 1.255(4) .
O2 C1 1.260(4) .
O3 C14 1.256(4) .
O4 C14 1.261(5) .
O5 C15 1.258(5) .
O6 C15 1.250(4) .
O7 C28 1.250(4) .
O8 C28 1.262(4) .
O9 C5 1.392(5) .
O9 C8 1.381(5) .
O10 C19 1.389(5) .
O10 C22 1.382(5) .
O11 C34 1.225(5) .
O12 C41 1.212(5) .
N1 C29 1.350(4) .
N1 C33 1.326(4) .
N2 H2 0.847(18) .
N2 C31 1.393(5) .
N2 C34 1.362(5) .
N3 H3 0.890(19) .
N3 C41 1.363(5) .
N3 C42 1.396(5) .
N4 C44 1.326(5) .
N4 C45 1.304(5) .
C1 C2 1.507(5) .
C2 C3 1.386(5) .
C2 C7 1.378(5) .
C3 H3A 0.9500 .
C3 C4 1.363(6) .
C4 H4 0.9500 .
C4 C5 1.382(6) .
C5 C6 1.369(6) .
C6 H6 0.9500 .
C6 C7 1.378(6) .
C7 H7 0.9500 .
C8 C9 1.372(6) .
C8 C13 1.375(6) .
C9 H9 0.9500 .
C9 C10 1.391(6) .
C10 H10 0.9500 .
C10 C11 1.391(6) .
C11 C12 1.393(5) .
C11 C14 1.493(5) .
C12 H12 0.9500 .
C12 C13 1.378(6) .
C13 H13 0.9500 .
C15 C16 1.497(5) .
C16 C17 1.376(5) .
C16 C21 1.394(6) .
C17 H17 0.9500 .
C17 C18 1.394(6) .
C18 H18 0.9500 .
C18 C19 1.367(6) .
C19 C20 1.383(6) .
C20 H20 0.9500 .
C20 C21 1.381(6) .
C21 H21 0.9500 .
C22 C23 1.391(6) .
C22 C27 1.365(6) .
C23 H23 0.9500 .
C23 C24 1.381(5) .
C24 H24 0.9500 .
C24 C25 1.383(5) .
C25 C26 1.382(5) .
C25 C28 1.503(5) .
C26 H26 0.9500 .
C26 C27 1.388(5) .
C27 H27 0.9500 .
C29 H29 0.9500 .
C29 C30 1.383(5) .
C30 H30 0.9500 .
C30 C31 1.399(5) .
C31 C32 1.380(5) .
C32 H32 0.9500 .
C32 C33 1.366(5) .
C33 H33 0.9500 .
C34 C35 1.509(5) .
C35 C36 1.379(5) .
C35 C40 1.378(5) .
C36 H36 0.9500 .
C36 C37 1.363(4) .
C37 H37 0.9500 .
C37 C38 1.393(5) .
C38 C39 1.396(5) .
C38 C41 1.497(5) .
C39 H39 0.9500 .
C39 C40 1.379(5) .
C40 H40 0.9500 .
C42 C43 1.372(6) .
C42 C46 1.365(5) .
C43 H43 0.9500 .
C43 C44 1.383(6) .
C44 H44 0.9500 .
C45 H45 0.9500 .
C45 C46 1.389(5) .
C46 H46 0.9500 .
O13 C47 1.233(6) .
O14 C50 1.211(5) .
O15 C53 1.264(10) .
N5 C47 1.319(6) .
N5 C48 1.470(7) .
N5 C49 1.440(7) .
N6 C50 1.333(6) .
N6 C51 1.402(7) .
N6 C52 1.467(6) .
N7 C53 1.300(8) .
N7 C54 1.435(9) .
N7 C55 1.396(8) .
C47 H47 0.9500 .
C48 H48A 0.9800 .
C48 H48B 0.9800 .
C48 H48C 0.9800 .
C49 H49A 0.9800 .
C49 H49B 0.9800 .
C49 H49C 0.9800 .
C50 H50 0.9500 .
C51 H51A 0.9800 .
C51 H51B 0.9800 .
C51 H51C 0.9800 .
C52 H52A 0.9800 .
C52 H52B 0.9800 .
C52 H52C 0.9800 .
C53 H53 0.9500 .
C54 H54A 0.9800 .
C54 H54B 0.9800 .
C54 H54C 0.9800 .
C55 H55A 0.9800 .
C55 H55B 0.9800 .
C55 H55C 0.9800 .
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 O1 C1 O2 -1.2(6) .
Co1 O1 C1 C2 175.6(2) .
Co1 O3 C14 O4 8.6(5) 4_575
Co1 O3 C14 C11 -171.8(2) 4_575
Co1 O5 C15 O6 9.4(5) .
Co1 O5 C15 C16 -172.4(2) .
Co1 O7 C28 O8 -5.6(5) 4_576
Co1 O7 C28 C25 173.2(2) 4_576
Co1 N1 C29 C30 177.7(4) .
Co1 N1 C33 C32 -176.7(3) .
Co2 O2 C1 O1 2.0(5) .
Co2 O2 C1 C2 -174.8(2) .
Co2 O4 C14 O3 -8.9(5) 4_575
Co2 O4 C14 C11 171.5(2) 4_575
Co2 O6 C15 O5 -9.3(5) .
Co2 O6 C15 C16 172.5(2) .
Co2 O8 C28 O7 4.1(5) 4_576
Co2 O8 C28 C25 -174.7(2) 4_576
Co2 N4 C44 C43 176.3(6) 1_645
Co2 N4 C45 C46 -177.3(4) 1_645
O1 C1 C2 C3 -4.0(5) .
O1 C1 C2 C7 -179.8(4) .
O2 C1 C2 C3 173.0(4) .
O2 C1 C2 C7 -2.8(6) .
O5 C15 C16 C17 4.5(5) .
O5 C15 C16 C21 -173.4(3) .
O6 C15 C16 C17 -177.2(4) .
O6 C15 C16 C21 4.9(5) .
O9 C5 C6 C7 177.8(4) .
O9 C8 C9 C10 173.2(4) .
O9 C8 C13 C12 -174.4(4) .
O10 C19 C20 C21 -172.6(4) .
O10 C22 C23 C24 -176.8(4) .
O10 C22 C27 C26 176.0(4) .
O11 C34 C35 C36 12.7(6) .
O11 C34 C35 C40 -165.0(4) .
N1 C29 C30 C31 -0.4(8) .
N2 C31 C32 C33 179.3(4) .
N2 C34 C35 C36 -167.3(4) .
N2 C34 C35 C40 15.0(6) .
N3 C42 C43 C44 -179.1(6) .
N3 C42 C46 C45 178.4(4) .
N4 C45 C46 C42 -1.0(8) .
C1 C2 C3 C4 -174.9(4) .
C1 C2 C7 C6 175.2(4) .
C2 C3 C4 C5 -0.1(7) .
C3 C2 C7 C6 -0.6(6) .
C3 C4 C5 O9 -177.6(4) .
C3 C4 C5 C6 -1.2(7) .
C4 C5 C6 C7 1.6(7) .
C5 O9 C8 C9 39.0(7) .
C5 O9 C8 C13 -145.1(5) .
C5 C6 C7 C2 -0.7(7) .
C7 C2 C3 C4 1.0(6) .
C8 O9 C5 C4 -146.4(5) .
C8 O9 C5 C6 37.3(7) .
C8 C9 C10 C11 0.8(7) .
C9 C8 C13 C12 1.5(7) .
C9 C10 C11 C12 1.7(6) .
C9 C10 C11 C14 -179.2(4) .
C10 C11 C12 C13 -2.6(6) .
C10 C11 C14 O3 3.5(6) .
C10 C11 C14 O4 -176.9(4) .
C11 C12 C13 C8 1.1(7) .
C12 C11 C14 O3 -177.4(4) .
C12 C11 C14 O4 2.2(5) .
C13 C8 C9 C10 -2.4(7) .
C14 C11 C12 C13 178.2(4) .
C15 C16 C17 C18 -177.1(4) .
C15 C16 C21 C20 176.8(4) .
C16 C17 C18 C19 0.5(6) .
C17 C16 C21 C20 -1.2(6) .
C17 C18 C19 O10 172.6(4) .
C17 C18 C19 C20 -1.4(7) .
C18 C19 C20 C21 1.0(7) .
C19 O10 C22 C23 -33.7(6) .
C19 O10 C22 C27 149.8(4) .
C19 C20 C21 C16 0.3(7) .
C21 C16 C17 C18 0.8(6) .
C22 O10 C19 C18 136.2(4) .
C22 O10 C19 C20 -49.8(6) .
C22 C23 C24 C25 1.2(6) .
C23 C22 C27 C26 -0.5(7) .
C23 C24 C25 C26 -0.9(6) .
C23 C24 C25 C28 -176.5(4) .
C24 C25 C26 C27 -0.1(6) .
C24 C25 C28 O7 -0.1(5) .
C24 C25 C28 O8 178.8(3) .
C25 C26 C27 C22 0.8(6) .
C26 C25 C28 O7 -175.7(4) .
C26 C25 C28 O8 3.2(5) .
C27 C22 C23 C24 -0.5(7) .
C28 C25 C26 C27 175.5(4) .
C29 N1 C33 C32 1.1(6) .
C29 C30 C31 N2 -178.3(4) .
C29 C30 C31 C32 0.0(7) .
C30 C31 C32 C33 0.9(7) .
C31 N2 C34 O11 0.6(8) .
C31 N2 C34 C35 -179.4(4) .
C31 C32 C33 N1 -1.5(7) .
C33 N1 C29 C30 -0.2(6) .
C34 N2 C31 C30 -15.8(7) .
C34 N2 C31 C32 165.9(4) .
C34 C35 C36 C37 179.4(3) .
C34 C35 C40 C39 -180.0(4) .
C35 C36 C37 C38 1.2(5) .
C36 C35 C40 C39 2.4(6) .
C36 C37 C38 C39 0.9(6) .
C36 C37 C38 C41 179.1(4) .
C37 C38 C39 C40 -1.3(6) .
C37 C38 C41 O12 -7.1(8) .
C37 C38 C41 N3 173.9(4) .
C38 C39 C40 C35 -0.4(6) .
C39 C38 C41 O12 171.0(6) .
C39 C38 C41 N3 -8.0(7) .
C40 C35 C36 C37 -2.8(6) .
C41 N3 C42 C43 -0.6(8) .
C41 N3 C42 C46 -178.6(5) .
C41 C38 C39 C40 -179.3(4) .
C42 N3 C41 O12 -2.0(9) .
C42 N3 C41 C38 177.1(4) .
C42 C43 C44 N4 2.9(11) .
C43 C42 C46 C45 0.2(8) .
C44 N4 C45 C46 2.6(7) .
C45 N4 C44 C43 -3.6(9) .
C46 C42 C43 C44 -1.1(10) .
C48 N5 C47 O13 -175.9(5) .
C49 N5 C47 O13 -2.0(8) .
C51 N6 C50 O14 2.2(8) .
C52 N6 C50 O14 -179.0(5) .
C54 N7 C53 O15 176.8(8) .
C55 N7 C53 O15 -3.2(11) .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.250 0.251 1.050 299 60 '3/4 DMF'
2 0.250 0.751 0.450 298 60 '3/4 DMF'
3 0.750 0.249 0.550 299 60 '3/4 DMF'
4 0.750 0.749 0.950 298 60 '3/4 DMF'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.6404(11)
2 0.3596(11)
