# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_MAC-6-Co2
_database_code_depnum_ccdc_archive 'CCDC 1889606'
loop_
_audit_author_name
_audit_author_address
'Yun Ling'
;Fudan University 
China
;
_audit_update_record             
;
2019-03-02 deposited with the CCDC.	2019-03-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C18 H10 Co2 N5 O8, C2 H8 N, 3(H2 O)'
_chemical_formula_sum            'C20 H24 Co2 N6 O11'
_chemical_formula_weight         642.31

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_H-M_alt        'C 2/m'
_space_group_name_Hall           '-C 2y'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z'

_cell_length_a                   16.9139(17)
_cell_length_b                   20.364(2)
_cell_length_c                   12.255(2)
_cell_angle_alpha                90
_cell_angle_beta                 124.4410(10)
_cell_angle_gamma                90
_cell_volume                     3481.0(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    2989
_cell_measurement_theta_min      2.84
_cell_measurement_theta_max      27.49

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.226
_exptl_crystal_F_000             1312
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    1.004
_shelx_estimated_absorpt_T_min   0.787
_shelx_estimated_absorpt_T_max   0.864
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.786
_exptl_absorpt_correction_T_max  0.860
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   none
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus fiber'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            10599
_diffrn_reflns_av_unetI/netI     0.0380
_diffrn_reflns_av_R_equivalents  0.0355
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         1.770
_diffrn_reflns_theta_max         25.149
_diffrn_reflns_theta_full        25.149
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.991
_reflns_number_total             3192
_reflns_number_gt                2540
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.

 The amount of guest molecule of MAC-6-Co2 is comfirmed by 
 the charge of host framework and the TGA curve of structures.
 For the host framework of MAC-6-Co2 has a negative charge, 
 the guest molecule part contains a positive charge Me2NH2 molecule.
 The amount of water molecules in the framework is calculated from 
 the TGA curve of MAC-6-Co2. The weight loss of 15.34 % from room 
 temperature to 190 centigrade is assigned to the loss of one Me2NH2 
 molecule and three water molecules (calc. 15.59%).
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0377P)²+2.0198P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3192
_refine_ls_number_parameters     153
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0379
_refine_ls_R_factor_gt           0.0289
_refine_ls_wR_factor_ref         0.0808
_refine_ls_wR_factor_gt          0.0775
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_restrained_S_all      1.057
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
Co1 Co 0.08957(3) 0.000000 0.12867(4) 0.01723(12) Uani 1 2 d S T P . .
Co2 Co 0.500000 0.08783(2) 0.500000 0.02856(15) Uani 1 2 d S T P . .
C1 C 0.03839(16) 0.09673(11) -0.1002(2) 0.0252(5) Uani 1 1 d . . . . .
C2 C 0.07183(15) 0.15910(11) -0.1267(2) 0.0273(5) Uani 1 1 d . . . . .
C3 C 0.16480(16) 0.18020(11) -0.0330(2) 0.0318(6) Uani 1 1 d . . . . .
H3 H 0.204328 0.154864 0.042144 0.038 Uiso 1 1 calc R U . . .
C4 C 0.20011(16) 0.23890(11) -0.0496(2) 0.0333(6) Uani 1 1 d . . . . .
C5 C 0.13712(17) 0.27554(12) -0.1625(2) 0.0384(7) Uani 1 1 d . . . . .
H5 H 0.158280 0.315031 -0.175510 0.046 Uiso 1 1 calc R U . . .
C6 C 0.04383(16) 0.25530(12) -0.2564(2) 0.0342(6) Uani 1 1 d . . . . .
C7 C 0.01118(16) 0.19636(12) -0.2390(2) 0.0322(6) Uani 1 1 d . . . . .
H7 H -0.050768 0.181963 -0.301977 0.039 Uiso 1 1 calc R U . . .
C8 C -0.01908(17) 0.29900(12) -0.3739(3) 0.0417(7) Uani 1 1 d . . . . .
C9 C 0.29138(14) 0.05206(10) 0.3328(2) 0.0202(5) Uani 1 1 d . . . . .
N1 N 0.23104(16) 0.000000 0.2780(2) 0.0197(6) Uani 1 2 d S T P . .
N2 N 0.38181(11) 0.03458(8) 0.41218(16) 0.0193(4) Uani 1 1 d . . . . .
N3 N 0.26101(13) 0.11584(8) 0.30564(19) 0.0320(5) Uani 1 1 d . . . . .
H3A H 0.302021 0.147297 0.341298 0.038 Uiso 1 1 calc R U . . .
H3B H 0.200887 0.124516 0.252884 0.038 Uiso 1 1 calc R U . . .
O1 O 0.09517(11) 0.06846(8) 0.00813(16) 0.0312(4) Uani 1 1 d . . . . .
O2 O -0.04498(11) 0.07607(8) -0.18752(16) 0.0332(4) Uani 1 1 d . . . . .
O3 O 0.01631(13) 0.35618(8) -0.36224(18) 0.0504(6) Uani 1 1 d . . . . .
O4 O -0.09725(12) 0.28032(10) -0.46909(19) 0.0602(7) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
Co1 O2 2.0259(16) 5 ?
Co1 O2 2.0259(16) 2 ?
Co1 N1 2.030(2) . ?
Co1 O1 2.0718(16) 6 ?
Co1 O1 2.0718(16) . ?
Co1 Co1 2.8842(8) 5 ?
Co2 O3 1.9234(19) 8_556 ?
Co2 O3 1.9234(19) 7 ?
Co2 N2 1.9741(16) 2_656 ?
Co2 N2 1.9741(16) . ?
C1 O1 1.254(3) . ?
C1 O2 1.266(3) . ?
C1 C2 1.499(3) . ?
C2 C7 1.387(3) . ?
C2 C3 1.391(3) . ?
C3 C4 1.401(3) . ?
C4 C5 1.392(3) . ?
C4 C4 1.487(4) 7 ?
C5 C6 1.389(3) . ?
C6 C7 1.387(3) . ?
C6 C8 1.505(3) . ?
C8 O4 1.228(3) . ?
C8 O3 1.280(3) . ?
C9 N2 1.315(3) . ?
C9 N1 1.357(2) . ?
C9 N3 1.367(3) . ?
N2 N2 1.408(3) 6 ?

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
O2 Co1 O2 99.75(10) 5 2 ?
O2 Co1 N1 99.53(7) 5 . ?
O2 Co1 N1 99.53(7) 2 . ?
O2 Co1 O1 85.16(7) 5 6 ?
O2 Co1 O1 160.85(7) 2 6 ?
N1 Co1 O1 97.86(7) . 6 ?
O2 Co1 O1 160.85(7) 5 . ?
O2 Co1 O1 85.16(7) 2 . ?
N1 Co1 O1 97.86(7) . . ?
O1 Co1 O1 84.58(10) 6 . ?
O2 Co1 Co1 90.96(5) 5 5 ?
O2 Co1 Co1 90.96(5) 2 5 ?
N1 Co1 Co1 163.63(8) . 5 ?
O1 Co1 Co1 70.35(5) 6 5 ?
O1 Co1 Co1 70.35(5) . 5 ?
O3 Co2 O3 107.29(12) 8_556 7 ?
O3 Co2 N2 104.41(7) 8_556 2_656 ?
O3 Co2 N2 113.73(8) 7 2_656 ?
O3 Co2 N2 113.73(8) 8_556 . ?
O3 Co2 N2 104.41(7) 7 . ?
N2 Co2 N2 113.35(9) 2_656 . ?
O1 C1 O2 124.2(2) . . ?
O1 C1 C2 117.48(19) . . ?
O2 C1 C2 118.3(2) . . ?
C7 C2 C3 120.4(2) . . ?
C7 C2 C1 121.37(19) . . ?
C3 C2 C1 118.2(2) . . ?
C2 C3 C4 121.3(2) . . ?
C5 C4 C3 116.9(2) . . ?
C5 C4 C4 121.8(3) . 7 ?
C3 C4 C4 121.4(3) . 7 ?
C6 C5 C4 122.4(2) . . ?
C7 C6 C5 119.6(2) . . ?
C7 C6 C8 122.1(2) . . ?
C5 C6 C8 118.3(2) . . ?
C6 C7 C2 119.4(2) . . ?
O4 C8 O3 124.9(2) . . ?
O4 C8 C6 121.6(2) . . ?
O3 C8 C6 113.5(2) . . ?
N2 C9 N1 112.90(18) . . ?
N2 C9 N3 123.85(19) . . ?
N1 C9 N3 123.23(18) . . ?
C9 N1 C9 102.8(2) 6 . ?
C9 N1 Co1 128.27(11) 6 . ?
C9 N1 Co1 128.27(11) . . ?
C9 N2 N2 105.71(11) . 6 ?
C9 N2 Co2 130.55(14) . . ?
N2 N2 Co2 123.32(5) 6 . ?
C1 O1 Co1 138.32(15) . . ?
C1 O2 Co1 114.45(14) . 5 ?
C8 O3 Co2 128.00(18) . 7 ?

_refine_diff_density_max         0.410
_refine_diff_density_min         -0.374
_refine_diff_density_rms         0.051

# SQUEEZE RESULTS (Version = 220119)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
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 -0.011 0.500 -0.011 954 237 ' '
2 0.325 0.000 -0.175 943 236 ' '
# Missing Reflections Below sin(th)/lambda = 0.25
loop_
_platon_missing_refln_index_h
_platon_missing_refln_index_k
_platon_missing_refln_index_l
_platon_missing_refln_theta
4 4 0 7.095
3 5 0 6.661
4 6 0 8.401
-7 1 1 9.324
-1 1 1 1.966
-4 4 1 6.404
-1 3 2 4.556
-3 7 2 8.054
-1 7 2 7.815
0 4 3 7.267
-2 6 3 7.840
-6 0 4 7.887
-4 0 5 8.338
-2 0 5 8.794
0 0 5 10.126
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          ?

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_MAC-6'-Co2
_database_code_depnum_ccdc_archive 'CCDC 1889607'
loop_
_audit_author_name
_audit_author_address
'Yun Ling'
;Fudan University 
China
;
_audit_update_record             
;
2019-03-04 deposited with the CCDC.	2019-03-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C18 H11 Co2 N5 O8.5, C2 H8 N, H2 O'
_chemical_formula_sum            'C20 H21 Co2 N6 O9.50'
_chemical_formula_weight         615.29

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'
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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           7
_space_group_name_H-M_alt        'P c'
_space_group_name_Hall           'P -2yc'

_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. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'

_cell_length_a                   8.097(3)
_cell_length_b                   21.414(9)
_cell_length_c                   14.114(6)
_cell_angle_alpha                90
_cell_angle_beta                 105.123(5)
_cell_angle_gamma                90
_cell_volume                     2362.5(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    5953
_cell_measurement_theta_min      2.42
_cell_measurement_theta_max      27.48

_exptl_crystal_description       block
_exptl_crystal_colour            violet
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.724
_exptl_crystal_F_000             1244
_exptl_transmission_factor_min   0.753
_exptl_transmission_factor_max   0.863
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    1.471
_shelx_estimated_absorpt_T_min   0.757
_shelx_estimated_absorpt_T_max   0.867
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.753
_exptl_absorpt_correction_T_max  0.863
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            16339
_diffrn_reflns_av_unetI/netI     0.1082
_diffrn_reflns_av_R_equivalents  0.0734
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         0.951
_diffrn_reflns_theta_max         25.149
_diffrn_reflns_theta_full        25.149
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             8198
_reflns_number_gt                5918
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.994
_reflns_Friedel_fraction_max     0.993
_reflns_Friedel_fraction_full    0.993

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
; 
 Refined as a 2-component inversion twin. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0623P)²+76.3045P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
; 
 Refined as an inversion twin. 
;
_refine_ls_abs_structure_Flack   0.48(8)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         8198
_refine_ls_number_parameters     609
_refine_ls_number_restraints     235
_refine_ls_R_factor_all          0.1611
_refine_ls_R_factor_gt           0.1145
_refine_ls_wR_factor_ref         0.3095
_refine_ls_wR_factor_gt          0.2784
_refine_ls_goodness_of_fit_ref   1.132
_refine_ls_restrained_S_all      1.124
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.001

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 0.662(3) 0.9487(14) 0.686(2) 0.028(6) Uani 1 1 d . U . . .
C2 C 0.543(4) 0.9975(14) 0.631(2) 0.033(7) Uani 1 1 d . U . . .
C3 C 0.535(3) 1.0570(14) 0.664(2) 0.026(6) Uani 1 1 d . U . . .
H3 H 0.604441 1.067569 0.725337 0.032 Uiso 1 1 calc R U . . .
C4 C 0.428(4) 1.1028(15) 0.611(2) 0.038(8) Uani 1 1 d . U . . .
C5 C 0.413(4) 1.1674(13) 0.644(2) 0.025(6) Uani 1 1 d . U . . .
C6 C 0.331(4) 1.0871(14) 0.517(2) 0.031(7) Uani 1 1 d . U . . .
H6 H 0.258840 1.116593 0.478766 0.038 Uiso 1 1 calc R U . . .
C7 C 0.341(3) 1.0273(13) 0.4799(18) 0.022(6) Uani 1 1 d . U . . .
C8 C 0.441(4) 0.9834(14) 0.5321(19) 0.031(7) Uani 1 1 d . U . . .
H8 H 0.446354 0.943941 0.505557 0.037 Uiso 1 1 calc R U . . .
C9 C 0.238(4) 1.0126(13) 0.3765(18) 0.028(6) Uani 1 1 d . U . . .
C10 C 0.195(3) 1.0571(13) 0.3040(18) 0.027(6) Uani 1 1 d . U . . .
H10 H 0.217657 1.098977 0.319636 0.032 Uiso 1 1 calc R U . . .
C11 C 0.114(4) 1.0399(14) 0.206(2) 0.034(7) Uani 1 1 d . U . . .
C12 C 0.086(4) 1.0922(15) 0.133(2) 0.041(8) Uani 1 1 d . U . . .
C13 C 0.062(3) 0.9785(12) 0.1846(18) 0.025(6) Uani 1 1 d . U . . .
H13 H 0.005501 0.968032 0.120332 0.030 Uiso 1 1 calc R U . . .
C14 C 0.090(3) 0.9337(13) 0.2538(18) 0.024(5) Uani 1 1 d . U . . .
C15 C 0.175(3) 0.9495(14) 0.354(2) 0.028(6) Uani 1 1 d . U . . .
H15 H 0.189620 0.919637 0.403433 0.033 Uiso 1 1 calc R U . . .
C16 C 0.035(3) 0.8689(13) 0.2325(17) 0.025(6) Uani 1 1 d . U . . .
C17 C 0.897(4) 0.5424(14) 0.705(2) 0.034(7) Uani 1 1 d . U . . .
C18 C 1.020(3) 0.4923(12) 0.7608(18) 0.021(5) Uani 1 1 d . U . . .
C19 C 1.031(4) 0.4343(14) 0.717(2) 0.033(7) Uani 1 1 d . U . . .
H19 H 0.965117 0.425019 0.654591 0.040 Uiso 1 1 calc R U . . .
C20 C 1.147(3) 0.3900(13) 0.7732(19) 0.022(6) Uani 1 1 d . U . . .
C21 C 1.156(3) 0.3272(13) 0.7331(19) 0.021(6) Uani 1 1 d . U . . .
C22 C 1.240(3) 0.4055(13) 0.866(2) 0.020(5) Uani 1 1 d . U . . .
H22 H 1.313526 0.375864 0.902776 0.024 Uiso 1 1 calc R U . . .
C23 C 1.228(3) 0.4631(13) 0.9092(19) 0.025(6) Uani 1 1 d . U . . .
C24 C 1.115(3) 0.5052(13) 0.850(2) 0.022(6) Uani 1 1 d . . . . .
H24 H 1.105912 0.544875 0.874958 0.027 Uiso 1 1 calc R U . . .
C25 C 1.319(2) 0.4762(7) 1.0143(8) 0.024(6) Uani 1 1 d G U . . .
C26 C 1.358(2) 0.5378(6) 1.0422(10) 0.018(5) Uiso 1 1 d G . . . .
H26 H 1.332142 0.569506 0.995670 0.021 Uiso 1 1 calc R U . . .
C27 C 1.437(2) 0.5520(5) 1.1396(11) 0.030(6) Uani 1 1 d G U . . .
C29 C 1.476(2) 0.5046(7) 1.2092(8) 0.026(6) Uani 1 1 d G U . . .
H29 H 1.528671 0.514145 1.274396 0.032 Uiso 1 1 calc R U . . .
C30 C 1.437(2) 0.4430(6) 1.1813(10) 0.022(6) Uani 1 1 d G U . . .
C32 C 1.358(2) 0.4288(5) 1.0839(11) 0.022(6) Uani 1 1 d G U . . .
H32 H 1.331883 0.387551 1.065250 0.027 Uiso 1 1 calc R U . . .
C28 C 1.483(4) 0.6164(14) 1.172(2) 0.032(6) Uani 1 1 d . U . . .
C31 C 1.465(4) 0.3916(13) 1.2556(18) 0.025(6) Uani 1 1 d . U . . .
C33 C 0.677(3) 0.7828(13) 0.468(2) 0.020(5) Uiso 1 1 d . . . . .
C34 C 0.677(4) 0.6842(13) 0.487(2) 0.024(6) Uiso 1 1 d . . . . .
C35 C 0.906(3) 0.8107(14) 0.8975(19) 0.025(6) Uani 1 1 d . . . . .
C36 C 0.943(3) 0.7118(13) 0.904(2) 0.018(5) Uiso 1 1 d . . . . .
C37 C 0.324(7) 0.202(2) 0.029(4) 0.097(19) Uani 1 1 d . . . . .
H37A H 0.371326 0.195557 -0.025996 0.146 Uiso 1 1 calc R U . . .
H37B H 0.352391 0.167401 0.073161 0.146 Uiso 1 1 calc R U . . .
H37C H 0.371799 0.239727 0.062652 0.146 Uiso 1 1 calc R U . . .
C38 C 0.070(5) 0.2736(17) -0.021(3) 0.062(11) Uani 1 1 d . . . . .
H38A H 0.089886 0.294206 0.041232 0.092 Uiso 1 1 calc R U . . .
H38B H -0.050283 0.272982 -0.052369 0.092 Uiso 1 1 calc R U . . .
H38C H 0.128865 0.295573 -0.061869 0.092 Uiso 1 1 calc R U . . .
C39 C 0.303(4) 0.247(2) 0.347(3) 0.070(13) Uani 1 1 d . . . . .
H39A H 0.223996 0.223684 0.372692 0.105 Uiso 1 1 calc R U . . .
H39B H 0.375776 0.219056 0.323147 0.105 Uiso 1 1 calc R U . . .
H39C H 0.240935 0.272890 0.293523 0.105 Uiso 1 1 calc R U . . .
C40 C 0.583(4) 0.2645(16) 0.463(2) 0.046(8) Uiso 1 1 d . . . . .
H40A H 0.580089 0.225992 0.497200 0.069 Uiso 1 1 calc R U . . .
H40B H 0.650569 0.294528 0.506893 0.069 Uiso 1 1 calc R U . . .
H40C H 0.632204 0.257429 0.408932 0.069 Uiso 1 1 calc R U . . .
Co1 Co 0.8333(4) 0.83165(19) 0.6777(2) 0.0278(9) Uani 1 1 d . . . . .
Co2 Co 0.7503(4) 0.66608(18) 0.7037(2) 0.0267(9) Uani 1 1 d . . . . .
Co3 Co 1.0953(4) 0.77106(19) 1.1040(2) 0.0262(9) Uani 1 1 d . . . . .
Co4 Co 0.5370(5) 0.72160(19) 0.2640(2) 0.0291(9) Uani 1 1 d D . . . .
N1 N 0.734(3) 0.7713(11) 0.5684(18) 0.027(5) Uani 1 1 d . U . . .
N2 N 0.734(3) 0.7060(11) 0.5787(17) 0.024(5) Uani 1 1 d . U . . .
N3 N 0.636(3) 0.7312(11) 0.4180(19) 0.031(6) Uani 1 1 d . U . . .
N4 N 0.661(3) 0.8418(13) 0.4360(17) 0.038(6) Uani 1 1 d . U . . .
H4A H 0.617196 0.849667 0.374783 0.045 Uiso 1 1 calc R U . . .
H4B H 0.693635 0.871964 0.476787 0.045 Uiso 1 1 calc R U . . .
N5 N 0.656(3) 0.6244(11) 0.4683(18) 0.030(5) Uiso 1 1 d . . . . .
H5A H 0.679552 0.597872 0.515746 0.036 Uiso 1 1 calc R U . . .
H5B H 0.618967 0.611542 0.408789 0.036 Uiso 1 1 calc R U . . .
N6 N 0.850(3) 0.7893(11) 0.8058(15) 0.022(5) Uani 1 1 d . U . . .
N7 N 0.875(3) 0.7251(12) 0.8081(18) 0.030(6) Uani 1 1 d . U . . .
N8 N 0.967(3) 0.7640(11) 0.9616(16) 0.020(5) Uani 1 1 d . U . . .
N9 N 0.899(3) 0.8709(11) 0.9245(19) 0.034(6) Uiso 1 1 d . . . . .
H9A H 0.857213 0.898785 0.881126 0.041 Uiso 1 1 calc R U . . .
H9B H 0.937639 0.881363 0.985117 0.041 Uiso 1 1 calc R U . . .
N10 N 1.000(3) 0.6553(11) 0.9406(18) 0.028(5) Uiso 1 1 d . . . . .
H10A H 0.995288 0.623982 0.901852 0.033 Uiso 1 1 calc R U . . .
H10B H 1.042242 0.650642 1.002826 0.033 Uiso 1 1 calc R U . . .
N11 N 0.135(4) 0.2084(13) -0.0061(19) 0.054(8) Uani 1 1 d . . . . .
H11A H 0.088573 0.189970 0.037127 0.065 Uiso 1 1 calc R U . . .
H11B H 0.100000 0.187929 -0.062613 0.065 Uiso 1 1 calc R U . . .
N12 N 0.411(4) 0.2880(13) 0.426(2) 0.044(7) Uiso 1 1 d . . . . .
H12A H 0.415229 0.326360 0.402666 0.052 Uiso 1 1 calc R U . . .
H12B H 0.361722 0.290522 0.475625 0.052 Uiso 1 1 calc R U . . .
O1 O 0.678(3) 0.8999(11) 0.6352(17) 0.044(6) Uani 1 1 d . . . . .
O2 O 0.737(3) 0.9574(10) 0.7708(14) 0.035(5) Uani 1 1 d . U . . .
O3 O 0.502(3) 1.1834(9) 0.7316(13) 0.030(5) Uani 1 1 d . . . . .
O4 O 0.324(2) 1.2062(10) 0.5886(14) 0.025(4) Uani 1 1 d . . . . .
O5 O 0.082(4) 1.0806(11) 0.0473(14) 0.054(7) Uani 1 1 d . . . . .
O6 O 0.058(2) 1.1475(10) 0.1555(14) 0.026(4) Uani 1 1 d . . . . .
O7 O 0.019(3) 0.8524(9) 0.1437(14) 0.031(5) Uiso 1 1 d . . . . .
O8 O 0.017(3) 0.8328(10) 0.2970(14) 0.043(5) Uani 1 1 d . . . . .
O9 O 0.885(3) 0.5912(10) 0.7471(16) 0.046(6) Uani 1 1 d . . . . .
O10 O 0.819(3) 0.5337(9) 0.6152(16) 0.034(5) Uiso 1 1 d . . . . .
O11 O 1.047(3) 0.3116(9) 0.6540(16) 0.035(5) Uani 1 1 d . . . . .
O12 O 1.287(2) 0.2916(9) 0.7721(13) 0.021(4) Uani 1 1 d . . . . .
O13 O 1.529(3) 0.3396(10) 1.2348(16) 0.036(5) Uani 1 1 d . . . . .
O14 O 1.430(3) 0.4014(11) 1.3345(15) 0.044(6) Uani 1 1 d . . . . .
O15 O 1.577(3) 0.6258(10) 1.2613(15) 0.044(6) Uani 1 1 d . . . . .
O16 O 1.434(3) 0.6616(9) 1.1186(15) 0.038(5) Uani 1 1 d . . . . .
O17 O 0.7715(18) 0.7368(10) 0.2326(14) 0.038(5) Uani 1 1 d D . . . .
H17A H 0.821535 0.775277 0.218692 0.045 Uiso 1 1 d DR U . . .
H17B H 0.871363 0.711120 0.246952 0.045 Uiso 1 1 d DR U . . .
O18 O 0.779(3) 0.9734(12) 0.4448(16) 0.056(7) Uani 1 1 d . . . . .
O19 O 0.753(5) 0.5603(18) 0.975(3) 0.100(11) Uiso 1 1 d . . . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

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 O2 1.21(3) . ?
C1 O1 1.29(4) . ?
C1 C2 1.50(4) . ?
C2 C3 1.36(4) . ?
C2 C8 1.45(4) . ?
C3 C4 1.39(4) . ?
C4 C6 1.40(4) . ?
C4 C5 1.47(4) . ?
C5 O4 1.23(3) . ?
C5 O3 1.31(3) . ?
C6 C7 1.39(4) . ?
C7 C8 1.33(4) . ?
C7 C9 1.51(3) . ?
C9 C10 1.38(4) . ?
C9 C15 1.45(4) . ?
C10 C11 1.42(4) . ?
C11 C13 1.39(4) . ?
C11 C12 1.50(4) . ?
C12 O5 1.23(4) . ?
C12 O6 1.26(4) . ?
C13 C14 1.35(4) . ?
C14 C15 1.44(3) . ?
C14 C16 1.46(4) . ?
C16 O8 1.23(3) . ?
C16 O7 1.27(3) . ?
C17 O9 1.22(4) . ?
C17 O10 1.27(4) . ?
C17 C18 1.54(4) . ?
C18 C24 1.32(4) . ?
C18 C19 1.40(4) . ?
C19 C20 1.42(4) . ?
C20 C22 1.37(4) . ?
C20 C21 1.47(4) . ?
C21 O11 1.27(3) . ?
C21 O12 1.30(3) . ?
C22 C23 1.39(4) . ?
C23 C24 1.40(4) . ?
C23 C25 1.50(3) . ?
C25 C26 1.3900 . ?
C25 C32 1.3900 . ?
C26 C27 1.3900 . ?
C27 C29 1.3900 . ?
C27 C28 1.47(3) . ?
C29 C30 1.3900 . ?
C30 C32 1.3900 . ?
C30 C31 1.50(3) . ?
C28 O16 1.23(4) . ?
C28 O15 1.30(3) . ?
C31 O14 1.24(3) . ?
C31 O13 1.29(3) . ?
C33 N3 1.30(4) . ?
C33 N4 1.33(4) . ?
C33 N1 1.40(4) . ?
C34 N5 1.31(4) . ?
C34 N2 1.34(4) . ?
C34 N3 1.38(4) . ?
C35 N6 1.34(3) . ?
C35 N9 1.35(4) . ?
C35 N8 1.35(4) . ?
C36 N10 1.35(4) . ?
C36 N7 1.35(4) . ?
C36 N8 1.37(4) . ?
C37 N11 1.49(6) . ?
C38 N11 1.49(5) . ?
C39 N12 1.51(4) . ?
C40 N12 1.44(4) . ?
Co1 O1 1.92(2) . ?
Co1 O6 1.973(18) 2_675 ?
Co1 N6 1.99(2) . ?
Co1 N1 2.01(2) . ?
Co2 N2 1.93(2) . ?
Co2 O9 1.95(2) . ?
Co2 O13 1.96(2) 2_464 ?
Co2 N7 2.00(3) . ?
Co3 O7 1.98(2) 1_656 ?
Co3 O11 1.98(2) 2_565 ?
Co3 O4 1.984(18) 2_675 ?
Co3 N8 2.01(2) . ?
Co4 O12 2.076(17) 2_464 ?
Co4 O15 2.08(2) 1_454 ?
Co4 O17 2.085(11) . ?
Co4 O3 2.089(19) 2_574 ?
Co4 N3 2.12(3) . ?
Co4 O16 2.38(2) 1_454 ?
N1 N2 1.41(3) . ?
N6 N7 1.39(3) . ?

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
O2 C1 O1 125(3) . . ?
O2 C1 C2 120(3) . . ?
O1 C1 C2 115(3) . . ?
C3 C2 C8 117(3) . . ?
C3 C2 C1 124(3) . . ?
C8 C2 C1 119(3) . . ?
C2 C3 C4 124(3) . . ?
C6 C4 C3 117(3) . . ?
C6 C4 C5 117(3) . . ?
C3 C4 C5 126(3) . . ?
O4 C5 O3 121(3) . . ?
O4 C5 C4 121(3) . . ?
O3 C5 C4 118(3) . . ?
C4 C6 C7 120(3) . . ?
C8 C7 C6 122(3) . . ?
C8 C7 C9 119(2) . . ?
C6 C7 C9 119(2) . . ?
C7 C8 C2 120(3) . . ?
C10 C9 C15 118(2) . . ?
C10 C9 C7 123(2) . . ?
C15 C9 C7 119(2) . . ?
C9 C10 C11 121(3) . . ?
C13 C11 C10 119(3) . . ?
C13 C11 C12 125(3) . . ?
C10 C11 C12 115(3) . . ?
O5 C12 O6 119(3) . . ?
O5 C12 C11 119(3) . . ?
O6 C12 C11 122(3) . . ?
C14 C13 C11 122(2) . . ?
C13 C14 C15 119(3) . . ?
C13 C14 C16 123(2) . . ?
C15 C14 C16 118(2) . . ?
C14 C15 C9 119(3) . . ?
O8 C16 O7 123(3) . . ?
O8 C16 C14 122(2) . . ?
O7 C16 C14 114(2) . . ?
O9 C17 O10 122(3) . . ?
O9 C17 C18 118(2) . . ?
O10 C17 C18 120(3) . . ?
C24 C18 C19 121(2) . . ?
C24 C18 C17 119(2) . . ?
C19 C18 C17 120(2) . . ?
C18 C19 C20 117(3) . . ?
C22 C20 C19 119(3) . . ?
C22 C20 C21 121(2) . . ?
C19 C20 C21 119(2) . . ?
O11 C21 O12 121(2) . . ?
O11 C21 C20 119(2) . . ?
O12 C21 C20 119(2) . . ?
C20 C22 C23 123(3) . . ?
C22 C23 C24 115(2) . . ?
C22 C23 C25 122(2) . . ?
C24 C23 C25 123(2) . . ?
C18 C24 C23 124(3) . . ?
C26 C25 C32 120.0 . . ?
C26 C25 C23 118.3(15) . . ?
C32 C25 C23 121.7(15) . . ?
C25 C26 C27 120.0 . . ?
C29 C27 C26 120.0 . . ?
C29 C27 C28 118.1(15) . . ?
C26 C27 C28 121.9(15) . . ?
C27 C29 C30 120.0 . . ?
C32 C30 C29 120.0 . . ?
C32 C30 C31 118.6(14) . . ?
C29 C30 C31 121.2(14) . . ?
C30 C32 C25 120.0 . . ?
O16 C28 O15 119(3) . . ?
O16 C28 C27 122(2) . . ?
O15 C28 C27 119(3) . . ?
O14 C31 O13 123(3) . . ?
O14 C31 C30 118(2) . . ?
O13 C31 C30 118(2) . . ?
N3 C33 N4 129(3) . . ?
N3 C33 N1 111(2) . . ?
N4 C33 N1 119(2) . . ?
N5 C34 N2 122(3) . . ?
N5 C34 N3 126(3) . . ?
N2 C34 N3 113(3) . . ?
N6 C35 N9 125(3) . . ?
N6 C35 N8 112(3) . . ?
N9 C35 N8 123(2) . . ?
N10 C36 N7 126(3) . . ?
N10 C36 N8 122(2) . . ?
N7 C36 N8 113(2) . . ?
O1 Co1 O6 109.5(10) . 2_675 ?
O1 Co1 N6 120.9(10) . . ?
O6 Co1 N6 113.5(9) 2_675 . ?
O1 Co1 N1 98.7(10) . . ?
O6 Co1 N1 102.9(10) 2_675 . ?
N6 Co1 N1 108.8(10) . . ?
N2 Co2 O9 123.3(10) . . ?
N2 Co2 O13 112.7(10) . 2_464 ?
O9 Co2 O13 110.4(11) . 2_464 ?
N2 Co2 N7 107.0(10) . . ?
O9 Co2 N7 98.9(9) . . ?
O13 Co2 N7 101.0(10) 2_464 . ?
O7 Co3 O11 125.4(9) 1_656 2_565 ?
O7 Co3 O4 100.8(8) 1_656 2_675 ?
O11 Co3 O4 122.3(9) 2_565 2_675 ?
O7 Co3 N8 103.4(9) 1_656 . ?
O11 Co3 N8 101.0(9) 2_565 . ?
O4 Co3 N8 99.3(9) 2_675 . ?
O12 Co4 O15 91.5(9) 2_464 1_454 ?
O12 Co4 O17 171.1(7) 2_464 . ?
O15 Co4 O17 89.7(9) 1_454 . ?
O12 Co4 O3 93.8(8) 2_464 2_574 ?
O15 Co4 O3 166.0(8) 1_454 2_574 ?
O17 Co4 O3 83.1(8) . 2_574 ?
O12 Co4 N3 94.0(9) 2_464 . ?
O15 Co4 N3 95.5(9) 1_454 . ?
O17 Co4 N3 94.7(9) . . ?
O3 Co4 N3 97.1(8) 2_574 . ?
O12 Co4 O16 81.1(8) 2_464 1_454 ?
O15 Co4 O16 58.2(7) 1_454 1_454 ?
O17 Co4 O16 92.0(8) . 1_454 ?
O3 Co4 O16 109.9(7) 2_574 1_454 ?
N3 Co4 O16 152.8(8) . 1_454 ?
C33 N1 N2 106(2) . . ?
C33 N1 Co1 128.7(19) . . ?
N2 N1 Co1 124.7(18) . . ?
C34 N2 N1 105(2) . . ?
C34 N2 Co2 130.7(19) . . ?
N1 N2 Co2 122.1(17) . . ?
C33 N3 C34 105(3) . . ?
C33 N3 Co4 127(2) . . ?
C34 N3 Co4 127(2) . . ?
C35 N6 N7 108(2) . . ?
C35 N6 Co1 130.5(19) . . ?
N7 N6 Co1 116.5(17) . . ?
C36 N7 N6 104(2) . . ?
C36 N7 Co2 127(2) . . ?
N6 N7 Co2 124.4(17) . . ?
C35 N8 C36 104(2) . . ?
C35 N8 Co3 128.1(19) . . ?
C36 N8 Co3 127.8(19) . . ?
C37 N11 C38 115(3) . . ?
C40 N12 C39 112(3) . . ?
C1 O1 Co1 126.5(19) . . ?
C5 O3 Co4 118.1(17) . 2_575 ?
C5 O4 Co3 120.2(18) . 2_474 ?
C12 O6 Co1 119(2) . 2_474 ?
C16 O7 Co3 124.2(18) . 1_454 ?
C17 O9 Co2 131(2) . . ?
C21 O11 Co3 113.0(18) . 2_564 ?
C21 O12 Co4 138.7(18) . 2_665 ?
C31 O13 Co2 123(2) . 2_665 ?
C28 O15 Co4 96.5(18) . 1_656 ?
C28 O16 Co4 84.7(16) . 1_656 ?

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
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 C1 C2 C3 13(5) . . . . ?
O1 C1 C2 C3 -166(3) . . . . ?
O2 C1 C2 C8 -174(3) . . . . ?
O1 C1 C2 C8 7(4) . . . . ?
C8 C2 C3 C4 4(5) . . . . ?
C1 C2 C3 C4 178(3) . . . . ?
C2 C3 C4 C6 -3(5) . . . . ?
C2 C3 C4 C5 179(3) . . . . ?
C6 C4 C5 O4 -3(4) . . . . ?
C3 C4 C5 O4 174(3) . . . . ?
C6 C4 C5 O3 180(3) . . . . ?
C3 C4 C5 O3 -3(5) . . . . ?
C3 C4 C6 C7 1(5) . . . . ?
C5 C4 C6 C7 178(3) . . . . ?
C4 C6 C7 C8 1(5) . . . . ?
C4 C6 C7 C9 -178(3) . . . . ?
C6 C7 C8 C2 0(5) . . . . ?
C9 C7 C8 C2 179(3) . . . . ?
C3 C2 C8 C7 -3(4) . . . . ?
C1 C2 C8 C7 -176(3) . . . . ?
C8 C7 C9 C10 -151(3) . . . . ?
C6 C7 C9 C10 28(4) . . . . ?
C8 C7 C9 C15 33(4) . . . . ?
C6 C7 C9 C15 -148(3) . . . . ?
C15 C9 C10 C11 -10(4) . . . . ?
C7 C9 C10 C11 173(3) . . . . ?
C9 C10 C11 C13 8(4) . . . . ?
C9 C10 C11 C12 -176(3) . . . . ?
C13 C11 C12 O5 -31(5) . . . . ?
C10 C11 C12 O5 152(3) . . . . ?
C13 C11 C12 O6 145(3) . . . . ?
C10 C11 C12 O6 -31(4) . . . . ?
C10 C11 C13 C14 -3(4) . . . . ?
C12 C11 C13 C14 -179(3) . . . . ?
C11 C13 C14 C15 1(4) . . . . ?
C11 C13 C14 C16 -180(3) . . . . ?
C13 C14 C15 C9 -4(4) . . . . ?
C16 C14 C15 C9 177(2) . . . . ?
C10 C9 C15 C14 8(4) . . . . ?
C7 C9 C15 C14 -175(2) . . . . ?
C13 C14 C16 O8 -159(3) . . . . ?
C15 C14 C16 O8 20(4) . . . . ?
C13 C14 C16 O7 25(4) . . . . ?
C15 C14 C16 O7 -156(2) . . . . ?
O9 C17 C18 C24 -4(5) . . . . ?
O10 C17 C18 C24 172(3) . . . . ?
O9 C17 C18 C19 177(3) . . . . ?
O10 C17 C18 C19 -8(5) . . . . ?
C24 C18 C19 C20 1(4) . . . . ?
C17 C18 C19 C20 -180(3) . . . . ?
C18 C19 C20 C22 1(4) . . . . ?
C18 C19 C20 C21 176(2) . . . . ?
C22 C20 C21 O11 168(3) . . . . ?
C19 C20 C21 O11 -7(4) . . . . ?
C22 C20 C21 O12 -20(4) . . . . ?
C19 C20 C21 O12 164(3) . . . . ?
C19 C20 C22 C23 -1(4) . . . . ?
C21 C20 C22 C23 -177(2) . . . . ?
C20 C22 C23 C24 0(4) . . . . ?
C20 C22 C23 C25 174(2) . . . . ?
C19 C18 C24 C23 -2(4) . . . . ?
C17 C18 C24 C23 178(3) . . . . ?
C22 C23 C24 C18 2(4) . . . . ?
C25 C23 C24 C18 -172(2) . . . . ?
C22 C23 C25 C26 156(2) . . . . ?
C24 C23 C25 C26 -30(3) . . . . ?
C22 C23 C25 C32 -27(3) . . . . ?
C24 C23 C25 C32 147(2) . . . . ?
C32 C25 C26 C27 0.0 . . . . ?
C23 C25 C26 C27 177.7(18) . . . . ?
C25 C26 C27 C29 0.0 . . . . ?
C25 C26 C27 C28 179(2) . . . . ?
C26 C27 C29 C30 0.0 . . . . ?
C28 C27 C29 C30 -179(2) . . . . ?
C27 C29 C30 C32 0.0 . . . . ?
C27 C29 C30 C31 -175.4(19) . . . . ?
C29 C30 C32 C25 0.0 . . . . ?
C31 C30 C32 C25 175.5(18) . . . . ?
C26 C25 C32 C30 0.0 . . . . ?
C23 C25 C32 C30 -177.6(18) . . . . ?
C29 C27 C28 O16 -171(2) . . . . ?
C26 C27 C28 O16 10(4) . . . . ?
C29 C27 C28 O15 9(3) . . . . ?
C26 C27 C28 O15 -170(2) . . . . ?
C32 C30 C31 O14 -135(2) . . . . ?
C29 C30 C31 O14 41(3) . . . . ?
C32 C30 C31 O13 46(3) . . . . ?
C29 C30 C31 O13 -138(2) . . . . ?
N3 C33 N1 N2 3(3) . . . . ?
N4 C33 N1 N2 179(2) . . . . ?
N3 C33 N1 Co1 174(2) . . . . ?
N4 C33 N1 Co1 -11(4) . . . . ?
N5 C34 N2 N1 -178(2) . . . . ?
N3 C34 N2 N1 -1(3) . . . . ?
N5 C34 N2 Co2 -16(4) . . . . ?
N3 C34 N2 Co2 161(2) . . . . ?
C33 N1 N2 C34 -1(3) . . . . ?
Co1 N1 N2 C34 -172.2(19) . . . . ?
C33 N1 N2 Co2 -165.1(17) . . . . ?
Co1 N1 N2 Co2 24(3) . . . . ?
N4 C33 N3 C34 -179(3) . . . . ?
N1 C33 N3 C34 -4(3) . . . . ?
N4 C33 N3 Co4 4(4) . . . . ?
N1 C33 N3 Co4 178.4(18) . . . . ?
N5 C34 N3 C33 -180(3) . . . . ?
N2 C34 N3 C33 3(3) . . . . ?
N5 C34 N3 Co4 -2(4) . . . . ?
N2 C34 N3 Co4 -179.1(18) . . . . ?
N9 C35 N6 N7 -179(3) . . . . ?
N8 C35 N6 N7 0(3) . . . . ?
N9 C35 N6 Co1 28(4) . . . . ?
N8 C35 N6 Co1 -152.7(19) . . . . ?
N10 C36 N7 N6 -175(2) . . . . ?
N8 C36 N7 N6 -2(3) . . . . ?
N10 C36 N7 Co2 28(4) . . . . ?
N8 C36 N7 Co2 -159.2(19) . . . . ?
C35 N6 N7 C36 1(3) . . . . ?
Co1 N6 N7 C36 158.2(18) . . . . ?
C35 N6 N7 Co2 159.1(19) . . . . ?
Co1 N6 N7 Co2 -44(3) . . . . ?
N6 C35 N8 C36 -1(3) . . . . ?
N9 C35 N8 C36 178(2) . . . . ?
N6 C35 N8 Co3 170.8(17) . . . . ?
N9 C35 N8 Co3 -10(4) . . . . ?
N10 C36 N8 C35 175(2) . . . . ?
N7 C36 N8 C35 2(3) . . . . ?
N10 C36 N8 Co3 3(4) . . . . ?
N7 C36 N8 Co3 -170.1(19) . . . . ?
O2 C1 O1 Co1 -5(5) . . . . ?
C2 C1 O1 Co1 174(2) . . . . ?
O4 C5 O3 Co4 -14(4) . . . 2_575 ?
C4 C5 O3 Co4 163(2) . . . 2_575 ?
O3 C5 O4 Co3 -80(3) . . . 2_474 ?
C4 C5 O4 Co3 102(3) . . . 2_474 ?
O5 C12 O6 Co1 104(3) . . . 2_474 ?
C11 C12 O6 Co1 -73(3) . . . 2_474 ?
O8 C16 O7 Co3 -38(4) . . . 1_454 ?
C14 C16 O7 Co3 138.1(19) . . . 1_454 ?
O10 C17 O9 Co2 4(6) . . . . ?
C18 C17 O9 Co2 179(2) . . . . ?
O12 C21 O11 Co3 2(3) . . . 2_564 ?
C20 C21 O11 Co3 173.8(19) . . . 2_564 ?
O11 C21 O12 Co4 89(3) . . . 2_665 ?
C20 C21 O12 Co4 -83(3) . . . 2_665 ?
O14 C31 O13 Co2 -120(3) . . . 2_665 ?
C30 C31 O13 Co2 58(3) . . . 2_665 ?
O16 C28 O15 Co4 13(3) . . . 1_656 ?
C27 C28 O15 Co4 -167(2) . . . 1_656 ?
O15 C28 O16 Co4 -11(3) . . . 1_656 ?
C27 C28 O16 Co4 169(3) . . . 1_656 ?

_refine_diff_density_max         1.860
_refine_diff_density_min         -1.463
_refine_diff_density_rms         0.241

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_MAC-6'-Zn1Co1
_database_code_depnum_ccdc_archive 'CCDC 1889608'
loop_
_audit_author_name
_audit_author_address
'Yun Ling'
;Fudan University 
China
;
_audit_update_record             
;
2019-03-02 deposited with the CCDC.	2019-03-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C18 H11 Co N5 O8.5 Zn, C2 H8 N, H2 O'
_chemical_formula_sum            'C20 H21 Co N6 O9.50 Zn'
_chemical_formula_weight         621.73

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'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           7
_space_group_name_H-M_alt        'P c'
_space_group_name_Hall           'P -2yc'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'

_cell_length_a                   8.1101(13)
_cell_length_b                   21.350(3)
_cell_length_c                   14.109(2)
_cell_angle_alpha                90
_cell_angle_beta                 105.008(2)
_cell_angle_gamma                90
_cell_volume                     2359.7(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    6412
_cell_measurement_theta_min      2.42
_cell_measurement_theta_max      27.48

_exptl_crystal_description       block
_exptl_crystal_colour            violet
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.745
_exptl_crystal_F_000             1256
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    1.786
_shelx_estimated_absorpt_T_min   0.664
_shelx_estimated_absorpt_T_max   0.842
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.646
_exptl_absorpt_correction_T_max  0.836
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine focus fiber'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            13566
_diffrn_reflns_av_unetI/netI     0.0456
_diffrn_reflns_av_R_equivalents  0.0335
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         0.954
_diffrn_reflns_theta_max         25.150
_diffrn_reflns_theta_full        25.150
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.990
_reflns_number_total             6543
_reflns_number_gt                6071
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.994
_reflns_Friedel_fraction_max     0.990
_reflns_Friedel_fraction_full    0.990

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
;
 Refined as a 2-component perfect inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0695P)²+8.3523P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as a perfect inversion twin.
;
_refine_ls_abs_structure_Flack   0.5
_chemical_absolute_configuration ?
_refine_ls_number_reflns         6543
_refine_ls_number_parameters     680
_refine_ls_number_restraints     725
_refine_ls_R_factor_all          0.0496
_refine_ls_R_factor_gt           0.0439
_refine_ls_wR_factor_ref         0.1305
_refine_ls_wR_factor_gt          0.1225
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_restrained_S_all      1.018
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

# start Validation Reply Form
_vrf_PLAT213_MAC-6'-Zn1Co1       
;
PROBLEM: Atom N10             has ADP max/min Ratio .....        5.2 prolat
RESPONSE: The disorder of terminal NH2 group makes N10 has big ADP max/min ratio.
;
_vrf_PLAT214_MAC-6'-Zn1Co1       
;
PROBLEM: Atom C37       (Anion/Solvent) ADP max/min Ratio       15.2 prolat
RESPONSE: The disorder of Me2NH2 solvent molecules in the channel of framework makes C37 has big ADP max/min ratio.
;
_vrf_PLAT215_MAC-6'-Zn1Co1       
;
PROBLEM: Disordered Zn2       has ADP max/min Ratio .....        5.1 Note  
RESPONSE: For Zn and Co atoms are distributed equally in this sites, the Zn2 and Co2 both have big ADP max/min ratio.
;
# end Validation Reply Form

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
Co1 Co -0.30599(14) 0.66919(5) 0.38633(8) 0.0133(3) Uani 0.5 1 d . . P . .
Zn1 Zn -0.30599(14) 0.66919(5) 0.38633(8) 0.0133(3) Uani 0.5 1 d . . P . .
Co2 Co -0.23394(14) 0.83391(5) 0.36069(7) 0.0127(3) Uani 0.5 1 d . . P . .
Zn2 Zn -0.23394(14) 0.83391(5) 0.36069(7) 0.0127(3) Uani 0.5 1 d . . P . .
Co3 Co -0.01705(16) 0.77780(5) 0.79867(8) 0.0181(3) Uani 0.5 1 d . . P . .
Zn3 Zn -0.01705(16) 0.77780(5) 0.79867(8) 0.0181(3) Uani 0.5 1 d . . P . .
Co4 Co -0.57137(16) 0.72877(5) -0.03915(8) 0.0166(3) Uani 0.5 1 d . . P . .
Zn4 Zn -0.57137(16) 0.72877(5) -0.03915(8) 0.0166(3) Uani 0.5 1 d . . P . .
N1 N -0.2117(12) 0.7286(4) 0.4960(6) 0.0165(18) Uani 1 1 d . U . . .
N2 N -0.2133(12) 0.7940(4) 0.4875(6) 0.0169(17) Uani 1 1 d . U . . .
N3 N -0.1147(11) 0.7688(4) 0.6462(6) 0.0164(17) Uani 1 1 d . U . . .
N4 N -0.1386(16) 0.6588(4) 0.6299(7) 0.033(3) Uani 1 1 d . U . . .
H4A H -0.100917 0.653031 0.692054 0.040 Uiso 1 1 calc R U . . .
H4B H -0.166478 0.627230 0.591210 0.040 Uiso 1 1 calc R U . . .
N5 N -0.1380(13) 0.8765(4) 0.6006(6) 0.022(2) Uani 1 1 d . U . . .
H5A H -0.165627 0.903946 0.554533 0.026 Uiso 1 1 calc R U . . .
H5B H -0.099588 0.888410 0.660533 0.026 Uiso 1 1 calc R U . . .
N6 N -0.3298(12) 0.7100(4) 0.2592(6) 0.0172(18) Uani 1 1 d . U . . .
N7 N -0.3522(12) 0.7760(4) 0.2534(6) 0.0180(18) Uani 1 1 d . U . . .
N8 N -0.4447(11) 0.7353(4) 0.1034(6) 0.0136(16) Uani 1 1 d . U . . .
N9 N -0.3860(14) 0.6290(4) 0.1408(7) 0.026(2) Uani 1 1 d . U . . .
H9A H -0.348806 0.600623 0.184380 0.032 Uiso 1 1 calc R U . . .
H9B H -0.423715 0.618670 0.080115 0.032 Uiso 1 1 calc R U . . .
N10 N -0.4690(14) 0.8453(4) 0.1222(7) 0.029(2) Uani 1 1 d . U . . .
H10A H -0.457628 0.877336 0.160412 0.034 Uiso 1 1 calc R U . . .
H10B H -0.511958 0.849762 0.060158 0.034 Uiso 1 1 calc R U . . .
N11 N 0.1070(13) 0.7897(4) 0.1392(7) 0.0262(19) Uani 1 1 d . . . . .
H11B H 0.160367 0.796044 0.093630 0.031 Uiso 1 1 d R U . . .
H11A H 0.104571 0.827173 0.164420 0.031 Uiso 1 1 d R U . . .
N12 N 0.3894(14) 0.7079(4) 0.5702(7) 0.031(2) Uani 1 1 d . . . . .
H12B H 0.413636 0.678474 0.619354 0.037 Uiso 1 1 d R U . . .
H12A H 0.446113 0.686059 0.531957 0.037 Uiso 1 1 d R U . . .
O1 O -0.1570(12) 0.5998(3) 0.4295(6) 0.0301(19) Uani 1 1 d . . . . .
O2 O -0.2165(12) 0.5426(4) 0.2931(6) 0.032(2) Uani 1 1 d . . . . .
O3 O 0.0177(10) 0.3162(3) 0.3329(5) 0.0186(15) Uani 1 1 d . . . . .
O4 O 0.2010(10) 0.2943(3) 0.4749(5) 0.0162(14) Uani 1 1 d . . . . .
O5 O 0.4661(9) 0.3518(3) 0.9057(5) 0.0210(16) Uani 1 1 d . . . . .
O6 O 0.4385(13) 0.4210(4) 1.0177(5) 0.038(2) Uani 1 1 d . . . . .
O7 O 0.5033(10) 0.6485(3) 0.9207(5) 0.0233(17) Uani 1 1 d . . . . .
O8 O 0.5059(11) 0.6677(3) 0.7669(5) 0.0294(18) Uani 1 1 d . . . . .
O9 O -0.0062(11) 0.8395(3) 0.3327(6) 0.0222(16) Uani 1 1 d . . . . .
O10 O 0.0838(12) 0.9007(3) 0.2294(5) 0.0319(19) Uani 1 1 d . . . . .
O11 O -0.0474(10) 1.1285(3) 0.3056(5) 0.0228(17) Uani 1 1 d . . . . .
O12 O 0.0881(11) 1.1627(3) 0.4506(5) 0.0280(18) Uani 1 1 d . . . . .
O13 O 0.6371(12) 1.0914(3) 0.8149(6) 0.0286(19) Uani 1 1 d . . . . .
O14 O 0.6964(12) 1.0336(3) 0.9502(6) 0.031(2) Uani 1 1 d . . . . .
O15 O 0.4747(9) 0.8102(3) 0.9100(5) 0.0171(14) Uani 1 1 d . . . . .
O16 O 0.2421(10) 0.7904(3) 0.7920(5) 0.0177(15) Uani 1 1 d . . . . .
O17 O -0.2508(11) 0.7624(3) 0.8331(6) 0.0313(18) Uani 1 1 d . . . . .
H17A H -0.309563 0.797237 0.843016 0.038 Uiso 1 1 d R U . . .
H17B H -0.330785 0.732024 0.816472 0.038 Uiso 1 1 d R U . . .
C1 C -0.1425(15) 0.5507(5) 0.3798(8) 0.022(2) Uani 1 1 d . . . . .
C2 C -0.0261(15) 0.5008(4) 0.4352(7) 0.019(2) Uani 1 1 d . . . . .
C3 C -0.0179(14) 0.4414(5) 0.3973(8) 0.019(2) Uani 1 1 d . . . . .
H3 H -0.083771 0.431497 0.334761 0.023 Uiso 1 1 calc R U . . .
C4 C 0.0890(15) 0.3967(5) 0.4530(8) 0.021(2) Uani 1 1 d . U . . .
C5 C 0.1050(14) 0.3321(4) 0.4180(8) 0.015(2) Uani 1 1 d . . . . .
C6 C 0.1910(15) 0.4126(5) 0.5473(8) 0.022(2) Uani 1 1 d . . . . .
H6 H 0.266058 0.383252 0.583665 0.026 Uiso 1 1 calc R U . . .
C7 C 0.0737(15) 0.5150(5) 0.5303(7) 0.021(2) Uani 1 1 d . . . . .
H7 H 0.066806 0.554837 0.555720 0.025 Uiso 1 1 calc R U . . .
C8 C 0.1797(14) 0.4721(4) 0.5859(7) 0.017(2) Uani 1 1 d . . . . .
C9 C 0.2844(15) 0.4882(5) 0.6864(7) 0.020(2) Uani 1 1 d . . . . .
C10 C 0.3422(13) 0.5492(4) 0.7115(7) 0.0160(19) Uani 1 1 d . . . . .
H10 H 0.324387 0.579827 0.663005 0.019 Uiso 1 1 calc R U . . .
C11 C 0.3243(14) 0.4423(5) 0.7607(7) 0.019(2) Uani 1 1 d . . . . .
H11 H 0.294547 0.400739 0.745310 0.022 Uiso 1 1 calc R U . . .
C12 C 0.4084(15) 0.4586(5) 0.8574(7) 0.021(2) Uani 1 1 d . . . . .
C13 C 0.4425(15) 0.4080(5) 0.9337(8) 0.024(2) Uani 1 1 d . . . . .
C14 C 0.4521(14) 0.5197(4) 0.8805(7) 0.018(2) Uani 1 1 d . . . . .
H14 H 0.499560 0.530752 0.945599 0.022 Uiso 1 1 calc R U . . .
C15 C 0.4268(13) 0.5651(4) 0.8086(7) 0.0160(18) Uani 1 1 d . . . . .
C16 C 0.4836(14) 0.6314(4) 0.8314(7) 0.0188(19) Uani 1 1 d . . . . .
C17 C 0.0497(14) 0.8919(4) 0.3088(7) 0.0181(19) Uani 1 1 d . . . . .
C18 C 0.0839(14) 0.9431(5) 0.3847(7) 0.020(2) Uani 1 1 d . . . . .
C19 C 0.0449(13) 1.0046(4) 0.3558(7) 0.0179(19) Uani 1 1 d . . . . .
H19 H -0.003341 1.014065 0.290103 0.021 Uiso 1 1 calc R U . . .
C20 C 0.0782(13) 1.0520(4) 0.4255(7) 0.0164(19) Uani 1 1 d . . . . .
C21 C 0.0381(14) 1.1177(4) 0.3938(7) 0.020(2) Uani 1 1 d . . . . .
C22 C 0.1599(13) 1.0380(4) 0.5226(7) 0.0140(18) Uani 1 1 d . . . . .
H22 H 0.188439 1.070255 0.568124 0.017 Uiso 1 1 calc R U . . .
C23 C 0.1593(13) 0.9294(5) 0.4831(7) 0.0162(19) Uani 1 1 d . . . . .
H23 H 0.182963 0.888021 0.502579 0.019 Uiso 1 1 calc R U . . .
C24 C 0.1991(13) 0.9772(4) 0.5523(7) 0.0164(19) Uani 1 1 d . . . . .
C25 C 0.2939(14) 0.9619(4) 0.6550(7) 0.018(2) Uani 1 1 d . . . . .
C26 C 0.2794(13) 0.9045(4) 0.6983(7) 0.0132(18) Uani 1 1 d . . . . .
H26 H 0.202194 0.875133 0.663893 0.016 Uiso 1 1 calc R U . . .
C27 C 0.4062(15) 1.0057(4) 0.7119(8) 0.018(2) Uani 1 1 d . . . . .
H27 H 0.413892 1.045288 0.685949 0.021 Uiso 1 1 calc R U . . .
C28 C 0.5055(14) 0.9924(4) 0.8046(7) 0.017(2) Uani 1 1 d . . . . .
C29 C 0.6219(15) 1.0412(4) 0.8635(7) 0.020(2) Uani 1 1 d . . . . .
C30 C 0.4910(15) 0.9338(4) 0.8470(8) 0.018(2) Uani 1 1 d . . . . .
H30 H 0.555161 0.924494 0.910139 0.022 Uiso 1 1 calc R U . . .
C31 C 0.3779(13) 0.8900(4) 0.7922(7) 0.0125(18) Uani 1 1 d . . . . .
C32 C 0.3611(15) 0.8263(4) 0.8324(8) 0.017(2) Uani 1 1 d . . . . .
C33 C -0.1536(15) 0.7159(5) 0.5939(8) 0.017(2) Uani 1 1 d . . . . .
C34 C -0.1544(13) 0.8161(5) 0.5793(7) 0.0128(18) Uani 1 1 d . . . . .
C35 C -0.3853(13) 0.6889(5) 0.1673(7) 0.0146(19) Uani 1 1 d . . . . .
C36 C -0.4188(15) 0.7875(5) 0.1602(8) 0.017(2) Uani 1 1 d . . . . .
C37 C -0.0615(15) 0.7632(7) 0.1016(9) 0.044(3) Uani 1 1 d . . . . .
H37A H -0.053694 0.725966 0.064954 0.067 Uiso 1 1 calc R U . . .
H37B H -0.133709 0.793125 0.059669 0.067 Uiso 1 1 calc R U . . .
H37C H -0.108951 0.752993 0.155377 0.067 Uiso 1 1 calc R U . . .
C38 C 0.218(2) 0.7494(7) 0.2168(10) 0.052(4) Uani 1 1 d . . . . .
H38A H 0.162175 0.742194 0.268108 0.078 Uiso 1 1 calc R U . . .
H38B H 0.324970 0.770108 0.243433 0.078 Uiso 1 1 calc R U . . .
H38C H 0.237657 0.710093 0.188626 0.078 Uiso 1 1 calc R U . . .
C39 C 0.4450(18) 0.7726(5) 0.5873(10) 0.038(3) Uani 1 1 d . . . . .
H39A H 0.417871 0.794881 0.526078 0.058 Uiso 1 1 calc R U . . .
H39B H 0.566099 0.773733 0.615585 0.058 Uiso 1 1 calc R U . . .
H39C H 0.387792 0.791891 0.631355 0.058 Uiso 1 1 calc R U . . .
C40 C 0.202(2) 0.7025(8) 0.5343(12) 0.054(4) Uani 1 1 d . . . . .
H40A H 0.148889 0.731166 0.569625 0.081 Uiso 1 1 calc R U . . .
H40B H 0.168091 0.660485 0.544336 0.081 Uiso 1 1 calc R U . . .
H40C H 0.167921 0.712307 0.465597 0.081 Uiso 1 1 calc R U . . .
O20 O 0.7437(13) 0.5258(4) 0.6212(6) 0.049(3) Uani 1 1 d . . . . .
O21 O 0.767(2) 0.9417(8) 0.0931(12) 0.122(7) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
Co1 O1 1.909(8) . ?
Co1 N6 1.958(8) . ?
Co1 O5 1.988(7) 2_464 ?
Co1 N1 1.994(8) . ?
Co2 O13 1.925(7) 2_474 ?
Co2 N2 1.950(8) . ?
Co2 O9 1.990(8) . ?
Co2 N7 1.998(9) . ?
Co3 O11 2.021(7) 2_575 ?
Co3 O3 2.066(6) 2_565 ?
Co3 N3 2.100(8) . ?
Co3 O17 2.101(8) . ?
Co3 O16 2.145(7) . ?
Co4 O7 1.949(7) 1_454 ?
Co4 O15 1.952(7) 1_454 ?
Co4 O4 1.969(7) 2_464 ?
Co4 N8 2.013(9) . ?
N1 C33 1.366(14) . ?
N1 N2 1.400(11) . ?
N2 C34 1.344(13) . ?
N3 C33 1.341(14) . ?
N3 C34 1.362(13) . ?
N4 C33 1.314(14) . ?
N4 H4A 0.8600 . ?
N4 H4B 0.8600 . ?
N5 C34 1.325(13) . ?
N5 H5A 0.8600 . ?
N5 H5B 0.8600 . ?
N6 C35 1.335(13) . ?
N6 N7 1.421(12) . ?
N7 C36 1.309(14) . ?
N8 C35 1.342(13) . ?
N8 C36 1.357(13) . ?
N9 C35 1.332(13) . ?
N9 H9A 0.8600 . ?
N9 H9B 0.8600 . ?
N10 C36 1.365(13) . ?
N10 H10A 0.8600 . ?
N10 H10B 0.8600 . ?
N11 C37 1.447(15) . ?
N11 C38 1.496(16) . ?
N11 H11B 0.8735 . ?
N11 H11A 0.8776 . ?
N12 C39 1.453(15) . ?
N12 C40 1.475(19) . ?
N12 H12B 0.9187 . ?
N12 H12A 0.9223 . ?
O1 C1 1.283(13) . ?
O2 C1 1.227(13) . ?
O3 C5 1.272(13) . ?
O4 C5 1.257(13) . ?
O5 C13 1.295(13) . ?
O6 C13 1.225(13) . ?
O7 C16 1.282(11) . ?
O8 C16 1.243(12) . ?
O9 C17 1.284(12) . ?
O10 C17 1.236(12) . ?
O11 C21 1.279(12) . ?
O12 C21 1.250(12) . ?
O13 C29 1.296(12) . ?
O14 C29 1.226(13) . ?
O15 C32 1.283(13) . ?
O16 C32 1.249(13) . ?
O17 H17A 0.9133 . ?
O17 H17B 0.9048 . ?
C1 C2 1.501(14) . ?
C2 C3 1.385(14) . ?
C2 C7 1.409(14) . ?
C3 C4 1.388(15) . ?
C3 H3 0.9300 . ?
C4 C6 1.414(15) . ?
C4 C5 1.481(13) . ?
C6 C8 1.395(14) . ?
C6 H6 0.9300 . ?
C7 C8 1.358(15) . ?
C7 H7 0.9300 . ?
C8 C9 1.493(14) . ?
C9 C10 1.398(14) . ?
C9 C11 1.410(14) . ?
C10 C15 1.405(14) . ?
C10 H10 0.9300 . ?
C11 C12 1.402(14) . ?
C11 H11 0.9300 . ?
C12 C14 1.369(14) . ?
C12 C13 1.499(14) . ?
C14 C15 1.380(14) . ?
C14 H14 0.9300 . ?
C15 C16 1.498(13) . ?
C17 C18 1.505(13) . ?
C18 C19 1.388(14) . ?
C18 C23 1.395(14) . ?
C19 C20 1.386(14) . ?
C19 H19 0.9300 . ?
C20 C22 1.391(13) . ?
C20 C21 1.482(13) . ?
C22 C24 1.377(13) . ?
C22 H22 0.9300 . ?
C23 C24 1.390(14) . ?
C23 H23 0.9300 . ?
C24 C25 1.490(14) . ?
C25 C26 1.388(14) . ?
C25 C27 1.403(15) . ?
C26 C31 1.393(14) . ?
C26 H26 0.9300 . ?
C27 C28 1.376(15) . ?
C27 H27 0.9300 . ?
C28 C30 1.403(14) . ?
C28 C29 1.504(14) . ?
C30 C31 1.395(14) . ?
C30 H30 0.9300 . ?
C31 C32 1.492(13) . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?

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
O1 Co1 N6 122.8(4) . . ?
O1 Co1 O5 108.4(4) . 2_464 ?
N6 Co1 O5 110.6(4) . 2_464 ?
O1 Co1 N1 99.3(3) . . ?
N6 Co1 N1 110.8(4) . . ?
O5 Co1 N1 102.7(3) 2_464 . ?
O13 Co2 N2 125.5(3) 2_474 . ?
O13 Co2 O9 109.6(3) 2_474 . ?
N2 Co2 O9 110.2(4) . . ?
O13 Co2 N7 98.4(3) 2_474 . ?
N2 Co2 N7 109.6(3) . . ?
O9 Co2 N7 100.1(3) . . ?
O11 Co3 O3 163.9(3) 2_575 2_565 ?
O11 Co3 N3 97.0(3) 2_575 . ?
O3 Co3 N3 98.3(3) 2_565 . ?
O11 Co3 O17 90.9(3) 2_575 . ?
O3 Co3 O17 82.6(3) 2_565 . ?
N3 Co3 O17 95.7(3) . . ?
O11 Co3 O16 90.6(3) 2_575 . ?
O3 Co3 O16 93.2(3) 2_565 . ?
N3 Co3 O16 94.6(3) . . ?
O17 Co3 O16 169.3(3) . . ?
O7 Co4 O15 124.9(3) 1_454 1_454 ?
O7 Co4 O4 100.3(3) 1_454 2_464 ?
O15 Co4 O4 122.2(3) 1_454 2_464 ?
O7 Co4 N8 103.6(3) 1_454 . ?
O15 Co4 N8 102.1(3) 1_454 . ?
O4 Co4 N8 99.5(3) 2_464 . ?
C33 N1 N2 106.1(8) . . ?
C33 N1 Co1 128.4(7) . . ?
N2 N1 Co1 125.1(6) . . ?
C34 N2 N1 106.0(8) . . ?
C34 N2 Co2 130.9(7) . . ?
N1 N2 Co2 120.7(6) . . ?
C33 N3 C34 105.2(9) . . ?
C33 N3 Co3 127.8(7) . . ?
C34 N3 Co3 127.0(7) . . ?
C33 N4 H4A 120.0 . . ?
C33 N4 H4B 120.0 . . ?
H4A N4 H4B 120.0 . . ?
C34 N5 H5A 120.0 . . ?
C34 N5 H5B 120.0 . . ?
H5A N5 H5B 120.0 . . ?
C35 N6 N7 105.8(8) . . ?
C35 N6 Co1 131.9(7) . . ?
N7 N6 Co1 118.3(6) . . ?
C36 N7 N6 105.0(8) . . ?
C36 N7 Co2 129.5(7) . . ?
N6 N7 Co2 122.8(6) . . ?
C35 N8 C36 103.7(9) . . ?
C35 N8 Co4 128.4(7) . . ?
C36 N8 Co4 127.4(7) . . ?
C35 N9 H9A 120.0 . . ?
C35 N9 H9B 120.0 . . ?
H9A N9 H9B 120.0 . . ?
C36 N10 H10A 120.0 . . ?
C36 N10 H10B 120.0 . . ?
H10A N10 H10B 120.0 . . ?
C37 N11 C38 112.0(11) . . ?
C37 N11 H11B 113.1 . . ?
C38 N11 H11B 108.0 . . ?
C37 N11 H11A 112.7 . . ?
C38 N11 H11A 107.5 . . ?
H11B N11 H11A 103.0 . . ?
C39 N12 C40 112.3(11) . . ?
C39 N12 H12B 122.0 . . ?
C40 N12 H12B 101.9 . . ?
C39 N12 H12A 113.4 . . ?
C40 N12 H12A 112.6 . . ?
H12B N12 H12A 93.0 . . ?
C1 O1 Co1 126.9(7) . . ?
C5 O3 Co3 119.3(6) . 2_564 ?
C5 O4 Co4 122.6(6) . 2_665 ?
C13 O5 Co1 117.9(7) . 2_665 ?
C16 O7 Co4 124.6(6) . 1_656 ?
C17 O9 Co2 120.9(7) . . ?
C21 O11 Co3 100.6(6) . 2_574 ?
C29 O13 Co2 128.8(7) . 2_675 ?
C32 O15 Co4 112.9(6) . 1_656 ?
C32 O16 Co3 135.1(7) . . ?
Co3 O17 H17A 116.5 . . ?
Co3 O17 H17B 133.0 . . ?
H17A O17 H17B 104.8 . . ?
O2 C1 O1 124.7(10) . . ?
O2 C1 C2 119.9(9) . . ?
O1 C1 C2 115.4(9) . . ?
C3 C2 C7 119.4(9) . . ?
C3 C2 C1 122.3(9) . . ?
C7 C2 C1 118.2(9) . . ?
C2 C3 C4 119.8(10) . . ?
C2 C3 H3 120.1 . . ?
C4 C3 H3 120.1 . . ?
C3 C4 C6 119.6(9) . . ?
C3 C4 C5 123.2(10) . . ?
C6 C4 C5 117.2(9) . . ?
O4 C5 O3 122.1(9) . . ?
O4 C5 C4 118.6(9) . . ?
O3 C5 C4 119.2(9) . . ?
C8 C6 C4 120.3(10) . . ?
C8 C6 H6 119.8 . . ?
C4 C6 H6 119.8 . . ?
C8 C7 C2 121.8(9) . . ?
C8 C7 H7 119.1 . . ?
C2 C7 H7 119.1 . . ?
C7 C8 C6 119.0(9) . . ?
C7 C8 C9 120.8(9) . . ?
C6 C8 C9 120.2(9) . . ?
C10 C9 C11 117.6(9) . . ?
C10 C9 C8 121.7(9) . . ?
C11 C9 C8 120.7(9) . . ?
C9 C10 C15 121.2(9) . . ?
C9 C10 H10 119.4 . . ?
C15 C10 H10 119.4 . . ?
C12 C11 C9 120.7(9) . . ?
C12 C11 H11 119.7 . . ?
C9 C11 H11 119.7 . . ?
C14 C12 C11 119.9(9) . . ?
C14 C12 C13 121.8(9) . . ?
C11 C12 C13 118.3(9) . . ?
O6 C13 O5 123.2(9) . . ?
O6 C13 C12 119.1(9) . . ?
O5 C13 C12 117.6(9) . . ?
C12 C14 C15 120.9(9) . . ?
C12 C14 H14 119.5 . . ?
C15 C14 H14 119.5 . . ?
C14 C15 C10 119.3(9) . . ?
C14 C15 C16 121.8(9) . . ?
C10 C15 C16 118.9(8) . . ?
O8 C16 O7 122.5(9) . . ?
O8 C16 C15 121.8(8) . . ?
O7 C16 C15 115.7(8) . . ?
O10 C17 O9 123.1(9) . . ?
O10 C17 C18 119.5(9) . . ?
O9 C17 C18 117.3(9) . . ?
C19 C18 C23 120.0(9) . . ?
C19 C18 C17 119.5(9) . . ?
C23 C18 C17 120.6(9) . . ?
C20 C19 C18 119.6(9) . . ?
C20 C19 H19 120.2 . . ?
C18 C19 H19 120.2 . . ?
C19 C20 C22 119.8(9) . . ?
C19 C20 C21 119.2(9) . . ?
C22 C20 C21 120.8(9) . . ?
O12 C21 O11 119.3(9) . . ?
O12 C21 C20 121.6(9) . . ?
O11 C21 C20 119.1(9) . . ?
C24 C22 C20 121.1(9) . . ?
C24 C22 H22 119.5 . . ?
C20 C22 H22 119.5 . . ?
C24 C23 C18 120.4(9) . . ?
C24 C23 H23 119.8 . . ?
C18 C23 H23 119.8 . . ?
C22 C24 C23 119.0(9) . . ?
C22 C24 C25 121.5(9) . . ?
C23 C24 C25 119.4(9) . . ?
C26 C25 C27 116.9(9) . . ?
C26 C25 C24 122.7(9) . . ?
C27 C25 C24 120.4(9) . . ?
C25 C26 C31 121.5(9) . . ?
C25 C26 H26 119.3 . . ?
C31 C26 H26 119.3 . . ?
C28 C27 C25 122.7(9) . . ?
C28 C27 H27 118.7 . . ?
C25 C27 H27 118.7 . . ?
C27 C28 C30 119.7(9) . . ?
C27 C28 C29 120.8(9) . . ?
C30 C28 C29 119.4(9) . . ?
O14 C29 O13 123.1(10) . . ?
O14 C29 C28 122.5(9) . . ?
O13 C29 C28 114.4(9) . . ?
C31 C30 C28 118.5(9) . . ?
C31 C30 H30 120.8 . . ?
C28 C30 H30 120.8 . . ?
C26 C31 C30 120.6(9) . . ?
C26 C31 C32 118.5(9) . . ?
C30 C31 C32 120.8(9) . . ?
O16 C32 O15 121.5(9) . . ?
O16 C32 C31 121.5(10) . . ?
O15 C32 C31 117.0(9) . . ?
N4 C33 N3 125.7(10) . . ?
N4 C33 N1 123.2(10) . . ?
N3 C33 N1 111.1(9) . . ?
N5 C34 N2 123.4(9) . . ?
N5 C34 N3 124.9(9) . . ?
N2 C34 N3 111.7(9) . . ?
N9 C35 N6 124.9(9) . . ?
N9 C35 N8 123.1(9) . . ?
N6 C35 N8 112.0(9) . . ?
N7 C36 N8 113.4(9) . . ?
N7 C36 N10 124.6(9) . . ?
N8 C36 N10 121.8(9) . . ?
N11 C37 H37A 109.5 . . ?
N11 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
N11 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
N11 C38 H38A 109.5 . . ?
N11 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
N11 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
N12 C39 H39A 109.5 . . ?
N12 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
N12 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
N12 C40 H40A 109.5 . . ?
N12 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
N12 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?

_refine_diff_density_max         1.451
_refine_diff_density_min         -0.707
_refine_diff_density_rms         0.153

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_MAC-6-Zn1Co1
_database_code_depnum_ccdc_archive 'CCDC 1889609'
loop_
_audit_author_name
_audit_author_address
'Yun Ling'
;Fudan University 
China
;
_audit_update_record             
;
2019-03-02 deposited with the CCDC.	2019-03-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C18 H10 Co N5 O8 Zn, C2 H8 N, 6.5(H2 O)'
_chemical_formula_sum            'C20 H31 Co N6 O14.50 Zn'
_chemical_formula_weight         711.81

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'
Zn Zn 0.2839 1.4301 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_H-M_alt        'C 2/m'
_space_group_name_Hall           '-C 2y'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z'

_cell_length_a                   17.414(2)
_cell_length_b                   19.927(2)
_cell_length_c                   12.8456(16)
_cell_angle_alpha                90
_cell_angle_beta                 126.5710(10)
_cell_angle_gamma                90
_cell_volume                     3579.9(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    7128
_cell_measurement_theta_min      2.84
_cell_measurement_theta_max      27.50

_exptl_crystal_description       block
_exptl_crystal_colour            violet
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.321
_exptl_crystal_F_000             1464
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    1.196
_shelx_estimated_absorpt_T_min   0.754
_shelx_estimated_absorpt_T_max   0.841
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.749
_exptl_absorpt_correction_T_max  0.836
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   none
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus fiber'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            10720
_diffrn_reflns_av_unetI/netI     0.0424
_diffrn_reflns_av_R_equivalents  0.0388
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.779
_diffrn_reflns_theta_max         25.149
_diffrn_reflns_theta_full        25.149
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             3284
_reflns_number_gt                2959
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.

 The amount of guest molecule of MAC-6-Zn1Co1 is comfirmed by 
 the charge of host framework and the TGA curve of structures.
 For the host framework of MAC-6-Co2 has a negative charge, 
 the guest molecule part contains a positive charge Me2NH2 molecule.
 The amount of water molecules in the framework is calculated from 
 the TGA curve of MAC-6-Zn1Co1. The weight loss of 23.20 % from room 
 temperature to 200 centigrade is assigned to the loss of one Me2NH2 
 molecule and six and a half water molecules (calc. 22.92 %).
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0310P)²+22.4345P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3284
_refine_ls_number_parameters     153
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0442
_refine_ls_R_factor_gt           0.0403
_refine_ls_wR_factor_ref         0.1109
_refine_ls_wR_factor_gt          0.1092
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_restrained_S_all      1.017
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
Zn1 Zn 0.09201(4) 0.000000 0.12869(5) 0.01455(16) Uani 0.5 2 d S T P . .
Co1 Co 0.09201(4) 0.000000 0.12869(5) 0.01455(16) Uani 0.5 2 d S T P . .
Zn2 Zn 0.500000 0.09015(3) 0.500000 0.01667(16) Uani 0.5 2 d S T P . .
Co2 Co 0.500000 0.09015(3) 0.500000 0.01667(16) Uani 0.5 2 d S T P . .
C1 C 0.0371(2) 0.09740(17) -0.0964(3) 0.0233(7) Uani 1 1 d . . . . .
C2 C 0.0713(2) 0.15895(18) -0.1238(3) 0.0272(8) Uani 1 1 d . . . . .
C3 C 0.0112(2) 0.19542(19) -0.2384(4) 0.0302(8) Uani 1 1 d . . . . .
H3 H -0.050550 0.180487 -0.301726 0.036 Uiso 1 1 calc R U . . .
C4 C 0.0445(2) 0.2539(2) -0.2567(4) 0.0342(9) Uani 1 1 d . . . . .
C5 C 0.1383(2) 0.27483(19) -0.1625(4) 0.0335(9) Uani 1 1 d . . . . .
H5 H 0.160013 0.314191 -0.175805 0.040 Uiso 1 1 calc R U . . .
C6 C 0.2000(2) 0.23838(18) -0.0493(3) 0.0283(8) Uani 1 1 d . . . . .
C7 C 0.1639(2) 0.18083(18) -0.0304(3) 0.0275(8) Uani 1 1 d . . . . .
H7 H 0.202584 0.156753 0.046368 0.033 Uiso 1 1 calc R U . . .
C8 C -0.0169(3) 0.2975(2) -0.3751(4) 0.0408(11) Uani 1 1 d . . . . .
C9 C 0.2925(2) 0.05368(15) 0.3349(3) 0.0155(6) Uani 1 1 d . . . . .
N1 N 0.2325(2) 0.000000 0.2805(3) 0.0134(7) Uani 1 2 d S T P . .
N2 N 0.38333(17) 0.03521(12) 0.4140(2) 0.0157(5) Uani 1 1 d . . . . .
N3 N 0.26266(19) 0.11823(14) 0.3072(3) 0.0249(7) Uani 1 1 d . . . . .
H3A H 0.303743 0.150329 0.341814 0.030 Uiso 1 1 calc R U . . .
H3B H 0.202593 0.127156 0.255004 0.030 Uiso 1 1 calc R U . . .
O1 O 0.09362(16) 0.07008(12) 0.0120(2) 0.0282(6) Uani 1 1 d . . . . .
O2 O -0.04675(17) 0.07668(13) -0.1834(2) 0.0308(6) Uani 1 1 d . . . . .
O3 O 0.01912(19) 0.35502(14) -0.3637(3) 0.0452(8) Uani 1 1 d . . . . .
O4 O -0.0955(2) 0.27818(16) -0.4689(3) 0.0598(11) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
Zn1 N1 2.026(3) . ?
Zn1 O2 2.027(2) 5 ?
Zn1 O2 2.027(2) 2 ?
Zn1 O1 2.061(2) 6 ?
Zn1 O1 2.061(2) . ?
Zn1 Zn1 2.9283(11) 5 ?
Zn2 O3 1.917(3) 8_556 ?
Zn2 O3 1.917(3) 7 ?
Zn2 N2 1.968(2) . ?
Zn2 N2 1.968(2) 2_656 ?
C1 O1 1.253(4) . ?
C1 O2 1.268(4) . ?
C1 C2 1.495(5) . ?
C2 C7 1.386(5) . ?
C2 C3 1.398(5) . ?
C3 C4 1.382(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.397(5) . ?
C4 C8 1.509(5) . ?
C5 C6 1.391(5) . ?
C5 H5 0.9300 . ?
C6 C7 1.398(5) . ?
C6 C6 1.490(6) 7 ?
C7 H7 0.9300 . ?
C8 O4 1.228(5) . ?
C8 O3 1.272(5) . ?
C9 N2 1.324(4) . ?
C9 N3 1.353(4) . ?
C9 N1 1.362(4) . ?
N2 N2 1.403(5) 6 ?
N3 H3A 0.8600 . ?
N3 H3B 0.8600 . ?

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
N1 Zn1 O2 99.34(10) . 5 ?
N1 Zn1 O2 99.34(10) . 2 ?
O2 Zn1 O2 97.82(16) 5 2 ?
N1 Zn1 O1 99.68(10) . 6 ?
O2 Zn1 O1 85.30(11) 5 6 ?
O2 Zn1 O1 159.95(10) 2 6 ?
N1 Zn1 O1 99.68(10) . . ?
O2 Zn1 O1 159.95(10) 5 . ?
O2 Zn1 O1 85.30(11) 2 . ?
O1 Zn1 O1 85.30(15) 6 . ?
N1 Zn1 Zn1 165.57(11) . 5 ?
O2 Zn1 Zn1 90.09(7) 5 5 ?
O2 Zn1 Zn1 90.09(7) 2 5 ?
O1 Zn1 Zn1 70.05(7) 6 5 ?
O1 Zn1 Zn1 70.05(7) . 5 ?
O3 Zn2 O3 110.5(2) 8_556 7 ?
O3 Zn2 N2 112.91(12) 8_556 . ?
O3 Zn2 N2 104.17(11) 7 . ?
O3 Zn2 N2 104.18(11) 8_556 2_656 ?
O3 Zn2 N2 112.91(12) 7 2_656 ?
N2 Zn2 N2 112.39(14) . 2_656 ?
O1 C1 O2 124.6(3) . . ?
O1 C1 C2 117.3(3) . . ?
O2 C1 C2 118.1(3) . . ?
C7 C2 C3 120.2(3) . . ?
C7 C2 C1 118.4(3) . . ?
C3 C2 C1 121.4(3) . . ?
C4 C3 C2 119.4(3) . . ?
C4 C3 H3 120.3 . . ?
C2 C3 H3 120.3 . . ?
C3 C4 C5 119.8(3) . . ?
C3 C4 C8 122.7(3) . . ?
C5 C4 C8 117.5(3) . . ?
C6 C5 C4 121.8(3) . . ?
C6 C5 H5 119.1 . . ?
C4 C5 H5 119.1 . . ?
C5 C6 C7 117.5(3) . . ?
C5 C6 C6 120.7(4) . 7 ?
C7 C6 C6 121.8(4) . 7 ?
C2 C7 C6 121.3(3) . . ?
C2 C7 H7 119.4 . . ?
C6 C7 H7 119.4 . . ?
O4 C8 O3 125.5(3) . . ?
O4 C8 C4 120.9(3) . . ?
O3 C8 C4 113.5(3) . . ?
N2 C9 N3 124.2(3) . . ?
N2 C9 N1 112.1(3) . . ?
N3 C9 N1 123.7(3) . . ?
C9 N1 C9 103.5(3) 6 . ?
C9 N1 Zn1 127.70(17) 6 . ?
C9 N1 Zn1 127.70(17) . . ?
C9 N2 N2 106.14(17) . 6 ?
C9 N2 Zn2 129.6(2) . . ?
N2 N2 Zn2 123.80(7) 6 . ?
C9 N3 H3A 120.0 . . ?
C9 N3 H3B 120.0 . . ?
H3A N3 H3B 120.0 . . ?
C1 O1 Zn1 139.5(2) . . ?
C1 O2 Zn1 114.9(2) . 5 ?
C8 O3 Zn2 127.1(3) . 7 ?

_refine_diff_density_max         0.476
_refine_diff_density_min         -0.782
_refine_diff_density_rms         0.078

# SQUEEZE RESULTS (Version = 220119)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
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 -0.011 0.500 -0.011 1007 277 ' '
2 0.324 0.000 -0.176 988 274 ' '
# Missing Reflections Below sin(th)/lambda = 0.25
loop_
_platon_missing_refln_index_h
_platon_missing_refln_index_k
_platon_missing_refln_index_l
_platon_missing_refln_theta
1 7 0 7.319
0 8 0 8.202
-6 0 4 7.535
0 0 4 7.920
-1 1 4 7.216
-1 3 4 7.779
-2 4 4 7.777
-4 0 5 7.951
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          ?

