# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_L
_database_code_depnum_ccdc_archive 'CCDC 2063021'
loop_
_audit_author_name
_audit_author_address
'Jubaraj Bikash Baruah'
;Indian Institute of Technology Guwahati
India
;
_audit_update_record             
;
2021-02-15 deposited with the CCDC.	2021-04-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C13 H15 N3 O2'
_chemical_formula_weight         245.28

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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'

_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'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z+1/2'

_cell_length_a                   12.3714(12)
_cell_length_b                   18.5178(17)
_cell_length_c                   5.6651(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1297.8(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    7425
_cell_measurement_theta_min      2.20
_cell_measurement_theta_max      18.99

_exptl_crystal_description       Plate
_exptl_crystal_colour            White
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.255
_exptl_crystal_F_000             520
_exptl_transmission_factor_min   0.920
_exptl_transmission_factor_max   0.949
_exptl_crystal_size_max          1.0
_exptl_crystal_size_mid          0.8
_exptl_crystal_size_min          0.6
_exptl_absorpt_coefficient_mu    0.087
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   multi-scan
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(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            63104
_diffrn_reflns_av_unetI/netI     0.0366
_diffrn_reflns_av_R_equivalents  0.0967
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_theta_min         1.980
_diffrn_reflns_theta_max         28.285
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             3226
_reflns_number_gt                2393
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.818
_reflns_Friedel_fraction_max     0.997
_reflns_Friedel_fraction_full    1.000

_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.1300P)²+0.0001P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 793 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.1(10)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         3226
_refine_ls_number_parameters     179
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0928
_refine_ls_R_factor_gt           0.0641
_refine_ls_wR_factor_ref         0.2067
_refine_ls_wR_factor_gt          0.1804
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_restrained_S_all      1.093
_refine_ls_shift/su_max          0.001
_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
O1 O 0.4409(2) 0.30745(15) 0.3731(6) 0.0698(9) Uani 1 1 d . . . . .
O2 O 0.2408(3) 0.33264(18) 0.1497(8) 0.0723(9) Uani 1 1 d . . . . .
N1 N 0.5466(3) 0.20642(18) 0.4147(6) 0.0593(9) Uani 1 1 d . . . . .
N2 N 0.5828(3) 0.2887(2) 0.1290(7) 0.0610(9) Uani 1 1 d . . . . .
N3 N 0.7039(3) 0.5414(2) 0.3784(7) 0.0660(9) Uani 1 1 d . . . . .
C7 C 0.5177(3) 0.26978(19) 0.3100(7) 0.0526(9) Uani 1 1 d . . . . .
C4 C 0.4975(3) 0.1717(2) 0.6060(8) 0.0514(9) Uani 1 1 d . . . . .
C9 C 0.6179(3) 0.4209(2) 0.1447(6) 0.0487(8) Uani 1 1 d . . . . .
C10 C 0.6747(3) 0.4137(2) 0.3524(7) 0.0535(9) Uani 1 1 d . . . . .
H10 H 0.6852 0.3682 0.4182 0.064 Uiso 1 1 calc R U . . .
C11 C 0.7159(4) 0.4742(2) 0.4629(8) 0.0610(10) Uani 1 1 d . . . . .
H11 H 0.7540 0.4680 0.6030 0.073 Uiso 1 1 calc R U . . .
C13 C 0.6063(3) 0.4905(2) 0.0565(7) 0.0562(9) Uani 1 1 d . . . . .
H13 H 0.5690 0.4983 -0.0839 0.067 Uiso 1 1 calc R U . . .
C12 C 0.6501(4) 0.5481(2) 0.1779(9) 0.0667(12) Uani 1 1 d . . . . .
H12 H 0.6414 0.5941 0.1152 0.080 Uiso 1 1 calc R U . . .
C8 C 0.5694(4) 0.3578(2) 0.0141(8) 0.0612(10) Uani 1 1 d . . . . .
H8A H 0.4927 0.3668 -0.0071 0.073 Uiso 1 1 calc R U . . .
H8B H 0.6019 0.3553 -0.1415 0.073 Uiso 1 1 calc R U . . .
C5 C 0.4091(3) 0.1979(2) 0.7289(10) 0.0672(12) Uani 1 1 d . . . . .
H5 H 0.3766 0.2410 0.6838 0.081 Uiso 1 1 calc R U . . .
C6 C 0.3695(4) 0.1593(3) 0.9191(9) 0.0727(13) Uani 1 1 d . . . . .
H6 H 0.3104 0.1772 1.0020 0.087 Uiso 1 1 calc R U . . .
C3 C 0.5434(4) 0.1071(2) 0.6800(9) 0.0667(11) Uani 1 1 d . . . . .
H3 H 0.6030 0.0888 0.5999 0.080 Uiso 1 1 calc R U . . .
C1 C 0.4154(4) 0.0953(3) 0.9883(11) 0.0736(12) Uani 1 1 d . . . . .
H1 H 0.3873 0.0697 1.1155 0.088 Uiso 1 1 calc R U . . .
C2 C 0.5026(4) 0.0699(3) 0.8682(10) 0.0787(14) Uani 1 1 d . . . . .
H2 H 0.5347 0.0268 0.9146 0.094 Uiso 1 1 calc R U . . .
H1A H 0.605(4) 0.186(2) 0.335(9) 0.060(11) Uiso 1 1 d . . . . .
H2A H 0.633(4) 0.265(3) 0.070(9) 0.069(14) Uiso 1 1 d . . . . .
H2B H 0.301(4) 0.322(2) 0.221(9) 0.061(13) Uiso 1 1 d . . . . .
H2C H 0.254(4) 0.373(4) 0.042(12) 0.095(18) 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
O1 C7 1.232(4) . ?
O2 H2B 0.87(5) . ?
O2 H2C 0.98(8) . ?
N1 C7 1.362(5) . ?
N1 C4 1.399(6) . ?
N1 H1A 0.93(5) . ?
N2 C7 1.350(5) . ?
N2 C8 1.446(6) . ?
N2 H2A 0.83(5) . ?
N3 C12 1.322(6) . ?
N3 C11 1.341(6) . ?
C4 C5 1.385(6) . ?
C4 C3 1.389(6) . ?
C9 C10 1.376(5) . ?
C9 C13 1.391(5) . ?
C9 C8 1.507(6) . ?
C10 C11 1.381(6) . ?
C10 H10 0.9300 . ?
C11 H11 0.9300 . ?
C13 C12 1.379(6) . ?
C13 H13 0.9300 . ?
C12 H12 0.9300 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C5 C6 1.382(7) . ?
C5 H5 0.9300 . ?
C6 C1 1.372(7) . ?
C6 H6 0.9300 . ?
C3 C2 1.365(7) . ?
C3 H3 0.9300 . ?
C1 C2 1.359(7) . ?
C1 H1 0.9300 . ?
C2 H2 0.9300 . ?

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
H2B O2 H2C 109(4) . . ?
C7 N1 C4 128.3(3) . . ?
C7 N1 H1A 110(3) . . ?
C4 N1 H1A 122(3) . . ?
C7 N2 C8 120.3(4) . . ?
C7 N2 H2A 128(4) . . ?
C8 N2 H2A 112(4) . . ?
C12 N3 C11 116.7(4) . . ?
O1 C7 N2 122.2(4) . . ?
O1 C7 N1 124.3(4) . . ?
N2 C7 N1 113.5(3) . . ?
C5 C4 C3 118.2(4) . . ?
C5 C4 N1 124.8(4) . . ?
C3 C4 N1 116.9(3) . . ?
C10 C9 C13 116.7(4) . . ?
C10 C9 C8 123.3(3) . . ?
C13 C9 C8 120.0(4) . . ?
C9 C10 C11 119.9(4) . . ?
C9 C10 H10 120.1 . . ?
C11 C10 H10 120.1 . . ?
N3 C11 C10 123.3(4) . . ?
N3 C11 H11 118.3 . . ?
C10 C11 H11 118.3 . . ?
C12 C13 C9 119.8(4) . . ?
C12 C13 H13 120.1 . . ?
C9 C13 H13 120.1 . . ?
N3 C12 C13 123.6(4) . . ?
N3 C12 H12 118.2 . . ?
C13 C12 H12 118.2 . . ?
N2 C8 C9 114.8(4) . . ?
N2 C8 H8A 108.6 . . ?
C9 C8 H8A 108.6 . . ?
N2 C8 H8B 108.6 . . ?
C9 C8 H8B 108.6 . . ?
H8A C8 H8B 107.6 . . ?
C6 C5 C4 119.4(4) . . ?
C6 C5 H5 120.3 . . ?
C4 C5 H5 120.3 . . ?
C1 C6 C5 121.5(4) . . ?
C1 C6 H6 119.3 . . ?
C5 C6 H6 119.3 . . ?
C2 C3 C4 121.2(4) . . ?
C2 C3 H3 119.4 . . ?
C4 C3 H3 119.4 . . ?
C2 C1 C6 119.0(5) . . ?
C2 C1 H1 120.5 . . ?
C6 C1 H1 120.5 . . ?
C1 C2 C3 120.7(5) . . ?
C1 C2 H2 119.7 . . ?
C3 C2 H2 119.7 . . ?

_refine_diff_density_max         0.119
_refine_diff_density_min         -0.199
_refine_diff_density_rms         0.043


####################################################################### 
# 
# 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_CP-4
_database_code_depnum_ccdc_archive 'CCDC 2063025'
loop_
_audit_author_name
_audit_author_address
'Jubaraj Bikash Baruah'
;Indian Institute of Technology Guwahati
India
;
_audit_update_record             
;
2021-04-14 deposited with the CCDC.	2021-04-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C30 H34 N6 O8 Zn'
_chemical_formula_weight         672.00

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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           56
_space_group_name_H-M_alt        'P c c n'
_space_group_name_Hall           '-P 2ab 2ac'

_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+1/2, -y+1/2, z'
'x+1/2, -y, -z+1/2'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'-x-1/2, y, z-1/2'
'x, -y-1/2, z-1/2'

_cell_length_a                   11.626(7)
_cell_length_b                   30.46(2)
_cell_length_c                   8.952(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3170(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    3723
_cell_measurement_theta_min      2.66
_cell_measurement_theta_max      27.58

_exptl_crystal_description       Plate
_exptl_crystal_colour            White
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.408
_exptl_crystal_F_000             1400
_exptl_transmission_factor_min   0.554
_exptl_transmission_factor_max   0.717
_exptl_crystal_size_max          0.8
_exptl_crystal_size_mid          0.6
_exptl_crystal_size_min          0.4
_exptl_absorpt_coefficient_mu    0.833
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   multi-scan
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(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            45033
_diffrn_reflns_av_unetI/netI     0.0364
_diffrn_reflns_av_R_equivalents  0.1041
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         2.663
_diffrn_reflns_theta_max         25.048
_diffrn_reflns_theta_full        25.048
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measured_fraction_theta_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_point_group_measured_fraction_full 0.984
_reflns_number_total             2770
_reflns_number_gt                2218
_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0838P)²] 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_number_reflns         2770
_refine_ls_number_parameters     206
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0556
_refine_ls_R_factor_gt           0.0383
_refine_ls_wR_factor_ref         0.1243
_refine_ls_wR_factor_gt          0.1159
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_restrained_S_all      1.066
_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 0.5000 0.0000 0.5000 0.02565(18) Uani 1 2 d S . P . .
O1 O 0.41778(17) 0.23673(6) 0.4238(2) 0.0498(5) Uani 1 1 d . . . . .
O2 O 0.33545(13) -0.02818(5) 0.50316(17) 0.0333(4) Uani 1 1 d D . . . .
H2B H 0.3031 -0.0222 0.5858 0.050 Uiso 1 1 d DR U . . .
H2C H 0.2788 -0.0184 0.4247 0.050 Uiso 1 1 d DR U . . .
O3 O 0.51220(13) -0.01710(7) 0.2767(2) 0.0368(4) Uani 1 1 d . . . . .
O4 O 0.68641(15) 0.00497(7) 0.2099(2) 0.0506(5) Uani 1 1 d . . . . .
N1 N 0.49380(17) 0.27236(8) 0.2225(3) 0.0438(6) Uani 1 1 d D . . . .
H1A H 0.4979 0.2721 0.1266 0.053 Uiso 1 1 calc DR U . . .
N2 N 0.36872(18) 0.21511(6) 0.1924(2) 0.0420(5) Uani 1 1 d D . . . .
H2A H 0.3804 0.2171 0.0978 0.050 Uiso 1 1 calc DR U . . .
N3 N 0.43196(15) 0.06456(6) 0.4285(2) 0.0338(5) Uani 1 1 d . . . . .
C1 C 0.6826(4) 0.37117(13) 0.4358(6) 0.0886(12) Uani 1 1 d D . . . .
H1 H 0.7257 0.3931 0.4813 0.106 Uiso 1 1 calc DR U . . .
C2 C 0.6168(3) 0.38054(11) 0.3136(5) 0.0784(11) Uani 1 1 d . . . . .
H2 H 0.6148 0.4090 0.2764 0.094 Uiso 1 1 calc R U . . .
C3 C 0.5530(3) 0.34792(9) 0.2446(4) 0.0617(8) Uani 1 1 d . . . . .
H3 H 0.5075 0.3546 0.1623 0.074 Uiso 1 1 calc R U . . .
C4 C 0.5572(2) 0.30530(8) 0.2986(3) 0.0439(6) Uani 1 1 d . . . . .
C5 C 0.6240(3) 0.29605(10) 0.4213(4) 0.0605(8) Uani 1 1 d . . . . .
H5 H 0.6284 0.2675 0.4574 0.073 Uiso 1 1 calc R U . . .
C6 C 0.6847(4) 0.32924(15) 0.4910(4) 0.0828(12) Uani 1 1 d . . . . .
H6 H 0.7273 0.3230 0.5763 0.099 Uiso 1 1 calc R U . . .
C7 C 0.4275(2) 0.24139(7) 0.2879(3) 0.0372(6) Uani 1 1 d . . . . .
C8 C 0.2865(2) 0.18377(8) 0.2492(3) 0.0432(6) Uani 1 1 d . . . . .
H8A H 0.2341 0.1759 0.1693 0.052 Uiso 1 1 calc R U . . .
H8B H 0.2417 0.1977 0.3273 0.052 Uiso 1 1 calc R U . . .
C9 C 0.3391(2) 0.14219(7) 0.3115(3) 0.0350(5) Uani 1 1 d . . . . .
C10 C 0.4474(2) 0.12815(8) 0.2719(3) 0.0458(7) Uani 1 1 d . . . . .
H10 H 0.4917 0.1445 0.2056 0.055 Uiso 1 1 calc R U . . .
C11 C 0.4900(2) 0.08958(9) 0.3314(4) 0.0432(7) Uani 1 1 d . . . . .
H11 H 0.5630 0.0805 0.3024 0.052 Uiso 1 1 calc R U . . .
C12 C 0.3269(2) 0.07868(8) 0.4675(3) 0.0401(6) Uani 1 1 d . . . . .
H12 H 0.2850 0.0622 0.5358 0.048 Uiso 1 1 calc R U . . .
C13 C 0.2783(2) 0.11629(7) 0.4114(3) 0.0427(6) Uani 1 1 d . . . . .
H13 H 0.2045 0.1244 0.4404 0.051 Uiso 1 1 calc R U . . .
C14 C 0.5873(2) -0.00842(8) 0.1808(3) 0.0336(5) Uani 1 1 d . . . . .
C15 C 0.5510(3) -0.01434(12) 0.0203(3) 0.0471(7) Uani 1 1 d . . . . .
H15A H 0.5311 -0.0449 0.0036 0.057 Uiso 1 1 calc R U . . .
H15B H 0.6152 -0.0072 -0.0445 0.057 Uiso 1 1 calc R U . . .


_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 O3 2.070(2) 5_656 ?
Zn1 O3 2.070(2) . ?
Zn1 O2 2.0970(19) 5_656 ?
Zn1 O2 2.0970(19) . ?
Zn1 N3 2.214(2) . ?
Zn1 N3 2.214(2) 5_656 ?
O1 C7 1.229(3) . ?
O2 H2B 0.8500 . ?
O2 H2C 1.0082 . ?
O3 C14 1.253(3) . ?
O4 C14 1.249(3) . ?
N1 C7 1.352(3) . ?
N1 C4 1.419(4) . ?
N1 H1A 0.8600 . ?
N2 C7 1.356(3) . ?
N2 C8 1.443(3) . ?
N2 H2A 0.8600 . ?
N3 C11 1.338(3) . ?
N3 C12 1.341(3) . ?
C1 C2 1.364(6) . ?
C1 C6 1.370(6) . ?
C1 H1 0.9300 . ?
C2 C3 1.385(5) . ?
C2 H2 0.9300 . ?
C3 C4 1.386(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.375(4) . ?
C5 C6 1.381(5) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C8 C9 1.513(3) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C10 1.376(4) . ?
C9 C13 1.387(3) . ?
C10 C11 1.382(4) . ?
C10 H10 0.9300 . ?
C11 H11 0.9300 . ?
C12 C13 1.373(4) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C14 C15 1.508(4) . ?
C15 C15 1.518(6) 5_655 ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?

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
O3 Zn1 O3 180.0 5_656 . ?
O3 Zn1 O2 88.43(6) 5_656 5_656 ?
O3 Zn1 O2 91.57(6) . 5_656 ?
O3 Zn1 O2 91.57(6) 5_656 . ?
O3 Zn1 O2 88.43(6) . . ?
O2 Zn1 O2 180.0 5_656 . ?
O3 Zn1 N3 91.79(8) 5_656 . ?
O3 Zn1 N3 88.21(8) . . ?
O2 Zn1 N3 87.62(7) 5_656 . ?
O2 Zn1 N3 92.38(7) . . ?
O3 Zn1 N3 88.21(8) 5_656 5_656 ?
O3 Zn1 N3 91.79(8) . 5_656 ?
O2 Zn1 N3 92.38(7) 5_656 5_656 ?
O2 Zn1 N3 87.62(7) . 5_656 ?
N3 Zn1 N3 180.0 . 5_656 ?
Zn1 O2 H2B 109.1 . . ?
Zn1 O2 H2C 117.7 . . ?
H2B O2 H2C 104.7 . . ?
C14 O3 Zn1 131.03(16) . . ?
C7 N1 C4 125.5(2) . . ?
C7 N1 H1A 117.2 . . ?
C4 N1 H1A 117.2 . . ?
C7 N2 C8 120.1(2) . . ?
C7 N2 H2A 119.9 . . ?
C8 N2 H2A 119.9 . . ?
C11 N3 C12 116.4(2) . . ?
C11 N3 Zn1 120.89(16) . . ?
C12 N3 Zn1 122.34(16) . . ?
C2 C1 C6 119.6(3) . . ?
C2 C1 H1 120.2 . . ?
C6 C1 H1 120.2 . . ?
C1 C2 C3 120.5(3) . . ?
C1 C2 H2 119.8 . . ?
C3 C2 H2 119.8 . . ?
C2 C3 C4 119.9(3) . . ?
C2 C3 H3 120.1 . . ?
C4 C3 H3 120.1 . . ?
C5 C4 C3 119.4(3) . . ?
C5 C4 N1 122.2(2) . . ?
C3 C4 N1 118.5(3) . . ?
C4 C5 C6 120.0(3) . . ?
C4 C5 H5 120.0 . . ?
C6 C5 H5 120.0 . . ?
C1 C6 C5 120.7(4) . . ?
C1 C6 H6 119.7 . . ?
C5 C6 H6 119.7 . . ?
O1 C7 N1 124.2(2) . . ?
O1 C7 N2 120.6(2) . . ?
N1 C7 N2 115.2(2) . . ?
N2 C8 C9 114.6(2) . . ?
N2 C8 H8A 108.6 . . ?
C9 C8 H8A 108.6 . . ?
N2 C8 H8B 108.6 . . ?
C9 C8 H8B 108.6 . . ?
H8A C8 H8B 107.6 . . ?
C10 C9 C13 117.1(2) . . ?
C10 C9 C8 122.3(2) . . ?
C13 C9 C8 120.5(2) . . ?
C9 C10 C11 119.5(2) . . ?
C9 C10 H10 120.3 . . ?
C11 C10 H10 120.3 . . ?
N3 C11 C10 123.7(2) . . ?
N3 C11 H11 118.2 . . ?
C10 C11 H11 118.2 . . ?
N3 C12 C13 123.2(2) . . ?
N3 C12 H12 118.4 . . ?
C13 C12 H12 118.4 . . ?
C12 C13 C9 120.0(2) . . ?
C12 C13 H13 120.0 . . ?
C9 C13 H13 120.0 . . ?
O4 C14 O3 124.7(2) . . ?
O4 C14 C15 119.7(2) . . ?
O3 C14 C15 115.6(2) . . ?
C14 C15 C15 112.2(3) . 5_655 ?
C14 C15 H15A 109.2 . . ?
C15 C15 H15A 109.2 5_655 . ?
C14 C15 H15B 109.2 . . ?
C15 C15 H15B 109.2 5_655 . ?
H15A C15 H15B 107.9 . . ?

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
C6 C1 C2 C3 -0.5(7) . . . . ?
C1 C2 C3 C4 -0.9(6) . . . . ?
C2 C3 C4 C5 0.6(5) . . . . ?
C2 C3 C4 N1 -178.0(3) . . . . ?
C7 N1 C4 C5 46.2(4) . . . . ?
C7 N1 C4 C3 -135.2(3) . . . . ?
C3 C4 C5 C6 1.1(5) . . . . ?
N1 C4 C5 C6 179.6(3) . . . . ?
C2 C1 C6 C5 2.2(7) . . . . ?
C4 C5 C6 C1 -2.5(6) . . . . ?
C4 N1 C7 O1 -3.3(4) . . . . ?
C4 N1 C7 N2 175.7(2) . . . . ?
C8 N2 C7 O1 5.2(3) . . . . ?
C8 N2 C7 N1 -173.8(2) . . . . ?
C7 N2 C8 C9 -79.0(3) . . . . ?
N2 C8 C9 C10 -21.7(3) . . . . ?
N2 C8 C9 C13 158.7(2) . . . . ?
C13 C9 C10 C11 0.3(4) . . . . ?
C8 C9 C10 C11 -179.2(3) . . . . ?
C12 N3 C11 C10 0.1(4) . . . . ?
Zn1 N3 C11 C10 173.8(2) . . . . ?
C9 C10 C11 N3 -0.7(5) . . . . ?
C11 N3 C12 C13 0.9(4) . . . . ?
Zn1 N3 C12 C13 -172.7(2) . . . . ?
N3 C12 C13 C9 -1.3(4) . . . . ?
C10 C9 C13 C12 0.6(4) . . . . ?
C8 C9 C13 C12 -179.8(2) . . . . ?
Zn1 O3 C14 O4 17.0(4) . . . . ?
Zn1 O3 C14 C15 -161.92(19) . . . . ?
O4 C14 C15 C15 -119.5(4) . . . 5_655 ?
O3 C14 C15 C15 59.5(5) . . . 5_655 ?

_refine_diff_density_max         0.351
_refine_diff_density_min         -1.083
_refine_diff_density_rms         0.083



####################################################################### 
# 
# 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_CP-3
_database_code_depnum_ccdc_archive 'CCDC 2063024'
loop_
_audit_author_name
_audit_author_address
'Jubaraj Bikash Baruah'
;Indian Institute of Technology Guwahati
India
;
_audit_update_record             
;
2021-02-15 deposited with the CCDC.	2021-04-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C34 H34 Co N6 O8'
_chemical_formula_weight         713.60

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   11.4051(14)
_cell_length_b                   8.0096(10)
_cell_length_c                   19.454(2)
_cell_angle_alpha                90
_cell_angle_beta                 106.613(3)
_cell_angle_gamma                90
_cell_volume                     1702.9(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9970
_cell_measurement_theta_min      2.41
_cell_measurement_theta_max      26.02

_exptl_crystal_description       Block
_exptl_crystal_colour            Pink
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.392
_exptl_crystal_F_000             742
_exptl_transmission_factor_min   0.588
_exptl_transmission_factor_max   0.713
_exptl_crystal_size_max          1.0
_exptl_crystal_size_mid          0.8
_exptl_crystal_size_min          0.6
_exptl_absorpt_coefficient_mu    0.564
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   multi-scan
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(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            66077
_diffrn_reflns_av_unetI/netI     0.0162
_diffrn_reflns_av_R_equivalents  0.0402
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.871
_diffrn_reflns_theta_max         28.595
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             4351
_reflns_number_gt                3639
_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0400P)²+0.5000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4351
_refine_ls_number_parameters     236
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0403
_refine_ls_R_factor_gt           0.0310
_refine_ls_wR_factor_ref         0.0858
_refine_ls_wR_factor_gt          0.0805
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_restrained_S_all      1.078
_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 0.5000 1.0000 0.5000 0.02579(8) Uani 1 2 d S . P . .
O3 O 0.67626(8) 0.98330(13) 0.48938(5) 0.0354(2) Uani 1 1 d . . . . .
O2 O 0.45508(10) 1.17282(14) 0.41497(5) 0.0383(2) Uani 1 1 d . . . . .
H2B H 0.4785 1.1374 0.3816 0.057 Uiso 1 1 calc R U . . .
O4 O 0.78045(9) 0.88427(17) 0.59686(6) 0.0487(3) Uani 1 1 d . . . . .
O1 O 0.46665(11) 0.15907(15) 0.27566(6) 0.0504(3) Uani 1 1 d . . . . .
N3 N 0.44764(10) 0.79242(15) 0.42776(6) 0.0330(2) Uani 1 1 d . . . . .
N1 N 0.48637(15) 0.22722(19) 0.16621(8) 0.0494(4) Uani 1 1 d . . . . .
N2 N 0.36572(14) 0.38368(18) 0.21672(7) 0.0454(3) Uani 1 1 d . . . . .
C9 C 0.35823(13) 0.54336(18) 0.32556(8) 0.0346(3) Uani 1 1 d . . . . .
C13 C 0.31790(14) 0.5570(2) 0.38610(9) 0.0415(3) Uani 1 1 d . . . . .
H13 H 0.2600 0.4827 0.3934 0.050 Uiso 1 1 calc R U . . .
C14 C 0.77334(12) 0.94315(19) 0.53624(7) 0.0321(3) Uani 1 1 d . . . . .
C15 C 0.89116(12) 0.97297(17) 0.51737(8) 0.0320(3) Uani 1 1 d . . . . .
C10 C 0.44726(14) 0.6532(2) 0.31908(8) 0.0399(3) Uani 1 1 d . . . . .
H10 H 0.4792 0.6456 0.2802 0.048 Uiso 1 1 calc R U . . .
C7 C 0.44130(14) 0.25163(19) 0.22345(8) 0.0387(3) Uani 1 1 d . . . . .
C17 C 0.99884(12) 1.0883(2) 0.43845(8) 0.0388(3) Uani 1 1 d . . . . .
H17 H 0.9978 1.1480 0.3973 0.047 Uiso 1 1 calc R U . . .
C8 C 0.29957(14) 0.4165(2) 0.26858(9) 0.0434(4) Uani 1 1 d . . . . .
H8A H 0.2907 0.3123 0.2920 0.052 Uiso 1 1 calc R U . . .
H8B H 0.2181 0.4553 0.2432 0.052 Uiso 1 1 calc R U . . .
C16 C 0.89085(12) 1.0604(2) 0.45593(8) 0.0393(3) Uani 1 1 d . . . . .
H16 H 0.8174 1.1008 0.4261 0.047 Uiso 1 1 calc R U . . .
C11 C 0.48890(14) 0.77469(19) 0.37067(8) 0.0389(3) Uani 1 1 d . . . . .
H11 H 0.5489 0.8480 0.3653 0.047 Uiso 1 1 calc R U . . .
C12 C 0.36407(14) 0.68093(19) 0.43520(8) 0.0403(3) Uani 1 1 d . . . . .
H12 H 0.3361 0.6880 0.4756 0.048 Uiso 1 1 calc R U . . .
C4 C 0.57745(16) 0.1134(2) 0.16009(9) 0.0458(4) Uani 1 1 d . . . . .
C1 C 0.7633(2) -0.0868(4) 0.14094(19) 0.0916(9) Uani 1 1 d . . . . .
H1 H 0.8274 -0.1521 0.1354 0.110 Uiso 1 1 calc R U . . .
C5 C 0.6305(3) -0.0031(3) 0.20972(13) 0.0812(8) Uani 1 1 d . . . . .
H5 H 0.6043 -0.0166 0.2505 0.097 Uiso 1 1 calc R U . . .
C3 C 0.6144(3) 0.1237(3) 0.09947(16) 0.0932(9) Uani 1 1 d . . . . .
H3 H 0.5759 0.1985 0.0635 0.112 Uiso 1 1 calc R U . . .
C6 C 0.7238(3) -0.1022(4) 0.19965(16) 0.1015(10) Uani 1 1 d . . . . .
H6 H 0.7600 -0.1813 0.2342 0.122 Uiso 1 1 calc R U . . .
C2 C 0.7080(4) 0.0249(4) 0.0907(2) 0.1146(13) Uani 1 1 d . . . . .
H2 H 0.7331 0.0358 0.0495 0.138 Uiso 1 1 calc R U . . .
H1A H 0.4657(18) 0.293(3) 0.1332(11) 0.059(6) Uiso 1 1 d . . . . .
H2A H 0.3469(19) 0.440(3) 0.1791(11) 0.055(6) Uiso 1 1 d . . . . .
H2C H 0.380(2) 1.165(3) 0.4053(12) 0.074(7) 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
Co1 O3 2.0830(9) . ?
Co1 O3 2.0830(9) 3_676 ?
Co1 O2 2.1048(10) 3_676 ?
Co1 O2 2.1048(10) . ?
Co1 N3 2.1485(12) . ?
Co1 N3 2.1485(12) 3_676 ?
O3 C14 1.2583(17) . ?
O2 H2B 0.8200 . ?
O2 H2C 0.82(2) . ?
O4 C14 1.2511(18) . ?
O1 C7 1.2235(18) . ?
N3 C11 1.3319(18) . ?
N3 C12 1.3437(18) . ?
N1 C7 1.367(2) . ?
N1 C4 1.412(2) . ?
N1 H1A 0.81(2) . ?
N2 C7 1.347(2) . ?
N2 C8 1.446(2) . ?
N2 H2A 0.84(2) . ?
C9 C10 1.376(2) . ?
C9 C13 1.386(2) . ?
C9 C8 1.511(2) . ?
C13 C12 1.374(2) . ?
C13 H13 0.9300 . ?
C14 C15 1.5098(18) . ?
C15 C16 1.384(2) . ?
C15 C17 1.3917(19) 3_776 ?
C10 C11 1.381(2) . ?
C10 H10 0.9300 . ?
C17 C16 1.3864(19) . ?
C17 C15 1.3918(19) 3_776 ?
C17 H17 0.9300 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C16 H16 0.9300 . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C4 C5 1.355(3) . ?
C4 C3 1.363(3) . ?
C1 C2 1.342(5) . ?
C1 C6 1.348(4) . ?
C1 H1 0.9300 . ?
C5 C6 1.386(3) . ?
C5 H5 0.9300 . ?
C3 C2 1.378(4) . ?
C3 H3 0.9300 . ?
C6 H6 0.9300 . ?
C2 H2 0.9300 . ?

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
O3 Co1 O3 180.00(5) . 3_676 ?
O3 Co1 O2 90.61(4) . 3_676 ?
O3 Co1 O2 89.38(4) 3_676 3_676 ?
O3 Co1 O2 89.38(4) . . ?
O3 Co1 O2 90.62(4) 3_676 . ?
O2 Co1 O2 180.0 3_676 . ?
O3 Co1 N3 88.92(4) . . ?
O3 Co1 N3 91.08(4) 3_676 . ?
O2 Co1 N3 87.98(5) 3_676 . ?
O2 Co1 N3 92.02(5) . . ?
O3 Co1 N3 91.08(4) . 3_676 ?
O3 Co1 N3 88.92(4) 3_676 3_676 ?
O2 Co1 N3 92.02(5) 3_676 3_676 ?
O2 Co1 N3 87.98(5) . 3_676 ?
N3 Co1 N3 180.00(6) . 3_676 ?
C14 O3 Co1 128.24(9) . . ?
Co1 O2 H2B 109.5 . . ?
Co1 O2 H2C 97.8(16) . . ?
H2B O2 H2C 110.2 . . ?
C11 N3 C12 116.71(12) . . ?
C11 N3 Co1 121.98(10) . . ?
C12 N3 Co1 121.12(9) . . ?
C7 N1 C4 128.16(14) . . ?
C7 N1 H1A 117.4(15) . . ?
C4 N1 H1A 113.9(15) . . ?
C7 N2 C8 121.47(14) . . ?
C7 N2 H2A 120.6(14) . . ?
C8 N2 H2A 117.3(14) . . ?
C10 C9 C13 117.41(13) . . ?
C10 C9 C8 123.09(14) . . ?
C13 C9 C8 119.43(14) . . ?
C12 C13 C9 119.57(14) . . ?
C12 C13 H13 120.2 . . ?
C9 C13 H13 120.2 . . ?
O4 C14 O3 125.84(12) . . ?
O4 C14 C15 117.81(12) . . ?
O3 C14 C15 116.33(13) . . ?
C16 C15 C17 119.41(13) . 3_776 ?
C16 C15 C14 120.47(12) . . ?
C17 C15 C14 120.12(13) 3_776 . ?
C9 C10 C11 119.56(13) . . ?
C9 C10 H10 120.2 . . ?
C11 C10 H10 120.2 . . ?
O1 C7 N2 123.31(15) . . ?
O1 C7 N1 122.33(15) . . ?
N2 C7 N1 114.35(14) . . ?
C16 C17 C15 119.91(14) . 3_776 ?
C16 C17 H17 120.0 . . ?
C15 C17 H17 120.0 3_776 . ?
N2 C8 C9 115.09(14) . . ?
N2 C8 H8A 108.5 . . ?
C9 C8 H8A 108.5 . . ?
N2 C8 H8B 108.5 . . ?
C9 C8 H8B 108.5 . . ?
H8A C8 H8B 107.5 . . ?
C15 C16 C17 120.68(13) . . ?
C15 C16 H16 119.7 . . ?
C17 C16 H16 119.7 . . ?
N3 C11 C10 123.44(14) . . ?
N3 C11 H11 118.3 . . ?
C10 C11 H11 118.3 . . ?
N3 C12 C13 123.23(14) . . ?
N3 C12 H12 118.4 . . ?
C13 C12 H12 118.4 . . ?
C5 C4 C3 118.2(2) . . ?
C5 C4 N1 125.01(18) . . ?
C3 C4 N1 116.78(18) . . ?
C2 C1 C6 118.4(2) . . ?
C2 C1 H1 120.8 . . ?
C6 C1 H1 120.8 . . ?
C4 C5 C6 119.9(2) . . ?
C4 C5 H5 120.1 . . ?
C6 C5 H5 120.1 . . ?
C4 C3 C2 120.9(3) . . ?
C4 C3 H3 119.5 . . ?
C2 C3 H3 119.5 . . ?
C1 C6 C5 121.6(3) . . ?
C1 C6 H6 119.2 . . ?
C5 C6 H6 119.2 . . ?
C1 C2 C3 120.8(3) . . ?
C1 C2 H2 119.6 . . ?
C3 C2 H2 119.6 . . ?

_refine_diff_density_max         0.260
_refine_diff_density_min         -0.316
_refine_diff_density_rms         0.044


####################################################################### 
# 
# 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_CP-2
_database_code_depnum_ccdc_archive 'CCDC 2063023'
loop_
_audit_author_name
_audit_author_address
'Jubaraj Bikash Baruah'
;Indian Institute of Technology Guwahati
India
;
_audit_update_record             
;
2021-02-15 deposited with the CCDC.	2021-04-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C30 H32 Co N6 O8'
_chemical_formula_weight         663.54

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           56
_space_group_name_H-M_alt        'P c c n'
_space_group_name_Hall           '-P 2ab 2ac'

_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+1/2, -y+1/2, z'
'-x, y+1/2, -z+1/2'
'x+1/2, -y, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'x, -y-1/2, z-1/2'
'-x-1/2, y, z-1/2'

_cell_length_a                   30.4091(14)
_cell_length_b                   11.6865(5)
_cell_length_c                   8.9577(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3183.4(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    3041
_cell_measurement_theta_min      2.6610
_cell_measurement_theta_max      28.3100

_exptl_crystal_description       Needle
_exptl_crystal_colour            Pink
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.385
_exptl_crystal_F_000             1380
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          1.0
_exptl_crystal_size_mid          0.8
_exptl_crystal_size_min          0.6
_exptl_absorpt_coefficient_mu    0.597
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.569
_exptl_absorpt_correction_T_max  0.699
_exptl_absorpt_process_details   multi-scan
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, Eos'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            7396
_diffrn_reflns_av_unetI/netI     0.0406
_diffrn_reflns_av_R_equivalents  0.0317
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         2.660
_diffrn_reflns_theta_max         25.043
_diffrn_reflns_theta_full        25.043
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             2822
_reflns_number_gt                2259
_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0779P)²+4.2498P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2822
_refine_ls_number_parameters     218
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0570
_refine_ls_R_factor_gt           0.0444
_refine_ls_wR_factor_ref         0.1477
_refine_ls_wR_factor_gt          0.1370
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_restrained_S_all      1.000
_refine_ls_shift/su_max          0.006
_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 0.5000 0.5000 0.5000 0.0199(2) Uani 1 2 d S . P . .
O2 O 0.52892(8) 0.66236(19) 0.5009(2) 0.0295(5) Uani 1 1 d . . . . .
H2B H 0.5257 0.6922 0.4187 0.044 Uiso 1 1 calc R U . . .
O3 O 0.48661(9) 0.51273(17) 0.2751(2) 0.0317(6) Uani 1 1 d . . . . .
O4 O 0.50597(10) 0.68988(19) 0.2133(2) 0.0452(7) Uani 1 1 d . . . . .
O1 O 0.73690(8) 0.4171(2) 0.4383(2) 0.0499(7) Uani 1 1 d . . . . .
N3 N 0.56420(9) 0.4310(2) 0.4364(3) 0.0317(6) Uani 1 1 d . . . . .
N2 N 0.71556(9) 0.3675(3) 0.2074(3) 0.0396(7) Uani 1 1 d . . . . .
C15 C 0.49908(11) 0.5535(3) 0.0212(3) 0.0318(8) Uani 1 1 d . . . . .
H15 H 0.4993 0.6103 -0.0514 0.038 Uiso 1 1 calc R U . . .
N1 N 0.77238(11) 0.4936(3) 0.2363(3) 0.0436(8) Uani 1 1 d . . . . .
C14 C 0.49659(10) 0.5883(3) 0.1821(3) 0.0297(7) Uani 1 1 d . . . . .
C9 C 0.64227(11) 0.3383(3) 0.3243(3) 0.0340(7) Uani 1 1 d . . . . .
C13 C 0.61594(11) 0.2784(3) 0.4226(4) 0.0406(8) Uani 1 1 d . . . . .
H13 H 0.6238 0.2050 0.4526 0.049 Uiso 1 1 calc R U . . .
C7 C 0.74153(11) 0.4267(3) 0.3017(3) 0.0374(8) Uani 1 1 d . . . . .
C8 C 0.68421(12) 0.2860(3) 0.2636(4) 0.0416(9) Uani 1 1 d . . . . .
H8A H 0.6981 0.2418 0.3424 0.050 Uiso 1 1 calc R U . . .
H8B H 0.6766 0.2334 0.1839 0.050 Uiso 1 1 calc R U . . .
C12 C 0.57799(12) 0.3276(3) 0.4760(4) 0.0392(8) Uani 1 1 d . . . . .
H12 H 0.5611 0.2862 0.5436 0.047 Uiso 1 1 calc R U . . .
C11 C 0.59001(13) 0.4887(3) 0.3408(5) 0.0438(10) Uani 1 1 d . . . . .
H11 H 0.5813 0.5616 0.3114 0.053 Uiso 1 1 calc R U . . .
C10 C 0.62866(12) 0.4456(3) 0.2839(4) 0.0451(9) Uani 1 1 d . . . . .
H10 H 0.6454 0.4891 0.2183 0.054 Uiso 1 1 calc R U . . .
C4 C 0.80550(12) 0.5552(3) 0.3129(4) 0.0436(9) Uani 1 1 d . . . . .
C5 C 0.79598(16) 0.6231(4) 0.4351(5) 0.0624(12) Uani 1 1 d . . . . .
H5 H 0.7673 0.6289 0.4705 0.075 Uiso 1 1 calc R U . . .
C3 C 0.84797(15) 0.5500(4) 0.2600(5) 0.0641(12) Uani 1 1 d . . . . .
H3 H 0.8546 0.5046 0.1777 0.077 Uiso 1 1 calc R U . . .
C2 C 0.88104(17) 0.6127(5) 0.3296(7) 0.0872(17) Uani 1 1 d . . . . .
H2 H 0.9097 0.6092 0.2939 0.105 Uiso 1 1 calc R U . . .
C1 C 0.8712(2) 0.6793(6) 0.4507(7) 0.0924(19) Uani 1 1 d . . . . .
H1 H 0.8932 0.7225 0.4962 0.111 Uiso 1 1 calc R U . . .
C6 C 0.8299(2) 0.6823(5) 0.5039(6) 0.0873(18) Uani 1 1 d . . . . .
H6 H 0.8239 0.7251 0.5890 0.105 Uiso 1 1 calc R U . . .
H1A H 0.7757(13) 0.483(3) 0.146(5) 0.042(11) Uiso 1 1 d . . . . .
H2A H 0.7206(13) 0.375(4) 0.115(5) 0.054(12) Uiso 1 1 d . . . . .
H2C H 0.5222(17) 0.709(4) 0.566(6) 0.080(17) 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
Co1 O3 2.061(2) . ?
Co1 O3 2.061(2) 5_666 ?
Co1 O2 2.091(2) 5_666 ?
Co1 O2 2.091(2) . ?
Co1 N3 2.188(3) . ?
Co1 N3 2.188(3) 5_666 ?
O3 C14 1.251(4) . ?
O4 C14 1.252(4) . ?
O1 C7 1.237(4) . ?
N3 C12 1.328(4) . ?
N3 C11 1.343(4) . ?
N2 C7 1.348(4) . ?
N2 C8 1.438(5) . ?
C15 C15 1.308(7) 5_665 ?
C15 C14 1.500(4) . ?
N1 C7 1.354(5) . ?
N1 C4 1.415(5) . ?
C9 C10 1.368(5) . ?
C9 C13 1.381(5) . ?
C9 C8 1.516(5) . ?
C13 C12 1.375(5) . ?
C11 C10 1.377(5) . ?
C4 C3 1.377(6) . ?
C4 C5 1.383(6) . ?
C5 C6 1.386(7) . ?
C3 C2 1.391(7) . ?
C2 C1 1.368(8) . ?
C1 C6 1.346(8) . ?

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
O3 Co1 O3 180.0 . 5_666 ?
O3 Co1 O2 88.78(8) . 5_666 ?
O3 Co1 O2 91.21(8) 5_666 5_666 ?
O3 Co1 O2 91.22(8) . . ?
O3 Co1 O2 88.79(8) 5_666 . ?
O2 Co1 O2 180.0 5_666 . ?
O3 Co1 N3 87.03(10) . . ?
O3 Co1 N3 92.97(10) 5_666 . ?
O2 Co1 N3 92.30(10) 5_666 . ?
O2 Co1 N3 87.70(10) . . ?
O3 Co1 N3 92.97(10) . 5_666 ?
O3 Co1 N3 87.03(10) 5_666 5_666 ?
O2 Co1 N3 87.70(10) 5_666 5_666 ?
O2 Co1 N3 92.30(10) . 5_666 ?
N3 Co1 N3 180.0 . 5_666 ?
C14 O3 Co1 130.8(2) . . ?
C12 N3 C11 116.3(3) . . ?
C12 N3 Co1 123.2(2) . . ?
C11 N3 Co1 120.2(2) . . ?
C7 N2 C8 120.6(3) . . ?
C15 C15 C14 122.7(4) 5_665 . ?
C7 N1 C4 125.2(3) . . ?
O3 C14 O4 125.2(3) . . ?
O3 C14 C15 117.4(3) . . ?
O4 C14 C15 117.4(3) . . ?
C10 C9 C13 117.2(3) . . ?
C10 C9 C8 122.0(3) . . ?
C13 C9 C8 120.8(3) . . ?
C12 C13 C9 119.8(3) . . ?
O1 C7 N2 120.4(3) . . ?
O1 C7 N1 124.0(3) . . ?
N2 C7 N1 115.6(3) . . ?
N2 C8 C9 114.6(3) . . ?
N3 C12 C13 123.5(3) . . ?
N3 C11 C10 123.4(3) . . ?
C9 C10 C11 119.7(3) . . ?
C3 C4 C5 119.6(4) . . ?
C3 C4 N1 118.6(4) . . ?
C5 C4 N1 121.8(4) . . ?
C4 C5 C6 118.9(5) . . ?
C4 C3 C2 120.1(5) . . ?
C1 C2 C3 119.8(5) . . ?
C6 C1 C2 119.9(5) . . ?
C1 C6 C5 121.6(5) . . ?

_refine_diff_density_max         0.305
_refine_diff_density_min         -0.466
_refine_diff_density_rms         0.058


####################################################################### 
# 
# 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_CP-5
_database_code_depnum_ccdc_archive 'CCDC 2063026'
loop_
_audit_author_name
_audit_author_address
'Jubaraj Bikash Baruah'
;Indian Institute of Technology Guwahati
India
;
_audit_update_record             
;
2021-02-15 deposited with the CCDC.	2021-04-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C30 H32 N6 O8 Zn'
_chemical_formula_weight         669.98

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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           56
_space_group_name_H-M_alt        'P c c n'
_space_group_name_Hall           '-P 2ab 2ac'

_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+1/2, -y+1/2, z'
'-x, y+1/2, -z+1/2'
'x+1/2, -y, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'x, -y-1/2, z-1/2'
'-x-1/2, y, z-1/2'

_cell_length_a                   11.700(4)
_cell_length_b                   30.466(10)
_cell_length_c                   8.959(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3193.4(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9257
_cell_measurement_theta_min      2.95
_cell_measurement_theta_max      27.01

_exptl_crystal_description       Block
_exptl_crystal_colour            White
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.394
_exptl_crystal_F_000             1392
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.8
_exptl_crystal_size_mid          0.6
_exptl_crystal_size_min          0.4
_exptl_absorpt_coefficient_mu    0.827
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.557
_exptl_absorpt_correction_T_max  0.718
_exptl_absorpt_process_details   multi-scan
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(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            118757
_diffrn_reflns_av_unetI/netI     0.0121
_diffrn_reflns_av_R_equivalents  0.0416
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         1.337
_diffrn_reflns_theta_max         28.343
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             3979
_reflns_number_gt                3324
_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0100P)²+6.9000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3979
_refine_ls_number_parameters     218
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0511
_refine_ls_R_factor_gt           0.0420
_refine_ls_wR_factor_ref         0.0909
_refine_ls_wR_factor_gt          0.0873
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_restrained_S_all      1.083
_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 0.5000 0.5000 0.5000 0.01998(9) Uani 1 2 d S . P . .
O2 O 0.33762(14) 0.52884(6) 0.49908(19) 0.0274(3) Uani 1 1 d . . . . .
H2B H 0.3080 0.5258 0.5814 0.041 Uiso 1 1 calc R U . . .
O3 O 0.48821(14) 0.48615(6) 0.72544(17) 0.0296(4) Uani 1 1 d . . . . .
O4 O 0.30993(14) 0.50575(8) 0.78604(18) 0.0441(5) Uani 1 1 d . . . . .
O1 O 0.5827(2) 0.73692(6) 0.5634(2) 0.0454(5) Uani 1 1 d . . . . .
N3 N 0.56998(18) 0.56475(7) 0.5640(2) 0.0301(4) Uani 1 1 d . . . . .
N2 N 0.6320(2) 0.71553(7) 0.7945(2) 0.0372(5) Uani 1 1 d . . . . .
N1 N 0.5057(2) 0.77226(8) 0.7651(3) 0.0416(6) Uani 1 1 d . . . . .
C14 C 0.41196(19) 0.49624(9) 0.8179(2) 0.0277(5) Uani 1 1 d . . . . .
C15 C 0.44663(19) 0.49891(9) 0.9787(2) 0.0307(5) Uani 1 1 d . . . . .
H15 H 0.3898 0.4990 1.0512 0.037 Uiso 1 1 calc R U . . .
C7 C 0.5729(2) 0.74139(8) 0.7000(3) 0.0338(6) Uani 1 1 d . . . . .
C9 C 0.6624(2) 0.64266(8) 0.6773(3) 0.0312(5) Uani 1 1 d . . . . .
C13 C 0.7233(2) 0.61638(8) 0.5796(3) 0.0373(6) Uani 1 1 d . . . . .
H13 H 0.7968 0.6243 0.5504 0.045 Uiso 1 1 calc R U . . .
C8 C 0.7149(2) 0.68439(8) 0.7387(3) 0.0384(6) Uani 1 1 d . . . . .
H8A H 0.7669 0.6768 0.8189 0.046 Uiso 1 1 calc R U . . .
H8B H 0.7593 0.6983 0.6605 0.046 Uiso 1 1 calc R U . . .
C12 C 0.6740(2) 0.57829(8) 0.5256(3) 0.0349(6) Uani 1 1 d . . . . .
H12 H 0.7158 0.5613 0.4589 0.042 Uiso 1 1 calc R U . . .
C11 C 0.5115(2) 0.59017(9) 0.6589(3) 0.0419(7) Uani 1 1 d . . . . .
H11 H 0.4386 0.5813 0.6874 0.050 Uiso 1 1 calc R U . . .
C10 C 0.5540(3) 0.62893(9) 0.7164(3) 0.0435(7) Uani 1 1 d . . . . .
H10 H 0.5098 0.6457 0.7812 0.052 Uiso 1 1 calc R U . . .
C4 C 0.4445(3) 0.80548(9) 0.6884(3) 0.0417(6) Uani 1 1 d . . . . .
C5 C 0.3768(3) 0.79616(12) 0.5662(4) 0.0581(9) Uani 1 1 d . . . . .
H5 H 0.3718 0.7675 0.5306 0.070 Uiso 1 1 calc R U . . .
C3 C 0.4504(3) 0.84804(11) 0.7409(5) 0.0606(9) Uani 1 1 d . . . . .
H3 H 0.4961 0.8547 0.8228 0.073 Uiso 1 1 calc R U . . .
C2 C 0.3876(4) 0.88101(13) 0.6707(6) 0.0819(14) Uani 1 1 d . . . . .
H2 H 0.3907 0.9096 0.7066 0.098 Uiso 1 1 calc R U . . .
C1 C 0.3216(4) 0.87134(16) 0.5491(6) 0.0902(15) Uani 1 1 d . . . . .
H1 H 0.2801 0.8934 0.5021 0.108 Uiso 1 1 calc R U . . .
C6 C 0.3166(4) 0.82935(16) 0.4967(5) 0.0824(13) Uani 1 1 d . . . . .
H6 H 0.2721 0.8230 0.4134 0.099 Uiso 1 1 calc R U . . .
H1A H 0.516(3) 0.7757(10) 0.852(4) 0.046(9) Uiso 1 1 d . . . . .
H2A H 0.630(3) 0.7200(9) 0.879(3) 0.035(8) Uiso 1 1 d . . . . .
H2C H 0.295(3) 0.5229(11) 0.433(4) 0.054(10) 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
Zn1 O3 2.0679(17) . ?
Zn1 O3 2.0679(17) 5_666 ?
Zn1 O2 2.0933(17) . ?
Zn1 O2 2.0933(17) 5_666 ?
Zn1 N3 2.211(2) 5_666 ?
Zn1 N3 2.211(2) . ?
O2 H2B 0.8200 . ?
O2 H2C 0.80(3) . ?
O3 C14 1.256(3) . ?
O4 C14 1.261(3) . ?
O1 C7 1.236(3) . ?
N3 C12 1.330(3) . ?
N3 C11 1.338(3) . ?
N2 C7 1.347(3) . ?
N2 C8 1.446(4) . ?
N2 H2A 0.77(3) . ?
N1 C7 1.358(4) . ?
N1 C4 1.418(4) . ?
N1 H1A 0.79(3) . ?
C14 C15 1.498(3) . ?
C15 C15 1.308(5) 5_667 ?
C15 H15 0.9300 . ?
C9 C10 1.381(4) . ?
C9 C13 1.384(4) . ?
C9 C8 1.515(3) . ?
C13 C12 1.383(4) . ?
C13 H13 0.9300 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C12 H12 0.9300 . ?
C11 C10 1.381(4) . ?
C11 H11 0.9300 . ?
C10 H10 0.9300 . ?
C4 C5 1.381(4) . ?
C4 C3 1.381(4) . ?
C5 C6 1.381(5) . ?
C5 H5 0.9300 . ?
C3 C2 1.394(6) . ?
C3 H3 0.9300 . ?
C2 C1 1.368(7) . ?
C2 H2 0.9300 . ?
C1 C6 1.364(6) . ?
C1 H1 0.9300 . ?
C6 H6 0.9300 . ?

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
O3 Zn1 O3 180.0 . 5_666 ?
O3 Zn1 O2 91.66(7) . . ?
O3 Zn1 O2 88.34(7) 5_666 . ?
O3 Zn1 O2 88.34(7) . 5_666 ?
O3 Zn1 O2 91.66(7) 5_666 5_666 ?
O2 Zn1 O2 180.0 . 5_666 ?
O3 Zn1 N3 92.66(8) . 5_666 ?
O3 Zn1 N3 87.35(8) 5_666 5_666 ?
O2 Zn1 N3 92.14(8) . 5_666 ?
O2 Zn1 N3 87.85(8) 5_666 5_666 ?
O3 Zn1 N3 87.35(8) . . ?
O3 Zn1 N3 92.65(8) 5_666 . ?
O2 Zn1 N3 87.85(8) . . ?
O2 Zn1 N3 92.15(8) 5_666 . ?
N3 Zn1 N3 180.0 5_666 . ?
Zn1 O2 H2B 109.5 . . ?
Zn1 O2 H2C 119(2) . . ?
H2B O2 H2C 112.1 . . ?
C14 O3 Zn1 129.92(15) . . ?
C12 N3 C11 116.9(2) . . ?
C12 N3 Zn1 123.25(17) . . ?
C11 N3 Zn1 119.44(17) . . ?
C7 N2 C8 120.7(2) . . ?
C7 N2 H2A 120(2) . . ?
C8 N2 H2A 118(2) . . ?
C7 N1 C4 125.4(2) . . ?
C7 N1 H1A 115(2) . . ?
C4 N1 H1A 117(2) . . ?
O3 C14 O4 125.4(2) . . ?
O3 C14 C15 117.1(2) . . ?
O4 C14 C15 117.5(2) . . ?
C15 C15 C14 122.8(3) 5_667 . ?
C15 C15 H15 118.6 5_667 . ?
C14 C15 H15 118.6 . . ?
O1 C7 N2 120.7(3) . . ?
O1 C7 N1 123.7(3) . . ?
N2 C7 N1 115.6(2) . . ?
C10 C9 C13 117.3(2) . . ?
C10 C9 C8 122.3(2) . . ?
C13 C9 C8 120.5(2) . . ?
C12 C13 C9 119.5(2) . . ?
C12 C13 H13 120.3 . . ?
C9 C13 H13 120.3 . . ?
N2 C8 C9 113.9(2) . . ?
N2 C8 H8A 108.8 . . ?
C9 C8 H8A 108.8 . . ?
N2 C8 H8B 108.8 . . ?
C9 C8 H8B 108.8 . . ?
H8A C8 H8B 107.7 . . ?
N3 C12 C13 123.4(2) . . ?
N3 C12 H12 118.3 . . ?
C13 C12 H12 118.3 . . ?
N3 C11 C10 123.2(3) . . ?
N3 C11 H11 118.4 . . ?
C10 C11 H11 118.4 . . ?
C11 C10 C9 119.6(3) . . ?
C11 C10 H10 120.2 . . ?
C9 C10 H10 120.2 . . ?
C5 C4 C3 119.5(3) . . ?
C5 C4 N1 121.8(3) . . ?
C3 C4 N1 118.7(3) . . ?
C6 C5 C4 120.0(4) . . ?
C6 C5 H5 120.0 . . ?
C4 C5 H5 120.0 . . ?
C4 C3 C2 119.8(4) . . ?
C4 C3 H3 120.1 . . ?
C2 C3 H3 120.1 . . ?
C1 C2 C3 120.1(4) . . ?
C1 C2 H2 119.9 . . ?
C3 C2 H2 119.9 . . ?
C6 C1 C2 120.0(4) . . ?
C6 C1 H1 120.0 . . ?
C2 C1 H1 120.0 . . ?
C1 C6 C5 120.7(4) . . ?
C1 C6 H6 119.7 . . ?
C5 C6 H6 119.7 . . ?

_refine_diff_density_max         0.232
_refine_diff_density_min         -0.466
_refine_diff_density_rms         0.055



####################################################################### 
# 
# 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_CP-1
_database_code_depnum_ccdc_archive 'CCDC 2063022'
loop_
_audit_author_name
_audit_author_address
'Jubaraj Bikash Baruah'
;Indian Institute of Technology Guwahati
India
;
_audit_update_record             
;
2021-02-15 deposited with the CCDC.	2021-04-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C30 H34 Co N6 O8'
_chemical_formula_weight         665.56

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      orthorhombic
_space_group_IT_number           56
_space_group_name_H-M_alt        'P c c n'
_space_group_name_Hall           '-P 2ab 2ac'

_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+1/2, -y+1/2, z'
'x+1/2, -y, -z+1/2'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'-x-1/2, y, z-1/2'
'x, -y-1/2, z-1/2'

_cell_length_a                   11.653(7)
_cell_length_b                   30.448(14)
_cell_length_c                   8.960(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3179(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    8471
_cell_measurement_theta_min      2.65
_cell_measurement_theta_max      27.58

_exptl_crystal_description       Needle
_exptl_crystal_colour            Pink
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.391
_exptl_crystal_F_000             1388
_exptl_transmission_factor_min   0.750
_exptl_transmission_factor_max   0.887
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.2
_exptl_absorpt_coefficient_mu    0.598
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   multi-scan
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(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            96690
_diffrn_reflns_av_unetI/netI     0.0257
_diffrn_reflns_av_R_equivalents  0.0617
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         1.871
_diffrn_reflns_theta_max         28.663
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             4003
_reflns_number_gt                3219
_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.1700P)²+0.9900P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4003
_refine_ls_number_parameters     218
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0678
_refine_ls_R_factor_gt           0.0502
_refine_ls_wR_factor_ref         0.2259
_refine_ls_wR_factor_gt          0.2083
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_restrained_S_all      1.022
_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 0.5000 0.0000 0.5000 0.0252(2) Uani 1 2 d S . P . .
O2 O 0.33493(16) 0.02758(7) 0.49564(18) 0.0359(4) Uani 1 1 d D . . . .
H2B H 0.2961 0.0169 0.5628 0.054 Uiso 1 1 calc DR U . . .
O3 O 0.48770(15) -0.01761(8) 0.2779(2) 0.0387(5) Uani 1 1 d . . . . .
O1 O 0.5817(2) 0.23702(7) 0.4255(2) 0.0540(6) Uani 1 1 d . . . . .
O4 O 0.31404(18) 0.00462(9) 0.2088(2) 0.0550(6) Uani 1 1 d . . . . .
N3 N 0.56650(18) 0.06405(7) 0.4275(2) 0.0357(5) Uani 1 1 d . . . . .
N2 N 0.6312(2) 0.21523(7) 0.1948(3) 0.0453(6) Uani 1 1 d . . . . .
N1 N 0.5058(2) 0.27269(10) 0.2243(3) 0.0477(7) Uani 1 1 d D . . . .
C12 C 0.6696(2) 0.07841(10) 0.4693(3) 0.0437(6) Uani 1 1 d . . . . .
H12 H 0.7106 0.0619 0.5385 0.052 Uiso 1 1 calc R U . . .
C9 C 0.6598(2) 0.14204(8) 0.3131(3) 0.0380(6) Uani 1 1 d . . . . .
C14 C 0.4129(2) -0.00925(10) 0.1812(3) 0.0399(6) Uani 1 1 d . . . . .
C7 C 0.5720(2) 0.24141(8) 0.2893(3) 0.0396(6) Uani 1 1 d . . . . .
C8 C 0.7128(3) 0.18375(9) 0.2519(3) 0.0458(6) Uani 1 1 d . . . . .
H8A H 0.7572 0.1976 0.3305 0.055 Uiso 1 1 calc R U . . .
H8B H 0.7655 0.1760 0.1724 0.055 Uiso 1 1 calc R U . . .
C11 C 0.5096(2) 0.08872(10) 0.3276(4) 0.0431(7) Uani 1 1 d . . . . .
H11 H 0.4381 0.0791 0.2952 0.052 Uiso 1 1 calc R U . . .
C13 C 0.7186(3) 0.11648(9) 0.4150(4) 0.0477(7) Uani 1 1 d . . . . .
H13 H 0.7912 0.1249 0.4471 0.057 Uiso 1 1 calc R U . . .
C10 C 0.5517(3) 0.12757(9) 0.2709(3) 0.0472(7) Uani 1 1 d . . . . .
H10 H 0.5079 0.1440 0.2046 0.057 Uiso 1 1 calc R U . . .
C4 C 0.4423(3) 0.30550(10) 0.2988(3) 0.0479(7) Uani 1 1 d . . . . .
C5 C 0.3763(3) 0.29614(13) 0.4226(4) 0.0651(9) Uani 1 1 d . . . . .
H5 H 0.3732 0.2677 0.4605 0.078 Uiso 1 1 calc R U . . .
C15 C 0.4493(3) -0.01449(17) 0.0193(3) 0.0550(8) Uani 1 1 d . . . . .
H15A H 0.4694 -0.0449 0.0009 0.066 Uiso 1 1 calc R U . . .
H15B H 0.3852 -0.0071 -0.0452 0.066 Uiso 1 1 calc R U . . .
C3 C 0.4454(3) 0.34842(12) 0.2447(5) 0.0658(9) Uani 1 1 d . . . . .
H3 H 0.4913 0.3553 0.1630 0.079 Uiso 1 1 calc R U . . .
C1 C 0.3148(5) 0.37100(17) 0.4358(7) 0.0940(15) Uani 1 1 d . . . . .
H1 H 0.2711 0.3927 0.4815 0.113 Uiso 1 1 calc R U . . .
C2 C 0.3804(5) 0.38081(13) 0.3124(7) 0.0849(14) Uani 1 1 d . . . . .
H2 H 0.3809 0.4092 0.2745 0.102 Uiso 1 1 calc R U . . .
C6 C 0.3146(5) 0.32966(19) 0.4897(5) 0.0866(14) Uani 1 1 d . . . . .
H6 H 0.2718 0.3235 0.5747 0.104 Uiso 1 1 calc R U . . .
H1A H 0.516(3) 0.2746(15) 0.131(2) 0.069(13) Uiso 1 1 d D . . . .
H2A H 0.616(4) 0.2192(14) 0.104(5) 0.071(12) Uiso 1 1 d . . . . .
H2C H 0.308(3) 0.0195(11) 0.413(3) 0.046(9) Uiso 1 1 d 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 O3 2.066(2) . ?
Co1 O3 2.066(2) 5_656 ?
Co1 O2 2.099(2) . ?
Co1 O2 2.099(2) 5_656 ?
Co1 N3 2.197(2) . ?
Co1 N3 2.197(2) 5_656 ?
O2 H2B 0.8200 . ?
O2 H2C 0.845(18) . ?
O3 C14 1.255(3) . ?
O1 C7 1.233(3) . ?
O4 C14 1.251(4) . ?
N3 C12 1.332(4) . ?
N3 C11 1.344(4) . ?
N2 C7 1.352(4) . ?
N2 C8 1.444(4) . ?
N2 H2A 0.84(5) . ?
N1 C7 1.357(4) . ?
N1 C4 1.411(4) . ?
N1 H1A 0.843(19) . ?
C12 C13 1.381(4) . ?
C12 H12 0.9300 . ?
C9 C13 1.381(4) . ?
C9 C10 1.387(4) . ?
C9 C8 1.515(4) . ?
C14 C15 1.520(4) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C11 C10 1.378(4) . ?
C11 H11 0.9300 . ?
C13 H13 0.9300 . ?
C10 H10 0.9300 . ?
C4 C5 1.380(5) . ?
C4 C3 1.394(5) . ?
C5 C6 1.386(6) . ?
C5 H5 0.9300 . ?
C15 C15 1.515(8) 5_655 ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C3 C2 1.384(6) . ?
C3 H3 0.9300 . ?
C1 C6 1.348(8) . ?
C1 C2 1.376(8) . ?
C1 H1 0.9300 . ?
C2 H2 0.9300 . ?
C6 H6 0.9300 . ?

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
O3 Co1 O3 180.0 . 5_656 ?
O3 Co1 O2 91.28(7) . . ?
O3 Co1 O2 88.72(7) 5_656 . ?
O3 Co1 O2 88.72(7) . 5_656 ?
O3 Co1 O2 91.28(7) 5_656 5_656 ?
O2 Co1 O2 180.0 . 5_656 ?
O3 Co1 N3 88.29(9) . . ?
O3 Co1 N3 91.71(9) 5_656 . ?
O2 Co1 N3 87.86(8) . . ?
O2 Co1 N3 92.14(8) 5_656 . ?
O3 Co1 N3 91.71(9) . 5_656 ?
O3 Co1 N3 88.29(9) 5_656 5_656 ?
O2 Co1 N3 92.14(8) . 5_656 ?
O2 Co1 N3 87.86(8) 5_656 5_656 ?
N3 Co1 N3 180.0 . 5_656 ?
Co1 O2 H2B 109.5 . . ?
Co1 O2 H2C 104(2) . . ?
H2B O2 H2C 108.9 . . ?
C14 O3 Co1 131.33(18) . . ?
C12 N3 C11 116.7(2) . . ?
C12 N3 Co1 121.77(17) . . ?
C11 N3 Co1 121.26(18) . . ?
C7 N2 C8 120.4(2) . . ?
C7 N2 H2A 114(3) . . ?
C8 N2 H2A 125(3) . . ?
C7 N1 C4 126.3(3) . . ?
C7 N1 H1A 113(3) . . ?
C4 N1 H1A 120(3) . . ?
N3 C12 C13 123.3(3) . . ?
N3 C12 H12 118.3 . . ?
C13 C12 H12 118.3 . . ?
C13 C9 C10 116.8(2) . . ?
C13 C9 C8 120.6(2) . . ?
C10 C9 C8 122.5(3) . . ?
O4 C14 O3 124.8(2) . . ?
O4 C14 C15 118.7(3) . . ?
O3 C14 C15 116.3(3) . . ?
O1 C7 N2 120.6(3) . . ?
O1 C7 N1 123.6(3) . . ?
N2 C7 N1 115.8(2) . . ?
N2 C8 C9 114.6(3) . . ?
N2 C8 H8A 108.6 . . ?
C9 C8 H8A 108.6 . . ?
N2 C8 H8B 108.6 . . ?
C9 C8 H8B 108.6 . . ?
H8A C8 H8B 107.6 . . ?
N3 C11 C10 123.3(3) . . ?
N3 C11 H11 118.3 . . ?
C10 C11 H11 118.3 . . ?
C12 C13 C9 120.0(3) . . ?
C12 C13 H13 120.0 . . ?
C9 C13 H13 120.0 . . ?
C11 C10 C9 119.7(3) . . ?
C11 C10 H10 120.1 . . ?
C9 C10 H10 120.1 . . ?
C5 C4 C3 119.2(3) . . ?
C5 C4 N1 121.8(3) . . ?
C3 C4 N1 119.1(3) . . ?
C4 C5 C6 119.1(4) . . ?
C4 C5 H5 120.5 . . ?
C6 C5 H5 120.5 . . ?
C15 C15 C14 112.0(3) 5_655 . ?
C15 C15 H15A 109.2 5_655 . ?
C14 C15 H15A 109.2 . . ?
C15 C15 H15B 109.2 5_655 . ?
C14 C15 H15B 109.2 . . ?
H15A C15 H15B 107.9 . . ?
C2 C3 C4 120.1(4) . . ?
C2 C3 H3 120.0 . . ?
C4 C3 H3 120.0 . . ?
C6 C1 C2 119.4(4) . . ?
C6 C1 H1 120.3 . . ?
C2 C1 H1 120.3 . . ?
C1 C2 C3 120.1(4) . . ?
C1 C2 H2 120.0 . . ?
C3 C2 H2 120.0 . . ?
C1 C6 C5 122.1(5) . . ?
C1 C6 H6 119.0 . . ?
C5 C6 H6 119.0 . . ?

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
C11 N3 C12 C13 -0.2(5) . . . . ?
Co1 N3 C12 C13 173.8(2) . . . . ?
Co1 O3 C14 O4 -16.3(5) . . . . ?
Co1 O3 C14 C15 160.5(3) . . . . ?
C8 N2 C7 O1 -4.3(4) . . . . ?
C8 N2 C7 N1 173.9(2) . . . . ?
C4 N1 C7 O1 2.5(5) . . . . ?
C4 N1 C7 N2 -175.7(3) . . . . ?
C7 N2 C8 C9 78.9(3) . . . . ?
C13 C9 C8 N2 -157.5(3) . . . . ?
C10 C9 C8 N2 22.6(4) . . . . ?
C12 N3 C11 C10 -1.3(5) . . . . ?
Co1 N3 C11 C10 -175.2(3) . . . . ?
N3 C12 C13 C9 0.6(5) . . . . ?
C10 C9 C13 C12 0.3(4) . . . . ?
C8 C9 C13 C12 -179.6(3) . . . . ?
N3 C11 C10 C9 2.2(5) . . . . ?
C13 C9 C10 C11 -1.7(4) . . . . ?
C8 C9 C10 C11 178.3(3) . . . . ?
C7 N1 C4 C5 -45.0(5) . . . . ?
C7 N1 C4 C3 135.8(3) . . . . ?
C3 C4 C5 C6 0.1(6) . . . . ?
N1 C4 C5 C6 -179.1(4) . . . . ?
O4 C14 C15 C15 118.4(5) . . . 5_655 ?
O3 C14 C15 C15 -58.6(6) . . . 5_655 ?
C5 C4 C3 C2 -1.8(6) . . . . ?
N1 C4 C3 C2 177.5(3) . . . . ?
C6 C1 C2 C3 0.0(8) . . . . ?
C4 C3 C2 C1 1.8(7) . . . . ?
C2 C1 C6 C5 -1.7(9) . . . . ?
C4 C5 C6 C1 1.6(8) . . . . ?

_refine_diff_density_max         0.540
_refine_diff_density_min         -1.385
_refine_diff_density_rms         0.079


