# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2020

####################################################################### 
# 
# 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_Co-phen-Bz
_database_code_depnum_ccdc_archive 'CCDC 1938160'
loop_
_audit_author_name
_audit_author_address
'Dr Manjit K. Bhattacharyya'
;Cotton University
India
;
_audit_update_record             
;
2019-07-03 deposited with the CCDC.	2020-02-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C19 H19 Co N2 O5, C7 H5 O2'
_chemical_formula_sum            'C26 H24 Co N2 O7'
_chemical_formula_weight         535.40

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           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

_cell_length_a                   13.6288(5)
_cell_length_b                   14.6252(6)
_cell_length_c                   13.1217(5)
_cell_angle_alpha                90
_cell_angle_beta                 111.204(2)
_cell_angle_gamma                90
_cell_volume                     2438.40(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    5394
_cell_measurement_theta_min      2.17
_cell_measurement_theta_max      23.60

_exptl_crystal_description       Block
_exptl_crystal_colour            Red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.458
_exptl_crystal_F_000             1108
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.08
_exptl_absorpt_coefficient_mu    0.753
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_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            26285
_diffrn_reflns_av_unetI/netI     0.0597
_diffrn_reflns_av_R_equivalents  0.0723
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.123
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_full        24.998
_diffrn_measured_fraction_theta_max 0.877
_diffrn_measured_fraction_theta_full 0.877
_diffrn_reflns_Laue_measured_fraction_max 0.877
_diffrn_reflns_Laue_measured_fraction_full 0.877
_diffrn_reflns_point_group_measured_fraction_max 0.877
_diffrn_reflns_point_group_measured_fraction_full 0.877
_reflns_number_total             3767
_reflns_number_gt                2600
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.0612P)²] 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         3767
_refine_ls_number_parameters     340
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0700
_refine_ls_R_factor_gt           0.0435
_refine_ls_wR_factor_ref         0.1089
_refine_ls_wR_factor_gt          0.0978
_refine_ls_goodness_of_fit_ref   0.940
_refine_ls_restrained_S_all      0.940
_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 0.10016(4) 0.49044(2) 0.35667(4) 0.03920(16) Uani 1 1 d . . . . .
O2 O -0.0455(2) 0.48013(16) 0.3696(2) 0.0569(7) Uani 1 1 d . . . . .
H2OB H -0.057862 0.426393 0.378138 0.085 Uiso 1 1 calc R U . . .
O1 O 0.0840(2) 0.34871(14) 0.3067(2) 0.0457(6) Uani 1 1 d . . . . .
H1OB H 0.119907 0.316733 0.357963 0.069 Uiso 1 1 calc R U . . .
O3 O 0.1128(3) 0.62788(16) 0.4122(2) 0.0588(8) Uani 1 1 d . . . . .
H3OB H 0.104280 0.662596 0.360602 0.088 Uiso 1 1 calc R U . . .
O4 O 0.1765(2) 0.45576(14) 0.51708(19) 0.0549(6) Uani 1 1 d . . . . .
O5 O 0.2211(2) 0.30972(14) 0.5152(2) 0.0601(7) Uani 1 1 d . . . . .
C1 C 0.2187(3) 0.38186(19) 0.5628(3) 0.0413(8) Uani 1 1 d . . . . .
C2 C 0.2692(3) 0.38650(19) 0.6851(3) 0.0428(8) Uani 1 1 d . . . . .
C7 C 0.3083(3) 0.4688(2) 0.7367(3) 0.0505(9) Uani 1 1 d . . . . .
H7 H 0.302330 0.521261 0.694847 0.061 Uiso 1 1 calc R U . . .
C3 C 0.2775(3) 0.3088(2) 0.7494(3) 0.0526(9) Uani 1 1 d . . . . .
H3A H 0.252382 0.252879 0.716593 0.063 Uiso 1 1 calc R U . . .
C6 C 0.3559(4) 0.4740(3) 0.8489(3) 0.0634(11) Uani 1 1 d . . . . .
H6 H 0.383028 0.529313 0.882223 0.076 Uiso 1 1 calc R U . . .
C4 C 0.3234(3) 0.3153(3) 0.8626(3) 0.0667(11) Uani 1 1 d . . . . .
H4 H 0.327195 0.263796 0.905460 0.080 Uiso 1 1 calc R U . . .
C5 C 0.3630(3) 0.3967(3) 0.9112(3) 0.0685(11) Uani 1 1 d . . . . .
H5 H 0.394976 0.399908 0.986897 0.082 Uiso 1 1 calc R U . . .
N2 N 0.0389(2) 0.54845(16) 0.1970(2) 0.0424(7) Uani 1 1 d . . . . .
N1 N 0.2364(2) 0.49323(15) 0.3118(2) 0.0444(8) Uani 1 1 d . . . . .
C19 C 0.2169(3) 0.52998(19) 0.2107(3) 0.0445(9) Uani 1 1 d . . . . .
C21 C 0.0881(4) 0.6027(2) 0.0483(3) 0.0530(10) Uani 1 1 d . . . . .
C20 C 0.1128(3) 0.56061(19) 0.1512(3) 0.0438(9) Uani 1 1 d . . . . .
C26 C -0.0565(3) 0.5797(2) 0.1451(3) 0.0527(9) Uani 1 1 d . . . . .
H26 H -0.106636 0.572057 0.177159 0.063 Uiso 1 1 calc R U . . .
C23 C 0.2680(5) 0.5820(3) 0.0603(4) 0.0716(14) Uani 1 1 d . . . . .
H23 H 0.319181 0.588535 0.029350 0.086 Uiso 1 1 calc R U . . .
C18 C 0.2962(3) 0.5399(2) 0.1663(3) 0.0596(11) Uani 1 1 d . . . . .
C15 C 0.3328(3) 0.4665(2) 0.3692(4) 0.0590(10) Uani 1 1 d . . . . .
H15 H 0.346381 0.442330 0.438526 0.071 Uiso 1 1 calc R U . . .
C22 C 0.1713(4) 0.6116(2) 0.0056(4) 0.0700(13) Uani 1 1 d . . . . .
H22 H 0.156695 0.639036 -0.062233 0.084 Uiso 1 1 calc R U . . .
C24 C -0.0133(4) 0.6346(2) -0.0043(3) 0.0689(13) Uani 1 1 d . . . . .
H24 H -0.031809 0.663172 -0.072001 0.083 Uiso 1 1 calc R U . . .
C17 C 0.3979(4) 0.5107(2) 0.2314(4) 0.0703(14) Uani 1 1 d . . . . .
H17 H 0.453044 0.517366 0.206161 0.084 Uiso 1 1 calc R U . . .
C16 C 0.4158(4) 0.4727(3) 0.3308(4) 0.0776(14) Uani 1 1 d . . . . .
H16 H 0.482411 0.451185 0.372856 0.093 Uiso 1 1 calc R U . . .
C25 C -0.0862(4) 0.6239(2) 0.0443(3) 0.0619(10) Uani 1 1 d . . . . .
H25 H -0.154496 0.645650 0.010513 0.074 Uiso 1 1 calc R U . . .
H1OA H 0.021(3) 0.326(2) 0.286(3) 0.068(12) Uiso 1 1 d . . . . .
H3OA H 0.106(4) 0.646(3) 0.454(4) 0.087(18) Uiso 1 1 d . . . . .
H2OA H -0.060(4) 0.514(3) 0.408(4) 0.108(19) Uiso 1 1 d . . . . .
O7 O 0.11499(18) 0.73108(13) 0.77151(18) 0.0474(6) Uani 1 1 d . . . . .
O6 O 0.1384(2) 0.67634(15) 0.62395(19) 0.0549(7) Uani 1 1 d . . . . .
C9 C 0.2878(3) 0.73446(18) 0.7658(3) 0.0410(8) Uani 1 1 d . . . . .
C8 C 0.1729(3) 0.71313(17) 0.7167(3) 0.0426(8) Uani 1 1 d . . . . .
C14 C 0.3521(3) 0.7208(2) 0.7053(3) 0.0560(10) Uani 1 1 d . . . . .
H14 H 0.323200 0.700185 0.633506 0.067 Uiso 1 1 calc R U . . .
C10 C 0.3336(3) 0.7649(2) 0.8730(3) 0.0523(9) Uani 1 1 d . . . . .
H10 H 0.291859 0.774728 0.914422 0.063 Uiso 1 1 calc R U . . .
C13 C 0.4592(3) 0.7380(3) 0.7520(4) 0.0651(11) Uani 1 1 d . . . . .
H13 H 0.501503 0.729836 0.710723 0.078 Uiso 1 1 calc R U . . .
C12 C 0.5033(3) 0.7667(3) 0.8576(4) 0.0694(12) Uani 1 1 d . . . . .
H12 H 0.575489 0.776818 0.888499 0.083 Uiso 1 1 calc R U . . .
C11 C 0.4411(3) 0.7808(3) 0.9187(4) 0.0664(11) Uani 1 1 d . . . . .
H11 H 0.471067 0.801030 0.990580 0.080 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
Co1 O4 2.046(2) . ?
Co1 O2 2.058(2) . ?
Co1 O3 2.124(2) . ?
Co1 N2 2.131(3) . ?
Co1 N1 2.142(2) . ?
Co1 O1 2.161(2) . ?
O2 H2OB 0.8200 . ?
O2 H2OA 0.77(5) . ?
O1 H1OB 0.8200 . ?
O1 H1OA 0.86(4) . ?
O3 H3OB 0.8200 . ?
O3 H3OA 0.65(4) . ?
O4 C1 1.269(4) . ?
O5 C1 1.232(3) . ?
C1 C2 1.503(5) . ?
C2 C7 1.389(4) . ?
C2 C3 1.395(4) . ?
C7 C6 1.379(5) . ?
C7 H7 0.9300 . ?
C3 C4 1.391(5) . ?
C3 H3A 0.9300 . ?
C6 C5 1.379(5) . ?
C6 H6 0.9300 . ?
C4 C5 1.366(6) . ?
C4 H4 0.9300 . ?
C5 H5 0.9300 . ?
N2 C26 1.312(5) . ?
N2 C20 1.359(3) . ?
N1 C15 1.316(5) . ?
N1 C19 1.365(4) . ?
C19 C18 1.408(4) . ?
C19 C20 1.422(5) . ?
C21 C24 1.384(6) . ?
C21 C20 1.409(5) . ?
C21 C22 1.441(5) . ?
C26 C25 1.395(5) . ?
C26 H26 0.9300 . ?
C23 C22 1.326(7) . ?
C23 C18 1.440(6) . ?
C23 H23 0.9300 . ?
C18 C17 1.406(6) . ?
C15 C16 1.398(5) . ?
C15 H15 0.9300 . ?
C22 H22 0.9300 . ?
C24 C25 1.370(5) . ?
C24 H24 0.9300 . ?
C17 C16 1.356(7) . ?
C17 H17 0.9300 . ?
C16 H16 0.9300 . ?
C25 H25 0.9300 . ?
O7 C8 1.273(3) . ?
O6 C8 1.256(4) . ?
C9 C10 1.390(5) . ?
C9 C14 1.394(4) . ?
C9 C8 1.494(5) . ?
C14 C13 1.387(6) . ?
C14 H14 0.9300 . ?
C10 C11 1.387(6) . ?
C10 H10 0.9300 . ?
C13 C12 1.362(6) . ?
C13 H13 0.9300 . ?
C12 C11 1.377(5) . ?
C12 H12 0.9300 . ?
C11 H11 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
O4 Co1 O2 92.50(11) . . ?
O4 Co1 O3 86.20(9) . . ?
O2 Co1 O3 90.13(11) . . ?
O4 Co1 N2 169.37(10) . . ?
O2 Co1 N2 93.62(11) . . ?
O3 Co1 N2 85.10(9) . . ?
O4 Co1 N1 96.83(11) . . ?
O2 Co1 N1 169.12(12) . . ?
O3 Co1 N1 96.04(10) . . ?
N2 Co1 N1 78.04(11) . . ?
O4 Co1 O1 91.86(9) . . ?
O2 Co1 O1 87.65(9) . . ?
O3 Co1 O1 176.98(8) . . ?
N2 Co1 O1 97.07(9) . . ?
N1 Co1 O1 86.48(9) . . ?
Co1 O2 H2OB 109.5 . . ?
Co1 O2 H2OA 119(4) . . ?
H2OB O2 H2OA 113.9 . . ?
Co1 O1 H1OB 109.5 . . ?
Co1 O1 H1OA 116(2) . . ?
H1OB O1 H1OA 105.8 . . ?
Co1 O3 H3OB 109.5 . . ?
Co1 O3 H3OA 132(4) . . ?
H3OB O3 H3OA 115.0 . . ?
C1 O4 Co1 132.2(2) . . ?
O5 C1 O4 125.5(3) . . ?
O5 C1 C2 119.6(3) . . ?
O4 C1 C2 114.9(3) . . ?
C7 C2 C3 118.6(3) . . ?
C7 C2 C1 120.4(3) . . ?
C3 C2 C1 121.0(3) . . ?
C6 C7 C2 121.2(3) . . ?
C6 C7 H7 119.4 . . ?
C2 C7 H7 119.4 . . ?
C4 C3 C2 119.8(3) . . ?
C4 C3 H3A 120.1 . . ?
C2 C3 H3A 120.1 . . ?
C5 C6 C7 119.5(4) . . ?
C5 C6 H6 120.2 . . ?
C7 C6 H6 120.2 . . ?
C5 C4 C3 120.5(3) . . ?
C5 C4 H4 119.8 . . ?
C3 C4 H4 119.8 . . ?
C4 C5 C6 120.4(4) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 H5 119.8 . . ?
C26 N2 C20 118.6(3) . . ?
C26 N2 Co1 127.7(2) . . ?
C20 N2 Co1 113.4(2) . . ?
C15 N1 C19 118.5(3) . . ?
C15 N1 Co1 128.5(2) . . ?
C19 N1 Co1 113.0(2) . . ?
N1 C19 C18 122.2(4) . . ?
N1 C19 C20 117.6(3) . . ?
C18 C19 C20 120.2(3) . . ?
C24 C21 C20 118.3(3) . . ?
C24 C21 C22 124.1(3) . . ?
C20 C21 C22 117.6(4) . . ?
N2 C20 C21 121.5(3) . . ?
N2 C20 C19 117.9(3) . . ?
C21 C20 C19 120.6(3) . . ?
N2 C26 C25 123.2(3) . . ?
N2 C26 H26 118.4 . . ?
C25 C26 H26 118.4 . . ?
C22 C23 C18 121.8(3) . . ?
C22 C23 H23 119.1 . . ?
C18 C23 H23 119.1 . . ?
C17 C18 C19 116.9(4) . . ?
C17 C18 C23 125.2(4) . . ?
C19 C18 C23 117.9(4) . . ?
N1 C15 C16 123.0(4) . . ?
N1 C15 H15 118.5 . . ?
C16 C15 H15 118.5 . . ?
C23 C22 C21 121.9(4) . . ?
C23 C22 H22 119.0 . . ?
C21 C22 H22 119.0 . . ?
C25 C24 C21 119.4(3) . . ?
C25 C24 H24 120.3 . . ?
C21 C24 H24 120.3 . . ?
C16 C17 C18 120.3(3) . . ?
C16 C17 H17 119.9 . . ?
C18 C17 H17 119.9 . . ?
C17 C16 C15 119.0(5) . . ?
C17 C16 H16 120.5 . . ?
C15 C16 H16 120.5 . . ?
C24 C25 C26 118.9(4) . . ?
C24 C25 H25 120.5 . . ?
C26 C25 H25 120.5 . . ?
C10 C9 C14 118.5(3) . . ?
C10 C9 C8 121.4(3) . . ?
C14 C9 C8 120.1(3) . . ?
O6 C8 O7 123.0(3) . . ?
O6 C8 C9 118.3(3) . . ?
O7 C8 C9 118.7(3) . . ?
C13 C14 C9 120.1(4) . . ?
C13 C14 H14 120.0 . . ?
C9 C14 H14 120.0 . . ?
C11 C10 C9 120.7(3) . . ?
C11 C10 H10 119.7 . . ?
C9 C10 H10 119.7 . . ?
C12 C13 C14 120.8(3) . . ?
C12 C13 H13 119.6 . . ?
C14 C13 H13 119.6 . . ?
C13 C12 C11 120.0(4) . . ?
C13 C12 H12 120.0 . . ?
C11 C12 H12 120.0 . . ?
C12 C11 C10 120.0(4) . . ?
C12 C11 H11 120.0 . . ?
C10 C11 H11 120.0 . . ?

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
Co1 O4 C1 O5 -1.1(5) . . . . ?
Co1 O4 C1 C2 178.8(2) . . . . ?
O5 C1 C2 C7 152.1(3) . . . . ?
O4 C1 C2 C7 -27.7(4) . . . . ?
O5 C1 C2 C3 -28.2(4) . . . . ?
O4 C1 C2 C3 152.0(3) . . . . ?
C3 C2 C7 C6 1.0(5) . . . . ?
C1 C2 C7 C6 -179.3(3) . . . . ?
C7 C2 C3 C4 0.5(5) . . . . ?
C1 C2 C3 C4 -179.2(3) . . . . ?
C2 C7 C6 C5 -1.3(5) . . . . ?
C2 C3 C4 C5 -1.7(5) . . . . ?
C3 C4 C5 C6 1.4(6) . . . . ?
C7 C6 C5 C4 0.1(6) . . . . ?
C15 N1 C19 C18 0.1(4) . . . . ?
Co1 N1 C19 C18 178.7(2) . . . . ?
C15 N1 C19 C20 -178.4(3) . . . . ?
Co1 N1 C19 C20 0.2(3) . . . . ?
C26 N2 C20 C21 -2.3(4) . . . . ?
Co1 N2 C20 C21 -176.5(2) . . . . ?
C26 N2 C20 C19 177.3(3) . . . . ?
Co1 N2 C20 C19 3.1(3) . . . . ?
C24 C21 C20 N2 2.2(5) . . . . ?
C22 C21 C20 N2 -179.3(3) . . . . ?
C24 C21 C20 C19 -177.4(3) . . . . ?
C22 C21 C20 C19 1.1(4) . . . . ?
N1 C19 C20 N2 -2.2(4) . . . . ?
C18 C19 C20 N2 179.2(3) . . . . ?
N1 C19 C20 C21 177.4(3) . . . . ?
C18 C19 C20 C21 -1.2(4) . . . . ?
C20 N2 C26 C25 0.9(5) . . . . ?
Co1 N2 C26 C25 174.1(2) . . . . ?
N1 C19 C18 C17 -0.4(5) . . . . ?
C20 C19 C18 C17 178.0(3) . . . . ?
N1 C19 C18 C23 -178.2(3) . . . . ?
C20 C19 C18 C23 0.3(5) . . . . ?
C22 C23 C18 C17 -176.9(4) . . . . ?
C22 C23 C18 C19 0.7(6) . . . . ?
C19 N1 C15 C16 -1.0(5) . . . . ?
Co1 N1 C15 C16 -179.4(3) . . . . ?
C18 C23 C22 C21 -0.7(6) . . . . ?
C24 C21 C22 C23 178.3(4) . . . . ?
C20 C21 C22 C23 -0.2(5) . . . . ?
C20 C21 C24 C25 -0.5(5) . . . . ?
C22 C21 C24 C25 -179.0(3) . . . . ?
C19 C18 C17 C16 1.6(5) . . . . ?
C23 C18 C17 C16 179.2(4) . . . . ?
C18 C17 C16 C15 -2.5(6) . . . . ?
N1 C15 C16 C17 2.2(6) . . . . ?
C21 C24 C25 C26 -0.8(5) . . . . ?
N2 C26 C25 C24 0.7(5) . . . . ?
C10 C9 C8 O6 -172.2(3) . . . . ?
C14 C9 C8 O6 5.4(4) . . . . ?
C10 C9 C8 O7 6.3(4) . . . . ?
C14 C9 C8 O7 -176.1(2) . . . . ?
C10 C9 C14 C13 -0.3(5) . . . . ?
C8 C9 C14 C13 -178.0(3) . . . . ?
C14 C9 C10 C11 -0.4(5) . . . . ?
C8 C9 C10 C11 177.3(3) . . . . ?
C9 C14 C13 C12 1.2(5) . . . . ?
C14 C13 C12 C11 -1.3(6) . . . . ?
C13 C12 C11 C10 0.6(6) . . . . ?
C9 C10 C11 C12 0.2(5) . . . . ?

_refine_diff_density_max         0.353
_refine_diff_density_min         -0.409
_refine_diff_density_rms         0.052

####################################################################### 
# 
# 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_Zn-phen-BzH
_database_code_depnum_ccdc_archive 'CCDC 1938161'
loop_
_audit_author_name
_audit_author_address
'Dr Manjit K. Bhattacharyya'
;Cotton University
India
;
_audit_update_record             
;
2019-07-03 deposited with the CCDC.	2020-02-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 H18 Cl N4 O Zn, C7 H6 O2, O, O H2, Cl'
_chemical_formula_sum            'C31 H26 Cl2 N4 O5 Zn'
_chemical_formula_weight         670.83

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'
Cl Cl 0.1484 0.1585 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'

_cell_length_a                   10.7414(9)
_cell_length_b                   12.6975(12)
_cell_length_c                   13.4453(9)
_cell_angle_alpha                115.264(7)
_cell_angle_beta                 92.237(6)
_cell_angle_gamma                111.454(8)
_cell_volume                     1501.4(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    6821
_cell_measurement_theta_min      2.383
_cell_measurement_theta_max      28.747

_exptl_crystal_description       Block
_exptl_crystal_colour            White
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.484
_exptl_crystal_F_000             688
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_exptl_absorpt_coefficient_mu    1.043
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_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            11951
_diffrn_reflns_av_unetI/netI     0.0692
_diffrn_reflns_av_R_equivalents  0.0337
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.383
_diffrn_reflns_theta_max         28.747
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.876
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.876
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.876
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             6821
_reflns_number_gt                4979
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_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+0.2652P] 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         6821
_refine_ls_number_parameters     392
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0746
_refine_ls_R_factor_gt           0.0487
_refine_ls_wR_factor_ref         0.1083
_refine_ls_wR_factor_gt          0.0907
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_restrained_S_all      1.057
_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
Zn1 Zn 0.65214(3) 0.52360(4) 0.19360(2) 0.03061(11) Uani 1 1 d . . . . .
Cl1 Cl 0.47199(8) 0.58863(9) 0.19296(6) 0.0444(2) Uani 1 1 d . . . . .
Cl2 Cl 0.25337(9) -0.02869(9) -0.02988(7) 0.0530(2) Uani 1 1 d . . . . .
O1 O 0.5600(2) 0.3710(2) 0.02453(15) 0.0456(6) Uani 1 1 d . . . . .
H1B H 0.556525 0.402178 -0.020352 0.080 Uiso 1 1 d R U . . .
N1 N 0.7499(2) 0.6510(3) 0.37798(18) 0.0340(6) Uani 1 1 d . . . . .
N4 N 0.8323(2) 0.4751(2) 0.17281(17) 0.0290(5) Uani 1 1 d . . . . .
N2 N 0.5710(2) 0.3997(3) 0.26744(18) 0.0329(6) Uani 1 1 d . . . . .
O4 O 0.5494(3) 0.1301(3) -0.0517(2) 0.0566(6) Uani 1 1 d G . . . .
H4B H 0.601367 0.101104 -0.033674 0.080 Uiso 1 1 d G U . . .
H4A H 0.466455 0.085122 -0.055203 0.080 Uiso 1 1 d G U . . .
N3 N 0.7943(2) 0.6689(3) 0.15984(18) 0.0316(6) Uani 1 1 d . . . . .
O3 O 0.9646(3) 0.4077(3) 0.57250(18) 0.0606(7) Uani 1 1 d . . . . .
O2 O 0.8827(3) 0.3576(3) 0.39629(18) 0.0644(8) Uani 1 1 d . . . . .
C17 C 0.9209(3) 0.6690(3) 0.1557(2) 0.0288(6) Uani 1 1 d . . . . .
C24 C 0.9389(3) 0.5637(3) 0.1595(2) 0.0286(6) Uani 1 1 d . . . . .
C5 C 0.7170(3) 0.5874(3) 0.4388(2) 0.0312(7) Uani 1 1 d . . . . .
C12 C 0.6219(3) 0.4540(3) 0.3808(2) 0.0319(7) Uani 1 1 d . . . . .
C16 C 1.0296(3) 0.7643(3) 0.1463(2) 0.0372(7) Uani 1 1 d . . . . .
C20 C 1.0665(3) 0.5570(3) 0.1503(2) 0.0350(7) Uani 1 1 d . . . . .
C4 C 0.7703(3) 0.6467(4) 0.5569(2) 0.0417(8) Uani 1 1 d . . . . .
C23 C 0.8478(3) 0.3774(3) 0.1731(2) 0.0362(7) Uani 1 1 d . . . . .
H23 H 0.774378 0.315552 0.180318 0.043 Uiso 1 1 calc R U . . .
C21 C 1.0782(3) 0.4507(4) 0.1523(2) 0.0448(9) Uani 1 1 d . . . . .
H21 H 1.159916 0.441439 0.146106 0.054 Uiso 1 1 calc R U . . .
C8 C 0.5839(3) 0.3841(4) 0.4408(3) 0.0404(8) Uani 1 1 d . . . . .
C26 C 0.7958(3) 0.1987(4) 0.4548(3) 0.0458(9) Uani 1 1 d . . . . .
C13 C 0.7769(3) 0.7649(3) 0.1555(2) 0.0416(8) Uani 1 1 d . . . . .
H13 H 0.690677 0.765501 0.157262 0.050 Uiso 1 1 calc R U . . .
C22 C 0.9699(3) 0.3624(3) 0.1632(2) 0.0454(8) Uani 1 1 d . . . . .
H22 H 0.976849 0.291863 0.163988 0.054 Uiso 1 1 calc R U . . .
C7 C 0.6405(4) 0.4496(4) 0.5615(3) 0.0519(10) Uani 1 1 d . . . . .
H7 H 0.614856 0.404654 0.602266 0.062 Uiso 1 1 calc R U . . .
C11 C 0.4804(3) 0.2779(3) 0.2141(3) 0.0430(8) Uani 1 1 d . . . . .
H11 H 0.442799 0.241316 0.137363 0.052 Uiso 1 1 calc R U . . .
C1 C 0.8354(3) 0.7738(3) 0.4319(3) 0.0485(9) Uani 1 1 d . . . . .
H1 H 0.858502 0.817655 0.390050 0.058 Uiso 1 1 calc R U . . .
C19 C 1.1748(3) 0.6549(4) 0.1403(3) 0.0476(9) Uani 1 1 d . . . . .
H19 H 1.258760 0.650078 0.134444 0.057 Uiso 1 1 calc R U . . .
C25 C 0.8850(3) 0.3282(4) 0.4730(3) 0.0456(9) Uani 1 1 d . . . . .
C14 C 0.8798(4) 0.8646(4) 0.1484(3) 0.0493(9) Uani 1 1 d . . . . .
H14 H 0.863041 0.930920 0.147238 0.059 Uiso 1 1 calc R U . . .
C9 C 0.4905(4) 0.2552(4) 0.3804(3) 0.0512(9) Uani 1 1 d . . . . .
H9 H 0.463710 0.205865 0.417253 0.061 Uiso 1 1 calc R U . . .
C3 C 0.8610(4) 0.7779(4) 0.6096(3) 0.0542(10) Uani 1 1 d . . . . .
H3 H 0.899272 0.821371 0.686861 0.065 Uiso 1 1 calc R U . . .
C15 C 1.0059(3) 0.8639(4) 0.1431(3) 0.0483(9) Uani 1 1 d . . . . .
H15 H 1.075859 0.929492 0.137386 0.058 Uiso 1 1 calc R U . . .
C6 C 0.7286(4) 0.5732(4) 0.6151(3) 0.0508(10) Uani 1 1 d . . . . .
H6 H 0.763902 0.612631 0.692633 0.061 Uiso 1 1 calc R U . . .
C10 C 0.4384(4) 0.2016(4) 0.2671(3) 0.0536(9) Uani 1 1 d . . . . .
H10 H 0.376033 0.115775 0.226042 0.064 Uiso 1 1 calc R U . . .
C18 C 1.1583(3) 0.7548(4) 0.1392(3) 0.0490(9) Uani 1 1 d . . . . .
H18 H 1.231372 0.818320 0.133689 0.059 Uiso 1 1 calc R U . . .
C31 C 0.7144(4) 0.1041(4) 0.3478(3) 0.0569(10) Uani 1 1 d . . . . .
H31 H 0.716691 0.122996 0.288045 0.068 Uiso 1 1 calc R U . . .
C2 C 0.8932(4) 0.8417(4) 0.5473(3) 0.0574(10) Uani 1 1 d . . . . .
H2 H 0.952532 0.928578 0.581539 0.069 Uiso 1 1 calc R U . . .
C30 C 0.6301(5) -0.0180(4) 0.3297(3) 0.0722(13) Uani 1 1 d . . . . .
H30 H 0.575255 -0.080517 0.258083 0.087 Uiso 1 1 calc R U . . .
C27 C 0.7897(4) 0.1673(4) 0.5415(3) 0.0640(11) Uani 1 1 d . . . . .
H27 H 0.842730 0.229449 0.613805 0.077 Uiso 1 1 calc R U . . .
C29 C 0.6272(5) -0.0470(5) 0.4171(4) 0.0793(13) Uani 1 1 d . . . . .
H29 H 0.571567 -0.129254 0.404983 0.095 Uiso 1 1 calc R U . . .
C28 C 0.7073(5) 0.0469(5) 0.5230(4) 0.0814(14) Uani 1 1 d . . . . .
H28 H 0.705159 0.027770 0.582550 0.098 Uiso 1 1 calc R U . . .
O5 O 0.9034(3) 0.8593(3) 0.8836(2) 0.0866(10) Uani 1 1 d . . . . .
H3A H 1.013069 0.483488 0.576571 0.080 Uiso 1 1 d . U . . .
H1A H 0.551210 0.290483 -0.007116 0.080 Uiso 1 1 d . 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 O1 2.136(2) . ?
Zn1 N2 2.149(2) . ?
Zn1 N3 2.156(2) . ?
Zn1 N4 2.230(2) . ?
Zn1 N1 2.235(2) . ?
Zn1 Cl1 2.3664(8) . ?
N1 C1 1.318(4) . ?
N1 C5 1.350(4) . ?
N4 C23 1.313(4) . ?
N4 C24 1.361(4) . ?
N2 C11 1.323(4) . ?
N2 C12 1.364(3) . ?
N3 C13 1.324(4) . ?
N3 C17 1.362(3) . ?
O3 C25 1.291(4) . ?
O2 C25 1.240(4) . ?
C17 C16 1.398(4) . ?
C17 C24 1.440(4) . ?
C24 C20 1.411(4) . ?
C5 C4 1.418(4) . ?
C5 C12 1.438(4) . ?
C12 C8 1.405(4) . ?
C16 C15 1.395(4) . ?
C16 C18 1.435(4) . ?
C20 C21 1.411(4) . ?
C20 C19 1.419(5) . ?
C4 C3 1.406(5) . ?
C4 C6 1.424(5) . ?
C23 C22 1.396(4) . ?
C21 C22 1.353(5) . ?
C8 C9 1.395(5) . ?
C8 C7 1.448(4) . ?
C26 C27 1.381(5) . ?
C26 C31 1.392(5) . ?
C26 C25 1.472(5) . ?
C13 C14 1.386(4) . ?
C7 C6 1.332(5) . ?
C11 C10 1.394(4) . ?
C1 C2 1.389(4) . ?
C19 C18 1.350(5) . ?
C14 C15 1.362(4) . ?
C9 C10 1.367(4) . ?
C3 C2 1.369(5) . ?
C31 C30 1.385(6) . ?
C30 C29 1.372(6) . ?
C27 C28 1.360(6) . ?
C29 C28 1.376(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
O1 Zn1 N2 93.46(9) . . ?
O1 Zn1 N3 99.65(9) . . ?
N2 Zn1 N3 160.87(8) . . ?
O1 Zn1 N4 85.26(8) . . ?
N2 Zn1 N4 91.06(9) . . ?
N3 Zn1 N4 76.32(9) . . ?
O1 Zn1 N1 168.00(9) . . ?
N2 Zn1 N1 76.21(9) . . ?
N3 Zn1 N1 89.02(9) . . ?
N4 Zn1 N1 88.80(8) . . ?
O1 Zn1 Cl1 91.31(6) . . ?
N2 Zn1 Cl1 98.51(6) . . ?
N3 Zn1 Cl1 95.08(6) . . ?
N4 Zn1 Cl1 170.02(6) . . ?
N1 Zn1 Cl1 96.20(6) . . ?
C1 N1 C5 117.9(3) . . ?
C1 N1 Zn1 129.5(2) . . ?
C5 N1 Zn1 112.6(2) . . ?
C23 N4 C24 118.5(2) . . ?
C23 N4 Zn1 129.3(2) . . ?
C24 N4 Zn1 112.20(18) . . ?
C11 N2 C12 117.9(3) . . ?
C11 N2 Zn1 126.8(2) . . ?
C12 N2 Zn1 115.2(2) . . ?
C13 N3 C17 117.2(3) . . ?
C13 N3 Zn1 127.0(2) . . ?
C17 N3 Zn1 115.35(19) . . ?
N3 C17 C16 122.8(3) . . ?
N3 C17 C24 116.9(3) . . ?
C16 C17 C24 120.2(3) . . ?
N4 C24 C20 122.6(3) . . ?
N4 C24 C17 118.6(2) . . ?
C20 C24 C17 118.8(3) . . ?
N1 C5 C4 123.0(3) . . ?
N1 C5 C12 118.1(2) . . ?
C4 C5 C12 118.8(3) . . ?
N2 C12 C8 122.2(3) . . ?
N2 C12 C5 117.6(3) . . ?
C8 C12 C5 120.2(3) . . ?
C15 C16 C17 117.6(3) . . ?
C15 C16 C18 123.3(3) . . ?
C17 C16 C18 119.0(3) . . ?
C24 C20 C21 116.6(3) . . ?
C24 C20 C19 119.7(3) . . ?
C21 C20 C19 123.6(3) . . ?
C3 C4 C5 116.4(3) . . ?
C3 C4 C6 124.1(3) . . ?
C5 C4 C6 119.5(3) . . ?
N4 C23 C22 122.7(3) . . ?
C22 C21 C20 119.7(3) . . ?
C9 C8 C12 117.7(3) . . ?
C9 C8 C7 123.5(3) . . ?
C12 C8 C7 118.8(3) . . ?
C27 C26 C31 118.2(4) . . ?
C27 C26 C25 121.9(3) . . ?
C31 C26 C25 119.9(3) . . ?
N3 C13 C14 123.7(3) . . ?
C21 C22 C23 119.9(3) . . ?
C6 C7 C8 121.0(3) . . ?
N2 C11 C10 123.4(3) . . ?
N1 C1 C2 124.0(3) . . ?
C18 C19 C20 121.3(3) . . ?
O2 C25 O3 122.7(4) . . ?
O2 C25 C26 121.3(3) . . ?
O3 C25 C26 116.1(3) . . ?
C15 C14 C13 119.1(3) . . ?
C10 C9 C8 119.9(3) . . ?
C2 C3 C4 120.2(3) . . ?
C14 C15 C16 119.6(3) . . ?
C7 C6 C4 121.7(3) . . ?
C9 C10 C11 118.8(3) . . ?
C19 C18 C16 120.9(3) . . ?
C30 C31 C26 120.4(4) . . ?
C3 C2 C1 118.6(4) . . ?
C29 C30 C31 120.1(4) . . ?
C28 C27 C26 121.1(4) . . ?
C30 C29 C28 119.3(5) . . ?
C27 C28 C29 120.8(4) . . ?

_refine_diff_density_max         0.458
_refine_diff_density_min         -0.490
_refine_diff_density_rms         0.071

