# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 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_MnCP
_database_code_depnum_ccdc_archive 'CCDC 1987377'
loop_
_audit_author_name
_audit_author_address
'Dr. Sanchay Jyoti Bora'
;Pandu College
India
;
_audit_update_record             
;
2020-03-01 deposited with the CCDC.	2020-04-06 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         'C52 H32 Mn3 N2 O12, 2(C3 H7 N O)'
_chemical_formula_sum            'C58 H46 Mn3 N4 O14'
_chemical_formula_weight         1187.81

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Mn Mn 0.3368 0.7283 '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           60
_space_group_name_H-M_alt        'P b c n'
_space_group_name_Hall           '-P 2n 2ab'

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

_cell_length_a                   14.5419(9)
_cell_length_b                   25.0959(17)
_cell_length_c                   18.1368(12)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6618.9(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    28622
_cell_measurement_theta_min      1.618
_cell_measurement_theta_max      25.248

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.192
_exptl_crystal_F_000             2436
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.12
_exptl_absorpt_coefficient_mu    0.622
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.836
_exptl_absorpt_correction_T_max  0.928
_exptl_absorpt_process_details   'Sadabs, Bruker-AXS'
_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            28622
_diffrn_reflns_av_unetI/netI     0.0371
_diffrn_reflns_av_R_equivalents  0.0418
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.618
_diffrn_reflns_theta_max         25.248
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             5957
_reflns_number_gt                4304
_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-2018/3 (Sheldrick, 2018)'
_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)+(0.1745P)²+13.7154P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.0060(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         5957
_refine_ls_number_parameters     387
_refine_ls_number_restraints     36
_refine_ls_R_factor_all          0.1049
_refine_ls_R_factor_gt           0.0826
_refine_ls_wR_factor_ref         0.2731
_refine_ls_wR_factor_gt          0.2459
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_restrained_S_all      1.060
_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
Mn1 Mn 0.96467(4) 0.14812(2) 0.05701(3) 0.0223(3) Uani 1 1 d . . . . .
Mn2 Mn 1.000000 0.14848(3) 0.250000 0.0195(3) Uani 1 2 d S T P . .
O1 O 1.0305(4) 0.21435(19) 0.0744(3) 0.0670(13) Uani 1 1 d . . . . .
O2A O 1.0897(5) 0.1910(3) 0.1796(5) 0.054(2) Uani 0.5 1 d . . P . .
O2B O 1.0130(9) 0.2197(4) 0.1953(5) 0.081(3) Uani 0.5 1 d . . P . .
O4 O 0.8330(4) 0.1520(2) 0.0796(3) 0.0788(16) Uani 1 1 d . . . . .
O3A O 0.8864(6) 0.1682(5) 0.1891(6) 0.075(3) Uani 0.5 1 d . . P . .
O3B O 0.8833(6) 0.1267(4) 0.1842(6) 0.066(3) Uani 0.5 1 d . . P . .
O5 O 1.0330(3) 0.08265(19) 0.0725(2) 0.0602(12) Uani 1 1 d . . . . .
O7 O 0.4045(10) 0.1782(8) 1.0338(7) 0.272(9) Uani 1 1 d . . . . .
O8A O 1.0845(6) 0.1050(4) 0.1827(5) 0.053(2) Uani 0.5 1 d . . P . .
O8B O 1.0237(8) 0.0784(4) 0.1941(5) 0.065(3) Uani 0.5 1 d . . P . .
N1 N 0.9746(4) 0.14791(19) -0.0568(3) 0.0525(14) Uani 1 1 d . . . . .
N2 N 0.2832(7) 0.1728(5) 0.9614(6) 0.124(3) Uani 1 1 d . . . . .
C1 C 1.0612(6) 0.2299(3) 0.1331(4) 0.080(2) Uani 1 1 d . . . . .
C2 C 1.1114(7) 0.2810(3) 0.1344(4) 0.0907(18) Uani 1 1 d . U . . .
C3 C 1.1253(7) 0.3087(3) 0.0751(4) 0.0942(17) Uani 1 1 d . U . . .
H3 H 1.102643 0.295902 0.030546 0.113 Uiso 1 1 calc R U . . .
C4 C 1.1728(8) 0.3566(3) 0.0757(5) 0.0948(17) Uani 1 1 d . U . . .
H4 H 1.176706 0.375687 0.031843 0.114 Uiso 1 1 calc R U . . .
C5 C 1.2127(7) 0.3767(4) 0.1350(4) 0.0917(18) Uani 1 1 d . U . . .
C6 C 1.2075(11) 0.3459(4) 0.1935(6) 0.152(5) Uani 1 1 d . U . . .
H6 H 1.237628 0.356103 0.236477 0.182 Uiso 1 1 calc R U . . .
C7 C 1.1576(10) 0.2981(5) 0.1929(5) 0.163(5) Uani 1 1 d . U . . .
H7 H 1.156856 0.277362 0.235410 0.195 Uiso 1 1 calc R U . . .
C8 C 0.9519(6) 0.1908(3) -0.0963(3) 0.069(2) Uani 1 1 d . . . . .
H8 H 0.928919 0.220601 -0.072011 0.083 Uiso 1 1 calc R U . . .
C9 C 0.9613(6) 0.1924(3) -0.1716(4) 0.075(2) Uani 1 1 d . . . . .
H9 H 0.945282 0.223037 -0.197524 0.090 Uiso 1 1 calc R U . . .
C10 C 0.9945(5) 0.1485(2) -0.2087(3) 0.0565(17) Uani 1 1 d . . . . .
C11 C 1.0160(5) 0.1042(3) -0.1683(4) 0.0621(18) Uani 1 1 d . . . . .
H11 H 1.037973 0.073777 -0.191550 0.074 Uiso 1 1 calc R U . . .
C12 C 1.0049(5) 0.1050(3) -0.0930(3) 0.0549(16) Uani 1 1 d . . . . .
H12 H 1.019129 0.074470 -0.066248 0.066 Uiso 1 1 calc R U . . .
C13 C 0.8215(5) 0.1514(3) 0.1462(4) 0.0598(18) Uani 1 1 d . . . . .
C14 C 0.7262(4) 0.1557(3) 0.1767(4) 0.0593(17) Uani 1 1 d . . . . .
C15 C 0.7102(5) 0.1504(4) 0.2508(4) 0.101(4) Uani 1 1 d . . . . .
H15 H 0.759691 0.145644 0.282547 0.121 Uiso 1 1 calc R U . . .
C16 C 0.6231(5) 0.1518(4) 0.2790(5) 0.097(3) Uani 1 1 d . . . . .
H16 H 0.614549 0.147187 0.329411 0.116 Uiso 1 1 calc R U . . .
C17 C 0.5487(4) 0.1597(3) 0.2351(4) 0.0598(17) Uani 1 1 d . . . . .
C18 C 0.5656(5) 0.1666(4) 0.1597(4) 0.082(2) Uani 1 1 d . . . . .
H18 H 0.516928 0.173755 0.127917 0.098 Uiso 1 1 calc R U . . .
C19 C 0.6520(5) 0.1631(4) 0.1327(4) 0.077(2) Uani 1 1 d . . . . .
H19 H 0.660778 0.165773 0.082005 0.093 Uiso 1 1 calc R U . . .
C20 C 1.0674(5) 0.0688(3) 0.1315(3) 0.0634(18) Uani 1 1 d . . . . .
C21 C 1.1274(5) 0.0204(3) 0.1323(3) 0.0619(17) Uani 1 1 d . . . . .
C22 C 1.1490(5) -0.0061(3) 0.0659(3) 0.0621(18) Uani 1 1 d . . . . .
H22 H 1.127743 0.006905 0.020991 0.075 Uiso 1 1 calc R U . . .
C23 C 1.2018(5) -0.0512(3) 0.0687(3) 0.0626(18) Uani 1 1 d . . . . .
H23 H 1.216225 -0.068385 0.024726 0.075 Uiso 1 1 calc R U . . .
C24 C 1.2347(5) -0.0725(3) 0.1340(3) 0.0600(17) Uani 1 1 d . . . . .
C25 C 1.2103(5) -0.0464(3) 0.1991(4) 0.073(2) Uani 1 1 d . . . . .
H25 H 1.229239 -0.060252 0.244140 0.087 Uiso 1 1 calc R U . . .
C26 C 1.1592(6) -0.0008(3) 0.1977(4) 0.078(2) Uani 1 1 d . . . . .
H26 H 1.145498 0.016401 0.241777 0.094 Uiso 1 1 calc R U . . .
C27 C 0.3627(14) 0.1872(10) 0.9762(10) 0.258(13) Uani 1 1 d . . . . .
H27 H 0.393665 0.206574 0.940269 0.309 Uiso 1 1 calc R U . . .
C28 C 0.2467(15) 0.1398(9) 1.0159(14) 0.275(13) Uani 1 1 d . . . . .
H28A H 0.213713 0.111018 0.993220 0.412 Uiso 1 1 calc R U . . .
H28B H 0.205488 0.160035 1.046394 0.412 Uiso 1 1 calc R U . . .
H28C H 0.295608 0.125759 1.045600 0.412 Uiso 1 1 calc R U . . .
C29 C 0.2348(14) 0.1853(13) 0.8953(11) 0.288(13) Uani 1 1 d . . . . .
H29A H 0.184315 0.208584 0.906529 0.432 Uiso 1 1 calc R U . . .
H29B H 0.211890 0.153150 0.873380 0.432 Uiso 1 1 calc R U . . .
H29C H 0.275705 0.202747 0.861400 0.432 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
Mn1 O5 1.941(4) . ?
Mn1 O1 1.944(5) . ?
Mn1 O4 1.960(5) . ?
Mn1 N1 2.069(5) . ?
Mn1 C13 2.638(7) . ?
Mn2 O8A 2.048(8) 3_755 ?
Mn2 O8A 2.048(8) . ?
Mn2 O3A 2.048(9) . ?
Mn2 O3A 2.048(9) 3_755 ?
Mn2 O2B 2.052(9) 3_755 ?
Mn2 O2B 2.052(9) . ?
Mn2 O8B 2.061(8) 3_755 ?
Mn2 O8B 2.061(8) . ?
Mn2 O2A 2.114(8) 3_755 ?
Mn2 O2A 2.114(8) . ?
Mn2 O3B 2.145(10) . ?
Mn2 O3B 2.145(10) 3_755 ?
O1 C1 1.219(8) . ?
O2A C1 1.356(11) . ?
O2A O2B 1.358(13) . ?
O2B C1 1.354(12) . ?
O4 C13 1.220(8) . ?
O3A O3B 1.046(14) . ?
O3A C13 1.295(12) . ?
O3B C13 1.291(12) . ?
O5 C20 1.231(7) . ?
O7 C27 1.23(2) . ?
O8A O8B 1.127(12) . ?
O8A C20 1.322(10) . ?
O8B C20 1.321(11) . ?
N1 C8 1.335(8) . ?
N1 C12 1.337(8) . ?
N2 C27 1.240(17) . ?
N2 C28 1.394(19) . ?
N2 C29 1.426(18) . ?
C1 C2 1.475(10) . ?
C2 C3 1.296(10) . ?
C2 C7 1.326(12) . ?
C3 C4 1.386(10) . ?
C4 C5 1.324(11) . ?
C5 C6 1.314(12) . ?
C5 C24 1.488(10) 6_865 ?
C6 C7 1.403(12) . ?
C8 C9 1.373(9) . ?
C9 C10 1.379(9) . ?
C10 C11 1.366(9) . ?
C10 C10 1.508(13) 3_754 ?
C11 C12 1.375(8) . ?
C13 C14 1.496(9) . ?
C14 C19 1.355(9) . ?
C14 C15 1.370(10) . ?
C15 C16 1.367(11) . ?
C16 C17 1.358(10) . ?
C17 C18 1.400(10) . ?
C17 C17 1.515(12) 3_655 ?
C18 C19 1.351(10) . ?
C20 C21 1.496(9) . ?
C21 C26 1.379(9) . ?
C21 C22 1.411(9) . ?
C22 C23 1.370(9) . ?
C23 C24 1.384(9) . ?
C24 C25 1.396(9) . ?
C25 C26 1.364(9) . ?

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
O5 Mn1 O1 116.6(2) . . ?
O5 Mn1 O4 120.8(2) . . ?
O1 Mn1 O4 113.9(2) . . ?
O5 Mn1 N1 96.14(19) . . ?
O1 Mn1 N1 97.5(2) . . ?
O4 Mn1 N1 106.0(2) . . ?
O5 Mn1 C13 110.0(2) . . ?
O1 Mn1 C13 105.2(2) . . ?
O4 Mn1 C13 25.8(2) . . ?
N1 Mn1 C13 131.8(2) . . ?
O8A Mn2 O8A 115.6(5) 3_755 . ?
O8A Mn2 O3A 88.1(4) 3_755 . ?
O8A Mn2 O3A 107.0(4) . . ?
O8A Mn2 O3A 107.0(4) 3_755 3_755 ?
O8A Mn2 O3A 88.1(4) . 3_755 ?
O3A Mn2 O3A 152.0(7) . 3_755 ?
O8A Mn2 O2B 96.9(4) 3_755 3_755 ?
O8A Mn2 O2B 143.9(4) . 3_755 ?
O3A Mn2 O2B 88.6(5) . 3_755 ?
O3A Mn2 O2B 66.6(5) 3_755 3_755 ?
O8A Mn2 O2B 143.9(4) 3_755 . ?
O8A Mn2 O2B 96.9(4) . . ?
O3A Mn2 O2B 66.6(5) . . ?
O3A Mn2 O2B 88.6(5) 3_755 . ?
O2B Mn2 O2B 58.9(5) 3_755 . ?
O8A Mn2 O8B 31.8(3) 3_755 3_755 ?
O8A Mn2 O8B 86.5(4) . 3_755 ?
O3A Mn2 O8B 109.7(4) . 3_755 ?
O3A Mn2 O8B 94.4(5) 3_755 3_755 ?
O2B Mn2 O8B 119.4(4) 3_755 3_755 ?
O2B Mn2 O8B 175.5(4) . 3_755 ?
O8A Mn2 O8B 86.5(4) 3_755 . ?
O8A Mn2 O8B 31.8(3) . . ?
O3A Mn2 O8B 94.4(5) . . ?
O3A Mn2 O8B 109.7(4) 3_755 . ?
O2B Mn2 O8B 175.5(4) 3_755 . ?
O2B Mn2 O8B 119.4(4) . . ?
O8B Mn2 O8B 62.7(5) 3_755 . ?
O8A Mn2 O2A 62.5(4) 3_755 3_755 ?
O8A Mn2 O2A 178.0(3) . 3_755 ?
O3A Mn2 O2A 72.9(4) . 3_755 ?
O3A Mn2 O2A 92.9(4) 3_755 3_755 ?
O2B Mn2 O2A 38.0(4) 3_755 3_755 ?
O2B Mn2 O2A 84.8(4) . 3_755 ?
O8B Mn2 O2A 91.7(4) 3_755 3_755 ?
O8B Mn2 O2A 146.3(4) . 3_755 ?
O8A Mn2 O2A 178.0(3) 3_755 . ?
O8A Mn2 O2A 62.5(4) . . ?
O3A Mn2 O2A 92.9(4) . . ?
O3A Mn2 O2A 72.9(4) 3_755 . ?
O2B Mn2 O2A 84.8(4) 3_755 . ?
O2B Mn2 O2A 38.0(4) . . ?
O8B Mn2 O2A 146.3(4) 3_755 . ?
O8B Mn2 O2A 91.7(4) . . ?
O2A Mn2 O2A 119.4(5) 3_755 . ?
O8A Mn2 O3B 73.8(4) 3_755 . ?
O8A Mn2 O3B 90.4(3) . . ?
O3A Mn2 O3B 28.8(4) . . ?
O3A Mn2 O3B 178.5(4) 3_755 . ?
O2B Mn2 O3B 114.7(5) 3_755 . ?
O2B Mn2 O3B 91.5(5) . . ?
O8B Mn2 O3B 85.6(4) 3_755 . ?
O8B Mn2 O3B 69.0(4) . . ?
O2A Mn2 O3B 88.7(3) 3_755 . ?
O2A Mn2 O3B 106.3(4) . . ?
O8A Mn2 O3B 90.4(3) 3_755 3_755 ?
O8A Mn2 O3B 73.8(4) . 3_755 ?
O3A Mn2 O3B 178.5(4) . 3_755 ?
O3A Mn2 O3B 28.8(4) 3_755 3_755 ?
O2B Mn2 O3B 91.5(5) 3_755 3_755 ?
O2B Mn2 O3B 114.7(5) . 3_755 ?
O8B Mn2 O3B 69.0(4) 3_755 3_755 ?
O8B Mn2 O3B 85.6(4) . 3_755 ?
O2A Mn2 O3B 106.3(4) 3_755 3_755 ?
O2A Mn2 O3B 88.7(3) . 3_755 ?
O3B Mn2 O3B 150.5(6) . 3_755 ?
C1 O1 Mn1 126.7(5) . . ?
C1 O2A O2B 59.8(7) . . ?
C1 O2A Mn2 123.5(6) . . ?
O2B O2A Mn2 68.5(5) . . ?
C1 O2B O2A 60.0(7) . . ?
C1 O2B Mn2 128.0(8) . . ?
O2A O2B Mn2 73.5(5) . . ?
C13 O4 Mn1 109.9(5) . . ?
O3B O3A C13 66.0(9) . . ?
O3B O3A Mn2 80.7(8) . . ?
C13 O3A Mn2 146.4(10) . . ?
O3A O3B C13 66.3(8) . . ?
O3A O3B Mn2 70.5(8) . . ?
C13 O3B Mn2 136.6(8) . . ?
C20 O5 Mn1 125.0(4) . . ?
O8B O8A C20 64.7(7) . . ?
O8B O8A Mn2 74.7(6) . . ?
C20 O8A Mn2 132.2(6) . . ?
O8A O8B C20 64.8(7) . . ?
O8A O8B Mn2 73.4(6) . . ?
C20 O8B Mn2 131.2(7) . . ?
C8 N1 C12 117.9(5) . . ?
C8 N1 Mn1 121.1(4) . . ?
C12 N1 Mn1 121.0(4) . . ?
C27 N2 C28 112.0(16) . . ?
C27 N2 C29 125.3(17) . . ?
C28 N2 C29 122.6(17) . . ?
O1 C1 O2B 118.5(8) . . ?
O1 C1 O2A 115.0(8) . . ?
O2B C1 O2A 60.2(6) . . ?
O1 C1 C2 118.3(6) . . ?
O2B C1 C2 114.1(8) . . ?
O2A C1 C2 117.8(7) . . ?
C3 C2 C7 114.3(8) . . ?
C3 C2 C1 122.0(7) . . ?
C7 C2 C1 123.0(7) . . ?
C2 C3 C4 122.4(7) . . ?
C5 C4 C3 123.7(7) . . ?
C6 C5 C4 114.0(8) . . ?
C6 C5 C24 123.0(8) . 6_865 ?
C4 C5 C24 122.8(7) . 6_865 ?
C5 C6 C7 121.8(9) . . ?
C2 C7 C6 123.0(9) . . ?
N1 C8 C9 122.3(6) . . ?
C8 C9 C10 119.7(7) . . ?
C11 C10 C9 118.0(6) . . ?
C11 C10 C10 120.6(5) . 3_754 ?
C9 C10 C10 121.4(5) . 3_754 ?
C10 C11 C12 119.6(6) . . ?
N1 C12 C11 122.6(6) . . ?
O4 C13 O3B 116.1(7) . . ?
O4 C13 O3A 119.4(7) . . ?
O3B C13 O3A 47.7(6) . . ?
O4 C13 C14 119.5(6) . . ?
O3B C13 C14 118.8(7) . . ?
O3A C13 C14 115.4(7) . . ?
O4 C13 Mn1 44.3(3) . . ?
O3B C13 Mn1 76.3(6) . . ?
O3A C13 Mn1 78.7(6) . . ?
C14 C13 Mn1 163.8(5) . . ?
C19 C14 C15 117.1(7) . . ?
C19 C14 C13 122.0(6) . . ?
C15 C14 C13 120.9(6) . . ?
C16 C15 C14 121.5(7) . . ?
C17 C16 C15 121.5(7) . . ?
C16 C17 C18 116.8(6) . . ?
C16 C17 C17 122.3(8) . 3_655 ?
C18 C17 C17 120.9(8) . 3_655 ?
C19 C18 C17 120.7(7) . . ?
C18 C19 C14 122.4(7) . . ?
O5 C20 O8B 120.0(7) . . ?
O5 C20 O8A 119.5(7) . . ?
O8B C20 O8A 50.5(5) . . ?
O5 C20 C21 118.3(5) . . ?
O8B C20 C21 114.8(7) . . ?
O8A C20 C21 116.2(7) . . ?
C26 C21 C22 118.6(6) . . ?
C26 C21 C20 121.1(6) . . ?
C22 C21 C20 120.3(6) . . ?
C23 C22 C21 118.9(6) . . ?
C22 C23 C24 122.9(6) . . ?
C23 C24 C25 117.1(6) . . ?
C23 C24 C5 121.2(6) . 6_855 ?
C25 C24 C5 121.5(6) . 6_855 ?
C26 C25 C24 121.1(6) . . ?
C25 C26 C21 121.4(6) . . ?
O7 C27 N2 126.3(18) . . ?

_refine_diff_density_max         2.002
_refine_diff_density_min         -0.906
_refine_diff_density_rms         0.160

####################################################################### 
# 
# 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_ZnCP_sqd
_database_code_depnum_ccdc_archive 'CCDC 1987378'
loop_
_audit_author_name
_audit_author_address
'Dr. Sanchay Jyoti Bora'
;Pandu College
India
;
_audit_update_record             
;
2020-03-01 deposited with the CCDC.	2020-04-06 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         ?
_chemical_formula_sum            'C58 H46 N4 O14 Zn3'
_chemical_formula_weight         1219.10

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           60
_space_group_name_H-M_alt        'P b c n'
_space_group_name_Hall           '-P 2n 2ab'

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

_cell_length_a                   14.5387(4)
_cell_length_b                   25.0165(8)
_cell_length_c                   18.1249(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6592.2(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9564
_cell_measurement_theta_min      2.247
_cell_measurement_theta_max      30.045

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.228
_exptl_crystal_F_000             2496
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_exptl_absorpt_coefficient_mu    1.141
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6504
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   multi-scan
_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            90716
_diffrn_reflns_av_unetI/netI     0.0307
_diffrn_reflns_av_R_equivalents  0.0478
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.247
_diffrn_reflns_theta_max         30.045
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             9564
_reflns_number_gt                6713
_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    'SHELXS-97 (Sheldrick 2008)'
_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)+(0.0976P)²+6.0910P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9564
_refine_ls_number_parameters     387
_refine_ls_number_restraints     24
_refine_ls_R_factor_all          0.0836
_refine_ls_R_factor_gt           0.0583
_refine_ls_wR_factor_ref         0.1843
_refine_ls_wR_factor_gt          0.1708
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_restrained_S_all      1.107
_refine_ls_shift/su_max          0.038
_refine_ls_shift/su_mean         0.002

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
O5A O 0.0834(3) 0.10490(19) 0.1830(2) 0.0411(12) Uani 0.543(5) 1 d . . P A 1
O7A O 0.0892(3) 0.19105(18) 0.1794(3) 0.0433(12) Uani 0.543(5) 1 d . . P A 1
O8A O -0.1165(3) 0.1274(3) 0.1845(3) 0.0535(15) Uani 0.543(5) 1 d . . P A 1
O5B O 0.0233(4) 0.07825(19) 0.1935(3) 0.0416(15) Uani 0.457(5) 1 d . . P A 2
O7B O 0.0111(5) 0.21995(19) 0.1948(3) 0.0505(17) Uani 0.457(5) 1 d . . P A 2
O8B O -0.1138(3) 0.1704(3) 0.1900(3) 0.0432(15) Uani 0.457(5) 1 d . . P A 2
Zn1 Zn -0.03550(2) 0.14818(2) 0.05696(2) 0.02542(11) Uani 1 1 d . . . . .
Zn2 Zn 0.000000 0.14861(2) 0.250000 0.02283(12) Uani 1 2 d S T P . .
O1 O -0.16667(18) 0.15268(12) 0.07925(17) 0.0588(8) Uani 1 1 d . . . . .
O2 O 0.03315(17) 0.08271(10) 0.07195(13) 0.0423(6) Uani 1 1 d . . . . .
O3 O 0.02902(19) 0.21464(10) 0.07410(14) 0.0477(6) Uani 1 1 d . . . . .
C8 C 0.0053(2) 0.10526(13) -0.09262(17) 0.0388(7) Uani 1 1 d . . . . .
H8 H 0.020160 0.074838 -0.065636 0.047 Uiso 1 1 calc R U . . .
C9 C 0.0166(3) 0.10415(15) -0.16811(18) 0.0451(8) Uani 1 1 d . . . . .
H9 H 0.038914 0.073552 -0.191126 0.054 Uiso 1 1 calc R U . . .
C24 C 0.2884(4) -0.12312(18) 0.1354(2) 0.0716(12) Uani 1 1 d . U . . .
C5 C -0.4521(2) 0.16017(16) 0.2348(2) 0.0409(8) Uani 1 1 d . . . . .
N3 N -0.0259(2) 0.14802(10) -0.05659(14) 0.0367(6) Uani 1 1 d . . . . .
C10 C -0.0053(3) 0.14872(13) -0.20926(17) 0.0425(8) Uani 1 1 d . . . . .
N30 N 0.2837(4) 0.1728(3) 0.9613(4) 0.1015(16) Uani 1 1 d . . . . .
C1 C -0.1784(2) 0.15177(16) 0.1461(2) 0.0459(8) Uani 1 1 d . . . . .
C29 C 0.3573(9) 0.1922(5) 0.9776(7) 0.207(6) Uani 1 1 d . . . . .
H29 H 0.381448 0.217206 0.944956 0.248 Uiso 1 1 calc R U . . .
C18 C 0.1274(3) 0.02047(14) 0.13188(19) 0.0436(8) Uani 1 1 d . . . . .
C17 C 0.0677(3) 0.06901(15) 0.13134(19) 0.0490(9) Uani 1 1 d . . . . .
C23 C 0.1587(3) -0.00014(15) 0.1982(2) 0.0550(10) Uani 1 1 d . . . . .
H23 H 0.144133 0.017128 0.242089 0.066 Uiso 1 1 calc R U . . .
C22 C 0.2115(3) -0.04632(15) 0.1997(2) 0.0534(10) Uani 1 1 d . . . . .
H22 H 0.231247 -0.059981 0.244748 0.064 Uiso 1 1 calc R U . . .
C21 C 0.2353(3) -0.07243(14) 0.1346(2) 0.0456(8) Uani 1 1 d . . . . .
C26 C 0.2901(5) -0.1548(2) 0.1942(3) 0.1006(16) Uani 1 1 d . U . . .
H26 H 0.258974 -0.144598 0.236730 0.121 Uiso 1 1 calc R U . . .
C16 C 0.1616(5) 0.2965(2) 0.1928(3) 0.1041(15) Uani 1 1 d . U . . .
H16 H 0.164457 0.274089 0.233728 0.125 Uiso 1 1 calc R U . . .
C25 C 0.3312(5) -0.1417(2) 0.0756(3) 0.0896(15) Uani 1 1 d . U . . .
H25 H 0.329926 -0.121404 0.032630 0.107 Uiso 1 1 calc R U . . .
C15 C 0.1226(5) 0.3100(2) 0.0752(3) 0.0949(15) Uani 1 1 d . U . . .
H15 H 0.098550 0.297573 0.030865 0.114 Uiso 1 1 calc R U . . .
C20 C 0.2027(3) -0.05123(14) 0.06807(19) 0.0455(8) Uani 1 1 d . . . . .
H20 H 0.217129 -0.068301 0.023978 0.055 Uiso 1 1 calc R U . . .
C19 C 0.1497(3) -0.00547(14) 0.06662(18) 0.0448(8) Uani 1 1 d . . . . .
H19 H 0.128841 0.007999 0.021813 0.054 Uiso 1 1 calc R U . . .
C13 C 0.0608(4) 0.22943(17) 0.1321(2) 0.0645(13) Uani 1 1 d . . . . .
C14 C 0.1115(5) 0.2813(2) 0.1341(2) 0.0911(14) Uani 1 1 d . U . . .
O21 O 0.4037(5) 0.1822(3) 1.0329(4) 0.180(3) Uani 1 1 d . . . . .
C2 C -0.2737(2) 0.15543(15) 0.1773(2) 0.0413(8) Uani 1 1 d . . . . .
C3 C -0.3475(2) 0.1640(2) 0.1323(2) 0.0584(11) Uani 1 1 d . . . . .
H3 H -0.338435 0.168380 0.081873 0.070 Uiso 1 1 calc R U . . .
C4 C -0.4356(3) 0.1662(2) 0.1608(2) 0.0611(12) Uani 1 1 d . . . . .
H4 H -0.484789 0.171993 0.128974 0.073 Uiso 1 1 calc R U . . .
C6 C -0.3774(3) 0.1530(2) 0.2796(2) 0.0730(16) Uani 1 1 d . . . . .
H6 H -0.386129 0.150183 0.330314 0.088 Uiso 1 1 calc R U . . .
C7 C -0.2887(3) 0.1499(2) 0.2511(2) 0.083(2) Uani 1 1 d . . . . .
H7 H -0.239237 0.144080 0.282634 0.099 Uiso 1 1 calc R U . . .
C11 C -0.0376(3) 0.19308(16) -0.1718(2) 0.0541(10) Uani 1 1 d . . . . .
H11 H -0.053148 0.223922 -0.197642 0.065 Uiso 1 1 calc R U . . .
C12 C -0.0468(3) 0.19144(15) -0.09628(19) 0.0509(10) Uani 1 1 d . . . . .
H12 H -0.068298 0.221670 -0.071902 0.061 Uiso 1 1 calc R U . . .
C28 C 0.2420(9) 0.1361(5) 1.0135(9) 0.245(8) Uani 1 1 d . . . . .
H28A H 0.207660 0.109473 0.987175 0.368 Uiso 1 1 calc R U . . .
H28B H 0.201490 0.155513 1.045644 0.368 Uiso 1 1 calc R U . . .
H28C H 0.289230 0.119176 1.042134 0.368 Uiso 1 1 calc R U . . .
C27 C 0.2335(11) 0.1902(6) 0.8973(8) 0.269(8) Uani 1 1 d . . . . .
H27A H 0.273347 0.210608 0.865866 0.403 Uiso 1 1 calc R U . . .
H27B H 0.182548 0.212029 0.912476 0.403 Uiso 1 1 calc R U . . .
H27C H 0.211005 0.159610 0.870938 0.403 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
O5A C17 1.317(5) . ?
O5A Zn2 2.036(4) . ?
O7A C13 1.351(6) . ?
O7A Zn2 2.109(4) . ?
O8A C1 1.292(6) . ?
O8A Zn2 2.135(5) . ?
O5B C17 1.319(6) . ?
O5B Zn2 2.064(4) . ?
O7B C13 1.366(6) . ?
O7B Zn2 2.053(5) . ?
O8B C1 1.316(7) . ?
O8B Zn2 2.054(5) . ?
Zn1 O3 1.934(2) . ?
Zn1 O2 1.937(2) . ?
Zn1 O1 1.953(3) . ?
Zn1 N3 2.063(3) . ?
O1 C1 1.223(5) . ?
O2 C17 1.236(4) . ?
O3 C13 1.207(4) . ?
C8 N3 1.333(4) . ?
C8 C9 1.378(4) . ?
C8 H8 0.9300 . ?
C9 C10 1.379(5) . ?
C9 H9 0.9300 . ?
C24 C26 1.327(7) . ?
C24 C25 1.333(6) . ?
C24 C21 1.485(5) . ?
C5 C6 1.367(5) . ?
C5 C4 1.372(5) . ?
C5 C5 1.499(6) 3_455 ?
N3 C12 1.338(4) . ?
C10 C11 1.383(5) . ?
C10 C10 1.485(6) 3_554 ?
N30 C29 1.211(10) . ?
N30 C27 1.438(12) . ?
N30 C28 1.450(12) . ?
C1 C2 1.500(5) . ?
C29 O21 1.233(11) . ?
C29 H29 0.9300 . ?
C18 C23 1.385(5) . ?
C18 C19 1.387(5) . ?
C18 C17 1.493(4) . ?
C23 C22 1.388(5) . ?
C23 H23 0.9300 . ?
C22 C21 1.393(5) . ?
C22 H22 0.9300 . ?
C21 C20 1.399(5) . ?
C26 C16 1.408(6) 6_655 ?
C26 H26 0.9300 . ?
C16 C14 1.344(6) . ?
C16 H16 0.9300 . ?
C25 C15 1.383(6) 6_655 ?
C25 H25 0.9300 . ?
C15 C14 1.296(6) . ?
C15 H15 0.9300 . ?
C20 C19 1.381(5) . ?
C20 H20 0.9300 . ?
C19 H19 0.9300 . ?
C13 C14 1.493(5) . ?
C2 C7 1.361(5) . ?
C2 C3 1.366(5) . ?
C3 C4 1.381(5) . ?
C3 H3 0.9300 . ?
C4 H4 0.9300 . ?
C6 C7 1.393(5) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C11 C12 1.377(5) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C17 O5A Zn2 133.4(3) . . ?
C13 O7A Zn2 123.7(3) . . ?
C1 O8A Zn2 137.3(5) . . ?
C17 O5B Zn2 130.8(4) . . ?
C13 O7B Zn2 126.7(4) . . ?
C1 O8B Zn2 143.3(5) . . ?
O3 Zn1 O2 117.03(13) . . ?
O3 Zn1 O1 113.01(12) . . ?
O2 Zn1 O1 121.52(13) . . ?
O3 Zn1 N3 97.42(11) . . ?
O2 Zn1 N3 95.94(10) . . ?
O1 Zn1 N3 105.81(13) . . ?
O5A Zn2 O5A 115.0(3) . 3 ?
O5A Zn2 O7B 143.6(2) . 3 ?
O5A Zn2 O7B 97.4(2) 3 3 ?
O7B Zn2 O7B 59.2(3) 3 . ?
O7B Zn2 O8B 88.0(3) 3 . ?
O7B Zn2 O8B 64.8(3) . . ?
O5A Zn2 O8B 88.78(19) . 3 ?
O5A Zn2 O8B 107.8(2) 3 3 ?
O5A Zn2 O5B 86.3(2) . 3 ?
O5A Zn2 O5B 31.58(18) 3 3 ?
O7B Zn2 O5B 175.0(2) 3 . ?
O7B Zn2 O5B 119.1(2) . . ?
O8B Zn2 O5B 95.5(3) . . ?
O8B Zn2 O5B 110.9(2) 3 . ?
O5B Zn2 O5B 63.0(3) 3 . ?
O5A Zn2 O7A 177.71(19) . 3 ?
O5A Zn2 O7A 62.7(2) 3 3 ?
O5A Zn2 O7A 62.7(2) . . ?
O5A Zn2 O7A 177.71(19) 3 . ?
O7A Zn2 O7A 119.5(3) 3 . ?
O5A Zn2 O8A 74.1(2) . 3 ?
O5A Zn2 O8A 90.41(18) 3 3 ?
O7A Zn2 O8A 106.0(2) 3 3 ?
O7A Zn2 O8A 88.55(18) . 3 ?
O5A Zn2 O8A 90.41(18) . . ?
O5A Zn2 O8A 74.1(2) 3 . ?
O7A Zn2 O8A 88.55(18) 3 . ?
O7A Zn2 O8A 106.0(2) . . ?
O8A Zn2 O8A 151.2(3) 3 . ?
C1 O1 Zn1 109.9(2) . . ?
C17 O2 Zn1 124.5(2) . . ?
C13 O3 Zn1 126.1(2) . . ?
N3 C8 C9 122.9(3) . . ?
N3 C8 H8 118.6 . . ?
C9 C8 H8 118.6 . . ?
C8 C9 C10 119.5(3) . . ?
C8 C9 H9 120.2 . . ?
C10 C9 H9 120.2 . . ?
C26 C24 C25 115.8(4) . . ?
C26 C24 C21 121.8(4) . . ?
C25 C24 C21 122.1(4) . . ?
C6 C5 C4 117.2(3) . . ?
C6 C5 C5 121.3(4) . 3_455 ?
C4 C5 C5 121.5(4) . 3_455 ?
C8 N3 C12 117.7(3) . . ?
C8 N3 Zn1 120.9(2) . . ?
C12 N3 Zn1 121.3(2) . . ?
C9 C10 C11 117.5(3) . . ?
C9 C10 C10 120.9(2) . 3_554 ?
C11 C10 C10 121.5(2) . 3_554 ?
C29 N30 C27 121.6(10) . . ?
C29 N30 C28 117.6(9) . . ?
C27 N30 C28 120.3(9) . . ?
O1 C1 O8A 116.5(4) . . ?
O1 C1 O8B 119.5(4) . . ?
O1 C1 C2 120.1(3) . . ?
O8A C1 C2 118.0(4) . . ?
O8B C1 C2 114.1(4) . . ?
N30 C29 O21 126.9(11) . . ?
N30 C29 H29 116.6 . . ?
O21 C29 H29 116.6 . . ?
C23 C18 C19 119.3(3) . . ?
C23 C18 C17 120.0(3) . . ?
C19 C18 C17 120.7(3) . . ?
O2 C17 O5A 120.0(4) . . ?
O2 C17 O5B 119.8(4) . . ?
O2 C17 C18 117.9(3) . . ?
O5A C17 C18 116.7(4) . . ?
O5B C17 C18 114.9(4) . . ?
C18 C23 C22 120.6(3) . . ?
C18 C23 H23 119.7 . . ?
C22 C23 H23 119.7 . . ?
C23 C22 C21 120.7(3) . . ?
C23 C22 H22 119.6 . . ?
C21 C22 H22 119.6 . . ?
C22 C21 C20 117.9(3) . . ?
C22 C21 C24 121.4(3) . . ?
C20 C21 C24 120.6(3) . . ?
C24 C26 C16 120.8(5) . 6_655 ?
C24 C26 H26 119.6 . . ?
C16 C26 H26 119.6 6_655 . ?
C14 C16 C26 121.9(5) . 6_665 ?
C14 C16 H16 119.1 . . ?
C26 C16 H16 119.1 6_665 . ?
C24 C25 C15 122.4(4) . 6_655 ?
C24 C25 H25 118.8 . . ?
C15 C25 H25 118.8 6_655 . ?
C14 C15 C25 122.7(4) . 6_665 ?
C14 C15 H15 118.7 . . ?
C25 C15 H15 118.7 6_665 . ?
C19 C20 C21 121.3(3) . . ?
C19 C20 H20 119.3 . . ?
C21 C20 H20 119.3 . . ?
C20 C19 C18 120.1(3) . . ?
C20 C19 H19 119.9 . . ?
C18 C19 H19 119.9 . . ?
O3 C13 O7A 116.8(4) . . ?
O3 C13 O7B 117.9(4) . . ?
O3 C13 C14 118.4(3) . . ?
O7A C13 C14 116.9(4) . . ?
O7B C13 C14 113.1(4) . . ?
C15 C14 C16 115.4(4) . . ?
C15 C14 C13 121.5(4) . . ?
C16 C14 C13 122.1(4) . . ?
C7 C2 C3 118.5(3) . . ?
C7 C2 C1 120.8(3) . . ?
C3 C2 C1 120.7(3) . . ?
C2 C3 C4 120.8(4) . . ?
C2 C3 H3 119.6 . . ?
C4 C3 H3 119.6 . . ?
C5 C4 C3 121.5(4) . . ?
C5 C4 H4 119.2 . . ?
C3 C4 H4 119.2 . . ?
C5 C6 C7 121.5(4) . . ?
C5 C6 H6 119.3 . . ?
C7 C6 H6 119.3 . . ?
C2 C7 C6 120.5(4) . . ?
C2 C7 H7 119.7 . . ?
C6 C7 H7 119.8 . . ?
C12 C11 C10 119.8(3) . . ?
C12 C11 H11 120.1 . . ?
C10 C11 H11 120.1 . . ?
N3 C12 C11 122.5(3) . . ?
N3 C12 H12 118.8 . . ?
C11 C12 H12 118.8 . . ?
N30 C28 H28A 109.5 . . ?
N30 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
N30 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N30 C27 H27A 109.5 . . ?
N30 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
N30 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?

_refine_diff_density_max         1.544
_refine_diff_density_min         -1.470
_refine_diff_density_rms         0.092

