# Electronic Supplementary Material (ESI) for Biomaterials Science.
# 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_CP1
_database_code_depnum_ccdc_archive 'CCDC 2006521'
loop_
_audit_author_name
_audit_author_address
'RUMANA PARVEEN'
;University of Calcutta
India
;
_audit_update_record             
;
2020-05-29 deposited with the CCDC.	2020-09-28 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         'C26 H21 N4 O5 Zn, Cl O4, H2 O'
_chemical_formula_sum            'C26 H23 Cl N4 O10 Zn'
_chemical_formula_weight         652.30

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'
Cl Cl 0.1484 0.1585 '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           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 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, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -y-1/2, z-1/2'

_cell_length_a                   19.430(6)
_cell_length_b                   14.992(3)
_cell_length_c                   18.642(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5431(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    5617
_cell_measurement_theta_min      2.21
_cell_measurement_theta_max      24.88

_exptl_crystal_description       block
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.596
_exptl_crystal_F_000             2672
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.28
_exptl_absorpt_coefficient_mu    1.069
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.611
_exptl_absorpt_correction_T_max  0.690
_exptl_absorpt_process_details   'BRUKER SADABS'

_exptl_absorpt_special_details   
'Bruker (2001). Sadabs. Bruker AXS Inc., Madison, Wisconsin, USA'

_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'BRUKER SMART APEX CCD DIFFRACTOMETER'
_diffrn_measurement_method       'OMEGA-PHI SCAN'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            109587
_diffrn_reflns_av_unetI/netI     0.0336
_diffrn_reflns_av_R_equivalents  0.1029
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.034
_diffrn_reflns_theta_max         25.145
_diffrn_reflns_theta_full        25.145
_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             4829
_reflns_number_gt                3484
_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 SMART'
_computing_cell_refinement       'BRUKER SMART'
_computing_data_reduction        'BRUKER SAINT'
_computing_structure_solution    'SHELX97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Ortep3 for Windows (Farrugia, 1997)'
_computing_publication_material  'Wingx 2018.3 (Farrugia, 2012)'

_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)+(0.0301P)²+4.2830P] 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         4829
_refine_ls_number_parameters     431
_refine_ls_number_restraints     5
_refine_ls_R_factor_all          0.0668
_refine_ls_R_factor_gt           0.0393
_refine_ls_wR_factor_ref         0.0879
_refine_ls_wR_factor_gt          0.0769
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_restrained_S_all      1.052
_refine_ls_shift/su_max          0.003
_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
Zn Zn 0.30584(2) 0.48196(2) 0.80268(2) 0.03835(11) Uani 1 1 d . . . . .
O1W O 0.24909(13) 0.35928(16) 0.81510(12) 0.0488(6) Uani 1 1 d . . . . .
H12W H 0.222(2) 0.371(3) 0.781(2) 0.073 Uiso 1 1 d . U . . .
H11W H 0.265(2) 0.311(3) 0.8006(19) 0.073 Uiso 1 1 d . U . . .
O1 O 0.26604(11) 0.51589(16) 0.70531(10) 0.0518(6) Uani 1 1 d . . . . .
O2 O 0.17239(12) 0.42961(19) 0.71328(12) 0.0660(7) Uani 1 1 d . . . . .
O3 O 0.67670(14) 0.7260(2) 0.83807(15) 0.0769(8) Uani 1 1 d D . . . .
H31 H 0.728(3) 0.738(3) 0.824(2) 0.115 Uiso 1 1 d . U . . .
O4 O 0.66390(13) 0.71599(17) 0.71936(15) 0.0700(7) Uani 1 1 d . . . . .
N1 N 0.39654(12) 0.42864(16) 0.75420(12) 0.0382(6) Uani 1 1 d . . . . .
N2 N 0.36731(12) 0.42982(16) 0.89478(12) 0.0388(6) Uani 1 1 d . . . . .
N3 N 0.23448(12) 0.55187(16) 0.86806(12) 0.0397(6) Uani 1 1 d . . . . .
N4 N 0.36258(13) 0.60843(17) 0.83339(13) 0.0427(6) Uani 1 1 d . . . . .
C1 C 0.41216(18) 0.4311(2) 0.68457(16) 0.0507(8) Uani 1 1 d . . . . .
H1 H 0.379049 0.451310 0.652422 0.061 Uiso 1 1 calc R U . . .
C2 C 0.4755(2) 0.4049(2) 0.65817(19) 0.0600(10) Uani 1 1 d . . . . .
H2 H 0.484867 0.408228 0.609329 0.072 Uiso 1 1 calc R U . . .
C3 C 0.52426(18) 0.3738(2) 0.7051(2) 0.0606(10) Uani 1 1 d . . . . .
H3 H 0.567306 0.356117 0.688496 0.073 Uiso 1 1 calc R U . . .
C4 C 0.50870(17) 0.3691(2) 0.77687(19) 0.0526(9) Uani 1 1 d . . . . .
H4 H 0.540746 0.347101 0.809434 0.063 Uiso 1 1 calc R U . . .
C5 C 0.44474(15) 0.3975(2) 0.80008(16) 0.0405(7) Uani 1 1 d . . . . .
C6 C 0.42597(16) 0.3990(2) 0.87613(16) 0.0445(8) Uani 1 1 d . . . . .
H6 H 0.456469 0.377731 0.910560 0.053 Uiso 1 1 calc R U . . .
C7 C 0.35041(15) 0.4442(2) 0.96829(14) 0.0375(7) Uani 1 1 d . . . . .
C8 C 0.39446(16) 0.4908(2) 1.01230(16) 0.0509(9) Uani 1 1 d . . . . .
H8 H 0.437804 0.507245 0.995777 0.061 Uiso 1 1 calc R U . . .
C9 C 0.37436(17) 0.5130(2) 1.08068(16) 0.0539(9) Uani 1 1 d . . . . .
H9 H 0.404221 0.544821 1.110096 0.065 Uiso 1 1 calc R U . . .
C10 C 0.31027(16) 0.4886(2) 1.10630(15) 0.0428(7) Uani 1 1 d . . . . .
C11 C 0.26613(17) 0.4411(2) 1.06229(15) 0.0446(8) Uani 1 1 d . . . . .
H11 H 0.223311 0.423330 1.079411 0.053 Uiso 1 1 calc R U . . .
C12 C 0.28556(16) 0.4198(2) 0.99261(15) 0.0429(8) Uani 1 1 d . . . . .
H12 H 0.255371 0.389511 0.962529 0.052 Uiso 1 1 calc R U . . .
C13 C 0.21062(17) 0.4838(2) 0.68068(16) 0.0476(8) Uani 1 1 d . . . . .
C14 C 0.17109(17) 0.5263(2) 0.88480(18) 0.0536(9) Uani 1 1 d . . . . .
H14 H 0.152895 0.476640 0.861744 0.064 Uiso 1 1 calc R U . . .
C15 C 0.13052(19) 0.5702(3) 0.9351(2) 0.0680(11) Uani 1 1 d . . . . .
H15 H 0.086271 0.550390 0.945437 0.082 Uiso 1 1 calc R U . . .
C16 C 0.1575(2) 0.6435(3) 0.9691(2) 0.0755(12) Uani 1 1 d . . . . .
H16 H 0.131529 0.674057 1.003063 0.091 Uiso 1 1 calc R U . . .
C17 C 0.2233(2) 0.6719(3) 0.9525(2) 0.0659(10) Uani 1 1 d . . . . .
H17 H 0.242567 0.721026 0.975401 0.079 Uiso 1 1 calc R U . . .
C18 C 0.25967(17) 0.6253(2) 0.90131(16) 0.0452(8) Uani 1 1 d . . . . .
C19 C 0.32937(17) 0.6521(2) 0.88045(17) 0.0501(8) Uani 1 1 d . . . . .
H19 H 0.349551 0.701587 0.901916 0.060 Uiso 1 1 calc R U . . .
C20 C 0.43311(17) 0.6323(2) 0.82128(17) 0.0454(8) Uani 1 1 d . . . . .
C21 C 0.47703(18) 0.6532(2) 0.87760(18) 0.0528(9) Uani 1 1 d . . . . .
H21 H 0.460736 0.651970 0.924493 0.063 Uiso 1 1 calc R U . . .
C22 C 0.54416(18) 0.6758(2) 0.86453(19) 0.0553(9) Uani 1 1 d . . . . .
H22 H 0.573067 0.689938 0.902628 0.066 Uiso 1 1 calc R U . . .
C23 C 0.56948(17) 0.6776(2) 0.79480(18) 0.0497(8) Uani 1 1 d . . . . .
C24 C 0.52610(18) 0.6546(2) 0.73888(19) 0.0520(9) Uani 1 1 d . . . . .
H24 H 0.542887 0.654580 0.692158 0.062 Uiso 1 1 calc R U . . .
C25 C 0.45834(18) 0.6318(2) 0.75135(18) 0.0508(9) Uani 1 1 d . . . . .
H25 H 0.429747 0.616280 0.713350 0.061 Uiso 1 1 calc R U . . .
C26 C 0.64096(19) 0.7075(2) 0.7792(2) 0.0564(9) Uani 1 1 d . . . . .
Cl1 Cl 0.42876(5) 0.68040(7) 0.53105(5) 0.0620(3) Uani 1 1 d . . . A 1
O92 O 0.3983(8) 0.6390(14) 0.5867(7) 0.105(6) Uani 0.414(19) 1 d . . P A 1
O91 O 0.3859(12) 0.6728(15) 0.4724(11) 0.132(9) Uani 0.414(19) 1 d . . P A 1
O93 O 0.4377(18) 0.7617(13) 0.5559(12) 0.223(14) Uani 0.414(19) 1 d . . P A 1
O94 O 0.4893(11) 0.647(3) 0.5134(11) 0.277(17) Uani 0.414(19) 1 d . . P A 1
O81 O 0.4293(9) 0.6019(7) 0.5745(7) 0.130(5) Uani 0.586(19) 1 d . . P A 2
O84 O 0.4935(5) 0.7107(9) 0.5257(7) 0.135(6) Uani 0.586(19) 1 d . . P A 2
O83 O 0.3897(8) 0.7522(11) 0.5536(8) 0.192(7) Uani 0.586(19) 1 d . . P A 2
O82 O 0.4048(9) 0.6624(11) 0.4626(5) 0.107(5) Uani 0.586(19) 1 d . . P A 2
O2W O 0.80830(16) 0.7401(3) 0.8175(2) 0.1291(15) Uani 1 1 d D . . . .
H20A H 0.8228(13) 0.7946(18) 0.808(3) 0.194 Uiso 1 1 d D U . . .
H20B H 0.8339(11) 0.729(4) 0.8550(18) 0.194 Uiso 1 1 d 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
Zn O1 2.038(3) . ?
Zn N3 2.123(3) . ?
Zn N1 2.136(3) . ?
Zn O1W 2.157(3) . ?
Zn N2 2.233(3) . ?
Zn N4 2.267(3) . ?
O1W H12W 0.84(4) . ?
O1W H11W 0.83(4) . ?
O1 C13 1.266(4) . ?
O2 C13 1.257(4) . ?
O3 C26 1.328(4) . ?
O3 H31 1.04(5) . ?
O4 C26 1.208(4) . ?
N1 C1 1.334(4) . ?
N1 C5 1.352(4) . ?
N2 C6 1.278(4) . ?
N2 C7 1.426(4) . ?
N3 C14 1.327(4) . ?
N3 C18 1.355(4) . ?
N4 C19 1.271(4) . ?
N4 C20 1.434(4) . ?
C1 C2 1.383(5) . ?
C1 H1 0.9300 . ?
C2 C3 1.371(5) . ?
C2 H2 0.9300 . ?
C3 C4 1.374(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.383(4) . ?
C4 H4 0.9300 . ?
C5 C6 1.464(4) . ?
C6 H6 0.9300 . ?
C7 C8 1.376(4) . ?
C7 C12 1.388(4) . ?
C8 C9 1.374(4) . ?
C8 H8 0.9300 . ?
C9 C10 1.383(4) . ?
C9 H9 0.9300 . ?
C10 C11 1.384(4) . ?
C10 C13 1.503(4) 2_565 ?
C11 C12 1.390(4) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C14 C15 1.390(5) . ?
C14 H14 0.9300 . ?
C15 C16 1.372(5) . ?
C15 H15 0.9300 . ?
C16 C17 1.383(5) . ?
C16 H16 0.9300 . ?
C17 C18 1.378(4) . ?
C17 H17 0.9300 . ?
C18 C19 1.465(5) . ?
C19 H19 0.9300 . ?
C20 C21 1.389(4) . ?
C20 C25 1.393(5) . ?
C21 C22 1.369(5) . ?
C21 H21 0.9300 . ?
C22 C23 1.390(5) . ?
C22 H22 0.9300 . ?
C23 C24 1.384(5) . ?
C23 C26 1.488(5) . ?
C24 C25 1.380(5) . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?
Cl1 O93 1.316(13) . ?
Cl1 O94 1.323(13) . ?
Cl1 O92 1.345(13) . ?
Cl1 O91 1.379(17) . ?
O2W H20A 0.882(19) . ?
O2W H20B 0.873(19) . ?

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 Zn N3 98.06(11) . . ?
O1 Zn N1 91.70(11) . . ?
N3 Zn N1 165.17(9) . . ?
O1 Zn O1W 96.57(10) . . ?
N3 Zn O1W 91.46(11) . . ?
N1 Zn O1W 98.52(11) . . ?
O1 Zn N2 167.28(9) . . ?
N3 Zn N2 94.63(11) . . ?
N1 Zn N2 75.70(11) . . ?
O1W Zn N2 83.82(10) . . ?
O1 Zn N4 101.58(10) . . ?
N3 Zn N4 76.09(11) . . ?
N1 Zn N4 91.07(11) . . ?
O1W Zn N4 159.19(9) . . ?
N2 Zn N4 80.70(10) . . ?
Zn O1W H12W 94(3) . . ?
Zn O1W H11W 120(3) . . ?
H12W O1W H11W 100(4) . . ?
C13 O1 Zn 123.4(2) . . ?
C26 O3 H31 109(2) . . ?
C1 N1 C5 117.9(3) . . ?
C1 N1 Zn 126.1(2) . . ?
C5 N1 Zn 115.68(19) . . ?
C6 N2 C7 121.4(3) . . ?
C6 N2 Zn 113.2(2) . . ?
C7 N2 Zn 124.27(19) . . ?
C14 N3 C18 117.5(3) . . ?
C14 N3 Zn 126.8(2) . . ?
C18 N3 Zn 115.3(2) . . ?
C19 N4 C20 117.7(3) . . ?
C19 N4 Zn 111.0(2) . . ?
C20 N4 Zn 129.3(2) . . ?
N1 C1 C2 122.8(3) . . ?
N1 C1 H1 118.6 . . ?
C2 C1 H1 118.6 . . ?
C3 C2 C1 119.0(3) . . ?
C3 C2 H2 120.5 . . ?
C1 C2 H2 120.5 . . ?
C2 C3 C4 119.1(3) . . ?
C2 C3 H3 120.4 . . ?
C4 C3 H3 120.4 . . ?
C3 C4 C5 119.1(3) . . ?
C3 C4 H4 120.4 . . ?
C5 C4 H4 120.4 . . ?
N1 C5 C4 122.1(3) . . ?
N1 C5 C6 115.8(3) . . ?
C4 C5 C6 122.1(3) . . ?
N2 C6 C5 119.4(3) . . ?
N2 C6 H6 120.3 . . ?
C5 C6 H6 120.3 . . ?
C8 C7 C12 120.2(3) . . ?
C8 C7 N2 120.4(3) . . ?
C12 C7 N2 118.9(3) . . ?
C9 C8 C7 120.0(3) . . ?
C9 C8 H8 120.0 . . ?
C7 C8 H8 120.0 . . ?
C8 C9 C10 120.8(3) . . ?
C8 C9 H9 119.6 . . ?
C10 C9 H9 119.6 . . ?
C9 C10 C11 119.3(3) . . ?
C9 C10 C13 119.3(3) . 2_565 ?
C11 C10 C13 121.4(3) . 2_565 ?
C10 C11 C12 120.2(3) . . ?
C10 C11 H11 119.9 . . ?
C12 C11 H11 119.9 . . ?
C7 C12 C11 119.4(3) . . ?
C7 C12 H12 120.3 . . ?
C11 C12 H12 120.3 . . ?
O2 C13 O1 125.0(3) . . ?
O2 C13 C10 117.7(3) . 2_564 ?
O1 C13 C10 117.4(3) . 2_564 ?
N3 C14 C15 123.3(3) . . ?
N3 C14 H14 118.4 . . ?
C15 C14 H14 118.4 . . ?
C16 C15 C14 118.3(4) . . ?
C16 C15 H15 120.9 . . ?
C14 C15 H15 120.9 . . ?
C15 C16 C17 119.7(4) . . ?
C15 C16 H16 120.1 . . ?
C17 C16 H16 120.1 . . ?
C18 C17 C16 118.3(4) . . ?
C18 C17 H17 120.9 . . ?
C16 C17 H17 120.9 . . ?
N3 C18 C17 122.9(3) . . ?
N3 C18 C19 115.8(3) . . ?
C17 C18 C19 121.3(3) . . ?
N4 C19 C18 120.8(3) . . ?
N4 C19 H19 119.6 . . ?
C18 C19 H19 119.6 . . ?
C21 C20 C25 119.5(3) . . ?
C21 C20 N4 121.6(3) . . ?
C25 C20 N4 118.8(3) . . ?
C22 C21 C20 120.4(3) . . ?
C22 C21 H21 119.8 . . ?
C20 C21 H21 119.8 . . ?
C21 C22 C23 120.6(3) . . ?
C21 C22 H22 119.7 . . ?
C23 C22 H22 119.7 . . ?
C24 C23 C22 118.9(3) . . ?
C24 C23 C26 119.8(3) . . ?
C22 C23 C26 121.3(3) . . ?
C25 C24 C23 121.0(3) . . ?
C25 C24 H24 119.5 . . ?
C23 C24 H24 119.5 . . ?
C24 C25 C20 119.5(3) . . ?
C24 C25 H25 120.3 . . ?
C20 C25 H25 120.3 . . ?
O4 C26 O3 123.2(4) . . ?
O4 C26 C23 123.8(4) . . ?
O3 C26 C23 112.9(3) . . ?
O93 Cl1 O94 108.9(15) . . ?
O93 Cl1 O92 102.3(13) . . ?
O94 Cl1 O92 114.0(13) . . ?
O93 Cl1 O91 115.8(15) . . ?
O94 Cl1 O91 108.0(13) . . ?
O92 Cl1 O91 107.9(12) . . ?
H20A O2W H20B 98(3) . . ?

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
C5 N1 C1 C2 -1.2(5) . . . . ?
Zn N1 C1 C2 172.0(2) . . . . ?
N1 C1 C2 C3 0.9(5) . . . . ?
C1 C2 C3 C4 0.4(5) . . . . ?
C2 C3 C4 C5 -1.3(5) . . . . ?
C1 N1 C5 C4 0.3(4) . . . . ?
Zn N1 C5 C4 -173.6(2) . . . . ?
C1 N1 C5 C6 178.0(3) . . . . ?
Zn N1 C5 C6 4.1(3) . . . . ?
C3 C4 C5 N1 1.0(5) . . . . ?
C3 C4 C5 C6 -176.6(3) . . . . ?
C7 N2 C6 C5 -171.2(3) . . . . ?
Zn N2 C6 C5 -2.5(4) . . . . ?
N1 C5 C6 N2 -0.9(4) . . . . ?
C4 C5 C6 N2 176.8(3) . . . . ?
C6 N2 C7 C8 50.0(4) . . . . ?
Zn N2 C7 C8 -117.4(3) . . . . ?
C6 N2 C7 C12 -137.6(3) . . . . ?
Zn N2 C7 C12 55.1(4) . . . . ?
C12 C7 C8 C9 0.3(5) . . . . ?
N2 C7 C8 C9 172.7(3) . . . . ?
C7 C8 C9 C10 0.4(5) . . . . ?
C8 C9 C10 C11 0.1(5) . . . . ?
C8 C9 C10 C13 -178.4(3) . . . 2_565 ?
C9 C10 C11 C12 -1.3(5) . . . . ?
C13 C10 C11 C12 177.1(3) 2_565 . . . ?
C8 C7 C12 C11 -1.5(5) . . . . ?
N2 C7 C12 C11 -174.0(3) . . . . ?
C10 C11 C12 C7 2.0(5) . . . . ?
Zn O1 C13 O2 2.2(5) . . . . ?
Zn O1 C13 C10 -176.7(2) . . . 2_564 ?
C18 N3 C14 C15 -1.1(5) . . . . ?
Zn N3 C14 C15 171.7(3) . . . . ?
N3 C14 C15 C16 0.0(6) . . . . ?
C14 C15 C16 C17 0.2(6) . . . . ?
C15 C16 C17 C18 0.7(6) . . . . ?
C14 N3 C18 C17 2.1(5) . . . . ?
Zn N3 C18 C17 -171.5(3) . . . . ?
C14 N3 C18 C19 -179.0(3) . . . . ?
Zn N3 C18 C19 7.4(3) . . . . ?
C16 C17 C18 N3 -1.9(5) . . . . ?
C16 C17 C18 C19 179.3(3) . . . . ?
C20 N4 C19 C18 -173.3(3) . . . . ?
Zn N4 C19 C18 -7.7(4) . . . . ?
N3 C18 C19 N4 0.8(5) . . . . ?
C17 C18 C19 N4 179.7(3) . . . . ?
C19 N4 C20 C21 40.8(4) . . . . ?
Zn N4 C20 C21 -121.8(3) . . . . ?
C19 N4 C20 C25 -141.1(3) . . . . ?
Zn N4 C20 C25 56.4(4) . . . . ?
C25 C20 C21 C22 1.8(5) . . . . ?
N4 C20 C21 C22 180.0(3) . . . . ?
C20 C21 C22 C23 -0.3(5) . . . . ?
C21 C22 C23 C24 -1.3(5) . . . . ?
C21 C22 C23 C26 176.1(3) . . . . ?
C22 C23 C24 C25 1.3(5) . . . . ?
C26 C23 C24 C25 -176.1(3) . . . . ?
C23 C24 C25 C20 0.3(5) . . . . ?
C21 C20 C25 C24 -1.8(5) . . . . ?
N4 C20 C25 C24 180.0(3) . . . . ?
C24 C23 C26 O4 2.4(5) . . . . ?
C22 C23 C26 O4 -174.9(3) . . . . ?
C24 C23 C26 O3 -179.1(3) . . . . ?
C22 C23 C26 O3 3.6(5) . . . . ?

_refine_diff_density_max         0.324
_refine_diff_density_min         -0.335
_refine_diff_density_rms         0.050

# start Validation Reply Form
_vrf_PLAT417_CP1                 
;
PROBLEM: Short Inter D-H..H-D   H20A     ..H31.      2.05 Ang. 
RESPONSE: H20A belongs to a lattice water molecule. 
          This H atom is likely disordered
;
# end Validation Reply Form
####################################################################### 
# 
# 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_CP3
_database_code_depnum_ccdc_archive 'CCDC 2006523'
loop_
_audit_author_name
_audit_author_address
'RUMANA PARVEEN'
;University of Calcutta
India
;
_audit_update_record             
;
2020-05-29 deposited with the CCDC.	2020-09-28 downloaded from the CCDC.
;
_audit_creation_date             2020-05-13
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled 2020.05.07 svn.rd67b107b for OlexSys, GUI svn.r6103)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H21 Cu N4 O5, Cl O4, H2 O'
_chemical_formula_sum            'C26 H23 Cl Cu N4 O10'
_chemical_formula_weight         650.47
_chemical_melting_point          ?
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'
Cu Cu 0.3201 1.2651 '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'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -y-1/2, z-1/2'

_cell_length_a                   19.3664(15)
_cell_length_b                   15.0082(12)
_cell_length_c                   18.5662(13)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5396.4(7)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    250
_cell_measurement_temperature    298
_cell_measurement_theta_max      17.405
_cell_measurement_theta_min      2.433
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.975
_exptl_absorpt_correction_T_max  0.864
_exptl_absorpt_correction_T_min  0.745
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'BRUKER SADABS'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Blue
_exptl_crystal_density_diffrn    1.601
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2664
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1830
_diffrn_reflns_av_unetI/netI     0.0497
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            33565
_diffrn_reflns_point_group_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        17.405
_diffrn_reflns_theta_max         17.405
_diffrn_reflns_theta_min         2.433
_diffrn_ambient_temperature      298
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'BRUKER SMART APEX CCD DIFFRACTOMETER'
_diffrn_measurement_method       'OMEGA-PHI SCAN'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1267
_reflns_number_total             1652
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.584
_refine_diff_density_min         -0.568
_refine_diff_density_rms         0.154
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.207
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     412
_refine_ls_number_reflns         1652
_refine_ls_number_restraints     560
_refine_ls_R_factor_all          0.1034
_refine_ls_R_factor_gt           0.0738
_refine_ls_restrained_S_all      1.040
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1365P)²+48.1851P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1973
_refine_ls_wR_factor_ref         0.2436
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H) groups, All O(H,H) groups
2. Restrained distances
 O92-O93 \\sim O93-O94 \\sim O94-O92
 with sigma of 0.02
 O82-O83 \\sim O83-O84 \\sim O84-O82
 with sigma of 0.02
3. Rigid bond restraints
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
Uanis(C5) \\sim Ueq, Uanis(C7) \\sim Ueq, Uanis(C17) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(O82) \\sim Ueq, Uanis(O83) \\sim Ueq, Uanis(O84) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
5. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Sof(O82)=Sof(O83)=Sof(O84)=1-FVAR(1)
 Sof(O92)=Sof(O93)=Sof(O94)=FVAR(1)
7.a Free rotating group:
 O2W(H2WA,H2WB)
7.b Rotating group:
 O1W(H1WA,H1WB)
7.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3A), C4(H4), C6(H6), C8(H8), C9(H9), C11(H11), C12(H12),
 C14(H14), C15(H15), C16(H16), C17(H17), C19(H19), C21(H21), C22(H22), C24(H24),
  C25(H25)
7.d Idealised tetrahedral OH refined as rotating group:
 O3(H3)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
Cu Cu 0.30854(10) 0.48236(14) 0.80562(10) 0.0430(11) Uani 1 1 d . U . . .
N1 N 0.3974(6) 0.4284(7) 0.7547(7) 0.034(3) Uani 1 1 d . U . . .
N2 N 0.3680(6) 0.4319(8) 0.8955(6) 0.035(3) Uani 1 1 d . U . . .
N3 N 0.2316(6) 0.5512(8) 0.8682(7) 0.038(3) Uani 1 1 d . U . . .
N4 N 0.3613(7) 0.6057(8) 0.8337(7) 0.042(3) Uani 1 1 d . U . . .
O1W O 0.2522(5) 0.3627(7) 0.8161(5) 0.040(3) Uani 1 1 d . U . . .
H1WA H 0.218893 0.362961 0.786212 0.060 Uiso 1 1 d R U . . .
H1WB H 0.277342 0.319272 0.802836 0.060 Uiso 1 1 d R U . . .
O1 O 0.2651(6) 0.5148(7) 0.7083(5) 0.042(3) Uani 1 1 d . U . . .
O2 O 0.1734(6) 0.4264(8) 0.7136(5) 0.057(4) Uani 1 1 d . U . . .
O3 O 0.6746(6) 0.7243(10) 0.8379(7) 0.074(4) Uani 1 1 d . U . . .
H3 H 0.715844 0.725177 0.827710 0.111 Uiso 1 1 calc R U . . .
O4 O 0.6619(6) 0.7170(8) 0.7200(7) 0.070(4) Uani 1 1 d . U . . .
C1 C 0.4133(8) 0.4295(10) 0.6855(9) 0.040(4) Uani 1 1 d . U . . .
H1 H 0.380341 0.450083 0.653030 0.048 Uiso 1 1 calc R U . . .
C2 C 0.4741(9) 0.4024(11) 0.6598(10) 0.051(5) Uani 1 1 d . U . . .
H2 H 0.482574 0.404820 0.610496 0.061 Uiso 1 1 calc R U . . .
C3 C 0.5238(9) 0.3715(12) 0.7047(9) 0.051(5) Uani 1 1 d . U . . .
H3A H 0.566638 0.354300 0.686980 0.061 Uiso 1 1 calc R U . . .
C4 C 0.5096(8) 0.3663(11) 0.7761(9) 0.047(4) Uani 1 1 d . U . . .
H4 H 0.542153 0.343614 0.808076 0.056 Uiso 1 1 calc R U . . .
C5 C 0.4454(8) 0.3955(10) 0.8008(8) 0.036(4) Uani 1 1 d . U . . .
C6 C 0.4254(8) 0.3986(10) 0.8757(8) 0.035(4) Uani 1 1 d . U . . .
H6 H 0.455172 0.375683 0.910329 0.042 Uiso 1 1 calc R U . . .
C7 C 0.3515(8) 0.4465(10) 0.9687(8) 0.034(4) Uani 1 1 d . U . . .
C8 C 0.2859(8) 0.4230(10) 0.9938(8) 0.036(4) Uani 1 1 d . U . . .
H8 H 0.254952 0.394127 0.963446 0.043 Uiso 1 1 calc R U . . .
C9 C 0.2678(9) 0.4422(11) 1.0622(8) 0.042(4) Uani 1 1 d . U . . .
H9 H 0.225302 0.422620 1.079511 0.050 Uiso 1 1 calc R U . . .
C10 C 0.3111(8) 0.4907(10) 1.1078(8) 0.033(4) Uani 1 1 d . U . . .
C11 C 0.3742(9) 0.5148(11) 1.0821(9) 0.048(5) Uani 1 1 d . U . . .
H11 H 0.404096 0.546858 1.111537 0.058 Uiso 1 1 calc R U . . .
C12 C 0.3947(8) 0.4928(11) 1.0135(8) 0.044(5) Uani 1 1 d . U . . .
H12 H 0.438289 0.509542 0.997359 0.053 Uiso 1 1 calc R U . . .
C13 C 0.2104(9) 0.4821(12) 0.6819(10) 0.041(4) Uani 1 1 d . U . . .
C14 C 0.1692(9) 0.5255(12) 0.8866(10) 0.054(5) Uani 1 1 d . U . . .
H14 H 0.151661 0.474418 0.864914 0.065 Uiso 1 1 calc R U . . .
C15 C 0.1288(9) 0.5679(13) 0.9345(11) 0.068(6) Uani 1 1 d . U . . .
H15 H 0.084367 0.547683 0.944151 0.082 Uiso 1 1 calc R U . . .
C16 C 0.1550(10) 0.6424(14) 0.9692(11) 0.081(6) Uani 1 1 d . U . . .
H16 H 0.128730 0.672304 1.003468 0.097 Uiso 1 1 calc R U . . .
C17 C 0.2193(9) 0.6710(12) 0.9527(10) 0.057(5) Uani 1 1 d . U . . .
H17 H 0.237891 0.720479 0.975905 0.069 Uiso 1 1 calc R U . . .
C18 C 0.2574(9) 0.6257(11) 0.9007(9) 0.046(4) Uani 1 1 d . U . . .
C19 C 0.3269(9) 0.6524(12) 0.8799(9) 0.052(5) Uani 1 1 d . U . . .
H19 H 0.346578 0.703227 0.899884 0.062 Uiso 1 1 calc R U . . .
C20 C 0.4326(8) 0.6321(11) 0.8202(9) 0.042(4) Uani 1 1 d . U . . .
C21 C 0.4572(9) 0.6294(10) 0.7505(9) 0.045(4) Uani 1 1 d . U . . .
H21 H 0.429159 0.611551 0.712507 0.055 Uiso 1 1 calc R U . . .
C22 C 0.5251(9) 0.6542(10) 0.7391(10) 0.048(4) Uani 1 1 d . U . . .
H22 H 0.542296 0.655850 0.692345 0.058 Uiso 1 1 calc R U . . .
C23 C 0.5670(9) 0.6762(10) 0.7944(9) 0.045(4) Uani 1 1 d . U . . .
C24 C 0.5422(9) 0.6746(11) 0.8634(10) 0.052(5) Uani 1 1 d . U . . .
H24 H 0.571543 0.687981 0.901538 0.062 Uiso 1 1 calc R U . . .
C25 C 0.4742(9) 0.6535(11) 0.8770(9) 0.052(5) Uani 1 1 d . U . . .
H25 H 0.457017 0.653880 0.923828 0.062 Uiso 1 1 calc R U . . .
C26 C 0.6386(10) 0.7063(11) 0.7801(12) 0.049(5) Uani 1 1 d . U . . .
Cl1 Cl 0.4277(2) 0.6817(4) 0.5312(3) 0.0608(17) Uani 1 1 d . U . . .
O91 O 0.3952(9) 0.6678(11) 0.4659(9) 0.119(5) Uani 1 1 d . U . . .
O92 O 0.4344(17) 0.602(2) 0.5664(19) 0.098(7) Uani 0.487(17) 1 d D U P . .
O93 O 0.4892(14) 0.731(2) 0.5325(19) 0.109(8) Uani 0.487(17) 1 d D U P . .
O94 O 0.3732(18) 0.732(2) 0.552(2) 0.127(8) Uani 0.487(17) 1 d D U P . .
O82 O 0.4000(17) 0.633(2) 0.5869(17) 0.103(7) Uani 0.513(17) 1 d D U P . .
O83 O 0.4908(15) 0.667(2) 0.5164(16) 0.098(6) Uani 0.513(17) 1 d D U P . .
O84 O 0.4202(18) 0.775(2) 0.5551(17) 0.112(7) Uani 0.513(17) 1 d D U P . .
O2W O 0.8072(8) 0.7431(14) 0.8187(9) 0.124(7) Uani 1 1 d G . . . .
H2WA H 0.805791 0.731719 0.863543 0.185 Uiso 1 1 d G U . . .
H2WB H 0.796026 0.797696 0.815679 0.185 Uiso 1 1 d G 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
Cu N1 2.124(12) . ?
Cu N2 2.164(12) . ?
Cu N3 2.154(12) . ?
Cu N4 2.179(13) . ?
Cu O1W 2.111(10) . ?
Cu O1 2.052(10) . ?
N1 C1 1.322(18) . ?
N1 C5 1.355(18) . ?
N2 C6 1.272(17) . ?
N2 C7 1.414(18) . ?
N3 C14 1.315(19) . ?
N3 C18 1.365(19) . ?
N4 C19 1.292(18) . ?
N4 C20 1.46(2) . ?
O1W H1WA 0.8497 . ?
O1W H1WB 0.8498 . ?
O1 C13 1.265(19) . ?
O2 C13 1.248(19) . ?
O3 H3 0.8200 . ?
O3 C26 1.31(2) . ?
O4 C26 1.21(2) . ?
C1 H1 0.9300 . ?
C1 C2 1.34(2) . ?
C2 H2 0.9300 . ?
C2 C3 1.35(2) . ?
C3 H3A 0.9300 . ?
C3 C4 1.36(2) . ?
C4 H4 0.9300 . ?
C4 C5 1.40(2) . ?
C5 C6 1.45(2) . ?
C6 H6 0.9300 . ?
C7 C8 1.40(2) . ?
C7 C12 1.37(2) . ?
C8 H8 0.9300 . ?
C8 C9 1.35(2) . ?
C9 H9 0.9300 . ?
C9 C10 1.40(2) . ?
C10 C11 1.36(2) . ?
C10 C13 1.50(2) 2_565 ?
C11 H11 0.9300 . ?
C11 C12 1.37(2) . ?
C12 H12 0.9300 . ?
C14 H14 0.9300 . ?
C14 C15 1.34(2) . ?
C15 H15 0.9300 . ?
C15 C16 1.39(3) . ?
C16 H16 0.9300 . ?
C16 C17 1.35(2) . ?
C17 H17 0.9300 . ?
C17 C18 1.39(2) . ?
C18 C19 1.46(2) . ?
C19 H19 0.9300 . ?
C20 C21 1.38(2) . ?
C20 C25 1.37(2) . ?
C21 H21 0.9300 . ?
C21 C22 1.38(2) . ?
C22 H22 0.9300 . ?
C22 C23 1.35(2) . ?
C23 C24 1.37(2) . ?
C23 C26 1.48(3) . ?
C24 H24 0.9300 . ?
C24 C25 1.38(2) . ?
C25 H25 0.9300 . ?
Cl1 O91 1.381(15) . ?
Cl1 O92 1.37(3) . ?
Cl1 O93 1.41(3) . ?
Cl1 O94 1.35(3) . ?
Cl1 O82 1.38(3) . ?
Cl1 O83 1.27(3) . ?
Cl1 O84 1.47(3) . ?
O92 O82 0.89(3) . ?
O92 O83 1.73(4) . ?
O93 O83 1.01(3) . ?
O93 O84 1.54(3) . ?
O94 O82 1.71(4) . ?
O94 O84 1.11(4) . ?
O2W H2WA 0.8501 . ?
O2W H2WB 0.8493 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Cu N2 77.2(5) . . ?
N1 Cu N3 169.6(5) . . ?
N1 Cu N4 92.9(5) . . ?
N2 Cu N4 82.1(5) . . ?
N3 Cu N2 96.9(5) . . ?
N3 Cu N4 77.7(5) . . ?
O1W Cu N1 97.8(4) . . ?
O1W Cu N2 84.6(4) . . ?
O1W Cu N3 90.1(5) . . ?
O1W Cu N4 160.7(4) . . ?
O1 Cu N1 91.8(4) . . ?
O1 Cu N2 168.6(5) . . ?
O1 Cu N3 94.4(4) . . ?
O1 Cu N4 101.6(5) . . ?
O1 Cu O1W 94.0(4) . . ?
C1 N1 Cu 128.0(11) . . ?
C1 N1 C5 117.3(13) . . ?
C5 N1 Cu 114.5(10) . . ?
C6 N2 Cu 112.3(10) . . ?
C6 N2 C7 122.5(13) . . ?
C7 N2 Cu 124.5(10) . . ?
C14 N3 Cu 129.5(12) . . ?
C14 N3 C18 117.5(14) . . ?
C18 N3 Cu 112.3(10) . . ?
C19 N4 Cu 112.2(11) . . ?
C19 N4 C20 117.1(14) . . ?
C20 N4 Cu 129.3(10) . . ?
Cu O1W H1WA 109.1 . . ?
Cu O1W H1WB 109.2 . . ?
H1WA O1W H1WB 104.5 . . ?
C13 O1 Cu 126.3(11) . . ?
C26 O3 H3 109.5 . . ?
N1 C1 H1 118.4 . . ?
N1 C1 C2 123.3(16) . . ?
C2 C1 H1 118.4 . . ?
C1 C2 H2 119.7 . . ?
C1 C2 C3 120.7(17) . . ?
C3 C2 H2 119.7 . . ?
C2 C3 H3A 120.7 . . ?
C2 C3 C4 118.6(17) . . ?
C4 C3 H3A 120.7 . . ?
C3 C4 H4 120.6 . . ?
C3 C4 C5 118.8(17) . . ?
C5 C4 H4 120.6 . . ?
N1 C5 C4 121.2(14) . . ?
N1 C5 C6 114.3(14) . . ?
C4 C5 C6 124.4(15) . . ?
N2 C6 C5 121.7(15) . . ?
N2 C6 H6 119.2 . . ?
C5 C6 H6 119.2 . . ?
C8 C7 N2 119.1(14) . . ?
C12 C7 N2 121.6(14) . . ?
C12 C7 C8 118.8(14) . . ?
C7 C8 H8 120.1 . . ?
C9 C8 C7 119.8(15) . . ?
C9 C8 H8 120.1 . . ?
C8 C9 H9 119.2 . . ?
C8 C9 C10 121.6(16) . . ?
C10 C9 H9 119.2 . . ?
C9 C10 C13 122.1(15) . 2_565 ?
C11 C10 C9 117.8(15) . . ?
C11 C10 C13 120.0(15) . 2_565 ?
C10 C11 H11 119.3 . . ?
C10 C11 C12 121.3(16) . . ?
C12 C11 H11 119.3 . . ?
C7 C12 C11 120.5(16) . . ?
C7 C12 H12 119.7 . . ?
C11 C12 H12 119.7 . . ?
O1 C13 C10 118.9(16) . 2_564 ?
O2 C13 O1 123.9(17) . . ?
O2 C13 C10 117.2(16) . 2_564 ?
N3 C14 H14 117.7 . . ?
N3 C14 C15 124.6(18) . . ?
C15 C14 H14 117.7 . . ?
C14 C15 H15 120.8 . . ?
C14 C15 C16 118.4(18) . . ?
C16 C15 H15 120.8 . . ?
C15 C16 H16 120.4 . . ?
C17 C16 C15 119.2(19) . . ?
C17 C16 H16 120.4 . . ?
C16 C17 H17 120.4 . . ?
C16 C17 C18 119.3(18) . . ?
C18 C17 H17 120.4 . . ?
N3 C18 C17 120.9(15) . . ?
N3 C18 C19 116.4(15) . . ?
C17 C18 C19 122.6(16) . . ?
N4 C19 C18 120.3(16) . . ?
N4 C19 H19 119.9 . . ?
C18 C19 H19 119.9 . . ?
C21 C20 N4 118.8(15) . . ?
C25 C20 N4 119.3(15) . . ?
C25 C20 C21 121.8(16) . . ?
C20 C21 H21 121.2 . . ?
C20 C21 C22 117.7(16) . . ?
C22 C21 H21 121.2 . . ?
C21 C22 H22 119.3 . . ?
C23 C22 C21 121.4(17) . . ?
C23 C22 H22 119.3 . . ?
C22 C23 C24 119.8(17) . . ?
C22 C23 C26 120.0(17) . . ?
C24 C23 C26 120.2(17) . . ?
C23 C24 H24 119.6 . . ?
C23 C24 C25 120.8(17) . . ?
C25 C24 H24 119.6 . . ?
C20 C25 C24 118.4(16) . . ?
C20 C25 H25 120.8 . . ?
C24 C25 H25 120.8 . . ?
O3 C26 C23 114.5(18) . . ?
O4 C26 O3 121.9(19) . . ?
O4 C26 C23 123.6(19) . . ?
O91 Cl1 O93 118.8(16) . . ?
O91 Cl1 O84 111.2(15) . . ?
O92 Cl1 O91 109.3(16) . . ?
O92 Cl1 O93 112.0(16) . . ?
O92 Cl1 O82 37.9(15) . . ?
O92 Cl1 O84 133.9(19) . . ?
O93 Cl1 O84 64.8(15) . . ?
O94 Cl1 O91 89(2) . . ?
O94 Cl1 O92 115.2(17) . . ?
O94 Cl1 O93 111.0(16) . . ?
O94 Cl1 O82 77.4(18) . . ?
O94 Cl1 O84 46.2(15) . . ?
O82 Cl1 O91 113.6(16) . . ?
O82 Cl1 O93 127(2) . . ?
O82 Cl1 O84 104.0(14) . . ?
O83 Cl1 O91 102.9(17) . . ?
O83 Cl1 O92 81.9(17) . . ?
O83 Cl1 O93 44.2(14) . . ?
O83 Cl1 O94 155.2(18) . . ?
O83 Cl1 O82 116.2(17) . . ?
O83 Cl1 O84 109.0(15) . . ?
Cl1 O92 O83 46.7(13) . . ?
O82 O92 Cl1 72(3) . . ?
O82 O92 O83 114(4) . . ?
Cl1 O93 O84 59.7(16) . . ?
O83 O93 Cl1 61(2) . . ?
O83 O93 O84 121(3) . . ?
Cl1 O94 O82 52.0(14) . . ?
O84 O94 Cl1 72(2) . . ?
O84 O94 O82 104(3) . . ?
Cl1 O82 O94 50.6(15) . . ?
O92 O82 Cl1 70(3) . . ?
O92 O82 O94 121(4) . . ?
Cl1 O83 O92 51.4(14) . . ?
O93 O83 Cl1 75(2) . . ?
O93 O83 O92 111(3) . . ?
Cl1 O84 O93 55.5(14) . . ?
O94 O84 Cl1 61(2) . . ?
O94 O84 O93 117(3) . . ?
H2WA O2W H2WB 104.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O1W H1WA O2 0.85 1.87 2.619(14) 146.1 . yes
O1W H1WB O4 0.85 1.98 2.827(16) 175.5 4_646 yes
O3 H3 O2W 0.82 1.80 2.607(19) 169.0 . yes
O2W H2WA O94 0.85 2.04 2.73(4) 137.0 6_657 yes
O2W H2WB O2 0.85 2.09 2.84(2) 146.7 4_656 yes

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
Cu N1 C1 C2 172.2(12) . . . . ?
Cu N1 C5 C4 -173.3(11) . . . . ?
Cu N1 C5 C6 3.4(16) . . . . ?
Cu N2 C6 C5 -0.8(18) . . . . ?
Cu N2 C7 C8 55.0(18) . . . . ?
Cu N2 C7 C12 -117.0(14) . . . . ?
Cu N3 C14 C15 169.8(14) . . . . ?
Cu N3 C18 C17 -169.3(12) . . . . ?
Cu N3 C18 C19 8.5(17) . . . . ?
Cu N4 C19 C18 -7.0(19) . . . . ?
Cu N4 C20 C21 54.7(19) . . . . ?
Cu N4 C20 C25 -121.4(14) . . . . ?
Cu O1 C13 O2 3(2) . . . . ?
Cu O1 C13 C10 -175.9(10) . . . 2_564 ?
N1 C1 C2 C3 0(3) . . . . ?
N1 C5 C6 N2 -2(2) . . . . ?
N2 C7 C8 C9 -175.4(14) . . . . ?
N2 C7 C12 C11 172.7(15) . . . . ?
N3 C14 C15 C16 -2(3) . . . . ?
N3 C18 C19 N4 -1(2) . . . . ?
N4 C20 C21 C22 -179.6(14) . . . . ?
N4 C20 C25 C24 177.3(14) . . . . ?
C1 N1 C5 C4 2(2) . . . . ?
C1 N1 C5 C6 178.4(13) . . . . ?
C1 C2 C3 C4 2(3) . . . . ?
C2 C3 C4 C5 -2(2) . . . . ?
C3 C4 C5 N1 0(2) . . . . ?
C3 C4 C5 C6 -176.1(15) . . . . ?
C4 C5 C6 N2 174.8(14) . . . . ?
C5 N1 C1 C2 -2(2) . . . . ?
C6 N2 C7 C8 -135.8(15) . . . . ?
C6 N2 C7 C12 52(2) . . . . ?
C7 N2 C6 C5 -171.2(14) . . . . ?
C7 C8 C9 C10 4(2) . . . . ?
C8 C7 C12 C11 1(2) . . . . ?
C8 C9 C10 C11 -3(2) . . . . ?
C8 C9 C10 C13 175.6(15) . . . 2_565 ?
C9 C10 C11 C12 0(2) . . . . ?
C10 C11 C12 C7 1(2) . . . . ?
C12 C7 C8 C9 -3(2) . . . . ?
C13 C10 C11 C12 -178.3(15) 2_565 . . . ?
C14 N3 C18 C17 2(2) . . . . ?
C14 N3 C18 C19 179.5(14) . . . . ?
C14 C15 C16 C17 1(3) . . . . ?
C15 C16 C17 C18 1(3) . . . . ?
C16 C17 C18 N3 -2(3) . . . . ?
C16 C17 C18 C19 180.0(17) . . . . ?
C17 C18 C19 N4 176.8(15) . . . . ?
C18 N3 C14 C15 1(2) . . . . ?
C19 N4 C20 C21 -139.9(16) . . . . ?
C19 N4 C20 C25 44(2) . . . . ?
C20 N4 C19 C18 -174.9(14) . . . . ?
C20 C21 C22 C23 3(2) . . . . ?
C21 C20 C25 C24 1(2) . . . . ?
C21 C22 C23 C24 0(2) . . . . ?
C21 C22 C23 C26 -177.3(14) . . . . ?
C22 C23 C24 C25 -2(2) . . . . ?
C22 C23 C26 O3 -179.0(15) . . . . ?
C22 C23 C26 O4 4(3) . . . . ?
C23 C24 C25 C20 2(3) . . . . ?
C24 C23 C26 O3 4(2) . . . . ?
C24 C23 C26 O4 -173.0(17) . . . . ?
C25 C20 C21 C22 -4(2) . . . . ?
C26 C23 C24 C25 174.9(15) . . . . ?
Cl1 O92 O82 O94 5(4) . . . . ?
Cl1 O92 O83 O93 48(3) . . . . ?
Cl1 O93 O83 O92 -37(2) . . . . ?
Cl1 O93 O84 O94 -1(4) . . . . ?
Cl1 O94 O82 O92 -6(4) . . . . ?
Cl1 O94 O84 O93 1(3) . . . . ?
O91 Cl1 O92 O82 -104(3) . . . . ?
O91 Cl1 O92 O83 100.9(17) . . . . ?
O91 Cl1 O93 O83 -78(3) . . . . ?
O91 Cl1 O93 O84 101.4(19) . . . . ?
O91 Cl1 O94 O82 114.5(16) . . . . ?
O91 Cl1 O94 O84 -122(3) . . . . ?
O91 Cl1 O82 O92 92(4) . . . . ?
O91 Cl1 O82 O94 -83.0(19) . . . . ?
O91 Cl1 O83 O92 -108.1(17) . . . . ?
O91 Cl1 O83 O93 118(3) . . . . ?
O91 Cl1 O84 O93 -112.9(19) . . . . ?
O91 Cl1 O84 O94 66(3) . . . . ?
O92 Cl1 O93 O83 51(3) . . . . ?
O92 Cl1 O93 O84 -130(2) . . . . ?
O92 Cl1 O94 O82 4(3) . . . . ?
O92 Cl1 O94 O84 128(3) . . . . ?
O92 Cl1 O82 O94 -175(4) . . . . ?
O92 Cl1 O83 O93 -134(3) . . . . ?
O92 Cl1 O84 O93 97(2) . . . . ?
O92 Cl1 O84 O94 -84(3) . . . . ?
O93 Cl1 O92 O82 122(3) . . . . ?
O93 Cl1 O92 O83 -33(2) . . . . ?
O93 Cl1 O94 O82 -125(2) . . . . ?
O93 Cl1 O94 O84 -1(4) . . . . ?
O93 Cl1 O82 O92 -78(4) . . . . ?
O93 Cl1 O82 O94 107(2) . . . . ?
O93 Cl1 O83 O92 134(3) . . . . ?
O93 Cl1 O84 O94 179(4) . . . . ?
O94 Cl1 O92 O82 -6(4) . . . . ?
O94 Cl1 O92 O83 -161(2) . . . . ?
O94 Cl1 O93 O83 -179(3) . . . . ?
O94 Cl1 O93 O84 1(3) . . . . ?
O94 Cl1 O82 O92 175(4) . . . . ?
O94 Cl1 O83 O92 136(5) . . . . ?
O94 Cl1 O83 O93 2(6) . . . . ?
O94 Cl1 O84 O93 -179(4) . . . . ?
O82 Cl1 O92 O83 -155(4) . . . . ?
O82 Cl1 O93 O83 91(3) . . . . ?
O82 Cl1 O93 O84 -89(2) . . . . ?
O82 Cl1 O94 O84 124(3) . . . . ?
O82 Cl1 O83 O92 17(2) . . . . ?
O82 Cl1 O83 O93 -117(3) . . . . ?
O82 Cl1 O84 O93 124(2) . . . . ?
O82 Cl1 O84 O94 -57(3) . . . . ?
O82 O92 O83 Cl1 -26(4) . . . . ?
O82 O92 O83 O93 23(6) . . . . ?
O82 O94 O84 Cl1 42.2(18) . . . . ?
O82 O94 O84 O93 43(4) . . . . ?
O83 Cl1 O92 O82 155(4) . . . . ?
O83 Cl1 O93 O84 180(4) . . . . ?
O83 Cl1 O94 O82 -126(5) . . . . ?
O83 Cl1 O94 O84 -2(7) . . . . ?
O83 Cl1 O82 O92 -27(4) . . . . ?
O83 Cl1 O82 O94 158(2) . . . . ?
O83 Cl1 O84 O93 0(3) . . . . ?
O83 Cl1 O84 O94 179(3) . . . . ?
O83 O92 O82 Cl1 20(3) . . . . ?
O83 O92 O82 O94 24(6) . . . . ?
O83 O93 O84 Cl1 0(4) . . . . ?
O83 O93 O84 O94 -1(6) . . . . ?
O84 Cl1 O92 O82 47(4) . . . . ?
O84 Cl1 O92 O83 -109(2) . . . . ?
O84 Cl1 O93 O83 -180(4) . . . . ?
O84 Cl1 O94 O82 -124(3) . . . . ?
O84 Cl1 O82 O92 -147(3) . . . . ?
O84 Cl1 O82 O94 38(2) . . . . ?
O84 Cl1 O83 O92 134(2) . . . . ?
O84 Cl1 O83 O93 0(3) . . . . ?
O84 O93 O83 Cl1 0(4) . . . . ?
O84 O93 O83 O92 -37(5) . . . . ?
O84 O94 O82 Cl1 -54(3) . . . . ?
O84 O94 O82 O92 -60(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
# start Validation Reply Form
_vrf_RINTA01_CP3                 
;
PROBLEM: The value of Rint is greater than 0.18
RESPONSE: The crystal was weakly diffracted.
This problem was not improve even after recrystallisation and fresh data
collection.
;
_vrf_THETM01_CP3                 
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.55
RESPONSE: The crystal was poorly diffracting at higher Bragg angles
and the problem could not be resolved even after collecting
fresh data set on variuos crystals.
;
_vrf_PLAT020_CP3                 
;
PROBLEM: The Value of Rint is Greater Than 0.12 .........      0.183  Report
RESPONSE: The crystal was poorly diffracting at higher Bragg angles.
This problem was not improve even after recrystallisation and fresh data
collection.
;
_vrf_PLAT341_CP3                 
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.0.02167 Ang.  
RESPONSE: The crystal was poorly diffracting at higher Bragg angles.
The situation did not improve even after recrystallisation and fresh
data collection.
;
_vrf_PLAT417_CP3                 
;
PROBLEM: Short Inter D-H..H-D       H2WA     ..H3       .       1.87 Ang.  
RESPONSE: This problem may be arises due to the slight disorder 
associated with the water molecule.
;
_vrf_PLAT088_CP3                 
;
PROBLEM:  Poor Data / Parameter Ratio ....................       4.09 Note   
RESPONSE: The crystal was poorly diffracting at higher Bragg angles
and the problem could not be resolved even after collecting
fresh data set on variuos crystals.
;
# end Validation Reply Form
####################################################################### 
# 
# 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_CP2
_database_code_depnum_ccdc_archive 'CCDC 2006522'
loop_
_audit_author_name
_audit_author_address
'RUMANA PARVEEN'
;University of Calcutta
India
;
_audit_update_record             
;
2020-05-29 deposited with the CCDC.	2020-09-28 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT417_CP2                 
;
PROBLEM: Short Inter D-H..H-D       H12A     ..H20W     .       2.04 Ang.
RESPONSE: H20w belongs to a lattice water molecule. 
          This H atom is likely disordered
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C26 H21 Mn N4 O5, Cl O4 H2 O'
_chemical_formula_sum            'C26 H23 Cl Mn N4 O10'
_chemical_formula_weight         641.87

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'
Cl Cl 0.1484 0.1585 '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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 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, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -y-1/2, z-1/2'

_cell_length_a                   19.467(6)
_cell_length_b                   14.876(3)
_cell_length_c                   18.738(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5426(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    6141
_cell_measurement_theta_min      2.81
_cell_measurement_theta_max      25.67


_exptl_crystal_description       block
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.571
_exptl_crystal_F_000             2632
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.390
_exptl_crystal_size_mid          0.280
_exptl_crystal_size_min          0.230
_exptl_absorpt_coefficient_mu    0.651
_shelx_estimated_absorpt_T_min   0.785
_shelx_estimated_absorpt_T_max   0.865
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.626
_exptl_absorpt_correction_T_max  0.723
_exptl_absorpt_process_details   'BRUKER SADABS'

_exptl_absorpt_special_details   
'Bruker (2001). Sadabs. Bruker AXS Inc., Madison, Wisconsin, USA'

_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'BRUKER SMART APEX CCD DIFFRACTOMETER'
_diffrn_measurement_method       'OMEGA-PHI SCAN'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            84755
_diffrn_reflns_av_unetI/netI     0.0117
_diffrn_reflns_av_R_equivalents  0.0307
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.727
_diffrn_reflns_theta_max         26.399
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             5554
_reflns_number_gt                4562
_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 SMART'
_computing_cell_refinement       'BRUKER SMART'
_computing_data_reduction        'BRUKER SAINT'
_computing_structure_solution    'SHELX97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Ortep3 for Windows (Farrugia, 1997)'
_computing_publication_material  'Wingx 2018.3 (Farrugia, 2012)'

_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)+(0.0638P)²+3.9300P] 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         5554
_refine_ls_number_parameters     394
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0521
_refine_ls_R_factor_gt           0.0411
_refine_ls_wR_factor_ref         0.1252
_refine_ls_wR_factor_gt          0.1144
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_restrained_S_all      1.053
_refine_ls_shift/su_max          0.003
_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
Mn Mn 0.30404(2) 0.48027(2) 0.79671(2) 0.03772(12) Uani 1 1 d . . . . .
O1W O 0.24752(10) 0.35221(14) 0.80985(11) 0.0530(4) Uani 1 1 d . . . . .
H12A H 0.219(2) 0.359(3) 0.777(2) 0.079 Uiso 1 1 d . U . . .
H11A H 0.270(2) 0.312(3) 0.799(2) 0.079 Uiso 1 1 d . U . . .
O1 O 0.27115(12) 0.52113(17) 0.69572(10) 0.0714(6) Uani 1 1 d . . . . .
O2 O 0.17746(14) 0.4370(2) 0.70743(12) 0.0947(9) Uani 1 1 d . . . . .
O3 O 0.67342(10) 0.72883(17) 0.84020(12) 0.0725(6) Uani 1 1 d D . . . .
H31 H 0.7192(11) 0.739(3) 0.831(2) 0.109 Uiso 1 1 d D U . . .
O4 O 0.66216(11) 0.71213(15) 0.72268(12) 0.0675(6) Uani 1 1 d . . . . .
N1 N 0.40235(10) 0.42480(13) 0.75080(10) 0.0413(4) Uani 1 1 d . . . . .
N2 N 0.36906(10) 0.42487(13) 0.89054(9) 0.0389(4) Uani 1 1 d . . . . .
N3 N 0.23135(10) 0.55456(13) 0.86766(11) 0.0422(4) Uani 1 1 d . . . . .
N4 N 0.36142(10) 0.60923(13) 0.83600(11) 0.0420(4) Uani 1 1 d . . . . .
C1 C 0.42045(15) 0.42766(18) 0.68226(14) 0.0523(6) Uani 1 1 d . . . . .
H1 H 0.388420 0.447537 0.648983 0.063 Uiso 1 1 calc R U . . .
C2 C 0.48459(16) 0.4024(2) 0.65864(16) 0.0632(8) Uani 1 1 d . . . . .
H2 H 0.495404 0.405339 0.610356 0.076 Uiso 1 1 calc R U . . .
C3 C 0.53204(15) 0.3731(2) 0.70672(17) 0.0621(8) Uani 1 1 d . . . . .
H3 H 0.575664 0.356131 0.691631 0.075 Uiso 1 1 calc R U . . .
C4 C 0.51476(13) 0.36893(18) 0.77789(16) 0.0536(6) Uani 1 1 d . . . . .
H4 H 0.546284 0.348738 0.811557 0.064 Uiso 1 1 calc R U . . .
C5 C 0.44938(12) 0.39542(16) 0.79830(13) 0.0419(5) Uani 1 1 d . . . . .
C6 C 0.42853(12) 0.39680(17) 0.87346(13) 0.0452(5) Uani 1 1 d . . . . .
H6 H 0.458756 0.377180 0.908604 0.054 Uiso 1 1 calc R U . . .
C7 C 0.35049(12) 0.43874(15) 0.96294(11) 0.0398(5) Uani 1 1 d . . . . .
C8 C 0.39380(13) 0.48506(19) 1.00846(13) 0.0505(6) Uani 1 1 d . . . . .
H8 H 0.437568 0.501537 0.993482 0.061 Uiso 1 1 calc R U . . .
C9 C 0.37161(15) 0.5066(2) 1.07619(14) 0.0576(7) Uani 1 1 d . . . . .
H9 H 0.400757 0.537980 1.106640 0.069 Uiso 1 1 calc R U . . .
C10 C 0.30732(13) 0.48274(19) 1.09954(13) 0.0496(6) Uani 1 1 d . . . . .
C11 C 0.26424(13) 0.43644(18) 1.05375(13) 0.0496(6) Uani 1 1 d . . . . .
H11 H 0.220707 0.419543 1.069182 0.060 Uiso 1 1 calc R U . . .
C12 C 0.28508(13) 0.41507(17) 0.98551(12) 0.0445(5) Uani 1 1 d . . . . .
H12 H 0.255457 0.384955 0.954786 0.053 Uiso 1 1 calc R U . . .
C13 C 0.21490(17) 0.4894(2) 0.67317(15) 0.0625(8) Uani 1 1 d . . . . .
C14 C 0.16768(14) 0.5304(2) 0.88356(16) 0.0568(7) Uani 1 1 d . . . . .
H14 H 0.148180 0.482747 0.858680 0.068 Uiso 1 1 calc R U . . .
C15 C 0.12884(15) 0.5727(2) 0.93535(19) 0.0705(9) Uani 1 1 d . . . . .
H15 H 0.084286 0.553740 0.945015 0.085 Uiso 1 1 calc R U . . .
C16 C 0.15687(17) 0.6425(2) 0.9719(2) 0.0770(10) Uani 1 1 d . . . . .
H16 H 0.131688 0.671858 1.007065 0.092 Uiso 1 1 calc R U . . .
C17 C 0.22347(16) 0.6697(2) 0.95631(18) 0.0654(8) Uani 1 1 d . . . . .
H17 H 0.243906 0.716793 0.981088 0.079 Uiso 1 1 calc R U . . .
C18 C 0.25835(13) 0.62510(16) 0.90329(14) 0.0457(5) Uani 1 1 d . . . . .
C19 C 0.32830(13) 0.65143(17) 0.88400(14) 0.0483(6) Uani 1 1 d . . . . .
H19 H 0.348875 0.699720 0.907157 0.058 Uiso 1 1 calc R U . . .
C20 C 0.43156(12) 0.63327(15) 0.82401(13) 0.0438(5) Uani 1 1 d . . . . .
C21 C 0.47483(13) 0.65452(17) 0.87987(14) 0.0487(6) Uani 1 1 d . . . . .
H21 H 0.458374 0.653446 0.926455 0.058 Uiso 1 1 calc R U . . .
C22 C 0.54205(13) 0.67724(18) 0.86698(15) 0.0515(6) Uani 1 1 d . . . . .
H22 H 0.570884 0.691933 0.904794 0.062 Uiso 1 1 calc R U . . .
C23 C 0.56710(13) 0.67831(16) 0.79753(14) 0.0472(6) Uani 1 1 d . . . . .
C24 C 0.52401(13) 0.65491(17) 0.74150(14) 0.0493(6) Uani 1 1 d . . . . .
H24 H 0.540692 0.654778 0.694995 0.059 Uiso 1 1 calc R U . . .
C25 C 0.45668(13) 0.63192(16) 0.75452(14) 0.0469(5) Uani 1 1 d . . . . .
H25 H 0.428062 0.615517 0.716967 0.056 Uiso 1 1 calc R U . . .
C26 C 0.63863(14) 0.70678(17) 0.78201(17) 0.0526(6) Uani 1 1 d . . . . .
Cl1 Cl 0.42861(4) 0.68323(5) 0.53392(4) 0.0604(2) Uani 1 1 d . . . . .
O91 O 0.4191(3) 0.6153(3) 0.58257(19) 0.1623(18) Uani 1 1 d . . . . .
O92 O 0.39561(17) 0.6657(2) 0.46891(15) 0.1050(9) Uani 1 1 d . . . . .
O93 O 0.3991(3) 0.7614(3) 0.5603(2) 0.190(2) Uani 1 1 d . . . . .
O94 O 0.49560(17) 0.7055(4) 0.5230(2) 0.1646(18) Uani 1 1 d . . . . .
O2W O 0.80467(12) 0.7331(3) 0.81730(18) 0.1085(11) Uani 1 1 d D . . . .
H20W H 0.8202(12) 0.7868(19) 0.806(3) 0.163 Uiso 1 1 d D U . . .
H21W H 0.8294(10) 0.726(3) 0.8557(15) 0.163 Uiso 1 1 d 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
Mn O1 2.088(2) . ?
Mn O1W 2.214(2) . ?
Mn N3 2.234(2) . ?
Mn N1 2.255(2) . ?
Mn N2 2.318(2) . ?
Mn N4 2.339(2) . ?
O1W H12A 0.83(4) . ?
O1W H11A 0.77(4) . ?
O1 C13 1.265(4) . ?
O2 C13 1.245(4) . ?
O3 C26 1.325(4) . ?
O3 H31 0.921(19) . ?
O4 C26 1.205(3) . ?
N1 C1 1.332(3) . ?
N1 C5 1.350(3) . ?
N2 C6 1.272(3) . ?
N2 C7 1.419(3) . ?
N3 C14 1.324(3) . ?
N3 C18 1.350(3) . ?
N4 C19 1.272(3) . ?
N4 C20 1.429(3) . ?
C1 C2 1.377(4) . ?
C1 H1 0.9300 . ?
C2 C3 1.362(5) . ?
C2 H2 0.9300 . ?
C3 C4 1.377(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.386(3) . ?
C4 H4 0.9300 . ?
C5 C6 1.466(3) . ?
C6 H6 0.9300 . ?
C7 C8 1.383(3) . ?
C7 C12 1.387(3) . ?
C8 C9 1.378(4) . ?
C8 H8 0.9300 . ?
C9 C10 1.373(4) . ?
C9 H9 0.9300 . ?
C10 C11 1.383(4) . ?
C10 C13 1.504(4) 2_565 ?
C11 C12 1.379(3) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C14 C15 1.382(4) . ?
C14 H14 0.9300 . ?
C15 C16 1.358(5) . ?
C15 H15 0.9300 . ?
C16 C17 1.389(5) . ?
C16 H16 0.9300 . ?
C17 C18 1.374(4) . ?
C17 H17 0.9300 . ?
C18 C19 1.462(4) . ?
C19 H19 0.9300 . ?
C20 C21 1.380(4) . ?
C20 C25 1.391(4) . ?
C21 C22 1.373(4) . ?
C21 H21 0.9300 . ?
C22 C23 1.390(4) . ?
C22 H22 0.9300 . ?
C23 C24 1.388(4) . ?
C23 C26 1.484(4) . ?
C24 C25 1.376(4) . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?
Cl1 O94 1.361(3) . ?
Cl1 O91 1.374(3) . ?
Cl1 O93 1.388(4) . ?
Cl1 O92 1.402(3) . ?
O2W H20W 0.881(19) . ?
O2W H21W 0.872(18) . ?

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 Mn O1W 101.47(9) . . ?
O1 Mn N3 101.60(8) . . ?
O1W Mn N3 92.57(8) . . ?
O1 Mn N1 91.20(8) . . ?
O1W Mn N1 98.58(8) . . ?
N3 Mn N1 161.04(7) . . ?
O1 Mn N2 163.41(8) . . ?
O1W Mn N2 83.17(8) . . ?
N3 Mn N2 94.04(8) . . ?
N1 Mn N2 72.29(7) . . ?
O1 Mn N4 101.13(9) . . ?
O1W Mn N4 155.27(7) . . ?
N3 Mn N4 73.11(8) . . ?
N1 Mn N4 90.86(7) . . ?
N2 Mn N4 78.00(7) . . ?
Mn O1W H12A 99(3) . . ?
Mn O1W H11A 110(3) . . ?
H12A O1W H11A 106(4) . . ?
C13 O1 Mn 117.4(2) . . ?
C26 O3 H31 112(3) . . ?
C1 N1 C5 117.8(2) . . ?
C1 N1 Mn 125.49(18) . . ?
C5 N1 Mn 116.28(15) . . ?
C6 N2 C7 121.4(2) . . ?
C6 N2 Mn 115.02(16) . . ?
C7 N2 Mn 122.30(14) . . ?
C14 N3 C18 117.6(2) . . ?
C14 N3 Mn 126.35(18) . . ?
C18 N3 Mn 115.61(15) . . ?
C19 N4 C20 118.2(2) . . ?
C19 N4 Mn 112.65(16) . . ?
C20 N4 Mn 127.74(15) . . ?
N1 C1 C2 122.7(3) . . ?
N1 C1 H1 118.6 . . ?
C2 C1 H1 118.6 . . ?
C3 C2 C1 119.3(3) . . ?
C3 C2 H2 120.3 . . ?
C1 C2 H2 120.3 . . ?
C2 C3 C4 119.3(3) . . ?
C2 C3 H3 120.3 . . ?
C4 C3 H3 120.3 . . ?
C3 C4 C5 118.6(3) . . ?
C3 C4 H4 120.7 . . ?
C5 C4 H4 120.7 . . ?
N1 C5 C4 122.2(2) . . ?
N1 C5 C6 116.2(2) . . ?
C4 C5 C6 121.6(2) . . ?
N2 C6 C5 119.9(2) . . ?
N2 C6 H6 120.0 . . ?
C5 C6 H6 120.0 . . ?
C8 C7 C12 119.9(2) . . ?
C8 C7 N2 120.4(2) . . ?
C12 C7 N2 119.2(2) . . ?
C9 C8 C7 119.5(2) . . ?
C9 C8 H8 120.2 . . ?
C7 C8 H8 120.2 . . ?
C10 C9 C8 121.3(3) . . ?
C10 C9 H9 119.4 . . ?
C8 C9 H9 119.4 . . ?
C9 C10 C11 118.9(2) . . ?
C9 C10 C13 118.9(3) . 2_565 ?
C11 C10 C13 122.1(3) . 2_565 ?
C12 C11 C10 120.8(2) . . ?
C12 C11 H11 119.6 . . ?
C10 C11 H11 119.6 . . ?
C11 C12 C7 119.6(2) . . ?
C11 C12 H12 120.2 . . ?
C7 C12 H12 120.2 . . ?
O2 C13 O1 124.6(3) . . ?
O2 C13 C10 118.5(3) . 2_564 ?
O1 C13 C10 116.9(3) . 2_564 ?
N3 C14 C15 123.1(3) . . ?
N3 C14 H14 118.4 . . ?
C15 C14 H14 118.4 . . ?
C16 C15 C14 118.8(3) . . ?
C16 C15 H15 120.6 . . ?
C14 C15 H15 120.6 . . ?
C15 C16 C17 119.4(3) . . ?
C15 C16 H16 120.3 . . ?
C17 C16 H16 120.3 . . ?
C18 C17 C16 118.2(3) . . ?
C18 C17 H17 120.9 . . ?
C16 C17 H17 120.9 . . ?
N3 C18 C17 122.7(2) . . ?
N3 C18 C19 116.6(2) . . ?
C17 C18 C19 120.6(2) . . ?
N4 C19 C18 121.0(2) . . ?
N4 C19 H19 119.5 . . ?
C18 C19 H19 119.5 . . ?
C21 C20 C25 119.9(2) . . ?
C21 C20 N4 121.4(2) . . ?
C25 C20 N4 118.6(2) . . ?
C22 C21 C20 120.3(2) . . ?
C22 C21 H21 119.8 . . ?
C20 C21 H21 119.8 . . ?
C21 C22 C23 120.1(2) . . ?
C21 C22 H22 119.9 . . ?
C23 C22 H22 119.9 . . ?
C24 C23 C22 119.6(2) . . ?
C24 C23 C26 119.4(2) . . ?
C22 C23 C26 121.1(2) . . ?
C25 C24 C23 120.2(2) . . ?
C25 C24 H24 119.9 . . ?
C23 C24 H24 119.9 . . ?
C24 C25 C20 119.8(2) . . ?
C24 C25 H25 120.1 . . ?
C20 C25 H25 120.1 . . ?
O4 C26 O3 123.3(3) . . ?
O4 C26 C23 123.8(3) . . ?
O3 C26 C23 112.9(2) . . ?
O94 Cl1 O91 114.1(3) . . ?
O94 Cl1 O93 104.2(4) . . ?
O91 Cl1 O93 108.9(3) . . ?
O94 Cl1 O92 110.7(3) . . ?
O91 Cl1 O92 112.2(2) . . ?
O93 Cl1 O92 106.0(3) . . ?
H20W O2W H21W 97(2) . . ?

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
C5 N1 C1 C2 -0.3(4) . . . . ?
Mn N1 C1 C2 172.0(2) . . . . ?
N1 C1 C2 C3 0.0(4) . . . . ?
C1 C2 C3 C4 0.3(4) . . . . ?
C2 C3 C4 C5 -0.4(4) . . . . ?
C1 N1 C5 C4 0.2(3) . . . . ?
Mn N1 C5 C4 -172.81(18) . . . . ?
C1 N1 C5 C6 177.5(2) . . . . ?
Mn N1 C5 C6 4.6(3) . . . . ?
C3 C4 C5 N1 0.2(4) . . . . ?
C3 C4 C5 C6 -177.0(2) . . . . ?
C7 N2 C6 C5 -171.3(2) . . . . ?
Mn N2 C6 C5 -4.1(3) . . . . ?
N1 C5 C6 N2 -0.2(3) . . . . ?
C4 C5 C6 N2 177.2(2) . . . . ?
C6 N2 C7 C8 47.2(3) . . . . ?
Mn N2 C7 C8 -118.9(2) . . . . ?
C6 N2 C7 C12 -140.5(2) . . . . ?
Mn N2 C7 C12 53.3(3) . . . . ?
C12 C7 C8 C9 0.5(4) . . . . ?
N2 C7 C8 C9 172.7(2) . . . . ?
C7 C8 C9 C10 0.2(4) . . . . ?
C8 C9 C10 C11 -0.3(4) . . . . ?
C8 C9 C10 C13 -178.1(3) . . . 2_565 ?
C9 C10 C11 C12 -0.5(4) . . . . ?
C13 C10 C11 C12 177.3(2) 2_565 . . . ?
C10 C11 C12 C7 1.2(4) . . . . ?
C8 C7 C12 C11 -1.3(4) . . . . ?
N2 C7 C12 C11 -173.6(2) . . . . ?
Mn O1 C13 O2 1.3(4) . . . . ?
Mn O1 C13 C10 -178.35(18) . . . 2_564 ?
C18 N3 C14 C15 -1.3(4) . . . . ?
Mn N3 C14 C15 170.8(2) . . . . ?
N3 C14 C15 C16 0.1(5) . . . . ?
C14 C15 C16 C17 0.2(6) . . . . ?
C15 C16 C17 C18 0.9(5) . . . . ?
C14 N3 C18 C17 2.4(4) . . . . ?
Mn N3 C18 C17 -170.6(2) . . . . ?
C14 N3 C18 C19 -179.0(2) . . . . ?
Mn N3 C18 C19 8.0(3) . . . . ?
C16 C17 C18 N3 -2.2(5) . . . . ?
C16 C17 C18 C19 179.3(3) . . . . ?
C20 N4 C19 C18 -174.7(2) . . . . ?
Mn N4 C19 C18 -7.3(3) . . . . ?
N3 C18 C19 N4 -0.1(4) . . . . ?
C17 C18 C19 N4 178.5(3) . . . . ?
C19 N4 C20 C21 38.9(3) . . . . ?
Mn N4 C20 C21 -126.2(2) . . . . ?
C19 N4 C20 C25 -143.4(2) . . . . ?
Mn N4 C20 C25 51.5(3) . . . . ?
C25 C20 C21 C22 2.1(4) . . . . ?
N4 C20 C21 C22 179.9(2) . . . . ?
C20 C21 C22 C23 -0.5(4) . . . . ?
C21 C22 C23 C24 -1.0(4) . . . . ?
C21 C22 C23 C26 177.1(2) . . . . ?
C22 C23 C24 C25 0.8(4) . . . . ?
C26 C23 C24 C25 -177.3(2) . . . . ?
C23 C24 C25 C20 0.8(4) . . . . ?
C21 C20 C25 C24 -2.3(4) . . . . ?
N4 C20 C25 C24 179.9(2) . . . . ?
C24 C23 C26 O4 0.9(4) . . . . ?
C22 C23 C26 O4 -177.2(3) . . . . ?
C24 C23 C26 O3 178.7(2) . . . . ?
C22 C23 C26 O3 0.6(4) . . . . ?

_refine_diff_density_max         0.655
_refine_diff_density_min         -0.396
_refine_diff_density_rms         0.053

