# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_34_sq
_database_code_depnum_ccdc_archive 'CCDC 1838649'
_audit_update_record             
;
2018-04-20 deposited with the CCDC.
2018-09-05 downloaded from the CCDC.
;
_audit_creation_date             2018-03-31
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C23 H16 Cd N5 O4'
_chemical_formula_sum            'C23 H16 Cd N5 O4'
_chemical_formula_weight         538.81
_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'
Cd Cd -0.8075 1.2024 '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      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   34.226(18)
_cell_length_b                   16.245(9)
_cell_length_c                   14.643(8)
_cell_angle_alpha                90
_cell_angle_beta                 99.029(10)
_cell_angle_gamma                90
_cell_volume                     8041(8)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    2745
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      20.354
_cell_measurement_theta_min      2.454
_shelx_estimated_absorpt_T_max   0.920
_shelx_estimated_absorpt_T_min   0.895
_exptl_absorpt_coefficient_mu    0.565
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            white
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    0.890
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2152
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0803
_diffrn_reflns_av_unetI/netI     0.0836
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            22408
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        24.835
_diffrn_reflns_theta_max         24.835
_diffrn_reflns_theta_min         1.911
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_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                3883
_reflns_number_total             6879
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.557
_refine_diff_density_min         -0.383
_refine_diff_density_rms         0.057
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         6879
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0848
_refine_ls_R_factor_gt           0.0455
_refine_ls_restrained_S_all      1.000
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0561P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1164
_refine_ls_wR_factor_ref         0.1319
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Ternary CH refined with riding coordinates:
 C3(H3)
2.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C5(H5), C13(H13), C12(H12), C2(H2), C10(H10), C1(H1), C18(H18),
 C9(H9), C17(H17), C16(H16), C19(H19), C20(H20), C22(H22), C23(H23)
;
_atom_sites_solution_hydrogens   geom
_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
Cd1 Cd 0.67214(2) 0.70670(2) 0.43838(3) 0.05802(16) Uani 1 1 d . . . . .
O1 O 0.79060(12) 0.2721(2) 0.9376(3) 0.0801(12) Uani 1 1 d . . . . .
O3 O 0.81874(12) 0.2031(3) 0.2215(3) 0.0850(12) Uani 1 1 d . . . . .
N1 N 0.75515(13) 0.5030(3) 0.5241(3) 0.0588(11) Uani 1 1 d . . . . .
O4 O 0.82361(13) 0.3213(3) 0.1518(3) 0.0975(14) Uani 1 1 d . . . . .
O2 O 0.85422(14) 0.2672(3) 0.9344(3) 0.0865(13) Uani 1 1 d . . . . .
N3 N 0.70717(14) 0.5902(3) 0.4794(3) 0.0652(12) Uani 1 1 d . . . . .
N4 N 0.61554(13) 0.6351(3) 0.4033(3) 0.0746(13) Uani 1 1 d . . . . .
N2 N 0.72207(15) 0.4554(3) 0.4949(3) 0.0787(14) Uani 1 1 d . . . . .
C4 C 0.79894(16) 0.4196(3) 0.6403(3) 0.0557(13) Uani 1 1 d . . . . .
C7 C 0.81261(17) 0.3355(3) 0.8099(3) 0.0571(14) Uani 1 1 d . . . . .
C3 C 0.79494(15) 0.4657(3) 0.5499(3) 0.0557(13) Uani 1 1 d . . . . .
H3 H 0.8142 0.5107 0.5580 0.067 Uiso 1 1 calc R . . . .
N5 N 0.56358(14) 0.5625(3) 0.4220(3) 0.0844(15) Uani 1 1 d . . . . .
C6 C 0.77468(16) 0.3570(3) 0.7682(4) 0.0665(15) Uani 1 1 d . . . . .
H6 H 0.7531 0.3438 0.7969 0.080 Uiso 1 1 calc R . . . .
C11 C 0.80367(15) 0.4136(3) 0.4688(3) 0.0568(13) Uani 1 1 d . . . . .
C5 C 0.76885(16) 0.3972(3) 0.6859(4) 0.0653(15) Uani 1 1 d . . . . .
H5 H 0.7431 0.4101 0.6594 0.078 Uiso 1 1 calc R . . . .
C13 C 0.80226(17) 0.2859(3) 0.3833(4) 0.0739(16) Uani 1 1 d . . . . .
H13 H 0.7974 0.2296 0.3801 0.089 Uiso 1 1 calc R . . . .
C14 C 0.81469(16) 0.3262(4) 0.3096(3) 0.0627(14) Uani 1 1 d . . . . .
C12 C 0.79700(17) 0.3297(4) 0.4618(4) 0.0745(16) Uani 1 1 d . . . . .
H12 H 0.7888 0.3018 0.5110 0.089 Uiso 1 1 calc R . . . .
C2 C 0.7449(2) 0.5822(3) 0.5130(4) 0.0659(15) Uani 1 1 d . . . . .
H2 H 0.7623 0.6260 0.5273 0.079 Uiso 1 1 calc R . . . .
C15 C 0.81953(16) 0.2795(5) 0.2218(4) 0.0738(17) Uani 1 1 d . . . . .
C10 C 0.83690(18) 0.3992(3) 0.6819(4) 0.0724(16) Uani 1 1 d . . . . .
H10 H 0.8580 0.4136 0.6522 0.087 Uiso 1 1 calc R . . . .
C8 C 0.8204(2) 0.2880(3) 0.9009(4) 0.0662(15) Uani 1 1 d . . . . .
C1 C 0.69485(19) 0.5105(4) 0.4699(4) 0.0762(17) Uani 1 1 d . . . . .
H1 H 0.6688 0.4964 0.4471 0.091 Uiso 1 1 calc R . . . .
C21 C 0.53114(18) 0.5309(4) 0.4615(5) 0.088(2) Uani 1 1 d . . . . .
C18 C 0.59002(17) 0.6190(4) 0.4570(4) 0.0790(17) Uani 1 1 d . . . . .
H18 H 0.5901 0.6442 0.5140 0.095 Uiso 1 1 calc R . . . .
C9 C 0.84472(16) 0.3582(3) 0.7661(4) 0.0680(15) Uani 1 1 d . . . . .
H9 H 0.8706 0.3462 0.7928 0.082 Uiso 1 1 calc R . . . .
C17 C 0.81776(18) 0.4521(4) 0.3964(4) 0.0826(18) Uani 1 1 d . . . . .
H17 H 0.8243 0.5076 0.4009 0.099 Uiso 1 1 calc R . . . .
C16 C 0.82233(19) 0.4088(4) 0.3173(4) 0.0836(18) Uani 1 1 d . . . . .
H16 H 0.8308 0.4365 0.2683 0.100 Uiso 1 1 calc R . . . .
C19 C 0.60608(19) 0.5839(4) 0.3284(4) 0.097(2) Uani 1 1 d . . . . .
H19 H 0.6195 0.5811 0.2780 0.116 Uiso 1 1 calc R . . . .
C20 C 0.57434(19) 0.5385(5) 0.3394(5) 0.107(2) Uani 1 1 d . . . . .
H20 H 0.5621 0.4987 0.2991 0.128 Uiso 1 1 calc R . . . .
C22 C 0.5332(2) 0.5269(6) 0.5552(5) 0.145(4) Uani 1 1 d . . . . .
H22 H 0.5557 0.5452 0.5938 0.174 Uiso 1 1 calc R . . . .
C23 C 0.4984(2) 0.5046(6) 0.4074(5) 0.152(4) Uani 1 1 d . . . . .
H23 H 0.4969 0.5075 0.3435 0.182 Uiso 1 1 calc R . . . .


_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
Cd1 O1 2.309(4) 4_656 ?
Cd1 O3 2.411(4) 4_655 ?
Cd1 O4 2.301(4) 4_655 ?
Cd1 O2 2.404(4) 4_656 ?
Cd1 N3 2.270(5) . ?
Cd1 N4 2.249(4) . ?
Cd1 C15 2.682(6) 4_655 ?
Cd1 C8 2.676(6) 4_656 ?
O1 Cd1 2.309(4) 4_646 ?
O1 C8 1.252(6) . ?
O3 Cd1 2.411(4) 4_645 ?
O3 C15 1.242(7) . ?
N1 N2 1.383(6) . ?
N1 C3 1.484(6) . ?
N1 C2 1.337(6) . ?
O4 Cd1 2.301(4) 4_645 ?
O4 C15 1.255(7) . ?
O2 Cd1 2.404(4) 4_646 ?
O2 C8 1.231(6) . ?
N3 C2 1.315(6) . ?
N3 C1 1.362(7) . ?
N4 C18 1.290(6) . ?
N4 C19 1.375(7) . ?
N2 C1 1.303(7) . ?
C4 C3 1.508(6) . ?
C4 C5 1.362(7) . ?
C4 C10 1.386(7) . ?
C7 C6 1.390(7) . ?
C7 C8 1.526(7) . ?
C7 C9 1.406(7) . ?
C3 C11 1.526(7) . ?
N5 C21 1.425(7) . ?
N5 C18 1.334(6) . ?
N5 C20 1.374(8) . ?
C6 C5 1.357(7) . ?
C11 C12 1.384(7) . ?
C11 C17 1.381(7) . ?
C13 C14 1.384(7) . ?
C13 C12 1.387(7) . ?
C14 C15 1.524(8) . ?
C14 C16 1.369(7) . ?
C15 Cd1 2.682(6) 4_645 ?
C10 C9 1.390(7) . ?
C8 Cd1 2.676(6) 4_646 ?
C21 C22 1.365(9) . ?
C21 C23 1.336(8) . ?
C17 C16 1.385(7) . ?
C19 C20 1.343(8) . ?
C22 C23 1.385(8) 5_666 ?
C23 C22 1.385(8) 5_666 ?

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 Cd1 O3 129.47(14) 4_656 4_655 ?
O1 Cd1 O2 55.25(14) 4_656 4_656 ?
O1 Cd1 C15 111.32(17) 4_656 4_655 ?
O1 Cd1 C8 27.86(16) 4_656 4_656 ?
O3 Cd1 C15 27.59(15) 4_655 4_655 ?
O3 Cd1 C8 149.00(16) 4_655 4_656 ?
O4 Cd1 O1 90.13(15) 4_655 4_656 ?
O4 Cd1 O3 55.44(15) 4_655 4_655 ?
O4 Cd1 O2 100.33(16) 4_655 4_656 ?
O4 Cd1 C15 27.85(18) 4_655 4_655 ?
O4 Cd1 C8 95.71(16) 4_655 4_656 ?
O2 Cd1 O3 152.15(15) 4_656 4_655 ?
O2 Cd1 C15 127.0(2) 4_656 4_655 ?
O2 Cd1 C8 27.39(14) 4_656 4_656 ?
N3 Cd1 O1 88.41(16) . 4_656 ?
N3 Cd1 O3 95.32(15) . 4_655 ?
N3 Cd1 O4 138.42(17) . 4_655 ?
N3 Cd1 O2 112.52(15) . 4_656 ?
N3 Cd1 C15 118.34(19) . 4_655 ?
N3 Cd1 C8 101.86(17) . 4_656 ?
N4 Cd1 O1 140.13(15) . 4_656 ?
N4 Cd1 O3 90.22(16) . 4_655 ?
N4 Cd1 O4 114.67(17) . 4_655 ?
N4 Cd1 O2 88.50(16) . 4_656 ?
N4 Cd1 N3 91.69(18) . . ?
N4 Cd1 C15 103.57(17) . 4_655 ?
N4 Cd1 C8 114.58(19) . 4_656 ?
C8 Cd1 C15 122.9(2) 4_656 4_655 ?
C8 O1 Cd1 92.6(4) . 4_646 ?
C15 O3 Cd1 88.4(4) . 4_645 ?
N2 N1 C3 121.6(4) . . ?
C2 N1 N2 108.3(5) . . ?
C2 N1 C3 129.6(5) . . ?
C15 O4 Cd1 93.2(4) . 4_645 ?
C8 O2 Cd1 88.7(3) . 4_646 ?
C2 N3 Cd1 129.0(4) . . ?
C2 N3 C1 102.4(5) . . ?
C1 N3 Cd1 128.5(4) . . ?
C18 N4 Cd1 127.4(4) . . ?
C18 N4 C19 105.5(5) . . ?
C19 N4 Cd1 125.6(4) . . ?
C1 N2 N1 102.6(5) . . ?
C5 C4 C3 126.3(5) . . ?
C5 C4 C10 116.8(5) . . ?
C10 C4 C3 117.0(5) . . ?
C6 C7 C8 122.3(5) . . ?
C6 C7 C9 118.4(5) . . ?
C9 C7 C8 119.3(5) . . ?
N1 C3 C4 112.3(4) . . ?
N1 C3 C11 108.2(4) . . ?
C4 C3 C11 114.0(4) . . ?
C18 N5 C21 128.0(5) . . ?
C18 N5 C20 105.9(5) . . ?
C20 N5 C21 126.1(5) . . ?
C5 C6 C7 120.6(5) . . ?
C12 C11 C3 123.7(5) . . ?
C17 C11 C3 118.8(5) . . ?
C17 C11 C12 117.5(5) . . ?
C6 C5 C4 123.1(5) . . ?
C14 C13 C12 120.0(5) . . ?
C13 C14 C15 120.7(6) . . ?
C16 C14 C13 118.5(5) . . ?
C16 C14 C15 120.8(5) . . ?
C11 C12 C13 121.7(5) . . ?
N3 C2 N1 111.4(5) . . ?
O3 C15 Cd1 64.0(3) . 4_645 ?
O3 C15 O4 123.0(6) . . ?
O3 C15 C14 119.6(6) . . ?
O4 C15 Cd1 59.0(3) . 4_645 ?
O4 C15 C14 117.4(6) . . ?
C14 C15 Cd1 176.3(5) . 4_645 ?
C4 C10 C9 122.7(5) . . ?
O1 C8 Cd1 59.5(3) . 4_646 ?
O1 C8 C7 115.9(6) . . ?
O2 C8 Cd1 63.9(3) . 4_646 ?
O2 C8 O1 123.4(5) . . ?
O2 C8 C7 120.7(5) . . ?
C7 C8 Cd1 175.3(5) . 4_646 ?
N2 C1 N3 115.4(6) . . ?
C22 C21 N5 120.4(6) . . ?
C23 C21 N5 120.5(6) . . ?
C23 C21 C22 119.1(6) . . ?
N4 C18 N5 112.9(5) . . ?
C10 C9 C7 118.4(5) . . ?
C11 C17 C16 120.8(5) . . ?
C14 C16 C17 121.4(5) . . ?
C20 C19 N4 109.2(6) . . ?
C19 C20 N5 106.5(6) . . ?
C21 C22 C23 119.8(6) . 5_666 ?
C21 C23 C22 121.2(7) . 5_666 ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_a_sq
_database_code_depnum_ccdc_archive 'CCDC 1838650'
_audit_update_record             
;
2018-04-20 deposited with the CCDC.
2018-09-05 downloaded from the CCDC.
;
_audit_creation_date             2018-03-31
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H18 Cd N5 O4'
_chemical_formula_sum            'C24 H18 Cd N5 O4'
_chemical_formula_weight         552.83
_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'
Cd Cd -0.8075 1.2024 '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      monoclinic
_space_group_IT_number           13
_space_group_name_H-M_alt        'P 1 2/c 1'
_space_group_name_Hall           '-P 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'

_cell_length_a                   12.292(4)
_cell_length_b                   20.108(7)
_cell_length_c                   19.807(7)
_cell_angle_alpha                90.000(6)
_cell_angle_beta                 104.488(6)
_cell_angle_gamma                90
_cell_volume                     4740(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4870
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      21.099
_cell_measurement_theta_min      2.353
_shelx_estimated_absorpt_T_max   0.931
_shelx_estimated_absorpt_T_min   0.877
_exptl_absorpt_coefficient_mu    0.481
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            white
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    0.775
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1108
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0826
_diffrn_reflns_av_unetI/netI     0.0956
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            25304
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        24.847
_diffrn_reflns_theta_max         24.847
_diffrn_reflns_theta_min         1.013
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4505
_reflns_number_total             8136
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         1.093
_refine_diff_density_min         -1.045
_refine_diff_density_rms         0.074
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.956
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     308
_refine_ls_number_reflns         8136
_refine_ls_number_restraints     90
_refine_ls_R_factor_all          0.0982
_refine_ls_R_factor_gt           0.0569
_refine_ls_restrained_S_all      0.957
_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)+(0.0996P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1592
_refine_ls_wR_factor_ref         0.1860
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
C18 \\sim C19 \\sim C20 \\sim C21 \\sim C23 \\sim C24 \\sim N5: within 3.8A
with sigma of 0.004 and sigma for terminal atoms of 0.007
3.a Ternary CH refined with riding coordinates:
 C3(H3)
3.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C16(H16), C12(H12), C5(H5), C13(H13), C9(H9), C6(H6), C8(H8),
 C15(H15), C1(H1), C23(H23), C20(H20), C21(H21), C24(H24)
3.c Idealised Me refined as rotating group:
 C19(H19A,H19B,H19C)
;
_atom_sites_solution_hydrogens   geom
_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
Cd1 Cd 0.56652(3) 0.15284(2) 0.50239(2) 0.05907(19) Uani 1 1 d . . . . .
O1 O -0.2751(4) 0.1142(2) 0.5883(2) 0.0863(14) Uani 1 1 d . . . . .
N2 N 0.3152(4) 0.0737(2) 0.6026(2) 0.0580(12) Uani 1 1 d . . . . .
O2 O 0.4862(3) -0.0622(2) 0.9328(2) 0.0723(11) Uani 1 1 d . . . . .
C3 C 0.2437(4) 0.0198(3) 0.6156(3) 0.0542(14) Uani 1 1 d . . . . .
H3 H 0.2454 -0.0147 0.5810 0.065 Uiso 1 1 calc R . . . .
C7 C -0.0997(4) 0.0886(3) 0.5643(3) 0.0575(15) Uani 1 1 d . . . . .
O3 O 0.7416(4) 0.1298(3) 0.4837(2) 0.0970(16) Uani 1 1 d . . . . .
O4 O 0.4644(4) 0.1608(2) 0.3860(2) 0.0817(13) Uani 1 1 d . . . . .
C4 C 0.1224(4) 0.0455(3) 0.5999(3) 0.0580(15) Uani 1 1 d . . . . .
N1 N 0.4394(4) 0.1305(3) 0.5642(3) 0.0716(15) Uani 1 1 d . . . . .
N4 N 0.5946(5) 0.2608(3) 0.5229(3) 0.099(2) Uani 1 1 d . . . . .
C11 C 0.2905(4) -0.0108(3) 0.6857(3) 0.0545(14) Uani 1 1 d . . . . .
C2 C 0.3884(4) 0.0723(3) 0.5625(3) 0.0593(15) Uani 1 1 d . . . . .
H2 H 0.4014 0.0356 0.5371 0.071 Uiso 1 1 calc R . . . .
C10 C -0.2194(5) 0.1115(3) 0.5443(4) 0.0631(16) Uani 1 1 d . . . . .
C17 C 0.4495(4) -0.0998(3) 0.8817(3) 0.0601(15) Uani 1 1 d . . . . .
C18 C 0.5286(9) 0.3133(5) 0.5014(7) 0.161(2) Uani 1 1 d . U . . .
C14 C 0.3894(4) -0.0691(3) 0.8134(3) 0.0607(15) Uani 1 1 d . . . . .
C16 C 0.3131(5) -0.0775(3) 0.6912(3) 0.0620(15) Uani 1 1 d . . . . .
H16 H 0.2952 -0.1037 0.6512 0.074 Uiso 1 1 calc R . . . .
C12 C 0.3144(5) 0.0268(3) 0.7466(3) 0.0767(19) Uani 1 1 d . . . . .
H12 H 0.2964 0.0718 0.7446 0.092 Uiso 1 1 calc R . . . .
C5 C 0.0764(5) 0.0750(4) 0.5368(3) 0.089(2) Uani 1 1 d . . . . .
H5 H 0.1206 0.0804 0.5053 0.107 Uiso 1 1 calc R . . . .
C13 C 0.3643(5) -0.0019(3) 0.8094(3) 0.0743(18) Uani 1 1 d . . . . .
H13 H 0.3814 0.0239 0.8496 0.089 Uiso 1 1 calc R . . . .
C9 C 0.0551(5) 0.0362(3) 0.6438(3) 0.082(2) Uani 1 1 d . . . . .
H9 H 0.0836 0.0154 0.6865 0.098 Uiso 1 1 calc R . . . .
N3 N 0.3177(5) 0.1346(3) 0.6322(3) 0.0870(18) Uani 1 1 d . . . . .
C6 C -0.0315(5) 0.0964(4) 0.5189(4) 0.087(2) Uani 1 1 d . . . . .
H6 H -0.0600 0.1165 0.4758 0.104 Uiso 1 1 calc R . . . .
C22 C 0.5368(8) 0.4353(4) 0.5082(7) 0.159(5) Uani 1 1 d . . . . .
C8 C -0.0561(5) 0.0575(3) 0.6259(3) 0.082(2) Uani 1 1 d . . . . .
H8 H -0.1011 0.0502 0.6565 0.098 Uiso 1 1 calc R . . . .
N5 N 0.5790(7) 0.3697(4) 0.5261(6) 0.1655(19) Uani 1 1 d . U . . .
C15 C 0.3616(5) -0.1069(3) 0.7542(3) 0.0689(17) Uani 1 1 d . . . . .
H15 H 0.3754 -0.1524 0.7566 0.083 Uiso 1 1 calc R . . . .
C1 C 0.3919(7) 0.1682(3) 0.6069(4) 0.093(2) Uani 1 1 d . . . . .
H1 H 0.4098 0.2126 0.6172 0.112 Uiso 1 1 calc R . . . .
C19 C 0.4146(8) 0.3114(4) 0.4603(7) 0.168(2) Uani 1 1 d . U . . .
H19A H 0.4074 0.2779 0.4248 0.252 Uiso 1 1 calc GR . . . .
H19B H 0.3946 0.3539 0.4388 0.252 Uiso 1 1 calc GR . . . .
H19C H 0.3657 0.3010 0.4897 0.252 Uiso 1 1 calc GR . . . .
C23 C 0.5899(9) 0.4789(5) 0.4816(7) 0.170(2) Uani 1 1 d . U . . .
H23 H 0.6588 0.4672 0.4737 0.205 Uiso 1 1 calc R . . . .
C20 C 0.6952(9) 0.2873(4) 0.5585(7) 0.167(2) Uani 1 1 d . U . . .
H20 H 0.7597 0.2632 0.5789 0.200 Uiso 1 1 calc R . . . .
C21 C 0.6854(9) 0.3538(4) 0.5591(7) 0.169(2) Uani 1 1 d . U . . .
H21 H 0.7423 0.3836 0.5789 0.203 Uiso 1 1 calc R . . . .
C24 C 0.5485(9) 0.5449(5) 0.4635(7) 0.176(2) Uani 1 1 d . U . . .
H24 H 0.5777 0.5723 0.4345 0.211 Uiso 1 1 calc R . . . .


_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
Cd1 O1 2.373(4) 1_655 ?
Cd1 O2 2.348(4) 4 ?
Cd1 O3 2.320(4) . ?
Cd1 O4 2.338(5) . ?
Cd1 N1 2.258(5) . ?
Cd1 N4 2.219(6) . ?
Cd1 C10 2.686(6) 1_655 ?
Cd1 C17 2.682(6) 4 ?
O1 Cd1 2.373(4) 1_455 ?
O1 C10 1.236(7) . ?
N2 C3 1.458(7) . ?
N2 C2 1.341(6) . ?
N2 N3 1.354(6) . ?
O2 Cd1 2.348(4) 4_556 ?
O2 C17 1.253(7) . ?
C3 C4 1.535(7) . ?
C3 C11 1.496(7) . ?
C7 C10 1.498(7) . ?
C7 C6 1.383(8) . ?
C7 C8 1.357(7) . ?
O3 C10 1.232(7) 1_655 ?
O4 C17 1.239(6) 4 ?
C4 C5 1.372(8) . ?
C4 C9 1.355(7) . ?
N1 C2 1.323(7) . ?
N1 C1 1.372(8) . ?
N4 C18 1.336(11) . ?
N4 C20 1.370(11) . ?
C11 C16 1.368(7) . ?
C11 C12 1.392(8) . ?
C10 Cd1 2.686(6) 1_455 ?
C10 O3 1.232(7) 1_455 ?
C17 Cd1 2.682(6) 4_556 ?
C17 O4 1.239(6) 4_556 ?
C17 C14 1.502(8) . ?
C18 N5 1.325(12) . ?
C18 C19 1.434(12) . ?
C14 C13 1.385(8) . ?
C14 C15 1.367(8) . ?
C16 C15 1.374(8) . ?
C12 C13 1.370(8) . ?
C5 C6 1.355(8) . ?
C9 C8 1.390(8) . ?
N3 C1 1.329(8) . ?
C22 N5 1.429(11) . ?
C22 C23 1.282(13) . ?
C22 C24 1.367(14) 3_666 ?
N5 C21 1.347(12) . ?
C23 C24 1.435(12) . ?
C20 C21 1.342(10) . ?
C24 C22 1.367(14) 3_666 ?

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 Cd1 C10 27.39(15) 1_655 1_655 ?
O1 Cd1 C17 132.01(19) 1_655 4 ?
O2 Cd1 O1 108.40(16) 4 1_655 ?
O2 Cd1 C10 100.21(17) 4 1_655 ?
O2 Cd1 C17 27.85(15) 4 4 ?
O3 Cd1 O1 54.64(15) . 1_655 ?
O3 Cd1 O2 91.28(17) . 4 ?
O3 Cd1 O4 98.48(17) . . ?
O3 Cd1 C10 27.27(16) . 1_655 ?
O3 Cd1 C17 95.20(17) . 4 ?
O4 Cd1 O1 150.58(18) . 1_655 ?
O4 Cd1 O2 55.34(14) . 4 ?
O4 Cd1 C10 124.69(19) . 1_655 ?
O4 Cd1 C17 27.49(14) . 4 ?
N1 Cd1 O1 95.80(18) . 1_655 ?
N1 Cd1 O2 85.22(17) . 4 ?
N1 Cd1 O3 147.34(19) . . ?
N1 Cd1 O4 105.91(18) . . ?
N1 Cd1 C10 121.9(2) . 1_655 ?
N1 Cd1 C17 96.56(18) . 4 ?
N4 Cd1 O1 97.3(2) . 1_655 ?
N4 Cd1 O2 152.84(19) . 4 ?
N4 Cd1 O3 96.7(2) . . ?
N4 Cd1 O4 97.71(19) . . ?
N4 Cd1 N1 101.1(2) . . ?
N4 Cd1 C10 98.65(19) . 1_655 ?
N4 Cd1 C17 125.2(2) . 4 ?
C17 Cd1 C10 114.72(19) 4 1_655 ?
C10 O1 Cd1 90.6(3) . 1_455 ?
C2 N2 C3 127.7(5) . . ?
C2 N2 N3 109.2(5) . . ?
N3 N2 C3 123.1(5) . . ?
C17 O2 Cd1 91.1(4) . 4_556 ?
N2 C3 C4 108.2(4) . . ?
N2 C3 C11 111.2(4) . . ?
C11 C3 C4 117.0(5) . . ?
C6 C7 C10 120.6(5) . . ?
C8 C7 C10 121.3(6) . . ?
C8 C7 C6 118.0(5) . . ?
C10 O3 Cd1 93.1(4) 1_655 . ?
C17 O4 Cd1 91.9(4) 4 . ?
C5 C4 C3 119.2(5) . . ?
C9 C4 C3 122.9(5) . . ?
C9 C4 C5 117.8(5) . . ?
C2 N1 Cd1 123.4(4) . . ?
C2 N1 C1 103.4(6) . . ?
C1 N1 Cd1 133.1(5) . . ?
C18 N4 Cd1 131.4(6) . . ?
C18 N4 C20 104.7(7) . . ?
C20 N4 Cd1 123.7(5) . . ?
C16 C11 C3 120.1(5) . . ?
C16 C11 C12 118.0(6) . . ?
C12 C11 C3 121.9(5) . . ?
N1 C2 N2 110.5(5) . . ?
O1 C10 Cd1 62.1(3) . 1_455 ?
O1 C10 C7 120.6(6) . . ?
C7 C10 Cd1 177.3(5) . 1_455 ?
O3 C10 Cd1 59.6(3) 1_455 1_455 ?
O3 C10 O1 121.6(6) 1_455 . ?
O3 C10 C7 117.7(6) 1_455 . ?
O2 C17 Cd1 61.1(3) . 4_556 ?
O2 C17 C14 118.4(5) . . ?
O4 C17 Cd1 60.6(3) 4_556 4_556 ?
O4 C17 O2 121.7(6) 4_556 . ?
O4 C17 C14 119.9(6) 4_556 . ?
C14 C17 Cd1 177.2(4) . 4_556 ?
N4 C18 C19 126.0(9) . . ?
N5 C18 N4 111.6(9) . . ?
N5 C18 C19 122.2(9) . . ?
C13 C14 C17 120.4(6) . . ?
C15 C14 C17 120.4(5) . . ?
C15 C14 C13 119.2(6) . . ?
C11 C16 C15 121.8(6) . . ?
C13 C12 C11 120.5(6) . . ?
C6 C5 C4 122.0(6) . . ?
C12 C13 C14 120.5(6) . . ?
C4 C9 C8 120.9(6) . . ?
C1 N3 N2 103.9(5) . . ?
C5 C6 C7 120.4(6) . . ?
C23 C22 N5 122.9(10) . . ?
C23 C22 C24 119.4(9) . 3_666 ?
C24 C22 N5 115.7(10) 3_666 . ?
C7 C8 C9 120.9(6) . . ?
C18 N5 C22 126.2(9) . . ?
C18 N5 C21 106.5(8) . . ?
C21 N5 C22 126.0(9) . . ?
C14 C15 C16 120.0(6) . . ?
N3 C1 N1 112.9(6) . . ?
C22 C23 C24 123.5(11) . . ?
C21 C20 N4 108.7(9) . . ?
C20 C21 N5 108.1(9) . . ?
C22 C24 C23 115.2(12) 3_666 . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_a_sq_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1838652'
_audit_update_record             
;
2018-04-20 deposited with the CCDC.
2018-09-05 downloaded from the CCDC.
;
_audit_creation_date             2018-03-31
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.5(C90 H72 N20 O16 Zn4)'
_chemical_formula_sum            'C45 H36 N10 O8 Zn2'
_chemical_formula_weight         975.58
_chemical_absolute_configuration ?
_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'
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'

_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           18
_space_group_name_H-M_alt        'P 21 21 2'
_space_group_name_Hall           'P 2 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'x+1/2, -y+1/2, -z'
'-x+1/2, y+1/2, -z'

_cell_length_a                   17.8890(10)
_cell_length_b                   22.857(2)
_cell_length_c                   9.176(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3752.2(13)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4258
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      18.986
_cell_measurement_theta_min      2.277
_shelx_estimated_absorpt_T_max   0.916
_shelx_estimated_absorpt_T_min   0.884
_exptl_absorpt_coefficient_mu    0.678
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            white
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    0.863
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1000
_exptl_crystal_size_max          0.186
_exptl_crystal_size_mid          0.163
_exptl_crystal_size_min          0.132
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0565
_diffrn_reflns_av_unetI/netI     0.0850
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            23412
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.575
_diffrn_reflns_theta_min         1.445
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.784
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.987
_reflns_number_gt                4882
_reflns_number_total             8619
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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       'SAINT v7.34A (Bruker, 200?)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v7.34A (Bruker, 200?)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.250
_refine_diff_density_min         -0.162
_refine_diff_density_rms         0.036
_refine_ls_abs_structure_details 
;
 Flack x determined using 1592 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.032(11)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.834
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     295
_refine_ls_number_reflns         8619
_refine_ls_number_restraints     127
_refine_ls_R_factor_all          0.0728
_refine_ls_R_factor_gt           0.0420
_refine_ls_restrained_S_all      0.874
_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)+(0.0356P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0877
_refine_ls_wR_factor_ref         0.0946
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C1-C2
 1.54 with sigma of 0.02
3. Rigid bond restraints
 C1
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.015
4. Uiso/Uaniso restraints and constraints
C15 \\sim C14 \\sim C18 \\sim C11 \\sim C19 \\sim C22 \\sim C17 \\sim C20 \\sim
C21 \\sim C16 \\sim C7 \\sim C10 \\sim C9 \\sim C23 \\sim C8 \\sim C12 \\sim
C13 \\sim C1 \\sim C3 \\sim C4 \\sim C6 \\sim C2 \\sim C5: within 2A with sigma
of 0.01 and sigma for terminal atoms of 0.02
C5 \\sim N5: within 1.6A with sigma of 0.02 and sigma for terminal atoms of 0.03
Zn1: within 1.6A with sigma of 0.008 and sigma for terminal atoms of 0.01
C12 \\sim C13: within 1.6A with sigma of 0.001 and sigma for terminal atoms of
0.0015
O1 \\sim C7: within 2A with sigma of 0.006 and sigma for terminal atoms of 0.012
5. Others
 Fixed Sof: H6A(0.5) H6B(0.5)
6.a Ternary CH refined with riding coordinates:
 C14(H14)
6.b Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C5(H5A,H5B)
6.c Aromatic/amide H refined with riding coordinates:
 C22(H22), C17(H17), C20(H20), C21(H21), C16(H16), C10(H10), C9(H9), C23(H23),
 C12(H12), C13(H13), C3(H3)
6.d Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C)
;
_atom_sites_solution_hydrogens   geom
_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
Zn1 Zn 0.30489(2) 0.89946(2) 0.97625(4) 0.05994(15) Uani 1 1 d . U . . .
O4 O 0.10301(16) 0.51186(12) 0.0919(3) 0.0697(8) Uani 1 1 d . . . . .
N3 N -0.10595(16) 0.61220(13) 0.8934(3) 0.0535(8) Uani 1 1 d . . . . .
N1 N 0.00533(15) 0.60441(13) 0.8006(3) 0.0485(7) Uani 1 1 d . . . . .
C15 C 0.0936(2) 0.56258(15) 0.6236(4) 0.0471(8) Uani 1 1 d . U . . .
O3 O 0.16179(18) 0.43770(12) 0.1995(3) 0.0825(9) Uani 1 1 d . . . . .
C14 C 0.08365(19) 0.58768(15) 0.7751(4) 0.0498(9) Uani 1 1 d . U . . .
H14 H 0.0948 0.5559 0.8436 0.060 Uiso 1 1 calc R . . . .
O1 O 0.2665(2) 0.82729(16) 0.8864(4) 0.1163(13) Uani 1 1 d . U . . .
C18 C 0.1146(2) 0.51183(17) 0.3510(4) 0.0573(10) Uani 1 1 d . U . . .
C11 C 0.1337(2) 0.63878(16) 0.8178(4) 0.0558(9) Uani 1 1 d . U . . .
C19 C 0.1257(2) 0.48585(19) 0.2011(5) 0.0622(10) Uani 1 1 d . U . . .
C22 C -0.04006(19) 0.58408(14) 0.8993(4) 0.0463(9) Uani 1 1 d . U . . .
H22 H -0.0285 0.5543 0.9647 0.056 Uiso 1 1 calc R . . . .
N2 N -0.0291(2) 0.64765(15) 0.7261(4) 0.0740(10) Uani 1 1 d . . . . .
C17 C 0.1382(3) 0.48459(17) 0.4732(5) 0.0775(11) Uani 1 1 d . U . . .
H17 H 0.1614 0.4483 0.4665 0.093 Uiso 1 1 calc R . . . .
C20 C 0.0808(3) 0.56500(19) 0.3659(4) 0.0739(13) Uani 1 1 d . U . . .
H20 H 0.0647 0.5849 0.2832 0.089 Uiso 1 1 calc R . . . .
C21 C 0.0700(2) 0.58954(17) 0.4998(4) 0.0762(11) Uani 1 1 d . U . . .
H21 H 0.0460 0.6255 0.5066 0.091 Uiso 1 1 calc R . . . .
C16 C 0.1281(3) 0.51000(18) 0.6070(4) 0.0684(11) Uani 1 1 d . U . . .
H16 H 0.1456 0.4906 0.6894 0.082 Uiso 1 1 calc R . . . .
C7 C 0.2562(3) 0.7860(2) 0.9716(8) 0.1002(15) Uani 1 1 d . U . . .
C10 C 0.1458(3) 0.6463(2) 0.9643(5) 0.0922(14) Uani 1 1 d . U . . .
H10 H 0.1272 0.6191 1.0303 0.111 Uiso 1 1 calc R . . . .
O2 O 0.2692(3) 0.79110(18) 1.1058(5) 0.1319(16) Uani 1 1 d . . . . .
C9 C 0.1858(3) 0.6944(2) 1.0143(6) 0.1071(15) Uani 1 1 d . U . . .
H9 H 0.1925 0.7003 1.1137 0.128 Uiso 1 1 calc R . . . .
C23 C -0.0937(3) 0.65068(19) 0.7847(5) 0.0735(13) Uani 1 1 d . U . . .
H23 H -0.1297 0.6774 0.7545 0.088 Uiso 1 1 calc R . . . .
C8 C 0.2160(3) 0.73402(19) 0.9123(5) 0.0805(13) Uani 1 1 d . U . . .
C12 C 0.1706(3) 0.6727(2) 0.7264(5) 0.1179(15) Uani 1 1 d . U . . .
H12 H 0.1704 0.6639 0.6274 0.142 Uiso 1 1 calc R . . . .
C13 C 0.2106(3) 0.7226(2) 0.7771(5) 0.1178(15) Uani 1 1 d . U . . .
H13 H 0.2333 0.7473 0.7098 0.141 Uiso 1 1 calc R . . . .
N4 N 0.2282(3) 0.9513(2) 1.0725(5) 0.1031(14) Uani 1 1 d . . . . .
C1 C 0.1486(6) 0.8879(5) 1.1920(16) 0.290(6) Uani 1 1 d D U . . .
H1A H 0.1118 0.8718 1.1272 0.435 Uiso 1 1 calc GR . . . .
H1B H 0.1281 0.8905 1.2885 0.435 Uiso 1 1 calc GR . . . .
H1C H 0.1918 0.8631 1.1932 0.435 Uiso 1 1 calc GR . . . .
C3 C 0.1800(5) 1.0344(4) 1.1379(13) 0.192(4) Uani 1 1 d . U . . .
H3 H 0.1702 1.0742 1.1468 0.231 Uiso 1 1 calc R . . . .
C4 C 0.2346(4) 1.0130(3) 1.0681(11) 0.173(3) Uani 1 1 d . U . . .
C6 C 0.0000 1.0000 1.1876(12) 0.190(4) Uani 1 2 d S TU P . .
H6A H 0.0040 1.0343 1.1259 0.228 Uiso 0.5 1 calc R . . . .
H6B H -0.0040 0.9657 1.1259 0.228 Uiso 0.5 1 calc R . . . .
C2 C 0.1686(6) 0.9428(5) 1.1448(13) 0.187(4) Uani 1 1 d D U . . .
N5 N 0.1375(3) 0.9911(4) 1.1984(7) 0.149(2) Uani 1 1 d . U . . .
C5 C 0.0675(4) 0.9952(5) 1.2858(8) 0.202(4) Uani 1 1 d . U . . .
H5A H 0.0699 1.0292 1.3488 0.242 Uiso 1 1 calc R . . . .
H5B H 0.0627 0.9607 1.3468 0.242 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 N3 2.011(3) 3_567 ?
Zn1 O3 1.929(3) 4_556 ?
Zn1 O1 1.968(3) . ?
Zn1 N4 2.016(5) . ?
O4 C19 1.233(5) . ?
N3 Zn1 2.011(3) 3_467 ?
N3 C22 1.344(4) . ?
N3 C23 1.348(5) . ?
N1 C14 1.471(4) . ?
N1 C22 1.302(4) . ?
N1 N2 1.350(4) . ?
C15 C14 1.515(5) . ?
C15 C21 1.359(5) . ?
C15 C16 1.360(5) . ?
O3 Zn1 1.929(3) 4_546 ?
O3 C19 1.276(5) . ?
C14 C11 1.523(5) . ?
O1 C7 1.239(6) . ?
C18 C19 1.511(5) . ?
C18 C17 1.350(5) . ?
C18 C20 1.365(5) . ?
C11 C10 1.372(6) . ?
C11 C12 1.319(5) . ?
N2 C23 1.277(5) . ?
C17 C16 1.370(5) . ?
C20 C21 1.365(5) . ?
C7 O2 1.258(6) . ?
C7 C8 1.492(6) . ?
C10 C9 1.389(6) . ?
C9 C8 1.410(6) . ?
C8 C13 1.272(6) . ?
C12 C13 1.425(6) . ?
N4 C4 1.416(8) . ?
N4 C2 1.272(9) . ?
C1 C2 1.376(11) . ?
C3 C4 1.266(10) . ?
C3 N5 1.368(10) . ?
C6 C5 1.510(9) 2_575 ?
C6 C5 1.510(9) . ?
C2 N5 1.329(11) . ?
N5 C5 1.490(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
N3 Zn1 N4 110.91(14) 3_567 . ?
O3 Zn1 N3 108.19(13) 4_556 3_567 ?
O3 Zn1 O1 97.89(14) 4_556 . ?
O3 Zn1 N4 108.07(17) 4_556 . ?
O1 Zn1 N3 114.49(14) . 3_567 ?
O1 Zn1 N4 116.04(19) . . ?
C22 N3 Zn1 127.5(2) . 3_467 ?
C22 N3 C23 101.5(3) . . ?
C23 N3 Zn1 131.0(3) . 3_467 ?
C22 N1 C14 127.7(3) . . ?
C22 N1 N2 109.2(3) . . ?
N2 N1 C14 122.9(3) . . ?
C21 C15 C14 124.0(3) . . ?
C21 C15 C16 116.6(3) . . ?
C16 C15 C14 119.4(3) . . ?
C19 O3 Zn1 123.8(3) . 4_546 ?
N1 C14 C15 110.9(3) . . ?
N1 C14 C11 108.7(3) . . ?
C15 C14 C11 117.2(3) . . ?
C7 O1 Zn1 115.2(4) . . ?
C17 C18 C19 122.3(4) . . ?
C17 C18 C20 117.8(4) . . ?
C20 C18 C19 119.9(4) . . ?
C10 C11 C14 116.1(3) . . ?
C12 C11 C14 125.5(3) . . ?
C12 C11 C10 118.1(4) . . ?
O4 C19 O3 125.0(4) . . ?
O4 C19 C18 120.4(4) . . ?
O3 C19 C18 114.5(4) . . ?
N1 C22 N3 110.4(3) . . ?
C23 N2 N1 103.8(3) . . ?
C18 C17 C16 120.5(4) . . ?
C21 C20 C18 121.2(4) . . ?
C15 C21 C20 121.5(3) . . ?
C15 C16 C17 122.3(4) . . ?
O1 C7 O2 121.3(5) . . ?
O1 C7 C8 116.6(5) . . ?
O2 C7 C8 121.2(5) . . ?
C11 C10 C9 120.2(4) . . ?
C10 C9 C8 119.1(4) . . ?
N2 C23 N3 115.0(4) . . ?
C9 C8 C7 117.1(5) . . ?
C13 C8 C7 123.8(5) . . ?
C13 C8 C9 119.1(4) . . ?
C11 C12 C13 120.9(4) . . ?
C8 C13 C12 121.4(4) . . ?
C4 N4 Zn1 121.2(5) . . ?
C2 N4 Zn1 135.3(7) . . ?
C2 N4 C4 103.5(7) . . ?
C4 C3 N5 110.7(8) . . ?
C3 C4 N4 108.0(8) . . ?
C5 C6 C5 106.7(8) 2_575 . ?
N4 C2 C1 121.4(10) . . ?
N4 C2 N5 114.8(9) . . ?
N5 C2 C1 122.1(10) . . ?
C3 N5 C5 129.9(10) . . ?
C2 N5 C3 102.6(7) . . ?
C2 N5 C5 127.1(10) . . ?
N5 C5 C6 110.8(6) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_a_sq_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 1838651'
_audit_update_record             
;
2018-04-20 deposited with the CCDC.
2018-09-05 downloaded from the CCDC.
;
_audit_creation_date             2018-03-31
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C48 H37 N10 O8 Zn2'
_chemical_formula_sum            'C48 H37 N10 O8 Zn2'
_chemical_formula_weight         1012.61
_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'
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'

_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.733(4)
_cell_length_b                   19.916(6)
_cell_length_c                   20.326(7)
_cell_angle_alpha                95.447(6)
_cell_angle_beta                 102.611(5)
_cell_angle_gamma                95.538(6)
_cell_volume                     4580(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4768
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      21.872
_cell_measurement_theta_min      2.405
_shelx_estimated_absorpt_T_max   0.916
_shelx_estimated_absorpt_T_min   0.851
_exptl_absorpt_coefficient_mu    0.557
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            white
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    0.734
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1038
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.16
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0484
_diffrn_reflns_av_unetI/netI     0.1349
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            34061
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        25.240
_diffrn_reflns_theta_max         28.334
_diffrn_reflns_theta_min         1.034
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8830
_reflns_number_total             22478
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.346
_refine_diff_density_min         -0.493
_refine_diff_density_rms         0.044
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.904
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     615
_refine_ls_number_reflns         22478
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1284
_refine_ls_R_factor_gt           0.0511
_refine_ls_restrained_S_all      0.904
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0516P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1242
_refine_ls_wR_factor_ref         0.1478
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C32(H32), C15(H15)
2.b Aromatic/amide H refined with riding coordinates:
 N23(H23), C7(H7), C39(H39), C10(H10), C31(H31), C28(H28), C27(H27), C17(H17),
 C30(H30), C0AA(H0AA), C21(H21), C18(H18), C8(H8), C34(H34), C22(H22), C11(H11),
  C37(H37), C36(H36), C13(H13), C35(H35), C14(H14), C40(H40), C41(H41),
 C46(H46), C45(H45), C3(H3), C4(H4), C6(H6), C2AA(H2AA)
2.c Idealised Me refined as rotating group:
 C43(H43A,H43B,H43C), C2(H2A,H2B,H2C)
;
_atom_sites_solution_hydrogens   geom
_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
Zn1 Zn 0.50179(3) 0.34033(2) 0.95404(2) 0.05552(12) Uani 1 1 d . . . . .
Zn2 Zn 0.56873(3) 0.65936(2) 0.49247(2) 0.05608(12) Uani 1 1 d . . . . .
O4 O 0.4664(2) 0.45391(13) 0.91315(12) 0.0762(7) Uani 1 1 d . . . . .
C25 C 0.4237(3) 0.41553(19) 0.86023(19) 0.0610(9) Uani 1 1 d . . . . .
C32 C 0.2385(2) 0.52668(16) 0.60697(15) 0.0559(8) Uani 1 1 d . . . . .
H32 H 0.2309 0.4889 0.5711 0.067 Uiso 1 1 calc R . . . .
C33 C 0.1166(3) 0.55180(16) 0.59848(16) 0.0577(9) Uani 1 1 d . . . . .
C15 C 1.2266(2) 0.47458(15) 1.09979(16) 0.0548(8) Uani 1 1 d . . . . .
H15 H 1.2353 0.5127 1.0734 0.066 Uiso 1 1 calc R . . . .
N9 N 1.2899(2) 0.42110(12) 1.07375(13) 0.0553(7) Uani 1 1 d . . . . .
N6 N 0.3232(2) 0.58057(14) 0.59397(13) 0.0562(7) Uani 1 1 d . . . . .
O3 O 0.42167(19) 0.35019(12) 0.85654(11) 0.0714(6) Uani 1 1 d . . . . .
C29 C 0.2848(2) 0.49927(16) 0.67476(17) 0.0540(8) Uani 1 1 d . . . . .
O6 O 1.48768(18) 0.64861(12) 1.39355(11) 0.0677(6) Uani 1 1 d . . . . .
C16 C 1.2830(2) 0.50120(16) 1.17318(16) 0.0537(8) Uani 1 1 d . . . . .
C19 C 1.3928(2) 0.55470(17) 1.30741(15) 0.0528(8) Uani 1 1 d . . . . .
C12 C 1.0955(3) 0.44926(16) 1.08385(17) 0.0583(8) Uani 1 1 d . . . . .
N24 N 1.3948(2) 0.36476(13) 1.01688(13) 0.0567(7) Uani 1 1 d . . . . .
C48 C -0.1051(3) 0.59878(17) 0.57721(17) 0.0636(9) Uani 1 1 d . . . . .
N23 N 1.2804(3) 0.35653(15) 1.09155(15) 0.0851(10) Uani 1 1 d . . . . .
H23 H 1.2413 0.3406 1.1190 0.102 Uiso 1 1 calc R . . . .
C7 C 0.3380(3) 0.64448(16) 0.62551(16) 0.0581(9) Uani 1 1 d . . . . .
H7 H 0.3016 0.6615 0.6588 0.070 Uiso 1 1 calc R . . . .
O5 O 1.4804(2) 0.54430(12) 1.42416(11) 0.0789(7) Uani 1 1 d . . . . .
C39 C 0.3911(3) 0.57526(17) 0.54862(16) 0.0559(8) Uani 1 1 d . . . . .
H39 H 0.3948 0.5359 0.5211 0.067 Uiso 1 1 calc R . . . .
C26 C 0.3715(2) 0.44447(16) 0.79588(16) 0.0519(8) Uani 1 1 d . . . . .
C10 C 1.3585(2) 0.42522(16) 1.03017(15) 0.0540(8) Uani 1 1 d . . . . .
H10 H 1.3786 0.4643 1.0115 0.065 Uiso 1 1 calc R . . . .
C31 C 0.3692(3) 0.51374(16) 0.79660(17) 0.0631(9) Uani 1 1 d . . . . .
H31 H 0.3969 0.5423 0.8371 0.076 Uiso 1 1 calc R . . . .
C28 C 0.2867(3) 0.42946(17) 0.67401(17) 0.0626(9) Uani 1 1 d . . . . .
H28 H 0.2593 0.4010 0.6335 0.075 Uiso 1 1 calc R . . . .
C27 C 0.3296(3) 0.40217(17) 0.73409(17) 0.0652(9) Uani 1 1 d . . . . .
H27 H 0.3305 0.3555 0.7332 0.078 Uiso 1 1 calc R . . . .
C17 C 1.3177(3) 0.57073(17) 1.19008(17) 0.0612(9) Uani 1 1 d . . . . .
H17 H 1.3034 0.5996 1.1566 0.073 Uiso 1 1 calc R . . . .
O1 O 0.6721(2) 0.36567(14) 0.97050(15) 0.0947(9) Uani 1 1 d . . . . .
C20 C 1.4575(3) 0.5840(2) 1.37951(19) 0.0644(9) Uani 1 1 d . . . . .
C47 C 0.7742(3) 0.62544(17) 0.5651(2) 0.0696(10) Uani 1 1 d . . . . .
O7 O 0.7252(2) 0.62986(13) 0.50348(13) 0.0843(8) Uani 1 1 d . . . . .
O8 O 0.7346(2) 0.64312(15) 0.61468(15) 0.1005(9) Uani 1 1 d . . . . .
C30 C 0.3247(3) 0.54145(17) 0.73604(18) 0.0669(9) Uani 1 1 d . . . . .
H30 H 0.3221 0.5880 0.7370 0.080 Uiso 1 1 calc R . . . .
C0AA C 0.9178(3) 0.39761(17) 1.00254(19) 0.0750(10) Uani 1 1 d . . . . .
H0AA H 0.8814 0.3781 0.9586 0.090 Uiso 1 1 calc R . . . .
C1AA C 0.7215(3) 0.37859(18) 1.0324(2) 0.0748(11) Uani 1 1 d . . . . .
N3 N 0.5990(3) 0.76390(14) 0.51618(16) 0.0733(8) Uani 1 1 d . . . . .
C21 C 1.3558(3) 0.48625(17) 1.29079(19) 0.0675(10) Uani 1 1 d . . . . .
H21 H 1.3674 0.4577 1.3247 0.081 Uiso 1 1 calc R . . . .
C18 C 1.3731(3) 0.59732(17) 1.25594(18) 0.0661(9) Uani 1 1 d . . . . .
H18 H 1.3975 0.6437 1.2662 0.079 Uiso 1 1 calc R . . . .
N1 N 0.4681(3) 0.23588(14) 0.94240(17) 0.0801(9) Uani 1 1 d . . . . .
C8 C 1.3453(3) 0.32480(19) 1.05667(19) 0.0795(11) Uani 1 1 d . . . . .
H8 H 1.3565 0.2794 1.0589 0.095 Uiso 1 1 calc R . . . .
C34 C 0.0706(3) 0.57935(19) 0.53915(18) 0.0818(11) Uani 1 1 d . . . . .
H34 H 0.1149 0.5831 0.5066 0.098 Uiso 1 1 calc R . . . .
C22 C 1.3012(3) 0.45860(18) 1.22437(18) 0.0723(10) Uani 1 1 d . . . . .
H22 H 1.2771 0.4122 1.2143 0.087 Uiso 1 1 calc R . . . .
N38 N 0.4156(3) 0.67716(19) 0.59857(19) 0.1149(12) Uani 1 1 d . . . . .
O2 O 0.6718(2) 0.36802(15) 1.07974(16) 0.1099(10) Uani 1 1 d . . . . .
C11 C 1.0394(3) 0.41969(19) 1.01896(19) 0.0769(11) Uani 1 1 d . . . . .
H11 H 1.0826 0.4144 0.9859 0.092 Uiso 1 1 calc R . . . .
C9 C 0.8519(3) 0.40459(17) 1.0509(2) 0.0651(9) Uani 1 1 d . . . . .
C37 C 0.0497(3) 0.54893(19) 0.64609(18) 0.0834(12) Uani 1 1 d . . . . .
H37 H 0.0786 0.5309 0.6862 0.100 Uiso 1 1 calc R . . . .
C36 C -0.0601(3) 0.5723(2) 0.63581(19) 0.0896(13) Uani 1 1 d . . . . .
H36 H -0.1033 0.5699 0.6690 0.108 Uiso 1 1 calc R . . . .
C13 C 1.0263(3) 0.4574(2) 1.13151(19) 0.0857(11) Uani 1 1 d . . . . .
H13 H 1.0608 0.4782 1.1752 0.103 Uiso 1 1 calc R . . . .
C1 C 0.5126(4) 0.1882(2) 0.9786(2) 0.0839(11) Uani 1 1 d . . . . .
C35 C -0.0408(3) 0.60143(18) 0.52776(18) 0.0769(11) Uani 1 1 d . . . . .
H35 H -0.0716 0.6179 0.4871 0.092 Uiso 1 1 calc R . . . .
N2 N 0.4583(4) 0.12594(17) 0.9523(2) 0.1171(13) Uani 1 1 d . . . . .
C42 C 0.5326(4) 0.8117(2) 0.4947(2) 0.0818(11) Uani 1 1 d . . . . .
N4 N 0.5859(3) 0.87396(16) 0.5207(2) 0.1055(12) Uani 1 1 d . . . . .
C44 C 0.5417(4) 0.9381(2) 0.5102(3) 0.1110(16) Uani 1 1 d . . . . .
C14 C 0.9067(3) 0.4346(2) 1.1142(2) 0.0928(13) Uani 1 1 d . . . . .
H14 H 0.8628 0.4401 1.1469 0.111 Uiso 1 1 calc R . . . .
C5 C 0.4787(5) 0.0627(2) 0.9785(3) 0.1171(17) Uani 1 1 d . . . . .
C43 C 0.4159(4) 0.7981(2) 0.4497(3) 0.169(3) Uani 1 1 d . . . . .
H43A H 0.4222 0.8002 0.4036 0.253 Uiso 1 1 calc GR . . . .
H43B H 0.3678 0.8314 0.4618 0.253 Uiso 1 1 calc GR . . . .
H43C H 0.3808 0.7536 0.4540 0.253 Uiso 1 1 calc GR . . . .
C40 C 0.6943(5) 0.7978(2) 0.5578(3) 0.157(2) Uani 1 1 d . . . . .
H40 H 0.7570 0.7780 0.5814 0.189 Uiso 1 1 calc R . . . .
C2 C 0.6059(5) 0.2009(2) 1.0400(3) 0.202(3) Uani 1 1 d . . . . .
H2A H 0.6809 0.2026 1.0282 0.303 Uiso 1 1 calc GR . . . .
H2B H 0.5983 0.1650 1.0678 0.303 Uiso 1 1 calc GR . . . .
H2C H 0.6000 0.2434 1.0647 0.303 Uiso 1 1 calc GR . . . .
C41 C 0.6874(5) 0.8656(3) 0.5611(4) 0.195(3) Uani 1 1 d . . . . .
H41 H 0.7434 0.8997 0.5869 0.235 Uiso 1 1 calc R . . . .
C46 C 0.4212(8) 1.0236(3) 0.5310(4) 0.266(5) Uani 1 1 d . . . . .
H46 H 0.3643 1.0372 0.5531 0.319 Uiso 1 1 calc R . . . .
C45 C 0.4668(8) 0.9612(3) 0.5425(4) 0.267(5) Uani 1 1 d . . . . .
H45 H 0.4422 0.9360 0.5742 0.320 Uiso 1 1 calc R . . . .
N5 N 0.4519(2) 0.63543(14) 0.54948(13) 0.0569(7) Uani 1 1 d . . . . .
C3 C 0.3776(6) 0.2024(2) 0.8930(3) 0.190(3) Uani 1 1 d . . . . .
H3 H 0.3295 0.2227 0.8600 0.228 Uiso 1 1 calc R . . . .
C4 C 0.3676(7) 0.1346(3) 0.8991(4) 0.227(4) Uani 1 1 d . . . . .
H4 H 0.3112 0.1010 0.8727 0.272 Uiso 1 1 calc R . . . .
C6 C 0.4196(8) 0.0370(4) 1.0176(5) 0.256(5) Uani 1 1 d . . . . .
H6 H 0.3629 0.0606 1.0319 0.307 Uiso 1 1 calc R . . . .
C2AA C 0.5596(9) 0.0292(4) 0.9600(4) 0.276(6) Uani 1 1 d . . . . .
H2AA H 0.6044 0.0479 0.9322 0.332 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O3 2.036(2) . ?
Zn1 N24 2.036(2) 1_455 ?
Zn1 O1 1.959(2) . ?
Zn1 N1 2.061(3) . ?
Zn2 O6 2.009(2) 1_454 ?
Zn2 O7 1.954(2) . ?
Zn2 N3 2.070(3) . ?
Zn2 N5 2.030(2) . ?
O4 C25 1.236(4) . ?
C25 O3 1.294(4) . ?
C25 C26 1.510(4) . ?
C32 C33 1.540(4) . ?
C32 N6 1.474(4) . ?
C32 C29 1.538(4) . ?
C33 C34 1.395(4) . ?
C33 C37 1.374(4) . ?
C15 N9 1.478(3) . ?
C15 C16 1.515(4) . ?
C15 C12 1.526(4) . ?
N9 N23 1.369(3) . ?
N9 C10 1.324(3) . ?
N6 C7 1.347(4) . ?
N6 C39 1.347(3) . ?
C29 C28 1.391(4) . ?
C29 C30 1.395(4) . ?
O6 Zn2 2.009(2) 1_656 ?
O6 C20 1.289(4) . ?
C16 C17 1.393(4) . ?
C16 C22 1.398(4) . ?
C19 C20 1.527(5) . ?
C19 C21 1.377(4) . ?
C19 C18 1.403(4) . ?
C12 C11 1.385(4) . ?
C12 C13 1.400(4) . ?
N24 Zn1 2.036(2) 1_655 ?
N24 C10 1.338(3) . ?
N24 C8 1.365(4) . ?
C48 C47 1.539(4) 1_455 ?
C48 C36 1.369(4) . ?
C48 C35 1.384(4) . ?
N23 C8 1.313(4) . ?
C7 N38 1.312(4) . ?
O5 C20 1.262(4) . ?
C39 N5 1.331(4) . ?
C26 C31 1.381(4) . ?
C26 C27 1.407(4) . ?
C31 C30 1.413(4) . ?
C28 C27 1.397(4) . ?
C17 C18 1.384(4) . ?
O1 C1AA 1.255(4) . ?
C47 C48 1.539(4) 1_655 ?
C47 O7 1.274(4) . ?
C47 O8 1.235(4) . ?
C0AA C11 1.409(4) . ?
C0AA C9 1.382(4) . ?
C1AA O2 1.253(4) . ?
C1AA C9 1.521(5) . ?
N3 C42 1.333(4) . ?
N3 C40 1.325(5) . ?
C21 C22 1.396(4) . ?
N1 C1 1.333(4) . ?
N1 C3 1.360(6) . ?
C34 C35 1.397(4) . ?
N38 N5 1.402(4) . ?
C9 C14 1.358(5) . ?
C37 C36 1.392(4) . ?
C13 C14 1.389(5) . ?
C1 N2 1.342(5) . ?
C1 C2 1.453(6) . ?
N2 C5 1.435(5) . ?
N2 C4 1.378(6) . ?
C42 N4 1.338(5) . ?
C42 C43 1.456(6) . ?
N4 C44 1.441(5) . ?
N4 C41 1.326(6) . ?
C44 C46 1.299(6) 2_676 ?
C44 C45 1.299(7) . ?
C5 C6 1.273(7) . ?
C5 C2AA 1.310(7) . ?
C40 C41 1.356(6) . ?
C46 C44 1.299(6) 2_676 ?
C46 C45 1.420(7) . ?
C3 C4 1.364(6) . ?
C6 C2AA 1.462(7) 2_657 ?
C2AA C6 1.462(7) 2_657 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Zn1 N1 94.87(11) . . ?
N24 Zn1 O3 109.75(10) 1_455 . ?
N24 Zn1 N1 100.21(11) 1_455 . ?
O1 Zn1 O3 110.73(10) . . ?
O1 Zn1 N24 127.18(12) . 1_455 ?
O1 Zn1 N1 108.61(12) . . ?
O6 Zn2 N3 102.37(11) 1_454 . ?
O6 Zn2 N5 110.45(10) 1_454 . ?
O7 Zn2 O6 109.98(10) . 1_454 ?
O7 Zn2 N3 104.89(11) . . ?
O7 Zn2 N5 125.31(10) . . ?
N5 Zn2 N3 100.72(11) . . ?
O4 C25 O3 123.0(3) . . ?
O4 C25 C26 120.0(3) . . ?
O3 C25 C26 117.0(3) . . ?
N6 C32 C33 109.4(2) . . ?
N6 C32 C29 111.6(2) . . ?
C29 C32 C33 115.3(2) . . ?
C34 C33 C32 118.5(3) . . ?
C37 C33 C32 123.9(3) . . ?
C37 C33 C34 117.6(3) . . ?
N9 C15 C16 111.5(2) . . ?
N9 C15 C12 109.2(3) . . ?
C16 C15 C12 116.2(2) . . ?
N23 N9 C15 122.1(2) . . ?
C10 N9 C15 128.1(3) . . ?
C10 N9 N23 109.7(2) . . ?
C7 N6 C32 122.5(2) . . ?
C39 N6 C32 126.7(3) . . ?
C39 N6 C7 110.7(3) . . ?
C25 O3 Zn1 100.3(2) . . ?
C28 C29 C32 117.9(3) . . ?
C28 C29 C30 119.4(3) . . ?
C30 C29 C32 122.7(3) . . ?
C20 O6 Zn2 103.3(2) . 1_656 ?
C17 C16 C15 118.6(3) . . ?
C17 C16 C22 119.0(3) . . ?
C22 C16 C15 122.4(3) . . ?
C21 C19 C20 121.3(3) . . ?
C21 C19 C18 118.5(3) . . ?
C18 C19 C20 120.1(3) . . ?
C11 C12 C15 119.6(3) . . ?
C11 C12 C13 117.5(3) . . ?
C13 C12 C15 122.8(3) . . ?
C10 N24 Zn1 127.7(2) . 1_655 ?
C10 N24 C8 103.3(2) . . ?
C8 N24 Zn1 129.0(2) . 1_655 ?
C36 C48 C47 121.4(3) . 1_455 ?
C36 C48 C35 119.3(3) . . ?
C35 C48 C47 119.3(3) . 1_455 ?
C8 N23 N9 103.4(3) . . ?
N38 C7 N6 104.2(3) . . ?
N5 C39 N6 109.1(3) . . ?
C31 C26 C25 119.9(3) . . ?
C31 C26 C27 119.1(3) . . ?
C27 C26 C25 120.9(3) . . ?
N9 C10 N24 109.9(3) . . ?
C26 C31 C30 120.3(3) . . ?
C29 C28 C27 120.1(3) . . ?
C28 C27 C26 120.8(3) . . ?
C18 C17 C16 120.9(3) . . ?
C1AA O1 Zn1 113.3(2) . . ?
O6 C20 C19 119.5(3) . . ?
O5 C20 O6 121.3(3) . . ?
O5 C20 C19 119.2(3) . . ?
O7 C47 C48 116.0(3) . 1_655 ?
O8 C47 C48 118.7(3) . 1_655 ?
O8 C47 O7 125.2(3) . . ?
C47 O7 Zn2 113.1(2) . . ?
C29 C30 C31 120.4(3) . . ?
C9 C0AA C11 120.7(4) . . ?
O1 C1AA C9 117.8(4) . . ?
O2 C1AA O1 124.2(4) . . ?
O2 C1AA C9 117.9(4) . . ?
C42 N3 Zn2 130.1(3) . . ?
C40 N3 Zn2 125.2(3) . . ?
C40 N3 C42 104.7(3) . . ?
C19 C21 C22 121.7(3) . . ?
C17 C18 C19 120.4(3) . . ?
C1 N1 Zn1 133.2(3) . . ?
C1 N1 C3 105.4(3) . . ?
C3 N1 Zn1 121.2(3) . . ?
N23 C8 N24 113.6(3) . . ?
C33 C34 C35 121.2(3) . . ?
C21 C22 C16 119.5(3) . . ?
C7 N38 N5 112.6(3) . . ?
C12 C11 C0AA 120.7(3) . . ?
C0AA C9 C1AA 119.7(4) . . ?
C14 C9 C0AA 118.5(3) . . ?
C14 C9 C1AA 121.9(3) . . ?
C33 C37 C36 121.6(3) . . ?
C48 C36 C37 120.5(3) . . ?
C14 C13 C12 120.7(4) . . ?
N1 C1 N2 111.6(4) . . ?
N1 C1 C2 125.1(4) . . ?
N2 C1 C2 123.3(4) . . ?
C48 C35 C34 119.8(3) . . ?
C1 N2 C5 127.6(4) . . ?
C1 N2 C4 106.7(4) . . ?
C4 N2 C5 125.2(4) . . ?
N3 C42 N4 111.4(4) . . ?
N3 C42 C43 124.5(4) . . ?
N4 C42 C43 124.1(4) . . ?
C42 N4 C44 127.8(4) . . ?
C41 N4 C42 106.4(4) . . ?
C41 N4 C44 125.7(4) . . ?
C46 C44 N4 120.6(5) 2_676 . ?
C45 C44 N4 122.2(5) . . ?
C45 C44 C46 117.1(5) . 2_676 ?
C9 C14 C13 121.9(3) . . ?
C6 C5 N2 122.7(6) . . ?
C6 C5 C2AA 118.8(5) . . ?
C2AA C5 N2 118.4(6) . . ?
N3 C40 C41 110.3(4) . . ?
N4 C41 C40 107.1(5) . . ?
C44 C46 C45 120.6(6) 2_676 . ?
C44 C45 C46 122.2(6) . . ?
C39 N5 Zn2 127.5(2) . . ?
C39 N5 N38 103.4(3) . . ?
N38 N5 Zn2 129.1(3) . . ?
N1 C3 C4 110.1(5) . . ?
C3 C4 N2 106.0(5) . . ?
C5 C6 C2AA 120.3(6) . 2_657 ?
C5 C2AA C6 120.9(6) . 2_657 ?

_olex2_submission_special_instructions 'No special instructions were received'
