# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1835561'
_audit_update_record             
;
2018-06-01 deposited with the CCDC.
2018-06-18 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C64 H74 Mn2 N6 O10 Si2'
_chemical_formula_sum            'C64 H74 Mn2 N6 O10 Si2'
_chemical_formula_iupac          ?
_chemical_formula_weight         1253.35

_chemical_melting_point          ?

_space_group_crystal_system      triclinic
_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                   8.7239(2)
_cell_length_b                   13.9878(4)
_cell_length_c                   14.5801(4)
_cell_angle_alpha                98.608(2)
_cell_angle_beta                 100.9110(10)
_cell_angle_gamma                104.0960(10)
_cell_volume                     1658.23(8)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    4005
_cell_measurement_theta_min      1.8738
_cell_measurement_theta_max      30.1379
_cell_measurement_temperature    296.(2)

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_crystal_density_diffrn    1.255
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             658

_exptl_absorpt_coefficient_mu    0.475
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2012/1 (Bruker AXS Inc.)'
_exptl_absorpt_correction_T_min  0.6917
_exptl_absorpt_correction_T_max  0.7452

_exptl_special_details           
;
;

_diffrn_ambient_temperature      296.(2)

_diffrn_source                   'Sealed tube'
_diffrn_source_type              'Fine Focus'

_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  Graphite

_diffrn_measurement_device_type  'Bruker Kappa APEX II'
_diffrn_measurement_method       'phi and omega scan'

_diffrn_detector_area_resol_mean 8.3333

_diffrn_reflns_number            44511
_diffrn_reflns_av_R_equivalents  0.0397
_diffrn_reflns_av_unetI/netI     0.0206
_diffrn_reflns_theta_min         1.45
_diffrn_reflns_theta_max         25.07
_diffrn_reflns_theta_full        25.07
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17

_refine_special_details          
;
;

_reflns_number_total             5899
_reflns_number_gt                5305
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0350
_refine_ls_R_factor_gt           0.0301
_refine_ls_wR_factor_gt          0.0805
_refine_ls_wR_factor_ref         0.0849
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.026
_refine_ls_number_reflns         5899
_refine_ls_number_parameters     385
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0398P)²+0.6933P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.281
_refine_diff_density_min         -0.303
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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'
Mn Mn 0.3368 0.7283 '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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       'APEX2 v2014.11-0 (Bruker AXS)'
_computing_cell_refinement       'APEX2 v2014.11-0 (Bruker AXS)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn Mn1 0.68015(3) 0.74768(2) 0.81555(2) 0.03259(9) Uani d . . . 1 . .
Si Si1 0.90023(8) 0.15027(4) 0.69156(4) 0.05223(15) Uani d . . . 1 . .
O O5 0.92337(14) 0.81808(9) 0.91652(8) 0.0422(3) Uani d . . . 1 . .
H H5A 0.9927 0.8536 0.8888 0.063 Uiso d U . R 1 . .
H H5B 0.9707 0.7717 0.9324 0.063 Uiso d U . R 1 . .
O O4 1.24265(15) 0.20681(10) 0.30564(9) 0.0461(3) Uani d . . . 1 . .
O O1 0.74345(15) 0.61014(10) 0.78270(9) 0.0479(3) Uani d . . . 1 . .
O O2 0.95178(15) 0.63185(10) 0.90674(10) 0.0501(3) Uani d . . . 1 . .
O O3 0.98217(16) 0.13054(11) 0.23457(9) 0.0526(3) Uani d . . . 1 . .
N N2 0.39046(15) 0.71585(10) 0.76086(9) 0.0327(3) Uani d . . . 1 . .
N N1 0.62681(16) 0.89837(11) 0.85459(10) 0.0384(3) Uani d . . . 1 . .
N N3 0.56946(17) 0.68836(11) 0.93154(10) 0.0398(3) Uani d . . . 1 . .
C C2 0.8648(2) 0.47738(13) 0.79529(12) 0.0382(4) Uani d . . . 1 . .
C C1 0.8533(2) 0.58145(13) 0.83105(12) 0.0386(4) Uani d . . . 1 . .
C C16 1.0975(2) 0.16507(13) 0.30637(12) 0.0373(4) Uani d . . . 1 . .
C C24 0.41138(19) 0.67816(12) 0.92632(12) 0.0351(4) Uani d . . . 1 . .
C C21 0.47921(19) 0.90197(12) 0.81020(12) 0.0356(4) Uani d . . . 1 . .
C C22 0.3805(2) 0.81251(12) 0.73277(12) 0.0379(4) Uani d . . . 1 . .
H H22A 0.2678 0.8136 0.7188 0.045 Uiso calc U . R 1 . .
H H22B 0.4197 0.8171 0.6751 0.045 Uiso calc U . R 1 . .
C C10 0.9684(2) 0.14941(14) 0.57685(13) 0.0451(4) Uani d . . . 1 . .
C C13 1.0593(2) 0.15683(13) 0.40194(12) 0.0372(4) Uani d . . . 1 . .
C C7 0.9516(2) 0.43153(14) 0.85532(13) 0.0445(4) Uani d . . . 1 . .
H H7 1.0058 0.4661 0.9171 0.053 Uiso calc U . R 1 . .
C C29 0.3097(2) 0.62567(13) 0.67840(13) 0.0432(4) Uani d . . . 1 . .
C C6 0.9586(2) 0.33470(14) 0.82441(13) 0.0461(4) Uani d . . . 1 . .
H H6 1.0148 0.3046 0.8669 0.055 Uiso calc U . R 1 . .
C C11 0.8735(2) 0.08588(14) 0.49274(13) 0.0444(4) Uani d . . . 1 . .
H H11 0.7779 0.0393 0.494 0.053 Uiso calc U . R 1 . .
C C12 0.9171(2) 0.08988(14) 0.40660(13) 0.0421(4) Uani d . . . 1 . .
H H12 0.8497 0.0468 0.3511 0.051 Uiso calc U . R 1 . .
C C20 0.4225(2) 0.98444(14) 0.83313(13) 0.0454(4) Uani d . . . 1 . .
H H20 0.3173 0.9837 0.8045 0.054 Uiso calc U . R 1 . .
C C23 0.3149(2) 0.70767(14) 0.84370(12) 0.0400(4) Uani d . . . 1 . .
H H23A 0.2091 0.6584 0.8219 0.048 Uiso calc U . R 1 . .
H H23B 0.2974 0.7721 0.8664 0.048 Uiso calc U . R 1 . .
C C25 0.3383(2) 0.64624(16) 0.99674(14) 0.0513(5) Uani d . . . 1 . .
H H25 0.2283 0.6397 0.9918 0.062 Uiso calc U . R 1 . .
C C17 0.7228(2) 0.97977(15) 0.91883(14) 0.0480(4) Uani d . . . 1 . .
H H17 0.8252 0.9779 0.9498 0.058 Uiso calc U . R 1 . .
C C28 0.6557(2) 0.66429(17) 1.00662(14) 0.0538(5) Uani d . . . 1 . .
H H28 0.7649 0.6694 1.0096 0.065 Uiso calc U . R 1 . .
C C19 0.5236(3) 1.06779(15) 0.89889(15) 0.0543(5) Uani d . . . 1 . .
H H19 0.4882 1.1244 0.9143 0.065 Uiso calc U . R 1 . .
C C30 0.1341(2) 0.62229(17) 0.63305(16) 0.0613(6) Uani d . . . 1 . .
H H30A 0.0747 0.627 0.6819 0.092 Uiso calc U . R 1 . .
H H30B 0.0831 0.5601 0.5876 0.092 Uiso calc U . R 1 . .
H H30C 0.1346 0.6777 0.6013 0.092 Uiso calc U . R 1 . .
C C5 0.8849(3) 0.28120(14) 0.73248(13) 0.0468(4) Uani d . . . 1 . .
C C18 0.6767(3) 1.06623(15) 0.94116(15) 0.0547(5) Uani d . . . 1 . .
H H18 0.7482 1.1224 0.9841 0.066 Uiso calc U . R 1 . .
C C14 1.1590(3) 0.21778(17) 0.48570(15) 0.0595(6) Uani d . . . 1 . .
H H14 1.2578 0.2613 0.4847 0.071 Uiso calc U . R 1 . .
C C32 0.4094(3) 0.63039(17) 0.60293(14) 0.0596(5) Uani d . . . 1 . .
H H32A 0.4123 0.691 0.579 0.089 Uiso calc U . R 1 . .
H H32B 0.3605 0.573 0.5514 0.089 Uiso calc U . R 1 . .
H H32C 0.5182 0.6302 0.6309 0.089 Uiso calc U . R 1 . .
C C31 0.3117(3) 0.52977(15) 0.71671(17) 0.0617(6) Uani d . . . 1 . .
H H31A 0.4206 0.5345 0.7493 0.092 Uiso calc U . R 1 . .
H H31B 0.2737 0.4726 0.6646 0.092 Uiso calc U . R 1 . .
H H31C 0.2419 0.5221 0.7603 0.092 Uiso calc U . R 1 . .
C C27 0.5913(3) 0.63274(19) 1.07888(15) 0.0648(6) Uani d . . . 1 . .
H H27 0.6554 0.6173 1.1301 0.078 Uiso calc U . R 1 . .
C C3 0.7880(3) 0.42489(17) 0.70353(14) 0.0607(6) Uani d . . . 1 . .
H H3 0.7276 0.454 0.6622 0.073 Uiso calc U . R 1 . .
C C15 1.1131(3) 0.21456(17) 0.57149(15) 0.0660(6) Uani d . . . 1 . .
H H15 1.1811 0.2573 0.627 0.079 Uiso calc U . R 1 . .
C C26 0.4298(3) 0.6243(2) 1.07421(16) 0.0682(7) Uani d . . . 1 . .
H H26 0.3828 0.6039 1.1228 0.082 Uiso calc U . R 1 . .
C C4 0.8002(3) 0.32939(17) 0.67282(14) 0.0701(7) Uani d . . . 1 . .
H H4 0.7502 0.2962 0.6101 0.084 Uiso calc U . R 1 . .
C C9 1.0502(4) 0.12257(18) 0.78528(17) 0.0774(8) Uani d . . . 1 . .
H H9A 1.0511 0.0537 0.7683 0.116 Uiso calc U . R 1 . .
H H9B 1.0204 0.1334 0.8453 0.116 Uiso calc U . R 1 . .
H H9C 1.1564 0.1663 0.7906 0.116 Uiso calc U . R 1 . .
C C8 0.6978(4) 0.05814(19) 0.66876(19) 0.0813(8) Uani d . . . 1 . .
H H8A 0.6216 0.0758 0.6223 0.122 Uiso calc U . R 1 . .
H H8B 0.6619 0.0589 0.7271 0.122 Uiso calc U . R 1 . .
H H8C 0.7051 -0.008 0.6451 0.122 Uiso calc U . R 1 . .


_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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Mn1 O4 2_766 2.1354(12) ?
Mn1 O1 . 2.1395(12) ?
Mn1 O5 . 2.2371(12) ?
Mn1 N3 . 2.2647(14) ?
Mn1 N1 . 2.2809(14) ?
Mn1 N2 . 2.4091(13) ?
Si1 C8 . 1.852(3) ?
Si1 C9 . 1.859(3) ?
Si1 C10 . 1.8778(18) ?
Si1 C5 . 1.8841(19) ?
O5 H5A . 0.8852 ?
O5 H5B . 0.8855 ?
O4 C16 . 1.261(2) ?
O4 Mn1 2_766 2.1353(12) ?
O1 C1 . 1.262(2) ?
O2 C1 . 1.251(2) ?
O3 C16 . 1.247(2) ?
N2 C23 . 1.487(2) ?
N2 C22 . 1.488(2) ?
N2 C29 . 1.525(2) ?
N1 C17 . 1.340(2) ?
N1 C21 . 1.344(2) ?
N3 C24 . 1.338(2) ?
N3 C28 . 1.342(2) ?
C2 C7 . 1.380(2) ?
C2 C3 . 1.380(3) ?
C2 C1 . 1.505(2) ?
C16 C13 . 1.507(2) ?
C24 C25 . 1.381(2) ?
C24 C23 . 1.505(2) ?
C21 C20 . 1.383(2) ?
C21 C22 . 1.505(2) ?
C22 H22A . 0.97 ?
C22 H22B . 0.97 ?
C10 C11 . 1.382(3) ?
C10 C15 . 1.388(3) ?
C13 C14 . 1.378(3) ?
C13 C12 . 1.380(2) ?
C7 C6 . 1.382(3) ?
C7 H7 . 0.93 ?
C29 C32 . 1.526(3) ?
C29 C31 . 1.531(3) ?
C29 C30 . 1.536(3) ?
C6 C5 . 1.382(3) ?
C6 H6 . 0.93 ?
C11 C12 . 1.385(2) ?
C11 H11 . 0.93 ?
C12 H12 . 0.93 ?
C20 C19 . 1.379(3) ?
C20 H20 . 0.93 ?
C23 H23A . 0.97 ?
C23 H23B . 0.97 ?
C25 C26 . 1.374(3) ?
C25 H25 . 0.93 ?
C17 C18 . 1.378(3) ?
C17 H17 . 0.93 ?
C28 C27 . 1.365(3) ?
C28 H28 . 0.93 ?
C19 C18 . 1.368(3) ?
C19 H19 . 0.93 ?
C30 H30A . 0.96 ?
C30 H30B . 0.96 ?
C30 H30C . 0.96 ?
C5 C4 . 1.390(3) ?
C18 H18 . 0.93 ?
C14 C15 . 1.388(3) ?
C14 H14 . 0.93 ?
C32 H32A . 0.96 ?
C32 H32B . 0.96 ?
C32 H32C . 0.96 ?
C31 H31A . 0.96 ?
C31 H31B . 0.96 ?
C31 H31C . 0.96 ?
C27 C26 . 1.373(3) ?
C27 H27 . 0.93 ?
C3 C4 . 1.380(3) ?
C3 H3 . 0.93 ?
C15 H15 . 0.93 ?
C26 H26 . 0.93 ?
C4 H4 . 0.93 ?
C9 H9A . 0.96 ?
C9 H9B . 0.96 ?
C9 H9C . 0.96 ?
C8 H8A . 0.96 ?
C8 H8B . 0.96 ?
C8 H8C . 0.96 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O4 Mn1 O1 2_766 . 89.92(5) ?
O4 Mn1 O5 2_766 . 94.73(5) ?
O1 Mn1 O5 . . 90.40(5) ?
O4 Mn1 N3 2_766 . 173.03(5) ?
O1 Mn1 N3 . . 89.11(5) ?
O5 Mn1 N3 . . 92.18(5) ?
O4 Mn1 N1 2_766 . 89.71(5) ?
O1 Mn1 N1 . . 176.95(5) ?
O5 Mn1 N1 . . 86.62(5) ?
N3 Mn1 N1 . . 91.61(5) ?
O4 Mn1 N2 2_766 . 100.04(5) ?
O1 Mn1 N2 . . 109.12(5) ?
O5 Mn1 N2 . . 155.35(5) ?
N3 Mn1 N2 . . 73.79(5) ?
N1 Mn1 N2 . . 73.92(5) ?
C8 Si1 C9 . . 111.06(13) ?
C8 Si1 C10 . . 109.18(10) ?
C9 Si1 C10 . . 111.45(11) ?
C8 Si1 C5 . . 109.76(11) ?
C9 Si1 C5 . . 108.62(10) ?
C10 Si1 C5 . . 106.68(8) ?
Mn1 O5 H5A . . 111.3 ?
Mn1 O5 H5B . . 111.2 ?
H5A O5 H5B . . 102.7 ?
C16 O4 Mn1 . 2_766 124.65(11) ?
C1 O1 Mn1 . . 127.77(12) ?
C23 N2 C22 . . 107.36(13) ?
C23 N2 C29 . . 111.94(13) ?
C22 N2 C29 . . 112.15(13) ?
C23 N2 Mn1 . . 108.83(9) ?
C22 N2 Mn1 . . 101.13(9) ?
C29 N2 Mn1 . . 114.71(10) ?
C17 N1 C21 . . 118.06(15) ?
C17 N1 Mn1 . . 127.08(12) ?
C21 N1 Mn1 . . 114.80(11) ?
C24 N3 C28 . . 118.04(15) ?
C24 N3 Mn1 . . 118.89(11) ?
C28 N3 Mn1 . . 123.06(12) ?
C7 C2 C3 . . 118.41(17) ?
C7 C2 C1 . . 119.92(16) ?
C3 C2 C1 . . 121.66(16) ?
O2 C1 O1 . . 125.40(16) ?
O2 C1 C2 . . 117.48(15) ?
O1 C1 C2 . . 117.11(16) ?
O3 C16 O4 . . 125.50(16) ?
O3 C16 C13 . . 116.98(15) ?
O4 C16 C13 . . 117.52(15) ?
N3 C24 C25 . . 121.61(16) ?
N3 C24 C23 . . 118.33(14) ?
C25 C24 C23 . . 119.99(15) ?
N1 C21 C20 . . 121.72(16) ?
N1 C21 C22 . . 116.46(14) ?
C20 C21 C22 . . 121.81(15) ?
N2 C22 C21 . . 111.79(13) ?
N2 C22 H22A . . 109.3 ?
C21 C22 H22A . . 109.3 ?
N2 C22 H22B . . 109.3 ?
C21 C22 H22B . . 109.3 ?
H22A C22 H22B . . 107.9 ?
C11 C10 C15 . . 116.80(17) ?
C11 C10 Si1 . . 121.24(14) ?
C15 C10 Si1 . . 121.92(15) ?
C14 C13 C12 . . 118.26(16) ?
C14 C13 C16 . . 121.89(16) ?
C12 C13 C16 . . 119.79(16) ?
C2 C7 C6 . . 120.52(17) ?
C2 C7 H7 . . 119.7 ?
C6 C7 H7 . . 119.7 ?
N2 C29 C32 . . 109.09(14) ?
N2 C29 C31 . . 108.12(15) ?
C32 C29 C31 . . 107.95(17) ?
N2 C29 C30 . . 112.19(15) ?
C32 C29 C30 . . 109.58(17) ?
C31 C29 C30 . . 109.81(17) ?
C5 C6 C7 . . 122.15(17) ?
C5 C6 H6 . . 118.9 ?
C7 C6 H6 . . 118.9 ?
C10 C11 C12 . . 121.61(17) ?
C10 C11 H11 . . 119.2 ?
C12 C11 H11 . . 119.2 ?
C13 C12 C11 . . 120.94(17) ?
C13 C12 H12 . . 119.5 ?
C11 C12 H12 . . 119.5 ?
C19 C20 C21 . . 119.25(17) ?
C19 C20 H20 . . 120.4 ?
C21 C20 H20 . . 120.4 ?
N2 C23 C24 . . 115.34(13) ?
N2 C23 H23A . . 108.4 ?
C24 C23 H23A . . 108.4 ?
N2 C23 H23B . . 108.4 ?
C24 C23 H23B . . 108.4 ?
H23A C23 H23B . . 107.5 ?
C26 C25 C24 . . 119.41(17) ?
C26 C25 H25 . . 120.3 ?
C24 C25 H25 . . 120.3 ?
N1 C17 C18 . . 122.95(18) ?
N1 C17 H17 . . 118.5 ?
C18 C17 H17 . . 118.5 ?
N3 C28 C27 . . 123.33(18) ?
N3 C28 H28 . . 118.3 ?
C27 C28 H28 . . 118.3 ?
C18 C19 C20 . . 119.18(18) ?
C18 C19 H19 . . 120.4 ?
C20 C19 H19 . . 120.4 ?
C29 C30 H30A . . 109.5 ?
C29 C30 H30B . . 109.5 ?
H30A C30 H30B . . 109.5 ?
C29 C30 H30C . . 109.5 ?
H30A C30 H30C . . 109.5 ?
H30B C30 H30C . . 109.5 ?
C6 C5 C4 . . 116.34(17) ?
C6 C5 Si1 . . 121.21(14) ?
C4 C5 Si1 . . 122.46(15) ?
C19 C18 C17 . . 118.69(18) ?
C19 C18 H18 . . 120.7 ?
C17 C18 H18 . . 120.7 ?
C13 C14 C15 . . 120.41(19) ?
C13 C14 H14 . . 119.8 ?
C15 C14 H14 . . 119.8 ?
C29 C32 H32A . . 109.5 ?
C29 C32 H32B . . 109.5 ?
H32A C32 H32B . . 109.5 ?
C29 C32 H32C . . 109.5 ?
H32A C32 H32C . . 109.5 ?
H32B C32 H32C . . 109.5 ?
C29 C31 H31A . . 109.5 ?
C29 C31 H31B . . 109.5 ?
H31A C31 H31B . . 109.5 ?
C29 C31 H31C . . 109.5 ?
H31A C31 H31C . . 109.5 ?
H31B C31 H31C . . 109.5 ?
C28 C27 C26 . . 118.43(19) ?
C28 C27 H27 . . 120.8 ?
C26 C27 H27 . . 120.8 ?
C2 C3 C4 . . 120.36(19) ?
C2 C3 H3 . . 119.8 ?
C4 C3 H3 . . 119.8 ?
C14 C15 C10 . . 121.89(19) ?
C14 C15 H15 . . 119.1 ?
C10 C15 H15 . . 119.1 ?
C27 C26 C25 . . 119.15(18) ?
C27 C26 H26 . . 120.4 ?
C25 C26 H26 . . 120.4 ?
C3 C4 C5 . . 122.18(19) ?
C3 C4 H4 . . 118.9 ?
C5 C4 H4 . . 118.9 ?
Si1 C9 H9A . . 109.5 ?
Si1 C9 H9B . . 109.5 ?
H9A C9 H9B . . 109.5 ?
Si1 C9 H9C . . 109.5 ?
H9A C9 H9C . . 109.5 ?
H9B C9 H9C . . 109.5 ?
Si1 C8 H8A . . 109.5 ?
Si1 C8 H8B . . 109.5 ?
H8A C8 H8B . . 109.5 ?
Si1 C8 H8C . . 109.5 ?
H8A C8 H8C . . 109.5 ?
H8B C8 H8C . . 109.5 ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
O5 H5A O3 2_766 0.89 1.89 2.6308(17) 140.0 ?
O5 H5B O2 . 0.89 1.90 2.6616(18) 143.7 ?

####################################################################### 
# 
# 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_5
_database_code_depnum_ccdc_archive 'CCDC 1835563'
_audit_update_record             
;
2018-06-01 deposited with the CCDC.
2018-06-18 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C60 H62 Mn2 N6 O12'
_chemical_formula_sum            'C60 H62 Mn2 N6 O12'
_chemical_formula_iupac          ?
_chemical_formula_weight         1169.03

_chemical_melting_point          ?

_space_group_crystal_system      triclinic
_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                   9.061(3)
_cell_length_b                   9.991(3)
_cell_length_c                   17.405(5)
_cell_angle_alpha                73.892(4)
_cell_angle_beta                 87.146(4)
_cell_angle_gamma                63.605(4)
_cell_volume                     1351.0(7)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    853
_cell_measurement_theta_min      2.3479
_cell_measurement_theta_max      26.6657
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       rectangle
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.150
_exptl_crystal_density_diffrn    1.437
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             610

_exptl_absorpt_coefficient_mu    0.539
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2012/1 (Bruker AXS Inc.)'
_exptl_absorpt_correction_T_min  0.6934
_exptl_absorpt_correction_T_max  0.7452

_exptl_special_details           
;
;

_diffrn_ambient_temperature      100.(2)

_diffrn_source                   'Sealed tube'
_diffrn_source_type              'Fine Focus'

_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  Graphite

_diffrn_measurement_device_type  'Bruker Kappa APEX II'
_diffrn_measurement_method       'phi and omega scan'

_diffrn_detector_area_resol_mean 8.3333

_diffrn_reflns_number            19882
_diffrn_reflns_av_R_equivalents  0.0366
_diffrn_reflns_av_unetI/netI     0.0339
_diffrn_reflns_theta_min         1.22
_diffrn_reflns_theta_max         25.12
_diffrn_reflns_theta_full        25.12
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20

_refine_special_details          
;
;

_reflns_number_total             4793
_reflns_number_gt                4142
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0423
_refine_ls_R_factor_gt           0.0340
_refine_ls_wR_factor_gt          0.0801
_refine_ls_wR_factor_ref         0.0908
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_restrained_S_all      1.066
_refine_ls_number_reflns         4793
_refine_ls_number_parameters     365
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0344P)²+1.3955P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.297
_refine_diff_density_min         -0.441
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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'
Mn Mn 0.3368 0.7283 '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'

_computing_data_collection       'APEX2 v2014.11-0 (Bruker AXS)'
_computing_cell_refinement       'APEX2 v2014.11-0 (Bruker AXS)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn Mn1 0.43380(4) 0.21330(4) 0.18583(2) 0.01225(11) Uani d . . . 1 . .
O O1 0.45750(19) 0.36193(19) 0.24537(10) 0.0184(4) Uani d . . . 1 . .
O O2 0.6316(2) 0.44037(19) 0.17260(10) 0.0220(4) Uani d . . . 1 . .
O O3 1.16123(19) 0.01857(19) 0.83199(10) 0.0197(4) Uani d . . . 1 . .
O O4 1.35160(19) -0.02679(19) 0.74269(10) 0.0197(4) Uani d . . . 1 . .
O O5 0.7479(2) 0.52798(18) 0.50933(9) 0.0183(4) Uani d . . . 1 . .
O O6 0.59292(19) 0.26364(18) 0.09194(9) 0.0163(3) Uani d . . . 1 . .
H H6A 0.6891 0.1819 0.0963 0.024 Uiso d U . R 1 . .
H H6B 0.6201 0.3335 0.0993 0.024 Uiso d U . R 1 . .
N N1 0.2129(2) 0.4270(2) 0.11221(11) 0.0157(4) Uani d . . . 1 . .
N N2 0.1907(2) 0.2047(2) 0.24213(11) 0.0143(4) Uani d . . . 1 . .
N N3 0.3966(2) 0.0426(2) 0.13854(11) 0.0147(4) Uani d . . . 1 . .
C C1 0.5640(3) 0.4149(3) 0.23585(14) 0.0153(5) Uani d . . . 1 . .
C C2 0.6119(3) 0.4453(3) 0.30846(14) 0.0143(5) Uani d . . . 1 . .
C C3 0.6129(3) 0.3535(3) 0.38515(14) 0.0170(5) Uani d . . . 1 . .
H H3 0.5796 0.2736 0.3914 0.02 Uiso calc U . R 1 . .
C C4 0.6616(3) 0.3766(3) 0.45226(14) 0.0185(5) Uani d . . . 1 . .
H H4 0.6636 0.3122 0.5043 0.022 Uiso calc U . R 1 . .
C C5 0.7074(3) 0.4947(3) 0.44279(13) 0.0143(5) Uani d . . . 1 . .
C C6 0.7044(3) 0.5896(3) 0.36793(14) 0.0170(5) Uani d . . . 1 . .
H H6 0.734 0.6717 0.3622 0.02 Uiso calc U . R 1 . .
C C7 0.6572(3) 0.5637(3) 0.30053(14) 0.0162(5) Uani d . . . 1 . .
H H7 0.6561 0.6278 0.2486 0.019 Uiso calc U . R 1 . .
C C8 0.8575(3) 0.4029(3) 0.56983(14) 0.0152(5) Uani d . . . 1 . .
C C9 0.8256(3) 0.4038(3) 0.64825(14) 0.0156(5) Uani d . . . 1 . .
H H9 0.7287 0.4848 0.6595 0.019 Uiso calc U . R 1 . .
C C10 0.9371(3) 0.2846(3) 0.71052(14) 0.0149(5) Uani d . . . 1 . .
H H10 0.9149 0.2837 0.7645 0.018 Uiso calc U . R 1 . .
C C11 1.0807(3) 0.1667(3) 0.69469(14) 0.0140(5) Uani d . . . 1 . .
C C12 1.1104(3) 0.1686(3) 0.61506(14) 0.0168(5) Uani d . . . 1 . .
H H12 1.2079 0.0887 0.6036 0.02 Uiso calc U . R 1 . .
C C13 0.9994(3) 0.2857(3) 0.55252(14) 0.0184(5) Uani d . . . 1 . .
H H13 1.0199 0.2858 0.4985 0.022 Uiso calc U . R 1 . .
C C14 1.2060(3) 0.0435(3) 0.76205(14) 0.0148(5) Uani d . . . 1 . .
C C15 0.2199(3) 0.5239(3) 0.04227(14) 0.0182(5) Uani d . . . 1 . .
H H15 0.3149 0.4881 0.0135 0.022 Uiso calc U . R 1 . .
C C16 0.0956(3) 0.6726(3) 0.01065(15) 0.0213(5) Uani d . . . 1 . .
H H16 0.1057 0.7385 -0.0383 0.026 Uiso calc U . R 1 . .
C C17 -0.0440(3) 0.7237(3) 0.05168(16) 0.0281(6) Uani d . . . 1 . .
H H17 -0.1317 0.8257 0.0315 0.034 Uiso calc U . R 1 . .
C C18 -0.0538(3) 0.6234(3) 0.12299(15) 0.0249(6) Uani d . . . 1 . .
H H18 -0.1497 0.6552 0.1516 0.03 Uiso calc U . R 1 . .
C C19 0.0775(3) 0.4769(3) 0.15196(14) 0.0159(5) Uani d . . . 1 . .
C C20 0.0745(3) 0.3706(3) 0.23267(14) 0.0161(5) Uani d . . . 1 . .
H H20A 0.1034 0.4041 0.2758 0.019 Uiso calc U . R 1 . .
H H20B -0.039 0.381 0.2389 0.019 Uiso calc U . R 1 . .
C C21 0.1236(3) 0.1503(3) 0.18721(14) 0.0171(5) Uani d . . . 1 . .
H H21A 0.0502 0.242 0.1436 0.02 Uiso calc U . R 1 . .
H H21B 0.0552 0.1026 0.2175 0.02 Uiso calc U . R 1 . .
C C22 0.2533(3) 0.0339(3) 0.15012(13) 0.0148(5) Uani d . . . 1 . .
C C23 0.2212(3) -0.0738(3) 0.12683(14) 0.0182(5) Uani d . . . 1 . .
H H23 0.1178 -0.0761 0.1347 0.022 Uiso calc U . R 1 . .
C C24 0.3419(3) -0.1770(3) 0.09211(14) 0.0209(5) Uani d . . . 1 . .
H H24 0.3228 -0.2518 0.076 0.025 Uiso calc U . R 1 . .
C C25 0.4914(3) -0.1705(3) 0.08101(14) 0.0189(5) Uani d . . . 1 . .
H H25 0.5765 -0.2406 0.0574 0.023 Uiso calc U . R 1 . .
C C26 0.5136(3) -0.0599(3) 0.10505(13) 0.0166(5) Uani d . . . 1 . .
H H26 0.6162 -0.0557 0.0977 0.02 Uiso calc U . R 1 . .
C C27 0.2169(3) 0.1060(3) 0.32915(14) 0.0166(5) Uani d . . . 1 . .
C C28 0.3136(3) 0.1507(3) 0.37886(14) 0.0205(5) Uani d . . . 1 . .
H H28A 0.4175 0.1389 0.3552 0.031 Uiso calc U . R 1 . .
H H28B 0.3376 0.0825 0.434 0.031 Uiso calc U . R 1 . .
H H28C 0.2474 0.2593 0.3791 0.031 Uiso calc U . R 1 . .
C C29 0.0528(3) 0.1269(3) 0.36536(15) 0.0226(5) Uani d . . . 1 . .
H H29A -0.0101 0.2347 0.3675 0.034 Uiso calc U . R 1 . .
H H29B 0.0753 0.0558 0.4198 0.034 Uiso calc U . R 1 . .
H H29C -0.0115 0.1036 0.332 0.034 Uiso calc U . R 1 . .
C C30 0.3224(3) -0.0650(3) 0.33245(15) 0.0225(5) Uani d . . . 1 . .
H H30A 0.259 -0.1001 0.306 0.034 Uiso calc U . R 1 . .
H H30B 0.3535 -0.1285 0.3886 0.034 Uiso calc U . R 1 . .
H H30C 0.4225 -0.0762 0.3049 0.034 Uiso calc U . R 1 . .


_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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Mn1 O1 . 2.1178(16) ?
Mn1 O4 2_756 2.1293(16) ?
Mn1 O6 . 2.2261(16) ?
Mn1 N3 . 2.2398(19) ?
Mn1 N1 . 2.268(2) ?
Mn1 N2 . 2.3927(19) ?
O1 C1 . 1.276(3) ?
O2 C1 . 1.252(3) ?
O3 C14 . 1.257(3) ?
O4 C14 . 1.269(3) ?
O4 Mn1 2_756 2.1294(16) ?
O5 C8 . 1.388(3) ?
O5 C5 . 1.397(3) ?
O6 H6A . 0.8782 ?
O6 H6B . 0.8775 ?
N1 C19 . 1.340(3) ?
N1 C15 . 1.348(3) ?
N2 C20 . 1.482(3) ?
N2 C21 . 1.490(3) ?
N2 C27 . 1.524(3) ?
N3 C22 . 1.341(3) ?
N3 C26 . 1.348(3) ?
C1 C2 . 1.504(3) ?
C2 C7 . 1.387(3) ?
C2 C3 . 1.392(3) ?
C3 C4 . 1.380(3) ?
C3 H3 . 0.95 ?
C4 C5 . 1.383(3) ?
C4 H4 . 0.95 ?
C5 C6 . 1.376(3) ?
C6 C7 . 1.394(3) ?
C6 H6 . 0.95 ?
C7 H7 . 0.95 ?
C8 C9 . 1.383(3) ?
C8 C13 . 1.391(3) ?
C9 C10 . 1.392(3) ?
C9 H9 . 0.95 ?
C10 C11 . 1.392(3) ?
C10 H10 . 0.95 ?
C11 C12 . 1.395(3) ?
C11 C14 . 1.506(3) ?
C12 C13 . 1.386(3) ?
C12 H12 . 0.95 ?
C13 H13 . 0.95 ?
C15 C16 . 1.378(3) ?
C15 H15 . 0.95 ?
C16 C17 . 1.382(4) ?
C16 H16 . 0.95 ?
C17 C18 . 1.389(4) ?
C17 H17 . 0.95 ?
C18 C19 . 1.384(3) ?
C18 H18 . 0.95 ?
C19 C20 . 1.515(3) ?
C20 H20A . 0.99 ?
C20 H20B . 0.99 ?
C21 C22 . 1.509(3) ?
C21 H21A . 0.99 ?
C21 H21B . 0.99 ?
C22 C23 . 1.392(3) ?
C23 C24 . 1.379(3) ?
C23 H23 . 0.95 ?
C24 C25 . 1.386(3) ?
C24 H24 . 0.95 ?
C25 C26 . 1.378(3) ?
C25 H25 . 0.95 ?
C26 H26 . 0.95 ?
C27 C30 . 1.528(3) ?
C27 C29 . 1.534(3) ?
C27 C28 . 1.535(3) ?
C28 H28A . 0.98 ?
C28 H28B . 0.98 ?
C28 H28C . 0.98 ?
C29 H29A . 0.98 ?
C29 H29B . 0.98 ?
C29 H29C . 0.98 ?
C30 H30A . 0.98 ?
C30 H30B . 0.98 ?
C30 H30C . 0.98 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 Mn1 O4 . 2_756 88.27(7) ?
O1 Mn1 O6 . . 91.33(6) ?
O4 Mn1 O6 2_756 . 89.72(6) ?
O1 Mn1 N3 . . 172.13(6) ?
O4 Mn1 N3 2_756 . 89.52(7) ?
O6 Mn1 N3 . . 96.22(6) ?
O1 Mn1 N1 . . 86.84(7) ?
O4 Mn1 N1 2_756 . 174.78(7) ?
O6 Mn1 N1 . . 88.56(7) ?
N3 Mn1 N1 . . 95.57(7) ?
O1 Mn1 N2 . . 98.75(6) ?
O4 Mn1 N2 2_756 . 109.86(7) ?
O6 Mn1 N2 . . 158.10(6) ?
N3 Mn1 N2 . . 74.92(7) ?
N1 Mn1 N2 . . 72.75(7) ?
C1 O1 Mn1 . . 127.39(14) ?
C14 O4 Mn1 . 2_756 129.96(15) ?
C8 O5 C5 . . 117.13(17) ?
Mn1 O6 H6A . . 111.2 ?
Mn1 O6 H6B . . 110.6 ?
H6A O6 H6B . . 102.9 ?
C19 N1 C15 . . 118.4(2) ?
C19 N1 Mn1 . . 114.65(15) ?
C15 N1 Mn1 . . 124.93(15) ?
C20 N2 C21 . . 107.29(17) ?
C20 N2 C27 . . 111.75(17) ?
C21 N2 C27 . . 112.52(17) ?
C20 N2 Mn1 . . 103.95(13) ?
C21 N2 Mn1 . . 105.54(13) ?
C27 N2 Mn1 . . 115.08(13) ?
C22 N3 C26 . . 118.0(2) ?
C22 N3 Mn1 . . 117.59(15) ?
C26 N3 Mn1 . . 124.17(15) ?
O2 C1 O1 . . 125.6(2) ?
O2 C1 C2 . . 118.7(2) ?
O1 C1 C2 . . 115.7(2) ?
C7 C2 C3 . . 118.7(2) ?
C7 C2 C1 . . 120.9(2) ?
C3 C2 C1 . . 120.3(2) ?
C4 C3 C2 . . 121.1(2) ?
C4 C3 H3 . . 119.5 ?
C2 C3 H3 . . 119.5 ?
C3 C4 C5 . . 119.2(2) ?
C3 C4 H4 . . 120.4 ?
C5 C4 H4 . . 120.4 ?
C6 C5 C4 . . 121.2(2) ?
C6 C5 O5 . . 117.7(2) ?
C4 C5 O5 . . 120.9(2) ?
C5 C6 C7 . . 119.1(2) ?
C5 C6 H6 . . 120.5 ?
C7 C6 H6 . . 120.5 ?
C2 C7 C6 . . 120.8(2) ?
C2 C7 H7 . . 119.6 ?
C6 C7 H7 . . 119.6 ?
C9 C8 O5 . . 117.5(2) ?
C9 C8 C13 . . 121.0(2) ?
O5 C8 C13 . . 121.4(2) ?
C8 C9 C10 . . 119.2(2) ?
C8 C9 H9 . . 120.4 ?
C10 C9 H9 . . 120.4 ?
C9 C10 C11 . . 120.9(2) ?
C9 C10 H10 . . 119.6 ?
C11 C10 H10 . . 119.6 ?
C10 C11 C12 . . 118.9(2) ?
C10 C11 C14 . . 120.7(2) ?
C12 C11 C14 . . 120.4(2) ?
C13 C12 C11 . . 120.8(2) ?
C13 C12 H12 . . 119.6 ?
C11 C12 H12 . . 119.6 ?
C12 C13 C8 . . 119.2(2) ?
C12 C13 H13 . . 120.4 ?
C8 C13 H13 . . 120.4 ?
O3 C14 O4 . . 125.1(2) ?
O3 C14 C11 . . 119.0(2) ?
O4 C14 C11 . . 115.9(2) ?
N1 C15 C16 . . 123.0(2) ?
N1 C15 H15 . . 118.5 ?
C16 C15 H15 . . 118.5 ?
C15 C16 C17 . . 118.6(2) ?
C15 C16 H16 . . 120.7 ?
C17 C16 H16 . . 120.7 ?
C16 C17 C18 . . 118.9(2) ?
C16 C17 H17 . . 120.6 ?
C18 C17 H17 . . 120.6 ?
C19 C18 C17 . . 119.3(2) ?
C19 C18 H18 . . 120.3 ?
C17 C18 H18 . . 120.3 ?
N1 C19 C18 . . 121.9(2) ?
N1 C19 C20 . . 118.0(2) ?
C18 C19 C20 . . 120.1(2) ?
N2 C20 C19 . . 112.65(18) ?
N2 C20 H20A . . 109.1 ?
C19 C20 H20A . . 109.1 ?
N2 C20 H20B . . 109.1 ?
C19 C20 H20B . . 109.1 ?
H20A C20 H20B . . 107.8 ?
N2 C21 C22 . . 114.56(18) ?
N2 C21 H21A . . 108.6 ?
C22 C21 H21A . . 108.6 ?
N2 C21 H21B . . 108.6 ?
C22 C21 H21B . . 108.6 ?
H21A C21 H21B . . 107.6 ?
N3 C22 C23 . . 122.2(2) ?
N3 C22 C21 . . 117.21(19) ?
C23 C22 C21 . . 120.6(2) ?
C24 C23 C22 . . 119.0(2) ?
C24 C23 H23 . . 120.5 ?
C22 C23 H23 . . 120.5 ?
C23 C24 C25 . . 119.2(2) ?
C23 C24 H24 . . 120.4 ?
C25 C24 H24 . . 120.4 ?
C26 C25 C24 . . 118.4(2) ?
C26 C25 H25 . . 120.8 ?
C24 C25 H25 . . 120.8 ?
N3 C26 C25 . . 123.1(2) ?
N3 C26 H26 . . 118.4 ?
C25 C26 H26 . . 118.4 ?
N2 C27 C30 . . 108.49(18) ?
N2 C27 C29 . . 112.14(19) ?
C30 C27 C29 . . 109.81(19) ?
N2 C27 C28 . . 109.14(18) ?
C30 C27 C28 . . 107.6(2) ?
C29 C27 C28 . . 109.50(19) ?
C27 C28 H28A . . 109.5 ?
C27 C28 H28B . . 109.5 ?
H28A C28 H28B . . 109.5 ?
C27 C28 H28C . . 109.5 ?
H28A C28 H28C . . 109.5 ?
H28B C28 H28C . . 109.5 ?
C27 C29 H29A . . 109.5 ?
C27 C29 H29B . . 109.5 ?
H29A C29 H29B . . 109.5 ?
C27 C29 H29C . . 109.5 ?
H29A C29 H29C . . 109.5 ?
H29B C29 H29C . . 109.5 ?
C27 C30 H30A . . 109.5 ?
C27 C30 H30B . . 109.5 ?
H30A C30 H30B . . 109.5 ?
C27 C30 H30C . . 109.5 ?
H30A C30 H30C . . 109.5 ?
H30B C30 H30C . . 109.5 ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
O6 H6A O3 2_756 0.88 1.94 2.702(2) 143.9 ?
O6 H6B O2 . 0.88 1.91 2.681(2) 145.8 ?

####################################################################### 
# 
# 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_10
_database_code_depnum_ccdc_archive 'CCDC 1835565'
_audit_update_record             
;
2018-06-01 deposited with the CCDC.
2018-06-18 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C60 H62 Cd2 N6 O12'
_chemical_formula_sum            'C60 H62 Cd2 N6 O12'
_chemical_formula_iupac          ?
_chemical_formula_weight         1283.95

_chemical_melting_point          ?

_space_group_crystal_system      triclinic
_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                   9.2466(16)
_cell_length_b                   10.1167(18)
_cell_length_c                   17.518(3)
_cell_angle_alpha                73.518(2)
_cell_angle_beta                 86.683(2)
_cell_angle_gamma                63.544(2)
_cell_volume                     1402.3(4)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    1879
_cell_measurement_theta_min      2.2643
_cell_measurement_theta_max      25.9052
_cell_measurement_temperature    296.(2)

_exptl_crystal_description       rod
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.150
_exptl_crystal_density_diffrn    1.520
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             656

_exptl_absorpt_coefficient_mu    0.827
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2012/1 (Bruker AXS Inc.)'
_exptl_absorpt_correction_T_min  0.7008
_exptl_absorpt_correction_T_max  0.7452

_exptl_special_details           
;
;

_diffrn_ambient_temperature      296.(2)

_diffrn_source                   'Sealed tube'
_diffrn_source_type              'Fine Focus'

_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  Graphite

_diffrn_measurement_device_type  'Bruker Kappa APEX II'
_diffrn_measurement_method       'phi and omega scan'

_diffrn_detector_area_resol_mean 8.3333

_diffrn_reflns_number            14344
_diffrn_reflns_av_R_equivalents  0.0260
_diffrn_reflns_av_unetI/netI     0.0283
_diffrn_reflns_theta_min         1.22
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.990
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20

_refine_special_details          
;
;

_reflns_number_total             4870
_reflns_number_gt                4494
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0291
_refine_ls_R_factor_gt           0.0254
_refine_ls_wR_factor_gt          0.0767
_refine_ls_wR_factor_ref         0.0854
_refine_ls_goodness_of_fit_ref   1.121
_refine_ls_restrained_S_all      1.121
_refine_ls_number_reflns         4870
_refine_ls_number_parameters     365
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0482P)²+0.5428P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.315
_refine_diff_density_min         -0.346
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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'

_computing_data_collection       'APEX2 v2014.11-0 (Bruker AXS)'
_computing_cell_refinement       'APEX2 v2014.11-0 (Bruker AXS)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd Cd1 0.56248(2) 0.29282(2) 0.81155(2) 0.03155(9) Uani d . . . 1 . .
O O1 0.3443(3) 0.4879(3) 0.73599(14) 0.0565(6) Uani d . . . 1 . .
O O2 0.1632(3) 0.5251(3) 0.82738(14) 0.0548(6) Uani d . . . 1 . .
O O3 -0.3634(3) 0.9315(3) 0.17831(14) 0.0590(7) Uani d . . . 1 . .
O O4 -0.5339(3) 0.8577(3) 0.25250(15) 0.0531(6) Uani d . . . 1 . .
O O5 -0.2556(3) 1.0299(2) 0.51002(13) 0.0471(6) Uani d . . . 1 . .
O O6 0.3920(3) 0.2388(3) 0.90824(12) 0.0433(5) Uani d . . . 1 . .
H H6A 0.3602 0.1742 0.8987 0.065 Uiso d U . R 1 . .
H H6B 0.2999 0.3223 0.9044 0.065 Uiso d U . R 1 . .
N N1 0.7871(3) 0.0714(3) 0.88489(15) 0.0392(6) Uani d . . . 1 . .
N N2 0.8117(3) 0.3010(3) 0.75637(14) 0.0332(5) Uani d . . . 1 . .
N N3 0.6050(3) 0.4652(3) 0.86022(14) 0.0365(6) Uani d . . . 1 . .
C C1 0.2040(3) 0.5527(3) 0.75774(19) 0.0372(7) Uani d . . . 1 . .
C C2 0.0783(3) 0.6759(3) 0.69201(17) 0.0333(6) Uani d . . . 1 . .
C C3 -0.0630(4) 0.7897(3) 0.70854(18) 0.0373(7) Uani d . . . 1 . .
H H3 -0.0828 0.7879 0.7614 0.045 Uiso calc U . R 1 . .
C C4 -0.1756(4) 0.9063(3) 0.64794(18) 0.0385(7) Uani d . . . 1 . .
H H4 -0.2697 0.9824 0.6597 0.046 Uiso calc U . R 1 . .
C C5 -0.1450(4) 0.9071(3) 0.56956(17) 0.0372(7) Uani d . . . 1 . .
C C6 -0.0061(4) 0.7949(4) 0.55155(19) 0.0456(8) Uani d . . . 1 . .
H H6 0.0129 0.7962 0.4987 0.055 Uiso calc U . R 1 . .
C C7 0.1047(4) 0.6804(4) 0.61267(19) 0.0431(7) Uani d . . . 1 . .
H H7 0.1988 0.6048 0.6005 0.052 Uiso calc U . R 1 . .
C C8 -0.2943(3) 0.9953(3) 0.44461(17) 0.0373(7) Uani d . . . 1 . .
C C9 -0.3377(4) 0.8785(4) 0.45477(19) 0.0459(8) Uani d . . . 1 . .
H H9 -0.3368 0.8173 0.5058 0.055 Uiso calc U . R 1 . .
C C10 -0.3824(4) 0.8524(4) 0.38915(19) 0.0425(7) Uani d . . . 1 . .
H H10 -0.4123 0.7735 0.3964 0.051 Uiso calc U . R 1 . .
C C11 -0.3840(3) 0.9415(3) 0.31222(17) 0.0343(6) Uani d . . . 1 . .
C C12 -0.3422(4) 1.0596(4) 0.30368(18) 0.0397(7) Uani d . . . 1 . .
H H12 -0.3435 1.1213 0.2528 0.048 Uiso calc U . R 1 . .
C C13 -0.2984(4) 1.0883(4) 0.36967(18) 0.0414(7) Uani d . . . 1 . .
H H13 -0.2722 1.1694 0.3631 0.05 Uiso calc U . R 1 . .
C C14 -0.4299(4) 0.9093(3) 0.24114(19) 0.0387(7) Uani d . . . 1 . .
C C15 0.7815(4) -0.0271(4) 0.95343(19) 0.0467(8) Uani d . . . 1 . .
H H15 0.687 0.0016 0.9798 0.056 Uiso calc U . R 1 . .
C C16 0.9097(4) -0.1689(4) 0.9863(2) 0.0558(9) Uani d . . . 1 . .
H H16 0.9015 -0.2352 1.0337 0.067 Uiso calc U . R 1 . .
C C17 1.0484(5) -0.2106(5) 0.9484(2) 0.0783(14) Uani d . . . 1 . .
H H17 1.1364 -0.3063 0.9692 0.094 Uiso calc U . R 1 . .
C C18 1.0575(5) -0.1088(5) 0.8782(2) 0.0685(12) Uani d . . . 1 . .
H H18 1.1526 -0.1341 0.8523 0.082 Uiso calc U . R 1 . .
C C19 0.9231(4) 0.0306(3) 0.84737(18) 0.0376(7) Uani d . . . 1 . .
C C20 0.9263(4) 0.1364(3) 0.76664(18) 0.0390(7) Uani d . . . 1 . .
H H20A 1.0352 0.1266 0.7605 0.047 Uiso calc U . R 1 . .
H H20B 0.8994 0.1035 0.7249 0.047 Uiso calc U . R 1 . .
C C21 0.8739(4) 0.3551(4) 0.81117(19) 0.0419(7) Uani d . . . 1 . .
H H21A 0.9405 0.4012 0.782 0.05 Uiso calc U . R 1 . .
H H21B 0.9435 0.2661 0.8538 0.05 Uiso calc U . R 1 . .
C C22 0.7459(4) 0.4711(3) 0.84840(17) 0.0360(6) Uani d . . . 1 . .
C C23 0.7800(4) 0.5746(4) 0.8719(2) 0.0486(8) Uani d . . . 1 . .
H H23 0.8798 0.5756 0.8641 0.058 Uiso calc U . R 1 . .
C C24 0.6627(5) 0.6760(4) 0.9071(2) 0.0590(10) Uani d . . . 1 . .
H H24 0.6828 0.7464 0.9235 0.071 Uiso calc U . R 1 . .
C C25 0.5166(5) 0.6728(4) 0.9178(2) 0.0537(9) Uani d . . . 1 . .
H H25 0.4357 0.7416 0.9407 0.064 Uiso calc U . R 1 . .
C C26 0.4919(4) 0.5659(4) 0.89400(19) 0.0438(7) Uani d . . . 1 . .
H H26 0.3928 0.5631 0.9016 0.053 Uiso calc U . R 1 . .
C C27 0.7858(4) 0.3981(4) 0.66947(18) 0.0399(7) Uani d . . . 1 . .
C C28 0.6793(5) 0.5664(4) 0.6658(2) 0.0598(10) Uani d . . . 1 . .
H H28A 0.5823 0.5758 0.6917 0.09 Uiso calc U . R 1 . .
H H28B 0.6513 0.6279 0.611 0.09 Uiso calc U . R 1 . .
H H28C 0.7372 0.6016 0.6923 0.09 Uiso calc U . R 1 . .
C C29 0.6965(5) 0.3501(4) 0.62101(19) 0.0541(9) Uani d . . . 1 . .
H H29A 0.7647 0.2465 0.6195 0.081 Uiso calc U . R 1 . .
H H29B 0.6694 0.4184 0.5676 0.081 Uiso calc U . R 1 . .
H H29C 0.5991 0.3552 0.6453 0.081 Uiso calc U . R 1 . .
C C30 0.9465(5) 0.3799(5) 0.6337(2) 0.0582(9) Uani d . . . 1 . .
H H30A 1.004 0.4085 0.6647 0.087 Uiso calc U . R 1 . .
H H30B 0.9253 0.4452 0.5797 0.087 Uiso calc U . R 1 . .
H H30C 1.011 0.2744 0.6342 0.087 Uiso calc U . R 1 . .


_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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cd1 O1 . 2.235(2) ?
Cd1 O4 2_566 2.238(2) ?
Cd1 N3 . 2.327(2) ?
Cd1 N1 . 2.348(2) ?
Cd1 O6 . 2.364(2) ?
Cd1 N2 . 2.473(2) ?
O1 C1 . 1.259(4) ?
O2 C1 . 1.247(4) ?
O3 C14 . 1.243(4) ?
O4 C14 . 1.266(4) ?
O4 Cd1 2_566 2.238(2) ?
O5 C5 . 1.390(4) ?
O5 C8 . 1.396(4) ?
O6 H6A . 0.8831 ?
O6 H6B . 0.8814 ?
N1 C19 . 1.335(4) ?
N1 C15 . 1.341(4) ?
N2 C21 . 1.482(4) ?
N2 C20 . 1.486(4) ?
N2 C27 . 1.524(4) ?
N3 C22 . 1.333(4) ?
N3 C26 . 1.343(4) ?
C1 C2 . 1.510(4) ?
C2 C3 . 1.387(4) ?
C2 C7 . 1.389(4) ?
C3 C4 . 1.387(4) ?
C3 H3 . 0.93 ?
C4 C5 . 1.384(4) ?
C4 H4 . 0.93 ?
C5 C6 . 1.377(4) ?
C6 C7 . 1.380(4) ?
C6 H6 . 0.93 ?
C7 H7 . 0.93 ?
C8 C13 . 1.372(4) ?
C8 C9 . 1.373(4) ?
C9 C10 . 1.374(4) ?
C9 H9 . 0.93 ?
C10 C11 . 1.389(4) ?
C10 H10 . 0.93 ?
C11 C12 . 1.379(4) ?
C11 C14 . 1.500(4) ?
C12 C13 . 1.391(4) ?
C12 H12 . 0.93 ?
C13 H13 . 0.93 ?
C15 C16 . 1.375(5) ?
C15 H15 . 0.93 ?
C16 C17 . 1.357(6) ?
C16 H16 . 0.93 ?
C17 C18 . 1.388(5) ?
C17 H17 . 0.93 ?
C18 C19 . 1.381(5) ?
C18 H18 . 0.93 ?
C19 C20 . 1.520(4) ?
C20 H20A . 0.97 ?
C20 H20B . 0.97 ?
C21 C22 . 1.520(4) ?
C21 H21A . 0.97 ?
C21 H21B . 0.97 ?
C22 C23 . 1.385(4) ?
C23 C24 . 1.378(5) ?
C23 H23 . 0.93 ?
C24 C25 . 1.367(5) ?
C24 H24 . 0.93 ?
C25 C26 . 1.372(5) ?
C25 H25 . 0.93 ?
C26 H26 . 0.93 ?
C27 C29 . 1.520(5) ?
C27 C28 . 1.524(5) ?
C27 C30 . 1.533(5) ?
C28 H28A . 0.96 ?
C28 H28B . 0.96 ?
C28 H28C . 0.96 ?
C29 H29A . 0.96 ?
C29 H29B . 0.96 ?
C29 H29C . 0.96 ?
C30 H30A . 0.96 ?
C30 H30B . 0.96 ?
C30 H30C . 0.96 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 Cd1 O4 . 2_566 87.20(10) ?
O1 Cd1 N3 . . 90.10(10) ?
O4 Cd1 N3 2_566 . 171.38(9) ?
O1 Cd1 N1 . . 174.15(9) ?
O4 Cd1 N1 2_566 . 86.97(9) ?
N3 Cd1 N1 . . 95.75(9) ?
O1 Cd1 O6 . . 89.55(8) ?
O4 Cd1 O6 2_566 . 89.99(8) ?
N3 Cd1 O6 . . 98.18(8) ?
N1 Cd1 O6 . . 89.96(8) ?
O1 Cd1 N2 . . 109.99(8) ?
O4 Cd1 N2 2_566 . 100.06(8) ?
N3 Cd1 N2 . . 73.20(8) ?
N1 Cd1 N2 . . 71.58(8) ?
O6 Cd1 N2 . . 158.28(8) ?
C1 O1 Cd1 . . 127.1(2) ?
C14 O4 Cd1 . 2_566 126.3(2) ?
C5 O5 C8 . . 116.9(2) ?
Cd1 O6 H6A . . 111.6 ?
Cd1 O6 H6B . . 110.2 ?
H6A O6 H6B . . 102.7 ?
C19 N1 C15 . . 118.6(3) ?
C19 N1 Cd1 . . 115.28(19) ?
C15 N1 Cd1 . . 125.1(2) ?
C21 N2 C20 . . 107.4(2) ?
C21 N2 C27 . . 113.5(2) ?
C20 N2 C27 . . 112.0(2) ?
C21 N2 Cd1 . . 105.76(17) ?
C20 N2 Cd1 . . 103.93(17) ?
C27 N2 Cd1 . . 113.54(16) ?
C22 N3 C26 . . 118.5(3) ?
C22 N3 Cd1 . . 117.56(19) ?
C26 N3 Cd1 . . 123.8(2) ?
O2 C1 O1 . . 125.8(3) ?
O2 C1 C2 . . 119.0(3) ?
O1 C1 C2 . . 115.1(3) ?
C3 C2 C7 . . 118.3(3) ?
C3 C2 C1 . . 121.4(3) ?
C7 C2 C1 . . 120.2(3) ?
C2 C3 C4 . . 121.4(3) ?
C2 C3 H3 . . 119.3 ?
C4 C3 H3 . . 119.3 ?
C5 C4 C3 . . 118.7(3) ?
C5 C4 H4 . . 120.7 ?
C3 C4 H4 . . 120.7 ?
C6 C5 C4 . . 121.1(3) ?
C6 C5 O5 . . 121.5(3) ?
C4 C5 O5 . . 117.3(3) ?
C5 C6 C7 . . 119.4(3) ?
C5 C6 H6 . . 120.3 ?
C7 C6 H6 . . 120.3 ?
C6 C7 C2 . . 121.2(3) ?
C6 C7 H7 . . 119.4 ?
C2 C7 H7 . . 119.4 ?
C13 C8 C9 . . 120.7(3) ?
C13 C8 O5 . . 118.0(3) ?
C9 C8 O5 . . 121.2(3) ?
C8 C9 C10 . . 119.7(3) ?
C8 C9 H9 . . 120.2 ?
C10 C9 H9 . . 120.2 ?
C9 C10 C11 . . 121.4(3) ?
C9 C10 H10 . . 119.3 ?
C11 C10 H10 . . 119.3 ?
C12 C11 C10 . . 117.9(3) ?
C12 C11 C14 . . 121.5(3) ?
C10 C11 C14 . . 120.7(3) ?
C11 C12 C13 . . 121.4(3) ?
C11 C12 H12 . . 119.3 ?
C13 C12 H12 . . 119.3 ?
C8 C13 C12 . . 119.1(3) ?
C8 C13 H13 . . 120.5 ?
C12 C13 H13 . . 120.5 ?
O3 C14 O4 . . 125.9(3) ?
O3 C14 C11 . . 119.2(3) ?
O4 C14 C11 . . 114.9(3) ?
N1 C15 C16 . . 122.7(3) ?
N1 C15 H15 . . 118.6 ?
C16 C15 H15 . . 118.6 ?
C17 C16 C15 . . 118.8(3) ?
C17 C16 H16 . . 120.6 ?
C15 C16 H16 . . 120.6 ?
C16 C17 C18 . . 119.3(4) ?
C16 C17 H17 . . 120.3 ?
C18 C17 H17 . . 120.3 ?
C19 C18 C17 . . 119.0(3) ?
C19 C18 H18 . . 120.5 ?
C17 C18 H18 . . 120.5 ?
N1 C19 C18 . . 121.5(3) ?
N1 C19 C20 . . 118.9(3) ?
C18 C19 C20 . . 119.5(3) ?
N2 C20 C19 . . 113.1(2) ?
N2 C20 H20A . . 109.0 ?
C19 C20 H20A . . 109.0 ?
N2 C20 H20B . . 109.0 ?
C19 C20 H20B . . 109.0 ?
H20A C20 H20B . . 107.8 ?
N2 C21 C22 . . 115.7(2) ?
N2 C21 H21A . . 108.4 ?
C22 C21 H21A . . 108.4 ?
N2 C21 H21B . . 108.4 ?
C22 C21 H21B . . 108.4 ?
H21A C21 H21B . . 107.4 ?
N3 C22 C23 . . 122.0(3) ?
N3 C22 C21 . . 118.0(3) ?
C23 C22 C21 . . 119.9(3) ?
C24 C23 C22 . . 118.6(3) ?
C24 C23 H23 . . 120.7 ?
C22 C23 H23 . . 120.7 ?
C25 C24 C23 . . 119.8(3) ?
C25 C24 H24 . . 120.1 ?
C23 C24 H24 . . 120.1 ?
C24 C25 C26 . . 118.6(3) ?
C24 C25 H25 . . 120.7 ?
C26 C25 H25 . . 120.7 ?
N3 C26 C25 . . 122.7(3) ?
N3 C26 H26 . . 118.7 ?
C25 C26 H26 . . 118.7 ?
C29 C27 C28 . . 108.2(3) ?
C29 C27 N2 . . 109.2(2) ?
C28 C27 N2 . . 108.3(2) ?
C29 C27 C30 . . 109.3(3) ?
C28 C27 C30 . . 110.0(3) ?
N2 C27 C30 . . 111.9(3) ?
C27 C28 H28A . . 109.5 ?
C27 C28 H28B . . 109.5 ?
H28A C28 H28B . . 109.5 ?
C27 C28 H28C . . 109.5 ?
H28A C28 H28C . . 109.5 ?
H28B C28 H28C . . 109.5 ?
C27 C29 H29A . . 109.5 ?
C27 C29 H29B . . 109.5 ?
H29A C29 H29B . . 109.5 ?
C27 C29 H29C . . 109.5 ?
H29A C29 H29C . . 109.5 ?
H29B C29 H29C . . 109.5 ?
C27 C30 H30A . . 109.5 ?
C27 C30 H30B . . 109.5 ?
H30A C30 H30B . . 109.5 ?
C27 C30 H30C . . 109.5 ?
H30A C30 H30C . . 109.5 ?
H30B C30 H30C . . 109.5 ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
O6 H6B O2 . 0.88 1.99 2.726(3) 140.7 ?
O6 H6A O3 2_566 0.88 1.94 2.696(3) 143.2 ?

####################################################################### 
# 
# 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_4
_database_code_depnum_ccdc_archive 'CCDC 1835562'
_audit_update_record             
;
2018-06-01 deposited with the CCDC.
2018-06-18 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C64 H74 Cd2 N6 O10 Si2'
_chemical_formula_sum            'C64 H74 Cd2 N6 O10 Si2'
_chemical_formula_iupac          ?
_chemical_formula_weight         1368.27

_chemical_melting_point          ?

_space_group_crystal_system      triclinic
_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                   8.2227(10)
_cell_length_b                   13.2417(17)
_cell_length_c                   13.6655(18)
_cell_angle_alpha                98.980(2)
_cell_angle_beta                 102.437(2)
_cell_angle_gamma                104.636(2)
_cell_volume                     1370.5(3)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    1174
_cell_measurement_theta_min      1.5546
_cell_measurement_theta_max      21.5391
_cell_measurement_temperature    296.(2)

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.150
_exptl_crystal_density_diffrn    1.658
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             704

_exptl_absorpt_coefficient_mu    0.891
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2012/1 (Bruker AXS Inc.)'
_exptl_absorpt_correction_T_min  0.6513
_exptl_absorpt_correction_T_max  0.7452

_exptl_special_details           
;
;

_diffrn_ambient_temperature      296.(2)

_diffrn_source                   'Sealed tube'
_diffrn_source_type              'Fine Focus'

_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  Graphite

_diffrn_measurement_device_type  'Bruker Kappa APEX II'
_diffrn_measurement_method       'phi and omega scan'

_diffrn_detector_area_resol_mean 8.3333

_diffrn_reflns_number            18002
_diffrn_reflns_av_R_equivalents  0.0362
_diffrn_reflns_av_unetI/netI     0.0377
_diffrn_reflns_theta_min         1.56
_diffrn_reflns_theta_max         25.08
_diffrn_reflns_theta_full        25.08
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16

_refine_special_details          
;
;

_reflns_number_total             4872
_reflns_number_gt                4150
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0452
_refine_ls_R_factor_gt           0.0347
_refine_ls_wR_factor_gt          0.0739
_refine_ls_wR_factor_ref         0.0777
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_restrained_S_all      1.096
_refine_ls_number_reflns         4872
_refine_ls_number_parameters     405
_refine_ls_number_restraints     4
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0256P)²+1.5237P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.578
_refine_diff_density_min         -0.521
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       'APEX2 v2014.11-0 (Bruker AXS)'
_computing_cell_refinement       'APEX2 v2014.11-0 (Bruker AXS)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd Cd1 0.66662(3) 0.74186(2) 0.80700(2) 0.03256(9) Uani d . . . 1 . .
Si Si1 0.89255(16) 0.14411(9) 0.69270(8) 0.0454(3) Uani d . . . 1 . .
O O1 0.7269(3) 0.5962(2) 0.7707(2) 0.0446(6) Uani d . . . 1 . .
O O2 0.9385(3) 0.6265(2) 0.9001(2) 0.0449(6) Uani d . . . 1 . .
O O3 0.7366(3) 0.7839(2) 0.67519(19) 0.0452(6) Uani d . . . 1 . .
O O4 0.9311(3) 0.8173(2) 0.9171(2) 0.0402(6) Uani d . . . 1 . .
H H4A 1.002 0.8523 0.8868 0.06 Uiso d U . R 1 . .
O O5 0.9964(4) 0.8635(2) 0.7575(2) 0.0479(7) Uani d . . . 1 . .
N N1 0.3681(3) 0.7123(2) 0.7581(2) 0.0285(6) Uani d . . . 1 . .
N N2 0.5604(4) 0.6827(2) 0.9296(2) 0.0348(7) Uani d . . . 1 . .
N N3 0.6168(4) 0.8980(2) 0.8484(2) 0.0347(7) Uani d . . . 1 . .
C C1 0.6503(5) 0.6586(3) 1.0045(3) 0.0488(10) Uani d . . . 1 . .
H H1 0.765 0.6612 1.0061 0.059 Uiso calc U . R 1 . .
C C2 0.5904(5) 0.6306(4) 1.0785(3) 0.0586(12) Uani d . . . 1 . .
H H2 0.6605 0.6141 1.133 0.07 Uiso calc U . R 1 . .
C C3 0.4309(6) 0.6258(4) 1.0757(3) 0.0617(13) Uani d . . . 1 . .
H H3 0.3847 0.6066 1.1289 0.074 Uiso calc U . R 1 . .
C C4 0.3356(5) 0.6478(3) 0.9984(3) 0.0457(10) Uani d . . . 1 . .
H H4 0.2197 0.644 0.994 0.055 Uiso calc U . R 1 . .
C C5 0.4070(4) 0.6752(3) 0.9280(2) 0.0308(8) Uani d . . D 1 . .
C C6 0.3002(5) 0.7072(4) 0.8418(3) 0.0367(9) Uani d . . D 1 . .
C C7 0.3573(5) 0.8080(3) 0.7304(3) 0.0341(8) Uani d . . D 1 . .
C C8 0.4651(4) 0.8995(3) 0.8075(3) 0.0315(8) Uani d . . . 1 . .
C C9 0.4101(5) 0.9802(3) 0.8330(3) 0.0415(9) Uani d . . . 1 . .
H H9 0.2952 0.9778 0.805 0.05 Uiso calc U . R 1 . .
C C10 0.5177(6) 1.0649(3) 0.8984(3) 0.0509(10) Uani d . . . 1 . .
H H10 0.4812 1.1245 0.9169 0.061 Uiso calc U . R 1 . .
C C11 0.6746(6) 1.0658(3) 0.9373(3) 0.0508(10) Uani d . . . 1 . .
H H11 0.7547 1.1266 0.9824 0.061 Uiso calc U . R 1 . .
C C12 0.7193(5) 0.9807(3) 0.9125(3) 0.0435(9) Uani d . . . 1 . .
H H12 0.8315 0.9802 0.9432 0.052 Uiso calc U . R 1 . .
C C13 0.2789(4) 0.6213(2) 0.6754(2) 0.0368(8) Uani d . . D 1 . .
C C14 0.2837(5) 0.5260(3) 0.7134(3) 0.0525(11) Uani d . . D 1 . .
H H14A 0.4018 0.5321 0.7475 0.079 Uiso calc U . R 1 . .
H H14B 0.2392 0.4647 0.6569 0.079 Uiso calc U . R 1 . .
H H14C 0.2133 0.5179 0.7609 0.079 Uiso calc U . R 1 . .
C C15 0.1012(5) 0.6175(3) 0.6320(3) 0.0514(11) Uani d . . . 1 . .
H H15A 0.0447 0.6261 0.686 0.077 Uiso calc U . R 1 . .
H H15B 0.0409 0.5497 0.585 0.077 Uiso calc U . R 1 . .
H H15C 0.0995 0.6741 0.596 0.077 Uiso calc U . R 1 . .
C C16 0.3707(5) 0.6239(3) 0.5966(3) 0.0524(11) Uani d . . D 1 . .
H H16A 0.3697 0.6865 0.5696 0.079 Uiso calc U . R 1 . .
H H16B 0.3145 0.5611 0.5423 0.079 Uiso calc U . R 1 . .
H H16C 0.4891 0.6259 0.6255 0.079 Uiso calc U . R 1 . .
C C17 0.8391(5) 0.5726(3) 0.8233(3) 0.0376(9) Uani d . . . 1 . .
C C18 0.8519(4) 0.4689(3) 0.7908(3) 0.0348(8) Uani d . . . 1 . .
C C19 0.9448(5) 0.4278(3) 0.8528(3) 0.0395(9) Uani d . . . 1 . .
H H19 1.0065 0.468 0.9185 0.047 Uiso calc U . R 1 . .
C C20 0.9536(5) 0.3316(3) 0.8250(3) 0.0416(9) Uani d . . . 1 . .
H H20 1.0179 0.3034 0.8723 0.05 Uiso calc U . R 1 . .
C C21 0.8751(5) 0.2732(3) 0.7330(3) 0.0407(9) Uani d . . . 1 . .
C C22 0.7823(7) 0.3164(4) 0.6707(3) 0.0608(13) Uani d . . . 1 . .
H H22 0.7238 0.2775 0.6041 0.073 Uiso calc U . R 1 . .
C C23 0.7700(6) 0.4114(3) 0.6994(3) 0.0530(11) Uani d . . . 1 . .
H H23 0.7014 0.4389 0.6536 0.064 Uiso calc U . R 1 . .
C C24 1.0409(6) 0.1176(3) 0.7909(3) 0.0587(12) Uani d . . . 1 . .
H H24A 1.1561 0.1632 0.7986 0.088 Uiso calc U . R 1 . .
H H24B 1.0387 0.0441 0.7737 0.088 Uiso calc U . R 1 . .
H H24C 1.009 0.131 0.8542 0.088 Uiso calc U . R 1 . .
C C25 0.6874(6) 0.0503(3) 0.6617(3) 0.0621(12) Uani d . . . 1 . .
H H25A 0.6439 0.0514 0.7215 0.093 Uiso calc U . R 1 . .
H H25B 0.6964 -0.0197 0.638 0.093 Uiso calc U . R 1 . .
H H25C 0.609 0.0676 0.6085 0.093 Uiso calc U . R 1 . .
C C26 0.8832(5) 0.8289(3) 0.6815(3) 0.0373(9) Uani d . . . 1 . .
C C27 0.9279(5) 0.8401(3) 0.5873(3) 0.0339(8) Uani d . . . 1 . .
C C28 0.8320(6) 0.7809(3) 0.5000(3) 0.0524(11) Uani d . . . 1 . .
H H28 0.725 0.7332 0.4962 0.063 Uiso calc U . R 1 . .
C C29 0.8824(6) 0.7870(3) 0.4170(3) 0.0568(12) Uani d . . . 1 . .
H H29 0.811 0.7429 0.3548 0.068 Uiso calc U . R 1 . .
C C30 1.0311(5) 0.8535(3) 0.4183(3) 0.0392(9) Uani d . . . 1 . .
C C31 1.1225(5) 0.9155(3) 0.5067(3) 0.0407(9) Uani d . . . 1 . .
H H31 1.2268 0.9659 0.5104 0.049 Uiso calc U . R 1 . .
C C32 1.0725(5) 0.9091(3) 0.5902(3) 0.0387(9) Uani d . . . 1 . .
H H32 1.1413 0.9545 0.6524 0.046 Uiso calc U . R 1 . .
H H6A 0.201(5) 0.659(3) 0.828(2) 0.027(9) Uiso d . . . 1 . .
H H7A 0.396(4) 0.810(2) 0.675(2) 0.021(8) Uiso d . . . 1 . .
H H7B 0.2384(13) 0.809(2) 0.715(2) 0.027(9) Uiso d . . D 1 . .
H H6B 0.302(5) 0.768(3) 0.876(3) 0.045(12) Uiso d . . . 1 . .
H H4B 0.950(6) 0.765(3) 0.916(3) 0.059(16) Uiso d . . . 1 . .


_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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cd1 O3 . 2.117(2) ?
Cd1 O1 . 2.122(2) ?
Cd1 N2 . 2.208(3) ?
Cd1 N3 . 2.219(3) ?
Cd1 O4 . 2.239(3) ?
Cd1 N1 . 2.313(3) ?
Si1 C25 . 1.743(4) ?
Si1 C24 . 1.752(4) ?
Si1 C21 . 1.764(4) ?
Si1 C30 2_766 1.764(4) ?
O1 C17 . 1.181(4) ?
O2 C17 . 1.175(4) ?
O3 C26 . 1.180(4) ?
O4 H4A . 0.8674 ?
O4 H4B . 0.75(4) ?
O5 C26 . 1.172(4) ?
N1 C6 . 1.379(4) ?
N1 C7 . 1.396(4) ?
N1 C13 . 1.428(4) ?
N2 C5 . 1.235(4) ?
N2 C1 . 1.262(4) ?
N3 C8 . 1.259(4) ?
N3 C12 . 1.262(4) ?
C1 C2 . 1.280(5) ?
C1 H1 . 0.93 ?
C2 C3 . 1.289(6) ?
C2 H2 . 0.93 ?
C3 C4 . 1.292(5) ?
C3 H3 . 0.93 ?
C4 C5 . 1.283(5) ?
C4 H4 . 0.93 ?
C5 C6 . 1.4954(19) ?
C6 H6A . 0.86(3) ?
C6 H6B . 0.86(4) ?
C7 C8 . 1.421(5) ?
C7 H7A . 0.89(3) ?
C7 H7B . 0.960(2) ?
C8 C9 . 1.291(5) ?
C9 C10 . 1.298(5) ?
C9 H9 . 0.93 ?
C10 C11 . 1.282(6) ?
C10 H10 . 0.93 ?
C11 C12 . 1.290(5) ?
C11 H11 . 0.93 ?
C12 H12 . 0.93 ?
C13 C15 . 1.438(5) ?
C13 C16 . 1.4421(19) ?
C13 C14 . 1.4433(19) ?
C14 H14A . 0.96 ?
C14 H14B . 0.96 ?
C14 H14C . 0.96 ?
C15 H15A . 0.96 ?
C15 H15B . 0.96 ?
C15 H15C . 0.96 ?
C16 H16A . 0.96 ?
C16 H16B . 0.96 ?
C16 H16C . 0.96 ?
C17 C18 . 1.414(5) ?
C18 C19 . 1.293(5) ?
C18 C23 . 1.295(5) ?
C19 C20 . 1.296(5) ?
C19 H19 . 0.93 ?
C20 C21 . 1.300(5) ?
C20 H20 . 0.93 ?
C21 C22 . 1.313(5) ?
C22 C23 . 1.294(5) ?
C22 H22 . 0.93 ?
C23 H23 . 0.93 ?
C24 H24A . 0.96 ?
C24 H24B . 0.96 ?
C24 H24C . 0.96 ?
C25 H25A . 0.96 ?
C25 H25B . 0.96 ?
C25 H25C . 0.96 ?
C26 C27 . 1.431(5) ?
C27 C28 . 1.285(5) ?
C27 C32 . 1.293(5) ?
C28 C29 . 1.296(5) ?
C28 H28 . 0.93 ?
C29 C30 . 1.309(5) ?
C29 H29 . 0.93 ?
C30 C31 . 1.298(5) ?
C30 Si1 2_766 1.764(4) ?
C31 C32 . 1.302(5) ?
C31 H31 . 0.93 ?
C32 H32 . 0.93 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O3 Cd1 O1 . . 89.11(10) ?
O3 Cd1 N2 . . 172.10(11) ?
O1 Cd1 N2 . . 88.88(11) ?
O3 Cd1 N3 . . 90.54(10) ?
O1 Cd1 N3 . . 177.30(11) ?
N2 Cd1 N3 . . 91.82(11) ?
O3 Cd1 O4 . . 96.60(10) ?
O1 Cd1 O4 . . 90.68(11) ?
N2 Cd1 O4 . . 91.06(10) ?
N3 Cd1 O4 . . 86.70(11) ?
O3 Cd1 N1 . . 101.14(10) ?
O1 Cd1 N1 . . 110.28(10) ?
N2 Cd1 N1 . . 72.45(10) ?
N3 Cd1 N1 . . 72.41(10) ?
O4 Cd1 N1 . . 152.52(10) ?
C25 Si1 C24 . . 111.5(2) ?
C25 Si1 C21 . . 109.5(2) ?
C24 Si1 C21 . . 109.0(2) ?
C25 Si1 C30 . 2_766 109.6(2) ?
C24 Si1 C30 . 2_766 111.0(2) ?
C21 Si1 C30 . 2_766 106.08(17) ?
C17 O1 Cd1 . . 124.2(3) ?
C26 O3 Cd1 . . 119.5(3) ?
Cd1 O4 H4A . . 110.1 ?
Cd1 O4 H4B . . 93.(4) ?
H4A O4 H4B . . 105.6 ?
C6 N1 C7 . . 106.5(3) ?
C6 N1 C13 . . 111.9(3) ?
C7 N1 C13 . . 112.3(3) ?
C6 N1 Cd1 . . 110.6(2) ?
C7 N1 Cd1 . . 101.6(2) ?
C13 N1 Cd1 . . 113.34(19) ?
C5 N2 C1 . . 117.1(3) ?
C5 N2 Cd1 . . 119.6(2) ?
C1 N2 Cd1 . . 123.3(3) ?
C8 N3 C12 . . 118.1(3) ?
C8 N3 Cd1 . . 114.8(2) ?
C12 N3 Cd1 . . 126.9(3) ?
N2 C1 C2 . . 122.8(4) ?
N2 C1 H1 . . 118.6 ?
C2 C1 H1 . . 118.6 ?
C1 C2 C3 . . 118.6(4) ?
C1 C2 H2 . . 120.7 ?
C3 C2 H2 . . 120.7 ?
C2 C3 C4 . . 119.5(4) ?
C2 C3 H3 . . 120.3 ?
C4 C3 H3 . . 120.3 ?
C5 C4 C3 . . 117.5(4) ?
C5 C4 H4 . . 121.2 ?
C3 C4 H4 . . 121.2 ?
N2 C5 C4 . . 124.5(3) ?
N2 C5 C6 . . 117.8(3) ?
C4 C5 C6 . . 117.6(3) ?
N1 C6 C5 . . 114.5(3) ?
N1 C6 H6A . . 113.(2) ?
C5 C6 H6A . . 102.(2) ?
N1 C6 H6B . . 115.(3) ?
C5 C6 H6B . . 97.(2) ?
H6A C6 H6B . . 113.(3) ?
N1 C7 C8 . . 112.4(3) ?
N1 C7 H7A . . 106.(2) ?
C8 C7 H7A . . 108.(2) ?
N1 C7 H7B . . 110.3(19) ?
C8 C7 H7B . . 110.4(19) ?
H7A C7 H7B . . 109.(3) ?
N3 C8 C9 . . 122.0(4) ?
N3 C8 C7 . . 116.6(3) ?
C9 C8 C7 . . 121.4(3) ?
C8 C9 C10 . . 118.9(4) ?
C8 C9 H9 . . 120.5 ?
C10 C9 H9 . . 120.5 ?
C11 C10 C9 . . 119.4(4) ?
C11 C10 H10 . . 120.3 ?
C9 C10 H10 . . 120.3 ?
C10 C11 C12 . . 118.7(4) ?
C10 C11 H11 . . 120.7 ?
C12 C11 H11 . . 120.7 ?
N3 C12 C11 . . 122.7(4) ?
N3 C12 H12 . . 118.7 ?
C11 C12 H12 . . 118.7 ?
N1 C13 C15 . . 112.3(3) ?
N1 C13 C16 . . 109.1(3) ?
C15 C13 C16 . . 109.5(3) ?
N1 C13 C14 . . 108.4(3) ?
C15 C13 C14 . . 110.0(3) ?
C16 C13 C14 . . 107.4(3) ?
C13 C14 H14A . . 109.5 ?
C13 C14 H14B . . 109.5 ?
H14A C14 H14B . . 109.5 ?
C13 C14 H14C . . 109.5 ?
H14A C14 H14C . . 109.5 ?
H14B C14 H14C . . 109.5 ?
C13 C15 H15A . . 109.5 ?
C13 C15 H15B . . 109.5 ?
H15A C15 H15B . . 109.5 ?
C13 C15 H15C . . 109.5 ?
H15A C15 H15C . . 109.5 ?
H15B C15 H15C . . 109.5 ?
C13 C16 H16A . . 109.5 ?
C13 C16 H16B . . 109.5 ?
H16A C16 H16B . . 109.5 ?
C13 C16 H16C . . 109.5 ?
H16A C16 H16C . . 109.5 ?
H16B C16 H16C . . 109.5 ?
O2 C17 O1 . . 126.2(4) ?
O2 C17 C18 . . 117.5(4) ?
O1 C17 C18 . . 116.3(4) ?
C19 C18 C23 . . 117.9(4) ?
C19 C18 C17 . . 120.5(4) ?
C23 C18 C17 . . 121.6(4) ?
C18 C19 C20 . . 121.1(4) ?
C18 C19 H19 . . 119.4 ?
C20 C19 H19 . . 119.4 ?
C19 C20 C21 . . 122.0(4) ?
C19 C20 H20 . . 119.0 ?
C21 C20 H20 . . 119.0 ?
C20 C21 C22 . . 116.0(4) ?
C20 C21 Si1 . . 122.5(3) ?
C22 C21 Si1 . . 121.5(3) ?
C23 C22 C21 . . 121.9(4) ?
C23 C22 H22 . . 119.0 ?
C21 C22 H22 . . 119.0 ?
C22 C23 C18 . . 121.0(4) ?
C22 C23 H23 . . 119.5 ?
C18 C23 H23 . . 119.5 ?
Si1 C24 H24A . . 109.5 ?
Si1 C24 H24B . . 109.5 ?
H24A C24 H24B . . 109.5 ?
Si1 C24 H24C . . 109.5 ?
H24A C24 H24C . . 109.5 ?
H24B C24 H24C . . 109.5 ?
Si1 C25 H25A . . 109.5 ?
Si1 C25 H25B . . 109.5 ?
H25A C25 H25B . . 109.5 ?
Si1 C25 H25C . . 109.5 ?
H25A C25 H25C . . 109.5 ?
H25B C25 H25C . . 109.5 ?
O5 C26 O3 . . 126.1(4) ?
O5 C26 C27 . . 117.0(4) ?
O3 C26 C27 . . 116.9(4) ?
C28 C27 C32 . . 118.6(4) ?
C28 C27 C26 . . 122.2(4) ?
C32 C27 C26 . . 119.1(4) ?
C27 C28 C29 . . 120.8(4) ?
C27 C28 H28 . . 119.6 ?
C29 C28 H28 . . 119.6 ?
C28 C29 C30 . . 121.7(4) ?
C28 C29 H29 . . 119.1 ?
C30 C29 H29 . . 119.1 ?
C31 C30 C29 . . 116.4(4) ?
C31 C30 Si1 . 2_766 121.6(3) ?
C29 C30 Si1 . 2_766 122.0(3) ?
C30 C31 C32 . . 121.9(4) ?
C30 C31 H31 . . 119.0 ?
C32 C31 H31 . . 119.0 ?
C27 C32 C31 . . 120.4(4) ?
C27 C32 H32 . . 119.8 ?
C31 C32 H32 . . 119.8 ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
O4 H4A O5 . 0.87 1.79 2.484(4) 135.8 ?


# 
_vrf_PLAT334_4                   
;
PROBLEM: Small Average Phenyl C-C Dist. C1 -C6 1.35 Ang.
RESPONSE: We find no issue with the data as the R-factors are low. 
These numbers are close to the expected values.
;
####################################################################### 
# 
# 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_9
_database_code_depnum_ccdc_archive 'CCDC 1835564'
_audit_update_record             
;
2018-06-01 deposited with the CCDC.
2018-06-18 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C60 H62 N6 O12 Zn2'
_chemical_formula_sum            'C60 H62 N6 O12 Zn2'
_chemical_formula_iupac          ?
_chemical_formula_weight         1189.89

_chemical_melting_point          ?

_space_group_crystal_system      triclinic
_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                   9.020(4)
_cell_length_b                   10.050(5)
_cell_length_c                   17.550(10)
_cell_angle_alpha                73.380(6)
_cell_angle_beta                 87.618(8)
_cell_angle_gamma                63.571(5)
_cell_volume                     1358.3(12)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9947
_cell_measurement_theta_min      2.3195
_cell_measurement_theta_max      25.0808
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       plates
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_exptl_crystal_density_diffrn    1.455
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             620

_exptl_absorpt_coefficient_mu    0.954
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/5 (Bruker AXS Inc.)'
_exptl_absorpt_correction_T_min  0.6159
_exptl_absorpt_correction_T_max  0.7452

_exptl_special_details           
;
;

_diffrn_ambient_temperature      100.(2)

_diffrn_source                   'Sealed tube'
_diffrn_source_type              'Fine Focus'

_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  Graphite

_diffrn_measurement_device_type  'Bruker Kappa APEX II'
_diffrn_measurement_method       'phi and omega scan'

_diffrn_detector_area_resol_mean 8.3333

_diffrn_reflns_number            18473
_diffrn_reflns_av_R_equivalents  0.0298
_diffrn_reflns_av_unetI/netI     0.0256
_diffrn_reflns_theta_min         1.22
_diffrn_reflns_theta_max         25.09
_diffrn_reflns_theta_full        25.09
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20

_refine_special_details          
;
;

_reflns_number_total             4782
_reflns_number_gt                4429
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0416
_refine_ls_R_factor_gt           0.0385
_refine_ls_wR_factor_gt          0.1150
_refine_ls_wR_factor_ref         0.1211
_refine_ls_goodness_of_fit_ref   1.124
_refine_ls_restrained_S_all      1.124
_refine_ls_number_reflns         4782
_refine_ls_number_parameters     372
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0504P)²+2.1614P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.820
_refine_diff_density_min         -0.336
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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'

_computing_data_collection       'APEX2 v2014.11-0 (Bruker AXS)'
_computing_cell_refinement       'APEX2 v2014.11-0 (Bruker AXS)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn Zn1 0.44161(4) 0.19910(4) 0.18373(2) 0.02942(13) Uani d . . . 1 . .
O O1 0.5958(3) 0.2440(3) 0.09285(14) 0.0369(5) Uani d . . . 1 . .
O O2 0.4695(3) 0.3348(3) 0.24499(14) 0.0399(6) Uani d . . . 1 . .
O O3 0.6314(4) 0.4235(3) 0.16915(16) 0.0542(7) Uani d . . . 1 . .
O O4 1.1550(3) 0.0310(3) 0.82782(15) 0.0472(6) Uani d . . . 1 . .
O O5 1.3522(3) -0.0144(3) 0.74330(14) 0.0421(6) Uani d . . . 1 . .
O O6 0.7459(3) 0.5246(3) 0.49967(14) 0.0445(6) Uani d . . . 1 . .
N N1 0.4024(3) 0.0406(3) 0.13875(16) 0.0319(6) Uani d . . . 1 . .
N N2 0.2088(3) 0.1938(3) 0.24503(15) 0.0304(6) Uani d . . . 1 . .
N N3 0.2299(3) 0.4113(3) 0.11386(16) 0.0342(6) Uani d . . . 1 . .
C C1 0.5159(4) -0.0597(4) 0.1050(2) 0.0385(8) Uani d . . . 1 . .
H H1 0.6188 -0.0558 0.0969 0.046 Uiso calc U . R 1 . .
C C2 0.4914(5) -0.1680(4) 0.0816(2) 0.0465(9) Uani d . . . 1 . .
H H2 0.5755 -0.2379 0.0582 0.056 Uiso calc U . R 1 . .
C C3 0.3415(5) -0.1726(5) 0.0929(2) 0.0491(9) Uani d . . . 1 . .
H H3 0.32 -0.2448 0.0762 0.059 Uiso calc U . R 1 . .
C C4 0.2231(5) -0.0721(4) 0.1285(2) 0.0418(8) Uani d . . . 1 . .
H H4 0.1195 -0.0744 0.137 0.05 Uiso calc U . R 1 . .
C C5 0.2580(4) 0.0327(4) 0.15176(18) 0.0335(7) Uani d . . . 1 . .
C C6 0.1331(4) 0.1470(4) 0.1906(2) 0.0371(7) Uani d . . . 1 . .
H H6A 0.0578 0.2414 0.1482 0.045 Uiso calc U . R 1 . .
H H6B 0.0647 0.0999 0.2212 0.045 Uiso calc U . R 1 . .
C C7 0.1002(4) 0.3610(4) 0.2363(2) 0.0364(7) Uani d . . . 1 . .
H H7A 0.1398 0.3909 0.2775 0.044 Uiso calc U . R 1 . .
H H7B -0.0147 0.3768 0.2455 0.044 Uiso calc U . R 1 . .
C C8 0.0991(4) 0.4651(4) 0.1544(2) 0.0347(7) Uani d . . . 1 . .
C C9 -0.0312(5) 0.6136(5) 0.1252(2) 0.0524(10) Uani d . . . 1 . .
H H9 -0.1233 0.6496 0.1552 0.063 Uiso calc U . R 1 . .
C C10 -0.0252(5) 0.7081(5) 0.0523(3) 0.0617(12) Uani d . . . 1 . .
H H10 -0.1131 0.8104 0.0314 0.074 Uiso calc U . R 1 . .
C C11 0.1091(5) 0.6534(5) 0.0098(2) 0.0501(9) Uani d . . . 1 . .
H H11 0.1158 0.7172 -0.0406 0.06 Uiso calc U . R 1 . .
C C12 0.2334(4) 0.5045(4) 0.0418(2) 0.0404(8) Uani d . . . 1 . .
H H12 0.3253 0.4657 0.0121 0.048 Uiso calc U . R 1 . .
C C13 0.2362(4) 0.0932(4) 0.33170(19) 0.0348(7) Uani d . . . 1 . .
C C14 0.0710(5) 0.1154(5) 0.3672(2) 0.0494(9) Uani d . . . 1 . .
H H14A 0.0939 0.045 0.4219 0.074 Uiso calc U . R 1 . .
H H14B 0.0059 0.0919 0.3344 0.074 Uiso calc U . R 1 . .
H H14C 0.0078 0.2233 0.3681 0.074 Uiso calc U . R 1 . .
C C16 0.3357(5) 0.1335(5) 0.3817(2) 0.0469(9) Uani d . . . 1 . .
H H16A 0.4392 0.1229 0.358 0.07 Uiso calc U . R 1 . .
H H16B 0.362 0.0625 0.4363 0.07 Uiso calc U . R 1 . .
H H16C 0.2698 0.241 0.3829 0.07 Uiso calc U . R 1 . .
C C17 0.5700(4) 0.3933(4) 0.2331(2) 0.0350(7) Uani d . . . 1 . .
C C18 0.6184(4) 0.4269(4) 0.30404(19) 0.0312(7) Uani d . . . 1 . .
C C19 0.6227(4) 0.3369(4) 0.3808(2) 0.0388(8) Uani d . . . 1 . .
H H19 0.5929 0.2549 0.3883 0.047 Uiso calc U . R 1 . .
C C20 0.6694(5) 0.3631(4) 0.4469(2) 0.0422(8) Uani d . . . 1 . .
H H20 0.6741 0.2987 0.4992 0.051 Uiso calc U . R 1 . .
C C21 0.7091(4) 0.4845(4) 0.43550(19) 0.0340(7) Uani d . . . 1 . .
C C22 0.7052(4) 0.5774(4) 0.3597(2) 0.0378(8) Uani d . . . 1 . .
H H22 0.7325 0.661 0.3525 0.045 Uiso calc U . R 1 . .
C C23 0.6610(4) 0.5469(4) 0.2941(2) 0.0359(7) Uani d . . . 1 . .
H H23 0.6598 0.6092 0.2418 0.043 Uiso calc U . R 1 . .
C C24 0.8571(4) 0.4014(4) 0.5624(2) 0.0348(7) Uani d . . . 1 . .
C C25 1.0041(5) 0.2896(4) 0.5486(2) 0.0431(8) Uani d . . . 1 . .
H H25 1.029 0.29 0.4954 0.052 Uiso calc U . R 1 . .
C C26 1.1156(4) 0.1763(4) 0.6126(2) 0.0381(8) Uani d . . . 1 . .
H H26 1.2175 0.0989 0.6031 0.046 Uiso calc U . R 1 . .
C C27 1.0805(4) 0.1744(4) 0.69050(19) 0.0321(7) Uani d . . . 1 . .
C C28 0.9305(4) 0.2896(4) 0.7030(2) 0.0358(7) Uani d . . . 1 . .
H H28 0.9043 0.2894 0.756 0.043 Uiso calc U . R 1 . .
C C29 0.8188(4) 0.4046(4) 0.6389(2) 0.0375(7) Uani d . . . 1 . .
H H29 0.7178 0.4841 0.6476 0.045 Uiso calc U . R 1 . .
C C30 1.2036(4) 0.0540(4) 0.7597(2) 0.0339(7) Uani d . . . 1 . .
C C15 0.3396(5) -0.0765(4) 0.3341(2) 0.0493(9) Uani d . . . 1 . .
H H15A 0.2737 -0.1083 0.307 0.074 Uiso calc U . R 1 . .
H H15B 0.3718 -0.1423 0.3898 0.074 Uiso calc U . R 1 . .
H H15C 0.4398 -0.0878 0.3069 0.074 Uiso calc U . R 1 . .
H H1A 0.686(7) 0.156(6) 0.115(3) 0.068(15) Uiso d . . . 1 . .
H H1B 0.617(6) 0.304(6) 0.110(3) 0.069(16) Uiso d . . . 1 . .


_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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Zn1 O2 . 2.060(2) ?
Zn1 O5 2_756 2.076(2) ?
Zn1 N1 . 2.128(3) ?
Zn1 O1 . 2.155(2) ?
Zn1 N3 . 2.185(3) ?
Zn1 N2 . 2.334(3) ?
O1 H1A . 0.89(5) ?
O1 H1B . 0.84(5) ?
O2 C17 . 1.265(4) ?
O3 C17 . 1.249(4) ?
O4 C30 . 1.251(4) ?
O5 C30 . 1.270(4) ?
O5 Zn1 2_756 2.076(2) ?
O6 C21 . 1.396(4) ?
O6 C24 . 1.400(4) ?
N1 C1 . 1.337(4) ?
N1 C5 . 1.346(4) ?
N2 C6 . 1.482(4) ?
N2 C7 . 1.486(4) ?
N2 C13 . 1.525(4) ?
N3 C8 . 1.332(4) ?
N3 C12 . 1.350(4) ?
C1 C2 . 1.371(5) ?
C1 H1 . 0.95 ?
C2 C3 . 1.377(6) ?
C2 H2 . 0.95 ?
C3 C4 . 1.378(5) ?
C3 H3 . 0.95 ?
C4 C5 . 1.388(5) ?
C4 H4 . 0.95 ?
C5 C6 . 1.512(5) ?
C6 H6A . 0.99 ?
C6 H6B . 0.99 ?
C7 C8 . 1.514(5) ?
C7 H7A . 0.99 ?
C7 H7B . 0.99 ?
C8 C9 . 1.387(5) ?
C9 C10 . 1.373(6) ?
C9 H9 . 0.95 ?
C10 C11 . 1.376(6) ?
C10 H10 . 0.95 ?
C11 C12 . 1.375(5) ?
C11 H11 . 0.95 ?
C12 H12 . 0.95 ?
C13 C15 . 1.526(5) ?
C13 C16 . 1.527(5) ?
C13 C14 . 1.538(5) ?
C14 H14A . 0.98 ?
C14 H14B . 0.98 ?
C14 H14C . 0.98 ?
C16 H16A . 0.98 ?
C16 H16B . 0.98 ?
C16 H16C . 0.98 ?
C17 C18 . 1.507(5) ?
C18 C19 . 1.382(5) ?
C18 C23 . 1.386(5) ?
C19 C20 . 1.380(5) ?
C19 H19 . 0.95 ?
C20 C21 . 1.378(5) ?
C20 H20 . 0.95 ?
C21 C22 . 1.381(5) ?
C22 C23 . 1.388(5) ?
C22 H22 . 0.95 ?
C23 H23 . 0.95 ?
C24 C25 . 1.372(5) ?
C24 C29 . 1.377(5) ?
C25 C26 . 1.383(5) ?
C25 H25 . 0.95 ?
C26 C27 . 1.387(5) ?
C26 H26 . 0.95 ?
C27 C28 . 1.394(5) ?
C27 C30 . 1.499(5) ?
C28 C29 . 1.389(5) ?
C28 H28 . 0.95 ?
C29 H29 . 0.95 ?
C15 H15A . 0.98 ?
C15 H15B . 0.98 ?
C15 H15C . 0.98 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O2 Zn1 O5 . 2_756 86.53(11) ?
O2 Zn1 N1 . . 170.47(10) ?
O5 Zn1 N1 2_756 . 89.77(11) ?
O2 Zn1 O1 . . 93.78(10) ?
O5 Zn1 O1 2_756 . 91.36(10) ?
N1 Zn1 O1 . . 95.08(11) ?
O2 Zn1 N3 . . 86.58(11) ?
O5 Zn1 N3 2_756 . 173.08(10) ?
N1 Zn1 N3 . . 97.14(11) ?
O1 Zn1 N3 . . 88.50(11) ?
O2 Zn1 N2 . . 94.82(9) ?
O5 Zn1 N2 2_756 . 106.27(10) ?
N1 Zn1 N2 . . 77.79(10) ?
O1 Zn1 N2 . . 160.80(9) ?
N3 Zn1 N2 . . 74.93(10) ?
Zn1 O1 H1A . . 95.(3) ?
Zn1 O1 H1B . . 97.(3) ?
H1A O1 H1B . . 98.(4) ?
C17 O2 Zn1 . . 126.7(2) ?
C30 O5 Zn1 . 2_756 129.4(2) ?
C21 O6 C24 . . 116.2(3) ?
C1 N1 C5 . . 118.2(3) ?
C1 N1 Zn1 . . 124.6(2) ?
C5 N1 Zn1 . . 116.9(2) ?
C6 N2 C7 . . 107.9(3) ?
C6 N2 C13 . . 112.7(3) ?
C7 N2 C13 . . 111.6(2) ?
C6 N2 Zn1 . . 103.55(18) ?
C7 N2 Zn1 . . 102.38(19) ?
C13 N2 Zn1 . . 117.69(19) ?
C8 N3 C12 . . 118.5(3) ?
C8 N3 Zn1 . . 114.4(2) ?
C12 N3 Zn1 . . 125.7(2) ?
N1 C1 C2 . . 123.4(3) ?
N1 C1 H1 . . 118.3 ?
C2 C1 H1 . . 118.3 ?
C1 C2 C3 . . 118.2(3) ?
C1 C2 H2 . . 120.9 ?
C3 C2 H2 . . 120.9 ?
C2 C3 C4 . . 119.7(3) ?
C2 C3 H3 . . 120.1 ?
C4 C3 H3 . . 120.1 ?
C3 C4 C5 . . 118.7(3) ?
C3 C4 H4 . . 120.6 ?
C5 C4 H4 . . 120.6 ?
N1 C5 C4 . . 121.7(3) ?
N1 C5 C6 . . 116.8(3) ?
C4 C5 C6 . . 121.4(3) ?
N2 C6 C5 . . 114.1(3) ?
N2 C6 H6A . . 108.7 ?
C5 C6 H6A . . 108.7 ?
N2 C6 H6B . . 108.7 ?
C5 C6 H6B . . 108.7 ?
H6A C6 H6B . . 107.6 ?
N2 C7 C8 . . 112.1(3) ?
N2 C7 H7A . . 109.2 ?
C8 C7 H7A . . 109.2 ?
N2 C7 H7B . . 109.2 ?
C8 C7 H7B . . 109.2 ?
H7A C7 H7B . . 107.9 ?
N3 C8 C9 . . 121.9(3) ?
N3 C8 C7 . . 117.7(3) ?
C9 C8 C7 . . 120.3(3) ?
C10 C9 C8 . . 119.1(4) ?
C10 C9 H9 . . 120.5 ?
C8 C9 H9 . . 120.5 ?
C9 C10 C11 . . 119.4(4) ?
C9 C10 H10 . . 120.3 ?
C11 C10 H10 . . 120.3 ?
C12 C11 C10 . . 118.6(4) ?
C12 C11 H11 . . 120.7 ?
C10 C11 H11 . . 120.7 ?
N3 C12 C11 . . 122.5(3) ?
N3 C12 H12 . . 118.8 ?
C11 C12 H12 . . 118.8 ?
N2 C13 C15 . . 107.9(3) ?
N2 C13 C16 . . 109.5(3) ?
C15 C13 C16 . . 107.9(3) ?
N2 C13 C14 . . 112.0(3) ?
C15 C13 C14 . . 109.9(3) ?
C16 C13 C14 . . 109.5(3) ?
C13 C14 H14A . . 109.5 ?
C13 C14 H14B . . 109.5 ?
H14A C14 H14B . . 109.5 ?
C13 C14 H14C . . 109.5 ?
H14A C14 H14C . . 109.5 ?
H14B C14 H14C . . 109.5 ?
C13 C16 H16A . . 109.5 ?
C13 C16 H16B . . 109.5 ?
H16A C16 H16B . . 109.5 ?
C13 C16 H16C . . 109.5 ?
H16A C16 H16C . . 109.5 ?
H16B C16 H16C . . 109.5 ?
O3 C17 O2 . . 126.0(3) ?
O3 C17 C18 . . 118.7(3) ?
O2 C17 C18 . . 115.4(3) ?
C19 C18 C23 . . 118.5(3) ?
C19 C18 C17 . . 120.4(3) ?
C23 C18 C17 . . 121.1(3) ?
C20 C19 C18 . . 121.7(3) ?
C20 C19 H19 . . 119.1 ?
C18 C19 H19 . . 119.1 ?
C21 C20 C19 . . 118.7(3) ?
C21 C20 H20 . . 120.6 ?
C19 C20 H20 . . 120.6 ?
C20 C21 C22 . . 121.2(3) ?
C20 C21 O6 . . 121.8(3) ?
C22 C21 O6 . . 117.0(3) ?
C21 C22 C23 . . 119.0(3) ?
C21 C22 H22 . . 120.5 ?
C23 C22 H22 . . 120.5 ?
C18 C23 C22 . . 120.9(3) ?
C18 C23 H23 . . 119.6 ?
C22 C23 H23 . . 119.6 ?
C25 C24 C29 . . 121.4(3) ?
C25 C24 O6 . . 121.5(3) ?
C29 C24 O6 . . 116.9(3) ?
C24 C25 C26 . . 119.5(3) ?
C24 C25 H25 . . 120.2 ?
C26 C25 H25 . . 120.2 ?
C25 C26 C27 . . 120.8(3) ?
C25 C26 H26 . . 119.6 ?
C27 C26 H26 . . 119.6 ?
C26 C27 C28 . . 118.6(3) ?
C26 C27 C30 . . 120.6(3) ?
C28 C27 C30 . . 120.7(3) ?
C29 C28 C27 . . 120.8(3) ?
C29 C28 H28 . . 119.6 ?
C27 C28 H28 . . 119.6 ?
C24 C29 C28 . . 118.9(3) ?
C24 C29 H29 . . 120.6 ?
C28 C29 H29 . . 120.6 ?
O4 C30 O5 . . 125.4(3) ?
O4 C30 C27 . . 118.9(3) ?
O5 C30 C27 . . 115.7(3) ?
C13 C15 H15A . . 109.5 ?
C13 C15 H15B . . 109.5 ?
H15A C15 H15B . . 109.5 ?
C13 C15 H15C . . 109.5 ?
H15A C15 H15C . . 109.5 ?
H15B C15 H15C . . 109.5 ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
C1 H1 O4 2_756 0.95 2.61 3.396(5) 139.8 ?
C4 H4 O4 2_656 0.95 2.4 3.332(5) 166.2 ?
C12 H12 O1 . 0.95 2.56 3.102(5) 116.2 ?
C16 H16A O2 . 0.98 2.57 3.234(5) 125.2 ?
C16 H16A O5 2_756 0.98 2.63 3.487(5) 146.8 ?
C15 H15C O5 2_756 0.98 2.53 3.412(5) 149.4 ?
O1 H1A O4 2_756 0.89(5) 1.80(5) 2.675(4) 170.(5) ?
O1 H1A O5 2_756 0.89(5) 2.58(5) 3.028(4) 112.(4) ?
O1 H1B O3 . 0.84(5) 1.84(5) 2.661(4) 165.(5) ?
C1 H1 O4 2_756 0.95 2.61 3.396(5) 139.8 ?
C4 H4 O4 2_656 0.95 2.4 3.332(5) 166.2 ?
C12 H12 O1 . 0.95 2.56 3.102(5) 116.2 ?
C16 H16A O2 . 0.98 2.57 3.234(5) 125.2 ?
C16 H16A O5 2_756 0.98 2.63 3.487(5) 146.8 ?
C15 H15C O5 2_756 0.98 2.53 3.412(5) 149.4 ?
O1 H1A O4 2_756 0.89(5) 1.80(5) 2.675(4) 170.(5) ?
O1 H1A O5 2_756 0.89(5) 2.58(5) 3.028(4) 112.(4) ?
O1 H1B O3 . 0.84(5) 1.84(5) 2.661(4) 165.(5) ?

