# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Co
_database_code_depnum_ccdc_archive 'CCDC 1447236'
_audit_update_record             
;
2016-07-06 deposited with the CCDC.
2016-07-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C70 H70 Co3 N4 O26'
_chemical_formula_weight         1560.09

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   10.9266(9)
_cell_length_b                   18.0002(10)
_cell_length_c                   18.562(2)
_cell_angle_alpha                90
_cell_angle_beta                 96.911(10)
_cell_angle_gamma                90
_cell_volume                     3624.3(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    2544
_cell_measurement_theta_min      2.4526
_cell_measurement_theta_max      63.2130

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.430
_exptl_crystal_F_000             1614
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    6.022
_shelx_estimated_absorpt_T_min   0.379
_shelx_estimated_absorpt_T_max   0.379
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3788
_exptl_absorpt_correction_T_max  0.7685
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            11090
_diffrn_reflns_av_unetI/netI     0.0611
_diffrn_reflns_av_R_equivalents  0.0357
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         3.432
_diffrn_reflns_theta_max         63.303
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measured_fraction_theta_full 0.887
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_Laue_measured_fraction_full 0.887
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_point_group_measured_fraction_full 0.887
_reflns_number_total             5821
_reflns_number_gt                3707
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1771P)²+5.8951P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5821
_refine_ls_number_parameters     420
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.1405
_refine_ls_R_factor_gt           0.1004
_refine_ls_wR_factor_ref         0.3057
_refine_ls_wR_factor_gt          0.2714
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_restrained_S_all      1.072
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.0000 0.0000 0.5000 0.0484(5) Uani 1 2 d S . P . .
Co2 Co 0.20256(11) 0.02740(6) 0.37291(8) 0.0572(5) Uani 1 1 d . . . . .
C1 C -0.0646(7) 0.0121(4) 0.3317(5) 0.050(2) Uani 1 1 d . . . . .
C2 C -0.1693(7) 0.0273(4) 0.2723(5) 0.049(2) Uani 1 1 d . . . . .
C3 C -0.1432(8) 0.0381(4) 0.2022(5) 0.061(2) Uani 1 1 d . . . . .
H3A H -0.0602 0.0354 0.1920 0.073 Uiso 1 1 calc R U . . .
C4 C -0.2374(8) 0.0528(4) 0.1457(5) 0.064(2) Uani 1 1 d . . . . .
H4A H -0.2191 0.0615 0.0976 0.077 Uiso 1 1 calc R U . . .
C5 C -0.3558(7) 0.0543(4) 0.1619(6) 0.061(2) Uani 1 1 d . . . . .
C6 C -0.3842(8) 0.0444(5) 0.2312(6) 0.065(2) Uani 1 1 d . . . . .
H6A H -0.4673 0.0472 0.2413 0.079 Uiso 1 1 calc R U . . .
C7 C -0.2895(8) 0.0302(4) 0.2864(5) 0.057(2) Uani 1 1 d . . . . .
H7A H -0.3083 0.0224 0.3344 0.068 Uiso 1 1 calc R U . . .
C8 C -0.8994(8) 0.3489(4) -0.0482(5) 0.058(2) Uani 1 1 d . . . . .
C9 C -0.8985(7) 0.2660(4) -0.0346(5) 0.056(2) Uani 1 1 d . . . . .
C10 C -0.8377(9) 0.2208(5) -0.0793(6) 0.073(3) Uani 1 1 d . . . . .
H10A H -0.8038 0.2415 -0.1196 0.088 Uiso 1 1 calc R U . . .
C11 C -0.8265(9) 0.1440(5) -0.0649(7) 0.076(3) Uani 1 1 d . . . . .
H11A H -0.7843 0.1127 -0.0949 0.091 Uiso 1 1 calc R U . . .
C12 C -0.8763(8) 0.1156(4) -0.0081(6) 0.064(3) Uani 1 1 d . . . . .
C13 C -0.9412(8) 0.1596(5) 0.0355(5) 0.068(3) Uani 1 1 d . . . . .
H13A H -0.9780 0.1383 0.0745 0.081 Uiso 1 1 calc R U . . .
C14 C -0.9515(8) 0.2348(4) 0.0212(5) 0.061(2) Uani 1 1 d . . . . .
H14A H -0.9961 0.2654 0.0507 0.073 Uiso 1 1 calc R U . . .
C15 C -0.7812(7) -0.4073(4) -0.0629(6) 0.053(2) Uani 1 1 d . . . . .
C16 C -0.7555(6) -0.3393(4) -0.0161(5) 0.052(2) Uani 1 1 d . . . . .
C17 C -0.7668(7) -0.3423(4) 0.0566(5) 0.054(2) Uani 1 1 d . . . . .
H17A H -0.7989 -0.3856 0.0768 0.064 Uiso 1 1 calc R U . . .
C18 C -0.7314(7) -0.2823(4) 0.1004(5) 0.059(2) Uani 1 1 d . . . . .
H18A H -0.7390 -0.2841 0.1508 0.070 Uiso 1 1 calc R U . . .
C19 C -0.6848(8) -0.2196(4) 0.0709(5) 0.060(2) Uani 1 1 d . . . . .
C20 C -0.6724(7) -0.2154(4) -0.0019(6) 0.065(3) Uani 1 1 d . . . . .
H20A H -0.6413 -0.1715 -0.0215 0.078 Uiso 1 1 calc R U . . .
C21 C -0.7062(7) -0.2765(4) -0.0469(5) 0.056(2) Uani 1 1 d . . . . .
H21A H -0.6959 -0.2754 -0.0970 0.067 Uiso 1 1 calc R U . . .
C22 C -0.5472(7) 0.0252(4) 0.0902(5) 0.060(2) Uani 1 1 d . . . . .
C23 C -0.6530(8) 0.0575(4) 0.0558(5) 0.068(3) Uani 1 1 d . . . . .
H23A H -0.6546 0.1088 0.0437 0.081 Uiso 1 1 calc R U . . .
C24 C -0.7552(8) 0.0143(4) 0.0394(5) 0.063(3) Uani 1 1 d . . . . .
C25 C -0.7560(8) -0.0609(4) 0.0589(6) 0.072(3) Uani 1 1 d . . . . .
H25A H -0.8281 -0.0903 0.0487 0.087 Uiso 1 1 calc R U . . .
C26 C -0.6487(8) -0.0905(4) 0.0934(5) 0.067(3) Uani 1 1 d . . . . .
C27 C -0.5418(8) -0.0493(4) 0.1095(5) 0.067(3) Uani 1 1 d . . . . .
H27A H -0.4682 -0.0710 0.1327 0.080 Uiso 1 1 calc R U . . .
C28 C 0.2514(14) 0.0153(9) 0.2254(8) 0.124(5) Uani 1 1 d . . . . .
H28A H 0.2856 0.0357 0.1832 0.186 Uiso 1 1 calc R U . . .
H28B H 0.2920 -0.0319 0.2395 0.186 Uiso 1 1 calc R U . . .
H28C H 0.1627 0.0070 0.2131 0.186 Uiso 1 1 calc R U . . .
C29 C 0.4515(14) 0.1093(9) 0.4160(9) 0.133(4) Uani 1 1 d . U . . .
H29A H 0.5288 0.1061 0.4485 0.200 Uiso 1 1 calc R U . . .
H29B H 0.4694 0.1092 0.3655 0.200 Uiso 1 1 calc R U . . .
H29C H 0.4084 0.1553 0.4257 0.200 Uiso 1 1 calc R U . . .
C30 C -1.077(2) 0.2111(14) -0.2425(13) 0.207(10) Uiso 1 1 d . . . . .
H30A H -1.1402 0.2038 -0.2840 0.311 Uiso 1 1 calc R U . . .
H30B H -1.1009 0.2526 -0.2130 0.311 Uiso 1 1 calc R U . . .
H30C H -1.0692 0.1658 -0.2130 0.311 Uiso 1 1 calc R U . . .
C31 C -0.8990(15) 0.1696(9) -0.2932(8) 0.124(5) Uiso 1 1 d . . . . .
H31A H -0.9046 0.1247 -0.2640 0.186 Uiso 1 1 calc R U . . .
H31B H -0.8126 0.1852 -0.2907 0.186 Uiso 1 1 calc R U . . .
H31C H -0.9312 0.1592 -0.3438 0.186 Uiso 1 1 calc R U . . .
C32 C -0.9124(14) 0.2993(8) -0.2633(7) 0.103(4) Uiso 1 1 d . . . . .
H32A H -0.9612 0.3402 -0.2514 0.123 Uiso 1 1 calc R U . . .
C33 C 0.371(2) 0.2183(13) 0.5888(13) 0.197(9) Uiso 1 1 d . . . . .
H33A H 0.4257 0.2327 0.5533 0.296 Uiso 1 1 calc R U . . .
H33B H 0.3288 0.2624 0.6047 0.296 Uiso 1 1 calc R U . . .
H33C H 0.3093 0.1829 0.5665 0.296 Uiso 1 1 calc R U . . .
C34 C 0.480(3) 0.2368(16) 0.7111(16) 0.242(12) Uiso 1 1 d . . . . .
H34A H 0.4341 0.2268 0.7523 0.363 Uiso 1 1 calc R U . . .
H34B H 0.4610 0.2871 0.6927 0.363 Uiso 1 1 calc R U . . .
H34C H 0.5687 0.2328 0.7269 0.363 Uiso 1 1 calc R U . . .
C35 C 0.478(2) 0.1158(15) 0.6501(14) 0.186(9) Uiso 1 1 d . . . . .
H35A H 0.5249 0.0961 0.6922 0.223 Uiso 1 1 calc R U . . .
N1 N -0.9683(11) 0.2264(7) -0.2664(6) 0.110(3) Uiso 1 1 d . . . . .
N2 N 0.4448(18) 0.1826(12) 0.6533(10) 0.178(6) Uiso 1 1 d . . . . .
O1 O -0.0910(5) 0.0067(3) 0.3949(3) 0.0530(14) Uani 1 1 d . . . . .
O2 O 0.0409(5) 0.0068(3) 0.3114(3) 0.0640(16) Uani 1 1 d . . . . .
O3 O -0.4461(5) 0.0718(3) 0.1040(4) 0.0744(19) Uani 1 1 d . . . . .
O4 O -0.8526(7) 0.3701(3) -0.1026(4) 0.0742(18) Uani 1 1 d . . . . .
O5 O -0.9463(5) 0.3891(3) -0.0026(3) 0.0586(15) Uani 1 1 d . . . . .
O6 O -0.8680(5) 0.0398(3) 0.0071(4) 0.080(2) Uani 1 1 d . . . . .
O7 O -0.7499(5) -0.4099(3) -0.1249(4) 0.0630(15) Uani 1 1 d . . . . .
O8 O -0.8304(5) -0.4641(3) -0.0360(3) 0.0536(14) Uani 1 1 d . . . . .
O9 O -0.6441(6) -0.1637(3) 0.1185(3) 0.075(2) Uani 1 1 d . . . . .
O10 O 0.2697(7) 0.0624(4) 0.2795(4) 0.085(2) Uani 1 1 d . . . . .
O11 O 0.3783(7) 0.0494(5) 0.4273(5) 0.110(3) Uani 1 1 d . U . . .
O12 O -0.8105(12) 0.3116(7) -0.2746(6) 0.152(4) Uiso 1 1 d . . . . .
O13 O 0.4538(15) 0.0691(9) 0.5931(9) 0.196(6) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O5 2.083(5) 4_666 ?
Co1 O5 2.083(5) 2_445 ?
Co1 O1 2.085(6) . ?
Co1 O1 2.085(6) 3_556 ?
Co1 O8 2.144(5) 4_656 ?
Co1 O8 2.144(5) 2_455 ?
Co2 O4 2.010(6) 4_666 ?
Co2 O2 2.019(6) . ?
Co2 O10 2.060(8) . ?
Co2 O11 2.098(7) . ?
Co2 O8 2.106(6) 4_656 ?
Co2 O7 2.176(6) 4_656 ?
Co2 C15 2.464(7) 4_656 ?
C1 O1 1.244(10) . ?
C1 O2 1.258(11) . ?
C1 C2 1.516(10) . ?
C2 C7 1.370(12) . ?
C2 C3 1.379(13) . ?
C3 C4 1.404(11) . ?
C3 H3A 0.9500 . ?
C4 C5 1.364(13) . ?
C4 H4A 0.9500 . ?
C5 C6 1.371(14) . ?
C5 O3 1.404(9) . ?
C6 C7 1.389(12) . ?
C6 H6A 0.9500 . ?
C7 H7A 0.9500 . ?
C8 O4 1.246(11) . ?
C8 O5 1.268(11) . ?
C8 C9 1.513(11) . ?
C9 C14 1.366(13) . ?
C9 C10 1.387(13) . ?
C10 C11 1.411(12) . ?
C10 H10A 0.9500 . ?
C11 C12 1.344(14) . ?
C11 H11A 0.9500 . ?
C12 C13 1.386(14) . ?
C12 O6 1.394(9) . ?
C13 C14 1.382(11) . ?
C13 H13A 0.9500 . ?
C14 H14A 0.9500 . ?
C15 O7 1.240(10) . ?
C15 O8 1.283(10) . ?
C15 C16 1.508(10) . ?
C15 Co2 2.464(7) 4_455 ?
C16 C17 1.371(12) . ?
C16 C21 1.403(11) . ?
C17 C18 1.379(11) . ?
C17 H17A 0.9500 . ?
C18 C19 1.378(12) . ?
C18 H18A 0.9500 . ?
C19 C20 1.376(13) . ?
C19 O9 1.376(9) . ?
C20 C21 1.404(11) . ?
C20 H20A 0.9500 . ?
C21 H21A 0.9500 . ?
C22 C23 1.380(11) . ?
C22 C27 1.387(11) . ?
C22 O3 1.387(9) . ?
C23 C24 1.365(11) . ?
C23 H23A 0.9500 . ?
C24 O6 1.382(9) . ?
C24 C25 1.402(10) . ?
C25 C26 1.374(11) . ?
C25 H25A 0.9500 . ?
C26 C27 1.386(11) . ?
C26 O9 1.396(9) . ?
C27 H27A 0.9500 . ?
C28 O10 1.310(16) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 O11 1.373(15) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 N1 1.35(2) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 N1 1.399(17) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 O12 1.178(15) . ?
C32 N1 1.447(17) . ?
C32 H32A 0.9500 . ?
C33 N2 1.51(2) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 N2 1.47(3) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 N2 1.26(3) . ?
C35 O13 1.35(2) . ?
C35 H35A 0.9500 . ?
O4 Co2 2.010(6) 4_465 ?
O5 Co1 2.083(5) 2_455 ?
O7 Co2 2.176(6) 4_455 ?
O8 Co2 2.105(6) 4_455 ?
O8 Co1 2.144(5) 2_445 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O5 Co1 O5 180.0 4_666 2_445 ?
O5 Co1 O1 91.5(2) 4_666 . ?
O5 Co1 O1 88.5(2) 2_445 . ?
O5 Co1 O1 88.5(2) 4_666 3_556 ?
O5 Co1 O1 91.5(2) 2_445 3_556 ?
O1 Co1 O1 180.0 . 3_556 ?
O5 Co1 O8 91.5(2) 4_666 4_656 ?
O5 Co1 O8 88.5(2) 2_445 4_656 ?
O1 Co1 O8 93.3(2) . 4_656 ?
O1 Co1 O8 86.7(2) 3_556 4_656 ?
O5 Co1 O8 88.5(2) 4_666 2_455 ?
O5 Co1 O8 91.5(2) 2_445 2_455 ?
O1 Co1 O8 86.7(2) . 2_455 ?
O1 Co1 O8 93.3(2) 3_556 2_455 ?
O8 Co1 O8 180.0 4_656 2_455 ?
O4 Co2 O2 91.8(3) 4_666 . ?
O4 Co2 O10 93.3(3) 4_666 . ?
O2 Co2 O10 87.5(3) . . ?
O4 Co2 O11 90.0(3) 4_666 . ?
O2 Co2 O11 174.4(3) . . ?
O10 Co2 O11 87.1(3) . . ?
O4 Co2 O8 103.3(3) 4_666 4_656 ?
O2 Co2 O8 97.6(2) . 4_656 ?
O10 Co2 O8 162.4(3) . 4_656 ?
O11 Co2 O8 87.2(3) . 4_656 ?
O4 Co2 O7 164.8(3) 4_666 4_656 ?
O2 Co2 O7 91.3(2) . 4_656 ?
O10 Co2 O7 101.8(3) . 4_656 ?
O11 Co2 O7 88.4(3) . 4_656 ?
O8 Co2 O7 61.5(2) 4_656 4_656 ?
O4 Co2 C15 134.6(3) 4_666 4_656 ?
O2 Co2 C15 96.8(2) . 4_656 ?
O10 Co2 C15 131.5(3) . 4_656 ?
O11 Co2 C15 85.7(3) . 4_656 ?
O8 Co2 C15 31.4(3) 4_656 4_656 ?
O7 Co2 C15 30.2(3) 4_656 4_656 ?
O1 C1 O2 126.9(7) . . ?
O1 C1 C2 117.3(8) . . ?
O2 C1 C2 115.8(8) . . ?
C7 C2 C3 119.1(7) . . ?
C7 C2 C1 121.7(8) . . ?
C3 C2 C1 119.2(8) . . ?
C2 C3 C4 121.0(9) . . ?
C2 C3 H3A 119.5 . . ?
C4 C3 H3A 119.5 . . ?
C5 C4 C3 118.0(10) . . ?
C5 C4 H4A 121.0 . . ?
C3 C4 H4A 121.0 . . ?
C4 C5 C6 122.2(8) . . ?
C4 C5 O3 115.7(9) . . ?
C6 C5 O3 122.0(8) . . ?
C5 C6 C7 118.9(9) . . ?
C5 C6 H6A 120.5 . . ?
C7 C6 H6A 120.5 . . ?
C2 C7 C6 120.8(9) . . ?
C2 C7 H7A 119.6 . . ?
C6 C7 H7A 119.6 . . ?
O4 C8 O5 127.1(8) . . ?
O4 C8 C9 116.3(8) . . ?
O5 C8 C9 116.6(9) . . ?
C14 C9 C10 119.4(8) . . ?
C14 C9 C8 122.4(8) . . ?
C10 C9 C8 118.1(9) . . ?
C9 C10 C11 119.8(10) . . ?
C9 C10 H10A 120.1 . . ?
C11 C10 H10A 120.1 . . ?
C12 C11 C10 119.2(10) . . ?
C12 C11 H11A 120.4 . . ?
C10 C11 H11A 120.4 . . ?
C11 C12 C13 121.7(7) . . ?
C11 C12 O6 120.6(9) . . ?
C13 C12 O6 117.7(10) . . ?
C12 C13 C14 118.9(10) . . ?
C12 C13 H13A 120.6 . . ?
C14 C13 H13A 120.6 . . ?
C9 C14 C13 121.0(9) . . ?
C9 C14 H14A 119.5 . . ?
C13 C14 H14A 119.5 . . ?
O7 C15 O8 120.4(7) . . ?
O7 C15 C16 120.8(8) . . ?
O8 C15 C16 118.7(9) . . ?
O7 C15 Co2 62.0(4) . 4_455 ?
O8 C15 Co2 58.7(4) . 4_455 ?
C16 C15 Co2 171.2(5) . 4_455 ?
C17 C16 C21 121.1(7) . . ?
C17 C16 C15 120.2(7) . . ?
C21 C16 C15 118.2(9) . . ?
C16 C17 C18 119.8(8) . . ?
C16 C17 H17A 120.1 . . ?
C18 C17 H17A 120.1 . . ?
C19 C18 C17 119.9(9) . . ?
C19 C18 H18A 120.1 . . ?
C17 C18 H18A 120.1 . . ?
C20 C19 O9 121.9(8) . . ?
C20 C19 C18 121.3(7) . . ?
O9 C19 C18 116.7(9) . . ?
C19 C20 C21 119.4(8) . . ?
C19 C20 H20A 120.3 . . ?
C21 C20 H20A 120.3 . . ?
C20 C21 C16 118.4(9) . . ?
C20 C21 H21A 120.8 . . ?
C16 C21 H21A 120.8 . . ?
C23 C22 C27 122.3(7) . . ?
C23 C22 O3 115.7(7) . . ?
C27 C22 O3 121.9(7) . . ?
C24 C23 C22 118.7(7) . . ?
C24 C23 H23A 120.7 . . ?
C22 C23 H23A 120.7 . . ?
C23 C24 O6 124.8(7) . . ?
C23 C24 C25 121.5(7) . . ?
O6 C24 C25 113.6(7) . . ?
C26 C25 C24 117.7(7) . . ?
C26 C25 H25A 121.2 . . ?
C24 C25 H25A 121.2 . . ?
C25 C26 C27 122.8(7) . . ?
C25 C26 O9 121.1(7) . . ?
C27 C26 O9 116.0(7) . . ?
C26 C27 C22 117.0(7) . . ?
C26 C27 H27A 121.5 . . ?
C22 C27 H27A 121.5 . . ?
O10 C28 H28A 109.5 . . ?
O10 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
O10 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O11 C29 H29A 109.5 . . ?
O11 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
O11 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N1 C30 H30A 109.5 . . ?
N1 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
N1 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N1 C31 H31A 109.5 . . ?
N1 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
N1 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
O12 C32 N1 124.5(15) . . ?
O12 C32 H32A 117.7 . . ?
N1 C32 H32A 117.7 . . ?
N2 C33 H33A 109.5 . . ?
N2 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
N2 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
N2 C34 H34A 109.5 . . ?
N2 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
N2 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
N2 C35 O13 127(3) . . ?
N2 C35 H35A 116.6 . . ?
O13 C35 H35A 116.5 . . ?
C30 N1 C31 120.4(16) . . ?
C30 N1 C32 123.9(16) . . ?
C31 N1 C32 115.6(13) . . ?
C35 N2 C34 128(3) . . ?
C35 N2 C33 120(2) . . ?
C34 N2 C33 111(2) . . ?
C1 O1 Co1 138.4(5) . . ?
C1 O2 Co2 126.0(6) . . ?
C22 O3 C5 118.4(6) . . ?
C8 O4 Co2 129.0(6) . 4_465 ?
C8 O5 Co1 134.5(6) . 2_455 ?
C24 O6 C12 116.5(6) . . ?
C15 O7 Co2 87.8(5) . 4_455 ?
C15 O8 Co2 89.9(5) . 4_455 ?
C15 O8 Co1 141.3(5) . 2_445 ?
Co2 O8 Co1 109.0(2) 4_455 2_445 ?
C19 O9 C26 118.7(6) . . ?
C28 O10 Co2 114.3(8) . . ?
C29 O11 Co2 126.2(8) . . ?

_refine_diff_density_max         0.989
_refine_diff_density_min         -0.739
_refine_diff_density_rms         0.111

_shelxl_version_number           2014-3

####################################################################### 
# 
# 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_Cd
_database_code_depnum_ccdc_archive 'CCDC 1447237'
_audit_update_record             
;
2016-07-06 deposited with the CCDC.
2016-07-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C63 H89 Cd3 N3 O44'
_chemical_formula_weight         1929.57

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd 0.1185 4.6533 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   16.7644(3)
_cell_length_b                   17.8611(2)
_cell_length_c                   16.4068(2)
_cell_angle_alpha                90
_cell_angle_beta                 113.298(2)
_cell_angle_gamma                90
_cell_volume                     4512.12(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    10605
_cell_measurement_theta_min      3.7740
_cell_measurement_theta_max      73.5670

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.420
_exptl_crystal_F_000             1968
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    6.388
_shelx_estimated_absorpt_T_min   0.447
_shelx_estimated_absorpt_T_max   0.568
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.58948
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 In complex 2, free solvent molecules were disordered, therefore, the diffused electron densities resulting from these residual solvent molecules were removed from the data set using the SQUEEZE routing of PLATON and refined further using the data generated. The number of electrons in the voids is 629, which may be assigned to 3DMF and 19 water guest solvents molecules.
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            17826
_diffrn_reflns_av_unetI/netI     0.0233
_diffrn_reflns_av_R_equivalents  0.0198
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         3.790
_diffrn_reflns_theta_max         73.917
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             8899
_reflns_number_gt                7667
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1199P)²+3.3834P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.00011(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         8899
_refine_ls_number_parameters     359
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0646
_refine_ls_R_factor_gt           0.0583
_refine_ls_wR_factor_ref         0.1912
_refine_ls_wR_factor_gt          0.1840
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_restrained_S_all      1.093
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 1.0000 0.5000 0.5000 0.04940(15) Uani 1 2 d S . P . .
Cd2 Cd 0.97764(3) 0.29942(2) 0.48886(3) 0.07716(17) Uani 1 1 d . . . . .
C1 C 0.8524(3) 0.3996(4) 0.3416(3) 0.0744(15) Uani 1 1 d . . . . .
C2 C 0.7775(3) 0.4123(4) 0.2534(3) 0.0751(15) Uani 1 1 d . . . . .
C3 C 0.7313(4) 0.3529(5) 0.2024(4) 0.096(2) Uani 1 1 d . . . . .
H3A H 0.7457 0.3033 0.2244 0.115 Uiso 1 1 calc R U . . .
C4 C 0.6667(4) 0.3634(6) 0.1223(5) 0.117(3) Uani 1 1 d . . . . .
H4A H 0.6354 0.3221 0.0880 0.140 Uiso 1 1 calc R U . . .
C5 C 0.6469(4) 0.4354(7) 0.0913(4) 0.116(3) Uani 1 1 d . . . . .
C6 C 0.6881(5) 0.4972(6) 0.1395(4) 0.113(3) Uani 1 1 d . . . . .
H6A H 0.6722 0.5465 0.1176 0.135 Uiso 1 1 calc R U . . .
C7 C 0.7549(5) 0.4836(5) 0.2231(4) 0.094(2) Uani 1 1 d . . . . .
H7A H 0.7847 0.5247 0.2591 0.113 Uiso 1 1 calc R U . . .
C8 C 0.9148(3) 0.3964(3) -0.3890(3) 0.0671(13) Uani 1 1 d . . . . .
C9 C 0.8734(3) 0.4033(3) -0.3231(3) 0.0686(14) Uani 1 1 d . . . . .
C10 C 0.8718(4) 0.3422(5) -0.2715(4) 0.097(2) Uani 1 1 d . . . . .
H10A H 0.8933 0.2947 -0.2792 0.116 Uiso 1 1 calc R U . . .
C11 C 0.8364(5) 0.3537(7) -0.2063(4) 0.128(4) Uani 1 1 d . . . . .
H11A H 0.8365 0.3132 -0.1687 0.153 Uiso 1 1 calc R U . . .
C12 C 0.8031(4) 0.4194(7) -0.1963(4) 0.135(4) Uani 1 1 d . . . . .
C13 C 0.8016(5) 0.4781(6) -0.2476(5) 0.120(3) Uani 1 1 d . . . . .
H13A H 0.7767 0.5243 -0.2410 0.144 Uiso 1 1 calc R U . . .
C14 C 0.8374(4) 0.4700(5) -0.3112(4) 0.092(2) Uani 1 1 d . . . . .
H14A H 0.8370 0.5116 -0.3474 0.111 Uiso 1 1 calc R U . . .
C15 C 0.1418(3) 0.3563(3) -0.4304(3) 0.0686(12) Uani 1 1 d . . . . .
C16 C 0.2305(3) 0.3872(3) -0.3942(3) 0.0657(12) Uani 1 1 d . . . . .
C17 C 0.2498(3) 0.4529(4) -0.4280(3) 0.0846(19) Uani 1 1 d . . . . .
H17A H 0.2051 0.4776 -0.4755 0.101 Uiso 1 1 calc R U . . .
C18 C 0.3333(4) 0.4834(5) -0.3937(4) 0.107(3) Uani 1 1 d . . . . .
H18A H 0.3450 0.5298 -0.4151 0.129 Uiso 1 1 calc R U . . .
C19 C 0.3987(3) 0.4443(5) -0.3278(3) 0.090(2) Uani 1 1 d . . . . .
C20 C 0.3820(4) 0.3792(4) -0.2941(4) 0.0800(15) Uani 1 1 d . . . . .
H20A H 0.4276 0.3532 -0.2489 0.096 Uiso 1 1 calc R U . . .
C21 C 0.2964(4) 0.3507(4) -0.3268(4) 0.0821(15) Uani 1 1 d . . . . .
H21A H 0.2841 0.3062 -0.3022 0.099 Uiso 1 1 calc R U . . .
C22 C 0.5994(3) 0.4483(4) -0.0661(3) 0.0779(15) Uani 1 1 d . . . . .
C23 C 0.6812(3) 0.4377(4) -0.0614(3) 0.0730(14) Uani 1 1 d . . . . .
H23A H 0.7282 0.4301 -0.0058 0.088 Uiso 1 1 calc R U . . .
C24 C 0.6947(3) 0.4382(5) -0.1374(4) 0.100(2) Uani 1 1 d . . . . .
C25 C 0.6265(4) 0.4440(7) -0.2194(4) 0.130(4) Uani 1 1 d . . . . .
H25A H 0.6354 0.4387 -0.2729 0.156 Uiso 1 1 calc R U . . .
C26 C 0.5447(3) 0.4580(5) -0.2206(4) 0.091(2) Uani 1 1 d . . . . .
C27 C 0.5301(3) 0.4602(4) -0.1458(4) 0.0830(16) Uani 1 1 d . . . . .
H27A H 0.4736 0.4697 -0.1478 0.100 Uiso 1 1 calc R U . . .
O1 O 0.8646(3) 0.3335(3) 0.3725(3) 0.0838(11) Uani 1 1 d . . . . .
O1W O 0.9507(4) 0.1779(3) 0.5257(5) 0.146(3) Uani 1 1 d . . . . .
O2W O 1.0359(4) 0.2394(4) 0.3977(4) 0.125(2) Uani 1 1 d . . . . .
O2 O 0.8977(3) 0.4545(3) 0.3752(2) 0.0930(13) Uani 1 1 d . . . . .
O3 O 0.9315(3) 0.3317(3) -0.4055(3) 0.0926(12) Uani 1 1 d . . . . .
O4 O 0.9286(3) 0.4560(3) -0.4199(3) 0.0873(12) Uani 1 1 d . . . . .
O5 O 0.0801(2) 0.3939(2) -0.4882(2) 0.0658(8) Uani 1 1 d . . . . .
O6 O 0.1277(3) 0.2934(2) -0.4059(3) 0.0951(13) Uani 1 1 d . . . . .
O7 O 0.5798(3) 0.4508(5) 0.0074(3) 0.140(3) Uani 1 1 d . . . . .
O8 O 0.7797(3) 0.4284(6) -0.1244(3) 0.196(5) Uani 1 1 d . . . . .
O9 O 0.4809(2) 0.4735(5) -0.3029(3) 0.139(3) Uani 1 1 d . . . . .


_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 O2 2.239(3) . ?
Cd1 O2 2.239(3) 3_766 ?
Cd1 O4 2.240(3) 3_765 ?
Cd1 O4 2.240(3) 1_556 ?
Cd1 O5 2.286(3) 3_665 ?
Cd1 O5 2.286(3) 1_656 ?
Cd2 O1 2.179(4) . ?
Cd2 O3 2.235(4) 1_556 ?
Cd2 O5 2.329(4) 1_656 ?
Cd2 O1W 2.344(7) . ?
Cd2 O2W 2.345(5) . ?
Cd2 O6 2.425(5) 1_656 ?
Cd2 C15 2.734(5) 1_656 ?
C1 O2 1.230(7) . ?
C1 O1 1.269(8) . ?
C1 C2 1.512(7) . ?
C2 C7 1.364(10) . ?
C2 C3 1.384(9) . ?
C3 C4 1.345(10) . ?
C3 H3A 0.9500 . ?
C4 C5 1.375(15) . ?
C4 H4A 0.9500 . ?
C5 C6 1.373(12) . ?
C5 O7 1.419(8) . ?
C6 C7 1.407(9) . ?
C6 H6A 0.9500 . ?
C7 H7A 0.9500 . ?
C8 O4 1.239(7) . ?
C8 O3 1.246(7) . ?
C8 C9 1.503(7) . ?
C9 C14 1.381(10) . ?
C9 C10 1.389(8) . ?
C10 C11 1.427(10) . ?
C10 H10A 0.9500 . ?
C11 C12 1.337(15) . ?
C11 H11A 0.9500 . ?
C12 C13 1.338(13) . ?
C12 O8 1.393(8) . ?
C13 C14 1.404(9) . ?
C13 H13A 0.9500 . ?
C14 H14A 0.9500 . ?
C15 O6 1.246(7) . ?
C15 O5 1.282(6) . ?
C15 C16 1.473(7) . ?
C15 Cd2 2.734(5) 1_454 ?
C16 C21 1.379(7) . ?
C16 C17 1.389(9) . ?
C17 C18 1.396(8) . ?
C17 H17A 0.9500 . ?
C18 C19 1.386(8) . ?
C18 H18A 0.9500 . ?
C19 C20 1.364(10) . ?
C19 O9 1.376(7) . ?
C20 C21 1.414(9) . ?
C20 H20A 0.9500 . ?
C21 H21A 0.9500 . ?
C22 C23 1.356(7) . ?
C22 O7 1.369(7) . ?
C22 C27 1.380(7) . ?
C23 C24 1.353(8) . ?
C23 H23A 0.9500 . ?
C24 O8 1.365(7) . ?
C24 C25 1.383(8) . ?
C25 C26 1.387(8) . ?
C25 H25A 0.9500 . ?
C26 C27 1.344(8) . ?
C26 O9 1.379(6) . ?
C27 H27A 0.9500 . ?
O3 Cd2 2.235(4) 1_554 ?
O4 Cd1 2.240(3) 1_554 ?
O5 Cd1 2.286(3) 1_454 ?
O5 Cd2 2.329(4) 1_454 ?
O6 Cd2 2.425(5) 1_454 ?

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
O2 Cd1 O2 180.0 . 3_766 ?
O2 Cd1 O4 89.14(18) . 3_765 ?
O2 Cd1 O4 90.86(18) 3_766 3_765 ?
O2 Cd1 O4 90.86(18) . 1_556 ?
O2 Cd1 O4 89.14(18) 3_766 1_556 ?
O4 Cd1 O4 180.0 3_765 1_556 ?
O2 Cd1 O5 90.66(16) . 3_665 ?
O2 Cd1 O5 89.34(16) 3_766 3_665 ?
O4 Cd1 O5 95.22(15) 3_765 3_665 ?
O4 Cd1 O5 84.78(15) 1_556 3_665 ?
O2 Cd1 O5 89.34(16) . 1_656 ?
O2 Cd1 O5 90.66(16) 3_766 1_656 ?
O4 Cd1 O5 84.78(15) 3_765 1_656 ?
O4 Cd1 O5 95.22(15) 1_556 1_656 ?
O5 Cd1 O5 180.0 3_665 1_656 ?
O1 Cd2 O3 99.19(18) . 1_556 ?
O1 Cd2 O5 105.66(15) . 1_656 ?
O3 Cd2 O5 98.46(15) 1_556 1_656 ?
O1 Cd2 O1W 107.2(2) . . ?
O3 Cd2 O1W 83.0(2) 1_556 . ?
O5 Cd2 O1W 146.48(17) 1_656 . ?
O1 Cd2 O2W 90.37(19) . . ?
O3 Cd2 O2W 166.4(2) 1_556 . ?
O5 Cd2 O2W 88.16(18) 1_656 . ?
O1W Cd2 O2W 85.0(3) . . ?
O1 Cd2 O6 159.08(18) . 1_656 ?
O3 Cd2 O6 92.22(19) 1_556 1_656 ?
O5 Cd2 O6 54.99(14) 1_656 1_656 ?
O1W Cd2 O6 91.53(19) . 1_656 ?
O2W Cd2 O6 81.80(18) . 1_656 ?
O1 Cd2 C15 132.94(18) . 1_656 ?
O3 Cd2 C15 96.86(16) 1_556 1_656 ?
O5 Cd2 C15 27.90(15) 1_656 1_656 ?
O1W Cd2 C15 118.6(2) . 1_656 ?
O2W Cd2 C15 83.41(17) . 1_656 ?
O6 Cd2 C15 27.12(16) 1_656 1_656 ?
O2 C1 O1 126.2(5) . . ?
O2 C1 C2 116.2(6) . . ?
O1 C1 C2 117.6(5) . . ?
C7 C2 C3 119.2(6) . . ?
C7 C2 C1 119.7(5) . . ?
C3 C2 C1 121.2(7) . . ?
C4 C3 C2 121.7(9) . . ?
C4 C3 H3A 119.2 . . ?
C2 C3 H3A 119.2 . . ?
C3 C4 C5 118.4(8) . . ?
C3 C4 H4A 120.8 . . ?
C5 C4 H4A 120.8 . . ?
C6 C5 C4 123.0(6) . . ?
C6 C5 O7 115.4(9) . . ?
C4 C5 O7 121.6(8) . . ?
C5 C6 C7 116.6(8) . . ?
C5 C6 H6A 121.7 . . ?
C7 C6 H6A 121.7 . . ?
C2 C7 C6 121.0(7) . . ?
C2 C7 H7A 119.5 . . ?
C6 C7 H7A 119.5 . . ?
O4 C8 O3 127.8(5) . . ?
O4 C8 C9 116.1(6) . . ?
O3 C8 C9 116.1(5) . . ?
C14 C9 C10 118.5(6) . . ?
C14 C9 C8 121.5(5) . . ?
C10 C9 C8 120.0(6) . . ?
C9 C10 C11 117.3(8) . . ?
C9 C10 H10A 121.4 . . ?
C11 C10 H10A 121.4 . . ?
C12 C11 C10 122.3(7) . . ?
C12 C11 H11A 118.8 . . ?
C10 C11 H11A 118.8 . . ?
C11 C12 C13 121.1(7) . . ?
C11 C12 O8 118.5(8) . . ?
C13 C12 O8 120.0(11) . . ?
C12 C13 C14 118.6(9) . . ?
C12 C13 H13A 120.7 . . ?
C14 C13 H13A 120.7 . . ?
C9 C14 C13 122.2(7) . . ?
C9 C14 H14A 118.9 . . ?
C13 C14 H14A 118.9 . . ?
O6 C15 O5 120.6(5) . . ?
O6 C15 C16 119.9(5) . . ?
O5 C15 C16 119.5(5) . . ?
O6 C15 Cd2 62.5(3) . 1_454 ?
O5 C15 Cd2 58.2(3) . 1_454 ?
C16 C15 Cd2 175.2(4) . 1_454 ?
C21 C16 C17 118.7(5) . . ?
C21 C16 C15 120.4(6) . . ?
C17 C16 C15 120.9(5) . . ?
C16 C17 C18 121.6(5) . . ?
C16 C17 H17A 119.2 . . ?
C18 C17 H17A 119.2 . . ?
C19 C18 C17 118.4(6) . . ?
C19 C18 H18A 120.8 . . ?
C17 C18 H18A 120.8 . . ?
C20 C19 O9 123.1(5) . . ?
C20 C19 C18 121.3(5) . . ?
O9 C19 C18 115.5(6) . . ?
C19 C20 C21 119.6(5) . . ?
C19 C20 H20A 120.2 . . ?
C21 C20 H20A 120.2 . . ?
C16 C21 C20 120.3(6) . . ?
C16 C21 H21A 119.9 . . ?
C20 C21 H21A 119.9 . . ?
C23 C22 O7 123.0(5) . . ?
C23 C22 C27 121.9(5) . . ?
O7 C22 C27 115.1(5) . . ?
C24 C23 C22 118.8(5) . . ?
C24 C23 H23A 120.6 . . ?
C22 C23 H23A 120.6 . . ?
C23 C24 O8 113.5(5) . . ?
C23 C24 C25 121.5(5) . . ?
O8 C24 C25 124.9(6) . . ?
C24 C25 C26 117.4(6) . . ?
C24 C25 H25A 121.3 . . ?
C26 C25 H25A 121.3 . . ?
C27 C26 O9 122.5(5) . . ?
C27 C26 C25 121.9(5) . . ?
O9 C26 C25 115.5(5) . . ?
C26 C27 C22 118.2(5) . . ?
C26 C27 H27A 120.9 . . ?
C22 C27 H27A 120.9 . . ?
C1 O1 Cd2 123.8(3) . . ?
C1 O2 Cd1 144.4(4) . . ?
C8 O3 Cd2 125.8(3) . 1_554 ?
C8 O4 Cd1 140.5(4) . 1_554 ?
C15 O5 Cd1 140.6(3) . 1_454 ?
C15 O5 Cd2 93.9(3) . 1_454 ?
Cd1 O5 Cd2 102.48(13) 1_454 1_454 ?
C15 O6 Cd2 90.4(3) . 1_454 ?
C22 O7 C5 118.2(4) . . ?
C24 O8 C12 120.6(5) . . ?
C19 O9 C26 120.8(4) . . ?

_refine_diff_density_max         1.636
_refine_diff_density_min         -1.511
_refine_diff_density_rms         0.095

_shelxl_version_number           2014-3


# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.016 0.494 -0.005 2463 629 ' '
_platon_squeeze_details          ?
####################################################################### 
# 
# 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_Mn
_database_code_depnum_ccdc_archive 'CCDC 1447238'
_audit_update_record             
;
2016-07-06 deposited with the CCDC.
2016-07-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C66 H62 Mn3 N4 O24'
_chemical_formula_weight         1460.01

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'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.2193(6)
_cell_length_b                   11.1861(5)
_cell_length_c                   16.2350(7)
_cell_angle_alpha                95.0060(10)
_cell_angle_beta                 91.712(2)
_cell_angle_gamma                112.6900(10)
_cell_volume                     1701.64(15)
_cell_formula_units_Z            1
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    4331
_cell_measurement_theta_min      3.04
_cell_measurement_theta_max      27.45

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.425
_exptl_crystal_F_000             753
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.630
_shelx_estimated_absorpt_T_min   0.884
_shelx_estimated_absorpt_T_max   0.940
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5612
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Rigaku R-AXIS SPIDER IP'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            25426
_diffrn_reflns_av_unetI/netI     0.0812
_diffrn_reflns_av_R_equivalents  0.0827
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         3.040
_diffrn_reflns_theta_max         27.448
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             7756
_reflns_number_gt                4331
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0710P)²+0.4182P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7756
_refine_ls_number_parameters     443
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1147
_refine_ls_R_factor_gt           0.0500
_refine_ls_wR_factor_ref         0.1600
_refine_ls_wR_factor_gt          0.1157
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_restrained_S_all      1.031
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 1.0000 1.0000 0.5000 0.03339(18) Uani 1 2 d S . P . .
Mn2 Mn 0.71872(5) 0.71668(5) 0.56147(3) 0.03950(16) Uani 1 1 d . . . . .
C1 C 0.7326(3) 0.7319(3) 0.4008(2) 0.0390(8) Uani 1 1 d . . . . .
C2 C 0.7201(4) 0.7444(3) 0.3097(2) 0.0394(8) Uani 1 1 d . . . . .
C3 C 0.6485(4) 0.6373(4) 0.2537(2) 0.0472(9) Uani 1 1 d . . . . .
H3A H 0.6088 0.5535 0.2726 0.057 Uiso 1 1 calc R U . . .
C4 C 0.6334(4) 0.6497(4) 0.1699(2) 0.0539(10) Uani 1 1 d . . . . .
H4A H 0.5844 0.5754 0.1314 0.065 Uiso 1 1 calc R U . . .
C5 C 0.6907(4) 0.7716(4) 0.1441(2) 0.0485(9) Uani 1 1 d . . . . .
C6 C 0.7628(4) 0.8803(4) 0.1981(2) 0.0548(10) Uani 1 1 d . . . . .
H6A H 0.8020 0.9637 0.1785 0.066 Uiso 1 1 calc R U . . .
C7 C 0.7780(4) 0.8672(4) 0.2819(2) 0.0495(9) Uani 1 1 d . . . . .
H7A H 0.8278 0.9419 0.3201 0.059 Uiso 1 1 calc R U . . .
C8 C 0.1621(4) 1.0177(4) 0.3355(2) 0.0432(8) Uani 1 1 d . . . . .
C9 C 0.1699(4) 0.9398(4) 0.2566(2) 0.0419(8) Uani 1 1 d . . . . .
C10 C 0.0943(4) 0.8052(4) 0.2449(2) 0.0527(10) Uani 1 1 d . . . . .
H10A H 0.0366 0.7625 0.2868 0.063 Uiso 1 1 calc R U . . .
C11 C 0.1022(5) 0.7326(4) 0.1726(3) 0.0582(11) Uani 1 1 d . . . . .
H11A H 0.0493 0.6411 0.1643 0.070 Uiso 1 1 calc R U . . .
C12 C 0.1882(4) 0.7960(4) 0.1133(2) 0.0470(9) Uani 1 1 d . . . . .
C13 C 0.2627(4) 0.9285(4) 0.1230(2) 0.0535(10) Uani 1 1 d . . . . .
H13A H 0.3205 0.9707 0.0810 0.064 Uiso 1 1 calc R U . . .
C14 C 0.2526(4) 1.0000(4) 0.1949(2) 0.0469(9) Uani 1 1 d . . . . .
H14A H 0.3033 1.0918 0.2018 0.056 Uiso 1 1 calc R U . . .
C15 C 0.0303(4) 0.7696(3) -0.4055(2) 0.0409(8) Uani 1 1 d . . . . .
C16 C 0.1023(4) 0.6279(4) -0.3185(2) 0.0500(9) Uani 1 1 d . . . . .
H16A H 0.0094 0.5620 -0.3295 0.060 Uiso 1 1 calc R U . . .
C17 C 0.2009(4) 0.6065(4) -0.2679(2) 0.0539(10) Uani 1 1 d . . . . .
H17A H 0.1771 0.5255 -0.2456 0.065 Uiso 1 1 calc R U . . .
C18 C 0.3333(4) 0.7036(4) -0.25025(19) 0.0424(8) Uani 1 1 d . . . . .
C19 C 0.3715(4) 0.8181(4) -0.2856(3) 0.0555(10) Uani 1 1 d . . . . .
H19A H 0.4646 0.8836 -0.2746 0.067 Uiso 1 1 calc R U . . .
C20 C 0.2733(4) 0.8373(4) -0.3374(3) 0.0523(10) Uani 1 1 d . . . . .
H20A H 0.2999 0.9162 -0.3625 0.063 Uiso 1 1 calc R U . . .
C21 C 0.1376(4) 0.7441(3) -0.3531(2) 0.0391(7) Uani 1 1 d . . . . .
C22 C 0.5552(4) 0.7566(4) 0.0178(2) 0.0439(8) Uani 1 1 d . . . . .
C23 C 0.4369(4) 0.7567(4) 0.0570(2) 0.0485(9) Uani 1 1 d . . . . .
H23A H 0.4396 0.7730 0.1156 0.058 Uiso 1 1 calc R U . . .
C24 C 0.3154(4) 0.7325(4) 0.0082(2) 0.0473(9) Uani 1 1 d . . . . .
C25 C 0.3089(4) 0.7097(4) -0.0777(2) 0.0454(8) Uani 1 1 d . . . . .
H25A H 0.2240 0.6943 -0.1102 0.055 Uiso 1 1 calc R U . . .
C26 C 0.4296(4) 0.7101(4) -0.1144(2) 0.0411(8) Uani 1 1 d . . . . .
C27 C 0.5527(4) 0.7321(3) -0.0672(2) 0.0411(8) Uani 1 1 d . . . . .
H27A H 0.6345 0.7304 -0.0928 0.049 Uiso 1 1 calc R U . . .
C28 C 0.4055(5) 0.6953(5) 0.5134(3) 0.0646(11) Uani 1 1 d . . . . .
H28A H 0.3527 0.6151 0.5344 0.077 Uiso 1 1 calc R U . . .
C29 C 0.4150(8) 0.8507(7) 0.4184(5) 0.135(3) Uani 1 1 d . . . . .
H29A H 0.5156 0.8875 0.4383 0.203 Uiso 1 1 calc R U . . .
H29B H 0.3733 0.9150 0.4317 0.203 Uiso 1 1 calc R U . . .
H29C H 0.4068 0.8281 0.3582 0.203 Uiso 1 1 calc R U . . .
C30 C 0.1939(6) 0.6607(6) 0.4283(4) 0.0901(17) Uani 1 1 d . . . . .
H30A H 0.1533 0.5856 0.4599 0.135 Uiso 1 1 calc R U . . .
H30B H 0.1895 0.6302 0.3694 0.135 Uiso 1 1 calc R U . . .
H30C H 0.1395 0.7160 0.4354 0.135 Uiso 1 1 calc R U . . .
C31 C 0.8096(6) 0.6469(6) 0.7949(3) 0.0746(14) Uani 1 1 d . . . . .
H31A H 0.8295 0.7115 0.7575 0.090 Uiso 1 1 calc R U . . .
C32 C 0.8435(6) 0.5924(5) 0.9324(3) 0.0856(16) Uani 1 1 d . . . . .
H32A H 0.7652 0.5106 0.9110 0.128 Uiso 1 1 calc R U . . .
H32B H 0.8180 0.6283 0.9838 0.128 Uiso 1 1 calc R U . . .
H32C H 0.9294 0.5758 0.9435 0.128 Uiso 1 1 calc R U . . .
C33 C 0.9614(6) 0.8187(5) 0.8985(5) 0.106(2) Uani 1 1 d . . . . .
H33A H 0.9583 0.8738 0.8554 0.159 Uiso 1 1 calc R U . . .
H33B H 1.0591 0.8253 0.9086 0.159 Uiso 1 1 calc R U . . .
H33C H 0.9289 0.8476 0.9498 0.159 Uiso 1 1 calc R U . . .
N1 N 0.3406(4) 0.7352(4) 0.4580(2) 0.0648(10) Uani 1 1 d . . . . .
N2 N 0.8698(4) 0.6847(4) 0.8716(2) 0.0663(10) Uani 1 1 d . . . . .
O1 O 0.6675(3) 0.6218(2) 0.42567(15) 0.0486(6) Uani 1 1 d . . . . .
O2 O 0.8013(2) 0.8298(2) 0.45099(14) 0.0446(6) Uani 1 1 d . . . . .
O3 O 0.2201(3) 1.1397(3) 0.33708(16) 0.0558(7) Uani 1 1 d . . . . .
O4 O 0.1011(3) 0.9568(3) 0.39357(15) 0.0528(7) Uani 1 1 d . . . . .
O5 O -0.0935(3) 0.6821(2) -0.41598(16) 0.0507(6) Uani 1 1 d . . . . .
O6 O 0.0707(3) 0.8778(2) -0.43400(16) 0.0509(6) Uani 1 1 d . . . . .
O7 O 0.6854(3) 0.7878(3) 0.05938(14) 0.0614(8) Uani 1 1 d . . . . .
O8 O 0.1868(3) 0.7194(3) 0.04033(16) 0.0582(7) Uani 1 1 d . . . . .
O9 O 0.4359(3) 0.6868(3) -0.19887(13) 0.0513(7) Uani 1 1 d . . . . .
O10 O 0.5293(4) 0.7538(4) 0.5401(2) 0.0829(10) Uani 1 1 d . . . . .
O11 O 0.7303(4) 0.5347(4) 0.7686(2) 0.0920(11) Uani 1 1 d . . . . .
O1W O 0.6076(3) 0.5437(3) 0.61833(17) 0.0618(8) Uani 1 1 d . . . . .
H1WA H 0.6112 0.5673 0.6698 0.074 Uiso 1 1 d R U . . .
H1WB H 0.6571 0.4977 0.6131 0.074 Uiso 1 1 d R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn1 O6 2.123(2) 2_675 ?
Mn1 O6 2.123(2) 1_656 ?
Mn1 O4 2.152(2) 2_676 ?
Mn1 O4 2.152(2) 1_655 ?
Mn1 O2 2.244(2) . ?
Mn1 O2 2.244(2) 2_776 ?
Mn2 O3 2.095(3) 2_676 ?
Mn2 O5 2.127(3) 1_656 ?
Mn2 O1W 2.137(3) . ?
Mn2 O10 2.155(3) . ?
Mn2 O2 2.279(2) . ?
Mn2 O1 2.314(2) . ?
C1 O2 1.254(4) . ?
C1 O1 1.263(4) . ?
C1 C2 1.503(4) . ?
C2 C3 1.375(5) . ?
C2 C7 1.392(5) . ?
C3 C4 1.390(5) . ?
C3 H3A 0.9500 . ?
C4 C5 1.369(6) . ?
C4 H4A 0.9500 . ?
C5 C6 1.369(5) . ?
C5 O7 1.405(4) . ?
C6 C7 1.392(5) . ?
C6 H6A 0.9500 . ?
C7 H7A 0.9500 . ?
C8 O4 1.249(4) . ?
C8 O3 1.258(4) . ?
C8 C9 1.507(5) . ?
C9 C14 1.378(5) . ?
C9 C10 1.394(5) . ?
C10 C11 1.390(5) . ?
C10 H10A 0.9500 . ?
C11 C12 1.375(5) . ?
C11 H11A 0.9500 . ?
C12 C13 1.372(5) . ?
C12 O8 1.396(4) . ?
C13 C14 1.386(5) . ?
C13 H13A 0.9500 . ?
C14 H14A 0.9500 . ?
C15 O6 1.254(4) . ?
C15 O5 1.262(4) . ?
C15 C21 1.495(5) . ?
C16 C21 1.384(5) . ?
C16 C17 1.385(5) . ?
C16 H16A 0.9500 . ?
C17 C18 1.372(5) . ?
C17 H17A 0.9500 . ?
C18 C19 1.371(5) . ?
C18 O9 1.399(4) . ?
C19 C20 1.381(5) . ?
C19 H19A 0.9500 . ?
C20 C21 1.376(5) . ?
C20 H20A 0.9500 . ?
C22 O7 1.376(4) . ?
C22 C27 1.381(5) . ?
C22 C23 1.383(5) . ?
C23 C24 1.374(5) . ?
C23 H23A 0.9500 . ?
C24 O8 1.387(4) . ?
C24 C25 1.390(5) . ?
C25 C26 1.385(5) . ?
C25 H25A 0.9500 . ?
C26 C27 1.378(5) . ?
C26 O9 1.382(4) . ?
C27 H27A 0.9500 . ?
C28 O10 1.223(5) . ?
C28 N1 1.307(6) . ?
C28 H28A 0.9500 . ?
C29 N1 1.442(7) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 N1 1.449(6) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 O11 1.231(6) . ?
C31 N2 1.330(6) . ?
C31 H31A 0.9500 . ?
C32 N2 1.446(6) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 N2 1.447(6) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
O3 Mn2 2.095(3) 2_676 ?
O4 Mn1 2.152(2) 1_455 ?
O5 Mn2 2.127(3) 1_454 ?
O6 Mn1 2.123(2) 1_454 ?
O1W H1WA 0.8500 . ?
O1W H1WB 0.8499 . ?

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
O6 Mn1 O6 180.00(11) 2_675 1_656 ?
O6 Mn1 O4 89.03(10) 2_675 2_676 ?
O6 Mn1 O4 90.97(10) 1_656 2_676 ?
O6 Mn1 O4 90.97(10) 2_675 1_655 ?
O6 Mn1 O4 89.03(10) 1_656 1_655 ?
O4 Mn1 O4 180.0 2_676 1_655 ?
O6 Mn1 O2 88.91(10) 2_675 . ?
O6 Mn1 O2 91.09(10) 1_656 . ?
O4 Mn1 O2 92.10(10) 2_676 . ?
O4 Mn1 O2 87.90(10) 1_655 . ?
O6 Mn1 O2 91.09(10) 2_675 2_776 ?
O6 Mn1 O2 88.91(10) 1_656 2_776 ?
O4 Mn1 O2 87.90(10) 2_676 2_776 ?
O4 Mn1 O2 92.10(10) 1_655 2_776 ?
O2 Mn1 O2 180.0 . 2_776 ?
O3 Mn2 O5 90.16(11) 2_676 1_656 ?
O3 Mn2 O1W 102.14(11) 2_676 . ?
O5 Mn2 O1W 87.19(11) 1_656 . ?
O3 Mn2 O10 89.02(13) 2_676 . ?
O5 Mn2 O10 179.18(12) 1_656 . ?
O1W Mn2 O10 92.97(14) . . ?
O3 Mn2 O2 104.07(10) 2_676 . ?
O5 Mn2 O2 94.07(10) 1_656 . ?
O1W Mn2 O2 153.75(10) . . ?
O10 Mn2 O2 86.14(12) . . ?
O3 Mn2 O1 160.01(10) 2_676 . ?
O5 Mn2 O1 97.02(10) 1_656 . ?
O1W Mn2 O1 96.84(10) . . ?
O10 Mn2 O1 83.76(12) . . ?
O2 Mn2 O1 56.96(8) . . ?
O2 C1 O1 120.9(3) . . ?
O2 C1 C2 120.6(3) . . ?
O1 C1 C2 118.4(3) . . ?
C3 C2 C7 119.4(3) . . ?
C3 C2 C1 121.2(3) . . ?
C7 C2 C1 119.4(3) . . ?
C2 C3 C4 121.1(4) . . ?
C2 C3 H3A 119.5 . . ?
C4 C3 H3A 119.5 . . ?
C5 C4 C3 118.4(4) . . ?
C5 C4 H4A 120.8 . . ?
C3 C4 H4A 120.8 . . ?
C4 C5 C6 122.1(3) . . ?
C4 C5 O7 120.4(3) . . ?
C6 C5 O7 117.5(4) . . ?
C5 C6 C7 119.2(4) . . ?
C5 C6 H6A 120.4 . . ?
C7 C6 H6A 120.4 . . ?
C2 C7 C6 119.8(3) . . ?
C2 C7 H7A 120.1 . . ?
C6 C7 H7A 120.1 . . ?
O4 C8 O3 125.7(3) . . ?
O4 C8 C9 118.0(3) . . ?
O3 C8 C9 116.3(3) . . ?
C14 C9 C10 118.7(3) . . ?
C14 C9 C8 120.7(3) . . ?
C10 C9 C8 120.6(3) . . ?
C11 C10 C9 120.8(3) . . ?
C11 C10 H10A 119.6 . . ?
C9 C10 H10A 119.6 . . ?
C12 C11 C10 118.7(4) . . ?
C12 C11 H11A 120.7 . . ?
C10 C11 H11A 120.7 . . ?
C13 C12 C11 121.6(3) . . ?
C13 C12 O8 122.0(3) . . ?
C11 C12 O8 116.2(3) . . ?
C12 C13 C14 119.2(3) . . ?
C12 C13 H13A 120.4 . . ?
C14 C13 H13A 120.4 . . ?
C9 C14 C13 121.0(4) . . ?
C9 C14 H14A 119.5 . . ?
C13 C14 H14A 119.5 . . ?
O6 C15 O5 125.5(3) . . ?
O6 C15 C21 117.0(3) . . ?
O5 C15 C21 117.5(3) . . ?
C21 C16 C17 120.7(4) . . ?
C21 C16 H16A 119.7 . . ?
C17 C16 H16A 119.7 . . ?
C18 C17 C16 119.2(4) . . ?
C18 C17 H17A 120.4 . . ?
C16 C17 H17A 120.4 . . ?
C19 C18 C17 120.9(3) . . ?
C19 C18 O9 117.8(3) . . ?
C17 C18 O9 121.2(3) . . ?
C18 C19 C20 119.3(3) . . ?
C18 C19 H19A 120.4 . . ?
C20 C19 H19A 120.4 . . ?
C21 C20 C19 121.0(4) . . ?
C21 C20 H20A 119.5 . . ?
C19 C20 H20A 119.5 . . ?
C20 C21 C16 118.7(3) . . ?
C20 C21 C15 120.2(3) . . ?
C16 C21 C15 121.0(3) . . ?
O7 C22 C27 115.0(3) . . ?
O7 C22 C23 123.0(3) . . ?
C27 C22 C23 121.9(3) . . ?
C24 C23 C22 117.6(3) . . ?
C24 C23 H23A 121.2 . . ?
C22 C23 H23A 121.2 . . ?
C23 C24 O8 123.1(3) . . ?
C23 C24 C25 122.4(3) . . ?
O8 C24 C25 114.4(3) . . ?
C26 C25 C24 118.1(3) . . ?
C26 C25 H25A 120.9 . . ?
C24 C25 H25A 120.9 . . ?
C27 C26 O9 115.4(3) . . ?
C27 C26 C25 121.0(3) . . ?
O9 C26 C25 123.6(3) . . ?
C26 C27 C22 118.9(3) . . ?
C26 C27 H27A 120.5 . . ?
C22 C27 H27A 120.5 . . ?
O10 C28 N1 124.7(5) . . ?
O10 C28 H28A 117.7 . . ?
N1 C28 H28A 117.7 . . ?
N1 C29 H29A 109.5 . . ?
N1 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
N1 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N1 C30 H30A 109.5 . . ?
N1 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
N1 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
O11 C31 N2 125.1(5) . . ?
O11 C31 H31A 117.4 . . ?
N2 C31 H31A 117.4 . . ?
N2 C32 H32A 109.5 . . ?
N2 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
N2 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N2 C33 H33A 109.5 . . ?
N2 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
N2 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C28 N1 C29 121.5(5) . . ?
C28 N1 C30 122.1(5) . . ?
C29 N1 C30 116.2(5) . . ?
C31 N2 C33 122.2(5) . . ?
C31 N2 C32 120.7(4) . . ?
C33 N2 C32 117.1(4) . . ?
C1 O1 Mn2 89.9(2) . . ?
C1 O2 Mn1 153.0(2) . . ?
C1 O2 Mn2 91.72(19) . . ?
Mn1 O2 Mn2 105.70(9) . . ?
C8 O3 Mn2 129.6(2) . 2_676 ?
C8 O4 Mn1 135.4(2) . 1_455 ?
C15 O5 Mn2 124.7(2) . 1_454 ?
C15 O6 Mn1 143.6(2) . 1_454 ?
C22 O7 C5 119.0(3) . . ?
C24 O8 C12 118.8(3) . . ?
C26 O9 C18 117.1(3) . . ?
C28 O10 Mn2 139.3(4) . . ?
Mn2 O1W H1WA 106.3 . . ?
Mn2 O1W H1WB 106.1 . . ?
H1WA O1W H1WB 106.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 C1 C2 C3 178.1(3) . . . . ?
O1 C1 C2 C3 -4.7(5) . . . . ?
O2 C1 C2 C7 -4.0(5) . . . . ?
O1 C1 C2 C7 173.2(3) . . . . ?
C7 C2 C3 C4 0.1(6) . . . . ?
C1 C2 C3 C4 178.0(4) . . . . ?
C2 C3 C4 C5 -0.4(6) . . . . ?
C3 C4 C5 C6 0.5(6) . . . . ?
C3 C4 C5 O7 176.2(3) . . . . ?
C4 C5 C6 C7 -0.3(6) . . . . ?
O7 C5 C6 C7 -176.1(4) . . . . ?
C3 C2 C7 C6 0.1(6) . . . . ?
C1 C2 C7 C6 -177.8(4) . . . . ?
C5 C6 C7 C2 0.0(6) . . . . ?
O4 C8 C9 C14 -170.8(4) . . . . ?
O3 C8 C9 C14 8.4(5) . . . . ?
O4 C8 C9 C10 8.8(5) . . . . ?
O3 C8 C9 C10 -172.1(4) . . . . ?
C14 C9 C10 C11 0.2(6) . . . . ?
C8 C9 C10 C11 -179.3(4) . . . . ?
C9 C10 C11 C12 1.1(7) . . . . ?
C10 C11 C12 C13 -1.6(7) . . . . ?
C10 C11 C12 O8 -177.1(4) . . . . ?
C11 C12 C13 C14 0.8(6) . . . . ?
O8 C12 C13 C14 176.0(4) . . . . ?
C10 C9 C14 C13 -1.0(6) . . . . ?
C8 C9 C14 C13 178.5(4) . . . . ?
C12 C13 C14 C9 0.5(6) . . . . ?
C21 C16 C17 C18 2.0(6) . . . . ?
C16 C17 C18 C19 -3.6(6) . . . . ?
C16 C17 C18 O9 179.4(3) . . . . ?
C17 C18 C19 C20 2.3(6) . . . . ?
O9 C18 C19 C20 179.3(4) . . . . ?
C18 C19 C20 C21 0.8(6) . . . . ?
C19 C20 C21 C16 -2.4(6) . . . . ?
C19 C20 C21 C15 176.6(4) . . . . ?
C17 C16 C21 C20 1.0(6) . . . . ?
C17 C16 C21 C15 -178.0(4) . . . . ?
O6 C15 C21 C20 0.5(5) . . . . ?
O5 C15 C21 C20 -178.1(4) . . . . ?
O6 C15 C21 C16 179.4(3) . . . . ?
O5 C15 C21 C16 0.9(5) . . . . ?
O7 C22 C23 C24 175.7(4) . . . . ?
C27 C22 C23 C24 -0.6(6) . . . . ?
C22 C23 C24 O8 174.6(3) . . . . ?
C22 C23 C24 C25 -0.6(6) . . . . ?
C23 C24 C25 C26 0.8(6) . . . . ?
O8 C24 C25 C26 -174.8(3) . . . . ?
C24 C25 C26 C27 0.2(6) . . . . ?
C24 C25 C26 O9 179.0(3) . . . . ?
O9 C26 C27 C22 179.8(3) . . . . ?
C25 C26 C27 C22 -1.3(6) . . . . ?
O7 C22 C27 C26 -175.0(3) . . . . ?
C23 C22 C27 C26 1.5(6) . . . . ?
O10 C28 N1 C29 4.5(8) . . . . ?
O10 C28 N1 C30 179.4(5) . . . . ?
O11 C31 N2 C33 -179.6(5) . . . . ?
O11 C31 N2 C32 -0.7(8) . . . . ?
O2 C1 O1 Mn2 7.1(3) . . . . ?
C2 C1 O1 Mn2 -170.1(3) . . . . ?
O1 C1 O2 Mn1 123.7(4) . . . . ?
C2 C1 O2 Mn1 -59.1(7) . . . . ?
O1 C1 O2 Mn2 -7.2(3) . . . . ?
C2 C1 O2 Mn2 169.9(3) . . . . ?
O4 C8 O3 Mn2 16.3(6) . . . 2_676 ?
C9 C8 O3 Mn2 -162.8(2) . . . 2_676 ?
O3 C8 O4 Mn1 23.8(6) . . . 1_455 ?
C9 C8 O4 Mn1 -157.1(3) . . . 1_455 ?
O6 C15 O5 Mn2 -26.7(5) . . . 1_454 ?
C21 C15 O5 Mn2 151.7(2) . . . 1_454 ?
O5 C15 O6 Mn1 5.2(7) . . . 1_454 ?
C21 C15 O6 Mn1 -173.2(3) . . . 1_454 ?
C27 C22 O7 C5 -158.8(4) . . . . ?
C23 C22 O7 C5 24.7(6) . . . . ?
C4 C5 O7 C22 65.4(5) . . . . ?
C6 C5 O7 C22 -118.8(4) . . . . ?
C23 C24 O8 C12 35.5(6) . . . . ?
C25 C24 O8 C12 -149.0(4) . . . . ?
C13 C12 O8 C24 50.6(5) . . . . ?
C11 C12 O8 C24 -134.0(4) . . . . ?
C27 C26 O9 C18 -160.9(3) . . . . ?
C25 C26 O9 C18 20.2(5) . . . . ?
C19 C18 O9 C26 99.3(4) . . . . ?
C17 C18 O9 C26 -83.7(4) . . . . ?
N1 C28 O10 Mn2 -131.0(5) . . . . ?

_refine_diff_density_max         0.579
_refine_diff_density_min         -0.685
_refine_diff_density_rms         0.086

_shelxl_version_number           2014-3

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Zn
_database_code_depnum_ccdc_archive 'CCDC 1447239'
_audit_update_record             
;
2016-07-06 deposited with the CCDC.
2016-07-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C47 H62 N4 O15 Zn2'
_chemical_formula_weight         1053.74

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   12.2813(2)
_cell_length_b                   27.3205(4)
_cell_length_c                   16.4650(2)
_cell_angle_alpha                90
_cell_angle_beta                 102.8630(10)
_cell_angle_gamma                90
_cell_volume                     5385.88(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    8268
_cell_measurement_theta_min      2.7505
_cell_measurement_theta_max      63.0322

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.300
_exptl_crystal_F_000             2208
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    1.641
_shelx_estimated_absorpt_T_min   0.735
_shelx_estimated_absorpt_T_max   0.853
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7349
_exptl_absorpt_correction_T_max  0.8531
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            18071
_diffrn_reflns_av_unetI/netI     0.0414
_diffrn_reflns_av_R_equivalents  0.0289
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         3.193
_diffrn_reflns_theta_max         63.121
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measured_fraction_theta_full 0.883
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_Laue_measured_fraction_full 0.883
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_point_group_measured_fraction_full 0.883
_reflns_number_total             8599
_reflns_number_gt                7241
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1332P)²+12.8899P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.00022(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         8599
_refine_ls_number_parameters     539
_refine_ls_number_restraints     31
_refine_ls_R_factor_all          0.0791
_refine_ls_R_factor_gt           0.0687
_refine_ls_wR_factor_ref         0.2204
_refine_ls_wR_factor_gt          0.2085
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_restrained_S_all      1.047
_refine_ls_shift/su_max          0.024
_refine_ls_shift/su_mean         0.001

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 0.05712(5) 0.55143(2) 1.00272(4) 0.0298(2) Uani 1 1 d . . . . .
Zn2 Zn 0.23132(5) 0.46497(2) 1.01287(4) 0.0295(2) Uani 1 1 d . . . . .
C1 C 0.2728(4) 0.55537(18) 1.9348(3) 0.0328(10) Uani 1 1 d . . . . .
C2 C 0.3341(4) 0.58394(18) 1.8810(3) 0.0330(10) Uani 1 1 d . . . . .
C3 C 0.4400(4) 0.56984(19) 1.8737(3) 0.0345(10) Uani 1 1 d . . . . .
H3A H 0.4752 0.5425 1.9044 0.041 Uiso 1 1 calc R U . . .
C4 C 0.4947(4) 0.59529(19) 1.8217(3) 0.0355(11) Uani 1 1 d . . . . .
H4A H 0.5672 0.5857 1.8167 0.043 Uiso 1 1 calc R U . . .
C5 C 0.4419(4) 0.63484(18) 1.7776(3) 0.0346(11) Uani 1 1 d . . . . .
C6 C 0.3382(4) 0.6504(2) 1.7856(3) 0.0410(12) Uani 1 1 d . . . . .
H6A H 0.3041 0.6781 1.7556 0.049 Uiso 1 1 calc R U . . .
C7 C 0.2841(4) 0.6249(2) 1.8379(3) 0.0398(11) Uani 1 1 d . . . . .
H7A H 0.2128 0.6355 1.8444 0.048 Uiso 1 1 calc R U . . .
C8 C 0.2305(4) 0.51046(18) 1.1627(3) 0.0327(10) Uani 1 1 d . . . . .
C9 C 0.2616(4) 0.51853(19) 1.2552(3) 0.0362(11) Uani 1 1 d . . . . .
C10 C 0.3547(5) 0.4955(2) 1.3049(3) 0.0476(13) Uani 1 1 d . . . . .
H10A H 0.3983 0.4735 1.2806 0.057 Uiso 1 1 calc R U . . .
C11 C 0.3833(5) 0.5050(2) 1.3897(3) 0.0525(15) Uani 1 1 d . . . . .
H11A H 0.4466 0.4896 1.4238 0.063 Uiso 1 1 calc R U . . .
C12 C 0.3193(5) 0.5366(2) 1.4239(3) 0.0425(13) Uani 1 1 d . . . . .
C13 C 0.2274(6) 0.5588(2) 1.3772(4) 0.0536(15) Uani 1 1 d . . . . .
H13A H 0.1835 0.5801 1.4025 0.064 Uiso 1 1 calc R U . . .
C14 C 0.1986(5) 0.5501(2) 1.2920(4) 0.0506(14) Uani 1 1 d . . . . .
H14A H 0.1351 0.5658 1.2588 0.061 Uiso 1 1 calc R U . . .
C15 C 0.7573(4) 0.8662(2) 1.5365(3) 0.0380(11) Uani 1 1 d . . . . .
C16 C 0.7087(4) 0.81572(19) 1.5165(3) 0.0381(11) Uani 1 1 d . . . . .
C17 C 0.5998(5) 0.8099(2) 1.4713(3) 0.0414(12) Uani 1 1 d . . . . .
H17A H 0.5549 0.8378 1.4529 0.050 Uiso 1 1 calc R U . . .
C18 C 0.5566(5) 0.7633(2) 1.4529(3) 0.0482(13) Uani 1 1 d . . . . .
H18A H 0.4815 0.7592 1.4231 0.058 Uiso 1 1 calc R U . . .
C19 C 0.6223(6) 0.7236(2) 1.4779(3) 0.0474(14) Uani 1 1 d . . . . .
C20 C 0.7320(6) 0.7287(2) 1.5220(4) 0.0573(16) Uani 1 1 d . . . . .
H20A H 0.7776 0.7007 1.5377 0.069 Uiso 1 1 calc R U . . .
C21 C 0.7741(5) 0.7753(2) 1.5427(4) 0.0519(14) Uani 1 1 d . . . . .
H21A H 0.8479 0.7793 1.5750 0.062 Uiso 1 1 calc R U . . .
C22 C 0.4833(4) 0.64285(18) 1.6447(3) 0.0345(10) Uani 1 1 d . . . . .
C23 C 0.4207(4) 0.60183(19) 1.6164(3) 0.0356(11) Uani 1 1 d . . . . .
H23A H 0.3844 0.5838 1.6521 0.043 Uiso 1 1 calc R U . . .
C24 C 0.4122(4) 0.58762(19) 1.5340(3) 0.0377(11) Uani 1 1 d . . . . .
C25 C 0.4650(5) 0.61297(19) 1.4811(3) 0.0410(12) Uani 1 1 d . . . . .
H25A H 0.4589 0.6028 1.4251 0.049 Uiso 1 1 calc R U . . .
C26 C 0.5276(5) 0.65396(18) 1.5129(3) 0.0394(12) Uani 1 1 d . . . . .
C27 C 0.5370(5) 0.66985(18) 1.5935(3) 0.0376(11) Uani 1 1 d . . . . .
H27A H 0.5788 0.6983 1.6135 0.045 Uiso 1 1 calc R U . . .
C28 C -0.0435(4) 0.5847(2) 0.8284(3) 0.0432(12) Uani 1 1 d . . . . .
H28A H 0.0215 0.5707 0.8155 0.052 Uiso 1 1 calc R U . . .
C29 C -0.0842(6) 0.6188(3) 0.6878(4) 0.0616(17) Uani 1 1 d . . . . .
H29A H -0.0060 0.6085 0.6908 0.074 Uiso 1 1 calc R U . . .
H29B H -0.0893 0.6542 0.6751 0.074 Uiso 1 1 calc R U . . .
C30 C -0.1589(7) 0.5917(3) 0.6182(4) 0.075(2) Uani 1 1 d . . . . .
H30A H -0.1365 0.5987 0.5659 0.112 Uiso 1 1 calc R U . . .
H30B H -0.1530 0.5565 0.6295 0.112 Uiso 1 1 calc R U . . .
H30C H -0.2363 0.6023 0.6137 0.112 Uiso 1 1 calc R U . . .
C31 C -0.2120(6) 0.6341(3) 0.7862(5) 0.0646(18) Uani 1 1 d . . . . .
H31A H -0.2350 0.6164 0.8321 0.078 Uiso 1 1 calc R U . . .
H31B H -0.2733 0.6311 0.7360 0.078 Uiso 1 1 calc R U . . .
C32 C -0.1964(11) 0.6861(4) 0.8087(8) 0.122(4) Uani 1 1 d . . . . .
H32A H -0.2662 0.6994 0.8189 0.182 Uiso 1 1 calc R U . . .
H32B H -0.1371 0.6894 0.8593 0.182 Uiso 1 1 calc R U . . .
H32C H -0.1754 0.7041 0.7630 0.182 Uiso 1 1 calc R U . . .
C33 C 0.152(2) 0.6620(10) 0.5302(16) 0.232(10) Uiso 1 1 d . U . . .
H33A H 0.2153 0.6457 0.5188 0.279 Uiso 1 1 calc R U . . .
C34 C 0.2625(18) 0.7437(8) 0.5443(14) 0.207(8) Uiso 1 1 d . U . . .
H34A H 0.2874 0.7652 0.5933 0.249 Uiso 1 1 calc R U . . .
H34B H 0.3245 0.7212 0.5410 0.249 Uiso 1 1 calc R U . . .
C35 C 0.2355(18) 0.7727(8) 0.4707(14) 0.210(8) Uiso 1 1 d . U . . .
H35A H 0.3014 0.7914 0.4648 0.316 Uiso 1 1 calc R U . . .
H35B H 0.2118 0.7513 0.4222 0.316 Uiso 1 1 calc R U . . .
H35C H 0.1748 0.7953 0.4744 0.316 Uiso 1 1 calc R U . . .
C36 C 0.0678(17) 0.7372(8) 0.5844(12) 0.186(7) Uiso 1 1 d . U . . .
H36A H 0.0608 0.7711 0.5626 0.223 Uiso 1 1 calc R U . . .
H36B H -0.0030 0.7201 0.5601 0.223 Uiso 1 1 calc R U . . .
C37 C 0.0801(16) 0.7393(7) 0.6738(12) 0.185(7) Uiso 1 1 d . U . . .
H37A H 0.0156 0.7561 0.6867 0.278 Uiso 1 1 calc R U . . .
H37B H 0.0845 0.7059 0.6964 0.278 Uiso 1 1 calc R U . . .
H37C H 0.1485 0.7571 0.6989 0.278 Uiso 1 1 calc R U . . .
C38 C 0.3157(7) 0.8683(3) 0.6334(5) 0.075(2) Uani 1 1 d . U . . .
H38A H 0.2909 0.8865 0.5835 0.090 Uiso 1 1 calc R U . . .
C39 C 0.4701(7) 0.8394(3) 0.7424(5) 0.0722(19) Uani 1 1 d . U . . .
H39A H 0.4105 0.8340 0.7731 0.087 Uiso 1 1 calc R U . . .
H39B H 0.5291 0.8594 0.7781 0.087 Uiso 1 1 calc R U . . .
C40 C 0.5183(10) 0.7913(4) 0.7268(7) 0.110(3) Uani 1 1 d . U . . .
H40A H 0.5479 0.7749 0.7801 0.166 Uiso 1 1 calc R U . . .
H40B H 0.4600 0.7709 0.6926 0.166 Uiso 1 1 calc R U . . .
H40C H 0.5786 0.7964 0.6976 0.166 Uiso 1 1 calc R U . . .
C41 C 0.4996(8) 0.8932(3) 0.6245(6) 0.085(2) Uiso 1 1 d . U . . .
H41A H 0.4609 0.8999 0.5661 0.102 Uiso 1 1 calc R U . . .
H41B H 0.5644 0.8719 0.6232 0.102 Uiso 1 1 calc R U . . .
C42 C 0.5397(11) 0.9385(5) 0.6637(8) 0.126(4) Uiso 1 1 d . U . . .
H42A H 0.5901 0.9540 0.6329 0.189 Uiso 1 1 calc R U . . .
H42B H 0.4763 0.9603 0.6639 0.189 Uiso 1 1 calc R U . . .
H42C H 0.5800 0.9322 0.7211 0.189 Uiso 1 1 calc R U . . .
C43 C 0.1261(8) 0.4551(4) 0.7659(6) 0.085(2) Uiso 1 1 d . . . . .
H43 H 0.1529 0.4292 0.8034 0.102 Uiso 1 1 calc R U . . .
C44 C 0.0797(18) 0.4855(8) 0.6173(13) 0.193(7) Uiso 1 1 d . U . . .
H44A H 0.0733 0.4704 0.5617 0.231 Uiso 1 1 calc R U . . .
H44B H 0.0035 0.4927 0.6246 0.231 Uiso 1 1 calc R U . . .
C45 C 0.1426(19) 0.5298(8) 0.6223(14) 0.218(9) Uiso 1 1 d . U . . .
H45A H 0.1052 0.5525 0.5789 0.328 Uiso 1 1 calc R U . . .
H45B H 0.1481 0.5448 0.6772 0.328 Uiso 1 1 calc R U . . .
H45C H 0.2177 0.5225 0.6145 0.328 Uiso 1 1 calc R U . . .
C46 C 0.195(3) 0.4002(11) 0.6594(19) 0.292(13) Uiso 1 1 d D U . . .
H46A H 0.1440 0.3807 0.6164 0.351 Uiso 1 1 calc R U . . .
H46B H 0.2299 0.3796 0.7075 0.351 Uiso 1 1 calc R U . . .
C47 C 0.284(2) 0.4327(10) 0.6227(18) 0.291(13) Uiso 1 1 d D U . . .
H47A H 0.3339 0.4108 0.6007 0.436 Uiso 1 1 calc R U . . .
H47B H 0.2439 0.4539 0.5780 0.436 Uiso 1 1 calc R U . . .
H47C H 0.3282 0.4528 0.6674 0.436 Uiso 1 1 calc R U . . .
N1 N -0.1108(4) 0.61080(19) 0.7697(3) 0.0509(12) Uani 1 1 d . . . . .
N2 N 0.1569(12) 0.7132(5) 0.5547(8) 0.155(4) Uiso 1 1 d . . . . .
N3 N 0.4233(5) 0.8667(2) 0.6652(4) 0.0681(16) Uani 1 1 d . . . . .
N4 N 0.1381(9) 0.4497(4) 0.6855(7) 0.119(3) Uiso 1 1 d . . . . .
O1 O 0.1870(3) 0.57485(13) 1.9502(2) 0.0385(8) Uani 1 1 d . . . . .
O1W O 0.0484(3) 0.62252(13) 1.0513(2) 0.0446(9) Uani 1 1 d . . . . .
O2 O 0.3127(3) 0.51418(13) 1.9596(2) 0.0376(8) Uani 1 1 d . . . . .
O3 O 0.4961(3) 0.66070(13) 1.7246(2) 0.0410(8) Uani 1 1 d . . . . .
O4 O 0.1549(3) 0.53653(13) 1.1219(2) 0.0400(8) Uani 1 1 d . . . . .
O5 O 0.2842(3) 0.47794(13) 1.1334(2) 0.0360(8) Uani 1 1 d . . . . .
O6 O 0.3491(4) 0.54615(15) 1.5101(2) 0.0496(10) Uani 1 1 d . . . . .
O7 O 0.8454(3) 0.87044(15) 1.5897(2) 0.0510(10) Uani 1 1 d . . . . .
O8 O 0.7029(3) 0.90107(13) 1.4951(2) 0.0414(8) Uani 1 1 d . . . . .
O9 O 0.5796(4) 0.67666(15) 1.4570(2) 0.0590(12) Uani 1 1 d . . . . .
O10 O 0.0773(3) 0.47940(12) 0.96065(18) 0.0293(7) Uani 1 1 d . . . . .
O11 O -0.0604(3) 0.57761(14) 0.8984(2) 0.0432(9) Uani 1 1 d . . . . .
O12 O 0.0604(17) 0.6403(8) 0.5246(12) 0.267(8) Uiso 1 1 d . U . . .
O13 O 0.2426(5) 0.8476(2) 0.6641(4) 0.0885(17) Uani 1 1 d . . . . .
O14 O 0.0869(4) 0.48802(18) 0.7923(3) 0.0608(12) Uani 1 1 d . . . . .


_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 O10 2.060(3) 3_567 ?
Zn1 O1 2.078(3) 1_554 ?
Zn1 O4 2.100(3) . ?
Zn1 O11 2.107(4) . ?
Zn1 O1W 2.112(4) . ?
Zn1 O10 2.119(3) . ?
Zn1 Zn1 3.1332(12) 3_567 ?
Zn2 O10 1.936(3) . ?
Zn2 O8 1.940(3) 2_647 ?
Zn2 O5 1.978(3) . ?
Zn2 O2 1.992(3) 1_554 ?
C1 O1 1.256(6) . ?
C1 O2 1.259(6) . ?
C1 C2 1.502(7) . ?
C2 C7 1.393(7) . ?
C2 C3 1.387(7) . ?
C3 C4 1.386(7) . ?
C3 H3A 0.9500 . ?
C4 C5 1.381(7) . ?
C4 H4A 0.9500 . ?
C5 C6 1.377(8) . ?
C5 O3 1.400(6) . ?
C6 C7 1.387(7) . ?
C6 H6A 0.9500 . ?
C7 H7A 0.9500 . ?
C8 O4 1.241(6) . ?
C8 O5 1.264(6) . ?
C8 C9 1.501(7) . ?
C9 C10 1.398(8) . ?
C9 C14 1.385(8) . ?
C10 C11 1.386(8) . ?
C10 H10A 0.9500 . ?
C11 C12 1.370(9) . ?
C11 H11A 0.9500 . ?
C12 C13 1.359(9) . ?
C12 O6 1.408(6) . ?
C13 C14 1.389(8) . ?
C13 H13A 0.9500 . ?
C14 H14A 0.9500 . ?
C15 O7 1.237(7) . ?
C15 O8 1.271(7) . ?
C15 C16 1.509(7) . ?
C16 C17 1.387(8) . ?
C16 C21 1.378(8) . ?
C17 C18 1.385(8) . ?
C17 H17A 0.9500 . ?
C18 C19 1.360(9) . ?
C18 H18A 0.9500 . ?
C19 O9 1.399(7) . ?
C19 C20 1.388(9) . ?
C20 C21 1.387(9) . ?
C20 H20A 0.9500 . ?
C21 H21A 0.9500 . ?
C22 C23 1.380(7) . ?
C22 O3 1.380(6) . ?
C22 C27 1.392(7) . ?
C23 C24 1.392(7) . ?
C23 H23A 0.9500 . ?
C24 C25 1.382(7) . ?
C24 O6 1.380(6) . ?
C25 C26 1.393(8) . ?
C25 H25A 0.9500 . ?
C26 C27 1.376(7) . ?
C26 O9 1.379(6) . ?
C27 H27A 0.9500 . ?
C28 O11 1.233(7) . ?
C28 N1 1.330(7) . ?
C28 H28A 0.9500 . ?
C29 N1 1.472(8) . ?
C29 C30 1.494(10) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 N1 1.475(9) . ?
C31 C32 1.468(13) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 O12 1.26(3) . ?
C33 N2 1.45(3) . ?
C33 H33A 0.9500 . ?
C34 C35 1.42(2) . ?
C34 N2 1.58(2) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 C37 1.45(2) . ?
C36 N2 1.45(2) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 O13 1.259(10) . ?
C38 N3 1.310(10) . ?
C38 H38A 0.9500 . ?
C39 N3 1.475(9) . ?
C39 C40 1.486(12) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 N3 1.459(11) . ?
C41 C42 1.431(15) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 O14 1.149(10) . ?
C43 N4 1.372(13) . ?
C43 H43 0.9500 . ?
C44 C45 1.43(2) . ?
C44 N4 1.54(2) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 N4 1.62(3) . ?
C46 C47 1.626(18) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
O1 Zn1 2.078(3) 1_556 ?
O2 Zn2 1.992(3) 1_556 ?
O8 Zn2 1.940(3) 2_657 ?
O10 Zn1 2.060(3) 3_567 ?

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
O10 Zn1 O1 170.99(13) 3_567 1_554 ?
O10 Zn1 O4 88.63(13) 3_567 . ?
O1 Zn1 O4 96.68(15) 1_554 . ?
O10 Zn1 O11 85.93(13) 3_567 . ?
O1 Zn1 O11 90.37(14) 1_554 . ?
O4 Zn1 O11 166.61(15) . . ?
O10 Zn1 O1W 98.83(14) 3_567 . ?
O1 Zn1 O1W 89.01(14) 1_554 . ?
O4 Zn1 O1W 83.73(15) . . ?
O11 Zn1 O1W 85.02(15) . . ?
O10 Zn1 O10 82.85(13) 3_567 . ?
O1 Zn1 O10 89.63(13) 1_554 . ?
O4 Zn1 O10 92.37(13) . . ?
O11 Zn1 O10 99.07(14) . . ?
O1W Zn1 O10 175.70(14) . . ?
O10 Zn1 Zn1 42.14(9) 3_567 3_567 ?
O1 Zn1 Zn1 130.16(10) 1_554 3_567 ?
O4 Zn1 Zn1 90.70(10) . 3_567 ?
O11 Zn1 Zn1 93.44(11) . 3_567 ?
O1W Zn1 Zn1 140.83(11) . 3_567 ?
O10 Zn1 Zn1 40.71(8) . 3_567 ?
O10 Zn2 O8 122.23(15) . 2_647 ?
O10 Zn2 O5 118.64(13) . . ?
O8 Zn2 O5 100.40(15) 2_647 . ?
O10 Zn2 O2 101.76(14) . 1_554 ?
O8 Zn2 O2 108.66(15) 2_647 1_554 ?
O5 Zn2 O2 103.66(15) . 1_554 ?
O1 C1 O2 126.7(5) . . ?
O1 C1 C2 116.8(4) . . ?
O2 C1 C2 116.5(4) . . ?
C7 C2 C3 119.6(5) . . ?
C7 C2 C1 119.8(4) . . ?
C3 C2 C1 120.6(4) . . ?
C4 C3 C2 120.5(5) . . ?
C4 C3 H3A 119.8 . . ?
C2 C3 H3A 119.8 . . ?
C5 C4 C3 118.9(5) . . ?
C5 C4 H4A 120.6 . . ?
C3 C4 H4A 120.6 . . ?
C6 C5 C4 121.7(5) . . ?
C6 C5 O3 118.9(5) . . ?
C4 C5 O3 119.4(5) . . ?
C5 C6 C7 119.1(5) . . ?
C5 C6 H6A 120.4 . . ?
C7 C6 H6A 120.4 . . ?
C2 C7 C6 120.1(5) . . ?
C2 C7 H7A 119.9 . . ?
C6 C7 H7A 119.9 . . ?
O4 C8 O5 126.0(4) . . ?
O4 C8 C9 117.1(4) . . ?
O5 C8 C9 116.9(4) . . ?
C10 C9 C14 119.1(5) . . ?
C10 C9 C8 121.2(5) . . ?
C14 C9 C8 119.6(5) . . ?
C9 C10 C11 119.8(5) . . ?
C9 C10 H10A 120.1 . . ?
C11 C10 H10A 120.1 . . ?
C12 C11 C10 119.5(6) . . ?
C12 C11 H11A 120.3 . . ?
C10 C11 H11A 120.3 . . ?
C11 C12 C13 121.9(5) . . ?
C11 C12 O6 119.2(5) . . ?
C13 C12 O6 118.9(5) . . ?
C12 C13 C14 119.2(6) . . ?
C12 C13 H13A 120.4 . . ?
C14 C13 H13A 120.4 . . ?
C9 C14 C13 120.5(6) . . ?
C9 C14 H14A 119.8 . . ?
C13 C14 H14A 119.8 . . ?
O7 C15 O8 125.5(5) . . ?
O7 C15 C16 118.8(5) . . ?
O8 C15 C16 115.7(4) . . ?
C17 C16 C21 120.0(5) . . ?
C17 C16 C15 120.6(5) . . ?
C21 C16 C15 119.3(5) . . ?
C16 C17 C18 120.0(5) . . ?
C16 C17 H17A 120.0 . . ?
C18 C17 H17A 120.0 . . ?
C19 C18 C17 119.6(5) . . ?
C19 C18 H18A 120.2 . . ?
C17 C18 H18A 120.2 . . ?
C18 C19 O9 119.5(6) . . ?
C18 C19 C20 121.3(5) . . ?
O9 C19 C20 119.2(6) . . ?
C21 C20 C19 119.1(6) . . ?
C21 C20 H20A 120.4 . . ?
C19 C20 H20A 120.4 . . ?
C16 C21 C20 119.9(6) . . ?
C16 C21 H21A 120.0 . . ?
C20 C21 H21A 120.0 . . ?
C23 C22 O3 123.1(4) . . ?
C23 C22 C27 121.9(4) . . ?
O3 C22 C27 115.0(4) . . ?
C22 C23 C24 118.1(4) . . ?
C22 C23 H23A 121.0 . . ?
C24 C23 H23A 121.0 . . ?
C25 C24 O6 123.0(4) . . ?
C25 C24 C23 122.0(5) . . ?
O6 C24 C23 115.0(4) . . ?
C24 C25 C26 117.6(5) . . ?
C24 C25 H25A 121.2 . . ?
C26 C25 H25A 121.2 . . ?
C27 C26 O9 123.4(5) . . ?
C27 C26 C25 122.4(5) . . ?
O9 C26 C25 114.2(4) . . ?
C26 C27 C22 117.9(5) . . ?
C26 C27 H27A 121.1 . . ?
C22 C27 H27A 121.1 . . ?
O11 C28 N1 123.9(5) . . ?
O11 C28 H28A 118.1 . . ?
N1 C28 H28A 118.1 . . ?
N1 C29 C30 113.9(6) . . ?
N1 C29 H29A 108.8 . . ?
C30 C29 H29A 108.8 . . ?
N1 C29 H29B 108.8 . . ?
C30 C29 H29B 108.8 . . ?
H29A C29 H29B 107.7 . . ?
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 . . ?
N1 C31 C32 113.3(7) . . ?
N1 C31 H31A 108.9 . . ?
C32 C31 H31A 108.9 . . ?
N1 C31 H31B 108.9 . . ?
C32 C31 H31B 108.9 . . ?
H31A C31 H31B 107.7 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
O12 C33 N2 117(3) . . ?
O12 C33 H33A 121.5 . . ?
N2 C33 H33A 121.5 . . ?
C35 C34 N2 110.2(18) . . ?
C35 C34 H34A 109.6 . . ?
N2 C34 H34A 109.6 . . ?
C35 C34 H34B 109.6 . . ?
N2 C34 H34B 109.6 . . ?
H34A C34 H34B 108.1 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C37 C36 N2 116.4(18) . . ?
C37 C36 H36A 108.2 . . ?
N2 C36 H36A 108.2 . . ?
C37 C36 H36B 108.2 . . ?
N2 C36 H36B 108.2 . . ?
H36A C36 H36B 107.3 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
O13 C38 N3 124.8(7) . . ?
O13 C38 H38A 117.6 . . ?
N3 C38 H38A 117.6 . . ?
N3 C39 C40 113.2(7) . . ?
N3 C39 H39A 108.9 . . ?
C40 C39 H39A 108.9 . . ?
N3 C39 H39B 108.9 . . ?
C40 C39 H39B 108.9 . . ?
H39A C39 H39B 107.8 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
N3 C41 C42 114.4(9) . . ?
N3 C41 H41A 108.7 . . ?
C42 C41 H41A 108.7 . . ?
N3 C41 H41B 108.7 . . ?
C42 C41 H41B 108.7 . . ?
H41A C41 H41B 107.6 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
O14 C43 N4 126.4(10) . . ?
O14 C43 H43 116.8 . . ?
N4 C43 H43 116.8 . . ?
C45 C44 N4 109.7(17) . . ?
C45 C44 H44A 109.7 . . ?
N4 C44 H44A 109.7 . . ?
C45 C44 H44B 109.7 . . ?
N4 C44 H44B 109.7 . . ?
H44A C44 H44B 108.2 . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
N4 C46 C47 90.6(19) . . ?
N4 C46 H46A 113.5 . . ?
C47 C46 H46A 113.5 . . ?
N4 C46 H46B 113.5 . . ?
C47 C46 H46B 113.5 . . ?
H46A C46 H46B 110.8 . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C28 N1 C31 120.7(5) . . ?
C28 N1 C29 121.0(5) . . ?
C31 N1 C29 118.3(5) . . ?
C33 N2 C34 117.5(18) . . ?
C33 N2 C36 122.7(19) . . ?
C34 N2 C36 119.7(16) . . ?
C38 N3 C41 119.6(7) . . ?
C38 N3 C39 121.7(7) . . ?
C41 N3 C39 118.7(7) . . ?
C43 N4 C46 119.4(14) . . ?
C43 N4 C44 120.1(12) . . ?
C46 N4 C44 119.6(16) . . ?
C1 O1 Zn1 135.2(3) . 1_556 ?
C1 O2 Zn2 123.3(3) . 1_556 ?
C22 O3 C5 116.5(4) . . ?
C8 O4 Zn1 145.0(3) . . ?
C8 O5 Zn2 115.2(3) . . ?
C24 O6 C12 116.3(4) . . ?
C15 O8 Zn2 122.3(3) . 2_657 ?
C26 O9 C19 116.8(4) . . ?
Zn2 O10 Zn1 123.67(16) . 3_567 ?
Zn2 O10 Zn1 102.57(14) . . ?
Zn1 O10 Zn1 97.14(12) 3_567 . ?
C28 O11 Zn1 126.1(4) . . ?

_refine_diff_density_max         1.009
_refine_diff_density_min         -0.974
_refine_diff_density_rms         0.117

_shelxl_version_number           2014-3

