# Electronic Supplementary Material (ESI) for Dalton Transactions.
# 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_AMCo1
_database_code_depnum_ccdc_archive 'CCDC 1429966'
_audit_update_record             
;
2015-12-29 deposited with the CCDC.
2016-01-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C52 H36 Co2 N4 O6, 2(C2 H3 N)'
_chemical_formula_sum            'C56 H42 Co2 N6 O6'
_chemical_formula_weight         1012.82

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'
Co Co 0.3494 0.9721 '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                   10.563(5)
_cell_length_b                   13.972(5)
_cell_length_c                   18.013(6)
_cell_angle_alpha                67.788(10)
_cell_angle_beta                 76.918(10)
_cell_angle_gamma                80.174(11)
_cell_volume                     2386.6(16)
_cell_formula_units_Z            2
_cell_measurement_temperature    140(2)
_cell_measurement_reflns_used    9890
_cell_measurement_theta_min      2.33
_cell_measurement_theta_max      24.99

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.409
_exptl_crystal_F_000             1044.0
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_exptl_absorpt_coefficient_mu    0.754
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.840
_exptl_absorpt_correction_T_max  0.896
_exptl_absorpt_process_details   MULTI-SCAN
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      140(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            51636
_diffrn_reflns_av_unetI/netI     0.0364
_diffrn_reflns_av_R_equivalents  0.0574
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.149
_diffrn_reflns_theta_max         25.134
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.983
_reflns_number_total             8495
_reflns_number_gt                6916
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/6 (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)+(0.0362P)²+1.1301P] 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         8495
_refine_ls_number_parameters     633
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0458
_refine_ls_R_factor_gt           0.0322
_refine_ls_wR_factor_ref         0.0833
_refine_ls_wR_factor_gt          0.0772
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_restrained_S_all      1.031
_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
Co2 Co 0.75065(3) 0.53356(2) 0.00192(2) 0.02602(8) Uani 1 1 d . . . . .
Co1 Co 0.74873(3) 0.14752(2) 0.69984(2) 0.02957(9) Uani 1 1 d . . . . .
O2 O 0.80540(14) 0.46121(12) -0.07209(8) 0.0349(4) Uani 1 1 d . . . . .
O3 O 0.44775(14) 0.44525(12) 0.39230(8) 0.0351(4) Uani 1 1 d . . . . .
O1 O 0.70937(14) 0.67846(11) -0.04504(9) 0.0340(3) Uani 1 1 d . . . . .
O4 O 0.99601(15) 0.16802(11) 0.31672(8) 0.0389(4) Uani 1 1 d . . . . .
O6 O 0.91048(15) 0.12444(11) 0.73558(9) 0.0350(4) Uani 1 1 d . . . . .
O5 O 0.59610(15) 0.11696(12) 0.78030(9) 0.0375(4) Uani 1 1 d . . . . .
N5 N 0.86112(15) 0.54084(12) 0.07527(9) 0.0232(4) Uani 1 1 d . . . . .
N6 N 0.62333(15) 0.43509(13) 0.07881(9) 0.0236(4) Uani 1 1 d . . . . .
N1 N 0.77325(17) 0.29224(13) 0.62457(10) 0.0278(4) Uani 1 1 d . . . . .
N2 N 0.70978(17) 0.07567(13) 0.63243(10) 0.0282(4) Uani 1 1 d . . . . .
C24 C 0.89687(18) 0.44743(15) 0.13848(11) 0.0220(4) Uani 1 1 d . . . . .
C47 C 0.57739(18) 0.43657(15) 0.15945(11) 0.0228(4) Uani 1 1 d . . . . .
C50 C 0.59611(19) 0.35860(16) 0.06247(12) 0.0253(4) Uani 1 1 d . . . . .
H50 H 0.5348 0.3147 0.1024 0.030 Uiso 1 1 calc R U . . .
C38 C 0.6913(2) 0.33660(15) 0.56426(12) 0.0266(4) Uani 1 1 d . . . . .
C27 C 0.88840(19) 0.62913(15) 0.07329(11) 0.0252(4) Uani 1 1 d . . . . .
H27 H 0.9382 0.6264 0.1120 0.030 Uiso 1 1 calc R U . . .
C23 C 0.88799(19) 0.44311(16) 0.21769(11) 0.0256(4) Uani 1 1 d . . . . .
H23 H 0.8617 0.5043 0.2306 0.031 Uiso 1 1 calc R U . . .
C22 C 0.9172(2) 0.35020(16) 0.27775(12) 0.0285(5) Uani 1 1 d . . . . .
H22 H 0.9102 0.3474 0.3320 0.034 Uiso 1 1 calc R U . . .
C25 C 0.93285(19) 0.35694(16) 0.12108(12) 0.0264(4) Uani 1 1 d . . . . .
H25 H 0.9360 0.3589 0.0674 0.032 Uiso 1 1 calc R U . . .
C51 C 0.64866(19) 0.33345(16) -0.00921(12) 0.0257(4) Uani 1 1 d . . . . .
C7 C 0.8725(2) 0.33970(16) 0.61920(12) 0.0308(5) Uani 1 1 d . . . . .
H7 H 0.8784 0.4078 0.5798 0.037 Uiso 1 1 calc R U . . .
C19 C 0.9234(2) 0.14534(15) 0.39526(12) 0.0304(5) Uani 1 1 d . . . . .
C44 C 0.4970(2) 0.44195(17) 0.31450(12) 0.0284(5) Uani 1 1 d . . . . .
C53 C 0.74993(19) 0.38388(17) -0.07203(12) 0.0288(5) Uani 1 1 d . . . . .
C43 C 0.7446(2) 0.37969(15) 0.48237(12) 0.0294(5) Uani 1 1 d . . . . .
H43 H 0.8360 0.3850 0.4662 0.035 Uiso 1 1 calc R U . . .
C42 C 0.6652(2) 0.41487(16) 0.42418(12) 0.0293(5) Uani 1 1 d . . . . .
H42 H 0.7018 0.4442 0.3681 0.035 Uiso 1 1 calc R U . . .
C26 C 0.9642(2) 0.26395(16) 0.18068(12) 0.0295(5) Uani 1 1 d . . . . .
H26 H 0.9907 0.2026 0.1680 0.035 Uiso 1 1 calc R U . . .
C8 C 0.6103(2) 0.02113(16) 0.65632(13) 0.0329(5) Uani 1 1 d . . . . .
H8 H 0.5981 -0.0113 0.6209 0.039 Uiso 1 1 calc R U . . .
C16 C 0.7815(2) 0.09539(15) 0.55150(12) 0.0273(5) Uani 1 1 d . . . . .
C3 C 0.9736(2) 0.29900(16) 0.66711(12) 0.0300(5) Uani 1 1 d . . . . .
C28 C 0.8510(2) 0.73018(15) 0.01868(12) 0.0275(4) Uani 1 1 d . . . . .
C55 C 0.5965(2) 0.25030(16) -0.01465(13) 0.0309(5) Uani 1 1 d . . . . .
H55 H 0.5294 0.2166 0.0277 0.037 Uiso 1 1 calc R U . . .
C4 C 0.9881(2) 0.19505(16) 0.72274(12) 0.0299(5) Uani 1 1 d . . . . .
C39 C 0.5584(2) 0.32745(16) 0.58702(12) 0.0298(5) Uani 1 1 d . . . . .
H39 H 0.5218 0.2963 0.6429 0.036 Uiso 1 1 calc R U . . .
C9 C 0.5174(2) 0.00478(16) 0.73027(13) 0.0327(5) Uani 1 1 d . . . . .
C48 C 0.5306(2) 0.52982(16) 0.17067(12) 0.0292(5) Uani 1 1 d . . . . .
H48 H 0.5266 0.5921 0.1248 0.035 Uiso 1 1 calc R U . . .
C29 C 0.7646(2) 0.75041(16) -0.03699(12) 0.0295(5) Uani 1 1 d . . . . .
C46 C 0.5876(2) 0.34623(16) 0.22700(12) 0.0270(4) Uani 1 1 d . . . . .
H46 H 0.6229 0.2825 0.2197 0.032 Uiso 1 1 calc R U . . .
C45 C 0.5466(2) 0.34903(16) 0.30464(12) 0.0299(5) Uani 1 1 d . . . . .
H45 H 0.5525 0.2873 0.3508 0.036 Uiso 1 1 calc R U . . .
C41 C 0.5324(2) 0.40726(15) 0.44789(12) 0.0281(5) Uani 1 1 d . . . . .
C21 C 0.95659(19) 0.26131(16) 0.25899(12) 0.0275(5) Uani 1 1 d . . . . .
C17 C 0.9130(2) 0.10827(16) 0.53662(12) 0.0310(5) Uani 1 1 d . . . . .
H17 H 0.9545 0.0998 0.5806 0.037 Uiso 1 1 calc R U . . .
C49 C 0.4896(2) 0.53249(17) 0.24862(12) 0.0314(5) Uani 1 1 d . . . . .
H49 H 0.4566 0.5963 0.2564 0.038 Uiso 1 1 calc R U . . .
C15 C 0.7202(2) 0.10851(17) 0.48680(13) 0.0337(5) Uani 1 1 d . . . . .
H15 H 0.6297 0.1008 0.4962 0.040 Uiso 1 1 calc R U . . .
C18 C 0.9849(2) 0.13326(16) 0.45856(13) 0.0321(5) Uani 1 1 d . . . . .
H18 H 1.0752 0.1420 0.4487 0.039 Uiso 1 1 calc R U . . .
C40 C 0.4784(2) 0.36329(16) 0.52909(12) 0.0298(5) Uani 1 1 d . . . . .
H40 H 0.3871 0.3577 0.5451 0.036 Uiso 1 1 calc R U . . .
C13 C 0.5130(2) 0.05279(16) 0.78793(12) 0.0307(5) Uani 1 1 d . . . . .
C52 C 0.7929(2) 0.34680(19) -0.13706(13) 0.0373(5) Uani 1 1 d . . . . .
H52 H 0.8609 0.3783 -0.1797 0.045 Uiso 1 1 calc R U . . .
C30 C 0.7373(2) 0.85494(17) -0.08609(13) 0.0380(5) Uani 1 1 d . . . . .
H30 H 0.6787 0.8707 -0.1230 0.046 Uiso 1 1 calc R U . . .
C14 C 0.4118(2) 0.03020(18) 0.85676(13) 0.0387(5) Uani 1 1 d . . . . .
H14 H 0.4072 0.0606 0.8965 0.046 Uiso 1 1 calc R U . . .
C33 C 0.9067(2) 0.81420(17) 0.02072(13) 0.0379(5) Uani 1 1 d . . . . .
H33 H 0.9648 0.8006 0.0575 0.045 Uiso 1 1 calc R U . . .
C1 C 1.1703(2) 0.33570(19) 0.69661(15) 0.0413(6) Uani 1 1 d . . . . .
H1 H 1.2328 0.3824 0.6871 0.050 Uiso 1 1 calc R U . . .
N4 N 0.4026(2) 0.13703(18) 0.44953(15) 0.0607(6) Uani 1 1 d . . . . .
C5 C 1.0934(2) 0.16678(19) 0.76534(14) 0.0383(5) Uani 1 1 d . . . . .
H5 H 1.1033 0.0984 0.8039 0.046 Uiso 1 1 calc R U . . .
C20 C 0.7926(2) 0.13291(17) 0.40875(13) 0.0355(5) Uani 1 1 d . . . . .
H20 H 0.7520 0.1411 0.3645 0.043 Uiso 1 1 calc R U . . .
C2 C 1.0685(2) 0.36650(18) 0.65542(14) 0.0371(5) Uani 1 1 d . . . . .
H2 H 1.0607 0.4355 0.6176 0.045 Uiso 1 1 calc R U . . .
C10 C 0.4203(2) -0.06158(18) 0.74384(15) 0.0427(6) Uani 1 1 d . . . . .
H10 H 0.4230 -0.0934 0.7052 0.051 Uiso 1 1 calc R U . . .
C56 C 0.6396(2) 0.21693(18) -0.07912(14) 0.0376(5) Uani 1 1 d . . . . .
H56 H 0.6028 0.1613 -0.0821 0.045 Uiso 1 1 calc R U . . .
C54 C 0.7387(2) 0.2663(2) -0.14016(14) 0.0407(6) Uani 1 1 d . . . . .
H54 H 0.7696 0.2436 -0.1851 0.049 Uiso 1 1 calc R U . . .
C31 C 0.7928(3) 0.93442(18) -0.08230(14) 0.0441(6) Uani 1 1 d . . . . .
H31 H 0.7722 1.0038 -0.1164 0.053 Uiso 1 1 calc R U . . .
C35 C 0.3329(3) 0.1458(2) 0.50423(17) 0.0464(6) Uani 1 1 d . . . . .
C32 C 0.8793(3) 0.91418(18) -0.02866(15) 0.0457(6) Uani 1 1 d . . . . .
H32 H 0.9185 0.9692 -0.0266 0.055 Uiso 1 1 calc R U . . .
C11 C 0.3231(2) -0.08120(18) 0.81060(16) 0.0458(6) Uani 1 1 d . . . . .
H11 H 0.2587 -0.1255 0.8183 0.055 Uiso 1 1 calc R U . . .
C12 C 0.3203(2) -0.03479(18) 0.86733(14) 0.0420(6) Uani 1 1 d . . . . .
H12 H 0.2536 -0.0485 0.9143 0.050 Uiso 1 1 calc R U . . .
C6 C 1.1818(2) 0.2349(2) 0.75281(14) 0.0423(6) Uani 1 1 d . . . . .
H6 H 1.2515 0.2133 0.7826 0.051 Uiso 1 1 calc R U . . .
N3 N 0.1243(3) 0.3829(2) 0.4008(2) 0.0856(9) Uani 1 1 d . . . . .
C36 C 0.1758(3) 0.3718(3) 0.3403(3) 0.0745(10) Uani 1 1 d . . . . .
C34 C 0.2435(3) 0.1558(3) 0.5748(2) 0.0759(10) Uani 1 1 d . . . . .
H34A H 0.1913 0.0962 0.6000 0.114 Uiso 1 1 calc R U . . .
H34B H 0.1855 0.2199 0.5585 0.114 Uiso 1 1 calc R U . . .
H34C H 0.2928 0.1579 0.6141 0.114 Uiso 1 1 calc R U . . .
C37 C 0.2366(3) 0.3577(3) 0.2630(3) 0.0916(12) Uani 1 1 d . . . . .
H37A H 0.2557 0.2834 0.2722 0.137 Uiso 1 1 calc R U . . .
H37B H 0.3180 0.3914 0.2414 0.137 Uiso 1 1 calc R U . . .
H37C H 0.1769 0.3888 0.2239 0.137 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co2 O1 1.8909(16) . ?
Co2 O2 1.8984(15) . ?
Co2 N5 1.9894(17) . ?
Co2 N6 1.9917(17) . ?
Co1 O6 1.8949(17) . ?
Co1 O5 1.8950(16) . ?
Co1 N1 1.9852(17) . ?
Co1 N2 1.9850(17) . ?
O2 C53 1.314(3) . ?
O3 C41 1.388(2) . ?
O3 C44 1.396(2) . ?
O1 C29 1.312(3) . ?
O4 C21 1.393(2) . ?
O4 C19 1.394(2) . ?
O6 C4 1.310(3) . ?
O5 C13 1.309(3) . ?
N5 C27 1.300(3) . ?
N5 C24 1.430(2) . ?
N6 C50 1.301(3) . ?
N6 C47 1.431(2) . ?
N1 C7 1.300(3) . ?
N1 C38 1.431(3) . ?
N2 C8 1.300(3) . ?
N2 C16 1.429(3) . ?
C24 C25 1.387(3) . ?
C24 C23 1.387(3) . ?
C47 C48 1.384(3) . ?
C47 C46 1.392(3) . ?
C50 C51 1.432(3) . ?
C50 H50 0.9500 . ?
C38 C39 1.384(3) . ?
C38 C43 1.387(3) . ?
C27 C28 1.433(3) . ?
C27 H27 0.9500 . ?
C23 C22 1.380(3) . ?
C23 H23 0.9500 . ?
C22 C21 1.381(3) . ?
C22 H22 0.9500 . ?
C25 C26 1.382(3) . ?
C25 H25 0.9500 . ?
C51 C55 1.412(3) . ?
C51 C53 1.424(3) . ?
C7 C3 1.431(3) . ?
C7 H7 0.9500 . ?
C19 C20 1.377(3) . ?
C19 C18 1.379(3) . ?
C44 C49 1.374(3) . ?
C44 C45 1.375(3) . ?
C53 C52 1.409(3) . ?
C43 C42 1.383(3) . ?
C43 H43 0.9500 . ?
C42 C41 1.380(3) . ?
C42 H42 0.9500 . ?
C26 C21 1.381(3) . ?
C26 H26 0.9500 . ?
C8 C9 1.430(3) . ?
C8 H8 0.9500 . ?
C16 C17 1.384(3) . ?
C16 C15 1.396(3) . ?
C3 C2 1.420(3) . ?
C3 C4 1.425(3) . ?
C28 C33 1.415(3) . ?
C28 C29 1.425(3) . ?
C55 C56 1.368(3) . ?
C55 H55 0.9500 . ?
C4 C5 1.410(3) . ?
C39 C40 1.383(3) . ?
C39 H39 0.9500 . ?
C9 C10 1.418(3) . ?
C9 C13 1.423(3) . ?
C48 C49 1.385(3) . ?
C48 H48 0.9500 . ?
C29 C30 1.412(3) . ?
C46 C45 1.381(3) . ?
C46 H46 0.9500 . ?
C45 H45 0.9500 . ?
C41 C40 1.380(3) . ?
C17 C18 1.383(3) . ?
C17 H17 0.9500 . ?
C49 H49 0.9500 . ?
C15 C20 1.385(3) . ?
C15 H15 0.9500 . ?
C18 H18 0.9500 . ?
C40 H40 0.9500 . ?
C13 C14 1.413(3) . ?
C52 C54 1.371(3) . ?
C52 H52 0.9500 . ?
C30 C31 1.370(3) . ?
C30 H30 0.9500 . ?
C14 C12 1.372(3) . ?
C14 H14 0.9500 . ?
C33 C32 1.366(3) . ?
C33 H33 0.9500 . ?
C1 C2 1.361(3) . ?
C1 C6 1.394(3) . ?
C1 H1 0.9500 . ?
N4 C35 1.123(3) . ?
C5 C6 1.369(3) . ?
C5 H5 0.9500 . ?
C20 H20 0.9500 . ?
C2 H2 0.9500 . ?
C10 C11 1.365(3) . ?
C10 H10 0.9500 . ?
C56 C54 1.390(3) . ?
C56 H56 0.9500 . ?
C54 H54 0.9500 . ?
C31 C32 1.398(4) . ?
C31 H31 0.9500 . ?
C35 C34 1.440(4) . ?
C32 H32 0.9500 . ?
C11 C12 1.395(4) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C6 H6 0.9500 . ?
N3 C36 1.157(5) . ?
C36 C37 1.466(6) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Co2 O2 115.98(7) . . ?
O1 Co2 N5 96.10(7) . . ?
O2 Co2 N5 124.08(7) . . ?
O1 Co2 N6 124.11(7) . . ?
O2 Co2 N6 95.86(7) . . ?
N5 Co2 N6 102.34(7) . . ?
O6 Co1 O5 117.80(7) . . ?
O6 Co1 N1 95.13(7) . . ?
O5 Co1 N1 120.60(7) . . ?
O6 Co1 N2 123.15(7) . . ?
O5 Co1 N2 96.22(7) . . ?
N1 Co1 N2 105.23(7) . . ?
C53 O2 Co2 126.05(13) . . ?
C41 O3 C44 116.68(16) . . ?
C29 O1 Co2 125.74(13) . . ?
C21 O4 C19 115.78(15) . . ?
C4 O6 Co1 126.43(14) . . ?
C13 O5 Co1 125.95(14) . . ?
C27 N5 C24 119.19(16) . . ?
C27 N5 Co2 121.65(14) . . ?
C24 N5 Co2 118.66(12) . . ?
C50 N6 C47 118.01(16) . . ?
C50 N6 Co2 121.53(14) . . ?
C47 N6 Co2 119.58(12) . . ?
C7 N1 C38 119.36(17) . . ?
C7 N1 Co1 122.67(15) . . ?
C38 N1 Co1 116.89(13) . . ?
C8 N2 C16 118.81(17) . . ?
C8 N2 Co1 121.37(14) . . ?
C16 N2 Co1 119.28(13) . . ?
C25 C24 C23 119.10(18) . . ?
C25 C24 N5 118.69(17) . . ?
C23 C24 N5 122.05(18) . . ?
C48 C47 C46 119.54(18) . . ?
C48 C47 N6 119.76(17) . . ?
C46 C47 N6 120.55(18) . . ?
N6 C50 C51 126.94(18) . . ?
N6 C50 H50 116.5 . . ?
C51 C50 H50 116.5 . . ?
C39 C38 C43 119.43(19) . . ?
C39 C38 N1 119.48(18) . . ?
C43 C38 N1 120.80(19) . . ?
N5 C27 C28 126.60(18) . . ?
N5 C27 H27 116.7 . . ?
C28 C27 H27 116.7 . . ?
C22 C23 C24 120.19(19) . . ?
C22 C23 H23 119.9 . . ?
C24 C23 H23 119.9 . . ?
C23 C22 C21 120.04(18) . . ?
C23 C22 H22 120.0 . . ?
C21 C22 H22 120.0 . . ?
C26 C25 C24 120.96(18) . . ?
C26 C25 H25 119.5 . . ?
C24 C25 H25 119.5 . . ?
C55 C51 C53 119.42(18) . . ?
C55 C51 C50 115.83(18) . . ?
C53 C51 C50 124.72(18) . . ?
N1 C7 C3 126.11(19) . . ?
N1 C7 H7 116.9 . . ?
C3 C7 H7 116.9 . . ?
C20 C19 C18 121.10(19) . . ?
C20 C19 O4 119.63(19) . . ?
C18 C19 O4 119.2(2) . . ?
C49 C44 C45 121.32(19) . . ?
C49 C44 O3 118.41(19) . . ?
C45 C44 O3 120.20(18) . . ?
O2 C53 C52 118.91(19) . . ?
O2 C53 C51 123.93(18) . . ?
C52 C53 C51 117.15(19) . . ?
C42 C43 C38 120.2(2) . . ?
C42 C43 H43 119.9 . . ?
C38 C43 H43 119.9 . . ?
C43 C42 C41 119.75(19) . . ?
C43 C42 H42 120.1 . . ?
C41 C42 H42 120.1 . . ?
C25 C26 C21 119.15(19) . . ?
C25 C26 H26 120.4 . . ?
C21 C26 H26 120.4 . . ?
N2 C8 C9 126.82(19) . . ?
N2 C8 H8 116.6 . . ?
C9 C8 H8 116.6 . . ?
C17 C16 C15 119.61(19) . . ?
C17 C16 N2 118.69(18) . . ?
C15 C16 N2 121.6(2) . . ?
C2 C3 C4 118.3(2) . . ?
C2 C3 C7 117.1(2) . . ?
C4 C3 C7 124.58(19) . . ?
C33 C28 C29 119.02(19) . . ?
C33 C28 C27 116.35(19) . . ?
C29 C28 C27 124.62(18) . . ?
C56 C55 C51 121.9(2) . . ?
C56 C55 H55 119.1 . . ?
C51 C55 H55 119.1 . . ?
O6 C4 C5 118.5(2) . . ?
O6 C4 C3 123.79(19) . . ?
C5 C4 C3 117.7(2) . . ?
C40 C39 C38 120.56(19) . . ?
C40 C39 H39 119.7 . . ?
C38 C39 H39 119.7 . . ?
C10 C9 C13 118.9(2) . . ?
C10 C9 C8 116.0(2) . . ?
C13 C9 C8 125.04(19) . . ?
C49 C48 C47 120.19(19) . . ?
C49 C48 H48 119.9 . . ?
C47 C48 H48 119.9 . . ?
O1 C29 C30 118.58(19) . . ?
O1 C29 C28 124.18(18) . . ?
C30 C29 C28 117.24(19) . . ?
C45 C46 C47 120.14(19) . . ?
C45 C46 H46 119.9 . . ?
C47 C46 H46 119.9 . . ?
C44 C45 C46 119.41(19) . . ?
C44 C45 H45 120.3 . . ?
C46 C45 H45 120.3 . . ?
C40 C41 C42 120.61(19) . . ?
C40 C41 O3 117.32(19) . . ?
C42 C41 O3 122.05(18) . . ?
C22 C21 C26 120.51(19) . . ?
C22 C21 O4 121.48(18) . . ?
C26 C21 O4 117.93(18) . . ?
C18 C17 C16 120.9(2) . . ?
C18 C17 H17 119.6 . . ?
C16 C17 H17 119.6 . . ?
C44 C49 C48 119.3(2) . . ?
C44 C49 H49 120.3 . . ?
C48 C49 H49 120.3 . . ?
C20 C15 C16 119.4(2) . . ?
C20 C15 H15 120.3 . . ?
C16 C15 H15 120.3 . . ?
C19 C18 C17 119.0(2) . . ?
C19 C18 H18 120.5 . . ?
C17 C18 H18 120.5 . . ?
C41 C40 C39 119.4(2) . . ?
C41 C40 H40 120.3 . . ?
C39 C40 H40 120.3 . . ?
O5 C13 C14 118.6(2) . . ?
O5 C13 C9 123.79(19) . . ?
C14 C13 C9 117.6(2) . . ?
C54 C52 C53 121.5(2) . . ?
C54 C52 H52 119.3 . . ?
C53 C52 H52 119.3 . . ?
C31 C30 C29 122.1(2) . . ?
C31 C30 H30 118.9 . . ?
C29 C30 H30 118.9 . . ?
C12 C14 C13 121.3(2) . . ?
C12 C14 H14 119.3 . . ?
C13 C14 H14 119.3 . . ?
C32 C33 C28 122.0(2) . . ?
C32 C33 H33 119.0 . . ?
C28 C33 H33 119.0 . . ?
C2 C1 C6 119.3(2) . . ?
C2 C1 H1 120.4 . . ?
C6 C1 H1 120.4 . . ?
C6 C5 C4 122.0(2) . . ?
C6 C5 H5 119.0 . . ?
C4 C5 H5 119.0 . . ?
C19 C20 C15 120.1(2) . . ?
C19 C20 H20 120.0 . . ?
C15 C20 H20 120.0 . . ?
C1 C2 C3 122.2(2) . . ?
C1 C2 H2 118.9 . . ?
C3 C2 H2 118.9 . . ?
C11 C10 C9 122.1(2) . . ?
C11 C10 H10 118.9 . . ?
C9 C10 H10 118.9 . . ?
C55 C56 C54 118.5(2) . . ?
C55 C56 H56 120.8 . . ?
C54 C56 H56 120.8 . . ?
C52 C54 C56 121.6(2) . . ?
C52 C54 H54 119.2 . . ?
C56 C54 H54 119.2 . . ?
C30 C31 C32 120.5(2) . . ?
C30 C31 H31 119.7 . . ?
C32 C31 H31 119.7 . . ?
N4 C35 C34 179.3(3) . . ?
C33 C32 C31 119.1(2) . . ?
C33 C32 H32 120.4 . . ?
C31 C32 H32 120.4 . . ?
C10 C11 C12 118.6(2) . . ?
C10 C11 H11 120.7 . . ?
C12 C11 H11 120.7 . . ?
C14 C12 C11 121.4(2) . . ?
C14 C12 H12 119.3 . . ?
C11 C12 H12 119.3 . . ?
C5 C6 C1 120.5(2) . . ?
C5 C6 H6 119.8 . . ?
C1 C6 H6 119.8 . . ?
N3 C36 C37 178.1(4) . . ?
C35 C34 H34A 109.5 . . ?
C35 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C35 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
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 . . ?

_refine_diff_density_max         0.297
_refine_diff_density_min         -0.217
_refine_diff_density_rms         0.053

_shelxl_version_number           2014/6

####################################################################### 
# 
# 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_AMCo2
_database_code_depnum_ccdc_archive 'CCDC 1429967'
_audit_update_record             
;
2016-01-19 deposited with the CCDC.
2016-01-25 downloaded from the CCDC.
;
_audit_creation_date             2016-01-19
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_chemical_formula_moiety         'C60 H52 Co2 N4 O10'
_chemical_formula_sum            'C60 H52 Co2 N4 O10'
_chemical_formula_weight         1106.92
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Co 0.35655 0.96576 12.28410 7.34090 4.00340 2.34880 4.27910 0.27840 13.53590
71.16920 1.01180005074
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x+1/2,y+1/2,-z+1/2
3 -x,-y,-z
4 x-1/2,-y-1/2,z-1/2

_symmetry_Int_Tables_number      14
_cell_length_a                   14.360(4)
_cell_length_b                   20.040(5)
_cell_length_c                   24.584(7)
_cell_angle_alpha                90
_cell_angle_beta                 103.796(8)
_cell_angle_gamma                90
_cell_volume                     6871(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9880
_cell_measurement_theta_min      1.986
_cell_measurement_theta_max      25.226
_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_absorpt_coefficient_mu    0.532
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.905
_exptl_absorpt_correction_T_max  0.948
_exptl_absorpt_process_details   MULTI-SCAN
_exptl_crystal_density_diffrn    1.0701
_exptl_crystal_F_000             2296.0
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_diffrn_reflns_av_R_equivalents  0.1374
_diffrn_reflns_av_unetI/netI     0.0681
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            159813
_diffrn_reflns_theta_full        25.2258
_diffrn_reflns_theta_max         25.23
_diffrn_reflns_theta_min         2.12
_diffrn_ambient_temperature      120.0
_diffrn_measured_fraction_theta_full 0.9897
_diffrn_measured_fraction_theta_max 0.9897
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              17
_reflns_limit_h_min              -17
_reflns_limit_k_max              24
_reflns_limit_k_min              -24
_reflns_limit_l_max              29
_reflns_limit_l_min              -29
_reflns_number_gt                7614
_reflns_number_total             12273
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_refine_diff_density_max         0.9161
_refine_diff_density_min         -1.2742
_refine_diff_density_rms         0.1024
_refine_ls_d_res_high            0.8338
_refine_ls_d_res_low             9.6142
_refine_ls_goodness_of_fit_ref   1.0497
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    108
_refine_ls_number_parameters     718
_refine_ls_number_reflns         12273
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1048
_refine_ls_R_factor_gt           0.0621
_refine_ls_restrained_S_all      1.0497
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0816P)²+4.6030P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1517
_refine_ls_wR_factor_ref         0.1747
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
3. Rigid bond restraints
 C79A, C79B
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C79A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
C79A: within 1.7A with sigma of 0.04 and sigma for terminal atoms of 0.08
Uanis(C79A) = Uanis(C79B)
Uanis(C79A) = Uanis(C79B)
5. Rigid body (RIGU) restrains
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
6. Others
 Fixed Sof: C79B(0.6) H79a(0.6) H79b(0.6) C80B(0.4) H80a(0.4) H80b(0.4)
 H80c(0.4) C82B(0.4) H82a(0.4) H82b(0.4) H82c(0.4) C1A(0.6) H1Aa(0.6) H1Ab(0.6)
 C1B(0.4) H1Ba(0.4) H1Bb(0.4) C82A(0.6) H82d(0.6) H82e(0.6) H82f(0.6) C80A(0.6)
 H80d(0.6) H80e(0.6) H80f(0.6) C79A(0.4) H79c(0.4) H79d(0.4)
7.a Secondary CH2 refined with riding coordinates:
 C75(H75a,H75b), C77(H77a,H77b), C79B(H79a,H79b), C1A(H1Aa,H1Ab), C1B(H1Ba,
 H1Bb), C79A(H79c,H79d)
7.b Me refined with riding coordinates:
 C76(H76a,H76b,H76c), C78(H78a,H78b,H78c)
7.c Aromatic/amide H refined with riding coordinates:
 C7(H7), C9(H9), C16(H16), C18(H18), C19(H19), C20(H20), C22(H22), C24(H24),
 C26(H26), C29(H29), C31(H31), C32(H32), C33(H33), C36(H36), C40(H40), C41(H41),
  C43(H43), C44(H44), C45(H45), C47(H47), C50(H50), C51(H51), C52(H52),
 C53(H53), C57(H57), C61(H61), C62(H62), C65(H65), C68(H68), C70(H70), C72(H72),
  C71(H71)
7.d Idealised Me refined as rotating group:
 C80B(H80a,H80b,H80c), C82B(H82a,H82b,H82c), C82A(H82d,H82e,H82f), C80A(H80d,
 H80e,H80f)
;
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_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_disorder_group
Co1 Co 0.37980(3) 0.08923(3) 0.01164(2) 0.03940(16) Uani 1.000000 . . .
Co2 Co 0.99492(4) 0.48423(3) 0.10166(3) 0.0597(2) Uani 1.000000 . . .
O2 O 0.31564(16) 0.06174(13) -0.06169(10) 0.0433(6) Uani 1.000000 . . .
O3 O 0.23870(19) 0.00030(14) 0.13895(12) 0.0562(7) Uani 1.000000 . . .
O1 O 0.33426(17) 0.05630(13) 0.07319(10) 0.0427(6) Uani 1.000000 . . .
O10 O 0.59623(18) 0.35337(13) 0.15781(11) 0.0509(7) Uani 1.000000 . . .
N1 N 0.5185(2) 0.07481(14) 0.04767(13) 0.0385(7) Uani 1.000000 . . .
C7 C 0.4328(3) 0.22133(19) 0.09062(16) 0.0437(10) Uani 1.000000 . . .
H7 H 0.3951(3) 0.18675(19) 0.10097(16) 0.0525(11) Uiso 1.000000 R . .
O9 O 0.7884(2) 0.20990(15) -0.04139(13) 0.0640(8) Uani 1.000000 . . .
C9 C 0.4888(3) 0.2816(2) 0.02006(17) 0.0479(10) Uani 1.000000 . . .
H9 H 0.4896(3) 0.2877(2) -0.01815(17) 0.0574(12) Uiso 1.000000 R . .
C10 C 0.8654(3) 0.4033(2) 0.01336(16) 0.0468(10) Uani 1.000000 . . .
N2 N 0.3782(2) 0.18620(15) -0.00549(13) 0.0414(8) Uani 1.000000 . . .
C12 C 0.3849(3) 0.02170(18) 0.11520(15) 0.0393(9) Uani 1.000000 . . .
C13 C 0.7206(3) 0.1771(2) -0.01832(18) 0.0496(10) Uani 1.000000 . . .
N4 N 0.9741(2) 0.40689(17) 0.14849(14) 0.0515(9) Uani 1.000000 . . .
N3 N 0.8936(2) 0.46919(17) 0.03215(15) 0.0509(9) Uani 1.000000 . . .
C16 C 0.5463(3) 0.04247(17) 0.09469(16) 0.0388(9) Uani 1.000000 . . .
H16 H 0.6135(3) 0.03780(17) 0.10919(16) 0.0465(11) Uiso 1.000000 R . .
C17 C 0.2785(3) 0.1009(2) -0.10386(16) 0.0427(9) Uani 1.000000 . . .
C18 C 0.6446(3) 0.1459(2) -0.05358(18) 0.0499(10) Uani 1.000000 . . .
H18 H 0.6374(3) 0.1475(2) -0.09299(18) 0.0598(12) Uiso 1.000000 R . .
C19 C 0.4885(3) 0.26229(19) 0.13091(17) 0.0466(10) Uani 1.000000 . . .
H19 H 0.4891(3) 0.25572(19) 0.16926(17) 0.0560(12) Uiso 1.000000 R . .
C20 C 0.5793(3) 0.1124(2) -0.03128(17) 0.0468(10) Uani 1.000000 . . .
H20 H 0.5256(3) 0.0918(2) -0.05558(17) 0.0561(12) Uiso 1.000000 R . .
C21 C 0.5427(3) 0.3121(2) 0.11607(17) 0.0456(10) Uani 1.000000 . . .
C22 C 0.8183(3) 0.4418(2) 0.15951(17) 0.0509(10) Uani 1.000000 . . .
H22 H 0.8420(3) 0.4862(2) 0.16363(17) 0.0611(12) Uiso 1.000000 R . .
C23 C 0.5902(2) 0.10821(18) 0.02606(16) 0.0399(9) Uani 1.000000 . . .
C24 C 0.6663(3) 0.14069(19) 0.06026(17) 0.0453(10) Uani 1.000000 . . .
H24 H 0.6733(3) 0.13981(19) 0.09967(17) 0.0543(12) Uiso 1.000000 R . .
C25 C 0.4858(3) 0.01338(18) 0.12658(15) 0.0399(9) Uani 1.000000 . . .
C26 C 0.5433(3) 0.3225(2) 0.06046(17) 0.0518(11) Uani 1.000000 . . .
H26 H 0.5807(3) 0.3574(2) 0.05030(17) 0.0622(13) Uiso 1.000000 R . .
O5 O 0.9640(2) 0.57629(16) 0.10942(15) 0.0720(9) Uani 1.000000 . . .
C28 C 0.6906(3) 0.36492(19) 0.15485(15) 0.0438(9) Uani 1.000000 . . .
C29 C 1.0432(3) 0.3650(2) 0.16926(18) 0.0589(12) Uani 1.000000 . . .
H29 H 1.0259(3) 0.3255(2) 0.18592(18) 0.0707(14) Uiso 1.000000 R . .
O6 O 1.1298(2) 0.47393(18) 0.11547(17) 0.0808(11) Uani 1.000000 . . .
C31 C 0.9344(3) 0.3547(2) 0.01472(17) 0.0512(11) Uani 1.000000 . . .
H31 H 1.0003(3) 0.3657(2) 0.02748(17) 0.0615(13) Uiso 1.000000 R . .
C32 C 0.9080(3) 0.2902(2) -0.00237(17) 0.0516(11) Uani 1.000000 . . .
H32 H 0.9558(3) 0.2571(2) -0.00128(17) 0.0619(13) Uiso 1.000000 R . .
C33 C 0.7238(3) 0.4293(2) 0.16111(16) 0.0468(10) Uani 1.000000 . . .
H33 H 0.6830(3) 0.4648(2) 0.16644(16) 0.0561(12) Uiso 1.000000 R . .
C34 C 0.2900(3) 0.1708(2) -0.10372(16) 0.0469(10) Uani 1.000000 . . .
C35 C 0.8514(3) 0.5874(2) 0.0199(2) 0.0641(13) Uani 1.000000 . . .
C36 C 0.2514(3) 0.2096(2) -0.15270(18) 0.0631(12) Uani 1.000000 . . .
H36 H 0.2606(3) 0.2566(2) -0.15215(18) 0.0757(15) Uiso 1.000000 R . .
C37 C 0.8787(3) 0.3900(2) 0.15193(16) 0.0458(10) Uani 1.000000 . . .
C38 C 0.8128(3) 0.2739(2) -0.02088(17) 0.0498(10) Uani 1.000000 . . .
O7 O 0.9745(3) 0.70531(17) 0.1232(2) 0.1025(13) Uani 1.000000 . . .
C40 C 0.8428(3) 0.3257(2) 0.14512(17) 0.0498(10) Uani 1.000000 . . .
H40 H 0.8829(3) 0.2901(2) 0.13921(17) 0.0597(12) Uiso 1.000000 R . .
C41 C 0.3398(3) 0.2090(2) -0.05602(17) 0.0463(10) Uani 1.000000 . . .
H41 H 0.3456(3) 0.2556(2) -0.06163(17) 0.0556(12) Uiso 1.000000 R . .
C42 C 0.2231(3) 0.0718(2) -0.15462(16) 0.0472(10) Uani 1.000000 . . .
C43 C 0.7430(3) 0.3216(2) -0.02201(18) 0.0535(11) Uani 1.000000 . . .
H43 H 0.6772(3) 0.3101(2) -0.03472(18) 0.0642(13) Uiso 1.000000 R . .
C44 C 0.7686(3) 0.3856(2) -0.00479(17) 0.0523(11) Uani 1.000000 . . .
H44 H 0.7203(3) 0.4181(2) -0.00519(17) 0.0628(13) Uiso 1.000000 R . .
C45 C 0.7322(3) 0.1743(2) 0.03853(18) 0.0515(11) Uani 1.000000 . . .
H45 H 0.7855(3) 0.1955(2) 0.06271(18) 0.0618(13) Uiso 1.000000 R . .
C46 C 0.4329(2) 0.23172(18) 0.03487(16) 0.0397(9) Uani 1.000000 . . .
C47 C 0.7495(3) 0.3130(2) 0.14680(16) 0.0488(10) Uani 1.000000 . . .
H47 H 0.7254(3) 0.2686(2) 0.14245(16) 0.0586(12) Uiso 1.000000 R . .
C48 C 0.3357(3) -0.01013(19) 0.15193(16) 0.0448(10) Uani 1.000000 . . .
C50 C 0.1859(3) 0.1103(2) -0.20124(17) 0.0583(12) Uani 1.000000 . . .
H50 H 0.1493(3) 0.0900(2) -0.23440(17) 0.0699(14) Uiso 1.000000 R . .
C51 C 0.2017(3) 0.1791(3) -0.1999(2) 0.0696(13) Uani 1.000000 . . .
H51 H 0.1772(3) 0.2049(3) -0.2326(2) 0.0835(16) Uiso 1.000000 R . .
C52 C 0.8424(3) 0.5187(2) 0.0064(2) 0.0559(11) Uani 1.000000 . . .
H52 H 0.7931(3) 0.5072(2) -0.0254(2) 0.0670(14) Uiso 1.000000 R . .
C53 C 0.7996(4) 0.6988(3) -0.0136(3) 0.0870(17) Uani 1.000000 . . .
H53 H 0.7618(4) 0.7269(3) -0.0414(3) 0.104(2) Uiso 1.000000 R . .
C55 C 0.9099(4) 0.6132(2) 0.0679(3) 0.0688(14) Uani 1.000000 . . .
C56 C 1.1424(3) 0.3727(3) 0.1694(2) 0.0659(14) Uani 1.000000 . . .
C57 C 0.4836(3) -0.0566(2) 0.20612(19) 0.0678(13) Uani 1.000000 . . .
H57 H 0.5162(3) -0.0838(2) 0.23631(19) 0.0814(16) Uiso 1.000000 R . .
C59 C 0.9131(4) 0.6846(3) 0.0744(3) 0.0808(16) Uani 1.000000 . . .
C61 C 0.5333(3) -0.0259(2) 0.17267(18) 0.0546(11) Uani 1.000000 . . .
H61 H 0.6009(3) -0.0310(2) 0.18032(18) 0.0656(13) Uiso 1.000000 R . .
C62 C 0.3840(3) -0.0480(2) 0.19606(18) 0.0600(12) Uani 1.000000 . . .
H62 H 0.3497(3) -0.0687(2) 0.22011(18) 0.0721(14) Uiso 1.000000 R . .
C63 C 1.1805(3) 0.4274(3) 0.1451(2) 0.0728(15) Uani 1.000000 . . .
C65 C 0.7951(3) 0.6319(2) -0.0194(2) 0.0747(15) Uani 1.000000 . . .
H65 H 0.7521(3) 0.6136(2) -0.0514(2) 0.0897(19) Uiso 1.000000 R . .
C68 C 0.8604(4) 0.7254(3) 0.0336(3) 0.0840(18) Uani 1.000000 . . .
H68 H 0.8658(4) 0.7725(3) 0.0378(3) 0.101(2) Uiso 1.000000 R . .
C70 C 1.2031(4) 0.3218(3) 0.1984(2) 0.0859(17) Uani 1.000000 . . .
H70 H 1.1773(4) 0.2855(3) 0.2149(2) 0.103(2) Uiso 1.000000 R . .
O4 O 0.21275(19) 0.00387(14) -0.15225(11) 0.0539(7) Uani 1.000000 . . .
C75 C 0.1846(3) -0.0293(3) 0.1748(2) 0.0791(16) Uani 1.000000 . . .
H75a H 0.1934(3) -0.0783(3) 0.1762(2) 0.0949(19) Uiso 1.000000 R . .
H75b H 0.2060(3) -0.0114(3) 0.2133(2) 0.0949(19) Uiso 1.000000 R . .
C77 C 0.1546(3) -0.0267(2) -0.2010(2) 0.0717(14) Uani 1.000000 . . .
H77a H 0.0914(3) -0.0043(2) -0.2117(2) 0.0860(17) Uiso 1.000000 R . .
H77b H 0.1859(3) -0.0230(2) -0.2327(2) 0.0860(17) Uiso 1.000000 R . .
C76 C 0.0814(4) -0.0121(3) 0.1507(3) 0.112(2) Uani 1.000000 . . .
H76a H 0.0419(4) -0.0315(3) 0.1741(3) 0.167(4) Uiso 1.000000 R . .
H76b H 0.0737(4) 0.0365(3) 0.1495(3) 0.167(4) Uiso 1.000000 R . .
H76c H 0.0612(4) -0.0301(3) 0.1126(3) 0.167(4) Uiso 1.000000 R . .
C79B C 0.9853(14) 0.7790(9) 0.1189(5) 0.078(4) Uani 0.600000 . U 1
H79a H 1.0186(14) 0.7914(9) 0.0894(5) 0.094(4) Uiso 0.600000 R . 1
H79b H 0.9229(14) 0.8025(9) 0.1124(5) 0.094(4) Uiso 0.600000 R . 1
C78 C 0.1425(5) -0.0979(3) -0.1876(3) 0.128(3) Uani 1.000000 . . .
H78a H 0.1027(5) -0.1202(3) -0.2205(3) 0.191(4) Uiso 1.000000 R . .
H78b H 0.2055(5) -0.1195(3) -0.1772(3) 0.191(4) Uiso 1.000000 R . .
H78c H 0.1113(5) -0.1009(3) -0.1563(3) 0.191(4) Uiso 1.000000 R . .
C80B C 1.0736(14) 0.8003(10) 0.1357(11) 0.146(9) Uani 0.400000 . . 2
H80a H 1.1298(14) 0.782(6) 0.162(4) 0.219(13) Uiso 0.400000 GR . 2
H80b H 1.076(6) 0.788(7) 0.098(3) 0.219(13) Uiso 0.400000 GR . 2
H80c H 1.073(6) 0.8490(12) 0.139(7) 0.219(13) Uiso 0.400000 GR . 2
C73 C 1.2838(4) 0.4300(4) 0.1539(3) 0.098(2) Uani 1.000000 . . .
C72 C 1.3403(4) 0.3807(4) 0.1799(3) 0.117(3) Uani 1.000000 . . .
H72 H 1.4075(4) 0.3828(4) 0.1832(3) 0.140(3) Uiso 1.000000 R . .
C71 C 1.3014(5) 0.3261(4) 0.2022(3) 0.117(2) Uani 1.000000 . . .
H71 H 1.3425(5) 0.2915(4) 0.2203(3) 0.140(3) Uiso 1.000000 R . .
O8B O 1.3158(2) 0.4836(2) 0.1303(3) 0.135(2) Uani 1.000000 . . .
C82B C 1.4493(18) 0.5522(15) 0.1361(15) 0.133(10) Uani 0.400000 . . 1
H82a H 1.443(10) 0.548(2) 0.0957(18) 0.199(16) Uiso 0.400000 GR . 1
H82b H 1.403(7) 0.585(2) 0.143(6) 0.199(16) Uiso 0.400000 GR . 1
H82c H 1.515(4) 0.566(4) 0.155(5) 0.199(16) Uiso 0.400000 GR . 1
C1A C 1.4127(6) 0.5017(7) 0.1233(6) 0.082(3) Uani 0.600000 . . 2
H1Aa H 1.4484(6) 0.4616(7) 0.1161(6) 0.098(4) Uiso 0.600000 R . 2
H1Ab H 1.4085(6) 0.5336(7) 0.0921(6) 0.098(4) Uiso 0.600000 R . 2
C1B C 1.4266(9) 0.4791(7) 0.1616(8) 0.063(3) Uani 0.400000 . . 1
H1Ba H 1.4379(9) 0.4788(7) 0.2029(8) 0.075(4) Uiso 0.400000 R . 1
H1Bb H 1.4604(9) 0.4415(7) 0.1486(8) 0.075(4) Uiso 0.400000 R . 1
C82A C 1.4546(11) 0.5298(11) 0.1728(8) 0.115(5) Uani 0.600000 . . 2
H82d H 1.518(3) 0.546(4) 0.1716(15) 0.172(8) Uiso 0.600000 GR . 2
H82e H 1.415(3) 0.567(3) 0.1801(19) 0.172(8) Uiso 0.600000 GR . 2
H82f H 1.461(6) 0.4965(17) 0.2026(9) 0.172(8) Uiso 0.600000 GR . 2
C80A C 1.0484(7) 0.7914(4) 0.1787(4) 0.074(2) Uani 0.600000 . . 1
H80d H 1.1098(17) 0.768(2) 0.1830(9) 0.111(4) Uiso 0.600000 GR . 1
H80e H 1.060(3) 0.8394(5) 0.1844(9) 0.111(4) Uiso 0.600000 GR . 1
H80f H 1.0153(19) 0.775(3) 0.2064(4) 0.111(4) Uiso 0.600000 GR . 1
C79A C 0.990(2) 0.7737(15) 0.1474(9) 0.078(4) Uani 0.400000 . U 2
H79c H 0.934(2) 0.8024(15) 0.1307(9) 0.094(4) Uiso 0.400000 R . 2
H79d H 0.996(2) 0.7719(15) 0.1884(9) 0.094(4) Uiso 0.400000 R . 2


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 O2 1.900(2) . ?
Co1 O1 1.904(2) . ?
Co1 N1 1.999(3) . ?
Co1 N2 1.987(3) . ?
Co2 N4 1.995(4) . ?
Co2 N3 1.986(4) . ?
Co2 O5 1.918(3) . ?
Co2 O6 1.896(3) . ?
O2 C17 1.308(4) . ?
O3 C48 1.369(5) . ?
O3 C75 1.434(5) . ?
O1 C12 1.311(4) . ?
O10 C21 1.397(4) . ?
O10 C28 1.393(4) . ?
N1 C16 1.302(4) . ?
N1 C23 1.432(5) . ?
C7 C19 1.385(5) . ?
C7 C46 1.387(5) . ?
O9 C13 1.401(5) . ?
O9 C38 1.392(5) . ?
C9 C26 1.378(5) . ?
C9 C46 1.384(5) . ?
C10 N3 1.426(5) . ?
C10 C31 1.383(5) . ?
C10 C44 1.400(5) . ?
N2 C41 1.315(5) . ?
N2 C46 1.436(5) . ?
C12 C25 1.418(5) . ?
C12 C48 1.424(5) . ?
C13 C18 1.372(5) . ?
C13 C45 1.369(6) . ?
N4 C29 1.307(5) . ?
N4 C37 1.433(5) . ?
N3 C52 1.305(5) . ?
C16 C25 1.426(5) . ?
C17 C34 1.411(6) . ?
C17 C42 1.434(5) . ?
C18 C20 1.370(5) . ?
C19 C21 1.368(5) . ?
C20 C23 1.383(5) . ?
C21 C26 1.385(5) . ?
C22 C33 1.389(5) . ?
C22 C37 1.394(5) . ?
C23 C24 1.373(5) . ?
C24 C45 1.370(5) . ?
C25 C61 1.415(5) . ?
O5 C55 1.347(6) . ?
C28 C33 1.372(5) . ?
C28 C47 1.385(5) . ?
C29 C56 1.433(6) . ?
O6 C63 1.295(6) . ?
C31 C32 1.384(6) . ?
C32 C38 1.373(5) . ?
C34 C36 1.429(6) . ?
C34 C41 1.439(5) . ?
C35 C52 1.415(6) . ?
C35 C55 1.375(7) . ?
C35 C65 1.417(7) . ?
C36 C51 1.354(6) . ?
C37 C40 1.382(5) . ?
C38 C43 1.380(6) . ?
O7 C59 1.373(7) . ?
O7 C79B 1.491(18) . ?
O7 C79A 1.49(3) . ?
C40 C47 1.374(5) . ?
C42 C50 1.380(6) . ?
C42 O4 1.372(5) . ?
C43 C44 1.372(6) . ?
C48 C62 1.370(6) . ?
C50 C51 1.396(6) . ?
C53 C65 1.347(7) . ?
C53 C68 1.382(8) . ?
C55 C59 1.440(7) . ?
C56 C63 1.420(7) . ?
C56 C70 1.418(7) . ?
C57 C61 1.358(6) . ?
C57 C62 1.402(6) . ?
C59 C68 1.373(8) . ?
C63 C73 1.448(7) . ?
C70 C71 1.394(8) . ?
O4 C77 1.425(5) . ?
C75 C76 1.499(7) . ?
C77 C78 1.483(7) . ?
C79B C80A 1.552(17) . ?
C80B C79A 1.41(3) . ?
C73 C72 1.341(9) . ?
C73 O8B 1.352(8) . ?
C72 C71 1.398(10) . ?
O8B C1A 1.487(11) . ?
O8B C1B 1.596(16) . ?
C82B C1B 1.66(3) . ?
C1A C82A 1.35(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Co1 O2 118.22(11) . . ?
N1 Co1 O2 125.81(11) . . ?
N1 Co1 O1 95.31(12) . . ?
N2 Co1 O2 95.98(12) . . ?
N2 Co1 O1 121.23(11) . . ?
N2 Co1 N1 101.25(12) . . ?
N3 Co2 N4 101.45(13) . . ?
O5 Co2 N4 128.31(14) . . ?
O5 Co2 N3 95.29(15) . . ?
O6 Co2 N4 95.71(15) . . ?
O6 Co2 N3 130.20(15) . . ?
O6 Co2 O5 109.72(14) . . ?
C17 O2 Co1 126.3(2) . . ?
C75 O3 C48 117.6(3) . . ?
C12 O1 Co1 125.3(2) . . ?
C28 O10 C21 115.6(3) . . ?
C16 N1 Co1 121.8(2) . . ?
C23 N1 Co1 119.8(2) . . ?
C23 N1 C16 117.8(3) . . ?
C46 C7 C19 118.8(4) . . ?
C38 O9 C13 115.1(3) . . ?
C46 C9 C26 120.3(4) . . ?
C31 C10 N3 119.8(3) . . ?
C44 C10 N3 121.4(4) . . ?
C44 C10 C31 118.7(4) . . ?
C41 N2 Co1 121.4(3) . . ?
C46 N2 Co1 119.9(2) . . ?
C46 N2 C41 117.9(3) . . ?
C25 C12 O1 124.5(3) . . ?
C48 C12 O1 118.0(3) . . ?
C48 C12 C25 117.4(3) . . ?
C18 C13 O9 118.9(4) . . ?
C45 C13 O9 120.4(4) . . ?
C45 C13 C18 120.7(4) . . ?
C29 N4 Co2 121.3(3) . . ?
C37 N4 Co2 119.7(3) . . ?
C37 N4 C29 118.2(4) . . ?
C10 N3 Co2 120.8(3) . . ?
C52 N3 Co2 120.9(3) . . ?
C52 N3 C10 117.7(4) . . ?
C25 C16 N1 126.4(3) . . ?
C34 C17 O2 124.7(3) . . ?
C42 C17 O2 118.8(4) . . ?
C42 C17 C34 116.5(4) . . ?
C20 C18 C13 119.2(4) . . ?
C21 C19 C7 120.7(4) . . ?
C23 C20 C18 121.1(4) . . ?
C19 C21 O10 119.0(3) . . ?
C26 C21 O10 120.3(4) . . ?
C26 C21 C19 120.7(4) . . ?
C37 C22 C33 120.9(4) . . ?
C20 C23 N1 119.3(3) . . ?
C24 C23 N1 122.1(3) . . ?
C24 C23 C20 118.4(3) . . ?
C45 C24 C23 121.2(4) . . ?
C16 C25 C12 124.8(3) . . ?
C61 C25 C12 119.9(3) . . ?
C61 C25 C16 115.3(3) . . ?
C21 C26 C9 119.1(4) . . ?
C55 O5 Co2 123.9(3) . . ?
C33 C28 O10 117.9(3) . . ?
C47 C28 O10 121.1(3) . . ?
C47 C28 C33 121.0(4) . . ?
C56 C29 N4 126.4(5) . . ?
C63 O6 Co2 126.4(3) . . ?
C32 C31 C10 120.4(4) . . ?
C38 C32 C31 120.1(4) . . ?
C28 C33 C22 118.8(4) . . ?
C36 C34 C17 121.1(4) . . ?
C41 C34 C17 124.4(4) . . ?
C41 C34 C36 114.5(4) . . ?
C55 C35 C52 124.7(5) . . ?
C65 C35 C52 116.5(5) . . ?
C65 C35 C55 118.7(5) . . ?
C51 C36 C34 119.7(4) . . ?
C22 C37 N4 117.8(4) . . ?
C40 C37 N4 123.2(4) . . ?
C40 C37 C22 118.9(4) . . ?
C32 C38 O9 118.9(4) . . ?
C43 C38 O9 120.8(4) . . ?
C43 C38 C32 120.2(4) . . ?
C47 C40 C37 120.6(4) . . ?
C34 C41 N2 126.8(4) . . ?
C50 C42 C17 121.3(4) . . ?
O4 C42 C17 114.2(3) . . ?
O4 C42 C50 124.5(4) . . ?
C44 C43 C38 120.1(4) . . ?
C43 C44 C10 120.5(4) . . ?
C24 C45 C13 119.4(4) . . ?
C9 C46 C7 120.4(4) . . ?
N2 C46 C7 117.3(3) . . ?
N2 C46 C9 122.2(3) . . ?
C40 C47 C28 119.8(4) . . ?
C12 C48 O3 114.5(3) . . ?
C62 C48 O3 124.4(3) . . ?
C62 C48 C12 121.1(4) . . ?
C51 C50 C42 120.3(4) . . ?
C50 C51 C36 121.0(4) . . ?
C35 C52 N3 128.1(5) . . ?
C68 C53 C65 118.5(6) . . ?
C35 C55 O5 124.6(4) . . ?
C59 C55 O5 117.6(6) . . ?
C59 C55 C35 117.7(5) . . ?
C63 C56 C29 124.5(4) . . ?
C70 C56 C29 114.5(5) . . ?
C70 C56 C63 121.0(5) . . ?
C62 C57 C61 119.9(4) . . ?
C55 C59 O7 113.2(6) . . ?
C68 C59 O7 125.9(5) . . ?
C68 C59 C55 120.8(6) . . ?
C57 C61 C25 121.0(4) . . ?
C57 C62 C48 120.7(4) . . ?
C56 C63 O6 124.8(4) . . ?
C73 C63 O6 118.5(6) . . ?
C73 C63 C56 116.7(6) . . ?
C53 C65 C35 123.3(6) . . ?
C59 C68 C53 120.8(5) . . ?
C71 C70 C56 118.7(6) . . ?
C77 O4 C42 116.0(3) . . ?
C76 C75 O3 106.9(4) . . ?
C78 C77 O4 107.6(4) . . ?
C72 C73 C63 121.7(7) . . ?
O8B C73 C63 113.9(6) . . ?
O8B C73 C72 124.2(6) . . ?
C71 C72 C73 120.8(6) . . ?
C72 C71 C70 121.0(6) . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.001 0.000 -0.664 1142.0 237.9 ?
2 -0.765 0.500 0.047 1142.0 237.9 ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_AMZn1
_database_code_depnum_ccdc_archive 'CCDC 1429968'
_audit_update_record             
;
2015-12-29 deposited with the CCDC.
2016-01-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C52 H36 N4 O6 Zn2, 2(C2 H3 N), C H4 O'
_chemical_formula_sum            'C57 H46 N6 O7 Zn2'
_chemical_formula_weight         1057.78

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      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                   14.061(4)
_cell_length_b                   14.295(4)
_cell_length_c                   14.799(4)
_cell_angle_alpha                70.968(9)
_cell_angle_beta                 65.639(8)
_cell_angle_gamma                70.068(9)
_cell_volume                     2487.0(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    140(2)
_cell_measurement_reflns_used    3203
_cell_measurement_theta_min      2.48
_cell_measurement_theta_max      26.50

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.413
_exptl_crystal_F_000             1092.0
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.15
_exptl_absorpt_coefficient_mu    1.025
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.831
_exptl_absorpt_correction_T_max  0.867
_exptl_absorpt_process_details   MULTI-SCAN
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      140(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            54476
_diffrn_reflns_av_unetI/netI     0.0401
_diffrn_reflns_av_R_equivalents  0.0459
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.418
_diffrn_reflns_theta_max         28.805
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measured_fraction_theta_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_point_group_measured_fraction_full 0.988
_reflns_number_total             12655
_reflns_number_gt                9793
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/6 (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)+(0.1000P)²] 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         12655
_refine_ls_number_parameters     653
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0570
_refine_ls_R_factor_gt           0.0373
_refine_ls_wR_factor_ref         0.1317
_refine_ls_wR_factor_gt          0.1152
_refine_ls_goodness_of_fit_ref   0.945
_refine_ls_restrained_S_all      0.945
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.91159(2) 0.36306(2) 1.01984(2) 0.02451(8) Uani 1 1 d . . . . .
Zn2 Zn 0.56197(2) 0.85979(2) 0.38363(2) 0.02754(8) Uani 1 1 d . . . . .
O6 O 0.84739(12) 0.40915(10) 0.58122(9) 0.0299(3) Uani 1 1 d . . . . .
O4 O 0.83905(11) 0.40210(12) 1.14760(10) 0.0321(3) Uani 1 1 d . . . . .
O2 O 0.57727(12) 0.98666(11) 0.29053(11) 0.0366(3) Uani 1 1 d . . . . .
O3 O 1.01175(12) 0.23351(11) 1.02201(12) 0.0371(3) Uani 1 1 d . . . . .
N2 N 0.77821(12) 0.39365(12) 0.98496(11) 0.0225(3) Uani 1 1 d . . . . .
O1 O 0.44529(13) 0.81712(14) 0.38574(12) 0.0437(4) Uani 1 1 d . . . . .
N5 N 0.71999(13) 0.79113(12) 0.34527(11) 0.0240(3) Uani 1 1 d . . . . .
O5 O 0.83127(15) 0.81468(11) 0.68536(13) 0.0433(4) Uani 1 1 d . . . . .
N1 N 1.00944(12) 0.43746(12) 0.89458(11) 0.0230(3) Uani 1 1 d . . . . .
N6 N 0.51485(13) 0.84418(12) 0.53467(12) 0.0258(3) Uani 1 1 d . . . . .
C5 C 0.78909(14) 0.39739(13) 0.88376(13) 0.0205(4) Uani 1 1 d . . . . .
C37 C 0.73501(15) 0.42466(14) 1.19292(14) 0.0251(4) Uani 1 1 d . . . . .
C9 C 0.75721(15) 0.69301(14) 0.40188(13) 0.0226(4) Uani 1 1 d . . . . .
C4 C 0.73020(15) 0.47845(14) 0.83070(14) 0.0232(4) Uani 1 1 d . . . . .
H4 H 0.6770 0.5301 0.8639 0.028 Uiso 1 1 calc R U . . .
C17 C 0.96587(15) 0.53344(14) 0.83930(14) 0.0233(4) Uani 1 1 d . . . . .
C10 C 0.70729(16) 0.61519(15) 0.42208(13) 0.0251(4) Uani 1 1 d . . . . .
H10 H 0.6521 0.6273 0.3955 0.030 Uiso 1 1 calc R U . . .
C2 C 0.82557(15) 0.40814(14) 0.68216(13) 0.0232(4) Uani 1 1 d . . . . .
C11 C 0.73843(16) 0.52031(15) 0.48095(13) 0.0253(4) Uani 1 1 d . . . . .
H11 H 0.7059 0.4668 0.4938 0.030 Uiso 1 1 calc R U . . .
C31 C 0.68345(15) 0.42480(14) 1.04753(13) 0.0236(4) Uani 1 1 d . . . . .
H31 H 0.6248 0.4421 1.0241 0.028 Uiso 1 1 calc R U . . .
C44 C 1.11089(15) 0.39550(15) 0.85876(14) 0.0259(4) Uani 1 1 d . . . . .
H44 H 1.1527 0.4341 0.7993 0.031 Uiso 1 1 calc R U . . .
C12 C 0.81764(16) 0.50489(14) 0.52062(13) 0.0236(4) Uani 1 1 d . . . . .
C32 C 0.65776(15) 0.43596(15) 1.14845(14) 0.0267(4) Uani 1 1 d . . . . .
C8 C 0.83681(15) 0.67579(15) 0.44217(14) 0.0259(4) Uani 1 1 d . . . . .
H8 H 0.8701 0.7288 0.4291 0.031 Uiso 1 1 calc R U . . .
C1 C 0.88408(16) 0.32613(14) 0.73377(14) 0.0259(4) Uani 1 1 d . . . . .
H1 H 0.9356 0.2736 0.7008 0.031 Uiso 1 1 calc R U . . .
C7 C 0.86751(16) 0.58130(15) 0.50145(14) 0.0273(4) Uani 1 1 d . . . . .
H7 H 0.9222 0.5690 0.5287 0.033 Uiso 1 1 calc R U . . .
C45 C 0.79111(17) 0.84170(15) 0.28100(14) 0.0284(4) Uani 1 1 d . . . . .
H45 H 0.8642 0.8073 0.2721 0.034 Uiso 1 1 calc R U . . .
C18 C 0.59029(15) 0.83805(14) 0.57917(14) 0.0250(4) Uani 1 1 d . . . . .
C3 C 0.74850(16) 0.48447(14) 0.72996(14) 0.0248(4) Uani 1 1 d . . . . .
H3 H 0.7087 0.5403 0.6937 0.030 Uiso 1 1 calc R U . . .
C14 C 0.95123(18) 0.64909(16) 0.68295(15) 0.0321(5) Uani 1 1 d . . . . .
H14 H 0.9722 0.6646 0.6110 0.039 Uiso 1 1 calc R U . . .
C16 C 0.88702(17) 0.60430(15) 0.89282(15) 0.0289(4) Uani 1 1 d . . . . .
H16 H 0.8637 0.5885 0.9650 0.035 Uiso 1 1 calc R U . . .
C6 C 0.86643(16) 0.32160(15) 0.83450(14) 0.0251(4) Uani 1 1 d . . . . .
H6 H 0.9074 0.2664 0.8701 0.030 Uiso 1 1 calc R U . . .
C38 C 1.11570(17) 0.22034(16) 0.97662(16) 0.0307(4) Uani 1 1 d . . . . .
C13 C 0.99780(16) 0.55547(15) 0.73323(14) 0.0272(4) Uani 1 1 d . . . . .
H13 H 1.0509 0.5068 0.6959 0.033 Uiso 1 1 calc R U . . .
C46 C 0.77174(18) 0.94377(16) 0.22182(15) 0.0309(4) Uani 1 1 d . . . . .
C47 C 0.66794(19) 1.00897(15) 0.22666(15) 0.0320(5) Uani 1 1 d . . . . .
C43 C 1.16685(16) 0.29602(16) 0.89997(15) 0.0291(4) Uani 1 1 d . . . . .
C23 C 0.60144(16) 0.76407(14) 0.66477(14) 0.0280(4) Uani 1 1 d . . . . .
H23 H 0.5545 0.7193 0.6982 0.034 Uiso 1 1 calc R U . . .
C24 C 0.42031(16) 0.82893(15) 0.59320(16) 0.0304(4) Uani 1 1 d . . . . .
H24 H 0.4023 0.8236 0.6637 0.036 Uiso 1 1 calc R U . . .
C15 C 0.87470(18) 0.71932(15) 0.73739(17) 0.0327(5) Uani 1 1 d . . . . .
C20 C 0.73806(18) 0.89554(15) 0.56810(16) 0.0312(4) Uani 1 1 d . . . . .
H20 H 0.7837 0.9415 0.5361 0.037 Uiso 1 1 calc R U . . .
C21 C 0.74993(18) 0.81948(15) 0.65238(16) 0.0302(4) Uani 1 1 d . . . . .
C52 C 0.84167(19) 0.69839(16) 0.84197(17) 0.0346(5) Uani 1 1 d . . . . .
H52 H 0.7887 0.7475 0.8788 0.041 Uiso 1 1 calc R U . . .
C19 C 0.65932(17) 0.90359(14) 0.53145(15) 0.0278(4) Uani 1 1 d . . . . .
H19 H 0.6520 0.9545 0.4729 0.033 Uiso 1 1 calc R U . . .
C36 C 0.69465(18) 0.43945(17) 1.29334(15) 0.0327(5) Uani 1 1 d . . . . .
H36 H 0.7440 0.4316 1.3254 0.039 Uiso 1 1 calc R U . . .
C22 C 0.68061(18) 0.75523(15) 0.70175(15) 0.0318(5) Uani 1 1 d . . . . .
H22 H 0.6873 0.7051 0.7609 0.038 Uiso 1 1 calc R U . . .
O8 O 0.3768(2) 0.9285(2) 0.21340(19) 0.0794(7) Uani 1 1 d . . . . .
H8A H 0.3989 0.9004 0.2629 0.119 Uiso 1 1 calc R U . . .
C42 C 1.28063(18) 0.27308(19) 0.85688(17) 0.0385(5) Uani 1 1 d . . . . .
H42 H 1.3146 0.3239 0.8064 0.046 Uiso 1 1 calc R U . . .
C25 C 0.34014(17) 0.81935(16) 0.56246(18) 0.0352(5) Uani 1 1 d . . . . .
C26 C 0.35654(19) 0.80904(17) 0.46476(18) 0.0393(5) Uani 1 1 d . . . . .
C50 C 0.8644(2) 0.97904(19) 0.15316(17) 0.0437(6) Uani 1 1 d . . . . .
H50 H 0.9334 0.9362 0.1519 0.052 Uiso 1 1 calc R U . . .
C39 C 1.1828(2) 0.12439(18) 1.00359(19) 0.0407(5) Uani 1 1 d . . . . .
H39 H 1.1509 0.0719 1.0533 0.049 Uiso 1 1 calc R U . . .
C33 C 0.54704(18) 0.4628(2) 1.20480(17) 0.0434(6) Uani 1 1 d . . . . .
H33 H 0.4958 0.4711 1.1747 0.052 Uiso 1 1 calc R U . . .
C41 C 1.3429(2) 0.1794(2) 0.8862(2) 0.0493(6) Uani 1 1 d . . . . .
H41 H 1.4191 0.1653 0.8567 0.059 Uiso 1 1 calc R U . . .
C48 C 0.6639(2) 1.10539(17) 0.15867(17) 0.0458(6) Uani 1 1 d . . . . .
H48 H 0.5960 1.1502 0.1590 0.055 Uiso 1 1 calc R U . . .
C49 C 0.8579(3) 1.0730(2) 0.0885(2) 0.0559(7) Uani 1 1 d . . . . .
H49 H 0.9210 1.0950 0.0423 0.067 Uiso 1 1 calc R U . . .
C40 C 1.2919(2) 0.10531(19) 0.9602(2) 0.0474(6) Uani 1 1 d . . . . .
H40 H 1.3343 0.0401 0.9809 0.057 Uiso 1 1 calc R U . . .
C35 C 0.5871(2) 0.4647(2) 1.34539(17) 0.0452(6) Uani 1 1 d . . . . .
H35 H 0.5632 0.4739 1.4127 0.054 Uiso 1 1 calc R U . . .
C30 C 0.23977(19) 0.81195(19) 0.6401(2) 0.0491(6) Uani 1 1 d . . . . .
H30 H 0.2283 0.8191 0.7056 0.059 Uiso 1 1 calc R U . . .
N8 N 0.5183(2) 0.6618(2) -0.0378(2) 0.0684(7) Uani 1 1 d . . . . .
C34 C 0.5115(2) 0.4771(3) 1.30162(19) 0.0552(7) Uani 1 1 d . . . . .
H34 H 0.4367 0.4952 1.3383 0.066 Uiso 1 1 calc R U . . .
C51 C 0.7561(3) 1.13532(19) 0.09234(19) 0.0556(7) Uani 1 1 d . . . . .
H51 H 0.7504 1.2005 0.0477 0.067 Uiso 1 1 calc R U . . .
C29 C 0.1579(2) 0.7946(2) 0.6234(3) 0.0623(8) Uani 1 1 d . . . . .
H29 H 0.0905 0.7918 0.6760 0.075 Uiso 1 1 calc R U . . .
C27 C 0.2726(2) 0.7879(2) 0.4509(2) 0.0576(7) Uani 1 1 d . . . . .
H27 H 0.2829 0.7779 0.3867 0.069 Uiso 1 1 calc R U . . .
N7 N 1.0244(2) 0.1197(2) 0.6306(3) 0.0900(11) Uani 1 1 d . . . . .
C56 C 0.4693(3) 0.6970(2) 0.0300(3) 0.0600(7) Uani 1 1 d . . . . .
C28 C 0.1768(2) 0.7814(3) 0.5283(3) 0.0713(10) Uani 1 1 d . . . . .
H28 H 0.1220 0.7676 0.5165 0.086 Uiso 1 1 calc R U . . .
C54 C 0.9739(2) 0.0639(2) 0.6564(3) 0.0675(9) Uani 1 1 d . . . . .
C80 C 0.4040(3) 1.0244(3) 0.1668(3) 0.0781(11) Uani 1 1 d . . . . .
H80A H 0.3398 1.0774 0.1594 0.117 Uiso 1 1 calc R U . . .
H80B H 0.4591 1.0213 0.0997 0.117 Uiso 1 1 calc R U . . .
H80C H 0.4317 1.0408 0.2092 0.117 Uiso 1 1 calc R U . . .
C53 C 0.9067(3) -0.0066(3) 0.6883(4) 0.1085(16) Uani 1 1 d . . . . .
H53A H 0.8314 0.0275 0.7186 0.163 Uiso 1 1 calc R U . . .
H53B H 0.9286 -0.0657 0.7385 0.163 Uiso 1 1 calc R U . . .
H53C H 0.9149 -0.0295 0.6292 0.163 Uiso 1 1 calc R U . . .
C55 C 0.4049(4) 0.7411(4) 0.1191(3) 0.1099(16) Uani 1 1 d . . . . .
H55A H 0.3296 0.7398 0.1388 0.165 Uiso 1 1 calc R U . . .
H55B H 0.4100 0.8118 0.1031 0.165 Uiso 1 1 calc R U . . .
H55C H 0.4317 0.7016 0.1753 0.165 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O3 1.9064(16) . ?
Zn1 O4 1.9068(14) . ?
Zn1 N2 2.0168(17) . ?
Zn1 N1 2.0169(16) . ?
Zn2 O2 1.9042(15) . ?
Zn2 O1 1.9215(16) . ?
Zn2 N6 2.0098(17) . ?
Zn2 N5 2.0146(17) . ?
O6 C2 1.392(2) . ?
O6 C12 1.404(2) . ?
O4 C37 1.305(2) . ?
O2 C47 1.306(3) . ?
O3 C38 1.307(3) . ?
N2 C31 1.295(2) . ?
N2 C5 1.426(2) . ?
O1 C26 1.321(3) . ?
N5 C45 1.299(2) . ?
N5 C9 1.428(2) . ?
O5 C21 1.391(3) . ?
O5 C15 1.400(2) . ?
N1 C44 1.294(2) . ?
N1 C17 1.427(2) . ?
N6 C24 1.300(3) . ?
N6 C18 1.429(3) . ?
C5 C4 1.391(3) . ?
C5 C6 1.395(3) . ?
C37 C36 1.415(3) . ?
C37 C32 1.428(3) . ?
C9 C8 1.391(3) . ?
C9 C10 1.401(3) . ?
C4 C3 1.383(3) . ?
C4 H4 0.9500 . ?
C17 C16 1.384(3) . ?
C17 C13 1.399(3) . ?
C10 C11 1.389(3) . ?
C10 H10 0.9500 . ?
C2 C1 1.383(3) . ?
C2 C3 1.389(3) . ?
C11 C12 1.386(3) . ?
C11 H11 0.9500 . ?
C31 C32 1.434(3) . ?
C31 H31 0.9500 . ?
C44 C43 1.442(3) . ?
C44 H44 0.9500 . ?
C12 C7 1.386(3) . ?
C32 C33 1.413(3) . ?
C8 C7 1.387(3) . ?
C8 H8 0.9500 . ?
C1 C6 1.390(3) . ?
C1 H1 0.9500 . ?
C7 H7 0.9500 . ?
C45 C46 1.436(3) . ?
C45 H45 0.9500 . ?
C18 C23 1.387(3) . ?
C18 C19 1.393(3) . ?
C3 H3 0.9500 . ?
C14 C15 1.375(3) . ?
C14 C13 1.389(3) . ?
C14 H14 0.9500 . ?
C16 C52 1.390(3) . ?
C16 H16 0.9500 . ?
C6 H6 0.9500 . ?
C38 C39 1.415(3) . ?
C38 C43 1.425(3) . ?
C13 H13 0.9500 . ?
C46 C50 1.417(3) . ?
C46 C47 1.426(3) . ?
C47 C48 1.416(3) . ?
C43 C42 1.418(3) . ?
C23 C22 1.384(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.437(3) . ?
C24 H24 0.9500 . ?
C15 C52 1.379(3) . ?
C20 C19 1.379(3) . ?
C20 C21 1.389(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.383(3) . ?
C52 H52 0.9500 . ?
C19 H19 0.9500 . ?
C36 C35 1.364(3) . ?
C36 H36 0.9500 . ?
C22 H22 0.9500 . ?
O8 C80 1.423(5) . ?
O8 H8A 0.8400 . ?
C42 C41 1.373(3) . ?
C42 H42 0.9500 . ?
C25 C26 1.416(3) . ?
C25 C30 1.417(3) . ?
C26 C27 1.419(3) . ?
C50 C49 1.371(3) . ?
C50 H50 0.9500 . ?
C39 C40 1.363(4) . ?
C39 H39 0.9500 . ?
C33 C34 1.370(3) . ?
C33 H33 0.9500 . ?
C41 C40 1.396(4) . ?
C41 H41 0.9500 . ?
C48 C51 1.372(4) . ?
C48 H48 0.9500 . ?
C49 C51 1.393(4) . ?
C49 H49 0.9500 . ?
C40 H40 0.9500 . ?
C35 C34 1.394(4) . ?
C35 H35 0.9500 . ?
C30 C29 1.384(4) . ?
C30 H30 0.9500 . ?
N8 C56 1.121(4) . ?
C34 H34 0.9500 . ?
C51 H51 0.9500 . ?
C29 C28 1.385(5) . ?
C29 H29 0.9500 . ?
C27 C28 1.370(4) . ?
C27 H27 0.9500 . ?
N7 C54 1.118(4) . ?
C56 C55 1.458(5) . ?
C28 H28 0.9500 . ?
C54 C53 1.450(4) . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Zn1 O4 115.21(7) . . ?
O3 Zn1 N2 122.79(7) . . ?
O4 Zn1 N2 95.93(6) . . ?
O3 Zn1 N1 95.64(7) . . ?
O4 Zn1 N1 125.84(7) . . ?
N2 Zn1 N1 103.30(6) . . ?
O2 Zn2 O1 111.38(7) . . ?
O2 Zn2 N6 122.50(7) . . ?
O1 Zn2 N6 96.13(7) . . ?
O2 Zn2 N5 96.38(7) . . ?
O1 Zn2 N5 129.49(7) . . ?
N6 Zn2 N5 103.42(7) . . ?
C2 O6 C12 115.64(14) . . ?
C37 O4 Zn1 125.57(13) . . ?
C47 O2 Zn2 125.82(14) . . ?
C38 O3 Zn1 124.33(13) . . ?
C31 N2 C5 118.73(16) . . ?
C31 N2 Zn1 121.29(13) . . ?
C5 N2 Zn1 119.16(12) . . ?
C26 O1 Zn2 124.49(15) . . ?
C45 N5 C9 117.77(17) . . ?
C45 N5 Zn2 120.55(14) . . ?
C9 N5 Zn2 120.58(12) . . ?
C21 O5 C15 116.66(15) . . ?
C44 N1 C17 119.00(16) . . ?
C44 N1 Zn1 120.63(14) . . ?
C17 N1 Zn1 120.15(12) . . ?
C24 N6 C18 119.46(17) . . ?
C24 N6 Zn2 120.65(15) . . ?
C18 N6 Zn2 119.50(12) . . ?
C4 C5 C6 119.30(17) . . ?
C4 C5 N2 121.59(16) . . ?
C6 C5 N2 118.93(17) . . ?
O4 C37 C36 118.31(18) . . ?
O4 C37 C32 124.74(17) . . ?
C36 C37 C32 116.95(18) . . ?
C8 C9 C10 119.99(17) . . ?
C8 C9 N5 121.12(17) . . ?
C10 C9 N5 118.76(17) . . ?
C3 C4 C5 120.48(17) . . ?
C3 C4 H4 119.8 . . ?
C5 C4 H4 119.8 . . ?
C16 C17 C13 119.68(18) . . ?
C16 C17 N1 118.73(16) . . ?
C13 C17 N1 121.54(17) . . ?
C11 C10 C9 120.04(18) . . ?
C11 C10 H10 120.0 . . ?
C9 C10 H10 120.0 . . ?
C1 C2 C3 121.08(17) . . ?
C1 C2 O6 116.53(16) . . ?
C3 C2 O6 122.39(17) . . ?
C12 C11 C10 119.03(17) . . ?
C12 C11 H11 120.5 . . ?
C10 C11 H11 120.5 . . ?
N2 C31 C32 126.85(18) . . ?
N2 C31 H31 116.6 . . ?
C32 C31 H31 116.6 . . ?
N1 C44 C43 126.59(18) . . ?
N1 C44 H44 116.7 . . ?
C43 C44 H44 116.7 . . ?
C11 C12 C7 121.52(17) . . ?
C11 C12 O6 118.54(17) . . ?
C7 C12 O6 119.93(17) . . ?
C33 C32 C37 119.28(18) . . ?
C33 C32 C31 115.86(19) . . ?
C37 C32 C31 124.84(17) . . ?
C7 C8 C9 120.02(18) . . ?
C7 C8 H8 120.0 . . ?
C9 C8 H8 120.0 . . ?
C2 C1 C6 119.05(18) . . ?
C2 C1 H1 120.5 . . ?
C6 C1 H1 120.5 . . ?
C12 C7 C8 119.39(18) . . ?
C12 C7 H7 120.3 . . ?
C8 C7 H7 120.3 . . ?
N5 C45 C46 127.4(2) . . ?
N5 C45 H45 116.3 . . ?
C46 C45 H45 116.3 . . ?
C23 C18 C19 119.13(19) . . ?
C23 C18 N6 121.62(17) . . ?
C19 C18 N6 119.10(17) . . ?
C4 C3 C2 119.47(18) . . ?
C4 C3 H3 120.3 . . ?
C2 C3 H3 120.3 . . ?
C15 C14 C13 119.99(18) . . ?
C15 C14 H14 120.0 . . ?
C13 C14 H14 120.0 . . ?
C17 C16 C52 120.60(18) . . ?
C17 C16 H16 119.7 . . ?
C52 C16 H16 119.7 . . ?
C1 C6 C5 120.61(18) . . ?
C1 C6 H6 119.7 . . ?
C5 C6 H6 119.7 . . ?
O3 C38 C39 118.4(2) . . ?
O3 C38 C43 124.38(19) . . ?
C39 C38 C43 117.2(2) . . ?
C14 C13 C17 119.43(19) . . ?
C14 C13 H13 120.3 . . ?
C17 C13 H13 120.3 . . ?
C50 C46 C47 119.30(19) . . ?
C50 C46 C45 115.9(2) . . ?
C47 C46 C45 124.82(18) . . ?
O2 C47 C48 118.2(2) . . ?
O2 C47 C46 124.59(18) . . ?
C48 C47 C46 117.2(2) . . ?
C42 C43 C38 119.2(2) . . ?
C42 C43 C44 116.06(19) . . ?
C38 C43 C44 124.65(18) . . ?
C22 C23 C18 120.32(18) . . ?
C22 C23 H23 119.8 . . ?
C18 C23 H23 119.8 . . ?
N6 C24 C25 126.9(2) . . ?
N6 C24 H24 116.6 . . ?
C25 C24 H24 116.6 . . ?
C14 C15 C52 121.27(19) . . ?
C14 C15 O5 119.27(19) . . ?
C52 C15 O5 119.4(2) . . ?
C19 C20 C21 119.30(19) . . ?
C19 C20 H20 120.3 . . ?
C21 C20 H20 120.3 . . ?
C22 C21 C20 120.4(2) . . ?
C22 C21 O5 122.88(18) . . ?
C20 C21 O5 116.66(18) . . ?
C15 C52 C16 119.0(2) . . ?
C15 C52 H52 120.5 . . ?
C16 C52 H52 120.5 . . ?
C20 C19 C18 120.89(18) . . ?
C20 C19 H19 119.6 . . ?
C18 C19 H19 119.6 . . ?
C35 C36 C37 121.9(2) . . ?
C35 C36 H36 119.0 . . ?
C37 C36 H36 119.0 . . ?
C21 C22 C23 119.89(18) . . ?
C21 C22 H22 120.1 . . ?
C23 C22 H22 120.1 . . ?
C80 O8 H8A 109.5 . . ?
C41 C42 C43 121.7(2) . . ?
C41 C42 H42 119.1 . . ?
C43 C42 H42 119.1 . . ?
C26 C25 C30 118.7(2) . . ?
C26 C25 C24 125.41(19) . . ?
C30 C25 C24 115.7(2) . . ?
O1 C26 C25 124.3(2) . . ?
O1 C26 C27 117.7(2) . . ?
C25 C26 C27 118.0(2) . . ?
C49 C50 C46 122.1(3) . . ?
C49 C50 H50 118.9 . . ?
C46 C50 H50 118.9 . . ?
C40 C39 C38 121.8(2) . . ?
C40 C39 H39 119.1 . . ?
C38 C39 H39 119.1 . . ?
C34 C33 C32 121.8(2) . . ?
C34 C33 H33 119.1 . . ?
C32 C33 H33 119.1 . . ?
C42 C41 C40 118.6(2) . . ?
C42 C41 H41 120.7 . . ?
C40 C41 H41 120.7 . . ?
C51 C48 C47 121.3(3) . . ?
C51 C48 H48 119.4 . . ?
C47 C48 H48 119.4 . . ?
C50 C49 C51 118.1(2) . . ?
C50 C49 H49 120.9 . . ?
C51 C49 H49 120.9 . . ?
C39 C40 C41 121.5(2) . . ?
C39 C40 H40 119.2 . . ?
C41 C40 H40 119.2 . . ?
C36 C35 C34 121.2(2) . . ?
C36 C35 H35 119.4 . . ?
C34 C35 H35 119.4 . . ?
C29 C30 C25 122.1(3) . . ?
C29 C30 H30 119.0 . . ?
C25 C30 H30 119.0 . . ?
C33 C34 C35 118.8(2) . . ?
C33 C34 H34 120.6 . . ?
C35 C34 H34 120.6 . . ?
C48 C51 C49 122.0(2) . . ?
C48 C51 H51 119.0 . . ?
C49 C51 H51 119.0 . . ?
C30 C29 C28 118.3(3) . . ?
C30 C29 H29 120.8 . . ?
C28 C29 H29 120.8 . . ?
C28 C27 C26 121.2(3) . . ?
C28 C27 H27 119.4 . . ?
C26 C27 H27 119.4 . . ?
N8 C56 C55 179.0(4) . . ?
C27 C28 C29 121.7(3) . . ?
C27 C28 H28 119.2 . . ?
C29 C28 H28 119.2 . . ?
N7 C54 C53 178.5(5) . . ?
O8 C80 H80A 109.5 . . ?
O8 C80 H80B 109.5 . . ?
H80A C80 H80B 109.5 . . ?
O8 C80 H80C 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C54 C53 H53A 109.5 . . ?
C54 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C54 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C56 C55 H55A 109.5 . . ?
C56 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C56 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?

_refine_diff_density_max         0.561
_refine_diff_density_min         -0.443
_refine_diff_density_rms         0.070

_shelxl_version_number           2014/6

####################################################################### 
# 
# 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_AMZn2
_database_code_depnum_ccdc_archive 'CCDC 1429969'
_audit_update_record             
;
2016-01-19 deposited with the CCDC.
2016-01-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
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 0.500 0.050 0.250 315 81 ' '
2 0.500 -0.050 0.750 315 81 ' '
3 0.000 0.450 0.750 315 81 ' '
4 1.000 0.550 0.250 315 81 ' '
_platon_squeeze_details          
;
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C60 H52 N4 O10 Zn2'
_chemical_formula_sum            'C60 H52 N4 O10 Zn2'
_chemical_formula_weight         1119.84

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'
He He 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Hf Hf -0.5830 6.1852 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Hg Hg -2.3894 9.2266 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ho Ho -0.2175 4.6783 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

_cell_length_a                   23.8383(8)
_cell_length_b                   13.1878(5)
_cell_length_c                   20.3490(6)
_cell_angle_alpha                90
_cell_angle_beta                 110.454(2)
_cell_angle_gamma                90
_cell_volume                     5993.9(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    5610
_cell_measurement_theta_min      1.79
_cell_measurement_theta_max      25.18

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.241
_exptl_crystal_F_000             2320.0
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_exptl_absorpt_coefficient_mu    0.857
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.867
_exptl_absorpt_correction_T_max  0.928
_exptl_absorpt_process_details   MULTI-SCAN
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            42825
_diffrn_reflns_av_unetI/netI     0.0402
_diffrn_reflns_av_R_equivalents  0.0667
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.793
_diffrn_reflns_theta_max         25.177
_diffrn_reflns_theta_full        25.177
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 0.975
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 0.975
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 0.975
_reflns_number_total             5286
_reflns_number_gt                3946
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/6 (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)+(0.1068P)²+15.6595P] 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         5286
_refine_ls_number_parameters     345
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0655
_refine_ls_R_factor_gt           0.0489
_refine_ls_wR_factor_ref         0.1476
_refine_ls_wR_factor_gt          0.1363
_refine_ls_goodness_of_fit_ref   0.828
_refine_ls_restrained_S_all      0.828
_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
Zn1 Zn -0.23009(2) -0.00234(3) 0.52929(2) 0.03001(16) Uani 1 1 d . . . A 1
O1 O -0.25199(10) -0.07128(18) 0.44191(11) 0.0337(5) Uani 1 1 d . . . A 1
O2 O 0.29686(10) 0.07629(19) 0.96863(12) 0.0374(6) Uani 1 1 d . . . A 1
O4 O -0.06757(10) -0.0248(2) 0.87083(12) 0.0372(6) Uani 1 1 d . . . A 1
O5 O -0.27932(11) -0.1225(2) 0.31205(12) 0.0413(6) Uani 1 1 d . . . A 1
O3 O 0.39777(11) 0.1602(2) 0.97865(14) 0.0486(7) Uani 1 1 d . . . A 1
N2 N 0.16785(12) 0.1059(2) 0.93265(13) 0.0287(6) Uani 1 1 d . . . A 1
N1 N -0.18411(11) -0.1184(2) 0.58794(13) 0.0288(6) Uani 1 1 d . . . A 1
C17 C 0.10655(14) 0.0803(2) 0.91794(15) 0.0270(7) Uani 1 1 d . . . A 1
C0AA C -0.22749(13) -0.1554(3) 0.43086(16) 0.0287(7) Uani 1 1 d . . . A 1
C0BA C -0.15178(15) -0.0084(3) 0.76431(17) 0.0317(8) Uani 1 1 d . . . A 1
H0BA H -0.1687 0.0381 0.7862 0.038 Uiso 1 1 calc R U . A 1
C19 C 0.03512(14) -0.0260(3) 0.94438(16) 0.0289(7) Uani 1 1 d . . . A 1
H19 H 0.0265 -0.0742 0.9729 0.035 Uiso 1 1 calc R U . A 1
C4BA C -0.15546(13) -0.1030(3) 0.66158(16) 0.0289(7) Uani 1 1 d . . . A 1
C18 C 0.09249(14) 0.0095(2) 0.96030(16) 0.0266(7) Uani 1 1 d . . . A 1
H18 H 0.1225 -0.0143 1.0002 0.032 Uiso 1 1 calc R U . A 1
C7AA C -0.17223(14) -0.1988(3) 0.55823(17) 0.0304(7) Uani 1 1 d . . . A 1
H7AA H -0.1500 -0.2491 0.5881 0.036 Uiso 1 1 calc R U . A 1
C11 C -0.09692(14) -0.0529(3) 0.80084(16) 0.0335(8) Uani 1 1 d . . . A 1
C9 C -0.10054(14) -0.1480(3) 0.69940(17) 0.0338(8) Uani 1 1 d . . . A 1
H9 H -0.0834 -0.1948 0.6778 0.041 Uiso 1 1 calc R U . A 1
C9AA C -0.18972(13) -0.2185(3) 0.48416(17) 0.0318(8) Uani 1 1 d . . . A 1
C20 C 0.18179(15) 0.1922(3) 0.91252(16) 0.0316(8) Uani 1 1 d . . . A 1
H20 H 0.1507 0.2382 0.8942 0.038 Uiso 1 1 calc R U . A 1
C13 C -0.18081(14) -0.0347(3) 0.69465(17) 0.0314(7) Uani 1 1 d . . . A 1
H13 H -0.2178 -0.0060 0.6698 0.038 Uiso 1 1 calc R U . A 1
C26 C 0.29327(15) 0.1682(3) 0.94383(17) 0.0337(8) Uani 1 1 d . . . A 1
C16 C 0.06122(14) 0.1168(3) 0.85935(16) 0.0331(8) Uani 1 1 d . . . A 1
H16 H 0.0698 0.1648 0.8307 0.040 Uiso 1 1 calc R U . A 1
C14 C -0.00961(14) 0.0101(3) 0.88584(16) 0.0290(7) Uani 1 1 d . . . A 1
C21 C 0.24019(15) 0.2249(3) 0.91535(16) 0.0338(8) Uani 1 1 d . . . A 1
C3AA C -0.24057(15) -0.1866(3) 0.35989(18) 0.0345(8) Uani 1 1 d . . . A 1
C10 C -0.07172(14) -0.1226(3) 0.76921(17) 0.0369(8) Uani 1 1 d . . . A 1
H10 H -0.0353 -0.1528 0.7947 0.044 Uiso 1 1 calc R U . A 1
C15 C 0.00334(14) 0.0820(3) 0.84364(17) 0.0349(8) Uani 1 1 d . . . A 1
H15 H -0.0271 0.1070 0.8045 0.042 Uiso 1 1 calc R U . A 1
C25 C 0.34755(16) 0.2160(3) 0.94523(17) 0.0390(9) Uani 1 1 d . . . A 1
C4AA C -0.21700(15) -0.2730(3) 0.34324(19) 0.0377(8) Uani 1 1 d . . . A 1
H4AA H -0.2258 -0.2909 0.2965 0.045 Uiso 1 1 calc R U . A 1
C24 C 0.34770(19) 0.3092(3) 0.91645(19) 0.0455(10) Uani 1 1 d . . . A 1
H24 H 0.3835 0.3369 0.9162 0.055 Uiso 1 1 calc R U . A 1
C1AA C -0.17947(15) -0.3349(3) 0.39678(19) 0.0408(9) Uani 1 1 d . . . A 1
H1AA H -0.1633 -0.3938 0.3856 0.049 Uiso 1 1 calc R U . A 1
C8AA C -0.16672(14) -0.3083(3) 0.46557(18) 0.0348(8) Uani 1 1 d . . . A 1
H8AA H -0.1424 -0.3504 0.5007 0.042 Uiso 1 1 calc R U . A 1
C22 C 0.24204(18) 0.3231(3) 0.88776(18) 0.0429(9) Uani 1 1 d . . . A 1
H22 H 0.2069 0.3606 0.8697 0.051 Uiso 1 1 calc R U . A 1
C29 C -0.30164(18) -0.1533(3) 0.24061(17) 0.0452(10) Uani 1 1 d . . . A 1
H29A H -0.3209 -0.2190 0.2358 0.054 Uiso 1 1 calc R U . A 1
H29B H -0.2695 -0.1573 0.2218 0.054 Uiso 1 1 calc R U . A 1
C2AA C 0.29461(19) 0.3634(3) 0.8873(2) 0.0462(10) Uani 1 1 d . . . A 1
H2AA H 0.2950 0.4269 0.8676 0.055 Uiso 1 1 calc R U . A 1
C27 C 0.45460(18) 0.2090(4) 0.9901(3) 0.0653(14) Uani 1 1 d . . . A 1
H27A H 0.4604 0.2199 0.9458 0.078 Uiso 1 1 calc R U . A 1
H27B H 0.4560 0.2742 1.0127 0.078 Uiso 1 1 calc R U . A 1
C28 C 0.5011(2) 0.1424(6) 1.0349(4) 0.111(2) Uani 1 1 d . . . A 1
H28A H 0.4911 0.1224 1.0747 0.166 Uiso 1 1 calc R U . A 1
H28B H 0.5387 0.1777 1.0505 0.166 Uiso 1 1 calc R U . A 1
H28C H 0.5043 0.0833 1.0088 0.166 Uiso 1 1 calc R U . A 1
C30 C -0.3458(3) -0.0734(4) 0.2035(2) 0.0740(16) Uani 1 1 d . . . . .
H30A H -0.3795 -0.0757 0.2190 0.111 Uiso 1 1 calc R U . A 1
H30B H -0.3592 -0.0853 0.1538 0.111 Uiso 1 1 calc R U . A 1
H30C H -0.3272 -0.0079 0.2137 0.111 Uiso 1 1 calc R U . A 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_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O1 1.900(2) . ?
Zn1 O2 1.912(2) 2_556 ?
Zn1 N1 2.014(3) . ?
Zn1 N2 2.009(3) 2_556 ?
O1 C0AA 1.309(4) . ?
O2 C26 1.304(4) . ?
O2 Zn1 1.913(2) 2_556 ?
O4 C14 1.385(4) . ?
O4 C11 1.400(4) . ?
O5 C3AA 1.374(4) . ?
O5 C29 1.421(4) . ?
O3 C25 1.366(5) . ?
O3 C27 1.443(4) . ?
N2 C20 1.292(4) . ?
N2 C17 1.426(4) . ?
N2 Zn1 2.009(3) 2_556 ?
N1 C7AA 1.299(4) . ?
N1 C4BA 1.428(4) . ?
C17 C16 1.386(5) . ?
C17 C18 1.388(4) . ?
C0AA C9AA 1.413(5) . ?
C0AA C3AA 1.428(5) . ?
C0BA C11 1.388(5) . ?
C0BA C13 1.387(5) . ?
C0BA H0BA 0.9300 . ?
C19 C14 1.377(5) . ?
C19 C18 1.373(5) . ?
C19 H19 0.9300 . ?
C4BA C13 1.383(5) . ?
C4BA C9 1.398(4) . ?
C18 H18 0.9300 . ?
C7AA C9AA 1.440(5) . ?
C7AA H7AA 0.9300 . ?
C11 C10 1.375(5) . ?
C9 C10 1.385(5) . ?
C9 H9 0.9300 . ?
C9AA C8AA 1.412(5) . ?
C20 C21 1.439(5) . ?
C20 H20 0.9300 . ?
C13 H13 0.9300 . ?
C26 C21 1.409(5) . ?
C26 C25 1.431(5) . ?
C16 C15 1.381(5) . ?
C16 H16 0.9300 . ?
C14 C15 1.385(5) . ?
C21 C22 1.419(5) . ?
C3AA C4AA 1.364(5) . ?
C10 H10 0.9300 . ?
C15 H15 0.9300 . ?
C25 C24 1.362(6) . ?
C4AA C1AA 1.405(5) . ?
C4AA H4AA 0.9300 . ?
C24 C2AA 1.392(6) . ?
C24 H24 0.9300 . ?
C1AA C8AA 1.370(5) . ?
C1AA H1AA 0.9300 . ?
C8AA H8AA 0.9300 . ?
C22 C2AA 1.364(5) . ?
C22 H22 0.9300 . ?
C29 C30 1.495(6) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C2AA H2AA 0.9300 . ?
C27 C28 1.458(8) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Zn1 O2 108.75(10) . 2_556 ?
O1 Zn1 N1 96.06(10) . . ?
O2 Zn1 N1 133.15(10) 2_556 . ?
O1 Zn1 N2 128.68(10) . 2_556 ?
O2 Zn1 N2 96.58(11) 2_556 2_556 ?
N1 Zn1 N2 97.81(11) . 2_556 ?
C0AA O1 Zn1 125.0(2) . . ?
C26 O2 Zn1 124.7(2) . 2_556 ?
C14 O4 C11 114.7(2) . . ?
C3AA O5 C29 117.9(3) . . ?
C25 O3 C27 116.7(3) . . ?
C20 N2 C17 120.0(3) . . ?
C20 N2 Zn1 120.7(2) . 2_556 ?
C17 N2 Zn1 118.5(2) . 2_556 ?
C7AA N1 C4BA 120.2(3) . . ?
C7AA N1 Zn1 120.4(2) . . ?
C4BA N1 Zn1 118.4(2) . . ?
C16 C17 C18 118.9(3) . . ?
C16 C17 N2 122.1(3) . . ?
C18 C17 N2 118.7(3) . . ?
O1 C0AA C9AA 124.7(3) . . ?
O1 C0AA C3AA 117.8(3) . . ?
C9AA C0AA C3AA 117.5(3) . . ?
C11 C0BA C13 118.8(3) . . ?
C11 C0BA H0BA 120.6 . . ?
C13 C0BA H0BA 120.6 . . ?
C14 C19 C18 119.5(3) . . ?
C14 C19 H19 120.3 . . ?
C18 C19 H19 120.3 . . ?
C13 C4BA C9 119.5(3) . . ?
C13 C4BA N1 118.3(3) . . ?
C9 C4BA N1 122.0(3) . . ?
C19 C18 C17 121.3(3) . . ?
C19 C18 H18 119.3 . . ?
C17 C18 H18 119.3 . . ?
N1 C7AA C9AA 127.2(3) . . ?
N1 C7AA H7AA 116.4 . . ?
C9AA C7AA H7AA 116.4 . . ?
C10 C11 C0BA 121.1(3) . . ?
C10 C11 O4 120.6(3) . . ?
C0BA C11 O4 118.4(3) . . ?
C10 C9 C4BA 119.7(3) . . ?
C10 C9 H9 120.2 . . ?
C4BA C9 H9 120.2 . . ?
C0AA C9AA C8AA 119.4(3) . . ?
C0AA C9AA C7AA 124.8(3) . . ?
C8AA C9AA C7AA 115.8(3) . . ?
N2 C20 C21 127.2(3) . . ?
N2 C20 H20 116.4 . . ?
C21 C20 H20 116.4 . . ?
C4BA C13 C0BA 120.9(3) . . ?
C4BA C13 H13 119.6 . . ?
C0BA C13 H13 119.6 . . ?
O2 C26 C21 125.5(3) . . ?
O2 C26 C25 117.7(3) . . ?
C21 C26 C25 116.8(3) . . ?
C17 C16 C15 119.9(3) . . ?
C17 C16 H16 120.0 . . ?
C15 C16 H16 120.0 . . ?
C19 C14 C15 120.1(3) . . ?
C19 C14 O4 119.1(3) . . ?
C15 C14 O4 120.8(3) . . ?
C26 C21 C22 120.0(3) . . ?
C26 C21 C20 125.1(3) . . ?
C22 C21 C20 114.9(3) . . ?
C4AA C3AA O5 124.8(3) . . ?
C4AA C3AA C0AA 121.9(3) . . ?
O5 C3AA C0AA 113.2(3) . . ?
C11 C10 C9 120.0(3) . . ?
C11 C10 H10 120.0 . . ?
C9 C10 H10 120.0 . . ?
C14 C15 C16 120.3(3) . . ?
C14 C15 H15 119.8 . . ?
C16 C15 H15 119.8 . . ?
C24 C25 O3 124.5(3) . . ?
C24 C25 C26 121.8(4) . . ?
O3 C25 C26 113.7(3) . . ?
C3AA C4AA C1AA 119.9(3) . . ?
C3AA C4AA H4AA 120.0 . . ?
C1AA C4AA H4AA 120.0 . . ?
C25 C24 C2AA 120.5(3) . . ?
C25 C24 H24 119.8 . . ?
C2AA C24 H24 119.8 . . ?
C4AA C1AA C8AA 119.8(3) . . ?
C4AA C1AA H1AA 120.1 . . ?
C8AA C1AA H1AA 120.1 . . ?
C1AA C8AA C9AA 121.4(3) . . ?
C1AA C8AA H8AA 119.3 . . ?
C9AA C8AA H8AA 119.3 . . ?
C2AA C22 C21 120.9(4) . . ?
C2AA C22 H22 119.5 . . ?
C21 C22 H22 119.5 . . ?
O5 C29 C30 105.2(3) . . ?
O5 C29 H29A 110.7 . . ?
C30 C29 H29A 110.7 . . ?
O5 C29 H29B 110.7 . . ?
C30 C29 H29B 110.7 . . ?
H29A C29 H29B 108.8 . . ?
C22 C2AA C24 119.9(4) . . ?
C22 C2AA H2AA 120.1 . . ?
C24 C2AA H2AA 120.1 . . ?
C28 C27 O3 107.4(4) . . ?
C28 C27 H27A 110.2 . . ?
O3 C27 H27A 110.2 . . ?
C28 C27 H27B 110.2 . . ?
O3 C27 H27B 110.2 . . ?
H27A C27 H27B 108.5 . . ?
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 . . ?
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 . . ?

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
C20 N2 C17 C16 29.8(5) . . . . ?
Zn1 N2 C17 C16 -140.4(3) 2_556 . . . ?
C20 N2 C17 C18 -155.9(3) . . . . ?
Zn1 N2 C17 C18 33.8(4) 2_556 . . . ?
Zn1 O1 C0AA C9AA 13.2(4) . . . . ?
Zn1 O1 C0AA C3AA -167.9(2) . . . . ?
C7AA N1 C4BA C13 -161.6(3) . . . . ?
Zn1 N1 C4BA C13 29.9(4) . . . . ?
C7AA N1 C4BA C9 23.8(5) . . . . ?
Zn1 N1 C4BA C9 -144.6(3) . . . . ?
C14 C19 C18 C17 -0.9(5) . . . . ?
C16 C17 C18 C19 1.4(5) . . . . ?
N2 C17 C18 C19 -173.1(3) . . . . ?
C4BA N1 C7AA C9AA -169.8(3) . . . . ?
Zn1 N1 C7AA C9AA -1.6(4) . . . . ?
C13 C0BA C11 C10 -0.7(5) . . . . ?
C13 C0BA C11 O4 179.1(3) . . . . ?
C14 O4 C11 C10 54.7(4) . . . . ?
C14 O4 C11 C0BA -125.1(3) . . . . ?
C13 C4BA C9 C10 -1.0(5) . . . . ?
N1 C4BA C9 C10 173.5(3) . . . . ?
O1 C0AA C9AA C8AA 179.0(3) . . . . ?
C3AA C0AA C9AA C8AA 0.1(4) . . . . ?
O1 C0AA C9AA C7AA -0.8(5) . . . . ?
C3AA C0AA C9AA C7AA -179.7(3) . . . . ?
N1 C7AA C9AA C0AA -5.4(5) . . . . ?
N1 C7AA C9AA C8AA 174.9(3) . . . . ?
C17 N2 C20 C21 -171.9(3) . . . . ?
Zn1 N2 C20 C21 -1.8(4) 2_556 . . . ?
C9 C4BA C13 C0BA 1.6(5) . . . . ?
N1 C4BA C13 C0BA -173.1(3) . . . . ?
C11 C0BA C13 C4BA -0.8(5) . . . . ?
Zn1 O2 C26 C21 0.7(5) 2_556 . . . ?
Zn1 O2 C26 C25 -179.1(2) 2_556 . . . ?
C18 C17 C16 C15 -0.6(5) . . . . ?
N2 C17 C16 C15 173.6(3) . . . . ?
C18 C19 C14 C15 -0.2(5) . . . . ?
C18 C19 C14 O4 -178.9(3) . . . . ?
C11 O4 C14 C19 -133.5(3) . . . . ?
C11 O4 C14 C15 47.9(4) . . . . ?
O2 C26 C21 C22 -177.8(3) . . . . ?
C25 C26 C21 C22 2.0(5) . . . . ?
O2 C26 C21 C20 3.4(5) . . . . ?
C25 C26 C21 C20 -176.7(3) . . . . ?
N2 C20 C21 C26 -2.7(5) . . . . ?
N2 C20 C21 C22 178.4(3) . . . . ?
C29 O5 C3AA C4AA 7.0(5) . . . . ?
C29 O5 C3AA C0AA -171.8(3) . . . . ?
O1 C0AA C3AA C4AA 179.9(3) . . . . ?
C9AA C0AA C3AA C4AA -1.2(5) . . . . ?
O1 C0AA C3AA O5 -1.3(4) . . . . ?
C9AA C0AA C3AA O5 177.7(3) . . . . ?
C0BA C11 C10 C9 1.3(5) . . . . ?
O4 C11 C10 C9 -178.4(3) . . . . ?
C4BA C9 C10 C11 -0.5(5) . . . . ?
C19 C14 C15 C16 0.9(5) . . . . ?
O4 C14 C15 C16 179.5(3) . . . . ?
C17 C16 C15 C14 -0.5(5) . . . . ?
C27 O3 C25 C24 6.8(5) . . . . ?
C27 O3 C25 C26 -172.2(3) . . . . ?
O2 C26 C25 C24 175.7(3) . . . . ?
C21 C26 C25 C24 -4.1(5) . . . . ?
O2 C26 C25 O3 -5.3(4) . . . . ?
C21 C26 C25 O3 174.9(3) . . . . ?
O5 C3AA C4AA C1AA -177.6(3) . . . . ?
C0AA C3AA C4AA C1AA 1.1(5) . . . . ?
O3 C25 C24 C2AA -175.9(3) . . . . ?
C26 C25 C24 C2AA 3.0(5) . . . . ?
C3AA C4AA C1AA C8AA 0.1(5) . . . . ?
C4AA C1AA C8AA C9AA -1.1(5) . . . . ?
C0AA C9AA C8AA C1AA 1.1(5) . . . . ?
C7AA C9AA C8AA C1AA -179.2(3) . . . . ?
C26 C21 C22 C2AA 1.0(5) . . . . ?
C20 C21 C22 C2AA 179.9(3) . . . . ?
C3AA O5 C29 C30 175.3(3) . . . . ?
C21 C22 C2AA C24 -2.2(5) . . . . ?
C25 C24 C2AA C22 0.2(5) . . . . ?
C25 O3 C27 C28 171.9(4) . . . . ?

_refine_diff_density_max         1.199
_refine_diff_density_min         -0.586
_refine_diff_density_rms         0.068

_shelxl_version_number           2014/6

