# Electronic Supplementary Material (ESI) for RSC Advances.
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1465150'
_audit_update_record             
;
2016-06-24 deposited with the CCDC.
2016-07-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/8
_shelx_SHELXL_version_number     2014/8
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C27 H26 Cd N2 O6'
_chemical_formula_weight         586.90

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'
Cd Cd -0.8075 1.2024 '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                   10.915(7)
_cell_length_b                   9.528(6)
_cell_length_c                   24.559(15)
_cell_angle_alpha                90
_cell_angle_beta                 101.895(11)
_cell_angle_gamma                90
_cell_volume                     2499(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    3456
_cell_measurement_theta_min      1.69
_cell_measurement_theta_max      27.61

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.560
_exptl_crystal_F_000             1192
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    0.919
_shelx_estimated_absorpt_T_min   0.914
_shelx_estimated_absorpt_T_max   0.930
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_correction_T_min  0.9137
_exptl_absorpt_correction_T_max  0.9301
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            5758
_diffrn_reflns_av_unetI/netI     0.0952
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         1.695
_diffrn_reflns_theta_max         27.614
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             5758
_reflns_number_gt                4156
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2014/8 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
;
 Refined as a 2-component twin. 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0672P)²+12.2636P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5758
_refine_ls_number_parameters     338
_refine_ls_number_restraints     19
_refine_ls_R_factor_all          0.0966
_refine_ls_R_factor_gt           0.0663
_refine_ls_wR_factor_ref         0.1744
_refine_ls_wR_factor_gt          0.1575
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_restrained_S_all      1.044
_refine_ls_shift/su_max          0.037
_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
C1 C 0.0725(6) 0.5237(6) 0.3818(3) 0.0135(13) Uani 1 1 d . . . . .
C2 C 0.0513(6) 0.6580(7) 0.3486(3) 0.0140(13) Uani 1 1 d . . . . .
C3 C -0.0565(7) 0.6628(8) 0.3072(3) 0.0199(14) Uani 1 1 d . . . . .
H3 H -0.1087 0.5823 0.3000 0.024 Uiso 1 1 calc R U . . .
C4 C -0.0887(7) 0.7843(8) 0.2763(3) 0.0242(16) Uani 1 1 d . . . . .
H4 H -0.1634 0.7874 0.2485 0.029 Uiso 1 1 calc R U . . .
C5 C -0.0117(7) 0.9002(7) 0.2863(3) 0.0233(16) Uani 1 1 d . . . . .
H5 H -0.0332 0.9830 0.2648 0.028 Uiso 1 1 calc R U . . .
C6 C 0.0965(7) 0.8972(7) 0.3272(3) 0.0190(14) Uani 1 1 d . . . . .
H6 H 0.1488 0.9778 0.3334 0.023 Uiso 1 1 calc R U . . .
C7 C 0.1298(6) 0.7767(7) 0.3595(3) 0.0148(12) Uani 1 1 d . . . . .
C8 C 0.2450(6) 0.7745(7) 0.4038(3) 0.0153(13) Uani 1 1 d . . . . .
C9 C 0.2773(6) 0.8841(7) 0.4423(3) 0.0161(13) Uani 1 1 d . . . . .
C10 C 0.3839(7) 0.8760(7) 0.4841(3) 0.0209(15) Uani 1 1 d . . . . .
H10 H 0.4035 0.9508 0.5100 0.025 Uiso 1 1 calc R U . . .
C11 C 0.4628(7) 0.7595(8) 0.4886(3) 0.0263(16) Uani 1 1 d . . . . .
H11 H 0.5350 0.7541 0.5178 0.032 Uiso 1 1 calc R U . . .
C12 C 0.4346(7) 0.6519(7) 0.4502(3) 0.0248(16) Uani 1 1 d . . . . .
H12 H 0.4888 0.5732 0.4522 0.030 Uiso 1 1 calc R U . . .
C13 C 0.3271(6) 0.6589(7) 0.4085(3) 0.0177(14) Uani 1 1 d . . . . .
H13 H 0.3085 0.5840 0.3826 0.021 Uiso 1 1 calc R U . . .
C14 C 0.1977(6) 1.0127(7) 0.4422(3) 0.0134(13) Uani 1 1 d . . . . .
C15 C 0.2454(7) 0.2632(7) 0.5654(3) 0.0236(16) Uani 1 1 d . . . . .
H15 H 0.2228 0.1679 0.5578 0.028 Uiso 1 1 calc R U . . .
C16 C 0.3027(8) 0.2990(8) 0.6198(3) 0.0263(17) Uani 1 1 d . . . . .
H16 H 0.3185 0.2293 0.6481 0.032 Uiso 1 1 calc R U . . .
C17 C 0.3365(7) 0.4376(7) 0.6321(3) 0.0224(16) Uani 1 1 d . . . . .
C18 C 0.3109(6) 0.5327(7) 0.5890(3) 0.0213(15) Uani 1 1 d . . . . .
H18 H 0.3329 0.6286 0.5955 0.026 Uiso 1 1 calc R U . . .
C19 C 0.2526(6) 0.4888(7) 0.5357(3) 0.0179(14) Uani 1 1 d . . . . .
H19 H 0.2349 0.5565 0.5067 0.022 Uiso 1 1 calc R U . . .
C20 C 0.3957(8) 0.4840(9) 0.6904(3) 0.033(2) Uani 1 1 d . . . . .
H20A H 0.3336 0.4719 0.7143 0.040 Uiso 1 1 calc R U . . .
H20B H 0.4149 0.5854 0.6895 0.040 Uiso 1 1 calc R U . . .
C21 C 0.5148(7) 0.4068(7) 0.7172(3) 0.0220(15) Uani 1 1 d . U . . .
H21A H 0.4985 0.3045 0.7163 0.026 Uiso 1 1 calc R U . . .
H21B H 0.5805 0.4251 0.6957 0.026 Uiso 1 1 calc R U . . .
C22 C 0.5599(9) 0.4530(11) 0.7759(4) 0.045(2) Uani 1 1 d . U . . .
H22A H 0.4937 0.4295 0.7965 0.054 Uiso 1 1 calc R U . . .
H22B H 0.5666 0.5566 0.7756 0.054 Uiso 1 1 calc R U . . .
C23 C 0.6813(7) 0.3973(7) 0.8090(3) 0.0223(16) Uani 1 1 d . . . . .
C24 C 0.7661(8) 0.3186(8) 0.7883(3) 0.0262(17) Uani 1 1 d . . . . .
H24 H 0.7512 0.2969 0.7497 0.031 Uiso 1 1 calc R U . . .
C25 C 0.8747(6) 0.2702(7) 0.8239(3) 0.0177(14) Uani 1 1 d . . . . .
H25 H 0.9293 0.2116 0.8084 0.021 Uiso 1 1 calc R U . . .
C26 C 0.8204(7) 0.3793(8) 0.8976(3) 0.0250(17) Uani 1 1 d . . . . .
H26 H 0.8381 0.4027 0.9360 0.030 Uiso 1 1 calc R U . . .
C27 C 0.7105(7) 0.4259(7) 0.8653(3) 0.0199(15) Uani 1 1 d . . . . .
H27 H 0.6537 0.4784 0.8818 0.024 Uiso 1 1 calc R U . . .
Cd1 Cd 0.08201(5) 0.27658(5) 0.44139(2) 0.01231(14) Uani 1 1 d . . . . .
N1 N 0.2204(5) 0.3542(6) 0.5237(2) 0.0171(12) Uani 1 1 d . . . . .
N2 N 0.9068(5) 0.2999(5) 0.8772(2) 0.0127(11) Uani 1 1 d . U . . .
O1 O 0.1170(5) 0.4185(5) 0.36155(19) 0.0184(10) Uani 1 1 d . . . . .
O2 O 0.0384(5) 0.5199(5) 0.42743(18) 0.0168(10) Uani 1 1 d . . . . .
O3 O 0.0967(5) 1.0044(5) 0.4591(2) 0.0208(11) Uani 1 1 d . . . . .
O4 O 0.2394(5) 1.1276(5) 0.4270(2) 0.0208(11) Uani 1 1 d . . . . .
O5 O -0.0420(5) 0.2542(5) 0.50546(19) 0.0180(10) Uani 1 1 d D . . . .
H5A H -0.022(8) 0.313(5) 0.532(2) 0.027 Uiso 1 1 d D U . . .
H5B H -0.054(8) 0.175(3) 0.519(2) 0.027 Uiso 1 1 d D U . . .
O6 O 0.6550(6) 0.7817(8) 0.1550(3) 0.0458(16) Uani 1 1 d D . . . .
H6A H 0.719(6) 0.834(9) 0.164(4) 0.069 Uiso 1 1 d D U . . .
H6B H 0.668(9) 0.721(9) 0.131(4) 0.069 Uiso 1 1 d D U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O2 1.252(8) . ?
C1 O1 1.260(8) . ?
C1 C2 1.509(9) . ?
C2 C3 1.388(9) . ?
C2 C7 1.411(9) . ?
C3 C4 1.389(10) . ?
C3 H3 0.9500 . ?
C4 C5 1.379(11) . ?
C4 H4 0.9500 . ?
C5 C6 1.384(10) . ?
C5 H5 0.9500 . ?
C6 C7 1.402(9) . ?
C6 H6 0.9500 . ?
C7 C8 1.483(9) . ?
C8 C9 1.403(9) . ?
C8 C13 1.409(9) . ?
C9 C10 1.386(10) . ?
C9 C14 1.502(9) . ?
C10 C11 1.395(10) . ?
C10 H10 0.9500 . ?
C11 C12 1.385(11) . ?
C11 H11 0.9500 . ?
C12 C13 1.391(10) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 O3 1.259(8) . ?
C14 O4 1.270(8) . ?
C15 N1 1.327(8) . ?
C15 C16 1.396(10) . ?
C15 H15 0.9500 . ?
C16 C17 1.387(10) . ?
C16 H16 0.9500 . ?
C17 C18 1.379(10) . ?
C17 C20 1.510(10) . ?
C18 C19 1.397(10) . ?
C18 H18 0.9500 . ?
C19 N1 1.346(9) . ?
C19 H19 0.9500 . ?
C20 C21 1.520(10) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.491(11) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.502(12) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.369(11) . ?
C23 C27 1.380(9) . ?
C24 C25 1.398(9) . ?
C24 H24 0.9500 . ?
C25 N2 1.315(8) . ?
C25 H25 0.9500 . ?
C26 C27 1.368(10) . ?
C26 N2 1.381(9) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
Cd1 O5 2.287(5) . ?
Cd1 O4 2.311(5) 1_545 ?
Cd1 N2 2.331(5) 4_465 ?
Cd1 O2 2.377(5) . ?
Cd1 N1 2.379(6) . ?
Cd1 O1 2.475(5) . ?
Cd1 O3 2.629(5) 1_545 ?
N2 Cd1 2.331(5) 4_666 ?
O3 Cd1 2.629(5) 1_565 ?
O4 Cd1 2.311(5) 1_565 ?
O5 H5A 0.85(2) . ?
O5 H5B 0.85(2) . ?
O6 H6A 0.85(2) . ?
O6 H6B 0.86(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
O2 C1 O1 122.7(6) . . ?
O2 C1 C2 117.8(6) . . ?
O1 C1 C2 119.4(6) . . ?
C3 C2 C7 120.2(6) . . ?
C3 C2 C1 115.8(6) . . ?
C7 C2 C1 123.9(6) . . ?
C2 C3 C4 120.6(7) . . ?
C2 C3 H3 119.7 . . ?
C4 C3 H3 119.7 . . ?
C5 C4 C3 119.6(7) . . ?
C5 C4 H4 120.2 . . ?
C3 C4 H4 120.2 . . ?
C4 C5 C6 120.6(7) . . ?
C4 C5 H5 119.7 . . ?
C6 C5 H5 119.7 . . ?
C5 C6 C7 120.8(7) . . ?
C5 C6 H6 119.6 . . ?
C7 C6 H6 119.6 . . ?
C6 C7 C2 118.2(6) . . ?
C6 C7 C8 120.6(6) . . ?
C2 C7 C8 121.2(6) . . ?
C9 C8 C13 117.3(6) . . ?
C9 C8 C7 122.7(6) . . ?
C13 C8 C7 119.9(6) . . ?
C10 C9 C8 120.9(6) . . ?
C10 C9 C14 116.3(6) . . ?
C8 C9 C14 122.7(6) . . ?
C9 C10 C11 120.9(7) . . ?
C9 C10 H10 119.5 . . ?
C11 C10 H10 119.5 . . ?
C12 C11 C10 119.1(7) . . ?
C12 C11 H11 120.4 . . ?
C10 C11 H11 120.4 . . ?
C11 C12 C13 120.1(7) . . ?
C11 C12 H12 119.9 . . ?
C13 C12 H12 119.9 . . ?
C12 C13 C8 121.6(7) . . ?
C12 C13 H13 119.2 . . ?
C8 C13 H13 119.2 . . ?
O3 C14 O4 122.9(6) . . ?
O3 C14 C9 119.6(6) . . ?
O4 C14 C9 117.4(6) . . ?
N1 C15 C16 124.1(7) . . ?
N1 C15 H15 118.0 . . ?
C16 C15 H15 118.0 . . ?
C17 C16 C15 119.1(7) . . ?
C17 C16 H16 120.4 . . ?
C15 C16 H16 120.4 . . ?
C18 C17 C16 117.1(6) . . ?
C18 C17 C20 121.0(7) . . ?
C16 C17 C20 121.8(7) . . ?
C17 C18 C19 120.3(6) . . ?
C17 C18 H18 119.9 . . ?
C19 C18 H18 119.9 . . ?
N1 C19 C18 122.5(6) . . ?
N1 C19 H19 118.7 . . ?
C18 C19 H19 118.7 . . ?
C17 C20 C21 115.4(6) . . ?
C17 C20 H20A 108.4 . . ?
C21 C20 H20A 108.4 . . ?
C17 C20 H20B 108.4 . . ?
C21 C20 H20B 108.4 . . ?
H20A C20 H20B 107.5 . . ?
C22 C21 C20 111.0(7) . . ?
C22 C21 H21A 109.4 . . ?
C20 C21 H21A 109.4 . . ?
C22 C21 H21B 109.4 . . ?
C20 C21 H21B 109.4 . . ?
H21A C21 H21B 108.0 . . ?
C21 C22 C23 120.0(8) . . ?
C21 C22 H22A 107.3 . . ?
C23 C22 H22A 107.3 . . ?
C21 C22 H22B 107.3 . . ?
C23 C22 H22B 107.3 . . ?
H22A C22 H22B 106.9 . . ?
C24 C23 C27 116.6(7) . . ?
C24 C23 C22 125.4(7) . . ?
C27 C23 C22 118.0(7) . . ?
C23 C24 C25 119.9(7) . . ?
C23 C24 H24 120.0 . . ?
C25 C24 H24 120.0 . . ?
N2 C25 C24 124.7(7) . . ?
N2 C25 H25 117.7 . . ?
C24 C25 H25 117.7 . . ?
C27 C26 N2 123.4(7) . . ?
C27 C26 H26 118.3 . . ?
N2 C26 H26 118.3 . . ?
C26 C27 C23 120.7(7) . . ?
C26 C27 H27 119.7 . . ?
C23 C27 H27 119.7 . . ?
O5 Cd1 O4 127.71(17) . 1_545 ?
O5 Cd1 N2 85.23(18) . 4_465 ?
O4 Cd1 N2 103.70(18) 1_545 4_465 ?
O5 Cd1 O2 93.51(16) . . ?
O4 Cd1 O2 135.23(17) 1_545 . ?
N2 Cd1 O2 95.47(17) 4_465 . ?
O5 Cd1 N1 78.84(19) . . ?
O4 Cd1 N1 87.66(19) 1_545 . ?
N2 Cd1 N1 163.97(19) 4_465 . ?
O2 Cd1 N1 83.83(17) . . ?
O5 Cd1 O1 143.70(16) . . ?
O4 Cd1 O1 88.47(16) 1_545 . ?
N2 Cd1 O1 82.76(18) 4_465 . ?
O2 Cd1 O1 53.99(15) . . ?
N1 Cd1 O1 109.19(18) . . ?
O5 Cd1 O3 79.52(16) . 1_545 ?
O4 Cd1 O3 52.97(16) 1_545 1_545 ?
N2 Cd1 O3 79.47(17) 4_465 1_545 ?
O2 Cd1 O3 171.64(16) . 1_545 ?
N1 Cd1 O3 99.18(17) . 1_545 ?
O1 Cd1 O3 131.00(15) . 1_545 ?
C15 N1 C19 116.8(6) . . ?
C15 N1 Cd1 116.5(5) . . ?
C19 N1 Cd1 125.0(4) . . ?
C25 N2 C26 114.7(6) . . ?
C25 N2 Cd1 128.3(5) . 4_666 ?
C26 N2 Cd1 116.9(4) . 4_666 ?
C1 O1 Cd1 89.2(4) . . ?
C1 O2 Cd1 94.0(4) . . ?
C14 O3 Cd1 84.8(4) . 1_565 ?
C14 O4 Cd1 99.3(4) . 1_565 ?
Cd1 O5 H5A 112(5) . . ?
Cd1 O5 H5B 121(5) . . ?
H5A O5 H5B 109(3) . . ?
H6A O6 H6B 109(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 C1 C2 C3 -96.5(7) . . . . ?
O1 C1 C2 C3 79.8(8) . . . . ?
O2 C1 C2 C7 80.1(8) . . . . ?
O1 C1 C2 C7 -103.6(7) . . . . ?
C7 C2 C3 C4 -0.4(10) . . . . ?
C1 C2 C3 C4 176.4(6) . . . . ?
C2 C3 C4 C5 1.1(11) . . . . ?
C3 C4 C5 C6 -0.8(11) . . . . ?
C4 C5 C6 C7 -0.3(11) . . . . ?
C5 C6 C7 C2 1.1(10) . . . . ?
C5 C6 C7 C8 -179.2(6) . . . . ?
C3 C2 C7 C6 -0.7(10) . . . . ?
C1 C2 C7 C6 -177.2(6) . . . . ?
C3 C2 C7 C8 179.5(6) . . . . ?
C1 C2 C7 C8 3.1(10) . . . . ?
C6 C7 C8 C9 46.0(9) . . . . ?
C2 C7 C8 C9 -134.3(7) . . . . ?
C6 C7 C8 C13 -134.1(7) . . . . ?
C2 C7 C8 C13 45.6(9) . . . . ?
C13 C8 C9 C10 -1.9(10) . . . . ?
C7 C8 C9 C10 178.0(6) . . . . ?
C13 C8 C9 C14 -179.5(6) . . . . ?
C7 C8 C9 C14 0.4(10) . . . . ?
C8 C9 C10 C11 0.8(11) . . . . ?
C14 C9 C10 C11 178.6(7) . . . . ?
C9 C10 C11 C12 1.0(11) . . . . ?
C10 C11 C12 C13 -1.7(11) . . . . ?
C11 C12 C13 C8 0.5(11) . . . . ?
C9 C8 C13 C12 1.3(10) . . . . ?
C7 C8 C13 C12 -178.7(6) . . . . ?
C10 C9 C14 O3 -104.2(8) . . . . ?
C8 C9 C14 O3 73.5(9) . . . . ?
C10 C9 C14 O4 72.7(8) . . . . ?
C8 C9 C14 O4 -109.6(7) . . . . ?
N1 C15 C16 C17 0.1(13) . . . . ?
C15 C16 C17 C18 -0.1(12) . . . . ?
C15 C16 C17 C20 178.3(8) . . . . ?
C16 C17 C18 C19 0.4(11) . . . . ?
C20 C17 C18 C19 -178.0(7) . . . . ?
C17 C18 C19 N1 -0.8(11) . . . . ?
C18 C17 C20 C21 -125.5(8) . . . . ?
C16 C17 C20 C21 56.1(11) . . . . ?
C17 C20 C21 C22 -175.7(8) . . . . ?
C20 C21 C22 C23 -175.8(8) . . . . ?
C21 C22 C23 C24 8.8(14) . . . . ?
C21 C22 C23 C27 -170.5(8) . . . . ?
C27 C23 C24 C25 0.8(11) . . . . ?
C22 C23 C24 C25 -178.5(8) . . . . ?
C23 C24 C25 N2 -3.3(12) . . . . ?
N2 C26 C27 C23 -1.4(12) . . . . ?
C24 C23 C27 C26 1.4(11) . . . . ?
C22 C23 C27 C26 -179.3(8) . . . . ?
C16 C15 N1 C19 -0.4(12) . . . . ?
C16 C15 N1 Cd1 -166.4(7) . . . . ?
C18 C19 N1 C15 0.7(10) . . . . ?
C18 C19 N1 Cd1 165.4(5) . . . . ?
C24 C25 N2 C26 3.3(10) . . . . ?
C24 C25 N2 Cd1 178.7(5) . . . 4_666 ?
C27 C26 N2 C25 -0.9(10) . . . . ?
C27 C26 N2 Cd1 -176.9(6) . . . 4_666 ?
O2 C1 O1 Cd1 2.7(6) . . . . ?
C2 C1 O1 Cd1 -173.4(5) . . . . ?
O1 C1 O2 Cd1 -2.8(7) . . . . ?
C2 C1 O2 Cd1 173.4(5) . . . . ?
O4 C14 O3 Cd1 0.1(6) . . . 1_565 ?
C9 C14 O3 Cd1 176.8(6) . . . 1_565 ?
O3 C14 O4 Cd1 -0.1(7) . . . 1_565 ?
C9 C14 O4 Cd1 -176.9(5) . . . 1_565 ?

_refine_diff_density_max         2.811
_refine_diff_density_min         -1.976
_refine_diff_density_rms         0.212

####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 1465151'
_audit_update_record             
;
2016-06-24 deposited with the CCDC.
2016-07-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/8
_shelx_SHELXL_version_number     2014/8
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C82 H60 Cd4 N4 O20'
_chemical_formula_weight         1870.94

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'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_H-M_alt        'C 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'

_cell_length_a                   28.491(19)
_cell_length_b                   13.162(9)
_cell_length_c                   21.213(14)
_cell_angle_alpha                90
_cell_angle_beta                 102.974(11)
_cell_angle_gamma                90
_cell_volume                     7752(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    8623
_cell_measurement_theta_min      1.71
_cell_measurement_theta_max      25.25

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.603
_exptl_crystal_F_000             3728
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    1.157
_shelx_estimated_absorpt_T_min   0.793
_shelx_estimated_absorpt_T_max   0.893
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_correction_T_min  0.7931
_exptl_absorpt_correction_T_max  0.8930
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            21064
_diffrn_reflns_av_unetI/netI     0.1044
_diffrn_reflns_av_R_equivalents  0.0454
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.712
_diffrn_reflns_theta_max         25.249
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             13360
_reflns_number_gt                7450
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.999
_reflns_Friedel_fraction_max     1.000
_reflns_Friedel_fraction_full    1.000

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

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2014/8 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
;
 Refined as a 2-component inversion twin.
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0568P)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_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.61(5)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         13360
_refine_ls_number_parameters     968
_refine_ls_number_restraints     513
_refine_ls_R_factor_all          0.1242
_refine_ls_R_factor_gt           0.0605
_refine_ls_wR_factor_ref         0.1484
_refine_ls_wR_factor_gt          0.1221
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_restrained_S_all      1.041
_refine_ls_shift/su_max          0.010
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C13 C 0.9832(3) 0.4846(7) 0.2944(3) 0.067(3) Uani 1 1 d GU . .
C8 C 0.9499(3) 0.5613(7) 0.2959(4) 0.097(4) Uani 1 1 d GDU . .
C9 C 0.9403(4) 0.5915(8) 0.3545(5) 0.153(7) Uani 1 1 d GDU . .
H9 H 0.9181 0.6429 0.3555 0.183 Uiso 1 1 calc R . .
C10 C 0.9640(4) 0.5450(9) 0.4116(4) 0.129(6) Uani 1 1 d GU . .
H10 H 0.9576 0.5653 0.4509 0.155 Uiso 1 1 calc R . .
C11 C 0.9973(4) 0.4683(8) 0.4102(3) 0.105(4) Uani 1 1 d GU . .
H11 H 1.0131 0.4372 0.4484 0.126 Uiso 1 1 calc R . .
C12 C 1.0069(3) 0.4381(6) 0.3516(4) 0.083(4) Uani 1 1 d GU . .
H12 H 1.0291 0.3868 0.3506 0.099 Uiso 1 1 calc R . .
N4 N 0.9033(3) -0.4169(6) 0.0615(3) 0.081(3) Uani 1 1 d G . .
C80 C 0.9511(2) -0.3858(7) 0.0717(3) 0.090(4) Uani 1 1 d GU . .
H80 H 0.9740 -0.4128 0.1059 0.108 Uiso 1 1 calc R . .
C79 C 0.9646(2) -0.3142(7) 0.0309(4) 0.090(4) Uani 1 1 d GU . .
H79 H 0.9965 -0.2934 0.0378 0.108 Uiso 1 1 calc R . .
C78 C 0.9303(3) -0.2738(8) -0.0201(4) 0.114(5) Uani 1 1 d GDU . .
C82 C 0.8826(3) -0.3050(9) -0.0303(4) 0.144(6) Uani 1 1 d GU . .
H82 H 0.8597 -0.2780 -0.0645 0.173 Uiso 1 1 calc R . .
C81 C 0.8691(2) -0.3765(8) 0.0104(4) 0.129(6) Uani 1 1 d GU . .
H81 H 0.8372 -0.3974 0.0036 0.155 Uiso 1 1 calc R . .
C1 C 0.8473(5) 0.7114(13) 0.1654(6) 0.080(4) Uani 1 1 d U . .
C2 C 0.8930(5) 0.7631(11) 0.2010(6) 0.078(4) Uani 1 1 d U . .
C3 C 0.8978(6) 0.8681(13) 0.1948(7) 0.102(4) Uani 1 1 d U . .
H3 H 0.8722 0.9048 0.1703 0.123 Uiso 1 1 calc R . .
C4 C 0.9388(7) 0.9184(14) 0.2236(9) 0.129(6) Uani 1 1 d U . .
H4 H 0.9412 0.9884 0.2196 0.155 Uiso 1 1 calc R . .
C5 C 0.9765(6) 0.8629(15) 0.2585(8) 0.113(5) Uani 1 1 d U . .
H5 H 1.0046 0.8963 0.2788 0.135 Uiso 1 1 calc R . .
C6 C 0.9739(6) 0.7607(14) 0.2645(7) 0.111(5) Uani 1 1 d U . .
H6 H 1.0000 0.7240 0.2879 0.133 Uiso 1 1 calc R . .
C7 C 0.9314(5) 0.7119(13) 0.2350(6) 0.091(4) Uani 1 1 d U . .
C14 C 0.9937(4) 0.4480(10) 0.2336(5) 0.069(3) Uani 1 1 d U . .
C15 C 0.7634(5) 0.4244(11) 0.0766(5) 0.072(3) Uani 1 1 d U . .
C16 C 0.7680(4) 0.3071(10) 0.0769(6) 0.073(3) Uani 1 1 d U . .
C17 C 0.7448(5) 0.2571(12) 0.1185(7) 0.102(4) Uani 1 1 d U . .
H17 H 0.7262 0.2921 0.1423 0.123 Uiso 1 1 calc R . .
C18 C 0.7504(6) 0.1500(14) 0.1234(8) 0.114(5) Uani 1 1 d U . .
H18 H 0.7361 0.1131 0.1514 0.136 Uiso 1 1 calc R . .
C19 C 0.7773(6) 0.1016(13) 0.0862(8) 0.109(5) Uani 1 1 d U . .
H19 H 0.7815 0.0317 0.0909 0.131 Uiso 1 1 calc R . .
C20 C 0.7982(5) 0.1501(11) 0.0429(7) 0.091(4) Uani 1 1 d U . .
H20 H 0.8161 0.1158 0.0179 0.109 Uiso 1 1 calc R . .
C21 C 0.7910(5) 0.2527(11) 0.0386(6) 0.079(4) Uani 1 1 d U . .
C22 C 0.8375(5) 0.2586(11) -0.0432(6) 0.087(4) Uani 1 1 d U . .
C23 C 0.8137(6) 0.2190(11) -0.1028(7) 0.103(4) Uani 1 1 d U . .
H23 H 0.7803 0.2224 -0.1167 0.124 Uiso 1 1 calc R . .
C24 C 0.8414(6) 0.1755(13) -0.1396(8) 0.117(5) Uani 1 1 d U . .
H24 H 0.8266 0.1532 -0.1809 0.141 Uiso 1 1 calc R . .
C25 C 0.8887(7) 0.1631(14) -0.1194(9) 0.133(6) Uani 1 1 d U . .
H25 H 0.9061 0.1270 -0.1442 0.160 Uiso 1 1 calc R . .
C26 C 0.9115(6) 0.2049(12) -0.0610(6) 0.103(4) Uani 1 1 d U . .
H26 H 0.9447 0.1982 -0.0468 0.124 Uiso 1 1 calc R . .
C27 C 0.8857(5) 0.2565(10) -0.0232(6) 0.080(3) Uani 1 1 d U . .
C28 C 0.9137(5) 0.3083(11) 0.0366(6) 0.073(3) Uani 1 1 d U . .
C29 C 0.8775(6) 0.2853(14) 0.2237(7) 0.102(5) Uani 1 1 d U . .
H29 H 0.9010 0.2624 0.2030 0.122 Uiso 1 1 calc R . .
C30 C 0.8605(6) 0.2186(13) 0.2637(8) 0.109(5) Uani 1 1 d U . .
H30 H 0.8716 0.1521 0.2693 0.130 Uiso 1 1 calc R . .
C31 C 0.8257(6) 0.2550(14) 0.2956(7) 0.106(5) Uani 1 1 d U . .
C32 C 0.8074(6) 0.3482(14) 0.2859(7) 0.108(5) Uani 1 1 d U . .
H32 H 0.7824 0.3695 0.3044 0.130 Uiso 1 1 calc R . .
C33 C 0.8282(5) 0.4149(12) 0.2450(6) 0.092(4) Uani 1 1 d U . .
H33 H 0.8181 0.4823 0.2405 0.111 Uiso 1 1 calc R . .
C34 C 0.8066(6) 0.1833(13) 0.3384(8) 0.136(6) Uani 1 1 d DU . .
H34A H 0.8323 0.1406 0.3622 0.163 Uiso 1 1 calc R . .
H34B H 0.7927 0.2207 0.3691 0.163 Uiso 1 1 calc R . .
C35 C 0.7692(7) 0.1200(14) 0.2958(9) 0.143(6) Uani 1 1 d DU . .
H35A H 0.7828 0.0912 0.2619 0.172 Uiso 1 1 calc R . .
H35B H 0.7428 0.1639 0.2754 0.172 Uiso 1 1 calc R . .
C36 C 0.7486(6) 0.0325(12) 0.3303(7) 0.114(5) Uani 1 1 d U . .
H36A H 0.7746 -0.0056 0.3576 0.136 Uiso 1 1 calc R . .
H36B H 0.7281 0.0594 0.3571 0.136 Uiso 1 1 calc R . .
C37 C 0.7203(5) -0.0342(11) 0.2785(6) 0.088(4) Uani 1 1 d U . .
C38 C 0.7407(5) -0.0708(11) 0.2291(6) 0.089(4) Uani 1 1 d U . .
H38 H 0.7726 -0.0559 0.2289 0.107 Uiso 1 1 calc R . .
C39 C 0.7138(5) -0.1284(10) 0.1811(6) 0.081(4) Uani 1 1 d U . .
H39 H 0.7275 -0.1490 0.1473 0.097 Uiso 1 1 calc R . .
C40 C 0.6502(5) -0.1281(11) 0.2285(7) 0.095(4) Uani 1 1 d U . .
H40 H 0.6196 -0.1511 0.2300 0.114 Uiso 1 1 calc R . .
C41 C 0.6734(5) -0.0657(12) 0.2774(7) 0.098(4) Uani 1 1 d U . .
H41 H 0.6581 -0.0446 0.3094 0.117 Uiso 1 1 calc R . .
C42 C 1.0323(5) 0.1589(10) 0.1595(5) 0.067(3) Uani 1 1 d U . .
C43 C 1.0486(4) 0.0566(10) 0.1681(5) 0.068(3) Uani 1 1 d U . .
C44 C 1.0233(6) -0.0258(12) 0.1299(7) 0.100(4) Uani 1 1 d U . .
H44 H 0.9951 -0.0108 0.0997 0.120 Uiso 1 1 calc R . .
C45 C 1.0377(7) -0.1192(14) 0.1354(8) 0.120(5) Uani 1 1 d U . .
H45 H 1.0189 -0.1700 0.1117 0.144 Uiso 1 1 calc R . .
C46 C 1.0814(7) -0.1434(14) 0.1769(8) 0.123(5) Uani 1 1 d U . .
H46 H 1.0929 -0.2097 0.1781 0.147 Uiso 1 1 calc R . .
C47 C 1.1090(6) -0.0678(12) 0.2180(7) 0.104(5) Uani 1 1 d U . .
H47 H 1.1381 -0.0829 0.2462 0.125 Uiso 1 1 calc R . .
C48 C 1.0899(5) 0.0278(10) 0.2129(5) 0.071(3) Uani 1 1 d U . .
C49 C 1.1543(4) 0.0825(9) 0.2953(5) 0.071(3) Uani 1 1 d U . .
C50 C 1.1516(5) 0.0617(10) 0.3578(6) 0.082(4) Uani 1 1 d U . .
H50 H 1.1217 0.0574 0.3684 0.098 Uiso 1 1 calc R . .
C51 C 1.1923(6) 0.0475(12) 0.4042(7) 0.109(5) Uani 1 1 d U . .
H51 H 1.1901 0.0378 0.4469 0.131 Uiso 1 1 calc R . .
C52 C 1.2367(5) 0.0471(11) 0.3893(6) 0.093(4) Uani 1 1 d U . .
H52 H 1.2644 0.0319 0.4204 0.111 Uiso 1 1 calc R . .
C53 C 1.2388(5) 0.0704(11) 0.3256(5) 0.093(4) Uani 1 1 d U . .
H53 H 1.2689 0.0767 0.3157 0.111 Uiso 1 1 calc R . .
C54 C 1.1985(4) 0.0844(9) 0.2771(5) 0.066(3) Uani 1 1 d U . .
C55 C 1.2034(5) 0.1042(10) 0.2096(6) 0.072(3) Uani 1 1 d U . .
C56 C 1.0782(5) 0.4612(13) 0.0688(6) 0.079(4) Uani 1 1 d U . .
C57 C 1.1098(4) 0.5344(9) 0.0437(6) 0.066(3) Uani 1 1 d U . .
C58 C 1.1058(5) 0.6356(12) 0.0549(7) 0.097(4) Uani 1 1 d U . .
H58 H 1.0858 0.6583 0.0810 0.116 Uiso 1 1 calc R . .
C59 C 1.1315(7) 0.7031(14) 0.0273(8) 0.118(5) Uani 1 1 d U . .
H59 H 1.1282 0.7721 0.0347 0.142 Uiso 1 1 calc R . .
C60 C 1.1606(6) 0.6749(15) -0.0092(9) 0.117(5) Uani 1 1 d U . .
H60 H 1.1768 0.7235 -0.0279 0.140 Uiso 1 1 calc R . .
C61 C 1.1670(5) 0.5747(14) -0.0196(7) 0.099(4) Uani 1 1 d U . .
H61 H 1.1876 0.5535 -0.0453 0.119 Uiso 1 1 calc R . .
C62 C 1.1421(5) 0.5050(11) 0.0090(7) 0.088(4) Uani 1 1 d U . .
C63 C 1.1482(4) 0.3570(10) -0.0537(5) 0.072(3) Uani 1 1 d U . .
C64 C 1.1151(5) 0.3947(11) -0.1067(7) 0.096(4) Uani 1 1 d U . .
H64 H 1.0963 0.4508 -0.1022 0.116 Uiso 1 1 calc R . .
C65 C 1.1105(7) 0.3493(15) -0.1652(9) 0.143(6) Uani 1 1 d U . .
H65 H 1.0853 0.3678 -0.1992 0.171 Uiso 1 1 calc R . .
C66 C 1.1449(8) 0.2711(17) -0.1758(10) 0.160(7) Uani 1 1 d U . .
H66 H 1.1480 0.2505 -0.2166 0.192 Uiso 1 1 calc R . .
C67 C 1.1727(7) 0.2306(13) -0.1182(8) 0.130(6) Uani 1 1 d U . .
H67 H 1.1907 0.1724 -0.1206 0.156 Uiso 1 1 calc R . .
C68 C 1.1747(4) 0.2739(9) -0.0568(5) 0.069(3) Uani 1 1 d U . .
C69 C 1.2070(5) 0.2261(10) 0.0002(6) 0.069(3) Uani 1 1 d U . .
C70 C 1.0530(5) 0.1578(11) -0.0219(6) 0.094(4) Uani 1 1 d U . .
H70 H 1.0445 0.2262 -0.0245 0.112 Uiso 1 1 calc R . .
C71 C 1.0257(5) 0.0933(10) -0.0631(6) 0.089(4) Uani 1 1 d U . .
H71 H 0.9997 0.1179 -0.0940 0.106 Uiso 1 1 calc R . .
C72 C 1.0355(4) -0.0076(9) -0.0602(5) 0.066(3) Uani 1 1 d U . .
C73 C 1.0767(5) -0.0383(11) -0.0183(6) 0.091(4) Uani 1 1 d U . .
H73 H 1.0870 -0.1054 -0.0178 0.110 Uiso 1 1 calc R . .
C74 C 1.1024(5) 0.0320(12) 0.0227(6) 0.085(4) Uani 1 1 d U . .
H74 H 1.1293 0.0097 0.0530 0.102 Uiso 1 1 calc R . .
C75 C 1.0048(5) -0.0847(11) -0.1015(6) 0.093(4) Uani 1 1 d DU . .
H75A H 0.9779 -0.0513 -0.1302 0.111 Uiso 1 1 calc R . .
H75B H 1.0235 -0.1198 -0.1278 0.111 Uiso 1 1 calc R . .
C76 C 0.9867(6) -0.1580(15) -0.0608(10) 0.160(7) Uani 1 1 d DU . .
H76A H 1.0054 -0.2190 -0.0630 0.192 Uiso 1 1 calc R . .
H76B H 0.9980 -0.1322 -0.0172 0.192 Uiso 1 1 calc R . .
C77 C 0.9403(7) -0.1937(17) -0.0620(10) 0.177(8) Uani 1 1 d DU . .
H77A H 0.9270 -0.2158 -0.1060 0.213 Uiso 1 1 calc R . .
H77B H 0.9215 -0.1353 -0.0545 0.213 Uiso 1 1 calc R . .
Cd1 Cd 0.76012(3) 0.62413(8) 0.10434(4) 0.0772(3) Uani 1 1 d . . .
Cd2 Cd 0.88157(3) 0.47709(8) 0.13417(3) 0.0703(3) Uani 1 1 d . . .
Cd3 Cd 1.01054(3) 0.35810(8) 0.12475(4) 0.0776(3) Uani 1 1 d . . .
Cd4 Cd 1.12934(3) 0.23627(7) 0.10127(3) 0.0676(3) Uani 1 1 d . . .
N1 N 0.8618(4) 0.3824(9) 0.2132(4) 0.082(3) Uani 1 1 d . . .
N2 N 0.6680(3) -0.1572(9) 0.1800(5) 0.081(3) Uani 1 1 d . . .
N3 N 1.0913(3) 0.1305(8) 0.0222(4) 0.069(3) Uani 1 1 d . . .
O1 O 0.8133(4) 0.7675(9) 0.1389(5) 0.118(4) Uani 1 1 d . . .
O2 O 0.8427(3) 0.6202(8) 0.1639(5) 0.094(3) Uani 1 1 d . . .
O3 O 0.9277(4) 0.6093(8) 0.2416(4) 0.135(5) Uani 1 1 d . . .
O4 O 0.9636(2) 0.4566(7) 0.1798(3) 0.078(2) Uani 1 1 d . . .
O5 O 1.0333(4) 0.4074(9) 0.2353(4) 0.115(4) Uani 1 1 d . . .
O6 O 0.7266(3) 0.4630(9) 0.0801(4) 0.102(3) Uani 1 1 d . . .
O7 O 0.8009(3) 0.4747(6) 0.0748(4) 0.080(2) Uani 1 1 d . . .
O8 O 0.8095(3) 0.3089(8) -0.0074(4) 0.094(3) Uani 1 1 d . . .
O9 O 0.8929(3) 0.3275(8) 0.0824(4) 0.095(3) Uani 1 1 d . . .
O10 O 0.9569(3) 0.3222(9) 0.0374(4) 0.109(3) Uani 1 1 d . . .
O11 O 1.0629(3) 0.2264(7) 0.1498(4) 0.080(2) Uani 1 1 d . . .
O12 O 0.9910(3) 0.1856(9) 0.1602(5) 0.110(3) Uani 1 1 d . . .
O13 O 1.1118(3) 0.1058(6) 0.2533(3) 0.072(2) Uani 1 1 d . . .
O14 O 1.1678(3) 0.1087(7) 0.1642(3) 0.079(2) Uani 1 1 d . . .
O15 O 1.2462(3) 0.1157(9) 0.2031(4) 0.103(3) Uani 1 1 d . . .
O16 O 1.0490(4) 0.5022(9) 0.0977(5) 0.123(4) Uani 1 1 d . . .
O17 O 1.0786(4) 0.3713(8) 0.0566(4) 0.094(3) Uani 1 1 d . . .
O18 O 1.1546(4) 0.4045(8) 0.0034(4) 0.110(3) Uani 1 1 d . . .
O19 O 1.1964(2) 0.2279(6) 0.0550(3) 0.069(2) Uani 1 1 d . . .
O20 O 1.2440(3) 0.1810(8) -0.0069(3) 0.086(2) 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
C13 C8 1.3900 . ?
C13 C12 1.3900 . ?
C13 C14 1.468(13) . ?
C8 O3 1.341(11) . ?
C8 C9 1.3900 . ?
C9 C10 1.3900 . ?
C9 H9 0.9300 . ?
C10 C11 1.3900 . ?
C10 H10 0.9300 . ?
C11 C12 1.3900 . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
N4 C80 1.3900 . ?
N4 C81 1.3900 . ?
N4 Cd2 2.267(6) 1_545 ?
C80 C79 1.3900 . ?
C80 H80 0.9300 . ?
C79 C78 1.3900 . ?
C79 H79 0.9300 . ?
C78 C82 1.3900 . ?
C78 C77 1.449(15) . ?
C82 C81 1.3900 . ?
C82 H82 0.9300 . ?
C81 H81 0.9300 . ?
C1 O2 1.207(16) . ?
C1 O1 1.247(16) . ?
C1 C2 1.512(19) . ?
C2 C7 1.348(18) . ?
C2 C3 1.398(19) . ?
C3 C4 1.36(2) . ?
C3 H3 0.9300 . ?
C4 C5 1.37(2) . ?
C4 H4 0.9300 . ?
C5 C6 1.35(2) . ?
C5 H5 0.9300 . ?
C6 C7 1.39(2) . ?
C6 H6 0.9300 . ?
C7 O3 1.364(17) . ?
C14 O5 1.241(14) . ?
C14 O4 1.269(12) . ?
C14 Cd3 2.732(12) . ?
C15 O6 1.184(14) . ?
C15 O7 1.263(15) . ?
C15 C16 1.549(18) . ?
C15 Cd1 2.700(14) . ?
C16 C21 1.357(18) . ?
C16 C17 1.385(18) . ?
C17 C18 1.42(2) . ?
C17 H17 0.9300 . ?
C18 C19 1.37(2) . ?
C18 H18 0.9300 . ?
C19 C20 1.36(2) . ?
C19 H19 0.9300 . ?
C20 C21 1.366(18) . ?
C20 H20 0.9300 . ?
C21 O8 1.419(15) . ?
C22 C27 1.343(18) . ?
C22 O8 1.386(16) . ?
C22 C23 1.396(17) . ?
C23 C24 1.36(2) . ?
C23 H23 0.9300 . ?
C24 C25 1.33(2) . ?
C24 H24 0.9300 . ?
C25 C26 1.38(2) . ?
C25 H25 0.9300 . ?
C26 C27 1.380(18) . ?
C26 H26 0.9300 . ?
C27 C28 1.502(16) . ?
C28 O10 1.241(14) . ?
C28 O9 1.272(15) . ?
C29 N1 1.357(18) . ?
C29 C30 1.38(2) . ?
C29 H29 0.9300 . ?
C30 C31 1.40(2) . ?
C30 H30 0.9300 . ?
C31 C32 1.33(2) . ?
C31 C34 1.49(2) . ?
C32 C33 1.450(19) . ?
C32 H32 0.9300 . ?
C33 N1 1.360(16) . ?
C33 H33 0.9300 . ?
C34 C35 1.488(10) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C35 C36 1.55(2) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C36 C37 1.495(18) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C37 C38 1.392(18) . ?
C37 C41 1.393(18) . ?
C38 C39 1.359(17) . ?
C38 H38 0.9300 . ?
C39 N2 1.356(15) . ?
C39 H39 0.9300 . ?
C40 N2 1.301(16) . ?
C40 C41 1.371(18) . ?
C40 H40 0.9300 . ?
C41 H41 0.9300 . ?
C42 O12 1.231(14) . ?
C42 O11 1.293(14) . ?
C42 C43 1.422(17) . ?
C42 Cd3 2.757(13) . ?
C43 C48 1.388(16) . ?
C43 C44 1.446(18) . ?
C44 C45 1.29(2) . ?
C44 H44 0.9300 . ?
C45 C46 1.39(2) . ?
C45 H45 0.9300 . ?
C46 C47 1.44(2) . ?
C46 H46 0.9300 . ?
C47 C48 1.365(18) . ?
C47 H47 0.9300 . ?
C48 O13 1.393(14) . ?
C49 O13 1.366(12) . ?
C49 C50 1.373(16) . ?
C49 C54 1.397(16) . ?
C50 C51 1.355(18) . ?
C50 H50 0.9300 . ?
C51 C52 1.37(2) . ?
C51 H51 0.9300 . ?
C52 C53 1.402(18) . ?
C52 H52 0.9300 . ?
C53 C54 1.371(15) . ?
C53 H53 0.9300 . ?
C54 C55 1.492(16) . ?
C55 O14 1.234(13) . ?
C55 O15 1.268(15) . ?
C56 O17 1.211(15) . ?
C56 O16 1.259(16) . ?
C56 C57 1.497(19) . ?
C57 C62 1.356(18) . ?
C57 C58 1.362(18) . ?
C58 C59 1.36(2) . ?
C58 H58 0.9300 . ?
C59 C60 1.31(2) . ?
C59 H59 0.9300 . ?
C60 C61 1.36(2) . ?
C60 H60 0.9300 . ?
C61 C62 1.381(19) . ?
C61 H61 0.9300 . ?
C62 O18 1.382(16) . ?
C63 C68 1.340(16) . ?
C63 O18 1.339(14) . ?
C63 C64 1.386(16) . ?
C64 C65 1.36(2) . ?
C64 H64 0.9300 . ?
C65 C66 1.47(3) . ?
C65 H65 0.9300 . ?
C66 C67 1.40(2) . ?
C66 H66 0.9300 . ?
C67 C68 1.410(19) . ?
C67 H67 0.9300 . ?
C68 C69 1.485(15) . ?
C69 O20 1.250(14) . ?
C69 O19 1.266(13) . ?
C69 Cd1 2.734(11) 3_545 ?
C70 N3 1.316(14) . ?
C70 C71 1.337(16) . ?
C70 H70 0.9300 . ?
C71 C72 1.356(16) . ?
C71 H71 0.9300 . ?
C72 C73 1.365(16) . ?
C72 C75 1.488(16) . ?
C73 C74 1.366(17) . ?
C73 H73 0.9300 . ?
C74 N3 1.334(15) . ?
C74 H74 0.9300 . ?
C75 C76 1.464(15) . ?
C75 H75A 0.9700 . ?
C75 H75B 0.9700 . ?
C76 C77 1.397(13) . ?
C76 H76A 0.9700 . ?
C76 H76B 0.9700 . ?
C77 H77A 0.9700 . ?
C77 H77B 0.9700 . ?
Cd1 O15 2.220(9) 3_455 ?
Cd1 O19 2.325(7) 3_455 ?
Cd1 O6 2.335(11) . ?
Cd1 O2 2.409(10) . ?
Cd1 O20 2.418(7) 3_455 ?
Cd1 O1 2.427(11) . ?
Cd1 O7 2.437(8) . ?
Cd1 C69 2.734(11) 3_455 ?
Cd2 N1 2.259(11) . ?
Cd2 N4 2.267(6) 1_565 ?
Cd2 O9 2.312(10) . ?
Cd2 O4 2.336(7) . ?
Cd2 O2 2.342(10) . ?
Cd2 O7 2.361(7) . ?
Cd3 O10 2.173(8) . ?
Cd3 O11 2.270(8) . ?
Cd3 O16 2.326(11) . ?
Cd3 O4 2.353(8) . ?
Cd3 O5 2.378(9) . ?
Cd3 O12 2.494(11) . ?
Cd4 N3 2.261(9) . ?
Cd4 O14 2.268(8) . ?
Cd4 N2 2.267(10) 3 ?
Cd4 O19 2.337(7) . ?
Cd4 O11 2.353(8) . ?
Cd4 O17 2.353(10) . ?
N2 Cd4 2.267(10) 3_445 ?
O15 Cd1 2.220(9) 3_545 ?
O19 Cd1 2.325(7) 3_545 ?
O20 Cd1 2.418(7) 3_545 ?

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
C8 C13 C12 120.0 . . ?
C8 C13 C14 122.1(7) . . ?
C12 C13 C14 117.8(7) . . ?
O3 C8 C13 121.1(8) . . ?
O3 C8 C9 118.9(8) . . ?
C13 C8 C9 120.0 . . ?
C10 C9 C8 120.0 . . ?
C10 C9 H9 120.0 . . ?
C8 C9 H9 120.0 . . ?
C9 C10 C11 120.0 . . ?
C9 C10 H10 120.0 . . ?
C11 C10 H10 120.0 . . ?
C12 C11 C10 120.0 . . ?
C12 C11 H11 120.0 . . ?
C10 C11 H11 120.0 . . ?
C11 C12 C13 120.0 . . ?
C11 C12 H12 120.0 . . ?
C13 C12 H12 120.0 . . ?
C80 N4 C81 120.0 . . ?
C80 N4 Cd2 118.9(4) . 1_545 ?
C81 N4 Cd2 120.9(4) . 1_545 ?
N4 C80 C79 120.0 . . ?
N4 C80 H80 120.0 . . ?
C79 C80 H80 120.0 . . ?
C80 C79 C78 120.0 . . ?
C80 C79 H79 120.0 . . ?
C78 C79 H79 120.0 . . ?
C82 C78 C79 120.0 . . ?
C82 C78 C77 116.0(10) . . ?
C79 C78 C77 123.8(10) . . ?
C81 C82 C78 120.0 . . ?
C81 C82 H82 120.0 . . ?
C78 C82 H82 120.0 . . ?
C82 C81 N4 120.0 . . ?
C82 C81 H81 120.0 . . ?
N4 C81 H81 120.0 . . ?
O2 C1 O1 120.5(15) . . ?
O2 C1 C2 122.4(14) . . ?
O1 C1 C2 117.0(15) . . ?
C7 C2 C3 117.4(13) . . ?
C7 C2 C1 123.2(13) . . ?
C3 C2 C1 119.3(13) . . ?
C4 C3 C2 122.0(16) . . ?
C4 C3 H3 119.0 . . ?
C2 C3 H3 119.0 . . ?
C3 C4 C5 118.2(17) . . ?
C3 C4 H4 120.9 . . ?
C5 C4 H4 120.9 . . ?
C6 C5 C4 121.8(16) . . ?
C6 C5 H5 119.1 . . ?
C4 C5 H5 119.1 . . ?
C5 C6 C7 118.5(16) . . ?
C5 C6 H6 120.8 . . ?
C7 C6 H6 120.8 . . ?
C2 C7 O3 118.5(13) . . ?
C2 C7 C6 122.0(15) . . ?
O3 C7 C6 119.4(14) . . ?
O5 C14 O4 119.3(11) . . ?
O5 C14 C13 118.6(10) . . ?
O4 C14 C13 122.1(10) . . ?
O5 C14 Cd3 60.4(6) . . ?
O4 C14 Cd3 59.3(6) . . ?
C13 C14 Cd3 173.4(8) . . ?
O6 C15 O7 123.0(14) . . ?
O6 C15 C16 120.2(14) . . ?
O7 C15 C16 116.8(12) . . ?
O6 C15 Cd1 59.5(8) . . ?
O7 C15 Cd1 64.4(7) . . ?
C16 C15 Cd1 167.5(7) . . ?
C21 C16 C17 119.7(13) . . ?
C21 C16 C15 125.1(12) . . ?
C17 C16 C15 115.2(13) . . ?
C16 C17 C18 117.1(15) . . ?
C16 C17 H17 121.4 . . ?
C18 C17 H17 121.4 . . ?
C19 C18 C17 119.2(16) . . ?
C19 C18 H18 120.4 . . ?
C17 C18 H18 120.4 . . ?
C20 C19 C18 123.7(17) . . ?
C20 C19 H19 118.1 . . ?
C18 C19 H19 118.1 . . ?
C19 C20 C21 115.3(16) . . ?
C19 C20 H20 122.4 . . ?
C21 C20 H20 122.4 . . ?
C16 C21 C20 124.6(14) . . ?
C16 C21 O8 116.1(12) . . ?
C20 C21 O8 119.2(14) . . ?
C27 C22 O8 120.7(11) . . ?
C27 C22 C23 122.2(14) . . ?
O8 C22 C23 116.8(13) . . ?
C24 C23 C22 116.9(15) . . ?
C24 C23 H23 121.6 . . ?
C22 C23 H23 121.6 . . ?
C25 C24 C23 123.0(16) . . ?
C25 C24 H24 118.5 . . ?
C23 C24 H24 118.5 . . ?
C24 C25 C26 118.7(18) . . ?
C24 C25 H25 120.6 . . ?
C26 C25 H25 120.6 . . ?
C25 C26 C27 120.9(16) . . ?
C25 C26 H26 119.5 . . ?
C27 C26 H26 119.5 . . ?
C22 C27 C26 117.8(12) . . ?
C22 C27 C28 124.5(13) . . ?
C26 C27 C28 117.6(12) . . ?
O10 C28 O9 126.2(11) . . ?
O10 C28 C27 114.5(12) . . ?
O9 C28 C27 119.1(12) . . ?
N1 C29 C30 123.4(16) . . ?
N1 C29 H29 118.3 . . ?
C30 C29 H29 118.3 . . ?
C29 C30 C31 117.6(16) . . ?
C29 C30 H30 121.2 . . ?
C31 C30 H30 121.2 . . ?
C32 C31 C30 122.3(16) . . ?
C32 C31 C34 119.4(17) . . ?
C30 C31 C34 118.1(17) . . ?
C31 C32 C33 116.8(16) . . ?
C31 C32 H32 121.6 . . ?
C33 C32 H32 121.6 . . ?
N1 C33 C32 122.3(15) . . ?
N1 C33 H33 118.8 . . ?
C32 C33 H33 118.8 . . ?
C35 C34 C31 107.1(15) . . ?
C35 C34 H34A 110.3 . . ?
C31 C34 H34A 110.3 . . ?
C35 C34 H34B 110.3 . . ?
C31 C34 H34B 110.3 . . ?
H34A C34 H34B 108.5 . . ?
C34 C35 C36 115.1(15) . . ?
C34 C35 H35A 108.5 . . ?
C36 C35 H35A 108.5 . . ?
C34 C35 H35B 108.5 . . ?
C36 C35 H35B 108.5 . . ?
H35A C35 H35B 107.5 . . ?
C37 C36 C35 106.8(12) . . ?
C37 C36 H36A 110.4 . . ?
C35 C36 H36A 110.4 . . ?
C37 C36 H36B 110.4 . . ?
C35 C36 H36B 110.4 . . ?
H36A C36 H36B 108.6 . . ?
C38 C37 C41 116.4(12) . . ?
C38 C37 C36 120.6(13) . . ?
C41 C37 C36 123.0(14) . . ?
C39 C38 C37 119.8(13) . . ?
C39 C38 H38 120.1 . . ?
C37 C38 H38 120.1 . . ?
N2 C39 C38 123.1(13) . . ?
N2 C39 H39 118.4 . . ?
C38 C39 H39 118.4 . . ?
N2 C40 C41 124.5(13) . . ?
N2 C40 H40 117.8 . . ?
C41 C40 H40 117.8 . . ?
C40 C41 C37 119.3(14) . . ?
C40 C41 H41 120.4 . . ?
C37 C41 H41 120.4 . . ?
O12 C42 O11 119.0(12) . . ?
O12 C42 C43 123.7(13) . . ?
O11 C42 C43 117.3(11) . . ?
O12 C42 Cd3 64.7(8) . . ?
O11 C42 Cd3 54.7(6) . . ?
C43 C42 Cd3 169.1(9) . . ?
C48 C43 C42 123.3(11) . . ?
C48 C43 C44 114.7(12) . . ?
C42 C43 C44 122.0(11) . . ?
C45 C44 C43 123.7(15) . . ?
C45 C44 H44 118.2 . . ?
C43 C44 H44 118.2 . . ?
C44 C45 C46 119.7(17) . . ?
C44 C45 H45 120.2 . . ?
C46 C45 H45 120.2 . . ?
C45 C46 C47 121.1(17) . . ?
C45 C46 H46 119.5 . . ?
C47 C46 H46 119.5 . . ?
C48 C47 C46 115.9(14) . . ?
C48 C47 H47 122.1 . . ?
C46 C47 H47 122.1 . . ?
C47 C48 C43 124.6(12) . . ?
C47 C48 O13 121.0(11) . . ?
C43 C48 O13 114.4(11) . . ?
O13 C49 C50 116.2(11) . . ?
O13 C49 C54 122.5(10) . . ?
C50 C49 C54 121.3(10) . . ?
C51 C50 C49 120.4(13) . . ?
C51 C50 H50 119.8 . . ?
C49 C50 H50 119.8 . . ?
C50 C51 C52 121.1(13) . . ?
C50 C51 H51 119.5 . . ?
C52 C51 H51 119.5 . . ?
C51 C52 C53 117.7(12) . . ?
C51 C52 H52 121.2 . . ?
C53 C52 H52 121.2 . . ?
C54 C53 C52 122.8(13) . . ?
C54 C53 H53 118.6 . . ?
C52 C53 H53 118.6 . . ?
C53 C54 C49 116.5(10) . . ?
C53 C54 C55 119.9(11) . . ?
C49 C54 C55 123.5(10) . . ?
O14 C55 O15 123.5(11) . . ?
O14 C55 C54 121.3(11) . . ?
O15 C55 C54 115.2(10) . . ?
O17 C56 O16 124.1(16) . . ?
O17 C56 C57 121.1(14) . . ?
O16 C56 C57 114.4(14) . . ?
C62 C57 C58 117.9(13) . . ?
C62 C57 C56 123.0(13) . . ?
C58 C57 C56 119.1(14) . . ?
C57 C58 C59 119.2(16) . . ?
C57 C58 H58 120.4 . . ?
C59 C58 H58 120.4 . . ?
C60 C59 C58 122.8(18) . . ?
C60 C59 H59 118.6 . . ?
C58 C59 H59 118.6 . . ?
C59 C60 C61 119.9(18) . . ?
C59 C60 H60 120.1 . . ?
C61 C60 H60 120.1 . . ?
C60 C61 C62 118.2(16) . . ?
C60 C61 H61 120.9 . . ?
C62 C61 H61 120.9 . . ?
C57 C62 O18 122.6(13) . . ?
C57 C62 C61 121.8(14) . . ?
O18 C62 C61 115.4(15) . . ?
C68 C63 O18 117.5(10) . . ?
C68 C63 C64 122.6(12) . . ?
O18 C63 C64 119.9(13) . . ?
C65 C64 C63 119.5(16) . . ?
C65 C64 H64 120.2 . . ?
C63 C64 H64 120.2 . . ?
C64 C65 C66 121.1(17) . . ?
C64 C65 H65 119.5 . . ?
C66 C65 H65 119.5 . . ?
C67 C66 C65 113.4(18) . . ?
C67 C66 H66 123.3 . . ?
C65 C66 H66 123.3 . . ?
C66 C67 C68 123.2(17) . . ?
C66 C67 H67 118.4 . . ?
C68 C67 H67 118.4 . . ?
C63 C68 C67 118.0(11) . . ?
C63 C68 C69 123.9(10) . . ?
C67 C68 C69 118.0(12) . . ?
O20 C69 O19 120.1(10) . . ?
O20 C69 C68 119.3(11) . . ?
O19 C69 C68 120.6(11) . . ?
O20 C69 Cd1 62.2(6) . 3_545 ?
O19 C69 Cd1 58.0(5) . 3_545 ?
C68 C69 Cd1 174.6(9) . 3_545 ?
N3 C70 C71 124.0(13) . . ?
N3 C70 H70 118.0 . . ?
C71 C70 H70 118.0 . . ?
C70 C71 C72 120.6(12) . . ?
C70 C71 H71 119.7 . . ?
C72 C71 H71 119.7 . . ?
C71 C72 C73 117.2(12) . . ?
C71 C72 C75 123.6(11) . . ?
C73 C72 C75 119.2(12) . . ?
C74 C73 C72 118.4(13) . . ?
C74 C73 H73 120.8 . . ?
C72 C73 H73 120.8 . . ?
N3 C74 C73 124.1(12) . . ?
N3 C74 H74 117.9 . . ?
C73 C74 H74 117.9 . . ?
C76 C75 C72 109.9(12) . . ?
C76 C75 H75A 109.7 . . ?
C72 C75 H75A 109.7 . . ?
C76 C75 H75B 109.7 . . ?
C72 C75 H75B 109.7 . . ?
H75A C75 H75B 108.2 . . ?
C77 C76 C75 131.8(16) . . ?
C77 C76 H76A 104.3 . . ?
C75 C76 H76A 104.3 . . ?
C77 C76 H76B 104.3 . . ?
C75 C76 H76B 104.3 . . ?
H76A C76 H76B 105.6 . . ?
C76 C77 C78 123.2(16) . . ?
C76 C77 H77A 106.5 . . ?
C78 C77 H77A 106.5 . . ?
C76 C77 H77B 106.5 . . ?
C78 C77 H77B 106.5 . . ?
H77A C77 H77B 106.5 . . ?
O15 Cd1 O19 99.6(3) 3_455 3_455 ?
O15 Cd1 O6 90.6(4) 3_455 . ?
O19 Cd1 O6 101.2(3) 3_455 . ?
O15 Cd1 O2 82.2(3) 3_455 . ?
O19 Cd1 O2 145.2(3) 3_455 . ?
O6 Cd1 O2 113.5(3) . . ?
O15 Cd1 O20 154.3(4) 3_455 3_455 ?
O19 Cd1 O20 54.7(3) 3_455 3_455 ?
O6 Cd1 O20 95.0(3) . 3_455 ?
O2 Cd1 O20 117.9(3) . 3_455 ?
O15 Cd1 O1 89.2(4) 3_455 . ?
O19 Cd1 O1 92.9(3) 3_455 . ?
O6 Cd1 O1 165.7(4) . . ?
O2 Cd1 O1 52.3(3) . . ?
O20 Cd1 O1 91.3(3) 3_455 . ?
O15 Cd1 O7 113.5(4) 3_455 . ?
O19 Cd1 O7 136.7(3) 3_455 . ?
O6 Cd1 O7 53.5(3) . . ?
O2 Cd1 O7 69.6(3) . . ?
O20 Cd1 O7 89.7(3) 3_455 . ?
O1 Cd1 O7 113.8(3) . . ?
O15 Cd1 C15 100.3(4) 3_455 . ?
O19 Cd1 C15 122.4(3) 3_455 . ?
O6 Cd1 C15 25.9(3) . . ?
O2 Cd1 C15 90.9(4) . . ?
O20 Cd1 C15 95.5(3) 3_455 . ?
O1 Cd1 C15 140.6(4) . . ?
O7 Cd1 C15 27.9(3) . . ?
O15 Cd1 C69 127.1(4) 3_455 3_455 ?
O19 Cd1 C69 27.5(3) 3_455 3_455 ?
O6 Cd1 C69 98.2(3) . 3_455 ?
O2 Cd1 C69 137.1(4) . 3_455 ?
O20 Cd1 C69 27.2(3) 3_455 3_455 ?
O1 Cd1 C69 93.3(3) . 3_455 ?
O7 Cd1 C69 113.5(3) . 3_455 ?
C15 Cd1 C69 110.0(3) . 3_455 ?
N1 Cd2 N4 174.9(3) . 1_565 ?
N1 Cd2 O9 88.1(4) . . ?
N4 Cd2 O9 96.4(3) 1_565 . ?
N1 Cd2 O4 91.2(3) . . ?
N4 Cd2 O4 87.3(3) 1_565 . ?
O9 Cd2 O4 82.3(3) . . ?
N1 Cd2 O2 91.8(4) . . ?
N4 Cd2 O2 84.6(3) 1_565 . ?
O9 Cd2 O2 159.7(3) . . ?
O4 Cd2 O2 118.1(3) . . ?
N1 Cd2 O7 90.8(3) . . ?
N4 Cd2 O7 91.6(3) 1_565 . ?
O9 Cd2 O7 87.6(3) . . ?
O4 Cd2 O7 169.6(3) . . ?
O2 Cd2 O7 72.1(3) . . ?
O10 Cd3 O11 109.5(4) . . ?
O10 Cd3 O16 104.3(4) . . ?
O11 Cd3 O16 111.0(4) . . ?
O10 Cd3 O4 100.0(3) . . ?
O11 Cd3 O4 136.2(3) . . ?
O16 Cd3 O4 91.4(4) . . ?
O10 Cd3 O5 152.1(4) . . ?
O11 Cd3 O5 87.6(3) . . ?
O16 Cd3 O5 88.9(4) . . ?
O4 Cd3 O5 54.5(3) . . ?
O10 Cd3 O12 84.1(4) . . ?
O11 Cd3 O12 54.1(3) . . ?
O16 Cd3 O12 165.0(4) . . ?
O4 Cd3 O12 99.3(3) . . ?
O5 Cd3 O12 88.9(4) . . ?
O10 Cd3 C14 126.3(3) . . ?
O11 Cd3 C14 111.3(3) . . ?
O16 Cd3 C14 92.1(4) . . ?
O4 Cd3 C14 27.6(3) . . ?
O5 Cd3 C14 27.0(3) . . ?
O12 Cd3 C14 92.6(4) . . ?
O10 Cd3 C42 95.4(4) . . ?
O11 Cd3 C42 27.7(3) . . ?
O16 Cd3 C42 138.7(4) . . ?
O4 Cd3 C42 120.7(3) . . ?
O5 Cd3 C42 90.0(4) . . ?
O12 Cd3 C42 26.5(3) . . ?
C14 Cd3 C42 104.9(3) . . ?
N3 Cd4 O14 93.9(3) . . ?
N3 Cd4 N2 179.5(4) . 3 ?
O14 Cd4 N2 86.2(4) . 3 ?
N3 Cd4 O19 87.8(3) . . ?
O14 Cd4 O19 83.1(3) . . ?
N2 Cd4 O19 91.8(3) 3 . ?
N3 Cd4 O11 89.5(3) . . ?
O14 Cd4 O11 91.8(3) . . ?
N2 Cd4 O11 91.0(3) 3 . ?
O19 Cd4 O11 174.1(3) . . ?
N3 Cd4 O17 91.0(4) . . ?
O14 Cd4 O17 165.5(3) . . ?
N2 Cd4 O17 89.0(4) 3 . ?
O19 Cd4 O17 110.7(3) . . ?
O11 Cd4 O17 74.6(3) . . ?
C29 N1 C33 117.2(13) . . ?
C29 N1 Cd2 120.9(10) . . ?
C33 N1 Cd2 121.1(10) . . ?
C40 N2 C39 116.7(11) . . ?
C40 N2 Cd4 123.6(9) . 3_445 ?
C39 N2 Cd4 119.4(8) . 3_445 ?
C70 N3 C74 115.4(11) . . ?
C70 N3 Cd4 122.8(9) . . ?
C74 N3 Cd4 121.3(8) . . ?
C1 O1 Cd1 92.6(10) . . ?
C1 O2 Cd2 138.8(9) . . ?
C1 O2 Cd1 94.5(9) . . ?
Cd2 O2 Cd1 109.9(4) . . ?
C8 O3 C7 121.4(10) . . ?
C14 O4 Cd2 142.6(7) . . ?
C14 O4 Cd3 93.0(7) . . ?
Cd2 O4 Cd3 119.0(3) . . ?
C14 O5 Cd3 92.6(7) . . ?
C15 O6 Cd1 94.5(9) . . ?
C15 O7 Cd2 136.0(8) . . ?
C15 O7 Cd1 87.7(8) . . ?
Cd2 O7 Cd1 108.4(3) . . ?
C22 O8 C21 118.4(11) . . ?
C28 O9 Cd2 132.1(9) . . ?
C28 O10 Cd3 123.4(8) . . ?
C42 O11 Cd3 97.6(7) . . ?
C42 O11 Cd4 138.1(8) . . ?
Cd3 O11 Cd4 114.0(4) . . ?
C42 O12 Cd3 88.8(8) . . ?
C49 O13 C48 116.4(9) . . ?
C55 O14 Cd4 134.4(9) . . ?
C55 O15 Cd1 119.3(7) . 3_545 ?
C56 O16 Cd3 99.8(10) . . ?
C56 O17 Cd4 133.4(9) . . ?
C63 O18 C62 122.5(10) . . ?
C69 O19 Cd1 94.5(7) . 3_545 ?
C69 O19 Cd4 140.6(7) . . ?
Cd1 O19 Cd4 117.9(3) 3_545 . ?
C69 O20 Cd1 90.6(7) . 3_545 ?

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
C12 C13 C8 O3 178.1(11) . . . . ?
C14 C13 C8 O3 -3.6(12) . . . . ?
C14 C13 C8 C9 178.3(9) . . . . ?
O3 C8 C9 C10 -178.2(11) . . . . ?
C13 C8 C9 C10 0.0 . . . . ?
C14 C13 C12 C11 -178.4(8) . . . . ?
Cd2 N4 C80 C79 -174.6(6) 1_545 . . . ?
N4 C80 C79 C78 0.0 . . . . ?
C80 C79 C78 C82 0.0 . . . . ?
C80 C79 C78 C77 175.2(16) . . . . ?
C79 C78 C82 C81 0.0 . . . . ?
C77 C78 C82 C81 -175.6(15) . . . . ?
C78 C82 C81 N4 0.0 . . . . ?
C80 N4 C81 C82 0.0 . . . . ?
Cd2 N4 C81 C82 174.5(6) 1_545 . . . ?
O2 C1 C2 C7 -2(2) . . . . ?
O1 C1 C2 C7 175.9(12) . . . . ?
O2 C1 C2 C3 173.0(13) . . . . ?
O1 C1 C2 C3 -9.4(18) . . . . ?
C7 C2 C3 C4 -2(2) . . . . ?
C1 C2 C3 C4 -177.3(14) . . . . ?
C2 C3 C4 C5 1(3) . . . . ?
C3 C4 C5 C6 1(3) . . . . ?
C4 C5 C6 C7 -1(3) . . . . ?
C3 C2 C7 O3 -179.8(13) . . . . ?
C1 C2 C7 O3 -5(2) . . . . ?
C3 C2 C7 C6 2(2) . . . . ?
C1 C2 C7 C6 176.6(12) . . . . ?
C5 C6 C7 C2 0(2) . . . . ?
C5 C6 C7 O3 -178.5(15) . . . . ?
C8 C13 C14 O5 155.6(10) . . . . ?
C12 C13 C14 O5 -26.1(14) . . . . ?
C8 C13 C14 O4 -24.4(14) . . . . ?
C12 C13 C14 O4 153.9(9) . . . . ?
O6 C15 C16 C21 138.5(13) . . . . ?
O7 C15 C16 C21 -44.0(16) . . . . ?
Cd1 C15 C16 C21 -136(4) . . . . ?
O6 C15 C16 C17 -39.0(15) . . . . ?
O7 C15 C16 C17 138.6(11) . . . . ?
Cd1 C15 C16 C17 46(5) . . . . ?
C21 C16 C17 C18 6.1(18) . . . . ?
C15 C16 C17 C18 -176.3(11) . . . . ?
C16 C17 C18 C19 -1(2) . . . . ?
C17 C18 C19 C20 -2(2) . . . . ?
C18 C19 C20 C21 0(2) . . . . ?
C17 C16 C21 C20 -8.1(19) . . . . ?
C15 C16 C21 C20 174.5(12) . . . . ?
C17 C16 C21 O8 173.5(10) . . . . ?
C15 C16 C21 O8 -3.8(16) . . . . ?
C19 C20 C21 C16 5(2) . . . . ?
C19 C20 C21 O8 -177.1(11) . . . . ?
C27 C22 C23 C24 2(2) . . . . ?
O8 C22 C23 C24 175.9(14) . . . . ?
C22 C23 C24 C25 5(3) . . . . ?
C23 C24 C25 C26 -6(3) . . . . ?
C24 C25 C26 C27 2(3) . . . . ?
O8 C22 C27 C26 179.9(13) . . . . ?
C23 C22 C27 C26 -6(2) . . . . ?
O8 C22 C27 C28 -1(2) . . . . ?
C23 C22 C27 C28 172.5(13) . . . . ?
C25 C26 C27 C22 4(2) . . . . ?
C25 C26 C27 C28 -174.3(14) . . . . ?
C22 C27 C28 O10 -160.6(15) . . . . ?
C26 C27 C28 O10 18.0(19) . . . . ?
C22 C27 C28 O9 24(2) . . . . ?
C26 C27 C28 O9 -157.5(14) . . . . ?
N1 C29 C30 C31 -1(2) . . . . ?
C29 C30 C31 C32 4(2) . . . . ?
C29 C30 C31 C34 179.3(13) . . . . ?
C30 C31 C32 C33 -6(2) . . . . ?
C34 C31 C32 C33 178.7(12) . . . . ?
C31 C32 C33 N1 6(2) . . . . ?
C32 C31 C34 C35 95.0(19) . . . . ?
C30 C31 C34 C35 -80.8(19) . . . . ?
C31 C34 C35 C36 173.7(16) . . . . ?
C34 C35 C36 C37 -168.0(16) . . . . ?
C35 C36 C37 C38 51.6(19) . . . . ?
C35 C36 C37 C41 -130.2(16) . . . . ?
C41 C37 C38 C39 4(2) . . . . ?
C36 C37 C38 C39 -177.6(13) . . . . ?
C37 C38 C39 N2 -3(2) . . . . ?
N2 C40 C41 C37 -3(2) . . . . ?
C38 C37 C41 C40 -1(2) . . . . ?
C36 C37 C41 C40 -179.2(14) . . . . ?
O12 C42 C43 C48 -128.3(14) . . . . ?
O11 C42 C43 C48 52.6(16) . . . . ?
Cd3 C42 C43 C48 94(5) . . . . ?
O12 C42 C43 C44 52.4(17) . . . . ?
O11 C42 C43 C44 -126.8(13) . . . . ?
Cd3 C42 C43 C44 -86(5) . . . . ?
C48 C43 C44 C45 -1(2) . . . . ?
C42 C43 C44 C45 178.3(16) . . . . ?
C43 C44 C45 C46 -4(3) . . . . ?
C44 C45 C46 C47 5(3) . . . . ?
C45 C46 C47 C48 -1(2) . . . . ?
C46 C47 C48 C43 -5(2) . . . . ?
C46 C47 C48 O13 175.7(13) . . . . ?
C42 C43 C48 C47 -173.3(13) . . . . ?
C44 C43 C48 C47 6.2(19) . . . . ?
C42 C43 C48 O13 5.8(17) . . . . ?
C44 C43 C48 O13 -174.8(10) . . . . ?
O13 C49 C50 C51 -173.6(12) . . . . ?
C54 C49 C50 C51 3(2) . . . . ?
C49 C50 C51 C52 -4(2) . . . . ?
C50 C51 C52 C53 5(2) . . . . ?
C51 C52 C53 C54 -6(2) . . . . ?
C52 C53 C54 C49 5(2) . . . . ?
C52 C53 C54 C55 -177.1(13) . . . . ?
O13 C49 C54 C53 173.0(12) . . . . ?
C50 C49 C54 C53 -3.7(18) . . . . ?
O13 C49 C54 C55 -4.8(19) . . . . ?
C50 C49 C54 C55 178.6(12) . . . . ?
C53 C54 C55 O14 174.0(13) . . . . ?
C49 C54 C55 O14 -8(2) . . . . ?
C53 C54 C55 O15 -6.0(19) . . . . ?
C49 C54 C55 O15 171.6(12) . . . . ?
O17 C56 C57 C62 -3.1(18) . . . . ?
O16 C56 C57 C62 -177.2(12) . . . . ?
O17 C56 C57 C58 175.5(12) . . . . ?
O16 C56 C57 C58 1.4(16) . . . . ?
C62 C57 C58 C59 4.5(19) . . . . ?
C56 C57 C58 C59 -174.2(12) . . . . ?
C57 C58 C59 C60 -1(2) . . . . ?
C58 C59 C60 C61 -2(3) . . . . ?
C59 C60 C61 C62 0(2) . . . . ?
C58 C57 C62 O18 169.5(12) . . . . ?
C56 C57 C62 O18 -11.8(19) . . . . ?
C58 C57 C62 C61 -6.0(19) . . . . ?
C56 C57 C62 C61 172.7(11) . . . . ?
C60 C61 C62 C57 4(2) . . . . ?
C60 C61 C62 O18 -172.1(13) . . . . ?
C68 C63 C64 C65 -3(2) . . . . ?
O18 C63 C64 C65 176.6(15) . . . . ?
C63 C64 C65 C66 -10(3) . . . . ?
C64 C65 C66 C67 16(3) . . . . ?
C65 C66 C67 C68 -12(3) . . . . ?
O18 C63 C68 C67 -172.2(14) . . . . ?
C64 C63 C68 C67 8(2) . . . . ?
O18 C63 C68 C69 6.2(18) . . . . ?
C64 C63 C68 C69 -174.1(12) . . . . ?
C66 C67 C68 C63 1(3) . . . . ?
C66 C67 C68 C69 -177.6(17) . . . . ?
C63 C68 C69 O20 -149.3(13) . . . . ?
C67 C68 C69 O20 29.0(19) . . . . ?
C63 C68 C69 O19 33.1(18) . . . . ?
C67 C68 C69 O19 -148.5(14) . . . . ?
N3 C70 C71 C72 2(2) . . . . ?
C70 C71 C72 C73 -6(2) . . . . ?
C70 C71 C72 C75 175.8(13) . . . . ?
C71 C72 C73 C74 7.1(19) . . . . ?
C75 C72 C73 C74 -174.9(12) . . . . ?
C72 C73 C74 N3 -4(2) . . . . ?
C71 C72 C75 C76 -119.7(16) . . . . ?
C73 C72 C75 C76 62.5(18) . . . . ?
C72 C75 C76 C77 129(3) . . . . ?
C75 C76 C77 C78 175(2) . . . . ?
C82 C78 C77 C76 -176(2) . . . . ?
C79 C78 C77 C76 9(3) . . . . ?
O6 C15 Cd1 O15 69.6(8) . . . 3_455 ?
O7 C15 Cd1 O15 -121.5(6) . . . 3_455 ?
C16 C15 Cd1 O15 -23(5) . . . 3_455 ?
O6 C15 Cd1 O19 -38.9(9) . . . 3_455 ?
O7 C15 Cd1 O19 130.1(6) . . . 3_455 ?
C16 C15 Cd1 O19 -131(4) . . . 3_455 ?
O7 C15 Cd1 O6 169.0(11) . . . . ?
C16 C15 Cd1 O6 -92(5) . . . . ?
O6 C15 Cd1 O2 151.8(8) . . . . ?
O7 C15 Cd1 O2 -39.2(6) . . . . ?
C16 C15 Cd1 O2 59(5) . . . . ?
O6 C15 Cd1 O20 -90.1(8) . . . 3_455 ?
O7 C15 Cd1 O20 78.9(6) . . . 3_455 ?
C16 C15 Cd1 O20 177(5) . . . 3_455 ?
O6 C15 Cd1 O1 171.0(7) . . . . ?
O7 C15 Cd1 O1 -20.0(9) . . . . ?
C16 C15 Cd1 O1 79(5) . . . . ?
O6 C15 Cd1 O7 -169.0(11) . . . . ?
C16 C15 Cd1 O7 99(5) . . . . ?
O6 C15 Cd1 C69 -66.4(8) . . . 3_455 ?
O7 C15 Cd1 C69 102.6(7) . . . 3_455 ?
C16 C15 Cd1 C69 -159(4) . . . 3_455 ?
O5 C14 Cd3 O10 167.1(8) . . . . ?
O4 C14 Cd3 O10 -20.5(9) . . . . ?
O5 C14 Cd3 O11 30.2(9) . . . . ?
O4 C14 Cd3 O11 -157.4(7) . . . . ?
O5 C14 Cd3 O16 -83.4(9) . . . . ?
O4 C14 Cd3 O16 89.0(7) . . . . ?
O5 C14 Cd3 O4 -172.4(13) . . . . ?
O4 C14 Cd3 O5 172.4(13) . . . . ?
O5 C14 Cd3 O12 82.4(9) . . . . ?
O4 C14 Cd3 O12 -105.2(7) . . . . ?
O5 C14 Cd3 C42 58.6(9) . . . . ?
O4 C14 Cd3 C42 -129.0(7) . . . . ?
O12 C42 Cd3 O10 -65.1(8) . . . . ?
O11 C42 Cd3 O10 122.6(7) . . . . ?
C43 C42 Cd3 O10 77(5) . . . . ?
O12 C42 Cd3 O11 172.3(11) . . . . ?
C43 C42 Cd3 O11 -46(4) . . . . ?
O12 C42 Cd3 O16 175.9(7) . . . . ?
O11 C42 Cd3 O16 3.6(9) . . . . ?
C43 C42 Cd3 O16 -42(5) . . . . ?
O12 C42 Cd3 O4 39.9(8) . . . . ?
O11 C42 Cd3 O4 -132.4(6) . . . . ?
C43 C42 Cd3 O4 -178(5) . . . . ?
O12 C42 Cd3 O5 87.5(8) . . . . ?
O11 C42 Cd3 O5 -84.8(7) . . . . ?
C43 C42 Cd3 O5 -130(5) . . . . ?
O11 C42 Cd3 O12 -172.3(11) . . . . ?
C43 C42 Cd3 O12 142(5) . . . . ?
O12 C42 Cd3 C14 64.7(8) . . . . ?
O11 C42 Cd3 C14 -107.6(7) . . . . ?
C43 C42 Cd3 C14 -153(5) . . . . ?
C30 C29 N1 C33 1.3(19) . . . . ?
C30 C29 N1 Cd2 -169.1(11) . . . . ?
C32 C33 N1 C29 -3.5(17) . . . . ?
C32 C33 N1 Cd2 166.8(10) . . . . ?
O9 Cd2 N1 C29 24.0(9) . . . . ?
O4 Cd2 N1 C29 -58.2(9) . . . . ?
O2 Cd2 N1 C29 -176.4(9) . . . . ?
O7 Cd2 N1 C29 111.5(9) . . . . ?
O9 Cd2 N1 C33 -146.0(9) . . . . ?
O4 Cd2 N1 C33 131.8(9) . . . . ?
O2 Cd2 N1 C33 13.6(9) . . . . ?
O7 Cd2 N1 C33 -58.5(9) . . . . ?
C41 C40 N2 C39 4(2) . . . . ?
C41 C40 N2 Cd4 178.4(11) . . . 3_445 ?
C38 C39 N2 C40 -1(2) . . . . ?
C38 C39 N2 Cd4 -175.1(10) . . . 3_445 ?
C71 C70 N3 C74 1(2) . . . . ?
C71 C70 N3 Cd4 -169.7(11) . . . . ?
C73 C74 N3 C70 0(2) . . . . ?
C73 C74 N3 Cd4 170.9(11) . . . . ?
O14 Cd4 N3 C70 161.7(10) . . . . ?
O19 Cd4 N3 C70 -115.4(10) . . . . ?
O11 Cd4 N3 C70 69.9(10) . . . . ?
O17 Cd4 N3 C70 -4.7(10) . . . . ?
O14 Cd4 N3 C74 -9.0(10) . . . . ?
O19 Cd4 N3 C74 74.0(10) . . . . ?
O11 Cd4 N3 C74 -100.7(10) . . . . ?
O17 Cd4 N3 C74 -175.4(10) . . . . ?
O2 C1 O1 Cd1 0.9(13) . . . . ?
C2 C1 O1 Cd1 -176.7(9) . . . . ?
O15 Cd1 O1 C1 80.3(8) 3_455 . . . ?
O19 Cd1 O1 C1 179.9(8) 3_455 . . . ?
O6 Cd1 O1 C1 -9.0(18) . . . . ?
O2 Cd1 O1 C1 -0.5(7) . . . . ?
O20 Cd1 O1 C1 -125.5(8) 3_455 . . . ?
O7 Cd1 O1 C1 -35.1(8) . . . . ?
C15 Cd1 O1 C1 -25.1(10) . . . . ?
C69 Cd1 O1 C1 -152.6(8) 3_455 . . . ?
O1 C1 O2 Cd2 126.6(14) . . . . ?
C2 C1 O2 Cd2 -55.8(19) . . . . ?
O1 C1 O2 Cd1 -0.9(13) . . . . ?
C2 C1 O2 Cd1 176.6(10) . . . . ?
N1 Cd2 O2 C1 146.4(15) . . . . ?
N4 Cd2 O2 C1 -30.0(15) 1_565 . . . ?
O9 Cd2 O2 C1 -124.0(15) . . . . ?
O4 Cd2 O2 C1 54.0(16) . . . . ?
O7 Cd2 O2 C1 -123.4(15) . . . . ?
N1 Cd2 O2 Cd1 -90.8(4) . . . . ?
N4 Cd2 O2 Cd1 92.8(4) 1_565 . . . ?
O9 Cd2 O2 Cd1 -1.2(13) . . . . ?
O4 Cd2 O2 Cd1 176.8(3) . . . . ?
O7 Cd2 O2 Cd1 -0.6(4) . . . . ?
O15 Cd1 O2 C1 -94.5(8) 3_455 . . . ?
O19 Cd1 O2 C1 1.1(11) 3_455 . . . ?
O6 Cd1 O2 C1 178.2(8) . . . . ?
O20 Cd1 O2 C1 68.4(8) 3_455 . . . ?
O1 Cd1 O2 C1 0.5(7) . . . . ?
O7 Cd1 O2 C1 146.8(8) . . . . ?
C15 Cd1 O2 C1 165.2(8) . . . . ?
C69 Cd1 O2 C1 43.9(10) 3_455 . . . ?
O15 Cd1 O2 Cd2 119.3(5) 3_455 . . . ?
O19 Cd1 O2 Cd2 -145.1(4) 3_455 . . . ?
O6 Cd1 O2 Cd2 32.0(5) . . . . ?
O20 Cd1 O2 Cd2 -77.8(5) 3_455 . . . ?
O1 Cd1 O2 Cd2 -145.7(6) . . . . ?
O7 Cd1 O2 Cd2 0.6(4) . . . . ?
C15 Cd1 O2 Cd2 19.0(5) . . . . ?
C69 Cd1 O2 Cd2 -102.4(6) 3_455 . . . ?
C13 C8 O3 C7 -121.2(13) . . . . ?
C9 C8 O3 C7 57.0(17) . . . . ?
C2 C7 O3 C8 -145.3(13) . . . . ?
C6 C7 O3 C8 33(2) . . . . ?
O5 C14 O4 Cd2 157.9(10) . . . . ?
C13 C14 O4 Cd2 -22(2) . . . . ?
Cd3 C14 O4 Cd2 150.3(14) . . . . ?
O5 C14 O4 Cd3 7.6(13) . . . . ?
C13 C14 O4 Cd3 -172.5(9) . . . . ?
N1 Cd2 O4 C14 -34.2(14) . . . . ?
N4 Cd2 O4 C14 141.0(14) 1_565 . . . ?
O9 Cd2 O4 C14 -122.1(14) . . . . ?
O2 Cd2 O4 C14 58.6(14) . . . . ?
O7 Cd2 O4 C14 -135.2(17) . . . . ?
N1 Cd2 O4 Cd3 111.4(5) . . . . ?
N4 Cd2 O4 Cd3 -73.5(4) 1_565 . . . ?
O9 Cd2 O4 Cd3 23.4(4) . . . . ?
O2 Cd2 O4 Cd3 -155.9(4) . . . . ?
O7 Cd2 O4 Cd3 10.4(19) . . . . ?
O10 Cd3 O4 C14 163.3(7) . . . . ?
O11 Cd3 O4 C14 31.1(9) . . . . ?
O16 Cd3 O4 C14 -91.9(7) . . . . ?
O5 Cd3 O4 C14 -4.2(7) . . . . ?
O12 Cd3 O4 C14 77.7(7) . . . . ?
C42 Cd3 O4 C14 60.8(8) . . . . ?
O10 Cd3 O4 Cd2 3.5(5) . . . . ?
O11 Cd3 O4 Cd2 -128.7(4) . . . . ?
O16 Cd3 O4 Cd2 108.3(4) . . . . ?
O5 Cd3 O4 Cd2 -164.1(6) . . . . ?
O12 Cd3 O4 Cd2 -82.1(4) . . . . ?
C14 Cd3 O4 Cd2 -159.9(9) . . . . ?
C42 Cd3 O4 Cd2 -99.0(4) . . . . ?
O4 C14 O5 Cd3 -7.5(13) . . . . ?
C13 C14 O5 Cd3 172.6(9) . . . . ?
O10 Cd3 O5 C14 -22.7(14) . . . . ?
O11 Cd3 O5 C14 -152.1(9) . . . . ?
O16 Cd3 O5 C14 96.9(9) . . . . ?
O4 Cd3 O5 C14 4.3(7) . . . . ?
O12 Cd3 O5 C14 -97.9(9) . . . . ?
C42 Cd3 O5 C14 -124.4(9) . . . . ?
O7 C15 O6 Cd1 -11.9(12) . . . . ?
C16 C15 O6 Cd1 165.5(9) . . . . ?
O15 Cd1 O6 C15 -112.8(8) 3_455 . . . ?
O19 Cd1 O6 C15 147.3(7) 3_455 . . . ?
O2 Cd1 O6 C15 -31.0(8) . . . . ?
O20 Cd1 O6 C15 92.4(8) 3_455 . . . ?
O1 Cd1 O6 C15 -23.6(18) . . . . ?
O7 Cd1 O6 C15 6.4(7) . . . . ?
C69 Cd1 O6 C15 119.5(8) 3_455 . . . ?
O6 C15 O7 Cd2 125.7(11) . . . . ?
C16 C15 O7 Cd2 -51.7(15) . . . . ?
Cd1 C15 O7 Cd2 114.4(10) . . . . ?
O6 C15 O7 Cd1 11.4(12) . . . . ?
C16 C15 O7 Cd1 -166.1(8) . . . . ?
N1 Cd2 O7 C15 -14.2(12) . . . . ?
N4 Cd2 O7 C15 170.3(12) 1_565 . . . ?
O9 Cd2 O7 C15 73.9(12) . . . . ?
O4 Cd2 O7 C15 87(2) . . . . ?
O2 Cd2 O7 C15 -105.9(12) . . . . ?
N1 Cd2 O7 Cd1 92.3(4) . . . . ?
N4 Cd2 O7 Cd1 -83.3(4) 1_565 . . . ?
O9 Cd2 O7 Cd1 -179.6(4) . . . . ?
O4 Cd2 O7 Cd1 -166.7(14) . . . . ?
O2 Cd2 O7 Cd1 0.6(4) . . . . ?
O15 Cd1 O7 C15 66.2(7) 3_455 . . . ?
O19 Cd1 O7 C15 -70.4(8) 3_455 . . . ?
O6 Cd1 O7 C15 -6.0(6) . . . . ?
O2 Cd1 O7 C15 137.6(7) . . . . ?
O20 Cd1 O7 C15 -102.4(7) 3_455 . . . ?
O1 Cd1 O7 C15 166.2(6) . . . . ?
C69 Cd1 O7 C15 -88.7(7) 3_455 . . . ?
O15 Cd1 O7 Cd2 -71.9(4) 3_455 . . . ?
O19 Cd1 O7 Cd2 151.4(3) 3_455 . . . ?
O6 Cd1 O7 Cd2 -144.1(5) . . . . ?
O2 Cd1 O7 Cd2 -0.6(4) . . . . ?
O20 Cd1 O7 Cd2 119.4(4) 3_455 . . . ?
O1 Cd1 O7 Cd2 28.1(5) . . . . ?
C15 Cd1 O7 Cd2 -138.1(8) . . . . ?
C69 Cd1 O7 Cd2 133.2(4) 3_455 . . . ?
C27 C22 O8 C21 -93.2(15) . . . . ?
C23 C22 O8 C21 92.5(14) . . . . ?
C16 C21 O8 C22 173.5(10) . . . . ?
C20 C21 O8 C22 -4.9(16) . . . . ?
O10 C28 O9 Cd2 61.6(19) . . . . ?
C27 C28 O9 Cd2 -123.5(11) . . . . ?
N1 Cd2 O9 C28 -164.9(10) . . . . ?
N4 Cd2 O9 C28 12.9(10) 1_565 . . . ?
O4 Cd2 O9 C28 -73.4(10) . . . . ?
O2 Cd2 O9 C28 104.8(13) . . . . ?
O7 Cd2 O9 C28 104.3(10) . . . . ?
O9 C28 O10 Cd3 11(2) . . . . ?
C27 C28 O10 Cd3 -163.6(9) . . . . ?
O11 Cd3 O10 C28 112.8(12) . . . . ?
O16 Cd3 O10 C28 -128.3(12) . . . . ?
O4 Cd3 O10 C28 -34.2(13) . . . . ?
O5 Cd3 O10 C28 -12.2(19) . . . . ?
O12 Cd3 O10 C28 64.2(13) . . . . ?
C14 Cd3 O10 C28 -24.7(15) . . . . ?
C42 Cd3 O10 C28 88.2(13) . . . . ?
O12 C42 O11 Cd3 -8.0(12) . . . . ?
C43 C42 O11 Cd3 171.3(8) . . . . ?
O12 C42 O11 Cd4 -147.7(10) . . . . ?
C43 C42 O11 Cd4 31.5(15) . . . . ?
Cd3 C42 O11 Cd4 -139.7(10) . . . . ?
O10 Cd3 O11 C42 -62.8(7) . . . . ?
O16 Cd3 O11 C42 -177.5(7) . . . . ?
O4 Cd3 O11 C42 66.5(8) . . . . ?
O5 Cd3 O11 C42 94.6(7) . . . . ?
O12 Cd3 O11 C42 4.2(6) . . . . ?
C14 Cd3 O11 C42 81.4(7) . . . . ?
O10 Cd3 O11 Cd4 89.0(4) . . . . ?
O16 Cd3 O11 Cd4 -25.7(5) . . . . ?
O4 Cd3 O11 Cd4 -141.7(4) . . . . ?
O5 Cd3 O11 Cd4 -113.6(4) . . . . ?
O12 Cd3 O11 Cd4 156.0(6) . . . . ?
C14 Cd3 O11 Cd4 -126.8(4) . . . . ?
C42 Cd3 O11 Cd4 151.8(9) . . . . ?
N3 Cd4 O11 C42 38.0(10) . . . . ?
O14 Cd4 O11 C42 -56.0(10) . . . . ?
N2 Cd4 O11 C42 -142.2(10) 3 . . . ?
O17 Cd4 O11 C42 129.1(11) . . . . ?
N3 Cd4 O11 Cd3 -97.5(4) . . . . ?
O14 Cd4 O11 Cd3 168.6(4) . . . . ?
N2 Cd4 O11 Cd3 82.3(4) 3 . . . ?
O17 Cd4 O11 Cd3 -6.3(4) . . . . ?
O11 C42 O12 Cd3 7.2(10) . . . . ?
C43 C42 O12 Cd3 -172.0(10) . . . . ?
O10 Cd3 O12 C42 114.8(8) . . . . ?
O11 Cd3 O12 C42 -4.4(7) . . . . ?
O16 Cd3 O12 C42 -10.6(18) . . . . ?
O4 Cd3 O12 C42 -146.0(7) . . . . ?
O5 Cd3 O12 C42 -92.3(8) . . . . ?
C14 Cd3 O12 C42 -119.0(8) . . . . ?
C50 C49 O13 C48 -99.8(12) . . . . ?
C54 C49 O13 C48 83.3(14) . . . . ?
C47 C48 O13 C49 3.3(16) . . . . ?
C43 C48 O13 C49 -175.8(10) . . . . ?
O15 C55 O14 Cd4 -71.5(18) . . . . ?
C54 C55 O14 Cd4 108.5(13) . . . . ?
N3 Cd4 O14 C55 161.1(11) . . . . ?
N2 Cd4 O14 C55 -18.4(11) 3 . . . ?
O19 Cd4 O14 C55 73.9(11) . . . . ?
O11 Cd4 O14 C55 -109.2(11) . . . . ?
O17 Cd4 O14 C55 -89.2(16) . . . . ?
O14 C55 O15 Cd1 -8.5(19) . . . 3_545 ?
C54 C55 O15 Cd1 171.5(8) . . . 3_545 ?
O17 C56 O16 Cd3 5.9(14) . . . . ?
C57 C56 O16 Cd3 179.9(7) . . . . ?
O10 Cd3 O16 C56 -81.8(8) . . . . ?
O11 Cd3 O16 C56 36.0(8) . . . . ?
O4 Cd3 O16 C56 177.5(8) . . . . ?
O5 Cd3 O16 C56 123.1(8) . . . . ?
O12 Cd3 O16 C56 41.4(18) . . . . ?
C14 Cd3 O16 C56 149.9(8) . . . . ?
C42 Cd3 O16 C56 34.2(10) . . . . ?
O16 C56 O17 Cd4 -104.9(15) . . . . ?
C57 C56 O17 Cd4 81.6(15) . . . . ?
N3 Cd4 O17 C56 -173.0(15) . . . . ?
O14 Cd4 O17 C56 77.0(19) . . . . ?
N2 Cd4 O17 C56 6.5(15) 3 . . . ?
O19 Cd4 O17 C56 -85.0(15) . . . . ?
O11 Cd4 O17 C56 97.8(15) . . . . ?
C68 C63 O18 C62 158.8(13) . . . . ?
C64 C63 O18 C62 -20.9(19) . . . . ?
C57 C62 O18 C63 120.7(14) . . . . ?
C61 C62 O18 C63 -63.6(17) . . . . ?
O20 C69 O19 Cd1 -3.6(12) . . . 3_545 ?
C68 C69 O19 Cd1 173.9(10) . . . 3_545 ?
O20 C69 O19 Cd4 -150.3(9) . . . . ?
C68 C69 O19 Cd4 27.2(19) . . . . ?
Cd1 C69 O19 Cd4 -146.7(12) 3_545 . . . ?
N3 Cd4 O19 C69 39.5(13) . . . . ?
O14 Cd4 O19 C69 133.8(13) . . . . ?
N2 Cd4 O19 C69 -140.3(13) 3 . . . ?
O17 Cd4 O19 C69 -50.7(13) . . . . ?
N3 Cd4 O19 Cd1 -102.2(4) . . . 3_545 ?
O14 Cd4 O19 Cd1 -7.9(4) . . . 3_545 ?
N2 Cd4 O19 Cd1 78.0(4) 3 . . 3_545 ?
O17 Cd4 O19 Cd1 167.6(4) . . . 3_545 ?
O19 C69 O20 Cd1 3.5(12) . . . 3_545 ?
C68 C69 O20 Cd1 -174.1(10) . . . 3_545 ?

_refine_diff_density_max         0.756
_refine_diff_density_min         -0.401
_refine_diff_density_rms         0.085

####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 1465152'
_audit_update_record             
;
2016-06-24 deposited with the CCDC.
2016-07-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/8
_shelx_SHELXL_version_number     2014/8
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C18 H17 N3 O5.50 Zn'
_chemical_formula_weight         428.71

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      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                   12.429(4)
_cell_length_b                   7.950(2)
_cell_length_c                   18.881(4)
_cell_angle_alpha                90
_cell_angle_beta                 112.685(15)
_cell_angle_gamma                90
_cell_volume                     1721.3(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    3556
_cell_measurement_theta_min      1.71
_cell_measurement_theta_max      25.24

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.654
_exptl_crystal_F_000             880
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.450
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.180
_exptl_absorpt_coefficient_mu    1.468
_shelx_estimated_absorpt_T_min   0.558
_shelx_estimated_absorpt_T_max   0.778
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_correction_T_min  0.5580
_exptl_absorpt_correction_T_max  0.7781
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            9485
_diffrn_reflns_av_unetI/netI     0.0500
_diffrn_reflns_av_R_equivalents  0.0473
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.776
_diffrn_reflns_theta_max         25.243
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             3108
_reflns_number_gt                2918
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2014/8 (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)+79.9842P] 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         3108
_refine_ls_number_parameters     254
_refine_ls_number_restraints     64
_refine_ls_R_factor_all          0.1109
_refine_ls_R_factor_gt           0.1073
_refine_ls_wR_factor_ref         0.2637
_refine_ls_wR_factor_gt          0.2620
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_restrained_S_all      1.070
_refine_ls_shift/su_max          0.013
_refine_ls_shift/su_mean         0.002

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.39084(10) 0.54224(15) 0.24245(7) 0.0152(4) Uani 1 1 d . . 2
O1 O 0.3391(6) 0.7819(9) 0.2305(4) 0.0153(15) Uani 1 1 d . . 2
O2 O 0.2112(8) 0.6337(10) 0.2594(6) 0.038(2) Uani 1 1 d . . 2
O3 O 0.3378(6) 1.3276(9) 0.1922(4) 0.0198(17) Uani 1 1 d . . 2
O4 O 0.2339(9) 1.4672(12) 0.0860(6) 0.051(3) Uani 1 1 d U . 2
O5 O 0.5404(6) 0.5695(9) 0.2265(4) 0.0150(15) Uani 1 1 d D . 2
H5A H 0.5747 0.6570 0.2489 0.018 Uiso 1 1 d RD . 2
H5B H 0.5926 0.4737 0.2276 0.018 Uiso 1 1 d RD . 2
N1 N 0.4486(8) 0.4567(12) 0.3519(5) 0.022(2) Uani 1 1 d . . 2
N2 N 0.5296(10) 0.2988(14) 0.4520(5) 0.035(3) Uani 1 1 d . . 2
N3 N 0.4244(10) 0.337(2) 0.4524(6) 0.052(4) Uani 1 1 d U . 2
C1 C 0.2457(9) 0.7684(14) 0.2455(7) 0.022(2) Uani 1 1 d . . 2
C2 C 0.1856(9) 0.9309(13) 0.2491(6) 0.018(2) Uani 1 1 d . . 2
C3 C 0.1583(9) 0.9506(16) 0.3136(7) 0.026(3) Uani 1 1 d . . 2
H3 H 0.1711 0.8587 0.3481 0.031 Uiso 1 1 calc R . 2
C4 C 0.1130(9) 1.0996(15) 0.3297(8) 0.028(3) Uani 1 1 d . . 2
H4 H 0.0980 1.1117 0.3751 0.034 Uiso 1 1 calc R . 2
C5 C 0.0902(10) 1.2308(15) 0.2762(6) 0.023(2) Uani 1 1 d . . 2
H5 H 0.0598 1.3346 0.2853 0.027 Uiso 1 1 calc R . 2
C6 C 0.1123(9) 1.2090(13) 0.2093(7) 0.020(2) Uani 1 1 d U . 2
H6 H 0.0927 1.2972 0.1725 0.024 Uiso 1 1 calc R . 2
C7 C 0.1612(8) 1.0653(13) 0.1952(6) 0.015(2) Uani 1 1 d U . 2
C8 C 0.1708(9) 1.0403(14) 0.1202(7) 0.023(2) Uani 1 1 d . . 2
C9 C 0.1299(9) 0.8926(14) 0.0789(7) 0.021(2) Uani 1 1 d . . 2
H9 H 0.1054 0.8041 0.1031 0.025 Uiso 1 1 calc R . 2
C10 C 0.1232(9) 0.8677(15) 0.0061(6) 0.021(2) Uani 1 1 d . . 2
H10 H 0.0943 0.7649 -0.0200 0.026 Uiso 1 1 calc R . 2
C11 C 0.1601(10) 0.9974(15) -0.0296(7) 0.029(3) Uani 1 1 d . . 2
H11 H 0.1559 0.9832 -0.0805 0.034 Uiso 1 1 calc R . 2
C12 C 0.2025(10) 1.1464(15) 0.0092(7) 0.029(3) Uani 1 1 d . . 2
H12 H 0.2263 1.2344 -0.0156 0.034 Uiso 1 1 calc R . 2
C13 C 0.2103(9) 1.1677(14) 0.0834(7) 0.024(3) Uani 1 1 d U . 2
C14 C 0.2614(11) 1.3321(14) 0.1218(7) 0.030(3) Uani 1 1 d U . 2
C15 C 0.5433(11) 0.3684(13) 0.3915(6) 0.020(2) Uani 1 1 d . . 2
H15 H 0.6100 0.3566 0.3790 0.024 Uiso 1 1 calc R . 2
C16 C 0.3793(11) 0.4290(18) 0.3902(7) 0.034(3) Uani 1 1 d . . 2
H16 H 0.3025 0.4731 0.3734 0.041 Uiso 1 1 calc R . 2
C17 C 0.6075(14) 0.184(2) 0.5098(8) 0.048(4) Uani 1 1 d U . 2
H17A H 0.6567 0.2491 0.5556 0.058 Uiso 1 1 calc R . 2
H17B H 0.6594 0.1267 0.4888 0.058 Uiso 1 1 calc R . 2
C18 C 0.5383(16) 0.056(2) 0.5325(9) 0.062(4) Uani 1 1 d U . 2
H18A H 0.4883 0.1152 0.5545 0.074 Uiso 1 1 calc R . 2
H18B H 0.5930 -0.0160 0.5733 0.074 Uiso 1 1 calc R . 2
O6 O 1.0084(15) 0.008(2) 0.4581(10) 0.018(6) Uani 0.39(3) 1 d PD . 2
H6A H 1.0514 0.0351 0.5095 0.022 Uiso 0.39(3) 1 d PRD . 2
H6B H 0.9357 -0.0048 0.4464 0.022 Uiso 0.39(3) 1 d PRD . 2


_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 1.940(8) 1_545 ?
Zn1 O1 1.996(7) . ?
Zn1 O5 2.006(7) . ?
Zn1 N1 2.025(9) . ?
Zn1 O2 2.483(8) . ?
Zn1 C1 2.563(11) . ?
O1 C1 1.301(13) . ?
O2 C1 1.220(14) . ?
O3 C14 1.302(14) . ?
O3 Zn1 1.940(8) 1_565 ?
O4 C14 1.245(14) . ?
O5 H5A 0.8400 . ?
O5 H5B 0.9954 . ?
N1 C15 1.326(15) . ?
N1 C16 1.340(15) . ?
N2 C15 1.338(14) . ?
N2 N3 1.346(17) . ?
N2 C17 1.463(18) . ?
N3 C16 1.312(18) . ?
C1 C2 1.507(15) . ?
C2 C3 1.394(16) . ?
C2 C7 1.425(14) . ?
C3 C4 1.394(17) . ?
C3 H3 0.9500 . ?
C4 C5 1.403(17) . ?
C4 H4 0.9500 . ?
C5 C6 1.404(17) . ?
C5 H5 0.9500 . ?
C6 C7 1.368(15) . ?
C6 H6 0.9500 . ?
C7 C8 1.479(16) . ?
C8 C9 1.392(16) . ?
C8 C13 1.419(16) . ?
C9 C10 1.360(16) . ?
C9 H9 0.9500 . ?
C10 C11 1.402(17) . ?
C10 H10 0.9500 . ?
C11 C12 1.385(17) . ?
C11 H11 0.9500 . ?
C12 C13 1.376(18) . ?
C12 H12 0.9500 . ?
C13 C14 1.510(16) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C18 1.50(2) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C18 1.52(3) 3_656 ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
O6 O6 1.68(4) 3_756 ?
O6 H6A 0.9343 . ?
O6 H6B 0.8503 . ?

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 O1 138.6(3) 1_545 . ?
O3 Zn1 O5 100.4(3) 1_545 . ?
O1 Zn1 O5 99.0(3) . . ?
O3 Zn1 N1 97.1(3) 1_545 . ?
O1 Zn1 N1 114.1(4) . . ?
O5 Zn1 N1 101.8(3) . . ?
O3 Zn1 O2 99.7(3) 1_545 . ?
O1 Zn1 O2 57.9(3) . . ?
O5 Zn1 O2 156.8(3) . . ?
N1 Zn1 O2 87.1(4) . . ?
O3 Zn1 C1 121.3(3) 1_545 . ?
O1 Zn1 C1 30.0(3) . . ?
O5 Zn1 C1 128.9(3) . . ?
N1 Zn1 C1 100.8(4) . . ?
O2 Zn1 C1 27.9(3) . . ?
C1 O1 Zn1 99.9(6) . . ?
C1 O2 Zn1 79.7(7) . . ?
C14 O3 Zn1 116.8(7) . 1_565 ?
Zn1 O5 H5A 109.5 . . ?
Zn1 O5 H5B 123.3 . . ?
H5A O5 H5B 115.0 . . ?
C15 N1 C16 102.9(10) . . ?
C15 N1 Zn1 130.0(8) . . ?
C16 N1 Zn1 123.9(8) . . ?
C15 N2 N3 110.8(11) . . ?
C15 N2 C17 129.0(13) . . ?
N3 N2 C17 120.1(11) . . ?
C16 N3 N2 101.6(10) . . ?
O2 C1 O1 122.4(10) . . ?
O2 C1 C2 121.4(10) . . ?
O1 C1 C2 116.0(9) . . ?
O2 C1 Zn1 72.4(6) . . ?
O1 C1 Zn1 50.1(5) . . ?
C2 C1 Zn1 165.4(7) . . ?
C3 C2 C7 118.9(10) . . ?
C3 C2 C1 115.3(10) . . ?
C7 C2 C1 125.7(10) . . ?
C4 C3 C2 122.7(12) . . ?
C4 C3 H3 118.7 . . ?
C2 C3 H3 118.7 . . ?
C3 C4 C5 117.5(12) . . ?
C3 C4 H4 121.2 . . ?
C5 C4 H4 121.2 . . ?
C4 C5 C6 120.0(11) . . ?
C4 C5 H5 120.0 . . ?
C6 C5 H5 120.0 . . ?
C7 C6 C5 122.3(11) . . ?
C7 C6 H6 118.8 . . ?
C5 C6 H6 118.8 . . ?
C6 C7 C2 118.4(10) . . ?
C6 C7 C8 120.3(9) . . ?
C2 C7 C8 120.6(10) . . ?
C9 C8 C13 116.6(11) . . ?
C9 C8 C7 120.1(10) . . ?
C13 C8 C7 122.9(11) . . ?
C10 C9 C8 123.8(11) . . ?
C10 C9 H9 118.1 . . ?
C8 C9 H9 118.1 . . ?
C9 C10 C11 118.4(11) . . ?
C9 C10 H10 120.8 . . ?
C11 C10 H10 120.8 . . ?
C12 C11 C10 120.2(12) . . ?
C12 C11 H11 119.9 . . ?
C10 C11 H11 119.9 . . ?
C13 C12 C11 120.4(11) . . ?
C13 C12 H12 119.8 . . ?
C11 C12 H12 119.8 . . ?
C12 C13 C8 120.5(11) . . ?
C12 C13 C14 116.5(10) . . ?
C8 C13 C14 122.9(11) . . ?
O4 C14 O3 121.1(11) . . ?
O4 C14 C13 120.6(11) . . ?
O3 C14 C13 118.2(9) . . ?
N1 C15 N2 108.9(11) . . ?
N1 C15 H15 125.5 . . ?
N2 C15 H15 125.5 . . ?
N3 C16 N1 115.7(12) . . ?
N3 C16 H16 122.1 . . ?
N1 C16 H16 122.1 . . ?
N2 C17 C18 110.4(13) . . ?
N2 C17 H17A 109.6 . . ?
C18 C17 H17A 109.6 . . ?
N2 C17 H17B 109.6 . . ?
C18 C17 H17B 109.6 . . ?
H17A C17 H17B 108.1 . . ?
C17 C18 C18 114.7(17) . 3_656 ?
C17 C18 H18A 108.6 . . ?
C18 C18 H18A 108.6 3_656 . ?
C17 C18 H18B 108.6 . . ?
C18 C18 H18B 108.6 3_656 . ?
H18A C18 H18B 107.6 . . ?
O6 O6 H6A 43.0 3_756 . ?
O6 O6 H6B 74.2 3_756 . ?
H6A O6 H6B 115.0 . . ?

_refine_diff_density_max         0.896
_refine_diff_density_min         -1.254
_refine_diff_density_rms         0.179

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

data_4
_database_code_depnum_ccdc_archive 'CCDC 1465153'
_audit_update_record             
;
2016-06-24 deposited with the CCDC.
2016-07-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/8
_shelx_SHELXL_version_number     2014/8
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C54 H46 N4 O11 Zn2'
_chemical_formula_weight         1057.69

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      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                   19.615(3)
_cell_length_b                   13.1022(19)
_cell_length_c                   18.765(3)
_cell_angle_alpha                90
_cell_angle_beta                 97.504(3)
_cell_angle_gamma                90
_cell_volume                     4781.3(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    7523
_cell_measurement_theta_min      2.87
_cell_measurement_theta_max      27.36

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.469
_exptl_crystal_F_000             2184
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.130
_exptl_absorpt_coefficient_mu    1.071
_shelx_estimated_absorpt_T_min   0.776
_shelx_estimated_absorpt_T_max   0.873
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_correction_T_min  0.7755
_exptl_absorpt_correction_T_max  0.8733
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?


_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            26725
_diffrn_reflns_av_unetI/netI     0.1013
_diffrn_reflns_av_R_equivalents  0.0876
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.874
_diffrn_reflns_theta_max         25.250
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             8662
_reflns_number_gt                5680
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2014/8 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0112P)²+0.0964P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8662
_refine_ls_number_parameters     648
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0861
_refine_ls_R_factor_gt           0.0466
_refine_ls_wR_factor_ref         0.0823
_refine_ls_wR_factor_gt          0.0716
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_restrained_S_all      1.002
_refine_ls_shift/su_max          0.004
_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
C1 C 0.58253(18) 1.5114(2) -0.1869(2) 0.0121(8) Uani 1 1 d . . . . .
C2 C 0.54431(17) 1.4245(2) -0.22718(19) 0.0131(8) Uani 1 1 d . . . . .
C3 C 0.51115(17) 1.4394(2) -0.29596(19) 0.0146(8) Uani 1 1 d . . . . .
H3 H 0.5146 1.5035 -0.3189 0.018 Uiso 1 1 calc R U . . .
C4 C 0.47267(17) 1.3614(2) -0.3321(2) 0.0180(9) Uani 1 1 d . . . . .
H4 H 0.4489 1.3728 -0.3789 0.022 Uiso 1 1 calc R U . . .
C5 C 0.46945(18) 1.2677(3) -0.2996(2) 0.0180(9) Uani 1 1 d . . . . .
H5 H 0.4436 1.2142 -0.3243 0.022 Uiso 1 1 calc R U . . .
C6 C 0.50345(17) 1.2504(3) -0.2312(2) 0.0170(9) Uani 1 1 d . . . . .
H6 H 0.5013 1.1852 -0.2094 0.020 Uiso 1 1 calc R U . . .
C7 C 0.54050(16) 1.3286(2) -0.19478(18) 0.0108(8) Uani 1 1 d . . . . .
C8 C 0.58521(18) 1.2214(2) -0.09438(19) 0.0148(8) Uani 1 1 d . . . . .
C9 C 0.63928(18) 1.1611(3) -0.1082(2) 0.0211(9) Uani 1 1 d . . . . .
H9 H 0.6662 1.1794 -0.1448 0.025 Uiso 1 1 calc R U . . .
C10 C 0.65405(19) 1.0728(3) -0.0677(2) 0.0240(10) Uani 1 1 d . . . . .
H10 H 0.6905 1.0293 -0.0774 0.029 Uiso 1 1 calc R U . . .
C11 C 0.61569(18) 1.0486(3) -0.0136(2) 0.0200(9) Uani 1 1 d . . . . .
H11 H 0.6265 0.9892 0.0147 0.024 Uiso 1 1 calc R U . . .
C12 C 0.56155(17) 1.1101(2) -0.00002(19) 0.0177(9) Uani 1 1 d . . . . .
H12 H 0.5358 1.0934 0.0378 0.021 Uiso 1 1 calc R U . . .
C13 C 0.54473(17) 1.1969(2) -0.04188(19) 0.0132(8) Uani 1 1 d . . . . .
C14 C 0.48419(18) 1.2621(2) -0.0307(2) 0.0171(9) Uani 1 1 d . . . . .
C15 C 0.65945(18) 1.4224(2) 0.0153(2) 0.0197(9) Uani 1 1 d . . . . .
H15 H 0.6783 1.4250 -0.0288 0.024 Uiso 1 1 calc R U . . .
C16 C 0.67593(18) 1.3400(3) 0.0603(2) 0.0203(9) Uani 1 1 d . . . . .
H16 H 0.7066 1.2889 0.0479 0.024 Uiso 1 1 calc R U . . .
C17 C 0.64697(17) 1.3329(2) 0.1240(2) 0.0162(9) Uani 1 1 d . . . . .
C18 C 0.60303(18) 1.4106(2) 0.1383(2) 0.0216(9) Uani 1 1 d . . . . .
H18 H 0.5814 1.4084 0.1807 0.026 Uiso 1 1 calc R U . . .
C19 C 0.59043(18) 1.4911(3) 0.0914(2) 0.0182(9) Uani 1 1 d . . . . .
H19 H 0.5604 1.5438 0.1028 0.022 Uiso 1 1 calc R U . . .
C20 C 0.66015(17) 1.2456(3) 0.1760(2) 0.0224(9) Uani 1 1 d . . . . .
H20A H 0.6242 1.1934 0.1629 0.027 Uiso 1 1 calc R U . . .
H20B H 0.6543 1.2711 0.2245 0.027 Uiso 1 1 calc R U . . .
C21 C 0.72984(17) 1.1933(3) 0.1809(2) 0.0200(9) Uani 1 1 d . . . . .
H21A H 0.7665 1.2454 0.1819 0.024 Uiso 1 1 calc R U . . .
H21B H 0.7315 1.1499 0.1380 0.024 Uiso 1 1 calc R U . . .
C22 C 0.74220(18) 1.1279(3) 0.2485(2) 0.0213(9) Uani 1 1 d . . . . .
H22A H 0.7457 1.1729 0.2912 0.026 Uiso 1 1 calc R U . . .
H22B H 0.7022 1.0823 0.2501 0.026 Uiso 1 1 calc R U . . .
C23 C 0.80621(18) 1.0643(3) 0.2520(2) 0.0180(9) Uani 1 1 d . . . . .
C24 C 0.80417(19) 0.9648(3) 0.2258(2) 0.0242(10) Uani 1 1 d . . . . .
H24 H 0.7614 0.9351 0.2069 0.029 Uiso 1 1 calc R U . . .
C25 C 0.86390(18) 0.9095(3) 0.2272(2) 0.0230(10) Uani 1 1 d . . . . .
H25 H 0.8611 0.8420 0.2086 0.028 Uiso 1 1 calc R U . . .
C26 C 0.92820(18) 1.0421(3) 0.2797(2) 0.0205(9) Uani 1 1 d . . . . .
H26 H 0.9715 1.0698 0.2988 0.025 Uiso 1 1 calc R U . . .
C27 C 0.87001(18) 1.1022(3) 0.2800(2) 0.0214(9) Uani 1 1 d . . . . .
H27 H 0.8739 1.1692 0.2994 0.026 Uiso 1 1 calc R U . . .
C28 C 1.00979(18) 0.6869(3) 0.3389(2) 0.0208(9) Uani 1 1 d . . . . .
H28 H 0.9773 0.6644 0.3002 0.025 Uiso 1 1 calc R U . . .
C29 C 1.02866(18) 0.6213(3) 0.3957(2) 0.0211(9) Uani 1 1 d . . . . .
H29 H 1.0095 0.5546 0.3950 0.025 Uiso 1 1 calc R U . . .
C30 C 1.07517(18) 0.6517(3) 0.4535(2) 0.0234(10) Uani 1 1 d . . . . .
C31 C 1.10146(19) 0.7496(3) 0.4509(2) 0.0268(10) Uani 1 1 d . . . . .
H31 H 1.1337 0.7741 0.4892 0.032 Uiso 1 1 calc R U . . .
C32 C 1.08093(18) 0.8110(3) 0.3928(2) 0.0239(10) Uani 1 1 d . . . . .
H32 H 1.0996 0.8779 0.3923 0.029 Uiso 1 1 calc R U . . .
C33 C 1.0964(2) 0.5800(3) 0.5148(2) 0.0291(10) Uani 1 1 d . . . . .
H33A H 1.0553 0.5431 0.5268 0.035 Uiso 1 1 calc R U . . .
H33B H 1.1154 0.6200 0.5576 0.035 Uiso 1 1 calc R U . . .
C34 C 1.14986(18) 0.5026(3) 0.4977(2) 0.0199(9) Uani 1 1 d . . . . .
H34A H 1.1950 0.5366 0.4986 0.024 Uiso 1 1 calc R U . . .
H34B H 1.1365 0.4744 0.4489 0.024 Uiso 1 1 calc R U . . .
C35 C 1.15549(18) 0.4161(2) 0.5528(2) 0.0218(9) Uani 1 1 d . . . . .
H35A H 1.1612 0.4468 0.6014 0.026 Uiso 1 1 calc R U . . .
H35B H 1.1115 0.3782 0.5469 0.026 Uiso 1 1 calc R U . . .
C36 C 1.21321(17) 0.3404(3) 0.5492(2) 0.0165(9) Uani 1 1 d . . . . .
C37 C 1.23389(18) 0.2770(3) 0.6067(2) 0.0207(9) Uani 1 1 d . . . . .
H37 H 1.2109 0.2797 0.6482 0.025 Uiso 1 1 calc R U . . .
C38 C 1.28731(18) 0.2100(3) 0.6046(2) 0.0209(9) Uani 1 1 d . . . . .
H38 H 1.3006 0.1677 0.6452 0.025 Uiso 1 1 calc R U . . .
C39 C 1.30084(18) 0.2616(3) 0.4910(2) 0.0207(9) Uani 1 1 d . . . . .
H39 H 1.3234 0.2556 0.4493 0.025 Uiso 1 1 calc R U . . .
C40 C 1.24843(17) 0.3313(3) 0.4900(2) 0.0194(9) Uani 1 1 d . . . . .
H40 H 1.2363 0.3731 0.4489 0.023 Uiso 1 1 calc R U . . .
C41 C 0.95909(18) 0.7718(3) 0.1179(2) 0.0194(9) Uani 1 1 d . . . . .
C42 C 0.91949(18) 0.6860(3) 0.0779(2) 0.0171(9) Uani 1 1 d . . . . .
C43 C 0.92971(19) 0.6645(3) 0.0075(2) 0.0272(10) Uani 1 1 d . . . . .
H43 H 0.9633 0.7020 -0.0137 0.033 Uiso 1 1 calc R U . . .
C44 C 0.8920(2) 0.5895(3) -0.0325(2) 0.0326(11) Uani 1 1 d . . . . .
H44 H 0.9009 0.5741 -0.0799 0.039 Uiso 1 1 calc R U . . .
C45 C 0.8417(2) 0.5378(3) -0.0027(2) 0.0266(10) Uani 1 1 d . . . . .
H45 H 0.8147 0.4879 -0.0302 0.032 Uiso 1 1 calc R U . . .
C46 C 0.83008(18) 0.5577(3) 0.0666(2) 0.0218(9) Uani 1 1 d . . . . .
H46 H 0.7950 0.5216 0.0865 0.026 Uiso 1 1 calc R U . . .
C47 C 0.86918(18) 0.6303(3) 0.10812(19) 0.0165(8) Uani 1 1 d . . . . .
C48 C 0.80239(17) 0.6151(3) 0.20461(19) 0.0173(8) Uani 1 1 d . . . . .
C49 C 0.74359(18) 0.6757(3) 0.1952(2) 0.0197(9) Uani 1 1 d . . . . .
H49 H 0.7433 0.7370 0.1681 0.024 Uiso 1 1 calc R U . . .
C50 C 0.68565(18) 0.6473(3) 0.2249(2) 0.0254(10) Uani 1 1 d . . . . .
H50 H 0.6458 0.6893 0.2187 0.030 Uiso 1 1 calc R U . . .
C51 C 0.68583(18) 0.5575(3) 0.2638(2) 0.0243(10) Uani 1 1 d . . . . .
H51 H 0.6463 0.5373 0.2845 0.029 Uiso 1 1 calc R U . . .
C52 C 0.74404(17) 0.4977(3) 0.2719(2) 0.0180(9) Uani 1 1 d . . . . .
H52 H 0.7438 0.4361 0.2986 0.022 Uiso 1 1 calc R U . . .
C53 C 0.80309(18) 0.5238(2) 0.24276(19) 0.0154(9) Uani 1 1 d . . . . .
C54 C 0.86340(19) 0.4508(3) 0.2555(2) 0.0197(9) Uani 1 1 d . . . . .
N1 N 0.61840(14) 1.4986(2) 0.03053(16) 0.0159(7) Uani 1 1 d . . . . .
N2 N 0.92608(15) 0.9464(2) 0.25349(16) 0.0179(7) Uani 1 1 d . . . . .
N3 N 1.03580(14) 0.7816(2) 0.33666(16) 0.0180(7) Uani 1 1 d . . . . .
N4 N 1.32186(14) 0.2019(2) 0.54708(16) 0.0138(7) Uani 1 1 d . . . . .
O1 O 0.56630(12) 1.52673(16) -0.12420(13) 0.0193(6) Uani 1 1 d . . . . .
O2 O 0.62383(12) 1.56260(17) -0.21612(13) 0.0200(6) Uani 1 1 d . . . . .
O3 O 0.57673(12) 1.31797(16) -0.12690(13) 0.0185(6) Uani 1 1 d . . . . .
O4 O 0.43602(12) 1.27153(17) -0.08101(13) 0.0208(6) Uani 1 1 d . . . . .
O5 O 0.48492(11) 1.30406(16) 0.03077(13) 0.0180(6) Uani 1 1 d . . . . .
O6 O 0.98433(12) 0.75282(16) 0.18310(14) 0.0213(6) Uani 1 1 d . . . . .
O7 O 0.96540(13) 0.85357(17) 0.08687(14) 0.0293(7) Uani 1 1 d . . . . .
O8 O 0.85953(12) 0.65347(16) 0.17719(13) 0.0193(6) Uani 1 1 d . . . . .
O9 O 0.92229(12) 0.48346(17) 0.24346(15) 0.0261(7) Uani 1 1 d . . . . .
O10 O 0.85394(13) 0.36321(18) 0.27692(15) 0.0333(7) Uani 1 1 d . . . . .
O11 O 0.64313(15) 0.6046(2) 0.64163(16) 0.0285(7) Uani 1 1 d D . . . .
H11A H 0.6122(16) 0.650(2) 0.628(2) 0.046(14) Uiso 1 1 d D . . . .
H11B H 0.639(2) 0.584(3) 0.6841(13) 0.063(17) Uiso 1 1 d D . . . .
Zn1 Zn 0.59566(2) 1.61220(3) -0.04164(2) 0.01498(11) Uani 1 1 d . . . . .
Zn2 Zn 1.01451(2) 0.86658(3) 0.24507(2) 0.01813(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
C1 O2 1.234(4) . ?
C1 O1 1.274(4) . ?
C1 C2 1.510(4) . ?
C2 C3 1.381(4) . ?
C2 C7 1.402(4) . ?
C3 C4 1.392(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.377(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.385(5) . ?
C5 H5 0.9500 . ?
C6 C7 1.384(4) . ?
C6 H6 0.9500 . ?
C7 O3 1.382(4) . ?
C8 C9 1.374(5) . ?
C8 C13 1.381(5) . ?
C8 O3 1.405(4) . ?
C9 C10 1.395(5) . ?
C9 H9 0.9500 . ?
C10 C11 1.378(5) . ?
C10 H10 0.9500 . ?
C11 C12 1.383(5) . ?
C11 H11 0.9500 . ?
C12 C13 1.397(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.500(5) . ?
C14 O4 1.252(4) . ?
C14 O5 1.276(4) . ?
C15 N1 1.337(4) . ?
C15 C16 1.383(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.393(5) . ?
C16 H16 0.9500 . ?
C17 C18 1.383(5) . ?
C17 C20 1.503(4) . ?
C18 C19 1.376(4) . ?
C18 H18 0.9500 . ?
C19 N1 1.333(5) . ?
C19 H19 0.9500 . ?
C20 C21 1.521(4) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.524(5) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.501(4) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C27 1.384(5) . ?
C23 C24 1.392(5) . ?
C24 C25 1.375(5) . ?
C24 H24 0.9500 . ?
C25 N2 1.344(4) . ?
C25 H25 0.9500 . ?
C26 N2 1.346(4) . ?
C26 C27 1.387(5) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C28 N3 1.343(4) . ?
C28 C29 1.382(5) . ?
C28 H28 0.9500 . ?
C29 C30 1.381(5) . ?
C29 H29 0.9500 . ?
C30 C31 1.385(5) . ?
C30 C33 1.502(5) . ?
C31 C32 1.372(5) . ?
C31 H31 0.9500 . ?
C32 N3 1.341(4) . ?
C32 H32 0.9500 . ?
C33 C34 1.524(5) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.527(4) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.513(4) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 C37 1.380(5) . ?
C36 C40 1.389(5) . ?
C37 C38 1.371(5) . ?
C37 H37 0.9500 . ?
C38 N4 1.352(5) . ?
C38 H38 0.9500 . ?
C39 N4 1.333(4) . ?
C39 C40 1.373(4) . ?
C39 H39 0.9500 . ?
C40 H40 0.9500 . ?
C41 O7 1.233(4) . ?
C41 O6 1.283(4) . ?
C41 C42 1.508(5) . ?
C42 C43 1.390(5) . ?
C42 C47 1.405(5) . ?
C43 C44 1.390(5) . ?
C43 H43 0.9500 . ?
C44 C45 1.376(5) . ?
C44 H44 0.9500 . ?
C45 C46 1.375(5) . ?
C45 H45 0.9500 . ?
C46 C47 1.394(4) . ?
C46 H46 0.9500 . ?
C47 O8 1.368(4) . ?
C48 O8 1.387(4) . ?
C48 C49 1.392(5) . ?
C48 C53 1.393(5) . ?
C49 C50 1.380(5) . ?
C49 H49 0.9500 . ?
C50 C51 1.385(5) . ?
C50 H50 0.9500 . ?
C51 C52 1.377(5) . ?
C51 H51 0.9500 . ?
C52 C53 1.387(5) . ?
C52 H52 0.9500 . ?
C53 C54 1.515(5) . ?
C54 O10 1.239(4) . ?
C54 O9 1.279(4) . ?
N1 Zn1 2.022(3) . ?
N2 Zn2 2.049(3) . ?
N3 Zn2 2.045(3) . ?
N4 Zn1 2.013(3) 2_735 ?
O1 Zn1 1.937(2) . ?
O5 Zn1 1.957(2) 3_685 ?
O6 Zn2 1.935(2) . ?
O9 Zn2 1.964(2) 2_745 ?
O11 H11A 0.860(18) . ?
O11 H11B 0.856(19) . ?
Zn1 O5 1.957(2) 3_685 ?
Zn1 N4 2.013(3) 2_765 ?
Zn2 O9 1.964(2) 2_755 ?

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 C1 O1 125.6(3) . . ?
O2 C1 C2 119.9(3) . . ?
O1 C1 C2 114.4(3) . . ?
C3 C2 C7 119.1(3) . . ?
C3 C2 C1 120.3(3) . . ?
C7 C2 C1 120.6(3) . . ?
C2 C3 C4 120.8(3) . . ?
C2 C3 H3 119.6 . . ?
C4 C3 H3 119.6 . . ?
C5 C4 C3 119.4(3) . . ?
C5 C4 H4 120.3 . . ?
C3 C4 H4 120.3 . . ?
C4 C5 C6 120.8(3) . . ?
C4 C5 H5 119.6 . . ?
C6 C5 H5 119.6 . . ?
C7 C6 C5 119.6(3) . . ?
C7 C6 H6 120.2 . . ?
C5 C6 H6 120.2 . . ?
C6 C7 O3 123.6(3) . . ?
C6 C7 C2 120.3(3) . . ?
O3 C7 C2 116.1(3) . . ?
C9 C8 C13 122.1(3) . . ?
C9 C8 O3 119.1(3) . . ?
C13 C8 O3 118.2(3) . . ?
C8 C9 C10 119.0(4) . . ?
C8 C9 H9 120.5 . . ?
C10 C9 H9 120.5 . . ?
C11 C10 C9 119.9(4) . . ?
C11 C10 H10 120.1 . . ?
C9 C10 H10 120.1 . . ?
C10 C11 C12 120.5(3) . . ?
C10 C11 H11 119.7 . . ?
C12 C11 H11 119.7 . . ?
C11 C12 C13 120.1(3) . . ?
C11 C12 H12 119.9 . . ?
C13 C12 H12 119.9 . . ?
C8 C13 C12 118.3(3) . . ?
C8 C13 C14 120.5(3) . . ?
C12 C13 C14 121.2(3) . . ?
O4 C14 O5 123.9(3) . . ?
O4 C14 C13 118.9(3) . . ?
O5 C14 C13 117.2(3) . . ?
N1 C15 C16 123.5(4) . . ?
N1 C15 H15 118.3 . . ?
C16 C15 H15 118.3 . . ?
C15 C16 C17 119.2(3) . . ?
C15 C16 H16 120.4 . . ?
C17 C16 H16 120.4 . . ?
C18 C17 C16 116.8(3) . . ?
C18 C17 C20 119.5(3) . . ?
C16 C17 C20 123.6(3) . . ?
C19 C18 C17 120.3(4) . . ?
C19 C18 H18 119.8 . . ?
C17 C18 H18 119.8 . . ?
N1 C19 C18 123.0(4) . . ?
N1 C19 H19 118.5 . . ?
C18 C19 H19 118.5 . . ?
C17 C20 C21 117.3(3) . . ?
C17 C20 H20A 108.0 . . ?
C21 C20 H20A 108.0 . . ?
C17 C20 H20B 108.0 . . ?
C21 C20 H20B 108.0 . . ?
H20A C20 H20B 107.2 . . ?
C20 C21 C22 110.3(3) . . ?
C20 C21 H21A 109.6 . . ?
C22 C21 H21A 109.6 . . ?
C20 C21 H21B 109.6 . . ?
C22 C21 H21B 109.6 . . ?
H21A C21 H21B 108.1 . . ?
C23 C22 C21 113.0(3) . . ?
C23 C22 H22A 109.0 . . ?
C21 C22 H22A 109.0 . . ?
C23 C22 H22B 109.0 . . ?
C21 C22 H22B 109.0 . . ?
H22A C22 H22B 107.8 . . ?
C27 C23 C24 116.9(3) . . ?
C27 C23 C22 121.8(3) . . ?
C24 C23 C22 121.3(3) . . ?
C25 C24 C23 120.1(3) . . ?
C25 C24 H24 119.9 . . ?
C23 C24 H24 119.9 . . ?
N2 C25 C24 123.2(3) . . ?
N2 C25 H25 118.4 . . ?
C24 C25 H25 118.4 . . ?
N2 C26 C27 123.0(3) . . ?
N2 C26 H26 118.5 . . ?
C27 C26 H26 118.5 . . ?
C23 C27 C26 119.9(3) . . ?
C23 C27 H27 120.0 . . ?
C26 C27 H27 120.0 . . ?
N3 C28 C29 122.3(3) . . ?
N3 C28 H28 118.8 . . ?
C29 C28 H28 118.8 . . ?
C28 C29 C30 120.5(3) . . ?
C28 C29 H29 119.7 . . ?
C30 C29 H29 119.7 . . ?
C29 C30 C31 116.8(3) . . ?
C29 C30 C33 120.6(3) . . ?
C31 C30 C33 122.6(4) . . ?
C32 C31 C30 120.0(4) . . ?
C32 C31 H31 120.0 . . ?
C30 C31 H31 120.0 . . ?
N3 C32 C31 123.3(3) . . ?
N3 C32 H32 118.3 . . ?
C31 C32 H32 118.3 . . ?
C30 C33 C34 112.6(3) . . ?
C30 C33 H33A 109.1 . . ?
C34 C33 H33A 109.1 . . ?
C30 C33 H33B 109.1 . . ?
C34 C33 H33B 109.1 . . ?
H33A C33 H33B 107.8 . . ?
C33 C34 C35 110.0(3) . . ?
C33 C34 H34A 109.7 . . ?
C35 C34 H34A 109.7 . . ?
C33 C34 H34B 109.7 . . ?
C35 C34 H34B 109.7 . . ?
H34A C34 H34B 108.2 . . ?
C36 C35 C34 116.4(3) . . ?
C36 C35 H35A 108.2 . . ?
C34 C35 H35A 108.2 . . ?
C36 C35 H35B 108.2 . . ?
C34 C35 H35B 108.2 . . ?
H35A C35 H35B 107.3 . . ?
C37 C36 C40 116.6(3) . . ?
C37 C36 C35 120.4(3) . . ?
C40 C36 C35 123.0(3) . . ?
C38 C37 C36 120.7(4) . . ?
C38 C37 H37 119.7 . . ?
C36 C37 H37 119.7 . . ?
N4 C38 C37 122.6(3) . . ?
N4 C38 H38 118.7 . . ?
C37 C38 H38 118.7 . . ?
N4 C39 C40 123.7(4) . . ?
N4 C39 H39 118.1 . . ?
C40 C39 H39 118.1 . . ?
C39 C40 C36 119.7(3) . . ?
C39 C40 H40 120.1 . . ?
C36 C40 H40 120.1 . . ?
O7 C41 O6 124.6(3) . . ?
O7 C41 C42 119.3(3) . . ?
O6 C41 C42 116.1(3) . . ?
C43 C42 C47 118.3(3) . . ?
C43 C42 C41 119.6(3) . . ?
C47 C42 C41 122.0(4) . . ?
C44 C43 C42 121.6(4) . . ?
C44 C43 H43 119.2 . . ?
C42 C43 H43 119.2 . . ?
C45 C44 C43 119.2(4) . . ?
C45 C44 H44 120.4 . . ?
C43 C44 H44 120.4 . . ?
C44 C45 C46 120.5(4) . . ?
C44 C45 H45 119.7 . . ?
C46 C45 H45 119.7 . . ?
C45 C46 C47 120.7(4) . . ?
C45 C46 H46 119.6 . . ?
C47 C46 H46 119.6 . . ?
O8 C47 C46 123.1(3) . . ?
O8 C47 C42 117.3(3) . . ?
C46 C47 C42 119.6(4) . . ?
O8 C48 C49 116.2(3) . . ?
O8 C48 C53 123.2(3) . . ?
C49 C48 C53 120.5(3) . . ?
C50 C49 C48 120.5(3) . . ?
C50 C49 H49 119.7 . . ?
C48 C49 H49 119.7 . . ?
C49 C50 C51 119.7(3) . . ?
C49 C50 H50 120.1 . . ?
C51 C50 H50 120.1 . . ?
C52 C51 C50 119.2(4) . . ?
C52 C51 H51 120.4 . . ?
C50 C51 H51 120.4 . . ?
C51 C52 C53 122.6(3) . . ?
C51 C52 H52 118.7 . . ?
C53 C52 H52 118.7 . . ?
C52 C53 C48 117.5(3) . . ?
C52 C53 C54 117.2(3) . . ?
C48 C53 C54 125.3(3) . . ?
O10 C54 O9 123.0(3) . . ?
O10 C54 C53 119.3(3) . . ?
O9 C54 C53 117.8(3) . . ?
C19 N1 C15 117.1(3) . . ?
C19 N1 Zn1 123.3(2) . . ?
C15 N1 Zn1 119.5(3) . . ?
C25 N2 C26 116.9(3) . . ?
C25 N2 Zn2 121.7(2) . . ?
C26 N2 Zn2 121.2(2) . . ?
C32 N3 C28 117.1(3) . . ?
C32 N3 Zn2 123.0(2) . . ?
C28 N3 Zn2 119.5(2) . . ?
C39 N4 C38 116.6(3) . . ?
C39 N4 Zn1 118.1(3) . 2_735 ?
C38 N4 Zn1 125.2(2) . 2_735 ?
C1 O1 Zn1 138.2(2) . . ?
C7 O3 C8 120.6(2) . . ?
C14 O5 Zn1 115.0(2) . 3_685 ?
C41 O6 Zn2 118.3(2) . . ?
C47 O8 C48 119.3(3) . . ?
C54 O9 Zn2 107.0(2) . 2_745 ?
H11A O11 H11B 110(4) . . ?
O1 Zn1 O5 104.34(10) . 3_685 ?
O1 Zn1 N4 116.99(11) . 2_765 ?
O5 Zn1 N4 110.09(10) 3_685 2_765 ?
O1 Zn1 N1 97.29(11) . . ?
O5 Zn1 N1 116.96(11) 3_685 . ?
N4 Zn1 N1 110.80(11) 2_765 . ?
O6 Zn2 O9 143.66(11) . 2_755 ?
O6 Zn2 N3 95.64(11) . . ?
O9 Zn2 N3 106.02(11) 2_755 . ?
O6 Zn2 N2 104.10(10) . . ?
O9 Zn2 N2 97.03(11) 2_755 . ?
N3 Zn2 N2 107.16(12) . . ?

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 -49.4(5) . . . . ?
O1 C1 C2 C3 128.4(3) . . . . ?
O2 C1 C2 C7 132.2(4) . . . . ?
O1 C1 C2 C7 -50.0(4) . . . . ?
C7 C2 C3 C4 1.9(5) . . . . ?
C1 C2 C3 C4 -176.5(3) . . . . ?
C2 C3 C4 C5 -1.9(5) . . . . ?
C3 C4 C5 C6 0.6(5) . . . . ?
C4 C5 C6 C7 0.7(5) . . . . ?
C5 C6 C7 O3 -179.1(3) . . . . ?
C5 C6 C7 C2 -0.7(5) . . . . ?
C3 C2 C7 C6 -0.6(5) . . . . ?
C1 C2 C7 C6 177.8(3) . . . . ?
C3 C2 C7 O3 177.9(3) . . . . ?
C1 C2 C7 O3 -3.7(5) . . . . ?
C13 C8 C9 C10 -0.4(5) . . . . ?
O3 C8 C9 C10 170.1(3) . . . . ?
C8 C9 C10 C11 -1.7(5) . . . . ?
C9 C10 C11 C12 1.5(6) . . . . ?
C10 C11 C12 C13 0.8(5) . . . . ?
C9 C8 C13 C12 2.6(5) . . . . ?
O3 C8 C13 C12 -168.0(3) . . . . ?
C9 C8 C13 C14 -177.2(3) . . . . ?
O3 C8 C13 C14 12.2(5) . . . . ?
C11 C12 C13 C8 -2.8(5) . . . . ?
C11 C12 C13 C14 177.0(3) . . . . ?
C8 C13 C14 O4 61.6(4) . . . . ?
C12 C13 C14 O4 -118.2(4) . . . . ?
C8 C13 C14 O5 -119.2(4) . . . . ?
C12 C13 C14 O5 61.1(4) . . . . ?
N1 C15 C16 C17 2.2(5) . . . . ?
C15 C16 C17 C18 -0.3(5) . . . . ?
C15 C16 C17 C20 178.7(3) . . . . ?
C16 C17 C18 C19 -1.1(5) . . . . ?
C20 C17 C18 C19 179.9(3) . . . . ?
C17 C18 C19 N1 0.7(5) . . . . ?
C18 C17 C20 C21 -150.4(3) . . . . ?
C16 C17 C20 C21 30.7(5) . . . . ?
C17 C20 C21 C22 164.7(3) . . . . ?
C20 C21 C22 C23 173.0(3) . . . . ?
C21 C22 C23 C27 86.0(4) . . . . ?
C21 C22 C23 C24 -92.6(4) . . . . ?
C27 C23 C24 C25 -1.2(6) . . . . ?
C22 C23 C24 C25 177.5(3) . . . . ?
C23 C24 C25 N2 0.4(6) . . . . ?
C24 C23 C27 C26 1.2(6) . . . . ?
C22 C23 C27 C26 -177.5(3) . . . . ?
N2 C26 C27 C23 -0.5(6) . . . . ?
N3 C28 C29 C30 0.8(6) . . . . ?
C28 C29 C30 C31 -0.4(5) . . . . ?
C28 C29 C30 C33 -179.3(3) . . . . ?
C29 C30 C31 C32 0.1(6) . . . . ?
C33 C30 C31 C32 178.9(4) . . . . ?
C30 C31 C32 N3 -0.1(6) . . . . ?
C29 C30 C33 C34 79.1(5) . . . . ?
C31 C30 C33 C34 -99.7(4) . . . . ?
C30 C33 C34 C35 -165.4(3) . . . . ?
C33 C34 C35 C36 -172.0(3) . . . . ?
C34 C35 C36 C37 162.9(3) . . . . ?
C34 C35 C36 C40 -16.3(5) . . . . ?
C40 C36 C37 C38 0.9(5) . . . . ?
C35 C36 C37 C38 -178.3(3) . . . . ?
C36 C37 C38 N4 -0.5(5) . . . . ?
N4 C39 C40 C36 -1.5(5) . . . . ?
C37 C36 C40 C39 0.0(5) . . . . ?
C35 C36 C40 C39 179.2(3) . . . . ?
O7 C41 C42 C43 43.5(5) . . . . ?
O6 C41 C42 C43 -136.3(4) . . . . ?
O7 C41 C42 C47 -132.7(4) . . . . ?
O6 C41 C42 C47 47.5(5) . . . . ?
C47 C42 C43 C44 -0.5(5) . . . . ?
C41 C42 C43 C44 -176.9(3) . . . . ?
C42 C43 C44 C45 2.4(6) . . . . ?
C43 C44 C45 C46 -2.0(6) . . . . ?
C44 C45 C46 C47 -0.2(6) . . . . ?
C45 C46 C47 O8 179.6(3) . . . . ?
C45 C46 C47 C42 2.1(5) . . . . ?
C43 C42 C47 O8 -179.4(3) . . . . ?
C41 C42 C47 O8 -3.1(5) . . . . ?
C43 C42 C47 C46 -1.7(5) . . . . ?
C41 C42 C47 C46 174.6(3) . . . . ?
O8 C48 C49 C50 -175.5(3) . . . . ?
C53 C48 C49 C50 1.5(5) . . . . ?
C48 C49 C50 C51 -0.6(5) . . . . ?
C49 C50 C51 C52 -0.2(5) . . . . ?
C50 C51 C52 C53 0.1(6) . . . . ?
C51 C52 C53 C48 0.8(5) . . . . ?
C51 C52 C53 C54 -179.7(3) . . . . ?
O8 C48 C53 C52 175.3(3) . . . . ?
C49 C48 C53 C52 -1.5(5) . . . . ?
O8 C48 C53 C54 -4.2(5) . . . . ?
C49 C48 C53 C54 179.0(3) . . . . ?
C52 C53 C54 O10 15.2(5) . . . . ?
C48 C53 C54 O10 -165.2(4) . . . . ?
C52 C53 C54 O9 -164.7(3) . . . . ?
C48 C53 C54 O9 14.9(5) . . . . ?
C18 C19 N1 C15 1.1(5) . . . . ?
C18 C19 N1 Zn1 176.1(2) . . . . ?
C16 C15 N1 C19 -2.6(5) . . . . ?
C16 C15 N1 Zn1 -177.8(2) . . . . ?
C24 C25 N2 C26 0.3(6) . . . . ?
C24 C25 N2 Zn2 -173.7(3) . . . . ?
C27 C26 N2 C25 -0.3(5) . . . . ?
C27 C26 N2 Zn2 173.7(3) . . . . ?
C31 C32 N3 C28 0.5(6) . . . . ?
C31 C32 N3 Zn2 -172.2(3) . . . . ?
C29 C28 N3 C32 -0.8(5) . . . . ?
C29 C28 N3 Zn2 172.2(3) . . . . ?
C40 C39 N4 C38 2.0(5) . . . . ?
C40 C39 N4 Zn1 -175.3(3) . . . 2_735 ?
C37 C38 N4 C39 -1.0(5) . . . . ?
C37 C38 N4 Zn1 176.1(2) . . . 2_735 ?
O2 C1 O1 Zn1 -7.9(6) . . . . ?
C2 C1 O1 Zn1 174.4(2) . . . . ?
C6 C7 O3 C8 8.4(5) . . . . ?
C2 C7 O3 C8 -170.0(3) . . . . ?
C9 C8 O3 C7 86.5(4) . . . . ?
C13 C8 O3 C7 -102.7(4) . . . . ?
O4 C14 O5 Zn1 -0.7(4) . . . 3_685 ?
C13 C14 O5 Zn1 -179.9(2) . . . 3_685 ?
O7 C41 O6 Zn2 16.0(5) . . . . ?
C42 C41 O6 Zn2 -164.3(2) . . . . ?
C46 C47 O8 C48 -9.7(5) . . . . ?
C42 C47 O8 C48 167.8(3) . . . . ?
C49 C48 O8 C47 -90.4(4) . . . . ?
C53 C48 O8 C47 92.7(4) . . . . ?
O10 C54 O9 Zn2 6.2(4) . . . 2_745 ?
C53 C54 O9 Zn2 -173.9(2) . . . 2_745 ?

_refine_diff_density_max         0.477
_refine_diff_density_min         -0.700
_refine_diff_density_rms         0.089

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

data_5
_database_code_depnum_ccdc_archive 'CCDC 1465154'
_audit_update_record             
;
2016-06-24 deposited with the CCDC.
2016-07-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/8
_shelx_SHELXL_version_number     2014/8
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C27 H24 N2 O6 Zn'
_chemical_formula_weight         537.85

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      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                   9.2720(16)
_cell_length_b                   12.259(2)
_cell_length_c                   21.112(4)
_cell_angle_alpha                90
_cell_angle_beta                 101.067(3)
_cell_angle_gamma                90
_cell_volume                     2355.0(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    3025
_cell_measurement_theta_min      1.93
_cell_measurement_theta_max      25.25

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.517
_exptl_crystal_F_000             1112
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    1.090
_shelx_estimated_absorpt_T_min   0.828
_shelx_estimated_absorpt_T_max   0.899
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_correction_T_min  0.8279
_exptl_absorpt_correction_T_max  0.8988
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            13127
_diffrn_reflns_av_unetI/netI     0.0764
_diffrn_reflns_av_R_equivalents  0.0672
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.930
_diffrn_reflns_theta_max         25.247
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             4268
_reflns_number_gt                3163
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2014/8 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0212P)²+3.7967P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4268
_refine_ls_number_parameters     333
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0726
_refine_ls_R_factor_gt           0.0484
_refine_ls_wR_factor_ref         0.1027
_refine_ls_wR_factor_gt          0.0934
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      1.037
_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
C1 C 0.6856(4) 0.7997(3) 0.60703(18) 0.0162(8) Uani 1 1 d . . . . .
C2 C 0.8170(4) 0.8300(3) 0.65797(17) 0.0145(8) Uani 1 1 d . . . . .
C3 C 0.9187(4) 0.7496(3) 0.68251(19) 0.0203(9) Uani 1 1 d . . . . .
H3 H 0.9041 0.6772 0.6665 0.024 Uiso 1 1 calc R U . . .
C4 C 1.0404(4) 0.7726(3) 0.7296(2) 0.0237(9) Uani 1 1 d . . . . .
H4 H 1.1080 0.7164 0.7457 0.028 Uiso 1 1 calc R U . . .
C5 C 1.0635(4) 0.8774(3) 0.75299(19) 0.0237(9) Uani 1 1 d . . . . .
H5 H 1.1473 0.8934 0.7852 0.028 Uiso 1 1 calc R U . . .
C6 C 0.9652(4) 0.9590(3) 0.72973(18) 0.0204(9) Uani 1 1 d . . . . .
H6 H 0.9809 1.0310 0.7462 0.024 Uiso 1 1 calc R U . . .
C7 C 0.8428(4) 0.9358(3) 0.68213(17) 0.0161(8) Uani 1 1 d . . . . .
C8 C 0.6540(4) 1.0672(3) 0.68531(18) 0.0202(9) Uani 1 1 d . . . . .
C9 C 0.6182(5) 1.0195(4) 0.73960(19) 0.0300(10) Uani 1 1 d . . . . .
H9 H 0.6587 0.9509 0.7544 0.036 Uiso 1 1 calc R U . . .
C10 C 0.5217(5) 1.0736(5) 0.7726(2) 0.0551(17) Uani 1 1 d . . . . .
H10 H 0.4938 1.0405 0.8091 0.066 Uiso 1 1 calc R U . . .
C11 C 0.4670(6) 1.1750(5) 0.7520(2) 0.0590(17) Uani 1 1 d . . . . .
H11 H 0.4052 1.2132 0.7754 0.071 Uiso 1 1 calc R U . . .
C12 C 0.5023(5) 1.2204(4) 0.6974(2) 0.0424(13) Uani 1 1 d . . . . .
H12 H 0.4649 1.2905 0.6838 0.051 Uiso 1 1 calc R U . . .
C13 C 0.5915(4) 1.1662(3) 0.66163(18) 0.0229(9) Uani 1 1 d . . . . .
C14 C 0.6036(4) 1.2136(3) 0.5970(2) 0.0218(9) Uani 1 1 d . . . . .
C15 C 0.2040(4) 0.6739(3) 0.58968(18) 0.0200(9) Uani 1 1 d . . . . .
H15 H 0.1573 0.7384 0.6005 0.024 Uiso 1 1 calc R U . . .
C16 C 0.1513(4) 0.5746(3) 0.60546(19) 0.0213(9) Uani 1 1 d . . . . .
H16 H 0.0687 0.5714 0.6260 0.026 Uiso 1 1 calc R U . . .
C17 C 0.2191(4) 0.4794(3) 0.59134(18) 0.0170(8) Uani 1 1 d . . . . .
C18 C 0.3368(5) 0.4893(3) 0.5612(2) 0.0257(10) Uani 1 1 d . . . . .
H18 H 0.3861 0.4260 0.5505 0.031 Uiso 1 1 calc R U . . .
C19 C 0.3835(5) 0.5912(3) 0.5465(2) 0.0260(10) Uani 1 1 d . . . . .
H19 H 0.4660 0.5962 0.5260 0.031 Uiso 1 1 calc R U . . .
C20 C 0.1652(4) 0.3693(3) 0.60804(19) 0.0196(9) Uani 1 1 d . . . . .
H20A H 0.1399 0.3726 0.6515 0.024 Uiso 1 1 calc R U . . .
H20B H 0.2451 0.3152 0.6095 0.024 Uiso 1 1 calc R U . . .
C21 C 0.0313(4) 0.3320(3) 0.55945(19) 0.0190(8) Uani 1 1 d . . . . .
H21A H 0.0555 0.3309 0.5158 0.023 Uiso 1 1 calc R U . . .
H21B H -0.0499 0.3846 0.5590 0.023 Uiso 1 1 calc R U . . .
C22 C -0.0187(4) 0.2185(3) 0.5759(2) 0.0215(9) Uani 1 1 d . . . . .
H22A H -0.0354 0.2188 0.6208 0.026 Uiso 1 1 calc R U . . .
H22B H -0.1135 0.2016 0.5471 0.026 Uiso 1 1 calc R U . . .
C23 C 0.0902(4) 0.1300(3) 0.56919(19) 0.0163(8) Uani 1 1 d . . . . .
C24 C 0.1593(4) 0.0681(3) 0.62093(19) 0.0210(9) Uani 1 1 d . . . . .
H24 H 0.1443 0.0844 0.6632 0.025 Uiso 1 1 calc R U . . .
C25 C 0.2500(4) -0.0173(3) 0.61157(19) 0.0232(9) Uani 1 1 d . . . . .
H25 H 0.2963 -0.0586 0.6479 0.028 Uiso 1 1 calc R U . . .
C26 C 0.2137(4) 0.0192(3) 0.50289(18) 0.0162(8) Uani 1 1 d . . . . .
H26 H 0.2346 0.0041 0.4614 0.019 Uiso 1 1 calc R U . . .
C27 C 0.1221(4) 0.1048(3) 0.50921(19) 0.0171(8) Uani 1 1 d . . . . .
H27 H 0.0804 0.1469 0.4725 0.021 Uiso 1 1 calc R U . . .
N1 N 0.3181(3) 0.6836(2) 0.55974(15) 0.0163(7) Uani 1 1 d . . . . .
N2 N 0.2753(3) -0.0440(2) 0.55281(15) 0.0156(7) Uani 1 1 d . . . . .
O1 O 0.5723(3) 0.8596(2) 0.60502(13) 0.0212(6) Uani 1 1 d . . . . .
O2 O 0.6918(3) 0.7200(2) 0.57176(13) 0.0229(6) Uani 1 1 d . . . . .
O3 O 0.7566(3) 1.02242(19) 0.65374(12) 0.0183(6) Uani 1 1 d . . . . .
O4 O 0.6178(3) 1.3122(2) 0.59062(15) 0.0391(8) Uani 1 1 d . . . . .
O5 O 0.5903(3) 1.14328(19) 0.55148(12) 0.0192(6) Uani 1 1 d . . . . .
O6 O 0.7793(4) 0.5088(3) 0.61940(17) 0.0419(9) Uani 1 1 d . . . . .
H6A H 0.718(6) 0.452(5) 0.603(3) 0.067(18) Uiso 1 1 d . . . . .
H6B H 0.741(6) 0.568(5) 0.593(3) 0.071(19) Uiso 1 1 d . . . . .
Zn1 Zn 0.40571(5) 0.82757(3) 0.53767(2) 0.01586(13) 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
C1 O2 1.237(4) . ?
C1 O1 1.276(4) . ?
C1 C2 1.508(5) . ?
C2 C3 1.394(5) . ?
C2 C7 1.397(5) . ?
C3 C4 1.382(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.378(5) . ?
C4 H4 0.9500 . ?
C5 C6 1.379(5) . ?
C5 H5 0.9500 . ?
C6 C7 1.393(5) . ?
C6 H6 0.9500 . ?
C7 O3 1.394(4) . ?
C8 O3 1.376(4) . ?
C8 C9 1.382(5) . ?
C8 C13 1.396(5) . ?
C9 C10 1.402(6) . ?
C9 H9 0.9500 . ?
C10 C11 1.380(8) . ?
C10 H10 0.9500 . ?
C11 C12 1.373(7) . ?
C11 H11 0.9500 . ?
C12 C13 1.392(5) . ?
C12 H12 0.9500 . ?
C13 C14 1.506(6) . ?
C14 O4 1.226(5) . ?
C14 O5 1.280(4) . ?
C15 N1 1.338(4) . ?
C15 C16 1.376(5) . ?
C15 H15 0.9500 . ?
C16 C17 1.385(5) . ?
C16 H16 0.9500 . ?
C17 C18 1.370(5) . ?
C17 C20 1.505(5) . ?
C18 C19 1.377(5) . ?
C18 H18 0.9500 . ?
C19 N1 1.340(5) . ?
C19 H19 0.9500 . ?
C20 C21 1.521(5) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.529(5) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.506(5) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.382(5) . ?
C23 C27 1.390(5) . ?
C24 C25 1.380(5) . ?
C24 H24 0.9500 . ?
C25 N2 1.346(5) . ?
C25 H25 0.9500 . ?
C26 N2 1.344(5) . ?
C26 C27 1.372(5) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
N1 Zn1 2.035(3) . ?
N2 Zn1 2.047(3) 1_545 ?
O1 Zn1 1.929(3) . ?
O5 Zn1 1.923(3) 3_676 ?
O6 H6A 0.92(6) . ?
O6 H6B 0.93(6) . ?
Zn1 O5 1.923(3) 3_676 ?
Zn1 N2 2.047(3) 1_565 ?

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 C1 O1 124.6(4) . . ?
O2 C1 C2 120.0(3) . . ?
O1 C1 C2 115.4(3) . . ?
C3 C2 C7 117.7(4) . . ?
C3 C2 C1 119.2(3) . . ?
C7 C2 C1 123.2(3) . . ?
C4 C3 C2 121.6(4) . . ?
C4 C3 H3 119.2 . . ?
C2 C3 H3 119.2 . . ?
C5 C4 C3 119.9(4) . . ?
C5 C4 H4 120.1 . . ?
C3 C4 H4 120.1 . . ?
C4 C5 C6 120.1(4) . . ?
C4 C5 H5 119.9 . . ?
C6 C5 H5 119.9 . . ?
C5 C6 C7 120.0(4) . . ?
C5 C6 H6 120.0 . . ?
C7 C6 H6 120.0 . . ?
C6 C7 O3 118.3(3) . . ?
C6 C7 C2 120.8(3) . . ?
O3 C7 C2 120.4(3) . . ?
O3 C8 C9 122.1(4) . . ?
O3 C8 C13 116.8(3) . . ?
C9 C8 C13 121.0(4) . . ?
C8 C9 C10 119.3(4) . . ?
C8 C9 H9 120.3 . . ?
C10 C9 H9 120.3 . . ?
C11 C10 C9 120.0(5) . . ?
C11 C10 H10 120.0 . . ?
C9 C10 H10 120.0 . . ?
C12 C11 C10 119.8(4) . . ?
C12 C11 H11 120.1 . . ?
C10 C11 H11 120.1 . . ?
C11 C12 C13 121.6(5) . . ?
C11 C12 H12 119.2 . . ?
C13 C12 H12 119.2 . . ?
C12 C13 C8 118.0(4) . . ?
C12 C13 C14 117.6(4) . . ?
C8 C13 C14 124.2(3) . . ?
O4 C14 O5 125.3(4) . . ?
O4 C14 C13 120.6(4) . . ?
O5 C14 C13 114.1(3) . . ?
N1 C15 C16 122.8(3) . . ?
N1 C15 H15 118.6 . . ?
C16 C15 H15 118.6 . . ?
C15 C16 C17 119.8(3) . . ?
C15 C16 H16 120.1 . . ?
C17 C16 H16 120.1 . . ?
C18 C17 C16 117.4(3) . . ?
C18 C17 C20 121.2(3) . . ?
C16 C17 C20 121.4(3) . . ?
C17 C18 C19 119.9(4) . . ?
C17 C18 H18 120.0 . . ?
C19 C18 H18 120.0 . . ?
N1 C19 C18 123.0(4) . . ?
N1 C19 H19 118.5 . . ?
C18 C19 H19 118.5 . . ?
C17 C20 C21 112.1(3) . . ?
C17 C20 H20A 109.2 . . ?
C21 C20 H20A 109.2 . . ?
C17 C20 H20B 109.2 . . ?
C21 C20 H20B 109.2 . . ?
H20A C20 H20B 107.9 . . ?
C20 C21 C22 111.4(3) . . ?
C20 C21 H21A 109.4 . . ?
C22 C21 H21A 109.4 . . ?
C20 C21 H21B 109.4 . . ?
C22 C21 H21B 109.4 . . ?
H21A C21 H21B 108.0 . . ?
C23 C22 C21 113.4(3) . . ?
C23 C22 H22A 108.9 . . ?
C21 C22 H22A 108.9 . . ?
C23 C22 H22B 108.9 . . ?
C21 C22 H22B 108.9 . . ?
H22A C22 H22B 107.7 . . ?
C24 C23 C27 116.8(3) . . ?
C24 C23 C22 122.6(3) . . ?
C27 C23 C22 120.6(4) . . ?
C25 C24 C23 120.4(4) . . ?
C25 C24 H24 119.8 . . ?
C23 C24 H24 119.8 . . ?
N2 C25 C24 122.3(4) . . ?
N2 C25 H25 118.8 . . ?
C24 C25 H25 118.8 . . ?
N2 C26 C27 122.8(3) . . ?
N2 C26 H26 118.6 . . ?
C27 C26 H26 118.6 . . ?
C26 C27 C23 120.2(4) . . ?
C26 C27 H27 119.9 . . ?
C23 C27 H27 119.9 . . ?
C15 N1 C19 117.1(3) . . ?
C15 N1 Zn1 124.9(2) . . ?
C19 N1 Zn1 118.0(2) . . ?
C26 N2 C25 117.3(3) . . ?
C26 N2 Zn1 119.7(2) . 1_545 ?
C25 N2 Zn1 122.9(3) . 1_545 ?
C1 O1 Zn1 116.5(2) . . ?
C8 O3 C7 119.2(3) . . ?
C14 O5 Zn1 126.4(2) . 3_676 ?
H6A O6 H6B 103(5) . . ?
O5 Zn1 O1 121.38(11) 3_676 . ?
O5 Zn1 N1 117.96(11) 3_676 . ?
O1 Zn1 N1 107.84(12) . . ?
O5 Zn1 N2 97.64(11) 3_676 1_565 ?
O1 Zn1 N2 98.16(11) . 1_565 ?
N1 Zn1 N2 110.95(12) . 1_565 ?

_refine_diff_density_max         0.445
_refine_diff_density_min         -0.609
_refine_diff_density_rms         0.086

####################################################################### 
# 
# 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_6
_database_code_depnum_ccdc_archive 'CCDC 1465155'
_audit_update_record             
;
2016-06-24 deposited with the CCDC.
2016-07-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/8
_shelx_SHELXL_version_number     2014/8
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C22 H20 Cu N6 O4'
_chemical_formula_weight         495.98

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'
Cu Cu 0.3201 1.2651 '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                   10.2363(14)
_cell_length_b                   17.779(3)
_cell_length_c                   12.1196(17)
_cell_angle_alpha                90
_cell_angle_beta                 109.452(2)
_cell_angle_gamma                90
_cell_volume                     2079.7(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    3265
_cell_measurement_theta_min      2.11
_cell_measurement_theta_max      27.50

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.584
_exptl_crystal_F_000             1020
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    1.095
_shelx_estimated_absorpt_T_min   0.880
_shelx_estimated_absorpt_T_max   0.937
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_correction_T_min  0.8798
_exptl_absorpt_correction_T_max  0.9372
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?


_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            13945
_diffrn_reflns_av_unetI/netI     0.0997
_diffrn_reflns_av_R_equivalents  0.0810
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.110
_diffrn_reflns_theta_max         27.495
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             4757
_reflns_number_gt                3060
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2014/8 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0018P)²+0.2080P] 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         4757
_refine_ls_number_parameters     298
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0888
_refine_ls_R_factor_gt           0.0480
_refine_ls_wR_factor_ref         0.0746
_refine_ls_wR_factor_gt          0.0664
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_restrained_S_all      1.061
_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
C1 C 0.5051(3) 0.14762(17) 0.4480(3) 0.0122(7) Uani 1 1 d . . . . .
C2 C 0.5610(3) 0.09144(17) 0.3821(3) 0.0094(7) Uani 1 1 d . . . . .
C3 C 0.7058(3) 0.08677(17) 0.4125(3) 0.0128(7) Uani 1 1 d . . . . .
H3 H 0.7631 0.1168 0.4747 0.015 Uiso 1 1 calc R U . . .
C4 C 0.7659(3) 0.03888(18) 0.3528(3) 0.0168(8) Uani 1 1 d . . . . .
H4 H 0.8638 0.0368 0.3735 0.020 Uiso 1 1 calc R U . . .
C5 C 0.6838(3) -0.00562(18) 0.2636(3) 0.0166(8) Uani 1 1 d . . . . .
H5 H 0.7248 -0.0389 0.2231 0.020 Uiso 1 1 calc R U . . .
C6 C 0.5401(3) -0.00148(16) 0.2331(3) 0.0122(7) Uani 1 1 d . . . . .
H6 H 0.4835 -0.0324 0.1718 0.015 Uiso 1 1 calc R U . . .
C7 C 0.4783(3) 0.04711(17) 0.2909(3) 0.0098(7) Uani 1 1 d . . . . .
C8 C 0.3230(3) 0.04548(16) 0.2564(3) 0.0105(7) Uani 1 1 d . . . . .
C9 C 0.2637(3) 0.01480(16) 0.3337(3) 0.0122(7) Uani 1 1 d . . . . .
H9 H 0.3218 -0.0016 0.4086 0.015 Uiso 1 1 calc R U . . .
C10 C 0.1207(3) 0.00751(17) 0.3039(3) 0.0142(7) Uani 1 1 d . . . . .
H10 H 0.0818 -0.0126 0.3586 0.017 Uiso 1 1 calc R U . . .
C11 C 0.0358(3) 0.02970(17) 0.1941(3) 0.0160(8) Uani 1 1 d . . . . .
H11 H -0.0618 0.0237 0.1722 0.019 Uiso 1 1 calc R U . . .
C12 C 0.0935(3) 0.06076(17) 0.1159(3) 0.0151(7) Uani 1 1 d . . . . .
H12 H 0.0349 0.0764 0.0408 0.018 Uiso 1 1 calc R U . . .
C13 C 0.2373(3) 0.06939(16) 0.1466(3) 0.0106(7) Uani 1 1 d . . . . .
C14 C 0.2908(2) 0.11279(16) 0.0628(3) 0.0132(7) Uani 1 1 d D U . . .
C15 C 0.5884(3) 0.30232(17) 0.3661(3) 0.0151(7) Uani 1 1 d . . . . .
H15 H 0.5449 0.2692 0.3030 0.018 Uiso 1 1 calc R U . . .
C16 C 0.6369(3) 0.36775(17) 0.5197(3) 0.0145(7) Uani 1 1 d . . . . .
H16 H 0.6305 0.3897 0.5893 0.017 Uiso 1 1 calc R U . . .
C17 C 0.7917(3) 0.33984(17) 0.3050(3) 0.0146(7) Uani 1 1 d . . . . .
H17A H 0.8749 0.3711 0.3418 0.018 Uiso 1 1 calc R U . . .
H17B H 0.7389 0.3629 0.2289 0.018 Uiso 1 1 calc R U . . .
C18 C 0.8363(3) 0.26149(18) 0.2846(3) 0.0193(8) Uani 1 1 d . . . . .
H18A H 0.7538 0.2285 0.2569 0.023 Uiso 1 1 calc R U . . .
H18B H 0.8988 0.2408 0.3594 0.023 Uiso 1 1 calc R U . . .
C19 C 0.9115(3) 0.26144(18) 0.1937(3) 0.0174(7) Uani 1 1 d . . . . .
H19A H 0.9372 0.2092 0.1812 0.021 Uiso 1 1 calc R U . . .
H19B H 0.8481 0.2807 0.1182 0.021 Uiso 1 1 calc R U . . .
C20 C 1.0415(3) 0.30994(18) 0.2333(3) 0.0169(8) Uani 1 1 d . . . . .
H20A H 1.0157 0.3621 0.2458 0.020 Uiso 1 1 calc R U . . .
H20B H 1.1047 0.2907 0.3089 0.020 Uiso 1 1 calc R U . . .
C21 C 1.2210(3) 0.26860(18) 0.1469(3) 0.0134(7) Uani 1 1 d . . . . .
H21 H 1.2673 0.2330 0.2053 0.016 Uiso 1 1 calc R U . . .
C22 C 1.1606(3) 0.33783(18) -0.0026(3) 0.0159(8) Uani 1 1 d . . . . .
H22 H 1.1591 0.3608 -0.0738 0.019 Uiso 1 1 calc R U . . .
Cu1 Cu 0.39673(4) 0.26673(2) 0.50053(3) 0.01170(10) Uani 1 1 d . . . . .
N1 N 0.5409(2) 0.31866(14) 0.4528(2) 0.0128(6) Uani 1 1 d . . . . .
N2 N 0.7051(2) 0.33906(14) 0.3808(2) 0.0120(6) Uani 1 1 d . . . . .
N3 N 0.7394(2) 0.38230(14) 0.4798(2) 0.0157(6) Uani 1 1 d . . . . .
N4 N 1.1140(2) 0.31018(14) 0.1475(2) 0.0131(6) Uani 1 1 d . . . . .
N5 N 1.0716(2) 0.35541(14) 0.0515(2) 0.0170(6) Uani 1 1 d . . . . .
N6 N 1.2540(2) 0.28441(14) 0.0518(2) 0.0129(6) Uani 1 1 d . . . . .
O1 O 0.39483(19) 0.18480(11) 0.38959(18) 0.0113(5) Uani 1 1 d . . . . .
O2 O 0.5690(2) 0.16066(12) 0.55194(18) 0.0189(5) Uani 1 1 d . . . . .
O3 O 0.39851(18) 0.15300(11) 0.11015(18) 0.0140(5) Uani 1 1 d D U . . .
O4 O 0.2238(2) 0.11253(13) -0.04409(19) 0.0233(6) 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
C1 O2 1.232(3) . ?
C1 O1 1.296(3) . ?
C1 C2 1.506(4) . ?
C2 C7 1.392(4) . ?
C2 C3 1.405(4) . ?
C3 C4 1.387(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.377(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.394(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.390(4) . ?
C6 H6 0.9500 . ?
C7 C8 1.503(4) . ?
C8 C9 1.387(4) . ?
C8 C13 1.394(4) . ?
C9 C10 1.391(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.383(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.387(4) . ?
C11 H11 0.9500 . ?
C12 C13 1.401(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.516(4) . ?
C14 O4 1.248(3) . ?
C14 O3 1.2786(18) . ?
C15 N2 1.321(3) . ?
C15 N1 1.328(3) . ?
C15 H15 0.9500 . ?
C16 N3 1.319(3) . ?
C16 N1 1.362(4) . ?
C16 H16 0.9500 . ?
C17 N2 1.473(3) . ?
C17 C18 1.512(4) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.540(3) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.523(4) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 N4 1.465(3) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 N4 1.324(3) . ?
C21 N6 1.334(3) . ?
C21 H21 0.9500 . ?
C22 N5 1.325(3) . ?
C22 N6 1.353(4) . ?
C22 H22 0.9500 . ?
Cu1 O3 1.946(2) 4_566 ?
Cu1 O1 1.978(2) . ?
Cu1 N1 1.984(2) . ?
Cu1 N6 1.988(2) 4_466 ?
N2 N3 1.369(3) . ?
N4 N5 1.361(3) . ?
N6 Cu1 1.988(2) 4_665 ?
O3 Cu1 1.946(2) 4_565 ?

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 C1 O1 122.1(3) . . ?
O2 C1 C2 120.1(3) . . ?
O1 C1 C2 117.6(3) . . ?
C7 C2 C3 119.0(3) . . ?
C7 C2 C1 124.0(3) . . ?
C3 C2 C1 117.0(3) . . ?
C4 C3 C2 120.8(3) . . ?
C4 C3 H3 119.6 . . ?
C2 C3 H3 119.6 . . ?
C5 C4 C3 120.1(3) . . ?
C5 C4 H4 119.9 . . ?
C3 C4 H4 119.9 . . ?
C4 C5 C6 119.5(3) . . ?
C4 C5 H5 120.3 . . ?
C6 C5 H5 120.3 . . ?
C7 C6 C5 121.1(3) . . ?
C7 C6 H6 119.5 . . ?
C5 C6 H6 119.5 . . ?
C6 C7 C2 119.6(3) . . ?
C6 C7 C8 117.7(3) . . ?
C2 C7 C8 122.6(3) . . ?
C9 C8 C13 119.1(3) . . ?
C9 C8 C7 118.7(3) . . ?
C13 C8 C7 122.0(3) . . ?
C8 C9 C10 121.3(3) . . ?
C8 C9 H9 119.3 . . ?
C10 C9 H9 119.3 . . ?
C11 C10 C9 119.6(3) . . ?
C11 C10 H10 120.2 . . ?
C9 C10 H10 120.2 . . ?
C10 C11 C12 119.8(3) . . ?
C10 C11 H11 120.1 . . ?
C12 C11 H11 120.1 . . ?
C11 C12 C13 120.7(3) . . ?
C11 C12 H12 119.6 . . ?
C13 C12 H12 119.6 . . ?
C8 C13 C12 119.4(3) . . ?
C8 C13 C14 122.8(2) . . ?
C12 C13 C14 117.4(3) . . ?
O4 C14 O3 124.2(3) . . ?
O4 C14 C13 119.8(2) . . ?
O3 C14 C13 115.7(3) . . ?
N2 C15 N1 109.7(3) . . ?
N2 C15 H15 125.1 . . ?
N1 C15 H15 125.1 . . ?
N3 C16 N1 114.3(3) . . ?
N3 C16 H16 122.9 . . ?
N1 C16 H16 122.9 . . ?
N2 C17 C18 111.8(2) . . ?
N2 C17 H17A 109.3 . . ?
C18 C17 H17A 109.3 . . ?
N2 C17 H17B 109.3 . . ?
C18 C17 H17B 109.3 . . ?
H17A C17 H17B 107.9 . . ?
C17 C18 C19 111.6(2) . . ?
C17 C18 H18A 109.3 . . ?
C19 C18 H18A 109.3 . . ?
C17 C18 H18B 109.3 . . ?
C19 C18 H18B 109.3 . . ?
H18A C18 H18B 108.0 . . ?
C20 C19 C18 111.5(2) . . ?
C20 C19 H19A 109.3 . . ?
C18 C19 H19A 109.3 . . ?
C20 C19 H19B 109.3 . . ?
C18 C19 H19B 109.3 . . ?
H19A C19 H19B 108.0 . . ?
N4 C20 C19 111.9(2) . . ?
N4 C20 H20A 109.2 . . ?
C19 C20 H20A 109.2 . . ?
N4 C20 H20B 109.2 . . ?
C19 C20 H20B 109.2 . . ?
H20A C20 H20B 107.9 . . ?
N4 C21 N6 109.5(3) . . ?
N4 C21 H21 125.2 . . ?
N6 C21 H21 125.2 . . ?
N5 C22 N6 114.5(3) . . ?
N5 C22 H22 122.8 . . ?
N6 C22 H22 122.8 . . ?
O3 Cu1 O1 179.75(9) 4_566 . ?
O3 Cu1 N1 91.10(9) 4_566 . ?
O1 Cu1 N1 89.09(9) . . ?
O3 Cu1 N6 87.85(9) 4_566 4_466 ?
O1 Cu1 N6 91.95(9) . 4_466 ?
N1 Cu1 N6 178.77(11) . 4_466 ?
C15 N1 C16 103.3(2) . . ?
C15 N1 Cu1 129.2(2) . . ?
C16 N1 Cu1 125.7(2) . . ?
C15 N2 N3 110.6(2) . . ?
C15 N2 C17 128.7(3) . . ?
N3 N2 C17 120.6(2) . . ?
C16 N3 N2 102.0(2) . . ?
C21 N4 N5 110.7(2) . . ?
C21 N4 C20 128.2(3) . . ?
N5 N4 C20 121.1(2) . . ?
C22 N5 N4 102.0(2) . . ?
C21 N6 C22 103.2(2) . . ?
C21 N6 Cu1 126.7(2) . 4_665 ?
C22 N6 Cu1 129.9(2) . 4_665 ?
C1 O1 Cu1 101.21(19) . . ?
C14 O3 Cu1 107.04(19) . 4_565 ?

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 C7 148.8(3) . . . . ?
O1 C1 C2 C7 -36.1(4) . . . . ?
O2 C1 C2 C3 -34.1(4) . . . . ?
O1 C1 C2 C3 141.0(3) . . . . ?
C7 C2 C3 C4 0.0(5) . . . . ?
C1 C2 C3 C4 -177.2(3) . . . . ?
C2 C3 C4 C5 -0.9(5) . . . . ?
C3 C4 C5 C6 0.7(5) . . . . ?
C4 C5 C6 C7 0.3(5) . . . . ?
C5 C6 C7 C2 -1.1(4) . . . . ?
C5 C6 C7 C8 -177.2(3) . . . . ?
C3 C2 C7 C6 0.9(4) . . . . ?
C1 C2 C7 C6 178.0(3) . . . . ?
C3 C2 C7 C8 176.8(3) . . . . ?
C1 C2 C7 C8 -6.1(5) . . . . ?
C6 C7 C8 C9 108.6(3) . . . . ?
C2 C7 C8 C9 -67.3(4) . . . . ?
C6 C7 C8 C13 -67.2(4) . . . . ?
C2 C7 C8 C13 116.9(3) . . . . ?
C13 C8 C9 C10 0.0(4) . . . . ?
C7 C8 C9 C10 -176.0(3) . . . . ?
C8 C9 C10 C11 1.4(5) . . . . ?
C9 C10 C11 C12 -1.7(5) . . . . ?
C10 C11 C12 C13 0.5(5) . . . . ?
C9 C8 C13 C12 -1.1(4) . . . . ?
C7 C8 C13 C12 174.7(3) . . . . ?
C9 C8 C13 C14 171.7(3) . . . . ?
C7 C8 C13 C14 -12.5(4) . . . . ?
C11 C12 C13 C8 0.9(4) . . . . ?
C11 C12 C13 C14 -172.3(3) . . . . ?
C8 C13 C14 O4 157.6(3) . . . . ?
C12 C13 C14 O4 -29.5(4) . . . . ?
C8 C13 C14 O3 -28.2(4) . . . . ?
C12 C13 C14 O3 144.7(3) . . . . ?
N2 C17 C18 C19 173.1(2) . . . . ?
C17 C18 C19 C20 60.3(3) . . . . ?
C18 C19 C20 N4 179.9(2) . . . . ?
N2 C15 N1 C16 0.2(3) . . . . ?
N2 C15 N1 Cu1 -165.2(2) . . . . ?
N3 C16 N1 C15 -0.1(4) . . . . ?
N3 C16 N1 Cu1 166.0(2) . . . . ?
N1 C15 N2 N3 -0.3(4) . . . . ?
N1 C15 N2 C17 -178.1(3) . . . . ?
C18 C17 N2 C15 -56.5(4) . . . . ?
C18 C17 N2 N3 125.9(3) . . . . ?
N1 C16 N3 N2 -0.1(3) . . . . ?
C15 N2 N3 C16 0.2(3) . . . . ?
C17 N2 N3 C16 178.2(2) . . . . ?
N6 C21 N4 N5 0.1(3) . . . . ?
N6 C21 N4 C20 178.3(3) . . . . ?
C19 C20 N4 C21 -97.0(4) . . . . ?
C19 C20 N4 N5 81.0(3) . . . . ?
N6 C22 N5 N4 0.8(3) . . . . ?
C21 N4 N5 C22 -0.5(3) . . . . ?
C20 N4 N5 C22 -178.9(3) . . . . ?
N4 C21 N6 C22 0.3(3) . . . . ?
N4 C21 N6 Cu1 -175.01(19) . . . 4_665 ?
N5 C22 N6 C21 -0.7(4) . . . . ?
N5 C22 N6 Cu1 174.4(2) . . . 4_665 ?
O2 C1 O1 Cu1 9.9(3) . . . . ?
C2 C1 O1 Cu1 -165.0(2) . . . . ?
O4 C14 O3 Cu1 19.0(4) . . . 4_565 ?
C13 C14 O3 Cu1 -155.0(2) . . . 4_565 ?

_refine_diff_density_max         0.539
_refine_diff_density_min         -0.576
_refine_diff_density_rms         0.103

####################################################################### 
# 
# 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_7
_database_code_depnum_ccdc_archive 'CCDC 1465156'
_audit_update_record             
;
2016-06-24 deposited with the CCDC.
2016-07-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/8
_shelx_SHELXL_version_number     2014/8
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C44 H46 Co2 N12 O13'
_chemical_formula_weight         1068.79

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'
Co Co 0.3494 0.9721 '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'

_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                   20.666(9)
_cell_length_b                   14.423(6)
_cell_length_c                   8.174(5)
_cell_angle_alpha                90
_cell_angle_beta                 97.093(8)
_cell_angle_gamma                90
_cell_volume                     2418(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    1432
_cell_measurement_theta_min      1.73
_cell_measurement_theta_max      27.72

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.468
_exptl_crystal_F_000             1104
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    0.762
_shelx_estimated_absorpt_T_min   0.776
_shelx_estimated_absorpt_T_max   0.863
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.7763
_exptl_absorpt_correction_T_max  0.8625
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            8254
_diffrn_reflns_av_unetI/netI     0.0424
_diffrn_reflns_av_R_equivalents  0.0421
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_theta_min         1.726
_diffrn_reflns_theta_max         27.717
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             2844
_reflns_number_gt                2570
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2014/8 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0318P)²+2.2079P] 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         2844
_refine_ls_number_parameters     165
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0345
_refine_ls_R_factor_gt           0.0312
_refine_ls_wR_factor_ref         0.0809
_refine_ls_wR_factor_gt          0.0788
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_restrained_S_all      1.061
_refine_ls_shift/su_max          0.004
_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
C1 C 0.07602(7) 0.79880(11) 1.05227(19) 0.0168(3) Uani 1 1 d . . . . .
C2 C 0.09534(7) 0.72028(11) 0.94555(18) 0.0153(3) Uani 1 1 d . . . . .
C3 C 0.15484(8) 0.67486(12) 0.9934(2) 0.0212(3) Uani 1 1 d . . . . .
H3 H 0.1822 0.6958 1.0881 0.025 Uiso 1 1 calc R U . . .
C4 C 0.17423(9) 0.60044(12) 0.9055(2) 0.0251(4) Uani 1 1 d . . . . .
H4 H 0.2152 0.5717 0.9379 0.030 Uiso 1 1 calc R U . . .
C5 C 0.13407(9) 0.56770(12) 0.7704(2) 0.0249(4) Uani 1 1 d . . . . .
H5 H 0.1468 0.5148 0.7128 0.030 Uiso 1 1 calc R U . . .
C6 C 0.07522(9) 0.61117(11) 0.7175(2) 0.0212(3) Uani 1 1 d . . . . .
H6 H 0.0480 0.5894 0.6231 0.025 Uiso 1 1 calc R U . . .
C7 C 0.05703(7) 0.68716(10) 0.80585(18) 0.0149(3) Uani 1 1 d . . . . .
C15 C 0.14989(7) 0.92404(11) 0.7823(2) 0.0183(3) Uani 1 1 d . . . . .
H15 H 0.1493 0.9428 0.8935 0.022 Uiso 1 1 calc R U . . .
C16 C 0.11718(7) 0.87544(10) 0.54344(19) 0.0133(3) Uani 1 1 d . . . . .
H16 H 0.0914 0.8524 0.4478 0.016 Uiso 1 1 calc R U . . .
C17 C 0.22583(8) 0.87549(10) 0.4343(2) 0.0165(3) Uani 1 1 d . . . . .
H17A H 0.2530 0.9311 0.4227 0.020 Uiso 1 1 calc R U . . .
H17B H 0.2007 0.8624 0.3257 0.020 Uiso 1 1 calc R U . . .
C18 C 0.26959(7) 0.79336(10) 0.48673(19) 0.0152(3) Uani 1 1 d . . . . .
H18A H 0.2976 0.8089 0.5903 0.018 Uiso 1 1 calc R U . . .
H18B H 0.2984 0.7810 0.4009 0.018 Uiso 1 1 calc R U . . .
Co1 Co 0.0000 0.89002(2) 0.7500 0.01008(9) Uani 1 2 d S T P . .
N1 N 0.09545(6) 0.89423(8) 0.68557(16) 0.0127(3) Uani 1 1 d . . . . .
N2 N 0.20334(6) 0.92485(10) 0.70957(17) 0.0196(3) Uani 1 1 d . . . . .
N3 N 0.18088(6) 0.89385(8) 0.55521(16) 0.0133(3) Uani 1 1 d . . . . .
O1 O 0.03679(5) 0.86185(7) 0.98958(13) 0.0144(2) Uani 1 1 d . . . . .
O2 O 0.09975(7) 0.79827(11) 1.19719(16) 0.0409(4) Uani 1 1 d . . . . .
O3 O 0.0000 0.73585(10) 0.7500 0.0161(3) Uani 1 2 d S T P . .
O4 O 0.0000 1.03193(10) 0.7500 0.0157(3) Uani 1 2 d S T P . .
H4A H 0.0155 1.0611 0.6810 0.024 Uiso 1 1 d R U . . .
O5 O 1.0000 0.6246(6) 0.2500 0.136(4) Uani 0.5 2 d S T P . .
H5A H 0.9665 0.6579 0.2447 0.204 Uiso 0.25 1 d R U P . .
H5B H 1.0312 0.6572 0.2221 0.204 Uiso 0.25 1 d R U P . .


_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
C1 O2 1.225(2) . ?
C1 O1 1.2822(19) . ?
C1 C2 1.513(2) . ?
C2 C7 1.391(2) . ?
C2 C3 1.406(2) . ?
C3 C4 1.378(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.381(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.389(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.389(2) . ?
C6 H6 0.9500 . ?
C7 O3 1.3992(17) . ?
C15 N2 1.317(2) . ?
C15 N1 1.362(2) . ?
C15 H15 0.9500 . ?
C16 N1 1.324(2) . ?
C16 N3 1.335(2) . ?
C16 H16 0.9500 . ?
C17 N3 1.4617(19) . ?
C17 C18 1.520(2) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C18 1.520(3) 7_566 ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
Co1 O4 2.0468(17) . ?
Co1 O1 2.0519(15) 2_556 ?
Co1 O1 2.0519(15) . ?
Co1 N1 2.1045(15) 2_556 ?
Co1 N1 2.1045(15) . ?
Co1 O3 2.2236(18) . ?
N2 N3 1.365(2) . ?
O3 C7 1.3992(17) 2_556 ?
O4 H4A 0.8016 . ?
O5 H5A 0.8402 . ?
O5 H5B 0.8512 . ?

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 C1 O1 123.29(15) . . ?
O2 C1 C2 116.76(14) . . ?
O1 C1 C2 119.95(14) . . ?
C7 C2 C3 117.27(14) . . ?
C7 C2 C1 124.49(14) . . ?
C3 C2 C1 118.19(14) . . ?
C4 C3 C2 121.22(17) . . ?
C4 C3 H3 119.4 . . ?
C2 C3 H3 119.4 . . ?
C3 C4 C5 119.93(16) . . ?
C3 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?
C4 C5 C6 120.74(16) . . ?
C4 C5 H5 119.6 . . ?
C6 C5 H5 119.6 . . ?
C5 C6 C7 118.51(17) . . ?
C5 C6 H6 120.7 . . ?
C7 C6 H6 120.7 . . ?
C6 C7 C2 122.29(15) . . ?
C6 C7 O3 119.83(14) . . ?
C2 C7 O3 117.81(13) . . ?
N2 C15 N1 114.80(14) . . ?
N2 C15 H15 122.6 . . ?
N1 C15 H15 122.6 . . ?
N1 C16 N3 109.53(14) . . ?
N1 C16 H16 125.2 . . ?
N3 C16 H16 125.2 . . ?
N3 C17 C18 110.88(12) . . ?
N3 C17 H17A 109.5 . . ?
C18 C17 H17A 109.5 . . ?
N3 C17 H17B 109.5 . . ?
C18 C17 H17B 109.5 . . ?
H17A C17 H17B 108.1 . . ?
C17 C18 C18 111.88(16) . 7_566 ?
C17 C18 H18A 109.2 . . ?
C18 C18 H18A 109.2 7_566 . ?
C17 C18 H18B 109.2 . . ?
C18 C18 H18B 109.2 7_566 . ?
H18A C18 H18B 107.9 . . ?
O4 Co1 O1 101.42(3) . 2_556 ?
O4 Co1 O1 101.42(3) . . ?
O1 Co1 O1 157.16(6) 2_556 . ?
O4 Co1 N1 88.35(3) . 2_556 ?
O1 Co1 N1 89.79(5) 2_556 2_556 ?
O1 Co1 N1 90.87(5) . 2_556 ?
O4 Co1 N1 88.35(3) . . ?
O1 Co1 N1 90.87(5) 2_556 . ?
O1 Co1 N1 89.79(5) . . ?
N1 Co1 N1 176.70(7) 2_556 . ?
O4 Co1 O3 180.0 . . ?
O1 Co1 O3 78.58(3) 2_556 . ?
O1 Co1 O3 78.58(3) . . ?
N1 Co1 O3 91.65(3) 2_556 . ?
N1 Co1 O3 91.65(3) . . ?
C16 N1 C15 103.20(13) . . ?
C16 N1 Co1 130.06(11) . . ?
C15 N1 Co1 126.61(10) . . ?
C15 N2 N3 101.88(13) . . ?
C16 N3 N2 110.59(12) . . ?
C16 N3 C17 128.22(14) . . ?
N2 N3 C17 120.83(13) . . ?
C1 O1 Co1 131.55(10) . . ?
C7 O3 C7 119.75(17) . 2_556 ?
C7 O3 Co1 120.13(8) . . ?
C7 O3 Co1 120.13(8) 2_556 . ?
Co1 O4 H4A 121.7 . . ?
H5A O5 H5B 108.6 . . ?

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 C7 153.04(17) . . . . ?
O1 C1 C2 C7 -27.2(2) . . . . ?
O2 C1 C2 C3 -24.4(2) . . . . ?
O1 C1 C2 C3 155.37(15) . . . . ?
C7 C2 C3 C4 -0.2(2) . . . . ?
C1 C2 C3 C4 177.43(15) . . . . ?
C2 C3 C4 C5 -1.8(3) . . . . ?
C3 C4 C5 C6 2.5(3) . . . . ?
C4 C5 C6 C7 -1.3(3) . . . . ?
C5 C6 C7 C2 -0.7(2) . . . . ?
C5 C6 C7 O3 176.12(14) . . . . ?
C3 C2 C7 C6 1.4(2) . . . . ?
C1 C2 C7 C6 -176.03(15) . . . . ?
C3 C2 C7 O3 -175.46(13) . . . . ?
C1 C2 C7 O3 7.1(2) . . . . ?
N3 C17 C18 C18 56.8(2) . . . 7_566 ?
N3 C16 N1 C15 -0.46(16) . . . . ?
N3 C16 N1 Co1 175.52(10) . . . . ?
N2 C15 N1 C16 0.01(19) . . . . ?
N2 C15 N1 Co1 -176.16(11) . . . . ?
N1 C15 N2 N3 0.43(19) . . . . ?
N1 C16 N3 N2 0.77(17) . . . . ?
N1 C16 N3 C17 173.79(13) . . . . ?
C15 N2 N3 C16 -0.71(17) . . . . ?
C15 N2 N3 C17 -174.33(13) . . . . ?
C18 C17 N3 C16 -105.17(18) . . . . ?
C18 C17 N3 N2 67.23(18) . . . . ?
O2 C1 O1 Co1 170.55(13) . . . . ?
C2 C1 O1 Co1 -9.1(2) . . . . ?
C6 C7 O3 C7 44.07(12) . . . 2_556 ?
C2 C7 O3 C7 -139.01(15) . . . 2_556 ?
C6 C7 O3 Co1 -135.93(12) . . . . ?
C2 C7 O3 Co1 40.99(15) . . . . ?

_refine_diff_density_max         0.392
_refine_diff_density_min         -0.418
_refine_diff_density_rms         0.068

