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

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

data_1
_database_code_depnum_ccdc_archive 'CCDC 1449412'
_audit_update_record             
;
2016-03-20 deposited with the CCDC.
2016-04-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C57 H34 Mn3 N12 O26'
_chemical_formula_sum            'C57 H34 Mn3 N12 O26'
_chemical_formula_weight         1467.78

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 '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/n'
_space_group_name_Hall           '-P 2yn'

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

_cell_length_a                   15.8891(19)
_cell_length_b                   16.737(2)
_cell_length_c                   22.006(3)
_cell_angle_alpha                90
_cell_angle_beta                 90.2715(8)
_cell_angle_gamma                90
_cell_volume                     5852.3(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    7049
_cell_measurement_theta_min      2.56
_cell_measurement_theta_max      26.54

_exptl_crystal_description       block
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.666
_exptl_crystal_F_000             2972
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.220
_exptl_absorpt_coefficient_mu    0.739
_shelx_estimated_absorpt_T_min   0.820
_shelx_estimated_absorpt_T_max   0.854
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.825
_exptl_absorpt_correction_T_max  0.851
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(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            32121
_diffrn_reflns_av_unetI/netI     0.0483
_diffrn_reflns_av_R_equivalents  0.0443
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.529
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        24.999
_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             10293
_reflns_number_gt                7964
_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-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0608P)²+7.4662P] 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         10293
_refine_ls_number_parameters     871
_refine_ls_number_restraints     31
_refine_ls_R_factor_all          0.0657
_refine_ls_R_factor_gt           0.0485
_refine_ls_wR_factor_ref         0.1357
_refine_ls_wR_factor_gt          0.1234
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_restrained_S_all      1.276
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.30444(3) 0.29354(3) 0.33609(2) 0.02912(15) Uani 1 1 d . . . . .
Mn2 Mn 0.38783(3) 0.59132(3) 0.21680(2) 0.02451(14) Uani 1 1 d . . . . .
Mn3 Mn 0.47231(3) 0.42917(3) 0.32669(2) 0.02566(14) Uani 1 1 d . . . . .
N1 N -0.1396(4) 0.3166(5) 0.3948(3) 0.1387(8) Uani 1 1 d . U . . .
N2 N -0.0965(2) 0.2731(2) 0.59585(19) 0.0495(9) Uani 1 1 d . . . . .
N3 N 0.2803(3) 0.4355(2) 0.00608(16) 0.0525(10) Uani 1 1 d . . . . .
N4 N 0.0276(3) 0.4422(3) 0.05994(18) 0.0616(12) Uani 1 1 d . . . . .
N5 N 0.8522(2) 0.5531(2) 0.34914(16) 0.0476(9) Uani 1 1 d . . . . .
N6 N 0.9650(2) 0.4257(2) 0.21741(19) 0.0514(10) Uani 1 1 d . . . . .
N7 N 0.39544(17) 0.61191(19) 0.11639(13) 0.0305(7) Uani 1 1 d . . . . .
N8 N 0.36968(17) 0.64344(19) 0.02050(12) 0.0296(7) Uani 1 1 d . . . . .
N9 N 0.42903(17) 0.63328(18) -0.27483(13) 0.0299(7) Uani 1 1 d . . . . .
N10 N 0.34306(17) 0.66166(19) -0.19961(12) 0.0295(7) Uani 1 1 d . . . . .
N11 N 0.0530(2) 0.8826(2) -0.03398(17) 0.0488(9) Uani 1 1 d . . . . .
N12 N 0.13836(18) 0.78987(18) -0.06973(13) 0.0313(7) Uani 1 1 d . . . . .
O1 O 0.23551(15) 0.34502(19) 0.41371(12) 0.0442(7) Uani 1 1 d . . . . .
O2 O 0.16671(15) 0.32768(18) 0.32884(12) 0.0424(7) Uani 1 1 d . . . . .
O3 O -0.36700(17) 0.51709(18) 0.63573(13) 0.0461(7) Uani 1 1 d . . . . .
O4 O -0.34996(16) 0.40645(18) 0.68977(12) 0.0423(7) Uani 1 1 d D . . . .
O5 O -0.1405(3) 0.2979(5) 0.3440(3) 0.158 Uani 1 1 d . U . . .
O6 O -0.1982(3) 0.2974(4) 0.4193(2) 0.139 Uani 1 1 d . U . . .
O7 O -0.0775(3) 0.2258(2) 0.55638(19) 0.0844(13) Uani 1 1 d . . . . .
O8 O -0.0762(2) 0.2646(2) 0.64831(19) 0.0792(12) Uani 1 1 d . . . . .
O9 O 0.41051(14) 0.46089(15) 0.21599(11) 0.0304(6) Uani 1 1 d . . . . .
O10 O 0.36081(15) 0.36021(16) 0.26764(11) 0.0365(6) Uani 1 1 d . . . . .
O11 O -0.13825(15) 0.28841(17) -0.09586(11) 0.0382(6) Uani 1 1 d . . . . .
O12 O -0.05916(16) 0.18864(15) -0.12542(11) 0.0359(6) Uani 1 1 d . . . . .
O13 O 0.3518(2) 0.4563(3) -0.00387(16) 0.0789(12) Uani 1 1 d . . . . .
O14 O 0.2240(3) 0.4441(4) -0.03019(18) 0.122(2) Uani 1 1 d . . . . .
O15 O 0.0854(3) 0.4857(2) 0.07510(18) 0.0819(12) Uani 1 1 d . . . . .
O16 O -0.0451(3) 0.4532(3) 0.0739(2) 0.1077(18) Uani 1 1 d . . . . .
O17 O 0.54338(14) 0.53365(15) 0.30619(11) 0.0314(6) Uani 1 1 d . . . . .
O18 O 0.52672(14) 0.58820(17) 0.21458(12) 0.0393(7) Uani 1 1 d . . . . .
O19 O 1.22530(15) 0.69041(16) 0.21260(12) 0.0366(6) Uani 1 1 d . . . . .
O20 O 1.25078(14) 0.56153(16) 0.20443(13) 0.0394(6) Uani 1 1 d . . . . .
O21 O 0.8197(2) 0.5771(3) 0.39581(15) 0.0845(13) Uani 1 1 d . . . . .
O22 O 0.9218(2) 0.5253(3) 0.34854(17) 0.0878(14) Uani 1 1 d . . . . .
O23 O 0.8922(2) 0.4105(2) 0.2213(3) 0.1097(19) Uani 1 1 d . . . . .
O24 O 1.0161(2) 0.3737(2) 0.2089(3) 0.0962(16) Uani 1 1 d . . . . .
O1W O 0.41688(18) 0.71740(17) 0.23709(14) 0.0515(8) Uani 1 1 d . . . . .
H1WB H 0.3865 0.7464 0.2166 0.062 Uiso 1 1 d R U . . .
H1WA H 0.4610 0.7356 0.2462 0.062 Uiso 1 1 d R U . . .
O2W O 0.53454(17) 0.44636(17) 0.41929(12) 0.0430(7) Uani 1 1 d . . . . .
H2WA H 0.5391 0.4943 0.4264 0.065 Uiso 1 1 d R U . . .
H2WB H 0.5118 0.4274 0.4548 0.052 Uiso 1 1 d R U . . .
C1 C 0.1675(2) 0.3418(2) 0.38486(17) 0.0320(8) Uani 1 1 d . . . . .
C2 C 0.0867(2) 0.3525(2) 0.41839(17) 0.0326(8) Uani 1 1 d . . . . .
C3 C 0.0104(2) 0.3346(3) 0.39113(17) 0.0423(10) Uani 1 1 d . . . . .
H3 H 0.0082 0.3192 0.3505 0.051 Uiso 1 1 calc R U . . .
C4 C -0.0626(2) 0.3399(3) 0.42516(18) 0.0443(10) Uani 1 1 d . . . . .
C5 C -0.0628(2) 0.3644(3) 0.48510(18) 0.0381(9) Uani 1 1 d . . . . .
C6 C 0.0147(3) 0.3826(3) 0.51078(19) 0.0495(11) Uani 1 1 d . . . . .
H6 H 0.0172 0.3999 0.5509 0.059 Uiso 1 1 calc R U . . .
C7 C 0.0879(2) 0.3758(3) 0.47838(19) 0.0464(11) Uani 1 1 d . . . . .
H7 H 0.1390 0.3870 0.4972 0.056 Uiso 1 1 calc R U . . .
C8 C -0.1392(2) 0.3776(3) 0.52321(17) 0.0383(9) Uani 1 1 d . . . . .
C9 C -0.1950(3) 0.4382(3) 0.5080(2) 0.0534(12) Uani 1 1 d . . . . .
H9 H -0.1897 0.4642 0.4708 0.064 Uiso 1 1 calc R U . . .
C10 C -0.2584(3) 0.4604(3) 0.54753(19) 0.0485(11) Uani 1 1 d . . . . .
H10 H -0.2960 0.5004 0.5362 0.058 Uiso 1 1 calc R U . . .
C11 C -0.2665(2) 0.4240(2) 0.60343(16) 0.0325(8) Uani 1 1 d . . . . .
C12 C -0.2125(2) 0.3623(2) 0.61891(16) 0.0330(8) Uani 1 1 d . . . . .
H12 H -0.2178 0.3362 0.6560 0.040 Uiso 1 1 calc R U . . .
C13 C -0.1508(2) 0.3402(2) 0.57867(17) 0.0341(9) Uani 1 1 d . . . . .
C14 C -0.3331(2) 0.4513(2) 0.64717(16) 0.0300(8) Uani 1 1 d . . . . .
C15 C 0.3599(2) 0.4036(2) 0.22085(15) 0.0244(7) Uani 1 1 d . . . . .
C16 C 0.3009(2) 0.3855(2) 0.16997(15) 0.0269(8) Uani 1 1 d . . . . .
C17 C 0.2317(2) 0.3371(2) 0.17831(16) 0.0343(9) Uani 1 1 d . . . . .
H17 H 0.2221 0.3142 0.2162 0.041 Uiso 1 1 calc R U . . .
C18 C 0.1764(2) 0.3223(3) 0.13111(17) 0.0392(9) Uani 1 1 d . . . . .
H18 H 0.1301 0.2895 0.1377 0.047 Uiso 1 1 calc R U . . .
C19 C 0.1884(2) 0.3552(2) 0.07405(16) 0.0338(8) Uani 1 1 d . . . . .
C20 C 0.2603(2) 0.4015(2) 0.06576(16) 0.0335(8) Uani 1 1 d . . . . .
C21 C 0.3159(2) 0.4171(2) 0.11257(16) 0.0292(8) Uani 1 1 d . . . . .
H21 H 0.3632 0.4486 0.1058 0.035 Uiso 1 1 calc R U . . .
C22 C 0.1245(2) 0.3354(2) 0.02581(16) 0.0356(9) Uani 1 1 d . . . . .
C23 C 0.1385(2) 0.2710(3) -0.01132(19) 0.0470(11) Uani 1 1 d . . . . .
H23 H 0.1902 0.2450 -0.0097 0.056 Uiso 1 1 calc R U . . .
C24 C 0.0768(2) 0.2437(3) -0.05144(18) 0.0440(10) Uani 1 1 d . . . . .
H24 H 0.0877 0.2003 -0.0765 0.053 Uiso 1 1 calc R U . . .
C25 C -0.0009(2) 0.2812(2) -0.05401(15) 0.0293(8) Uani 1 1 d . . . . .
C26 C -0.0158(2) 0.3460(2) -0.01658(17) 0.0360(9) Uani 1 1 d . . . . .
H26 H -0.0677 0.3717 -0.0176 0.043 Uiso 1 1 calc R U . . .
C27 C 0.0463(2) 0.3722(2) 0.02198(17) 0.0360(9) Uani 1 1 d . . . . .
C28 C -0.0699(2) 0.2511(2) -0.09406(15) 0.0298(8) Uani 1 1 d . . . . .
C29 C 0.5710(2) 0.5616(2) 0.25700(17) 0.0279(8) Uani 1 1 d . . . . .
C30 C 0.6648(2) 0.5628(2) 0.24914(16) 0.0283(8) Uani 1 1 d . . . . .
C31 C 0.7029(2) 0.5684(3) 0.19265(18) 0.0482(12) Uani 1 1 d . . . . .
H31 H 0.6694 0.5730 0.1580 0.058 Uiso 1 1 calc R U . . .
C32 C 0.7892(2) 0.5672(3) 0.18671(18) 0.0487(12) Uani 1 1 d . . . . .
H32 H 0.8127 0.5706 0.1482 0.058 Uiso 1 1 calc R U . . .
C33 C 0.8418(2) 0.5611(2) 0.23697(17) 0.0326(8) Uani 1 1 d . . . . .
C34 C 0.8025(2) 0.5572(2) 0.29325(16) 0.0316(8) Uani 1 1 d . . . . .
C35 C 0.7162(2) 0.5573(2) 0.29992(17) 0.0318(8) Uani 1 1 d . . . . .
H35 H 0.6926 0.5536 0.3384 0.038 Uiso 1 1 calc R U . . .
C36 C 0.9349(2) 0.5702(2) 0.22947(17) 0.0312(8) Uani 1 1 d . . . . .
C37 C 0.9666(2) 0.6469(2) 0.23222(18) 0.0367(9) Uani 1 1 d . . . . .
H37 H 0.9296 0.6894 0.2376 0.044 Uiso 1 1 calc R U . . .
C38 C 1.0523(2) 0.6622(2) 0.22713(17) 0.0343(9) Uani 1 1 d . . . . .
H38 H 1.0718 0.7145 0.2299 0.041 Uiso 1 1 calc R U . . .
C39 C 1.1088(2) 0.6010(2) 0.21811(16) 0.0283(8) Uani 1 1 d . . . . .
C40 C 1.0788(2) 0.5238(2) 0.21452(18) 0.0350(9) Uani 1 1 d . . . . .
H40 H 1.1158 0.4817 0.2082 0.042 Uiso 1 1 calc R U . . .
C41 C 0.9933(2) 0.5091(2) 0.22028(18) 0.0342(9) Uani 1 1 d . . . . .
C42 C 1.2017(2) 0.6187(2) 0.21052(16) 0.0281(8) Uani 1 1 d . . . . .
C43 C 0.2536(2) 0.7152(2) -0.02544(16) 0.0320(8) Uani 1 1 d . . . . .
H43 H 0.2337 0.7275 0.0131 0.038 Uiso 1 1 calc R U . . .
C44 C 0.3258(2) 0.6696(2) -0.03242(15) 0.0295(8) Uani 1 1 d . . . . .
C45 C 0.3546(2) 0.6497(2) -0.08954(16) 0.0320(8) Uani 1 1 d . . . . .
H45 H 0.4017 0.6172 -0.0941 0.038 Uiso 1 1 calc R U . . .
C46 C 0.3124(2) 0.6791(2) -0.14003(15) 0.0294(8) Uani 1 1 d . . . . .
C47 C 0.2411(2) 0.7254(2) -0.13421(16) 0.0323(8) Uani 1 1 d . . . . .
H47 H 0.2134 0.7451 -0.1684 0.039 Uiso 1 1 calc R U . . .
C48 C 0.2116(2) 0.7420(2) -0.07648(16) 0.0297(8) Uani 1 1 d . . . . .
C49 C 0.3373(2) 0.6333(2) 0.07691(15) 0.0308(8) Uani 1 1 d . . . . .
H49 H 0.2809 0.6405 0.0865 0.037 Uiso 1 1 calc R U . . .
C50 C 0.4687(2) 0.6072(3) 0.08349(17) 0.0382(9) Uani 1 1 d . . . . .
H50 H 0.5209 0.5931 0.0995 0.046 Uiso 1 1 calc R U . . .
C51 C 0.4541(2) 0.6258(3) 0.02493(17) 0.0396(10) Uani 1 1 d . . . . .
H51 H 0.4932 0.6266 -0.0064 0.048 Uiso 1 1 calc R U . . .
C52 C 0.4225(2) 0.6441(2) -0.21602(16) 0.0312(8) Uani 1 1 d . . . . .
H52 H 0.4673 0.6401 -0.1889 0.037 Uiso 1 1 calc R U . . .
C53 C 0.3488(2) 0.6452(3) -0.29727(16) 0.0365(9) Uani 1 1 d . . . . .
H53 H 0.3338 0.6414 -0.3381 0.044 Uiso 1 1 calc R U . . .
C54 C 0.2957(2) 0.6627(3) -0.25252(16) 0.0389(10) Uani 1 1 d . . . . .
H54 H 0.2385 0.6736 -0.2561 0.047 Uiso 1 1 calc R U . . .
C55 C 0.0659(2) 0.7867(3) -0.10424(17) 0.0392(9) Uani 1 1 d . . . . .
H55 H 0.0548 0.7524 -0.1365 0.047 Uiso 1 1 calc R U . . .
C56 C 0.0150(3) 0.8429(3) -0.0820(2) 0.0479(11) Uani 1 1 d . . . . .
H56 H -0.0387 0.8539 -0.0967 0.057 Uiso 1 1 calc R U . . .
C57 C 0.1270(2) 0.8487(2) -0.02806(18) 0.0390(9) Uani 1 1 d . . . . .
H57 H 0.1667 0.8632 0.0011 0.047 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn1 O10 2.081(3) . ?
Mn1 O19 2.085(3) 2_645 ?
Mn1 O1 2.208(3) . ?
Mn1 O11 2.223(3) 4_666 ?
Mn1 O2 2.267(3) . ?
Mn1 O12 2.342(3) 4_666 ?
Mn1 C28 2.623(3) 4_666 ?
Mn2 O4 2.145(3) 3_566 ?
Mn2 O1W 2.205(3) . ?
Mn2 O18 2.208(2) . ?
Mn2 O9 2.213(3) . ?
Mn2 N7 2.240(3) . ?
Mn2 O20 2.249(2) 1_455 ?
Mn3 O3 2.075(3) 3_566 ?
Mn3 O17 2.131(2) . ?
Mn3 N9 2.207(3) 3_665 ?
Mn3 O2W 2.279(3) . ?
Mn3 O12 2.292(3) 4_666 ?
Mn3 O10 2.477(3) . ?
N1 O6 1.126(6) . ?
N1 O5 1.161(7) . ?
N1 C4 1.445(6) . ?
N2 O8 1.206(5) . ?
N2 O7 1.214(5) . ?
N2 C13 1.466(5) . ?
N3 O14 1.205(5) . ?
N3 O13 1.208(5) . ?
N3 C20 1.468(5) . ?
N4 O16 1.210(6) . ?
N4 O15 1.217(5) . ?
N4 C27 1.471(5) . ?
N5 O22 1.199(5) . ?
N5 O21 1.221(5) . ?
N5 C34 1.460(5) . ?
N6 O23 1.189(4) . ?
N6 O24 1.205(5) . ?
N6 C41 1.468(5) . ?
N7 C49 1.315(4) . ?
N7 C50 1.376(5) . ?
N8 C49 1.357(4) . ?
N8 C51 1.376(4) . ?
N8 C44 1.424(4) . ?
N9 C52 1.311(4) . ?
N9 C53 1.379(4) . ?
N9 Mn3 2.207(3) 3_665 ?
N10 C52 1.347(4) . ?
N10 C54 1.383(4) . ?
N10 C46 1.431(4) . ?
N11 C57 1.311(5) . ?
N11 C56 1.384(6) . ?
N12 C57 1.359(5) . ?
N12 C55 1.377(5) . ?
N12 C48 1.422(4) . ?
O1 C1 1.253(4) . ?
O2 C1 1.255(4) . ?
O3 C14 1.251(5) . ?
O3 Mn3 2.075(3) 3_566 ?
O4 C14 1.232(4) . ?
O4 Mn2 2.145(3) 3_566 ?
O9 C15 1.256(4) . ?
O10 C15 1.260(4) . ?
O11 C28 1.254(4) . ?
O11 Mn1 2.223(3) 4_565 ?
O12 C28 1.264(4) . ?
O12 Mn3 2.292(3) 4_565 ?
O12 Mn1 2.342(3) 4_565 ?
O17 C29 1.260(4) . ?
O18 C29 1.248(4) . ?
O19 C42 1.259(4) . ?
O19 Mn1 2.085(3) 2_655 ?
O20 C42 1.241(4) . ?
O20 Mn2 2.249(2) 1_655 ?
C1 C2 1.494(5) . ?
C2 C7 1.377(5) . ?
C2 C3 1.382(5) . ?
C3 C4 1.387(5) . ?
C4 C5 1.381(5) . ?
C5 C6 1.387(6) . ?
C5 C8 1.495(5) . ?
C6 C7 1.371(5) . ?
C8 C13 1.384(5) . ?
C8 C9 1.387(6) . ?
C9 C10 1.386(5) . ?
C10 C11 1.380(5) . ?
C11 C12 1.384(5) . ?
C11 C14 1.504(5) . ?
C12 C13 1.375(5) . ?
C15 C16 1.488(5) . ?
C16 C17 1.380(5) . ?
C16 C21 1.391(5) . ?
C17 C18 1.379(5) . ?
C18 C19 1.385(5) . ?
C19 C20 1.393(5) . ?
C19 C22 1.502(5) . ?
C20 C21 1.379(5) . ?
C22 C23 1.371(6) . ?
C22 C27 1.389(5) . ?
C23 C24 1.394(5) . ?
C24 C25 1.386(5) . ?
C25 C26 1.383(5) . ?
C25 C28 1.491(5) . ?
C26 C27 1.370(5) . ?
C28 Mn1 2.623(3) 4_565 ?
C29 C30 1.502(4) . ?
C30 C35 1.384(5) . ?
C30 C31 1.388(5) . ?
C31 C32 1.379(5) . ?
C32 C33 1.386(5) . ?
C33 C34 1.391(5) . ?
C33 C36 1.498(5) . ?
C34 C35 1.380(5) . ?
C36 C37 1.380(5) . ?
C36 C41 1.396(5) . ?
C37 C38 1.392(5) . ?
C38 C39 1.377(5) . ?
C39 C40 1.379(5) . ?
C39 C42 1.515(4) . ?
C40 C41 1.387(5) . ?
C43 C48 1.378(5) . ?
C43 C44 1.387(5) . ?
C44 C45 1.381(5) . ?
C45 C46 1.386(5) . ?
C46 C47 1.379(5) . ?
C47 C48 1.384(5) . ?
C50 C51 1.345(5) . ?
C53 C54 1.333(5) . ?
C55 C56 1.335(6) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O10 Mn1 O19 99.75(11) . 2_645 ?
O10 Mn1 O1 124.58(11) . . ?
O19 Mn1 O1 127.48(11) 2_645 . ?
O10 Mn1 O11 129.96(10) . 4_666 ?
O19 Mn1 O11 85.78(10) 2_645 4_666 ?
O1 Mn1 O11 85.57(10) . 4_666 ?
O10 Mn1 O2 103.46(10) . . ?
O19 Mn1 O2 87.49(10) 2_645 . ?
O1 Mn1 O2 58.26(9) . . ?
O11 Mn1 O2 126.54(10) 4_666 . ?
O10 Mn1 O12 78.04(9) . 4_666 ?
O19 Mn1 O12 119.89(9) 2_645 4_666 ?
O1 Mn1 O12 97.59(9) . 4_666 ?
O11 Mn1 O12 57.28(9) 4_666 4_666 ?
O2 Mn1 O12 152.22(10) . 4_666 ?
O10 Mn1 C28 104.35(10) . 4_666 ?
O19 Mn1 C28 103.62(11) 2_645 4_666 ?
O1 Mn1 C28 92.11(10) . 4_666 ?
O11 Mn1 C28 28.48(10) 4_666 4_666 ?
O2 Mn1 C28 147.69(10) . 4_666 ?
O12 Mn1 C28 28.80(10) 4_666 4_666 ?
O4 Mn2 O1W 81.30(12) 3_566 . ?
O4 Mn2 O18 107.84(10) 3_566 . ?
O1W Mn2 O18 79.56(11) . . ?
O4 Mn2 O9 94.08(10) 3_566 . ?
O1W Mn2 O9 155.75(10) . . ?
O18 Mn2 O9 79.26(10) . . ?
O4 Mn2 N7 163.60(11) 3_566 . ?
O1W Mn2 N7 92.31(12) . . ?
O18 Mn2 N7 85.60(10) . . ?
O9 Mn2 N7 97.72(10) . . ?
O4 Mn2 O20 81.03(10) 3_566 1_455 ?
O1W Mn2 O20 115.99(11) . 1_455 ?
O18 Mn2 O20 163.57(11) . 1_455 ?
O9 Mn2 O20 86.44(9) . 1_455 ?
N7 Mn2 O20 88.36(10) . 1_455 ?
O3 Mn3 O17 99.08(11) 3_566 . ?
O3 Mn3 N9 170.97(12) 3_566 3_665 ?
O17 Mn3 N9 84.31(10) . 3_665 ?
O3 Mn3 O2W 86.34(11) 3_566 . ?
O17 Mn3 O2W 81.81(10) . . ?
N9 Mn3 O2W 102.47(10) 3_665 . ?
O3 Mn3 O12 90.66(10) 3_566 4_666 ?
O17 Mn3 O12 156.95(9) . 4_666 ?
N9 Mn3 O12 89.27(11) 3_665 4_666 ?
O2W Mn3 O12 78.00(9) . 4_666 ?
O3 Mn3 O10 80.50(11) 3_566 . ?
O17 Mn3 O10 130.52(9) . . ?
N9 Mn3 O10 90.92(10) 3_665 . ?
O2W Mn3 O10 146.50(9) . . ?
O12 Mn3 O10 71.54(9) 4_666 . ?
O6 N1 O5 112.1(6) . . ?
O6 N1 C4 123.8(6) . . ?
O5 N1 C4 121.8(5) . . ?
O8 N2 O7 122.8(4) . . ?
O8 N2 C13 119.5(4) . . ?
O7 N2 C13 117.6(4) . . ?
O14 N3 O13 122.8(4) . . ?
O14 N3 C20 118.4(4) . . ?
O13 N3 C20 118.8(3) . . ?
O16 N4 O15 124.0(4) . . ?
O16 N4 C27 117.5(4) . . ?
O15 N4 C27 118.5(4) . . ?
O22 N5 O21 122.1(4) . . ?
O22 N5 C34 120.3(4) . . ?
O21 N5 C34 117.6(3) . . ?
O23 N6 O24 120.9(4) . . ?
O23 N6 C41 119.9(4) . . ?
O24 N6 C41 119.2(3) . . ?
C49 N7 C50 105.2(3) . . ?
C49 N7 Mn2 130.7(2) . . ?
C50 N7 Mn2 124.0(2) . . ?
C49 N8 C51 106.4(3) . . ?
C49 N8 C44 126.9(3) . . ?
C51 N8 C44 126.7(3) . . ?
C52 N9 C53 104.8(3) . . ?
C52 N9 Mn3 129.5(2) . 3_665 ?
C53 N9 Mn3 122.7(2) . 3_665 ?
C52 N10 C54 106.5(3) . . ?
C52 N10 C46 127.9(3) . . ?
C54 N10 C46 125.6(3) . . ?
C57 N11 C56 104.8(3) . . ?
C57 N12 C55 106.6(3) . . ?
C57 N12 C48 126.2(3) . . ?
C55 N12 C48 127.1(3) . . ?
C1 O1 Mn1 91.2(2) . . ?
C1 O2 Mn1 88.5(2) . . ?
C14 O3 Mn3 130.5(2) . 3_566 ?
C14 O4 Mn2 141.4(3) . 3_566 ?
C15 O9 Mn2 130.4(2) . . ?
C15 O10 Mn1 153.8(2) . . ?
C15 O10 Mn3 99.5(2) . . ?
Mn1 O10 Mn3 100.34(9) . . ?
C28 O11 Mn1 93.8(2) . 4_565 ?
C28 O12 Mn3 172.9(2) . 4_565 ?
C28 O12 Mn1 88.0(2) . 4_565 ?
Mn3 O12 Mn1 98.43(9) 4_565 4_565 ?
C29 O17 Mn3 132.3(2) . . ?
C29 O18 Mn2 123.5(2) . . ?
C42 O19 Mn1 134.8(2) . 2_655 ?
C42 O20 Mn2 115.1(2) . 1_655 ?
O1 C1 O2 120.7(3) . . ?
O1 C1 C2 119.1(3) . . ?
O2 C1 C2 120.2(3) . . ?
C7 C2 C3 119.1(3) . . ?
C7 C2 C1 120.0(3) . . ?
C3 C2 C1 120.9(3) . . ?
C2 C3 C4 119.0(4) . . ?
C5 C4 C3 122.7(4) . . ?
C5 C4 N1 121.1(4) . . ?
C3 C4 N1 116.2(4) . . ?
C4 C5 C6 116.6(3) . . ?
C4 C5 C8 125.8(4) . . ?
C6 C5 C8 117.4(4) . . ?
C7 C6 C5 121.5(4) . . ?
C6 C7 C2 121.0(4) . . ?
C13 C8 C9 117.1(3) . . ?
C13 C8 C5 122.7(4) . . ?
C9 C8 C5 119.5(4) . . ?
C10 C9 C8 120.7(4) . . ?
C11 C10 C9 120.8(4) . . ?
C10 C11 C12 119.2(3) . . ?
C10 C11 C14 120.3(3) . . ?
C12 C11 C14 120.4(3) . . ?
C13 C12 C11 119.0(3) . . ?
C12 C13 C8 123.0(3) . . ?
C12 C13 N2 117.4(3) . . ?
C8 C13 N2 119.6(3) . . ?
O4 C14 O3 126.5(3) . . ?
O4 C14 C11 117.3(3) . . ?
O3 C14 C11 116.3(3) . . ?
O9 C15 O10 120.3(3) . . ?
O9 C15 C16 119.5(3) . . ?
O10 C15 C16 120.2(3) . . ?
C17 C16 C21 119.0(3) . . ?
C17 C16 C15 121.3(3) . . ?
C21 C16 C15 119.7(3) . . ?
C18 C17 C16 120.7(3) . . ?
C17 C18 C19 121.4(3) . . ?
C18 C19 C20 117.2(3) . . ?
C18 C19 C22 117.2(3) . . ?
C20 C19 C22 125.6(3) . . ?
C21 C20 C19 122.0(3) . . ?
C21 C20 N3 117.0(3) . . ?
C19 C20 N3 121.0(3) . . ?
C20 C21 C16 119.6(3) . . ?
C23 C22 C27 117.4(3) . . ?
C23 C22 C19 119.0(3) . . ?
C27 C22 C19 123.1(3) . . ?
C22 C23 C24 121.3(4) . . ?
C25 C24 C23 120.1(4) . . ?
C26 C25 C24 119.0(3) . . ?
C26 C25 C28 119.4(3) . . ?
C24 C25 C28 121.5(3) . . ?
C27 C26 C25 119.7(3) . . ?
C26 C27 C22 122.5(4) . . ?
C26 C27 N4 117.3(4) . . ?
C22 C27 N4 120.2(3) . . ?
O11 C28 O12 120.9(3) . . ?
O11 C28 C25 119.0(3) . . ?
O12 C28 C25 120.1(3) . . ?
O11 C28 Mn1 57.73(18) . 4_565 ?
O12 C28 Mn1 63.19(18) . 4_565 ?
C25 C28 Mn1 176.6(3) . 4_565 ?
O18 C29 O17 125.3(3) . . ?
O18 C29 C30 117.7(3) . . ?
O17 C29 C30 117.0(3) . . ?
C35 C30 C31 118.0(3) . . ?
C35 C30 C29 119.2(3) . . ?
C31 C30 C29 122.8(3) . . ?
C32 C31 C30 121.5(4) . . ?
C31 C32 C33 121.4(4) . . ?
C32 C33 C34 116.3(3) . . ?
C32 C33 C36 119.8(3) . . ?
C34 C33 C36 123.4(3) . . ?
C35 C34 C33 123.0(3) . . ?
C35 C34 N5 116.4(3) . . ?
C33 C34 N5 120.6(3) . . ?
C34 C35 C30 119.8(3) . . ?
C37 C36 C41 116.5(3) . . ?
C37 C36 C33 116.7(3) . . ?
C41 C36 C33 126.8(3) . . ?
C36 C37 C38 121.6(3) . . ?
C39 C38 C37 121.0(4) . . ?
C40 C39 C38 118.6(3) . . ?
C40 C39 C42 120.9(3) . . ?
C38 C39 C42 120.4(3) . . ?
C39 C40 C41 120.1(3) . . ?
C40 C41 C36 122.3(3) . . ?
C40 C41 N6 117.7(3) . . ?
C36 C41 N6 120.0(3) . . ?
O20 C42 O19 123.5(3) . . ?
O20 C42 C39 118.3(3) . . ?
O19 C42 C39 118.2(3) . . ?
C48 C43 C44 119.0(3) . . ?
C45 C44 C43 120.8(3) . . ?
C45 C44 N8 120.5(3) . . ?
C43 C44 N8 118.7(3) . . ?
C44 C45 C46 118.9(3) . . ?
C47 C46 C45 121.4(3) . . ?
C47 C46 N10 118.9(3) . . ?
C45 C46 N10 119.7(3) . . ?
C46 C47 C48 118.6(3) . . ?
C43 C48 C47 121.3(3) . . ?
C43 C48 N12 119.4(3) . . ?
C47 C48 N12 119.3(3) . . ?
N7 C49 N8 111.8(3) . . ?
C51 C50 N7 110.4(3) . . ?
C50 C51 N8 106.3(3) . . ?
N9 C52 N10 111.9(3) . . ?
C54 C53 N9 110.8(3) . . ?
C53 C54 N10 106.0(3) . . ?
C56 C55 N12 106.1(4) . . ?
C55 C56 N11 110.8(3) . . ?
N11 C57 N12 111.7(4) . . ?

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
Mn1 O1 C1 O2 -11.9(4) . . . . ?
Mn1 O1 C1 C2 166.2(3) . . . . ?
Mn1 O2 C1 O1 11.6(4) . . . . ?
Mn1 O2 C1 C2 -166.5(3) . . . . ?
O1 C1 C2 C7 8.4(6) . . . . ?
O2 C1 C2 C7 -173.5(4) . . . . ?
O1 C1 C2 C3 -167.7(4) . . . . ?
O2 C1 C2 C3 10.4(6) . . . . ?
C7 C2 C3 C4 -0.6(7) . . . . ?
C1 C2 C3 C4 175.5(4) . . . . ?
C2 C3 C4 C5 1.7(7) . . . . ?
C2 C3 C4 N1 -177.0(5) . . . . ?
O6 N1 C4 C5 -20.7(12) . . . . ?
O5 N1 C4 C5 178.0(8) . . . . ?
O6 N1 C4 C3 158.0(8) . . . . ?
O5 N1 C4 C3 -3.3(12) . . . . ?
C3 C4 C5 C6 -1.0(7) . . . . ?
N1 C4 C5 C6 177.6(6) . . . . ?
C3 C4 C5 C8 175.1(4) . . . . ?
N1 C4 C5 C8 -6.3(8) . . . . ?
C4 C5 C6 C7 -0.8(7) . . . . ?
C8 C5 C6 C7 -177.1(4) . . . . ?
C5 C6 C7 C2 1.8(8) . . . . ?
C3 C2 C7 C6 -1.1(7) . . . . ?
C1 C2 C7 C6 -177.2(4) . . . . ?
C4 C5 C8 C13 125.2(5) . . . . ?
C6 C5 C8 C13 -58.8(6) . . . . ?
C4 C5 C8 C9 -65.1(6) . . . . ?
C6 C5 C8 C9 110.9(5) . . . . ?
C13 C8 C9 C10 0.9(7) . . . . ?
C5 C8 C9 C10 -169.4(4) . . . . ?
C8 C9 C10 C11 1.4(8) . . . . ?
C9 C10 C11 C12 -2.6(7) . . . . ?
C9 C10 C11 C14 177.1(4) . . . . ?
C10 C11 C12 C13 1.5(6) . . . . ?
C14 C11 C12 C13 -178.2(3) . . . . ?
C11 C12 C13 C8 0.8(6) . . . . ?
C11 C12 C13 N2 -178.1(4) . . . . ?
C9 C8 C13 C12 -2.1(6) . . . . ?
C5 C8 C13 C12 167.9(4) . . . . ?
C9 C8 C13 N2 176.9(4) . . . . ?
C5 C8 C13 N2 -13.1(6) . . . . ?
O8 N2 C13 C12 -36.3(6) . . . . ?
O7 N2 C13 C12 140.1(4) . . . . ?
O8 N2 C13 C8 144.7(4) . . . . ?
O7 N2 C13 C8 -39.0(6) . . . . ?
Mn2 O4 C14 O3 -35.1(6) 3_566 . . . ?
Mn2 O4 C14 C11 146.4(3) 3_566 . . . ?
Mn3 O3 C14 O4 -9.3(6) 3_566 . . . ?
Mn3 O3 C14 C11 169.2(3) 3_566 . . . ?
C10 C11 C14 O4 164.3(4) . . . . ?
C12 C11 C14 O4 -16.1(5) . . . . ?
C10 C11 C14 O3 -14.4(6) . . . . ?
C12 C11 C14 O3 165.3(4) . . . . ?
Mn2 O9 C15 O10 -111.1(3) . . . . ?
Mn2 O9 C15 C16 71.1(4) . . . . ?
Mn1 O10 C15 O9 141.0(4) . . . . ?
Mn3 O10 C15 O9 2.1(3) . . . . ?
Mn1 O10 C15 C16 -41.2(7) . . . . ?
Mn3 O10 C15 C16 179.9(3) . . . . ?
O9 C15 C16 C17 -164.1(3) . . . . ?
O10 C15 C16 C17 18.1(5) . . . . ?
O9 C15 C16 C21 16.6(5) . . . . ?
O10 C15 C16 C21 -161.2(3) . . . . ?
C21 C16 C17 C18 -2.2(6) . . . . ?
C15 C16 C17 C18 178.5(4) . . . . ?
C16 C17 C18 C19 0.0(6) . . . . ?
C17 C18 C19 C20 2.3(6) . . . . ?
C17 C18 C19 C22 -180.0(4) . . . . ?
C18 C19 C20 C21 -2.6(6) . . . . ?
C22 C19 C20 C21 179.9(4) . . . . ?
C18 C19 C20 N3 177.0(4) . . . . ?
C22 C19 C20 N3 -0.5(6) . . . . ?
O14 N3 C20 C21 -158.2(5) . . . . ?
O13 N3 C20 C21 19.3(6) . . . . ?
O14 N3 C20 C19 22.2(7) . . . . ?
O13 N3 C20 C19 -160.3(4) . . . . ?
C19 C20 C21 C16 0.5(6) . . . . ?
N3 C20 C21 C16 -179.1(4) . . . . ?
C17 C16 C21 C20 1.9(5) . . . . ?
C15 C16 C21 C20 -178.8(3) . . . . ?
C18 C19 C22 C23 -92.2(5) . . . . ?
C20 C19 C22 C23 85.3(5) . . . . ?
C18 C19 C22 C27 78.8(5) . . . . ?
C20 C19 C22 C27 -103.7(5) . . . . ?
C27 C22 C23 C24 0.1(7) . . . . ?
C19 C22 C23 C24 171.6(4) . . . . ?
C22 C23 C24 C25 -0.6(7) . . . . ?
C23 C24 C25 C26 0.4(6) . . . . ?
C23 C24 C25 C28 -176.8(4) . . . . ?
C24 C25 C26 C27 0.3(6) . . . . ?
C28 C25 C26 C27 177.6(4) . . . . ?
C25 C26 C27 C22 -0.8(6) . . . . ?
C25 C26 C27 N4 178.9(4) . . . . ?
C23 C22 C27 C26 0.6(6) . . . . ?
C19 C22 C27 C26 -170.5(4) . . . . ?
C23 C22 C27 N4 -179.2(4) . . . . ?
C19 C22 C27 N4 9.7(6) . . . . ?
O16 N4 C27 C26 28.7(6) . . . . ?
O15 N4 C27 C26 -150.9(4) . . . . ?
O16 N4 C27 C22 -151.6(5) . . . . ?
O15 N4 C27 C22 28.9(6) . . . . ?
Mn1 O11 C28 O12 -1.4(4) 4_565 . . . ?
Mn1 O11 C28 C25 178.9(3) 4_565 . . . ?
Mn1 O12 C28 O11 1.3(3) 4_565 . . . ?
Mn1 O12 C28 C25 -178.9(3) 4_565 . . . ?
C26 C25 C28 O11 4.6(5) . . . . ?
C24 C25 C28 O11 -178.2(4) . . . . ?
C26 C25 C28 O12 -175.2(3) . . . . ?
C24 C25 C28 O12 2.1(6) . . . . ?
Mn2 O18 C29 O17 -0.4(5) . . . . ?
Mn2 O18 C29 C30 179.7(2) . . . . ?
Mn3 O17 C29 O18 67.1(5) . . . . ?
Mn3 O17 C29 C30 -113.0(3) . . . . ?
O18 C29 C30 C35 160.6(4) . . . . ?
O17 C29 C30 C35 -19.3(5) . . . . ?
O18 C29 C30 C31 -20.2(6) . . . . ?
O17 C29 C30 C31 159.9(4) . . . . ?
C35 C30 C31 C32 1.0(7) . . . . ?
C29 C30 C31 C32 -178.2(4) . . . . ?
C30 C31 C32 C33 -0.6(8) . . . . ?
C31 C32 C33 C34 -0.7(7) . . . . ?
C31 C32 C33 C36 -172.5(4) . . . . ?
C32 C33 C34 C35 1.5(6) . . . . ?
C36 C33 C34 C35 173.0(4) . . . . ?
C32 C33 C34 N5 -178.2(4) . . . . ?
C36 C33 C34 N5 -6.7(6) . . . . ?
O22 N5 C34 C35 153.7(4) . . . . ?
O21 N5 C34 C35 -24.7(6) . . . . ?
O22 N5 C34 C33 -26.5(6) . . . . ?
O21 N5 C34 C33 155.0(4) . . . . ?
C33 C34 C35 C30 -1.1(6) . . . . ?
N5 C34 C35 C30 178.6(4) . . . . ?
C31 C30 C35 C34 -0.2(6) . . . . ?
C29 C30 C35 C34 179.1(3) . . . . ?
C32 C33 C36 C37 87.1(5) . . . . ?
C34 C33 C36 C37 -84.0(5) . . . . ?
C32 C33 C36 C41 -93.2(5) . . . . ?
C34 C33 C36 C41 95.6(5) . . . . ?
C41 C36 C37 C38 -1.1(6) . . . . ?
C33 C36 C37 C38 178.6(4) . . . . ?
C36 C37 C38 C39 1.1(6) . . . . ?
C37 C38 C39 C40 -0.4(6) . . . . ?
C37 C38 C39 C42 177.9(3) . . . . ?
C38 C39 C40 C41 -0.3(6) . . . . ?
C42 C39 C40 C41 -178.6(3) . . . . ?
C39 C40 C41 C36 0.3(6) . . . . ?
C39 C40 C41 N6 -178.7(4) . . . . ?
C37 C36 C41 C40 0.4(6) . . . . ?
C33 C36 C41 C40 -179.3(4) . . . . ?
C37 C36 C41 N6 179.4(4) . . . . ?
C33 C36 C41 N6 -0.3(6) . . . . ?
O23 N6 C41 C40 -178.9(5) . . . . ?
O24 N6 C41 C40 -1.7(7) . . . . ?
O23 N6 C41 C36 2.1(7) . . . . ?
O24 N6 C41 C36 179.3(5) . . . . ?
Mn2 O20 C42 O19 12.3(5) 1_655 . . . ?
Mn2 O20 C42 C39 -165.4(2) 1_655 . . . ?
Mn1 O19 C42 O20 124.4(3) 2_655 . . . ?
Mn1 O19 C42 C39 -57.9(5) 2_655 . . . ?
C40 C39 C42 O20 -4.0(5) . . . . ?
C38 C39 C42 O20 177.7(3) . . . . ?
C40 C39 C42 O19 178.1(3) . . . . ?
C38 C39 C42 O19 -0.1(5) . . . . ?
C48 C43 C44 C45 -1.3(6) . . . . ?
C48 C43 C44 N8 178.7(3) . . . . ?
C49 N8 C44 C45 -155.6(4) . . . . ?
C51 N8 C44 C45 26.5(6) . . . . ?
C49 N8 C44 C43 24.4(6) . . . . ?
C51 N8 C44 C43 -153.5(4) . . . . ?
C43 C44 C45 C46 2.8(6) . . . . ?
N8 C44 C45 C46 -177.2(3) . . . . ?
C44 C45 C46 C47 -1.9(6) . . . . ?
C44 C45 C46 N10 177.7(3) . . . . ?
C52 N10 C46 C47 154.2(4) . . . . ?
C54 N10 C46 C47 -23.2(6) . . . . ?
C52 N10 C46 C45 -25.5(6) . . . . ?
C54 N10 C46 C45 157.1(4) . . . . ?
C45 C46 C47 C48 -0.4(6) . . . . ?
N10 C46 C47 C48 179.9(3) . . . . ?
C44 C43 C48 C47 -1.2(6) . . . . ?
C44 C43 C48 N12 -179.0(3) . . . . ?
C46 C47 C48 C43 2.0(6) . . . . ?
C46 C47 C48 N12 179.8(3) . . . . ?
C57 N12 C48 C43 39.9(6) . . . . ?
C55 N12 C48 C43 -141.0(4) . . . . ?
C57 N12 C48 C47 -137.9(4) . . . . ?
C55 N12 C48 C47 41.1(6) . . . . ?
C50 N7 C49 N8 -0.8(4) . . . . ?
Mn2 N7 C49 N8 176.6(2) . . . . ?
C51 N8 C49 N7 1.1(4) . . . . ?
C44 N8 C49 N7 -177.2(3) . . . . ?
C49 N7 C50 C51 0.2(5) . . . . ?
Mn2 N7 C50 C51 -177.4(3) . . . . ?
N7 C50 C51 N8 0.5(5) . . . . ?
C49 N8 C51 C50 -0.9(5) . . . . ?
C44 N8 C51 C50 177.3(4) . . . . ?
C53 N9 C52 N10 0.3(4) . . . . ?
Mn3 N9 C52 N10 -160.1(3) 3_665 . . . ?
C54 N10 C52 N9 -0.6(5) . . . . ?
C46 N10 C52 N9 -178.4(3) . . . . ?
C52 N9 C53 C54 0.1(5) . . . . ?
Mn3 N9 C53 C54 162.2(3) 3_665 . . . ?
N9 C53 C54 N10 -0.4(5) . . . . ?
C52 N10 C54 C53 0.6(5) . . . . ?
C46 N10 C54 C53 178.4(4) . . . . ?
C57 N12 C55 C56 -0.1(4) . . . . ?
C48 N12 C55 C56 -179.3(4) . . . . ?
N12 C55 C56 N11 0.3(5) . . . . ?
C57 N11 C56 C55 -0.3(5) . . . . ?
C56 N11 C57 N12 0.3(5) . . . . ?
C55 N12 C57 N11 -0.1(5) . . . . ?
C48 N12 C57 N11 179.1(4) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C57 H57 O1 0.93 2.45 3.325(5) 157.2 2
C54 H54 O23 0.93 2.63 3.303(5) 130.2 3_665
C54 H54 O5 0.93 2.52 3.243(7) 134.6 3_565
C52 H52 O9 0.93 2.64 3.183(4) 117.5 3_665
C51 H51 O7 0.93 2.40 3.143(5) 136.4 2
C50 H50 O18 0.93 2.54 3.041(5) 114.5 .
C49 H49 O11 0.93 2.57 3.451(4) 158.5 3_565
C43 H43 O11 0.93 2.39 3.245(4) 152.8 3_565
C43 H43 O1 0.93 2.59 3.285(5) 132.3 2
O2W H2WB N11 0.92 2.16 3.078(4) 174.6 2_545
O2W H2WA N11 0.82 2.25 3.055(5) 168.2 4_676
O1W H1WA O24 0.79 2.54 3.062(5) 125.1 2_655
O1W H1WB O2 0.82 1.89 2.694(4) 169.0 2

_refine_diff_density_max         1.560
_refine_diff_density_min         -1.461
_refine_diff_density_rms         0.074

####################################################################### 
# 
# 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 1449413'
_audit_update_record             
;
2016-03-20 deposited with the CCDC.
2016-04-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C57 H34 Cd3 N12 O26'
_chemical_formula_sum            'C57 H34 Cd3 N12 O26'
_chemical_formula_weight         1640.16

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/n'
_space_group_name_Hall           '-P 2yn'

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

_cell_length_a                   16.033(5)
_cell_length_b                   16.586(5)
_cell_length_c                   22.266(5)
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 90.444(5)
_cell_angle_gamma                90.000(5)
_cell_volume                     5921(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9771
_cell_measurement_theta_min      2.20
_cell_measurement_theta_max      27.57

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.840
_exptl_crystal_F_000             3248
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.270
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.190
_exptl_absorpt_coefficient_mu    1.169
_shelx_estimated_absorpt_T_min   0.743
_shelx_estimated_absorpt_T_max   0.808
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.748
_exptl_absorpt_correction_T_max  0.804
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71069
_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            32290
_diffrn_reflns_av_unetI/netI     0.0165
_diffrn_reflns_av_R_equivalents  0.0167
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         1.559
_diffrn_reflns_theta_max         25.009
_diffrn_reflns_theta_full        25.009
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             10436
_reflns_number_gt                9502
_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-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0319P)²+8.3993P] 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         10436
_refine_ls_number_parameters     883
_refine_ls_number_restraints     37
_refine_ls_R_factor_all          0.0298
_refine_ls_R_factor_gt           0.0264
_refine_ls_wR_factor_ref         0.0682
_refine_ls_wR_factor_gt          0.0661
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.102
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.02346(2) -0.06631(2) 0.67996(2) 0.02782(6) Uani 1 1 d . . . . .
Cd2 Cd 0.11066(2) 0.09599(2) 0.78581(2) 0.02704(6) Uani 1 1 d . . . . .
Cd3 Cd -0.69602(2) 0.29645(2) 0.83780(2) 0.03346(6) Uani 1 1 d . . . . .
N1 N 0.10502(14) 0.11653(15) 0.88767(10) 0.0326(5) Uani 1 1 d . . . . .
N2 N 0.13370(14) 0.14497(15) 0.98192(10) 0.0320(5) Uani 1 1 d . . . . .
N3 N 0.45075(19) 0.38139(19) 1.03184(15) 0.0558(8) Uani 1 1 d . . . . .
N4 N 0.36704(15) 0.28944(15) 1.06932(11) 0.0346(6) Uani 1 1 d . . . . .
N5 N 0.08060(14) 0.13002(16) 1.27299(10) 0.0328(5) Uani 1 1 d . . . . .
N6 N 0.16520(14) 0.16116(16) 1.19941(10) 0.0331(5) Uani 1 1 d . . . . .
N7 N 0.40296(18) 0.22408(18) 0.59561(15) 0.0504(7) Uani 1 1 d . . . . .
N8 N 0.3569(2) 0.1811(4) 0.39660(18) 0.1221(15) Uani 1 1 d . U . . .
N9 N 0.2178(2) -0.0625(2) 0.99510(12) 0.0515(8) Uani 1 1 d . . . . .
N10 N 0.4688(2) -0.05536(19) 0.93911(14) 0.0564(8) Uani 1 1 d . . . . .
N11 N -0.35326(17) 0.0563(2) 0.65366(13) 0.0529(8) Uani 1 1 d . . . . .
N12 N -0.46473(17) -0.07331(18) 0.78572(15) 0.0514(8) Uani 1 1 d . . . . .
C6 C 0.26627(18) 0.22418(19) 1.13405(13) 0.0352(7) Uani 1 1 d . . . . .
H6 H 0.2950 0.2432 1.1676 0.042 Uiso 1 1 calc R U . . .
O1 O 0.13696(15) -0.02328(17) 0.63791(12) 0.0607(7) Uani 1 1 d . . . . .
O2 O 0.14778(14) 0.09219(16) 0.68763(10) 0.0508(6) Uani 1 1 d . . . . .
H2WA H 0.0350 0.2417 0.7460 0.061 Uiso 1 1 d R U . . .
H2WB H 0.1044 0.2666 0.7816 0.061 Uiso 1 1 d R U . . .
O3 O 0.72879(13) 0.15618(15) 0.41761(10) 0.0455(6) Uani 1 1 d . . . . .
O4 O 0.66152(13) 0.16889(15) 0.33237(9) 0.0439(5) Uani 1 1 d . . . . .
O5 O 0.4248(2) 0.2311(2) 0.64758(14) 0.0778(9) Uani 1 1 d . . . . .
O6 O 0.4205(2) 0.27196(17) 0.55681(15) 0.0802(10) Uani 1 1 d . . . . .
O7 O 0.2990(2) 0.1980(4) 0.42054(19) 0.1567(16) Uani 1 1 d . U . . .
O8 O 0.3563(3) 0.1889(5) 0.3455(2) 0.1702(16) Uani 1 1 d . U . . .
O9 O 0.13406(13) -0.14343(14) 0.73785(9) 0.0394(5) Uani 1 1 d . . . . .
O10 O 0.08181(11) -0.04358(12) 0.78897(9) 0.0311(4) Uani 1 1 d . . . . .
O11 O 0.63572(12) -0.20784(14) 1.09289(9) 0.0395(5) Uani 1 1 d . . . . .
O12 O 0.55603(13) -0.30603(13) 1.12561(9) 0.0400(5) Uani 1 1 d . . . . .
O13 O 0.14652(19) -0.0451(2) 1.00601(12) 0.0774(9) Uani 1 1 d . . . . .
O14 O 0.2745(2) -0.0506(3) 1.02979(14) 0.1131(16) Uani 1 1 d . . . . .
O15 O 0.4110(2) -0.01239(16) 0.92303(14) 0.0758(9) Uani 1 1 d . . . . .
O16 O 0.5410(2) -0.0428(2) 0.92684(16) 0.0947(12) Uani 1 1 d . . . . .
O17 O -0.03419(12) 0.09237(16) 0.79316(11) 0.0490(6) Uani 1 1 d . . . . .
O18 O -0.04825(12) 0.04863(14) 0.69926(9) 0.0399(5) Uani 1 1 d . . . . .
O19 O -0.73257(12) 0.18454(13) 0.78757(10) 0.0405(5) Uani 1 1 d . . . . .
O20 O -0.75097(12) 0.05350(14) 0.79349(11) 0.0457(6) Uani 1 1 d . . . . .
O21 O -0.3195(2) 0.0773(3) 0.60749(13) 0.0986(13) Uani 1 1 d . . . . .
O22 O -0.42343(18) 0.0302(3) 0.65408(14) 0.0928(12) Uani 1 1 d . . . . .
O23 O -0.39263(19) -0.0875(2) 0.7782(2) 0.1123(16) Uani 1 1 d . . . . .
O24 O -0.51281(18) -0.12592(17) 0.7995(2) 0.0889(11) Uani 1 1 d . . . . .
O1W O -0.03861(15) -0.05160(14) 0.58283(10) 0.0491(6) Uani 1 1 d . . . . .
H1WA H -0.0425 -0.0018 0.5712 0.059 Uiso 1 1 d R U . . .
H1WB H -0.0063 -0.0739 0.5507 0.059 Uiso 1 1 d R U . . .
O2W O 0.08014(16) 0.22697(15) 0.75919(13) 0.0594(7) Uani 1 1 d . . . . .
C1 C 0.15142(18) 0.14994(19) 1.09063(13) 0.0353(7) Uani 1 1 d . . . . .
H1 H 0.1044 0.1177 1.0953 0.042 Uiso 1 1 calc R U . . .
C2 C 0.17916(17) 0.17024(18) 1.03413(12) 0.0320(6) Uani 1 1 d . . . . .
C3 C 0.25114(18) 0.21487(18) 1.02674(12) 0.0340(6) Uani 1 1 d . . . . .
H3 H 0.2703 0.2271 0.9885 0.041 Uiso 1 1 calc R U . . .
C4 C 0.29394(17) 0.24091(18) 1.07693(13) 0.0320(6) Uani 1 1 d . . . . .
C5 C 0.19462(17) 0.17833(19) 1.14018(12) 0.0323(6) Uani 1 1 d . . . . .
C7 C 0.16412(17) 0.13556(18) 0.92589(12) 0.0322(6) Uani 1 1 d . . . . .
H7 H 0.2199 0.1418 0.9158 0.039 Uiso 1 1 calc R U . . .
C9 C 0.03301(18) 0.1126(2) 0.92042(14) 0.0412(8) Uani 1 1 d . . . . .
H9 H -0.0194 0.1000 0.9049 0.049 Uiso 1 1 calc R U . . .
C8 C 0.04931(18) 0.1298(2) 0.97826(14) 0.0427(8) Uani 1 1 d . . . . .
H8 H 0.0113 0.1311 1.0096 0.051 Uiso 1 1 calc R U . . .
C10 C 0.3773(2) 0.3474(2) 1.02761(16) 0.0461(8) Uani 1 1 d . . . . .
H10 H 0.3371 0.3614 0.9992 0.055 Uiso 1 1 calc R U . . .
C12 C 0.4897(2) 0.3426(2) 1.07880(17) 0.0513(9) Uani 1 1 d . . . . .
H12 H 0.5434 0.3540 1.0925 0.062 Uiso 1 1 calc R U . . .
C11 C 0.4396(2) 0.2858(2) 1.10234(14) 0.0430(8) Uani 1 1 d . . . . .
H11 H 0.4517 0.2513 1.1342 0.052 Uiso 1 1 calc R U . . .
C13 C 0.08704(18) 0.1402(2) 1.21495(13) 0.0363(7) Uani 1 1 d . . . . .
H13 H 0.0432 0.1339 1.1878 0.044 Uiso 1 1 calc R U . . .
C15 C 0.15863(19) 0.1449(2) 1.29611(13) 0.0420(8) Uani 1 1 d . . . . .
H15A H 0.1730 0.1423 1.3366 0.050 Uiso 1 1 calc R U . . .
C14 C 0.21109(19) 0.1637(2) 1.25179(13) 0.0443(8) Uani 1 1 d . . . . .
H14 H 0.2674 0.1761 1.2557 0.053 Uiso 1 1 calc R U . . .
C57 C 0.16733(17) 0.0451(2) 0.64734(13) 0.0366(7) Uani 1 1 d . . . . .
C16 C 0.23347(18) 0.0723(2) 0.60397(13) 0.0361(7) Uani 1 1 d . . . . .
C17 C 0.2401(2) 0.0362(2) 0.54841(15) 0.0499(9) Uani 1 1 d . . . . .
H17 H 0.2023 -0.0037 0.5372 0.060 Uiso 1 1 calc R U . . .
C18 C 0.3024(2) 0.0587(2) 0.50910(15) 0.0521(9) Uani 1 1 d . . . . .
H18 H 0.3065 0.0329 0.4721 0.062 Uiso 1 1 calc R U . . .
C19 C 0.35851(19) 0.1186(2) 0.52387(14) 0.0395(7) Uani 1 1 d . . . . .
C20 C 0.34848(18) 0.15623(19) 0.57914(14) 0.0355(7) Uani 1 1 d . . . . .
C21 C 0.28732(18) 0.13401(19) 0.61951(13) 0.0349(7) Uani 1 1 d . . . . .
H21 H 0.2826 0.1601 0.6563 0.042 Uiso 1 1 calc R U . . .
C22 C 0.43394(19) 0.1323(2) 0.48636(14) 0.0382(7) Uani 1 1 d . . . . .
C23 C 0.43408(19) 0.1571(2) 0.42702(14) 0.0428(8) Uani 1 1 d . . . . .
C24 C 0.50677(18) 0.1626(2) 0.39363(13) 0.0421(8) Uani 1 1 d . . . . .
H24 H 0.5045 0.1775 0.3534 0.051 Uiso 1 1 calc R U . . .
C25 C 0.58218(17) 0.14571(18) 0.42085(13) 0.0333(6) Uani 1 1 d . . . . .
C26 C 0.5837(2) 0.1227(2) 0.48021(15) 0.0465(8) Uani 1 1 d . . . . .
H26 H 0.6345 0.1126 0.4991 0.056 Uiso 1 1 calc R U . . .
C27 C 0.5107(2) 0.1145(2) 0.51207(14) 0.0487(9) Uani 1 1 d . . . . .
H27 H 0.5131 0.0966 0.5516 0.058 Uiso 1 1 calc R U . . .
C28 C 0.66236(18) 0.15673(18) 0.38819(13) 0.0339(6) Uani 1 1 d . . . . .
C29 C 0.13384(16) -0.09935(17) 0.78382(12) 0.0264(6) Uani 1 1 d . . . . .
C30 C 0.19422(16) -0.11589(16) 0.83395(12) 0.0269(6) Uani 1 1 d . . . . .
C31 C 0.26367(18) -0.16379(19) 0.82503(13) 0.0358(7) Uani 1 1 d . . . . .
H31 H 0.2724 -0.1874 0.7877 0.043 Uiso 1 1 calc R U . . .
C32 C 0.32011(19) -0.1767(2) 0.87117(14) 0.0391(7) Uani 1 1 d . . . . .
H32 H 0.3667 -0.2088 0.8643 0.047 Uiso 1 1 calc R U . . .
C33 C 0.30896(18) -0.14304(19) 0.92767(13) 0.0343(6) Uani 1 1 d . . . . .
C34 C 0.23664(19) -0.09757(19) 0.93588(13) 0.0341(6) Uani 1 1 d . . . . .
C35 C 0.17988(17) -0.08322(17) 0.88998(12) 0.0301(6) Uani 1 1 d . . . . .
H35 H 0.1327 -0.0520 0.8968 0.036 Uiso 1 1 calc R U . . .
C36 C 0.37226(18) -0.1620(2) 0.97494(13) 0.0366(7) Uani 1 1 d . . . . .
C37 C 0.45016(19) -0.12507(18) 0.97780(13) 0.0357(7) Uani 1 1 d . . . . .
C38 C 0.51271(19) -0.15077(19) 1.01600(13) 0.0361(7) Uani 1 1 d . . . . .
H38 H 0.5644 -0.1252 1.0161 0.043 Uiso 1 1 calc R U . . .
C39 C 0.49802(17) -0.21475(18) 1.05413(12) 0.0322(6) Uani 1 1 d . . . . .
C40 C 0.42095(19) -0.2522(2) 1.05261(15) 0.0466(8) Uani 1 1 d . . . . .
H40 H 0.4102 -0.2950 1.0784 0.056 Uiso 1 1 calc R U . . .
C41 C 0.3595(2) -0.2263(2) 1.01280(16) 0.0510(9) Uani 1 1 d . . . . .
H41 H 0.3085 -0.2530 1.0117 0.061 Uiso 1 1 calc R U . . .
C42 C 0.56725(17) -0.24441(18) 1.09353(12) 0.0312(6) Uani 1 1 d . . . . .
C43 C -0.07636(17) 0.07030(18) 0.74910(14) 0.0337(7) Uani 1 1 d . . . . .
C44 C -0.17051(17) 0.07036(19) 0.75543(13) 0.0335(6) Uani 1 1 d . . . . .
C45 C -0.21969(17) 0.06384(19) 0.70479(13) 0.0349(7) Uani 1 1 d . . . . .
H45 H -0.1953 0.0604 0.6671 0.042 Uiso 1 1 calc R U . . .
C46 C -0.30567(17) 0.06241(19) 0.71001(13) 0.0336(6) Uani 1 1 d . . . . .
C47 C -0.34588(17) 0.06607(19) 0.76496(14) 0.0342(7) Uani 1 1 d . . . . .
C48 C -0.29547(19) 0.0726(3) 0.81527(14) 0.0504(9) Uani 1 1 d . . . . .
H48 H -0.3199 0.0756 0.8530 0.061 Uiso 1 1 calc R U . . .
C49 C -0.20899(19) 0.0750(3) 0.81090(15) 0.0508(9) Uani 1 1 d . . . . .
H49 H -0.1766 0.0797 0.8456 0.061 Uiso 1 1 calc R U . . .
C50 C -0.43888(17) 0.07294(19) 0.77111(13) 0.0338(7) Uani 1 1 d . . . . .
C51 C -0.47277(17) 0.14915(19) 0.76723(14) 0.0370(7) Uani 1 1 d . . . . .
H51 H -0.4375 0.1929 0.7614 0.044 Uiso 1 1 calc R U . . .
C52 C -0.55782(17) 0.16247(19) 0.77169(14) 0.0354(7) Uani 1 1 d . . . . .
H52 H -0.5787 0.2145 0.7675 0.042 Uiso 1 1 calc R U . . .
C53 C -0.61197(16) 0.09929(18) 0.78223(13) 0.0301(6) Uani 1 1 d . . . . .
C54 C -0.57977(17) 0.02224(19) 0.78684(14) 0.0353(7) Uani 1 1 d . . . . .
H54 H -0.6151 -0.0213 0.7934 0.042 Uiso 1 1 calc R U . . .
C55 C -0.49474(17) 0.01009(18) 0.78163(14) 0.0356(7) Uani 1 1 d . . . . .
C56 C -0.70476(17) 0.11329(19) 0.78865(13) 0.0323(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
Cd1 O1 2.173(2) . ?
Cd1 N5 2.242(2) 3_557 ?
Cd1 O18 2.269(2) . ?
Cd1 O1W 2.386(2) . ?
Cd1 O12 2.496(2) 4 ?
Cd1 O9 2.531(2) . ?
Cd1 O10 2.622(2) . ?
Cd2 O2 2.271(2) . ?
Cd2 N1 2.296(2) . ?
Cd2 O2W 2.303(3) . ?
Cd2 O17 2.330(2) . ?
Cd2 O20 2.333(2) 1_655 ?
Cd2 O10 2.362(2) . ?
Cd3 O9 2.201(2) 2_456 ?
Cd3 O19 2.243(2) . ?
Cd3 O3 2.294(2) 4_466 ?
Cd3 O11 2.335(2) 3_557 ?
Cd3 O4 2.357(2) 4_466 ?
Cd3 O12 2.387(2) 3_557 ?
Cd3 C28 2.657(3) 4_466 ?
Cd3 C42 2.701(3) 3_557 ?
N1 C7 1.307(4) . ?
N1 C9 1.372(4) . ?
N2 C7 1.352(4) . ?
N2 C8 1.378(4) . ?
N2 C2 1.430(3) . ?
N3 C10 1.308(4) . ?
N3 C12 1.374(5) . ?
N4 C10 1.347(4) . ?
N4 C11 1.373(4) . ?
N4 C4 1.433(4) . ?
N5 C13 1.308(4) . ?
N5 C15 1.372(4) . ?
N5 Cd1 2.242(2) 3_557 ?
N6 C13 1.348(4) . ?
N6 C14 1.375(4) . ?
N6 C5 1.433(3) . ?
N7 O6 1.208(4) . ?
N7 O5 1.212(4) . ?
N7 C20 1.469(4) . ?
N8 O7 1.110(5) . ?
N8 O8 1.146(5) . ?
N8 C23 1.462(5) . ?
N9 O14 1.204(4) . ?
N9 O13 1.205(4) . ?
N9 C34 1.475(4) . ?
N10 O16 1.209(4) . ?
N10 O15 1.221(4) . ?
N10 C37 1.474(4) . ?
N11 O22 1.205(4) . ?
N11 O21 1.216(4) . ?
N11 C46 1.467(4) . ?
N12 O23 1.193(4) . ?
N12 O24 1.206(4) . ?
N12 C55 1.467(4) . ?
C6 C4 1.379(4) . ?
C6 C5 1.385(4) . ?
C6 H6 0.9300 . ?
O1 C57 1.251(4) . ?
O2 C57 1.232(4) . ?
O3 C28 1.246(4) . ?
O3 Cd3 2.294(2) 4_765 ?
O4 C28 1.259(4) . ?
O4 Cd3 2.358(2) 4_765 ?
O9 C29 1.258(3) . ?
O9 Cd3 2.201(2) 2_446 ?
O10 C29 1.251(3) . ?
O11 C42 1.254(4) . ?
O11 Cd3 2.335(2) 3_557 ?
O12 C42 1.261(4) . ?
O12 Cd3 2.387(2) 3_557 ?
O12 Cd1 2.496(2) 4_656 ?
O17 C43 1.242(4) . ?
O18 C43 1.254(4) . ?
O19 C56 1.263(4) . ?
O20 C56 1.243(4) . ?
O20 Cd2 2.333(2) 1_455 ?
O1W H1WA 0.8671 . ?
O1W H1WB 0.9602 . ?
O2W H2WA 0.8158 . ?
O2W H2WB 0.9111 . ?
C1 C2 1.379(4) . ?
C1 C5 1.381(4) . ?
C1 H1 0.9300 . ?
C2 C3 1.382(4) . ?
C3 C4 1.376(4) . ?
C3 H3 0.9300 . ?
C7 H7 0.9300 . ?
C9 C8 1.342(4) . ?
C9 H9 0.9300 . ?
C8 H8 0.9300 . ?
C10 H10 0.9300 . ?
C12 C11 1.347(5) . ?
C12 H12 0.9300 . ?
C11 H11 0.9300 . ?
C13 H13 0.9300 . ?
C15 C14 1.339(4) . ?
C15 H15A 0.9300 . ?
C14 H14 0.9300 . ?
C57 C16 1.509(4) . ?
C16 C17 1.379(4) . ?
C16 C21 1.382(4) . ?
C17 C18 1.385(4) . ?
C17 H17 0.9300 . ?
C18 C19 1.379(5) . ?
C18 H18 0.9300 . ?
C19 C20 1.390(4) . ?
C19 C22 1.493(4) . ?
C20 C21 1.385(4) . ?
C21 H21 0.9300 . ?
C22 C23 1.383(4) . ?
C22 C27 1.386(5) . ?
C23 C24 1.390(4) . ?
C24 C25 1.377(4) . ?
C24 H24 0.9300 . ?
C25 C26 1.376(4) . ?
C25 C28 1.493(4) . ?
C26 C27 1.379(4) . ?
C26 H26 0.9300 . ?
C27 H27 0.9300 . ?
C28 Cd3 2.657(3) 4_765 ?
C29 C30 1.497(4) . ?
C30 C35 1.381(4) . ?
C30 C31 1.383(4) . ?
C31 C32 1.381(4) . ?
C31 H31 0.9300 . ?
C32 C33 1.389(4) . ?
C32 H32 0.9300 . ?
C33 C34 1.396(4) . ?
C33 C36 1.490(4) . ?
C34 C35 1.384(4) . ?
C35 H35 0.9300 . ?
C36 C41 1.375(5) . ?
C36 C37 1.392(4) . ?
C37 C38 1.377(4) . ?
C38 C39 1.380(4) . ?
C38 H38 0.9300 . ?
C39 C40 1.383(4) . ?
C39 C42 1.493(4) . ?
C40 C41 1.388(4) . ?
C40 H40 0.9300 . ?
C41 H41 0.9300 . ?
C42 Cd3 2.701(3) 3_557 ?
C43 C44 1.517(4) . ?
C44 C45 1.375(4) . ?
C44 C49 1.387(4) . ?
C45 C46 1.384(4) . ?
C45 H45 0.9300 . ?
C46 C47 1.389(4) . ?
C47 C48 1.380(4) . ?
C47 C50 1.503(4) . ?
C48 C49 1.391(4) . ?
C48 H48 0.9300 . ?
C49 H49 0.9300 . ?
C50 C51 1.378(4) . ?
C50 C55 1.395(4) . ?
C51 C52 1.386(4) . ?
C51 H51 0.9300 . ?
C52 C53 1.382(4) . ?
C52 H52 0.9300 . ?
C53 C54 1.382(4) . ?
C53 C56 1.514(4) . ?
C54 C55 1.384(4) . ?
C54 H54 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Cd1 N5 170.00(10) . 3_557 ?
O1 Cd1 O18 103.47(9) . . ?
N5 Cd1 O18 85.84(9) 3_557 . ?
O1 Cd1 O1W 85.45(10) . . ?
N5 Cd1 O1W 99.50(9) 3_557 . ?
O18 Cd1 O1W 82.96(8) . . ?
O1 Cd1 O12 83.73(9) . 4 ?
N5 Cd1 O12 89.19(9) 3_557 4 ?
O18 Cd1 O12 155.89(7) . 4 ?
O1W Cd1 O12 74.61(8) . 4 ?
O1 Cd1 O9 78.45(10) . . ?
N5 Cd1 O9 92.56(8) 3_557 . ?
O18 Cd1 O9 133.01(7) . . ?
O1W Cd1 O9 143.02(7) . . ?
O12 Cd1 O9 70.72(7) 4 . ?
O1 Cd1 O10 93.30(9) . . ?
N5 Cd1 O10 84.07(7) 3_557 . ?
O18 Cd1 O10 83.19(7) . . ?
O1W Cd1 O10 165.40(7) . . ?
O12 Cd1 O10 119.76(6) 4 . ?
O9 Cd1 O10 50.03(6) . . ?
O2 Cd2 N1 165.38(9) . . ?
O2 Cd2 O2W 80.51(10) . . ?
N1 Cd2 O2W 95.99(10) . . ?
O2 Cd2 O17 109.61(8) . . ?
N1 Cd2 O17 83.55(8) . . ?
O2W Cd2 O17 80.36(9) . . ?
O2 Cd2 O20 78.81(9) . 1_655 ?
N1 Cd2 O20 90.98(9) . 1_655 ?
O2W Cd2 O20 120.25(9) . 1_655 ?
O17 Cd2 O20 159.21(9) . 1_655 ?
O2 Cd2 O10 93.11(8) . . ?
N1 Cd2 O10 96.13(8) . . ?
O2W Cd2 O10 152.97(8) . . ?
O17 Cd2 O10 77.13(8) . . ?
O20 Cd2 O10 83.57(7) 1_655 . ?
O9 Cd3 O19 96.38(8) 2_456 . ?
O9 Cd3 O3 132.90(9) 2_456 4_466 ?
O19 Cd3 O3 122.20(8) . 4_466 ?
O9 Cd3 O11 127.15(8) 2_456 3_557 ?
O19 Cd3 O11 85.06(8) . 3_557 ?
O3 Cd3 O11 85.47(8) 4_466 3_557 ?
O9 Cd3 O4 107.04(8) 2_456 4_466 ?
O19 Cd3 O4 85.81(8) . 4_466 ?
O3 Cd3 O4 56.04(7) 4_466 4_466 ?
O11 Cd3 O4 125.68(8) 3_557 4_466 ?
O9 Cd3 O12 78.60(7) 2_456 3_557 ?
O19 Cd3 O12 117.82(7) . 3_557 ?
O3 Cd3 O12 102.20(8) 4_466 3_557 ?
O11 Cd3 O12 55.46(7) 3_557 3_557 ?
O4 Cd3 O12 155.41(8) 4_466 3_557 ?
O9 Cd3 C28 125.67(9) 2_456 4_466 ?
O19 Cd3 C28 103.39(9) . 4_466 ?
O3 Cd3 C28 27.95(8) 4_466 4_466 ?
O11 Cd3 C28 104.81(8) 3_557 4_466 ?
O4 Cd3 C28 28.28(8) 4_466 4_466 ?
O12 Cd3 C28 129.86(9) 3_557 4_466 ?
O9 Cd3 C42 103.33(8) 2_456 3_557 ?
O19 Cd3 C42 102.32(8) . 3_557 ?
O3 Cd3 C42 94.30(8) 4_466 3_557 ?
O11 Cd3 C42 27.64(8) 3_557 3_557 ?
O4 Cd3 C42 147.45(8) 4_466 3_557 ?
O12 Cd3 C42 27.82(8) 3_557 3_557 ?
C28 Cd3 C42 120.43(9) 4_466 3_557 ?
C7 N1 C9 105.9(2) . . ?
C7 N1 Cd2 130.16(19) . . ?
C9 N1 Cd2 123.91(19) . . ?
C7 N2 C8 106.6(2) . . ?
C7 N2 C2 126.8(2) . . ?
C8 N2 C2 126.6(2) . . ?
C10 N3 C12 104.9(3) . . ?
C10 N4 C11 107.0(3) . . ?
C10 N4 C4 125.9(3) . . ?
C11 N4 C4 127.0(3) . . ?
C13 N5 C15 105.6(2) . . ?
C13 N5 Cd1 125.98(19) . 3_557 ?
C15 N5 Cd1 126.11(19) . 3_557 ?
C13 N6 C14 106.4(2) . . ?
C13 N6 C5 126.9(2) . . ?
C14 N6 C5 126.6(2) . . ?
O6 N7 O5 123.5(3) . . ?
O6 N7 C20 117.8(3) . . ?
O5 N7 C20 118.6(3) . . ?
O7 N8 O8 116.6(5) . . ?
O7 N8 C23 123.7(4) . . ?
O8 N8 C23 119.5(4) . . ?
O14 N9 O13 122.9(3) . . ?
O14 N9 C34 118.6(3) . . ?
O13 N9 C34 118.4(3) . . ?
O16 N10 O15 124.0(3) . . ?
O16 N10 C37 117.8(3) . . ?
O15 N10 C37 118.2(3) . . ?
O22 N11 O21 122.1(3) . . ?
O22 N11 C46 119.8(3) . . ?
O21 N11 C46 118.1(3) . . ?
O23 N12 O24 121.0(3) . . ?
O23 N12 C55 119.7(3) . . ?
O24 N12 C55 119.2(3) . . ?
C4 C6 C5 118.3(3) . . ?
C4 C6 H6 120.8 . . ?
C5 C6 H6 120.8 . . ?
C57 O1 Cd1 123.5(2) . . ?
C57 O2 Cd2 142.1(2) . . ?
C28 O3 Cd3 92.44(18) . 4_765 ?
C28 O4 Cd3 89.17(17) . 4_765 ?
C29 O9 Cd3 152.90(19) . 2_446 ?
C29 O9 Cd1 96.57(17) . . ?
Cd3 O9 Cd1 99.07(7) 2_446 . ?
C29 O10 Cd2 126.22(17) . . ?
C29 O10 Cd1 92.42(16) . . ?
Cd2 O10 Cd1 100.48(7) . . ?
C42 O11 Cd3 92.63(17) . 3_557 ?
C42 O12 Cd3 90.09(17) . 3_557 ?
C42 O12 Cd1 173.60(19) . 4_656 ?
Cd3 O12 Cd1 95.20(7) 3_557 4_656 ?
C43 O17 Cd2 119.26(19) . . ?
C43 O18 Cd1 126.50(19) . . ?
C56 O19 Cd3 132.37(19) . . ?
C56 O20 Cd2 108.65(19) . 1_455 ?
Cd1 O1W H1WA 113.3 . . ?
Cd1 O1W H1WB 114.3 . . ?
H1WA O1W H1WB 100.6 . . ?
Cd2 O2W H2WA 124.1 . . ?
Cd2 O2W H2WB 116.8 . . ?
H2WA O2W H2WB 110.8 . . ?
C2 C1 C5 118.8(3) . . ?
C2 C1 H1 120.6 . . ?
C5 C1 H1 120.6 . . ?
C1 C2 C3 121.0(3) . . ?
C1 C2 N2 120.3(2) . . ?
C3 C2 N2 118.8(2) . . ?
C4 C3 C2 118.9(3) . . ?
C4 C3 H3 120.6 . . ?
C2 C3 H3 120.6 . . ?
C3 C4 C6 121.6(3) . . ?
C3 C4 N4 118.9(2) . . ?
C6 C4 N4 119.4(3) . . ?
C1 C5 C6 121.3(3) . . ?
C1 C5 N6 120.1(2) . . ?
C6 C5 N6 118.6(3) . . ?
N1 C7 N2 111.3(2) . . ?
N1 C7 H7 124.3 . . ?
N2 C7 H7 124.3 . . ?
C8 C9 N1 110.0(3) . . ?
C8 C9 H9 125.0 . . ?
N1 C9 H9 125.0 . . ?
C9 C8 N2 106.2(3) . . ?
C9 C8 H8 126.9 . . ?
N2 C8 H8 126.9 . . ?
N3 C10 N4 111.9(3) . . ?
N3 C10 H10 124.0 . . ?
N4 C10 H10 124.0 . . ?
C11 C12 N3 110.8(3) . . ?
C11 C12 H12 124.6 . . ?
N3 C12 H12 124.6 . . ?
C12 C11 N4 105.4(3) . . ?
C12 C11 H11 127.3 . . ?
N4 C11 H11 127.3 . . ?
N5 C13 N6 111.6(2) . . ?
N5 C13 H13 124.2 . . ?
N6 C13 H13 124.2 . . ?
C14 C15 N5 110.0(3) . . ?
C14 C15 H15A 125.0 . . ?
N5 C15 H15A 125.0 . . ?
C15 C14 N6 106.4(3) . . ?
C15 C14 H14 126.8 . . ?
N6 C14 H14 126.8 . . ?
O2 C57 O1 126.6(3) . . ?
O2 C57 C16 117.4(3) . . ?
O1 C57 C16 116.0(3) . . ?
C17 C16 C21 119.6(3) . . ?
C17 C16 C57 120.2(3) . . ?
C21 C16 C57 120.1(3) . . ?
C16 C17 C18 120.7(3) . . ?
C16 C17 H17 119.7 . . ?
C18 C17 H17 119.7 . . ?
C19 C18 C17 121.1(3) . . ?
C19 C18 H18 119.5 . . ?
C17 C18 H18 119.5 . . ?
C18 C19 C20 117.1(3) . . ?
C18 C19 C22 120.4(3) . . ?
C20 C19 C22 121.8(3) . . ?
C21 C20 C19 122.8(3) . . ?
C21 C20 N7 117.7(3) . . ?
C19 C20 N7 119.5(3) . . ?
C16 C21 C20 118.6(3) . . ?
C16 C21 H21 120.7 . . ?
C20 C21 H21 120.7 . . ?
C23 C22 C27 116.7(3) . . ?
C23 C22 C19 125.9(3) . . ?
C27 C22 C19 117.2(3) . . ?
C22 C23 C24 122.5(3) . . ?
C22 C23 N8 121.1(3) . . ?
C24 C23 N8 116.4(3) . . ?
C25 C24 C23 119.2(3) . . ?
C25 C24 H24 120.4 . . ?
C23 C24 H24 120.4 . . ?
C26 C25 C24 119.2(3) . . ?
C26 C25 C28 119.6(3) . . ?
C24 C25 C28 121.1(3) . . ?
C25 C26 C27 120.9(3) . . ?
C25 C26 H26 119.6 . . ?
C27 C26 H26 119.6 . . ?
C26 C27 C22 121.4(3) . . ?
C26 C27 H27 119.3 . . ?
C22 C27 H27 119.3 . . ?
O3 C28 O4 121.5(3) . . ?
O3 C28 C25 118.6(3) . . ?
O4 C28 C25 119.9(3) . . ?
O3 C28 Cd3 59.62(15) . 4_765 ?
O4 C28 Cd3 62.54(15) . 4_765 ?
C25 C28 Cd3 169.6(2) . 4_765 ?
O10 C29 O9 120.7(2) . . ?
O10 C29 C30 119.7(2) . . ?
O9 C29 C30 119.6(2) . . ?
C35 C30 C31 119.7(2) . . ?
C35 C30 C29 119.4(2) . . ?
C31 C30 C29 121.0(2) . . ?
C32 C31 C30 120.4(3) . . ?
C32 C31 H31 119.8 . . ?
C30 C31 H31 119.8 . . ?
C31 C32 C33 121.5(3) . . ?
C31 C32 H32 119.2 . . ?
C33 C32 H32 119.2 . . ?
C32 C33 C34 116.7(3) . . ?
C32 C33 C36 117.6(3) . . ?
C34 C33 C36 125.7(3) . . ?
C35 C34 C33 122.6(3) . . ?
C35 C34 N9 117.0(3) . . ?
C33 C34 N9 120.4(3) . . ?
C30 C35 C34 119.1(3) . . ?
C30 C35 H35 120.4 . . ?
C34 C35 H35 120.4 . . ?
C41 C36 C37 116.8(3) . . ?
C41 C36 C33 119.5(3) . . ?
C37 C36 C33 123.0(3) . . ?
C38 C37 C36 122.7(3) . . ?
C38 C37 N10 117.0(3) . . ?
C36 C37 N10 120.3(3) . . ?
C37 C38 C39 119.4(3) . . ?
C37 C38 H38 120.3 . . ?
C39 C38 H38 120.3 . . ?
C38 C39 C40 119.1(3) . . ?
C38 C39 C42 119.0(3) . . ?
C40 C39 C42 121.7(3) . . ?
C39 C40 C41 120.4(3) . . ?
C39 C40 H40 119.8 . . ?
C41 C40 H40 119.8 . . ?
C36 C41 C40 121.6(3) . . ?
C36 C41 H41 119.2 . . ?
C40 C41 H41 119.2 . . ?
O11 C42 O12 121.8(3) . . ?
O11 C42 C39 118.7(3) . . ?
O12 C42 C39 119.4(3) . . ?
O11 C42 Cd3 59.73(14) . 3_557 ?
O12 C42 Cd3 62.09(14) . 3_557 ?
C39 C42 Cd3 178.2(2) . 3_557 ?
O17 C43 O18 125.9(3) . . ?
O17 C43 C44 117.5(3) . . ?
O18 C43 C44 116.6(3) . . ?
C45 C44 C49 118.6(3) . . ?
C45 C44 C43 119.2(3) . . ?
C49 C44 C43 122.2(3) . . ?
C44 C45 C46 119.8(3) . . ?
C44 C45 H45 120.1 . . ?
C46 C45 H45 120.1 . . ?
C45 C46 C47 122.9(3) . . ?
C45 C46 N11 116.2(3) . . ?
C47 C46 N11 121.0(3) . . ?
C48 C47 C46 116.4(3) . . ?
C48 C47 C50 119.7(3) . . ?
C46 C47 C50 123.5(3) . . ?
C47 C48 C49 121.5(3) . . ?
C47 C48 H48 119.2 . . ?
C49 C48 H48 119.2 . . ?
C44 C49 C48 120.7(3) . . ?
C44 C49 H49 119.6 . . ?
C48 C49 H49 119.6 . . ?
C51 C50 C55 116.3(3) . . ?
C51 C50 C47 117.1(3) . . ?
C55 C50 C47 126.7(3) . . ?
C50 C51 C52 122.0(3) . . ?
C50 C51 H51 119.0 . . ?
C52 C51 H51 119.0 . . ?
C53 C52 C51 120.7(3) . . ?
C53 C52 H52 119.6 . . ?
C51 C52 H52 119.6 . . ?
C52 C53 C54 118.6(2) . . ?
C52 C53 C56 121.3(3) . . ?
C54 C53 C56 120.1(3) . . ?
C53 C54 C55 119.7(3) . . ?
C53 C54 H54 120.1 . . ?
C55 C54 H54 120.1 . . ?
C54 C55 C50 122.6(3) . . ?
C54 C55 N12 117.1(3) . . ?
C50 C55 N12 120.3(3) . . ?
O20 C56 O19 122.5(3) . . ?
O20 C56 C53 118.2(3) . . ?
O19 C56 C53 119.3(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
C5 C1 C2 C3 3.1(5) . . . . ?
C5 C1 C2 N2 -177.1(3) . . . . ?
C7 N2 C2 C1 -156.2(3) . . . . ?
C8 N2 C2 C1 27.7(5) . . . . ?
C7 N2 C2 C3 23.6(5) . . . . ?
C8 N2 C2 C3 -152.5(3) . . . . ?
C1 C2 C3 C4 -1.8(5) . . . . ?
N2 C2 C3 C4 178.5(3) . . . . ?
C2 C3 C4 C6 -0.6(5) . . . . ?
C2 C3 C4 N4 -178.0(3) . . . . ?
C5 C6 C4 C3 1.6(5) . . . . ?
C5 C6 C4 N4 178.9(3) . . . . ?
C10 N4 C4 C3 38.3(5) . . . . ?
C11 N4 C4 C3 -141.2(3) . . . . ?
C10 N4 C4 C6 -139.1(3) . . . . ?
C11 N4 C4 C6 41.4(5) . . . . ?
C2 C1 C5 C6 -2.2(5) . . . . ?
C2 C1 C5 N6 177.3(3) . . . . ?
C4 C6 C5 C1 -0.1(5) . . . . ?
C4 C6 C5 N6 -179.6(3) . . . . ?
C13 N6 C5 C1 -21.2(5) . . . . ?
C14 N6 C5 C1 159.7(3) . . . . ?
C13 N6 C5 C6 158.3(3) . . . . ?
C14 N6 C5 C6 -20.8(5) . . . . ?
C9 N1 C7 N2 -0.6(4) . . . . ?
Cd2 N1 C7 N2 177.68(19) . . . . ?
C8 N2 C7 N1 0.6(4) . . . . ?
C2 N2 C7 N1 -176.1(3) . . . . ?
C7 N1 C9 C8 0.3(4) . . . . ?
Cd2 N1 C9 C8 -178.1(2) . . . . ?
N1 C9 C8 N2 0.1(4) . . . . ?
C7 N2 C8 C9 -0.4(4) . . . . ?
C2 N2 C8 C9 176.3(3) . . . . ?
C12 N3 C10 N4 0.3(4) . . . . ?
C11 N4 C10 N3 -0.5(4) . . . . ?
C4 N4 C10 N3 179.9(3) . . . . ?
C10 N3 C12 C11 0.0(4) . . . . ?
N3 C12 C11 N4 -0.3(4) . . . . ?
C10 N4 C11 C12 0.5(4) . . . . ?
C4 N4 C11 C12 -179.9(3) . . . . ?
C15 N5 C13 N6 -0.2(4) . . . . ?
Cd1 N5 C13 N6 -163.6(2) 3_557 . . . ?
C14 N6 C13 N5 0.3(4) . . . . ?
C5 N6 C13 N5 -178.9(3) . . . . ?
C13 N5 C15 C14 -0.1(4) . . . . ?
Cd1 N5 C15 C14 163.4(2) 3_557 . . . ?
N5 C15 C14 N6 0.3(4) . . . . ?
C13 N6 C14 C15 -0.4(4) . . . . ?
C5 N6 C14 C15 178.9(3) . . . . ?
Cd2 O2 C57 O1 38.2(6) . . . . ?
Cd2 O2 C57 C16 -142.9(3) . . . . ?
Cd1 O1 C57 O2 13.0(5) . . . . ?
Cd1 O1 C57 C16 -165.9(2) . . . . ?
O2 C57 C16 C17 -159.5(3) . . . . ?
O1 C57 C16 C17 19.5(5) . . . . ?
O2 C57 C16 C21 19.9(4) . . . . ?
O1 C57 C16 C21 -161.1(3) . . . . ?
C21 C16 C17 C18 2.9(6) . . . . ?
C57 C16 C17 C18 -177.7(3) . . . . ?
C16 C17 C18 C19 -1.2(6) . . . . ?
C17 C18 C19 C20 -1.3(6) . . . . ?
C17 C18 C19 C22 169.1(4) . . . . ?
C18 C19 C20 C21 2.3(5) . . . . ?
C22 C19 C20 C21 -168.1(3) . . . . ?
C18 C19 C20 N7 -176.0(3) . . . . ?
C22 C19 C20 N7 13.7(5) . . . . ?
O6 N7 C20 C21 -139.1(3) . . . . ?
O5 N7 C20 C21 37.7(5) . . . . ?
O6 N7 C20 C19 39.2(5) . . . . ?
O5 N7 C20 C19 -143.9(4) . . . . ?
C17 C16 C21 C20 -2.0(5) . . . . ?
C57 C16 C21 C20 178.6(3) . . . . ?
C19 C20 C21 C16 -0.6(5) . . . . ?
N7 C20 C21 C16 177.7(3) . . . . ?
C18 C19 C22 C23 64.1(5) . . . . ?
C20 C19 C22 C23 -125.9(4) . . . . ?
C18 C19 C22 C27 -112.2(4) . . . . ?
C20 C19 C22 C27 57.8(5) . . . . ?
C27 C22 C23 C24 1.3(5) . . . . ?
C19 C22 C23 C24 -174.9(3) . . . . ?
C27 C22 C23 N8 -177.0(4) . . . . ?
C19 C22 C23 N8 6.8(6) . . . . ?
O7 N8 C23 C22 18.2(10) . . . . ?
O8 N8 C23 C22 -167.6(7) . . . . ?
O7 N8 C23 C24 -160.2(7) . . . . ?
O8 N8 C23 C24 14.0(9) . . . . ?
C22 C23 C24 C25 -2.4(6) . . . . ?
N8 C23 C24 C25 175.9(4) . . . . ?
C23 C24 C25 C26 0.9(5) . . . . ?
C23 C24 C25 C28 -175.4(3) . . . . ?
C24 C25 C26 C27 1.6(5) . . . . ?
C28 C25 C26 C27 178.0(3) . . . . ?
C25 C26 C27 C22 -2.8(6) . . . . ?
C23 C22 C27 C26 1.3(6) . . . . ?
C19 C22 C27 C26 177.8(3) . . . . ?
Cd3 O3 C28 O4 9.5(3) 4_765 . . . ?
Cd3 O3 C28 C25 -168.2(2) 4_765 . . . ?
Cd3 O4 C28 O3 -9.2(3) 4_765 . . . ?
Cd3 O4 C28 C25 168.4(3) 4_765 . . . ?
C26 C25 C28 O3 -10.2(5) . . . . ?
C24 C25 C28 O3 166.1(3) . . . . ?
C26 C25 C28 O4 172.1(3) . . . . ?
C24 C25 C28 O4 -11.7(5) . . . . ?
C26 C25 C28 Cd3 -87.5(13) . . . 4_765 ?
C24 C25 C28 Cd3 88.8(12) . . . 4_765 ?
Cd2 O10 C29 O9 -110.4(3) . . . . ?
Cd1 O10 C29 O9 -5.6(3) . . . . ?
Cd2 O10 C29 C30 72.0(3) . . . . ?
Cd1 O10 C29 C30 176.9(2) . . . . ?
Cd3 O9 C29 O10 130.8(4) 2_446 . . . ?
Cd1 O9 C29 O10 5.8(3) . . . . ?
Cd3 O9 C29 C30 -51.7(5) 2_446 . . . ?
Cd1 O9 C29 C30 -176.7(2) . . . . ?
O10 C29 C30 C35 15.1(4) . . . . ?
O9 C29 C30 C35 -162.4(3) . . . . ?
O10 C29 C30 C31 -165.3(3) . . . . ?
O9 C29 C30 C31 17.1(4) . . . . ?
C35 C30 C31 C32 -2.3(5) . . . . ?
C29 C30 C31 C32 178.2(3) . . . . ?
C30 C31 C32 C33 0.5(5) . . . . ?
C31 C32 C33 C34 1.9(5) . . . . ?
C31 C32 C33 C36 178.6(3) . . . . ?
C32 C33 C34 C35 -2.6(5) . . . . ?
C36 C33 C34 C35 -179.1(3) . . . . ?
C32 C33 C34 N9 177.3(3) . . . . ?
C36 C33 C34 N9 0.9(5) . . . . ?
O14 N9 C34 C35 -156.4(4) . . . . ?
O13 N9 C34 C35 21.8(5) . . . . ?
O14 N9 C34 C33 23.6(5) . . . . ?
O13 N9 C34 C33 -158.2(4) . . . . ?
C31 C30 C35 C34 1.6(4) . . . . ?
C29 C30 C35 C34 -178.9(3) . . . . ?
C33 C34 C35 C30 1.0(5) . . . . ?
N9 C34 C35 C30 -179.0(3) . . . . ?
C32 C33 C36 C41 -92.7(4) . . . . ?
C34 C33 C36 C41 83.8(4) . . . . ?
C32 C33 C36 C37 77.9(4) . . . . ?
C34 C33 C36 C37 -105.6(4) . . . . ?
C41 C36 C37 C38 0.4(5) . . . . ?
C33 C36 C37 C38 -170.4(3) . . . . ?
C41 C36 C37 N10 -179.5(3) . . . . ?
C33 C36 C37 N10 9.6(5) . . . . ?
O16 N10 C37 C38 25.4(5) . . . . ?
O15 N10 C37 C38 -152.2(3) . . . . ?
O16 N10 C37 C36 -154.6(4) . . . . ?
O15 N10 C37 C36 27.7(5) . . . . ?
C36 C37 C38 C39 -1.3(5) . . . . ?
N10 C37 C38 C39 178.7(3) . . . . ?
C37 C38 C39 C40 0.7(5) . . . . ?
C37 C38 C39 C42 177.5(3) . . . . ?
C38 C39 C40 C41 0.7(5) . . . . ?
C42 C39 C40 C41 -176.0(3) . . . . ?
C37 C36 C41 C40 1.0(5) . . . . ?
C33 C36 C41 C40 172.2(3) . . . . ?
C39 C40 C41 C36 -1.6(6) . . . . ?
Cd3 O11 C42 O12 -0.2(3) 3_557 . . . ?
Cd3 O11 C42 C39 -178.9(2) 3_557 . . . ?
Cd3 O12 C42 O11 0.2(3) 3_557 . . . ?
Cd3 O12 C42 C39 178.9(2) 3_557 . . . ?
C38 C39 C42 O11 3.3(4) . . . . ?
C40 C39 C42 O11 180.0(3) . . . . ?
C38 C39 C42 O12 -175.4(3) . . . . ?
C40 C39 C42 O12 1.2(4) . . . . ?
Cd2 O17 C43 O18 0.3(4) . . . . ?
Cd2 O17 C43 C44 -178.9(2) . . . . ?
Cd1 O18 C43 O17 69.8(4) . . . . ?
Cd1 O18 C43 C44 -111.0(3) . . . . ?
O17 C43 C44 C45 165.8(3) . . . . ?
O18 C43 C44 C45 -13.5(4) . . . . ?
O17 C43 C44 C49 -15.7(5) . . . . ?
O18 C43 C44 C49 165.0(3) . . . . ?
C49 C44 C45 C46 0.3(5) . . . . ?
C43 C44 C45 C46 178.9(3) . . . . ?
C44 C45 C46 C47 -1.0(5) . . . . ?
C44 C45 C46 N11 179.3(3) . . . . ?
O22 N11 C46 C45 157.1(4) . . . . ?
O21 N11 C46 C45 -22.1(5) . . . . ?
O22 N11 C46 C47 -22.5(5) . . . . ?
O21 N11 C46 C47 158.2(4) . . . . ?
C45 C46 C47 C48 1.0(5) . . . . ?
N11 C46 C47 C48 -179.3(3) . . . . ?
C45 C46 C47 C50 173.7(3) . . . . ?
N11 C46 C47 C50 -6.7(5) . . . . ?
C46 C47 C48 C49 -0.4(6) . . . . ?
C50 C47 C48 C49 -173.3(4) . . . . ?
C45 C44 C49 C48 0.3(6) . . . . ?
C43 C44 C49 C48 -178.2(3) . . . . ?
C47 C48 C49 C44 -0.3(6) . . . . ?
C48 C47 C50 C51 88.6(4) . . . . ?
C46 C47 C50 C51 -83.8(4) . . . . ?
C48 C47 C50 C55 -90.0(4) . . . . ?
C46 C47 C50 C55 97.6(4) . . . . ?
C55 C50 C51 C52 -1.9(5) . . . . ?
C47 C50 C51 C52 179.4(3) . . . . ?
C50 C51 C52 C53 2.1(5) . . . . ?
C51 C52 C53 C54 -1.5(5) . . . . ?
C51 C52 C53 C56 178.5(3) . . . . ?
C52 C53 C54 C55 0.8(5) . . . . ?
C56 C53 C54 C55 -179.2(3) . . . . ?
C53 C54 C55 C50 -0.7(5) . . . . ?
C53 C54 C55 N12 -178.8(3) . . . . ?
C51 C50 C55 C54 1.2(5) . . . . ?
C47 C50 C55 C54 179.8(3) . . . . ?
C51 C50 C55 N12 179.2(3) . . . . ?
C47 C50 C55 N12 -2.2(5) . . . . ?
O23 N12 C55 C54 175.8(4) . . . . ?
O24 N12 C55 C54 -7.6(5) . . . . ?
O23 N12 C55 C50 -2.3(6) . . . . ?
O24 N12 C55 C50 174.2(4) . . . . ?
Cd2 O20 C56 O19 8.0(4) 1_455 . . . ?
Cd2 O20 C56 C53 -170.4(2) 1_455 . . . ?
Cd3 O19 C56 O20 131.0(3) . . . . ?
Cd3 O19 C56 C53 -50.7(4) . . . . ?
C52 C53 C56 O20 174.6(3) . . . . ?
C54 C53 C56 O20 -5.4(4) . . . . ?
C52 C53 C56 O19 -3.9(4) . . . . ?
C54 C53 C56 O19 176.2(3) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C14 H14 O23 0.93 2.60 3.248(4) 126.8 3_557
C14 H14 O8 0.93 2.46 3.141(5) 130.7 1_556
C13 H13 O10 0.93 2.56 3.147(3) 121.7 3_557
C10 H10 O3 0.93 2.52 3.404(4) 158.7 4_566
C8 H8 O6 0.93 2.41 3.168(4) 138.0 4_566
C9 H9 O17 0.93 2.50 3.042(4) 117.4 .
C7 H7 O11 0.93 2.57 3.454(4) 159.2 3_657
C3 H3 O11 0.93 2.39 3.236(4) 151.8 3_657
C3 H3 O3 0.93 2.58 3.255(4) 129.6 4_566
O1W H1WB N3 0.96 2.18 3.130(4) 170.3 2_546
O1W H1WA N3 0.87 2.18 3.047(4) 173.6 4_565
O2W H2WB O4 0.91 1.80 2.703(3) 170.2 4_566
O2W H2WA O24 0.82 2.44 2.967(4) 123.0 2_456
O2W H2WA O24 0.82 2.44 2.967(4) 123.0 2_456
O2W H2WB O4 0.91 1.80 2.703(3) 170.2 4_566
O1W H1WA N3 0.87 2.18 3.047(4) 173.6 4_565
O1W H1WB N3 0.96 2.18 3.130(4) 170.3 2_546
C3 H3 O3 0.93 2.58 3.255(4) 129.6 4_566
C3 H3 O11 0.93 2.39 3.236(4) 151.8 3_657
C7 H7 O11 0.93 2.57 3.454(4) 159.2 3_657
C9 H9 O17 0.93 2.50 3.042(4) 117.4 .
C8 H8 O6 0.93 2.41 3.168(4) 138.0 4_566
C10 H10 O3 0.93 2.52 3.404(4) 158.7 4_566
C13 H13 O10 0.93 2.56 3.147(3) 121.7 3_557
C14 H14 O8 0.93 2.46 3.141(5) 130.7 1_556
C14 H14 O23 0.93 2.60 3.248(4) 126.8 3_557
O2W H2WA O24 0.82 2.44 2.967(4) 123.0 2_456
O2W H2WB O4 0.91 1.80 2.703(3) 170.2 4_566
O1W H1WA N3 0.87 2.18 3.047(4) 173.6 4_565
O1W H1WB N3 0.96 2.18 3.130(4) 170.3 2_546
C3 H3 O3 0.93 2.58 3.255(4) 129.6 4_566
C3 H3 O11 0.93 2.39 3.236(4) 151.8 3_657
C7 H7 O11 0.93 2.57 3.454(4) 159.2 3_657
C9 H9 O17 0.93 2.50 3.042(4) 117.4 .
C8 H8 O6 0.93 2.41 3.168(4) 138.0 4_566
C10 H10 O3 0.93 2.52 3.404(4) 158.7 4_566
C13 H13 O10 0.93 2.56 3.147(3) 121.7 3_557
C14 H14 O8 0.93 2.46 3.141(5) 130.7 1_556
C14 H14 O23 0.93 2.60 3.248(4) 126.8 3_557

_refine_diff_density_max         1.102
_refine_diff_density_min         -1.196
_refine_diff_density_rms         0.065

####################################################################### 
# 
# 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 1449414'
_audit_update_record             
;
2016-03-20 deposited with the CCDC.
2016-04-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C79 H46 N19 O28 Zn3,4??C5H11NO??'
_chemical_formula_sum            'C109 H90 N23 O32 Zn3'
_chemical_formula_weight         2430.14

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                   12.1150(12)
_cell_length_b                   25.7510(16)
_cell_length_c                   35.5880(13)
_cell_angle_alpha                90
_cell_angle_beta                 90.6390(14)
_cell_angle_gamma                90
_cell_volume                     11101.8(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    9982
_cell_measurement_theta_min      2.19
_cell_measurement_theta_max      25.64

_exptl_crystal_description       platelet
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.454
_exptl_crystal_F_000             5004
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.190
_exptl_absorpt_coefficient_mu    0.734
_shelx_estimated_absorpt_T_min   0.832
_shelx_estimated_absorpt_T_max   0.873
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.842
_exptl_absorpt_correction_T_max  0.871
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      123(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            45963
_diffrn_reflns_av_unetI/netI     0.0508
_diffrn_reflns_av_R_equivalents  0.0344
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_theta_min         0.976
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             19461
_reflns_number_gt                13425
_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.
;

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 -0.010 0.006 0.000 2015.4 428.9
2 -0.044 0.133 0.500 2015.5 428.1
_platon_squeeze_details          
;
In order to subtract the contribution from the disordered solvent molecules,
the SQUEEZE command was applied.
SQUEEZE removed four DEF per formula unit. This valueis calculated based upon volume/count_electrons analysis.
See ref. Bi, Y. F.; Wang, X. T.; Liao, W. P.; Wang, X. F.; Wang, X. W.;
Zhang, H. J.; Gao, S. J. Am. Chem. Soc. 2009, 131, 11650.
;

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1289P)²] 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         19461
_refine_ls_number_parameters     1180
_refine_ls_number_restraints     90
_refine_ls_R_factor_all          0.0814
_refine_ls_R_factor_gt           0.0616
_refine_ls_wR_factor_ref         0.1986
_refine_ls_wR_factor_gt          0.1884
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_restrained_S_all      1.075
_refine_ls_shift/su_max          0.032
_refine_ls_shift/su_mean         0.001

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.78299(3) 0.79148(2) 0.33474(2) 0.02487(13) Uani 1 1 d . . . . .
Zn2 Zn -0.22535(4) 0.82646(2) 0.19303(2) 0.02800(13) Uani 1 1 d . . . . .
Zn3 Zn 0.10025(4) 0.71289(2) 0.48166(2) 0.04144(16) Uani 1 1 d . . . . .
N1 N 0.7882(3) 0.78607(13) 0.39055(8) 0.0321(8) Uani 1 1 d . . . . .
N2 N 0.7480(3) 0.76501(15) 0.44843(8) 0.0362(8) Uani 1 1 d . . . . .
N3 N 0.7931(3) 0.69391(14) 0.63895(8) 0.0352(8) Uani 1 1 d . . . . .
N4 N 0.7595(3) 0.71153(14) 0.57915(9) 0.0367(8) Uani 1 1 d . . . . .
N5 N 0.2512(3) 0.68589(15) 0.49521(9) 0.0393(9) Uani 1 1 d . . . . .
N6 N 0.4288(3) 0.68246(14) 0.50441(9) 0.0375(8) Uani 1 1 d . . . . .
N7 N 0.6296(3) 0.80543(13) 0.31485(8) 0.0317(7) Uani 1 1 d . . . . .
N8 N 0.4530(3) 0.80686(13) 0.30239(8) 0.0314(7) Uani 1 1 d . . . . .
N9 N 0.0988(3) 0.71553(16) 0.42481(10) 0.0468(10) Uani 1 1 d . . . . .
N10 N 0.1375(3) 0.73364(14) 0.36641(9) 0.0347(8) Uani 1 1 d . . . . .
N11 N -0.0643(3) 0.82633(13) 0.21128(8) 0.0322(8) Uani 1 1 d . . . . .
N12 N 0.0867(3) 0.81296(13) 0.24420(8) 0.0289(7) Uani 1 1 d . . . . .
N13 N 0.7548(4) 0.50250(17) 0.29816(13) 0.0681(14) Uani 1 1 d . . . . .
N14 N 0.7453(4) 0.4857(2) 0.20811(15) 0.0780(15) Uani 1 1 d . . . . .
N15 N -0.3469(5) 0.5392(4) 0.49286(19) 0.150 Uani 1 1 d . U . . .
N16 N -0.4472(3) 0.55248(15) 0.60923(12) 0.0509(10) Uani 1 1 d . . . . .
N17 N -0.7407(4) 0.6644(2) 0.22524(15) 0.0723(14) Uani 1 1 d . . . . .
N18 N -0.7325(6) 0.62034(19) 0.31099(17) 0.0915(19) Uani 1 1 d . . . . .
N19 N 0.038(2) 0.9753(8) 0.4099(6) 0.145(8) Uani 0.5 1 d . . P A 1
N19' N 0.2426(14) 0.9962(5) 0.5184(4) 0.212(13) Uani 0.5 1 d D . P A 2
O1 O 0.6609(5) 0.50689(18) 0.30947(17) 0.121(2) Uani 1 1 d . . . . .
O2 O 0.8026(5) 0.46210(15) 0.29668(15) 0.113(2) Uani 1 1 d . . . . .
O3 O 0.7120(3) 0.52850(19) 0.21409(14) 0.0979(17) Uani 1 1 d . . . . .
O4 O 0.6834(4) 0.4514(3) 0.1978(3) 0.192(4) Uani 1 1 d . . . . .
O5 O -0.2927(2) 0.76614(12) 0.21721(8) 0.0439(7) Uani 1 1 d . . . . .
O6 O -0.4422(3) 0.79228(13) 0.18652(10) 0.0585(9) Uani 1 1 d . . . . .
O7 O -0.7078(3) 0.39005(11) 0.28922(8) 0.0437(7) Uani 1 1 d . . . . .
O8 O -0.8064(3) 0.43126(13) 0.33133(10) 0.0663(11) Uani 1 1 d . . . . .
O9 O -0.7909(4) 0.7033(2) 0.21586(17) 0.1085(18) Uani 1 1 d . . . . .
O10 O -0.7855(4) 0.6236(2) 0.2263(2) 0.161(3) Uani 1 1 d . . . . .
O11 O -0.6704(6) 0.6575(2) 0.31417(17) 0.139(3) Uani 1 1 d . . . . .
O12 O -0.8151(7) 0.6191(2) 0.3248(3) 0.235(6) Uani 1 1 d . . . . .
O13 O -0.0261(4) 0.6635(2) 0.48741(19) 0.128 Uani 1 1 d D U . . .
O14 O 0.0382(5) 0.6705(2) 0.53997(19) 0.1288(7) Uani 1 1 d D U . . .
O15 O -0.5771(4) 0.37768(14) 0.64401(13) 0.0886(15) Uani 1 1 d . . . . .
H15A H -0.6210 0.3539 0.6471 0.133 Uiso 1 1 d R U . . .
O16 O -0.4882(3) 0.31958(13) 0.60971(10) 0.0669(11) Uani 1 1 d . . . . .
O17 O -0.3858(6) 0.5634(3) 0.46920(17) 0.150 Uani 1 1 d . . . . .
O18 O -0.4397(3) 0.58745(15) 0.58668(12) 0.0778(12) Uani 1 1 d . . . . .
O19 O -0.4837(4) 0.55827(15) 0.64175(13) 0.0889(14) Uani 1 1 d . . . . .
O20 O 0.2059(4) 0.80526(18) 0.47385(15) 0.097 Uani 1 1 d . . . . .
O21 O 0.0508(4) 0.78082(15) 0.50146(12) 0.0751(11) Uani 1 1 d . . . . .
O22 O 0.8519(2) 0.73250(10) 0.30687(7) 0.0293(6) Uani 1 1 d . . . . .
O23 O 0.7190(2) 0.69130(11) 0.33605(8) 0.0434(8) Uani 1 1 d . . . . .
O24 O 1.1458(3) 0.35205(12) 0.18708(8) 0.0445(7) Uani 1 1 d . . . . .
O25 O 0.9985(3) 0.35338(14) 0.14924(9) 0.0585(9) Uani 1 1 d . . . . .
O26 O -0.3647(4) 0.4918(3) 0.49478(16) 0.150 Uani 1 1 d D . . . .
O27 O 0.136(2) 0.9721(6) 0.3956(5) 0.178(7) Uani 0.5 1 d . . P A 1
O28 O -0.034(2) 1.0002(7) 0.3999(4) 0.215(11) Uani 0.5 1 d . . P A 1
C80 C -0.6932(3) 0.48134(16) 0.29163(11) 0.0364(10) Uani 1 1 d . . . . .
O27' O 0.3235(18) 0.9870(9) 0.4978(9) 0.333(17) Uani 0.5 1 d . . P A 2
O28' O 0.2405(13) 1.0330(6) 0.5387(6) 0.216(10) Uani 0.5 1 d D . P A 2
C1 C 0.5888(3) 0.72191(18) 0.47564(11) 0.0372(10) Uani 1 1 d . . . . .
H1 H 0.5508 0.7246 0.4529 0.045 Uiso 1 1 calc R U . . .
C2 C 0.6955(3) 0.74046(17) 0.47975(10) 0.0334(9) Uani 1 1 d . . . . .
C3 C 0.7530(3) 0.73694(17) 0.51336(10) 0.0345(9) Uani 1 1 d . . . . .
H3 H 0.8246 0.7497 0.5155 0.041 Uiso 1 1 calc R U . . .
C4 C 0.7025(3) 0.71425(16) 0.54365(10) 0.0325(9) Uani 1 1 d . . . . .
C5 C 0.5956(3) 0.69471(17) 0.54080(11) 0.0360(9) Uani 1 1 d . . . . .
H5 H 0.5620 0.6790 0.5612 0.043 Uiso 1 1 calc R U . . .
C6 C 0.5410(3) 0.69932(16) 0.50665(11) 0.0346(9) Uani 1 1 d . . . . .
C7 C 0.7256(3) 0.75668(17) 0.41200(10) 0.0362(10) Uani 1 1 d . . . . .
H7 H 0.6730 0.7333 0.4030 0.043 Uiso 1 1 calc R U . . .
C8 C 0.8530(5) 0.8134(3) 0.41439(13) 0.0730(19) Uani 1 1 d . . . . .
H8 H 0.9060 0.8375 0.4074 0.088 Uiso 1 1 calc R U . . .
C9 C 0.8290(5) 0.8001(3) 0.45002(13) 0.085(2) Uani 1 1 d . . . . .
H9 H 0.8626 0.8131 0.4717 0.102 Uiso 1 1 calc R U . . .
C10 C 0.7200(4) 0.69100(18) 0.61130(10) 0.0386(10) Uani 1 1 d . . . . .
H10 H 0.6500 0.6766 0.6136 0.046 Uiso 1 1 calc R U . . .
C11 C 0.8819(4) 0.7168(3) 0.62392(14) 0.078(2) Uani 1 1 d . . . . .
H11 H 0.9473 0.7235 0.6369 0.093 Uiso 1 1 calc R U . . .
C12 C 0.8637(4) 0.7288(3) 0.58720(14) 0.081(2) Uani 1 1 d . . . . .
H12 H 0.9120 0.7453 0.5710 0.097 Uiso 1 1 calc R U . . .
C13 C 0.3443(4) 0.70996(18) 0.49018(11) 0.0401(10) Uani 1 1 d . . . . .
H13 H 0.3512 0.7419 0.4783 0.048 Uiso 1 1 calc R U . . .
C14 C 0.2760(4) 0.6405(2) 0.51355(12) 0.0494(12) Uani 1 1 d . . . . .
H14 H 0.2249 0.6156 0.5207 0.059 Uiso 1 1 calc R U . . .
C15 C 0.3852(4) 0.63761(19) 0.51966(12) 0.0492(12) Uani 1 1 d . . . . .
H15 H 0.4237 0.6110 0.5317 0.059 Uiso 1 1 calc R U . . .
C16 C 0.2710(3) 0.80789(16) 0.27264(10) 0.0326(9) Uani 1 1 d . . . . .
H16 H 0.3005 0.8241 0.2516 0.039 Uiso 1 1 calc R U . . .
C17 C 0.3371(3) 0.79493(16) 0.30337(11) 0.0320(9) Uani 1 1 d . . . . .
C18 C 0.2953(3) 0.77038(17) 0.33459(10) 0.0338(9) Uani 1 1 d . . . . .
H18 H 0.3403 0.7625 0.3551 0.041 Uiso 1 1 calc R U . . .
C19 C 0.1843(3) 0.75797(16) 0.33434(10) 0.0317(9) Uani 1 1 d . . . . .
C20 C 0.1150(3) 0.77081(16) 0.30450(10) 0.0307(9) Uani 1 1 d . . . . .
H20 H 0.0403 0.7625 0.3050 0.037 Uiso 1 1 calc R U . . .
C21 C 0.1588(3) 0.79584(15) 0.27434(10) 0.0283(8) Uani 1 1 d . . . . .
C22 C 0.5340(3) 0.78375(16) 0.32170(11) 0.0331(9) Uani 1 1 d . . . . .
H22 H 0.5240 0.7559 0.3379 0.040 Uiso 1 1 calc R U . . .
C23 C 0.6081(3) 0.84370(18) 0.28913(12) 0.0417(11) Uani 1 1 d . . . . .
H23 H 0.6610 0.8655 0.2789 0.050 Uiso 1 1 calc R U . . .
C24 C 0.5015(4) 0.84521(19) 0.28090(13) 0.0489(12) Uani 1 1 d . . . . .
H24 H 0.4662 0.8675 0.2641 0.059 Uiso 1 1 calc R U . . .
C25 C 0.1638(4) 0.7419(2) 0.40232(12) 0.0483(12) Uani 1 1 d . . . . .
H25 H 0.2207 0.7635 0.4105 0.058 Uiso 1 1 calc R U . . .
C26 C 0.0266(4) 0.6896(2) 0.40203(13) 0.0512(13) Uani 1 1 d . . . . .
H26 H -0.0297 0.6679 0.4102 0.061 Uiso 1 1 calc R U . . .
C27 C 0.0493(4) 0.7000(2) 0.36620(13) 0.0518(13) Uani 1 1 d . . . . .
H27 H 0.0125 0.6871 0.3451 0.062 Uiso 1 1 calc R U . . .
C28 C -0.0192(3) 0.80036(15) 0.23943(10) 0.0285(9) Uani 1 1 d . . . . .
H28 H -0.0565 0.7763 0.2541 0.034 Uiso 1 1 calc R U . . .
C29 C 0.0174(4) 0.85711(19) 0.19737(12) 0.0464(12) Uani 1 1 d . . . . .
H29 H 0.0096 0.8800 0.1773 0.056 Uiso 1 1 calc R U . . .
C30 C 0.1115(4) 0.8491(2) 0.21734(12) 0.0477(12) Uani 1 1 d . . . . .
H30 H 0.1795 0.8650 0.2136 0.057 Uiso 1 1 calc R U . . .
C31 C 0.7985(3) 0.69130(15) 0.31443(10) 0.0278(8) Uani 1 1 d . . . . .
C32 C 0.8349(3) 0.64177(15) 0.29636(10) 0.0302(9) Uani 1 1 d . . . . .
C33 C 0.7844(4) 0.59533(16) 0.30506(12) 0.0409(10) Uani 1 1 d . . . . .
H33 H 0.7303 0.5945 0.3234 0.049 Uiso 1 1 calc R U . . .
C34 C 0.8130(4) 0.55067(16) 0.28698(12) 0.0411(10) Uani 1 1 d . . . . .
C35 C 0.8939(4) 0.54889(17) 0.25912(12) 0.0397(10) Uani 1 1 d . . . . .
C36 C 0.9457(4) 0.59535(19) 0.25140(13) 0.0502(12) Uani 1 1 d . . . . .
H36 H 1.0010 0.5959 0.2335 0.060 Uiso 1 1 calc R U . . .
C37 C 0.9184(4) 0.64072(17) 0.26930(12) 0.0439(11) Uani 1 1 d . . . . .
H37 H 0.9558 0.6712 0.2634 0.053 Uiso 1 1 calc R U . . .
C38 C 0.9283(4) 0.50140(18) 0.23801(12) 0.0409(10) Uani 1 1 d . . . . .
C39 C 1.0366(4) 0.4848(2) 0.24265(15) 0.0591(14) Uani 1 1 d . . . . .
H39 H 1.0833 0.5026 0.2591 0.071 Uiso 1 1 calc R U . . .
C40 C 1.0762(4) 0.4424(2) 0.22325(14) 0.0536(13) Uani 1 1 d . . . . .
H40 H 1.1488 0.4319 0.2273 0.064 Uiso 1 1 calc R U . . .
C41 C 1.0112(3) 0.41548(16) 0.19821(11) 0.0337(9) Uani 1 1 d . . . . .
C42 C 0.9024(4) 0.43087(18) 0.19396(13) 0.0449(11) Uani 1 1 d . . . . .
H42 H 0.8557 0.4129 0.1776 0.054 Uiso 1 1 calc R U . . .
C43 C 0.8636(4) 0.47241(18) 0.21370(13) 0.0434(11) Uani 1 1 d . . . . .
C44 C 1.0533(4) 0.36994(17) 0.17584(12) 0.0391(10) Uani 1 1 d . . . . .
C45 C -0.3940(4) 0.76198(18) 0.20743(12) 0.0421(11) Uani 1 1 d . . . . .
C46 C -0.4541(4) 0.71489(17) 0.22267(12) 0.0401(10) Uani 1 1 d . . . . .
C47 C -0.3976(4) 0.67546(19) 0.24088(14) 0.0526(12) Uani 1 1 d . . . . .
H47 H -0.3217 0.6783 0.2446 0.063 Uiso 1 1 calc R U . . .
C48 C -0.4520(4) 0.6320(2) 0.25352(14) 0.0570(13) Uani 1 1 d . . . . .
H48 H -0.4116 0.6056 0.2651 0.068 Uiso 1 1 calc R U . . .
C49 C -0.5655(4) 0.62657(17) 0.24948(12) 0.0435(11) Uani 1 1 d . . . . .
C50 C -0.6205(4) 0.66639(19) 0.23107(13) 0.0477(11) Uani 1 1 d . . . . .
C51 C -0.5667(4) 0.71058(18) 0.21856(13) 0.0467(11) Uani 1 1 d . . . . .
H51 H -0.6069 0.7373 0.2074 0.056 Uiso 1 1 calc R U . . .
C52 C -0.6139(4) 0.57729(17) 0.26429(12) 0.0430(11) Uani 1 1 d . . . . .
C53 C -0.5760(4) 0.5302(2) 0.25011(14) 0.0591(14) Uani 1 1 d . . . . .
H53 H -0.5227 0.5303 0.2315 0.071 Uiso 1 1 calc R U . . .
C54 C -0.6160(4) 0.48322(18) 0.26304(14) 0.0534(13) Uani 1 1 d . . . . .
H54 H -0.5908 0.4525 0.2525 0.064 Uiso 1 1 calc R U . . .
C56 C -0.7281(4) 0.52679(17) 0.30679(12) 0.0421(9) Uani 1 1 d . U . . .
H56 H -0.7782 0.5263 0.3264 0.051 Uiso 1 1 calc R U . . .
C57 C -0.6897(4) 0.57380(17) 0.29337(13) 0.0442(11) Uani 1 1 d . . . . .
C58 C -0.7392(4) 0.43082(17) 0.30596(11) 0.0395(9) Uani 1 1 d . U . . .
C59 C -0.0310(6) 0.6487(3) 0.5175(2) 0.1266(7) Uani 1 1 d D U . . .
C60 C -0.1153(7) 0.6117(3) 0.5296(3) 0.1234(7) Uani 1 1 d . U . . .
C61 C -0.1117(6) 0.5961(3) 0.5629(3) 0.1160(12) Uani 1 1 d . U . . .
H61 H -0.0578 0.6099 0.5788 0.139 Uiso 1 1 calc R U . . .
C62 C -0.1825(4) 0.5600(2) 0.57732(16) 0.0610(14) Uani 1 1 d . . . . .
H62 H -0.1750 0.5507 0.6025 0.073 Uiso 1 1 calc R U . . .
C63 C -0.2649(4) 0.53667(19) 0.55585(12) 0.0493(12) Uani 1 1 d . . . . .
C64 C -0.2781(5) 0.5552(2) 0.51991(14) 0.0664(16) Uani 1 1 d . . . . .
C65 C -0.1993(7) 0.5926(3) 0.50546(18) 0.106 Uani 1 1 d . . . . .
H65 H -0.2040 0.6037 0.4806 0.128 Uiso 1 1 calc R U . . .
C66 C -0.3299(4) 0.49444(19) 0.57242(12) 0.0465(12) Uani 1 1 d . . . . .
C67 C -0.2995(5) 0.4432(2) 0.56427(16) 0.077(2) Uani 1 1 d . . . . .
H67 H -0.2418 0.4372 0.5478 0.093 Uiso 1 1 calc R U . . .
C68 C -0.3532(5) 0.4012(2) 0.58014(15) 0.0702(17) Uani 1 1 d . . . . .
H68 H -0.3315 0.3676 0.5740 0.084 Uiso 1 1 calc R U . . .
C69 C -0.4392(4) 0.40859(18) 0.60505(12) 0.0451(11) Uani 1 1 d . . . . .
C70 C -0.4660(4) 0.45873(17) 0.61464(12) 0.0433(11) Uani 1 1 d . . . . .
H70 H -0.5213 0.4648 0.6320 0.052 Uiso 1 1 calc R U . . .
C71 C -0.4113(4) 0.50039(17) 0.59859(12) 0.0418(11) Uani 1 1 d . . . . .
C72 C -0.5016(4) 0.36339(19) 0.61924(14) 0.0529(13) Uani 1 1 d . . . . .
C73 C 0.1161(6) 0.8140(3) 0.4896(3) 0.110(3) Uani 1 1 d . . . . .
C74 C 0.0819(8) 0.8695(3) 0.4946(3) 0.129(2) Uani 1 1 d . U . . .
C75 C -0.0018(7) 0.8874(3) 0.5137(3) 0.124(2) Uani 1 1 d . U . . .
H75 H -0.0390 0.8639 0.5288 0.149 Uiso 1 1 d R U . . .
C76 C -0.0323(7) 0.9373(3) 0.5151(3) 0.124(3) Uani 1 1 d . . . . .
H76 H -0.0616 0.9527 0.5364 0.149 Uiso 1 1 d R U . A .
C77 C -0.0105(12) 0.9694(5) 0.4736(4) 0.086(4) Uani 0.5 1 d . . P A 1
C78 C 0.0459(13) 0.9469(5) 0.4448(4) 0.089(4) Uani 0.5 1 d . . P A 1
C79 C 0.0862(13) 0.8951(6) 0.4496(5) 0.110(6) Uani 0.5 1 d . . P A 1
H79 H 0.1134 0.8761 0.4295 0.132 Uiso 0.5 1 calc R U P A 1
C77' C 0.0470(14) 0.9769(5) 0.5224(4) 0.094(4) Uani 0.5 1 d . . P A 2
C78' C 0.1526(11) 0.9592(5) 0.5157(4) 0.087(4) Uani 0.5 1 d . . P A 2
C79' C 0.1748(13) 0.9090(5) 0.5077(5) 0.114(6) Uani 0.5 1 d . . P A 2
H79' H 0.2471 0.8973 0.5098 0.136 Uiso 0.5 1 calc R U P A 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 O24 1.948(3) 2_755 ?
Zn1 N1 1.992(3) . ?
Zn1 O22 2.002(3) . ?
Zn1 N7 2.013(3) . ?
Zn2 O7 1.936(3) 2_455 ?
Zn2 O5 1.958(3) . ?
Zn2 N3 2.010(3) 4_475 ?
Zn2 N11 2.049(3) . ?
Zn3 O21 1.981(4) . ?
Zn3 O13 2.001(5) . ?
Zn3 N5 2.011(4) . ?
Zn3 N9 2.024(4) . ?
Zn3 O14 2.469(5) . ?
N1 C7 1.321(5) . ?
N1 C8 1.347(6) . ?
N2 C9 1.335(6) . ?
N2 C7 1.339(5) . ?
N2 C2 1.436(5) . ?
N3 C10 1.319(5) . ?
N3 C11 1.343(6) . ?
N3 Zn2 2.010(3) 4_676 ?
N4 C10 1.353(5) . ?
N4 C12 1.366(6) . ?
N4 C4 1.435(5) . ?
N5 C13 1.300(5) . ?
N5 C14 1.370(6) . ?
N6 C13 1.340(6) . ?
N6 C15 1.383(5) . ?
N6 C6 1.429(5) . ?
N7 C22 1.311(5) . ?
N7 C23 1.368(5) . ?
N8 C22 1.332(5) . ?
N8 C24 1.384(5) . ?
N8 C17 1.439(5) . ?
N9 C25 1.317(5) . ?
N9 C26 1.361(6) . ?
N10 C25 1.331(5) . ?
N10 C27 1.375(5) . ?
N10 C19 1.425(5) . ?
N11 C28 1.318(5) . ?
N11 C29 1.366(5) . ?
N12 C28 1.332(5) . ?
N12 C30 1.371(5) . ?
N12 C21 1.445(5) . ?
N13 O2 1.192(6) . ?
N13 O1 1.217(6) . ?
N13 C34 1.484(6) . ?
N14 O3 1.193(6) . ?
N14 O4 1.213(7) . ?
N14 C43 1.486(6) . ?
N15 O17 1.144(8) . ?
N15 O26 1.242(10) . ?
N15 C64 1.332(10) . ?
N16 O18 1.210(5) . ?
N16 O19 1.253(5) . ?
N16 C71 1.461(6) . ?
N17 O10 1.183(7) . ?
N17 O9 1.217(6) . ?
N17 C50 1.468(6) . ?
N18 O12 1.120(7) . ?
N18 O11 1.221(7) . ?
N18 C57 1.451(6) . ?
N19 O28 1.14(3) . ?
N19 O27 1.30(2) . ?
N19 C78 1.44(3) . ?
N19' O28' 1.194(9) . ?
N19' O27' 1.25(3) . ?
N19' C78' 1.45(2) . ?
O5 C45 1.277(5) . ?
O6 C45 1.222(5) . ?
O7 C58 1.268(5) . ?
O7 Zn2 1.936(3) 2_445 ?
O8 C58 1.222(5) . ?
O13 C59 1.138(7) . ?
O14 C59 1.281(7) . ?
O15 C72 1.329(6) . ?
O16 C72 1.190(6) . ?
O20 C73 1.250(8) . ?
O21 C73 1.241(8) . ?
O22 C31 1.273(5) . ?
O23 C31 1.240(4) . ?
O24 C44 1.272(5) . ?
O24 Zn1 1.948(3) 2_745 ?
O25 C44 1.227(5) . ?
C80 C56 1.358(6) . ?
C80 C54 1.391(6) . ?
C80 C58 1.507(6) . ?
C1 C6 1.380(5) . ?
C1 C2 1.384(6) . ?
C2 C3 1.381(5) . ?
C3 C4 1.375(5) . ?
C4 C5 1.392(6) . ?
C5 C6 1.382(5) . ?
C8 C9 1.348(6) . ?
C11 C12 1.359(7) . ?
C14 C15 1.341(6) . ?
C16 C17 1.389(5) . ?
C16 C21 1.396(5) . ?
C17 C18 1.379(5) . ?
C18 C19 1.381(5) . ?
C19 C20 1.387(5) . ?
C20 C21 1.365(5) . ?
C23 C24 1.322(6) . ?
C26 C27 1.335(6) . ?
C29 C30 1.352(6) . ?
C31 C32 1.497(5) . ?
C32 C33 1.380(6) . ?
C32 C37 1.405(5) . ?
C33 C34 1.365(6) . ?
C34 C35 1.402(6) . ?
C35 C36 1.380(6) . ?
C35 C38 1.497(6) . ?
C36 C37 1.373(6) . ?
C38 C43 1.380(6) . ?
C38 C39 1.387(6) . ?
C39 C40 1.380(6) . ?
C40 C41 1.371(6) . ?
C41 C42 1.383(6) . ?
C41 C44 1.509(6) . ?
C42 C43 1.366(6) . ?
C45 C46 1.518(6) . ?
C46 C51 1.375(6) . ?
C46 C47 1.382(6) . ?
C47 C48 1.376(6) . ?
C48 C49 1.388(6) . ?
C49 C50 1.384(6) . ?
C49 C52 1.496(6) . ?
C50 C51 1.387(6) . ?
C52 C53 1.393(7) . ?
C52 C57 1.394(6) . ?
C53 C54 1.383(6) . ?
C56 C57 1.383(6) . ?
C59 C60 1.465(10) . ?
C60 C61 1.252(12) . ?
C60 C65 1.412(12) . ?
C61 C62 1.369(8) . ?
C62 C63 1.387(7) . ?
C63 C64 1.373(7) . ?
C63 C66 1.470(6) . ?
C64 C65 1.453(9) . ?
C66 C71 1.373(6) . ?
C66 C67 1.402(7) . ?
C67 C68 1.386(7) . ?
C68 C69 1.388(6) . ?
C69 C70 1.375(6) . ?
C69 C72 1.480(6) . ?
C70 C71 1.387(6) . ?
C73 C74 1.499(10) . ?
C74 C75 1.310(11) . ?
C74 C79' 1.583(17) . ?
C74 C79 1.74(2) . ?
C75 C76 1.339(10) . ?
C76 C77' 1.423(15) . ?
C76 C77 1.716(17) . ?
C77 C78 1.365(19) . ?
C78 C79 1.43(2) . ?
C77' C78' 1.382(19) . ?
C78' C79' 1.351(17) . ?

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
O24 Zn1 N1 116.38(13) 2_755 . ?
O24 Zn1 O22 102.77(12) 2_755 . ?
N1 Zn1 O22 115.61(12) . . ?
O24 Zn1 N7 97.36(13) 2_755 . ?
N1 Zn1 N7 112.46(13) . . ?
O22 Zn1 N7 110.47(12) . . ?
O7 Zn2 O5 110.47(13) 2_455 . ?
O7 Zn2 N3 125.78(13) 2_455 4_475 ?
O5 Zn2 N3 105.37(14) . 4_475 ?
O7 Zn2 N11 107.35(13) 2_455 . ?
O5 Zn2 N11 105.02(13) . . ?
N3 Zn2 N11 100.81(13) 4_475 . ?
O21 Zn3 O13 106.8(2) . . ?
O21 Zn3 N5 119.88(16) . . ?
O13 Zn3 N5 116.8(2) . . ?
O21 Zn3 N9 109.06(17) . . ?
O13 Zn3 N9 97.2(2) . . ?
N5 Zn3 N9 104.41(14) . . ?
O21 Zn3 O14 89.73(19) . . ?
O13 Zn3 O14 52.6(2) . . ?
N5 Zn3 O14 86.00(17) . . ?
N9 Zn3 O14 148.81(19) . . ?
C7 N1 C8 105.6(3) . . ?
C7 N1 Zn1 127.2(3) . . ?
C8 N1 Zn1 127.1(3) . . ?
C9 N2 C7 106.9(3) . . ?
C9 N2 C2 126.6(3) . . ?
C7 N2 C2 126.5(3) . . ?
C10 N3 C11 105.2(3) . . ?
C10 N3 Zn2 128.2(3) . 4_676 ?
C11 N3 Zn2 126.5(3) . 4_676 ?
C10 N4 C12 106.6(3) . . ?
C10 N4 C4 126.3(4) . . ?
C12 N4 C4 127.1(3) . . ?
C13 N5 C14 106.6(4) . . ?
C13 N5 Zn3 126.1(3) . . ?
C14 N5 Zn3 127.1(3) . . ?
C13 N6 C15 107.2(3) . . ?
C13 N6 C6 125.7(4) . . ?
C15 N6 C6 126.8(4) . . ?
C22 N7 C23 105.6(3) . . ?
C22 N7 Zn1 132.3(3) . . ?
C23 N7 Zn1 122.1(3) . . ?
C22 N8 C24 106.8(3) . . ?
C22 N8 C17 127.3(3) . . ?
C24 N8 C17 125.9(3) . . ?
C25 N9 C26 106.0(4) . . ?
C25 N9 Zn3 128.8(3) . . ?
C26 N9 Zn3 125.3(3) . . ?
C25 N10 C27 106.4(3) . . ?
C25 N10 C19 127.3(4) . . ?
C27 N10 C19 126.1(4) . . ?
C28 N11 C29 105.8(3) . . ?
C28 N11 Zn2 128.9(3) . . ?
C29 N11 Zn2 125.2(3) . . ?
C28 N12 C30 107.2(3) . . ?
C28 N12 C21 126.4(3) . . ?
C30 N12 C21 126.1(3) . . ?
O2 N13 O1 123.5(5) . . ?
O2 N13 C34 119.0(5) . . ?
O1 N13 C34 117.4(4) . . ?
O3 N14 O4 121.2(5) . . ?
O3 N14 C43 121.1(5) . . ?
O4 N14 C43 117.7(5) . . ?
O17 N15 O26 120.3(10) . . ?
O17 N15 C64 127.8(10) . . ?
O26 N15 C64 111.8(7) . . ?
O18 N16 O19 123.6(4) . . ?
O18 N16 C71 119.1(4) . . ?
O19 N16 C71 117.2(4) . . ?
O10 N17 O9 120.7(5) . . ?
O10 N17 C50 118.8(5) . . ?
O9 N17 C50 120.2(5) . . ?
O12 N18 O11 122.3(6) . . ?
O12 N18 C57 119.3(6) . . ?
O11 N18 C57 117.7(5) . . ?
O28 N19 O27 128(3) . . ?
O28 N19 C78 127(2) . . ?
O27 N19 C78 104(2) . . ?
O28' N19' O27' 122(2) . . ?
O28' N19' C78' 122.7(17) . . ?
O27' N19' C78' 115.5(16) . . ?
C45 O5 Zn2 110.5(3) . . ?
C58 O7 Zn2 114.7(3) . 2_445 ?
C59 O13 Zn3 110.9(6) . . ?
C59 O14 Zn3 82.6(5) . . ?
C73 O21 Zn3 106.9(5) . . ?
C31 O22 Zn1 108.2(2) . . ?
C44 O24 Zn1 123.9(3) . 2_745 ?
C56 C80 C54 118.4(4) . . ?
C56 C80 C58 119.4(4) . . ?
C54 C80 C58 122.2(4) . . ?
C6 C1 C2 117.4(4) . . ?
C3 C2 C1 122.0(3) . . ?
C3 C2 N2 118.5(4) . . ?
C1 C2 N2 119.4(3) . . ?
C4 C3 C2 118.9(4) . . ?
C3 C4 C5 121.2(4) . . ?
C3 C4 N4 119.8(4) . . ?
C5 C4 N4 119.0(3) . . ?
C6 C5 C4 117.9(4) . . ?
C1 C6 C5 122.6(4) . . ?
C1 C6 N6 119.4(3) . . ?
C5 C6 N6 117.9(3) . . ?
N1 C7 N2 110.9(4) . . ?
N1 C8 C9 109.3(4) . . ?
N2 C9 C8 107.3(4) . . ?
N3 C10 N4 111.6(4) . . ?
N3 C11 C12 111.2(4) . . ?
C11 C12 N4 105.5(4) . . ?
N5 C13 N6 110.8(4) . . ?
C15 C14 N5 109.6(4) . . ?
C14 C15 N6 105.7(4) . . ?
C17 C16 C21 117.7(4) . . ?
C18 C17 C16 122.1(4) . . ?
C18 C17 N8 119.0(3) . . ?
C16 C17 N8 118.9(3) . . ?
C19 C18 C17 117.8(3) . . ?
C18 C19 C20 122.1(3) . . ?
C18 C19 N10 119.5(3) . . ?
C20 C19 N10 118.4(3) . . ?
C21 C20 C19 118.5(3) . . ?
C20 C21 C16 121.8(3) . . ?
C20 C21 N12 119.4(3) . . ?
C16 C21 N12 118.8(3) . . ?
N7 C22 N8 111.2(3) . . ?
C24 C23 N7 110.3(4) . . ?
C23 C24 N8 106.0(4) . . ?
N9 C25 N10 111.3(4) . . ?
C27 C26 N9 109.4(4) . . ?
C26 C27 N10 106.9(4) . . ?
N11 C28 N12 111.4(3) . . ?
C30 C29 N11 109.4(4) . . ?
C29 C30 N12 106.2(4) . . ?
O23 C31 O22 122.1(3) . . ?
O23 C31 C32 120.1(4) . . ?
O22 C31 C32 117.8(3) . . ?
C33 C32 C37 117.5(4) . . ?
C33 C32 C31 120.6(3) . . ?
C37 C32 C31 121.9(4) . . ?
C34 C33 C32 120.6(4) . . ?
C33 C34 C35 123.0(4) . . ?
C33 C34 N13 117.0(4) . . ?
C35 C34 N13 120.0(4) . . ?
C36 C35 C34 115.8(4) . . ?
C36 C35 C38 118.6(4) . . ?
C34 C35 C38 125.6(4) . . ?
C37 C36 C35 122.2(4) . . ?
C36 C37 C32 120.9(4) . . ?
C43 C38 C39 115.9(4) . . ?
C43 C38 C35 126.6(4) . . ?
C39 C38 C35 117.4(4) . . ?
C40 C39 C38 121.2(4) . . ?
C41 C40 C39 121.7(4) . . ?
C40 C41 C42 117.7(4) . . ?
C40 C41 C44 122.8(4) . . ?
C42 C41 C44 119.5(4) . . ?
C43 C42 C41 120.1(4) . . ?
C42 C43 C38 123.3(4) . . ?
C42 C43 N14 116.7(4) . . ?
C38 C43 N14 120.0(4) . . ?
O25 C44 O24 125.7(4) . . ?
O25 C44 C41 119.6(4) . . ?
O24 C44 C41 114.7(4) . . ?
O6 C45 O5 124.3(4) . . ?
O6 C45 C46 120.0(4) . . ?
O5 C45 C46 115.7(4) . . ?
C51 C46 C47 118.5(4) . . ?
C51 C46 C45 120.4(4) . . ?
C47 C46 C45 121.2(4) . . ?
C48 C47 C46 120.9(4) . . ?
C47 C48 C49 121.7(5) . . ?
C50 C49 C48 116.4(4) . . ?
C50 C49 C52 127.3(4) . . ?
C48 C49 C52 116.2(4) . . ?
C49 C50 C51 122.3(4) . . ?
C49 C50 N17 120.8(4) . . ?
C51 C50 N17 116.8(4) . . ?
C46 C51 C50 120.1(4) . . ?
C53 C52 C57 115.8(4) . . ?
C53 C52 C49 118.6(4) . . ?
C57 C52 C49 125.5(4) . . ?
C54 C53 C52 121.5(4) . . ?
C53 C54 C80 121.0(4) . . ?
C80 C56 C57 120.6(4) . . ?
C56 C57 C52 122.6(4) . . ?
C56 C57 N18 116.8(4) . . ?
C52 C57 N18 120.6(4) . . ?
O8 C58 O7 124.1(4) . . ?
O8 C58 C80 119.6(4) . . ?
O7 C58 C80 116.2(4) . . ?
O13 C59 O14 113.6(8) . . ?
O13 C59 C60 122.6(9) . . ?
O14 C59 C60 123.6(8) . . ?
C61 C60 C65 118.7(7) . . ?
C61 C60 C59 118.0(10) . . ?
C65 C60 C59 123.2(9) . . ?
C60 C61 C62 123.9(9) . . ?
C61 C62 C63 122.5(6) . . ?
C64 C63 C62 116.0(5) . . ?
C64 C63 C66 125.0(5) . . ?
C62 C63 C66 119.0(4) . . ?
N15 C64 C63 129.1(6) . . ?
N15 C64 C65 111.0(6) . . ?
C63 C64 C65 119.3(6) . . ?
C60 C65 C64 119.2(6) . . ?
C71 C66 C67 115.9(4) . . ?
C71 C66 C63 125.6(4) . . ?
C67 C66 C63 118.1(4) . . ?
C68 C67 C66 121.7(4) . . ?
C69 C68 C67 120.8(5) . . ?
C70 C69 C68 117.9(4) . . ?
C70 C69 C72 122.0(4) . . ?
C68 C69 C72 120.0(4) . . ?
C69 C70 C71 120.6(4) . . ?
C66 C71 C70 122.9(4) . . ?
C66 C71 N16 119.7(4) . . ?
C70 C71 N16 117.3(4) . . ?
O16 C72 O15 123.3(4) . . ?
O16 C72 C69 125.2(4) . . ?
O15 C72 C69 111.5(4) . . ?
O21 C73 O20 126.2(7) . . ?
O21 C73 C74 115.9(7) . . ?
O20 C73 C74 117.9(7) . . ?
C75 C74 C73 127.9(8) . . ?
C75 C74 C79' 100.0(10) . . ?
C73 C74 C79' 116.8(9) . . ?
C75 C74 C79 112.0(9) . . ?
C73 C74 C79 104.0(9) . . ?
C74 C75 C76 125.0(9) . . ?
C75 C76 C77' 120.6(10) . . ?
C75 C76 C77 112.6(9) . . ?
C78 C77 C76 121.7(12) . . ?
C77 C78 C79 118.7(15) . . ?
C77 C78 N19 113.6(15) . . ?
C79 C78 N19 126.5(15) . . ?
C78 C79 C74 116.8(11) . . ?
C78' C77' C76 110.9(12) . . ?
C79' C78' C77' 122.6(14) . . ?
C79' C78' N19' 119.4(13) . . ?
C77' C78' N19' 118.0(12) . . ?
C78' C79' C74 122.4(13) . . ?

_refine_diff_density_max         1.135
_refine_diff_density_min         -1.871
_refine_diff_density_rms         0.111

####################################################################### 
# 
# 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 1449415'
_audit_update_record             
;
2016-03-20 deposited with the CCDC.
2016-04-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C29 H20 Cd N8 O9, C3H7NO, H2O'
_chemical_formula_sum            'C32 H29 Cd N9 O11'
_chemical_formula_weight         828.04

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   8.377(5)
_cell_length_b                   13.546(5)
_cell_length_c                   16.303(5)
_cell_angle_alpha                86.182(5)
_cell_angle_beta                 82.757(5)
_cell_angle_gamma                73.610(5)
_cell_volume                     1759.7(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    8471
_cell_measurement_theta_min      2.52
_cell_measurement_theta_max      27.55

_exptl_crystal_description       platelet
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.563
_exptl_crystal_F_000             840
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.220
_exptl_absorpt_coefficient_mu    0.693
_shelx_estimated_absorpt_T_min   0.840
_shelx_estimated_absorpt_T_max   0.862
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.843
_exptl_absorpt_correction_T_max  0.860
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71069
_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            11913
_diffrn_reflns_av_unetI/netI     0.0215
_diffrn_reflns_av_R_equivalents  0.0123
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.260
_diffrn_reflns_theta_max         27.544
_diffrn_reflns_theta_full        25.240
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measured_fraction_theta_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_point_group_measured_fraction_full 0.989
_reflns_number_total             7993
_reflns_number_gt                7355
_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-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0390P)²+1.0017P] 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         7993
_refine_ls_number_parameters     480
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0303
_refine_ls_R_factor_gt           0.0272
_refine_ls_wR_factor_ref         0.0735
_refine_ls_wR_factor_gt          0.0714
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.038
_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
Cd1 Cd -0.06809(2) 0.20103(2) 0.80765(2) 0.02679(5) Uani 1 1 d . . . . .
N1 N -0.0830(2) 0.03526(12) 0.79352(10) 0.0312(3) Uani 1 1 d . . . . .
N2 N -0.1360(2) -0.11346(12) 0.82392(10) 0.0278(3) Uani 1 1 d . . . . .
N3 N -0.0360(2) 0.35921(13) 0.83171(12) 0.0381(4) Uani 1 1 d . . . . .
N4 N -0.0673(2) -0.48014(12) 0.86116(12) 0.0359(4) Uani 1 1 d . . . . .
N5 N -0.3530(2) 0.24041(13) 0.84539(11) 0.0347(4) Uani 1 1 d . . . . .
N6 N -0.4285(2) -0.24468(12) 1.06422(10) 0.0296(3) Uani 1 1 d . . . . .
N7 N 0.6852(3) 0.09594(19) 0.49990(12) 0.0523(5) Uani 1 1 d . . . . .
N8 N 0.6673(3) 0.30542(16) 0.35141(12) 0.0451(5) Uani 1 1 d . . . . .
N9 N 0.3715(4) 0.5538(3) 0.3307(2) 0.0892(10) Uani 1 1 d . . . . .
O1 O -0.0255(2) 0.22319(14) 0.66324(10) 0.0474(4) Uani 1 1 d . . . . .
O2 O 0.2037(2) 0.16113(13) 0.72493(9) 0.0435(4) Uani 1 1 d . . . . .
O3 O 0.7510(2) 0.05366(13) 0.04988(10) 0.0471(4) Uani 1 1 d . . . . .
O4 O 0.8225(2) 0.19929(13) 0.05672(9) 0.0468(4) Uani 1 1 d . . . . .
O5 O 0.7341(3) 0.0459(3) 0.55978(17) 0.1257(14) Uani 1 1 d . . . . .
O6 O 0.7789(3) 0.1057(3) 0.44107(14) 0.1122(12) Uani 1 1 d . . . . .
O7 O 0.5732(3) 0.33850(17) 0.41298(12) 0.0675(6) Uani 1 1 d . . . . .
O8 O 0.7918(3) 0.33371(18) 0.32685(13) 0.0689(6) Uani 1 1 d . . . . .
O9 O 0.4780(5) 0.4712(3) 0.2128(2) 0.1221(13) Uani 1 1 d . . . . .
O1W O 0.04660(19) 0.14192(11) 0.92709(9) 0.0361(3) Uani 1 1 d . . . . .
H1A H -0.0146 0.1556 0.9695 0.054 Uiso 1 1 d R U . . .
H1B H 0.1008 0.0740 0.9315 0.054 Uiso 1 1 d R U . . .
O2W O 0.6815(3) 0.41562(17) 0.06069(14) 0.0780(7) Uani 1 1 d . . . . .
H2WB H 0.6131 0.4319 0.1077 0.094 Uiso 1 1 d R U . . .
H2WA H 0.7368 0.3451 0.0668 0.094 Uiso 1 1 d R U . . .
C1 C -0.2844(2) -0.17942(14) 0.94368(12) 0.0293(4) Uani 1 1 d . . . . .
H1 H -0.3332 -0.1128 0.9618 0.035 Uiso 1 1 calc R U . . .
C2 C -0.1763(2) -0.19722(13) 0.87115(12) 0.0276(4) Uani 1 1 d . . . . .
C3 C -0.1064(3) -0.29683(14) 0.84341(13) 0.0323(4) Uani 1 1 d . . . . .
H3 H -0.0350 -0.3084 0.7943 0.039 Uiso 1 1 calc R U . . .
C4 C -0.1441(3) -0.37843(14) 0.88961(13) 0.0326(4) Uani 1 1 d . . . . .
C5 C -0.2485(3) -0.36351(15) 0.96335(13) 0.0341(4) Uani 1 1 d . . . . .
H5 H -0.2710 -0.4189 0.9948 0.041 Uiso 1 1 calc R U . . .
C6 C -0.3182(2) -0.26339(14) 0.98872(12) 0.0293(4) Uani 1 1 d . . . . .
C7 C -0.1306(3) -0.02375(14) 0.85332(12) 0.0297(4) Uani 1 1 d . . . . .
H7 H -0.1570 -0.0061 0.9085 0.036 Uiso 1 1 calc R U . . .
C8 C -0.0556(3) -0.01844(15) 0.72219(12) 0.0331(4) Uani 1 1 d . . . . .
H8 H -0.0213 0.0050 0.6699 0.040 Uiso 1 1 calc R U . . .
C9 C -0.0865(3) -0.11070(16) 0.73997(13) 0.0362(4) Uani 1 1 d . . . . .
H9 H -0.0763 -0.1621 0.7030 0.043 Uiso 1 1 calc R U . . .
C10 C -0.1347(3) 0.43993(15) 0.86991(14) 0.0375(5) Uani 1 1 d . . . . .
H10 H -0.2381 0.4418 0.8993 0.045 Uiso 1 1 calc R U . . .
C11 C 0.1027(3) 0.38816(17) 0.79752(18) 0.0520(7) Uani 1 1 d . . . . .
H11 H 0.1949 0.3460 0.7668 0.062 Uiso 1 1 calc R U . . .
C12 C 0.0855(3) -0.51332(17) 0.81499(19) 0.0540(7) Uani 1 1 d . . . . .
H12 H 0.1618 -0.4754 0.7990 0.065 Uiso 1 1 calc R U . . .
C13 C -0.4313(3) 0.27495(15) 0.91747(13) 0.0324(4) Uani 1 1 d . . . . .
H13 H -0.3944 0.3149 0.9511 0.039 Uiso 1 1 calc R U . . .
C14 C -0.4502(3) 0.18592(18) 0.81660(14) 0.0401(5) Uani 1 1 d . . . . .
H14 H -0.4262 0.1528 0.7665 0.048 Uiso 1 1 calc R U . . .
C15 C -0.4153(3) -0.18794(18) 1.12818(14) 0.0408(5) Uani 1 1 d . . . . .
H15 H -0.3307 -0.1571 1.1326 0.049 Uiso 1 1 calc R U . . .
C16 C 0.1309(3) 0.18993(16) 0.66226(13) 0.0369(5) Uani 1 1 d . . . . .
C17 C 0.2361(3) 0.18628(17) 0.57936(12) 0.0373(5) Uani 1 1 d . . . . .
C18 C 0.1623(3) 0.2237(2) 0.50740(15) 0.0491(6) Uani 1 1 d . . . . .
H18 H 0.0468 0.2511 0.5096 0.059 Uiso 1 1 calc R U . . .
C19 C 0.2627(3) 0.2197(2) 0.43240(14) 0.0490(6) Uani 1 1 d . . . . .
H19 H 0.2126 0.2456 0.3848 0.059 Uiso 1 1 calc R U . . .
C20 C 0.4358(3) 0.17809(17) 0.42608(12) 0.0365(4) Uani 1 1 d . . . . .
C21 C 0.5046(3) 0.14179(17) 0.49914(13) 0.0367(4) Uani 1 1 d . . . . .
C22 C 0.4071(3) 0.14623(17) 0.57488(13) 0.0382(5) Uani 1 1 d . . . . .
H22 H 0.4574 0.1221 0.6227 0.046 Uiso 1 1 calc R U . . .
C23 C 0.5265(3) 0.16829(17) 0.34040(12) 0.0341(4) Uani 1 1 d . . . . .
C24 C 0.5013(3) 0.09525(17) 0.29138(13) 0.0393(5) Uani 1 1 d . . . . .
H24 H 0.4336 0.0540 0.3136 0.047 Uiso 1 1 calc R U . . .
C25 C 0.5746(3) 0.08209(17) 0.21011(13) 0.0374(4) Uani 1 1 d . . . . .
H25 H 0.5583 0.0311 0.1793 0.045 Uiso 1 1 calc R U . . .
C26 C 0.6718(3) 0.14462(16) 0.17467(12) 0.0322(4) Uani 1 1 d . . . . .
C27 C 0.6984(3) 0.21826(16) 0.22235(12) 0.0345(4) Uani 1 1 d . . . . .
H27 H 0.7638 0.2606 0.1996 0.041 Uiso 1 1 calc R U . . .
C28 C 0.6276(3) 0.22862(16) 0.30382(12) 0.0344(4) Uani 1 1 d . . . . .
C29 C 0.7538(3) 0.13130(17) 0.08591(12) 0.0359(4) Uani 1 1 d . . . . .
C30 C 0.4702(7) 0.5277(4) 0.2609(3) 0.1154(18) Uani 1 1 d . . . . .
H30 H 0.5498 0.5641 0.2496 0.138 Uiso 1 1 calc R U . . .
C31 C 0.2360(7) 0.5119(5) 0.3551(5) 0.154(3) Uani 1 1 d . . . . .
H31A H 0.1329 0.5628 0.3467 0.231 Uiso 1 1 calc R U . . .
H31B H 0.2355 0.4910 0.4125 0.231 Uiso 1 1 calc R U . . .
H31C H 0.2474 0.4532 0.3226 0.231 Uiso 1 1 calc R U . . .
C32 C 0.4047(9) 0.6247(5) 0.3811(4) 0.168(3) Uani 1 1 d . . . . .
H32A H 0.5176 0.6284 0.3664 0.252 Uiso 1 1 calc R U . . .
H32B H 0.3907 0.6026 0.4381 0.252 Uiso 1 1 calc R U . . .
H32C H 0.3284 0.6914 0.3731 0.252 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 O1W 2.2772(16) . ?
Cd1 N3 2.2981(18) . ?
Cd1 N5 2.305(2) . ?
Cd1 N1 2.3121(18) . ?
Cd1 O1 2.3484(17) . ?
Cd1 O2 2.4338(19) . ?
Cd1 C16 2.707(2) . ?
N1 C7 1.314(2) . ?
N1 C8 1.373(3) . ?
N2 C7 1.350(2) . ?
N2 C9 1.380(3) . ?
N2 C2 1.424(2) . ?
N3 C10 1.311(3) . ?
N3 C11 1.371(3) . ?
N4 C10 1.347(2) 1_545 ?
N4 C12 1.373(3) . ?
N4 C4 1.427(2) . ?
N5 C13 1.317(3) . ?
N5 C14 1.382(3) . ?
N6 C13 1.343(2) 2_457 ?
N6 C15 1.369(3) . ?
N6 C6 1.433(2) . ?
N7 O6 1.186(3) . ?
N7 O5 1.199(3) . ?
N7 C21 1.465(3) . ?
N8 O7 1.221(3) . ?
N8 O8 1.222(3) . ?
N8 C28 1.471(3) . ?
N9 C30 1.324(6) . ?
N9 C32 1.410(7) . ?
N9 C31 1.411(6) . ?
O1 C16 1.258(3) . ?
O2 C16 1.240(3) . ?
O3 C29 1.245(3) . ?
O4 C29 1.256(3) . ?
O9 C30 1.115(6) . ?
O1W H1A 0.8061 . ?
O1W H1B 0.9066 . ?
O2W H2WB 0.8969 . ?
O2W H2WA 0.9417 . ?
C1 C2 1.386(3) . ?
C1 C6 1.390(3) . ?
C1 H1 0.9300 . ?
C2 C3 1.392(3) . ?
C3 C4 1.384(3) . ?
C3 H3 0.9300 . ?
C4 C5 1.385(3) . ?
C5 C6 1.385(3) . ?
C5 H5 0.9300 . ?
C7 H7 0.9300 . ?
C8 C9 1.352(3) . ?
C8 H8 0.9300 . ?
C9 H9 0.9300 . ?
C10 N4 1.347(2) 1_565 ?
C10 H10 0.9300 . ?
C11 C12 1.347(3) 1_565 ?
C11 H11 0.9300 . ?
C12 C11 1.347(3) 1_545 ?
C12 H12 0.9300 . ?
C13 N6 1.343(2) 2_457 ?
C13 H13 0.9300 . ?
C14 C15 1.346(3) 2_457 ?
C14 H14 0.9300 . ?
C15 C14 1.346(3) 2_457 ?
C15 H15 0.9300 . ?
C16 C17 1.513(3) . ?
C17 C22 1.376(3) . ?
C17 C18 1.394(3) . ?
C18 C19 1.389(3) . ?
C18 H18 0.9300 . ?
C19 C20 1.393(3) . ?
C19 H19 0.9300 . ?
C20 C21 1.389(3) . ?
C20 C23 1.499(3) . ?
C21 C22 1.387(3) . ?
C22 H22 0.9300 . ?
C23 C24 1.389(3) . ?
C23 C28 1.392(3) . ?
C24 C25 1.389(3) . ?
C24 H24 0.9300 . ?
C25 C26 1.386(3) . ?
C25 H25 0.9300 . ?
C26 C27 1.386(3) . ?
C26 C29 1.521(3) . ?
C27 C28 1.384(3) . ?
C27 H27 0.9300 . ?
C30 H30 0.9300 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1W Cd1 N3 87.84(7) . . ?
O1W Cd1 N5 104.49(6) . . ?
N3 Cd1 N5 97.11(7) . . ?
O1W Cd1 N1 86.61(6) . . ?
N3 Cd1 N1 174.30(7) . . ?
N5 Cd1 N1 85.57(6) . . ?
O1W Cd1 O1 147.59(6) . . ?
N3 Cd1 O1 93.57(7) . . ?
N5 Cd1 O1 107.44(6) . . ?
N1 Cd1 O1 90.41(6) . . ?
O1W Cd1 O2 92.79(6) . . ?
N3 Cd1 O2 88.76(6) . . ?
N5 Cd1 O2 161.91(6) . . ?
N1 Cd1 O2 90.20(6) . . ?
O1 Cd1 O2 54.93(6) . . ?
O1W Cd1 C16 119.99(7) . . ?
N3 Cd1 C16 91.35(6) . . ?
N5 Cd1 C16 135.00(7) . . ?
N1 Cd1 C16 90.28(6) . . ?
O1 Cd1 C16 27.67(7) . . ?
O2 Cd1 C16 27.25(7) . . ?
C7 N1 C8 106.50(16) . . ?
C7 N1 Cd1 125.49(13) . . ?
C8 N1 Cd1 127.89(13) . . ?
C7 N2 C9 106.87(16) . . ?
C7 N2 C2 126.56(16) . . ?
C9 N2 C2 126.49(16) . . ?
C10 N3 C11 105.73(17) . . ?
C10 N3 Cd1 132.77(15) . . ?
C11 N3 Cd1 121.28(14) . . ?
C10 N4 C12 106.86(17) 1_545 . ?
C10 N4 C4 126.73(17) 1_545 . ?
C12 N4 C4 126.29(17) . . ?
C13 N5 C14 105.56(17) . . ?
C13 N5 Cd1 125.89(15) . . ?
C14 N5 Cd1 121.53(14) . . ?
C13 N6 C15 107.88(16) 2_457 . ?
C13 N6 C6 125.77(17) 2_457 . ?
C15 N6 C6 126.25(16) . . ?
O6 N7 O5 121.4(2) . . ?
O6 N7 C21 120.1(2) . . ?
O5 N7 C21 118.5(2) . . ?
O7 N8 O8 123.3(2) . . ?
O7 N8 C28 118.3(2) . . ?
O8 N8 C28 118.36(18) . . ?
C30 N9 C32 118.7(5) . . ?
C30 N9 C31 121.3(6) . . ?
C32 N9 C31 120.1(5) . . ?
C16 O1 Cd1 92.24(13) . . ?
C16 O2 Cd1 88.75(13) . . ?
Cd1 O1W H1A 116.5 . . ?
Cd1 O1W H1B 117.7 . . ?
H1A O1W H1B 106.1 . . ?
H2WB O2W H2WA 105.5 . . ?
C2 C1 C6 118.47(17) . . ?
C2 C1 H1 120.8 . . ?
C6 C1 H1 120.8 . . ?
C1 C2 C3 120.55(17) . . ?
C1 C2 N2 120.24(16) . . ?
C3 C2 N2 119.21(17) . . ?
C4 C3 C2 119.30(18) . . ?
C4 C3 H3 120.4 . . ?
C2 C3 H3 120.4 . . ?
C3 C4 C5 121.59(17) . . ?
C3 C4 N4 118.32(17) . . ?
C5 C4 N4 120.05(17) . . ?
C6 C5 C4 117.78(18) . . ?
C6 C5 H5 121.1 . . ?
C4 C5 H5 121.1 . . ?
C5 C6 C1 122.28(17) . . ?
C5 C6 N6 119.46(17) . . ?
C1 C6 N6 118.26(16) . . ?
N1 C7 N2 110.95(17) . . ?
N1 C7 H7 124.5 . . ?
N2 C7 H7 124.5 . . ?
C9 C8 N1 109.31(17) . . ?
C9 C8 H8 125.3 . . ?
N1 C8 H8 125.3 . . ?
C8 C9 N2 106.36(17) . . ?
C8 C9 H9 126.8 . . ?
N2 C9 H9 126.8 . . ?
N3 C10 N4 111.36(18) . 1_565 ?
N3 C10 H10 124.3 . . ?
N4 C10 H10 124.3 1_565 . ?
C12 C11 N3 109.9(2) 1_565 . ?
C12 C11 H11 125.0 1_565 . ?
N3 C11 H11 125.0 . . ?
C11 C12 N4 106.13(19) 1_545 . ?
C11 C12 H12 126.9 1_545 . ?
N4 C12 H12 126.9 . . ?
N5 C13 N6 110.80(18) . 2_457 ?
N5 C13 H13 124.6 . . ?
N6 C13 H13 124.6 2_457 . ?
C15 C14 N5 109.88(19) 2_457 . ?
C15 C14 H14 125.1 2_457 . ?
N5 C14 H14 125.1 . . ?
C14 C15 N6 105.88(18) 2_457 . ?
C14 C15 H15 127.1 2_457 . ?
N6 C15 H15 127.1 . . ?
O2 C16 O1 124.08(19) . . ?
O2 C16 C17 118.3(2) . . ?
O1 C16 C17 117.7(2) . . ?
O2 C16 Cd1 64.00(11) . . ?
O1 C16 Cd1 60.09(11) . . ?
C17 C16 Cd1 177.70(18) . . ?
C22 C17 C18 119.42(19) . . ?
C22 C17 C16 119.7(2) . . ?
C18 C17 C16 120.9(2) . . ?
C19 C18 C17 119.4(2) . . ?
C19 C18 H18 120.3 . . ?
C17 C18 H18 120.3 . . ?
C18 C19 C20 122.2(2) . . ?
C18 C19 H19 118.9 . . ?
C20 C19 H19 118.9 . . ?
C21 C20 C19 116.63(19) . . ?
C21 C20 C23 126.5(2) . . ?
C19 C20 C23 116.58(19) . . ?
C22 C21 C20 122.1(2) . . ?
C22 C21 N7 116.5(2) . . ?
C20 C21 N7 121.40(18) . . ?
C17 C22 C21 120.2(2) . . ?
C17 C22 H22 119.9 . . ?
C21 C22 H22 119.9 . . ?
C24 C23 C28 116.72(18) . . ?
C24 C23 C20 116.92(19) . . ?
C28 C23 C20 126.29(19) . . ?
C23 C24 C25 121.8(2) . . ?
C23 C24 H24 119.1 . . ?
C25 C24 H24 119.1 . . ?
C26 C25 C24 120.3(2) . . ?
C26 C25 H25 119.8 . . ?
C24 C25 H25 119.8 . . ?
C25 C26 C27 118.93(18) . . ?
C25 C26 C29 121.23(19) . . ?
C27 C26 C29 119.81(19) . . ?
C28 C27 C26 119.91(19) . . ?
C28 C27 H27 120.0 . . ?
C26 C27 H27 120.0 . . ?
C27 C28 C23 122.31(19) . . ?
C27 C28 N8 116.73(19) . . ?
C23 C28 N8 120.94(17) . . ?
O3 C29 O4 126.17(19) . . ?
O3 C29 C26 117.8(2) . . ?
O4 C29 C26 116.02(19) . . ?
O9 C30 N9 133.6(7) . . ?
O9 C30 H30 113.2 . . ?
N9 C30 H30 113.2 . . ?
N9 C31 H31A 109.5 . . ?
N9 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
N9 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
N9 C32 H32A 109.5 . . ?
N9 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
N9 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 1.4(3) . . . . ?
C6 C1 C2 N2 -178.91(18) . . . . ?
C7 N2 C2 C1 29.7(3) . . . . ?
C9 N2 C2 C1 -154.0(2) . . . . ?
C7 N2 C2 C3 -150.6(2) . . . . ?
C9 N2 C2 C3 25.7(3) . . . . ?
C1 C2 C3 C4 -0.9(3) . . . . ?
N2 C2 C3 C4 179.41(19) . . . . ?
C2 C3 C4 C5 -0.7(3) . . . . ?
C2 C3 C4 N4 -178.3(2) . . . . ?
C10 N4 C4 C3 -146.9(2) 1_545 . . . ?
C12 N4 C4 C3 28.6(4) . . . . ?
C10 N4 C4 C5 35.5(4) 1_545 . . . ?
C12 N4 C4 C5 -149.0(3) . . . . ?
C3 C4 C5 C6 1.7(3) . . . . ?
N4 C4 C5 C6 179.2(2) . . . . ?
C4 C5 C6 C1 -1.1(3) . . . . ?
C4 C5 C6 N6 179.28(19) . . . . ?
C2 C1 C6 C5 -0.3(3) . . . . ?
C2 C1 C6 N6 179.23(18) . . . . ?
C13 N6 C6 C5 -56.2(3) 2_457 . . . ?
C15 N6 C6 C5 127.9(2) . . . . ?
C13 N6 C6 C1 124.2(2) 2_457 . . . ?
C15 N6 C6 C1 -51.7(3) . . . . ?
C8 N1 C7 N2 -0.3(2) . . . . ?
Cd1 N1 C7 N2 176.00(13) . . . . ?
C9 N2 C7 N1 0.7(2) . . . . ?
C2 N2 C7 N1 177.61(18) . . . . ?
C7 N1 C8 C9 -0.3(3) . . . . ?
Cd1 N1 C8 C9 -176.47(15) . . . . ?
N1 C8 C9 N2 0.8(3) . . . . ?
C7 N2 C9 C8 -0.9(2) . . . . ?
C2 N2 C9 C8 -177.78(19) . . . . ?
C11 N3 C10 N4 0.7(3) . . . 1_565 ?
Cd1 N3 C10 N4 -173.78(16) . . . 1_565 ?
C10 N3 C11 C12 -0.5(3) . . . 1_565 ?
Cd1 N3 C11 C12 174.8(2) . . . 1_565 ?
C10 N4 C12 C11 0.4(3) 1_545 . . 1_545 ?
C4 N4 C12 C11 -175.9(2) . . . 1_545 ?
C14 N5 C13 N6 0.4(2) . . . 2_457 ?
Cd1 N5 C13 N6 -150.25(14) . . . 2_457 ?
C13 N5 C14 C15 -0.3(3) . . . 2_457 ?
Cd1 N5 C14 C15 151.88(17) . . . 2_457 ?
C13 N6 C15 C14 -0.1(3) 2_457 . . 2_457 ?
C6 N6 C15 C14 176.4(2) . . . 2_457 ?
Cd1 O2 C16 O1 0.2(2) . . . . ?
Cd1 O2 C16 C17 179.47(17) . . . . ?
Cd1 O1 C16 O2 -0.3(2) . . . . ?
Cd1 O1 C16 C17 -179.49(16) . . . . ?
O2 C16 C17 C22 3.6(3) . . . . ?
O1 C16 C17 C22 -177.1(2) . . . . ?
O2 C16 C17 C18 -175.9(2) . . . . ?
O1 C16 C17 C18 3.4(3) . . . . ?
C22 C17 C18 C19 0.2(4) . . . . ?
C16 C17 C18 C19 179.6(2) . . . . ?
C17 C18 C19 C20 0.8(4) . . . . ?
C18 C19 C20 C21 -0.9(4) . . . . ?
C18 C19 C20 C23 173.6(2) . . . . ?
C19 C20 C21 C22 0.1(3) . . . . ?
C23 C20 C21 C22 -173.9(2) . . . . ?
C19 C20 C21 N7 179.6(2) . . . . ?
C23 C20 C21 N7 5.7(4) . . . . ?
O6 N7 C21 C22 -166.7(3) . . . . ?
O5 N7 C21 C22 15.9(4) . . . . ?
O6 N7 C21 C20 13.7(4) . . . . ?
O5 N7 C21 C20 -163.7(3) . . . . ?
C18 C17 C22 C21 -1.0(3) . . . . ?
C16 C17 C22 C21 179.5(2) . . . . ?
C20 C21 C22 C17 0.9(4) . . . . ?
N7 C21 C22 C17 -178.7(2) . . . . ?
C21 C20 C23 C24 104.3(3) . . . . ?
C19 C20 C23 C24 -69.6(3) . . . . ?
C21 C20 C23 C28 -78.9(3) . . . . ?
C19 C20 C23 C28 107.1(3) . . . . ?
C28 C23 C24 C25 0.7(3) . . . . ?
C20 C23 C24 C25 177.8(2) . . . . ?
C23 C24 C25 C26 -2.0(4) . . . . ?
C24 C25 C26 C27 1.8(3) . . . . ?
C24 C25 C26 C29 179.7(2) . . . . ?
C25 C26 C27 C28 -0.3(3) . . . . ?
C29 C26 C27 C28 -178.25(19) . . . . ?
C26 C27 C28 C23 -1.1(3) . . . . ?
C26 C27 C28 N8 177.5(2) . . . . ?
C24 C23 C28 C27 0.9(3) . . . . ?
C20 C23 C28 C27 -175.9(2) . . . . ?
C24 C23 C28 N8 -177.6(2) . . . . ?
C20 C23 C28 N8 5.6(3) . . . . ?
O7 N8 C28 C27 158.9(2) . . . . ?
O8 N8 C28 C27 -20.4(3) . . . . ?
O7 N8 C28 C23 -22.5(3) . . . . ?
O8 N8 C28 C23 158.2(2) . . . . ?
C25 C26 C29 O3 -10.0(3) . . . . ?
C27 C26 C29 O3 167.9(2) . . . . ?
C25 C26 C29 O4 171.9(2) . . . . ?
C27 C26 C29 O4 -10.2(3) . . . . ?
C32 N9 C30 O9 175.3(6) . . . . ?
C31 N9 C30 O9 -4.4(8) . . . . ?

_refine_diff_density_max         0.686
_refine_diff_density_min         -0.504
_refine_diff_density_rms         0.059

