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

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

data_m77
_database_code_depnum_ccdc_archive 'CCDC 1435043'
_audit_update_record             
;
2016-04-27 deposited with the CCDC.
2016-07-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C110 H100 N18 O29 Zn4'
_chemical_formula_weight         2399.56

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   C2/c

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

_cell_length_a                   24.0967(4)
_cell_length_b                   18.4666(3)
_cell_length_c                   37.6140(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 94.2641(16)
_cell_angle_gamma                90.00
_cell_volume                     16691.3(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    17591
_cell_measurement_theta_min      3.6740
_cell_measurement_theta_max      72.8280

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.14
_exptl_crystal_density_meas      0.953
_exptl_crystal_density_diffrn    0.955
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4952
_exptl_absorpt_coefficient_mu    1.127
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.87817
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   'CrysAlisPro, Agilent Technologies'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'ω scans'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            16423
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0361
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_theta_min         3.19
_diffrn_reflns_theta_max         73.20
_reflns_number_total             16423
_reflns_number_gt                12195
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART (Siemens, 1996)'
_computing_cell_refinement       'SMART (Siemens, 1996)'
_computing_data_reduction        'SMART (Siemens, 1996)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997)'
_computing_publication_material  'SHELXTL (Sheldrick, 1997)'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1724P)²+21.7543P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         16423
_refine_ls_number_parameters     753
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1022
_refine_ls_R_factor_gt           0.0863
_refine_ls_wR_factor_ref         0.2744
_refine_ls_wR_factor_gt          0.2602
_refine_ls_goodness_of_fit_ref   1.108
_refine_ls_restrained_S_all      1.108
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn2 Zn 0.601311(17) 0.36800(2) 0.676267(12) 0.02914(16) Uani 1 1 d . . .
Zn1 Zn 0.591709(17) 0.36853(2) 0.597360(12) 0.02940(16) Uani 1 1 d . . .
O3 O 0.14739(10) -0.04910(14) 0.60581(7) 0.0386(6) Uani 1 1 d . . .
O5 O 0.65652(11) 0.29990(15) 0.60734(7) 0.0422(6) Uani 1 1 d . . .
O1 O 0.53844(11) 0.28528(15) 0.60461(7) 0.0397(6) Uani 1 1 d . . .
O7 O 1.02976(10) -0.06442(14) 0.61128(7) 0.0376(6) Uani 1 1 d . . .
O4 O 0.16534(11) -0.06730(15) 0.66438(7) 0.0410(6) Uani 1 1 d . . .
O2 O 0.53423(10) 0.30402(14) 0.66362(7) 0.0377(6) Uani 1 1 d . . .
O8 O 1.04774(10) -0.04537(15) 0.66997(7) 0.0400(6) Uani 1 1 d . . .
O6 O 0.65247(11) 0.28318(16) 0.66629(8) 0.0459(7) Uani 1 1 d . . .
N7 N 0.10680(14) 0.13054(18) 0.22981(8) 0.0409(7) Uani 1 1 d . . .
N2 N 0.52419(15) 0.38115(18) 0.49320(9) 0.0427(8) Uani 1 1 d . . .
N1 N 0.57516(13) 0.38053(17) 0.54454(8) 0.0373(7) Uani 1 1 d . . .
N3 N 0.35271(15) 0.3288(2) 0.35194(9) 0.0522(9) Uani 1 1 d . . .
N4 N 0.30670(16) 0.2985(2) 0.33492(9) 0.0545(10) Uani 1 1 d . . .
N5 N 0.31398(17) 0.2642(2) 0.39240(9) 0.0546(10) Uani 1 1 d . . .
C47 C 0.93034(15) 0.0091(2) 0.61083(10) 0.0404(8) Uani 1 1 d . . .
H47 H 0.9370 -0.0200 0.5914 0.049 Uiso 1 1 calc R . .
C32 C 0.22545(15) 0.0088(2) 0.63475(10) 0.0374(8) Uani 1 1 d . . .
C49 C 1.01933(14) -0.03703(18) 0.64039(10) 0.0326(7) Uani 1 1 d . . .
N6 N 0.13085(18) 0.1412(3) 0.28694(10) 0.0649(12) Uani 1 1 d . . .
C46 C 0.96863(14) 0.0109(2) 0.64023(10) 0.0358(8) Uani 1 1 d . . .
C33 C 0.23572(17) 0.0487(2) 0.60527(11) 0.0488(10) Uani 1 1 d . . .
H33 H 0.2107 0.0471 0.5852 0.059 Uiso 1 1 calc R . .
C35 C 0.17531(14) -0.03943(19) 0.63494(10) 0.0340(7) Uani 1 1 d . . .
C31 C 0.26276(19) 0.0119(3) 0.66476(11) 0.0530(11) Uani 1 1 d . . .
H31 H 0.2556 -0.0146 0.6850 0.064 Uiso 1 1 calc R . .
C29 C 0.32169(16) 0.0948(2) 0.63449(11) 0.0450(9) Uani 1 1 d . . .
C36 C 0.67298(15) 0.2724(2) 0.63685(11) 0.0389(8) Uani 1 1 d . . .
C4 C 0.48118(18) 0.3632(2) 0.46638(11) 0.0448(9) Uani 1 1 d . . .
C22 C 0.51763(14) 0.2750(2) 0.63431(10) 0.0356(8) Uani 1 1 d . . .
C10 C 0.35584(19) 0.3070(2) 0.38631(11) 0.0492(10) Uani 1 1 d . . .
C2 C 0.56602(19) 0.4308(3) 0.49052(11) 0.0501(10) Uani 1 1 d . . .
H2 H 0.5720 0.4594 0.4708 0.060 Uiso 1 1 calc R . .
C30 C 0.31031(19) 0.0537(3) 0.66485(11) 0.0562(12) Uani 1 1 d . . .
H30 H 0.3350 0.0549 0.6850 0.067 Uiso 1 1 calc R . .
C3 C 0.59691(18) 0.4301(2) 0.52219(11) 0.0463(9) Uani 1 1 d . . .
H3 H 0.6280 0.4588 0.5279 0.056 Uiso 1 1 calc R . .
C15 C 0.1598(2) 0.1623(3) 0.31994(11) 0.0528(11) Uani 1 1 d . . .
C37 C 0.72298(16) 0.2233(2) 0.63703(11) 0.0438(9) Uani 1 1 d . . .
C9 C 0.46457(17) 0.4144(2) 0.44085(10) 0.0442(9) Uani 1 1 d . . .
H9 H 0.4804 0.4604 0.4414 0.053 Uiso 1 1 calc R . .
C7 C 0.40023(19) 0.3290(2) 0.41318(11) 0.0496(10) Uani 1 1 d . . .
C26 C 0.37290(18) 0.1394(2) 0.63470(11) 0.0479(10) Uani 1 1 d . . .
C8 C 0.42378(19) 0.3956(3) 0.41433(11) 0.0508(10) Uani 1 1 d . . .
H8 H 0.4124 0.4295 0.3970 0.061 Uiso 1 1 calc R . .
C34 C 0.28332(18) 0.0915(3) 0.60505(12) 0.0530(11) Uani 1 1 d . . .
H34 H 0.2895 0.1185 0.5848 0.064 Uiso 1 1 calc R . .
C48 C 0.88183(16) 0.0506(2) 0.61013(11) 0.0456(9) Uani 1 1 d . . .
H48 H 0.8563 0.0489 0.5904 0.055 Uiso 1 1 calc R . .
C23 C 0.46849(15) 0.2261(2) 0.63441(10) 0.0401(8) Uani 1 1 d . . .
C42 C 0.7486(2) 0.2095(3) 0.60607(12) 0.0563(12) Uani 1 1 d . . .
H42 H 0.7334 0.2284 0.5846 0.068 Uiso 1 1 calc R . .
C11 C 0.28479(19) 0.2599(2) 0.35992(10) 0.0494(10) Uani 1 1 d . . .
C43 C 0.87170(16) 0.0947(3) 0.63898(11) 0.0465(10) Uani 1 1 d . . .
C28 C 0.44532(19) 0.1956(3) 0.60292(11) 0.0544(12) Uani 1 1 d . . .
H28 H 0.4617 0.2043 0.5817 0.065 Uiso 1 1 calc R . .
C40 C 0.82012(18) 0.1393(2) 0.63852(12) 0.0485(10) Uani 1 1 d . . .
C1 C 0.53115(17) 0.3528(2) 0.52621(11) 0.0441(9) Uani 1 1 d . . .
H1 H 0.5079 0.3179 0.5351 0.053 Uiso 1 1 calc R . .
C17 C 0.1599(2) 0.1579(4) 0.38288(12) 0.0750(18) Uani 1 1 d . . .
H17 H 0.1439 0.1444 0.4036 0.090 Uiso 1 1 calc R . .
C24 C 0.44363(18) 0.2115(3) 0.66605(11) 0.0554(12) Uani 1 1 d . . .
H24 H 0.4592 0.2303 0.6874 0.067 Uiso 1 1 calc R . .
C27 C 0.3984(2) 0.1525(3) 0.60265(11) 0.0557(12) Uani 1 1 d . . .
H27 H 0.3836 0.1321 0.5814 0.067 Uiso 1 1 calc R . .
C19 C 0.14088(17) 0.1588(2) 0.25431(10) 0.0452(9) Uani 1 1 d . . .
H19 H 0.1701 0.1890 0.2491 0.054 Uiso 1 1 calc R . .
C14 C 0.20806(19) 0.2013(3) 0.32157(11) 0.0532(11) Uani 1 1 d . . .
H14 H 0.2238 0.2156 0.3008 0.064 Uiso 1 1 calc R . .
C13 C 0.2330(2) 0.2189(3) 0.35455(11) 0.0528(11) Uani 1 1 d . . .
C45 C 0.95918(18) 0.0543(2) 0.66917(11) 0.0494(10) Uani 1 1 d . . .
H45 H 0.9849 0.0554 0.6889 0.059 Uiso 1 1 calc R . .
C41 C 0.7964(2) 0.1681(3) 0.60650(12) 0.0588(13) Uani 1 1 d . . .
H41 H 0.8129 0.1593 0.5854 0.071 Uiso 1 1 calc R . .
C5 C 0.4576(2) 0.2957(3) 0.46614(13) 0.0670(15) Uani 1 1 d . . .
H5 H 0.4692 0.2617 0.4833 0.080 Uiso 1 1 calc R . .
C6 C 0.4164(2) 0.2789(3) 0.44000(13) 0.0653(14) Uani 1 1 d . . .
H6 H 0.3991 0.2339 0.4402 0.078 Uiso 1 1 calc R . .
C16 C 0.1363(2) 0.1403(3) 0.35104(13) 0.0719(16) Uani 1 1 d . . .
H16 H 0.1038 0.1129 0.3494 0.086 Uiso 1 1 calc R . .
C44 C 0.91127(19) 0.0962(3) 0.66874(12) 0.0534(11) Uani 1 1 d . . .
H44 H 0.9051 0.1255 0.6882 0.064 Uiso 1 1 calc R . .
C25 C 0.39667(19) 0.1698(3) 0.66598(11) 0.0566(12) Uani 1 1 d . . .
H25 H 0.3804 0.1617 0.6873 0.068 Uiso 1 1 calc R . .
C39 C 0.7937(2) 0.1523(3) 0.66964(13) 0.0642(14) Uani 1 1 d . . .
H39 H 0.8085 0.1330 0.6911 0.077 Uiso 1 1 calc R . .
N8 N 0.6656(3) 0.6608(4) 0.48380(13) 0.0950(18) Uani 1 1 d . . .
C18 C 0.2067(3) 0.1951(4) 0.38420(12) 0.085(2) Uani 1 1 d . . .
H18 H 0.2235 0.2064 0.4066 0.102 Uiso 1 1 calc R . .
C38 C 0.7458(2) 0.1936(3) 0.66913(13) 0.0643(14) Uani 1 1 d . . .
H38 H 0.7287 0.2017 0.6901 0.077 Uiso 1 1 calc R . .
N9 N 0.7542(5) 0.5725(4) 0.7545(2) 0.137(3) Uani 1 1 d . . .
O10 O 0.8074(4) 0.6734(4) 0.74303(14) 0.153(3) Uani 1 1 d . . .
C53 C 0.7580(5) 0.6341(5) 0.7412(2) 0.123(4) Uani 1 1 d . . .
H53 H 0.7264 0.6546 0.7296 0.148 Uiso 1 1 calc R . .
C20A C 0.0884(3) 0.0671(5) 0.2477(2) 0.086(2) Uani 0.80 1 d P . .
H20A H 0.0683 0.0292 0.2367 0.103 Uiso 0.80 1 calc PR . .
O13 O 0.4978(5) 0.8317(4) 0.4778(2) 0.204(4) Uani 1 1 d . . .
C21A C 0.1045(4) 0.0705(6) 0.2829(2) 0.099(3) Uani 0.80 1 d P . .
H21A H 0.0999 0.0358 0.3004 0.119 Uiso 0.80 1 calc PR . .
O11 O 0.3916(6) 0.2909(7) 0.2463(2) 0.265(6) Uani 1 1 d G . .
H11A H 0.3993 0.2828 0.2250 0.398 Uiso 1 1 d G . .
H11B H 0.3625 0.2676 0.2507 0.398 Uiso 1 1 d G . .
O12 O 0.4977(8) 0.3592(16) 0.2468(7) 0.49(3) Uani 0.50 1 d PG . .
O14 O 0.7767(4) 0.3469(6) 0.7354(5) 0.288(8) Uani 1 1 d . . .
C50 C 0.6353(5) 0.6171(7) 0.4646(2) 0.163(6) Uani 1 1 d . . .
H50 H 0.6104 0.6363 0.4470 0.196 Uiso 1 1 calc R . .
C52 C 0.6613(6) 0.7385(7) 0.4752(3) 0.175(5) Uani 1 1 d . . .
H52A H 0.6947 0.7541 0.4650 0.209 Uiso 1 1 calc R . .
H52B H 0.6566 0.7655 0.4965 0.209 Uiso 1 1 calc R . .
H52C H 0.6300 0.7465 0.4584 0.209 Uiso 1 1 calc R . .
O9 O 0.6371(6) 0.5510(6) 0.46826(18) 0.287(8) Uani 1 1 d . . .
C51 C 0.6991(5) 0.6410(6) 0.5140(2) 0.143(4) Uani 1 1 d . . .
H51A H 0.6840 0.6608 0.5348 0.214 Uiso 1 1 calc R . .
H51B H 0.7360 0.6593 0.5122 0.214 Uiso 1 1 calc R . .
H51C H 0.7003 0.5891 0.5158 0.214 Uiso 1 1 calc R . .
O15 O 0.3081(6) 0.0604(7) 0.4016(5) 0.379(10) Uani 1 1 d . . .
C20B C 0.0561(5) 0.1254(7) 0.2474(3) 0.009(2) Uani 0.20 1 d P . .
H20B H 0.0211 0.1166 0.2361 0.011 Uiso 0.20 1 calc PR . .
C21B C 0.0669(4) 0.1353(7) 0.2824(3) 0.009(2) Uani 0.20 1 d P . .
H21B H 0.0418 0.1380 0.3000 0.010 Uiso 0.20 1 calc PR . .
C12 C 0.3906(3) 0.3723(4) 0.33187(17) 0.085(2) Uani 1 1 d . . .
H12A H 0.3776 0.4214 0.3304 0.128 Uiso 1 1 calc R . .
H12B H 0.3919 0.3528 0.3083 0.128 Uiso 1 1 calc R . .
H12C H 0.4273 0.3712 0.3438 0.128 Uiso 1 1 calc R . .
C55 C 0.6997(7) 0.5346(6) 0.7518(3) 0.195(7) Uani 1 1 d . . .
H55A H 0.6702 0.5696 0.7508 0.293 Uiso 1 1 calc R . .
H55B H 0.6971 0.5041 0.7723 0.293 Uiso 1 1 calc R . .
H55C H 0.6967 0.5055 0.7306 0.293 Uiso 1 1 calc R . .
C54 C 0.8065(10) 0.5363(11) 0.7726(5) 0.353(16) Uani 1 1 d . . .
H54A H 0.8299 0.5195 0.7548 0.529 Uiso 1 1 calc R . .
H54B H 0.7956 0.4960 0.7867 0.529 Uiso 1 1 calc R . .
H54C H 0.8265 0.5708 0.7878 0.529 Uiso 1 1 calc R . .


_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
Zn2 N7 2.009(3) 8_556 ?
Zn2 O4 2.027(2) 3 ?
Zn2 O2 2.030(2) . ?
Zn2 O6 2.045(3) . ?
Zn2 O8 2.058(2) 3_455 ?
Zn1 N1 2.009(3) . ?
Zn1 O5 2.025(2) . ?
Zn1 O1 2.034(2) . ?
Zn1 O7 2.037(3) 3_455 ?
Zn1 O3 2.038(2) 3 ?
O3 C35 1.255(4) . ?
O3 Zn1 2.038(2) 3_445 ?
O5 C36 1.257(5) . ?
O1 C22 1.272(4) . ?
O7 C49 1.249(4) . ?
O7 Zn1 2.037(3) 3_545 ?
O4 C35 1.260(4) . ?
O4 Zn2 2.027(2) 3_445 ?
O2 C22 1.264(4) . ?
O8 C49 1.272(4) . ?
O8 Zn2 2.058(2) 3_545 ?
O6 C36 1.262(5) . ?
N7 C19 1.297(5) . ?
N7 C20B 1.435(11) . ?
N7 C20A 1.438(9) . ?
N7 Zn2 2.009(3) 8_455 ?
N2 C1 1.347(5) . ?
N2 C2 1.372(5) . ?
N2 C4 1.430(5) . ?
N1 C1 1.325(5) . ?
N1 C3 1.373(5) . ?
N3 C10 1.351(5) . ?
N3 N4 1.359(5) . ?
N3 C12 1.467(7) . ?
N4 C11 1.322(5) . ?
N5 C10 1.314(6) . ?
N5 C11 1.366(5) . ?
C47 C46 1.387(5) . ?
C47 C48 1.397(5) . ?
C32 C33 1.369(5) . ?
C32 C31 1.391(5) . ?
C32 C35 1.502(5) . ?
C49 C46 1.508(5) . ?
N6 C19 1.309(5) . ?
N6 C15 1.432(5) . ?
N6 C21A 1.455(10) . ?
N6 C21B 1.541(11) . ?
C46 C45 1.384(6) . ?
C33 C34 1.394(5) . ?
C31 C30 1.382(6) . ?
C29 C34 1.390(5) . ?
C29 C30 1.415(6) . ?
C29 C26 1.484(5) . ?
C36 C37 1.508(5) . ?
C4 C5 1.369(6) . ?
C4 C9 1.386(5) . ?
C22 C23 1.489(5) . ?
C10 C7 1.473(5) . ?
C2 C3 1.357(6) . ?
C15 C14 1.364(6) . ?
C15 C16 1.397(7) . ?
C37 C42 1.382(6) . ?
C37 C38 1.401(6) . ?
C9 C8 1.391(5) . ?
C7 C8 1.354(6) . ?
C7 C6 1.403(6) . ?
C26 C25 1.388(6) . ?
C26 C27 1.414(6) . ?
C48 C43 1.393(6) . ?
C23 C28 1.391(6) . ?
C23 C24 1.398(5) . ?
C42 C41 1.381(6) . ?
C11 C13 1.461(6) . ?
C43 C44 1.416(6) . ?
C43 C40 1.490(5) . ?
C28 C27 1.382(6) . ?
C40 C39 1.395(7) . ?
C40 C41 1.400(6) . ?
C17 C18 1.319(7) . ?
C17 C16 1.327(6) . ?
C24 C25 1.368(6) . ?
C14 C13 1.376(6) . ?
C13 C18 1.393(7) . ?
C45 C44 1.389(6) . ?
C5 C6 1.380(6) . ?
C39 C38 1.381(6) . ?
N8 C50 1.275(10) . ?
N8 C51 1.392(9) . ?
N8 C52 1.472(12) . ?
N9 C53 1.248(11) . ?
N9 C55 1.485(15) . ?
N9 C54 1.539(18) . ?
O10 C53 1.391(12) . ?
C20A C21A 1.354(11) . ?
C20A C21B 1.913(15) . ?
C21A C20B 1.986(15) . ?
C50 O9 1.229(16) . ?
C20B C21B 1.336(15) . ?

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
N7 Zn2 O4 102.64(13) 8_556 3 ?
N7 Zn2 O2 103.57(12) 8_556 . ?
O4 Zn2 O2 153.78(11) 3 . ?
N7 Zn2 O6 101.45(12) 8_556 . ?
O4 Zn2 O6 86.09(12) 3 . ?
O2 Zn2 O6 89.52(11) . . ?
N7 Zn2 O8 95.68(12) 8_556 3_455 ?
O4 Zn2 O8 89.86(11) 3 3_455 ?
O2 Zn2 O8 86.77(11) . 3_455 ?
O6 Zn2 O8 162.87(11) . 3_455 ?
N1 Zn1 O5 110.25(13) . . ?
N1 Zn1 O1 97.76(12) . . ?
O5 Zn1 O1 89.30(11) . . ?
N1 Zn1 O7 95.26(12) . 3_455 ?
O5 Zn1 O7 154.49(11) . 3_455 ?
O1 Zn1 O7 86.74(11) . 3_455 ?
N1 Zn1 O3 98.74(11) . 3 ?
O5 Zn1 O3 87.04(11) . 3 ?
O1 Zn1 O3 163.36(11) . 3 ?
O7 Zn1 O3 89.59(11) 3_455 3 ?
C35 O3 Zn1 123.1(2) . 3_445 ?
C36 O5 Zn1 127.2(3) . . ?
C22 O1 Zn1 121.6(2) . . ?
C49 O7 Zn1 132.1(2) . 3_545 ?
C35 O4 Zn2 129.2(2) . 3_445 ?
C22 O2 Zn2 130.3(2) . . ?
C49 O8 Zn2 119.1(2) . 3_545 ?
C36 O6 Zn2 124.2(2) . . ?
C19 N7 C20B 102.4(5) . . ?
C19 N7 C20A 101.3(4) . . ?
C20B N7 C20A 55.1(6) . . ?
C19 N7 Zn2 134.3(3) . 8_455 ?
C20B N7 Zn2 117.9(5) . 8_455 ?
C20A N7 Zn2 118.7(4) . 8_455 ?
C1 N2 C2 106.6(3) . . ?
C1 N2 C4 126.4(3) . . ?
C2 N2 C4 126.9(3) . . ?
C1 N1 C3 105.5(3) . . ?
C1 N1 Zn1 124.3(3) . . ?
C3 N1 Zn1 128.5(3) . . ?
C10 N3 N4 108.3(4) . . ?
C10 N3 C12 131.5(4) . . ?
N4 N3 C12 120.0(4) . . ?
C11 N4 N3 104.0(3) . . ?
C10 N5 C11 103.3(4) . . ?
C46 C47 C48 120.5(4) . . ?
C33 C32 C31 119.4(3) . . ?
C33 C32 C35 121.1(3) . . ?
C31 C32 C35 119.5(3) . . ?
O7 C49 O8 126.0(3) . . ?
O7 C49 C46 116.7(3) . . ?
O8 C49 C46 117.2(3) . . ?
C19 N6 C15 129.3(4) . . ?
C19 N6 C21A 103.5(5) . . ?
C15 N6 C21A 121.0(5) . . ?
C19 N6 C21B 99.6(5) . . ?
C15 N6 C21B 122.3(5) . . ?
C21A N6 C21B 60.0(6) . . ?
C45 C46 C47 120.1(3) . . ?
C45 C46 C49 121.1(3) . . ?
C47 C46 C49 118.7(3) . . ?
C32 C33 C34 120.6(4) . . ?
O3 C35 O4 125.7(3) . . ?
O3 C35 C32 117.4(3) . . ?
O4 C35 C32 116.9(3) . . ?
C30 C31 C32 120.7(4) . . ?
C34 C29 C30 117.6(3) . . ?
C34 C29 C26 122.1(4) . . ?
C30 C29 C26 120.3(4) . . ?
O5 C36 O6 126.4(3) . . ?
O5 C36 C37 116.5(4) . . ?
O6 C36 C37 117.1(3) . . ?
C5 C4 C9 121.2(4) . . ?
C5 C4 N2 119.6(4) . . ?
C9 C4 N2 119.2(4) . . ?
O2 C22 O1 125.6(3) . . ?
O2 C22 C23 117.1(3) . . ?
O1 C22 C23 117.3(3) . . ?
N5 C10 N3 110.9(3) . . ?
N5 C10 C7 125.0(4) . . ?
N3 C10 C7 124.1(4) . . ?
C3 C2 N2 106.7(4) . . ?
C31 C30 C29 120.5(4) . . ?
C2 C3 N1 109.5(3) . . ?
C14 C15 C16 120.8(4) . . ?
C14 C15 N6 122.7(4) . . ?
C16 C15 N6 116.4(4) . . ?
C42 C37 C38 118.9(4) . . ?
C42 C37 C36 120.9(4) . . ?
C38 C37 C36 120.1(4) . . ?
C4 C9 C8 118.6(4) . . ?
C8 C7 C6 118.9(4) . . ?
C8 C7 C10 123.6(4) . . ?
C6 C7 C10 117.4(4) . . ?
C25 C26 C27 118.4(4) . . ?
C25 C26 C29 121.3(4) . . ?
C27 C26 C29 120.3(4) . . ?
C7 C8 C9 121.5(4) . . ?
C29 C34 C33 121.2(4) . . ?
C43 C48 C47 120.1(4) . . ?
C28 C23 C24 118.5(3) . . ?
C28 C23 C22 120.8(3) . . ?
C24 C23 C22 120.7(3) . . ?
C41 C42 C37 121.1(4) . . ?
N4 C11 N5 113.5(4) . . ?
N4 C11 C13 124.3(3) . . ?
N5 C11 C13 122.2(4) . . ?
C48 C43 C44 118.7(4) . . ?
C48 C43 C40 120.6(4) . . ?
C44 C43 C40 120.7(4) . . ?
C27 C28 C23 121.1(4) . . ?
C39 C40 C41 118.2(4) . . ?
C39 C40 C43 121.3(4) . . ?
C41 C40 C43 120.5(4) . . ?
N1 C1 N2 111.7(3) . . ?
C18 C17 C16 118.0(5) . . ?
C25 C24 C23 120.9(4) . . ?
C28 C27 C26 120.0(4) . . ?
N7 C19 N6 114.5(4) . . ?
C15 C14 C13 118.6(4) . . ?
C14 C13 C18 117.0(4) . . ?
C14 C13 C11 123.9(4) . . ?
C18 C13 C11 119.1(4) . . ?
C46 C45 C44 119.9(4) . . ?
C42 C41 C40 120.5(4) . . ?
C4 C5 C6 119.1(4) . . ?
C5 C6 C7 120.7(4) . . ?
C17 C16 C15 120.8(5) . . ?
C45 C44 C43 120.6(4) . . ?
C24 C25 C26 121.2(4) . . ?
C38 C39 C40 121.1(4) . . ?
C50 N8 C51 124.6(9) . . ?
C50 N8 C52 117.6(9) . . ?
C51 N8 C52 117.6(8) . . ?
C17 C18 C13 124.9(4) . . ?
C39 C38 C37 120.1(4) . . ?
C53 N9 C55 119.6(12) . . ?
C53 N9 C54 119.4(13) . . ?
C55 N9 C54 121.1(12) . . ?
N9 C53 O10 123.0(11) . . ?
C21A C20A N7 110.1(7) . . ?
C21A C20A C21B 51.3(7) . . ?
N7 C20A C21B 83.7(6) . . ?
C20A C21A N6 103.6(7) . . ?
C20A C21A C20B 41.7(6) . . ?
N6 C21A C20B 80.9(6) . . ?
O9 C50 N8 123.4(13) . . ?
C21B C20B N7 109.5(9) . . ?
C21B C20B C21A 49.1(7) . . ?
N7 C20B C21A 82.3(6) . . ?
C20B C21B N6 103.9(9) . . ?
C20B C21B C20A 44.0(7) . . ?
N6 C21B C20A 78.7(6) . . ?

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.289 0.207 -0.003 6486 1472 ' '
2 0.777 0.020 0.156 17 5 ' '
3 0.223 0.020 0.344 16 3 ' '
4 0.777 -0.021 0.656 17 7 ' '
5 0.223 -0.020 0.844 16 4 ' '
6 0.277 0.479 0.656 17 7 ' '
7 0.723 0.480 0.844 16 4 ' '
8 0.277 0.520 0.156 17 5 ' '
9 0.723 0.520 0.344 16 3 ' '
_platon_squeeze_details          
;
;

_diffrn_measured_fraction_theta_max 0.981
_diffrn_reflns_theta_full        73.20
_diffrn_measured_fraction_theta_full 0.981
_refine_diff_density_max         1.332
_refine_diff_density_min         -1.262
_refine_diff_density_rms         0.105
####################################################################### 
# 
# 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_140124d
_database_code_depnum_ccdc_archive 'CCDC 1435044'
_audit_update_record             
;
2016-04-27 deposited with the CCDC.
2016-07-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C81 H71 Cd2 N17 O13'
_chemical_formula_weight         1715.35

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'
O O 0.0106 0.0060 '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'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.4187(8)
_cell_length_b                   12.4583(9)
_cell_length_c                   15.3064(10)
_cell_angle_alpha                89.211(2)
_cell_angle_beta                 77.8700(10)
_cell_angle_gamma                77.5660(10)
_cell_volume                     2259.7(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    3112
_cell_measurement_theta_min      3.1580
_cell_measurement_theta_max      26.0700

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.261
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             876
_exptl_absorpt_coefficient_mu    0.535
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.93922
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            14814
_diffrn_reflns_av_R_equivalents  0.0464
_diffrn_reflns_av_sigmaI/netI    0.0839
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.65
_diffrn_reflns_theta_max         25.02
_reflns_number_total             7968
_reflns_number_gt                6240
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART (Siemens, 1996)'
_computing_cell_refinement       'SAINT (Siemens, 1996)'
_computing_data_reduction        'SAINT (Siemens, 1996)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997)'
_computing_publication_material  'SHELXTL (Sheldrick, 1997)'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0889P)²+2.4916P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7968
_refine_ls_number_parameters     537
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0816
_refine_ls_R_factor_gt           0.0605
_refine_ls_wR_factor_ref         0.1817
_refine_ls_wR_factor_gt          0.1641
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_restrained_S_all      1.066
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.83423(3) -0.46283(3) 0.53844(3) 0.03021(16) Uani 1 1 d . . .
N3 N 0.8514(6) -0.0184(5) 1.1361(4) 0.0650(17) Uani 1 1 d . . .
N4 N 0.8553(6) 0.0811(5) 1.1684(4) 0.0665(18) Uani 1 1 d . . .
N5 N 0.8392(6) 0.0925(5) 1.0238(4) 0.0609(16) Uani 1 1 d . . .
N2 N 0.8419(5) -0.3519(4) 0.8091(4) 0.0485(14) Uani 1 1 d . . .
N1 N 0.8426(4) -0.4381(4) 0.6840(3) 0.0439(13) Uani 1 1 d . . .
N6 N 0.8404(5) 0.4945(4) 1.2516(4) 0.0463(13) Uani 1 1 d . . .
N7 N 0.8414(4) 0.5449(4) 1.3885(3) 0.0408(12) Uani 1 1 d . . .
N8 N 0.546(3) 0.073(3) 0.690(3) 0.333(18) Uani 1 1 d . . .
N9 N 0.465(5) 0.494(7) 0.825(5) 0.31(4) Uani 0.50 1 d P . .
O3 O 0.0738(3) -0.1942(3) 0.6396(3) 0.0410(10) Uani 1 1 d . . .
O1 O 0.6855(4) -0.2853(4) 0.5676(3) 0.0549(12) Uani 1 1 d . . .
O2 O 0.6409(4) -0.4442(4) 0.5555(4) 0.0562(13) Uani 1 1 d . . .
O4 O 0.0177(4) 0.3697(3) 0.4876(3) 0.0492(11) Uani 1 1 d . . .
O5 O -0.1444(3) 0.3539(3) 0.5719(3) 0.0452(11) Uani 1 1 d . . .
O6 O 0.3692(15) 0.1465(17) 0.7589(13) 0.297(10) Uani 1 1 d . . .
O7 O 0.392(4) 0.368(4) 0.885(4) 0.26(2) Uani 0.50 1 d P . .
C10 C 0.8401(7) -0.0092(6) 1.0492(5) 0.061(2) Uani 1 1 d . . .
C11 C 0.8473(7) 0.1451(6) 1.0994(5) 0.060(2) Uani 1 1 d . . .
C7 C 0.8348(7) -0.0991(6) 0.9893(5) 0.0586(19) Uani 1 1 d . . .
C6 C 0.8782(7) -0.0921(6) 0.8998(5) 0.061(2) Uani 1 1 d . . .
H6 H 0.9047 -0.0301 0.8791 0.074 Uiso 1 1 calc R . .
C5 C 0.8830(6) -0.1770(5) 0.8394(5) 0.0559(18) Uani 1 1 d . . .
H5 H 0.9162 -0.1739 0.7793 0.067 Uiso 1 1 calc R . .
C4 C 0.8377(6) -0.2654(5) 0.8706(4) 0.0508(17) Uani 1 1 d . . .
C9 C 0.7889(7) -0.2711(6) 0.9597(5) 0.063(2) Uani 1 1 d . . .
H9 H 0.7567 -0.3303 0.9793 0.076 Uiso 1 1 calc R . .
C8 C 0.7878(7) -0.1878(6) 1.0205(5) 0.066(2) Uani 1 1 d . . .
H8 H 0.7562 -0.1918 1.0808 0.079 Uiso 1 1 calc R . .
C1 C 0.8359(6) -0.3433(5) 0.7222(4) 0.0466(16) Uani 1 1 d . . .
H1 H 0.8279 -0.2771 0.6928 0.056 Uiso 1 1 calc R . .
C3 C 0.8563(7) -0.5133(6) 0.7481(5) 0.060(2) Uani 1 1 d . . .
H3 H 0.8656 -0.5888 0.7396 0.071 Uiso 1 1 calc R . .
C2 C 0.8543(7) -0.4620(6) 0.8266(5) 0.063(2) Uani 1 1 d . . .
H2 H 0.8601 -0.4947 0.8809 0.076 Uiso 1 1 calc R . .
C18 C 0.8800(8) 0.3145(7) 1.0210(5) 0.079(3) Uani 1 1 d . . .
H18 H 0.8855 0.2763 0.9679 0.095 Uiso 1 1 calc R . .
C17 C 0.8967(8) 0.4149(6) 1.0166(5) 0.068(2) Uani 1 1 d . . .
H17 H 0.9157 0.4464 0.9616 0.081 Uiso 1 1 calc R . .
C16 C 0.8862(8) 0.4697(6) 1.0907(5) 0.070(2) Uani 1 1 d . . .
H16 H 0.9008 0.5400 1.0875 0.084 Uiso 1 1 calc R . .
C15 C 0.8540(6) 0.4280(5) 1.1746(4) 0.0504(17) Uani 1 1 d . . .
C14 C 0.8410(6) 0.3213(5) 1.1795(5) 0.0531(18) Uani 1 1 d . . .
H14 H 0.8235 0.2897 1.2346 0.064 Uiso 1 1 calc R . .
C13 C 0.8544(7) 0.2619(6) 1.1016(5) 0.061(2) Uani 1 1 d . . .
C19 C 0.8679(5) 0.4633(5) 1.3298(4) 0.0379(14) Uani 1 1 d . . .
H19 H 0.9019 0.3918 1.3409 0.046 Uiso 1 1 calc R . .
C20 C 0.7918(7) 0.6356(6) 1.3463(5) 0.061(2) Uani 1 1 d . . .
H20 H 0.7629 0.7056 1.3724 0.074 Uiso 1 1 calc R . .
C21 C 0.7915(7) 0.6074(6) 1.2625(5) 0.068(2) Uani 1 1 d . . .
H21 H 0.7644 0.6534 1.2200 0.082 Uiso 1 1 calc R . .
C29 C 0.1401(5) -0.1353(4) 0.6139(4) 0.0330(13) Uani 1 1 d . . .
C22 C 0.6148(5) -0.3428(5) 0.5668(5) 0.0441(15) Uani 1 1 d . . .
C23 C 0.4913(5) -0.2848(5) 0.5777(4) 0.0410(15) Uani 1 1 d . . .
C28 C 0.4511(5) -0.1789(5) 0.6148(5) 0.0499(17) Uani 1 1 d . . .
H28 H 0.5005 -0.1421 0.6335 0.060 Uiso 1 1 calc R . .
C27 C 0.3392(5) -0.1276(5) 0.6244(5) 0.0471(16) Uani 1 1 d . . .
H27 H 0.3140 -0.0559 0.6477 0.056 Uiso 1 1 calc R . .
C26 C 0.2641(4) -0.1824(4) 0.5995(4) 0.0334(13) Uani 1 1 d . . .
C25 C 0.3046(5) -0.2883(4) 0.5629(4) 0.0403(15) Uani 1 1 d . . .
H25 H 0.2549 -0.3258 0.5457 0.048 Uiso 1 1 calc R . .
C24 C 0.4163(5) -0.3388(5) 0.5516(5) 0.0455(16) Uani 1 1 d . . .
H24 H 0.4417 -0.4096 0.5263 0.055 Uiso 1 1 calc R . .
C36 C -0.0424(5) 0.3158(4) 0.5379(4) 0.0351(14) Uani 1 1 d . . .
C33 C 0.0077(4) 0.1989(4) 0.5576(4) 0.0318(12) Uani 1 1 d . . .
C32 C -0.0584(5) 0.1383(5) 0.6125(4) 0.0415(15) Uani 1 1 d . . .
H32 H -0.1333 0.1704 0.6373 0.050 Uiso 1 1 calc R . .
C31 C -0.0152(5) 0.0312(5) 0.6312(4) 0.0418(15) Uani 1 1 d . . .
H31 H -0.0611 -0.0088 0.6676 0.050 Uiso 1 1 calc R . .
C30 C 0.0974(4) -0.0173(4) 0.5957(4) 0.0303(12) Uani 1 1 d . . .
C35 C 0.1631(5) 0.0435(5) 0.5416(4) 0.0404(14) Uani 1 1 d . . .
H35 H 0.2387 0.0124 0.5182 0.049 Uiso 1 1 calc R . .
C34 C 0.1180(5) 0.1511(4) 0.5214(4) 0.0386(14) Uani 1 1 d . . .
H34 H 0.1629 0.1905 0.4833 0.046 Uiso 1 1 calc R . .
C12 C 0.8717(9) -0.1155(7) 1.1905(6) 0.087(3) Uani 1 1 d . . .
H12A H 0.9244 -0.1073 1.2263 0.130 Uiso 1 1 calc R . .
H12B H 0.9020 -0.1799 1.1520 0.130 Uiso 1 1 calc R . .
H12C H 0.8019 -0.1229 1.2287 0.130 Uiso 1 1 calc R . .
C37 C 0.461(3) 0.090(3) 0.762(3) 0.33(2) Uani 1 1 d . . .
H37 H 0.4727 0.0583 0.8154 0.394 Uiso 1 1 calc R . .
C38 C 0.502(3) 0.132(3) 0.616(3) 0.37(2) Uani 1 1 d . . .
H38A H 0.4747 0.2086 0.6322 0.548 Uiso 1 1 calc R . .
H38B H 0.4415 0.1017 0.6039 0.548 Uiso 1 1 calc R . .
H38C H 0.5614 0.1236 0.5632 0.548 Uiso 1 1 calc R . .
C39 C 0.651(2) 0.000(3) 0.710(2) 0.342(18) Uani 1 1 d . . .
H39A H 0.6296 -0.0473 0.7578 0.512 Uiso 1 1 calc R . .
H39B H 0.6970 0.0448 0.7282 0.512 Uiso 1 1 calc R . .
H39C H 0.6919 -0.0434 0.6579 0.512 Uiso 1 1 calc R . .
C40 C 0.391(7) 0.466(7) 0.895(6) 0.29(5) Uani 0.50 1 d P . .
H40 H 0.3474 0.5130 0.9421 0.351 Uiso 0.50 1 calc PR . .
C41 C 0.527(4) 0.406(5) 0.758(4) 0.25(3) Uani 0.50 1 d P . .
H41A H 0.4966 0.3410 0.7701 0.379 Uiso 0.50 1 calc PR . .
H41B H 0.6055 0.3886 0.7597 0.379 Uiso 0.50 1 calc PR . .
H41C H 0.5187 0.4300 0.6991 0.379 Uiso 0.50 1 calc PR . .
C42 C 0.486(5) 0.605(5) 0.815(4) 0.29(4) Uani 0.50 1 d P . .
H42A H 0.4147 0.6570 0.8215 0.440 Uiso 0.50 1 calc PR . .
H42B H 0.5310 0.6107 0.7567 0.440 Uiso 0.50 1 calc PR . .
H42C H 0.5241 0.6205 0.8598 0.440 Uiso 0.50 1 calc PR . .


_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 N7 2.279(5) 1_544 ?
Cd1 N1 2.281(5) . ?
Cd1 O5 2.305(4) 1_645 ?
Cd1 O2 2.320(4) . ?
Cd1 O4 2.342(4) 2_656 ?
Cd1 O1 2.535(4) . ?
N3 N4 1.356(7) . ?
N3 C10 1.367(9) . ?
N3 C12 1.466(10) . ?
N4 C11 1.323(9) . ?
N5 C10 1.319(10) . ?
N5 C11 1.369(8) . ?
N2 C1 1.350(8) . ?
N2 C2 1.375(9) . ?
N2 C4 1.427(8) . ?
N1 C1 1.304(7) . ?
N1 C3 1.357(9) . ?
N6 C19 1.343(7) . ?
N6 C21 1.405(8) . ?
N6 C15 1.409(8) . ?
N7 C19 1.306(7) . ?
N7 C20 1.386(8) . ?
N7 Cd1 2.279(5) 1_566 ?
N8 C37 1.34(4) . ?
N8 C38 1.48(4) . ?
N8 C39 1.50(3) . ?
N9 C40 1.35(8) . ?
N9 C42 1.46(8) . ?
N9 C41 1.48(8) . ?
O3 C29 1.219(7) . ?
O1 C22 1.250(7) . ?
O2 C22 1.239(7) . ?
O4 C36 1.250(7) . ?
O4 Cd1 2.342(4) 2_656 ?
O5 C36 1.254(7) . ?
O5 Cd1 2.305(4) 1_465 ?
O6 C37 1.21(3) . ?
O7 C40 1.23(10) . ?
C10 C7 1.478(9) . ?
C11 C13 1.478(10) . ?
C7 C6 1.371(10) . ?
C7 C8 1.392(10) . ?
C6 C5 1.398(9) . ?
C6 H6 0.9300 . ?
C5 C4 1.377(9) . ?
C5 H5 0.9300 . ?
C4 C9 1.378(10) . ?
C9 C8 1.399(9) . ?
C9 H9 0.9300 . ?
C8 H8 0.9300 . ?
C1 H1 0.9300 . ?
C3 C2 1.362(9) . ?
C3 H3 0.9300 . ?
C2 H2 0.9300 . ?
C18 C17 1.310(10) . ?
C18 C13 1.399(11) . ?
C18 H18 0.9300 . ?
C17 C16 1.301(10) . ?
C17 H17 0.9300 . ?
C16 C15 1.390(10) . ?
C16 H16 0.9300 . ?
C15 C14 1.372(9) . ?
C14 C13 1.374(9) . ?
C14 H14 0.9300 . ?
C19 H19 0.9300 . ?
C20 C21 1.334(10) . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?
C29 C30 1.495(7) . ?
C29 C26 1.495(7) . ?
C22 C23 1.523(8) . ?
C23 C24 1.384(8) . ?
C23 C28 1.389(8) . ?
C28 C27 1.377(8) . ?
C28 H28 0.9300 . ?
C27 C26 1.383(8) . ?
C27 H27 0.9300 . ?
C26 C25 1.387(7) . ?
C25 C24 1.369(8) . ?
C25 H25 0.9300 . ?
C24 H24 0.9300 . ?
C36 C33 1.508(7) . ?
C33 C34 1.371(8) . ?
C33 C32 1.382(8) . ?
C32 C31 1.377(8) . ?
C32 H32 0.9300 . ?
C31 C30 1.393(7) . ?
C31 H31 0.9300 . ?
C30 C35 1.375(8) . ?
C35 C34 1.395(8) . ?
C35 H35 0.9300 . ?
C34 H34 0.9300 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C37 H37 0.9300 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 H40 0.9300 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 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
N7 Cd1 N1 167.87(18) 1_544 . ?
N7 Cd1 O5 106.09(16) 1_544 1_645 ?
N1 Cd1 O5 84.52(17) . 1_645 ?
N7 Cd1 O2 86.52(18) 1_544 . ?
N1 Cd1 O2 99.36(19) . . ?
O5 Cd1 O2 90.96(15) 1_645 . ?
N7 Cd1 O4 86.58(17) 1_544 2_656 ?
N1 Cd1 O4 82.54(18) . 2_656 ?
O5 Cd1 O4 123.87(14) 1_645 2_656 ?
O2 Cd1 O4 145.01(15) . 2_656 ?
N7 Cd1 O1 91.42(17) 1_544 . ?
N1 Cd1 O1 83.78(17) . . ?
O5 Cd1 O1 139.62(15) 1_645 . ?
O2 Cd1 O1 53.35(15) . . ?
O4 Cd1 O1 92.61(15) 2_656 . ?
N4 N3 C10 109.2(6) . . ?
N4 N3 C12 119.5(6) . . ?
C10 N3 C12 130.8(6) . . ?
C11 N4 N3 103.1(5) . . ?
C10 N5 C11 103.2(6) . . ?
C1 N2 C2 106.0(5) . . ?
C1 N2 C4 127.4(5) . . ?
C2 N2 C4 126.6(6) . . ?
C1 N1 C3 105.6(5) . . ?
C1 N1 Cd1 124.6(4) . . ?
C3 N1 Cd1 129.8(4) . . ?
C19 N6 C21 105.9(5) . . ?
C19 N6 C15 127.6(5) . . ?
C21 N6 C15 126.4(6) . . ?
C19 N7 C20 105.6(5) . . ?
C19 N7 Cd1 128.1(4) . 1_566 ?
C20 N7 Cd1 124.6(4) . 1_566 ?
C37 N8 C38 107(3) . . ?
C37 N8 C39 112(4) . . ?
C38 N8 C39 142(4) . . ?
C40 N9 C42 122(9) . . ?
C40 N9 C41 117(9) . . ?
C42 N9 C41 120(7) . . ?
C22 O1 Cd1 86.7(4) . . ?
C22 O2 Cd1 97.0(4) . . ?
C36 O4 Cd1 150.0(4) . 2_656 ?
C36 O5 Cd1 102.4(4) . 1_465 ?
N5 C10 N3 109.9(6) . . ?
N5 C10 C7 123.7(7) . . ?
N3 C10 C7 126.3(7) . . ?
N4 C11 N5 114.5(6) . . ?
N4 C11 C13 122.8(6) . . ?
N5 C11 C13 122.6(7) . . ?
C6 C7 C8 120.2(6) . . ?
C6 C7 C10 117.2(6) . . ?
C8 C7 C10 122.6(7) . . ?
C7 C6 C5 120.8(7) . . ?
C7 C6 H6 119.6 . . ?
C5 C6 H6 119.6 . . ?
C4 C5 C6 118.7(7) . . ?
C4 C5 H5 120.6 . . ?
C6 C5 H5 120.6 . . ?
C5 C4 C9 121.1(6) . . ?
C5 C4 N2 118.9(6) . . ?
C9 C4 N2 120.0(6) . . ?
C4 C9 C8 120.0(7) . . ?
C4 C9 H9 120.0 . . ?
C8 C9 H9 120.0 . . ?
C7 C8 C9 119.0(7) . . ?
C7 C8 H8 120.5 . . ?
C9 C8 H8 120.5 . . ?
N1 C1 N2 112.4(6) . . ?
N1 C1 H1 123.8 . . ?
N2 C1 H1 123.8 . . ?
N1 C3 C2 110.1(6) . . ?
N1 C3 H3 125.0 . . ?
C2 C3 H3 125.0 . . ?
C3 C2 N2 105.9(6) . . ?
C3 C2 H2 127.1 . . ?
N2 C2 H2 127.1 . . ?
C17 C18 C13 123.2(7) . . ?
C17 C18 H18 118.4 . . ?
C13 C18 H18 118.4 . . ?
C16 C17 C18 118.7(7) . . ?
C16 C17 H17 120.7 . . ?
C18 C17 H17 120.7 . . ?
C17 C16 C15 122.9(7) . . ?
C17 C16 H16 118.5 . . ?
C15 C16 H16 118.5 . . ?
C14 C15 C16 118.5(6) . . ?
C14 C15 N6 122.1(6) . . ?
C16 C15 N6 119.3(6) . . ?
C15 C14 C13 118.9(7) . . ?
C15 C14 H14 120.6 . . ?
C13 C14 H14 120.6 . . ?
C14 C13 C18 117.6(7) . . ?
C14 C13 C11 123.1(7) . . ?
C18 C13 C11 119.2(6) . . ?
N7 C19 N6 112.3(5) . . ?
N7 C19 H19 123.9 . . ?
N6 C19 H19 123.9 . . ?
C21 C20 N7 109.9(6) . . ?
C21 C20 H20 125.0 . . ?
N7 C20 H20 125.0 . . ?
C20 C21 N6 106.2(6) . . ?
C20 C21 H21 126.9 . . ?
N6 C21 H21 126.9 . . ?
O3 C29 C30 120.1(5) . . ?
O3 C29 C26 119.6(5) . . ?
C30 C29 C26 120.3(5) . . ?
O2 C22 O1 123.0(6) . . ?
O2 C22 C23 118.8(5) . . ?
O1 C22 C23 118.1(5) . . ?
C24 C23 C28 118.7(5) . . ?
C24 C23 C22 119.7(5) . . ?
C28 C23 C22 121.6(5) . . ?
C27 C28 C23 120.9(6) . . ?
C27 C28 H28 119.5 . . ?
C23 C28 H28 119.5 . . ?
C28 C27 C26 120.2(5) . . ?
C28 C27 H27 119.9 . . ?
C26 C27 H27 119.9 . . ?
C27 C26 C25 118.5(5) . . ?
C27 C26 C29 123.3(5) . . ?
C25 C26 C29 118.1(5) . . ?
C24 C25 C26 121.5(5) . . ?
C24 C25 H25 119.3 . . ?
C26 C25 H25 119.3 . . ?
C25 C24 C23 120.1(5) . . ?
C25 C24 H24 120.0 . . ?
C23 C24 H24 120.0 . . ?
O4 C36 O5 122.8(5) . . ?
O4 C36 C33 119.4(5) . . ?
O5 C36 C33 117.8(5) . . ?
C34 C33 C32 119.1(5) . . ?
C34 C33 C36 121.1(5) . . ?
C32 C33 C36 119.8(5) . . ?
C31 C32 C33 121.1(5) . . ?
C31 C32 H32 119.5 . . ?
C33 C32 H32 119.5 . . ?
C32 C31 C30 120.1(5) . . ?
C32 C31 H31 120.0 . . ?
C30 C31 H31 120.0 . . ?
C35 C30 C31 118.7(5) . . ?
C35 C30 C29 122.6(5) . . ?
C31 C30 C29 118.6(5) . . ?
C30 C35 C34 120.9(5) . . ?
C30 C35 H35 119.6 . . ?
C34 C35 H35 119.6 . . ?
C33 C34 C35 120.1(5) . . ?
C33 C34 H34 119.9 . . ?
C35 C34 H34 119.9 . . ?
N3 C12 H12A 109.5 . . ?
N3 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
N3 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
O6 C37 N8 122(4) . . ?
O6 C37 H37 119.2 . . ?
N8 C37 H37 119.2 . . ?
N8 C38 H38A 109.5 . . ?
N8 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
N8 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
N8 C39 H39A 109.5 . . ?
N8 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
N8 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
O7 C40 N9 107(10) . . ?
O7 C40 H40 126.3 . . ?
N9 C40 H40 126.3 . . ?
N9 C41 H41A 109.5 . . ?
N9 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
N9 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
N9 C42 H42A 109.5 . . ?
N9 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
N9 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.500 1.000 0.000 304 30 ' '
_platon_squeeze_details          
; 
;

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.02
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.743
_refine_diff_density_min         -0.502
_refine_diff_density_rms         0.113
