# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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
_audit_block_doi                 10.5517/ccdc.csd.cc14n1g9
_database_code_depnum_ccdc_archive 'CCDC 1061950'
loop_
_audit_author_name
_audit_author_address
'Diming Chen'
;Zhengzhou University of Light Industry
China
;
_audit_update_record             
;
2019-05-17 deposited with the CCDC.	2019-07-08 downloaded from the CCDC.
;
_audit_creation_date             2015-04-20
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C60 H42 Cd2 N6 O10'
_chemical_formula_sum            'C60 H42 Cd2 N6 O10'
_chemical_formula_weight         1231.80
_chemical_absolute_configuration ad
_chemical_melting_point          ?
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      monoclinic
_space_group_IT_number           9
_space_group_name_H-M_alt        'C 1 c 1'
_space_group_name_Hall           'C -2yc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 'x, -y, z+1/2'
3 'x+1/2, y+1/2, z'
4 'x+1/2, -y+1/2, z+1/2'

_cell_length_a                   25.864(5)
_cell_length_b                   17.137(3)
_cell_length_c                   15.838(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 118.80(3)
_cell_angle_gamma                90.00
_cell_volume                     6151(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5204
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      28.3010
_cell_measurement_theta_min      3.5890
_exptl_absorpt_coefficient_mu    0.749
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.330
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2480
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0302
_diffrn_reflns_av_unetI/netI     0.0627
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            12084
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.88
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                7853
_reflns_number_total             8488
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         0.985
_refine_diff_density_min         -0.430
_refine_diff_density_rms         0.095
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.52(3)
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     723
_refine_ls_number_reflns         8488
_refine_ls_number_restraints     508
_refine_ls_R_factor_all          0.0539
_refine_ls_R_factor_gt           0.0483
_refine_ls_restrained_S_all      1.031
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0626P)²+12.1985P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1174
_refine_ls_wR_factor_ref         0.1209
_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. 
;
_olex2_refinement_description    
;
1. Others
 Fixed Uiso: H35(0.047) H41(0.04) H51(0.041) H56(0.044) H15(0.024) H16(0.029)
 H21(0.049) H24(0.058) H27(0.05) H37(0.049) H25(0.039) H31(0.036) H4(0.054)
 H5(0.054) H6(0.056) H8(0.055) H23(0.056) H13(0.06) H32(0.045) H3(0.056)
 H14(0.057) H1A(0.056) H1B(0.057) H1D(0.037) H20(0.031) H1I(0.046) H1J(0.047)
 H1K(0.054) H1M(0.044) H1N(0.049) H34(0.042) H1O(0.047) H1P(0.05) H1S(0.04)
 H1U(0.039) H1V(0.039) H0AA(0.16) H0AB(0.16) H0AC(0.16) H1XA(0.129) H1XB(0.129)
 H1XC(0.129) H38A(0.149) H38B(0.149) H38C(0.149)
 Fixed X: H35(0.0772) H41(0.1321) H51(0.0233) H56(-0.0278) H15(0.1893)
 H16(0.1819) H21(0.0088) H24(0.1356) H27(0.0768) H37(-0.0479) H25(0.2787)
 H31(0.243) H4(0.0215) H5(0.0711) H6(0.145) H8(-0.0488) H23(0.2046) H13(0.2737)
 H32(0.0907) H3(0.3762) H14(0.3871) H1A(0.4738) H1B(0.46) H1D(0.5437)
 H20(0.5489) H1I(0.7202) H1J(0.597) H1K(0.6423) H1M(0.7167) H1N(0.5943)
 H34(0.7654) H1O(0.7741) H1P(0.649) H1S(0.3599) H1U(0.3292) H1V(0.1642) H0AA(-
 0.1247) H0AB(-0.1755) H0AC(-0.1772) H1XA(0.4213) H1XB(0.3904) H1XC(0.4289)
 H38A(0.36) H38B(0.391) H38C(0.4172)
 Fixed Y: H35(-0.2154) H41(-0.3261) H51(-0.4493) H56(-0.3346) H15(-0.4254)
 H16(-0.659) H21(-0.6248) H24(-0.7622) H27(-0.8696) H37(-0.7322) H25(-0.6514)
 H31(-0.4336) H4(-0.0055) H5(-0.0179) H6(-0.0151) H8(-0.0192) H23(-0.0469) H13(-
 0.0323) H32(0.0648) H3(-0.093) H14(0.1275) H1A(0.1321) H1B(-0.0959)
 H1D(0.1355) H20(-0.1001) H1I(-0.0679) H1J(-0.1976) H1K(0.3464) H1M(0.1065)
 H1N(0.2358) H34(0.2162) H1O(-0.1788) H1P(-0.3094) H1S(-0.6499) H1U(-0.4363)
 H1V(0.0794) H0AA(0.0342) H0AB(0.0251) H0AC(-0.0231) H1XA(-0.0249) H1XB(-
 0.0604) H1XC(0.0151) H38A(-0.1099) H38B(-0.0667) H38C(-0.0608)
 Fixed Z: H35(-0.324) H41(-0.3065) H51(-0.2478) H56(-0.2556) H15(-0.2651) H16(-
 0.2807) H21(-0.282) H24(-0.2811) H27(-0.2998) H37(-0.3022) H25(-0.2296) H31(-
 0.3364) H4(0.0647) H5(-0.176) H6(-0.0165) H8(-0.0944) H23(0.1307) H13(0.29)
 H32(0.1915) H3(0.4661) H14(0.5013) H1A(0.4947) H1B(0.4548) H1D(0.4631)
 H20(0.4825) H1I(0.4808) H1J(0.4895) H1K(0.4829) H1M(0.4666) H1N(0.4817)
 H34(0.4648) H1O(0.4903) H1P(0.4963) H1S(-0.2514) H1U(-0.344) H1V(0.3464) H0AA(-
 0.5407) H0AB(-0.5142) H0AC(-0.5996) H1XA(0.6773) H1XB(0.7328) H1XC(0.7716)
 H38A(0.6747) H38B(0.7742) H38C(0.7035)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Cd1 Cd -0.06230(2) -0.04247(3) -0.31162(3) 0.02360(14) Uani 1 d . . . .
Cd2 Cd 0.29053(2) 0.01771(3) 0.50160(3) 0.02748(15) Uani 1 d . . . .
O12 O 0.0009(3) -0.1300(3) -0.3270(4) 0.0348(14) Uani 1 d . . . .
O22 O -0.0533(2) -0.1889(3) -0.2741(4) 0.0382(15) Uani 1 d . . . .
C26 C 0.0829(3) -0.3993(4) -0.2773(6) 0.0250(16) Uani 1 d . . . .
C28 C 0.0202(4) -0.2628(4) -0.2877(6) 0.0318(18) Uani 1 d . . . .
C35 C 0.0668(4) -0.2619(5) -0.3059(7) 0.039(2) Uani 1 d . . . .
H35 H 0.0772 -0.2154 -0.3240 0.047 Uiso 1 calc . . R .
C41 C 0.0991(4) -0.3291(4) -0.2978(7) 0.0335(18) Uani 1 d . . . .
H41 H 0.1321 -0.3261 -0.3065 0.040 Uiso 1 calc . . R .
C44 C -0.0138(4) -0.1884(5) -0.2960(6) 0.0345(19) Uani 1 d . . . .
C51 C 0.0352(4) -0.4020(5) -0.2617(6) 0.0339(18) Uani 1 d . . . .
H51 H 0.0233 -0.4493 -0.2478 0.041 Uiso 1 calc . . R .
C56 C 0.0043(3) -0.3324(5) -0.2669(6) 0.0364(18) Uani 1 d . . . .
H56 H -0.0278 -0.3346 -0.2556 0.044 Uiso 1 calc . . R .
N1 N 0.0854(3) -0.5394(3) -0.2791(5) 0.0245(16) Uani 1 d . . . .
C12 C 0.1145(4) -0.4719(4) -0.2741(6) 0.0232(17) Uani 1 d . . . .
C15 C 0.1694(4) -0.4721(4) -0.2712(6) 0.0201(17) Uani 1 d . . . .
H15 H 0.1893 -0.4254 -0.2651 0.024 Uiso 1 calc . . R .
C16 C 0.1655(3) -0.6110(4) -0.2795(6) 0.0245(16) Uani 1 d . . . .
H16 H 0.1819 -0.6590 -0.2807 0.029 Uiso 1 calc . . R .
C18 C 0.1940(3) -0.5425(4) -0.2774(6) 0.0195(16) Uani 1 d . . . .
C30 C 0.1125(3) -0.6069(4) -0.2799(6) 0.0270(17) Uani 1 d . . . .
C7 C 0.0775(4) -0.6777(4) -0.2848(6) 0.0300(17) Uani 1 d . . . .
C21 C 0.0228(4) -0.6734(5) -0.2877(7) 0.041(2) Uani 1 d . . . .
H21 H 0.0088 -0.6248 -0.2820 0.049 Uiso 1 calc . . R .
C24 C 0.0984(4) -0.7553(5) -0.2868(7) 0.048(2) Uani 1 d . . . .
H24 H 0.1356 -0.7622 -0.2811 0.058 Uiso 1 calc . . R .
C27 C 0.0630(4) -0.8200(5) -0.2974(7) 0.041(2) Uani 1 d . . . .
H27 H 0.0768 -0.8696 -0.2998 0.050 Uiso 1 calc . . R .
C2 C 0.0086(4) -0.8119(5) -0.3042(7) 0.0360(19) Uani 1 d . . . .
C37 C -0.0111(4) -0.7381(5) -0.2986(7) 0.041(2) Uani 1 d . . . .
H37 H -0.0479 -0.7322 -0.3022 0.049 Uiso 1 calc . . R .
C10 C 0.2504(4) -0.5422(4) -0.2829(7) 0.0234(18) Uani 1 d . . . .
C25 C 0.2875(3) -0.6073(4) -0.2546(6) 0.0322(17) Uani 1 d . . . .
H25 H 0.2787 -0.6514 -0.2296 0.039 Uiso 1 calc . . R .
C31 C 0.2668(3) -0.4778(4) -0.3165(6) 0.0301(18) Uani 1 d . . . .
H31 H 0.2430 -0.4336 -0.3364 0.036 Uiso 1 calc . . R .
N3 N 0.0042(4) -0.0282(4) -0.1493(6) 0.0320(18) Uani 1 d . . . .
C4 C 0.0329(4) -0.0097(6) 0.0174(7) 0.045(2) Uani 1 d . . . .
H4 H 0.0215 -0.0055 0.0647 0.054 Uiso 1 calc . . R .
C5 C 0.0611(4) -0.0198(6) -0.1269(7) 0.045(2) Uani 1 d . . . .
H5 H 0.0711 -0.0179 -0.1760 0.054 Uiso 1 calc . . R .
C19 C 0.0930(4) -0.0066(5) 0.0422(7) 0.0349(18) Uani 1 d . . . .
C6 C 0.1057(4) -0.0139(6) -0.0305(7) 0.047(2) Uani 1 d . . . .
H6 H 0.1450 -0.0151 -0.0165 0.056 Uiso 1 calc . . R .
C8 C -0.0092(4) -0.0192(6) -0.0786(6) 0.046(2) Uani 1 d . . . .
H8 H -0.0488 -0.0192 -0.0944 0.055 Uiso 1 calc . . R .
N9 N 0.2270(4) 0.0250(4) 0.3342(7) 0.0329(19) Uani 1 d A . . .
C11 C 0.1392(3) 0.0052(5) 0.1429(6) 0.0339(17) Uani 1 d . . . .
C23 C 0.1947(4) -0.0220(6) 0.1731(7) 0.047(2) Uani 1 d A . . .
H23 H 0.2046 -0.0469 0.1307 0.056 Uiso 1 calc . . R .
C13 C 0.2363(4) -0.0117(6) 0.2696(7) 0.050(2) Uani 1 d . . . .
H13 H 0.2737 -0.0323 0.2900 0.060 Uiso 1 calc A . R .
C32 C 0.1280(4) 0.0445(5) 0.2100(7) 0.038(2) Uani 1 d A . . .
H32 H 0.0907 0.0648 0.1915 0.045 Uiso 1 calc . . R .
N2 N 0.3750(3) 0.0169(4) 0.4884(6) 0.0311(16) Uani 1 d A . . .
C3 C 0.3964(4) -0.0465(5) 0.4731(8) 0.047(2) Uani 1 d . . . .
H3 H 0.3762 -0.0930 0.4661 0.056 Uiso 1 calc A . R .
C14 C 0.4029(4) 0.0809(5) 0.4939(7) 0.047(2) Uani 1 d . . . .
H14 H 0.3871 0.1275 0.5013 0.057 Uiso 1 calc A . R .
C17 C 0.4799(4) 0.0183(4) 0.4774(7) 0.0272(18) Uani 1 d . . . .
C1A C 0.4555(4) 0.0842(5) 0.4894(7) 0.047(2) Uani 1 d A . . .
H1A H 0.4738 0.1321 0.4947 0.056 Uiso 1 calc . . R .
C1B C 0.4471(4) -0.0486(5) 0.4666(8) 0.048(2) Uani 1 d A . . .
H1B H 0.4600 -0.0959 0.4548 0.057 Uiso 1 calc . . R .
N1C N 0.6434(3) 0.0188(3) 0.4732(5) 0.0247(16) Uani 1 d . . . .
C1D C 0.5621(4) 0.0877(4) 0.4682(6) 0.0306(18) Uani 1 d . . . .
H1D H 0.5437 0.1355 0.4631 0.037 Uiso 1 calc A . R .
C1E C 0.5359(4) 0.0196(4) 0.4730(7) 0.0293(18) Uani 1 d A . . .
C20 C 0.5650(4) -0.0527(5) 0.4785(6) 0.0262(17) Uani 1 d . . . .
H20 H 0.5489 -0.1001 0.4825 0.031 Uiso 1 calc A . R .
C1F C 0.6189(4) -0.0487(4) 0.4774(6) 0.0242(17) Uani 1 d A . . .
C1G C 0.6174(4) 0.0844(4) 0.4710(6) 0.0272(17) Uani 1 d A . . .
C1H C 0.6527(3) -0.1218(4) 0.4834(6) 0.0230(16) Uani 1 d . . . .
C1I C 0.7057(3) -0.1167(5) 0.4845(7) 0.0386(19) Uani 1 d A . . .
H1I H 0.7202 -0.0679 0.4808 0.046 Uiso 1 calc . . R .
C1J C 0.6328(4) -0.1933(5) 0.4892(7) 0.0389(19) Uani 1 d A . . .
H1J H 0.5970 -0.1976 0.4895 0.047 Uiso 1 calc . . R .
C1K C 0.6577(4) 0.2980(5) 0.4804(7) 0.045(2) Uani 1 d . . . .
H1K H 0.6423 0.3464 0.4829 0.054 Uiso 1 calc . . R .
C1L C 0.7118(4) 0.2919(5) 0.4785(7) 0.0362(19) Uani 1 d . . . .
C1M C 0.7012(3) 0.1548(5) 0.4692(7) 0.0365(19) Uani 1 d A . . .
H1M H 0.7167 0.1065 0.4666 0.044 Uiso 1 calc . . R .
C1N C 0.6292(4) 0.2315(5) 0.4785(7) 0.0409(19) Uani 1 d A . . .
H1N H 0.5943 0.2358 0.4817 0.049 Uiso 1 calc . . R .
C34 C 0.7312(4) 0.2205(5) 0.4701(6) 0.0354(19) Uani 1 d . . . .
H34 H 0.7654 0.2162 0.4648 0.042 Uiso 1 calc . . R .
C1O C 0.7385(3) -0.1834(5) 0.4910(7) 0.0394(19) Uani 1 d . . . .
H1O H 0.7741 -0.1788 0.4903 0.047 Uiso 1 calc A . R .
C1P C 0.6642(4) -0.2605(5) 0.4948(7) 0.042(2) Uani 1 d . . . .
H1P H 0.6490 -0.3094 0.4963 0.050 Uiso 1 calc A . R .
C1Q C 0.7188(3) -0.2540(5) 0.4983(6) 0.0306(17) Uani 1 d A . . .
C1R C 0.6483(3) 0.1573(5) 0.4721(6) 0.0303(17) Uani 1 d . . . .
C1S C 0.3374(3) -0.6047(5) -0.2645(6) 0.0335(17) Uani 1 d . . . .
H1S H 0.3599 -0.6499 -0.2514 0.040 Uiso 1 calc . . R .
C1T C 0.7537(4) -0.3277(5) 0.5100(6) 0.0350(19) Uani 1 d . . . .
C1U C 0.3189(4) -0.4799(4) -0.3203(6) 0.0329(19) Uani 1 d . . . .
H1U H 0.3292 -0.4363 -0.3440 0.039 Uiso 1 calc . . R .
O5 O 0.8004(3) -0.3249(4) 0.5027(7) 0.075(2) Uani 1 d A . . .
O6 O 0.7343(3) -0.3921(4) 0.5211(5) 0.0405(14) Uani 1 d . . . .
C1C C 0.7452(4) 0.3662(5) 0.4887(7) 0.040(2) Uani 1 d . . . .
O2 O 0.2316(3) -0.0710(4) 0.5126(5) 0.0500(17) Uani 1 d . . . .
O1 O 0.7877(3) 0.3636(3) 0.4684(5) 0.0510(19) Uani 1 d . . . .
N1V N 0.3556(3) -0.5413(3) -0.2918(5) 0.0280(16) Uani 1 d . . . .
C1V C 0.1723(3) 0.0529(5) 0.3029(6) 0.0323(18) Uani 1 d . . . .
H1V H 0.1642 0.0794 0.3464 0.039 Uiso 1 calc A . R .
O3 O -0.1227(4) -0.0584(7) -0.4769(7) 0.086(3) Uani 1 d . . . .
O4 O -0.0100(3) 0.0536(3) -0.3322(5) 0.0413(15) Uani 1 d . . . .
O7 O -0.0750(3) -0.8786(4) -0.3117(7) 0.062(2) Uani 1 d . . . .
C1W C -0.0287(4) -0.8834(5) -0.3163(7) 0.038(2) Uani 1 d . . . .
C0AA C -0.1520(6) -0.0018(10) -0.5369(9) 0.107(5) Uani 1 d . . . .
H0AA H -0.1247 0.0342 -0.5407 0.160 Uiso 1 calc . . GR .
H0AB H -0.1755 0.0251 -0.5142 0.160 Uiso 1 calc . . GR .
H0AC H -0.1772 -0.0231 -0.5996 0.160 Uiso 1 calc . . GR .
O8 O 0.3497(9) -0.0031(12) 0.6686(15) 0.045(4) Uani 0.47(3) d A 2 D U
C1X C 0.4021(10) -0.0129(17) 0.7147(17) 0.086(7) Uani 0.53(3) d A 1 D .
H1XA H 0.4213 -0.0249 0.6773 0.129 Uiso 0.53(3) calc A 1 R .
H1XB H 0.3904 -0.0604 0.7328 0.129 Uiso 0.53(3) calc A 1 R .
H1XC H 0.4289 0.0151 0.7716 0.129 Uiso 0.53(3) calc A 1 R .
O18 O 0.3560(9) 0.0297(13) 0.6640(15) 0.056(5) Uani 0.53(3) d A 1 D .
C38 C 0.3815(14) -0.0640(17) 0.708(2) 0.099(9) Uani 0.47(3) d A 2 D .
H38A H 0.3600 -0.1099 0.6747 0.149 Uiso 0.47(3) calc A 2 R .
H38B H 0.3910 -0.0667 0.7742 0.149 Uiso 0.47(3) calc A 2 R .
H38C H 0.4172 -0.0608 0.7035 0.149 Uiso 0.47(3) calc A 2 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
Cd1 O12 2.317(5) . ?
Cd1 O22 2.563(6) . ?
Cd1 C44 2.755(8) . ?
Cd1 N3 2.317(9) . ?
Cd1 N1V 2.291(7) 3_455 ?
Cd1 O3 2.330(10) . ?
Cd1 O4 2.251(6) . ?
Cd2 N9 2.355(10) . ?
Cd2 N2 2.292(7) . ?
Cd2 O6 2.243(6) 3_455 ?
Cd2 O2 2.219(7) . ?
Cd2 O8 2.36(2) . ?
Cd2 O18 2.308(19) . ?
O12 C44 1.253(11) . ?
O22 C44 1.228(11) . ?
C26 C41 1.364(11) . ?
C26 C51 1.369(11) . ?
C26 C12 1.476(11) . ?
C28 C35 1.368(12) . ?
C28 C44 1.517(10) . ?
C28 C56 1.354(12) . ?
C35 C41 1.392(10) . ?
C51 C56 1.416(11) . ?
N1 C12 1.360(10) . ?
N1 C30 1.356(10) . ?
C12 C15 1.399(12) . ?
C15 C18 1.390(10) . ?
C16 C18 1.379(10) . ?
C16 C30 1.370(11) . ?
C18 C10 1.502(12) . ?
C30 C7 1.493(11) . ?
C7 C21 1.395(12) . ?
C7 C24 1.442(12) . ?
C21 C37 1.372(11) . ?
C24 C27 1.395(12) . ?
C27 C2 1.367(12) . ?
C2 C37 1.382(12) . ?
C2 C1W 1.514(11) . ?
C10 C25 1.398(10) . ?
C10 C31 1.377(12) . ?
C25 C1S 1.374(11) . ?
C31 C1U 1.380(12) . ?
N3 C5 1.346(12) . ?
N3 C8 1.330(13) . ?
C4 C19 1.411(12) . ?
C4 C8 1.389(13) . ?
C5 C6 1.405(14) . ?
C19 C6 1.346(14) . ?
C19 C11 1.474(10) . ?
N9 C13 1.318(13) . ?
N9 C1V 1.341(11) . ?
C11 C23 1.357(12) . ?
C11 C32 1.402(13) . ?
C23 C13 1.392(13) . ?
C32 C1V 1.369(12) . ?
N2 C3 1.295(11) . ?
N2 C14 1.294(11) . ?
C3 C1B 1.363(12) . ?
C14 C1A 1.397(12) . ?
C17 C1A 1.352(11) . ?
C17 C1B 1.386(12) . ?
C17 C1E 1.485(13) . ?
N1C C1F 1.335(10) . ?
N1C C1G 1.301(10) . ?
C1D C1E 1.371(12) . ?
C1D C1G 1.409(12) . ?
C1E C20 1.429(11) . ?
C20 C1F 1.405(12) . ?
C1F C1H 1.504(11) . ?
C1G C1R 1.480(11) . ?
C1H C1I 1.364(11) . ?
C1H C1J 1.349(11) . ?
C1I C1O 1.398(11) . ?
C1J C1P 1.388(11) . ?
C1K C1L 1.416(12) . ?
C1K C1N 1.349(12) . ?
C1L C34 1.354(12) . ?
C1L C1C 1.504(12) . ?
C1M C34 1.364(12) . ?
C1M C1R 1.391(11) . ?
C1N C1R 1.385(12) . ?
C1O C1Q 1.339(12) . ?
C1P C1Q 1.391(11) . ?
C1Q C1T 1.511(12) . ?
C1S N1V 1.337(10) . ?
C1T O5 1.269(11) . ?
C1T O6 1.259(11) . ?
C1U N1V 1.340(10) . ?
O6 Cd2 2.243(6) 3_545 ?
C1C O2 1.246(11) 3 ?
C1C O1 1.285(11) . ?
O2 C1C 1.246(11) 3_445 ?
N1V Cd1 2.291(7) 3_545 ?
O3 C0AA 1.314(16) . ?
O4 C1W 1.258(11) 1_565 ?
O7 C1W 1.237(11) . ?
C1W O4 1.258(11) 1_545 ?
O8 C38 1.287(10) . ?
C1X O18 1.295(10) . ?

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
O12 Cd1 O22 53.2(2) . . ?
O12 Cd1 C44 26.9(3) . . ?
O12 Cd1 O3 86.0(3) . . ?
O22 Cd1 C44 26.4(2) . . ?
N3 Cd1 O12 90.0(3) . . ?
N3 Cd1 O22 84.8(2) . . ?
N3 Cd1 C44 86.2(3) . . ?
N3 Cd1 O3 175.4(4) . . ?
N1V Cd1 O12 140.2(2) 3_455 . ?
N1V Cd1 O22 87.9(2) 3_455 . ?
N1V Cd1 C44 114.1(2) 3_455 . ?
N1V Cd1 N3 95.0(3) 3_455 . ?
N1V Cd1 O3 89.5(3) 3_455 . ?
O3 Cd1 O22 94.7(3) . . ?
O3 Cd1 C44 91.4(3) . . ?
O4 Cd1 O12 87.4(2) . . ?
O4 Cd1 O22 139.1(2) . . ?
O4 Cd1 C44 113.4(3) . . ?
O4 Cd1 N3 84.7(3) . . ?
O4 Cd1 N1V 132.4(2) . 3_455 ?
O4 Cd1 O3 92.7(3) . . ?
N9 Cd2 O8 173.8(6) . . ?
N2 Cd2 N9 94.4(3) . . ?
N2 Cd2 O8 88.2(6) . . ?
N2 Cd2 O18 83.3(7) . . ?
O6 Cd2 N9 88.4(3) 3_455 . ?
O6 Cd2 N2 136.6(2) 3_455 . ?
O6 Cd2 O8 93.6(6) 3_455 . ?
O6 Cd2 O18 87.8(6) 3_455 . ?
O2 Cd2 N9 89.5(3) . . ?
O2 Cd2 N2 136.4(2) . . ?
O2 Cd2 O6 86.9(3) . 3_455 ?
O2 Cd2 O8 84.7(6) . . ?
O2 Cd2 O18 97.8(7) . . ?
O18 Cd2 N9 171.5(6) . . ?
O18 Cd2 O8 14.7(5) . . ?
C44 O12 Cd1 96.5(5) . . ?
C44 O22 Cd1 85.6(5) . . ?
C41 C26 C51 118.7(7) . . ?
C41 C26 C12 121.5(8) . . ?
C51 C26 C12 119.8(7) . . ?
C35 C28 C44 120.4(8) . . ?
C56 C28 C35 117.5(7) . . ?
C56 C28 C44 122.1(8) . . ?
C28 C35 C41 121.5(8) . . ?
C26 C41 C35 120.8(8) . . ?
O12 C44 Cd1 56.7(4) . . ?
O12 C44 C28 115.6(8) . . ?
O22 C44 Cd1 68.0(4) . . ?
O22 C44 O12 124.6(7) . . ?
O22 C44 C28 119.8(8) . . ?
C28 C44 Cd1 171.8(7) . . ?
C26 C51 C56 119.5(8) . . ?
C28 C56 C51 121.9(8) . . ?
C30 N1 C12 117.0(9) . . ?
N1 C12 C26 115.7(9) . . ?
N1 C12 C15 121.6(7) . . ?
C15 C12 C26 122.7(7) . . ?
C18 C15 C12 119.5(7) . . ?
C30 C16 C18 118.7(7) . . ?
C15 C18 C10 119.5(7) . . ?
C16 C18 C15 118.9(8) . . ?
C16 C18 C10 121.7(6) . . ?
N1 C30 C16 124.3(7) . . ?
N1 C30 C7 113.0(8) . . ?
C16 C30 C7 122.6(7) . . ?
C21 C7 C30 122.6(7) . . ?
C21 C7 C24 115.8(8) . . ?
C24 C7 C30 121.7(8) . . ?
C37 C21 C7 122.5(8) . . ?
C27 C24 C7 120.2(8) . . ?
C2 C27 C24 121.4(8) . . ?
C27 C2 C37 119.0(8) . . ?
C27 C2 C1W 119.8(8) . . ?
C37 C2 C1W 121.1(8) . . ?
C21 C37 C2 121.0(9) . . ?
C25 C10 C18 120.9(7) . . ?
C31 C10 C18 120.9(7) . . ?
C31 C10 C25 118.2(9) . . ?
C1S C25 C10 118.3(8) . . ?
C10 C31 C1U 119.0(7) . . ?
C5 N3 Cd1 115.9(7) . . ?
C8 N3 Cd1 126.2(6) . . ?
C8 N3 C5 117.5(9) . . ?
C8 C4 C19 119.2(9) . . ?
N3 C5 C6 121.0(10) . . ?
C4 C19 C11 121.1(8) . . ?
C6 C19 C4 116.6(8) . . ?
C6 C19 C11 122.2(7) . . ?
C19 C6 C5 121.7(9) . . ?
N3 C8 C4 123.4(8) . . ?
C13 N9 Cd2 124.1(7) . . ?
C13 N9 C1V 115.9(9) . . ?
C1V N9 Cd2 118.4(7) . . ?
C23 C11 C19 120.1(8) . . ?
C23 C11 C32 117.9(8) . . ?
C32 C11 C19 122.0(7) . . ?
C11 C23 C13 118.1(9) . . ?
N9 C13 C23 125.4(9) . . ?
C1V C32 C11 119.5(8) . . ?
C3 N2 Cd2 122.4(6) . . ?
C3 N2 C14 116.6(9) . . ?
C14 N2 Cd2 121.0(6) . . ?
N2 C3 C1B 123.4(9) . . ?
N2 C14 C1A 123.9(8) . . ?
C1A C17 C1B 114.2(9) . . ?
C1A C17 C1E 121.7(8) . . ?
C1B C17 C1E 124.0(7) . . ?
C17 C1A C14 120.3(8) . . ?
C3 C1B C17 121.5(9) . . ?
C1G N1C C1F 119.9(9) . . ?
C1E C1D C1G 118.9(7) . . ?
C1D C1E C17 122.4(7) . . ?
C1D C1E C20 118.8(9) . . ?
C20 C1E C17 118.8(7) . . ?
C1F C20 C1E 117.0(8) . . ?
N1C C1F C20 122.6(8) . . ?
N1C C1F C1H 116.8(8) . . ?
C20 C1F C1H 120.6(7) . . ?
N1C C1G C1D 122.6(7) . . ?
N1C C1G C1R 117.4(8) . . ?
C1D C1G C1R 120.0(7) . . ?
C1I C1H C1F 119.8(7) . . ?
C1J C1H C1F 122.1(7) . . ?
C1J C1H C1I 118.1(7) . . ?
C1H C1I C1O 121.3(8) . . ?
C1H C1J C1P 121.8(8) . . ?
C1N C1K C1L 118.2(8) . . ?
C1K C1L C1C 117.3(8) . . ?
C34 C1L C1K 119.1(8) . . ?
C34 C1L C1C 123.6(8) . . ?
C34 C1M C1R 122.6(8) . . ?
C1K C1N C1R 124.5(8) . . ?
C1L C34 C1M 120.6(8) . . ?
C1Q C1O C1I 120.2(8) . . ?
C1J C1P C1Q 119.2(8) . . ?
C1O C1Q C1P 119.4(8) . . ?
C1O C1Q C1T 122.5(8) . . ?
C1P C1Q C1T 118.2(8) . . ?
C1M C1R C1G 120.5(8) . . ?
C1N C1R C1G 124.5(8) . . ?
C1N C1R C1M 114.9(8) . . ?
N1V C1S C25 124.1(7) . . ?
O5 C1T C1Q 119.7(8) . . ?
O6 C1T C1Q 119.7(8) . . ?
O6 C1T O5 120.5(8) . . ?
N1V C1U C31 123.6(8) . . ?
C1T O6 Cd2 104.9(5) . 3_545 ?
O2 C1C C1L 122.0(9) 3 . ?
O2 C1C O1 120.5(9) 3 . ?
O1 C1C C1L 117.4(8) . . ?
C1C O2 Cd2 105.1(6) 3_445 . ?
C1S N1V Cd1 122.1(5) . 3_545 ?
C1U N1V Cd1 120.8(6) . 3_545 ?
C1U N1V C1S 116.4(8) . . ?
N9 C1V C32 123.3(9) . . ?
C0AA O3 Cd1 124.5(10) . . ?
C1W O4 Cd1 106.5(6) 1_565 . ?
O4 C1W C2 116.0(8) 1_545 . ?
O4 C1W O7 123.0(8) 1_545 . ?
O7 C1W C2 121.0(8) . . ?
C38 O8 Cd2 125.5(19) . . ?
C1X O18 Cd2 127.1(17) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_platon_squeeze_details          
;
;
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 -0.146 0.235 -0.178 195 33 ' '
2 0.387 0.244 -0.125 142 28 ' '
3 0.354 0.735 -0.178 195 33 ' '
4 -0.113 0.744 -0.125 142 28 ' '
5 0.354 0.265 0.322 195 33 ' '
6 0.854 0.765 0.322 195 33 ' '
7 0.888 0.256 0.375 142 28 ' '
8 0.388 0.756 0.375 142 28 ' '
####################################################################### 
# 
# 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_CCDC1
_audit_block_doi                 10.5517/cc13w369
_database_code_depnum_ccdc_archive 'CCDC 1038940'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1021/cg500942g 2014
_audit_update_record             
;
2015-02-17 deposited with the CCDC.	2019-07-08 downloaded from the CCDC.
;
_audit_creation_date             2014-06-19
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.06.18 svn.r2945 for OlexSys, GUI svn.r4846)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C62 H48 N6 O10 Zn2'
_chemical_formula_sum            'C62 H48 N6 O10 Zn2'
_chemical_formula_weight         1167.80
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C Zn'
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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y, -z+1/2'
3 'x+1/2, y+1/2, z'
4 '-x+1/2, y+1/2, -z+1/2'
5 '-x, -y, -z'
6 'x, -y, z-1/2'
7 '-x+1/2, -y+1/2, -z'
8 'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   25.1240(12)
_cell_length_b                   17.0584(5)
_cell_length_c                   30.6102(13)
_cell_angle_alpha                90.00
_cell_angle_beta                 113.725(5)
_cell_angle_gamma                90.00
_cell_volume                     12010.1(8)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    5978
_cell_measurement_temperature    129.90(14)
_cell_measurement_theta_max      28.3970
_cell_measurement_theta_min      3.2390
_exptl_absorpt_coefficient_mu    0.860
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.71856
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.292
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4816
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0475
_diffrn_reflns_av_unetI/netI     0.0809
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            22446
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.92
_diffrn_ambient_temperature      129.90(14)
_diffrn_detector_area_resol_mean 16.2116
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -20.00   54.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -       18.0372  -99.0000 -180.0000 74

#__ type_ start__ end____ width___ exp.time_
  2 omega  -10.00   85.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -       18.0372   77.0000  -30.0000 95

#__ type_ start__ end____ width___ exp.time_
  3 omega  -38.00   10.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -       18.0372  -19.0000 -150.0000 48
;
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0221767000
_diffrn_orient_matrix_UB_12      -0.0008280000
_diffrn_orient_matrix_UB_13      -0.0234120000
_diffrn_orient_matrix_UB_21      -0.0006048000
_diffrn_orient_matrix_UB_22      -0.0415393000
_diffrn_orient_matrix_UB_23      0.0009864000
_diffrn_orient_matrix_UB_31      -0.0214516000
_diffrn_orient_matrix_UB_32      0.0021437000
_diffrn_orient_matrix_UB_33      0.0095078000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                7389
_reflns_number_total             10540
_reflns_odcompleteness_completeness 99.76
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         0.891
_refine_diff_density_min         -0.498
_refine_diff_density_rms         0.095
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     729
_refine_ls_number_reflns         10540
_refine_ls_number_restraints     21
_refine_ls_R_factor_all          0.0844
_refine_ls_R_factor_gt           0.0603
_refine_ls_restrained_S_all      1.071
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0840P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1589
_refine_ls_wR_factor_ref         0.1710
_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. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 O37-H37
 0.85 with sigma of 0.01
 O39-H39
 0.85 with sigma of 0.01
 C12-H37
 1.898948 with sigma of 0.02
 Zn6-H37
 2.843748 with sigma of 0.02
 C300-H39
 1.885738 with sigma of 0.02
 Zn2-H39
 2.712923 with sigma of 0.02
3. Rigid bond restraints
 O37, C12, C6
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
O37: within 1.7A with sigma of 0.04 and sigma for terminal atoms of 0.08
O37: within 1.7A with sigma of 0.04 and sigma for terminal atoms of 0.08
O37 \\sim C12 \\sim C6: within 1.7A with sigma of 0.04 and sigma for terminal
atoms of 0.08
5.a Secondary CH2 refined with riding coordinates:
 C300(H30a,H30b), C12(H12a,H12b)
5.b Aromatic/amide H refined with riding coordinates:
 C42(H42), C45(H45), C48(H48), C68(H68), C87(H87), C89(H89), C92(H92),
 C95(H95), C122(H122), C128(H128), C129(H129), C140(H140), C143(H143),
 C150(H150), C154(H154), C161(H161), C166(H166), C171(H171), C176(H176),
 C194(H194), C195(H195), C209(H209), C211(H211), C217(H217), C245(H245),
 C248(H248), C250(H250), C251(H251), C254(H254), C272(H272), C282(H282),
 C287(H287), C289(H289), C295(H295), C302(H302), C322(H322)
5.c Idealised Me refined as rotating group:
 C333(H33a,H33b,H33c), C6(H6a,H6b,H6c)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Zn2 Zn 0.33861(2) 0.51669(2) 0.432192(16) 0.01732(15) Uani 1 d . . D .
Zn6 Zn 0.66221(2) 0.56412(3) 0.820827(17) 0.01877(16) Uani 1 d . . D .
O11 O 0.61700(13) 0.65595(14) 0.82940(10) 0.0199(7) Uani 1 d . . . .
O13 O 0.68096(18) 0.73073(18) 0.81719(16) 0.0599(13) Uani 1 d . . . .
O17 O 0.33480(16) -0.32963(18) 0.44857(14) 0.0448(10) Uani 1 d . . . .
O28 O 0.37424(14) 0.41911(15) 0.42106(10) 0.0265(7) Uani 1 d . . . .
O32 O 0.61549(14) 0.47284(15) 0.82570(10) 0.0268(7) Uani 1 d . . . .
O34 O 0.38965(14) 0.60100(16) 0.42238(11) 0.0294(8) Uani 1 d . . . .
O37 O 0.70702(15) 0.55711(18) 0.89915(11) 0.0332(8) Uani 1 d . . D U
H37 H 0.7177(14) 0.5131(9) 0.9148(8) 0.050 Uiso 1 d . . DR .
O39 O 0.28657(15) 0.52643(16) 0.35614(10) 0.0319(8) Uani 1 d . . D .
H39 H 0.2786(18) 0.5709(8) 0.3426(7) 0.048 Uiso 1 d . . DR .
C42 C 0.38276(19) 0.2099(2) 0.44266(15) 0.0213(10) Uani 1 d . . . .
H42 H 0.3482 0.2026 0.4464 0.026 Uiso 1 calc . . R .
C45 C 0.49059(19) 0.4859(2) 0.56762(15) 0.0214(10) Uani 1 d . . . .
H45 H 0.5264 0.4620 0.5751 0.026 Uiso 1 calc . . R .
C48 C 0.5487(2) 0.7868(2) 0.83041(16) 0.0263(11) Uani 1 d . . . .
H48 H 0.5391 0.7390 0.8399 0.032 Uiso 1 calc . . R .
C53 C 0.48007(19) 0.5294(2) 0.60183(14) 0.0200(10) Uani 1 d . . . .
N57 N 0.74251(15) 0.56429(18) 0.81692(12) 0.0193(8) Uani 1 d . . . .
C68 C 0.43886(19) 1.1349(2) 0.81240(14) 0.0185(9) Uani 1 d . . . .
H68 H 0.4205 1.1827 0.8113 0.022 Uiso 1 calc . . R .
O76 O 0.32063(16) 0.34400(18) 0.44705(13) 0.0434(10) Uani 1 d . . . .
N77 N 0.47737(16) 0.01482(17) 0.43727(12) 0.0171(8) Uani 1 d . . . .
C83 C 0.4101(2) -0.2624(2) 0.43508(15) 0.0228(10) Uani 1 d . . . .
C87 C 0.5137(2) 0.5816(3) 0.68424(17) 0.0378(13) Uani 1 d . . . .
H87 H 0.4766 0.6014 0.6772 0.045 Uiso 1 calc . . R .
C89 C 0.41610(19) 0.1457(2) 0.44371(14) 0.0206(10) Uani 1 d . . . .
H89 H 0.4037 0.0959 0.4478 0.025 Uiso 1 calc . . R .
C92 C 0.5395(2) 1.3455(2) 0.81386(16) 0.0258(11) Uani 1 d . . . .
H92 H 0.5257 1.3952 0.8161 0.031 Uiso 1 calc . . R .
N94 N 0.26119(15) 0.52217(18) 0.44238(12) 0.0175(8) Uani 1 d . . . .
C95 C 0.4513(2) 0.2939(2) 0.43097(16) 0.0269(11) Uani 1 d . . . .
H95 H 0.4631 0.3437 0.4263 0.032 Uiso 1 calc . . R .
N103 N 0.52178(16) 1.06513(18) 0.81308(12) 0.0176(8) Uani 1 d . . . .
C109 C 0.59678(19) 0.7920(2) 0.81863(14) 0.0187(9) Uani 1 d . . . .
N115 N 0.61020(16) 0.56538(19) 0.74344(12) 0.0213(8) Uani 1 d . . . .
C119 C 0.41111(19) 1.0651(2) 0.81399(14) 0.0171(9) Uani 1 d . . . .
C122 C 0.3904(2) -0.1898(2) 0.44175(16) 0.0275(11) Uani 1 d . . . .
H122 H 0.3556 -0.1861 0.4457 0.033 Uiso 1 calc . . R .
C128 C 0.4610(2) -0.2660(2) 0.42801(16) 0.0267(11) Uani 1 d . . . .
H128 H 0.4745 -0.3144 0.4227 0.032 Uiso 1 calc . . R .
C129 C 0.5571(2) 0.5935(3) 0.72868(17) 0.0394(13) Uani 1 d . . . .
H129 H 0.5482 0.6239 0.7501 0.047 Uiso 1 calc . . R .
O136 O 0.66905(15) 1.40254(17) 0.79764(13) 0.0382(9) Uani 1 d . . . .
C140 C 0.56291(19) -0.0521(2) 0.44143(14) 0.0179(9) Uani 1 d . . . .
H140 H 0.5821 -0.0990 0.4421 0.021 Uiso 1 calc . . R .
C143 C 0.4251(2) 0.5635(3) 0.58746(16) 0.0287(11) Uani 1 d . . . .
H143 H 0.4155 0.5921 0.6091 0.034 Uiso 1 calc . . R .
C150 C 0.56083(19) 0.0879(2) 0.44287(14) 0.0177(9) Uani 1 d . . . .
H150 H 0.5785 0.1364 0.4444 0.021 Uiso 1 calc . . R .
C154 C 0.57619(19) 0.9301(2) 0.80271(15) 0.0206(10) Uani 1 d . . . .
H154 H 0.5859 0.9781 0.7935 0.025 Uiso 1 calc . . R .
C161 C 0.31169(19) 1.1216(2) 0.79204(14) 0.0213(10) Uani 1 d . . . .
H161 H 0.3206 1.1618 0.7755 0.026 Uiso 1 calc . . R .
C163 C 0.5248(2) 0.5408(2) 0.65026(15) 0.0231(10) Uani 1 d . . . .
C166 C 0.6097(2) 0.8638(2) 0.80417(15) 0.0260(11) Uani 1 d . . . .
H166 H 0.6410 0.8681 0.7953 0.031 Uiso 1 calc . . R .
C171 C 0.25767(19) 1.1192(2) 0.79362(15) 0.0213(10) Uani 1 d . . . .
H171 H 0.2307 1.1578 0.7776 0.026 Uiso 1 calc . . R .
C176 C 0.4860(2) 0.2302(2) 0.43258(16) 0.0266(11) Uani 1 d . . . .
H176 H 0.5210 0.2378 0.4296 0.032 Uiso 1 calc . . R .
C180 C 0.59079(18) 0.0191(2) 0.44355(14) 0.0172(9) Uani 1 d . . . .
C182 C 0.39888(19) 0.2852(2) 0.43620(14) 0.0203(10) Uani 1 d . . . .
C184 C 0.6350(2) 0.7223(2) 0.82241(16) 0.0257(11) Uani 1 d . . . .
C194 C 0.5817(2) 0.5114(3) 0.66499(17) 0.0439(14) Uani 1 d . . . .
H194 H 0.5924 0.4833 0.6437 0.053 Uiso 1 calc . . R .
C195 C 0.5062(2) 1.2803(2) 0.81388(15) 0.0252(10) Uani 1 d . . . .
H195 H 0.4701 1.2867 0.8152 0.030 Uiso 1 calc . . R .
C202 C 0.5924(2) 1.3383(2) 0.81058(15) 0.0217(10) Uani 1 d . . . .
C206 C 0.65070(18) 0.0214(2) 0.44504(14) 0.0169(9) Uani 1 d . . . .
C209 C 0.4470(2) 0.4788(2) 0.52236(15) 0.0244(10) Uani 1 d . . . .
H209 H 0.4545 0.4480 0.5004 0.029 Uiso 1 calc . . R .
C211 C 0.6678(2) 0.0808(2) 0.42237(15) 0.0231(10) Uani 1 d . . . .
H211 H 0.6425 0.1216 0.4074 0.028 Uiso 1 calc . . R .
C215 C 0.35317(19) 1.0643(2) 0.81499(14) 0.0190(10) Uani 1 d . . . .
C217 C 0.6127(2) 1.2640(2) 0.80740(17) 0.0300(11) Uani 1 d . . . .
H217 H 0.6480 1.2579 0.8046 0.036 Uiso 1 calc . . R .
N220 N 0.39527(16) 0.51298(19) 0.50800(12) 0.0206(8) Uani 1 d . . . .
C222 C 0.49479(19) 1.1328(2) 0.81245(14) 0.0167(9) Uani 1 d . . . .
C233 C 0.46900(19) 0.1547(2) 0.43867(14) 0.0185(9) Uani 1 d . . . .
C245 C 0.3850(2) 0.5547(3) 0.54085(16) 0.0298(11) Uani 1 d . . . .
H245 H 0.3490 0.5789 0.5319 0.036 Uiso 1 calc . . R .
C248 C 0.5155(2) 0.8522(2) 0.82798(16) 0.0226(10) Uani 1 d . . . .
H248 H 0.4831 0.8478 0.8353 0.027 Uiso 1 calc . . R .
C250 C 0.5803(2) 1.1986(2) 0.80834(16) 0.0261(11) Uani 1 d . . . .
H250 H 0.5946 1.1490 0.8066 0.031 Uiso 1 calc . . R .
C251 C 0.3368(2) 1.0071(2) 0.83944(16) 0.0251(11) Uani 1 d . . . .
H251 H 0.3629 0.9677 0.8556 0.030 Uiso 1 calc . . R .
C254 C 0.4921(2) -0.1993(2) 0.42872(16) 0.0264(11) Uani 1 d . . . .
H254 H 0.5264 -0.2031 0.4242 0.032 Uiso 1 calc . . R .
C259 C 0.52731(19) 1.2049(2) 0.81187(14) 0.0188(9) Uani 1 d . . . .
C272 C 0.7226(2) 0.0789(2) 0.42222(16) 0.0256(11) Uani 1 d . . . .
H272 H 0.7332 0.1196 0.4071 0.031 Uiso 1 calc . . R .
C276 C 0.50432(19) 0.0835(2) 0.43991(14) 0.0164(9) Uani 1 d . . . .
C278 C 0.50590(19) -0.0526(2) 0.43821(13) 0.0154(9) Uani 1 d . . . .
C280 C 0.52968(19) 0.9253(2) 0.81463(14) 0.0170(9) Uani 1 d . . . .
C282 C 0.44023(19) 0.9949(2) 0.81460(14) 0.0175(9) Uani 1 d . . . .
H282 H 0.4230 0.9471 0.8156 0.021 Uiso 1 calc . . R .
C287 C 0.4211(2) -0.1229(2) 0.44273(16) 0.0242(10) Uani 1 d . . . .
H287 H 0.4072 -0.0749 0.4479 0.029 Uiso 1 calc . . R .
C289 C 0.6218(2) 0.5243(3) 0.71110(16) 0.0385(13) Uani 1 d . . . .
H289 H 0.6589 0.5033 0.7201 0.046 Uiso 1 calc . . R .
C293 C 0.3748(2) -0.3345(2) 0.43532(16) 0.0270(11) Uani 1 d . . . .
C295 C 0.2823(2) 1.0080(2) 0.84007(15) 0.0236(10) Uani 1 d . . . .
H295 H 0.2725 0.9691 0.8568 0.028 Uiso 1 calc . . R .
C300 C 0.2562(3) 0.4670(4) 0.3231(2) 0.0605(18) Uani 1 d . . D .
H30A H 0.2842 0.4301 0.3205 0.073 Uiso 1 calc . . R .
H30B H 0.2359 0.4907 0.2919 0.073 Uiso 1 calc . . R .
C302 C 0.6917(2) -0.0342(2) 0.46860(15) 0.0272(11) Uani 1 d . . . .
H302 H 0.6835 -0.0726 0.4865 0.033 Uiso 1 calc . . R .
C307 C 0.49469(19) 0.9970(2) 0.81375(14) 0.0168(9) Uani 1 d . . . .
C314 C 0.3618(2) 0.3533(2) 0.43452(15) 0.0238(10) Uani 1 d . . . .
C317 C 0.47244(18) -0.1254(2) 0.43620(14) 0.0153(9) Uani 1 d . . . .
C322 C 0.7454(2) -0.0333(2) 0.46577(15) 0.0246(10) Uani 1 d . . . .
H322 H 0.7717 -0.0731 0.4808 0.030 Uiso 1 calc . . R .
C330 C 0.6282(2) 1.4080(2) 0.81050(15) 0.0243(10) Uani 1 d . . . .
C333 C 0.2151(3) 0.4251(4) 0.3357(2) 0.069(2) Uani 1 d . . . .
H33A H 0.2004 0.3811 0.3147 0.103 Uiso 1 calc . . GR .
H33B H 0.1835 0.4592 0.3328 0.103 Uiso 1 calc . . GR .
H33C H 0.2337 0.4069 0.3680 0.103 Uiso 1 calc . . GR .
C6 C 0.7387(3) 0.6912(5) 0.9400(3) 0.107(3) Uani 1 d . . . U
H6A H 0.7410 0.7309 0.9186 0.161 Uiso 1 calc . . GR .
H6B H 0.7658 0.7028 0.9718 0.161 Uiso 1 calc . . GR .
H6C H 0.7000 0.6898 0.9389 0.161 Uiso 1 calc . . GR .
C12 C 0.7540(4) 0.6086(5) 0.9243(4) 0.138(4) Uani 1 d . . D U
H12A H 0.7752 0.6178 0.9044 0.165 Uiso 1 calc . . R .
H12B H 0.7801 0.5817 0.9527 0.165 Uiso 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 O28 1.983(3) . ?
Zn2 O34 2.028(3) . ?
Zn2 O39 2.170(3) . ?
Zn2 N94 2.092(3) . ?
Zn2 N220 2.181(4) . ?
Zn6 O11 2.013(3) . ?
Zn6 O32 1.991(3) . ?
Zn6 O37 2.204(3) . ?
Zn6 N57 2.069(3) . ?
Zn6 N115 2.197(3) . ?
O11 C184 1.268(5) . ?
O13 C184 1.237(5) . ?
O17 C293 1.229(5) . ?
O28 C314 1.277(5) . ?
O32 C330 1.289(5) 1_545 ?
O34 C293 1.275(5) 1_565 ?
O37 C12 1.422(9) . ?
O39 C300 1.419(6) . ?
C42 C89 1.371(5) . ?
C42 C182 1.386(5) . ?
C45 C53 1.392(5) . ?
C45 C209 1.383(6) . ?
C48 C109 1.394(6) . ?
C48 C248 1.378(6) . ?
C53 C143 1.396(6) . ?
C53 C163 1.468(6) . ?
N57 C171 1.323(5) 3_545 ?
N57 C295 1.362(5) 3_545 ?
C68 C119 1.390(5) . ?
C68 C222 1.405(6) . ?
O76 C314 1.249(5) . ?
N77 C276 1.340(5) . ?
N77 C278 1.349(5) . ?
C83 C122 1.380(6) . ?
C83 C128 1.381(6) . ?
C83 C293 1.517(6) . ?
C87 C129 1.373(7) . ?
C87 C163 1.371(6) . ?
C89 C233 1.407(6) . ?
C92 C195 1.392(6) . ?
C92 C202 1.378(6) . ?
N94 C272 1.333(5) 3_455 ?
N94 C322 1.339(5) 3_455 ?
C95 C176 1.382(6) . ?
C95 C182 1.396(6) . ?
N103 C222 1.336(5) . ?
N103 C307 1.351(5) . ?
C109 C166 1.385(5) . ?
C109 C184 1.503(6) . ?
N115 C129 1.316(6) . ?
N115 C289 1.338(5) . ?
C119 C215 1.469(6) . ?
C119 C282 1.400(5) . ?
C122 C287 1.371(6) . ?
C128 C254 1.376(6) . ?
O136 C330 1.241(5) . ?
C140 C180 1.390(5) . ?
C140 C278 1.396(6) . ?
C143 C245 1.385(6) . ?
C150 C180 1.390(5) . ?
C150 C276 1.388(6) . ?
C154 C166 1.400(6) . ?
C154 C280 1.360(6) . ?
C161 C171 1.378(6) . ?
C161 C215 1.395(6) . ?
C163 C194 1.408(6) . ?
C171 N57 1.322(5) 3_455 ?
C176 C233 1.394(5) . ?
C180 C206 1.488(6) . ?
C182 C314 1.477(6) . ?
C194 C289 1.383(7) . ?
C195 C259 1.400(5) . ?
C202 C217 1.383(6) . ?
C202 C330 1.493(6) . ?
C206 C211 1.391(5) . ?
C206 C302 1.372(6) . ?
C209 N220 1.328(5) . ?
C211 C272 1.378(6) . ?
C215 C251 1.389(5) . ?
C217 C250 1.389(6) . ?
N220 C245 1.339(5) . ?
C222 C259 1.481(5) . ?
C233 C276 1.495(5) . ?
C248 C280 1.402(5) . ?
C250 C259 1.382(6) . ?
C251 C295 1.377(6) . ?
C254 C317 1.405(5) . ?
C272 N94 1.333(5) 3_545 ?
C278 C317 1.487(5) . ?
C280 C307 1.500(5) . ?
C282 C307 1.379(6) . ?
C287 C317 1.383(6) . ?
C293 O34 1.275(5) 1_545 ?
C295 N57 1.362(5) 3_455 ?
C300 C333 1.433(8) . ?
C302 C322 1.386(6) . ?
C322 N94 1.339(5) 3_545 ?
C330 O32 1.289(5) 1_565 ?
C6 C12 1.585(10) . ?

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
O28 Zn2 O34 102.34(12) . . ?
O28 Zn2 O39 89.93(12) . . ?
O28 Zn2 N94 125.03(12) . . ?
O28 Zn2 N220 90.68(12) . . ?
O34 Zn2 O39 86.03(12) . . ?
O34 Zn2 N94 132.18(12) . . ?
O34 Zn2 N220 89.84(13) . . ?
O39 Zn2 N220 175.86(12) . . ?
N94 Zn2 O39 87.79(13) . . ?
N94 Zn2 N220 95.20(13) . . ?
O11 Zn6 O37 88.19(11) . . ?
O11 Zn6 N57 128.39(12) . . ?
O11 Zn6 N115 90.63(12) . . ?
O32 Zn6 O11 102.60(12) . . ?
O32 Zn6 O37 86.25(12) . . ?
O32 Zn6 N57 128.57(12) . . ?
O32 Zn6 N115 88.61(12) . . ?
N57 Zn6 O37 88.84(13) . . ?
N57 Zn6 N115 96.22(13) . . ?
N115 Zn6 O37 174.35(13) . . ?
C184 O11 Zn6 114.5(3) . . ?
C314 O28 Zn2 119.7(3) . . ?
C330 O32 Zn6 113.8(3) 1_545 . ?
C293 O34 Zn2 106.6(3) 1_565 . ?
C12 O37 Zn6 120.3(5) . . ?
C300 O39 Zn2 129.1(3) . . ?
C89 C42 C182 122.2(4) . . ?
C209 C45 C53 119.1(4) . . ?
C248 C48 C109 120.2(4) . . ?
C45 C53 C143 116.6(4) . . ?
C45 C53 C163 122.0(4) . . ?
C143 C53 C163 121.4(4) . . ?
C171 N57 Zn6 122.1(3) 3_545 . ?
C171 N57 C295 118.0(4) 3_545 3_545 ?
C295 N57 Zn6 119.9(3) 3_545 . ?
C119 C68 C222 119.6(4) . . ?
C276 N77 C278 119.6(4) . . ?
C122 C83 C128 118.3(4) . . ?
C122 C83 C293 118.8(4) . . ?
C128 C83 C293 122.9(4) . . ?
C163 C87 C129 120.3(5) . . ?
C42 C89 C233 120.3(4) . . ?
C202 C92 C195 121.7(4) . . ?
C272 N94 Zn2 120.7(3) 3_455 . ?
C272 N94 C322 116.3(4) 3_455 3_455 ?
C322 N94 Zn2 122.8(3) 3_455 . ?
C176 C95 C182 121.6(4) . . ?
C222 N103 C307 119.2(4) . . ?
C48 C109 C184 121.4(3) . . ?
C166 C109 C48 118.6(4) . . ?
C166 C109 C184 120.0(4) . . ?
C129 N115 Zn6 117.0(3) . . ?
C129 N115 C289 115.5(4) . . ?
C289 N115 Zn6 125.5(3) . . ?
C68 C119 C215 121.6(3) . . ?
C68 C119 C282 117.8(4) . . ?
C282 C119 C215 120.6(3) . . ?
C287 C122 C83 121.1(4) . . ?
C254 C128 C83 121.0(4) . . ?
N115 C129 C87 125.2(4) . . ?
C180 C140 C278 119.5(3) . . ?
C245 C143 C53 119.8(4) . . ?
C276 C150 C180 119.3(3) . . ?
C280 C154 C166 120.9(4) . . ?
C171 C161 C215 120.5(4) . . ?
C87 C163 C53 121.8(4) . . ?
C87 C163 C194 115.4(4) . . ?
C194 C163 C53 122.8(4) . . ?
C109 C166 C154 120.6(4) . . ?
N57 C171 C161 122.8(4) 3_455 . ?
C95 C176 C233 120.6(4) . . ?
C140 C180 C206 120.6(3) . . ?
C150 C180 C140 118.5(4) . . ?
C150 C180 C206 120.9(3) . . ?
C42 C182 C95 117.2(4) . . ?
C42 C182 C314 121.2(4) . . ?
C95 C182 C314 121.6(4) . . ?
O11 C184 C109 117.4(4) . . ?
O13 C184 O11 122.7(4) . . ?
O13 C184 C109 119.9(4) . . ?
C289 C194 C163 120.0(4) . . ?
C92 C195 C259 119.7(4) . . ?
C92 C202 C217 118.7(4) . . ?
C92 C202 C330 122.0(4) . . ?
C217 C202 C330 119.3(4) . . ?
C211 C206 C180 121.1(4) . . ?
C302 C206 C180 122.3(4) . . ?
C302 C206 C211 116.6(4) . . ?
N220 C209 C45 124.6(4) . . ?
C272 C211 C206 119.6(4) . . ?
C161 C215 C119 121.9(4) . . ?
C251 C215 C119 121.9(4) . . ?
C251 C215 C161 116.2(4) . . ?
C202 C217 C250 119.9(4) . . ?
C209 N220 Zn2 119.9(3) . . ?
C209 N220 C245 116.3(4) . . ?
C245 N220 Zn2 122.9(3) . . ?
C68 C222 C259 122.4(3) . . ?
N103 C222 C68 121.6(3) . . ?
N103 C222 C259 116.0(4) . . ?
C89 C233 C276 119.1(3) . . ?
C176 C233 C89 118.0(4) . . ?
C176 C233 C276 122.9(4) . . ?
N220 C245 C143 123.4(4) . . ?
C48 C248 C280 121.1(4) . . ?
C259 C250 C217 122.0(4) . . ?
C295 C251 C215 120.7(4) . . ?
C128 C254 C317 120.7(4) . . ?
C195 C259 C222 122.8(4) . . ?
C250 C259 C195 117.9(4) . . ?
C250 C259 C222 119.3(3) . . ?
N94 C272 C211 123.9(4) 3_545 . ?
N77 C276 C150 122.0(3) . . ?
N77 C276 C233 115.4(4) . . ?
C150 C276 C233 122.6(3) . . ?
N77 C278 C140 121.2(3) . . ?
N77 C278 C317 115.1(4) . . ?
C140 C278 C317 123.7(3) . . ?
C154 C280 C248 118.6(4) . . ?
C154 C280 C307 120.4(3) . . ?
C248 C280 C307 121.0(4) . . ?
C307 C282 C119 119.6(4) . . ?
C122 C287 C317 121.5(4) . . ?
N115 C289 C194 123.5(5) . . ?
O17 C293 O34 122.7(4) . 1_545 ?
O17 C293 C83 120.3(4) . . ?
O34 C293 C83 117.0(4) 1_545 . ?
N57 C295 C251 121.8(4) 3_455 . ?
O39 C300 C333 113.7(5) . . ?
C206 C302 C322 120.3(4) . . ?
N103 C307 C280 114.0(4) . . ?
N103 C307 C282 122.2(3) . . ?
C282 C307 C280 123.8(3) . . ?
O28 C314 C182 118.0(4) . . ?
O76 C314 O28 123.5(4) . . ?
O76 C314 C182 118.5(4) . . ?
C254 C317 C278 121.8(4) . . ?
C287 C317 C254 117.4(4) . . ?
C287 C317 C278 120.9(3) . . ?
N94 C322 C302 123.1(4) 3_545 . ?
O32 C330 C202 116.4(4) 1_565 . ?
O136 C330 O32 122.4(4) . 1_565 ?
O136 C330 C202 121.1(4) . . ?
O37 C12 C6 117.6(7) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_platon_squeeze_details          
;
;
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 0.750 0.250 0.000 602 132 ' '
2 0.250 0.250 0.500 602 133 ' '
3 0.371 0.246 0.044 21 5 ' '
4 0.629 0.246 0.456 21 5 ' '
5 0.871 0.254 0.544 21 5 ' '
6 0.129 0.254 0.956 21 5 ' '
7 0.250 0.750 0.000 602 132 ' '
8 0.750 0.750 0.500 602 133 ' '
9 0.871 0.746 0.044 21 5 ' '
10 0.129 0.746 0.456 21 5 ' '
11 0.371 0.754 0.544 21 5 ' '
12 0.629 0.754 0.956 21 5 ' '
