# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2014

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_s2011081011_4_0m
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 2/c'
_symmetry_Int_Tables_number      13
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y,1/2-z
3 -x,-y,-z
4 x,-y,1/2+z
_cell_length_a                   11.4377(5)
_cell_length_b                   10.9909(4)
_cell_length_c                   23.6256(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 101.327(2)
_cell_angle_gamma                90.00
_cell_volume                     2912.14
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C 0.4116(6) 0.7858(6) 0.0475(3)
C2 C 0.4594(6) 0.8954(6) 0.0231(3)
C3 C 0.5177(7) 0.8871(6) -0.0221(3)
H3 H 0.5295 0.8112 -0.0375
C4 C 0.4412(6) 1.0108(7) 0.0448(3)
H4 H 0.4006 1.0182 0.0751
C5 C 0.1649(6) 0.6622(5) 0.1722(3)
C6 C 0.0797(6) 0.6723(5) 0.2120(3)
C7 C 0.1217(6) 0.6755(6) 0.2717(3)
H7 H 0.2032 0.6797 0.2866
C8 C -0.0418(6) 0.6726(6) 0.1913(3)
H8 H -0.0706 0.6708 0.1517
C9 C 0.5430(6) 0.5238(6) 0.1826(3)
H9 H 0.5460 0.6080 0.1864
C10 C 0.6311(6) 0.4571(6) 0.2166(3)
H10 H 0.6915 0.4957 0.2425
C11 C 0.6287(6) 0.3302(6) 0.2118(3)
C12 C 0.5345(6) 0.2787(6) 0.1726(3)
H12 H 0.5285 0.1948 0.1679
C13 C 0.4506(6) 0.3549(6) 0.1411(3)
H13 H 0.3876 0.3191 0.1156
C14 C 0.7970(6) 0.2861(6) 0.2912(3)
C15 C 0.8895(6) 0.1921(6) 0.3155(3)
C16 C 0.8555(7) 0.0725(7) 0.3153(4)
H16 H 0.7794 0.0493 0.2968
C17 C 0.9365(7) -0.0151(7) 0.3434(4)
H17 H 0.9122 -0.0959 0.3433
C18 C 1.0480(6) 0.0139(6) 0.3705(3)
C19 C 1.0858(6) 0.1384(6) 0.3708(3)
C20 C 1.1999(6) 0.1752(6) 0.4016(3)
H20 H 1.2523 0.1170 0.4206
C21 C 1.2334(7) 0.2935(7) 0.4038(3)
H21 H 1.3068 0.3166 0.4256
C22 C 1.1571(7) 0.3814(7) 0.3730(4)
H22 H 1.1824 0.4617 0.3727
C23 C 1.0460(6) 0.3501(6) 0.3434(3)
H23 H 0.9961 0.4094 0.3236
C24 C 1.0066(6) 0.2281(6) 0.3430(3)
C25 C 1.1300(7) -0.0834(6) 0.3990(3)
C26 C 1.1349(6) -0.2550(5) 0.4673(3)
C27 C 1.2427(6) -0.3066(6) 0.4614(3)
H27 H 1.2868 -0.2744 0.4359
C28 C 1.2826(6) -0.4085(6) 0.4952(3)
H28 H 1.3543 -0.4440 0.4911
C29 C 1.0732(6) -0.3067(6) 0.5059(3)
H29 H 1.0003 -0.2746 0.5103
C30 C 1.1204(6) -0.4065(6) 0.5380(3)
H30 H 1.0785 -0.4396 0.5643
Cd1 Cd 0.30754(4) 0.59974(4) 0.097886(19)
N1 N 0.4527(5) 0.4757(5) 0.1442(2)
N2 N 0.7164(5) 0.2540(5) 0.2431(2)
N3 N 1.0851(5) -0.1530(5) 0.4365(2)
H2M H 0.7128 0.1858 0.2317
H1M H 1.0128 -0.1291 0.4474
N4 N 1.2241(5) -0.4574(5) 0.5327(2)
O1 O 0.3337(5) 0.7980(5) 0.0772(3)
O2 O 0.4452(5) 0.6824(5) 0.0362(3)
O3 O 0.2757(5) 0.6701(4) 0.1912(2)
O4 O 0.1236(5) 0.6401(5) 0.1195(2)
O5 O 0.7921(5) 0.3838(5) 0.3140(3)
O6 O 1.2297(6) -0.0988(5) 0.3880(3)
C1 C -0.4116 0.7858 0.4525
C2 C -0.4594 0.8954 0.4769
C3 C -0.5177 0.8871 0.5221
H3 H -0.5295 0.8112 0.5375
C4 C -0.4412 1.0108 0.4552
H4 H -0.4006 1.0182 0.4249
C5 C -0.1649 0.6622 0.3278
C6 C -0.0797 0.6723 0.288
C7 C -0.1217 0.6755 0.2283
H7 H -0.2032 0.6797 0.2134
C8 C 0.0418 0.6726 0.3087
H8 H 0.0706 0.6708 0.3483
C9 C -0.543 0.5238 0.3174
H9 H -0.546 0.608 0.3136
C10 C -0.6311 0.4571 0.2834
H10 H -0.6915 0.4957 0.2575
C11 C -0.6287 0.3302 0.2882
C12 C -0.5345 0.2787 0.3274
H12 H -0.5285 0.1948 0.3321
C13 C -0.4506 0.3549 0.3589
H13 H -0.3876 0.3191 0.3844
C14 C -0.797 0.2861 0.2088
C15 C -0.8895 0.1921 0.1845
C16 C -0.8555 0.0725 0.1847
H16 H -0.7794 0.0493 0.2032
C17 C -0.9365 -0.0151 0.1566
H17 H -0.9122 -0.0959 0.1567
C18 C -1.048 0.0139 0.1295
C19 C -1.0858 0.1384 0.1292
C20 C -1.1999 0.1752 0.0984
H20 H -1.2523 0.117 0.0794
C21 C -1.2334 0.2935 0.0962
H21 H -1.3068 0.3166 0.0744
C22 C -1.1571 0.3814 0.127
H22 H -1.1824 0.4617 0.1273
C23 C -1.046 0.3501 0.1566
H23 H -0.9961 0.4094 0.1764
C24 C -1.0066 0.2281 0.157
C25 C -1.13 -0.0834 0.101
C26 C -1.1349 -0.255 0.0327
C27 C -1.2427 -0.3066 0.0386
H27 H -1.2868 -0.2744 0.0641
C28 C -1.2826 -0.4085 0.0048
H28 H -1.3543 -0.444 0.0089
C29 C -1.0732 -0.3067 -0.0059
H29 H -1.0003 -0.2746 -0.0103
C30 C -1.1204 -0.4065 -0.038
H30 H -1.0785 -0.4396 -0.0643
Cd1 Cd -0.30754 0.59974 0.402114
N1 N -0.4527 0.4757 0.3558
N2 N -0.7164 0.254 0.2569
N3 N -1.0851 -0.153 0.0635
H2M H -0.7128 0.1858 0.2683
H1M H -1.0128 -0.1291 0.0526
N4 N -1.2241 -0.4574 -0.0327
O1 O -0.3337 0.798 0.4228
O2 O -0.4452 0.6824 0.4638
O3 O -0.2757 0.6701 0.3088
O4 O -0.1236 0.6401 0.3805
O5 O -0.7921 0.3838 0.186
O6 O -1.2297 -0.0988 0.112
C3 C 0.4823 1.1129 0.0221
C3 C -0.4823 1.1129 0.4779
C4 C 0.5588 0.9892 -0.0448
C4 C -0.5588 0.9892 0.5448
Cd1 Cd -1.30754 -0.59974 -0.097886
Cd1 Cd 1.30754 -0.59974 0.597886
N4 N -0.2241 0.4574 0.4673
N4 N 0.2241 0.4574 0.0327

#END
_database_code_depnum_ccdc_archive 'CCDC 982327'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_s2011100928_4_0m

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C120 H80 Cd4 N16 O28.50'
_chemical_formula_weight         2651.60

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                   10.7918(4)
_cell_length_b                   22.0438(9)
_cell_length_c                   29.3454(11)
_cell_angle_alpha                78.661(2)
_cell_angle_beta                 81.342(2)
_cell_angle_gamma                83.766(3)
_cell_volume                     6744.3(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9991
_cell_measurement_theta_min      2.18
_cell_measurement_theta_max      21.91

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.17
_exptl_crystal_density_meas      0
_exptl_crystal_density_diffrn    1.306
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2664
_exptl_absorpt_coefficient_mu    0.694
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  0.8189
_exptl_absorpt_correction_T_max  0.8912
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            168910
_diffrn_reflns_av_R_equivalents  0.0797
_diffrn_reflns_av_sigmaI/netI    0.0582
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         0.95
_diffrn_reflns_theta_max         25.00
_reflns_number_total             23733
_reflns_number_gt                17394
_reflns_threshold_expression     >2sigma(I)

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

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0761P)²+11.2309P] 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         23733
_refine_ls_number_parameters     1522
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.0778
_refine_ls_R_factor_gt           0.0548
_refine_ls_wR_factor_ref         0.1537
_refine_ls_wR_factor_gt          0.1464
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_restrained_S_all      1.058
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.0530(5) 1.0108(2) 0.31003(18) 0.0364(13) Uani 1 1 d . . .
C2 C 1.0494(6) 0.5773(2) 0.84133(18) 0.0371(14) Uani 1 1 d . . .
C3 C 1.1729(5) 0.3925(3) 0.72267(16) 0.0322(12) Uani 1 1 d . . .
C4 C 1.8096(6) 0.1943(3) 0.4560(2) 0.0464(15) Uani 1 1 d . . .
C5 C 0.7624(5) 0.7993(3) -0.23219(18) 0.0365(13) Uani 1 1 d . . .
C6 C 1.0819(5) 0.5306(2) 0.81007(18) 0.0321(12) Uani 1 1 d . . .
C7 C 1.7602(5) 0.2856(2) 0.26248(17) 0.0306(12) Uani 1 1 d . . .
C8 C 0.4041(5) 0.6307(2) 0.30579(17) 0.0317(12) Uani 1 1 d . . .
C9 C 1.4199(6) 0.2599(3) 0.60027(18) 0.0406(14) Uani 1 1 d . . .
C10 C 0.0842(5) 0.9170(2) 0.25650(17) 0.0340(12) Uani 1 1 d . . .
C11 C 0.1011(5) 0.8653(3) 0.22880(16) 0.0357(13) Uani 1 1 d . . .
C12 C -0.3820(5) 1.0308(3) -0.12122(17) 0.0384(14) Uani 1 1 d . . .
C13 C -0.5231(5) 1.1544(2) -0.21048(18) 0.0336(12) Uani 1 1 d . . .
C14 C 1.5637(5) 0.3347(2) 0.23259(16) 0.0240(11) Uani 1 1 d . . .
C15 C 0.4793(6) 0.7290(3) 0.07164(18) 0.0426(15) Uani 1 1 d . . .
C16 C 0.4628(5) 0.6516(3) 0.26102(18) 0.0381(13) Uani 1 1 d . . .
H16 H 0.5476 0.6403 0.2528 0.046 Uiso 1 1 calc R . .
C17 C 1.7133(6) 0.2120(3) 0.49419(19) 0.0460(15) Uani 1 1 d . . .
C18 C 1.4831(6) 0.3928(3) 0.1105(2) 0.0503(16) Uani 1 1 d . . .
H18 H 1.4920 0.3783 0.0824 0.060 Uiso 1 1 calc R . .
C19 C 0.2056(6) 1.0229(3) -0.47522(19) 0.0461(15) Uani 1 1 d . . .
C20 C 0.6720(6) 0.7061(3) 0.00125(19) 0.0461(16) Uani 1 1 d . . .
C21 C 0.7781(6) 0.6932(3) -0.03642(19) 0.0413(15) Uani 1 1 d . . .
C22 C -0.7121(6) 1.2103(3) -0.2326(2) 0.0481(16) Uani 1 1 d . . .
H22 H -0.7982 1.2190 -0.2251 0.058 Uiso 1 1 calc R . .
C23 C 1.5277(6) 0.2430(3) 0.56380(18) 0.0397(14) Uani 1 1 d . . .
C24 C 1.1409(6) 0.4409(3) 0.75178(19) 0.0398(14) Uani 1 1 d . . .
C25 C 0.4323(5) 0.9853(3) -0.34651(19) 0.0401(13) Uani 1 1 d . . .
C26 C -0.0588(6) 0.8894(3) 0.03876(19) 0.0457(15) Uani 1 1 d . . .
C27 C 0.3947(6) 0.6894(2) 0.22859(18) 0.0374(13) Uani 1 1 d . . .
H27 H 0.4366 0.7030 0.1988 0.045 Uiso 1 1 calc R . .
C28 C 0.3727(6) 0.7414(3) 0.10967(19) 0.0447(15) Uani 1 1 d . . .
C29 C 1.4510(5) 0.4346(3) 0.1961(2) 0.0394(13) Uani 1 1 d . . .
C30 C -0.4855(6) 1.0707(3) -0.14401(19) 0.0393(14) Uani 1 1 d . . .
C31 C -0.3715(6) 0.9654(3) -0.11860(17) 0.0402(14) Uani 1 1 d . . .
C32 C -0.4662(6) 1.1805(3) -0.25424(18) 0.0405(14) Uani 1 1 d . . .
H32 H -0.3810 1.1709 -0.2630 0.049 Uiso 1 1 calc R . .
C33 C 1.1911(6) 0.5234(3) 0.02979(19) 0.0392(13) Uani 1 1 d . . .
C34 C 0.5496(5) 0.5292(3) 0.40689(17) 0.0374(13) Uani 1 1 d . . .
C35 C -0.5344(6) 1.2203(3) -0.28474(19) 0.0405(14) Uani 1 1 d . . .
H35 H -0.4932 1.2372 -0.3139 0.049 Uiso 1 1 calc R . .
C36 C 1.4197(6) 0.4496(3) 0.1141(2) 0.0454(15) Uani 1 1 d . . .
C37 C 0.9524(6) 0.4114(3) 0.54757(17) 0.0378(13) Uani 1 1 d . . .
C38 C 1.1887(6) 0.5746(3) -0.04918(19) 0.0452(15) Uani 1 1 d . . .
H38 H 1.2311 0.5849 -0.0793 0.054 Uiso 1 1 calc R . .
C39 C 0.6071(5) 0.4735(3) 0.39302(18) 0.0388(13) Uani 1 1 d . . .
C40 C -0.2768(6) 0.9288(3) -0.09417(18) 0.0403(14) Uani 1 1 d . . .
C41 C 0.2168(6) 0.6862(3) 0.28038(19) 0.0465(15) Uani 1 1 d . . .
H41 H 0.1313 0.6971 0.2872 0.056 Uiso 1 1 calc R . .
C42 C 0.0282(6) 1.0796(3) -0.5045(2) 0.0523(16) Uani 1 1 d . . .
H42 H -0.0550 1.0954 -0.4987 0.063 Uiso 1 1 calc R . .
C43 C 0.4815(5) 0.9468(3) -0.30749(19) 0.0399(13) Uani 1 1 d . . .
C44 C 0.3835(6) 1.0004(2) -0.43021(19) 0.0361(13) Uani 1 1 d . . .
C45 C -0.1023(6) 0.9213(3) -0.04375(19) 0.0464(15) Uani 1 1 d . . .
C46 C 0.4451(5) 0.5664(3) 0.38308(18) 0.0388(14) Uani 1 1 d . . .
C47 C 1.2542(6) 0.5380(3) -0.0154(2) 0.0466(15) Uani 1 1 d . . .
H47 H 1.3377 0.5235 -0.0227 0.056 Uiso 1 1 calc R . .
C48 C 0.2767(6) 0.6493(3) 0.31538(19) 0.0463(15) Uani 1 1 d . . .
H48 H 0.2329 0.6370 0.3450 0.056 Uiso 1 1 calc R . .
C49 C 1.5340(6) 0.3568(3) 0.1490(2) 0.0477(15) Uani 1 1 d . . .
H49 H 1.5789 0.3190 0.1460 0.057 Uiso 1 1 calc R . .
C50 C 0.5305(5) 0.8848(3) -0.31113(18) 0.0358(13) Uani 1 1 d . . .
C51 C 0.7236(6) 0.7430(3) -0.20927(19) 0.0405(14) Uani 1 1 d . . .
H51 H 0.6535 0.7279 -0.2167 0.049 Uiso 1 1 calc R . .
C52 C 0.5741(5) 0.8402(2) -0.26996(16) 0.0296(12) Uani 1 1 d . . .
C53 C 1.7120(6) 0.2663(3) 0.5101(2) 0.0528(17) Uani 1 1 d . . .
H53 H 1.7752 0.2928 0.4979 0.063 Uiso 1 1 calc R . .
C54 C -0.1986(5) 0.9590(3) -0.07204(18) 0.0405(14) Uani 1 1 d . . .
C55 C 1.6177(6) 0.2823(3) 0.5443(2) 0.0536(17) Uani 1 1 d . . .
H55 H 1.6160 0.3202 0.5538 0.064 Uiso 1 1 calc R . .
C56 C 1.7134(7) 0.2365(3) 0.2939(2) 0.0551(18) Uani 1 1 d . . .
H56 H 1.6326 0.2258 0.2934 0.066 Uiso 1 1 calc R . .
C57 C 1.5301(7) 0.1858(3) 0.5497(2) 0.0597(19) Uani 1 1 d . . .
H57 H 1.4712 0.1576 0.5638 0.072 Uiso 1 1 calc R . .
C58 C 1.5188(5) 0.3763(2) 0.19095(18) 0.0345(12) Uani 1 1 d . . .
C59 C 0.4810(7) 0.9703(3) -0.2662(2) 0.0594(19) Uani 1 1 d . . .
H59 H 0.5133 0.9453 -0.2406 0.071 Uiso 1 1 calc R . .
C60 C 1.8836(5) 0.2977(3) 0.26476(19) 0.0431(14) Uani 1 1 d . . .
H60 H 1.9210 0.3299 0.2436 0.052 Uiso 1 1 calc R . .
C61 C 0.9524(6) 0.4322(3) 0.5885(2) 0.0502(16) Uani 1 1 d . . .
H61 H 0.8959 0.4649 0.5959 0.060 Uiso 1 1 calc R . .
C62 C -0.6501(6) 1.1718(3) -0.1996(2) 0.0478(16) Uani 1 1 d . . .
H62 H -0.6924 1.1572 -0.1701 0.057 Uiso 1 1 calc R . .
C63 C 0.5708(6) 0.7682(3) 0.0564(2) 0.0544(17) Uani 1 1 d . . .
H63 H 0.5685 0.8034 0.0697 0.065 Uiso 1 1 calc R . .
C64 C 0.9909(6) 0.4941(3) 0.8031(2) 0.0512(17) Uani 1 1 d . . .
H64 H 0.9090 0.4999 0.8178 0.061 Uiso 1 1 calc R . .
C65 C 0.8680(6) 0.4390(3) 0.4718(2) 0.0485(16) Uani 1 1 d . . .
C66 C -0.0964(6) 0.8966(3) 0.0829(2) 0.0591(19) Uani 1 1 d . . .
H66 H -0.1665 0.9235 0.0895 0.071 Uiso 1 1 calc R . .
C67 C 0.0333(5) 1.0611(2) 0.33897(17) 0.0321(12) Uani 1 1 d . . .
C68 C 0.4297(5) 0.9604(3) -0.38696(19) 0.0414(14) Uani 1 1 d . . .
C69 C 1.4030(5) 0.4719(3) 0.15676(19) 0.0394(13) Uani 1 1 d . . .
C70 C 1.0085(6) 0.5797(3) 0.0024(2) 0.0461(15) Uani 1 1 d . . .
H70 H 0.9239 0.5930 0.0085 0.055 Uiso 1 1 calc R . .
C71 C 0.1799(6) 0.9543(3) 0.2552(2) 0.0479(15) Uani 1 1 d . . .
H71 H 0.2562 0.9478 0.2367 0.057 Uiso 1 1 calc R . .
C72 C 1.0197(6) 0.4490(3) 0.7746(2) 0.0528(17) Uani 1 1 d . . .
H72 H 0.9579 0.4246 0.7710 0.063 Uiso 1 1 calc R . .
C73 C -0.4487(6) 0.9344(3) -0.1398(2) 0.0519(16) Uani 1 1 d . . .
H73 H -0.5110 0.9571 -0.1562 0.062 Uiso 1 1 calc R . .
C74 C 0.7530(6) 0.4677(3) 0.45072(19) 0.0410(14) Uani 1 1 d . . .
C75 C 1.9491(6) 0.2617(3) 0.29831(19) 0.0475(15) Uani 1 1 d . . .
H75 H 2.0307 0.2706 0.2995 0.057 Uiso 1 1 calc R . .
C76 C 0.7085(6) 0.4416(3) 0.41558(19) 0.0461(15) Uani 1 1 d . . .
C77 C 0.4747(6) 0.8991(3) -0.38891(19) 0.0461(15) Uani 1 1 d . . .
H77 H 0.4695 0.8827 -0.4153 0.055 Uiso 1 1 calc R . .
C78 C 1.3778(6) 0.4915(3) 0.0703(2) 0.0442(15) Uani 1 1 d . . .
C79 C 1.3430(6) 0.5314(3) 0.1609(3) 0.0566(17) Uani 1 1 d . . .
H79 H 1.3149 0.5570 0.1347 0.068 Uiso 1 1 calc R . .
C80 C 0.7904(6) 0.7091(3) -0.1748(2) 0.0457(15) Uani 1 1 d . . .
H80 H 0.7635 0.6707 -0.1595 0.055 Uiso 1 1 calc R . .
C81 C 0.8694(5) 0.8194(3) -0.21956(19) 0.0416(14) Uani 1 1 d . . .
H81 H 0.8996 0.8572 -0.2343 0.050 Uiso 1 1 calc R . .
C82 C 0.3853(8) 1.0687(3) -0.3013(3) 0.071(2) Uani 1 1 d . . .
H82 H 0.3536 1.1091 -0.2991 0.085 Uiso 1 1 calc R . .
C83 C 0.5791(6) 0.6663(3) 0.0158(2) 0.0516(17) Uani 1 1 d . . .
H83 H 0.5808 0.6319 0.0017 0.062 Uiso 1 1 calc R . .
C84 C 0.5906(6) 0.5519(3) 0.4416(2) 0.0486(16) Uani 1 1 d . . .
H84 H 0.5509 0.5880 0.4507 0.058 Uiso 1 1 calc R . .
C85 C 1.2289(6) 0.4785(3) 0.7565(2) 0.0584(18) Uani 1 1 d . . .
H85 H 1.3088 0.4752 0.7397 0.070 Uiso 1 1 calc R . .
C86 C 0.6680(7) 0.7573(3) 0.0217(2) 0.0545(17) Uani 1 1 d . . .
H86 H 0.7306 0.7847 0.0121 0.065 Uiso 1 1 calc R . .
C87 C 1.0369(6) 0.4044(3) 0.6188(2) 0.0514(17) Uani 1 1 d . . .
H87 H 1.0346 0.4188 0.6467 0.062 Uiso 1 1 calc R . .
C88 C 1.3717(8) 0.5147(3) 0.2415(3) 0.072(2) Uani 1 1 d . . .
H88 H 1.3609 0.5290 0.2697 0.087 Uiso 1 1 calc R . .
C89 C 0.4822(6) 0.6760(3) 0.0512(2) 0.0516(16) Uani 1 1 d . . .
H89 H 0.4206 0.6481 0.0612 0.062 Uiso 1 1 calc R . .
C90 C 0.9281(6) 0.7814(3) -0.1847(2) 0.0456(15) Uani 1 1 d . . .
H90 H 0.9993 0.7948 -0.1766 0.055 Uiso 1 1 calc R . .
C91 C 0.2673(7) 1.0332(4) -0.5206(2) 0.071(2) Uani 1 1 d . . .
H91 H 0.3499 1.0172 -0.5273 0.086 Uiso 1 1 calc R . .
C92 C 0.5605(8) 0.4457(3) 0.3600(2) 0.067(2) Uani 1 1 d . . .
H92 H 0.4913 0.4648 0.3458 0.080 Uiso 1 1 calc R . .
C93 C -0.4333(7) 0.8720(3) -0.1365(2) 0.066(2) Uani 1 1 d . . .
H93 H -0.4840 0.8528 -0.1514 0.079 Uiso 1 1 calc R . .
C94 C 1.4328(7) 0.4575(3) 0.2390(2) 0.0583(18) Uani 1 1 d . . .
H94 H 1.4627 0.4334 0.2654 0.070 Uiso 1 1 calc R . .
C95 C -0.2107(6) 1.0220(3) -0.0757(2) 0.0476(15) Uani 1 1 d . . .
H95 H -0.1589 1.0411 -0.0612 0.057 Uiso 1 1 calc R . .
C96 C 0.2041(7) 1.0676(4) -0.5554(2) 0.063(2) Uani 1 1 d . . .
H96 H 0.2460 1.0741 -0.5858 0.076 Uiso 1 1 calc R . .
C97 C -0.0323(6) 0.8644(3) 0.1191(2) 0.060(2) Uani 1 1 d . . .
H97 H -0.0622 0.8701 0.1495 0.072 Uiso 1 1 calc R . .
C98 C 0.3851(6) 1.0469(3) -0.3417(2) 0.0542(17) Uani 1 1 d . . .
H98 H 0.3531 1.0731 -0.3668 0.065 Uiso 1 1 calc R . .
C99 C -0.0295(6) 0.9276(3) 0.2843(2) 0.0454(15) Uani 1 1 d . . .
H99 H -0.0954 0.9032 0.2855 0.054 Uiso 1 1 calc R . .
C100 C 1.0677(6) 0.5440(3) 0.0385(2) 0.0483(16) Uani 1 1 d . . .
H100 H 1.0237 0.5342 0.0684 0.058 Uiso 1 1 calc R . .
C101 C -0.2645(7) 0.8634(3) -0.0918(2) 0.0519(17) Uani 1 1 d . . .
H101 H -0.2013 0.8393 -0.0766 0.062 Uiso 1 1 calc R . .
C102 C 0.1076(7) 0.8202(3) 0.0686(2) 0.064(2) Uani 1 1 d . . .
H102 H 0.1795 0.7941 0.0625 0.076 Uiso 1 1 calc R . .
C103 C -0.3018(6) 1.0583(3) -0.10165(19) 0.0426(14) Uani 1 1 d . . .
H103 H -0.3069 1.1013 -0.1053 0.051 Uiso 1 1 calc R . .
C104 C 0.5278(6) 0.8624(3) -0.35104(19) 0.0419(14) Uani 1 1 d . . .
H104 H 0.5616 0.8223 -0.3531 0.050 Uiso 1 1 calc R . .
C105 C 0.6920(6) 0.5209(3) 0.4635(2) 0.0480(16) Uani 1 1 d . . .
H105 H 0.7186 0.5367 0.4872 0.058 Uiso 1 1 calc R . .
C106 C -0.0443(6) 0.9751(3) 0.3102(2) 0.0445(15) Uani 1 1 d . . .
H106 H -0.1214 0.9828 0.3279 0.053 Uiso 1 1 calc R . .
C107 C 1.2009(6) 0.5214(3) 0.7860(2) 0.0545(17) Uani 1 1 d . . .
H107 H 1.2641 0.5448 0.7898 0.065 Uiso 1 1 calc R . .
C108 C 0.4333(8) 1.0300(3) -0.2635(3) 0.074(2) Uani 1 1 d . . .
H108 H 0.4331 1.0448 -0.2359 0.089 Uiso 1 1 calc R . .
C109 C 1.6232(7) 0.1722(3) 0.5139(2) 0.0578(19) Uani 1 1 d . . .
H109 H 1.6240 0.1352 0.5032 0.069 Uiso 1 1 calc R . .
C110 C 0.7628(7) 0.3853(3) 0.4029(2) 0.063(2) Uani 1 1 d . . .
H110 H 0.8319 0.3650 0.4166 0.076 Uiso 1 1 calc R . .
C111 C 1.0407(7) 0.3638(4) 0.5381(2) 0.069(2) Uani 1 1 d . . .
H111 H 1.0466 0.3491 0.5101 0.083 Uiso 1 1 calc R . .
C112 C 0.6150(9) 0.3925(4) 0.3492(3) 0.087(3) Uani 1 1 d . . .
H112 H 0.5855 0.3760 0.3264 0.104 Uiso 1 1 calc R . .
C113 C 1.1195(7) 0.3386(4) 0.5706(2) 0.070(2) Uani 1 1 d . . .
H113 H 1.1756 0.3053 0.5641 0.084 Uiso 1 1 calc R . .
C114 C 0.0491(7) 0.8495(3) 0.0309(2) 0.064(2) Uani 1 1 d . . .
H114 H 0.0805 0.8430 0.0008 0.077 Uiso 1 1 calc R . .
C115 C 0.7159(9) 0.3603(4) 0.3712(3) 0.083(3) Uani 1 1 d . . .
H115 H 0.7502 0.3222 0.3641 0.099 Uiso 1 1 calc R . .
C116 C -0.3439(7) 0.8360(3) -0.1115(2) 0.0609(19) Uani 1 1 d . . .
H116 H -0.3383 0.7930 -0.1083 0.073 Uiso 1 1 calc R . .
C117 C 1.3256(7) 0.5516(3) 0.2028(3) 0.0626(19) Uani 1 1 d . . .
H117 H 1.2830 0.5901 0.2053 0.075 Uiso 1 1 calc R . .
C118 C 0.0848(6) 1.0447(3) -0.4677(2) 0.0540(17) Uani 1 1 d . . .
H118 H 0.0396 1.0364 -0.4379 0.065 Uiso 1 1 calc R . .
C119 C 0.1639(6) 1.0011(3) 0.2811(2) 0.0497(16) Uani 1 1 d . . .
H119 H 0.2285 1.0266 0.2790 0.060 Uiso 1 1 calc R . .
C120 C 1.7857(6) 0.2031(3) 0.3261(2) 0.0489(16) Uani 1 1 d . . .
H120 H 1.7515 0.1700 0.3472 0.059 Uiso 1 1 calc R . .
Cd1 Cd 0.17592(4) 0.770008(17) 0.175223(12) 0.03195(11) Uani 1 1 d . . .
Cd2 Cd 0.97750(4) 0.663856(17) -0.099814(12) 0.03128(11) Uani 1 1 d . . .
Cd3 Cd 1.99757(4) 0.155787(17) 0.390612(12) 0.03133(11) Uani 1 1 d . . .
Cd4 Cd 1.23723(4) 0.299983(17) 0.666767(12) 0.03141(11) Uani 1 1 d . . .
N1 N 0.0709(4) 0.8255(2) 0.11236(15) 0.0410(12) Uani 1 1 d . . .
N2 N -0.1274(5) 0.9223(2) 0.00327(15) 0.0467(13) Uani 1 1 d D . .
H2M H -0.1803 0.9568 0.0053 0.056 Uiso 1 1 d RD . .
N3 N -0.4495(4) 1.11299(19) -0.18063(13) 0.0318(10) Uani 1 1 d D . .
H3M H -0.3672 1.1154 -0.1897 0.038 Uiso 1 1 d RD . .
N4 N -0.6582(4) 1.2364(2) -0.27489(14) 0.0340(10) Uani 1 1 d . . .
N5 N 0.8907(4) 0.7279(2) -0.16222(14) 0.0364(11) Uani 1 1 d . . .
N6 N 0.7021(4) 0.8372(2) -0.26849(14) 0.0344(10) Uani 1 1 d D . .
H6M H 0.7429 0.8693 -0.2860 0.041 Uiso 1 1 d RD . .
N7 N 0.2673(5) 0.9871(3) -0.43760(17) 0.0550(15) Uani 1 1 d D . .
H7M H 0.2098 0.9732 -0.4131 0.066 Uiso 1 1 d RD . .
N8 N 0.0883(5) 1.0918(2) -0.54834(15) 0.0408(11) Uani 1 1 d . . .
N9 N 1.0699(4) 0.5960(2) -0.04150(14) 0.0383(11) Uani 1 1 d . . .
N10 N 1.2538(5) 0.4886(2) 0.06674(16) 0.0467(13) Uani 1 1 d D . .
H10M H 1.1857 0.4720 0.0841 0.056 Uiso 1 1 d RD . .
N11 N 1.6931(4) 0.3223(2) 0.22889(14) 0.0367(11) Uani 1 1 d D . .
H11M H 1.7405 0.3457 0.2054 0.044 Uiso 1 1 d RD . .
N12 N 1.9012(4) 0.2150(2) 0.32912(14) 0.0365(11) Uani 1 1 d . . .
N13 N 0.2732(4) 0.7076(2) 0.23695(15) 0.0360(11) Uani 1 1 d . . .
N14 N 0.4762(4) 0.59232(19) 0.33748(14) 0.0339(10) Uani 1 1 d D . .
H14M H 0.5552 0.5827 0.3248 0.041 Uiso 1 1 d RD . .
N15 N 0.8602(5) 0.4376(2) 0.51920(15) 0.0483(13) Uani 1 1 d D . .
H15M H 0.7805 0.4441 0.5329 0.058 Uiso 1 1 d RD . .
N16 N 1.1225(4) 0.3573(2) 0.61010(15) 0.0399(11) Uani 1 1 d . . .
O1 O 0.2881(4) 0.7042(2) 0.12140(14) 0.0515(11) Uani 1 1 d . . .
O2 O 0.3743(4) 0.78787(19) 0.12819(14) 0.0514(11) Uani 1 1 d . . .
O3 O 0.7699(4) 0.6519(2) -0.05836(14) 0.0514(11) Uani 1 1 d . . .
O4 O 0.8722(4) 0.7240(2) -0.04279(14) 0.0532(11) Uani 1 1 d . . .
O5 O 0.0182(4) 0.82816(19) 0.23345(13) 0.0484(10) Uani 1 1 d . . .
O6 O 0.2028(4) 0.86033(18) 0.20169(13) 0.0423(9) Uani 1 1 d . . .
O7 O -0.0655(4) 1.06576(17) 0.36608(13) 0.0422(10) Uani 1 1 d . . .
O8 O 0.1201(4) 1.09639(17) 0.33528(13) 0.0399(9) Uani 1 1 d . . .
O9 O 0.9421(4) 0.57774(17) 0.86557(12) 0.0385(9) Uani 1 1 d . . .
O10 O 1.1277(4) 0.61451(18) 0.84220(12) 0.0397(9) Uani 1 1 d . . .
O11 O 1.1003(4) 0.34908(19) 0.72731(13) 0.0436(10) Uani 1 1 d . . .
O12 O 1.2700(4) 0.39360(17) 0.69356(13) 0.0412(9) Uani 1 1 d . . .
O13 O 1.7993(4) 0.1502(2) 0.43769(14) 0.0555(12) Uani 1 1 d . . .
O14 O 1.9068(5) 0.2256(2) 0.44475(15) 0.0627(13) Uani 1 1 d . . .
O15 O 1.3283(4) 0.2284(2) 0.61101(15) 0.0524(11) Uani 1 1 d . . .
O16 O 1.4299(4) 0.30729(19) 0.61733(13) 0.0456(10) Uani 1 1 d . . .
O17 O 0.5022(4) 0.81737(19) -0.23760(14) 0.0489(11) Uani 1 1 d . . .
O18 O 0.4348(5) 1.0439(3) -0.45213(19) 0.093(2) Uani 1 1 d . . .
O19 O -0.0099(5) 0.8939(2) -0.06177(14) 0.0723(15) Uani 1 1 d . . .
O20 O -0.5974(4) 1.0598(2) -0.13064(16) 0.0641(13) Uani 1 1 d . . .
O21 O 1.4444(5) 0.5238(3) 0.04483(18) 0.0830(17) Uani 1 1 d . . .
O22 O 1.4967(4) 0.31587(19) 0.26814(14) 0.0498(11) Uani 1 1 d . . .
O23 O 0.3383(4) 0.5723(3) 0.40348(14) 0.0734(16) Uani 1 1 d . . .
O24 O 0.9630(5) 0.4203(3) 0.44895(14) 0.0687(14) Uani 1 1 d . . .
O25 O 0.0158(4) 0.7052(2) 0.18865(15) 0.0613(12) Uani 1 1 d . . .
O26 O 1.1519(4) 0.7231(2) -0.10474(15) 0.0568(12) Uani 1 1 d . . .
O27 O 1.0794(4) 0.2324(2) 0.68148(15) 0.0604(12) Uani 1 1 d . . .
O28 O 2.1711(4) 0.2162(2) 0.37841(16) 0.0622(12) Uani 1 1 d . . .
O29 O 1.1604(12) 0.7492(6) -0.0701(3) 0.095(4) Uani 0.50 1 d P . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C106 1.378(8) . ?
C1 C119 1.381(8) . ?
C1 C67 1.505(7) . ?
C2 O10 1.245(7) . ?
C2 O9 1.265(7) . ?
C2 C6 1.490(7) . ?
C3 O12 1.247(6) . ?
C3 O11 1.277(7) . ?
C3 C24 1.474(7) . ?
C4 O13 1.219(7) . ?
C4 O14 1.285(8) . ?
C4 C17 1.492(8) . ?
C4 Cd3 2.758(6) . ?
C5 C51 1.365(8) . ?
C5 C81 1.404(8) . ?
C5 N6 1.414(6) . ?
C6 C107 1.384(8) . ?
C6 C64 1.396(8) . ?
C7 C56 1.364(8) . ?
C7 N11 1.388(6) . ?
C7 C60 1.400(8) . ?
C8 C16 1.384(7) . ?
C8 C48 1.395(8) . ?
C8 N14 1.397(6) . ?
C9 O15 1.237(7) . ?
C9 O16 1.265(7) . ?
C9 C23 1.525(8) . ?
C9 Cd4 2.760(6) . ?
C10 C71 1.381(8) . ?
C10 C99 1.392(8) . ?
C10 C11 1.506(7) . ?
C11 O5 1.252(7) . ?
C11 O6 1.263(6) . ?
C12 C103 1.359(8) . ?
C12 C31 1.422(8) . ?
C12 C30 1.500(7) . ?
C13 C32 1.380(7) . ?
C13 C62 1.389(8) . ?
C13 N3 1.403(6) . ?
C14 O22 1.205(6) . ?
C14 N11 1.385(6) . ?
C14 C58 1.486(6) . ?
C15 C63 1.349(9) . ?
C15 C89 1.411(8) . ?
C15 C28 1.519(8) . ?
C16 C27 1.381(7) . ?
C16 H16 0.9300 . ?
C17 C53 1.365(9) . ?
C17 C109 1.366(9) . ?
C18 C36 1.375(8) . ?
C18 C49 1.395(8) . ?
C18 H18 0.9300 . ?
C19 C118 1.342(9) . ?
C19 C91 1.384(9) . ?
C19 N7 1.431(7) . ?
C20 C83 1.369(9) . ?
C20 C86 1.371(9) . ?
C20 C21 1.512(8) . ?
C21 O3 1.231(7) . ?
C21 O4 1.252(8) . ?
C21 Cd2 2.734(6) . ?
C22 N4 1.336(7) . ?
C22 C62 1.361(8) . ?
C22 H22 0.9300 . ?
C23 C55 1.358(9) . ?
C23 C57 1.398(8) . ?
C24 C85 1.366(9) . ?
C24 C72 1.386(8) . ?
C25 C68 1.407(8) . ?
C25 C43 1.420(7) . ?
C25 C98 1.424(8) . ?
C26 C66 1.332(8) . ?
C26 C114 1.400(8) . ?
C26 N2 1.407(6) . ?
C27 N13 1.330(7) . ?
C27 H27 0.9300 . ?
C28 O2 1.254(7) . ?
C28 O1 1.257(8) . ?
C28 Cd1 2.751(6) . ?
C29 C69 1.411(7) . ?
C29 C94 1.425(8) . ?
C29 C58 1.431(8) . ?
C30 O20 1.246(7) . ?
C30 N3 1.317(7) . ?
C31 C73 1.412(9) . ?
C31 C40 1.422(7) . ?
C32 C35 1.365(7) . ?
C32 H32 0.9300 . ?
C33 C100 1.363(8) . ?
C33 C47 1.391(8) . ?
C33 N10 1.415(7) . ?
C34 C84 1.367(8) . ?
C34 C39 1.420(8) . ?
C34 C46 1.498(7) . ?
C35 N4 1.347(7) . ?
C35 H35 0.9300 . ?
C36 C69 1.412(8) . ?
C36 C78 1.527(7) . ?
C37 C61 1.367(8) . ?
C37 C111 1.380(8) . ?
C37 N15 1.398(7) . ?
C38 N9 1.319(7) . ?
C38 C47 1.381(7) . ?
C38 H38 0.9300 . ?
C39 C76 1.413(8) . ?
C39 C92 1.420(8) . ?
C40 C101 1.421(8) . ?
C40 C54 1.427(8) . ?
C41 N13 1.345(7) . ?
C41 C48 1.375(7) . ?
C41 H41 0.9300 . ?
C42 N8 1.340(7) . ?
C42 C118 1.380(8) . ?
C42 H42 0.9300 . ?
C43 C59 1.407(8) . ?
C43 C50 1.428(8) . ?
C44 O18 1.186(7) . ?
C44 N7 1.375(7) . ?
C44 C68 1.514(7) . ?
C45 O19 1.214(7) . ?
C45 N2 1.370(7) . ?
C45 C54 1.504(7) . ?
C46 O23 1.222(7) . ?
C46 N14 1.355(6) . ?
C47 H47 0.9300 . ?
C48 H48 0.9300 . ?
C49 C58 1.363(8) . ?
C49 H49 0.9300 . ?
C50 C104 1.363(8) . ?
C50 C52 1.500(6) . ?
C51 C80 1.381(7) . ?
C51 H51 0.9300 . ?
C52 O17 1.197(6) . ?
C52 N6 1.382(6) . ?
C53 C55 1.385(8) . ?
C53 H53 0.9300 . ?
C54 C95 1.364(8) . ?
C55 H55 0.9300 . ?
C56 C120 1.367(8) . ?
C56 H56 0.9300 . ?
C57 C109 1.395(9) . ?
C57 H57 0.9300 . ?
C59 C108 1.373(9) . ?
C59 H59 0.9300 . ?
C60 C75 1.370(7) . ?
C60 H60 0.9300 . ?
C61 C87 1.381(8) . ?
C61 H61 0.9300 . ?
C62 H62 0.9300 . ?
C63 C86 1.386(8) . ?
C63 H63 0.9300 . ?
C64 C72 1.405(8) . ?
C64 H64 0.9300 . ?
C65 O24 1.217(7) . ?
C65 N15 1.375(7) . ?
C65 C74 1.493(8) . ?
C66 C97 1.389(8) . ?
C66 H66 0.9300 . ?
C67 O7 1.238(6) . ?
C67 O8 1.261(7) . ?
C68 C77 1.395(8) . ?
C69 C79 1.417(8) . ?
C70 N9 1.357(7) . ?
C70 C100 1.384(8) . ?
C70 H70 0.9300 . ?
C71 C119 1.378(8) . ?
C71 H71 0.9300 . ?
C72 H72 0.9300 . ?
C73 C93 1.353(9) . ?
C73 H73 0.9300 . ?
C74 C105 1.371(8) . ?
C74 C76 1.438(8) . ?
C75 N12 1.324(7) . ?
C75 H75 0.9300 . ?
C76 C110 1.407(9) . ?
C77 C104 1.398(8) . ?
C77 H77 0.9300 . ?
C78 O21 1.150(7) . ?
C78 N10 1.367(8) . ?
C79 C117 1.369(9) . ?
C79 H79 0.9300 . ?
C80 N5 1.327(7) . ?
C80 H80 0.9300 . ?
C81 C90 1.374(7) . ?
C81 H81 0.9300 . ?
C82 C98 1.364(9) . ?
C82 C108 1.390(10) . ?
C82 H82 0.9300 . ?
C83 C89 1.389(8) . ?
C83 H83 0.9300 . ?
C84 C105 1.398(8) . ?
C84 H84 0.9300 . ?
C85 C107 1.385(8) . ?
C85 H85 0.9300 . ?
C86 H86 0.9300 . ?
C87 N16 1.349(7) . ?
C87 H87 0.9300 . ?
C88 C94 1.367(9) . ?
C88 C117 1.385(10) . ?
C88 H88 0.9300 . ?
C89 H89 0.9300 . ?
C90 N5 1.307(7) . ?
C90 H90 0.9300 . ?
C91 C96 1.368(8) . ?
C91 H91 0.9300 . ?
C92 C112 1.327(10) . ?
C92 H92 0.9300 . ?
C93 C116 1.384(9) . ?
C93 H93 0.9300 . ?
C94 H94 0.9300 . ?
C95 C103 1.415(7) . ?
C95 H95 0.9300 . ?
C96 N8 1.307(8) . ?
C96 H96 0.9300 . ?
C97 N1 1.344(7) . ?
C97 H97 0.9300 . ?
C98 H98 0.9300 . ?
C99 C106 1.391(8) . ?
C99 H99 0.9300 . ?
C100 H100 0.9300 . ?
C101 C116 1.354(9) . ?
C101 H101 0.9300 . ?
C102 N1 1.311(7) . ?
C102 C114 1.370(8) . ?
C102 H102 0.9300 . ?
C103 H103 0.9300 . ?
C104 H104 0.9300 . ?
C105 H105 0.9300 . ?
C106 H106 0.9300 . ?
C107 H107 0.9300 . ?
C108 H108 0.9300 . ?
C109 H109 0.9300 . ?
C110 C115 1.353(10) . ?
C110 H110 0.9300 . ?
C111 C113 1.370(8) . ?
C111 H111 0.9300 . ?
C112 C115 1.403(10) . ?
C112 H112 0.9300 . ?
C113 N16 1.311(7) . ?
C113 H113 0.9300 . ?
C114 H114 0.9300 . ?
C115 H115 0.9300 . ?
C116 H116 0.9300 . ?
C117 H117 0.9300 . ?
C118 H118 0.9300 . ?
C119 H119 0.9300 . ?
C120 N12 1.320(7) . ?
C120 H120 0.9300 . ?
Cd1 O25 2.300(4) . ?
Cd1 O6 2.335(4) . ?
Cd1 N13 2.357(4) . ?
Cd1 N1 2.372(4) . ?
Cd1 O2 2.392(4) . ?
Cd1 O1 2.451(4) . ?
Cd1 O5 2.640(4) . ?
Cd2 N9 2.312(4) . ?
Cd2 N5 2.332(4) . ?
Cd2 O26 2.377(5) . ?
Cd2 O3 2.398(4) . ?
Cd2 O9 2.411(4) 1_554 ?
Cd2 O4 2.412(4) . ?
Cd2 O10 2.494(4) 1_554 ?
Cd3 N12 2.321(4) . ?
Cd3 N8 2.322(4) 1_746 ?
Cd3 O28 2.359(5) . ?
Cd3 O13 2.367(4) . ?
Cd3 O8 2.432(4) 1_745 ?
Cd3 O7 2.434(4) 1_745 ?
Cd3 O14 2.454(4) . ?
Cd4 N16 2.313(4) . ?
Cd4 O27 2.321(4) . ?
Cd4 N4 2.337(4) 1_746 ?
Cd4 O16 2.351(4) . ?
Cd4 O12 2.425(4) . ?
Cd4 O11 2.476(4) . ?
Cd4 O15 2.516(4) . ?
N2 H2M 0.9045 . ?
N3 H3M 0.8923 . ?
N4 Cd4 2.337(4) 1_364 ?
N6 H6M 0.9027 . ?
N7 H7M 0.9034 . ?
N8 Cd3 2.322(4) 1_364 ?
N10 H10M 0.8978 . ?
N11 H11M 0.9017 . ?
N14 H14M 0.8980 . ?
N15 H15M 0.9020 . ?
O7 Cd3 2.434(4) 1_365 ?
O8 Cd3 2.432(4) 1_365 ?
O9 Cd2 2.411(4) 1_556 ?
O10 Cd2 2.494(4) 1_556 ?

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
C106 C1 C119 118.4(5) . . ?
C106 C1 C67 119.5(5) . . ?
C119 C1 C67 122.0(5) . . ?
O10 C2 O9 122.8(5) . . ?
O10 C2 C6 119.1(5) . . ?
O9 C2 C6 118.0(5) . . ?
O12 C3 O11 119.6(5) . . ?
O12 C3 C24 120.8(5) . . ?
O11 C3 C24 119.5(5) . . ?
O13 C4 O14 121.5(6) . . ?
O13 C4 C17 121.5(7) . . ?
O14 C4 C17 116.9(6) . . ?
O13 C4 Cd3 58.7(3) . . ?
O14 C4 Cd3 62.8(3) . . ?
C17 C4 Cd3 175.6(4) . . ?
C51 C5 C81 117.9(5) . . ?
C51 C5 N6 123.3(5) . . ?
C81 C5 N6 118.8(5) . . ?
C107 C6 C64 116.5(5) . . ?
C107 C6 C2 122.8(5) . . ?
C64 C6 C2 120.7(5) . . ?
C56 C7 N11 123.6(5) . . ?
C56 C7 C60 116.7(5) . . ?
N11 C7 C60 119.7(5) . . ?
C16 C8 C48 116.9(5) . . ?
C16 C8 N14 117.8(5) . . ?
C48 C8 N14 125.3(5) . . ?
O15 C9 O16 123.7(5) . . ?
O15 C9 C23 119.8(5) . . ?
O16 C9 C23 116.4(6) . . ?
O15 C9 Cd4 65.6(3) . . ?
O16 C9 Cd4 58.1(3) . . ?
C23 C9 Cd4 174.5(5) . . ?
C71 C10 C99 118.8(5) . . ?
C71 C10 C11 121.4(5) . . ?
C99 C10 C11 119.9(5) . . ?
O5 C11 O6 121.8(5) . . ?
O5 C11 C10 120.9(5) . . ?
O6 C11 C10 117.3(5) . . ?
C103 C12 C31 120.9(5) . . ?
C103 C12 C30 118.5(5) . . ?
C31 C12 C30 120.5(5) . . ?
C32 C13 C62 116.5(5) . . ?
C32 C13 N3 118.3(5) . . ?
C62 C13 N3 125.2(5) . . ?
O22 C14 N11 121.3(4) . . ?
O22 C14 C58 124.4(5) . . ?
N11 C14 C58 114.2(4) . . ?
C63 C15 C89 119.1(5) . . ?
C63 C15 C28 121.4(6) . . ?
C89 C15 C28 119.5(6) . . ?
C27 C16 C8 119.5(5) . . ?
C27 C16 H16 120.2 . . ?
C8 C16 H16 120.2 . . ?
C53 C17 C109 119.0(6) . . ?
C53 C17 C4 122.6(6) . . ?
C109 C17 C4 118.4(6) . . ?
C36 C18 C49 120.1(6) . . ?
C36 C18 H18 120.0 . . ?
C49 C18 H18 120.0 . . ?
C118 C19 C91 118.4(5) . . ?
C118 C19 N7 120.7(5) . . ?
C91 C19 N7 120.8(6) . . ?
C83 C20 C86 119.0(5) . . ?
C83 C20 C21 120.2(6) . . ?
C86 C20 C21 120.8(6) . . ?
O3 C21 O4 123.1(5) . . ?
O3 C21 C20 118.8(6) . . ?
O4 C21 C20 118.1(6) . . ?
O3 C21 Cd2 61.2(3) . . ?
O4 C21 Cd2 61.9(3) . . ?
C20 C21 Cd2 176.0(4) . . ?
N4 C22 C62 124.7(6) . . ?
N4 C22 H22 117.6 . . ?
C62 C22 H22 117.6 . . ?
C55 C23 C57 120.2(6) . . ?
C55 C23 C9 121.8(5) . . ?
C57 C23 C9 118.0(6) . . ?
C85 C24 C72 119.0(5) . . ?
C85 C24 C3 121.0(5) . . ?
C72 C24 C3 120.0(5) . . ?
C68 C25 C43 118.9(5) . . ?
C68 C25 C98 123.8(5) . . ?
C43 C25 C98 117.3(5) . . ?
C66 C26 C114 116.8(5) . . ?
C66 C26 N2 118.9(5) . . ?
C114 C26 N2 124.3(5) . . ?
N13 C27 C16 124.5(5) . . ?
N13 C27 H27 117.7 . . ?
C16 C27 H27 117.7 . . ?
O2 C28 O1 123.2(6) . . ?
O2 C28 C15 118.2(6) . . ?
O1 C28 C15 118.6(6) . . ?
O2 C28 Cd1 60.3(3) . . ?
O1 C28 Cd1 63.0(3) . . ?
C15 C28 Cd1 176.7(4) . . ?
C69 C29 C94 118.4(5) . . ?
C69 C29 C58 118.8(5) . . ?
C94 C29 C58 122.8(5) . . ?
O20 C30 N3 123.5(5) . . ?
O20 C30 C12 120.3(5) . . ?
N3 C30 C12 115.9(5) . . ?
C73 C31 C12 123.6(5) . . ?
C73 C31 C40 117.6(5) . . ?
C12 C31 C40 118.8(5) . . ?
C35 C32 C13 120.3(5) . . ?
C35 C32 H32 119.8 . . ?
C13 C32 H32 119.8 . . ?
C100 C33 C47 119.1(5) . . ?
C100 C33 N10 119.9(5) . . ?
C47 C33 N10 120.9(5) . . ?
C84 C34 C39 120.9(5) . . ?
C84 C34 C46 117.5(5) . . ?
C39 C34 C46 121.5(5) . . ?
N4 C35 C32 123.5(5) . . ?
N4 C35 H35 118.2 . . ?
C32 C35 H35 118.2 . . ?
C18 C36 C69 120.9(5) . . ?
C18 C36 C78 119.3(5) . . ?
C69 C36 C78 119.6(5) . . ?
C61 C37 C111 117.4(5) . . ?
C61 C37 N15 118.2(5) . . ?
C111 C37 N15 124.3(5) . . ?
N9 C38 C47 124.3(5) . . ?
N9 C38 H38 117.9 . . ?
C47 C38 H38 117.9 . . ?
C76 C39 C34 118.9(5) . . ?
C76 C39 C92 118.4(5) . . ?
C34 C39 C92 122.5(5) . . ?
C101 C40 C31 119.3(6) . . ?
C101 C40 C54 122.1(5) . . ?
C31 C40 C54 118.6(5) . . ?
N13 C41 C48 124.6(5) . . ?
N13 C41 H41 117.7 . . ?
C48 C41 H41 117.7 . . ?
N8 C42 C118 122.6(6) . . ?
N8 C42 H42 118.7 . . ?
C118 C42 H42 118.7 . . ?
C59 C43 C25 119.5(5) . . ?
C59 C43 C50 121.5(5) . . ?
C25 C43 C50 119.0(5) . . ?
O18 C44 N7 122.9(5) . . ?
O18 C44 C68 123.0(5) . . ?
N7 C44 C68 113.5(5) . . ?
O19 C45 N2 124.1(5) . . ?
O19 C45 C54 122.1(5) . . ?
N2 C45 C54 113.8(5) . . ?
O23 C46 N14 122.3(5) . . ?
O23 C46 C34 121.9(5) . . ?
N14 C46 C34 115.8(5) . . ?
C38 C47 C33 117.7(5) . . ?
C38 C47 H47 121.1 . . ?
C33 C47 H47 121.1 . . ?
C41 C48 C8 119.0(5) . . ?
C41 C48 H48 120.5 . . ?
C8 C48 H48 120.5 . . ?
C58 C49 C18 120.9(6) . . ?
C58 C49 H49 119.5 . . ?
C18 C49 H49 119.5 . . ?
C104 C50 C43 120.6(5) . . ?
C104 C50 C52 117.5(5) . . ?
C43 C50 C52 121.5(5) . . ?
C5 C51 C80 118.7(5) . . ?
C5 C51 H51 120.6 . . ?
C80 C51 H51 120.6 . . ?
O17 C52 N6 122.6(4) . . ?
O17 C52 C50 122.2(5) . . ?
N6 C52 C50 114.1(4) . . ?
C17 C53 C55 120.8(7) . . ?
C17 C53 H53 119.6 . . ?
C55 C53 H53 119.6 . . ?
C95 C54 C40 120.9(5) . . ?
C95 C54 C45 119.2(6) . . ?
C40 C54 C45 119.9(5) . . ?
C23 C55 C53 120.3(6) . . ?
C23 C55 H55 119.9 . . ?
C53 C55 H55 119.9 . . ?
C7 C56 C120 119.7(6) . . ?
C7 C56 H56 120.2 . . ?
C120 C56 H56 120.2 . . ?
C109 C57 C23 118.0(6) . . ?
C109 C57 H57 121.0 . . ?
C23 C57 H57 121.0 . . ?
C49 C58 C29 120.3(5) . . ?
C49 C58 C14 119.9(5) . . ?
C29 C58 C14 119.6(5) . . ?
C108 C59 C43 120.6(6) . . ?
C108 C59 H59 119.7 . . ?
C43 C59 H59 119.7 . . ?
C75 C60 C7 119.6(5) . . ?
C75 C60 H60 120.2 . . ?
C7 C60 H60 120.2 . . ?
C37 C61 C87 119.6(5) . . ?
C37 C61 H61 120.2 . . ?
C87 C61 H61 120.2 . . ?
C22 C62 C13 119.4(5) . . ?
C22 C62 H62 120.3 . . ?
C13 C62 H62 120.3 . . ?
C15 C63 C86 121.7(6) . . ?
C15 C63 H63 119.2 . . ?
C86 C63 H63 119.2 . . ?
C6 C64 C72 121.7(6) . . ?
C6 C64 H64 119.1 . . ?
C72 C64 H64 119.1 . . ?
O24 C65 N15 122.2(5) . . ?
O24 C65 C74 123.3(5) . . ?
N15 C65 C74 114.5(5) . . ?
C26 C66 C97 120.8(6) . . ?
C26 C66 H66 119.6 . . ?
C97 C66 H66 119.6 . . ?
O7 C67 O8 122.4(5) . . ?
O7 C67 C1 119.4(5) . . ?
O8 C67 C1 118.2(5) . . ?
C77 C68 C25 120.8(5) . . ?
C77 C68 C44 118.4(5) . . ?
C25 C68 C44 120.8(5) . . ?
C29 C69 C36 119.0(5) . . ?
C29 C69 C79 118.9(5) . . ?
C36 C69 C79 122.1(5) . . ?
N9 C70 C100 122.2(6) . . ?
N9 C70 H70 118.9 . . ?
C100 C70 H70 118.9 . . ?
C119 C71 C10 120.9(6) . . ?
C119 C71 H71 119.6 . . ?
C10 C71 H71 119.6 . . ?
C24 C72 C64 119.6(6) . . ?
C24 C72 H72 120.2 . . ?
C64 C72 H72 120.2 . . ?
C93 C73 C31 121.0(6) . . ?
C93 C73 H73 119.5 . . ?
C31 C73 H73 119.5 . . ?
C105 C74 C76 119.5(5) . . ?
C105 C74 C65 119.9(5) . . ?
C76 C74 C65 120.6(5) . . ?
N12 C75 C60 122.9(6) . . ?
N12 C75 H75 118.5 . . ?
C60 C75 H75 118.5 . . ?
C110 C76 C39 118.9(6) . . ?
C110 C76 C74 122.0(5) . . ?
C39 C76 C74 119.1(5) . . ?
C68 C77 C104 119.9(5) . . ?
C68 C77 H77 120.1 . . ?
C104 C77 H77 120.1 . . ?
O21 C78 N10 125.1(5) . . ?
O21 C78 C36 121.9(6) . . ?
N10 C78 C36 112.9(5) . . ?
C117 C79 C69 121.2(6) . . ?
C117 C79 H79 119.4 . . ?
C69 C79 H79 119.4 . . ?
N5 C80 C51 123.8(5) . . ?
N5 C80 H80 118.1 . . ?
C51 C80 H80 118.1 . . ?
C90 C81 C5 118.0(5) . . ?
C90 C81 H81 121.0 . . ?
C5 C81 H81 121.0 . . ?
C98 C82 C108 119.5(6) . . ?
C98 C82 H82 120.3 . . ?
C108 C82 H82 120.3 . . ?
C20 C83 C89 121.6(6) . . ?
C20 C83 H83 119.2 . . ?
C89 C83 H83 119.2 . . ?
C34 C84 C105 120.2(6) . . ?
C34 C84 H84 119.9 . . ?
C105 C84 H84 119.9 . . ?
C24 C85 C107 121.0(6) . . ?
C24 C85 H85 119.5 . . ?
C107 C85 H85 119.5 . . ?
C20 C86 C63 120.1(7) . . ?
C20 C86 H86 120.0 . . ?
C63 C86 H86 120.0 . . ?
N16 C87 C61 123.3(6) . . ?
N16 C87 H87 118.3 . . ?
C61 C87 H87 118.3 . . ?
C94 C88 C117 121.3(7) . . ?
C94 C88 H88 119.4 . . ?
C117 C88 H88 119.4 . . ?
C83 C89 C15 118.5(6) . . ?
C83 C89 H89 120.7 . . ?
C15 C89 H89 120.7 . . ?
N5 C90 C81 124.5(6) . . ?
N5 C90 H90 117.8 . . ?
C81 C90 H90 117.8 . . ?
C96 C91 C19 118.6(7) . . ?
C96 C91 H91 120.7 . . ?
C19 C91 H91 120.7 . . ?
C112 C92 C39 120.4(7) . . ?
C112 C92 H92 119.8 . . ?
C39 C92 H92 119.8 . . ?
C73 C93 C116 121.6(7) . . ?
C73 C93 H93 119.2 . . ?
C116 C93 H93 119.2 . . ?
C88 C94 C29 120.5(6) . . ?
C88 C94 H94 119.8 . . ?
C29 C94 H94 119.8 . . ?
C54 C95 C103 120.1(6) . . ?
C54 C95 H95 119.9 . . ?
C103 C95 H95 119.9 . . ?
N8 C96 C91 123.9(6) . . ?
N8 C96 H96 118.0 . . ?
C91 C96 H96 118.0 . . ?
N1 C97 C66 123.3(6) . . ?
N1 C97 H97 118.3 . . ?
C66 C97 H97 118.3 . . ?
C82 C98 C25 122.1(6) . . ?
C82 C98 H98 118.9 . . ?
C25 C98 H98 118.9 . . ?
C106 C99 C10 119.7(6) . . ?
C106 C99 H99 120.1 . . ?
C10 C99 H99 120.1 . . ?
C33 C100 C70 119.4(5) . . ?
C33 C100 H100 120.3 . . ?
C70 C100 H100 120.3 . . ?
C116 C101 C40 120.5(6) . . ?
C116 C101 H101 119.7 . . ?
C40 C101 H101 119.7 . . ?
N1 C102 C114 125.7(6) . . ?
N1 C102 H102 117.1 . . ?
C114 C102 H102 117.1 . . ?
C12 C103 C95 120.6(6) . . ?
C12 C103 H103 119.7 . . ?
C95 C103 H103 119.7 . . ?
C50 C104 C77 120.8(5) . . ?
C50 C104 H104 119.6 . . ?
C77 C104 H104 119.6 . . ?
C74 C105 C84 121.3(6) . . ?
C74 C105 H105 119.3 . . ?
C84 C105 H105 119.3 . . ?
C1 C106 C99 121.2(5) . . ?
C1 C106 H106 119.4 . . ?
C99 C106 H106 119.4 . . ?
C6 C107 C85 122.1(6) . . ?
C6 C107 H107 119.0 . . ?
C85 C107 H107 119.0 . . ?
C59 C108 C82 121.0(7) . . ?
C59 C108 H108 119.5 . . ?
C82 C108 H108 119.5 . . ?
C17 C109 C57 121.6(6) . . ?
C17 C109 H109 119.2 . . ?
C57 C109 H109 119.2 . . ?
C115 C110 C76 121.0(6) . . ?
C115 C110 H110 119.5 . . ?
C76 C110 H110 119.5 . . ?
C113 C111 C37 118.7(6) . . ?
C113 C111 H111 120.7 . . ?
C37 C111 H111 120.7 . . ?
C92 C112 C115 121.9(7) . . ?
C92 C112 H112 119.0 . . ?
C115 C112 H112 119.0 . . ?
N16 C113 C111 125.6(6) . . ?
N16 C113 H113 117.2 . . ?
C111 C113 H113 117.2 . . ?
C102 C114 C26 118.5(6) . . ?
C102 C114 H114 120.7 . . ?
C26 C114 H114 120.7 . . ?
C110 C115 C112 119.3(7) . . ?
C110 C115 H115 120.3 . . ?
C112 C115 H115 120.3 . . ?
C101 C116 C93 120.0(6) . . ?
C101 C116 H116 120.0 . . ?
C93 C116 H116 120.0 . . ?
C79 C117 C88 119.8(6) . . ?
C79 C117 H117 120.1 . . ?
C88 C117 H117 120.1 . . ?
C19 C118 C42 119.4(6) . . ?
C19 C118 H118 120.3 . . ?
C42 C118 H118 120.3 . . ?
C71 C119 C1 120.9(6) . . ?
C71 C119 H119 119.5 . . ?
C1 C119 H119 119.5 . . ?
N12 C120 C56 124.1(6) . . ?
N12 C120 H120 118.0 . . ?
C56 C120 H120 118.0 . . ?
O25 Cd1 O6 133.63(15) . . ?
O25 Cd1 N13 90.70(16) . . ?
O6 Cd1 N13 91.47(14) . . ?
O25 Cd1 N1 85.21(17) . . ?
O6 Cd1 N1 92.89(15) . . ?
N13 Cd1 N1 175.39(16) . . ?
O25 Cd1 O2 141.51(16) . . ?
O6 Cd1 O2 84.68(14) . . ?
N13 Cd1 O2 91.93(15) . . ?
N1 Cd1 O2 89.97(15) . . ?
O25 Cd1 O1 87.40(17) . . ?
O6 Cd1 O1 138.92(15) . . ?
N13 Cd1 O1 89.52(14) . . ?
N1 Cd1 O1 88.18(15) . . ?
O2 Cd1 O1 54.25(15) . . ?
O25 Cd1 O5 81.65(15) . . ?
O6 Cd1 O5 51.98(13) . . ?
N13 Cd1 O5 92.34(14) . . ?
N1 Cd1 O5 89.17(14) . . ?
O2 Cd1 O5 136.53(14) . . ?
O1 Cd1 O5 168.92(15) . . ?
O25 Cd1 C28 114.45(19) . . ?
O6 Cd1 C28 111.77(18) . . ?
N13 Cd1 C28 91.82(16) . . ?
N1 Cd1 C28 87.95(16) . . ?
O2 Cd1 C28 27.10(17) . . ?
O1 Cd1 C28 27.18(17) . . ?
O5 Cd1 C28 163.32(18) . . ?
N9 Cd2 N5 176.07(16) . . ?
N9 Cd2 O26 85.25(16) . . ?
N5 Cd2 O26 95.23(16) . . ?
N9 Cd2 O3 92.73(15) . . ?
N5 Cd2 O3 89.37(15) . . ?
O26 Cd2 O3 140.44(15) . . ?
N9 Cd2 O9 90.13(15) . 1_554 ?
N5 Cd2 O9 86.73(14) . 1_554 ?
O26 Cd2 O9 134.02(14) . 1_554 ?
O3 Cd2 O9 85.41(14) . 1_554 ?
N9 Cd2 O4 90.12(15) . . ?
N5 Cd2 O4 93.80(15) . . ?
O26 Cd2 O4 86.48(16) . . ?
O3 Cd2 O4 53.98(15) . . ?
O9 Cd2 O4 139.35(15) 1_554 . ?
N9 Cd2 O10 87.55(14) . 1_554 ?
N5 Cd2 O10 88.69(14) . 1_554 ?
O26 Cd2 O10 80.70(14) . 1_554 ?
O3 Cd2 O10 138.78(14) . 1_554 ?
O9 Cd2 O10 53.37(13) 1_554 1_554 ?
O4 Cd2 O10 167.11(15) . 1_554 ?
N9 Cd2 C21 91.04(16) . . ?
N5 Cd2 C21 92.33(15) . . ?
O26 Cd2 C21 113.70(18) . . ?
O3 Cd2 C21 26.74(17) . . ?
O9 Cd2 C21 112.10(18) 1_554 . ?
O4 Cd2 C21 27.25(17) . . ?
O10 Cd2 C21 165.38(18) 1_554 . ?
N12 Cd3 N8 176.77(17) . 1_746 ?
N12 Cd3 O28 94.86(17) . . ?
N8 Cd3 O28 88.05(17) 1_746 . ?
N12 Cd3 O13 89.52(16) . . ?
N8 Cd3 O13 89.29(16) 1_746 . ?
O28 Cd3 O13 137.62(16) . . ?
N12 Cd3 O8 88.76(14) . 1_745 ?
N8 Cd3 O8 90.02(15) 1_746 1_745 ?
O28 Cd3 O8 86.24(15) . 1_745 ?
O13 Cd3 O8 136.06(15) . 1_745 ?
N12 Cd3 O7 86.36(15) . 1_745 ?
N8 Cd3 O7 90.51(15) 1_746 1_745 ?
O28 Cd3 O7 139.70(14) . 1_745 ?
O13 Cd3 O7 82.60(14) . 1_745 ?
O8 Cd3 O7 53.48(13) 1_745 1_745 ?
N12 Cd3 O14 92.72(15) . . ?
N8 Cd3 O14 89.00(16) 1_746 . ?
O28 Cd3 O14 83.77(17) . . ?
O13 Cd3 O14 53.88(16) . . ?
O8 Cd3 O14 169.99(16) 1_745 . ?
O7 Cd3 O14 136.48(16) 1_745 . ?
N12 Cd3 C4 91.64(16) . . ?
N8 Cd3 C4 88.61(17) 1_746 . ?
O28 Cd3 C4 111.50(19) . . ?
O13 Cd3 C4 26.13(18) . . ?
O8 Cd3 C4 162.14(18) 1_745 . ?
O7 Cd3 C4 108.72(18) 1_745 . ?
O14 Cd3 C4 27.77(18) . . ?
N16 Cd4 O27 85.58(17) . . ?
N16 Cd4 N4 175.62(17) . 1_746 ?
O27 Cd4 N4 90.04(17) . 1_746 ?
N16 Cd4 O16 93.77(15) . . ?
O27 Cd4 O16 134.57(15) . . ?
N4 Cd4 O16 89.13(14) 1_746 . ?
N16 Cd4 O12 90.80(15) . . ?
O27 Cd4 O12 135.44(14) . . ?
N4 Cd4 O12 92.49(14) 1_746 . ?
O16 Cd4 O12 89.96(14) . . ?
N16 Cd4 O11 89.77(15) . . ?
O27 Cd4 O11 82.70(15) . . ?
N4 Cd4 O11 89.90(14) 1_746 . ?
O16 Cd4 O11 142.72(14) . . ?
O12 Cd4 O11 52.85(13) . . ?
N16 Cd4 O15 89.77(15) . . ?
O27 Cd4 O15 80.79(16) . . ?
N4 Cd4 O15 89.30(14) 1_746 . ?
O16 Cd4 O15 53.78(15) . . ?
O12 Cd4 O15 143.69(15) . . ?
O11 Cd4 O15 163.46(15) . . ?
N16 Cd4 C9 92.24(16) . . ?
O27 Cd4 C9 107.39(19) . . ?
N4 Cd4 C9 88.84(15) 1_746 . ?
O16 Cd4 C9 27.18(17) . . ?
O12 Cd4 C9 117.14(18) . . ?
O11 Cd4 C9 169.84(18) . . ?
O15 Cd4 C9 26.60(16) . . ?
C102 N1 C97 114.8(5) . . ?
C102 N1 Cd1 122.9(4) . . ?
C97 N1 Cd1 122.4(4) . . ?
C45 N2 C26 127.1(5) . . ?
C45 N2 H2M 104.7 . . ?
C26 N2 H2M 125.7 . . ?
C30 N3 C13 129.1(5) . . ?
C30 N3 H3M 118.1 . . ?
C13 N3 H3M 112.7 . . ?
C22 N4 C35 115.4(4) . . ?
C22 N4 Cd4 125.6(4) . 1_364 ?
C35 N4 Cd4 118.8(3) . 1_364 ?
C90 N5 C80 117.0(5) . . ?
C90 N5 Cd2 126.6(4) . . ?
C80 N5 Cd2 116.4(4) . . ?
C52 N6 C5 123.4(4) . . ?
C52 N6 H6M 116.2 . . ?
C5 N6 H6M 117.5 . . ?
C44 N7 C19 121.1(5) . . ?
C44 N7 H7M 120.4 . . ?
C19 N7 H7M 110.2 . . ?
C96 N8 C42 116.9(5) . . ?
C96 N8 Cd3 120.4(4) . 1_364 ?
C42 N8 Cd3 122.7(4) . 1_364 ?
C38 N9 C70 117.3(5) . . ?
C38 N9 Cd2 120.4(3) . . ?
C70 N9 Cd2 122.2(4) . . ?
C78 N10 C33 124.3(5) . . ?
C78 N10 H10M 138.7 . . ?
C33 N10 H10M 96.6 . . ?
C14 N11 C7 126.4(4) . . ?
C14 N11 H11M 117.9 . . ?
C7 N11 H11M 114.5 . . ?
C120 N12 C75 117.1(5) . . ?
C120 N12 Cd3 117.0(3) . . ?
C75 N12 Cd3 125.8(4) . . ?
C27 N13 C41 115.3(4) . . ?
C27 N13 Cd1 118.3(3) . . ?
C41 N13 Cd1 126.3(4) . . ?
C46 N14 C8 130.6(5) . . ?
C46 N14 H14M 115.8 . . ?
C8 N14 H14M 113.5 . . ?
C65 N15 C37 125.9(5) . . ?
C65 N15 H15M 112.7 . . ?
C37 N15 H15M 118.7 . . ?
C113 N16 C87 115.3(5) . . ?
C113 N16 Cd4 121.1(4) . . ?
C87 N16 Cd4 122.4(4) . . ?
C28 O1 Cd1 89.8(4) . . ?
C28 O2 Cd1 92.6(4) . . ?
C21 O3 Cd2 92.0(4) . . ?
C21 O4 Cd2 90.8(3) . . ?
C11 O5 Cd1 86.0(3) . . ?
C11 O6 Cd1 100.1(4) . . ?
C67 O7 Cd3 92.3(3) . 1_365 ?
C67 O8 Cd3 91.8(3) . 1_365 ?
C2 O9 Cd2 93.6(3) . 1_556 ?
C2 O10 Cd2 90.2(3) . 1_556 ?
C3 O11 Cd4 92.2(3) . . ?
C3 O12 Cd4 95.3(3) . . ?
C4 O13 Cd3 95.1(4) . . ?
C4 O14 Cd3 89.4(4) . . ?
C9 O15 Cd4 87.8(3) . . ?
C9 O16 Cd4 94.7(4) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O10 C2 C6 C107 8.1(8) . . . . ?
O9 C2 C6 C107 -172.6(5) . . . . ?
O10 C2 C6 C64 -170.9(5) . . . . ?
O9 C2 C6 C64 8.3(8) . . . . ?
C71 C10 C11 O5 173.5(5) . . . . ?
C99 C10 C11 O5 -6.3(8) . . . . ?
C71 C10 C11 O6 -5.1(8) . . . . ?
C99 C10 C11 O6 175.2(5) . . . . ?
C48 C8 C16 C27 0.3(8) . . . . ?
N14 C8 C16 C27 179.7(5) . . . . ?
O13 C4 C17 C53 -169.5(6) . . . . ?
O14 C4 C17 C53 13.7(9) . . . . ?
Cd3 C4 C17 C53 98(7) . . . . ?
O13 C4 C17 C109 10.5(9) . . . . ?
O14 C4 C17 C109 -166.2(6) . . . . ?
Cd3 C4 C17 C109 -82(7) . . . . ?
C83 C20 C21 O3 10.5(8) . . . . ?
C86 C20 C21 O3 -170.2(6) . . . . ?
C83 C20 C21 O4 -167.4(5) . . . . ?
C86 C20 C21 O4 12.0(8) . . . . ?
C83 C20 C21 Cd2 -79(7) . . . . ?
C86 C20 C21 Cd2 101(7) . . . . ?
O15 C9 C23 C55 167.0(6) . . . . ?
O16 C9 C23 C55 -11.8(8) . . . . ?
Cd4 C9 C23 C55 -12(4) . . . . ?
O15 C9 C23 C57 -11.2(8) . . . . ?
O16 C9 C23 C57 170.0(5) . . . . ?
Cd4 C9 C23 C57 170(4) . . . . ?
O12 C3 C24 C85 -16.5(8) . . . . ?
O11 C3 C24 C85 163.6(6) . . . . ?
O12 C3 C24 C72 163.1(5) . . . . ?
O11 C3 C24 C72 -16.8(8) . . . . ?
C8 C16 C27 N13 -0.4(9) . . . . ?
C63 C15 C28 O2 -2.9(8) . . . . ?
C89 C15 C28 O2 178.0(5) . . . . ?
C63 C15 C28 O1 177.9(6) . . . . ?
C89 C15 C28 O1 -1.2(8) . . . . ?
C63 C15 C28 Cd1 60(9) . . . . ?
C89 C15 C28 Cd1 -119(9) . . . . ?
C103 C12 C30 O20 -122.7(7) . . . . ?
C31 C12 C30 O20 54.9(8) . . . . ?
C103 C12 C30 N3 63.1(7) . . . . ?
C31 C12 C30 N3 -119.4(6) . . . . ?
C103 C12 C31 C73 -177.5(6) . . . . ?
C30 C12 C31 C73 5.1(8) . . . . ?
C103 C12 C31 C40 1.3(8) . . . . ?
C30 C12 C31 C40 -176.1(5) . . . . ?
C62 C13 C32 C35 -1.1(8) . . . . ?
N3 C13 C32 C35 179.1(5) . . . . ?
C13 C32 C35 N4 -0.3(9) . . . . ?
C49 C18 C36 C69 -1.1(10) . . . . ?
C49 C18 C36 C78 173.0(6) . . . . ?
C84 C34 C39 C76 -0.3(9) . . . . ?
C46 C34 C39 C76 177.6(5) . . . . ?
C84 C34 C39 C92 174.5(6) . . . . ?
C46 C34 C39 C92 -7.7(9) . . . . ?
C73 C31 C40 C101 -0.4(8) . . . . ?
C12 C31 C40 C101 -179.2(5) . . . . ?
C73 C31 C40 C54 -179.3(5) . . . . ?
C12 C31 C40 C54 1.8(8) . . . . ?
C68 C25 C43 C59 -178.0(6) . . . . ?
C98 C25 C43 C59 0.4(9) . . . . ?
C68 C25 C43 C50 2.1(8) . . . . ?
C98 C25 C43 C50 -179.6(6) . . . . ?
C84 C34 C46 O23 -68.3(8) . . . . ?
C39 C34 C46 O23 113.7(7) . . . . ?
C84 C34 C46 N14 112.5(6) . . . . ?
C39 C34 C46 N14 -65.4(7) . . . . ?
N9 C38 C47 C33 -0.9(10) . . . . ?
C100 C33 C47 C38 1.9(9) . . . . ?
N10 C33 C47 C38 -176.8(6) . . . . ?
N13 C41 C48 C8 -1.9(10) . . . . ?
C16 C8 C48 C41 0.8(9) . . . . ?
N14 C8 C48 C41 -178.6(6) . . . . ?
C36 C18 C49 C58 1.9(10) . . . . ?
C59 C43 C50 C104 178.6(6) . . . . ?
C25 C43 C50 C104 -1.4(9) . . . . ?
C59 C43 C50 C52 5.1(9) . . . . ?
C25 C43 C50 C52 -175.0(5) . . . . ?
C81 C5 C51 C80 0.4(9) . . . . ?
N6 C5 C51 C80 179.0(5) . . . . ?
C104 C50 C52 O17 -101.2(7) . . . . ?
C43 C50 C52 O17 72.5(8) . . . . ?
C104 C50 C52 N6 90.4(6) . . . . ?
C43 C50 C52 N6 -95.9(6) . . . . ?
C109 C17 C53 C55 -2.9(10) . . . . ?
C4 C17 C53 C55 177.1(6) . . . . ?
C101 C40 C54 C95 178.6(6) . . . . ?
C31 C40 C54 C95 -2.6(8) . . . . ?
C101 C40 C54 C45 -2.2(8) . . . . ?
C31 C40 C54 C45 176.7(5) . . . . ?
O19 C45 C54 C95 -112.1(8) . . . . ?
N2 C45 C54 C95 66.3(8) . . . . ?
O19 C45 C54 C40 68.6(9) . . . . ?
N2 C45 C54 C40 -112.9(6) . . . . ?
C57 C23 C55 C53 0.3(10) . . . . ?
C9 C23 C55 C53 -177.9(5) . . . . ?
C17 C53 C55 C23 2.7(10) . . . . ?
N11 C7 C56 C120 -179.4(6) . . . . ?
C60 C7 C56 C120 1.6(9) . . . . ?
C55 C23 C57 C109 -2.9(10) . . . . ?
C9 C23 C57 C109 175.3(6) . . . . ?
C18 C49 C58 C29 -0.6(9) . . . . ?
C18 C49 C58 C14 174.4(6) . . . . ?
C69 C29 C58 C49 -1.5(9) . . . . ?
C94 C29 C58 C49 -179.6(6) . . . . ?
C69 C29 C58 C14 -176.5(5) . . . . ?
C94 C29 C58 C14 5.4(9) . . . . ?
O22 C14 C58 C49 -118.6(6) . . . . ?
N11 C14 C58 C49 66.0(7) . . . . ?
O22 C14 C58 C29 56.4(8) . . . . ?
N11 C14 C58 C29 -119.0(5) . . . . ?
C25 C43 C59 C108 0.1(11) . . . . ?
C50 C43 C59 C108 -179.9(7) . . . . ?
C56 C7 C60 C75 -1.7(9) . . . . ?
N11 C7 C60 C75 179.2(5) . . . . ?
C111 C37 C61 C87 -1.6(10) . . . . ?
N15 C37 C61 C87 175.7(6) . . . . ?
N4 C22 C62 C13 -4.1(10) . . . . ?
C32 C13 C62 C22 3.1(9) . . . . ?
N3 C13 C62 C22 -177.1(6) . . . . ?
C89 C15 C63 C86 -0.7(10) . . . . ?
C28 C15 C63 C86 -179.8(6) . . . . ?
C107 C6 C64 C72 2.2(10) . . . . ?
C2 C6 C64 C72 -178.7(6) . . . . ?
C114 C26 C66 C97 -1.6(11) . . . . ?
N2 C26 C66 C97 179.3(7) . . . . ?
C106 C1 C67 O7 7.2(8) . . . . ?
C119 C1 C67 O7 -176.5(5) . . . . ?
C106 C1 C67 O8 -174.3(5) . . . . ?
C119 C1 C67 O8 2.1(8) . . . . ?
C43 C25 C68 C77 -0.1(9) . . . . ?
C98 C25 C68 C77 -178.4(6) . . . . ?
C43 C25 C68 C44 -177.3(5) . . . . ?
C98 C25 C68 C44 4.5(9) . . . . ?
O18 C44 C68 C77 -113.4(8) . . . . ?
N7 C44 C68 C77 75.6(7) . . . . ?
O18 C44 C68 C25 63.9(9) . . . . ?
N7 C44 C68 C25 -107.2(6) . . . . ?
C94 C29 C69 C36 -179.6(6) . . . . ?
C58 C29 C69 C36 2.2(8) . . . . ?
C94 C29 C69 C79 2.3(9) . . . . ?
C58 C29 C69 C79 -175.9(6) . . . . ?
C18 C36 C69 C29 -0.9(9) . . . . ?
C78 C36 C69 C29 -175.0(5) . . . . ?
C18 C36 C69 C79 177.2(6) . . . . ?
C78 C36 C69 C79 3.1(9) . . . . ?
C99 C10 C71 C119 0.3(9) . . . . ?
C11 C10 C71 C119 -179.4(5) . . . . ?
C85 C24 C72 C64 -1.9(10) . . . . ?
C3 C24 C72 C64 178.5(6) . . . . ?
C6 C64 C72 C24 -1.3(10) . . . . ?
C12 C31 C73 C93 179.2(6) . . . . ?
C40 C31 C73 C93 0.4(9) . . . . ?
O24 C65 C74 C105 -135.0(7) . . . . ?
N15 C65 C74 C105 42.4(8) . . . . ?
O24 C65 C74 C76 42.4(10) . . . . ?
N15 C65 C74 C76 -140.3(6) . . . . ?
C7 C60 C75 N12 0.4(10) . . . . ?
C34 C39 C76 C110 177.9(6) . . . . ?
C92 C39 C76 C110 2.9(9) . . . . ?
C34 C39 C76 C74 -2.1(9) . . . . ?
C92 C39 C76 C74 -177.1(6) . . . . ?
C105 C74 C76 C110 -176.3(6) . . . . ?
C65 C74 C76 C110 6.3(9) . . . . ?
C105 C74 C76 C39 3.7(9) . . . . ?
C65 C74 C76 C39 -173.7(5) . . . . ?
C25 C68 C77 C104 -2.6(9) . . . . ?
C44 C68 C77 C104 174.7(5) . . . . ?
C18 C36 C78 O21 -84.0(9) . . . . ?
C69 C36 C78 O21 90.2(9) . . . . ?
C18 C36 C78 N10 99.7(7) . . . . ?
C69 C36 C78 N10 -86.1(7) . . . . ?
C29 C69 C79 C117 -3.2(10) . . . . ?
C36 C69 C79 C117 178.7(6) . . . . ?
C5 C51 C80 N5 0.4(10) . . . . ?
C51 C5 C81 C90 -0.3(9) . . . . ?
N6 C5 C81 C90 -179.0(5) . . . . ?
C86 C20 C83 C89 -1.1(10) . . . . ?
C21 C20 C83 C89 178.3(6) . . . . ?
C39 C34 C84 C105 1.2(9) . . . . ?
C46 C34 C84 C105 -176.8(6) . . . . ?
C72 C24 C85 C107 4.3(10) . . . . ?
C3 C24 C85 C107 -176.1(6) . . . . ?
C83 C20 C86 C63 -0.1(10) . . . . ?
C21 C20 C86 C63 -179.4(6) . . . . ?
C15 C63 C86 C20 1.0(10) . . . . ?
C37 C61 C87 N16 0.9(11) . . . . ?
C20 C83 C89 C15 1.3(10) . . . . ?
C63 C15 C89 C83 -0.5(9) . . . . ?
C28 C15 C89 C83 178.7(5) . . . . ?
C5 C81 C90 N5 -0.5(10) . . . . ?
C118 C19 C91 C96 2.8(12) . . . . ?
N7 C19 C91 C96 179.8(7) . . . . ?
C76 C39 C92 C112 -3.0(11) . . . . ?
C34 C39 C92 C112 -177.8(8) . . . . ?
C31 C73 C93 C116 1.6(11) . . . . ?
C117 C88 C94 C29 0.2(12) . . . . ?
C69 C29 C94 C88 -0.8(10) . . . . ?
C58 C29 C94 C88 177.3(7) . . . . ?
C40 C54 C95 C103 0.1(9) . . . . ?
C45 C54 C95 C103 -179.1(5) . . . . ?
C19 C91 C96 N8 0.4(13) . . . . ?
C26 C66 C97 N1 1.1(12) . . . . ?
C108 C82 C98 C25 0.2(12) . . . . ?
C68 C25 C98 C82 177.7(7) . . . . ?
C43 C25 C98 C82 -0.6(10) . . . . ?
C71 C10 C99 C106 -0.3(9) . . . . ?
C11 C10 C99 C106 179.4(5) . . . . ?
C47 C33 C100 C70 -0.9(9) . . . . ?
N10 C33 C100 C70 177.8(6) . . . . ?
N9 C70 C100 C33 -1.2(10) . . . . ?
C31 C40 C101 C116 -1.7(9) . . . . ?
C54 C40 C101 C116 177.1(6) . . . . ?
C31 C12 C103 C95 -3.8(9) . . . . ?
C30 C12 C103 C95 173.7(5) . . . . ?
C54 C95 C103 C12 3.1(9) . . . . ?
C43 C50 C104 C77 -1.3(9) . . . . ?
C52 C50 C104 C77 172.5(5) . . . . ?
C68 C77 C104 C50 3.3(9) . . . . ?
C76 C74 C105 C84 -2.9(9) . . . . ?
C65 C74 C105 C84 174.5(6) . . . . ?
C34 C84 C105 C74 0.4(10) . . . . ?
C119 C1 C106 C99 4.2(9) . . . . ?
C67 C1 C106 C99 -179.3(5) . . . . ?
C10 C99 C106 C1 -2.0(9) . . . . ?
C64 C6 C107 C85 0.2(10) . . . . ?
C2 C6 C107 C85 -178.9(6) . . . . ?
C24 C85 C107 C6 -3.4(11) . . . . ?
C43 C59 C108 C82 -0.5(13) . . . . ?
C98 C82 C108 C59 0.3(13) . . . . ?
C53 C17 C109 C57 0.2(10) . . . . ?
C4 C17 C109 C57 -179.9(6) . . . . ?
C23 C57 C109 C17 2.7(11) . . . . ?
C39 C76 C110 C115 -2.9(11) . . . . ?
C74 C76 C110 C115 177.2(7) . . . . ?
C61 C37 C111 C113 2.5(11) . . . . ?
N15 C37 C111 C113 -174.6(7) . . . . ?
C39 C92 C112 C115 3.0(14) . . . . ?
C37 C111 C113 N16 -2.9(14) . . . . ?
N1 C102 C114 C26 0.6(13) . . . . ?
C66 C26 C114 C102 0.8(11) . . . . ?
N2 C26 C114 C102 179.9(7) . . . . ?
C76 C110 C115 C112 2.7(13) . . . . ?
C92 C112 C115 C110 -2.8(15) . . . . ?
C40 C101 C116 C93 3.8(10) . . . . ?
C73 C93 C116 C101 -3.7(11) . . . . ?
C69 C79 C117 C88 2.6(11) . . . . ?
C94 C88 C117 C79 -1.1(12) . . . . ?
C91 C19 C118 C42 -3.7(10) . . . . ?
N7 C19 C118 C42 179.3(6) . . . . ?
N8 C42 C118 C19 1.5(10) . . . . ?
C10 C71 C119 C1 2.0(10) . . . . ?
C106 C1 C119 C71 -4.2(9) . . . . ?
C67 C1 C119 C71 179.4(5) . . . . ?
C7 C56 C120 N12 -0.2(11) . . . . ?
O2 C28 Cd1 O25 177.7(3) . . . . ?
O1 C28 Cd1 O25 -6.2(4) . . . . ?
C15 C28 Cd1 O25 113(9) . . . . ?
O2 C28 Cd1 O6 1.6(4) . . . . ?
O1 C28 Cd1 O6 177.7(3) . . . . ?
C15 C28 Cd1 O6 -63(9) . . . . ?
O2 C28 Cd1 N13 -90.7(3) . . . . ?
O1 C28 Cd1 N13 85.4(3) . . . . ?
C15 C28 Cd1 N13 -155(9) . . . . ?
O2 C28 Cd1 N1 93.9(3) . . . . ?
O1 C28 Cd1 N1 -90.0(3) . . . . ?
C15 C28 Cd1 N1 30(9) . . . . ?
O1 C28 Cd1 O2 176.1(5) . . . . ?
C15 C28 Cd1 O2 -64(9) . . . . ?
O2 C28 Cd1 O1 -176.1(5) . . . . ?
C15 C28 Cd1 O1 120(9) . . . . ?
O2 C28 Cd1 O5 13.7(7) . . . . ?
O1 C28 Cd1 O5 -170.2(4) . . . . ?
C15 C28 Cd1 O5 -51(9) . . . . ?
O3 C21 Cd2 N9 -94.0(3) . . . . ?
O4 C21 Cd2 N9 88.2(3) . . . . ?
C20 C21 Cd2 N9 -3(7) . . . . ?
O3 C21 Cd2 N5 84.0(3) . . . . ?
O4 C21 Cd2 N5 -93.8(3) . . . . ?
C20 C21 Cd2 N5 175(7) . . . . ?
O3 C21 Cd2 O26 -179.3(3) . . . . ?
O4 C21 Cd2 O26 3.0(4) . . . . ?
C20 C21 Cd2 O26 -88(7) . . . . ?
O4 C21 Cd2 O3 -177.8(5) . . . . ?
C20 C21 Cd2 O3 91(7) . . . . ?
O3 C21 Cd2 O9 -3.4(4) . . . 1_554 ?
O4 C21 Cd2 O9 178.8(3) . . . 1_554 ?
C20 C21 Cd2 O9 88(7) . . . 1_554 ?
O3 C21 Cd2 O4 177.8(5) . . . . ?
C20 C21 Cd2 O4 -91(7) . . . . ?
O3 C21 Cd2 O10 -9.7(8) . . . 1_554 ?
O4 C21 Cd2 O10 172.5(5) . . . 1_554 ?
C20 C21 Cd2 O10 82(7) . . . 1_554 ?
O13 C4 Cd3 N12 85.5(4) . . . . ?
O14 C4 Cd3 N12 -92.7(4) . . . . ?
C17 C4 Cd3 N12 -180(100) . . . . ?
O13 C4 Cd3 N8 -91.2(4) . . . 1_746 ?
O14 C4 Cd3 N8 90.5(4) . . . 1_746 ?
C17 C4 Cd3 N8 4(7) . . . 1_746 ?
O13 C4 Cd3 O28 -178.6(3) . . . . ?
O14 C4 Cd3 O28 3.2(4) . . . . ?
C17 C4 Cd3 O28 -84(7) . . . . ?
O14 C4 Cd3 O13 -178.3(6) . . . . ?
C17 C4 Cd3 O13 95(7) . . . . ?
O13 C4 Cd3 O8 -5.5(7) . . . 1_745 ?
O14 C4 Cd3 O8 176.2(4) . . . 1_745 ?
C17 C4 Cd3 O8 89(7) . . . 1_745 ?
O13 C4 Cd3 O7 -1.2(4) . . . 1_745 ?
O14 C4 Cd3 O7 -179.4(3) . . . 1_745 ?
C17 C4 Cd3 O7 94(7) . . . 1_745 ?
O13 C4 Cd3 O14 178.3(6) . . . . ?
C17 C4 Cd3 O14 -87(7) . . . . ?
O15 C9 Cd4 N16 -85.0(3) . . . . ?
O16 C9 Cd4 N16 93.9(3) . . . . ?
C23 C9 Cd4 N16 94(4) . . . . ?
O15 C9 Cd4 O27 1.1(4) . . . . ?
O16 C9 Cd4 O27 180.0(3) . . . . ?
C23 C9 Cd4 O27 180(100) . . . . ?
O15 C9 Cd4 N4 90.7(3) . . . 1_746 ?
O16 C9 Cd4 N4 -90.3(3) . . . 1_746 ?
C23 C9 Cd4 N4 -91(4) . . . 1_746 ?
O15 C9 Cd4 O16 -178.9(5) . . . . ?
C23 C9 Cd4 O16 0(4) . . . . ?
O15 C9 Cd4 O12 -177.0(3) . . . . ?
O16 C9 Cd4 O12 1.9(3) . . . . ?
C23 C9 Cd4 O12 2(4) . . . . ?
O15 C9 Cd4 O11 173.7(7) . . . . ?
O16 C9 Cd4 O11 -7.4(10) . . . . ?
C23 C9 Cd4 O11 -8(4) . . . . ?
O16 C9 Cd4 O15 178.9(5) . . . . ?
C23 C9 Cd4 O15 179(100) . . . . ?
C114 C102 N1 C97 -1.0(12) . . . . ?
C114 C102 N1 Cd1 178.1(6) . . . . ?
C66 C97 N1 C102 0.2(11) . . . . ?
C66 C97 N1 Cd1 -178.9(6) . . . . ?
O25 Cd1 N1 C102 -101.1(6) . . . . ?
O6 Cd1 N1 C102 125.3(6) . . . . ?
N13 Cd1 N1 C102 -74(2) . . . . ?
O2 Cd1 N1 C102 40.7(6) . . . . ?
O1 Cd1 N1 C102 -13.6(6) . . . . ?
O5 Cd1 N1 C102 177.2(6) . . . . ?
C28 Cd1 N1 C102 13.6(6) . . . . ?
O25 Cd1 N1 C97 77.9(5) . . . . ?
O6 Cd1 N1 C97 -55.6(5) . . . . ?
N13 Cd1 N1 C97 105(2) . . . . ?
O2 Cd1 N1 C97 -140.3(5) . . . . ?
O1 Cd1 N1 C97 165.5(5) . . . . ?
O5 Cd1 N1 C97 -3.8(5) . . . . ?
C28 Cd1 N1 C97 -167.3(5) . . . . ?
O19 C45 N2 C26 -5.1(11) . . . . ?
C54 C45 N2 C26 176.6(6) . . . . ?
C66 C26 N2 C45 179.3(7) . . . . ?
C114 C26 N2 C45 0.3(11) . . . . ?
O20 C30 N3 C13 2.1(10) . . . . ?
C12 C30 N3 C13 176.1(5) . . . . ?
C32 C13 N3 C30 -160.0(6) . . . . ?
C62 C13 N3 C30 20.2(9) . . . . ?
C62 C22 N4 C35 2.6(9) . . . . ?
C62 C22 N4 Cd4 177.8(5) . . . 1_364 ?
C32 C35 N4 C22 -0.4(8) . . . . ?
C32 C35 N4 Cd4 -175.9(5) . . . 1_364 ?
C81 C90 N5 C80 1.3(9) . . . . ?
C81 C90 N5 Cd2 -176.0(5) . . . . ?
C51 C80 N5 C90 -1.2(9) . . . . ?
C51 C80 N5 Cd2 176.3(5) . . . . ?
N9 Cd2 N5 C90 -104(2) . . . . ?
O26 Cd2 N5 C90 -7.4(5) . . . . ?
O3 Cd2 N5 C90 133.2(5) . . . . ?
O9 Cd2 N5 C90 -141.4(5) 1_554 . . . ?
O4 Cd2 N5 C90 79.4(5) . . . . ?
O10 Cd2 N5 C90 -88.0(5) 1_554 . . . ?
C21 Cd2 N5 C90 106.6(5) . . . . ?
N9 Cd2 N5 C80 78(3) . . . . ?
O26 Cd2 N5 C80 175.3(4) . . . . ?
O3 Cd2 N5 C80 -44.0(4) . . . . ?
O9 Cd2 N5 C80 41.4(4) 1_554 . . . ?
O4 Cd2 N5 C80 -97.9(4) . . . . ?
O10 Cd2 N5 C80 94.8(4) 1_554 . . . ?
C21 Cd2 N5 C80 -70.6(4) . . . . ?
O17 C52 N6 C5 10.2(8) . . . . ?
C50 C52 N6 C5 178.6(5) . . . . ?
C51 C5 N6 C52 33.1(8) . . . . ?
C81 C5 N6 C52 -148.3(5) . . . . ?
O18 C44 N7 C19 5.1(10) . . . . ?
C68 C44 N7 C19 176.2(6) . . . . ?
C118 C19 N7 C44 -131.6(7) . . . . ?
C91 C19 N7 C44 51.4(10) . . . . ?
C91 C96 N8 C42 -2.6(11) . . . . ?
C91 C96 N8 Cd3 175.0(6) . . . 1_364 ?
C118 C42 N8 C96 1.7(10) . . . . ?
C118 C42 N8 Cd3 -175.9(5) . . . 1_364 ?
C47 C38 N9 C70 -1.1(9) . . . . ?
C47 C38 N9 Cd2 174.7(5) . . . . ?
C100 C70 N9 C38 2.2(9) . . . . ?
C100 C70 N9 Cd2 -173.5(5) . . . . ?
N5 Cd2 N9 C38 45(3) . . . . ?
O26 Cd2 N9 C38 -52.3(5) . . . . ?
O3 Cd2 N9 C38 167.3(5) . . . . ?
O9 Cd2 N9 C38 81.9(5) 1_554 . . . ?
O4 Cd2 N9 C38 -138.7(5) . . . . ?
O10 Cd2 N9 C38 28.6(5) 1_554 . . . ?
C21 Cd2 N9 C38 -166.0(5) . . . . ?
N5 Cd2 N9 C70 -140(2) . . . . ?
O26 Cd2 N9 C70 123.2(5) . . . . ?
O3 Cd2 N9 C70 -17.2(5) . . . . ?
O9 Cd2 N9 C70 -102.6(5) 1_554 . . . ?
O4 Cd2 N9 C70 36.8(5) . . . . ?
O10 Cd2 N9 C70 -155.9(5) 1_554 . . . ?
C21 Cd2 N9 C70 9.5(5) . . . . ?
O21 C78 N10 C33 3.0(11) . . . . ?
C36 C78 N10 C33 179.3(5) . . . . ?
C100 C33 N10 C78 -145.8(6) . . . . ?
C47 C33 N10 C78 32.9(9) . . . . ?
O22 C14 N11 C7 3.9(8) . . . . ?
C58 C14 N11 C7 179.5(5) . . . . ?
C56 C7 N11 C14 29.3(8) . . . . ?
C60 C7 N11 C14 -151.6(5) . . . . ?
C56 C120 N12 C75 -1.1(10) . . . . ?
C56 C120 N12 Cd3 175.5(5) . . . . ?
C60 C75 N12 C120 1.0(9) . . . . ?
C60 C75 N12 Cd3 -175.3(4) . . . . ?
N8 Cd3 N12 C120 36(3) 1_746 . . . ?
O28 Cd3 N12 C120 -170.6(4) . . . . ?
O13 Cd3 N12 C120 -32.8(4) . . . . ?
O8 Cd3 N12 C120 103.3(4) 1_745 . . . ?
O7 Cd3 N12 C120 49.8(4) 1_745 . . . ?
O14 Cd3 N12 C120 -86.6(4) . . . . ?
C4 Cd3 N12 C120 -58.8(5) . . . . ?
N8 Cd3 N12 C75 -148(3) 1_746 . . . ?
O28 Cd3 N12 C75 5.7(5) . . . . ?
O13 Cd3 N12 C75 143.5(5) . . . . ?
O8 Cd3 N12 C75 -80.4(5) 1_745 . . . ?
O7 Cd3 N12 C75 -133.9(5) 1_745 . . . ?
O14 Cd3 N12 C75 89.7(5) . . . . ?
C4 Cd3 N12 C75 117.5(5) . . . . ?
C16 C27 N13 C41 -0.6(8) . . . . ?
C16 C27 N13 Cd1 -178.4(4) . . . . ?
C48 C41 N13 C27 1.7(9) . . . . ?
C48 C41 N13 Cd1 179.3(5) . . . . ?
O25 Cd1 N13 C27 129.6(4) . . . . ?
O6 Cd1 N13 C27 -96.7(4) . . . . ?
N1 Cd1 N13 C27 102(2) . . . . ?
O2 Cd1 N13 C27 -12.0(4) . . . . ?
O1 Cd1 N13 C27 42.2(4) . . . . ?
O5 Cd1 N13 C27 -148.7(4) . . . . ?
C28 Cd1 N13 C27 15.1(4) . . . . ?
O25 Cd1 N13 C41 -47.9(5) . . . . ?
O6 Cd1 N13 C41 85.8(5) . . . . ?
N1 Cd1 N13 C41 -75(2) . . . . ?
O2 Cd1 N13 C41 170.5(5) . . . . ?
O1 Cd1 N13 C41 -135.3(5) . . . . ?
O5 Cd1 N13 C41 33.8(5) . . . . ?
C28 Cd1 N13 C41 -162.4(5) . . . . ?
O23 C46 N14 C8 3.0(10) . . . . ?
C34 C46 N14 C8 -177.9(5) . . . . ?
C16 C8 N14 C46 178.5(6) . . . . ?
C48 C8 N14 C46 -2.2(9) . . . . ?
O24 C65 N15 C37 -5.1(11) . . . . ?
C74 C65 N15 C37 177.5(6) . . . . ?
C61 C37 N15 C65 156.9(6) . . . . ?
C111 C37 N15 C65 -26.0(10) . . . . ?
C111 C113 N16 C87 2.1(12) . . . . ?
C111 C113 N16 Cd4 169.7(7) . . . . ?
C61 C87 N16 C113 -1.0(10) . . . . ?
C61 C87 N16 Cd4 -168.5(5) . . . . ?
O27 Cd4 N16 C113 -73.6(6) . . . . ?
N4 Cd4 N16 C113 -71(2) 1_746 . . . ?
O16 Cd4 N16 C113 60.8(6) . . . . ?
O12 Cd4 N16 C113 150.9(6) . . . . ?
O11 Cd4 N16 C113 -156.3(6) . . . . ?
O15 Cd4 N16 C113 7.2(6) . . . . ?
C9 Cd4 N16 C113 33.7(6) . . . . ?
O27 Cd4 N16 C87 93.1(5) . . . . ?
N4 Cd4 N16 C87 96(2) 1_746 . . . ?
O16 Cd4 N16 C87 -132.4(5) . . . . ?
O12 Cd4 N16 C87 -42.4(5) . . . . ?
O11 Cd4 N16 C87 10.4(5) . . . . ?
O15 Cd4 N16 C87 173.9(5) . . . . ?
C9 Cd4 N16 C87 -159.6(5) . . . . ?
O2 C28 O1 Cd1 4.1(6) . . . . ?
C15 C28 O1 Cd1 -176.7(4) . . . . ?
O25 Cd1 O1 C28 174.3(3) . . . . ?
O6 Cd1 O1 C28 -3.3(4) . . . . ?
N13 Cd1 O1 C28 -94.9(3) . . . . ?
N1 Cd1 O1 C28 89.1(3) . . . . ?
O2 Cd1 O1 C28 -2.2(3) . . . . ?
O5 Cd1 O1 C28 165.3(6) . . . . ?
O1 C28 O2 Cd1 -4.2(6) . . . . ?
C15 C28 O2 Cd1 176.6(4) . . . . ?
O25 Cd1 O2 C28 -3.3(4) . . . . ?
O6 Cd1 O2 C28 -178.5(3) . . . . ?
N13 Cd1 O2 C28 90.2(3) . . . . ?
N1 Cd1 O2 C28 -85.6(3) . . . . ?
O1 Cd1 O2 C28 2.2(3) . . . . ?
O5 Cd1 O2 C28 -174.3(3) . . . . ?
O4 C21 O3 Cd2 2.4(6) . . . . ?
C20 C21 O3 Cd2 -175.4(4) . . . . ?
N9 Cd2 O3 C21 86.9(3) . . . . ?
N5 Cd2 O3 C21 -96.4(3) . . . . ?
O26 Cd2 O3 C21 1.0(4) . . . . ?
O9 Cd2 O3 C21 176.8(3) 1_554 . . . ?
O4 Cd2 O3 C21 -1.3(3) . . . . ?
O10 Cd2 O3 C21 176.3(3) 1_554 . . . ?
O3 C21 O4 Cd2 -2.4(6) . . . . ?
C20 C21 O4 Cd2 175.4(4) . . . . ?
N9 Cd2 O4 C21 -92.0(3) . . . . ?
N5 Cd2 O4 C21 87.7(3) . . . . ?
O26 Cd2 O4 C21 -177.3(3) . . . . ?
O3 Cd2 O4 C21 1.2(3) . . . . ?
O9 Cd2 O4 C21 -1.7(4) 1_554 . . . ?
O10 Cd2 O4 C21 -171.5(5) 1_554 . . . ?
O6 C11 O5 Cd1 2.4(5) . . . . ?
C10 C11 O5 Cd1 -176.1(4) . . . . ?
O25 Cd1 O5 C11 179.0(3) . . . . ?
O6 Cd1 O5 C11 -1.4(3) . . . . ?
N13 Cd1 O5 C11 88.6(3) . . . . ?
N1 Cd1 O5 C11 -95.7(3) . . . . ?
O2 Cd1 O5 C11 -6.6(4) . . . . ?
O1 Cd1 O5 C11 -171.9(6) . . . . ?
C28 Cd1 O5 C11 -15.6(7) . . . . ?
O5 C11 O6 Cd1 -2.7(6) . . . . ?
C10 C11 O6 Cd1 175.8(4) . . . . ?
O25 Cd1 O6 C11 1.9(4) . . . . ?
N13 Cd1 O6 C11 -90.4(3) . . . . ?
N1 Cd1 O6 C11 88.1(3) . . . . ?
O2 Cd1 O6 C11 177.8(3) . . . . ?
O1 Cd1 O6 C11 178.6(3) . . . . ?
O5 Cd1 O6 C11 1.4(3) . . . . ?
C28 Cd1 O6 C11 177.0(3) . . . . ?
O8 C67 O7 Cd3 2.7(5) . . . 1_365 ?
C1 C67 O7 Cd3 -178.8(4) . . . 1_365 ?
O7 C67 O8 Cd3 -2.7(5) . . . 1_365 ?
C1 C67 O8 Cd3 178.8(4) . . . 1_365 ?
O10 C2 O9 Cd2 0.0(5) . . . 1_556 ?
C6 C2 O9 Cd2 -179.2(4) . . . 1_556 ?
O9 C2 O10 Cd2 0.0(5) . . . 1_556 ?
C6 C2 O10 Cd2 179.2(4) . . . 1_556 ?
O12 C3 O11 Cd4 0.4(5) . . . . ?
C24 C3 O11 Cd4 -179.7(4) . . . . ?
N16 Cd4 O11 C3 -91.4(3) . . . . ?
O27 Cd4 O11 C3 -177.0(3) . . . . ?
N4 Cd4 O11 C3 93.0(3) 1_746 . . . ?
O16 Cd4 O11 C3 4.5(4) . . . . ?
O12 Cd4 O11 C3 -0.2(3) . . . . ?
O15 Cd4 O11 C3 -179.8(4) . . . . ?
C9 Cd4 O11 C3 10.1(10) . . . . ?
O11 C3 O12 Cd4 -0.4(5) . . . . ?
C24 C3 O12 Cd4 179.7(4) . . . . ?
N16 Cd4 O12 C3 89.4(3) . . . . ?
O27 Cd4 O12 C3 4.9(4) . . . . ?
N4 Cd4 O12 C3 -87.7(3) 1_746 . . . ?
O16 Cd4 O12 C3 -176.9(3) . . . . ?
O11 Cd4 O12 C3 0.2(3) . . . . ?
O15 Cd4 O12 C3 -179.9(3) . . . . ?
C9 Cd4 O12 C3 -177.7(3) . . . . ?
O14 C4 O13 Cd3 1.8(6) . . . . ?
C17 C4 O13 Cd3 -174.8(5) . . . . ?
N12 Cd3 O13 C4 -94.7(4) . . . . ?
N8 Cd3 O13 C4 88.3(4) 1_746 . . . ?
O28 Cd3 O13 C4 2.0(5) . . . . ?
O8 Cd3 O13 C4 177.6(3) 1_745 . . . ?
O7 Cd3 O13 C4 178.9(4) 1_745 . . . ?
O14 Cd3 O13 C4 -1.0(3) . . . . ?
O13 C4 O14 Cd3 -1.7(6) . . . . ?
C17 C4 O14 Cd3 175.0(5) . . . . ?
N12 Cd3 O14 C4 88.4(4) . . . . ?
N8 Cd3 O14 C4 -88.9(4) 1_746 . . . ?
O28 Cd3 O14 C4 -177.0(4) . . . . ?
O13 Cd3 O14 C4 0.9(3) . . . . ?
O8 Cd3 O14 C4 -173.3(7) 1_745 . . . ?
O7 Cd3 O14 C4 0.8(4) 1_745 . . . ?
O16 C9 O15 Cd4 -1.1(5) . . . . ?
C23 C9 O15 Cd4 -179.9(4) . . . . ?
N16 Cd4 O15 C9 95.5(3) . . . . ?
O27 Cd4 O15 C9 -179.0(3) . . . . ?
N4 Cd4 O15 C9 -88.8(3) 1_746 . . . ?
O16 Cd4 O15 C9 0.6(3) . . . . ?
O12 Cd4 O15 C9 4.4(4) . . . . ?
O11 Cd4 O15 C9 -176.1(4) . . . . ?
O15 C9 O16 Cd4 1.2(6) . . . . ?
C23 C9 O16 Cd4 180.0(4) . . . . ?
N16 Cd4 O16 C9 -87.6(3) . . . . ?
O27 Cd4 O16 C9 0.0(4) . . . . ?
N4 Cd4 O16 C9 89.2(3) 1_746 . . . ?
O12 Cd4 O16 C9 -178.4(3) . . . . ?
O11 Cd4 O16 C9 177.9(3) . . . . ?
O15 Cd4 O16 C9 -0.6(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         1.010
_refine_diff_density_min         -0.823
_refine_diff_density_rms         0.104
_database_code_depnum_ccdc_archive 'CCDC 982328'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_s2012031234_1_0m

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C90 H57 N15 O24 Zn3'
_chemical_formula_weight         1928.62

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'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   Pbca

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

_cell_length_a                   27.665(11)
_cell_length_b                   21.903(7)
_cell_length_c                   29.854(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     18090(11)
_cell_formula_units_Z            8
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    7864
_cell_measurement_theta_min      2.21
_cell_measurement_theta_max      25.37

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.11
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.416
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             7872
_exptl_absorpt_coefficient_mu    0.872
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8246
_exptl_absorpt_correction_T_max  0.9102
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            74339
_diffrn_reflns_av_R_equivalents  0.1122
_diffrn_reflns_av_sigmaI/netI    0.1021
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_theta_min         1.81
_diffrn_reflns_theta_max         25.00
_reflns_number_total             15890
_reflns_number_gt                8361
_reflns_threshold_expression     >2sigma(I)

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

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1050P)²+0.0000P] 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     SHELXL
_refine_ls_extinction_coef       0.000016(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         15890
_refine_ls_number_parameters     1190
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.1380
_refine_ls_R_factor_gt           0.0766
_refine_ls_wR_factor_ref         0.2179
_refine_ls_wR_factor_gt          0.1852
_refine_ls_goodness_of_fit_ref   0.977
_refine_ls_restrained_S_all      0.985
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.2335(3) -0.1407(3) 1.11660(17) 0.0504(17) Uani 1 1 d . . .
C2 C 0.6500(3) 0.2413(3) 1.00844(18) 0.068(2) Uani 1 1 d . . .
C3 C 0.3329(2) 0.3304(3) 0.96066(17) 0.0468(16) Uani 1 1 d . . .
C4 C 0.5538(3) -0.1384(3) 1.11778(16) 0.0453(16) Uani 1 1 d . . .
C5 C 0.5985(3) -0.0995(3) 1.11412(19) 0.0521(17) Uani 1 1 d . . .
C6 C 0.4741(3) -0.2155(3) 1.12760(19) 0.0554(18) Uani 1 1 d . . .
H6 H 0.4481 -0.2420 1.1309 0.066 Uiso 1 1 calc R . .
C7 C 0.3305(3) 0.2285(3) 1.00132(19) 0.063(2) Uani 1 1 d . . .
C8 C 0.0633(3) 0.0961(3) 1.01465(19) 0.063(2) Uani 1 1 d . . .
H8 H 0.0918 0.1089 1.0010 0.076 Uiso 1 1 calc R . .
C9 C 0.4171(3) -0.1291(3) 1.14141(18) 0.0546(18) Uani 1 1 d . . .
C10 C -0.1126(3) -0.1020(3) 1.13500(17) 0.0508(17) Uani 1 1 d . . .
C11 C -0.0224(3) 0.0983(3) 1.0222(2) 0.0586(18) Uani 1 1 d . . .
H11 H -0.0527 0.1128 1.0137 0.070 Uiso 1 1 calc R . .
C12 C 0.6684(3) 0.1378(3) 1.03280(16) 0.0501(17) Uani 1 1 d . . .
C13 C 0.0034(3) 0.3703(3) 0.91748(19) 0.0578(19) Uani 1 1 d . . .
C14 C 0.0247(3) 0.5143(3) 0.7184(2) 0.063(2) Uani 1 1 d . . .
H14 H 0.0221 0.5566 0.7189 0.076 Uiso 1 1 calc R . .
C15 C -0.0704(3) -0.0600(3) 1.12937(18) 0.0565(19) Uani 1 1 d . . .
C16 C 0.6618(3) 0.4104(3) 0.86288(17) 0.0570(19) Uani 1 1 d . . .
C17 C 0.6896(3) 0.3789(3) 0.93968(16) 0.0474(16) Uani 1 1 d . . .
C18 C 0.2793(3) -0.1064(3) 1.10582(19) 0.0530(17) Uani 1 1 d . . .
C19 C -0.1066(3) -0.1639(3) 1.13540(17) 0.0511(17) Uani 1 1 d . . .
H19 H -0.0763 -0.1816 1.1323 0.061 Uiso 1 1 calc R . .
C20 C -0.2534(4) -0.0863(6) 1.1451(2) 0.101(4) Uani 1 1 d . . .
C21 C 0.3161(3) 0.3324(3) 0.88034(17) 0.0507(17) Uani 1 1 d . . .
C22 C 0.3720(4) 0.0281(3) 1.0494(3) 0.098(3) Uani 1 1 d . . .
H22 H 0.3799 -0.0112 1.0401 0.118 Uiso 1 1 calc R . .
C23 C 0.0985(3) -0.1132(3) 1.1343(2) 0.0542(18) Uani 1 1 d . . .
C24 C 0.1878(3) -0.1125(3) 1.11878(16) 0.0492(17) Uani 1 1 d . . .
H24 H 0.1851 -0.0715 1.1110 0.059 Uiso 1 1 calc R . .
C25 C 0.3095(3) 0.2718(3) 0.88082(18) 0.0568(19) Uani 1 1 d . . .
H25 H 0.3013 0.2519 0.8544 0.068 Uiso 1 1 calc R . .
C26 C 0.6647(3) 0.3645(3) 0.89849(17) 0.0542(19) Uani 1 1 d . . .
C27 C 0.1467(3) -0.1437(3) 1.13210(17) 0.0449(16) Uani 1 1 d . . .
C28 C 0.4677(3) -0.1529(3) 1.13291(17) 0.0478(17) Uani 1 1 d . . .
C29 C 0.6716(3) 0.3900(3) 0.74169(19) 0.068(2) Uani 1 1 d . . .
H29 H 0.6755 0.3478 0.7422 0.082 Uiso 1 1 calc R . .
C30 C 0.5087(3) -0.1162(3) 1.12826(18) 0.0492(16) Uani 1 1 d . . .
H30 H 0.5053 -0.0743 1.1325 0.059 Uiso 1 1 calc R . .
C31 C -0.0029(3) 0.4015(3) 0.83622(19) 0.062(2) Uani 1 1 d . . .
C32 C 0.3876(3) 0.4856(3) 0.72482(19) 0.065(2) Uani 1 1 d . . .
H32 H 0.4169 0.5013 0.7148 0.078 Uiso 1 1 calc R . .
C33 C 0.7112(3) 0.3506(3) 1.01503(17) 0.068(2) Uani 1 1 d . . .
H33 H 0.7092 0.3238 1.0391 0.081 Uiso 1 1 calc R . .
C34 C 0.0242(3) 0.4212(3) 0.75862(18) 0.0557(18) Uani 1 1 d . . .
C35 C -0.0096(3) 0.2640(3) 0.9379(2) 0.0615(19) Uani 1 1 d . . .
C36 C 0.0635(3) 0.0507(3) 1.04714(19) 0.0555(17) Uani 1 1 d . . .
H36 H 0.0932 0.0341 1.0553 0.067 Uiso 1 1 calc R . .
C37 C 0.7033(3) 0.0488(3) 1.0628(2) 0.068(2) Uani 1 1 d . . .
H37 H 0.7288 0.0212 1.0629 0.081 Uiso 1 1 calc R . .
C38 C 0.3273(3) 0.2661(3) 0.95947(17) 0.0514(17) Uani 1 1 d . . .
C39 C 0.3309(3) 0.4277(3) 0.9238(2) 0.063(2) Uani 1 1 d . . .
H39 H 0.3273 0.4507 0.8978 0.076 Uiso 1 1 calc R . .
C40 C 0.0187(3) 0.1220(3) 1.00308(19) 0.0538(18) Uani 1 1 d . . .
C41 C 0.3469(3) 0.4231(3) 1.0015(2) 0.067(2) Uani 1 1 d . . .
H41 H 0.3543 0.4431 1.0281 0.081 Uiso 1 1 calc R . .
C42 C 0.6650(3) 0.4211(3) 0.78040(17) 0.0498(17) Uani 1 1 d . . .
C43 C -0.1597(3) -0.0785(3) 1.13886(18) 0.0569(19) Uani 1 1 d . . .
H43 H -0.1634 -0.0363 1.1383 0.068 Uiso 1 1 calc R . .
C44 C 0.0172(3) 0.4294(3) 0.9316(2) 0.076(3) Uani 1 1 d . . .
H44 H 0.0184 0.4607 0.9106 0.091 Uiso 1 1 calc R . .
C45 C 0.1512(3) -0.2041(3) 1.14555(19) 0.0549(18) Uani 1 1 d . . .
H45 H 0.1246 -0.2258 1.1560 0.066 Uiso 1 1 calc R . .
C46 C 0.0285(4) 0.4416(3) 0.9738(2) 0.086(3) Uani 1 1 d . . .
H46 H 0.0380 0.4810 0.9815 0.103 Uiso 1 1 calc R . .
C47 C 0.3865(3) 0.4578(3) 0.7659(2) 0.067(2) Uani 1 1 d . . .
H47 H 0.4142 0.4558 0.7835 0.080 Uiso 1 1 calc R . .
C48 C -0.1489(3) -0.1999(3) 1.14080(19) 0.0550(18) Uani 1 1 d . . .
C49 C 0.0219(3) 0.4831(3) 0.75850(19) 0.064(2) Uani 1 1 d . . .
H49 H 0.0183 0.5044 0.7853 0.077 Uiso 1 1 calc R . .
C50 C 0.3147(3) 0.2373(3) 0.92045(19) 0.0565(19) Uani 1 1 d . . .
H50 H 0.3096 0.1954 0.9201 0.068 Uiso 1 1 calc R . .
C51 C 0.0027(3) 0.3242(3) 0.9507(2) 0.0602(19) Uani 1 1 d . . .
C52 C 0.3606(3) 0.1295(3) 1.02894(19) 0.066(2) Uani 1 1 d . . .
C53 C 0.3265(3) 0.3639(3) 0.92108(17) 0.0492(17) Uani 1 1 d . . .
C54 C 0.7382(4) 0.4010(4) 1.0190(2) 0.086(3) Uani 1 1 d . . .
H54 H 0.7543 0.4087 1.0458 0.103 Uiso 1 1 calc R . .
C55 C 0.3073(3) 0.4694(4) 0.7141(2) 0.080(3) Uani 1 1 d . . .
H55 H 0.2797 0.4738 0.6966 0.096 Uiso 1 1 calc R . .
C56 C 0.7040(3) 0.0951(3) 1.03201(19) 0.067(2) Uani 1 1 d . . .
H56 H 0.7285 0.0973 1.0108 0.081 Uiso 1 1 calc R . .
C57 C 0.6584(3) 0.2829(3) 0.96968(17) 0.059(2) Uani 1 1 d . . .
C58 C 0.6306(3) 0.1315(3) 1.0637(2) 0.068(2) Uani 1 1 d . . .
H58 H 0.6052 0.1592 1.0647 0.082 Uiso 1 1 calc R . .
C59 C 0.5191(3) -0.2378(3) 1.1175(2) 0.0537(18) Uani 1 1 d . . .
C60 C 0.6587(3) 0.4823(3) 0.77773(17) 0.073(3) Uani 1 1 d . . .
H60 H 0.6543 0.5056 0.8034 0.088 Uiso 1 1 calc R . .
C61 C 0.6861(3) 0.3372(3) 0.97575(16) 0.0542(19) Uani 1 1 d . . .
C62 C 0.6400(3) 0.3117(3) 0.89428(18) 0.061(2) Uani 1 1 d . . .
H62 H 0.6245 0.3027 0.8674 0.073 Uiso 1 1 calc R . .
C63 C -0.2012(3) -0.1141(4) 1.14353(18) 0.064(2) Uani 1 1 d . . .
C64 C 0.3032(3) 0.4409(4) 0.7546(2) 0.085(3) Uani 1 1 d . . .
H64 H 0.2733 0.4270 0.7644 0.102 Uiso 1 1 calc R . .
C65 C 0.3567(4) 0.0924(4) 1.1020(2) 0.109(3) Uani 1 1 d U . .
H65 H 0.3543 0.1017 1.1323 0.130 Uiso 1 1 calc R . .
C66 C 0.6726(3) 0.4206(3) 0.70195(18) 0.070(2) Uani 1 1 d . . .
H66 H 0.6781 0.3984 0.6759 0.084 Uiso 1 1 calc R . .
C67 C 0.2380(3) -0.2019(3) 1.1271(2) 0.064(2) Uani 1 1 d . . .
H67 H 0.2672 -0.2226 1.1238 0.076 Uiso 1 1 calc R . .
C68 C -0.0151(3) 0.2158(3) 0.9738(3) 0.067(2) Uani 1 1 d . . .
C69 C 0.0357(3) 0.4269(3) 0.67980(19) 0.073(2) Uani 1 1 d . . .
H69 H 0.0414 0.4065 0.6530 0.088 Uiso 1 1 calc R . .
C70 C 0.6326(3) 0.0831(3) 1.0923(2) 0.068(2) Uani 1 1 d . . .
H70 H 0.6079 0.0785 1.1131 0.081 Uiso 1 1 calc R . .
C71 C 0.3085(3) 0.3621(3) 0.8352(2) 0.064(2) Uani 1 1 d . . .
C72 C 0.5595(3) -0.2011(3) 1.11184(18) 0.0547(17) Uani 1 1 d . . .
H72 H 0.5894 -0.2177 1.1044 0.066 Uiso 1 1 calc R . .
C73 C 0.1964(3) -0.2311(3) 1.1431(2) 0.0585(18) Uani 1 1 d . . .
C74 C 0.0132(3) 0.3394(4) 0.9958(2) 0.078(3) Uani 1 1 d . . .
H74 H 0.0110 0.3096 1.0179 0.094 Uiso 1 1 calc R . .
C75 C 0.0326(3) 0.3929(3) 0.7181(2) 0.077(3) Uani 1 1 d . . .
H75 H 0.0362 0.3507 0.7169 0.093 Uiso 1 1 calc R . .
C76 C -0.0174(3) 0.2498(3) 0.8956(2) 0.067(2) Uani 1 1 d . . .
H76 H -0.0246 0.2096 0.8879 0.081 Uiso 1 1 calc R . .
C77 C -0.0187(3) 0.0527(3) 1.0542(2) 0.0581(19) Uani 1 1 d . . .
H77 H -0.0468 0.0375 1.0671 0.070 Uiso 1 1 calc R . .
C78 C 0.6591(3) 0.5088(3) 0.73658(18) 0.075(3) Uani 1 1 d . . .
H78 H 0.6540 0.5507 0.7352 0.090 Uiso 1 1 calc R . .
C79 C 0.0263(4) 0.3970(4) 1.0069(2) 0.104(4) Uani 1 1 d . . .
H79 H 0.0339 0.4066 1.0364 0.125 Uiso 1 1 calc R . .
C80 C -0.0149(3) 0.2948(3) 0.8615(2) 0.063(2) Uani 1 1 d . . .
H80 H -0.0199 0.2838 0.8318 0.076 Uiso 1 1 calc R . .
C81 C -0.0053(3) 0.3536(3) 0.87215(19) 0.0558(18) Uani 1 1 d . . .
C82 C 0.7427(3) 0.4418(3) 0.9838(2) 0.081(3) Uani 1 1 d . . .
H82 H 0.7617 0.4765 0.9870 0.098 Uiso 1 1 calc R . .
C83 C 0.3430(3) 0.3626(3) 1.00088(19) 0.061(2) Uani 1 1 d . . .
H83 H 0.3469 0.3409 1.0274 0.073 Uiso 1 1 calc R . .
C84 C 0.3399(3) 0.4564(3) 0.9622(2) 0.072(2) Uani 1 1 d . . .
H84 H 0.3416 0.4988 0.9629 0.086 Uiso 1 1 calc R . .
C85 C 0.6375(3) 0.2704(3) 0.93003(18) 0.071(2) Uani 1 1 d . . .
H85 H 0.6211 0.2337 0.9263 0.085 Uiso 1 1 calc R . .
C86 C 0.3536(4) 0.1409(4) 1.0718(3) 0.117(3) Uani 1 1 d U . .
H86 H 0.3468 0.1803 1.0817 0.140 Uiso 1 1 calc R . .
C87 C 0.3436(3) 0.4330(3) 0.78086(19) 0.0528(17) Uani 1 1 d . . .
C88 C 0.7192(3) 0.4307(3) 0.9446(2) 0.069(2) Uani 1 1 d . . .
H88 H 0.7227 0.4578 0.9208 0.083 Uiso 1 1 calc R . .
C89 C -0.1944(3) -0.1762(4) 1.1443(2) 0.068(2) Uani 1 1 d . . .
H89 H -0.2208 -0.2022 1.1472 0.082 Uiso 1 1 calc R . .
C90 C 0.3713(4) 0.0731(4) 1.0174(2) 0.101(3) Uani 1 1 d . . .
H90 H 0.3784 0.0638 0.9878 0.122 Uiso 1 1 calc R . .
N1 N 0.3627(2) 0.0361(2) 1.09158(16) 0.0630(17) Uani 1 1 d . . .
N2 N 0.3554(2) 0.1750(2) 0.99592(15) 0.0603(16) Uani 1 1 d . . .
H2 H 0.3689 0.1685 0.9704 0.072 Uiso 1 1 d R . .
N3 N 0.3428(2) 0.4031(2) 0.82202(15) 0.0598(16) Uani 1 1 d . . .
H3 H 0.3656 0.4112 0.8406 0.072 Uiso 1 1 d R . .
N4 N 0.3492(2) 0.4913(2) 0.69836(15) 0.0511(14) Uani 1 1 d . . .
N5 N 0.2006(3) -0.2945(3) 1.1589(3) 0.086(2) Uani 1 1 d . . .
N6 N 0.0243(2) 0.0294(2) 1.06724(15) 0.0442(13) Uani 1 1 d . . .
N7 N 0.0180(2) 0.1708(2) 0.97377(15) 0.0647(17) Uani 1 1 d . . .
H7 H 0.0405 0.1726 0.9539 0.078 Uiso 1 1 d R . .
N8 N 0.0193(2) 0.3850(2) 0.79705(16) 0.0648(17) Uani 1 1 d . . .
H8A H 0.0314 0.3488 0.7959 0.078 Uiso 1 1 d R . .
N9 N 0.0311(2) 0.4865(2) 0.67849(14) 0.0515(14) Uani 1 1 d . . .
N10 N -0.1427(4) -0.2653(3) 1.1439(2) 0.084(2) Uani 1 1 d . . .
N11 N 0.6688(2) 0.0413(2) 1.09213(15) 0.0501(13) Uani 1 1 d . . .
N12 N 0.6698(2) 0.1855(2) 1.00201(14) 0.0613(17) Uani 1 1 d . . .
H12 H 0.6844 0.1790 0.9771 0.074 Uiso 1 1 d R . .
N13 N 0.6657(2) 0.3880(2) 0.82042(14) 0.0590(16) Uani 1 1 d . . .
H13 H 0.6691 0.3491 0.8180 0.071 Uiso 1 1 d R . .
N14 N 0.6661(2) 0.4797(2) 0.69842(14) 0.0489(14) Uani 1 1 d . . .
N15 N 0.5248(3) -0.3038(3) 1.1131(2) 0.0738(19) Uani 1 1 d . . .
O1 O 0.28687(18) -0.06011(19) 1.13047(13) 0.0620(13) Uani 1 1 d . . .
O2 O 0.3075(2) -0.1232(2) 1.07617(14) 0.0795(16) Uani 1 1 d . . .
O3 O 0.08895(18) -0.07231(18) 1.10584(13) 0.0579(12) Uani 1 1 d . . .
O4 O 0.0685(2) -0.1267(2) 1.16462(15) 0.0746(15) Uani 1 1 d . . .
O5 O 0.2384(3) -0.3211(3) 1.1517(3) 0.128(3) Uani 1 1 d . . .
O6 O 0.1656(3) -0.3164(2) 1.1786(2) 0.103(2) Uani 1 1 d . . .
O7 O 0.41315(18) -0.07313(19) 1.13344(14) 0.0632(13) Uani 1 1 d . . .
O8 O 0.3849(2) -0.1621(2) 1.15549(18) 0.0856(16) Uani 1 1 d . . .
O9 O 0.6017(2) -0.0575(2) 1.14280(14) 0.0710(14) Uani 1 1 d . . .
O10 O 0.6299(2) -0.1099(2) 1.08554(16) 0.0737(15) Uani 1 1 d . . .
O11 O 0.5658(3) -0.3250(2) 1.1156(2) 0.103(2) Uani 1 1 d . . .
O12 O 0.4882(3) -0.3327(2) 1.1075(2) 0.102(2) Uani 1 1 d . . .
O13 O -0.02953(18) -0.08454(19) 1.11735(14) 0.0584(12) Uani 1 1 d . . .
O14 O -0.0754(2) -0.00517(19) 1.13673(13) 0.0716(16) Uani 1 1 d . . .
O15 O -0.2564(4) -0.0357(5) 1.1354(2) 0.171(5) Uani 1 1 d . . .
O16 O -0.2855(3) -0.1188(5) 1.1609(4) 0.178(5) Uani 1 1 d . . .
O17 O -0.1789(3) -0.2958(3) 1.1443(3) 0.156(4) Uani 1 1 d . . .
O18 O -0.1022(3) -0.2862(3) 1.1460(2) 0.105(2) Uani 1 1 d . . .
O19 O 0.6268(2) 0.25721(19) 1.04152(13) 0.089(2) Uani 1 1 d . . .
O20 O 0.6550(2) 0.4639(2) 0.87014(13) 0.0816(19) Uani 1 1 d . . .
O21 O 0.3142(3) 0.2452(2) 1.03618(14) 0.112(3) Uani 1 1 d . . .
O22 O 0.2760(2) 0.3449(3) 0.81102(17) 0.101(2) Uani 1 1 d . . .
O23 O -0.0465(3) 0.2207(3) 1.0025(2) 0.124(3) Uani 1 1 d . . .
O24 O -0.0203(2) 0.4517(2) 0.84159(15) 0.0855(19) Uani 1 1 d . . .
Zn1 Zn 0.35275(3) -0.03025(3) 1.136554(19) 0.0463(2) Uani 1 1 d . . .
Zn2 Zn 0.02699(3) -0.03161(3) 1.11895(2) 0.0474(2) Uani 1 1 d . . .
Zn3 Zn 0.66920(3) -0.02504(3) 1.139151(19) 0.0440(2) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C67 1.383(8) . ?
C1 C24 1.408(9) . ?
C1 C18 1.507(9) . ?
C2 O19 1.228(8) . ?
C2 N12 1.353(8) . ?
C2 C57 1.492(7) . ?
C3 C53 1.402(7) . ?
C3 C38 1.418(8) . ?
C3 C83 1.420(8) . ?
C4 C30 1.375(9) . ?
C4 C72 1.393(8) . ?
C4 C5 1.507(9) . ?
C5 O10 1.238(7) . ?
C5 O9 1.260(7) . ?
C6 C59 1.370(10) . ?
C6 C28 1.391(8) . ?
C6 H6 0.9300 . ?
C7 O21 1.191(7) . ?
C7 N2 1.369(8) . ?
C7 C38 1.499(7) . ?
C8 C36 1.389(8) . ?
C8 C40 1.401(10) . ?
C8 H8 0.9300 . ?
C9 O8 1.223(8) . ?
C9 O7 1.253(7) . ?
C9 C28 1.515(10) . ?
C10 C19 1.366(8) . ?
C10 C43 1.404(10) . ?
C10 C15 1.497(10) . ?
C11 C40 1.375(9) . ?
C11 C77 1.386(8) . ?
C11 H11 0.9300 . ?
C12 C56 1.358(9) . ?
C12 N12 1.391(7) . ?
C12 C58 1.402(9) . ?
C13 C44 1.414(9) . ?
C13 C51 1.415(8) . ?
C13 C81 1.422(8) . ?
C14 N9 1.349(7) . ?
C14 C49 1.381(8) . ?
C14 H14 0.9300 . ?
C15 O14 1.228(7) . ?
C15 O13 1.302(8) . ?
C16 O20 1.206(7) . ?
C16 N13 1.363(7) . ?
C16 C26 1.464(7) . ?
C17 C88 1.407(8) . ?
C17 C61 1.416(7) . ?
C17 C26 1.443(8) . ?
C18 O2 1.237(7) . ?
C18 O1 1.271(7) . ?
C19 C48 1.420(9) . ?
C19 H19 0.9300 . ?
C20 O15 1.149(13) . ?
C20 O16 1.231(13) . ?
C20 C63 1.567(13) . ?
C20 Zn3 2.533(12) 1_455 ?
C21 C25 1.341(8) . ?
C21 C53 1.427(8) . ?
C21 C71 1.513(8) . ?
C22 N1 1.299(8) . ?
C22 C90 1.371(9) . ?
C22 H22 0.9300 . ?
C23 O4 1.262(8) . ?
C23 O3 1.264(7) . ?
C23 C27 1.494(9) . ?
C24 C27 1.385(9) . ?
C24 H24 0.9300 . ?
C25 C50 1.411(8) . ?
C25 H25 0.9300 . ?
C26 C62 1.350(8) . ?
C27 C45 1.387(8) . ?
C28 C30 1.397(9) . ?
C29 C42 1.354(8) . ?
C29 C66 1.364(8) . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
C31 O24 1.210(7) . ?
C31 N8 1.370(8) . ?
C31 C81 1.502(8) . ?
C32 N4 1.330(8) . ?
C32 C47 1.370(8) . ?
C32 H32 0.9300 . ?
C33 C54 1.338(9) . ?
C33 C61 1.394(8) . ?
C33 H33 0.9300 . ?
C34 C49 1.356(8) . ?
C34 C75 1.378(8) . ?
C34 N8 1.402(7) . ?
C35 C76 1.321(9) . ?
C35 C51 1.415(9) . ?
C35 C68 1.512(8) . ?
C36 N6 1.325(8) . ?
C36 H36 0.9300 . ?
C37 N11 1.305(8) . ?
C37 C56 1.369(8) . ?
C37 H37 0.9300 . ?
C38 C50 1.369(8) . ?
C39 C84 1.333(9) . ?
C39 C53 1.404(8) . ?
C39 H39 0.9300 . ?
C40 N7 1.381(7) . ?
C41 C83 1.329(8) . ?
C41 C84 1.395(9) . ?
C41 H41 0.9300 . ?
C42 C60 1.354(8) . ?
C42 N13 1.398(6) . ?
C43 C63 1.396(10) . ?
C43 H43 0.9300 . ?
C44 C46 1.325(9) . ?
C44 H44 0.9300 . ?
C45 C73 1.385(10) . ?
C45 H45 0.9300 . ?
C46 C79 1.391(10) . ?
C46 H46 0.9300 . ?
C47 C87 1.378(9) . ?
C47 H47 0.9300 . ?
C48 C89 1.364(10) . ?
C48 N10 1.445(9) . ?
C49 H49 0.9300 . ?
C50 H50 0.9300 . ?
C51 C74 1.416(9) . ?
C52 C90 1.316(9) . ?
C52 C86 1.318(9) . ?
C52 N2 1.409(7) . ?
C54 C82 1.384(9) . ?
C54 H54 0.9300 . ?
C55 N4 1.339(9) . ?
C55 C64 1.367(9) . ?
C55 H55 0.9300 . ?
C56 H56 0.9300 . ?
C57 C85 1.346(8) . ?
C57 C61 1.426(9) . ?
C58 C70 1.362(9) . ?
C58 H58 0.9300 . ?
C59 C72 1.387(9) . ?
C59 N15 1.462(8) . ?
C60 C78 1.358(8) . ?
C60 H60 0.9300 . ?
C62 C85 1.401(8) . ?
C62 H62 0.9300 . ?
C63 C89 1.374(10) . ?
C64 C87 1.375(9) . ?
C64 H64 0.9300 . ?
C65 N1 1.282(8) . ?
C65 C86 1.396(10) . ?
C65 H65 0.9300 . ?
C66 N14 1.310(7) . ?
C66 H66 0.9300 . ?
C67 C73 1.402(10) . ?
C67 H67 0.9300 . ?
C68 O23 1.223(8) . ?
C68 N7 1.347(9) . ?
C69 N9 1.313(7) . ?
C69 C75 1.368(8) . ?
C69 H69 0.9300 . ?
C70 N11 1.355(8) . ?
C70 H70 0.9300 . ?
C71 O22 1.213(8) . ?
C71 N3 1.364(9) . ?
C72 H72 0.9300 . ?
C73 N5 1.471(8) . ?
C74 C79 1.354(10) . ?
C74 H74 0.9300 . ?
C75 H75 0.9300 . ?
C76 C80 1.417(8) . ?
C76 H76 0.9300 . ?
C77 N6 1.351(8) . ?
C77 H77 0.9300 . ?
C78 N14 1.319(7) . ?
C78 H78 0.9300 . ?
C79 H79 0.9300 . ?
C80 C81 1.354(9) . ?
C80 H80 0.9300 . ?
C82 C88 1.361(9) . ?
C82 H82 0.9300 . ?
C83 H83 0.9300 . ?
C84 H84 0.9300 . ?
C85 H85 0.9300 . ?
C86 H86 0.9300 . ?
C87 N3 1.393(7) . ?
C88 H88 0.9300 . ?
C89 H89 0.9300 . ?
C90 H90 0.9300 . ?
N1 Zn1 1.997(5) . ?
N2 H2 0.8600 . ?
N3 H3 0.8600 . ?
N4 Zn1 2.035(5) 8_565 ?
N5 O5 1.217(9) . ?
N5 O6 1.232(9) . ?
N6 Zn2 2.044(5) . ?
N7 H7 0.8600 . ?
N8 H8A 0.8600 . ?
N9 Zn2 2.036(4) 8_565 ?
N10 O17 1.205(10) . ?
N10 O18 1.212(10) . ?
N11 Zn3 2.021(5) . ?
N12 H12 0.8600 . ?
N13 H13 0.8600 . ?
N14 Zn3 2.031(4) 8_565 ?
N15 O12 1.208(9) . ?
N15 O11 1.226(9) . ?
O1 Zn1 1.945(5) . ?
O3 Zn2 1.971(5) . ?
O7 Zn1 1.919(5) . ?
O9 Zn3 2.001(5) . ?
O13 Zn2 1.947(5) . ?
O15 Zn3 2.075(10) 1_455 ?
Zn1 N4 2.035(5) 8_566 ?
Zn2 N9 2.036(4) 8_566 ?
Zn3 N14 2.031(4) 8_566 ?
Zn3 O15 2.075(10) 1_655 ?
Zn3 C20 2.533(12) 1_655 ?

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
C67 C1 C24 119.8(7) . . ?
C67 C1 C18 117.0(7) . . ?
C24 C1 C18 123.1(6) . . ?
O19 C2 N12 125.6(5) . . ?
O19 C2 C57 122.1(6) . . ?
N12 C2 C57 112.3(6) . . ?
C53 C3 C38 119.0(5) . . ?
C53 C3 C83 118.6(5) . . ?
C38 C3 C83 122.4(5) . . ?
C30 C4 C72 118.8(6) . . ?
C30 C4 C5 124.1(6) . . ?
C72 C4 C5 117.0(6) . . ?
O10 C5 O9 123.6(7) . . ?
O10 C5 C4 121.5(5) . . ?
O9 C5 C4 114.9(6) . . ?
C59 C6 C28 119.5(7) . . ?
C59 C6 H6 120.3 . . ?
C28 C6 H6 120.3 . . ?
O21 C7 N2 123.7(5) . . ?
O21 C7 C38 122.6(6) . . ?
N2 C7 C38 113.7(5) . . ?
C36 C8 C40 117.8(7) . . ?
C36 C8 H8 121.1 . . ?
C40 C8 H8 121.1 . . ?
O8 C9 O7 125.5(8) . . ?
O8 C9 C28 121.8(6) . . ?
O7 C9 C28 112.7(7) . . ?
C19 C10 C43 118.3(7) . . ?
C19 C10 C15 121.1(7) . . ?
C43 C10 C15 120.6(6) . . ?
C40 C11 C77 119.8(7) . . ?
C40 C11 H11 120.1 . . ?
C77 C11 H11 120.1 . . ?
C56 C12 N12 119.0(6) . . ?
C56 C12 C58 118.9(6) . . ?
N12 C12 C58 122.0(6) . . ?
C44 C13 C51 116.6(6) . . ?
C44 C13 C81 124.4(5) . . ?
C51 C13 C81 118.8(6) . . ?
N9 C14 C49 123.4(6) . . ?
N9 C14 H14 118.3 . . ?
C49 C14 H14 118.3 . . ?
O14 C15 O13 123.4(7) . . ?
O14 C15 C10 119.5(7) . . ?
O13 C15 C10 117.0(6) . . ?
O20 C16 N13 121.9(5) . . ?
O20 C16 C26 123.0(5) . . ?
N13 C16 C26 115.1(5) . . ?
C88 C17 C61 118.7(5) . . ?
C88 C17 C26 122.9(5) . . ?
C61 C17 C26 118.4(5) . . ?
O2 C18 O1 123.2(7) . . ?
O2 C18 C1 122.4(6) . . ?
O1 C18 C1 114.4(6) . . ?
C10 C19 C48 116.9(7) . . ?
C10 C19 H19 121.5 . . ?
C48 C19 H19 121.5 . . ?
O15 C20 O16 127.1(13) . . ?
O15 C20 C63 115.6(12) . . ?
O16 C20 C63 116.8(12) . . ?
O15 C20 Zn3 53.9(8) . 1_455 ?
O16 C20 Zn3 74.0(8) . 1_455 ?
C63 C20 Zn3 169.1(9) . 1_455 ?
C25 C21 C53 119.8(5) . . ?
C25 C21 C71 114.6(5) . . ?
C53 C21 C71 125.5(6) . . ?
N1 C22 C90 125.0(7) . . ?
N1 C22 H22 117.5 . . ?
C90 C22 H22 117.5 . . ?
O4 C23 O3 120.8(7) . . ?
O4 C23 C27 120.9(6) . . ?
O3 C23 C27 118.3(6) . . ?
C27 C24 C1 122.2(6) . . ?
C27 C24 H24 118.9 . . ?
C1 C24 H24 118.9 . . ?
C21 C25 C50 121.7(6) . . ?
C21 C25 H25 119.2 . . ?
C50 C25 H25 119.2 . . ?
C62 C26 C17 120.5(5) . . ?
C62 C26 C16 119.4(6) . . ?
C17 C26 C16 119.7(6) . . ?
C45 C27 C24 118.8(6) . . ?
C45 C27 C23 119.5(6) . . ?
C24 C27 C23 121.6(6) . . ?
C6 C28 C30 116.9(7) . . ?
C6 C28 C9 118.5(6) . . ?
C30 C28 C9 124.6(6) . . ?
C42 C29 C66 119.8(6) . . ?
C42 C29 H29 120.1 . . ?
C66 C29 H29 120.1 . . ?
C4 C30 C28 123.7(6) . . ?
C4 C30 H30 118.2 . . ?
C28 C30 H30 118.2 . . ?
O24 C31 N8 122.1(6) . . ?
O24 C31 C81 121.5(6) . . ?
N8 C31 C81 116.4(6) . . ?
N4 C32 C47 123.7(7) . . ?
N4 C32 H32 118.1 . . ?
C47 C32 H32 118.1 . . ?
C54 C33 C61 121.8(6) . . ?
C54 C33 H33 119.1 . . ?
C61 C33 H33 119.1 . . ?
C49 C34 C75 117.1(5) . . ?
C49 C34 N8 124.3(5) . . ?
C75 C34 N8 118.6(5) . . ?
C76 C35 C51 121.1(6) . . ?
C76 C35 C68 119.9(6) . . ?
C51 C35 C68 119.0(6) . . ?
N6 C36 C8 124.3(7) . . ?
N6 C36 H36 117.8 . . ?
C8 C36 H36 117.8 . . ?
N11 C37 C56 123.7(7) . . ?
N11 C37 H37 118.2 . . ?
C56 C37 H37 118.2 . . ?
C50 C38 C3 120.4(5) . . ?
C50 C38 C7 118.1(5) . . ?
C3 C38 C7 121.2(5) . . ?
C84 C39 C53 122.4(6) . . ?
C84 C39 H39 118.8 . . ?
C53 C39 H39 118.8 . . ?
C11 C40 N7 122.9(7) . . ?
C11 C40 C8 118.3(6) . . ?
N7 C40 C8 118.8(7) . . ?
C83 C41 C84 119.9(6) . . ?
C83 C41 H41 120.1 . . ?
C84 C41 H41 120.1 . . ?
C60 C42 C29 117.7(5) . . ?
C60 C42 N13 124.5(5) . . ?
C29 C42 N13 117.8(5) . . ?
C63 C43 C10 124.6(7) . . ?
C63 C43 H43 117.7 . . ?
C10 C43 H43 117.7 . . ?
C46 C44 C13 122.2(6) . . ?
C46 C44 H44 118.9 . . ?
C13 C44 H44 118.9 . . ?
C27 C45 C73 118.1(7) . . ?
C27 C45 H45 120.9 . . ?
C73 C45 H45 120.9 . . ?
C44 C46 C79 121.5(8) . . ?
C44 C46 H46 119.2 . . ?
C79 C46 H46 119.2 . . ?
C32 C47 C87 119.0(7) . . ?
C32 C47 H47 120.5 . . ?
C87 C47 H47 120.5 . . ?
C89 C48 C19 123.8(6) . . ?
C89 C48 N10 118.9(8) . . ?
C19 C48 N10 117.3(7) . . ?
C34 C49 C14 119.6(5) . . ?
C34 C49 H49 120.2 . . ?
C14 C49 H49 120.2 . . ?
C38 C50 C25 119.5(6) . . ?
C38 C50 H50 120.2 . . ?
C25 C50 H50 120.2 . . ?
C35 C51 C74 121.6(6) . . ?
C35 C51 C13 118.7(6) . . ?
C74 C51 C13 119.7(6) . . ?
C90 C52 C86 117.7(6) . . ?
C90 C52 N2 120.3(6) . . ?
C86 C52 N2 122.0(7) . . ?
C39 C53 C3 117.4(5) . . ?
C39 C53 C21 123.2(5) . . ?
C3 C53 C21 119.4(5) . . ?
C33 C54 C82 121.0(7) . . ?
C33 C54 H54 119.5 . . ?
C82 C54 H54 119.5 . . ?
N4 C55 C64 123.0(7) . . ?
N4 C55 H55 118.5 . . ?
C64 C55 H55 118.5 . . ?
C12 C56 C37 119.2(7) . . ?
C12 C56 H56 120.4 . . ?
C37 C56 H56 120.4 . . ?
C85 C57 C61 120.9(5) . . ?
C85 C57 C2 119.4(6) . . ?
C61 C57 C2 119.6(5) . . ?
C70 C58 C12 117.3(7) . . ?
C70 C58 H58 121.3 . . ?
C12 C58 H58 121.3 . . ?
C6 C59 C72 123.5(6) . . ?
C6 C59 N15 118.1(7) . . ?
C72 C59 N15 118.3(7) . . ?
C42 C60 C78 118.4(5) . . ?
C42 C60 H60 120.8 . . ?
C78 C60 H60 120.8 . . ?
C33 C61 C17 118.1(6) . . ?
C33 C61 C57 123.4(5) . . ?
C17 C61 C57 118.5(5) . . ?
C26 C62 C85 120.5(6) . . ?
C26 C62 H62 119.8 . . ?
C85 C62 H62 119.7 . . ?
C89 C63 C43 116.1(7) . . ?
C89 C63 C20 120.8(9) . . ?
C43 C63 C20 123.1(8) . . ?
C55 C64 C87 119.7(7) . . ?
C55 C64 H64 120.2 . . ?
C87 C64 H64 120.2 . . ?
N1 C65 C86 125.8(7) . . ?
N1 C65 H65 117.1 . . ?
C86 C65 H65 117.1 . . ?
N14 C66 C29 123.6(6) . . ?
N14 C66 H66 118.2 . . ?
C29 C66 H66 118.2 . . ?
C1 C67 C73 116.4(7) . . ?
C1 C67 H67 121.8 . . ?
C73 C67 H67 121.8 . . ?
O23 C68 N7 123.2(6) . . ?
O23 C68 C35 120.4(7) . . ?
N7 C68 C35 116.2(7) . . ?
N9 C69 C75 124.1(6) . . ?
N9 C69 H69 118.0 . . ?
C75 C69 H69 118.0 . . ?
N11 C70 C58 123.7(7) . . ?
N11 C70 H70 118.2 . . ?
C58 C70 H70 118.2 . . ?
O22 C71 N3 123.4(6) . . ?
O22 C71 C21 120.0(6) . . ?
N3 C71 C21 116.2(7) . . ?
C59 C72 C4 117.6(7) . . ?
C59 C72 H72 121.2 . . ?
C4 C72 H72 121.2 . . ?
C45 C73 C67 124.4(6) . . ?
C45 C73 N5 117.3(7) . . ?
C67 C73 N5 118.3(7) . . ?
C79 C74 C51 120.5(6) . . ?
C79 C74 H74 119.8 . . ?
C51 C74 H74 119.8 . . ?
C69 C75 C34 119.9(6) . . ?
C69 C75 H75 120.0 . . ?
C34 C75 H75 120.0 . . ?
C35 C76 C80 121.0(6) . . ?
C35 C76 H76 119.5 . . ?
C80 C76 H76 119.5 . . ?
N6 C77 C11 122.4(7) . . ?
N6 C77 H77 118.8 . . ?
C11 C77 H77 118.8 . . ?
N14 C78 C60 125.2(6) . . ?
N14 C78 H78 117.4 . . ?
C60 C78 H78 117.4 . . ?
C74 C79 C46 119.4(7) . . ?
C74 C79 H79 120.3 . . ?
C46 C79 H79 120.3 . . ?
C81 C80 C76 120.3(6) . . ?
C81 C80 H80 119.9 . . ?
C76 C80 H80 119.9 . . ?
C80 C81 C13 120.0(5) . . ?
C80 C81 C31 120.5(6) . . ?
C13 C81 C31 119.5(6) . . ?
C88 C82 C54 119.7(7) . . ?
C88 C82 H82 120.2 . . ?
C54 C82 H82 120.2 . . ?
C41 C83 C3 121.5(6) . . ?
C41 C83 H83 119.2 . . ?
C3 C83 H83 119.2 . . ?
C39 C84 C41 120.2(6) . . ?
C39 C84 H84 119.9 . . ?
C41 C84 H84 119.9 . . ?
C57 C85 C62 121.1(6) . . ?
C57 C85 H85 119.4 . . ?
C62 C85 H85 119.4 . . ?
C52 C86 C65 118.2(8) . . ?
C52 C86 H86 120.9 . . ?
C65 C86 H86 120.9 . . ?
C64 C87 C47 117.7(6) . . ?
C64 C87 N3 123.2(6) . . ?
C47 C87 N3 119.1(6) . . ?
C82 C88 C17 120.8(6) . . ?
C82 C88 H88 119.6 . . ?
C17 C88 H88 119.6 . . ?
C48 C89 C63 120.2(8) . . ?
C48 C89 H89 119.9 . . ?
C63 C89 H89 119.9 . . ?
C52 C90 C22 119.8(7) . . ?
C52 C90 H90 120.1 . . ?
C22 C90 H90 120.1 . . ?
C65 N1 C22 113.0(6) . . ?
C65 N1 Zn1 121.3(5) . . ?
C22 N1 Zn1 125.6(5) . . ?
C7 N2 C52 125.1(5) . . ?
C7 N2 H2 117.6 . . ?
C52 N2 H2 117.3 . . ?
C71 N3 C87 125.1(6) . . ?
C71 N3 H3 117.5 . . ?
C87 N3 H3 117.4 . . ?
C32 N4 C55 116.7(5) . . ?
C32 N4 Zn1 122.6(5) . 8_565 ?
C55 N4 Zn1 120.6(5) . 8_565 ?
O5 N5 O6 125.1(7) . . ?
O5 N5 C73 117.6(8) . . ?
O6 N5 C73 117.3(8) . . ?
C36 N6 C77 117.3(5) . . ?
C36 N6 Zn2 122.8(5) . . ?
C77 N6 Zn2 119.8(4) . . ?
C68 N7 C40 125.1(6) . . ?
C68 N7 H7 117.4 . . ?
C40 N7 H7 117.5 . . ?
C31 N8 C34 126.3(5) . . ?
C31 N8 H8A 116.8 . . ?
C34 N8 H8A 116.9 . . ?
C69 N9 C14 115.7(5) . . ?
C69 N9 Zn2 120.9(4) . 8_565 ?
C14 N9 Zn2 123.1(4) . 8_565 ?
O17 N10 O18 123.9(9) . . ?
O17 N10 C48 116.8(10) . . ?
O18 N10 C48 119.3(9) . . ?
C37 N11 C70 117.2(5) . . ?
C37 N11 Zn3 123.5(5) . . ?
C70 N11 Zn3 119.2(4) . . ?
C2 N12 C12 124.9(5) . . ?
C2 N12 H12 117.6 . . ?
C12 N12 H12 117.5 . . ?
C16 N13 C42 127.4(5) . . ?
C16 N13 H13 116.3 . . ?
C42 N13 H13 116.3 . . ?
C66 N14 C78 115.3(5) . . ?
C66 N14 Zn3 123.2(4) . 8_565 ?
C78 N14 Zn3 121.5(4) . 8_565 ?
O12 N15 O11 126.0(7) . . ?
O12 N15 C59 116.1(8) . . ?
O11 N15 C59 117.9(8) . . ?
C18 O1 Zn1 118.5(5) . . ?
C23 O3 Zn2 111.6(4) . . ?
C9 O7 Zn1 123.1(5) . . ?
C5 O9 Zn3 106.7(5) . . ?
C15 O13 Zn2 116.4(4) . . ?
C20 O15 Zn3 99.5(10) . 1_455 ?
O7 Zn1 O1 130.30(19) . . ?
O7 Zn1 N1 101.8(2) . . ?
O1 Zn1 N1 108.1(2) . . ?
O7 Zn1 N4 106.9(2) . 8_566 ?
O1 Zn1 N4 100.4(2) . 8_566 ?
N1 Zn1 N4 108.1(2) . 8_566 ?
O13 Zn2 O3 115.1(2) . . ?
O13 Zn2 N9 110.8(2) . 8_566 ?
O3 Zn2 N9 110.1(2) . 8_566 ?
O13 Zn2 N6 110.0(2) . . ?
O3 Zn2 N6 100.23(19) . . ?
N9 Zn2 N6 110.14(18) 8_566 . ?
O9 Zn3 N11 106.7(2) . . ?
O9 Zn3 N14 95.0(2) . 8_566 ?
N11 Zn3 N14 104.67(19) . 8_566 ?
O9 Zn3 O15 152.7(3) . 1_655 ?
N11 Zn3 O15 92.8(3) . 1_655 ?
N14 Zn3 O15 98.3(3) 8_566 1_655 ?
O9 Zn3 C20 126.6(4) . 1_655 ?
N11 Zn3 C20 115.8(3) . 1_655 ?
N14 Zn3 C20 103.5(2) 8_566 1_655 ?
O15 Zn3 C20 26.6(3) 1_655 1_655 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C30 C4 C5 O10 -143.1(6) . . . . ?
C72 C4 C5 O10 39.6(8) . . . . ?
C30 C4 C5 O9 38.6(8) . . . . ?
C72 C4 C5 O9 -138.7(6) . . . . ?
C19 C10 C15 O14 -167.6(5) . . . . ?
C43 C10 C15 O14 14.0(8) . . . . ?
C19 C10 C15 O13 11.4(8) . . . . ?
C43 C10 C15 O13 -167.0(5) . . . . ?
C67 C1 C18 O2 55.4(8) . . . . ?
C24 C1 C18 O2 -128.3(6) . . . . ?
C67 C1 C18 O1 -122.8(6) . . . . ?
C24 C1 C18 O1 53.5(8) . . . . ?
C43 C10 C19 C48 -1.4(8) . . . . ?
C15 C10 C19 C48 -179.8(5) . . . . ?
C67 C1 C24 C27 1.3(8) . . . . ?
C18 C1 C24 C27 -174.9(5) . . . . ?
C53 C21 C25 C50 -3.1(11) . . . . ?
C71 C21 C25 C50 -179.3(7) . . . . ?
C88 C17 C26 C62 174.6(7) . . . . ?
C61 C17 C26 C62 -1.7(10) . . . . ?
C88 C17 C26 C16 -12.4(10) . . . . ?
C61 C17 C26 C16 171.4(7) . . . . ?
O20 C16 C26 C62 133.5(8) . . . . ?
N13 C16 C26 C62 -44.5(10) . . . . ?
O20 C16 C26 C17 -39.7(12) . . . . ?
N13 C16 C26 C17 142.3(7) . . . . ?
C1 C24 C27 C45 2.8(8) . . . . ?
C1 C24 C27 C23 179.9(5) . . . . ?
O4 C23 C27 C45 33.0(8) . . . . ?
O3 C23 C27 C45 -148.9(6) . . . . ?
O4 C23 C27 C24 -144.0(6) . . . . ?
O3 C23 C27 C24 34.1(8) . . . . ?
C59 C6 C28 C30 -1.1(8) . . . . ?
C59 C6 C28 C9 176.5(5) . . . . ?
O8 C9 C28 C6 20.0(8) . . . . ?
O7 C9 C28 C6 -161.5(5) . . . . ?
O8 C9 C28 C30 -162.6(6) . . . . ?
O7 C9 C28 C30 15.9(8) . . . . ?
C72 C4 C30 C28 -0.7(8) . . . . ?
C5 C4 C30 C28 -178.0(5) . . . . ?
C6 C28 C30 C4 1.7(8) . . . . ?
C9 C28 C30 C4 -175.8(5) . . . . ?
C40 C8 C36 N6 1.4(10) . . . . ?
C53 C3 C38 C50 -1.5(11) . . . . ?
C83 C3 C38 C50 176.0(7) . . . . ?
C53 C3 C38 C7 -175.9(7) . . . . ?
C83 C3 C38 C7 1.6(11) . . . . ?
O21 C7 C38 C50 -136.0(9) . . . . ?
N2 C7 C38 C50 46.5(10) . . . . ?
O21 C7 C38 C3 38.5(12) . . . . ?
N2 C7 C38 C3 -139.0(7) . . . . ?
C77 C11 C40 N7 -174.6(6) . . . . ?
C77 C11 C40 C8 4.1(10) . . . . ?
C36 C8 C40 C11 -4.3(9) . . . . ?
C36 C8 C40 N7 174.5(5) . . . . ?
C66 C29 C42 C60 1.1(12) . . . . ?
C66 C29 C42 N13 -178.0(7) . . . . ?
C19 C10 C43 C63 0.6(8) . . . . ?
C15 C10 C43 C63 179.0(5) . . . . ?
C51 C13 C44 C46 -0.8(13) . . . . ?
C81 C13 C44 C46 -174.8(8) . . . . ?
C24 C27 C45 C73 -2.9(8) . . . . ?
C23 C27 C45 C73 180.0(5) . . . . ?
C13 C44 C46 C79 -1.4(15) . . . . ?
N4 C32 C47 C87 1.4(11) . . . . ?
C10 C19 C48 C89 1.8(9) . . . . ?
C10 C19 C48 N10 -176.5(5) . . . . ?
C75 C34 C49 C14 4.1(12) . . . . ?
N8 C34 C49 C14 -176.7(7) . . . . ?
N9 C14 C49 C34 -1.8(13) . . . . ?
C3 C38 C50 C25 2.9(11) . . . . ?
C7 C38 C50 C25 177.5(7) . . . . ?
C21 C25 C50 C38 -0.6(11) . . . . ?
C76 C35 C51 C74 -177.2(8) . . . . ?
C68 C35 C51 C74 4.2(12) . . . . ?
C76 C35 C51 C13 4.4(12) . . . . ?
C68 C35 C51 C13 -174.1(7) . . . . ?
C44 C13 C51 C35 -178.4(7) . . . . ?
C81 C13 C51 C35 -4.1(11) . . . . ?
C44 C13 C51 C74 3.2(11) . . . . ?
C81 C13 C51 C74 177.5(7) . . . . ?
C84 C39 C53 C3 -1.2(12) . . . . ?
C84 C39 C53 C21 179.1(8) . . . . ?
C38 C3 C53 C39 178.2(7) . . . . ?
C83 C3 C53 C39 0.5(10) . . . . ?
C38 C3 C53 C21 -2.1(10) . . . . ?
C83 C3 C53 C21 -179.8(7) . . . . ?
C25 C21 C53 C39 -175.9(7) . . . . ?
C71 C21 C53 C39 -0.1(12) . . . . ?
C25 C21 C53 C3 4.4(11) . . . . ?
C71 C21 C53 C3 -179.8(7) . . . . ?
C61 C33 C54 C82 -0.6(14) . . . . ?
N12 C12 C56 C37 178.7(6) . . . . ?
C58 C12 C56 C37 -3.2(10) . . . . ?
N11 C37 C56 C12 3.4(12) . . . . ?
O19 C2 C57 C85 -112.3(9) . . . . ?
N12 C2 C57 C85 66.5(10) . . . . ?
O19 C2 C57 C61 64.2(11) . . . . ?
N12 C2 C57 C61 -117.0(7) . . . . ?
C56 C12 C58 C70 1.7(10) . . . . ?
N12 C12 C58 C70 179.7(6) . . . . ?
C28 C6 C59 C72 -0.4(9) . . . . ?
C28 C6 C59 N15 178.7(5) . . . . ?
C29 C42 C60 C78 0.5(12) . . . . ?
N13 C42 C60 C78 179.5(8) . . . . ?
C54 C33 C61 C17 -0.5(12) . . . . ?
C54 C33 C61 C57 177.7(8) . . . . ?
C88 C17 C61 C33 1.9(10) . . . . ?
C26 C17 C61 C33 178.4(6) . . . . ?
C88 C17 C61 C57 -176.4(7) . . . . ?
C26 C17 C61 C57 0.0(10) . . . . ?
C85 C57 C61 C33 -175.6(7) . . . . ?
C2 C57 C61 C33 7.9(11) . . . . ?
C85 C57 C61 C17 2.6(11) . . . . ?
C2 C57 C61 C17 -173.8(7) . . . . ?
C17 C26 C62 C85 0.8(11) . . . . ?
C16 C26 C62 C85 -172.3(7) . . . . ?
C10 C43 C63 C89 0.0(9) . . . . ?
C10 C43 C63 C20 -176.6(5) . . . . ?
O15 C20 C63 C89 -164.9(8) . . . . ?
O16 C20 C63 C89 22.2(10) . . . . ?
Zn3 C20 C63 C89 -150(3) 1_455 . . . ?
O15 C20 C63 C43 11.5(11) . . . . ?
O16 C20 C63 C43 -161.3(8) . . . . ?
Zn3 C20 C63 C43 26(3) 1_455 . . . ?
N4 C55 C64 C87 -1.0(13) . . . . ?
C42 C29 C66 N14 -1.9(14) . . . . ?
C24 C1 C67 C73 -5.0(8) . . . . ?
C18 C1 C67 C73 171.4(5) . . . . ?
C76 C35 C68 O23 -115.7(10) . . . . ?
C51 C35 C68 O23 62.9(11) . . . . ?
C76 C35 C68 N7 68.6(10) . . . . ?
C51 C35 C68 N7 -112.8(8) . . . . ?
C12 C58 C70 N11 -0.3(11) . . . . ?
C25 C21 C71 O22 39.0(11) . . . . ?
C53 C21 C71 O22 -136.9(8) . . . . ?
C25 C21 C71 N3 -134.0(7) . . . . ?
C53 C21 C71 N3 50.1(10) . . . . ?
C6 C59 C72 C4 1.4(9) . . . . ?
N15 C59 C72 C4 -177.7(5) . . . . ?
C30 C4 C72 C59 -0.8(8) . . . . ?
C5 C4 C72 C59 176.6(5) . . . . ?
C27 C45 C73 C67 -1.1(10) . . . . ?
C27 C45 C73 N5 178.1(6) . . . . ?
C1 C67 C73 C45 5.1(10) . . . . ?
C1 C67 C73 N5 -174.1(6) . . . . ?
C35 C51 C74 C79 178.1(9) . . . . ?
C13 C51 C74 C79 -3.6(13) . . . . ?
N9 C69 C75 C34 -0.1(14) . . . . ?
C49 C34 C75 C69 -3.3(13) . . . . ?
N8 C34 C75 C69 177.5(8) . . . . ?
C51 C35 C76 C80 -1.8(13) . . . . ?
C68 C35 C76 C80 176.7(7) . . . . ?
C40 C11 C77 N6 -0.9(10) . . . . ?
C42 C60 C78 N14 -1.5(14) . . . . ?
C51 C74 C79 C46 1.4(15) . . . . ?
C44 C46 C79 C74 1.1(16) . . . . ?
C35 C76 C80 C81 -1.1(13) . . . . ?
C76 C80 C81 C13 1.4(12) . . . . ?
C76 C80 C81 C31 -179.7(7) . . . . ?
C44 C13 C81 C80 175.1(8) . . . . ?
C51 C13 C81 C80 1.2(11) . . . . ?
C44 C13 C81 C31 -3.8(12) . . . . ?
C51 C13 C81 C31 -177.7(7) . . . . ?
O24 C31 C81 C80 138.8(9) . . . . ?
N8 C31 C81 C80 -40.3(11) . . . . ?
O24 C31 C81 C13 -42.2(12) . . . . ?
N8 C31 C81 C13 138.7(7) . . . . ?
C33 C54 C82 C88 0.3(14) . . . . ?
C84 C41 C83 C3 1.6(12) . . . . ?
C53 C3 C83 C41 -0.8(11) . . . . ?
C38 C3 C83 C41 -178.4(7) . . . . ?
C53 C39 C84 C41 2.0(13) . . . . ?
C83 C41 C84 C39 -2.2(13) . . . . ?
C61 C57 C85 C62 -3.6(12) . . . . ?
C2 C57 C85 C62 172.8(7) . . . . ?
C26 C62 C85 C57 1.9(12) . . . . ?
C90 C52 C86 C65 -1.7(16) . . . . ?
N2 C52 C86 C65 176.2(9) . . . . ?
N1 C65 C86 C52 -5.0(19) . . . . ?
C55 C64 C87 C47 3.8(12) . . . . ?
C55 C64 C87 N3 -178.3(7) . . . . ?
C32 C47 C87 C64 -4.0(11) . . . . ?
C32 C47 C87 N3 178.0(6) . . . . ?
C54 C82 C88 C17 1.2(13) . . . . ?
C61 C17 C88 C82 -2.3(11) . . . . ?
C26 C17 C88 C82 -178.6(7) . . . . ?
C19 C48 C89 C63 -1.3(10) . . . . ?
N10 C48 C89 C63 177.0(6) . . . . ?
C43 C63 C89 C48 0.3(9) . . . . ?
C20 C63 C89 C48 177.0(6) . . . . ?
C86 C52 C90 C22 3.8(16) . . . . ?
N2 C52 C90 C22 -174.2(9) . . . . ?
N1 C22 C90 C52 0.2(18) . . . . ?
C86 C65 N1 C22 8.6(16) . . . . ?
C86 C65 N1 Zn1 -167.0(9) . . . . ?
C90 C22 N1 C65 -6.2(15) . . . . ?
C90 C22 N1 Zn1 169.2(8) . . . . ?
O21 C7 N2 C52 7.4(13) . . . . ?
C38 C7 N2 C52 -175.1(7) . . . . ?
C90 C52 N2 C7 158.6(9) . . . . ?
C86 C52 N2 C7 -19.3(13) . . . . ?
O22 C71 N3 C87 4.0(12) . . . . ?
C21 C71 N3 C87 176.7(6) . . . . ?
C64 C87 N3 C71 22.2(11) . . . . ?
C47 C87 N3 C71 -159.9(7) . . . . ?
C47 C32 N4 C55 1.4(11) . . . . ?
C47 C32 N4 Zn1 -177.9(5) . . . 8_565 ?
C64 C55 N4 C32 -1.7(12) . . . . ?
C64 C55 N4 Zn1 177.7(6) . . . 8_565 ?
C45 C73 N5 O5 171.0(7) . . . . ?
C67 C73 N5 O5 -9.8(11) . . . . ?
C45 C73 N5 O6 -9.5(10) . . . . ?
C67 C73 N5 O6 169.7(7) . . . . ?
C8 C36 N6 C77 1.8(9) . . . . ?
C8 C36 N6 Zn2 -174.1(5) . . . . ?
C11 C77 N6 C36 -2.1(9) . . . . ?
C11 C77 N6 Zn2 173.9(5) . . . . ?
O23 C68 N7 C40 5.9(13) . . . . ?
C35 C68 N7 C40 -178.6(7) . . . . ?
C11 C40 N7 C68 29.1(11) . . . . ?
C8 C40 N7 C68 -149.7(7) . . . . ?
O24 C31 N8 C34 -1.5(13) . . . . ?
C81 C31 N8 C34 177.6(7) . . . . ?
C49 C34 N8 C31 22.0(12) . . . . ?
C75 C34 N8 C31 -158.8(8) . . . . ?
C75 C69 N9 C14 2.5(12) . . . . ?
C75 C69 N9 Zn2 -171.4(7) . . . 8_565 ?
C49 C14 N9 C69 -1.6(11) . . . . ?
C49 C14 N9 Zn2 172.2(6) . . . 8_565 ?
C89 C48 N10 O17 8.2(10) . . . . ?
C19 C48 N10 O17 -173.4(7) . . . . ?
C89 C48 N10 O18 -171.6(7) . . . . ?
C19 C48 N10 O18 6.8(10) . . . . ?
C56 C37 N11 C70 -1.9(10) . . . . ?
C56 C37 N11 Zn3 -177.4(6) . . . . ?
C58 C70 N11 C37 0.3(10) . . . . ?
C58 C70 N11 Zn3 176.1(6) . . . . ?
O19 C2 N12 C12 -2.5(13) . . . . ?
C57 C2 N12 C12 178.8(7) . . . . ?
C56 C12 N12 C2 -153.2(7) . . . . ?
C58 C12 N12 C2 28.8(11) . . . . ?
O20 C16 N13 C42 3.0(13) . . . . ?
C26 C16 N13 C42 -178.9(7) . . . . ?
C60 C42 N13 C16 -1.9(12) . . . . ?
C29 C42 N13 C16 177.2(8) . . . . ?
C29 C66 N14 C78 1.0(12) . . . . ?
C29 C66 N14 Zn3 178.5(6) . . . 8_565 ?
C60 C78 N14 C66 0.7(13) . . . . ?
C60 C78 N14 Zn3 -176.8(7) . . . 8_565 ?
C6 C59 N15 O12 18.0(9) . . . . ?
C72 C59 N15 O12 -162.9(6) . . . . ?
C6 C59 N15 O11 -161.5(7) . . . . ?
C72 C59 N15 O11 17.7(9) . . . . ?
O2 C18 O1 Zn1 -21.0(8) . . . . ?
C1 C18 O1 Zn1 157.3(4) . . . . ?
O4 C23 O3 Zn2 4.7(7) . . . . ?
C27 C23 O3 Zn2 -173.4(4) . . . . ?
O8 C9 O7 Zn1 -6.3(9) . . . . ?
C28 C9 O7 Zn1 175.2(3) . . . . ?
O10 C5 O9 Zn3 -10.0(8) . . . . ?
C4 C5 O9 Zn3 168.2(4) . . . . ?
O14 C15 O13 Zn2 7.9(7) . . . . ?
C10 C15 O13 Zn2 -171.0(3) . . . . ?
O16 C20 O15 Zn3 -11.5(13) . . . 1_455 ?
C63 C20 O15 Zn3 176.5(4) . . . 1_455 ?
C9 O7 Zn1 O1 -24.4(5) . . . . ?
C9 O7 Zn1 N1 -150.7(4) . . . . ?
C9 O7 Zn1 N4 96.0(5) . . . 8_566 ?
C18 O1 Zn1 O7 -29.4(5) . . . . ?
C18 O1 Zn1 N1 94.5(5) . . . . ?
C18 O1 Zn1 N4 -152.4(4) . . . 8_566 ?
C65 N1 Zn1 O7 -125.6(8) . . . . ?
C22 N1 Zn1 O7 59.3(8) . . . . ?
C65 N1 Zn1 O1 94.6(8) . . . . ?
C22 N1 Zn1 O1 -80.4(8) . . . . ?
C65 N1 Zn1 N4 -13.2(8) . . . 8_566 ?
C22 N1 Zn1 N4 171.8(8) . . . 8_566 ?
C15 O13 Zn2 O3 174.7(4) . . . . ?
C15 O13 Zn2 N9 48.9(4) . . . 8_566 ?
C15 O13 Zn2 N6 -73.1(4) . . . . ?
C23 O3 Zn2 O13 -62.1(4) . . . . ?
C23 O3 Zn2 N9 64.0(4) . . . 8_566 ?
C23 O3 Zn2 N6 -180.0(4) . . . . ?
C36 N6 Zn2 O13 -148.2(4) . . . . ?
C77 N6 Zn2 O13 36.1(5) . . . . ?
C36 N6 Zn2 O3 -26.6(5) . . . . ?
C77 N6 Zn2 O3 157.7(4) . . . . ?
C36 N6 Zn2 N9 89.5(5) . . . 8_566 ?
C77 N6 Zn2 N9 -86.3(5) . . . 8_566 ?
C5 O9 Zn3 N11 88.1(4) . . . . ?
C5 O9 Zn3 N14 -164.9(4) . . . 8_566 ?
C5 O9 Zn3 O15 -45.9(7) . . . 1_655 ?
C5 O9 Zn3 C20 -54.0(5) . . . 1_655 ?
C37 N11 Zn3 O9 -139.3(5) . . . . ?
C70 N11 Zn3 O9 45.2(5) . . . . ?
C37 N11 Zn3 N14 120.8(5) . . . 8_566 ?
C70 N11 Zn3 N14 -54.7(5) . . . 8_566 ?
C37 N11 Zn3 O15 21.5(6) . . . 1_655 ?
C70 N11 Zn3 O15 -154.0(6) . . . 1_655 ?
C37 N11 Zn3 C20 7.6(6) . . . 1_655 ?
C70 N11 Zn3 C20 -167.9(5) . . . 1_655 ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.928
_refine_diff_density_min         -0.692
_refine_diff_density_rms         0.108
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 -0.009 0.799 0.250 642 126 ' '
2 -0.002 0.299 0.250 642 126 ' '
3 -0.009 0.701 0.750 642 127 ' '
4 -0.002 0.201 0.750 642 125 ' '
_platon_squeeze_details          
;
;
_database_code_depnum_ccdc_archive 'CCDC 897889'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_s2011081017_1_0m

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C38 H24 N6 O14 Zn'
_chemical_formula_weight         854.00

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'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

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

_cell_length_a                   15.0919(5)
_cell_length_b                   14.1967(5)
_cell_length_c                   18.1636(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 112.283(2)
_cell_angle_gamma                90.00
_cell_volume                     3601.0(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    4881
_cell_measurement_theta_min      2.42
_cell_measurement_theta_max      25.85

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.575
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1744
_exptl_absorpt_coefficient_mu    0.765
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8318
_exptl_absorpt_correction_T_max  0.8621
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            27277
_diffrn_reflns_av_R_equivalents  0.0504
_diffrn_reflns_av_sigmaI/netI    0.0463
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.88
_diffrn_reflns_theta_max         25.00
_reflns_number_total             6330
_reflns_number_gt                4637
_reflns_threshold_expression     >2sigma(I)

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

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0473P)²+1.6582P] 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         6330
_refine_ls_number_parameters     548
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0669
_refine_ls_R_factor_gt           0.0425
_refine_ls_wR_factor_ref         0.1073
_refine_ls_wR_factor_gt          0.0971
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.026
_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
C1 C 0.0843(2) 0.8069(2) -0.04824(16) 0.0351(7) Uani 1 1 d . . .
H1 H 0.1391 0.8292 -0.0542 0.042 Uiso 1 1 calc R . .
C2 C 0.07961(19) 0.7149(2) -0.02469(16) 0.0353(7) Uani 1 1 d . . .
C3 C 0.5400(2) 0.4953(2) 0.27977(17) 0.0393(8) Uani 1 1 d . . .
H3 H 0.4985 0.4892 0.3065 0.047 Uiso 1 1 calc R . .
C4 C -0.0799(2) 0.7445(2) -0.02808(16) 0.0354(7) Uani 1 1 d . . .
C5 C 0.7012(2) 0.5130(2) 0.28454(17) 0.0408(8) Uani 1 1 d . . .
H5 H 0.7664 0.5191 0.3144 0.049 Uiso 1 1 calc R . .
C6 C 0.3993(2) 0.4803(2) 0.15128(18) 0.0407(7) Uani 1 1 d . . .
C7 C -0.1700(2) 0.7097(3) -0.01921(18) 0.0427(8) Uani 1 1 d . . .
C8 C 0.0063(2) 0.8645(2) -0.06260(16) 0.0345(7) Uani 1 1 d . . .
C9 C 0.1641(2) 0.6502(3) -0.01130(17) 0.0416(8) Uani 1 1 d . . .
C10 C -0.0753(2) 0.8356(2) -0.05233(16) 0.0381(7) Uani 1 1 d . . .
H10 H -0.1264 0.8768 -0.0616 0.046 Uiso 1 1 calc R . .
C11 C 0.6670(2) 0.5092(2) 0.20237(17) 0.0375(7) Uani 1 1 d . . .
C12 C -0.00256(19) 0.6838(2) -0.01477(16) 0.0361(7) Uani 1 1 d . . .
H12 H -0.0060 0.6220 0.0009 0.043 Uiso 1 1 calc R . .
C13 C 0.5694(2) 0.5002(2) 0.15937(17) 0.0373(7) Uani 1 1 d . . .
H13 H 0.5462 0.4998 0.1041 0.045 Uiso 1 1 calc R . .
C14 C 0.5058(2) 0.4919(2) 0.19772(17) 0.0352(7) Uani 1 1 d . . .
C15 C 0.7364(2) 0.5114(2) 0.16029(19) 0.0418(8) Uani 1 1 d . . .
C16 C 1.0289(2) 0.3700(3) 0.22488(16) 0.0413(8) Uani 1 1 d . . .
C17 C 1.0294(2) 0.4602(2) 0.19556(19) 0.0461(8) Uani 1 1 d . . .
H17 H 0.9789 0.5011 0.1888 0.055 Uiso 1 1 calc R . .
C18 C 0.6627(2) 0.2447(2) 0.29586(18) 0.0414(8) Uani 1 1 d . . .
C19 C 0.7391(2) 0.2924(2) 0.34827(19) 0.0470(8) Uani 1 1 d . . .
H19 H 0.7334 0.3210 0.3923 0.056 Uiso 1 1 calc R . .
C20 C 0.4662(3) 0.2027(3) 0.5276(2) 0.0624(10) Uani 1 1 d . . .
H20 H 0.4803 0.1776 0.5781 0.075 Uiso 1 1 calc R . .
C21 C 0.5120(2) 0.2345(2) 0.4182(2) 0.0476(8) Uani 1 1 d . . .
C22 C 1.1046(3) 0.4882(3) 0.1767(2) 0.0564(10) Uani 1 1 d . . .
H22 H 1.1049 0.5484 0.1565 0.068 Uiso 1 1 calc R . .
C23 C 0.5324(3) 0.1970(3) 0.4931(2) 0.0584(10) Uani 1 1 d . . .
H23 H 0.5911 0.1680 0.5200 0.070 Uiso 1 1 calc R . .
C24 C 0.5703(2) 0.2450(2) 0.3080(2) 0.0483(8) Uani 1 1 d . . .
C25 C 1.1062(2) 0.3104(3) 0.23477(19) 0.0531(9) Uani 1 1 d . . .
H25 H 1.1080 0.2496 0.2543 0.064 Uiso 1 1 calc R . .
C26 C 0.7628(2) 0.1966(2) 0.22344(17) 0.0453(8) Uani 1 1 d . . .
C27 C 0.5968(2) 0.1469(3) 0.17216(19) 0.0552(9) Uani 1 1 d . . .
H27 H 0.5359 0.1491 0.1734 0.066 Uiso 1 1 calc R . .
C28 C 0.3618(3) 0.2821(4) 0.4190(3) 0.0830(14) Uani 1 1 d . . .
H28 H 0.3031 0.3120 0.3942 0.100 Uiso 1 1 calc R . .
C29 C 0.6721(2) 0.1968(2) 0.22960(17) 0.0420(8) Uani 1 1 d . . .
C30 C 0.8381(2) 0.2526(2) 0.27707(18) 0.0445(8) Uani 1 1 d . . .
C31 C 0.8257(2) 0.2993(2) 0.3373(2) 0.0489(8) Uani 1 1 d . . .
H31 H 0.8750 0.3362 0.3717 0.059 Uiso 1 1 calc R . .
C32 C 0.9325(2) 0.2579(3) 0.2672(2) 0.0508(9) Uani 1 1 d . . .
C33 C 1.1793(2) 0.3439(3) 0.2149(2) 0.0578(10) Uani 1 1 d . . .
H33 H 1.2314 0.3051 0.2212 0.069 Uiso 1 1 calc R . .
C34 C 0.7763(3) 0.1395(3) 0.1652(2) 0.0630(11) Uani 1 1 d . . .
H34 H 0.8367 0.1357 0.1629 0.076 Uiso 1 1 calc R . .
C35 C 0.6119(3) 0.0953(3) 0.1149(2) 0.0731(12) Uani 1 1 d . . .
H35 H 0.5611 0.0634 0.0771 0.088 Uiso 1 1 calc R . .
C36 C 0.4244(3) 0.2791(3) 0.3812(2) 0.0785(13) Uani 1 1 d . . .
H36 H 0.4086 0.3065 0.3313 0.094 Uiso 1 1 calc R . .
C37 C 0.7027(3) 0.0901(3) 0.1125(2) 0.0799(13) Uani 1 1 d . . .
H37 H 0.7130 0.0525 0.0745 0.096 Uiso 1 1 calc R . .
C38 C 0.6364(2) 0.5077(2) 0.32115(16) 0.0410(8) Uani 1 1 d . . .
H1M H 0.904(2) 0.387(2) 0.2312(18) 0.052(10) Uiso 1 1 d . . .
H2M H 0.631(3) 0.212(3) 0.417(2) 0.064(13) Uiso 1 1 d . . .
H3M H 0.333(4) 0.246(4) 0.515(3) 0.133(19) Uiso 1 1 d . . .
H4M H 1.226(3) 0.451(3) 0.175(2) 0.074(12) Uiso 1 1 d . . .
N1 N 0.95038(19) 0.3439(2) 0.24204(15) 0.0427(7) Uani 1 1 d . . .
N2 N 0.5812(2) 0.2298(2) 0.38600(19) 0.0505(8) Uani 1 1 d . . .
N3 N 0.3820(2) 0.2437(2) 0.4897(2) 0.0633(9) Uani 1 1 d . . .
N4 N 1.1777(2) 0.4301(3) 0.18692(17) 0.0557(9) Uani 1 1 d . . .
N5 N 0.01050(19) 0.9609(2) -0.09016(14) 0.0429(7) Uani 1 1 d . . .
N6 N 0.6719(2) 0.5140(2) 0.40884(15) 0.0546(8) Uani 1 1 d . . .
O1 O 0.34673(16) 0.4738(2) 0.18846(15) 0.0751(9) Uani 1 1 d . . .
O2 O 0.37339(15) 0.47851(18) 0.07713(13) 0.0558(6) Uani 1 1 d . . .
O3 O 0.69780(15) 0.52603(19) 0.08656(13) 0.0588(7) Uani 1 1 d . . .
O4 O 0.82189(16) 0.4997(2) 0.19861(14) 0.0643(7) Uani 1 1 d . . .
O5 O 0.75614(17) 0.50246(19) 0.44652(13) 0.0637(7) Uani 1 1 d . . .
O6 O 0.6147(2) 0.5301(3) 0.43901(15) 0.1074(13) Uani 1 1 d . . .
O7 O -0.24122(17) 0.7616(2) -0.04295(18) 0.0743(8) Uani 1 1 d . . .
O8 O -0.16548(16) 0.63020(19) 0.01013(16) 0.0663(7) Uani 1 1 d . . .
O9 O 0.14992(15) 0.56396(18) -0.00215(15) 0.0561(6) Uani 1 1 d . . .
O10 O 0.23984(15) 0.68356(18) -0.01049(14) 0.0571(6) Uani 1 1 d . . .
O11 O 0.9862(2) 0.1910(2) 0.2800(2) 0.0934(10) Uani 1 1 d . . .
O12 O 0.49300(16) 0.2587(2) 0.25545(14) 0.0672(7) Uani 1 1 d . . .
O13 O 0.07782(19) 0.98413(18) -0.10773(16) 0.0662(7) Uani 1 1 d . . .
O14 O -0.05435(18) 1.01490(18) -0.09429(16) 0.0658(7) Uani 1 1 d . . .
Zn1 Zn 0.24643(2) 0.47690(3) -0.007343(19) 0.03637(12) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C8 1.376(4) . ?
C1 C2 1.385(4) . ?
C1 H1 0.9300 . ?
C2 C12 1.391(4) . ?
C2 C9 1.514(4) . ?
C3 C38 1.372(4) . ?
C3 C14 1.381(4) . ?
C3 H3 0.9300 . ?
C4 C10 1.377(4) . ?
C4 C12 1.396(4) . ?
C4 C7 1.512(4) . ?
C5 C38 1.378(4) . ?
C5 C11 1.383(4) . ?
C5 H5 0.9300 . ?
C6 O1 1.225(3) . ?
C6 O2 1.252(4) . ?
C6 C14 1.514(4) . ?
C7 O7 1.238(4) . ?
C7 O8 1.239(4) . ?
C8 C10 1.376(4) . ?
C8 N5 1.466(4) . ?
C9 O10 1.233(4) . ?
C9 O9 1.265(4) . ?
C10 H10 0.9300 . ?
C11 C13 1.387(4) . ?
C11 C15 1.513(4) . ?
C12 H12 0.9300 . ?
C13 C14 1.388(4) . ?
C13 H13 0.9300 . ?
C15 O4 1.223(4) . ?
C15 O3 1.259(4) . ?
C16 N1 1.385(4) . ?
C16 C17 1.387(5) . ?
C16 C25 1.396(4) . ?
C17 C22 1.363(4) . ?
C17 H17 0.9300 . ?
C18 C19 1.364(4) . ?
C18 C29 1.435(4) . ?
C18 C24 1.493(4) . ?
C19 C31 1.399(4) . ?
C19 H19 0.9300 . ?
C20 N3 1.327(5) . ?
C20 C23 1.369(5) . ?
C20 H20 0.9300 . ?
C21 N2 1.380(4) . ?
C21 C23 1.380(5) . ?
C21 C36 1.389(5) . ?
C22 N4 1.333(5) . ?
C22 H22 0.9300 . ?
C23 H23 0.9300 . ?
C24 O12 1.210(4) . ?
C24 N2 1.380(4) . ?
C25 C33 1.370(5) . ?
C25 H25 0.9300 . ?
C26 C34 1.406(5) . ?
C26 C29 1.415(4) . ?
C26 C30 1.425(4) . ?
C27 C35 1.360(5) . ?
C27 C29 1.408(4) . ?
C27 H27 0.9300 . ?
C28 N3 1.320(5) . ?
C28 C36 1.362(5) . ?
C28 H28 0.9300 . ?
C30 C31 1.352(4) . ?
C30 C32 1.504(4) . ?
C31 H31 0.9300 . ?
C32 O11 1.212(4) . ?
C32 N1 1.366(4) . ?
C33 N4 1.321(5) . ?
C33 H33 0.9300 . ?
C34 C37 1.356(5) . ?
C34 H34 0.9300 . ?
C35 C37 1.389(5) . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?
C37 H37 0.9300 . ?
C38 N6 1.478(4) . ?
N1 H1M 0.90(3) . ?
N2 H2M 0.79(4) . ?
N3 H3M 1.02(5) . ?
N4 H4M 0.89(4) . ?
N5 O13 1.220(3) . ?
N5 O14 1.223(3) . ?
N6 O5 1.205(3) . ?
N6 O6 1.207(4) . ?
O2 Zn1 1.948(2) . ?
O3 Zn1 1.923(2) 3_665 ?
O8 Zn1 1.939(2) 3_565 ?
O9 Zn1 1.940(2) . ?
Zn1 O3 1.923(2) 3_665 ?
Zn1 O8 1.939(2) 3_565 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C8 C1 C2 118.7(3) . . ?
C8 C1 H1 120.7 . . ?
C2 C1 H1 120.7 . . ?
C1 C2 C12 119.5(3) . . ?
C1 C2 C9 118.9(3) . . ?
C12 C2 C9 121.7(3) . . ?
C38 C3 C14 118.7(3) . . ?
C38 C3 H3 120.7 . . ?
C14 C3 H3 120.7 . . ?
C10 C4 C12 119.7(3) . . ?
C10 C4 C7 119.8(3) . . ?
C12 C4 C7 120.5(3) . . ?
C38 C5 C11 118.4(3) . . ?
C38 C5 H5 120.8 . . ?
C11 C5 H5 120.8 . . ?
O1 C6 O2 126.0(3) . . ?
O1 C6 C14 118.3(3) . . ?
O2 C6 C14 115.8(3) . . ?
O7 C7 O8 126.3(3) . . ?
O7 C7 C4 117.8(3) . . ?
O8 C7 C4 116.0(3) . . ?
C1 C8 C10 122.8(3) . . ?
C1 C8 N5 118.4(3) . . ?
C10 C8 N5 118.8(3) . . ?
O10 C9 O9 124.9(3) . . ?
O10 C9 C2 119.3(3) . . ?
O9 C9 C2 115.7(3) . . ?
C8 C10 C4 118.6(3) . . ?
C8 C10 H10 120.7 . . ?
C4 C10 H10 120.7 . . ?
C5 C11 C13 119.6(3) . . ?
C5 C11 C15 119.8(3) . . ?
C13 C11 C15 120.6(3) . . ?
C2 C12 C4 120.7(3) . . ?
C2 C12 H12 119.7 . . ?
C4 C12 H12 119.7 . . ?
C11 C13 C14 120.9(3) . . ?
C11 C13 H13 119.5 . . ?
C14 C13 H13 119.5 . . ?
C3 C14 C13 119.5(3) . . ?
C3 C14 C6 119.2(3) . . ?
C13 C14 C6 121.3(3) . . ?
O4 C15 O3 126.2(3) . . ?
O4 C15 C11 119.5(3) . . ?
O3 C15 C11 114.3(3) . . ?
N1 C16 C17 117.6(3) . . ?
N1 C16 C25 123.6(3) . . ?
C17 C16 C25 118.8(3) . . ?
C22 C17 C16 119.5(3) . . ?
C22 C17 H17 120.2 . . ?
C16 C17 H17 120.2 . . ?
C19 C18 C29 119.6(3) . . ?
C19 C18 C24 119.0(3) . . ?
C29 C18 C24 121.4(3) . . ?
C18 C19 C31 121.6(3) . . ?
C18 C19 H19 119.2 . . ?
C31 C19 H19 119.2 . . ?
N3 C20 C23 120.6(4) . . ?
N3 C20 H20 119.7 . . ?
C23 C20 H20 119.7 . . ?
N2 C21 C23 118.5(3) . . ?
N2 C21 C36 123.5(3) . . ?
C23 C21 C36 118.0(3) . . ?
N4 C22 C17 120.5(4) . . ?
N4 C22 H22 119.8 . . ?
C17 C22 H22 119.8 . . ?
C20 C23 C21 119.9(3) . . ?
C20 C23 H23 120.0 . . ?
C21 C23 H23 120.0 . . ?
O12 C24 N2 122.6(3) . . ?
O12 C24 C18 124.0(3) . . ?
N2 C24 C18 113.3(3) . . ?
C33 C25 C16 118.2(4) . . ?
C33 C25 H25 120.9 . . ?
C16 C25 H25 120.9 . . ?
C34 C26 C29 118.8(3) . . ?
C34 C26 C30 122.0(3) . . ?
C29 C26 C30 119.2(3) . . ?
C35 C27 C29 121.1(3) . . ?
C35 C27 H27 119.5 . . ?
C29 C27 H27 119.5 . . ?
N3 C28 C36 121.9(4) . . ?
N3 C28 H28 119.0 . . ?
C36 C28 H28 119.0 . . ?
C27 C29 C26 118.2(3) . . ?
C27 C29 C18 123.4(3) . . ?
C26 C29 C18 118.3(3) . . ?
C31 C30 C26 120.5(3) . . ?
C31 C30 C32 120.0(3) . . ?
C26 C30 C32 119.5(3) . . ?
C30 C31 C19 120.2(3) . . ?
C30 C31 H31 119.9 . . ?
C19 C31 H31 119.9 . . ?
O11 C32 N1 124.2(3) . . ?
O11 C32 C30 122.2(3) . . ?
N1 C32 C30 113.6(3) . . ?
N4 C33 C25 121.5(4) . . ?
N4 C33 H33 119.2 . . ?
C25 C33 H33 119.2 . . ?
C37 C34 C26 121.0(3) . . ?
C37 C34 H34 119.5 . . ?
C26 C34 H34 119.5 . . ?
C27 C35 C37 120.4(4) . . ?
C27 C35 H35 119.8 . . ?
C37 C35 H35 119.8 . . ?
C28 C36 C21 119.0(4) . . ?
C28 C36 H36 120.5 . . ?
C21 C36 H36 120.5 . . ?
C34 C37 C35 120.3(4) . . ?
C34 C37 H37 119.9 . . ?
C35 C37 H37 119.9 . . ?
C3 C38 C5 122.8(3) . . ?
C3 C38 N6 118.3(3) . . ?
C5 C38 N6 118.9(3) . . ?
C32 N1 C16 127.5(3) . . ?
C32 N1 H1M 117(2) . . ?
C16 N1 H1M 116(2) . . ?
C21 N2 C24 127.8(3) . . ?
C21 N2 H2M 112(3) . . ?
C24 N2 H2M 119(3) . . ?
C28 N3 C20 120.5(3) . . ?
C28 N3 H3M 119(3) . . ?
C20 N3 H3M 120(3) . . ?
C33 N4 C22 121.4(3) . . ?
C33 N4 H4M 120(3) . . ?
C22 N4 H4M 118(3) . . ?
O13 N5 O14 122.7(3) . . ?
O13 N5 C8 119.3(3) . . ?
O14 N5 C8 117.9(3) . . ?
O5 N6 O6 123.4(3) . . ?
O5 N6 C38 118.5(3) . . ?
O6 N6 C38 118.1(3) . . ?
C6 O2 Zn1 131.3(2) . . ?
C15 O3 Zn1 129.4(2) . 3_665 ?
C7 O8 Zn1 140.5(2) . 3_565 ?
C9 O9 Zn1 116.3(2) . . ?
O3 Zn1 O8 114.43(12) 3_665 3_565 ?
O3 Zn1 O9 126.87(10) 3_665 . ?
O8 Zn1 O9 91.36(11) 3_565 . ?
O3 Zn1 O2 90.61(9) 3_665 . ?
O8 Zn1 O2 116.83(11) 3_565 . ?
O9 Zn1 O2 119.11(10) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C8 C1 C2 C12 -1.2(4) . . . . ?
C8 C1 C2 C9 178.1(2) . . . . ?
C10 C4 C7 O7 8.1(4) . . . . ?
C12 C4 C7 O7 -169.5(3) . . . . ?
C10 C4 C7 O8 -173.3(3) . . . . ?
C12 C4 C7 O8 9.2(4) . . . . ?
C2 C1 C8 C10 1.9(4) . . . . ?
C2 C1 C8 N5 -177.9(2) . . . . ?
C1 C2 C9 O10 10.2(4) . . . . ?
C12 C2 C9 O10 -170.5(3) . . . . ?
C1 C2 C9 O9 -169.4(3) . . . . ?
C12 C2 C9 O9 9.9(4) . . . . ?
C1 C8 C10 C4 -1.2(4) . . . . ?
N5 C8 C10 C4 178.6(2) . . . . ?
C12 C4 C10 C8 -0.2(4) . . . . ?
C7 C4 C10 C8 -177.8(3) . . . . ?
C38 C5 C11 C13 0.1(5) . . . . ?
C38 C5 C11 C15 -177.8(3) . . . . ?
C1 C2 C12 C4 -0.2(4) . . . . ?
C9 C2 C12 C4 -179.5(3) . . . . ?
C10 C4 C12 C2 0.9(4) . . . . ?
C7 C4 C12 C2 178.5(3) . . . . ?
C5 C11 C13 C14 -2.2(5) . . . . ?
C15 C11 C13 C14 175.8(3) . . . . ?
C38 C3 C14 C13 0.6(5) . . . . ?
C38 C3 C14 C6 -178.8(3) . . . . ?
C11 C13 C14 C3 1.8(5) . . . . ?
C11 C13 C14 C6 -178.8(3) . . . . ?
O1 C6 C14 C3 -0.2(5) . . . . ?
O2 C6 C14 C3 179.5(3) . . . . ?
O1 C6 C14 C13 -179.7(3) . . . . ?
O2 C6 C14 C13 0.1(5) . . . . ?
C5 C11 C15 O4 13.0(5) . . . . ?
C13 C11 C15 O4 -164.9(3) . . . . ?
C5 C11 C15 O3 -166.8(3) . . . . ?
C13 C11 C15 O3 15.3(5) . . . . ?
N1 C16 C17 C22 -179.0(3) . . . . ?
C25 C16 C17 C22 0.4(5) . . . . ?
C29 C18 C19 C31 2.7(5) . . . . ?
C24 C18 C19 C31 -176.1(3) . . . . ?
C16 C17 C22 N4 -0.6(5) . . . . ?
N3 C20 C23 C21 0.2(6) . . . . ?
N2 C21 C23 C20 178.3(3) . . . . ?
C36 C21 C23 C20 1.5(6) . . . . ?
C19 C18 C24 O12 134.3(4) . . . . ?
C29 C18 C24 O12 -44.6(5) . . . . ?
C19 C18 C24 N2 -44.6(4) . . . . ?
C29 C18 C24 N2 136.5(3) . . . . ?
N1 C16 C25 C33 179.3(3) . . . . ?
C17 C16 C25 C33 -0.1(5) . . . . ?
C35 C27 C29 C26 3.6(5) . . . . ?
C35 C27 C29 C18 -173.7(4) . . . . ?
C34 C26 C29 C27 -6.0(5) . . . . ?
C30 C26 C29 C27 175.1(3) . . . . ?
C34 C26 C29 C18 171.5(3) . . . . ?
C30 C26 C29 C18 -7.4(5) . . . . ?
C19 C18 C29 C27 -179.3(3) . . . . ?
C24 C18 C29 C27 -0.4(5) . . . . ?
C19 C18 C29 C26 3.4(5) . . . . ?
C24 C18 C29 C26 -177.7(3) . . . . ?
C34 C26 C30 C31 -173.4(3) . . . . ?
C29 C26 C30 C31 5.5(5) . . . . ?
C34 C26 C30 C32 5.4(5) . . . . ?
C29 C26 C30 C32 -175.8(3) . . . . ?
C26 C30 C31 C19 0.7(5) . . . . ?
C32 C30 C31 C19 -178.1(3) . . . . ?
C18 C19 C31 C30 -4.9(5) . . . . ?
C31 C30 C32 O11 110.0(4) . . . . ?
C26 C30 C32 O11 -68.8(5) . . . . ?
C31 C30 C32 N1 -70.6(4) . . . . ?
C26 C30 C32 N1 110.6(4) . . . . ?
C16 C25 C33 N4 -0.1(5) . . . . ?
C29 C26 C34 C37 4.1(6) . . . . ?
C30 C26 C34 C37 -177.0(4) . . . . ?
C29 C27 C35 C37 0.8(6) . . . . ?
N3 C28 C36 C21 -0.1(7) . . . . ?
N2 C21 C36 C28 -178.2(4) . . . . ?
C23 C21 C36 C28 -1.6(6) . . . . ?
C26 C34 C37 C35 0.3(7) . . . . ?
C27 C35 C37 C34 -2.8(7) . . . . ?
C14 C3 C38 C5 -2.8(5) . . . . ?
C14 C3 C38 N6 178.2(3) . . . . ?
C11 C5 C38 C3 2.4(5) . . . . ?
C11 C5 C38 N6 -178.6(3) . . . . ?
O11 C32 N1 C16 1.8(6) . . . . ?
C30 C32 N1 C16 -177.6(3) . . . . ?
C17 C16 N1 C32 176.2(3) . . . . ?
C25 C16 N1 C32 -3.1(5) . . . . ?
C23 C21 N2 C24 166.0(4) . . . . ?
C36 C21 N2 C24 -17.3(6) . . . . ?
O12 C24 N2 C21 -5.5(6) . . . . ?
C18 C24 N2 C21 173.5(3) . . . . ?
C36 C28 N3 C20 1.9(7) . . . . ?
C23 C20 N3 C28 -2.0(6) . . . . ?
C25 C33 N4 C22 -0.1(5) . . . . ?
C17 C22 N4 C33 0.5(5) . . . . ?
C1 C8 N5 O13 7.8(4) . . . . ?
C10 C8 N5 O13 -172.1(3) . . . . ?
C1 C8 N5 O14 -172.0(3) . . . . ?
C10 C8 N5 O14 8.1(4) . . . . ?
C3 C38 N6 O5 162.7(3) . . . . ?
C5 C38 N6 O5 -16.4(5) . . . . ?
C3 C38 N6 O6 -17.0(5) . . . . ?
C5 C38 N6 O6 163.9(4) . . . . ?
O1 C6 O2 Zn1 6.3(6) . . . . ?
C14 C6 O2 Zn1 -173.5(2) . . . . ?
O4 C15 O3 Zn1 6.8(6) . . . 3_665 ?
C11 C15 O3 Zn1 -173.4(2) . . . 3_665 ?
O7 C7 O8 Zn1 27.8(6) . . . 3_565 ?
C4 C7 O8 Zn1 -150.7(3) . . . 3_565 ?
O10 C9 O9 Zn1 -12.1(4) . . . . ?
C2 C9 O9 Zn1 167.46(19) . . . . ?
C9 O9 Zn1 O3 -47.2(3) . . . 3_665 ?
C9 O9 Zn1 O8 -169.6(2) . . . 3_565 ?
C9 O9 Zn1 O2 68.4(2) . . . . ?
C6 O2 Zn1 O3 -179.7(3) . . . 3_665 ?
C6 O2 Zn1 O8 -61.7(3) . . . 3_565 ?
C6 O2 Zn1 O9 46.5(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.438
_refine_diff_density_min         -0.349
_refine_diff_density_rms         0.054
_database_code_depnum_ccdc_archive 'CCDC 897890'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_s2011071817_0m

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C31 H20 N4 O8.50 Zn'
_chemical_formula_weight         649.88

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'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

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

_cell_length_a                   11.8446(2)
_cell_length_b                   16.2081(2)
_cell_length_c                   15.5426(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 116.3730(10)
_cell_angle_gamma                90.00
_cell_volume                     2673.29(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9862
_cell_measurement_theta_min      2.22
_cell_measurement_theta_max      27.46

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.14
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.615
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1328
_exptl_absorpt_coefficient_mu    0.985
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7908
_exptl_absorpt_correction_T_max  0.8744
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            19843
_diffrn_reflns_av_R_equivalents  0.0349
_diffrn_reflns_av_sigmaI/netI    0.0345
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.92
_diffrn_reflns_theta_max         25.00
_reflns_number_total             4698
_reflns_number_gt                4293
_reflns_threshold_expression     >2sigma(I)

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

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0276P)²+2.3943P] 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         4698
_refine_ls_number_parameters     420
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0402
_refine_ls_R_factor_gt           0.0357
_refine_ls_wR_factor_ref         0.0850
_refine_ls_wR_factor_gt          0.0823
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_restrained_S_all      1.070
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 1.0081(2) 0.52246(16) 1.24136(19) 0.0346(6) Uani 1 1 d . . .
H1 H 1.0291 0.5061 1.3040 0.041 Uiso 1 1 calc R . .
C2 C 0.8868(2) 0.55083(16) 1.18551(19) 0.0351(6) Uani 1 1 d . . .
H2 H 0.8284 0.5539 1.2102 0.042 Uiso 1 1 calc R . .
C3 C 0.8548(2) 0.57465(15) 1.09158(19) 0.0318(6) Uani 1 1 d . . .
C4 C 0.9497(2) 0.57516(18) 1.0619(2) 0.0386(6) Uani 1 1 d . . .
H4 H 0.9334 0.5951 1.0013 0.046 Uiso 1 1 calc R . .
C5 C 1.0671(2) 0.54616(17) 1.1223(2) 0.0368(6) Uani 1 1 d . . .
H5 H 1.1291 0.5467 1.1009 0.044 Uiso 1 1 calc R . .
C6 C 0.6280(2) 0.61100(17) 1.0346(2) 0.0351(6) Uani 1 1 d . . .
C7 C 0.5167(2) 0.63112(16) 0.94035(19) 0.0322(6) Uani 1 1 d . . .
C8 C 0.4888(2) 0.57898(18) 0.8646(2) 0.0396(7) Uani 1 1 d . . .
H8 H 0.5372 0.5319 0.8725 0.048 Uiso 1 1 calc R . .
C9 C 0.3876(3) 0.59589(18) 0.7751(2) 0.0428(7) Uani 1 1 d . . .
H9 H 0.3679 0.5588 0.7248 0.051 Uiso 1 1 calc R . .
C10 C 0.3174(2) 0.66635(17) 0.76080(19) 0.0344(6) Uani 1 1 d . A .
C11 C 0.3413(2) 0.72173(16) 0.83738(18) 0.0297(6) Uani 1 1 d . . .
C12 C 0.4426(2) 0.70371(16) 0.92992(18) 0.0300(6) Uani 1 1 d . . .
C13 C 0.4679(2) 0.75914(16) 1.00656(19) 0.0335(6) Uani 1 1 d . . .
H13 H 0.5344 0.7484 1.0664 0.040 Uiso 1 1 calc R . .
C14 C 0.3967(3) 0.82792(18) 0.9942(2) 0.0399(7) Uani 1 1 d . . .
H14 H 0.4154 0.8641 1.0452 0.048 Uiso 1 1 calc R . .
C15 C 0.2950(2) 0.84462(17) 0.9048(2) 0.0379(6) Uani 1 1 d . . .
H15 H 0.2455 0.8911 0.8973 0.045 Uiso 1 1 calc R . .
C16 C 0.2685(2) 0.79346(17) 0.8291(2) 0.0353(6) Uani 1 1 d . . .
H16 H 0.2008 0.8057 0.7704 0.042 Uiso 1 1 calc R . .
C17 C 0.2125(3) 0.67621(19) 0.6609(2) 0.0448(7) Uani 1 1 d . . .
C18 C 0.1403(2) 0.76182(18) 0.51489(19) 0.0363(6) Uani 1 1 d . . .
C19 C 0.1714(3) 0.82949(18) 0.47429(19) 0.0399(7) Uani 1 1 d . A .
H19 H 0.2370 0.8643 0.5124 0.048 Uiso 1 1 calc R . .
C20 C 0.1051(3) 0.84431(19) 0.3784(2) 0.0444(7) Uani 1 1 d . . .
H20 H 0.1272 0.8890 0.3515 0.053 Uiso 1 1 calc R A .
C21 C -0.0231(3) 0.7314(2) 0.3596(2) 0.0475(8) Uani 1 1 d . . .
H21 H -0.0905 0.6987 0.3196 0.057 Uiso 1 1 calc R A .
C22 C 0.0397(2) 0.7116(2) 0.4548(2) 0.0434(7) Uani 1 1 d . A .
H22 H 0.0163 0.6659 0.4792 0.052 Uiso 1 1 calc R . .
C23 C 1.6984(2) 0.82033(15) 1.29657(19) 0.0295(6) Uani 1 1 d . . .
C24 C 1.4249(2) 0.57686(15) 1.26656(18) 0.0280(5) Uani 1 1 d . . .
C25 C 1.7922(2) 0.63839(17) 1.58152(18) 0.0325(6) Uani 1 1 d . . .
C26 C 1.6725(2) 0.74488(14) 1.33997(17) 0.0254(5) Uani 1 1 d . . .
C27 C 1.7454(2) 0.72580(15) 1.43624(17) 0.0272(5) Uani 1 1 d . . .
H27 H 1.8126 0.7597 1.4740 0.033 Uiso 1 1 calc R . .
C28 C 1.7188(2) 0.65679(15) 1.47636(17) 0.0267(5) Uani 1 1 d . . .
C29 C 1.6167(2) 0.60709(14) 1.41962(18) 0.0268(5) Uani 1 1 d . . .
H29 H 1.5985 0.5605 1.4462 0.032 Uiso 1 1 calc R . .
C30 C 1.5419(2) 0.62639(14) 1.32399(17) 0.0258(5) Uani 1 1 d . . .
C31 C 1.5712(2) 0.69455(15) 1.28357(17) 0.0270(5) Uani 1 1 d . . .
H31 H 1.5232 0.7066 1.2188 0.032 Uiso 1 1 calc R . .
N1 N 1.09709(18) 0.51723(13) 1.21009(15) 0.0306(5) Uani 1 1 d . . .
N2 N 0.73454(19) 0.59534(14) 1.02296(16) 0.0346(5) Uani 1 1 d . . .
H2M H 0.7321 0.6058 0.9672 0.042 Uiso 1 1 d R . .
N3 N 0.2132(2) 0.74705(14) 0.61232(15) 0.0369(5) Uani 1 1 d . A .
H3M H 0.2663 0.7834 0.6445 0.044 Uiso 1 1 d R . .
N4 N 0.0087(2) 0.79598(17) 0.32198(18) 0.0461(7) Uani 1 1 d . A .
O1 O 1.34916(16) 0.60062(11) 1.18540(13) 0.0376(4) Uani 1 1 d . . .
O2 O 1.41228(15) 0.51253(11) 1.30847(13) 0.0355(4) Uani 1 1 d . . .
O3 O 1.76529(17) 0.57087(11) 1.60942(13) 0.0374(4) Uani 1 1 d . . .
O4 O 1.87259(19) 0.68908(14) 1.63346(14) 0.0538(6) Uani 1 1 d . . .
O5 O 1.6517(2) 0.82884(12) 1.20825(14) 0.0509(6) Uani 1 1 d . . .
O6 O 1.76933(16) 0.87642(11) 1.35082(13) 0.0392(5) Uani 1 1 d . . .
O7 O 0.62447(19) 0.60796(15) 1.11131(15) 0.0535(6) Uani 1 1 d . . .
O8A O 0.127(3) 0.624(2) 0.631(2) 0.070(5) Uani 0.47(15) 1 d P A 1
O8B O 0.149(6) 0.6195(14) 0.617(3) 0.080(9) Uani 0.53(15) 1 d P A 2
Zn1 Zn 1.26128(2) 0.449070(16) 1.27616(2) 0.02491(10) Uani 1 1 d . . .
O9 O 0.9023(18) 0.5398(7) 0.4076(12) 0.284(9) Uani 0.50 1 d P . .
H1M H -0.038(4) 0.807(2) 0.257(3) 0.085(13) Uiso 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.345(3) . ?
C1 C2 1.386(4) . ?
C1 H1 0.9300 . ?
C2 C3 1.390(4) . ?
C2 H2 0.9300 . ?
C3 N2 1.389(3) . ?
C3 C4 1.392(4) . ?
C4 C5 1.370(4) . ?
C4 H4 0.9300 . ?
C5 N1 1.334(3) . ?
C5 H5 0.9300 . ?
C6 O7 1.212(3) . ?
C6 N2 1.376(3) . ?
C6 C7 1.508(3) . ?
C7 C8 1.365(4) . ?
C7 C12 1.433(3) . ?
C8 C9 1.402(4) . ?
C8 H8 0.9300 . ?
C9 C10 1.371(4) . ?
C9 H9 0.9300 . ?
C10 C11 1.415(4) . ?
C10 C17 1.505(4) . ?
C11 C16 1.419(4) . ?
C11 C12 1.436(3) . ?
C12 C13 1.414(4) . ?
C13 C14 1.359(4) . ?
C13 H13 0.9300 . ?
C14 C15 1.403(4) . ?
C14 H14 0.9300 . ?
C15 C16 1.357(4) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C17 O8B 1.19(2) . ?
C17 O8A 1.24(2) . ?
C17 N3 1.377(4) . ?
C18 N3 1.391(3) . ?
C18 C19 1.394(4) . ?
C18 C22 1.401(4) . ?
C19 C20 1.362(4) . ?
C19 H19 0.9300 . ?
C20 N4 1.340(4) . ?
C20 H20 0.9300 . ?
C21 N4 1.332(4) . ?
C21 C22 1.367(4) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C23 O5 1.239(3) . ?
C23 O6 1.270(3) . ?
C23 C26 1.493(3) . ?
C23 Zn1 2.518(2) 2_857 ?
C24 O1 1.240(3) . ?
C24 O2 1.273(3) . ?
C24 C30 1.505(3) . ?
C25 O4 1.245(3) . ?
C25 O3 1.269(3) . ?
C25 C28 1.501(3) . ?
C26 C27 1.390(3) . ?
C26 C31 1.392(3) . ?
C27 C28 1.383(3) . ?
C27 H27 0.9300 . ?
C28 C29 1.394(3) . ?
C29 C30 1.386(3) . ?
C29 H29 0.9300 . ?
C30 C31 1.389(3) . ?
C31 H31 0.9300 . ?
N1 Zn1 2.070(2) . ?
N2 H2M 0.8699 . ?
N3 H3M 0.8452 . ?
N4 H1M 0.93(4) . ?
O2 Zn1 1.9264(16) . ?
O3 Zn1 1.9656(18) 3_868 ?
O5 Zn1 2.1673(19) 2_857 ?
O6 Zn1 2.1857(19) 2_857 ?
Zn1 O3 1.9656(18) 3_868 ?
Zn1 O5 2.1673(19) 2_847 ?
Zn1 O6 2.1858(19) 2_847 ?
Zn1 C23 2.518(3) 2_847 ?

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
N1 C1 C2 123.7(2) . . ?
N1 C1 H1 118.1 . . ?
C2 C1 H1 118.1 . . ?
C1 C2 C3 118.2(3) . . ?
C1 C2 H2 120.9 . . ?
C3 C2 H2 120.9 . . ?
N2 C3 C2 125.6(2) . . ?
N2 C3 C4 116.6(2) . . ?
C2 C3 C4 117.8(2) . . ?
C5 C4 C3 119.6(3) . . ?
C5 C4 H4 120.2 . . ?
C3 C4 H4 120.2 . . ?
N1 C5 C4 123.3(3) . . ?
N1 C5 H5 118.3 . . ?
C4 C5 H5 118.3 . . ?
O7 C6 N2 123.8(2) . . ?
O7 C6 C7 124.6(2) . . ?
N2 C6 C7 111.6(2) . . ?
C8 C7 C12 120.6(2) . . ?
C8 C7 C6 118.5(2) . . ?
C12 C7 C6 120.9(2) . . ?
C7 C8 C9 120.5(3) . . ?
C7 C8 H8 119.7 . . ?
C9 C8 H8 119.7 . . ?
C10 C9 C8 120.9(3) . . ?
C10 C9 H9 119.6 . . ?
C8 C9 H9 119.6 . . ?
C9 C10 C11 120.8(2) . . ?
C9 C10 C17 114.8(3) . . ?
C11 C10 C17 124.4(2) . . ?
C10 C11 C16 123.8(2) . . ?
C10 C11 C12 118.6(2) . . ?
C16 C11 C12 117.5(2) . . ?
C13 C12 C7 122.4(2) . . ?
C13 C12 C11 119.0(2) . . ?
C7 C12 C11 118.5(2) . . ?
C14 C13 C12 121.1(2) . . ?
C14 C13 H13 119.5 . . ?
C12 C13 H13 119.5 . . ?
C13 C14 C15 120.3(3) . . ?
C13 C14 H14 119.9 . . ?
C15 C14 H14 119.9 . . ?
C16 C15 C14 120.5(3) . . ?
C16 C15 H15 119.8 . . ?
C14 C15 H15 119.8 . . ?
C15 C16 C11 121.6(2) . . ?
C15 C16 H16 119.2 . . ?
C11 C16 H16 119.2 . . ?
O8B C17 O8A 20(4) . . ?
O8B C17 N3 119(2) . . ?
O8A C17 N3 124.8(14) . . ?
O8B C17 C10 121.9(14) . . ?
O8A C17 C10 118.2(14) . . ?
N3 C17 C10 116.8(2) . . ?
N3 C18 C19 117.8(2) . . ?
N3 C18 C22 124.0(3) . . ?
C19 C18 C22 118.2(3) . . ?
C20 C19 C18 119.6(3) . . ?
C20 C19 H19 120.2 . . ?
C18 C19 H19 120.2 . . ?
N4 C20 C19 121.5(3) . . ?
N4 C20 H20 119.2 . . ?
C19 C20 H20 119.2 . . ?
N4 C21 C22 122.4(3) . . ?
N4 C21 H21 118.8 . . ?
C22 C21 H21 118.8 . . ?
C21 C22 C18 118.6(3) . . ?
C21 C22 H22 120.7 . . ?
C18 C22 H22 120.7 . . ?
O5 C23 O6 119.6(2) . . ?
O5 C23 C26 120.8(2) . . ?
O6 C23 C26 119.6(2) . . ?
O5 C23 Zn1 59.39(13) . 2_857 ?
O6 C23 Zn1 60.24(13) . 2_857 ?
C26 C23 Zn1 178.82(17) . 2_857 ?
O1 C24 O2 125.4(2) . . ?
O1 C24 C30 119.8(2) . . ?
O2 C24 C30 114.8(2) . . ?
O4 C25 O3 125.7(2) . . ?
O4 C25 C28 118.7(2) . . ?
O3 C25 C28 115.6(2) . . ?
C27 C26 C31 119.8(2) . . ?
C27 C26 C23 120.9(2) . . ?
C31 C26 C23 119.2(2) . . ?
C28 C27 C26 120.5(2) . . ?
C28 C27 H27 119.7 . . ?
C26 C27 H27 119.7 . . ?
C27 C28 C29 119.3(2) . . ?
C27 C28 C25 120.9(2) . . ?
C29 C28 C25 119.6(2) . . ?
C30 C29 C28 120.6(2) . . ?
C30 C29 H29 119.7 . . ?
C28 C29 H29 119.7 . . ?
C29 C30 C31 119.7(2) . . ?
C29 C30 C24 119.8(2) . . ?
C31 C30 C24 120.4(2) . . ?
C30 C31 C26 120.0(2) . . ?
C30 C31 H31 120.0 . . ?
C26 C31 H31 120.0 . . ?
C5 N1 C1 116.9(2) . . ?
C5 N1 Zn1 117.36(18) . . ?
C1 N1 Zn1 124.67(17) . . ?
C6 N2 C3 129.1(2) . . ?
C6 N2 H2M 117.9 . . ?
C3 N2 H2M 112.4 . . ?
C17 N3 C18 126.1(2) . . ?
C17 N3 H3M 116.2 . . ?
C18 N3 H3M 117.6 . . ?
C21 N4 C20 119.8(3) . . ?
C21 N4 H1M 119(2) . . ?
C20 N4 H1M 121(2) . . ?
C24 O2 Zn1 127.60(16) . . ?
C25 O3 Zn1 128.05(18) . 3_868 ?
C23 O5 Zn1 91.14(16) . 2_857 ?
C23 O6 Zn1 89.46(15) . 2_857 ?
O2 Zn1 O3 110.81(8) . 3_868 ?
O2 Zn1 N1 113.78(8) . . ?
O3 Zn1 N1 92.52(8) 3_868 . ?
O2 Zn1 O5 96.34(8) . 2_847 ?
O3 Zn1 O5 90.60(8) 3_868 2_847 ?
N1 Zn1 O5 146.20(9) . 2_847 ?
O2 Zn1 O6 106.58(8) . 2_847 ?
O3 Zn1 O6 134.38(8) 3_868 2_847 ?
N1 Zn1 O6 95.58(7) . 2_847 ?
O5 Zn1 O6 59.76(7) 2_847 2_847 ?
O2 Zn1 C23 102.73(8) . 2_847 ?
O3 Zn1 C23 114.10(8) 3_868 2_847 ?
N1 Zn1 C23 122.91(8) . 2_847 ?
O5 Zn1 C23 29.47(7) 2_847 2_847 ?
O6 Zn1 C23 30.30(7) 2_847 2_847 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C1 C2 C3 0.5(4) . . . . ?
C1 C2 C3 N2 172.2(3) . . . . ?
C1 C2 C3 C4 -5.3(4) . . . . ?
N2 C3 C4 C5 -172.4(3) . . . . ?
C2 C3 C4 C5 5.3(4) . . . . ?
C3 C4 C5 N1 -0.4(4) . . . . ?
O7 C6 C7 C8 -128.6(3) . . . . ?
N2 C6 C7 C8 50.7(3) . . . . ?
O7 C6 C7 C12 52.1(4) . . . . ?
N2 C6 C7 C12 -128.7(3) . . . . ?
C12 C7 C8 C9 0.5(4) . . . . ?
C6 C7 C8 C9 -178.9(3) . . . . ?
C7 C8 C9 C10 2.2(5) . . . . ?
C8 C9 C10 C11 -3.2(4) . . . . ?
C8 C9 C10 C17 179.7(3) . . . . ?
C9 C10 C11 C16 -176.6(3) . . . . ?
C17 C10 C11 C16 0.2(4) . . . . ?
C9 C10 C11 C12 1.5(4) . . . . ?
C17 C10 C11 C12 178.3(2) . . . . ?
C8 C7 C12 C13 179.7(3) . . . . ?
C6 C7 C12 C13 -1.0(4) . . . . ?
C8 C7 C12 C11 -2.1(4) . . . . ?
C6 C7 C12 C11 177.2(2) . . . . ?
C10 C11 C12 C13 179.4(2) . . . . ?
C16 C11 C12 C13 -2.4(3) . . . . ?
C10 C11 C12 C7 1.1(3) . . . . ?
C16 C11 C12 C7 179.3(2) . . . . ?
C7 C12 C13 C14 179.3(2) . . . . ?
C11 C12 C13 C14 1.1(4) . . . . ?
C12 C13 C14 C15 0.9(4) . . . . ?
C13 C14 C15 C16 -1.6(4) . . . . ?
C14 C15 C16 C11 0.2(4) . . . . ?
C10 C11 C16 C15 179.9(3) . . . . ?
C12 C11 C16 C15 1.7(4) . . . . ?
C9 C10 C17 O8B 40(5) . . . . ?
C11 C10 C17 O8B -137(5) . . . . ?
C9 C10 C17 O8A 62(2) . . . . ?
C11 C10 C17 O8A -115(2) . . . . ?
C9 C10 C17 N3 -123.2(3) . . . . ?
C11 C10 C17 N3 59.9(4) . . . . ?
N3 C18 C19 C20 177.7(2) . . . . ?
C22 C18 C19 C20 -0.7(4) . . . . ?
C18 C19 C20 N4 1.1(4) . . . . ?
N4 C21 C22 C18 0.7(4) . . . . ?
N3 C18 C22 C21 -178.4(3) . . . . ?
C19 C18 C22 C21 -0.2(4) . . . . ?
O5 C23 C26 C27 165.2(2) . . . . ?
O6 C23 C26 C27 -14.8(4) . . . . ?
Zn1 C23 C26 C27 -98(10) 2_857 . . . ?
O5 C23 C26 C31 -16.7(4) . . . . ?
O6 C23 C26 C31 163.3(2) . . . . ?
Zn1 C23 C26 C31 80(10) 2_857 . . . ?
C31 C26 C27 C28 0.5(4) . . . . ?
C23 C26 C27 C28 178.5(2) . . . . ?
C26 C27 C28 C29 -1.0(4) . . . . ?
C26 C27 C28 C25 -176.4(2) . . . . ?
O4 C25 C28 C27 4.3(4) . . . . ?
O3 C25 C28 C27 -175.7(2) . . . . ?
O4 C25 C28 C29 -171.0(2) . . . . ?
O3 C25 C28 C29 9.0(3) . . . . ?
C27 C28 C29 C30 -0.2(4) . . . . ?
C25 C28 C29 C30 175.3(2) . . . . ?
C28 C29 C30 C31 1.9(4) . . . . ?
C28 C29 C30 C24 -174.0(2) . . . . ?
O1 C24 C30 C29 170.3(2) . . . . ?
O2 C24 C30 C29 -8.9(3) . . . . ?
O1 C24 C30 C31 -5.6(4) . . . . ?
O2 C24 C30 C31 175.2(2) . . . . ?
C29 C30 C31 C26 -2.4(4) . . . . ?
C24 C30 C31 C26 173.5(2) . . . . ?
C27 C26 C31 C30 1.2(4) . . . . ?
C23 C26 C31 C30 -176.8(2) . . . . ?
C4 C5 N1 C1 -4.4(4) . . . . ?
C4 C5 N1 Zn1 164.5(2) . . . . ?
C2 C1 N1 C5 4.3(4) . . . . ?
C2 C1 N1 Zn1 -163.6(2) . . . . ?
O7 C6 N2 C3 -0.7(5) . . . . ?
C7 C6 N2 C3 -179.9(2) . . . . ?
C2 C3 N2 C6 12.5(4) . . . . ?
C4 C3 N2 C6 -170.0(3) . . . . ?
O8B C17 N3 C18 4(5) . . . . ?
O8A C17 N3 C18 -18(2) . . . . ?
C10 C17 N3 C18 167.6(2) . . . . ?
C19 C18 N3 C17 -167.2(3) . . . . ?
C22 C18 N3 C17 11.1(4) . . . . ?
C22 C21 N4 C20 -0.4(4) . . . . ?
C19 C20 N4 C21 -0.5(4) . . . . ?
O1 C24 O2 Zn1 -16.2(4) . . . . ?
C30 C24 O2 Zn1 162.95(16) . . . . ?
O4 C25 O3 Zn1 44.8(4) . . . 3_868 ?
C28 C25 O3 Zn1 -135.17(19) . . . 3_868 ?
O6 C23 O5 Zn1 -1.4(3) . . . 2_857 ?
C26 C23 O5 Zn1 178.6(2) . . . 2_857 ?
O5 C23 O6 Zn1 1.4(2) . . . 2_857 ?
C26 C23 O6 Zn1 -178.65(19) . . . 2_857 ?
C24 O2 Zn1 O3 -130.7(2) . . . 3_868 ?
C24 O2 Zn1 N1 -28.1(2) . . . . ?
C24 O2 Zn1 O5 136.2(2) . . . 2_847 ?
C24 O2 Zn1 O6 75.9(2) . . . 2_847 ?
C24 O2 Zn1 C23 107.0(2) . . . 2_847 ?
C5 N1 Zn1 O2 67.4(2) . . . . ?
C1 N1 Zn1 O2 -124.7(2) . . . . ?
C5 N1 Zn1 O3 -178.51(19) . . . 3_868 ?
C1 N1 Zn1 O3 -10.6(2) . . . 3_868 ?
C5 N1 Zn1 O5 -83.7(2) . . . 2_847 ?
C1 N1 Zn1 O5 84.2(3) . . . 2_847 ?
C5 N1 Zn1 O6 -43.5(2) . . . 2_847 ?
C1 N1 Zn1 O6 124.4(2) . . . 2_847 ?
C5 N1 Zn1 C23 -57.5(2) . . . 2_847 ?
C1 N1 Zn1 C23 110.4(2) . . . 2_847 ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.315
_refine_diff_density_min         -0.286
_refine_diff_density_rms         0.054
_database_code_depnum_ccdc_archive 'CCDC 897891'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_s2011120546_1_0m

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C23 H13 N2 O5 Zn'
_chemical_formula_weight         462.72

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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

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

_cell_length_a                   8.5394(7)
_cell_length_b                   17.9536(16)
_cell_length_c                   14.6460(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 118.236(4)
_cell_angle_gamma                90.00
_cell_volume                     1978.2(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    5018
_cell_measurement_theta_min      2.27
_cell_measurement_theta_max      27.44

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.554
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             940
_exptl_absorpt_coefficient_mu    1.281
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7401
_exptl_absorpt_correction_T_max  0.8311
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            14975
_diffrn_reflns_av_R_equivalents  0.0385
_diffrn_reflns_av_sigmaI/netI    0.0358
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.27
_diffrn_reflns_theta_max         25.00
_reflns_number_total             3477
_reflns_number_gt                2885
_reflns_threshold_expression     >2sigma(I)

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

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0937P)²+3.1838P] 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         3477
_refine_ls_number_parameters     298
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0674
_refine_ls_R_factor_gt           0.0547
_refine_ls_wR_factor_ref         0.1673
_refine_ls_wR_factor_gt          0.1559
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_restrained_S_all      1.060
_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
C1 C 0.5422(6) 0.9251(2) 0.3958(4) 0.0366(10) Uani 1 1 d . . .
C2 C -0.6257(6) 0.9683(3) 0.0783(4) 0.0493(13) Uani 1 1 d . . .
C3 C 0.5875(6) 0.8628(2) 0.3452(4) 0.0404(11) Uani 1 1 d . . .
C4 C -0.2239(6) 0.9657(3) 0.1851(4) 0.0506(13) Uani 1 1 d . . .
H4 H -0.2754 0.9254 0.1411 0.061 Uiso 1 1 calc R . .
C5 C -0.3291(6) 1.0166(3) 0.2027(4) 0.0451(12) Uani 1 1 d . . .
C6 C -0.8793(7) 1.0592(3) 0.0167(4) 0.0521(13) Uani 1 1 d . . .
C7 C -0.9368(6) 0.9265(3) 0.0215(4) 0.0527(13) Uani 1 1 d . . .
C8 C 0.7651(6) 0.8445(3) 0.3651(4) 0.0435(11) Uani 1 1 d . . .
C9 C -0.8195(6) 0.9861(3) 0.0389(4) 0.0466(12) Uani 1 1 d . . .
C10 C 0.6421(7) 0.7386(3) 0.2473(4) 0.0509(13) Uani 1 1 d . . .
C11 C 0.7894(7) 0.7814(3) 0.3134(4) 0.0508(13) Uani 1 1 d . . .
C12 C 0.6602(8) 0.6709(3) 0.1905(5) 0.0539(14) Uani 1 1 d . . .
C13 C -0.0436(6) 0.9756(3) 0.2333(4) 0.0474(12) Uani 1 1 d . . .
H13 H 0.0252 0.9410 0.2209 0.057 Uiso 1 1 calc R . .
C14 C 0.4760(8) 0.7574(3) 0.2295(5) 0.0588(15) Uani 1 1 d . . .
H14 H 0.3793 0.7288 0.1847 0.071 Uiso 1 1 calc R . .
C15 C -0.2448(7) 1.0736(4) 0.2691(5) 0.0620(16) Uani 1 1 d . . .
H15 H -0.3107 1.1081 0.2842 0.074 Uiso 1 1 calc R . .
C16 C 0.4496(7) 0.8193(3) 0.2779(4) 0.0528(13) Uani 1 1 d . . .
H16 H 0.3346 0.8314 0.2641 0.063 Uiso 1 1 calc R . .
C17 C -0.0652(7) 1.0807(3) 0.3138(5) 0.0586(15) Uani 1 1 d . . .
H17 H -0.0116 1.1208 0.3578 0.070 Uiso 1 1 calc R . .
C18 C -0.7619(12) 1.1186(6) 0.0155(7) 0.045(2) Uani 0.50 1 d P . .
H18 H -0.6433 1.1080 0.0362 0.054 Uiso 0.50 1 calc PR . .
C19 C -1.1168(13) 1.1468(6) -0.0510(8) 0.051(3) Uani 0.50 1 d P . .
H19 H -1.2346 1.1586 -0.0706 0.061 Uiso 0.50 1 d PR . .
C20 C -0.8241(15) 1.1893(6) -0.0154(9) 0.059(3) Uani 0.50 1 d P . .
H20 H -0.7459 1.2270 -0.0106 0.070 Uiso 0.50 1 calc PR . .
C21 C 0.9173(7) 0.8885(3) 0.4300(4) 0.0560(14) Uani 1 1 d . . .
H21 H 0.9030 0.9308 0.4621 0.067 Uiso 1 1 calc R . .
C22 C 1.0831(8) 0.8697(4) 0.4457(5) 0.0770(19) Uani 1 1 d . . .
H22 H 1.1804 0.8989 0.4884 0.092 Uiso 1 1 calc R . .
C23 C 1.1068(9) 0.8071(5) 0.3981(7) 0.094(3) Uani 1 1 d . . .
H23 H 1.2206 0.7942 0.4105 0.113 Uiso 1 1 calc R . .
C24 C 0.9669(9) 0.7645(4) 0.3338(6) 0.080(2) Uani 1 1 d . . .
H24 H 0.9866 0.7232 0.3022 0.096 Uiso 1 1 calc R . .
C25 C -1.0065(14) 1.2053(7) -0.0547(9) 0.065(3) Uani 0.50 1 d P . .
H25 H -1.0529 1.2518 -0.0818 0.078 Uiso 0.50 1 calc PR . .
N1 N 0.0384(5) 1.0320(2) 0.2969(3) 0.0416(9) Uani 1 1 d . . .
N2 N -0.5126(5) 1.0124(3) 0.1588(3) 0.0507(11) Uani 1 1 d . . .
H1M H -0.5445 1.0434 0.1924 0.061 Uiso 1 1 d R . .
O1 O 0.3852(4) 0.94918(18) 0.3482(3) 0.0478(9) Uani 1 1 d . . .
O2 O 0.6567(5) 0.95161(19) 0.4802(3) 0.0500(9) Uani 1 1 d . . .
O3 O 0.6070(5) 0.6100(2) 0.2030(3) 0.0602(10) Uani 1 1 d . . .
O4 O 0.7306(8) 0.6780(3) 0.1333(4) 0.0957(17) Uani 1 1 d . . .
O5 O -0.5759(5) 0.9200(3) 0.0409(3) 0.0696(12) Uani 1 1 d . . .
Zn1 Zn 0.30453(6) 1.04469(3) 0.37646(4) 0.0346(2) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O2 1.251(5) . ?
C1 O1 1.259(5) . ?
C1 C3 1.491(7) . ?
C2 O5 1.206(7) . ?
C2 N2 1.368(7) . ?
C2 C9 1.507(7) . ?
C3 C16 1.368(7) . ?
C3 C8 1.440(7) . ?
C4 C13 1.368(7) . ?
C4 C5 1.388(7) . ?
C4 H4 0.9300 . ?
C5 C15 1.360(8) . ?
C5 N2 1.386(6) . ?
C6 C9 1.390(7) . ?
C6 C7 1.419(7) 3_375 ?
C6 C18 1.470(12) . ?
C7 C19 1.394(12) 3_375 ?
C7 C9 1.404(7) . ?
C7 C6 1.419(7) 3_375 ?
C8 C21 1.431(7) . ?
C8 C11 1.431(7) . ?
C10 C14 1.358(8) . ?
C10 C11 1.399(8) . ?
C10 C12 1.522(7) . ?
C11 C24 1.432(8) . ?
C12 O3 1.231(7) . ?
C12 O4 1.247(7) . ?
C12 Zn1 2.543(5) 2_645 ?
C13 N1 1.329(6) . ?
C13 H13 0.9300 . ?
C14 C16 1.392(7) . ?
C14 H14 0.9300 . ?
C15 C17 1.359(7) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C17 N1 1.347(7) . ?
C17 H17 0.9300 . ?
C18 C20 1.367(15) . ?
C18 H18 0.9300 . ?
C19 C7 1.394(12) 3_375 ?
C19 C25 1.427(17) . ?
C19 H19 0.9300 . ?
C20 C25 1.411(16) . ?
C20 H20 0.9300 . ?
C21 C22 1.365(8) . ?
C21 H21 0.9300 . ?
C22 C23 1.385(10) . ?
C22 H22 0.9300 . ?
C23 C24 1.355(10) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?
N1 Zn1 2.017(4) . ?
N2 H1M 0.8684 . ?
O1 Zn1 1.964(3) . ?
O2 Zn1 1.966(4) 3_676 ?
O3 Zn1 2.032(4) 2_645 ?
O4 Zn1 2.408(5) 2_645 ?
Zn1 O2 1.966(4) 3_676 ?
Zn1 O3 2.032(4) 2_655 ?
Zn1 O4 2.408(5) 2_655 ?
Zn1 C12 2.543(5) 2_655 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 C1 O1 123.2(4) . . ?
O2 C1 C3 120.7(4) . . ?
O1 C1 C3 116.1(4) . . ?
O5 C2 N2 123.5(5) . . ?
O5 C2 C9 122.5(5) . . ?
N2 C2 C9 114.0(5) . . ?
C16 C3 C8 118.7(4) . . ?
C16 C3 C1 116.7(4) . . ?
C8 C3 C1 124.5(4) . . ?
C13 C4 C5 119.2(5) . . ?
C13 C4 H4 120.4 . . ?
C5 C4 H4 120.4 . . ?
C15 C5 N2 118.2(5) . . ?
C15 C5 C4 117.3(4) . . ?
N2 C5 C4 124.5(5) . . ?
C9 C6 C7 118.6(5) . 3_375 ?
C9 C6 C18 120.8(6) . . ?
C7 C6 C18 119.8(6) 3_375 . ?
C19 C7 C9 124.2(6) 3_375 . ?
C19 C7 C6 115.7(6) 3_375 3_375 ?
C9 C7 C6 119.7(5) . 3_375 ?
C21 C8 C11 118.3(5) . . ?
C21 C8 C3 123.2(5) . . ?
C11 C8 C3 118.4(4) . . ?
C6 C9 C7 121.7(5) . . ?
C6 C9 C2 120.3(5) . . ?
C7 C9 C2 118.0(5) . . ?
C14 C10 C11 120.8(5) . . ?
C14 C10 C12 117.4(5) . . ?
C11 C10 C12 121.8(5) . . ?
C10 C11 C8 119.5(5) . . ?
C10 C11 C24 123.0(5) . . ?
C8 C11 C24 117.5(5) . . ?
O3 C12 O4 121.3(5) . . ?
O3 C12 C10 119.3(5) . . ?
O4 C12 C10 119.5(5) . . ?
O3 C12 Zn1 52.0(3) . 2_645 ?
O4 C12 Zn1 69.5(3) . 2_645 ?
C10 C12 Zn1 169.7(4) . 2_645 ?
N1 C13 C4 123.5(5) . . ?
N1 C13 H13 118.3 . . ?
C4 C13 H13 118.3 . . ?
C10 C14 C16 120.4(5) . . ?
C10 C14 H14 119.8 . . ?
C16 C14 H14 119.8 . . ?
C5 C15 C17 120.6(5) . . ?
C5 C15 H15 119.7 . . ?
C17 C15 H15 119.7 . . ?
C3 C16 C14 122.1(5) . . ?
C3 C16 H16 119.0 . . ?
C14 C16 H16 119.0 . . ?
N1 C17 C15 122.7(5) . . ?
N1 C17 H17 118.6 . . ?
C15 C17 H17 118.6 . . ?
C20 C18 C6 121.2(9) . . ?
C20 C18 H18 119.4 . . ?
C6 C18 H18 119.4 . . ?
C7 C19 C25 125.4(9) 3_375 . ?
C7 C19 H19 117.3 3_375 . ?
C25 C19 H19 117.3 . . ?
C18 C20 C25 120.3(10) . . ?
C18 C20 H20 119.9 . . ?
C25 C20 H20 119.9 . . ?
C22 C21 C8 121.3(6) . . ?
C22 C21 H21 119.4 . . ?
C8 C21 H21 119.4 . . ?
C21 C22 C23 120.2(6) . . ?
C21 C22 H22 119.9 . . ?
C23 C22 H22 119.9 . . ?
C24 C23 C22 121.1(6) . . ?
C24 C23 H23 119.4 . . ?
C22 C23 H23 119.4 . . ?
C23 C24 C11 121.5(6) . . ?
C23 C24 H24 119.2 . . ?
C11 C24 H24 119.2 . . ?
C20 C25 C19 117.1(10) . . ?
C20 C25 H25 121.4 . . ?
C19 C25 H25 121.4 . . ?
C13 N1 C17 116.7(4) . . ?
C13 N1 Zn1 124.5(3) . . ?
C17 N1 Zn1 118.6(3) . . ?
C2 N2 C5 127.8(5) . . ?
C2 N2 H1M 125.2 . . ?
C5 N2 H1M 106.9 . . ?
C1 O1 Zn1 124.8(3) . . ?
C1 O2 Zn1 136.5(3) . 3_676 ?
C12 O3 Zn1 99.5(4) . 2_645 ?
C12 O4 Zn1 81.5(4) . 2_645 ?
O1 Zn1 O2 110.85(15) . 3_676 ?
O1 Zn1 N1 101.04(15) . . ?
O2 Zn1 N1 101.27(16) 3_676 . ?
O1 Zn1 O3 96.94(16) . 2_655 ?
O2 Zn1 O3 132.18(16) 3_676 2_655 ?
N1 Zn1 O3 110.88(16) . 2_655 ?
O1 Zn1 O4 154.39(17) . 2_655 ?
O2 Zn1 O4 89.04(16) 3_676 2_655 ?
N1 Zn1 O4 90.17(19) . 2_655 ?
O3 Zn1 O4 57.46(16) 2_655 2_655 ?
O1 Zn1 C12 125.42(19) . 2_655 ?
O2 Zn1 C12 113.00(17) 3_676 2_655 ?
N1 Zn1 C12 100.61(18) . 2_655 ?
O3 Zn1 C12 28.51(17) 2_655 2_655 ?
O4 Zn1 C12 29.01(17) 2_655 2_655 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 C1 C3 C16 156.3(5) . . . . ?
O1 C1 C3 C16 -24.6(7) . . . . ?
O2 C1 C3 C8 -21.5(7) . . . . ?
O1 C1 C3 C8 157.6(5) . . . . ?
C13 C4 C5 C15 -0.9(8) . . . . ?
C13 C4 C5 N2 -179.7(5) . . . . ?
C16 C3 C8 C21 176.8(5) . . . . ?
C1 C3 C8 C21 -5.5(8) . . . . ?
C16 C3 C8 C11 0.1(7) . . . . ?
C1 C3 C8 C11 177.9(5) . . . . ?
C7 C6 C9 C7 1.9(9) 3_375 . . . ?
C18 C6 C9 C7 -167.7(6) . . . . ?
C7 C6 C9 C2 179.2(5) 3_375 . . . ?
C18 C6 C9 C2 9.5(9) . . . . ?
C19 C7 C9 C6 -173.8(7) 3_375 . . . ?
C6 C7 C9 C6 -2.0(9) 3_375 . . . ?
C19 C7 C9 C2 8.9(10) 3_375 . . . ?
C6 C7 C9 C2 -179.3(5) 3_375 . . . ?
O5 C2 C9 C6 -130.4(6) . . . . ?
N2 C2 C9 C6 48.9(7) . . . . ?
O5 C2 C9 C7 47.0(8) . . . . ?
N2 C2 C9 C7 -133.8(5) . . . . ?
C14 C10 C11 C8 1.8(9) . . . . ?
C12 C10 C11 C8 -179.9(5) . . . . ?
C14 C10 C11 C24 -179.3(6) . . . . ?
C12 C10 C11 C24 -1.0(9) . . . . ?
C21 C8 C11 C10 -178.3(5) . . . . ?
C3 C8 C11 C10 -1.4(8) . . . . ?
C21 C8 C11 C24 2.8(8) . . . . ?
C3 C8 C11 C24 179.6(5) . . . . ?
C14 C10 C12 O3 -58.9(8) . . . . ?
C11 C10 C12 O3 122.8(6) . . . . ?
C14 C10 C12 O4 122.1(7) . . . . ?
C11 C10 C12 O4 -56.2(8) . . . . ?
C14 C10 C12 Zn1 -89(2) . . . 2_645 ?
C11 C10 C12 Zn1 92(2) . . . 2_645 ?
C5 C4 C13 N1 -0.2(9) . . . . ?
C11 C10 C14 C16 -0.8(10) . . . . ?
C12 C10 C14 C16 -179.2(6) . . . . ?
N2 C5 C15 C17 -179.5(6) . . . . ?
C4 C5 C15 C17 1.6(10) . . . . ?
C8 C3 C16 C14 0.9(9) . . . . ?
C1 C3 C16 C14 -177.0(5) . . . . ?
C10 C14 C16 C3 -0.6(10) . . . . ?
C5 C15 C17 N1 -1.2(11) . . . . ?
C9 C6 C18 C20 173.9(8) . . . . ?
C7 C6 C18 C20 4.4(12) 3_375 . . . ?
C6 C18 C20 C25 -4.9(16) . . . . ?
C11 C8 C21 C22 -2.4(9) . . . . ?
C3 C8 C21 C22 -179.1(6) . . . . ?
C8 C21 C22 C23 0.3(11) . . . . ?
C21 C22 C23 C24 1.4(13) . . . . ?
C22 C23 C24 C11 -0.9(13) . . . . ?
C10 C11 C24 C23 179.9(7) . . . . ?
C8 C11 C24 C23 -1.2(11) . . . . ?
C18 C20 C25 C19 5.8(17) . . . . ?
C7 C19 C25 C20 -6.7(17) 3_375 . . . ?
C4 C13 N1 C17 0.6(8) . . . . ?
C4 C13 N1 Zn1 175.8(4) . . . . ?
C15 C17 N1 C13 0.1(9) . . . . ?
C15 C17 N1 Zn1 -175.4(5) . . . . ?
O5 C2 N2 C5 8.3(9) . . . . ?
C9 C2 N2 C5 -170.9(5) . . . . ?
C15 C5 N2 C2 168.0(6) . . . . ?
C4 C5 N2 C2 -13.2(9) . . . . ?
O2 C1 O1 Zn1 15.3(7) . . . . ?
C3 C1 O1 Zn1 -163.9(3) . . . . ?
O1 C1 O2 Zn1 67.6(6) . . . 3_676 ?
C3 C1 O2 Zn1 -113.3(5) . . . 3_676 ?
O4 C12 O3 Zn1 5.6(7) . . . 2_645 ?
C10 C12 O3 Zn1 -173.4(4) . . . 2_645 ?
O3 C12 O4 Zn1 -4.7(6) . . . 2_645 ?
C10 C12 O4 Zn1 174.3(5) . . . 2_645 ?
C1 O1 Zn1 O2 -60.3(4) . . . 3_676 ?
C1 O1 Zn1 N1 -167.0(4) . . . . ?
C1 O1 Zn1 O3 80.1(4) . . . 2_655 ?
C1 O1 Zn1 O4 78.5(6) . . . 2_655 ?
C1 O1 Zn1 C12 81.3(4) . . . 2_655 ?
C13 N1 Zn1 O1 -8.0(5) . . . . ?
C17 N1 Zn1 O1 167.1(4) . . . . ?
C13 N1 Zn1 O2 -122.1(4) . . . 3_676 ?
C17 N1 Zn1 O2 53.0(4) . . . 3_676 ?
C13 N1 Zn1 O3 93.9(4) . . . 2_655 ?
C17 N1 Zn1 O3 -91.0(4) . . . 2_655 ?
C13 N1 Zn1 O4 148.8(4) . . . 2_655 ?
C17 N1 Zn1 O4 -36.1(4) . . . 2_655 ?
C13 N1 Zn1 C12 121.6(4) . . . 2_655 ?
C17 N1 Zn1 C12 -63.3(5) . . . 2_655 ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         1.860
_refine_diff_density_min         -0.408
_refine_diff_density_rms         0.097
_database_code_depnum_ccdc_archive 'CCDC 982329'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_s2011101902_2_0m

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C60 H40 N8 O12 Zn2'
_chemical_formula_weight         1195.74

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'
Zn Zn 0.2839 1.4301 '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                   9.9223(2)
_cell_length_b                   14.9699(3)
_cell_length_c                   21.0207(4)
_cell_angle_alpha                77.3650(10)
_cell_angle_beta                 81.0100(10)
_cell_angle_gamma                82.3770(10)
_cell_volume                     2993.54(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    5073
_cell_measurement_theta_min      2.37
_cell_measurement_theta_max      21.85

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.327
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1224
_exptl_absorpt_coefficient_mu    0.867
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8457
_exptl_absorpt_correction_T_max  0.9183
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            38192
_diffrn_reflns_av_R_equivalents  0.0520
_diffrn_reflns_av_sigmaI/netI    0.0653
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.00
_diffrn_reflns_theta_max         25.00
_reflns_number_total             10529
_reflns_number_gt                7662
_reflns_threshold_expression     >2sigma(I)

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

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0565P)²+0.0000P] 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         10529
_refine_ls_number_parameters     743
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0610
_refine_ls_R_factor_gt           0.0417
_refine_ls_wR_factor_ref         0.1165
_refine_ls_wR_factor_gt          0.1105
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.038
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 1.9261(3) -0.6214(2) 0.65089(16) 0.0404(8) Uani 1 1 d . . .
C2 C 1.5907(3) -0.5867(2) 0.57973(14) 0.0283(7) Uani 1 1 d . . .
C3 C 0.3369(3) 0.42792(19) 1.10985(14) 0.0291(7) Uani 1 1 d . . .
H3 H 0.3626 0.4343 1.0647 0.035 Uiso 1 1 calc R . .
C4 C 1.8286(3) -0.5957(2) 0.60735(15) 0.0331(7) Uani 1 1 d . . .
H4 H 1.8554 -0.5682 0.5638 0.040 Uiso 1 1 calc R . .
C5 C 0.5846(3) 0.4182(2) 1.12123(16) 0.0360(8) Uani 1 1 d . . .
C6 C 0.4376(3) 0.4172(2) 1.15099(14) 0.0328(7) Uani 1 1 d . . .
C7 C 0.4630(3) 0.8683(2) 1.17215(15) 0.0354(7) Uani 1 1 d . . .
C8 C 1.6928(3) -0.6106(2) 0.62799(14) 0.0339(7) Uani 1 1 d . . .
C9 C 0.4481(3) 0.9505(2) 1.20383(15) 0.0370(7) Uani 1 1 d . . .
C10 C 0.5282(3) 1.0236(2) 1.17470(15) 0.0410(8) Uani 1 1 d . . .
C11 C 1.1315(3) -0.2991(3) 0.62716(18) 0.0511(9) Uani 1 1 d . . .
H11 H 1.0805 -0.2450 0.6097 0.061 Uiso 1 1 calc R . .
C12 C 0.3502(3) 1.2518(2) 1.39067(15) 0.0359(7) Uani 1 1 d . . .
C13 C 0.9894(3) 0.2238(2) 0.96847(19) 0.0537(10) Uani 1 1 d . . .
H13 H 1.0696 0.1838 0.9698 0.064 Uiso 1 1 calc R . .
C14 C 0.9666(3) 0.2928(2) 1.00374(17) 0.0458(9) Uani 1 1 d . . .
H14 H 1.0333 0.2977 1.0290 0.055 Uiso 1 1 calc R . .
C15 C 0.7767(3) 0.2775(2) 0.93033(16) 0.0431(8) Uani 1 1 d . . .
H15 H 0.7089 0.2745 0.9051 0.052 Uiso 1 1 calc R . .
C16 C 0.8908(3) 0.2148(2) 0.93087(15) 0.0404(8) Uani 1 1 d . . .
C17 C 0.5275(3) 1.0959(2) 1.20898(16) 0.0425(8) Uani 1 1 d . . .
C18 C 1.1810(3) -0.3636(2) 0.58985(17) 0.0462(9) Uani 1 1 d . . .
H18 H 1.1625 -0.3516 0.5466 0.055 Uiso 1 1 calc R . .
C19 C 0.4477(3) 1.0920(2) 1.27083(16) 0.0392(8) Uani 1 1 d . . .
C20 C 0.7623(4) 0.3445(2) 0.96690(16) 0.0437(8) Uani 1 1 d . . .
H20 H 0.6838 0.3860 0.9656 0.052 Uiso 1 1 calc R . .
C21 C 0.3969(3) 0.4098(2) 1.21797(15) 0.0460(9) Uani 1 1 d . . .
H21 H 0.4628 0.4012 1.2463 0.055 Uiso 1 1 calc R . .
C22 C 1.1591(3) -0.3163(3) 0.69123(17) 0.0466(9) Uani 1 1 d . . .
C23 C 0.6335(3) 0.7367(2) 1.15411(15) 0.0358(7) Uani 1 1 d . . .
C24 C 0.8962(4) -0.0520(3) 0.86717(19) 0.0556(10) Uani 1 1 d . . .
C25 C 0.4428(3) 1.3338(3) 1.45519(18) 0.0521(10) Uani 1 1 d . . .
H25 H 0.5204 1.3512 1.4671 0.062 Uiso 1 1 calc R . .
C26 C 0.4696(3) 1.1552(2) 1.31386(17) 0.0447(8) Uani 1 1 d . . .
C27 C 0.2144(3) 1.3399(3) 1.46356(18) 0.0563(11) Uani 1 1 d . . .
H27 H 0.1275 1.3613 1.4813 0.068 Uiso 1 1 calc R . .
C28 C 2.0736(3) -0.6064(3) 0.6253(2) 0.0482(9) Uani 1 1 d . . .
C29 C 0.8968(3) -0.1193(2) 0.82861(18) 0.0509(9) Uani 1 1 d . . .
C30 C 1.0043(4) -0.1903(3) 0.7297(2) 0.0597(11) Uani 1 1 d . . .
C31 C 0.4634(3) 1.2786(3) 1.40949(18) 0.0536(10) Uani 1 1 d . . .
H31 H 0.5516 1.2597 1.3916 0.064 Uiso 1 1 calc R . .
C32 C 0.7915(3) 0.6032(2) 1.15276(16) 0.0428(8) Uani 1 1 d . . .
H32 H 0.8601 0.5629 1.1722 0.051 Uiso 1 1 calc R . .
C33 C 0.7340(3) 0.6761(2) 1.18171(17) 0.0485(9) Uani 1 1 d . . .
H33 H 0.7635 0.6839 1.2198 0.058 Uiso 1 1 calc R . .
C34 C 0.6583(4) 0.6475(2) 1.07213(16) 0.0470(9) Uani 1 1 d . . .
H34 H 0.6315 0.6387 1.0337 0.056 Uiso 1 1 calc R . .
C35 C 0.2235(3) 1.2855(3) 1.41872(18) 0.0559(10) Uani 1 1 d . . .
H35 H 0.1440 1.2709 1.4068 0.067 Uiso 1 1 calc R . .
C36 C 0.3627(4) 0.9540(3) 1.25988(18) 0.0564(10) Uani 1 1 d . . .
H36 H 0.3031 0.9089 1.2763 0.068 Uiso 1 1 calc R . .
C37 C 0.5955(3) 0.7219(2) 1.09708(15) 0.0425(8) Uani 1 1 d . . .
H37 H 0.5286 0.7618 1.0760 0.051 Uiso 1 1 calc R . .
C38 C 1.2351(4) -0.3968(3) 0.71446(17) 0.0548(10) Uani 1 1 d . . .
H38 H 1.2548 -0.4103 0.7576 0.066 Uiso 1 1 calc R . .
C39 C 1.7492(4) -0.6730(4) 0.73631(19) 0.0851(16) Uani 1 1 d . . .
H39 H 1.7222 -0.6981 0.7803 0.102 Uiso 1 1 calc R . .
C40 C 0.9984(4) -0.1226(3) 0.7736(2) 0.0643(12) Uani 1 1 d . . .
C41 C 0.7096(5) -0.1162(3) 0.9412(2) 0.0783(14) Uani 1 1 d . . .
H41 H 0.6471 -0.1162 0.9791 0.094 Uiso 1 1 calc R . .
C42 C 0.6037(4) 1.1708(3) 1.1778(2) 0.0664(12) Uani 1 1 d . . .
H42 H 0.6041 1.2191 1.1991 0.080 Uiso 1 1 calc R . .
C43 C 0.3627(4) 1.0252(2) 1.29402(18) 0.0536(10) Uani 1 1 d . . .
H43 H 0.3037 1.0263 1.3329 0.064 Uiso 1 1 calc R . .
C44 C 0.7988(4) -0.0531(3) 0.92379(19) 0.0603(11) Uani 1 1 d . . .
H44 H 0.7968 -0.0094 0.9493 0.072 Uiso 1 1 calc R . .
C45 C 0.9963(4) 0.0118(3) 0.8478(2) 0.0764(14) Uani 1 1 d . A .
C46 C 1.2814(3) -0.4570(3) 0.67369(16) 0.0478(9) Uani 1 1 d . . .
H46 H 1.3348 -0.5106 0.6899 0.057 Uiso 1 1 calc R . .
C47 C 0.6074(5) 1.0282(3) 1.11246(18) 0.0688(12) Uani 1 1 d . . .
H47 H 0.6091 0.9809 1.0900 0.083 Uiso 1 1 calc R . .
C48 C 1.8838(4) -0.6597(3) 0.71516(18) 0.0670(12) Uani 1 1 d . . .
H48 H 1.9476 -0.6769 0.7448 0.080 Uiso 1 1 calc R . .
C49 C 0.6818(6) 1.1007(3) 1.0844(2) 0.106(2) Uani 1 1 d . . .
H49 H 0.7356 1.1017 1.0439 0.128 Uiso 1 1 calc R . .
C50 C 0.7083(5) -0.1827(3) 0.9033(2) 0.0735(12) Uani 1 1 d . . .
H50 H 0.6449 -0.2259 0.9162 0.088 Uiso 1 1 calc R . .
C51 C 1.6539(3) -0.6498(3) 0.69367(17) 0.0599(11) Uani 1 1 d . . .
H51 H 1.5629 -0.6601 0.7085 0.072 Uiso 1 1 calc R . .
C53 C 0.6763(6) 1.1730(3) 1.1170(2) 0.0992(19) Uani 1 1 d . . .
H53 H 0.7232 1.2238 1.0968 0.119 Uiso 1 1 calc R . .
C55 C 1.0101(5) 0.0839(4) 0.8847(3) 0.113(2) Uani 1 1 d . . .
C56 C 1.0941(5) -0.0616(4) 0.7573(3) 0.114(2) Uani 1 1 d . A .
H56 H 1.1605 -0.0639 0.7210 0.137 Uiso 1 1 calc R . .
C57 C 0.7989(4) -0.1840(3) 0.84825(19) 0.0579(10) Uani 1 1 d . . .
H57 H 0.7969 -0.2277 0.8231 0.069 Uiso 1 1 calc R . .
C58 C 1.0923(5) 0.0050(4) 0.7956(3) 0.122(2) Uani 1 1 d . . .
H58 H 1.1595 0.0456 0.7845 0.147 Uiso 1 1 calc R A .
C59 C 0.1988(3) 0.42922(19) 1.13493(13) 0.0269(6) Uani 1 1 d . . .
C60 C 0.1617(3) 0.4233(2) 1.20199(15) 0.0404(8) Uani 1 1 d . . .
H60 H 0.0696 0.4249 1.2195 0.049 Uiso 1 1 calc R . .
C61 C 0.2603(3) 0.4151(3) 1.24297(16) 0.0520(10) Uani 1 1 d . . .
H61 H 0.2343 0.4130 1.2877 0.062 Uiso 1 1 calc R . .
C62 C 0.0945(3) 0.43710(19) 1.08865(14) 0.0286(7) Uani 1 1 d . . .
N1 N 0.3227(3) 1.36434(18) 1.48365(12) 0.0371(6) Uani 1 1 d . . .
N2 N 0.3558(3) 1.19568(18) 1.34500(13) 0.0425(7) Uani 1 1 d D . .
H1M H 0.2764 1.1887 1.3378 0.051 Uiso 1 1 d RD . .
N3 N 0.5785(3) 0.81214(18) 1.18284(13) 0.0427(7) Uani 1 1 d D . .
H2M H 0.6150 0.8201 1.2146 0.051 Uiso 1 1 d RD . .
N4 N 0.7541(3) 0.58745(17) 1.09864(12) 0.0349(6) Uani 1 1 d . . .
N5 N 1.2545(2) -0.44304(18) 0.61202(12) 0.0343(6) Uani 1 1 d . . .
N6 N 1.1170(3) -0.2524(2) 0.73228(16) 0.0673(10) Uani 1 1 d D . .
H3M H 1.1579 -0.2649 0.7668 0.081 Uiso 1 1 d RD . .
N7 N 0.9003(3) 0.14433(19) 0.89559(14) 0.0498(8) Uani 1 1 d D A .
H4M H 0.8265 0.1376 0.8819 0.060 Uiso 1 1 d RD . .
N8 N 0.8551(2) 0.35329(17) 1.00420(12) 0.0337(6) Uani 1 1 d . . .
O1 O 1.46824(19) -0.59981(15) 0.60122(10) 0.0378(5) Uani 1 1 d . . .
O2 O 1.6337(2) -0.55835(14) 0.52078(9) 0.0363(5) Uani 1 1 d . . .
O3 O 2.1647(2) -0.64438(19) 0.66054(16) 0.0767(9) Uani 1 1 d . . .
O4 O 2.0988(2) -0.55756(19) 0.56912(12) 0.0547(7) Uani 1 1 d . . .
O5 O 0.6095(2) 0.45705(16) 1.06169(11) 0.0421(5) Uani 1 1 d . . .
O6 O 0.6780(2) 0.38365(17) 1.15553(11) 0.0482(6) Uani 1 1 d . . .
O7 O -0.02853(18) 0.43090(14) 1.11426(10) 0.0358(5) Uani 1 1 d . . .
O8 O 0.1354(2) 0.44564(14) 1.02897(9) 0.0336(5) Uani 1 1 d . . .
O9 O 0.5846(2) 1.1666(2) 1.32090(14) 0.0760(9) Uani 1 1 d . . .
O10 O 0.3783(2) 0.85461(16) 1.14008(12) 0.0529(6) Uani 1 1 d . . .
O11 O 0.9169(2) -0.1906(2) 0.69622(14) 0.0705(8) Uani 1 1 d . . .
O12 O 1.1273(5) 0.1017(6) 0.8915(5) 0.157(4) Uani 0.722(9) 1 d P A 1
O12' O 1.0783(15) 0.0499(16) 0.9372(14) 0.157(4) Uani 0.278(9) 1 d P A 2
Zn1 Zn 1.30524(3) -0.54816(2) 0.553640(16) 0.02937(11) Uani 1 1 d . . .
Zn2 Zn 0.81951(3) 0.46211(2) 1.058013(16) 0.02786(11) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C48 1.371(5) . ?
C1 C4 1.395(4) . ?
C1 C28 1.506(4) . ?
C2 O2 1.245(3) . ?
C2 O1 1.254(3) . ?
C2 C8 1.499(4) . ?
C3 C59 1.388(4) . ?
C3 C6 1.392(4) . ?
C3 H3 0.9300 . ?
C4 C8 1.382(4) . ?
C4 H4 0.9300 . ?
C5 O6 1.252(4) . ?
C5 O5 1.260(4) . ?
C5 C6 1.495(4) . ?
C5 Zn2 2.586(3) . ?
C6 C21 1.387(4) . ?
C7 O10 1.219(3) . ?
C7 N3 1.346(4) . ?
C7 C9 1.504(4) . ?
C8 C51 1.392(4) . ?
C9 C36 1.346(4) . ?
C9 C10 1.411(4) . ?
C10 C47 1.410(4) . ?
C10 C17 1.424(4) . ?
C11 C18 1.369(4) . ?
C11 C22 1.379(5) . ?
C11 H11 0.9300 . ?
C12 C31 1.381(4) . ?
C12 C35 1.382(4) . ?
C12 N2 1.398(3) . ?
C13 C14 1.375(4) . ?
C13 C16 1.387(4) . ?
C13 H13 0.9300 . ?
C14 N8 1.333(4) . ?
C14 H14 0.9300 . ?
C15 C16 1.371(4) . ?
C15 C20 1.372(4) . ?
C15 H15 0.9300 . ?
C16 N7 1.403(4) . ?
C17 C19 1.406(4) . ?
C17 C42 1.416(5) . ?
C18 N5 1.340(4) . ?
C18 H18 0.9300 . ?
C19 C43 1.353(4) . ?
C19 C26 1.500(4) . ?
C20 N8 1.335(4) . ?
C20 H20 0.9300 . ?
C21 C61 1.373(4) . ?
C21 H21 0.9300 . ?
C22 C38 1.369(5) . ?
C22 N6 1.406(4) . ?
C23 C33 1.366(4) . ?
C23 C37 1.381(4) . ?
C23 N3 1.404(4) . ?
C24 C44 1.409(5) . ?
C24 C45 1.421(5) . ?
C24 C29 1.423(4) . ?
C25 N1 1.319(4) . ?
C25 C31 1.374(4) . ?
C25 H25 0.9300 . ?
C26 O9 1.212(4) . ?
C26 N2 1.354(4) . ?
C27 N1 1.334(4) . ?
C27 C35 1.360(4) . ?
C27 H27 0.9300 . ?
C28 O4 1.253(4) . ?
C28 O3 1.256(4) . ?
C29 C57 1.415(5) . ?
C29 C40 1.415(5) . ?
C30 O11 1.200(4) . ?
C30 N6 1.356(4) . ?
C30 C40 1.504(4) . ?
C31 H31 0.9300 . ?
C32 N4 1.326(4) . ?
C32 C33 1.379(4) . ?
C32 H32 0.9300 . ?
C33 H33 0.9300 . ?
C34 N4 1.320(4) . ?
C34 C37 1.368(4) . ?
C34 H34 0.9300 . ?
C35 H35 0.9300 . ?
C36 C43 1.409(4) . ?
C36 H36 0.9300 . ?
C37 H37 0.9300 . ?
C38 C46 1.365(4) . ?
C38 H38 0.9300 . ?
C39 C51 1.363(5) . ?
C39 C48 1.367(5) . ?
C39 H39 0.9300 . ?
C40 C56 1.357(5) . ?
C41 C44 1.334(6) . ?
C41 C50 1.407(5) . ?
C41 H41 0.9300 . ?
C42 C53 1.363(5) . ?
C42 H42 0.9300 . ?
C43 H43 0.9300 . ?
C44 H44 0.9300 . ?
C45 C58 1.348(6) . ?
C45 C55 1.492(5) . ?
C46 N5 1.330(4) . ?
C46 H46 0.9300 . ?
C47 C49 1.365(5) . ?
C47 H47 0.9300 . ?
C48 H48 0.9300 . ?
C49 C53 1.393(6) . ?
C49 H49 0.9300 . ?
C50 C57 1.352(5) . ?
C50 H50 0.9300 . ?
C51 H51 0.9300 . ?
C53 H53 0.9300 . ?
C55 O12 1.263(7) . ?
C55 N7 1.345(5) . ?
C55 O12' 1.35(3) . ?
C56 C58 1.410(5) . ?
C56 H56 0.9300 . ?
C57 H57 0.9300 . ?
C58 H58 0.9300 . ?
C59 C60 1.386(4) . ?
C59 C62 1.505(4) . ?
C60 C61 1.378(4) . ?
C60 H60 0.9300 . ?
C61 H61 0.9300 . ?
C62 O8 1.241(3) . ?
C62 O7 1.261(3) . ?
N1 Zn1 2.148(2) 1_476 ?
N2 H1M 0.8491 . ?
N3 H2M 0.8450 . ?
N4 Zn2 2.208(2) . ?
N5 Zn1 2.163(2) . ?
N6 H3M 0.8601 . ?
N7 H4M 0.8522 . ?
N8 Zn2 2.142(2) . ?
O1 Zn1 2.0123(19) . ?
O2 Zn1 2.055(2) 2_846 ?
O4 Zn1 2.042(2) 1_655 ?
O5 Zn2 2.084(2) . ?
O6 Zn2 2.457(2) . ?
O7 Zn2 2.0046(18) 1_455 ?
O8 Zn2 2.063(2) 2_667 ?
Zn1 O4 2.042(2) 1_455 ?
Zn1 O2 2.055(2) 2_846 ?
Zn1 N1 2.148(2) 1_634 ?
Zn2 O7 2.0046(18) 1_655 ?
Zn2 O8 2.063(2) 2_667 ?

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
C48 C1 C4 118.6(3) . . ?
C48 C1 C28 122.7(3) . . ?
C4 C1 C28 118.7(3) . . ?
O2 C2 O1 124.3(3) . . ?
O2 C2 C8 118.0(3) . . ?
O1 C2 C8 117.6(3) . . ?
C59 C3 C6 121.2(3) . . ?
C59 C3 H3 119.4 . . ?
C6 C3 H3 119.4 . . ?
C8 C4 C1 120.9(3) . . ?
C8 C4 H4 119.6 . . ?
C1 C4 H4 119.6 . . ?
O6 C5 O5 122.2(3) . . ?
O6 C5 C6 120.2(3) . . ?
O5 C5 C6 117.6(3) . . ?
O6 C5 Zn2 69.96(17) . . ?
O5 C5 Zn2 52.90(14) . . ?
C6 C5 Zn2 165.8(2) . . ?
C21 C6 C3 118.5(3) . . ?
C21 C6 C5 122.5(3) . . ?
C3 C6 C5 119.0(3) . . ?
O10 C7 N3 124.0(3) . . ?
O10 C7 C9 122.8(3) . . ?
N3 C7 C9 113.3(3) . . ?
C4 C8 C51 118.8(3) . . ?
C4 C8 C2 120.1(3) . . ?
C51 C8 C2 121.1(3) . . ?
C36 C9 C10 120.1(3) . . ?
C36 C9 C7 121.1(3) . . ?
C10 C9 C7 118.8(3) . . ?
C47 C10 C9 122.3(3) . . ?
C47 C10 C17 118.9(3) . . ?
C9 C10 C17 118.8(3) . . ?
C18 C11 C22 118.3(3) . . ?
C18 C11 H11 120.8 . . ?
C22 C11 H11 120.8 . . ?
C31 C12 C35 116.3(3) . . ?
C31 C12 N2 124.7(3) . . ?
C35 C12 N2 119.0(3) . . ?
C14 C13 C16 118.8(3) . . ?
C14 C13 H13 120.6 . . ?
C16 C13 H13 120.6 . . ?
N8 C14 C13 124.4(3) . . ?
N8 C14 H14 117.8 . . ?
C13 C14 H14 117.8 . . ?
C16 C15 C20 120.1(3) . . ?
C16 C15 H15 119.9 . . ?
C20 C15 H15 119.9 . . ?
C15 C16 C13 117.2(3) . . ?
C15 C16 N7 119.1(3) . . ?
C13 C16 N7 123.6(3) . . ?
C19 C17 C42 122.8(3) . . ?
C19 C17 C10 119.1(3) . . ?
C42 C17 C10 118.1(3) . . ?
N5 C18 C11 123.8(3) . . ?
N5 C18 H18 118.1 . . ?
C11 C18 H18 118.1 . . ?
C43 C19 C17 119.9(3) . . ?
C43 C19 C26 120.3(3) . . ?
C17 C19 C26 119.4(3) . . ?
N8 C20 C15 123.5(3) . . ?
N8 C20 H20 118.3 . . ?
C15 C20 H20 118.3 . . ?
C61 C21 C6 120.8(3) . . ?
C61 C21 H21 119.6 . . ?
C6 C21 H21 119.6 . . ?
C38 C22 C11 118.5(3) . . ?
C38 C22 N6 119.2(3) . . ?
C11 C22 N6 122.2(4) . . ?
C33 C23 C37 117.3(3) . . ?
C33 C23 N3 119.2(3) . . ?
C37 C23 N3 123.4(3) . . ?
C44 C24 C45 122.9(3) . . ?
C44 C24 C29 118.6(4) . . ?
C45 C24 C29 118.4(4) . . ?
N1 C25 C31 125.7(3) . . ?
N1 C25 H25 117.1 . . ?
C31 C25 H25 117.1 . . ?
O9 C26 N2 122.7(3) . . ?
O9 C26 C19 120.5(3) . . ?
N2 C26 C19 116.7(3) . . ?
N1 C27 C35 124.0(3) . . ?
N1 C27 H27 118.0 . . ?
C35 C27 H27 118.0 . . ?
O4 C28 O3 123.5(3) . . ?
O4 C28 C1 117.8(3) . . ?
O3 C28 C1 118.8(4) . . ?
C57 C29 C40 121.7(3) . . ?
C57 C29 C24 118.8(4) . . ?
C40 C29 C24 119.5(3) . . ?
O11 C30 N6 122.9(3) . . ?
O11 C30 C40 123.5(4) . . ?
N6 C30 C40 113.6(3) . . ?
C25 C31 C12 118.5(3) . . ?
C25 C31 H31 120.7 . . ?
C12 C31 H31 120.7 . . ?
N4 C32 C33 123.5(3) . . ?
N4 C32 H32 118.2 . . ?
C33 C32 H32 118.2 . . ?
C23 C33 C32 119.6(3) . . ?
C23 C33 H33 120.2 . . ?
C32 C33 H33 120.2 . . ?
N4 C34 C37 124.8(3) . . ?
N4 C34 H34 117.6 . . ?
C37 C34 H34 117.6 . . ?
C27 C35 C12 120.5(3) . . ?
C27 C35 H35 119.7 . . ?
C12 C35 H35 119.7 . . ?
C9 C36 C43 120.8(3) . . ?
C9 C36 H36 119.6 . . ?
C43 C36 H36 119.6 . . ?
C34 C37 C23 118.8(3) . . ?
C34 C37 H37 120.6 . . ?
C23 C37 H37 120.6 . . ?
C46 C38 C22 119.3(3) . . ?
C46 C38 H38 120.4 . . ?
C22 C38 H38 120.4 . . ?
C51 C39 C48 120.7(3) . . ?
C51 C39 H39 119.6 . . ?
C48 C39 H39 119.6 . . ?
C56 C40 C29 120.5(3) . . ?
C56 C40 C30 116.8(4) . . ?
C29 C40 C30 122.7(3) . . ?
C44 C41 C50 121.2(4) . . ?
C44 C41 H41 119.4 . . ?
C50 C41 H41 119.4 . . ?
C53 C42 C17 120.7(3) . . ?
C53 C42 H42 119.6 . . ?
C17 C42 H42 119.6 . . ?
C19 C43 C36 120.7(3) . . ?
C19 C43 H43 119.7 . . ?
C36 C43 H43 119.7 . . ?
C41 C44 C24 120.8(4) . . ?
C41 C44 H44 119.6 . . ?
C24 C44 H44 119.6 . . ?
C58 C45 C24 119.9(3) . . ?
C58 C45 C55 115.9(4) . . ?
C24 C45 C55 124.1(4) . . ?
N5 C46 C38 123.5(3) . . ?
N5 C46 H46 118.2 . . ?
C38 C46 H46 118.2 . . ?
C49 C47 C10 121.4(3) . . ?
C49 C47 H47 119.3 . . ?
C10 C47 H47 119.3 . . ?
C39 C48 C1 120.9(3) . . ?
C39 C48 H48 119.5 . . ?
C1 C48 H48 119.5 . . ?
C47 C49 C53 119.5(4) . . ?
C47 C49 H49 120.2 . . ?
C53 C49 H49 120.2 . . ?
C57 C50 C41 120.2(4) . . ?
C57 C50 H50 119.9 . . ?
C41 C50 H50 119.9 . . ?
C39 C51 C8 120.1(3) . . ?
C39 C51 H51 120.0 . . ?
C8 C51 H51 120.0 . . ?
C42 C53 C49 121.3(4) . . ?
C42 C53 H53 119.4 . . ?
C49 C53 H53 119.4 . . ?
O12 C55 N7 119.4(4) . . ?
O12 C55 O12' 53.4(8) . . ?
N7 C55 O12' 114.7(7) . . ?
O12 C55 C45 120.4(4) . . ?
N7 C55 C45 118.1(4) . . ?
O12' C55 C45 112.3(8) . . ?
C40 C56 C58 119.6(4) . . ?
C40 C56 H56 120.2 . . ?
C58 C56 H56 120.2 . . ?
C50 C57 C29 120.4(4) . . ?
C50 C57 H57 119.8 . . ?
C29 C57 H57 119.8 . . ?
C45 C58 C56 122.1(4) . . ?
C45 C58 H58 119.0 . . ?
C56 C58 H58 119.0 . . ?
C60 C59 C3 118.7(3) . . ?
C60 C59 C62 122.2(3) . . ?
C3 C59 C62 119.1(2) . . ?
C61 C60 C59 120.6(3) . . ?
C61 C60 H60 119.7 . . ?
C59 C60 H60 119.7 . . ?
C21 C61 C60 120.2(3) . . ?
C21 C61 H61 119.9 . . ?
C60 C61 H61 119.9 . . ?
O8 C62 O7 124.9(3) . . ?
O8 C62 C59 118.3(3) . . ?
O7 C62 C59 116.7(3) . . ?
C25 N1 C27 114.9(3) . . ?
C25 N1 Zn1 121.88(19) . 1_476 ?
C27 N1 Zn1 123.2(2) . 1_476 ?
C26 N2 C12 127.2(3) . . ?
C26 N2 H1M 120.9 . . ?
C12 N2 H1M 112.0 . . ?
C7 N3 C23 128.3(3) . . ?
C7 N3 H2M 113.8 . . ?
C23 N3 H2M 117.3 . . ?
C34 N4 C32 116.0(3) . . ?
C34 N4 Zn2 118.34(19) . . ?
C32 N4 Zn2 125.2(2) . . ?
C46 N5 C18 116.4(3) . . ?
C46 N5 Zn1 122.3(2) . . ?
C18 N5 Zn1 120.92(19) . . ?
C30 N6 C22 126.5(3) . . ?
C30 N6 H3M 119.2 . . ?
C22 N6 H3M 112.6 . . ?
C55 N7 C16 126.9(3) . . ?
C55 N7 H4M 117.4 . . ?
C16 N7 H4M 115.6 . . ?
C14 N8 C20 116.0(3) . . ?
C14 N8 Zn2 124.70(19) . . ?
C20 N8 Zn2 119.3(2) . . ?
C2 O1 Zn1 125.75(19) . . ?
C2 O2 Zn1 149.21(19) . 2_846 ?
C28 O4 Zn1 106.4(2) . 1_655 ?
C5 O5 Zn2 98.27(18) . . ?
C5 O6 Zn2 81.45(19) . . ?
C62 O7 Zn2 120.43(19) . 1_455 ?
C62 O8 Zn2 145.15(19) . 2_667 ?
O1 Zn1 O4 137.35(10) . 1_455 ?
O1 Zn1 O2 107.24(8) . 2_846 ?
O4 Zn1 O2 114.27(10) 1_455 2_846 ?
O1 Zn1 N1 101.48(9) . 1_634 ?
O4 Zn1 N1 88.24(9) 1_455 1_634 ?
O2 Zn1 N1 89.96(9) 2_846 1_634 ?
O1 Zn1 N5 90.60(9) . . ?
O4 Zn1 N5 84.19(9) 1_455 . ?
O2 Zn1 N5 84.41(9) 2_846 . ?
N1 Zn1 N5 167.74(10) 1_634 . ?
O7 Zn2 O8 114.09(8) 1_655 2_667 ?
O7 Zn2 O5 142.08(9) 1_655 . ?
O8 Zn2 O5 102.23(8) 2_667 . ?
O7 Zn2 N8 102.09(9) 1_655 . ?
O8 Zn2 N8 89.04(9) 2_667 . ?
O5 Zn2 N8 88.58(9) . . ?
O7 Zn2 N4 89.36(9) 1_655 . ?
O8 Zn2 N4 83.89(9) 2_667 . ?
O5 Zn2 N4 83.81(9) . . ?
N8 Zn2 N4 168.27(9) . . ?
O7 Zn2 O6 85.13(8) 1_655 . ?
O8 Zn2 O6 157.79(8) 2_667 . ?
O5 Zn2 O6 57.21(8) . . ?
N8 Zn2 O6 97.99(8) . . ?
N4 Zn2 O6 85.38(9) . . ?
O7 Zn2 C5 113.26(9) 1_655 . ?
O8 Zn2 C5 129.93(10) 2_667 . ?
O5 Zn2 C5 28.83(9) . . ?
N8 Zn2 C5 96.30(9) . . ?
N4 Zn2 C5 81.25(9) . . ?
O6 Zn2 C5 28.59(9) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C48 C1 C4 C8 -1.6(5) . . . . ?
C28 C1 C4 C8 178.0(3) . . . . ?
C59 C3 C6 C21 -1.4(5) . . . . ?
C59 C3 C6 C5 -178.8(3) . . . . ?
O6 C5 C6 C21 23.2(5) . . . . ?
O5 C5 C6 C21 -154.9(3) . . . . ?
Zn2 C5 C6 C21 -110.2(8) . . . . ?
O6 C5 C6 C3 -159.6(3) . . . . ?
O5 C5 C6 C3 22.3(4) . . . . ?
Zn2 C5 C6 C3 67.0(9) . . . . ?
C1 C4 C8 C51 1.6(5) . . . . ?
C1 C4 C8 C2 -177.1(3) . . . . ?
O2 C2 C8 C4 4.0(4) . . . . ?
O1 C2 C8 C4 -178.6(3) . . . . ?
O2 C2 C8 C51 -174.7(3) . . . . ?
O1 C2 C8 C51 2.8(5) . . . . ?
O10 C7 C9 C36 77.5(5) . . . . ?
N3 C7 C9 C36 -102.6(4) . . . . ?
O10 C7 C9 C10 -104.3(4) . . . . ?
N3 C7 C9 C10 75.7(4) . . . . ?
C36 C9 C10 C47 -172.8(4) . . . . ?
C7 C9 C10 C47 8.9(5) . . . . ?
C36 C9 C10 C17 6.3(5) . . . . ?
C7 C9 C10 C17 -172.0(3) . . . . ?
C16 C13 C14 N8 -0.5(6) . . . . ?
C20 C15 C16 C13 -1.1(5) . . . . ?
C20 C15 C16 N7 177.0(3) . . . . ?
C14 C13 C16 C15 1.3(5) . . . . ?
C14 C13 C16 N7 -176.8(3) . . . . ?
C47 C10 C17 C19 179.5(3) . . . . ?
C9 C10 C17 C19 0.3(5) . . . . ?
C47 C10 C17 C42 1.9(5) . . . . ?
C9 C10 C17 C42 -177.3(3) . . . . ?
C22 C11 C18 N5 0.3(5) . . . . ?
C42 C17 C19 C43 171.0(4) . . . . ?
C10 C17 C19 C43 -6.5(5) . . . . ?
C42 C17 C19 C26 -16.1(5) . . . . ?
C10 C17 C19 C26 166.4(3) . . . . ?
C16 C15 C20 N8 0.1(5) . . . . ?
C3 C6 C21 C61 -1.4(5) . . . . ?
C5 C6 C21 C61 175.8(3) . . . . ?
C18 C11 C22 C38 0.2(5) . . . . ?
C18 C11 C22 N6 177.5(3) . . . . ?
C43 C19 C26 O9 128.5(4) . . . . ?
C17 C19 C26 O9 -44.4(5) . . . . ?
C43 C19 C26 N2 -49.9(5) . . . . ?
C17 C19 C26 N2 137.2(3) . . . . ?
C48 C1 C28 O4 -168.5(4) . . . . ?
C4 C1 C28 O4 12.0(5) . . . . ?
C48 C1 C28 O3 12.7(5) . . . . ?
C4 C1 C28 O3 -166.9(3) . . . . ?
C44 C24 C29 C57 0.6(5) . . . . ?
C45 C24 C29 C57 178.9(4) . . . . ?
C44 C24 C29 C40 -176.5(3) . . . . ?
C45 C24 C29 C40 1.8(6) . . . . ?
N1 C25 C31 C12 0.2(6) . . . . ?
C35 C12 C31 C25 1.6(6) . . . . ?
N2 C12 C31 C25 -179.8(3) . . . . ?
C37 C23 C33 C32 -0.8(5) . . . . ?
N3 C23 C33 C32 -178.1(3) . . . . ?
N4 C32 C33 C23 -0.4(6) . . . . ?
N1 C27 C35 C12 -0.1(7) . . . . ?
C31 C12 C35 C27 -1.7(6) . . . . ?
N2 C12 C35 C27 179.7(4) . . . . ?
C10 C9 C36 C43 -6.9(5) . . . . ?
C7 C9 C36 C43 171.4(3) . . . . ?
N4 C34 C37 C23 0.0(6) . . . . ?
C33 C23 C37 C34 1.0(5) . . . . ?
N3 C23 C37 C34 178.1(3) . . . . ?
C11 C22 C38 C46 0.3(5) . . . . ?
N6 C22 C38 C46 -177.0(3) . . . . ?
C57 C29 C40 C56 -177.6(5) . . . . ?
C24 C29 C40 C56 -0.6(7) . . . . ?
C57 C29 C40 C30 4.2(6) . . . . ?
C24 C29 C40 C30 -178.8(4) . . . . ?
O11 C30 C40 C56 -113.5(5) . . . . ?
N6 C30 C40 C56 67.6(6) . . . . ?
O11 C30 C40 C29 64.8(6) . . . . ?
N6 C30 C40 C29 -114.2(4) . . . . ?
C19 C17 C42 C53 -178.0(4) . . . . ?
C10 C17 C42 C53 -0.5(6) . . . . ?
C17 C19 C43 C36 6.2(5) . . . . ?
C26 C19 C43 C36 -166.7(3) . . . . ?
C9 C36 C43 C19 0.6(6) . . . . ?
C50 C41 C44 C24 -0.9(7) . . . . ?
C45 C24 C44 C41 -177.8(4) . . . . ?
C29 C24 C44 C41 0.4(6) . . . . ?
C44 C24 C45 C58 175.4(5) . . . . ?
C29 C24 C45 C58 -2.8(7) . . . . ?
C44 C24 C45 C55 0.1(7) . . . . ?
C29 C24 C45 C55 -178.1(4) . . . . ?
C22 C38 C46 N5 -1.5(6) . . . . ?
C9 C10 C47 C49 178.4(4) . . . . ?
C17 C10 C47 C49 -0.7(6) . . . . ?
C51 C39 C48 C1 1.1(8) . . . . ?
C4 C1 C48 C39 0.2(6) . . . . ?
C28 C1 C48 C39 -179.4(4) . . . . ?
C10 C47 C49 C53 -1.9(8) . . . . ?
C44 C41 C50 C57 0.3(7) . . . . ?
C48 C39 C51 C8 -1.1(7) . . . . ?
C4 C8 C51 C39 -0.2(6) . . . . ?
C2 C8 C51 C39 178.5(4) . . . . ?
C17 C42 C53 C49 -2.1(8) . . . . ?
C47 C49 C53 C42 3.3(9) . . . . ?
C58 C45 C55 O12 -35.7(11) . . . . ?
C24 C45 C55 O12 139.8(8) . . . . ?
C58 C45 C55 N7 127.7(6) . . . . ?
C24 C45 C55 N7 -56.8(8) . . . . ?
C58 C45 C55 O12' -95.3(12) . . . . ?
C24 C45 C55 O12' 80.2(11) . . . . ?
C29 C40 C56 C58 0.3(8) . . . . ?
C30 C40 C56 C58 178.6(5) . . . . ?
C41 C50 C57 C29 0.7(6) . . . . ?
C40 C29 C57 C50 175.9(4) . . . . ?
C24 C29 C57 C50 -1.2(6) . . . . ?
C24 C45 C58 C56 2.6(9) . . . . ?
C55 C45 C58 C56 178.3(6) . . . . ?
C40 C56 C58 C45 -1.3(10) . . . . ?
C6 C3 C59 C60 2.6(4) . . . . ?
C6 C3 C59 C62 -177.5(3) . . . . ?
C3 C59 C60 C61 -0.9(5) . . . . ?
C62 C59 C60 C61 179.2(3) . . . . ?
C6 C21 C61 C60 3.1(6) . . . . ?
C59 C60 C61 C21 -2.0(6) . . . . ?
C60 C59 C62 O8 177.3(3) . . . . ?
C3 C59 C62 O8 -2.6(4) . . . . ?
C60 C59 C62 O7 -5.3(4) . . . . ?
C3 C59 C62 O7 174.7(3) . . . . ?
C31 C25 N1 C27 -1.9(6) . . . . ?
C31 C25 N1 Zn1 -179.2(3) . . . 1_476 ?
C35 C27 N1 C25 1.9(6) . . . . ?
C35 C27 N1 Zn1 179.2(3) . . . 1_476 ?
O9 C26 N2 C12 -2.9(6) . . . . ?
C19 C26 N2 C12 175.4(3) . . . . ?
C31 C12 N2 C26 3.0(6) . . . . ?
C35 C12 N2 C26 -178.4(4) . . . . ?
O10 C7 N3 C23 8.9(5) . . . . ?
C9 C7 N3 C23 -171.0(3) . . . . ?
C33 C23 N3 C7 -165.4(3) . . . . ?
C37 C23 N3 C7 17.5(5) . . . . ?
C37 C34 N4 C32 -1.2(5) . . . . ?
C37 C34 N4 Zn2 171.4(3) . . . . ?
C33 C32 N4 C34 1.3(5) . . . . ?
C33 C32 N4 Zn2 -170.6(3) . . . . ?
C38 C46 N5 C18 2.0(5) . . . . ?
C38 C46 N5 Zn1 -171.2(3) . . . . ?
C11 C18 N5 C46 -1.4(5) . . . . ?
C11 C18 N5 Zn1 171.9(3) . . . . ?
O11 C30 N6 C22 9.4(7) . . . . ?
C40 C30 N6 C22 -171.6(4) . . . . ?
C38 C22 N6 C30 -152.6(4) . . . . ?
C11 C22 N6 C30 30.2(6) . . . . ?
O12 C55 N7 C16 -18.7(11) . . . . ?
O12' C55 N7 C16 41.7(13) . . . . ?
C45 C55 N7 C16 177.7(4) . . . . ?
C15 C16 N7 C55 171.9(5) . . . . ?
C13 C16 N7 C55 -10.0(7) . . . . ?
C13 C14 N8 C20 -0.6(5) . . . . ?
C13 C14 N8 Zn2 -179.2(3) . . . . ?
C15 C20 N8 C14 0.8(5) . . . . ?
C15 C20 N8 Zn2 179.5(3) . . . . ?
O2 C2 O1 Zn1 -17.7(4) . . . . ?
C8 C2 O1 Zn1 165.05(19) . . . . ?
O1 C2 O2 Zn1 101.4(4) . . . 2_846 ?
C8 C2 O2 Zn1 -81.4(4) . . . 2_846 ?
O3 C28 O4 Zn1 -3.9(4) . . . 1_655 ?
C1 C28 O4 Zn1 177.3(2) . . . 1_655 ?
O6 C5 O5 Zn2 -10.5(3) . . . . ?
C6 C5 O5 Zn2 167.5(2) . . . . ?
O5 C5 O6 Zn2 8.9(3) . . . . ?
C6 C5 O6 Zn2 -169.0(3) . . . . ?
O8 C62 O7 Zn2 -13.6(4) . . . 1_455 ?
C59 C62 O7 Zn2 169.22(18) . . . 1_455 ?
O7 C62 O8 Zn2 93.8(4) . . . 2_667 ?
C59 C62 O8 Zn2 -89.0(4) . . . 2_667 ?
C2 O1 Zn1 O4 176.6(2) . . . 1_455 ?
C2 O1 Zn1 O2 -17.0(2) . . . 2_846 ?
C2 O1 Zn1 N1 76.5(2) . . . 1_634 ?
C2 O1 Zn1 N5 -101.4(2) . . . . ?
C46 N5 Zn1 O1 -31.1(2) . . . . ?
C18 N5 Zn1 O1 156.0(2) . . . . ?
C46 N5 Zn1 O4 106.5(3) . . . 1_455 ?
C18 N5 Zn1 O4 -66.4(2) . . . 1_455 ?
C46 N5 Zn1 O2 -138.4(3) . . . 2_846 ?
C18 N5 Zn1 O2 48.7(2) . . . 2_846 ?
C46 N5 Zn1 N1 158.6(4) . . . 1_634 ?
C18 N5 Zn1 N1 -14.3(6) . . . 1_634 ?
C5 O5 Zn2 O7 -2.2(3) . . . 1_655 ?
C5 O5 Zn2 O8 -165.46(18) . . . 2_667 ?
C5 O5 Zn2 N8 105.84(19) . . . . ?
C5 O5 Zn2 N4 -83.10(19) . . . . ?
C5 O5 Zn2 O6 5.39(17) . . . . ?
C14 N8 Zn2 O7 -9.8(3) . . . 1_655 ?
C20 N8 Zn2 O7 171.6(2) . . . 1_655 ?
C14 N8 Zn2 O8 104.7(3) . . . 2_667 ?
C20 N8 Zn2 O8 -73.9(2) . . . 2_667 ?
C14 N8 Zn2 O5 -153.1(3) . . . . ?
C20 N8 Zn2 O5 28.3(2) . . . . ?
C14 N8 Zn2 N4 157.5(4) . . . . ?
C20 N8 Zn2 N4 -21.1(6) . . . . ?
C14 N8 Zn2 O6 -96.5(3) . . . . ?
C20 N8 Zn2 O6 84.9(2) . . . . ?
C14 N8 Zn2 C5 -125.3(3) . . . . ?
C20 N8 Zn2 C5 56.2(2) . . . . ?
C34 N4 Zn2 O7 171.8(2) . . . 1_655 ?
C32 N4 Zn2 O7 -16.5(3) . . . 1_655 ?
C34 N4 Zn2 O8 57.4(2) . . . 2_667 ?
C32 N4 Zn2 O8 -130.8(3) . . . 2_667 ?
C34 N4 Zn2 O5 -45.6(2) . . . . ?
C32 N4 Zn2 O5 126.2(3) . . . . ?
C34 N4 Zn2 N8 4.2(6) . . . . ?
C32 N4 Zn2 N8 176.0(4) . . . . ?
C34 N4 Zn2 O6 -103.1(2) . . . . ?
C32 N4 Zn2 O6 68.7(3) . . . . ?
C34 N4 Zn2 C5 -74.6(3) . . . . ?
C32 N4 Zn2 C5 97.2(3) . . . . ?
C5 O6 Zn2 O7 169.92(18) . . . 1_655 ?
C5 O6 Zn2 O8 18.9(3) . . . 2_667 ?
C5 O6 Zn2 O5 -5.43(16) . . . . ?
C5 O6 Zn2 N8 -88.52(18) . . . . ?
C5 O6 Zn2 N4 80.17(18) . . . . ?
O6 C5 Zn2 O7 -10.94(19) . . . 1_655 ?
O5 C5 Zn2 O7 178.55(17) . . . 1_655 ?
C6 C5 Zn2 O7 127.1(8) . . . 1_655 ?
O6 C5 Zn2 O8 -170.83(15) . . . 2_667 ?
O5 C5 Zn2 O8 18.7(2) . . . 2_667 ?
C6 C5 Zn2 O8 -32.8(9) . . . 2_667 ?
O6 C5 Zn2 O5 170.5(3) . . . . ?
C6 C5 Zn2 O5 -51.5(8) . . . . ?
O6 C5 Zn2 N8 95.13(17) . . . . ?
O5 C5 Zn2 N8 -75.37(19) . . . . ?
C6 C5 Zn2 N8 -126.8(8) . . . . ?
O6 C5 Zn2 N4 -96.44(17) . . . . ?
O5 C5 Zn2 N4 93.05(19) . . . . ?
C6 C5 Zn2 N4 41.6(8) . . . . ?
O5 C5 Zn2 O6 -170.5(3) . . . . ?
C6 C5 Zn2 O6 138.0(9) . . . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.455
_refine_diff_density_min         -0.431
_refine_diff_density_rms         0.081
_database_code_depnum_ccdc_archive 'CCDC 897888'
