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

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

data_Caor_ppb_Zn_MOF_1
_database_code_depnum_ccdc_archive 'CCDC 1410694'
_audit_update_record             
;
2015-07-14 deposited with the CCDC.
2016-01-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C168 H118 N10 O31 Zn8'
_chemical_formula_weight         3295.67

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

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P21/a

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

_cell_length_a                   15.4739(2)
_cell_length_b                   57.1814(6)
_cell_length_c                   24.7469(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 94.6020(10)
_cell_angle_gamma                90.00
_cell_volume                     21825.9(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    31174
_cell_measurement_theta_min      3.5610
_cell_measurement_theta_max      73.4250

_exptl_crystal_description       rectangular
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.0442
_exptl_crystal_size_mid          0.0246
_exptl_crystal_size_min          0.0124
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.002
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             6736
_exptl_absorpt_coefficient_mu    1.405
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.940
_exptl_absorpt_correction_T_max  0.983
_exptl_absorpt_process_details   
'CrysAlisPro, Agilent Technologies, Version 1.171.37.33'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            42631
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0474
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       69
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         3.26
_diffrn_reflns_theta_max         73.43
_reflns_number_total             42631
_reflns_number_gt                31239
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
'CrysAlisPro, Agilent Technologies, Version 1.171.37.33'
_computing_cell_refinement       
'CrysAlisPro, Agilent Technologies, Version 1.171.37.33'
_computing_data_reduction        
'CrysAlisPro, Agilent Technologies, Version 1.171.37.33'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.2000P)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         42631
_refine_ls_number_parameters     1942
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1302
_refine_ls_R_factor_gt           0.1114
_refine_ls_wR_factor_ref         0.2419
_refine_ls_wR_factor_gt          0.2154
_refine_ls_goodness_of_fit_ref   1.364
_refine_ls_restrained_S_all      1.364
_refine_ls_shift/su_max          0.019
_refine_ls_shift/su_mean         0.014

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 0.003 0.500 8976 1322 ' '
2 0.045 0.901 0.085 19 1 ' '
3 0.454 0.401 0.915 19 1 ' '
4 0.546 0.599 0.085 19 1 ' '
5 0.954 0.099 0.915 19 2 ' '
_platon_squeeze_details          
;
;
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.54571(4) 0.456747(11) 0.75236(3) 0.02111(16) Uani 1 1 d . . .
Zn2 Zn 0.44595(4) 0.484764(11) 0.84117(3) 0.02161(16) Uani 1 1 d . . .
Zn3 Zn 0.37276(4) 0.483609(11) 0.72071(3) 0.02169(16) Uani 1 1 d . . .
Zn4 Zn 0.54171(4) 0.513773(11) 0.74482(3) 0.02338(16) Uani 1 1 d . . .
Zn5 Zn 0.86546(4) 0.653422(11) 0.27606(3) 0.02407(16) Uani 1 1 d . . .
Zn6 Zn 0.95962(4) 0.678801(12) 0.17664(3) 0.02688(17) Uani 1 1 d . . .
Zn7 Zn 1.03502(4) 0.681280(12) 0.30069(3) 0.02798(17) Uani 1 1 d . . .
Zn8 Zn 0.85872(5) 0.707392(12) 0.26746(3) 0.02978(18) Uani 1 1 d . . .
O1 O 0.6692(2) 0.46762(7) 0.74126(14) 0.0263(7) Uani 1 1 d . . .
O12 O 1.2695(2) 0.48005(7) -0.23923(15) 0.0277(7) Uani 1 1 d . . .
O23 O 0.9890(2) 0.95759(7) 0.33068(14) 0.0285(7) Uani 1 1 d . . .
O28 O 0.4238(2) 0.43876(7) 0.76885(19) 0.0345(9) Uani 1 1 d . . .
O11 O 1.3230(2) 0.48030(7) -0.15204(16) 0.0292(7) Uani 1 1 d . . .
O20 O 0.9822(2) 0.96612(7) 0.10533(14) 0.0269(7) Uani 1 1 d . . .
O24 O 1.1336(2) 0.96143(7) 0.33961(15) 0.0291(8) Uani 1 1 d . . .
O10 O 0.9006(3) 0.64774(6) 0.15335(16) 0.0319(8) Uani 1 1 d . . .
O26 O 0.9300(2) 0.68047(6) 0.25436(15) 0.0264(7) Uani 1 1 d . . .
O19 O 0.9110(2) 0.94718(6) 0.16737(14) 0.0263(7) Uani 1 1 d . . .
O27 O 0.5860(3) 0.42166(7) 0.73367(16) 0.0323(8) Uani 1 1 d . . .
O25 O 0.4796(2) 0.48627(6) 0.76826(15) 0.0245(7) Uani 1 1 d . . .
O14 O 1.0807(3) 0.66243(8) 0.1948(2) 0.0415(10) Uani 1 1 d . . .
O7 O 0.7398(3) 0.69827(7) 0.28684(17) 0.0332(8) Uani 1 1 d . . .
O13 O 1.1405(2) 0.68445(7) 0.26298(16) 0.0323(8) Uani 1 1 d . . .
O8 O 0.7601(3) 0.66113(7) 0.31239(17) 0.0339(8) Uani 1 1 d . . .
O4 O 0.9297(2) 0.63327(7) 0.32945(17) 0.0318(8) Uani 1 1 d . . .
O2 O 0.6489(2) 0.50558(7) 0.71679(17) 0.0337(8) Uani 1 1 d . . .
O18 O 0.8465(3) 0.69877(7) 0.14886(17) 0.0342(8) Uani 1 1 d . . .
O9 O 0.8253(3) 0.63288(7) 0.21785(17) 0.0372(9) Uani 1 1 d . . .
O31 O 0.4571(3) 0.51629(7) 0.87740(17) 0.0363(9) Uani 1 1 d . . .
O3 O 1.0607(3) 0.65103(7) 0.33790(19) 0.0391(9) Uani 1 1 d . . .
O6 O 0.3391(3) 0.51402(7) 0.68512(17) 0.0331(8) Uani 1 1 d . . .
O16 O 1.5590(3) 0.53509(8) -0.19188(18) 0.0406(10) Uani 1 1 d . . .
O17 O 0.8288(3) 0.72846(7) 0.20677(17) 0.0365(9) Uani 1 1 d . . .
O5 O 0.4700(3) 0.53007(8) 0.68715(19) 0.0402(10) Uani 1 1 d . . .
O21 O 1.0295(3) 0.70456(11) 0.3560(2) 0.0596(15) Uani 1 1 d . . .
N3 N 0.6673(2) 0.50041(8) -0.07105(18) 0.0245(8) Uani 1 1 d . . .
H3 H 0.6187 0.4927 -0.0790 0.029 Uiso 1 1 calc R . .
O29 O 1.0229(3) 0.71226(8) 0.1863(2) 0.0454(10) Uani 1 1 d . . .
N4 N 1.7317(3) 0.66988(8) 0.08508(19) 0.0304(9) Uani 1 1 d . . .
H4 H 1.7802 0.6770 0.0967 0.036 Uiso 1 1 calc R . .
O15 O 1.6089(4) 0.55853(10) -0.2547(2) 0.0622(17) Uani 1 1 d . . .
O30 O 0.9863(3) 0.68079(8) 0.09334(18) 0.0433(10) Uani 1 1 d . . .
N1 N 1.2530(3) 0.49628(8) 0.55000(18) 0.0290(9) Uani 1 1 d . . .
H1 H 1.3039 0.4894 0.5542 0.035 Uiso 1 1 calc R . .
N8 N 0.3883(4) 0.40008(10) 0.7574(3) 0.0446(12) Uani 1 1 d . . .
O22 O 0.9050(3) 0.72389(8) 0.3308(2) 0.0476(11) Uani 1 1 d . . .
N7 N 0.6976(3) 0.39566(9) 0.7309(2) 0.0362(10) Uani 1 1 d . . .
N2 N 0.1459(3) 0.66572(9) 0.4648(2) 0.0366(11) Uani 1 1 d . . .
H2 H 0.0946 0.6724 0.4605 0.044 Uiso 1 1 calc R . .
N5 N 0.6785(6) 0.83203(11) -0.1393(2) 0.0606(19) Uani 1 1 d . . .
H5 H 0.6565 0.8311 -0.1732 0.073 Uiso 1 1 calc R . .
C68 C 0.7441(2) 0.49675(5) -0.09460(12) 0.0000(5) Uiso 1 1 d . . .
C37 C 0.2881(3) 0.65728(10) 0.4562(2) 0.0289(10) Uani 1 1 d . . .
N6 N 1.1124(6) 0.83598(11) 0.6510(2) 0.066(2) Uani 1 1 d . . .
H6 H 1.1291 0.8362 0.6858 0.079 Uiso 1 1 calc R . .
C78 C 1.2617(2) 0.48160(5) -0.18902(12) 0.0000(5) Uiso 1 1 d . . .
C1 C 0.6934(2) 0.48655(5) 0.72023(12) 0.0000(5) Uiso 1 1 d . . .
C17 C 1.1804(3) 0.49125(9) 0.5784(2) 0.0245(9) Uani 1 1 d . . .
C2 C 0.7808(3) 0.48691(9) 0.6984(2) 0.0229(9) Uani 1 1 d . . .
C63 C 0.8083(2) 0.51201(5) -0.07036(12) 0.0000(5) Uiso 1 1 d . . .
C72 C 1.0037(3) 0.49235(9) -0.1404(2) 0.0258(10) Uani 1 1 d . . .
C7 C 0.8318(3) 0.46713(9) 0.69861(19) 0.0259(10) Uani 1 1 d . . .
H7 H 0.8126 0.4531 0.7143 0.031 Uiso 1 1 calc R . .
C65 C 0.9136(3) 0.49492(8) -0.12465(19) 0.0218(9) Uani 1 1 d . . .
C69 C 0.6788(3) 0.51830(9) -0.0326(2) 0.0244(9) Uani 1 1 d . . .
C10 C 1.1112(3) 0.50555(9) 0.5597(2) 0.0254(10) Uani 1 1 d . . .
C18 C 1.1732(3) 0.47503(10) 0.6207(2) 0.0262(10) Uani 1 1 d . . .
H18 H 1.2201 0.4652 0.6334 0.031 Uiso 1 1 calc R . .
C66 C 0.8468(3) 0.48063(9) -0.1501(2) 0.0250(10) Uani 1 1 d . . .
H66 H 0.8608 0.4702 -0.1780 0.030 Uiso 1 1 calc R . .
C89 C 1.6343(4) 0.64745(9) 0.0349(2) 0.0314(11) Uani 1 1 d . . .
C27 C 0.3888(4) 0.52994(10) 0.6753(2) 0.0291(11) Uani 1 1 d . . .
C62 C 0.7659(3) 0.52629(9) -0.03189(19) 0.0232(9) Uani 1 1 d . . .
C127 C 0.8884(3) 0.93510(9) 0.0769(2) 0.0252(10) Uani 1 1 d . . .
C42 C 0.2176(3) 0.67135(9) 0.4368(2) 0.0277(10) Uani 1 1 d . . .
C61 C 0.7930(3) 0.54550(9) 0.00000(19) 0.0240(9) Uani 1 1 d . . .
H61 H 0.8501 0.5515 -0.0008 0.029 Uiso 1 1 calc R . .
C8 C 1.0231(3) 0.48857(9) 0.6254(2) 0.0242(9) Uani 1 1 d . . .
C5 C 0.9391(3) 0.48804(9) 0.65280(19) 0.0252(10) Uani 1 1 d . . .
C23 C 1.0472(4) 0.61342(10) 0.3746(2) 0.0292(10) Uani 1 1 d . . .
C76 C 1.1022(4) 0.48660(11) -0.2109(2) 0.0331(11) Uani 1 1 d . . .
H76 H 1.1113 0.4850 -0.2482 0.040 Uiso 1 1 calc R . .
C74 C 1.1575(3) 0.48770(9) -0.1174(2) 0.0271(10) Uani 1 1 d . . .
H74 H 1.2047 0.4867 -0.0905 0.032 Uiso 1 1 calc R . .
C156 C 1.0608(4) 0.95334(9) 0.3547(2) 0.0286(10) Uani 1 1 d . . .
C75 C 1.1726(3) 0.48529(8) -0.1722(2) 0.0209(9) Uani 1 1 d . . .
C77 C 1.0199(3) 0.49018(10) -0.1956(2) 0.0279(10) Uani 1 1 d . . .
H77 H 0.9729 0.4912 -0.2227 0.033 Uiso 1 1 calc R . .
C11 C 1.1418(3) 0.52091(10) 0.5183(2) 0.0272(10) Uani 1 1 d . . .
C88 C 1.5919(4) 0.65649(10) 0.0817(2) 0.0307(11) Uani 1 1 d . . .
C64 C 0.8933(3) 0.51075(9) -0.0849(2) 0.0238(9) Uani 1 1 d . . .
H64 H 0.9369 0.5206 -0.0678 0.029 Uiso 1 1 calc R . .
C141 C 1.0750(4) 0.84810(11) 0.5652(2) 0.0382(13) Uani 1 1 d . . .
C57 C 0.7625(4) 0.57589(9) 0.0676(2) 0.0295(10) Uani 1 1 d . . .
C70 C 0.6209(3) 0.52755(9) 0.0008(2) 0.0267(10) Uani 1 1 d . . .
H70 H 0.5639 0.5215 0.0017 0.032 Uiso 1 1 calc R . .
C36 C 0.2584(3) 0.64203(10) 0.4967(2) 0.0294(10) Uani 1 1 d . . .
C38 C 0.3682(3) 0.65913(9) 0.4340(2) 0.0268(10) Uani 1 1 d . . .
H38 H 0.4151 0.6494 0.4471 0.032 Uiso 1 1 calc R . .
C54 C 0.8204(3) 0.61332(9) 0.1347(2) 0.0299(11) Uani 1 1 d . . .
C60 C 0.7342(3) 0.55570(9) 0.0331(2) 0.0276(10) Uani 1 1 d . . .
C128 C 0.9108(4) 0.93648(10) 0.0231(2) 0.0308(11) Uani 1 1 d . . .
H128 H 0.9508 0.9480 0.0130 0.037 Uiso 1 1 calc R . .
C130 C 0.9305(3) 0.95041(9) 0.1203(2) 0.0278(10) Uani 1 1 d . . .
C86 C 1.4900(3) 0.66697(9) 0.1453(2) 0.0273(10) Uani 1 1 d . . .
C9 C 1.0317(3) 0.50400(9) 0.5827(2) 0.0273(10) Uani 1 1 d . . .
H9 H 0.9840 0.5134 0.5693 0.033 Uiso 1 1 calc R . .
C153 C 1.0684(3) 0.93686(9) 0.4014(2) 0.0281(10) Uani 1 1 d . . .
C13 C 1.1571(3) 0.55238(10) 0.4552(2) 0.0272(10) Uani 1 1 d . . .
C19 C 1.0932(3) 0.47421(8) 0.64259(19) 0.0219(9) Uani 1 1 d . . .
H19 H 1.0858 0.4633 0.6708 0.026 Uiso 1 1 calc R . .
C20 C 1.1196(3) 0.57341(10) 0.4277(2) 0.0289(10) Uani 1 1 d . . .
C12 C 1.1070(3) 0.53926(10) 0.4884(2) 0.0284(10) Uani 1 1 d . . .
H12 H 1.0476 0.5431 0.4902 0.034 Uiso 1 1 calc R . .
C28 C 0.3529(3) 0.55103(9) 0.6463(2) 0.0261(10) Uani 1 1 d . . .
C73 C 1.0753(3) 0.49150(8) -0.1020(2) 0.0244(9) Uani 1 1 d . . .
H73 H 1.0669 0.4936 -0.0647 0.029 Uiso 1 1 calc R . .
C6 C 0.9115(3) 0.46764(9) 0.6759(2) 0.0241(9) Uani 1 1 d . . .
H8 H 0.9467 0.4540 0.6762 0.029 Uiso 1 1 calc R . .
C29 C 0.2666(4) 0.55102(10) 0.6233(2) 0.0302(11) Uani 1 1 d . . .
H29 H 0.2323 0.5373 0.6256 0.036 Uiso 1 1 calc R . .
C31 C 0.2822(3) 0.59060(10) 0.5919(2) 0.0286(10) Uani 1 1 d . . .
C46 C 0.4634(3) 0.67659(10) 0.3687(2) 0.0288(10) Uani 1 1 d . . .
C3 C 0.8111(3) 0.50747(10) 0.6765(2) 0.0287(10) Uani 1 1 d . . .
H10 H 0.7767 0.5212 0.6767 0.034 Uiso 1 1 calc R . .
C152 C 1.0002(3) 0.92166(10) 0.4093(2) 0.0286(10) Uani 1 1 d . . .
H152 H 0.9492 0.9223 0.3852 0.034 Uiso 1 1 calc R . .
C47 C 0.5175(3) 0.65704(9) 0.3698(2) 0.0253(9) Uani 1 1 d . . .
H47 H 0.4978 0.6427 0.3837 0.030 Uiso 1 1 calc R . .
C142 C 1.0652(4) 0.86446(10) 0.5235(2) 0.0317(11) Uani 1 1 d . . .
H142 H 1.0432 0.8597 0.4882 0.038 Uiso 1 1 calc R . .
C39 C 0.3796(3) 0.67502(10) 0.3931(2) 0.0285(10) Uani 1 1 d . . .
C83 C 1.3998(4) 0.66796(11) 0.1628(2) 0.0345(12) Uani 1 1 d . . .
C30 C 0.2315(4) 0.57042(11) 0.5976(2) 0.0357(12) Uani 1 1 d . . .
H30 H 0.1725 0.5703 0.5836 0.043 Uiso 1 1 calc R . .
C24 C 1.1352(3) 0.61278(10) 0.3931(2) 0.0329(11) Uani 1 1 d . . .
H24 H 1.1709 0.6260 0.3884 0.040 Uiso 1 1 calc R . .
C98 C 1.6458(4) 0.60825(10) -0.0876(3) 0.0376(13) Uani 1 1 d . . .
C99 C 1.6052(4) 0.58760(10) -0.0734(3) 0.0349(12) Uani 1 1 d . . .
H99 H 1.5896 0.5854 -0.0373 0.042 Uiso 1 1 calc R . .
C56 C 0.7365(3) 0.57758(10) 0.1208(2) 0.0299(11) Uani 1 1 d . . .
H56 H 0.6991 0.5661 0.1340 0.036 Uiso 1 1 calc R . .
C71 C 0.6501(4) 0.54639(9) 0.0332(2) 0.0289(10) Uani 1 1 d . . .
H71 H 0.6112 0.5532 0.0565 0.035 Uiso 1 1 calc R . .
C154 C 1.1429(4) 0.93601(10) 0.4376(2) 0.0321(11) Uani 1 1 d . . .
H154 H 1.1900 0.9463 0.4331 0.038 Uiso 1 1 calc R . .
C4 C 0.8903(3) 0.50819(9) 0.6544(2) 0.0270(10) Uani 1 1 d . . .
H11 H 0.9110 0.5224 0.6405 0.032 Uiso 1 1 calc R . .
C26 C 1.0103(4) 0.63447(10) 0.3453(2) 0.0289(10) Uani 1 1 d . . .
C53 C 0.8492(3) 0.63270(9) 0.1703(2) 0.0269(10) Uani 1 1 d . . .
C21 C 1.0320(3) 0.57452(9) 0.4090(2) 0.0282(10) Uani 1 1 d . . .
H21 H 0.9961 0.5614 0.4140 0.034 Uiso 1 1 calc R . .
C160 C 0.4283(5) 0.41810(12) 0.7812(3) 0.0471(16) Uani 1 1 d . . .
H160 H 0.4659 0.4145 0.8123 0.056 Uiso 1 1 calc R . .
C95 C 1.6567(3) 0.66959(9) 0.1112(2) 0.0249(9) Uani 1 1 d . . .
C49 C 0.6287(4) 0.67862(10) 0.3281(2) 0.0290(10) Uani 1 1 d . . .
C22 C 0.9959(4) 0.59397(10) 0.3835(2) 0.0304(11) Uani 1 1 d . . .
H22 H 0.9359 0.5942 0.3719 0.036 Uiso 1 1 calc R . .
C43 C 0.1692(3) 0.64796(10) 0.5001(2) 0.0293(10) Uani 1 1 d . . .
C40 C 0.3072(4) 0.68945(11) 0.3753(2) 0.0335(12) Uani 1 1 d . . .
H40 H 0.3148 0.7006 0.3476 0.040 Uiso 1 1 calc R . .
C155 C 1.1476(4) 0.92024(10) 0.4797(2) 0.0332(11) Uani 1 1 d . . .
H155 H 1.1985 0.9197 0.5038 0.040 Uiso 1 1 calc R . .
C143 C 1.0876(4) 0.88778(11) 0.5334(2) 0.0354(12) Uani 1 1 d . . .
C16 C 1.2291(3) 0.51432(10) 0.5136(2) 0.0296(11) Uani 1 1 d . . .
C33 C 0.4038(4) 0.57073(10) 0.6398(2) 0.0310(11) Uani 1 1 d . . .
H33 H 0.4630 0.5707 0.6534 0.037 Uiso 1 1 calc R . .
C150 C 1.0791(4) 0.90507(9) 0.4876(2) 0.0291(10) Uani 1 1 d . . .
C93 C 1.7747(4) 0.65296(10) -0.0019(3) 0.0388(13) Uani 1 1 d . . .
H93 H 1.8301 0.6602 -0.0009 0.047 Uiso 1 1 calc R . .
C117 C 0.7788(4) 0.88632(10) -0.0414(2) 0.0346(12) Uani 1 1 d . . .
C41 C 0.2275(4) 0.68805(10) 0.3957(3) 0.0362(12) Uani 1 1 d . . .
H41 H 0.1809 0.6979 0.3828 0.043 Uiso 1 1 calc R . .
C94 C 1.7190(4) 0.65737(9) 0.0381(2) 0.0316(11) Uani 1 1 d . . .
C67 C 0.7630(3) 0.48136(9) -0.1360(2) 0.0270(10) Uani 1 1 d . . .
H67 H 0.7193 0.4718 -0.1536 0.032 Uiso 1 1 calc R . .
C100 C 1.5880(4) 0.57053(11) -0.1112(2) 0.0365(12) Uani 1 1 d . . .
H100 H 1.5597 0.5566 -0.1015 0.044 Uiso 1 1 calc R . .
C104 C 1.5922(5) 0.55492(13) -0.2072(3) 0.0519(19) Uani 1 1 d . . .
C151 C 1.0053(4) 0.90574(10) 0.4513(2) 0.0306(11) Uani 1 1 d . . .
H151 H 0.9586 0.8953 0.4555 0.037 Uiso 1 1 calc R . .
C96 C 1.6401(4) 0.67998(9) 0.1603(2) 0.0296(11) Uani 1 1 d . . .
H96 H 1.6845 0.6880 0.1816 0.035 Uiso 1 1 calc R . .
C59 C 0.8440(4) 0.61142(10) 0.0814(2) 0.0317(11) Uani 1 1 d . . .
H59 H 0.8799 0.6231 0.0674 0.038 Uiso 1 1 calc R . .
C101 C 1.6120(5) 0.57341(11) -0.1645(3) 0.0442(16) Uani 1 1 d . . .
C58 C 0.8159(4) 0.59299(9) 0.0490(2) 0.0315(11) Uani 1 1 d . . .
H58 H 0.8336 0.5920 0.0132 0.038 Uiso 1 1 calc R . .
C157 C 0.6633(3) 0.41626(9) 0.7440(2) 0.0262(10) Uani 1 1 d . . .
H157 H 0.7005 0.4274 0.7624 0.031 Uiso 1 1 calc R . .
C50 C 0.5740(4) 0.69830(9) 0.3266(2) 0.0319(11) Uani 1 1 d . . .
H50 H 0.5928 0.7125 0.3116 0.038 Uiso 1 1 calc R . .
C55 C 0.7653(4) 0.59578(10) 0.1533(2) 0.0319(11) Uani 1 1 d . . .
H55 H 0.7479 0.5967 0.1892 0.038 Uiso 1 1 calc R . .
C32 C 0.3681(3) 0.59061(10) 0.6134(2) 0.0304(11) Uani 1 1 d . . .
H32 H 0.4027 0.6042 0.6102 0.037 Uiso 1 1 calc R . .
C97 C 1.5581(4) 0.67830(10) 0.1768(2) 0.0313(11) Uani 1 1 d . . .
H97 H 1.5464 0.6850 0.2106 0.038 Uiso 1 1 calc R . .
C80 C 1.2302(4) 0.67149(11) 0.1976(2) 0.0357(12) Uani 1 1 d . . .
C34 C 0.2439(4) 0.61099(11) 0.5610(2) 0.0333(11) Uani 1 1 d . . .
C35 C 0.2950(4) 0.62365(9) 0.5279(2) 0.0300(10) Uani 1 1 d . . .
H35 H 0.3545 0.6198 0.5264 0.036 Uiso 1 1 calc R . .
C87 C 1.5096(4) 0.65524(10) 0.0984(2) 0.0324(11) Uani 1 1 d . . .
H87 H 1.4662 0.6464 0.0782 0.039 Uiso 1 1 calc R . .
C79 C 1.1441(4) 0.67265(11) 0.2198(3) 0.0401(13) Uani 1 1 d . . .
C114 C 0.7303(5) 0.82155(11) -0.0544(3) 0.0429(14) Uani 1 1 d . . .
C106 C 0.8003(5) 0.73555(11) 0.1135(3) 0.0400(13) Uani 1 1 d . . .
C52 C 0.7156(4) 0.67954(10) 0.3081(2) 0.0327(11) Uani 1 1 d . . .
C144 C 1.1184(5) 0.89442(11) 0.5853(2) 0.0407(14) Uani 1 1 d . . .
H144 H 1.1344 0.9103 0.5917 0.049 Uiso 1 1 calc R . .
C48 C 0.6004(4) 0.65823(10) 0.3507(2) 0.0332(11) Uani 1 1 d . . .
H48 H 0.6372 0.6449 0.3533 0.040 Uiso 1 1 calc R . .
C105 C 0.8281(3) 0.71995(9) 0.1599(2) 0.0290(11) Uani 1 1 d . . .
C124 C 0.8128(4) 0.90450(9) -0.0010(2) 0.0310(11) Uani 1 1 d . . .
C51 C 0.4947(3) 0.69720(10) 0.3464(2) 0.0309(11) Uani 1 1 d . . .
H51 H 0.4593 0.7108 0.3450 0.037 Uiso 1 1 calc R . .
C91 C 1.6654(4) 0.62650(10) -0.0450(3) 0.0390(13) Uani 1 1 d . . .
C14 C 1.2420(4) 0.54486(11) 0.4493(2) 0.0348(12) Uani 1 1 d . . .
H14 H 1.2754 0.5530 0.4248 0.042 Uiso 1 1 calc R . .
C90 C 1.6097(4) 0.63167(10) -0.0068(3) 0.0337(12) Uani 1 1 d . . .
H90 H 1.5541 0.6246 -0.0084 0.040 Uiso 1 1 calc R . .
C129 C 0.8739(4) 0.92089(11) -0.0152(2) 0.0355(12) Uani 1 1 d . . .
H129 H 0.8904 0.9214 -0.0513 0.043 Uiso 1 1 calc R . .
C116 C 0.7748(4) 0.86353(12) -0.0238(3) 0.0396(13) Uani 1 1 d . . .
H116 H 0.7944 0.8597 0.0124 0.048 Uiso 1 1 calc R . .
C125 C 0.7871(4) 0.90400(10) 0.0505(2) 0.0347(12) Uani 1 1 d . . .
H125 H 0.7436 0.8932 0.0592 0.042 Uiso 1 1 calc R . .
N10 N 1.0132(4) 0.66257(15) 0.0157(3) 0.0580(17) Uani 1 1 d . . .
C111 C 0.7710(5) 0.75876(11) 0.1236(3) 0.0464(15) Uani 1 1 d . . .
H111 H 0.7679 0.7641 0.1597 0.056 Uiso 1 1 calc R . .
C126 C 0.8238(4) 0.91903(10) 0.0906(2) 0.0348(12) Uani 1 1 d . . .
H126 H 0.8058 0.9185 0.1264 0.042 Uiso 1 1 calc R . .
C84 C 1.3323(4) 0.65405(12) 0.1406(3) 0.0402(14) Uani 1 1 d . . .
H84 H 1.3432 0.6431 0.1132 0.048 Uiso 1 1 calc R . .
C44 C 0.1194(4) 0.63563(11) 0.5354(3) 0.0426(14) Uani 1 1 d . . .
H44 H 0.0604 0.6397 0.5387 0.051 Uiso 1 1 calc R . .
C145 C 1.1266(5) 0.87872(10) 0.6285(2) 0.0431(16) Uani 1 1 d . . .
H145 H 1.1454 0.8838 0.6640 0.052 Uiso 1 1 calc R . .
C92 C 1.7475(4) 0.63773(10) -0.0433(3) 0.0358(12) Uani 1 1 d . . .
H92 H 1.7846 0.6347 -0.0713 0.043 Uiso 1 1 calc R . .
C115 C 0.7421(4) 0.84605(10) -0.0587(2) 0.0366(12) Uani 1 1 d . . .
N9 N 1.0463(5) 0.74840(11) 0.1539(3) 0.0575(16) Uani 1 1 d . . .
C25 C 1.1702(4) 0.59305(11) 0.4181(2) 0.0331(11) Uani 1 1 d . . .
H25 H 1.2304 0.5927 0.4291 0.040 Uiso 1 1 calc R . .
C120 C 0.7070(6) 0.85220(12) -0.1124(2) 0.0477(17) Uani 1 1 d . . .
C15 C 1.2798(4) 0.52573(11) 0.4782(2) 0.0337(12) Uani 1 1 d . . .
H15 H 1.3375 0.5209 0.4737 0.040 Uiso 1 1 calc R . .
C122 C 0.6725(8) 0.78982(14) -0.1114(3) 0.075(3) Uani 1 1 d . . .
H122 H 0.6486 0.7843 -0.1456 0.089 Uiso 1 1 calc R . .
C146 C 1.1064(6) 0.85515(12) 0.6178(3) 0.0541(19) Uani 1 1 d . . .
C139 C 1.0383(5) 0.80654(12) 0.5288(3) 0.0427(14) Uani 1 1 d . . .
H139 H 1.0221 0.8109 0.4923 0.051 Uiso 1 1 calc R . .
C138 C 1.0369(6) 0.78260(11) 0.5443(3) 0.0499(17) Uani 1 1 d . . .
C118 C 0.7464(5) 0.89175(12) -0.0944(3) 0.0497(16) Uani 1 1 d . . .
H118 H 0.7486 0.9075 -0.1062 0.060 Uiso 1 1 calc R . .
C112 C 0.7293(6) 0.78210(13) -0.0187(3) 0.057(2) Uani 1 1 d . . .
C140 C 1.0632(5) 0.82334(11) 0.5666(3) 0.0416(14) Uani 1 1 d . . .
C113 C 0.7479(6) 0.80564(11) -0.0109(3) 0.0500(17) Uani 1 1 d . . .
H113 H 0.7722 0.8111 0.0232 0.060 Uiso 1 1 calc R . .
C119 C 0.7115(6) 0.87504(13) -0.1301(2) 0.0533(19) Uani 1 1 d . . .
H119 H 0.6911 0.8792 -0.1661 0.064 Uiso 1 1 calc R . .
C45 C 0.1578(4) 0.61743(11) 0.5656(3) 0.0419(14) Uani 1 1 d . . .
H45 H 0.1247 0.6091 0.5900 0.050 Uiso 1 1 calc R . .
C158 C 0.6438(6) 0.37725(15) 0.7049(4) 0.072(3) Uani 1 1 d . . .
H15A H 0.5863 0.3836 0.6935 0.108 Uiso 1 1 calc R . .
H15B H 0.6380 0.3644 0.7305 0.108 Uiso 1 1 calc R . .
H15C H 0.6710 0.3714 0.6731 0.108 Uiso 1 1 calc R . .
C137 C 0.9297(5) 0.75318(12) 0.4200(3) 0.0462(15) Uani 1 1 d . . .
H137 H 0.8807 0.7557 0.3950 0.055 Uiso 1 1 calc R . .
C110 C 0.7475(6) 0.77321(12) 0.0805(3) 0.059(2) Uani 1 1 d . . .
H110 H 0.7285 0.7887 0.0873 0.070 Uiso 1 1 calc R . .
C81 C 1.2952(5) 0.68693(13) 0.2162(3) 0.0473(15) Uani 1 1 d . . .
H81 H 1.2822 0.6987 0.2414 0.057 Uiso 1 1 calc R . .
C132 C 0.9812(5) 0.73440(13) 0.4133(3) 0.0503(16) Uani 1 1 d . . .
C162 C 0.3998(4) 0.37646(11) 0.7741(3) 0.0429(14) Uani 1 1 d . . .
H16A H 0.4290 0.3678 0.7467 0.064 Uiso 1 1 calc R . .
H16B H 0.3431 0.3694 0.7785 0.064 Uiso 1 1 calc R . .
H16C H 0.4352 0.3759 0.8088 0.064 Uiso 1 1 calc R . .
C109 C 0.7509(6) 0.76568(12) 0.0269(3) 0.0487(16) Uani 1 1 d . . .
C107 C 0.8036(5) 0.72824(11) 0.0608(3) 0.0459(15) Uani 1 1 d . . .
H107 H 0.8215 0.7127 0.0538 0.055 Uiso 1 1 calc R . .
C135 C 1.0137(6) 0.76505(11) 0.5024(3) 0.0489(17) Uani 1 1 d . . .
C102 C 1.6531(6) 0.59398(15) -0.1779(3) 0.062(2) Uani 1 1 d . . .
H102 H 1.6707 0.5961 -0.2135 0.074 Uiso 1 1 calc R . .
C148 C 1.0898(8) 0.79340(13) 0.6371(3) 0.070(3) Uani 1 1 d . . .
H148 H 1.1061 0.7892 0.6736 0.084 Uiso 1 1 calc R . .
C149 C 1.0664(8) 0.77611(13) 0.5977(3) 0.068(3) Uani 1 1 d . . .
H149 H 1.0706 0.7600 0.6072 0.082 Uiso 1 1 calc R . .
C121 C 0.6910(7) 0.81344(12) -0.1029(3) 0.059(2) Uani 1 1 d . . .
C136 C 0.9466(5) 0.76897(12) 0.4628(3) 0.0465(15) Uani 1 1 d . . .
H136 H 0.9117 0.7826 0.4647 0.056 Uiso 1 1 calc R . .
C108 C 0.7809(6) 0.74324(12) 0.0176(3) 0.0491(17) Uani 1 1 d . . .
H108 H 0.7861 0.7381 -0.0185 0.059 Uiso 1 1 calc R . .
C85 C 1.2501(4) 0.65583(12) 0.1575(3) 0.0424(14) Uani 1 1 d . . .
H85 H 1.2056 0.6461 0.1412 0.051 Uiso 1 1 calc R . .
C103 C 1.6682(5) 0.61125(12) -0.1399(3) 0.0491(17) Uani 1 1 d . . .
H103 H 1.6945 0.6255 -0.1498 0.059 Uiso 1 1 calc R . .
C147 C 1.0882(6) 0.81622(12) 0.6212(3) 0.0528(19) Uani 1 1 d . . .
C123 C 0.6902(9) 0.77470(13) -0.0684(3) 0.078(3) Uani 1 1 d . . .
H123 H 0.6752 0.7587 -0.0729 0.093 Uiso 1 1 calc R . .
C166 C 1.0063(4) 0.66323(13) 0.0683(3) 0.0427(14) Uani 1 1 d . . .
H166 H 1.0175 0.6492 0.0884 0.051 Uiso 1 1 calc R . .
C167 C 1.0290(6) 0.6411(3) -0.0127(4) 0.086(4) Uani 1 1 d . . .
H16D H 1.0376 0.6283 0.0135 0.129 Uiso 1 1 calc R . .
H16E H 1.0810 0.6428 -0.0324 0.129 Uiso 1 1 calc R . .
H16F H 0.9791 0.6375 -0.0383 0.129 Uiso 1 1 calc R . .
C159 C 0.7881(5) 0.39078(15) 0.7434(3) 0.0534(17) Uani 1 1 d . . .
H15D H 0.8214 0.4053 0.7421 0.080 Uiso 1 1 calc R . .
H15E H 0.8079 0.3797 0.7169 0.080 Uiso 1 1 calc R . .
H15F H 0.7967 0.3840 0.7799 0.080 Uiso 1 1 calc R . .
C163 C 1.0263(4) 0.72636(12) 0.1471(3) 0.0446(15) Uani 1 1 d . . .
H163 H 1.0138 0.7207 0.1113 0.053 Uiso 1 1 calc R . .
C131 C 0.9704(5) 0.71983(12) 0.3632(3) 0.0447(15) Uani 1 1 d . . .
C82 C 1.3773(5) 0.68575(14) 0.1998(3) 0.0517(17) Uani 1 1 d . . .
H82 H 1.4196 0.6968 0.2129 0.062 Uiso 1 1 calc R . .
C168 C 0.9980(8) 0.6836(2) -0.0181(3) 0.075(3) Uani 1 1 d . . .
H16G H 0.9442 0.6912 -0.0091 0.113 Uiso 1 1 calc R . .
H16H H 0.9931 0.6792 -0.0565 0.113 Uiso 1 1 calc R . .
H16I H 1.0466 0.6945 -0.0112 0.113 Uiso 1 1 calc R . .
C161 C 0.3307(6) 0.40426(14) 0.7069(3) 0.0540(18) Uani 1 1 d . . .
H16J H 0.3057 0.4200 0.7080 0.081 Uiso 1 1 calc R . .
H16K H 0.2840 0.3926 0.7042 0.081 Uiso 1 1 calc R . .
H16L H 0.3647 0.4029 0.6752 0.081 Uiso 1 1 calc R . .
C165 C 1.0422(8) 0.76364(18) 0.1077(5) 0.078(3) Uani 1 1 d . . .
H16M H 1.0372 0.7543 0.0744 0.117 Uiso 1 1 calc R . .
H16N H 1.0951 0.7731 0.1087 0.117 Uiso 1 1 calc R . .
H16O H 0.9916 0.7739 0.1085 0.117 Uiso 1 1 calc R . .
C134 C 1.0626(8) 0.74454(16) 0.4980(4) 0.083(4) Uani 1 1 d . . .
H134 H 1.1059 0.7406 0.5259 0.099 Uiso 1 1 calc R . .
C133 C 1.0479(8) 0.72984(17) 0.4528(5) 0.082(3) Uani 1 1 d . . .
H133 H 1.0841 0.7166 0.4492 0.098 Uiso 1 1 calc R . .
C164 C 1.0715(13) 0.75797(18) 0.2055(4) 0.116(6) Uani 1 1 d . . .
H16P H 1.0348 0.7715 0.2121 0.174 Uiso 1 1 calc R . .
H16Q H 1.1323 0.7629 0.2067 0.174 Uiso 1 1 calc R . .
H16R H 1.0650 0.7461 0.2335 0.174 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O25 2.029(3) . ?
Zn1 O1 2.050(3) . ?
Zn1 O23 2.083(4) 2_646 ?
Zn1 O19 2.117(4) 2_646 ?
Zn1 O27 2.162(4) . ?
Zn1 O28 2.216(4) . ?
Zn1 Zn3 3.1302(9) . ?
Zn2 O25 1.920(4) . ?
Zn2 O11 1.940(4) 1_456 ?
Zn2 O20 1.972(4) 2_646 ?
Zn2 O31 2.014(4) . ?
Zn2 Zn3 3.1035(9) . ?
Zn3 O24 1.955(4) 2_646 ?
Zn3 O25 1.957(4) . ?
Zn3 O12 1.957(3) 1_456 ?
Zn3 O6 1.999(4) . ?
Zn3 Zn4 3.1488(9) . ?
Zn4 O2 1.907(4) . ?
Zn4 O25 1.955(3) . ?
Zn4 O5 1.970(4) . ?
Zn4 O16 1.986(4) 1_456 ?
Zn5 O9 1.923(4) . ?
Zn5 O26 1.940(4) . ?
Zn5 O4 1.963(4) . ?
Zn5 O8 1.973(4) . ?
Zn5 Zn7 3.0881(9) . ?
Zn5 Zn8 3.0946(10) . ?
Zn6 O26 2.015(4) . ?
Zn6 O10 2.059(4) . ?
Zn6 O14 2.111(4) . ?
Zn6 O30 2.138(4) . ?
Zn6 O29 2.154(4) . ?
Zn6 O18 2.155(4) . ?
Zn7 O26 1.913(4) . ?
Zn7 O21 1.916(5) . ?
Zn7 O13 1.952(4) . ?
Zn7 O3 1.985(4) . ?
Zn8 O22 1.918(5) . ?
Zn8 O26 1.936(4) . ?
Zn8 O17 1.952(4) . ?
Zn8 O7 2.008(4) . ?
O1 C1 1.270(5) . ?
O12 C78 1.261(5) . ?
O12 Zn3 1.957(3) 1_654 ?
O23 C156 1.240(7) . ?
O23 Zn1 2.083(4) 2_656 ?
O28 C160 1.221(8) . ?
O11 C78 1.266(5) . ?
O11 Zn2 1.940(4) 1_654 ?
O20 C130 1.277(7) . ?
O20 Zn2 1.972(4) 2_656 ?
O24 C156 1.299(7) . ?
O24 Zn3 1.955(4) 2_656 ?
O10 C53 1.265(7) . ?
O19 C130 1.241(7) . ?
O19 Zn1 2.117(4) 2_656 ?
O27 C157 1.242(7) . ?
O14 C79 1.260(8) . ?
O7 C52 1.263(7) . ?
O13 C79 1.270(8) . ?
O8 C52 1.258(7) . ?
O4 C26 1.278(7) . ?
O2 C1 1.287(5) . ?
O18 C105 1.278(7) . ?
O9 C53 1.261(7) . ?
O3 C26 1.249(7) . ?
O6 C27 1.228(7) . ?
O16 C104 1.313(8) . ?
O16 Zn4 1.986(4) 1_654 ?
O17 C105 1.257(7) . ?
O5 C27 1.267(7) . ?
O21 C131 1.288(9) . ?
N3 C68 1.381(5) . ?
N3 C69 1.398(7) . ?
O29 C163 1.266(9) . ?
N4 C94 1.366(7) . ?
N4 C95 1.374(7) . ?
O15 C104 1.239(9) . ?
O30 C166 1.231(9) . ?
N1 C16 1.400(7) . ?
N1 C17 1.402(7) . ?
N8 C160 1.316(9) . ?
N8 C162 1.420(9) . ?
N8 C161 1.496(11) . ?
O22 C131 1.262(9) . ?
N7 C157 1.342(8) . ?
N7 C159 1.437(9) . ?
N7 C158 1.460(9) . ?
N2 C43 1.370(8) . ?
N2 C42 1.392(7) . ?
N5 C120 1.386(9) . ?
N5 C121 1.398(9) . ?
C68 C67 1.399(5) . ?
C68 C63 1.419(4) . ?
C37 C38 1.400(8) . ?
C37 C42 1.410(7) . ?
C37 C36 1.431(8) . ?
N6 C146 1.369(9) . ?
N6 C147 1.384(9) . ?
C78 C75 1.488(5) . ?
C1 C2 1.496(5) . ?
C17 C10 1.397(7) . ?
C17 C18 1.408(7) . ?
C2 C7 1.379(7) . ?
C2 C3 1.391(8) . ?
C63 C64 1.393(5) . ?
C63 C62 1.451(5) . ?
C72 C73 1.401(7) . ?
C72 C77 1.416(7) . ?
C72 C65 1.484(7) . ?
C7 C6 1.398(7) . ?
C65 C64 1.392(7) . ?
C65 C66 1.425(7) . ?
C69 C70 1.373(7) . ?
C69 C62 1.421(7) . ?
C10 C9 1.399(7) . ?
C10 C11 1.456(7) . ?
C18 C19 1.392(7) . ?
C66 C67 1.370(7) . ?
C89 C90 1.400(8) . ?
C89 C94 1.425(8) . ?
C89 C88 1.469(7) . ?
C27 C28 1.488(8) . ?
C62 C61 1.397(7) . ?
C127 C128 1.404(7) . ?
C127 C126 1.418(8) . ?
C127 C130 1.494(7) . ?
C42 C41 1.412(8) . ?
C61 C60 1.399(7) . ?
C8 C9 1.391(7) . ?
C8 C19 1.399(7) . ?
C8 C5 1.514(7) . ?
C5 C4 1.381(7) . ?
C5 C6 1.381(8) . ?
C23 C22 1.394(8) . ?
C23 C24 1.402(8) . ?
C23 C26 1.495(8) . ?
C76 C77 1.372(7) . ?
C76 C75 1.394(7) . ?
C74 C73 1.373(7) . ?
C74 C75 1.401(7) . ?
C156 C153 1.489(7) . ?
C11 C12 1.370(8) . ?
C11 C16 1.417(7) . ?
C88 C87 1.371(8) . ?
C88 C95 1.409(7) . ?
C141 C142 1.394(8) . ?
C141 C146 1.410(9) . ?
C141 C140 1.428(9) . ?
C57 C58 1.382(8) . ?
C57 C56 1.412(7) . ?
C57 C60 1.481(7) . ?
C70 C71 1.397(7) . ?
C36 C35 1.397(8) . ?
C36 C43 1.430(7) . ?
C38 C39 1.381(8) . ?
C54 C59 1.401(8) . ?
C54 C55 1.418(7) . ?
C54 C53 1.463(8) . ?
C60 C71 1.407(7) . ?
C128 C129 1.390(8) . ?
C86 C87 1.394(8) . ?
C86 C97 1.417(7) . ?
C86 C83 1.496(8) . ?
C153 C152 1.393(7) . ?
C153 C154 1.404(8) . ?
C13 C12 1.393(7) . ?
C13 C14 1.401(8) . ?
C13 C20 1.478(8) . ?
C20 C21 1.398(8) . ?
C20 C25 1.399(8) . ?
C28 C33 1.391(8) . ?
C28 C29 1.408(7) . ?
C29 C30 1.369(8) . ?
C31 C32 1.392(8) . ?
C31 C30 1.409(8) . ?
C31 C34 1.491(8) . ?
C46 C47 1.395(8) . ?
C46 C51 1.404(8) . ?
C46 C39 1.476(8) . ?
C3 C4 1.382(8) . ?
C152 C151 1.379(7) . ?
C47 C48 1.405(8) . ?
C142 C143 1.395(8) . ?
C39 C40 1.433(8) . ?
C83 C84 1.390(8) . ?
C83 C82 1.430(10) . ?
C24 C25 1.376(9) . ?
C98 C103 1.379(10) . ?
C98 C99 1.395(8) . ?
C98 C91 1.496(8) . ?
C99 C100 1.364(8) . ?
C56 C55 1.368(8) . ?
C154 C155 1.375(8) . ?
C21 C22 1.375(8) . ?
C95 C96 1.394(7) . ?
C49 C48 1.379(8) . ?
C49 C50 1.406(8) . ?
C49 C52 1.471(8) . ?
C43 C44 1.401(8) . ?
C40 C41 1.373(8) . ?
C155 C150 1.395(8) . ?
C143 C144 1.387(9) . ?
C143 C150 1.501(7) . ?
C16 C15 1.384(8) . ?
C33 C32 1.402(8) . ?
C150 C151 1.398(8) . ?
C93 C92 1.384(9) . ?
C93 C94 1.387(9) . ?
C117 C116 1.376(9) . ?
C117 C118 1.401(9) . ?
C117 C124 1.507(8) . ?
C100 C101 1.410(8) . ?
C104 C101 1.509(8) . ?
C96 C97 1.367(9) . ?
C59 C58 1.374(8) . ?
C101 C102 1.389(9) . ?
C50 C51 1.359(8) . ?
C80 C81 1.390(9) . ?
C80 C85 1.390(9) . ?
C80 C79 1.481(9) . ?
C34 C35 1.388(8) . ?
C34 C45 1.395(9) . ?
C114 C121 1.380(10) . ?
C114 C113 1.418(10) . ?
C114 C115 1.418(8) . ?
C106 C107 1.373(10) . ?
C106 C111 1.430(9) . ?
C106 C105 1.491(8) . ?
C144 C145 1.393(8) . ?
C124 C125 1.366(8) . ?
C124 C129 1.395(8) . ?
C91 C90 1.364(9) . ?
C91 C92 1.420(9) . ?
C14 C15 1.409(9) . ?
C116 C115 1.388(9) . ?
C125 C126 1.399(8) . ?
N10 C166 1.317(9) . ?
N10 C167 1.446(13) . ?
N10 C168 1.475(13) . ?
C111 C110 1.374(10) . ?
C84 C85 1.373(9) . ?
C44 C45 1.387(9) . ?
C145 C146 1.404(9) . ?
C115 C120 1.438(9) . ?
N9 C163 1.306(9) . ?
N9 C164 1.416(13) . ?
N9 C165 1.434(12) . ?
C120 C119 1.382(10) . ?
C122 C123 1.383(11) . ?
C122 C121 1.393(10) . ?
C139 C140 1.374(9) . ?
C139 C138 1.422(9) . ?
C138 C149 1.413(10) . ?
C138 C135 1.467(9) . ?
C118 C119 1.382(10) . ?
C112 C113 1.387(10) . ?
C112 C123 1.392(11) . ?
C112 C109 1.484(10) . ?
C140 C147 1.435(8) . ?
C137 C132 1.356(11) . ?
C137 C136 1.400(9) . ?
C110 C109 1.401(10) . ?
C81 C82 1.366(11) . ?
C132 C133 1.388(12) . ?
C132 C131 1.491(10) . ?
C109 C108 1.390(10) . ?
C107 C108 1.394(10) . ?
C135 C136 1.386(10) . ?
C135 C134 1.405(11) . ?
C102 C103 1.370(10) . ?
C148 C147 1.362(10) . ?
C148 C149 1.415(10) . ?
C134 C133 1.403(12) . ?

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
O25 Zn1 O1 105.30(14) . . ?
O25 Zn1 O23 94.46(15) . 2_646 ?
O1 Zn1 O23 91.75(15) . 2_646 ?
O25 Zn1 O19 99.17(14) . 2_646 ?
O1 Zn1 O19 88.62(15) . 2_646 ?
O23 Zn1 O19 165.76(15) 2_646 2_646 ?
O25 Zn1 O27 166.46(15) . . ?
O1 Zn1 O27 87.99(15) . . ?
O23 Zn1 O27 82.33(15) 2_646 . ?
O19 Zn1 O27 83.46(15) 2_646 . ?
O25 Zn1 O28 84.27(15) . . ?
O1 Zn1 O28 169.38(15) . . ?
O23 Zn1 O28 92.08(16) 2_646 . ?
O19 Zn1 O28 85.25(16) 2_646 . ?
O27 Zn1 O28 82.71(15) . . ?
O25 Zn1 Zn3 37.43(10) . . ?
O1 Zn1 Zn3 127.26(11) . . ?
O23 Zn1 Zn3 66.04(10) 2_646 . ?
O19 Zn1 Zn3 124.14(10) 2_646 . ?
O27 Zn1 Zn3 131.09(11) . . ?
O28 Zn1 Zn3 63.26(11) . . ?
O25 Zn2 O11 115.40(16) . 1_456 ?
O25 Zn2 O20 118.32(15) . 2_646 ?
O11 Zn2 O20 112.02(16) 1_456 2_646 ?
O25 Zn2 O31 110.99(16) . . ?
O11 Zn2 O31 97.40(17) 1_456 . ?
O20 Zn2 O31 99.29(17) 2_646 . ?
O25 Zn2 Zn3 37.21(10) . . ?
O11 Zn2 Zn3 78.20(12) 1_456 . ?
O20 Zn2 Zn3 140.89(11) 2_646 . ?
O31 Zn2 Zn3 117.26(13) . . ?
O24 Zn3 O25 119.85(15) 2_646 . ?
O24 Zn3 O12 109.05(16) 2_646 1_456 ?
O25 Zn3 O12 112.84(15) . 1_456 ?
O24 Zn3 O6 103.45(17) 2_646 . ?
O25 Zn3 O6 112.01(16) . . ?
O12 Zn3 O6 96.85(17) 1_456 . ?
O24 Zn3 Zn2 137.66(12) 2_646 . ?
O25 Zn3 Zn2 36.40(11) . . ?
O12 Zn3 Zn2 76.44(11) 1_456 . ?
O6 Zn3 Zn2 117.82(12) . . ?
O24 Zn3 Zn1 82.07(10) 2_646 . ?
O25 Zn3 Zn1 39.07(10) . . ?
O12 Zn3 Zn1 122.59(12) 1_456 . ?
O6 Zn3 Zn1 136.40(12) . . ?
Zn2 Zn3 Zn1 62.05(2) . . ?
O24 Zn3 Zn4 119.33(11) 2_646 . ?
O25 Zn3 Zn4 36.39(10) . . ?
O12 Zn3 Zn4 131.30(12) 1_456 . ?
O6 Zn3 Zn4 77.87(12) . . ?
Zn2 Zn3 Zn4 64.72(2) . . ?
Zn1 Zn3 Zn4 62.69(2) . . ?
O2 Zn4 O25 111.90(16) . . ?
O2 Zn4 O5 107.96(19) . . ?
O25 Zn4 O5 109.50(16) . . ?
O2 Zn4 O16 111.81(19) . 1_456 ?
O25 Zn4 O16 107.35(16) . 1_456 ?
O5 Zn4 O16 108.3(2) . 1_456 ?
O2 Zn4 Zn3 121.98(13) . . ?
O25 Zn4 Zn3 36.41(10) . . ?
O5 Zn4 Zn3 73.22(13) . . ?
O16 Zn4 Zn3 122.89(13) 1_456 . ?
O9 Zn5 O26 114.97(17) . . ?
O9 Zn5 O4 105.15(19) . . ?
O26 Zn5 O4 114.23(16) . . ?
O9 Zn5 O8 104.41(19) . . ?
O26 Zn5 O8 114.21(16) . . ?
O4 Zn5 O8 102.53(17) . . ?
O9 Zn5 Zn7 132.94(14) . . ?
O26 Zn5 Zn7 36.43(11) . . ?
O4 Zn5 Zn7 78.08(12) . . ?
O8 Zn5 Zn7 120.97(13) . . ?
O9 Zn5 Zn8 123.41(14) . . ?
O26 Zn5 Zn8 36.98(11) . . ?
O4 Zn5 Zn8 130.12(12) . . ?
O8 Zn5 Zn8 77.52(12) . . ?
Zn7 Zn5 Zn8 61.48(2) . . ?
O26 Zn6 O10 100.25(15) . . ?
O26 Zn6 O14 94.81(17) . . ?
O10 Zn6 O14 92.49(17) . . ?
O26 Zn6 O30 173.91(17) . . ?
O10 Zn6 O30 83.78(17) . . ?
O14 Zn6 O30 89.5(2) . . ?
O26 Zn6 O29 89.34(17) . . ?
O10 Zn6 O29 170.13(18) . . ?
O14 Zn6 O29 88.99(19) . . ?
O30 Zn6 O29 86.47(19) . . ?
O26 Zn6 O18 92.18(16) . . ?
O10 Zn6 O18 92.13(16) . . ?
O14 Zn6 O18 170.80(19) . . ?
O30 Zn6 O18 83.06(18) . . ?
O29 Zn6 O18 85.11(17) . . ?
O26 Zn7 O21 111.14(19) . . ?
O26 Zn7 O13 114.75(17) . . ?
O21 Zn7 O13 111.3(2) . . ?
O26 Zn7 O3 112.67(16) . . ?
O21 Zn7 O3 107.0(2) . . ?
O13 Zn7 O3 99.16(19) . . ?
O26 Zn7 Zn5 37.02(11) . . ?
O21 Zn7 Zn5 114.45(18) . . ?
O13 Zn7 Zn5 133.10(12) . . ?
O3 Zn7 Zn5 77.12(13) . . ?
O22 Zn8 O26 110.35(19) . . ?
O22 Zn8 O17 112.0(2) . . ?
O26 Zn8 O17 117.70(17) . . ?
O22 Zn8 O7 102.8(2) . . ?
O26 Zn8 O7 112.24(16) . . ?
O17 Zn8 O7 100.32(19) . . ?
O22 Zn8 Zn5 115.22(16) . . ?
O26 Zn8 Zn5 37.05(11) . . ?
O17 Zn8 Zn5 132.31(12) . . ?
O7 Zn8 Zn5 75.58(12) . . ?
C1 O1 Zn1 128.5(3) . . ?
C78 O12 Zn3 129.6(3) . 1_654 ?
C156 O23 Zn1 128.2(4) . 2_656 ?
C160 O28 Zn1 117.6(4) . . ?
C78 O11 Zn2 127.8(3) . 1_654 ?
C130 O20 Zn2 121.2(3) . 2_656 ?
C156 O24 Zn3 117.3(3) . 2_656 ?
C53 O10 Zn6 140.3(4) . . ?
Zn7 O26 Zn8 110.38(18) . . ?
Zn7 O26 Zn5 106.55(18) . . ?
Zn8 O26 Zn5 105.97(17) . . ?
Zn7 O26 Zn6 108.99(17) . . ?
Zn8 O26 Zn6 111.95(18) . . ?
Zn5 O26 Zn6 112.85(17) . . ?
C130 O19 Zn1 139.5(4) . 2_656 ?
C157 O27 Zn1 118.4(3) . . ?
Zn2 O25 Zn4 119.45(18) . . ?
Zn2 O25 Zn3 106.39(16) . . ?
Zn4 O25 Zn3 107.21(17) . . ?
Zn2 O25 Zn1 108.91(17) . . ?
Zn4 O25 Zn1 110.13(17) . . ?
Zn3 O25 Zn1 103.51(16) . . ?
C79 O14 Zn6 122.8(4) . . ?
C52 O7 Zn8 128.9(4) . . ?
C79 O13 Zn7 116.6(4) . . ?
C52 O8 Zn5 128.0(4) . . ?
C26 O4 Zn5 127.1(4) . . ?
C1 O2 Zn4 131.3(3) . . ?
C105 O18 Zn6 128.5(3) . . ?
C53 O9 Zn5 127.0(4) . . ?
C26 O3 Zn7 128.7(4) . . ?
C27 O6 Zn3 125.9(4) . . ?
C104 O16 Zn4 109.4(4) . 1_654 ?
C105 O17 Zn8 117.1(4) . . ?
C27 O5 Zn4 130.9(4) . . ?
C131 O21 Zn7 130.1(5) . . ?
C68 N3 C69 109.3(4) . . ?
C163 O29 Zn6 121.8(4) . . ?
C94 N4 C95 109.0(5) . . ?
C166 O30 Zn6 121.1(4) . . ?
C16 N1 C17 107.1(4) . . ?
C160 N8 C162 124.8(7) . . ?
C160 N8 C161 118.4(6) . . ?
C162 N8 C161 116.6(6) . . ?
C131 O22 Zn8 131.1(4) . . ?
C157 N7 C159 121.1(5) . . ?
C157 N7 C158 121.1(5) . . ?
C159 N7 C158 117.8(6) . . ?
C43 N2 C42 108.1(4) . . ?
C120 N5 C121 107.4(5) . . ?
N3 C68 C67 129.9(4) . . ?
N3 C68 C63 109.0(3) . . ?
C67 C68 C63 121.0(3) . . ?
C38 C37 C42 120.5(5) . . ?
C38 C37 C36 131.8(5) . . ?
C42 C37 C36 107.6(5) . . ?
C146 N6 C147 109.3(6) . . ?
O12 C78 O11 125.7(3) . . ?
O12 C78 C75 116.7(3) . . ?
O11 C78 C75 117.6(3) . . ?
O1 C1 O2 125.0(3) . . ?
O1 C1 C2 117.6(3) . . ?
O2 C1 C2 117.3(3) . . ?
C10 C17 N1 109.7(5) . . ?
C10 C17 C18 121.9(5) . . ?
N1 C17 C18 128.4(5) . . ?
C7 C2 C3 119.0(4) . . ?
C7 C2 C1 121.4(4) . . ?
C3 C2 C1 119.6(4) . . ?
C64 C63 C68 120.2(3) . . ?
C64 C63 C62 133.2(4) . . ?
C68 C63 C62 106.6(3) . . ?
C73 C72 C77 117.3(5) . . ?
C73 C72 C65 122.3(5) . . ?
C77 C72 C65 120.3(4) . . ?
C2 C7 C6 120.3(5) . . ?
C64 C65 C66 119.3(4) . . ?
C64 C65 C72 121.3(4) . . ?
C66 C65 C72 119.4(4) . . ?
C70 C69 N3 129.6(5) . . ?
C70 C69 C62 122.1(5) . . ?
N3 C69 C62 108.3(4) . . ?
C17 C10 C9 120.2(5) . . ?
C17 C10 C11 107.6(4) . . ?
C9 C10 C11 132.1(5) . . ?
C19 C18 C17 115.9(4) . . ?
C67 C66 C65 122.5(4) . . ?
C90 C89 C94 119.4(5) . . ?
C90 C89 C88 134.0(5) . . ?
C94 C89 C88 106.5(5) . . ?
O6 C27 O5 125.7(5) . . ?
O6 C27 C28 118.7(5) . . ?
O5 C27 C28 115.6(5) . . ?
C61 C62 C69 120.1(4) . . ?
C61 C62 C63 133.0(4) . . ?
C69 C62 C63 106.8(4) . . ?
C128 C127 C126 119.7(5) . . ?
C128 C127 C130 121.4(5) . . ?
C126 C127 C130 118.9(5) . . ?
N2 C42 C37 108.9(5) . . ?
N2 C42 C41 130.6(5) . . ?
C37 C42 C41 120.4(5) . . ?
C62 C61 C60 118.6(5) . . ?
C9 C8 C19 119.0(4) . . ?
C9 C8 C5 119.4(4) . . ?
C19 C8 C5 121.6(5) . . ?
C4 C5 C6 120.3(5) . . ?
C4 C5 C8 119.2(5) . . ?
C6 C5 C8 120.5(5) . . ?
C22 C23 C24 118.5(5) . . ?
C22 C23 C26 121.3(5) . . ?
C24 C23 C26 120.2(5) . . ?
C77 C76 C75 120.6(5) . . ?
C73 C74 C75 120.9(5) . . ?
O23 C156 O24 123.8(5) . . ?
O23 C156 C153 120.5(5) . . ?
O24 C156 C153 115.6(4) . . ?
C76 C75 C74 118.6(4) . . ?
C76 C75 C78 120.4(4) . . ?
C74 C75 C78 121.0(4) . . ?
C76 C77 C72 121.3(5) . . ?
C12 C11 C16 119.6(5) . . ?
C12 C11 C10 135.0(5) . . ?
C16 C11 C10 105.3(5) . . ?
C87 C88 C95 120.7(5) . . ?
C87 C88 C89 134.7(5) . . ?
C95 C88 C89 104.5(5) . . ?
C65 C64 C63 119.1(4) . . ?
C142 C141 C146 120.1(6) . . ?
C142 C141 C140 132.5(6) . . ?
C146 C141 C140 107.3(6) . . ?
C58 C57 C56 119.0(5) . . ?
C58 C57 C60 121.1(5) . . ?
C56 C57 C60 119.9(5) . . ?
C69 C70 C71 116.5(5) . . ?
C35 C36 C43 119.7(5) . . ?
C35 C36 C37 134.9(5) . . ?
C43 C36 C37 105.3(5) . . ?
C39 C38 C37 120.4(5) . . ?
C59 C54 C55 117.4(5) . . ?
C59 C54 C53 122.4(5) . . ?
C55 C54 C53 120.1(5) . . ?
C61 C60 C71 119.3(5) . . ?
C61 C60 C57 119.1(5) . . ?
C71 C60 C57 121.6(5) . . ?
C129 C128 C127 119.4(5) . . ?
O19 C130 O20 125.6(5) . . ?
O19 C130 C127 117.6(5) . . ?
O20 C130 C127 116.8(5) . . ?
C87 C86 C97 118.5(5) . . ?
C87 C86 C83 122.0(5) . . ?
C97 C86 C83 119.5(5) . . ?
C8 C9 C10 119.3(5) . . ?
C152 C153 C154 118.8(5) . . ?
C152 C153 C156 119.3(5) . . ?
C154 C153 C156 121.8(5) . . ?
C12 C13 C14 117.8(5) . . ?
C12 C13 C20 119.5(5) . . ?
C14 C13 C20 122.6(5) . . ?
C18 C19 C8 123.6(5) . . ?
C21 C20 C25 116.6(5) . . ?
C21 C20 C13 121.6(5) . . ?
C25 C20 C13 121.8(5) . . ?
C11 C12 C13 121.2(5) . . ?
C33 C28 C29 118.7(5) . . ?
C33 C28 C27 121.2(5) . . ?
C29 C28 C27 120.0(5) . . ?
C74 C73 C72 121.2(5) . . ?
C5 C6 C7 119.8(5) . . ?
C30 C29 C28 121.1(5) . . ?
C32 C31 C30 119.0(5) . . ?
C32 C31 C34 121.6(5) . . ?
C30 C31 C34 119.4(5) . . ?
C47 C46 C51 117.1(5) . . ?
C47 C46 C39 119.2(5) . . ?
C51 C46 C39 123.6(5) . . ?
C4 C3 C2 121.1(5) . . ?
C151 C152 C153 121.3(5) . . ?
C46 C47 C48 121.1(5) . . ?
C141 C142 C143 120.0(5) . . ?
C38 C39 C40 117.5(5) . . ?
C38 C39 C46 120.5(5) . . ?
C40 C39 C46 122.0(5) . . ?
C84 C83 C82 116.5(6) . . ?
C84 C83 C86 123.6(5) . . ?
C82 C83 C86 119.6(5) . . ?
C29 C30 C31 120.4(5) . . ?
C25 C24 C23 120.3(5) . . ?
C103 C98 C99 119.6(5) . . ?
C103 C98 C91 121.5(5) . . ?
C99 C98 C91 118.9(6) . . ?
C100 C99 C98 120.0(6) . . ?
C55 C56 C57 119.8(5) . . ?
C70 C71 C60 123.2(5) . . ?
C155 C154 C153 119.8(5) . . ?
C5 C4 C3 119.4(5) . . ?
O3 C26 O4 126.9(5) . . ?
O3 C26 C23 117.6(5) . . ?
O4 C26 C23 115.5(5) . . ?
O9 C53 O10 122.9(5) . . ?
O9 C53 C54 118.0(5) . . ?
O10 C53 C54 118.9(5) . . ?
C22 C21 C20 122.4(5) . . ?
O28 C160 N8 129.1(8) . . ?
N4 C95 C96 128.8(5) . . ?
N4 C95 C88 110.8(5) . . ?
C96 C95 C88 120.3(5) . . ?
C48 C49 C50 118.5(5) . . ?
C48 C49 C52 119.7(5) . . ?
C50 C49 C52 121.8(5) . . ?
C21 C22 C23 120.2(5) . . ?
N2 C43 C44 129.9(5) . . ?
N2 C43 C36 110.1(5) . . ?
C44 C43 C36 120.0(5) . . ?
C41 C40 C39 123.8(5) . . ?
C154 C155 C150 121.4(5) . . ?
C144 C143 C142 119.1(5) . . ?
C144 C143 C150 121.4(5) . . ?
C142 C143 C150 119.4(5) . . ?
C15 C16 N1 128.4(5) . . ?
C15 C16 C11 121.4(5) . . ?
N1 C16 C11 110.2(5) . . ?
C28 C33 C32 120.3(5) . . ?
C155 C150 C151 118.9(5) . . ?
C155 C150 C143 119.6(5) . . ?
C151 C150 C143 121.4(5) . . ?
C92 C93 C94 118.2(5) . . ?
C116 C117 C118 118.9(6) . . ?
C116 C117 C124 117.8(5) . . ?
C118 C117 C124 123.1(5) . . ?
C40 C41 C42 117.2(5) . . ?
N4 C94 C93 130.4(5) . . ?
N4 C94 C89 108.9(5) . . ?
C93 C94 C89 120.7(5) . . ?
C66 C67 C68 117.7(4) . . ?
C99 C100 C101 120.5(5) . . ?
O15 C104 O16 122.3(6) . . ?
O15 C104 C101 120.1(6) . . ?
O16 C104 C101 117.7(6) . . ?
C152 C151 C150 119.8(5) . . ?
C97 C96 C95 118.1(5) . . ?
C58 C59 C54 121.0(5) . . ?
C102 C101 C100 118.8(6) . . ?
C102 C101 C104 119.8(6) . . ?
C100 C101 C104 121.3(5) . . ?
C59 C58 C57 121.2(5) . . ?
O27 C157 N7 124.1(5) . . ?
C51 C50 C49 120.8(5) . . ?
C56 C55 C54 121.5(5) . . ?
C31 C32 C33 120.4(5) . . ?
C96 C97 C86 122.2(5) . . ?
C81 C80 C85 116.7(6) . . ?
C81 C80 C79 119.8(6) . . ?
C85 C80 C79 123.4(6) . . ?
C35 C34 C45 120.2(5) . . ?
C35 C34 C31 119.3(5) . . ?
C45 C34 C31 120.5(5) . . ?
C34 C35 C36 119.6(5) . . ?
C88 C87 C86 119.7(5) . . ?
O14 C79 O13 125.0(6) . . ?
O14 C79 C80 119.0(6) . . ?
O13 C79 C80 115.9(5) . . ?
C121 C114 C113 119.2(6) . . ?
C121 C114 C115 108.5(6) . . ?
C113 C114 C115 132.3(6) . . ?
C107 C106 C111 119.0(6) . . ?
C107 C106 C105 121.2(6) . . ?
C111 C106 C105 119.8(6) . . ?
O8 C52 O7 124.5(5) . . ?
O8 C52 C49 116.8(5) . . ?
O7 C52 C49 118.7(5) . . ?
C143 C144 C145 122.5(6) . . ?
C49 C48 C47 120.4(5) . . ?
O17 C105 O18 125.3(5) . . ?
O17 C105 C106 117.4(5) . . ?
O18 C105 C106 117.2(5) . . ?
C125 C124 C129 120.2(5) . . ?
C125 C124 C117 119.4(5) . . ?
C129 C124 C117 120.3(5) . . ?
C50 C51 C46 122.1(5) . . ?
C90 C91 C92 119.6(5) . . ?
C90 C91 C98 122.4(6) . . ?
C92 C91 C98 117.9(6) . . ?
C13 C14 C15 122.7(5) . . ?
C91 C90 C89 120.2(5) . . ?
C128 C129 C124 120.6(5) . . ?
C117 C116 C115 120.6(6) . . ?
C124 C125 C126 121.2(6) . . ?
C166 N10 C167 122.3(9) . . ?
C166 N10 C168 121.0(8) . . ?
C167 N10 C168 116.4(8) . . ?
C110 C111 C106 119.4(6) . . ?
C125 C126 C127 118.8(5) . . ?
C85 C84 C83 121.5(6) . . ?
C45 C44 C43 118.7(6) . . ?
C144 C145 C146 118.0(6) . . ?
C93 C92 C91 121.7(6) . . ?
C116 C115 C114 135.0(6) . . ?
C116 C115 C120 119.3(6) . . ?
C114 C115 C120 105.6(5) . . ?
C163 N9 C164 122.3(7) . . ?
C163 N9 C165 119.3(8) . . ?
C164 N9 C165 118.4(7) . . ?
C24 C25 C20 122.0(5) . . ?
C119 C120 N5 131.0(6) . . ?
C119 C120 C115 120.0(6) . . ?
N5 C120 C115 108.9(6) . . ?
C16 C15 C14 116.9(5) . . ?
C123 C122 C121 117.6(7) . . ?
N6 C146 C145 130.7(6) . . ?
N6 C146 C141 109.1(6) . . ?
C145 C146 C141 120.2(6) . . ?
C140 C139 C138 119.9(6) . . ?
C149 C138 C139 119.6(6) . . ?
C149 C138 C135 121.6(6) . . ?
C139 C138 C135 118.4(6) . . ?
C119 C118 C117 122.5(6) . . ?
C113 C112 C123 119.2(7) . . ?
C113 C112 C109 118.5(6) . . ?
C123 C112 C109 122.2(7) . . ?
C139 C140 C141 135.0(6) . . ?
C139 C140 C147 118.9(6) . . ?
C141 C140 C147 106.1(6) . . ?
C112 C113 C114 119.5(6) . . ?
C120 C119 C118 118.5(6) . . ?
C44 C45 C34 121.7(6) . . ?
C132 C137 C136 121.8(7) . . ?
C111 C110 C109 121.5(6) . . ?
C82 C81 C80 122.4(6) . . ?
C137 C132 C133 118.3(7) . . ?
C137 C132 C131 121.2(7) . . ?
C133 C132 C131 120.5(7) . . ?
C108 C109 C110 118.6(6) . . ?
C108 C109 C112 121.1(7) . . ?
C110 C109 C112 120.1(6) . . ?
C106 C107 C108 121.0(6) . . ?
C136 C135 C134 117.2(6) . . ?
C136 C135 C138 121.1(6) . . ?
C134 C135 C138 121.5(7) . . ?
C103 C102 C101 120.2(7) . . ?
C147 C148 C149 118.2(6) . . ?
C138 C149 C148 120.5(6) . . ?
C114 C121 C122 121.9(7) . . ?
C114 C121 N5 109.5(6) . . ?
C122 C121 N5 128.5(7) . . ?
C135 C136 C137 120.9(7) . . ?
C109 C108 C107 120.5(6) . . ?
C84 C85 C80 121.9(6) . . ?
C102 C103 C98 120.9(6) . . ?
C148 C147 N6 129.1(6) . . ?
C148 C147 C140 122.7(6) . . ?
N6 C147 C140 108.1(6) . . ?
C122 C123 C112 122.4(7) . . ?
O30 C166 N10 124.3(7) . . ?
O29 C163 N9 122.7(7) . . ?
O22 C131 O21 125.3(6) . . ?
O22 C131 C132 117.2(6) . . ?
O21 C131 C132 117.5(6) . . ?
C81 C82 C83 120.4(6) . . ?
C133 C134 C135 120.5(8) . . ?
C132 C133 C134 120.8(8) . . ?

_diffrn_measured_fraction_theta_max 0.991
_diffrn_reflns_theta_full        73.43
_diffrn_measured_fraction_theta_full 0.991
_refine_diff_density_max         2.148
_refine_diff_density_min         -1.565
_refine_diff_density_rms         0.195
