# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_pum310me2
_database_code_depnum_ccdc_archive 'CCDC 2215000'
loop_
_audit_author_name
_audit_author_address
'Paolo Pio Mazzeo'
;University of Parma
Italy
;
_audit_update_record             
;
2022-10-24 deposited with the CCDC.	2023-02-28 downloaded from the CCDC.
;
_audit_creation_date             2022-10-24
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C132 H93 N10 O30 Zn6, 3(C3 H7 N O)'
_chemical_formula_sum            'C141 H114 N13 O33 Zn6'
_chemical_formula_weight         2910.67
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0063 0.0031 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0112 0.0059 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.3195 1.4276 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   17.6312(7)
_cell_length_b                   19.4232(4)
_cell_length_c                   31.8390(12)
_cell_angle_alpha                104.948(3)
_cell_angle_beta                 103.585(3)
_cell_angle_gamma                90.131(3)
_cell_volume                     10216.7(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    65457
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.944
_cell_measurement_theta_min      1.554
_shelx_estimated_absorpt_T_max   0.986
_shelx_estimated_absorpt_T_min   0.958
_exptl_absorpt_coefficient_mu    0.719
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    0.946
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2990
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0410
_diffrn_reflns_av_unetI/netI     0.0709
_diffrn_reflns_Laue_measured_fraction_full 0.916
_diffrn_reflns_Laue_measured_fraction_max 0.913
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            65422
_diffrn_reflns_point_group_measured_fraction_full 0.916
_diffrn_reflns_point_group_measured_fraction_max 0.913
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.944
_diffrn_reflns_theta_min         1.554
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.916
_diffrn_measured_fraction_theta_max 0.913
_diffrn_measurement_device_type  'Synchrotron ELETTRA XRD1'
_diffrn_measurement_method       ?
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.700
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                24457
_reflns_number_total             38133
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         5.092
_refine_diff_density_min         -2.137
_refine_diff_density_rms         0.221
_refine_ls_extinction_coef       0.0038(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.512
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1057
_refine_ls_number_reflns         38133
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1688
_refine_ls_R_factor_gt           0.1422
_refine_ls_restrained_S_all      1.512
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4017
_refine_ls_wR_factor_ref         0.4218
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(Zn3) = Uanis(Zn6) = Uanis(Zn5)
Uanis(O172) = Uanis(C173) = Uanis(N174)
Uanis(O134) = Uanis(C132) = Uanis(O133) = Uanis(C130) = Uanis(C131) =
Uanis(C129) = Uanis(C128) = Uanis(C126) = Uanis(C125) = Uanis(C124) =
Uanis(C123) = Uanis(C122) = Uanis(C127) = Uanis(C120) = Uanis(O121) =
Uanis(O119)
Uanis(C95) = Uanis(C109) = Uanis(C108) = Uanis(C107) = Uanis(C97) = Uanis(C96)
= Uanis(C98) = Uanis(C101) = Uanis(C102) = Uanis(C103) = Uanis(C104) =
Uanis(C105) = Uanis(C106)
Uanis(C59) = Uanis(C58) = Uanis(C57) = Uanis(C56) = Uanis(C55) = Uanis(C60) =
Uanis(C52) = Uanis(C50) = Uanis(C49) = Uanis(C48) = Uanis(C47) = Uanis(C46) =
Uanis(C51)
Uanis(O36) = Uanis(C33) = Uanis(O34) = Uanis(C30) = Uanis(C31) = Uanis(C32) =
Uanis(C27) = Uanis(C28) = Uanis(C23) = Uanis(C21) = Uanis(O20) = Uanis(O22) =
Uanis(C24) = Uanis(C25) = Uanis(C26) = Uanis(C29)
Uanis(O151) = Uanis(C152) = Uanis(N153)
Uanis(O3) = Uanis(C2) = Uanis(O1)
Uanis(C146) = Uanis(C145) = Uanis(C147) = Uanis(C141) = Uanis(C142) =
Uanis(C144)
Uanis(O150) = Uanis(C148) = Uanis(O18) = Uanis(O149)
Uanis(C7) = Uanis(C6) = Uanis(C13) = Uanis(C5) = Uanis(C8) = Uanis(C4) =
Uanis(C9) = Uanis(C10) = Uanis(C12) = Uanis(C11)
Uanis(C114) = Uanis(N116) = Uanis(C115) = Uanis(C117) = Uanis(C113) =
Uanis(C118)
Uanis(N86) = Uanis(C87) = Uanis(C91) = Uanis(C90) = Uanis(C88) = Uanis(C89)
Uanis(N37) = Uanis(C42) = Uanis(C39) = Uanis(C41) = Uanis(C38) = Uanis(C40)
Uanis(C161) = Uanis(C165) = Uanis(C166) = Uanis(C160) = Uanis(C162) =
Uanis(C159) = Uanis(C167) = Uanis(C164) = Uanis(C168) = Uanis(C163)
Uanis(N67) = Uanis(C64) = Uanis(C66) = Uanis(C69) = Uanis(C68) = Uanis(C65)
Uanis(C77) = Uanis(C78) = Uanis(C76) = Uanis(C73) = Uanis(C79) = Uanis(C75) =
Uanis(C74) = Uanis(C81) = Uanis(C82) = Uanis(C80)
3.a Aromatic/amide H refined with riding coordinates:
 C77(H77), C78(H78), C123(H123), C25(H25), C147(H147), C165(H165), C13(H13),
 C152(H152), C29(H29), C28(H28), C139(H139), C131(H131), C24(H24), C42(H42),
 C166(H166), C5(H5), C39(H39), C32(H32), C160(H160), C8(H8), C31(H31), C41(H41),
  C140(H140), C79(H79), C9(H9), C173(H173), C10(H10), C124(H124), C38(H38),
 C74(H74), C145(H145), C164(H164), C129(H129), C168(H168), C11(H11), C144(H144),
  C114(H114), C81(H81), C143(H143), C82(H82), C115(H115), C163(H163),
 C03R(H03R), C117(H117), N45(H45), C66(H66), C69(H69), N110(H110), N61(H61),
 C7G(H7G), C68(H68), C60(H60), C2G(H2G), C102(H102), C48(H48), C51(H51),
 C91(H91), C118(H118), C90(H90), C96(H96), N94(H94), C105(H105), C57(H57),
 C104(H104), C88(H88), C65(H65), C47(H47), C108(H108), C109(H109), C58(H58)
3.b Idealised Me refined as rotating group:
 C155(H15A,H15B,H15C), C154(H15D,H15E,H15F), C176(H17A,H17B,H17C), C175(H17D,
 H17E,H17F), C5G(H5GA,H5GB,H5GC), C10G(H10D,H10E,H10F), C9G(H9GA,H9GB,H9GC),
 C14G(H14A,H14B,H14C), C54(H54A,H54B,H54C), C53(H53A,H53B,H53C), C4G(H4GA,H4GB,
 H4GC), C100(H10A,H10B,H10C), C13G(H13A,H13B,H13C), C99(H99A,H99B,H99C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.98165(4) -0.51098(4) -0.04901(3) 0.0202(2) Uani 1 1 d . . . . .
Zn6 Zn -0.05138(4) 0.74731(4) 0.88665(3) 0.02206(16) Uani 1 1 d . . . . .
Zn5 Zn 0.45170(4) 1.24750(4) 0.88776(3) 0.02206(16) Uani 1 1 d . . . . .
Zn4 Zn 0.90877(4) 0.72487(4) 0.78908(3) 0.0221(2) Uani 1 1 d . . . . .
Zn2 Zn 0.52343(4) 0.01243(4) 0.04941(3) 0.0204(2) Uani 1 1 d . . . . .
Zn3 Zn 0.40604(4) 0.22582(4) 0.78967(3) 0.02206(16) Uani 1 1 d . . . . .
O34 O 0.5557(3) -0.0857(2) -0.03688(18) 0.0284(4) Uani 1 1 d . . . . .
O134 O 0.5141(3) 1.1619(2) 0.87021(18) 0.0308(4) Uani 1 1 d . . . . .
O121 O 0.8558(3) 0.8117(2) 0.87655(18) 0.0308(4) Uani 1 1 d . . . . .
O36 O 0.5922(3) -0.0697(2) 0.03758(18) 0.0284(4) Uani 1 1 d . . . . .
O149 O 0.0319(3) 1.6788(3) 0.87462(19) 0.0356(7) Uani 1 1 d . . . . .
O3 O 0.6084(3) -0.9240(2) 0.04096(18) 0.0301(7) Uani 1 1 d . . . . .
O151 O 0.4865(3) 1.2651(2) 0.95302(18) 0.0314(7) Uani 1 1 d . . . . .
O84 O 0.8669(3) 0.6615(2) 0.86623(19) 0.0334(12) Uani 1 1 d . . . . .
O20 O 0.8963(3) -0.4424(2) -0.03945(18) 0.0284(4) Uani 1 1 d . . . . .
O1 O 0.5697(3) -0.9402(2) -0.03426(18) 0.0301(7) Uani 1 1 d . . . . .
O172 O -0.0308(3) 0.7669(3) 0.95169(19) 0.0361(8) Uani 1 1 d . . . . .
O171 O 0.0151(3) 0.8262(2) 0.8814(2) 0.0381(13) Uani 1 1 d . . . . .
O135 O 0.3808(3) 1.3292(3) 0.88096(19) 0.0341(12) Uani 1 1 d . . . . .
O85 O 0.8262(3) 0.6550(3) 0.7937(2) 0.0387(13) Uani 1 1 d . . . . .
O137 O 0.3323(3) 1.3032(3) 0.8063(2) 0.0422(13) Uani 1 1 d . . . . .
O133 O 0.4905(3) 1.1562(2) 0.79760(18) 0.0308(4) Uani 1 1 d . . . . .
O70 O 0.4896(3) 0.3057(3) 0.8055(2) 0.0367(12) Uani 1 1 d . . . . .
O156 O 0.3528(3) 1.1811(2) 0.87167(18) 0.0309(11) Uani 1 1 d . . . . .
O158 O 0.3317(3) 1.1532(3) 0.7970(2) 0.0430(14) Uani 1 1 d . . . . .
N153 N 0.5724(3) 1.3089(3) 1.0198(2) 0.0314(7) Uani 1 1 d . . . . .
O18 O 0.9413(3) -0.5766(3) 0.02783(19) 0.0356(7) Uani 1 1 d . . . . .
N174 N -0.0568(3) 0.8138(3) 1.0185(2) 0.0361(8) Uani 1 1 d . . . . .
O22 O 0.9254(2) -0.4279(2) 0.03473(18) 0.0284(4) Uani 1 1 d . . . . .
O72 O 0.5380(3) 0.3096(2) 0.87760(18) 0.0305(11) Uani 1 1 d . . . . .
O119 O 0.8377(3) 0.8038(2) 0.80275(18) 0.0308(4) Uani 1 1 d . . . . .
N37 N 0.5360(4) 0.0387(3) 0.1175(2) 0.0353(7) Uani 1 1 d . . . . .
O19 O 0.9107(3) -0.5909(3) -0.0467(2) 0.0376(13) Uani 1 1 d . . . . .
O150 O -0.0092(3) 1.6543(3) 0.80068(19) 0.0356(7) Uani 1 1 d . . . . .
N67 N 0.3814(5) 0.1989(4) 0.7226(3) 0.0532(9) Uani 1 1 d . . . . .
N86 N 0.8907(6) 0.6986(4) 0.7217(3) 0.0663(12) Uani 1 1 d . . . . .
O170 O -0.0043(3) 0.8039(3) 0.8063(2) 0.0416(14) Uani 1 1 d . . . . .
C77 C 0.7056(4) 0.4706(4) 0.8925(3) 0.0302(5) Uani 1 1 d . . . . .
H77 H 0.7429 0.4890 0.9202 0.036 Uiso 1 1 calc R U . . .
C78 C 0.6500(4) 0.4159(4) 0.8883(3) 0.0302(5) Uani 1 1 d . . . . .
H78 H 0.6486 0.3981 0.9133 0.036 Uiso 1 1 calc R U . . .
C7 C 0.7974(4) -0.7552(3) 0.0144(3) 0.0282(5) Uani 1 1 d . . . . .
C161 C 0.1895(4) 1.0149(4) 0.8612(3) 0.0322(5) Uani 1 1 d . . . . .
C123 C 0.7518(4) 0.9151(3) 0.8876(3) 0.0308(4) Uani 1 1 d . . . . .
H123 H 0.7755 0.8970 0.9123 0.037 Uiso 1 1 calc R U . . .
C83 C 0.8239(3) 0.6377(3) 0.8273(3) 0.0270(15) Uani 1 1 d . . . . .
C26 C 0.7196(4) -0.2560(3) 0.0157(3) 0.0284(4) Uani 1 1 d . . . . .
C25 C 0.7430(4) -0.2954(3) 0.0476(3) 0.0284(4) Uani 1 1 d . . . . .
H25 H 0.7222 -0.2859 0.0734 0.034 Uiso 1 1 calc R U . . .
C76 C 0.7067(4) 0.4987(4) 0.8557(3) 0.0302(5) Uani 1 1 d . . . . .
C147 C 0.1388(4) 1.5736(4) 0.8680(3) 0.0342(7) Uani 1 1 d . . . . .
H147 H 0.1336 1.5986 0.8970 0.041 Uiso 1 1 calc R U . . .
C6 C 0.7298(4) -0.7728(3) -0.0231(3) 0.0282(5) Uani 1 1 d . . . . .
C165 C 0.1789(4) 0.9942(4) 0.8996(3) 0.0322(5) Uani 1 1 d . . . . .
H165 H 0.2080 1.0194 0.9287 0.039 Uiso 1 1 calc R U . . .
C13 C 0.8521(4) -0.7003(3) 0.0186(3) 0.0282(5) Uani 1 1 d . . . . .
H13 H 0.8943 -0.6865 0.0446 0.034 Uiso 1 1 calc R U . . .
C2 C 0.6131(4) -0.9129(4) 0.0041(3) 0.0301(7) Uani 1 1 d . . . . .
C152 C 0.5456(4) 1.3045(4) 0.9788(3) 0.0314(7) Uani 1 1 d . . . . .
H152 H 0.5719 1.3334 0.9660 0.038 Uiso 1 1 calc R U . . .
C130 C 0.5795(4) 1.0804(4) 0.8258(3) 0.0308(4) Uani 1 1 d . . . . .
C23 C 0.8285(4) -0.3624(3) 0.0039(3) 0.0284(4) Uani 1 1 d . . . . .
O44 O 0.5778(4) 0.0308(3) 0.2770(2) 0.0537(16) Uani 1 1 d . . . . .
C33 C 0.5939(4) -0.0993(4) -0.0021(3) 0.0284(4) Uani 1 1 d . . . . .
C27 C 0.7530(4) -0.2698(3) -0.0233(3) 0.0284(4) Uani 1 1 d . . . . .
C29 C 0.6685(4) -0.1990(3) 0.0218(3) 0.0284(4) Uani 1 1 d . . . . .
H29 H 0.6490 -0.1872 0.0480 0.034 Uiso 1 1 calc R U . . .
C28 C 0.8052(4) -0.3248(3) -0.0276(3) 0.0284(4) Uani 1 1 d . . . . .
H28 H 0.8254 -0.3363 -0.0536 0.034 Uiso 1 1 calc R U . . .
C139 C 0.2811(3) 1.4413(3) 0.8957(2) 0.0233(13) Uani 1 1 d . . . . .
H139 H 0.3111 1.4285 0.9211 0.028 Uiso 1 1 calc R U . . .
C131 C 0.6125(4) 1.0521(3) 0.8607(3) 0.0308(4) Uani 1 1 d . . . . .
H131 H 0.6003 1.0708 0.8888 0.037 Uiso 1 1 calc R U . . .
C122 C 0.7675(4) 0.8880(4) 0.8452(3) 0.0308(4) Uani 1 1 d . . . . .
C24 C 0.7958(4) -0.3473(3) 0.0420(3) 0.0284(4) Uani 1 1 d . . . . .
H24 H 0.8105 -0.3734 0.0638 0.034 Uiso 1 1 calc R U . . .
C125 C 0.6652(4) 0.9952(3) 0.8565(3) 0.0308(4) Uani 1 1 d . . . . .
C73 C 0.5960(4) 0.3876(4) 0.8465(3) 0.0302(5) Uani 1 1 d . . . . .
C42 C 0.5008(4) 0.0910(4) 0.1387(3) 0.0353(7) Uani 1 1 d . . . . .
H42 H 0.4694 0.1190 0.1218 0.042 Uiso 1 1 calc R U . . .
C166 C 0.1263(4) 0.9378(4) 0.8945(3) 0.0322(5) Uani 1 1 d . . . . .
H166 H 0.1194 0.9243 0.9200 0.039 Uiso 1 1 calc R U . . .
C5 C 0.6724(4) -0.8256(3) -0.0274(3) 0.0282(5) Uani 1 1 d . . . . .
H5 H 0.6302 -0.8391 -0.0533 0.034 Uiso 1 1 calc R U . . .
C39 C 0.5887(4) 0.0105(4) 0.1874(3) 0.0353(7) Uani 1 1 d . . . . .
H39 H 0.6189 -0.0195 0.2032 0.042 Uiso 1 1 calc R U . . .
C32 C 0.7277(4) -0.2305(3) -0.0538(3) 0.0284(4) Uani 1 1 d . . . . .
H32 H 0.7461 -0.2415 -0.0804 0.034 Uiso 1 1 calc R U . . .
C160 C 0.2446(4) 1.0704(4) 0.8662(3) 0.0322(5) Uani 1 1 d . . . . .
H160 H 0.2742 1.0949 0.8953 0.039 Uiso 1 1 calc R U . . .
C136 C 0.3389(4) 1.3388(4) 0.8470(3) 0.0288(15) Uani 1 1 d . . . . .
C8 C 0.8025(4) -0.7911(3) 0.0480(3) 0.0282(5) Uani 1 1 d . . . . .
H8 H 0.8458 -0.7805 0.0735 0.034 Uiso 1 1 calc R U . . .
C31 C 0.6787(4) -0.1774(3) -0.0484(3) 0.0284(4) Uani 1 1 d . . . . .
H31 H 0.6650 -0.1509 -0.0700 0.034 Uiso 1 1 calc R U . . .
C41 C 0.5068(4) 0.1074(4) 0.1836(3) 0.0353(7) Uani 1 1 d . . . . .
H41 H 0.4794 0.1454 0.1971 0.042 Uiso 1 1 calc R U . . .
C4 C 0.6788(4) -0.8574(3) 0.0067(3) 0.0282(5) Uani 1 1 d . . . . .
C140 C 0.2338(4) 1.4957(3) 0.9011(3) 0.0278(15) Uani 1 1 d . . . . .
H140 H 0.2286 1.5195 0.9303 0.033 Uiso 1 1 calc R U . . .
C162 C 0.1456(4) 0.9797(4) 0.8184(3) 0.0322(5) Uani 1 1 d . . . . .
C79 C 0.7598(4) 0.5537(4) 0.8592(3) 0.0302(5) Uani 1 1 d . . . . .
H79 H 0.7954 0.5744 0.8872 0.036 Uiso 1 1 calc R U . . .
C75 C 0.6525(4) 0.4692(4) 0.8140(3) 0.0302(5) Uani 1 1 d . . . . .
C9 C 0.7442(4) -0.8419(3) 0.0438(3) 0.0282(5) Uani 1 1 d . . . . .
H9 H 0.7483 -0.8667 0.0662 0.034 Uiso 1 1 calc R U . . .
C146 C 0.0956(4) 1.5916(4) 0.8315(3) 0.0342(7) Uani 1 1 d . . . . .
C173 C -0.0630(4) 0.8081(4) 0.9764(3) 0.0361(8) Uani 1 1 d . . . . .
H173 H -0.0964 0.8395 0.9635 0.043 Uiso 1 1 calc R U . . .
C132 C 0.5253(4) 1.1361(4) 0.8319(3) 0.0308(4) Uani 1 1 d . . . . .
C10 C 0.7249(4) -0.7358(3) -0.0591(3) 0.0282(5) Uani 1 1 d . . . . .
H10 H 0.6825 -0.7474 -0.0850 0.034 Uiso 1 1 calc R U . . .
O11G O 0.3727(4) 0.6502(4) 0.8450(3) 0.085(2) Uani 1 1 d . . . . .
C30 C 0.6474(4) -0.1616(3) -0.0092(3) 0.0284(4) Uani 1 1 d . . . . .
C124 C 0.7013(4) 0.9684(3) 0.8920(3) 0.0308(4) Uani 1 1 d . . . . .
H124 H 0.6906 0.9878 0.9205 0.037 Uiso 1 1 calc R U . . .
C38 C 0.5793(4) -0.0026(4) 0.1420(3) 0.0353(7) Uani 1 1 d . . . . .
H38 H 0.6038 -0.0417 0.1270 0.042 Uiso 1 1 calc R U . . .
C138 C 0.2866(4) 1.4029(4) 0.8517(3) 0.0311(16) Uani 1 1 d . . . . .
C159 C 0.2566(4) 1.0903(4) 0.8287(3) 0.0322(5) Uani 1 1 d . . . . .
C148 C 0.0357(4) 1.6463(4) 0.8355(3) 0.0356(7) Uani 1 1 d . . . . .
C71 C 0.5369(4) 0.3308(4) 0.8427(3) 0.0274(15) Uani 1 1 d . . . . .
C21 C 0.8867(4) -0.4163(4) -0.0010(3) 0.0284(4) Uani 1 1 d . . . . .
C74 C 0.5964(4) 0.4136(4) 0.8102(3) 0.0302(5) Uani 1 1 d . . . . .
H74 H 0.5592 0.3945 0.7825 0.036 Uiso 1 1 calc R U . . .
C128 C 0.6466(4) 0.9955(4) 0.7770(3) 0.0308(4) Uani 1 1 d . . . . .
C12 C 0.8447(4) -0.6655(3) -0.0156(3) 0.0282(5) Uani 1 1 d . . . . .
C167 C 0.0823(4) 0.8997(4) 0.8505(3) 0.0322(5) Uani 1 1 d . . . . .
N8G N 0.5649(5) 0.7037(4) 0.8148(3) 0.0517(19) Uani 1 1 d . . . . .
C80 C 0.7620(4) 0.5790(4) 0.8230(3) 0.0302(5) Uani 1 1 d . . . . .
C145 C 0.1023(4) 1.5556(4) 0.7877(3) 0.0342(7) Uani 1 1 d . . . . .
H145 H 0.0734 1.5693 0.7623 0.041 Uiso 1 1 calc R U . . .
C141 C 0.1923(4) 1.5171(4) 0.8640(3) 0.0342(7) Uani 1 1 d . . . . .
C164 C 0.2087(4) 1.0533(4) 0.7838(3) 0.0322(5) Uani 1 1 d . . . . .
H164 H 0.2140 1.0676 0.7582 0.039 Uiso 1 1 calc R U . . .
O112 O 1.0601(6) 0.5304(4) 0.2747(3) 0.077(2) Uani 1 1 d . . . . .
C155 C 0.5419(5) 1.2643(4) 1.0429(3) 0.0434(19) Uani 1 1 d . . . . .
H15A H 0.4874 1.2742 1.0428 0.065 Uiso 1 1 calc R U . . .
H15B H 0.5731 1.2745 1.0739 0.065 Uiso 1 1 calc R U . . .
H15C H 0.5445 1.2139 1.0277 0.065 Uiso 1 1 calc R U . . .
C127 C 0.7353(4) 0.9133(4) 0.8099(3) 0.0308(4) Uani 1 1 d . . . . .
H127 H 0.768(5) 0.905(4) 0.786(3) 0.037 Uiso 1 1 d . U . . .
C169 C 0.0280(4) 0.8380(4) 0.8457(3) 0.0310(16) Uani 1 1 d . . . . .
C40 C 0.5546(4) 0.0673(4) 0.2104(3) 0.0353(7) Uani 1 1 d . . . . .
C129 C 0.5976(4) 1.0498(3) 0.7831(3) 0.0308(4) Uani 1 1 d . . . . .
H129 H 0.5747 1.0681 0.7585 0.037 Uiso 1 1 calc R U . . .
C126 C 0.6825(4) 0.9693(4) 0.8132(3) 0.0308(4) Uani 1 1 d . . . . .
C168 C 0.0920(4) 0.9212(4) 0.8132(3) 0.0322(5) Uani 1 1 d . . . . .
H168 H 0.0624 0.8965 0.7841 0.039 Uiso 1 1 calc R U . . .
C11 C 0.7816(4) -0.6854(3) -0.0543(3) 0.0282(5) Uani 1 1 d . . . . .
H11 H 0.7792 -0.6626 -0.0776 0.034 Uiso 1 1 calc R U . . .
C142 C 0.1948(4) 1.4790(4) 0.8194(3) 0.0342(7) Uani 1 1 d . . . . .
C157 C 0.3194(4) 1.1485(4) 0.8338(3) 0.0306(16) Uani 1 1 d . . . . .
C43 C 0.5544(6) 0.0746(5) 0.2579(3) 0.046(2) Uani 1 1 d . . . . .
C17 C 0.9030(4) -0.6053(3) -0.0101(3) 0.0319(17) Uani 1 1 d . . . . .
C144 C 0.1517(4) 1.5003(4) 0.7827(3) 0.0342(7) Uani 1 1 d . . . . .
H144 H 0.1564 1.4762 0.7535 0.041 Uiso 1 1 calc R U . . .
C120 C 0.8250(4) 0.8297(4) 0.8413(3) 0.0308(4) Uani 1 1 d . . . . .
C154 C 0.6449(5) 1.3532(6) 1.0458(3) 0.059(3) Uani 1 1 d . . . . .
H15D H 0.6876 1.3222 1.0518 0.088 Uiso 1 1 calc R U . . .
H15E H 0.6366 1.3824 1.0743 0.088 Uiso 1 1 calc R U . . .
H15F H 0.6586 1.3845 1.0286 0.088 Uiso 1 1 calc R U . . .
C176 C -0.0997(5) 0.8667(5) 1.0448(4) 0.059(3) Uani 1 1 d . . . . .
H17A H -0.0906 0.9138 1.0402 0.088 Uiso 1 1 calc R U . . .
H17B H -0.0812 0.8690 1.0766 0.088 Uiso 1 1 calc R U . . .
H17C H -0.1558 0.8525 1.0348 0.088 Uiso 1 1 calc R U . . .
C114 C 1.0676(6) 0.5096(5) 0.1863(3) 0.0569(10) Uani 1 1 d . . . . .
H114 H 1.0995 0.4806 0.2021 0.068 Uiso 1 1 calc R U . . .
C81 C 0.7098(4) 0.5510(4) 0.7817(3) 0.0302(5) Uani 1 1 d . . . . .
H81 H 0.7127 0.5677 0.7566 0.036 Uiso 1 1 calc R U . . .
N3G N 0.5420(4) 1.5277(4) 0.9380(3) 0.0536(19) Uani 1 1 d . . . . .
O63 O 0.3819(6) 0.0949(5) 0.5607(3) 0.090(3) Uani 1 1 d . . . . .
C143 C 0.2458(5) 1.4221(4) 0.8154(3) 0.0356(17) Uani 1 1 d . . . . .
H143 H 0.2512 1.3971 0.7865 0.043 Uiso 1 1 calc R U . . .
C82 C 0.6546(4) 0.4992(4) 0.7779(3) 0.0302(5) Uani 1 1 d . . . . .
H82 H 0.6163 0.4826 0.7504 0.036 Uiso 1 1 calc R U . . .
C175 C -0.0118(6) 0.7671(5) 1.0411(4) 0.060(2) Uani 1 1 d . . . . .
H17D H -0.0075 0.7223 1.0193 0.089 Uiso 1 1 calc R U . . .
H17E H -0.0376 0.7571 1.0632 0.089 Uiso 1 1 calc R U . . .
H17F H 0.0406 0.7898 1.0564 0.089 Uiso 1 1 calc R U . . .
N116 N 1.0251(5) 0.5343(4) 0.1151(3) 0.0569(10) Uani 1 1 d . . . . .
C115 C 1.0530(6) 0.4958(5) 0.1402(3) 0.0569(10) Uani 1 1 d . . . . .
H115 H 1.0662 0.4501 0.1253 0.068 Uiso 1 1 calc R U . . .
N12G N 0.2895(5) 0.7378(4) 0.8406(3) 0.071(3) Uani 1 1 d . . . . .
C163 C 0.1575(4) 0.9993(4) 0.7794(3) 0.0322(5) Uani 1 1 d . . . . .
H163 H 0.1286 0.9735 0.7504 0.039 Uiso 1 1 calc R U . . .
O6G O 0.4951(6) 0.7324(4) 0.7526(3) 0.088(3) Uani 1 1 d . . . . .
C64 C 0.3928(6) 0.1701(5) 0.6325(3) 0.0532(9) Uani 1 1 d . . . . .
C03R C 0.3045(6) 0.6737(6) 0.8382(4) 0.068(3) Uani 1 1 d . . . . .
H03R H 0.2612 0.6398 0.8307 0.081 Uiso 1 1 calc R U . . .
C117 C 0.9874(6) 0.5886(5) 0.1354(3) 0.0569(10) Uani 1 1 d . . . . .
H117 H 0.9541 0.6142 0.1176 0.068 Uiso 1 1 calc R U . . .
C5G C 0.4925(8) 1.5255(6) 0.8958(4) 0.076(3) Uani 1 1 d . . . . .
H5GA H 0.4654 1.4780 0.8824 0.114 Uiso 1 1 calc R U . . .
H5GB H 0.5237 1.5356 0.8761 0.114 Uiso 1 1 calc R U . . .
H5GC H 0.4539 1.5615 0.8994 0.114 Uiso 1 1 calc R U . . .
C62 C 0.4005(9) 0.1523(6) 0.5866(4) 0.078(4) Uani 1 1 d . . . . .
C87 C 0.8831(8) 0.7550(6) 0.7014(4) 0.0663(12) Uani 1 1 d . . . . .
H87 H 0.931(7) 0.801(6) 0.725(4) 0.080 Uiso 1 1 d . U . . .
N45 N 0.5318(6) 0.1413(4) 0.2799(3) 0.071(3) Uani 1 1 d . . . . .
H45 H 0.5227 0.1742 0.2651 0.085 Uiso 1 1 calc R U . . .
C10G C 0.5612(6) 0.6614(6) 0.8469(3) 0.061(3) Uani 1 1 d . . . . .
H10D H 0.5914 0.6192 0.8407 0.092 Uiso 1 1 calc R U . . .
H10E H 0.5066 0.6463 0.8436 0.092 Uiso 1 1 calc R U . . .
H10F H 0.5832 0.6907 0.8775 0.092 Uiso 1 1 calc R U . . .
C66 C 0.3719(6) 0.2498(5) 0.6998(3) 0.0532(9) Uani 1 1 d . . . . .
H66 H 0.3598 0.2957 0.7150 0.064 Uiso 1 1 calc R U . . .
C9G C 0.6362(7) 0.7391(6) 0.8170(5) 0.083(4) Uani 1 1 d . . . . .
H9GA H 0.6506 0.7778 0.8447 0.124 Uiso 1 1 calc R U . . .
H9GB H 0.6303 0.7589 0.7911 0.124 Uiso 1 1 calc R U . . .
H9GC H 0.6772 0.7051 0.8166 0.124 Uiso 1 1 calc R U . . .
C52 C 0.4503(7) 0.0964(6) 0.4136(4) 0.0650(8) Uani 1 1 d . . . . .
C69 C 0.4008(6) 0.1171(5) 0.6555(3) 0.0532(9) Uani 1 1 d . . . . .
H69 H 0.4067 0.0689 0.6409 0.064 Uiso 1 1 calc R U . . .
N110 N 1.0272(7) 0.6490(5) 0.2785(3) 0.082(3) Uani 1 1 d . . . . .
H110 H 1.0207 0.6823 0.2641 0.098 Uiso 1 1 calc R U . . .
N61 N 0.4285(6) 0.2099(5) 0.5739(3) 0.073(3) Uani 1 1 d . . . . .
H61 H 0.4330 0.2520 0.5933 0.088 Uiso 1 1 calc R U . . .
C111 C 1.0425(7) 0.5813(6) 0.2568(4) 0.068(3) Uani 1 1 d . . . . .
C7G C 0.4997(6) 0.7036(5) 0.7816(3) 0.056(2) Uani 1 1 d . . . . .
H7G H 0.4539 0.6779 0.7817 0.067 Uiso 1 1 calc R U . . .
C68 C 0.3996(6) 0.1365(5) 0.6991(3) 0.0532(9) Uani 1 1 d . . . . .
H68 H 0.4136 0.1015 0.7151 0.064 Uiso 1 1 calc R U . . .
C14G C 0.2066(7) 0.7562(7) 0.8267(5) 0.089(4) Uani 1 1 d . . . . .
H14A H 0.1968 0.7641 0.7968 0.133 Uiso 1 1 calc R U . . .
H14B H 0.1975 0.7997 0.8481 0.133 Uiso 1 1 calc R U . . .
H14C H 0.1712 0.7168 0.8261 0.133 Uiso 1 1 calc R U . . .
O1G O 0.5888(6) 1.4733(4) 0.9927(3) 0.084(3) Uani 1 1 d . . . . .
C60 C 0.4362(7) 0.1475(6) 0.4968(4) 0.0650(8) Uani 1 1 d . . . . .
H60 H 0.4136 0.1038 0.4980 0.078 Uiso 1 1 calc R U . . .
C113 C 1.0348(7) 0.5656(5) 0.2076(3) 0.0569(10) Uani 1 1 d . . . . .
C2G C 0.5406(6) 1.4756(7) 0.9577(4) 0.067(3) Uani 1 1 d . . . . .
H2G H 0.5008 1.4381 0.9444 0.081 Uiso 1 1 calc R U . . .
C102 C 0.9959(7) 0.6175(7) 0.3446(4) 0.0749(9) Uani 1 1 d . . . . .
H102 H 0.9860 0.5682 0.3293 0.090 Uiso 1 1 calc R U . . .
C48 C 0.5317(7) 0.2562(6) 0.3909(4) 0.0650(8) Uani 1 1 d . . . . .
H48 H 0.5478 0.3041 0.4077 0.078 Uiso 1 1 calc R U . . .
C51 C 0.4930(7) 0.1141(6) 0.3443(4) 0.0650(8) Uani 1 1 d . . . . .
H51 H 0.4794 0.0655 0.3281 0.078 Uiso 1 1 calc R U . . .
C91 C 0.8997(7) 0.6370(5) 0.6982(4) 0.0663(12) Uani 1 1 d . . . . .
H91 H 0.9075 0.5989 0.7121 0.080 Uiso 1 1 calc R U . . .
C55 C 0.4573(7) 0.1537(6) 0.4571(4) 0.0650(8) Uani 1 1 d . . . . .
C97 C 0.9667(8) 0.6647(7) 0.4608(4) 0.0749(9) Uani 1 1 d . . . . .
C118 C 0.9961(6) 0.6086(5) 0.1829(3) 0.0569(10) Uani 1 1 d . . . . .
H118 H 0.9754 0.6511 0.1970 0.068 Uiso 1 1 calc R U . . .
C106 C 1.0076(7) 0.7163(7) 0.4097(4) 0.0749(9) Uani 1 1 d . . . . .
C90 C 0.8988(7) 0.6225(5) 0.6512(4) 0.0663(12) Uani 1 1 d . . . . .
H90 H 0.9001 0.5750 0.6337 0.080 Uiso 1 1 calc R U . . .
C50 C 0.4821(7) 0.1371(6) 0.3859(4) 0.0650(8) Uani 1 1 d . . . . .
C96 C 0.9516(7) 0.6642(7) 0.4973(4) 0.0749(9) Uani 1 1 d . . . . .
H96 H 0.9312 0.6199 0.4988 0.090 Uiso 1 1 calc R U . . .
N94 N 0.9395(8) 0.7175(8) 0.5765(4) 0.115(5) Uani 1 1 d . . . . .
H94 H 0.9462 0.7593 0.5964 0.138 Uiso 1 1 calc R U . . .
O93 O 0.8980(8) 0.6023(5) 0.5622(3) 0.118(4) Uani 1 1 d . . . . .
C105 C 1.0357(7) 0.7617(7) 0.3903(4) 0.0749(9) Uani 1 1 d . . . . .
H105 H 1.0531 0.8093 0.4071 0.090 Uiso 1 1 calc R U . . .
C57 C 0.4988(7) 0.2789(6) 0.4896(4) 0.0650(8) Uani 1 1 d . . . . .
H57 H 0.5191 0.3238 0.4888 0.078 Uiso 1 1 calc R U . . .
C54 C 0.4858(13) 0.0262(9) 0.4200(5) 0.141(9) Uani 1 1 d . . . . .
H54A H 0.5429 0.0337 0.4296 0.212 Uiso 1 1 calc R U . . .
H54B H 0.4710 -0.0110 0.3916 0.212 Uiso 1 1 calc R U . . .
H54C H 0.4661 0.0113 0.4429 0.212 Uiso 1 1 calc R U . . .
C53 C 0.3615(7) 0.0717(7) 0.3909(4) 0.073(3) Uani 1 1 d . . . . .
H53A H 0.3394 0.0505 0.4106 0.109 Uiso 1 1 calc R U . . .
H53B H 0.3573 0.0362 0.3621 0.109 Uiso 1 1 calc R U . . .
H53C H 0.3326 0.1131 0.3858 0.109 Uiso 1 1 calc R U . . .
C4G C 0.5985(6) 1.5866(6) 0.9599(5) 0.089(4) Uani 1 1 d . . . . .
H4GA H 0.6163 1.6041 0.9373 0.134 Uiso 1 1 calc R U . . .
H4GB H 0.6432 1.5711 0.9793 0.134 Uiso 1 1 calc R U . . .
H4GC H 0.5747 1.6251 0.9781 0.134 Uiso 1 1 calc R U . . .
C104 C 1.0392(7) 0.7391(7) 0.3461(4) 0.0749(9) Uani 1 1 d . . . . .
H104 H 1.0532 0.7720 0.3313 0.090 Uiso 1 1 calc R U . . .
C49 C 0.4997(7) 0.2068(6) 0.4100(4) 0.0650(8) Uani 1 1 d . . . . .
C88 C 0.8901(7) 0.7451(5) 0.6593(4) 0.0663(12) Uani 1 1 d . . . . .
H88 H 0.8910 0.7847 0.6469 0.080 Uiso 1 1 calc R U . . .
C100 C 1.0151(10) 0.5500(8) 0.4237(5) 0.105(5) Uani 1 1 d . . . . .
H10A H 1.0650 0.5634 0.4185 0.157 Uiso 1 1 calc R U . . .
H10B H 0.9945 0.5033 0.4033 0.157 Uiso 1 1 calc R U . . .
H10C H 1.0231 0.5474 0.4548 0.157 Uiso 1 1 calc R U . . .
C59 C 0.4499(7) 0.2077(6) 0.5338(4) 0.0650(8) Uani 1 1 d . . . . .
C46 C 0.5230(7) 0.1584(6) 0.3248(4) 0.0650(8) Uani 1 1 d . . . . .
C65 C 0.3785(6) 0.2401(5) 0.6563(3) 0.0532(9) Uani 1 1 d . . . . .
H65 H 0.3738 0.2785 0.6427 0.064 Uiso 1 1 calc R U . . .
C107 C 0.9975(8) 0.7251(7) 0.4583(4) 0.0749(9) Uani 1 1 d . . . . .
C95 C 0.9599(7) 0.7139(7) 0.5315(4) 0.0749(9) Uani 1 1 d . . . . .
C101 C 0.9855(8) 0.6406(7) 0.3861(4) 0.0749(9) Uani 1 1 d . . . . .
C56 C 0.4878(7) 0.2218(6) 0.4534(4) 0.0650(8) Uani 1 1 d . . . . .
C103 C 1.0217(8) 0.6657(7) 0.3230(4) 0.0749(9) Uani 1 1 d . . . . .
C47 C 0.5379(7) 0.2315(6) 0.3478(4) 0.0650(8) Uani 1 1 d . . . . .
H47 H 0.5525 0.2641 0.3330 0.078 Uiso 1 1 calc R U . . .
C13G C 0.3479(6) 0.7939(6) 0.8514(5) 0.081(4) Uani 1 1 d . . . . .
H13A H 0.3442 0.8290 0.8790 0.122 Uiso 1 1 calc R U . . .
H13B H 0.3405 0.8170 0.8269 0.122 Uiso 1 1 calc R U . . .
H13C H 0.3996 0.7745 0.8558 0.122 Uiso 1 1 calc R U . . .
C108 C 1.0095(7) 0.7879(7) 0.4938(4) 0.0749(9) Uani 1 1 d . . . . .
H108 H 1.0272 0.8325 0.4912 0.090 Uiso 1 1 calc R U . . .
C98 C 0.9597(7) 0.6030(7) 0.4157(4) 0.0749(9) Uani 1 1 d . . . . .
C109 C 0.9943(7) 0.7800(7) 0.5305(4) 0.0749(9) Uani 1 1 d . . . . .
H109 H 1.0062 0.8186 0.5569 0.090 Uiso 1 1 calc R U . . .
C58 C 0.4791(7) 0.2703(6) 0.5291(4) 0.0650(8) Uani 1 1 d . . . . .
H58 H 0.4869 0.3110 0.5542 0.078 Uiso 1 1 calc R U . . .
C92 C 0.9133(11) 0.6642(9) 0.5871(5) 0.099(5) Uani 1 1 d . . . . .
C89 C 0.8961(7) 0.6753(5) 0.6334(4) 0.0663(12) Uani 1 1 d . . . . .
C99 C 0.8744(9) 0.5758(7) 0.3939(5) 0.101(5) Uani 1 1 d . . . . .
H99A H 0.8510 0.5625 0.4160 0.152 Uiso 1 1 calc R U . . .
H99B H 0.8720 0.5340 0.3686 0.152 Uiso 1 1 calc R U . . .
H99C H 0.8454 0.6135 0.3833 0.152 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 Zn1 2.9504(15) 2_745 ?
Zn1 O20 2.037(4) . ?
Zn1 O18 2.039(5) 2_745 ?
Zn1 O22 2.058(4) 2_745 ?
Zn1 O19 2.020(5) . ?
Zn1 N116 2.008(8) 2_755 ?
Zn6 Zn4 2.9342(11) 1_455 ?
Zn6 O121 2.077(4) 1_455 ?
Zn6 O149 2.021(5) 1_545 ?
Zn6 O84 2.066(5) 1_455 ?
Zn6 O172 1.951(6) . ?
Zn6 O171 1.992(5) . ?
Zn5 Zn3 2.9526(11) 1_565 ?
Zn5 O134 2.026(4) . ?
Zn5 O151 1.961(5) . ?
Zn5 O135 2.047(5) . ?
Zn5 O156 2.048(5) . ?
Zn5 O72 2.073(4) 1_565 ?
Zn4 Zn6 2.9342(11) 1_655 ?
Zn4 O85 2.044(5) . ?
Zn4 O119 2.007(4) . ?
Zn4 O150 2.031(5) 1_645 ?
Zn4 N86 2.019(9) . ?
Zn4 O170 2.041(5) 1_655 ?
Zn2 Zn2 2.9682(15) 2_655 ?
Zn2 O34 2.043(4) 2_655 ?
Zn2 O36 2.017(4) . ?
Zn2 O3 2.048(5) 1_565 ?
Zn2 O1 2.041(5) 2_645 ?
Zn2 N37 2.052(7) . ?
Zn3 Zn5 2.9527(11) 1_545 ?
Zn3 O137 2.038(5) 1_545 ?
Zn3 O133 2.029(4) 1_545 ?
Zn3 O70 2.017(5) . ?
Zn3 O158 2.016(5) 1_545 ?
Zn3 N67 2.003(8) . ?
O34 Zn2 2.043(4) 2_655 ?
O34 C33 1.245(9) . ?
O134 C132 1.254(9) . ?
O121 Zn6 2.077(4) 1_655 ?
O121 C120 1.262(9) . ?
O36 C33 1.255(9) . ?
O149 Zn6 2.021(5) 1_565 ?
O149 C148 1.260(9) . ?
O3 Zn2 2.048(5) 1_545 ?
O3 C2 1.267(9) . ?
O151 C152 1.272(9) . ?
O84 Zn6 2.066(5) 1_655 ?
O84 C83 1.260(9) . ?
O20 C21 1.248(9) . ?
O1 Zn2 2.041(5) 2_645 ?
O1 C2 1.259(9) . ?
O172 C173 1.212(9) . ?
O171 C169 1.286(9) . ?
O135 C136 1.217(9) . ?
O85 C83 1.208(9) . ?
O137 Zn3 2.038(5) 1_565 ?
O137 C136 1.278(9) . ?
O133 Zn3 2.029(4) 1_565 ?
O133 C132 1.277(9) . ?
O70 C71 1.255(9) . ?
O156 C157 1.213(9) . ?
O158 Zn3 2.016(5) 1_565 ?
O158 C157 1.268(9) . ?
N153 C152 1.259(10) . ?
N153 C155 1.447(10) . ?
N153 C154 1.481(10) . ?
O18 Zn1 2.039(5) 2_745 ?
O18 C17 1.222(9) . ?
N174 C173 1.296(10) . ?
N174 C176 1.478(9) . ?
N174 C175 1.430(11) . ?
O22 Zn1 2.058(4) 2_745 ?
O22 C21 1.258(9) . ?
O72 Zn5 2.073(4) 1_545 ?
O72 C71 1.275(8) . ?
O119 C120 1.274(9) . ?
N37 C42 1.311(9) . ?
N37 C38 1.372(9) . ?
O19 C17 1.302(10) . ?
O150 Zn4 2.031(5) 1_465 ?
O150 C148 1.249(9) . ?
N67 C66 1.359(11) . ?
N67 C68 1.333(11) . ?
N86 C87 1.400(13) . ?
N86 C91 1.270(12) . ?
O170 Zn4 2.041(5) 1_455 ?
O170 C169 1.253(10) . ?
C77 H77 0.9500 . ?
C77 C78 1.402(9) . ?
C77 C76 1.419(10) . ?
C78 H78 0.9500 . ?
C78 C73 1.416(10) . ?
C7 C6 1.443(10) . ?
C7 C13 1.396(9) . ?
C7 C8 1.407(9) . ?
C161 C165 1.431(10) . ?
C161 C160 1.401(9) . ?
C161 C162 1.395(11) . ?
C123 H123 0.9500 . ?
C123 C122 1.410(10) . ?
C123 C124 1.369(8) . ?
C83 C80 1.535(9) . ?
C26 C25 1.411(10) . ?
C26 C27 1.461(10) . ?
C26 C29 1.433(8) . ?
C25 H25 0.9500 . ?
C25 C24 1.380(8) . ?
C76 C79 1.384(9) . ?
C76 C75 1.419(11) . ?
C147 H147 0.9500 . ?
C147 C146 1.362(11) . ?
C147 C141 1.449(9) . ?
C6 C5 1.398(9) . ?
C6 C10 1.489(10) . ?
C165 H165 0.9500 . ?
C165 C166 1.386(9) . ?
C13 H13 0.9500 . ?
C13 C12 1.406(9) . ?
C2 C4 1.552(9) . ?
C152 H152 0.9500 . ?
C130 C131 1.374(10) . ?
C130 C132 1.451(8) . ?
C130 C129 1.445(10) . ?
C23 C28 1.377(10) . ?
C23 C24 1.426(10) . ?
C23 C21 1.473(8) . ?
O44 C43 1.190(10) . ?
C33 C30 1.537(8) . ?
C27 C28 1.413(8) . ?
C27 C32 1.382(10) . ?
C29 H29 0.9500 . ?
C29 C30 1.355(10) . ?
C28 H28 0.9500 . ?
C139 H139 0.9500 . ?
C139 C140 1.349(8) . ?
C139 C138 1.431(10) . ?
C131 H131 0.9500 . ?
C131 C125 1.446(8) . ?
C122 C127 1.346(10) . ?
C122 C120 1.523(8) . ?
C24 H24 0.9500 . ?
C125 C124 1.387(10) . ?
C125 C126 1.443(11) . ?
C73 C71 1.479(9) . ?
C73 C74 1.379(10) . ?
C42 H42 0.9500 . ?
C42 C41 1.360(11) . ?
C166 H166 0.9500 . ?
C166 C167 1.435(11) . ?
C5 H5 0.9500 . ?
C5 C4 1.364(10) . ?
C39 H39 0.9500 . ?
C39 C38 1.371(11) . ?
C39 C40 1.380(10) . ?
C32 H32 0.9500 . ?
C32 C31 1.350(9) . ?
C160 H160 0.9500 . ?
C160 C159 1.405(10) . ?
C136 C138 1.547(9) . ?
C8 H8 0.9500 . ?
C8 C9 1.381(9) . ?
C31 H31 0.9500 . ?
C31 C30 1.443(10) . ?
C41 H41 0.9500 . ?
C41 C40 1.432(10) . ?
C4 C9 1.412(10) . ?
C140 H140 0.9500 . ?
C140 C141 1.399(10) . ?
C162 C168 1.428(9) . ?
C162 C163 1.446(10) . ?
C79 H79 0.9500 . ?
C79 C80 1.371(10) . ?
C75 C74 1.424(9) . ?
C75 C82 1.423(10) . ?
C9 H9 0.9500 . ?
C146 C148 1.503(9) . ?
C146 C145 1.422(11) . ?
C173 H173 0.9500 . ?
C10 H10 0.9500 . ?
C10 C11 1.353(9) . ?
O11G C03R 1.277(12) . ?
C124 H124 0.9500 . ?
C38 H38 0.9500 . ?
C138 C143 1.352(11) . ?
C159 C164 1.474(11) . ?
C159 C157 1.532(9) . ?
C74 H74 0.9500 . ?
C128 C129 1.369(9) . ?
C128 C126 1.397(10) . ?
C12 C11 1.419(10) . ?
C12 C17 1.503(9) . ?
C167 C169 1.485(9) . ?
C167 C168 1.401(10) . ?
N8G C10G 1.478(12) . ?
N8G C9G 1.409(13) . ?
N8G C7G 1.366(12) . ?
C80 C81 1.389(10) . ?
C145 H145 0.9500 . ?
C145 C144 1.386(9) . ?
C141 C142 1.434(11) . ?
C164 H164 0.9500 . ?
C164 C163 1.341(10) . ?
O112 C111 1.267(12) . ?
C155 H15A 0.9800 . ?
C155 H15B 0.9800 . ?
C155 H15C 0.9800 . ?
C127 H127 1.05(8) . ?
C127 C126 1.432(8) . ?
C40 C43 1.483(11) . ?
C129 H129 0.9500 . ?
C168 H168 0.9500 . ?
C11 H11 0.9500 . ?
C142 C144 1.395(11) . ?
C142 C143 1.424(9) . ?
C43 N45 1.413(11) . ?
C144 H144 0.9500 . ?
C154 H15D 0.9800 . ?
C154 H15E 0.9800 . ?
C154 H15F 0.9800 . ?
C176 H17A 0.9800 . ?
C176 H17B 0.9800 . ?
C176 H17C 0.9800 . ?
C114 H114 0.9500 . ?
C114 C115 1.381(13) . ?
C114 C113 1.335(13) . ?
C81 H81 0.9500 . ?
C81 C82 1.361(10) . ?
N3G C5G 1.412(14) . ?
N3G C2G 1.321(14) . ?
N3G C4G 1.430(13) . ?
O63 C62 1.193(14) . ?
C143 H143 0.9500 . ?
C82 H82 0.9500 . ?
C175 H17D 0.9800 . ?
C175 H17E 0.9800 . ?
C175 H17F 0.9800 . ?
N116 Zn1 2.008(8) 2_755 ?
N116 C115 1.252(11) . ?
N116 C117 1.352(12) . ?
C115 H115 0.9500 . ?
N12G C03R 1.261(13) . ?
N12G C14G 1.497(13) . ?
N12G C13G 1.414(13) . ?
C163 H163 0.9500 . ?
O6G C7G 1.185(11) . ?
C64 C62 1.452(14) . ?
C64 C69 1.401(12) . ?
C64 C65 1.430(12) . ?
C03R H03R 0.9500 . ?
C117 H117 0.9500 . ?
C117 C118 1.431(13) . ?
C5G H5GA 0.9800 . ?
C5G H5GB 0.9800 . ?
C5G H5GC 0.9800 . ?
C62 N61 1.407(16) . ?
C87 H87 1.20(11) . ?
C87 C88 1.340(15) . ?
N45 H45 0.8800 . ?
N45 C46 1.427(13) . ?
C10G H10D 0.9800 . ?
C10G H10E 0.9800 . ?
C10G H10F 0.9800 . ?
C66 H66 0.9500 . ?
C66 C65 1.381(13) . ?
C9G H9GA 0.9800 . ?
C9G H9GB 0.9800 . ?
C9G H9GC 0.9800 . ?
C52 C55 1.516(15) . ?
C52 C50 1.521(15) . ?
C52 C54 1.542(17) . ?
C52 C53 1.578(17) . ?
C69 H69 0.9500 . ?
C69 C68 1.344(13) . ?
N110 H110 0.8800 . ?
N110 C111 1.378(14) . ?
N110 C103 1.394(14) . ?
N61 H61 0.8800 . ?
N61 C59 1.404(13) . ?
C111 C113 1.492(14) . ?
C7G H7G 0.9500 . ?
C68 H68 0.9500 . ?
C14G H14A 0.9800 . ?
C14G H14B 0.9800 . ?
C14G H14C 0.9800 . ?
O1G C2G 1.245(13) . ?
C60 H60 0.9500 . ?
C60 C55 1.430(15) . ?
C60 C59 1.404(15) . ?
C113 C118 1.368(12) . ?
C2G H2G 0.9500 . ?
C102 H102 0.9500 . ?
C102 C101 1.338(15) . ?
C102 C103 1.427(17) . ?
C48 H48 0.9500 . ?
C48 C49 1.436(15) . ?
C48 C47 1.363(14) . ?
C51 H51 0.9500 . ?
C51 C50 1.344(14) . ?
C51 C46 1.354(15) . ?
C91 H91 0.9500 . ?
C91 C90 1.447(15) . ?
C55 C56 1.470(16) . ?
C97 C96 1.255(15) . ?
C97 C107 1.321(17) . ?
C97 C98 1.593(16) . ?
C118 H118 0.9500 . ?
C106 C105 1.353(17) . ?
C106 C107 1.565(16) . ?
C106 C101 1.473(17) . ?
C90 H90 0.9500 . ?
C90 C89 1.288(14) . ?
C50 C49 1.367(15) . ?
C96 H96 0.9500 . ?
C96 C95 1.233(15) . ?
N94 H94 0.8800 . ?
N94 C95 1.542(16) . ?
N94 C92 1.29(2) . ?
O93 C92 1.247(17) . ?
C105 H105 0.9500 . ?
C105 C104 1.379(15) . ?
C57 H57 0.9500 . ?
C57 C56 1.354(15) . ?
C57 C58 1.430(15) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C4G H4GA 0.9800 . ?
C4G H4GB 0.9800 . ?
C4G H4GC 0.9800 . ?
C104 H104 0.9500 . ?
C104 C103 1.421(17) . ?
C49 C56 1.403(14) . ?
C88 H88 0.9500 . ?
C88 C89 1.413(13) . ?
C100 H10A 0.9800 . ?
C100 H10B 0.9800 . ?
C100 H10C 0.9800 . ?
C100 C98 1.450(19) . ?
C59 C58 1.375(15) . ?
C46 C47 1.411(15) . ?
C65 H65 0.9500 . ?
C107 C108 1.409(16) . ?
C95 C109 1.428(17) . ?
C101 C98 1.476(17) . ?
C47 H47 0.9500 . ?
C13G H13A 0.9800 . ?
C13G H13B 0.9800 . ?
C13G H13C 0.9800 . ?
C108 H108 0.9500 . ?
C108 C109 1.304(15) . ?
C98 C99 1.530(19) . ?
C109 H109 0.9500 . ?
C58 H58 0.9500 . ?
C92 C89 1.535(16) . ?
C99 H99A 0.9800 . ?
C99 H99B 0.9800 . ?
C99 H99C 0.9800 . ?

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
O20 Zn1 Zn1 85.28(15) . 2_745 ?
O20 Zn1 O18 87.16(18) . 2_745 ?
O20 Zn1 O22 159.9(2) . 2_745 ?
O18 Zn1 Zn1 78.85(17) 2_745 2_745 ?
O18 Zn1 O22 88.46(18) 2_745 2_745 ?
O22 Zn1 Zn1 74.64(15) 2_745 2_745 ?
O19 Zn1 Zn1 81.17(17) . 2_745 ?
O19 Zn1 O20 89.34(18) . . ?
O19 Zn1 O18 159.9(2) . 2_745 ?
O19 Zn1 O22 88.08(18) . 2_745 ?
N116 Zn1 Zn1 169.7(2) 2_755 2_745 ?
N116 Zn1 O20 104.8(3) 2_755 . ?
N116 Zn1 O18 99.2(3) 2_755 2_745 ?
N116 Zn1 O22 95.3(3) 2_755 2_745 ?
N116 Zn1 O19 100.8(3) 2_755 . ?
O121 Zn6 Zn4 77.46(15) 1_455 1_455 ?
O149 Zn6 Zn4 83.84(16) 1_545 1_455 ?
O149 Zn6 O121 161.3(2) 1_545 1_455 ?
O149 Zn6 O84 89.23(19) 1_545 1_455 ?
O84 Zn6 Zn4 78.71(16) 1_455 1_455 ?
O84 Zn6 O121 87.41(18) 1_455 1_455 ?
O172 Zn6 Zn4 175.93(14) . 1_455 ?
O172 Zn6 O121 98.5(2) . 1_455 ?
O172 Zn6 O149 100.2(2) . 1_545 ?
O172 Zn6 O84 101.3(2) . 1_455 ?
O172 Zn6 O171 100.3(2) . . ?
O171 Zn6 Zn4 79.47(18) . 1_455 ?
O171 Zn6 O121 86.40(19) . 1_455 ?
O171 Zn6 O149 89.9(2) . 1_545 ?
O171 Zn6 O84 158.1(2) . 1_455 ?
O134 Zn5 Zn3 81.74(15) . 1_565 ?
O134 Zn5 O135 159.1(2) . . ?
O134 Zn5 O156 89.92(19) . . ?
O134 Zn5 O72 87.65(19) . 1_565 ?
O151 Zn5 Zn3 177.13(14) . 1_565 ?
O151 Zn5 O134 98.2(2) . . ?
O151 Zn5 O135 102.5(2) . . ?
O151 Zn5 O156 103.1(2) . . ?
O151 Zn5 O72 99.1(2) . 1_565 ?
O135 Zn5 Zn3 77.45(16) . 1_565 ?
O135 Zn5 O156 88.00(19) . . ?
O135 Zn5 O72 86.49(18) . 1_565 ?
O156 Zn5 Zn3 79.79(15) . 1_565 ?
O156 Zn5 O72 157.8(2) . 1_565 ?
O72 Zn5 Zn3 78.00(15) 1_565 1_565 ?
O85 Zn4 Zn6 80.80(17) . 1_655 ?
O85 Zn4 O170 161.5(2) . 1_655 ?
O119 Zn4 Zn6 83.13(16) . 1_655 ?
O119 Zn4 O85 88.7(2) . . ?
O119 Zn4 O150 158.4(2) . 1_645 ?
O119 Zn4 N86 104.4(3) . . ?
O119 Zn4 O170 86.0(2) . 1_655 ?
O150 Zn4 Zn6 75.34(16) 1_645 1_655 ?
O150 Zn4 O85 89.1(2) 1_645 . ?
O150 Zn4 O170 89.4(2) 1_645 1_655 ?
N86 Zn4 Zn6 172.4(2) . 1_655 ?
N86 Zn4 O85 98.6(3) . . ?
N86 Zn4 O150 97.1(3) . 1_645 ?
N86 Zn4 O170 99.9(3) . 1_655 ?
O170 Zn4 Zn6 80.93(18) 1_655 1_655 ?
O34 Zn2 Zn2 73.54(15) 2_655 2_655 ?
O34 Zn2 O3 89.33(18) 2_655 1_565 ?
O34 Zn2 O1 87.13(18) 2_655 2_645 ?
O34 Zn2 N37 96.3(2) 2_655 . ?
O36 Zn2 Zn2 85.84(15) . 2_655 ?
O36 Zn2 O34 159.4(2) . 2_655 ?
O36 Zn2 O3 87.66(18) . 1_565 ?
O36 Zn2 O1 88.81(18) . 2_645 ?
O36 Zn2 N37 104.2(2) . . ?
O3 Zn2 Zn2 80.14(16) 1_565 2_655 ?
O1 Zn2 Zn2 80.10(16) 2_645 2_655 ?
O1 Zn2 O3 160.1(2) 2_645 1_565 ?
O1 Zn2 N37 95.7(2) 2_645 . ?
N37 Zn2 Zn2 169.07(18) . 2_655 ?
N37 Zn2 O3 104.2(2) . 1_565 ?
O137 Zn3 Zn5 82.09(17) 1_545 1_545 ?
O133 Zn3 Zn5 77.07(15) 1_545 1_545 ?
O133 Zn3 O137 159.2(2) 1_545 1_545 ?
O70 Zn3 Zn5 81.03(17) . 1_545 ?
O70 Zn3 O137 86.5(2) . 1_545 ?
O70 Zn3 O133 89.6(2) . 1_545 ?
O70 Zn3 O158 160.2(2) . 1_545 ?
O158 Zn3 Zn5 79.26(18) 1_545 1_545 ?
O158 Zn3 O137 89.4(2) 1_545 1_545 ?
O158 Zn3 O133 87.4(2) 1_545 1_545 ?
N67 Zn3 Zn5 172.5(2) . 1_545 ?
N67 Zn3 O137 105.0(3) . 1_545 ?
N67 Zn3 O133 95.9(3) . 1_545 ?
N67 Zn3 O70 101.6(3) . . ?
N67 Zn3 O158 98.1(3) . 1_545 ?
C33 O34 Zn2 134.1(5) . 2_655 ?
C132 O134 Zn5 125.6(4) . . ?
C120 O121 Zn6 127.9(4) . 1_655 ?
C33 O36 Zn2 118.9(4) . . ?
C148 O149 Zn6 122.4(5) . 1_565 ?
C2 O3 Zn2 125.7(5) . 1_545 ?
C152 O151 Zn5 126.9(5) . . ?
C83 O84 Zn6 125.7(4) . 1_655 ?
C21 O20 Zn1 120.4(4) . . ?
C2 O1 Zn2 126.3(5) . 2_645 ?
C173 O172 Zn6 127.3(5) . . ?
C169 O171 Zn6 128.3(5) . . ?
C136 O135 Zn5 128.7(5) . . ?
C83 O85 Zn4 125.2(5) . . ?
C136 O137 Zn3 121.5(5) . 1_565 ?
C132 O133 Zn3 131.3(4) . 1_565 ?
C71 O70 Zn3 127.2(5) . . ?
C157 O156 Zn5 124.5(4) . . ?
C157 O158 Zn3 125.7(5) . 1_565 ?
C152 N153 C155 123.0(6) . . ?
C152 N153 C154 121.2(6) . . ?
C155 N153 C154 115.3(7) . . ?
C17 O18 Zn1 128.7(5) . 2_745 ?
C173 N174 C176 121.1(7) . . ?
C173 N174 C175 121.9(7) . . ?
C175 N174 C176 117.0(8) . . ?
C21 O22 Zn1 133.2(4) . 2_745 ?
C71 O72 Zn5 127.2(5) . 1_545 ?
C120 O119 Zn4 124.0(4) . . ?
C42 N37 Zn2 123.0(5) . . ?
C42 N37 C38 117.8(7) . . ?
C38 N37 Zn2 119.1(5) . . ?
C17 O19 Zn1 125.0(5) . . ?
C148 O150 Zn4 133.1(5) . 1_465 ?
C66 N67 Zn3 120.8(6) . . ?
C68 N67 Zn3 121.9(6) . . ?
C68 N67 C66 113.4(8) . . ?
C87 N86 Zn4 116.9(7) . . ?
C91 N86 Zn4 123.8(8) . . ?
C91 N86 C87 118.1(10) . . ?
C169 O170 Zn4 124.8(5) . 1_455 ?
C78 C77 H77 119.7 . . ?
C78 C77 C76 120.6(7) . . ?
C76 C77 H77 119.7 . . ?
C77 C78 H78 120.4 . . ?
C77 C78 C73 119.3(7) . . ?
C73 C78 H78 120.4 . . ?
C13 C7 C6 120.5(6) . . ?
C13 C7 C8 121.5(6) . . ?
C8 C7 C6 117.8(6) . . ?
C160 C161 C165 120.4(7) . . ?
C162 C161 C165 120.4(6) . . ?
C162 C161 C160 119.2(7) . . ?
C122 C123 H123 121.2 . . ?
C124 C123 H123 121.2 . . ?
C124 C123 C122 117.6(7) . . ?
O84 C83 C80 114.3(6) . . ?
O85 C83 O84 128.2(6) . . ?
O85 C83 C80 117.5(7) . . ?
C25 C26 C27 119.3(6) . . ?
C25 C26 C29 122.4(6) . . ?
C29 C26 C27 118.2(6) . . ?
C26 C25 H25 119.5 . . ?
C24 C25 C26 120.9(7) . . ?
C24 C25 H25 119.5 . . ?
C79 C76 C77 121.8(7) . . ?
C79 C76 C75 119.0(7) . . ?
C75 C76 C77 119.2(6) . . ?
C146 C147 H147 119.1 . . ?
C146 C147 C141 121.7(7) . . ?
C141 C147 H147 119.1 . . ?
C7 C6 C10 117.9(6) . . ?
C5 C6 C7 121.8(6) . . ?
C5 C6 C10 120.2(6) . . ?
C161 C165 H165 119.8 . . ?
C166 C165 C161 120.4(7) . . ?
C166 C165 H165 119.8 . . ?
C7 C13 H13 120.1 . . ?
C7 C13 C12 119.8(7) . . ?
C12 C13 H13 120.1 . . ?
O3 C2 C4 116.3(6) . . ?
O1 C2 O3 127.7(6) . . ?
O1 C2 C4 116.0(6) . . ?
O151 C152 H152 117.0 . . ?
N153 C152 O151 126.0(7) . . ?
N153 C152 H152 117.0 . . ?
C131 C130 C132 120.0(7) . . ?
C131 C130 C129 117.4(6) . . ?
C129 C130 C132 122.5(7) . . ?
C28 C23 C24 118.5(6) . . ?
C28 C23 C21 121.0(6) . . ?
C24 C23 C21 120.5(6) . . ?
O34 C33 O36 127.7(6) . . ?
O34 C33 C30 115.6(6) . . ?
O36 C33 C30 116.7(6) . . ?
C28 C27 C26 117.0(6) . . ?
C32 C27 C26 117.2(6) . . ?
C32 C27 C28 125.7(7) . . ?
C26 C29 H29 119.4 . . ?
C30 C29 C26 121.3(7) . . ?
C30 C29 H29 119.4 . . ?
C23 C28 C27 123.4(7) . . ?
C23 C28 H28 118.3 . . ?
C27 C28 H28 118.3 . . ?
C140 C139 H139 119.8 . . ?
C140 C139 C138 120.5(6) . . ?
C138 C139 H139 119.8 . . ?
C130 C131 H131 118.6 . . ?
C130 C131 C125 122.8(7) . . ?
C125 C131 H131 118.6 . . ?
C123 C122 C120 116.6(6) . . ?
C127 C122 C123 122.2(6) . . ?
C127 C122 C120 121.1(7) . . ?
C25 C24 C23 120.9(6) . . ?
C25 C24 H24 119.5 . . ?
C23 C24 H24 119.5 . . ?
C124 C125 C131 123.1(7) . . ?
C124 C125 C126 120.5(6) . . ?
C126 C125 C131 116.3(6) . . ?
C78 C73 C71 118.7(6) . . ?
C74 C73 C78 121.2(6) . . ?
C74 C73 C71 120.1(7) . . ?
N37 C42 H42 118.3 . . ?
N37 C42 C41 123.4(7) . . ?
C41 C42 H42 118.3 . . ?
C165 C166 H166 120.1 . . ?
C165 C166 C167 119.9(7) . . ?
C167 C166 H166 120.1 . . ?
C6 C5 H5 120.9 . . ?
C4 C5 C6 118.1(7) . . ?
C4 C5 H5 120.9 . . ?
C38 C39 H39 119.9 . . ?
C40 C39 H39 119.9 . . ?
C40 C39 C38 120.3(7) . . ?
C27 C32 H32 117.9 . . ?
C31 C32 C27 124.3(7) . . ?
C31 C32 H32 117.9 . . ?
C161 C160 H160 119.5 . . ?
C161 C160 C159 120.9(7) . . ?
C159 C160 H160 119.5 . . ?
O135 C136 O137 128.6(6) . . ?
O135 C136 C138 118.0(6) . . ?
O137 C136 C138 113.4(6) . . ?
C7 C8 H8 120.3 . . ?
C9 C8 C7 119.5(7) . . ?
C9 C8 H8 120.3 . . ?
C32 C31 H31 120.5 . . ?
C32 C31 C30 119.0(7) . . ?
C30 C31 H31 120.5 . . ?
C42 C41 H41 120.0 . . ?
C42 C41 C40 120.0(7) . . ?
C40 C41 H41 120.0 . . ?
C5 C4 C2 119.2(6) . . ?
C5 C4 C9 121.4(6) . . ?
C9 C4 C2 119.4(6) . . ?
C139 C140 H140 119.9 . . ?
C139 C140 C141 120.2(7) . . ?
C141 C140 H140 119.9 . . ?
C161 C162 C168 119.1(7) . . ?
C161 C162 C163 120.6(6) . . ?
C168 C162 C163 120.2(7) . . ?
C76 C79 H79 119.3 . . ?
C80 C79 C76 121.3(7) . . ?
C80 C79 H79 119.3 . . ?
C76 C75 C74 119.6(7) . . ?
C76 C75 C82 117.7(6) . . ?
C82 C75 C74 122.6(7) . . ?
C8 C9 C4 121.1(6) . . ?
C8 C9 H9 119.4 . . ?
C4 C9 H9 119.4 . . ?
C147 C146 C148 121.5(7) . . ?
C147 C146 C145 120.6(6) . . ?
C145 C146 C148 117.7(7) . . ?
O172 C173 N174 126.8(7) . . ?
O172 C173 H173 116.6 . . ?
N174 C173 H173 116.6 . . ?
O134 C132 O133 122.9(6) . . ?
O134 C132 C130 119.2(7) . . ?
O133 C132 C130 117.9(7) . . ?
C6 C10 H10 120.5 . . ?
C11 C10 C6 118.9(7) . . ?
C11 C10 H10 120.5 . . ?
C29 C30 C33 121.1(6) . . ?
C29 C30 C31 119.9(6) . . ?
C31 C30 C33 118.9(6) . . ?
C123 C124 C125 122.4(7) . . ?
C123 C124 H124 118.8 . . ?
C125 C124 H124 118.8 . . ?
N37 C38 C39 122.4(7) . . ?
N37 C38 H38 118.8 . . ?
C39 C38 H38 118.8 . . ?
C139 C138 C136 118.6(6) . . ?
C143 C138 C139 120.1(6) . . ?
C143 C138 C136 121.3(7) . . ?
C160 C159 C164 119.1(6) . . ?
C160 C159 C157 121.1(7) . . ?
C164 C159 C157 119.8(6) . . ?
O149 C148 C146 116.8(7) . . ?
O150 C148 O149 124.2(6) . . ?
O150 C148 C146 119.0(7) . . ?
O70 C71 O72 124.1(6) . . ?
O70 C71 C73 118.3(6) . . ?
O72 C71 C73 117.6(7) . . ?
O20 C21 O22 126.5(6) . . ?
O20 C21 C23 117.5(6) . . ?
O22 C21 C23 115.9(6) . . ?
C73 C74 C75 120.1(7) . . ?
C73 C74 H74 120.0 . . ?
C75 C74 H74 120.0 . . ?
C129 C128 C126 119.5(7) . . ?
C13 C12 C11 120.6(6) . . ?
C13 C12 C17 119.1(6) . . ?
C11 C12 C17 120.2(6) . . ?
C166 C167 C169 119.1(7) . . ?
C168 C167 C166 119.4(6) . . ?
C168 C167 C169 121.6(7) . . ?
C9G N8G C10G 119.9(9) . . ?
C7G N8G C10G 118.7(8) . . ?
C7G N8G C9G 121.2(9) . . ?
C79 C80 C83 120.2(7) . . ?
C79 C80 C81 120.9(6) . . ?
C81 C80 C83 118.8(6) . . ?
C146 C145 H145 120.6 . . ?
C144 C145 C146 118.9(7) . . ?
C144 C145 H145 120.6 . . ?
C140 C141 C147 122.1(7) . . ?
C140 C141 C142 121.0(6) . . ?
C142 C141 C147 116.6(7) . . ?
C159 C164 H164 120.4 . . ?
C163 C164 C159 119.3(7) . . ?
C163 C164 H164 120.4 . . ?
N153 C155 H15A 109.5 . . ?
N153 C155 H15B 109.5 . . ?
N153 C155 H15C 109.5 . . ?
H15A C155 H15B 109.5 . . ?
H15A C155 H15C 109.5 . . ?
H15B C155 H15C 109.5 . . ?
C122 C127 H127 114(4) . . ?
C122 C127 C126 121.9(7) . . ?
C126 C127 H127 120(4) . . ?
O171 C169 C167 118.3(7) . . ?
O170 C169 O171 125.7(6) . . ?
O170 C169 C167 115.9(7) . . ?
C39 C40 C41 115.9(7) . . ?
C39 C40 C43 119.9(7) . . ?
C41 C40 C43 122.9(7) . . ?
C130 C129 H129 118.8 . . ?
C128 C129 C130 122.5(7) . . ?
C128 C129 H129 118.8 . . ?
C128 C126 C125 121.3(6) . . ?
C128 C126 C127 123.2(7) . . ?
C127 C126 C125 115.3(6) . . ?
C162 C168 H168 119.6 . . ?
C167 C168 C162 120.8(7) . . ?
C167 C168 H168 119.6 . . ?
C10 C11 C12 122.0(7) . . ?
C10 C11 H11 119.0 . . ?
C12 C11 H11 119.0 . . ?
C144 C142 C141 120.1(6) . . ?
C144 C142 C143 123.3(7) . . ?
C143 C142 C141 116.5(7) . . ?
O156 C157 O158 128.8(7) . . ?
O156 C157 C159 117.1(6) . . ?
O158 C157 C159 114.0(7) . . ?
O44 C43 C40 123.1(7) . . ?
O44 C43 N45 122.5(8) . . ?
N45 C43 C40 114.1(7) . . ?
O18 C17 O19 125.8(7) . . ?
O18 C17 C12 117.6(7) . . ?
O19 C17 C12 116.5(7) . . ?
C145 C144 C142 121.9(7) . . ?
C145 C144 H144 119.1 . . ?
C142 C144 H144 119.1 . . ?
O121 C120 O119 126.1(6) . . ?
O121 C120 C122 117.2(6) . . ?
O119 C120 C122 116.7(6) . . ?
N153 C154 H15D 109.5 . . ?
N153 C154 H15E 109.5 . . ?
N153 C154 H15F 109.5 . . ?
H15D C154 H15E 109.5 . . ?
H15D C154 H15F 109.5 . . ?
H15E C154 H15F 109.5 . . ?
N174 C176 H17A 109.5 . . ?
N174 C176 H17B 109.5 . . ?
N174 C176 H17C 109.5 . . ?
H17A C176 H17B 109.5 . . ?
H17A C176 H17C 109.5 . . ?
H17B C176 H17C 109.5 . . ?
C115 C114 H114 121.5 . . ?
C113 C114 H114 121.5 . . ?
C113 C114 C115 117.1(9) . . ?
C80 C81 H81 120.5 . . ?
C82 C81 C80 118.9(7) . . ?
C82 C81 H81 120.5 . . ?
C5G N3G C4G 119.3(10) . . ?
C2G N3G C5G 122.5(9) . . ?
C2G N3G C4G 118.1(10) . . ?
C138 C143 C142 121.6(7) . . ?
C138 C143 H143 119.2 . . ?
C142 C143 H143 119.2 . . ?
C75 C82 H82 119.0 . . ?
C81 C82 C75 121.9(7) . . ?
C81 C82 H82 119.0 . . ?
N174 C175 H17D 109.5 . . ?
N174 C175 H17E 109.5 . . ?
N174 C175 H17F 109.5 . . ?
H17D C175 H17E 109.5 . . ?
H17D C175 H17F 109.5 . . ?
H17E C175 H17F 109.5 . . ?
C115 N116 Zn1 125.2(7) . 2_755 ?
C115 N116 C117 112.3(9) . . ?
C117 N116 Zn1 121.6(6) . 2_755 ?
C114 C115 H115 115.1 . . ?
N116 C115 C114 129.9(9) . . ?
N116 C115 H115 115.1 . . ?
C03R N12G C14G 119.7(10) . . ?
C03R N12G C13G 123.3(10) . . ?
C13G N12G C14G 116.6(9) . . ?
C162 C163 H163 119.6 . . ?
C164 C163 C162 120.8(7) . . ?
C164 C163 H163 119.6 . . ?
C69 C64 C62 119.3(9) . . ?
C69 C64 C65 117.2(9) . . ?
C65 C64 C62 123.5(9) . . ?
O11G C03R H03R 117.1 . . ?
N12G C03R O11G 125.8(10) . . ?
N12G C03R H03R 117.1 . . ?
N116 C117 H117 119.0 . . ?
N116 C117 C118 121.9(8) . . ?
C118 C117 H117 119.0 . . ?
N3G C5G H5GA 109.5 . . ?
N3G C5G H5GB 109.5 . . ?
N3G C5G H5GC 109.5 . . ?
H5GA C5G H5GB 109.5 . . ?
H5GA C5G H5GC 109.5 . . ?
H5GB C5G H5GC 109.5 . . ?
O63 C62 C64 123.9(12) . . ?
O63 C62 N61 121.9(10) . . ?
N61 C62 C64 114.1(10) . . ?
N86 C87 H87 107(5) . . ?
C88 C87 N86 120.9(9) . . ?
C88 C87 H87 107(5) . . ?
C43 N45 H45 118.2 . . ?
C43 N45 C46 123.6(8) . . ?
C46 N45 H45 118.2 . . ?
N8G C10G H10D 109.5 . . ?
N8G C10G H10E 109.5 . . ?
N8G C10G H10F 109.5 . . ?
H10D C10G H10E 109.5 . . ?
H10D C10G H10F 109.5 . . ?
H10E C10G H10F 109.5 . . ?
N67 C66 H66 117.4 . . ?
N67 C66 C65 125.2(8) . . ?
C65 C66 H66 117.4 . . ?
N8G C9G H9GA 109.5 . . ?
N8G C9G H9GB 109.5 . . ?
N8G C9G H9GC 109.5 . . ?
H9GA C9G H9GB 109.5 . . ?
H9GA C9G H9GC 109.5 . . ?
H9GB C9G H9GC 109.5 . . ?
C55 C52 C54 113.8(10) . . ?
C55 C52 C53 109.9(9) . . ?
C50 C52 C55 101.5(9) . . ?
C50 C52 C54 119.5(11) . . ?
C50 C52 C53 109.6(9) . . ?
C54 C52 C53 102.5(12) . . ?
C64 C69 H69 121.1 . . ?
C68 C69 C64 117.9(8) . . ?
C68 C69 H69 121.1 . . ?
C111 N110 H110 119.3 . . ?
C111 N110 C103 121.3(10) . . ?
C103 N110 H110 119.3 . . ?
C62 N61 H61 116.3 . . ?
C59 N61 C62 127.4(9) . . ?
C59 N61 H61 116.3 . . ?
O112 C111 N110 125.9(10) . . ?
O112 C111 C113 116.9(9) . . ?
N110 C111 C113 117.2(9) . . ?
N8G C7G H7G 117.0 . . ?
O6G C7G N8G 126.0(11) . . ?
O6G C7G H7G 117.0 . . ?
N67 C68 C69 128.0(9) . . ?
N67 C68 H68 116.0 . . ?
C69 C68 H68 116.0 . . ?
N12G C14G H14A 109.5 . . ?
N12G C14G H14B 109.5 . . ?
N12G C14G H14C 109.5 . . ?
H14A C14G H14B 109.5 . . ?
H14A C14G H14C 109.5 . . ?
H14B C14G H14C 109.5 . . ?
C55 C60 H60 120.9 . . ?
C59 C60 H60 120.9 . . ?
C59 C60 C55 118.2(11) . . ?
C114 C113 C111 120.7(9) . . ?
C118 C113 C114 117.7(9) . . ?
C118 C113 C111 121.6(9) . . ?
N3G C2G H2G 118.3 . . ?
O1G C2G N3G 123.3(11) . . ?
O1G C2G H2G 118.3 . . ?
C101 C102 H102 119.5 . . ?
C101 C102 C103 121.0(12) . . ?
C103 C102 H102 119.5 . . ?
C49 C48 H48 121.4 . . ?
C47 C48 H48 121.4 . . ?
C47 C48 C49 117.3(10) . . ?
C50 C51 H51 119.2 . . ?
C50 C51 C46 121.7(11) . . ?
C46 C51 H51 119.2 . . ?
N86 C91 H91 118.7 . . ?
N86 C91 C90 122.7(10) . . ?
C90 C91 H91 118.7 . . ?
C60 C55 C52 127.9(11) . . ?
C60 C55 C56 122.0(10) . . ?
C56 C55 C52 110.0(9) . . ?
C96 C97 C107 116.9(13) . . ?
C96 C97 C98 131.6(13) . . ?
C107 C97 C98 111.4(11) . . ?
C117 C118 H118 120.6 . . ?
C113 C118 C117 118.8(8) . . ?
C113 C118 H118 120.6 . . ?
C105 C106 C107 132.3(12) . . ?
C105 C106 C101 122.0(11) . . ?
C101 C106 C107 105.5(10) . . ?
C91 C90 H90 120.7 . . ?
C89 C90 C91 118.7(10) . . ?
C89 C90 H90 120.7 . . ?
C51 C50 C52 129.8(10) . . ?
C51 C50 C49 121.1(11) . . ?
C49 C50 C52 109.1(9) . . ?
C97 C96 H96 115.8 . . ?
C95 C96 C97 128.4(15) . . ?
C95 C96 H96 115.8 . . ?
C95 N94 H94 117.4 . . ?
C92 N94 H94 117.4 . . ?
C92 N94 C95 125.1(14) . . ?
C106 C105 H105 119.9 . . ?
C106 C105 C104 120.2(12) . . ?
C104 C105 H105 119.9 . . ?
C56 C57 H57 120.7 . . ?
C56 C57 C58 118.6(11) . . ?
C58 C57 H57 120.7 . . ?
C52 C54 H54A 109.5 . . ?
C52 C54 H54B 109.5 . . ?
C52 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
N3G C4G H4GA 109.5 . . ?
N3G C4G H4GB 109.5 . . ?
N3G C4G H4GC 109.5 . . ?
H4GA C4G H4GB 109.5 . . ?
H4GA C4G H4GC 109.5 . . ?
H4GB C4G H4GC 109.5 . . ?
C105 C104 H104 120.5 . . ?
C105 C104 C103 119.0(12) . . ?
C103 C104 H104 120.5 . . ?
C50 C49 C48 119.6(10) . . ?
C50 C49 C56 114.2(10) . . ?
C56 C49 C48 126.1(10) . . ?
C87 C88 H88 120.4 . . ?
C87 C88 C89 119.3(10) . . ?
C89 C88 H88 120.4 . . ?
H10A C100 H10B 109.5 . . ?
H10A C100 H10C 109.5 . . ?
H10B C100 H10C 109.5 . . ?
C98 C100 H10A 109.5 . . ?
C98 C100 H10B 109.5 . . ?
C98 C100 H10C 109.5 . . ?
C60 C59 N61 123.9(11) . . ?
C58 C59 N61 117.8(10) . . ?
C58 C59 C60 118.0(10) . . ?
C51 C46 N45 126.4(10) . . ?
C51 C46 C47 118.6(10) . . ?
C47 C46 N45 114.4(10) . . ?
C64 C65 H65 121.2 . . ?
C66 C65 C64 117.7(8) . . ?
C66 C65 H65 121.2 . . ?
C97 C107 C106 109.3(11) . . ?
C97 C107 C108 122.5(12) . . ?
C108 C107 C106 127.9(12) . . ?
C96 C95 N94 130.7(14) . . ?
C96 C95 C109 116.5(12) . . ?
C109 C95 N94 112.8(11) . . ?
C102 C101 C106 117.3(12) . . ?
C102 C101 C98 132.0(12) . . ?
C106 C101 C98 110.5(10) . . ?
C57 C56 C55 117.9(10) . . ?
C57 C56 C49 137.0(11) . . ?
C49 C56 C55 105.1(9) . . ?
N110 C103 C102 125.9(11) . . ?
N110 C103 C104 114.0(11) . . ?
C102 C103 C104 120.0(11) . . ?
C48 C47 C46 121.3(10) . . ?
C48 C47 H47 119.3 . . ?
C46 C47 H47 119.3 . . ?
N12G C13G H13A 109.5 . . ?
N12G C13G H13B 109.5 . . ?
N12G C13G H13C 109.5 . . ?
H13A C13G H13B 109.5 . . ?
H13A C13G H13C 109.5 . . ?
H13B C13G H13C 109.5 . . ?
C107 C108 H108 122.7 . . ?
C109 C108 C107 114.7(13) . . ?
C109 C108 H108 122.7 . . ?
C100 C98 C97 109.8(11) . . ?
C100 C98 C101 107.9(11) . . ?
C100 C98 C99 116.9(13) . . ?
C101 C98 C97 103.0(11) . . ?
C101 C98 C99 107.3(12) . . ?
C99 C98 C97 110.9(10) . . ?
C95 C109 H109 119.6 . . ?
C108 C109 C95 120.7(12) . . ?
C108 C109 H109 119.6 . . ?
C57 C58 H58 117.4 . . ?
C59 C58 C57 125.2(11) . . ?
C59 C58 H58 117.4 . . ?
N94 C92 C89 119.6(14) . . ?
O93 C92 N94 125.4(13) . . ?
O93 C92 C89 115.0(14) . . ?
C90 C89 C88 119.8(11) . . ?
C90 C89 C92 119.7(10) . . ?
C88 C89 C92 119.6(11) . . ?
C98 C99 H99A 109.5 . . ?
C98 C99 H99B 109.5 . . ?
C98 C99 H99C 109.5 . . ?
H99A C99 H99B 109.5 . . ?
H99A C99 H99C 109.5 . . ?
H99B C99 H99C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Zn1 O20 C21 O22 -0.3(9) . . . . ?
Zn1 O20 C21 C23 174.9(4) . . . . ?
Zn1 O18 C17 O19 9.3(9) 2_745 . . . ?
Zn1 O18 C17 C12 -174.4(4) 2_745 . . . ?
Zn1 O22 C21 O20 1.2(10) 2_745 . . . ?
Zn1 O22 C21 C23 -174.1(4) 2_745 . . . ?
Zn1 O19 C17 O18 -5.9(9) . . . . ?
Zn1 O19 C17 C12 177.8(4) . . . . ?
Zn1 N116 C115 C114 172.8(9) 2_755 . . . ?
Zn1 N116 C117 C118 -175.7(8) 2_755 . . . ?
Zn6 O121 C120 O119 10.4(10) 1_655 . . . ?
Zn6 O121 C120 C122 -169.2(4) 1_655 . . . ?
Zn6 O149 C148 O150 2.2(11) 1_565 . . . ?
Zn6 O149 C148 C146 -174.2(5) 1_565 . . . ?
Zn6 O84 C83 O85 7.2(10) 1_655 . . . ?
Zn6 O84 C83 C80 -173.2(4) 1_655 . . . ?
Zn6 O172 C173 N174 169.9(6) . . . . ?
Zn6 O171 C169 O170 5.5(10) . . . . ?
Zn6 O171 C169 C167 -178.1(4) . . . . ?
Zn5 O134 C132 O133 -8.5(10) . . . . ?
Zn5 O134 C132 C130 172.2(5) . . . . ?
Zn5 O151 C152 N153 -171.2(5) . . . . ?
Zn5 O135 C136 O137 -5.4(11) . . . . ?
Zn5 O135 C136 C138 175.9(4) . . . . ?
Zn5 O156 C157 O158 -8.0(11) . . . . ?
Zn5 O156 C157 C159 168.0(4) . . . . ?
Zn5 O72 C71 O70 -14.6(9) 1_545 . . . ?
Zn5 O72 C71 C73 166.4(4) 1_545 . . . ?
Zn4 O85 C83 O84 5.3(10) . . . . ?
Zn4 O85 C83 C80 -174.3(4) . . . . ?
Zn4 O119 C120 O121 2.1(10) . . . . ?
Zn4 O119 C120 C122 -178.3(4) . . . . ?
Zn4 O150 C148 O149 9.6(12) 1_465 . . . ?
Zn4 O150 C148 C146 -174.2(5) 1_465 . . . ?
Zn4 N86 C87 C88 163.6(10) . . . . ?
Zn4 N86 C91 C90 -169.8(9) . . . . ?
Zn4 O170 C169 O171 4.3(10) 1_455 . . . ?
Zn4 O170 C169 C167 -172.1(4) 1_455 . . . ?
Zn2 O34 C33 O36 1.7(11) 2_655 . . . ?
Zn2 O34 C33 C30 179.4(4) 2_655 . . . ?
Zn2 O36 C33 O34 -2.3(9) . . . . ?
Zn2 O36 C33 C30 179.9(4) . . . . ?
Zn2 O3 C2 O1 -3.3(10) 1_545 . . . ?
Zn2 O3 C2 C4 174.9(4) 1_545 . . . ?
Zn2 O1 C2 O3 -0.1(10) 2_645 . . . ?
Zn2 O1 C2 C4 -178.3(4) 2_645 . . . ?
Zn2 N37 C42 C41 177.9(6) . . . . ?
Zn2 N37 C38 C39 -178.3(6) . . . . ?
Zn3 O137 C136 O135 -8.1(10) 1_565 . . . ?
Zn3 O137 C136 C138 170.6(4) 1_565 . . . ?
Zn3 O133 C132 O134 -4.2(10) 1_565 . . . ?
Zn3 O133 C132 C130 175.1(4) 1_565 . . . ?
Zn3 O70 C71 O72 -1.7(10) . . . . ?
Zn3 O70 C71 C73 177.3(4) . . . . ?
Zn3 O158 C157 O156 -6.8(11) 1_565 . . . ?
Zn3 O158 C157 C159 177.1(4) 1_565 . . . ?
Zn3 N67 C66 C65 159.2(9) . . . . ?
Zn3 N67 C68 C69 -165.9(9) . . . . ?
O34 C33 C30 C29 -155.0(6) . . . . ?
O34 C33 C30 C31 28.5(9) . . . . ?
O36 C33 C30 C29 23.1(9) . . . . ?
O36 C33 C30 C31 -153.5(6) . . . . ?
O3 C2 C4 C5 -158.8(6) . . . . ?
O3 C2 C4 C9 22.2(9) . . . . ?
O84 C83 C80 C79 -4.0(9) . . . . ?
O84 C83 C80 C81 177.7(6) . . . . ?
O1 C2 C4 C5 19.6(9) . . . . ?
O1 C2 C4 C9 -159.4(6) . . . . ?
O135 C136 C138 C139 -9.0(9) . . . . ?
O135 C136 C138 C143 171.9(7) . . . . ?
O85 C83 C80 C79 175.7(6) . . . . ?
O85 C83 C80 C81 -2.6(9) . . . . ?
O137 C136 C138 C139 172.1(6) . . . . ?
O137 C136 C138 C143 -7.0(10) . . . . ?
N37 C42 C41 C40 1.0(12) . . . . ?
N67 C66 C65 C64 3.2(17) . . . . ?
N86 C87 C88 C89 7.4(19) . . . . ?
N86 C91 C90 C89 7(2) . . . . ?
C77 C78 C73 C71 -179.1(6) . . . . ?
C77 C78 C73 C74 -1.1(10) . . . . ?
C77 C76 C79 C80 178.0(6) . . . . ?
C77 C76 C75 C74 2.0(10) . . . . ?
C77 C76 C75 C82 179.2(6) . . . . ?
C78 C77 C76 C79 178.5(6) . . . . ?
C78 C77 C76 C75 -2.1(10) . . . . ?
C78 C73 C71 O70 -179.7(6) . . . . ?
C78 C73 C71 O72 -0.5(9) . . . . ?
C78 C73 C74 C75 1.0(10) . . . . ?
C7 C6 C5 C4 4.6(10) . . . . ?
C7 C6 C10 C11 -2.9(9) . . . . ?
C7 C13 C12 C11 0.5(10) . . . . ?
C7 C13 C12 C17 178.5(6) . . . . ?
C7 C8 C9 C4 -1.2(10) . . . . ?
C161 C165 C166 C167 0.1(10) . . . . ?
C161 C160 C159 C164 1.8(10) . . . . ?
C161 C160 C159 C157 -177.1(6) . . . . ?
C161 C162 C168 C167 0.9(10) . . . . ?
C161 C162 C163 C164 -2.5(10) . . . . ?
C123 C122 C127 C126 -0.4(11) . . . . ?
C123 C122 C120 O121 -2.1(9) . . . . ?
C123 C122 C120 O119 178.3(6) . . . . ?
C83 C80 C81 C82 -179.7(6) . . . . ?
C26 C25 C24 C23 0.4(10) . . . . ?
C26 C27 C28 C23 -3.4(10) . . . . ?
C26 C27 C32 C31 4.7(10) . . . . ?
C26 C29 C30 C33 -178.7(6) . . . . ?
C26 C29 C30 C31 -2.2(10) . . . . ?
C25 C26 C27 C28 2.6(9) . . . . ?
C25 C26 C27 C32 179.4(6) . . . . ?
C25 C26 C29 C30 179.4(6) . . . . ?
C76 C77 C78 C73 1.7(10) . . . . ?
C76 C79 C80 C83 -177.1(6) . . . . ?
C76 C79 C80 C81 1.2(10) . . . . ?
C76 C75 C74 C73 -1.4(10) . . . . ?
C76 C75 C82 C81 4.5(10) . . . . ?
C147 C146 C148 O149 5.7(11) . . . . ?
C147 C146 C148 O150 -170.8(7) . . . . ?
C147 C146 C145 C144 1.9(11) . . . . ?
C147 C141 C142 C144 4.8(10) . . . . ?
C147 C141 C142 C143 -178.2(7) . . . . ?
C6 C7 C13 C12 -5.0(9) . . . . ?
C6 C7 C8 C9 0.9(9) . . . . ?
C6 C5 C4 C2 176.2(6) . . . . ?
C6 C5 C4 C9 -4.8(10) . . . . ?
C6 C10 C11 C12 -1.5(10) . . . . ?
C165 C161 C160 C159 178.9(6) . . . . ?
C165 C161 C162 C168 -2.2(10) . . . . ?
C165 C161 C162 C163 -178.6(6) . . . . ?
C165 C166 C167 C169 178.2(6) . . . . ?
C165 C166 C167 C168 -1.4(10) . . . . ?
C13 C7 C6 C5 -177.6(6) . . . . ?
C13 C7 C6 C10 6.1(9) . . . . ?
C13 C7 C8 C9 175.8(6) . . . . ?
C13 C12 C11 C10 2.8(10) . . . . ?
C13 C12 C17 O18 -18.9(9) . . . . ?
C13 C12 C17 O19 157.7(6) . . . . ?
C2 C4 C9 C8 -177.8(6) . . . . ?
C130 C131 C125 C124 177.3(7) . . . . ?
C130 C131 C125 C126 0.6(10) . . . . ?
O44 C43 N45 C46 -10.1(17) . . . . ?
C27 C26 C25 C24 -1.2(10) . . . . ?
C27 C26 C29 C30 4.2(10) . . . . ?
C27 C32 C31 C30 -2.6(10) . . . . ?
C29 C26 C25 C24 -176.3(6) . . . . ?
C29 C26 C27 C28 177.9(6) . . . . ?
C29 C26 C27 C32 -5.3(9) . . . . ?
C28 C23 C24 C25 -1.1(10) . . . . ?
C28 C23 C21 O20 -21.4(9) . . . . ?
C28 C23 C21 O22 154.2(6) . . . . ?
C28 C27 C32 C31 -178.8(7) . . . . ?
C139 C140 C141 C147 177.9(6) . . . . ?
C139 C140 C141 C142 4.3(11) . . . . ?
C139 C138 C143 C142 -2.0(12) . . . . ?
C131 C130 C132 O134 5.7(10) . . . . ?
C131 C130 C132 O133 -173.7(6) . . . . ?
C131 C130 C129 C128 -1.0(10) . . . . ?
C131 C125 C124 C123 -179.2(6) . . . . ?
C131 C125 C126 C128 -3.5(10) . . . . ?
C131 C125 C126 C127 179.5(6) . . . . ?
C122 C123 C124 C125 0.9(11) . . . . ?
C122 C127 C126 C125 -1.4(10) . . . . ?
C122 C127 C126 C128 -178.3(7) . . . . ?
C24 C23 C28 C27 2.7(10) . . . . ?
C24 C23 C21 O20 159.5(6) . . . . ?
C24 C23 C21 O22 -24.8(9) . . . . ?
C42 N37 C38 C39 -2.1(11) . . . . ?
C42 C41 C40 C39 -3.5(11) . . . . ?
C42 C41 C40 C43 -170.4(8) . . . . ?
C166 C167 C169 O171 8.3(9) . . . . ?
C166 C167 C169 O170 -175.0(6) . . . . ?
C166 C167 C168 C162 0.9(10) . . . . ?
C5 C6 C10 C11 -179.2(6) . . . . ?
C5 C4 C9 C8 3.3(10) . . . . ?
C39 C40 C43 O44 -5.5(15) . . . . ?
C39 C40 C43 N45 168.2(8) . . . . ?
C32 C27 C28 C23 -180.0(7) . . . . ?
C32 C31 C30 C33 177.8(6) . . . . ?
C32 C31 C30 C29 1.2(10) . . . . ?
C160 C161 C165 C166 -177.8(6) . . . . ?
C160 C161 C162 C168 177.4(6) . . . . ?
C160 C161 C162 C163 1.0(10) . . . . ?
C160 C159 C164 C163 -3.2(10) . . . . ?
C160 C159 C157 O156 -6.8(10) . . . . ?
C160 C159 C157 O158 169.8(6) . . . . ?
C136 C138 C143 C142 177.2(6) . . . . ?
C8 C7 C6 C5 -2.7(9) . . . . ?
C8 C7 C6 C10 -179.0(6) . . . . ?
C8 C7 C13 C12 -179.7(6) . . . . ?
C41 C40 C43 O44 160.9(9) . . . . ?
C41 C40 C43 N45 -25.4(13) . . . . ?
C140 C139 C138 C136 -177.4(6) . . . . ?
C140 C139 C138 C143 1.8(10) . . . . ?
C140 C141 C142 C144 178.7(7) . . . . ?
C140 C141 C142 C143 -4.3(10) . . . . ?
C162 C161 C165 C166 1.8(10) . . . . ?
C162 C161 C160 C159 -0.8(10) . . . . ?
C79 C76 C75 C74 -178.6(6) . . . . ?
C79 C76 C75 C82 -1.3(10) . . . . ?
C79 C80 C81 C82 2.0(10) . . . . ?
C75 C76 C79 C80 -1.5(10) . . . . ?
C146 C147 C141 C140 -176.6(7) . . . . ?
C146 C147 C141 C142 -2.8(11) . . . . ?
C146 C145 C144 C142 0.1(11) . . . . ?
C132 C130 C131 C125 178.2(6) . . . . ?
C132 C130 C129 C128 -177.6(7) . . . . ?
C10 C6 C5 C4 -179.2(6) . . . . ?
C124 C123 C122 C127 0.7(10) . . . . ?
C124 C123 C122 C120 178.9(6) . . . . ?
C124 C125 C126 C128 179.8(7) . . . . ?
C124 C125 C126 C127 2.8(10) . . . . ?
C38 N37 C42 C41 1.8(12) . . . . ?
C38 C39 C40 C41 3.2(11) . . . . ?
C38 C39 C40 C43 170.5(8) . . . . ?
C138 C139 C140 C141 -3.0(10) . . . . ?
C159 C164 C163 C162 3.5(10) . . . . ?
C148 C146 C145 C144 -174.0(7) . . . . ?
C71 C73 C74 C75 179.0(6) . . . . ?
C21 C23 C28 C27 -176.4(6) . . . . ?
C21 C23 C24 C25 178.0(6) . . . . ?
C74 C73 C71 O70 2.3(10) . . . . ?
C74 C73 C71 O72 -178.5(6) . . . . ?
C74 C75 C82 C81 -178.3(7) . . . . ?
C80 C81 C82 C75 -4.9(10) . . . . ?
C145 C146 C148 O149 -178.4(7) . . . . ?
C145 C146 C148 O150 5.1(11) . . . . ?
C141 C147 C146 C148 175.2(7) . . . . ?
C141 C147 C146 C145 -0.5(12) . . . . ?
C141 C142 C144 C145 -3.6(12) . . . . ?
C141 C142 C143 C138 3.2(11) . . . . ?
C164 C159 C157 O156 174.3(6) . . . . ?
C164 C159 C157 O158 -9.1(9) . . . . ?
O112 C111 C113 C114 -20.0(18) . . . . ?
O112 C111 C113 C118 161.8(11) . . . . ?
C155 N153 C152 O151 4.7(11) . . . . ?
C127 C122 C120 O121 176.2(7) . . . . ?
C127 C122 C120 O119 -3.5(10) . . . . ?
C169 C167 C168 C162 -178.7(6) . . . . ?
C40 C39 C38 N37 -0.5(12) . . . . ?
C40 C43 N45 C46 176.1(10) . . . . ?
C129 C130 C131 C125 1.5(10) . . . . ?
C129 C130 C132 O134 -177.7(6) . . . . ?
C129 C130 C132 O133 2.9(10) . . . . ?
C129 C128 C126 C125 4.1(11) . . . . ?
C129 C128 C126 C127 -179.2(7) . . . . ?
C126 C125 C124 C123 -2.7(11) . . . . ?
C126 C128 C129 C130 -1.8(11) . . . . ?
C168 C162 C163 C164 -178.8(6) . . . . ?
C168 C167 C169 O171 -172.1(6) . . . . ?
C168 C167 C169 O170 4.6(10) . . . . ?
C11 C12 C17 O18 159.1(6) . . . . ?
C11 C12 C17 O19 -24.2(9) . . . . ?
C157 C159 C164 C163 175.7(6) . . . . ?
C43 N45 C46 C51 -38.3(19) . . . . ?
C43 N45 C46 C47 150.6(11) . . . . ?
C17 C12 C11 C10 -175.2(6) . . . . ?
C144 C142 C143 C138 -179.9(7) . . . . ?
C120 C122 C127 C126 -178.5(6) . . . . ?
C154 N153 C152 O151 175.8(7) . . . . ?
C176 N174 C173 O172 -180.0(7) . . . . ?
C114 C113 C118 C117 4.9(17) . . . . ?
O63 C62 N61 C59 -10(2) . . . . ?
C143 C142 C144 C145 179.6(7) . . . . ?
C82 C75 C74 C73 -178.6(6) . . . . ?
C175 N174 C173 O172 -3.5(12) . . . . ?
N116 C117 C118 C113 -9.3(17) . . . . ?
C115 C114 C113 C111 175.5(10) . . . . ?
C115 C114 C113 C118 -6.2(17) . . . . ?
C115 N116 C117 C118 14.3(15) . . . . ?
C163 C162 C168 C167 177.3(6) . . . . ?
C64 C62 N61 C59 172.5(11) . . . . ?
C64 C69 C68 N67 9.9(18) . . . . ?
C117 N116 C115 C114 -17.6(18) . . . . ?
C5G N3G C2G O1G 172.6(10) . . . . ?
C62 C64 C69 C68 174.7(11) . . . . ?
C62 C64 C65 C66 179.6(12) . . . . ?
C62 N61 C59 C60 9(2) . . . . ?
C62 N61 C59 C58 -177.2(12) . . . . ?
C87 N86 C91 C90 -3.0(19) . . . . ?
C87 C88 C89 C90 -3(2) . . . . ?
C87 C88 C89 C92 -173.2(13) . . . . ?
N45 C46 C47 C48 179.8(11) . . . . ?
C10G N8G C7G O6G -176.8(10) . . . . ?
C66 N67 C68 C69 -8.1(17) . . . . ?
C9G N8G C7G O6G -1.2(16) . . . . ?
C52 C55 C56 C57 -179.1(11) . . . . ?
C52 C55 C56 C49 -0.6(13) . . . . ?
C52 C50 C49 C48 179.4(10) . . . . ?
C52 C50 C49 C56 2.7(15) . . . . ?
C69 C64 C62 O63 32(2) . . . . ?
C69 C64 C62 N61 -151.2(11) . . . . ?
C69 C64 C65 C66 -1.4(15) . . . . ?
N110 C111 C113 C114 162.3(12) . . . . ?
N110 C111 C113 C118 -15.9(18) . . . . ?
N61 C59 C58 C57 -175.5(11) . . . . ?
C111 N110 C103 C102 -30(2) . . . . ?
C111 N110 C103 C104 154.3(12) . . . . ?
C111 C113 C118 C117 -176.9(11) . . . . ?
C68 N67 C66 C65 1.1(16) . . . . ?
C14G N12G C03R O11G 173.1(12) . . . . ?
C60 C55 C56 C57 2.7(18) . . . . ?
C60 C55 C56 C49 -178.8(11) . . . . ?
C60 C59 C58 C57 -1.6(18) . . . . ?
C113 C114 C115 N116 14.3(19) . . . . ?
C102 C101 C98 C97 176.6(14) . . . . ?
C102 C101 C98 C100 60.5(19) . . . . ?
C102 C101 C98 C99 -66.3(19) . . . . ?
C48 C49 C56 C55 -177.8(11) . . . . ?
C48 C49 C56 C57 0(2) . . . . ?
C51 C50 C49 C48 -1.0(18) . . . . ?
C51 C50 C49 C56 -177.7(11) . . . . ?
C51 C46 C47 C48 8.0(18) . . . . ?
C91 N86 C87 C88 -4.1(19) . . . . ?
C91 C90 C89 C88 -3.3(19) . . . . ?
C91 C90 C89 C92 166.4(13) . . . . ?
C55 C52 C50 C51 177.7(13) . . . . ?
C55 C52 C50 C49 -2.7(13) . . . . ?
C55 C60 C59 N61 176.7(11) . . . . ?
C55 C60 C59 C58 3.3(17) . . . . ?
C97 C96 C95 N94 177.1(14) . . . . ?
C97 C96 C95 C109 -3(2) . . . . ?
C97 C107 C108 C109 6(2) . . . . ?
C106 C105 C104 C103 -7.3(19) . . . . ?
C106 C107 C108 C109 178.0(12) . . . . ?
C106 C101 C98 C97 1.0(14) . . . . ?
C106 C101 C98 C100 -115.1(13) . . . . ?
C106 C101 C98 C99 118.1(12) . . . . ?
C50 C52 C55 C60 180.0(12) . . . . ?
C50 C52 C55 C56 2.0(12) . . . . ?
C50 C51 C46 N45 -175.1(11) . . . . ?
C50 C51 C46 C47 -4.4(18) . . . . ?
C50 C49 C56 C55 -1.3(14) . . . . ?
C50 C49 C56 C57 176.8(14) . . . . ?
C96 C97 C107 C106 -176.8(12) . . . . ?
C96 C97 C107 C108 -3(2) . . . . ?
C96 C97 C98 C100 -66.3(19) . . . . ?
C96 C97 C98 C101 178.9(15) . . . . ?
C96 C97 C98 C99 64(2) . . . . ?
C96 C95 C109 C108 6(2) . . . . ?
N94 C95 C109 C108 -174.6(12) . . . . ?
N94 C92 C89 C90 -153.9(15) . . . . ?
N94 C92 C89 C88 16(2) . . . . ?
O93 C92 C89 C90 28(2) . . . . ?
O93 C92 C89 C88 -162.4(14) . . . . ?
C105 C106 C107 C97 179.8(15) . . . . ?
C105 C106 C107 C108 7(2) . . . . ?
C105 C106 C101 C102 1(2) . . . . ?
C105 C106 C101 C98 177.8(12) . . . . ?
C105 C104 C103 N110 -180.0(12) . . . . ?
C105 C104 C103 C102 4.0(19) . . . . ?
C54 C52 C55 C60 -50.3(19) . . . . ?
C54 C52 C55 C56 131.7(14) . . . . ?
C54 C52 C50 C51 51.7(19) . . . . ?
C54 C52 C50 C49 -128.7(13) . . . . ?
C53 C52 C55 C60 64.0(15) . . . . ?
C53 C52 C55 C56 -114.0(11) . . . . ?
C53 C52 C50 C51 -66.0(16) . . . . ?
C53 C52 C50 C49 113.5(11) . . . . ?
C4G N3G C2G O1G -4.5(14) . . . . ?
C49 C48 C47 C46 -7.9(17) . . . . ?
C59 C60 C55 C52 178.3(11) . . . . ?
C59 C60 C55 C56 -3.9(17) . . . . ?
C46 C51 C50 C52 -179.4(12) . . . . ?
C46 C51 C50 C49 1.1(19) . . . . ?
C65 C64 C62 O63 -149.1(13) . . . . ?
C65 C64 C62 N61 27.8(18) . . . . ?
C65 C64 C69 C68 -4.3(16) . . . . ?
C107 C97 C96 C95 2(2) . . . . ?
C107 C97 C98 C100 110.1(14) . . . . ?
C107 C97 C98 C101 -4.6(15) . . . . ?
C107 C97 C98 C99 -119.2(14) . . . . ?
C107 C106 C105 C104 178.8(13) . . . . ?
C107 C106 C101 C102 -174.0(12) . . . . ?
C107 C106 C101 C98 2.3(14) . . . . ?
C107 C108 C109 C95 -6.7(19) . . . . ?
C95 N94 C92 O93 -3(3) . . . . ?
C95 N94 C92 C89 179.3(12) . . . . ?
C101 C102 C103 N110 -173.3(13) . . . . ?
C101 C102 C103 C104 2(2) . . . . ?
C101 C106 C105 C104 5(2) . . . . ?
C101 C106 C107 C97 -5.4(15) . . . . ?
C101 C106 C107 C108 -178.4(13) . . . . ?
C56 C57 C58 C59 0.4(18) . . . . ?
C103 N110 C111 O112 -7(2) . . . . ?
C103 N110 C111 C113 170.6(11) . . . . ?
C103 C102 C101 C106 -5(2) . . . . ?
C103 C102 C101 C98 179.9(13) . . . . ?
C47 C48 C49 C50 4.4(17) . . . . ?
C47 C48 C49 C56 -179.3(12) . . . . ?
C13G N12G C03R O11G 0(2) . . . . ?
C98 C97 C96 C95 178.3(14) . . . . ?
C98 C97 C107 C106 6.2(15) . . . . ?
C98 C97 C107 C108 179.6(12) . . . . ?
C58 C57 C56 C55 -0.9(17) . . . . ?
C58 C57 C56 C49 -178.8(13) . . . . ?
C92 N94 C95 C96 5(3) . . . . ?
C92 N94 C95 C109 -174.8(15) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.068 -0.112 -0.515 4786.3 1360.2 ?
2 0.253 0.525 0.008 10.6 0.0 ?
3 0.747 0.475 0.992 10.6 0.0 ?

# end Validation Reply Form
_olex2_submission_special_instructions 'No special instructions were received'
# start Validation Reply Form
_vrf_PLAT029_pum310me2           
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.916 Why?  
RESPONSE: This is due to very low diffracting crystal at higher angles
;
_vrf_PLAT971_pum310me2           
;
PROBLEM: Check Calcd Resid. Dens.  0.98Ang From O172            5.19 eA-3  
RESPONSE: This might be associated to a weak absorbtion correction procedure thus satellites of residual electron density are observed around the metallic centres.
;
_vrf_PLAT973_pum310me2           
;
PROBLEM: Check Calcd Positive Resid. Density on       Zn6       2.61 eA-3  
RESPONSE: This might be associated to a weak absorbtion correction procedure thus satellites of residual electron density are observed around the metallic centres.
;
####################################################################### 
# 
# 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_PUM310CO
_database_code_depnum_ccdc_archive 'CCDC 2215001'
loop_
_audit_author_name
_audit_author_address
'Paolo Pio Mazzeo'
;University of Parma
Italy
;
_audit_update_record             
;
2022-10-24 deposited with the CCDC.	2023-02-28 downloaded from the CCDC.
;
_audit_creation_date             2022-10-24
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C64 H41 N5 O16 Zn3'
_chemical_formula_sum            'C64 H41 N5 O16 Zn3'
_chemical_formula_weight         1332.13
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0063 0.0031 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0112 0.0059 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.3195 1.4276 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   31.752(2)
_cell_length_b                   17.8208(5)
_cell_length_c                   19.1271(8)
_cell_angle_alpha                90
_cell_angle_beta                 105.392(6)
_cell_angle_gamma                90
_cell_volume                     10434.8(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7793
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.8970
_cell_measurement_theta_min      1.8490
_shelx_estimated_absorpt_T_max   0.986
_shelx_estimated_absorpt_T_min   0.959
_exptl_absorpt_coefficient_mu    0.699
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.32625
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    0.848
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2712
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1371
_diffrn_reflns_av_unetI/netI     0.0778
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            132861
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        24.835
_diffrn_reflns_theta_max         25.944
_diffrn_reflns_theta_min         1.727
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  φ      0.00 360.00   0.50    5.00   0.00   0.00   0.00    --   720
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  'Synchrotron source, Elettra XRD1'
_diffrn_measurement_method       ?
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.700
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10045
_reflns_number_total             21230
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         6.013
_refine_diff_density_min         -2.574
_refine_diff_density_rms         0.183
_refine_ls_extinction_coef       0.0011(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.467
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     633
_refine_ls_number_reflns         21230
_refine_ls_number_restraints     620
_refine_ls_R_factor_all          0.2076
_refine_ls_R_factor_gt           0.1563
_refine_ls_restrained_S_all      1.631
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4290
_refine_ls_wR_factor_ref         0.4615
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 C15-O24B
 1.269 with sigma of 0.02
 C32B-C31B
 1.604 with sigma of 0.02
 C31B-C29B
 1.604 with sigma of 0.02
 C28B-C37B
 1.532 with sigma of 0.02
 C28B-C29B
 1.39 with sigma of 0.02
 C37B-C32B
 1.39 with sigma of 0.02
 C29B-C32B
 2.385 with sigma of 0.02
 C29B-C28B
 1.39 with sigma of 0.02
 C32B-C37B
 1.39 with sigma of 0.02
 C41B-C39B
 1.568 with sigma of 0.02
 C39B-N38B
 1.32 with sigma of 0.02
 N38B-C34B
 1.562 with sigma of 0.02
 C39B-O40B
 1.32 with sigma of 0.02
 C37A-C28A
 1.352 with sigma of 0.02
 C32A-C31A
 1.605 with sigma of 0.02
 C31A-C29A
 1.605 with sigma of 0.02
 C32A-O47A
 2.576 with sigma of 0.02
 O47A-C29A
 2.576 with sigma of 0.02
 O24B-C30B
 2.786 with sigma of 0.04
 O24B-C25B
 2.7869 with sigma of 0.04
 N23B-O24B
 2.298 with sigma of 0.04
 O47B-C32B
 2.614 with sigma of 0.04
 C29B-O47B
 2.614 with sigma of 0.04
 C41B-O40B
 2.416 with sigma of 0.04
 C41B-N38B
 2.293 with sigma of 0.04
 C25A-C27A \\sim C25A-C26A
 with sigma of 0.02
 C28A-C27A \\sim C28A-C26A
 with sigma of 0.02
2. Restrained planarity
 C41B, C42B, C45B, C46B, N44B, C43B, C34B, N38B, C33B, C32B, C37B, C35B, C36B,
 C31B, O47B, C29B, C30B, C25B, C15, N23B, O24B, C26B, C27B, C28B
 with sigma of 0.1
 O47B, C31B, C29B, C28B, C36B, C37B
 with sigma of 0.1
 O47B, C31B, C29B, C28B, C36B, C37B, C32B, C33B, C35B, C27B, C26B, C25B, C30B
 with sigma of 0.1
 C34B, C41B, N38B, C42B, C35B, C33B, C43B, C45B, C46B, N44B
 with sigma of 0.01
 O40B, C39B, N38B, C41B
 with sigma of 0.1
 C34A, C35A, C36A, C32A, O47A, C31A, C37A, C19A, C18A, C20A, C21A, N16B, C17A
 with sigma of 0.1
 C32A, C31A, O47A, C29A, C28A, C37A, C36A, C35A, C34A, C33A, C30A, C27A, C25A
 with sigma of 0.1
 C41A, C39A, O40A, N38A
 with sigma of 0.1
3. Rigid bond restraints
 C17A, C18A, C19A, C20A, C21A, N16B, N23B, C15, O24B, C28B, C29B, C30B, C25B,
 C26B, C27B, C33B, C32B, C37B, C36B, C35B, C34B, O47B, C31B, N38B, C41B, C42B,
 C43B, C46B, C45B, N44B
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O40B, C39B, N38B
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 N38B, C34B, C39B, O40B
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C17B, C18B, C19B, C20B, C21B, N16A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C27B, C28B, C37B, C36B, C35B, C34B, N38B, C33B, C32B, C31B, C29B, O47B, C30B,
 C25B, C26B, N23B
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C43B, C42B, C41B, C45B, C46B, N44B
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
N38B \\sim C39B \\sim C34B \\sim O40B \\sim N44B \\sim C43B \\sim C42B \\sim
C41B \\sim C45B \\sim C46B \\sim C35B \\sim C36B \\sim C37B \\sim C32B \\sim
C33B \\sim C31B \\sim O47B \\sim C29B \\sim C28B \\sim C27B \\sim C26B \\sim
C25B \\sim C30B \\sim N23B \\sim C15 \\sim O24B \\sim C19A \\sim C18A \\sim
C20A \\sim C21A \\sim N16B \\sim C17A: within 1.7A with sigma of 0.04 and sigma
for terminal atoms of 0.08 within 1.7A
C49 \\sim C51: within 1.7A with sigma of 0.004 and sigma for terminal atoms of
0.008 within 1.7A
C67 \\sim C65: within 1.7A with sigma of 0.004 and sigma for terminal atoms of
0.008 within 1.7A
C34A \\sim C33A \\sim C32A \\sim C37A \\sim C36A \\sim C35A \\sim C28A \\sim
C29A \\sim C31A \\sim O47A \\sim C30A \\sim C27A \\sim C25A: within 1.7A with
sigma of 0.04 and sigma for terminal atoms of 0.08 within 1.7A
C17B \\sim C18B \\sim C19B \\sim C20B \\sim C21B \\sim N16A: within 1.7A with
sigma of 0.04 and sigma for terminal atoms of 0.08 within 1.7A
C46A \\sim C45A \\sim C42A \\sim C41A \\sim C43A \\sim N44A: within 1.7A with
sigma of 0.04 and sigma for terminal atoms of 0.08 within 1.7A
Uanis(C43B) \\sim Ueq, Uanis(C39B) \\sim Ueq, Uanis(N38B) \\sim Ueq,
Uanis(O40B) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(O80) \\sim Ueq, Uanis(C81) \\sim Ueq, Uanis(N82) \\sim Ueq, Uanis(C83)
\\sim Ueq, Uanis(C84) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms
of 0.2
Uanis(N23B) = Uanis(C15) = Uanis(O24B)
Uanis(N16B) = Uanis(N16A) = Uanis(C21A) = Uanis(C21B) = Uanis(C20B) =
Uanis(C20A) = Uanis(C19A) = Uanis(C19B) = Uanis(C17A) = Uanis(C18B) =
Uanis(C18A) = Uanis(C17B)
Uanis(C18B) = Uanis(C19B) = Uanis(C20B) = Uanis(C21B) = Uanis(N16A) =
Uanis(C17B)
Uanis(C34B) = Uanis(N38B) = Uanis(C39B)
Uanis(N44B) = Uanis(C46B) = Uanis(C45B) = Uanis(C41B) = Uanis(C42B) =
Uanis(C43B)
Uanis(O15) = Uanis(O3)
Uanis(C84) = Uanis(N82) = Uanis(C83) = Uanis(C81) = Uanis(O80)
Uanis(O48) = Uanis(C49) = Uanis(C51) = Uanis(C52) = Uanis(C53) = Uanis(C56) =
Uanis(C54) = Uanis(C55) = Uanis(C57) = Uanis(C58) = Uanis(C59) = Uanis(C60) =
Uanis(C61) = Uanis(O62) = Uanis(O63)
Uanis(C26A) = Uanis(C25A) = Uanis(C30A) = Uanis(C29A) = Uanis(C28A) =
Uanis(C27A)
Uanis(O24B) = Uanis(O24A)
Uanis(O3) = Uanis(O15) = Uanis(O1) = Uanis(O16) = Uanis(C13) = Uanis(C11) =
Uanis(C4) = Uanis(C12) = Uanis(C2) = Uanis(C7) = Uanis(C9) = Uanis(C14) =
Uanis(C8) = Uanis(C6) = Uanis(C5) = Uanis(C10)
5. Others
 Fixed Sof: C21A(0.5) H21A(0.5) N16B(0.5) C17A(0.5) H17A(0.5) C18A(0.5)
 H18A(0.5) C19A(0.5) C20A(0.5) H20A(0.5) N23B(0.5) H23B(0.5) O24B(0.5)
 C28B(0.5) C29B(0.5) C30B(0.5) H30B(0.5) C25B(0.5) C26B(0.5) H26B(0.5)
 C27B(0.5) H27B(0.5) C33B(0.5) H33B(0.5) C32B(0.5) C37B(0.5) C36B(0.5)
 H36B(0.5) C35B(0.5) H35B(0.5) C34B(0.5) O47B(0.5) C31B(0.5) N38B(0.5)
 H38B(0.5) C41B(0.5) C42B(0.5) H42B(0.5) C43B(0.5) H43B(0.5) N44B(0.5)
 C46B(0.5) H46B(0.5) C45B(0.5) H45B(0.5) C39B(0.5) O40B(0.5) C19B(0.5)
 C20B(0.5) H20B(0.5) C21B(0.5) H21B(0.5) N16A(0.5) C17B(0.5) H17B(0.5)
 C18B(0.5) H18B(0.5) C31A(0.5) O47A(0.5) C35A(0.5) H35A(0.5) C36A(0.5)
 H36A(0.5) C37A(0.5) C32A(0.5) C33A(0.5) H33A(0.5) C34A(0.5) N38A(0.5)
 H38A(0.5) C39A(0.5) O40A(0.5) C45A(0.5) H45A(0.5) C41A(0.5) C42A(0.5)
 H42A(0.5) C43A(0.5) H43A(0.5) N44A(0.5) C46A(0.5) H46A(0.5) N23A(0.5)
 H23A(0.5) C25A(0.5) C30A(0.5) H30A(0.5) C29A(0.5) C28A(0.5) C27A(0.5)
 H27A(0.5) C26A(0.5) H26A(0.5) O24A(0.5)
6.a Free rotating group:
 C28B(C29B,C30B,C25B,C26B,C27B)
6.b Aromatic/amide H refined with riding coordinates:
 C69(H69), C74(H74), C56(H56), C73(H73), C76(H76), C60(H60), C53(H53),
 C68(H68), C72(H72), C52(H52), C57(H57), C58(H58), C21A(H21A), C17A(H17A),
 C18A(H18A), C20A(H20A), C81(H81), N23B(H23B), C30B(H30B), C26B(H26B),
 C27B(H27B), C33B(H33B), C36B(H36B), C35B(H35B), N38B(H38B), C42B(H42B),
 C43B(H43B), C46B(H46B), C45B(H45B), C20B(H20B), C21B(H21B), C17B(H17B),
 C18B(H18B), C35A(H35A), C36A(H36A), C33A(H33A), N38A(H38A), C45A(H45A),
 C42A(H42A), C43A(H43A), C46A(H46A), N23A(H23A), C30A(H30A), C27A(H27A),
 C26A(H26A), C13(H13), C11(H11), C9(H9), C6(H6), C5(H5), C10(H10)
6.c Fitted hexagon refined as free rotating group:
 C21A(N16B,C17A,C18A,C19A,C20A), C33B(C32B,C37B,C36B,C35B,C34B), C41B(C42B,
 C43B,N44B,C46B,C45B), C19B(C20B,C21B,N16A,C17B,C18B), C35A(C36A,C37A,C32A,C33A,
 C34A), C45A(C41A,C42A,C43A,N44A,C46A), C25A(C30A,C29A,C28A,C27A,C26A)
6.d Idealised Me refined as rotating group:
 C83(H83A,H83B,H83C), C84(H84A,H84B,H84C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O3 O -0.5325(2) 0.5738(3) 0.3979(3) 0.0504(6) Uani 1 1 d . . . . .
O15 O -0.4683(2) 0.9152(3) 0.0875(3) 0.0504(6) Uani 1 1 d . . . . .
O66 O 0.3844(3) 0.4136(3) 1.0749(3) 0.063(2) Uani 1 1 d . . . . .
O79 O 0.3734(3) 0.0727(3) 0.7173(3) 0.062(2) Uani 1 1 d . . . . .
O78 O 0.3001(3) 0.0704(4) 0.6713(4) 0.075(2) Uani 1 1 d . . . . .
O62 O 0.3776(3) 0.9142(3) 0.7065(3) 0.0626(7) Uani 1 1 d . . . . .
O80 O 0.4554(3) 0.4939(4) 1.1868(4) 0.0829(16) Uani 1 1 d . U . . .
C77 C 0.3351(4) 0.0931(5) 0.7136(4) 0.054(3) Uani 1 1 d . . . . .
O64 O 0.3110(3) 0.4165(4) 1.0288(4) 0.080(2) Uani 1 1 d . . . . .
C69 C 0.3965(3) 0.2405(4) 0.9366(5) 0.051(2) Uani 1 1 d . . . . .
H69 H 0.4227 0.2147 0.9426 0.05(2) Uiso 1 1 calc R . . . .
O63 O 0.3036(3) 0.9115(3) 0.6569(3) 0.0626(7) Uani 1 1 d . . . . .
C54 C 0.3673(4) 0.7517(5) 0.8583(5) 0.0626(7) Uani 1 1 d . . . . .
C51 C 0.3562(4) 0.6474(5) 0.9608(5) 0.0626(7) Uani 1 1 d . U . . .
O48 O 0.3152(3) 0.5706(3) 1.0170(3) 0.0626(7) Uani 1 1 d . . . . .
C70 C 0.3612(4) 0.2222(4) 0.8787(5) 0.052(2) Uani 1 1 d . . . . .
C74 C 0.2903(4) 0.1887(6) 0.7608(5) 0.071(3) Uani 1 1 d . . . . .
H74 H 0.2666 0.1769 0.7220 0.085 Uiso 1 1 calc R U . . .
C75 C 0.3307(3) 0.1542(4) 0.7678(4) 0.050(2) Uani 1 1 d . . . . .
C56 C 0.3213(4) 0.6669(5) 0.9078(5) 0.0626(7) Uani 1 1 d . . . . .
H56 H 0.2944 0.6454 0.9060 0.075 Uiso 1 1 calc R U . . .
C73 C 0.2859(4) 0.2382(8) 0.8096(7) 0.095(5) Uani 1 1 d . . . . .
H73 H 0.2590 0.2613 0.8042 0.114 Uiso 1 1 calc R U . . .
C61 C 0.3394(4) 0.8895(5) 0.6995(5) 0.0626(7) Uani 1 1 d . . . . .
C55 C 0.3247(4) 0.7201(5) 0.8538(5) 0.0626(7) Uani 1 1 d . . . . .
C76 C 0.3659(4) 0.1684(5) 0.8274(5) 0.061(3) Uani 1 1 d . . . . .
H76 H 0.3921 0.1427 0.8333 0.074 Uiso 1 1 calc R U . . .
C59 C 0.3360(4) 0.8284(5) 0.7529(5) 0.0626(7) Uani 1 1 d . . . . .
C65 C 0.3493(4) 0.3922(4) 1.0317(5) 0.059(2) Uani 1 1 d . U . . .
C60 C 0.3705(4) 0.8041(5) 0.8055(5) 0.0626(7) Uani 1 1 d . . . . .
H60 H 0.3980 0.8232 0.8067 0.075 Uiso 1 1 calc R U . . .
C53 C 0.4035(4) 0.7290(5) 0.9145(5) 0.0626(7) Uani 1 1 d . . . . .
H53 H 0.4305 0.7505 0.9169 0.05(3) Uiso 1 1 calc R . . . .
C68 C 0.3936(4) 0.2953(4) 0.9849(5) 0.052(2) Uani 1 1 d . . . . .
H68 H 0.4182 0.3083 1.0217 0.023(19) Uiso 1 1 calc R . . . .
C49 C 0.3530(4) 0.5922(5) 1.0192(5) 0.0626(7) Uani 1 1 d . U . . .
C67 C 0.3548(4) 0.3310(4) 0.9794(4) 0.058(2) Uani 1 1 d . U . . .
C72 C 0.3176(4) 0.3139(5) 0.9243(5) 0.063(3) Uani 1 1 d . . . . .
H72 H 0.2911 0.3376 0.9217 0.04(2) Uiso 1 1 calc R . . . .
C52 C 0.4008(4) 0.6759(5) 0.9668(5) 0.0626(7) Uani 1 1 d . . . . .
H52 H 0.4251 0.6598 1.0026 0.075 Uiso 1 1 calc R U . . .
C57 C 0.2891(4) 0.7417(5) 0.7968(5) 0.0626(7) Uani 1 1 d . . . . .
H57 H 0.2617 0.7204 0.7921 0.04(2) Uiso 1 1 calc R . . . .
C58 C 0.2948(4) 0.7943(5) 0.7482(5) 0.0626(7) Uani 1 1 d . . . . .
H58 H 0.2709 0.8083 0.7107 0.075 Uiso 1 1 calc R U . . .
C71 C 0.3214(4) 0.2575(6) 0.8705(5) 0.065(3) Uani 1 1 d . . . . .
C21A C -0.3586(5) 0.5267(8) 0.5167(6) 0.0611(13) Uani 0.5 1 d G U P A 1
H21A H -0.3704 0.5383 0.4681 0.073 Uiso 0.5 1 calc R U P A 1
N16B N -0.3856(4) 0.5021(8) 0.5586(8) 0.0611(13) Uani 0.5 1 d G U P A 1
C17A C -0.3679(6) 0.4847(9) 0.6313(8) 0.0611(13) Uani 0.5 1 d G U P A 1
H17A H -0.3860 0.4682 0.6593 0.073 Uiso 0.5 1 calc R U P A 1
C18A C -0.3233(6) 0.4921(9) 0.6623(6) 0.0611(13) Uani 0.5 1 d G U P A 1
H18A H -0.3114 0.4805 0.7109 0.073 Uiso 0.5 1 calc R U P A 1
C19A C -0.2963(5) 0.5168(8) 0.6204(7) 0.0611(13) Uani 0.5 1 d G U P A 1
C20A C -0.3140(5) 0.5341(8) 0.5477(7) 0.0611(13) Uani 0.5 1 d G U P A 1
H20A H -0.2959 0.5506 0.5197 0.073 Uiso 0.5 1 calc R U P A 1
N82 N 0.5243(4) 0.4376(5) 1.2089(5) 0.0829(16) Uani 1 1 d . U . . .
C83 C 0.5422(5) 0.4775(6) 1.2743(6) 0.0829(16) Uani 1 1 d . U . . .
H83A H 0.5430 0.5301 1.2639 0.124 Uiso 1 1 calc R U . . .
H83B H 0.5713 0.4599 1.2960 0.124 Uiso 1 1 calc R U . . .
H83C H 0.5245 0.4694 1.3071 0.124 Uiso 1 1 calc R U . . .
C81 C 0.4802(5) 0.4504(6) 1.1744(6) 0.0829(16) Uani 1 1 d . U . . .
H81 H 0.4686 0.4191 1.1351 0.099 Uiso 1 1 calc R U . . .
N23B N -0.2358(10) 0.5398(14) 0.7311(13) 0.096(3) Uani 0.5 1 d D U P A -1
H23B H -0.2565 0.5482 0.7514 0.115 Uiso 0.5 1 calc R U P A -1
C15 C -0.2471(5) 0.5215(8) 0.6548(8) 0.096(3) Uani 1 1 d D U . . .
O24B O -0.2209(7) 0.5426(13) 0.6197(10) 0.096(3) Uani 0.5 1 d D U P A -1
C84 C 0.5473(5) 0.3799(5) 1.1866(6) 0.0829(16) Uani 1 1 d . U . . .
H84A H 0.5777 0.3836 1.2119 0.124 Uiso 1 1 calc R U . . .
H84B H 0.5440 0.3839 1.1354 0.124 Uiso 1 1 calc R U . . .
H84C H 0.5362 0.3324 1.1971 0.124 Uiso 1 1 calc R U . . .
C28B C -0.1138(5) 0.5494(13) 0.8755(10) 0.172(10) Uani 0.5 1 d DG U P A -1
C29B C -0.1194(5) 0.5278(11) 0.7950(11) 0.182(10) Uani 0.5 1 d DG U P A -1
C30B C -0.1560(6) 0.5247(12) 0.7527(8) 0.153(10) Uani 0.5 1 d DG U P A -1
H30B H -0.1585 0.5084 0.7055 0.184 Uiso 0.5 1 calc R U P A -1
C25B C -0.1941(4) 0.5443(12) 0.7718(9) 0.113(7) Uani 0.5 1 d DG U P A -1
C26B C -0.1919(5) 0.5665(11) 0.8425(10) 0.120(8) Uani 0.5 1 d G U P A -1
H26B H -0.2173 0.5797 0.8552 0.145 Uiso 0.5 1 calc R U P A -1
C27B C -0.1516(7) 0.5690(13) 0.8944(8) 0.143(9) Uani 0.5 1 d G U P A -1
H27B H -0.1500 0.5839 0.9417 0.171 Uiso 0.5 1 calc R U P A -1
C33B C 0.0008(6) 0.5149(7) 0.8856(9) 0.157(10) Uani 0.5 1 d G U P A -1
H33B H 0.0158 0.5056 0.8508 0.188 Uiso 0.5 1 calc R U P A -1
C32B C -0.0443(6) 0.5231(9) 0.8650(9) 0.181(10) Uani 0.5 1 d DG U P A -1
C37B C -0.0667(4) 0.5371(11) 0.9170(13) 0.182(10) Uani 0.5 1 d DG U P A -1
C36B C -0.0439(6) 0.5427(12) 0.9897(11) 0.193(12) Uani 0.5 1 d G U P A -1
H36B H -0.0589 0.5521 1.0245 0.232 Uiso 0.5 1 calc R U P A -1
C35B C 0.0012(6) 0.5345(10) 1.0104(8) 0.157(11) Uani 0.5 1 d G U P A -1
H35B H 0.0164 0.5383 1.0590 0.189 Uiso 0.5 1 calc R U P A -1
C34B C 0.0236(4) 0.5206(6) 0.9583(11) 0.131(5) Uani 0.5 1 d DG U P A -1
O47B O -0.0622(9) 0.4918(15) 0.7313(14) 0.225(13) Uani 0.5 1 d D U P A -1
C31B C -0.0725(7) 0.5081(11) 0.7833(12) 0.192(10) Uani 0.5 1 d D U P A -1
N38B N 0.0735(6) 0.5138(6) 0.9901(12) 0.131(5) Uani 0.5 1 d D U P A -1
H38B H 0.0867 0.5296 1.0327 0.157 Uiso 0.5 1 calc R U P A -1
C41B C 0.1446(6) 0.4954(6) 0.9800(11) 0.111(4) Uani 0.5 1 d DG U P A -1
C42B C 0.1596(6) 0.5036(6) 1.0547(10) 0.111(4) Uani 0.5 1 d G U P A -1
H42B H 0.1399 0.5126 1.0822 0.134 Uiso 0.5 1 calc R U P A -1
C43B C 0.2040(7) 0.4984(7) 1.0885(8) 0.111(4) Uani 0.5 1 d G U P A -1
H43B H 0.2141 0.5039 1.1386 0.134 Uiso 0.5 1 calc R U P A -1
N44B N 0.2334(5) 0.4850(8) 1.0475(11) 0.111(4) Uani 0.5 1 d G U P A -1
C46B C 0.2184(7) 0.4768(10) 0.9728(11) 0.111(4) Uani 0.5 1 d G U P A -1
H46B H 0.2381 0.4678 0.9454 0.134 Uiso 0.5 1 calc R U P A -1
C45B C 0.1740(8) 0.4820(9) 0.9390(8) 0.111(4) Uani 0.5 1 d G U P A -1
H45B H 0.1639 0.4765 0.8890 0.134 Uiso 0.5 1 calc R U P A -1
C39B C 0.0940(7) 0.4821(12) 0.9470(11) 0.131(5) Uani 0.5 1 d D U P A -1
O40B O 0.0879(8) 0.4407(18) 0.8876(12) 0.186(13) Uani 0.5 1 d D U P A -1
C19B C -0.2965(5) 0.5310(9) 0.6179(8) 0.0611(13) Uani 0.5 1 d G U P A -1
C20B C -0.3194(5) 0.5706(7) 0.5570(7) 0.0611(13) Uani 0.5 1 d G U P A -1
H20B H -0.3048 0.6038 0.5341 0.073 Uiso 0.5 1 calc R U P A -1
C21B C -0.3642(5) 0.5607(7) 0.5304(6) 0.0611(13) Uani 0.5 1 d G U P A -1
H21B H -0.3796 0.5872 0.4897 0.073 Uiso 0.5 1 calc R U P A -1
N16A N -0.3862(5) 0.5112(8) 0.5646(8) 0.0611(13) Uani 0.5 1 d G U P A -1
C17B C -0.3632(6) 0.4716(8) 0.6254(8) 0.0611(13) Uani 0.5 1 d G U P A -1
H17B H -0.3779 0.4385 0.6483 0.073 Uiso 0.5 1 calc R U P A -1
C18B C -0.3184(6) 0.4815(8) 0.6521(7) 0.0611(13) Uani 0.5 1 d G U P A -1
H18B H -0.3031 0.4550 0.6928 0.073 Uiso 0.5 1 calc R U P A -1
C31A C -0.0745(7) 0.5561(12) 0.8028(12) 0.198(13) Uani 0.5 1 d D U P A 1
O47A O -0.0827(8) 0.5571(19) 0.8602(10) 0.228(14) Uani 0.5 1 d D U P A 1
C35A C 0.0385(6) 0.5649(14) 0.7149(14) 0.193(14) Uani 0.5 1 d G U P A 1
H35A H 0.0621 0.5683 0.6948 0.232 Uiso 0.5 1 calc R U P A 1
C36A C -0.0037(8) 0.5591(16) 0.6701(10) 0.185(13) Uani 0.5 1 d G U P A 1
H36A H -0.0084 0.5585 0.6200 0.222 Uiso 0.5 1 calc R U P A 1
C37A C -0.0389(5) 0.5540(11) 0.7002(14) 0.190(12) Uani 0.5 1 d DG U P A 1
C32A C -0.0320(7) 0.5549(11) 0.7751(15) 0.197(12) Uani 0.5 1 d DG U P A 1
C33A C 0.0103(9) 0.5607(14) 0.8199(10) 0.192(13) Uani 0.5 1 d G U P A 1
H33A H 0.0149 0.5613 0.8700 0.230 Uiso 0.5 1 calc R U P A 1
C34A C 0.0455(6) 0.5658(12) 0.7898(13) 0.190(14) Uani 0.5 1 d G U P A 1
N38A N 0.0876(9) 0.5504(18) 0.847(2) 0.161(17) Uani 0.5 1 d . . P A 1
H38A H 0.1032 0.5170 0.8333 0.194 Uiso 0.5 1 calc R U P A 1
C39A C 0.103(2) 0.571(3) 0.901(3) 0.19(3) Uani 0.5 1 d . . P A 1
O40A O 0.0801(12) 0.607(2) 0.9371(18) 0.200(19) Uani 0.5 1 d . . P A 1
C45A C 0.1720(8) 0.5029(15) 0.9281(11) 0.148(13) Uani 0.5 1 d G U P A 1
H45A H 0.1591 0.4754 0.8866 0.177 Uiso 0.5 1 calc R U P A 1
C41A C 0.1517(6) 0.5671(15) 0.9445(11) 0.144(11) Uani 0.5 1 d G U P A 1
C42A C 0.1710(6) 0.6082(11) 1.0066(12) 0.119(9) Uani 0.5 1 d G U P A 1
H42A H 0.1574 0.6511 1.0175 0.143 Uiso 0.5 1 calc R U P A 1
C43A C 0.2107(6) 0.5850(10) 1.0522(10) 0.117(9) Uani 0.5 1 d G U P A 1
H43A H 0.2236 0.6125 1.0937 0.141 Uiso 0.5 1 calc R U P A 1
N44A N 0.2310(5) 0.5208(9) 1.0358(11) 0.084(6) Uani 0.5 1 d G U P A 1
C46A C 0.2117(7) 0.4798(11) 0.9737(13) 0.127(10) Uani 0.5 1 d G U P A 1
H46A H 0.2253 0.4368 0.9628 0.152 Uiso 0.5 1 calc R U P A 1
N23A N -0.2281(17) 0.553(5) 0.600(3) 0.38(5) Uani 0.5 1 d . . P A 1
H23A H -0.2429 0.5662 0.5579 0.459 Uiso 0.5 1 calc R U P A 1
C25A C -0.1742(5) 0.5598(19) 0.6302(14) 0.181(6) Uani 0.5 1 d DG U P A 1
C30A C -0.1501(8) 0.5610(19) 0.7024(11) 0.181(6) Uani 0.5 1 d G U P A 1
H30A H -0.1644 0.5638 0.7391 0.217 Uiso 0.5 1 calc R U P A 1
C29A C -0.1048(8) 0.5579(19) 0.7200(8) 0.181(6) Uani 0.5 1 d DG U P A 1
C28A C -0.0835(5) 0.5536(18) 0.6652(13) 0.181(6) Uani 0.5 1 d DG U P A 1
C27A C -0.1076(7) 0.5525(18) 0.5930(10) 0.181(6) Uani 0.5 1 d DG U P A 1
H27A H -0.0934 0.5497 0.5564 0.217 Uiso 0.5 1 calc R U P A 1
C26A C -0.1529(7) 0.5556(19) 0.5755(9) 0.181(6) Uani 0.5 1 d DG . P A 1
H26A H -0.1690 0.5549 0.5272 0.217 Uiso 0.5 1 calc R U P A 1
O24A O -0.2315(8) 0.5069(12) 0.7208(12) 0.096(3) Uani 0.5 1 d . . P A 1
Zn2 Zn 0.29647(4) 0.50126(5) 1.08722(5) 0.0435(3) Uani 1 1 d . . . . .
O1 O -0.4597(2) 0.5725(3) 0.4454(3) 0.0504(6) Uani 1 1 d . . . . .
O16 O -0.5395(2) 0.9119(3) 0.0420(3) 0.0504(6) Uani 1 1 d . . . . .
C13 C -0.4763(4) 0.8185(4) 0.1980(4) 0.0504(6) Uani 1 1 d . . . . .
H13 H -0.4520 0.8497 0.2084 0.061 Uiso 1 1 calc R U . . .
C11 C -0.5441(4) 0.7804(4) 0.1204(4) 0.0504(6) Uani 1 1 d . . . . .
H11 H -0.5664 0.7882 0.0784 0.07(3) Uiso 1 1 calc R . . . .
C4 C -0.4903(4) 0.6508(4) 0.3467(4) 0.0504(6) Uani 1 1 d . . . . .
C12 C -0.5075(4) 0.8295(4) 0.1350(4) 0.0504(6) Uani 1 1 d . . . . .
C2 C -0.4953(4) 0.5923(4) 0.4004(4) 0.0504(6) Uani 1 1 d . . . . .
C7 C -0.4787(4) 0.7626(4) 0.2482(4) 0.0504(6) Uani 1 1 d . . . . .
C9 C -0.5208(4) 0.6599(4) 0.2829(4) 0.0504(6) Uani 1 1 d . . . . .
H9 H -0.5456 0.6297 0.2730 0.061 Uiso 1 1 calc R U . . .
C14 C -0.5044(4) 0.8902(4) 0.0841(4) 0.0504(6) Uani 1 1 d . . . . .
C8 C -0.5168(3) 0.7130(4) 0.2309(4) 0.0504(6) Uani 1 1 d . . . . .
C6 C -0.4462(4) 0.7522(4) 0.3138(4) 0.0504(6) Uani 1 1 d . . . . .
H6 H -0.4214 0.7823 0.3244 0.05(2) Uiso 1 1 calc R . . . .
C5 C -0.4509(4) 0.6980(4) 0.3624(4) 0.0504(6) Uani 1 1 d . . . . .
H5 H -0.4291 0.6911 0.4053 0.061 Uiso 1 1 calc R U . . .
C10 C -0.5482(4) 0.7234(4) 0.1639(4) 0.0504(6) Uani 1 1 d . . . . .
H10 H -0.5717 0.6906 0.1500 0.06(3) Uiso 1 1 calc R . . . .
Zn3 Zn 0.39236(4) 0.49898(4) 1.14858(4) 0.0427(3) Uani 1 1 d . . . . .
Zn1 Zn -0.45211(4) 0.49859(4) 0.52996(4) 0.0394(3) Uani 1 1 d . . . . .
O4 O 0.3870(3) 0.5700(3) 1.0656(3) 0.061(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
O3 C2 1.216(11) . ?
O3 Zn1 2.040(5) 3_466 ?
O15 C14 1.214(11) . ?
O15 Zn1 2.034(5) 4_575 ?
O66 C65 1.255(13) . ?
O66 Zn3 2.044(6) . ?
O79 C77 1.255(12) . ?
O79 Zn3 2.034(6) 4_565 ?
O78 C77 1.255(12) . ?
O78 Zn2 2.032(6) 4_565 ?
O62 C61 1.264(13) . ?
O62 Zn3 2.029(6) 4_575 ?
O80 C81 1.175(14) . ?
O80 Zn3 1.942(10) . ?
C77 C75 1.534(11) . ?
O64 C65 1.280(13) . ?
O64 Zn2 2.004(6) . ?
C69 H69 0.9300 . ?
C69 C70 1.390(13) . ?
C69 C68 1.364(11) . ?
O63 C61 1.271(13) . ?
O63 Zn2 2.021(6) 4_575 ?
C54 C55 1.447(15) . ?
C54 C60 1.400(12) . ?
C54 C53 1.407(14) . ?
C51 C56 1.334(14) . ?
C51 C49 1.511(12) . ?
C51 C52 1.478(15) . ?
O48 C49 1.251(13) . ?
O48 Zn2 2.026(6) . ?
C70 C76 1.409(12) . ?
C70 C71 1.382(15) . ?
C74 H74 0.9300 . ?
C74 C75 1.398(14) . ?
C74 C73 1.318(14) . ?
C75 C76 1.391(13) . ?
C56 H56 0.9300 . ?
C56 C55 1.428(12) . ?
C73 H73 0.9300 . ?
C73 C71 1.430(14) . ?
C61 C59 1.516(12) . ?
C55 C57 1.400(14) . ?
C76 H76 0.9300 . ?
C59 C60 1.347(14) . ?
C59 C58 1.424(15) . ?
C65 C67 1.521(11) . ?
C60 H60 0.9300 . ?
C53 H53 0.9300 . ?
C53 C52 1.396(11) . ?
C68 H68 0.9300 . ?
C68 C67 1.368(14) . ?
C49 O4 1.265(12) . ?
C67 C72 1.391(14) . ?
C72 H72 0.9300 . ?
C72 C71 1.467(11) . ?
C52 H52 0.9300 . ?
C57 H57 0.9300 . ?
C57 C58 1.365(12) . ?
C58 H58 0.9300 . ?
C21A H21A 0.9300 . ?
C21A N16B 1.3900 . ?
C21A C20A 1.3900 . ?
C21A C20B 1.50(3) . ?
C21A C21B 0.70(2) . ?
C21A N16A 1.45(3) . ?
N16B C17A 1.3900 . ?
N16B C21B 1.43(3) . ?
N16B C17B 1.40(3) . ?
N16B Zn1 2.037(14) . ?
C17A H17A 0.9300 . ?
C17A C18A 1.3900 . ?
C17A N16A 1.34(3) . ?
C17A C18B 1.52(3) . ?
C18A H18A 0.9300 . ?
C18A C19A 1.3900 . ?
C18A C19B 1.52(3) . ?
C18A C17B 1.33(3) . ?
C19A C20A 1.3900 . ?
C19A C15 1.53(2) . ?
C19A C20B 1.57(2) . ?
C19A C18B 1.22(3) . ?
C20A H20A 0.9300 . ?
C20A C19B 1.31(2) . ?
C20A C20B 0.71(2) . ?
C20A C21B 1.61(3) . ?
N82 C83 1.419(13) . ?
N82 C81 1.399(16) . ?
N82 C84 1.393(13) . ?
C83 H83A 0.9600 . ?
C83 H83B 0.9600 . ?
C83 H83C 0.9600 . ?
C81 H81 0.9300 . ?
N23B H23B 0.8600 . ?
N23B C15 1.44(3) . ?
N23B C25B 1.35(3) . ?
N23B O24A 0.65(3) . ?
C15 O24B 1.260(16) . ?
C15 C19B 1.55(2) . ?
C15 N23A 1.45(4) . ?
C15 O24A 1.26(3) . ?
O24B C25A 1.47(3) . ?
C84 H84A 0.9600 . ?
C84 H84B 0.9600 . ?
C84 H84C 0.9600 . ?
C28B C29B 1.5501 . ?
C28B C27B 1.3873 . ?
C28B C37B 1.511(14) . ?
C28B O47A 1.11(3) . ?
C29B C30B 1.2280 . ?
C29B C31B 1.603(19) . ?
C29B C31A 1.48(3) . ?
C29B O47A 1.56(3) . ?
C29B C30A 1.88(3) . ?
C29B C29A 1.71(3) . ?
C30B H30B 0.9300 . ?
C30B C25B 1.3993 . ?
C30B C30A 1.21(3) . ?
C30B C29A 1.98(3) . ?
C25B C26B 1.3927 . ?
C25B O24A 1.48(3) . ?
C26B H26B 0.9300 . ?
C26B C27B 1.3984 . ?
C27B H27B 0.9300 . ?
C33B H33B 0.9300 . ?
C33B C32B 1.3900 . ?
C33B C34B 1.3900 . ?
C33B C33A 1.59(2) . ?
C32B C37B 1.3900 . ?
C32B C31B 1.604(19) . ?
C32B C31A 1.44(3) . ?
C32B O47A 1.34(3) . ?
C32B C32A 1.95(3) . ?
C37B C36B 1.3900 . ?
C37B O47A 1.13(3) . ?
C36B H36B 0.9300 . ?
C36B C35B 1.3900 . ?
C35B H35B 0.9300 . ?
C35B C34B 1.3900 . ?
C34B N38B 1.543(17) . ?
O47B C31B 1.16(3) . ?
O47B C31A 1.90(3) . ?
O47B C37A 1.54(3) . ?
O47B C32A 1.57(3) . ?
O47B C29A 1.76(4) . ?
O47B C28A 1.68(4) . ?
C31B C31A 0.94(3) . ?
C31B O47A 1.81(3) . ?
C31B C32A 1.58(3) . ?
C31B C29A 1.63(3) . ?
N38B H38B 0.8600 . ?
N38B C39B 1.307(17) . ?
C41B C42B 1.3900 . ?
C41B C45B 1.3900 . ?
C41B C39B 1.580(18) . ?
C41B C45A 1.49(4) . ?
C41B C41A 1.49(3) . ?
C42B H42B 0.9300 . ?
C42B C43B 1.3900 . ?
C43B H43B 0.9300 . ?
C43B N44B 1.3900 . ?
C43B C43A 1.73(2) . ?
C43B N44A 1.54(3) . ?
N44B C46B 1.3900 . ?
N44B C43A 1.93(2) . ?
N44B N44A 0.67(2) . ?
N44B C46A 1.40(4) . ?
N44B Zn2 1.965(16) . ?
C46B H46B 0.9300 . ?
C46B C45B 1.3900 . ?
C46B C45A 1.56(4) . ?
C46B N44A 1.40(3) . ?
C45B H45B 0.9300 . ?
C45B C41A 1.69(4) . ?
C45B C46A 1.21(4) . ?
C39B O40B 1.324(17) . ?
C39B C39A 1.87(3) . ?
C19B C20B 1.3900 . ?
C19B C18B 1.3900 . ?
C20B H20B 0.9300 . ?
C20B C21B 1.3900 . ?
C21B H21B 0.9300 . ?
C21B N16A 1.3900 . ?
N16A C17B 1.3900 . ?
N16A Zn1 2.034(14) . ?
C17B H17B 0.9300 . ?
C17B C18B 1.3900 . ?
C18B H18B 0.9300 . ?
C31A O47A 1.19(2) . ?
C31A C32A 1.578(19) . ?
C31A C29A 1.621(18) . ?
C35A H35A 0.9300 . ?
C35A C36A 1.3900 . ?
C35A C34A 1.3900 . ?
C36A H36A 0.9300 . ?
C36A C37A 1.3900 . ?
C37A C32A 1.3900 . ?
C37A C28A 1.396(16) . ?
C32A C33A 1.3900 . ?
C33A H33A 0.9300 . ?
C33A C34A 1.3900 . ?
C34A N38A 1.51(4) . ?
N38A H38A 0.8600 . ?
N38A C39A 1.09(5) . ?
C39A O40A 1.29(8) . ?
C39A C41A 1.55(5) . ?
C45A H45A 0.9300 . ?
C45A C41A 1.3900 . ?
C45A C46A 1.3900 . ?
C41A C42A 1.3900 . ?
C42A H42A 0.9300 . ?
C42A C43A 1.3900 . ?
C43A H43A 0.9300 . ?
C43A N44A 1.3900 . ?
N44A C46A 1.3900 . ?
N44A Zn2 2.080(15) . ?
C46A H46A 0.9300 . ?
N23A H23A 0.8600 . ?
N23A C25A 1.66(6) . ?
C25A C30A 1.3900 . ?
C25A C26A 1.3900 . ?
C30A H30A 0.9300 . ?
C30A C29A 1.3900 . ?
C29A C28A 1.3900 . ?
C28A C27A 1.3900 . ?
C27A H27A 0.9300 . ?
C27A C26A 1.3900 . ?
C26A H26A 0.9300 . ?
Zn2 O78 2.033(6) 4_566 ?
Zn2 O63 2.021(6) 4_576 ?
Zn2 Zn3 2.9585(16) . ?
O1 C2 1.275(11) . ?
O1 Zn1 2.050(5) . ?
O16 C14 1.251(11) . ?
O16 Zn1 2.038(5) 2_455 ?
C13 H13 0.9300 . ?
C13 C12 1.356(12) . ?
C13 C7 1.400(10) . ?
C11 H11 0.9300 . ?
C11 C12 1.422(13) . ?
C11 C10 1.341(10) . ?
C4 C2 1.501(11) . ?
C4 C9 1.350(12) . ?
C4 C5 1.472(13) . ?
C12 C14 1.476(11) . ?
C7 C8 1.464(13) . ?
C7 C6 1.408(12) . ?
C9 H9 0.9300 . ?
C9 C8 1.403(10) . ?
C8 C10 1.410(12) . ?
C6 H6 0.9300 . ?
C6 C5 1.376(10) . ?
C5 H5 0.9300 . ?
C10 H10 0.9300 . ?
Zn3 O79 2.034(6) 4_566 ?
Zn3 O62 2.029(6) 4_576 ?
Zn3 O4 2.002(5) . ?
Zn1 O3 2.040(5) 3_466 ?
Zn1 O15 2.034(5) 4_576 ?
Zn1 O16 2.038(5) 2_445 ?
Zn1 Zn1 2.952(2) 3_466 ?

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
C2 O3 Zn1 123.4(6) . 3_466 ?
C14 O15 Zn1 128.3(6) . 4_575 ?
C65 O66 Zn3 127.3(7) . . ?
C77 O79 Zn3 126.5(6) . 4_565 ?
C77 O78 Zn2 124.6(7) . 4_565 ?
C61 O62 Zn3 124.2(6) . 4_575 ?
C81 O80 Zn3 129.4(9) . . ?
O79 C77 C75 115.3(9) . . ?
O78 C77 O79 128.4(8) . . ?
O78 C77 C75 116.2(10) . . ?
C65 O64 Zn2 125.9(7) . . ?
C70 C69 H69 119.3 . . ?
C68 C69 H69 119.3 . . ?
C68 C69 C70 121.5(10) . . ?
C61 O63 Zn2 125.8(7) . 4_575 ?
C60 C54 C55 117.5(10) . . ?
C60 C54 C53 122.9(11) . . ?
C53 C54 C55 119.7(8) . . ?
C56 C51 C49 121.6(11) . . ?
C56 C51 C52 123.6(9) . . ?
C52 C51 C49 114.7(9) . . ?
C49 O48 Zn2 127.9(6) . . ?
C69 C70 C76 120.1(9) . . ?
C71 C70 C69 120.4(9) . . ?
C71 C70 C76 119.5(10) . . ?
C75 C74 H74 120.2 . . ?
C73 C74 H74 120.2 . . ?
C73 C74 C75 119.6(10) . . ?
C74 C75 C77 119.5(9) . . ?
C76 C75 C77 119.1(9) . . ?
C76 C75 C74 120.9(8) . . ?
C51 C56 H56 119.5 . . ?
C51 C56 C55 121.1(11) . . ?
C55 C56 H56 119.5 . . ?
C74 C73 H73 119.0 . . ?
C74 C73 C71 121.9(11) . . ?
C71 C73 H73 119.0 . . ?
O62 C61 O63 129.0(9) . . ?
O62 C61 C59 114.6(10) . . ?
O63 C61 C59 116.3(10) . . ?
C56 C55 C54 117.6(10) . . ?
C57 C55 C54 119.3(8) . . ?
C57 C55 C56 123.1(10) . . ?
C70 C76 H76 120.5 . . ?
C75 C76 C70 119.0(10) . . ?
C75 C76 H76 120.5 . . ?
C60 C59 C61 123.0(10) . . ?
C60 C59 C58 117.5(9) . . ?
C58 C59 C61 119.5(10) . . ?
O66 C65 O64 126.4(8) . . ?
O66 C65 C67 114.6(11) . . ?
O64 C65 C67 119.1(10) . . ?
C54 C60 H60 118.2 . . ?
C59 C60 C54 123.6(11) . . ?
C59 C60 H60 118.2 . . ?
C54 C53 H53 118.4 . . ?
C52 C53 C54 123.3(11) . . ?
C52 C53 H53 118.4 . . ?
C69 C68 H68 119.9 . . ?
C69 C68 C67 120.1(10) . . ?
C67 C68 H68 119.9 . . ?
O48 C49 C51 115.4(10) . . ?
O48 C49 O4 123.9(9) . . ?
O4 C49 C51 120.6(10) . . ?
C68 C67 C65 122.7(10) . . ?
C68 C67 C72 121.6(8) . . ?
C72 C67 C65 115.7(10) . . ?
C67 C72 H72 121.0 . . ?
C67 C72 C71 118.0(10) . . ?
C71 C72 H72 121.0 . . ?
C51 C52 H52 122.7 . . ?
C53 C52 C51 114.7(10) . . ?
C53 C52 H52 122.7 . . ?
C55 C57 H57 120.2 . . ?
C58 C57 C55 119.5(11) . . ?
C58 C57 H57 120.2 . . ?
C59 C58 H58 118.8 . . ?
C57 C58 C59 122.4(10) . . ?
C57 C58 H58 118.8 . . ?
C70 C71 C73 118.8(9) . . ?
C70 C71 C72 118.3(10) . . ?
C73 C71 C72 122.9(11) . . ?
N16B C21A H21A 120.0 . . ?
N16B C21A C20A 120.0 . . ?
N16B C21A C20B 115.1(8) . . ?
N16B C21A N16A 7.8(10) . . ?
C20A C21A H21A 120.0 . . ?
C20A C21A C20B 28.1(9) . . ?
C20A C21A N16A 117.9(11) . . ?
C20B C21A H21A 117.3 . . ?
C21B C21A H21A 96.1 . . ?
C21B C21A N16B 79(2) . . ?
C21B C21A C20A 95(2) . . ?
C21B C21A C20B 67.5(19) . . ?
C21B C21A N16A 71(2) . . ?
N16A C21A H21A 121.5 . . ?
N16A C21A C20B 109.5(11) . . ?
C21A N16B C21B 28.8(9) . . ?
C21A N16B C17B 114.1(11) . . ?
C21A N16B Zn1 127.5(9) . . ?
C17A N16B C21A 120.0 . . ?
C17A N16B C21B 115.8(9) . . ?
C17A N16B C17B 12.9(11) . . ?
C17A N16B Zn1 112.1(9) . . ?
C21B N16B Zn1 118.9(12) . . ?
C17B N16B C21B 117.0(17) . . ?
C17B N16B Zn1 118.2(12) . . ?
N16B C17A H17A 120.0 . . ?
N16B C17A C18A 120.0 . . ?
N16B C17A C18B 112.6(7) . . ?
C18A C17A H17A 120.0 . . ?
C18A C17A C18B 12.3(10) . . ?
N16A C17A N16B 8.2(11) . . ?
N16A C17A H17A 118.9 . . ?
N16A C17A C18A 120.4(11) . . ?
N16A C17A C18B 114.7(14) . . ?
C18B C17A H17A 126.3 . . ?
C17A C18A H18A 120.0 . . ?
C17A C18A C19B 117.7(9) . . ?
C19A C18A C17A 120.0 . . ?
C19A C18A H18A 120.0 . . ?
C19A C18A C19B 8.8(10) . . ?
C19B C18A H18A 121.6 . . ?
C17B C18A C17A 13.0(11) . . ?
C17B C18A H18A 123.0 . . ?
C17B C18A C19A 115.4(9) . . ?
C17B C18A C19B 115.3(13) . . ?
C18A C19A C20A 120.0 . . ?
C18A C19A C15 119.0(11) . . ?
C18A C19A C20B 113.9(9) . . ?
C20A C19A C15 120.9(11) . . ?
C20A C19A C20B 26.9(8) . . ?
C15 C19A C20B 121.0(13) . . ?
C18B C19A C18A 12.7(13) . . ?
C18B C19A C20A 118.7(13) . . ?
C18B C19A C15 118.2(14) . . ?
C18B C19A C20B 119.1(18) . . ?
C21A C20A H20A 120.0 . . ?
C21A C20A C21B 25.6(8) . . ?
C19A C20A C21A 120.0 . . ?
C19A C20A H20A 120.0 . . ?
C19A C20A C21B 112.6(8) . . ?
C19B C20A C21A 122.5(12) . . ?
C19B C20A C19A 10.5(11) . . ?
C19B C20A H20A 116.4 . . ?
C19B C20A C21B 110.4(13) . . ?
C20B C20A C21A 84(2) . . ?
C20B C20A C19A 90.7(19) . . ?
C20B C20A H20A 94.8 . . ?
C20B C20A C19B 81(2) . . ?
C20B C20A C21B 59.1(19) . . ?
C21B C20A H20A 121.1 . . ?
C81 N82 C83 116.8(10) . . ?
C84 N82 C83 121.3(12) . . ?
C84 N82 C81 121.1(10) . . ?
N82 C83 H83A 109.5 . . ?
N82 C83 H83B 109.5 . . ?
N82 C83 H83C 109.5 . . ?
H83A C83 H83B 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
O80 C81 N82 130.9(11) . . ?
O80 C81 H81 114.6 . . ?
N82 C81 H81 114.6 . . ?
C15 N23B H23B 118.7 . . ?
C25B N23B H23B 118.7 . . ?
C25B N23B C15 123(2) . . ?
O24A N23B H23B 123.1 . . ?
O24A N23B C15 60(3) . . ?
O24A N23B C25B 89(5) . . ?
C19A C15 C19B 9.6(10) . . ?
N23B C15 C19A 113.6(16) . . ?
N23B C15 C19B 112.8(16) . . ?
N23B C15 N23A 127(4) . . ?
O24B C15 C19A 122.2(15) . . ?
O24B C15 N23B 116.7(18) . . ?
O24B C15 C19B 117.2(16) . . ?
O24B C15 N23A 16(2) . . ?
N23A C15 C19A 107(2) . . ?
N23A C15 C19B 101(2) . . ?
O24A C15 C19A 120.6(17) . . ?
O24A C15 N23B 26.5(15) . . ?
O24A C15 O24B 117.2(19) . . ?
O24A C15 C19B 124.4(17) . . ?
O24A C15 N23A 132(3) . . ?
C15 O24B C25A 141(2) . . ?
N82 C84 H84A 109.5 . . ?
N82 C84 H84B 109.5 . . ?
N82 C84 H84C 109.5 . . ?
H84A C84 H84B 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C27B C28B C29B 116.3 . . ?
C27B C28B C37B 134.6(18) . . ?
C37B C28B C29B 108.9(17) . . ?
O47A C28B C29B 69.3(17) . . ?
O47A C28B C27B 158(2) . . ?
O47A C28B C37B 48.0(16) . . ?
C28B C29B C31B 109.1(14) . . ?
C28B C29B O47A 41.9(12) . . ?
C28B C29B C30A 138.8(12) . . ?
C28B C29B C29A 140.4(15) . . ?
C30B C29B C28B 120.3 . . ?
C30B C29B C31B 130.5(14) . . ?
C30B C29B C31A 143.0(15) . . ?
C30B C29B O47A 157.0(14) . . ?
C30B C29B C30A 39.5(11) . . ?
C30B C29B C29A 83.2(13) . . ?
C31B C29B C30A 101.9(13) . . ?
C31B C29B C29A 58.7(12) . . ?
C31A C29B C28B 87.7(15) . . ?
C31A C29B C31B 35.3(11) . . ?
C31A C29B O47A 46.2(12) . . ?
C31A C29B C30A 103.5(15) . . ?
C31A C29B C29A 60.6(11) . . ?
O47A C29B C31B 70.0(12) . . ?
O47A C29B C30A 138(2) . . ?
O47A C29B C29A 104.8(15) . . ?
C29A C29B C30A 45.3(6) . . ?
C29B C30B H30B 118.4 . . ?
C29B C30B C25B 123.3 . . ?
C29B C30B C29A 58.9(10) . . ?
C25B C30B H30B 118.4 . . ?
C25B C30B C29A 147.9(13) . . ?
C30A C30B C29B 100.4(18) . . ?
C30A C30B H30B 52.4 . . ?
C30A C30B C25B 113.5(18) . . ?
C30A C30B C29A 43.9(12) . . ?
C29A C30B H30B 69.7 . . ?
N23B C25B C30B 128.3(16) . . ?
N23B C25B C26B 111.5(16) . . ?
N23B C25B O24A 25.9(14) . . ?
C30B C25B O24A 108.2(14) . . ?
C26B C25B C30B 120.1 . . ?
C26B C25B O24A 126.4(15) . . ?
C25B C26B H26B 120.0 . . ?
C25B C26B C27B 119.9 . . ?
C27B C26B H26B 120.0 . . ?
C28B C27B C26B 120.0 . . ?
C28B C27B H27B 120.0 . . ?
C26B C27B H27B 120.0 . . ?
C32B C33B H33B 120.0 . . ?
C32B C33B C34B 120.0 . . ?
C32B C33B C33A 96.7(15) . . ?
C34B C33B H33B 120.0 . . ?
C34B C33B C33A 126.5(14) . . ?
C33A C33B H33B 44.6 . . ?
C33B C32B C31B 121.7(15) . . ?
C33B C32B C31A 133.5(17) . . ?
C33B C32B C32A 81.2(13) . . ?
C37B C32B C33B 120.0 . . ?
C37B C32B C31B 117.9(15) . . ?
C37B C32B C31A 99.4(17) . . ?
C37B C32B C32A 147.3(11) . . ?
C31B C32B C32A 51.6(11) . . ?
C31A C32B C31B 35.6(12) . . ?
C31A C32B C32A 53.0(11) . . ?
O47A C32B C33B 156.4(16) . . ?
O47A C32B C37B 48.7(14) . . ?
O47A C32B C31B 75.4(12) . . ?
O47A C32B C31A 50.7(12) . . ?
O47A C32B C32A 101.6(14) . . ?
C32B C37B C28B 105.8(18) . . ?
C36B C37B C28B 134.0(18) . . ?
C36B C37B C32B 120.0 . . ?
O47A C37B C28B 47.0(15) . . ?
O47A C37B C32B 63.4(18) . . ?
O47A C37B C36B 157(2) . . ?
C37B C36B H36B 120.0 . . ?
C37B C36B C35B 120.0 . . ?
C35B C36B H36B 120.0 . . ?
C36B C35B H35B 120.0 . . ?
C34B C35B C36B 120.0 . . ?
C34B C35B H35B 120.0 . . ?
C33B C34B N38B 126.5(16) . . ?
C35B C34B C33B 120.0 . . ?
C35B C34B N38B 113.5(16) . . ?
C31B O47B C31A 22.6(9) . . ?
C31B O47B C37A 115.0(16) . . ?
C31B O47B C32A 68.6(14) . . ?
C31B O47B C29A 63.7(14) . . ?
C31B O47B C28A 109.2(18) . . ?
C37A O47B C31A 93.2(17) . . ?
C37A O47B C32A 53.2(10) . . ?
C37A O47B C29A 84.4(18) . . ?
C37A O47B C28A 51.2(12) . . ?
C32A O47B C31A 53.0(10) . . ?
C32A O47B C29A 85.9(17) . . ?
C32A O47B C28A 89.9(19) . . ?
C29A O47B C31A 52.3(10) . . ?
C28A O47B C31A 91.5(17) . . ?
C28A O47B C29A 47.6(10) . . ?
C29B C31B C32B 97.3(14) . . ?
C29B C31B O47A 53.7(13) . . ?
C29B C31B C29A 63.9(13) . . ?
C32B C31B O47A 45.7(12) . . ?
C32B C31B C29A 135.5(17) . . ?
O47B C31B C29B 131(2) . . ?
O47B C31B C32B 132(2) . . ?
O47B C31B O47A 165.0(13) . . ?
O47B C31B C32A 67.9(16) . . ?
O47B C31B C29A 76.4(18) . . ?
C31A C31B C29B 65(2) . . ?
C31A C31B C32B 62.7(19) . . ?
C31A C31B O47B 129.1(19) . . ?
C31A C31B O47A 36.4(16) . . ?
C31A C31B C32A 73(2) . . ?
C31A C31B C29A 73(2) . . ?
C32A C31B C29B 135.5(13) . . ?
C32A C31B C32B 75.5(15) . . ?
C32A C31B O47A 98.8(16) . . ?
C32A C31B C29A 90.5(17) . . ?
C29A C31B O47A 97.4(16) . . ?
C34B N38B H38B 122.7 . . ?
C39B N38B C34B 114.6(18) . . ?
C39B N38B H38B 122.7 . . ?
C42B C41B C45B 120.0 . . ?
C42B C41B C39B 117.5(14) . . ?
C42B C41B C45A 125.0(12) . . ?
C42B C41B C41A 109.0(12) . . ?
C45B C41B C39B 120.8(14) . . ?
C45B C41B C45A 16.4(15) . . ?
C45B C41B C41A 71.7(15) . . ?
C45A C41B C39B 117.4(15) . . ?
C45A C41B C41A 55.6(12) . . ?
C41A C41B C39B 102.0(13) . . ?
C41B C42B H42B 120.0 . . ?
C41B C42B C43B 120.0 . . ?
C43B C42B H42B 120.0 . . ?
C42B C43B H43B 120.0 . . ?
C42B C43B C43A 88.3(9) . . ?
C42B C43B N44A 110.5(10) . . ?
N44B C43B C42B 120.0 . . ?
N44B C43B H43B 120.0 . . ?
N44B C43B C43A 75.8(10) . . ?
N44B C43B N44A 26.0(9) . . ?
C43A C43B H43B 106.0 . . ?
N44A C43B H43B 123.3 . . ?
N44A C43B C43A 49.9(7) . . ?
C43B N44B C46B 120.0 . . ?
C43B N44B C43A 60.0(9) . . ?
C43B N44B C46A 110.8(13) . . ?
C43B N44B Zn2 121.7(12) . . ?
C46B N44B C43A 96.5(8) . . ?
C46B N44B C46A 9.3(13) . . ?
C46B N44B Zn2 116.7(12) . . ?
C43A N44B Zn2 101.6(9) . . ?
N44A N44B C43B 89(3) . . ?
N44A N44B C46B 77(3) . . ?
N44A N44B C43A 30(2) . . ?
N44A N44B C46A 75(3) . . ?
N44A N44B Zn2 90(2) . . ?
C46A N44B C43A 91.0(12) . . ?
C46A N44B Zn2 125.3(17) . . ?
N44B C46B H46B 120.0 . . ?
N44B C46B C45A 123.1(11) . . ?
N44B C46B N44A 27.9(10) . . ?
C45B C46B N44B 120.0 . . ?
C45B C46B H46B 120.0 . . ?
C45B C46B C45A 15.0(14) . . ?
C45B C46B N44A 112.6(10) . . ?
C45A C46B H46B 114.8 . . ?
N44A C46B H46B 120.0 . . ?
N44A C46B C45A 108.3(17) . . ?
C41B C45B H45B 120.0 . . ?
C41B C45B C41A 57.0(12) . . ?
C46B C45B C41B 120.0 . . ?
C46B C45B H45B 120.0 . . ?
C46B C45B C41A 114.9(9) . . ?
C41A C45B H45B 97.1 . . ?
C46A C45B C41B 114.3(15) . . ?
C46A C45B C46B 5.8(14) . . ?
C46A C45B H45B 125.7 . . ?
C46A C45B C41A 111.5(18) . . ?
N38B C39B C41B 107.9(16) . . ?
N38B C39B O40B 143(2) . . ?
N38B C39B C39A 95(3) . . ?
C41B C39B C39A 78.0(19) . . ?
O40B C39B C41B 109.1(18) . . ?
O40B C39B C39A 95(3) . . ?
C18A C19B C15 110.1(12) . . ?
C20A C19B C18A 116.4(18) . . ?
C20A C19B C15 125.0(15) . . ?
C20A C19B C20B 30.2(9) . . ?
C20A C19B C18B 112.3(10) . . ?
C20B C19B C18A 117.0(11) . . ?
C20B C19B C15 132.8(11) . . ?
C20B C19B C18B 120.0 . . ?
C18B C19B C18A 12.3(11) . . ?
C18B C19B C15 106.7(11) . . ?
C21A C20B C19A 103.5(11) . . ?
C21A C20B H20B 122.7 . . ?
C19A C20B H20B 124.2 . . ?
C20A C20B C21A 67.4(19) . . ?
C20A C20B C19A 62.5(16) . . ?
C20A C20B C19B 69(2) . . ?
C20A C20B H20B 106.1 . . ?
C20A C20B C21B 95(2) . . ?
C19B C20B C21A 110.2(8) . . ?
C19B C20B C19A 7.3(10) . . ?
C19B C20B H20B 120.0 . . ?
C21B C20B C21A 27.7(9) . . ?
C21B C20B C19A 115.4(10) . . ?
C21B C20B C19B 120.0 . . ?
C21B C20B H20B 120.0 . . ?
C21A C21B N16B 73(2) . . ?
C21A C21B C20A 59.1(19) . . ?
C21A C21B C20B 85(2) . . ?
C21A C21B H21B 104.8 . . ?
C21A C21B N16A 81(2) . . ?
N16B C21B C20A 104.5(11) . . ?
N16B C21B H21B 119.5 . . ?
C20A C21B H21B 126.2 . . ?
C20B C21B N16B 119.8(11) . . ?
C20B C21B C20A 25.9(8) . . ?
C20B C21B H21B 120.0 . . ?
C20B C21B N16A 120.0 . . ?
N16A C21B N16B 8.1(10) . . ?
N16A C21B C20A 108.0(7) . . ?
N16A C21B H21B 120.0 . . ?
C21A N16A Zn1 123.8(12) . . ?
C17A N16A C21A 119.2(18) . . ?
C17A N16A C21B 121.9(12) . . ?
C17A N16A C17B 13.1(11) . . ?
C17A N16A Zn1 114.7(12) . . ?
C21B N16A C21A 28.4(8) . . ?
C21B N16A C17B 120.0 . . ?
C21B N16A Zn1 121.2(9) . . ?
C17B N16A C21A 110.9(9) . . ?
C17B N16A Zn1 118.8(9) . . ?
N16B C17B H17B 118.8 . . ?
C18A C17B N16B 124.1(15) . . ?
C18A C17B N16A 121.2(9) . . ?
C18A C17B H17B 116.9 . . ?
C18A C17B C18B 14.0(12) . . ?
N16A C17B N16B 8.3(10) . . ?
N16A C17B H17B 120.0 . . ?
C18B C17B N16B 120.6(10) . . ?
C18B C17B N16A 120.0 . . ?
C18B C17B H17B 120.0 . . ?
C17A C18B H18B 120.9 . . ?
C19A C18B C17A 123.1(15) . . ?
C19A C18B C19B 8.5(12) . . ?
C19A C18B C17B 123.6(11) . . ?
C19A C18B H18B 115.8 . . ?
C19B C18B C17A 117.8(9) . . ?
C19B C18B H18B 120.0 . . ?
C17B C18B C17A 11.4(10) . . ?
C17B C18B C19B 120.0 . . ?
C17B C18B H18B 120.0 . . ?
C29B C31A O47B 95.6(16) . . ?
C29B C31A C32A 148.0(18) . . ?
C29B C31A C29A 66.6(14) . . ?
C32B C31A C29B 110.9(18) . . ?
C32B C31A O47B 97.3(17) . . ?
C32B C31A C32A 80.2(16) . . ?
C32B C31A C29A 155(2) . . ?
C31B C31A C29B 79(2) . . ?
C31B C31A C32B 82(2) . . ?
C31B C31A O47B 28.3(14) . . ?
C31B C31A O47A 115.6(19) . . ?
C31B C31A C32A 72(2) . . ?
C31B C31A C29A 73(2) . . ?
O47A C31A C29B 70.1(17) . . ?
O47A C31A C32B 60.4(17) . . ?
O47A C31A O47B 143.7(11) . . ?
O47A C31A C32A 136(2) . . ?
O47A C31A C29A 133(2) . . ?
C32A C31A O47B 52.5(13) . . ?
C32A C31A C29A 90.6(18) . . ?
C29A C31A O47B 59.4(15) . . ?
C28B O47A C29B 68.8(15) . . ?
C28B O47A C32B 141(3) . . ?
C28B O47A C37B 85.0(18) . . ?
C28B O47A C31B 121(2) . . ?
C28B O47A C31A 132(2) . . ?
C29B O47A C31B 56.2(10) . . ?
C32B O47A C29B 112.1(19) . . ?
C32B O47A C31B 58.9(11) . . ?
C37B O47A C29B 136(3) . . ?
C37B O47A C32B 67.9(16) . . ?
C37B O47A C31B 120(3) . . ?
C37B O47A C31A 137(2) . . ?
C31A O47A C29B 63.7(14) . . ?
C31A O47A C32B 69.0(15) . . ?
C31A O47A C31B 28.0(9) . . ?
C36A C35A H35A 120.0 . . ?
C36A C35A C34A 120.0 . . ?
C34A C35A H35A 120.0 . . ?
C35A C36A H36A 120.0 . . ?
C37A C36A C35A 120.0 . . ?
C37A C36A H36A 120.0 . . ?
C36A C37A O47B 136.8(12) . . ?
C36A C37A C28A 129(2) . . ?
C32A C37A O47B 64.5(16) . . ?
C32A C37A C36A 120.0 . . ?
C32A C37A C28A 111(2) . . ?
C28A C37A O47B 69.6(17) . . ?
O47B C32A C32B 91.4(13) . . ?
O47B C32A C31B 43.4(12) . . ?
O47B C32A C31A 74.5(13) . . ?
C31B C32A C32B 52.9(10) . . ?
C31B C32A C31A 34.8(11) . . ?
C31A C32A C32B 46.8(10) . . ?
C37A C32A C32B 153.2(15) . . ?
C37A C32A O47B 62.3(15) . . ?
C37A C32A C31B 100.7(19) . . ?
C37A C32A C31A 115.5(19) . . ?
C33A C32A C32B 82.2(16) . . ?
C33A C32A O47B 137.4(12) . . ?
C33A C32A C31B 131.1(18) . . ?
C33A C32A C31A 124.3(19) . . ?
C33A C32A C37A 120.0 . . ?
C33B C33A H33A 37.2 . . ?
C32A C33A C33B 95.5(18) . . ?
C32A C33A H33A 120.0 . . ?
C32A C33A C34A 120.0 . . ?
C34A C33A C33B 134.4(17) . . ?
C34A C33A H33A 120.0 . . ?
C35A C34A N38A 128(2) . . ?
C33A C34A C35A 120.0 . . ?
C33A C34A N38A 110(2) . . ?
C34A N38A H38A 112.2 . . ?
C39A N38A C34A 136(5) . . ?
C39A N38A H38A 112.2 . . ?
N38A C39A C39B 94(3) . . ?
N38A C39A O40A 120(6) . . ?
N38A C39A C41A 129(8) . . ?
O40A C39A C39B 90(4) . . ?
O40A C39A C41A 112(5) . . ?
C41A C39A C39B 88(2) . . ?
C41B C45A C46B 104.0(18) . . ?
C41B C45A H45A 108.5 . . ?
C46B C45A H45A 116.6 . . ?
C41A C45A C41B 62.3(13) . . ?
C41A C45A C46B 123.2(10) . . ?
C41A C45A H45A 120.0 . . ?
C41A C45A C46A 120.0 . . ?
C46A C45A C41B 98.5(12) . . ?
C46A C45A C46B 5.6(12) . . ?
C46A C45A H45A 120.0 . . ?
C41B C41A C45B 51.4(10) . . ?
C41B C41A C39A 92.0(16) . . ?
C39A C41A C45B 113(3) . . ?
C45A C41A C41B 62.2(15) . . ?
C45A C41A C45B 11.2(13) . . ?
C45A C41A C39A 112(3) . . ?
C42A C41A C41B 98.6(13) . . ?
C42A C41A C45B 115.4(10) . . ?
C42A C41A C39A 125(3) . . ?
C42A C41A C45A 120.0 . . ?
C41A C42A H42A 120.0 . . ?
C43A C42A C41A 120.0 . . ?
C43A C42A H42A 120.0 . . ?
C43B C43A N44B 44.2(5) . . ?
C43B C43A H43A 101.5 . . ?
N44B C43A H43A 116.0 . . ?
C42A C43A C43B 109.3(11) . . ?
C42A C43A N44B 122.1(9) . . ?
C42A C43A H43A 120.0 . . ?
C42A C43A N44A 120.0 . . ?
N44A C43A C43B 58.0(13) . . ?
N44A C43A N44B 13.9(11) . . ?
N44A C43A H43A 120.0 . . ?
C43B N44A Zn2 107.8(12) . . ?
N44B N44A C43B 65(2) . . ?
N44B N44A C46B 75(3) . . ?
N44B N44A C43A 136(3) . . ?
N44B N44A C46A 77(3) . . ?
N44B N44A Zn2 71(2) . . ?
C46B N44A C43B 109.7(16) . . ?
C46B N44A Zn2 109.5(13) . . ?
C43A N44A C43B 72.1(12) . . ?
C43A N44A C46B 127.6(14) . . ?
C43A N44A Zn2 119.8(11) . . ?
C46A N44A C43B 103.1(12) . . ?
C46A N44A C46B 9.2(14) . . ?
C46A N44A C43A 120.0 . . ?
C46A N44A Zn2 118.3(11) . . ?
N44B C46A H46A 98.5 . . ?
C45B C46A N44B 135(2) . . ?
C45B C46A C45A 16.9(18) . . ?
C45B C46A N44A 127.0(14) . . ?
C45B C46A H46A 110.8 . . ?
C45A C46A N44B 137.3(12) . . ?
C45A C46A H46A 120.0 . . ?
N44A C46A N44B 28.0(9) . . ?
N44A C46A C45A 120.0 . . ?
N44A C46A H46A 120.0 . . ?
C15 N23A H23A 124.1 . . ?
C15 N23A C25A 112(3) . . ?
C25A N23A H23A 124.1 . . ?
O24B C25A N23A 13.8(17) . . ?
C30A C25A O24B 114.0(19) . . ?
C30A C25A N23A 126(2) . . ?
C30A C25A C26A 120.0 . . ?
C26A C25A O24B 124(2) . . ?
C26A C25A N23A 114(2) . . ?
C29B C30A H30A 62.7 . . ?
C30B C30A C29B 40.1(10) . . ?
C30B C30A C25A 128(2) . . ?
C30B C30A H30A 39.2 . . ?
C30B C30A C29A 99(2) . . ?
C25A C30A C29B 160.8(19) . . ?
C25A C30A H30A 120.0 . . ?
C25A C30A C29A 120.0 . . ?
C29A C30A C29B 60.9(13) . . ?
C29A C30A H30A 120.0 . . ?
C29B C29A C30B 38.0(7) . . ?
C29B C29A O47B 93.3(16) . . ?
O47B C29A C30B 115(2) . . ?
C31B C29A C29B 57.4(10) . . ?
C31B C29A C30B 90.6(15) . . ?
C31B C29A O47B 39.9(12) . . ?
C31A C29A C29B 52.8(11) . . ?
C31A C29A C30B 90.5(13) . . ?
C31A C29A O47B 68.3(14) . . ?
C31A C29A C31B 33.7(11) . . ?
C30A C29A C29B 73.7(15) . . ?
C30A C29A C30B 37.2(12) . . ?
C30A C29A O47B 140.2(18) . . ?
C30A C29A C31B 127.5(18) . . ?
C30A C29A C31A 122.9(18) . . ?
C28A C29A C29B 155.6(19) . . ?
C28A C29A C30B 145.6(13) . . ?
C28A C29A O47B 63.0(15) . . ?
C28A C29A C31B 101.2(18) . . ?
C28A C29A C31A 117.0(18) . . ?
C28A C29A C30A 120.0 . . ?
C37A C28A O47B 59.2(15) . . ?
C29A C28A O47B 69.4(16) . . ?
C29A C28A C37A 106(2) . . ?
C29A C28A C27A 120.0 . . ?
C27A C28A O47B 138(2) . . ?
C27A C28A C37A 134(2) . . ?
C28A C27A H27A 120.0 . . ?
C28A C27A C26A 120.0 . . ?
C26A C27A H27A 120.0 . . ?
C25A C26A H26A 120.0 . . ?
C27A C26A C25A 120.0 . . ?
C27A C26A H26A 120.0 . . ?
N23B O24A C15 93(4) . . ?
N23B O24A C25B 66(4) . . ?
C15 O24A C25B 127(2) . . ?
O78 Zn2 N44A 108.6(6) 4_566 . ?
O78 Zn2 Zn3 80.9(2) 4_566 . ?
O64 Zn2 O78 89.7(3) . 4_566 ?
O64 Zn2 O63 161.0(3) . 4_576 ?
O64 Zn2 O48 86.5(3) . . ?
O64 Zn2 N44A 102.2(6) . . ?
O64 Zn2 Zn3 81.2(3) . . ?
O63 Zn2 O78 89.3(3) 4_576 4_566 ?
O63 Zn2 O48 88.1(3) 4_576 . ?
O63 Zn2 N44A 96.1(6) 4_576 . ?
O63 Zn2 Zn3 79.9(2) 4_576 . ?
O48 Zn2 O78 160.4(3) . 4_566 ?
O48 Zn2 N44A 90.9(6) . . ?
O48 Zn2 Zn3 79.6(2) . . ?
N44B Zn2 O78 92.9(6) . 4_566 ?
N44B Zn2 O64 92.0(6) . . ?
N44B Zn2 O63 107.0(6) . 4_576 ?
N44B Zn2 O48 106.4(6) . . ?
N44B Zn2 N44A 18.9(6) . . ?
N44B Zn2 Zn3 170.7(4) . . ?
N44A Zn2 Zn3 169.8(5) . . ?
C2 O1 Zn1 127.5(6) . . ?
C14 O16 Zn1 127.2(6) . 2_455 ?
C12 C13 H13 118.2 . . ?
C12 C13 C7 123.6(9) . . ?
C7 C13 H13 118.2 . . ?
C12 C11 H11 118.2 . . ?
C10 C11 H11 118.2 . . ?
C10 C11 C12 123.6(9) . . ?
C9 C4 C2 121.5(9) . . ?
C9 C4 C5 118.9(7) . . ?
C5 C4 C2 119.7(8) . . ?
C13 C12 C11 116.8(7) . . ?
C13 C12 C14 122.1(9) . . ?
C11 C12 C14 121.1(8) . . ?
O3 C2 O1 129.0(8) . . ?
O3 C2 C4 116.1(9) . . ?
O1 C2 C4 114.8(9) . . ?
C13 C7 C8 117.8(8) . . ?
C13 C7 C6 123.0(9) . . ?
C6 C7 C8 119.2(7) . . ?
C4 C9 H9 118.5 . . ?
C4 C9 C8 122.9(9) . . ?
C8 C9 H9 118.5 . . ?
O15 C14 O16 125.9(8) . . ?
O15 C14 C12 117.5(9) . . ?
O16 C14 C12 116.5(9) . . ?
C9 C8 C7 118.1(8) . . ?
C9 C8 C10 123.8(9) . . ?
C10 C8 C7 118.0(7) . . ?
C7 C6 H6 119.7 . . ?
C5 C6 C7 120.6(9) . . ?
C5 C6 H6 119.7 . . ?
C4 C5 H5 119.9 . . ?
C6 C5 C4 120.2(9) . . ?
C6 C5 H5 119.9 . . ?
C11 C10 C8 120.1(9) . . ?
C11 C10 H10 120.0 . . ?
C8 C10 H10 120.0 . . ?
O66 Zn3 Zn2 79.1(2) . . ?
O79 Zn3 O66 88.5(3) 4_566 . ?
O79 Zn3 Zn2 79.4(2) 4_566 . ?
O62 Zn3 O66 160.0(3) 4_576 . ?
O62 Zn3 O79 88.6(3) 4_576 4_566 ?
O62 Zn3 Zn2 81.0(2) 4_576 . ?
O80 Zn3 O66 98.7(3) . . ?
O80 Zn3 O79 100.3(3) . 4_566 ?
O80 Zn3 O62 101.2(3) . 4_576 ?
O80 Zn3 Zn2 177.78(19) . . ?
O80 Zn3 O4 101.0(3) . . ?
O4 Zn3 O66 87.4(2) . . ?
O4 Zn3 O79 158.7(3) . 4_566 ?
O4 Zn3 O62 88.1(2) . 4_576 ?
O4 Zn3 Zn2 79.3(2) . . ?
O3 Zn1 O1 160.1(3) 3_466 . ?
O3 Zn1 Zn1 82.3(2) 3_466 3_466 ?
O15 Zn1 O3 88.3(2) 4_576 3_466 ?
O15 Zn1 N16B 103.0(5) 4_576 . ?
O15 Zn1 N16A 97.3(5) 4_576 . ?
O15 Zn1 O1 87.1(2) 4_576 . ?
O15 Zn1 O16 158.6(3) 4_576 2_445 ?
O15 Zn1 Zn1 79.3(2) 4_576 3_466 ?
N16B Zn1 O3 104.7(5) . 3_466 ?
N16B Zn1 O1 95.1(5) . . ?
N16B Zn1 O16 98.3(5) . 2_445 ?
N16B Zn1 Zn1 172.5(4) . 3_466 ?
N16A Zn1 O3 105.1(5) . 3_466 ?
N16A Zn1 N16B 5.7(7) . . ?
N16A Zn1 O1 94.7(5) . . ?
N16A Zn1 O16 104.0(5) . 2_445 ?
N16A Zn1 Zn1 171.9(4) . 3_466 ?
O1 Zn1 Zn1 77.8(2) . 3_466 ?
O16 Zn1 O3 88.0(2) 2_445 3_466 ?
O16 Zn1 O1 89.2(2) 2_445 . ?
O16 Zn1 Zn1 79.3(2) 2_445 3_466 ?
C49 O4 Zn3 129.2(7) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C33A H33A O40A 0.93 2.28 2.83(4) 117.2 .

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
O66 C65 C67 C68 8.1(12) . . . . ?
O66 C65 C67 C72 -171.1(8) . . . . ?
O79 C77 C75 C74 170.3(9) . . . . ?
O79 C77 C75 C76 -16.7(13) . . . . ?
O78 C77 C75 C74 -9.2(13) . . . . ?
O78 C77 C75 C76 163.8(9) . . . . ?
O62 C61 C59 C60 2.4(14) . . . . ?
O62 C61 C59 C58 -177.4(9) . . . . ?
C77 C75 C76 C70 -177.2(8) . . . . ?
O64 C65 C67 C68 -171.3(8) . . . . ?
O64 C65 C67 C72 9.5(13) . . . . ?
C69 C70 C76 C75 -176.4(8) . . . . ?
C69 C70 C71 C73 178.9(10) . . . . ?
C69 C70 C71 C72 -0.2(14) . . . . ?
C69 C68 C67 C65 179.7(8) . . . . ?
C69 C68 C67 C72 -1.2(13) . . . . ?
O63 C61 C59 C60 -174.0(9) . . . . ?
O63 C61 C59 C58 6.2(14) . . . . ?
C54 C55 C57 C58 -2.5(15) . . . . ?
C54 C53 C52 C51 -2.7(14) . . . . ?
C51 C56 C55 C54 0.5(15) . . . . ?
C51 C56 C55 C57 179.4(10) . . . . ?
C51 C49 O4 Zn3 179.2(6) . . . . ?
O48 C49 O4 Zn3 -1.6(14) . . . . ?
C70 C69 C68 C67 3.5(13) . . . . ?
C74 C75 C76 C70 -4.3(14) . . . . ?
C74 C73 C71 C70 -1(2) . . . . ?
C74 C73 C71 C72 178.2(12) . . . . ?
C75 C74 C73 C71 -1(2) . . . . ?
C56 C51 C49 O48 -4.9(14) . . . . ?
C56 C51 C49 O4 174.4(9) . . . . ?
C56 C51 C52 C53 3.6(15) . . . . ?
C56 C55 C57 C58 178.6(9) . . . . ?
C73 C74 C75 C77 176.2(11) . . . . ?
C73 C74 C75 C76 3.3(17) . . . . ?
C61 C59 C60 C54 175.2(9) . . . . ?
C61 C59 C58 C57 -176.6(9) . . . . ?
C55 C54 C60 C59 2.7(15) . . . . ?
C55 C54 C53 C52 0.9(15) . . . . ?
C55 C57 C58 C59 0.1(15) . . . . ?
C76 C70 C71 C73 -0.2(15) . . . . ?
C76 C70 C71 C72 -179.3(9) . . . . ?
C65 C67 C72 C71 177.5(8) . . . . ?
C60 C54 C55 C56 -179.8(9) . . . . ?
C60 C54 C55 C57 1.2(14) . . . . ?
C60 C54 C53 C52 -178.9(9) . . . . ?
C60 C59 C58 C57 3.6(15) . . . . ?
C53 C54 C55 C56 0.4(14) . . . . ?
C53 C54 C55 C57 -178.6(9) . . . . ?
C53 C54 C60 C59 -177.5(10) . . . . ?
C68 C69 C70 C76 176.4(8) . . . . ?
C68 C69 C70 C71 -2.7(13) . . . . ?
C68 C67 C72 C71 -1.7(14) . . . . ?
C49 C51 C56 C55 178.8(9) . . . . ?
C49 C51 C52 C53 -177.7(8) . . . . ?
C67 C72 C71 C70 2.3(14) . . . . ?
C67 C72 C71 C73 -176.8(11) . . . . ?
C52 C51 C56 C55 -2.5(16) . . . . ?
C52 C51 C49 O48 176.4(8) . . . . ?
C52 C51 C49 O4 -4.4(13) . . . . ?
C58 C59 C60 C54 -5.0(15) . . . . ?
C71 C70 C76 C75 2.7(13) . . . . ?
C21A N16B C17A C18A 0.0 . . . . ?
C21A N16B C17A N16A 95(8) . . . . ?
C21A N16B C17A C18B -11.0(11) . . . . ?
C21A N16B C21B C20A -50.4(13) . . . . ?
C21A N16B C21B C20B -73(2) . . . . ?
C21A N16B C21B N16A -167(7) . . . . ?
C21A N16B C17B C18A 29(3) . . . . ?
C21A N16B C17B N16A 102(7) . . . . ?
C21A N16B C17B C18B 13.4(17) . . . . ?
C21A C20A C19B C18A 21(2) . . . . ?
C21A C20A C19B C15 166.0(11) . . . . ?
C21A C20A C19B C20B -78(2) . . . . ?
C21A C20A C19B C18B 34.1(16) . . . . ?
C21A C20A C20B C19A 120.08(16) . . . . ?
C21A C20A C20B C19B 124.2(9) . . . . ?
C21A C20A C20B C21B 3.9(9) . . . . ?
C21A C20A C21B N16B 59.1(16) . . . . ?
C21A C20A C21B C20B -171(2) . . . . ?
C21A C20A C21B N16A 67(2) . . . . ?
C21A C20B C21B N16B 66.6(17) . . . . ?
C21A C20B C21B C20A 7.7(18) . . . . ?
C21A C20B C21B N16A 75.9(17) . . . . ?
C21A C21B N16A C17A 93(3) . . . . ?
C21A C21B N16A C17B 78.3(19) . . . . ?
C21A C21B N16A Zn1 -104(2) . . . . ?
C21A N16A C17B N16B -66(7) . . . . ?
C21A N16A C17B C18A 46.1(18) . . . . ?
C21A N16A C17B C18B 29.9(9) . . . . ?
N16B C21A C20A C19A 0.0 . . . . ?
N16B C21A C20A C19B -11.9(13) . . . . ?
N16B C21A C20A C20B -87.6(17) . . . . ?
N16B C21A C20A C21B -79.8(19) . . . . ?
N16B C21A C20B C19A 55.1(14) . . . . ?
N16B C21A C20B C20A 107.2(15) . . . . ?
N16B C21A C20B C19B 52.0(12) . . . . ?
N16B C21A C20B C21B -64.5(19) . . . . ?
N16B C21A C21B C20A 119.6(4) . . . . ?
N16B C21A C21B C20B 123.5(8) . . . . ?
N16B C21A C21B N16A 1.9(10) . . . . ?
N16B C21A N16A C17A 90(8) . . . . ?
N16B C21A N16A C21B -166(7) . . . . ?
N16B C21A N16A C17B 79(8) . . . . ?
N16B C21A N16A Zn1 -72(8) . . . . ?
N16B C17A C18A C19A 0.0 . . . . ?
N16B C17A C18A C19B 9.7(11) . . . . ?
N16B C17A C18A C17B -73(4) . . . . ?
N16B C17A N16A C21A -71(7) . . . . ?
N16B C17A N16A C21B -104(8) . . . . ?
N16B C17A N16A C17B -19(12) . . . . ?
N16B C17A N16A Zn1 93(8) . . . . ?
N16B C17A C18B C19A 27(3) . . . . ?
N16B C17A C18B C19B 34.6(16) . . . . ?
N16B C17A C18B C17B -70(4) . . . . ?
N16B C21B N16A C21A 13(7) . . . . ?
N16B C21B N16A C17A 106(9) . . . . ?
N16B C21B N16A C17B 91(8) . . . . ?
N16B C21B N16A Zn1 -92(8) . . . . ?
N16B C17B C18B C17A 92(5) . . . . ?
N16B C17B C18B C19A 1(2) . . . . ?
N16B C17B C18B C19B 9.6(12) . . . . ?
C17A N16B C21B C21A 105.9(16) . . . . ?
C17A N16B C21B C20A 55.4(13) . . . . ?
C17A N16B C21B C20B 32.7(16) . . . . ?
C17A N16B C21B N16A -61(8) . . . . ?
C17A N16B C17B C18A -90(5) . . . . ?
C17A N16B C17B N16A -18(11) . . . . ?
C17A N16B C17B C18B -106(5) . . . . ?
C17A C18A C19A C20A 0.0 . . . . ?
C17A C18A C19A C15 -177.7(13) . . . . ?
C17A C18A C19A C20B 29.5(9) . . . . ?
C17A C18A C19A C18B -88(6) . . . . ?
C17A C18A C19B C20A -20(2) . . . . ?
C17A C18A C19B C15 -170.0(8) . . . . ?
C17A C18A C19B C20B 13.7(17) . . . . ?
C17A C18A C19B C18B -94(5) . . . . ?
C17A C18A C17B N16B 84(5) . . . . ?
C17A C18A C17B N16A 75(4) . . . . ?
C17A C18A C17B C18B 164(4) . . . . ?
C17A N16A C17B N16B 162(11) . . . . ?
C17A N16A C17B C18A -86(5) . . . . ?
C17A N16A C17B C18B -102(6) . . . . ?
C18A C17A N16A C21A 18(2) . . . . ?
C18A C17A N16A C21B -15(2) . . . . ?
C18A C17A N16A C17B 71(5) . . . . ?
C18A C17A N16A Zn1 -177.9(5) . . . . ?
C18A C17A C18B C19A -102(5) . . . . ?
C18A C17A C18B C19B -94(4) . . . . ?
C18A C17A C18B C17B 161(5) . . . . ?
C18A C19A C20A C21A 0.0 . . . . ?
C18A C19A C20A C19B 107(7) . . . . ?
C18A C19A C20A C20B 84(2) . . . . ?
C18A C19A C20A C21B 27.4(9) . . . . ?
C18A C19A C15 N23B -32.2(19) . . . . ?
C18A C19A C15 O24B 179.1(17) . . . . ?
C18A C19A C15 C19B -119(6) . . . . ?
C18A C19A C15 N23A -177(4) . . . . ?
C18A C19A C15 O24A -3(2) . . . . ?
C18A C19A C20B C21A -54.3(13) . . . . ?
C18A C19A C20B C20A -109.6(18) . . . . ?
C18A C19A C20B C19B 102(9) . . . . ?
C18A C19A C20B C21B -27.7(14) . . . . ?
C18A C19A C18B C17A 71(5) . . . . ?
C18A C19A C18B C19B 17(12) . . . . ?
C18A C19A C18B C17B 85(6) . . . . ?
C18A C19B C20B C21A -42.3(16) . . . . ?
C18A C19B C20B C19A -66(8) . . . . ?
C18A C19B C20B C20A -97(3) . . . . ?
C18A C19B C20B C21B -13.5(12) . . . . ?
C18A C19B C18B C17A 66(5) . . . . ?
C18A C19B C18B C19A -163(11) . . . . ?
C18A C19B C18B C17B 79(5) . . . . ?
C18A C17B C18B C17A -17(4) . . . . ?
C18A C17B C18B C19A -108(5) . . . . ?
C18A C17B C18B C19B -99(4) . . . . ?
C19A C18A C19B C20A 87(6) . . . . ?
C19A C18A C19B C15 -62(5) . . . . ?
C19A C18A C19B C20B 121(6) . . . . ?
C19A C18A C19B C18B 14(10) . . . . ?
C19A C18A C17B N16B -30(3) . . . . ?
C19A C18A C17B N16A -39.0(18) . . . . ?
C19A C18A C17B C18B 50(3) . . . . ?
C19A C20A C19B C18A -58(6) . . . . ?
C19A C20A C19B C15 87(6) . . . . ?
C19A C20A C19B C20B -157(5) . . . . ?
C19A C20A C19B C18B -45(6) . . . . ?
C19A C20A C20B C21A -120.08(16) . . . . ?
C19A C20A C20B C19B 4.1(10) . . . . ?
C19A C20A C20B C21B -116.2(10) . . . . ?
C19A C20A C21B C21A -112.5(16) . . . . ?
C19A C20A C21B N16B -53.5(13) . . . . ?
C19A C20A C21B C20B 76.4(18) . . . . ?
C19A C20A C21B N16A -45.8(11) . . . . ?
C19A C15 O24B C25A 175(3) . . . . ?
C19A C15 C19B C18A 48(5) . . . . ?
C19A C15 C19B C20A -99(6) . . . . ?
C19A C15 C19B C20B -136(6) . . . . ?
C19A C15 C19B C18B 35(6) . . . . ?
C19A C15 N23A C25A -179(4) . . . . ?
C19A C15 O24A N23B -82(5) . . . . ?
C19A C15 O24A C25B -143(2) . . . . ?
C19A C20B C21B C21A -69(2) . . . . ?
C19A C20B C21B N16B -2.9(18) . . . . ?
C19A C20B C21B C20A -61.8(14) . . . . ?
C19A C20B C21B N16A 6.4(11) . . . . ?
C20A C21A N16B C17A 0.0 . . . . ?
C20A C21A N16B C21B 89.6(19) . . . . ?
C20A C21A N16B C17B -13.0(12) . . . . ?
C20A C21A N16B Zn1 172.0(11) . . . . ?
C20A C21A C20B C19A -52.1(12) . . . . ?
C20A C21A C20B C19B -55.2(16) . . . . ?
C20A C21A C20B C21B -171.7(18) . . . . ?
C20A C21A C21B N16B -119.6(4) . . . . ?
C20A C21A C21B C20B 3.9(9) . . . . ?
C20A C21A C21B N16A -117.7(10) . . . . ?
C20A C21A N16A C17A -18(2) . . . . ?
C20A C21A N16A C21B 86(2) . . . . ?
C20A C21A N16A C17B -28.9(15) . . . . ?
C20A C21A N16A Zn1 179.9(6) . . . . ?
C20A C19A C15 N23B 150.1(15) . . . . ?
C20A C19A C15 O24B 1(2) . . . . ?
C20A C19A C15 C19B 63(6) . . . . ?
C20A C19A C15 N23A 6(4) . . . . ?
C20A C19A C15 O24A 179.0(14) . . . . ?
C20A C19A C20B C21A 55.3(14) . . . . ?
C20A C19A C20B C19B -148(8) . . . . ?
C20A C19A C20B C21B 82(2) . . . . ?
C20A C19A C18B C17A -28(3) . . . . ?
C20A C19A C18B C19B -82(7) . . . . ?
C20A C19A C18B C17B -15(2) . . . . ?
C20A C19B C20B C21A 54.4(16) . . . . ?
C20A C19B C20B C19A 30(7) . . . . ?
C20A C19B C20B C21B 83(2) . . . . ?
C20A C19B C18B C17A -45.5(16) . . . . ?
C20A C19B C18B C19A 85(7) . . . . ?
C20A C19B C18B C17B -32.7(10) . . . . ?
C20A C20B C21B C21A -7.7(18) . . . . ?
C20A C20B C21B N16B 59(2) . . . . ?
C20A C20B C21B N16A 68.2(16) . . . . ?
C20A C21B N16A C21A -53.0(15) . . . . ?
C20A C21B N16A C17A 40.4(17) . . . . ?
C20A C21B N16A C17B 25.3(8) . . . . ?
C20A C21B N16A Zn1 -157.5(10) . . . . ?
C83 N82 C81 O80 7.3(18) . . . . ?
N23B C15 O24B C25A 27(5) . . . . ?
N23B C15 C19B C18A -49(2) . . . . ?
N23B C15 C19B C20A 164.5(18) . . . . ?
N23B C15 C19B C20B 126.6(16) . . . . ?
N23B C15 C19B C18B -61.4(17) . . . . ?
N23B C15 N23A C25A 43(6) . . . . ?
N23B C15 O24A C25B -62(4) . . . . ?
N23B C25B C26B C27B 175(2) . . . . ?
N23B C25B O24A C15 75(4) . . . . ?
C15 C19A C20A C21A 177.6(13) . . . . ?
C15 C19A C20A C19B -75(6) . . . . ?
C15 C19A C20A C20B -98(2) . . . . ?
C15 C19A C20A C21B -154.9(14) . . . . ?
C15 C19A C20B C21A 153.4(13) . . . . ?
C15 C19A C20B C20A 98(2) . . . . ?
C15 C19A C20B C19B -50(8) . . . . ?
C15 C19A C20B C21B -180.0(9) . . . . ?
C15 C19A C18B C17A 168.1(14) . . . . ?
C15 C19A C18B C19B 114(8) . . . . ?
C15 C19A C18B C17B -178.3(9) . . . . ?
C15 N23B C25B C30B -8(3) . . . . ?
C15 N23B C25B C26B 176.9(18) . . . . ?
C15 N23B C25B O24A -53(3) . . . . ?
C15 N23B O24A C25B 129.6(16) . . . . ?
C15 O24B C25A N23A -160(16) . . . . ?
C15 O24B C25A C30A -8(5) . . . . ?
C15 O24B C25A C26A 155(3) . . . . ?
C15 C19B C20B C21A 142.4(16) . . . . ?
C15 C19B C20B C19A 118(9) . . . . ?
C15 C19B C20B C20A 88(2) . . . . ?
C15 C19B C20B C21B 171.1(16) . . . . ?
C15 C19B C18B C17A 174.0(16) . . . . ?
C15 C19B C18B C19A -56(7) . . . . ?
C15 C19B C18B C17B -173.2(12) . . . . ?
C15 N23A C25A O24B 12(9) . . . . ?
C15 N23A C25A C30A -21(7) . . . . ?
C15 N23A C25A C26A 152(4) . . . . ?
O24B C15 C19B C18A 171.2(18) . . . . ?
O24B C15 C19B C20A 25(3) . . . . ?
O24B C15 C19B C20B -13(2) . . . . ?
O24B C15 C19B C18B 158.7(16) . . . . ?
O24B C15 N23A C25A -12(10) . . . . ?
O24B C15 O24A N23B 96(5) . . . . ?
O24B C15 O24A C25B 34(3) . . . . ?
O24B C25A C30A C29B 77(5) . . . . ?
O24B C25A C30A C30B 31(3) . . . . ?
O24B C25A C30A C29A 164(3) . . . . ?
O24B C25A C26A C27A -162(3) . . . . ?
C84 N82 C81 O80 177.2(11) . . . . ?
C28B C29B C30B C25B 4.1 . . . . ?
C28B C29B C30B C30A 131(2) . . . . ?
C28B C29B C30B C29A 146.0(15) . . . . ?
C28B C29B C31B C32B -0.5(11) . . . . ?
C28B C29B C31B O47B -177.3(8) . . . . ?
C28B C29B C31B C31A -56(2) . . . . ?
C28B C29B C31B O47A -15.5(16) . . . . ?
C28B C29B C31B C32A -77(3) . . . . ?
C28B C29B C31B C29A -138.1(16) . . . . ?
C28B C29B C31A C32B 51.6(17) . . . . ?
C28B C29B C31A O47B 151.7(13) . . . . ?
C28B C29B C31A C31B 128(2) . . . . ?
C28B C29B C31A O47A 6.0(13) . . . . ?
C28B C29B C31A C32A 157(3) . . . . ?
C28B C29B C31A C29A -155.2(15) . . . . ?
C28B C29B O47A C32B 138(4) . . . . ?
C28B C29B O47A C37B 58(3) . . . . ?
C28B C29B O47A C31B 158(2) . . . . ?
C28B C29B O47A C31A -171(2) . . . . ?
C28B C29B C30A C30B -80(3) . . . . ?
C28B C29B C30A C25A -141(4) . . . . ?
C28B C29B C30A C29A 121(2) . . . . ?
C28B C29B C29A C30B -130.8(15) . . . . ?
C28B C29B C29A O47B 101(2) . . . . ?
C28B C29B C29A C31B 82(2) . . . . ?
C28B C29B C29A C31A 41(2) . . . . ?
C28B C29B C29A C30A -117.7(19) . . . . ?
C28B C29B C29A C28A 114(4) . . . . ?
C28B C37B C36B C35B -173.6(16) . . . . ?
C28B C37B O47A C29B -52(2) . . . . ?
C28B C37B O47A C32B -152(3) . . . . ?
C28B C37B O47A C31B -123(4) . . . . ?
C28B C37B O47A C31A -152(5) . . . . ?
C29B C28B C27B C26B 1.8 . . . . ?
C29B C28B C37B C32B 10.0(13) . . . . ?
C29B C28B C37B C36B -175.7(9) . . . . ?
C29B C28B C37B O47A 36(3) . . . . ?
C29B C28B O47A C32B -99(4) . . . . ?
C29B C28B O47A C37B -144(2) . . . . ?
C29B C28B O47A C31B -21.6(19) . . . . ?
C29B C28B O47A C31A 11(2) . . . . ?
C29B C30B C25B N23B -177(2) . . . . ?
C29B C30B C25B C26B -2.1 . . . . ?
C29B C30B C25B O24A -157.9(18) . . . . ?
C29B C30B C30A C25A 158.5(19) . . . . ?
C29B C30B C30A C29A 18.2(15) . . . . ?
C29B C31B C31A C32B 113.2(15) . . . . ?
C29B C31B C31A O47B -124(3) . . . . ?
C29B C31B C31A O47A 62(2) . . . . ?
C29B C31B C31A C32A -164.6(16) . . . . ?
C29B C31B C31A C29A -68.6(14) . . . . ?
C29B C31B O47A C28B 24(2) . . . . ?
C29B C31B O47A C32B 159(2) . . . . ?
C29B C31B O47A C37B 128(3) . . . . ?
C29B C31B O47A C31A -97(3) . . . . ?
C29B C31B C32A C32B 86(2) . . . . ?
C29B C31B C32A O47B -127(3) . . . . ?
C29B C31B C32A C31A 20(2) . . . . ?
C29B C31B C32A C37A -99(2) . . . . ?
C29B C31B C32A C33A 113(2) . . . . ?
C29B C31B C29A C30B -19.6(7) . . . . ?
C29B C31B C29A O47B -150.7(15) . . . . ?
C29B C31B C29A C31A 70(2) . . . . ?
C29B C31B C29A C30A -24.4(18) . . . . ?
C29B C31B C29A C28A -167.1(17) . . . . ?
C29B C31A O47A C28B -11(3) . . . . ?
C29B C31A O47A C32B 130(3) . . . . ?
C29B C31A O47A C37B 130(5) . . . . ?
C29B C31A O47A C31B 67(3) . . . . ?
C29B C31A C32A C32B -114(4) . . . . ?
C29B C31A C32A O47B -7(3) . . . . ?
C29B C31A C32A C31B -30(3) . . . . ?
C29B C31A C32A C37A 41(3) . . . . ?
C29B C31A C32A C33A -144(3) . . . . ?
C29B C31A C29A C30B 4.9(9) . . . . ?
C29B C31A C29A O47B -112(2) . . . . ?
C29B C31A C29A C31B -85(2) . . . . ?
C29B C31A C29A C30A 24(2) . . . . ?
C29B C31A C29A C28A -154(2) . . . . ?
C29B C30A C29A C30B 13.3(11) . . . . ?
C29B C30A C29A O47B 75(2) . . . . ?
C29B C30A C29A C31B 21.3(16) . . . . ?
C29B C30A C29A C31A -20.0(17) . . . . ?
C29B C30A C29A C28A 158(2) . . . . ?
C29B C29A C28A O47B -15(4) . . . . ?
C29B C29A C28A C37A -63(4) . . . . ?
C29B C29A C28A C27A 119(4) . . . . ?
C30B C29B C31B C32B -177.0(13) . . . . ?
C30B C29B C31B O47B 6.2(12) . . . . ?
C30B C29B C31B C31A 128(2) . . . . ?
C30B C29B C31B O47A 168(2) . . . . ?
C30B C29B C31B C32A 106(3) . . . . ?
C30B C29B C31B C29A 45.4(17) . . . . ?
C30B C29B C31A C32B -166.5(17) . . . . ?
C30B C29B C31A O47B -66(3) . . . . ?
C30B C29B C31A C31B -90(3) . . . . ?
C30B C29B C31A O47A 148(3) . . . . ?
C30B C29B C31A C32A -61(4) . . . . ?
C30B C29B C31A C29A -13(2) . . . . ?
C30B C29B O47A C28B 46(5) . . . . ?
C30B C29B O47A C32B -175(3) . . . . ?
C30B C29B O47A C37B 104(5) . . . . ?
C30B C29B O47A C31B -156(4) . . . . ?
C30B C29B O47A C31A -125(4) . . . . ?
C30B C29B C30A C25A -61(4) . . . . ?
C30B C29B C30A C29A -159.3(18) . . . . ?
C30B C29B C29A O47B -128.6(15) . . . . ?
C30B C29B C29A C31B -147.0(13) . . . . ?
C30B C29B C29A C31A 172.0(15) . . . . ?
C30B C29B C29A C30A 13.1(12) . . . . ?
C30B C29B C29A C28A -115(4) . . . . ?
C30B C25B C26B C27B -0.1 . . . . ?
C30B C25B O24A N23B -145(4) . . . . ?
C30B C25B O24A C15 -70(2) . . . . ?
C30B C30A C29A C29B -13.3(11) . . . . ?
C30B C30A C29A O47B 62(3) . . . . ?
C30B C30A C29A C31B 8(2) . . . . ?
C30B C30A C29A C31A -33(2) . . . . ?
C30B C30A C29A C28A 145(3) . . . . ?
C30B C29A C28A O47B -96(3) . . . . ?
C30B C29A C28A C37A -144(3) . . . . ?
C30B C29A C28A C27A 38(2) . . . . ?
C25B N23B C15 C19A 178(2) . . . . ?
C25B N23B C15 O24B -32(3) . . . . ?
C25B N23B C15 C19B -172(2) . . . . ?
C25B N23B C15 N23A -46(4) . . . . ?
C25B N23B C15 O24A 66(4) . . . . ?
C25B N23B O24A C15 -129.6(16) . . . . ?
C25B C30B C30A C29B 133.5(12) . . . . ?
C25B C30B C30A C25A -68(2) . . . . ?
C25B C30B C30A C29A 151.7(12) . . . . ?
C25B C26B C27B C28B 0.0 . . . . ?
C26B C25B O24A N23B 61(4) . . . . ?
C26B C25B O24A C15 136(2) . . . . ?
C27B C28B C29B C30B -3.9 . . . . ?
C27B C28B C29B C31B 179.2(9) . . . . ?
C27B C28B C29B C31A 150.6(15) . . . . ?
C27B C28B C29B O47A 157(3) . . . . ?
C27B C28B C29B C30A 42.6(19) . . . . ?
C27B C28B C29B C29A 116(2) . . . . ?
C27B C28B C37B C32B -176.1(11) . . . . ?
C27B C28B C37B C36B -2(2) . . . . ?
C27B C28B C37B O47A -150(3) . . . . ?
C27B C28B O47A C29B -109(4) . . . . ?
C27B C28B O47A C32B 151(3) . . . . ?
C27B C28B O47A C37B 107(5) . . . . ?
C27B C28B O47A C31B -131(4) . . . . ?
C27B C28B O47A C31A -98(5) . . . . ?
C33B C32B C37B C28B 175.2(12) . . . . ?
C33B C32B C37B C36B 0.0 . . . . ?
C33B C32B C37B O47A 154(2) . . . . ?
C33B C32B C31B C29B -179.2(8) . . . . ?
C33B C32B C31B O47B -2.4(12) . . . . ?
C33B C32B C31B C31A -122(2) . . . . ?
C33B C32B C31B O47A -162.2(19) . . . . ?
C33B C32B C31B C32A -44.0(13) . . . . ?
C33B C32B C31B C29A -119(2) . . . . ?
C33B C32B C31A C29B 160.6(13) . . . . ?
C33B C32B C31A O47B 62(2) . . . . ?
C33B C32B C31A C31B 85(2) . . . . ?
C33B C32B C31A O47A -149(2) . . . . ?
C33B C32B C31A C32A 11.9(18) . . . . ?
C33B C32B C31A C29A 81(5) . . . . ?
C33B C32B O47A C28B -118(5) . . . . ?
C33B C32B O47A C29B 158(3) . . . . ?
C33B C32B O47A C37B -70(4) . . . . ?
C33B C32B O47A C31B 140(4) . . . . ?
C33B C32B O47A C31A 110(4) . . . . ?
C33B C34B N38B C39B -17.6(12) . . . . ?
C33B C33A C34A C35A 136(2) . . . . ?
C33B C33A C34A N38A -28(2) . . . . ?
C32B C33B C34B C35B 0.0 . . . . ?
C32B C33B C34B N38B -179.3(4) . . . . ?
C32B C33B C33A C32A -19.6(8) . . . . ?
C32B C33B C33A C34A -162.5(16) . . . . ?
C32B C37B C36B C35B 0.0 . . . . ?
C32B C37B O47A C28B 152(3) . . . . ?
C32B C37B O47A C29B 100(3) . . . . ?
C32B C37B O47A C31B 28.8(15) . . . . ?
C32B C37B O47A C31A 0(2) . . . . ?
C32B C31B C31A C29B -113.2(15) . . . . ?
C32B C31B C31A O47B 123(3) . . . . ?
C32B C31B C31A O47A -51(2) . . . . ?
C32B C31B C31A C32A 82.3(16) . . . . ?
C32B C31B C31A C29A 178.3(17) . . . . ?
C32B C31B O47A C28B -135(4) . . . . ?
C32B C31B O47A C29B -159(2) . . . . ?
C32B C31B O47A C37B -31.4(17) . . . . ?
C32B C31B O47A C31A 104(3) . . . . ?
C32B C31B C32A O47B 147.6(17) . . . . ?
C32B C31B C32A C31A -65.4(19) . . . . ?
C32B C31B C32A C37A 174.9(12) . . . . ?
C32B C31B C32A C33A 27.6(17) . . . . ?
C32B C31B C29A C29B -73(3) . . . . ?
C32B C31B C29A C30B -92(2) . . . . ?
C32B C31B C29A O47B 137(3) . . . . ?
C32B C31B C29A C31A -2(2) . . . . ?
C32B C31B C29A C30A -97(3) . . . . ?
C32B C31B C29A C28A 120(2) . . . . ?
C32B C31A O47A C28B -141(5) . . . . ?
C32B C31A O47A C29B -130(3) . . . . ?
C32B C31A O47A C37B 0(2) . . . . ?
C32B C31A O47A C31B -63(3) . . . . ?
C32B C31A C32A O47B 107.2(19) . . . . ?
C32B C31A C32A C31B 84(2) . . . . ?
C32B C31A C32A C37A 155.4(15) . . . . ?
C32B C31A C32A C33A -30.1(15) . . . . ?
C32B C31A C29A C29B 89(5) . . . . ?
C32B C31A C29A C30B 94(5) . . . . ?
C32B C31A C29A O47B -23(5) . . . . ?
C32B C31A C29A C31B 4(4) . . . . ?
C32B C31A C29A C30A 114(5) . . . . ?
C32B C31A C29A C28A -64(5) . . . . ?
C32B C32A C33A C33B 13.9(5) . . . . ?
C32B C32A C33A C34A 164.1(12) . . . . ?
C37B C28B C29B C30B 171.3(16) . . . . ?
C37B C28B C29B C31B -5.6(14) . . . . ?
C37B C28B C29B C31A -34.3(14) . . . . ?
C37B C28B C29B O47A -28(2) . . . . ?
C37B C28B C29B C30A -142(2) . . . . ?
C37B C28B C29B C29A -69(2) . . . . ?
C37B C28B C27B C26B -172(2) . . . . ?
C37B C28B O47A C29B 144(2) . . . . ?
C37B C28B O47A C32B 44(3) . . . . ?
C37B C28B O47A C31B 122(4) . . . . ?
C37B C28B O47A C31A 154(4) . . . . ?
C37B C32B C31B C29B 7.5(10) . . . . ?
C37B C32B C31B O47B -175.7(7) . . . . ?
C37B C32B C31B C31A 65(2) . . . . ?
C37B C32B C31B O47A 24.5(17) . . . . ?
C37B C32B C31B C32A 142.7(11) . . . . ?
C37B C32B C31B C29A 67(2) . . . . ?
C37B C32B C31A C29B -50.6(17) . . . . ?
C37B C32B C31A O47B -149.5(11) . . . . ?
C37B C32B C31A C31B -125.8(19) . . . . ?
C37B C32B C31A O47A 0.0(13) . . . . ?
C37B C32B C31A C32A 160.7(9) . . . . ?
C37B C32B C31A C29A -130(5) . . . . ?
C37B C32B O47A C28B -49(3) . . . . ?
C37B C32B O47A C29B -132(3) . . . . ?
C37B C32B O47A C31B -150.8(19) . . . . ?
C37B C32B O47A C31A -180.0(18) . . . . ?
C37B C36B C35B C34B 0.0 . . . . ?
C36B C37B O47A C28B -103(5) . . . . ?
C36B C37B O47A C29B -156(3) . . . . ?
C36B C37B O47A C32B 105(4) . . . . ?
C36B C37B O47A C31B 133(4) . . . . ?
C36B C37B O47A C31A 105(5) . . . . ?
C36B C35B C34B C33B 0.0 . . . . ?
C36B C35B C34B N38B 179.4(3) . . . . ?
C35B C34B N38B C39B 163.1(12) . . . . ?
C34B C33B C32B C37B 0.0 . . . . ?
C34B C33B C32B C31B -173.2(11) . . . . ?
C34B C33B C32B C31A 143.9(19) . . . . ?
C34B C33B C32B O47A 54(4) . . . . ?
C34B C33B C32B C32A 153.4(10) . . . . ?
C34B C33B C33A C32A -155.1(11) . . . . ?
C34B C33B C33A C34A 62(2) . . . . ?
C34B N38B C39B C41B 167.9(9) . . . . ?
C34B N38B C39B O40B -16(3) . . . . ?
C34B N38B C39B C39A 88.8(17) . . . . ?
O47B C31B C31A C29B 124(3) . . . . ?
O47B C31B C31A C32B -123(3) . . . . ?
O47B C31B C31A O47A -174(3) . . . . ?
O47B C31B C31A C32A -41(3) . . . . ?
O47B C31B C31A C29A 55(3) . . . . ?
O47B C31B O47A C28B 139(8) . . . . ?
O47B C31B O47A C29B 114(9) . . . . ?
O47B C31B O47A C32B -87(9) . . . . ?
O47B C31B O47A C37B -118(9) . . . . ?
O47B C31B O47A C31A 17(8) . . . . ?
O47B C31B C32A C32B -147.6(17) . . . . ?
O47B C31B C32A C31A 147(2) . . . . ?
O47B C31B C32A C37A 27.3(16) . . . . ?
O47B C31B C32A C33A -120(2) . . . . ?
O47B C31B C29A C29B 150.7(15) . . . . ?
O47B C31B C29A C30B 131.1(17) . . . . ?
O47B C31B C29A C31A -139(2) . . . . ?
O47B C31B C29A C30A 126(2) . . . . ?
O47B C31B C29A C28A -16.4(15) . . . . ?
O47B C31A O47A C28B -83(5) . . . . ?
O47B C31A O47A C29B -72(3) . . . . ?
O47B C31A O47A C32B 58(3) . . . . ?
O47B C31A O47A C37B 58(5) . . . . ?
O47B C31A O47A C31B -5(2) . . . . ?
O47B C31A C32A C32B -107.2(19) . . . . ?
O47B C31A C32A C31B -22.9(18) . . . . ?
O47B C31A C32A C37A 48.2(14) . . . . ?
O47B C31A C32A C33A -137.4(14) . . . . ?
O47B C31A C29A C29B 112(2) . . . . ?
O47B C31A C29A C30B 117(2) . . . . ?
O47B C31A C29A C31B 27.0(17) . . . . ?
O47B C31A C29A C30A 137(2) . . . . ?
O47B C31A C29A C28A -41.3(17) . . . . ?
O47B C37A C32A C32B -12(3) . . . . ?
O47B C37A C32A C31B -20.9(12) . . . . ?
O47B C37A C32A C31A -54.2(14) . . . . ?
O47B C37A C32A C33A 131.1(13) . . . . ?
O47B C37A C28A C29A 53.5(16) . . . . ?
O47B C37A C28A C27A -129(3) . . . . ?
O47B C32A C33A C33B -70(2) . . . . ?
O47B C32A C33A C34A 80(2) . . . . ?
O47B C29A C28A C37A -47.5(15) . . . . ?
O47B C29A C28A C27A 135(2) . . . . ?
O47B C28A C27A C26A 92(2) . . . . ?
C31B C29B C30B C25B -179.8(11) . . . . ?
C31B C29B C30B C30A -52(2) . . . . ?
C31B C29B C30B C29A -37.8(15) . . . . ?
C31B C29B C31A C32B -77(2) . . . . ?
C31B C29B C31A O47B 23.3(14) . . . . ?
C31B C29B C31A O47A -122(2) . . . . ?
C31B C29B C31A C32A 29(2) . . . . ?
C31B C29B C31A C29A 76(2) . . . . ?
C31B C29B O47A C28B -158(2) . . . . ?
C31B C29B O47A C32B -19.4(17) . . . . ?
C31B C29B O47A C37B -100(3) . . . . ?
C31B C29B O47A C31A 31.3(10) . . . . ?
C31B C29B C30A C30B 142.0(15) . . . . ?
C31B C29B C30A C25A 81(4) . . . . ?
C31B C29B C30A C29A -17.4(13) . . . . ?
C31B C29B C29A C30B 147.0(13) . . . . ?
C31B C29B C29A O47B 18.3(10) . . . . ?
C31B C29B C29A C31A -41.1(14) . . . . ?
C31B C29B C29A C30A 160.0(15) . . . . ?
C31B C29B C29A C28A 32(4) . . . . ?
C31B C32B C37B C28B -11.4(11) . . . . ?
C31B C32B C37B C36B 173.4(11) . . . . ?
C31B C32B C37B O47A -32(2) . . . . ?
C31B C32B C31A C29B 75(2) . . . . ?
C31B C32B C31A O47B -23.7(14) . . . . ?
C31B C32B C31A O47A 126(2) . . . . ?
C31B C32B C31A C32A -74(2) . . . . ?
C31B C32B C31A C29A -4(4) . . . . ?
C31B C32B O47A C28B 102(4) . . . . ?
C31B C32B O47A C29B 18.8(16) . . . . ?
C31B C32B O47A C37B 150.8(19) . . . . ?
C31B C32B O47A C31A -29.2(11) . . . . ?
C31B O47B C37A C36A 139(2) . . . . ?
C31B O47B C37A C32A 32(2) . . . . ?
C31B O47B C37A C28A -95(3) . . . . ?
C31B O47B C32A C32B 25.3(13) . . . . ?
C31B O47B C32A C31A -18.8(14) . . . . ?
C31B O47B C32A C37A -149.4(19) . . . . ?
C31B O47B C32A C33A 105(3) . . . . ?
C31B O47B C29A C29B -24.4(12) . . . . ?
C31B O47B C29A C30B -56.6(15) . . . . ?
C31B O47B C29A C31A 23.1(13) . . . . ?
C31B O47B C29A C30A -93(3) . . . . ?
C31B O47B C29A C28A 161.9(17) . . . . ?
C31B O47B C28A C37A 107(2) . . . . ?
C31B O47B C28A C29A -17.2(18) . . . . ?
C31B O47B C28A C27A -130(2) . . . . ?
C31B C31A O47A C28B -78(4) . . . . ?
C31B C31A O47A C29B -67(3) . . . . ?
C31B C31A O47A C32B 63(3) . . . . ?
C31B C31A O47A C37B 63(5) . . . . ?
C31B C31A C32A C32B -84(2) . . . . ?
C31B C31A C32A O47B 22.9(18) . . . . ?
C31B C31A C32A C37A 71(2) . . . . ?
C31B C31A C32A C33A -114.5(19) . . . . ?
C31B C31A C29A C29B 85(2) . . . . ?
C31B C31A C29A C30B 90(2) . . . . ?
C31B C31A C29A O47B -27.0(17) . . . . ?
C31B C31A C29A C30A 110(3) . . . . ?
C31B C31A C29A C28A -68(2) . . . . ?
C31B C32A C33A C33B -8.0(15) . . . . ?
C31B C32A C33A C34A 142.2(17) . . . . ?
C31B C29A C28A O47B 11.7(11) . . . . ?
C31B C29A C28A C37A -35.7(18) . . . . ?
C31B C29A C28A C27A 146(2) . . . . ?
N38B C39B C39A N38A -125(5) . . . . ?
N38B C39B C39A O40A -5(3) . . . . ?
N38B C39B C39A C41A 106(3) . . . . ?
C41B C42B C43B N44B 0.0 . . . . ?
C41B C42B C43B C43A 72.5(10) . . . . ?
C41B C42B C43B N44A 26.8(11) . . . . ?
C41B C45B C41A C39A -73(3) . . . . ?
C41B C45B C41A C45A -163(6) . . . . ?
C41B C45B C41A C42A 80.3(16) . . . . ?
C41B C45B C46A N44B 3(4) . . . . ?
C41B C45B C46A C45A -104(5) . . . . ?
C41B C45B C46A N44A -33(3) . . . . ?
C41B C39B C39A N38A 128(5) . . . . ?
C41B C39B C39A O40A -112(3) . . . . ?
C41B C39B C39A C41A -1(3) . . . . ?
C41B C45A C41A C45B 15(5) . . . . ?
C41B C45A C41A C39A -80(2) . . . . ?
C41B C45A C41A C42A 83.7(12) . . . . ?
C41B C45A C46A N44B -34.2(19) . . . . ?
C41B C45A C46A C45B 56(5) . . . . ?
C41B C45A C46A N44A -62.8(11) . . . . ?
C41B C41A C42A C43A 62.7(14) . . . . ?
C42B C41B C45B C46B 0.0 . . . . ?
C42B C41B C45B C41A -101.8(10) . . . . ?
C42B C41B C45B C46A -1.1(16) . . . . ?
C42B C41B C39B N38B 28.2(17) . . . . ?
C42B C41B C39B O40B -149.4(15) . . . . ?
C42B C41B C39B C39A 120(3) . . . . ?
C42B C41B C45A C46B 30(3) . . . . ?
C42B C41B C45A C41A -90.1(16) . . . . ?
C42B C41B C45A C46A 29.4(18) . . . . ?
C42B C41B C41A C45B 116.3(5) . . . . ?
C42B C41B C41A C39A -126(3) . . . . ?
C42B C41B C41A C45A 120.0(14) . . . . ?
C42B C41B C41A C42A 0.5(16) . . . . ?
C42B C43B N44B C46B 0.0 . . . . ?
C42B C43B N44B C43A 79.6(9) . . . . ?
C42B C43B N44B N44A 75(3) . . . . ?
C42B C43B N44B C46A 0.9(14) . . . . ?
C42B C43B N44B Zn2 164.8(6) . . . . ?
C42B C43B C43A N44B -121.6(2) . . . . ?
C42B C43B C43A C42A -4.9(13) . . . . ?
C42B C43B C43A N44A -118.9(11) . . . . ?
C42B C43B N44A N44B -117(2) . . . . ?
C42B C43B N44A C46B -55.3(15) . . . . ?
C42B C43B N44A C43A 69.2(10) . . . . ?
C42B C43B N44A C46A -48.5(11) . . . . ?
C42B C43B N44A Zn2 -174.5(6) . . . . ?
C43B N44B C46B C45B 0.0 . . . . ?
C43B N44B C46B C45A 17.3(17) . . . . ?
C43B N44B C46B N44A 82(2) . . . . ?
C43B N44B N44A C46B -121.0(5) . . . . ?
C43B N44B N44A C43A 8(3) . . . . ?
C43B N44B N44A C46A -111.7(11) . . . . ?
C43B N44B N44A Zn2 121.7(12) . . . . ?
C43B N44B C46A C45B -3(4) . . . . ?
C43B N44B C46A C45A 22(2) . . . . ?
C43B N44B C46A N44A 84(2) . . . . ?
C43B C43A N44A N44B -8(3) . . . . ?
C43B C43A N44A C46B 101(2) . . . . ?
C43B C43A N44A C46A 95.1(12) . . . . ?
C43B C43A N44A Zn2 -100.7(14) . . . . ?
C43B N44A C46A N44B -59(2) . . . . ?
C43B N44A C46A C45B 58(3) . . . . ?
C43B N44A C46A C45A 76.7(12) . . . . ?
N44B C43B C43A C42A 116.6(13) . . . . ?
N44B C43B C43A N44A 2.7(11) . . . . ?
N44B C43B N44A C46B 62(2) . . . . ?
N44B C43B N44A C43A -174(3) . . . . ?
N44B C43B N44A C46A 68(3) . . . . ?
N44B C43B N44A Zn2 -58(2) . . . . ?
N44B C46B C45B C41B 0.0 . . . . ?
N44B C46B C45B C41A 64.8(13) . . . . ?
N44B C46B C45B C46A 10(16) . . . . ?
N44B C46B C45A C41B -30(2) . . . . ?
N44B C46B C45A C41A 36(3) . . . . ?
N44B C46B C45A C46A -20(11) . . . . ?
N44B C46B N44A C43B -55.3(17) . . . . ?
N44B C46B N44A C43A -137(3) . . . . ?
N44B C46B N44A C46A -101(9) . . . . ?
N44B C46B N44A Zn2 62.9(18) . . . . ?
N44B C43A N44A C43B 8(3) . . . . ?
N44B C43A N44A C46B 109(5) . . . . ?
N44B C43A N44A C46A 103(4) . . . . ?
N44B C43A N44A Zn2 -93(4) . . . . ?
N44B N44A C46A C45B 118(4) . . . . ?
N44B N44A C46A C45A 136(3) . . . . ?
C46B N44B N44A C43B 121.0(5) . . . . ?
C46B N44B N44A C43A 129(4) . . . . ?
C46B N44B N44A C46A 9.3(14) . . . . ?
C46B N44B N44A Zn2 -117.3(11) . . . . ?
C46B N44B C46A C45B 172(11) . . . . ?
C46B N44B C46A C45A -163(9) . . . . ?
C46B N44B C46A N44A -101(8) . . . . ?
C46B C45B C41A C41B -110.8(7) . . . . ?
C46B C45B C41A C39A 176(3) . . . . ?
C46B C45B C41A C45A 86(7) . . . . ?
C46B C45B C41A C42A -31(2) . . . . ?
C46B C45B C46A N44B -168(19) . . . . ?
C46B C45B C46A C45A 85(16) . . . . ?
C46B C45B C46A N44A 156(18) . . . . ?
C46B C45A C41A C41B -89(2) . . . . ?
C46B C45A C41A C45B -74(6) . . . . ?
C46B C45A C41A C39A -169(3) . . . . ?
C46B C45A C41A C42A -5.4(16) . . . . ?
C46B C45A C46A N44B 155(13) . . . . ?
C46B C45A C46A C45B -114(13) . . . . ?
C46B C45A C46A N44A 127(12) . . . . ?
C46B N44A C46A N44B 77(9) . . . . ?
C46B N44A C46A C45B -166(11) . . . . ?
C46B N44A C46A C45A -147(9) . . . . ?
C45B C41B C42B C43B 0.0 . . . . ?
C45B C41B C39B N38B -166.5(9) . . . . ?
C45B C41B C39B O40B 15.8(17) . . . . ?
C45B C41B C39B C39A -75(3) . . . . ?
C45B C41B C45A C46B -47(3) . . . . ?
C45B C41B C45A C41A -168(4) . . . . ?
C45B C41B C45A C46A -48(4) . . . . ?
C45B C41B C41A C39A 118(3) . . . . ?
C45B C41B C41A C45A 3.7(12) . . . . ?
C45B C41B C41A C42A -115.8(12) . . . . ?
C45B C46B C45A C41B 53(4) . . . . ?
C45B C46B C45A C41A 119(5) . . . . ?
C45B C46B C45A C46A 63(12) . . . . ?
C45B C46B N44A C43B 56.5(15) . . . . ?
C45B C46B N44A N44B 111.8(19) . . . . ?
C45B C46B N44A C43A -26(2) . . . . ?
C45B C46B N44A C46A 11(9) . . . . ?
C45B C46B N44A Zn2 174.7(6) . . . . ?
C45B C41A C42A C43A 11.6(15) . . . . ?
C39B C41B C42B C43B 165.4(9) . . . . ?
C39B C41B C45B C46B -164.9(10) . . . . ?
C39B C41B C45B C41A 93.3(14) . . . . ?
C39B C41B C45B C46A -166(2) . . . . ?
C39B C41B C45A C46B -153.6(13) . . . . ?
C39B C41B C45A C41A 86.0(12) . . . . ?
C39B C41B C45A C46A -154.6(11) . . . . ?
C39B C41B C41A C45B -118.8(15) . . . . ?
C39B C41B C41A C39A -1(4) . . . . ?
C39B C41B C41A C45A -115.1(14) . . . . ?
C39B C41B C41A C42A 125.4(12) . . . . ?
C39B C39A C41A C41B 1(3) . . . . ?
C39B C39A C41A C45B 49(4) . . . . ?
C39B C39A C41A C45A 61(3) . . . . ?
C39B C39A C41A C42A -101(3) . . . . ?
O40B C39B C39A N38A 19(5) . . . . ?
O40B C39B C39A O40A 139(3) . . . . ?
O40B C39B C39A C41A -109(3) . . . . ?
C19B C18A C19A C20A -77(6) . . . . ?
C19B C18A C19A C15 105(6) . . . . ?
C19B C18A C19A C20B -48(5) . . . . ?
C19B C18A C19A C18B -165(10) . . . . ?
C19B C18A C17B N16B -20(3) . . . . ?
C19B C18A C17B N16A -29(2) . . . . ?
C19B C18A C17B C18B 60(3) . . . . ?
C19B C20A C20B C21A -124.2(9) . . . . ?
C19B C20A C20B C19A -4.1(10) . . . . ?
C19B C20A C20B C21B -120.3(8) . . . . ?
C19B C20A C21B C21A -123.5(18) . . . . ?
C19B C20A C21B N16B -64.4(16) . . . . ?
C19B C20A C21B C20B 65.5(16) . . . . ?
C19B C20A C21B N16A -56.8(15) . . . . ?
C19B C15 O24B C25A 165(3) . . . . ?
C19B C15 N23A C25A 173(4) . . . . ?
C19B C15 O24A N23B -71(5) . . . . ?
C19B C15 O24A C25B -133(2) . . . . ?
C19B C20B C21B C21A -75.9(17) . . . . ?
C19B C20B C21B N16B -9.3(12) . . . . ?
C19B C20B C21B C20A -68.2(16) . . . . ?
C19B C20B C21B N16A 0.0 . . . . ?
C20B C21A N16B C17A -31.3(9) . . . . ?
C20B C21A N16B C21B 58.3(15) . . . . ?
C20B C21A N16B C17B -44.3(16) . . . . ?
C20B C21A N16B Zn1 140.7(12) . . . . ?
C20B C21A C20A C19A 87.6(17) . . . . ?
C20B C21A C20A C19B 75.7(18) . . . . ?
C20B C21A C20A C21B 7.7(18) . . . . ?
C20B C21A C21B N16B -123.5(8) . . . . ?
C20B C21A C21B C20A -3.9(9) . . . . ?
C20B C21A C21B N16A -121.6(4) . . . . ?
C20B C21A N16A C17A -47(2) . . . . ?
C20B C21A N16A C21B 56.6(13) . . . . ?
C20B C21A N16A C17B -58.3(14) . . . . ?
C20B C21A N16A Zn1 150.6(10) . . . . ?
C20B C19A C20A C21A -84(2) . . . . ?
C20B C19A C20A C19B 23(5) . . . . ?
C20B C19A C20A C21B -56.6(16) . . . . ?
C20B C19A C15 N23B 118.7(18) . . . . ?
C20B C19A C15 O24B -30(3) . . . . ?
C20B C19A C15 C19B 31(5) . . . . ?
C20B C19A C15 N23A -26(4) . . . . ?
C20B C19A C15 O24A 147.5(17) . . . . ?
C20B C19A C18B C17A 2(3) . . . . ?
C20B C19A C18B C19B -51(7) . . . . ?
C20B C19A C18B C17B 16(3) . . . . ?
C20B C20A C19B C18A 99(2) . . . . ?
C20B C20A C19B C15 -116(2) . . . . ?
C20B C20A C19B C18B 111.6(17) . . . . ?
C20B C20A C21B C21A 171(2) . . . . ?
C20B C20A C21B N16B -129.9(17) . . . . ?
C20B C20A C21B N16A -122.3(13) . . . . ?
C20B C19B C18B C17A -12.7(12) . . . . ?
C20B C19B C18B C19A 118(8) . . . . ?
C20B C19B C18B C17B 0.0 . . . . ?
C20B C21B N16A C21A -78.3(19) . . . . ?
C20B C21B N16A C17A 15.1(13) . . . . ?
C20B C21B N16A C17B 0.0 . . . . ?
C20B C21B N16A Zn1 177.2(10) . . . . ?
C21B C21A N16B C17A -89.6(19) . . . . ?
C21B C21A N16B C17B -103(2) . . . . ?
C21B C21A N16B Zn1 82(2) . . . . ?
C21B C21A C20A C19A 79.8(19) . . . . ?
C21B C21A C20A C19B 68(2) . . . . ?
C21B C21A C20A C20B -7.7(18) . . . . ?
C21B C21A C20B C19A 119.6(17) . . . . ?
C21B C21A C20B C20A 171.7(18) . . . . ?
C21B C21A C20B C19B 116.5(14) . . . . ?
C21B C21A N16A C17A -104(2) . . . . ?
C21B C21A N16A C17B -114.8(16) . . . . ?
C21B C21A N16A Zn1 94(2) . . . . ?
C21B N16B C17A C18A -32.3(10) . . . . ?
C21B N16B C17A N16A 63(7) . . . . ?
C21B N16B C17A C18B -43.3(17) . . . . ?
C21B N16B C17B C18A -2(3) . . . . ?
C21B N16B C17B N16A 70(7) . . . . ?
C21B N16B C17B C18B -18(2) . . . . ?
C21B C20A C19B C18A 47(2) . . . . ?
C21B C20A C19B C15 -168.7(13) . . . . ?
C21B C20A C19B C20B -52.2(14) . . . . ?
C21B C20A C19B C18B 59.4(13) . . . . ?
C21B C20A C20B C21A -3.9(9) . . . . ?
C21B C20A C20B C19A 116.2(10) . . . . ?
C21B C20A C20B C19B 120.3(8) . . . . ?
C21B N16A C17B N16B -96(7) . . . . ?
C21B N16A C17B C18A 16.2(14) . . . . ?
C21B N16A C17B C18B 0.0 . . . . ?
N16A C21A N16B C17A -76(8) . . . . ?
N16A C21A N16B C21B 13(7) . . . . ?
N16A C21A N16B C17B -89(8) . . . . ?
N16A C21A N16B Zn1 96(8) . . . . ?
N16A C21A C20A C19A 8.6(12) . . . . ?
N16A C21A C20A C19B -3(2) . . . . ?
N16A C21A C20A C20B -79.0(18) . . . . ?
N16A C21A C20A C21B -71.3(17) . . . . ?
N16A C21A C20B C19A 60.9(16) . . . . ?
N16A C21A C20B C20A 113.0(17) . . . . ?
N16A C21A C20B C19B 57.9(14) . . . . ?
N16A C21A C20B C21B -58.6(15) . . . . ?
N16A C21A C21B N16B -1.9(10) . . . . ?
N16A C21A C21B C20A 117.7(10) . . . . ?
N16A C21A C21B C20B 121.6(4) . . . . ?
N16A C17A C18A C19A -9.5(12) . . . . ?
N16A C17A C18A C19B 0.2(19) . . . . ?
N16A C17A C18A C17B -82(4) . . . . ?
N16A C17A C18B C19A 18(3) . . . . ?
N16A C17A C18B C19B 26(2) . . . . ?
N16A C17A C18B C17B -78(4) . . . . ?
N16A C17B C18B C17A 82(4) . . . . ?
N16A C17B C18B C19A -9.0(15) . . . . ?
N16A C17B C18B C19B 0.0 . . . . ?
C17B N16B C17A C18A 66(5) . . . . ?
C17B N16B C17A N16A 161(12) . . . . ?
C17B N16B C17A C18B 55(5) . . . . ?
C17B N16B C21B C21A 91.5(19) . . . . ?
C17B N16B C21B C20A 41.0(18) . . . . ?
C17B N16B C21B C20B 18(2) . . . . ?
C17B N16B C21B N16A -75(8) . . . . ?
C17B C18A C19A C20A 13.8(13) . . . . ?
C17B C18A C19A C15 -163.9(18) . . . . ?
C17B C18A C19A C20B 43.2(16) . . . . ?
C17B C18A C19A C18B -74(5) . . . . ?
C17B C18A C19B C20A -6(3) . . . . ?
C17B C18A C19B C15 -155.7(14) . . . . ?
C17B C18A C19B C20B 28(2) . . . . ?
C17B C18A C19B C18B -80(5) . . . . ?
C18B C17A C18A C19A 56(4) . . . . ?
C18B C17A C18A C19B 66(4) . . . . ?
C18B C17A C18A C17B -17(4) . . . . ?
C18B C17A N16A C21A 6(3) . . . . ?
C18B C17A N16A C21B -27(2) . . . . ?
C18B C17A N16A C17B 59(5) . . . . ?
C18B C17A N16A Zn1 169.8(11) . . . . ?
C18B C19A C20A C21A 14.5(14) . . . . ?
C18B C19A C20A C19B 122(7) . . . . ?
C18B C19A C20A C20B 99(3) . . . . ?
C18B C19A C20A C21B 42.0(18) . . . . ?
C18B C19A C15 N23B -47(2) . . . . ?
C18B C19A C15 O24B 165(2) . . . . ?
C18B C19A C15 C19B -134(7) . . . . ?
C18B C19A C15 N23A 169(4) . . . . ?
C18B C19A C15 O24A -18(3) . . . . ?
C18B C19A C20B C21A -41(2) . . . . ?
C18B C19A C20B C20A -97(2) . . . . ?
C18B C19A C20B C19B 115(9) . . . . ?
C18B C19A C20B C21B -15(2) . . . . ?
C18B C19B C20B C21A -28.7(9) . . . . ?
C18B C19B C20B C19A -53(8) . . . . ?
C18B C19B C20B C20A -83(2) . . . . ?
C18B C19B C20B C21B 0.0 . . . . ?
C31A C29B C30B C25B -130(2) . . . . ?
C31A C29B C30B C30A -3(3) . . . . ?
C31A C29B C30B C29A 12(2) . . . . ?
C31A C29B C31B C32B 55.4(19) . . . . ?
C31A C29B C31B O47B -121(2) . . . . ?
C31A C29B C31B O47A 40.4(17) . . . . ?
C31A C29B C31B C32A -21(2) . . . . ?
C31A C29B C31B C29A -82(2) . . . . ?
C31A C29B O47A C28B 171(2) . . . . ?
C31A C29B O47A C32B -51(2) . . . . ?
C31A C29B O47A C37B -131(3) . . . . ?
C31A C29B O47A C31B -31.3(10) . . . . ?
C31A C29B C30A C30B 178.2(16) . . . . ?
C31A C29B C30A C25A 117(4) . . . . ?
C31A C29B C30A C29A 18.8(16) . . . . ?
C31A C29B C29A C30B -172.0(15) . . . . ?
C31A C29B C29A O47B 59.4(16) . . . . ?
C31A C29B C29A C31B 41.1(14) . . . . ?
C31A C29B C29A C30A -158.9(18) . . . . ?
C31A C29B C29A C28A 73(4) . . . . ?
C31A C32B C37B C28B 20.9(14) . . . . ?
C31A C32B C37B C36B -154.3(13) . . . . ?
C31A C32B C37B O47A 0.0(14) . . . . ?
C31A C32B C31B C29B -57(2) . . . . ?
C31A C32B C31B O47B 119(2) . . . . ?
C31A C32B C31B O47A -40(2) . . . . ?
C31A C32B C31B C32A 78(2) . . . . ?
C31A C32B C31B C29A 2(2) . . . . ?
C31A C32B O47A C28B 131(4) . . . . ?
C31A C32B O47A C29B 48(2) . . . . ?
C31A C32B O47A C37B 180.0(18) . . . . ?
C31A C32B O47A C31B 29.2(11) . . . . ?
C31A O47B C31B C29B 90(3) . . . . ?
C31A O47B C31B C32B -86(3) . . . . ?
C31A O47B C31B O47A -13(6) . . . . ?
C31A O47B C31B C32A -42(3) . . . . ?
C31A O47B C31B C29A 54(3) . . . . ?
C31A O47B C37A C36A 145(2) . . . . ?
C31A O47B C37A C32A 37.4(11) . . . . ?
C31A O47B C37A C28A -89.4(18) . . . . ?
C31A O47B C32A C32B 44.1(11) . . . . ?
C31A O47B C32A C31B 18.8(14) . . . . ?
C31A O47B C32A C37A -130.6(16) . . . . ?
C31A O47B C32A C33A 124(3) . . . . ?
C31A O47B C29A C29B -47.6(13) . . . . ?
C31A O47B C29A C30B -79.7(14) . . . . ?
C31A O47B C29A C31B -23.1(13) . . . . ?
C31A O47B C29A C30A -116(2) . . . . ?
C31A O47B C29A C28A 138.7(17) . . . . ?
C31A O47B C28A C37A 92.8(17) . . . . ?
C31A O47B C28A C29A -31.5(12) . . . . ?
C31A O47B C28A C27A -143.9(19) . . . . ?
C31A C31B O47A C28B 121(4) . . . . ?
C31A C31B O47A C29B 97(3) . . . . ?
C31A C31B O47A C32B -104(3) . . . . ?
C31A C31B O47A C37B -135(4) . . . . ?
C31A C31B C32A C32B 65.4(19) . . . . ?
C31A C31B C32A O47B -147(2) . . . . ?
C31A C31B C32A C37A -119.7(19) . . . . ?
C31A C31B C32A C33A 93(2) . . . . ?
C31A C31B C29A C29B -70(2) . . . . ?
C31A C31B C29A C30B -90(2) . . . . ?
C31A C31B C29A O47B 139(2) . . . . ?
C31A C31B C29A C30A -95(3) . . . . ?
C31A C31B C29A C28A 122(2) . . . . ?
C31A C32A C33A C33B 35.5(13) . . . . ?
C31A C32A C33A C34A -174.2(8) . . . . ?
C31A C29A C28A O47B 43.5(17) . . . . ?
C31A C29A C28A C37A -4(2) . . . . ?
C31A C29A C28A C27A 178(2) . . . . ?
O47A C28B C29B C30B -161(3) . . . . ?
O47A C28B C29B C31B 22(2) . . . . ?
O47A C28B C29B C31A -6.5(15) . . . . ?
O47A C28B C29B C30A -115(3) . . . . ?
O47A C28B C29B C29A -42(3) . . . . ?
O47A C28B C27B C26B 102(4) . . . . ?
O47A C28B C37B C32B -26(3) . . . . ?
O47A C28B C37B C36B 148(3) . . . . ?
O47A C29B C30B C25B -30(4) . . . . ?
O47A C29B C30B C30A 97(4) . . . . ?
O47A C29B C30B C29A 112(4) . . . . ?
O47A C29B C31B C32B 15.0(15) . . . . ?
O47A C29B C31B O47B -161.8(15) . . . . ?
O47A C29B C31B C31A -40.4(17) . . . . ?
O47A C29B C31B C32A -62(3) . . . . ?
O47A C29B C31B C29A -123(2) . . . . ?
O47A C29B C31A C32B 46(2) . . . . ?
O47A C29B C31A O47B 145.6(13) . . . . ?
O47A C29B C31A C31B 122(2) . . . . ?
O47A C29B C31A C32A 151(3) . . . . ?
O47A C29B C31A C29A -161.2(16) . . . . ?
O47A C29B C30A C30B -144.7(19) . . . . ?
O47A C29B C30A C25A 154(4) . . . . ?
O47A C29B C30A C29A 56(2) . . . . ?
O47A C29B C29A C30B -158.0(17) . . . . ?
O47A C29B C29A O47B 73(2) . . . . ?
O47A C29B C29A C31B 55.0(19) . . . . ?
O47A C29B C29A C31A 13.9(11) . . . . ?
O47A C29B C29A C30A -145(2) . . . . ?
O47A C29B C29A C28A 87(4) . . . . ?
O47A C32B C37B C28B 21(2) . . . . ?
O47A C32B C37B C36B -154(2) . . . . ?
O47A C32B C31B C29B -17.0(17) . . . . ?
O47A C32B C31B O47B 159.8(17) . . . . ?
O47A C32B C31B C31A 40(2) . . . . ?
O47A C32B C31B C32A 118(2) . . . . ?
O47A C32B C31B C29A 43(3) . . . . ?
O47A C32B C31A C29B -51(2) . . . . ?
O47A C32B C31A O47B -149.5(15) . . . . ?
O47A C32B C31A C31B -126(2) . . . . ?
O47A C32B C31A C32A 160.7(13) . . . . ?
O47A C32B C31A C29A -130(5) . . . . ?
O47A C37B C36B C35B -92(4) . . . . ?
O47A C31B C31A C29B -62(2) . . . . ?
O47A C31B C31A C32B 51(2) . . . . ?
O47A C31B C31A O47B 174(3) . . . . ?
O47A C31B C31A C32A 134(2) . . . . ?
O47A C31B C31A C29A -130(2) . . . . ?
O47A C31B C32A C32B 39.7(14) . . . . ?
O47A C31B C32A O47B -172.7(19) . . . . ?
O47A C31B C32A C31A -25.7(15) . . . . ?
O47A C31B C32A C37A -145.4(12) . . . . ?
O47A C31B C32A C33A 67.3(19) . . . . ?
O47A C31B C29A C29B -43.2(16) . . . . ?
O47A C31B C29A C30B -62.9(17) . . . . ?
O47A C31B C29A O47B 166.1(17) . . . . ?
O47A C31B C29A C31A 27.2(16) . . . . ?
O47A C31B C29A C30A -68(2) . . . . ?
O47A C31B C29A C28A 149.7(15) . . . . ?
O47A C31A C32A C32B 24.6(15) . . . . ?
O47A C31A C32A O47B 131.9(15) . . . . ?
O47A C31A C32A C31B 109(2) . . . . ?
O47A C31A C32A C37A -180.0(9) . . . . ?
O47A C31A C32A C33A -5.5(8) . . . . ?
O47A C31A C29A C29B -24.5(19) . . . . ?
O47A C31A C29A C30B -20(2) . . . . ?
O47A C31A C29A O47B -136.8(14) . . . . ?
O47A C31A C29A C31B -110(2) . . . . ?
O47A C31A C29A C30A 0(3) . . . . ?
O47A C31A C29A C28A -178.1(13) . . . . ?
C35A C36A C37A O47B -84(2) . . . . ?
C35A C36A C37A C32A 0.0 . . . . ?
C35A C36A C37A C28A 175(2) . . . . ?
C35A C34A N38A C39A 146(4) . . . . ?
C36A C35A C34A C33A 0.0 . . . . ?
C36A C35A C34A N38A 162(2) . . . . ?
C36A C37A C32A C32B -143(3) . . . . ?
C36A C37A C32A O47B -131.1(13) . . . . ?
C36A C37A C32A C31B -152.0(12) . . . . ?
C36A C37A C32A C31A 174.7(7) . . . . ?
C36A C37A C32A C33A 0.0 . . . . ?
C36A C37A C28A O47B 134.4(15) . . . . ?
C36A C37A C28A C29A -172.2(12) . . . . ?
C36A C37A C28A C27A 5(3) . . . . ?
C37A O47B C31B C29B 105(2) . . . . ?
C37A O47B C31B C32B -71(2) . . . . ?
C37A O47B C31B C31A 15(5) . . . . ?
C37A O47B C31B O47A 2(10) . . . . ?
C37A O47B C31B C32A -26.7(17) . . . . ?
C37A O47B C31B C29A 69(2) . . . . ?
C37A O47B C32A C32B 174.7(14) . . . . ?
C37A O47B C32A C31B 149.4(19) . . . . ?
C37A O47B C32A C31A 130.6(16) . . . . ?
C37A O47B C32A C33A -105.3(17) . . . . ?
C37A O47B C29A C29B -146.0(16) . . . . ?
C37A O47B C29A C30B -178.1(13) . . . . ?
C37A O47B C29A C31B -121.5(18) . . . . ?
C37A O47B C29A C31A -98.4(16) . . . . ?
C37A O47B C29A C30A 146(2) . . . . ?
C37A O47B C29A C28A 40.3(14) . . . . ?
C37A O47B C28A C29A -124.3(19) . . . . ?
C37A O47B C28A C27A 123(3) . . . . ?
C37A C32A C33A C33B -150.2(15) . . . . ?
C37A C32A C33A C34A 0.0 . . . . ?
C37A C28A C27A C26A -177(3) . . . . ?
C32A C32B C37B C28B 50(2) . . . . ?
C32A C32B C37B C36B -125(2) . . . . ?
C32A C32B C37B O47A 29(3) . . . . ?
C32A C32B C31B C29B -135.2(13) . . . . ?
C32A C32B C31B O47B 41.6(12) . . . . ?
C32A C32B C31B C31A -78(2) . . . . ?
C32A C32B C31B O47A -118(2) . . . . ?
C32A C32B C31B C29A -75(2) . . . . ?
C32A C32B C31A C29B 148.7(19) . . . . ?
C32A C32B C31A O47B 49.8(13) . . . . ?
C32A C32B C31A C31B 74(2) . . . . ?
C32A C32B C31A O47A -160.7(13) . . . . ?
C32A C32B C31A C29A 70(5) . . . . ?
C32A C32B O47A C28B 147(3) . . . . ?
C32A C32B O47A C29B 64(2) . . . . ?
C32A C32B O47A C37B -164.4(13) . . . . ?
C32A C32B O47A C31B 44.8(13) . . . . ?
C32A C32B O47A C31A 15.6(10) . . . . ?
C32A O47B C31B C29B 131.8(14) . . . . ?
C32A O47B C31B C32B -43.9(14) . . . . ?
C32A O47B C31B C31A 42(3) . . . . ?
C32A O47B C31B O47A 29(9) . . . . ?
C32A O47B C31B C29A 96.1(19) . . . . ?
C32A O47B C37A C36A 107.6(16) . . . . ?
C32A O47B C37A C28A -126.8(19) . . . . ?
C32A O47B C29A C29B -92.6(17) . . . . ?
C32A O47B C29A C30B -124.8(15) . . . . ?
C32A O47B C29A C31B -68.2(16) . . . . ?
C32A O47B C29A C31A -45.0(13) . . . . ?
C32A O47B C29A C30A -160.9(19) . . . . ?
C32A O47B C29A C28A 93.7(16) . . . . ?
C32A O47B C28A C37A 39.9(13) . . . . ?
C32A O47B C28A C29A -84.5(15) . . . . ?
C32A O47B C28A C27A 163.1(19) . . . . ?
C32A C31B C31A C29B 164.6(16) . . . . ?
C32A C31B C31A C32B -82.3(16) . . . . ?
C32A C31B C31A O47B 41(3) . . . . ?
C32A C31B C31A O47A -134(2) . . . . ?
C32A C31B C31A C29A 96.0(16) . . . . ?
C32A C31B O47A C28B 166(3) . . . . ?
C32A C31B O47A C29B 141.3(15) . . . . ?
C32A C31B O47A C32B -60(2) . . . . ?
C32A C31B O47A C37B -91(3) . . . . ?
C32A C31B O47A C31A 44(3) . . . . ?
C32A C31B C29A C29B -142.2(15) . . . . ?
C32A C31B C29A C30B -161.8(14) . . . . ?
C32A C31B C29A O47B 67.1(17) . . . . ?
C32A C31B C29A C31A -72(2) . . . . ?
C32A C31B C29A C30A -166.6(19) . . . . ?
C32A C31B C29A C28A 50.7(17) . . . . ?
C32A C31A O47A C28B -169(4) . . . . ?
C32A C31A O47A C29B -158.1(15) . . . . ?
C32A C31A O47A C32B -28.2(16) . . . . ?
C32A C31A O47A C37B -28(4) . . . . ?
C32A C31A O47A C31B -91(3) . . . . ?
C32A C31A C29A C29B 156.9(15) . . . . ?
C32A C31A C29A C30B 161.8(14) . . . . ?
C32A C31A C29A O47B 44.5(13) . . . . ?
C32A C31A C29A C31B 71.5(19) . . . . ?
C32A C31A C29A C30A -178.8(17) . . . . ?
C32A C31A C29A C28A 3.2(17) . . . . ?
C32A C37A C28A O47B -50.7(16) . . . . ?
C32A C37A C28A C29A 2.8(19) . . . . ?
C32A C37A C28A C27A -180(2) . . . . ?
C32A C33A C34A C35A 0.0 . . . . ?
C32A C33A C34A N38A -164.6(16) . . . . ?
C33A C33B C32B C37B -139.5(12) . . . . ?
C33A C33B C32B C31B 47.4(13) . . . . ?
C33A C33B C32B C31A 4.4(16) . . . . ?
C33A C33B C32B O47A -85(4) . . . . ?
C33A C33B C32B C32A 13.9(5) . . . . ?
C33A C33B C34B C35B 126.6(16) . . . . ?
C33A C33B C34B N38B -52.7(16) . . . . ?
C33A C34A N38A C39A -51(5) . . . . ?
C34A C35A C36A C37A 0.0 . . . . ?
C34A N38A C39A C39B 109(4) . . . . ?
C34A N38A C39A O40A 17(5) . . . . ?
C34A N38A C39A C41A -161(4) . . . . ?
N38A C39A C41A C41B -93(3) . . . . ?
N38A C39A C41A C45B -44(3) . . . . ?
N38A C39A C41A C45A -32(3) . . . . ?
N38A C39A C41A C42A 166(3) . . . . ?
C39A C41A C42A C43A 161(2) . . . . ?
O40A C39A C41A C41B 90(3) . . . . ?
O40A C39A C41A C45B 138(3) . . . . ?
O40A C39A C41A C45A 150(2) . . . . ?
O40A C39A C41A C42A -12(3) . . . . ?
C45A C41B C42B C43B -18.6(18) . . . . ?
C45A C41B C45B C46B 113(4) . . . . ?
C45A C41B C45B C41A 11(3) . . . . ?
C45A C41B C45B C46A 111(5) . . . . ?
C45A C41B C39B N38B -148.1(17) . . . . ?
C45A C41B C39B O40B 34(2) . . . . ?
C45A C41B C39B C39A -57(3) . . . . ?
C45A C41B C41A C45B -3.7(12) . . . . ?
C45A C41B C41A C39A 114(4) . . . . ?
C45A C41B C41A C42A -119.5(6) . . . . ?
C45A C46B C45B C41B -106(4) . . . . ?
C45A C46B C45B C41A -42(3) . . . . ?
C45A C46B C45B C46A -96(16) . . . . ?
C45A C46B N44A C43B 72(2) . . . . ?
C45A C46B N44A N44B 127(2) . . . . ?
C45A C46B N44A C43A -10(3) . . . . ?
C45A C46B N44A C46A 26(8) . . . . ?
C45A C46B N44A Zn2 -170.0(15) . . . . ?
C45A C41A C42A C43A 0.0 . . . . ?
C41A C41B C42B C43B -79.3(14) . . . . ?
C41A C41B C45B C46B 101.8(10) . . . . ?
C41A C41B C45B C46A 101(2) . . . . ?
C41A C41B C39B N38B -91(2) . . . . ?
C41A C41B C39B O40B 92(2) . . . . ?
C41A C41B C39B C39A 1(3) . . . . ?
C41A C41B C45A C46B 120.4(13) . . . . ?
C41A C41B C45A C46A 119.5(5) . . . . ?
C41A C45B C46A N44B 65(4) . . . . ?
C41A C45B C46A C45A -42(4) . . . . ?
C41A C45B C46A N44A 29(3) . . . . ?
C41A C45A C46A N44B 28.6(16) . . . . ?
C41A C45A C46A C45B 119(5) . . . . ?
C41A C45A C46A N44A 0.0 . . . . ?
C41A C42A C43A C43B -63.5(13) . . . . ?
C41A C42A C43A N44B -16.1(13) . . . . ?
C41A C42A C43A N44A 0.0 . . . . ?
C42A C43A N44A C43B -95.1(12) . . . . ?
C42A C43A N44A N44B -103(4) . . . . ?
C42A C43A N44A C46B 6.3(19) . . . . ?
C42A C43A N44A C46A 0.0 . . . . ?
C42A C43A N44A Zn2 164.2(13) . . . . ?
C43A C43B N44B C46B -79.6(8) . . . . ?
C43A C43B N44B N44A -5(2) . . . . ?
C43A C43B N44B C46A -78.6(14) . . . . ?
C43A C43B N44B Zn2 85.3(10) . . . . ?
C43A C43B N44A N44B 174(3) . . . . ?
C43A C43B N44A C46B -124.5(15) . . . . ?
C43A C43B N44A C46A -117.7(4) . . . . ?
C43A C43B N44A Zn2 116.4(12) . . . . ?
C43A N44B C46B C45B -59.0(8) . . . . ?
C43A N44B C46B C45A -41.8(19) . . . . ?
C43A N44B C46B N44A 22.8(18) . . . . ?
C43A N44B N44A C43B -8(3) . . . . ?
C43A N44B N44A C46B -129(4) . . . . ?
C43A N44B N44A C46A -120(3) . . . . ?
C43A N44B N44A Zn2 113(3) . . . . ?
C43A N44B C46A C45B -61(3) . . . . ?
C43A N44B C46A C45A -37(2) . . . . ?
C43A N44B C46A N44A 25.5(16) . . . . ?
C43A N44A C46A N44B -136(3) . . . . ?
C43A N44A C46A C45B -19(2) . . . . ?
C43A N44A C46A C45A 0.0 . . . . ?
N44A C43B N44B C46B -75(2) . . . . ?
N44A C43B N44B C43A 5(2) . . . . ?
N44A C43B N44B C46A -74(3) . . . . ?
N44A C43B N44B Zn2 90(2) . . . . ?
N44A C43B C43A N44B -2.7(11) . . . . ?
N44A C43B C43A C42A 113.9(7) . . . . ?
N44A N44B C46B C45B -82(2) . . . . ?
N44A N44B C46B C45A -65(3) . . . . ?
N44A N44B C46A C45B -86(4) . . . . ?
N44A N44B C46A C45A -62(3) . . . . ?
N44A C46B C45B C41B -30.1(11) . . . . ?
N44A C46B C45B C41A 34.6(17) . . . . ?
N44A C46B C45B C46A -20(15) . . . . ?
N44A C46B C45A C41B -56(2) . . . . ?
N44A C46B C45A C41A 10(3) . . . . ?
N44A C46B C45A C46A -46(11) . . . . ?
C46A N44B C46B C45B -5(8) . . . . ?
C46A N44B C46B C45A 12(7) . . . . ?
C46A N44B C46B N44A 76(8) . . . . ?
C46A N44B N44A C43B 111.7(11) . . . . ?
C46A N44B N44A C46B -9.3(14) . . . . ?
C46A N44B N44A C43A 120(3) . . . . ?
C46A N44B N44A Zn2 -126.7(12) . . . . ?
C46A C45B C41A C41B -106(2) . . . . ?
C46A C45B C41A C39A -179(3) . . . . ?
C46A C45B C41A C45A 91(7) . . . . ?
C46A C45B C41A C42A -26(3) . . . . ?
C46A C45A C41A C41B -83.7(12) . . . . ?
C46A C45A C41A C45B -69(6) . . . . ?
C46A C45A C41A C39A -164(2) . . . . ?
C46A C45A C41A C42A 0.0 . . . . ?
N23A C15 O24B C25A 160(16) . . . . ?
N23A C15 C19B C18A 173(4) . . . . ?
N23A C15 C19B C20A 26(4) . . . . ?
N23A C15 C19B C20B -12(4) . . . . ?
N23A C15 C19B C18B 160(4) . . . . ?
N23A C15 O24A N23B 90(6) . . . . ?
N23A C15 O24A C25B 28(5) . . . . ?
N23A C25A C30A C29B 85(6) . . . . ?
N23A C25A C30A C30B 39(5) . . . . ?
N23A C25A C30A C29A 172(4) . . . . ?
N23A C25A C26A C27A -173(4) . . . . ?
C25A C30A C29A C29B -158(2) . . . . ?
C25A C30A C29A C30B -145(3) . . . . ?
C25A C30A C29A O47B -83(2) . . . . ?
C25A C30A C29A C31B -137(3) . . . . ?
C25A C30A C29A C31A -178(3) . . . . ?
C25A C30A C29A C28A 0.0 . . . . ?
C30A C29B C30B C25B -127(2) . . . . ?
C30A C29B C30B C29A 14.7(12) . . . . ?
C30A C29B C31B C32B 152.0(16) . . . . ?
C30A C29B C31B O47B -24.8(15) . . . . ?
C30A C29B C31B C31A 97(2) . . . . ?
C30A C29B C31B O47A 137(2) . . . . ?
C30A C29B C31B C32A 75(3) . . . . ?
C30A C29B C31B C29A 14.4(10) . . . . ?
C30A C29B C31A C32B -168.5(16) . . . . ?
C30A C29B C31A O47B -68.4(19) . . . . ?
C30A C29B C31A C31B -92(2) . . . . ?
C30A C29B C31A O47A 145.9(19) . . . . ?
C30A C29B C31A C32A -63(3) . . . . ?
C30A C29B C31A C29A -15.3(13) . . . . ?
C30A C29B O47A C28B 117(2) . . . . ?
C30A C29B O47A C32B -105(3) . . . . ?
C30A C29B O47A C37B 174(2) . . . . ?
C30A C29B O47A C31B -86(2) . . . . ?
C30A C29B O47A C31A -54.5(19) . . . . ?
C30A C29B C29A C30B -13.1(12) . . . . ?
C30A C29B C29A O47B -141.7(16) . . . . ?
C30A C29B C29A C31B -160.0(15) . . . . ?
C30A C29B C29A C31A 158.9(18) . . . . ?
C30A C29B C29A C28A -128(3) . . . . ?
C30A C30B C25B N23B 62(3) . . . . ?
C30A C30B C25B C26B -124(2) . . . . ?
C30A C30B C25B O24A 81(2) . . . . ?
C30A C25A C26A C27A 0.0 . . . . ?
C30A C29A C28A O47B -135(2) . . . . ?
C30A C29A C28A C37A 178(2) . . . . ?
C30A C29A C28A C27A 0.0 . . . . ?
C29A C29B C30B C25B -142.0(15) . . . . ?
C29A C29B C30B C30A -14.7(12) . . . . ?
C29A C29B C31B C32B 137.6(17) . . . . ?
C29A C29B C31B O47B -39.2(16) . . . . ?
C29A C29B C31B C31A 82(2) . . . . ?
C29A C29B C31B O47A 123(2) . . . . ?
C29A C29B C31B C32A 61(3) . . . . ?
C29A C29B C31A C32B -153(2) . . . . ?
C29A C29B C31A O47B -53.1(17) . . . . ?
C29A C29B C31A C31B -76(2) . . . . ?
C29A C29B C31A O47A 161.2(16) . . . . ?
C29A C29B C31A C32A -48(3) . . . . ?
C29A C29B O47A C28B 154.1(19) . . . . ?
C29A C29B O47A C32B -68(3) . . . . ?
C29A C29B O47A C37B -148(3) . . . . ?
C29A C29B O47A C31B -48.2(17) . . . . ?
C29A C29B O47A C31A -16.9(13) . . . . ?
C29A C29B C30A C30B 159.3(18) . . . . ?
C29A C29B C30A C25A 98(4) . . . . ?
C29A C30B C25B N23B 100(3) . . . . ?
C29A C30B C25B C26B -85.4(19) . . . . ?
C29A C30B C25B O24A 119(2) . . . . ?
C29A C30B C30A C29B -18.2(15) . . . . ?
C29A C30B C30A C25A 140(2) . . . . ?
C29A O47B C31B C29B 35.7(14) . . . . ?
C29A O47B C31B C32B -140.1(17) . . . . ?
C29A O47B C31B C31A -54(3) . . . . ?
C29A O47B C31B O47A -67(9) . . . . ?
C29A O47B C31B C32A -96.1(19) . . . . ?
C29A O47B C37A C36A -163(2) . . . . ?
C29A O47B C37A C32A 89.0(13) . . . . ?
C29A O47B C37A C28A -37.8(13) . . . . ?
C29A O47B C32A C32B 88.7(13) . . . . ?
C29A O47B C32A C31B 63.3(15) . . . . ?
C29A O47B C32A C31A 44.5(11) . . . . ?
C29A O47B C32A C37A -86.0(15) . . . . ?
C29A O47B C32A C33A 169(2) . . . . ?
C29A O47B C28A C37A 124(2) . . . . ?
C29A O47B C28A C27A -112.4(16) . . . . ?
C29A C31B C31A C29B 68.6(14) . . . . ?
C29A C31B C31A C32B -178.3(17) . . . . ?
C29A C31B C31A O47B -55(3) . . . . ?
C29A C31B C31A O47A 130(2) . . . . ?
C29A C31B C31A C32A -96.0(16) . . . . ?
C29A C31B O47A C28B 74(3) . . . . ?
C29A C31B O47A C29B 49.7(18) . . . . ?
C29A C31B O47A C32B -151.3(18) . . . . ?
C29A C31B O47A C37B 177(3) . . . . ?
C29A C31B O47A C31A -47(3) . . . . ?
C29A C31B C32A C32B 137.3(16) . . . . ?
C29A C31B C32A O47B -75(2) . . . . ?
C29A C31B C32A C31A 72(2) . . . . ?
C29A C31B C32A C37A -47.8(16) . . . . ?
C29A C31B C32A C33A 164.9(14) . . . . ?
C29A C31A O47A C28B 13(4) . . . . ?
C29A C31A O47A C29B 23.8(19) . . . . ?
C29A C31A O47A C32B 154(2) . . . . ?
C29A C31A O47A C37B 154(4) . . . . ?
C29A C31A O47A C31B 91(3) . . . . ?
C29A C31A C32A C32B -157(2) . . . . ?
C29A C31A C32A O47B -49.5(17) . . . . ?
C29A C31A C32A C31B -72(2) . . . . ?
C29A C31A C32A C37A -1.4(14) . . . . ?
C29A C31A C32A C33A 173.1(12) . . . . ?
C29A C28A C27A C26A 0.0 . . . . ?
C28A O47B C31B C29B 49.8(17) . . . . ?
C28A O47B C31B C32B -126(2) . . . . ?
C28A O47B C31B C31A -40(4) . . . . ?
C28A O47B C31B O47A -53(10) . . . . ?
C28A O47B C31B C32A -82(2) . . . . ?
C28A O47B C31B C29A 14.1(14) . . . . ?
C28A O47B C37A C36A -126(3) . . . . ?
C28A O47B C37A C32A 126.8(19) . . . . ?
C28A O47B C32A C32B 136.1(13) . . . . ?
C28A O47B C32A C31B 110.8(18) . . . . ?
C28A O47B C32A C31A 91.9(14) . . . . ?
C28A O47B C32A C37A -38.6(12) . . . . ?
C28A O47B C32A C33A -144(2) . . . . ?
C28A O47B C29A C29B 173.7(16) . . . . ?
C28A O47B C29A C30B 141.6(13) . . . . ?
C28A O47B C29A C31B -161.9(17) . . . . ?
C28A O47B C29A C31A -138.7(17) . . . . ?
C28A O47B C29A C30A 105.4(18) . . . . ?
C28A C37A C32A C32B 42(3) . . . . ?
C28A C37A C32A O47B 53.5(19) . . . . ?
C28A C37A C32A C31B 33(2) . . . . ?
C28A C37A C32A C31A -0.7(18) . . . . ?
C28A C37A C32A C33A -175.4(16) . . . . ?
C28A C27A C26A C25A 0.0 . . . . ?
C26A C25A C30A C29B -87(4) . . . . ?
C26A C25A C30A C30B -133(3) . . . . ?
C26A C25A C30A C29A 0.0 . . . . ?
O24A N23B C15 C19A 112(4) . . . . ?
O24A N23B C15 O24B -98(5) . . . . ?
O24A N23B C15 C19B 122(4) . . . . ?
O24A N23B C15 N23A -112(5) . . . . ?
O24A N23B C25B C30B 44(5) . . . . ?
O24A N23B C25B C26B -131(4) . . . . ?
O24A C15 O24B C25A -3(5) . . . . ?
O24A C15 C19B C18A -22(2) . . . . ?
O24A C15 C19B C20A -168.2(18) . . . . ?
O24A C15 C19B C20B 153.9(16) . . . . ?
O24A C15 C19B C18B -34.1(19) . . . . ?
O24A C15 N23A C25A 9(8) . . . . ?
O24A C25B C26B C27B 151(2) . . . . ?
Zn2 O78 C77 O79 -6.6(15) 4_565 . . . ?
Zn2 O78 C77 C75 172.9(6) 4_565 . . . ?
Zn2 O64 C65 O66 5.2(14) . . . . ?
Zn2 O64 C65 C67 -175.5(6) . . . . ?
Zn2 O63 C61 O62 -2.6(15) 4_575 . . . ?
Zn2 O63 C61 C59 173.2(6) 4_575 . . . ?
Zn2 O48 C49 C51 -177.0(6) . . . . ?
Zn2 O48 C49 O4 3.8(14) . . . . ?
Zn2 N44B C46B C45B -165.6(6) . . . . ?
Zn2 N44B C46B C45A -148(2) . . . . ?
Zn2 N44B C46B N44A -84(2) . . . . ?
Zn2 N44B N44A C43B -121.7(12) . . . . ?
Zn2 N44B N44A C46B 117.3(11) . . . . ?
Zn2 N44B N44A C43A -113(3) . . . . ?
Zn2 N44B N44A C46A 126.7(12) . . . . ?
Zn2 N44B C46A C45B -166(2) . . . . ?
Zn2 N44B C46A C45A -141.6(16) . . . . ?
Zn2 N44B C46A N44A -80(2) . . . . ?
Zn2 N44A C46A N44B 59(2) . . . . ?
Zn2 N44A C46A C45B 177(3) . . . . ?
Zn2 N44A C46A C45A -164.4(13) . . . . ?
C13 C12 C14 O15 22.1(12) . . . . ?
C13 C12 C14 O16 -156.8(8) . . . . ?
C13 C7 C8 C9 -176.0(8) . . . . ?
C13 C7 C8 C10 1.6(12) . . . . ?
C13 C7 C6 C5 177.8(8) . . . . ?
C11 C12 C14 O15 -158.7(8) . . . . ?
C11 C12 C14 O16 22.4(12) . . . . ?
C4 C9 C8 C7 -2.6(13) . . . . ?
C4 C9 C8 C10 179.9(8) . . . . ?
C12 C13 C7 C8 0.9(13) . . . . ?
C12 C13 C7 C6 -179.3(8) . . . . ?
C12 C11 C10 C8 4.8(14) . . . . ?
C2 C4 C9 C8 -178.7(8) . . . . ?
C2 C4 C5 C6 -179.4(8) . . . . ?
C7 C13 C12 C11 -0.6(13) . . . . ?
C7 C13 C12 C14 178.6(8) . . . . ?
C7 C8 C10 C11 -4.3(13) . . . . ?
C7 C6 C5 C4 -0.8(13) . . . . ?
C9 C4 C2 O3 -26.1(12) . . . . ?
C9 C4 C2 O1 158.0(8) . . . . ?
C9 C4 C5 C6 2.4(13) . . . . ?
C9 C8 C10 C11 173.1(9) . . . . ?
C8 C7 C6 C5 -2.4(13) . . . . ?
C6 C7 C8 C9 4.1(12) . . . . ?
C6 C7 C8 C10 -178.3(8) . . . . ?
C5 C4 C2 O3 155.7(8) . . . . ?
C5 C4 C2 O1 -20.2(11) . . . . ?
C5 C4 C9 C8 -0.5(13) . . . . ?
C10 C11 C12 C13 -2.3(13) . . . . ?
C10 C11 C12 C14 178.5(8) . . . . ?
Zn3 O66 C65 O64 -5.3(14) . . . . ?
Zn3 O66 C65 C67 175.3(5) . . . . ?
Zn3 O79 C77 O78 5.8(15) 4_565 . . . ?
Zn3 O79 C77 C75 -173.6(5) 4_565 . . . ?
Zn3 O62 C61 O63 0.6(15) 4_575 . . . ?
Zn3 O62 C61 C59 -175.2(6) 4_575 . . . ?
Zn3 O80 C81 N82 -168.3(9) . . . . ?
Zn1 O3 C2 O1 0.0(12) 3_466 . . . ?
Zn1 O3 C2 C4 -175.2(5) 3_466 . . . ?
Zn1 O15 C14 O16 2.0(12) 4_575 . . . ?
Zn1 O15 C14 C12 -176.8(5) 4_575 . . . ?
Zn1 N16B C17A C18A -173.2(9) . . . . ?
Zn1 N16B C17A N16A -78(7) . . . . ?
Zn1 N16B C17A C18B 175.8(13) . . . . ?
Zn1 N16B C21B C21A -116.0(18) . . . . ?
Zn1 N16B C21B C20A -166.4(9) . . . . ?
Zn1 N16B C21B C20B 170.8(6) . . . . ?
Zn1 N16B C21B N16A 77(8) . . . . ?
Zn1 N16B C17B C18A -155.1(15) . . . . ?
Zn1 N16B C17B N16A -82(7) . . . . ?
Zn1 N16B C17B C18B -171.1(6) . . . . ?
Zn1 N16A C17B N16B 87(7) . . . . ?
Zn1 N16A C17B C18A -161.1(15) . . . . ?
Zn1 N16A C17B C18B -177.3(10) . . . . ?
Zn1 O1 C2 O3 1.6(13) . . . . ?
Zn1 O1 C2 C4 176.9(5) . . . . ?
Zn1 O16 C14 O15 -3.4(12) 2_455 . . . ?
Zn1 O16 C14 C12 175.4(5) 2_455 . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.376 -0.632 -0.682 5451.2 741.0 ?

# end Validation Reply Form
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
# start Validation Reply Form
_vrf_PLAT084_PUM310CO            
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.46 Report
RESPONSE: This is due to very low diffracting crystals
;
_vrf_PLAT971_PUM310CO            
;
PROBLEM: Check Calcd Resid. Dens.  0.99Ang From Zn1             6.54 eA-3  
RESPONSE: This might be associated to a weak absorbtion correction procedure thus satellites of residual electron density are observed around the metallic centres.
;
_vrf_PLAT973_PUM310CO            
;
PROBLEM: Check Calcd Positive Resid. Density on       Zn1       2.51 eA-3  
RESPONSE: This might be associated to a weak absorbtion correction procedure thus satellites of residual electron density are observed around the metallic centres.
;
####################################################################### 
# 
# 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_PUM310
_database_code_depnum_ccdc_archive 'CCDC 2215002'
loop_
_audit_author_name
_audit_author_address
'Paolo Pio Mazzeo'
;University of Parma
Italy
;
_audit_update_record             
;
2022-10-24 deposited with the CCDC.	2023-02-28 downloaded from the CCDC.
;
_audit_creation_date             2022-10-16
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C64 H43 N5 O15 Zn3, 0.5(C3 H7 N O)'
_chemical_formula_sum            'C65.50 H46.50 N5.50 O15.50 Zn3'
_chemical_formula_weight         1354.69
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   32.28(6)
_cell_length_b                   17.76(3)
_cell_length_c                   19.21(3)
_cell_angle_alpha                90
_cell_angle_beta                 104.08(5)
_cell_angle_gamma                90
_cell_volume                     10685(31)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    461452
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.893
_cell_measurement_theta_min      2.186
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.710
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    0.842
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             2768
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1433
_diffrn_reflns_av_unetI/netI     0.0703
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            461452
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.893
_diffrn_reflns_theta_min         2.186
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'abstract diffractometer'
_diffrn_measurement_method       ?
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.700
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                13635
_reflns_number_total             30230
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         6.238
_refine_diff_density_min         -1.769
_refine_diff_density_rms         0.138
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     603
_refine_ls_number_reflns         30230
_refine_ls_number_restraints     62
_refine_ls_R_factor_all          0.1675
_refine_ls_R_factor_gt           0.1013
_refine_ls_restrained_S_all      1.024
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1725P)²+36.3370P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2967
_refine_ls_wR_factor_ref         0.3684
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C42-C40
 1.55 with sigma of 0.02
 C27-C29 \\sim C27A-C29A
 with sigma of 0.04
 C26-C27 \\sim C26A-C27A
 with sigma of 0.02
 C26-C31 \\sim C26A-C31A
 with sigma of 0.02
 C29-C33 \\sim C29A-C33A
 with sigma of 0.04
 C27-C28 \\sim C27A-C28A
 with sigma of 0.02
 N25-C26 \\sim N25-C26A
 with sigma of 0.02
 C28-H28 \\sim C28A-H28A
 with sigma of 0.02
 C28-C29 \\sim C28A-C29A
 with sigma of 0.02
 C32-C30 \\sim C32A-C30A
 with sigma of 0.02
 C28-C30 \\sim C28A-C30A
 with sigma of 0.04
 C29-C30 \\sim C29A-C30A
 with sigma of 0.02
 C29-C34 \\sim C29A-C34A
 with sigma of 0.02
 C30-C31 \\sim C30A-C31A
 with sigma of 0.02
 C30-C33 \\sim C30A-C33A
 with sigma of 0.04
 C31-H31 \\sim C31A-H31A
 with sigma of 0.02
 C32-H32B \\sim C32A-H32D
 with sigma of 0.02
 C37-C33 \\sim C37A-C33A
 with sigma of 0.04
 C38-C36 \\sim C38A-C36A
 with sigma of 0.04
 C37-C38 \\sim C37A-C38A
 with sigma of 0.02
 C37-C36 \\sim C37A-C36A
 with sigma of 0.02
 C33-C35 \\sim C33A-C35A
 with sigma of 0.04
 C34-C36 \\sim C34A-C36A
 with sigma of 0.04
 N39-C37 \\sim N39-C37A
 with sigma of 0.02
 C32-H32A \\sim C32A-H32C
 with sigma of 0.02
 C32-C33 \\sim C32A-C33A
 with sigma of 0.02
 C38-C33 \\sim C38A-C33A
 with sigma of 0.02
 C27-H28 \\sim C27A-H28A
 with sigma of 0.04
 C27-C31 \\sim C27A-C31A
 with sigma of 0.04
 C33-C34 \\sim C33A-C34A
 with sigma of 0.02
 C28-C34 \\sim C28A-C34A
 with sigma of 0.04
 C34-C35 \\sim C34A-C35A
 with sigma of 0.02
 C35-H35 \\sim C35A-H35A
 with sigma of 0.02
 H28-C29 \\sim H28A-C29A
 with sigma of 0.04
 C35-C36 \\sim C35A-C36A
 with sigma of 0.02
 C29-C31 \\sim C29A-C31A
 with sigma of 0.04
 C29-C35 \\sim C29A-C35A
 with sigma of 0.04
 N25-C27 \\sim N25-C27A
 with sigma of 0.04
 C30-H31 \\sim C30A-H31A
 with sigma of 0.04
 N25-C31 \\sim N25-C31A
 with sigma of 0.04
 C30-C34 \\sim C30A-C34A
 with sigma of 0.04
 N39-C38 \\sim N39-C38A
 with sigma of 0.04
 N39-C36 \\sim N39-C36A
 with sigma of 0.04
 C32-C29 \\sim C32A-C29A
 with sigma of 0.04
 C32-C31 \\sim C32A-C31A
 with sigma of 0.04
 C32-C38 \\sim C32A-C38A
 with sigma of 0.04
 C32-C34 \\sim C32A-C34A
 with sigma of 0.04
 C37-H38 \\sim C37A-H38A
 with sigma of 0.04
 C37-C35 \\sim C37A-C35A
 with sigma of 0.04
 C38-C34 \\sim C38A-C34A
 with sigma of 0.04
 H32A-H32B \\sim H32C-H32D
 with sigma of 0.04
 H32A-C30 \\sim H32C-C30A
 with sigma of 0.04
 H32A-C33 \\sim H32C-C33A
 with sigma of 0.04
 H38-C33 \\sim H38A-C33A
 with sigma of 0.04
 H32B-C30 \\sim H32D-C30A
 with sigma of 0.04
 C34-H35 \\sim C34A-H35A
 with sigma of 0.04
 H32B-C33 \\sim H32D-C33A
 with sigma of 0.04
 H35-C36 \\sim H35A-C36A
 with sigma of 0.04
 C26-C28 \\sim C26A-C28A
 with sigma of 0.04
 C26-C30 \\sim C26A-C30A
 with sigma of 0.04
 C38-H38 \\sim C38A-H38A
 with sigma of 0.02
 C26-H31 \\sim C26A-H31A
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
Uanis(C26) = Uanis(C27) = Uanis(C29) = Uanis(C30) = Uanis(C31) = Uanis(C28)
Uanis(C26) = Uanis(C27) = Uanis(C28) = Uanis(C31) = Uanis(C30) = Uanis(C29) =
Uanis(C34) = Uanis(C33) = Uanis(C32) = Uanis(C35) = Uanis(C36) = Uanis(C37) =
Uanis(C38)
Uanis(O1G) = Uanis(N3G) = Uanis(C2G)
Uanis(N45) = Uanis(C44) = Uanis(C43) = Uanis(C42) = Uanis(C47) = Uanis(C46)
Uanis(O1G) = Uanis(C2G) = Uanis(N3G) = Uanis(C4G) = Uanis(C5G)
Uanis(O41) = Uanis(C40) = Uanis(N39) = Uanis(N25) = Uanis(C23) = Uanis(O24)
Uanis(C32) = Uanis(C26) = Uanis(C27) = Uanis(C28) = Uanis(C29) = Uanis(C30) =
Uanis(C31) = Uanis(C37) = Uanis(C38) = Uanis(C33) = Uanis(C34) = Uanis(C35) =
Uanis(C36) = Uanis(C32A) = Uanis(C26A) = Uanis(C27A) = Uanis(C28A) =
Uanis(C29A) = Uanis(C30A) = Uanis(C31A) = Uanis(C37A) = Uanis(C38A) =
Uanis(C33A) = Uanis(C34A) = Uanis(C35A) = Uanis(C36A) = Uanis(N17) = Uanis(N45)
= Uanis(C46) = Uanis(C47) = Uanis(C42) = Uanis(C43) = Uanis(C44) = Uanis(O24) =
Uanis(C22) = Uanis(C21) = Uanis(C20) = Uanis(C18) = Uanis(C23) = Uanis(C19) =
Uanis(N25) = Uanis(O41) = Uanis(N39) = Uanis(C40)
Uanis(N17) = Uanis(N45) = Uanis(C46) = Uanis(C47) = Uanis(C42) = Uanis(C43) =
Uanis(C44) = Uanis(O24) = Uanis(C22) = Uanis(C21) = Uanis(C20) = Uanis(C18) =
Uanis(C23) = Uanis(C19) = Uanis(N25) = Uanis(O41) = Uanis(N39) = Uanis(C40) =
Uanis(C32) = Uanis(C26) = Uanis(C27) = Uanis(C28) = Uanis(C29) = Uanis(C30) =
Uanis(C31) = Uanis(C37) = Uanis(C38) = Uanis(C33) = Uanis(C34) = Uanis(C35) =
Uanis(C36) = Uanis(C32A) = Uanis(C26A) = Uanis(C27A) = Uanis(C28A) =
Uanis(C29A) = Uanis(C30A) = Uanis(C31A) = Uanis(C37A) = Uanis(C38A) =
Uanis(C33A) = Uanis(C34A) = Uanis(C35A) = Uanis(C36A)
4. Others
 Sof(H25A)=Sof(H39A)=Sof(C32A)=Sof(H32C)=Sof(H32D)=Sof(C26A)=Sof(C27A)=
 Sof(H27A)=Sof(C28A)=Sof(H28A)=Sof(C29A)=Sof(C30A)=Sof(C31A)=Sof(H31A)=
 Sof(C37A)=Sof(C38A)=Sof(H38A)=Sof(C33A)=Sof(C34A)=Sof(C35A)=Sof(H35A)=
 Sof(C36A)=Sof(H36A)=1-FVAR(1)
 Sof(H25)=Sof(H39)=Sof(C32)=Sof(H32A)=Sof(H32B)=Sof(C26)=Sof(C27)=Sof(H27)=
 Sof(C28)=Sof(H28)=Sof(C29)=Sof(C30)=Sof(C31)=Sof(H31)=Sof(C37)=Sof(C38)=
 Sof(H38)=Sof(C33)=Sof(C34)=Sof(C35)=Sof(H35)=Sof(C36)=Sof(H36)=FVAR(1)
 Fixed Sof: N3G(0.5) C4G(0.5) H4GA(0.5) H4GB(0.5) H4GC(0.5) O1G(0.5) C2G(0.5)
 H2G(0.5) C5G(0.5) H5GA(0.5) H5GB(0.5) H5GC(0.5)
5.a Secondary CH2 refined with riding coordinates:
 C32(H32A,H32B), C32A(H32C,H32D)
5.b Aromatic/amide H refined with riding coordinates:
 C18(H18), C19(H19), C21(H21), C22(H22), C13(H13), C68(H68), C46(H46),
 C47(H47), C43(H43), C44(H44), C56(H56), C11(H11), C5(H5), C10(H10), C57(H57),
 C74(H74), C8(H8), C9(H9), C60(H60), C76(H76), C58(H58), C73(H73), C82(H82),
 C52(H52), C72(H72), C53(H53), C71(H71), N25(H25), N25(H25A), N39(H39),
 N39(H39A), C27(H27), C28(H28), C31(H31), C38(H38), C35(H35), C36(H36),
 C2G(H2G), C27A(H27A), C28A(H28A), C31A(H31A), C38A(H38A), C35A(H35A),
 C36A(H36A)
5.c Fitted hexagon refined as free rotating group:
 N17(C18,C19,C20,C21,C22), N45(C46,C47,C42,C43,C44), C26(C27,C28,C29,C30,C31),
 C37(C38,C33,C34,C35,C36), C26A(C27A,C28A,C29A,C30A,C31A), C37A(C38A,C33A,C34A,
 C35A,C36A)
5.d Idealised Me refined as rotating group:
 C84(H84A,H84B,H84C), C85(H85A,H85B,H85C), C4G(H4GA,H4GB,H4GC), C5G(H5GA,H5GB,
 H5GC)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn -0.45317(2) 0.50107(3) 0.00985(2) 0.01920(13) Uani 1 1 d . . . . .
Zn3 Zn 0.39129(2) 0.50118(3) 0.25631(3) 0.02378(15) Uani 1 1 d . . . . .
Zn2 Zn 0.29763(2) 0.49876(3) 0.23832(3) 0.02637(15) Uani 1 1 d . . . . .
O16 O -0.53286(13) 0.0732(2) -0.4257(2) 0.0388(9) Uani 1 1 d . . . . .
O3 O -0.53766(14) 0.4123(2) -0.0738(2) 0.0416(10) Uani 1 1 d . . . . .
O64 O 0.37860(14) 0.4130(2) 0.1874(2) 0.0416(9) Uani 1 1 d . . . . .
O1 O -0.46716(13) 0.4150(2) -0.0614(2) 0.0397(9) Uani 1 1 d . . . . .
O15 O -0.46231(13) 0.0729(2) -0.4141(2) 0.0409(9) Uani 1 1 d . . . . .
O49 O 0.37362(15) 0.5731(2) 0.1725(2) 0.0458(10) Uani 1 1 d . . . . .
O80 O 0.38190(15) 0.5892(2) 0.3203(2) 0.0464(10) Uani 1 1 d . . . . .
O63 O 0.38439(15) 0.4301(2) 0.3355(2) 0.0477(11) Uani 1 1 d . . . . .
O66 O 0.30794(14) 0.4129(3) 0.1735(2) 0.0507(11) Uani 1 1 d . . . . .
O81 O 0.45364(14) 0.5068(2) 0.2709(3) 0.0479(10) Uani 1 1 d . . . . .
O79 O 0.31118(15) 0.5837(2) 0.3105(2) 0.0527(12) Uani 1 1 d . . . . .
O48 O 0.30338(16) 0.5738(3) 0.1608(2) 0.0556(12) Uani 1 1 d . . . . .
O62 O 0.31337(15) 0.4270(3) 0.3221(2) 0.0516(11) Uani 1 1 d . . . . .
C12 C -0.49004(18) 0.1512(3) -0.3379(3) 0.0317(11) Uani 1 1 d . . . . .
N17 N -0.38840(15) 0.4951(5) 0.0325(4) 0.1477(12) Uani 1 1 d G . . . .
C18 C -0.3656(2) 0.4581(6) 0.0936(4) 0.1477(12) Uani 1 1 d G . . . .
H18 H -0.3799 0.4381 0.1266 0.177 Uiso 1 1 calc R U . . .
C19 C -0.3215(2) 0.4505(6) 0.1059(4) 0.1477(12) Uani 1 1 d G . . . .
H19 H -0.3061 0.4254 0.1472 0.177 Uiso 1 1 calc R U . . .
C20 C -0.30031(15) 0.4799(6) 0.0572(4) 0.1477(12) Uani 1 1 d G . . . .
C21 C -0.3231(2) 0.5170(6) -0.0039(4) 0.1477(12) Uani 1 1 d G . . . .
H21 H -0.3088 0.5369 -0.0369 0.177 Uiso 1 1 calc R U . . .
C22 C -0.3672(2) 0.5245(5) -0.0162(4) 0.1477(12) Uani 1 1 d G . . . .
H22 H -0.3826 0.5496 -0.0575 0.177 Uiso 1 1 calc R U . . .
C13 C -0.52079(17) 0.1599(3) -0.3003(3) 0.0304(11) Uani 1 1 d . . . . .
H13 H -0.5454 0.1297 -0.3119 0.036 Uiso 1 1 calc R U . . .
N83 N 0.51869(19) 0.5614(3) 0.3097(3) 0.0561(14) Uani 1 1 d . . . . .
C2 C -0.50377(18) 0.3897(3) -0.0871(3) 0.0295(11) Uani 1 1 d . . . . .
C4 C -0.50740(17) 0.3265(3) -0.1404(3) 0.0304(11) Uani 1 1 d . . . . .
C65 C 0.3418(2) 0.3895(3) 0.1606(3) 0.0349(12) Uani 1 1 d . . . . .
C14 C -0.49573(19) 0.0941(3) -0.3975(2) 0.0295(11) Uani 1 1 d . . . . .
C68 C 0.37153(19) 0.3035(3) 0.0823(3) 0.0393(13) Uani 1 1 d . . . . .
H68 H 0.3987 0.3226 0.1046 0.047 Uiso 1 1 calc R U . . .
C7 C -0.51619(17) 0.2131(3) -0.2447(3) 0.0305(11) Uani 1 1 d . . . . .
C75 C 0.3568(2) 0.1457(3) -0.0858(3) 0.0379(13) Uani 1 1 d . . . . .
N45 N 0.23404(14) 0.4902(5) 0.2135(4) 0.1477(12) Uani 1 1 d G . . . .
C46 C 0.2129(2) 0.4959(6) 0.1414(4) 0.1477(12) Uani 1 1 d G . . . .
H46 H 0.2286 0.5029 0.1066 0.177 Uiso 1 1 calc R U . . .
C47 C 0.1687(2) 0.4912(6) 0.1208(3) 0.1477(12) Uani 1 1 d G . . . .
H47 H 0.1544 0.4950 0.0720 0.177 Uiso 1 1 calc R U . . .
C42 C 0.14546(14) 0.4808(6) 0.1722(4) 0.1477(12) Uani 1 1 d DG . . . .
C43 C 0.1666(2) 0.4751(6) 0.2443(4) 0.1477(12) Uani 1 1 d G . . . .
H43 H 0.1509 0.4681 0.2791 0.177 Uiso 1 1 calc R U . . .
C44 C 0.2108(2) 0.4798(6) 0.2649(3) 0.1477(12) Uani 1 1 d G . . . .
H44 H 0.2251 0.4760 0.3137 0.177 Uiso 1 1 calc R U . . .
C67 C 0.3373(2) 0.3279(3) 0.1045(3) 0.0394(13) Uani 1 1 d . . . . .
C51 C 0.3315(2) 0.6507(3) 0.0847(3) 0.0432(14) Uani 1 1 d . . . . .
C69 C 0.36782(19) 0.2500(3) 0.0265(3) 0.0384(13) Uani 1 1 d . . . . .
C61 C 0.3477(2) 0.8909(3) -0.1639(3) 0.0381(13) Uani 1 1 d . . . . .
C50 C 0.3365(2) 0.5946(3) 0.1439(3) 0.0390(13) Uani 1 1 d . . . . .
C6 C -0.47940(18) 0.2601(3) -0.2302(3) 0.0321(11) Uani 1 1 d . . . . .
C55 C 0.36149(19) 0.7221(3) 0.0008(3) 0.0364(12) Uani 1 1 d . . . . .
C56 C 0.3657(2) 0.6697(3) 0.0577(3) 0.0367(12) Uani 1 1 d . . . . .
H56 H 0.3925 0.6477 0.0774 0.044 Uiso 1 1 calc R U . . .
C11 C -0.4535(2) 0.1968(3) -0.3225(3) 0.0437(15) Uani 1 1 d . . . . .
H11 H -0.4325 0.1905 -0.3482 0.052 Uiso 1 1 calc R U . . .
C59 C 0.3518(2) 0.8312(3) -0.1071(3) 0.0395(13) Uani 1 1 d . . . . .
C5 C -0.47571(19) 0.3170(3) -0.1769(3) 0.0354(12) Uani 1 1 d . . . . .
H5 H -0.4515 0.3483 -0.1663 0.042 Uiso 1 1 calc R U . . .
C10 C -0.4485(2) 0.2507(3) -0.2698(3) 0.0434(15) Uani 1 1 d . . . . .
H10 H -0.4242 0.2816 -0.2601 0.052 Uiso 1 1 calc R U . . .
C57 C 0.3958(2) 0.7425(3) -0.0281(3) 0.0442(14) Uani 1 1 d . . . . .
H57 H 0.4224 0.7189 -0.0108 0.053 Uiso 1 1 calc R U . . .
C78 C 0.3507(2) 0.0922(3) -0.1481(3) 0.0389(13) Uani 1 1 d . . . . .
C74 C 0.3976(2) 0.1736(3) -0.0531(3) 0.0444(14) Uani 1 1 d . . . . .
H74 H 0.4215 0.1569 -0.0687 0.053 Uiso 1 1 calc R U . . .
C8 C -0.54724(19) 0.2237(3) -0.2048(3) 0.0423(14) Uani 1 1 d . . . . .
H8 H -0.5711 0.1916 -0.2127 0.051 Uiso 1 1 calc R U . . .
C9 C -0.54317(19) 0.2795(3) -0.1553(3) 0.0409(14) Uani 1 1 d . . . . .
H9 H -0.5647 0.2866 -0.1307 0.049 Uiso 1 1 calc R U . . .
C60 C 0.3171(2) 0.8106(3) -0.0809(3) 0.0466(15) Uani 1 1 d . . . . .
H60 H 0.2904 0.8331 -0.1003 0.056 Uiso 1 1 calc R U . . .
C76 C 0.3219(2) 0.1692(4) -0.0621(3) 0.0516(17) Uani 1 1 d . . . . .
H76 H 0.2948 0.1496 -0.0837 0.062 Uiso 1 1 calc R U . . .
C58 C 0.3917(2) 0.7954(3) -0.0802(3) 0.0455(15) Uani 1 1 d . . . . .
H58 H 0.4152 0.8082 -0.0984 0.055 Uiso 1 1 calc R U . . .
C73 C 0.4027(2) 0.2243(3) 0.0007(3) 0.0450(14) Uani 1 1 d . . . . .
H73 H 0.4301 0.2429 0.0215 0.054 Uiso 1 1 calc R U . . .
C84 C 0.5364(3) 0.5187(5) 0.2574(4) 0.069(2) Uani 1 1 d . . . . .
H84A H 0.5136 0.5067 0.2157 0.103 Uiso 1 1 calc R U . . .
H84B H 0.5493 0.4725 0.2794 0.103 Uiso 1 1 calc R U . . .
H84C H 0.5578 0.5489 0.2428 0.103 Uiso 1 1 calc R U . . .
C82 C 0.4783(3) 0.5529(4) 0.3087(4) 0.0568(18) Uani 1 1 d . . . . .
H82 H 0.4670 0.5840 0.3391 0.068 Uiso 1 1 calc R U . . .
C52 C 0.2910(2) 0.6844(5) 0.0556(4) 0.067(2) Uani 1 1 d . . . . .
H52 H 0.2676 0.6713 0.0742 0.081 Uiso 1 1 calc R U . . .
C54 C 0.3207(2) 0.7570(4) -0.0263(3) 0.0486(16) Uani 1 1 d . . . . .
C77 C 0.3263(2) 0.2223(4) -0.0057(3) 0.0480(16) Uani 1 1 d . . . . .
C72 C 0.2964(2) 0.2990(4) 0.0731(4) 0.0586(19) Uani 1 1 d . . . . .
H72 H 0.2727 0.3154 0.0894 0.070 Uiso 1 1 calc R U . . .
O24 O -0.2364(2) 0.4935(6) 0.0186(5) 0.1477(12) Uani 1 1 d . . . . .
C53 C 0.2858(2) 0.7347(4) 0.0023(4) 0.064(2) Uani 1 1 d . . . . .
H53 H 0.2586 0.7557 -0.0166 0.076 Uiso 1 1 calc R U . . .
C23 C -0.2522(4) 0.4793(10) 0.0697(7) 0.1477(12) Uani 1 1 d . . . . .
C71 C 0.2910(2) 0.2477(5) 0.0194(4) 0.070(2) Uani 1 1 d . . . . .
H71 H 0.2636 0.2287 -0.0014 0.084 Uiso 1 1 calc R U . . .
C85 C 0.5447(3) 0.6168(5) 0.3564(5) 0.095(3) Uani 1 1 d . . . . .
H85A H 0.5501 0.6592 0.3280 0.142 Uiso 1 1 calc R U . . .
H85B H 0.5717 0.5942 0.3808 0.142 Uiso 1 1 calc R U . . .
H85C H 0.5298 0.6341 0.3916 0.142 Uiso 1 1 calc R U . . .
N25 N -0.2303(3) 0.4612(8) 0.1299(5) 0.1477(12) Uani 1 1 d D . . . .
H25 H -0.2436 0.4345 0.1555 0.177 Uiso 0.518(6) 1 calc R U P A 1
H25A H -0.2399 0.4654 0.1683 0.177 Uiso 0.482(6) 1 calc R U P A 2
O41 O 0.0777(2) 0.4965(6) 0.0995(5) 0.1477(12) Uani 1 1 d . . . . .
N39 N 0.0787(3) 0.4545(8) 0.2091(5) 0.1477(12) Uani 1 1 d D . . . .
H39 H 0.0941 0.4215 0.2374 0.177 Uiso 0.518(6) 1 calc R U P A 1
H39A H 0.0918 0.4543 0.2544 0.177 Uiso 0.482(6) 1 calc R U P A 2
C40 C 0.0974(3) 0.4821(10) 0.1613(7) 0.1477(12) Uani 1 1 d D . . . .
C32 C -0.0761(4) 0.5101(15) 0.1259(14) 0.1477(12) Uani 0.518(6) 1 d D . P A 1
H32A H -0.0769 0.5038 0.0749 0.177 Uiso 0.518(6) 1 calc DR U P A 1
H32B H -0.0775 0.5642 0.1354 0.177 Uiso 0.518(6) 1 calc DR U P A 1
C26 C -0.1836(3) 0.4785(12) 0.1659(8) 0.1477(12) Uani 0.518(6) 1 d DG . P A 1
C27 C -0.1671(3) 0.4494(13) 0.2342(7) 0.1477(12) Uani 0.518(6) 1 d DG . P A 1
H27 H -0.1851 0.4418 0.2654 0.177 Uiso 0.518(6) 1 calc R U P A 1
C28 C -0.1239(4) 0.4316(13) 0.2564(7) 0.1477(12) Uani 0.518(6) 1 d DG . P A 1
H28 H -0.1128 0.4119 0.3026 0.177 Uiso 0.518(6) 1 calc DR U P A 1
C29 C -0.0973(3) 0.4428(12) 0.2103(8) 0.1477(12) Uani 0.518(6) 1 d DG . P A 1
C30 C -0.1139(3) 0.4719(12) 0.1420(8) 0.1477(12) Uani 0.518(6) 1 d DG . P A 1
C31 C -0.1570(4) 0.4897(12) 0.1198(7) 0.1477(12) Uani 0.518(6) 1 d DG . P A 1
H31 H -0.1682 0.5094 0.0736 0.177 Uiso 0.518(6) 1 calc DR U P A 1
C37 C 0.0357(2) 0.4689(12) 0.2247(8) 0.1477(12) Uani 0.518(6) 1 d DG . P A 1
C38 C 0.0038(4) 0.4930(12) 0.1664(8) 0.1477(12) Uani 0.518(6) 1 d DG . P A 1
H38 H 0.0112 0.5166 0.1273 0.177 Uiso 0.518(6) 1 calc DR U P A 1
C33 C -0.0389(3) 0.4821(12) 0.1660(8) 0.1477(12) Uani 0.518(6) 1 d DG . P A 1
C34 C -0.0497(2) 0.4472(13) 0.2238(9) 0.1477(12) Uani 0.518(6) 1 d DG . P A 1
C35 C -0.0179(4) 0.4232(13) 0.2821(8) 0.1477(12) Uani 0.518(6) 1 d DG . P A 1
H35 H -0.0253 0.3995 0.3212 0.177 Uiso 0.518(6) 1 calc DR U P A 1
C36 C 0.0248(3) 0.4340(13) 0.2825(7) 0.1477(12) Uani 0.518(6) 1 d DG . P A 1
H36 H 0.0463 0.4177 0.3219 0.177 Uiso 0.518(6) 1 calc R U P A 1
N3G N 0.3107(7) 0.6534(18) 0.7107(12) 0.159(5) Uani 0.5 1 d . . P . .
C4G C 0.3251(9) 0.701(2) 0.7345(15) 0.159(5) Uani 0.5 1 d . . P B 2
H4GA H 0.3035 0.7384 0.7362 0.239 Uiso 0.5 1 calc R U P B 2
H4GB H 0.3443 0.7203 0.7070 0.239 Uiso 0.5 1 calc R U P B 2
H4GC H 0.3411 0.6893 0.7829 0.239 Uiso 0.5 1 calc R U P B 2
O1G O 0.2598(5) 0.6043(13) 0.7497(9) 0.159(5) Uani 0.5 1 d . . P . .
C2G C 0.2854(9) 0.603(2) 0.7157(14) 0.159(5) Uani 0.5 1 d . . P B 1
H2G H 0.2867 0.5585 0.6896 0.191 Uiso 0.5 1 calc R U P B 1
C5G C 0.3476(8) 0.6349(19) 0.6797(14) 0.159(5) Uani 0.5 1 d . . P B 1
H5GA H 0.3566 0.6798 0.6588 0.239 Uiso 0.5 1 calc R U P B 1
H5GB H 0.3391 0.5967 0.6429 0.239 Uiso 0.5 1 calc R U P B 1
H5GC H 0.3711 0.6161 0.7173 0.239 Uiso 0.5 1 calc R U P B 1
C32A C -0.0778(5) 0.4671(19) 0.0816(14) 0.1477(12) Uani 0.482(6) 1 d D . P A 2
H32C H -0.0788 0.4448 0.0346 0.11(7) Uiso 0.482(6) 1 calc DR . P A 2
H32D H -0.0786 0.5219 0.0758 0.6(6) Uiso 0.482(6) 1 calc DR . P A 2
C26A C -0.1853(3) 0.4309(12) 0.1326(9) 0.1477(12) Uani 0.482(6) 1 d DG . P A 2
C27A C -0.1674(4) 0.3837(12) 0.1898(9) 0.1477(12) Uani 0.482(6) 1 d DG . P A 2
H27A H -0.1846 0.3637 0.2184 0.177 Uiso 0.482(6) 1 calc R U P A 2
C28A C -0.1242(4) 0.3661(12) 0.2045(9) 0.1477(12) Uani 0.482(6) 1 d DG . P A 2
H28A H -0.1121 0.3342 0.2432 0.21(12) Uiso 0.482(6) 1 calc DR . P A 2
C29A C -0.0989(3) 0.3957(13) 0.1622(10) 0.1477(12) Uani 0.482(6) 1 d DG . P A 2
C30A C -0.1167(3) 0.4429(12) 0.1051(9) 0.1477(12) Uani 0.482(6) 1 d DG . P A 2
C31A C -0.1600(4) 0.4605(12) 0.0903(8) 0.1477(12) Uani 0.482(6) 1 d DG . P A 2
H31A H -0.1720 0.4924 0.0516 0.19(12) Uiso 0.482(6) 1 calc DR . P A 2
C37A C 0.0341(3) 0.4231(12) 0.1838(9) 0.1477(12) Uani 0.482(6) 1 d DG . P A 2
C38A C 0.0032(4) 0.4606(11) 0.1324(9) 0.1477(12) Uani 0.482(6) 1 d DG . P A 2
H38A H 0.0114 0.4946 0.1009 0.09(6) Uiso 0.482(6) 1 calc DR . P A 2
C33A C -0.0399(3) 0.4477(12) 0.1278(9) 0.1477(12) Uani 0.482(6) 1 d DG . P A 2
C34A C -0.0521(3) 0.3974(13) 0.1745(10) 0.1477(12) Uani 0.482(6) 1 d DG . P A 2
C35A C -0.0212(4) 0.3599(12) 0.2259(9) 0.1477(12) Uani 0.482(6) 1 d DG . P A 2
H35A H -0.0294 0.3259 0.2575 0.14(8) Uiso 0.482(6) 1 calc DR . P A 2
C36A C 0.0219(3) 0.3728(11) 0.2305(9) 0.1477(12) Uani 0.482(6) 1 d DG . P A 2
H36A H 0.0428 0.3474 0.2653 0.177 Uiso 0.482(6) 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 Zn1 2.955(6) 3_465 ?
Zn1 O16 2.026(4) 2_454 ?
Zn1 O3 2.036(4) 3_465 ?
Zn1 O1 2.029(4) . ?
Zn1 O15 2.040(4) 4_566 ?
Zn1 N17 2.032(6) . ?
Zn3 Zn2 2.959(6) . ?
Zn3 O64 2.027(4) . ?
Zn3 O49 2.026(4) . ?
Zn3 O80 2.056(4) . ?
Zn3 O63 2.031(4) . ?
Zn3 O81 1.966(6) . ?
Zn2 O66 2.046(5) . ?
Zn2 O79 2.024(4) . ?
Zn2 O48 2.040(4) . ?
Zn2 O62 2.019(5) . ?
Zn2 N45 1.997(6) . ?
O16 Zn1 2.026(4) 2_444 ?
O16 C14 1.246(7) . ?
O3 Zn1 2.036(4) 3_465 ?
O3 C2 1.248(7) . ?
O64 C65 1.247(7) . ?
O1 C2 1.248(7) . ?
O15 Zn1 2.040(4) 4_565 ?
O15 C14 1.255(7) . ?
O49 C50 1.251(7) . ?
O80 C61 1.267(7) 4_576 ?
O63 C78 1.266(7) 4_566 ?
O66 C65 1.249(7) . ?
O81 C82 1.245(8) . ?
O79 C61 1.245(7) 4_576 ?
O48 C50 1.247(7) . ?
O62 C78 1.250(7) 4_566 ?
C12 C13 1.371(7) . ?
C12 C14 1.506(6) . ?
C12 C11 1.401(8) . ?
N17 C18 1.3900 . ?
N17 C22 1.3900 . ?
C18 H18 0.9400 . ?
C18 C19 1.3900 . ?
C19 H19 0.9400 . ?
C19 C20 1.3900 . ?
C20 C21 1.3900 . ?
C20 C23 1.513(12) . ?
C21 H21 0.9400 . ?
C21 C22 1.3900 . ?
C22 H22 0.9400 . ?
C13 H13 0.9400 . ?
C13 C7 1.407(6) . ?
N83 C84 1.480(9) . ?
N83 C82 1.307(9) . ?
N83 C85 1.454(9) . ?
C2 C4 1.506(6) . ?
C4 C5 1.383(7) . ?
C4 C9 1.396(8) . ?
C65 C67 1.519(7) . ?
C68 H68 0.9400 . ?
C68 C67 1.349(8) . ?
C68 C69 1.417(7) . ?
C7 C6 1.422(8) . ?
C7 C8 1.415(7) . ?
C75 C78 1.505(7) . ?
C75 C74 1.406(9) . ?
C75 C76 1.376(8) . ?
N45 C46 1.3900 . ?
N45 C44 1.3900 . ?
C46 H46 0.9400 . ?
C46 C47 1.3900 . ?
C47 H47 0.9400 . ?
C47 C42 1.3900 . ?
C42 C43 1.3900 . ?
C42 C40 1.516(11) . ?
C43 H43 0.9400 . ?
C43 C44 1.3900 . ?
C44 H44 0.9400 . ?
C67 C72 1.409(9) . ?
C51 C50 1.491(7) . ?
C51 C56 1.370(8) . ?
C51 C52 1.424(9) . ?
C69 C73 1.410(8) . ?
C69 C77 1.419(8) . ?
C61 O80 1.266(7) 4_575 ?
C61 O79 1.245(7) 4_575 ?
C61 C59 1.503(7) . ?
C6 C5 1.424(7) . ?
C6 C10 1.402(8) . ?
C55 C56 1.416(7) . ?
C55 C57 1.402(8) . ?
C55 C54 1.434(8) . ?
C56 H56 0.9400 . ?
C11 H11 0.9400 . ?
C11 C10 1.374(7) . ?
C59 C60 1.385(8) . ?
C59 C58 1.416(8) . ?
C5 H5 0.9400 . ?
C10 H10 0.9400 . ?
C57 H57 0.9400 . ?
C57 C58 1.354(7) . ?
C78 O63 1.266(7) 4_565 ?
C78 O62 1.249(7) 4_565 ?
C74 H74 0.9400 . ?
C74 C73 1.350(8) . ?
C8 H8 0.9400 . ?
C8 C9 1.359(7) . ?
C9 H9 0.9400 . ?
C60 H60 0.9400 . ?
C60 C54 1.401(7) . ?
C76 H76 0.9400 . ?
C76 C77 1.418(8) . ?
C58 H58 0.9400 . ?
C73 H73 0.9400 . ?
C84 H84A 0.9700 . ?
C84 H84B 0.9700 . ?
C84 H84C 0.9700 . ?
C82 H82 0.9400 . ?
C52 H52 0.9400 . ?
C52 C53 1.339(9) . ?
C54 C53 1.426(8) . ?
C77 C71 1.415(9) . ?
C72 H72 0.9400 . ?
C72 C71 1.357(9) . ?
O24 C23 1.237(14) . ?
C53 H53 0.9400 . ?
C23 N25 1.242(14) . ?
C71 H71 0.9400 . ?
C85 H85A 0.9700 . ?
C85 H85B 0.9700 . ?
C85 H85C 0.9700 . ?
N25 H25 0.8700 . ?
N25 H25A 0.8700 . ?
N25 C26 1.528(13) . ?
N25 C26A 1.537(13) . ?
O41 C40 1.230(14) . ?
N39 H39 0.8700 . ?
N39 H39A 0.8700 . ?
N39 C40 1.308(14) . ?
N39 C37 1.513(12) . ?
N39 C37A 1.512(13) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 C30 1.494(17) . ?
C32 C33 1.353(17) . ?
C26 C27 1.3900 . ?
C26 C31 1.3900 . ?
C27 H27 0.9400 . ?
C27 C28 1.3900 . ?
C28 H28 0.9400 . ?
C28 C29 1.3900 . ?
C29 C30 1.3900 . ?
C29 C34 1.497(11) . ?
C30 C31 1.3900 . ?
C31 H31 0.9400 . ?
C37 C38 1.3900 . ?
C37 C36 1.3900 . ?
C38 H38 0.9400 . ?
C38 C33 1.3900 . ?
C33 C34 1.3900 . ?
C34 C35 1.3900 . ?
C35 H35 0.9400 . ?
C35 C36 1.3900 . ?
C36 H36 0.9400 . ?
N3G C4G 1.02(4) . ?
N3G C2G 1.24(3) . ?
N3G C5G 1.49(3) . ?
C4G H4GA 0.9700 . ?
C4G H4GB 0.9700 . ?
C4G H4GC 0.9700 . ?
O1G C2G 1.17(3) . ?
C2G H2G 0.9400 . ?
C5G H5GA 0.9700 . ?
C5G H5GB 0.9700 . ?
C5G H5GC 0.9700 . ?
C32A H32C 0.9800 . ?
C32A H32D 0.9800 . ?
C32A C30A 1.498(17) . ?
C32A C33A 1.369(17) . ?
C26A C27A 1.3900 . ?
C26A C31A 1.3900 . ?
C27A H27A 0.9400 . ?
C27A C28A 1.3900 . ?
C28A H28A 0.9400 . ?
C28A C29A 1.3900 . ?
C29A C30A 1.3900 . ?
C29A C34A 1.472(11) . ?
C30A C31A 1.3900 . ?
C31A H31A 0.9400 . ?
C37A C38A 1.3900 . ?
C37A C36A 1.3900 . ?
C38A H38A 0.9400 . ?
C38A C33A 1.3900 . ?
C33A C34A 1.3900 . ?
C34A C35A 1.3900 . ?
C35A H35A 0.9400 . ?
C35A C36A 1.3900 . ?
C36A H36A 0.9400 . ?

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
O16 Zn1 Zn1 83.33(12) 2_454 3_465 ?
O16 Zn1 O3 88.1(2) 2_454 3_465 ?
O16 Zn1 O1 88.2(2) 2_454 . ?
O16 Zn1 O15 159.46(17) 2_454 4_566 ?
O16 Zn1 N17 102.8(2) 2_454 . ?
O3 Zn1 Zn1 78.02(13) 3_465 3_465 ?
O3 Zn1 O15 89.2(2) 3_465 4_566 ?
O1 Zn1 Zn1 81.44(12) . 3_465 ?
O1 Zn1 O3 159.41(18) . 3_465 ?
O1 Zn1 O15 87.2(2) . 4_566 ?
O1 Zn1 N17 98.9(3) . . ?
O15 Zn1 Zn1 76.19(12) 4_566 3_465 ?
N17 Zn1 Zn1 173.8(2) . 3_465 ?
N17 Zn1 O3 101.7(3) . 3_465 ?
N17 Zn1 O15 97.7(3) . 4_566 ?
O64 Zn3 Zn2 82.77(13) . . ?
O64 Zn3 O80 160.40(19) . . ?
O64 Zn3 O63 88.1(2) . . ?
O49 Zn3 Zn2 80.47(14) . . ?
O49 Zn3 O64 89.7(2) . . ?
O49 Zn3 O80 86.7(2) . . ?
O49 Zn3 O63 157.9(2) . . ?
O80 Zn3 Zn2 77.63(14) . . ?
O63 Zn3 Zn2 77.48(14) . . ?
O63 Zn3 O80 88.1(2) . . ?
O81 Zn3 Zn2 177.46(13) . . ?
O81 Zn3 O64 99.76(18) . . ?
O81 Zn3 O49 99.29(19) . . ?
O81 Zn3 O80 99.84(19) . . ?
O81 Zn3 O63 102.72(19) . . ?
O66 Zn2 Zn3 76.64(13) . . ?
O79 Zn2 Zn3 82.22(14) . . ?
O79 Zn2 O66 158.79(19) . . ?
O79 Zn2 O48 88.3(2) . . ?
O48 Zn2 Zn3 78.69(14) . . ?
O48 Zn2 O66 89.2(2) . . ?
O62 Zn2 Zn3 82.19(14) . . ?
O62 Zn2 O66 88.2(2) . . ?
O62 Zn2 O79 87.3(2) . . ?
O62 Zn2 O48 160.8(2) . . ?
N45 Zn2 Zn3 172.2(2) . . ?
N45 Zn2 O66 96.2(3) . . ?
N45 Zn2 O79 105.0(3) . . ?
N45 Zn2 O48 98.4(3) . . ?
N45 Zn2 O62 100.8(3) . . ?
C14 O16 Zn1 122.6(3) . 2_444 ?
C2 O3 Zn1 129.0(3) . 3_465 ?
C65 O64 Zn3 123.3(4) . . ?
C2 O1 Zn1 124.8(3) . . ?
C14 O15 Zn1 131.2(4) . 4_565 ?
C50 O49 Zn3 126.6(4) . . ?
C61 O80 Zn3 128.3(4) 4_576 . ?
C78 O63 Zn3 129.6(4) 4_566 . ?
C65 O66 Zn2 130.4(4) . . ?
C82 O81 Zn3 127.2(5) . . ?
C61 O79 Zn2 124.6(4) 4_576 . ?
C50 O48 Zn2 128.3(4) . . ?
C78 O62 Zn2 124.4(4) 4_566 . ?
C13 C12 C14 120.4(5) . . ?
C13 C12 C11 120.2(4) . . ?
C11 C12 C14 119.4(5) . . ?
C18 N17 Zn1 120.8(4) . . ?
C18 N17 C22 120.0 . . ?
C22 N17 Zn1 119.0(4) . . ?
N17 C18 H18 120.0 . . ?
C19 C18 N17 120.0 . . ?
C19 C18 H18 120.0 . . ?
C18 C19 H19 120.0 . . ?
C20 C19 C18 120.0 . . ?
C20 C19 H19 120.0 . . ?
C19 C20 C21 120.0 . . ?
C19 C20 C23 123.0(7) . . ?
C21 C20 C23 116.8(7) . . ?
C20 C21 H21 120.0 . . ?
C20 C21 C22 120.0 . . ?
C22 C21 H21 120.0 . . ?
N17 C22 H22 120.0 . . ?
C21 C22 N17 120.0 . . ?
C21 C22 H22 120.0 . . ?
C12 C13 H13 119.4 . . ?
C12 C13 C7 121.3(5) . . ?
C7 C13 H13 119.4 . . ?
C82 N83 C84 118.6(6) . . ?
C82 N83 C85 120.8(7) . . ?
C85 N83 C84 120.4(7) . . ?
O3 C2 C4 116.8(5) . . ?
O1 C2 O3 126.7(5) . . ?
O1 C2 C4 116.5(5) . . ?
C5 C4 C2 119.4(5) . . ?
C5 C4 C9 120.0(5) . . ?
C9 C4 C2 120.6(5) . . ?
O64 C65 O66 126.8(5) . . ?
O64 C65 C67 116.8(5) . . ?
O66 C65 C67 116.4(5) . . ?
O16 C14 O15 126.6(5) . . ?
O16 C14 C12 117.2(5) . . ?
O15 C14 C12 116.2(5) . . ?
C67 C68 H68 119.0 . . ?
C67 C68 C69 122.0(5) . . ?
C69 C68 H68 119.0 . . ?
C13 C7 C6 118.2(5) . . ?
C13 C7 C8 122.9(5) . . ?
C8 C7 C6 118.9(4) . . ?
C74 C75 C78 120.2(5) . . ?
C76 C75 C78 119.7(6) . . ?
C76 C75 C74 120.0(5) . . ?
C46 N45 Zn2 117.3(4) . . ?
C46 N45 C44 120.0 . . ?
C44 N45 Zn2 122.7(4) . . ?
N45 C46 H46 120.0 . . ?
C47 C46 N45 120.0 . . ?
C47 C46 H46 120.0 . . ?
C46 C47 H47 120.0 . . ?
C42 C47 C46 120.0 . . ?
C42 C47 H47 120.0 . . ?
C47 C42 C40 127.6(7) . . ?
C43 C42 C47 120.0 . . ?
C43 C42 C40 112.1(7) . . ?
C42 C43 H43 120.0 . . ?
C42 C43 C44 120.0 . . ?
C44 C43 H43 120.0 . . ?
N45 C44 H44 120.0 . . ?
C43 C44 N45 120.0 . . ?
C43 C44 H44 120.0 . . ?
C68 C67 C65 120.8(5) . . ?
C68 C67 C72 120.2(5) . . ?
C72 C67 C65 118.9(5) . . ?
C56 C51 C50 120.5(6) . . ?
C56 C51 C52 119.7(5) . . ?
C52 C51 C50 119.9(6) . . ?
C68 C69 C77 117.3(5) . . ?
C73 C69 C68 123.7(5) . . ?
C73 C69 C77 118.9(5) . . ?
O80 C61 C59 116.3(5) 4_575 . ?
O79 C61 O80 126.9(5) 4_575 4_575 ?
O79 C61 C59 116.8(5) 4_575 . ?
O49 C50 C51 116.9(5) . . ?
O48 C50 O49 125.9(5) . . ?
O48 C50 C51 117.2(6) . . ?
C7 C6 C5 118.5(5) . . ?
C10 C6 C7 119.6(5) . . ?
C10 C6 C5 121.9(5) . . ?
C56 C55 C54 118.1(5) . . ?
C57 C55 C56 122.6(5) . . ?
C57 C55 C54 119.2(5) . . ?
C51 C56 C55 121.3(6) . . ?
C51 C56 H56 119.4 . . ?
C55 C56 H56 119.4 . . ?
C12 C11 H11 120.0 . . ?
C10 C11 C12 120.0(5) . . ?
C10 C11 H11 120.0 . . ?
C60 C59 C61 120.8(5) . . ?
C60 C59 C58 119.5(5) . . ?
C58 C59 C61 119.7(5) . . ?
C4 C5 C6 120.6(5) . . ?
C4 C5 H5 119.7 . . ?
C6 C5 H5 119.7 . . ?
C6 C10 H10 119.7 . . ?
C11 C10 C6 120.7(5) . . ?
C11 C10 H10 119.7 . . ?
C55 C57 H57 119.1 . . ?
C58 C57 C55 121.8(6) . . ?
C58 C57 H57 119.1 . . ?
O63 C78 C75 116.3(6) 4_565 . ?
O62 C78 O63 126.3(5) 4_565 4_565 ?
O62 C78 C75 117.4(5) 4_565 . ?
C75 C74 H74 120.0 . . ?
C73 C74 C75 120.1(6) . . ?
C73 C74 H74 120.0 . . ?
C7 C8 H8 119.5 . . ?
C9 C8 C7 121.1(5) . . ?
C9 C8 H8 119.5 . . ?
C4 C9 H9 119.5 . . ?
C8 C9 C4 120.9(5) . . ?
C8 C9 H9 119.5 . . ?
C59 C60 H60 119.2 . . ?
C59 C60 C54 121.6(6) . . ?
C54 C60 H60 119.2 . . ?
C75 C76 H76 119.5 . . ?
C75 C76 C77 121.0(6) . . ?
C77 C76 H76 119.5 . . ?
C59 C58 H58 120.0 . . ?
C57 C58 C59 119.9(6) . . ?
C57 C58 H58 120.0 . . ?
C69 C73 H73 119.1 . . ?
C74 C73 C69 121.8(6) . . ?
C74 C73 H73 119.1 . . ?
N83 C84 H84A 109.5 . . ?
N83 C84 H84B 109.5 . . ?
N83 C84 H84C 109.5 . . ?
H84A C84 H84B 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
O81 C82 N83 125.4(7) . . ?
O81 C82 H82 117.3 . . ?
N83 C82 H82 117.3 . . ?
C51 C52 H52 119.5 . . ?
C53 C52 C51 120.9(6) . . ?
C53 C52 H52 119.5 . . ?
C60 C54 C55 117.9(5) . . ?
C60 C54 C53 123.2(6) . . ?
C53 C54 C55 118.9(5) . . ?
C76 C77 C69 118.2(6) . . ?
C71 C77 C69 119.6(5) . . ?
C71 C77 C76 122.2(6) . . ?
C67 C72 H72 119.9 . . ?
C71 C72 C67 120.1(6) . . ?
C71 C72 H72 119.9 . . ?
C52 C53 C54 121.0(6) . . ?
C52 C53 H53 119.5 . . ?
C54 C53 H53 119.5 . . ?
O24 C23 C20 118.5(11) . . ?
O24 C23 N25 122.7(11) . . ?
N25 C23 C20 118.7(11) . . ?
C77 C71 H71 119.7 . . ?
C72 C71 C77 120.6(6) . . ?
C72 C71 H71 119.7 . . ?
N83 C85 H85A 109.5 . . ?
N83 C85 H85B 109.5 . . ?
N83 C85 H85C 109.5 . . ?
H85A C85 H85B 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
C23 N25 H25 114.9 . . ?
C23 N25 H25A 121.9 . . ?
C23 N25 C26 130.1(12) . . ?
C23 N25 C26A 116.2(12) . . ?
C26 N25 H25 114.9 . . ?
C26A N25 H25A 121.9 . . ?
C40 N39 H39 113.7 . . ?
C40 N39 H39A 120.7 . . ?
C40 N39 C37 132.5(12) . . ?
C40 N39 C37A 118.6(11) . . ?
C37 N39 H39 113.7 . . ?
C37A N39 H39A 120.7 . . ?
O41 C40 C42 113.9(10) . . ?
O41 C40 N39 122.6(10) . . ?
N39 C40 C42 121.8(11) . . ?
H32A C32 H32B 107.9 . . ?
C30 C32 H32A 109.2 . . ?
C30 C32 H32B 109.2 . . ?
C33 C32 H32A 109.2 . . ?
C33 C32 H32B 109.2 . . ?
C33 C32 C30 111.8(16) . . ?
C27 C26 N25 117.6(9) . . ?
C27 C26 C31 120.0 . . ?
C31 C26 N25 115.7(9) . . ?
C26 C27 H27 120.0 . . ?
C28 C27 C26 120.0 . . ?
C28 C27 H27 120.0 . . ?
C27 C28 H28 120.0 . . ?
C27 C28 C29 120.0 . . ?
C29 C28 H28 120.0 . . ?
C28 C29 C30 120.0 . . ?
C28 C29 C34 131.6(10) . . ?
C30 C29 C34 106.7(9) . . ?
C29 C30 C32 102.6(11) . . ?
C31 C30 C32 129.9(12) . . ?
C31 C30 C29 120.0 . . ?
C26 C31 H31 120.0 . . ?
C30 C31 C26 120.0 . . ?
C30 C31 H31 120.0 . . ?
C38 C37 N39 115.3(9) . . ?
C38 C37 C36 120.0 . . ?
C36 C37 N39 120.4(10) . . ?
C37 C38 H38 120.0 . . ?
C33 C38 C37 120.0 . . ?
C33 C38 H38 120.0 . . ?
C32 C33 C38 133.9(12) . . ?
C32 C33 C34 104.9(12) . . ?
C38 C33 C34 120.0 . . ?
C33 C34 C29 109.4(9) . . ?
C35 C34 C29 130.6(9) . . ?
C35 C34 C33 120.0 . . ?
C34 C35 H35 120.0 . . ?
C34 C35 C36 120.0 . . ?
C36 C35 H35 120.0 . . ?
C37 C36 H36 120.0 . . ?
C35 C36 C37 120.0 . . ?
C35 C36 H36 120.0 . . ?
C2G N3G C5G 119(3) . . ?
N3G C4G H4GA 109.5 . . ?
N3G C4G H4GB 109.5 . . ?
N3G C4G H4GC 109.5 . . ?
H4GA C4G H4GB 109.5 . . ?
H4GA C4G H4GC 109.5 . . ?
H4GB C4G H4GC 109.5 . . ?
N3G C2G H2G 116.7 . . ?
O1G C2G N3G 127(4) . . ?
O1G C2G H2G 116.7 . . ?
N3G C5G H5GA 109.5 . . ?
N3G C5G H5GB 109.5 . . ?
N3G C5G H5GC 109.5 . . ?
H5GA C5G H5GB 109.5 . . ?
H5GA C5G H5GC 109.5 . . ?
H5GB C5G H5GC 109.5 . . ?
H32C C32A H32D 107.6 . . ?
C30A C32A H32C 108.6 . . ?
C30A C32A H32D 108.6 . . ?
C33A C32A H32C 108.6 . . ?
C33A C32A H32D 108.6 . . ?
C33A C32A C30A 114.7(16) . . ?
C27A C26A N25 116.5(10) . . ?
C27A C26A C31A 120.0 . . ?
C31A C26A N25 122.2(10) . . ?
C26A C27A H27A 120.0 . . ?
C26A C27A C28A 120.0 . . ?
C28A C27A H27A 120.0 . . ?
C27A C28A H28A 120.0 . . ?
C29A C28A C27A 120.0 . . ?
C29A C28A H28A 120.0 . . ?
C28A C29A C34A 129.9(10) . . ?
C30A C29A C28A 120.0 . . ?
C30A C29A C34A 109.1(10) . . ?
C29A C30A C32A 101.1(11) . . ?
C29A C30A C31A 120.0 . . ?
C31A C30A C32A 138.5(11) . . ?
C26A C31A H31A 120.0 . . ?
C30A C31A C26A 120.0 . . ?
C30A C31A H31A 120.0 . . ?
C38A C37A N39 120.9(10) . . ?
C38A C37A C36A 120.0 . . ?
C36A C37A N39 115.3(10) . . ?
C37A C38A H38A 120.0 . . ?
C33A C38A C37A 120.0 . . ?
C33A C38A H38A 120.0 . . ?
C32A C33A C38A 136.3(12) . . ?
C32A C33A C34A 103.3(12) . . ?
C38A C33A C34A 120.0 . . ?
C33A C34A C29A 110.5(10) . . ?
C35A C34A C29A 129.4(10) . . ?
C35A C34A C33A 120.0 . . ?
C34A C35A H35A 120.0 . . ?
C36A C35A C34A 120.0 . . ?
C36A C35A H35A 120.0 . . ?
C37A C36A H36A 120.0 . . ?
C35A C36A C37A 120.0 . . ?
C35A C36A H36A 120.0 . . ?

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
Zn1 O16 C14 O15 -2.5(8) 2_444 . . . ?
Zn1 O16 C14 C12 176.7(3) 2_444 . . . ?
Zn1 O3 C2 O1 2.4(8) 3_465 . . . ?
Zn1 O3 C2 C4 -176.5(3) 3_465 . . . ?
Zn1 O1 C2 O3 -0.1(8) . . . . ?
Zn1 O1 C2 C4 178.8(3) . . . . ?
Zn1 O15 C14 O16 0.0(8) 4_565 . . . ?
Zn1 O15 C14 C12 -179.2(3) 4_565 . . . ?
Zn1 N17 C18 C19 176.0(7) . . . . ?
Zn1 N17 C22 C21 -176.1(6) . . . . ?
Zn3 O64 C65 O66 -3.4(8) . . . . ?
Zn3 O64 C65 C67 174.3(4) . . . . ?
Zn3 O49 C50 O48 -2.3(9) . . . . ?
Zn3 O49 C50 C51 177.3(4) . . . . ?
Zn3 O81 C82 N83 -170.3(5) . . . . ?
Zn2 O66 C65 O64 2.5(9) . . . . ?
Zn2 O66 C65 C67 -175.2(4) . . . . ?
Zn2 O48 C50 O49 -0.4(9) . . . . ?
Zn2 O48 C50 C51 -180.0(4) . . . . ?
Zn2 N45 C46 C47 -179.3(6) . . . . ?
Zn2 N45 C44 C43 179.3(7) . . . . ?
O3 C2 C4 C5 156.7(5) . . . . ?
O3 C2 C4 C9 -20.8(8) . . . . ?
O64 C65 C67 C68 -3.7(8) . . . . ?
O64 C65 C67 C72 179.5(6) . . . . ?
O1 C2 C4 C5 -22.4(7) . . . . ?
O1 C2 C4 C9 160.2(5) . . . . ?
O80 C61 C59 C60 173.8(6) 4_575 . . . ?
O80 C61 C59 C58 -6.5(8) 4_575 . . . ?
O66 C65 C67 C68 174.2(6) . . . . ?
O66 C65 C67 C72 -2.6(8) . . . . ?
O79 C61 C59 C60 -5.1(9) 4_575 . . . ?
O79 C61 C59 C58 174.6(6) 4_575 . . . ?
C12 C13 C7 C6 2.5(8) . . . . ?
C12 C13 C7 C8 179.9(6) . . . . ?
C12 C11 C10 C6 0.9(10) . . . . ?
N17 C18 C19 C20 0.0 . . . . ?
C18 N17 C22 C21 0.0 . . . . ?
C18 C19 C20 C21 0.0 . . . . ?
C18 C19 C20 C23 175.0(12) . . . . ?
C19 C20 C21 C22 0.0 . . . . ?
C19 C20 C23 O24 166.6(12) . . . . ?
C19 C20 C23 N25 -10(2) . . . . ?
C20 C21 C22 N17 0.0 . . . . ?
C20 C23 N25 C26 -158.1(14) . . . . ?
C20 C23 N25 C26A 156.3(14) . . . . ?
C21 C20 C23 O24 -18.2(19) . . . . ?
C21 C20 C23 N25 165.2(13) . . . . ?
C22 N17 C18 C19 0.0 . . . . ?
C13 C12 C14 O16 21.9(7) . . . . ?
C13 C12 C14 O15 -158.8(5) . . . . ?
C13 C12 C11 C10 -0.3(9) . . . . ?
C13 C7 C6 C5 176.4(5) . . . . ?
C13 C7 C6 C10 -1.8(8) . . . . ?
C13 C7 C8 C9 -174.9(6) . . . . ?
C2 C4 C5 C6 -176.8(5) . . . . ?
C2 C4 C9 C8 178.1(6) . . . . ?
C65 C67 C72 C71 175.4(7) . . . . ?
C14 C12 C13 C7 -179.7(5) . . . . ?
C14 C12 C11 C10 178.1(6) . . . . ?
C68 C67 C72 C71 -1.3(11) . . . . ?
C68 C69 C73 C74 -179.4(6) . . . . ?
C68 C69 C77 C76 179.5(6) . . . . ?
C68 C69 C77 C71 -1.1(10) . . . . ?
C7 C6 C5 C4 -0.4(8) . . . . ?
C7 C6 C10 C11 0.2(9) . . . . ?
C7 C8 C9 C4 -2.3(10) . . . . ?
C75 C74 C73 C69 0.9(10) . . . . ?
C75 C76 C77 C69 -0.9(10) . . . . ?
C75 C76 C77 C71 179.7(7) . . . . ?
N45 C46 C47 C42 0.0 . . . . ?
C46 N45 C44 C43 0.0 . . . . ?
C46 C47 C42 C43 0.0 . . . . ?
C46 C47 C42 C40 173.3(12) . . . . ?
C47 C42 C43 C44 0.0 . . . . ?
C47 C42 C40 O41 -2(2) . . . . ?
C47 C42 C40 N39 163.5(12) . . . . ?
C42 C43 C44 N45 0.0 . . . . ?
C43 C42 C40 O41 171.4(12) . . . . ?
C43 C42 C40 N39 -22.7(18) . . . . ?
C44 N45 C46 C47 0.0 . . . . ?
C67 C68 C69 C73 178.6(6) . . . . ?
C67 C68 C69 C77 -0.1(9) . . . . ?
C67 C72 C71 C77 0.1(13) . . . . ?
C51 C52 C53 C54 -1.1(13) . . . . ?
C69 C68 C67 C65 -175.4(5) . . . . ?
C69 C68 C67 C72 1.3(10) . . . . ?
C69 C77 C71 C72 1.1(12) . . . . ?
C61 C59 C60 C54 -177.8(6) . . . . ?
C61 C59 C58 C57 178.8(6) . . . . ?
C50 C51 C56 C55 179.1(5) . . . . ?
C50 C51 C52 C53 -179.8(7) . . . . ?
C6 C7 C8 C9 2.6(9) . . . . ?
C55 C57 C58 C59 -0.3(10) . . . . ?
C55 C54 C53 C52 2.7(12) . . . . ?
C56 C51 C50 O49 7.8(9) . . . . ?
C56 C51 C50 O48 -172.5(6) . . . . ?
C56 C51 C52 C53 0.0(12) . . . . ?
C56 C55 C57 C58 -176.8(6) . . . . ?
C56 C55 C54 C60 177.8(6) . . . . ?
C56 C55 C54 C53 -3.2(10) . . . . ?
C11 C12 C13 C7 -1.4(8) . . . . ?
C11 C12 C14 O16 -156.4(5) . . . . ?
C11 C12 C14 O15 22.8(8) . . . . ?
C59 C60 C54 C55 -1.6(10) . . . . ?
C59 C60 C54 C53 179.5(7) . . . . ?
C5 C4 C9 C8 0.7(9) . . . . ?
C5 C6 C10 C11 -178.0(6) . . . . ?
C10 C6 C5 C4 177.8(6) . . . . ?
C57 C55 C56 C51 -179.8(6) . . . . ?
C57 C55 C54 C60 -0.2(10) . . . . ?
C57 C55 C54 C53 178.7(7) . . . . ?
C78 C75 C74 C73 177.0(6) . . . . ?
C78 C75 C76 C77 -177.0(6) . . . . ?
C74 C75 C78 O63 5.5(8) . . . 4_565 ?
C74 C75 C78 O62 -175.6(5) . . . 4_565 ?
C74 C75 C76 C77 1.1(10) . . . . ?
C8 C7 C6 C5 -1.2(8) . . . . ?
C8 C7 C6 C10 -179.4(6) . . . . ?
C9 C4 C5 C6 0.7(8) . . . . ?
C60 C59 C58 C57 -1.5(10) . . . . ?
C60 C54 C53 C52 -178.4(8) . . . . ?
C76 C75 C78 O63 -176.4(6) . . . 4_565 ?
C76 C75 C78 O62 2.5(8) . . . 4_565 ?
C76 C75 C74 C73 -1.1(10) . . . . ?
C76 C77 C71 C72 -179.5(8) . . . . ?
C58 C59 C60 C54 2.5(10) . . . . ?
C73 C69 C77 C76 0.7(10) . . . . ?
C73 C69 C77 C71 -179.8(7) . . . . ?
C84 N83 C82 O81 6.1(10) . . . . ?
C52 C51 C50 O49 -172.4(6) . . . . ?
C52 C51 C50 O48 7.2(9) . . . . ?
C52 C51 C56 C55 -0.6(10) . . . . ?
C54 C55 C56 C51 2.3(9) . . . . ?
C54 C55 C57 C58 1.2(10) . . . . ?
C77 C69 C73 C74 -0.8(10) . . . . ?
O24 C23 N25 C26 25(3) . . . . ?
O24 C23 N25 C26A -20(3) . . . . ?
C23 C20 C21 C22 -175.3(11) . . . . ?
C23 N25 C26 C27 -178.9(16) . . . . ?
C23 N25 C26 C31 -28(2) . . . . ?
C23 N25 C26A C27A -154.9(14) . . . . ?
C23 N25 C26A C31A 38(2) . . . . ?
C85 N83 C82 O81 -179.7(7) . . . . ?
N25 C26 C27 C28 150.0(15) . . . . ?
N25 C26 C31 C30 -150.6(15) . . . . ?
N25 C26A C27A C28A -167.1(17) . . . . ?
N25 C26A C31A C30A 166.3(18) . . . . ?
N39 C37 C38 C33 156.7(16) . . . . ?
N39 C37 C36 C35 -155.6(17) . . . . ?
N39 C37A C38A C33A -157.3(16) . . . . ?
N39 C37A C36A C35A 158.5(16) . . . . ?
C40 C42 C43 C44 -174.3(10) . . . . ?
C40 N39 C37 C38 27(2) . . . . ?
C40 N39 C37 C36 -176.4(15) . . . . ?
C40 N39 C37A C38A -43.0(19) . . . . ?
C40 N39 C37A C36A 158.8(13) . . . . ?
C32 C30 C31 C26 -144(2) . . . . ?
C32 C33 C34 C29 10.5(19) . . . . ?
C32 C33 C34 C35 -169(2) . . . . ?
C26 C27 C28 C29 0.0 . . . . ?
C27 C26 C31 C30 0.0 . . . . ?
C27 C28 C29 C30 0.0 . . . . ?
C27 C28 C29 C34 163(2) . . . . ?
C28 C29 C30 C32 152.6(17) . . . . ?
C28 C29 C30 C31 0.0 . . . . ?
C28 C29 C34 C33 -161.3(14) . . . . ?
C28 C29 C34 C35 18(3) . . . . ?
C29 C30 C31 C26 0.0 . . . . ?
C29 C34 C35 C36 -180(2) . . . . ?
C30 C32 C33 C38 172.7(16) . . . . ?
C30 C32 C33 C34 -20(2) . . . . ?
C30 C29 C34 C33 3.2(16) . . . . ?
C30 C29 C34 C35 -177.1(14) . . . . ?
C31 C26 C27 C28 0.0 . . . . ?
C37 N39 C40 C42 157.5(14) . . . . ?
C37 N39 C40 O41 -38(3) . . . . ?
C37 C38 C33 C32 165(3) . . . . ?
C37 C38 C33 C34 0.0 . . . . ?
C38 C37 C36 C35 0.0 . . . . ?
C38 C33 C34 C29 179.7(19) . . . . ?
C38 C33 C34 C35 0.0 . . . . ?
C33 C32 C30 C29 22(2) . . . . ?
C33 C32 C30 C31 171.0(16) . . . . ?
C33 C34 C35 C36 0.0 . . . . ?
C34 C29 C30 C32 -14.1(17) . . . . ?
C34 C29 C30 C31 -166.7(18) . . . . ?
C34 C35 C36 C37 0.0 . . . . ?
C36 C37 C38 C33 0.0 . . . . ?
C5G N3G C2G O1G 165(3) . . . . ?
C32A C30A C31A C26A -171(3) . . . . ?
C32A C33A C34A C29A -9(2) . . . . ?
C32A C33A C34A C35A 174(2) . . . . ?
C26A C27A C28A C29A 0.0 . . . . ?
C27A C26A C31A C30A 0.0 . . . . ?
C27A C28A C29A C30A 0.0 . . . . ?
C27A C28A C29A C34A 167(2) . . . . ?
C28A C29A C30A C32A 174(2) . . . . ?
C28A C29A C30A C31A 0.0 . . . . ?
C28A C29A C34A C33A -165.6(14) . . . . ?
C28A C29A C34A C35A 11(3) . . . . ?
C29A C30A C31A C26A 0.0 . . . . ?
C29A C34A C35A C36A -176(2) . . . . ?
C30A C32A C33A C38A -175.3(18) . . . . ?
C30A C32A C33A C34A 12(3) . . . . ?
C30A C29A C34A C33A 2.6(16) . . . . ?
C30A C29A C34A C35A 179.4(14) . . . . ?
C31A C26A C27A C28A 0.0 . . . . ?
C37A N39 C40 C42 -150.8(14) . . . . ?
C37A N39 C40 O41 14(2) . . . . ?
C37A C38A C33A C32A -172(3) . . . . ?
C37A C38A C33A C34A 0.0 . . . . ?
C38A C37A C36A C35A 0.0 . . . . ?
C38A C33A C34A C29A 177.1(19) . . . . ?
C38A C33A C34A C35A 0.0 . . . . ?
C33A C32A C30A C29A -10(3) . . . . ?
C33A C32A C30A C31A 161(2) . . . . ?
C33A C34A C35A C36A 0.0 . . . . ?
C34A C29A C30A C32A 4.2(19) . . . . ?
C34A C29A C30A C31A -169.6(19) . . . . ?
C34A C35A C36A C37A 0.0 . . . . ?
C36A C37A C38A C33A 0.0 . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.615 -0.942 -0.824 5467.3 846.8 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
# start Validation Reply Form
_vrf_PLAT097_PUM310              
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PROBLEM: Large Reported Max.  (Positive) Residual Density       6.24 eA-3  
RESPONSE: This might be associate to a weak absorbtion correction procedure thus residual electron density satellites are observed close to metallic centres.
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_vrf_PLAT971_PUM310              
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PROBLEM: Check Calcd Resid. Dens.  0.09Ang From N17             6.10 eA-3  
RESPONSE: This might be associate to a weak absorbtion correction procedure thus residual electron density satellites are observed close to metallic centres.
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# end Validation Reply Form
