#------------------------------------------------------------------------------
#$Date: 2023-04-04 13:18:31 +0300 (Tue, 04 Apr 2023) $
#$Revision: 282339 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/63/7246378.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7246378
loop_
_publ_author_name
'Delledonne, Andrea'
'Orlandini, Martina'
'Terenziani, Francesca'
'Mazzeo, Paolo Pio'
'Bacchi, Alessia'
'Carlucci, Lucia'
'Comotti, Angiolina'
'Perego, Jacopo'
'Pelagatti, Paolo'
_publ_section_title
;
 Luminescence properties of mixed-ligand MOFs containing fluorene
 scaffolds functionalized with isonicotinoyl arms
;
_journal_issue                   14
_journal_name_full               CrystEngComm
_journal_page_first              2085
_journal_page_last               2095
_journal_paper_doi               10.1039/D3CE00087G
_journal_volume                  25
_journal_year                    2023
_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
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2022-10-24
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2022-10-24 deposited with the CCDC.	2023-02-28 downloaded from the CCDC.
;
_cell_angle_alpha                104.948(3)
_cell_angle_beta                 103.585(3)
_cell_angle_gamma                90.131(3)
_cell_formula_units_Z            2
_cell_length_a                   17.6312(7)
_cell_length_b                   19.4232(4)
_cell_length_c                   31.8390(12)
_cell_measurement_reflns_used    65457
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.944
_cell_measurement_theta_min      1.554
_cell_volume                     10216.7(6)
_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)'
_diffrn_ambient_temperature      100.00
_diffrn_measured_fraction_theta_full 0.916
_diffrn_measured_fraction_theta_max 0.913
_diffrn_measurement_device_type  'Synchrotron ELETTRA XRD1'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.700
_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
_exptl_absorpt_coefficient_mu    0.719
_exptl_crystal_density_diffrn    0.946
_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
_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_restrained_S_all      1.512
_refine_ls_R_factor_all          0.1688
_refine_ls_R_factor_gt           0.1422
_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
_reflns_Friedel_coverage         0.000
_reflns_number_gt                24457
_reflns_number_total             38133
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3ce00087g2.cif
_cod_data_source_block           pum310me2
_cod_depositor_comments
'Adding full bibliography for 7246378--7246380.cif.'
_cod_database_code               7246378
_shelx_shelxl_version_number     2014/7
_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.
;
_shelx_estimated_absorpt_t_max   0.986
_shelx_estimated_absorpt_t_min   0.958
_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)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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 . . .
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'
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_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_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) . . . . ?
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 ?
