#------------------------------------------------------------------------------
#$Date: 2021-01-17 06:47:41 +0200 (Sun, 17 Jan 2021) $
#$Revision: 261019 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/21/7242108.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_7242108
loop_
_publ_author_name
'Meng, Ye'
'Zhao, Weiwei'
'Zheng, Jun'
'Jiang, Daofa'
'Gao, Jie'
'Jin, Yanmei'
'Ma, Peihua'
_publ_section_title
;
 Host--guest modes and supramolecular frameworks of complexes of
 tetramethyl cucurbit[6]uril with 4-chloroaniline and
 4,4′-diaminostilbene
;
_journal_issue                   6
_journal_name_full               'RSC Advances'
_journal_page_first              3470
_journal_page_last               3475
_journal_paper_doi               10.1039/D0RA09074C
_journal_volume                  11
_journal_year                    2021
_chemical_formula_moiety
'Cl7 Zn2, 2(Cl4 Zn), 2(C6 H7 Cl N), 4(H2 O), 2(C40 H44 N24 O12)'
_chemical_formula_sum            'C92 H110 Cl17 N50 O28 Zn4'
_chemical_formula_weight         3228.42
_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
_audit_block_doi                 10.5517/ccdc.csd.cc26ft9s
_audit_creation_date             2020-10-12
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-10-17 deposited with the CCDC.	2021-01-15 downloaded from the CCDC.
;
_cell_angle_alpha                105.503(9)
_cell_angle_beta                 104.705(8)
_cell_angle_gamma                104.621(5)
_cell_formula_units_Z            2
_cell_length_a                   18.070(3)
_cell_length_b                   21.050(3)
_cell_length_c                   21.095(5)
_cell_measurement_reflns_used    9331
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      27.20
_cell_measurement_theta_min      2.34
_cell_volume                     7023(2)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_temperature      273.15
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0444
_diffrn_reflns_av_unetI/netI     0.0360
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            173388
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.349
_diffrn_reflns_theta_min         2.339
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.082
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6352
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0753 before and 0.0486 after correction.
The Ratio of minimum to maximum transmission is 0.8518.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.527
_exptl_crystal_description       block
_exptl_crystal_F_000             3290
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.339
_refine_diff_density_min         -0.813
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1730
_refine_ls_number_reflns         34881
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0783
_refine_ls_R_factor_gt           0.0531
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0903P)²+3.6005P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1542
_refine_ls_wR_factor_ref         0.1702
_reflns_Friedel_coverage         0.000
_reflns_number_gt                23781
_reflns_number_total             34881
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0ra09074c3.cif
_cod_data_source_block           mm
_cod_database_code               7242108
_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   0.855
_shelx_estimated_absorpt_t_min   0.737
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2.a Riding coordinates:
 O1(H1A,H1B), O2(H2A,H2B), O15(H15A,H15B), O16(H16A,H16B)
2.b Ternary CH refined with riding coordinates:
 C16(H16), C28(H28), C38(H38), C41(H41), C46(H46), C55(H55), C61(H61),
 C78(H78), C5(H5), C18(H18), C25(H25), C35(H35), C53(H53), C60(H60), C66(H66),
 C76(H76)
2.c Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C29(H29A,H29B), C31(H31A,H31B), C39(H39A,H39B), C45(H45A,H45B),
 C48(H48A,H48B), C50(H50A,H50B), C51(H51A,H51B), C54(H54A,H54B), C59(H59A,H59B),
  C64(H64A,H64B), C84(H84A,H84B), C13(H13A,H13B), C32(H32A,H32B), C37(H37A,
 H37B), C40(H40A,H40B), C42(H42A,H42B), C43(H43A,H43B), C47(H47A,H47B),
 C58(H58A,H58B), C62(H62A,H62B), C65(H65A,H65B), C75(H75A,H75B), C81(H81A,H81B)
2.d Aromatic/amide H refined with riding coordinates:
 C85(H85), C88(H88), C89(H89), C91(H91), C86(H86), C87(H87), C90(H90), C92(H92)
2.e Idealised Me refined as rotating group:
 N50(H50C,H50D,H50E), N49(H49A,H49B,H49C), C69(H69A,H69B,H69C), C71(H71A,H71B,
 H71C), C80(H80A,H80B,H80C), C83(H83A,H83B,H83C), C72(H72A,H72B,H72C), C73(H73A,
 H73B,H73C), C74(H74A,H74B,H74C), C77(H77A,H77B,H77C)
;
_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 0.80845(2) 0.80803(2) 1.06555(2) 0.04938(10) Uani 1 1 d . . . . .
Zn2 Zn 0.69165(2) 0.93453(2) 1.19205(2) 0.04945(10) Uani 1 1 d . . . . .
Cl1 Cl 0.70522(5) 0.72344(5) 0.97771(5) 0.0591(2) Uani 1 1 d . . . . .
Cl2 Cl 0.79482(5) 1.02241(5) 1.27659(5) 0.0590(2) Uani 1 1 d . . . . .
Cl5 Cl 0.75022(7) 0.89227(6) 1.10792(6) 0.0744(3) Uani 1 1 d . . . . .
Cl8 Cl 0.86375(7) 0.77526(5) 1.15438(6) 0.0812(3) Uani 1 1 d . . . . .
Cl9 Cl 0.63635(7) 0.84569(6) 1.22469(5) 0.0811(3) Uani 1 1 d . . . . .
Cl10 Cl 0.59327(8) 0.96419(6) 1.13141(6) 0.0911(4) Uani 1 1 d . . . . .
Cl11 Cl 0.90681(8) 0.86862(6) 1.03584(7) 0.0905(4) Uani 1 1 d . . . . .
Zn3 Zn -0.32314(2) 0.46542(2) 0.73579(2) 0.05455(11) Uani 1 1 d . . . . .
Cl3 Cl -0.31194(7) 0.56006(4) 0.82598(4) 0.0694(3) Uani 1 1 d . . . . .
Cl12 Cl -0.40413(8) 0.47200(6) 0.63953(6) 0.0932(4) Uani 1 1 d . . . . .
Cl15 Cl -0.37395(9) 0.36625(5) 0.75637(6) 0.0945(4) Uani 1 1 d . . . . .
Cl17 Cl -0.19986(9) 0.47435(10) 0.72854(12) 0.1315(6) Uani 1 1 d . . . . .
Zn4 Zn 0.82314(2) 0.26417(2) 0.53458(2) 0.05476(11) Uani 1 1 d . . . . .
Cl4 Cl 0.81195(7) 0.17402(4) 0.43994(5) 0.0696(3) Uani 1 1 d . . . . .
Cl13 Cl 0.90415(8) 0.36045(5) 0.52807(6) 0.0937(4) Uani 1 1 d . . . . .
Cl14 Cl 0.87392(9) 0.24352(6) 0.63382(6) 0.0948(4) Uani 1 1 d . . . . .
Cl16 Cl 0.69982(9) 0.27153(12) 0.52578(11) 0.1325(6) Uani 1 1 d . . . . .
Cl6 Cl 0.31065(7) 0.51121(5) 0.78666(6) 0.0686(2) Uani 1 1 d . . . . .
N50 N 0.21284(18) 0.74282(14) 0.93163(16) 0.0544(7) Uani 1 1 d . . . . .
H50C H 0.1932 0.7620 0.9014 0.065 Uiso 1 1 calc GR . . . .
H50D H 0.2569 0.7749 0.9662 0.065 Uiso 1 1 calc GR . . . .
H50E H 0.1752 0.7271 0.9493 0.065 Uiso 1 1 calc GR . . . .
C63 C 0.23471(19) 0.68388(17) 0.89530(17) 0.0467(7) Uani 1 1 d . . . . .
C79 C 0.27978(19) 0.57699(16) 0.82880(17) 0.0462(7) Uani 1 1 d . . . . .
C85 C 0.2367(3) 0.5681(2) 0.8725(3) 0.0772(13) Uani 1 1 d . . . . .
H85 H 0.2229 0.5257 0.8798 0.093 Uiso 1 1 calc R . . . .
C88 C 0.2137(3) 0.6220(2) 0.9058(2) 0.0671(11) Uani 1 1 d . . . . .
H88 H 0.1841 0.6158 0.9352 0.081 Uiso 1 1 calc R . . . .
C89 C 0.2768(3) 0.6917(2) 0.8510(3) 0.0824(15) Uani 1 1 d . . . . .
H89 H 0.2906 0.7339 0.8432 0.099 Uiso 1 1 calc R . . . .
C91 C 0.2988(3) 0.6382(2) 0.8180(3) 0.0724(12) Uani 1 1 d . . . . .
H91 H 0.3274 0.6441 0.7878 0.087 Uiso 1 1 calc R . . . .
Cl7 Cl 0.18928(7) 0.21333(6) 0.48873(5) 0.0686(2) Uani 1 1 d . . . . .
N49 N 0.28718(18) 0.06845(16) 0.25712(15) 0.0542(7) Uani 1 1 d . . . . .
H49A H 0.2429 0.0345 0.2246 0.065 Uiso 1 1 calc GR . . . .
H49B H 0.3242 0.0500 0.2725 0.065 Uiso 1 1 calc GR . . . .
H49C H 0.3076 0.0992 0.2387 0.065 Uiso 1 1 calc GR . . . .
C67 C 0.26528(19) 0.10446(17) 0.31622(17) 0.0462(7) Uani 1 1 d . . . . .
C82 C 0.21999(19) 0.17112(17) 0.42307(17) 0.0461(7) Uani 1 1 d . . . . .
C86 C 0.2858(3) 0.0943(2) 0.3781(2) 0.0667(10) Uani 1 1 d . . . . .
H86 H 0.3153 0.0646 0.3843 0.080 Uiso 1 1 calc R . . . .
C87 C 0.2633(3) 0.1274(3) 0.4317(2) 0.0790(13) Uani 1 1 d . . . . .
H87 H 0.2776 0.1201 0.4741 0.095 Uiso 1 1 calc R . . . .
C90 C 0.2011(3) 0.1819(2) 0.3619(2) 0.0725(12) Uani 1 1 d . . . . .
H90 H 0.1725 0.2122 0.3560 0.087 Uiso 1 1 calc R . . . .
C92 C 0.2231(3) 0.1491(3) 0.3086(2) 0.0823(15) Uani 1 1 d . . . . .
H92 H 0.2093 0.1571 0.2665 0.099 Uiso 1 1 calc R . . . .
O1 O 0.4330(5) -0.0767(3) 0.1866(3) 0.182(3) Uani 1 1 d . . . . .
H1A H 0.3884 -0.0798 0.1581 0.274 Uiso 1 1 d R . . . .
H1B H 0.4643 -0.0787 0.1628 0.274 Uiso 1 1 d R . . . .
O2 O 0.4022(2) 0.00955(16) 0.29981(15) 0.0766(8) Uani 1 1 d . . . . .
H2A H 0.4210 -0.0031 0.2673 0.115 Uiso 1 1 d R . . . .
H2B H 0.3794 -0.0284 0.3049 0.115 Uiso 1 1 d R . . . .
O3 O 0.23933(15) -0.07889(13) 0.31889(12) 0.0580(6) Uani 1 1 d . . . . .
O4 O 0.13252(15) -0.03403(12) 0.17258(13) 0.0557(6) Uani 1 1 d . . . . .
O5 O 0.20359(14) 0.10221(11) 0.13118(12) 0.0478(5) Uani 1 1 d . . . . .
O6 O 0.38330(13) 0.18907(11) 0.24339(11) 0.0456(5) Uani 1 1 d . . . . .
O7 O 0.49511(15) 0.14515(12) 0.38972(12) 0.0521(5) Uani 1 1 d . . . . .
O8 O 0.42736(14) 0.00657(12) 0.43289(11) 0.0488(5) Uani 1 1 d . . . . .
O9 O 0.26084(15) 0.37321(13) 0.43472(12) 0.0542(6) Uani 1 1 d . . . . .
O10 O 0.07742(13) 0.27305(11) 0.32689(11) 0.0440(5) Uani 1 1 d . . . . .
O11 O -0.00315(14) 0.12841(12) 0.36861(12) 0.0498(5) Uani 1 1 d . . . . .
O12 O 0.08613(14) 0.07049(13) 0.51515(13) 0.0519(5) Uani 1 1 d . . . . .
O13 O 0.27679(14) 0.16951(12) 0.61461(12) 0.0494(5) Uani 1 1 d . . . . .
O14 O 0.36753(15) 0.32974(12) 0.58715(13) 0.0551(6) Uani 1 1 d . . . . .
N1 N 0.19049(14) 0.21085(12) 0.16712(12) 0.0356(5) Uani 1 1 d . . . . .
N2 N 0.45209(15) 0.26451(12) 0.58077(13) 0.0384(5) Uani 1 1 d . . . . .
N3 N 0.27451(14) 0.34514(12) 0.32572(12) 0.0386(5) Uani 1 1 d . . . . .
N4 N 0.49390(14) 0.25677(12) 0.43721(12) 0.0372(5) Uani 1 1 d . . . . .
N6 N -0.01821(15) 0.08381(13) 0.25170(13) 0.0396(5) Uani 1 1 d . . . . .
N7 N 0.13695(14) 0.28163(12) 0.24367(12) 0.0354(5) Uani 1 1 d . . . . .
N10 N 0.29652(14) 0.06340(12) 0.58289(12) 0.0372(5) Uani 1 1 d . . . . .
N12 N 0.46306(15) 0.09423(12) 0.53981(13) 0.0376(5) Uani 1 1 d . . . . .
N14 N 0.08231(15) 0.11617(12) 0.13573(13) 0.0392(5) Uani 1 1 d . . . . .
N15 N 0.35675(14) -0.00186(12) 0.50927(12) 0.0391(5) Uani 1 1 d . . . . .
N16 N 0.39932(14) 0.16111(12) 0.60823(12) 0.0365(5) Uani 1 1 d . . . . .
N18 N 0.50648(14) 0.19401(12) 0.50562(12) 0.0367(5) Uani 1 1 d . . . . .
N20 N 0.03404(15) 0.01752(12) 0.17166(13) 0.0403(5) Uani 1 1 d . . . . .
N21 N 0.44273(15) 0.32892(12) 0.51369(12) 0.0379(5) Uani 1 1 d . . . . .
N27 N 0.22050(15) -0.06195(13) 0.42529(13) 0.0441(6) Uani 1 1 d . . . . .
N31 N 0.32866(14) 0.27752(13) 0.24833(12) 0.0390(5) Uani 1 1 d . . . . .
N36 N 0.37888(15) 0.36329(13) 0.41877(12) 0.0411(5) Uani 1 1 d . . . . .
N37 N 0.03491(14) 0.18415(12) 0.21992(12) 0.0358(5) Uani 1 1 d . . . . .
N38 N -0.00641(15) 0.01637(13) 0.31541(13) 0.0415(5) Uani 1 1 d . . . . .
N40 N 0.42773(15) 0.28884(13) 0.34190(13) 0.0398(5) Uani 1 1 d . . . . .
N42 N 0.15831(15) -0.00495(14) 0.50336(13) 0.0441(6) Uani 1 1 d . . . . .
N45 N 0.04618(16) -0.04998(13) 0.23536(14) 0.0454(6) Uani 1 1 d . . . . .
N46 N 0.11726(16) -0.07809(13) 0.33225(13) 0.0456(6) Uani 1 1 d . . . . .
N47 N 0.05726(15) -0.01738(14) 0.41040(14) 0.0438(6) Uani 1 1 d . . . . .
C2 C 0.49804(17) 0.19370(15) 0.43909(15) 0.0371(6) Uani 1 1 d . . . . .
C3 C 0.41565(18) 0.30951(14) 0.56260(15) 0.0388(6) Uani 1 1 d . . . . .
C6 C 0.37977(17) 0.24609(16) 0.27502(15) 0.0383(6) Uani 1 1 d . . . . .
C8 C 0.30073(18) 0.36153(15) 0.39658(16) 0.0403(6) Uani 1 1 d . . . . .
C9 C -0.03327(18) 0.14074(15) 0.23151(17) 0.0404(6) Uani 1 1 d . . . . .
H9A H -0.0465 0.1702 0.2678 0.049 Uiso 1 1 calc R . . . .
H9B H -0.0804 0.1215 0.1888 0.049 Uiso 1 1 calc R . . . .
C11 C 0.04968(17) 0.17263(14) 0.15327(14) 0.0350(5) Uani 1 1 d . . . . .
C12 C 0.12608(16) 0.24067(14) 0.17172(14) 0.0345(5) Uani 1 1 d . . . . .
C16 C 0.50998(16) 0.30629(14) 0.50584(14) 0.0359(5) Uani 1 1 d . . . . .
H16 H 0.5602 0.3463 0.5205 0.043 Uiso 1 1 calc R . . . .
C21 C 0.41662(17) 0.03095(15) 0.48858(15) 0.0376(6) Uani 1 1 d . . . . .
C22 C -0.00866(16) 0.08157(16) 0.31721(16) 0.0395(6) Uani 1 1 d . . . . .
C23 C 0.43826(16) 0.10754(14) 0.60118(14) 0.0346(5) Uani 1 1 d . . . . .
C24 C 0.32010(17) 0.13466(15) 0.60319(14) 0.0373(6) Uani 1 1 d . . . . .
C27 C 0.36409(17) 0.03755(14) 0.58078(14) 0.0358(6) Uani 1 1 d . . . . .
C28 C -0.02193(18) -0.03001(15) 0.24533(16) 0.0425(6) Uani 1 1 d . . . . .
H28 H -0.0715 -0.0710 0.2292 0.051 Uiso 1 1 calc R . . . .
C29 C 0.19878(17) 0.34934(14) 0.28651(15) 0.0385(6) Uani 1 1 d . . . . .
H29A H 0.2095 0.3757 0.2566 0.046 Uiso 1 1 calc R . . . .
H29B H 0.1780 0.3750 0.3191 0.046 Uiso 1 1 calc R . . . .
C31 C 0.4420(2) 0.23648(15) 0.63500(15) 0.0424(6) Uani 1 1 d . . . . .
H31A H 0.4120 0.2598 0.6595 0.051 Uiso 1 1 calc R . . . .
H31B H 0.4953 0.2471 0.6687 0.051 Uiso 1 1 calc R . . . .
C33 C 0.07671(19) -0.02338(15) 0.19153(16) 0.0431(6) Uani 1 1 d . . . . .
C34 C 0.16263(17) 0.13964(15) 0.14321(14) 0.0372(6) Uani 1 1 d . . . . .
C36 C 0.1971(2) -0.07372(15) 0.35547(16) 0.0448(7) Uani 1 1 d . . . . .
C38 C -0.03041(17) 0.01720(15) 0.20060(15) 0.0394(6) Uani 1 1 d . . . . .
H38 H -0.0841 -0.0015 0.1638 0.047 Uiso 1 1 calc R . . . .
C39 C 0.27354(17) 0.25007(16) 0.17675(15) 0.0392(6) Uani 1 1 d . . . . .
H39A H 0.2940 0.2197 0.1479 0.047 Uiso 1 1 calc R . . . .
H39B H 0.2732 0.2889 0.1603 0.047 Uiso 1 1 calc R . . . .
C41 C 0.51754(16) 0.26211(14) 0.55332(14) 0.0351(5) Uani 1 1 d . . . . .
H41 H 0.5708 0.2821 0.5909 0.042 Uiso 1 1 calc R . . . .
C45 C -0.01566(17) -0.00909(18) 0.37147(17) 0.0462(7) Uani 1 1 d . . . . .
H45A H -0.0308 0.0235 0.4034 0.055 Uiso 1 1 calc R . . . .
H45B H -0.0597 -0.0540 0.3516 0.055 Uiso 1 1 calc R . . . .
C46 C 0.34052(17) 0.34440(15) 0.29809(15) 0.0378(6) Uani 1 1 d . . . . .
H46 H 0.3534 0.3823 0.2797 0.045 Uiso 1 1 calc R . . . .
C48 C 0.52895(17) 0.14111(15) 0.52995(16) 0.0396(6) Uani 1 1 d . . . . .
H48A H 0.5472 0.1139 0.4962 0.048 Uiso 1 1 calc R . . . .
H48B H 0.5742 0.1642 0.5740 0.048 Uiso 1 1 calc R . . . .
C50 C 0.21457(17) 0.02196(17) 0.57469(15) 0.0423(6) Uani 1 1 d . . . . .
H50A H 0.2171 -0.0172 0.5901 0.051 Uiso 1 1 calc R . . . .
H50B H 0.1939 0.0508 0.6048 0.051 Uiso 1 1 calc R . . . .
C51 C 0.29526(18) -0.06887(15) 0.46308(16) 0.0426(6) Uani 1 1 d . . . . .
H51A H 0.3166 -0.0925 0.4297 0.051 Uiso 1 1 calc R . . . .
H51B H 0.2833 -0.0979 0.4905 0.051 Uiso 1 1 calc R . . . .
C54 C 0.0382(2) 0.04157(15) 0.11431(15) 0.0437(6) Uani 1 1 d . . . . .
H54A H -0.0168 0.0310 0.0837 0.052 Uiso 1 1 calc R . . . .
H54B H 0.0642 0.0156 0.0875 0.052 Uiso 1 1 calc R . . . .
C55 C 0.15238(18) -0.06817(16) 0.45069(16) 0.0436(6) Uani 1 1 d . . . . .
H55 H 0.1413 -0.1086 0.4660 0.052 Uiso 1 1 calc R . . . .
C59 C 0.50045(17) 0.27821(17) 0.37884(16) 0.0415(6) Uani 1 1 d . . . . .
H59A H 0.5115 0.2427 0.3462 0.050 Uiso 1 1 calc R . . . .
H59B H 0.5463 0.3216 0.3958 0.050 Uiso 1 1 calc R . . . .
C61 C 0.41254(17) 0.35406(15) 0.36277(15) 0.0394(6) Uani 1 1 d . . . . .
H61 H 0.4604 0.3946 0.3727 0.047 Uiso 1 1 calc R . . . .
C64 C 0.4275(2) 0.38569(15) 0.49244(15) 0.0430(6) Uani 1 1 d . . . . .
H64A H 0.4793 0.4208 0.5018 0.052 Uiso 1 1 calc R . . . .
H64B H 0.3997 0.4075 0.5206 0.052 Uiso 1 1 calc R . . . .
C68 C 0.08293(17) 0.24824(14) 0.26916(15) 0.0355(6) Uani 1 1 d . . . . .
C69 C 0.3757(2) -0.00505(17) 0.62780(17) 0.0490(7) Uani 1 1 d . . . . .
H69A H 0.3832 0.0226 0.6748 0.073 Uiso 1 1 calc GR . . . .
H69B H 0.4227 -0.0183 0.6274 0.073 Uiso 1 1 calc GR . . . .
H69C H 0.3284 -0.0465 0.6110 0.073 Uiso 1 1 calc GR . . . .
C70 C 0.09956(17) 0.02152(16) 0.47966(17) 0.0415(6) Uani 1 1 d . . . . .
C71 C 0.1162(2) 0.28253(17) 0.12372(17) 0.0456(7) Uani 1 1 d . . . . .
H71A H 0.1654 0.3219 0.1386 0.068 Uiso 1 1 calc GR . . . .
H71B H 0.0716 0.2990 0.1256 0.068 Uiso 1 1 calc GR . . . .
H71C H 0.1054 0.2532 0.0766 0.068 Uiso 1 1 calc GR . . . .
C78 C 0.08091(18) -0.07754(16) 0.38617(17) 0.0452(7) Uani 1 1 d . . . . .
H78 H 0.0360 -0.1215 0.3726 0.054 Uiso 1 1 calc R . . . .
C80 C -0.02535(19) 0.16194(19) 0.09340(17) 0.0491(7) Uani 1 1 d . . . . .
H80A H -0.0120 0.1584 0.0516 0.074 Uiso 1 1 calc GR . . . .
H80B H -0.0437 0.2011 0.1052 0.074 Uiso 1 1 calc GR . . . .
H80C H -0.0678 0.1196 0.0856 0.074 Uiso 1 1 calc GR . . . .
C83 C 0.50897(19) 0.12502(18) 0.66749(16) 0.0482(7) Uani 1 1 d . . . . .
H83A H 0.5305 0.0874 0.6628 0.072 Uiso 1 1 calc GR . . . .
H83B H 0.4903 0.1312 0.7067 0.072 Uiso 1 1 calc GR . . . .
H83C H 0.5508 0.1676 0.6749 0.072 Uiso 1 1 calc GR . . . .
C84 C 0.0698(2) -0.10300(16) 0.25820(17) 0.0511(8) Uani 1 1 d . . . . .
H84A H 0.1014 -0.1205 0.2313 0.061 Uiso 1 1 calc R . . . .
H84B H 0.0211 -0.1420 0.2482 0.061 Uiso 1 1 calc R . . . .
O15 O 0.0676(5) 0.8136(3) 1.0768(3) 0.185(3) Uani 1 1 d . . . . .
H15A H 0.0352 0.8360 1.0820 0.278 Uiso 1 1 d R . . . .
H15B H 0.1083 0.8428 1.0749 0.278 Uiso 1 1 d R . . . .
O16 O 0.09782(19) 0.70020(15) 0.99045(17) 0.0772(8) Uani 1 1 d . . . . .
H16A H 0.0791 0.7328 1.0030 0.116 Uiso 1 1 d R . . . .
H16B H 0.1207 0.6951 1.0284 0.116 Uiso 1 1 d R . . . .
O17 O 0.26054(15) 0.68121(12) 1.07900(14) 0.0579(6) Uani 1 1 d . . . . .
O18 O 0.36759(15) 0.82754(12) 1.03419(12) 0.0548(6) Uani 1 1 d . . . . .
O19 O 0.29657(14) 0.86885(11) 0.89778(12) 0.0476(5) Uani 1 1 d . . . . .
O20 O 0.11668(13) 0.75665(11) 0.81085(12) 0.0456(5) Uani 1 1 d . . . . .
O21 O 0.00490(15) 0.61030(12) 0.85498(12) 0.0520(5) Uani 1 1 d . . . . .
O22 O 0.07274(14) 0.56710(11) 0.99350(12) 0.0491(5) Uani 1 1 d . . . . .
O23 O 0.41397(14) 0.48487(12) 0.92970(13) 0.0525(5) Uani 1 1 d . . . . .
O24 O 0.22316(14) 0.38534(12) 0.83051(12) 0.0494(5) Uani 1 1 d . . . . .
O25 O 0.13260(15) 0.41288(13) 0.67038(13) 0.0546(6) Uani 1 1 d . . . . .
O26 O 0.23927(15) 0.56521(11) 0.62689(13) 0.0531(5) Uani 1 1 d . . . . .
O27 O 0.42243(14) 0.67310(10) 0.72701(11) 0.0449(5) Uani 1 1 d . . . . .
O28 O 0.50321(14) 0.63141(11) 0.87155(12) 0.0499(5) Uani 1 1 d . . . . .
N5 N 0.30957(14) 0.83289(12) 0.78914(12) 0.0358(5) Uani 1 1 d . . . . .
N8 N 0.20344(14) 0.41703(12) 0.93667(12) 0.0365(5) Uani 1 1 d . . . . .
N9 N 0.00602(15) 0.56293(12) 0.74341(13) 0.0382(5) Uani 1 1 d . . . . .
N11 N 0.04787(15) 0.41919(12) 0.73553(13) 0.0391(5) Uani 1 1 d . . . . .
N13 N -0.00642(14) 0.49443(12) 0.80610(12) 0.0368(5) Uani 1 1 d . . . . .
N17 N 0.51835(15) 0.74846(13) 0.91632(13) 0.0392(5) Uani 1 1 d . . . . .
N19 N 0.17168(14) 0.75188(12) 0.72272(13) 0.0394(5) Uani 1 1 d . . . . .
N22 N 0.14298(14) 0.49089(12) 1.00188(13) 0.0388(5) Uani 1 1 d . . . . .
N23 N 0.22558(14) 0.67432(12) 0.65494(13) 0.0387(5) Uani 1 1 d . . . . .
N24 N 0.10067(14) 0.39177(12) 0.83894(12) 0.0365(5) Uani 1 1 d . . . . .
N25 N 0.36329(14) 0.75641(11) 0.71847(12) 0.0350(5) Uani 1 1 d . . . . .
N26 N 0.05732(14) 0.48630(12) 0.67113(12) 0.0371(5) Uani 1 1 d . . . . .
N28 N 0.41779(15) 0.86433(12) 0.88395(12) 0.0393(5) Uani 1 1 d . . . . .
N29 N 0.03692(15) 0.46036(12) 0.90583(12) 0.0375(5) Uani 1 1 d . . . . .
N30 N 0.34169(15) 0.49681(13) 1.00504(14) 0.0439(6) Uani 1 1 d . . . . .
N32 N 0.46509(14) 0.78005(12) 0.81591(12) 0.0360(5) Uani 1 1 d . . . . .
N33 N 0.50659(15) 0.68478(13) 0.98381(14) 0.0422(5) Uani 1 1 d . . . . .
N34 N 0.27965(15) 0.57483(13) 1.06201(14) 0.0436(6) Uani 1 1 d . . . . .
N35 N 0.12117(15) 0.58131(12) 0.63679(13) 0.0406(5) Uani 1 1 d . . . . .
N39 N 0.46610(15) 0.82842(13) 0.98249(13) 0.0404(5) Uani 1 1 d . . . . .
N41 N 0.07223(14) 0.65816(12) 0.71116(14) 0.0399(5) Uani 1 1 d . . . . .
N43 N 0.38275(16) 0.66790(13) 1.07811(14) 0.0458(6) Uani 1 1 d . . . . .
N44 N 0.45363(16) 0.76458(13) 1.05002(13) 0.0448(6) Uani 1 1 d . . . . .
N48 N 0.44274(15) 0.58967(13) 1.01740(14) 0.0434(6) Uani 1 1 d . . . . .
C1 C 0.00216(17) 0.56081(14) 0.80662(15) 0.0369(6) Uani 1 1 d . . . . .
C4 C 0.08444(18) 0.43729(15) 0.69049(15) 0.0389(6) Uani 1 1 d . . . . .
C5 C -0.00992(17) 0.49409(14) 0.69364(14) 0.0361(5) Uani 1 1 d . . . . .
H5 H -0.0601 0.4794 0.6537 0.043 Uiso 1 1 calc R . . . .
C7 C 0.06184(16) 0.39889(13) 0.89250(14) 0.0336(5) Uani 1 1 d . . . . .
C10 C 0.45043(16) 0.84681(14) 0.82756(15) 0.0353(5) Uani 1 1 d . . . . .
C13 C 0.53325(17) 0.76852(16) 0.85924(16) 0.0398(6) Uani 1 1 d . . . . .
H13A H 0.5464 0.7321 0.8299 0.048 Uiso 1 1 calc R . . . .
H13B H 0.5803 0.8113 0.8783 0.048 Uiso 1 1 calc R . . . .
C14 C 0.17987(17) 0.39685(14) 0.86543(16) 0.0373(6) Uani 1 1 d . . . . .
C15 C 0.37415(16) 0.82836(13) 0.75958(14) 0.0334(5) Uani 1 1 d . . . . .
C17 C 0.33752(18) 0.85682(14) 0.86042(15) 0.0376(6) Uani 1 1 d . . . . .
C18 C 0.52209(17) 0.75473(15) 1.02971(16) 0.0419(6) Uani 1 1 d . . . . .
H18 H 0.5717 0.7708 1.0706 0.050 Uiso 1 1 calc R . . . .
C19 C 0.19925(18) 0.60326(15) 0.63861(15) 0.0404(6) Uani 1 1 d . . . . .
C20 C 0.12031(17) 0.72506(15) 0.75414(16) 0.0384(6) Uani 1 1 d . . . . .
C25 C 0.15944(17) 0.70194(14) 0.65544(15) 0.0374(6) Uani 1 1 d . . . . .
H25 H 0.1465 0.7205 0.6177 0.045 Uiso 1 1 calc R . . . .
C26 C 0.08342(17) 0.51140(14) 0.96911(15) 0.0370(6) Uani 1 1 d . . . . .
C30 C 0.50856(16) 0.68286(16) 0.91835(16) 0.0394(6) Uani 1 1 d . . . . .
C32 C 0.30129(17) 0.71361(15) 0.65082(15) 0.0378(6) Uani 1 1 d . . . . .
H32A H 0.2905 0.7437 0.6246 0.045 Uiso 1 1 calc R . . . .
H32B H 0.3221 0.6810 0.6251 0.045 Uiso 1 1 calc R . . . .
C35 C 0.53065(17) 0.79944(15) 0.98290(15) 0.0393(6) Uani 1 1 d . . . . .
H35 H 0.5843 0.8363 1.0017 0.047 Uiso 1 1 calc R . . . .
C37 C -0.00047(17) 0.62128(15) 0.72180(18) 0.0418(6) Uani 1 1 d . . . . .
H37A H -0.0115 0.6541 0.7571 0.050 Uiso 1 1 calc R . . . .
H37B H -0.0464 0.6042 0.6785 0.050 Uiso 1 1 calc R . . . .
C40 C 0.0584(2) 0.36508(14) 0.76365(15) 0.0415(6) Uani 1 1 d . . . . .
H40A H 0.0887 0.3408 0.7406 0.050 Uiso 1 1 calc R . . . .
H40B H 0.0052 0.3311 0.7528 0.050 Uiso 1 1 calc R . . . .
C42 C 0.51569(18) 0.62863(17) 1.00911(19) 0.0464(7) Uani 1 1 d . . . . .
H42A H 0.5307 0.5966 0.9765 0.056 Uiso 1 1 calc R . . . .
H42B H 0.5598 0.6484 1.0539 0.056 Uiso 1 1 calc R . . . .
C43 C 0.28528(17) 0.42530(15) 0.97799(17) 0.0426(6) Uani 1 1 d . . . . .
H43A H 0.2827 0.4098 1.0170 0.051 Uiso 1 1 calc R . . . .
H43B H 0.3060 0.3952 0.9492 0.051 Uiso 1 1 calc R . . . .
C44 C 0.13593(16) 0.41922(13) 0.96239(14) 0.0344(5) Uani 1 1 d . . . . .
C47 C 0.22628(17) 0.82344(14) 0.75015(16) 0.0393(6) Uani 1 1 d . . . . .
H47A H 0.2058 0.8522 0.7806 0.047 Uiso 1 1 calc R . . . .
H47B H 0.2264 0.8401 0.7115 0.047 Uiso 1 1 calc R . . . .
C49 C 0.3028(2) 0.64471(16) 1.07363(16) 0.0447(7) Uani 1 1 d . . . . .
C52 C 0.41699(17) 0.73101(14) 0.75191(15) 0.0353(6) Uani 1 1 d . . . . .
C53 C -0.01760(16) 0.44656(14) 0.73794(14) 0.0347(5) Uani 1 1 d . . . . .
H53 H -0.0708 0.4089 0.7179 0.042 Uiso 1 1 calc R . . . .
C56 C 0.42353(19) 0.80846(15) 1.02337(15) 0.0430(6) Uani 1 1 d . . . . .
C57 C 0.40049(17) 0.52024(16) 0.97834(17) 0.0423(6) Uani 1 1 d . . . . .
C58 C 0.20462(18) 0.53674(16) 1.06870(15) 0.0428(6) Uani 1 1 d . . . . .
H58A H 0.2165 0.5090 1.0974 0.051 Uiso 1 1 calc R . . . .
H58B H 0.1834 0.5702 1.0926 0.051 Uiso 1 1 calc R . . . .
C60 C 0.34762(18) 0.54937(16) 1.06814(16) 0.0434(6) Uani 1 1 d . . . . .
H60 H 0.3587 0.5339 1.1084 0.052 Uiso 1 1 calc R . . . .
C62 C -0.02901(17) 0.47010(16) 0.85869(16) 0.0400(6) Uani 1 1 d . . . . .
H62A H -0.0475 0.5038 0.8857 0.048 Uiso 1 1 calc R . . . .
H62B H -0.0741 0.4259 0.8356 0.048 Uiso 1 1 calc R . . . .
C65 C 0.0724(2) 0.50745(15) 0.61443(15) 0.0428(6) Uani 1 1 d . . . . .
H65A H 0.0206 0.4982 0.5793 0.051 Uiso 1 1 calc R . . . .
H65B H 0.1002 0.4791 0.5926 0.051 Uiso 1 1 calc R . . . .
C66 C 0.08759(17) 0.63744(15) 0.64613(15) 0.0397(6) Uani 1 1 d . . . . .
H66 H 0.0397 0.6275 0.6056 0.048 Uiso 1 1 calc R . . . .
C72 C 0.1245(2) 0.37231(17) 1.00514(17) 0.0485(7) Uani 1 1 d . . . . .
H72A H 0.1161 0.3251 0.9774 0.073 Uiso 1 1 calc GR . . . .
H72B H 0.0780 0.3733 1.0189 0.073 Uiso 1 1 calc GR . . . .
H72C H 0.1722 0.3888 1.0461 0.073 Uiso 1 1 calc GR . . . .
C73 C 0.52560(19) 0.90664(16) 0.83818(19) 0.0490(7) Uani 1 1 d . . . . .
H73A H 0.5123 0.9485 0.8416 0.074 Uiso 1 1 calc GR . . . .
H73B H 0.5439 0.8947 0.7991 0.074 Uiso 1 1 calc GR . . . .
H73C H 0.5680 0.9145 0.8805 0.074 Uiso 1 1 calc GR . . . .
C74 C 0.3837(2) 0.87597(16) 0.71725(17) 0.0465(7) Uani 1 1 d . . . . .
H74A H 0.3345 0.8606 0.6778 0.070 Uiso 1 1 calc GR . . . .
H74B H 0.4284 0.8741 0.7010 0.070 Uiso 1 1 calc GR . . . .
H74C H 0.3941 0.9233 0.7462 0.070 Uiso 1 1 calc GR . . . .
C75 C 0.46191(19) 0.88583(15) 0.95852(15) 0.0427(6) Uani 1 1 d . . . . .
H75A H 0.5169 0.9165 0.9691 0.051 Uiso 1 1 calc R . . . .
H75B H 0.4358 0.9127 0.9844 0.051 Uiso 1 1 calc R . . . .
C76 C 0.41943(19) 0.61405(16) 1.07774(17) 0.0457(7) Uani 1 1 d . . . . .
H76 H 0.4644 0.6276 1.1217 0.055 Uiso 1 1 calc R . . . .
C77 C -0.00889(19) 0.33255(16) 0.87505(18) 0.0486(7) Uani 1 1 d . . . . .
H77A H -0.0507 0.3251 0.8325 0.073 Uiso 1 1 calc GR . . . .
H77B H -0.0304 0.3374 0.9126 0.073 Uiso 1 1 calc GR . . . .
H77C H 0.0097 0.2932 0.8690 0.073 Uiso 1 1 calc GR . . . .
C81 C 0.4304(2) 0.74208(16) 1.10318(16) 0.0508(8) Uani 1 1 d . . . . .
H81A H 0.3990 0.7691 1.1207 0.061 Uiso 1 1 calc R . . . .
H81B H 0.4793 0.7520 1.1420 0.061 Uiso 1 1 calc R . . . .
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'
Cl Cl 0.1484 0.1585 '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'
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
Cl1 Zn1 Cl5 103.87(4) . . ?
Cl1 Zn1 Cl8 114.64(4) . . ?
Cl1 Zn1 Cl11 115.74(5) . . ?
Cl8 Zn1 Cl5 108.33(5) . . ?
Cl11 Zn1 Cl5 103.09(5) . . ?
Cl11 Zn1 Cl8 110.05(6) . . ?
Cl2 Zn2 Cl5 103.78(5) . . ?
Cl2 Zn2 Cl9 114.59(4) . . ?
Cl2 Zn2 Cl10 115.85(5) . . ?
Cl9 Zn2 Cl5 108.53(5) . . ?
Cl10 Zn2 Cl5 103.01(5) . . ?
Cl10 Zn2 Cl9 109.96(6) . . ?
Zn1 Cl5 Zn2 145.58(6) . . ?
Cl12 Zn3 Cl3 105.10(4) . . ?
Cl12 Zn3 Cl15 113.58(5) . . ?
Cl15 Zn3 Cl3 109.24(5) . . ?
Cl17 Zn3 Cl3 109.20(7) . . ?
Cl17 Zn3 Cl12 110.22(7) . . ?
Cl17 Zn3 Cl15 109.37(7) . . ?
Cl13 Zn4 Cl4 104.92(4) . . ?
Cl13 Zn4 Cl14 113.58(5) . . ?
Cl14 Zn4 Cl4 109.45(5) . . ?
Cl16 Zn4 Cl4 109.25(7) . . ?
Cl16 Zn4 Cl13 110.34(7) . . ?
Cl16 Zn4 Cl14 109.16(7) . . ?
H50C N50 H50D 109.5 . . ?
H50C N50 H50E 109.5 . . ?
H50D N50 H50E 109.5 . . ?
C63 N50 H50C 109.5 . . ?
C63 N50 H50D 109.5 . . ?
C63 N50 H50E 109.5 . . ?
C88 C63 N50 120.6(3) . . ?
C88 C63 C89 119.5(3) . . ?
C89 C63 N50 119.8(3) . . ?
C85 C79 Cl6 121.8(3) . . ?
C91 C79 Cl6 118.7(3) . . ?
C91 C79 C85 119.5(3) . . ?
C79 C85 H85 119.9 . . ?
C79 C85 C88 120.3(3) . . ?
C88 C85 H85 119.9 . . ?
C63 C88 C85 119.5(3) . . ?
C63 C88 H88 120.2 . . ?
C85 C88 H88 120.2 . . ?
C63 C89 H89 119.7 . . ?
C91 C89 C63 120.5(3) . . ?
C91 C89 H89 119.7 . . ?
C79 C91 C89 120.7(3) . . ?
C79 C91 H91 119.7 . . ?
C89 C91 H91 119.7 . . ?
H49A N49 H49B 109.5 . . ?
H49A N49 H49C 109.5 . . ?
H49B N49 H49C 109.5 . . ?
C67 N49 H49A 109.5 . . ?
C67 N49 H49B 109.5 . . ?
C67 N49 H49C 109.5 . . ?
C86 C67 N49 121.5(3) . . ?
C86 C67 C92 118.9(3) . . ?
C92 C67 N49 119.6(3) . . ?
C87 C82 Cl7 122.0(3) . . ?
C90 C82 Cl7 119.0(3) . . ?
C90 C82 C87 119.0(3) . . ?
C67 C86 H86 119.8 . . ?
C67 C86 C87 120.3(3) . . ?
C87 C86 H86 119.8 . . ?
C82 C87 C86 120.2(3) . . ?
C82 C87 H87 119.9 . . ?
C86 C87 H87 119.9 . . ?
C82 C90 H90 119.5 . . ?
C82 C90 C92 120.9(3) . . ?
C92 C90 H90 119.5 . . ?
C67 C92 H92 119.7 . . ?
C90 C92 C67 120.5(3) . . ?
C90 C92 H92 119.7 . . ?
H1A O1 H1B 104.5 . . ?
H2A O2 H2B 104.5 . . ?
C34 N1 C12 113.0(2) . . ?
C34 N1 C39 120.9(2) . . ?
C39 N1 C12 125.5(2) . . ?
C3 N2 C31 124.1(2) . . ?
C3 N2 C41 111.9(2) . . ?
C41 N2 C31 122.2(2) . . ?
C8 N3 C29 123.4(2) . . ?
C8 N3 C46 111.8(2) . . ?
C29 N3 C46 122.3(2) . . ?
C2 N4 C16 112.6(2) . . ?
C2 N4 C59 121.6(2) . . ?
C59 N4 C16 122.7(2) . . ?
C9 N6 C38 122.0(2) . . ?
C22 N6 C9 123.5(3) . . ?
C22 N6 C38 113.1(2) . . ?
C29 N7 C12 125.9(2) . . ?
C68 N7 C12 112.9(2) . . ?
C68 N7 C29 121.2(2) . . ?
C24 N10 C27 112.6(2) . . ?
C24 N10 C50 120.6(2) . . ?
C50 N10 C27 126.2(2) . . ?
C21 N12 C23 113.6(2) . . ?
C21 N12 C48 120.2(2) . . ?
C48 N12 C23 126.2(2) . . ?
C34 N14 C11 113.2(2) . . ?
C34 N14 C54 120.5(2) . . ?
C54 N14 C11 126.2(2) . . ?
C21 N15 C27 112.7(2) . . ?
C21 N15 C51 120.8(2) . . ?
C51 N15 C27 126.5(2) . . ?
C24 N16 C23 112.4(2) . . ?
C24 N16 C31 120.6(2) . . ?
C31 N16 C23 125.3(2) . . ?
C2 N18 C41 112.1(2) . . ?
C2 N18 C48 122.6(2) . . ?
C41 N18 C48 122.2(2) . . ?
C33 N20 C38 112.0(2) . . ?
C33 N20 C54 122.9(3) . . ?
C54 N20 C38 123.0(2) . . ?
C3 N21 C16 111.8(2) . . ?
C3 N21 C64 122.6(2) . . ?
C16 N21 C64 122.0(2) . . ?
C36 N27 C51 122.4(3) . . ?
C36 N27 C55 112.2(2) . . ?
C51 N27 C55 121.6(2) . . ?
C6 N31 C39 124.1(2) . . ?
C6 N31 C46 112.1(2) . . ?
C46 N31 C39 123.5(2) . . ?
C8 N36 C61 112.4(2) . . ?
C8 N36 C64 122.9(2) . . ?
C61 N36 C64 123.6(2) . . ?
C9 N37 C11 125.9(2) . . ?
C68 N37 C9 120.0(2) . . ?
C68 N37 C11 113.0(2) . . ?
C22 N38 C28 112.4(2) . . ?
C22 N38 C45 121.6(3) . . ?
C28 N38 C45 122.8(2) . . ?
C6 N40 C59 121.8(2) . . ?
C6 N40 C61 112.7(2) . . ?
C61 N40 C59 123.2(3) . . ?
C55 N42 C50 123.2(2) . . ?
C70 N42 C50 124.5(3) . . ?
C70 N42 C55 112.0(2) . . ?
C28 N45 C84 123.5(3) . . ?
C33 N45 C28 113.1(2) . . ?
C33 N45 C84 122.5(3) . . ?
C36 N46 C78 111.9(2) . . ?
C36 N46 C84 122.0(3) . . ?
C78 N46 C84 123.2(3) . . ?
C45 N47 C78 123.2(3) . . ?
C70 N47 C45 122.7(3) . . ?
C70 N47 C78 112.5(2) . . ?
O7 C2 N4 125.7(3) . . ?
O7 C2 N18 126.1(3) . . ?
N4 C2 N18 108.1(2) . . ?
O14 C3 N2 125.5(3) . . ?
O14 C3 N21 126.0(3) . . ?
N21 C3 N2 108.5(2) . . ?
O6 C6 N31 125.6(3) . . ?
O6 C6 N40 125.7(3) . . ?
N31 C6 N40 108.7(2) . . ?
O9 C8 N3 126.0(3) . . ?
O9 C8 N36 125.0(3) . . ?
N36 C8 N3 109.0(2) . . ?
N6 C9 N37 114.0(2) . . ?
N6 C9 H9A 108.7 . . ?
N6 C9 H9B 108.7 . . ?
N37 C9 H9A 108.7 . . ?
N37 C9 H9B 108.7 . . ?
H9A C9 H9B 107.6 . . ?
N14 C11 N37 113.3(2) . . ?
N14 C11 C12 102.3(2) . . ?
N14 C11 C80 111.2(2) . . ?
N37 C11 C12 102.2(2) . . ?
N37 C11 C80 112.0(2) . . ?
C80 C11 C12 115.3(2) . . ?
N1 C12 C11 102.1(2) . . ?
N1 C12 C71 111.1(2) . . ?
N7 C12 N1 113.2(2) . . ?
N7 C12 C11 102.4(2) . . ?
N7 C12 C71 111.7(2) . . ?
C71 C12 C11 115.7(2) . . ?
N4 C16 H16 111.6 . . ?
N4 C16 C41 103.2(2) . . ?
N21 C16 N4 114.7(2) . . ?
N21 C16 H16 111.6 . . ?
N21 C16 C41 103.7(2) . . ?
C41 C16 H16 111.6 . . ?
O8 C21 N12 125.8(3) . . ?
O8 C21 N15 125.4(3) . . ?
N12 C21 N15 108.8(2) . . ?
O11 C22 N6 126.8(3) . . ?
O11 C22 N38 125.4(3) . . ?
N6 C22 N38 107.8(3) . . ?
N12 C23 N16 113.4(2) . . ?
N12 C23 C27 102.3(2) . . ?
N12 C23 C83 111.2(2) . . ?
N16 C23 C27 102.4(2) . . ?
N16 C23 C83 111.3(2) . . ?
C83 C23 C27 115.8(2) . . ?
O13 C24 N10 125.4(3) . . ?
O13 C24 N16 125.3(3) . . ?
N10 C24 N16 109.3(2) . . ?
N10 C27 N15 112.8(2) . . ?
N10 C27 C23 102.6(2) . . ?
N10 C27 C69 112.1(2) . . ?
N15 C27 C23 102.4(2) . . ?
N15 C27 C69 110.9(2) . . ?
C69 C27 C23 115.5(2) . . ?
N38 C28 H28 111.7 . . ?
N38 C28 C38 103.4(2) . . ?
N45 C28 N38 114.8(2) . . ?
N45 C28 H28 111.7 . . ?
N45 C28 C38 102.8(2) . . ?
C38 C28 H28 111.7 . . ?
N3 C29 N7 113.7(2) . . ?
N3 C29 H29A 108.8 . . ?
N3 C29 H29B 108.8 . . ?
N7 C29 H29A 108.8 . . ?
N7 C29 H29B 108.8 . . ?
H29A C29 H29B 107.7 . . ?
N2 C31 N16 113.4(2) . . ?
N2 C31 H31A 108.9 . . ?
N2 C31 H31B 108.9 . . ?
N16 C31 H31A 108.9 . . ?
N16 C31 H31B 108.9 . . ?
H31A C31 H31B 107.7 . . ?
O4 C33 N20 125.3(3) . . ?
O4 C33 N45 126.3(3) . . ?
N45 C33 N20 108.3(3) . . ?
O5 C34 N1 125.5(3) . . ?
O5 C34 N14 125.4(3) . . ?
N1 C34 N14 109.1(2) . . ?
O3 C36 N27 126.5(3) . . ?
O3 C36 N46 124.9(3) . . ?
N27 C36 N46 108.6(3) . . ?
N6 C38 C28 103.0(2) . . ?
N6 C38 H38 111.7 . . ?
N20 C38 N6 114.4(2) . . ?
N20 C38 C28 103.7(2) . . ?
N20 C38 H38 111.7 . . ?
C28 C38 H38 111.7 . . ?
N1 C39 H39A 108.7 . . ?
N1 C39 H39B 108.7 . . ?
N31 C39 N1 114.3(2) . . ?
N31 C39 H39A 108.7 . . ?
N31 C39 H39B 108.7 . . ?
H39A C39 H39B 107.6 . . ?
N2 C41 C16 103.0(2) . . ?
N2 C41 H41 111.6 . . ?
N18 C41 N2 114.9(2) . . ?
N18 C41 C16 103.5(2) . . ?
N18 C41 H41 111.6 . . ?
C16 C41 H41 111.6 . . ?
N38 C45 H45A 108.9 . . ?
N38 C45 H45B 108.9 . . ?
N47 C45 N38 113.2(2) . . ?
N47 C45 H45A 108.9 . . ?
N47 C45 H45B 108.9 . . ?
H45A C45 H45B 107.7 . . ?
N3 C46 H46 111.7 . . ?
N3 C46 C61 103.1(2) . . ?
N31 C46 N3 114.3(2) . . ?
N31 C46 H46 111.7 . . ?
N31 C46 C61 103.8(2) . . ?
C61 C46 H46 111.7 . . ?
N12 C48 N18 113.1(2) . . ?
N12 C48 H48A 109.0 . . ?
N12 C48 H48B 109.0 . . ?
N18 C48 H48A 109.0 . . ?
N18 C48 H48B 109.0 . . ?
H48A C48 H48B 107.8 . . ?
N10 C50 H50A 108.9 . . ?
N10 C50 H50B 108.9 . . ?
N42 C50 N10 113.4(2) . . ?
N42 C50 H50A 108.9 . . ?
N42 C50 H50B 108.9 . . ?
H50A C50 H50B 107.7 . . ?
N15 C51 H51A 109.0 . . ?
N15 C51 H51B 109.0 . . ?
N27 C51 N15 112.7(2) . . ?
N27 C51 H51A 109.0 . . ?
N27 C51 H51B 109.0 . . ?
H51A C51 H51B 107.8 . . ?
N14 C54 H54A 108.7 . . ?
N14 C54 H54B 108.7 . . ?
N20 C54 N14 114.2(2) . . ?
N20 C54 H54A 108.7 . . ?
N20 C54 H54B 108.7 . . ?
H54A C54 H54B 107.6 . . ?
N27 C55 H55 111.5 . . ?
N27 C55 C78 103.2(2) . . ?
N42 C55 N27 115.0(2) . . ?
N42 C55 H55 111.5 . . ?
N42 C55 C78 103.7(2) . . ?
C78 C55 H55 111.5 . . ?
N4 C59 N40 113.3(2) . . ?
N4 C59 H59A 108.9 . . ?
N4 C59 H59B 108.9 . . ?
N40 C59 H59A 108.9 . . ?
N40 C59 H59B 108.9 . . ?
H59A C59 H59B 107.7 . . ?
N36 C61 C46 103.1(2) . . ?
N36 C61 H61 111.9 . . ?
N40 C61 N36 114.6(2) . . ?
N40 C61 C46 102.6(2) . . ?
N40 C61 H61 111.9 . . ?
C46 C61 H61 111.9 . . ?
N21 C64 N36 113.5(2) . . ?
N21 C64 H64A 108.9 . . ?
N21 C64 H64B 108.9 . . ?
N36 C64 H64A 108.9 . . ?
N36 C64 H64B 108.9 . . ?
H64A C64 H64B 107.7 . . ?
O10 C68 N7 125.1(3) . . ?
O10 C68 N37 125.7(3) . . ?
N37 C68 N7 109.2(2) . . ?
C27 C69 H69A 109.5 . . ?
C27 C69 H69B 109.5 . . ?
C27 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
O12 C70 N42 125.4(3) . . ?
O12 C70 N47 126.1(3) . . ?
N42 C70 N47 108.5(3) . . ?
C12 C71 H71A 109.5 . . ?
C12 C71 H71B 109.5 . . ?
C12 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
N46 C78 C55 103.4(2) . . ?
N46 C78 H78 111.3 . . ?
N47 C78 N46 115.8(2) . . ?
N47 C78 C55 103.1(2) . . ?
N47 C78 H78 111.3 . . ?
C55 C78 H78 111.3 . . ?
C11 C80 H80A 109.5 . . ?
C11 C80 H80B 109.5 . . ?
C11 C80 H80C 109.5 . . ?
H80A C80 H80B 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C23 C83 H83A 109.5 . . ?
C23 C83 H83B 109.5 . . ?
C23 C83 H83C 109.5 . . ?
H83A C83 H83B 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
N45 C84 N46 113.7(2) . . ?
N45 C84 H84A 108.8 . . ?
N45 C84 H84B 108.8 . . ?
N46 C84 H84A 108.8 . . ?
N46 C84 H84B 108.8 . . ?
H84A C84 H84B 107.7 . . ?
H15A O15 H15B 104.5 . . ?
H16A O16 H16B 104.5 . . ?
C17 N5 C15 112.9(2) . . ?
C17 N5 C47 120.7(2) . . ?
C47 N5 C15 125.9(2) . . ?
C14 N8 C43 120.6(2) . . ?
C14 N8 C44 112.6(2) . . ?
C43 N8 C44 126.3(2) . . ?
C1 N9 C5 112.6(2) . . ?
C1 N9 C37 122.1(2) . . ?
C37 N9 C5 122.3(2) . . ?
C4 N11 C40 123.9(2) . . ?
C4 N11 C53 112.1(2) . . ?
C53 N11 C40 122.3(2) . . ?
C1 N13 C53 112.2(2) . . ?
C1 N13 C62 122.5(2) . . ?
C62 N13 C53 122.2(2) . . ?
C13 N17 C35 122.4(2) . . ?
C30 N17 C13 123.2(3) . . ?
C30 N17 C35 113.0(2) . . ?
C20 N19 C25 112.1(2) . . ?
C20 N19 C47 124.0(2) . . ?
C47 N19 C25 123.7(2) . . ?
C26 N22 C44 112.6(2) . . ?
C26 N22 C58 121.3(2) . . ?
C58 N22 C44 126.1(2) . . ?
C19 N23 C25 111.6(2) . . ?
C19 N23 C32 123.6(2) . . ?
C32 N23 C25 122.3(2) . . ?
C14 N24 C7 112.2(2) . . ?
C14 N24 C40 120.4(2) . . ?
C40 N24 C7 125.6(2) . . ?
C32 N25 C15 126.0(2) . . ?
C52 N25 C15 112.6(2) . . ?
C52 N25 C32 121.4(2) . . ?
C4 N26 C5 111.8(2) . . ?
C4 N26 C65 122.5(2) . . ?
C5 N26 C65 122.0(2) . . ?
C17 N28 C10 113.1(2) . . ?
C17 N28 C75 120.5(2) . . ?
C75 N28 C10 126.3(2) . . ?
C26 N29 C7 113.4(2) . . ?
C26 N29 C62 120.6(2) . . ?
C62 N29 C7 126.0(2) . . ?
C57 N30 C43 124.2(3) . . ?
C57 N30 C60 112.4(2) . . ?
C60 N30 C43 123.1(2) . . ?
C13 N32 C10 125.6(2) . . ?
C52 N32 C10 112.9(2) . . ?
C52 N32 C13 120.3(2) . . ?
C18 N33 C42 123.0(3) . . ?
C30 N33 C18 112.3(2) . . ?
C30 N33 C42 121.6(3) . . ?
C49 N34 C58 122.4(3) . . ?
C49 N34 C60 112.4(2) . . ?
C60 N34 C58 121.6(2) . . ?
C19 N35 C65 122.8(2) . . ?
C19 N35 C66 112.6(2) . . ?
C66 N35 C65 123.6(2) . . ?
C56 N39 C35 111.9(2) . . ?
C56 N39 C75 123.0(3) . . ?
C75 N39 C35 122.9(2) . . ?
C20 N41 C37 121.6(2) . . ?
C20 N41 C66 112.7(2) . . ?
C66 N41 C37 123.5(3) . . ?
C49 N43 C76 112.2(2) . . ?
C49 N43 C81 122.1(3) . . ?
C76 N43 C81 122.8(3) . . ?
C56 N44 C18 112.3(2) . . ?
C56 N44 C81 122.8(3) . . ?
C81 N44 C18 123.8(3) . . ?
C42 N48 C76 123.0(3) . . ?
C57 N48 C42 122.5(3) . . ?
C57 N48 C76 112.7(2) . . ?
O21 C1 N9 125.4(3) . . ?
O21 C1 N13 126.3(3) . . ?
N13 C1 N9 108.2(2) . . ?
O25 C4 N11 125.8(3) . . ?
O25 C4 N26 125.9(3) . . ?
N26 C4 N11 108.4(2) . . ?
N9 C5 H5 111.6 . . ?
N9 C5 C53 102.8(2) . . ?
N26 C5 N9 114.8(2) . . ?
N26 C5 H5 111.6 . . ?
N26 C5 C53 104.0(2) . . ?
C53 C5 H5 111.6 . . ?
N24 C7 C44 102.5(2) . . ?
N24 C7 C77 111.3(2) . . ?
N29 C7 N24 113.5(2) . . ?
N29 C7 C44 102.3(2) . . ?
N29 C7 C77 111.1(2) . . ?
C77 C7 C44 115.7(2) . . ?
N28 C10 N32 113.3(2) . . ?
N28 C10 C15 102.4(2) . . ?
N28 C10 C73 111.4(2) . . ?
N32 C10 C15 102.0(2) . . ?
N32 C10 C73 111.9(2) . . ?
C73 C10 C15 115.2(2) . . ?
N17 C13 N32 114.0(2) . . ?
N17 C13 H13A 108.7 . . ?
N17 C13 H13B 108.7 . . ?
N32 C13 H13A 108.7 . . ?
N32 C13 H13B 108.7 . . ?
H13A C13 H13B 107.6 . . ?
O24 C14 N8 125.5(3) . . ?
O24 C14 N24 125.1(3) . . ?
N24 C14 N8 109.4(2) . . ?
N5 C15 C10 102.1(2) . . ?
N5 C15 C74 111.3(2) . . ?
N25 C15 N5 113.3(2) . . ?
N25 C15 C10 102.6(2) . . ?
N25 C15 C74 111.0(2) . . ?
C74 C15 C10 116.1(2) . . ?
O19 C17 N5 125.6(3) . . ?
O19 C17 N28 125.3(3) . . ?
N5 C17 N28 109.1(2) . . ?
N33 C18 N44 114.6(2) . . ?
N33 C18 H18 111.6 . . ?
N33 C18 C35 103.7(2) . . ?
N44 C18 H18 111.6 . . ?
N44 C18 C35 103.2(2) . . ?
C35 C18 H18 111.6 . . ?
O26 C19 N23 125.7(3) . . ?
O26 C19 N35 125.4(3) . . ?
N35 C19 N23 108.9(2) . . ?
O20 C20 N19 125.7(3) . . ?
O20 C20 N41 125.8(3) . . ?
N41 C20 N19 108.5(2) . . ?
N19 C25 N23 113.9(2) . . ?
N19 C25 H25 111.8 . . ?
N19 C25 C66 103.5(2) . . ?
N23 C25 H25 111.8 . . ?
N23 C25 C66 103.3(2) . . ?
C66 C25 H25 111.8 . . ?
O22 C26 N22 125.1(3) . . ?
O22 C26 N29 125.7(3) . . ?
N22 C26 N29 109.2(2) . . ?
O28 C30 N17 126.8(3) . . ?
O28 C30 N33 125.5(3) . . ?
N17 C30 N33 107.7(3) . . ?
N23 C32 N25 113.8(2) . . ?
N23 C32 H32A 108.8 . . ?
N23 C32 H32B 108.8 . . ?
N25 C32 H32A 108.8 . . ?
N25 C32 H32B 108.8 . . ?
H32A C32 H32B 107.7 . . ?
N17 C35 N39 114.1(2) . . ?
N17 C35 C18 103.1(2) . . ?
N17 C35 H35 111.8 . . ?
N39 C35 C18 103.6(2) . . ?
N39 C35 H35 111.8 . . ?
C18 C35 H35 111.8 . . ?
N9 C37 N41 113.4(2) . . ?
N9 C37 H37A 108.9 . . ?
N9 C37 H37B 108.9 . . ?
N41 C37 H37A 108.9 . . ?
N41 C37 H37B 108.9 . . ?
H37A C37 H37B 107.7 . . ?
N11 C40 N24 113.6(2) . . ?
N11 C40 H40A 108.8 . . ?
N11 C40 H40B 108.8 . . ?
N24 C40 H40A 108.8 . . ?
N24 C40 H40B 108.8 . . ?
H40A C40 H40B 107.7 . . ?
N33 C42 H42A 108.9 . . ?
N33 C42 H42B 108.9 . . ?
N48 C42 N33 113.4(2) . . ?
N48 C42 H42A 108.9 . . ?
N48 C42 H42B 108.9 . . ?
H42A C42 H42B 107.7 . . ?
N8 C43 H43A 108.8 . . ?
N8 C43 H43B 108.8 . . ?
N30 C43 N8 113.6(2) . . ?
N30 C43 H43A 108.8 . . ?
N30 C43 H43B 108.8 . . ?
H43A C43 H43B 107.7 . . ?
N8 C44 N22 113.0(2) . . ?
N8 C44 C7 102.6(2) . . ?
N8 C44 C72 112.1(2) . . ?
N22 C44 C7 102.4(2) . . ?
N22 C44 C72 110.6(2) . . ?
C72 C44 C7 115.7(2) . . ?
N5 C47 H47A 108.8 . . ?
N5 C47 H47B 108.8 . . ?
N19 C47 N5 114.0(2) . . ?
N19 C47 H47A 108.8 . . ?
N19 C47 H47B 108.8 . . ?
H47A C47 H47B 107.7 . . ?
O17 C49 N34 126.5(3) . . ?
O17 C49 N43 125.1(3) . . ?
N34 C49 N43 108.4(3) . . ?
O27 C52 N25 124.9(3) . . ?
O27 C52 N32 125.5(3) . . ?
N25 C52 N32 109.6(2) . . ?
N11 C53 N13 114.8(2) . . ?
N11 C53 C5 102.7(2) . . ?
N11 C53 H53 111.7 . . ?
N13 C53 C5 103.7(2) . . ?
N13 C53 H53 111.7 . . ?
C5 C53 H53 111.7 . . ?
O18 C56 N39 125.4(3) . . ?
O18 C56 N44 125.8(3) . . ?
N44 C56 N39 108.8(3) . . ?
O23 C57 N30 125.8(3) . . ?
O23 C57 N48 126.2(3) . . ?
N48 C57 N30 108.0(3) . . ?
N22 C58 N34 112.9(2) . . ?
N22 C58 H58A 109.0 . . ?
N22 C58 H58B 109.0 . . ?
N34 C58 H58A 109.0 . . ?
N34 C58 H58B 109.0 . . ?
H58A C58 H58B 107.8 . . ?
N30 C60 N34 115.0(3) . . ?
N30 C60 H60 111.4 . . ?
N30 C60 C76 103.6(2) . . ?
N34 C60 H60 111.4 . . ?
N34 C60 C76 103.4(2) . . ?
C76 C60 H60 111.4 . . ?
N13 C62 H62A 109.0 . . ?
N13 C62 H62B 108.9 . . ?
N29 C62 N13 113.1(2) . . ?
N29 C62 H62A 108.9 . . ?
N29 C62 H62B 109.0 . . ?
H62A C62 H62B 107.8 . . ?
N26 C65 N35 113.4(2) . . ?
N26 C65 H65A 108.9 . . ?
N26 C65 H65B 108.9 . . ?
N35 C65 H65A 108.9 . . ?
N35 C65 H65B 108.9 . . ?
H65A C65 H65B 107.7 . . ?
N35 C66 C25 103.0(2) . . ?
N35 C66 H66 111.8 . . ?
N41 C66 N35 114.6(2) . . ?
N41 C66 C25 103.0(2) . . ?
N41 C66 H66 111.8 . . ?
C25 C66 H66 111.8 . . ?
C44 C72 H72A 109.5 . . ?
C44 C72 H72B 109.5 . . ?
C44 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C10 C73 H73A 109.5 . . ?
C10 C73 H73B 109.5 . . ?
C10 C73 H73C 109.5 . . ?
H73A C73 H73B 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C15 C74 H74A 109.5 . . ?
C15 C74 H74B 109.5 . . ?
C15 C74 H74C 109.5 . . ?
H74A C74 H74B 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
N28 C75 H75A 108.7 . . ?
N28 C75 H75B 108.7 . . ?
N39 C75 N28 114.2(2) . . ?
N39 C75 H75A 108.7 . . ?
N39 C75 H75B 108.7 . . ?
H75A C75 H75B 107.6 . . ?
N43 C76 C60 103.1(2) . . ?
N43 C76 H76 111.5 . . ?
N48 C76 N43 115.6(2) . . ?
N48 C76 C60 102.9(2) . . ?
N48 C76 H76 111.5 . . ?
C60 C76 H76 111.5 . . ?
C7 C77 H77A 109.5 . . ?
C7 C77 H77B 109.5 . . ?
C7 C77 H77C 109.5 . . ?
H77A C77 H77B 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
N43 C81 H81A 108.9 . . ?
N43 C81 H81B 108.9 . . ?
N44 C81 N43 113.3(3) . . ?
N44 C81 H81A 108.9 . . ?
N44 C81 H81B 108.9 . . ?
H81A C81 H81B 107.7 . . ?
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 Cl1 2.2110(10) . ?
Zn1 Cl5 2.3712(10) . ?
Zn1 Cl8 2.2525(12) . ?
Zn1 Cl11 2.2421(11) . ?
Zn2 Cl2 2.2104(10) . ?
Zn2 Cl5 2.3760(11) . ?
Zn2 Cl9 2.2503(11) . ?
Zn2 Cl10 2.2403(11) . ?
Zn3 Cl3 2.2814(11) . ?
Zn3 Cl12 2.2425(12) . ?
Zn3 Cl15 2.2601(12) . ?
Zn3 Cl17 2.2356(15) . ?
Zn4 Cl4 2.2812(11) . ?
Zn4 Cl13 2.2409(11) . ?
Zn4 Cl14 2.2641(13) . ?
Zn4 Cl16 2.2368(15) . ?
Cl6 C79 1.733(3) . ?
N50 H50C 0.8900 . ?
N50 H50D 0.8900 . ?
N50 H50E 0.8900 . ?
N50 C63 1.475(4) . ?
C63 C88 1.355(5) . ?
C63 C89 1.364(5) . ?
C79 C85 1.368(5) . ?
C79 C91 1.342(5) . ?
C85 H85 0.9300 . ?
C85 C88 1.383(6) . ?
C88 H88 0.9300 . ?
C89 H89 0.9300 . ?
C89 C91 1.364(5) . ?
C91 H91 0.9300 . ?
Cl7 C82 1.731(3) . ?
N49 H49A 0.8900 . ?
N49 H49B 0.8900 . ?
N49 H49C 0.8900 . ?
N49 C67 1.477(4) . ?
C67 C86 1.353(5) . ?
C67 C92 1.368(5) . ?
C82 C87 1.369(5) . ?
C82 C90 1.343(5) . ?
C86 H86 0.9300 . ?
C86 C87 1.374(6) . ?
C87 H87 0.9300 . ?
C90 H90 0.9300 . ?
C90 C92 1.361(6) . ?
C92 H92 0.9300 . ?
O1 H1A 0.8500 . ?
O1 H1B 0.8499 . ?
O2 H2A 0.8500 . ?
O2 H2B 0.8499 . ?
O3 C36 1.219(4) . ?
O4 C33 1.224(4) . ?
O5 C34 1.231(3) . ?
O6 C6 1.234(4) . ?
O7 C2 1.228(4) . ?
O8 C21 1.235(3) . ?
O9 C8 1.227(4) . ?
O10 C68 1.230(3) . ?
O11 C22 1.217(4) . ?
O12 C70 1.220(4) . ?
O13 C24 1.225(3) . ?
O14 C3 1.226(3) . ?
N1 C12 1.467(3) . ?
N1 C34 1.357(4) . ?
N1 C39 1.451(4) . ?
N2 C3 1.363(4) . ?
N2 C31 1.450(3) . ?
N2 C41 1.449(3) . ?
N3 C8 1.364(4) . ?
N3 C29 1.446(4) . ?
N3 C46 1.456(4) . ?
N4 C2 1.359(4) . ?
N4 C16 1.447(4) . ?
N4 C59 1.442(3) . ?
N6 C9 1.439(3) . ?
N6 C22 1.364(4) . ?
N6 C38 1.446(4) . ?
N7 C12 1.466(3) . ?
N7 C29 1.446(4) . ?
N7 C68 1.363(3) . ?
N10 C24 1.362(4) . ?
N10 C27 1.462(4) . ?
N10 C50 1.456(4) . ?
N12 C21 1.361(4) . ?
N12 C23 1.456(3) . ?
N12 C48 1.441(4) . ?
N14 C11 1.458(3) . ?
N14 C34 1.362(4) . ?
N14 C54 1.453(4) . ?
N15 C21 1.364(4) . ?
N15 C27 1.468(4) . ?
N15 C51 1.448(4) . ?
N16 C23 1.467(3) . ?
N16 C24 1.364(4) . ?
N16 C31 1.454(4) . ?
N18 C2 1.371(4) . ?
N18 C41 1.446(4) . ?
N18 C48 1.448(3) . ?
N20 C33 1.370(4) . ?
N20 C38 1.445(4) . ?
N20 C54 1.442(4) . ?
N21 C3 1.361(4) . ?
N21 C16 1.443(4) . ?
N21 C64 1.447(3) . ?
N27 C36 1.358(4) . ?
N27 C51 1.448(4) . ?
N27 C55 1.453(4) . ?
N31 C6 1.361(4) . ?
N31 C39 1.444(4) . ?
N31 C46 1.440(4) . ?
N36 C8 1.358(4) . ?
N36 C61 1.451(4) . ?
N36 C64 1.455(4) . ?
N37 C9 1.455(3) . ?
N37 C11 1.466(3) . ?
N37 C68 1.362(4) . ?
N38 C22 1.374(4) . ?
N38 C28 1.448(4) . ?
N38 C45 1.452(4) . ?
N40 C6 1.363(4) . ?
N40 C59 1.451(4) . ?
N40 C61 1.443(4) . ?
N42 C50 1.448(4) . ?
N42 C55 1.447(4) . ?
N42 C70 1.366(4) . ?
N45 C28 1.443(4) . ?
N45 C33 1.361(4) . ?
N45 C84 1.443(4) . ?
N46 C36 1.371(4) . ?
N46 C78 1.450(4) . ?
N46 C84 1.451(4) . ?
N47 C45 1.444(4) . ?
N47 C70 1.366(4) . ?
N47 C78 1.444(4) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C11 C12 1.594(4) . ?
C11 C80 1.520(4) . ?
C12 C71 1.516(4) . ?
C16 H16 0.9800 . ?
C16 C41 1.543(4) . ?
C23 C27 1.589(4) . ?
C23 C83 1.518(4) . ?
C27 C69 1.515(4) . ?
C28 H28 0.9800 . ?
C28 C38 1.551(4) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C38 H38 0.9800 . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C41 H41 0.9800 . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C46 H46 0.9800 . ?
C46 C61 1.554(4) . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
C54 H54A 0.9700 . ?
C54 H54B 0.9700 . ?
C55 H55 0.9800 . ?
C55 C78 1.548(4) . ?
C59 H59A 0.9700 . ?
C59 H59B 0.9700 . ?
C61 H61 0.9800 . ?
C64 H64A 0.9700 . ?
C64 H64B 0.9700 . ?
C69 H69A 0.9600 . ?
C69 H69B 0.9600 . ?
C69 H69C 0.9600 . ?
C71 H71A 0.9600 . ?
C71 H71B 0.9600 . ?
C71 H71C 0.9600 . ?
C78 H78 0.9800 . ?
C80 H80A 0.9600 . ?
C80 H80B 0.9600 . ?
C80 H80C 0.9600 . ?
C83 H83A 0.9600 . ?
C83 H83B 0.9600 . ?
C83 H83C 0.9600 . ?
C84 H84A 0.9700 . ?
C84 H84B 0.9700 . ?
O15 H15A 0.8501 . ?
O15 H15B 0.8499 . ?
O16 H16A 0.8498 . ?
O16 H16B 0.8502 . ?
O17 C49 1.216(4) . ?
O18 C56 1.228(4) . ?
O19 C17 1.232(3) . ?
O20 C20 1.231(4) . ?
O21 C1 1.228(3) . ?
O22 C26 1.232(3) . ?
O23 C57 1.215(4) . ?
O24 C14 1.227(3) . ?
O25 C4 1.224(4) . ?
O26 C19 1.226(4) . ?
O27 C52 1.231(3) . ?
O28 C30 1.218(4) . ?
N5 C15 1.467(3) . ?
N5 C17 1.361(4) . ?
N5 C47 1.454(4) . ?
N8 C14 1.365(4) . ?
N8 C43 1.453(4) . ?
N8 C44 1.461(3) . ?
N9 C1 1.365(4) . ?
N9 C5 1.452(4) . ?
N9 C37 1.441(3) . ?
N11 C4 1.367(4) . ?
N11 C40 1.449(3) . ?
N11 C53 1.447(3) . ?
N13 C1 1.363(3) . ?
N13 C53 1.449(4) . ?
N13 C62 1.445(3) . ?
N17 C13 1.442(3) . ?
N17 C30 1.361(4) . ?
N17 C35 1.445(4) . ?
N19 C20 1.367(4) . ?
N19 C25 1.447(4) . ?
N19 C47 1.439(4) . ?
N22 C26 1.356(4) . ?
N22 C44 1.471(3) . ?
N22 C58 1.446(4) . ?
N23 C19 1.366(4) . ?
N23 C25 1.456(4) . ?
N23 C32 1.446(3) . ?
N24 C7 1.469(3) . ?
N24 C14 1.363(4) . ?
N24 C40 1.453(4) . ?
N25 C15 1.465(3) . ?
N25 C32 1.447(4) . ?
N25 C52 1.357(3) . ?
N26 C4 1.360(4) . ?
N26 C5 1.442(4) . ?
N26 C65 1.447(3) . ?
N28 C10 1.460(3) . ?
N28 C17 1.361(4) . ?
N28 C75 1.454(4) . ?
N29 C7 1.456(3) . ?
N29 C26 1.360(4) . ?
N29 C62 1.443(4) . ?
N30 C43 1.450(4) . ?
N30 C57 1.370(4) . ?
N30 C60 1.445(4) . ?
N32 C10 1.464(3) . ?
N32 C13 1.452(4) . ?
N32 C52 1.360(4) . ?
N33 C18 1.441(4) . ?
N33 C30 1.380(4) . ?
N33 C42 1.449(4) . ?
N34 C49 1.358(4) . ?
N34 C58 1.452(4) . ?
N34 C60 1.450(4) . ?
N35 C19 1.356(4) . ?
N35 C65 1.456(4) . ?
N35 C66 1.449(4) . ?
N39 C35 1.445(4) . ?
N39 C56 1.371(4) . ?
N39 C75 1.441(4) . ?
N41 C20 1.364(4) . ?
N41 C37 1.451(3) . ?
N41 C66 1.444(4) . ?
N43 C49 1.373(4) . ?
N43 C76 1.450(4) . ?
N43 C81 1.452(4) . ?
N44 C18 1.452(4) . ?
N44 C56 1.357(4) . ?
N44 C81 1.442(4) . ?
N48 C42 1.445(4) . ?
N48 C57 1.368(4) . ?
N48 C76 1.447(4) . ?
C5 H5 0.9800 . ?
C5 C53 1.546(4) . ?
C7 C44 1.588(4) . ?
C7 C77 1.518(4) . ?
C10 C15 1.592(4) . ?
C10 C73 1.521(4) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C15 C74 1.517(3) . ?
C18 H18 0.9800 . ?
C18 C35 1.544(4) . ?
C25 H25 0.9800 . ?
C25 C66 1.551(4) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C35 H35 0.9800 . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C44 C72 1.516(4) . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C53 H53 0.9800 . ?
C58 H58A 0.9700 . ?
C58 H58B 0.9700 . ?
C60 H60 0.9800 . ?
C60 C76 1.551(4) . ?
C62 H62A 0.9700 . ?
C62 H62B 0.9700 . ?
C65 H65A 0.9700 . ?
C65 H65B 0.9700 . ?
C66 H66 0.9800 . ?
C72 H72A 0.9600 . ?
C72 H72B 0.9600 . ?
C72 H72C 0.9600 . ?
C73 H73A 0.9600 . ?
C73 H73B 0.9600 . ?
C73 H73C 0.9600 . ?
C74 H74A 0.9600 . ?
C74 H74B 0.9600 . ?
C74 H74C 0.9600 . ?
C75 H75A 0.9700 . ?
C75 H75B 0.9700 . ?
C76 H76 0.9800 . ?
C77 H77A 0.9600 . ?
C77 H77B 0.9600 . ?
C77 H77C 0.9600 . ?
C81 H81A 0.9700 . ?
C81 H81B 0.9700 . ?
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 0.250 0.381 0.619 409.7 129.0 ?
2 -0.250 0.619 0.381 409.7 129.5 ?
3 0.251 0.875 0.125 228.9 56.0 ?
4 0.749 0.125 0.875 228.9 56.5 ?
