#------------------------------------------------------------------------------
#$Date: 2022-01-21 04:13:42 +0200 (Fri, 21 Jan 2022) $
#$Revision: 272181 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/42/7244272.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_7244272
loop_
_publ_author_name
'Bao, Lihong'
'Jones, Leighton O.'
'Garrote Cañas, Ana M.'
'Yan, Yunhan'
'Pask, Christopher M.'
'Hardie, Michaele J.'
'Mosquera, Martin A.'
'Schatz, George C.'
'Sergeeva, Natalia N.'
_publ_section_title
;
 Multipurpose made colorimetric materials for amines, pH change and metal
 ion detection
;
_journal_issue                   5
_journal_name_full               'RSC Advances'
_journal_page_first              2684
_journal_page_last               2692
_journal_paper_doi               10.1039/D1RA07811A
_journal_volume                  12
_journal_year                    2022
_chemical_formula_moiety         'C42 H42 N10 Zn, 2(Cl O4), 0.33(H2 O)'
_chemical_formula_sum            'C42 H42.67 Cl2 N10 O8.33 Zn'
_chemical_formula_weight         957.13
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2021-05-27
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-05-27 deposited with the CCDC.	2022-01-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.0351(15)
_cell_angle_gamma                90
_cell_formula_units_Z            6
_cell_length_a                   17.0846(3)
_cell_length_b                   21.1938(4)
_cell_length_c                   17.4229(3)
_cell_measurement_reflns_used    12705
_cell_measurement_temperature    120.1(3)
_cell_measurement_theta_max      73.5280
_cell_measurement_theta_min      3.3250
_cell_volume                     6293.0(2)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120.1(3)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.3095
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_details
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -62.00   30.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      -38.5000   57.0000   30.0000 92

#__ type_ start__ end____ width___ exp.time_
  2 omega  -55.00  -29.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      -38.5000   37.0000 -180.0000 26

#__ type_ start__ end____ width___ exp.time_
  3 omega  -25.00    8.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       42.7089  -57.0000 -180.0000 33

#__ type_ start__ end____ width___ exp.time_
  4 omega   55.00  124.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      104.9775  -30.0000  -90.0000 69

#__ type_ start__ end____ width___ exp.time_
  5 omega   78.00  120.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      104.9775  -64.0000  -64.6604 42

#__ type_ start__ end____ width___ exp.time_
  6 omega   70.00   99.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      104.9775  -45.0000 -180.0000 29

#__ type_ start__ end____ width___ exp.time_
  7 omega   37.00   93.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      104.9775  -62.0000  -84.7241 56

#__ type_ start__ end____ width___ exp.time_
  8 omega   84.00  119.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      104.9775   61.0000   60.0000 35

#__ type_ start__ end____ width___ exp.time_
  9 omega   37.00  131.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      104.9775  -61.0000  120.0000 94

#__ type_ start__ end____ width___ exp.time_
 10 omega   26.00  132.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      104.9775  -15.0000  120.0000 106

#__ type_ start__ end____ width___ exp.time_
 11 omega -107.00  -17.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      -38.5000  -57.0000 -120.0000 90
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0096961000
_diffrn_orient_matrix_UB_12      0.0657480000
_diffrn_orient_matrix_UB_13      0.0371281000
_diffrn_orient_matrix_UB_21      -0.0717514000
_diffrn_orient_matrix_UB_22      -0.0124452000
_diffrn_orient_matrix_UB_23      0.0466817000
_diffrn_orient_matrix_UB_31      0.0540965000
_diffrn_orient_matrix_UB_32      -0.0283546000
_diffrn_orient_matrix_UB_33      0.0656090000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0337
_diffrn_reflns_av_unetI/netI     0.0508
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            27217
_diffrn_reflns_point_group_measured_fraction_full 0.751
_diffrn_reflns_point_group_measured_fraction_max 0.713
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.943
_diffrn_reflns_theta_min         3.289
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    2.559
_exptl_absorpt_correction_T_max  0.852
_exptl_absorpt_correction_T_min  0.771
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.515
_exptl_crystal_description       irregular
_exptl_crystal_F_000             2972
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.180
_refine_diff_density_min         -1.148
_refine_diff_density_rms         0.064
_refine_ls_abs_structure_details
;
 Flack x determined using 4444 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.008(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1744
_refine_ls_number_reflns         18199
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0472
_refine_ls_R_factor_gt           0.0416
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0492P)²+3.6677P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1024
_refine_ls_wR_factor_ref         0.1068
_reflns_Friedel_coverage         0.429
_reflns_Friedel_fraction_full    0.489
_reflns_Friedel_fraction_max     0.440
_reflns_number_gt                16494
_reflns_number_total             18199
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1ra07811a2.cif
_cod_data_source_block           zn-h
_cod_original_cell_volume        6292.97(18)
_cod_database_code               7244272
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         'C252 H256 Cl12 N60 O50 Zn6'
_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.
;
_reflns_odcompleteness_completeness 99.94
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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, All O(H,H) groups
2. Restrained distances
 Cl6-O23 = Cl6-O24 = Cl6-O25 = Cl6-O26
 1.43 with sigma of 0.005
3. Rigid body (RIGU) restrains
 O21, O22, O23, O24, O25, O26
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Fixed Sof: O23(0.5) O24(0.5) O25(0.5) O26(0.5)
5.a Free rotating group:
 O27(H27A,H27B)
5.b Aromatic/amide H refined with riding coordinates:
 C2(H2), N3(H3), C3(H3A), C4(H4), N5(H5), N8(H8), C9(H9), N10(H10), C10(H10A),
 C11(H11), C12(H12), C13(H13), C17(H17), C18(H18), C19(H19), C20(H20), C21(H21),
  C23(H23), C24(H24), C25(H25), C30(H30), C31(H31), C32(H32), C33(H33),
 C34(H34), C38(H38), C39(H39), C40(H40), C41(H41), C42(H42), N23(H23A),
 N25(H25A), N28(H28), N30(H30A), C86(H86), C87(H87), C88(H88), C93(H93),
 C94(H94), C95(H95), C96(H96), C97(H97), C101(H101), C102(H102), C103(H103),
 C104(H104), C105(H105), C107(H107), C108(H108), C109(H109), C114(H114),
 C115(H115), C116(H116), C117(H117), C118(H118), C122(H122), C123(H123),
 C124(H124), C125(H125), C126(H126), N13(H13A), N15(H15), N18(H18A), N20(H20A),
 C44(H44), C45(H45), C46(H46), C51(H51), C52(H52), C53(H53), C54(H54), C55(H55),
  C59(H59), C60(H60), C61(H61), C62(H62), C63(H63), C65(H65), C66(H66),
 C67(H67), C72(H72), C73(H73), C74(H74), C75(H75), C76(H76), C80(H80), C81(H81),
  C82(H82), C83(H83), C84(H84)
5.c Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C15(H15A,H15B,H15C), C28(H28A,H28B,H28C), C36(H36A,H36B,
 H36C), C91(H91A,H91B,H91C), C99(H99A,H99B,H99C), C112(H11A,H11B,H11C),
 C119(H11D,H11E,H11F), C49(H49A,H49B,H49C), C57(H57A,H57B,H57C), C70(H70A,H70B,
 H70C), C78(H78A,H78B,H78C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -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 -0.09508(3) 0.70293(3) 0.32734(3) 0.01725(13) Uani 1 1 d . . . . .
N1 N -0.0564(2) 0.78623(18) 0.3662(2) 0.0159(7) Uani 1 1 d . . . . .
C1 C 0.0174(3) 0.7909(2) 0.3988(2) 0.0165(8) Uani 1 1 d . . . . .
N2 N 0.0393(2) 0.68784(19) 0.3558(2) 0.0183(7) Uani 1 1 d . . . . .
C2 C 0.0459(3) 0.8487(2) 0.4259(3) 0.0248(10) Uani 1 1 d . . . . .
H2 H 0.0954 0.8518 0.4514 0.030 Uiso 1 1 calc R . . . .
N3 N 0.0808(2) 0.63299(19) 0.3565(2) 0.0216(8) Uani 1 1 d . . . . .
H3 H 0.1185 0.6274 0.3912 0.026 Uiso 1 1 calc R . . . .
C3 C -0.0005(3) 0.9013(3) 0.4142(3) 0.0292(11) Uani 1 1 d . . . . .
H3A H 0.0191 0.9406 0.4292 0.035 Uiso 1 1 calc R . . . .
N4 N -0.2058(2) 0.76682(18) 0.3208(2) 0.0173(7) Uani 1 1 d . . . . .
C4 C -0.0764(3) 0.8965(2) 0.3802(3) 0.0238(10) Uani 1 1 d . . . . .
H4 H -0.1082 0.9319 0.3726 0.029 Uiso 1 1 calc R . . . .
N5 N -0.2775(2) 0.7535(2) 0.2855(2) 0.0229(8) Uani 1 1 d . . . . .
H5 H -0.3010 0.7812 0.2561 0.027 Uiso 1 1 calc R . . . .
C5 C -0.1030(3) 0.8367(2) 0.3581(2) 0.0171(8) Uani 1 1 d . . . . .
N6 N -0.1399(2) 0.62039(18) 0.2909(2) 0.0156(7) Uani 1 1 d . . . . .
C6 C 0.0661(2) 0.7332(2) 0.3999(2) 0.0181(9) Uani 1 1 d . . . . .
N7 N -0.0948(2) 0.64106(18) 0.4376(2) 0.0177(7) Uani 1 1 d . . . . .
C7 C 0.1411(3) 0.7296(2) 0.4495(3) 0.0237(10) Uani 1 1 d . . . . .
H7A H 0.1567 0.7712 0.4660 0.036 Uiso 1 1 calc GR . . . .
H7B H 0.1813 0.7113 0.4207 0.036 Uiso 1 1 calc GR . . . .
H7C H 0.1335 0.7039 0.4938 0.036 Uiso 1 1 calc GR . . . .
N8 N -0.0562(2) 0.6550(2) 0.5062(2) 0.0223(8) Uani 1 1 d . . . . .
H8 H -0.0267 0.6271 0.5295 0.027 Uiso 1 1 calc R . . . .
C8 C 0.0635(3) 0.5855(2) 0.3020(3) 0.0191(9) Uani 1 1 d . . . . .
N9 N -0.1198(2) 0.71602(18) 0.1951(2) 0.0178(7) Uani 1 1 d . . . . .
C9 C 0.0951(3) 0.5251(3) 0.3173(3) 0.0280(11) Uani 1 1 d . . . . .
H9 H 0.1266 0.5175 0.3621 0.034 Uiso 1 1 calc R . . . .
N10 N -0.1158(2) 0.76897(19) 0.1522(2) 0.0208(8) Uani 1 1 d . . . . .
H10 H -0.1471 0.7734 0.1117 0.025 Uiso 1 1 calc R . . . .
C10 C 0.0784(4) 0.4775(3) 0.2647(3) 0.0340(13) Uani 1 1 d . . . . .
H10A H 0.1002 0.4377 0.2739 0.041 Uiso 1 1 calc R . . . .
C11 C 0.0296(3) 0.4875(3) 0.1980(3) 0.0302(11) Uani 1 1 d . . . . .
H11 H 0.0167 0.4544 0.1644 0.036 Uiso 1 1 calc R . . . .
C12 C 0.0007(3) 0.5478(2) 0.1829(3) 0.0249(10) Uani 1 1 d . . . . .
H12 H -0.0315 0.5553 0.1386 0.030 Uiso 1 1 calc R . . . .
C13 C 0.0197(3) 0.5971(2) 0.2337(3) 0.0191(9) Uani 1 1 d . . . . .
H13 H 0.0029 0.6379 0.2216 0.023 Uiso 1 1 calc R . . . .
C14 C -0.1844(3) 0.8253(2) 0.3249(2) 0.0175(8) Uani 1 1 d . . . . .
C15 C -0.2367(3) 0.8792(2) 0.2996(3) 0.0234(10) Uani 1 1 d . . . . .
H15A H -0.2458 0.8784 0.2446 0.035 Uiso 1 1 calc GR . . . .
H15B H -0.2121 0.9183 0.3151 0.035 Uiso 1 1 calc GR . . . .
H15C H -0.2859 0.8753 0.3227 0.035 Uiso 1 1 calc GR . . . .
C16 C -0.3135(2) 0.6955(2) 0.2966(3) 0.0223(9) Uani 1 1 d . . . . .
C17 C -0.2967(3) 0.6603(2) 0.3636(3) 0.0231(9) Uani 1 1 d . . . . .
H17 H -0.2615 0.6758 0.4022 0.028 Uiso 1 1 calc R . . . .
C18 C -0.3323(3) 0.6025(3) 0.3727(3) 0.0311(11) Uani 1 1 d . . . . .
H18 H -0.3197 0.5786 0.4166 0.037 Uiso 1 1 calc R . . . .
C19 C -0.3867(3) 0.5801(3) 0.3165(3) 0.0339(12) Uani 1 1 d . . . . .
H19 H -0.4116 0.5417 0.3232 0.041 Uiso 1 1 calc R . . . .
C20 C -0.4040(3) 0.6149(3) 0.2506(4) 0.0339(12) Uani 1 1 d . . . . .
H20 H -0.4403 0.5996 0.2129 0.041 Uiso 1 1 calc R . . . .
C21 C -0.3676(3) 0.6727(3) 0.2400(3) 0.0269(10) Uani 1 1 d . . . . .
H21 H -0.3795 0.6959 0.1954 0.032 Uiso 1 1 calc R . . . .
C22 C -0.1391(3) 0.5717(2) 0.3397(3) 0.0183(9) Uani 1 1 d . . . . .
C23 C -0.1765(3) 0.5151(2) 0.3181(3) 0.0239(10) Uani 1 1 d . . . . .
H23 H -0.1756 0.4810 0.3518 0.029 Uiso 1 1 calc R . . . .
C24 C -0.2148(3) 0.5110(2) 0.2456(3) 0.0280(11) Uani 1 1 d . . . . .
H24 H -0.2411 0.4741 0.2306 0.034 Uiso 1 1 calc R . . . .
C25 C -0.2143(3) 0.5615(2) 0.1952(3) 0.0262(10) Uani 1 1 d . . . . .
H25 H -0.2398 0.5589 0.1463 0.031 Uiso 1 1 calc R . . . .
C26 C -0.1750(2) 0.6160(2) 0.2191(3) 0.0181(9) Uani 1 1 d . . . . .
C27 C -0.1008(2) 0.5829(2) 0.4168(3) 0.0182(9) Uani 1 1 d . . . . .
C28 C -0.0705(3) 0.5284(2) 0.4661(3) 0.0248(10) Uani 1 1 d . . . . .
H28A H -0.0144 0.5310 0.4737 0.037 Uiso 1 1 calc GR . . . .
H28B H -0.0848 0.4893 0.4410 0.037 Uiso 1 1 calc GR . . . .
H28C H -0.0929 0.5301 0.5151 0.037 Uiso 1 1 calc GR . . . .
C29 C -0.0640(3) 0.7145(2) 0.5391(2) 0.0201(9) Uani 1 1 d . . . . .
C30 C -0.0061(3) 0.7344(3) 0.5945(3) 0.0284(11) Uani 1 1 d . . . . .
H30 H 0.0357 0.7081 0.6096 0.034 Uiso 1 1 calc R . . . .
C31 C -0.0116(4) 0.7931(3) 0.6265(3) 0.0381(13) Uani 1 1 d . . . . .
H31 H 0.0262 0.8061 0.6642 0.046 Uiso 1 1 calc R . . . .
C32 C -0.0732(4) 0.8338(3) 0.6034(3) 0.0386(13) Uani 1 1 d . . . . .
H32 H -0.0750 0.8742 0.6241 0.046 Uiso 1 1 calc R . . . .
C33 C -0.1309(3) 0.8141(3) 0.5502(3) 0.0292(11) Uani 1 1 d . . . . .
H33 H -0.1722 0.8410 0.5352 0.035 Uiso 1 1 calc R . . . .
C34 C -0.1278(3) 0.7539(2) 0.5184(3) 0.0214(9) Uani 1 1 d . . . . .
H34 H -0.1679 0.7400 0.4836 0.026 Uiso 1 1 calc R . . . .
C35 C -0.1683(2) 0.6721(2) 0.1692(2) 0.0187(9) Uani 1 1 d . . . . .
C36 C -0.2158(3) 0.6770(2) 0.0937(3) 0.0221(9) Uani 1 1 d . . . . .
H36A H -0.2602 0.7040 0.0994 0.033 Uiso 1 1 calc GR . . . .
H36B H -0.2338 0.6359 0.0777 0.033 Uiso 1 1 calc GR . . . .
H36C H -0.1839 0.6944 0.0557 0.033 Uiso 1 1 calc GR . . . .
C37 C -0.0617(3) 0.8168(2) 0.1726(3) 0.0203(9) Uani 1 1 d . . . . .
C38 C -0.0811(3) 0.8787(2) 0.1523(3) 0.0252(10) Uani 1 1 d . . . . .
H38 H -0.1286 0.8877 0.1251 0.030 Uiso 1 1 calc R . . . .
C39 C -0.0286(3) 0.9269(3) 0.1731(3) 0.0329(12) Uani 1 1 d . . . . .
H39 H -0.0411 0.9683 0.1595 0.040 Uiso 1 1 calc R . . . .
C40 C 0.0423(3) 0.9141(3) 0.2140(3) 0.0313(12) Uani 1 1 d . . . . .
H40 H 0.0767 0.9467 0.2285 0.038 Uiso 1 1 calc R . . . .
C41 C 0.0614(3) 0.8525(2) 0.2329(3) 0.0261(10) Uani 1 1 d . . . . .
H41 H 0.1086 0.8439 0.2608 0.031 Uiso 1 1 calc R . . . .
C42 C 0.0108(3) 0.8031(2) 0.2108(3) 0.0203(9) Uani 1 1 d . . . . .
H42 H 0.0253 0.7616 0.2214 0.024 Uiso 1 1 calc R . . . .
Zn3 Zn 0.75789(3) 0.18152(3) 1.00001(3) 0.01926(13) Uani 1 1 d . . . . .
N21 N 0.6774(2) 0.1773(2) 0.9104(2) 0.0217(8) Uani 1 1 d . . . . .
N22 N 0.6795(2) 0.2643(2) 1.0192(2) 0.0224(8) Uani 1 1 d . . . . .
N23 N 0.6919(3) 0.3105(2) 1.0715(2) 0.0296(10) Uani 1 1 d . . . . .
H23A H 0.6777 0.3485 1.0603 0.035 Uiso 1 1 calc R . . . .
N24 N 0.7958(2) 0.0970(2) 0.9263(2) 0.0221(8) Uani 1 1 d . . . . .
N25 N 0.8502(2) 0.0528(2) 0.9483(3) 0.0254(9) Uani 1 1 d . . . . .
H25A H 0.8386 0.0134 0.9441 0.031 Uiso 1 1 calc R . . . .
N26 N 0.8381(2) 0.1763(2) 1.0895(2) 0.0243(9) Uani 1 1 d . . . . .
N27 N 0.8406(2) 0.2616(2) 0.9801(2) 0.0208(8) Uani 1 1 d . . . . .
N28 N 0.8293(2) 0.3081(2) 0.9271(2) 0.0255(9) Uani 1 1 d . . . . .
H28 H 0.8438 0.3460 0.9385 0.031 Uiso 1 1 calc R . . . .
N29 N 0.7178(2) 0.0986(2) 1.0732(2) 0.0236(9) Uani 1 1 d . . . . .
N30 N 0.6614(2) 0.0556(2) 1.0510(3) 0.0273(9) Uani 1 1 d . . . . .
H30A H 0.6717 0.0159 1.0540 0.033 Uiso 1 1 calc R . . . .
C85 C 0.6267(3) 0.2260(3) 0.8991(3) 0.0300(12) Uani 1 1 d . . . . .
C86 C 0.5745(3) 0.2270(3) 0.8337(3) 0.0359(13) Uani 1 1 d . . . . .
H86 H 0.5394 0.2602 0.8249 0.043 Uiso 1 1 calc R . . . .
C87 C 0.5762(3) 0.1771(4) 0.7819(3) 0.0390(15) Uani 1 1 d . . . . .
H87 H 0.5427 0.1774 0.7375 0.047 Uiso 1 1 calc R . . . .
C88 C 0.6264(3) 0.1278(3) 0.7954(3) 0.0335(13) Uani 1 1 d . . . . .
H88 H 0.6262 0.0940 0.7614 0.040 Uiso 1 1 calc R . . . .
C89 C 0.6783(3) 0.1290(3) 0.8612(3) 0.0268(11) Uani 1 1 d . . . . .
C90 C 0.6310(3) 0.2754(3) 0.9593(3) 0.0271(11) Uani 1 1 d . . . . .
C91 C 0.5824(4) 0.3338(3) 0.9504(4) 0.0436(15) Uani 1 1 d . . . . .
H91A H 0.5652 0.3459 0.9995 0.065 Uiso 1 1 calc GR . . . .
H91B H 0.5376 0.3258 0.9153 0.065 Uiso 1 1 calc GR . . . .
H91C H 0.6132 0.3671 0.9306 0.065 Uiso 1 1 calc GR . . . .
C92 C 0.7282(3) 0.2967(2) 1.1449(3) 0.0229(10) Uani 1 1 d . . . . .
C93 C 0.7756(3) 0.3430(2) 1.1812(3) 0.0273(11) Uani 1 1 d . . . . .
H93 H 0.7856 0.3803 1.1558 0.033 Uiso 1 1 calc R . . . .
C94 C 0.8076(3) 0.3330(3) 1.2557(3) 0.0306(11) Uani 1 1 d . . . . .
H94 H 0.8383 0.3642 1.2804 0.037 Uiso 1 1 calc R . . . .
C95 C 0.7943(3) 0.2767(3) 1.2939(3) 0.0318(12) Uani 1 1 d . . . . .
H95 H 0.8165 0.2698 1.3434 0.038 Uiso 1 1 calc R . . . .
C96 C 0.7472(3) 0.2311(3) 1.2569(3) 0.0271(10) Uani 1 1 d . . . . .
H96 H 0.7381 0.1934 1.2819 0.032 Uiso 1 1 calc R . . . .
C97 C 0.7135(3) 0.2410(2) 1.1830(3) 0.0236(10) Uani 1 1 d . . . . .
H97 H 0.6813 0.2103 1.1592 0.028 Uiso 1 1 calc R . . . .
C98 C 0.7379(3) 0.0802(3) 0.8775(3) 0.0275(11) Uani 1 1 d . . . . .
C99 C 0.7322(3) 0.0155(3) 0.8424(4) 0.0423(15) Uani 1 1 d . . . . .
H99A H 0.7791 0.0067 0.8171 0.063 Uiso 1 1 calc GR . . . .
H99B H 0.6877 0.0137 0.8056 0.063 Uiso 1 1 calc GR . . . .
H99C H 0.7262 -0.0152 0.8820 0.063 Uiso 1 1 calc GR . . . .
C100 C 0.9255(3) 0.0711(2) 0.9780(3) 0.0216(9) Uani 1 1 d . . . . .
C101 C 0.9531(3) 0.1327(2) 0.9699(3) 0.0231(10) Uani 1 1 d . . . . .
H101 H 0.9216 0.1631 0.9448 0.028 Uiso 1 1 calc R . . . .
C102 C 1.0280(3) 0.1478(2) 0.9997(3) 0.0277(11) Uani 1 1 d . . . . .
H102 H 1.0466 0.1888 0.9952 0.033 Uiso 1 1 calc R . . . .
C103 C 1.0757(3) 0.1023(3) 1.0363(3) 0.0321(12) Uani 1 1 d . . . . .
H103 H 1.1257 0.1128 1.0569 0.039 Uiso 1 1 calc R . . . .
C104 C 1.0482(3) 0.0407(3) 1.0421(3) 0.0324(12) Uani 1 1 d . . . . .
H104 H 1.0804 0.0098 1.0655 0.039 Uiso 1 1 calc R . . . .
C105 C 0.9737(3) 0.0255(3) 1.0133(3) 0.0265(10) Uani 1 1 d . . . . .
H105 H 0.9554 -0.0156 1.0176 0.032 Uiso 1 1 calc R . . . .
C106 C 0.8910(3) 0.2231(3) 1.1001(3) 0.0295(12) Uani 1 1 d . . . . .
C107 C 0.9450(3) 0.2217(3) 1.1637(3) 0.0373(14) Uani 1 1 d . . . . .
H107 H 0.9817 0.2539 1.1716 0.045 Uiso 1 1 calc R . . . .
C108 C 0.9436(3) 0.1715(4) 1.2155(3) 0.0410(15) Uani 1 1 d . . . . .
H108 H 0.9788 0.1707 1.2588 0.049 Uiso 1 1 calc R . . . .
C109 C 0.8904(3) 0.1232(3) 1.2029(3) 0.0377(14) Uani 1 1 d . . . . .
H109 H 0.8901 0.0889 1.2362 0.045 Uiso 1 1 calc R . . . .
C110 C 0.8363(3) 0.1271(3) 1.1381(3) 0.0276(11) Uani 1 1 d . . . . .
C111 C 0.8874(3) 0.2730(3) 1.0408(3) 0.0268(11) Uani 1 1 d . . . . .
C112 C 0.9345(3) 0.3318(3) 1.0504(3) 0.0350(12) Uani 1 1 d . . . . .
H11A H 0.9570 0.3417 1.0029 0.053 Uiso 1 1 calc GR . . . .
H11B H 0.9757 0.3257 1.0901 0.053 Uiso 1 1 calc GR . . . .
H11C H 0.9013 0.3658 1.0643 0.053 Uiso 1 1 calc GR . . . .
C113 C 0.7944(3) 0.2950(2) 0.8540(3) 0.0216(9) Uani 1 1 d . . . . .
C114 C 0.7506(3) 0.3427(2) 0.8147(3) 0.0264(10) Uani 1 1 d . . . . .
H114 H 0.7420 0.3809 0.8390 0.032 Uiso 1 1 calc R . . . .
C115 C 0.7202(3) 0.3328(3) 0.7399(3) 0.0295(11) Uani 1 1 d . . . . .
H115 H 0.6920 0.3648 0.7139 0.035 Uiso 1 1 calc R . . . .
C116 C 0.7315(3) 0.2757(3) 0.7033(3) 0.0276(11) Uani 1 1 d . . . . .
H116 H 0.7107 0.2692 0.6531 0.033 Uiso 1 1 calc R . . . .
C117 C 0.7741(3) 0.2281(2) 0.7422(3) 0.0247(10) Uani 1 1 d . . . . .
H117 H 0.7809 0.1894 0.7183 0.030 Uiso 1 1 calc R . . . .
C118 C 0.8063(3) 0.2381(2) 0.8164(3) 0.0228(10) Uani 1 1 d . . . . .
H118 H 0.8362 0.2066 0.8413 0.027 Uiso 1 1 calc R . . . .
C119 C 0.7760(4) 0.0162(3) 1.1585(4) 0.0437(16) Uani 1 1 d . . . . .
H11D H 0.7259 0.0073 1.1778 0.066 Uiso 1 1 calc GR . . . .
H11E H 0.8159 0.0151 1.2001 0.066 Uiso 1 1 calc GR . . . .
H11F H 0.7874 -0.0150 1.1209 0.066 Uiso 1 1 calc GR . . . .
C120 C 0.7743(3) 0.0802(3) 1.1221(3) 0.0265(11) Uani 1 1 d . . . . .
C121 C 0.5861(3) 0.0762(3) 1.0231(3) 0.0238(10) Uani 1 1 d . . . . .
C122 C 0.5613(3) 0.1379(2) 1.0318(3) 0.0235(10) Uani 1 1 d . . . . .
H122 H 0.5948 0.1676 1.0558 0.028 Uiso 1 1 calc R . . . .
C123 C 0.4857(3) 0.1551(3) 1.0041(3) 0.0270(10) Uani 1 1 d . . . . .
H123 H 0.4690 0.1966 1.0085 0.032 Uiso 1 1 calc R . . . .
C124 C 0.4358(3) 0.1106(3) 0.9702(3) 0.0325(12) Uani 1 1 d . . . . .
H124 H 0.3854 0.1221 0.9518 0.039 Uiso 1 1 calc R . . . .
C125 C 0.4603(3) 0.0488(3) 0.9636(3) 0.0339(12) Uani 1 1 d . . . . .
H125 H 0.4257 0.0188 0.9418 0.041 Uiso 1 1 calc R . . . .
C126 C 0.5358(3) 0.0306(3) 0.9889(3) 0.0312(11) Uani 1 1 d . . . . .
H126 H 0.5526 -0.0107 0.9832 0.037 Uiso 1 1 calc R . . . .
Zn2 Zn 0.57866(3) 0.70955(3) 0.67423(3) 0.01725(13) Uani 1 1 d . . . . .
N11 N 0.5402(2) 0.79402(18) 0.6383(2) 0.0189(8) Uani 1 1 d . . . . .
N12 N 0.6893(2) 0.77063(19) 0.6799(2) 0.0185(8) Uani 1 1 d . . . . .
N13 N 0.7614(2) 0.7554(2) 0.7128(2) 0.0237(8) Uani 1 1 d . . . . .
H13A H 0.7874 0.7828 0.7407 0.028 Uiso 1 1 calc R . . . .
N14 N 0.4417(2) 0.6964(2) 0.6488(2) 0.0210(8) Uani 1 1 d . . . . .
N15 N 0.3995(2) 0.6421(2) 0.6459(2) 0.0258(9) Uani 1 1 d . . . . .
H15 H 0.3613 0.6377 0.6114 0.031 Uiso 1 1 calc R . . . .
N16 N 0.6188(2) 0.62632(18) 0.7133(2) 0.0157(7) Uani 1 1 d . . . . .
N17 N 0.6038(2) 0.72301(18) 0.8085(2) 0.0167(7) Uani 1 1 d . . . . .
N18 N 0.6042(2) 0.77717(19) 0.8497(2) 0.0202(8) Uani 1 1 d . . . . .
H18A H 0.6384 0.7823 0.8878 0.024 Uiso 1 1 calc R . . . .
N19 N 0.5727(2) 0.64771(19) 0.5666(2) 0.0185(8) Uani 1 1 d . . . . .
N20 N 0.5355(2) 0.6621(2) 0.4977(2) 0.0216(8) Uani 1 1 d . . . . .
H20A H 0.5066 0.6341 0.4738 0.026 Uiso 1 1 calc R . . . .
C43 C 0.5888(3) 0.8435(2) 0.6466(2) 0.0198(9) Uani 1 1 d . . . . .
C44 C 0.5635(3) 0.9035(2) 0.6254(3) 0.0290(11) Uani 1 1 d . . . . .
H44 H 0.5967 0.9382 0.6318 0.035 Uiso 1 1 calc R . . . .
C45 C 0.4858(4) 0.9103(3) 0.5938(3) 0.0380(14) Uani 1 1 d . . . . .
H45 H 0.4673 0.9501 0.5795 0.046 Uiso 1 1 calc R . . . .
C46 C 0.4371(3) 0.8590(3) 0.5839(3) 0.0317(12) Uani 1 1 d . . . . .
H46 H 0.3863 0.8636 0.5616 0.038 Uiso 1 1 calc R . . . .
C47 C 0.4652(3) 0.8000(2) 0.6077(2) 0.0210(9) Uani 1 1 d . . . . .
C48 C 0.6696(3) 0.8303(2) 0.6768(3) 0.0206(9) Uani 1 1 d . . . . .
C49 C 0.7254(3) 0.8823(2) 0.7016(3) 0.0286(11) Uani 1 1 d . . . . .
H49A H 0.7324 0.8831 0.7567 0.043 Uiso 1 1 calc GR . . . .
H49B H 0.7045 0.9220 0.6833 0.043 Uiso 1 1 calc GR . . . .
H49C H 0.7751 0.8750 0.6806 0.043 Uiso 1 1 calc GR . . . .
C50 C 0.7933(3) 0.6962(2) 0.7017(3) 0.0220(9) Uani 1 1 d . . . . .
C51 C 0.8475(3) 0.6715(3) 0.7565(3) 0.0268(10) Uani 1 1 d . . . . .
H51 H 0.8628 0.6952 0.7999 0.032 Uiso 1 1 calc R . . . .
C52 C 0.8792(3) 0.6119(3) 0.7474(3) 0.0329(12) Uani 1 1 d . . . . .
H52 H 0.9152 0.5957 0.7848 0.040 Uiso 1 1 calc R . . . .
C53 C 0.8573(3) 0.5764(3) 0.6822(3) 0.0329(12) Uani 1 1 d . . . . .
H53 H 0.8785 0.5365 0.6760 0.039 Uiso 1 1 calc R . . . .
C54 C 0.8040(3) 0.6009(2) 0.6269(3) 0.0269(10) Uani 1 1 d . . . . .
H54 H 0.7891 0.5770 0.5835 0.032 Uiso 1 1 calc R . . . .
C55 C 0.7724(3) 0.6606(2) 0.6353(3) 0.0219(9) Uani 1 1 d . . . . .
H55 H 0.7374 0.6770 0.5970 0.026 Uiso 1 1 calc R . . . .
C56 C 0.4160(3) 0.7433(2) 0.6051(3) 0.0224(10) Uani 1 1 d . . . . .
C57 C 0.3418(3) 0.7397(3) 0.5540(3) 0.0315(12) Uani 1 1 d . . . . .
H57A H 0.3485 0.7101 0.5132 0.047 Uiso 1 1 calc GR . . . .
H57B H 0.3299 0.7806 0.5325 0.047 Uiso 1 1 calc GR . . . .
H57C H 0.2995 0.7260 0.5834 0.047 Uiso 1 1 calc GR . . . .
C58 C 0.4171(3) 0.5934(3) 0.6977(3) 0.0244(10) Uani 1 1 d . . . . .
C59 C 0.4593(3) 0.6035(2) 0.7680(3) 0.0231(10) Uani 1 1 d . . . . .
H59 H 0.4734 0.6442 0.7831 0.028 Uiso 1 1 calc R . . . .
C60 C 0.4803(3) 0.5527(3) 0.8155(3) 0.0281(11) Uani 1 1 d . . . . .
H60 H 0.5117 0.5593 0.8606 0.034 Uiso 1 1 calc R . . . .
C61 C 0.4552(3) 0.4928(3) 0.7966(3) 0.0316(12) Uani 1 1 d . . . . .
H61 H 0.4690 0.4591 0.8289 0.038 Uiso 1 1 calc R . . . .
C62 C 0.4097(3) 0.4831(3) 0.7299(3) 0.0345(13) Uani 1 1 d . . . . .
H62 H 0.3913 0.4426 0.7182 0.041 Uiso 1 1 calc R . . . .
C63 C 0.3903(3) 0.5318(3) 0.6794(3) 0.0299(12) Uani 1 1 d . . . . .
H63 H 0.3601 0.5242 0.6339 0.036 Uiso 1 1 calc R . . . .
C64 C 0.6527(3) 0.6216(2) 0.7853(3) 0.0185(9) Uani 1 1 d . . . . .
C65 C 0.6845(3) 0.5645(2) 0.8110(3) 0.0277(11) Uani 1 1 d . . . . .
H65 H 0.7087 0.5610 0.8603 0.033 Uiso 1 1 calc R . . . .
C66 C 0.6797(4) 0.5125(3) 0.7622(3) 0.0377(13) Uani 1 1 d . . . . .
H66 H 0.7009 0.4740 0.7784 0.045 Uiso 1 1 calc R . . . .
C67 C 0.6431(3) 0.5188(2) 0.6892(3) 0.0273(11) Uani 1 1 d . . . . .
H67 H 0.6386 0.4841 0.6564 0.033 Uiso 1 1 calc R . . . .
C68 C 0.6134(3) 0.5767(2) 0.6653(3) 0.0178(9) Uani 1 1 d . . . . .
C69 C 0.6512(2) 0.6784(2) 0.8338(2) 0.0158(8) Uani 1 1 d . . . . .
C70 C 0.7024(3) 0.6834(2) 0.9069(3) 0.0227(9) Uani 1 1 d . . . . .
H70A H 0.7474 0.7089 0.8983 0.034 Uiso 1 1 calc GR . . . .
H70B H 0.7193 0.6421 0.9234 0.034 Uiso 1 1 calc GR . . . .
H70C H 0.6734 0.7025 0.9460 0.034 Uiso 1 1 calc GR . . . .
C71 C 0.5496(3) 0.8250(2) 0.8309(2) 0.0182(9) Uani 1 1 d . . . . .
C72 C 0.5709(3) 0.8872(2) 0.8484(3) 0.0227(10) Uani 1 1 d . . . . .
H72 H 0.6201 0.8960 0.8723 0.027 Uiso 1 1 calc R . . . .
C73 C 0.5188(3) 0.9355(3) 0.8301(3) 0.0298(11) Uani 1 1 d . . . . .
H73 H 0.5333 0.9770 0.8415 0.036 Uiso 1 1 calc R . . . .
C74 C 0.4443(3) 0.9229(3) 0.7947(3) 0.0275(10) Uani 1 1 d . . . . .
H74 H 0.4095 0.9557 0.7820 0.033 Uiso 1 1 calc R . . . .
C75 C 0.4233(3) 0.8606(2) 0.7789(3) 0.0232(10) Uani 1 1 d . . . . .
H75 H 0.3740 0.8517 0.7554 0.028 Uiso 1 1 calc R . . . .
C76 C 0.4748(3) 0.8112(2) 0.7977(3) 0.0227(10) Uani 1 1 d . . . . .
H76 H 0.4597 0.7697 0.7882 0.027 Uiso 1 1 calc R . . . .
C77 C 0.5773(3) 0.5889(2) 0.5873(3) 0.0185(9) Uani 1 1 d . . . . .
C78 C 0.5471(3) 0.5356(2) 0.5369(3) 0.0213(9) Uani 1 1 d . . . . .
H78A H 0.4909 0.5340 0.5364 0.032 Uiso 1 1 calc GR . . . .
H78B H 0.5688 0.4965 0.5565 0.032 Uiso 1 1 calc GR . . . .
H78C H 0.5624 0.5421 0.4855 0.032 Uiso 1 1 calc GR . . . .
C79 C 0.5436(3) 0.7216(2) 0.4649(2) 0.0207(9) Uani 1 1 d . . . . .
C80 C 0.6080(3) 0.7600(2) 0.4833(3) 0.0226(9) Uani 1 1 d . . . . .
H80 H 0.6488 0.7456 0.5170 0.027 Uiso 1 1 calc R . . . .
C81 C 0.6117(3) 0.8198(3) 0.4515(3) 0.0311(11) Uani 1 1 d . . . . .
H81 H 0.6541 0.8459 0.4652 0.037 Uiso 1 1 calc R . . . .
C82 C 0.5526(4) 0.8406(3) 0.3995(3) 0.0411(14) Uani 1 1 d . . . . .
H82 H 0.5551 0.8808 0.3784 0.049 Uiso 1 1 calc R . . . .
C83 C 0.4892(4) 0.8011(3) 0.3787(3) 0.0395(14) Uani 1 1 d . . . . .
H83 H 0.4500 0.8147 0.3427 0.047 Uiso 1 1 calc R . . . .
C84 C 0.4847(3) 0.7427(3) 0.4111(3) 0.0287(11) Uani 1 1 d . . . . .
H84 H 0.4421 0.7168 0.3973 0.034 Uiso 1 1 calc R . . . .
Cl6 Cl 0.74842(13) 0.47375(7) 1.00682(10) 0.0638(6) Uani 1 1 d D . . . .
O21 O 0.6979(3) 0.4511(2) 1.0613(3) 0.0458(11) Uani 1 1 d . U . . .
O22 O 0.7480(2) 0.53952(18) 1.0004(2) 0.0304(8) Uani 1 1 d . U . . .
O23 O 0.8215(4) 0.4686(5) 1.0608(4) 0.052(3) Uani 0.5 1 d D U P A 1
O24 O 0.8106(4) 0.4341(4) 0.9929(7) 0.054(3) Uani 0.5 1 d D U P A 2
O25 O 0.7764(7) 0.4441(5) 0.9429(4) 0.058(3) Uani 0.5 1 d D U P A 3
O26 O 0.6939(5) 0.4576(4) 0.9373(4) 0.047(2) Uani 0.5 1 d D U P A 4
Cl2 Cl 0.24988(7) 0.92847(6) 0.47205(7) 0.0261(2) Uani 1 1 d . . . . .
O5 O 0.1910(2) 0.9429(2) 0.4112(3) 0.0403(10) Uani 1 1 d . . . . .
O6 O 0.2736(3) 0.9857(2) 0.5104(3) 0.0526(12) Uani 1 1 d . . . . .
O7 O 0.3170(2) 0.9006(2) 0.4399(2) 0.0418(10) Uani 1 1 d . . . . .
O8 O 0.2190(3) 0.8860(3) 0.5261(3) 0.0510(12) Uani 1 1 d . . . . .
Cl4 Cl 0.34479(6) 0.58169(5) 0.41300(6) 0.0218(2) Uani 1 1 d . . . . .
O13 O 0.3064(3) 0.6390(2) 0.3920(3) 0.0490(12) Uani 1 1 d . . . . .
O14 O 0.3042(3) 0.5295(2) 0.3764(3) 0.0448(11) Uani 1 1 d . . . . .
O15 O 0.3480(2) 0.5737(2) 0.4952(2) 0.0401(9) Uani 1 1 d . . . . .
O16 O 0.4241(2) 0.5839(2) 0.3885(2) 0.0393(10) Uani 1 1 d . . . . .
Cl5 Cl 0.84073(6) 0.84148(6) 0.90765(7) 0.0256(2) Uani 1 1 d . . . . .
O17 O 0.7569(2) 0.8427(2) 0.8943(3) 0.0404(10) Uani 1 1 d . . . . .
O18 O 0.8677(2) 0.90169(19) 0.9355(2) 0.0361(9) Uani 1 1 d . . . . .
O19 O 0.8746(2) 0.8285(2) 0.8354(2) 0.0425(10) Uani 1 1 d . . . . .
O20 O 0.8630(3) 0.7938(2) 0.9632(3) 0.0458(11) Uani 1 1 d . . . . .
Cl3 Cl 0.14077(7) 0.57783(5) 0.58868(6) 0.0232(2) Uani 1 1 d . . . . .
O9 O 0.1381(2) 0.5673(2) 0.5068(2) 0.0363(9) Uani 1 1 d . . . . .
O10 O 0.1755(3) 0.63736(19) 0.6076(2) 0.0445(11) Uani 1 1 d . . . . .
O11 O 0.1847(2) 0.52839(19) 0.6276(3) 0.0387(9) Uani 1 1 d . . . . .
O12 O 0.0610(2) 0.5768(2) 0.6127(2) 0.0419(10) Uani 1 1 d . . . . .
Cl1 Cl -0.34954(8) 0.84179(7) 0.09279(8) 0.0359(3) Uani 1 1 d . . . . .
O1 O -0.3686(3) 0.9039(3) 0.0642(3) 0.0592(14) Uani 1 1 d . . . . .
O2 O -0.3738(3) 0.7969(3) 0.0363(3) 0.0625(15) Uani 1 1 d . . . . .
O3 O -0.2677(2) 0.8364(2) 0.1092(3) 0.0494(12) Uani 1 1 d . . . . .
O4 O -0.3872(3) 0.8309(2) 0.1643(3) 0.0484(11) Uani 1 1 d . . . . .
O27 O 0.2514(3) 0.4403(2) 0.5031(4) 0.0617(16) Uani 1 1 d . . . . .
H27A H 0.2836 0.4637 0.4813 0.092 Uiso 1 1 d G . . . .
H27B H 0.2191 0.4631 0.5255 0.092 Uiso 1 1 d G . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-11 -2 3 0.0426 -11.0000 -2.0004 3.0002 -0.1268 0.9542 -0.3415
7 2 -9 0.0446 6.9999 2.0007 -9.0001 -0.1347 -0.9473 -0.2686
6 0 9 0.0639 6.0001 -0.0005 9.0000 0.3923 -0.0104 0.9151
-4 13 2 0.0447 -4.0000 13.0000 2.0002 0.8902 0.2186 -0.4538
0 -13 -4 0.0427 -0.0000 -13.0000 -4.0002 -1.0032 -0.0249 0.1062
-9 6 -4 0.0846 -9.0000 6.0002 -3.9998 0.1587 0.3844 -0.9194
8 -8 2 0.0530 8.0000 -8.0001 1.9998 -0.3742 -0.3811 0.7908
5 10 6 0.0521 5.0000 9.9999 6.0001 0.9287 -0.2031 0.3806
-11 3 3 0.0360 -11.0000 2.9997 3.0002 0.2020 0.8920 -0.4833
3 -10 7 0.0660 3.0001 -10.0006 6.9999 -0.3685 0.2360 0.9051
8 4 -8 0.0485 7.9999 4.0007 -8.0001 0.0436 -0.9973 -0.2056
0 -14 0 0.0396 0.0000 -14.0002 -0.0002 -0.9205 0.1742 0.3970
0 14 -2 0.0377 -0.0001 14.0004 -1.9999 0.8462 -0.2676 -0.5282
2 1 11 0.0683 2.0001 0.9993 11.0000 0.4935 0.3576 0.8016
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Zn1 N2 75.57(15) . . ?
N1 Zn1 N4 75.49(14) . . ?
N1 Zn1 N6 176.66(14) . . ?
N1 Zn1 N7 103.77(15) . . ?
N1 Zn1 N9 105.31(14) . . ?
N4 Zn1 N2 151.05(14) . . ?
N4 Zn1 N7 108.86(13) . . ?
N4 Zn1 N9 77.98(13) . . ?
N6 Zn1 N2 107.27(14) . . ?
N6 Zn1 N4 101.67(14) . . ?
N6 Zn1 N7 75.36(15) . . ?
N6 Zn1 N9 75.57(14) . . ?
N7 Zn1 N2 78.65(13) . . ?
N7 Zn1 N9 150.91(14) . . ?
N9 Zn1 N2 109.44(12) . . ?
C1 N1 Zn1 119.2(3) . . ?
C5 N1 Zn1 119.6(3) . . ?
C5 N1 C1 121.2(4) . . ?
N1 C1 C2 120.2(4) . . ?
N1 C1 C6 116.9(4) . . ?
C2 C1 C6 122.8(4) . . ?
N3 N2 Zn1 128.5(3) . . ?
C6 N2 Zn1 109.0(3) . . ?
C6 N2 N3 117.8(4) . . ?
C1 C2 H2 120.7 . . ?
C3 C2 C1 118.6(4) . . ?
C3 C2 H2 120.7 . . ?
N2 N3 H3 119.2 . . ?
N2 N3 C8 121.5(4) . . ?
C8 N3 H3 119.2 . . ?
C2 C3 H3A 119.5 . . ?
C2 C3 C4 121.0(5) . . ?
C4 C3 H3A 119.5 . . ?
N5 N4 Zn1 127.3(3) . . ?
C14 N4 Zn1 109.2(3) . . ?
C14 N4 N5 117.8(4) . . ?
C3 C4 H4 121.3 . . ?
C3 C4 C5 117.4(4) . . ?
C5 C4 H4 121.3 . . ?
N4 N5 H5 119.6 . . ?
N4 N5 C16 120.9(4) . . ?
C16 N5 H5 119.6 . . ?
N1 C5 C4 121.3(4) . . ?
N1 C5 C14 116.5(4) . . ?
C4 C5 C14 122.2(4) . . ?
C22 N6 Zn1 119.2(3) . . ?
C22 N6 C26 121.3(4) . . ?
C26 N6 Zn1 119.3(3) . . ?
C1 C6 C7 120.6(4) . . ?
N2 C6 C1 115.5(4) . . ?
N2 C6 C7 123.9(4) . . ?
N8 N7 Zn1 125.2(3) . . ?
C27 N7 Zn1 108.1(3) . . ?
C27 N7 N8 118.7(4) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N7 N8 H8 119.9 . . ?
N7 N8 C29 120.3(4) . . ?
C29 N8 H8 119.9 . . ?
N3 C8 C9 117.7(4) . . ?
C13 C8 N3 122.1(4) . . ?
C13 C8 C9 120.1(4) . . ?
N10 N9 Zn1 129.2(3) . . ?
C35 N9 Zn1 108.8(3) . . ?
C35 N9 N10 117.2(4) . . ?
C8 C9 H9 120.6 . . ?
C10 C9 C8 118.8(5) . . ?
C10 C9 H9 120.6 . . ?
N9 N10 H10 119.4 . . ?
N9 N10 C37 121.2(4) . . ?
C37 N10 H10 119.4 . . ?
C9 C10 H10A 119.2 . . ?
C9 C10 C11 121.7(5) . . ?
C11 C10 H10A 119.2 . . ?
C10 C11 H11 120.7 . . ?
C12 C11 C10 118.6(5) . . ?
C12 C11 H11 120.7 . . ?
C11 C12 H12 119.8 . . ?
C11 C12 C13 120.5(5) . . ?
C13 C12 H12 119.8 . . ?
C8 C13 C12 120.1(4) . . ?
C8 C13 H13 120.0 . . ?
C12 C13 H13 120.0 . . ?
N4 C14 C5 115.5(4) . . ?
N4 C14 C15 123.6(4) . . ?
C5 C14 C15 121.0(4) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N5 C16 C17 121.3(4) . . ?
C21 C16 N5 119.2(4) . . ?
C21 C16 C17 119.5(5) . . ?
C16 C17 H17 119.9 . . ?
C18 C17 C16 120.2(5) . . ?
C18 C17 H17 119.9 . . ?
C17 C18 H18 120.0 . . ?
C17 C18 C19 120.1(5) . . ?
C19 C18 H18 120.0 . . ?
C18 C19 H19 120.0 . . ?
C20 C19 C18 120.0(5) . . ?
C20 C19 H19 120.0 . . ?
C19 C20 H20 119.7 . . ?
C19 C20 C21 120.6(5) . . ?
C21 C20 H20 119.7 . . ?
C16 C21 C20 119.6(5) . . ?
C16 C21 H21 120.2 . . ?
C20 C21 H21 120.2 . . ?
N6 C22 C23 120.5(4) . . ?
N6 C22 C27 116.1(4) . . ?
C23 C22 C27 123.3(4) . . ?
C22 C23 H23 120.7 . . ?
C24 C23 C22 118.6(4) . . ?
C24 C23 H23 120.7 . . ?
C23 C24 H24 119.8 . . ?
C25 C24 C23 120.4(5) . . ?
C25 C24 H24 119.8 . . ?
C24 C25 H25 120.7 . . ?
C24 C25 C26 118.6(5) . . ?
C26 C25 H25 120.7 . . ?
N6 C26 C25 120.6(4) . . ?
N6 C26 C35 116.1(4) . . ?
C25 C26 C35 123.2(4) . . ?
N7 C27 C22 115.7(4) . . ?
N7 C27 C28 123.7(4) . . ?
C22 C27 C28 120.6(4) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N8 C29 C30 118.3(4) . . ?
N8 C29 C34 121.9(4) . . ?
C30 C29 C34 119.8(5) . . ?
C29 C30 H30 120.3 . . ?
C31 C30 C29 119.4(5) . . ?
C31 C30 H30 120.3 . . ?
C30 C31 H31 119.5 . . ?
C30 C31 C32 121.0(5) . . ?
C32 C31 H31 119.5 . . ?
C31 C32 H32 120.1 . . ?
C33 C32 C31 119.9(5) . . ?
C33 C32 H32 120.1 . . ?
C32 C33 H33 119.9 . . ?
C32 C33 C34 120.2(5) . . ?
C34 C33 H33 119.9 . . ?
C29 C34 H34 120.2 . . ?
C33 C34 C29 119.6(5) . . ?
C33 C34 H34 120.2 . . ?
N9 C35 C26 116.3(4) . . ?
N9 C35 C36 123.0(4) . . ?
C26 C35 C36 120.8(4) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C38 C37 N10 118.4(4) . . ?
C38 C37 C42 120.3(4) . . ?
C42 C37 N10 121.3(4) . . ?
C37 C38 H38 120.4 . . ?
C39 C38 C37 119.1(5) . . ?
C39 C38 H38 120.4 . . ?
C38 C39 H39 119.5 . . ?
C40 C39 C38 121.0(5) . . ?
C40 C39 H39 119.5 . . ?
C39 C40 H40 120.3 . . ?
C41 C40 C39 119.3(5) . . ?
C41 C40 H40 120.3 . . ?
C40 C41 H41 119.6 . . ?
C40 C41 C42 120.9(5) . . ?
C42 C41 H41 119.6 . . ?
C37 C42 H42 120.4 . . ?
C41 C42 C37 119.2(5) . . ?
C41 C42 H42 120.4 . . ?
N21 Zn3 N22 76.54(16) . . ?
N21 Zn3 N24 74.83(16) . . ?
N21 Zn3 N27 108.43(16) . . ?
N21 Zn3 N29 100.53(16) . . ?
N22 Zn3 N24 151.26(15) . . ?
N22 Zn3 N27 79.72(15) . . ?
N22 Zn3 N29 108.03(14) . . ?
N26 Zn3 N21 174.3(2) . . ?
N26 Zn3 N22 108.06(16) . . ?
N26 Zn3 N24 100.68(16) . . ?
N26 Zn3 N27 76.10(17) . . ?
N26 Zn3 N29 74.98(17) . . ?
N27 Zn3 N24 107.11(13) . . ?
N27 Zn3 N29 151.04(15) . . ?
N29 Zn3 N24 79.79(15) . . ?
C85 N21 Zn3 118.4(4) . . ?
C89 N21 Zn3 119.6(3) . . ?
C89 N21 C85 121.9(4) . . ?
N23 N22 Zn3 127.0(3) . . ?
C90 N22 Zn3 111.9(3) . . ?
C90 N22 N23 118.1(4) . . ?
N22 N23 H23A 119.9 . . ?
N22 N23 C92 120.1(4) . . ?
C92 N23 H23A 119.9 . . ?
N25 N24 Zn3 126.0(3) . . ?
C98 N24 Zn3 109.9(3) . . ?
C98 N24 N25 118.0(4) . . ?
N24 N25 H25A 119.9 . . ?
N24 N25 C100 120.3(4) . . ?
C100 N25 H25A 119.9 . . ?
C106 N26 Zn3 118.8(4) . . ?
C110 N26 Zn3 119.3(4) . . ?
C110 N26 C106 121.9(4) . . ?
N28 N27 Zn3 126.3(3) . . ?
C111 N27 Zn3 111.8(3) . . ?
C111 N27 N28 117.9(4) . . ?
N27 N28 H28 119.7 . . ?
N27 N28 C113 120.6(4) . . ?
C113 N28 H28 119.7 . . ?
N30 N29 Zn3 125.8(3) . . ?
C120 N29 Zn3 110.8(3) . . ?
C120 N29 N30 117.5(5) . . ?
N29 N30 H30A 120.0 . . ?
N29 N30 C121 120.1(4) . . ?
C121 N30 H30A 120.0 . . ?
N21 C85 C86 119.7(6) . . ?
N21 C85 C90 115.9(4) . . ?
C86 C85 C90 124.4(5) . . ?
C85 C86 H86 120.8 . . ?
C87 C86 C85 118.4(6) . . ?
C87 C86 H86 120.8 . . ?
C86 C87 H87 119.6 . . ?
C88 C87 C86 120.9(5) . . ?
C88 C87 H87 119.6 . . ?
C87 C88 H88 120.5 . . ?
C87 C88 C89 118.9(6) . . ?
C89 C88 H88 120.5 . . ?
N21 C89 C88 120.2(5) . . ?
N21 C89 C98 117.1(4) . . ?
C88 C89 C98 122.6(5) . . ?
N22 C90 C85 115.8(5) . . ?
N22 C90 C91 123.3(5) . . ?
C85 C90 C91 120.9(5) . . ?
C90 C91 H91A 109.5 . . ?
C90 C91 H91B 109.5 . . ?
C90 C91 H91C 109.5 . . ?
H91A C91 H91B 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
C93 C92 N23 118.1(5) . . ?
C97 C92 N23 121.8(5) . . ?
C97 C92 C93 120.0(5) . . ?
C92 C93 H93 120.2 . . ?
C94 C93 C92 119.7(5) . . ?
C94 C93 H93 120.2 . . ?
C93 C94 H94 119.7 . . ?
C93 C94 C95 120.7(5) . . ?
C95 C94 H94 119.7 . . ?
C94 C95 H95 120.5 . . ?
C96 C95 C94 118.9(5) . . ?
C96 C95 H95 120.5 . . ?
C95 C96 H96 119.5 . . ?
C95 C96 C97 121.1(5) . . ?
C97 C96 H96 119.5 . . ?
C92 C97 C96 119.6(5) . . ?
C92 C97 H97 120.2 . . ?
C96 C97 H97 120.2 . . ?
N24 C98 C89 114.8(5) . . ?
N24 C98 C99 122.5(5) . . ?
C89 C98 C99 122.7(5) . . ?
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 . . ?
C101 C100 N25 121.8(5) . . ?
C105 C100 N25 118.0(5) . . ?
C105 C100 C101 120.2(5) . . ?
C100 C101 H101 120.4 . . ?
C102 C101 C100 119.1(5) . . ?
C102 C101 H101 120.4 . . ?
C101 C102 H102 119.7 . . ?
C101 C102 C103 120.6(5) . . ?
C103 C102 H102 119.7 . . ?
C102 C103 H103 120.2 . . ?
C102 C103 C104 119.6(5) . . ?
C104 C103 H103 120.2 . . ?
C103 C104 H104 119.9 . . ?
C105 C104 C103 120.2(5) . . ?
C105 C104 H104 119.9 . . ?
C100 C105 H105 119.9 . . ?
C104 C105 C100 120.2(5) . . ?
C104 C105 H105 119.9 . . ?
N26 C106 C107 119.7(6) . . ?
N26 C106 C111 115.9(4) . . ?
C107 C106 C111 124.4(5) . . ?
C106 C107 H107 120.3 . . ?
C106 C107 C108 119.4(6) . . ?
C108 C107 H107 120.3 . . ?
C107 C108 H108 119.9 . . ?
C109 C108 C107 120.3(5) . . ?
C109 C108 H108 119.9 . . ?
C108 C109 H109 120.9 . . ?
C108 C109 C110 118.2(6) . . ?
C110 C109 H109 120.9 . . ?
N26 C110 C109 120.5(6) . . ?
N26 C110 C120 117.0(4) . . ?
C109 C110 C120 122.4(5) . . ?
N27 C111 C106 115.3(5) . . ?
N27 C111 C112 122.9(5) . . ?
C106 C111 C112 121.7(5) . . ?
C111 C112 H11A 109.5 . . ?
C111 C112 H11B 109.5 . . ?
C111 C112 H11C 109.5 . . ?
H11A C112 H11B 109.5 . . ?
H11A C112 H11C 109.5 . . ?
H11B C112 H11C 109.5 . . ?
N28 C113 C114 118.7(4) . . ?
C118 C113 N28 122.2(5) . . ?
C118 C113 C114 118.9(5) . . ?
C113 C114 H114 120.0 . . ?
C115 C114 C113 120.1(5) . . ?
C115 C114 H114 120.0 . . ?
C114 C115 H115 119.7 . . ?
C114 C115 C116 120.6(5) . . ?
C116 C115 H115 119.7 . . ?
C115 C116 H116 120.2 . . ?
C115 C116 C117 119.6(5) . . ?
C117 C116 H116 120.2 . . ?
C116 C117 H117 119.9 . . ?
C118 C117 C116 120.2(5) . . ?
C118 C117 H117 119.9 . . ?
C113 C118 H118 119.7 . . ?
C117 C118 C113 120.6(5) . . ?
C117 C118 H118 119.7 . . ?
H11D C119 H11E 109.5 . . ?
H11D C119 H11F 109.5 . . ?
H11E C119 H11F 109.5 . . ?
C120 C119 H11D 109.5 . . ?
C120 C119 H11E 109.5 . . ?
C120 C119 H11F 109.5 . . ?
N29 C120 C110 114.4(5) . . ?
N29 C120 C119 122.7(5) . . ?
C110 C120 C119 122.8(5) . . ?
C122 C121 N30 122.1(5) . . ?
C122 C121 C126 120.9(5) . . ?
C126 C121 N30 116.9(5) . . ?
C121 C122 H122 120.3 . . ?
C121 C122 C123 119.4(5) . . ?
C123 C122 H122 120.3 . . ?
C122 C123 H123 120.0 . . ?
C124 C123 C122 120.0(5) . . ?
C124 C123 H123 120.0 . . ?
C123 C124 H124 119.9 . . ?
C123 C124 C125 120.2(5) . . ?
C125 C124 H124 119.9 . . ?
C124 C125 H125 119.5 . . ?
C124 C125 C126 121.1(5) . . ?
C126 C125 H125 119.5 . . ?
C121 C126 H126 120.8 . . ?
C125 C126 C121 118.3(5) . . ?
C125 C126 H126 120.8 . . ?
N11 Zn2 N12 75.98(15) . . ?
N11 Zn2 N14 75.37(16) . . ?
N11 Zn2 N16 178.12(17) . . ?
N11 Zn2 N17 103.61(14) . . ?
N11 Zn2 N19 105.24(15) . . ?
N12 Zn2 N14 151.34(14) . . ?
N12 Zn2 N17 78.28(13) . . ?
N16 Zn2 N12 102.85(15) . . ?
N16 Zn2 N14 105.77(15) . . ?
N16 Zn2 N17 74.65(14) . . ?
N16 Zn2 N19 76.52(15) . . ?
N17 Zn2 N14 107.88(12) . . ?
N19 Zn2 N12 110.43(13) . . ?
N19 Zn2 N14 78.07(13) . . ?
N19 Zn2 N17 151.10(14) . . ?
C43 N11 Zn2 118.8(3) . . ?
C43 N11 C47 122.0(4) . . ?
C47 N11 Zn2 119.2(3) . . ?
N13 N12 Zn2 127.3(3) . . ?
C48 N12 Zn2 109.7(3) . . ?
C48 N12 N13 117.9(4) . . ?
N12 N13 H13A 119.7 . . ?
N12 N13 C50 120.6(4) . . ?
C50 N13 H13A 119.7 . . ?
N15 N14 Zn2 128.4(3) . . ?
C56 N14 Zn2 107.9(3) . . ?
C56 N14 N15 117.8(4) . . ?
N14 N15 H15 119.5 . . ?
N14 N15 C58 121.0(4) . . ?
C58 N15 H15 119.5 . . ?
C64 N16 Zn2 119.9(3) . . ?
C68 N16 Zn2 118.3(3) . . ?
C68 N16 C64 121.8(4) . . ?
N18 N17 Zn2 128.3(3) . . ?
C69 N17 Zn2 108.2(3) . . ?
C69 N17 N18 117.2(4) . . ?
N17 N18 H18A 119.6 . . ?
N17 N18 C71 120.8(4) . . ?
C71 N18 H18A 119.6 . . ?
N20 N19 Zn2 126.2(3) . . ?
C77 N19 Zn2 108.9(3) . . ?
C77 N19 N20 118.5(4) . . ?
N19 N20 H20A 119.6 . . ?
N19 N20 C79 120.8(4) . . ?
C79 N20 H20A 119.6 . . ?
N11 C43 C44 120.8(5) . . ?
N11 C43 C48 116.7(4) . . ?
C44 C43 C48 122.5(5) . . ?
C43 C44 H44 121.2 . . ?
C43 C44 C45 117.7(5) . . ?
C45 C44 H44 121.2 . . ?
C44 C45 H45 119.5 . . ?
C46 C45 C44 121.1(5) . . ?
C46 C45 H45 119.5 . . ?
C45 C46 H46 120.7 . . ?
C45 C46 C47 118.7(5) . . ?
C47 C46 H46 120.7 . . ?
N11 C47 C46 119.8(5) . . ?
N11 C47 C56 117.4(4) . . ?
C46 C47 C56 122.8(4) . . ?
N12 C48 C43 115.5(4) . . ?
N12 C48 C49 122.8(5) . . ?
C43 C48 C49 121.7(4) . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
N13 C50 C55 121.4(4) . . ?
C51 C50 N13 119.7(5) . . ?
C51 C50 C55 118.9(5) . . ?
C50 C51 H51 119.6 . . ?
C50 C51 C52 120.8(5) . . ?
C52 C51 H51 119.6 . . ?
C51 C52 H52 120.0 . . ?
C51 C52 C53 120.1(5) . . ?
C53 C52 H52 120.0 . . ?
C52 C53 H53 120.2 . . ?
C54 C53 C52 119.6(5) . . ?
C54 C53 H53 120.2 . . ?
C53 C54 H54 119.6 . . ?
C53 C54 C55 120.8(5) . . ?
C55 C54 H54 119.6 . . ?
C50 C55 H55 120.1 . . ?
C54 C55 C50 119.8(5) . . ?
C54 C55 H55 120.1 . . ?
N14 C56 C47 115.8(4) . . ?
N14 C56 C57 122.9(5) . . ?
C47 C56 C57 121.3(5) . . ?
C56 C57 H57A 109.5 . . ?
C56 C57 H57B 109.5 . . ?
C56 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
N15 C58 C59 122.1(5) . . ?
N15 C58 C63 119.1(5) . . ?
C59 C58 C63 118.7(5) . . ?
C58 C59 H59 120.0 . . ?
C60 C59 C58 120.0(5) . . ?
C60 C59 H59 120.0 . . ?
C59 C60 H60 119.7 . . ?
C61 C60 C59 120.6(5) . . ?
C61 C60 H60 119.7 . . ?
C60 C61 H61 120.2 . . ?
C62 C61 C60 119.5(5) . . ?
C62 C61 H61 120.2 . . ?
C61 C62 H62 119.2 . . ?
C61 C62 C63 121.6(5) . . ?
C63 C62 H62 119.2 . . ?
C58 C63 H63 120.4 . . ?
C62 C63 C58 119.2(5) . . ?
C62 C63 H63 120.4 . . ?
N16 C64 C65 119.8(4) . . ?
N16 C64 C69 116.8(4) . . ?
C65 C64 C69 123.4(4) . . ?
C64 C65 H65 120.4 . . ?
C64 C65 C66 119.3(5) . . ?
C66 C65 H65 120.4 . . ?
C65 C66 H66 120.3 . . ?
C67 C66 C65 119.4(5) . . ?
C67 C66 H66 120.3 . . ?
C66 C67 H67 120.2 . . ?
C68 C67 C66 119.7(5) . . ?
C68 C67 H67 120.2 . . ?
N16 C68 C67 120.0(4) . . ?
N16 C68 C77 116.2(4) . . ?
C67 C68 C77 123.7(4) . . ?
N17 C69 C64 115.8(4) . . ?
N17 C69 C70 123.3(4) . . ?
C64 C69 C70 121.0(4) . . ?
C69 C70 H70A 109.5 . . ?
C69 C70 H70B 109.5 . . ?
C69 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C72 C71 N18 118.2(4) . . ?
C72 C71 C76 120.4(4) . . ?
C76 C71 N18 121.3(4) . . ?
C71 C72 H72 120.1 . . ?
C73 C72 C71 119.8(5) . . ?
C73 C72 H72 120.1 . . ?
C72 C73 H73 119.6 . . ?
C72 C73 C74 120.8(5) . . ?
C74 C73 H73 119.6 . . ?
C73 C74 H74 120.6 . . ?
C75 C74 C73 118.8(5) . . ?
C75 C74 H74 120.6 . . ?
C74 C75 H75 119.4 . . ?
C76 C75 C74 121.2(5) . . ?
C76 C75 H75 119.4 . . ?
C71 C76 H76 120.5 . . ?
C75 C76 C71 119.0(5) . . ?
C75 C76 H76 120.5 . . ?
N19 C77 C68 115.9(4) . . ?
N19 C77 C78 123.3(4) . . ?
C68 C77 C78 120.8(4) . . ?
C77 C78 H78A 109.5 . . ?
C77 C78 H78B 109.5 . . ?
C77 C78 H78C 109.5 . . ?
H78A C78 H78B 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
N20 C79 C84 118.4(4) . . ?
C80 C79 N20 122.4(4) . . ?
C80 C79 C84 119.2(5) . . ?
C79 C80 H80 120.0 . . ?
C81 C80 C79 120.1(5) . . ?
C81 C80 H80 120.0 . . ?
C80 C81 H81 119.9 . . ?
C82 C81 C80 120.2(5) . . ?
C82 C81 H81 119.9 . . ?
C81 C82 H82 120.1 . . ?
C81 C82 C83 119.8(5) . . ?
C83 C82 H82 120.1 . . ?
C82 C83 H83 119.9 . . ?
C84 C83 C82 120.1(5) . . ?
C84 C83 H83 119.9 . . ?
C79 C84 H84 119.7 . . ?
C83 C84 C79 120.5(5) . . ?
C83 C84 H84 119.7 . . ?
O21 Cl6 O23 94.2(4) . . ?
O21 Cl6 O26 95.2(4) . . ?
O22 Cl6 O21 113.1(3) . . ?
O22 Cl6 O23 96.9(4) . . ?
O22 Cl6 O26 99.3(4) . . ?
O24 Cl6 O21 115.0(5) . . ?
O24 Cl6 O22 126.1(5) . . ?
O25 Cl6 O21 130.2(6) . . ?
O25 Cl6 O22 112.7(5) . . ?
O6 Cl2 O5 108.9(3) . . ?
O6 Cl2 O7 108.8(3) . . ?
O6 Cl2 O8 109.3(3) . . ?
O7 Cl2 O5 109.6(3) . . ?
O8 Cl2 O5 110.3(3) . . ?
O8 Cl2 O7 109.8(3) . . ?
O13 Cl4 O14 110.3(3) . . ?
O13 Cl4 O15 110.1(3) . . ?
O13 Cl4 O16 108.7(3) . . ?
O14 Cl4 O15 109.7(3) . . ?
O14 Cl4 O16 109.1(3) . . ?
O15 Cl4 O16 109.0(2) . . ?
O17 Cl5 O19 108.6(3) . . ?
O18 Cl5 O17 109.5(3) . . ?
O18 Cl5 O19 109.0(3) . . ?
O18 Cl5 O20 109.6(3) . . ?
O20 Cl5 O17 109.7(3) . . ?
O20 Cl5 O19 110.5(3) . . ?
O9 Cl3 O12 108.5(2) . . ?
O10 Cl3 O9 110.5(2) . . ?
O10 Cl3 O11 110.1(3) . . ?
O10 Cl3 O12 109.3(3) . . ?
O11 Cl3 O9 109.5(3) . . ?
O11 Cl3 O12 108.9(3) . . ?
O1 Cl1 O4 109.8(3) . . ?
O2 Cl1 O1 109.1(4) . . ?
O2 Cl1 O3 109.0(3) . . ?
O2 Cl1 O4 111.3(3) . . ?
O3 Cl1 O1 110.0(3) . . ?
O3 Cl1 O4 107.7(3) . . ?
H27A O27 H27B 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 N1 1.987(4) . ?
Zn1 N2 2.336(4) . ?
Zn1 N4 2.323(4) . ?
Zn1 N6 1.995(4) . ?
Zn1 N7 2.326(4) . ?
Zn1 N9 2.330(4) . ?
N1 C1 1.348(6) . ?
N1 C5 1.335(6) . ?
C1 C2 1.389(6) . ?
C1 C6 1.479(6) . ?
N2 N3 1.361(5) . ?
N2 C6 1.294(6) . ?
C2 H2 0.9300 . ?
C2 C3 1.374(7) . ?
N3 H3 0.8600 . ?
N3 C8 1.400(6) . ?
C3 H3A 0.9300 . ?
C3 C4 1.390(7) . ?
N4 N5 1.361(5) . ?
N4 C14 1.294(6) . ?
C4 H4 0.9300 . ?
C4 C5 1.391(6) . ?
N5 H5 0.8600 . ?
N5 C16 1.392(6) . ?
C5 C14 1.488(6) . ?
N6 C22 1.337(6) . ?
N6 C26 1.351(6) . ?
C6 C7 1.497(6) . ?
N7 N8 1.356(6) . ?
N7 C27 1.288(6) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
N8 H8 0.8600 . ?
N8 C29 1.395(6) . ?
C8 C9 1.407(7) . ?
C8 C13 1.383(7) . ?
N9 N10 1.352(5) . ?
N9 C35 1.306(6) . ?
C9 H9 0.9300 . ?
C9 C10 1.380(8) . ?
N10 H10 0.8600 . ?
N10 C37 1.400(6) . ?
C10 H10A 0.9300 . ?
C10 C11 1.399(9) . ?
C11 H11 0.9300 . ?
C11 C12 1.388(7) . ?
C12 H12 0.9300 . ?
C12 C13 1.393(7) . ?
C13 H13 0.9300 . ?
C14 C15 1.497(6) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 C17 1.399(7) . ?
C16 C21 1.390(7) . ?
C17 H17 0.9300 . ?
C17 C18 1.382(7) . ?
C18 H18 0.9300 . ?
C18 C19 1.386(8) . ?
C19 H19 0.9300 . ?
C19 C20 1.378(9) . ?
C20 H20 0.9300 . ?
C20 C21 1.392(8) . ?
C21 H21 0.9300 . ?
C22 C23 1.396(7) . ?
C22 C27 1.472(6) . ?
C23 H23 0.9300 . ?
C23 C24 1.386(7) . ?
C24 H24 0.9300 . ?
C24 C25 1.385(7) . ?
C25 H25 0.9300 . ?
C25 C26 1.386(7) . ?
C26 C35 1.481(6) . ?
C27 C28 1.509(6) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 C30 1.397(7) . ?
C29 C34 1.401(7) . ?
C30 H30 0.9300 . ?
C30 C31 1.369(8) . ?
C31 H31 0.9300 . ?
C31 C32 1.397(9) . ?
C32 H32 0.9300 . ?
C32 C33 1.370(8) . ?
C33 H33 0.9300 . ?
C33 C34 1.393(7) . ?
C34 H34 0.9300 . ?
C35 C36 1.500(6) . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 C38 1.394(7) . ?
C37 C42 1.395(7) . ?
C38 H38 0.9300 . ?
C38 C39 1.391(8) . ?
C39 H39 0.9300 . ?
C39 C40 1.388(8) . ?
C40 H40 0.9300 . ?
C40 C41 1.379(8) . ?
C41 H41 0.9300 . ?
C41 C42 1.394(7) . ?
C42 H42 0.9300 . ?
Zn3 N21 2.009(4) . ?
Zn3 N22 2.246(4) . ?
Zn3 N24 2.324(4) . ?
Zn3 N26 2.004(4) . ?
Zn3 N27 2.251(4) . ?
Zn3 N29 2.304(4) . ?
N21 C85 1.352(7) . ?
N21 C89 1.337(7) . ?
N22 N23 1.345(6) . ?
N22 C90 1.307(7) . ?
N23 H23A 0.8600 . ?
N23 C92 1.411(7) . ?
N24 N25 1.355(6) . ?
N24 C98 1.306(7) . ?
N25 H25A 0.8600 . ?
N25 C100 1.408(6) . ?
N26 C106 1.348(7) . ?
N26 C110 1.344(7) . ?
N27 N28 1.355(6) . ?
N27 C111 1.303(7) . ?
N28 H28 0.8600 . ?
N28 C113 1.396(7) . ?
N29 N30 1.362(6) . ?
N29 C120 1.302(6) . ?
N30 H30A 0.8600 . ?
N30 C121 1.411(6) . ?
C85 C86 1.398(7) . ?
C85 C90 1.479(8) . ?
C86 H86 0.9300 . ?
C86 C87 1.392(9) . ?
C87 H87 0.9300 . ?
C87 C88 1.361(9) . ?
C88 H88 0.9300 . ?
C88 C89 1.399(7) . ?
C89 C98 1.464(8) . ?
C90 C91 1.492(8) . ?
C91 H91A 0.9600 . ?
C91 H91B 0.9600 . ?
C91 H91C 0.9600 . ?
C92 C93 1.394(8) . ?
C92 C97 1.387(7) . ?
C93 H93 0.9300 . ?
C93 C94 1.389(8) . ?
C94 H94 0.9300 . ?
C94 C95 1.392(8) . ?
C95 H95 0.9300 . ?
C95 C96 1.386(8) . ?
C96 H96 0.9300 . ?
C96 C97 1.388(7) . ?
C97 H97 0.9300 . ?
C98 C99 1.503(8) . ?
C99 H99A 0.9600 . ?
C99 H99B 0.9600 . ?
C99 H99C 0.9600 . ?
C100 C101 1.398(7) . ?
C100 C105 1.385(7) . ?
C101 H101 0.9300 . ?
C101 C102 1.385(7) . ?
C102 H102 0.9300 . ?
C102 C103 1.388(8) . ?
C103 H103 0.9300 . ?
C103 C104 1.392(8) . ?
C104 H104 0.9300 . ?
C104 C105 1.375(8) . ?
C105 H105 0.9300 . ?
C106 C107 1.390(7) . ?
C106 C111 1.477(8) . ?
C107 H107 0.9300 . ?
C107 C108 1.398(10) . ?
C108 H108 0.9300 . ?
C108 C109 1.377(10) . ?
C109 H109 0.9300 . ?
C109 C110 1.410(7) . ?
C110 C120 1.466(8) . ?
C111 C112 1.485(8) . ?
C112 H11A 0.9600 . ?
C112 H11B 0.9600 . ?
C112 H11C 0.9600 . ?
C113 C114 1.407(7) . ?
C113 C118 1.394(7) . ?
C114 H114 0.9300 . ?
C114 C115 1.384(8) . ?
C115 H115 0.9300 . ?
C115 C116 1.389(8) . ?
C116 H116 0.9300 . ?
C116 C117 1.392(7) . ?
C117 H117 0.9300 . ?
C117 C118 1.386(7) . ?
C118 H118 0.9300 . ?
C119 H11D 0.9600 . ?
C119 H11E 0.9600 . ?
C119 H11F 0.9600 . ?
C119 C120 1.496(8) . ?
C121 C122 1.387(7) . ?
C121 C126 1.397(8) . ?
C122 H122 0.9300 . ?
C122 C123 1.395(7) . ?
C123 H123 0.9300 . ?
C123 C124 1.376(8) . ?
C124 H124 0.9300 . ?
C124 C125 1.383(8) . ?
C125 H125 0.9300 . ?
C125 C126 1.387(8) . ?
C126 H126 0.9300 . ?
Zn2 N11 1.993(4) . ?
Zn2 N12 2.287(4) . ?
Zn2 N14 2.368(4) . ?
Zn2 N16 1.995(4) . ?
Zn2 N17 2.366(4) . ?
Zn2 N19 2.284(4) . ?
N11 C43 1.338(6) . ?
N11 C47 1.359(6) . ?
N12 N13 1.360(6) . ?
N12 C48 1.309(6) . ?
N13 H13A 0.8600 . ?
N13 C50 1.387(6) . ?
N14 N15 1.358(6) . ?
N14 C56 1.309(6) . ?
N15 H15 0.8600 . ?
N15 C58 1.391(7) . ?
N16 C64 1.349(6) . ?
N16 C68 1.343(6) . ?
N17 N18 1.353(5) . ?
N17 C69 1.302(6) . ?
N18 H18A 0.8600 . ?
N18 C71 1.401(6) . ?
N19 N20 1.353(6) . ?
N19 C77 1.299(6) . ?
N20 H20A 0.8600 . ?
N20 C79 1.395(6) . ?
C43 C44 1.386(7) . ?
C43 C48 1.469(7) . ?
C44 H44 0.9300 . ?
C44 C45 1.408(9) . ?
C45 H45 0.9300 . ?
C45 C46 1.372(9) . ?
C46 H46 0.9300 . ?
C46 C47 1.393(7) . ?
C47 C56 1.466(7) . ?
C48 C49 1.501(7) . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C50 C51 1.386(7) . ?
C50 C55 1.407(7) . ?
C51 H51 0.9300 . ?
C51 C52 1.388(8) . ?
C52 H52 0.9300 . ?
C52 C53 1.390(8) . ?
C53 H53 0.9300 . ?
C53 C54 1.379(8) . ?
C54 H54 0.9300 . ?
C54 C55 1.389(7) . ?
C55 H55 0.9300 . ?
C56 C57 1.499(7) . ?
C57 H57A 0.9600 . ?
C57 H57B 0.9600 . ?
C57 H57C 0.9600 . ?
C58 C59 1.392(7) . ?
C58 C63 1.411(7) . ?
C59 H59 0.9300 . ?
C59 C60 1.391(7) . ?
C60 H60 0.9300 . ?
C60 C61 1.372(7) . ?
C61 H61 0.9300 . ?
C61 C62 1.369(9) . ?
C62 H62 0.9300 . ?
C62 C63 1.382(9) . ?
C63 H63 0.9300 . ?
C64 C65 1.388(6) . ?
C64 C69 1.472(6) . ?
C65 H65 0.9300 . ?
C65 C66 1.389(8) . ?
C66 H66 0.9300 . ?
C66 C67 1.382(8) . ?
C67 H67 0.9300 . ?
C67 C68 1.382(7) . ?
C68 C77 1.475(6) . ?
C69 C70 1.497(6) . ?
C70 H70A 0.9600 . ?
C70 H70B 0.9600 . ?
C70 H70C 0.9600 . ?
C71 C72 1.395(7) . ?
C71 C76 1.396(7) . ?
C72 H72 0.9300 . ?
C72 C73 1.380(7) . ?
C73 H73 0.9300 . ?
C73 C74 1.400(8) . ?
C74 H74 0.9300 . ?
C74 C75 1.392(8) . ?
C75 H75 0.9300 . ?
C75 C76 1.390(7) . ?
C76 H76 0.9300 . ?
C77 C78 1.500(6) . ?
C78 H78A 0.9600 . ?
C78 H78B 0.9600 . ?
C78 H78C 0.9600 . ?
C79 C80 1.388(7) . ?
C79 C84 1.401(7) . ?
C80 H80 0.9300 . ?
C80 C81 1.387(7) . ?
C81 H81 0.9300 . ?
C81 C82 1.380(9) . ?
C82 H82 0.9300 . ?
C82 C83 1.396(9) . ?
C83 H83 0.9300 . ?
C83 C84 1.365(8) . ?
C84 H84 0.9300 . ?
Cl6 O21 1.411(5) . ?
Cl6 O22 1.398(4) . ?
Cl6 O23 1.513(5) . ?
Cl6 O24 1.390(5) . ?
Cl6 O25 1.393(5) . ?
Cl6 O26 1.515(5) . ?
Cl2 O5 1.441(4) . ?
Cl2 O6 1.429(5) . ?
Cl2 O7 1.439(4) . ?
Cl2 O8 1.430(5) . ?
Cl4 O13 1.417(4) . ?
Cl4 O14 1.432(4) . ?
Cl4 O15 1.439(4) . ?
Cl4 O16 1.450(4) . ?
Cl5 O17 1.434(4) . ?
Cl5 O18 1.430(4) . ?
Cl5 O19 1.448(4) . ?
Cl5 O20 1.432(4) . ?
Cl3 O9 1.441(4) . ?
Cl3 O10 1.423(4) . ?
Cl3 O11 1.431(4) . ?
Cl3 O12 1.454(4) . ?
Cl1 O1 1.436(5) . ?
Cl1 O2 1.410(5) . ?
Cl1 O3 1.413(4) . ?
Cl1 O4 1.461(5) . ?
O27 H27A 0.8498 . ?
O27 H27B 0.8496 . ?
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 N1 C1 C2 179.5(3) . . . . ?
Zn1 N1 C1 C6 2.8(5) . . . . ?
Zn1 N1 C5 C4 -176.0(3) . . . . ?
Zn1 N1 C5 C14 4.5(5) . . . . ?
Zn1 N2 N3 C8 37.7(6) . . . . ?
Zn1 N2 C6 C1 -20.3(4) . . . . ?
Zn1 N2 C6 C7 159.8(3) . . . . ?
Zn1 N4 N5 C16 47.0(5) . . . . ?
Zn1 N4 C14 C5 -19.6(4) . . . . ?
Zn1 N4 C14 C15 161.1(3) . . . . ?
Zn1 N6 C22 C23 174.0(3) . . . . ?
Zn1 N6 C22 C27 -2.9(5) . . . . ?
Zn1 N6 C26 C25 -172.7(3) . . . . ?
Zn1 N6 C26 C35 7.5(5) . . . . ?
Zn1 N7 N8 C29 49.8(5) . . . . ?
Zn1 N7 C27 C22 -25.5(4) . . . . ?
Zn1 N7 C27 C28 153.8(3) . . . . ?
Zn1 N9 N10 C37 31.8(6) . . . . ?
Zn1 N9 C35 C26 -18.9(4) . . . . ?
Zn1 N9 C35 C36 160.7(3) . . . . ?
N1 C1 C2 C3 -4.2(7) . . . . ?
N1 C1 C6 N2 13.9(6) . . . . ?
N1 C1 C6 C7 -166.3(4) . . . . ?
N1 C5 C14 N4 12.2(6) . . . . ?
N1 C5 C14 C15 -168.4(4) . . . . ?
C1 N1 C5 C4 2.4(6) . . . . ?
C1 N1 C5 C14 -177.0(4) . . . . ?
C1 C2 C3 C4 3.9(8) . . . . ?
N2 N3 C8 C9 -164.7(4) . . . . ?
N2 N3 C8 C13 18.0(6) . . . . ?
C2 C1 C6 N2 -162.7(4) . . . . ?
C2 C1 C6 C7 17.1(6) . . . . ?
C2 C3 C4 C5 -0.5(8) . . . . ?
N3 N2 C6 C1 -178.1(4) . . . . ?
N3 N2 C6 C7 2.0(6) . . . . ?
N3 C8 C9 C10 179.6(4) . . . . ?
N3 C8 C13 C12 -176.9(4) . . . . ?
C3 C4 C5 N1 -2.7(7) . . . . ?
C3 C4 C5 C14 176.8(4) . . . . ?
N4 N5 C16 C17 26.4(6) . . . . ?
N4 N5 C16 C21 -154.2(4) . . . . ?
C4 C5 C14 N4 -167.2(4) . . . . ?
C4 C5 C14 C15 12.1(6) . . . . ?
N5 N4 C14 C5 -175.1(4) . . . . ?
N5 N4 C14 C15 5.6(6) . . . . ?
N5 C16 C17 C18 -179.0(4) . . . . ?
N5 C16 C21 C20 -179.9(4) . . . . ?
C5 N1 C1 C2 1.1(6) . . . . ?
C5 N1 C1 C6 -175.6(4) . . . . ?
N6 C22 C23 C24 -0.6(7) . . . . ?
N6 C22 C27 N7 21.4(6) . . . . ?
N6 C22 C27 C28 -158.0(4) . . . . ?
N6 C26 C35 N9 9.9(5) . . . . ?
N6 C26 C35 C36 -169.7(4) . . . . ?
C6 C1 C2 C3 172.3(4) . . . . ?
C6 N2 N3 C8 -169.5(4) . . . . ?
N7 N8 C29 C30 -159.5(4) . . . . ?
N7 N8 C29 C34 20.8(6) . . . . ?
N8 N7 C27 C22 -176.3(4) . . . . ?
N8 N7 C27 C28 3.1(6) . . . . ?
N8 C29 C30 C31 178.7(5) . . . . ?
N8 C29 C34 C33 -176.9(4) . . . . ?
C8 C9 C10 C11 -1.6(8) . . . . ?
N9 N10 C37 C38 -150.6(4) . . . . ?
N9 N10 C37 C42 30.9(6) . . . . ?
C9 C8 C13 C12 5.8(7) . . . . ?
C9 C10 C11 C12 3.3(8) . . . . ?
N10 N9 C35 C26 -176.7(4) . . . . ?
N10 N9 C35 C36 2.9(6) . . . . ?
N10 C37 C38 C39 179.0(4) . . . . ?
N10 C37 C42 C41 -177.2(4) . . . . ?
C10 C11 C12 C13 -0.5(7) . . . . ?
C11 C12 C13 C8 -4.1(7) . . . . ?
C13 C8 C9 C10 -3.0(7) . . . . ?
C14 N4 N5 C16 -162.5(4) . . . . ?
C16 C17 C18 C19 -2.1(7) . . . . ?
C17 C16 C21 C20 -0.5(7) . . . . ?
C17 C18 C19 C20 1.5(8) . . . . ?
C18 C19 C20 C21 -0.4(8) . . . . ?
C19 C20 C21 C16 -0.1(8) . . . . ?
C21 C16 C17 C18 1.6(7) . . . . ?
C22 N6 C26 C25 2.8(6) . . . . ?
C22 N6 C26 C35 -176.9(4) . . . . ?
C22 C23 C24 C25 1.4(7) . . . . ?
C23 C22 C27 N7 -155.4(4) . . . . ?
C23 C22 C27 C28 25.2(6) . . . . ?
C23 C24 C25 C26 -0.3(8) . . . . ?
C24 C25 C26 N6 -1.9(7) . . . . ?
C24 C25 C26 C35 177.8(4) . . . . ?
C25 C26 C35 N9 -169.8(4) . . . . ?
C25 C26 C35 C36 10.6(6) . . . . ?
C26 N6 C22 C23 -1.6(6) . . . . ?
C26 N6 C22 C27 -178.4(4) . . . . ?
C27 N7 N8 C29 -164.9(4) . . . . ?
C27 C22 C23 C24 176.1(4) . . . . ?
C29 C30 C31 C32 -1.4(8) . . . . ?
C30 C29 C34 C33 3.5(7) . . . . ?
C30 C31 C32 C33 2.6(9) . . . . ?
C31 C32 C33 C34 -0.8(8) . . . . ?
C32 C33 C34 C29 -2.2(7) . . . . ?
C34 C29 C30 C31 -1.7(7) . . . . ?
C35 N9 N10 C37 -175.7(4) . . . . ?
C37 C38 C39 C40 -0.3(8) . . . . ?
C38 C37 C42 C41 4.3(7) . . . . ?
C38 C39 C40 C41 1.2(8) . . . . ?
C39 C40 C41 C42 0.7(7) . . . . ?
C40 C41 C42 C37 -3.4(7) . . . . ?
C42 C37 C38 C39 -2.5(7) . . . . ?
Zn3 N21 C85 C86 174.6(4) . . . . ?
Zn3 N21 C85 C90 -5.7(5) . . . . ?
Zn3 N21 C89 C88 -175.2(3) . . . . ?
Zn3 N21 C89 C98 1.7(6) . . . . ?
Zn3 N22 N23 C92 -36.1(6) . . . . ?
Zn3 N22 C90 C85 11.1(5) . . . . ?
Zn3 N22 C90 C91 -168.7(4) . . . . ?
Zn3 N24 N25 C100 -52.0(5) . . . . ?
Zn3 N24 C98 C89 21.0(5) . . . . ?
Zn3 N24 C98 C99 -157.7(4) . . . . ?
Zn3 N26 C106 C107 177.2(3) . . . . ?
Zn3 N26 C106 C111 -3.4(5) . . . . ?
Zn3 N26 C110 C109 -178.0(4) . . . . ?
Zn3 N26 C110 C120 -0.4(5) . . . . ?
Zn3 N27 N28 C113 -38.4(6) . . . . ?
Zn3 N27 C111 C106 15.0(5) . . . . ?
Zn3 N27 C111 C112 -165.4(4) . . . . ?
Zn3 N29 N30 C121 -53.2(5) . . . . ?
Zn3 N29 C120 C110 20.1(5) . . . . ?
Zn3 N29 C120 C119 -159.4(4) . . . . ?
N21 C85 C86 C87 0.2(7) . . . . ?
N21 C85 C90 N22 -4.5(6) . . . . ?
N21 C85 C90 C91 175.3(5) . . . . ?
N21 C89 C98 N24 -16.8(6) . . . . ?
N21 C89 C98 C99 161.9(5) . . . . ?
N22 N23 C92 C93 147.4(4) . . . . ?
N22 N23 C92 C97 -37.3(7) . . . . ?
N23 N22 C90 C85 172.9(4) . . . . ?
N23 N22 C90 C91 -6.9(7) . . . . ?
N23 C92 C93 C94 175.3(4) . . . . ?
N23 C92 C97 C96 -176.4(4) . . . . ?
N24 N25 C100 C101 -14.9(6) . . . . ?
N24 N25 C100 C105 167.7(4) . . . . ?
N25 N24 C98 C89 175.4(4) . . . . ?
N25 N24 C98 C99 -3.4(7) . . . . ?
N25 C100 C101 C102 -179.4(4) . . . . ?
N25 C100 C105 C104 178.9(4) . . . . ?
N26 C106 C107 C108 0.2(7) . . . . ?
N26 C106 C111 N27 -8.8(6) . . . . ?
N26 C106 C111 C112 171.5(4) . . . . ?
N26 C110 C120 N29 -14.7(6) . . . . ?
N26 C110 C120 C119 164.8(5) . . . . ?
N27 N28 C113 C114 150.2(4) . . . . ?
N27 N28 C113 C118 -34.8(6) . . . . ?
N28 N27 C111 C106 174.1(4) . . . . ?
N28 N27 C111 C112 -6.2(6) . . . . ?
N28 C113 C114 C115 175.2(4) . . . . ?
N28 C113 C118 C117 -176.6(4) . . . . ?
N29 N30 C121 C122 -13.7(7) . . . . ?
N29 N30 C121 C126 169.0(4) . . . . ?
N30 N29 C120 C110 174.9(4) . . . . ?
N30 N29 C120 C119 -4.6(7) . . . . ?
N30 C121 C122 C123 -178.9(4) . . . . ?
N30 C121 C126 C125 177.5(5) . . . . ?
C85 N21 C89 C88 0.6(7) . . . . ?
C85 N21 C89 C98 177.5(4) . . . . ?
C85 C86 C87 C88 1.4(8) . . . . ?
C86 C85 C90 N22 175.1(5) . . . . ?
C86 C85 C90 C91 -5.1(8) . . . . ?
C86 C87 C88 C89 -2.0(8) . . . . ?
C87 C88 C89 N21 1.0(7) . . . . ?
C87 C88 C89 C98 -175.7(5) . . . . ?
C88 C89 C98 N24 160.0(5) . . . . ?
C88 C89 C98 C99 -21.4(7) . . . . ?
C89 N21 C85 C86 -1.2(7) . . . . ?
C89 N21 C85 C90 178.4(4) . . . . ?
C90 N22 N23 C92 165.1(4) . . . . ?
C90 C85 C86 C87 -179.4(5) . . . . ?
C92 C93 C94 C95 1.3(7) . . . . ?
C93 C92 C97 C96 -1.1(7) . . . . ?
C93 C94 C95 C96 -1.1(8) . . . . ?
C94 C95 C96 C97 -0.2(7) . . . . ?
C95 C96 C97 C92 1.3(7) . . . . ?
C97 C92 C93 C94 -0.2(7) . . . . ?
C98 N24 N25 C100 158.2(4) . . . . ?
C100 C101 C102 C103 0.9(7) . . . . ?
C101 C100 C105 C104 1.4(7) . . . . ?
C101 C102 C103 C104 0.9(8) . . . . ?
C102 C103 C104 C105 -1.6(8) . . . . ?
C103 C104 C105 C100 0.4(8) . . . . ?
C105 C100 C101 C102 -2.0(7) . . . . ?
C106 N26 C110 C109 0.4(7) . . . . ?
C106 N26 C110 C120 177.9(4) . . . . ?
C106 C107 C108 C109 1.4(8) . . . . ?
C107 C106 C111 N27 170.5(4) . . . . ?
C107 C106 C111 C112 -9.2(7) . . . . ?
C107 C108 C109 C110 -2.1(8) . . . . ?
C108 C109 C110 N26 1.2(7) . . . . ?
C108 C109 C110 C120 -176.2(5) . . . . ?
C109 C110 C120 N29 162.7(5) . . . . ?
C109 C110 C120 C119 -17.8(7) . . . . ?
C110 N26 C106 C107 -1.1(7) . . . . ?
C110 N26 C106 C111 178.3(4) . . . . ?
C111 N27 N28 C113 165.9(4) . . . . ?
C111 C106 C107 C108 -179.1(5) . . . . ?
C113 C114 C115 C116 1.0(8) . . . . ?
C114 C113 C118 C117 -1.5(7) . . . . ?
C114 C115 C116 C117 -0.3(8) . . . . ?
C115 C116 C117 C118 -1.3(7) . . . . ?
C116 C117 C118 C113 2.2(7) . . . . ?
C118 C113 C114 C115 -0.1(7) . . . . ?
C120 N29 N30 C121 156.2(4) . . . . ?
C121 C122 C123 C124 1.6(7) . . . . ?
C122 C121 C126 C125 0.1(7) . . . . ?
C122 C123 C124 C125 0.1(8) . . . . ?
C123 C124 C125 C126 -1.7(9) . . . . ?
C124 C125 C126 C121 1.6(8) . . . . ?
C126 C121 C122 C123 -1.6(7) . . . . ?
Zn2 N11 C43 C44 -177.3(3) . . . . ?
Zn2 N11 C43 C48 4.5(5) . . . . ?
Zn2 N11 C47 C46 178.7(3) . . . . ?
Zn2 N11 C47 C56 1.6(5) . . . . ?
Zn2 N12 N13 C50 43.8(5) . . . . ?
Zn2 N12 C48 C43 -18.6(5) . . . . ?
Zn2 N12 C48 C49 161.8(4) . . . . ?
Zn2 N14 N15 C58 39.2(6) . . . . ?
Zn2 N14 C56 C47 -22.2(4) . . . . ?
Zn2 N14 C56 C57 156.6(4) . . . . ?
Zn2 N16 C64 C65 -176.5(3) . . . . ?
Zn2 N16 C64 C69 5.5(5) . . . . ?
Zn2 N16 C68 C67 177.6(3) . . . . ?
Zn2 N16 C68 C77 -0.2(5) . . . . ?
Zn2 N17 N18 C71 37.8(5) . . . . ?
Zn2 N17 C69 C64 -22.0(4) . . . . ?
Zn2 N17 C69 C70 157.3(3) . . . . ?
Zn2 N19 N20 C79 45.6(5) . . . . ?
Zn2 N19 C77 C68 -21.9(4) . . . . ?
Zn2 N19 C77 C78 157.1(3) . . . . ?
N11 C43 C44 C45 -1.0(7) . . . . ?
N11 C43 C48 N12 11.2(6) . . . . ?
N11 C43 C48 C49 -169.2(4) . . . . ?
N11 C47 C56 N14 16.3(6) . . . . ?
N11 C47 C56 C57 -162.6(4) . . . . ?
N12 N13 C50 C51 -153.5(4) . . . . ?
N12 N13 C50 C55 27.1(6) . . . . ?
N13 N12 C48 C43 -175.1(4) . . . . ?
N13 N12 C48 C49 5.3(6) . . . . ?
N13 C50 C51 C52 178.9(4) . . . . ?
N13 C50 C55 C54 -178.4(4) . . . . ?
N14 N15 C58 C59 20.9(7) . . . . ?
N14 N15 C58 C63 -160.2(4) . . . . ?
N15 N14 C56 C47 -177.4(4) . . . . ?
N15 N14 C56 C57 1.4(6) . . . . ?
N15 C58 C59 C60 -175.4(4) . . . . ?
N15 C58 C63 C62 178.2(4) . . . . ?
N16 C64 C65 C66 -1.0(8) . . . . ?
N16 C64 C69 N17 13.7(6) . . . . ?
N16 C64 C69 C70 -165.6(4) . . . . ?
N16 C68 C77 N19 16.7(6) . . . . ?
N16 C68 C77 C78 -162.4(4) . . . . ?
N17 N18 C71 C72 -151.7(4) . . . . ?
N17 N18 C71 C76 30.3(6) . . . . ?
N18 N17 C69 C64 -176.5(4) . . . . ?
N18 N17 C69 C70 2.8(6) . . . . ?
N18 C71 C72 C73 179.5(4) . . . . ?
N18 C71 C76 C75 -178.9(4) . . . . ?
N19 N20 C79 C80 24.0(6) . . . . ?
N19 N20 C79 C84 -156.6(4) . . . . ?
N20 N19 C77 C68 -175.7(4) . . . . ?
N20 N19 C77 C78 3.4(6) . . . . ?
N20 C79 C80 C81 -177.4(4) . . . . ?
N20 C79 C84 C83 178.6(5) . . . . ?
C43 N11 C47 C46 0.2(7) . . . . ?
C43 N11 C47 C56 -176.8(4) . . . . ?
C43 C44 C45 C46 -0.5(8) . . . . ?
C44 C43 C48 N12 -167.0(4) . . . . ?
C44 C43 C48 C49 12.6(7) . . . . ?
C44 C45 C46 C47 1.8(8) . . . . ?
C45 C46 C47 N11 -1.7(7) . . . . ?
C45 C46 C47 C56 175.2(5) . . . . ?
C46 C47 C56 N14 -160.6(4) . . . . ?
C46 C47 C56 C57 20.5(7) . . . . ?
C47 N11 C43 C44 1.2(6) . . . . ?
C47 N11 C43 C48 -177.0(4) . . . . ?
C48 N12 N13 C50 -164.3(4) . . . . ?
C48 C43 C44 C45 177.1(4) . . . . ?
C50 C51 C52 C53 0.6(8) . . . . ?
C51 C50 C55 C54 2.2(7) . . . . ?
C51 C52 C53 C54 0.1(8) . . . . ?
C52 C53 C54 C55 0.4(8) . . . . ?
C53 C54 C55 C50 -1.5(7) . . . . ?
C55 C50 C51 C52 -1.7(7) . . . . ?
C56 N14 N15 C58 -171.4(4) . . . . ?
C58 C59 C60 C61 -4.7(7) . . . . ?
C59 C58 C63 C62 -2.9(7) . . . . ?
C59 C60 C61 C62 0.7(7) . . . . ?
C60 C61 C62 C63 2.2(8) . . . . ?
C61 C62 C63 C58 -1.1(8) . . . . ?
C63 C58 C59 C60 5.7(7) . . . . ?
C64 N16 C68 C67 -0.2(6) . . . . ?
C64 N16 C68 C77 -178.0(4) . . . . ?
C64 C65 C66 C67 -0.3(9) . . . . ?
C65 C64 C69 N17 -164.2(4) . . . . ?
C65 C64 C69 C70 16.5(7) . . . . ?
C65 C66 C67 C68 1.4(9) . . . . ?
C66 C67 C68 N16 -1.1(7) . . . . ?
C66 C67 C68 C77 176.5(5) . . . . ?
C67 C68 C77 N19 -161.0(4) . . . . ?
C67 C68 C77 C78 19.9(7) . . . . ?
C68 N16 C64 C65 1.3(6) . . . . ?
C68 N16 C64 C69 -176.7(4) . . . . ?
C69 N17 N18 C71 -173.6(4) . . . . ?
C69 C64 C65 C66 176.8(5) . . . . ?
C71 C72 C73 C74 0.6(7) . . . . ?
C72 C71 C76 C75 3.1(7) . . . . ?
C72 C73 C74 C75 0.7(7) . . . . ?
C73 C74 C75 C76 0.0(7) . . . . ?
C74 C75 C76 C71 -1.9(7) . . . . ?
C76 C71 C72 C73 -2.5(7) . . . . ?
C77 N19 N20 C79 -165.7(4) . . . . ?
C79 C80 C81 C82 -2.1(7) . . . . ?
C80 C79 C84 C83 -1.9(7) . . . . ?
C80 C81 C82 C83 -0.3(8) . . . . ?
C81 C82 C83 C84 1.6(9) . . . . ?
C82 C83 C84 C79 -0.5(9) . . . . ?
C84 C79 C80 C81 3.2(7) . . . . ?
