# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2019

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

data_ak2z
_database_code_depnum_ccdc_archive 'CCDC 1904782'
loop_
_audit_author_name
_audit_author_address
'Guy Clarkson'
;University of Warwick
United Kingdom
;
_audit_update_record             
;
2019-03-21 deposited with the CCDC.	2019-09-04 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT911_ak2z                
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=
RESPONSE: Near perfect twinning (observed for all crystals examined), lead 
to a collection strategy based on the purported higher symmetry orthorhombic 
cell which had a very low Figure of Merit and R(symm) and appeared to have 
systematic absences and intensity statistics for an orthorhombic C centred cell.
Only once the structure was finally solved in the lower symmetry monoclinic cell
of half the volume was the mistake realised by which time it was not possible 
to regrow the crystals. This does not effect the structure determination but 
will mean a lower Friedel pair coverage. Fortunately the synthesis is from an 
amino alcohol of known chirality giving unequivocal assignment of the handedness
of the crystal structure.
;
# end Validation Reply Form
_audit_creation_date             2018-12-15
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3510 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C108 H102 N12 O6 Zn2, 4(Cl O4), 2(C2 H3 N)'
_chemical_formula_sum            'C112 H108 Cl4 N14 O22 Zn2'
_chemical_formula_weight         2274.66
_chemical_absolute_configuration rm
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C120 H120 N14 O21 Cl4 Zn2'
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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   12.3149(4)
_cell_length_b                   40.4691(4)
_cell_length_c                   12.3281(2)
_cell_angle_alpha                90
_cell_angle_beta                 117.839(3)
_cell_angle_gamma                90
_cell_volume                     5432.9(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    10930
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      76.0640
_cell_measurement_theta_min      4.1870
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.091
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.10594
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'CrysAlisPro 1.171.38.43d (Rigaku Oxford Diffraction, 2015) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.390
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2364
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -26 0 0.0825
0 -26 0 0.0380
0 26 0 0.0445
-8 -3 5 0.1821
1 2 -7 0.2287
-2 1 -6 0.2251
7 2 0 0.1788
-5 -1 -3 0.2498
-8 -3 5 0.1752
-1 -2 7 0.0787
7 3 0 0.1996
7 0 -7 0.1908
-1 -4 -7 0.1333
-8 -1 5 0.2075
0 26 0 0.1251

_exptl_crystal_size_max          0.124
_exptl_crystal_size_mid          0.116
_exptl_crystal_size_min          0.074
loop_
_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
-0.0011 -26.0014 0.0007 0.8294 -0.5307 0.0999
-0.0011 -26.0014 0.0007 0.8294 -0.5307 0.0999
0.0011 26.0014 -0.0007 -0.8294 0.5307 -0.0999
-7.5034 -2.9990 5.4989 0.2391 0.3284 0.8993
0.5021 2.0003 -7.4999 -0.6230 -0.8191 0.0681
-2.4992 1.0007 -5.5003 -0.5492 -0.7071 0.4308
7.0018 1.9988 0.0010 0.1980 0.2773 -0.9334
-5.0005 -0.9990 -3.0007 -0.3862 -0.5401 0.7218
-7.5034 -2.9990 5.4989 0.2391 0.3284 0.8993
-0.5021 -2.0003 7.4999 0.6230 0.8191 -0.0681
7.0019 2.9989 0.0010 0.1661 0.2977 -0.9373
7.0035 -0.0010 -6.9989 -0.2776 -0.5819 -0.7933
-1.4989 -3.9997 -6.5000 -0.4294 -0.8923 0.3367
-7.5033 -0.9989 5.4988 0.1753 0.3692 0.8916
0.0011 26.0014 -0.0007 -0.8294 0.5307 -0.0999

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0220
_diffrn_reflns_av_unetI/netI     0.0407
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       49
_diffrn_reflns_limit_k_min       -50
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            20417
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.964
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         76.772
_diffrn_reflns_theta_min         3.276
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.2833
_diffrn_detector_type            Ruby
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_details      
'List of Runs (angles in degrees, time in seconds): # Type Start End Width tₑₓₚ ω θ κ φ Frames -------------------------------------------------------------------------- 1 ω -4.00 21.00 0.50 13.00 -- 0.00 -99.00-180.00 50 2 ω -3.00 41.00 0.50 13.00 -- 0.00 -99.00 -90.00 88 3 ω -90.00 -40.00 0.50 13.00 -- 0.00-178.00-120.00 100 4 ω -29.00 111.00 0.50 52.00 -- 59.16 -15.00-180.00 280 5 ω 97.00 123.00 0.50 52.00 -- 59.16 122.00-171.00 52 6 ω 105.00 130.00 0.50 52.00 -- 59.16 125.00 90.00 50 7 ω 103.00 147.00 0.50 52.00 -- 59.16 125.00 150.00 88 8 ω -45.00 -19.00 0.50 52.00 -- -73.50 38.00 -90.00 52 9 ω 35.00 83.00 0.50 52.00 -- 118.33 -25.00 -30.00 96 10 ω 28.00 94.00 0.50 52.00 -- 118.33 -25.00-120.00 132 11 ω 37.00 90.00 0.50 52.00 -- 118.33 -25.00-180.00 106 12 ω 40.00 101.00 0.50 52.00 -- 118.33 -50.00 0.00 122 13 ω 107.00 133.00 0.50 52.00 -- 118.33 122.00-171.00 52 14 ω 77.00 178.00 0.50 52.00 -- 118.33 77.00-120.00 202 15 ω 77.00 178.00 0.50 52.00 -- 118.33 77.00 -90.00 202'
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0373674000
_diffrn_orient_matrix_UB_12      -0.0318965000
_diffrn_orient_matrix_UB_13      0.0770659000
_diffrn_orient_matrix_UB_21      0.0337627000
_diffrn_orient_matrix_UB_22      0.0204124000
_diffrn_orient_matrix_UB_23      0.1169243000
_diffrn_orient_matrix_UB_31      -0.1322128000
_diffrn_orient_matrix_UB_32      -0.0038354000
_diffrn_orient_matrix_UB_33      -0.0189521000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.946
_reflns_Friedel_fraction_full    0.994
_reflns_Friedel_fraction_max     0.951
_reflns_number_gt                14918
_reflns_number_total             15808
_reflns_odcompleteness_completeness 79.63
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     69.95
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43d (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43d (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43d (Rigaku OD, 2015)'
_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    ?
_refine_diff_density_max         0.410
_refine_diff_density_min         -0.345
_refine_diff_density_rms         0.050
_refine_ls_abs_structure_details 
;
 Flack x determined using 4872 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.016(11)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1615
_refine_ls_number_reflns         15808
_refine_ls_number_restraints     432
_refine_ls_R_factor_all          0.0489
_refine_ls_R_factor_gt           0.0464
_refine_ls_restrained_S_all      1.064
_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)+(0.0854P)²+0.6202P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1248
_refine_ls_wR_factor_ref         0.1276
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
The asymmetric unit contains the Zn helix, four ClO4 counter ions and two molecules of acetonitrile. 
Twice all this in the unit cell. 

The data suffers from being weak and recorded in the higher symmetry orthorhombic cell. 
Mistakenly choose a collection strategy based on the purported higher 
symmetry C centred cell which had a very low Figure of Merit and R(symm).
Only once the structure was finally solved in the lower symmetry monoclinic cell
of half the volume was the mistake realised by which time it was not possible 
to regrow the crystals. 
This does not effect the structure determination but will mean a lower Friedel pair coverage. 
Fortunately the synthesis is from an amino alcohol of known chirality giving unequivocal 
assignment of the handedness of the crystal structure. More details below.

Twinning
All crystals investigated had some problems. Data from the best diffracting sample is reported here.
The structure is twinned about the b axis swapping the a and c axis. The twin components refine to 0.5276(14).
The twinning is about a two fold axis so does not effect the homochirality of the sample.
  
The Flack parameter as a measure of the confidence you can have in assignment of the handedness of the 
crystal chosen is Flack x: -0.016(11) [Hooft y: -0.016(9)] 
This is relatively low with a lowish error but the wrong collection strategy means there is low number of 
Friedel pairs recorded. 
Fortunately, the synthesis has been conducted from an aminoalcohol molecule of known chirality.

Disorder modelling.
There was a lot of disorder in the structure.

The occupancy of the disordered components was originally linked to free variables but once they had settled 
these were fixed at set values at the latter stages of the refinement.

Two of the bridging bis m-xylene ethers were modeled as disordered over two positions.
The disorder of the m-xylyl group was traced all the way between the two ether oxygens O3 to O4.
Xylyl group C51 to C58 was modeled as disordered over two positions related by a small shift. 
The occupancy of the two components was fixed at 60:40. 
Xylyl  C87 to C94 was also modeled over two positions. 
The disorder of the xylyl group was traced all the way between the two ether oxygens O5 to O6.
The occupancy of the two components was fixed at 50 percent occupancy. 
Perchlorates Cl30- O34 and Cl40-O44 where modeled over two positions related by a small shift in the anion.
The occupancy of the two components of Cl30/Cl3A was fixed at 60:40.
The occupancy of the two components of Cl40/Cl4A was fixed at 50:50.
All atoms were refined anisotropically.
Several DFIX, DANG and SIMU restraints were used to give the disordered components reasonably 
bond lengths, angles and thermal parameters.

1. Twinned data refinement
 Scales: 0.4724(14)
 0.5276(14)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 Cl30-O31 = Cl30-O32 = Cl30-O33 = Cl30-O34
 1.414 with sigma of 0.02
 O31-O32 = O31-O33 = O31-O34 = O32-O33 = O32-O34 = O33-O34
 2.309 with sigma of 0.02
 Cl3A-O31A = Cl3A-O32A = Cl3A-O33A = Cl3A-O34A
 1.414 with sigma of 0.02
 O31A-O32A = O31A-O33A = O31A-O34A = O32A-O33A = O32A-O34A = O33A-O34A
 2.309 with sigma of 0.02
 Cl4A-O41A = Cl4A-O42A = Cl4A-O43A = Cl4A-O44A
 1.414 with sigma of 0.02
 O41A-O42A = O41A-O43A = O41A-O44A = O42A-O43A = O42A-O44A = O43A-O44A
 2.309 with sigma of 0.02
 Cl40-O41 = Cl40-O42 = Cl40-O43 = Cl40-O44
 1.414 with sigma of 0.02
 O41-O42 = O41-O43 = O41-O44 = O42-O43 = O42-O44 = O43-O44
 2.309 with sigma of 0.02
 H103-H95D
 -1.95 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
Cl10 \\sim O12 \\sim O11 \\sim O13 \\sim O14: within 1.7A with sigma of 0.004
and sigma for terminal atoms of 0.008
Cl20 \\sim O22 \\sim O21 \\sim O23 \\sim O24: within 1.7A with sigma of 0.004
and sigma for terminal atoms of 0.008
Cl30 \\sim O32 \\sim O31 \\sim O33 \\sim O34: within 1.7A with sigma of 0.004
and sigma for terminal atoms of 0.008
N12 \\sim N11 \\sim C104 \\sim C108 \\sim C105 \\sim C106 \\sim C103 \\sim
C107: within 1.7A with sigma of 0.01 and sigma for terminal atoms of 0.02
Cl3A \\sim O33A \\sim O31A \\sim O32A \\sim O34A: within 1.7A with sigma of
0.01 and sigma for terminal atoms of 0.02
O5 \\sim O6A \\sim C87A \\sim O6 \\sim C88A \\sim C93A \\sim C92A \\sim C91A
\\sim C90A \\sim C89A: within 1.7A with sigma of 0.01 and sigma for terminal
atoms of 0.02
Cl40 \\sim O42 \\sim O44 \\sim O43 \\sim O41 \\sim Cl4A \\sim O41A \\sim O42A
\\sim O43A \\sim O44A: within 1.7A with sigma of 0.004 and sigma for terminal
atoms of 0.008
O3A \\sim C51A \\sim C52A \\sim C53A \\sim C54A \\sim C55A \\sim C56A \\sim
C57A \\sim C58A: within 1.7A with sigma of 0.02 and sigma for terminal atoms of
0.04
5. Others
 Fixed Sof: Cl40(0.5) Cl30(0.6) C52(0.6) C56(0.6) C95A(0.5) H95A(0.5)
 H95B(0.5) O34(0.6) O33(0.6) O31(0.6) H50A(0.6) H50B(0.6) H50C(0.4) H50D(0.4)
 O3(0.6) O6A(0.5) C94A(0.5) H94A(0.5) H94B(0.5) C53(0.6) H53(0.6) C54(0.6)
 H54(0.6) C57(0.6) H57(0.6) H96(0.5) H96A(0.5) C55(0.6) H55(0.6) C51(0.6)
 H51A(0.6) H51B(0.6) O42(0.5) C95(0.5) H95C(0.5) H95D(0.5) O44(0.5) O43(0.5)
 C87A(0.5) H87A(0.5) H87B(0.5) O6(0.5) C94(0.5) H94C(0.5) H94D(0.5) O32(0.6)
 C58(0.6) H58A(0.6) H58B(0.6) C88A(0.5) C93A(0.5) H93A(0.5) C92A(0.5) C91A(0.5)
 H91A(0.5) C90A(0.5) H90A(0.5) C89A(0.5) H89A(0.5) C88(0.5) C93(0.5) H93(0.5)
 C92(0.5) C91(0.5) H91(0.5) C90(0.5) H90(0.5) C89(0.5) H89(0.5) O41(0.5)
 Cl3A(0.4) Cl4A(0.5) O41A(0.5) O42A(0.5) O33A(0.4) O31A(0.4) C87(0.5) H87C(0.5)
 H87D(0.5) O32A(0.4) O43A(0.5) O44A(0.5) O3A(0.4) C51A(0.4) H51C(0.4) H51D(0.4)
 C52A(0.4) C53A(0.4) H53A(0.4) C54A(0.4) H54A(0.4) C55A(0.4) H55A(0.4)
 C56A(0.4) C57A(0.4) H57A(0.4) C58A(0.4) H58C(0.4) H58D(0.4) O34A(0.4)
6.a Ternary CH refined with riding coordinates:
 C60(H60), C79(H79), C43(H43), C24(H24), C7(H7), C96(H96), C96(H96A)
6.b Secondary CH2 refined with riding coordinates:
 C23(H23A,H23B), C95A(H95A,H95B), C50(H50A,H50B), C50(H50C,H50D), C86(H86A,
 H86B), C94A(H94A,H94B), C15(H15A,H15B), C59(H59A,H59B), C51(H51A,H51B),
 C14(H14A,H14B), C95(H95C,H95D), C87A(H87A,H87B), C22(H22A,H22B), C94(H94C,
 H94D), C58(H58A,H58B), C87(H87C,H87D), C51A(H51C,H51D), C58A(H58C,H58D)
6.c Aromatic/amide H refined with riding coordinates:
 C102(H102), C35(H35), C84(H84), C26(H26), C4(H4), C47(H47), C10(H10), C6(H6),
 C74(H74), C82(H82), C48(H48), C19(H19), C72(H72), C78(H78), C66(H66), C30(H30),
  C38(H38), C81(H81), C67(H67), C17(H17), C1(H1), C34(H34), C76(H76), C62(H62),
 C49(H49), C29(H29), C101(H101), C39(H39), C99(H99), C33(H33), C71(H71),
 C108(H108), C45(H45), C9(H9), C75(H75), C37(H37), C27(H27), C42(H42), C12(H12),
  C65(H65), C36(H36), C69(H69), C98(H98), C73(H73), C21(H21), C64(H64),
 C105(H105), C13(H13), C2(H2), C46(H46), C100(H100), C31(H31), C53(H53),
 C54(H54), C57(H57), C63(H63), C40(H40), C18(H18), C55(H55), C85(H85),
 C106(H106), C103(H103), C28(H28), C70(H70), C83(H83), C11(H11), C3(H3),
 C107(H107), C93A(H93A), C91A(H91A), C90A(H90A), C89A(H89A), C93(H93), C91(H91),
  C90(H90), C89(H89), C53A(H53A), C54A(H54A), C55A(H55A), C57A(H57A)
6.d Fitted hexagon refined as free rotating group:
 C88A(C93A,C92A,C91A,C90A,C89A), C88(C93,C92,C91,C90,C89), C52A(C53A,C54A,C55A,
 C56A,C57A)
6.e Idealised Me refined as rotating group:
 C302(H30A,H30B,H30C), C402(H40A,H40B,H40C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn2 Zn 0.72554(9) 0.65011(2) 0.62274(8) 0.0410(2) Uani 1 1 d . . . . .
Zn1 Zn 0.69537(8) 0.34975(2) 0.80083(8) 0.03637(17) Uani 1 1 d . . . . .
Cl20 Cl 0.3714(3) 0.60679(6) -0.0352(2) 0.0665(6) Uani 1 1 d . U . . .
Cl10 Cl 0.3153(3) 0.25195(9) 0.7602(3) 0.0715(6) Uani 1 1 d . U . . .
Cl40 Cl 1.3200(14) 0.7454(4) 0.5917(14) 0.0770(19) Uani 0.5 1 d D U P A 1
Cl30 Cl 1.0420(5) 0.39789(13) 1.4326(4) 0.0522(10) Uani 0.6 1 d D U P B 1
N7 N 0.5894(6) 0.63152(14) 0.6721(5) 0.0396(13) Uani 1 1 d . . . . .
N6 N 0.8487(6) 0.37518(14) 0.9462(5) 0.0388(12) Uani 1 1 d . . . . .
N12 N 0.5826(8) 0.67244(18) 0.4590(6) 0.063(2) Uani 1 1 d . U . . .
N1 N 0.8121(6) 0.31120(16) 0.7975(6) 0.0419(13) Uani 1 1 d . . . . .
N00B N 0.7163(6) 0.68849(15) 0.7376(5) 0.0430(14) Uani 1 1 d . . . . .
N11 N 0.6881(8) 0.61250(17) 0.4823(6) 0.0532(17) Uani 1 1 d . U . . .
O1 O 0.8569(5) 0.43169(13) 0.6409(5) 0.0427(11) Uani 1 1 d . . . . .
O2 O 0.9899(5) 0.56055(12) 0.8764(4) 0.0405(10) Uani 1 1 d . . . . .
N2 N 0.7421(5) 0.36626(14) 0.6624(5) 0.0332(11) Uani 1 1 d . . . . .
N5 N 0.6856(6) 0.33357(15) 0.9603(5) 0.0400(13) Uani 1 1 d . . . . .
C102 C 0.9813(15) 0.5697(2) 0.5903(11) 0.082(4) Uani 1 1 d . . . . .
H102 H 0.978436 0.558662 0.656959 0.098 Uiso 1 1 calc R . . . .
N10 N 0.5567(5) 0.38831(13) 0.7651(5) 0.0341(11) Uani 1 1 d . . . . .
C35 C 0.9888(11) 0.6938(2) 0.5134(8) 0.059(2) Uani 1 1 d . . . . .
H35 H 0.987354 0.708891 0.453799 0.070 Uiso 1 1 calc R . . . .
O4 O 0.5881(6) 0.56750(14) 0.7969(5) 0.0511(13) Uani 1 1 d . . . . .
C84 C 0.4731(11) 0.3966(3) 1.0667(9) 0.068(3) Uani 1 1 d . . . . .
H84 H 0.405687 0.385724 1.068594 0.082 Uiso 1 1 calc R . . . .
N8 N 0.8817(7) 0.66739(14) 0.6073(5) 0.0432(13) Uani 1 1 d . . . . .
C25 C 0.8527(7) 0.63057(16) 0.9645(5) 0.0395(14) Uani 1 1 d . . . . .
O5 O 0.4800(7) 0.45555(14) 0.6550(5) 0.0581(15) Uani 1 1 d . U . . .
C26 C 0.9294(8) 0.65771(18) 1.0162(7) 0.0460(17) Uani 1 1 d . . . . .
H26 H 0.987890 0.663395 0.989459 0.055 Uiso 1 1 calc R . . . .
C4 C 0.9429(8) 0.2957(2) 0.7093(8) 0.0517(19) Uani 1 1 d . . . . .
H4 H 0.975597 0.300523 0.654885 0.062 Uiso 1 1 calc R . . . .
C47 C 1.2099(8) 0.3335(2) 0.8965(10) 0.064(3) Uani 1 1 d . . . . .
H47 H 1.268635 0.320038 0.887879 0.077 Uiso 1 1 calc R . . . .
C10 C 0.3586(9) 0.3976(3) 0.3240(8) 0.064(2) Uani 1 1 d . . . . .
H10 H 0.290325 0.412147 0.295983 0.076 Uiso 1 1 calc R . . . .
C32 C 0.9877(8) 0.65206(19) 0.6854(6) 0.0466(16) Uani 1 1 d . . . . .
C6 C 0.8182(6) 0.3474(2) 0.6475(6) 0.0408(14) Uani 1 1 d . . . . .
H6 H 0.847163 0.353111 0.590804 0.049 Uiso 1 1 calc R . . . .
C74 C 0.4121(9) 0.2892(2) 0.5055(9) 0.066(3) Uani 1 1 d . . . . .
H74 H 0.405668 0.268244 0.468552 0.079 Uiso 1 1 calc R . . . .
N9 N 0.5301(5) 0.32786(15) 0.6651(5) 0.0392(12) Uani 1 1 d . . . . .
C60 C 0.5156(7) 0.60174(16) 0.6171(6) 0.0400(14) Uani 1 1 d . . . . .
H60 H 0.567191 0.586822 0.595338 0.048 Uiso 1 1 calc R . . . .
C82 C 0.6588(10) 0.4275(2) 1.1687(8) 0.060(2) Uani 1 1 d . . . . .
H82 H 0.720463 0.437597 1.240708 0.072 Uiso 1 1 calc R . . . .
C48 C 1.1732(8) 0.3258(2) 0.9775(9) 0.0536(19) Uani 1 1 d . . . . .
H48 H 1.208399 0.307160 1.028753 0.064 Uiso 1 1 calc R . . . .
C79 C 0.5787(7) 0.42026(17) 0.8328(6) 0.0385(14) Uani 1 1 d . . . . .
H79 H 0.661243 0.428986 0.850280 0.046 Uiso 1 1 calc R . . . .
C19 C 1.2233(8) 0.5014(2) 0.8987(8) 0.0496(17) Uani 1 1 d . . . . .
H19 H 1.294546 0.511524 0.961396 0.060 Uiso 1 1 calc R . . . .
C72 C 0.7824(9) 0.71651(19) 0.7696(7) 0.0501(19) Uani 1 1 d . . . . .
H72 H 0.836814 0.721215 0.736733 0.060 Uiso 1 1 calc R . . . .
C78 C 0.4515(6) 0.38063(19) 0.6785(6) 0.0388(14) Uani 1 1 d . . . . .
H78 H 0.385201 0.395824 0.652572 0.047 Uiso 1 1 calc R . . . .
C66 C 0.3395(8) 0.63954(19) 0.4809(7) 0.0451(17) Uani 1 1 d . . . . .
H66 H 0.368653 0.655965 0.543144 0.054 Uiso 1 1 calc R . . . .
C30 C 0.7679(8) 0.6224(2) 1.0066(7) 0.0495(18) Uani 1 1 d . . . . .
H30 H 0.717500 0.603400 0.975817 0.059 Uiso 1 1 calc R . . . .
C52 C 0.8414(19) 0.4943(4) 1.0223(19) 0.045(4) Uani 0.6 1 d . . P C 1
C38 C 0.5980(9) 0.3070(2) 1.0760(8) 0.056(2) Uani 1 1 d . . . . .
H38 H 0.538620 0.292317 1.077585 0.067 Uiso 1 1 calc R . . . .
C56 C 0.669(3) 0.5333(6) 0.968(2) 0.058(7) Uani 0.6 1 d . . P C 1
C61 C 0.4023(7) 0.60986(18) 0.4984(6) 0.0434(15) Uani 1 1 d . . . . .
C81 C 0.6645(8) 0.4293(2) 1.0593(7) 0.0458(16) Uani 1 1 d . . . . .
H81 H 0.730860 0.440666 1.056883 0.055 Uiso 1 1 calc R . . . .
C68 C 0.6437(7) 0.68171(17) 0.7864(6) 0.0394(15) Uani 1 1 d . . . . .
C8 C 0.5668(7) 0.38393(18) 0.4699(6) 0.0387(14) Uani 1 1 d . . . . .
C67 C 0.5721(7) 0.6504(2) 0.7469(6) 0.0408(14) Uani 1 1 d . . . . .
H67 H 0.515552 0.644513 0.775875 0.049 Uiso 1 1 calc R . . . .
C17 C 1.1298(10) 0.4610(3) 0.7389(9) 0.060(2) Uani 1 1 d . . . . .
H17 H 1.137822 0.442997 0.693696 0.072 Uiso 1 1 calc R . . . .
C20 C 1.1057(7) 0.51360(17) 0.8708(6) 0.0388(14) Uani 1 1 d . . . . .
C1 C 0.8467(8) 0.2840(2) 0.8658(8) 0.0513(19) Uani 1 1 d . . . . .
H1 H 0.814019 0.280075 0.920745 0.062 Uiso 1 1 calc R . . . .
C34 C 1.0957(10) 0.6778(2) 0.5927(9) 0.058(2) Uani 1 1 d . . . . .
H34 H 1.169136 0.681423 0.587149 0.070 Uiso 1 1 calc R . . . .
C76 C 0.3232(8) 0.3403(2) 0.5177(7) 0.0490(18) Uani 1 1 d . . . . .
H76 H 0.254666 0.354766 0.489308 0.059 Uiso 1 1 calc R . . . .
C23 C 0.9777(7) 0.58471(18) 0.9516(6) 0.0393(14) Uani 1 1 d . . . . .
H23A H 1.053624 0.598126 0.990568 0.047 Uiso 1 1 calc R . . . .
H23B H 0.965903 0.573903 1.017354 0.047 Uiso 1 1 calc R . . . .
C95A C 0.7171(18) 0.5504(5) 0.4280(16) 0.041(3) Uani 0.5 1 d . . P D 1
H95A H 0.701137 0.554313 0.342568 0.049 Uiso 0.5 1 calc R . P D 1
H95B H 0.781799 0.533306 0.465124 0.049 Uiso 0.5 1 calc R . P D 1
O22 O 0.4178(9) 0.6295(2) -0.0896(10) 0.088(2) Uani 1 1 d . U . . .
C104 C 0.5423(9) 0.6519(3) 0.3612(6) 0.059(2) Uani 1 1 d . U . . .
C62 C 0.3602(7) 0.5859(2) 0.4051(7) 0.0469(17) Uani 1 1 d . . . . .
H62 H 0.403745 0.565711 0.416934 0.056 Uiso 1 1 calc R . . . .
C49 C 1.0820(7) 0.34459(17) 0.9913(8) 0.0484(17) Uani 1 1 d . . . . .
H49 H 1.055080 0.338531 1.049313 0.058 Uiso 1 1 calc R . . . .
C5 C 0.8595(7) 0.31660(18) 0.7198(7) 0.0453(17) Uani 1 1 d . . . . .
C29 C 0.7579(8) 0.6426(2) 1.0946(7) 0.0504(19) Uani 1 1 d . . . . .
H29 H 0.696316 0.638069 1.118412 0.061 Uiso 1 1 calc R . . . .
C101 C 1.0863(17) 0.5702(3) 0.5842(12) 0.096(5) Uani 1 1 d . . . . .
H101 H 1.155494 0.558805 0.644594 0.115 Uiso 1 1 calc R . . . .
C39 C 0.6812(10) 0.3233(2) 1.1809(8) 0.057(2) Uani 1 1 d . . . . .
H39 H 0.680791 0.319656 1.256872 0.068 Uiso 1 1 calc R . . . .
C99 C 0.9937(11) 0.6040(3) 0.4020(10) 0.068(3) Uani 1 1 d . . . . .
H99 H 0.999131 0.616183 0.338788 0.082 Uiso 1 1 calc R . . . .
C97 C 0.8751(12) 0.5850(2) 0.5013(10) 0.065(3) Uani 1 1 d . . . . .
C33 C 1.0953(8) 0.6564(2) 0.6809(7) 0.0510(19) Uani 1 1 d . . . . .
H33 H 1.167855 0.645184 0.736320 0.061 Uiso 1 1 calc R . . . .
C71 C 0.7719(10) 0.7389(2) 0.8510(8) 0.060(2) Uani 1 1 d . . . . .
H71 H 0.817106 0.758942 0.870804 0.072 Uiso 1 1 calc R . . . .
C43 C 0.9408(7) 0.39473(18) 0.9303(7) 0.0431(16) Uani 1 1 d . . . . .
H43 H 0.895967 0.407181 0.851593 0.052 Uiso 1 1 calc R . . . .
C44 C 1.0343(7) 0.37212(17) 0.9159(7) 0.0424(15) Uani 1 1 d . . . . .
C108 C 0.5210(12) 0.6997(2) 0.4514(10) 0.086(4) Uani 1 1 d . U . . .
H108 H 0.545534 0.713636 0.521022 0.103 Uiso 1 1 calc R . . . .
O34 O 0.9701(12) 0.3769(3) 1.4666(12) 0.071(3) Uani 0.6 1 d D U P B 1
C77 C 0.4329(7) 0.3481(2) 0.6184(6) 0.0399(13) Uani 1 1 d . . . . .
C45 C 1.0755(8) 0.3800(2) 0.8316(9) 0.0520(18) Uani 1 1 d . . . . .
H45 H 1.041755 0.398707 0.779886 0.062 Uiso 1 1 calc R . . . .
C9 C 0.4669(8) 0.4050(2) 0.4261(7) 0.0492(18) Uani 1 1 d . . . . .
H9 H 0.473337 0.425157 0.467902 0.059 Uiso 1 1 calc R . . . .
C24 C 0.8674(8) 0.60725(18) 0.8755(7) 0.0427(16) Uani 1 1 d . . . . .
H24 H 0.792273 0.593095 0.836311 0.051 Uiso 1 1 calc R . . . .
O21 O 0.2786(7) 0.6228(2) -0.0141(6) 0.0717(18) Uani 1 1 d . U . . .
O33 O 1.0635(14) 0.3799(3) 1.3435(11) 0.063(3) Uani 0.6 1 d D U P B 1
C75 C 0.3169(9) 0.3106(2) 0.4594(8) 0.060(2) Uani 1 1 d . . . . .
H75 H 0.244830 0.305228 0.386137 0.072 Uiso 1 1 calc R . . . .
C37 C 0.6046(8) 0.31316(19) 0.9667(7) 0.0447(16) Uani 1 1 d . . . . .
H37 H 0.548252 0.302120 0.894068 0.054 Uiso 1 1 calc R . . . .
C27 C 0.9213(9) 0.67637(19) 1.1055(7) 0.0488(18) Uani 1 1 d . . . . .
H27 H 0.974412 0.694768 1.139777 0.059 Uiso 1 1 calc R . . . .
C42 C 0.8545(7) 0.37151(19) 1.0515(7) 0.0432(15) Uani 1 1 d . . . . .
H42 H 0.915105 0.382839 1.120938 0.052 Uiso 1 1 calc R . . . .
C12 C 0.4462(11) 0.3461(3) 0.3052(9) 0.074(3) Uani 1 1 d . . . . .
H12 H 0.436854 0.325297 0.266240 0.088 Uiso 1 1 calc R . . . .
C65 C 0.2329(7) 0.6449(2) 0.3707(7) 0.0491(18) Uani 1 1 d . . . . .
H65 H 0.187515 0.664751 0.358848 0.059 Uiso 1 1 calc R . . . .
O31 O 1.1544(10) 0.4046(3) 1.5353(12) 0.066(3) Uani 0.6 1 d D U P B 1
C7 C 0.6858(7) 0.39545(16) 0.5801(6) 0.0376(13) Uani 1 1 d . . . . .
H7 H 0.660886 0.411197 0.626935 0.045 Uiso 1 1 calc R . . . .
C80 C 0.5754(7) 0.41492(19) 0.9537(7) 0.0398(15) Uani 1 1 d . . . . .
C50 C 1.0130(9) 0.4202(2) 1.0301(10) 0.061(2) Uani 1 1 d . . . . .
H50A H 1.069842 0.408161 1.105210 0.073 Uiso 0.6 1 calc R . P E 1
H50B H 1.063743 0.433338 1.003009 0.073 Uiso 0.6 1 calc R . P E 1
H50C H 1.045012 0.410797 1.113575 0.073 Uiso 0.4 1 calc R . P F 2
H50D H 1.081243 0.430015 1.019839 0.073 Uiso 0.4 1 calc R . P F 2
O3 O 0.9427(10) 0.4427(2) 1.0622(10) 0.038(2) Uani 0.6 1 d . . P C 1
C36 C 0.8855(10) 0.6871(2) 0.5233(8) 0.0525(19) Uani 1 1 d . . . . .
H36 H 0.811063 0.697251 0.466065 0.063 Uiso 1 1 calc R . . . .
N400 N 1.1273(13) 0.7114(3) 0.9352(11) 0.093(3) Uani 1 1 d . . . . .
C69 C 0.6321(10) 0.7031(2) 0.8689(8) 0.055(2) Uani 1 1 d . . . . .
H69 H 0.579005 0.697902 0.902826 0.066 Uiso 1 1 calc R . . . .
C98 C 0.8844(10) 0.6025(2) 0.4076(9) 0.057(2) Uani 1 1 d . . . . .
H98 H 0.814211 0.613636 0.347139 0.069 Uiso 1 1 calc R . . . .
C73 C 0.5206(9) 0.2987(2) 0.6091(9) 0.061(2) Uani 1 1 d . . . . .
H73 H 0.588956 0.284102 0.640435 0.074 Uiso 1 1 calc R . . . .
C21 C 1.0027(8) 0.49881(19) 0.7766(7) 0.0440(16) Uani 1 1 d . . . . .
H21 H 0.922785 0.506325 0.757840 0.053 Uiso 1 1 calc R . . . .
C64 C 0.1928(8) 0.6210(3) 0.2771(7) 0.060(2) Uani 1 1 d . . . . .
H64 H 0.122443 0.625038 0.200687 0.072 Uiso 1 1 calc R . . . .
C105 C 0.4371(10) 0.6601(3) 0.2508(7) 0.073(3) Uani 1 1 d . U . . .
H105 H 0.409230 0.645625 0.182287 0.088 Uiso 1 1 calc R . . . .
C13 C 0.5586(9) 0.3541(2) 0.4079(8) 0.0536(19) Uani 1 1 d . . . . .
H13 H 0.627212 0.339644 0.434645 0.064 Uiso 1 1 calc R . . . .
C2 C 0.9278(9) 0.2612(2) 0.8610(9) 0.059(2) Uani 1 1 d . . . . .
H2 H 0.949272 0.241933 0.910701 0.070 Uiso 1 1 calc R . . . .
N3 N 0.8773(6) 0.62574(13) 0.7783(5) 0.0400(12) Uani 1 1 d . . . . .
C46 C 1.1618(9) 0.3620(2) 0.8215(10) 0.062(2) Uani 1 1 d . . . . .
H46 H 1.190321 0.368175 0.764889 0.074 Uiso 1 1 calc R . . . .
O6A O 0.6109(11) 0.5404(3) 0.4307(10) 0.049(2) Uani 0.5 1 d . U P D 1
C86 C 0.4815(8) 0.4468(2) 0.7648(7) 0.0465(16) Uani 1 1 d . . . . .
H86A H 0.399608 0.438285 0.747712 0.056 Uiso 1 1 calc R . . . .
H86B H 0.499071 0.466558 0.817574 0.056 Uiso 1 1 calc R . . . .
C100 C 1.0971(13) 0.5872(3) 0.4912(11) 0.073(3) Uani 1 1 d . . . . .
H100 H 1.172755 0.587357 0.487990 0.088 Uiso 1 1 calc R . . . .
O23 O 0.4678(11) 0.5961(3) 0.0749(9) 0.113(3) Uani 1 1 d . U . . .
C31 C 0.9806(8) 0.63037(18) 0.7781(7) 0.0468(17) Uani 1 1 d . . . . .
H31 H 1.052620 0.619793 0.837917 0.056 Uiso 1 1 calc R . . . .
C94A C 0.5405(16) 0.5160(4) 0.3360(13) 0.045(3) Uani 0.5 1 d . . P D 1
H94A H 0.511495 0.526115 0.253928 0.054 Uiso 0.5 1 calc R . P D 1
H94B H 0.594305 0.497121 0.342363 0.054 Uiso 0.5 1 calc R . P D 1
C41 C 0.7661(7) 0.3495(2) 1.0637(6) 0.0431(14) Uani 1 1 d . . . . .
C53 C 0.8817(16) 0.5016(4) 1.1402(19) 0.049(4) Uani 0.6 1 d . . P C 1
H53 H 0.954531 0.491391 1.200047 0.059 Uiso 0.6 1 calc R . P C 1
C301 C 0.0033(13) 0.2892(4) 0.2823(17) 0.095(4) Uani 1 1 d . . . . .
C15 C 0.9034(9) 0.4593(2) 0.6030(8) 0.054(2) Uani 1 1 d . . . . .
H15A H 0.839773 0.476762 0.569420 0.065 Uiso 1 1 calc R . . . .
H15B H 0.923391 0.452385 0.537402 0.065 Uiso 1 1 calc R . . . .
C54 C 0.822(3) 0.5233(5) 1.1769(18) 0.062(6) Uani 0.6 1 d . . P C 1
H54 H 0.854812 0.528069 1.261879 0.075 Uiso 0.6 1 calc R . P C 1
C57 C 0.732(2) 0.5102(5) 0.9351(16) 0.045(5) Uani 0.6 1 d . . P C 1
H57 H 0.701147 0.504804 0.850825 0.054 Uiso 0.6 1 calc R . P C 1
C63 C 0.2561(10) 0.5916(3) 0.2970(9) 0.064(2) Uani 1 1 d . . . . .
H63 H 0.227174 0.575181 0.234935 0.077 Uiso 1 1 calc R . . . .
C96 C 0.7539(14) 0.5804(2) 0.4980(10) 0.077(4) Uani 1 1 d . . . . .
H96 H 0.774880 0.573323 0.583229 0.092 Uiso 0.5 1 calc R . P D 1
H96A H 0.767497 0.570250 0.577286 0.092 Uiso 0.5 1 calc R . P D 2
C40 C 0.7649(9) 0.3448(2) 1.1740(8) 0.0549(19) Uani 1 1 d . . . . .
H40 H 0.821592 0.356308 1.245147 0.066 Uiso 1 1 calc R . . . .
C18 C 1.2349(9) 0.4749(3) 0.8354(10) 0.064(2) Uani 1 1 d . . . . .
H18 H 1.313741 0.466068 0.856725 0.077 Uiso 1 1 calc R . . . .
C55 C 0.715(3) 0.5385(8) 1.097(3) 0.087(11) Uani 0.6 1 d . . P C 1
H55 H 0.672463 0.552341 1.126060 0.104 Uiso 0.6 1 calc R . P C 1
C85 C 0.4797(8) 0.3979(2) 0.9599(8) 0.0501(19) Uani 1 1 d . . . . .
H85 H 0.418918 0.387212 0.888949 0.060 Uiso 1 1 calc R . . . .
C16 C 1.0173(8) 0.47302(19) 0.7101(7) 0.0458(17) Uani 1 1 d . . . . .
O11 O 0.3112(11) 0.2899(3) 0.7262(10) 0.109(3) Uani 1 1 d . U . . .
C106 C 0.3747(12) 0.6892(3) 0.2429(9) 0.090(4) Uani 1 1 d . U . . .
H106 H 0.302968 0.695033 0.169972 0.108 Uiso 1 1 calc R . . . .
C103 C 0.6019(10) 0.6212(2) 0.3766(7) 0.060(2) Uani 1 1 d . U . . .
H103 H 0.578323 0.606880 0.308274 0.072 Uiso 1 1 calc DR . . . .
C59 C 0.4797(8) 0.5818(2) 0.7016(7) 0.0487(18) Uani 1 1 d . . . . .
H59A H 0.440422 0.596532 0.737277 0.058 Uiso 1 1 calc R . . . .
H59B H 0.420539 0.564289 0.654181 0.058 Uiso 1 1 calc R . . . .
C51 C 0.9048(10) 0.4698(3) 0.9803(10) 0.038(2) Uani 0.6 1 d . . P C 1
H51A H 0.848032 0.462125 0.896315 0.046 Uiso 0.6 1 calc R . P C 1
H51B H 0.976889 0.480155 0.978822 0.046 Uiso 0.6 1 calc R . P C 1
C28 C 0.8366(9) 0.6687(2) 1.1462(7) 0.057(2) Uani 1 1 d . . . . .
H28 H 0.833034 0.681377 1.209234 0.068 Uiso 1 1 calc R . . . .
O42 O 1.2167(15) 0.7318(4) 0.4818(13) 0.096(3) Uani 0.5 1 d D U P A 1
C70 C 0.6993(10) 0.7321(2) 0.9004(8) 0.063(3) Uani 1 1 d . . . . .
H70 H 0.693398 0.747078 0.956838 0.076 Uiso 1 1 calc R . . . .
C83 C 0.5620(11) 0.4108(3) 1.1718(9) 0.067(3) Uani 1 1 d . . . . .
H83 H 0.557175 0.409238 1.246382 0.081 Uiso 1 1 calc R . . . .
C11 C 0.3517(10) 0.3677(4) 0.2615(8) 0.080(3) Uani 1 1 d . . . . .
H11 H 0.279503 0.362704 0.187809 0.096 Uiso 1 1 calc R . . . .
C14 C 0.7631(7) 0.4149(2) 0.5381(7) 0.0428(16) Uani 1 1 d . . . . .
H14A H 0.800637 0.399869 0.501558 0.051 Uiso 1 1 calc R . . . .
H14B H 0.711381 0.431101 0.474826 0.051 Uiso 1 1 calc R . . . .
C95 C 0.6530(18) 0.5574(3) 0.3838(16) 0.039(3) Uani 0.5 1 d . . P D 2
H95C H 0.571092 0.557788 0.380321 0.046 Uiso 0.5 1 calc R . P D 2
H95D H 0.645557 0.564343 0.303575 0.046 Uiso 0.5 1 calc DR . P D 2
O44 O 1.2898(17) 0.7542(5) 0.6799(15) 0.092(3) Uani 0.5 1 d D U P A 1
O43 O 1.3762(18) 0.7108(4) 0.6471(16) 0.086(3) Uani 0.5 1 d D U P A 1
O14 O 0.1891(10) 0.2459(3) 0.7117(12) 0.117(3) Uani 1 1 d . U . . .
O13 O 0.3662(11) 0.2572(3) 0.8844(9) 0.109(3) Uani 1 1 d . U . . .
O24 O 0.3088(12) 0.5820(3) -0.1262(10) 0.117(3) Uani 1 1 d . U . . .
C3 C 0.9774(9) 0.2671(2) 0.7814(10) 0.067(3) Uani 1 1 d . . . . .
H3 H 1.033737 0.251886 0.776435 0.080 Uiso 1 1 calc R . . . .
C87A C 0.3546(16) 0.4747(4) 0.5937(14) 0.044(3) Uani 0.5 1 d . U P D 1
H87A H 0.285427 0.460242 0.582868 0.052 Uiso 0.5 1 calc R . P D 1
H87B H 0.356508 0.494295 0.642635 0.052 Uiso 0.5 1 calc R . P D 1
C22 C 1.0975(8) 0.54118(17) 0.9468(7) 0.0447(16) Uani 1 1 d . . . . .
H22A H 1.094260 0.532080 1.019766 0.054 Uiso 1 1 calc R . . . .
H22B H 1.171357 0.555327 0.975398 0.054 Uiso 1 1 calc R . . . .
N300 N 0.0149(11) 0.2903(4) 0.1949(12) 0.102(4) Uani 1 1 d . . . . .
C302 C -0.005(2) 0.2881(5) 0.3922(19) 0.141(8) Uani 1 1 d . . . . .
H30A H -0.089359 0.283410 0.374110 0.211 Uiso 1 1 calc GR . . . .
H30B H 0.020682 0.309492 0.433945 0.211 Uiso 1 1 calc GR . . . .
H30C H 0.049664 0.270731 0.445185 0.211 Uiso 1 1 calc GR . . . .
O6 O 0.7099(10) 0.5263(2) 0.4203(9) 0.0392(19) Uani 0.5 1 d . U P D 2
C94 C 0.637(2) 0.5014(4) 0.3343(15) 0.059(5) Uani 0.5 1 d . . P D 2
H94C H 0.686056 0.480810 0.350629 0.071 Uiso 0.5 1 calc R . P D 2
H94D H 0.615616 0.508789 0.250066 0.071 Uiso 0.5 1 calc R . P D 2
C107 C 0.4182(14) 0.7082(3) 0.3393(11) 0.104(4) Uani 1 1 d . U . . .
H107 H 0.378926 0.728773 0.333898 0.125 Uiso 1 1 calc R . . . .
O12 O 0.3616(12) 0.2363(3) 0.6983(12) 0.121(3) Uani 1 1 d . U . . .
O32 O 0.9741(13) 0.4273(3) 1.3802(15) 0.085(4) Uani 0.6 1 d D U P B 1
C58 C 0.5535(14) 0.5474(3) 0.8766(14) 0.048(3) Uani 0.6 1 d . . P C 1
H58A H 0.515549 0.561342 0.915681 0.058 Uiso 0.6 1 calc R . P C 1
H58B H 0.494935 0.529737 0.828748 0.058 Uiso 0.6 1 calc R . P C 1
C88A C 0.3455(10) 0.4847(3) 0.4707(6) 0.046(3) Uani 0.5 1 d . U P D 1
C93A C 0.4473(9) 0.4966(3) 0.4625(7) 0.043(4) Uani 0.5 1 d G U P D 1
H93A H 0.523335 0.499345 0.534720 0.052 Uiso 0.5 1 calc R . P D 1
C92A C 0.4379(8) 0.5045(3) 0.3487(9) 0.047(3) Uani 0.5 1 d G U P D 1
C91A C 0.3268(10) 0.5004(3) 0.2431(7) 0.061(4) Uani 0.5 1 d G U P D 1
H91A H 0.320341 0.505795 0.165282 0.073 Uiso 0.5 1 calc R . P D 1
C90A C 0.2250(8) 0.4885(3) 0.2513(7) 0.059(3) Uani 0.5 1 d G U P D 1
H90A H 0.148960 0.485759 0.179063 0.070 Uiso 0.5 1 calc R . P D 1
C89A C 0.2343(9) 0.4807(3) 0.3651(9) 0.053(3) Uani 0.5 1 d G U P D 1
H89A H 0.164765 0.472516 0.370672 0.063 Uiso 0.5 1 calc R . P D 1
C88 C 0.4155(12) 0.4860(3) 0.4624(9) 0.053(5) Uani 0.5 1 d . . P D 2
C93 C 0.5227(10) 0.4936(3) 0.4565(7) 0.053(4) Uani 0.5 1 d G . P D 2
H93 H 0.596145 0.498136 0.529519 0.063 Uiso 0.5 1 calc R . P D 2
C92 C 0.5223(9) 0.4945(3) 0.3436(9) 0.042(3) Uani 0.5 1 d G . P D 2
C91 C 0.4148(11) 0.4879(4) 0.2367(7) 0.071(5) Uani 0.5 1 d G . P D 2
H91 H 0.414596 0.488550 0.159563 0.085 Uiso 0.5 1 calc R . P D 2
C90 C 0.3077(9) 0.4803(4) 0.2427(9) 0.084(7) Uani 0.5 1 d G . P D 2
H90 H 0.234218 0.475745 0.169624 0.101 Uiso 0.5 1 calc R . P D 2
C89 C 0.3080(10) 0.4793(4) 0.3555(12) 0.081(6) Uani 0.5 1 d G . P D 2
H89 H 0.234801 0.474136 0.359631 0.097 Uiso 0.5 1 calc R . P D 2
O41 O 1.4068(16) 0.7608(4) 0.5756(17) 0.096(3) Uani 0.5 1 d D U P A 1
C401 C 1.2161(13) 0.7114(3) 0.9306(9) 0.071(3) Uani 1 1 d . . . . .
C402 C 1.3374(13) 0.7118(3) 0.9301(13) 0.085(3) Uani 1 1 d . . . . .
H40A H 1.328648 0.723033 0.855977 0.127 Uiso 1 1 calc GR . . . .
H40B H 1.365366 0.689095 0.931310 0.127 Uiso 1 1 calc GR . . . .
H40C H 1.397698 0.723638 1.002761 0.127 Uiso 1 1 calc GR . . . .
Cl3A Cl 1.0660(8) 0.4115(3) 1.4148(7) 0.071(2) Uani 0.4 1 d D U P G 2
Cl4A Cl 1.3340(12) 0.7499(3) 0.5986(12) 0.0676(15) Uani 0.5 1 d D U P H 2
O41A O 1.4310(16) 0.7633(5) 0.7152(14) 0.110(4) Uani 0.5 1 d D U P H 2
O42A O 1.3345(17) 0.7673(4) 0.5052(14) 0.094(3) Uani 0.5 1 d D U P H 2
O33A O 1.078(2) 0.3940(6) 1.3231(19) 0.088(7) Uani 0.4 1 d D U P G 2
O31A O 1.1805(17) 0.4174(6) 1.5140(19) 0.092(8) Uani 0.4 1 d D U P G 2
C87 C 0.423(3) 0.4838(5) 0.586(2) 0.075(7) Uani 0.5 1 d . . P D 2
H87C H 0.467371 0.503473 0.633311 0.090 Uiso 0.5 1 calc R . P D 2
H87D H 0.338243 0.484882 0.575505 0.090 Uiso 0.5 1 calc R . P D 2
O32A O 0.993(2) 0.3928(7) 1.456(3) 0.119(10) Uani 0.4 1 d D U P G 2
O43A O 1.3564(18) 0.7155(3) 0.6026(16) 0.083(3) Uani 0.5 1 d D U P H 2
O44A O 1.2216(14) 0.7551(5) 0.5979(18) 0.096(3) Uani 0.5 1 d D U P H 2
O3A O 0.9122(13) 0.4444(4) 1.0027(14) 0.039(3) Uani 0.4 1 d . U P C 2
C51A C 0.9681(19) 0.4727(5) 1.0762(19) 0.052(4) Uani 0.4 1 d . U P C 2
H51C H 1.022591 0.483210 1.047402 0.063 Uiso 0.4 1 calc R . P C 2
H51D H 1.019676 0.465556 1.162097 0.063 Uiso 0.4 1 calc R . P C 2
C52A C 0.8779(17) 0.4974(4) 1.073(2) 0.037(5) Uani 0.4 1 d . U P C 2
C53A C 0.8963(17) 0.5119(5) 1.1823(17) 0.047(5) Uani 0.4 1 d G U P C 2
H53A H 0.966903 0.506402 1.256721 0.057 Uiso 0.4 1 calc R . P C 2
C54A C 0.811(2) 0.5344(5) 1.1828(16) 0.038(5) Uani 0.4 1 d G U P C 2
H54A H 0.823799 0.544303 1.257558 0.046 Uiso 0.4 1 calc R . P C 2
C55A C 0.7079(17) 0.5424(4) 1.074(2) 0.034(5) Uani 0.4 1 d G U P C 2
H55A H 0.649829 0.557773 1.074139 0.041 Uiso 0.4 1 calc R . P C 2
C56A C 0.6896(17) 0.5279(5) 0.9643(16) 0.029(5) Uani 0.4 1 d G U P C 2
C57A C 0.775(2) 0.5054(5) 0.9638(17) 0.030(5) Uani 0.4 1 d G U P C 2
H57A H 0.762063 0.495438 0.889042 0.035 Uiso 0.4 1 calc R . P C 2
C58A C 0.585(2) 0.5377(5) 0.839(2) 0.048(4) Uani 0.4 1 d . U P C 2
H58C H 0.581841 0.521310 0.778179 0.058 Uiso 0.4 1 calc R . P C 2
H58D H 0.506739 0.535636 0.843611 0.058 Uiso 0.4 1 calc R . P C 2
O34A O 1.004(2) 0.4417(5) 1.371(2) 0.114(9) Uani 0.4 1 d D U P G 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn2 N7 2.169(7) . ?
Zn2 N12 2.161(7) . ?
Zn2 N00B 2.140(6) . ?
Zn2 N11 2.187(6) . ?
Zn2 N8 2.136(7) . ?
Zn2 N3 2.190(6) . ?
Zn1 N6 2.162(6) . ?
Zn1 N1 2.135(7) . ?
Zn1 N2 2.146(5) . ?
Zn1 N5 2.128(6) . ?
Zn1 N10 2.201(6) . ?
Zn1 N9 2.132(6) . ?
Cl20 O22 1.406(9) . ?
Cl20 O21 1.439(8) . ?
Cl20 O23 1.391(11) . ?
Cl20 O24 1.433(9) . ?
Cl10 O11 1.587(12) . ?
Cl10 O14 1.402(10) . ?
Cl10 O13 1.374(10) . ?
Cl10 O12 1.310(10) . ?
Cl40 O42 1.464(17) . ?
Cl40 O44 1.351(16) . ?
Cl40 O43 1.570(16) . ?
Cl40 O41 1.331(15) . ?
Cl30 O34 1.425(12) . ?
Cl30 O33 1.443(11) . ?
Cl30 O31 1.399(11) . ?
Cl30 O32 1.423(11) . ?
N7 C60 1.470(9) . ?
N7 C67 1.288(9) . ?
N6 C43 1.469(10) . ?
N6 C42 1.274(10) . ?
N12 C104 1.353(11) . ?
N12 C108 1.318(15) . ?
N1 C1 1.328(10) . ?
N1 C5 1.353(11) . ?
N00B C72 1.343(11) . ?
N00B C68 1.320(11) . ?
N11 C96 1.495(13) . ?
N11 C103 1.288(13) . ?
O1 C15 1.431(10) . ?
O1 C14 1.427(9) . ?
O2 C23 1.402(8) . ?
O2 C22 1.432(9) . ?
N2 C6 1.288(9) . ?
N2 C7 1.500(8) . ?
N5 C37 1.325(10) . ?
N5 C41 1.357(10) . ?
C102 H102 0.9500 . ?
C102 C101 1.33(2) . ?
C102 C97 1.399(18) . ?
N10 C79 1.493(8) . ?
N10 C78 1.274(10) . ?
C35 H35 0.9500 . ?
C35 C34 1.379(15) . ?
C35 C36 1.360(14) . ?
O4 C59 1.426(10) . ?
O4 C58 1.484(13) . ?
O4 C58A 1.32(2) . ?
C84 H84 0.9500 . ?
C84 C85 1.357(12) . ?
C84 C83 1.373(14) . ?
N8 C32 1.357(11) . ?
N8 C36 1.325(10) . ?
C25 C26 1.394(11) . ?
C25 C30 1.405(12) . ?
C25 C24 1.521(9) . ?
O5 C86 1.392(10) . ?
O5 C87A 1.570(18) . ?
O5 C87 1.404(18) . ?
C26 H26 0.9500 . ?
C26 C27 1.377(11) . ?
C4 H4 0.9500 . ?
C4 C5 1.383(11) . ?
C4 C3 1.399(14) . ?
C47 H47 0.9500 . ?
C47 C48 1.311(15) . ?
C47 C46 1.423(15) . ?
C10 H10 0.9500 . ?
C10 C9 1.372(12) . ?
C10 C11 1.416(17) . ?
C32 C33 1.363(11) . ?
C32 C31 1.476(9) . ?
C6 H6 0.9500 . ?
C6 C5 1.477(11) . ?
C74 H74 0.9500 . ?
C74 C75 1.350(14) . ?
C74 C73 1.403(12) . ?
N9 C77 1.338(10) . ?
N9 C73 1.345(10) . ?
C60 H60 1.0000 . ?
C60 C61 1.513(9) . ?
C60 C59 1.535(11) . ?
C82 H82 0.9500 . ?
C82 C81 1.385(11) . ?
C82 C83 1.386(14) . ?
C48 H48 0.9500 . ?
C48 C49 1.430(12) . ?
C79 H79 1.0000 . ?
C79 C80 1.525(9) . ?
C79 C86 1.532(10) . ?
C19 H19 0.9500 . ?
C19 C20 1.412(11) . ?
C19 C18 1.371(12) . ?
C72 H72 0.9500 . ?
C72 C71 1.401(11) . ?
C78 H78 0.9500 . ?
C78 C77 1.477(10) . ?
C66 H66 0.9500 . ?
C66 C61 1.390(10) . ?
C66 C65 1.396(11) . ?
C30 H30 0.9500 . ?
C30 C29 1.407(11) . ?
C52 C53 1.33(2) . ?
C52 C57 1.42(2) . ?
C52 C51 1.50(2) . ?
C38 H38 0.9500 . ?
C38 C39 1.385(13) . ?
C38 C37 1.409(11) . ?
C56 C57 1.40(3) . ?
C56 C55 1.42(4) . ?
C56 C58 1.46(3) . ?
C61 C62 1.406(10) . ?
C81 H81 0.9500 . ?
C81 C80 1.380(11) . ?
C68 C67 1.490(11) . ?
C68 C69 1.393(10) . ?
C8 C9 1.381(12) . ?
C8 C7 1.534(9) . ?
C8 C13 1.408(11) . ?
C67 H67 0.9500 . ?
C17 H17 0.9500 . ?
C17 C18 1.404(15) . ?
C17 C16 1.350(13) . ?
C20 C21 1.393(11) . ?
C20 C22 1.491(10) . ?
C1 H1 0.9500 . ?
C1 C2 1.381(13) . ?
C34 H34 0.9500 . ?
C34 C33 1.392(12) . ?
C76 H76 0.9500 . ?
C76 C77 1.378(11) . ?
C76 C75 1.382(13) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.539(11) . ?
C95A H95A 0.9900 . ?
C95A H95B 0.9900 . ?
C95A O6A 1.383(19) . ?
C95A C96 1.44(2) . ?
C104 C105 1.411(13) . ?
C104 C103 1.409(15) . ?
C62 H62 0.9500 . ?
C62 C63 1.370(13) . ?
C49 H49 0.9500 . ?
C49 C44 1.393(10) . ?
C29 H29 0.9500 . ?
C29 C28 1.372(13) . ?
C101 H101 0.9500 . ?
C101 C100 1.395(15) . ?
C39 H39 0.9500 . ?
C39 C40 1.382(13) . ?
C99 H99 0.9500 . ?
C99 C98 1.382(15) . ?
C99 C100 1.410(17) . ?
C97 C98 1.406(11) . ?
C97 C96 1.485(17) . ?
C33 H33 0.9500 . ?
C71 H71 0.9500 . ?
C71 C70 1.324(15) . ?
C43 H43 1.0000 . ?
C43 C44 1.545(10) . ?
C43 C50 1.532(11) . ?
C44 C45 1.390(12) . ?
C108 H108 0.9500 . ?
C108 C107 1.413(14) . ?
C45 H45 0.9500 . ?
C45 C46 1.342(13) . ?
C9 H9 0.9500 . ?
C24 H24 1.0000 . ?
C24 N3 1.466(9) . ?
C75 H75 0.9500 . ?
C37 H37 0.9500 . ?
C27 H27 0.9500 . ?
C27 C28 1.387(14) . ?
C42 H42 0.9500 . ?
C42 C41 1.468(11) . ?
C12 H12 0.9500 . ?
C12 C13 1.409(14) . ?
C12 C11 1.349(18) . ?
C65 H65 0.9500 . ?
C65 C64 1.407(12) . ?
C7 H7 1.0000 . ?
C7 C14 1.501(11) . ?
C80 C85 1.397(11) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C50 H50C 0.9900 . ?
C50 H50D 0.9900 . ?
C50 O3 1.433(13) . ?
C50 O3A 1.490(18) . ?
O3 C51 1.412(14) . ?
C36 H36 0.9500 . ?
N400 C401 1.121(17) . ?
C69 H69 0.9500 . ?
C69 C70 1.384(15) . ?
C98 H98 0.9500 . ?
C73 H73 0.9500 . ?
C21 H21 0.9500 . ?
C21 C16 1.389(11) . ?
C64 H64 0.9500 . ?
C64 C63 1.378(14) . ?
C105 H105 0.9500 . ?
C105 C106 1.385(19) . ?
C13 H13 0.9500 . ?
C2 H2 0.9500 . ?
C2 C3 1.397(16) . ?
N3 C31 1.287(11) . ?
C46 H46 0.9500 . ?
O6A C94A 1.465(18) . ?
C86 H86A 0.9900 . ?
C86 H86B 0.9900 . ?
C100 H100 0.9500 . ?
C31 H31 0.9500 . ?
C94A H94A 0.9900 . ?
C94A H94B 0.9900 . ?
C94A C92A 1.423(18) . ?
C41 C40 1.380(11) . ?
C53 H53 0.9500 . ?
C53 C54 1.35(3) . ?
C301 N300 1.15(2) . ?
C301 C302 1.40(3) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.512(12) . ?
C54 H54 0.9500 . ?
C54 C55 1.37(4) . ?
C57 H57 0.9500 . ?
C63 H63 0.9500 . ?
C96 H96 1.0000 . ?
C96 H96A 1.0000 . ?
C96 C95 1.660(19) . ?
C40 H40 0.9500 . ?
C18 H18 0.9500 . ?
C55 H55 0.9500 . ?
C85 H85 0.9500 . ?
C106 H106 0.9500 . ?
C106 C107 1.303(19) . ?
C103 H103 0.9500 . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C28 H28 0.9500 . ?
C70 H70 0.9500 . ?
C83 H83 0.9500 . ?
C11 H11 0.9500 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C95 H95C 0.9900 . ?
C95 H95D 0.9900 . ?
C95 O6 1.408(16) . ?
C3 H3 0.9500 . ?
C87A H87A 0.9900 . ?
C87A H87B 0.9900 . ?
C87A C88A 1.522(16) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C302 H30A 0.9800 . ?
C302 H30B 0.9800 . ?
C302 H30C 0.9800 . ?
O6 C94 1.433(19) . ?
C94 H94C 0.9900 . ?
C94 H94D 0.9900 . ?
C94 C92 1.50(2) . ?
C107 H107 0.9500 . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C88A C93A 1.3900 . ?
C88A C89A 1.3900 . ?
C93A H93A 0.9500 . ?
C93A C92A 1.3900 . ?
C92A C91A 1.3900 . ?
C91A H91A 0.9500 . ?
C91A C90A 1.3900 . ?
C90A H90A 0.9500 . ?
C90A C89A 1.3900 . ?
C89A H89A 0.9500 . ?
C88 C93 1.3900 . ?
C88 C89 1.3900 . ?
C88 C87 1.48(2) . ?
C93 H93 0.9500 . ?
C93 C92 1.3900 . ?
C92 C91 1.3900 . ?
C91 H91 0.9500 . ?
C91 C90 1.3900 . ?
C90 H90 0.9500 . ?
C90 C89 1.3900 . ?
C89 H89 0.9500 . ?
C401 C402 1.497(19) . ?
C402 H40A 0.9800 . ?
C402 H40B 0.9800 . ?
C402 H40C 0.9800 . ?
Cl3A O33A 1.398(15) . ?
Cl3A O31A 1.389(16) . ?
Cl3A O32A 1.440(17) . ?
Cl3A O34A 1.408(16) . ?
Cl4A O41A 1.477(17) . ?
Cl4A O42A 1.351(14) . ?
Cl4A O43A 1.414(15) . ?
Cl4A O44A 1.396(16) . ?
C87 H87C 0.9900 . ?
C87 H87D 0.9900 . ?
O3A C51A 1.42(2) . ?
C51A H51C 0.9900 . ?
C51A H51D 0.9900 . ?
C51A C52A 1.48(2) . ?
C52A C53A 1.3900 . ?
C52A C57A 1.3900 . ?
C53A H53A 0.9500 . ?
C53A C54A 1.3900 . ?
C54A H54A 0.9500 . ?
C54A C55A 1.3900 . ?
C55A H55A 0.9500 . ?
C55A C56A 1.3900 . ?
C56A C57A 1.3900 . ?
C56A C58A 1.53(3) . ?
C57A H57A 0.9500 . ?
C58A H58C 0.9900 . ?
C58A H58D 0.9900 . ?

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
N7 Zn2 N11 94.3(2) . . ?
N7 Zn2 N3 93.1(2) . . ?
N12 Zn2 N7 90.5(3) . . ?
N12 Zn2 N11 76.9(3) . . ?
N12 Zn2 N3 174.8(3) . . ?
N00B Zn2 N7 77.3(3) . . ?
N00B Zn2 N12 92.4(3) . . ?
N00B Zn2 N11 166.5(3) . . ?
N00B Zn2 N3 92.0(2) . . ?
N11 Zn2 N3 99.1(3) . . ?
N8 Zn2 N7 170.0(2) . . ?
N8 Zn2 N12 98.9(3) . . ?
N8 Zn2 N00B 98.6(3) . . ?
N8 Zn2 N11 91.3(2) . . ?
N8 Zn2 N3 77.9(2) . . ?
N6 Zn1 N10 97.1(2) . . ?
N1 Zn1 N6 91.6(2) . . ?
N1 Zn1 N2 77.3(2) . . ?
N1 Zn1 N10 168.8(2) . . ?
N2 Zn1 N6 93.2(2) . . ?
N2 Zn1 N10 95.2(2) . . ?
N5 Zn1 N6 77.6(2) . . ?
N5 Zn1 N1 97.0(2) . . ?
N5 Zn1 N2 169.1(2) . . ?
N5 Zn1 N10 91.7(2) . . ?
N5 Zn1 N9 98.8(2) . . ?
N9 Zn1 N6 172.8(3) . . ?
N9 Zn1 N1 94.9(2) . . ?
N9 Zn1 N2 91.0(2) . . ?
N9 Zn1 N10 76.7(2) . . ?
O22 Cl20 O21 109.1(5) . . ?
O22 Cl20 O24 105.9(6) . . ?
O23 Cl20 O22 108.4(8) . . ?
O23 Cl20 O21 110.6(5) . . ?
O23 Cl20 O24 116.7(8) . . ?
O24 Cl20 O21 106.0(6) . . ?
O14 Cl10 O11 99.5(8) . . ?
O13 Cl10 O11 94.9(7) . . ?
O13 Cl10 O14 109.9(6) . . ?
O12 Cl10 O11 106.5(7) . . ?
O12 Cl10 O14 111.3(8) . . ?
O12 Cl10 O13 129.0(9) . . ?
O42 Cl40 O43 94.9(11) . . ?
O44 Cl40 O42 113.4(14) . . ?
O44 Cl40 O43 96.7(13) . . ?
O41 Cl40 O42 116.7(14) . . ?
O41 Cl40 O44 122.5(15) . . ?
O41 Cl40 O43 105.2(14) . . ?
O34 Cl30 O33 106.4(8) . . ?
O31 Cl30 O34 109.7(9) . . ?
O31 Cl30 O33 109.3(8) . . ?
O31 Cl30 O32 111.8(9) . . ?
O32 Cl30 O34 108.6(9) . . ?
O32 Cl30 O33 110.8(9) . . ?
C60 N7 Zn2 123.2(5) . . ?
C67 N7 Zn2 113.7(5) . . ?
C67 N7 C60 122.9(7) . . ?
C43 N6 Zn1 125.1(5) . . ?
C42 N6 Zn1 113.7(5) . . ?
C42 N6 C43 121.2(7) . . ?
C104 N12 Zn2 112.0(7) . . ?
C108 N12 Zn2 127.4(6) . . ?
C108 N12 C104 119.5(8) . . ?
C1 N1 Zn1 127.8(6) . . ?
C1 N1 C5 117.7(7) . . ?
C5 N1 Zn1 114.4(5) . . ?
C72 N00B Zn2 126.5(6) . . ?
C68 N00B Zn2 114.1(5) . . ?
C68 N00B C72 119.2(7) . . ?
C96 N11 Zn2 127.0(6) . . ?
C103 N11 Zn2 112.3(6) . . ?
C103 N11 C96 120.7(8) . . ?
C14 O1 C15 111.4(6) . . ?
C23 O2 C22 109.6(5) . . ?
C6 N2 Zn1 114.3(5) . . ?
C6 N2 C7 120.5(6) . . ?
C7 N2 Zn1 125.0(4) . . ?
C37 N5 Zn1 128.0(5) . . ?
C37 N5 C41 118.7(6) . . ?
C41 N5 Zn1 112.9(5) . . ?
C101 C102 H102 119.1 . . ?
C101 C102 C97 121.7(9) . . ?
C97 C102 H102 119.1 . . ?
C79 N10 Zn1 125.5(5) . . ?
C78 N10 Zn1 112.7(5) . . ?
C78 N10 C79 121.8(6) . . ?
C34 C35 H35 121.1 . . ?
C36 C35 H35 121.1 . . ?
C36 C35 C34 117.8(7) . . ?
C59 O4 C58 108.8(8) . . ?
C58A O4 C59 120.4(12) . . ?
C85 C84 H84 119.4 . . ?
C85 C84 C83 121.1(9) . . ?
C83 C84 H84 119.4 . . ?
C32 N8 Zn2 113.2(5) . . ?
C36 N8 Zn2 128.9(6) . . ?
C36 N8 C32 117.1(8) . . ?
C26 C25 C30 118.6(7) . . ?
C26 C25 C24 122.3(7) . . ?
C30 C25 C24 118.7(7) . . ?
C86 O5 C87A 99.1(8) . . ?
C86 O5 C87 125.2(10) . . ?
C25 C26 H26 119.6 . . ?
C27 C26 C25 120.7(8) . . ?
C27 C26 H26 119.6 . . ?
C5 C4 H4 121.1 . . ?
C5 C4 C3 117.7(9) . . ?
C3 C4 H4 121.1 . . ?
C48 C47 H47 120.0 . . ?
C48 C47 C46 120.0(9) . . ?
C46 C47 H47 120.0 . . ?
C9 C10 H10 121.0 . . ?
C9 C10 C11 118.1(10) . . ?
C11 C10 H10 121.0 . . ?
N8 C32 C33 122.9(7) . . ?
N8 C32 C31 115.9(7) . . ?
C33 C32 C31 121.2(8) . . ?
N2 C6 H6 120.6 . . ?
N2 C6 C5 118.9(7) . . ?
C5 C6 H6 120.6 . . ?
C75 C74 H74 120.7 . . ?
C75 C74 C73 118.6(8) . . ?
C73 C74 H74 120.7 . . ?
C77 N9 Zn1 114.7(5) . . ?
C77 N9 C73 118.0(7) . . ?
C73 N9 Zn1 126.2(6) . . ?
N7 C60 H60 106.6 . . ?
N7 C60 C61 111.1(5) . . ?
N7 C60 C59 115.4(6) . . ?
C61 C60 H60 106.6 . . ?
C61 C60 C59 110.0(7) . . ?
C59 C60 H60 106.6 . . ?
C81 C82 H82 120.4 . . ?
C81 C82 C83 119.3(8) . . ?
C83 C82 H82 120.4 . . ?
C47 C48 H48 118.8 . . ?
C47 C48 C49 122.3(9) . . ?
C49 C48 H48 118.8 . . ?
N10 C79 H79 109.1 . . ?
N10 C79 C80 110.0(5) . . ?
N10 C79 C86 114.2(6) . . ?
C80 C79 H79 109.1 . . ?
C80 C79 C86 105.3(6) . . ?
C86 C79 H79 109.1 . . ?
C20 C19 H19 119.9 . . ?
C18 C19 H19 119.9 . . ?
C18 C19 C20 120.2(8) . . ?
N00B C72 H72 119.7 . . ?
N00B C72 C71 120.6(9) . . ?
C71 C72 H72 119.7 . . ?
N10 C78 H78 120.1 . . ?
N10 C78 C77 119.8(6) . . ?
C77 C78 H78 120.1 . . ?
C61 C66 H66 120.4 . . ?
C61 C66 C65 119.2(7) . . ?
C65 C66 H66 120.4 . . ?
C25 C30 H30 120.1 . . ?
C25 C30 C29 119.8(8) . . ?
C29 C30 H30 120.1 . . ?
C53 C52 C57 117.6(16) . . ?
C53 C52 C51 122.4(18) . . ?
C57 C52 C51 119.9(17) . . ?
C39 C38 H38 121.3 . . ?
C39 C38 C37 117.5(8) . . ?
C37 C38 H38 121.3 . . ?
C57 C56 C55 116(2) . . ?
C57 C56 C58 121(2) . . ?
C55 C56 C58 123(2) . . ?
C66 C61 C60 122.2(7) . . ?
C66 C61 C62 120.2(7) . . ?
C62 C61 C60 117.6(7) . . ?
C82 C81 H81 119.4 . . ?
C80 C81 C82 121.1(8) . . ?
C80 C81 H81 119.4 . . ?
N00B C68 C67 116.8(6) . . ?
N00B C68 C69 121.7(8) . . ?
C69 C68 C67 121.5(8) . . ?
C9 C8 C7 117.9(7) . . ?
C9 C8 C13 119.4(7) . . ?
C13 C8 C7 122.5(7) . . ?
N7 C67 C68 118.0(7) . . ?
N7 C67 H67 121.0 . . ?
C68 C67 H67 121.0 . . ?
C18 C17 H17 119.8 . . ?
C16 C17 H17 119.8 . . ?
C16 C17 C18 120.3(8) . . ?
C19 C20 C22 118.2(7) . . ?
C21 C20 C19 118.9(7) . . ?
C21 C20 C22 122.9(7) . . ?
N1 C1 H1 118.3 . . ?
N1 C1 C2 123.5(9) . . ?
C2 C1 H1 118.3 . . ?
C35 C34 H34 120.2 . . ?
C35 C34 C33 119.6(8) . . ?
C33 C34 H34 120.2 . . ?
C77 C76 H76 121.3 . . ?
C77 C76 C75 117.4(8) . . ?
C75 C76 H76 121.3 . . ?
O2 C23 H23A 109.6 . . ?
O2 C23 H23B 109.6 . . ?
O2 C23 C24 110.3(6) . . ?
H23A C23 H23B 108.1 . . ?
C24 C23 H23A 109.6 . . ?
C24 C23 H23B 109.6 . . ?
H95A C95A H95B 108.8 . . ?
O6A C95A H95A 110.6 . . ?
O6A C95A H95B 110.6 . . ?
O6A C95A C96 105.6(12) . . ?
C96 C95A H95A 110.6 . . ?
C96 C95A H95B 110.6 . . ?
N12 C104 C105 120.3(10) . . ?
N12 C104 C103 118.0(8) . . ?
C103 C104 C105 121.4(9) . . ?
C61 C62 H62 120.1 . . ?
C63 C62 C61 119.9(8) . . ?
C63 C62 H62 120.1 . . ?
C48 C49 H49 121.5 . . ?
C44 C49 C48 117.0(9) . . ?
C44 C49 H49 121.5 . . ?
N1 C5 C4 123.5(8) . . ?
N1 C5 C6 115.0(6) . . ?
C4 C5 C6 121.5(8) . . ?
C30 C29 H29 119.8 . . ?
C28 C29 C30 120.4(8) . . ?
C28 C29 H29 119.8 . . ?
C102 C101 H101 119.2 . . ?
C102 C101 C100 121.6(13) . . ?
C100 C101 H101 119.2 . . ?
C38 C39 H39 120.4 . . ?
C40 C39 C38 119.3(8) . . ?
C40 C39 H39 120.4 . . ?
C98 C99 H99 120.4 . . ?
C98 C99 C100 119.1(9) . . ?
C100 C99 H99 120.4 . . ?
C102 C97 C98 117.6(10) . . ?
C102 C97 C96 121.8(9) . . ?
C98 C97 C96 120.4(11) . . ?
C32 C33 C34 118.1(8) . . ?
C32 C33 H33 121.0 . . ?
C34 C33 H33 121.0 . . ?
C72 C71 H71 119.8 . . ?
C70 C71 C72 120.3(9) . . ?
C70 C71 H71 119.8 . . ?
N6 C43 H43 106.9 . . ?
N6 C43 C44 111.1(6) . . ?
N6 C43 C50 116.7(7) . . ?
C44 C43 H43 106.9 . . ?
C50 C43 H43 106.9 . . ?
C50 C43 C44 107.9(6) . . ?
C49 C44 C43 120.1(8) . . ?
C45 C44 C49 119.7(8) . . ?
C45 C44 C43 120.1(7) . . ?
N12 C108 H108 120.1 . . ?
N12 C108 C107 119.7(11) . . ?
C107 C108 H108 120.1 . . ?
N9 C77 C78 115.6(6) . . ?
N9 C77 C76 123.5(7) . . ?
C76 C77 C78 120.8(7) . . ?
C44 C45 H45 119.2 . . ?
C46 C45 C44 121.7(9) . . ?
C46 C45 H45 119.2 . . ?
C10 C9 C8 122.1(9) . . ?
C10 C9 H9 118.9 . . ?
C8 C9 H9 118.9 . . ?
C25 C24 C23 107.3(6) . . ?
C25 C24 H24 108.0 . . ?
C23 C24 H24 108.0 . . ?
N3 C24 C25 110.9(6) . . ?
N3 C24 C23 114.5(6) . . ?
N3 C24 H24 108.0 . . ?
C74 C75 C76 120.7(8) . . ?
C74 C75 H75 119.6 . . ?
C76 C75 H75 119.6 . . ?
N5 C37 C38 123.2(8) . . ?
N5 C37 H37 118.4 . . ?
C38 C37 H37 118.4 . . ?
C26 C27 H27 119.6 . . ?
C26 C27 C28 120.9(8) . . ?
C28 C27 H27 119.6 . . ?
N6 C42 H42 120.6 . . ?
N6 C42 C41 118.9(7) . . ?
C41 C42 H42 120.6 . . ?
C13 C12 H12 119.6 . . ?
C11 C12 H12 119.6 . . ?
C11 C12 C13 120.9(10) . . ?
C66 C65 H65 120.0 . . ?
C66 C65 C64 120.1(8) . . ?
C64 C65 H65 120.0 . . ?
N2 C7 C8 108.0(5) . . ?
N2 C7 H7 106.3 . . ?
N2 C7 C14 118.7(6) . . ?
C8 C7 H7 106.3 . . ?
C14 C7 C8 110.6(6) . . ?
C14 C7 H7 106.3 . . ?
C81 C80 C79 119.4(7) . . ?
C81 C80 C85 118.4(7) . . ?
C85 C80 C79 122.1(7) . . ?
C43 C50 H50A 108.1 . . ?
C43 C50 H50B 108.1 . . ?
C43 C50 H50C 112.0 . . ?
C43 C50 H50D 112.0 . . ?
H50A C50 H50B 107.3 . . ?
H50C C50 H50D 109.7 . . ?
O3 C50 C43 116.8(8) . . ?
O3 C50 H50A 108.1 . . ?
O3 C50 H50B 108.1 . . ?
O3A C50 C43 98.7(9) . . ?
O3A C50 H50C 112.0 . . ?
O3A C50 H50D 112.0 . . ?
C51 O3 C50 109.6(9) . . ?
C35 C36 H36 117.8 . . ?
N8 C36 C35 124.4(9) . . ?
N8 C36 H36 117.8 . . ?
C68 C69 H69 120.6 . . ?
C70 C69 C68 118.8(9) . . ?
C70 C69 H69 120.6 . . ?
C99 C98 C97 121.2(10) . . ?
C99 C98 H98 119.4 . . ?
C97 C98 H98 119.4 . . ?
C74 C73 H73 119.2 . . ?
N9 C73 C74 121.6(9) . . ?
N9 C73 H73 119.2 . . ?
C20 C21 H21 120.1 . . ?
C16 C21 C20 119.8(8) . . ?
C16 C21 H21 120.1 . . ?
C65 C64 H64 120.2 . . ?
C63 C64 C65 119.6(8) . . ?
C63 C64 H64 120.2 . . ?
C104 C105 H105 120.1 . . ?
C106 C105 C104 119.8(10) . . ?
C106 C105 H105 120.1 . . ?
C8 C13 C12 118.3(10) . . ?
C8 C13 H13 120.8 . . ?
C12 C13 H13 120.8 . . ?
C1 C2 H2 120.7 . . ?
C1 C2 C3 118.6(9) . . ?
C3 C2 H2 120.7 . . ?
C24 N3 Zn2 125.7(5) . . ?
C31 N3 Zn2 111.9(5) . . ?
C31 N3 C24 122.4(6) . . ?
C47 C46 H46 120.4 . . ?
C45 C46 C47 119.2(10) . . ?
C45 C46 H46 120.4 . . ?
C95A O6A C94A 113.0(12) . . ?
O5 C86 C79 111.3(6) . . ?
O5 C86 H86A 109.4 . . ?
O5 C86 H86B 109.4 . . ?
C79 C86 H86A 109.4 . . ?
C79 C86 H86B 109.4 . . ?
H86A C86 H86B 108.0 . . ?
C101 C100 C99 118.7(12) . . ?
C101 C100 H100 120.7 . . ?
C99 C100 H100 120.7 . . ?
C32 C31 H31 119.9 . . ?
N3 C31 C32 120.2(7) . . ?
N3 C31 H31 119.9 . . ?
O6A C94A H94A 109.4 . . ?
O6A C94A H94B 109.4 . . ?
H94A C94A H94B 108.0 . . ?
C92A C94A O6A 111.0(12) . . ?
C92A C94A H94A 109.4 . . ?
C92A C94A H94B 109.4 . . ?
N5 C41 C42 116.4(6) . . ?
N5 C41 C40 121.3(7) . . ?
C40 C41 C42 122.3(7) . . ?
C52 C53 H53 119.2 . . ?
C52 C53 C54 121.7(16) . . ?
C54 C53 H53 119.2 . . ?
N300 C301 C302 177.1(18) . . ?
O1 C15 H15A 109.5 . . ?
O1 C15 H15B 109.5 . . ?
O1 C15 C16 110.5(7) . . ?
H15A C15 H15B 108.1 . . ?
C16 C15 H15A 109.5 . . ?
C16 C15 H15B 109.5 . . ?
C53 C54 H54 118.7 . . ?
C53 C54 C55 122.6(19) . . ?
C55 C54 H54 118.7 . . ?
C52 C57 H57 118.6 . . ?
C56 C57 C52 122.8(16) . . ?
C56 C57 H57 118.6 . . ?
C62 C63 C64 121.0(9) . . ?
C62 C63 H63 119.5 . . ?
C64 C63 H63 119.5 . . ?
N11 C96 H96 104.1 . . ?
N11 C96 H96A 108.4 . . ?
N11 C96 C95 103.4(10) . . ?
C95A C96 N11 131.1(13) . . ?
C95A C96 C97 98.8(9) . . ?
C95A C96 H96 104.1 . . ?
C97 C96 N11 111.9(7) . . ?
C97 C96 H96 104.1 . . ?
C97 C96 H96A 108.4 . . ?
C97 C96 C95 115.9(9) . . ?
C95 C96 H96A 108.4 . . ?
C39 C40 H40 120.0 . . ?
C41 C40 C39 120.0(8) . . ?
C41 C40 H40 120.0 . . ?
C19 C18 C17 119.8(9) . . ?
C19 C18 H18 120.1 . . ?
C17 C18 H18 120.1 . . ?
C56 C55 H55 120.3 . . ?
C54 C55 C56 119(2) . . ?
C54 C55 H55 120.3 . . ?
C84 C85 C80 120.5(8) . . ?
C84 C85 H85 119.8 . . ?
C80 C85 H85 119.8 . . ?
C17 C16 C21 121.0(8) . . ?
C17 C16 C15 121.1(8) . . ?
C21 C16 C15 117.9(8) . . ?
C105 C106 H106 121.3 . . ?
C107 C106 C105 117.3(10) . . ?
C107 C106 H106 121.3 . . ?
N11 C103 C104 120.6(7) . . ?
N11 C103 H103 119.7 . . ?
C104 C103 H103 119.7 . . ?
O4 C59 C60 108.5(7) . . ?
O4 C59 H59A 110.0 . . ?
O4 C59 H59B 110.0 . . ?
C60 C59 H59A 110.0 . . ?
C60 C59 H59B 110.0 . . ?
H59A C59 H59B 108.4 . . ?
C52 C51 H51A 110.0 . . ?
C52 C51 H51B 110.0 . . ?
O3 C51 C52 108.5(11) . . ?
O3 C51 H51A 110.0 . . ?
O3 C51 H51B 110.0 . . ?
H51A C51 H51B 108.4 . . ?
C29 C28 C27 119.5(7) . . ?
C29 C28 H28 120.2 . . ?
C27 C28 H28 120.2 . . ?
C71 C70 C69 119.3(8) . . ?
C71 C70 H70 120.4 . . ?
C69 C70 H70 120.4 . . ?
C84 C83 C82 119.6(8) . . ?
C84 C83 H83 120.2 . . ?
C82 C83 H83 120.2 . . ?
C10 C11 H11 119.5 . . ?
C12 C11 C10 121.0(9) . . ?
C12 C11 H11 119.5 . . ?
O1 C14 C7 108.9(6) . . ?
O1 C14 H14A 109.9 . . ?
O1 C14 H14B 109.9 . . ?
C7 C14 H14A 109.9 . . ?
C7 C14 H14B 109.9 . . ?
H14A C14 H14B 108.3 . . ?
C96 C95 H95C 111.9 . . ?
C96 C95 H95D 111.9 . . ?
H95C C95 H95D 109.6 . . ?
O6 C95 C96 99.6(13) . . ?
O6 C95 H95C 111.9 . . ?
O6 C95 H95D 111.9 . . ?
C4 C3 H3 120.5 . . ?
C2 C3 C4 119.0(9) . . ?
C2 C3 H3 120.5 . . ?
O5 C87A H87A 111.4 . . ?
O5 C87A H87B 111.4 . . ?
H87A C87A H87B 109.2 . . ?
C88A C87A O5 102.0(11) . . ?
C88A C87A H87A 111.4 . . ?
C88A C87A H87B 111.4 . . ?
O2 C22 C20 110.2(6) . . ?
O2 C22 H22A 109.6 . . ?
O2 C22 H22B 109.6 . . ?
C20 C22 H22A 109.6 . . ?
C20 C22 H22B 109.6 . . ?
H22A C22 H22B 108.1 . . ?
C301 C302 H30A 109.5 . . ?
C301 C302 H30B 109.5 . . ?
C301 C302 H30C 109.5 . . ?
H30A C302 H30B 109.5 . . ?
H30A C302 H30C 109.5 . . ?
H30B C302 H30C 109.5 . . ?
C95 O6 C94 110.3(13) . . ?
O6 C94 H94C 109.4 . . ?
O6 C94 H94D 109.4 . . ?
O6 C94 C92 111.0(12) . . ?
H94C C94 H94D 108.0 . . ?
C92 C94 H94C 109.4 . . ?
C92 C94 H94D 109.4 . . ?
C108 C107 H107 118.4 . . ?
C106 C107 C108 123.3(14) . . ?
C106 C107 H107 118.4 . . ?
O4 C58 H58A 110.8 . . ?
O4 C58 H58B 110.8 . . ?
C56 C58 O4 104.6(15) . . ?
C56 C58 H58A 110.8 . . ?
C56 C58 H58B 110.8 . . ?
H58A C58 H58B 108.9 . . ?
C93A C88A C87A 121.0(9) . . ?
C93A C88A C89A 120.0 . . ?
C89A C88A C87A 119.0(9) . . ?
C88A C93A H93A 120.0 . . ?
C92A C93A C88A 120.0 . . ?
C92A C93A H93A 120.0 . . ?
C93A C92A C94A 121.8(9) . . ?
C93A C92A C91A 120.0 . . ?
C91A C92A C94A 118.2(9) . . ?
C92A C91A H91A 120.0 . . ?
C90A C91A C92A 120.0 . . ?
C90A C91A H91A 120.0 . . ?
C91A C90A H90A 120.0 . . ?
C91A C90A C89A 120.0 . . ?
C89A C90A H90A 120.0 . . ?
C88A C89A H89A 120.0 . . ?
C90A C89A C88A 120.0 . . ?
C90A C89A H89A 120.0 . . ?
C93 C88 C89 120.0 . . ?
C93 C88 C87 117.6(14) . . ?
C89 C88 C87 122.3(14) . . ?
C88 C93 H93 120.0 . . ?
C88 C93 C92 120.0 . . ?
C92 C93 H93 120.0 . . ?
C93 C92 C94 121.3(9) . . ?
C91 C92 C94 118.6(9) . . ?
C91 C92 C93 120.0 . . ?
C92 C91 H91 120.0 . . ?
C90 C91 C92 120.0 . . ?
C90 C91 H91 120.0 . . ?
C91 C90 H90 120.0 . . ?
C89 C90 C91 120.0 . . ?
C89 C90 H90 120.0 . . ?
C88 C89 H89 120.0 . . ?
C90 C89 C88 120.0 . . ?
C90 C89 H89 120.0 . . ?
N400 C401 C402 177.5(13) . . ?
C401 C402 H40A 109.5 . . ?
C401 C402 H40B 109.5 . . ?
C401 C402 H40C 109.5 . . ?
H40A C402 H40B 109.5 . . ?
H40A C402 H40C 109.5 . . ?
H40B C402 H40C 109.5 . . ?
O33A Cl3A O32A 109.8(15) . . ?
O33A Cl3A O34A 111.8(13) . . ?
O31A Cl3A O33A 110.6(13) . . ?
O31A Cl3A O32A 109.0(14) . . ?
O31A Cl3A O34A 109.5(14) . . ?
O34A Cl3A O32A 106.1(14) . . ?
O42A Cl4A O41A 108.3(13) . . ?
O42A Cl4A O43A 117.5(13) . . ?
O42A Cl4A O44A 108.4(13) . . ?
O43A Cl4A O41A 105.8(14) . . ?
O44A Cl4A O41A 107.5(13) . . ?
O44A Cl4A O43A 108.9(12) . . ?
O5 C87 C88 116.5(13) . . ?
O5 C87 H87C 108.2 . . ?
O5 C87 H87D 108.2 . . ?
C88 C87 H87C 108.2 . . ?
C88 C87 H87D 108.2 . . ?
H87C C87 H87D 107.3 . . ?
C51A O3A C50 106.2(13) . . ?
O3A C51A H51C 109.0 . . ?
O3A C51A H51D 109.0 . . ?
O3A C51A C52A 113.0(17) . . ?
H51C C51A H51D 107.8 . . ?
C52A C51A H51C 109.0 . . ?
C52A C51A H51D 109.0 . . ?
C53A C52A C51A 118.6(18) . . ?
C53A C52A C57A 120.0 . . ?
C57A C52A C51A 121.4(17) . . ?
C52A C53A H53A 120.0 . . ?
C54A C53A C52A 120.0 . . ?
C54A C53A H53A 120.0 . . ?
C53A C54A H54A 120.0 . . ?
C53A C54A C55A 120.0 . . ?
C55A C54A H54A 120.0 . . ?
C54A C55A H55A 120.0 . . ?
C56A C55A C54A 120.0 . . ?
C56A C55A H55A 120.0 . . ?
C55A C56A C58A 123.2(17) . . ?
C57A C56A C55A 120.0 . . ?
C57A C56A C58A 116.6(17) . . ?
C52A C57A H57A 120.0 . . ?
C56A C57A C52A 120.0 . . ?
C56A C57A H57A 120.0 . . ?
O4 C58A C56A 117.8(17) . . ?
O4 C58A H58C 107.9 . . ?
O4 C58A H58D 107.9 . . ?
C56A C58A H58C 107.9 . . ?
C56A C58A H58D 107.9 . . ?
H58C C58A H58D 107.2 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
'Empirical correction (ABSPACK) includes: - Absorption correction using spherical harmonics - Frame scaling'
_oxdiff_exptl_absorpt_empirical_full_max 6.739
_oxdiff_exptl_absorpt_empirical_full_min 0.604
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.4724(14)
2 0.5276(14)
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ds5x
_database_code_depnum_ccdc_archive 'CCDC 1904783'
loop_
_audit_author_name
_audit_author_address
'Guy Clarkson'
;University of Warwick
United Kingdom
;
_audit_update_record             
;
2019-03-21 deposited with the CCDC.	2019-09-04 downloaded from the CCDC.
;
_audit_creation_date             2019-01-06
# start Validation Reply Form 
_vrf_PLAT026_ds5x                
; 
PROBLEM: Ratio Observed / Unique Reflections (too) Low ..   38%
RESPONSE: The fragile crystals were very weakly diffracting with high 
angle data dominated by noise. The poor diffraction is due to crystals 
containing large solvent filled voids with additional anion disorder.
This does not effect the determination of the molecular connectivity 
of this structure.
;
# end Validation Reply Form 
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3510 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'2(C126 H108 N12 O9 Zn2), 6(Cl O4), 2.5(C2 H3 N)'
_chemical_formula_sum            'C257 H223.50 Cl6 N26.50 O42 Zn4'
_chemical_formula_weight         4829.29
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C20 H20 N2 O2 Cl Zn'
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'

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

_cell_length_a                   19.4539(5)
_cell_length_b                   23.9678(9)
_cell_length_c                   30.5016(15)
_cell_angle_alpha                90.746(3)
_cell_angle_beta                 99.035(3)
_cell_angle_gamma                90.078(2)
_cell_volume                     14044.2(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6084
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      59.5520
_cell_measurement_theta_min      2.5310
_shelx_estimated_absorpt_T_max   0.957
_shelx_estimated_absorpt_T_min   0.758
_exptl_absorpt_coefficient_mu    1.470
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.89963
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.142
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             5018
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1177
_diffrn_reflns_av_unetI/netI     0.1930
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            94201
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        66.596
_diffrn_reflns_theta_max         66.596
_diffrn_reflns_theta_min         2.340
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.2833
_diffrn_detector_type            Ruby
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_details      
'List of Runs (angles in degrees, time in seconds): # Type Start End Width tₑₓₚ ω θ κ φ Frames -------------------------------------------------------------------------- 1 ω -37.00 33.00 1.00 17.50 -- -41.71 38.00 0.00 70 2 ω -120.00 -10.00 1.00 17.50 -- -41.71 -19.00 30.00 110 3 ω -50.00 30.00 1.00 17.50 -- -41.71 38.00-150.00 80 4 ω 55.00 105.00 1.00 17.50 -- 41.71-146.00 135.00 50 5 ω 20.00 86.00 1.00 17.50 -- 41.71-126.00 -57.00 66 6 ω 126.00 178.00 1.00 70.00 -- 114.00 61.00-180.00 52 7 ω 85.00 125.00 1.00 70.00 -- 114.00 61.00-180.00 40 8 ω 57.00 147.00 1.00 70.00 -- 114.00 -77.00-150.00 90 9 ω 132.00 175.00 1.00 70.00 -- 114.00 30.00 -60.00 43 10 ω 39.00 91.00 1.00 70.00 -- 114.00 -30.00 90.00 52 11 ω 86.00 113.00 1.00 70.00 -- 114.00 30.00 -60.00 27 12 ω 57.00 116.00 1.00 70.00 -- 114.00-111.00-180.00 59 13 ω 104.00 178.00 1.00 70.00 -- 114.00 111.00-120.00 74 14 ω 45.00 73.00 1.00 70.00 -- 114.00-111.00 -30.00 28 15 ω 42.00 89.00 1.00 70.00 -- 114.00 -45.00-150.00 47 16 ω 58.00 146.00 1.00 70.00 -- 114.00 178.00 90.00 88 17 ω 68.00 107.00 1.00 70.00 -- 114.00 -94.00 90.00 39 18 ω 38.00 116.00 1.00 70.00 -- 114.00-111.00 60.00 78 19 ω 42.00 98.00 1.00 70.00 -- 114.00 -45.00 150.00 56 20 ω 88.00 178.00 1.00 70.00 -- 114.00 30.00-120.00 90'
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0012374000
_diffrn_orient_matrix_UB_12      0.0604924000
_diffrn_orient_matrix_UB_13      -0.0165650000
_diffrn_orient_matrix_UB_21      0.0134775000
_diffrn_orient_matrix_UB_22      -0.0212114000
_diffrn_orient_matrix_UB_23      -0.0457735000
_diffrn_orient_matrix_UB_31      -0.0790352000
_diffrn_orient_matrix_UB_32      -0.0047892000
_diffrn_orient_matrix_UB_33      -0.0156966000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                18603
_reflns_number_total             48750
_reflns_odcompleteness_completeness 89.95
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     75.12
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_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    ?
_refine_diff_density_max         1.413
_refine_diff_density_min         -0.574
_refine_diff_density_rms         0.079
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.927
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     3166
_refine_ls_number_reflns         48750
_refine_ls_number_restraints     495
_refine_ls_R_factor_all          0.1901
_refine_ls_R_factor_gt           0.1034
_refine_ls_restrained_S_all      0.927
_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)+(0.1054P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2460
_refine_ls_wR_factor_ref         0.3181
_refine_special_details          ?
_olex2_refinement_description    
;
The asymmetric unit contains two crystallographically independent metallohelicies of opposite handedness.
Six perchlorate anions and three acetonitrile molecules were located and refined but the other two 
perchlorates and additional solvent were not located (see below).  
Acetonitrile N900-C902 was refined at half occupancy.

Disorder modeling.
Several of the perchlorates and part of a ligand were modeled as disordered. The occupancy of the 
disordered components was originally assigned to a free variable but once these had settled at the 
later stages of the refinement, the occupancies were fixed for the final refinement cycles.
Perchlorate Cl50 was modeled as disordered over two positions related by a rotation about the O51-Cl50 bond. 
The occupancies were fixed at 50:50
Perchlorate Cl70 was modeled as disordered over two positions related by a rotation about the O71-Cl70 bond. 
The occupancies were fixed at 50:50
Perchlorate Cl60 was modeled over two closely related positions. 
The occupancy was fixed at 70:30 Cl60-O64 to Cl6A to O64A.
The minor component oxygens were refined isotropically.
Phenyl C218-C223 was modeled as disordered over two positions related by a small displacement. 
The disorder was traced back to the benzylic carbon C217.  The occupancy of the two components 
was fixed at 60:40 C217-C223 to C1A-C1G.
Several DFIX, DANG and SIMU restraints were used to give the disordered components reasonably 
bond lengths, angles and thermal parameters

The solvent masking algorithm in Olex2 was used to treat the electron density from those anions and 
solvent molecules that were not located as a diffuse contribution to the overall scattering without 
specific atom positions.

The total solvent accessible volume was 3470 Angstroms cubed (24.7 percent of cell volume). 
The analysis identifies three main voids large enough to hold solvent or counter ions along with 
their postulated contents that could fill the volume and account for the electron density contribution.

These are tabulated below with the following volumes and electron counts and coordinates

Void    Grid points  Vol/A cubed  Percent of cell     electron count        Centre of mass (frac)   
   1       311125     2528.6         18.0               703.2              (-0.639,-0.429,-0.000)  
   2        62453      507.6          3.6               164.9              ( 0.000, 0.500, 0.500)
   3        36197      294.2          2.1               109.0              ( 0.500, 1.000, 0.500)


Volumes of possible solvents/counter ions in voids calculated simply using the vdw radius of each atom type 
Approximate volume of a perchlorate 84 Angstroms cubed
Electron count for ClO4 is 50. 

Approximate volume of acetonitrile 80 Angstroms cubed
Electron count for acetonitrile is 22. 


As six ClO4 were located in the structure, another two perchlorate counter ions are required to balance 
the four Zn ions in the asymmetric unit but the void calculation is for the whole cell so need four ClO4s

The postulated contents of these voids based on the values above is given below

Void 1
Void volume and electron count from Olex2
Volume 2529   electron count 703

Possible Void 1 contents
2 x ClO4 and 27 x acetonitrile
Calculated volume 2328 and electron count 694

Void 1 calculations
Calculated volume (2 ClO4 x 84) + (27 acetonitrile x 80) = 168 + 2160 = 2328 Angstroms cubed

Calculated electron count = (2 ClO4 x 50) + (27 acetonitrile x 22) 
= 100 + 594 = 694 electrons

Void 2 
Void volume and electron count from Olex2
Volume 508 electron count 165

Possible Void 2 contents
1 x ClO4 and 5 x acetonitrile
Calculated volume 484 and electron count 160

Void 2 calculation
Calculated volume (1 ClO4 x 84) + (5 x acetonitrile x 80)= 84 + 400 = 484 Angstroms cubed
Calculated electron count = (1 ClO4 x 50) + (5 acetonitrile x 22) = 50 + 110 = 160 electrons

Void 3
Void volume and electron count from Olex2
Volume 294 electron count 109

Possible Void 3 contents
1 x ClO4 and 2 x acetonitrile
Calculated volume 244 and electron count 94

Void 3 calculation
Calculated volume (1 ClO4 x 84) + (2 acetonitrile x 80)= 84 +160 = 244 Angstroms cubed
Calculated electron count = (1 ClO4 x 50) + (2 acetonitrile x 22) = 50 + 44 = 94 electrons

That is a total of four perchlorate ions and 34 acetonitrile that would account for the calculated 
electron density using the solvent masking algorithm in Olex2

1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 Cl70-O72A
 1.4 with sigma of 0.02
 Cl70-O73A
 1.4 with sigma of 0.02
 Cl70-O74A
 1.4 with sigma of 0.02
 Cl60-O61 = Cl60-O62 = Cl60-O63 = Cl60-O64
 1.414 with sigma of 0.02
 O61-O62 = O61-O63 = O61-O64 = O62-O63 = O62-O64 = O63-O64
 2.309 with sigma of 0.04
 O61A-O62A = O61A-O63A = O61A-O64A = O62A-O63A = O62A-O64A = O63A-O64A
 2.309 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
C50 \\sim C51 \\sim C52 \\sim C53 \\sim C54 \\sim C55: within 1.7A with sigma
of 0.004 and sigma for terminal atoms of 0.008
C184 \\sim C185 \\sim C186 \\sim C193 \\sim C194 \\sim C195: within 1.7A with
sigma of 0.004 and sigma for terminal atoms of 0.008
N17 \\sim C169 \\sim C170 \\sim C171 \\sim C172 \\sim C173: within 1.7A with
sigma of 0.004 and sigma for terminal atoms of 0.008
C241 \\sim C242 \\sim C243 \\sim C244 \\sim C245 \\sim C246: within 1.7A with
sigma of 0.004 and sigma for terminal atoms of 0.008
O11 \\sim C147 \\sim C148 \\sim C149 \\sim C150 \\sim C151 \\sim C152 \\sim
C153: within 1.7A with sigma of 0.004 and sigma for terminal atoms of 0.008
N8 \\sim C80 \\sim C81 \\sim C82 \\sim C83 \\sim C84: within 1.7A with sigma of
0.008 and sigma for terminal atoms of 0.016
O2 \\sim C16 \\sim C21 \\sim C22 \\sim C23 \\sim C24 \\sim C25 \\sim C26 \\sim
C27: within 1.7A with sigma of 0.004 and sigma for terminal atoms of 0.008
C43 \\sim C44 \\sim C45 \\sim C46 \\sim C47: within 1.7A with sigma of 0.004
and sigma for terminal atoms of 0.008
C218 \\sim C219 \\sim C220 \\sim C221 \\sim C222 \\sim C223: within 1.7A with
sigma of 0.004 and sigma for terminal atoms of 0.008
C217 \\sim C218 \\sim C223 \\sim C222 \\sim C221 \\sim C220 \\sim C219: within
2A with sigma of 0.008 and sigma for terminal atoms of 0.016
O53A \\sim O54 \\sim O54A \\sim O53 \\sim O52A \\sim O52 \\sim O51: within 1.7A
with sigma of 0.004 and sigma for terminal atoms of 0.008
C901 \\sim C902 \\sim N900: within 1.7A with sigma of 0.004 and sigma for
terminal atoms of 0.008
N21 \\sim C215 \\sim C214 \\sim C213 \\sim C212 \\sim C211: within 1.7A with
sigma of 0.01 and sigma for terminal atoms of 0.02
C1A \\sim C1B \\sim C1C \\sim C1D \\sim C1E \\sim C1F \\sim C1G: within 1.7A
with sigma of 0.004 and sigma for terminal atoms of 0.008
4. Rigid body (RIGU) restrains
 O62, O64, Cl60, O63, O61
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
5. Others
 Fixed Sof: C217(0.4) H217(0.4) C218(0.4) C219(0.4) H219(0.4) C220(0.4)
 H220(0.4) C221(0.4) H221(0.4) C222(0.4) H222(0.4) C223(0.4) H223(0.4)
 H22A(0.4) H22B(0.4) H22C(0.6) H22D(0.6) O72(0.5) O73(0.5) O74(0.5) Cl60(0.7)
 O61(0.7) O62(0.7) O63(0.7) O64(0.7) O52(0.5) O53(0.5) O54(0.5) N900(0.5)
 C901(0.5) O52A(0.5) O73A(0.5) O53A(0.5) O74A(0.5) O54A(0.5) C902(0.5)
 H90A(0.5) H90B(0.5) H90C(0.5) O72A(0.5) C1A(0.6) H1A(0.6) C1B(0.6) C1C(0.6)
 H1C(0.6) C1D(0.6) H1D(0.6) C1E(0.6) H1E(0.6) C1F(0.6) H1F(0.6) C1G(0.6)
 H1G(0.6) Cl6A(0.3) O61A(0.3) O62A(0.3) O63A(0.3) O64A(0.3)
6.a Ternary CH refined with riding coordinates:
 C7(H7), C30(H30), C49(H49), C72(H72), C91(H91), C114(H114), C133(H133),
 C156(H156), C175(H175), C198(H198), C217(H217), C240(H240), C1A(H1A)
6.b Secondary CH2 refined with riding coordinates:
 C14(H14E,H14F), C15(H15E,H15F), C28(H28A,H28B), C29(H29A,H29B), C56(H56A,
 H56B), C57(H57A,H57B), C70(H70A,H70B), C71(H71A,H71B), C98(H98A,H98B),
 C99(H99A,H99B), C112(H11A,H11B), C113(H11C,H11D), C140(H14A,H14B), C141(H14C,
 H14D), C154(H15A,H15B), C155(H15C,H15D), C182(H18A,H18B), C183(H18C,H18D),
 C196(H19A,H19B), C197(H19C,H19D), C224(H22A,H22B), C224(H22C,H22D), C225(H22E,
 H22F), C238(H23A,H23B), C239(H23C,H23D)
6.c Me refined with riding coordinates:
 C902(H90A,H90B,H90C)
6.d Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C6(H6), C9(H9), C10(H10), C11(H11), C12(H12),
 C13(H13), C17(H17), C20(H20), C22(H22), C23(H23), C26(H26), C27(H27), C32(H32),
  C33(H33), C34(H34), C35(H35), C36(H36), C37(H37), C39(H39), C40(H40),
 C41(H41), C42(H42), C43(H43), C44(H44), C45(H45), C46(H46), C48(H48), C51(H51),
  C52(H52), C53(H53), C54(H54), C55(H55), C59(H59), C62(H62), C64(H64),
 C65(H65), C68(H68), C69(H69), C78(H78), C77(H77), C76(H76), C75(H75), C74(H74),
  C79(H79), C81(H81), C82(H82), C83(H83), C84(H84), C85(H85), C86(H86),
 C87(H87), C88(H88), C90(H90), C93(H93), C94(H94), C95(H95), C96(H96), C97(H97),
  C101(H101), C104(H104), C106(H106), C107(H107), C110(H110), C111(H111),
 C116(H116), C117(H117), C118(H118), C119(H119), C120(H120), C121(H121),
 C123(H123), C124(H124), C125(H125), C126(H126), C127(H127), C128(H128),
 C129(H129), C130(H130), C132(H132), C135(H135), C136(H136), C137(H137),
 C138(H138), C139(H139), C143(H143), C146(H146), C148(H148), C149(H149),
 C152(H152), C153(H153), C158(H158), C159(H159), C160(H160), C161(H161),
 C162(H162), C163(H163), C165(H165), C166(H166), C167(H167), C168(H168),
 C169(H169), C170(H170), C171(H171), C172(H172), C174(H174), C177(H177),
 C178(H178), C179(H179), C180(H180), C181(H181), C185(H185), C188(H188),
 C190(H190), C191(H191), C194(H194), C195(H195), C200(H200), C201(H201),
 C202(H202), C203(H203), C204(H204), C205(H205), C207(H207), C208(H208),
 C209(H209), C210(H210), C211(H211), C212(H212), C213(H213), C214(H214),
 C216(H216), C219(H219), C220(H220), C221(H221), C222(H222), C223(H223),
 C227(H227), C230(H230), C232(H232), C233(H233), C236(H236), C237(H237),
 C242(H242), C243(H243), C244(H244), C245(H245), C246(H246), C247(H247),
 C249(H249), C250(H250), C251(H251), C252(H252), C1C(H1C), C1D(H1D), C1E(H1E),
 C1F(H1F), C1G(H1G)
6.e Fitted hexagon refined as free rotating group:
 C73(C78,C77,C76,C75,C74)
6.f Idealised Me refined as rotating group:
 C702(H70C,H70D,H70E), C802(H80A,H80B,H80C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn -0.25324(5) 0.26818(4) 0.39086(4) 0.0578(3) Uani 1 1 d . . . . .
Zn2 Zn 0.31025(6) 0.30597(5) 0.13970(5) 0.0670(3) Uani 1 1 d . . . . .
O1 O -0.1268(3) 0.1693(2) 0.2899(2) 0.0620(14) Uani 1 1 d . . . . .
O2 O -0.1617(3) 0.2798(3) 0.1086(2) 0.0820(14) Uani 1 1 d . U . . .
O3 O 0.1096(3) 0.4026(2) 0.1775(2) 0.0707(16) Uani 1 1 d . . . . .
O4 O -0.0117(3) 0.3052(2) 0.4038(3) 0.0748(18) Uani 1 1 d . . . . .
O5 O 0.1594(3) 0.1017(2) 0.3611(3) 0.0772(18) Uani 1 1 d . . . . .
O6 O 0.1206(3) 0.1915(2) 0.1716(2) 0.0679(15) Uani 1 1 d . . . . .
O7 O -0.1702(3) 0.3751(2) 0.2798(2) 0.0683(16) Uani 1 1 d . . . . .
O8 O 0.0969(3) 0.5074(3) 0.3483(3) 0.086(2) Uani 1 1 d . . . . .
O9 O 0.2538(3) 0.3014(2) 0.2863(2) 0.0642(14) Uani 1 1 d . . . . .
N1 N -0.3431(3) 0.2195(3) 0.3652(3) 0.0597(18) Uani 1 1 d . . . . .
N2 N -0.2076(3) 0.1951(2) 0.3632(2) 0.0526(15) Uani 1 1 d . . . . .
N3 N 0.2471(3) 0.3786(3) 0.1505(3) 0.0605(17) Uani 1 1 d . . . . .
N4 N 0.2912(4) 0.3432(3) 0.0758(3) 0.0688(19) Uani 1 1 d . . . . .
N5 N -0.2346(4) 0.2339(3) 0.4566(3) 0.0660(18) Uani 1 1 d . . . . .
N6 N -0.1557(3) 0.3069(3) 0.4198(3) 0.0596(17) Uani 1 1 d . . . . .
N7 N 0.2238(3) 0.2477(3) 0.1238(3) 0.0621(17) Uani 1 1 d . . . . .
N8 N 0.3596(4) 0.2320(3) 0.1196(3) 0.080(2) Uani 1 1 d . U . . .
N9 N -0.3111(3) 0.3403(3) 0.4068(3) 0.0618(18) Uani 1 1 d . . . . .
N10 N -0.2650(3) 0.3152(2) 0.3300(2) 0.0511(15) Uani 1 1 d . . . . .
N11 N 0.3305(3) 0.2851(3) 0.2094(3) 0.067(2) Uani 1 1 d . . . . .
N12 N 0.4055(3) 0.3485(3) 0.1644(3) 0.072(2) Uani 1 1 d . . . . .
C1 C -0.4097(4) 0.2332(3) 0.3652(3) 0.065(2) Uani 1 1 d . . . . .
H1 H -0.420021 0.263303 0.382545 0.078 Uiso 1 1 calc R . . . .
C2 C -0.4636(4) 0.2037(4) 0.3402(4) 0.077(3) Uani 1 1 d . . . . .
H2 H -0.509605 0.214187 0.340071 0.092 Uiso 1 1 calc R . . . .
C3 C -0.4476(4) 0.1589(4) 0.3156(4) 0.078(3) Uani 1 1 d . . . . .
H3 H -0.483275 0.138605 0.298715 0.093 Uiso 1 1 calc R . . . .
C4 C -0.3811(4) 0.1437(4) 0.3156(4) 0.071(2) Uani 1 1 d . . . . .
H4 H -0.370644 0.112233 0.299713 0.085 Uiso 1 1 calc R . . . .
C5 C -0.3291(4) 0.1753(3) 0.3392(3) 0.0568(19) Uani 1 1 d . . . . .
C6 C -0.2541(4) 0.1634(3) 0.3399(3) 0.057(2) Uani 1 1 d . . . . .
H6 H -0.240542 0.133442 0.323662 0.068 Uiso 1 1 calc R . . . .
C7 C -0.1324(4) 0.1804(3) 0.3676(3) 0.0559(19) Uani 1 1 d . . . . .
H7 H -0.106249 0.215345 0.367465 0.067 Uiso 1 1 calc R . . . .
C8 C -0.1098(4) 0.1539(3) 0.4123(3) 0.063(2) Uani 1 1 d . . . . .
C9 C -0.0465(4) 0.1698(4) 0.4368(3) 0.068(2) Uani 1 1 d . . . . .
H9 H -0.019857 0.197348 0.426219 0.082 Uiso 1 1 calc R . . . .
C10 C -0.0231(5) 0.1447(4) 0.4767(4) 0.078(3) Uani 1 1 d . . . . .
H10 H 0.018943 0.156052 0.493353 0.093 Uiso 1 1 calc R . . . .
C11 C -0.0611(5) 0.1032(4) 0.4921(4) 0.081(3) Uani 1 1 d . . . . .
H11 H -0.045017 0.086240 0.519058 0.097 Uiso 1 1 calc R . . . .
C12 C -0.1234(5) 0.0868(4) 0.4673(3) 0.071(2) Uani 1 1 d . . . . .
H12 H -0.149254 0.058318 0.477256 0.085 Uiso 1 1 calc R . . . .
C13 C -0.1474(4) 0.1123(3) 0.4279(3) 0.066(2) Uani 1 1 d . . . . .
H13 H -0.189794 0.101284 0.411529 0.079 Uiso 1 1 calc R . . . .
C14 C -0.1118(4) 0.1426(3) 0.3309(3) 0.0574(19) Uani 1 1 d . . . . .
H14E H -0.062522 0.134337 0.337258 0.069 Uiso 1 1 calc R . . . .
H14F H -0.137376 0.107710 0.329675 0.069 Uiso 1 1 calc R . . . .
C15 C -0.1073(4) 0.1375(3) 0.2538(4) 0.069(2) Uani 1 1 d . . . . .
H15E H -0.134441 0.103329 0.249383 0.083 Uiso 1 1 calc R . . . .
H15F H -0.058420 0.127561 0.260304 0.083 Uiso 1 1 calc R . . . .
C16 C -0.1197(4) 0.1708(4) 0.2138(3) 0.0667(17) Uani 1 1 d . U . . .
C17 C -0.0841(4) 0.2214(4) 0.2124(3) 0.064(2) Uani 1 1 d . . . . .
H17 H -0.050544 0.232027 0.236232 0.076 Uiso 1 1 calc R . . . .
C18 C -0.0979(4) 0.2547(4) 0.1770(3) 0.065(2) Uani 1 1 d . . . . .
C19 C -0.0744(4) 0.3092(4) 0.1641(3) 0.064(2) Uani 1 1 d . . . . .
C20 C -0.0227(4) 0.3468(4) 0.1809(3) 0.070(2) Uani 1 1 d . . . . .
H20 H 0.006138 0.338976 0.207443 0.084 Uiso 1 1 calc R . . . .
C21 C -0.0132(5) 0.3944(4) 0.1600(4) 0.0754(19) Uani 1 1 d . U . . .
C22 C -0.0560(5) 0.4066(4) 0.1214(4) 0.0830(18) Uani 1 1 d . U . . .
H22 H -0.050039 0.440850 0.108457 0.100 Uiso 1 1 calc R . . . .
C23 C -0.1093(5) 0.3706(4) 0.0995(4) 0.0855(18) Uani 1 1 d . U . . .
H23 H -0.136743 0.378497 0.072564 0.103 Uiso 1 1 calc R . . . .
C24 C -0.1154(5) 0.3213(5) 0.1237(4) 0.0820(17) Uani 1 1 d . U . . .
C25 C -0.1498(5) 0.2388(4) 0.1405(4) 0.0755(16) Uani 1 1 d . U . . .
C26 C -0.1846(5) 0.1883(4) 0.1387(4) 0.0737(16) Uani 1 1 d . U . . .
H26 H -0.217006 0.177598 0.114247 0.088 Uiso 1 1 calc R . . . .
C27 C -0.1682(4) 0.1543(4) 0.1759(3) 0.0719(16) Uani 1 1 d . U . . .
H27 H -0.189731 0.119652 0.175757 0.086 Uiso 1 1 calc R . . . .
C28 C 0.0470(4) 0.4331(3) 0.1773(4) 0.072(3) Uani 1 1 d . . . . .
H28A H 0.046526 0.465244 0.158261 0.086 Uiso 1 1 calc R . . . .
H28B H 0.043190 0.446023 0.207034 0.086 Uiso 1 1 calc R . . . .
C29 C 0.1681(4) 0.4347(3) 0.1936(3) 0.065(2) Uani 1 1 d . . . . .
H29A H 0.165264 0.447780 0.223507 0.078 Uiso 1 1 calc R . . . .
H29B H 0.170016 0.466948 0.175005 0.078 Uiso 1 1 calc R . . . .
C30 C 0.2339(4) 0.3998(3) 0.1940(3) 0.0567(19) Uani 1 1 d . . . . .
H30 H 0.229158 0.367241 0.212343 0.068 Uiso 1 1 calc R . . . .
C31 C 0.2963(4) 0.4329(3) 0.2168(3) 0.061(2) Uani 1 1 d . . . . .
C32 C 0.3300(5) 0.4702(3) 0.1940(4) 0.072(2) Uani 1 1 d . . . . .
H32 H 0.315883 0.474801 0.163654 0.086 Uiso 1 1 calc R . . . .
C33 C 0.3854(5) 0.5013(4) 0.2164(4) 0.084(3) Uani 1 1 d . . . . .
H33 H 0.407844 0.526908 0.200807 0.100 Uiso 1 1 calc R . . . .
C34 C 0.4077(5) 0.4948(4) 0.2610(4) 0.086(3) Uani 1 1 d . . . . .
H34 H 0.444507 0.516239 0.275516 0.103 Uiso 1 1 calc R . . . .
C35 C 0.3765(5) 0.4579(4) 0.2835(4) 0.080(3) Uani 1 1 d . . . . .
H35 H 0.392015 0.452559 0.313621 0.096 Uiso 1 1 calc R . . . .
C36 C 0.3199(5) 0.4270(3) 0.2614(4) 0.071(2) Uani 1 1 d . . . . .
H36 H 0.297686 0.401757 0.277356 0.086 Uiso 1 1 calc R . . . .
C37 C 0.2233(5) 0.4012(3) 0.1158(3) 0.062(2) Uani 1 1 d . . . . .
H37 H 0.190480 0.429310 0.116268 0.074 Uiso 1 1 calc R . . . .
C38 C 0.2446(5) 0.3856(3) 0.0736(3) 0.066(2) Uani 1 1 d . . . . .
C39 C 0.2221(6) 0.4117(4) 0.0342(4) 0.082(3) Uani 1 1 d . . . . .
H39 H 0.189415 0.440097 0.033316 0.099 Uiso 1 1 calc R . . . .
C40 C 0.2467(6) 0.3965(4) -0.0037(4) 0.085(3) Uani 1 1 d . . . . .
H40 H 0.232037 0.414640 -0.030323 0.102 Uiso 1 1 calc R . . . .
C41 C 0.2929(5) 0.3546(5) -0.0014(4) 0.089(3) Uani 1 1 d . . . . .
H41 H 0.310663 0.343000 -0.026552 0.107 Uiso 1 1 calc R . . . .
C42 C 0.3131(6) 0.3295(4) 0.0377(4) 0.084(3) Uani 1 1 d . . . . .
H42 H 0.344777 0.300428 0.038226 0.100 Uiso 1 1 calc R . . . .
C43 C -0.2730(6) 0.1956(4) 0.4746(4) 0.084(2) Uani 1 1 d . U . . .
H43 H -0.316365 0.185301 0.459156 0.101 Uiso 1 1 calc R . . . .
C44 C -0.2500(6) 0.1716(5) 0.5146(4) 0.0888(19) Uani 1 1 d . U . . .
H44 H -0.277563 0.146216 0.526808 0.107 Uiso 1 1 calc R . . . .
C45 C -0.1828(6) 0.1864(5) 0.5369(4) 0.0905(19) Uani 1 1 d . U . . .
H45 H -0.164822 0.169517 0.563531 0.109 Uiso 1 1 calc R . . . .
C46 C -0.1454(6) 0.2248(5) 0.5195(4) 0.0895(19) Uani 1 1 d . U . . .
H46 H -0.102397 0.235926 0.534961 0.107 Uiso 1 1 calc R . . . .
C47 C -0.1698(6) 0.2479(5) 0.4791(4) 0.085(2) Uani 1 1 d . U . . .
C48 C -0.1313(5) 0.2884(4) 0.4577(4) 0.078(3) Uani 1 1 d . . . . .
H48 H -0.088227 0.301003 0.471989 0.094 Uiso 1 1 calc R . . . .
C49 C -0.1210(4) 0.3527(3) 0.3999(3) 0.063(2) Uani 1 1 d . . . . .
H49 H -0.131495 0.348240 0.367525 0.075 Uiso 1 1 calc R . . . .
C50 C -0.1525(5) 0.4081(4) 0.4124(5) 0.097(2) Uani 1 1 d . U . . .
C51 C -0.1648(5) 0.4486(4) 0.3775(5) 0.103(2) Uani 1 1 d . U . . .
H51 H -0.157379 0.440455 0.348720 0.123 Uiso 1 1 calc R . . . .
C52 C -0.1895(6) 0.5028(5) 0.3900(6) 0.111(2) Uani 1 1 d . U . . .
H52 H -0.200033 0.530425 0.368945 0.133 Uiso 1 1 calc R . . . .
C53 C -0.1969(6) 0.5124(5) 0.4329(6) 0.113(2) Uani 1 1 d . U . . .
H53 H -0.208209 0.548405 0.440997 0.135 Uiso 1 1 calc R . . . .
C54 C -0.1889(6) 0.4736(4) 0.4644(5) 0.108(2) Uani 1 1 d . U . . .
H54 H -0.198638 0.481041 0.492751 0.129 Uiso 1 1 calc R . . . .
C55 C -0.1651(5) 0.4211(4) 0.4526(5) 0.102(2) Uani 1 1 d . U . . .
H55 H -0.157701 0.393893 0.474356 0.122 Uiso 1 1 calc R . . . .
C56 C -0.0418(4) 0.3565(4) 0.4127(4) 0.083(3) Uani 1 1 d . . . . .
H56A H -0.023757 0.385722 0.395926 0.100 Uiso 1 1 calc R . . . .
H56B H -0.029955 0.365784 0.444036 0.100 Uiso 1 1 calc R . . . .
C57 C 0.0619(4) 0.3059(4) 0.4171(3) 0.067(2) Uani 1 1 d . . . . .
H57A H 0.073060 0.310295 0.449094 0.080 Uiso 1 1 calc R . . . .
H57B H 0.082278 0.336922 0.403483 0.080 Uiso 1 1 calc R . . . .
C58 C 0.0906(4) 0.2513(4) 0.4025(4) 0.072(3) Uani 1 1 d . . . . .
C59 C 0.0833(4) 0.2372(3) 0.3606(3) 0.062(2) Uani 1 1 d . . . . .
H59 H 0.061823 0.261923 0.339522 0.074 Uiso 1 1 calc R . . . .
C60 C 0.1067(4) 0.1860(4) 0.3462(3) 0.062(2) Uani 1 1 d . . . . .
C61 C 0.1087(4) 0.1581(3) 0.3052(3) 0.0579(19) Uani 1 1 d . . . . .
C62 C 0.0873(4) 0.1693(3) 0.2609(4) 0.070(3) Uani 1 1 d . . . . .
H62 H 0.065967 0.203232 0.253050 0.084 Uiso 1 1 calc R . . . .
C63 C 0.0968(4) 0.1308(4) 0.2275(3) 0.070(2) Uani 1 1 d . . . . .
C64 C 0.1268(5) 0.0789(3) 0.2411(4) 0.076(3) Uani 1 1 d . . . . .
H64 H 0.131052 0.052256 0.219251 0.092 Uiso 1 1 calc R . . . .
C65 C 0.1493(5) 0.0659(4) 0.2832(4) 0.081(3) Uani 1 1 d . . . . .
H65 H 0.169902 0.031665 0.290783 0.097 Uiso 1 1 calc R . . . .
C66 C 0.1403(4) 0.1067(4) 0.3163(3) 0.065(2) Uani 1 1 d . . . . .
C67 C 0.1388(4) 0.1514(4) 0.3791(4) 0.073(2) Uani 1 1 d . . . . .
C68 C 0.1492(5) 0.1633(4) 0.4227(4) 0.082(3) Uani 1 1 d . . . . .
H68 H 0.170941 0.138654 0.443720 0.098 Uiso 1 1 calc R . . . .
C69 C 0.1250(5) 0.2155(4) 0.4343(4) 0.080(3) Uani 1 1 d . . . . .
H69 H 0.131944 0.226629 0.464036 0.096 Uiso 1 1 calc R . . . .
C70 C 0.0775(4) 0.1452(4) 0.1811(4) 0.074(3) Uani 1 1 d . . . . .
H70A H 0.084422 0.113354 0.162333 0.089 Uiso 1 1 calc R . . . .
H70B H 0.028813 0.155565 0.175212 0.089 Uiso 1 1 calc R . . . .
C71 C 0.1017(4) 0.2110(4) 0.1289(3) 0.071(2) Uani 1 1 d . . . . .
H71A H 0.053602 0.223221 0.124612 0.085 Uiso 1 1 calc R . . . .
H71B H 0.106074 0.181455 0.107484 0.085 Uiso 1 1 calc R . . . .
C72 C 0.1498(4) 0.2604(4) 0.1219(3) 0.064(2) Uani 1 1 d . . . . .
H72 H 0.146432 0.287643 0.145642 0.077 Uiso 1 1 calc R . . . .
C73 C 0.1207(3) 0.2879(2) 0.07883(17) 0.066(2) Uani 1 1 d . . . . .
C78 C 0.1440(3) 0.2742(2) 0.0393(2) 0.074(2) Uani 1 1 d G . . . .
H78 H 0.179903 0.248630 0.039139 0.089 Uiso 1 1 calc R . . . .
C77 C 0.1137(4) 0.2987(3) -0.00012(17) 0.096(3) Uani 1 1 d G . . . .
H77 H 0.129233 0.289467 -0.026592 0.115 Uiso 1 1 calc R . . . .
C76 C 0.0600(4) 0.3369(3) 0.00007(18) 0.096(4) Uani 1 1 d G . . . .
H76 H 0.039702 0.353243 -0.026280 0.115 Uiso 1 1 calc R . . . .
C75 C 0.0367(3) 0.3506(3) 0.0396(2) 0.094(3) Uani 1 1 d G . . . .
H75 H 0.000839 0.376182 0.039763 0.113 Uiso 1 1 calc R . . . .
C74 C 0.0671(3) 0.3261(3) 0.07902(18) 0.082(3) Uani 1 1 d G . . . .
H74 H 0.051507 0.335345 0.105495 0.099 Uiso 1 1 calc R . . . .
C79 C 0.2421(4) 0.1988(4) 0.1157(4) 0.074(3) Uani 1 1 d . . . . .
H79 H 0.209155 0.170339 0.111031 0.089 Uiso 1 1 calc R . . . .
C80 C 0.3165(5) 0.1865(4) 0.1137(4) 0.083(2) Uani 1 1 d . U . . .
C81 C 0.3402(5) 0.1357(4) 0.1055(5) 0.093(3) Uani 1 1 d . U . . .
H81 H 0.310245 0.105088 0.103144 0.112 Uiso 1 1 calc R . . . .
C82 C 0.4086(5) 0.1285(5) 0.1006(4) 0.094(3) Uani 1 1 d . U . . .
H82 H 0.425369 0.093225 0.095071 0.113 Uiso 1 1 calc R . . . .
C83 C 0.4505(5) 0.1725(4) 0.1037(4) 0.089(2) Uani 1 1 d . U . . .
H83 H 0.496280 0.168588 0.098920 0.107 Uiso 1 1 calc R . . . .
C84 C 0.4258(5) 0.2242(4) 0.1140(4) 0.086(2) Uani 1 1 d . U . . .
H84 H 0.456061 0.254564 0.117102 0.103 Uiso 1 1 calc R . . . .
C85 C -0.3290(5) 0.3525(4) 0.4457(4) 0.074(2) Uani 1 1 d . . . . .
H85 H -0.320393 0.326640 0.468402 0.089 Uiso 1 1 calc R . . . .
C86 C -0.3615(5) 0.4046(4) 0.4541(5) 0.089(3) Uani 1 1 d . . . . .
H86 H -0.374940 0.412828 0.481448 0.107 Uiso 1 1 calc R . . . .
C87 C -0.3714(5) 0.4411(4) 0.4202(4) 0.085(3) Uani 1 1 d . . . . .
H87 H -0.394102 0.474630 0.423678 0.102 Uiso 1 1 calc R . . . .
C88 C -0.3485(5) 0.4293(4) 0.3807(4) 0.087(3) Uani 1 1 d . . . . .
H88 H -0.352990 0.455223 0.358043 0.104 Uiso 1 1 calc R . . . .
C89 C -0.3188(4) 0.3782(4) 0.3758(3) 0.066(2) Uani 1 1 d . . . . .
C90 C -0.2948(4) 0.3632(3) 0.3341(3) 0.062(2) Uani 1 1 d . . . . .
H90 H -0.300852 0.387904 0.310494 0.075 Uiso 1 1 calc R . . . .
C91 C -0.2473(4) 0.2976(3) 0.2863(3) 0.0513(17) Uani 1 1 d . . . . .
H91 H -0.206596 0.273303 0.292670 0.062 Uiso 1 1 calc R . . . .
C92 C -0.3039(4) 0.2628(3) 0.2597(3) 0.063(2) Uani 1 1 d . . . . .
C93 C -0.3721(4) 0.2796(4) 0.2537(3) 0.068(2) Uani 1 1 d . . . . .
H93 H -0.384454 0.311570 0.268123 0.082 Uiso 1 1 calc R . . . .
C94 C -0.4226(5) 0.2491(4) 0.2262(4) 0.085(3) Uani 1 1 d . . . . .
H94 H -0.468805 0.260564 0.222711 0.102 Uiso 1 1 calc R . . . .
C95 C -0.4048(5) 0.2017(4) 0.2040(4) 0.086(3) Uani 1 1 d . . . . .
H95 H -0.438659 0.181182 0.185631 0.103 Uiso 1 1 calc R . . . .
C96 C -0.3359(5) 0.1853(5) 0.2095(4) 0.085(3) Uani 1 1 d . . . . .
H96 H -0.322805 0.154201 0.194289 0.102 Uiso 1 1 calc R . . . .
C97 C -0.2871(5) 0.2154(4) 0.2375(4) 0.077(3) Uani 1 1 d . . . . .
H97 H -0.241080 0.203475 0.241612 0.092 Uiso 1 1 calc R . . . .
C98 C -0.2271(4) 0.3440(4) 0.2567(3) 0.061(2) Uani 1 1 d . . . . .
H98A H -0.214345 0.327790 0.229794 0.073 Uiso 1 1 calc R . . . .
H98B H -0.266519 0.368495 0.248313 0.073 Uiso 1 1 calc R . . . .
C99 C -0.1529(4) 0.4194(4) 0.2527(4) 0.080(3) Uani 1 1 d . . . . .
H99A H -0.190513 0.446289 0.247799 0.096 Uiso 1 1 calc R . . . .
H99B H -0.144275 0.405140 0.224219 0.096 Uiso 1 1 calc R . . . .
C100 C -0.0882(4) 0.4461(4) 0.2780(4) 0.075(3) Uani 1 1 d . . . . .
C101 C -0.0261(4) 0.4139(4) 0.2846(3) 0.072(2) Uani 1 1 d . . . . .
H101 H -0.025809 0.377896 0.272869 0.086 Uiso 1 1 calc R . . . .
C102 C 0.0344(5) 0.4370(4) 0.3087(4) 0.072(2) Uani 1 1 d . . . . .
C103 C 0.1039(4) 0.4175(4) 0.3212(4) 0.071(3) Uani 1 1 d . . . . .
C104 C 0.1389(4) 0.3686(4) 0.3172(3) 0.066(2) Uani 1 1 d . . . . .
H104 H 0.115853 0.338550 0.301806 0.080 Uiso 1 1 calc R . . . .
C105 C 0.2085(4) 0.3631(3) 0.3360(3) 0.061(2) Uani 1 1 d . . . . .
C106 C 0.2411(4) 0.4079(4) 0.3615(4) 0.083(3) Uani 1 1 d . . . . .
H106 H 0.286744 0.403563 0.375513 0.100 Uiso 1 1 calc R . . . .
C107 C 0.2085(4) 0.4576(4) 0.3665(4) 0.081(3) Uani 1 1 d . . . . .
H107 H 0.231203 0.487506 0.382205 0.097 Uiso 1 1 calc R . . . .
C108 C 0.1384(4) 0.4606(4) 0.3463(4) 0.080(3) Uani 1 1 d . . . . .
C109 C 0.0322(5) 0.4905(4) 0.3253(4) 0.081(3) Uani 1 1 d . . . . .
C110 C -0.0278(5) 0.5238(4) 0.3195(4) 0.084(3) Uani 1 1 d . . . . .
H110 H -0.028132 0.559616 0.331605 0.101 Uiso 1 1 calc R . . . .
C111 C -0.0857(5) 0.5003(4) 0.2950(5) 0.099(4) Uani 1 1 d . . . . .
H111 H -0.125804 0.521788 0.289382 0.119 Uiso 1 1 calc R . . . .
C112 C 0.2463(4) 0.3101(4) 0.3317(3) 0.065(2) Uani 1 1 d . . . . .
H11A H 0.291732 0.311738 0.350054 0.078 Uiso 1 1 calc R . . . .
H11B H 0.220473 0.279282 0.341695 0.078 Uiso 1 1 calc R . . . .
C113 C 0.2888(4) 0.2518(4) 0.2795(4) 0.072(2) Uani 1 1 d . . . . .
H11C H 0.265012 0.220825 0.290794 0.087 Uiso 1 1 calc R . . . .
H11D H 0.335652 0.253704 0.295988 0.087 Uiso 1 1 calc R . . . .
C114 C 0.2925(4) 0.2414(3) 0.2317(4) 0.067(2) Uani 1 1 d . . . . .
H114 H 0.244469 0.240604 0.216151 0.080 Uiso 1 1 calc R . . . .
C115 C 0.3236(5) 0.1850(3) 0.2238(4) 0.073(3) Uani 1 1 d . . . . .
C116 C 0.3945(5) 0.1762(4) 0.2233(4) 0.079(3) Uani 1 1 d . . . . .
H116 H 0.425449 0.206162 0.227060 0.095 Uiso 1 1 calc R . . . .
C117 C 0.4185(5) 0.1226(4) 0.2172(5) 0.093(4) Uani 1 1 d . . . . .
H117 H 0.465730 0.117489 0.216492 0.112 Uiso 1 1 calc R . . . .
C118 C 0.3754(5) 0.0771(4) 0.2122(5) 0.104(4) Uani 1 1 d . . . . .
H118 H 0.392918 0.041400 0.209169 0.125 Uiso 1 1 calc R . . . .
C119 C 0.3064(6) 0.0855(4) 0.2119(5) 0.109(5) Uani 1 1 d . . . . .
H119 H 0.276111 0.055128 0.207266 0.131 Uiso 1 1 calc R . . . .
C120 C 0.2789(5) 0.1396(4) 0.2184(4) 0.087(3) Uani 1 1 d . . . . .
H120 H 0.231639 0.144344 0.218973 0.104 Uiso 1 1 calc R . . . .
C121 C 0.3815(5) 0.3122(3) 0.2318(4) 0.070(2) Uani 1 1 d . . . . .
H121 H 0.391449 0.309500 0.262539 0.084 Uiso 1 1 calc R . . . .
C122 C 0.4238(4) 0.3478(4) 0.2073(4) 0.075(3) Uani 1 1 d . . . . .
C123 C 0.4814(5) 0.3767(4) 0.2299(5) 0.087(3) Uani 1 1 d . . . . .
H123 H 0.492915 0.375154 0.260606 0.105 Uiso 1 1 calc R . . . .
C124 C 0.5210(5) 0.4082(5) 0.2045(6) 0.104(5) Uani 1 1 d . . . . .
H124 H 0.558837 0.429303 0.217967 0.125 Uiso 1 1 calc R . . . .
C125 C 0.5022(6) 0.4070(5) 0.1584(6) 0.106(4) Uani 1 1 d . . . . .
H125 H 0.529224 0.425522 0.140596 0.128 Uiso 1 1 calc R . . . .
C126 C 0.4446(5) 0.3787(4) 0.1399(5) 0.091(3) Uani 1 1 d . . . . .
H126 H 0.431154 0.379842 0.109281 0.109 Uiso 1 1 calc R . . . .
Zn3 Zn 0.69890(5) 0.77096(4) 0.39297(4) 0.0598(3) Uani 1 1 d . . . . .
Zn4 Zn 0.01183(6) 0.80412(5) 0.14469(4) 0.0624(3) Uani 1 1 d . . . . .
O10 O 0.5244(3) 0.6721(2) 0.2918(2) 0.0597(14) Uani 1 1 d . . . . .
O11 O 0.4615(4) 0.7709(3) 0.1030(3) 0.0929(15) Uani 1 1 d . U . . .
O12 O 0.2301(3) 0.8998(2) 0.1745(2) 0.0678(15) Uani 1 1 d . . . . .
O13 O 0.5643(3) 0.8760(2) 0.2782(3) 0.0763(19) Uani 1 1 d . . . . .
O14 O 0.3354(3) 1.0105(2) 0.3476(3) 0.094(3) Uani 1 1 d . . . . .
O15 O 0.1459(3) 0.8040(2) 0.2903(2) 0.0589(13) Uani 1 1 d . . . . .
O16 O 0.4636(3) 0.8079(3) 0.4049(3) 0.0754(18) Uani 1 1 d . . . . .
O17 O 0.2762(3) 0.6022(3) 0.3592(3) 0.0807(19) Uani 1 1 d . . . . .
O18 O 0.2206(3) 0.6956(3) 0.1716(2) 0.0700(16) Uani 1 1 d . . . . .
N13 N 0.7769(3) 0.7214(3) 0.3690(3) 0.0595(18) Uani 1 1 d . . . . .
N14 N 0.6400(3) 0.6967(3) 0.3652(3) 0.0587(17) Uani 1 1 d . . . . .
N15 N 0.0812(3) 0.8770(3) 0.1533(2) 0.0583(16) Uani 1 1 d . . . . .
N16 N -0.0062(4) 0.8415(3) 0.0814(2) 0.0617(17) Uani 1 1 d . . . . .
N17 N 0.7650(4) 0.8435(3) 0.4084(3) 0.0797(17) Uani 1 1 d . U . . .
N18 N 0.6809(3) 0.8170(2) 0.3309(2) 0.0516(15) Uani 1 1 d . . . . .
N19 N 0.0300(3) 0.7842(3) 0.2156(2) 0.0558(15) Uani 1 1 d . . . . .
N20 N -0.0723(3) 0.8466(3) 0.1692(3) 0.069(2) Uani 1 1 d . . . . .
N21 N 0.7128(4) 0.7373(3) 0.4595(3) 0.0686(17) Uani 1 1 d . U . . .
N22 N 0.6141(3) 0.8092(3) 0.4213(3) 0.070(2) Uani 1 1 d . . . . .
N23 N 0.0900(3) 0.7470(3) 0.1275(2) 0.0589(16) Uani 1 1 d . . . . .
N24 N -0.0459(4) 0.7282(3) 0.1280(3) 0.0649(18) Uani 1 1 d . . . . .
C127 C 0.8435(4) 0.7348(4) 0.3695(4) 0.069(2) Uani 1 1 d . . . . .
H127 H 0.861108 0.766864 0.384683 0.083 Uiso 1 1 calc R . . . .
C128 C 0.8864(4) 0.7032(4) 0.3485(4) 0.078(3) Uani 1 1 d . . . . .
H128 H 0.933043 0.713039 0.350293 0.093 Uiso 1 1 calc R . . . .
C129 C 0.8616(4) 0.6575(4) 0.3251(4) 0.081(3) Uani 1 1 d . . . . .
H129 H 0.891170 0.635721 0.310841 0.097 Uiso 1 1 calc R . . . .
C130 C 0.7908(4) 0.6427(3) 0.3220(4) 0.073(3) Uani 1 1 d . . . . .
H130 H 0.772011 0.611355 0.306174 0.088 Uiso 1 1 calc R . . . .
C131 C 0.7513(4) 0.6776(3) 0.3441(3) 0.060(2) Uani 1 1 d . . . . .
C132 C 0.6761(4) 0.6644(3) 0.3441(3) 0.0555(19) Uani 1 1 d . . . . .
H132 H 0.655930 0.633019 0.328972 0.067 Uiso 1 1 calc R . . . .
C133 C 0.5678(3) 0.6822(3) 0.3704(3) 0.0547(19) Uani 1 1 d . . . . .
H133 H 0.542009 0.717230 0.370422 0.066 Uiso 1 1 calc R . . . .
C134 C 0.5656(4) 0.6554(3) 0.4137(3) 0.0585(19) Uani 1 1 d . . . . .
C135 C 0.6103(4) 0.6127(3) 0.4295(3) 0.067(2) Uani 1 1 d . . . . .
H135 H 0.643768 0.600637 0.412946 0.081 Uiso 1 1 calc R . . . .
C136 C 0.6058(5) 0.5883(4) 0.4689(3) 0.075(3) Uani 1 1 d . . . . .
H136 H 0.637671 0.560783 0.479431 0.090 Uiso 1 1 calc R . . . .
C137 C 0.5549(6) 0.6033(5) 0.4938(4) 0.087(3) Uani 1 1 d . . . . .
H137 H 0.550876 0.584830 0.519943 0.104 Uiso 1 1 calc R . . . .
C138 C 0.5096(5) 0.6466(4) 0.4790(4) 0.079(3) Uani 1 1 d . . . . .
H138 H 0.476428 0.658962 0.495750 0.094 Uiso 1 1 calc R . . . .
C139 C 0.5151(4) 0.6707(4) 0.4389(3) 0.072(2) Uani 1 1 d . . . . .
H139 H 0.483624 0.698384 0.428268 0.086 Uiso 1 1 calc R . . . .
C140 C 0.5290(4) 0.6454(3) 0.3331(3) 0.0572(19) Uani 1 1 d . . . . .
H14A H 0.553195 0.610225 0.331875 0.069 Uiso 1 1 calc R . . . .
H14B H 0.482522 0.637562 0.339230 0.069 Uiso 1 1 calc R . . . .
C141 C 0.4892(4) 0.6380(4) 0.2555(4) 0.072(3) Uani 1 1 d . . . . .
H14C H 0.444040 0.626257 0.261741 0.086 Uiso 1 1 calc R . . . .
H14D H 0.516451 0.604922 0.251556 0.086 Uiso 1 1 calc R . . . .
C142 C 0.4808(4) 0.6721(3) 0.2146(3) 0.062(2) Uani 1 1 d . . . . .
C143 C 0.4459(4) 0.7227(3) 0.2124(3) 0.062(2) Uani 1 1 d . . . . .
H143 H 0.427158 0.736057 0.236718 0.074 Uiso 1 1 calc R . . . .
C144 C 0.4393(4) 0.7525(4) 0.1745(3) 0.067(2) Uani 1 1 d . . . . .
C145 C 0.4074(4) 0.8048(4) 0.1599(3) 0.072(2) Uani 1 1 d . . . . .
C146 C 0.3653(4) 0.8440(4) 0.1775(4) 0.070(2) Uani 1 1 d . . . . .
H146 H 0.352904 0.838907 0.205408 0.084 Uiso 1 1 calc R . . . .
C147 C 0.3419(5) 0.8917(4) 0.1523(4) 0.083(2) Uani 1 1 d . U . . .
C148 C 0.3596(5) 0.8979(5) 0.1123(4) 0.0900(19) Uani 1 1 d . U . . .
H148 H 0.344292 0.929920 0.096892 0.108 Uiso 1 1 calc R . . . .
C149 C 0.3991(6) 0.8607(5) 0.0918(4) 0.0940(19) Uani 1 1 d . U . . .
H149 H 0.409750 0.866078 0.063460 0.113 Uiso 1 1 calc R . . . .
C150 C 0.4213(6) 0.8145(5) 0.1173(4) 0.0916(18) Uani 1 1 d . U . . .
C151 C 0.4688(6) 0.7340(5) 0.1376(4) 0.0876(18) Uani 1 1 d . U . . .
C152 C 0.5039(5) 0.6832(4) 0.1389(4) 0.0865(18) Uani 1 1 d . U . . .
H152 H 0.523358 0.670167 0.114779 0.104 Uiso 1 1 calc R . . . .
C153 C 0.5087(5) 0.6532(5) 0.1776(4) 0.085(2) Uani 1 1 d . U . . .
H153 H 0.531370 0.618942 0.179109 0.101 Uiso 1 1 calc R . . . .
C154 C 0.2929(4) 0.9296(4) 0.1720(4) 0.074(3) Uani 1 1 d . . . . .
H15A H 0.314125 0.941941 0.201426 0.088 Uiso 1 1 calc R . . . .
H15B H 0.282771 0.962225 0.153637 0.088 Uiso 1 1 calc R . . . .
C155 C 0.1823(4) 0.9336(3) 0.1939(3) 0.063(2) Uani 1 1 d . . . . .
H15C H 0.170634 0.966594 0.176176 0.075 Uiso 1 1 calc R . . . .
H15D H 0.203041 0.945544 0.223568 0.075 Uiso 1 1 calc R . . . .
C156 C 0.1162(4) 0.8989(3) 0.1959(3) 0.060(2) Uani 1 1 d . . . . .
H156 H 0.130518 0.866662 0.214567 0.072 Uiso 1 1 calc R . . . .
C157 C 0.0668(4) 0.9324(3) 0.2193(3) 0.062(2) Uani 1 1 d . . . . .
C158 C 0.0207(5) 0.9700(4) 0.1957(3) 0.069(2) Uani 1 1 d . . . . .
H158 H 0.019399 0.975051 0.165372 0.083 Uiso 1 1 calc R . . . .
C159 C -0.0233(5) 0.9998(4) 0.2193(4) 0.074(3) Uani 1 1 d . . . . .
H159 H -0.055765 1.023803 0.203892 0.088 Uiso 1 1 calc R . . . .
C160 C -0.0208(6) 0.9952(4) 0.2639(4) 0.091(3) Uani 1 1 d . . . . .
H160 H -0.050643 1.016104 0.278586 0.109 Uiso 1 1 calc R . . . .
C161 C 0.0264(5) 0.9590(4) 0.2874(4) 0.080(3) Uani 1 1 d . . . . .
H161 H 0.029782 0.955658 0.317965 0.097 Uiso 1 1 calc R . . . .
C162 C 0.0685(5) 0.9280(3) 0.2636(3) 0.067(2) Uani 1 1 d . . . . .
H162 H 0.099595 0.902954 0.278979 0.080 Uiso 1 1 calc R . . . .
C163 C 0.0855(5) 0.8992(4) 0.1170(3) 0.064(2) Uani 1 1 d . . . . .
H163 H 0.118512 0.927007 0.116006 0.077 Uiso 1 1 calc R . . . .
C164 C 0.0403(5) 0.8829(4) 0.0761(3) 0.070(2) Uani 1 1 d . . . . .
C165 C 0.0407(6) 0.9079(4) 0.0366(4) 0.086(3) Uani 1 1 d . . . . .
H165 H 0.072759 0.936176 0.034390 0.103 Uiso 1 1 calc R . . . .
C166 C -0.0053(7) 0.8923(5) -0.0001(4) 0.100(4) Uani 1 1 d . . . . .
H166 H -0.005405 0.909238 -0.027389 0.119 Uiso 1 1 calc R . . . .
C167 C -0.0524(7) 0.8495(5) 0.0052(4) 0.104(4) Uani 1 1 d . . . . .
H167 H -0.084482 0.836978 -0.018817 0.125 Uiso 1 1 calc R . . . .
C168 C -0.0504(6) 0.8265(4) 0.0459(4) 0.084(3) Uani 1 1 d . . . . .
H168 H -0.082360 0.798460 0.048939 0.100 Uiso 1 1 calc R . . . .
C169 C 0.8034(5) 0.8551(4) 0.4476(4) 0.0868(18) Uani 1 1 d . U . . .
H169 H 0.806766 0.829406 0.470449 0.104 Uiso 1 1 calc R . . . .
C170 C 0.8387(5) 0.9065(4) 0.4544(5) 0.0917(19) Uani 1 1 d . U . . .
H170 H 0.866548 0.914652 0.481373 0.110 Uiso 1 1 calc R . . . .
C171 C 0.8318(5) 0.9443(5) 0.4207(5) 0.0929(19) Uani 1 1 d . U . . .
H171 H 0.854410 0.978593 0.425226 0.111 Uiso 1 1 calc R . . . .
C172 C 0.7913(5) 0.9322(4) 0.3797(5) 0.0895(19) Uani 1 1 d . U . . .
H172 H 0.787794 0.957197 0.356323 0.107 Uiso 1 1 calc R . . . .
C173 C 0.7563(5) 0.8811(4) 0.3752(4) 0.0821(18) Uani 1 1 d . U . . .
C174 C 0.7118(4) 0.8652(3) 0.3343(3) 0.065(2) Uani 1 1 d . . . . .
H174 H 0.705299 0.889621 0.310594 0.078 Uiso 1 1 calc R . . . .
C175 C 0.6430(4) 0.7987(3) 0.2879(3) 0.0562(19) Uani 1 1 d . . . . .
H175 H 0.604400 0.775433 0.294281 0.067 Uiso 1 1 calc R . . . .
C176 C 0.6869(4) 0.7620(3) 0.2638(3) 0.063(2) Uani 1 1 d . . . . .
C177 C 0.7547(4) 0.7777(4) 0.2578(4) 0.073(2) Uani 1 1 d . . . . .
H177 H 0.774748 0.810174 0.271134 0.087 Uiso 1 1 calc R . . . .
C178 C 0.7909(5) 0.7451(4) 0.2324(4) 0.086(3) Uani 1 1 d . . . . .
H178 H 0.835172 0.756399 0.228265 0.103 Uiso 1 1 calc R . . . .
C179 C 0.7640(5) 0.6960(4) 0.2126(4) 0.084(3) Uani 1 1 d . . . . .
H179 H 0.790544 0.674136 0.196278 0.101 Uiso 1 1 calc R . . . .
C180 C 0.6972(5) 0.6793(4) 0.2172(4) 0.084(3) Uani 1 1 d . . . . .
H180 H 0.677758 0.646804 0.203592 0.101 Uiso 1 1 calc R . . . .
C181 C 0.6600(4) 0.7132(4) 0.2432(3) 0.068(2) Uani 1 1 d . . . . .
H181 H 0.615290 0.702251 0.246782 0.081 Uiso 1 1 calc R . . . .
C182 C 0.6105(5) 0.8445(4) 0.2568(4) 0.075(3) Uani 1 1 d . . . . .
H18A H 0.646768 0.868493 0.248961 0.090 Uiso 1 1 calc R . . . .
H18B H 0.585700 0.827778 0.229704 0.090 Uiso 1 1 calc R . . . .
C183 C 0.5323(5) 0.9197(4) 0.2494(4) 0.091(4) Uani 1 1 d . . . . .
H18C H 0.509064 0.903889 0.221485 0.109 Uiso 1 1 calc R . . . .
H18D H 0.567029 0.946256 0.243199 0.109 Uiso 1 1 calc R . . . .
C184 C 0.4801(5) 0.9477(4) 0.2745(5) 0.0910(19) Uani 1 1 d . U . . .
C185 C 0.4227(4) 0.9144(4) 0.2819(4) 0.0867(19) Uani 1 1 d . U . . .
H185 H 0.416736 0.877978 0.271033 0.104 Uiso 1 1 calc R . . . .
C186 C 0.3754(5) 0.9391(4) 0.3066(4) 0.0850(19) Uani 1 1 d . U . . .
C187 C 0.3131(3) 0.9210(3) 0.3223(3) 0.060(2) Uani 1 1 d . . . . .
C188 C 0.2738(4) 0.8714(4) 0.3169(3) 0.061(2) Uani 1 1 d . . . . .
H188 H 0.285642 0.842151 0.299225 0.074 Uiso 1 1 calc R . . . .
C189 C 0.2157(4) 0.8675(4) 0.3393(3) 0.064(2) Uani 1 1 d . . . . .
C190 C 0.1982(4) 0.9140(4) 0.3655(3) 0.068(2) Uani 1 1 d . . . . .
H190 H 0.160526 0.910634 0.380679 0.081 Uiso 1 1 calc R . . . .
C191 C 0.2348(4) 0.9633(4) 0.3690(4) 0.082(3) Uani 1 1 d . . . . .
H191 H 0.221761 0.993625 0.385042 0.098 Uiso 1 1 calc R . . . .
C192 C 0.2919(4) 0.9653(3) 0.3473(4) 0.069(2) Uani 1 1 d . . . . .
C193 C 0.3856(5) 0.9938(4) 0.3218(5) 0.0888(19) Uani 1 1 d . U . . .
C194 C 0.4420(5) 1.0260(4) 0.3155(5) 0.095(2) Uani 1 1 d . U . . .
H194 H 0.450070 1.061537 0.327885 0.114 Uiso 1 1 calc R . . . .
C195 C 0.4864(5) 1.0006(4) 0.2886(5) 0.095(2) Uani 1 1 d . U . . .
H195 H 0.521957 1.022032 0.280328 0.114 Uiso 1 1 calc R . . . .
C196 C 0.1753(4) 0.8143(3) 0.3356(3) 0.061(2) Uani 1 1 d . . . . .
H19A H 0.205698 0.783780 0.346433 0.073 Uiso 1 1 calc R . . . .
H19B H 0.138555 0.816810 0.353639 0.073 Uiso 1 1 calc R . . . .
C197 C 0.1087(4) 0.7527(3) 0.2851(3) 0.066(2) Uani 1 1 d . . . . .
H19C H 0.070647 0.753924 0.302151 0.079 Uiso 1 1 calc R . . . .
H19D H 0.139420 0.722432 0.296191 0.079 Uiso 1 1 calc R . . . .
C198 C 0.0801(4) 0.7421(3) 0.2362(3) 0.063(2) Uani 1 1 d . . . . .
H198 H 0.119647 0.741914 0.219824 0.076 Uiso 1 1 calc R . . . .
C199 C 0.0467(4) 0.6847(4) 0.2307(3) 0.062(2) Uani 1 1 d . . . . .
C200 C -0.0225(5) 0.6747(4) 0.2332(3) 0.072(2) Uani 1 1 d . . . . .
H200 H -0.051797 0.704068 0.237710 0.086 Uiso 1 1 calc R . . . .
C201 C -0.0478(5) 0.6209(4) 0.2290(4) 0.076(3) Uani 1 1 d . . . . .
H201 H -0.094362 0.614707 0.231045 0.092 Uiso 1 1 calc R . . . .
C202 C -0.0080(5) 0.5769(4) 0.2219(4) 0.083(3) Uani 1 1 d . . . . .
H202 H -0.026523 0.540994 0.218818 0.100 Uiso 1 1 calc R . . . .
C203 C 0.0622(5) 0.5867(4) 0.2195(4) 0.081(3) Uani 1 1 d . . . . .
H203 H 0.091063 0.556822 0.215452 0.098 Uiso 1 1 calc R . . . .
C204 C 0.0890(5) 0.6399(4) 0.2229(4) 0.081(3) Uani 1 1 d . . . . .
H204 H 0.135305 0.646005 0.219989 0.098 Uiso 1 1 calc R . . . .
C205 C -0.0082(4) 0.8111(3) 0.2377(4) 0.067(2) Uani 1 1 d . . . . .
H205 H -0.001162 0.808939 0.268505 0.081 Uiso 1 1 calc R . . . .
C206 C -0.0651(4) 0.8465(3) 0.2144(3) 0.064(2) Uani 1 1 d . . . . .
C207 C -0.1098(4) 0.8751(4) 0.2385(4) 0.078(3) Uani 1 1 d . . . . .
H207 H -0.103525 0.874431 0.269370 0.094 Uiso 1 1 calc R . . . .
C208 C -0.1637(5) 0.9043(5) 0.2143(5) 0.100(4) Uani 1 1 d . . . . .
H208 H -0.194991 0.924239 0.228542 0.120 Uiso 1 1 calc R . . . .
C209 C -0.1700(5) 0.9035(5) 0.1700(5) 0.095(4) Uani 1 1 d . . . . .
H209 H -0.206949 0.922581 0.153762 0.114 Uiso 1 1 calc R . . . .
C210 C -0.1237(5) 0.8753(4) 0.1470(4) 0.085(3) Uani 1 1 d . . . . .
H210 H -0.129031 0.876745 0.116233 0.102 Uiso 1 1 calc R . . . .
C211 C 0.7590(5) 0.6988(4) 0.4775(4) 0.080(2) Uani 1 1 d . U . . .
H211 H 0.794363 0.687648 0.462058 0.096 Uiso 1 1 calc R . . . .
C212 C 0.7552(6) 0.6758(5) 0.5174(4) 0.100(3) Uani 1 1 d . U . . .
H212 H 0.789051 0.651015 0.530139 0.120 Uiso 1 1 calc R . . . .
C213 C 0.7017(7) 0.6895(5) 0.5382(4) 0.103(3) Uani 1 1 d . U . . .
H213 H 0.696572 0.671927 0.564538 0.123 Uiso 1 1 calc R . . . .
C214 C 0.6537(6) 0.7297(5) 0.5210(4) 0.096(3) Uani 1 1 d . U . . .
H214 H 0.619512 0.741580 0.537108 0.115 Uiso 1 1 calc R . . . .
C215 C 0.6570(5) 0.7509(5) 0.4815(3) 0.078(2) Uani 1 1 d . U . . .
C216 C 0.6108(5) 0.7920(5) 0.4603(4) 0.081(3) Uani 1 1 d . . . . .
H216 H 0.577011 0.806875 0.475467 0.097 Uiso 1 1 calc R . . . .
C217 C 0.575(3) 0.854(3) 0.4077(17) 0.077(6) Uani 0.4 1 d . U P A 1
H217 H 0.571852 0.852862 0.375260 0.092 Uiso 0.4 1 calc R . P A 1
C218 C 0.610(2) 0.9098(18) 0.4215(12) 0.080(4) Uani 0.4 1 d . U P A 1
C219 C 0.6029(16) 0.9494(14) 0.3937(11) 0.080(4) Uani 0.4 1 d . U P A 1
H219 H 0.579155 0.943397 0.365084 0.096 Uiso 0.4 1 calc R . P A 1
C220 C 0.6328(15) 1.0051(12) 0.4073(12) 0.081(4) Uani 0.4 1 d . U P A 1
H220 H 0.628412 1.034259 0.387205 0.097 Uiso 0.4 1 calc R . P A 1
C221 C 0.6640(15) 1.0126(14) 0.4463(12) 0.081(4) Uani 0.4 1 d . U P A 1
H221 H 0.681561 1.047792 0.455132 0.097 Uiso 0.4 1 calc R . P A 1
C222 C 0.6731(15) 0.9679(11) 0.4775(11) 0.081(4) Uani 0.4 1 d . U P A 1
H222 H 0.697213 0.974809 0.505831 0.097 Uiso 0.4 1 calc R . P A 1
C223 C 0.6468(16) 0.9139(12) 0.4665(11) 0.081(4) Uani 0.4 1 d . U P A 1
H223 H 0.652255 0.884197 0.486065 0.097 Uiso 0.4 1 calc R . P A 1
C224 C 0.5005(4) 0.8600(4) 0.4155(4) 0.079(3) Uani 1 1 d . . . . .
H22A H 0.499636 0.870055 0.446328 0.095 Uiso 0.4 1 calc R . P A 1
H22B H 0.477789 0.889366 0.397079 0.095 Uiso 0.4 1 calc R . P A 1
H22C H 0.508777 0.866196 0.447397 0.095 Uiso 0.6 1 calc R . P A 2
H22D H 0.473136 0.890761 0.401850 0.095 Uiso 0.6 1 calc R . P A 2
C225 C 0.3966(4) 0.8085(4) 0.4188(4) 0.078(3) Uani 1 1 d . . . . .
H22E H 0.368971 0.839126 0.405029 0.093 Uiso 1 1 calc R . . . .
H22F H 0.401629 0.813360 0.450788 0.093 Uiso 1 1 calc R . . . .
C226 C 0.3614(4) 0.7536(4) 0.4049(4) 0.065(2) Uani 1 1 d . . . . .
C227 C 0.3491(4) 0.7399(3) 0.3600(3) 0.066(2) Uani 1 1 d . . . . .
H227 H 0.360356 0.765062 0.339218 0.079 Uiso 1 1 calc R . . . .
C228 C 0.3198(4) 0.6883(3) 0.3461(3) 0.059(2) Uani 1 1 d . . . . .
C229 C 0.2991(4) 0.6611(4) 0.3045(3) 0.060(2) Uani 1 1 d . . . . .
C230 C 0.2962(4) 0.6727(4) 0.2600(3) 0.066(2) Uani 1 1 d . . . . .
H230 H 0.309078 0.708163 0.252234 0.080 Uiso 1 1 calc R . . . .
C231 C 0.2753(4) 0.6349(4) 0.2273(4) 0.072(3) Uani 1 1 d . . . . .
C232 C 0.2503(5) 0.5832(4) 0.2393(4) 0.074(3) Uani 1 1 d . . . . .
H232 H 0.233195 0.557617 0.217107 0.089 Uiso 1 1 calc R . . . .
C233 C 0.2503(5) 0.5697(4) 0.2814(4) 0.078(3) Uani 1 1 d . . . . .
H233 H 0.235418 0.534535 0.288324 0.094 Uiso 1 1 calc R . . . .
C234 C 0.2727(4) 0.6084(4) 0.3150(4) 0.070(2) Uani 1 1 d . . . . .
C235 C 0.3042(4) 0.6525(4) 0.3782(4) 0.071(3) Uani 1 1 d . . . . .
C236 C 0.3139(4) 0.6635(4) 0.4225(4) 0.075(3) Uani 1 1 d . . . . .
H236 H 0.302574 0.638192 0.443150 0.090 Uiso 1 1 calc R . . . .
C237 C 0.3430(5) 0.7171(4) 0.4347(4) 0.083(3) Uani 1 1 d . . . . .
H237 H 0.349770 0.727600 0.464579 0.099 Uiso 1 1 calc R . . . .
C238 C 0.2707(5) 0.6515(4) 0.1814(4) 0.080(3) Uani 1 1 d . . . . .
H23A H 0.316000 0.664191 0.176073 0.097 Uiso 1 1 calc R . . . .
H23B H 0.257113 0.619641 0.162035 0.097 Uiso 1 1 calc R . . . .
C239 C 0.2138(4) 0.7144(4) 0.1281(3) 0.070(2) Uani 1 1 d . . . . .
H23C H 0.197917 0.683983 0.107689 0.084 Uiso 1 1 calc R . . . .
H23D H 0.258805 0.726739 0.121938 0.084 Uiso 1 1 calc R . . . .
C240 C 0.1624(4) 0.7623(4) 0.1209(3) 0.065(2) Uani 1 1 d . . . . .
H240 H 0.179155 0.792579 0.141720 0.078 Uiso 1 1 calc R . . . .
C241 C 0.1606(6) 0.7829(5) 0.0745(4) 0.0881(18) Uani 1 1 d . U . . .
C242 C 0.2023(6) 0.8296(5) 0.0670(4) 0.0940(19) Uani 1 1 d . U . . .
H242 H 0.229460 0.846863 0.091270 0.113 Uiso 1 1 calc R . . . .
C243 C 0.2041(6) 0.8507(5) 0.0246(4) 0.099(2) Uani 1 1 d . U . . .
H243 H 0.230590 0.882186 0.021052 0.119 Uiso 1 1 calc R . . . .
C244 C 0.1669(6) 0.8248(5) -0.0112(5) 0.102(2) Uani 1 1 d . U . . .
H244 H 0.171163 0.836926 -0.039479 0.122 Uiso 1 1 calc R . . . .
C245 C 0.1202(7) 0.7781(5) -0.0063(4) 0.098(2) Uani 1 1 d . U . . .
H245 H 0.091557 0.762269 -0.030594 0.118 Uiso 1 1 calc R . . . .
C246 C 0.1210(6) 0.7588(5) 0.0363(4) 0.0920(19) Uani 1 1 d . U . . .
H246 H 0.093682 0.727846 0.040007 0.110 Uiso 1 1 calc R . . . .
C247 C 0.0698(4) 0.6964(4) 0.1216(3) 0.066(2) Uani 1 1 d . . . . .
H247 H 0.100539 0.668183 0.116784 0.079 Uiso 1 1 calc R . . . .
C248 C -0.0058(4) 0.6843(3) 0.1229(3) 0.064(2) Uani 1 1 d . . . . .
C249 C -0.0302(5) 0.6297(4) 0.1153(4) 0.076(3) Uani 1 1 d . . . . .
H249 H -0.000070 0.600233 0.112575 0.091 Uiso 1 1 calc R . . . .
C250 C -0.1034(5) 0.6211(5) 0.1117(4) 0.086(3) Uani 1 1 d . . . . .
H250 H -0.123062 0.585834 0.106012 0.104 Uiso 1 1 calc R . . . .
C251 C -0.1443(5) 0.6675(4) 0.1172(4) 0.078(3) Uani 1 1 d . . . . .
H251 H -0.192127 0.663465 0.115743 0.093 Uiso 1 1 calc R . . . .
C252 C -0.1144(4) 0.7187(4) 0.1246(3) 0.070(2) Uani 1 1 d . . . . .
H252 H -0.143206 0.749003 0.127460 0.085 Uiso 1 1 calc R . . . .
Cl70 Cl 0.01349(12) 0.15825(11) 0.61946(9) 0.0773(6) Uani 1 1 d D . . . .
O71 O -0.0352(4) 0.1133(3) 0.6111(3) 0.102(3) Uani 1 1 d . . . . .
O72 O 0.0540(8) 0.1623(9) 0.5859(5) 0.071(5) Uani 0.5 1 d . . P B 1
O73 O 0.0496(10) 0.1622(7) 0.6607(5) 0.091(4) Uani 0.5 1 d . . P B 1
O74 O -0.0313(7) 0.2121(6) 0.6126(6) 0.086(4) Uani 0.5 1 d . . P B 1
Cl60 Cl 0.7172(2) 0.01950(13) 0.25274(19) 0.0831(11) Uani 0.7 1 d D U P C 1
O61 O 0.7090(11) -0.0385(5) 0.2531(8) 0.111(7) Uani 0.7 1 d D U P C 1
O62 O 0.7495(7) 0.0341(5) 0.2159(5) 0.141(5) Uani 0.7 1 d D U P C 1
O63 O 0.7579(8) 0.0423(7) 0.2930(6) 0.142(6) Uani 0.7 1 d D U P C 1
O64 O 0.6471(5) 0.0431(4) 0.2463(5) 0.113(4) Uani 0.7 1 d D U P C 1
Cl50 Cl 0.45636(12) 0.34129(11) 0.37728(10) 0.0797(7) Uani 1 1 d . . . . .
O51 O 0.4151(4) 0.3880(4) 0.3855(3) 0.113(3) Uani 1 1 d . U . . .
O52 O 0.4695(9) 0.3376(8) 0.3337(6) 0.103(3) Uani 0.5 1 d . U P D 1
O53 O 0.4150(7) 0.2888(6) 0.3825(6) 0.088(3) Uani 0.5 1 d . U P D 1
O54 O 0.5177(6) 0.3389(8) 0.4110(7) 0.075(4) Uani 0.5 1 d . U P D 1
Cl40 Cl 0.15507(14) 0.04411(10) 0.09000(10) 0.0845(7) Uani 1 1 d . . . . .
O43 O 0.0826(4) 0.0340(3) 0.0921(4) 0.112(3) Uani 1 1 d . . . . .
O41 O 0.1658(5) 0.0876(3) 0.0614(3) 0.123(3) Uani 1 1 d . . . . .
O42 O 0.1855(5) 0.0610(4) 0.1337(3) 0.111(3) Uani 1 1 d . . . . .
O44 O 0.1877(4) -0.0048(3) 0.0761(4) 0.132(4) Uani 1 1 d . . . . .
Cl30 Cl 0.14525(14) 0.55004(10) 0.09191(11) 0.0855(7) Uani 1 1 d . . . . .
O31 O 0.1379(4) 0.5715(3) 0.1353(3) 0.101(2) Uani 1 1 d . . . . .
O32 O 0.1196(5) 0.5910(3) 0.0603(3) 0.114(3) Uani 1 1 d . . . . .
O34 O 0.2180(4) 0.5379(4) 0.0923(4) 0.119(3) Uani 1 1 d . . . . .
O33 O 0.1058(4) 0.4999(3) 0.0839(3) 0.108(3) Uani 1 1 d . . . . .
Cl20 Cl 0.66145(14) 0.51911(10) 0.26061(13) 0.0995(10) Uani 1 1 d . . . . .
O22 O 0.7324(4) 0.5400(4) 0.2561(5) 0.152(5) Uani 1 1 d . . . . .
O24 O 0.6154(5) 0.5375(4) 0.2246(4) 0.148(5) Uani 1 1 d . . . . .
O21 O 0.6441(6) 0.5380(4) 0.2997(4) 0.142(4) Uani 1 1 d . . . . .
O23 O 0.6650(4) 0.4608(3) 0.2596(3) 0.109(3) Uani 1 1 d . . . . .
N700 N 0.1270(7) 0.0119(5) 0.4496(4) 0.126(4) Uani 1 1 d . . . . .
C701 C 0.0759(8) 0.0184(4) 0.4261(4) 0.093(3) Uani 1 1 d . . . . .
C702 C 0.0137(7) 0.0267(5) 0.3975(5) 0.112(4) Uani 1 1 d . . . . .
H70C H 0.023514 0.041328 0.369951 0.167 Uiso 1 1 calc GR . . . .
H70D H -0.014660 0.052689 0.410766 0.167 Uiso 1 1 calc GR . . . .
H70E H -0.010574 -0.008194 0.391959 0.167 Uiso 1 1 calc GR . . . .
N800 N 0.3507(7) 0.5138(4) 0.4522(4) 0.115(4) Uani 1 1 d . . . . .
C801 C 0.3866(8) 0.5191(4) 0.4269(4) 0.097(4) Uani 1 1 d . . . . .
C802 C 0.4374(6) 0.5278(5) 0.3962(5) 0.114(4) Uani 1 1 d . . . . .
H80A H 0.415330 0.547325 0.370465 0.170 Uiso 1 1 calc GR . . . .
H80B H 0.453828 0.492359 0.387216 0.170 Uiso 1 1 calc GR . . . .
H80C H 0.475998 0.549490 0.410897 0.170 Uiso 1 1 calc GR . . . .
N900 N 0.3070(10) 0.1061(9) 0.4472(8) 0.101(4) Uani 0.5 1 d . U P . .
C901 C 0.3282(12) 0.1296(9) 0.4155(9) 0.091(4) Uani 0.5 1 d . U P . .
O52A O 0.4160(9) 0.3088(8) 0.3453(7) 0.104(3) Uani 0.5 1 d . U P D 2
O73A O -0.0091(10) 0.1943(8) 0.6497(8) 0.121(7) Uani 0.5 1 d D . P B 2
O53A O 0.5082(9) 0.3648(8) 0.3499(7) 0.112(4) Uani 0.5 1 d . U P D 2
O74A O 0.0758(8) 0.1317(11) 0.6436(7) 0.157(10) Uani 0.5 1 d D . P B 2
O54A O 0.4926(7) 0.3222(9) 0.4121(7) 0.081(4) Uani 0.5 1 d . U P D 2
C902 C 0.3331(10) 0.1561(7) 0.3802(7) 0.075(4) Uani 0.5 1 d . U P . .
H90A H 0.381144 0.158335 0.376465 0.113 Uiso 0.5 1 calc R . P . .
H90B H 0.307045 0.136959 0.355170 0.113 Uiso 0.5 1 calc R . P . .
H90C H 0.314984 0.193128 0.382430 0.113 Uiso 0.5 1 calc R . P . .
O72A O 0.0315(11) 0.1754(13) 0.5795(7) 0.118(10) Uani 0.5 1 d D . P B 2
C1A C 0.5688(17) 0.8562(16) 0.3980(12) 0.073(3) Uani 0.6 1 d . U P A 2
H1A H 0.559342 0.848091 0.366085 0.088 Uiso 0.6 1 calc R . P A 2
C1B C 0.6071(12) 0.9133(11) 0.4058(7) 0.075(3) Uani 0.6 1 d . U P A 2
C1C C 0.6391(9) 0.9288(7) 0.4474(8) 0.077(3) Uani 0.6 1 d . U P A 2
H1C H 0.641111 0.904388 0.471004 0.093 Uiso 0.6 1 calc R . P A 2
C1D C 0.6694(9) 0.9833(8) 0.4536(8) 0.079(3) Uani 0.6 1 d . U P A 2
H1D H 0.691592 0.994603 0.481544 0.095 Uiso 0.6 1 calc R . P A 2
C1E C 0.6658(10) 1.0173(8) 0.4199(8) 0.079(3) Uani 0.6 1 d . U P A 2
H1E H 0.686888 1.052142 0.425286 0.095 Uiso 0.6 1 calc R . P A 2
C1F C 0.6327(8) 1.0055(6) 0.3762(7) 0.079(3) Uani 0.6 1 d . U P A 2
H1F H 0.630707 1.030958 0.353286 0.094 Uiso 0.6 1 calc R . P A 2
C1G C 0.6026(9) 0.9510(7) 0.3701(7) 0.076(3) Uani 0.6 1 d . U P A 2
H1G H 0.579689 0.940154 0.342251 0.091 Uiso 0.6 1 calc R . P A 2
Cl6A Cl 0.7469(7) 0.0162(4) 0.2841(4) 0.082(3) Uani 0.3 1 d . . P E 2
O61A O 0.7393(16) 0.0624(12) 0.2549(11) 0.119(10) Uiso 0.3 1 d D . P E 2
O62A O 0.8150(14) 0.0041(13) 0.2982(11) 0.129(11) Uiso 0.3 1 d D . P E 2
O63A O 0.7149(16) 0.0274(14) 0.3215(10) 0.135(12) Uiso 0.3 1 d D . P E 2
O64A O 0.712(2) -0.0317(12) 0.2622(13) 0.071(9) Uiso 0.3 1 d D . P E 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 N1 2.138(7) . ?
Zn1 N2 2.184(6) . ?
Zn1 N5 2.155(8) . ?
Zn1 N6 2.165(7) . ?
Zn1 N9 2.155(6) . ?
Zn1 N10 2.165(7) . ?
Zn2 N3 2.183(7) . ?
Zn2 N4 2.133(8) . ?
Zn2 N7 2.176(6) . ?
Zn2 N8 2.146(7) . ?
Zn2 N11 2.167(9) . ?
Zn2 N12 2.139(7) . ?
O1 C14 1.399(10) . ?
O1 C15 1.433(11) . ?
O2 C24 1.368(12) . ?
O2 C25 1.384(12) . ?
O3 C28 1.420(9) . ?
O3 C29 1.393(10) . ?
O4 C56 1.404(10) . ?
O4 C57 1.426(9) . ?
O5 C66 1.366(12) . ?
O5 C67 1.390(12) . ?
O6 C70 1.450(10) . ?
O6 C71 1.385(12) . ?
O7 C98 1.421(10) . ?
O7 C99 1.426(11) . ?
O8 C108 1.389(11) . ?
O8 C109 1.399(11) . ?
O9 C112 1.429(11) . ?
O9 C113 1.402(10) . ?
N1 C1 1.336(9) . ?
N1 C5 1.367(11) . ?
N2 C6 1.297(10) . ?
N2 C7 1.492(8) . ?
N3 C30 1.475(11) . ?
N3 C37 1.221(11) . ?
N4 C38 1.360(11) . ?
N4 C42 1.337(13) . ?
N5 C43 1.356(12) . ?
N5 C47 1.378(13) . ?
N6 C48 1.265(13) . ?
N6 C49 1.475(11) . ?
N7 C72 1.463(10) . ?
N7 C79 1.258(11) . ?
N8 C80 1.368(12) . ?
N8 C84 1.337(11) . ?
N9 C85 1.318(12) . ?
N9 C89 1.311(12) . ?
N10 C90 1.303(9) . ?
N10 C91 1.483(10) . ?
N11 C114 1.510(11) . ?
N11 C121 1.283(11) . ?
N12 C122 1.301(14) . ?
N12 C126 1.360(14) . ?
C1 H1 0.9300 . ?
C1 C2 1.384(13) . ?
C2 H2 0.9300 . ?
C2 C3 1.365(14) . ?
C3 H3 0.9300 . ?
C3 C4 1.345(12) . ?
C4 H4 0.9300 . ?
C4 C5 1.369(11) . ?
C5 C6 1.483(10) . ?
C6 H6 0.9300 . ?
C7 H7 0.9800 . ?
C7 C8 1.512(13) . ?
C7 C14 1.534(11) . ?
C8 C9 1.387(12) . ?
C8 C13 1.367(12) . ?
C9 H9 0.9300 . ?
C9 C10 1.378(14) . ?
C10 H10 0.9300 . ?
C10 C11 1.370(14) . ?
C11 H11 0.9300 . ?
C11 C12 1.379(13) . ?
C12 H12 0.9300 . ?
C12 C13 1.372(13) . ?
C13 H13 0.9300 . ?
C14 H14E 0.9700 . ?
C14 H14F 0.9700 . ?
C15 H15E 0.9700 . ?
C15 H15F 0.9700 . ?
C15 C16 1.455(13) . ?
C16 C17 1.399(12) . ?
C16 C27 1.425(13) . ?
C17 H17 0.9300 . ?
C17 C18 1.345(13) . ?
C18 C19 1.464(12) . ?
C18 C25 1.429(13) . ?
C19 C20 1.383(12) . ?
C19 C24 1.393(14) . ?
C20 H20 0.9300 . ?
C20 C21 1.342(13) . ?
C21 C22 1.367(14) . ?
C21 C28 1.515(13) . ?
C22 H22 0.9300 . ?
C22 C23 1.424(14) . ?
C23 H23 0.9300 . ?
C23 C24 1.414(14) . ?
C25 C26 1.381(13) . ?
C26 H26 0.9300 . ?
C26 C27 1.402(14) . ?
C27 H27 0.9300 . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 C30 1.527(10) . ?
C30 H30 0.9800 . ?
C30 C31 1.519(11) . ?
C31 C32 1.369(13) . ?
C31 C36 1.373(14) . ?
C32 H32 0.9300 . ?
C32 C33 1.392(13) . ?
C33 H33 0.9300 . ?
C33 C34 1.374(16) . ?
C34 H34 0.9300 . ?
C34 C35 1.330(15) . ?
C35 H35 0.9300 . ?
C35 C36 1.402(12) . ?
C36 H36 0.9300 . ?
C37 H37 0.9300 . ?
C37 C38 1.457(13) . ?
C38 C39 1.370(14) . ?
C39 H39 0.9300 . ?
C39 C40 1.366(15) . ?
C40 H40 0.9300 . ?
C40 C41 1.344(14) . ?
C41 H41 0.9300 . ?
C41 C42 1.344(16) . ?
C42 H42 0.9300 . ?
C43 H43 0.9300 . ?
C43 C44 1.367(15) . ?
C44 H44 0.9300 . ?
C44 C45 1.418(15) . ?
C45 H45 0.9300 . ?
C45 C46 1.338(16) . ?
C46 H46 0.9300 . ?
C46 C47 1.374(16) . ?
C47 C48 1.447(16) . ?
C48 H48 0.9300 . ?
C49 H49 0.9800 . ?
C49 C50 1.532(12) . ?
C49 C56 1.531(11) . ?
C50 C51 1.440(19) . ?
C50 C55 1.323(18) . ?
C51 H51 0.9300 . ?
C51 C52 1.453(14) . ?
C52 H52 0.9300 . ?
C52 C53 1.36(2) . ?
C53 H53 0.9300 . ?
C53 C54 1.34(2) . ?
C54 H54 0.9300 . ?
C54 C55 1.403(14) . ?
C55 H55 0.9300 . ?
C56 H56A 0.9700 . ?
C56 H56B 0.9700 . ?
C57 H57A 0.9700 . ?
C57 H57B 0.9700 . ?
C57 C58 1.512(12) . ?
C58 C59 1.305(14) . ?
C58 C69 1.395(14) . ?
C59 H59 0.9300 . ?
C59 C60 1.398(12) . ?
C60 C61 1.416(13) . ?
C60 C67 1.384(13) . ?
C61 C62 1.381(14) . ?
C61 C66 1.398(11) . ?
C62 H62 0.9300 . ?
C62 C63 1.400(13) . ?
C63 C64 1.412(12) . ?
C63 C70 1.451(14) . ?
C64 H64 0.9300 . ?
C64 C65 1.334(15) . ?
C65 H65 0.9300 . ?
C65 C66 1.425(14) . ?
C67 C68 1.339(15) . ?
C68 H68 0.9300 . ?
C68 C69 1.399(14) . ?
C69 H69 0.9300 . ?
C70 H70A 0.9700 . ?
C70 H70B 0.9700 . ?
C71 H71A 0.9700 . ?
C71 H71B 0.9700 . ?
C71 C72 1.545(12) . ?
C72 H72 0.9800 . ?
C72 C73 1.507(10) . ?
C73 C78 1.3900 . ?
C73 C74 1.3900 . ?
C78 H78 0.9300 . ?
C78 C77 1.3900 . ?
C77 H77 0.9300 . ?
C77 C76 1.3900 . ?
C76 H76 0.9300 . ?
C76 C75 1.3900 . ?
C75 H75 0.9300 . ?
C75 C74 1.3900 . ?
C74 H74 0.9300 . ?
C79 H79 0.9300 . ?
C79 C80 1.488(12) . ?
C80 C81 1.337(13) . ?
C81 H81 0.9300 . ?
C81 C82 1.374(13) . ?
C82 H82 0.9300 . ?
C82 C83 1.324(15) . ?
C83 H83 0.9300 . ?
C83 C84 1.379(13) . ?
C84 H84 0.9300 . ?
C85 H85 0.9300 . ?
C85 C86 1.440(13) . ?
C86 H86 0.9300 . ?
C86 C87 1.354(17) . ?
C87 H87 0.9300 . ?
C87 C88 1.374(16) . ?
C88 H88 0.9300 . ?
C88 C89 1.373(12) . ?
C89 C90 1.465(13) . ?
C90 H90 0.9300 . ?
C91 H91 0.9800 . ?
C91 C92 1.506(11) . ?
C91 C98 1.532(11) . ?
C92 C93 1.370(11) . ?
C92 C97 1.382(12) . ?
C93 H93 0.9300 . ?
C93 C94 1.388(13) . ?
C94 H94 0.9300 . ?
C94 C95 1.390(14) . ?
C95 H95 0.9300 . ?
C95 C96 1.381(12) . ?
C96 H96 0.9300 . ?
C96 C97 1.370(14) . ?
C97 H97 0.9300 . ?
C98 H98A 0.9700 . ?
C98 H98B 0.9700 . ?
C99 H99A 0.9700 . ?
C99 H99B 0.9700 . ?
C99 C100 1.506(13) . ?
C100 C101 1.422(12) . ?
C100 C111 1.391(14) . ?
C101 H101 0.9300 . ?
C101 C102 1.396(13) . ?
C102 C103 1.426(12) . ?
C102 C109 1.377(13) . ?
C103 C104 1.371(12) . ?
C103 C108 1.387(14) . ?
C104 H104 0.9300 . ?
C104 C105 1.391(11) . ?
C105 C106 1.407(13) . ?
C105 C112 1.484(12) . ?
C106 H106 0.9300 . ?
C106 C107 1.368(13) . ?
C107 H107 0.9300 . ?
C107 C108 1.406(13) . ?
C109 C110 1.404(12) . ?
C110 H110 0.9300 . ?
C110 C111 1.367(14) . ?
C111 H111 0.9300 . ?
C112 H11A 0.9700 . ?
C112 H11B 0.9700 . ?
C113 H11C 0.9700 . ?
C113 H11D 0.9700 . ?
C113 C114 1.487(14) . ?
C114 H114 0.9800 . ?
C114 C115 1.513(11) . ?
C115 C116 1.399(12) . ?
C115 C120 1.383(12) . ?
C116 H116 0.9300 . ?
C116 C117 1.388(12) . ?
C117 H117 0.9300 . ?
C117 C118 1.368(14) . ?
C118 H118 0.9300 . ?
C118 C119 1.357(14) . ?
C119 H119 0.9300 . ?
C119 C120 1.428(14) . ?
C120 H120 0.9300 . ?
C121 H121 0.9300 . ?
C121 C122 1.475(14) . ?
C122 C123 1.397(13) . ?
C123 H123 0.9300 . ?
C123 C124 1.402(17) . ?
C124 H124 0.9300 . ?
C124 C125 1.394(19) . ?
C125 H125 0.9300 . ?
C125 C126 1.352(15) . ?
C126 H126 0.9300 . ?
Zn3 N13 2.141(6) . ?
Zn3 N14 2.201(7) . ?
Zn3 N17 2.163(8) . ?
Zn3 N18 2.184(7) . ?
Zn3 N21 2.172(8) . ?
Zn3 N22 2.177(6) . ?
Zn4 N15 2.194(7) . ?
Zn4 N16 2.118(7) . ?
Zn4 N19 2.196(7) . ?
Zn4 N20 2.155(7) . ?
Zn4 N23 2.168(6) . ?
Zn4 N24 2.151(7) . ?
O10 C140 1.411(10) . ?
O10 C141 1.451(11) . ?
O11 C150 1.410(12) . ?
O11 C151 1.374(13) . ?
O12 C154 1.426(10) . ?
O12 C155 1.427(9) . ?
O13 C182 1.407(11) . ?
O13 C183 1.452(10) . ?
O14 C192 1.373(10) . ?
O14 C193 1.402(12) . ?
O15 C196 1.428(10) . ?
O15 C197 1.419(10) . ?
O16 C224 1.446(10) . ?
O16 C225 1.433(9) . ?
O17 C234 1.351(13) . ?
O17 C235 1.401(11) . ?
O18 C238 1.442(10) . ?
O18 C239 1.393(12) . ?
N13 C127 1.332(10) . ?
N13 C131 1.335(11) . ?
N14 C132 1.282(10) . ?
N14 C133 1.478(9) . ?
N15 C156 1.460(11) . ?
N15 C163 1.249(12) . ?
N16 C164 1.370(11) . ?
N16 C168 1.317(13) . ?
N17 C169 1.333(14) . ?
N17 C173 1.356(15) . ?
N18 C174 1.298(10) . ?
N18 C175 1.461(11) . ?
N19 C198 1.479(10) . ?
N19 C205 1.253(11) . ?
N20 C206 1.363(13) . ?
N20 C210 1.316(11) . ?
N21 C211 1.350(12) . ?
N21 C215 1.398(13) . ?
N22 C216 1.274(14) . ?
N22 C217 1.35(6) . ?
N22 C1A 1.54(3) . ?
N23 C240 1.499(10) . ?
N23 C247 1.275(11) . ?
N24 C248 1.333(10) . ?
N24 C252 1.338(11) . ?
C127 H127 0.9300 . ?
C127 C128 1.355(13) . ?
C128 H128 0.9300 . ?
C128 C129 1.346(14) . ?
C129 H129 0.9300 . ?
C129 C130 1.412(11) . ?
C130 H130 0.9300 . ?
C130 C131 1.377(12) . ?
C131 C132 1.495(10) . ?
C132 H132 0.9300 . ?
C133 H133 0.9800 . ?
C133 C134 1.484(12) . ?
C133 C140 1.530(11) . ?
C134 C135 1.384(11) . ?
C134 C139 1.385(12) . ?
C135 H135 0.9300 . ?
C135 C136 1.359(14) . ?
C136 H136 0.9300 . ?
C136 C137 1.385(14) . ?
C137 H137 0.9300 . ?
C137 C138 1.396(14) . ?
C138 H138 0.9300 . ?
C138 C139 1.378(14) . ?
C139 H139 0.9300 . ?
C140 H14A 0.9700 . ?
C140 H14B 0.9700 . ?
C141 H14C 0.9700 . ?
C141 H14D 0.9700 . ?
C141 C142 1.487(13) . ?
C142 C143 1.388(11) . ?
C142 C153 1.397(14) . ?
C143 H143 0.9300 . ?
C143 C144 1.357(13) . ?
C144 C145 1.444(12) . ?
C144 C151 1.407(14) . ?
C145 C146 1.404(13) . ?
C145 C150 1.391(15) . ?
C146 H146 0.9300 . ?
C146 C147 1.422(13) . ?
C147 C148 1.327(16) . ?
C147 C154 1.504(13) . ?
C148 H148 0.9300 . ?
C148 C149 1.385(15) . ?
C149 H149 0.9300 . ?
C149 C150 1.392(15) . ?
C151 C152 1.395(13) . ?
C152 H152 0.9300 . ?
C152 C153 1.382(15) . ?
C153 H153 0.9300 . ?
C154 H15A 0.9700 . ?
C154 H15B 0.9700 . ?
C155 H15C 0.9700 . ?
C155 H15D 0.9700 . ?
C155 C156 1.540(11) . ?
C156 H156 0.9800 . ?
C156 C157 1.509(11) . ?
C157 C158 1.397(12) . ?
C157 C162 1.354(13) . ?
C158 H158 0.9300 . ?
C158 C159 1.393(12) . ?
C159 H159 0.9300 . ?
C159 C160 1.361(16) . ?
C160 H160 0.9300 . ?
C160 C161 1.385(14) . ?
C161 H161 0.9300 . ?
C161 C162 1.386(13) . ?
C162 H162 0.9300 . ?
C163 H163 0.9300 . ?
C163 C164 1.456(13) . ?
C164 C165 1.355(15) . ?
C165 H165 0.9300 . ?
C165 C166 1.368(15) . ?
C166 H166 0.9300 . ?
C166 C167 1.401(16) . ?
C167 H167 0.9300 . ?
C167 C168 1.362(16) . ?
C168 H168 0.9300 . ?
C169 H169 0.9300 . ?
C169 C170 1.406(13) . ?
C170 H170 0.9300 . ?
C170 C171 1.370(17) . ?
C171 H171 0.9300 . ?
C171 C172 1.397(16) . ?
C172 H172 0.9300 . ?
C172 C173 1.397(13) . ?
C173 C174 1.448(14) . ?
C174 H174 0.9300 . ?
C175 H175 0.9800 . ?
C175 C176 1.492(11) . ?
C175 C182 1.532(11) . ?
C176 C177 1.412(11) . ?
C176 C181 1.383(12) . ?
C177 H177 0.9300 . ?
C177 C178 1.364(14) . ?
C178 H178 0.9300 . ?
C178 C179 1.380(15) . ?
C179 H179 0.9300 . ?
C179 C180 1.387(13) . ?
C180 H180 0.9300 . ?
C180 C181 1.407(13) . ?
C181 H181 0.9300 . ?
C182 H18A 0.9700 . ?
C182 H18B 0.9700 . ?
C183 H18C 0.9700 . ?
C183 H18D 0.9700 . ?
C183 C184 1.517(14) . ?
C184 C185 1.422(13) . ?
C184 C195 1.333(15) . ?
C185 H185 0.9300 . ?
C185 C186 1.404(14) . ?
C186 C187 1.439(12) . ?
C186 C193 1.388(14) . ?
C187 C188 1.406(11) . ?
C187 C192 1.400(12) . ?
C188 H188 0.9300 . ?
C188 C189 1.413(12) . ?
C189 C190 1.436(13) . ?
C189 C196 1.489(11) . ?
C190 H190 0.9300 . ?
C190 C191 1.372(13) . ?
C191 H191 0.9300 . ?
C191 C192 1.381(13) . ?
C193 C194 1.379(13) . ?
C194 H194 0.9300 . ?
C194 C195 1.414(15) . ?
C195 H195 0.9300 . ?
C196 H19A 0.9700 . ?
C196 H19B 0.9700 . ?
C197 H19C 0.9700 . ?
C197 H19D 0.9700 . ?
C197 C198 1.527(13) . ?
C198 H198 0.9800 . ?
C198 C199 1.516(12) . ?
C199 C200 1.381(12) . ?
C199 C204 1.394(11) . ?
C200 H200 0.9300 . ?
C200 C201 1.377(13) . ?
C201 H201 0.9300 . ?
C201 C202 1.343(13) . ?
C202 H202 0.9300 . ?
C202 C203 1.399(13) . ?
C203 H203 0.9300 . ?
C203 C204 1.373(13) . ?
C204 H204 0.9300 . ?
C205 H205 0.9300 . ?
C205 C206 1.490(12) . ?
C206 C207 1.399(12) . ?
C207 H207 0.9300 . ?
C207 C208 1.382(14) . ?
C208 H208 0.9300 . ?
C208 C209 1.337(18) . ?
C209 H209 0.9300 . ?
C209 C210 1.397(16) . ?
C210 H210 0.9300 . ?
C211 H211 0.9300 . ?
C211 C212 1.355(16) . ?
C212 H212 0.9300 . ?
C212 C213 1.340(17) . ?
C213 H213 0.9300 . ?
C213 C214 1.392(16) . ?
C214 H214 0.9300 . ?
C214 C215 1.326(15) . ?
C215 C216 1.426(15) . ?
C216 H216 0.9300 . ?
C217 H217 0.9800 . ?
C217 C218 1.53(7) . ?
C217 C224 1.52(6) . ?
C218 C219 1.27(5) . ?
C218 C223 1.45(5) . ?
C219 H219 0.9300 . ?
C219 C220 1.48(4) . ?
C220 H220 0.9300 . ?
C220 C221 1.26(4) . ?
C221 H221 0.9300 . ?
C221 C222 1.43(4) . ?
C222 H222 0.9300 . ?
C222 C223 1.41(4) . ?
C223 H223 0.9300 . ?
C224 H22A 0.9700 . ?
C224 H22B 0.9700 . ?
C224 H22C 0.9700 . ?
C224 H22D 0.9700 . ?
C224 C1A 1.51(4) . ?
C225 H22E 0.9700 . ?
C225 H22F 0.9700 . ?
C225 C226 1.509(12) . ?
C226 C227 1.389(14) . ?
C226 C237 1.357(14) . ?
C227 H227 0.9300 . ?
C227 C228 1.395(11) . ?
C228 C229 1.418(12) . ?
C228 C235 1.379(13) . ?
C229 C230 1.381(13) . ?
C229 C234 1.422(13) . ?
C230 H230 0.9300 . ?
C230 C231 1.355(13) . ?
C231 C232 1.403(13) . ?
C231 C238 1.448(15) . ?
C232 H232 0.9300 . ?
C232 C233 1.326(15) . ?
C233 H233 0.9300 . ?
C233 C234 1.390(14) . ?
C235 C236 1.358(15) . ?
C236 H236 0.9300 . ?
C236 C237 1.425(14) . ?
C237 H237 0.9300 . ?
C238 H23A 0.9700 . ?
C238 H23B 0.9700 . ?
C239 H23C 0.9700 . ?
C239 H23D 0.9700 . ?
C239 C240 1.519(11) . ?
C240 H240 0.9800 . ?
C240 C241 1.499(14) . ?
C241 C242 1.424(15) . ?
C241 C246 1.409(16) . ?
C242 H242 0.9300 . ?
C242 C243 1.401(17) . ?
C243 H243 0.9300 . ?
C243 C244 1.354(17) . ?
C244 H244 0.9300 . ?
C244 C245 1.464(16) . ?
C245 H245 0.9300 . ?
C245 C246 1.385(16) . ?
C246 H246 0.9300 . ?
C247 H247 0.9300 . ?
C247 C248 1.505(11) . ?
C248 C249 1.395(12) . ?
C249 H249 0.9300 . ?
C249 C250 1.425(13) . ?
C250 H250 0.9300 . ?
C250 C251 1.392(14) . ?
C251 H251 0.9300 . ?
C251 C252 1.358(13) . ?
C252 H252 0.9300 . ?
Cl70 O71 1.426(7) . ?
Cl70 O72 1.392(16) . ?
Cl70 O73 1.344(15) . ?
Cl70 O74 1.556(14) . ?
Cl70 O73A 1.377(13) . ?
Cl70 O74A 1.465(13) . ?
Cl70 O72A 1.388(17) . ?
Cl60 O61 1.400(12) . ?
Cl60 O62 1.419(11) . ?
Cl60 O63 1.452(13) . ?
Cl60 O64 1.462(9) . ?
Cl50 O51 1.420(8) . ?
Cl50 O52 1.395(19) . ?
Cl50 O53 1.517(15) . ?
Cl50 O54 1.450(16) . ?
Cl50 O52A 1.384(16) . ?
Cl50 O53A 1.518(19) . ?
Cl50 O54A 1.27(2) . ?
Cl40 O43 1.441(8) . ?
Cl40 O41 1.403(9) . ?
Cl40 O42 1.423(9) . ?
Cl40 O44 1.424(8) . ?
Cl30 O31 1.443(8) . ?
Cl30 O32 1.420(9) . ?
Cl30 O34 1.443(8) . ?
Cl30 O33 1.423(7) . ?
Cl20 O22 1.495(9) . ?
Cl20 O24 1.382(10) . ?
Cl20 O21 1.361(11) . ?
Cl20 O23 1.400(7) . ?
N700 C701 1.143(16) . ?
C701 C702 1.393(17) . ?
C702 H70C 0.9600 . ?
C702 H70D 0.9600 . ?
C702 H70E 0.9600 . ?
N800 C801 1.126(16) . ?
C801 C802 1.483(18) . ?
C802 H80A 0.9600 . ?
C802 H80B 0.9600 . ?
C802 H80C 0.9600 . ?
N900 C901 1.25(3) . ?
C901 C902 1.27(3) . ?
C902 H90A 0.9600 . ?
C902 H90B 0.9600 . ?
C902 H90C 0.9600 . ?
C1A H1A 0.9800 . ?
C1A C1B 1.55(4) . ?
C1B C1C 1.37(3) . ?
C1B C1G 1.42(3) . ?
C1C H1C 0.9300 . ?
C1C C1D 1.43(2) . ?
C1D H1D 0.9300 . ?
C1D C1E 1.32(3) . ?
C1E H1E 0.9300 . ?
C1E C1F 1.41(3) . ?
C1F H1F 0.9300 . ?
C1F C1G 1.43(2) . ?
C1G H1G 0.9300 . ?
Cl6A O61A 1.42(3) . ?
Cl6A O62A 1.36(3) . ?
Cl6A O63A 1.41(3) . ?
Cl6A O64A 1.44(3) . ?

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 77.7(2) . . ?
N1 Zn1 N5 97.9(3) . . ?
N1 Zn1 N6 172.3(2) . . ?
N1 Zn1 N9 95.0(2) . . ?
N1 Zn1 N10 90.1(3) . . ?
N5 Zn1 N2 91.5(3) . . ?
N5 Zn1 N6 77.2(3) . . ?
N5 Zn1 N10 170.6(3) . . ?
N6 Zn1 N2 96.3(2) . . ?
N9 Zn1 N2 169.5(3) . . ?
N9 Zn1 N5 97.0(3) . . ?
N9 Zn1 N6 91.5(2) . . ?
N9 Zn1 N10 77.3(3) . . ?
N10 Zn1 N2 95.0(2) . . ?
N10 Zn1 N6 95.3(3) . . ?
N4 Zn2 N3 76.9(3) . . ?
N4 Zn2 N7 93.1(3) . . ?
N4 Zn2 N8 96.5(3) . . ?
N4 Zn2 N11 168.6(3) . . ?
N4 Zn2 N12 97.8(3) . . ?
N7 Zn2 N3 96.2(2) . . ?
N8 Zn2 N3 170.5(3) . . ?
N8 Zn2 N7 77.1(3) . . ?
N8 Zn2 N11 93.4(3) . . ?
N11 Zn2 N3 93.8(3) . . ?
N11 Zn2 N7 94.5(3) . . ?
N12 Zn2 N3 92.8(3) . . ?
N12 Zn2 N7 167.2(3) . . ?
N12 Zn2 N8 94.9(3) . . ?
N12 Zn2 N11 75.8(3) . . ?
C14 O1 C15 113.5(6) . . ?
C24 O2 C25 104.8(8) . . ?
C29 O3 C28 112.0(6) . . ?
C56 O4 C57 111.7(7) . . ?
C66 O5 C67 105.1(7) . . ?
C71 O6 C70 112.4(7) . . ?
C98 O7 C99 109.7(7) . . ?
C108 O8 C109 103.5(7) . . ?
C113 O9 C112 112.5(7) . . ?
C1 N1 Zn1 127.1(6) . . ?
C1 N1 C5 118.1(7) . . ?
C5 N1 Zn1 113.6(5) . . ?
C6 N2 Zn1 112.4(5) . . ?
C6 N2 C7 120.1(6) . . ?
C7 N2 Zn1 127.4(5) . . ?
C30 N3 Zn2 125.7(5) . . ?
C37 N3 Zn2 112.2(6) . . ?
C37 N3 C30 122.1(7) . . ?
C38 N4 Zn2 112.8(6) . . ?
C42 N4 Zn2 131.3(7) . . ?
C42 N4 C38 115.6(9) . . ?
C43 N5 Zn1 128.4(7) . . ?
C43 N5 C47 118.6(9) . . ?
C47 N5 Zn1 112.2(6) . . ?
C48 N6 Zn1 113.5(7) . . ?
C48 N6 C49 121.2(8) . . ?
C49 N6 Zn1 125.2(6) . . ?
C72 N7 Zn2 126.6(5) . . ?
C79 N7 Zn2 113.8(6) . . ?
C79 N7 C72 119.6(7) . . ?
C80 N8 Zn2 113.5(6) . . ?
C84 N8 Zn2 129.4(7) . . ?
C84 N8 C80 117.1(8) . . ?
C85 N9 Zn1 126.3(7) . . ?
C89 N9 Zn1 113.8(6) . . ?
C89 N9 C85 119.0(8) . . ?
C90 N10 Zn1 112.2(6) . . ?
C90 N10 C91 119.6(7) . . ?
C91 N10 Zn1 128.1(4) . . ?
C114 N11 Zn2 125.9(6) . . ?
C121 N11 Zn2 114.0(7) . . ?
C121 N11 C114 120.1(9) . . ?
C122 N12 Zn2 115.3(6) . . ?
C122 N12 C126 118.5(9) . . ?
C126 N12 Zn2 126.0(8) . . ?
N1 C1 H1 119.1 . . ?
N1 C1 C2 121.7(8) . . ?
C2 C1 H1 119.1 . . ?
C1 C2 H2 120.8 . . ?
C3 C2 C1 118.5(7) . . ?
C3 C2 H2 120.8 . . ?
C2 C3 H3 119.5 . . ?
C4 C3 C2 121.0(8) . . ?
C4 C3 H3 119.5 . . ?
C3 C4 H4 120.6 . . ?
C3 C4 C5 118.8(9) . . ?
C5 C4 H4 120.6 . . ?
N1 C5 C4 121.8(7) . . ?
N1 C5 C6 115.1(7) . . ?
C4 C5 C6 123.1(8) . . ?
N2 C6 C5 119.7(7) . . ?
N2 C6 H6 120.1 . . ?
C5 C6 H6 120.1 . . ?
N2 C7 H7 107.3 . . ?
N2 C7 C8 109.1(6) . . ?
N2 C7 C14 115.9(7) . . ?
C8 C7 H7 107.3 . . ?
C8 C7 C14 109.6(6) . . ?
C14 C7 H7 107.3 . . ?
C9 C8 C7 118.4(8) . . ?
C13 C8 C7 122.3(8) . . ?
C13 C8 C9 119.1(9) . . ?
C8 C9 H9 120.1 . . ?
C10 C9 C8 119.9(9) . . ?
C10 C9 H9 120.1 . . ?
C9 C10 H10 119.7 . . ?
C11 C10 C9 120.6(9) . . ?
C11 C10 H10 119.7 . . ?
C10 C11 H11 120.4 . . ?
C10 C11 C12 119.2(10) . . ?
C12 C11 H11 120.4 . . ?
C11 C12 H12 119.8 . . ?
C13 C12 C11 120.3(10) . . ?
C13 C12 H12 119.8 . . ?
C8 C13 C12 120.8(9) . . ?
C8 C13 H13 119.6 . . ?
C12 C13 H13 119.6 . . ?
O1 C14 C7 109.8(6) . . ?
O1 C14 H14E 109.7 . . ?
O1 C14 H14F 109.7 . . ?
C7 C14 H14E 109.7 . . ?
C7 C14 H14F 109.7 . . ?
H14E C14 H14F 108.2 . . ?
O1 C15 H15E 109.9 . . ?
O1 C15 H15F 109.9 . . ?
O1 C15 C16 108.8(7) . . ?
H15E C15 H15F 108.3 . . ?
C16 C15 H15E 109.9 . . ?
C16 C15 H15F 109.9 . . ?
C17 C16 C15 119.5(9) . . ?
C17 C16 C27 118.3(9) . . ?
C27 C16 C15 122.2(8) . . ?
C16 C17 H17 119.7 . . ?
C18 C17 C16 120.7(9) . . ?
C18 C17 H17 119.7 . . ?
C17 C18 C19 136.6(9) . . ?
C17 C18 C25 119.9(9) . . ?
C25 C18 C19 103.4(8) . . ?
C20 C19 C18 135.9(9) . . ?
C20 C19 C24 118.0(9) . . ?
C24 C19 C18 106.0(8) . . ?
C19 C20 H20 119.3 . . ?
C21 C20 C19 121.5(10) . . ?
C21 C20 H20 119.3 . . ?
C20 C21 C22 119.5(10) . . ?
C20 C21 C28 120.6(10) . . ?
C22 C21 C28 119.8(9) . . ?
C21 C22 H22 117.7 . . ?
C21 C22 C23 124.6(10) . . ?
C23 C22 H22 117.7 . . ?
C22 C23 H23 124.0 . . ?
C24 C23 C22 112.1(10) . . ?
C24 C23 H23 124.0 . . ?
O2 C24 C19 113.2(9) . . ?
O2 C24 C23 122.6(10) . . ?
C19 C24 C23 124.2(10) . . ?
O2 C25 C18 112.5(9) . . ?
C26 C25 O2 125.0(10) . . ?
C26 C25 C18 122.5(10) . . ?
C25 C26 H26 122.0 . . ?
C25 C26 C27 115.9(10) . . ?
C27 C26 H26 122.0 . . ?
C16 C27 H27 118.7 . . ?
C26 C27 C16 122.5(9) . . ?
C26 C27 H27 118.7 . . ?
O3 C28 C21 107.8(7) . . ?
O3 C28 H28A 110.1 . . ?
O3 C28 H28B 110.1 . . ?
C21 C28 H28A 110.1 . . ?
C21 C28 H28B 110.1 . . ?
H28A C28 H28B 108.5 . . ?
O3 C29 H29A 109.7 . . ?
O3 C29 H29B 109.7 . . ?
O3 C29 C30 109.9(6) . . ?
H29A C29 H29B 108.2 . . ?
C30 C29 H29A 109.7 . . ?
C30 C29 H29B 109.7 . . ?
N3 C30 C29 116.2(7) . . ?
N3 C30 H30 106.9 . . ?
N3 C30 C31 110.2(7) . . ?
C29 C30 H30 106.9 . . ?
C31 C30 C29 109.3(7) . . ?
C31 C30 H30 106.9 . . ?
C32 C31 C30 121.2(9) . . ?
C32 C31 C36 117.9(8) . . ?
C36 C31 C30 120.9(8) . . ?
C31 C32 H32 120.2 . . ?
C31 C32 C33 119.6(10) . . ?
C33 C32 H32 120.2 . . ?
C32 C33 H33 119.3 . . ?
C34 C33 C32 121.3(10) . . ?
C34 C33 H33 119.3 . . ?
C33 C34 H34 120.1 . . ?
C35 C34 C33 119.9(10) . . ?
C35 C34 H34 120.1 . . ?
C34 C35 H35 120.4 . . ?
C34 C35 C36 119.2(11) . . ?
C36 C35 H35 120.4 . . ?
C31 C36 C35 122.2(9) . . ?
C31 C36 H36 118.9 . . ?
C35 C36 H36 118.9 . . ?
N3 C37 H37 118.9 . . ?
N3 C37 C38 122.2(8) . . ?
C38 C37 H37 118.9 . . ?
N4 C38 C37 114.8(8) . . ?
N4 C38 C39 120.9(10) . . ?
C39 C38 C37 124.3(9) . . ?
C38 C39 H39 119.4 . . ?
C40 C39 C38 121.1(11) . . ?
C40 C39 H39 119.4 . . ?
C39 C40 H40 121.1 . . ?
C41 C40 C39 117.8(12) . . ?
C41 C40 H40 121.1 . . ?
C40 C41 H41 120.3 . . ?
C40 C41 C42 119.4(12) . . ?
C42 C41 H41 120.3 . . ?
N4 C42 C41 125.1(11) . . ?
N4 C42 H42 117.5 . . ?
C41 C42 H42 117.5 . . ?
N5 C43 H43 118.9 . . ?
N5 C43 C44 122.1(11) . . ?
C44 C43 H43 118.9 . . ?
C43 C44 H44 120.9 . . ?
C43 C44 C45 118.2(11) . . ?
C45 C44 H44 120.9 . . ?
C44 C45 H45 120.2 . . ?
C46 C45 C44 119.7(12) . . ?
C46 C45 H45 120.2 . . ?
C45 C46 H46 119.6 . . ?
C45 C46 C47 120.7(12) . . ?
C47 C46 H46 119.6 . . ?
N5 C47 C48 115.7(10) . . ?
C46 C47 N5 120.6(11) . . ?
C46 C47 C48 123.8(11) . . ?
N6 C48 C47 120.7(9) . . ?
N6 C48 H48 119.6 . . ?
C47 C48 H48 119.6 . . ?
N6 C49 H49 107.8 . . ?
N6 C49 C50 108.6(8) . . ?
N6 C49 C56 116.3(8) . . ?
C50 C49 H49 107.8 . . ?
C56 C49 H49 107.8 . . ?
C56 C49 C50 108.4(7) . . ?
C51 C50 C49 115.6(11) . . ?
C55 C50 C49 124.2(12) . . ?
C55 C50 C51 120.0(10) . . ?
C50 C51 H51 122.0 . . ?
C50 C51 C52 116.0(13) . . ?
C52 C51 H51 122.0 . . ?
C51 C52 H52 120.5 . . ?
C53 C52 C51 119.0(14) . . ?
C53 C52 H52 120.5 . . ?
C52 C53 H53 117.9 . . ?
C54 C53 C52 124.2(12) . . ?
C54 C53 H53 117.9 . . ?
C53 C54 H54 121.5 . . ?
C53 C54 C55 117.0(15) . . ?
C55 C54 H54 121.5 . . ?
C50 C55 C54 123.5(14) . . ?
C50 C55 H55 118.2 . . ?
C54 C55 H55 118.2 . . ?
O4 C56 C49 109.7(7) . . ?
O4 C56 H56A 109.7 . . ?
O4 C56 H56B 109.7 . . ?
C49 C56 H56A 109.7 . . ?
C49 C56 H56B 109.7 . . ?
H56A C56 H56B 108.2 . . ?
O4 C57 H57A 110.1 . . ?
O4 C57 H57B 110.1 . . ?
O4 C57 C58 108.1(7) . . ?
H57A C57 H57B 108.4 . . ?
C58 C57 H57A 110.1 . . ?
C58 C57 H57B 110.1 . . ?
C59 C58 C57 120.9(9) . . ?
C59 C58 C69 119.6(9) . . ?
C69 C58 C57 119.5(10) . . ?
C58 C59 H59 118.9 . . ?
C58 C59 C60 122.2(9) . . ?
C60 C59 H59 118.9 . . ?
C59 C60 C61 137.3(9) . . ?
C67 C60 C59 116.0(10) . . ?
C67 C60 C61 106.7(8) . . ?
C62 C61 C60 136.2(8) . . ?
C62 C61 C66 118.3(8) . . ?
C66 C61 C60 105.5(8) . . ?
C61 C62 H62 119.3 . . ?
C61 C62 C63 121.5(8) . . ?
C63 C62 H62 119.3 . . ?
C62 C63 C64 117.2(10) . . ?
C62 C63 C70 120.2(9) . . ?
C64 C63 C70 122.6(9) . . ?
C63 C64 H64 118.0 . . ?
C65 C64 C63 124.0(10) . . ?
C65 C64 H64 118.0 . . ?
C64 C65 H65 121.4 . . ?
C64 C65 C66 117.2(9) . . ?
C66 C65 H65 121.4 . . ?
O5 C66 C61 111.7(8) . . ?
O5 C66 C65 126.6(8) . . ?
C61 C66 C65 121.7(9) . . ?
C60 C67 O5 110.9(9) . . ?
C68 C67 O5 123.8(10) . . ?
C68 C67 C60 125.3(10) . . ?
C67 C68 H68 122.4 . . ?
C67 C68 C69 115.3(11) . . ?
C69 C68 H68 122.4 . . ?
C58 C69 C68 121.6(11) . . ?
C58 C69 H69 119.2 . . ?
C68 C69 H69 119.2 . . ?
O6 C70 C63 108.6(8) . . ?
O6 C70 H70A 110.0 . . ?
O6 C70 H70B 110.0 . . ?
C63 C70 H70A 110.0 . . ?
C63 C70 H70B 110.0 . . ?
H70A C70 H70B 108.4 . . ?
O6 C71 H71A 109.9 . . ?
O6 C71 H71B 109.9 . . ?
O6 C71 C72 108.7(7) . . ?
H71A C71 H71B 108.3 . . ?
C72 C71 H71A 109.9 . . ?
C72 C71 H71B 109.9 . . ?
N7 C72 C71 116.6(7) . . ?
N7 C72 H72 106.8 . . ?
N7 C72 C73 111.2(7) . . ?
C71 C72 H72 106.8 . . ?
C73 C72 C71 108.2(7) . . ?
C73 C72 H72 106.8 . . ?
C78 C73 C72 121.7(5) . . ?
C78 C73 C74 120.0 . . ?
C74 C73 C72 118.2(5) . . ?
C73 C78 H78 120.0 . . ?
C77 C78 C73 120.0 . . ?
C77 C78 H78 120.0 . . ?
C78 C77 H77 120.0 . . ?
C76 C77 C78 120.0 . . ?
C76 C77 H77 120.0 . . ?
C77 C76 H76 120.0 . . ?
C77 C76 C75 120.0 . . ?
C75 C76 H76 120.0 . . ?
C76 C75 H75 120.0 . . ?
C74 C75 C76 120.0 . . ?
C74 C75 H75 120.0 . . ?
C73 C74 H74 120.0 . . ?
C75 C74 C73 120.0 . . ?
C75 C74 H74 120.0 . . ?
N7 C79 H79 120.0 . . ?
N7 C79 C80 120.0(8) . . ?
C80 C79 H79 120.0 . . ?
N8 C80 C79 114.6(8) . . ?
C81 C80 N8 121.7(9) . . ?
C81 C80 C79 123.7(9) . . ?
C80 C81 H81 120.0 . . ?
C80 C81 C82 120.1(10) . . ?
C82 C81 H81 120.0 . . ?
C81 C82 H82 120.4 . . ?
C83 C82 C81 119.3(10) . . ?
C83 C82 H82 120.4 . . ?
C82 C83 H83 120.1 . . ?
C82 C83 C84 119.7(10) . . ?
C84 C83 H83 120.1 . . ?
N8 C84 C83 122.0(10) . . ?
N8 C84 H84 119.0 . . ?
C83 C84 H84 119.0 . . ?
N9 C85 H85 119.0 . . ?
N9 C85 C86 121.9(11) . . ?
C86 C85 H85 119.0 . . ?
C85 C86 H86 121.8 . . ?
C87 C86 C85 116.5(11) . . ?
C87 C86 H86 121.8 . . ?
C86 C87 H87 119.5 . . ?
C86 C87 C88 121.0(9) . . ?
C88 C87 H87 119.5 . . ?
C87 C88 H88 121.0 . . ?
C89 C88 C87 118.0(11) . . ?
C89 C88 H88 121.0 . . ?
N9 C89 C88 123.4(10) . . ?
N9 C89 C90 116.6(7) . . ?
C88 C89 C90 120.0(10) . . ?
N10 C90 C89 119.7(8) . . ?
N10 C90 H90 120.1 . . ?
C89 C90 H90 120.1 . . ?
N10 C91 H91 106.3 . . ?
N10 C91 C92 112.4(6) . . ?
N10 C91 C98 116.6(6) . . ?
C92 C91 H91 106.3 . . ?
C92 C91 C98 108.4(7) . . ?
C98 C91 H91 106.3 . . ?
C93 C92 C91 121.3(8) . . ?
C93 C92 C97 118.4(9) . . ?
C97 C92 C91 120.0(7) . . ?
C92 C93 H93 119.8 . . ?
C92 C93 C94 120.4(9) . . ?
C94 C93 H93 119.8 . . ?
C93 C94 H94 119.8 . . ?
C93 C94 C95 120.5(9) . . ?
C95 C94 H94 119.8 . . ?
C94 C95 H95 120.5 . . ?
C96 C95 C94 119.0(9) . . ?
C96 C95 H95 120.5 . . ?
C95 C96 H96 120.3 . . ?
C97 C96 C95 119.5(9) . . ?
C97 C96 H96 120.3 . . ?
C92 C97 H97 118.9 . . ?
C96 C97 C92 122.2(8) . . ?
C96 C97 H97 118.9 . . ?
O7 C98 C91 109.8(7) . . ?
O7 C98 H98A 109.7 . . ?
O7 C98 H98B 109.7 . . ?
C91 C98 H98A 109.7 . . ?
C91 C98 H98B 109.7 . . ?
H98A C98 H98B 108.2 . . ?
O7 C99 H99A 110.6 . . ?
O7 C99 H99B 110.6 . . ?
O7 C99 C100 105.7(8) . . ?
H99A C99 H99B 108.7 . . ?
C100 C99 H99A 110.6 . . ?
C100 C99 H99B 110.6 . . ?
C101 C100 C99 118.0(9) . . ?
C111 C100 C99 123.7(8) . . ?
C111 C100 C101 118.3(9) . . ?
C100 C101 H101 120.3 . . ?
C102 C101 C100 119.3(9) . . ?
C102 C101 H101 120.3 . . ?
C101 C102 C103 134.2(9) . . ?
C109 C102 C101 118.7(9) . . ?
C109 C102 C103 107.0(9) . . ?
C104 C103 C102 136.4(9) . . ?
C104 C103 C108 118.4(8) . . ?
C108 C103 C102 105.0(8) . . ?
C103 C104 H104 119.5 . . ?
C103 C104 C105 121.0(9) . . ?
C105 C104 H104 119.5 . . ?
C104 C105 C106 118.4(8) . . ?
C104 C105 C112 120.8(8) . . ?
C106 C105 C112 120.6(8) . . ?
C105 C106 H106 118.6 . . ?
C107 C106 C105 122.8(9) . . ?
C107 C106 H106 118.6 . . ?
C106 C107 H107 122.0 . . ?
C106 C107 C108 116.0(10) . . ?
C108 C107 H107 122.0 . . ?
O8 C108 C107 124.0(10) . . ?
C103 C108 O8 112.7(8) . . ?
C103 C108 C107 123.3(9) . . ?
O8 C109 C110 124.6(9) . . ?
C102 C109 O8 111.6(8) . . ?
C102 C109 C110 123.8(10) . . ?
C109 C110 H110 122.1 . . ?
C111 C110 C109 115.8(9) . . ?
C111 C110 H110 122.1 . . ?
C100 C111 H111 118.1 . . ?
C110 C111 C100 123.8(8) . . ?
C110 C111 H111 118.1 . . ?
O9 C112 C105 109.0(7) . . ?
O9 C112 H11A 109.9 . . ?
O9 C112 H11B 109.9 . . ?
C105 C112 H11A 109.9 . . ?
C105 C112 H11B 109.9 . . ?
H11A C112 H11B 108.3 . . ?
O9 C113 H11C 109.2 . . ?
O9 C113 H11D 109.2 . . ?
O9 C113 C114 112.1(8) . . ?
H11C C113 H11D 107.9 . . ?
C114 C113 H11C 109.2 . . ?
C114 C113 H11D 109.2 . . ?
N11 C114 H114 106.7 . . ?
N11 C114 C115 108.4(8) . . ?
C113 C114 N11 115.8(8) . . ?
C113 C114 H114 106.7 . . ?
C113 C114 C115 112.1(8) . . ?
C115 C114 H114 106.7 . . ?
C116 C115 C114 123.8(8) . . ?
C120 C115 C114 117.3(9) . . ?
C120 C115 C116 118.8(8) . . ?
C115 C116 H116 120.2 . . ?
C117 C116 C115 119.7(9) . . ?
C117 C116 H116 120.2 . . ?
C116 C117 H117 118.8 . . ?
C118 C117 C116 122.5(9) . . ?
C118 C117 H117 118.8 . . ?
C117 C118 H118 121.0 . . ?
C119 C118 C117 118.1(9) . . ?
C119 C118 H118 121.0 . . ?
C118 C119 H119 119.1 . . ?
C118 C119 C120 121.7(10) . . ?
C120 C119 H119 119.1 . . ?
C115 C120 C119 119.2(9) . . ?
C115 C120 H120 120.4 . . ?
C119 C120 H120 120.4 . . ?
N11 C121 H121 121.1 . . ?
N11 C121 C122 117.9(10) . . ?
C122 C121 H121 121.1 . . ?
N12 C122 C121 116.0(8) . . ?
N12 C122 C123 123.7(11) . . ?
C123 C122 C121 120.2(12) . . ?
C122 C123 H123 121.3 . . ?
C122 C123 C124 117.4(12) . . ?
C124 C123 H123 121.3 . . ?
C123 C124 H124 120.9 . . ?
C125 C124 C123 118.2(10) . . ?
C125 C124 H124 120.9 . . ?
C124 C125 H125 120.2 . . ?
C126 C125 C124 119.6(13) . . ?
C126 C125 H125 120.2 . . ?
N12 C126 H126 118.8 . . ?
C125 C126 N12 122.4(13) . . ?
C125 C126 H126 118.8 . . ?
N13 Zn3 N14 77.3(2) . . ?
N13 Zn3 N17 95.0(3) . . ?
N13 Zn3 N18 90.8(3) . . ?
N13 Zn3 N21 96.7(3) . . ?
N13 Zn3 N22 171.0(3) . . ?
N17 Zn3 N14 168.9(3) . . ?
N17 Zn3 N18 77.6(3) . . ?
N17 Zn3 N21 96.9(3) . . ?
N17 Zn3 N22 92.4(3) . . ?
N18 Zn3 N14 94.5(3) . . ?
N21 Zn3 N14 91.9(3) . . ?
N21 Zn3 N18 171.1(3) . . ?
N21 Zn3 N22 77.3(3) . . ?
N22 Zn3 N14 96.1(2) . . ?
N22 Zn3 N18 95.8(3) . . ?
N15 Zn4 N19 93.7(3) . . ?
N16 Zn4 N15 77.0(3) . . ?
N16 Zn4 N19 167.5(2) . . ?
N16 Zn4 N20 95.0(3) . . ?
N16 Zn4 N23 94.3(3) . . ?
N16 Zn4 N24 98.3(3) . . ?
N20 Zn4 N15 94.2(2) . . ?
N20 Zn4 N19 77.3(3) . . ?
N20 Zn4 N23 168.2(3) . . ?
N23 Zn4 N15 95.0(2) . . ?
N23 Zn4 N19 94.7(2) . . ?
N24 Zn4 N15 170.4(3) . . ?
N24 Zn4 N19 92.1(3) . . ?
N24 Zn4 N20 94.6(3) . . ?
N24 Zn4 N23 76.8(3) . . ?
C140 O10 C141 112.3(6) . . ?
C151 O11 C150 103.9(9) . . ?
C154 O12 C155 111.1(7) . . ?
C182 O13 C183 110.6(8) . . ?
C192 O14 C193 105.1(7) . . ?
C197 O15 C196 111.6(7) . . ?
C225 O16 C224 111.7(7) . . ?
C234 O17 C235 105.3(7) . . ?
C239 O18 C238 114.0(7) . . ?
C127 N13 Zn3 127.2(6) . . ?
C127 N13 C131 118.0(7) . . ?
C131 N13 Zn3 113.7(5) . . ?
C132 N14 Zn3 112.4(5) . . ?
C132 N14 C133 121.1(7) . . ?
C133 N14 Zn3 126.5(5) . . ?
C156 N15 Zn4 125.0(6) . . ?
C163 N15 Zn4 111.4(6) . . ?
C163 N15 C156 123.5(8) . . ?
C164 N16 Zn4 113.8(6) . . ?
C168 N16 Zn4 128.9(7) . . ?
C168 N16 C164 116.8(9) . . ?
C169 N17 Zn3 125.7(8) . . ?
C169 N17 C173 121.6(9) . . ?
C173 N17 Zn3 112.1(7) . . ?
C174 N18 Zn3 112.3(6) . . ?
C174 N18 C175 119.4(7) . . ?
C175 N18 Zn3 128.2(5) . . ?
C198 N19 Zn4 124.7(5) . . ?
C205 N19 Zn4 113.3(6) . . ?
C205 N19 C198 122.0(8) . . ?
C206 N20 Zn4 112.4(5) . . ?
C210 N20 Zn4 128.8(8) . . ?
C210 N20 C206 118.5(9) . . ?
C211 N21 Zn3 128.4(7) . . ?
C211 N21 C215 118.7(9) . . ?
C215 N21 Zn3 111.6(6) . . ?
C216 N22 Zn3 112.6(7) . . ?
C216 N22 C217 117(2) . . ?
C216 N22 C1A 124.5(16) . . ?
C217 N22 Zn3 129(3) . . ?
C1A N22 Zn3 122.6(15) . . ?
C240 N23 Zn4 126.0(5) . . ?
C247 N23 Zn4 114.7(6) . . ?
C247 N23 C240 119.3(7) . . ?
C248 N24 Zn4 113.4(6) . . ?
C248 N24 C252 116.9(8) . . ?
C252 N24 Zn4 129.5(6) . . ?
N13 C127 H127 118.9 . . ?
N13 C127 C128 122.1(9) . . ?
C128 C127 H127 118.9 . . ?
C127 C128 H128 120.0 . . ?
C129 C128 C127 120.0(8) . . ?
C129 C128 H128 120.0 . . ?
C128 C129 H129 120.0 . . ?
C128 C129 C130 120.1(9) . . ?
C130 C129 H129 120.0 . . ?
C129 C130 H130 122.2 . . ?
C131 C130 C129 115.6(8) . . ?
C131 C130 H130 122.2 . . ?
N13 C131 C130 124.0(7) . . ?
N13 C131 C132 116.3(7) . . ?
C130 C131 C132 119.6(8) . . ?
N14 C132 C131 119.1(7) . . ?
N14 C132 H132 120.4 . . ?
C131 C132 H132 120.4 . . ?
N14 C133 H133 107.0 . . ?
N14 C133 C134 111.2(7) . . ?
N14 C133 C140 114.9(7) . . ?
C134 C133 H133 107.0 . . ?
C134 C133 C140 109.3(6) . . ?
C140 C133 H133 107.0 . . ?
C135 C134 C133 122.4(8) . . ?
C135 C134 C139 117.4(9) . . ?
C139 C134 C133 120.1(8) . . ?
C134 C135 H135 119.5 . . ?
C136 C135 C134 120.9(9) . . ?
C136 C135 H135 119.5 . . ?
C135 C136 H136 119.2 . . ?
C135 C136 C137 121.5(9) . . ?
C137 C136 H136 119.2 . . ?
C136 C137 H137 120.6 . . ?
C136 C137 C138 118.8(10) . . ?
C138 C137 H137 120.6 . . ?
C137 C138 H138 120.8 . . ?
C139 C138 C137 118.4(10) . . ?
C139 C138 H138 120.8 . . ?
C134 C139 H139 118.6 . . ?
C138 C139 C134 122.8(9) . . ?
C138 C139 H139 118.6 . . ?
O10 C140 C133 110.8(6) . . ?
O10 C140 H14A 109.5 . . ?
O10 C140 H14B 109.5 . . ?
C133 C140 H14A 109.5 . . ?
C133 C140 H14B 109.5 . . ?
H14A C140 H14B 108.1 . . ?
O10 C141 H14C 110.1 . . ?
O10 C141 H14D 110.1 . . ?
O10 C141 C142 107.8(7) . . ?
H14C C141 H14D 108.5 . . ?
C142 C141 H14C 110.1 . . ?
C142 C141 H14D 110.1 . . ?
C143 C142 C141 121.3(9) . . ?
C143 C142 C153 119.0(9) . . ?
C153 C142 C141 119.6(8) . . ?
C142 C143 H143 120.3 . . ?
C144 C143 C142 119.5(9) . . ?
C144 C143 H143 120.3 . . ?
C143 C144 C145 135.2(9) . . ?
C143 C144 C151 121.5(9) . . ?
C151 C144 C145 103.3(9) . . ?
C146 C145 C144 135.5(10) . . ?
C150 C145 C144 107.8(9) . . ?
C150 C145 C146 116.7(9) . . ?
C145 C146 H146 120.3 . . ?
C145 C146 C147 119.4(10) . . ?
C147 C146 H146 120.3 . . ?
C146 C147 C154 116.0(10) . . ?
C148 C147 C146 119.3(10) . . ?
C148 C147 C154 124.4(10) . . ?
C147 C148 H148 117.3 . . ?
C147 C148 C149 125.4(11) . . ?
C149 C148 H148 117.3 . . ?
C148 C149 H149 123.0 . . ?
C148 C149 C150 114.0(12) . . ?
C150 C149 H149 123.0 . . ?
C145 C150 O11 110.8(9) . . ?
C145 C150 C149 125.2(11) . . ?
C149 C150 O11 124.0(11) . . ?
O11 C151 C144 114.1(9) . . ?
O11 C151 C152 125.7(10) . . ?
C152 C151 C144 120.1(10) . . ?
C151 C152 H152 121.4 . . ?
C153 C152 C151 117.2(11) . . ?
C153 C152 H152 121.4 . . ?
C142 C153 H153 118.7 . . ?
C152 C153 C142 122.6(9) . . ?
C152 C153 H153 118.7 . . ?
O12 C154 C147 108.9(8) . . ?
O12 C154 H15A 109.9 . . ?
O12 C154 H15B 109.9 . . ?
C147 C154 H15A 109.9 . . ?
C147 C154 H15B 109.9 . . ?
H15A C154 H15B 108.3 . . ?
O12 C155 H15C 110.0 . . ?
O12 C155 H15D 110.0 . . ?
O12 C155 C156 108.4(7) . . ?
H15C C155 H15D 108.4 . . ?
C156 C155 H15C 110.0 . . ?
C156 C155 H15D 110.0 . . ?
N15 C156 C155 115.3(8) . . ?
N15 C156 H156 106.9 . . ?
N15 C156 C157 111.1(7) . . ?
C155 C156 H156 106.9 . . ?
C157 C156 C155 109.4(7) . . ?
C157 C156 H156 106.9 . . ?
C158 C157 C156 120.4(9) . . ?
C162 C157 C156 120.4(8) . . ?
C162 C157 C158 119.1(8) . . ?
C157 C158 H158 121.3 . . ?
C159 C158 C157 117.5(9) . . ?
C159 C158 H158 121.3 . . ?
C158 C159 H159 118.6 . . ?
C160 C159 C158 122.7(9) . . ?
C160 C159 H159 118.6 . . ?
C159 C160 H160 120.2 . . ?
C159 C160 C161 119.5(9) . . ?
C161 C160 H160 120.2 . . ?
C160 C161 H161 121.2 . . ?
C160 C161 C162 117.7(10) . . ?
C162 C161 H161 121.2 . . ?
C157 C162 C161 123.4(9) . . ?
C157 C162 H162 118.3 . . ?
C161 C162 H162 118.3 . . ?
N15 C163 H163 118.9 . . ?
N15 C163 C164 122.2(9) . . ?
C164 C163 H163 118.9 . . ?
N16 C164 C163 114.0(9) . . ?
C165 C164 N16 122.0(10) . . ?
C165 C164 C163 123.9(9) . . ?
C164 C165 H165 119.5 . . ?
C164 C165 C166 121.0(11) . . ?
C166 C165 H165 119.5 . . ?
C165 C166 H166 121.5 . . ?
C165 C166 C167 117.0(11) . . ?
C167 C166 H166 121.5 . . ?
C166 C167 H167 120.5 . . ?
C168 C167 C166 119.0(11) . . ?
C168 C167 H167 120.5 . . ?
N16 C168 C167 124.2(11) . . ?
N16 C168 H168 117.9 . . ?
C167 C168 H168 117.9 . . ?
N17 C169 H169 120.2 . . ?
N17 C169 C170 119.7(13) . . ?
C170 C169 H169 120.2 . . ?
C169 C170 H170 120.4 . . ?
C171 C170 C169 119.2(12) . . ?
C171 C170 H170 120.4 . . ?
C170 C171 H171 119.5 . . ?
C170 C171 C172 121.1(11) . . ?
C172 C171 H171 119.5 . . ?
C171 C172 H172 121.5 . . ?
C173 C172 C171 117.1(13) . . ?
C173 C172 H172 121.5 . . ?
N17 C173 C172 121.1(11) . . ?
N17 C173 C174 117.5(9) . . ?
C172 C173 C174 121.3(12) . . ?
N18 C174 C173 119.9(9) . . ?
N18 C174 H174 120.0 . . ?
C173 C174 H174 120.0 . . ?
N18 C175 H175 106.3 . . ?
N18 C175 C176 111.4(6) . . ?
N18 C175 C182 116.6(7) . . ?
C176 C175 H175 106.3 . . ?
C176 C175 C182 109.2(8) . . ?
C182 C175 H175 106.3 . . ?
C177 C176 C175 121.8(8) . . ?
C181 C176 C175 120.6(7) . . ?
C181 C176 C177 117.4(9) . . ?
C176 C177 H177 120.0 . . ?
C178 C177 C176 119.9(9) . . ?
C178 C177 H177 120.0 . . ?
C177 C178 H178 118.9 . . ?
C177 C178 C179 122.2(9) . . ?
C179 C178 H178 118.9 . . ?
C178 C179 H179 120.1 . . ?
C178 C179 C180 119.8(9) . . ?
C180 C179 H179 120.1 . . ?
C179 C180 H180 121.1 . . ?
C179 C180 C181 117.8(9) . . ?
C181 C180 H180 121.1 . . ?
C176 C181 C180 122.8(8) . . ?
C176 C181 H181 118.6 . . ?
C180 C181 H181 118.6 . . ?
O13 C182 C175 109.3(8) . . ?
O13 C182 H18A 109.8 . . ?
O13 C182 H18B 109.8 . . ?
C175 C182 H18A 109.8 . . ?
C175 C182 H18B 109.8 . . ?
H18A C182 H18B 108.3 . . ?
O13 C183 H18C 110.6 . . ?
O13 C183 H18D 110.6 . . ?
O13 C183 C184 105.7(9) . . ?
H18C C183 H18D 108.7 . . ?
C184 C183 H18C 110.6 . . ?
C184 C183 H18D 110.6 . . ?
C185 C184 C183 116.1(10) . . ?
C195 C184 C183 122.9(9) . . ?
C195 C184 C185 121.0(10) . . ?
C184 C185 H185 121.7 . . ?
C186 C185 C184 116.7(10) . . ?
C186 C185 H185 121.7 . . ?
C185 C186 C187 135.1(9) . . ?
C193 C186 C185 119.8(9) . . ?
C193 C186 C187 105.1(9) . . ?
C188 C187 C186 133.5(8) . . ?
C192 C187 C186 106.6(8) . . ?
C192 C187 C188 119.8(7) . . ?
C187 C188 H188 121.1 . . ?
C187 C188 C189 117.7(8) . . ?
C189 C188 H188 121.1 . . ?
C188 C189 C190 119.5(8) . . ?
C188 C189 C196 118.5(8) . . ?
C190 C189 C196 122.0(8) . . ?
C189 C190 H190 118.7 . . ?
C191 C190 C189 122.6(8) . . ?
C191 C190 H190 118.7 . . ?
C190 C191 H191 121.8 . . ?
C190 C191 C192 116.5(9) . . ?
C192 C191 H191 121.8 . . ?
O14 C192 C187 111.2(8) . . ?
O14 C192 C191 124.9(9) . . ?
C191 C192 C187 123.9(8) . . ?
C186 C193 O14 111.9(8) . . ?
C194 C193 O14 124.1(10) . . ?
C194 C193 C186 123.8(10) . . ?
C193 C194 H194 122.8 . . ?
C193 C194 C195 114.5(11) . . ?
C195 C194 H194 122.8 . . ?
C184 C195 C194 123.8(10) . . ?
C184 C195 H195 118.1 . . ?
C194 C195 H195 118.1 . . ?
O15 C196 C189 109.7(7) . . ?
O15 C196 H19A 109.7 . . ?
O15 C196 H19B 109.7 . . ?
C189 C196 H19A 109.7 . . ?
C189 C196 H19B 109.7 . . ?
H19A C196 H19B 108.2 . . ?
O15 C197 H19C 109.7 . . ?
O15 C197 H19D 109.7 . . ?
O15 C197 C198 110.0(7) . . ?
H19C C197 H19D 108.2 . . ?
C198 C197 H19C 109.7 . . ?
C198 C197 H19D 109.7 . . ?
N19 C198 C197 115.1(7) . . ?
N19 C198 H198 107.6 . . ?
N19 C198 C199 109.6(7) . . ?
C197 C198 H198 107.6 . . ?
C199 C198 C197 109.2(7) . . ?
C199 C198 H198 107.6 . . ?
C200 C199 C198 123.7(8) . . ?
C200 C199 C204 118.8(9) . . ?
C204 C199 C198 117.4(8) . . ?
C199 C200 H200 120.2 . . ?
C201 C200 C199 119.6(8) . . ?
C201 C200 H200 120.2 . . ?
C200 C201 H201 118.6 . . ?
C202 C201 C200 122.7(9) . . ?
C202 C201 H201 118.6 . . ?
C201 C202 H202 121.0 . . ?
C201 C202 C203 117.9(9) . . ?
C203 C202 H202 121.0 . . ?
C202 C203 H203 119.5 . . ?
C204 C203 C202 121.0(9) . . ?
C204 C203 H203 119.5 . . ?
C199 C204 H204 120.1 . . ?
C203 C204 C199 119.9(9) . . ?
C203 C204 H204 120.1 . . ?
N19 C205 H205 120.1 . . ?
N19 C205 C206 119.7(10) . . ?
C206 C205 H205 120.1 . . ?
N20 C206 C205 116.2(8) . . ?
N20 C206 C207 123.4(9) . . ?
C207 C206 C205 120.3(10) . . ?
C206 C207 H207 121.6 . . ?
C208 C207 C206 116.8(11) . . ?
C208 C207 H207 121.6 . . ?
C207 C208 H208 120.6 . . ?
C209 C208 C207 118.7(11) . . ?
C209 C208 H208 120.6 . . ?
C208 C209 H209 118.5 . . ?
C208 C209 C210 122.9(10) . . ?
C210 C209 H209 118.5 . . ?
N20 C210 C209 119.6(12) . . ?
N20 C210 H210 120.2 . . ?
C209 C210 H210 120.2 . . ?
N21 C211 H211 119.1 . . ?
N21 C211 C212 121.7(12) . . ?
C212 C211 H211 119.1 . . ?
C211 C212 H212 120.6 . . ?
C213 C212 C211 118.8(12) . . ?
C213 C212 H212 120.6 . . ?
C212 C213 H213 119.6 . . ?
C212 C213 C214 120.9(12) . . ?
C214 C213 H213 119.6 . . ?
C213 C214 H214 120.2 . . ?
C215 C214 C213 119.6(13) . . ?
C215 C214 H214 120.2 . . ?
N21 C215 C216 115.1(9) . . ?
C214 C215 N21 119.8(11) . . ?
C214 C215 C216 124.8(11) . . ?
N22 C216 C215 122.4(9) . . ?
N22 C216 H216 118.8 . . ?
C215 C216 H216 118.8 . . ?
N22 C217 H217 104.3 . . ?
N22 C217 C218 114(4) . . ?
N22 C217 C224 122(4) . . ?
C218 C217 H217 104.3 . . ?
C224 C217 H217 104.3 . . ?
C224 C217 C218 106(4) . . ?
C219 C218 C217 118(4) . . ?
C219 C218 C223 125(4) . . ?
C223 C218 C217 116(3) . . ?
C218 C219 H219 120.3 . . ?
C218 C219 C220 119(3) . . ?
C220 C219 H219 120.3 . . ?
C219 C220 H220 120.3 . . ?
C221 C220 C219 119(3) . . ?
C221 C220 H220 120.3 . . ?
C220 C221 H221 119.3 . . ?
C220 C221 C222 121(3) . . ?
C222 C221 H221 119.3 . . ?
C221 C222 H222 118.9 . . ?
C223 C222 C221 122(3) . . ?
C223 C222 H222 118.9 . . ?
C218 C223 H223 123.8 . . ?
C222 C223 C218 112(3) . . ?
C222 C223 H223 123.8 . . ?
O16 C224 C217 110(3) . . ?
O16 C224 H22A 109.7 . . ?
O16 C224 H22B 109.7 . . ?
O16 C224 H22C 110.1 . . ?
O16 C224 H22D 110.1 . . ?
O16 C224 C1A 107.8(16) . . ?
C217 C224 H22A 109.7 . . ?
C217 C224 H22B 109.7 . . ?
H22A C224 H22B 108.2 . . ?
H22C C224 H22D 108.5 . . ?
C1A C224 H22C 110.1 . . ?
C1A C224 H22D 110.1 . . ?
O16 C225 H22E 110.2 . . ?
O16 C225 H22F 110.2 . . ?
O16 C225 C226 107.7(7) . . ?
H22E C225 H22F 108.5 . . ?
C226 C225 H22E 110.2 . . ?
C226 C225 H22F 110.2 . . ?
C227 C226 C225 118.1(9) . . ?
C237 C226 C225 122.3(10) . . ?
C237 C226 C227 119.6(9) . . ?
C226 C227 H227 120.2 . . ?
C226 C227 C228 119.6(9) . . ?
C228 C227 H227 120.2 . . ?
C227 C228 C229 135.3(9) . . ?
C235 C228 C227 117.8(10) . . ?
C235 C228 C229 106.8(8) . . ?
C228 C229 C234 105.1(8) . . ?
C230 C229 C228 138.1(9) . . ?
C230 C229 C234 116.8(8) . . ?
C229 C230 H230 118.5 . . ?
C231 C230 C229 122.9(9) . . ?
C231 C230 H230 118.5 . . ?
C230 C231 C232 117.8(11) . . ?
C230 C231 C238 119.2(10) . . ?
C232 C231 C238 122.4(10) . . ?
C231 C232 H232 118.9 . . ?
C233 C232 C231 122.2(10) . . ?
C233 C232 H232 118.9 . . ?
C232 C233 H233 120.1 . . ?
C232 C233 C234 119.8(10) . . ?
C234 C233 H233 120.1 . . ?
O17 C234 C229 111.7(8) . . ?
O17 C234 C233 128.2(9) . . ?
C233 C234 C229 120.1(10) . . ?
C228 C235 O17 111.1(10) . . ?
C236 C235 O17 123.4(9) . . ?
C236 C235 C228 125.5(9) . . ?
C235 C236 H236 122.9 . . ?
C235 C236 C237 114.2(9) . . ?
C237 C236 H236 122.9 . . ?
C226 C237 C236 123.1(11) . . ?
C226 C237 H237 118.5 . . ?
C236 C237 H237 118.5 . . ?
O18 C238 C231 110.5(8) . . ?
O18 C238 H23A 109.6 . . ?
O18 C238 H23B 109.6 . . ?
C231 C238 H23A 109.6 . . ?
C231 C238 H23B 109.6 . . ?
H23A C238 H23B 108.1 . . ?
O18 C239 H23C 109.5 . . ?
O18 C239 H23D 109.5 . . ?
O18 C239 C240 110.7(7) . . ?
H23C C239 H23D 108.1 . . ?
C240 C239 H23C 109.5 . . ?
C240 C239 H23D 109.5 . . ?
N23 C240 C239 114.0(7) . . ?
N23 C240 H240 108.5 . . ?
N23 C240 C241 109.1(8) . . ?
C239 C240 H240 108.5 . . ?
C241 C240 C239 108.2(8) . . ?
C241 C240 H240 108.5 . . ?
C242 C241 C240 119.5(11) . . ?
C246 C241 C240 124.9(11) . . ?
C246 C241 C242 115.6(11) . . ?
C241 C242 H242 118.7 . . ?
C243 C242 C241 122.7(13) . . ?
C243 C242 H242 118.7 . . ?
C242 C243 H243 120.3 . . ?
C244 C243 C242 119.4(13) . . ?
C244 C243 H243 120.3 . . ?
C243 C244 H244 119.3 . . ?
C243 C244 C245 121.5(13) . . ?
C245 C244 H244 119.3 . . ?
C244 C245 H245 121.8 . . ?
C246 C245 C244 116.4(13) . . ?
C246 C245 H245 121.8 . . ?
C241 C246 H246 117.9 . . ?
C245 C246 C241 124.3(12) . . ?
C245 C246 H246 117.9 . . ?
N23 C247 H247 121.3 . . ?
N23 C247 C248 117.4(7) . . ?
C248 C247 H247 121.3 . . ?
N24 C248 C247 116.3(7) . . ?
N24 C248 C249 124.5(8) . . ?
C249 C248 C247 119.0(8) . . ?
C248 C249 H249 121.4 . . ?
C248 C249 C250 117.1(9) . . ?
C250 C249 H249 121.4 . . ?
C249 C250 H250 121.3 . . ?
C251 C250 C249 117.4(9) . . ?
C251 C250 H250 121.3 . . ?
C250 C251 H251 120.0 . . ?
C252 C251 C250 120.1(9) . . ?
C252 C251 H251 120.0 . . ?
N24 C252 C251 124.0(8) . . ?
N24 C252 H252 118.0 . . ?
C251 C252 H252 118.0 . . ?
O71 Cl70 O74 105.0(7) . . ?
O71 Cl70 O74A 103.3(12) . . ?
O72 Cl70 O71 111.4(9) . . ?
O72 Cl70 O74 101.9(11) . . ?
O73 Cl70 O71 116.5(8) . . ?
O73 Cl70 O72 114.3(11) . . ?
O73 Cl70 O74 106.1(10) . . ?
O73A Cl70 O71 108.2(8) . . ?
O73A Cl70 O74A 105.3(15) . . ?
O73A Cl70 O72A 123.3(17) . . ?
O72A Cl70 O71 109.0(14) . . ?
O72A Cl70 O74A 105.9(11) . . ?
O61 Cl60 O62 109.0(11) . . ?
O61 Cl60 O63 113.8(13) . . ?
O61 Cl60 O64 106.4(10) . . ?
O62 Cl60 O63 108.9(10) . . ?
O62 Cl60 O64 108.3(9) . . ?
O63 Cl60 O64 110.2(9) . . ?
O51 Cl50 O53 108.1(7) . . ?
O51 Cl50 O54 109.8(9) . . ?
O51 Cl50 O53A 104.1(9) . . ?
O52 Cl50 O51 113.7(9) . . ?
O52 Cl50 O53 103.7(10) . . ?
O52 Cl50 O54 114.9(10) . . ?
O54 Cl50 O53 105.9(10) . . ?
O52A Cl50 O51 106.6(8) . . ?
O52A Cl50 O53A 99.9(12) . . ?
O54A Cl50 O51 113.6(11) . . ?
O54A Cl50 O52A 124.3(12) . . ?
O54A Cl50 O53A 105.6(10) . . ?
O41 Cl40 O43 113.2(6) . . ?
O41 Cl40 O42 107.3(6) . . ?
O41 Cl40 O44 108.3(7) . . ?
O42 Cl40 O43 105.6(6) . . ?
O42 Cl40 O44 111.2(6) . . ?
O44 Cl40 O43 111.2(5) . . ?
O32 Cl30 O31 107.9(5) . . ?
O32 Cl30 O34 112.8(6) . . ?
O32 Cl30 O33 110.6(6) . . ?
O34 Cl30 O31 107.5(6) . . ?
O33 Cl30 O31 108.6(6) . . ?
O33 Cl30 O34 109.4(5) . . ?
O24 Cl20 O22 108.0(8) . . ?
O24 Cl20 O23 109.9(6) . . ?
O21 Cl20 O22 109.4(7) . . ?
O21 Cl20 O24 111.8(7) . . ?
O21 Cl20 O23 111.1(7) . . ?
O23 Cl20 O22 106.4(5) . . ?
N700 C701 C702 179.7(16) . . ?
C701 C702 H70C 109.5 . . ?
C701 C702 H70D 109.5 . . ?
C701 C702 H70E 109.5 . . ?
H70C C702 H70D 109.5 . . ?
H70C C702 H70E 109.5 . . ?
H70D C702 H70E 109.5 . . ?
N800 C801 C802 175.9(17) . . ?
C801 C802 H80A 109.5 . . ?
C801 C802 H80B 109.5 . . ?
C801 C802 H80C 109.5 . . ?
H80A C802 H80B 109.5 . . ?
H80A C802 H80C 109.5 . . ?
H80B C802 H80C 109.5 . . ?
N900 C901 C902 165(3) . . ?
C901 C902 H90A 109.5 . . ?
C901 C902 H90B 109.5 . . ?
C901 C902 H90C 109.5 . . ?
H90A C902 H90B 109.5 . . ?
H90A C902 H90C 109.5 . . ?
H90B C902 H90C 109.5 . . ?
N22 C1A H1A 108.9 . . ?
N22 C1A C1B 111(2) . . ?
C224 C1A N22 110(2) . . ?
C224 C1A H1A 108.9 . . ?
C224 C1A C1B 109(2) . . ?
C1B C1A H1A 108.9 . . ?
C1C C1B C1A 120(2) . . ?
C1C C1B C1G 121(2) . . ?
C1G C1B C1A 119(2) . . ?
C1B C1C H1C 120.8 . . ?
C1B C1C C1D 118(2) . . ?
C1D C1C H1C 120.8 . . ?
C1C C1D H1D 120.0 . . ?
C1E C1D C1C 120(2) . . ?
C1E C1D H1D 120.0 . . ?
C1D C1E H1E 117.3 . . ?
C1D C1E C1F 125.4(19) . . ?
C1F C1E H1E 117.3 . . ?
C1E C1F H1F 122.9 . . ?
C1E C1F C1G 114.3(18) . . ?
C1G C1F H1F 122.9 . . ?
C1B C1G C1F 121(2) . . ?
C1B C1G H1G 119.4 . . ?
C1F C1G H1G 119.4 . . ?
O61A Cl6A O64A 110(2) . . ?
O62A Cl6A O61A 112(2) . . ?
O62A Cl6A O63A 108(2) . . ?
O62A Cl6A O64A 110(2) . . ?
O63A Cl6A O61A 110.5(19) . . ?
O63A Cl6A O64A 106(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Zn1 N1 C1 C2 167.2(7) . . . . ?
Zn1 N1 C5 C4 -171.8(7) . . . . ?
Zn1 N1 C5 C6 9.9(9) . . . . ?
Zn1 N2 C6 C5 -7.4(10) . . . . ?
Zn1 N2 C7 C8 80.5(7) . . . . ?
Zn1 N2 C7 C14 -155.2(5) . . . . ?
Zn1 N5 C43 C44 170.5(7) . . . . ?
Zn1 N5 C47 C46 -172.6(8) . . . . ?
Zn1 N5 C47 C48 8.4(11) . . . . ?
Zn1 N6 C48 C47 -3.7(11) . . . . ?
Zn1 N6 C49 C50 84.3(9) . . . . ?
Zn1 N6 C49 C56 -153.3(6) . . . . ?
Zn1 N9 C85 C86 173.4(6) . . . . ?
Zn1 N9 C89 C88 -174.1(8) . . . . ?
Zn1 N9 C89 C90 6.9(10) . . . . ?
Zn1 N10 C90 C89 -2.8(9) . . . . ?
Zn1 N10 C91 C92 82.6(7) . . . . ?
Zn1 N10 C91 C98 -151.4(5) . . . . ?
Zn2 N3 C30 C29 -156.5(5) . . . . ?
Zn2 N3 C30 C31 78.6(7) . . . . ?
Zn2 N3 C37 C38 -8.9(10) . . . . ?
Zn2 N4 C38 C37 6.6(10) . . . . ?
Zn2 N4 C38 C39 -175.0(7) . . . . ?
Zn2 N4 C42 C41 174.9(8) . . . . ?
Zn2 N7 C72 C71 -155.9(7) . . . . ?
Zn2 N7 C72 C73 79.5(8) . . . . ?
Zn2 N7 C79 C80 -5.4(14) . . . . ?
Zn2 N8 C80 C79 8.8(14) . . . . ?
Zn2 N8 C80 C81 -173.3(11) . . . . ?
Zn2 N8 C84 C83 175.5(9) . . . . ?
Zn2 N11 C114 C113 -151.1(6) . . . . ?
Zn2 N11 C114 C115 82.0(8) . . . . ?
Zn2 N11 C121 C122 -7.1(10) . . . . ?
Zn2 N12 C122 C121 7.5(10) . . . . ?
Zn2 N12 C122 C123 -175.0(7) . . . . ?
Zn2 N12 C126 C125 176.2(8) . . . . ?
O1 C15 C16 C17 61.3(9) . . . . ?
O1 C15 C16 C27 -117.6(9) . . . . ?
O2 C25 C26 C27 -175.6(9) . . . . ?
O3 C29 C30 N3 61.6(9) . . . . ?
O3 C29 C30 C31 -173.0(7) . . . . ?
O4 C57 C58 C59 61.4(11) . . . . ?
O4 C57 C58 C69 -118.2(9) . . . . ?
O5 C67 C68 C69 179.8(8) . . . . ?
O6 C71 C72 N7 64.1(10) . . . . ?
O6 C71 C72 C73 -169.7(6) . . . . ?
O7 C99 C100 C101 65.9(12) . . . . ?
O7 C99 C100 C111 -114.4(12) . . . . ?
O8 C109 C110 C111 178.4(11) . . . . ?
O9 C113 C114 N11 60.9(10) . . . . ?
O9 C113 C114 C115 -174.0(7) . . . . ?
N1 C1 C2 C3 1.4(15) . . . . ?
N1 C5 C6 N2 -1.5(11) . . . . ?
N2 C7 C8 C9 -136.8(7) . . . . ?
N2 C7 C8 C13 47.6(10) . . . . ?
N2 C7 C14 O1 61.5(8) . . . . ?
N3 C30 C31 C32 43.6(10) . . . . ?
N3 C30 C31 C36 -137.7(8) . . . . ?
N3 C37 C38 N4 1.7(13) . . . . ?
N3 C37 C38 C39 -176.6(9) . . . . ?
N4 C38 C39 C40 -1.3(15) . . . . ?
N5 C43 C44 C45 -2.0(16) . . . . ?
N5 C47 C48 N6 -3.3(14) . . . . ?
N6 C49 C50 C51 -138.9(9) . . . . ?
N6 C49 C50 C55 44.6(13) . . . . ?
N6 C49 C56 O4 54.3(12) . . . . ?
N7 C72 C73 C78 34.3(8) . . . . ?
N7 C72 C73 C74 -148.6(5) . . . . ?
N7 C79 C80 N8 -2.3(17) . . . . ?
N7 C79 C80 C81 179.8(13) . . . . ?
N8 C80 C81 C82 -3(2) . . . . ?
N9 C85 C86 C87 -1.4(14) . . . . ?
N9 C89 C90 N10 -2.8(12) . . . . ?
N10 C91 C92 C93 49.4(11) . . . . ?
N10 C91 C92 C97 -136.4(9) . . . . ?
N10 C91 C98 O7 56.4(8) . . . . ?
N11 C114 C115 C116 37.2(14) . . . . ?
N11 C114 C115 C120 -145.1(10) . . . . ?
N11 C121 C122 N12 -0.1(12) . . . . ?
N11 C121 C122 C123 -177.7(8) . . . . ?
N12 C122 C123 C124 0.2(14) . . . . ?
C1 N1 C5 C4 -3.3(13) . . . . ?
C1 N1 C5 C6 178.5(7) . . . . ?
C1 C2 C3 C4 -0.2(17) . . . . ?
C2 C3 C4 C5 -2.6(17) . . . . ?
C3 C4 C5 N1 4.4(15) . . . . ?
C3 C4 C5 C6 -177.5(9) . . . . ?
C4 C5 C6 N2 -179.8(9) . . . . ?
C5 N1 C1 C2 0.3(13) . . . . ?
C6 N2 C7 C8 -101.2(9) . . . . ?
C6 N2 C7 C14 23.0(11) . . . . ?
C7 N2 C6 C5 174.1(7) . . . . ?
C7 C8 C9 C10 -177.2(8) . . . . ?
C7 C8 C13 C12 176.0(8) . . . . ?
C8 C7 C14 O1 -174.6(6) . . . . ?
C8 C9 C10 C11 1.4(15) . . . . ?
C9 C8 C13 C12 0.4(13) . . . . ?
C9 C10 C11 C12 -0.2(16) . . . . ?
C10 C11 C12 C13 -0.9(15) . . . . ?
C11 C12 C13 C8 0.8(14) . . . . ?
C13 C8 C9 C10 -1.5(13) . . . . ?
C14 O1 C15 C16 -175.4(6) . . . . ?
C14 C7 C8 C9 95.4(9) . . . . ?
C14 C7 C8 C13 -80.2(9) . . . . ?
C15 O1 C14 C7 178.3(6) . . . . ?
C15 C16 C17 C18 -175.7(8) . . . . ?
C15 C16 C27 C26 174.7(8) . . . . ?
C16 C17 C18 C19 177.9(9) . . . . ?
C16 C17 C18 C25 0.5(13) . . . . ?
C17 C16 C27 C26 -4.2(13) . . . . ?
C17 C18 C19 C20 8.3(19) . . . . ?
C17 C18 C19 C24 -174.8(10) . . . . ?
C17 C18 C25 O2 174.8(8) . . . . ?
C17 C18 C25 C26 -3.6(14) . . . . ?
C18 C19 C20 C21 178.4(10) . . . . ?
C18 C19 C24 O2 -1.6(11) . . . . ?
C18 C19 C24 C23 -179.9(10) . . . . ?
C18 C25 C26 C27 2.6(14) . . . . ?
C19 C18 C25 O2 -3.4(10) . . . . ?
C19 C18 C25 C26 178.2(9) . . . . ?
C19 C20 C21 C22 1.0(15) . . . . ?
C19 C20 C21 C28 -175.5(8) . . . . ?
C20 C19 C24 O2 176.0(8) . . . . ?
C20 C19 C24 C23 -2.3(16) . . . . ?
C20 C21 C22 C23 -3.7(17) . . . . ?
C20 C21 C28 O3 59.4(12) . . . . ?
C21 C22 C23 C24 3.1(16) . . . . ?
C22 C21 C28 O3 -117.1(10) . . . . ?
C22 C23 C24 O2 -178.2(9) . . . . ?
C22 C23 C24 C19 0.0(16) . . . . ?
C24 O2 C25 C18 2.5(11) . . . . ?
C24 O2 C25 C26 -179.2(10) . . . . ?
C24 C19 C20 C21 1.8(14) . . . . ?
C25 O2 C24 C19 -0.5(12) . . . . ?
C25 O2 C24 C23 177.8(10) . . . . ?
C25 C18 C19 C20 -174.0(10) . . . . ?
C25 C18 C19 C24 2.9(10) . . . . ?
C25 C26 C27 C16 1.3(14) . . . . ?
C27 C16 C17 C18 3.2(12) . . . . ?
C28 O3 C29 C30 179.1(8) . . . . ?
C28 C21 C22 C23 172.9(10) . . . . ?
C29 O3 C28 C21 -179.1(8) . . . . ?
C29 C30 C31 C32 -85.1(10) . . . . ?
C29 C30 C31 C36 93.5(10) . . . . ?
C30 N3 C37 C38 170.5(7) . . . . ?
C30 C31 C32 C33 177.6(8) . . . . ?
C30 C31 C36 C35 -178.6(8) . . . . ?
C31 C32 C33 C34 0.7(15) . . . . ?
C32 C31 C36 C35 0.1(14) . . . . ?
C32 C33 C34 C35 0.7(16) . . . . ?
C33 C34 C35 C36 -1.6(16) . . . . ?
C34 C35 C36 C31 1.3(15) . . . . ?
C36 C31 C32 C33 -1.1(14) . . . . ?
C37 N3 C30 C29 24.2(11) . . . . ?
C37 N3 C30 C31 -100.7(9) . . . . ?
C37 C38 C39 C40 176.9(9) . . . . ?
C38 N4 C42 C41 0.5(15) . . . . ?
C38 C39 C40 C41 1.2(17) . . . . ?
C39 C40 C41 C42 -0.3(17) . . . . ?
C40 C41 C42 N4 -0.6(18) . . . . ?
C42 N4 C38 C37 -177.9(8) . . . . ?
C42 N4 C38 C39 0.4(13) . . . . ?
C43 N5 C47 C46 -1.9(14) . . . . ?
C43 N5 C47 C48 179.1(8) . . . . ?
C43 C44 C45 C46 2.9(16) . . . . ?
C44 C45 C46 C47 -3.4(17) . . . . ?
C45 C46 C47 N5 2.9(17) . . . . ?
C45 C46 C47 C48 -178.2(10) . . . . ?
C46 C47 C48 N6 177.7(9) . . . . ?
C47 N5 C43 C44 1.5(14) . . . . ?
C48 N6 C49 C50 -92.0(10) . . . . ?
C48 N6 C49 C56 30.5(12) . . . . ?
C49 N6 C48 C47 172.9(8) . . . . ?
C49 C50 C51 C52 -175.3(9) . . . . ?
C49 C50 C55 C54 174.8(9) . . . . ?
C50 C49 C56 O4 176.9(10) . . . . ?
C50 C51 C52 C53 2.3(16) . . . . ?
C51 C50 C55 C54 -1.5(17) . . . . ?
C51 C52 C53 C54 -6(2) . . . . ?
C52 C53 C54 C55 6(2) . . . . ?
C53 C54 C55 C50 -2.1(18) . . . . ?
C55 C50 C51 C52 1.3(16) . . . . ?
C56 O4 C57 C58 -174.8(9) . . . . ?
C56 C49 C50 C51 94.0(11) . . . . ?
C56 C49 C50 C55 -82.5(12) . . . . ?
C57 O4 C56 C49 -177.4(8) . . . . ?
C57 C58 C59 C60 -177.2(7) . . . . ?
C57 C58 C69 C68 176.6(8) . . . . ?
C58 C59 C60 C61 -178.6(9) . . . . ?
C58 C59 C60 C67 -0.7(12) . . . . ?
C59 C58 C69 C68 -3.0(14) . . . . ?
C59 C60 C61 C62 -1.1(17) . . . . ?
C59 C60 C61 C66 -179.9(9) . . . . ?
C59 C60 C67 O5 179.5(7) . . . . ?
C59 C60 C67 C68 -0.4(13) . . . . ?
C60 C61 C62 C63 -179.0(9) . . . . ?
C60 C61 C66 O5 -1.6(9) . . . . ?
C60 C61 C66 C65 177.8(8) . . . . ?
C60 C67 C68 C69 -0.3(14) . . . . ?
C61 C60 C67 O5 -1.9(10) . . . . ?
C61 C60 C67 C68 178.1(9) . . . . ?
C61 C62 C63 C64 2.5(12) . . . . ?
C61 C62 C63 C70 -176.2(8) . . . . ?
C62 C61 C66 O5 179.4(7) . . . . ?
C62 C61 C66 C65 -1.3(12) . . . . ?
C62 C63 C64 C65 -3.4(14) . . . . ?
C62 C63 C70 O6 63.4(10) . . . . ?
C63 C64 C65 C66 1.8(14) . . . . ?
C64 C63 C70 O6 -115.3(9) . . . . ?
C64 C65 C66 O5 179.8(8) . . . . ?
C64 C65 C66 C61 0.6(13) . . . . ?
C66 O5 C67 C60 1.0(9) . . . . ?
C66 O5 C67 C68 -179.1(9) . . . . ?
C66 C61 C62 C63 -0.3(12) . . . . ?
C67 O5 C66 C61 0.4(9) . . . . ?
C67 O5 C66 C65 -178.9(9) . . . . ?
C67 C60 C61 C62 -179.1(9) . . . . ?
C67 C60 C61 C66 2.1(9) . . . . ?
C67 C68 C69 C58 1.9(14) . . . . ?
C69 C58 C59 C60 2.3(13) . . . . ?
C70 O6 C71 C72 179.6(7) . . . . ?
C70 C63 C64 C65 175.3(9) . . . . ?
C71 O6 C70 C63 -174.9(7) . . . . ?
C71 C72 C73 C78 -95.0(7) . . . . ?
C71 C72 C73 C74 82.1(7) . . . . ?
C72 N7 C79 C80 174.7(10) . . . . ?
C72 C73 C78 C77 177.0(6) . . . . ?
C72 C73 C74 C75 -177.1(6) . . . . ?
C73 C78 C77 C76 0.0 . . . . ?
C78 C73 C74 C75 0.0 . . . . ?
C78 C77 C76 C75 0.0 . . . . ?
C77 C76 C75 C74 0.0 . . . . ?
C76 C75 C74 C73 0.0 . . . . ?
C74 C73 C78 C77 0.0 . . . . ?
C79 N7 C72 C71 24.1(13) . . . . ?
C79 N7 C72 C73 -100.6(10) . . . . ?
C79 C80 C81 C82 174.6(12) . . . . ?
C80 N8 C84 C83 -1.3(19) . . . . ?
C80 C81 C82 C83 -1(2) . . . . ?
C81 C82 C83 C84 3(2) . . . . ?
C82 C83 C84 N8 -2(2) . . . . ?
C84 N8 C80 C79 -173.9(11) . . . . ?
C84 N8 C80 C81 4.0(19) . . . . ?
C85 N9 C89 C88 -4.0(14) . . . . ?
C85 N9 C89 C90 177.0(8) . . . . ?
C85 C86 C87 C88 -2.9(16) . . . . ?
C86 C87 C88 C89 3.6(16) . . . . ?
C87 C88 C89 N9 -0.1(16) . . . . ?
C87 C88 C89 C90 178.8(9) . . . . ?
C88 C89 C90 N10 178.2(8) . . . . ?
C89 N9 C85 C86 4.7(14) . . . . ?
C90 N10 C91 C92 -93.2(8) . . . . ?
C90 N10 C91 C98 32.7(9) . . . . ?
C91 N10 C90 C89 173.7(7) . . . . ?
C91 C92 C93 C94 175.0(9) . . . . ?
C91 C92 C97 C96 -173.7(10) . . . . ?
C92 C91 C98 O7 -175.7(6) . . . . ?
C92 C93 C94 C95 -0.9(18) . . . . ?
C93 C92 C97 C96 0.7(17) . . . . ?
C93 C94 C95 C96 -0.2(19) . . . . ?
C94 C95 C96 C97 1.5(19) . . . . ?
C95 C96 C97 C92 -1.8(19) . . . . ?
C97 C92 C93 C94 0.7(16) . . . . ?
C98 O7 C99 C100 -174.5(7) . . . . ?
C98 C91 C92 C93 -80.9(10) . . . . ?
C98 C91 C92 C97 93.3(10) . . . . ?
C99 O7 C98 C91 -178.0(7) . . . . ?
C99 C100 C101 C102 -178.5(9) . . . . ?
C99 C100 C111 C110 177.2(11) . . . . ?
C100 C101 C102 C103 -179.5(11) . . . . ?
C100 C101 C102 C109 -0.4(15) . . . . ?
C101 C100 C111 C110 -3.1(19) . . . . ?
C101 C102 C103 C104 -5(2) . . . . ?
C101 C102 C103 C108 -178.4(11) . . . . ?
C101 C102 C109 O8 -179.6(9) . . . . ?
C101 C102 C109 C110 0.3(18) . . . . ?
C102 C103 C104 C105 -176.4(11) . . . . ?
C102 C103 C108 O8 -3.9(12) . . . . ?
C102 C103 C108 C107 177.8(10) . . . . ?
C102 C109 C110 C111 -1.4(19) . . . . ?
C103 C102 C109 O8 -0.3(13) . . . . ?
C103 C102 C109 C110 179.6(11) . . . . ?
C103 C104 C105 C106 3.9(15) . . . . ?
C103 C104 C105 C112 179.9(9) . . . . ?
C104 C103 C108 O8 -179.0(9) . . . . ?
C104 C103 C108 C107 2.8(17) . . . . ?
C104 C105 C106 C107 -3.9(17) . . . . ?
C104 C105 C112 O9 67.5(11) . . . . ?
C105 C106 C107 C108 3.2(18) . . . . ?
C106 C105 C112 O9 -116.6(10) . . . . ?
C106 C107 C108 O8 179.3(10) . . . . ?
C106 C107 C108 C103 -2.6(17) . . . . ?
C108 O8 C109 C102 -2.0(12) . . . . ?
C108 O8 C109 C110 178.1(11) . . . . ?
C108 C103 C104 C105 -3.4(15) . . . . ?
C109 O8 C108 C103 3.7(12) . . . . ?
C109 O8 C108 C107 -178.1(10) . . . . ?
C109 C102 C103 C104 176.1(12) . . . . ?
C109 C102 C103 C108 2.5(12) . . . . ?
C109 C110 C111 C100 2.9(19) . . . . ?
C111 C100 C101 C102 1.8(16) . . . . ?
C112 O9 C113 C114 176.4(7) . . . . ?
C112 C105 C106 C107 -179.8(10) . . . . ?
C113 O9 C112 C105 -179.8(7) . . . . ?
C113 C114 C115 C116 -91.9(13) . . . . ?
C113 C114 C115 C120 85.9(12) . . . . ?
C114 N11 C121 C122 170.6(7) . . . . ?
C114 C115 C116 C117 178.0(12) . . . . ?
C114 C115 C120 C119 -178.6(12) . . . . ?
C115 C116 C117 C118 -1(2) . . . . ?
C116 C115 C120 C119 -0.8(19) . . . . ?
C116 C117 C118 C119 2(2) . . . . ?
C117 C118 C119 C120 -3(2) . . . . ?
C118 C119 C120 C115 2(2) . . . . ?
C120 C115 C116 C117 0.3(18) . . . . ?
C121 N11 C114 C113 31.5(11) . . . . ?
C121 N11 C114 C115 -95.4(10) . . . . ?
C121 C122 C123 C124 177.6(9) . . . . ?
C122 N12 C126 C125 1.2(15) . . . . ?
C122 C123 C124 C125 -2.4(16) . . . . ?
C123 C124 C125 C126 4.0(18) . . . . ?
C124 C125 C126 N12 -3.5(18) . . . . ?
C126 N12 C122 C121 -177.1(8) . . . . ?
C126 N12 C122 C123 0.4(14) . . . . ?
Zn3 N13 C127 C128 -171.8(8) . . . . ?
Zn3 N13 C131 C130 174.3(8) . . . . ?
Zn3 N13 C131 C132 -11.0(10) . . . . ?
Zn3 N14 C132 C131 4.8(10) . . . . ?
Zn3 N14 C133 C134 -81.1(7) . . . . ?
Zn3 N14 C133 C140 154.0(5) . . . . ?
Zn3 N17 C169 C170 -173.8(7) . . . . ?
Zn3 N17 C173 C172 176.3(7) . . . . ?
Zn3 N17 C173 C174 -6.1(10) . . . . ?
Zn3 N18 C174 C173 4.3(10) . . . . ?
Zn3 N18 C175 C176 -80.2(7) . . . . ?
Zn3 N18 C175 C182 153.5(5) . . . . ?
Zn3 N21 C211 C212 -170.3(8) . . . . ?
Zn3 N21 C215 C214 174.0(9) . . . . ?
Zn3 N21 C215 C216 -11.8(10) . . . . ?
Zn3 N22 C216 C215 -1.9(12) . . . . ?
Zn3 N22 C217 C218 -80(4) . . . . ?
Zn3 N22 C217 C224 150(2) . . . . ?
Zn3 N22 C1A C224 159.4(13) . . . . ?
Zn3 N22 C1A C1B -80(2) . . . . ?
Zn4 N15 C156 C155 156.8(5) . . . . ?
Zn4 N15 C156 C157 -78.1(7) . . . . ?
Zn4 N15 C163 C164 9.3(10) . . . . ?
Zn4 N16 C164 C163 -9.6(10) . . . . ?
Zn4 N16 C164 C165 173.9(8) . . . . ?
Zn4 N16 C168 C167 -172.0(9) . . . . ?
Zn4 N19 C198 C197 153.2(6) . . . . ?
Zn4 N19 C198 C199 -83.3(8) . . . . ?
Zn4 N19 C205 C206 7.3(10) . . . . ?
Zn4 N20 C206 C205 -8.6(9) . . . . ?
Zn4 N20 C206 C207 174.7(7) . . . . ?
Zn4 N20 C210 C209 -174.8(7) . . . . ?
Zn4 N23 C240 C239 155.9(6) . . . . ?
Zn4 N23 C240 C241 -83.0(9) . . . . ?
Zn4 N23 C247 C248 5.8(11) . . . . ?
Zn4 N24 C248 C247 -10.3(11) . . . . ?
Zn4 N24 C248 C249 175.1(8) . . . . ?
Zn4 N24 C252 C251 -174.5(8) . . . . ?
O10 C141 C142 C143 -57.4(10) . . . . ?
O10 C141 C142 C153 122.4(9) . . . . ?
O11 C151 C152 C153 176.7(11) . . . . ?
O12 C155 C156 N15 -57.9(9) . . . . ?
O12 C155 C156 C157 176.1(7) . . . . ?
O13 C183 C184 C185 -65.9(14) . . . . ?
O13 C183 C184 C195 114.8(12) . . . . ?
O14 C193 C194 C195 179.4(10) . . . . ?
O15 C197 C198 N19 -61.7(9) . . . . ?
O15 C197 C198 C199 174.5(6) . . . . ?
O16 C224 C1A N22 -63(2) . . . . ?
O16 C224 C1A C1B 175.7(15) . . . . ?
O16 C225 C226 C227 -60.5(11) . . . . ?
O16 C225 C226 C237 118.0(9) . . . . ?
O17 C235 C236 C237 -179.9(8) . . . . ?
O18 C239 C240 N23 -61.8(10) . . . . ?
O18 C239 C240 C241 176.6(8) . . . . ?
N13 C127 C128 C129 2.1(17) . . . . ?
N13 C131 C132 N14 4.1(12) . . . . ?
N14 C133 C134 C135 -47.2(10) . . . . ?
N14 C133 C134 C139 136.4(8) . . . . ?
N14 C133 C140 O10 -59.8(8) . . . . ?
N15 C156 C157 C158 -43.3(11) . . . . ?
N15 C156 C157 C162 139.4(8) . . . . ?
N15 C163 C164 N16 -0.1(13) . . . . ?
N15 C163 C164 C165 176.3(9) . . . . ?
N16 C164 C165 C166 -0.8(17) . . . . ?
N17 C169 C170 C171 1.5(15) . . . . ?
N17 C173 C174 N18 1.2(13) . . . . ?
N18 C175 C176 C177 -50.6(11) . . . . ?
N18 C175 C176 C181 134.8(9) . . . . ?
N18 C175 C182 O13 -57.9(9) . . . . ?
N19 C198 C199 C200 -37.0(12) . . . . ?
N19 C198 C199 C204 143.2(9) . . . . ?
N19 C205 C206 N20 0.9(12) . . . . ?
N19 C205 C206 C207 177.6(8) . . . . ?
N20 C206 C207 C208 0.3(14) . . . . ?
N21 C211 C212 C213 4.0(18) . . . . ?
N21 C215 C216 N22 9.7(14) . . . . ?
N22 C217 C218 C219 140(4) . . . . ?
N22 C217 C218 C223 -43(5) . . . . ?
N22 C217 C224 O16 -45(5) . . . . ?
N22 C1A C1B C1C -46(3) . . . . ?
N22 C1A C1B C1G 140(2) . . . . ?
N23 C240 C241 C242 139.4(10) . . . . ?
N23 C240 C241 C246 -41.9(13) . . . . ?
N23 C247 C248 N24 3.1(13) . . . . ?
N23 C247 C248 C249 178.0(9) . . . . ?
N24 C248 C249 C250 1.4(16) . . . . ?
C127 N13 C131 C130 5.9(14) . . . . ?
C127 N13 C131 C132 -179.4(8) . . . . ?
C127 C128 C129 C130 0.4(17) . . . . ?
C128 C129 C130 C131 0.2(16) . . . . ?
C129 C130 C131 N13 -3.4(15) . . . . ?
C129 C130 C131 C132 -178.0(9) . . . . ?
C130 C131 C132 N14 179.1(9) . . . . ?
C131 N13 C127 C128 -5.1(15) . . . . ?
C132 N14 C133 C134 96.4(10) . . . . ?
C132 N14 C133 C140 -28.4(11) . . . . ?
C133 N14 C132 C131 -173.1(7) . . . . ?
C133 C134 C135 C136 -178.5(8) . . . . ?
C133 C134 C139 C138 178.7(9) . . . . ?
C134 C133 C140 O10 174.5(6) . . . . ?
C134 C135 C136 C137 2.8(15) . . . . ?
C135 C134 C139 C138 2.2(14) . . . . ?
C135 C136 C137 C138 -3.4(16) . . . . ?
C136 C137 C138 C139 3.4(16) . . . . ?
C137 C138 C139 C134 -2.9(16) . . . . ?
C139 C134 C135 C136 -2.1(13) . . . . ?
C140 O10 C141 C142 174.2(6) . . . . ?
C140 C133 C134 C135 80.6(9) . . . . ?
C140 C133 C134 C139 -95.7(9) . . . . ?
C141 O10 C140 C133 178.7(6) . . . . ?
C141 C142 C143 C144 -179.9(8) . . . . ?
C141 C142 C153 C152 -178.8(10) . . . . ?
C142 C143 C144 C145 179.6(10) . . . . ?
C142 C143 C144 C151 -1.8(14) . . . . ?
C143 C142 C153 C152 1.1(16) . . . . ?
C143 C144 C145 C146 -7(2) . . . . ?
C143 C144 C145 C150 177.1(11) . . . . ?
C143 C144 C151 O11 -175.7(9) . . . . ?
C143 C144 C151 C152 2.0(17) . . . . ?
C144 C145 C146 C147 -178.6(11) . . . . ?
C144 C145 C150 O11 -0.4(14) . . . . ?
C144 C145 C150 C149 179.7(12) . . . . ?
C144 C151 C152 C153 -0.6(18) . . . . ?
C145 C144 C151 O11 3.3(13) . . . . ?
C145 C144 C151 C152 -179.0(11) . . . . ?
C145 C146 C147 C148 0.7(16) . . . . ?
C145 C146 C147 C154 175.7(9) . . . . ?
C146 C145 C150 O11 -177.5(9) . . . . ?
C146 C145 C150 C149 2.6(19) . . . . ?
C146 C147 C148 C149 1(2) . . . . ?
C146 C147 C154 O12 -64.0(12) . . . . ?
C147 C148 C149 C150 -1(2) . . . . ?
C148 C147 C154 O12 110.7(13) . . . . ?
C148 C149 C150 O11 179.4(11) . . . . ?
C148 C149 C150 C145 -1(2) . . . . ?
C150 O11 C151 C144 -3.6(14) . . . . ?
C150 O11 C151 C152 179.0(12) . . . . ?
C150 C145 C146 C147 -2.5(15) . . . . ?
C151 O11 C150 C145 2.3(14) . . . . ?
C151 O11 C150 C149 -177.8(12) . . . . ?
C151 C144 C145 C146 174.7(11) . . . . ?
C151 C144 C145 C150 -1.7(12) . . . . ?
C151 C152 C153 C142 -0.9(18) . . . . ?
C153 C142 C143 C144 0.3(13) . . . . ?
C154 O12 C155 C156 -179.6(7) . . . . ?
C154 C147 C148 C149 -173.3(11) . . . . ?
C155 O12 C154 C147 178.8(8) . . . . ?
C155 C156 C157 C158 85.1(10) . . . . ?
C155 C156 C157 C162 -92.2(10) . . . . ?
C156 N15 C163 C164 -168.3(7) . . . . ?
C156 C157 C158 C159 -179.7(8) . . . . ?
C156 C157 C162 C161 177.6(8) . . . . ?
C157 C158 C159 C160 2.8(15) . . . . ?
C158 C157 C162 C161 0.3(15) . . . . ?
C158 C159 C160 C161 -0.9(17) . . . . ?
C159 C160 C161 C162 -1.3(16) . . . . ?
C160 C161 C162 C157 1.6(15) . . . . ?
C162 C157 C158 C159 -2.4(14) . . . . ?
C163 N15 C156 C155 -25.9(11) . . . . ?
C163 N15 C156 C157 99.2(9) . . . . ?
C163 C164 C165 C166 -176.9(10) . . . . ?
C164 N16 C168 C167 0.0(17) . . . . ?
C164 C165 C166 C167 0.0(19) . . . . ?
C165 C166 C167 C168 1(2) . . . . ?
C166 C167 C168 N16 -1(2) . . . . ?
C168 N16 C164 C163 177.3(8) . . . . ?
C168 N16 C164 C165 0.8(14) . . . . ?
C169 N17 C173 C172 4.5(14) . . . . ?
C169 N17 C173 C174 -178.0(8) . . . . ?
C169 C170 C171 C172 -1.2(16) . . . . ?
C170 C171 C172 C173 2.4(16) . . . . ?
C171 C172 C173 N17 -4.0(14) . . . . ?
C171 C172 C173 C174 178.5(9) . . . . ?
C172 C173 C174 N18 178.8(8) . . . . ?
C173 N17 C169 C170 -3.1(14) . . . . ?
C174 N18 C175 C176 96.2(8) . . . . ?
C174 N18 C175 C182 -30.1(10) . . . . ?
C175 N18 C174 C173 -172.6(7) . . . . ?
C175 C176 C177 C178 -174.6(9) . . . . ?
C175 C176 C181 C180 175.0(9) . . . . ?
C176 C175 C182 O13 174.8(7) . . . . ?
C176 C177 C178 C179 -1.3(18) . . . . ?
C177 C176 C181 C180 0.1(15) . . . . ?
C177 C178 C179 C180 2.0(19) . . . . ?
C178 C179 C180 C181 -1.6(18) . . . . ?
C179 C180 C181 C176 0.5(17) . . . . ?
C181 C176 C177 C178 0.2(15) . . . . ?
C182 O13 C183 C184 175.9(8) . . . . ?
C182 C175 C176 C177 79.7(11) . . . . ?
C182 C175 C176 C181 -95.0(10) . . . . ?
C183 O13 C182 C175 -179.7(8) . . . . ?
C183 C184 C185 C186 177.7(10) . . . . ?
C183 C184 C195 C194 -174.0(11) . . . . ?
C184 C185 C186 C187 -178.3(12) . . . . ?
C184 C185 C186 C193 0.8(18) . . . . ?
C185 C184 C195 C194 7(2) . . . . ?
C185 C186 C187 C188 -4(2) . . . . ?
C185 C186 C187 C192 177.0(13) . . . . ?
C185 C186 C193 O14 -177.0(10) . . . . ?
C185 C186 C193 C194 -2(2) . . . . ?
C186 C187 C188 C189 177.4(10) . . . . ?
C186 C187 C192 O14 1.4(12) . . . . ?
C186 C187 C192 C191 -178.2(10) . . . . ?
C186 C193 C194 C195 5.3(19) . . . . ?
C187 C186 C193 O14 2.4(14) . . . . ?
C187 C186 C193 C194 177.1(12) . . . . ?
C187 C188 C189 C190 1.4(13) . . . . ?
C187 C188 C189 C196 -177.3(8) . . . . ?
C188 C187 C192 O14 -178.0(8) . . . . ?
C188 C187 C192 C191 2.3(16) . . . . ?
C188 C189 C190 C191 1.6(14) . . . . ?
C188 C189 C196 O15 -62.2(9) . . . . ?
C189 C190 C191 C192 -2.7(15) . . . . ?
C190 C189 C196 O15 119.1(9) . . . . ?
C190 C191 C192 O14 -178.9(9) . . . . ?
C190 C191 C192 C187 0.7(16) . . . . ?
C192 O14 C193 C186 -1.5(13) . . . . ?
C192 O14 C193 C194 -176.3(11) . . . . ?
C192 C187 C188 C189 -3.3(13) . . . . ?
C193 O14 C192 C187 0.0(12) . . . . ?
C193 O14 C192 C191 179.6(10) . . . . ?
C193 C186 C187 C188 177.1(11) . . . . ?
C193 C186 C187 C192 -2.2(12) . . . . ?
C193 C194 C195 C184 -7.5(19) . . . . ?
C195 C184 C185 C186 -3.0(19) . . . . ?
C196 O15 C197 C198 -178.1(6) . . . . ?
C196 C189 C190 C191 -179.7(9) . . . . ?
C197 O15 C196 C189 178.1(6) . . . . ?
C197 C198 C199 C200 89.9(11) . . . . ?
C197 C198 C199 C204 -89.9(10) . . . . ?
C198 N19 C205 C206 -170.7(7) . . . . ?
C198 C199 C200 C201 -178.3(9) . . . . ?
C198 C199 C204 C203 177.4(10) . . . . ?
C199 C200 C201 C202 -0.7(18) . . . . ?
C200 C199 C204 C203 -2.4(17) . . . . ?
C200 C201 C202 C203 0.8(18) . . . . ?
C201 C202 C203 C204 -1.8(19) . . . . ?
C202 C203 C204 C199 2.6(19) . . . . ?
C204 C199 C200 C201 1.5(16) . . . . ?
C205 N19 C198 C197 -29.1(11) . . . . ?
C205 N19 C198 C199 94.4(9) . . . . ?
C205 C206 C207 C208 -176.3(9) . . . . ?
C206 N20 C210 C209 -1.6(14) . . . . ?
C206 C207 C208 C209 0.2(17) . . . . ?
C207 C208 C209 C210 -1.4(19) . . . . ?
C208 C209 C210 N20 2.1(18) . . . . ?
C210 N20 C206 C205 177.1(8) . . . . ?
C210 N20 C206 C207 0.5(13) . . . . ?
C211 N21 C215 C214 5.8(14) . . . . ?
C211 N21 C215 C216 180.0(8) . . . . ?
C211 C212 C213 C214 -4.8(19) . . . . ?
C212 C213 C214 C215 6.4(18) . . . . ?
C213 C214 C215 N21 -6.7(17) . . . . ?
C213 C214 C215 C216 179.7(10) . . . . ?
C214 C215 C216 N22 -176.5(11) . . . . ?
C215 N21 C211 C212 -4.4(15) . . . . ?
C216 N22 C217 C218 85(4) . . . . ?
C216 N22 C217 C224 -44(5) . . . . ?
C216 N22 C1A C224 -27(3) . . . . ?
C216 N22 C1A C1B 93(2) . . . . ?
C217 N22 C216 C215 -170(3) . . . . ?
C217 C218 C219 C220 176(3) . . . . ?
C217 C218 C223 C222 -176(3) . . . . ?
C218 C217 C224 O16 -178(2) . . . . ?
C218 C219 C220 C221 -1(5) . . . . ?
C219 C218 C223 C222 1(5) . . . . ?
C219 C220 C221 C222 2(5) . . . . ?
C220 C221 C222 C223 -1(5) . . . . ?
C221 C222 C223 C218 0(4) . . . . ?
C223 C218 C219 C220 -1(5) . . . . ?
C224 O16 C225 C226 178.0(9) . . . . ?
C224 C217 C218 C219 -83(4) . . . . ?
C224 C217 C218 C223 94(3) . . . . ?
C224 C1A C1B C1C 75(2) . . . . ?
C224 C1A C1B C1G -99(2) . . . . ?
C225 O16 C224 C217 170(2) . . . . ?
C225 O16 C224 C1A -177.7(15) . . . . ?
C225 C226 C227 C228 176.9(7) . . . . ?
C225 C226 C237 C236 -175.8(8) . . . . ?
C226 C227 C228 C229 178.5(8) . . . . ?
C226 C227 C228 C235 -0.2(11) . . . . ?
C227 C226 C237 C236 2.8(13) . . . . ?
C227 C228 C229 C230 -2.6(16) . . . . ?
C227 C228 C229 C234 -179.8(8) . . . . ?
C227 C228 C235 O17 -179.1(6) . . . . ?
C227 C228 C235 C236 1.2(12) . . . . ?
C228 C229 C230 C231 177.2(8) . . . . ?
C228 C229 C234 O17 -0.2(9) . . . . ?
C228 C229 C234 C233 -177.3(8) . . . . ?
C228 C235 C236 C237 -0.3(13) . . . . ?
C229 C228 C235 O17 1.9(9) . . . . ?
C229 C228 C235 C236 -177.8(8) . . . . ?
C229 C230 C231 C232 5.3(12) . . . . ?
C229 C230 C231 C238 177.2(7) . . . . ?
C230 C229 C234 O17 -178.1(7) . . . . ?
C230 C229 C234 C233 4.8(11) . . . . ?
C230 C231 C232 C233 -3.8(13) . . . . ?
C230 C231 C238 O18 -61.7(11) . . . . ?
C231 C232 C233 C234 3.0(14) . . . . ?
C232 C231 C238 O18 109.9(10) . . . . ?
C232 C233 C234 O17 179.9(9) . . . . ?
C232 C233 C234 C229 -3.5(13) . . . . ?
C234 O17 C235 C228 -2.0(9) . . . . ?
C234 O17 C235 C236 177.7(8) . . . . ?
C234 C229 C230 C231 -5.9(11) . . . . ?
C235 O17 C234 C229 1.3(9) . . . . ?
C235 O17 C234 C233 178.1(9) . . . . ?
C235 C228 C229 C230 176.2(9) . . . . ?
C235 C228 C229 C234 -1.0(8) . . . . ?
C235 C236 C237 C226 -1.8(13) . . . . ?
C237 C226 C227 C228 -1.7(11) . . . . ?
C238 O18 C239 C240 -177.7(7) . . . . ?
C238 C231 C232 C233 -175.4(9) . . . . ?
C239 O18 C238 C231 179.3(8) . . . . ?
C239 C240 C241 C242 -96.1(11) . . . . ?
C239 C240 C241 C246 82.6(13) . . . . ?
C240 N23 C247 C248 -172.4(8) . . . . ?
C240 C241 C242 C243 179.0(10) . . . . ?
C240 C241 C246 C245 -179.6(10) . . . . ?
C241 C242 C243 C244 -2.5(19) . . . . ?
C242 C241 C246 C245 -0.9(18) . . . . ?
C242 C243 C244 C245 5.3(19) . . . . ?
C243 C244 C245 C246 -5.7(18) . . . . ?
C244 C245 C246 C241 3.4(18) . . . . ?
C246 C241 C242 C243 0.2(17) . . . . ?
C247 N23 C240 C239 -26.1(12) . . . . ?
C247 N23 C240 C241 95.0(10) . . . . ?
C247 C248 C249 C250 -173.0(9) . . . . ?
C248 N24 C252 C251 1.2(15) . . . . ?
C248 C249 C250 C251 -1.4(16) . . . . ?
C249 C250 C251 C252 1.4(17) . . . . ?
C250 C251 C252 N24 -1.3(18) . . . . ?
C252 N24 C248 C247 173.3(8) . . . . ?
C252 N24 C248 C249 -1.2(15) . . . . ?
C1A N22 C216 C215 -175.7(18) . . . . ?
C1A C1B C1C C1D -175.6(19) . . . . ?
C1A C1B C1G C1F 175.6(19) . . . . ?
C1B C1C C1D C1E 0(3) . . . . ?
C1C C1B C1G C1F 2(3) . . . . ?
C1C C1D C1E C1F 1(3) . . . . ?
C1D C1E C1F C1G -1(3) . . . . ?
C1E C1F C1G C1B 0(2) . . . . ?
C1G C1B C1C C1D -2(3) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.464 -0.914 0.000 2528.6 703.2 ?
2 0.000 0.000 0.500 14.0 0.0 ?
3 0.000 0.500 0.500 507.6 164.9 ?
4 -0.067 0.286 0.307 15.3 0.0 ?
5 0.067 0.714 0.693 15.3 0.0 ?
6 0.125 0.292 0.226 12.5 0.0 ?
7 0.240 0.797 0.225 12.9 0.0 ?
8 0.500 1.000 0.500 294.2 109.0 ?
9 0.471 0.787 0.309 15.2 0.0 ?
10 0.469 0.508 0.667 7.1 0.0 ?
11 0.529 0.213 0.691 15.2 0.0 ?
12 0.531 0.492 0.333 7.1 0.0 ?
13 0.760 0.203 0.775 12.9 0.0 ?
14 0.875 0.708 0.774 12.5 0.0 ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
'Empirical correction (ABSPACK) includes: - Absorption correction using spherical harmonics - Frame scaling'
_oxdiff_exptl_absorpt_empirical_full_max 1.335
_oxdiff_exptl_absorpt_empirical_full_min 0.835
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ds6
_database_code_depnum_ccdc_archive 'CCDC 1904784'
loop_
_audit_author_name
_audit_author_address
'Guy Clarkson'
;University of Warwick
United Kingdom
;
_audit_update_record             
;
2019-03-21 deposited with the CCDC.	2019-09-04 downloaded from the CCDC.
;
_audit_creation_date             2018-12-28
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3510 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C126 H112 N12 O6 S3 Zn2, 4(Cl O4), 5.75(C2 H3 N), O'
_chemical_formula_sum            'C137.50 H129.25 Cl4 N17.75 O23 S3 Zn2'
_chemical_formula_weight         2767.05
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C63 H120 N12 O22 Cl4 Zn2'
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'
S S 0.3331 0.5567 '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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   38.9929(5)
_cell_length_b                   22.5983(2)
_cell_length_c                   36.9118(6)
_cell_angle_alpha                90
_cell_angle_beta                 104.4640(10)
_cell_angle_gamma                90
_cell_volume                     31494.8(7)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    61039
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      67.2280
_cell_measurement_theta_min      2.2700
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.904
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.68487
_exptl_absorpt_correction_type   multi-scan
_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) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.167
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             11508
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0614
_diffrn_reflns_av_unetI/netI     0.0286
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       46
_diffrn_reflns_limit_h_min       -46
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            210313
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        67.399
_diffrn_reflns_theta_max         67.399
_diffrn_reflns_theta_min         2.278
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
  #__ type_ start__ end____ width___ exp.time_ 1 omega -107.00 73.00 1.0000 5.0000 omega____ theta____ kappa____ phi______ frames - -17.0000 50.0000 60.0000 180 
  #__ type_ start__ end____ width___ exp.time_ 2 omega -88.00 -32.00 1.0000 5.0000 omega____ theta____ kappa____ phi______ frames - -17.0000 20.0000 -180.0000 56 
  #__ type_ start__ end____ width___ exp.time_ 3 omega -179.00 0.00 1.0000 30.0000 omega____ theta____ kappa____ phi______ frames - -90.0000 60.0000 -180.0000 179 
  #__ type_ start__ end____ width___ exp.time_ 4 omega -164.00 -17.00 1.0000 30.0000 omega____ theta____ kappa____ phi______ frames - -90.0000 60.0000 -90.0000 147 
  #__ type_ start__ end____ width___ exp.time_ 5 omega -179.00 0.00 1.0000 30.0000 omega____ theta____ kappa____ phi______ frames - -90.0000 60.0000 90.0000 179 
  #__ type_ start__ end____ width___ exp.time_ 6 omega -179.00 -19.00 1.0000 30.0000 omega____ theta____ kappa____ phi______ frames - -90.0000 40.0000 -120.0000 160 
  #__ type_ start__ end____ width___ exp.time_ 7 omega -137.00 -47.00 1.0000 30.0000 omega____ theta____ kappa____ phi______ frames - -90.0000 60.0000 -30.0000 90 
  #__ type_ start__ end____ width___ exp.time_ 8 omega -179.00 0.00 1.0000 30.0000 omega____ theta____ kappa____ phi______ frames - -90.0000 60.0000 -150.0000 179 
  #__ type_ start__ end____ width___ exp.time_ 9 omega -128.00 -47.00 1.0000 30.0000 omega____ theta____ kappa____ phi______ frames - -90.0000 50.0000 -60.0000 81 
  #__ type_ start__ end____ width___ exp.time_ 10 omega -162.00 -132.00 1.0000 30.0000 omega____ theta____ kappa____ phi______ frames - -90.0000 30.0000 60.0000 30 
  #__ type_ start__ end____ width___ exp.time_ 11 omega -168.00 -46.00 1.0000 30.0000 omega____ theta____ kappa____ phi______ frames - -90.0000 60.0000 150.0000 122 
  #__ type_ start__ end____ width___ exp.time_ 12 omega -165.00 -107.00 1.0000 30.0000 omega____ theta____ kappa____ phi______ frames - -90.0000 60.0000 30.0000 58 
  #__ type_ start__ end____ width___ exp.time_ 13 omega -165.00 -19.00 1.0000 30.0000 omega____ theta____ kappa____ phi______ frames - -90.0000 60.0000 -120.0000 146 
  #__ type_ start__ end____ width___ exp.time_ 14 omega -164.00 -139.00 1.0000 30.0000 omega____ theta____ kappa____ phi______ frames - -90.0000 60.0000 0.0000 25 
  #__ type_ start__ end____ width___ exp.time_ 15 omega -166.00 -141.00 1.0000 30.0000 omega____ theta____ kappa____ phi______ frames - -90.0000 60.0000 -60.0000 25 
  #__ type_ start__ end____ width___ exp.time_ 16 omega -162.00 -136.00 1.0000 30.0000 omega____ theta____ kappa____ phi______ frames - -90.0000 60.0000 60.0000 26 
  #__ type_ start__ end____ width___ exp.time_ 17 omega -128.00 -103.00 1.0000 30.0000 omega____ theta____ kappa____ phi______ frames - -90.0000 0.0000 -180.0000 25 
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  
'dtrek-CrysAlisPro-abstract goniometer imported rigaku-d*trek images'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0365083000
_diffrn_orient_matrix_UB_12      -0.0151754000
_diffrn_orient_matrix_UB_13      -0.0064947000
_diffrn_orient_matrix_UB_21      -0.0041436000
_diffrn_orient_matrix_UB_22      -0.0644303000
_diffrn_orient_matrix_UB_23      0.0118689000
_diffrn_orient_matrix_UB_31      -0.0177343000
_diffrn_orient_matrix_UB_32      -0.0163229000
_diffrn_orient_matrix_UB_33      -0.0409330000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                21550
_reflns_number_total             28259
_reflns_odcompleteness_completeness 99.81
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     67.29
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
'CrysAlisPro, 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)'
_refine_diff_density_max         1.130
_refine_diff_density_min         -0.828
_refine_diff_density_rms         0.096
_refine_ls_extinction_coef       0.000039(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1776
_refine_ls_number_reflns         28259
_refine_ls_number_restraints     327
_refine_ls_R_factor_all          0.1052
_refine_ls_R_factor_gt           0.0892
_refine_ls_restrained_S_all      1.058
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1835P)²+56.2583P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2612
_refine_ls_wR_factor_ref         0.2800
_refine_special_details          ?
_olex2_refinement_description    
;
The asymmetric unit contains the metallohelice, four perchlorates and seven molecules of acetonitrile.
Acetonitriles N1A-C2A, N1B-C2B andN1C-C2C were modelled at full occupancy.
Acetonitrile N1D-C2D was modeled at 75% occupancy.
Acetonitrile N1F-C2F and N1G-C2G were modelled at a half occupancy and refined iostropically.
Another acetonitrile was modelled over two closely related positions (N1E-C2E and N1H-C2H) at 
50% occupancy and refined isotropically.
Perchlorate Cl20 was modelled as disordered over two positions about Cl20. The occupancies were linked 
to a free variable which refined to a ratio of 82:18. The minor component oxygens were refined isotropically.
Perchlorate Cl30 was modelled as disordered over two positions about Cl30. The occupancies were originally 
linked to a free variable but once this had settled were fixed at a ratio of 75:25 for the final stages of 
the refinement. The minor component oxygens were refined isotropically.
Perchorate Cl40 was modelled over two positions. The occupancy of these two perchlorate positions 
(Cl40 and l4A) was fixed at 50%. This disordered model was also composed of water molecules that shared that 
space when a perchlorate was not present. One perchlorate component Cl40 occupied the same location as 
water O1C (50% occupancy).
The other perchlorate Cl4A occupied the same location as two closely related waters O1A (25% occupancy) and 
O1B (50%) occupancy.  
To clarify, one part of the disordered model has perchlorate Cl40 and waters O1A and O1B and the other part 
has perchlorate Cl4A and water O1B. No hydrogens were located on these waters and the oxygens were 
refined isotropically.
Several DFIX, DANG and SIMU restraints were used to give the disordered components reasonably 
bond lengths, angles and thermal parameters

The structure contained large solvent accessible voids.
The solvent masking algorithm in Olex2 was used to treat the electron density from solvent molecules that were 
not located as a diffuse contribution to the overall scattering without specific atom positions. 

The total solvent accessible volume was 4248 Angstroms cubed (13.5% of cell volume). The analysis identifies 
four voids and below is their postulated contents that could fill the volume and account for the electron 
density contribution.

The voids are tabulated below with the following volumes and electron counts and coordinates

Void   #Grid points  Vol/A^3    Vol/% of cell     electron count        Centre of mass (frac)   
   1       139838    1062.0      3.4              258.7                 (-0.000,-0.353, 0.250)              
   2       139838    1062.0      3.4              258.3                 ( 0.000, 0.353, 0.750)                                                   
   3       139838    1062.0      3.4              258.7                 ( 0.500, 0.147, 0.250)  
   4       139838    1062.0      3.4              258.3                 ( 0.500, 0.853, 0.750)

Volumes of acetonitrile calculated simply using the vdw radius of each atom type 

Approximate volume of acetonitrile 80 Angstroms cubed
Electron count for acetonitrile is 22. 

An approximate value for the contents of the void based on these values is given below.
As the voids are nearly identical, the calculation shown below was used for the four voids


Void 1
Void volume and electron count from Olex2
Volume 1062   electron count 259

Possible Void 1 contents
11 x acetonitrile
Calculated volume 880 and electron count 242

That is a total of 44 molecules of acetonitrile filling the voids that would account for the calculated 
electron density using the solvent masking algorithm in Olex2.

1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 N1F-C2F
 1.2 with sigma of 0.02
 Cl4A-O41A = Cl4A-O42A = Cl4A-O43A
 1.414 with sigma of 0.02
 Cl4A-O44A
 1.414 with sigma of 0.004
 Cl20-O21 = Cl20-O22 = Cl20-O23 = Cl20-O24
 1.414 with sigma of 0.02
 Cl20-O21A = Cl20-O22A = Cl20-O23A = Cl20-O24A
 1.414 with sigma of 0.02
 Cl30-O31 = Cl30-O32 = Cl30-O33 = Cl30-O34
 1.414 with sigma of 0.02
 Cl30-O31A = Cl30-O32A = Cl30-O33A = Cl30-O34A
 1.414 with sigma of 0.02
 O41A-O42A = O41A-O43A = O41A-O44A = O42A-O43A = O42A-O44A = O43A-O44A
 2.309 with sigma of 0.02
 O21-O22 = O21-O23 = O21-O24 = O22-O23 = O22-O24 = O23-O24
 2.309 with sigma of 0.04
 O21A-O22A = O21A-O23A = O21A-O24A = O22A-O23A = O22A-O24A = O23A-O24A
 2.309 with sigma of 0.04
 O31-O32 = O31-O33 = O31-O34 = O32-O33 = O32-O34 = O33-O34
 2.309 with sigma of 0.04
 O31A-O32A = O31A-O33A = O31A-O34A = O32A-O33A = O32A-O34A = O33A-O34A
 2.309 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
N8 \\sim C80 \\sim C81 \\sim C82 \\sim C83 \\sim C84: within 1.7A with sigma of
0.004 and sigma for terminal atoms of 0.008
N1A \\sim C2A \\sim C3A: within 1.7A with sigma of 0.002 and sigma for terminal
atoms of 0.004
Cl4A \\sim O41A \\sim O42A \\sim O43A \\sim O44A: within 1.7A with sigma of
0.004 and sigma for terminal atoms of 0.008
Cl20 \\sim O21 \\sim O22 \\sim O23 \\sim O24 \\sim O21A \\sim O22A \\sim O23A
\\sim O24A: within 1.7A with sigma of 0.004 and sigma for terminal atoms of
0.008
Cl30 \\sim O31 \\sim O32 \\sim O33 \\sim O34 \\sim O31A \\sim O32A \\sim O33A
\\sim O34A: within 1.7A with sigma of 0.002 and sigma for terminal atoms of
0.004
Cl40 \\sim O41 \\sim O42 \\sim O44 \\sim O43: within 1.7A with sigma of 0.01
and sigma for terminal atoms of 0.02
C2D \\sim C3D \\sim N1D: within 1.7A with sigma of 0.002 and sigma for terminal
atoms of 0.004
4. Others
 Sof(O21A)=Sof(O22A)=Sof(O23A)=Sof(O24A)=1-FVAR(1)
 Sof(O21)=Sof(O22)=Sof(O23)=Sof(O24)=FVAR(1)
 Fixed Sof: O31(0.75) O32(0.75) O33(0.75) O34(0.75) Cl40(0.5) O41(0.5)
 O42(0.5) O44(0.5) O43(0.5) Cl4A(0.5) O41A(0.5) O42A(0.5) O43A(0.5) O44A(0.5)
 O31A(0.25) O32A(0.25) O33A(0.25) O34A(0.25) C2D(0.75) C3D(0.75) H3DA(0.75)
 H3DB(0.75) H3DC(0.75) N1D(0.75) N1E(0.5) C2E(0.5) C3E(0.5) H3EA(0.5) H3EB(0.5)
 H3EC(0.5) N1F(0.5) C2F(0.5) C3F(0.5) H3FA(0.5) H3FB(0.5) H3FC(0.5) C3G(0.5)
 H3GA(0.5) H3GB(0.5) H3GC(0.5) C2G(0.5) N1G(0.5) N1H(0.5) C2H(0.5) C3H(0.5)
 H3HA(0.5) H3HB(0.5) H3HC(0.5) O1A(0.25) O1B(0.5) O1C(0.25)
5.a Ternary CH refined with riding coordinates:
 C7(H7), C30(H30), C49(H49), C72(H72), C91(H91), C114(H114)
5.b Secondary CH2 refined with riding coordinates:
 C14(H14A,H14B), C15(H15A,H15B), C28(H28A,H28B), C29(H29A,H29B), C56(H56A,
 H56B), C57(H57A,H57B), C70(H70A,H70B), C71(H71A,H71B), C98(H98A,H98B),
 C99(H99A,H99B), C112(H11A,H11B), C113(H11C,H11D)
5.c Me refined with riding coordinates:
 C3F(H3FA,H3FB,H3FC)
5.d Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C6(H6), C9(H9), C10(H10), C0AA(H0AA),
 C12(H12), C13(H13), C17(H17), C1AA(H1AA), C20(H20), C21(H21), C23(H23),
 C24(H24), C26(H26), C27(H27), C32(H32), C33(H33), C34(H34), C35(H35), C36(H36),
  C37(H37), C39(H39), C40(H40), C41(H41), C42(H42), C43(H43), C44(H44),
 C45(H45), C46(H46), C48(H48), C51(H51), C52(H52), C53(H53), C54(H54), C55(H55),
  C59(H59), C60(H60), C62(H62), C63(H63), C65(H65), C66(H66), C68(H68),
 C69(H69), C76(H76), C77(H77), C78(H78), C79(H79), C81(H81), C82(H82), C83(H83),
  C84(H84), C85(H85), C86(H86), C87(H87), C88(H88), C90(H90), C93(H93),
 C94(H94), C95(H95), C96(H96), C97(H97), C101(H101), C102(H102), C104(H104),
 C105(H105), C107(H107), C108(H108), C110(H110), C111(H111), C116(H116),
 C117(H117), C118(H118), C119(H119), C120(H120), C121(H121), C123(H123),
 C124(H124), C125(H125), C126(H126)
5.e Idealised Me refined as rotating group:
 C3D(H3DA,H3DB,H3DC), C3C(H3CA,H3CB,H3CC), C3B(H3BA,H3BB,H3BC), C3A(H3AA,H3AB,
 H3AC), C3E(H3EA,H3EB,H3EC), C3G(H3GA,H3GB,H3GC), C3H(H3HA,H3HB,H3HC)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn2 Zn 0.62587(2) 0.32264(2) 0.58629(2) 0.05315(17) Uani 1 1 d . . . . .
Zn1 Zn 0.19178(2) 0.38648(2) 0.62452(2) 0.05789(18) Uani 1 1 d . . . . .
C1 C 0.13022(12) 0.2943(2) 0.61867(14) 0.0663(11) Uani 1 1 d . . . . .
H1 H 0.114613 0.324742 0.606750 0.080 Uiso 1 1 calc R . . . .
Cl10 Cl 0.74016(3) 0.13944(6) 0.43831(5) 0.0842(4) Uani 1 1 d . . . . .
O13 O 0.75340(11) 0.1731(2) 0.41194(14) 0.0966(12) Uani 1 1 d . . . . .
O12 O 0.72745(14) 0.0838(2) 0.42307(18) 0.1203(17) Uani 1 1 d . . . . .
O14 O 0.71248(13) 0.1700(2) 0.44822(17) 0.1146(16) Uani 1 1 d . . . . .
O11 O 0.76915(13) 0.1277(3) 0.47019(15) 0.1161(16) Uani 1 1 d . . . . .
Cl20 Cl 0.26889(4) 0.11741(6) 0.69895(4) 0.0879(4) Uani 1 1 d D U . . .
O21 O 0.25695(16) 0.1393(3) 0.66230(15) 0.0974(16) Uani 0.824(5) 1 d D U P A 1
O22 O 0.26845(17) 0.1665(3) 0.72349(17) 0.1074(17) Uani 0.824(5) 1 d D U P A 1
O23 O 0.24714(15) 0.0709(3) 0.70507(16) 0.1029(16) Uani 0.824(5) 1 d D U P A 1
O24 O 0.30510(13) 0.0965(2) 0.70373(17) 0.1050(17) Uani 0.824(5) 1 d D U P A 1
Cl30 Cl 0.10028(6) 0.06807(8) 0.70571(5) 0.1090(5) Uani 1 1 d D U . . .
O31 O 0.10404(19) 0.0074(3) 0.70602(19) 0.1049(12) Uani 0.75 1 d D U P B 1
O32 O 0.1359(2) 0.0822(3) 0.6936(2) 0.1243(13) Uani 0.75 1 d D U P B 1
O33 O 0.11006(19) 0.0928(3) 0.74297(16) 0.1090(12) Uani 0.75 1 d D U P B 1
O34 O 0.0837(2) 0.1109(3) 0.6817(2) 0.1262(15) Uani 0.75 1 d D U P B 1
Cl40 Cl 0.54437(9) -0.14587(17) 0.62284(13) 0.0860(9) Uani 0.5 1 d . U P C 1
O41 O 0.5347(3) -0.2013(4) 0.6301(3) 0.131(4) Uani 0.5 1 d . U P C 1
O42 O 0.5521(2) -0.1548(5) 0.5876(3) 0.111(3) Uani 0.5 1 d . U P C 1
O44 O 0.5147(2) -0.1074(4) 0.6177(3) 0.107(3) Uani 0.5 1 d . U P C 1
O43 O 0.5747(2) -0.1256(4) 0.6504(3) 0.099(3) Uani 0.5 1 d . U P C 1
Cl4A Cl 0.57203(9) 0.04161(13) 0.65610(10) 0.0894(8) Uani 0.5 1 d D U P D 2
O41A O 0.6111(3) 0.0503(6) 0.6718(4) 0.148(3) Uani 0.5 1 d D U P D 2
O42A O 0.5537(3) 0.0632(5) 0.6807(3) 0.129(3) Uani 0.5 1 d D U P D 2
O43A O 0.5705(3) -0.0183(4) 0.6513(4) 0.138(3) Uani 0.5 1 d D U P D 2
O44A O 0.5659(4) 0.0774(4) 0.6241(2) 0.134(3) Uani 0.5 1 d D U P D 2
N1 N 0.16517(10) 0.30589(16) 0.63030(10) 0.0602(9) Uani 1 1 d . . . . .
O1 O 0.30514(8) 0.27782(14) 0.65140(9) 0.0649(8) Uani 1 1 d . . . . .
O21A O 0.2807(6) 0.1329(11) 0.7353(4) 0.086(3) Uiso 0.176(5) 1 d D U P A 2
O31A O 0.0700(4) 0.0666(9) 0.7203(5) 0.1080(17) Uiso 0.25 1 d D U P B 2
S1 S 0.39068(3) 0.15954(5) 0.53103(4) 0.0689(3) Uani 1 1 d . . . . .
C2 C 0.11646(14) 0.2392(2) 0.62366(15) 0.0763(14) Uani 1 1 d . . . . .
H2 H 0.091661 0.232367 0.616017 0.092 Uiso 1 1 calc R . . . .
N2 N 0.23456(10) 0.33066(15) 0.65715(10) 0.0584(9) Uani 1 1 d . . . . .
O2 O 0.50650(7) 0.36295(12) 0.51789(8) 0.0564(7) Uani 1 1 d . . . . .
O22A O 0.2313(4) 0.0985(11) 0.6942(7) 0.092(3) Uiso 0.176(5) 1 d D U P A 2
O32A O 0.1324(4) 0.0520(9) 0.7301(5) 0.1121(13) Uiso 0.25 1 d D U P B 2
S2 S 0.44345(5) 0.31846(9) 0.73044(4) 0.1063(6) Uani 1 1 d . . . . .
C3 C 0.13932(15) 0.1943(2) 0.63992(15) 0.0751(14) Uani 1 1 d . . . . .
H3 H 0.130407 0.156192 0.643374 0.090 Uiso 1 1 calc R . . . .
N3 N 0.58596(8) 0.36704(14) 0.54336(10) 0.0504(7) Uani 1 1 d . . . . .
O3 O 0.30405(8) 0.47719(14) 0.63968(9) 0.0662(8) Uani 1 1 d . . . . .
O23A O 0.2812(6) 0.0601(8) 0.6906(6) 0.094(3) Uiso 0.176(5) 1 d D U P A 2
O33A O 0.0910(5) 0.0194(7) 0.6805(5) 0.1071(17) Uiso 0.25 1 d D U P B 2
S3 S 0.39685(3) 0.56255(4) 0.56508(3) 0.0610(3) Uani 1 1 d . . . . .
C4 C 0.17481(14) 0.2055(2) 0.65093(14) 0.0689(12) Uani 1 1 d . . . . .
H4 H 0.190976 0.175154 0.661748 0.083 Uiso 1 1 calc R . . . .
N4 N 0.64115(9) 0.30123(14) 0.53575(10) 0.0541(8) Uani 1 1 d . . . . .
O4 O 0.52477(8) 0.21783(14) 0.60303(9) 0.0618(7) Uani 1 1 d . . . . .
O24A O 0.2673(7) 0.1610(9) 0.6726(6) 0.085(3) Uiso 0.176(5) 1 d D U P A 2
O34A O 0.1073(6) 0.1168(8) 0.6854(6) 0.1168(15) Uiso 0.25 1 d D U P B 2
C5 C 0.18689(12) 0.2620(2) 0.64606(13) 0.0618(11) Uani 1 1 d . . . . .
N5 N 0.18294(11) 0.42939(17) 0.67267(12) 0.0669(10) Uani 1 1 d . . . . .
O5 O 0.26146(8) 0.37804(13) 0.53645(9) 0.0612(7) Uani 1 1 d . . . . .
C6 C 0.22472(13) 0.2775(2) 0.66002(13) 0.0632(11) Uani 1 1 d . . . . .
H6 H 0.241519 0.248085 0.671016 0.076 Uiso 1 1 calc R . . . .
N6 N 0.22597(10) 0.46386(15) 0.62943(11) 0.0596(9) Uani 1 1 d . . . . .
O6 O 0.54023(8) 0.40173(14) 0.64916(8) 0.0607(7) Uani 1 1 d . . . . .
C7 C 0.27082(12) 0.3500(2) 0.67599(13) 0.0632(11) Uani 1 1 d . . . . .
H7 H 0.278351 0.380329 0.659841 0.076 Uiso 1 1 calc R . . . .
N7 N 0.59281(9) 0.24226(14) 0.58193(10) 0.0533(8) Uani 1 1 d . . . . .
C8 C 0.27091(13) 0.3789(2) 0.71343(14) 0.0686(12) Uani 1 1 d . . . . .
N8 N 0.66111(9) 0.25947(16) 0.62007(11) 0.0597(8) Uani 1 1 d . U . . .
C9 C 0.29305(14) 0.4273(3) 0.72536(16) 0.0796(14) Uani 1 1 d . . . . .
H9 H 0.306309 0.443790 0.709449 0.096 Uiso 1 1 calc R . . . .
N9 N 0.14913(9) 0.43114(15) 0.58553(11) 0.0589(9) Uani 1 1 d . . . . .
C10 C 0.29562(17) 0.4512(3) 0.76022(18) 0.0946(19) Uani 1 1 d . . . . .
H10 H 0.310680 0.484217 0.768357 0.114 Uiso 1 1 calc R . . . .
N10 N 0.20048(9) 0.36240(14) 0.57098(10) 0.0544(8) Uani 1 1 d . . . . .
C0AA C 0.27634(17) 0.4274(3) 0.78348(17) 0.0926(18) Uani 1 1 d . . . . .
H0AA H 0.277845 0.444295 0.807388 0.111 Uiso 1 1 calc R . . . .
N11 N 0.60791(9) 0.35716(15) 0.63392(10) 0.0562(8) Uani 1 1 d . . . . .
C12 C 0.25500(17) 0.3791(3) 0.77182(17) 0.0916(18) Uani 1 1 d . . . . .
H12 H 0.242099 0.362298 0.787978 0.110 Uiso 1 1 calc R . . . .
N12 N 0.65716(9) 0.40184(15) 0.60128(10) 0.0584(9) Uani 1 1 d . . . . .
C13 C 0.25211(15) 0.3548(3) 0.73694(15) 0.0793(15) Uani 1 1 d . . . . .
H13 H 0.237211 0.321523 0.729103 0.095 Uiso 1 1 calc R . . . .
C14 C 0.29892(13) 0.3017(2) 0.68448(14) 0.0683(12) Uani 1 1 d . . . . .
H14A H 0.321254 0.318329 0.700038 0.082 Uiso 1 1 calc R . . . .
H14B H 0.291106 0.269752 0.698949 0.082 Uiso 1 1 calc R . . . .
C15 C 0.33126(13) 0.2326(2) 0.66018(15) 0.0734(13) Uani 1 1 d . . . . .
H15A H 0.320693 0.196753 0.668344 0.088 Uiso 1 1 calc R . . . .
H15B H 0.350822 0.245930 0.681233 0.088 Uiso 1 1 calc R . . . .
C16 C 0.34573(11) 0.2176(2) 0.62783(14) 0.0632(11) Uani 1 1 d . . . . .
C17 C 0.33257(11) 0.2412(2) 0.59204(14) 0.0633(11) Uani 1 1 d . . . . .
H17 H 0.313838 0.269187 0.587900 0.076 Uiso 1 1 calc R . . . .
C1AA C 0.34626(12) 0.2245(2) 0.56281(14) 0.0639(11) Uani 1 1 d . . . . .
H1AA H 0.336763 0.240565 0.538606 0.077 Uiso 1 1 calc R . . . .
C19 C 0.37408(12) 0.18397(19) 0.56847(15) 0.0650(12) Uani 1 1 d . . . . .
C20 C 0.38798(14) 0.1610(2) 0.60390(17) 0.0754(14) Uani 1 1 d . . . . .
H20 H 0.407290 0.134107 0.608087 0.090 Uiso 1 1 calc R . . . .
C21 C 0.37388(15) 0.1771(2) 0.63285(17) 0.0802(15) Uani 1 1 d . . . . .
H21 H 0.383352 0.160591 0.656932 0.096 Uiso 1 1 calc R . . . .
C22 C 0.41305(11) 0.22246(19) 0.51979(14) 0.0602(11) Uani 1 1 d . . . . .
C23 C 0.42088(12) 0.2721(2) 0.54285(14) 0.0653(11) Uani 1 1 d . . . . .
H23 H 0.413545 0.273855 0.565511 0.078 Uiso 1 1 calc R . . . .
C24 C 0.43926(12) 0.31855(19) 0.53265(14) 0.0628(11) Uani 1 1 d . . . . .
H24 H 0.444335 0.352400 0.548341 0.075 Uiso 1 1 calc R . . . .
C25 C 0.45054(10) 0.31687(19) 0.49985(14) 0.0590(10) Uani 1 1 d . . . . .
C26 C 0.44228(11) 0.2680(2) 0.47706(14) 0.0627(11) Uani 1 1 d . . . . .
H26 H 0.449675 0.266274 0.454433 0.075 Uiso 1 1 calc R . . . .
C27 C 0.42339(11) 0.2213(2) 0.48667(14) 0.0636(11) Uani 1 1 d . . . . .
H27 H 0.417484 0.188287 0.470378 0.076 Uiso 1 1 calc R . . . .
C28 C 0.47250(10) 0.3667(2) 0.49121(14) 0.0613(11) Uani 1 1 d . . . . .
H28A H 0.475309 0.362925 0.465381 0.074 Uiso 1 1 calc R . . . .
H28B H 0.461079 0.405125 0.493535 0.074 Uiso 1 1 calc R . . . .
C29 C 0.52556(10) 0.41615(18) 0.51962(12) 0.0532(9) Uani 1 1 d . . . . .
H29A H 0.511322 0.449550 0.525300 0.064 Uiso 1 1 calc R . . . .
H29B H 0.531064 0.423979 0.495289 0.064 Uiso 1 1 calc R . . . .
C30 C 0.55976(9) 0.41004(16) 0.55036(11) 0.0483(8) Uani 1 1 d . . . . .
H30 H 0.553109 0.397254 0.573635 0.058 Uiso 1 1 calc R . . . .
C31 C 0.57664(9) 0.47089(16) 0.55783(11) 0.0486(9) Uani 1 1 d . . . . .
C32 C 0.59544(10) 0.49496(17) 0.53425(12) 0.0521(9) Uani 1 1 d . . . . .
H32 H 0.599889 0.471728 0.514460 0.063 Uiso 1 1 calc R . . . .
C33 C 0.60796(11) 0.55294(18) 0.53917(13) 0.0560(10) Uani 1 1 d . . . . .
H33 H 0.620872 0.569010 0.522799 0.067 Uiso 1 1 calc R . . . .
C34 C 0.60160(11) 0.58683(18) 0.56773(13) 0.0571(10) Uani 1 1 d . . . . .
H34 H 0.610179 0.626313 0.571087 0.069 Uiso 1 1 calc R . . . .
C35 C 0.58272(11) 0.56360(18) 0.59164(12) 0.0557(10) Uani 1 1 d . . . . .
H35 H 0.578303 0.587056 0.611348 0.067 Uiso 1 1 calc R . . . .
C36 C 0.57027(11) 0.50572(18) 0.58661(12) 0.0534(9) Uani 1 1 d . . . . .
H36 H 0.557299 0.489782 0.602962 0.064 Uiso 1 1 calc R . . . .
C37 C 0.58590(10) 0.35084(16) 0.51045(12) 0.0510(9) Uani 1 1 d . . . . .
H37 H 0.567224 0.362463 0.489814 0.061 Uiso 1 1 calc R . . . .
C38 C 0.61525(10) 0.31362(16) 0.50459(12) 0.0526(9) Uani 1 1 d . . . . .
C39 C 0.61674(12) 0.29415(18) 0.46969(13) 0.0564(10) Uani 1 1 d . . . . .
H39 H 0.597946 0.302593 0.448410 0.068 Uiso 1 1 calc R . . . .
C40 C 0.64591(13) 0.26215(19) 0.46593(14) 0.0636(11) Uani 1 1 d . . . . .
H40 H 0.647392 0.248169 0.442093 0.076 Uiso 1 1 calc R . . . .
C41 C 0.67283(12) 0.25088(19) 0.49739(15) 0.0642(11) Uani 1 1 d . . . . .
H41 H 0.693398 0.229891 0.495441 0.077 Uiso 1 1 calc R . . . .
C42 C 0.66942(11) 0.27045(18) 0.53152(14) 0.0588(10) Uani 1 1 d . . . . .
H42 H 0.687844 0.261868 0.553111 0.071 Uiso 1 1 calc R . . . .
C43 C 0.16119(15) 0.4141(3) 0.69294(16) 0.0823(15) Uani 1 1 d . . . . .
H43 H 0.145533 0.381885 0.684750 0.099 Uiso 1 1 calc R . . . .
C44 C 0.15994(19) 0.4426(3) 0.72556(19) 0.100(2) Uani 1 1 d . . . . .
H44 H 0.143159 0.431431 0.739060 0.120 Uiso 1 1 calc R . . . .
C45 C 0.18387(19) 0.4881(3) 0.7382(2) 0.103(2) Uani 1 1 d . . . . .
H45 H 0.184430 0.507339 0.761198 0.124 Uiso 1 1 calc R . . . .
C46 C 0.20687(15) 0.5051(2) 0.71712(16) 0.0800(15) Uani 1 1 d . . . . .
H46 H 0.223115 0.536658 0.725118 0.096 Uiso 1 1 calc R . . . .
C47 C 0.20574(13) 0.4756(2) 0.68439(14) 0.0665(12) Uani 1 1 d . . . . .
C48 C 0.22892(13) 0.4924(2) 0.65984(14) 0.0659(12) Uani 1 1 d . . . . .
H48 H 0.245571 0.523694 0.666574 0.079 Uiso 1 1 calc R . . . .
C49 C 0.24498(11) 0.48318(18) 0.60158(13) 0.0585(10) Uani 1 1 d . . . . .
H49 H 0.250243 0.447007 0.588328 0.070 Uiso 1 1 calc R . . . .
C50 C 0.22052(11) 0.52258(17) 0.57243(13) 0.0572(10) Uani 1 1 d . . . . .
C51 C 0.22133(12) 0.51669(19) 0.53527(14) 0.0629(11) Uani 1 1 d . . . . .
H51 H 0.235614 0.486779 0.528383 0.075 Uiso 1 1 calc R . . . .
C52 C 0.20166(13) 0.5537(2) 0.50814(15) 0.0702(12) Uani 1 1 d . . . . .
H52 H 0.202433 0.549313 0.482756 0.084 Uiso 1 1 calc R . . . .
C53 C 0.18068(13) 0.5975(2) 0.51827(17) 0.0737(14) Uani 1 1 d . . . . .
H53 H 0.167159 0.623328 0.499837 0.088 Uiso 1 1 calc R . . . .
C54 C 0.17966(13) 0.6031(2) 0.55491(16) 0.0711(13) Uani 1 1 d . . . . .
H54 H 0.165131 0.632693 0.561713 0.085 Uiso 1 1 calc R . . . .
C55 C 0.19950(12) 0.56623(19) 0.58220(15) 0.0656(11) Uani 1 1 d . . . . .
H55 H 0.198707 0.570840 0.607556 0.079 Uiso 1 1 calc R . . . .
C56 C 0.27965(12) 0.51619(19) 0.61600(14) 0.0626(11) Uani 1 1 d . . . . .
H56A H 0.289138 0.529108 0.594782 0.075 Uiso 1 1 calc R . . . .
H56B H 0.275783 0.551697 0.630186 0.075 Uiso 1 1 calc R . . . .
C57 C 0.33845(12) 0.5025(2) 0.65095(15) 0.0669(12) Uani 1 1 d . . . . .
H57A H 0.338323 0.535980 0.668205 0.080 Uiso 1 1 calc R . . . .
H57B H 0.345662 0.517691 0.628809 0.080 Uiso 1 1 calc R . . . .
C58 C 0.36417(12) 0.4560(2) 0.67022(14) 0.0651(11) Uani 1 1 d . . . . .
C59 C 0.38841(14) 0.4686(3) 0.70351(14) 0.0740(13) Uani 1 1 d . . . . .
H59 H 0.388095 0.506249 0.714822 0.089 Uiso 1 1 calc R . . . .
C60 C 0.41297(16) 0.4272(3) 0.72046(15) 0.0819(15) Uani 1 1 d . . . . .
H60 H 0.429776 0.436936 0.743108 0.098 Uiso 1 1 calc R . . . .
C61 C 0.41360(14) 0.3721(3) 0.70517(14) 0.0733(13) Uani 1 1 d . . . . .
C62 C 0.38887(13) 0.3592(2) 0.67215(15) 0.0719(12) Uani 1 1 d . . . . .
H62 H 0.388599 0.320905 0.661401 0.086 Uiso 1 1 calc R . . . .
C63 C 0.36484(12) 0.4006(2) 0.65478(15) 0.0687(12) Uani 1 1 d . . . . .
H63 H 0.348431 0.391113 0.631818 0.082 Uiso 1 1 calc R . . . .
C64 C 0.45897(14) 0.2811(3) 0.69568(14) 0.0745(13) Uani 1 1 d . . . . .
C65 C 0.46470(13) 0.3094(2) 0.66412(15) 0.0706(12) Uani 1 1 d . . . . .
H65 H 0.459406 0.350326 0.660143 0.085 Uiso 1 1 calc R . . . .
C66 C 0.47814(12) 0.2777(2) 0.63858(14) 0.0669(12) Uani 1 1 d . . . . .
H66 H 0.481938 0.297192 0.617094 0.080 Uiso 1 1 calc R . . . .
C67 C 0.48613(11) 0.2180(2) 0.64395(14) 0.0630(11) Uani 1 1 d . . . . .
C68 C 0.48099(15) 0.1902(3) 0.67589(16) 0.0788(14) Uani 1 1 d . . . . .
H68 H 0.487024 0.149695 0.680314 0.095 Uiso 1 1 calc R . . . .
C69 C 0.46709(16) 0.2215(3) 0.70131(16) 0.0844(16) Uani 1 1 d . . . . .
H69 H 0.463125 0.202020 0.722695 0.101 Uiso 1 1 calc R . . . .
C70 C 0.49891(13) 0.1836(2) 0.61527(16) 0.0686(12) Uani 1 1 d . . . . .
H70A H 0.509526 0.145765 0.626186 0.082 Uiso 1 1 calc R . . . .
H70B H 0.478774 0.174409 0.593722 0.082 Uiso 1 1 calc R . . . .
C71 C 0.53227(12) 0.19309(19) 0.57070(14) 0.0602(10) Uani 1 1 d . . . . .
H71A H 0.509995 0.187834 0.551041 0.072 Uiso 1 1 calc R . . . .
H71B H 0.543421 0.153756 0.576716 0.072 Uiso 1 1 calc R . . . .
C72 C 0.55704(10) 0.23361(18) 0.55655(12) 0.0546(9) Uani 1 1 d . . . . .
H72 H 0.545475 0.273372 0.552274 0.066 Uiso 1 1 calc R . . . .
C73 C 0.56023(10) 0.21081(17) 0.51876(12) 0.0538(9) Uani 1 1 d . . . . .
C74 C 0.53689(11) 0.23371(19) 0.48639(13) 0.0594(10) Uani 1 1 d . . . . .
C75 C 0.53701(12) 0.2108(2) 0.45163(13) 0.0638(11) Uani 1 1 d . . . . .
C76 C 0.56041(13) 0.1659(2) 0.44848(14) 0.0663(11) Uani 1 1 d . . . . .
H76 H 0.560380 0.150087 0.424623 0.080 Uiso 1 1 calc R . . . .
C77 C 0.58383(13) 0.1443(2) 0.48043(14) 0.0647(11) Uani 1 1 d . . . . .
H77 H 0.600083 0.113953 0.478398 0.078 Uiso 1 1 calc R . . . .
C78 C 0.58366(12) 0.16665(18) 0.51498(13) 0.0601(10) Uani 1 1 d . . . . .
H78 H 0.599875 0.151528 0.536617 0.072 Uiso 1 1 calc R . . . .
C79 C 0.60732(11) 0.20168(18) 0.60440(13) 0.0574(10) Uani 1 1 d . . . . .
H79 H 0.594312 0.167362 0.607590 0.069 Uiso 1 1 calc R . . . .
C80 C 0.64498(12) 0.20854(19) 0.62569(13) 0.0599(9) Uani 1 1 d . U . . .
C81 C 0.66181(13) 0.1645(2) 0.64899(14) 0.0687(10) Uani 1 1 d . U . . .
H81 H 0.649550 0.129737 0.652890 0.082 Uiso 1 1 calc R . . . .
C82 C 0.69767(14) 0.1725(2) 0.66689(16) 0.0778(12) Uani 1 1 d . U . . .
H82 H 0.710315 0.142790 0.683033 0.093 Uiso 1 1 calc R . . . .
C83 C 0.71417(14) 0.2232(2) 0.66089(16) 0.0772(12) Uani 1 1 d . U . . .
H83 H 0.738497 0.229086 0.672809 0.093 Uiso 1 1 calc R . . . .
C84 C 0.69540(12) 0.2665(2) 0.63728(14) 0.0682(10) Uani 1 1 d . U . . .
H84 H 0.707161 0.301815 0.633286 0.082 Uiso 1 1 calc R . . . .
C85 C 0.12327(12) 0.4648(2) 0.59281(16) 0.0698(12) Uani 1 1 d . . . . .
H85 H 0.120168 0.465544 0.617533 0.084 Uiso 1 1 calc R . . . .
C86 C 0.10102(14) 0.4982(2) 0.56543(18) 0.0760(14) Uani 1 1 d . . . . .
H86 H 0.082824 0.521264 0.571439 0.091 Uiso 1 1 calc R . . . .
C87 C 0.10512(13) 0.4983(2) 0.52965(16) 0.0698(13) Uani 1 1 d . . . . .
H87 H 0.089965 0.521175 0.510620 0.084 Uiso 1 1 calc R . . . .
C88 C 0.13217(12) 0.46383(18) 0.52187(14) 0.0623(11) Uani 1 1 d . . . . .
H88 H 0.135903 0.463031 0.497411 0.075 Uiso 1 1 calc R . . . .
C89 C 0.15336(11) 0.43101(18) 0.55032(14) 0.0598(11) Uani 1 1 d . . . . .
C90 C 0.18126(11) 0.39191(17) 0.54361(13) 0.0564(10) Uani 1 1 d . . . . .
H90 H 0.185050 0.388513 0.519248 0.068 Uiso 1 1 calc R . . . .
C91 C 0.22622(10) 0.31790(17) 0.56531(12) 0.0531(9) Uani 1 1 d . . . . .
H91 H 0.246930 0.320051 0.587609 0.064 Uiso 1 1 calc R . . . .
C92 C 0.21056(10) 0.25632(17) 0.56514(12) 0.0527(9) Uani 1 1 d . . . . .
C93 C 0.17583(10) 0.24397(18) 0.54516(12) 0.0522(9) Uani 1 1 d . . . . .
H93 H 0.161165 0.275030 0.532591 0.063 Uiso 1 1 calc R . . . .
C94 C 0.16265(11) 0.18693(18) 0.54356(13) 0.0562(10) Uani 1 1 d . . . . .
H94 H 0.139027 0.178970 0.529933 0.067 Uiso 1 1 calc R . . . .
C95 C 0.18379(11) 0.14164(18) 0.56174(14) 0.0603(11) Uani 1 1 d . . . . .
H95 H 0.174718 0.102489 0.560651 0.072 Uiso 1 1 calc R . . . .
C96 C 0.21838(11) 0.15322(18) 0.58165(13) 0.0599(11) Uani 1 1 d . . . . .
H96 H 0.232931 0.121937 0.594093 0.072 Uiso 1 1 calc R . . . .
C97 C 0.23162(11) 0.21009(18) 0.58337(13) 0.0587(10) Uani 1 1 d . . . . .
H97 H 0.255255 0.217769 0.597076 0.070 Uiso 1 1 calc R . . . .
C98 C 0.24055(11) 0.32571(18) 0.53125(13) 0.0569(10) Uani 1 1 d . . . . .
H98A H 0.255185 0.291124 0.528252 0.068 Uiso 1 1 calc R . . . .
H98B H 0.220825 0.329266 0.508514 0.068 Uiso 1 1 calc R . . . .
C99 C 0.27846(12) 0.3868(2) 0.50656(15) 0.0669(12) Uani 1 1 d . . . . .
H99A H 0.261330 0.402659 0.484206 0.080 Uiso 1 1 calc R . . . .
H99B H 0.287830 0.348807 0.499761 0.080 Uiso 1 1 calc R . . . .
C100 C 0.30789(12) 0.42962(19) 0.51993(14) 0.0607(10) Uani 1 1 d . . . . .
C101 C 0.30571(12) 0.4888(2) 0.50877(14) 0.0633(11) Uani 1 1 d . . . . .
H101 H 0.284961 0.502562 0.491418 0.076 Uiso 1 1 calc R . . . .
C102 C 0.33321(11) 0.5277(2) 0.52253(14) 0.0622(11) Uani 1 1 d . . . . .
H102 H 0.331321 0.567660 0.514233 0.075 Uiso 1 1 calc R . . . .
C103 C 0.36375(11) 0.50888(18) 0.54853(13) 0.0569(10) Uani 1 1 d . . . . .
C104 C 0.36608(12) 0.44990(19) 0.55994(14) 0.0621(11) Uani 1 1 d . . . . .
H104 H 0.386598 0.436199 0.577659 0.075 Uiso 1 1 calc R . . . .
C105 C 0.33875(12) 0.41164(19) 0.54558(14) 0.0646(11) Uani 1 1 d . . . . .
H105 H 0.340954 0.371473 0.553412 0.078 Uiso 1 1 calc R . . . .
C106 C 0.43164(11) 0.52135(19) 0.59449(13) 0.0575(10) Uani 1 1 d . . . . .
C107 C 0.43776(13) 0.5272(2) 0.63268(15) 0.0728(13) Uani 1 1 d . . . . .
H107 H 0.422335 0.550625 0.642998 0.087 Uiso 1 1 calc R . . . .
C108 C 0.46613(14) 0.4991(3) 0.65592(15) 0.0777(14) Uani 1 1 d . . . . .
H108 H 0.470104 0.503573 0.682230 0.093 Uiso 1 1 calc R . . . .
C109 C 0.48911(12) 0.46422(19) 0.64178(13) 0.0587(10) Uani 1 1 d . . . . .
C110 C 0.48220(11) 0.4573(2) 0.60349(12) 0.0578(10) Uani 1 1 d . . . . .
H110 H 0.497017 0.432459 0.593204 0.069 Uiso 1 1 calc R . . . .
C111 C 0.45389(11) 0.48613(19) 0.57983(13) 0.0574(10) Uani 1 1 d . . . . .
H111 H 0.449778 0.481679 0.553497 0.069 Uiso 1 1 calc R . . . .
C112 C 0.52023(13) 0.4359(2) 0.66856(14) 0.0685(12) Uani 1 1 d . . . . .
H11A H 0.535476 0.466987 0.683237 0.082 Uiso 1 1 calc R . . . .
H11B H 0.511688 0.410252 0.686225 0.082 Uiso 1 1 calc R . . . .
C113 C 0.56436(12) 0.3644(2) 0.67445(12) 0.0616(11) Uani 1 1 d . . . . .
H11C H 0.551229 0.339186 0.688306 0.074 Uiso 1 1 calc R . . . .
H11D H 0.581343 0.388929 0.692810 0.074 Uiso 1 1 calc R . . . .
C114 C 0.58418(12) 0.32601(19) 0.65299(12) 0.0584(10) Uani 1 1 d . . . . .
H114 H 0.566161 0.304414 0.633426 0.070 Uiso 1 1 calc R . . . .
C115 C 0.60503(13) 0.2797(2) 0.68006(12) 0.0615(11) Uani 1 1 d . . . . .
C116 C 0.58803(14) 0.2289(2) 0.68602(14) 0.0703(12) Uani 1 1 d . . . . .
H116 H 0.564303 0.222073 0.672299 0.084 Uiso 1 1 calc R . . . .
C117 C 0.60548(17) 0.1869(2) 0.71230(15) 0.0811(15) Uani 1 1 d . . . . .
H117 H 0.593309 0.152442 0.717010 0.097 Uiso 1 1 calc R . . . .
C118 C 0.64017(17) 0.1959(3) 0.73114(15) 0.0849(16) Uani 1 1 d . . . . .
H118 H 0.652300 0.167055 0.748394 0.102 Uiso 1 1 calc R . . . .
C119 C 0.65757(15) 0.2473(2) 0.72491(14) 0.0775(14) Uani 1 1 d . . . . .
H119 H 0.681562 0.253386 0.738019 0.093 Uiso 1 1 calc R . . . .
C120 C 0.64023(13) 0.2897(2) 0.69977(13) 0.0684(12) Uani 1 1 d . . . . .
H120 H 0.652034 0.325019 0.695957 0.082 Uiso 1 1 calc R . . . .
C121 C 0.62069(12) 0.40814(19) 0.64466(12) 0.0593(10) Uani 1 1 d . . . . .
H121 H 0.613012 0.428974 0.663562 0.071 Uiso 1 1 calc R . . . .
C122 C 0.64731(11) 0.43417(19) 0.62751(13) 0.0584(10) Uani 1 1 d . . . . .
C123 C 0.66230(13) 0.4895(2) 0.63864(13) 0.0652(12) Uani 1 1 d . . . . .
H123 H 0.654593 0.512362 0.656727 0.078 Uiso 1 1 calc R . . . .
C124 C 0.68830(13) 0.5102(2) 0.62296(14) 0.0699(13) Uani 1 1 d . . . . .
H124 H 0.699535 0.547023 0.630752 0.084 Uiso 1 1 calc R . . . .
C125 C 0.69800(13) 0.4772(2) 0.59581(15) 0.0702(13) Uani 1 1 d . . . . .
H125 H 0.715570 0.491466 0.584224 0.084 Uiso 1 1 calc R . . . .
C126 C 0.68190(11) 0.4229(2) 0.58552(14) 0.0616(11) Uani 1 1 d . . . . .
H126 H 0.688666 0.400254 0.566774 0.074 Uiso 1 1 calc R . . . .
N1B N 0.02408(14) 0.1406(2) 0.92617(15) 0.0885(14) Uani 1 1 d . . . . .
N1C N 0.19131(15) 0.4198(3) 0.45473(18) 0.0994(16) Uani 1 1 d . . . . .
N1A N 0.22036(15) 0.1089(3) 0.80620(18) 0.1084(16) Uani 1 1 d . U . . .
C2C C 0.18961(15) 0.4329(2) 0.4251(2) 0.0831(16) Uani 1 1 d . . . . .
C2A C 0.20597(18) 0.1304(4) 0.7799(2) 0.1072(16) Uani 1 1 d . U . . .
C2B C 0.01201(17) 0.1473(3) 0.89589(19) 0.0878(16) Uani 1 1 d . . . . .
C2D C 0.2025(3) 0.8368(4) 0.4187(4) 0.117(2) Uani 0.75 1 d . U P . .
C3D C 0.2332(2) 0.8249(4) 0.4430(3) 0.109(2) Uani 0.75 1 d . U P . .
H3DA H 0.251789 0.850173 0.437724 0.163 Uiso 0.75 1 calc GR . P . .
H3DB H 0.239329 0.783284 0.440782 0.163 Uiso 0.75 1 calc GR . P . .
H3DC H 0.231048 0.832647 0.468507 0.163 Uiso 0.75 1 calc GR . P . .
C3C C 0.1880(3) 0.4490(4) 0.3868(2) 0.129(3) Uani 1 1 d . . . . .
H3CA H 0.163138 0.453014 0.372853 0.193 Uiso 1 1 calc GR . . . .
H3CB H 0.199384 0.418239 0.375215 0.193 Uiso 1 1 calc GR . . . .
H3CC H 0.200224 0.486770 0.386327 0.193 Uiso 1 1 calc GR . . . .
N1D N 0.1742(2) 0.8484(4) 0.3993(3) 0.128(2) Uani 0.75 1 d . U P . .
C3B C -0.0031(3) 0.1587(6) 0.8568(2) 0.173(5) Uani 1 1 d . . . . .
H3BA H 0.015491 0.155931 0.843233 0.260 Uiso 1 1 calc GR . . . .
H3BB H -0.013356 0.198502 0.853780 0.260 Uiso 1 1 calc GR . . . .
H3BC H -0.021570 0.129461 0.846871 0.260 Uiso 1 1 calc GR . . . .
C3A C 0.1905(2) 0.1645(5) 0.7475(3) 0.134(2) Uani 1 1 d . U . . .
H3AA H 0.189697 0.140824 0.725028 0.202 Uiso 1 1 calc GR . . . .
H3AB H 0.204794 0.200047 0.747084 0.202 Uiso 1 1 calc GR . . . .
H3AC H 0.166422 0.176004 0.748025 0.202 Uiso 1 1 calc GR . . . .
N1E N 0.1144(4) 0.5214(7) 0.4313(4) 0.129(4) Uiso 0.5 1 d . . P E 1
C2E C 0.1277(3) 0.5596(6) 0.4149(4) 0.087(3) Uiso 0.5 1 d . . P E 1
C3E C 0.1337(5) 0.6018(8) 0.4000(5) 0.120(5) Uiso 0.5 1 d . . P E 1
H3EA H 0.155501 0.620084 0.414841 0.179 Uiso 0.5 1 calc GR . P E 1
H3EB H 0.114002 0.629687 0.397315 0.179 Uiso 0.5 1 calc GR . P E 1
H3EC H 0.136731 0.591410 0.375205 0.179 Uiso 0.5 1 calc GR . P E 1
N1F N 0.1094(5) 0.1585(9) 0.8209(6) 0.165(6) Uiso 0.5 1 d D . P . .
C2F C 0.1002(8) 0.1779(14) 0.8481(8) 0.203(11) Uiso 0.5 1 d D . P . .
C3F C 0.0870(9) 0.2343(15) 0.8654(9) 0.228(13) Uiso 0.5 1 d . . P . .
H3FA H 0.083130 0.224416 0.889917 0.342 Uiso 0.5 1 calc R . P . .
H3FB H 0.104804 0.265615 0.868213 0.342 Uiso 0.5 1 calc R . P . .
H3FC H 0.064664 0.248027 0.848796 0.342 Uiso 0.5 1 calc R . P . .
C3G C 0.0179(5) 0.4066(8) 0.5168(5) 0.116(5) Uiso 0.5 1 d . . P . .
H3GA H 0.006538 0.367656 0.514463 0.175 Uiso 0.5 1 calc GR . P . .
H3GB H 0.014480 0.426544 0.539228 0.175 Uiso 0.5 1 calc GR . P . .
H3GC H 0.043287 0.401858 0.518847 0.175 Uiso 0.5 1 calc GR . P . .
C2G C 0.0039(10) 0.4380(15) 0.4877(10) 0.199(11) Uiso 0.5 1 d . . P . .
N1G N -0.0236(6) 0.4509(9) 0.4710(6) 0.163(6) Uiso 0.5 1 d . . P . .
N1H N 0.0405(4) 0.4681(7) 0.3725(5) 0.134(5) Uiso 0.5 1 d . . P F 2
C2H C 0.0452(6) 0.4873(10) 0.4063(6) 0.143(6) Uiso 0.5 1 d . . P F 2
C3H C 0.0784(5) 0.5130(8) 0.4191(5) 0.120(5) Uiso 0.5 1 d . . P F 2
H3HA H 0.089796 0.516356 0.398358 0.181 Uiso 0.5 1 calc GR . P F 2
H3HB H 0.092941 0.488367 0.438884 0.181 Uiso 0.5 1 calc GR . P F 2
H3HC H 0.075731 0.552502 0.429042 0.181 Uiso 0.5 1 calc GR . P F 2
O1A O 0.5526(5) 0.0086(9) 0.6798(5) 0.099(5) Uiso 0.25 1 d . . P G 1
O1B O 0.5880(3) 0.0694(6) 0.6419(4) 0.121(3) Uiso 0.5 1 d . . P H 1
O1C O 0.5374(14) -0.139(2) 0.6326(14) 0.18(2) Uiso 0.25 1 d . . P I 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn2 N3 2.170(3) . ?
Zn2 N4 2.151(4) . ?
Zn2 N7 2.210(3) . ?
Zn2 N8 2.151(3) . ?
Zn2 N11 2.192(4) . ?
Zn2 N12 2.159(4) . ?
Zn1 N1 2.133(4) . ?
Zn1 N2 2.196(4) . ?
Zn1 N5 2.127(4) . ?
Zn1 N6 2.179(4) . ?
Zn1 N9 2.159(4) . ?
Zn1 N10 2.157(4) . ?
C1 H1 0.9500 . ?
C1 N1 1.348(6) . ?
C1 C2 1.386(7) . ?
Cl10 O13 1.430(4) . ?
Cl10 O12 1.415(5) . ?
Cl10 O14 1.404(5) . ?
Cl10 O11 1.438(5) . ?
Cl20 O21 1.406(5) . ?
Cl20 O22 1.435(6) . ?
Cl20 O23 1.403(5) . ?
Cl20 O24 1.457(5) . ?
Cl20 O21A 1.352(14) . ?
Cl20 O22A 1.493(15) . ?
Cl20 O23A 1.442(14) . ?
Cl20 O24A 1.374(15) . ?
Cl30 O31 1.380(6) . ?
Cl30 O32 1.595(8) . ?
Cl30 O33 1.445(6) . ?
Cl30 O34 1.361(7) . ?
Cl30 O31A 1.414(13) . ?
Cl30 O32A 1.396(14) . ?
Cl30 O33A 1.428(13) . ?
Cl30 O34A 1.395(14) . ?
Cl40 O41 1.353(11) . ?
Cl40 O42 1.423(10) . ?
Cl40 O44 1.421(10) . ?
Cl40 O43 1.429(7) . ?
Cl4A O41A 1.503(10) . ?
Cl4A O42A 1.377(9) . ?
Cl4A O43A 1.365(9) . ?
Cl4A O44A 1.402(4) . ?
N1 C5 1.339(6) . ?
O1 C14 1.410(6) . ?
O1 C15 1.421(6) . ?
S1 C19 1.755(6) . ?
S1 C22 1.771(5) . ?
C2 H2 0.9500 . ?
C2 C3 1.384(8) . ?
N2 C6 1.274(6) . ?
N2 C7 1.477(5) . ?
O2 C28 1.443(4) . ?
O2 C29 1.406(5) . ?
S2 C61 1.775(5) . ?
S2 C64 1.764(6) . ?
C3 H3 0.9500 . ?
C3 C4 1.365(7) . ?
N3 C30 1.479(5) . ?
N3 C37 1.268(5) . ?
O3 C56 1.425(5) . ?
O3 C57 1.421(5) . ?
S3 C103 1.765(4) . ?
S3 C106 1.775(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.388(6) . ?
N4 C38 1.357(5) . ?
N4 C42 1.345(5) . ?
O4 C70 1.431(6) . ?
O4 C71 1.413(6) . ?
C5 C6 1.478(6) . ?
N5 C43 1.310(7) . ?
N5 C47 1.370(6) . ?
O5 C98 1.422(5) . ?
O5 C99 1.436(6) . ?
C6 H6 0.9500 . ?
N6 C48 1.275(6) . ?
N6 C49 1.475(6) . ?
O6 C112 1.413(6) . ?
O6 C113 1.424(5) . ?
C7 H7 1.0000 . ?
C7 C8 1.528(7) . ?
C7 C14 1.522(7) . ?
N7 C72 1.486(5) . ?
N7 C79 1.271(5) . ?
C8 C9 1.396(7) . ?
C8 C13 1.380(8) . ?
N8 C80 1.352(6) . ?
N8 C84 1.339(5) . ?
C9 H9 0.9500 . ?
C9 C10 1.376(9) . ?
N9 C85 1.342(6) . ?
N9 C89 1.350(6) . ?
C10 H10 0.9500 . ?
C10 C0AA 1.384(9) . ?
N10 C90 1.284(5) . ?
N10 C91 1.472(5) . ?
C0AA H0AA 0.9500 . ?
C0AA C12 1.375(8) . ?
N11 C114 1.474(6) . ?
N11 C121 1.278(6) . ?
C12 H12 0.9500 . ?
C12 C13 1.378(8) . ?
N12 C122 1.343(6) . ?
N12 C126 1.333(6) . ?
C13 H13 0.9500 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.482(8) . ?
C16 C17 1.398(7) . ?
C16 C21 1.405(7) . ?
C17 H17 0.9500 . ?
C17 C1AA 1.370(7) . ?
C1AA H1AA 0.9500 . ?
C1AA C19 1.395(6) . ?
C19 C20 1.385(7) . ?
C20 H20 0.9500 . ?
C20 C21 1.368(8) . ?
C21 H21 0.9500 . ?
C22 C23 1.396(6) . ?
C22 C27 1.380(7) . ?
C23 H23 0.9500 . ?
C23 C24 1.375(7) . ?
C24 H24 0.9500 . ?
C24 C25 1.388(7) . ?
C25 C26 1.378(6) . ?
C25 C28 1.496(6) . ?
C26 H26 0.9500 . ?
C26 C27 1.382(7) . ?
C27 H27 0.9500 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.526(5) . ?
C30 H30 1.0000 . ?
C30 C31 1.520(5) . ?
C31 C32 1.382(6) . ?
C31 C36 1.393(6) . ?
C32 H32 0.9500 . ?
C32 C33 1.394(6) . ?
C33 H33 0.9500 . ?
C33 C34 1.375(6) . ?
C34 H34 0.9500 . ?
C34 C35 1.386(7) . ?
C35 H35 0.9500 . ?
C35 C36 1.391(6) . ?
C36 H36 0.9500 . ?
C37 H37 0.9500 . ?
C37 C38 1.479(6) . ?
C38 C39 1.376(6) . ?
C39 H39 0.9500 . ?
C39 C40 1.384(6) . ?
C40 H40 0.9500 . ?
C40 C41 1.381(7) . ?
C41 H41 0.9500 . ?
C41 C42 1.373(7) . ?
C42 H42 0.9500 . ?
C43 H43 0.9500 . ?
C43 C44 1.377(8) . ?
C44 H44 0.9500 . ?
C44 C45 1.388(8) . ?
C45 H45 0.9500 . ?
C45 C46 1.380(9) . ?
C46 H46 0.9500 . ?
C46 C47 1.371(7) . ?
C47 C48 1.480(7) . ?
C48 H48 0.9500 . ?
C49 H49 1.0000 . ?
C49 C50 1.532(6) . ?
C49 C56 1.519(6) . ?
C50 C51 1.386(7) . ?
C50 C55 1.386(6) . ?
C51 H51 0.9500 . ?
C51 C52 1.381(7) . ?
C52 H52 0.9500 . ?
C52 C53 1.393(8) . ?
C53 H53 0.9500 . ?
C53 C54 1.369(8) . ?
C54 H54 0.9500 . ?
C54 C55 1.385(7) . ?
C55 H55 0.9500 . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C57 C58 1.503(7) . ?
C58 C59 1.380(7) . ?
C58 C63 1.379(7) . ?
C59 H59 0.9500 . ?
C59 C60 1.372(8) . ?
C60 H60 0.9500 . ?
C60 C61 1.371(8) . ?
C61 C62 1.383(7) . ?
C62 H62 0.9500 . ?
C62 C63 1.366(7) . ?
C63 H63 0.9500 . ?
C64 C65 1.395(8) . ?
C64 C69 1.386(8) . ?
C65 H65 0.9500 . ?
C65 C66 1.387(7) . ?
C66 H66 0.9500 . ?
C66 C67 1.390(7) . ?
C67 C68 1.393(7) . ?
C67 C70 1.496(7) . ?
C68 H68 0.9500 . ?
C68 C69 1.388(8) . ?
C69 H69 0.9500 . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C71 C72 1.515(6) . ?
C72 H72 1.0000 . ?
C72 C73 1.521(6) . ?
C73 C74 1.407(6) . ?
C73 C78 1.383(6) . ?
C74 C75 1.385(7) . ?
C75 C76 1.388(7) . ?
C76 H76 0.9500 . ?
C76 C77 1.387(7) . ?
C77 H77 0.9500 . ?
C77 C78 1.373(7) . ?
C78 H78 0.9500 . ?
C79 H79 0.9500 . ?
C79 C80 1.490(6) . ?
C80 C81 1.370(6) . ?
C81 H81 0.9500 . ?
C81 C82 1.401(7) . ?
C82 H82 0.9500 . ?
C82 C83 1.359(8) . ?
C83 H83 0.9500 . ?
C83 C84 1.390(7) . ?
C84 H84 0.9500 . ?
C85 H85 0.9500 . ?
C85 C86 1.381(8) . ?
C86 H86 0.9500 . ?
C86 C87 1.369(8) . ?
C87 H87 0.9500 . ?
C87 C88 1.398(7) . ?
C88 H88 0.9500 . ?
C88 C89 1.379(6) . ?
C89 C90 1.470(6) . ?
C90 H90 0.9500 . ?
C91 H91 1.0000 . ?
C91 C92 1.519(5) . ?
C91 C98 1.508(6) . ?
C92 C93 1.399(5) . ?
C92 C97 1.394(6) . ?
C93 H93 0.9500 . ?
C93 C94 1.383(6) . ?
C94 H94 0.9500 . ?
C94 C95 1.379(6) . ?
C95 H95 0.9500 . ?
C95 C96 1.390(6) . ?
C96 H96 0.9500 . ?
C96 C97 1.381(6) . ?
C97 H97 0.9500 . ?
C98 H98A 0.9900 . ?
C98 H98B 0.9900 . ?
C99 H99A 0.9900 . ?
C99 H99B 0.9900 . ?
C99 C100 1.487(6) . ?
C100 C101 1.396(6) . ?
C100 C105 1.393(6) . ?
C101 H101 0.9500 . ?
C101 C102 1.382(6) . ?
C102 H102 0.9500 . ?
C102 C103 1.396(6) . ?
C103 C104 1.394(6) . ?
C104 H104 0.9500 . ?
C104 C105 1.372(6) . ?
C105 H105 0.9500 . ?
C106 C107 1.376(7) . ?
C106 C111 1.383(6) . ?
C107 H107 0.9500 . ?
C107 C108 1.374(7) . ?
C108 H108 0.9500 . ?
C108 C109 1.389(7) . ?
C109 C110 1.380(6) . ?
C109 C112 1.503(6) . ?
C110 H110 0.9500 . ?
C110 C111 1.387(6) . ?
C111 H111 0.9500 . ?
C112 H11A 0.9900 . ?
C112 H11B 0.9900 . ?
C113 H11C 0.9900 . ?
C113 H11D 0.9900 . ?
C113 C114 1.512(7) . ?
C114 H114 1.0000 . ?
C114 C115 1.533(6) . ?
C115 C116 1.369(7) . ?
C115 C120 1.402(7) . ?
C116 H116 0.9500 . ?
C116 C117 1.406(7) . ?
C117 H117 0.9500 . ?
C117 C118 1.373(8) . ?
C118 H118 0.9500 . ?
C118 C119 1.394(9) . ?
C119 H119 0.9500 . ?
C119 C120 1.386(7) . ?
C120 H120 0.9500 . ?
C121 H121 0.9500 . ?
C121 C122 1.467(7) . ?
C122 C123 1.399(6) . ?
C123 H123 0.9500 . ?
C123 C124 1.369(7) . ?
C124 H124 0.9500 . ?
C124 C125 1.376(8) . ?
C125 H125 0.9500 . ?
C125 C126 1.387(6) . ?
C126 H126 0.9500 . ?
N1B C2B 1.110(7) . ?
N1C C2C 1.120(8) . ?
N1A C2A 1.106(8) . ?
C2C C3C 1.446(11) . ?
C2A C3A 1.423(10) . ?
C2B C3B 1.438(11) . ?
C2D C3D 1.333(14) . ?
C2D N1D 1.183(12) . ?
C3D H3DA 0.9800 . ?
C3D H3DB 0.9800 . ?
C3D H3DC 0.9800 . ?
C3C H3CA 0.9800 . ?
C3C H3CB 0.9800 . ?
C3C H3CC 0.9800 . ?
C3B H3BA 0.9800 . ?
C3B H3BB 0.9800 . ?
C3B H3BC 0.9800 . ?
C3A H3AA 0.9800 . ?
C3A H3AB 0.9800 . ?
C3A H3AC 0.9800 . ?
N1E C2E 1.243(18) . ?
C2E C3E 1.151(19) . ?
C3E H3EA 0.9800 . ?
C3E H3EB 0.9800 . ?
C3E H3EC 0.9800 . ?
N1F C2F 1.229(18) . ?
C2F C3F 1.57(4) . ?
C3F H3FA 0.9800 . ?
C3F H3FB 0.9800 . ?
C3F H3FC 0.9800 . ?
C3G H3GA 0.9800 . ?
C3G H3GB 0.9800 . ?
C3G H3GC 0.9800 . ?
C3G C2G 1.29(3) . ?
C2G N1G 1.13(3) . ?
N1H C2H 1.29(2) . ?
C2H C3H 1.39(3) . ?
C3H H3HA 0.9800 . ?
C3H H3HB 0.9800 . ?
C3H H3HC 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N3 Zn2 N7 91.60(12) . . ?
N3 Zn2 N11 96.13(13) . . ?
N4 Zn2 N3 76.94(13) . . ?
N4 Zn2 N7 91.99(13) . . ?
N4 Zn2 N8 94.48(14) . . ?
N4 Zn2 N11 171.53(13) . . ?
N4 Zn2 N12 98.48(14) . . ?
N8 Zn2 N3 165.52(13) . . ?
N8 Zn2 N7 76.90(13) . . ?
N8 Zn2 N11 93.28(14) . . ?
N8 Zn2 N12 99.39(13) . . ?
N11 Zn2 N7 93.08(13) . . ?
N12 Zn2 N3 93.45(12) . . ?
N12 Zn2 N7 169.17(15) . . ?
N12 Zn2 N11 76.87(14) . . ?
N1 Zn1 N2 77.09(14) . . ?
N1 Zn1 N6 168.46(14) . . ?
N1 Zn1 N9 98.79(14) . . ?
N1 Zn1 N10 93.90(13) . . ?
N5 Zn1 N1 96.97(15) . . ?
N5 Zn1 N2 93.61(15) . . ?
N5 Zn1 N6 77.76(15) . . ?
N5 Zn1 N9 94.90(15) . . ?
N5 Zn1 N10 167.44(14) . . ?
N6 Zn1 N2 92.87(13) . . ?
N9 Zn1 N2 170.95(14) . . ?
N9 Zn1 N6 91.93(13) . . ?
N10 Zn1 N2 94.92(14) . . ?
N10 Zn1 N6 92.61(14) . . ?
N10 Zn1 N9 77.19(14) . . ?
N1 C1 H1 119.1 . . ?
N1 C1 C2 121.7(5) . . ?
C2 C1 H1 119.1 . . ?
O13 Cl10 O11 108.2(3) . . ?
O12 Cl10 O13 110.6(3) . . ?
O12 Cl10 O11 106.7(4) . . ?
O14 Cl10 O13 110.4(3) . . ?
O14 Cl10 O12 108.9(3) . . ?
O14 Cl10 O11 112.1(4) . . ?
O21 Cl20 O22 106.4(4) . . ?
O21 Cl20 O24 108.0(4) . . ?
O22 Cl20 O24 109.8(4) . . ?
O23 Cl20 O21 110.5(3) . . ?
O23 Cl20 O22 112.0(4) . . ?
O23 Cl20 O24 110.1(3) . . ?
O21A Cl20 O22A 105.8(13) . . ?
O21A Cl20 O23A 113.3(14) . . ?
O21A Cl20 O24A 117.5(14) . . ?
O23A Cl20 O22A 94.9(13) . . ?
O24A Cl20 O22A 104.6(14) . . ?
O24A Cl20 O23A 116.9(14) . . ?
O31 Cl30 O32 95.9(4) . . ?
O31 Cl30 O33 112.0(4) . . ?
O33 Cl30 O32 98.5(4) . . ?
O34 Cl30 O31 138.1(5) . . ?
O34 Cl30 O32 89.0(5) . . ?
O34 Cl30 O33 108.3(4) . . ?
O31A Cl30 O33A 97.5(11) . . ?
O32A Cl30 O31A 116.5(11) . . ?
O32A Cl30 O33A 105.1(11) . . ?
O34A Cl30 O31A 121.1(12) . . ?
O34A Cl30 O32A 106.7(12) . . ?
O34A Cl30 O33A 108.1(12) . . ?
O41 Cl40 O42 100.5(8) . . ?
O41 Cl40 O44 109.6(7) . . ?
O41 Cl40 O43 112.2(6) . . ?
O42 Cl40 O43 111.6(6) . . ?
O44 Cl40 O42 108.4(7) . . ?
O44 Cl40 O43 113.7(6) . . ?
O42A Cl4A O41A 110.0(7) . . ?
O42A Cl4A O44A 110.1(7) . . ?
O43A Cl4A O41A 100.9(7) . . ?
O43A Cl4A O42A 115.0(7) . . ?
O43A Cl4A O44A 118.1(7) . . ?
O44A Cl4A O41A 101.1(7) . . ?
C1 N1 Zn1 127.7(3) . . ?
C5 N1 Zn1 113.9(3) . . ?
C5 N1 C1 118.3(4) . . ?
C14 O1 C15 110.2(4) . . ?
C19 S1 C22 103.4(2) . . ?
C1 C2 H2 120.4 . . ?
C3 C2 C1 119.2(5) . . ?
C3 C2 H2 120.4 . . ?
C6 N2 Zn1 112.6(3) . . ?
C6 N2 C7 120.8(4) . . ?
C7 N2 Zn1 126.5(3) . . ?
C29 O2 C28 111.5(3) . . ?
C64 S2 C61 104.1(2) . . ?
C2 C3 H3 120.4 . . ?
C4 C3 C2 119.2(5) . . ?
C4 C3 H3 120.4 . . ?
C30 N3 Zn2 125.2(3) . . ?
C37 N3 Zn2 113.3(3) . . ?
C37 N3 C30 121.4(3) . . ?
C57 O3 C56 111.6(3) . . ?
C103 S3 C106 103.4(2) . . ?
C3 C4 H4 120.5 . . ?
C3 C4 C5 118.9(5) . . ?
C5 C4 H4 120.5 . . ?
C38 N4 Zn2 112.3(3) . . ?
C42 N4 Zn2 129.0(3) . . ?
C42 N4 C38 117.8(4) . . ?
C71 O4 C70 111.3(3) . . ?
N1 C5 C4 122.6(4) . . ?
N1 C5 C6 116.4(4) . . ?
C4 C5 C6 120.9(4) . . ?
C43 N5 Zn1 128.3(3) . . ?
C43 N5 C47 118.8(4) . . ?
C47 N5 Zn1 112.6(3) . . ?
C98 O5 C99 111.7(3) . . ?
N2 C6 C5 119.3(4) . . ?
N2 C6 H6 120.4 . . ?
C5 C6 H6 120.4 . . ?
C48 N6 Zn1 113.5(3) . . ?
C48 N6 C49 120.9(4) . . ?
C49 N6 Zn1 125.7(3) . . ?
C112 O6 C113 110.4(3) . . ?
N2 C7 H7 108.1 . . ?
N2 C7 C8 109.7(4) . . ?
N2 C7 C14 116.1(4) . . ?
C8 C7 H7 108.1 . . ?
C14 C7 H7 108.1 . . ?
C14 C7 C8 106.3(4) . . ?
C72 N7 Zn2 126.3(2) . . ?
C79 N7 Zn2 112.9(3) . . ?
C79 N7 C72 120.7(4) . . ?
C9 C8 C7 118.8(5) . . ?
C13 C8 C7 121.3(4) . . ?
C13 C8 C9 119.6(5) . . ?
C80 N8 Zn2 113.5(3) . . ?
C84 N8 Zn2 127.9(3) . . ?
C84 N8 C80 118.4(4) . . ?
C8 C9 H9 120.1 . . ?
C10 C9 C8 119.9(6) . . ?
C10 C9 H9 120.1 . . ?
C85 N9 Zn1 128.6(3) . . ?
C85 N9 C89 118.2(4) . . ?
C89 N9 Zn1 112.4(3) . . ?
C9 C10 H10 119.9 . . ?
C9 C10 C0AA 120.2(5) . . ?
C0AA C10 H10 119.9 . . ?
C90 N10 Zn1 113.3(3) . . ?
C90 N10 C91 121.8(4) . . ?
C91 N10 Zn1 124.9(3) . . ?
C10 C0AA H0AA 120.2 . . ?
C12 C0AA C10 119.7(6) . . ?
C12 C0AA H0AA 120.2 . . ?
C114 N11 Zn2 125.3(3) . . ?
C121 N11 Zn2 113.1(3) . . ?
C121 N11 C114 121.6(4) . . ?
C0AA C12 H12 119.6 . . ?
C0AA C12 C13 120.7(6) . . ?
C13 C12 H12 119.6 . . ?
C122 N12 Zn2 113.0(3) . . ?
C126 N12 Zn2 127.5(3) . . ?
C126 N12 C122 119.2(4) . . ?
C8 C13 H13 120.1 . . ?
C12 C13 C8 119.9(5) . . ?
C12 C13 H13 120.1 . . ?
O1 C14 C7 111.5(4) . . ?
O1 C14 H14A 109.3 . . ?
O1 C14 H14B 109.3 . . ?
C7 C14 H14A 109.3 . . ?
C7 C14 H14B 109.3 . . ?
H14A C14 H14B 108.0 . . ?
O1 C15 H15A 109.2 . . ?
O1 C15 H15B 109.2 . . ?
O1 C15 C16 112.1(4) . . ?
H15A C15 H15B 107.9 . . ?
C16 C15 H15A 109.2 . . ?
C16 C15 H15B 109.2 . . ?
C17 C16 C15 123.4(4) . . ?
C17 C16 C21 117.6(5) . . ?
C21 C16 C15 119.0(4) . . ?
C16 C17 H17 119.5 . . ?
C1AA C17 C16 121.1(4) . . ?
C1AA C17 H17 119.5 . . ?
C17 C1AA H1AA 119.9 . . ?
C17 C1AA C19 120.3(5) . . ?
C19 C1AA H1AA 119.9 . . ?
C1AA C19 S1 121.0(4) . . ?
C20 C19 S1 119.4(4) . . ?
C20 C19 C1AA 119.6(5) . . ?
C19 C20 H20 120.0 . . ?
C21 C20 C19 119.9(5) . . ?
C21 C20 H20 120.0 . . ?
C16 C21 H21 119.2 . . ?
C20 C21 C16 121.6(5) . . ?
C20 C21 H21 119.2 . . ?
C23 C22 S1 123.3(4) . . ?
C27 C22 S1 117.6(3) . . ?
C27 C22 C23 119.2(4) . . ?
C22 C23 H23 120.1 . . ?
C24 C23 C22 119.7(5) . . ?
C24 C23 H23 120.1 . . ?
C23 C24 H24 119.4 . . ?
C23 C24 C25 121.2(4) . . ?
C25 C24 H24 119.4 . . ?
C24 C25 C28 119.2(4) . . ?
C26 C25 C24 118.5(4) . . ?
C26 C25 C28 122.2(5) . . ?
C25 C26 H26 119.5 . . ?
C25 C26 C27 120.9(5) . . ?
C27 C26 H26 119.5 . . ?
C22 C27 C26 120.4(4) . . ?
C22 C27 H27 119.8 . . ?
C26 C27 H27 119.8 . . ?
O2 C28 C25 106.7(3) . . ?
O2 C28 H28A 110.4 . . ?
O2 C28 H28B 110.4 . . ?
C25 C28 H28A 110.4 . . ?
C25 C28 H28B 110.4 . . ?
H28A C28 H28B 108.6 . . ?
O2 C29 H29A 110.1 . . ?
O2 C29 H29B 110.1 . . ?
O2 C29 C30 108.1(3) . . ?
H29A C29 H29B 108.4 . . ?
C30 C29 H29A 110.1 . . ?
C30 C29 H29B 110.1 . . ?
N3 C30 C29 116.3(3) . . ?
N3 C30 H30 107.4 . . ?
N3 C30 C31 109.8(3) . . ?
C29 C30 H30 107.4 . . ?
C31 C30 C29 108.1(3) . . ?
C31 C30 H30 107.4 . . ?
C32 C31 C30 121.0(4) . . ?
C32 C31 C36 118.8(4) . . ?
C36 C31 C30 119.9(4) . . ?
C31 C32 H32 119.6 . . ?
C31 C32 C33 120.8(4) . . ?
C33 C32 H32 119.6 . . ?
C32 C33 H33 120.0 . . ?
C34 C33 C32 119.9(4) . . ?
C34 C33 H33 120.0 . . ?
C33 C34 H34 119.9 . . ?
C33 C34 C35 120.2(4) . . ?
C35 C34 H34 119.9 . . ?
C34 C35 H35 120.2 . . ?
C34 C35 C36 119.6(4) . . ?
C36 C35 H35 120.2 . . ?
C31 C36 H36 119.7 . . ?
C35 C36 C31 120.7(4) . . ?
C35 C36 H36 119.7 . . ?
N3 C37 H37 120.4 . . ?
N3 C37 C38 119.2(4) . . ?
C38 C37 H37 120.4 . . ?
N4 C38 C37 115.6(4) . . ?
N4 C38 C39 122.1(4) . . ?
C39 C38 C37 122.3(4) . . ?
C38 C39 H39 120.4 . . ?
C38 C39 C40 119.3(4) . . ?
C40 C39 H39 120.4 . . ?
C39 C40 H40 120.6 . . ?
C41 C40 C39 118.9(5) . . ?
C41 C40 H40 120.6 . . ?
C40 C41 H41 120.5 . . ?
C42 C41 C40 119.0(4) . . ?
C42 C41 H41 120.5 . . ?
N4 C42 C41 122.9(4) . . ?
N4 C42 H42 118.6 . . ?
C41 C42 H42 118.6 . . ?
N5 C43 H43 118.5 . . ?
N5 C43 C44 123.1(5) . . ?
C44 C43 H43 118.5 . . ?
C43 C44 H44 120.9 . . ?
C43 C44 C45 118.1(6) . . ?
C45 C44 H44 120.9 . . ?
C44 C45 H45 120.2 . . ?
C46 C45 C44 119.6(6) . . ?
C46 C45 H45 120.2 . . ?
C45 C46 H46 120.7 . . ?
C47 C46 C45 118.6(5) . . ?
C47 C46 H46 120.7 . . ?
N5 C47 C46 121.6(5) . . ?
N5 C47 C48 116.7(4) . . ?
C46 C47 C48 121.6(4) . . ?
N6 C48 C47 118.3(4) . . ?
N6 C48 H48 120.8 . . ?
C47 C48 H48 120.8 . . ?
N6 C49 H49 107.4 . . ?
N6 C49 C50 109.2(4) . . ?
N6 C49 C56 117.3(4) . . ?
C50 C49 H49 107.4 . . ?
C56 C49 H49 107.4 . . ?
C56 C49 C50 107.7(3) . . ?
C51 C50 C49 118.4(4) . . ?
C51 C50 C55 119.1(4) . . ?
C55 C50 C49 122.4(4) . . ?
C50 C51 H51 119.5 . . ?
C52 C51 C50 120.9(5) . . ?
C52 C51 H51 119.5 . . ?
C51 C52 H52 120.2 . . ?
C51 C52 C53 119.5(5) . . ?
C53 C52 H52 120.2 . . ?
C52 C53 H53 120.2 . . ?
C54 C53 C52 119.7(5) . . ?
C54 C53 H53 120.2 . . ?
C53 C54 H54 119.5 . . ?
C53 C54 C55 120.9(5) . . ?
C55 C54 H54 119.5 . . ?
C50 C55 H55 120.1 . . ?
C54 C55 C50 119.9(5) . . ?
C54 C55 H55 120.1 . . ?
O3 C56 C49 108.1(3) . . ?
O3 C56 H56A 110.1 . . ?
O3 C56 H56B 110.1 . . ?
C49 C56 H56A 110.1 . . ?
C49 C56 H56B 110.1 . . ?
H56A C56 H56B 108.4 . . ?
O3 C57 H57A 109.9 . . ?
O3 C57 H57B 109.9 . . ?
O3 C57 C58 109.1(4) . . ?
H57A C57 H57B 108.3 . . ?
C58 C57 H57A 109.9 . . ?
C58 C57 H57B 109.9 . . ?
C59 C58 C57 120.4(4) . . ?
C63 C58 C57 121.2(4) . . ?
C63 C58 C59 118.4(5) . . ?
C58 C59 H59 119.6 . . ?
C60 C59 C58 120.7(5) . . ?
C60 C59 H59 119.6 . . ?
C59 C60 H60 119.5 . . ?
C61 C60 C59 120.9(5) . . ?
C61 C60 H60 119.5 . . ?
C60 C61 S2 118.7(4) . . ?
C60 C61 C62 118.3(5) . . ?
C62 C61 S2 122.7(4) . . ?
C61 C62 H62 119.5 . . ?
C63 C62 C61 121.0(5) . . ?
C63 C62 H62 119.5 . . ?
C58 C63 H63 119.7 . . ?
C62 C63 C58 120.7(5) . . ?
C62 C63 H63 119.7 . . ?
C65 C64 S2 122.9(4) . . ?
C69 C64 S2 117.5(4) . . ?
C69 C64 C65 119.5(5) . . ?
C64 C65 H65 120.1 . . ?
C66 C65 C64 119.8(5) . . ?
C66 C65 H65 120.1 . . ?
C65 C66 H66 119.5 . . ?
C65 C66 C67 121.0(5) . . ?
C67 C66 H66 119.5 . . ?
C66 C67 C68 118.9(5) . . ?
C66 C67 C70 120.4(4) . . ?
C68 C67 C70 120.6(5) . . ?
C67 C68 H68 119.8 . . ?
C69 C68 C67 120.4(5) . . ?
C69 C68 H68 119.8 . . ?
C64 C69 C68 120.4(5) . . ?
C64 C69 H69 119.8 . . ?
C68 C69 H69 119.8 . . ?
O4 C70 C67 109.2(4) . . ?
O4 C70 H70A 109.8 . . ?
O4 C70 H70B 109.8 . . ?
C67 C70 H70A 109.8 . . ?
C67 C70 H70B 109.8 . . ?
H70A C70 H70B 108.3 . . ?
O4 C71 H71A 109.7 . . ?
O4 C71 H71B 109.7 . . ?
O4 C71 C72 109.6(3) . . ?
H71A C71 H71B 108.2 . . ?
C72 C71 H71A 109.7 . . ?
C72 C71 H71B 109.7 . . ?
N7 C72 C71 116.2(4) . . ?
N7 C72 H72 107.2 . . ?
N7 C72 C73 110.1(3) . . ?
C71 C72 H72 107.2 . . ?
C71 C72 C73 108.5(3) . . ?
C73 C72 H72 107.2 . . ?
C74 C73 C72 118.1(4) . . ?
C78 C73 C72 123.0(4) . . ?
C78 C73 C74 118.9(4) . . ?
C75 C74 C73 119.9(4) . . ?
C74 C75 C76 120.4(4) . . ?
C75 C76 H76 120.3 . . ?
C77 C76 C75 119.5(5) . . ?
C77 C76 H76 120.3 . . ?
C76 C77 H77 119.8 . . ?
C78 C77 C76 120.4(4) . . ?
C78 C77 H77 119.8 . . ?
C73 C78 H78 119.5 . . ?
C77 C78 C73 121.0(4) . . ?
C77 C78 H78 119.5 . . ?
N7 C79 H79 120.4 . . ?
N7 C79 C80 119.2(4) . . ?
C80 C79 H79 120.4 . . ?
N8 C80 C79 116.3(4) . . ?
N8 C80 C81 123.1(4) . . ?
C81 C80 C79 120.7(4) . . ?
C80 C81 H81 121.0 . . ?
C80 C81 C82 117.9(5) . . ?
C82 C81 H81 121.0 . . ?
C81 C82 H82 120.4 . . ?
C83 C82 C81 119.3(5) . . ?
C83 C82 H82 120.4 . . ?
C82 C83 H83 120.0 . . ?
C82 C83 C84 119.9(5) . . ?
C84 C83 H83 120.0 . . ?
N8 C84 C83 121.4(5) . . ?
N8 C84 H84 119.3 . . ?
C83 C84 H84 119.3 . . ?
N9 C85 H85 119.0 . . ?
N9 C85 C86 121.9(5) . . ?
C86 C85 H85 119.0 . . ?
C85 C86 H86 119.9 . . ?
C87 C86 C85 120.2(5) . . ?
C87 C86 H86 119.9 . . ?
C86 C87 H87 120.9 . . ?
C86 C87 C88 118.2(5) . . ?
C88 C87 H87 120.9 . . ?
C87 C88 H88 120.6 . . ?
C89 C88 C87 118.9(5) . . ?
C89 C88 H88 120.6 . . ?
N9 C89 C88 122.5(4) . . ?
N9 C89 C90 115.9(4) . . ?
C88 C89 C90 121.5(5) . . ?
N10 C90 C89 119.4(4) . . ?
N10 C90 H90 120.3 . . ?
C89 C90 H90 120.3 . . ?
N10 C91 H91 106.8 . . ?
N10 C91 C92 109.8(3) . . ?
N10 C91 C98 116.5(4) . . ?
C92 C91 H91 106.8 . . ?
C98 C91 H91 106.8 . . ?
C98 C91 C92 109.6(3) . . ?
C93 C92 C91 121.3(4) . . ?
C97 C92 C91 119.8(3) . . ?
C97 C92 C93 118.8(4) . . ?
C92 C93 H93 119.7 . . ?
C94 C93 C92 120.6(4) . . ?
C94 C93 H93 119.7 . . ?
C93 C94 H94 120.0 . . ?
C95 C94 C93 120.0(4) . . ?
C95 C94 H94 120.0 . . ?
C94 C95 H95 120.0 . . ?
C94 C95 C96 120.1(4) . . ?
C96 C95 H95 120.0 . . ?
C95 C96 H96 119.9 . . ?
C97 C96 C95 120.1(4) . . ?
C97 C96 H96 119.9 . . ?
C92 C97 H97 119.8 . . ?
C96 C97 C92 120.5(4) . . ?
C96 C97 H97 119.8 . . ?
O5 C98 C91 107.7(3) . . ?
O5 C98 H98A 110.2 . . ?
O5 C98 H98B 110.2 . . ?
C91 C98 H98A 110.2 . . ?
C91 C98 H98B 110.2 . . ?
H98A C98 H98B 108.5 . . ?
O5 C99 H99A 110.2 . . ?
O5 C99 H99B 110.2 . . ?
O5 C99 C100 107.5(4) . . ?
H99A C99 H99B 108.5 . . ?
C100 C99 H99A 110.2 . . ?
C100 C99 H99B 110.2 . . ?
C101 C100 C99 122.7(4) . . ?
C105 C100 C99 120.0(4) . . ?
C105 C100 C101 117.3(4) . . ?
C100 C101 H101 119.4 . . ?
C102 C101 C100 121.1(4) . . ?
C102 C101 H101 119.4 . . ?
C101 C102 H102 119.7 . . ?
C101 C102 C103 120.6(4) . . ?
C103 C102 H102 119.7 . . ?
C102 C103 S3 116.9(3) . . ?
C104 C103 S3 124.5(3) . . ?
C104 C103 C102 118.6(4) . . ?
C103 C104 H104 120.0 . . ?
C105 C104 C103 120.0(4) . . ?
C105 C104 H104 120.0 . . ?
C100 C105 H105 118.8 . . ?
C104 C105 C100 122.3(4) . . ?
C104 C105 H105 118.8 . . ?
C107 C106 S3 119.1(4) . . ?
C107 C106 C111 119.4(4) . . ?
C111 C106 S3 121.4(4) . . ?
C106 C107 H107 119.9 . . ?
C108 C107 C106 120.1(5) . . ?
C108 C107 H107 119.9 . . ?
C107 C108 H108 119.3 . . ?
C107 C108 C109 121.5(5) . . ?
C109 C108 H108 119.3 . . ?
C108 C109 C112 119.0(4) . . ?
C110 C109 C108 118.0(4) . . ?
C110 C109 C112 123.0(4) . . ?
C109 C110 H110 119.6 . . ?
C109 C110 C111 120.8(4) . . ?
C111 C110 H110 119.6 . . ?
C106 C111 C110 120.1(4) . . ?
C106 C111 H111 119.9 . . ?
C110 C111 H111 119.9 . . ?
O6 C112 C109 110.9(4) . . ?
O6 C112 H11A 109.5 . . ?
O6 C112 H11B 109.5 . . ?
C109 C112 H11A 109.5 . . ?
C109 C112 H11B 109.5 . . ?
H11A C112 H11B 108.0 . . ?
O6 C113 H11C 109.7 . . ?
O6 C113 H11D 109.7 . . ?
O6 C113 C114 109.7(4) . . ?
H11C C113 H11D 108.2 . . ?
C114 C113 H11C 109.7 . . ?
C114 C113 H11D 109.7 . . ?
N11 C114 C113 116.1(4) . . ?
N11 C114 H114 107.4 . . ?
N11 C114 C115 110.1(4) . . ?
C113 C114 H114 107.4 . . ?
C113 C114 C115 108.0(4) . . ?
C115 C114 H114 107.4 . . ?
C116 C115 C114 118.5(4) . . ?
C116 C115 C120 120.1(4) . . ?
C120 C115 C114 121.3(4) . . ?
C115 C116 H116 119.8 . . ?
C115 C116 C117 120.4(5) . . ?
C117 C116 H116 119.8 . . ?
C116 C117 H117 120.1 . . ?
C118 C117 C116 119.7(6) . . ?
C118 C117 H117 120.1 . . ?
C117 C118 H118 120.1 . . ?
C117 C118 C119 119.9(5) . . ?
C119 C118 H118 120.1 . . ?
C118 C119 H119 119.6 . . ?
C120 C119 C118 120.7(5) . . ?
C120 C119 H119 119.6 . . ?
C115 C120 H120 120.4 . . ?
C119 C120 C115 119.1(5) . . ?
C119 C120 H120 120.4 . . ?
N11 C121 H121 120.3 . . ?
N11 C121 C122 119.4(4) . . ?
C122 C121 H121 120.3 . . ?
N12 C122 C121 117.0(4) . . ?
N12 C122 C123 121.6(5) . . ?
C123 C122 C121 121.4(4) . . ?
C122 C123 H123 120.6 . . ?
C124 C123 C122 118.7(5) . . ?
C124 C123 H123 120.6 . . ?
C123 C124 H124 120.3 . . ?
C123 C124 C125 119.3(4) . . ?
C125 C124 H124 120.3 . . ?
C124 C125 H125 120.3 . . ?
C124 C125 C126 119.4(5) . . ?
C126 C125 H125 120.3 . . ?
N12 C126 C125 121.6(5) . . ?
N12 C126 H126 119.2 . . ?
C125 C126 H126 119.2 . . ?
N1C C2C C3C 178.9(9) . . ?
N1A C2A C3A 172.5(10) . . ?
N1B C2B C3B 177.3(10) . . ?
N1D C2D C3D 175.1(15) . . ?
C2D C3D H3DA 109.5 . . ?
C2D C3D H3DB 109.5 . . ?
C2D C3D H3DC 109.5 . . ?
H3DA C3D H3DB 109.5 . . ?
H3DA C3D H3DC 109.5 . . ?
H3DB C3D H3DC 109.5 . . ?
C2C C3C H3CA 109.5 . . ?
C2C C3C H3CB 109.5 . . ?
C2C C3C H3CC 109.5 . . ?
H3CA C3C H3CB 109.5 . . ?
H3CA C3C H3CC 109.5 . . ?
H3CB C3C H3CC 109.5 . . ?
C2B C3B H3BA 109.5 . . ?
C2B C3B H3BB 109.5 . . ?
C2B C3B H3BC 109.5 . . ?
H3BA C3B H3BB 109.5 . . ?
H3BA C3B H3BC 109.5 . . ?
H3BB C3B H3BC 109.5 . . ?
C2A C3A H3AA 109.5 . . ?
C2A C3A H3AB 109.5 . . ?
C2A C3A H3AC 109.5 . . ?
H3AA C3A H3AB 109.5 . . ?
H3AA C3A H3AC 109.5 . . ?
H3AB C3A H3AC 109.5 . . ?
C3E C2E N1E 165.3(17) . . ?
C2E C3E H3EA 109.5 . . ?
C2E C3E H3EB 109.5 . . ?
C2E C3E H3EC 109.5 . . ?
H3EA C3E H3EB 109.5 . . ?
H3EA C3E H3EC 109.5 . . ?
H3EB C3E H3EC 109.5 . . ?
N1F C2F C3F 145(3) . . ?
C2F C3F H3FA 109.5 . . ?
C2F C3F H3FB 109.5 . . ?
C2F C3F H3FC 109.5 . . ?
H3FA C3F H3FB 109.5 . . ?
H3FA C3F H3FC 109.5 . . ?
H3FB C3F H3FC 109.5 . . ?
H3GA C3G H3GB 109.5 . . ?
H3GA C3G H3GC 109.5 . . ?
H3GB C3G H3GC 109.5 . . ?
C2G C3G H3GA 109.5 . . ?
C2G C3G H3GB 109.5 . . ?
C2G C3G H3GC 109.5 . . ?
N1G C2G C3G 138(3) . . ?
N1H C2H C3H 111.5(19) . . ?
C2H C3H H3HA 109.5 . . ?
C2H C3H H3HB 109.5 . . ?
C2H C3H H3HC 109.5 . . ?
H3HA C3H H3HB 109.5 . . ?
H3HA C3H H3HC 109.5 . . ?
H3HB C3H H3HC 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Zn2 N3 C30 C29 -155.0(3) . . . . ?
Zn2 N3 C30 C31 81.8(4) . . . . ?
Zn2 N3 C37 C38 -10.2(4) . . . . ?
Zn2 N4 C38 C37 13.3(4) . . . . ?
Zn2 N4 C38 C39 -168.4(3) . . . . ?
Zn2 N4 C42 C41 168.0(3) . . . . ?
Zn2 N7 C72 C71 -149.2(3) . . . . ?
Zn2 N7 C72 C73 87.1(4) . . . . ?
Zn2 N7 C79 C80 -9.0(5) . . . . ?
Zn2 N8 C80 C79 6.9(5) . . . . ?
Zn2 N8 C80 C81 -174.1(4) . . . . ?
Zn2 N8 C84 C83 174.5(4) . . . . ?
Zn2 N11 C114 C113 -157.7(3) . . . . ?
Zn2 N11 C114 C115 79.3(4) . . . . ?
Zn2 N11 C121 C122 -5.8(4) . . . . ?
Zn2 N12 C122 C121 7.0(4) . . . . ?
Zn2 N12 C122 C123 -174.4(3) . . . . ?
Zn2 N12 C126 C125 174.4(3) . . . . ?
Zn1 N1 C5 C4 -177.5(4) . . . . ?
Zn1 N1 C5 C6 5.6(5) . . . . ?
Zn1 N2 C6 C5 -7.2(6) . . . . ?
Zn1 N2 C7 C8 80.8(5) . . . . ?
Zn1 N2 C7 C14 -158.6(3) . . . . ?
Zn1 N5 C43 C44 174.2(5) . . . . ?
Zn1 N5 C47 C46 -173.2(4) . . . . ?
Zn1 N5 C47 C48 7.3(5) . . . . ?
Zn1 N6 C48 C47 -8.6(5) . . . . ?
Zn1 N6 C49 C50 86.7(4) . . . . ?
Zn1 N6 C49 C56 -150.5(3) . . . . ?
Zn1 N9 C85 C86 169.5(4) . . . . ?
Zn1 N9 C89 C88 -170.7(3) . . . . ?
Zn1 N9 C89 C90 11.4(4) . . . . ?
Zn1 N10 C90 C89 -8.0(4) . . . . ?
Zn1 N10 C91 C92 81.5(4) . . . . ?
Zn1 N10 C91 C98 -153.1(3) . . . . ?
C1 N1 C5 C4 -0.2(7) . . . . ?
C1 N1 C5 C6 -177.1(4) . . . . ?
C1 C2 C3 C4 0.5(8) . . . . ?
N1 C1 C2 C3 -2.1(8) . . . . ?
N1 C5 C6 N2 1.3(7) . . . . ?
O1 C15 C16 C17 -5.9(7) . . . . ?
O1 C15 C16 C21 174.8(4) . . . . ?
S1 C19 C20 C21 -176.2(4) . . . . ?
S1 C22 C23 C24 178.1(3) . . . . ?
S1 C22 C27 C26 -177.2(3) . . . . ?
C2 C1 N1 Zn1 178.8(4) . . . . ?
C2 C1 N1 C5 1.9(7) . . . . ?
C2 C3 C4 C5 1.1(8) . . . . ?
N2 C7 C8 C9 -143.3(5) . . . . ?
N2 C7 C8 C13 42.6(6) . . . . ?
N2 C7 C14 O1 66.7(5) . . . . ?
O2 C29 C30 N3 67.5(5) . . . . ?
O2 C29 C30 C31 -168.4(3) . . . . ?
S2 C61 C62 C63 175.7(4) . . . . ?
S2 C64 C65 C66 177.7(4) . . . . ?
S2 C64 C69 C68 -177.0(5) . . . . ?
C3 C4 C5 N1 -1.3(8) . . . . ?
C3 C4 C5 C6 175.5(5) . . . . ?
N3 C30 C31 C32 49.4(5) . . . . ?
N3 C30 C31 C36 -137.1(4) . . . . ?
N3 C37 C38 N4 -2.2(5) . . . . ?
N3 C37 C38 C39 179.6(4) . . . . ?
O3 C57 C58 C59 -133.8(5) . . . . ?
O3 C57 C58 C63 47.9(6) . . . . ?
S3 C103 C104 C105 179.5(4) . . . . ?
S3 C106 C107 C108 -175.3(4) . . . . ?
S3 C106 C111 C110 176.0(3) . . . . ?
C4 C5 C6 N2 -175.7(5) . . . . ?
N4 C38 C39 C40 -1.6(6) . . . . ?
O4 C71 C72 N7 63.8(5) . . . . ?
O4 C71 C72 C73 -171.6(3) . . . . ?
N5 C43 C44 C45 -2.6(11) . . . . ?
N5 C47 C48 N6 1.0(7) . . . . ?
O5 C99 C100 C101 -103.8(5) . . . . ?
O5 C99 C100 C105 74.1(6) . . . . ?
C6 N2 C7 C8 -96.2(5) . . . . ?
C6 N2 C7 C14 24.4(7) . . . . ?
N6 C49 C50 C51 -140.8(4) . . . . ?
N6 C49 C50 C55 43.5(5) . . . . ?
N6 C49 C56 O3 63.4(5) . . . . ?
O6 C113 C114 N11 65.3(5) . . . . ?
O6 C113 C114 C115 -170.6(4) . . . . ?
C7 N2 C6 C5 170.2(4) . . . . ?
C7 C8 C9 C10 -175.0(5) . . . . ?
C7 C8 C13 C12 174.7(5) . . . . ?
N7 C72 C73 C74 -139.6(4) . . . . ?
N7 C72 C73 C78 43.9(5) . . . . ?
N7 C79 C80 N8 1.6(6) . . . . ?
N7 C79 C80 C81 -177.4(5) . . . . ?
C8 C7 C14 O1 -170.9(4) . . . . ?
C8 C9 C10 C0AA 0.0(10) . . . . ?
N8 C80 C81 C82 -1.8(8) . . . . ?
C9 C8 C13 C12 0.7(9) . . . . ?
C9 C10 C0AA C12 1.0(11) . . . . ?
N9 C85 C86 C87 -0.6(8) . . . . ?
N9 C89 C90 N10 -2.4(5) . . . . ?
C10 C0AA C12 C13 -1.1(11) . . . . ?
N10 C91 C92 C93 44.8(6) . . . . ?
N10 C91 C92 C97 -138.9(4) . . . . ?
N10 C91 C98 O5 66.9(4) . . . . ?
C0AA C12 C13 C8 0.3(10) . . . . ?
N11 C114 C115 C116 -147.9(4) . . . . ?
N11 C114 C115 C120 35.0(6) . . . . ?
N11 C121 C122 N12 -0.8(5) . . . . ?
N11 C121 C122 C123 -179.3(4) . . . . ?
N12 C122 C123 C124 -1.7(6) . . . . ?
C13 C8 C9 C10 -0.8(9) . . . . ?
C14 O1 C15 C16 -164.5(4) . . . . ?
C14 C7 C8 C9 90.4(5) . . . . ?
C14 C7 C8 C13 -83.7(6) . . . . ?
C15 O1 C14 C7 -179.6(4) . . . . ?
C15 C16 C17 C1AA -178.1(4) . . . . ?
C15 C16 C21 C20 179.1(5) . . . . ?
C16 C17 C1AA C19 -0.9(7) . . . . ?
C17 C16 C21 C20 -0.2(8) . . . . ?
C17 C1AA C19 S1 177.1(3) . . . . ?
C17 C1AA C19 C20 -0.5(7) . . . . ?
C1AA C19 C20 C21 1.5(7) . . . . ?
C19 S1 C22 C23 12.9(4) . . . . ?
C19 S1 C22 C27 -167.8(3) . . . . ?
C19 C20 C21 C16 -1.1(8) . . . . ?
C21 C16 C17 C1AA 1.2(7) . . . . ?
C22 S1 C19 C1AA 71.0(4) . . . . ?
C22 S1 C19 C20 -111.3(4) . . . . ?
C22 C23 C24 C25 -0.6(7) . . . . ?
C23 C22 C27 C26 2.1(6) . . . . ?
C23 C24 C25 C26 1.4(7) . . . . ?
C23 C24 C25 C28 -176.0(4) . . . . ?
C24 C25 C26 C27 -0.4(6) . . . . ?
C24 C25 C28 O2 69.2(5) . . . . ?
C25 C26 C27 C22 -1.3(7) . . . . ?
C26 C25 C28 O2 -108.1(5) . . . . ?
C27 C22 C23 C24 -1.2(7) . . . . ?
C28 O2 C29 C30 175.9(4) . . . . ?
C28 C25 C26 C27 176.9(4) . . . . ?
C29 O2 C28 C25 -163.0(4) . . . . ?
C29 C30 C31 C32 -78.5(4) . . . . ?
C29 C30 C31 C36 95.0(4) . . . . ?
C30 N3 C37 C38 172.5(3) . . . . ?
C30 C31 C32 C33 173.8(3) . . . . ?
C30 C31 C36 C35 -173.9(3) . . . . ?
C31 C32 C33 C34 -0.1(6) . . . . ?
C32 C31 C36 C35 -0.3(6) . . . . ?
C32 C33 C34 C35 -0.1(6) . . . . ?
C33 C34 C35 C36 0.1(6) . . . . ?
C34 C35 C36 C31 0.1(6) . . . . ?
C36 C31 C32 C33 0.2(6) . . . . ?
C37 N3 C30 C29 22.1(5) . . . . ?
C37 N3 C30 C31 -101.2(4) . . . . ?
C37 C38 C39 C40 176.5(4) . . . . ?
C38 N4 C42 C41 -0.7(6) . . . . ?
C38 C39 C40 C41 -0.3(6) . . . . ?
C39 C40 C41 C42 1.6(6) . . . . ?
C40 C41 C42 N4 -1.2(7) . . . . ?
C42 N4 C38 C37 -176.2(3) . . . . ?
C42 N4 C38 C39 2.1(6) . . . . ?
C43 N5 C47 C46 1.6(8) . . . . ?
C43 N5 C47 C48 -178.0(5) . . . . ?
C43 C44 C45 C46 3.0(12) . . . . ?
C44 C45 C46 C47 -1.2(11) . . . . ?
C45 C46 C47 N5 -1.1(9) . . . . ?
C45 C46 C47 C48 178.4(6) . . . . ?
C46 C47 C48 N6 -178.6(5) . . . . ?
C47 N5 C43 C44 0.4(9) . . . . ?
C48 N6 C49 C50 -94.2(5) . . . . ?
C48 N6 C49 C56 28.6(6) . . . . ?
C49 N6 C48 C47 172.2(4) . . . . ?
C49 C50 C51 C52 -175.6(4) . . . . ?
C49 C50 C55 C54 175.8(4) . . . . ?
C50 C49 C56 O3 -173.0(4) . . . . ?
C50 C51 C52 C53 -0.1(7) . . . . ?
C51 C50 C55 C54 0.1(6) . . . . ?
C51 C52 C53 C54 -0.4(7) . . . . ?
C52 C53 C54 C55 0.7(7) . . . . ?
C53 C54 C55 C50 -0.6(7) . . . . ?
C55 C50 C51 C52 0.2(6) . . . . ?
C56 O3 C57 C58 -170.5(4) . . . . ?
C56 C49 C50 C51 90.8(5) . . . . ?
C56 C49 C50 C55 -84.9(5) . . . . ?
C57 O3 C56 C49 173.3(4) . . . . ?
C57 C58 C59 C60 -177.2(5) . . . . ?
C57 C58 C63 C62 178.5(5) . . . . ?
C58 C59 C60 C61 -1.3(9) . . . . ?
C59 C58 C63 C62 0.2(8) . . . . ?
C59 C60 C61 S2 -174.6(5) . . . . ?
C59 C60 C61 C62 0.1(9) . . . . ?
C60 C61 C62 C63 1.2(8) . . . . ?
C61 S2 C64 C65 35.4(5) . . . . ?
C61 S2 C64 C69 -147.4(5) . . . . ?
C61 C62 C63 C58 -1.4(8) . . . . ?
C63 C58 C59 C60 1.1(8) . . . . ?
C64 S2 C61 C60 -141.1(5) . . . . ?
C64 S2 C61 C62 44.4(5) . . . . ?
C64 C65 C66 C67 -0.2(7) . . . . ?
C65 C64 C69 C68 0.3(9) . . . . ?
C65 C66 C67 C68 -1.1(7) . . . . ?
C65 C66 C67 C70 177.0(4) . . . . ?
C66 C67 C68 C69 1.9(8) . . . . ?
C66 C67 C70 O4 43.9(6) . . . . ?
C67 C68 C69 C64 -1.6(9) . . . . ?
C68 C67 C70 O4 -138.1(5) . . . . ?
C69 C64 C65 C66 0.5(8) . . . . ?
C70 O4 C71 C72 174.7(4) . . . . ?
C70 C67 C68 C69 -176.1(5) . . . . ?
C71 O4 C70 C67 -167.8(4) . . . . ?
C71 C72 C73 C74 92.3(4) . . . . ?
C71 C72 C73 C78 -84.3(5) . . . . ?
C72 N7 C79 C80 171.8(4) . . . . ?
C72 C73 C74 C75 -174.9(4) . . . . ?
C72 C73 C78 C77 175.1(4) . . . . ?
C73 C74 C75 C76 -1.0(7) . . . . ?
C74 C73 C78 C77 -1.4(6) . . . . ?
C74 C75 C76 C77 -0.3(7) . . . . ?
C75 C76 C77 C78 0.7(7) . . . . ?
C76 C77 C78 C73 0.1(7) . . . . ?
C78 C73 C74 C75 1.8(6) . . . . ?
C79 N7 C72 C71 29.9(6) . . . . ?
C79 N7 C72 C73 -93.8(5) . . . . ?
C79 C80 C81 C82 177.1(5) . . . . ?
C80 N8 C84 C83 -0.9(7) . . . . ?
C80 C81 C82 C83 0.7(8) . . . . ?
C81 C82 C83 C84 0.2(9) . . . . ?
C82 C83 C84 N8 -0.1(9) . . . . ?
C84 N8 C80 C79 -177.0(4) . . . . ?
C84 N8 C80 C81 1.9(7) . . . . ?
C85 N9 C89 C88 -0.1(6) . . . . ?
C85 N9 C89 C90 -178.0(4) . . . . ?
C85 C86 C87 C88 0.0(7) . . . . ?
C86 C87 C88 C89 0.5(7) . . . . ?
C87 C88 C89 N9 -0.4(6) . . . . ?
C87 C88 C89 C90 177.4(4) . . . . ?
C88 C89 C90 N10 179.6(4) . . . . ?
C89 N9 C85 C86 0.6(7) . . . . ?
C90 N10 C91 C92 -100.0(4) . . . . ?
C90 N10 C91 C98 25.3(5) . . . . ?
C91 N10 C90 C89 173.4(3) . . . . ?
C91 C92 C93 C94 176.3(4) . . . . ?
C91 C92 C97 C96 -176.3(4) . . . . ?
C92 C91 C98 O5 -167.7(3) . . . . ?
C92 C93 C94 C95 0.0(7) . . . . ?
C93 C92 C97 C96 0.1(7) . . . . ?
C93 C94 C95 C96 -0.1(7) . . . . ?
C94 C95 C96 C97 0.2(8) . . . . ?
C95 C96 C97 C92 -0.2(7) . . . . ?
C97 C92 C93 C94 0.0(7) . . . . ?
C98 O5 C99 C100 -162.1(4) . . . . ?
C98 C91 C92 C93 -84.4(5) . . . . ?
C98 C91 C92 C97 91.9(5) . . . . ?
C99 O5 C98 C91 175.7(4) . . . . ?
C99 C100 C101 C102 178.3(5) . . . . ?
C99 C100 C105 C104 -177.3(5) . . . . ?
C100 C101 C102 C103 -1.1(8) . . . . ?
C101 C100 C105 C104 0.6(8) . . . . ?
C101 C102 C103 S3 -178.6(4) . . . . ?
C101 C102 C103 C104 0.8(7) . . . . ?
C102 C103 C104 C105 0.2(7) . . . . ?
C103 S3 C106 C107 -105.8(4) . . . . ?
C103 S3 C106 C111 77.8(4) . . . . ?
C103 C104 C105 C100 -0.9(8) . . . . ?
C105 C100 C101 C102 0.4(7) . . . . ?
C106 S3 C103 C102 -176.4(4) . . . . ?
C106 S3 C103 C104 4.2(5) . . . . ?
C106 C107 C108 C109 -0.3(9) . . . . ?
C107 C106 C111 C110 -0.4(7) . . . . ?
C107 C108 C109 C110 -1.5(8) . . . . ?
C107 C108 C109 C112 178.4(5) . . . . ?
C108 C109 C110 C111 2.4(7) . . . . ?
C108 C109 C112 O6 179.3(5) . . . . ?
C109 C110 C111 C106 -1.5(7) . . . . ?
C110 C109 C112 O6 -0.8(7) . . . . ?
C111 C106 C107 C108 1.2(8) . . . . ?
C112 O6 C113 C114 177.1(4) . . . . ?
C112 C109 C110 C111 -177.6(4) . . . . ?
C113 O6 C112 C109 -166.5(4) . . . . ?
C113 C114 C115 C116 84.4(5) . . . . ?
C113 C114 C115 C120 -92.7(5) . . . . ?
C114 N11 C121 C122 173.0(3) . . . . ?
C114 C115 C116 C117 -176.1(5) . . . . ?
C114 C115 C120 C119 177.8(5) . . . . ?
C115 C116 C117 C118 -2.3(8) . . . . ?
C116 C115 C120 C119 0.8(7) . . . . ?
C116 C117 C118 C119 1.8(9) . . . . ?
C117 C118 C119 C120 -0.1(9) . . . . ?
C118 C119 C120 C115 -1.2(8) . . . . ?
C120 C115 C116 C117 1.0(8) . . . . ?
C121 N11 C114 C113 23.6(5) . . . . ?
C121 N11 C114 C115 -99.5(4) . . . . ?
C121 C122 C123 C124 176.8(4) . . . . ?
C122 N12 C126 C125 0.7(6) . . . . ?
C122 C123 C124 C125 2.4(6) . . . . ?
C123 C124 C125 C126 -1.6(7) . . . . ?
C124 C125 C126 N12 0.0(7) . . . . ?
C126 N12 C122 C121 -178.4(4) . . . . ?
C126 N12 C122 C123 0.2(6) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 -0.353 0.250 1062.0 258.7 ?
2 0.000 0.353 0.750 1062.0 258.3 ?
3 0.500 0.147 0.250 1062.0 258.7 ?
4 0.500 0.853 0.750 1062.0 258.3 ?

_olex2_submission_special_instructions 'No special instructions were received'
