#------------------------------------------------------------------------------
#$Date: 2019-11-17 12:14:02 +0200 (Sun, 17 Nov 2019) $
#$Revision: 229811 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/69/7046962.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7046962
loop_
_publ_author_name
'Sun, Cheng-Zhe'
'Cheng, Li-Ji'
'Qiao, Yupu'
'Zhang, Li-Yi'
'Chen, Zhong-Ning'
'Dai, Feng-Rong'
'Lin, Wei'
'Wang, Zhenqiang'
_publ_section_title
;
 Stimuli-responsive metal-organic supercontainers as synthetic proton
 receptors.
;
_journal_issue                   30
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10256
_journal_page_last               10263
_journal_paper_doi               10.1039/c8dt01900b
_journal_volume                  47
_journal_year                    2018
_chemical_formula_sum            'C360 H304 N8 O84 S16 Zn16'
_chemical_formula_weight         7644.97
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2018-01-31 deposited with the CCDC.
2018-07-09 downloaded from the CCDC.
;
_cell_angle_alpha                111.239(3)
_cell_angle_beta                 90.990(3)
_cell_angle_gamma                102.756(3)
_cell_formula_units_Z            1
_cell_length_a                   20.5268(13)
_cell_length_b                   25.0518(16)
_cell_length_c                   26.6569(17)
_cell_measurement_reflns_used    9179
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.36
_cell_measurement_theta_min      2.29
_cell_volume                     12389.9(14)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0384
_diffrn_reflns_av_unetI/netI     0.0255
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            248803
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         2.031
_exptl_absorpt_coefficient_mu    0.884
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellowish
_exptl_crystal_density_diffrn    1.025
_exptl_crystal_description       block
_exptl_crystal_F_000             3928
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.35
_refine_diff_density_max         1.075
_refine_diff_density_min         -0.778
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2379
_refine_ls_number_reflns         43590
_refine_ls_number_restraints     612
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0586
_refine_ls_R_factor_gt           0.0460
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0775P)²+18.1618P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1295
_refine_ls_wR_factor_ref         0.1457
_reflns_Friedel_coverage         0.000
_reflns_number_gt                35881
_reflns_number_total             43590
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8dt01900b2.cif
_cod_data_source_block           a_sq
_cod_depositor_comments
'Adding full bibliography for 7046961--7046962.cif.'
_cod_database_code               7046962
_shelx_shelxl_version_number     2016/6
_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. 
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.18314(2) 0.24340(2) 0.34847(2) 0.02831(8) Uani 1 1 d . . . . .
Zn2 Zn 0.16677(2) 0.34564(2) 0.31772(2) 0.02788(8) Uani 1 1 d . . . . .
Zn3 Zn 0.27666(2) 0.31838(2) 0.24640(2) 0.02682(8) Uani 1 1 d . . . . .
Zn4 Zn 0.29428(2) 0.21822(2) 0.27665(2) 0.02807(8) Uani 1 1 d . . . . .
Zn5 Zn 0.58803(2) 0.68726(2) 0.30682(2) 0.03146(9) Uani 1 1 d . . . . .
Zn6 Zn 0.72710(2) 0.68504(2) 0.34002(2) 0.03224(9) Uani 1 1 d . . . . .
Zn7 Zn 0.71128(2) 0.55999(2) 0.26165(2) 0.03010(9) Uani 1 1 d . . . . .
Zn8 Zn 0.56933(2) 0.55965(2) 0.23274(2) 0.02850(8) Uani 1 1 d . . . . .
S1 S 0.05333(4) 0.13996(3) 0.31426(3) 0.02819(16) Uani 1 1 d . . . . .
S2 S 0.02999(4) 0.32949(3) 0.25714(3) 0.02746(15) Uani 1 1 d . . . . .
S3 S 0.23771(4) 0.29041(3) 0.12387(3) 0.02879(16) Uani 1 1 d . . . . .
S4 S 0.25633(4) 0.09844(3) 0.17640(3) 0.02965(16) Uani 1 1 d . . . . .
S5 S 0.57434(4) 0.76982(3) 0.24629(3) 0.03273(17) Uani 1 1 d . . . . .
S6 S 0.83548(4) 0.78004(4) 0.31677(4) 0.0420(2) Uani 1 1 d . . . . .
S7 S 0.80446(4) 0.54657(4) 0.16967(3) 0.03494(18) Uani 1 1 d . . . . .
S8 S 0.53842(4) 0.53261(3) 0.10882(3) 0.02806(16) Uani 1 1 d . . . . .
O1 O 0.25228(11) 0.29565(9) 0.31450(8) 0.0307(5) Uani 1 1 d . . . . .
O2 O 0.10463(11) 0.17879(9) 0.35860(9) 0.0316(5) Uani 1 1 d . . . . .
O3 O 0.00398(12) 0.09716(10) 0.32622(10) 0.0389(5) Uani 1 1 d . . . . .
O4 O 0.10822(10) 0.26021(9) 0.30338(8) 0.0287(4) Uani 1 1 d . . . . .
O5 O 0.08067(11) 0.37052(9) 0.30121(8) 0.0300(5) Uani 1 1 d . . . . .
O6 O -0.02704(12) 0.35099(10) 0.24949(10) 0.0379(5) Uani 1 1 d . . . . .
O7 O 0.17672(10) 0.31947(9) 0.23530(8) 0.0283(4) Uani 1 1 d . . . . .
O8 O 0.28396(11) 0.33036(9) 0.17137(9) 0.0309(5) Uani 1 1 d . . . . .
O9 O 0.24730(12) 0.30343(10) 0.07601(9) 0.0391(5) Uani 1 1 d . . . . .
O10 O 0.25449(11) 0.22712(9) 0.20284(8) 0.0293(5) Uani 1 1 d . . . . .
O11 O 0.30499(10) 0.13633(9) 0.22325(9) 0.0318(5) Uani 1 1 d . . . . .
O12 O 0.26963(12) 0.04246(10) 0.14594(10) 0.0408(5) Uani 1 1 d . . . . .
O13 O 0.19533(10) 0.17409(9) 0.27790(8) 0.0285(4) Uani 1 1 d . . . . .
O14 O 0.63907(11) 0.61476(9) 0.30185(9) 0.0325(5) Uani 1 1 d . . . . .
O15 O 0.54642(11) 0.74759(9) 0.28695(9) 0.0346(5) Uani 1 1 d . . . . .
O16 O 0.54445(13) 0.81249(10) 0.23684(10) 0.0429(6) Uani 1 1 d . . . . .
O17 O 0.68331(11) 0.72541(9) 0.29152(9) 0.0333(5) Uani 1 1 d . . . . .
O18 O 0.81222(12) 0.75612(10) 0.35725(10) 0.0432(6) Uani 1 1 d . . . . .
O19 O 0.89559(14) 0.82681(12) 0.33406(13) 0.0618(8) Uani 1 1 d . . . . .
O20 O 0.76966(11) 0.64345(9) 0.27059(9) 0.0336(5) Uani 1 1 d . . . . .
O21 O 0.78310(11) 0.52635(10) 0.21300(9) 0.0354(5) Uani 1 1 d . . . . .
O22 O 0.85430(12) 0.52083(12) 0.13965(10) 0.0465(6) Uani 1 1 d . . . . .
O23 O 0.65822(10) 0.55623(9) 0.19151(8) 0.0313(5) Uani 1 1 d . . . . .
O24 O 0.51587(10) 0.51635(9) 0.15396(8) 0.0299(5) Uani 1 1 d . . . . .
O25 O 0.49580(11) 0.50127(10) 0.05884(9) 0.0361(5) Uani 1 1 d . . . . .
O26 O 0.56579(11) 0.63701(9) 0.22247(8) 0.0315(5) Uani 1 1 d . . . . .
O27 O 0.17215(12) 0.30365(10) 0.42045(9) 0.0370(5) Uani 1 1 d . . . . .
O28 O 0.15331(13) 0.37522(10) 0.39589(9) 0.0393(5) Uani 1 1 d . . . . .
O29 O 0.22670(12) 0.42683(10) 0.33644(10) 0.0429(6) Uani 1 1 d . . . . .
O30 O 0.30550(11) 0.40762(9) 0.28029(9) 0.0343(5) Uani 1 1 d . . . . .
O31 O 0.37680(11) 0.32612(10) 0.24720(9) 0.0349(5) Uani 1 1 d . . . . .
O32 O 0.39223(11) 0.25506(10) 0.27439(10) 0.0363(5) Uani 1 1 d . . . . .
O33 O 0.32799(11) 0.20193(10) 0.34001(9) 0.0369(5) Uani 1 1 d . . . . .
O34 O 0.24797(12) 0.22496(10) 0.39414(9) 0.0366(5) Uani 1 1 d . . . . .
O35 O 0.50165(12) 0.65084(10) 0.32721(10) 0.0410(6) Uani 1 1 d . . . . .
O36 O 0.48115(11) 0.55807(9) 0.26668(9) 0.0331(5) Uani 1 1 d . . . . .
O37 O 0.66114(11) 0.47770(10) 0.25223(11) 0.0426(6) Uani 1 1 d . . . . .
O38 O 0.55448(11) 0.47824(9) 0.23644(9) 0.0330(5) Uani 1 1 d . . . . .
O39 O 0.39899(13) 0.25355(11) 0.61484(9) 0.0421(6) Uani 1 1 d . . . . .
O40 O 0.30350(14) 0.26939(12) 0.58953(10) 0.0464(6) Uani 1 1 d . . . . .
O41 O 0.22963(13) 0.34960(11) 0.61457(9) 0.0432(6) Uani 1 1 d . . . . .
O42 O 0.24126(14) 0.44184(10) 0.67328(9) 0.0456(6) Uani 1 1 d . . . . .
N1 N 0.65193(18) 0.29004(17) 0.2811(2) 0.0922(18) Uani 1 1 d . . . . .
H1A H 0.694155 0.309443 0.284570 0.111 Uiso 1 1 calc R U . . .
N2 N 0.4550(3) 0.1101(3) 0.43827(17) 0.121(2) Uani 1 1 d . . . . .
H2A H 0.459890 0.092989 0.403826 0.145 Uiso 1 1 calc R U . . .
N3 N 0.29985(18) 0.64937(14) 0.43731(14) 0.0544(8) Uani 1 1 d . . . . .
H3A H 0.285557 0.641282 0.465292 0.065 Uiso 1 1 calc R U . . .
N4 N 0.1739(5) 0.5507(2) 0.56225(17) 0.163(4) Uani 1 1 d . . . . .
C1 C 0.04443(15) 0.23683(13) 0.28808(11) 0.0255(6) Uani 1 1 d . . . . .
C2 C 0.01072(15) 0.18171(13) 0.29105(12) 0.0278(6) Uani 1 1 d . . . . .
C3 C -0.05677(16) 0.15571(14) 0.27314(13) 0.0320(7) Uani 1 1 d . . . . .
H3 H -0.076121 0.118868 0.275849 0.038 Uiso 1 1 calc R U . . .
C4 C -0.09731(16) 0.18155(15) 0.25130(13) 0.0345(7) Uani 1 1 d . . . . .
C5 C -0.06682(16) 0.23570(14) 0.24940(13) 0.0315(7) Uani 1 1 d . . . . .
H5 H -0.092932 0.255323 0.235676 0.038 Uiso 1 1 calc R U . . .
C6 C 0.00132(15) 0.26261(13) 0.26704(12) 0.0278(6) Uani 1 1 d . . . . .
C7 C -0.17121(17) 0.15014(17) 0.23028(16) 0.0428(8) Uani 1 1 d . . . . .
C8 C -0.20875(19) 0.1432(2) 0.27704(19) 0.0609(12) Uani 1 1 d . . . . .
H8A H -0.255755 0.122411 0.263756 0.091 Uiso 1 1 calc R U . . .
H8AB H -0.206753 0.182307 0.304615 0.091 Uiso 1 1 calc R U . . .
H8AC H -0.187966 0.120502 0.292900 0.091 Uiso 1 1 calc R U . . .
C9 C -0.1756(2) 0.08874(19) 0.18726(18) 0.0586(11) Uani 1 1 d . . . . .
H9A H -0.222807 0.068437 0.174427 0.088 Uiso 1 1 calc R U . . .
H9AB H -0.155041 0.065798 0.203028 0.088 Uiso 1 1 calc R U . . .
H9AC H -0.151667 0.092700 0.156806 0.088 Uiso 1 1 calc R U . . .
C10 C -0.2038(2) 0.1837(2) 0.2039(2) 0.0677(13) Uani 1 1 d . . . . .
H10A H -0.177777 0.189425 0.175008 0.102 Uiso 1 1 calc R U . . .
H10B H -0.204793 0.222255 0.231135 0.102 Uiso 1 1 calc R U . . .
H10C H -0.249750 0.161139 0.188682 0.102 Uiso 1 1 calc R U . . .
C11 C 0.13564(15) 0.30815(12) 0.19301(12) 0.0261(6) Uani 1 1 d . . . . .
C12 C 0.06721(15) 0.31037(13) 0.19577(12) 0.0281(6) Uani 1 1 d . . . . .
C13 C 0.02296(17) 0.29654(15) 0.15015(13) 0.0356(7) Uani 1 1 d . . . . .
H13 H -0.022374 0.298428 0.154756 0.043 Uiso 1 1 calc R U . . .
C14 C 0.04252(18) 0.28018(16) 0.09844(13) 0.0389(8) Uani 1 1 d . . . . .
C15 C 0.10948(17) 0.27887(15) 0.09413(13) 0.0357(7) Uani 1 1 d . . . . .
H15 H 0.125095 0.268534 0.059349 0.043 Uiso 1 1 calc R U . . .
C16 C 0.15460(15) 0.29220(13) 0.13915(12) 0.0289(6) Uani 1 1 d . . . . .
C17 C -0.0051(2) 0.2676(2) 0.04849(15) 0.0564(11) Uani 1 1 d . . . . .
C18 C -0.0767(3) 0.2662(5) 0.0623(2) 0.147(4) Uani 1 1 d . . . . .
H18A H -0.079457 0.305805 0.086022 0.220 Uiso 1 1 calc R U . . .
H18B H -0.090047 0.238690 0.080782 0.220 Uiso 1 1 calc R U . . .
H18C H -0.106781 0.253135 0.028921 0.220 Uiso 1 1 calc R U . . .
C19 C -0.0014(2) 0.2123(2) 0.00476(17) 0.0682(13) Uani 1 1 d . . . . .
H19A H -0.033646 0.204257 -0.026167 0.102 Uiso 1 1 calc R U . . .
H19B H -0.012107 0.179767 0.017701 0.102 Uiso 1 1 calc R U . . .
H19C H 0.044111 0.216161 -0.006400 0.102 Uiso 1 1 calc R U . . .
C20 C 0.0178(4) 0.3203(3) 0.0299(2) 0.102(2) Uani 1 1 d . . . . .
H20A H 0.063452 0.321909 0.019300 0.153 Uiso 1 1 calc R U . . .
H20B H 0.017260 0.357260 0.059769 0.153 Uiso 1 1 calc R U . . .
H20C H -0.012846 0.315091 -0.001028 0.153 Uiso 1 1 calc R U . . .
C21 C 0.25098(14) 0.19561(13) 0.15162(12) 0.0279(6) Uani 1 1 d . . . . .
C22 C 0.24439(15) 0.21763(13) 0.10979(13) 0.0296(6) Uani 1 1 d . . . . .
C23 C 0.24205(16) 0.18305(14) 0.05496(13) 0.0329(7) Uani 1 1 d . . . . .
H23 H 0.237250 0.200087 0.028961 0.040 Uiso 1 1 calc R U . . .
C24 C 0.24649(16) 0.12443(15) 0.03696(13) 0.0344(7) Uani 1 1 d . . . . .
C25 C 0.25061(16) 0.10140(14) 0.07659(13) 0.0334(7) Uani 1 1 d . . . . .
H25 H 0.252226 0.061237 0.066056 0.040 Uiso 1 1 calc R U . . .
C26 C 0.25245(15) 0.13532(13) 0.13167(12) 0.0289(6) Uani 1 1 d . . . . .
C27 C 0.24631(18) 0.08898(16) -0.02375(14) 0.0416(8) Uani 1 1 d . . . . .
C28 C 0.2995(2) 0.12427(19) -0.04708(15) 0.0514(10) Uani 1 1 d . . . . .
H28A H 0.301005 0.100971 -0.085363 0.077 Uiso 1 1 calc R U . . .
H28B H 0.343602 0.133091 -0.027101 0.077 Uiso 1 1 calc R U . . .
H28C H 0.287973 0.161265 -0.043659 0.077 Uiso 1 1 calc R U . . .
C29 C 0.1775(2) 0.0792(2) -0.05293(16) 0.0591(11) Uani 1 1 d . . . . .
H29A H 0.178563 0.060309 -0.092065 0.089 Uiso 1 1 calc R U . . .
H29B H 0.166226 0.117312 -0.044723 0.089 Uiso 1 1 calc R U . . .
H29C H 0.143538 0.053744 -0.040735 0.089 Uiso 1 1 calc R U . . .
C30 C 0.2611(3) 0.02921(18) -0.03384(17) 0.0608(11) Uani 1 1 d . . . . .
H30A H 0.262565 0.008660 -0.072693 0.091 Uiso 1 1 calc R U . . .
H30B H 0.225635 0.005538 -0.021086 0.091 Uiso 1 1 calc R U . . .
H30C H 0.304472 0.034965 -0.014247 0.091 Uiso 1 1 calc R U . . .
C31 C 0.15684(15) 0.12330(12) 0.24665(12) 0.0262(6) Uani 1 1 d . . . . .
C32 C 0.17563(16) 0.08451(13) 0.19866(13) 0.0310(7) Uani 1 1 d . . . . .
C33 C 0.13376(17) 0.03066(14) 0.16625(14) 0.0359(7) Uani 1 1 d . . . . .
H33 H 0.149364 0.006918 0.134471 0.043 Uiso 1 1 calc R U . . .
C34 C 0.06990(17) 0.01010(14) 0.17848(14) 0.0379(8) Uani 1 1 d . . . . .
C35 C 0.04988(16) 0.04655(14) 0.22491(14) 0.0338(7) Uani 1 1 d . . . . .
H35 H 0.006624 0.034067 0.234875 0.041 Uiso 1 1 calc R U . . .
C36 C 0.09099(15) 0.10124(13) 0.25785(12) 0.0283(6) Uani 1 1 d . . . . .
C37 C 0.02653(19) -0.05067(15) 0.14236(16) 0.0492(10) Uani 1 1 d . . . . .
C38 C 0.0657(2) -0.09702(17) 0.1389(2) 0.0672(13) Uani 1 1 d . . . . .
H38A H 0.038031 -0.136391 0.117032 0.101 Uiso 1 1 calc R U . . .
H38B H 0.077328 -0.095220 0.175387 0.101 Uiso 1 1 calc R U . . .
H38C H 0.106962 -0.089120 0.122051 0.101 Uiso 1 1 calc R U . . .
C39 C 0.0113(2) -0.05054(19) 0.08598(18) 0.0652(12) Uani 1 1 d . . . . .
H39A H 0.053352 -0.043898 0.069815 0.098 Uiso 1 1 calc R U . . .
H39B H -0.011128 -0.018951 0.088999 0.098 Uiso 1 1 calc R U . . .
H39C H -0.018119 -0.088682 0.063057 0.098 Uiso 1 1 calc R U . . .
C40 C -0.0396(2) -0.06572(19) 0.1650(2) 0.0665(13) Uani 1 1 d . . . . .
H40A H -0.062756 -0.034032 0.170938 0.100 Uiso 1 1 calc R U . . .
H40B H -0.030627 -0.069929 0.199449 0.100 Uiso 1 1 calc R U . . .
H40C H -0.067872 -0.102882 0.139237 0.100 Uiso 1 1 calc R U . . .
C41 C 0.70389(17) 0.77543(13) 0.28499(13) 0.0326(7) Uani 1 1 d . . . . .
C42 C 0.66094(17) 0.80280(14) 0.26562(13) 0.0339(7) Uani 1 1 d . . . . .
C43 C 0.68357(18) 0.85677(14) 0.26110(13) 0.0375(8) Uani 1 1 d . . . . .
H43 H 0.652140 0.872800 0.248210 0.045 Uiso 1 1 calc R U . . .
C44 C 0.74983(18) 0.88869(15) 0.27445(15) 0.0405(8) Uani 1 1 d . . . . .
C45 C 0.79365(19) 0.86265(15) 0.29128(15) 0.0421(8) Uani 1 1 d . . . . .
H45 H 0.839920 0.882444 0.299880 0.050 Uiso 1 1 calc R U . . .
C46 C 0.77193(18) 0.80758(15) 0.29612(14) 0.0386(8) Uani 1 1 d . . . . .
C47 C 0.7699(2) 0.95017(16) 0.27164(18) 0.0520(10) Uani 1 1 d . . . . .
C48 C 0.7319(3) 0.99013(18) 0.3108(2) 0.0693(13) Uani 1 1 d . . . . .
H48A H 0.744942 1.029738 0.309707 0.104 Uiso 1 1 calc R U . . .
H48B H 0.742787 0.992379 0.347525 0.104 Uiso 1 1 calc R U . . .
H48C H 0.683479 0.974001 0.300254 0.104 Uiso 1 1 calc R U . . .
C49 C 0.7522(3) 0.9445(2) 0.2135(2) 0.0845(17) Uani 1 1 d . . . . .
H49A H 0.778440 0.919979 0.189060 0.127 Uiso 1 1 calc R U . . .
H49B H 0.762682 0.983800 0.211626 0.127 Uiso 1 1 calc R U . . .
H49C H 0.704182 0.926118 0.202677 0.127 Uiso 1 1 calc R U . . .
C50 C 0.8450(2) 0.97709(19) 0.2869(2) 0.0727(14) Uani 1 1 d . . . . .
H50A H 0.869871 0.950412 0.263265 0.109 Uiso 1 1 calc R U . . .
H50B H 0.856722 0.983008 0.324641 0.109 Uiso 1 1 calc R U . . .
H50C H 0.856779 1.015166 0.282569 0.109 Uiso 1 1 calc R U . . .
C51 C 0.81555(15) 0.66236(15) 0.24407(13) 0.0327(7) Uani 1 1 d . . . . .
C52 C 0.85022(17) 0.72259(15) 0.25956(15) 0.0391(8) Uani 1 1 d . . . . .
C53 C 0.90207(18) 0.74122(18) 0.23161(18) 0.0507(10) Uani 1 1 d . . . . .
H53 H 0.923547 0.782089 0.243888 0.061 Uiso 1 1 calc R U . . .
C54 C 0.92319(19) 0.7028(2) 0.18713(19) 0.0534(10) Uani 1 1 d . . . . .
C55 C 0.88937(18) 0.64348(18) 0.17006(16) 0.0464(9) Uani 1 1 d . . . . .
H55 H 0.902058 0.615577 0.139267 0.056 Uiso 1 1 calc R U . . .
C56 C 0.83711(16) 0.62394(16) 0.19717(14) 0.0378(8) Uani 1 1 d . . . . .
C57 C 0.9811(2) 0.7244(2) 0.1575(2) 0.0738(14) Uani 1 1 d . . . . .
C58 C 0.9481(3) 0.7451(4) 0.1154(3) 0.130(3) Uani 1 1 d D . . . .
H58A H 0.983532 0.762881 0.098014 0.195 Uiso 1 1 calc R U . . .
H58B H 0.923198 0.774337 0.134555 0.195 Uiso 1 1 calc R U . . .
H58C H 0.917361 0.710989 0.087884 0.195 Uiso 1 1 calc R U . . .
C59 C 1.0132(4) 0.6712(4) 0.1249(5) 0.199(5) Uani 1 1 d D U . . .
H59A H 0.977857 0.637921 0.100982 0.299 Uiso 1 1 calc R U . . .
H59B H 1.034857 0.658822 0.150503 0.299 Uiso 1 1 calc R U . . .
H59C H 1.046706 0.684063 0.103304 0.299 Uiso 1 1 calc R U . . .
C60 C 1.0331(3) 0.7788(4) 0.2000(3) 0.179(5) Uani 1 1 d D U . . .
H60A H 1.058516 0.765252 0.222395 0.268 Uiso 1 1 calc R U . . .
H60B H 1.009027 0.806674 0.223106 0.268 Uiso 1 1 calc R U . . .
H60C H 1.064042 0.798535 0.180917 0.268 Uiso 1 1 calc R U . . .
C61 C 0.67011(16) 0.53785(13) 0.14090(12) 0.0296(7) Uani 1 1 d . . . . .
C62 C 0.73396(17) 0.53203(15) 0.12355(13) 0.0351(7) Uani 1 1 d . . . . .
C63 C 0.74583(18) 0.51358(17) 0.06961(14) 0.0418(8) Uani 1 1 d . . . . .
H63 H 0.789842 0.510404 0.060853 0.050 Uiso 1 1 calc R U . . .
C64 C 0.69611(19) 0.49957(17) 0.02797(14) 0.0436(8) Uani 1 1 d . . . . .
C65 C 0.63270(17) 0.50421(14) 0.04323(13) 0.0353(7) Uani 1 1 d . . . . .
H65 H 0.596949 0.494573 0.015931 0.042 Uiso 1 1 calc R U . . .
C66 C 0.61954(16) 0.52253(14) 0.09729(13) 0.0309(7) Uani 1 1 d . . . . .
C67 C 0.7096(2) 0.4794(2) -0.03146(15) 0.0601(12) Uani 1 1 d . . . . .
C68 C 0.7636(4) 0.4507(5) -0.0426(2) 0.162(5) Uani 1 1 d . . . . .
H68A H 0.748377 0.410493 -0.043175 0.243 Uiso 1 1 calc R U . . .
H68B H 0.801283 0.472826 -0.014366 0.243 Uiso 1 1 calc R U . . .
H68C H 0.778112 0.448966 -0.077850 0.243 Uiso 1 1 calc R U . . .
C69 C 0.6918(6) 0.5183(7) -0.0555(4) 0.075(4) Uani 0.464(12) 1 d . . P A 1
H69A H 0.693164 0.501364 -0.094788 0.112 Uiso 0.464(12) 1 calc R U P A 1
H69B H 0.723745 0.556988 -0.040305 0.112 Uiso 0.464(12) 1 calc R U P A 1
H69C H 0.646365 0.522777 -0.047812 0.112 Uiso 0.464(12) 1 calc R U P A 1
C70 C 0.6576(7) 0.4123(6) -0.0603(4) 0.087(5) Uani 0.464(12) 1 d . . P A 1
H70A H 0.659678 0.397563 -0.099509 0.131 Uiso 0.464(12) 1 calc R U P A 1
H70B H 0.611540 0.414635 -0.052662 0.131 Uiso 0.464(12) 1 calc R U P A 1
H70C H 0.671055 0.385243 -0.045544 0.131 Uiso 0.464(12) 1 calc R U P A 1
C69' C 0.7562(7) 0.5393(5) -0.0390(4) 0.085(4) Uani 0.536(12) 1 d . . P A 2
H69D H 0.764974 0.529461 -0.076906 0.128 Uiso 0.536(12) 1 calc R U P A 2
H69E H 0.798986 0.552778 -0.015962 0.128 Uiso 0.536(12) 1 calc R U P A 2
H69F H 0.732136 0.570719 -0.028460 0.128 Uiso 0.536(12) 1 calc R U P A 2
C70' C 0.6498(5) 0.4612(7) -0.0714(3) 0.086(5) Uani 0.536(12) 1 d . . P A 2
H70D H 0.663752 0.450536 -0.108010 0.129 Uiso 0.536(12) 1 calc R U P A 2
H70E H 0.627928 0.493922 -0.063911 0.129 Uiso 0.536(12) 1 calc R U P A 2
H70F H 0.618142 0.427031 -0.068667 0.129 Uiso 0.536(12) 1 calc R U P A 2
C71 C 0.56037(15) 0.65103(13) 0.18024(13) 0.0292(6) Uani 1 1 d . . . . .
C72 C 0.56637(16) 0.70981(14) 0.18387(13) 0.0332(7) Uani 1 1 d . . . . .
C73 C 0.56236(17) 0.72470(14) 0.13821(13) 0.0348(7) Uani 1 1 d . . . . .
H73 H 0.567298 0.764997 0.143335 0.042 Uiso 1 1 calc R U . . .
C74 C 0.55148(17) 0.68297(14) 0.08603(13) 0.0357(7) Uani 1 1 d . . . . .
C75 C 0.54355(16) 0.62499(14) 0.08139(13) 0.0342(7) Uani 1 1 d . . . . .
H75 H 0.534912 0.594820 0.046242 0.041 Uiso 1 1 calc R U . . .
C76 C 0.54768(15) 0.60904(13) 0.12583(13) 0.0292(6) Uani 1 1 d . . . . .
C77 C 0.5498(2) 0.69902(15) 0.03551(15) 0.0446(9) Uani 1 1 d . . . . .
C78 C 0.6163(3) 0.6937(2) 0.00978(19) 0.0653(12) Uani 1 1 d . . . . .
H78A H 0.620773 0.653055 -0.000882 0.098 Uiso 1 1 calc R U . . .
H78B H 0.654263 0.720565 0.036159 0.098 Uiso 1 1 calc R U . . .
H78C H 0.615975 0.704265 -0.022210 0.098 Uiso 1 1 calc R U . . .
C79 C 0.4933(3) 0.65615(18) -0.00656(17) 0.0666(14) Uani 1 1 d . . . . .
H79A H 0.491899 0.668090 -0.037663 0.100 Uiso 1 1 calc R U . . .
H79B H 0.450541 0.656211 0.009156 0.100 Uiso 1 1 calc R U . . .
H79C H 0.500996 0.616366 -0.018442 0.100 Uiso 1 1 calc R U . . .
C80 C 0.5430(3) 0.76132(19) 0.04964(18) 0.0638(12) Uani 1 1 d . . . . .
H80A H 0.545097 0.770956 0.017111 0.096 Uiso 1 1 calc R U . . .
H80B H 0.579718 0.788683 0.077032 0.096 Uiso 1 1 calc R U . . .
H80C H 0.499879 0.764847 0.063971 0.096 Uiso 1 1 calc R U . . .
C81 C 0.16547(16) 0.35458(14) 0.43043(12) 0.0323(7) Uani 1 1 d . . . . .
C82 C 0.17438(18) 0.39641(15) 0.48844(13) 0.0363(7) Uani 1 1 d . . . . .
C83 C 0.1683(3) 0.45332(19) 0.50010(16) 0.0625(13) Uani 1 1 d . . . . .
H83 H 0.155704 0.464642 0.471669 0.075 Uiso 1 1 calc R U . . .
C84 C 0.1802(4) 0.4942(2) 0.55296(18) 0.088(2) Uani 1 1 d . . . . .
C85 C 0.1973(3) 0.47674(19) 0.59439(16) 0.0725(15) Uani 1 1 d . . . . .
H85 H 0.204911 0.504085 0.630821 0.087 Uiso 1 1 calc R U . . .
C86 C 0.2034(2) 0.41925(15) 0.58245(14) 0.0425(8) Uani 1 1 d . . . . .
C87 C 0.19178(17) 0.37908(15) 0.52956(13) 0.0348(7) Uani 1 1 d . . . . .
H87 H 0.195743 0.339822 0.521476 0.042 Uiso 1 1 calc R U . . .
C88 C 0.22670(19) 0.40215(15) 0.62687(13) 0.0396(8) Uani 1 1 d . . . . .
C89 C 0.30180(17) 0.20929(14) 0.38393(13) 0.0333(7) Uani 1 1 d . . . . .
C90 C 0.33762(17) 0.19826(16) 0.42737(14) 0.0381(8) Uani 1 1 d . . . . .
C91 C 0.3804(2) 0.1610(2) 0.41359(16) 0.0572(11) Uani 1 1 d . . . . .
H91 H 0.387337 0.143043 0.376702 0.069 Uiso 1 1 calc R U . . .
C92 C 0.4137(3) 0.1492(3) 0.45343(18) 0.0737(15) Uani 1 1 d . . . . .
C93 C 0.4050(2) 0.1792(2) 0.50761(16) 0.0626(12) Uani 1 1 d . . . . .
H93 H 0.428952 0.173614 0.535394 0.075 Uiso 1 1 calc R U . . .
C94 C 0.36221(19) 0.21673(16) 0.52146(14) 0.0406(8) Uani 1 1 d . . . . .
C95 C 0.32719(17) 0.22583(14) 0.48121(13) 0.0358(7) Uani 1 1 d . . . . .
H95 H 0.296622 0.250493 0.490368 0.043 Uiso 1 1 calc R U . . .
C96 C 0.35438(18) 0.24868(15) 0.57969(14) 0.0382(8) Uani 1 1 d . . . . .
C97 C 0.27971(17) 0.44162(14) 0.31675(14) 0.0369(8) Uani 1 1 d . . . . .
C98 C 0.31523(18) 0.50583(15) 0.33841(14) 0.0407(8) Uani 1 1 d . . . . .
C99 C 0.29068(19) 0.54768(16) 0.37786(15) 0.0443(8) Uani 1 1 d . . . . .
H99 H 0.251088 0.535614 0.392882 0.053 Uiso 1 1 calc R U . . .
C100 C 0.32380(19) 0.60816(16) 0.39607(15) 0.0455(9) Uani 1 1 d . . . . .
C101 C 0.38158(19) 0.62442(16) 0.37271(15) 0.0451(9) Uani 1 1 d . . . . .
H101 H 0.404423 0.664903 0.384082 0.054 Uiso 1 1 calc R U . . .
C102 C 0.40599(18) 0.58221(15) 0.33312(14) 0.0390(8) Uani 1 1 d . . . . .
C103 C 0.37331(17) 0.52261(14) 0.31662(13) 0.0374(8) Uani 1 1 d . . . . .
H103 H 0.390882 0.493573 0.290454 0.045 Uiso 1 1 calc R U . . .
C104 C 0.46709(17) 0.59824(14) 0.30721(14) 0.0354(7) Uani 1 1 d . . . . .
C105 C 0.41349(16) 0.29996(14) 0.26246(13) 0.0327(7) Uani 1 1 d . . . . .
C106 C 0.48768(17) 0.32327(14) 0.26475(15) 0.0369(8) Uani 1 1 d . . . . .
C107 C 0.50931(16) 0.37694(14) 0.25855(14) 0.0344(7) Uani 1 1 d . . . . .
H107 H 0.477499 0.398172 0.255232 0.041 Uiso 1 1 calc R U . . .
C108 C 0.57702(17) 0.39973(14) 0.25716(16) 0.0399(8) Uani 1 1 d . . . . .
C109 C 0.62304(18) 0.36988(17) 0.2645(2) 0.0559(11) Uani 1 1 d . . . . .
H109 H 0.669466 0.385869 0.264198 0.067 Uiso 1 1 calc R U . . .
C110 C 0.60264(19) 0.31580(18) 0.2724(2) 0.0620(13) Uani 1 1 d . . . . .
C111 C 0.53421(18) 0.29321(16) 0.27176(18) 0.0507(10) Uani 1 1 d . . . . .
H111 H 0.519090 0.256671 0.276199 0.061 Uiso 1 1 calc R U . . .
C112 C 0.59936(17) 0.45653(14) 0.24807(15) 0.0367(8) Uani 1 1 d . . . . .
C113 C 0.6377(2) 0.23266(18) 0.2847(2) 0.0739(16) Uani 1 1 d D . . . .
H11A H 0.599717 0.229673 0.306700 0.089 Uiso 1 1 calc R U . . .
H11B H 0.677347 0.229561 0.304166 0.089 Uiso 1 1 calc R U . . .
C114 C 0.62046(18) 0.18068(18) 0.2309(2) 0.0567(11) Uani 1 1 d D . . . .
C115 C 0.6222(2) 0.1914(2) 0.1834(2) 0.0703(15) Uani 1 1 d D . . . .
H115 H 0.632452 0.230887 0.184947 0.084 Uiso 1 1 calc R U . . .
C116 C 0.6093(2) 0.1451(2) 0.1340(3) 0.0758(16) Uani 1 1 d D . . . .
H116 H 0.611048 0.153054 0.101799 0.091 Uiso 1 1 calc R U . . .
C117 C 0.5940(2) 0.0880(2) 0.1305(2) 0.0620(12) Uani 1 1 d D . . . .
C118 C 0.5913(2) 0.0751(2) 0.1780(2) 0.0633(13) Uani 1 1 d D . . . .
C119 C 0.60555(18) 0.12318(17) 0.2306(2) 0.0539(11) Uani 1 1 d D . . . .
C120 C 0.5748(2) 0.0168(2) 0.1765(2) 0.0628(12) Uani 1 1 d D . . . .
C121 C 0.5587(3) -0.0309(2) 0.1248(2) 0.0780(15) Uani 1 1 d D . . . .
C122 C 0.5421(3) -0.0872(2) 0.1239(3) 0.0915(18) Uani 1 1 d D . . . .
H122 H 0.532234 -0.119321 0.089941 0.110 Uiso 1 1 calc R U . . .
C123 C 0.5392(3) -0.0992(2) 0.1710(3) 0.0881(18) Uani 1 1 d D . . . .
H123 H 0.527083 -0.138982 0.168606 0.106 Uiso 1 1 calc R U . . .
C124 C 0.5536(3) -0.0544(2) 0.2205(2) 0.0751(14) Uani 1 1 d D . . . .
H124 H 0.551227 -0.063011 0.252423 0.090 Uiso 1 1 calc R U . . .
C125 C 0.5724(2) 0.00566(18) 0.22446(19) 0.0543(10) Uani 1 1 d D . . . .
C126 C 0.6042(2) 0.11100(19) 0.2792(2) 0.0613(12) Uani 1 1 d D . . . .
H126 H 0.613943 0.142456 0.313583 0.074 Uiso 1 1 calc R U . . .
C127 C 0.5888(2) 0.05368(19) 0.2755(2) 0.0638(12) Uani 1 1 d D . . . .
H127 H 0.588921 0.045661 0.307725 0.077 Uiso 1 1 calc R U . . .
C128 C 0.5778(3) 0.0390(3) 0.0797(3) 0.0917(19) Uani 1 1 d D . . . .
H128 H 0.578289 0.045775 0.046861 0.110 Uiso 1 1 calc R U . . .
C129 C 0.5623(4) -0.0155(3) 0.0783(3) 0.095(2) Uani 1 1 d D . . . .
H129 H 0.552829 -0.046802 0.043795 0.114 Uiso 1 1 calc R U . . .
C130 C 0.4878(7) 0.0980(6) 0.4761(4) 0.233(4) Uani 1 1 d D U . . .
H13A H 0.455166 0.087093 0.499786 0.279 Uiso 1 1 calc R U . . .
H13B H 0.521630 0.134075 0.498958 0.279 Uiso 1 1 calc DR U . . .
C131 C 0.5218(6) 0.0496(5) 0.4523(5) 0.231(4) Uani 1 1 d D U . . .
C132 C 0.4854(7) -0.0055(6) 0.4144(6) 0.261(4) Uani 1 1 d D U . . .
H132 H 0.441638 -0.007638 0.400347 0.313 Uiso 1 1 calc R U . . .
C133 C 0.5089(7) -0.0592(6) 0.3952(6) 0.264(5) Uani 1 1 d D U . . .
H133 H 0.480117 -0.096937 0.375662 0.317 Uiso 1 1 calc R U . . .
C134 C 0.5766(6) -0.0507(5) 0.4078(4) 0.187(6) Uani 1 1 d D . . . .
C135 C 0.6164(5) 0.0035(4) 0.4472(4) 0.159(5) Uani 1 1 d D . . . .
C136 C 0.5885(6) 0.0556(5) 0.4706(4) 0.201(6) Uani 1 1 d D . . . .
C137 C 0.6811(6) 0.0065(5) 0.4677(6) 0.217(6) Uani 1 1 d D . . . .
C138 C 0.7078(7) -0.0451(7) 0.4461(7) 0.252(9) Uani 1 1 d D . . . .
C139 C 0.7709(9) -0.0460(8) 0.4621(9) 0.324(6) Uani 1 1 d D U . . .
H139 H 0.785509 -0.080768 0.457188 0.389 Uiso 1 1 calc R U . . .
C140 C 0.8100(9) 0.0099(9) 0.4859(9) 0.327(5) Uani 1 1 d D U . . .
H140 H 0.856726 0.014708 0.482282 0.393 Uiso 1 1 calc R U . . .
C141 C 0.7891(9) 0.0616(8) 0.5154(9) 0.333(5) Uani 1 1 d D U . . .
H141 H 0.818859 0.093979 0.542901 0.400 Uiso 1 1 calc R U . . .
C142 C 0.7214(9) 0.0639(8) 0.5026(10) 0.332(6) Uani 1 1 d D U . . .
C143 C 0.6259(8) 0.1100(7) 0.5107(9) 0.327(6) Uani 1 1 d D U . . .
H143 H 0.607537 0.143390 0.525484 0.392 Uiso 1 1 calc DR U . . .
C144 C 0.6903(9) 0.1104(8) 0.5263(9) 0.333(6) Uani 1 1 d D U . . .
H144 H 0.715487 0.144484 0.555085 0.400 Uiso 1 1 calc R U . . .
C145 C 0.6017(7) -0.1023(6) 0.3881(4) 0.217(8) Uani 1 1 d D . . . .
H145 H 0.574705 -0.138684 0.363197 0.261 Uiso 1 1 calc R U . . .
C146 C 0.6648(8) -0.0975(5) 0.4060(5) 0.202(8) Uani 1 1 d D . . . .
H146 H 0.682744 -0.131199 0.391227 0.243 Uiso 1 1 calc R U . . .
C147 C 0.2985(3) 0.7064(2) 0.4340(2) 0.0800(16) Uani 1 1 d D . . . .
H14A H 0.344108 0.726605 0.429889 0.096 Uiso 1 1 calc R U . . .
H14B H 0.284226 0.731819 0.467869 0.096 Uiso 1 1 calc R U . . .
C148 C 0.2506(3) 0.6971(4) 0.3867(3) 0.110(3) Uani 1 1 d D . . . .
C149 C 0.2762(4) 0.6973(6) 0.3398(4) 0.188(6) Uani 1 1 d D . . . .
H149 H 0.323349 0.710886 0.340320 0.225 Uiso 1 1 calc R U . . .
C150 C 0.2352(5) 0.6781(7) 0.2906(4) 0.243(9) Uani 1 1 d D . . . .
H150 H 0.254791 0.678154 0.258524 0.291 Uiso 1 1 calc R U . . .
C151 C 0.1662(4) 0.6593(7) 0.2891(3) 0.202(6) Uani 1 1 d D . . . .
C152 C 0.1365(3) 0.6647(4) 0.3389(3) 0.124(3) Uani 1 1 d D . . . .
C153 C 0.1796(3) 0.6855(3) 0.3879(2) 0.0836(16) Uani 1 1 d D . . . .
C154 C 0.0657(4) 0.6504(5) 0.3383(4) 0.148(4) Uani 1 1 d D . . . .
C155 C 0.0234(5) 0.6251(6) 0.2864(5) 0.202(6) Uani 1 1 d D . . . .
C156 C -0.0431(6) 0.6055(7) 0.2845(6) 0.224(4) Uani 1 1 d D U . . .
H156 H -0.070502 0.577361 0.252796 0.269 Uiso 1 1 calc R U . . .
C157 C -0.0684(6) 0.6306(7) 0.3338(6) 0.224(4) Uani 1 1 d D U . . .
H157 H -0.112275 0.636920 0.332834 0.268 Uiso 1 1 calc R U . . .
C158 C -0.0324(5) 0.6470(7) 0.3846(5) 0.225(4) Uani 1 1 d D U . . .
H158 H -0.055622 0.647052 0.415132 0.270 Uiso 1 1 calc R U . . .
C159 C 0.0394(4) 0.6636(6) 0.3900(4) 0.220(7) Uani 1 1 d D . . . .
C160 C 0.1524(3) 0.6966(4) 0.4382(3) 0.114(3) Uani 1 1 d D . . . .
H160 H 0.181179 0.711664 0.471017 0.137 Uiso 1 1 calc R U . . .
C161 C 0.0842(4) 0.6854(6) 0.4386(4) 0.181(5) Uani 1 1 d D . . . .
H161 H 0.065932 0.692190 0.472246 0.217 Uiso 1 1 calc R U . . .
C162 C 0.1236(6) 0.6366(7) 0.2386(5) 0.215(6) Uani 1 1 d D . . . .
H162 H 0.142862 0.633036 0.205767 0.258 Uiso 1 1 calc R U . . .
C163 C 0.0575(6) 0.6208(9) 0.2383(5) 0.252(9) Uani 1 1 d D . . . .
H163 H 0.030773 0.605673 0.204454 0.302 Uiso 1 1 calc R U . . .
C164 C 0.1552(8) 0.5894(4) 0.6160(4) 0.090(4) Uani 0.529(7) 1 d D . P B 1
H16A H 0.124040 0.564331 0.631067 0.108 Uiso 0.529(7) 1 calc R U P B 1
H16B H 0.196151 0.609516 0.641914 0.108 Uiso 0.529(7) 1 calc R U P B 1
C165 C 0.1230(7) 0.6341(5) 0.6097(5) 0.082(5) Uani 0.529(7) 1 d D . P B 1
C166 C 0.0550(6) 0.6284(4) 0.6123(3) 0.077(3) Uani 0.529(7) 1 d D . P B 1
H166 H 0.031547 0.597326 0.622479 0.092 Uiso 0.529(7) 1 calc R U P B 1
C167 C 0.0172(7) 0.6634(6) 0.6015(5) 0.084(4) Uani 0.529(7) 1 d D . P B 1
H167 H -0.030466 0.653786 0.599901 0.101 Uiso 0.529(7) 1 calc R U P B 1
C168 C 0.0513(7) 0.7118(9) 0.5935(11) 0.089(7) Uani 0.529(7) 1 d D . P B 1
C169 C 0.1214(5) 0.7222(4) 0.5895(3) 0.058(3) Uani 0.529(7) 1 d D . P B 1
C170 C 0.1583(8) 0.6827(9) 0.5970(13) 0.086(8) Uani 0.529(7) 1 d D . P B 1
C171 C 0.1563(7) 0.7723(6) 0.5799(7) 0.083(5) Uani 0.529(7) 1 d D . P B 1
C172 C 0.1197(10) 0.8137(12) 0.5753(19) 0.118(9) Uani 0.529(7) 1 d D . P B 1
C173 C 0.1511(10) 0.8625(5) 0.5668(6) 0.133(7) Uani 0.529(7) 1 d D . P B 1
H173 H 0.127572 0.888859 0.561100 0.159 Uiso 0.529(7) 1 calc R U P B 1
C174 C 0.2202(11) 0.8714(7) 0.5669(7) 0.157(10) Uani 0.529(7) 1 d D . P B 1
H174 H 0.243212 0.906233 0.562039 0.189 Uiso 0.529(7) 1 calc R U P B 1
C175 C 0.2600(11) 0.8354(11) 0.5733(16) 0.162(13) Uani 0.529(7) 1 d D U P B 1
H175 H 0.307448 0.846260 0.573862 0.194 Uiso 0.529(7) 1 calc R U P B 1
C176 C 0.2273(7) 0.7819(7) 0.5790(6) 0.095(6) Uani 0.529(7) 1 d D . P B 1
C177 C 0.2279(7) 0.6940(6) 0.5941(4) 0.093(4) Uani 0.529(7) 1 d D . P B 1
H177 H 0.251346 0.666581 0.597553 0.112 Uiso 0.529(7) 1 calc R U P B 1
C178 C 0.2631(9) 0.7428(8) 0.5865(9) 0.107(8) Uani 0.529(7) 1 d D . P B 1
H178 H 0.310542 0.750300 0.586289 0.129 Uiso 0.529(7) 1 calc R U P B 1
C179 C 0.0147(9) 0.7507(9) 0.5837(9) 0.184(17) Uani 0.529(7) 1 d D . P B 1
H179 H -0.032014 0.745054 0.587237 0.221 Uiso 0.529(7) 1 calc R U P B 1
C180 C 0.0474(9) 0.7950(8) 0.5695(9) 0.111(9) Uani 0.529(7) 1 d D . P B 1
H180 H 0.022031 0.814627 0.555114 0.133 Uiso 0.529(7) 1 calc R U P B 1
C300 C 0.2237(8) 0.6027(4) 0.6116(4) 0.083(3) Uani 0.471(7) 1 d D U P B 2
H30D H 0.205132 0.605768 0.646264 0.100 Uiso 0.471(7) 1 calc R U P B 2
H30E H 0.268034 0.593554 0.612831 0.100 Uiso 0.471(7) 1 calc R U P B 2
C301 C 0.2317(7) 0.6597(4) 0.6042(4) 0.085(5) Uani 0.471(7) 1 d D . P B 2
C302 C 0.2937(6) 0.6895(5) 0.5967(5) 0.089(4) Uani 0.471(7) 1 d D . P B 2
H302 H 0.331044 0.673130 0.597529 0.106 Uiso 0.471(7) 1 calc R U P B 2
C303 C 0.3045(6) 0.7423(6) 0.5880(6) 0.088(5) Uani 0.471(7) 1 d D . P B 2
H303 H 0.347744 0.761298 0.582676 0.106 Uiso 0.471(7) 1 calc R U P B 2
C304 C 0.2506(7) 0.7654(7) 0.5874(10) 0.064(4) Uani 0.471(7) 1 d D . P B 2
C305 C 0.1843(4) 0.7363(3) 0.5931(3) 0.049(2) Uani 0.471(7) 1 d D . P B 2
C306 C 0.1748(8) 0.6832(6) 0.6031(10) 0.056(5) Uani 0.471(7) 1 d D . P B 2
C307 C 0.1287(6) 0.7598(7) 0.5884(8) 0.066(4) Uani 0.471(7) 1 d D . P B 2
C308 C 0.1388(8) 0.8129(11) 0.576(2) 0.078(6) Uani 0.471(7) 1 d D . P B 2
C309 C 0.0865(7) 0.8368(7) 0.5719(7) 0.098(5) Uani 0.471(7) 1 d D . P B 2
H309 H 0.093920 0.874796 0.569997 0.117 Uiso 0.471(7) 1 calc R U P B 2
C310 C 0.0223(8) 0.8047(8) 0.5711(11) 0.097(7) Uani 0.471(7) 1 d D . P B 2
H310 H -0.014440 0.820499 0.566512 0.116 Uiso 0.471(7) 1 calc R U P B 2
C311 C 0.0084(6) 0.7498(5) 0.5768(7) 0.055(4) Uani 0.471(7) 1 d D . P B 2
H311 H -0.036882 0.728763 0.574249 0.065 Uiso 0.471(7) 1 calc R U P B 2
C312 C 0.0624(7) 0.7252(11) 0.5865(14) 0.079(6) Uani 0.471(7) 1 d D . P B 2
C313 C 0.1087(7) 0.6544(6) 0.6088(7) 0.084(6) Uani 0.471(7) 1 d D . P B 2
H313 H 0.101357 0.620241 0.617767 0.101 Uiso 0.471(7) 1 calc R U P B 2
C314 C 0.0566(8) 0.6766(8) 0.6012(8) 0.107(8) Uani 0.471(7) 1 d D . P B 2
H314 H 0.013079 0.657736 0.606264 0.128 Uiso 0.471(7) 1 calc R U P B 2
C315 C 0.2609(8) 0.8207(7) 0.5806(9) 0.097(6) Uani 0.471(7) 1 d D . P B 2
H315 H 0.304621 0.841137 0.577523 0.117 Uiso 0.471(7) 1 calc R U P B 2
C316 C 0.2080(7) 0.8430(6) 0.5787(6) 0.098(5) Uani 0.471(7) 1 d D . P B 2
H316 H 0.216809 0.882221 0.579566 0.117 Uiso 0.471(7) 1 calc R U P B 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O27 Zn1 O34 83.13(9) . .
O27 Zn1 O13 173.56(8) . .
O34 Zn1 O13 91.75(9) . .
O27 Zn1 O2 90.98(9) . .
O34 Zn1 O2 89.60(9) . .
O13 Zn1 O2 85.07(8) . .
O27 Zn1 O4 95.04(9) . .
O34 Zn1 O4 175.39(9) . .
O13 Zn1 O4 89.77(8) . .
O2 Zn1 O4 86.19(8) . .
O27 Zn1 O1 102.70(9) . .
O34 Zn1 O1 100.54(9) . .
O13 Zn1 O1 82.03(8) . .
O2 Zn1 O1 163.78(8) . .
O4 Zn1 O1 83.98(8) . .
O27 Zn1 Zn4 137.76(7) . .
O34 Zn1 Zn4 77.09(7) . .
O13 Zn1 Zn4 43.69(5) . .
O2 Zn1 Zn4 125.36(6) . .
O4 Zn1 Zn4 106.91(6) . .
O1 Zn1 Zn4 46.74(6) . .
O27 Zn1 Zn2 77.92(6) . .
O34 Zn1 Zn2 139.25(7) . .
O13 Zn1 Zn2 108.51(6) . .
O2 Zn1 Zn2 126.11(6) . .
O4 Zn1 Zn2 43.79(5) . .
O1 Zn1 Zn2 50.55(6) . .
Zn4 Zn1 Zn2 93.361(13) . .
O28 Zn2 O29 83.99(10) . .
O28 Zn2 O7 175.42(9) . .
O29 Zn2 O7 94.25(9) . .
O28 Zn2 O5 89.05(9) . .
O29 Zn2 O5 93.63(10) . .
O7 Zn2 O5 86.84(8) . .
O28 Zn2 O4 93.07(9) . .
O29 Zn2 O4 175.42(10) . .
O7 Zn2 O4 88.93(8) . .
O5 Zn2 O4 89.84(8) . .
O28 Zn2 O1 102.94(9) . .
O29 Zn2 O1 97.31(9) . .
O7 Zn2 O1 81.46(8) . .
O5 Zn2 O1 164.51(8) . .
O4 Zn2 O1 79.89(8) . .
O28 Zn2 Zn3 139.68(7) . .
O29 Zn2 Zn3 78.99(7) . .
O7 Zn2 Zn3 43.53(6) . .
O5 Zn2 Zn3 128.03(6) . .
O4 Zn2 Zn3 101.21(6) . .
O1 Zn2 Zn3 44.68(5) . .
O28 Zn2 Zn1 78.44(7) . .
O29 Zn2 Zn1 130.96(8) . .
O7 Zn2 Zn1 105.81(6) . .
O5 Zn2 Zn1 130.97(6) . .
O4 Zn2 Zn1 44.71(6) . .
O1 Zn2 Zn1 44.82(5) . .
Zn3 Zn2 Zn1 85.653(14) . .
O31 Zn3 O30 82.74(9) . .
O31 Zn3 O7 168.61(8) . .
O30 Zn3 O7 91.99(9) . .
O31 Zn3 O10 92.78(9) . .
O30 Zn3 O10 172.22(9) . .
O7 Zn3 O10 91.26(8) . .
O31 Zn3 O1 103.56(9) . .
O30 Zn3 O1 102.10(9) . .
O7 Zn3 O1 87.39(8) . .
O10 Zn3 O1 85.11(8) . .
O31 Zn3 O8 84.79(9) . .
O30 Zn3 O8 84.96(9) . .
O7 Zn3 O8 84.68(8) . .
O10 Zn3 O8 88.31(8) . .
O1 Zn3 O8 169.58(8) . .
O31 Zn3 Zn4 77.26(6) . .
O30 Zn3 Zn4 136.14(7) . .
O7 Zn3 Zn4 113.11(6) . .
O10 Zn3 Zn4 47.93(6) . .
O1 Zn3 Zn4 47.54(6) . .
O8 Zn3 Zn4 130.64(6) . .
O31 Zn3 Zn2 143.42(7) . .
O30 Zn3 Zn2 78.78(7) . .
O7 Zn3 Zn2 43.68(6) . .
O10 Zn3 Zn2 108.34(6) . .
O1 Zn3 Zn2 51.18(6) . .
O8 Zn3 Zn2 124.20(6) . .
Zn4 Zn3 Zn2 94.802(14) . .
O33 Zn4 O32 85.51(9) . .
O33 Zn4 O11 90.36(9) . .
O32 Zn4 O11 90.26(9) . .
O33 Zn4 O13 92.33(9) . .
O32 Zn4 O13 175.59(9) . .
O11 Zn4 O13 85.91(8) . .
O33 Zn4 O1 104.05(9) . .
O32 Zn4 O1 103.16(9) . .
O11 Zn4 O1 160.89(8) . .
O13 Zn4 O1 81.09(8) . .
O33 Zn4 O10 174.68(9) . .
O32 Zn4 O10 96.62(8) . .
O11 Zn4 O10 84.77(8) . .
O13 Zn4 O10 85.21(8) . .
O1 Zn4 O10 80.26(8) . .
O33 Zn4 Zn3 140.90(7) . .
O32 Zn4 Zn3 81.00(6) . .
O11 Zn4 Zn3 126.01(6) . .
O13 Zn4 Zn3 103.02(6) . .
O1 Zn4 Zn3 45.30(5) . .
O10 Zn4 Zn3 44.41(5) . .
O33 Zn4 Zn1 80.25(7) . .
O32 Zn4 Zn1 138.83(7) . .
O11 Zn4 Zn1 127.97(6) . .
O13 Zn4 Zn1 44.14(6) . .
O1 Zn4 Zn1 45.22(5) . .
O10 Zn4 Zn1 101.08(6) . .
Zn3 Zn4 Zn1 86.181(14) . .
O35 Zn5 O39 84.30(10) . 2_666
O35 Zn5 O17 174.86(10) . .
O39 Zn5 O17 92.44(9) 2_666 .
O35 Zn5 O15 92.93(10) . .
O39 Zn5 O15 86.37(9) 2_666 .
O17 Zn5 O15 90.83(9) . .
O35 Zn5 O26 95.56(9) . .
O39 Zn5 O26 169.34(9) 2_666 .
O17 Zn5 O26 88.38(8) . .
O15 Zn5 O26 82.99(8) . .
O35 Zn5 O14 96.05(9) . .
O39 Zn5 O14 109.20(9) 2_666 .
O17 Zn5 O14 81.24(8) . .
O15 Zn5 O14 162.68(8) . .
O26 Zn5 O14 81.43(8) . .
O35 Zn5 Zn6 128.13(8) . .
O39 Zn5 Zn6 80.09(7) 2_666 .
O17 Zn5 Zn6 47.12(6) . .
O15 Zn5 Zn6 134.46(6) . .
O26 Zn5 Zn6 107.96(6) . .
O14 Zn5 Zn6 45.82(5) . .
O35 Zn5 Zn8 79.29(7) . .
O39 Zn5 Zn8 146.37(7) 2_666 .
O17 Zn5 Zn8 101.52(6) . .
O15 Zn5 Zn8 123.38(6) . .
O26 Zn5 Zn8 43.20(6) . .
O14 Zn5 Zn8 44.80(5) . .
Zn6 Zn5 Zn8 87.255(14) . .
O40 Zn6 O41 83.56(10) 2_666 2_666
O40 Zn6 O20 173.58(10) 2_666 .
O41 Zn6 O20 94.13(10) 2_666 .
O40 Zn6 O18 87.95(11) 2_666 .
O41 Zn6 O18 91.77(10) 2_666 .
O20 Zn6 O18 86.13(9) . .
O40 Zn6 O14 102.14(10) 2_666 .
O41 Zn6 O14 100.67(9) 2_666 .
O20 Zn6 O14 84.16(8) . .
O18 Zn6 O14 164.71(9) . .
O40 Zn6 O17 96.26(9) 2_666 .
O41 Zn6 O17 177.90(9) 2_666 .
O20 Zn6 O17 85.82(9) . .
O18 Zn6 O17 86.13(9) . .
O14 Zn6 O17 81.42(8) . .
O40 Zn6 Zn5 77.18(8) 2_666 .
O41 Zn6 Zn5 137.38(8) 2_666 .
O20 Zn6 Zn5 108.30(6) . .
O18 Zn6 Zn5 124.63(7) . .
O14 Zn6 Zn5 48.70(6) . .
O17 Zn6 Zn5 44.42(6) . .
O40 Zn6 Zn7 140.52(8) 2_666 .
O41 Zn6 Zn7 78.52(7) 2_666 .
O20 Zn6 Zn7 44.02(6) . .
O18 Zn6 Zn7 127.17(8) . .
O14 Zn6 Zn7 48.52(6) . .
O17 Zn6 Zn7 102.82(6) . .
Zn5 Zn6 Zn7 92.795(14) . .
O42 Zn7 O37 84.05(10) 2_666 .
O42 Zn7 O20 94.15(9) 2_666 .
O37 Zn7 O20 175.95(10) . .
O42 Zn7 O21 91.27(10) 2_666 .
O37 Zn7 O21 90.50(10) . .
O20 Zn7 O21 85.91(9) . .
O42 Zn7 O23 176.39(9) 2_666 .
O37 Zn7 O23 92.37(9) . .
O20 Zn7 O23 89.39(8) . .
O21 Zn7 O23 88.26(9) . .
O42 Zn7 O14 99.90(10) 2_666 .
O37 Zn7 O14 102.65(9) . .
O20 Zn7 O14 81.22(8) . .
O21 Zn7 O14 163.49(8) . .
O23 Zn7 O14 81.33(8) . .
O42 Zn7 Zn8 133.39(8) 2_666 .
O37 Zn7 Zn8 77.76(7) . .
O20 Zn7 Zn8 106.02(6) . .
O21 Zn7 Zn8 130.91(6) . .
O23 Zn7 Zn8 45.76(6) . .
O14 Zn7 Zn8 45.16(5) . .
O42 Zn7 Zn6 78.99(7) 2_666 .
O37 Zn7 Zn6 138.98(8) . .
O20 Zn7 Zn6 43.69(6) . .
O21 Zn7 Zn6 126.66(6) . .
O23 Zn7 Zn6 104.14(6) . .
O14 Zn7 Zn6 45.48(5) . .
Zn8 Zn7 Zn6 87.308(15) . .
O38 Zn8 O36 81.92(9) . .
O38 Zn8 O26 169.16(9) . .
O36 Zn8 O26 90.89(9) . .
O38 Zn8 O24 86.68(8) . .
O36 Zn8 O24 90.49(9) . .
O26 Zn8 O24 85.27(8) . .
O38 Zn8 O14 103.53(8) . .
O36 Zn8 O14 100.70(9) . .
O26 Zn8 O14 85.72(8) . .
O24 Zn8 O14 165.73(8) . .
O38 Zn8 O23 96.47(9) . .
O36 Zn8 O23 175.71(8) . .
O26 Zn8 O23 90.12(9) . .
O24 Zn8 O23 85.44(8) . .
O14 Zn8 O23 83.53(8) . .
O38 Zn8 Zn7 80.07(6) . .
O36 Zn8 Zn7 138.33(6) . .
O26 Zn8 Zn7 110.55(6) . .
O24 Zn8 Zn7 125.36(6) . .
O14 Zn8 Zn7 48.81(6) . .
O23 Zn8 Zn7 44.70(5) . .
O38 Zn8 Zn5 139.93(7) . .
O36 Zn8 Zn5 77.97(6) . .
O26 Zn8 Zn5 44.62(6) . .
O24 Zn8 Zn5 127.43(6) . .
O14 Zn8 Zn5 48.20(6) . .
O23 Zn8 Zn5 105.60(6) . .
Zn7 Zn8 Zn5 92.487(14) . .
O3 S1 O2 115.64(14) . .
O3 S1 C2 107.83(14) . .
O2 S1 C2 110.32(14) . .
O3 S1 C36 107.45(14) . .
O2 S1 C36 110.27(14) . .
C2 S1 C36 104.72(14) . .
O6 S2 O5 115.13(13) . .
O6 S2 C6 108.51(14) . .
O5 S2 C6 110.08(13) . .
O6 S2 C12 107.94(14) . .
O5 S2 C12 109.37(14) . .
C6 S2 C12 105.34(14) . .
O9 S3 O8 115.03(13) . .
O9 S3 C22 108.80(15) . .
O8 S3 C22 109.15(14) . .
O9 S3 C16 108.08(14) . .
O8 S3 C16 108.76(14) . .
C22 S3 C16 106.70(14) . .
O12 S4 O11 115.41(14) . .
O12 S4 C26 107.48(15) . .
O11 S4 C26 109.59(13) . .
O12 S4 C32 107.50(14) . .
O11 S4 C32 108.94(14) . .
C26 S4 C32 107.65(15) . .
O16 S5 O15 115.98(15) . .
O16 S5 C42 107.34(15) . .
O15 S5 C42 109.15(14) . .
O16 S5 C72 107.52(15) . .
O15 S5 C72 109.03(14) . .
C42 S5 C72 107.50(16) . .
O19 S6 O18 115.11(17) . .
O19 S6 C52 108.07(18) . .
O18 S6 C52 108.82(16) . .
O19 S6 C46 107.53(17) . .
O18 S6 C46 109.40(16) . .
C52 S6 C46 107.66(17) . .
O22 S7 O21 115.47(15) . .
O22 S7 C62 107.90(16) . .
O21 S7 C62 109.31(14) . .
O22 S7 C56 107.57(16) . .
O21 S7 C56 109.28(15) . .
C62 S7 C56 106.98(16) . .
O25 S8 O24 115.06(13) . .
O25 S8 C66 108.18(15) . .
O24 S8 C66 110.29(14) . .
O25 S8 C76 108.60(14) . .
O24 S8 C76 109.97(14) . .
C66 S8 C76 104.15(15) . .
Zn3 O1 Zn1 147.87(11) . .
Zn3 O1 Zn4 87.16(8) . .
Zn1 O1 Zn4 88.04(7) . .
Zn3 O1 Zn2 84.14(7) . .
Zn1 O1 Zn2 84.63(8) . .
Zn4 O1 Zn2 150.59(10) . .
S1 O2 Zn1 121.37(12) . .
C1 O4 Zn2 130.94(19) . .
C1 O4 Zn1 134.45(19) . .
Zn2 O4 Zn1 91.49(8) . .
S2 O5 Zn2 119.79(12) . .
C11 O7 Zn3 133.82(19) . .
C11 O7 Zn2 133.39(19) . .
Zn3 O7 Zn2 92.79(8) . .
S3 O8 Zn3 120.33(12) . .
C21 O10 Zn3 132.44(19) . .
C21 O10 Zn4 132.8(2) . .
Zn3 O10 Zn4 87.66(8) . .
S4 O11 Zn4 122.91(13) . .
C31 O13 Zn4 133.28(19) . .
C31 O13 Zn1 134.56(19) . .
Zn4 O13 Zn1 92.17(8) . .
Zn8 O14 Zn6 151.13(11) . .
Zn8 O14 Zn5 87.00(8) . .
Zn6 O14 Zn5 85.48(8) . .
Zn8 O14 Zn7 86.03(8) . .
Zn6 O14 Zn7 86.00(8) . .
Zn5 O14 Zn7 148.53(10) . .
S5 O15 Zn5 119.86(14) . .
C41 O17 Zn5 128.9(2) . .
C41 O17 Zn6 132.2(2) . .
Zn5 O17 Zn6 88.46(8) . .
S6 O18 Zn6 121.77(14) . .
C51 O20 Zn6 133.4(2) . .
C51 O20 Zn7 134.3(2) . .
Zn6 O20 Zn7 92.28(9) . .
S7 O21 Zn7 120.68(14) . .
C61 O23 Zn7 131.4(2) . .
C61 O23 Zn8 134.94(19) . .
Zn7 O23 Zn8 89.55(8) . .
S8 O24 Zn8 121.45(12) . .
C71 O26 Zn8 133.9(2) . .
C71 O26 Zn5 133.41(19) . .
Zn8 O26 Zn5 92.18(8) . .
C81 O27 Zn1 128.0(2) . .
C81 O28 Zn2 127.9(2) . .
C97 O29 Zn2 128.2(2) . .
C97 O30 Zn3 127.7(2) . .
C105 O31 Zn3 131.0(2) . .
C105 O32 Zn4 125.4(2) . .
C89 O33 Zn4 126.3(2) . .
C89 O34 Zn1 130.8(2) . .
C104 O35 Zn5 129.2(2) . .
C104 O36 Zn8 127.7(2) . .
C112 O37 Zn7 129.3(2) . .
C112 O38 Zn8 125.6(2) . .
C96 O39 Zn5 124.2(2) . 2_666
C96 O40 Zn6 130.9(2) . 2_666
C88 O41 Zn6 127.8(2) . 2_666
C88 O42 Zn7 128.2(2) . 2_666
C110 N1 C113 123.0(3) . .
C110 N1 H1A 118.5 . .
C113 N1 H1A 118.5 . .
C130 N2 C92 120.7(5) . .
C130 N2 H2A 119.6 . .
C92 N2 H2A 119.6 . .
C100 N3 C147 119.9(4) . .
C100 N3 H3A 120.1 . .
C147 N3 H3A 120.1 . .
C84 N4 C164 121.9(5) . .
C84 N4 C300 115.6(6) . .
O4 C1 C6 124.3(3) . .
O4 C1 C2 122.6(3) . .
C6 C1 C2 113.2(3) . .
C3 C2 C1 122.7(3) . .
C3 C2 S1 115.0(2) . .
C1 C2 S1 122.1(2) . .
C2 C3 C4 122.6(3) . .
C2 C3 H3 118.7 . .
C4 C3 H3 118.7 . .
C5 C4 C3 116.2(3) . .
C5 C4 C7 123.1(3) . .
C3 C4 C7 120.7(3) . .
C4 C5 C6 122.2(3) . .
C4 C5 H5 118.9 . .
C6 C5 H5 118.9 . .
C5 C6 C1 123.1(3) . .
C5 C6 S2 114.0(2) . .
C1 C6 S2 122.8(2) . .
C8 C7 C10 110.5(4) . .
C8 C7 C9 108.8(3) . .
C10 C7 C9 107.4(4) . .
C8 C7 C4 109.0(3) . .
C10 C7 C4 111.5(3) . .
C9 C7 C4 109.6(3) . .
C7 C8 H8A 109.5 . .
C7 C8 H8AB 109.5 . .
H8A C8 H8AB 109.5 . .
C7 C8 H8AC 109.5 . .
H8A C8 H8AC 109.5 . .
H8AB C8 H8AC 109.5 . .
C7 C9 H9A 109.5 . .
C7 C9 H9AB 109.5 . .
H9A C9 H9AB 109.5 . .
C7 C9 H9AC 109.5 . .
H9A C9 H9AC 109.5 . .
H9AB C9 H9AC 109.5 . .
C7 C10 H10A 109.5 . .
C7 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
C7 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
O7 C11 C12 123.2(3) . .
O7 C11 C16 123.6(3) . .
C12 C11 C16 113.2(3) . .
C13 C12 C11 123.0(3) . .
C13 C12 S2 113.9(2) . .
C11 C12 S2 123.1(2) . .
C14 C13 C12 122.5(3) . .
C14 C13 H13 118.7 . .
C12 C13 H13 118.7 . .
C13 C14 C15 116.3(3) . .
C13 C14 C17 122.7(3) . .
C15 C14 C17 120.9(3) . .
C14 C15 C16 122.2(3) . .
C14 C15 H15 118.9 . .
C16 C15 H15 118.9 . .
C15 C16 C11 122.8(3) . .
C15 C16 S3 113.9(2) . .
C11 C16 S3 123.2(2) . .
C19 C17 C18 111.1(5) . .
C19 C17 C14 110.9(4) . .
C18 C17 C14 111.4(4) . .
C19 C17 C20 109.8(4) . .
C18 C17 C20 106.9(6) . .
C14 C17 C20 106.7(4) . .
C17 C18 H18A 109.5 . .
C17 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
C17 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
C17 C19 H19A 109.5 . .
C17 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
C17 C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
C17 C20 H20A 109.5 . .
C17 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
C17 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
O10 C21 C26 122.9(3) . .
O10 C21 C22 123.8(3) . .
C26 C21 C22 113.2(3) . .
C23 C22 C21 122.6(3) . .
C23 C22 S3 115.2(2) . .
C21 C22 S3 122.1(2) . .
C24 C23 C22 122.4(3) . .
C24 C23 H23 118.8 . .
C22 C23 H23 118.8 . .
C25 C24 C23 116.1(3) . .
C25 C24 C27 123.6(3) . .
C23 C24 C27 120.4(3) . .
C24 C25 C26 122.2(3) . .
C24 C25 H25 118.9 . .
C26 C25 H25 118.9 . .
C25 C26 C21 123.4(3) . .
C25 C26 S4 116.0(2) . .
C21 C26 S4 120.6(2) . .
C30 C27 C29 108.8(3) . .
C30 C27 C28 109.1(3) . .
C29 C27 C28 108.6(3) . .
C30 C27 C24 111.7(3) . .
C29 C27 C24 109.2(3) . .
C28 C27 C24 109.3(3) . .
C27 C28 H28A 109.5 . .
C27 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
C27 C28 H28C 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
C27 C29 H29A 109.5 . .
C27 C29 H29B 109.5 . .
H29A C29 H29B 109.5 . .
C27 C29 H29C 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
C27 C30 H30A 109.5 . .
C27 C30 H30B 109.5 . .
H30A C30 H30B 109.5 . .
C27 C30 H30C 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
O13 C31 C32 124.2(3) . .
O13 C31 C36 122.7(3) . .
C32 C31 C36 113.1(3) . .
C33 C32 C31 123.0(3) . .
C33 C32 S4 113.7(2) . .
C31 C32 S4 123.2(2) . .
C32 C33 C34 122.5(3) . .
C32 C33 H33 118.7 . .
C34 C33 H33 118.7 . .
C35 C34 C33 116.1(3) . .
C35 C34 C37 123.4(3) . .
C33 C34 C37 120.5(3) . .
C34 C35 C36 122.3(3) . .
C34 C35 H35 118.9 . .
C36 C35 H35 118.9 . .
C35 C36 C31 122.9(3) . .
C35 C36 S1 113.5(2) . .
C31 C36 S1 123.5(2) . .
C40 C37 C38 109.1(4) . .
C40 C37 C39 108.7(4) . .
C38 C37 C39 110.2(4) . .
C40 C37 C34 111.6(3) . .
C38 C37 C34 108.4(3) . .
C39 C37 C34 108.9(3) . .
C37 C38 H38A 109.5 . .
C37 C38 H38B 109.5 . .
H38A C38 H38B 109.5 . .
C37 C38 H38C 109.5 . .
H38A C38 H38C 109.5 . .
H38B C38 H38C 109.5 . .
C37 C39 H39A 109.5 . .
C37 C39 H39B 109.5 . .
H39A C39 H39B 109.5 . .
C37 C39 H39C 109.5 . .
H39A C39 H39C 109.5 . .
H39B C39 H39C 109.5 . .
C37 C40 H40A 109.5 . .
C37 C40 H40B 109.5 . .
H40A C40 H40B 109.5 . .
C37 C40 H40C 109.5 . .
H40A C40 H40C 109.5 . .
H40B C40 H40C 109.5 . .
O17 C41 C46 122.9(3) . .
O17 C41 C42 123.9(3) . .
C46 C41 C42 113.2(3) . .
C43 C42 C41 122.6(3) . .
C43 C42 S5 115.5(3) . .
C41 C42 S5 121.8(2) . .
C42 C43 C44 123.2(3) . .
C42 C43 H43 118.4 . .
C44 C43 H43 118.4 . .
C45 C44 C43 116.1(3) . .
C45 C44 C47 124.2(3) . .
C43 C44 C47 119.7(3) . .
C44 C45 C46 121.9(3) . .
C44 C45 H45 119.0 . .
C46 C45 H45 119.0 . .
C45 C46 C41 122.9(3) . .
C45 C46 S6 115.7(3) . .
C41 C46 S6 121.4(3) . .
C48 C47 C50 109.0(4) . .
C48 C47 C44 108.8(3) . .
C50 C47 C44 111.3(3) . .
C48 C47 C49 110.5(4) . .
C50 C47 C49 108.5(4) . .
C44 C47 C49 108.7(3) . .
C47 C48 H48A 109.5 . .
C47 C48 H48B 109.5 . .
H48A C48 H48B 109.5 . .
C47 C48 H48C 109.5 . .
H48A C48 H48C 109.5 . .
H48B C48 H48C 109.5 . .
C47 C49 H49A 109.5 . .
C47 C49 H49B 109.5 . .
H49A C49 H49B 109.5 . .
C47 C49 H49C 109.5 . .
H49A C49 H49C 109.5 . .
H49B C49 H49C 109.5 . .
C47 C50 H50A 109.5 . .
C47 C50 H50B 109.5 . .
H50A C50 H50B 109.5 . .
C47 C50 H50C 109.5 . .
H50A C50 H50C 109.5 . .
H50B C50 H50C 109.5 . .
O20 C51 C52 123.7(3) . .
O20 C51 C56 122.6(3) . .
C52 C51 C56 113.6(3) . .
C53 C52 C51 122.3(4) . .
C53 C52 S6 113.7(3) . .
C51 C52 S6 123.9(3) . .
C54 C53 C52 122.8(4) . .
C54 C53 H53 118.6 . .
C52 C53 H53 118.6 . .
C53 C54 C55 116.5(3) . .
C53 C54 C57 121.7(4) . .
C55 C54 C57 121.7(4) . .
C54 C55 C56 121.7(4) . .
C54 C55 H55 119.2 . .
C56 C55 H55 119.2 . .
C55 C56 C51 123.0(3) . .
C55 C56 S7 113.3(3) . .
C51 C56 S7 123.6(2) . .
C54 C57 C60 108.9(5) . .
C54 C57 C59 109.9(4) . .
C60 C57 C59 113.6(5) . .
C54 C57 C58 106.3(4) . .
C60 C57 C58 109.2(5) . .
C59 C57 C58 108.7(6) . .
C57 C58 H58A 109.5 . .
C57 C58 H58B 109.5 . .
H58A C58 H58B 109.5 . .
C57 C58 H58C 109.5 . .
H58A C58 H58C 109.5 . .
H58B C58 H58C 109.5 . .
C57 C59 H59A 109.5 . .
C57 C59 H59B 109.5 . .
H59A C59 H59B 109.5 . .
C57 C59 H59C 109.5 . .
H59A C59 H59C 109.5 . .
H59B C59 H59C 109.5 . .
C57 C60 H60A 109.5 . .
C57 C60 H60B 109.5 . .
H60A C60 H60B 109.5 . .
C57 C60 H60C 109.5 . .
H60A C60 H60C 109.5 . .
H60B C60 H60C 109.5 . .
O23 C61 C62 124.1(3) . .
O23 C61 C66 122.7(3) . .
C62 C61 C66 113.2(3) . .
C63 C62 C61 123.2(3) . .
C63 C62 S7 114.9(3) . .
C61 C62 S7 122.0(2) . .
C64 C63 C62 122.6(3) . .
C64 C63 H63 118.7 . .
C62 C63 H63 118.7 . .
C63 C64 C65 116.0(3) . .
C63 C64 C67 122.4(3) . .
C65 C64 C67 121.6(3) . .
C64 C65 C66 122.3(3) . .
C64 C65 H65 118.8 . .
C66 C65 H65 118.8 . .
C65 C66 C61 122.7(3) . .
C65 C66 S8 115.4(2) . .
C61 C66 S8 121.6(2) . .
C68 C67 C69 127.7(6) . .
C68 C67 C70' 121.6(6) . .
C68 C67 C64 113.5(4) . .
C69 C67 C64 110.1(5) . .
C70' C67 C64 115.7(5) . .
C68 C67 C69' 91.4(7) . .
C70' C67 C69' 103.7(8) . .
C64 C67 C69' 105.7(5) . .
C68 C67 C70 86.9(7) . .
C69 C67 C70 109.2(8) . .
C64 C67 C70 104.1(5) . .
C67 C68 H68A 109.5 . .
C67 C68 H68B 109.5 . .
H68A C68 H68B 109.5 . .
C67 C68 H68C 109.5 . .
H68A C68 H68C 109.5 . .
H68B C68 H68C 109.5 . .
C67 C69 H69A 109.5 . .
C67 C69 H69B 109.5 . .
H69A C69 H69B 109.5 . .
C67 C69 H69C 109.5 . .
H69A C69 H69C 109.5 . .
H69B C69 H69C 109.5 . .
C67 C70 H70A 109.5 . .
C67 C70 H70B 109.5 . .
H70A C70 H70B 109.5 . .
C67 C70 H70C 109.5 . .
H70A C70 H70C 109.5 . .
H70B C70 H70C 109.5 . .
C67 C69' H69D 109.5 . .
C67 C69' H69E 109.5 . .
H69D C69' H69E 109.5 . .
C67 C69' H69F 109.5 . .
H69D C69' H69F 109.5 . .
H69E C69' H69F 109.5 . .
C67 C70' H70D 109.5 . .
C67 C70' H70E 109.5 . .
H70D C70' H70E 109.5 . .
C67 C70' H70F 109.5 . .
H70D C70' H70F 109.5 . .
H70E C70' H70F 109.5 . .
O26 C71 C72 123.2(3) . .
O26 C71 C76 123.7(3) . .
C72 C71 C76 113.1(3) . .
C73 C72 C71 122.8(3) . .
C73 C72 S5 114.3(2) . .
C71 C72 S5 122.8(2) . .
C74 C73 C72 122.5(3) . .
C74 C73 H73 118.8 . .
C72 C73 H73 118.8 . .
C73 C74 C75 115.9(3) . .
C73 C74 C77 123.0(3) . .
C75 C74 C77 121.1(3) . .
C74 C75 C76 122.8(3) . .
C74 C75 H75 118.6 . .
C76 C75 H75 118.6 . .
C75 C76 C71 122.8(3) . .
C75 C76 S8 113.9(2) . .
C71 C76 S8 123.2(2) . .
C80 C77 C79 110.2(4) . .
C80 C77 C74 111.6(3) . .
C79 C77 C74 110.7(3) . .
C80 C77 C78 108.4(3) . .
C79 C77 C78 107.1(4) . .
C74 C77 C78 108.8(3) . .
C77 C78 H78A 109.5 . .
C77 C78 H78B 109.5 . .
H78A C78 H78B 109.5 . .
C77 C78 H78C 109.5 . .
H78A C78 H78C 109.5 . .
H78B C78 H78C 109.5 . .
C77 C79 H79A 109.5 . .
C77 C79 H79B 109.5 . .
H79A C79 H79B 109.5 . .
C77 C79 H79C 109.5 . .
H79A C79 H79C 109.5 . .
H79B C79 H79C 109.5 . .
C77 C80 H80A 109.5 . .
C77 C80 H80B 109.5 . .
H80A C80 H80B 109.5 . .
C77 C80 H80C 109.5 . .
H80A C80 H80C 109.5 . .
H80B C80 H80C 109.5 . .
O27 C81 O28 125.7(3) . .
O27 C81 C82 118.5(3) . .
O28 C81 C82 115.9(3) . .
C83 C82 C87 120.3(3) . .
C83 C82 C81 119.1(3) . .
C87 C82 C81 120.5(3) . .
C82 C83 C84 120.6(4) . .
C82 C83 H83 119.7 . .
C84 C83 H83 119.7 . .
N4 C84 C83 118.2(4) . .
N4 C84 C85 122.7(4) . .
C83 C84 C85 119.2(4) . .
C84 C85 C86 120.0(4) . .
C84 C85 H85 120.0 . .
C86 C85 H85 120.0 . .
C87 C86 C85 120.3(3) . .
C87 C86 C88 120.0(3) . .
C85 C86 C88 119.6(3) . .
C86 C87 C82 119.6(3) . .
C86 C87 H87 120.2 . .
C82 C87 H87 120.2 . .
O41 C88 O42 125.6(3) . .
O41 C88 C86 117.4(3) . .
O42 C88 C86 117.0(3) . .
O34 C89 O33 125.3(3) . .
O34 C89 C90 117.0(3) . .
O33 C89 C90 117.7(3) . .
C91 C90 C95 120.8(3) . .
C91 C90 C89 119.7(3) . .
C95 C90 C89 119.5(3) . .
C90 C91 C92 120.8(4) . .
C90 C91 H91 119.6 . .
C92 C91 H91 119.6 . .
N2 C92 C93 122.6(4) . .
N2 C92 C91 119.6(4) . .
C93 C92 C91 117.8(4) . .
C94 C93 C92 121.3(4) . .
C94 C93 H93 119.3 . .
C92 C93 H93 119.3 . .
C93 C94 C95 120.0(3) . .
C93 C94 C96 120.3(3) . .
C95 C94 C96 119.7(3) . .
C90 C95 C94 119.1(3) . .
C90 C95 H95 120.4 . .
C94 C95 H95 120.4 . .
O39 C96 O40 124.8(3) . .
O39 C96 C94 118.2(3) . .
O40 C96 C94 117.0(3) . .
O30 C97 O29 125.9(3) . .
O30 C97 C98 116.7(3) . .
O29 C97 C98 117.3(3) . .
C99 C98 C103 120.3(3) . .
C99 C98 C97 121.9(3) . .
C103 C98 C97 117.7(3) . .
C98 C99 C100 120.7(3) . .
C98 C99 H99 119.6 . .
C100 C99 H99 119.6 . .
N3 C100 C101 122.0(3) . .
N3 C100 C99 119.9(3) . .
C101 C100 C99 118.1(3) . .
C102 C101 C100 120.9(3) . .
C102 C101 H101 119.6 . .
C100 C101 H101 119.6 . .
C101 C102 C103 120.0(3) . .
C101 C102 C104 122.1(3) . .
C103 C102 C104 117.9(3) . .
C98 C103 C102 119.9(3) . .
C98 C103 H103 120.1 . .
C102 C103 H103 120.1 . .
O35 C104 O36 124.3(3) . .
O35 C104 C102 117.7(3) . .
O36 C104 C102 118.0(3) . .
O31 C105 O32 124.7(3) . .
O31 C105 C106 116.3(3) . .
O32 C105 C106 118.9(3) . .
C111 C106 C107 120.0(3) . .
C111 C106 C105 122.8(3) . .
C107 C106 C105 117.2(3) . .
C108 C107 C106 120.5(3) . .
C108 C107 H107 119.8 . .
C106 C107 H107 119.8 . .
C109 C108 C107 119.3(3) . .
C109 C108 C112 120.9(3) . .
C107 C108 C112 119.9(3) . .
C108 C109 C110 121.5(3) . .
C108 C109 H109 119.2 . .
C110 C109 H109 119.2 . .
N1 C110 C111 124.6(4) . .
N1 C110 C109 117.6(3) . .
C111 C110 C109 117.7(3) . .
C106 C111 C110 121.0(3) . .
C106 C111 H111 119.5 . .
C110 C111 H111 119.5 . .
O37 C112 O38 125.6(3) . .
O37 C112 C108 117.0(3) . .
O38 C112 C108 117.4(3) . .
N1 C113 C114 115.2(5) . .
N1 C113 H11A 108.5 . .
C114 C113 H11A 108.5 . .
N1 C113 H11B 108.5 . .
C114 C113 H11B 108.5 . .
H11A C113 H11B 107.5 . .
C115 C114 C119 121.9(5) . .
C115 C114 C113 119.0(4) . .
C119 C114 C113 119.1(4) . .
C116 C115 C114 120.2(4) . .
C116 C115 H115 119.9 . .
C114 C115 H115 119.9 . .
C117 C116 C115 121.3(5) . .
C117 C116 H116 119.4 . .
C115 C116 H116 119.4 . .
C116 C117 C118 120.3(5) . .
C116 C117 C128 122.4(5) . .
C118 C117 C128 117.3(4) . .
C120 C118 C117 122.4(5) . .
C120 C118 C119 118.0(4) . .
C117 C118 C119 119.6(4) . .
C114 C119 C126 122.9(4) . .
C114 C119 C118 116.7(4) . .
C126 C119 C118 120.4(4) . .
C125 C120 C118 120.9(4) . .
C125 C120 C121 120.6(4) . .
C118 C120 C121 118.5(4) . .
C122 C121 C129 125.3(5) . .
C122 C121 C120 118.0(5) . .
C129 C121 C120 116.8(5) . .
C121 C122 C123 122.4(6) . .
C121 C122 H122 118.8 . .
C123 C122 H122 118.8 . .
C124 C123 C122 120.6(5) . .
C124 C123 H123 119.7 . .
C122 C123 H123 119.7 . .
C123 C124 C125 120.0(5) . .
C123 C124 H124 120.0 . .
C125 C124 H124 120.0 . .
C120 C125 C127 119.9(4) . .
C120 C125 C124 118.5(4) . .
C127 C125 C124 121.7(4) . .
C127 C126 C119 119.4(5) . .
C127 C126 H126 120.3 . .
C119 C126 H126 120.3 . .
C126 C127 C125 121.5(4) . .
C126 C127 H127 119.3 . .
C125 C127 H127 119.3 . .
C129 C128 C117 120.3(5) . .
C129 C128 H128 119.9 . .
C117 C128 H128 119.9 . .
C128 C129 C121 124.7(6) . .
C128 C129 H129 117.6 . .
C121 C129 H129 117.6 . .
N2 C130 C131 113.2(8) . .
N2 C130 H13A 108.9 . .
C131 C130 H13A 108.9 . .
N2 C130 H13B 108.9 . .
C131 C130 H13B 108.9 . .
H13A C130 H13B 107.8 . .
C136 C131 C132 118.7(9) . .
C136 C131 C130 120.9(10) . .
C132 C131 C130 120.1(11) . .
C131 C132 C133 125.6(11) . .
C131 C132 H132 117.2 . .
C133 C132 H132 117.2 . .
C134 C133 C132 114.2(12) . .
C134 C133 H133 122.9 . .
C132 C133 H133 122.9 . .
C133 C134 C145 115.5(11) . .
C133 C134 C135 122.0(8) . .
C145 C134 C135 121.3(10) . .
C137 C135 C134 120.4(8) . .
C137 C135 C136 118.2(10) . .
C134 C135 C136 121.2(9) . .
C131 C136 C143 120.1(10) . .
C131 C136 C135 116.8(10) . .
C143 C136 C135 123.1(11) . .
C135 C137 C138 118.4(11) . .
C135 C137 C142 117.6(11) . .
C138 C137 C142 123.2(11) . .
C139 C138 C146 119.6(13) . .
C139 C138 C137 122.8(14) . .
C146 C138 C137 117.5(11) . .
C140 C139 C138 110.7(15) . .
C140 C139 H139 124.7 . .
C138 C139 H139 124.7 . .
C139 C140 C141 127.4(17) . .
C139 C140 H140 116.3 . .
C141 C140 H140 116.3 . .
C140 C141 C142 118.2(15) . .
C140 C141 H141 120.9 . .
C142 C141 H141 120.9 . .
C144 C142 C141 127.9(16) . .
C144 C142 C137 119.6(14) . .
C141 C142 C137 111.5(13) . .
C144 C143 C136 115.0(14) . .
C144 C143 H143 122.5 . .
C136 C143 H143 122.5 . .
C143 C144 C142 124.6(16) . .
C143 C144 H144 117.7 . .
C142 C144 H144 117.7 . .
C146 C145 C134 117.2(13) . .
C146 C145 H145 121.4 . .
C134 C145 H145 121.4 . .
C145 C146 C138 125.0(12) . .
C145 C146 H146 117.5 . .
C138 C146 H146 117.5 . .
N3 C147 C148 110.1(5) . .
N3 C147 H14A 109.6 . .
C148 C147 H14A 109.6 . .
N3 C147 H14B 109.6 . .
C148 C147 H14B 109.6 . .
H14A C147 H14B 108.2 . .
C149 C148 C153 118.7(6) . .
C149 C148 C147 118.4(6) . .
C153 C148 C147 122.8(5) . .
C148 C149 C150 122.4(8) . .
C148 C149 H149 118.8 . .
C150 C149 H149 118.8 . .
C151 C150 C149 119.7(8) . .
C151 C150 H150 120.2 . .
C149 C150 H150 120.2 . .
C150 C151 C162 120.6(9) . .
C150 C151 C152 119.6(7) . .
C162 C151 C152 119.7(8) . .
C154 C152 C153 121.4(7) . .
C154 C152 C151 119.8(7) . .
C153 C152 C151 118.8(6) . .
C160 C153 C152 120.4(6) . .
C160 C153 C148 119.7(6) . .
C152 C153 C148 119.8(5) . .
C152 C154 C159 116.9(7) . .
C152 C154 C155 119.5(8) . .
C159 C154 C155 123.6(8) . .
C156 C155 C163 122.8(11) . .
C156 C155 C154 120.4(11) . .
C163 C155 C154 116.8(9) . .
C155 C156 C157 113.3(13) . .
C155 C156 H156 123.4 . .
C157 C156 H156 123.4 . .
C156 C157 C158 123.7(12) . .
C156 C157 H157 118.2 . .
C158 C157 H157 118.2 . .
C157 C158 C159 119.5(11) . .
C157 C158 H158 120.3 . .
C159 C158 H158 120.3 . .
C158 C159 C161 127.5(9) . .
C158 C159 C154 112.2(9) . .
C161 C159 C154 120.0(7) . .
C161 C160 C153 118.9(7) . .
C161 C160 H160 120.5 . .
C153 C160 H160 120.5 . .
C160 C161 C159 122.1(7) . .
C160 C161 H161 119.0 . .
C159 C161 H161 119.0 . .
C163 C162 C151 119.8(11) . .
C163 C162 H162 120.1 . .
C151 C162 H162 120.1 . .
C162 C163 C155 124.2(11) . .
C162 C163 H163 117.9 . .
C155 C163 H163 117.9 . .
C165 C164 N4 111.7(8) . .
C165 C164 H16A 109.3 . .
N4 C164 H16A 109.3 . .
C165 C164 H16B 109.3 . .
N4 C164 H16B 109.3 . .
H16A C164 H16B 107.9 . .
C166 C165 C170 116.2(9) . .
C166 C165 C164 120.6(11) . .
C170 C165 C164 123.1(11) . .
C165 C166 C167 126.6(11) . .
C165 C166 H166 116.7 . .
C167 C166 H166 116.7 . .
C168 C167 C166 116.9(13) . .
C168 C167 H167 121.6 . .
C166 C167 H167 121.6 . .
C167 C168 C169 121.3(12) . .
C167 C168 C179 119.3(13) . .
C169 C168 C179 119.1(12) . .
C171 C169 C168 120.8(9) . .
C171 C169 C170 119.1(9) . .
C168 C169 C170 120.1(10) . .
C177 C170 C165 121.8(12) . .
C177 C170 C169 119.7(11) . .
C165 C170 C169 118.5(11) . .
C169 C171 C176 118.1(10) . .
C169 C171 C172 118.9(11) . .
C176 C171 C172 122.9(12) . .
C173 C172 C180 121.0(15) . .
C173 C172 C171 120.9(14) . .
C180 C172 C171 117.0(13) . .
C172 C173 C174 115.2(14) . .
C172 C173 H173 122.4 . .
C174 C173 H173 122.4 . .
C173 C174 C175 127.8(16) . .
C173 C174 H174 116.1 . .
C175 C174 H174 116.1 . .
C174 C175 C176 117.9(16) . .
C174 C175 H175 121.0 . .
C176 C175 H175 121.0 . .
C178 C176 C175 122.4(14) . .
C178 C176 C171 122.3(13) . .
C175 C176 C171 115.2(13) . .
C178 C177 C170 122.5(12) . .
C178 C177 H177 118.8 . .
C170 C177 H177 118.8 . .
C177 C178 C176 118.2(15) . .
C177 C178 H178 120.9 . .
C176 C178 H178 120.9 . .
C180 C179 C168 119.4(15) . .
C180 C179 H179 120.3 . .
C168 C179 H179 120.3 . .
C179 C180 C172 122.2(15) . .
C179 C180 H180 118.9 . .
C172 C180 H180 118.9 . .
C301 C300 N4 109.9(8) . .
C301 C300 H30D 109.7 . .
N4 C300 H30D 109.7 . .
C301 C300 H30E 109.7 . .
N4 C300 H30E 109.7 . .
H30D C300 H30E 108.2 . .
C302 C301 C306 119.4(9) . .
C302 C301 C300 120.7(11) . .
C306 C301 C300 119.9(11) . .
C301 C302 C303 123.8(10) . .
C301 C302 H302 118.1 . .
C303 C302 H302 118.1 . .
C304 C303 C302 117.4(11) . .
C304 C303 H303 121.3 . .
C302 C303 H303 121.3 . .
C303 C304 C315 118.3(12) . .
C303 C304 C305 122.3(10) . .
C315 C304 C305 119.4(11) . .
C307 C305 C306 120.3(9) . .
C307 C305 C304 120.4(8) . .
C306 C305 C304 119.3(9) . .
C301 C306 C305 117.8(10) . .
C301 C306 C313 123.1(10) . .
C305 C306 C313 119.0(11) . .
C305 C307 C312 118.6(10) . .
C305 C307 C308 119.6(10) . .
C312 C307 C308 120.7(11) . .
C309 C308 C316 123.4(12) . .
C309 C308 C307 120.6(14) . .
C316 C308 C307 114.7(12) . .
C308 C309 C310 118.5(14) . .
C308 C309 H309 120.8 . .
C310 C309 H309 120.8 . .
C309 C310 C311 123.3(14) . .
C309 C310 H310 118.4 . .
C311 C310 H310 118.4 . .
C310 C311 C312 120.6(12) . .
C310 C311 H311 119.7 . .
C312 C311 H311 119.7 . .
C314 C312 C307 117.5(12) . .
C314 C312 C311 126.6(13) . .
C307 C312 C311 115.2(12) . .
C314 C313 C306 118.7(12) . .
C314 C313 H313 120.6 . .
C306 C313 H313 120.6 . .
C313 C314 C312 124.4(13) . .
C313 C314 H314 117.8 . .
C312 C314 H314 117.8 . .
C316 C315 C304 118.7(13) . .
C316 C315 H315 120.7 . .
C304 C315 H315 120.7 . .
C315 C316 C308 125.7(12) . .
C315 C316 H316 117.2 . .
C308 C316 H316 117.2 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O27 2.019(2) .
Zn1 O34 2.022(2) .
Zn1 O13 2.111(2) .
Zn1 O2 2.114(2) .
Zn1 O4 2.139(2) .
Zn1 O1 2.152(2) .
Zn1 Zn4 3.0297(5) .
Zn1 Zn2 3.0392(5) .
Zn2 O28 1.990(2) .
Zn2 O29 2.009(2) .
Zn2 O7 2.081(2) .
Zn2 O5 2.089(2) .
Zn2 O4 2.104(2) .
Zn2 O1 2.357(2) .
Zn2 Zn3 3.0094(5) .
Zn3 O31 2.021(2) .
Zn3 O30 2.024(2) .
Zn3 O7 2.075(2) .
Zn3 O10 2.093(2) .
Zn3 O1 2.127(2) .
Zn3 O8 2.130(2) .
Zn3 Zn4 2.9889(5) .
Zn4 O33 2.020(2) .
Zn4 O32 2.030(2) .
Zn4 O11 2.092(2) .
Zn4 O13 2.094(2) .
Zn4 O1 2.208(2) .
Zn4 O10 2.221(2) .
Zn5 O35 1.988(2) .
Zn5 O39 2.048(2) 2_666
Zn5 O17 2.095(2) .
Zn5 O15 2.104(2) .
Zn5 O26 2.123(2) .
Zn5 O14 2.255(2) .
Zn5 Zn6 2.9923(6) .
Zn5 Zn8 3.0207(5) .
Zn6 O40 2.007(3) 2_666
Zn6 O41 2.018(2) 2_666
Zn6 O20 2.082(2) .
Zn6 O18 2.107(2) .
Zn6 O14 2.153(2) .
Zn6 O17 2.193(2) .
Zn6 Zn7 3.0116(5) .
Zn7 O42 1.995(2) 2_666
Zn7 O37 2.013(2) .
Zn7 O20 2.094(2) .
Zn7 O21 2.095(2) .
Zn7 O23 2.109(2) .
Zn7 O14 2.262(2) .
Zn7 Zn8 2.9985(5) .
Zn8 O38 2.033(2) .
Zn8 O36 2.036(2) .
Zn8 O26 2.069(2) .
Zn8 O24 2.130(2) .
Zn8 O14 2.131(2) .
Zn8 O23 2.148(2) .
S1 O3 1.434(2) .
S1 O2 1.457(2) .
S1 C2 1.760(3) .
S1 C36 1.765(3) .
S2 O6 1.432(2) .
S2 O5 1.459(2) .
S2 C6 1.765(3) .
S2 C12 1.768(3) .
S3 O9 1.434(2) .
S3 O8 1.458(2) .
S3 C22 1.761(3) .
S3 C16 1.767(3) .
S4 O12 1.432(2) .
S4 O11 1.462(2) .
S4 C26 1.763(3) .
S4 C32 1.774(3) .
S5 O16 1.436(3) .
S5 O15 1.460(2) .
S5 C42 1.766(3) .
S5 C72 1.768(3) .
S6 O19 1.435(3) .
S6 O18 1.453(3) .
S6 C52 1.763(4) .
S6 C46 1.769(4) .
S7 O22 1.431(3) .
S7 O21 1.458(2) .
S7 C62 1.766(3) .
S7 C56 1.767(4) .
S8 O25 1.434(2) .
S8 O24 1.456(2) .
S8 C66 1.755(3) .
S8 C76 1.765(3) .
O4 C1 1.301(4) .
O7 C11 1.301(4) .
O10 C21 1.297(4) .
O13 C31 1.305(3) .
O17 C41 1.306(4) .
O20 C51 1.296(4) .
O23 C61 1.305(4) .
O26 C71 1.305(4) .
O27 C81 1.245(4) .
O28 C81 1.253(4) .
O29 C97 1.257(4) .
O30 C97 1.252(4) .
O31 C105 1.250(4) .
O32 C105 1.266(4) .
O33 C89 1.266(4) .
O34 C89 1.255(4) .
O35 C104 1.261(4) .
O36 C104 1.271(4) .
O37 C112 1.248(4) .
O38 C112 1.255(4) .
O39 C96 1.253(4) .
O40 C96 1.257(4) .
O41 C88 1.252(4) .
O42 C88 1.254(4) .
N1 C110 1.372(5) .
N1 C113 1.442(5) .
N1 H1A 0.8800 .
N2 C130 1.361(10) .
N2 C92 1.390(6) .
N2 H2A 0.8800 .
N3 C100 1.392(5) .
N3 C147 1.469(6) .
N3 H3A 0.8800 .
N4 C84 1.383(6) .
N4 C164 1.522(10) .
N4 C300 1.612(13) .
C1 C6 1.419(4) .
C1 C2 1.432(4) .
C2 C3 1.387(4) .
C3 C4 1.394(5) .
C3 H3 0.9500 .
C4 C5 1.382(5) .
C4 C7 1.536(4) .
C5 C6 1.401(4) .
C5 H5 0.9500 .
C7 C8 1.519(5) .
C7 C10 1.519(6) .
C7 C9 1.532(6) .
C8 H8A 0.9800 .
C8 H8AB 0.9800 .
C8 H8AC 0.9800 .
C9 H9A 0.9800 .
C9 H9AB 0.9800 .
C9 H9AC 0.9800 .
C10 H10A 0.9800 .
C10 H10B 0.9800 .
C10 H10C 0.9800 .
C11 C12 1.420(4) .
C11 C16 1.430(4) .
C12 C13 1.393(4) .
C13 C14 1.383(5) .
C13 H13 0.9500 .
C14 C15 1.388(5) .
C14 C17 1.531(5) .
C15 C16 1.394(4) .
C15 H15 0.9500 .
C17 C19 1.470(6) .
C17 C18 1.516(7) .
C17 C20 1.556(8) .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C18 H18C 0.9800 .
C19 H19A 0.9800 .
C19 H19B 0.9800 .
C19 H19C 0.9800 .
C20 H20A 0.9800 .
C20 H20B 0.9800 .
C20 H20C 0.9800 .
C21 C26 1.415(4) .
C21 C22 1.428(4) .
C22 C23 1.397(4) .
C23 C24 1.395(5) .
C23 H23 0.9500 .
C24 C25 1.384(5) .
C24 C27 1.538(4) .
C25 C26 1.400(4) .
C25 H25 0.9500 .
C27 C30 1.522(5) .
C27 C29 1.527(5) .
C27 C28 1.535(5) .
C28 H28A 0.9800 .
C28 H28B 0.9800 .
C28 H28C 0.9800 .
C29 H29A 0.9800 .
C29 H29B 0.9800 .
C29 H29C 0.9800 .
C30 H30A 0.9800 .
C30 H30B 0.9800 .
C30 H30C 0.9800 .
C31 C32 1.418(4) .
C31 C36 1.423(4) .
C32 C33 1.387(4) .
C33 C34 1.389(5) .
C33 H33 0.9500 .
C34 C35 1.378(5) .
C34 C37 1.532(4) .
C35 C36 1.397(4) .
C35 H35 0.9500 .
C37 C40 1.521(6) .
C37 C38 1.530(6) .
C37 C39 1.531(6) .
C38 H38A 0.9800 .
C38 H38B 0.9800 .
C38 H38C 0.9800 .
C39 H39A 0.9800 .
C39 H39B 0.9800 .
C39 H39C 0.9800 .
C40 H40A 0.9800 .
C40 H40B 0.9800 .
C40 H40C 0.9800 .
C41 C46 1.415(5) .
C41 C42 1.422(5) .
C42 C43 1.379(4) .
C43 C44 1.383(5) .
C43 H43 0.9500 .
C44 C45 1.376(5) .
C44 C47 1.533(5) .
C45 C46 1.407(5) .
C45 H45 0.9500 .
C47 C48 1.521(6) .
C47 C50 1.523(6) .
C47 C49 1.534(6) .
C48 H48A 0.9800 .
C48 H48B 0.9800 .
C48 H48C 0.9800 .
C49 H49A 0.9800 .
C49 H49B 0.9800 .
C49 H49C 0.9800 .
C50 H50A 0.9800 .
C50 H50B 0.9800 .
C50 H50C 0.9800 .
C51 C52 1.420(5) .
C51 C56 1.421(5) .
C52 C53 1.402(5) .
C53 C54 1.377(6) .
C53 H53 0.9500 .
C54 C55 1.393(6) .
C54 C57 1.544(6) .
C55 C56 1.401(5) .
C55 H55 0.9500 .
C57 C60 1.575(8) .
C57 C59 1.592(9) .
C57 C58 1.594(8) .
C58 H58A 0.9800 .
C58 H58B 0.9800 .
C58 H58C 0.9800 .
C59 H59A 0.9800 .
C59 H59B 0.9800 .
C59 H59C 0.9800 .
C60 H60A 0.9800 .
C60 H60B 0.9800 .
C60 H60C 0.9800 .
C61 C62 1.418(5) .
C61 C66 1.427(4) .
C62 C63 1.386(5) .
C63 C64 1.385(5) .
C63 H63 0.9500 .
C64 C65 1.387(5) .
C64 C67 1.529(5) .
C65 C66 1.396(5) .
C65 H65 0.9500 .
C67 C68 1.430(7) .
C67 C69 1.447(12) .
C67 C70' 1.485(10) .
C67 C69' 1.672(11) .
C67 C70 1.675(13) .
C68 H68A 0.9800 .
C68 H68B 0.9800 .
C68 H68C 0.9800 .
C69 H69A 0.9800 .
C69 H69B 0.9800 .
C69 H69C 0.9800 .
C70 H70A 0.9800 .
C70 H70B 0.9800 .
C70 H70C 0.9800 .
C69' H69D 0.9800 .
C69' H69E 0.9800 .
C69' H69F 0.9800 .
C70' H70D 0.9800 .
C70' H70E 0.9800 .
C70' H70F 0.9800 .
C71 C72 1.418(4) .
C71 C76 1.428(4) .
C72 C73 1.402(4) .
C73 C74 1.382(5) .
C73 H73 0.9500 .
C74 C75 1.384(5) .
C74 C77 1.541(4) .
C75 C76 1.387(4) .
C75 H75 0.9500 .
C77 C80 1.506(5) .
C77 C79 1.513(5) .
C77 C78 1.548(6) .
C78 H78A 0.9800 .
C78 H78B 0.9800 .
C78 H78C 0.9800 .
C79 H79A 0.9800 .
C79 H79B 0.9800 .
C79 H79C 0.9800 .
C80 H80A 0.9800 .
C80 H80B 0.9800 .
C80 H80C 0.9800 .
C81 C82 1.502(4) .
C82 C83 1.380(5) .
C82 C87 1.385(5) .
C83 C84 1.387(6) .
C83 H83 0.9500 .
C84 C85 1.392(6) .
C85 C86 1.393(5) .
C85 H85 0.9500 .
C86 C87 1.383(5) .
C86 C88 1.501(5) .
C87 H87 0.9500 .
C89 C90 1.500(5) .
C90 C91 1.378(5) .
C90 C95 1.393(5) .
C91 C92 1.405(6) .
C91 H91 0.9500 .
C92 C93 1.401(6) .
C93 C94 1.385(6) .
C93 H93 0.9500 .
C94 C95 1.394(5) .
C94 C96 1.497(5) .
C95 H95 0.9500 .
C97 C98 1.499(4) .
C98 C99 1.383(5) .
C98 C103 1.384(5) .
C99 C100 1.412(5) .
C99 H99 0.9500 .
C100 C101 1.399(5) .
C101 C102 1.388(5) .
C101 H101 0.9500 .
C102 C103 1.394(5) .
C102 C104 1.490(5) .
C103 H103 0.9500 .
C105 C106 1.497(4) .
C106 C111 1.388(5) .
C106 C107 1.390(4) .
C107 C108 1.388(5) .
C107 H107 0.9500 .
C108 C109 1.378(5) .
C108 C112 1.503(4) .
C109 C110 1.419(5) .
C109 H109 0.9500 .
C110 C111 1.391(5) .
C111 H111 0.9500 .
C113 C114 1.517(7) .
C113 H11A 0.9900 .
C113 H11B 0.9900 .
C114 C115 1.385(6) .
C114 C119 1.402(5) .
C115 C116 1.377(7) .
C115 H115 0.9500 .
C116 C117 1.362(6) .
C116 H116 0.9500 .
C117 C118 1.414(6) .
C117 C128 1.433(7) .
C118 C120 1.411(6) .
C118 C119 1.453(6) .
C119 C126 1.432(6) .
C120 C125 1.404(6) .
C120 C121 1.432(7) .
C121 C122 1.367(7) .
C121 C129 1.425(7) .
C122 C123 1.391(8) .
C122 H122 0.9500 .
C123 C124 1.362(7) .
C123 H123 0.9500 .
C124 C125 1.433(6) .
C124 H124 0.9500 .
C125 C127 1.425(6) .
C126 C127 1.367(5) .
C126 H126 0.9500 .
C127 H127 0.9500 .
C128 C129 1.319(7) .
C128 H128 0.9500 .
C129 H129 0.9500 .
C130 C131 1.480(10) .
C130 H13A 0.9900 .
C130 H13B 0.9900 .
C131 C136 1.404(11) .
C131 C132 1.412(12) .
C132 C133 1.449(11) .
C132 H132 0.9500 .
C133 C134 1.375(12) .
C133 H133 0.9500 .
C134 C145 1.423(10) .
C134 C135 1.434(11) .
C135 C137 1.404(11) .
C135 C136 1.474(9) .
C136 C143 1.429(13) .
C137 C138 1.445(12) .
C137 C142 1.449(13) .
C138 C139 1.363(13) .
C138 C146 1.443(13) .
C139 C140 1.359(15) .
C139 H139 0.9500 .
C140 C141 1.415(14) .
C140 H140 0.9500 .
C141 C142 1.444(14) .
C141 H141 0.9500 .
C142 C144 1.404(14) .
C143 C144 1.377(14) .
C143 H143 0.9500 .
C144 H144 0.9500 .
C145 C146 1.339(13) .
C145 H145 0.9500 .
C146 H146 0.9500 .
C147 C148 1.502(8) .
C147 H14A 0.9900 .
C147 H14B 0.9900 .
C148 C149 1.366(8) .
C148 C153 1.426(7) .
C149 C150 1.409(10) .
C149 H149 0.9500 .
C150 C151 1.385(11) .
C150 H150 0.9500 .
C151 C162 1.444(11) .
C151 C152 1.445(9) .
C152 C154 1.416(9) .
C152 C153 1.421(8) .
C153 C160 1.416(7) .
C154 C159 1.441(11) .
C154 C155 1.466(11) .
C155 C156 1.339(12) .
C155 C163 1.453(13) .
C156 C157 1.400(13) .
C156 H156 0.9500 .
C157 C158 1.407(12) .
C157 H157 0.9500 .
C158 C159 1.429(11) .
C158 H158 0.9500 .
C159 C161 1.431(11) .
C160 C161 1.368(9) .
C160 H160 0.9500 .
C161 H161 0.9500 .
C162 C163 1.325(12) .
C162 H162 0.9500 .
C163 H163 0.9500 .
C164 C165 1.475(10) .
C164 H16A 0.9900 .
C164 H16B 0.9900 .
C165 C166 1.377(13) .
C165 C170 1.428(13) .
C166 C167 1.390(12) .
C166 H166 0.9500 .
C167 C168 1.350(14) .
C167 H167 0.9500 .
C168 C169 1.418(13) .
C168 C179 1.442(14) .
C169 C171 1.414(11) .
C169 C170 1.436(12) .
C170 C177 1.404(13) .
C171 C176 1.426(14) .
C171 C172 1.444(13) .
C172 C173 1.350(14) .
C172 C180 1.440(16) .
C173 C174 1.387(15) .
C173 H173 0.9500 .
C174 C175 1.393(15) .
C174 H174 0.9500 .
C175 C176 1.422(15) .
C175 H175 0.9500 .
C176 C178 1.413(14) .
C177 C178 1.359(14) .
C177 H177 0.9500 .
C178 H178 0.9500 .
C179 C180 1.346(15) .
C179 H179 0.9500 .
C180 H180 0.9500 .
C300 C301 1.484(11) .
C300 H30D 0.9900 .
C300 H30E 0.9900 .
C301 C302 1.384(12) .
C301 C306 1.422(13) .
C302 C303 1.394(13) .
C302 H302 0.9500 .
C303 C304 1.360(13) .
C303 H303 0.9500 .
C304 C315 1.432(14) .
C304 C305 1.433(13) .
C305 C307 1.419(11) .
C305 C306 1.423(10) .
C306 C313 1.429(13) .
C307 C312 1.433(14) .
C307 C308 1.461(13) .
C308 C309 1.359(14) .
C308 C316 1.439(15) .
C309 C310 1.380(15) .
C309 H309 0.9500 .
C310 C311 1.405(14) .
C310 H310 0.9500 .
C311 C312 1.444(13) .
C311 H311 0.9500 .
C312 C314 1.390(15) .
C313 C314 1.353(14) .
C313 H313 0.9500 .
C314 H314 0.9500 .
C315 C316 1.334(14) .
C315 H315 0.9500 .
C316 H316 0.9500 .
