# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 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_compound-1
_database_code_depnum_ccdc_archive 'CCDC 1943918'
_audit_update_record             
;
2019-09-09 deposited with the CCDC.	2019-09-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C140 H166 Cu4 N10 O52 Si W12'
_chemical_formula_weight         5309.27

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -0.8490 6.8722 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'

_cell_length_a                   11.9741(6)
_cell_length_b                   12.1625(8)
_cell_length_c                   28.3572(14)
_cell_angle_alpha                85.192(5)
_cell_angle_beta                 88.211(4)
_cell_angle_gamma                72.490(5)
_cell_volume                     3924.5(4)
_cell_formula_units_Z            1
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    6101
_cell_measurement_theta_min      2.9721
_cell_measurement_theta_max      29.2643

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.246
_exptl_crystal_F_000             2510
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    9.373
_shelx_estimated_absorpt_T_min   0.117
_shelx_estimated_absorpt_T_max   0.256
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.1174
_exptl_absorpt_correction_T_max  0.2558
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini ultra'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            24870
_diffrn_reflns_av_unetI/netI     0.1522
_diffrn_reflns_av_R_equivalents  0.0965
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         2.978
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        24.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             13779
_reflns_number_gt                8451
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'Bruker FRAMBO'
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted 
R-factor wR and goodness of fit S are based on F², conventional 
R-factors R are based on F, with F set to zero for negative F². 
The threshold expression of F² > 2σ(F²) is used only for 
calculating R-factors(gt) etc. and is not relevant to the choice 
of reflections for refinement.  R-factors based on F² are 
statistically about twice as large as those based on F, and 
R-factors based on ALL data will be even larger.

The anisotropic displacement ellipsoids of C43, C44, C45, C50,
C62, C63, O11, C6, C65, O17, O6, C17, C46, O15, O14, Si1, O28,
O16, O27, C31, C72, O7, C30, C19, C68, O12, O24, C12 and C29
atoms were rather elongated, which led us to use 
the ISOR restraints.
;
_PLAT242                         
;
PROBLEM: Low 'MainMol' Ueq as Compared to Neighbors of   C39 Check
RESPONSE: The alert comes from the vibration of tertbutyl groups. 
;
_PLAT342                         
;
PROBLEM: Low Bond Precison on C-C Bonds      0.0311 Ang.
RESPONSE: The alert is generated because of the moderate data
quality and the vibration of tertbutyl groups. 
;


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1267P)²+14.2173P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.00152(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         13779
_refine_ls_number_parameters     999
_refine_ls_number_restraints     180
_refine_ls_R_factor_all          0.1348
_refine_ls_R_factor_gt           0.0951
_refine_ls_wR_factor_ref         0.2706
_refine_ls_wR_factor_gt          0.2397
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_restrained_S_all      1.047
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
Cu1 Cu 1.0787(3) 0.9416(3) 0.77937(10) 0.0626(8) Uani 1 1 d . . . . .
Cu2 Cu 0.4428(3) 0.3554(3) 0.99557(8) 0.0684(9) Uani 1 1 d . . . . .
C1 C 0.237(3) 0.398(3) 0.6005(11) 0.115(13) Uani 1 1 d . . . . .
H1A H 0.245847 0.474469 0.595476 0.173 Uiso 1 1 calc R U . . .
H1B H 0.205435 0.379929 0.572575 0.173 Uiso 1 1 calc R U . . .
H1C H 0.185221 0.396087 0.626768 0.173 Uiso 1 1 calc R U . . .
C2 C 0.351(3) 0.190(3) 0.6192(11) 0.100(11) Uani 1 1 d . . . . .
H2A H 0.427752 0.139138 0.625678 0.150 Uiso 1 1 calc R U . . .
H2B H 0.300138 0.185031 0.645792 0.150 Uiso 1 1 calc R U . . .
H2C H 0.320352 0.168873 0.591600 0.150 Uiso 1 1 calc R U . . .
C3 C 0.431(3) 0.330(3) 0.5685(8) 0.094(10) Uani 1 1 d . . . . .
H3A H 0.430535 0.409695 0.565248 0.141 Uiso 1 1 calc R U . . .
H3B H 0.510063 0.281259 0.573273 0.141 Uiso 1 1 calc R U . . .
H3C H 0.400475 0.311918 0.540326 0.141 Uiso 1 1 calc R U . . .
C4 C 0.356(2) 0.311(2) 0.6110(8) 0.058(6) Uani 1 1 d . . . . .
C5 C 0.4117(19) 0.3365(18) 0.6554(6) 0.046(5) Uani 1 1 d . . . . .
C6 C 0.3436(19) 0.4244(17) 0.6860(6) 0.045(5) Uani 1 1 d . U . . .
H6 H 0.267123 0.467215 0.678195 0.054 Uiso 1 1 calc R U . . .
C7 C 0.3924(15) 0.4422(17) 0.7251(6) 0.037(5) Uani 1 1 d . . . . .
C8 C 0.5040(19) 0.3846(15) 0.7381(5) 0.040(5) Uani 1 1 d . . . . .
C9 C 0.5795(17) 0.3041(15) 0.7072(5) 0.037(5) Uani 1 1 d . . . . .
C10 C 0.5222(18) 0.2814(16) 0.6676(7) 0.043(5) Uani 1 1 d . . . . .
H10 H 0.564994 0.224017 0.648746 0.052 Uiso 1 1 calc R U . . .
C11 C 0.7060(19) 0.2508(16) 0.7149(6) 0.045(5) Uani 1 1 d . . . . .
H11A H 0.727165 0.170688 0.707519 0.053 Uiso 1 1 calc R U . . .
H11B H 0.722551 0.251629 0.748161 0.053 Uiso 1 1 calc R U . . .
C12 C 0.7810(17) 0.3107(15) 0.6857(6) 0.035(4) Uani 1 1 d . U . . .
C13 C 0.8169(17) 0.397(2) 0.7040(6) 0.048(6) Uani 1 1 d . . . . .
C14 C 0.8707(15) 0.4678(16) 0.6753(6) 0.035(4) Uani 1 1 d . . . . .
C15 C 0.8824(18) 0.4428(18) 0.6276(6) 0.046(5) Uani 1 1 d . . . . .
H15 H 0.915125 0.488754 0.607184 0.055 Uiso 1 1 calc R U . . .
C16 C 0.8509(17) 0.3594(16) 0.6087(5) 0.037(5) Uani 1 1 d . . . . .
C17 C 0.7920(18) 0.2980(17) 0.6382(7) 0.044(5) Uani 1 1 d . U . . .
H17 H 0.759191 0.247107 0.625252 0.053 Uiso 1 1 calc R U . . .
C18 C 0.8593(19) 0.339(2) 0.5568(7) 0.054(6) Uani 1 1 d . . . . .
C21 C 0.8993(16) 0.5692(15) 0.6891(7) 0.037(4) Uani 1 1 d . . . . .
H21A H 0.969452 0.575317 0.672441 0.045 Uiso 1 1 calc R U . . .
H21B H 0.914735 0.560627 0.722751 0.045 Uiso 1 1 calc R U . . .
C22 C 0.8003(18) 0.677(2) 0.6776(7) 0.052(6) Uani 1 1 d . . . . .
C23 C 0.709(2) 0.7322(16) 0.7093(7) 0.047(5) Uani 1 1 d . . . . .
C24 C 0.612(2) 0.8191(18) 0.6949(6) 0.049(6) Uani 1 1 d . . . . .
C25 C 0.6081(19) 0.8632(17) 0.6474(7) 0.048(5) Uani 1 1 d . . . . .
H25 H 0.541725 0.920838 0.636356 0.058 Uiso 1 1 calc R U . . .
C26 C 0.702(3) 0.823(2) 0.6159(9) 0.075(8) Uani 1 1 d . . . . .
C27 C 0.7941(17) 0.7285(16) 0.6320(7) 0.039(4) Uani 1 1 d . . . . .
H27 H 0.854868 0.698450 0.611111 0.047 Uiso 1 1 calc R U . . .
C28 C 0.697(2) 0.874(2) 0.5629(7) 0.070(8) Uani 1 1 d . . . . .
C30 C 0.718(5) 0.991(4) 0.5663(18) 0.171(19) Uani 1 1 d . U . . .
H30A H 0.654076 1.040516 0.583192 0.257 Uiso 1 1 calc R U . . .
H30B H 0.789719 0.980520 0.582880 0.257 Uiso 1 1 calc R U . . .
H30C H 0.723155 1.026624 0.535087 0.257 Uiso 1 1 calc R U . . .
C32 C 0.4999(17) 0.8648(18) 0.7257(8) 0.051(5) Uani 1 1 d . . . . .
H32A H 0.520314 0.846068 0.758882 0.062 Uiso 1 1 calc R U . . .
H32B H 0.470839 0.948344 0.720388 0.062 Uiso 1 1 calc R U . . .
C33 C 0.4056(16) 0.8144(16) 0.7148(6) 0.039(5) Uani 1 1 d . . . . .
C34 C 0.4011(17) 0.7137(17) 0.7412(5) 0.041(5) Uani 1 1 d . . . . .
C35 C 0.3155(19) 0.6589(17) 0.7309(5) 0.043(5) Uani 1 1 d . . . . .
C36 C 0.2386(18) 0.7133(19) 0.6961(7) 0.050(5) Uani 1 1 d . . . . .
H36 H 0.179389 0.681421 0.690199 0.060 Uiso 1 1 calc R U . . .
C37 C 0.2409(18) 0.8130(18) 0.6682(6) 0.044(5) Uani 1 1 d . . . . .
C38 C 0.329(2) 0.8633(19) 0.6790(6) 0.051(6) Uani 1 1 d . . . . .
H38 H 0.334307 0.929763 0.661520 0.061 Uiso 1 1 calc R U . . .
C39 C 0.152(2) 0.864(2) 0.6300(8) 0.059(6) Uani 1 1 d . . . . .
C41 C 0.3211(18) 0.5420(16) 0.7542(6) 0.040(4) Uani 1 1 d . . . . .
H41A H 0.242126 0.536824 0.758753 0.048 Uiso 1 1 calc R U . . .
H41B H 0.356330 0.533341 0.785189 0.048 Uiso 1 1 calc R U . . .
C42 C 0.433(2) 0.699(2) 0.8250(6) 0.065(7) Uani 1 1 d . . . . .
H42A H 0.361372 0.678563 0.831536 0.078 Uiso 1 1 calc R U . . .
H42B H 0.415907 0.781651 0.827169 0.078 Uiso 1 1 calc R U . . .
C43 C 0.4982(18) 0.6598(16) 0.9064(6) 0.040(4) Uani 1 1 d . U . . .
H43 H 0.425482 0.710590 0.913364 0.048 Uiso 1 1 calc R U . . .
C44 C 0.5252(19) 0.6342(18) 0.8601(7) 0.045(5) Uani 1 1 d . U . . .
C45 C 0.6292(16) 0.5544(16) 0.8486(6) 0.037(4) Uani 1 1 d . U . . .
H45 H 0.645702 0.534972 0.817583 0.044 Uiso 1 1 calc R U . . .
C46 C 0.7080(17) 0.5042(16) 0.8843(6) 0.037(4) Uani 1 1 d . U . . .
H46 H 0.780074 0.451356 0.878142 0.044 Uiso 1 1 calc R U . . .
C47 C 0.6757(18) 0.5353(19) 0.9298(6) 0.049(6) Uani 1 1 d . . . . .
H47 H 0.727930 0.499870 0.954014 0.059 Uiso 1 1 calc R U . . .
C48 C 0.5777(19) 0.3046(15) 0.8144(6) 0.042(5) Uani 1 1 d . . . . .
H48A H 0.649754 0.299463 0.830452 0.050 Uiso 1 1 calc R U . . .
H48B H 0.590126 0.234155 0.798637 0.050 Uiso 1 1 calc R U . . .
C49 C 0.5028(18) 0.3293(15) 0.8987(5) 0.038(5) Uani 1 1 d . . . . .
H49 H 0.577634 0.326901 0.907516 0.046 Uiso 1 1 calc R U . . .
C50 C 0.4828(17) 0.3130(16) 0.8502(6) 0.036(4) Uani 1 1 d . U . . .
C51 C 0.3739(18) 0.3138(19) 0.8406(6) 0.050(5) Uani 1 1 d . . . . .
H51 H 0.357545 0.300997 0.810008 0.060 Uiso 1 1 calc R U . . .
C52 C 0.286(2) 0.332(2) 0.8732(6) 0.063(7) Uani 1 1 d . . . . .
H52 H 0.209632 0.336215 0.865578 0.075 Uiso 1 1 calc R U . . .
C53 C 0.318(3) 0.345(2) 0.9191(8) 0.061(7) Uani 1 1 d . . . . .
H53 H 0.261314 0.351558 0.942749 0.074 Uiso 1 1 calc R U . . .
C54 C 0.895(2) 0.382(2) 0.7828(8) 0.076(8) Uani 1 1 d . . . . .
H54A H 0.870249 0.354151 0.813168 0.091 Uiso 1 1 calc R U . . .
H54B H 0.916040 0.451281 0.787739 0.091 Uiso 1 1 calc R U . . .
C55 C 1.002(2) 0.1751(17) 0.7721(6) 0.044(5) Uani 1 1 d . . . . .
H55 H 0.932445 0.159089 0.780229 0.053 Uiso 1 1 calc R U . . .
C56 C 1.0013(18) 0.295(2) 0.7684(6) 0.051(6) Uani 1 1 d . . . . .
C57 C 1.108(2) 0.306(2) 0.7554(8) 0.059(6) Uani 1 1 d . . . . .
H57 H 1.111037 0.382027 0.750998 0.071 Uiso 1 1 calc R U . . .
C58 C 1.211(2) 0.222(2) 0.7478(8) 0.064(7) Uani 1 1 d . . . . .
H58 H 1.281067 0.237439 0.740407 0.077 Uiso 1 1 calc R U . . .
C59 C 1.1986(18) 0.1063(19) 0.7525(7) 0.047(5) Uani 1 1 d . . . . .
H59 H 1.263205 0.043312 0.747125 0.057 Uiso 1 1 calc R U . . .
C60 C 0.741(2) 0.762(2) 0.7896(7) 0.058(6) Uani 1 1 d . . . . .
H60A H 0.696068 0.754563 0.818131 0.070 Uiso 1 1 calc R U . . .
H60B H 0.710636 0.841520 0.776157 0.070 Uiso 1 1 calc R U . . .
C61 C 0.917(2) 0.8198(17) 0.7832(6) 0.050(6) Uani 1 1 d . . . . .
H61 H 0.875535 0.881443 0.762726 0.060 Uiso 1 1 calc R U . . .
C62 C 0.8604(18) 0.7412(17) 0.8022(6) 0.041(4) Uani 1 1 d . U . . .
C63 C 0.9210(18) 0.6552(18) 0.8346(7) 0.045(5) Uani 1 1 d . U . . .
H63 H 0.885378 0.604007 0.850099 0.054 Uiso 1 1 calc R U . . .
C64 C 1.036(2) 0.6465(19) 0.8436(7) 0.056(6) Uani 1 1 d . . . . .
H64 H 1.081018 0.583897 0.862696 0.067 Uiso 1 1 calc R U . . .
C65 C 1.0828(18) 0.7254(17) 0.8257(6) 0.042(4) Uani 1 1 d . U . . .
H65 H 1.156808 0.722415 0.835910 0.050 Uiso 1 1 calc R U . . .
C70 C 0.123(3) 0.779(3) 0.6061(12) 0.118(13) Uani 1 1 d . . . . .
H70A H 0.192064 0.730664 0.591718 0.177 Uiso 1 1 calc R U . . .
H70B H 0.090899 0.732239 0.628349 0.177 Uiso 1 1 calc R U . . .
H70C H 0.066145 0.815731 0.582119 0.177 Uiso 1 1 calc R U . . .
C71 C 0.191(3) 0.943(4) 0.5945(13) 0.137(17) Uani 1 1 d . . . . .
H71A H 0.211066 1.000670 0.610344 0.206 Uiso 1 1 calc R U . . .
H71B H 0.258332 0.898611 0.577659 0.206 Uiso 1 1 calc R U . . .
H71C H 0.128851 0.978902 0.572559 0.206 Uiso 1 1 calc R U . . .
C72 C 0.041(4) 0.934(4) 0.6510(15) 0.141(15) Uani 1 1 d . U . . .
H72A H 0.055781 0.993568 0.667735 0.212 Uiso 1 1 calc R U . . .
H72B H -0.014454 0.968465 0.626297 0.212 Uiso 1 1 calc R U . . .
H72C H 0.010300 0.884974 0.672527 0.212 Uiso 1 1 calc R U . . .
N1 N 1.0300(16) 0.8094(16) 0.7937(7) 0.058(5) Uani 1 1 d . . . . .
N2 N 1.0943(14) 0.0885(13) 0.7648(5) 0.040(4) Uani 1 1 d . . . . .
N3 N 0.5739(15) 0.6134(15) 0.9416(5) 0.044(4) Uani 1 1 d . . . . .
N4 N 0.4188(16) 0.3474(15) 0.9309(5) 0.046(4) Uani 1 1 d . . . . .
O1 O 0.7237(13) 0.6871(12) 0.7569(4) 0.052(4) Uani 1 1 d . . . . .
O2 O 0.7991(12) 0.4130(11) 0.7520(4) 0.045(3) Uani 1 1 d . . . . .
O3 O 0.4769(11) 0.6683(11) 0.7770(4) 0.038(3) Uani 1 1 d . . . . .
O4 O 0.5530(12) 0.3998(11) 0.7801(4) 0.038(3) Uani 1 1 d . . . . .
O5 O 1.2419(15) 0.9431(13) 0.8451(5) 0.068(5) Uani 1 1 d . . . . .
O6 O 1.016(2) 0.9856(19) 0.8696(8) 0.102(6) Uani 1 1 d . U . . .
O7 O 1.1833(19) 0.8100(19) 0.9157(7) 0.097(6) Uani 1 1 d . U . . .
O8 O 1.2440(15) 0.5947(11) 0.9577(6) 0.070(5) Uani 1 1 d . . . . .
O9 O 1.4541(12) 0.8772(12) 1.0082(6) 0.061(5) Uani 1 1 d . . . . .
O11 O 1.2619(19) 0.9605(16) 0.9423(6) 0.040(4) Uani 0.7 1 d . U P . .
O12 O 1.1247(17) 1.1266(16) 0.8949(7) 0.084(6) Uani 1 1 d . U . . .
O13 O 1.0008(13) 1.3606(13) 0.8885(5) 0.062(4) Uani 1 1 d . . . . .
O14 O 0.8835(15) 1.2973(14) 0.9659(5) 0.032(4) Uani 0.7 1 d . U P . .
O15 O 1.1092(18) 1.2497(19) 0.9693(7) 0.044(5) Uani 0.7 1 d . U P . .
O16 O 1.003(2) 1.133(2) 0.9988(9) 0.043(6) Uani 0.5 1 d . U P . .
O17 O 1.1230(18) 0.9229(17) 0.9756(6) 0.020(4) Uani 0.5 1 d . U P . .
O19 O 1.1475(17) 1.0978(12) 1.0917(6) 0.081(6) Uani 1 1 d . . . . .
O20 O 1.2671(14) 0.8955(12) 1.0714(5) 0.064(5) Uani 1 1 d . . . . .
O21 O 1.1068(19) 0.808(2) 1.1125(10) 0.108(9) Uani 1 1 d . . . . .
O22 O 1.2078(15) 0.9286(10) 1.1627(4) 0.060(5) Uani 1 1 d . . . . .
O23 O 1.2105(19) 1.2868(19) 1.0487(7) 0.094(7) Uani 1 1 d . . . . .
O24 O 1.2792(19) 0.7780(17) 0.9987(7) 0.088(6) Uani 1 1 d . U . . .
O25 O 1.2708(16) 1.0742(15) 1.0121(5) 0.073(5) Uani 1 1 d . . . . .
O26 O 1.0148(16) 0.725(2) 0.9527(6) 0.106(8) Uani 1 1 d . . . . .
O27 O 1.003(2) 1.0520(19) 0.9435(7) 0.030(5) Uani 0.5 1 d . U P . .
O28 O 1.109(2) 1.0083(19) 1.0267(7) 0.028(5) Uani 0.5 1 d . U P . .
W1 W 1.14047(7) 0.95192(7) 1.11042(3) 0.0414(3) Uani 1 1 d . . . . .
W2 W 1.14272(8) 1.19410(8) 1.03433(3) 0.0457(3) Uani 1 1 d . . . . .
W3 W 0.99932(14) 1.23811(14) 0.92023(7) 0.0325(4) Uani 0.7 1 d . . P . .
W4 W 1.30806(7) 0.91656(8) 1.00574(3) 0.0442(3) Uani 1 1 d . . . . .
W5 W 1.16623(9) 0.72305(7) 0.97102(3) 0.0510(3) Uani 1 1 d . . . . .
W6 W 1.16785(9) 0.96676(8) 0.89558(3) 0.0528(3) Uani 1 1 d . . . . .
Si1 Si 1.000000 1.000000 1.000000 0.0054(10) Uani 1 2 d S U P . .
O11' O 1.327(3) 0.922(3) 0.9346(11) 0.019(7) Uiso 0.3 1 d . . P . .
O15' O 1.088(4) 1.204(4) 0.9751(15) 0.041(11) Uiso 0.3 1 d . . P . .
W3' W 1.0049(4) 1.2539(4) 0.93280(14) 0.0327(13) Uiso 0.3 1 d . . P . .
O14' O 0.911(8) 1.196(8) 0.917(3) 0.10(2) Uiso 0.3 1 d . . P . .
C19 C 0.937(4) 0.221(4) 0.5530(14) 0.085(14) Uani 0.63(3) 1 d . U P A 1
H19A H 1.010291 0.213014 0.567837 0.128 Uiso 0.63(3) 1 calc R U P A 1
H19B H 0.901198 0.166946 0.568561 0.128 Uiso 0.63(3) 1 calc R U P A 1
H19C H 0.950049 0.206555 0.520282 0.128 Uiso 0.63(3) 1 calc R U P A 1
C20 C 0.748(4) 0.352(4) 0.5344(14) 0.070(12) Uani 0.63(3) 1 d . U P A 1
H20A H 0.697260 0.429206 0.536947 0.104 Uiso 0.63(3) 1 calc R U P A 1
H20B H 0.760858 0.337380 0.501642 0.104 Uiso 0.63(3) 1 calc R U P A 1
H20C H 0.712007 0.297771 0.549921 0.104 Uiso 0.63(3) 1 calc R U P A 1
C68 C 0.923(4) 0.422(4) 0.5261(13) 0.071(12) Uani 0.63(3) 1 d . U P A 1
H68A H 0.997059 0.415341 0.540158 0.107 Uiso 0.63(3) 1 calc R U P A 1
H68B H 0.935575 0.399638 0.494273 0.107 Uiso 0.63(3) 1 calc R U P A 1
H68C H 0.874324 0.501084 0.525775 0.107 Uiso 0.63(3) 1 calc R U P A 1
C29 C 0.804(5) 0.815(5) 0.536(2) 0.086(17) Uani 0.63(3) 1 d . U P A 1
H29A H 0.871407 0.823524 0.551349 0.130 Uiso 0.63(3) 1 calc R U P A 1
H29B H 0.810584 0.734748 0.535996 0.130 Uiso 0.63(3) 1 calc R U P A 1
H29C H 0.798893 0.849805 0.504464 0.130 Uiso 0.63(3) 1 calc R U P A 1
C31 C 0.588(4) 0.863(5) 0.5404(16) 0.077(13) Uani 0.63(3) 1 d . U P A 1
H31A H 0.520725 0.901620 0.558350 0.115 Uiso 0.63(3) 1 calc R U P A 1
H31B H 0.581912 0.897805 0.508569 0.115 Uiso 0.63(3) 1 calc R U P A 1
H31C H 0.593604 0.782747 0.540102 0.115 Uiso 0.63(3) 1 calc R U P A 1
C19' C 0.818(7) 0.228(6) 0.547(3) 0.08(2) Uiso 0.37(3) 1 d . . P A 2
H19D H 0.824716 0.217457 0.513699 0.116 Uiso 0.37(3) 1 calc R U P A 2
H19E H 0.867690 0.160662 0.564181 0.116 Uiso 0.37(3) 1 calc R U P A 2
H19F H 0.738651 0.240727 0.557057 0.116 Uiso 0.37(3) 1 calc R U P A 2
C68' C 0.988(7) 0.311(7) 0.541(3) 0.08(2) Uiso 0.37(3) 1 d . . P A 2
H68D H 0.994461 0.297739 0.508152 0.125 Uiso 0.37(3) 1 calc R U P A 2
H68E H 1.016634 0.374661 0.546369 0.125 Uiso 0.37(3) 1 calc R U P A 2
H68F H 1.033723 0.242760 0.559237 0.125 Uiso 0.37(3) 1 calc R U P A 2
C20' C 0.762(7) 0.441(7) 0.529(2) 0.08(2) Uiso 0.37(3) 1 d . . P A 2
H20D H 0.766500 0.429009 0.495963 0.114 Uiso 0.37(3) 1 calc R U P A 2
H20E H 0.685895 0.442077 0.541070 0.114 Uiso 0.37(3) 1 calc R U P A 2
H20F H 0.775137 0.513575 0.533524 0.114 Uiso 0.37(3) 1 calc R U P A 2
C31' C 0.572(7) 0.938(8) 0.551(3) 0.08(2) Uiso 0.37(3) 1 d . . P A 2
H31D H 0.530272 0.884023 0.546007 0.122 Uiso 0.37(3) 1 calc R U P A 2
H31E H 0.536331 0.983895 0.576430 0.122 Uiso 0.37(3) 1 calc R U P A 2
H31F H 0.569497 0.987931 0.522529 0.122 Uiso 0.37(3) 1 calc R U P A 2
C29' C 0.774(10) 0.792(10) 0.525(4) 0.10(4) Uiso 0.37(3) 1 d . . P A 2
H29D H 0.851685 0.756376 0.536543 0.146 Uiso 0.37(3) 1 calc R U P A 2
H29E H 0.738440 0.733731 0.518822 0.146 Uiso 0.37(3) 1 calc R U P A 2
H29F H 0.777556 0.838016 0.495679 0.146 Uiso 0.37(3) 1 calc R U P A 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
Cu1 N2 1.864(17) 1_565 ?
Cu1 N1 1.88(2) . ?
Cu2 N3 1.846(14) 2_667 ?
Cu2 N4 1.880(16) . ?
C1 C4 1.51(4) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 C4 1.49(3) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C3 C4 1.53(3) . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C4 C5 1.54(3) . ?
C5 C10 1.33(3) . ?
C5 C6 1.46(3) . ?
C6 C7 1.33(3) . ?
C6 H6 0.9300 . ?
C7 C8 1.36(3) . ?
C7 C41 1.54(2) . ?
C8 O4 1.39(2) . ?
C8 C9 1.45(2) . ?
C9 C10 1.42(3) . ?
C9 C11 1.47(3) . ?
C10 H10 0.9300 . ?
C11 C12 1.51(3) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 C17 1.37(3) . ?
C12 C13 1.39(3) . ?
C13 O2 1.39(2) . ?
C13 C14 1.42(3) . ?
C14 C15 1.40(3) . ?
C14 C21 1.46(3) . ?
C15 C16 1.34(3) . ?
C15 H15 0.9300 . ?
C16 C17 1.39(3) . ?
C16 C18 1.51(3) . ?
C17 H17 0.9300 . ?
C18 C20 1.45(5) . ?
C18 C19 1.46(4) . ?
C18 C68' 1.54(8) . ?
C18 C20' 1.59(7) . ?
C18 C19' 1.61(8) . ?
C18 C68 1.63(4) . ?
C21 C22 1.50(3) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 C27 1.38(3) . ?
C22 C23 1.44(3) . ?
C23 C24 1.36(3) . ?
C23 O1 1.41(2) . ?
C24 C25 1.41(3) . ?
C24 C32 1.56(3) . ?
C25 C26 1.41(3) . ?
C25 H25 0.9300 . ?
C26 C27 1.39(3) . ?
C26 C28 1.57(3) . ?
C27 H27 0.9300 . ?
C28 C29 1.48(6) . ?
C28 C31' 1.50(8) . ?
C28 C31 1.51(5) . ?
C28 C30 1.53(5) . ?
C28 C29' 1.60(10) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C32 C33 1.49(3) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C33 C38 1.36(3) . ?
C33 C34 1.40(3) . ?
C34 O3 1.35(2) . ?
C34 C35 1.43(3) . ?
C35 C36 1.36(3) . ?
C35 C41 1.50(3) . ?
C36 C37 1.40(3) . ?
C36 H36 0.9300 . ?
C37 C38 1.42(3) . ?
C37 C39 1.50(3) . ?
C38 H38 0.9300 . ?
C39 C70 1.42(3) . ?
C39 C72 1.48(4) . ?
C39 C71 1.49(4) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C42 O3 1.48(2) . ?
C42 C44 1.50(3) . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C43 N3 1.34(2) . ?
C43 C44 1.38(3) . ?
C43 H43 0.9300 . ?
C44 C45 1.38(3) . ?
C45 C46 1.38(3) . ?
C45 H45 0.9300 . ?
C46 C47 1.38(2) . ?
C46 H46 0.9300 . ?
C47 N3 1.35(2) . ?
C47 H47 0.9300 . ?
C48 O4 1.41(2) . ?
C48 C50 1.48(3) . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C49 N4 1.32(2) . ?
C49 C50 1.44(2) . ?
C49 H49 0.9300 . ?
C50 C51 1.34(3) . ?
C51 C52 1.36(3) . ?
C51 H51 0.9300 . ?
C52 C53 1.40(3) . ?
C52 H52 0.9300 . ?
C53 N4 1.27(3) . ?
C53 H53 0.9300 . ?
C54 O2 1.41(3) . ?
C54 C56 1.46(3) . ?
C54 H54A 0.9700 . ?
C54 H54B 0.9700 . ?
C55 N2 1.30(2) . ?
C55 C56 1.45(3) . ?
C55 H55 0.9300 . ?
C56 C57 1.36(3) . ?
C57 C58 1.37(3) . ?
C57 H57 0.9300 . ?
C58 C59 1.45(3) . ?
C58 H58 0.9300 . ?
C59 N2 1.36(3) . ?
C59 H59 0.9300 . ?
C60 O1 1.42(3) . ?
C60 C62 1.43(3) . ?
C60 H60A 0.9700 . ?
C60 H60B 0.9700 . ?
C61 N1 1.36(3) . ?
C61 C62 1.39(3) . ?
C61 H61 0.9300 . ?
C62 C63 1.37(3) . ?
C63 C64 1.38(3) . ?
C63 H63 0.9300 . ?
C64 C65 1.31(3) . ?
C64 H64 0.9300 . ?
C65 N1 1.33(3) . ?
C65 H65 0.9300 . ?
C70 H70A 0.9600 . ?
C70 H70B 0.9600 . ?
C70 H70C 0.9600 . ?
C71 H71A 0.9600 . ?
C71 H71B 0.9600 . ?
C71 H71C 0.9600 . ?
C72 H72A 0.9600 . ?
C72 H72B 0.9600 . ?
C72 H72C 0.9600 . ?
O5 W6 1.660(12) . ?
O6 W1 1.89(2) 2_777 ?
O6 W6 1.93(2) . ?
O7 W5 1.86(2) . ?
O7 W6 1.90(2) . ?
O8 W5 1.628(13) . ?
O9 W4 1.671(14) . ?
O11 O11' 0.81(3) . ?
O11 W6 1.748(19) . ?
O11 W4 1.884(18) . ?
O12 W6 1.854(19) . ?
O12 W3 1.866(18) . ?
O12 W3' 2.111(19) . ?
O13 W3 1.679(13) . ?
O13 W3' 1.720(13) . ?
O14 W3' 1.676(16) . ?
O14 W3 1.887(15) . ?
O14 W5 1.888(15) 2_777 ?
O15 O15' 0.69(5) . ?
O15 W3' 1.63(2) . ?
O15 W2 1.922(19) . ?
O15 W3 1.99(2) . ?
O16 O15' 1.62(6) . ?
O16 Si1 1.63(3) . ?
O16 O28 1.80(4) . ?
O16 W3' 2.29(3) . ?
O16 W2 2.31(3) . ?
O16 W5 2.43(3) 2_777 ?
O16 W3 2.47(2) . ?
O17 Si1 1.656(19) . ?
O17 W5 2.34(2) . ?
O17 W6 2.370(18) . ?
O17 W4 2.38(2) . ?
O19 W1 1.835(15) . ?
O19 W2 1.915(15) . ?
O20 W1 1.842(12) . ?
O20 W4 1.926(14) . ?
O21 O14' 0.89(8) 2_777 ?
O21 W3 1.84(3) 2_777 ?
O21 W1 1.90(2) . ?
O21 W3' 2.21(3) 2_777 ?
O22 W1 1.671(12) . ?
O23 W2 1.658(19) . ?
O24 W4 1.85(2) . ?
O24 W5 1.90(2) . ?
O25 W4 1.857(17) . ?
O25 W2 1.903(17) . ?
O26 W2 1.886(18) 2_777 ?
O26 W5 1.89(2) . ?
O27 Si1 1.68(2) . ?
O27 W3 2.29(2) . ?
O27 W1 2.35(2) 2_777 ?
O27 W6 2.38(2) . ?
O27 W3' 2.46(2) . ?
O28 Si1 1.56(2) . ?
O28 W4 2.39(2) . ?
O28 W1 2.42(2) . ?
O28 W2 2.44(2) . ?
W1 O14' 2.27(10) 2_777 ?
W2 O15' 1.80(5) . ?
W3 O14' 1.31(10) . ?
W3 O15' 1.86(5) . ?
W4 O11' 2.02(3) . ?
W6 O11' 2.13(4) . ?
O15' W3' 1.55(5) . ?
W3' O14' 1.58(10) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C68 H68A 0.9600 . ?
C68 H68B 0.9600 . ?
C68 H68C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C19' H19D 0.9600 . ?
C19' H19E 0.9600 . ?
C19' H19F 0.9600 . ?
C68' H68D 0.9600 . ?
C68' H68E 0.9600 . ?
C68' H68F 0.9600 . ?
C20' H20D 0.9600 . ?
C20' H20E 0.9600 . ?
C20' H20F 0.9600 . ?
C31' H31D 0.9600 . ?
C31' H31E 0.9600 . ?
C31' H31F 0.9600 . ?
C29' H29D 0.9600 . ?
C29' H29E 0.9600 . ?
C29' H29F 0.9600 . ?

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
N2 Cu1 N1 168.3(8) 1_565 . ?
N3 Cu2 N4 165.1(8) 2_667 . ?
C4 C1 H1A 109.5 . . ?
C4 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C4 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C4 C2 H2A 109.5 . . ?
C4 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C4 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C4 C3 H3A 109.5 . . ?
C4 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C4 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2 C4 C1 113(3) . . ?
C2 C4 C3 114(2) . . ?
C1 C4 C3 104(2) . . ?
C2 C4 C5 106(2) . . ?
C1 C4 C5 112(2) . . ?
C3 C4 C5 107.4(18) . . ?
C10 C5 C6 117.4(18) . . ?
C10 C5 C4 122.4(17) . . ?
C6 C5 C4 120.2(19) . . ?
C7 C6 C5 119.3(19) . . ?
C7 C6 H6 120.4 . . ?
C5 C6 H6 120.4 . . ?
C6 C7 C8 123.5(17) . . ?
C6 C7 C41 117.6(17) . . ?
C8 C7 C41 118.7(18) . . ?
C7 C8 O4 123.3(15) . . ?
C7 C8 C9 119.9(17) . . ?
O4 C8 C9 116.8(17) . . ?
C10 C9 C8 114.7(17) . . ?
C10 C9 C11 121.7(15) . . ?
C8 C9 C11 123.6(17) . . ?
C5 C10 C9 124.7(15) . . ?
C5 C10 H10 117.6 . . ?
C9 C10 H10 117.6 . . ?
C9 C11 C12 113.6(15) . . ?
C9 C11 H11A 108.8 . . ?
C12 C11 H11A 108.8 . . ?
C9 C11 H11B 108.8 . . ?
C12 C11 H11B 108.8 . . ?
H11A C11 H11B 107.7 . . ?
C17 C12 C13 119.2(17) . . ?
C17 C12 C11 119.0(18) . . ?
C13 C12 C11 120.3(15) . . ?
C12 C13 O2 118.5(16) . . ?
C12 C13 C14 121.8(17) . . ?
O2 C13 C14 120(2) . . ?
C15 C14 C13 113.7(18) . . ?
C15 C14 C21 119.1(17) . . ?
C13 C14 C21 126.7(17) . . ?
C16 C15 C14 126.4(17) . . ?
C16 C15 H15 116.8 . . ?
C14 C15 H15 116.8 . . ?
C15 C16 C17 116.8(16) . . ?
C15 C16 C18 124.8(18) . . ?
C17 C16 C18 117.8(19) . . ?
C12 C17 C16 122(2) . . ?
C12 C17 H17 119.2 . . ?
C16 C17 H17 119.2 . . ?
C20 C18 C19 110(3) . . ?
C20 C18 C16 115(2) . . ?
C19 C18 C16 107(2) . . ?
C16 C18 C68' 109(3) . . ?
C16 C18 C20' 109(3) . . ?
C68' C18 C20' 120(4) . . ?
C16 C18 C19' 111(3) . . ?
C68' C18 C19' 106(4) . . ?
C20' C18 C19' 102(4) . . ?
C20 C18 C68 108(3) . . ?
C19 C18 C68 105(3) . . ?
C16 C18 C68 112(2) . . ?
C14 C21 C22 110.6(16) . . ?
C14 C21 H21A 109.5 . . ?
C22 C21 H21A 109.5 . . ?
C14 C21 H21B 109.5 . . ?
C22 C21 H21B 109.5 . . ?
H21A C21 H21B 108.1 . . ?
C27 C22 C23 115.9(18) . . ?
C27 C22 C21 117.8(17) . . ?
C23 C22 C21 126.3(18) . . ?
C24 C23 O1 121.6(18) . . ?
C24 C23 C22 123.3(18) . . ?
O1 C23 C22 115.1(17) . . ?
C23 C24 C25 117.2(17) . . ?
C23 C24 C32 124.8(17) . . ?
C25 C24 C32 117.7(18) . . ?
C26 C25 C24 122.1(19) . . ?
C26 C25 H25 119.0 . . ?
C24 C25 H25 119.0 . . ?
C27 C26 C25 117(2) . . ?
C27 C26 C28 121(2) . . ?
C25 C26 C28 122(2) . . ?
C22 C27 C26 123.3(19) . . ?
C22 C27 H27 118.3 . . ?
C26 C27 H27 118.3 . . ?
C29 C28 C31 111(4) . . ?
C29 C28 C30 100(4) . . ?
C31' C28 C30 88(4) . . ?
C31 C28 C30 122(3) . . ?
C29 C28 C26 112(3) . . ?
C31' C28 C26 108(3) . . ?
C31 C28 C26 108(3) . . ?
C30 C28 C26 103(3) . . ?
C31' C28 C29' 118(5) . . ?
C30 C28 C29' 117(5) . . ?
C26 C28 C29' 118(4) . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C33 C32 C24 112.3(18) . . ?
C33 C32 H32A 109.1 . . ?
C24 C32 H32A 109.1 . . ?
C33 C32 H32B 109.1 . . ?
C24 C32 H32B 109.1 . . ?
H32A C32 H32B 107.9 . . ?
C38 C33 C34 121(2) . . ?
C38 C33 C32 121(2) . . ?
C34 C33 C32 117.9(17) . . ?
O3 C34 C33 120(2) . . ?
O3 C34 C35 119.7(17) . . ?
C33 C34 C35 120.2(16) . . ?
C36 C35 C34 116.1(18) . . ?
C36 C35 C41 123(2) . . ?
C34 C35 C41 120.4(17) . . ?
C35 C36 C37 126(2) . . ?
C35 C36 H36 117.2 . . ?
C37 C36 H36 117.2 . . ?
C36 C37 C38 116.4(17) . . ?
C36 C37 C39 121(2) . . ?
C38 C37 C39 122.8(19) . . ?
C33 C38 C37 120.2(19) . . ?
C33 C38 H38 119.9 . . ?
C37 C38 H38 119.9 . . ?
C70 C39 C72 106(3) . . ?
C70 C39 C71 109(3) . . ?
C72 C39 C71 107(3) . . ?
C70 C39 C37 113(2) . . ?
C72 C39 C37 110(2) . . ?
C71 C39 C37 112(2) . . ?
C35 C41 C7 112.7(14) . . ?
C35 C41 H41A 109.1 . . ?
C7 C41 H41A 109.1 . . ?
C35 C41 H41B 109.1 . . ?
C7 C41 H41B 109.1 . . ?
H41A C41 H41B 107.8 . . ?
O3 C42 C44 108.3(17) . . ?
O3 C42 H42A 110.0 . . ?
C44 C42 H42A 110.0 . . ?
O3 C42 H42B 110.0 . . ?
C44 C42 H42B 110.0 . . ?
H42A C42 H42B 108.4 . . ?
N3 C43 C44 121.7(19) . . ?
N3 C43 H43 119.1 . . ?
C44 C43 H43 119.1 . . ?
C45 C44 C43 121.1(19) . . ?
C45 C44 C42 124.4(18) . . ?
C43 C44 C42 114.5(18) . . ?
C44 C45 C46 118.2(17) . . ?
C44 C45 H45 120.9 . . ?
C46 C45 H45 120.9 . . ?
C45 C46 C47 117.5(18) . . ?
C45 C46 H46 121.3 . . ?
C47 C46 H46 121.3 . . ?
N3 C47 C46 124.9(18) . . ?
N3 C47 H47 117.5 . . ?
C46 C47 H47 117.5 . . ?
O4 C48 C50 113.0(16) . . ?
O4 C48 H48A 109.0 . . ?
C50 C48 H48A 109.0 . . ?
O4 C48 H48B 109.0 . . ?
C50 C48 H48B 109.0 . . ?
H48A C48 H48B 107.8 . . ?
N4 C49 C50 122(2) . . ?
N4 C49 H49 118.8 . . ?
C50 C49 H49 118.8 . . ?
C51 C50 C49 115.2(17) . . ?
C51 C50 C48 124.7(17) . . ?
C49 C50 C48 120.0(19) . . ?
C50 C51 C52 123.4(19) . . ?
C50 C51 H51 118.3 . . ?
C52 C51 H51 118.3 . . ?
C51 C52 C53 115(2) . . ?
C51 C52 H52 122.4 . . ?
C53 C52 H52 122.4 . . ?
N4 C53 C52 125(2) . . ?
N4 C53 H53 117.4 . . ?
C52 C53 H53 117.4 . . ?
O2 C54 C56 117.5(19) . . ?
O2 C54 H54A 107.9 . . ?
C56 C54 H54A 107.9 . . ?
O2 C54 H54B 107.9 . . ?
C56 C54 H54B 107.9 . . ?
H54A C54 H54B 107.2 . . ?
N2 C55 C56 124.0(19) . . ?
N2 C55 H55 118.0 . . ?
C56 C55 H55 118.0 . . ?
C57 C56 C55 112(2) . . ?
C57 C56 C54 129(3) . . ?
C55 C56 C54 118(2) . . ?
C56 C57 C58 129(2) . . ?
C56 C57 H57 115.6 . . ?
C58 C57 H57 115.6 . . ?
C57 C58 C59 113(2) . . ?
C57 C58 H58 123.5 . . ?
C59 C58 H58 123.5 . . ?
N2 C59 C58 121.1(19) . . ?
N2 C59 H59 119.5 . . ?
C58 C59 H59 119.5 . . ?
O1 C60 C62 113.9(17) . . ?
O1 C60 H60A 108.8 . . ?
C62 C60 H60A 108.8 . . ?
O1 C60 H60B 108.8 . . ?
C62 C60 H60B 108.8 . . ?
H60A C60 H60B 107.7 . . ?
N1 C61 C62 122.2(18) . . ?
N1 C61 H61 118.9 . . ?
C62 C61 H61 118.9 . . ?
C63 C62 C61 117(2) . . ?
C63 C62 C60 125(2) . . ?
C61 C62 C60 117.2(19) . . ?
C62 C63 C64 118.4(19) . . ?
C62 C63 H63 120.8 . . ?
C64 C63 H63 120.8 . . ?
C65 C64 C63 120.9(18) . . ?
C65 C64 H64 119.6 . . ?
C63 C64 H64 119.6 . . ?
C64 C65 N1 123(2) . . ?
C64 C65 H65 118.3 . . ?
N1 C65 H65 118.3 . . ?
C39 C70 H70A 109.5 . . ?
C39 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
C39 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C39 C71 H71A 109.5 . . ?
C39 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
C39 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C39 C72 H72A 109.5 . . ?
C39 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C39 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C65 N1 C61 117.1(19) . . ?
C65 N1 Cu1 122.8(17) . . ?
C61 N1 Cu1 116.3(14) . . ?
C55 N2 C59 120.8(18) . . ?
C55 N2 Cu1 116.0(14) . 1_545 ?
C59 N2 Cu1 122.7(13) . 1_545 ?
C43 N3 C47 116.5(15) . . ?
C43 N3 Cu2 127.8(14) . 2_667 ?
C47 N3 Cu2 115.8(13) . 2_667 ?
C53 N4 C49 118.4(18) . . ?
C53 N4 Cu2 116.9(13) . . ?
C49 N4 Cu2 124.1(15) . . ?
C23 O1 C60 116.1(16) . . ?
C13 O2 C54 119.9(16) . . ?
C34 O3 C42 116.0(13) . . ?
C8 O4 C48 115.9(13) . . ?
W1 O6 W6 135.6(12) 2_777 . ?
W5 O7 W6 138.3(12) . . ?
O11' O11 W6 107(3) . . ?
O11' O11 W4 88(3) . . ?
W6 O11 W4 150.6(12) . . ?
W6 O12 W3 134.2(10) . . ?
W6 O12 W3' 135.8(10) . . ?
W3' O14 W5 139.0(10) . 2_777 ?
W3 O14 W5 145.0(10) . 2_777 ?
O15' O15 W3' 71(5) . . ?
O15' O15 W2 70(4) . . ?
W3' O15 W2 134.6(14) . . ?
O15' O15 W3 69(5) . . ?
W2 O15 W3 136.8(13) . . ?
O15' O16 Si1 135(2) . . ?
O15' O16 O28 101(2) . . ?
Si1 O16 O28 54.1(11) . . ?
Si1 O16 W3' 126.4(14) . . ?
O28 O16 W3' 134.3(15) . . ?
O15' O16 W2 51.0(19) . . ?
Si1 O16 W2 125.7(15) . . ?
O28 O16 W2 71.7(13) . . ?
W3' O16 W2 91.2(10) . . ?
O15' O16 W5 106(2) . 2_777 ?
Si1 O16 W5 118.2(13) . 2_777 ?
O28 O16 W5 132.7(14) . 2_777 ?
W3' O16 W5 90.0(9) . 2_777 ?
W2 O16 W5 96.3(10) . 2_777 ?
O15' O16 W3 48.8(18) . . ?
Si1 O16 W3 117.0(13) . . ?
O28 O16 W3 132.0(14) . . ?
W2 O16 W3 99.0(10) . . ?
W5 O16 W3 94.4(9) 2_777 . ?
Si1 O17 W5 121.8(10) . . ?
Si1 O17 W6 120.3(10) . . ?
W5 O17 W6 96.4(7) . . ?
Si1 O17 W4 120.8(10) . . ?
W5 O17 W4 96.0(7) . . ?
W6 O17 W4 95.5(7) . . ?
W1 O19 W2 138.7(11) . . ?
W1 O20 W4 137.7(9) . . ?
O14' O21 W1 103(7) 2_777 . ?
W3 O21 W1 131.5(17) 2_777 . ?
W1 O21 W3' 131.3(16) . 2_777 ?
W4 O24 W5 139.1(12) . . ?
W4 O25 W2 137.8(9) . . ?
W2 O26 W5 138.5(13) 2_777 . ?
Si1 O27 W3 124.3(12) . . ?
Si1 O27 W1 121.4(12) . 2_777 ?
W3 O27 W1 94.8(8) . 2_777 ?
Si1 O27 W6 118.8(12) . . ?
W3 O27 W6 94.3(8) . . ?
W1 O27 W6 96.6(8) 2_777 . ?
Si1 O27 W3' 114.7(11) . . ?
W1 O27 W3' 102.7(8) 2_777 . ?
W6 O27 W3' 98.9(8) . . ?
Si1 O28 O16 57.4(12) . . ?
Si1 O28 W4 125.0(11) . . ?
O16 O28 W4 130.2(13) . . ?
Si1 O28 W1 122.5(11) . . ?
O16 O28 W1 128.5(13) . . ?
W4 O28 W1 93.9(8) . . ?
Si1 O28 W2 121.3(12) . . ?
O16 O28 W2 63.9(12) . . ?
W4 O28 W2 93.3(8) . . ?
W1 O28 W2 92.4(8) . . ?
O22 W1 O19 100.8(8) . . ?
O22 W1 O20 100.0(8) . . ?
O19 W1 O20 87.8(7) . . ?
O22 W1 O6 99.8(9) . 2_777 ?
O19 W1 O6 90.1(8) . 2_777 ?
O20 W1 O6 160.1(9) . 2_777 ?
O22 W1 O21 96.6(10) . . ?
O19 W1 O21 162.5(12) . . ?
O20 W1 O21 90.3(7) . . ?
O6 W1 O21 85.8(9) 2_777 . ?
O22 W1 O14' 118(2) . 2_777 ?
O19 W1 O14' 141(2) . 2_777 ?
O20 W1 O14' 81(2) . 2_777 ?
O6 W1 O14' 88(2) 2_777 2_777 ?
O21 W1 O14' 22(2) . 2_777 ?
O22 W1 O27 156.2(8) . 2_777 ?
O19 W1 O27 97.1(9) . 2_777 ?
O20 W1 O27 96.1(8) . 2_777 ?
O6 W1 O27 64.5(9) 2_777 2_777 ?
O21 W1 O27 65.8(11) . 2_777 ?
O14' W1 O27 48(2) 2_777 2_777 ?
O22 W1 O28 157.8(8) . . ?
O19 W1 O28 65.0(8) . . ?
O20 W1 O28 64.0(7) . . ?
O6 W1 O28 97.3(9) 2_777 . ?
O21 W1 O28 98.6(11) . . ?
O14' W1 O28 76(2) 2_777 . ?
O27 W1 O28 45.9(8) 2_777 . ?
O23 W2 O15' 119.8(19) . . ?
O23 W2 O26 101.5(11) . 2_777 ?
O15' W2 O26 82.9(15) . 2_777 ?
O23 W2 O25 100.9(10) . . ?
O15' W2 O25 83.9(15) . . ?
O26 W2 O25 157.4(10) 2_777 . ?
O23 W2 O19 103.1(10) . . ?
O15' W2 O19 137.1(18) . . ?
O26 W2 O19 89.5(8) 2_777 . ?
O25 W2 O19 87.7(6) . . ?
O23 W2 O15 98.9(10) . . ?
O15' W2 O15 20.9(16) . . ?
O26 W2 O15 86.7(8) 2_777 . ?
O25 W2 O15 87.6(7) . . ?
O19 W2 O15 158.0(10) . . ?
O23 W2 O16 157.0(11) . . ?
O15' W2 O16 44.2(18) . . ?
O26 W2 O16 64.0(10) 2_777 . ?
O25 W2 O16 94.0(9) . . ?
O19 W2 O16 94.8(9) . . ?
O15 W2 O16 64.1(9) . . ?
O23 W2 O28 158.4(10) . . ?
O15' W2 O28 75.0(18) . . ?
O26 W2 O28 95.6(10) 2_777 . ?
O25 W2 O28 63.2(7) . . ?
O19 W2 O28 63.7(8) . . ?
O15 W2 O28 95.1(9) . . ?
O16 W2 O28 44.4(9) . . ?
O14' W3 O13 121(4) . . ?
O14' W3 O21 27(3) . 2_777 ?
O13 W3 O21 102.0(11) . 2_777 ?
O14' W3 O15' 119(4) . . ?
O13 W3 O15' 115.3(18) . . ?
O21 W3 O15' 142.5(19) 2_777 . ?
O14' W3 O12 103(4) . . ?
O13 W3 O12 103.1(8) . . ?
O21 W3 O12 91.5(9) 2_777 . ?
O15' W3 O12 84.6(15) . . ?
O14' W3 O14 69(4) . . ?
O13 W3 O14 100.7(8) . . ?
O21 W3 O14 90.2(8) 2_777 . ?
O15' W3 O14 79.1(14) . . ?
O12 W3 O14 155.2(8) . . ?
O14' W3 O15 138(3) . . ?
O13 W3 O15 95.1(9) . . ?
O21 W3 O15 162.7(12) 2_777 . ?
O15' W3 O15 20.2(15) . . ?
O12 W3 O15 87.2(9) . . ?
O14 W3 O15 83.9(8) . . ?
O14' W3 O27 54(4) . . ?
O13 W3 O27 164.3(8) . . ?
O21 W3 O27 67.9(11) 2_777 . ?
O15' W3 O27 76.5(17) . . ?
O12 W3 O27 66.5(8) . . ?
O14 W3 O27 91.5(7) . . ?
O15 W3 O27 95.9(9) . . ?
O14' W3 O16 78(4) . . ?
O13 W3 O16 148.1(9) . . ?
O21 W3 O16 103.0(12) 2_777 . ?
O15' W3 O16 40.9(17) . . ?
O12 W3 O16 95.8(9) . . ?
O14 W3 O16 59.8(8) . . ?
O15 W3 O16 60.0(9) . . ?
O27 W3 O16 47.4(9) . . ?
O9 W4 O24 102.4(9) . . ?
O9 W4 O25 101.1(8) . . ?
O24 W4 O25 156.5(9) . . ?
O9 W4 O11 108.8(8) . . ?
O24 W4 O11 87.6(8) . . ?
O25 W4 O11 85.2(8) . . ?
O9 W4 O20 101.6(7) . . ?
O24 W4 O20 86.3(8) . . ?
O25 W4 O20 88.7(6) . . ?
O11 W4 O20 149.7(8) . . ?
O9 W4 O11' 86.7(12) . . ?
O24 W4 O11' 83.7(11) . . ?
O25 W4 O11' 98.0(11) . . ?
O11 W4 O11' 23.7(10) . . ?
O20 W4 O11' 168.2(12) . . ?
O9 W4 O17 156.0(8) . . ?
O24 W4 O17 61.9(8) . . ?
O25 W4 O17 95.8(8) . . ?
O11 W4 O17 55.7(8) . . ?
O20 W4 O17 95.6(7) . . ?
O11' W4 O17 74.1(12) . . ?
O9 W4 O28 158.9(8) . . ?
O24 W4 O28 92.3(9) . . ?
O25 W4 O28 64.9(8) . . ?
O11 W4 O28 86.7(8) . . ?
O20 W4 O28 63.9(7) . . ?
O17 W4 O28 45.1(7) . . ?
O8 W5 O7 100.3(9) . . ?
O8 W5 O14 105.1(8) . 2_777 ?
O7 W5 O14 154.4(8) . 2_777 ?
O8 W5 O26 101.3(10) . . ?
O7 W5 O26 91.0(9) . . ?
O14 W5 O26 86.9(8) 2_777 . ?
O8 W5 O24 102.1(9) . . ?
O7 W5 O24 87.7(10) . . ?
O14 W5 O24 84.3(8) 2_777 . ?
O26 W5 O24 156.4(9) . . ?
O8 W5 O17 156.1(8) . . ?
O7 W5 O17 63.2(8) . . ?
O14 W5 O17 91.6(7) 2_777 . ?
O26 W5 O17 96.4(9) . . ?
O24 W5 O17 62.2(8) . . ?
O8 W5 O16 156.1(9) . 2_777 ?
O7 W5 O16 96.2(9) . 2_777 ?
O14 W5 O16 60.6(8) 2_777 2_777 ?
O26 W5 O16 61.1(10) . 2_777 ?
O24 W5 O16 95.6(10) . 2_777 ?
O17 W5 O16 47.7(8) . 2_777 ?
O5 W6 O11 110.8(9) . . ?
O5 W6 O12 101.9(8) . . ?
O11 W6 O12 88.1(9) . . ?
O5 W6 O7 97.4(8) . . ?
O11 W6 O7 85.3(9) . . ?
O12 W6 O7 160.7(8) . . ?
O5 W6 O6 96.4(9) . . ?
O11 W6 O6 152.8(9) . . ?
O12 W6 O6 86.9(10) . . ?
O7 W6 O6 90.7(10) . . ?
O5 W6 O11' 91.1(11) . . ?
O11 W6 O11' 21.4(9) . . ?
O12 W6 O11' 100.4(11) . . ?
O7 W6 O11' 79.4(11) . . ?
O6 W6 O11' 168.3(11) . . ?
O5 W6 O17 155.2(7) . . ?
O11 W6 O17 56.9(8) . . ?
O12 W6 O17 99.2(8) . . ?
O7 W6 O17 62.1(8) . . ?
O6 W6 O17 97.6(8) . . ?
O11' W6 O17 72.4(10) . . ?
O5 W6 O27 155.0(8) . . ?
O11 W6 O27 90.5(9) . . ?
O12 W6 O27 64.6(8) . . ?
O7 W6 O27 97.2(8) . . ?
O6 W6 O27 63.3(8) . . ?
O11' W6 O27 111.5(10) . . ?
O17 W6 O27 48.8(7) . . ?
O28 Si1 O28 180.0 2_777 . ?
O28 Si1 O16 111.5(13) 2_777 . ?
O28 Si1 O16 68.5(13) . . ?
O28 Si1 O16 68.5(13) 2_777 2_777 ?
O28 Si1 O16 111.5(13) . 2_777 ?
O16 Si1 O16 180.0(19) . 2_777 ?
O28 Si1 O17 110.9(11) 2_777 . ?
O28 Si1 O17 69.1(11) . . ?
O16 Si1 O17 107.8(12) . . ?
O16 Si1 O17 72.2(12) 2_777 . ?
O28 Si1 O17 69.1(11) 2_777 2_777 ?
O28 Si1 O17 110.9(11) . 2_777 ?
O16 Si1 O17 72.2(12) . 2_777 ?
O16 Si1 O17 107.8(12) 2_777 2_777 ?
O17 Si1 O17 180.0 . 2_777 ?
O28 Si1 O27 70.0(11) 2_777 . ?
O28 Si1 O27 110.0(11) . . ?
O16 Si1 O27 71.2(12) . . ?
O16 Si1 O27 108.8(12) 2_777 . ?
O17 Si1 O27 72.2(10) . . ?
O17 Si1 O27 107.8(10) 2_777 . ?
O28 Si1 O27 110.0(11) 2_777 2_777 ?
O28 Si1 O27 70.0(11) . 2_777 ?
O16 Si1 O27 108.8(12) . 2_777 ?
O16 Si1 O27 71.2(12) 2_777 2_777 ?
O17 Si1 O27 107.8(10) . 2_777 ?
O17 Si1 O27 72.2(10) 2_777 2_777 ?
O27 Si1 O27 180.0 . 2_777 ?
O11 O11' W4 69(2) . . ?
O11 O11' W6 52(3) . . ?
W4 O11' W6 115.5(17) . . ?
O15 O15' W3' 85(5) . . ?
O15 O15' O16 158(6) . . ?
W3' O15' O16 92(3) . . ?
O15 O15' W2 89(5) . . ?
W3' O15' W2 157(3) . . ?
O16 O15' W2 85(2) . . ?
O15 O15' W3 90(5) . . ?
W3' O15' W3 10.2(4) . . ?
O16 O15' W3 90(3) . . ?
W2 O15' W3 166(3) . . ?
O15' W3' O14' 123(4) . . ?
O15' W3' O15 24.7(18) . . ?
O14' W3' O15 147(3) . . ?
O15' W3' O14 95.4(17) . . ?
O14' W3' O14 71(3) . . ?
O15 W3' O14 103.1(9) . . ?
O15' W3' O13 132(2) . . ?
O14' W3' O13 104(3) . . ?
O15 W3' O13 108.0(10) . . ?
O14 W3' O13 108.1(8) . . ?
O15' W3' O12 85.0(17) . . ?
O14' W3' O12 85(3) . . ?
O15 W3' O12 89.5(9) . . ?
O14 W3' O12 150.7(8) . . ?
O13 W3' O12 92.4(8) . . ?
O15' W3' O21 137(2) . 2_777 ?
O14' W3' O21 19(3) . 2_777 ?
O15 W3' O21 159.3(11) . 2_777 ?
O14 W3' O21 84.4(8) . 2_777 ?
O13 W3' O21 87.3(10) . 2_777 ?
O12 W3' O21 75.7(8) . 2_777 ?
O15' W3' O16 45(2) . . ?
O14' W3' O16 80(3) . . ?
O15 W3' O16 68.4(11) . . ?
O14 W3' O16 66.5(9) . . ?
O13 W3' O16 171.7(9) . . ?
O12 W3' O16 94.9(9) . . ?
O21 W3' O16 98.1(11) 2_777 . ?
O15' W3' O27 77(2) . . ?
O14' W3' O27 49(3) . . ?
O15 W3' O27 100.4(10) . . ?
O14 W3' O27 91.4(8) . . ?
O13 W3' O27 140.3(8) . . ?
O12 W3' O27 60.1(7) . . ?
O21 W3' O27 59.8(9) 2_777 . ?
O16 W3' O27 47.7(9) . . ?
O21 O14' W3 112(8) 2_777 . ?
O21 O14' W3' 125(8) 2_777 . ?
O21 O14' W1 55(6) 2_777 2_777 ?
W3 O14' W1 143(5) . 2_777 ?
W3' O14' W1 153(5) . 2_777 ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C68 H68A 109.5 . . ?
C18 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C18 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C31 H31A 109.5 . . ?
C28 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C28 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C18 C19' H19D 109.5 . . ?
C18 C19' H19E 109.5 . . ?
H19D C19' H19E 109.5 . . ?
C18 C19' H19F 109.5 . . ?
H19D C19' H19F 109.5 . . ?
H19E C19' H19F 109.5 . . ?
C18 C68' H68D 109.5 . . ?
C18 C68' H68E 109.5 . . ?
H68D C68' H68E 109.5 . . ?
C18 C68' H68F 109.5 . . ?
H68D C68' H68F 109.5 . . ?
H68E C68' H68F 109.5 . . ?
C18 C20' H20D 109.5 . . ?
C18 C20' H20E 109.5 . . ?
H20D C20' H20E 109.5 . . ?
C18 C20' H20F 109.5 . . ?
H20D C20' H20F 109.5 . . ?
H20E C20' H20F 109.5 . . ?
C28 C31' H31D 109.5 . . ?
C28 C31' H31E 109.5 . . ?
H31D C31' H31E 109.5 . . ?
C28 C31' H31F 109.5 . . ?
H31D C31' H31F 109.5 . . ?
H31E C31' H31F 109.5 . . ?
C28 C29' H29D 109.5 . . ?
C28 C29' H29E 109.5 . . ?
H29D C29' H29E 109.5 . . ?
C28 C29' H29F 109.5 . . ?
H29D C29' H29F 109.5 . . ?
H29E C29' H29F 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
C2 C4 C5 C10 66(3) . . . . ?
C1 C4 C5 C10 -170(2) . . . . ?
C3 C4 C5 C10 -57(3) . . . . ?
C2 C4 C5 C6 -115(2) . . . . ?
C1 C4 C5 C6 9(3) . . . . ?
C3 C4 C5 C6 123(2) . . . . ?
C10 C5 C6 C7 -3(3) . . . . ?
C4 C5 C6 C7 177.8(19) . . . . ?
C5 C6 C7 C8 1(3) . . . . ?
C5 C6 C7 C41 175.4(16) . . . . ?
C6 C7 C8 O4 -177.0(17) . . . . ?
C41 C7 C8 O4 9(3) . . . . ?
C6 C7 C8 C9 4(3) . . . . ?
C41 C7 C8 C9 -169.7(15) . . . . ?
C7 C8 C9 C10 -8(3) . . . . ?
O4 C8 C9 C10 173.2(16) . . . . ?
C7 C8 C9 C11 170.7(18) . . . . ?
O4 C8 C9 C11 -8(2) . . . . ?
C6 C5 C10 C9 -2(3) . . . . ?
C4 C5 C10 C9 177.7(19) . . . . ?
C8 C9 C10 C5 7(3) . . . . ?
C11 C9 C10 C5 -171.8(19) . . . . ?
C10 C9 C11 C12 80(2) . . . . ?
C8 C9 C11 C12 -98.3(19) . . . . ?
C9 C11 C12 C17 -73(2) . . . . ?
C9 C11 C12 C13 93(2) . . . . ?
C17 C12 C13 O2 176.4(18) . . . . ?
C11 C12 C13 O2 11(3) . . . . ?
C17 C12 C13 C14 -4(3) . . . . ?
C11 C12 C13 C14 -169.5(17) . . . . ?
C12 C13 C14 C15 1(3) . . . . ?
O2 C13 C14 C15 -179.5(17) . . . . ?
C12 C13 C14 C21 172.2(18) . . . . ?
O2 C13 C14 C21 -8(3) . . . . ?
C13 C14 C15 C16 -2(3) . . . . ?
C21 C14 C15 C16 -174.2(19) . . . . ?
C14 C15 C16 C17 6(3) . . . . ?
C14 C15 C16 C18 176.8(19) . . . . ?
C13 C12 C17 C16 8(3) . . . . ?
C11 C12 C17 C16 174.0(18) . . . . ?
C15 C16 C17 C12 -9(3) . . . . ?
C18 C16 C17 C12 179.6(18) . . . . ?
C15 C16 C18 C20 -118(3) . . . . ?
C17 C16 C18 C20 53(3) . . . . ?
C15 C16 C18 C19 120(3) . . . . ?
C17 C16 C18 C19 -69(3) . . . . ?
C15 C16 C18 C68' 61(4) . . . . ?
C17 C16 C18 C68' -128(4) . . . . ?
C15 C16 C18 C20' -71(4) . . . . ?
C17 C16 C18 C20' 100(4) . . . . ?
C15 C16 C18 C19' 178(4) . . . . ?
C17 C16 C18 C19' -11(4) . . . . ?
C15 C16 C18 C68 6(3) . . . . ?
C17 C16 C18 C68 176(2) . . . . ?
C15 C14 C21 C22 80(2) . . . . ?
C13 C14 C21 C22 -91(2) . . . . ?
C14 C21 C22 C27 -84(2) . . . . ?
C14 C21 C22 C23 95(3) . . . . ?
C27 C22 C23 C24 10(3) . . . . ?
C21 C22 C23 C24 -169(2) . . . . ?
C27 C22 C23 O1 -172.7(18) . . . . ?
C21 C22 C23 O1 8(3) . . . . ?
O1 C23 C24 C25 176(2) . . . . ?
C22 C23 C24 C25 -6(3) . . . . ?
O1 C23 C24 C32 -10(3) . . . . ?
C22 C23 C24 C32 168(2) . . . . ?
C23 C24 C25 C26 -2(4) . . . . ?
C32 C24 C25 C26 -176(2) . . . . ?
C24 C25 C26 C27 7(4) . . . . ?
C24 C25 C26 C28 -179(2) . . . . ?
C23 C22 C27 C26 -4(3) . . . . ?
C21 C22 C27 C26 175(2) . . . . ?
C25 C26 C27 C22 -3(4) . . . . ?
C28 C26 C27 C22 -177(2) . . . . ?
C27 C26 C28 C29 -4(5) . . . . ?
C25 C26 C28 C29 -178(4) . . . . ?
C27 C26 C28 C31' 157(4) . . . . ?
C25 C26 C28 C31' -16(5) . . . . ?
C27 C26 C28 C31 119(3) . . . . ?
C25 C26 C28 C31 -55(4) . . . . ?
C27 C26 C28 C30 -111(3) . . . . ?
C25 C26 C28 C30 76(4) . . . . ?
C27 C26 C28 C29' 20(6) . . . . ?
C25 C26 C28 C29' -153(6) . . . . ?
C23 C24 C32 C33 -98(3) . . . . ?
C25 C24 C32 C33 75(3) . . . . ?
C24 C32 C33 C38 -86(2) . . . . ?
C24 C32 C33 C34 92(2) . . . . ?
C38 C33 C34 O3 -178.9(16) . . . . ?
C32 C33 C34 O3 3(2) . . . . ?
C38 C33 C34 C35 0(3) . . . . ?
C32 C33 C34 C35 -177.4(16) . . . . ?
O3 C34 C35 C36 176.7(16) . . . . ?
C33 C34 C35 C36 -3(2) . . . . ?
O3 C34 C35 C41 -10(2) . . . . ?
C33 C34 C35 C41 171.0(16) . . . . ?
C34 C35 C36 C37 4(3) . . . . ?
C41 C35 C36 C37 -169.6(19) . . . . ?
C35 C36 C37 C38 -3(3) . . . . ?
C35 C36 C37 C39 179(2) . . . . ?
C34 C33 C38 C37 1(3) . . . . ?
C32 C33 C38 C37 178.7(17) . . . . ?
C36 C37 C38 C33 0(3) . . . . ?
C39 C37 C38 C33 178.6(19) . . . . ?
C36 C37 C39 C70 -37(3) . . . . ?
C38 C37 C39 C70 144(3) . . . . ?
C36 C37 C39 C72 81(3) . . . . ?
C38 C37 C39 C72 -98(3) . . . . ?
C36 C37 C39 C71 -161(3) . . . . ?
C38 C37 C39 C71 21(3) . . . . ?
C36 C35 C41 C7 82(2) . . . . ?
C34 C35 C41 C7 -91(2) . . . . ?
C6 C7 C41 C35 -73(2) . . . . ?
C8 C7 C41 C35 101(2) . . . . ?
N3 C43 C44 C45 4(3) . . . . ?
N3 C43 C44 C42 -177(2) . . . . ?
O3 C42 C44 C45 -4(3) . . . . ?
O3 C42 C44 C43 176.6(18) . . . . ?
C43 C44 C45 C46 -3(3) . . . . ?
C42 C44 C45 C46 178(2) . . . . ?
C44 C45 C46 C47 2(3) . . . . ?
C45 C46 C47 N3 -2(3) . . . . ?
N4 C49 C50 C51 -2(3) . . . . ?
N4 C49 C50 C48 173.9(17) . . . . ?
O4 C48 C50 C51 63(3) . . . . ?
O4 C48 C50 C49 -112.4(19) . . . . ?
C49 C50 C51 C52 2(3) . . . . ?
C48 C50 C51 C52 -174(2) . . . . ?
C50 C51 C52 C53 -3(4) . . . . ?
C51 C52 C53 N4 5(4) . . . . ?
N2 C55 C56 C57 1(3) . . . . ?
N2 C55 C56 C54 -173.1(18) . . . . ?
O2 C54 C56 C57 111(3) . . . . ?
O2 C54 C56 C55 -75(3) . . . . ?
C55 C56 C57 C58 -3(3) . . . . ?
C54 C56 C57 C58 171(2) . . . . ?
C56 C57 C58 C59 3(4) . . . . ?
C57 C58 C59 N2 -2(3) . . . . ?
N1 C61 C62 C63 4(3) . . . . ?
N1 C61 C62 C60 178.5(18) . . . . ?
O1 C60 C62 C63 -80(3) . . . . ?
O1 C60 C62 C61 106(2) . . . . ?
C61 C62 C63 C64 -5(3) . . . . ?
C60 C62 C63 C64 -179(2) . . . . ?
C62 C63 C64 C65 7(3) . . . . ?
C63 C64 C65 N1 -9(3) . . . . ?
C64 C65 N1 C61 7(3) . . . . ?
C64 C65 N1 Cu1 164.3(17) . . . . ?
C62 C61 N1 C65 -5(3) . . . . ?
C62 C61 N1 Cu1 -163.5(15) . . . . ?
N2 Cu1 N1 C65 -140(3) 1_565 . . . ?
N2 Cu1 N1 C61 18(5) 1_565 . . . ?
C56 C55 N2 C59 0(3) . . . . ?
C56 C55 N2 Cu1 172.2(13) . . . 1_545 ?
C58 C59 N2 C55 1(3) . . . . ?
C58 C59 N2 Cu1 -171.4(15) . . . 1_545 ?
C44 C43 N3 C47 -4(3) . . . . ?
C44 C43 N3 Cu2 175.6(15) . . . 2_667 ?
C46 C47 N3 C43 3(3) . . . . ?
C46 C47 N3 Cu2 -176.6(18) . . . 2_667 ?
C52 C53 N4 C49 -5(4) . . . . ?
C52 C53 N4 Cu2 -176.2(19) . . . . ?
C50 C49 N4 C53 3(3) . . . . ?
C50 C49 N4 Cu2 174.1(14) . . . . ?
N3 Cu2 N4 C53 -35(4) 2_667 . . . ?
N3 Cu2 N4 C49 154(3) 2_667 . . . ?
C24 C23 O1 C60 -68(3) . . . . ?
C22 C23 O1 C60 114(2) . . . . ?
C62 C60 O1 C23 -100(2) . . . . ?
C12 C13 O2 C54 109(2) . . . . ?
C14 C13 O2 C54 -71(3) . . . . ?
C56 C54 O2 C13 -24(4) . . . . ?
C33 C34 O3 C42 97(2) . . . . ?
C35 C34 O3 C42 -82(2) . . . . ?
C44 C42 O3 C34 175.8(19) . . . . ?
C7 C8 O4 C48 112(2) . . . . ?
C9 C8 O4 C48 -70(2) . . . . ?
C50 C48 O4 C8 -95.5(19) . . . . ?
O15' O16 O28 Si1 -139(2) . . . . ?
W3' O16 O28 Si1 -108(2) . . . . ?
W2 O16 O28 Si1 178.6(10) . . . . ?
W5 O16 O28 Si1 97(2) 2_777 . . . ?
W3 O16 O28 Si1 -96(2) . . . . ?
O15' O16 O28 W4 -28(3) . . . . ?
Si1 O16 O28 W4 110.6(18) . . . . ?
W3' O16 O28 W4 2(3) . . . . ?
W2 O16 O28 W4 -70.8(17) . . . . ?
W5 O16 O28 W4 -152.3(14) 2_777 . . . ?
W3 O16 O28 W4 15(3) . . . . ?
O15' O16 O28 W1 113(2) . . . . ?
Si1 O16 O28 W1 -107.9(17) . . . . ?
W3' O16 O28 W1 143.6(16) . . . . ?
W2 O16 O28 W1 70.7(16) . . . . ?
W5 O16 O28 W1 -11(3) 2_777 . . . ?
W3 O16 O28 W1 156.3(13) . . . . ?
O15' O16 O28 W2 42.5(19) . . . . ?
Si1 O16 O28 W2 -178.6(10) . . . . ?
W3' O16 O28 W2 73(2) . . . . ?
W5 O16 O28 W2 -81(2) 2_777 . . . ?
W3 O16 O28 W2 85.5(19) . . . . ?
W2 O19 W1 O22 156.8(16) . . . . ?
W2 O19 W1 O20 57.1(16) . . . . ?
W2 O19 W1 O6 -103.2(17) . . . 2_777 ?
W2 O19 W1 O21 -27(3) . . . . ?
W2 O19 W1 O14' -16(4) . . . 2_777 ?
W2 O19 W1 O27 -38.9(16) . . . 2_777 ?
W2 O19 W1 O28 -5.2(14) . . . . ?
W4 O20 W1 O22 -156.0(14) . . . . ?
W4 O20 W1 O19 -55.3(16) . . . . ?
W4 O20 W1 O6 29(3) . . . 2_777 ?
W4 O20 W1 O21 107.3(17) . . . . ?
W4 O20 W1 O14' 87(3) . . . 2_777 ?
W4 O20 W1 O27 41.6(16) . . . 2_777 ?
W4 O20 W1 O28 7.8(13) . . . . ?
W3' O13 W3 O14' 126(4) . . . . ?
W3' O13 W3 O21 146.3(10) . . . 2_777 ?
W3' O13 W3 O15' -29.2(17) . . . . ?
W3' O13 W3 O12 -119.4(11) . . . . ?
W3' O13 W3 O14 53.7(9) . . . . ?
W3' O13 W3 O15 -31.0(9) . . . . ?
W3' O13 W3 O27 -166(3) . . . . ?
W3' O13 W3 O16 5.4(16) . . . . ?
W6 O12 W3 O14' -35(4) . . . . ?
W3' O12 W3 O14' -138(4) . . . . ?
W6 O12 W3 O13 -161.2(16) . . . . ?
W3' O12 W3 O13 95.1(12) . . . . ?
W6 O12 W3 O21 -58.6(19) . . . 2_777 ?
W3' O12 W3 O21 -162.3(14) . . . 2_777 ?
W6 O12 W3 O15' 84(2) . . . . ?
W3' O12 W3 O15' -20(2) . . . . ?
W6 O12 W3 O14 35(3) . . . . ?
W3' O12 W3 O14 -69(2) . . . . ?
W6 O12 W3 O15 104.1(18) . . . . ?
W3' O12 W3 O15 0.4(12) . . . . ?
W6 O12 W3 O27 6.4(15) . . . . ?
W3' O12 W3 O27 -97.3(13) . . . . ?
W6 O12 W3 O16 44.7(18) . . . . ?
W3' O12 W3 O16 -59.1(12) . . . . ?
W3' O14 W3 O14' 161(4) . . . . ?
W5 O14 W3 O14' 93(4) 2_777 . . . ?
W3' O14 W3 O13 -79.9(12) . . . . ?
W5 O14 W3 O13 -147.9(17) 2_777 . . . ?
W3' O14 W3 O21 177.9(14) . . . 2_777 ?
W5 O14 W3 O21 110(2) 2_777 . . 2_777 ?
W3' O14 W3 O15' 34.1(19) . . . . ?
W5 O14 W3 O15' -34(2) 2_777 . . . ?
W3' O14 W3 O12 84(2) . . . . ?
W5 O14 W3 O12 16(3) 2_777 . . . ?
W3' O14 W3 O15 14.2(12) . . . . ?
W5 O14 W3 O15 -53.8(18) 2_777 . . . ?
W3' O14 W3 O27 110.0(12) . . . . ?
W5 O14 W3 O27 42.0(19) 2_777 . . . ?
W3' O14 W3 O16 73.0(13) . . . . ?
W5 O14 W3 O16 4.9(16) 2_777 . . . ?
W5 O24 W4 O9 -150.5(16) . . . . ?
W5 O24 W4 O25 30(3) . . . . ?
W5 O24 W4 O11 -41.9(17) . . . . ?
W5 O24 W4 O20 108.4(17) . . . . ?
W5 O24 W4 O11' -65.3(19) . . . . ?
W5 O24 W4 O17 10.0(14) . . . . ?
W5 O24 W4 O28 44.7(17) . . . . ?
W2 O25 W4 O9 -153.8(14) . . . . ?
W2 O25 W4 O24 25(3) . . . . ?
W2 O25 W4 O11 98.0(16) . . . . ?
W2 O25 W4 O20 -52.3(15) . . . . ?
W2 O25 W4 O11' 118.0(17) . . . . ?
W2 O25 W4 O17 43.3(15) . . . . ?
W2 O25 W4 O28 9.4(13) . . . . ?
O11' O11 W4 O9 23(3) . . . . ?
W6 O11 W4 O9 144(2) . . . . ?
O11' O11 W4 O24 -80(3) . . . . ?
W6 O11 W4 O24 42(2) . . . . ?
O11' O11 W4 O25 123(3) . . . . ?
W6 O11 W4 O25 -116(2) . . . . ?
O11' O11 W4 O20 -158(3) . . . . ?
W6 O11 W4 O20 -37(3) . . . . ?
W6 O11 W4 O11' 122(4) . . . . ?
O11' O11 W4 O17 -137(3) . . . . ?
W6 O11 W4 O17 -15(2) . . . . ?
O11' O11 W4 O28 -172(3) . . . . ?
W6 O11 W4 O28 -51(2) . . . . ?
W6 O7 W5 O8 -159.7(19) . . . . ?
W6 O7 W5 O14 14(4) . . . 2_777 ?
W6 O7 W5 O26 99(2) . . . . ?
W6 O7 W5 O24 -57.9(19) . . . . ?
W6 O7 W5 O17 2.0(16) . . . . ?
W6 O7 W5 O16 38(2) . . . 2_777 ?
W2 O26 W5 O8 158.7(18) 2_777 . . . ?
W2 O26 W5 O7 -100.5(19) 2_777 . . . ?
W2 O26 W5 O14 53.9(18) 2_777 . . 2_777 ?
W2 O26 W5 O24 -14(3) 2_777 . . . ?
W2 O26 W5 O17 -37.4(19) 2_777 . . . ?
W2 O26 W5 O16 -4.0(16) 2_777 . . 2_777 ?
W4 O24 W5 O8 150.7(17) . . . . ?
W4 O24 W5 O7 50.6(17) . . . . ?
W4 O24 W5 O14 -105.1(17) . . . 2_777 ?
W4 O24 W5 O26 -37(3) . . . . ?
W4 O24 W5 O17 -10.2(14) . . . . ?
W4 O24 W5 O16 -45.4(18) . . . 2_777 ?
O11' O11 W6 O5 -23(3) . . . . ?
W4 O11 W6 O5 -140(2) . . . . ?
O11' O11 W6 O12 -125(3) . . . . ?
W4 O11 W6 O12 118(2) . . . . ?
O11' O11 W6 O7 73(3) . . . . ?
W4 O11 W6 O7 -44(2) . . . . ?
O11' O11 W6 O6 155(3) . . . . ?
W4 O11 W6 O6 38(4) . . . . ?
W4 O11 W6 O11' -117(4) . . . . ?
O11' O11 W6 O17 132(3) . . . . ?
W4 O11 W6 O17 15(2) . . . . ?
O11' O11 W6 O27 170(3) . . . . ?
W4 O11 W6 O27 53(2) . . . . ?
W3 O12 W6 O5 151.4(17) . . . . ?
W3' O12 W6 O5 165.9(16) . . . . ?
W3 O12 W6 O11 -97.7(17) . . . . ?
W3' O12 W6 O11 -83.2(17) . . . . ?
W3 O12 W6 O7 -28(4) . . . . ?
W3' O12 W6 O7 -13(4) . . . . ?
W3 O12 W6 O6 55.5(17) . . . . ?
W3' O12 W6 O6 70.0(17) . . . . ?
W3 O12 W6 O11' -115.3(18) . . . . ?
W3' O12 W6 O11' -100.8(18) . . . . ?
W3 O12 W6 O17 -41.7(18) . . . . ?
W3' O12 W6 O17 -27.2(18) . . . . ?
W3 O12 W6 O27 -6.3(14) . . . . ?
W3' O12 W6 O27 8.2(14) . . . . ?
W5 O7 W6 O5 163.3(19) . . . . ?
W5 O7 W6 O11 53(2) . . . . ?
W5 O7 W6 O12 -18(4) . . . . ?
W5 O7 W6 O6 -100(2) . . . . ?
W5 O7 W6 O11' 74(2) . . . . ?
W5 O7 W6 O17 -2.0(16) . . . . ?
W5 O7 W6 O27 -37(2) . . . . ?
W4 O28 Si1 O16 -119.1(16) . . . . ?
W1 O28 Si1 O16 117.9(16) . . . . ?
W2 O28 Si1 O16 1.5(11) . . . . ?
O16 O28 Si1 O16 180.002(10) . . . 2_777 ?
W4 O28 Si1 O16 60.9(16) . . . 2_777 ?
W1 O28 Si1 O16 -62.1(16) . . . 2_777 ?
W2 O28 Si1 O16 -178.5(11) . . . 2_777 ?
O16 O28 Si1 O17 120.1(13) . . . . ?
W4 O28 Si1 O17 1.0(11) . . . . ?
W1 O28 Si1 O17 -122.0(15) . . . . ?
W2 O28 Si1 O17 121.6(14) . . . . ?
O16 O28 Si1 O17 -59.9(13) . . . 2_777 ?
W4 O28 Si1 O17 -179.0(11) . . . 2_777 ?
W1 O28 Si1 O17 58.0(15) . . . 2_777 ?
W2 O28 Si1 O17 -58.4(14) . . . 2_777 ?
O16 O28 Si1 O27 59.3(13) . . . . ?
W4 O28 Si1 O27 -59.8(16) . . . . ?
W1 O28 Si1 O27 177.2(11) . . . . ?
W2 O28 Si1 O27 60.8(14) . . . . ?
O16 O28 Si1 O27 -120.7(14) . . . 2_777 ?
W4 O28 Si1 O27 120.2(16) . . . 2_777 ?
W1 O28 Si1 O27 -2.8(11) . . . 2_777 ?
W2 O28 Si1 O27 -119.2(14) . . . 2_777 ?
O15' O16 Si1 O28 -114(3) . . . 2_777 ?
O28 O16 Si1 O28 179.997(9) . . . 2_777 ?
W3' O16 Si1 O28 -57(2) . . . 2_777 ?
W2 O16 Si1 O28 178.4(12) . . . 2_777 ?
W5 O16 Si1 O28 55.8(16) 2_777 . . 2_777 ?
W3 O16 Si1 O28 -56.0(16) . . . 2_777 ?
O15' O16 Si1 O28 66(3) . . . . ?
W3' O16 Si1 O28 123(2) . . . . ?
W2 O16 Si1 O28 -1.6(12) . . . . ?
W5 O16 Si1 O28 -124.2(16) 2_777 . . . ?
W3 O16 Si1 O28 124.0(16) . . . . ?
O15' O16 Si1 O17 8(4) . . . . ?
O28 O16 Si1 O17 -58.1(12) . . . . ?
W3' O16 Si1 O17 64.5(19) . . . . ?
W2 O16 Si1 O17 -59.7(17) . . . . ?
W5 O16 Si1 O17 177.7(11) 2_777 . . . ?
W3 O16 Si1 O17 65.9(16) . . . . ?
O15' O16 Si1 O17 -172(4) . . . 2_777 ?
O28 O16 Si1 O17 121.9(12) . . . 2_777 ?
W3' O16 Si1 O17 -115.5(19) . . . 2_777 ?
W2 O16 Si1 O17 120.3(17) . . . 2_777 ?
W5 O16 Si1 O17 -2.3(11) 2_777 . . 2_777 ?
W3 O16 Si1 O17 -114.1(16) . . . 2_777 ?
O15' O16 Si1 O27 -55(3) . . . . ?
O28 O16 Si1 O27 -121.4(13) . . . . ?
W3' O16 Si1 O27 1.1(15) . . . . ?
W2 O16 Si1 O27 -123.0(18) . . . . ?
W5 O16 Si1 O27 114.4(17) 2_777 . . . ?
W3 O16 Si1 O27 2.6(12) . . . . ?
O15' O16 Si1 O27 125(3) . . . 2_777 ?
O28 O16 Si1 O27 58.6(13) . . . 2_777 ?
W3' O16 Si1 O27 -178.9(15) . . . 2_777 ?
W2 O16 Si1 O27 57.0(18) . . . 2_777 ?
W5 O16 Si1 O27 -65.6(17) 2_777 . . 2_777 ?
W3 O16 Si1 O27 -177.4(12) . . . 2_777 ?
W5 O17 Si1 O28 -60.2(14) . . . 2_777 ?
W6 O17 Si1 O28 60.6(15) . . . 2_777 ?
W4 O17 Si1 O28 179.0(10) . . . 2_777 ?
W5 O17 Si1 O28 119.8(14) . . . . ?
W6 O17 Si1 O28 -119.4(15) . . . . ?
W4 O17 Si1 O28 -1.0(10) . . . . ?
W5 O17 Si1 O16 177.5(12) . . . . ?
W6 O17 Si1 O16 -61.6(16) . . . . ?
W4 O17 Si1 O16 56.8(15) . . . . ?
W5 O17 Si1 O16 -2.5(12) . . . 2_777 ?
W6 O17 Si1 O16 118.4(16) . . . 2_777 ?
W4 O17 Si1 O16 -123.2(15) . . . 2_777 ?
W5 O17 Si1 O27 -119.8(15) . . . . ?
W6 O17 Si1 O27 1.1(12) . . . . ?
W4 O17 Si1 O27 119.5(14) . . . . ?
W5 O17 Si1 O27 60.2(15) . . . 2_777 ?
W6 O17 Si1 O27 -178.9(12) . . . 2_777 ?
W4 O17 Si1 O27 -60.5(14) . . . 2_777 ?
W3 O27 Si1 O28 119.3(17) . . . 2_777 ?
W1 O27 Si1 O28 -2.9(12) 2_777 . . 2_777 ?
W6 O27 Si1 O28 -122.1(16) . . . 2_777 ?
W3' O27 Si1 O28 121.4(14) . . . 2_777 ?
W3 O27 Si1 O28 -60.7(17) . . . . ?
W1 O27 Si1 O28 177.1(12) 2_777 . . . ?
W6 O27 Si1 O28 57.9(16) . . . . ?
W3' O27 Si1 O28 -58.6(14) . . . . ?
W3 O27 Si1 O16 -3.0(14) . . . . ?
W1 O27 Si1 O16 -125.2(17) 2_777 . . . ?
W6 O27 Si1 O16 115.5(17) . . . . ?
W3' O27 Si1 O16 -0.9(12) . . . . ?
W3 O27 Si1 O16 177.0(14) . . . 2_777 ?
W1 O27 Si1 O16 54.8(17) 2_777 . . 2_777 ?
W6 O27 Si1 O16 -64.5(17) . . . 2_777 ?
W3' O27 Si1 O16 179.1(12) . . . 2_777 ?
W3 O27 Si1 O17 -119.6(16) . . . . ?
W1 O27 Si1 O17 118.2(15) 2_777 . . . ?
W6 O27 Si1 O17 -1.1(12) . . . . ?
W3' O27 Si1 O17 -117.6(14) . . . . ?
W3 O27 Si1 O17 60.4(16) . . . 2_777 ?
W1 O27 Si1 O17 -61.8(15) 2_777 . . 2_777 ?
W6 O27 Si1 O17 178.9(12) . . . 2_777 ?
W3' O27 Si1 O17 62.4(14) . . . 2_777 ?
W6 O11 O11' W4 -154.1(17) . . . . ?
W4 O11 O11' W6 154.1(17) . . . . ?
W2 O15 O15' W3' 157(2) . . . . ?
W3 O15 O15' W3' -8.5(4) . . . . ?
W3' O15 O15' O16 -83(17) . . . . ?
W2 O15 O15' O16 74(16) . . . . ?
W3 O15 O15' O16 -92(17) . . . . ?
W3' O15 O15' W2 -157(2) . . . . ?
W3 O15 O15' W2 -166(3) . . . . ?
W3' O15 O15' W3 8.5(4) . . . . ?
W2 O15 O15' W3 166(3) . . . . ?
Si1 O16 O15' O15 -180(100) . . . . ?
O28 O16 O15' O15 -131(17) . . . . ?
W3' O16 O15' O15 82(17) . . . . ?
W2 O16 O15' O15 -75(17) . . . . ?
W5 O16 O15' O15 10(18) 2_777 . . . ?
W3 O16 O15' O15 92(17) . . . . ?
Si1 O16 O15' W3' 99(3) . . . . ?
O28 O16 O15' W3' 147.7(19) . . . . ?
W2 O16 O15' W3' -157(3) . . . . ?
W5 O16 O15' W3' -72(2) 2_777 . . . ?
W3 O16 O15' W3' 10.0(5) . . . . ?
Si1 O16 O15' W2 -105(3) . . . . ?
O28 O16 O15' W2 -55.6(19) . . . . ?
W3' O16 O15' W2 157(3) . . . . ?
W5 O16 O15' W2 85.0(17) 2_777 . . . ?
W3 O16 O15' W2 167(3) . . . . ?
Si1 O16 O15' W3 89(3) . . . . ?
O28 O16 O15' W3 137.7(17) . . . . ?
W3' O16 O15' W3 -10.0(5) . . . . ?
W2 O16 O15' W3 -167(3) . . . . ?
W5 O16 O15' W3 -81.6(18) 2_777 . . . ?
O23 W2 O15' O15 0(5) . . . . ?
O26 W2 O15' O15 99(5) 2_777 . . . ?
O25 W2 O15' O15 -99(5) . . . . ?
O19 W2 O15' O15 -179(3) . . . . ?
O16 W2 O15' O15 159(6) . . . . ?
O28 W2 O15' O15 -163(5) . . . . ?
O23 W2 O15' W3' -75(9) . . . . ?
O26 W2 O15' W3' 24(9) 2_777 . . . ?
O25 W2 O15' W3' -174(9) . . . . ?
O19 W2 O15' W3' 106(9) . . . . ?
O15 W2 O15' W3' -75(9) . . . . ?
O16 W2 O15' W3' 84(9) . . . . ?
O28 W2 O15' W3' 122(9) . . . . ?
O23 W2 O15' O16 -158.8(15) . . . . ?
O26 W2 O15' O16 -59.6(19) 2_777 . . . ?
O25 W2 O15' O16 102.0(19) . . . . ?
O19 W2 O15' O16 22(3) . . . . ?
O15 W2 O15' O16 -159(6) . . . . ?
O28 W2 O15' O16 38.2(16) . . . . ?
O23 W2 O15' W3 -89(13) . . . . ?
O26 W2 O15' W3 10(13) 2_777 . . . ?
O25 W2 O15' W3 172(14) . . . . ?
O19 W2 O15' W3 92(13) . . . . ?
O15 W2 O15' W3 -89(14) . . . . ?
O16 W2 O15' W3 70(13) . . . . ?
O28 W2 O15' W3 108(14) . . . . ?
O14' W3 O15' O15 -161(6) . . . . ?
O13 W3 O15' O15 -5(5) . . . . ?
O21 W3 O15' O15 -178(3) 2_777 . . . ?
O12 W3 O15' O15 97(4) . . . . ?
O14 W3 O15' O15 -102(4) . . . . ?
O27 W3 O15' O15 164(5) . . . . ?
O16 W3 O15' O15 -158(6) . . . . ?
O14' W3 O15' W3' -105(5) . . . . ?
O13 W3 O15' W3' 50(3) . . . . ?
O21 W3 O15' W3' -122(3) 2_777 . . . ?
O12 W3 O15' W3' 152(3) . . . . ?
O14 W3 O15' W3' -46(2) . . . . ?
O15 W3 O15' W3' 56(4) . . . . ?
O27 W3 O15' W3' -141(3) . . . . ?
O16 W3 O15' W3' -102(3) . . . . ?
O14' W3 O15' O16 -3(5) . . . . ?
O13 W3 O15' O16 152.8(16) . . . . ?
O21 W3 O15' O16 -20(3) 2_777 . . . ?
O12 W3 O15' O16 -105(2) . . . . ?
O14 W3 O15' O16 56.0(18) . . . . ?
O15 W3 O15' O16 158(6) . . . . ?
O27 W3 O15' O16 -38.2(18) . . . . ?
O14' W3 O15' W2 -72(14) . . . . ?
O13 W3 O15' W2 84(14) . . . . ?
O21 W3 O15' W2 -89(14) 2_777 . . . ?
O12 W3 O15' W2 -174(14) . . . . ?
O14 W3 O15' W2 -13(13) . . . . ?
O15 W3 O15' W2 89(14) . . . . ?
O27 W3 O15' W2 -107(14) . . . . ?
O16 W3 O15' W2 -69(13) . . . . ?
O15 O15' W3' O14' 180(5) . . . . ?
O16 O15' W3' O14' -22(5) . . . . ?
W2 O15' W3' O14' -104(9) . . . . ?
W3 O15' W3' O14' 56(4) . . . . ?
O16 O15' W3' O15 158(6) . . . . ?
W2 O15' W3' O15 76(9) . . . . ?
W3 O15' W3' O15 -124(4) . . . . ?
O15 O15' W3' O14 -110(4) . . . . ?
O16 O15' W3' O14 49(2) . . . . ?
W2 O15' W3' O14 -34(9) . . . . ?
W3 O15' W3' O14 126(2) . . . . ?
O15 O15' W3' O13 11(6) . . . . ?
O16 O15' W3' O13 169.2(13) . . . . ?
W2 O15' W3' O13 87(9) . . . . ?
W3 O15' W3' O13 -113(3) . . . . ?
O15 O15' W3' O12 100(4) . . . . ?
O16 O15' W3' O12 -102(2) . . . . ?
W2 O15' W3' O12 176(9) . . . . ?
W3 O15' W3' O12 -24(2) . . . . ?
O15 O15' W3' O21 163(3) . . . 2_777 ?
O16 O15' W3' O21 -39(3) . . . 2_777 ?
W2 O15' W3' O21 -121(8) . . . 2_777 ?
W3 O15' W3' O21 38.7(17) . . . 2_777 ?
O15 O15' W3' O16 -158(6) . . . . ?
W2 O15' W3' O16 -82(8) . . . . ?
W3 O15' W3' O16 78(3) . . . . ?
O15 O15' W3' O27 160(5) . . . . ?
O16 O15' W3' O27 -41.6(18) . . . . ?
W2 O15' W3' O27 -124(9) . . . . ?
W3 O15' W3' O27 36(2) . . . . ?
W2 O15 W3' O15' -30(4) . . . . ?
W3 O15 W3' O15' 80(5) . . . . ?
O15' O15 W3' O14' 0(8) . . . . ?
W2 O15 W3' O14' -31(6) . . . . ?
W3 O15 W3' O14' 80(6) . . . . ?
O15' O15 W3' O14 74(5) . . . . ?
W2 O15 W3' O14 43.7(18) . . . . ?
W3 O15 W3' O14 154(2) . . . . ?
O15' O15 W3' O13 -172(4) . . . . ?
W2 O15 W3' O13 157.9(15) . . . . ?
W3 O15 W3' O13 -92(2) . . . . ?
O15' O15 W3' O12 -79(4) . . . . ?
W2 O15 W3' O12 -109.6(16) . . . . ?
W3 O15 W3' O12 0.6(18) . . . . ?
O15' O15 W3' O21 -35(6) . . . 2_777 ?
W2 O15 W3' O21 -66(3) . . . 2_777 ?
W3 O15 W3' O21 44(2) . . . 2_777 ?
O15' O15 W3' O16 16(4) . . . . ?
W2 O15 W3' O16 -14.1(15) . . . . ?
W3 O15 W3' O16 96(2) . . . . ?
O15' O15 W3' O27 -20(5) . . . . ?
W2 O15 W3' O27 -50.2(17) . . . . ?
W3 O15 W3' O27 60.1(18) . . . . ?
W3 O14 W3' O15' -138(2) . . . . ?
W5 O14 W3' O15' -13(3) 2_777 . . . ?
W3 O14 W3' O14' -16(3) . . . . ?
W5 O14 W3' O14' 110(4) 2_777 . . . ?
W3 O14 W3' O15 -162.2(15) . . . . ?
W5 O14 W3' O15 -36.5(19) 2_777 . . . ?
W3 O14 W3' O13 83.6(12) . . . . ?
W5 O14 W3' O13 -150.7(15) 2_777 . . . ?
W3 O14 W3' O12 -48.9(17) . . . . ?
W5 O14 W3' O12 77(2) 2_777 . . . ?
W3 O14 W3' O21 -1.7(12) . . . 2_777 ?
W5 O14 W3' O21 124.0(17) 2_777 . . 2_777 ?
W3 O14 W3' O16 -103.1(13) . . . . ?
W5 O14 W3' O16 22.7(15) 2_777 . . . ?
W3 O14 W3' O27 -61.3(11) . . . . ?
W5 O14 W3' O27 64.5(16) 2_777 . . . ?
W3 O13 W3' O15' 134(2) . . . . ?
W3 O13 W3' O14' -36(3) . . . . ?
W3 O13 W3' O15 139.0(12) . . . . ?
W3 O13 W3' O14 -110.2(11) . . . . ?
W3 O13 W3' O12 48.7(9) . . . . ?
W3 O13 W3' O21 -26.9(8) . . . 2_777 ?
W3 O13 W3' O27 5.5(12) . . . . ?
O13 W3 O14' O21 49(10) . . . 2_777 ?
O15' W3 O14' O21 -157(6) . . . 2_777 ?
O12 W3 O14' O21 -65(8) . . . 2_777 ?
O14 W3 O14' O21 139(9) . . . 2_777 ?
O15 W3 O14' O21 -166(4) . . . 2_777 ?
O27 W3 O14' O21 -113(9) . . . 2_777 ?
O16 W3 O14' O21 -159(9) . . . 2_777 ?
O13 W3 O14' W3' -109(4) . . . . ?
O21 W3 O14' W3' -158(6) 2_777 . . . ?
O15' W3 O14' W3' 46(2) . . . . ?
O12 W3 O14' W3' 137(3) . . . . ?
O14 W3 O14' W3' -18(4) . . . . ?
O15 W3 O14' W3' 36(3) . . . . ?
O27 W3 O14' W3' 89(4) . . . . ?
O16 W3 O14' W3' 44(3) . . . . ?
O13 W3 O14' W1 109(8) . . . 2_777 ?
O21 W3 O14' W1 60(8) 2_777 . . 2_777 ?
O15' W3 O14' W1 -96(8) . . . 2_777 ?
O12 W3 O14' W1 -5(9) . . . 2_777 ?
O14 W3 O14' W1 -160(9) . . . 2_777 ?
O15 W3 O14' W1 -106(8) . . . 2_777 ?
O27 W3 O14' W1 -53(7) . . . 2_777 ?
O16 W3 O14' W1 -98(8) . . . 2_777 ?
O15' W3' O14' O21 -142(8) . . . 2_777 ?
O15 W3' O14' O21 -142(7) . . . 2_777 ?
O14 W3' O14' O21 134(10) . . . 2_777 ?
O13 W3' O14' O21 30(10) . . . 2_777 ?
O12 W3' O14' O21 -62(9) . . . 2_777 ?
O16 W3' O14' O21 -157(10) . . . 2_777 ?
O27 W3' O14' O21 -116(11) . . . 2_777 ?
O15' W3' O14' W3 -117(3) . . . . ?
O15 W3' O14' W3 -117(4) . . . . ?
O14 W3' O14' W3 160(4) . . . . ?
O13 W3' O14' W3 55(4) . . . . ?
O12 W3' O14' W3 -36(3) . . . . ?
O21 W3' O14' W3 25(7) 2_777 . . . ?
O16 W3' O14' W3 -132(4) . . . . ?
O27 W3' O14' W3 -91(4) . . . . ?
O15' W3' O14' W1 -63(11) . . . 2_777 ?
O15 W3' O14' W1 -63(13) . . . 2_777 ?
O14 W3' O14' W1 -147(11) . . . 2_777 ?
O13 W3' O14' W1 108(10) . . . 2_777 ?
O12 W3' O14' W1 17(10) . . . 2_777 ?
O21 W3' O14' W1 79(12) 2_777 . . 2_777 ?
O16 W3' O14' W1 -79(10) . . . 2_777 ?
O27 W3' O14' W1 -37(8) . . . 2_777 ?

_refine_diff_density_max         3.849
_refine_diff_density_min         -4.215
_refine_diff_density_rms         0.366


####################################################################### 
# 
# 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_compound-2
_database_code_depnum_ccdc_archive 'CCDC 1943919'
_audit_update_record             
;
2019-09-09 deposited with the CCDC.	2019-09-11 downloaded from the CCDC.
;
_audit_creation_date             2019-08-24
_audit_creation_method           
;
Olex2 1.3-dev
(compiled 2019.03.18 svn.r3573 for OlexSys, GUI svn.r5796)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C68 H76 Cd Cl2 N4 O4, C2 H3 N'
_chemical_formula_sum            'C70 H79 Cd Cl2 N5 O4'
_chemical_formula_weight         1237.68
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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      orthorhombic
_space_group_IT_number           60
_space_group_name_H-M_alt        'P b n a'
_space_group_name_Hall           '-P 2ac 2b'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x, -y+1/2, -z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x, y-1/2, z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   13.1543(5)
_cell_length_b                   24.6370(8)
_cell_length_c                   42.2769(16)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     13701.2(9)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    18681
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      29.0540
_cell_measurement_theta_min      3.6940
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.445
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.200
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             5184
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0352
_diffrn_reflns_av_unetI/netI     0.0221
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       50
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_number            77525
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         3.262
_diffrn_ambient_temperature      298.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini ultra'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10158
_reflns_number_total             12050
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.3-dev (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-dev (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.744
_refine_diff_density_min         -0.714
_refine_diff_density_rms         0.045
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     814
_refine_ls_number_reflns         12050
_refine_ls_number_restraints     140
_refine_ls_R_factor_all          0.0502
_refine_ls_R_factor_gt           0.0413
_refine_ls_restrained_S_all      1.035
_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)+(0.0421P)²+11.1393P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0996
_refine_ls_wR_factor_ref         0.1039
_refine_special_details          ?

_olex2_refinement_description    
;
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
 C52-C57 \\sim C52-C57A
 with sigma of 0.02
 C57-C59 \\sim C57A-C59A
 with sigma of 0.02
 C52-C58 \\sim C52-C58A
 with sigma of 0.04
 C52-C59 \\sim C52-C59A
 with sigma of 0.04
 C52-C60 \\sim C52-C60A
 with sigma of 0.04
 C57-C58 \\sim C57A-C58A
 with sigma of 0.04
 C57-C60 \\sim C57A-C60A
 with sigma of 0.04
 C58-C59 \\sim C58A-C59A
 with sigma of 0.04
 C58-C60 \\sim C58A-C60A
 with sigma of 0.04
 C59-C60 \\sim C59A-C60A
 with sigma of 0.04
 C66-C68 \\sim C66-C68A
 with sigma of 0.02
 C68-C69 \\sim C68A-C69A
 with sigma of 0.02
 C68-C70 \\sim C68A-C70A
 with sigma of 0.02
 C68-C71 \\sim C68A-C71A
 with sigma of 0.02
 C66-C69 \\sim C66-C69A
 with sigma of 0.04
 C66-C70 \\sim C66-C70A
 with sigma of 0.04
 C66-C71 \\sim C66-C71A
 with sigma of 0.04
 C69-C70 \\sim C69A-C70A
 with sigma of 0.04
 C69-C71 \\sim C69A-C71A
 with sigma of 0.04
 C70-C71 \\sim C70A-C71A
 with sigma of 0.04
3. Rigid body (RIGU) restrains
 C66, C68, C69, C70, C71
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C57, C58, C59, C60, C52
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C68A, C69A, C70A, C71A, C66
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C57A, C58A, C59A, C60A, C52
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
4. Others
 Sof(C57A)=Sof(C58A)=Sof(H58D)=Sof(H58E)=Sof(H58F)=Sof(C59A)=Sof(H59D)=
 Sof(H59E)=Sof(H59F)=Sof(C60A)=Sof(H60D)=Sof(H60E)=Sof(H60F)=1-FVAR(1)
 Sof(C57)=Sof(C58)=Sof(H58A)=Sof(H58B)=Sof(H58C)=Sof(C59)=Sof(H59A)=Sof(H59B)=
 Sof(H59C)=Sof(C60)=Sof(H60A)=Sof(H60B)=Sof(H60C)=FVAR(1)
 Sof(C68A)=Sof(C69A)=Sof(H69D)=Sof(H69E)=Sof(H69F)=Sof(C70A)=Sof(H70D)=
 Sof(H70E)=Sof(H70F)=Sof(C71A)=Sof(H71D)=Sof(H71E)=Sof(H71F)=1-FVAR(2)
 Sof(C68)=Sof(C69)=Sof(H69A)=Sof(H69B)=Sof(H69C)=Sof(C70)=Sof(H70A)=Sof(H70B)=
 Sof(H70C)=Sof(C71)=Sof(H71A)=Sof(H71B)=Sof(H71C)=FVAR(2)
5.a Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C12(H12A,H12B), C19(H19A,H19B), C25(H25A,H25B), C37(H37A,H37B),
 C50(H50A,H50B), C61(H61A,H61B), C72(H72A,H72B)
5.b Me refined with riding coordinates:
 C34(H34A,H34B,H34C), C35(H35A,H35B,H35C), C36(H36A,H36B,H36C), C44(H44A,H44B,
 H44C), C45(H45A,H45B,H45C), C46(H46A,H46B,H46C)
5.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C3(H3), C4(H4), C5(H5), C11(H11), C7(H7), C9(H9), C10(H10), C14(H14),
 C15(H15), C16(H16), C18(H18), C20(H20), C22(H22), C23(H23), C24(H24), C29(H29),
  C31(H31), C41(H41), C43(H43), C51(H51), C56(H56), C65(H65), C67(H67)
5.d Fitted hexagon refined as free rotating group:
 C11(N1,C7,C8,C9,C10)
5.e Idealised Me refined as rotating group:
 C58(H58A,H58B,H58C), C59(H59A,H59B,H59C), C60(H60A,H60B,H60C), C69(H69A,H69B,
 H69C), C70(H70A,H70B,H70C), C71(H71A,H71B,H71C), C73(H73A,H73B,H73C),
 C58A(H58D,H58E,H58F), C59A(H59D,H59E,H59F), C60A(H60D,H60E,H60F), C69A(H69D,
 H69E,H69F), C70A(H70D,H70E,H70F), C71A(H71D,H71E,H71F)
;
_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
Cd1 Cd 0.02930(2) 0.03753(2) 0.03910(2) 0.04645(8) Uani 1 1 d . . . . .
C1 C 0.2097(2) -0.05586(11) 0.04047(6) 0.0464(6) Uani 1 1 d . . . . .
H1 H 0.152444 -0.077975 0.041379 0.056 Uiso 1 1 calc R U . . .
C2 C 0.30352(19) -0.08048(11) 0.04109(6) 0.0429(6) Uani 1 1 d . . . . .
C3 C 0.3868(2) -0.04771(13) 0.03906(8) 0.0612(8) Uani 1 1 d . . . . .
H3 H 0.451801 -0.062573 0.039098 0.073 Uiso 1 1 calc R U . . .
C4 C 0.3737(2) 0.00731(14) 0.03698(9) 0.0727(10) Uani 1 1 d . . . . .
H4 H 0.429767 0.030194 0.035530 0.087 Uiso 1 1 calc R U . . .
C5 C 0.2772(2) 0.02836(12) 0.03705(7) 0.0592(8) Uani 1 1 d . . . . .
H5 H 0.269057 0.065801 0.035909 0.071 Uiso 1 1 calc R U . . .
C6 C 0.3113(2) -0.14098(11) 0.04363(6) 0.0478(6) Uani 1 1 d . . . . .
H6A H 0.254708 -0.157263 0.032383 0.057 Uiso 1 1 calc R U . . .
H6B H 0.373481 -0.152789 0.033407 0.057 Uiso 1 1 calc R U . . .
C11 C 0.02895(19) 0.04523(5) 0.11818(5) 0.0815(11) Uani 1 1 d G . . . .
H11 H 0.028931 0.082177 0.113674 0.098 Uiso 1 1 calc R U . . .
N1 N 0.02247(14) 0.00763(7) 0.09376(3) 0.0529(6) Uani 1 1 d G . . . .
C7 C 0.02249(13) -0.04759(6) 0.10050(3) 0.0484(6) Uani 1 1 d G . . . .
H7 H 0.018157 -0.072753 0.084155 0.058 Uiso 1 1 calc R U . . .
C8 C 0.02899(15) -0.06521(6) 0.13167(4) 0.0481(6) Uani 1 1 d G . . . .
C9 C 0.03547(19) -0.02761(8) 0.15610(3) 0.0805(11) Uani 1 1 d G . . . .
H9 H 0.039814 -0.039394 0.176949 0.097 Uiso 1 1 calc R U . . .
C10 C 0.0354(2) 0.02761(8) 0.14935(4) 0.1065(17) Uani 1 1 d G . . . .
H10 H 0.039778 0.052773 0.165698 0.128 Uiso 1 1 calc R U . . .
C12 C 0.02861(19) -0.12488(12) 0.13728(7) 0.0519(7) Uani 1 1 d . . . . .
H12A H 0.004264 -0.131950 0.158544 0.062 Uiso 1 1 calc R U . . .
H12B H -0.018249 -0.141873 0.122595 0.062 Uiso 1 1 calc R U . . .
C14 C 0.0661(4) 0.30495(19) 0.04178(15) 0.124(2) Uani 1 1 d . . . . .
H14 H 0.089214 0.322829 0.023784 0.149 Uiso 1 1 calc R U . . .
C15 C -0.0352(4) 0.30241(19) 0.04684(12) 0.1051(15) Uani 1 1 d . . . . .
H15 H -0.079955 0.319436 0.032995 0.126 Uiso 1 1 calc R U . . .
C16 C -0.0711(3) 0.27495(15) 0.07219(9) 0.0763(10) Uani 1 1 d . . . . .
H16 H -0.140682 0.272830 0.075905 0.092 Uiso 1 1 calc R U . . .
C17 C -0.0035(2) 0.25016(12) 0.09243(8) 0.0625(8) Uani 1 1 d . . . . .
C18 C 0.0971(3) 0.25622(16) 0.08590(12) 0.0920(12) Uani 1 1 d . . . . .
H18 H 0.143321 0.240326 0.099737 0.110 Uiso 1 1 calc R U . . .
C19 C -0.0367(2) 0.21637(15) 0.11985(9) 0.0714(9) Uani 1 1 d . . . . .
H19A H -0.037216 0.178351 0.113876 0.086 Uiso 1 1 calc R U . . .
H19B H 0.010463 0.220897 0.137278 0.086 Uiso 1 1 calc R U . . .
C20 C -0.1690(2) 0.11862(11) 0.04003(6) 0.0454(6) Uani 1 1 d . . . . .
H20 H -0.116879 0.144003 0.038439 0.054 Uiso 1 1 calc R U . . .
C21 C -0.2679(2) 0.13708(11) 0.04047(6) 0.0440(6) Uani 1 1 d . . . . .
C22 C -0.3446(2) 0.09925(12) 0.04295(7) 0.0539(7) Uani 1 1 d . . . . .
H22 H -0.412289 0.110080 0.043113 0.065 Uiso 1 1 calc R U . . .
C23 C -0.3195(2) 0.04552(12) 0.04516(8) 0.0617(8) Uani 1 1 d . . . . .
H23 H -0.370041 0.019342 0.047214 0.074 Uiso 1 1 calc R U . . .
C24 C -0.2195(2) 0.03073(12) 0.04431(7) 0.0568(7) Uani 1 1 d . . . . .
H24 H -0.203549 -0.005973 0.045578 0.068 Uiso 1 1 calc R U . . .
C25 C -0.2903(2) 0.19637(11) 0.04057(6) 0.0506(7) Uani 1 1 d . . . . .
H25A H -0.237915 0.215221 0.028744 0.061 Uiso 1 1 calc R U . . .
H25B H -0.354681 0.202626 0.029987 0.061 Uiso 1 1 calc R U . . .
C27 C 0.39974(17) -0.14722(9) 0.09166(5) 0.0354(5) Uani 1 1 d . . . . .
C28 C 0.48824(18) -0.17637(10) 0.08530(6) 0.0381(5) Uani 1 1 d . . . . .
C29 C 0.57769(19) -0.15859(11) 0.09920(6) 0.0458(6) Uani 1 1 d . . . . .
H29 H 0.637545 -0.177309 0.094945 0.055 Uiso 1 1 calc R U . . .
C30 C 0.58147(19) -0.11400(11) 0.11920(6) 0.0485(6) Uani 1 1 d . . . . .
C31 C 0.4910(2) -0.08913(11) 0.12654(6) 0.0462(6) Uani 1 1 d . . . . .
H31 H 0.491556 -0.060163 0.140644 0.055 Uiso 1 1 calc R U . . .
C32 C 0.39832(18) -0.10555(10) 0.11372(6) 0.0387(5) Uani 1 1 d . . . . .
C33 C 0.6833(2) -0.09372(15) 0.13207(8) 0.0679(9) Uani 1 1 d . . . . .
C34 C 0.6717(4) -0.0457(2) 0.15383(17) 0.165(3) Uani 1 1 d . . . . .
H34A H 0.637263 -0.016941 0.142878 0.248 Uiso 1 1 calc R U . . .
H34B H 0.632708 -0.056175 0.172037 0.248 Uiso 1 1 calc R U . . .
H34C H 0.737584 -0.033439 0.160434 0.248 Uiso 1 1 calc R U . . .
C35 C 0.7500(3) -0.0788(3) 0.10410(12) 0.154(3) Uani 1 1 d . . . . .
H35A H 0.718351 -0.050137 0.092287 0.230 Uiso 1 1 calc R U . . .
H35B H 0.815144 -0.066901 0.111588 0.230 Uiso 1 1 calc R U . . .
H35C H 0.758563 -0.109977 0.090733 0.230 Uiso 1 1 calc R U . . .
C36 C 0.7373(3) -0.1386(2) 0.14940(12) 0.1199(18) Uani 1 1 d . . . . .
H36A H 0.744868 -0.169347 0.135624 0.180 Uiso 1 1 calc R U . . .
H36B H 0.803097 -0.126238 0.156011 0.180 Uiso 1 1 calc R U . . .
H36C H 0.698221 -0.148974 0.167614 0.180 Uiso 1 1 calc R U . . .
C37 C 0.4884(2) -0.22767(10) 0.06519(6) 0.0418(6) Uani 1 1 d . . . . .
H37A H 0.434699 -0.225291 0.049524 0.050 Uiso 1 1 calc R U . . .
H37B H 0.552678 -0.230423 0.054061 0.050 Uiso 1 1 calc R U . . .
C39 C -0.37695(19) 0.19928(10) 0.08953(6) 0.0404(6) Uani 1 1 d . . . . .
C40 C -0.3619(2) 0.15754(10) 0.11127(6) 0.0454(6) Uani 1 1 d . . . . .
C41 C -0.4467(2) 0.13550(11) 0.12569(6) 0.0506(7) Uani 1 1 d . . . . .
H41 H -0.437295 0.106864 0.139721 0.061 Uiso 1 1 calc R U . . .
C42 C -0.5442(2) 0.15362(11) 0.12041(6) 0.0478(6) Uani 1 1 d . . . . .
C43 C -0.5545(2) 0.19835(11) 0.10037(6) 0.0462(6) Uani 1 1 d . . . . .
H43 H -0.618988 0.212855 0.097192 0.055 Uiso 1 1 calc R U . . .
C44 C -0.6855(5) 0.0920(3) 0.10845(12) 0.177(3) Uani 1 1 d . . . . .
H44A H -0.636952 0.066349 0.100471 0.265 Uiso 1 1 calc R U . . .
H44B H -0.743218 0.073003 0.116802 0.265 Uiso 1 1 calc R U . . .
H44C H -0.707011 0.115537 0.091629 0.265 Uiso 1 1 calc R U . . .
C45 C -0.7116(4) 0.1643(2) 0.14630(17) 0.166(3) Uani 1 1 d . . . . .
H45A H -0.728270 0.189652 0.129843 0.249 Uiso 1 1 calc R U . . .
H45B H -0.771765 0.145183 0.152653 0.249 Uiso 1 1 calc R U . . .
H45C H -0.684152 0.183579 0.164108 0.249 Uiso 1 1 calc R U . . .
C46 C -0.6101(4) 0.0859(2) 0.16037(12) 0.130(2) Uani 1 1 d . . . . .
H46A H -0.560580 0.060583 0.152598 0.195 Uiso 1 1 calc R U . . .
H46B H -0.582548 0.105122 0.178183 0.195 Uiso 1 1 calc R U . . .
H46C H -0.670161 0.066725 0.166729 0.195 Uiso 1 1 calc R U . . .
C47 C -0.6365(3) 0.12576(14) 0.13462(7) 0.0642(8) Uani 1 1 d . . . . .
C48 C 0.47281(18) -0.27807(10) 0.08505(6) 0.0391(6) Uani 1 1 d . . . . .
C50 C -0.2569(2) 0.13778(12) 0.12024(7) 0.0565(7) Uani 1 1 d . . . . .
H50A H -0.207766 0.150262 0.104769 0.068 Uiso 1 1 calc R U . . .
H50B H -0.255838 0.098409 0.120416 0.068 Uiso 1 1 calc R U . . .
C51 C -0.2655(3) 0.13467(13) 0.17975(8) 0.0693(9) Uani 1 1 d . . . . .
H51 H -0.301756 0.102436 0.177710 0.083 Uiso 1 1 calc R U . . .
C52 C -0.2510(3) 0.15585(14) 0.20973(8) 0.0768(10) Uani 1 1 d D . . . .
C53 C -0.2287(2) 0.15922(11) 0.15276(7) 0.0546(7) Uani 1 1 d . . . . .
C54 C -0.1718(2) 0.20607(11) 0.15609(7) 0.0527(7) Uani 1 1 d . . . . .
C55 C -0.1552(2) 0.22932(12) 0.18583(7) 0.0568(7) Uani 1 1 d . . . . .
C56 C -0.1947(3) 0.20353(14) 0.21189(8) 0.0718(10) Uani 1 1 d . . . . .
H56 H -0.183476 0.218548 0.231761 0.086 Uiso 1 1 calc R U . . .
C57 C -0.2898(7) 0.1261(3) 0.23921(14) 0.105(2) Uani 0.784(14) 1 d D . P A 1
C58 C -0.3593(9) 0.0791(4) 0.23145(15) 0.125(4) Uani 0.784(14) 1 d D . P A 1
H58A H -0.414057 0.091582 0.218320 0.188 Uiso 0.784(14) 1 calc R U P A 1
H58B H -0.386392 0.064209 0.250669 0.188 Uiso 0.784(14) 1 calc R U P A 1
H58C H -0.321592 0.051601 0.220428 0.188 Uiso 0.784(14) 1 calc R U P A 1
C59 C -0.1964(8) 0.1046(4) 0.2565(2) 0.178(4) Uani 0.784(14) 1 d D . P A 1
H59A H -0.158220 0.081449 0.242623 0.266 Uiso 0.784(14) 1 calc R U P A 1
H59B H -0.217487 0.084234 0.274753 0.266 Uiso 0.784(14) 1 calc R U P A 1
H59C H -0.154588 0.134452 0.263109 0.266 Uiso 0.784(14) 1 calc R U P A 1
C60 C -0.3450(10) 0.1650(4) 0.2604(3) 0.188(5) Uani 0.784(14) 1 d D . P A 1
H60A H -0.300853 0.194613 0.265721 0.282 Uiso 0.784(14) 1 calc R U P A 1
H60B H -0.365626 0.146577 0.279331 0.282 Uiso 0.784(14) 1 calc R U P A 1
H60C H -0.403975 0.178676 0.249620 0.282 Uiso 0.784(14) 1 calc R U P A 1
C61 C -0.1002(2) 0.28307(12) 0.18925(7) 0.0576(7) Uani 1 1 d . . . . .
H61A H -0.064985 0.283938 0.209394 0.069 Uiso 1 1 calc R U . . .
H61B H -0.049841 0.286401 0.172607 0.069 Uiso 1 1 calc R U . . .
C62 C -0.1731(2) 0.33049(11) 0.18742(6) 0.0487(6) Uani 1 1 d . . . . .
C63 C 0.18976(19) -0.14054(11) 0.15948(6) 0.0430(6) Uani 1 1 d . . . . .
C64 C 0.26943(19) -0.10396(10) 0.15688(6) 0.0430(6) Uani 1 1 d . . . . .
C65 C 0.3246(2) -0.09227(12) 0.18414(7) 0.0541(7) Uani 1 1 d . . . . .
H65 H 0.376458 -0.066699 0.182924 0.065 Uiso 1 1 calc R U . . .
C66 C 0.3059(2) -0.11689(14) 0.21295(7) 0.0601(8) Uani 1 1 d D . . . .
C67 C -0.2316(2) 0.34389(13) 0.21372(7) 0.0602(8) Uani 1 1 d . . . . .
H67 H -0.219908 0.325553 0.232599 0.072 Uiso 1 1 calc R U . . .
C68 C 0.3655(8) -0.1031(4) 0.2434(2) 0.084(2) Uani 0.62(2) 1 d D . P B 1
C69 C 0.3614(10) -0.1500(5) 0.2675(2) 0.113(3) Uani 0.62(2) 1 d D . P B 1
H69A H 0.292251 -0.155860 0.273897 0.170 Uiso 0.62(2) 1 calc R U P B 1
H69B H 0.401732 -0.140816 0.285634 0.170 Uiso 0.62(2) 1 calc R U P B 1
H69C H 0.387606 -0.182424 0.257926 0.170 Uiso 0.62(2) 1 calc R U P B 1
C70 C 0.3136(14) -0.0539(6) 0.2576(4) 0.146(5) Uani 0.62(2) 1 d D . P B 1
H70A H 0.319163 -0.023829 0.243238 0.218 Uiso 0.62(2) 1 calc R U P B 1
H70B H 0.345674 -0.044784 0.277265 0.218 Uiso 0.62(2) 1 calc R U P B 1
H70C H 0.243177 -0.061940 0.261203 0.218 Uiso 0.62(2) 1 calc R U P B 1
C71 C 0.4758(7) -0.0928(9) 0.2362(2) 0.123(5) Uani 0.62(2) 1 d D . P B 1
H71A H 0.503225 -0.123003 0.224734 0.184 Uiso 0.62(2) 1 calc R U P B 1
H71B H 0.512520 -0.088239 0.255657 0.184 Uiso 0.62(2) 1 calc R U P B 1
H71C H 0.481952 -0.060420 0.223692 0.184 Uiso 0.62(2) 1 calc R U P B 1
C72 C 0.30075(19) -0.07978(10) 0.12533(6) 0.0432(6) Uani 1 1 d . . . . .
H72A H 0.247254 -0.085671 0.109914 0.052 Uiso 1 1 calc R U . . .
H72B H 0.310468 -0.040947 0.127629 0.052 Uiso 1 1 calc R U . . .
C73 C 0.5607(3) 0.26898(16) 0.17115(9) 0.0861(11) Uani 1 1 d . . . . .
H73A H 0.531310 0.265411 0.150464 0.129 Uiso 1 1 calc R U . . .
H73B H 0.608284 0.240053 0.174610 0.129 Uiso 1 1 calc R U . . .
H73C H 0.595152 0.303213 0.172716 0.129 Uiso 1 1 calc R U . . .
C74 C 0.4828(4) 0.2664(2) 0.19426(12) 0.1102(16) Uani 1 1 d . . . . .
N2 N 0.19540(17) -0.00261(9) 0.03867(5) 0.0485(5) Uani 1 1 d . . . . .
N3 N 0.1345(3) 0.28324(15) 0.06116(13) 0.1220(16) Uani 1 1 d . . . . .
N4 N -0.14412(17) 0.06615(9) 0.04176(5) 0.0478(5) Uani 1 1 d . . . . .
N5 N 0.4209(5) 0.2653(3) 0.21300(15) 0.194(3) Uani 1 1 d . . . . .
O1 O -0.13603(15) 0.23259(8) 0.12942(5) 0.0550(5) Uani 1 1 d . . . . .
O2 O -0.29523(13) 0.21851(7) 0.07205(4) 0.0467(4) Uani 1 1 d . . . . .
O3 O 0.31097(12) -0.16026(7) 0.07577(4) 0.0420(4) Uani 1 1 d . . . . .
O4 O 0.12717(13) -0.14888(7) 0.13356(4) 0.0469(4) Uani 1 1 d . . . . .
Cl1 Cl 0.09129(6) 0.12918(3) 0.05435(2) 0.0695(2) Uani 1 1 d . . . . .
Cl2 Cl -0.04084(5) -0.05828(3) 0.02200(2) 0.04921(16) Uani 1 1 d . . . . .
C57A C -0.308(2) 0.1377(12) 0.2400(5) 0.102(5) Uani 0.216(14) 1 d D . P A 2
C58A C -0.417(2) 0.1190(17) 0.2340(5) 0.118(8) Uani 0.216(14) 1 d D . P A 2
H58D H -0.459574 0.150028 0.231059 0.177 Uiso 0.216(14) 1 calc R U P A 2
H58E H -0.440083 0.098332 0.251811 0.177 Uiso 0.216(14) 1 calc R U P A 2
H58F H -0.418341 0.096747 0.215364 0.177 Uiso 0.216(14) 1 calc R U P A 2
C59A C -0.248(3) 0.0943(13) 0.2568(8) 0.157(10) Uani 0.216(14) 1 d D . P A 2
H59D H -0.265776 0.059397 0.248318 0.235 Uiso 0.216(14) 1 calc R U P A 2
H59E H -0.263783 0.095135 0.278991 0.235 Uiso 0.216(14) 1 calc R U P A 2
H59F H -0.176758 0.100622 0.253860 0.235 Uiso 0.216(14) 1 calc R U P A 2
C60A C -0.321(3) 0.1848(11) 0.2637(6) 0.127(8) Uani 0.216(14) 1 d D . P A 2
H60D H -0.255595 0.197308 0.270457 0.191 Uiso 0.216(14) 1 calc R U P A 2
H60E H -0.359009 0.172268 0.281714 0.191 Uiso 0.216(14) 1 calc R U P A 2
H60F H -0.357247 0.213978 0.253716 0.191 Uiso 0.216(14) 1 calc R U P A 2
C68A C 0.3616(11) -0.0953(7) 0.2427(3) 0.082(3) Uani 0.38(2) 1 d D . P B 2
C69A C 0.4105(18) -0.1427(8) 0.2603(5) 0.123(5) Uani 0.38(2) 1 d D . P B 2
H69D H 0.361807 -0.171440 0.262651 0.185 Uiso 0.38(2) 1 calc R U P B 2
H69E H 0.432454 -0.130757 0.280810 0.185 Uiso 0.38(2) 1 calc R U P B 2
H69F H 0.467938 -0.155642 0.248517 0.185 Uiso 0.38(2) 1 calc R U P B 2
C70A C 0.2818(15) -0.0709(8) 0.2649(4) 0.104(5) Uani 0.38(2) 1 d D . P B 2
H70D H 0.247102 -0.041843 0.254271 0.156 Uiso 0.38(2) 1 calc R U P B 2
H70E H 0.314613 -0.057114 0.283504 0.156 Uiso 0.38(2) 1 calc R U P B 2
H70F H 0.233657 -0.098378 0.270765 0.156 Uiso 0.38(2) 1 calc R U P B 2
C71A C 0.4414(15) -0.0524(10) 0.2362(3) 0.109(5) Uani 0.38(2) 1 d D . P B 2
H71D H 0.488420 -0.065723 0.220625 0.163 Uiso 0.38(2) 1 calc R U P B 2
H71E H 0.477272 -0.044219 0.255352 0.163 Uiso 0.38(2) 1 calc R U P B 2
H71F H 0.409057 -0.020154 0.228373 0.163 Uiso 0.38(2) 1 calc R U P B 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
Cd1 N1 2.4268(14) . ?
Cd1 N2 2.398(2) . ?
Cd1 N4 2.390(2) . ?
Cd1 Cl1 2.4856(7) . ?
Cd1 Cl2 2.6356(7) . ?
Cd1 Cl2 2.6379(7) 5 ?
C1 H1 0.9300 . ?
C1 C2 1.376(4) . ?
C1 N2 1.327(3) . ?
C2 C3 1.364(4) . ?
C2 C6 1.498(4) . ?
C3 H3 0.9300 . ?
C3 C4 1.369(4) . ?
C4 H4 0.9300 . ?
C4 C5 1.371(4) . ?
C5 H5 0.9300 . ?
C5 N2 1.321(4) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 O3 1.439(3) . ?
C11 H11 0.9300 . ?
C11 N1 1.3900 . ?
C11 C10 1.3900 . ?
N1 C7 1.3900 . ?
C7 H7 0.9300 . ?
C7 C8 1.3900 . ?
C8 C9 1.3900 . ?
C8 C12 1.489(3) . ?
C9 H9 0.9300 . ?
C9 C10 1.3900 . ?
C10 H10 0.9300 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 O4 1.434(3) . ?
C14 H14 0.9300 . ?
C14 C15 1.352(6) . ?
C14 N3 1.329(7) . ?
C15 H15 0.9300 . ?
C15 C16 1.352(5) . ?
C16 H16 0.9300 . ?
C16 C17 1.377(5) . ?
C17 C18 1.361(5) . ?
C17 C19 1.492(5) . ?
C18 H18 0.9300 . ?
C18 N3 1.334(6) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 O1 1.425(4) . ?
C20 H20 0.9300 . ?
C20 C21 1.379(4) . ?
C20 N4 1.336(3) . ?
C21 C22 1.377(4) . ?
C21 C25 1.490(4) . ?
C22 H22 0.9300 . ?
C22 C23 1.367(4) . ?
C23 H23 0.9300 . ?
C23 C24 1.365(4) . ?
C24 H24 0.9300 . ?
C24 N4 1.325(4) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C25 O2 1.440(3) . ?
C27 C28 1.394(3) . ?
C27 C32 1.387(3) . ?
C27 O3 1.385(3) . ?
C28 C29 1.386(3) . ?
C28 C37 1.523(4) . ?
C29 H29 0.9300 . ?
C29 C30 1.387(4) . ?
C30 C31 1.375(4) . ?
C30 C33 1.530(4) . ?
C31 H31 0.9300 . ?
C31 C32 1.394(3) . ?
C32 C72 1.514(3) . ?
C33 C34 1.506(6) . ?
C33 C35 1.517(5) . ?
C33 C36 1.505(5) . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C37 C48 1.513(3) . ?
C39 C40 1.393(4) . ?
C39 C48 1.392(3) 7_565 ?
C39 O2 1.388(3) . ?
C40 C41 1.382(4) . ?
C40 C50 1.512(4) . ?
C41 H41 0.9300 . ?
C41 C42 1.377(4) . ?
C42 C43 1.397(4) . ?
C42 C47 1.519(4) . ?
C43 H43 0.9300 . ?
C43 C48 1.383(4) 7_565 ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C44 C47 1.526(6) . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C45 C47 1.457(6) . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C46 C47 1.506(5) . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
C50 C53 1.519(4) . ?
C51 H51 0.9300 . ?
C51 C52 1.384(5) . ?
C51 C53 1.379(4) . ?
C52 C56 1.391(4) . ?
C52 C57 1.533(6) . ?
C52 C57A 1.548(16) . ?
C53 C54 1.383(4) . ?
C54 C55 1.399(4) . ?
C54 O1 1.386(3) . ?
C55 C56 1.374(4) . ?
C55 C61 1.515(4) . ?
C56 H56 0.9300 . ?
C57 C58 1.512(9) . ?
C57 C59 1.526(9) . ?
C57 C60 1.499(10) . ?
C58 H58A 0.9600 . ?
C58 H58B 0.9600 . ?
C58 H58C 0.9600 . ?
C59 H59A 0.9600 . ?
C59 H59B 0.9600 . ?
C59 H59C 0.9600 . ?
C60 H60A 0.9600 . ?
C60 H60B 0.9600 . ?
C60 H60C 0.9600 . ?
C61 H61A 0.9700 . ?
C61 H61B 0.9700 . ?
C61 C62 1.514(4) . ?
C62 C63 1.397(4) 7_565 ?
C62 C67 1.392(4) . ?
C63 C64 1.386(4) . ?
C63 O4 1.386(3) . ?
C64 C65 1.392(4) . ?
C64 C72 1.518(4) . ?
C65 H65 0.9300 . ?
C65 C66 1.383(4) . ?
C66 C67 1.375(5) 7 ?
C66 C68 1.544(8) . ?
C66 C68A 1.550(12) . ?
C67 H67 0.9300 . ?
C68 C69 1.541(10) . ?
C68 C70 1.514(10) . ?
C68 C71 1.504(10) . ?
C69 H69A 0.9600 . ?
C69 H69B 0.9600 . ?
C69 H69C 0.9600 . ?
C70 H70A 0.9600 . ?
C70 H70B 0.9600 . ?
C70 H70C 0.9600 . ?
C71 H71A 0.9600 . ?
C71 H71B 0.9600 . ?
C71 H71C 0.9600 . ?
C72 H72A 0.9700 . ?
C72 H72B 0.9700 . ?
C73 H73A 0.9600 . ?
C73 H73B 0.9600 . ?
C73 H73C 0.9600 . ?
C73 C74 1.417(7) . ?
C74 N5 1.137(6) . ?
C57A C58A 1.52(3) . ?
C57A C59A 1.507(17) . ?
C57A C60A 1.54(3) . ?
C58A H58D 0.9600 . ?
C58A H58E 0.9600 . ?
C58A H58F 0.9600 . ?
C59A H59D 0.9600 . ?
C59A H59E 0.9600 . ?
C59A H59F 0.9600 . ?
C60A H60D 0.9600 . ?
C60A H60E 0.9600 . ?
C60A H60F 0.9600 . ?
C68A C69A 1.526(14) . ?
C68A C70A 1.530(14) . ?
C68A C71A 1.516(14) . ?
C69A H69D 0.9600 . ?
C69A H69E 0.9600 . ?
C69A H69F 0.9600 . ?
C70A H70D 0.9600 . ?
C70A H70E 0.9600 . ?
C70A H70F 0.9600 . ?
C71A H71D 0.9600 . ?
C71A H71E 0.9600 . ?
C71A H71F 0.9600 . ?

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 Cd1 Cl1 92.35(5) . . ?
N1 Cd1 Cl2 88.64(4) . . ?
N1 Cd1 Cl2 173.41(4) . 5 ?
N2 Cd1 N1 85.17(7) . . ?
N2 Cd1 Cl1 94.46(6) . . ?
N2 Cd1 Cl2 91.15(6) . 5 ?
N2 Cd1 Cl2 86.99(6) . . ?
N4 Cd1 N1 90.54(7) . . ?
N4 Cd1 N2 172.47(8) . . ?
N4 Cd1 Cl1 91.89(6) . . ?
N4 Cd1 Cl2 86.73(6) . . ?
N4 Cd1 Cl2 92.51(5) . 5 ?
Cl1 Cd1 Cl2 93.39(3) . 5 ?
Cl1 Cd1 Cl2 178.31(3) . . ?
Cl2 Cd1 Cl2 85.70(2) . 5 ?
C2 C1 H1 117.8 . . ?
N2 C1 H1 117.8 . . ?
N2 C1 C2 124.3(3) . . ?
C1 C2 C6 120.1(2) . . ?
C3 C2 C1 117.3(3) . . ?
C3 C2 C6 122.6(2) . . ?
C2 C3 H3 120.4 . . ?
C2 C3 C4 119.3(3) . . ?
C4 C3 H3 120.4 . . ?
C3 C4 H4 120.3 . . ?
C3 C4 C5 119.4(3) . . ?
C5 C4 H4 120.3 . . ?
C4 C5 H5 118.8 . . ?
N2 C5 C4 122.4(3) . . ?
N2 C5 H5 118.8 . . ?
C2 C6 H6A 108.9 . . ?
C2 C6 H6B 108.9 . . ?
H6A C6 H6B 107.7 . . ?
O3 C6 C2 113.3(2) . . ?
O3 C6 H6A 108.9 . . ?
O3 C6 H6B 108.9 . . ?
N1 C11 H11 120.0 . . ?
N1 C11 C10 120.0 . . ?
C10 C11 H11 120.0 . . ?
C11 N1 Cd1 120.18(9) . . ?
C7 N1 Cd1 119.50(9) . . ?
C7 N1 C11 120.0 . . ?
N1 C7 H7 120.0 . . ?
C8 C7 N1 120.0 . . ?
C8 C7 H7 120.0 . . ?
C7 C8 C9 120.0 . . ?
C7 C8 C12 117.34(16) . . ?
C9 C8 C12 122.66(16) . . ?
C8 C9 H9 120.0 . . ?
C10 C9 C8 120.0 . . ?
C10 C9 H9 120.0 . . ?
C11 C10 H10 120.0 . . ?
C9 C10 C11 120.0 . . ?
C9 C10 H10 120.0 . . ?
C8 C12 H12A 109.0 . . ?
C8 C12 H12B 109.0 . . ?
H12A C12 H12B 107.8 . . ?
O4 C12 C8 112.7(2) . . ?
O4 C12 H12A 109.0 . . ?
O4 C12 H12B 109.0 . . ?
C15 C14 H14 118.3 . . ?
N3 C14 H14 118.3 . . ?
N3 C14 C15 123.4(4) . . ?
C14 C15 H15 120.2 . . ?
C14 C15 C16 119.5(5) . . ?
C16 C15 H15 120.2 . . ?
C15 C16 H16 120.4 . . ?
C15 C16 C17 119.3(4) . . ?
C17 C16 H16 120.4 . . ?
C16 C17 C19 122.8(3) . . ?
C18 C17 C16 117.0(4) . . ?
C18 C17 C19 120.2(3) . . ?
C17 C18 H18 117.5 . . ?
N3 C18 C17 124.9(4) . . ?
N3 C18 H18 117.5 . . ?
C17 C19 H19A 109.8 . . ?
C17 C19 H19B 109.8 . . ?
H19A C19 H19B 108.2 . . ?
O1 C19 C17 109.4(3) . . ?
O1 C19 H19A 109.8 . . ?
O1 C19 H19B 109.8 . . ?
C21 C20 H20 118.3 . . ?
N4 C20 H20 118.3 . . ?
N4 C20 C21 123.3(3) . . ?
C20 C21 C25 120.7(2) . . ?
C22 C21 C20 118.0(2) . . ?
C22 C21 C25 121.2(2) . . ?
C21 C22 H22 120.5 . . ?
C23 C22 C21 119.0(3) . . ?
C23 C22 H22 120.5 . . ?
C22 C23 H23 120.4 . . ?
C24 C23 C22 119.2(3) . . ?
C24 C23 H23 120.4 . . ?
C23 C24 H24 118.4 . . ?
N4 C24 C23 123.2(3) . . ?
N4 C24 H24 118.4 . . ?
C21 C25 H25A 109.1 . . ?
C21 C25 H25B 109.1 . . ?
H25A C25 H25B 107.8 . . ?
O2 C25 C21 112.5(2) . . ?
O2 C25 H25A 109.1 . . ?
O2 C25 H25B 109.1 . . ?
C32 C27 C28 121.5(2) . . ?
O3 C27 C28 119.4(2) . . ?
O3 C27 C32 119.1(2) . . ?
C27 C28 C37 122.4(2) . . ?
C29 C28 C27 117.7(2) . . ?
C29 C28 C37 119.8(2) . . ?
C28 C29 H29 118.7 . . ?
C28 C29 C30 122.6(2) . . ?
C30 C29 H29 118.7 . . ?
C29 C30 C33 120.5(3) . . ?
C31 C30 C29 117.4(2) . . ?
C31 C30 C33 122.2(3) . . ?
C30 C31 H31 118.7 . . ?
C30 C31 C32 122.7(2) . . ?
C32 C31 H31 118.7 . . ?
C27 C32 C31 117.7(2) . . ?
C27 C32 C72 122.7(2) . . ?
C31 C32 C72 119.6(2) . . ?
C34 C33 C30 112.6(3) . . ?
C34 C33 C35 110.2(4) . . ?
C35 C33 C30 107.9(3) . . ?
C36 C33 C30 110.2(3) . . ?
C36 C33 C34 109.1(4) . . ?
C36 C33 C35 106.5(4) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C28 C37 H37A 109.3 . . ?
C28 C37 H37B 109.3 . . ?
H37A C37 H37B 107.9 . . ?
C48 C37 C28 111.8(2) . . ?
C48 C37 H37A 109.3 . . ?
C48 C37 H37B 109.3 . . ?
C48 C39 C40 121.0(2) 7_565 . ?
O2 C39 C40 119.5(2) . . ?
O2 C39 C48 119.5(2) . 7_565 ?
C39 C40 C50 122.2(3) . . ?
C41 C40 C39 117.8(2) . . ?
C41 C40 C50 120.0(2) . . ?
C40 C41 H41 118.2 . . ?
C42 C41 C40 123.6(3) . . ?
C42 C41 H41 118.2 . . ?
C41 C42 C43 116.4(2) . . ?
C41 C42 C47 122.3(3) . . ?
C43 C42 C47 121.2(3) . . ?
C42 C43 H43 118.7 . . ?
C48 C43 C42 122.7(3) 7_565 . ?
C48 C43 H43 118.7 7_565 . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C47 C44 H44A 109.5 . . ?
C47 C44 H44B 109.5 . . ?
C47 C44 H44C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C47 C45 H45A 109.5 . . ?
C47 C45 H45B 109.5 . . ?
C47 C45 H45C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C47 C46 H46A 109.5 . . ?
C47 C46 H46B 109.5 . . ?
C47 C46 H46C 109.5 . . ?
C42 C47 C44 107.3(3) . . ?
C45 C47 C42 112.4(3) . . ?
C45 C47 C44 108.4(5) . . ?
C45 C47 C46 109.7(4) . . ?
C46 C47 C42 113.3(3) . . ?
C46 C47 C44 105.5(4) . . ?
C39 C48 C37 121.8(2) 7 . ?
C43 C48 C37 120.0(2) 7 . ?
C43 C48 C39 118.2(2) 7 7 ?
C40 C50 H50A 109.7 . . ?
C40 C50 H50B 109.7 . . ?
C40 C50 C53 109.8(2) . . ?
H50A C50 H50B 108.2 . . ?
C53 C50 H50A 109.7 . . ?
C53 C50 H50B 109.7 . . ?
C52 C51 H51 118.5 . . ?
C53 C51 H51 118.5 . . ?
C53 C51 C52 122.9(3) . . ?
C51 C52 C56 116.9(3) . . ?
C51 C52 C57 121.2(4) . . ?
C51 C52 C57A 125.6(13) . . ?
C56 C52 C57 121.8(4) . . ?
C56 C52 C57A 116.5(13) . . ?
C51 C53 C50 120.7(3) . . ?
C51 C53 C54 118.2(3) . . ?
C54 C53 C50 121.0(3) . . ?
C53 C54 C55 121.2(3) . . ?
C53 C54 O1 119.6(3) . . ?
O1 C54 C55 119.0(3) . . ?
C54 C55 C61 121.2(3) . . ?
C56 C55 C54 118.2(3) . . ?
C56 C55 C61 120.6(3) . . ?
C52 C56 H56 118.7 . . ?
C55 C56 C52 122.7(3) . . ?
C55 C56 H56 118.7 . . ?
C58 C57 C52 113.0(5) . . ?
C58 C57 C59 108.9(6) . . ?
C59 C57 C52 106.7(6) . . ?
C60 C57 C52 109.9(6) . . ?
C60 C57 C58 109.0(7) . . ?
C60 C57 C59 109.0(8) . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C57 C59 H59A 109.5 . . ?
C57 C59 H59B 109.5 . . ?
C57 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C57 C60 H60A 109.5 . . ?
C57 C60 H60B 109.5 . . ?
C57 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C55 C61 H61A 109.3 . . ?
C55 C61 H61B 109.3 . . ?
H61A C61 H61B 108.0 . . ?
C62 C61 C55 111.6(2) . . ?
C62 C61 H61A 109.3 . . ?
C62 C61 H61B 109.3 . . ?
C63 C62 C61 122.5(3) 7_565 . ?
C67 C62 C61 119.5(3) . . ?
C67 C62 C63 117.9(3) . 7_565 ?
C64 C63 C62 121.1(2) . 7 ?
O4 C63 C62 120.0(2) . 7 ?
O4 C63 C64 118.9(2) . . ?
C63 C64 C65 117.6(2) . . ?
C63 C64 C72 122.0(2) . . ?
C65 C64 C72 120.3(2) . . ?
C64 C65 H65 118.5 . . ?
C66 C65 C64 123.1(3) . . ?
C66 C65 H65 118.5 . . ?
C65 C66 C68 123.1(5) . . ?
C65 C66 C68A 118.7(7) . . ?
C67 C66 C65 117.1(3) 7 . ?
C67 C66 C68 119.7(5) 7 . ?
C67 C66 C68A 123.9(7) 7 . ?
C62 C67 H67 118.6 . . ?
C66 C67 C62 122.7(3) 7_565 . ?
C66 C67 H67 118.6 7_565 . ?
C69 C68 C66 111.6(7) . . ?
C70 C68 C66 106.1(8) . . ?
C70 C68 C69 108.8(9) . . ?
C71 C68 C66 111.1(7) . . ?
C71 C68 C69 107.1(8) . . ?
C71 C68 C70 112.3(9) . . ?
C68 C69 H69A 109.5 . . ?
C68 C69 H69B 109.5 . . ?
C68 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C68 C70 H70A 109.5 . . ?
C68 C70 H70B 109.5 . . ?
C68 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C68 C71 H71A 109.5 . . ?
C68 C71 H71B 109.5 . . ?
C68 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C32 C72 C64 110.5(2) . . ?
C32 C72 H72A 109.5 . . ?
C32 C72 H72B 109.5 . . ?
C64 C72 H72A 109.5 . . ?
C64 C72 H72B 109.5 . . ?
H72A C72 H72B 108.1 . . ?
H73A C73 H73B 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C74 C73 H73A 109.5 . . ?
C74 C73 H73B 109.5 . . ?
C74 C73 H73C 109.5 . . ?
N5 C74 C73 178.7(7) . . ?
C1 N2 Cd1 122.41(18) . . ?
C5 N2 Cd1 120.29(19) . . ?
C5 N2 C1 117.3(2) . . ?
C14 N3 C18 115.8(4) . . ?
C20 N4 Cd1 121.10(18) . . ?
C24 N4 Cd1 121.60(18) . . ?
C24 N4 C20 117.3(2) . . ?
C54 O1 C19 114.2(2) . . ?
C39 O2 C25 113.44(19) . . ?
C27 O3 C6 112.26(18) . . ?
C63 O4 C12 112.9(2) . . ?
Cd1 Cl2 Cd1 94.30(2) . 5 ?
C58A C57A C52 113.8(18) . . ?
C58A C57A C60A 103.3(18) . . ?
C59A C57A C52 110.0(17) . . ?
C59A C57A C58A 111(2) . . ?
C59A C57A C60A 107(2) . . ?
C60A C57A C52 112.1(19) . . ?
C57A C58A H58D 109.5 . . ?
C57A C58A H58E 109.5 . . ?
C57A C58A H58F 109.5 . . ?
H58D C58A H58E 109.5 . . ?
H58D C58A H58F 109.5 . . ?
H58E C58A H58F 109.5 . . ?
C57A C59A H59D 109.5 . . ?
C57A C59A H59E 109.5 . . ?
C57A C59A H59F 109.5 . . ?
H59D C59A H59E 109.5 . . ?
H59D C59A H59F 109.5 . . ?
H59E C59A H59F 109.5 . . ?
C57A C60A H60D 109.5 . . ?
C57A C60A H60E 109.5 . . ?
C57A C60A H60F 109.5 . . ?
H60D C60A H60E 109.5 . . ?
H60D C60A H60F 109.5 . . ?
H60E C60A H60F 109.5 . . ?
C69A C68A C66 109.5(12) . . ?
C69A C68A C70A 106.9(13) . . ?
C70A C68A C66 108.0(12) . . ?
C71A C68A C66 114.7(10) . . ?
C71A C68A C69A 109.3(12) . . ?
C71A C68A C70A 108.2(12) . . ?
C68A C69A H69D 109.5 . . ?
C68A C69A H69E 109.5 . . ?
C68A C69A H69F 109.5 . . ?
H69D C69A H69E 109.5 . . ?
H69D C69A H69F 109.5 . . ?
H69E C69A H69F 109.5 . . ?
C68A C70A H70D 109.5 . . ?
C68A C70A H70E 109.5 . . ?
C68A C70A H70F 109.5 . . ?
H70D C70A H70E 109.5 . . ?
H70D C70A H70F 109.5 . . ?
H70E C70A H70F 109.5 . . ?
C68A C71A H71D 109.5 . . ?
C68A C71A H71E 109.5 . . ?
C68A C71A H71F 109.5 . . ?
H71D C71A H71E 109.5 . . ?
H71D C71A H71F 109.5 . . ?
H71E C71A H71F 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
Cd1 N1 C7 C8 173.49(12) . . . . ?
C1 C2 C3 C4 0.9(4) . . . . ?
C1 C2 C6 O3 -87.3(3) . . . . ?
C2 C1 N2 Cd1 -178.33(19) . . . . ?
C2 C1 N2 C5 0.7(4) . . . . ?
C2 C3 C4 C5 0.2(5) . . . . ?
C2 C6 O3 C27 -70.2(3) . . . . ?
C3 C2 C6 O3 93.2(3) . . . . ?
C3 C4 C5 N2 -0.8(5) . . . . ?
C4 C5 N2 Cd1 179.5(3) . . . . ?
C4 C5 N2 C1 0.4(4) . . . . ?
C6 C2 C3 C4 -179.6(3) . . . . ?
C11 N1 C7 C8 0.0 . . . . ?
N1 C11 C10 C9 0.0 . . . . ?
N1 C7 C8 C9 0.0 . . . . ?
N1 C7 C8 C12 179.98(19) . . . . ?
C7 C8 C9 C10 0.0 . . . . ?
C7 C8 C12 O4 83.2(2) . . . . ?
C8 C9 C10 C11 0.0 . . . . ?
C8 C12 O4 C63 78.3(3) . . . . ?
C9 C8 C12 O4 -96.8(2) . . . . ?
C10 C11 N1 Cd1 -173.45(12) . . . . ?
C10 C11 N1 C7 0.0 . . . . ?
C12 C8 C9 C10 -180.0(2) . . . . ?
C14 C15 C16 C17 0.2(7) . . . . ?
C15 C14 N3 C18 2.6(8) . . . . ?
C15 C16 C17 C18 1.6(6) . . . . ?
C15 C16 C17 C19 -176.3(4) . . . . ?
C16 C17 C18 N3 -1.5(6) . . . . ?
C16 C17 C19 O1 -24.8(5) . . . . ?
C17 C18 N3 C14 -0.6(7) . . . . ?
C17 C19 O1 C54 -176.1(3) . . . . ?
C18 C17 C19 O1 157.3(3) . . . . ?
C19 C17 C18 N3 176.5(4) . . . . ?
C20 C21 C22 C23 0.6(4) . . . . ?
C20 C21 C25 O2 -88.9(3) . . . . ?
C21 C20 N4 Cd1 177.94(19) . . . . ?
C21 C20 N4 C24 -0.6(4) . . . . ?
C21 C22 C23 C24 -1.1(5) . . . . ?
C21 C25 O2 C39 -66.9(3) . . . . ?
C22 C21 C25 O2 86.7(3) . . . . ?
C22 C23 C24 N4 0.8(5) . . . . ?
C23 C24 N4 Cd1 -178.4(2) . . . . ?
C23 C24 N4 C20 0.1(4) . . . . ?
C25 C21 C22 C23 -175.1(3) . . . . ?
C27 C28 C29 C30 0.9(4) . . . . ?
C27 C28 C37 C48 -90.3(3) . . . . ?
C27 C32 C72 C64 98.4(3) . . . . ?
C28 C27 C32 C31 7.8(3) . . . . ?
C28 C27 C32 C72 -169.1(2) . . . . ?
C28 C27 O3 C6 -75.6(3) . . . . ?
C28 C29 C30 C31 3.8(4) . . . . ?
C28 C29 C30 C33 -175.7(3) . . . . ?
C28 C37 C48 C39 94.3(3) . . . 7 ?
C28 C37 C48 C43 -83.1(3) . . . 7 ?
C29 C28 C37 C48 86.8(3) . . . . ?
C29 C30 C31 C32 -2.8(4) . . . . ?
C29 C30 C33 C34 -178.9(4) . . . . ?
C29 C30 C33 C35 59.3(5) . . . . ?
C29 C30 C33 C36 -56.7(4) . . . . ?
C30 C31 C32 C27 -2.9(4) . . . . ?
C30 C31 C32 C72 174.1(2) . . . . ?
C31 C30 C33 C34 1.7(5) . . . . ?
C31 C30 C33 C35 -120.2(4) . . . . ?
C31 C30 C33 C36 123.8(4) . . . . ?
C31 C32 C72 C64 -78.4(3) . . . . ?
C32 C27 C28 C29 -6.9(3) . . . . ?
C32 C27 C28 C37 170.2(2) . . . . ?
C32 C27 O3 C6 104.8(2) . . . . ?
C33 C30 C31 C32 176.7(3) . . . . ?
C37 C28 C29 C30 -176.3(2) . . . . ?
C39 C40 C41 C42 -2.0(4) . . . . ?
C39 C40 C50 C53 104.2(3) . . . . ?
C40 C39 O2 C25 99.2(3) . . . . ?
C40 C41 C42 C43 -3.0(4) . . . . ?
C40 C41 C42 C47 175.1(3) . . . . ?
C40 C50 C53 C51 79.7(3) . . . . ?
C40 C50 C53 C54 -95.5(3) . . . . ?
C41 C40 C50 C53 -73.3(3) . . . . ?
C41 C42 C43 C48 3.4(4) . . . 7_565 ?
C41 C42 C47 C44 -102.6(4) . . . . ?
C41 C42 C47 C45 138.4(4) . . . . ?
C41 C42 C47 C46 13.4(5) . . . . ?
C43 C42 C47 C44 75.4(5) . . . . ?
C43 C42 C47 C45 -43.6(5) . . . . ?
C43 C42 C47 C46 -168.6(3) . . . . ?
C47 C42 C43 C48 -174.7(3) . . . 7_565 ?
C48 C39 C40 C41 6.8(4) 7_565 . . . ?
C48 C39 C40 C50 -170.7(2) 7_565 . . . ?
C48 C39 O2 C25 -80.7(3) 7_565 . . . ?
C50 C40 C41 C42 175.6(3) . . . . ?
C50 C53 C54 C55 172.8(3) . . . . ?
C50 C53 C54 O1 -2.9(4) . . . . ?
C51 C52 C56 C55 0.4(6) . . . . ?
C51 C52 C57 C58 -10.5(9) . . . . ?
C51 C52 C57 C59 109.3(7) . . . . ?
C51 C52 C57 C60 -132.6(8) . . . . ?
C51 C52 C57A C58A -32(3) . . . . ?
C51 C52 C57A C59A 93(2) . . . . ?
C51 C52 C57A C60A -148.8(18) . . . . ?
C51 C53 C54 C55 -2.5(4) . . . . ?
C51 C53 C54 O1 -178.2(3) . . . . ?
C52 C51 C53 C50 -173.0(3) . . . . ?
C52 C51 C53 C54 2.3(5) . . . . ?
C53 C51 C52 C56 -1.2(6) . . . . ?
C53 C51 C52 C57 -177.7(5) . . . . ?
C53 C51 C52 C57A 166.4(13) . . . . ?
C53 C54 C55 C56 1.7(4) . . . . ?
C53 C54 C55 C61 -174.9(3) . . . . ?
C53 C54 O1 C19 -92.2(3) . . . . ?
C54 C55 C56 C52 -0.6(5) . . . . ?
C54 C55 C61 C62 88.6(3) . . . . ?
C55 C54 O1 C19 92.0(3) . . . . ?
C55 C61 C62 C63 -96.9(3) . . . 7_565 ?
C55 C61 C62 C67 78.5(3) . . . . ?
C56 C52 C57 C58 173.3(7) . . . . ?
C56 C52 C57 C59 -67.0(8) . . . . ?
C56 C52 C57 C60 51.2(9) . . . . ?
C56 C52 C57A C58A 136(2) . . . . ?
C56 C52 C57A C59A -99(2) . . . . ?
C56 C52 C57A C60A 19(2) . . . . ?
C56 C55 C61 C62 -87.9(3) . . . . ?
C57 C52 C56 C55 176.8(5) . . . . ?
C61 C55 C56 C52 176.0(3) . . . . ?
C61 C62 C67 C66 -173.9(3) . . . 7_565 ?
C62 C63 C64 C65 -7.5(4) 7 . . . ?
C62 C63 C64 C72 168.7(2) 7 . . . ?
C62 C63 O4 C12 74.1(3) 7 . . . ?
C63 C62 C67 C66 1.7(4) 7_565 . . 7_565 ?
C63 C64 C65 C66 2.6(4) . . . . ?
C63 C64 C72 C32 -105.2(3) . . . . ?
C64 C63 O4 C12 -107.0(3) . . . . ?
C64 C65 C66 C67 2.6(4) . . . 7 ?
C64 C65 C66 C68 -178.7(5) . . . . ?
C64 C65 C66 C68A -171.7(7) . . . . ?
C65 C64 C72 C32 71.0(3) . . . . ?
C65 C66 C68 C69 -156.9(7) . . . . ?
C65 C66 C68 C70 84.8(10) . . . . ?
C65 C66 C68 C71 -37.5(11) . . . . ?
C65 C66 C68A C69A -129.8(12) . . . . ?
C65 C66 C68A C70A 114.1(12) . . . . ?
C65 C66 C68A C71A -6.6(16) . . . . ?
C67 C66 C68 C69 21.8(10) 7 . . . ?
C67 C66 C68 C70 -96.5(11) 7 . . . ?
C67 C66 C68 C71 141.2(10) 7 . . . ?
C67 C66 C68A C69A 56.3(15) 7 . . . ?
C67 C66 C68A C70A -59.8(15) 7 . . . ?
C67 C66 C68A C71A 179.5(12) 7 . . . ?
C72 C64 C65 C66 -173.8(2) . . . . ?
N2 C1 C2 C3 -1.4(4) . . . . ?
N2 C1 C2 C6 179.1(2) . . . . ?
N3 C14 C15 C16 -2.4(8) . . . . ?
N4 C20 C21 C22 0.2(4) . . . . ?
N4 C20 C21 C25 176.0(2) . . . . ?
O1 C54 C55 C56 177.4(3) . . . . ?
O1 C54 C55 C61 0.8(4) . . . . ?
O2 C39 C40 C41 -173.1(2) . . . . ?
O2 C39 C40 C50 9.4(4) . . . . ?
O3 C27 C28 C29 173.5(2) . . . . ?
O3 C27 C28 C37 -9.4(3) . . . . ?
O3 C27 C32 C31 -172.6(2) . . . . ?
O3 C27 C32 C72 10.6(3) . . . . ?
O4 C63 C64 C65 173.6(2) . . . . ?
O4 C63 C64 C72 -10.1(3) . . . . ?
C57A C52 C56 C55 -168.5(12) . . . . ?

_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 0.056 0.117 0.195 86.3 0.0 ?
2 0.029 0.019 0.403 11.7 0.0 ?
3 -0.029 -0.019 0.597 11.7 0.0 ?
4 -0.056 -0.117 0.805 86.3 0.0 ?
5 -0.152 0.250 0.500 216.8 42.0 '2 MeCN'
6 0.056 0.383 0.805 86.3 0.0 ?
7 0.029 0.481 0.597 11.7 0.0 ?
8 -0.056 0.617 0.195 86.3 0.0 ?
9 -0.029 0.519 0.403 11.7 0.0 ?
10 0.152 0.750 0.500 216.8 42.4 '2 MeCN'
11 0.348 0.250 0.000 216.8 41.4 '2 MeCN'
12 0.444 0.883 0.695 86.3 0.0 ?
13 0.444 0.617 0.305 86.3 0.0 ?
14 0.556 0.117 0.305 86.3 0.0 ?
15 0.556 0.383 0.695 86.3 0.0 ?
16 0.471 0.519 0.097 11.7 0.0 ?
17 0.471 0.981 0.903 11.7 0.0 ?
18 0.652 0.750 0.000 216.8 43.1 '2 MeCN'
19 0.529 0.019 0.097 11.7 0.0 ?
20 0.529 0.481 0.903 11.7 0.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_platon_squeeze_special_details  ?
_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
#=========================END
