# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_opellg
_database_code_depnum_ccdc_archive 'CCDC 1553404'
_audit_update_record             
;
2017-05-31 deposited with the CCDC.
2018-10-31 downloaded from the CCDC.
;
_nottingham_internal_coll_name   OPELLG
_nottingham_internal_coll_number 16853
_nottingham_internal_coll_client PEL/NRC
_nottingham_internal_coll_type   custom
_nottingham_internal_coll_frame_method '\w scans'
_nottingham_internal_coll_frame_time '30.00, 81.43'
_nottingham_internal_coll_frame_width 1.00
_nottingham_internal_coll_user   pcxpl
_nottingham_internal_coll_date   03/02/2017
_nottingham_internal_coll_location NOTTS
_nottingham_internal_coll_instrument 'GVB, PL13110001'
_nottingham_internal_NCS_number  ?
_nottingham_internal_process_date 07/02/2017
_nottingham_internal_process_user pczcrp
_nottingham_internal_solution_date 07/02/2017
_nottingham_internal_solution_user pczcrp
_nottingham_internal_refinement_date 07/02/2017
_nottingham_internal_refinement_user pczcrp
_nottingham_internal_self_archive_date 07/02/2017
_nottingham_internal_self_validation_date ?
_nottingham_internal_self_validation_user ?
_nottingham_internal_validation_date ?
_nottingham_internal_validation_user ?
_nottingham_internal_archive_date ?
_refine_special_details          
'The bromine and chlorine atoms are disordered over four positions. The ratio of Cl2 was fixed at 0.5. Cl1, Br, 1, and Br2 were allowed to be competitively refine to a sum of 1.5 atoms. They refined to a ratio of 0.78:0.49:0.48.'
_audit_creation_date             2017-02-07
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.01.04 svn.r3372 for OlexSys, GUI svn.r5292)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C45 H50 O10, C30 H40 N4, 3(C H Cl3), 0.72(Br), 1.28(Cl)'
_chemical_formula_sum            'C78 H93 Br0.72 Cl10.28 N4 O10'
_chemical_formula_weight         1668.43
_chemical_melting_point          ?
_chemical_oxdiff_formula         C78H90N4O10Br2Cl9
_chemical_oxdiff_usercomment     
'OPELLG #16853 GVB-1294 in fomblin on a micromount for PEL/NRC'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   49.652(3)
_cell_length_b                   12.0617(4)
_cell_length_c                   27.909(2)
_cell_angle_alpha                90
_cell_angle_beta                 102.619(6)
_cell_angle_gamma                90
_cell_volume                     16310.8(16)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    12908
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      73.3170
_cell_measurement_theta_min      3.6630
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.092
_exptl_absorpt_correction_T_max  0.894
_exptl_absorpt_correction_T_min  0.506
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.359
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plank
_exptl_crystal_F_000             6951
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-5 0 -1 0.0171
5 0 1 0.0171
-5 -3 0 0.0690
5 3 0 0.0690
4 0 -5 0.0131
-4 0 5 0.0011

_exptl_crystal_size_max          0.165
_exptl_crystal_size_mid          0.034
_exptl_crystal_size_min          0.014
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-4.9964 0.0016 -0.9963 0.1042 -0.1395 -0.0456
4.9964 -0.0016 0.9963 -0.1042 0.1395 0.0456
-5.0085 -2.9981 0.0236 0.0269 -0.0410 -0.4120
5.0085 2.9981 -0.0236 -0.0269 0.0410 0.4120
3.9891 -0.0054 -5.0030 -0.2052 -0.1931 0.0311
-3.9891 0.0054 5.0030 0.2052 0.1931 -0.0311

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1578
_diffrn_reflns_av_unetI/netI     0.1099
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       58
_diffrn_reflns_limit_h_min       -56
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            50074
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        65.088
_diffrn_reflns_theta_max         65.088
_diffrn_reflns_theta_min         3.358
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120(2)
_diffrn_crystal_treatment        'flash frozen in gaseous N2'
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 5.2349
_diffrn_detector_type            'Agilent Diffraction Titan S2 detector'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -111.00 -16.00   1.00   30.00    --  -38.50 -38.00-120.00   95
  2  ω   -111.00 -16.00   1.00   81.43    --  -38.50 -38.00 -30.00   95
  3  ω    -50.00  34.00   1.00   81.43    --  -38.50  38.00   0.00   84
  4  ω     33.00 122.00   1.00   81.43    --  104.50-125.00-150.00   89
  5  ω     30.00  91.00   1.00   81.43    --  104.50 -30.00-120.00   61
  6  ω     30.00  91.00   1.00   81.43    --  104.50 -30.00  90.00   61
  7  ω     31.00 136.00   1.00   81.43    --  104.50 -77.00-150.00  105
  8  ω     81.00 178.00   1.00   81.43    --  104.50  30.00 -90.00   97
  9  ω     30.00  91.00   1.00   81.43    --  104.50 -30.00 150.00   61
 10  ω     33.00  98.00   1.00   81.43    --  104.50 -45.00   0.00   65
 11  ω     16.00 113.00   1.00   81.43    --   43.08  57.00 120.00   97
 12  ω      2.00  98.00   1.00   81.43    --   43.08-125.00-150.00   96
 13  ω     16.00 113.00   1.00   81.43    --   43.08  57.00-150.00   97
 14  ω     77.00 102.00   1.00   81.43    --  104.50  61.00 150.00   25
;
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'SuperNova, Titan S2'
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0250346000
_diffrn_orient_matrix_UB_12      0.0329989000
_diffrn_orient_matrix_UB_13      0.0210256000
_diffrn_orient_matrix_UB_21      0.0174408000
_diffrn_orient_matrix_UB_22      -0.0150349000
_diffrn_orient_matrix_UB_23      0.0525177000
_diffrn_orient_matrix_UB_31      0.0089955000
_diffrn_orient_matrix_UB_32      0.1224098000
_diffrn_orient_matrix_UB_33      0.0008209000
_diffrn_radiation_collimation    'focusing mirrors'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_wavelength_determination fundamental
_diffrn_radiation_xray_symbol    K-L~2,3~
_diffrn_source                   'microfocus sealed tube'
_diffrn_source_current           0.8
_diffrn_source_power             0.04
_diffrn_source_target            Cu
_diffrn_source_type              'Agilent Diffraction microfocus tube'
_diffrn_source_voltage           50
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9058
_reflns_number_total             13868
_reflns_odcompleteness_completeness 99.75
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     64.99
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.454
_refine_diff_density_min         -0.943
_refine_diff_density_rms         0.110
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.291
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     958
_refine_ls_number_reflns         13868
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1289
_refine_ls_R_factor_gt           0.0963
_refine_ls_restrained_S_all      1.291
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2450
_refine_ls_wR_factor_ref         0.2799
_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. Others
 1*[Sof(Br1)]+1*[Sof(Br2)]+1*[Sof(Cl1)]=1.5 with esd of 0.001
3.a Ternary CH refined with riding coordinates:
 C1C(H1C), C2C(H2C), C3C(H3C)
3.b Secondary CH2 refined with riding coordinates:
 C7A(H7AA,H7AB), C14A(H14A,H14B), C21A(H21A,H21B), C28A(H28A,H28B), C35A(H35A,
 H35B), C10B(H10A,H10B), C14B(H14C,H14D), C15B(H15A,H15B), C16B(H16B,H16C),
 C17B(H17A,H17B), C21B(H21C,H21D)
3.c Aromatic/amide H refined with riding coordinates:
 C2A(H2A), C5A(H5A), C9A(H9A), C12A(H12A), C16A(H16A), C19A(H19A), C23A(H23A),
 C26A(H26A), C30A(H30A), C33A(H33A), C3B(H3B), C5B(H5B), C11B(H11B), C12B(H12B),
  C13B(H13B), C18B(H18B), C19B(H19B), C20B(H20B), C24B(H24B), C26B(H26B)
3.d Idealised Me refined as rotating group:
 C36A(H36A,H36B,H36C), C37A(H37A,H37B,H37C), C38A(H38A,H38B,H38C), C39A(H39A,
 H39B,H39C), C40A(H40A,H40B,H40C), C41A(H41A,H41B,H41C), C42A(H42A,H42B,H42C),
 C43A(H43A,H43B,H43C), C44A(H44A,H44B,H44C), C45A(H45A,H45B,H45C), C7B(H7BA,
 H7BB,H7BC), C8B(H8BA,H8BB,H8BC), C9B(H9BA,H9BB,H9BC), C28B(H28C,H28D,H28E),
 C29B(H29A,H29B,H29C), C30B(H30B,H30C,H30D)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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
O1A O 0.32935(8) 1.1478(3) 0.36673(18) 0.0524(11) Uani 1 1 d . . . . .
O2A O 0.42520(7) 1.1338(3) 0.29532(12) 0.0330(8) Uani 1 1 d . . . . .
O3A O 0.42540(7) 1.1792(3) 0.48716(13) 0.0335(8) Uani 1 1 d . . . . .
O4A O 0.48976(7) 0.8800(3) 0.41150(13) 0.0331(8) Uani 1 1 d . . . . .
O5A O 0.44796(7) 0.8135(3) 0.56800(14) 0.0367(8) Uani 1 1 d . . . . .
O6A O 0.44987(6) 0.4879(2) 0.43066(12) 0.0292(7) Uani 1 1 d . . . . .
O7A O 0.36111(7) 0.5627(3) 0.51444(14) 0.0418(9) Uani 1 1 d . . . . .
O8A O 0.35528(7) 0.5006(3) 0.31664(13) 0.0377(8) Uani 1 1 d . . . . .
O9A O 0.28550(8) 0.7917(3) 0.37671(15) 0.0448(9) Uani 1 1 d . . . . .
O10A O 0.35115(8) 0.8698(3) 0.24359(16) 0.0501(10) Uani 1 1 d . . . . .
C1A C 0.35189(10) 1.1026(4) 0.3028(2) 0.0390(13) Uani 1 1 d . . . . .
C2A C 0.37571(11) 1.1001(4) 0.2834(2) 0.0362(12) Uani 1 1 d . . . . .
H2A H 0.374689 1.072694 0.251183 0.043 Uiso 1 1 calc R . . . .
C3A C 0.40097(10) 1.1379(4) 0.31141(19) 0.0304(11) Uani 1 1 d . . . . .
C4A C 0.40274(10) 1.1773(4) 0.35873(19) 0.0299(11) Uani 1 1 d . . . . .
C5A C 0.37872(10) 1.1833(4) 0.3768(2) 0.0323(11) Uani 1 1 d . . . . .
H5A H 0.379638 1.213553 0.408533 0.039 Uiso 1 1 calc R . . . .
C6A C 0.35354(11) 1.1464(4) 0.3497(2) 0.0383(13) Uani 1 1 d . . . . .
C7A C 0.42998(10) 1.2118(4) 0.39015(19) 0.0298(11) Uani 1 1 d . . . . .
H7AA H 0.427009 1.273014 0.412048 0.036 Uiso 1 1 calc R . . . .
H7AB H 0.442061 1.239654 0.368891 0.036 Uiso 1 1 calc R . . . .
C8A C 0.44410(9) 1.1167(4) 0.42080(18) 0.0256(10) Uani 1 1 d . . . . .
C9A C 0.45980(9) 1.0430(4) 0.40210(18) 0.0271(10) Uani 1 1 d . . . . .
H9A H 0.461917 1.052517 0.369329 0.032 Uiso 1 1 calc R . . . .
C10A C 0.47300(9) 0.9532(4) 0.42965(18) 0.0253(10) Uani 1 1 d . . . . .
C11A C 0.46989(8) 0.9367(3) 0.47705(18) 0.0236(10) Uani 1 1 d . . . . .
C12A C 0.45366(9) 1.0119(4) 0.49596(17) 0.0251(10) Uani 1 1 d . . . . .
H12A H 0.451198 1.001741 0.528487 0.030 Uiso 1 1 calc R . . . .
C13A C 0.44093(9) 1.1014(4) 0.46867(19) 0.0277(10) Uani 1 1 d . . . . .
C14A C 0.48417(9) 0.8413(3) 0.50757(17) 0.0243(10) Uani 1 1 d . . . . .
H14A H 0.489781 0.864809 0.542305 0.029 Uiso 1 1 calc R . . . .
H14B H 0.501066 0.821274 0.496159 0.029 Uiso 1 1 calc R . . . .
C15A C 0.46563(9) 0.7404(3) 0.50411(17) 0.0223(9) Uani 1 1 d . . . . .
C16A C 0.46621(9) 0.6576(4) 0.47036(18) 0.0249(10) Uani 1 1 d . . . . .
H16A H 0.479085 0.661977 0.449762 0.030 Uiso 1 1 calc R . . . .
C17A C 0.44826(9) 0.5674(4) 0.46586(17) 0.0237(10) Uani 1 1 d . . . . .
C18A C 0.42867(9) 0.5587(4) 0.49459(18) 0.0251(10) Uani 1 1 d . . . . .
C19A C 0.42842(9) 0.6416(4) 0.52872(18) 0.0277(10) Uani 1 1 d . . . . .
H19A H 0.415375 0.637289 0.548997 0.033 Uiso 1 1 calc R . . . .
C20A C 0.44643(10) 0.7306(4) 0.53450(18) 0.0276(10) Uani 1 1 d . . . . .
C21A C 0.40762(9) 0.4657(4) 0.48806(19) 0.0297(11) Uani 1 1 d . . . . .
H21A H 0.402778 0.449388 0.519911 0.036 Uiso 1 1 calc R . . . .
H21B H 0.415646 0.397819 0.476913 0.036 Uiso 1 1 calc R . . . .
C22A C 0.38175(9) 0.4985(4) 0.45053(19) 0.0285(11) Uani 1 1 d . . . . .
C23A C 0.38034(9) 0.4821(4) 0.40092(19) 0.0292(11) Uani 1 1 d . . . . .
H23A H 0.395389 0.448311 0.390535 0.035 Uiso 1 1 calc R . . . .
C24A C 0.35715(10) 0.5145(4) 0.36620(18) 0.0299(11) Uani 1 1 d . . . . .
C25A C 0.33484(9) 0.5630(4) 0.3804(2) 0.0317(11) Uani 1 1 d . . . . .
C26A C 0.33570(10) 0.5772(4) 0.4299(2) 0.0310(11) Uani 1 1 d . . . . .
H26A H 0.320328 0.608432 0.440159 0.037 Uiso 1 1 calc R . . . .
C27A C 0.35882(10) 0.5460(4) 0.4643(2) 0.0337(11) Uani 1 1 d . . . . .
C28A C 0.30948(10) 0.6042(4) 0.3424(2) 0.0359(12) Uani 1 1 d . . . . .
H28A H 0.306133 0.554498 0.313500 0.043 Uiso 1 1 calc R . . . .
H28B H 0.293017 0.601636 0.356993 0.043 Uiso 1 1 calc R . . . .
C29A C 0.31369(10) 0.7216(4) 0.3262(2) 0.0349(12) Uani 1 1 d . . . . .
C30A C 0.33043(10) 0.7413(4) 0.2921(2) 0.0374(12) Uani 1 1 d . . . . .
H30A H 0.339281 0.680621 0.280185 0.045 Uiso 1 1 calc R . . . .
C31A C 0.33416(10) 0.8465(4) 0.2758(2) 0.0386(13) Uani 1 1 d . . . . .
C32A C 0.32096(10) 0.9368(4) 0.2912(2) 0.0391(13) Uani 1 1 d . . . . .
C33A C 0.30426(10) 0.9191(4) 0.3245(2) 0.0398(13) Uani 1 1 d . . . . .
H33A H 0.295006 0.980284 0.335033 0.048 Uiso 1 1 calc R . . . .
C34A C 0.30073(9) 0.8138(4) 0.3427(2) 0.0369(12) Uani 1 1 d . . . . .
C35A C 0.32520(10) 1.0530(4) 0.2735(2) 0.0412(13) Uani 1 1 d . . . . .
H35A H 0.309473 1.100478 0.277033 0.049 Uiso 1 1 calc R . . . .
H35B H 0.325795 1.050730 0.238305 0.049 Uiso 1 1 calc R . . . .
C36A C 0.32594(16) 1.2276(7) 0.3997(4) 0.092(3) Uani 1 1 d . . . . .
H36A H 0.332434 1.299017 0.389885 0.139 Uiso 1 1 calc GR . . . .
H36B H 0.336599 1.207644 0.432446 0.139 Uiso 1 1 calc GR . . . .
H36C H 0.306352 1.233294 0.400503 0.139 Uiso 1 1 calc GR . . . .
C37A C 0.42359(12) 1.1067(5) 0.2454(2) 0.0433(13) Uani 1 1 d . . . . .
H37A H 0.412849 1.163433 0.224380 0.065 Uiso 1 1 calc GR . . . .
H37B H 0.414585 1.034440 0.238134 0.065 Uiso 1 1 calc GR . . . .
H37C H 0.442238 1.103364 0.239092 0.065 Uiso 1 1 calc GR . . . .
C38A C 0.43022(13) 1.1878(5) 0.5395(2) 0.0475(15) Uani 1 1 d . . . . .
H38A H 0.422753 1.258244 0.548378 0.071 Uiso 1 1 calc GR . . . .
H38B H 0.450111 1.185021 0.553471 0.071 Uiso 1 1 calc GR . . . .
H38C H 0.421103 1.126179 0.552446 0.071 Uiso 1 1 calc GR . . . .
C39A C 0.50462(12) 0.9249(4) 0.3780(2) 0.0379(12) Uani 1 1 d . . . . .
H39A H 0.491903 0.939417 0.346522 0.057 Uiso 1 1 calc GR . . . .
H39B H 0.518771 0.872035 0.373216 0.057 Uiso 1 1 calc GR . . . .
H39C H 0.513451 0.994420 0.391275 0.057 Uiso 1 1 calc GR . . . .
C40A C 0.42876(12) 0.8088(5) 0.5987(2) 0.0466(14) Uani 1 1 d . . . . .
H40A H 0.409959 0.808981 0.578492 0.070 Uiso 1 1 calc GR . . . .
H40B H 0.431292 0.873377 0.620574 0.070 Uiso 1 1 calc GR . . . .
H40C H 0.431755 0.740823 0.618402 0.070 Uiso 1 1 calc GR . . . .
C41A C 0.47293(10) 0.4145(4) 0.4459(2) 0.0337(11) Uani 1 1 d . . . . .
H41A H 0.473198 0.360049 0.419898 0.051 Uiso 1 1 calc GR . . . .
H41B H 0.471209 0.375839 0.475953 0.051 Uiso 1 1 calc GR . . . .
H41C H 0.490100 0.457353 0.452128 0.051 Uiso 1 1 calc GR . . . .
C42A C 0.33580(12) 0.5608(5) 0.5310(2) 0.0459(14) Uani 1 1 d . . . . .
H42A H 0.324567 0.625100 0.517689 0.069 Uiso 1 1 calc GR . . . .
H42B H 0.339816 0.563378 0.566923 0.069 Uiso 1 1 calc GR . . . .
H42C H 0.325690 0.492542 0.519608 0.069 Uiso 1 1 calc GR . . . .
C43A C 0.37691(13) 0.4455(5) 0.3008(2) 0.0509(15) Uani 1 1 d . . . . .
H43A H 0.371953 0.436010 0.265118 0.076 Uiso 1 1 calc GR . . . .
H43B H 0.379930 0.372644 0.316656 0.076 Uiso 1 1 calc GR . . . .
H43C H 0.393843 0.489577 0.309789 0.076 Uiso 1 1 calc GR . . . .
C44A C 0.26911(11) 0.8820(5) 0.3897(3) 0.0510(15) Uani 1 1 d . . . . .
H44A H 0.257449 0.913017 0.359805 0.076 Uiso 1 1 calc GR . . . .
H44B H 0.281391 0.939796 0.406878 0.076 Uiso 1 1 calc GR . . . .
H44C H 0.257436 0.854040 0.411164 0.076 Uiso 1 1 calc GR . . . .
C45A C 0.36555(15) 0.7793(5) 0.2279(3) 0.0606(18) Uani 1 1 d . . . . .
H45A H 0.352472 0.732338 0.205294 0.091 Uiso 1 1 calc GR . . . .
H45B H 0.374588 0.735455 0.256456 0.091 Uiso 1 1 calc GR . . . .
H45C H 0.379506 0.807765 0.211055 0.091 Uiso 1 1 calc GR . . . .
N00L N 0.42175(8) 0.7695(3) 0.35257(16) 0.0292(9) Uani 1 1 d . . . . .
N00N N 0.45409(8) 0.7368(3) 0.31379(15) 0.0300(9) Uani 1 1 d . . . . .
N00Q N 0.33374(9) 0.9161(4) 0.56333(16) 0.0351(10) Uani 1 1 d . . . . .
N00R N 0.34878(8) 0.9236(3) 0.49663(16) 0.0342(10) Uani 1 1 d . . . . .
C1B C 0.32492(10) 0.8275(5) 0.6387(2) 0.0377(12) Uani 1 1 d . . . . .
C2B C 0.34386(11) 0.7410(5) 0.6464(2) 0.0423(13) Uani 1 1 d . . . . .
C3B C 0.33759(12) 0.6444(5) 0.6678(2) 0.0470(14) Uani 1 1 d . . . . .
H3B H 0.350670 0.585682 0.673047 0.056 Uiso 1 1 calc R . . . .
C4B C 0.31276(12) 0.6302(5) 0.6820(2) 0.0488(15) Uani 1 1 d . . . . .
C5B C 0.29463(12) 0.7179(5) 0.6759(2) 0.0503(15) Uani 1 1 d . . . . .
H5B H 0.278186 0.711720 0.687882 0.060 Uiso 1 1 calc R . . . .
C6B C 0.29976(12) 0.8168(5) 0.6524(2) 0.0463(14) Uani 1 1 d . . . . .
C7B C 0.37141(11) 0.7498(5) 0.6312(2) 0.0478(15) Uani 1 1 d . . . . .
H7BA H 0.368656 0.736675 0.595848 0.072 Uiso 1 1 calc GR . . . .
H7BB H 0.384190 0.694329 0.649063 0.072 Uiso 1 1 calc GR . . . .
H7BC H 0.379117 0.824102 0.639035 0.072 Uiso 1 1 calc GR . . . .
C8B C 0.30646(15) 0.5207(6) 0.7038(3) 0.068(2) Uani 1 1 d . . . . .
H8BA H 0.310558 0.526458 0.739698 0.102 Uiso 1 1 calc GR . . . .
H8BB H 0.317835 0.462190 0.693979 0.102 Uiso 1 1 calc GR . . . .
H8BC H 0.286899 0.502650 0.691836 0.102 Uiso 1 1 calc GR . . . .
C9B C 0.27772(13) 0.9066(6) 0.6426(3) 0.0623(19) Uani 1 1 d . . . . .
H9BA H 0.285725 0.977139 0.656173 0.093 Uiso 1 1 calc GR . . . .
H9BB H 0.262530 0.886137 0.658092 0.093 Uiso 1 1 calc GR . . . .
H9BC H 0.270709 0.914347 0.607071 0.093 Uiso 1 1 calc GR . . . .
C10B C 0.33147(12) 0.9359(5) 0.6151(2) 0.0408(13) Uani 1 1 d . . . . .
H10A H 0.316684 0.990628 0.615595 0.049 Uiso 1 1 calc R . . . .
H10B H 0.349049 0.966731 0.634078 0.049 Uiso 1 1 calc R . . . .
C11B C 0.35380(10) 0.9556(4) 0.5428(2) 0.0338(11) Uani 1 1 d . . . . .
H11B H 0.369037 0.999361 0.558807 0.041 Uiso 1 1 calc R . . . .
C12B C 0.31553(10) 0.8580(4) 0.5291(2) 0.0376(12) Uani 1 1 d . . . . .
H12B H 0.299343 0.821639 0.533814 0.045 Uiso 1 1 calc R . . . .
C13B C 0.32471(10) 0.8617(4) 0.4874(2) 0.0395(13) Uani 1 1 d . . . . .
H13B H 0.316252 0.828056 0.457059 0.047 Uiso 1 1 calc R . . . .
C14B C 0.36615(12) 0.9471(4) 0.4612(2) 0.0435(13) Uani 1 1 d . . . . .
H14C H 0.381981 0.993700 0.477190 0.052 Uiso 1 1 calc R . . . .
H14D H 0.355245 0.989109 0.433121 0.052 Uiso 1 1 calc R . . . .
C15B C 0.37667(10) 0.8424(4) 0.44280(19) 0.0321(11) Uani 1 1 d . . . . .
H15A H 0.360762 0.795339 0.427607 0.039 Uiso 1 1 calc R . . . .
H15B H 0.387745 0.801214 0.471004 0.039 Uiso 1 1 calc R . . . .
C16B C 0.39439(10) 0.8632(4) 0.4052(2) 0.0334(11) Uani 1 1 d . . . . .
H16B H 0.383996 0.909481 0.378101 0.040 Uiso 1 1 calc R . . . .
H16C H 0.411305 0.903944 0.421024 0.040 Uiso 1 1 calc R . . . .
C17B C 0.40219(10) 0.7560(4) 0.3849(2) 0.0310(11) Uani 1 1 d . . . . .
H17A H 0.410537 0.706653 0.412551 0.037 Uiso 1 1 calc R . . . .
H17B H 0.385273 0.719412 0.366279 0.037 Uiso 1 1 calc R . . . .
C18B C 0.44113(9) 0.6975(4) 0.34665(18) 0.0261(10) Uani 1 1 d . . . . .
H18B H 0.444981 0.628799 0.363429 0.031 Uiso 1 1 calc R . . . .
C19B C 0.42262(12) 0.8591(4) 0.3220(2) 0.0403(13) Uani 1 1 d . . . . .
H19B H 0.411087 0.922798 0.318419 0.048 Uiso 1 1 calc R . . . .
C20B C 0.44301(11) 0.8387(4) 0.2982(2) 0.0379(12) Uani 1 1 d . . . . .
H20B H 0.448685 0.885826 0.274980 0.046 Uiso 1 1 calc R . . . .
C21B C 0.47809(11) 0.6885(4) 0.2970(2) 0.0351(12) Uani 1 1 d . . . . .
H21C H 0.495093 0.727155 0.313975 0.042 Uiso 1 1 calc R . . . .
H21D H 0.475711 0.702110 0.261370 0.042 Uiso 1 1 calc R . . . .
C22B C 0.48174(10) 0.5651(4) 0.30651(19) 0.0303(11) Uani 1 1 d . . . . .
C23B C 0.50300(10) 0.5285(4) 0.3447(2) 0.0333(11) Uani 1 1 d . . . . .
C24B C 0.50768(10) 0.4136(4) 0.3495(2) 0.0327(11) Uani 1 1 d . . . . .
H24B H 0.522100 0.386846 0.375054 0.039 Uiso 1 1 calc R . . . .
C25B C 0.49181(10) 0.3390(4) 0.3180(2) 0.0345(12) Uani 1 1 d . . . . .
C26B C 0.47053(11) 0.3773(4) 0.2824(2) 0.0339(11) Uani 1 1 d . . . . .
H26B H 0.459131 0.325864 0.261444 0.041 Uiso 1 1 calc R . . . .
C27B C 0.46516(10) 0.4905(4) 0.27615(19) 0.0322(11) Uani 1 1 d . . . . .
C28B C 0.52091(11) 0.6061(4) 0.3795(2) 0.0389(12) Uani 1 1 d . . . . .
H28C H 0.533724 0.643625 0.362691 0.058 Uiso 1 1 calc GR . . . .
H28D H 0.531389 0.564264 0.407557 0.058 Uiso 1 1 calc GR . . . .
H28E H 0.509350 0.661405 0.391145 0.058 Uiso 1 1 calc GR . . . .
C29B C 0.49825(13) 0.2161(4) 0.3234(2) 0.0472(14) Uani 1 1 d . . . . .
H29A H 0.481219 0.173417 0.312515 0.071 Uiso 1 1 calc GR . . . .
H29B H 0.506268 0.199176 0.357928 0.071 Uiso 1 1 calc GR . . . .
H29C H 0.511433 0.196309 0.303314 0.071 Uiso 1 1 calc GR . . . .
C30B C 0.44211(11) 0.5304(5) 0.2340(2) 0.0457(14) Uani 1 1 d . . . . .
H30B H 0.427791 0.567433 0.247414 0.068 Uiso 1 1 calc GR . . . .
H30C H 0.434069 0.466803 0.214107 0.068 Uiso 1 1 calc GR . . . .
H30D H 0.449687 0.582688 0.213503 0.068 Uiso 1 1 calc GR . . . .
Cl1C Cl 0.38408(4) 0.61340(15) 0.11744(8) 0.0762(6) Uani 1 1 d . . . . .
Cl2C Cl 0.32999(4) 0.7143(3) 0.10535(11) 0.1123(9) Uani 1 1 d . . . . .
Cl3C Cl 0.35938(4) 0.73092(15) 0.02877(8) 0.0741(5) Uani 1 1 d . . . . .
C1C C 0.36296(14) 0.7251(6) 0.0925(3) 0.0634(19) Uani 1 1 d . . . . .
H1C H 0.371718 0.795533 0.107221 0.076 Uiso 1 1 calc R . . . .
Cl4C Cl 0.27318(8) 0.7633(2) 0.15911(11) 0.1347(13) Uani 1 1 d . . . . .
Cl5C Cl 0.25053(3) 0.65611(14) 0.23408(9) 0.0719(6) Uani 1 1 d . . . . .
Cl6C Cl 0.23898(5) 0.88626(18) 0.20892(13) 0.1086(10) Uani 1 1 d . . . . .
C2C C 0.26326(13) 0.7779(5) 0.2136(3) 0.0582(17) Uani 1 1 d . . . . .
H2C H 0.279936 0.800228 0.238854 0.070 Uiso 1 1 calc R . . . .
Cl7C Cl 0.21959(5) 0.3919(2) 0.48355(14) 0.1209(12) Uani 1 1 d . . . . .
Cl8C Cl 0.26947(6) 0.4327(2) 0.55705(11) 0.1134(9) Uani 1 1 d . . . . .
Cl9C Cl 0.27200(5) 0.4200(2) 0.45486(11) 0.1102(9) Uani 1 1 d . . . . .
C3C C 0.25213(17) 0.4613(8) 0.4984(4) 0.099(3) Uani 1 1 d . . . . .
H3C H 0.248841 0.543021 0.495326 0.119 Uiso 1 1 calc R . . . .
Br2 Br 0.39987(2) 0.94190(10) 0.13903(5) 0.0425(5) Uani 0.473(3) 1 d . . . . .
Cl1 Cl 0.54640(7) 0.8052(3) 0.31297(15) 0.1158(12) Uani 0.780(3) 1 d . . . . .
Br1 Br 0.500000 0.95855(14) 0.250000 0.0438(7) Uani 0.490(4) 2 d S T P . .
Cl2 Cl 0.250000 0.750000 0.500000 0.0649(7) Uani 1 2 d S T P . .


_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
O1A C6A 1.385(7) . ?
O1A C36A 1.368(8) . ?
O2A C3A 1.374(6) . ?
O2A C37A 1.417(6) . ?
O3A C13A 1.384(6) . ?
O3A C38A 1.431(7) . ?
O4A C10A 1.384(6) . ?
O4A C39A 1.418(6) . ?
O5A C20A 1.360(6) . ?
O5A C40A 1.416(7) . ?
O6A C17A 1.387(5) . ?
O6A C41A 1.437(6) . ?
O7A C27A 1.394(6) . ?
O7A C42A 1.430(7) . ?
O8A C24A 1.376(6) . ?
O8A C43A 1.413(7) . ?
O9A C34A 1.363(7) . ?
O9A C44A 1.452(7) . ?
O10A C31A 1.388(7) . ?
O10A C45A 1.426(8) . ?
C1A C2A 1.404(8) . ?
C1A C6A 1.397(9) . ?
C1A C35A 1.519(7) . ?
C2A H2A 0.9500 . ?
C2A C3A 1.401(7) . ?
C3A C4A 1.388(7) . ?
C4A C5A 1.394(7) . ?
C4A C7A 1.502(6) . ?
C5A H5A 0.9500 . ?
C5A C6A 1.386(7) . ?
C7A H7AA 0.9900 . ?
C7A H7AB 0.9900 . ?
C7A C8A 1.509(7) . ?
C8A C9A 1.359(7) . ?
C8A C13A 1.391(7) . ?
C9A H9A 0.9500 . ?
C9A C10A 1.404(7) . ?
C10A C11A 1.380(7) . ?
C11A C12A 1.391(7) . ?
C11A C14A 1.513(6) . ?
C12A H12A 0.9500 . ?
C12A C13A 1.391(7) . ?
C14A H14A 0.9900 . ?
C14A H14B 0.9900 . ?
C14A C15A 1.515(6) . ?
C15A C16A 1.378(6) . ?
C15A C20A 1.413(7) . ?
C16A H16A 0.9500 . ?
C16A C17A 1.395(6) . ?
C17A C18A 1.393(7) . ?
C18A C19A 1.383(7) . ?
C18A C21A 1.516(6) . ?
C19A H19A 0.9500 . ?
C19A C20A 1.384(7) . ?
C21A H21A 0.9900 . ?
C21A H21B 0.9900 . ?
C21A C22A 1.522(6) . ?
C22A C23A 1.385(7) . ?
C22A C27A 1.401(7) . ?
C23A H23A 0.9500 . ?
C23A C24A 1.389(7) . ?
C24A C25A 1.385(7) . ?
C25A C26A 1.383(8) . ?
C25A C28A 1.540(7) . ?
C26A H26A 0.9500 . ?
C26A C27A 1.379(7) . ?
C28A H28A 0.9900 . ?
C28A H28B 0.9900 . ?
C28A C29A 1.515(7) . ?
C29A C30A 1.415(8) . ?
C29A C34A 1.412(8) . ?
C30A H30A 0.9500 . ?
C30A C31A 1.374(8) . ?
C31A C32A 1.388(8) . ?
C32A C33A 1.390(9) . ?
C32A C35A 1.516(7) . ?
C33A H33A 0.9500 . ?
C33A C34A 1.393(8) . ?
C35A H35A 0.9900 . ?
C35A H35B 0.9900 . ?
C36A H36A 0.9800 . ?
C36A H36B 0.9800 . ?
C36A H36C 0.9800 . ?
C37A H37A 0.9800 . ?
C37A H37B 0.9800 . ?
C37A H37C 0.9800 . ?
C38A H38A 0.9800 . ?
C38A H38B 0.9800 . ?
C38A H38C 0.9800 . ?
C39A H39A 0.9800 . ?
C39A H39B 0.9800 . ?
C39A H39C 0.9800 . ?
C40A H40A 0.9800 . ?
C40A H40B 0.9800 . ?
C40A H40C 0.9800 . ?
C41A H41A 0.9800 . ?
C41A H41B 0.9800 . ?
C41A H41C 0.9800 . ?
C42A H42A 0.9800 . ?
C42A H42B 0.9800 . ?
C42A H42C 0.9800 . ?
C43A H43A 0.9800 . ?
C43A H43B 0.9800 . ?
C43A H43C 0.9800 . ?
C44A H44A 0.9800 . ?
C44A H44B 0.9800 . ?
C44A H44C 0.9800 . ?
C45A H45A 0.9800 . ?
C45A H45B 0.9800 . ?
C45A H45C 0.9800 . ?
N00L C17B 1.473(6) . ?
N00L C18B 1.333(6) . ?
N00L C19B 1.385(7) . ?
N00N C18B 1.318(6) . ?
N00N C20B 1.377(6) . ?
N00N C21B 1.491(6) . ?
N00Q C10B 1.492(7) . ?
N00Q C11B 1.341(7) . ?
N00Q C12B 1.358(7) . ?
N00R C11B 1.315(7) . ?
N00R C13B 1.385(7) . ?
N00R C14B 1.474(7) . ?
C1B C2B 1.389(8) . ?
C1B C6B 1.390(8) . ?
C1B C10B 1.531(8) . ?
C2B C3B 1.377(8) . ?
C2B C7B 1.521(8) . ?
C3B H3B 0.9500 . ?
C3B C4B 1.385(8) . ?
C4B C5B 1.375(9) . ?
C4B C8B 1.514(9) . ?
C5B H5B 0.9500 . ?
C5B C6B 1.411(9) . ?
C6B C9B 1.522(9) . ?
C7B H7BA 0.9800 . ?
C7B H7BB 0.9800 . ?
C7B H7BC 0.9800 . ?
C8B H8BA 0.9800 . ?
C8B H8BB 0.9800 . ?
C8B H8BC 0.9800 . ?
C9B H9BA 0.9800 . ?
C9B H9BB 0.9800 . ?
C9B H9BC 0.9800 . ?
C10B H10A 0.9900 . ?
C10B H10B 0.9900 . ?
C11B H11B 0.9500 . ?
C12B H12B 0.9500 . ?
C12B C13B 1.340(8) . ?
C13B H13B 0.9500 . ?
C14B H14C 0.9900 . ?
C14B H14D 0.9900 . ?
C14B C15B 1.499(7) . ?
C15B H15A 0.9900 . ?
C15B H15B 0.9900 . ?
C15B C16B 1.530(7) . ?
C16B H16B 0.9900 . ?
C16B H16C 0.9900 . ?
C16B C17B 1.495(7) . ?
C17B H17A 0.9900 . ?
C17B H17B 0.9900 . ?
C18B H18B 0.9500 . ?
C19B H19B 0.9500 . ?
C19B C20B 1.349(8) . ?
C20B H20B 0.9500 . ?
C21B H21C 0.9900 . ?
C21B H21D 0.9900 . ?
C21B C22B 1.515(6) . ?
C22B C23B 1.397(7) . ?
C22B C27B 1.378(7) . ?
C23B C24B 1.406(7) . ?
C23B C28B 1.495(7) . ?
C24B H24B 0.9500 . ?
C24B C25B 1.379(7) . ?
C25B C26B 1.362(8) . ?
C25B C29B 1.518(7) . ?
C26B H26B 0.9500 . ?
C26B C27B 1.396(7) . ?
C27B C30B 1.529(7) . ?
C28B H28C 0.9800 . ?
C28B H28D 0.9800 . ?
C28B H28E 0.9800 . ?
C29B H29A 0.9800 . ?
C29B H29B 0.9800 . ?
C29B H29C 0.9800 . ?
C30B H30B 0.9800 . ?
C30B H30C 0.9800 . ?
C30B H30D 0.9800 . ?
Cl1C C1C 1.755(8) . ?
Cl2C C1C 1.755(7) . ?
Cl3C C1C 1.751(8) . ?
C1C H1C 1.0000 . ?
Cl4C C2C 1.707(8) . ?
Cl5C C2C 1.744(7) . ?
Cl6C C2C 1.764(6) . ?
C2C H2C 1.0000 . ?
Cl7C C3C 1.786(10) . ?
Cl8C C3C 1.710(11) . ?
Cl9C C3C 1.794(12) . ?
C3C H3C 1.0000 . ?

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
C36A O1A C6A 118.9(5) . . ?
C3A O2A C37A 117.7(4) . . ?
C13A O3A C38A 116.6(4) . . ?
C10A O4A C39A 116.0(4) . . ?
C20A O5A C40A 116.3(4) . . ?
C17A O6A C41A 112.5(3) . . ?
C27A O7A C42A 115.9(4) . . ?
C24A O8A C43A 118.8(4) . . ?
C34A O9A C44A 117.0(4) . . ?
C31A O10A C45A 117.4(4) . . ?
C2A C1A C35A 119.6(5) . . ?
C6A C1A C2A 119.1(5) . . ?
C6A C1A C35A 121.2(5) . . ?
C1A C2A H2A 119.8 . . ?
C3A C2A C1A 120.4(5) . . ?
C3A C2A H2A 119.8 . . ?
O2A C3A C2A 123.2(5) . . ?
O2A C3A C4A 116.5(4) . . ?
C4A C3A C2A 120.3(5) . . ?
C3A C4A C5A 118.7(4) . . ?
C3A C4A C7A 120.8(5) . . ?
C5A C4A C7A 120.5(5) . . ?
C4A C5A H5A 119.1 . . ?
C6A C5A C4A 121.8(5) . . ?
C6A C5A H5A 119.1 . . ?
O1A C6A C1A 116.6(5) . . ?
O1A C6A C5A 123.7(5) . . ?
C5A C6A C1A 119.6(5) . . ?
C4A C7A H7AA 109.3 . . ?
C4A C7A H7AB 109.3 . . ?
C4A C7A C8A 111.6(4) . . ?
H7AA C7A H7AB 108.0 . . ?
C8A C7A H7AA 109.3 . . ?
C8A C7A H7AB 109.3 . . ?
C9A C8A C7A 120.9(5) . . ?
C9A C8A C13A 118.5(4) . . ?
C13A C8A C7A 120.6(4) . . ?
C8A C9A H9A 118.9 . . ?
C8A C9A C10A 122.1(5) . . ?
C10A C9A H9A 118.9 . . ?
O4A C10A C9A 122.5(4) . . ?
C11A C10A O4A 117.4(4) . . ?
C11A C10A C9A 120.0(4) . . ?
C10A C11A C12A 117.7(4) . . ?
C10A C11A C14A 120.9(4) . . ?
C12A C11A C14A 121.4(4) . . ?
C11A C12A H12A 119.0 . . ?
C11A C12A C13A 122.0(5) . . ?
C13A C12A H12A 119.0 . . ?
O3A C13A C8A 117.2(4) . . ?
O3A C13A C12A 123.1(5) . . ?
C8A C13A C12A 119.7(4) . . ?
C11A C14A H14A 109.3 . . ?
C11A C14A H14B 109.3 . . ?
C11A C14A C15A 111.8(3) . . ?
H14A C14A H14B 107.9 . . ?
C15A C14A H14A 109.3 . . ?
C15A C14A H14B 109.3 . . ?
C16A C15A C14A 121.5(4) . . ?
C16A C15A C20A 117.9(4) . . ?
C20A C15A C14A 120.6(4) . . ?
C15A C16A H16A 119.4 . . ?
C15A C16A C17A 121.3(4) . . ?
C17A C16A H16A 119.4 . . ?
O6A C17A C16A 117.9(4) . . ?
O6A C17A C18A 120.7(4) . . ?
C18A C17A C16A 121.3(4) . . ?
C17A C18A C21A 122.4(4) . . ?
C19A C18A C17A 117.0(4) . . ?
C19A C18A C21A 120.5(4) . . ?
C18A C19A H19A 118.7 . . ?
C18A C19A C20A 122.6(4) . . ?
C20A C19A H19A 118.7 . . ?
O5A C20A C15A 114.0(4) . . ?
O5A C20A C19A 126.0(4) . . ?
C19A C20A C15A 119.9(4) . . ?
C18A C21A H21A 109.6 . . ?
C18A C21A H21B 109.6 . . ?
C18A C21A C22A 110.3(4) . . ?
H21A C21A H21B 108.1 . . ?
C22A C21A H21A 109.6 . . ?
C22A C21A H21B 109.6 . . ?
C23A C22A C21A 120.1(4) . . ?
C23A C22A C27A 117.7(4) . . ?
C27A C22A C21A 122.1(5) . . ?
C22A C23A H23A 119.7 . . ?
C22A C23A C24A 120.7(5) . . ?
C24A C23A H23A 119.7 . . ?
O8A C24A C23A 122.1(4) . . ?
O8A C24A C25A 117.1(4) . . ?
C25A C24A C23A 120.8(5) . . ?
C24A C25A C28A 121.7(5) . . ?
C26A C25A C24A 119.0(5) . . ?
C26A C25A C28A 119.3(5) . . ?
C25A C26A H26A 120.0 . . ?
C27A C26A C25A 120.1(5) . . ?
C27A C26A H26A 120.0 . . ?
O7A C27A C22A 116.2(4) . . ?
C26A C27A O7A 122.2(5) . . ?
C26A C27A C22A 121.6(5) . . ?
C25A C28A H28A 109.4 . . ?
C25A C28A H28B 109.4 . . ?
H28A C28A H28B 108.0 . . ?
C29A C28A C25A 111.2(4) . . ?
C29A C28A H28A 109.4 . . ?
C29A C28A H28B 109.4 . . ?
C30A C29A C28A 119.9(5) . . ?
C34A C29A C28A 122.5(5) . . ?
C34A C29A C30A 117.6(5) . . ?
C29A C30A H30A 119.3 . . ?
C31A C30A C29A 121.3(5) . . ?
C31A C30A H30A 119.3 . . ?
C30A C31A O10A 123.1(5) . . ?
C30A C31A C32A 121.0(5) . . ?
C32A C31A O10A 115.9(5) . . ?
C31A C32A C33A 118.5(5) . . ?
C31A C32A C35A 121.1(5) . . ?
C33A C32A C35A 120.4(5) . . ?
C32A C33A H33A 119.1 . . ?
C32A C33A C34A 121.7(5) . . ?
C34A C33A H33A 119.1 . . ?
O9A C34A C29A 115.8(5) . . ?
O9A C34A C33A 124.5(5) . . ?
C33A C34A C29A 119.7(5) . . ?
C1A C35A H35A 109.5 . . ?
C1A C35A H35B 109.5 . . ?
C32A C35A C1A 110.8(4) . . ?
C32A C35A H35A 109.5 . . ?
C32A C35A H35B 109.5 . . ?
H35A C35A H35B 108.1 . . ?
O1A C36A H36A 109.5 . . ?
O1A C36A H36B 109.5 . . ?
O1A C36A H36C 109.5 . . ?
H36A C36A H36B 109.5 . . ?
H36A C36A H36C 109.5 . . ?
H36B C36A H36C 109.5 . . ?
O2A C37A H37A 109.5 . . ?
O2A C37A H37B 109.5 . . ?
O2A C37A H37C 109.5 . . ?
H37A C37A H37B 109.5 . . ?
H37A C37A H37C 109.5 . . ?
H37B C37A H37C 109.5 . . ?
O3A C38A H38A 109.5 . . ?
O3A C38A H38B 109.5 . . ?
O3A C38A H38C 109.5 . . ?
H38A C38A H38B 109.5 . . ?
H38A C38A H38C 109.5 . . ?
H38B C38A H38C 109.5 . . ?
O4A C39A H39A 109.5 . . ?
O4A C39A H39B 109.5 . . ?
O4A C39A H39C 109.5 . . ?
H39A C39A H39B 109.5 . . ?
H39A C39A H39C 109.5 . . ?
H39B C39A H39C 109.5 . . ?
O5A C40A H40A 109.5 . . ?
O5A C40A H40B 109.5 . . ?
O5A C40A H40C 109.5 . . ?
H40A C40A H40B 109.5 . . ?
H40A C40A H40C 109.5 . . ?
H40B C40A H40C 109.5 . . ?
O6A C41A H41A 109.5 . . ?
O6A C41A H41B 109.5 . . ?
O6A C41A H41C 109.5 . . ?
H41A C41A H41B 109.5 . . ?
H41A C41A H41C 109.5 . . ?
H41B C41A H41C 109.5 . . ?
O7A C42A H42A 109.5 . . ?
O7A C42A H42B 109.5 . . ?
O7A C42A H42C 109.5 . . ?
H42A C42A H42B 109.5 . . ?
H42A C42A H42C 109.5 . . ?
H42B C42A H42C 109.5 . . ?
O8A C43A H43A 109.5 . . ?
O8A C43A H43B 109.5 . . ?
O8A C43A H43C 109.5 . . ?
H43A C43A H43B 109.5 . . ?
H43A C43A H43C 109.5 . . ?
H43B C43A H43C 109.5 . . ?
O9A C44A H44A 109.5 . . ?
O9A C44A H44B 109.5 . . ?
O9A C44A H44C 109.5 . . ?
H44A C44A H44B 109.5 . . ?
H44A C44A H44C 109.5 . . ?
H44B C44A H44C 109.5 . . ?
O10A C45A H45A 109.5 . . ?
O10A C45A H45B 109.5 . . ?
O10A C45A H45C 109.5 . . ?
H45A C45A H45B 109.5 . . ?
H45A C45A H45C 109.5 . . ?
H45B C45A H45C 109.5 . . ?
C18B N00L C17B 126.5(4) . . ?
C18B N00L C19B 108.2(4) . . ?
C19B N00L C17B 125.3(4) . . ?
C18B N00N C20B 108.6(4) . . ?
C18B N00N C21B 128.5(4) . . ?
C20B N00N C21B 122.8(4) . . ?
C11B N00Q C10B 125.3(4) . . ?
C11B N00Q C12B 109.0(5) . . ?
C12B N00Q C10B 125.7(4) . . ?
C11B N00R C13B 108.2(4) . . ?
C11B N00R C14B 125.9(4) . . ?
C13B N00R C14B 125.9(5) . . ?
C2B C1B C6B 120.4(5) . . ?
C2B C1B C10B 120.5(5) . . ?
C6B C1B C10B 119.1(5) . . ?
C1B C2B C7B 121.6(5) . . ?
C3B C2B C1B 119.5(5) . . ?
C3B C2B C7B 118.8(5) . . ?
C2B C3B H3B 119.0 . . ?
C2B C3B C4B 121.9(6) . . ?
C4B C3B H3B 119.0 . . ?
C3B C4B C8B 119.8(6) . . ?
C5B C4B C3B 118.0(6) . . ?
C5B C4B C8B 122.2(6) . . ?
C4B C5B H5B 119.1 . . ?
C4B C5B C6B 121.9(5) . . ?
C6B C5B H5B 119.1 . . ?
C1B C6B C5B 118.1(6) . . ?
C1B C6B C9B 122.5(5) . . ?
C5B C6B C9B 119.3(5) . . ?
C2B C7B H7BA 109.5 . . ?
C2B C7B H7BB 109.5 . . ?
C2B C7B H7BC 109.5 . . ?
H7BA C7B H7BB 109.5 . . ?
H7BA C7B H7BC 109.5 . . ?
H7BB C7B H7BC 109.5 . . ?
C4B C8B H8BA 109.5 . . ?
C4B C8B H8BB 109.5 . . ?
C4B C8B H8BC 109.5 . . ?
H8BA C8B H8BB 109.5 . . ?
H8BA C8B H8BC 109.5 . . ?
H8BB C8B H8BC 109.5 . . ?
C6B C9B H9BA 109.5 . . ?
C6B C9B H9BB 109.5 . . ?
C6B C9B H9BC 109.5 . . ?
H9BA C9B H9BB 109.5 . . ?
H9BA C9B H9BC 109.5 . . ?
H9BB C9B H9BC 109.5 . . ?
N00Q C10B C1B 110.4(4) . . ?
N00Q C10B H10A 109.6 . . ?
N00Q C10B H10B 109.6 . . ?
C1B C10B H10A 109.6 . . ?
C1B C10B H10B 109.6 . . ?
H10A C10B H10B 108.1 . . ?
N00Q C11B H11B 125.8 . . ?
N00R C11B N00Q 108.3(4) . . ?
N00R C11B H11B 125.8 . . ?
N00Q C12B H12B 126.5 . . ?
C13B C12B N00Q 107.1(4) . . ?
C13B C12B H12B 126.5 . . ?
N00R C13B H13B 126.3 . . ?
C12B C13B N00R 107.4(5) . . ?
C12B C13B H13B 126.3 . . ?
N00R C14B H14C 109.3 . . ?
N00R C14B H14D 109.3 . . ?
N00R C14B C15B 111.6(4) . . ?
H14C C14B H14D 108.0 . . ?
C15B C14B H14C 109.3 . . ?
C15B C14B H14D 109.3 . . ?
C14B C15B H15A 108.9 . . ?
C14B C15B H15B 108.9 . . ?
C14B C15B C16B 113.2(4) . . ?
H15A C15B H15B 107.8 . . ?
C16B C15B H15A 108.9 . . ?
C16B C15B H15B 108.9 . . ?
C15B C16B H16B 109.5 . . ?
C15B C16B H16C 109.5 . . ?
H16B C16B H16C 108.1 . . ?
C17B C16B C15B 110.7(4) . . ?
C17B C16B H16B 109.5 . . ?
C17B C16B H16C 109.5 . . ?
N00L C17B C16B 113.3(4) . . ?
N00L C17B H17A 108.9 . . ?
N00L C17B H17B 108.9 . . ?
C16B C17B H17A 108.9 . . ?
C16B C17B H17B 108.9 . . ?
H17A C17B H17B 107.7 . . ?
N00L C18B H18B 125.5 . . ?
N00N C18B N00L 109.1(4) . . ?
N00N C18B H18B 125.5 . . ?
N00L C19B H19B 126.6 . . ?
C20B C19B N00L 106.8(4) . . ?
C20B C19B H19B 126.6 . . ?
N00N C20B H20B 126.3 . . ?
C19B C20B N00N 107.4(5) . . ?
C19B C20B H20B 126.3 . . ?
N00N C21B H21C 108.8 . . ?
N00N C21B H21D 108.8 . . ?
N00N C21B C22B 113.7(4) . . ?
H21C C21B H21D 107.7 . . ?
C22B C21B H21C 108.8 . . ?
C22B C21B H21D 108.8 . . ?
C23B C22B C21B 119.0(4) . . ?
C27B C22B C21B 120.0(5) . . ?
C27B C22B C23B 120.8(4) . . ?
C22B C23B C24B 117.8(5) . . ?
C22B C23B C28B 122.7(4) . . ?
C24B C23B C28B 119.5(5) . . ?
C23B C24B H24B 119.3 . . ?
C25B C24B C23B 121.5(5) . . ?
C25B C24B H24B 119.3 . . ?
C24B C25B C29B 119.7(5) . . ?
C26B C25B C24B 119.2(4) . . ?
C26B C25B C29B 121.1(5) . . ?
C25B C26B H26B 119.4 . . ?
C25B C26B C27B 121.3(5) . . ?
C27B C26B H26B 119.4 . . ?
C22B C27B C26B 119.3(5) . . ?
C22B C27B C30B 120.9(5) . . ?
C26B C27B C30B 119.7(5) . . ?
C23B C28B H28C 109.5 . . ?
C23B C28B H28D 109.5 . . ?
C23B C28B H28E 109.5 . . ?
H28C C28B H28D 109.5 . . ?
H28C C28B H28E 109.5 . . ?
H28D C28B H28E 109.5 . . ?
C25B C29B H29A 109.5 . . ?
C25B C29B H29B 109.5 . . ?
C25B C29B H29C 109.5 . . ?
H29A C29B H29B 109.5 . . ?
H29A C29B H29C 109.5 . . ?
H29B C29B H29C 109.5 . . ?
C27B C30B H30B 109.5 . . ?
C27B C30B H30C 109.5 . . ?
C27B C30B H30D 109.5 . . ?
H30B C30B H30C 109.5 . . ?
H30B C30B H30D 109.5 . . ?
H30C C30B H30D 109.5 . . ?
Cl1C C1C Cl2C 111.4(4) . . ?
Cl1C C1C H1C 108.7 . . ?
Cl2C C1C H1C 108.7 . . ?
Cl3C C1C Cl1C 110.6(4) . . ?
Cl3C C1C Cl2C 108.5(4) . . ?
Cl3C C1C H1C 108.7 . . ?
Cl4C C2C Cl5C 113.7(4) . . ?
Cl4C C2C Cl6C 109.6(4) . . ?
Cl4C C2C H2C 107.4 . . ?
Cl5C C2C Cl6C 111.0(4) . . ?
Cl5C C2C H2C 107.4 . . ?
Cl6C C2C H2C 107.4 . . ?
Cl7C C3C Cl9C 108.4(6) . . ?
Cl7C C3C H3C 108.6 . . ?
Cl8C C3C Cl7C 111.6(6) . . ?
Cl8C C3C Cl9C 110.9(5) . . ?
Cl8C C3C H3C 108.6 . . ?
Cl9C C3C H3C 108.6 . . ?

_olex2_exptl_crystal_mounting_method 'in fomblin film on a micromount'
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.671
_oxdiff_exptl_absorpt_empirical_full_min 0.596
####################################################################### 
# 
# 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_pdpeld_twin1_hklf4
_database_code_depnum_ccdc_archive 'CCDC 1553405'
_audit_update_record             
;
2017-05-31 deposited with the CCDC.
2018-10-31 downloaded from the CCDC.
;
_nottingham_internal_coll_name   PDPELD
_nottingham_internal_coll_number 16340
_nottingham_internal_coll_client PEL/NRC
_nottingham_internal_coll_type   custom
_nottingham_internal_coll_frame_method '\w scans'
_nottingham_internal_coll_frame_time '70.00, 17.50'
_nottingham_internal_coll_frame_width 1.00
_nottingham_internal_coll_user   pcxpl
_nottingham_internal_coll_date   27/07/2016
_nottingham_internal_coll_location NOTTS
_nottingham_internal_coll_instrument 'SN, XDA 017-09'
_nottingham_internal_NCS_number  ?
_nottingham_internal_process_date 27/01/2017
_nottingham_internal_process_user pczcrp
_nottingham_internal_solution_date 08/02/2017
_nottingham_internal_solution_user pczcrp
_nottingham_internal_refinement_date 08/02/2017
_nottingham_internal_refinement_user pczcrp
_nottingham_internal_self_archive_date 08/02/2017
_nottingham_internal_self_validation_date ?
_nottingham_internal_self_validation_user ?
_nottingham_internal_validation_date ?
_nottingham_internal_validation_user ?
_nottingham_internal_archive_date ?
_refine_special_details          
;The crystal collected was a 2-component twin. The orientations of the two twin components were determined in CryAlisPro, and integrated to provide a single component HKL file which was used for the final refinement of the structure.
Enhanced rigid bond and similarity restraints were applied to the thermal parameters of all atoms. 
The C-C bonds and C-C-C angles of the phenyl molecules on the rod were restrained to an approximate refining value; at convergence this was 1.38 and 2.39 respectively. They were also restrained to lay in the same plane.
The C-C and C-N bonds and angles of the pyridine molecules on the rod were restrained to an approximate refining value; at convergence this was 1.35 and 2.34 respectively.
The C-C bonds and C-C-C angles of the phenyl molecules on the ring were restrained to an approximate refining value; at convergence this was 1.38 and 2.39 respectively.
The C-C bonds and C-C-C angles of the methyl bridges on the ring were restrained to an approximate refining value; at convergence this was 1.53 and 2.60 respectively.
The C-O-C angles of the ether groups on the ring were restrained to an approximate refining value; at convergence this was 2.4. The bonds were restrained to be approximately equal to each other.
Chemically equivalent bonds of the imidazole on the ring were restrained to be approximately equal to each other., Twin
;
_vrf_PLAT029_pdpeld_twin1_hklf4  
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low . 0.945 Note
RESPONSE: This reflects the relatively poor quality of the diffraction data.
;
_vrf_PLAT213_pdpeld_twin1_hklf4  
;
PROBLEM: Atom C37A has ADP max/min Ratio ..... 4.6 prolat
RESPONSE: This reflects the relatively poor quality of the diffraction data.
;
_vrf_PLAT342_pdpeld_twin1_hklf4  
;
PROBLEM: Low Bond Precision on C-C Bonds ............... 0.03333 Ang.
RESPONSE: This reflects the relatively poor quality of the diffraction data.
;
_audit_creation_date             2017-02-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.01.04 svn.r3372 for OlexSys, GUI svn.r5292)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C42 H52 I4 N6 Pd2, C45 H50 O10'
_chemical_formula_sum            'C87 H102 I4 N6 O10 Pd2'
_chemical_formula_weight         2112.14
_chemical_absolute_configuration ad
_chemical_melting_point          ?
_chemical_oxdiff_formula         C87H99I4N6O10Pd2
_chemical_oxdiff_usercomment     
'PDPELD#16340 SN-1004 IN FOMBLIN FILM ON A MICROMOUNT FOR PEL/NRC'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.3257 6.8362 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd 0.1215 3.9337 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   16.2495(7)
_cell_length_b                   12.2253(6)
_cell_length_c                   21.1205(7)
_cell_angle_alpha                90
_cell_angle_beta                 92.453(4)
_cell_angle_gamma                90
_cell_volume                     4191.8(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6651
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      74.2120
_cell_measurement_theta_min      3.3280
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    15.514
_exptl_absorpt_correction_T_max  0.313
_exptl_absorpt_correction_T_min  0.065
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.673
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2100
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-5 1 1 0.0793
7 1 -10 0.0473
5 -1 -1 0.0423
-1 5 -2 0.0814
0 1 5 0.0534
0 -1 -5 0.0104
-9 -4 4 0.0930
9 4 -4 0.0930
1 -5 2 0.0814

_exptl_crystal_size_max          0.199
_exptl_crystal_size_mid          0.136
_exptl_crystal_size_min          0.064
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-5.0085 0.9970 0.9789 0.0120 -0.3087 -0.3853
7.0313 1.0118 -9.9769 -0.5516 0.0684 0.8011
5.0085 -0.9970 -0.9789 -0.0120 0.3087 0.3853
-1.0028 5.0060 -1.9887 -0.0113 -0.6247 0.1970
-0.0147 0.9983 5.0135 0.3813 -0.0573 -0.0336
0.0147 -0.9983 -5.0135 -0.3813 0.0573 0.0336
-9.0128 -4.0132 3.9425 0.0060 0.1194 -1.0170
9.0128 4.0132 -3.9425 -0.0060 -0.1194 1.0170
1.0028 -5.0060 1.9887 0.0113 0.6247 -0.1970

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0518
_diffrn_reflns_av_unetI/netI     0.0416
_diffrn_reflns_Laue_measured_fraction_full 0.945
_diffrn_reflns_Laue_measured_fraction_max 0.920
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            17866
_diffrn_reflns_point_group_measured_fraction_full 0.967
_diffrn_reflns_point_group_measured_fraction_max 0.941
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.444
_diffrn_reflns_theta_min         3.363
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120(2)
_diffrn_crystal_treatment        'flash frozen in gaseous N2'
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 10.3613
_diffrn_detector_type            'Agilent Diffraction Atlas detector'
_diffrn_measured_fraction_theta_full 0.945
_diffrn_measured_fraction_theta_max 0.920
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -93.00  -3.00   1.00   17.50    --  -38.50 125.00-180.00   90
  2  ω   -111.00 -21.00   1.00   17.50    --  -38.50 -38.00  30.00   90
  3  ω    -19.00  14.00   1.00   17.50    --  -38.50  38.00 -30.00   33
  4  ω     98.00 176.00   1.00   70.00    --  106.13  45.00 -30.00   78
  5  ω     35.00  81.00   1.00   70.00    --  106.13 -30.00 -60.00   46
  6  ω     48.00  98.00   1.00   70.00    --  106.13 -45.00-120.00   50
  7  ω     61.00  88.00   1.00   70.00    --  106.13 -30.00  90.00   27
  8  ω     51.00  87.00   1.00   70.00    --  106.13 -30.00   0.00   36
  9  ω     29.00 107.00   1.00   70.00    --  106.13 -95.00 120.00   78
 10  ω     37.00 109.00   1.00   70.00    --  106.13-125.00  90.00   72
 11  ω     42.00 132.00   1.00   70.00    --  106.13 -77.00-180.00   90
;
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'SuperNova-Duo, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0171348000
_diffrn_orient_matrix_UB_12      0.0291036000
_diffrn_orient_matrix_UB_13      0.0703128000
_diffrn_orient_matrix_UB_21      0.0414822000
_diffrn_orient_matrix_UB_22      -0.1121017000
_diffrn_orient_matrix_UB_23      0.0110131000
_diffrn_orient_matrix_UB_31      0.0836048000
_diffrn_orient_matrix_UB_32      0.0496052000
_diffrn_orient_matrix_UB_33      -0.0163431000
_diffrn_radiation_collimation    'focusing mirrors'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_wavelength_determination fundamental
_diffrn_radiation_xray_symbol    K-L~2,3~
_diffrn_source                   'microfocus sealed tube'
_diffrn_source_current           0.8
_diffrn_source_power             0.04
_diffrn_source_target            Cu
_diffrn_source_type              'Agilent Diffraction microfocus tube'
_diffrn_source_voltage           50
_reflns_Friedel_coverage         0.951
_reflns_Friedel_fraction_full    0.993
_reflns_Friedel_fraction_max     0.965
_reflns_number_gt                8031
_reflns_number_total             12242
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         2.154
_refine_diff_density_min         -1.141
_refine_diff_density_rms         0.157
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.49(2)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.995
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     994
_refine_ls_number_reflns         12242
_refine_ls_number_restraints     1796
_refine_ls_R_factor_all          0.0932
_refine_ls_R_factor_gt           0.0666
_refine_ls_restrained_S_all      0.968
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1502P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1897
_refine_ls_wR_factor_ref         0.2143
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.51(2) 0.49(2)
2. 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
3. Restrained distances
 N5B-C33B = C34B-C33B = C35B-C34B = C37B-C36B = C36B-C35B = N5B-C37B = N6B-
 C42B = N6B-C38B = C39B-C38B = C40B-C39B = C41B-C40B = C42B-C41B
 1.34914 with sigma of 0.02
 C3B-C2B = C2B-C1B = C6B-C1B = C6B-C5B = C5B-C4B = C4B-C3B = C29B-C28B = C28B-
 C27B = C27B-C26B = C26B-C25B = C25B-C24B = C29B-C24B
 1.38226 with sigma of 0.02
 C34A-C29A = C34A-C33A = C33A-C32A = C32A-C31A = C31A-C30A = C30A-C29A = C2A-
 C1A = C6A-C1A = C5A-C4A = C6A-C5A = C4A-C3A = C3A-C2A = C9A-C8A = C8A-C13A =
 C13A-C12A = C12A-C11A = C9A-C10A = C11A-C10A = C20A-C15A = C19A-C18A = C20A-
 C19A = C17A-C16A = C18A-C17A = C16A-C15A = C27A-C22A = C27A-C26A = C26A-C25A =
 C25A-C24A = C23A-C22A = C24A-C23A
 1.38075 with sigma of 0.02
 C8A-C7A = C7A-C4A = C15A-C14A = C14A-C11A = C21A-C18A = C22A-C21A = C28A-C25A
 = C29A-C28A = C35A-C32A = C35A-C1A
 1.5281 with sigma of 0.02
 N5B-C34B
 2.33549 with sigma of 0.04
 C33B-C35B
 2.33549 with sigma of 0.04
 C34B-C36B
 2.33549 with sigma of 0.04
 C35B-C37B
 2.33549 with sigma of 0.04
 C36B-N5B
 2.33549 with sigma of 0.04
 C37B-C33B
 2.33549 with sigma of 0.04
 N6B-C39B
 2.33549 with sigma of 0.04
 C38B-C40B
 2.33549 with sigma of 0.04
 C39B-C41B
 2.33549 with sigma of 0.04
 C40B-C42B
 2.33549 with sigma of 0.04
 C41B-N6B
 2.33549 with sigma of 0.04
 C42B-C38B
 2.33549 with sigma of 0.04
 C5B-C3B
 2.39289 with sigma of 0.04
 C4B-C2B
 2.39289 with sigma of 0.04
 C3B-C1B
 2.39289 with sigma of 0.04
 C2B-C6B
 2.39289 with sigma of 0.04
 C1B-C5B
 2.39289 with sigma of 0.04
 C6B-C4B
 2.39289 with sigma of 0.04
 C28B-C24B
 2.39289 with sigma of 0.04
 C28B-C26B
 2.39289 with sigma of 0.04
 C27B-C25B
 2.39289 with sigma of 0.04
 C26B-C24B
 2.39289 with sigma of 0.04
 C25B-C29B
 2.39289 with sigma of 0.04
 C29B-C27B
 2.39289 with sigma of 0.04
 C29A-C33A
 2.38882 with sigma of 0.04
 C34A-C32A
 2.38882 with sigma of 0.04
 C33A-C31A
 2.38882 with sigma of 0.04
 C32A-C30A
 2.38882 with sigma of 0.04
 C31A-C29A
 2.38882 with sigma of 0.04
 C30A-C34A
 2.38882 with sigma of 0.04
 C1A-C5A
 2.38882 with sigma of 0.04
 C6A-C4A
 2.38882 with sigma of 0.04
 C5A-C3A
 2.38882 with sigma of 0.04
 C4A-C2A
 2.38882 with sigma of 0.04
 C3A-C1A
 2.38882 with sigma of 0.04
 C2A-C6A
 2.38882 with sigma of 0.04
 C8A-C12A
 2.38882 with sigma of 0.04
 C13A-C11A
 2.38882 with sigma of 0.04
 C12A-C10A
 2.38882 with sigma of 0.04
 C11A-C9A
 2.38882 with sigma of 0.04
 C10A-C8A
 2.38882 with sigma of 0.04
 C9A-C13A
 2.38882 with sigma of 0.04
 C15A-C19A
 2.38882 with sigma of 0.04
 C20A-C18A
 2.38882 with sigma of 0.04
 C19A-C17A
 2.38882 with sigma of 0.04
 C18A-C16A
 2.38882 with sigma of 0.04
 C17A-C15A
 2.38882 with sigma of 0.04
 C22A-C26A
 2.38882 with sigma of 0.04
 C27A-C25A
 2.38882 with sigma of 0.04
 C26A-C24A
 2.38882 with sigma of 0.04
 C25A-C23A
 2.38882 with sigma of 0.04
 C24A-C22A
 2.38882 with sigma of 0.04
 C23A-C27A
 2.38882 with sigma of 0.04
 C9A-C38A
 2.43992 with sigma of 0.04
 C2A-C36A
 2.43992 with sigma of 0.04
 C37A-C5A
 2.43992 with sigma of 0.04
 C44A-C30A
 2.43992 with sigma of 0.04
 C33A-C45A
 2.43992 with sigma of 0.04
 C26A-C43A
 2.43992 with sigma of 0.04
 C23A-C42A
 2.43992 with sigma of 0.04
 C1A-C32A
 2.52469 with sigma of 0.04
 C29A-C25A
 2.59259 with sigma of 0.04
 C22A-C18A
 2.59259 with sigma of 0.04
 C15A-C11A
 2.59259 with sigma of 0.04
 C8A-C4A
 2.59259 with sigma of 0.04
 C16A-C40A
 2.43992 with sigma of 0.04
 O2A-C5A \\sim O4A-C12A \\sim O3A-C9A \\sim O5A-C16A \\sim O1A-C2A \\sim
O10A-C33A \\sim O9A-C30A ~
 O8A-C26A \\sim O6A-C19A \\sim O7A-C23A
 with sigma of 0.02
 O6A-C41A \\sim O5A-C40A \\sim O7A-C42A \\sim O4A-C39A \\sim O8A-C43A \\sim
O9A-C44A \\sim O10A-C45A ~
 O1A-C36A \\sim O2A-C37A \\sim O3A-C38A
 with sigma of 0.02
 C8B-C4B \\sim C7B-C2B \\sim C9B-C6B
 with sigma of 0.02
 N4B-C20B \\sim N3B-C20B \\sim N1B-C11B \\sim N2B-C11B
 with sigma of 0.02
 N2B-C13B \\sim N1B-C12B \\sim N3B-C21B \\sim N4B-C22B
 with sigma of 0.02
 C22B-C21B \\sim C13B-C12B
 with sigma of 0.02
4. Restrained planarity
 C1B, C2B, C3B, C4B, C5B, C6B
 with sigma of 0.1
 C24B, C25B, C26B, C27B, C28B, C29B
 with sigma of 0.1
5. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08
6. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
7. Others
 1(DANG)=1(DANG)=1(DANG)=1(DANG)=1(DANG)=1(DANG)=1(DANG)=1(DANG)=1(DANG)=
 1(DANG)=1(DANG)=1(DANG)=FVAR(2)
 1(DANG)=1(DANG)=1(DANG)=1(DANG)=1(DANG)=1(DANG)=1(DANG)=1(DANG)=1(DANG)=
 1(DANG)=1(DANG)=1(DANG)=FVAR(4)
 1(DANG)=1(DANG)=1(DANG)=1(DANG)=1(DANG)=1(DANG)=1(DANG)=1(DANG)=1(DANG)=
 1(DANG)=1(DANG)=1(DANG)=1(DANG)=1(DANG)=1(DANG)=1(DANG)=1(DANG)=1(DANG)=
 1(DANG)=1(DANG)=1(DANG)=1(DANG)=1(DANG)=1(DANG)=1(DANG)=1(DANG)=1(DANG)=
 1(DANG)=1(DANG)=FVAR(6)
 1(DANG)=1(DANG)=1(DANG)=1(DANG)=1(DANG)=1(DANG)=1(DANG)=1(DANG)=FVAR(8)
 1(DANG)=1(DANG)=1(DANG)=1(DANG)=FVAR(9)
8.a Secondary CH2 refined with riding coordinates:
 C10B(H10a,H10b), C14B(H14a,H14b), C15B(H15a,H15b), C16B(H16a,H16b), C17B(H17a,
 H17b), C18B(H18a,H18b), C19B(H19a,H19b), C23B(H23a,H23b), C7A(H7Aa,H7Ab),
 C14A(H14c,H14d), C21A(H21a,H21c), C28A(H28a,H28c), C35A(H35a,H35c)
8.b Me refined with riding coordinates:
 C30B(H30a,H30b,H30c), C31B(H31a,H31b,H31c), C32B(H32a,H32b,H32c), C7B(H7Ba,
 H7Bb,H7Bc), C8B(H8Ba,H8Bb,H8Bc), C9B(H9Ba,H9Bb,H9Bc), C37A(H37a,H37c,H37d),
 C39A(H39a,H39c,H39d), C40A(H40a,H40c,H40d), C41A(H41a,H41c,H41d), C42A(H42a,
 H42c,H42d), C43A(H43a,H43b,H43c), C44A(H44a,H44b,H44c), C45A(H45a,H45b,H45c)
8.c Aromatic/amide H refined with riding coordinates:
 C3B(H3B), C5B(H5B), C12B(H12B), C13B(H13B), C21B(H21B), C22B(H22B),
 C26B(H26B), C28B(H28B), C33B(H33B), C34B(H34B), C35B(H35B), C36B(H36B),
 C37B(H37B), C38B(H38B), C39B(H39B), C40B(H40B), C41B(H41B), C42B(H42B),
 C3A(H3A), C6A(H6A), C10A(H10c), C13A(H13A), C17A(H17c), C20A(H20A), C24A(H24A),
  C27A(H27A), C31A(H31d), C34A(H34A)
8.d Idealised Me refined as rotating group:
 C36A(H36a,H36c,H36d), C38A(H38a,H38c,H38d)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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
I1B I 0.40661(15) 0.1919(2) 0.49257(9) 0.0761(7) Uani 1 1 d . U . . .
I2B I 0.09533(15) 0.2769(2) 0.45601(10) 0.0775(7) Uani 1 1 d . U . . .
I3B I 0.40409(15) 0.70213(19) 1.04361(10) 0.0778(7) Uani 1 1 d . U . . .
I4B I 0.09337(15) 0.7853(2) 1.00783(9) 0.0780(7) Uani 1 1 d . U . . .
Pd1B Pd 0.24875(17) 0.22591(15) 0.47792(9) 0.0579(6) Uani 1 1 d . U . . .
Pd2B Pd 0.25068(18) 0.75274(15) 1.02240(8) 0.0580(6) Uani 1 1 d . U . . .
N1B N 0.2890(19) 0.4490(18) 0.4453(9) 0.070(5) Uani 1 1 d D U . . .
N2B N 0.2787(19) 0.4358(17) 0.5450(8) 0.071(6) Uani 1 1 d D U . . .
N3B N 0.2174(14) 0.5368(15) 0.9530(9) 0.056(4) Uani 1 1 d D U . . .
N4B N 0.213(2) 0.5212(19) 1.0544(10) 0.075(6) Uani 1 1 d D U . . .
N5B N 0.2248(16) 0.0530(17) 0.4613(11) 0.068(5) Uani 1 1 d D U . . .
N6B N 0.2762(16) 0.9187(16) 1.0443(10) 0.066(5) Uani 1 1 d D U . . .
C1B C 0.2765(16) 0.521(2) 0.3342(12) 0.080(6) Uani 1 1 d D U . . .
C2B C 0.2000(15) 0.570(2) 0.3204(12) 0.094(7) Uani 1 1 d D U . . .
C3B C 0.1991(19) 0.662(3) 0.2816(13) 0.115(9) Uani 1 1 d D U . . .
H3B H 0.1481 0.6960 0.2697 0.138 Uiso 1 1 calc R . . . .
C4B C 0.2716(19) 0.705(2) 0.2600(13) 0.105(8) Uani 1 1 d D U . . .
C5B C 0.3428(19) 0.650(3) 0.2704(15) 0.111(9) Uani 1 1 d D U . . .
H5B H 0.3911 0.6762 0.2515 0.133 Uiso 1 1 calc R . . . .
C6B C 0.3480(15) 0.556(3) 0.3082(16) 0.110(9) Uani 1 1 d D U . . .
C10B C 0.2880(16) 0.423(2) 0.3775(11) 0.072(5) Uani 1 1 d . U . . .
H10A H 0.2429 0.3701 0.3679 0.087 Uiso 1 1 calc R . . . .
H10B H 0.3405 0.3864 0.3681 0.087 Uiso 1 1 calc R . . . .
C11B C 0.2714(19) 0.3772(19) 0.4911(8) 0.058(4) Uani 1 1 d D U . . .
C12B C 0.319(2) 0.545(2) 0.4705(10) 0.088(8) Uani 1 1 d D U . . .
H12B H 0.3433 0.6034 0.4480 0.105 Uiso 1 1 calc R . . . .
C13B C 0.308(3) 0.542(2) 0.5336(11) 0.090(8) Uani 1 1 d D U . . .
H13B H 0.3171 0.5986 0.5636 0.108 Uiso 1 1 calc R . . . .
C14B C 0.264(2) 0.398(2) 0.6106(9) 0.054(6) Uani 1 1 d . U . . .
H14A H 0.3023 0.3373 0.6213 0.065 Uiso 1 1 calc R . . . .
H14B H 0.2073 0.3703 0.6122 0.065 Uiso 1 1 calc R . . . .
C15B C 0.277(2) 0.487(2) 0.6598(12) 0.062(6) Uani 1 1 d . U . . .
H15A H 0.2457 0.5530 0.6457 0.074 Uiso 1 1 calc R . . . .
H15B H 0.3357 0.5063 0.6637 0.074 Uiso 1 1 calc R . . . .
C16B C 0.248(2) 0.452(2) 0.7233(12) 0.058(6) Uani 1 1 d . U . . .
H16A H 0.2823 0.3898 0.7387 0.070 Uiso 1 1 calc R . . . .
H16B H 0.1905 0.4260 0.7182 0.070 Uiso 1 1 calc R . . . .
C17B C 0.2522(18) 0.542(2) 0.7733(11) 0.053(5) Uani 1 1 d . U . . .
H17A H 0.2105 0.5992 0.7624 0.064 Uiso 1 1 calc R . . . .
H17B H 0.3072 0.5773 0.7741 0.064 Uiso 1 1 calc R . . . .
C18B C 0.236(2) 0.495(2) 0.8389(13) 0.061(6) Uani 1 1 d . U . . .
H18A H 0.2799 0.4409 0.8502 0.073 Uiso 1 1 calc R . . . .
H18B H 0.1829 0.4556 0.8367 0.073 Uiso 1 1 calc R . . . .
C19B C 0.234(2) 0.584(3) 0.8928(13) 0.069(7) Uani 1 1 d . U . . .
H19A H 0.2881 0.6221 0.8960 0.083 Uiso 1 1 calc R . . . .
H19B H 0.1914 0.6390 0.8814 0.083 Uiso 1 1 calc R . . . .
C20B C 0.225(2) 0.592(2) 1.0082(9) 0.067(5) Uani 1 1 d D U . . .
C21B C 0.201(2) 0.4274(18) 0.9662(11) 0.079(7) Uani 1 1 d D U . . .
H21B H 0.1909 0.3704 0.9363 0.095 Uiso 1 1 calc R . . . .
C22B C 0.200(2) 0.419(2) 1.0288(11) 0.081(7) Uani 1 1 d D U . . .
H22B H 0.1930 0.3531 1.0519 0.097 Uiso 1 1 calc R . . . .
C23B C 0.219(2) 0.554(2) 1.1256(12) 0.088(7) Uani 1 1 d . U . . .
H23A H 0.2713 0.5936 1.1355 0.106 Uiso 1 1 calc R . . . .
H23B H 0.1725 0.6013 1.1361 0.106 Uiso 1 1 calc R . . . .
C24B C 0.2170(19) 0.448(2) 1.1625(11) 0.086(6) Uani 1 1 d D U . . .
C25B C 0.2937(18) 0.405(2) 1.1773(10) 0.095(7) Uani 1 1 d D U . . .
C26B C 0.3024(18) 0.314(2) 1.2164(8) 0.098(6) Uani 1 1 d D U . . .
H26B H 0.3558 0.2845 1.2245 0.118 Uiso 1 1 calc R . . . .
C27B C 0.2355(19) 0.266(2) 1.2439(10) 0.099(7) Uani 1 1 d D U . . .
C28B C 0.159(2) 0.307(3) 1.2266(16) 0.123(10) Uani 1 1 d D U . . .
H28B H 0.1114 0.2753 1.2434 0.148 Uiso 1 1 calc R . . . .
C29B C 0.1500(19) 0.395(2) 1.1857(15) 0.106(8) Uani 1 1 d D U . . .
C30B C 0.373(2) 0.446(3) 1.155(2) 0.153(17) Uani 1 1 d . U . . .
H30A H 0.4182 0.4005 1.1725 0.229 Uiso 1 1 calc R . . . .
H30B H 0.3725 0.4415 1.1082 0.229 Uiso 1 1 calc R . . . .
H30C H 0.3816 0.5218 1.1679 0.229 Uiso 1 1 calc R . . . .
C31B C 0.2457(19) 0.163(3) 1.2824(14) 0.125(11) Uani 1 1 d . U . . .
H31A H 0.3045 0.1469 1.2896 0.188 Uiso 1 1 calc R . . . .
H31B H 0.2203 0.1726 1.3233 0.188 Uiso 1 1 calc R . . . .
H31C H 0.2190 0.1018 1.2595 0.188 Uiso 1 1 calc R . . . .
C32B C 0.070(2) 0.429(3) 1.164(2) 0.141(12) Uani 1 1 d . U . . .
H32A H 0.0749 0.4914 1.1352 0.211 Uiso 1 1 calc R . . . .
H32B H 0.0426 0.3683 1.1409 0.211 Uiso 1 1 calc R . . . .
H32C H 0.0378 0.4497 1.1999 0.211 Uiso 1 1 calc R . . . .
C33B C 0.261(2) -0.003(2) 0.4154(14) 0.084(7) Uani 1 1 d D U . . .
H33B H 0.3039 0.0327 0.3938 0.101 Uiso 1 1 calc R . . . .
C34B C 0.2408(18) -0.1072(19) 0.3976(12) 0.077(6) Uani 1 1 d D U . . .
H34B H 0.2674 -0.1424 0.3640 0.093 Uiso 1 1 calc R . . . .
C35B C 0.1813(17) -0.159(2) 0.4297(11) 0.084(6) Uani 1 1 d D U . . .
H35B H 0.1687 -0.2337 0.4209 0.101 Uiso 1 1 calc R . . . .
C36B C 0.1420(19) -0.106(2) 0.4723(13) 0.081(7) Uani 1 1 d D U . . .
H36B H 0.0987 -0.1412 0.4933 0.097 Uiso 1 1 calc R . . . .
C37B C 0.162(2) 0.000(2) 0.4871(15) 0.082(8) Uani 1 1 d D U . . .
H37B H 0.1309 0.0369 0.5171 0.098 Uiso 1 1 calc R . . . .
C38B C 0.334(2) 0.974(2) 1.0136(15) 0.082(7) Uani 1 1 d D U . . .
H38B H 0.3628 0.9384 0.9816 0.098 Uiso 1 1 calc R . . . .
C39B C 0.350(2) 1.080(2) 1.0278(17) 0.103(9) Uani 1 1 d D U . . .
H39B H 0.3921 1.1187 1.0071 0.124 Uiso 1 1 calc R . . . .
C40B C 0.305(3) 1.130(3) 1.0726(19) 0.122(10) Uani 1 1 d D U . . .
H40B H 0.3155 1.2050 1.0825 0.146 Uiso 1 1 calc R . . . .
C41B C 0.247(2) 1.076(2) 1.1029(16) 0.098(8) Uani 1 1 d D U . . .
H41B H 0.2175 1.1104 1.1356 0.117 Uiso 1 1 calc R . . . .
C42B C 0.2299(17) 0.9699(19) 1.0852(10) 0.068(5) Uani 1 1 d D U . . .
H42B H 0.1846 0.9328 1.1025 0.081 Uiso 1 1 calc R . . . .
C7B C 0.1203(17) 0.521(3) 0.3477(18) 0.117(11) Uani 1 1 d D U . . .
H7BA H 0.1348 0.4565 0.3736 0.176 Uiso 1 1 calc R . . . .
H7BB H 0.0937 0.5755 0.3738 0.176 Uiso 1 1 calc R . . . .
H7BC H 0.0823 0.4988 0.3126 0.176 Uiso 1 1 calc R . . . .
C8B C 0.273(3) 0.804(3) 0.2131(14) 0.135(11) Uani 1 1 d D U . . .
H8BA H 0.2175 0.8369 0.2096 0.203 Uiso 1 1 calc R . . . .
H8BB H 0.3124 0.8585 0.2290 0.203 Uiso 1 1 calc R . . . .
H8BC H 0.2881 0.7782 0.1714 0.203 Uiso 1 1 calc R . . . .
C9B C 0.4342(18) 0.500(3) 0.320(2) 0.18(2) Uani 1 1 d D U . . .
H9BA H 0.4756 0.5398 0.2965 0.269 Uiso 1 1 calc R . . . .
H9BB H 0.4495 0.5011 0.3651 0.269 Uiso 1 1 calc R . . . .
H9BC H 0.4311 0.4242 0.3048 0.269 Uiso 1 1 calc R . . . .
O1A O 0.1560(15) 0.1965(19) 0.9224(7) 0.091(6) Uani 1 1 d D U . . .
O2A O 0.3289(15) 0.1268(19) 0.7093(8) 0.118(6) Uani 1 1 d D U . . .
O3A O 0.4193(11) 0.3587(17) 0.9016(7) 0.086(4) Uani 1 1 d D U . . .
O4A O 0.5187(19) 0.459(2) 0.6653(8) 0.113(8) Uani 1 1 d D U . . .
O5A O 0.4499(17) 0.774(2) 0.8278(7) 0.130(8) Uani 1 1 d D U . . .
O6A O 0.3534(14) 0.7718(16) 0.5805(6) 0.081(5) Uani 1 1 d D U . . .
O7A O 0.150(2) 0.877(3) 0.7758(12) 0.177(11) Uani 1 1 d D U . . .
O8A O 0.0584(15) 0.5832(17) 0.5920(7) 0.107(5) Uani 1 1 d D U . . .
O9A O -0.0176(17) 0.542(2) 0.8312(9) 0.105(6) Uani 1 1 d D U . . .
O10A O 0.047(2) 0.220(3) 0.6686(9) 0.152(10) Uani 1 1 d D U . . .
C1A C 0.1529(12) 0.164(2) 0.8088(8) 0.085(5) Uani 1 1 d D U . . .
C2A C 0.1917(12) 0.1818(17) 0.8654(7) 0.080(4) Uani 1 1 d D U . . .
C3A C 0.2771(12) 0.1864(14) 0.8678(7) 0.073(4) Uani 1 1 d D U . . .
H3A H 0.3050 0.2045 0.9069 0.088 Uiso 1 1 calc R . . . .
C4A C 0.3229(12) 0.166(2) 0.8160(8) 0.074(4) Uani 1 1 d D U . . .
C5A C 0.2805(11) 0.1440(15) 0.7582(6) 0.079(4) Uani 1 1 d D U . . .
C6A C 0.1937(13) 0.143(2) 0.7559(8) 0.086(5) Uani 1 1 d D U . . .
H6A H 0.1640 0.1281 0.7171 0.103 Uiso 1 1 calc R . . . .
C7A C 0.4129(12) 0.1876(16) 0.8148(10) 0.083(4) Uani 1 1 d D U . . .
H7AA H 0.4369 0.1357 0.7847 0.100 Uiso 1 1 calc R . . . .
H7AB H 0.4377 0.1712 0.8574 0.100 Uiso 1 1 calc R . . . .
C8A C 0.4387(16) 0.3029(16) 0.7966(8) 0.079(5) Uani 1 1 d D U . . .
C9A C 0.4448(11) 0.3829(14) 0.8444(6) 0.067(3) Uani 1 1 d D U . . .
C10A C 0.4745(12) 0.4863(15) 0.8291(7) 0.075(4) Uani 1 1 d D U . . .
H10C H 0.4738 0.5432 0.8597 0.090 Uiso 1 1 calc R . . . .
C11A C 0.505(2) 0.5073(18) 0.7703(9) 0.093(7) Uani 1 1 d D U . . .
C12A C 0.4931(12) 0.4308(15) 0.7224(7) 0.074(4) Uani 1 1 d D U . . .
C13A C 0.4644(13) 0.3266(15) 0.7382(7) 0.077(4) Uani 1 1 d D U . . .
H13A H 0.4630 0.2709 0.7069 0.093 Uiso 1 1 calc R . . . .
C14A C 0.5262(15) 0.6231(17) 0.7526(11) 0.106(5) Uani 1 1 d D U . . .
H14C H 0.5701 0.6179 0.7216 0.127 Uiso 1 1 calc R . . . .
H14D H 0.5516 0.6573 0.7912 0.127 Uiso 1 1 calc R . . . .
C15A C 0.4628(18) 0.706(2) 0.7251(8) 0.091(6) Uani 1 1 d D U . . .
C16A C 0.4141(16) 0.760(2) 0.7697(7) 0.108(5) Uani 1 1 d D U . . .
C17A C 0.3429(16) 0.8190(18) 0.7485(8) 0.095(5) Uani 1 1 d D U . . .
H17C H 0.3086 0.8526 0.7782 0.114 Uiso 1 1 calc R . . . .
C18A C 0.3243(15) 0.827(2) 0.6852(8) 0.095(5) Uani 1 1 d D U . . .
C19A C 0.3680(14) 0.7689(15) 0.6435(7) 0.089(4) Uani 1 1 d D U . . .
C20A C 0.4384(14) 0.7071(16) 0.6635(8) 0.093(5) Uani 1 1 d D U . . .
H20A H 0.4682 0.6670 0.6335 0.111 Uiso 1 1 calc R . . . .
C21A C 0.2386(14) 0.8727(19) 0.6631(9) 0.108(5) Uani 1 1 d D U . . .
H21A H 0.2294 0.9429 0.6851 0.130 Uiso 1 1 calc R . . . .
H21C H 0.2390 0.8883 0.6171 0.130 Uiso 1 1 calc R . . . .
C22A C 0.1678(15) 0.7978(19) 0.6749(10) 0.094(5) Uani 1 1 d D U . . .
C23A C 0.122(2) 0.815(2) 0.7259(12) 0.135(8) Uani 1 1 d D U . . .
C24A C 0.0599(15) 0.7377(17) 0.7354(10) 0.100(5) Uani 1 1 d D U . . .
H24A H 0.0319 0.7384 0.7739 0.119 Uiso 1 1 calc R . . . .
C25A C 0.0395(15) 0.6643(17) 0.6915(9) 0.087(5) Uani 1 1 d D U . . .
C26A C 0.0798(15) 0.6578(18) 0.6348(9) 0.102(5) Uani 1 1 d D U . . .
C27A C 0.1476(15) 0.7270(17) 0.6253(9) 0.097(5) Uani 1 1 d D U . . .
H27A H 0.1774 0.7252 0.5876 0.116 Uiso 1 1 calc R . . . .
C28A C -0.0336(16) 0.5845(19) 0.6991(10) 0.104(5) Uani 1 1 d D U . . .
H28A H -0.0749 0.6193 0.7258 0.125 Uiso 1 1 calc R . . . .
H28C H -0.0604 0.5700 0.6569 0.125 Uiso 1 1 calc R . . . .
C29A C -0.006(2) 0.4753(18) 0.7294(9) 0.087(6) Uani 1 1 d D U . . .
C30A C -0.0068(13) 0.4595(17) 0.7922(8) 0.085(4) Uani 1 1 d D U . . .
C31A C 0.0112(14) 0.3579(17) 0.8167(8) 0.086(5) Uani 1 1 d D U . . .
H31D H 0.0091 0.3438 0.8608 0.103 Uiso 1 1 calc R . . . .
C32A C 0.0326(18) 0.276(2) 0.7743(9) 0.083(5) Uani 1 1 d D U . . .
C33A C 0.0164(16) 0.2863(16) 0.7126(8) 0.091(5) Uani 1 1 d D U . . .
C34A C -0.0032(14) 0.3897(17) 0.6863(9) 0.088(5) Uani 1 1 d D U . . .
H34A H -0.0138 0.4001 0.6421 0.105 Uiso 1 1 calc R . . . .
C35A C 0.0586(14) 0.166(2) 0.8059(12) 0.105(5) Uani 1 1 d D U . . .
H35A H 0.0373 0.1608 0.8490 0.126 Uiso 1 1 calc R . . . .
H35C H 0.0365 0.1035 0.7805 0.126 Uiso 1 1 calc R . . . .
C36A C 0.120(2) 0.121(3) 0.9572(12) 0.101(10) Uani 1 1 d D U . . .
H36A H 0.1619 0.0720 0.9761 0.152 Uiso 1 1 calc GR . . . .
H36C H 0.0812 0.0785 0.9302 0.152 Uiso 1 1 calc GR . . . .
H36D H 0.0902 0.1567 0.9908 0.152 Uiso 1 1 calc GR . . . .
C37A C 0.339(2) 0.1060(17) 0.6518(9) 0.23(2) Uani 1 1 d D U . . .
H37A H 0.3975 0.1038 0.6439 0.351 Uiso 1 1 calc R . . . .
H37C H 0.3136 0.0350 0.6412 0.351 Uiso 1 1 calc R . . . .
H37D H 0.3120 0.1631 0.6255 0.351 Uiso 1 1 calc R . . . .
C38A C 0.4254(17) 0.412(3) 0.9574(11) 0.104(10) Uani 1 1 d D U . . .
H38A H 0.4427 0.4872 0.9504 0.156 Uiso 1 1 calc GR . . . .
H38C H 0.4663 0.3748 0.9855 0.156 Uiso 1 1 calc GR . . . .
H38D H 0.3718 0.4111 0.9770 0.156 Uiso 1 1 calc GR . . . .
C39A C 0.513(2) 0.404(3) 0.6118(11) 0.100(10) Uani 1 1 d D U . . .
H39A H 0.5380 0.4464 0.5782 0.150 Uiso 1 1 calc R . . . .
H39C H 0.5429 0.3340 0.6170 0.150 Uiso 1 1 calc R . . . .
H39D H 0.4553 0.3891 0.6002 0.150 Uiso 1 1 calc R . . . .
C40A C 0.411(3) 0.840(3) 0.8690(14) 0.170(15) Uani 1 1 d D U . . .
H40A H 0.4436 0.8433 0.9091 0.255 Uiso 1 1 calc R . . . .
H40C H 0.4053 0.9134 0.8511 0.255 Uiso 1 1 calc R . . . .
H40D H 0.3565 0.8098 0.8766 0.255 Uiso 1 1 calc R . . . .
C41A C 0.382(3) 0.860(3) 0.5501(14) 0.122(14) Uani 1 1 d D U . . .
H41A H 0.3684 0.8536 0.5046 0.182 Uiso 1 1 calc R . . . .
H41C H 0.3573 0.9263 0.5667 0.182 Uiso 1 1 calc R . . . .
H41D H 0.4423 0.8637 0.5568 0.182 Uiso 1 1 calc R . . . .
C42A C 0.172(3) 0.857(6) 0.8357(15) 0.30(3) Uani 1 1 d D U . . .
H42A H 0.1881 0.9250 0.8569 0.449 Uiso 1 1 calc R . . . .
H42C H 0.1252 0.8242 0.8571 0.449 Uiso 1 1 calc R . . . .
H42D H 0.2182 0.8054 0.8375 0.449 Uiso 1 1 calc R . . . .
C43A C 0.091(3) 0.559(4) 0.5370(13) 0.124(12) Uani 1 1 d D U . . .
H43A H 0.0598 0.4984 0.5168 0.186 Uiso 1 1 calc R . . . .
H43B H 0.0884 0.6229 0.5092 0.186 Uiso 1 1 calc R . . . .
H43C H 0.1485 0.5364 0.5445 0.186 Uiso 1 1 calc R . . . .
C44A C 0.001(2) 0.570(4) 0.8902(12) 0.108(11) Uani 1 1 d D U . . .
H44A H -0.0213 0.6429 0.8984 0.162 Uiso 1 1 calc R . . . .
H44B H -0.0233 0.5169 0.9188 0.162 Uiso 1 1 calc R . . . .
H44C H 0.0608 0.5708 0.8973 0.162 Uiso 1 1 calc R . . . .
C45A C 0.042(2) 0.209(3) 0.6081(9) 0.141(12) Uani 1 1 d D U . . .
H45A H 0.0757 0.1476 0.5953 0.212 Uiso 1 1 calc R . . . .
H45B H -0.0158 0.1961 0.5945 0.212 Uiso 1 1 calc R . . . .
H45C H 0.0611 0.2766 0.5883 0.212 Uiso 1 1 calc R . . . .


_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
I1B Pd1B 2.604(4) . ?
I2B Pd1B 2.592(4) . ?
I3B Pd2B 2.589(4) . ?
I4B Pd2B 2.592(4) . ?
Pd1B N5B 2.18(2) . ?
Pd1B C11B 1.90(2) . ?
Pd2B N6B 2.12(2) . ?
Pd2B C20B 2.02(2) . ?
N1B C10B 1.47(3) . ?
N1B C11B 1.347(15) . ?
N1B C12B 1.372(18) . ?
N2B C11B 1.347(15) . ?
N2B C13B 1.401(17) . ?
N2B C14B 1.49(2) . ?
N3B C19B 1.43(3) . ?
N3B C20B 1.350(15) . ?
N3B C21B 1.396(17) . ?
N4B C20B 1.329(17) . ?
N4B C22B 1.376(17) . ?
N4B C23B 1.55(3) . ?
N5B C33B 1.344(19) . ?
N5B C37B 1.340(19) . ?
N6B C38B 1.340(19) . ?
N6B C42B 1.327(18) . ?
C1B C2B 1.40(2) . ?
C1B C6B 1.38(2) . ?
C1B C10B 1.51(3) . ?
C2B C3B 1.39(2) . ?
C2B C7B 1.56(3) . ?
C3B H3B 0.9500 . ?
C3B C4B 1.39(2) . ?
C4B C5B 1.35(2) . ?
C4B C8B 1.56(3) . ?
C5B H5B 0.9500 . ?
C5B C6B 1.40(2) . ?
C6B C9B 1.57(3) . ?
C10B H10A 0.9900 . ?
C10B H10B 0.9900 . ?
C12B H12B 0.9500 . ?
C12B C13B 1.354(19) . ?
C13B H13B 0.9500 . ?
C14B H14A 0.9900 . ?
C14B H14B 0.9900 . ?
C14B C15B 1.51(3) . ?
C15B H15A 0.9900 . ?
C15B H15B 0.9900 . ?
C15B C16B 1.50(3) . ?
C16B H16A 0.9900 . ?
C16B H16B 0.9900 . ?
C16B C17B 1.528(17) . ?
C17B H17A 0.9900 . ?
C17B H17B 0.9900 . ?
C17B C18B 1.53(4) . ?
C18B H18A 0.9900 . ?
C18B H18B 0.9900 . ?
C18B C19B 1.58(4) . ?
C19B H19A 0.9900 . ?
C19B H19B 0.9900 . ?
C21B H21B 0.9500 . ?
C21B C22B 1.326(19) . ?
C22B H22B 0.9500 . ?
C23B H23A 0.9900 . ?
C23B H23B 0.9900 . ?
C23B C24B 1.51(4) . ?
C24B C25B 1.37(2) . ?
C24B C29B 1.38(2) . ?
C25B C26B 1.39(2) . ?
C25B C30B 1.48(4) . ?
C26B H26B 0.9500 . ?
C26B C27B 1.39(2) . ?
C27B C28B 1.38(2) . ?
C27B C31B 1.50(4) . ?
C28B H28B 0.9500 . ?
C28B C29B 1.38(2) . ?
C29B C32B 1.42(4) . ?
C30B H30A 0.9800 . ?
C30B H30B 0.9800 . ?
C30B H30C 0.9800 . ?
C31B H31A 0.9800 . ?
C31B H31B 0.9800 . ?
C31B H31C 0.9800 . ?
C32B H32A 0.9800 . ?
C32B H32B 0.9800 . ?
C32B H32C 0.9800 . ?
C33B H33B 0.9500 . ?
C33B C34B 1.37(2) . ?
C34B H34B 0.9500 . ?
C34B C35B 1.36(2) . ?
C35B H35B 0.9500 . ?
C35B C36B 1.299(19) . ?
C36B H36B 0.9500 . ?
C36B C37B 1.37(2) . ?
C37B H37B 0.9500 . ?
C38B H38B 0.9500 . ?
C38B C39B 1.36(2) . ?
C39B H39B 0.9500 . ?
C39B C40B 1.37(2) . ?
C40B H40B 0.9500 . ?
C40B C41B 1.34(2) . ?
C41B H41B 0.9500 . ?
C41B C42B 1.38(2) . ?
C42B H42B 0.9500 . ?
C7B H7BA 0.9800 . ?
C7B H7BB 0.9800 . ?
C7B H7BC 0.9800 . ?
C8B H8BA 0.9800 . ?
C8B H8BB 0.9800 . ?
C8B H8BC 0.9800 . ?
C9B H9BA 0.9800 . ?
C9B H9BB 0.9800 . ?
C9B H9BC 0.9800 . ?
O1A C2A 1.369(15) . ?
O1A C36A 1.332(17) . ?
O2A C5A 1.341(16) . ?
O2A C37A 1.258(16) . ?
O3A C9A 1.328(15) . ?
O3A C38A 1.343(17) . ?
O4A C12A 1.337(16) . ?
O4A C39A 1.316(16) . ?
O5A C16A 1.347(17) . ?
O5A C40A 1.357(18) . ?
O6A C19A 1.341(15) . ?
O6A C41A 1.348(17) . ?
O7A C23A 1.356(18) . ?
O7A C42A 1.32(2) . ?
O8A C26A 1.320(17) . ?
O8A C43A 1.332(17) . ?
O9A C30A 1.320(17) . ?
O9A C44A 1.314(17) . ?
O10A C33A 1.349(17) . ?
O10A C45A 1.283(17) . ?
C1A C2A 1.345(19) . ?
C1A C6A 1.349(19) . ?
C1A C35A 1.53(2) . ?
C2A C3A 1.39(2) . ?
C3A H3A 0.9500 . ?
C3A C4A 1.373(17) . ?
C4A C5A 1.401(19) . ?
C4A C7A 1.49(2) . ?
C5A C6A 1.41(2) . ?
C6A H6A 0.9500 . ?
C7A H7AA 0.9900 . ?
C7A H7AB 0.9900 . ?
C7A C8A 1.52(2) . ?
C8A C9A 1.406(18) . ?
C8A C13A 1.350(18) . ?
C9A C10A 1.396(19) . ?
C10A H10C 0.9500 . ?
C10A C11A 1.380(19) . ?
C11A C12A 1.386(19) . ?
C11A C14A 1.51(2) . ?
C12A C13A 1.401(19) . ?
C13A H13A 0.9500 . ?
C14A H14C 0.9900 . ?
C14A H14D 0.9900 . ?
C14A C15A 1.54(2) . ?
C15A C16A 1.42(2) . ?
C15A C20A 1.34(2) . ?
C16A C17A 1.42(2) . ?
C17A H17C 0.9500 . ?
C17A C18A 1.363(19) . ?
C18A C19A 1.36(2) . ?
C18A C21A 1.55(2) . ?
C19A C20A 1.42(2) . ?
C20A H20A 0.9500 . ?
C21A H21A 0.9900 . ?
C21A H21C 0.9900 . ?
C21A C22A 1.50(2) . ?
C22A C23A 1.35(2) . ?
C22A C27A 1.39(2) . ?
C23A C24A 1.41(2) . ?
C24A H24A 0.9500 . ?
C24A C25A 1.32(2) . ?
C25A C26A 1.39(2) . ?
C25A C28A 1.55(2) . ?
C26A C27A 1.41(2) . ?
C27A H27A 0.9500 . ?
C28A H28A 0.9900 . ?
C28A H28C 0.9900 . ?
C28A C29A 1.54(2) . ?
C29A C30A 1.339(19) . ?
C29A C34A 1.39(2) . ?
C30A C31A 1.37(2) . ?
C31A H31D 0.9500 . ?
C31A C32A 1.40(2) . ?
C32A C33A 1.325(19) . ?
C32A C35A 1.55(2) . ?
C33A C34A 1.41(2) . ?
C34A H34A 0.9500 . ?
C35A H35A 0.9900 . ?
C35A H35C 0.9900 . ?
C36A H36A 0.9800 . ?
C36A H36C 0.9800 . ?
C36A H36D 0.9800 . ?
C37A H37A 0.9800 . ?
C37A H37C 0.9800 . ?
C37A H37D 0.9800 . ?
C38A H38A 0.9800 . ?
C38A H38C 0.9800 . ?
C38A H38D 0.9800 . ?
C39A H39A 0.9800 . ?
C39A H39C 0.9800 . ?
C39A H39D 0.9800 . ?
C40A H40A 0.9800 . ?
C40A H40C 0.9800 . ?
C40A H40D 0.9800 . ?
C41A H41A 0.9800 . ?
C41A H41C 0.9800 . ?
C41A H41D 0.9800 . ?
C42A H42A 0.9800 . ?
C42A H42C 0.9800 . ?
C42A H42D 0.9800 . ?
C43A H43A 0.9800 . ?
C43A H43B 0.9800 . ?
C43A H43C 0.9800 . ?
C44A H44A 0.9800 . ?
C44A H44B 0.9800 . ?
C44A H44C 0.9800 . ?
C45A H45A 0.9800 . ?
C45A H45B 0.9800 . ?
C45A H45C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
I2B Pd1B I1B 174.06(13) . . ?
N5B Pd1B I1B 91.9(7) . . ?
N5B Pd1B I2B 92.3(7) . . ?
C11B Pd1B I1B 87.4(9) . . ?
C11B Pd1B I2B 88.3(9) . . ?
C11B Pd1B N5B 178.8(10) . . ?
I3B Pd2B I4B 174.03(13) . . ?
N6B Pd2B I3B 90.7(7) . . ?
N6B Pd2B I4B 93.5(7) . . ?
C20B Pd2B I3B 88.9(10) . . ?
C20B Pd2B I4B 86.5(10) . . ?
C20B Pd2B N6B 175.9(8) . . ?
C11B N1B C10B 124(2) . . ?
C11B N1B C12B 111(2) . . ?
C12B N1B C10B 124(2) . . ?
C11B N2B C13B 111.3(18) . . ?
C11B N2B C14B 127.8(19) . . ?
C13B N2B C14B 120.8(18) . . ?
C20B N3B C19B 123(2) . . ?
C20B N3B C21B 109(2) . . ?
C21B N3B C19B 128(2) . . ?
C20B N4B C22B 109(2) . . ?
C20B N4B C23B 123(2) . . ?
C22B N4B C23B 128(2) . . ?
C33B N5B Pd1B 121.9(16) . . ?
C37B N5B Pd1B 122.8(16) . . ?
C37B N5B C33B 114.2(19) . . ?
C38B N6B Pd2B 120.8(15) . . ?
C42B N6B Pd2B 118.9(16) . . ?
C42B N6B C38B 120.1(19) . . ?
C2B C1B C10B 124(2) . . ?
C6B C1B C2B 122.4(19) . . ?
C6B C1B C10B 114(2) . . ?
C1B C2B C7B 120(2) . . ?
C3B C2B C1B 117(2) . . ?
C3B C2B C7B 123(2) . . ?
C2B C3B H3B 119.6 . . ?
C4B C3B C2B 121(2) . . ?
C4B C3B H3B 119.5 . . ?
C3B C4B C8B 122(3) . . ?
C5B C4B C3B 119(2) . . ?
C5B C4B C8B 117(3) . . ?
C4B C5B H5B 118.9 . . ?
C4B C5B C6B 122(2) . . ?
C6B C5B H5B 118.9 . . ?
C1B C6B C5B 117(2) . . ?
C1B C6B C9B 124(2) . . ?
C5B C6B C9B 119(2) . . ?
N1B C10B C1B 114(2) . . ?
N1B C10B H10A 108.7 . . ?
N1B C10B H10B 108.7 . . ?
C1B C10B H10A 108.7 . . ?
C1B C10B H10B 108.7 . . ?
H10A C10B H10B 107.6 . . ?
N1B C11B Pd1B 125.0(15) . . ?
N2B C11B Pd1B 130.6(15) . . ?
N2B C11B N1B 104.3(19) . . ?
N1B C12B H12B 126.5 . . ?
C13B C12B N1B 107(2) . . ?
C13B C12B H12B 126.5 . . ?
N2B C13B H13B 127.4 . . ?
C12B C13B N2B 105(2) . . ?
C12B C13B H13B 127.4 . . ?
N2B C14B H14A 108.8 . . ?
N2B C14B H14B 108.8 . . ?
N2B C14B C15B 114(2) . . ?
H14A C14B H14B 107.7 . . ?
C15B C14B H14A 108.8 . . ?
C15B C14B H14B 108.8 . . ?
C14B C15B H15A 109.2 . . ?
C14B C15B H15B 109.2 . . ?
C14B C15B C16B 112(2) . . ?
H15A C15B H15B 107.9 . . ?
C16B C15B H15A 109.2 . . ?
C16B C15B H15B 109.2 . . ?
C15B C16B H16A 108.7 . . ?
C15B C16B H16B 108.7 . . ?
C15B C16B C17B 114.1(18) . . ?
H16A C16B H16B 107.6 . . ?
C17B C16B H16A 108.7 . . ?
C17B C16B H16B 108.7 . . ?
C16B C17B H17A 109.6 . . ?
C16B C17B H17B 109.6 . . ?
C16B C17B C18B 110.3(17) . . ?
H17A C17B H17B 108.1 . . ?
C18B C17B H17A 109.6 . . ?
C18B C17B H17B 109.6 . . ?
C17B C18B H18A 108.9 . . ?
C17B C18B H18B 108.9 . . ?
C17B C18B C19B 113(2) . . ?
H18A C18B H18B 107.7 . . ?
C19B C18B H18A 108.9 . . ?
C19B C18B H18B 108.9 . . ?
N3B C19B C18B 112(2) . . ?
N3B C19B H19A 109.2 . . ?
N3B C19B H19B 109.2 . . ?
C18B C19B H19A 109.2 . . ?
C18B C19B H19B 109.2 . . ?
H19A C19B H19B 107.9 . . ?
N3B C20B Pd2B 128.8(17) . . ?
N4B C20B Pd2B 124.1(15) . . ?
N4B C20B N3B 107(2) . . ?
N3B C21B H21B 126.7 . . ?
C22B C21B N3B 107(2) . . ?
C22B C21B H21B 126.7 . . ?
N4B C22B H22B 125.9 . . ?
C21B C22B N4B 108(2) . . ?
C21B C22B H22B 125.9 . . ?
N4B C23B H23A 110.5 . . ?
N4B C23B H23B 110.5 . . ?
H23A C23B H23B 108.7 . . ?
C24B C23B N4B 106(2) . . ?
C24B C23B H23A 110.5 . . ?
C24B C23B H23B 110.5 . . ?
C25B C24B C23B 114(2) . . ?
C25B C24B C29B 118(2) . . ?
C29B C24B C23B 129(3) . . ?
C24B C25B C26B 120(2) . . ?
C24B C25B C30B 127(2) . . ?
C26B C25B C30B 113(2) . . ?
C25B C26B H26B 119.0 . . ?
C25B C26B C27B 122(2) . . ?
C27B C26B H26B 119.0 . . ?
C26B C27B C31B 121(2) . . ?
C28B C27B C26B 116(2) . . ?
C28B C27B C31B 122(2) . . ?
C27B C28B H28B 119.2 . . ?
C29B C28B C27B 122(2) . . ?
C29B C28B H28B 119.2 . . ?
C24B C29B C32B 118(2) . . ?
C28B C29B C24B 122(2) . . ?
C28B C29B C32B 120(3) . . ?
C25B C30B H30A 109.5 . . ?
C25B C30B H30B 109.5 . . ?
C25B C30B H30C 109.5 . . ?
H30A C30B H30B 109.5 . . ?
H30A C30B H30C 109.5 . . ?
H30B C30B H30C 109.5 . . ?
C27B C31B H31A 109.5 . . ?
C27B C31B H31B 109.5 . . ?
C27B C31B H31C 109.5 . . ?
H31A C31B H31B 109.5 . . ?
H31A C31B H31C 109.5 . . ?
H31B C31B H31C 109.5 . . ?
C29B C32B H32A 109.5 . . ?
C29B C32B H32B 109.5 . . ?
C29B C32B H32C 109.5 . . ?
H32A C32B H32B 109.5 . . ?
H32A C32B H32C 109.5 . . ?
H32B C32B H32C 109.5 . . ?
N5B C33B H33B 117.9 . . ?
N5B C33B C34B 124(2) . . ?
C34B C33B H33B 117.9 . . ?
C33B C34B H34B 121.0 . . ?
C35B C34B C33B 118.0(19) . . ?
C35B C34B H34B 121.0 . . ?
C34B C35B H35B 120.3 . . ?
C36B C35B C34B 119(2) . . ?
C36B C35B H35B 120.3 . . ?
C35B C36B H36B 119.7 . . ?
C35B C36B C37B 121(2) . . ?
C37B C36B H36B 119.7 . . ?
N5B C37B C36B 123(2) . . ?
N5B C37B H37B 118.4 . . ?
C36B C37B H37B 118.4 . . ?
N6B C38B H38B 119.6 . . ?
N6B C38B C39B 121(2) . . ?
C39B C38B H38B 119.6 . . ?
C38B C39B H39B 120.9 . . ?
C38B C39B C40B 118(2) . . ?
C40B C39B H39B 120.9 . . ?
C39B C40B H40B 119.3 . . ?
C41B C40B C39B 121(2) . . ?
C41B C40B H40B 119.3 . . ?
C40B C41B H41B 120.9 . . ?
C40B C41B C42B 118(2) . . ?
C42B C41B H41B 120.9 . . ?
N6B C42B C41B 121(2) . . ?
N6B C42B H42B 119.6 . . ?
C41B C42B H42B 119.6 . . ?
C2B C7B H7BA 109.5 . . ?
C2B C7B H7BB 109.5 . . ?
C2B C7B H7BC 109.5 . . ?
H7BA C7B H7BB 109.5 . . ?
H7BA C7B H7BC 109.5 . . ?
H7BB C7B H7BC 109.5 . . ?
C4B C8B H8BA 109.5 . . ?
C4B C8B H8BB 109.5 . . ?
C4B C8B H8BC 109.5 . . ?
H8BA C8B H8BB 109.5 . . ?
H8BA C8B H8BC 109.5 . . ?
H8BB C8B H8BC 109.5 . . ?
C6B C9B H9BA 109.5 . . ?
C6B C9B H9BB 109.5 . . ?
C6B C9B H9BC 109.5 . . ?
H9BA C9B H9BB 109.5 . . ?
H9BA C9B H9BC 109.5 . . ?
H9BB C9B H9BC 109.5 . . ?
C36A O1A C2A 127(2) . . ?
C37A O2A C5A 151(3) . . ?
C9A O3A C38A 133(2) . . ?
C39A O4A C12A 129(2) . . ?
C16A O5A C40A 118(2) . . ?
C19A O6A C41A 116(2) . . ?
C42A O7A C23A 135(4) . . ?
C26A O8A C43A 131(3) . . ?
C44A O9A C30A 139(3) . . ?
C45A O10A C33A 137(3) . . ?
C2A C1A C6A 122.7(18) . . ?
C2A C1A C35A 117.7(18) . . ?
C6A C1A C35A 119.7(18) . . ?
O1A C2A C3A 115.0(17) . . ?
C1A C2A O1A 127.0(19) . . ?
C1A C2A C3A 118.0(14) . . ?
C2A C3A H3A 118.7 . . ?
C4A C3A C2A 122.6(15) . . ?
C4A C3A H3A 118.7 . . ?
C3A C4A C5A 117.8(16) . . ?
C3A C4A C7A 123.2(16) . . ?
C5A C4A C7A 117.8(15) . . ?
O2A C5A C4A 114.7(17) . . ?
O2A C5A C6A 126.2(17) . . ?
C4A C5A C6A 119.1(14) . . ?
C1A C6A C5A 119.7(17) . . ?
C1A C6A H6A 120.2 . . ?
C5A C6A H6A 120.2 . . ?
C4A C7A H7AA 108.1 . . ?
C4A C7A H7AB 108.1 . . ?
C4A C7A C8A 116.8(19) . . ?
H7AA C7A H7AB 107.3 . . ?
C8A C7A H7AA 108.1 . . ?
C8A C7A H7AB 108.1 . . ?
C9A C8A C7A 118.3(15) . . ?
C13A C8A C7A 121.9(16) . . ?
C13A C8A C9A 119.4(16) . . ?
O3A C9A C8A 118.9(16) . . ?
O3A C9A C10A 122.5(15) . . ?
C10A C9A C8A 118.6(13) . . ?
C9A C10A H10C 119.4 . . ?
C11A C10A C9A 121.2(15) . . ?
C11A C10A H10C 119.4 . . ?
C10A C11A C12A 119.1(18) . . ?
C10A C11A C14A 119.6(18) . . ?
C12A C11A C14A 118.6(18) . . ?
O4A C12A C11A 116.6(17) . . ?
O4A C12A C13A 124.5(16) . . ?
C11A C12A C13A 118.5(14) . . ?
C8A C13A C12A 122.1(15) . . ?
C8A C13A H13A 118.9 . . ?
C12A C13A H13A 118.9 . . ?
C11A C14A H14C 106.4 . . ?
C11A C14A H14D 106.4 . . ?
C11A C14A C15A 124(2) . . ?
H14C C14A H14D 106.5 . . ?
C15A C14A H14C 106.4 . . ?
C15A C14A H14D 106.4 . . ?
C16A C15A C14A 116.0(18) . . ?
C20A C15A C14A 123(2) . . ?
C20A C15A C16A 119(2) . . ?
O5A C16A C15A 116(2) . . ?
O5A C16A C17A 122.2(19) . . ?
C15A C16A C17A 119.9(16) . . ?
C16A C17A H17C 120.3 . . ?
C18A C17A C16A 119.4(18) . . ?
C18A C17A H17C 120.3 . . ?
C17A C18A C21A 118.7(18) . . ?
C19A C18A C17A 119.8(18) . . ?
C19A C18A C21A 118.7(18) . . ?
O6A C19A C18A 124(2) . . ?
O6A C19A C20A 114.6(18) . . ?
C18A C19A C20A 121.5(15) . . ?
C15A C20A C19A 119.8(18) . . ?
C15A C20A H20A 120.1 . . ?
C19A C20A H20A 120.1 . . ?
C18A C21A H21A 108.6 . . ?
C18A C21A H21C 108.6 . . ?
H21A C21A H21C 107.6 . . ?
C22A C21A C18A 114.6(19) . . ?
C22A C21A H21A 108.6 . . ?
C22A C21A H21C 108.6 . . ?
C23A C22A C21A 119(2) . . ?
C23A C22A C27A 125(2) . . ?
C27A C22A C21A 114.4(18) . . ?
O7A C23A C24A 119(2) . . ?
C22A C23A O7A 122(3) . . ?
C22A C23A C24A 115.6(19) . . ?
C23A C24A H24A 119.4 . . ?
C25A C24A C23A 121.2(19) . . ?
C25A C24A H24A 119.4 . . ?
C24A C25A C26A 121.9(19) . . ?
C24A C25A C28A 121.7(19) . . ?
C26A C25A C28A 116.4(19) . . ?
O8A C26A C25A 121(2) . . ?
O8A C26A C27A 120.0(19) . . ?
C25A C26A C27A 119.2(17) . . ?
C22A C27A C26A 115.3(17) . . ?
C22A C27A H27A 122.3 . . ?
C26A C27A H27A 122.3 . . ?
C25A C28A H28A 109.2 . . ?
C25A C28A H28C 109.2 . . ?
H28A C28A H28C 107.9 . . ?
C29A C28A C25A 112(2) . . ?
C29A C28A H28A 109.2 . . ?
C29A C28A H28C 109.2 . . ?
C30A C29A C28A 121.4(19) . . ?
C30A C29A C34A 122.9(18) . . ?
C34A C29A C28A 113.3(18) . . ?
O9A C30A C29A 121(2) . . ?
O9A C30A C31A 119.3(18) . . ?
C29A C30A C31A 119.5(17) . . ?
C30A C31A H31D 121.2 . . ?
C30A C31A C32A 117.6(16) . . ?
C32A C31A H31D 121.2 . . ?
C31A C32A C35A 114.7(18) . . ?
C33A C32A C31A 121.1(18) . . ?
C33A C32A C35A 123(2) . . ?
O10A C33A C34A 111(2) . . ?
C32A C33A O10A 124(2) . . ?
C32A C33A C34A 120.3(17) . . ?
C29A C34A C33A 115.4(16) . . ?
C29A C34A H34A 122.3 . . ?
C33A C34A H34A 122.3 . . ?
C1A C35A C32A 106.4(19) . . ?
C1A C35A H35A 110.4 . . ?
C1A C35A H35C 110.4 . . ?
C32A C35A H35A 110.4 . . ?
C32A C35A H35C 110.4 . . ?
H35A C35A H35C 108.6 . . ?
O1A C36A H36A 109.5 . . ?
O1A C36A H36C 109.5 . . ?
O1A C36A H36D 109.5 . . ?
H36A C36A H36C 109.5 . . ?
H36A C36A H36D 109.5 . . ?
H36C C36A H36D 109.5 . . ?
O2A C37A H37A 109.5 . . ?
O2A C37A H37C 109.5 . . ?
O2A C37A H37D 109.5 . . ?
H37A C37A H37C 109.5 . . ?
H37A C37A H37D 109.5 . . ?
H37C C37A H37D 109.5 . . ?
O3A C38A H38A 109.5 . . ?
O3A C38A H38C 109.5 . . ?
O3A C38A H38D 109.5 . . ?
H38A C38A H38C 109.5 . . ?
H38A C38A H38D 109.5 . . ?
H38C C38A H38D 109.5 . . ?
O4A C39A H39A 109.5 . . ?
O4A C39A H39C 109.5 . . ?
O4A C39A H39D 109.5 . . ?
H39A C39A H39C 109.5 . . ?
H39A C39A H39D 109.5 . . ?
H39C C39A H39D 109.5 . . ?
O5A C40A H40A 109.5 . . ?
O5A C40A H40C 109.5 . . ?
O5A C40A H40D 109.5 . . ?
H40A C40A H40C 109.5 . . ?
H40A C40A H40D 109.5 . . ?
H40C C40A H40D 109.5 . . ?
O6A C41A H41A 109.5 . . ?
O6A C41A H41C 109.5 . . ?
O6A C41A H41D 109.5 . . ?
H41A C41A H41C 109.5 . . ?
H41A C41A H41D 109.5 . . ?
H41C C41A H41D 109.5 . . ?
O7A C42A H42A 109.5 . . ?
O7A C42A H42C 109.5 . . ?
O7A C42A H42D 109.5 . . ?
H42A C42A H42C 109.5 . . ?
H42A C42A H42D 109.5 . . ?
H42C C42A H42D 109.5 . . ?
O8A C43A H43A 109.5 . . ?
O8A C43A H43B 109.5 . . ?
O8A C43A H43C 109.5 . . ?
H43A C43A H43B 109.5 . . ?
H43A C43A H43C 109.5 . . ?
H43B C43A H43C 109.5 . . ?
O9A C44A H44A 109.5 . . ?
O9A C44A H44B 109.5 . . ?
O9A C44A H44C 109.5 . . ?
H44A C44A H44B 109.5 . . ?
H44A C44A H44C 109.5 . . ?
H44B C44A H44C 109.5 . . ?
O10A C45A H45A 109.5 . . ?
O10A C45A H45B 109.5 . . ?
O10A C45A H45C 109.5 . . ?
H45A C45A H45B 109.5 . . ?
H45A C45A H45C 109.5 . . ?
H45B C45A H45C 109.5 . . ?

_olex2_exptl_crystal_mounting_method 'in fomblin film on a micromount'
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.997
_oxdiff_exptl_absorpt_empirical_full_min 0.253
_oxdiff_twin_integration_method  simultaneous
_oxdiff_twin_items               2

loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
_oxdiff_twin_reflns_isolated
_oxdiff_twin_reflns_overlapped
_twin_individual_twin_lattice_type
_twin_individual_twin_matrix_11
_twin_individual_twin_matrix_12
_twin_individual_twin_matrix_13
_twin_individual_twin_matrix_21
_twin_individual_twin_matrix_22
_twin_individual_twin_matrix_23
_twin_individual_twin_matrix_31
_twin_individual_twin_matrix_32
_twin_individual_twin_matrix_33
1 0.51(2) 15849 2286 ref 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000
0.0000 1.0000
2 0.49(2) 15335 2286 nmt -0.9521 -0.1331 0.1957 0.0854 -0.9927 0.0212 0.4281
0.1173 0.9556

_twin_special_details            
;
Component 2 rotated by 173.8682° 
 around [0.10 0.01 0.99] (reciprocal) or [0.22 0.04 0.98] (direct)
;
####################################################################### 
# 
# 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_opellf_sq
_database_code_depnum_ccdc_archive 'CCDC 1553407'
_audit_update_record             
;
2017-05-31 deposited with the CCDC.
2018-10-31 downloaded from the CCDC.
;
_nottingham_internal_coll_name   OPELLF
_nottingham_internal_coll_number 16314
_nottingham_internal_coll_client PEL/NRC
_nottingham_internal_coll_type   custom
_nottingham_internal_coll_frame_method 'ofand \w scans'
_nottingham_internal_coll_frame_time 'degrees,, 10.00, 40.00'
_nottingham_internal_coll_frame_width 'in, 1.00'
_nottingham_internal_coll_user   pcxpl
_nottingham_internal_coll_date   21/07/2016
_nottingham_internal_coll_location NOTTS
_nottingham_internal_coll_instrument 'XtalLAB PRO, A00000876'
_nottingham_internal_NCS_number  ?
_nottingham_internal_process_date 22/07/2016
_nottingham_internal_process_user pczcrp
_nottingham_internal_solution_date 23/01/2017
_nottingham_internal_solution_user pczcrp
_nottingham_internal_refinement_date 23/01/2017
_nottingham_internal_refinement_user pczcrp
_nottingham_internal_self_archive_date 23/01/2017
_nottingham_internal_self_validation_date ?
_nottingham_internal_self_validation_user ?
_nottingham_internal_validation_date ?
_nottingham_internal_validation_user ?
_nottingham_internal_archive_date ?
_refine_special_details          
;Disordered counterion iodine and solvent chloroform could not be reasonably modelled to give convergence and the data was processed using SQUEEZE, which gave an estimate of 424 e- per cell, corresponding to one iodine ion and three chloroform molecules per cell. These molecules were then added to the sum formula.
Enhanced rigid bond and similarity restraints were applied to the thermal parameters of all the atoms.
BASF/TWIN refinement was performed. Chemically equivalent imidazole bonds were restrained to be approximately equal to each other., SQUEEZE
;
_vrf_CHEMW03_opellf_sq           
;
PROBLEM: ALERT: The ratio of given/expected molecular weight as
RESPONSE: PLATON SQUEEZE was used, the removed solvents were included in the
formula and calculation of derived parameters.
;
_vrf_PLAT020_opellf_sq           
;
PROBLEM: The value of Rint is greater than 0.12 .........      0.301 Report
RESPONSE: This reflects the relatively poor quality of the diffraction data.
;
_vrf_PLAT084_opellf_sq           
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.41 Report
RESPONSE: This reflects the relatively poor quality of the diffraction data.
;
_vrf_PLAT342_opellf_sq           
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.02274 Ang.  
RESPONSE: This reflects the relatively poor quality of the diffraction data.
;
_vrf_RINTA01_opellf_sq           
;
PROBLEM: The value of Rint is greater than 0.25
RESPONSE: This reflects the relatively poor quality of the diffraction data.
;
_platon_squeeze_details          
;
TITL opellf    P 1 21 1     R = 0.28
CELL   16.3045   12.8881   20.4913     90.00    107.07     90.00
SPGR P21
# Solvent Accessible Volume =       764
# Electrons Found in S.A.V. =       419
# Note: Atoms in Void as Cxxx and Qxxx all others
C101 0.061 0.264 0.454 !      15.62 eA-3
C102 0.094 0.191 0.045 !      14.40 eA-3
C103 0.850 0.940 0.591 !       9.67 eA-3
C104 0.995 0.890 0.700 !       8.70 eA-3
C105 0.861 0.528 0.124 !       6.65 eA-3
C106 0.064 0.044 0.986 !       5.49 eA-3
C107 0.075 0.988 0.048 !       4.98 eA-3
C108 0.873 0.347 0.050 !       4.71 eA-3
C109 0.955 0.888 0.609 !       3.76 eA-3
C110 0.976 0.977 0.874 !       3.69 eA-3
C111 0.015 0.392 0.156 !       3.59 eA-3
C112 0.988 0.340 0.078 !       3.49 eA-3
C113 0.978 0.941 0.858 !       3.46 eA-3
C114 0.966 0.841 0.873 !       3.01 eA-3
C115 0.988 0.772 0.656 !       2.91 eA-3
C116 0.013 0.765 0.891 !       2.89 eA-3
C117 0.046 0.654 0.047 !       2.74 eA-3
C118 1.006 0.467 0.064 !       2.51 eA-3
C119 0.923 0.404 0.076 !       2.45 eA-3
C120 0.922 0.451 0.079 !       2.34 eA-3
C121 0.073 0.321 0.093 !       2.34 eA-3
Q122 0.061 0.697 0.878 !       2.29 eA-3
C123 0.040 0.749 0.663 !       2.25 eA-3
C124 0.904 0.490 0.058 !       2.17 eA-3
C125 0.997 0.564 0.043 !       2.13 eA-3
C126 0.857 0.479 0.047 !       1.97 eA-3
C127 0.888 0.871 0.532 !       1.91 eA-3
C128 0.846 0.760 0.495 !       1.90 eA-3
C129 0.161 0.064 0.009 !       1.89 eA-3
Q130 0.968 0.947 0.532 !       1.86 eA-3
C131 0.074 0.858 0.894 !       1.85 eA-3
C132 0.780 0.730 0.031 !       1.81 eA-3
C133 0.904 0.981 0.559 !       1.80 eA-3
C134 0.926 1.001 0.542 !       1.74 eA-3
C135 0.093 0.401 0.200 !       1.74 eA-3
C136 0.837 0.569 0.961 !       1.73 eA-3
C137 0.878 0.560 0.042 !       1.71 eA-3
C138 0.127 0.296 0.456 !       1.68 eA-3
Q139 0.093 0.604 0.019 !       1.68 eA-3
C140 0.834 0.545 0.018 !       1.65 eA-3
Q141 0.830 0.554 0.921 !       1.63 eA-3
Q142 0.813 1.013 0.532 !       1.59 eA-3
Q143 0.845 0.503 0.185 !       1.53 eA-3
C144 0.028 0.195 0.889 !       1.52 eA-3
C145 1.004 0.477 0.262 !       1.51 eA-3
Q146 0.891 0.036 0.690 !       1.46 eA-3
Q147 0.049 0.784 0.717 !       1.36 eA-3
C148 0.015 0.462 0.229 !       1.31 eA-3
Q149 0.857 0.178 0.875 !       1.29 eA-3
Q150 0.853 0.528 0.218 !       1.26 eA-3
C151 0.947 0.260-0.002 !       1.25 eA-3
Q152 0.906 0.967 0.501 !       1.24 eA-3
Q153 0.098 0.702 0.973 !       1.20 eA-3
Q154 0.043 0.021 0.722 !       1.18 eA-3
Q155 0.960 0.520 0.223 !       1.16 eA-3
Q156 0.343 0.861 0.657 !       1.15 eA-3
Q157 0.342 0.387 0.139 !       1.15 eA-3
Q158 0.856 0.127 0.876 !       1.14 eA-3
C159 0.032 0.484 0.372 !       1.14 eA-3
Q160 0.211 0.115 0.031 !       1.13 eA-3
Q161 0.149 0.671 0.013 !       1.13 eA-3
C162 0.928 0.151 0.893 !       1.12 eA-3
Q163 0.204 0.775 0.989 !       1.11 eA-3
Q164 0.743 0.813 0.893 !       1.09 eA-3
C165 0.987 0.163 0.890 !       1.08 eA-3
Q166 0.180 0.345 0.123 !       1.04 eA-3
Q167 1.002 0.588 0.871 !       1.03 eA-3
Q168 0.399 0.729 0.127 !       1.02 eA-3
C169 0.124 0.942 0.836 !       1.01 eA-3
Q170 0.702 0.876 0.871 !       1.01 eA-3
Q171 0.390 0.885 0.687 !       1.00 eA-3
Q172 0.889 0.122 0.918 !       0.99 eA-3
Q173 0.129 0.129 0.536 !       0.99 eA-3
Q174 0.377 0.209 0.360 !       0.97 eA-3
Q175 0.115 0.060 0.798 !       0.96 eA-3
Q176 0.822 0.376 0.753 !       0.95 eA-3
Q177 0.529 0.066 0.291 !       0.95 eA-3
Q178 0.937 0.149 0.847 !       0.95 eA-3
Q179 0.451 0.083 0.202 !       0.94 eA-3
Q180 0.189 0.578 0.277 !       0.93 eA-3
Q181 0.954 0.806 0.750 !       0.89 eA-3
Q182 0.838 0.812 0.330 !       0.89 eA-3
Q183 0.580 0.055 0.278 !       0.89 eA-3
Q184 0.910 0.597 0.503 !       0.89 eA-3
Q185 0.175 0.213 0.266 !       0.88 eA-3
Q186 0.127 0.052 0.528 !       0.88 eA-3
Q187 0.562 0.397 0.287 !       0.88 eA-3
Q188 0.442 0.876 0.500 !       0.87 eA-3
Q189 0.064 0.453 0.874 !       0.85 eA-3
Q190 0.844 0.580 0.251 !       0.85 eA-3
Q191 0.889 0.835 0.064 !       0.84 eA-3
Q192 0.950 0.029 0.700 !       0.84 eA-3
Q193 0.028 0.539 0.863 !       0.84 eA-3
Q194 0.555 0.699 0.589 !       0.83 eA-3
Q195 0.500 0.530 0.754 !       0.83 eA-3
Q196 0.849 0.060 0.030 !       0.83 eA-3
Q197 0.623 0.556 0.843 !       0.82 eA-3
Q198 0.957 0.476 0.516 !       0.82 eA-3
Q199 0.849 0.651 0.562 !       0.82 eA-3
;
_audit_creation_date             2017-01-23
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.11.07 svn.r3352 for OlexSys, GUI svn.r5261)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C45 H50 O10, C33 H45 N4, I'
_chemical_formula_sum            'C81 H98 Cl3 I2 N4 O10'
_chemical_formula_weight         1647.78
_chemical_absolute_configuration ad
_chemical_melting_point          ?
_chemical_oxdiff_formula         C79H98N4O10I3
_chemical_oxdiff_usercomment     
'OPELLF 16314 MM-264 Fomblim on micromount for PEL/NRC'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.3257 6.8362 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   16.3045(5)
_cell_length_b                   12.8881(3)
_cell_length_c                   20.4913(5)
_cell_angle_alpha                90
_cell_angle_beta                 107.067(3)
_cell_angle_gamma                90
_cell_volume                     4116.31(19)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    28483
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      76.5120
_cell_measurement_theta_min      4.0700
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    7.346
_exptl_absorpt_correction_T_max  0.646
_exptl_absorpt_correction_T_min  0.176
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.329
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1698
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 0 -5 0.0741
-1 0 5 0.0741
0 -5 1 0.1178
0 5 -1 0.1178
1 0 0 0.0252
-1 0 0 0.0252
-2 5 5 0.1074
2 -5 -5 0.1074
1 2 -5 0.1056

_exptl_crystal_size_max          0.243
_exptl_crystal_size_mid          0.148
_exptl_crystal_size_min          0.148
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
1.0071 0.0007 -4.9958 -0.1651 -0.0081 -0.3377
-1.0071 -0.0007 4.9958 0.1651 0.0081 0.3377
0.0072 -4.9937 1.0007 0.5664 -0.0741 -0.1907
-0.0072 4.9937 -1.0007 -0.5664 0.0741 0.1907
0.9992 0.0001 0.0010 0.0152 0.0974 -0.0051
-0.9992 -0.0001 -0.0010 -0.0152 -0.0974 0.0051
-2.0150 4.9928 4.9935 -0.3804 0.0059 0.5999
2.0150 -4.9928 -4.9935 0.3804 -0.0059 -0.5999
1.0035 1.9981 -4.9963 -0.3773 0.0300 -0.2348

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.3012
_diffrn_reflns_av_unetI/netI     0.1382
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            55391
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        66.589
_diffrn_reflns_theta_max         66.589
_diffrn_reflns_theta_min         4.106
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120(2)
_diffrn_crystal_treatment        'flash frozen in gaseous N2'
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            'PILATUS3 R 200K Hybrid Pixel Array Detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -33.00  33.00   1.00   10.00    --    0.00 -82.00-180.00   66
  2  ω    -46.00  31.00   1.00   10.00    --    0.00 -77.00  90.00   77
  3  ω    -33.00  33.00   1.00   10.00    --    0.00 -82.00  30.00   66
  4  ω    -33.00  33.00   1.00   10.00    --    0.00 -82.00 -90.00   66
  5  ω     12.00  77.00   1.00   40.00    --  101.10 -45.00 -30.00   65
  6  ω     12.00 134.00   1.00   40.00    --  101.10 -82.00   0.00  122
  7  ω     12.00  69.00   1.00   40.00    --  101.10 -30.00 150.00   57
  8  ω     12.00 132.00   1.00   40.00    --  101.10 -77.00-120.00  120
  9  ω     88.00 190.00   1.00   40.00    --  101.10  82.00  30.00  102
 10  ω     77.00 190.00   1.00   40.00    --  101.10  30.00   0.00  113
 11  ω     12.00 132.00   1.00   40.00    --  101.10 -77.00 -90.00  120
 12  ω     12.00  69.00   1.00   40.00    --  101.10 -30.00 120.00   57
 13  ω     12.00  69.00   1.00   40.00    --  101.10 -30.00  90.00   57
 14  ω     12.00  69.00   1.00   40.00    --  101.10 -30.00  30.00   57
 15  ω     12.00  69.00   1.00   40.00    --  101.10 -30.00   0.00   57
 16  ω     12.00 132.00   1.00   40.00    --  101.10 -77.00 -60.00  120
 17  ω     12.00  69.00   1.00   40.00    --  101.10 -30.00 -90.00   57
 18  ω    -23.00  89.00   1.00   10.00    --    0.00  38.00  30.00  112
 19  ω    -46.00  31.00   1.00   10.00    --    0.00 -77.00-120.00   77
 20  ω    -23.00  89.00   1.00   10.00    --    0.00  38.00-150.00  112
 21  ω     12.00 134.00   1.00   40.00    --  101.10 -82.00 120.00  122
 22  ω     64.00 190.00   1.00   40.00    --  101.10  15.00 -90.00  126
 23  ω     77.00 190.00   1.00   40.00    --  101.10  30.00  60.00  113
 24  ω     78.00 103.00   1.00   40.00    --  101.10  45.00-180.00   25
 25  ω     64.00 190.00   1.00   40.00    --  101.10  15.00 150.00  126
;
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'XtalLAB PRO MM007, PILATUS3 R 200K'
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0151795000
_diffrn_orient_matrix_UB_12      -0.1061666000
_diffrn_orient_matrix_UB_13      0.0360988000
_diffrn_orient_matrix_UB_21      0.0974952000
_diffrn_orient_matrix_UB_22      0.0192507000
_diffrn_orient_matrix_UB_23      0.0212786000
_diffrn_orient_matrix_UB_31      -0.0051369000
_diffrn_orient_matrix_UB_32      0.0515089000
_diffrn_orient_matrix_UB_33      0.0665621000
_diffrn_radiation_collimation    'VariMax VHF mirror optic'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_wavelength_determination fundamental
_diffrn_source                   'rotating anode'
_diffrn_source_current           30
_diffrn_source_power             1.2
_diffrn_source_target            Cu
_diffrn_source_type              'MicroMax 007 HF'
_diffrn_source_voltage           40
_reflns_Friedel_coverage         0.908
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                10940
_reflns_number_total             14052
_reflns_odcompleteness_completeness 99.95
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     67.13
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.034
_refine_diff_density_min         -1.020
_refine_diff_density_rms         0.208
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.470(17)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.535
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     866
_refine_ls_number_reflns         14052
_refine_ls_number_restraints     1355
_refine_ls_R_factor_all          0.1761
_refine_ls_R_factor_gt           0.1536
_refine_ls_restrained_S_all      1.469
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3790
_refine_ls_wR_factor_ref         0.4041
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.530(17) 0.470(17)
2. 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
3. Restrained distances
 N3-C65 \\sim N4-C65 \\sim N1-C54 \\sim N2-C54
 with sigma of 0.02
 N4-C67 \\sim N3-C66 \\sim N2-C55 \\sim N1-C56
 with sigma of 0.02
 C67-C66 \\sim C55-C56
 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08
5. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Sof(C43A)=Sof(H43D)=Sof(H43E)=Sof(H43F)=1-FVAR(1)
 Sof(C43)=Sof(H43A)=Sof(H43B)=Sof(H43C)=FVAR(1)
7.a Ternary CH refined with riding coordinates:
 C48(H48)
7.b Secondary CH2 refined with riding coordinates:
 C6BA(H6BA,H6BB), C3BA(H3BA,H3BB), C21(H21A,H21B), C28(H28A,H28B), C35(H35A,
 H35B), C59(H59A,H59B), C60(H60A,H60B), C61(H61A,H61B), C62(H62A,H62B),
 C63(H63A,H63B), C64(H64A,H64B), C68(H68A,H68B)
7.c Aromatic/amide H refined with riding coordinates:
 C6AA(H6AA), C5BA(H5BA), C0BA(H0BA), C1AA(H1AA), C16(H16), C5AA(H5AA),
 C23(H23), C26(H26), C30(H30), C33(H33), C46(H46), C50(H50), C54(H54), C55(H55),
  C56(H56), C57(H57), C58(H58), C65(H65), C66(H66), C67(H67), C71(H71), C73(H73)
7.d Idealised Me refined as rotating group:
 C3AA(H3AA,H3AB,H3AC), C36(H36A,H36B,H36C), C37(H37A,H37B,H37C), C38(H38A,H38B,
 H38C), C39(H39A,H39B,H39C), C40(H40A,H40B,H40C), C41(H41A,H41B,H41C), C42(H42A,
 H42B,H42C), C44(H44A,H44B,H44C), C51(H51A,H51B,H51C), C52(H52A,H52B,H52C),
 C53(H53A,H53B,H53C), C75(H75A,H75B,H75C), C76(H76A,H76B,H76C), C77(H77A,H77B,
 H77C), C43(H43A,H43B,H43C), C43A(H43D,H43E,H43F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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
O1 O 0.7408(7) 0.2009(7) 0.1892(5) 0.053(2) Uani 1 1 d . U . . .
O2 O 0.4673(5) 0.4050(6) 0.0082(4) 0.0392(16) Uani 1 1 d . U . . .
O3 O 0.6297(6) 0.0392(6) 0.3782(4) 0.0448(19) Uani 1 1 d . U . . .
O4 O 0.4161(6) 0.0885(9) 0.1151(4) 0.0482(19) Uani 1 1 d . U . . .
O5 O 0.5380(7) 0.3717(7) 0.5080(4) 0.051(2) Uani 1 1 d . U . . .
O6 O 0.2958(6) 0.1659(7) 0.3009(5) 0.049(2) Uani 1 1 d . U . . .
O7 O 0.6069(7) 0.6901(7) 0.3808(4) 0.051(2) Uani 1 1 d . U . . .
O8 O 0.2729(9) 0.5624(12) 0.3285(6) 0.081(4) Uani 1 1 d . U . . .
O9 O 0.7161(6) 0.5669(7) 0.1986(5) 0.052(2) Uani 1 1 d . U . . .
O10 O 0.3847(6) 0.7207(6) 0.1244(4) 0.0395(17) Uani 1 1 d . U . . .
C2BA C 0.6101(8) 0.4066(9) 0.0831(5) 0.037(2) Uani 1 1 d . U . . .
C6AA C 0.6783(8) 0.3558(10) 0.1248(6) 0.040(2) Uani 1 1 d . U . . .
H6AA H 0.730897 0.391714 0.143045 0.048 Uiso 1 1 calc R . . . .
C7AA C 0.6724(8) 0.2511(10) 0.1414(6) 0.040(2) Uani 1 1 d . U . . .
C3AA C 0.3768(11) 0.8199(12) 0.0880(8) 0.060(4) Uani 1 1 d . U . . .
H3AA H 0.396617 0.811686 0.047571 0.090 Uiso 1 1 calc GR . . . .
H3AB H 0.411928 0.872419 0.118262 0.090 Uiso 1 1 calc GR . . . .
H3AC H 0.316663 0.842054 0.074021 0.090 Uiso 1 1 calc GR . . . .
C4BA C 0.5990(8) 0.1963(9) 0.1134(6) 0.039(2) Uani 1 1 d . U . . .
C5BA C 0.5298(8) 0.2461(9) 0.0672(5) 0.037(2) Uani 1 1 d . U . . .
H5BA H 0.479008 0.207933 0.046371 0.044 Uiso 1 1 calc R . . . .
C8AA C 0.5339(8) 0.3505(9) 0.0511(5) 0.035(2) Uani 1 1 d . U . . .
C6BA C 0.5916(9) 0.0822(9) 0.1316(5) 0.043(2) Uani 1 1 d . U . . .
H6BA H 0.554162 0.045408 0.091384 0.052 Uiso 1 1 calc R . . . .
H6BB H 0.649042 0.049585 0.143435 0.052 Uiso 1 1 calc R . . . .
C9AA C 0.5549(8) 0.0709(8) 0.1909(5) 0.036(2) Uani 1 1 d . U . . .
C0BA C 0.6070(8) 0.0551(7) 0.2582(5) 0.033(2) Uani 1 1 d . U . . .
H0BA H 0.667281 0.047940 0.267039 0.040 Uiso 1 1 calc R . . . .
C0AA C 0.5711(8) 0.0499(7) 0.3119(5) 0.0335(19) Uani 1 1 d . U . . .
C11 C 0.4856(8) 0.0594(7) 0.3029(5) 0.035(2) Uani 1 1 d . U . . .
C1AA C 0.4314(8) 0.0715(9) 0.2349(5) 0.039(2) Uani 1 1 d . U . . .
H1AA H 0.370954 0.076151 0.226103 0.046 Uiso 1 1 calc R . . . .
C13 C 0.4670(8) 0.0764(8) 0.1819(5) 0.037(2) Uani 1 1 d . U . . .
C3BA C 0.4469(9) 0.0579(7) 0.3617(5) 0.038(2) Uani 1 1 d . U . . .
H3BA H 0.486134 0.020368 0.400613 0.046 Uiso 1 1 calc R . . . .
H3BB H 0.391983 0.019415 0.347551 0.046 Uiso 1 1 calc R . . . .
C2AA C 0.4305(8) 0.1676(7) 0.3853(5) 0.0305(19) Uani 1 1 d . U . . .
C16 C 0.4904(8) 0.2162(8) 0.4371(5) 0.036(2) Uani 1 1 d . U . . .
H16 H 0.541339 0.179928 0.460210 0.043 Uiso 1 1 calc R . . . .
C17 C 0.4792(8) 0.3180(9) 0.4576(5) 0.039(2) Uani 1 1 d . U . . .
C4AA C 0.4020(8) 0.3693(9) 0.4246(5) 0.039(2) Uani 1 1 d . U . . .
C5AA C 0.3408(8) 0.3205(9) 0.3725(6) 0.041(2) Uani 1 1 d . U . . .
H5AA H 0.289282 0.356097 0.349880 0.049 Uiso 1 1 calc R . . . .
C20 C 0.3535(8) 0.2190(8) 0.3526(6) 0.038(2) Uani 1 1 d . U . . .
C21 C 0.3875(10) 0.4804(10) 0.4433(6) 0.046(3) Uani 1 1 d . U . . .
H21A H 0.419522 0.493045 0.491699 0.055 Uiso 1 1 calc R . . . .
H21B H 0.325749 0.491262 0.437790 0.055 Uiso 1 1 calc R . . . .
C22 C 0.4172(10) 0.5572(9) 0.3982(6) 0.045(2) Uani 1 1 d . U . . .
C23 C 0.4983(9) 0.5889(8) 0.4113(6) 0.043(2) Uani 1 1 d . U . . .
H23 H 0.539328 0.563513 0.451234 0.052 Uiso 1 1 calc R . . . .
C24 C 0.5259(9) 0.6571(8) 0.3696(5) 0.042(2) Uani 1 1 d . U . . .
C25 C 0.4677(9) 0.6968(9) 0.3112(5) 0.043(2) Uani 1 1 d . U . . .
C26 C 0.3795(10) 0.6645(9) 0.2966(6) 0.048(3) Uani 1 1 d . U . . .
H26 H 0.337824 0.691101 0.257505 0.058 Uiso 1 1 calc R . . . .
C27 C 0.3546(10) 0.5946(11) 0.3394(6) 0.052(3) Uani 1 1 d . U . . .
C28 C 0.4921(9) 0.7670(8) 0.2606(6) 0.043(3) Uani 1 1 d . U . . .
H28A H 0.441713 0.809391 0.236321 0.052 Uiso 1 1 calc R . . . .
H28B H 0.538057 0.814849 0.285645 0.052 Uiso 1 1 calc R . . . .
C29 C 0.5226(8) 0.7066(7) 0.2091(5) 0.037(2) Uani 1 1 d . U . . .
C30 C 0.6070(9) 0.6651(9) 0.2285(6) 0.045(2) Uani 1 1 d . U . . .
H30 H 0.643536 0.675400 0.273522 0.054 Uiso 1 1 calc R . . . .
C31 C 0.6358(8) 0.6100(9) 0.1819(6) 0.041(2) Uani 1 1 d . U . . .
C32 C 0.5835(7) 0.5852(9) 0.1166(5) 0.0351(19) Uani 1 1 d . U . . .
C33 C 0.5013(8) 0.6285(8) 0.0981(5) 0.0326(19) Uani 1 1 d . U . . .
H33 H 0.465098 0.618117 0.052890 0.039 Uiso 1 1 calc R . . . .
C34 C 0.4695(7) 0.6876(8) 0.1442(5) 0.0328(19) Uani 1 1 d . U . . .
C35 C 0.6139(8) 0.5218(9) 0.0668(6) 0.039(2) Uani 1 1 d . U . . .
H35A H 0.673502 0.541399 0.069546 0.047 Uiso 1 1 calc R . . . .
H35B H 0.577164 0.535761 0.019773 0.047 Uiso 1 1 calc R . . . .
C36 C 0.8145(11) 0.2569(15) 0.2185(10) 0.067(4) Uani 1 1 d . U . . .
H36A H 0.844365 0.270301 0.184231 0.100 Uiso 1 1 calc GR . . . .
H36B H 0.852055 0.217193 0.256378 0.100 Uiso 1 1 calc GR . . . .
H36C H 0.799496 0.323017 0.235682 0.100 Uiso 1 1 calc GR . . . .
C37 C 0.3940(9) 0.3496(10) -0.0299(6) 0.044(3) Uani 1 1 d . U . . .
H37A H 0.365986 0.317357 0.001239 0.066 Uiso 1 1 calc GR . . . .
H37B H 0.411313 0.295640 -0.056908 0.066 Uiso 1 1 calc GR . . . .
H37C H 0.353866 0.397386 -0.060589 0.066 Uiso 1 1 calc GR . . . .
C38 C 0.6450(10) -0.0702(10) 0.3968(6) 0.050(3) Uani 1 1 d . U . . .
H38A H 0.697188 -0.076694 0.435276 0.075 Uiso 1 1 calc GR . . . .
H38B H 0.651886 -0.109219 0.357664 0.075 Uiso 1 1 calc GR . . . .
H38C H 0.596070 -0.098025 0.409800 0.075 Uiso 1 1 calc GR . . . .
C39 C 0.3283(9) 0.1074(13) 0.1021(6) 0.054(3) Uani 1 1 d . U . . .
H39A H 0.300766 0.109415 0.052707 0.080 Uiso 1 1 calc GR . . . .
H39B H 0.319997 0.174167 0.122212 0.080 Uiso 1 1 calc GR . . . .
H39C H 0.302609 0.051973 0.122362 0.080 Uiso 1 1 calc GR . . . .
C40 C 0.6116(10) 0.3202(10) 0.5469(6) 0.050(3) Uani 1 1 d . U . . .
H40A H 0.644676 0.295792 0.516986 0.074 Uiso 1 1 calc GR . . . .
H40B H 0.594905 0.260811 0.570032 0.074 Uiso 1 1 calc GR . . . .
H40C H 0.646746 0.367977 0.580995 0.074 Uiso 1 1 calc GR . . . .
C41 C 0.2194(12) 0.2212(16) 0.2626(10) 0.076(5) Uani 1 1 d . U . . .
H41A H 0.235996 0.284900 0.243637 0.113 Uiso 1 1 calc GR . . . .
H41B H 0.184831 0.238859 0.292894 0.113 Uiso 1 1 calc GR . . . .
H41C H 0.185748 0.177117 0.225352 0.113 Uiso 1 1 calc GR . . . .
C42 C 0.6710(11) 0.6604(13) 0.4456(7) 0.058(3) Uani 1 1 d . U . . .
H42A H 0.690918 0.589494 0.441781 0.086 Uiso 1 1 calc GR . . . .
H42B H 0.644840 0.663757 0.482879 0.086 Uiso 1 1 calc GR . . . .
H42C H 0.719861 0.708188 0.454987 0.086 Uiso 1 1 calc GR . . . .
C44 C 0.7666(10) 0.5794(15) 0.2669(8) 0.066(4) Uani 1 1 d . U . . .
H44A H 0.738952 0.544241 0.297228 0.098 Uiso 1 1 calc GR . . . .
H44B H 0.772626 0.653416 0.278105 0.098 Uiso 1 1 calc GR . . . .
H44C H 0.823491 0.549089 0.272754 0.098 Uiso 1 1 calc GR . . . .
N1 N 0.1346(13) 0.4911(17) -0.0704(8) 0.093(5) Uani 1 1 d D U . . .
N2 N 0.2110(13) 0.5243(17) 0.0321(8) 0.092(5) Uani 1 1 d D U . . .
N3 N 0.7935(10) 0.2591(11) 0.4439(7) 0.069(3) Uani 1 1 d D U . . .
N4 N 0.8750(9) 0.2856(11) 0.5471(8) 0.070(3) Uani 1 1 d D U . . .
C45 C 0.1232(11) 0.4707(17) -0.3205(11) 0.075(4) Uani 1 1 d . U . . .
C46 C 0.1627(12) 0.4038(19) -0.2707(11) 0.079(4) Uani 1 1 d . U . . .
H46 H 0.206388 0.360853 -0.278173 0.094 Uiso 1 1 calc R . . . .
C47 C 0.1432(14) 0.393(2) -0.2064(11) 0.087(5) Uani 1 1 d . U . . .
C48 C 0.0847(12) 0.4652(18) -0.1964(9) 0.073(4) Uani 1 1 d . U . . .
H48 H 0.034915 0.418140 -0.199654 0.087 Uiso 1 1 calc R . . . .
C49 C 0.0462(12) 0.5346(17) -0.2452(11) 0.077(4) Uani 1 1 d . U . . .
C50 C 0.0660(10) 0.5373(18) -0.3049(11) 0.076(4) Uani 1 1 d . U . . .
H50 H 0.038765 0.587981 -0.337766 0.091 Uiso 1 1 calc R . . . .
C51 C 0.1410(17) 0.472(3) -0.3843(13) 0.113(9) Uani 1 1 d . U . . .
H51A H 0.125152 0.404845 -0.407101 0.169 Uiso 1 1 calc GR . . . .
H51B H 0.202358 0.484336 -0.376784 0.169 Uiso 1 1 calc GR . . . .
H51C H 0.107786 0.527194 -0.412943 0.169 Uiso 1 1 calc GR . . . .
C52 C 0.188(2) 0.310(3) -0.1538(14) 0.113(8) Uani 1 1 d . U . . .
H52A H 0.211979 0.342960 -0.109085 0.169 Uiso 1 1 calc GR . . . .
H52B H 0.234480 0.277865 -0.168097 0.169 Uiso 1 1 calc GR . . . .
H52C H 0.146458 0.256965 -0.150655 0.169 Uiso 1 1 calc GR . . . .
C53 C -0.0144(14) 0.614(2) -0.2292(14) 0.094(6) Uani 1 1 d . U . . .
H53A H -0.069475 0.612126 -0.265181 0.141 Uiso 1 1 calc GR . . . .
H53B H 0.010704 0.683249 -0.226993 0.141 Uiso 1 1 calc GR . . . .
H53C H -0.023598 0.596992 -0.185250 0.141 Uiso 1 1 calc GR . . . .
C54 C 0.1518(17) 0.466(2) -0.0064(8) 0.100(7) Uani 1 1 d D U . . .
H54 H 0.124373 0.410712 0.010110 0.120 Uiso 1 1 calc R . . . .
C55 C 0.2429(14) 0.591(2) -0.0104(9) 0.088(5) Uani 1 1 d D U . . .
H55 H 0.290281 0.637098 0.002864 0.105 Uiso 1 1 calc R . . . .
C56 C 0.1916(14) 0.5735(16) -0.0724(9) 0.083(5) Uani 1 1 d D U . . .
H56 H 0.192571 0.610424 -0.112273 0.099 Uiso 1 1 calc R . . . .
C57 C 0.2592(16) 0.508(2) 0.1044(10) 0.088(5) Uani 1 1 d . U . . .
H57 H 0.242536 0.540830 0.140073 0.106 Uiso 1 1 calc R . . . .
C58 C 0.3369(13) 0.4367(16) 0.1196(8) 0.071(4) Uani 1 1 d . U . . .
H58 H 0.355154 0.400535 0.085898 0.086 Uiso 1 1 calc R . . . .
C59 C 0.3797(15) 0.4312(16) 0.1928(8) 0.074(4) Uani 1 1 d . U . . .
H59A H 0.345115 0.388669 0.215224 0.089 Uiso 1 1 calc R . . . .
H59B H 0.385275 0.501727 0.212785 0.089 Uiso 1 1 calc R . . . .
C60 C 0.4653(12) 0.3846(12) 0.2047(7) 0.061(3) Uani 1 1 d . U . . .
H60A H 0.497750 0.426254 0.180105 0.073 Uiso 1 1 calc R . . . .
H60B H 0.458238 0.314067 0.184667 0.073 Uiso 1 1 calc R . . . .
C61 C 0.5187(12) 0.3765(10) 0.2799(7) 0.054(3) Uani 1 1 d . U . . .
H61A H 0.520864 0.445451 0.301610 0.065 Uiso 1 1 calc R . . . .
H61B H 0.490104 0.327942 0.303626 0.065 Uiso 1 1 calc R . . . .
C62 C 0.6091(12) 0.3395(12) 0.2887(7) 0.058(3) Uani 1 1 d . U . . .
H62A H 0.639608 0.391291 0.268776 0.070 Uiso 1 1 calc R . . . .
H62B H 0.607177 0.273489 0.263622 0.070 Uiso 1 1 calc R . . . .
C63 C 0.6586(12) 0.3229(12) 0.3639(7) 0.058(3) Uani 1 1 d . U . . .
H63A H 0.661719 0.389500 0.388524 0.070 Uiso 1 1 calc R . . . .
H63B H 0.626737 0.272971 0.384055 0.070 Uiso 1 1 calc R . . . .
C64 C 0.7476(13) 0.2829(16) 0.3739(9) 0.070(4) Uani 1 1 d . U . . .
H64A H 0.744462 0.219424 0.346112 0.084 Uiso 1 1 calc R . . . .
H64B H 0.780531 0.335441 0.356812 0.084 Uiso 1 1 calc R . . . .
C65 C 0.8529(10) 0.3179(15) 0.4836(8) 0.070(4) Uani 1 1 d D U . . .
H65 H 0.877107 0.376738 0.468295 0.085 Uiso 1 1 calc R . . . .
C66 C 0.7778(12) 0.1787(13) 0.4854(8) 0.069(4) Uani 1 1 d D U . . .
H66 H 0.738977 0.122709 0.470360 0.082 Uiso 1 1 calc R . . . .
C67 C 0.8257(13) 0.1941(15) 0.5480(9) 0.080(5) Uani 1 1 d D U . . .
H67 H 0.827452 0.152564 0.586639 0.096 Uiso 1 1 calc R . . . .
C68 C 0.9401(11) 0.3232(17) 0.6067(10) 0.071(4) Uani 1 1 d . U . . .
H68A H 0.988659 0.273688 0.617667 0.085 Uiso 1 1 calc R . . . .
H68B H 0.961784 0.390365 0.595102 0.085 Uiso 1 1 calc R . . . .
C69 C 0.9129(12) 0.3374(19) 0.6666(11) 0.080(4) Uani 1 1 d . U . . .
C70 C 0.9415(13) 0.2702(19) 0.7220(12) 0.085(4) Uani 1 1 d . U . . .
C71 C 0.9155(16) 0.283(2) 0.7799(13) 0.094(5) Uani 1 1 d . U . . .
H71 H 0.939902 0.241792 0.819360 0.113 Uiso 1 1 calc R . . . .
C72 C 0.8505(18) 0.360(2) 0.7796(15) 0.101(6) Uani 1 1 d . U . . .
C73 C 0.8176(18) 0.421(3) 0.7224(16) 0.107(6) Uani 1 1 d . U . . .
H73 H 0.770092 0.464469 0.720504 0.128 Uiso 1 1 calc R . . . .
C74 C 0.8508(13) 0.4204(18) 0.6692(13) 0.085(4) Uani 1 1 d . U . . .
C75 C 0.8115(17) 0.4937(19) 0.6092(15) 0.098(5) Uani 1 1 d . U . . .
H75A H 0.855439 0.542213 0.603992 0.147 Uiso 1 1 calc GR . . . .
H75B H 0.764174 0.532523 0.617935 0.147 Uiso 1 1 calc GR . . . .
H75C H 0.789813 0.453037 0.567180 0.147 Uiso 1 1 calc GR . . . .
C76 C 0.823(3) 0.361(3) 0.8461(16) 0.131(11) Uani 1 1 d . U . . .
H76A H 0.766796 0.395411 0.837064 0.197 Uiso 1 1 calc GR . . . .
H76B H 0.865368 0.399162 0.881809 0.197 Uiso 1 1 calc GR . . . .
H76C H 0.818344 0.289809 0.861366 0.197 Uiso 1 1 calc GR . . . .
C77 C 1.0097(16) 0.189(3) 0.7217(14) 0.102(7) Uani 1 1 d . U . . .
H77A H 0.986510 0.139294 0.684420 0.153 Uiso 1 1 calc GR . . . .
H77B H 1.025988 0.151507 0.765323 0.153 Uiso 1 1 calc GR . . . .
H77C H 1.060346 0.222914 0.715043 0.153 Uiso 1 1 calc GR . . . .
I1 I 0.92185(10) 0.58661(18) 0.44860(8) 0.1012(6) Uani 1 1 d . U . . .
C43 C 0.217(2) 0.592(4) 0.2768(15) 0.090(17) Uani 0.65(10) 1 d . U P A 1
H43A H 0.204085 0.664923 0.281545 0.135 Uiso 0.65(10) 1 calc GR . P A 1
H43B H 0.164884 0.550180 0.270971 0.135 Uiso 0.65(10) 1 calc GR . P A 1
H43C H 0.237669 0.582599 0.236797 0.135 Uiso 0.65(10) 1 calc GR . P A 1
C43A C 0.209(4) 0.543(4) 0.270(3) 0.052(13) Uani 0.35(10) 1 d . U P A 2
H43D H 0.220037 0.583433 0.232234 0.078 Uiso 0.35(10) 1 calc GR . P A 2
H43E H 0.153910 0.564030 0.275276 0.078 Uiso 0.35(10) 1 calc GR . P A 2
H43F H 0.208107 0.469278 0.258807 0.078 Uiso 0.35(10) 1 calc GR . 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
O1 C7AA 1.407(15) . ?
O1 C36 1.38(2) . ?
O2 C8AA 1.373(15) . ?
O2 C37 1.415(16) . ?
O3 C0AA 1.418(13) . ?
O3 C38 1.463(15) . ?
O4 C13 1.386(13) . ?
O4 C39 1.399(18) . ?
O5 C17 1.372(14) . ?
O5 C40 1.399(19) . ?
O6 C20 1.375(15) . ?
O6 C41 1.45(2) . ?
O7 C24 1.342(19) . ?
O7 C42 1.479(16) . ?
O8 C27 1.35(2) . ?
O8 C43 1.24(3) . ?
O8 C43A 1.36(5) . ?
O9 C31 1.370(17) . ?
O9 C44 1.408(17) . ?
O10 C3AA 1.466(14) . ?
O10 C34 1.389(15) . ?
C2BA C6AA 1.356(18) . ?
C2BA C8AA 1.420(17) . ?
C2BA C35 1.528(17) . ?
C6AA H6AA 0.9500 . ?
C6AA C7AA 1.402(18) . ?
C7AA C4BA 1.364(18) . ?
C3AA H3AA 0.9800 . ?
C3AA H3AB 0.9800 . ?
C3AA H3AC 0.9800 . ?
C4BA C5BA 1.398(18) . ?
C4BA C6BA 1.530(17) . ?
C5BA H5BA 0.9500 . ?
C5BA C8AA 1.392(17) . ?
C6BA H6BA 0.9900 . ?
C6BA H6BB 0.9900 . ?
C6BA C9AA 1.510(15) . ?
C9AA C0BA 1.405(15) . ?
C9AA C13 1.393(18) . ?
C0BA H0BA 0.9500 . ?
C0BA C0AA 1.393(16) . ?
C0AA C11 1.358(18) . ?
C11 C1AA 1.424(15) . ?
C11 C3BA 1.514(15) . ?
C1AA H1AA 0.9500 . ?
C1AA C13 1.374(17) . ?
C3BA H3BA 0.9900 . ?
C3BA H3BB 0.9900 . ?
C3BA C2AA 1.543(13) . ?
C2AA C16 1.366(16) . ?
C2AA C20 1.403(18) . ?
C16 H16 0.9500 . ?
C16 C17 1.404(17) . ?
C17 C4AA 1.408(19) . ?
C4AA C5AA 1.380(17) . ?
C4AA C21 1.518(17) . ?
C5AA H5AA 0.9500 . ?
C5AA C20 1.404(16) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.526(18) . ?
C22 C23 1.33(2) . ?
C22 C27 1.42(2) . ?
C23 H23 0.9500 . ?
C23 C24 1.389(18) . ?
C24 C25 1.389(17) . ?
C25 C26 1.44(2) . ?
C25 C28 1.513(17) . ?
C26 H26 0.9500 . ?
C26 C27 1.398(19) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C29 1.509(17) . ?
C29 C30 1.42(2) . ?
C29 C34 1.379(15) . ?
C30 H30 0.9500 . ?
C30 C31 1.378(19) . ?
C31 C32 1.397(15) . ?
C32 C33 1.398(17) . ?
C32 C35 1.501(15) . ?
C33 H33 0.9500 . ?
C33 C34 1.424(15) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
N1 C48 2.49(2) . ?
N1 C54 1.30(2) . ?
N1 C56 1.42(2) . ?
N2 C54 1.30(2) . ?
N2 C55 1.42(2) . ?
N2 C57 1.48(3) . ?
N3 C64 1.44(2) . ?
N3 C65 1.308(17) . ?
N3 C66 1.41(2) . ?
N4 C65 1.311(19) . ?
N4 C67 1.429(19) . ?
N4 C68 1.45(2) . ?
C45 C46 1.35(3) . ?
C45 C50 1.37(3) . ?
C45 C51 1.42(3) . ?
C46 H46 0.9500 . ?
C46 C47 1.45(3) . ?
C47 C48 1.39(3) . ?
C47 C52 1.54(4) . ?
C48 H48 1.0000 . ?
C48 C49 1.35(3) . ?
C49 C50 1.35(3) . ?
C49 C53 1.52(3) . ?
C50 H50 0.9500 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54 0.9500 . ?
C55 H55 0.9500 . ?
C55 C56 1.32(2) . ?
C56 H56 0.9500 . ?
C57 H57 0.9500 . ?
C57 C58 1.52(4) . ?
C58 H58 0.9500 . ?
C58 C59 1.46(2) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C59 C60 1.47(3) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C60 C61 1.53(2) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C61 C62 1.51(3) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C62 C63 1.53(2) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C63 C64 1.50(3) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C65 H65 0.9500 . ?
C66 H66 0.9500 . ?
C66 C67 1.31(2) . ?
C67 H67 0.9500 . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C68 C69 1.43(3) . ?
C69 C70 1.39(4) . ?
C69 C74 1.48(3) . ?
C70 C71 1.38(3) . ?
C70 C77 1.53(4) . ?
C71 H71 0.9500 . ?
C71 C72 1.45(4) . ?
C72 C73 1.38(5) . ?
C72 C76 1.56(3) . ?
C73 H73 0.9500 . ?
C73 C74 1.35(3) . ?
C74 C75 1.53(4) . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C43A H43D 0.9800 . ?
C43A H43E 0.9800 . ?
C43A H43F 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C36 O1 C7AA 118.3(11) . . ?
C8AA O2 C37 118.5(9) . . ?
C0AA O3 C38 111.0(8) . . ?
C13 O4 C39 119.3(9) . . ?
C17 O5 C40 118.8(9) . . ?
C20 O6 C41 117.3(11) . . ?
C24 O7 C42 118.2(10) . . ?
C27 O8 C43A 131(3) . . ?
C43 O8 C27 119(2) . . ?
C31 O9 C44 116.1(12) . . ?
C34 O10 C3AA 110.3(9) . . ?
C6AA C2BA C8AA 119.3(11) . . ?
C6AA C2BA C35 121.9(11) . . ?
C8AA C2BA C35 118.7(11) . . ?
C2BA C6AA H6AA 119.4 . . ?
C2BA C6AA C7AA 121.1(12) . . ?
C7AA C6AA H6AA 119.4 . . ?
C6AA C7AA O1 121.0(11) . . ?
C4BA C7AA O1 118.3(11) . . ?
C4BA C7AA C6AA 120.7(12) . . ?
O10 C3AA H3AA 109.5 . . ?
O10 C3AA H3AB 109.5 . . ?
O10 C3AA H3AC 109.5 . . ?
H3AA C3AA H3AB 109.5 . . ?
H3AA C3AA H3AC 109.5 . . ?
H3AB C3AA H3AC 109.5 . . ?
C7AA C4BA C5BA 118.8(11) . . ?
C7AA C4BA C6BA 121.2(11) . . ?
C5BA C4BA C6BA 120.0(11) . . ?
C4BA C5BA H5BA 119.4 . . ?
C8AA C5BA C4BA 121.3(12) . . ?
C8AA C5BA H5BA 119.4 . . ?
O2 C8AA C2BA 117.1(10) . . ?
O2 C8AA C5BA 124.2(11) . . ?
C5BA C8AA C2BA 118.6(11) . . ?
C4BA C6BA H6BA 109.3 . . ?
C4BA C6BA H6BB 109.3 . . ?
H6BA C6BA H6BB 108.0 . . ?
C9AA C6BA C4BA 111.5(9) . . ?
C9AA C6BA H6BA 109.3 . . ?
C9AA C6BA H6BB 109.3 . . ?
C0BA C9AA C6BA 122.4(11) . . ?
C13 C9AA C6BA 121.6(10) . . ?
C13 C9AA C0BA 116.0(10) . . ?
C9AA C0BA H0BA 119.7 . . ?
C0AA C0BA C9AA 120.7(11) . . ?
C0AA C0BA H0BA 119.7 . . ?
C0BA C0AA O3 116.1(10) . . ?
C11 C0AA O3 121.0(10) . . ?
C11 C0AA C0BA 122.8(10) . . ?
C0AA C11 C1AA 117.4(10) . . ?
C0AA C11 C3BA 122.8(10) . . ?
C1AA C11 C3BA 119.8(11) . . ?
C11 C1AA H1AA 120.2 . . ?
C13 C1AA C11 119.6(11) . . ?
C13 C1AA H1AA 120.2 . . ?
O4 C13 C9AA 115.5(10) . . ?
C1AA C13 O4 121.1(11) . . ?
C1AA C13 C9AA 123.4(10) . . ?
C11 C3BA H3BA 109.0 . . ?
C11 C3BA H3BB 109.0 . . ?
C11 C3BA C2AA 112.9(8) . . ?
H3BA C3BA H3BB 107.8 . . ?
C2AA C3BA H3BA 109.0 . . ?
C2AA C3BA H3BB 109.0 . . ?
C16 C2AA C3BA 120.9(10) . . ?
C16 C2AA C20 119.3(9) . . ?
C20 C2AA C3BA 119.7(10) . . ?
C2AA C16 H16 118.8 . . ?
C2AA C16 C17 122.3(11) . . ?
C17 C16 H16 118.8 . . ?
O5 C17 C16 125.0(12) . . ?
O5 C17 C4AA 116.9(10) . . ?
C16 C17 C4AA 118.1(11) . . ?
C17 C4AA C21 120.4(11) . . ?
C5AA C4AA C17 119.9(11) . . ?
C5AA C4AA C21 119.6(12) . . ?
C4AA C5AA H5AA 119.5 . . ?
C4AA C5AA C20 121.0(12) . . ?
C20 C5AA H5AA 119.5 . . ?
O6 C20 C2AA 116.5(10) . . ?
O6 C20 C5AA 124.2(12) . . ?
C2AA C20 C5AA 119.3(11) . . ?
C4AA C21 H21A 109.4 . . ?
C4AA C21 H21B 109.4 . . ?
C4AA C21 C22 111.0(9) . . ?
H21A C21 H21B 108.0 . . ?
C22 C21 H21A 109.4 . . ?
C22 C21 H21B 109.4 . . ?
C23 C22 C21 123.3(12) . . ?
C23 C22 C27 119.4(12) . . ?
C27 C22 C21 117.3(13) . . ?
C22 C23 H23 118.3 . . ?
C22 C23 C24 123.4(12) . . ?
C24 C23 H23 118.3 . . ?
O7 C24 C23 125.1(11) . . ?
O7 C24 C25 114.8(11) . . ?
C23 C24 C25 120.1(13) . . ?
C24 C25 C26 117.3(11) . . ?
C24 C25 C28 124.1(13) . . ?
C26 C25 C28 118.5(11) . . ?
C25 C26 H26 119.6 . . ?
C27 C26 C25 120.8(12) . . ?
C27 C26 H26 119.6 . . ?
O8 C27 C22 117.7(12) . . ?
O8 C27 C26 123.3(13) . . ?
C26 C27 C22 118.9(14) . . ?
C25 C28 H28A 109.2 . . ?
C25 C28 H28B 109.2 . . ?
H28A C28 H28B 107.9 . . ?
C29 C28 C25 112.2(9) . . ?
C29 C28 H28A 109.2 . . ?
C29 C28 H28B 109.2 . . ?
C30 C29 C28 119.4(10) . . ?
C34 C29 C28 121.6(12) . . ?
C34 C29 C30 119.0(10) . . ?
C29 C30 H30 120.0 . . ?
C31 C30 C29 120.0(11) . . ?
C31 C30 H30 120.0 . . ?
O9 C31 C30 122.1(11) . . ?
O9 C31 C32 114.6(11) . . ?
C30 C31 C32 123.0(12) . . ?
C31 C32 C33 115.9(10) . . ?
C31 C32 C35 123.1(11) . . ?
C33 C32 C35 120.9(10) . . ?
C32 C33 H33 118.7 . . ?
C32 C33 C34 122.6(10) . . ?
C34 C33 H33 118.7 . . ?
O10 C34 C33 119.6(9) . . ?
C29 C34 O10 121.1(10) . . ?
C29 C34 C33 119.2(11) . . ?
C2BA C35 H35A 109.7 . . ?
C2BA C35 H35B 109.7 . . ?
C32 C35 C2BA 109.8(8) . . ?
C32 C35 H35A 109.7 . . ?
C32 C35 H35B 109.7 . . ?
H35A C35 H35B 108.2 . . ?
O1 C36 H36A 109.5 . . ?
O1 C36 H36B 109.5 . . ?
O1 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
O2 C37 H37A 109.5 . . ?
O2 C37 H37B 109.5 . . ?
O2 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
O3 C38 H38A 109.5 . . ?
O3 C38 H38B 109.5 . . ?
O3 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
O4 C39 H39A 109.5 . . ?
O4 C39 H39B 109.5 . . ?
O4 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
O5 C40 H40A 109.5 . . ?
O5 C40 H40B 109.5 . . ?
O5 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
O6 C41 H41A 109.5 . . ?
O6 C41 H41B 109.5 . . ?
O6 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
O7 C42 H42A 109.5 . . ?
O7 C42 H42B 109.5 . . ?
O7 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
O9 C44 H44A 109.5 . . ?
O9 C44 H44B 109.5 . . ?
O9 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C54 N1 C48 156.9(18) . . ?
C54 N1 C56 105.6(17) . . ?
C56 N1 C48 95.0(11) . . ?
C54 N2 C55 108.7(16) . . ?
C54 N2 C57 128(2) . . ?
C55 N2 C57 121.1(16) . . ?
C65 N3 C64 124.6(16) . . ?
C65 N3 C66 106.5(14) . . ?
C66 N3 C64 128.5(14) . . ?
C65 N4 C67 106.4(14) . . ?
C65 N4 C68 130.6(15) . . ?
C67 N4 C68 122.8(16) . . ?
C46 C45 C50 115(2) . . ?
C46 C45 C51 122(2) . . ?
C50 C45 C51 123(3) . . ?
C45 C46 H46 117.7 . . ?
C45 C46 C47 125(2) . . ?
C47 C46 H46 117.7 . . ?
C46 C47 C52 121(2) . . ?
C48 C47 C46 114(2) . . ?
C48 C47 C52 124(2) . . ?
N1 C48 H48 99.3 . . ?
C47 C48 N1 102.3(14) . . ?
C47 C48 H48 99.3 . . ?
C49 C48 N1 128.1(16) . . ?
C49 C48 C47 121.7(19) . . ?
C49 C48 H48 99.3 . . ?
C48 C49 C50 120(2) . . ?
C48 C49 C53 118(2) . . ?
C50 C49 C53 121(2) . . ?
C45 C50 H50 118.2 . . ?
C49 C50 C45 124(2) . . ?
C49 C50 H50 118.2 . . ?
C45 C51 H51A 109.5 . . ?
C45 C51 H51B 109.5 . . ?
C45 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C47 C52 H52A 109.5 . . ?
C47 C52 H52B 109.5 . . ?
C47 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C49 C53 H53A 109.5 . . ?
C49 C53 H53B 109.5 . . ?
C49 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
N1 C54 H54 124.2 . . ?
N2 C54 N1 112(2) . . ?
N2 C54 H54 124.2 . . ?
N2 C55 H55 127.9 . . ?
C56 C55 N2 104.1(17) . . ?
C56 C55 H55 127.9 . . ?
N1 C56 H56 125.2 . . ?
C55 C56 N1 109.6(18) . . ?
C55 C56 H56 125.2 . . ?
N2 C57 H57 121.4 . . ?
N2 C57 C58 117.2(17) . . ?
C58 C57 H57 121.4 . . ?
C57 C58 H58 124.5 . . ?
C59 C58 C57 110.9(15) . . ?
C59 C58 H58 124.5 . . ?
C58 C59 H59A 109.8 . . ?
C58 C59 H59B 109.8 . . ?
C58 C59 C60 109.5(14) . . ?
H59A C59 H59B 108.2 . . ?
C60 C59 H59A 109.8 . . ?
C60 C59 H59B 109.8 . . ?
C59 C60 H60A 108.5 . . ?
C59 C60 H60B 108.5 . . ?
C59 C60 C61 115.2(13) . . ?
H60A C60 H60B 107.5 . . ?
C61 C60 H60A 108.5 . . ?
C61 C60 H60B 108.5 . . ?
C60 C61 H61A 109.0 . . ?
C60 C61 H61B 109.0 . . ?
H61A C61 H61B 107.8 . . ?
C62 C61 C60 112.9(12) . . ?
C62 C61 H61A 109.0 . . ?
C62 C61 H61B 109.0 . . ?
C61 C62 H62A 109.2 . . ?
C61 C62 H62B 109.2 . . ?
C61 C62 C63 112.0(12) . . ?
H62A C62 H62B 107.9 . . ?
C63 C62 H62A 109.2 . . ?
C63 C62 H62B 109.2 . . ?
C62 C63 H63A 109.0 . . ?
C62 C63 H63B 109.0 . . ?
H63A C63 H63B 107.8 . . ?
C64 C63 C62 113.0(12) . . ?
C64 C63 H63A 109.0 . . ?
C64 C63 H63B 109.0 . . ?
N3 C64 C63 114.1(14) . . ?
N3 C64 H64A 108.7 . . ?
N3 C64 H64B 108.7 . . ?
C63 C64 H64A 108.7 . . ?
C63 C64 H64B 108.7 . . ?
H64A C64 H64B 107.6 . . ?
N3 C65 N4 111.7(16) . . ?
N3 C65 H65 124.1 . . ?
N4 C65 H65 124.1 . . ?
N3 C66 H66 125.7 . . ?
C67 C66 N3 108.5(14) . . ?
C67 C66 H66 125.7 . . ?
N4 C67 H67 126.6 . . ?
C66 C67 N4 106.8(16) . . ?
C66 C67 H67 126.6 . . ?
N4 C68 H68A 108.4 . . ?
N4 C68 H68B 108.4 . . ?
H68A C68 H68B 107.5 . . ?
C69 C68 N4 115.5(14) . . ?
C69 C68 H68A 108.4 . . ?
C69 C68 H68B 108.4 . . ?
C68 C69 C74 121(2) . . ?
C70 C69 C68 120(2) . . ?
C70 C69 C74 119.2(18) . . ?
C69 C70 C77 120(2) . . ?
C71 C70 C69 121(2) . . ?
C71 C70 C77 119(3) . . ?
C70 C71 H71 120.5 . . ?
C70 C71 C72 119(3) . . ?
C72 C71 H71 120.5 . . ?
C71 C72 C76 114(3) . . ?
C73 C72 C71 120(2) . . ?
C73 C72 C76 126(3) . . ?
C72 C73 H73 118.8 . . ?
C74 C73 C72 122(3) . . ?
C74 C73 H73 118.8 . . ?
C69 C74 C75 122.9(19) . . ?
C73 C74 C69 118(3) . . ?
C73 C74 C75 118(2) . . ?
C74 C75 H75A 109.5 . . ?
C74 C75 H75B 109.5 . . ?
C74 C75 H75C 109.5 . . ?
H75A C75 H75B 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C72 C76 H76A 109.5 . . ?
C72 C76 H76B 109.5 . . ?
C72 C76 H76C 109.5 . . ?
H76A C76 H76B 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C70 C77 H77A 109.5 . . ?
C70 C77 H77B 109.5 . . ?
C70 C77 H77C 109.5 . . ?
H77A C77 H77B 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
O8 C43 H43A 109.5 . . ?
O8 C43 H43B 109.5 . . ?
O8 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
O8 C43A H43D 109.5 . . ?
O8 C43A H43E 109.5 . . ?
O8 C43A H43F 109.5 . . ?
H43D C43A H43E 109.5 . . ?
H43D C43A H43F 109.5 . . ?
H43E C43A H43F 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
O1 C7AA C4BA C5BA 178.3(10) . . . . ?
O1 C7AA C4BA C6BA -1.9(16) . . . . ?
O3 C0AA C11 C1AA 179.1(8) . . . . ?
O3 C0AA C11 C3BA -0.8(14) . . . . ?
O5 C17 C4AA C5AA 178.8(11) . . . . ?
O5 C17 C4AA C21 2.1(15) . . . . ?
O7 C24 C25 C26 -179.7(10) . . . . ?
O7 C24 C25 C28 3.5(15) . . . . ?
O9 C31 C32 C33 -179.8(9) . . . . ?
O9 C31 C32 C35 -3.5(15) . . . . ?
C2BA C6AA C7AA O1 -174.4(10) . . . . ?
C2BA C6AA C7AA C4BA 3.1(17) . . . . ?
C6AA C2BA C8AA O2 -178.7(9) . . . . ?
C6AA C2BA C8AA C5BA 4.2(14) . . . . ?
C6AA C2BA C35 C32 -92.1(13) . . . . ?
C6AA C7AA C4BA C5BA 0.7(16) . . . . ?
C6AA C7AA C4BA C6BA -179.5(10) . . . . ?
C7AA C4BA C5BA C8AA -2.0(16) . . . . ?
C7AA C4BA C6BA C9AA 92.0(13) . . . . ?
C3AA O10 C34 C29 96.5(12) . . . . ?
C3AA O10 C34 C33 -86.6(13) . . . . ?
C4BA C5BA C8AA O2 -177.4(9) . . . . ?
C4BA C5BA C8AA C2BA -0.5(15) . . . . ?
C4BA C6BA C9AA C0BA -98.3(13) . . . . ?
C4BA C6BA C9AA C13 81.2(13) . . . . ?
C5BA C4BA C6BA C9AA -88.2(12) . . . . ?
C8AA C2BA C6AA C7AA -5.5(16) . . . . ?
C8AA C2BA C35 C32 90.7(12) . . . . ?
C6BA C4BA C5BA C8AA 178.3(9) . . . . ?
C6BA C9AA C0BA C0AA 177.0(9) . . . . ?
C6BA C9AA C13 O4 2.5(15) . . . . ?
C6BA C9AA C13 C1AA -176.8(10) . . . . ?
C9AA C0BA C0AA O3 -176.9(9) . . . . ?
C9AA C0BA C0AA C11 0.1(14) . . . . ?
C0BA C9AA C13 O4 -177.9(9) . . . . ?
C0BA C9AA C13 C1AA 2.8(16) . . . . ?
C0BA C0AA C11 C1AA 2.2(14) . . . . ?
C0BA C0AA C11 C3BA -177.6(8) . . . . ?
C0AA C11 C1AA C13 -2.0(15) . . . . ?
C0AA C11 C3BA C2AA 97.1(12) . . . . ?
C11 C1AA C13 O4 -179.8(10) . . . . ?
C11 C1AA C13 C9AA -0.5(17) . . . . ?
C11 C3BA C2AA C16 -93.1(12) . . . . ?
C11 C3BA C2AA C20 86.0(13) . . . . ?
C1AA C11 C3BA C2AA -82.7(12) . . . . ?
C13 C9AA C0BA C0AA -2.6(14) . . . . ?
C3BA C11 C1AA C13 177.8(9) . . . . ?
C3BA C2AA C16 C17 176.7(9) . . . . ?
C3BA C2AA C20 O6 1.0(14) . . . . ?
C3BA C2AA C20 C5AA -177.3(10) . . . . ?
C2AA C16 C17 O5 -178.2(10) . . . . ?
C2AA C16 C17 C4AA 2.3(16) . . . . ?
C16 C2AA C20 O6 -179.9(9) . . . . ?
C16 C2AA C20 C5AA 1.9(15) . . . . ?
C16 C17 C4AA C5AA -1.7(16) . . . . ?
C16 C17 C4AA C21 -178.4(10) . . . . ?
C17 C4AA C5AA C20 1.3(17) . . . . ?
C17 C4AA C21 C22 91.2(13) . . . . ?
C4AA C5AA C20 O6 -179.4(11) . . . . ?
C4AA C5AA C20 C2AA -1.3(17) . . . . ?
C4AA C21 C22 C23 -84.5(14) . . . . ?
C4AA C21 C22 C27 94.7(14) . . . . ?
C5AA C4AA C21 C22 -85.5(15) . . . . ?
C20 C2AA C16 C17 -2.4(15) . . . . ?
C21 C4AA C5AA C20 178.0(10) . . . . ?
C21 C22 C23 C24 178.6(10) . . . . ?
C21 C22 C27 O8 2.1(18) . . . . ?
C21 C22 C27 C26 -179.6(11) . . . . ?
C22 C23 C24 O7 -179.4(10) . . . . ?
C22 C23 C24 C25 0.7(16) . . . . ?
C23 C22 C27 O8 -178.7(12) . . . . ?
C23 C22 C27 C26 -0.4(19) . . . . ?
C23 C24 C25 C26 0.1(15) . . . . ?
C23 C24 C25 C28 -176.7(10) . . . . ?
C24 C25 C26 C27 -1.1(17) . . . . ?
C24 C25 C28 C29 83.9(13) . . . . ?
C25 C26 C27 O8 179.4(13) . . . . ?
C25 C26 C27 C22 1.2(19) . . . . ?
C25 C28 C29 C30 -77.5(14) . . . . ?
C25 C28 C29 C34 100.2(13) . . . . ?
C26 C25 C28 C29 -92.8(14) . . . . ?
C27 C22 C23 C24 -0.6(17) . . . . ?
C28 C25 C26 C27 175.9(11) . . . . ?
C28 C29 C30 C31 -179.9(10) . . . . ?
C28 C29 C34 O10 -2.0(15) . . . . ?
C28 C29 C34 C33 -178.9(9) . . . . ?
C29 C30 C31 O9 -178.8(10) . . . . ?
C29 C30 C31 C32 -5.1(18) . . . . ?
C30 C29 C34 O10 175.7(9) . . . . ?
C30 C29 C34 C33 -1.1(15) . . . . ?
C30 C31 C32 C33 6.1(16) . . . . ?
C30 C31 C32 C35 -177.7(11) . . . . ?
C31 C32 C33 C34 -4.8(15) . . . . ?
C31 C32 C35 C2BA 81.3(14) . . . . ?
C32 C33 C34 O10 -174.4(9) . . . . ?
C32 C33 C34 C29 2.5(15) . . . . ?
C33 C32 C35 C2BA -102.6(12) . . . . ?
C34 C29 C30 C31 2.4(17) . . . . ?
C35 C2BA C6AA C7AA 177.3(10) . . . . ?
C35 C2BA C8AA O2 -1.4(13) . . . . ?
C35 C2BA C8AA C5BA -178.5(9) . . . . ?
C35 C32 C33 C34 178.9(9) . . . . ?
C36 O1 C7AA C6AA -1.2(18) . . . . ?
C36 O1 C7AA C4BA -178.8(12) . . . . ?
C37 O2 C8AA C2BA 173.5(9) . . . . ?
C37 O2 C8AA C5BA -9.6(14) . . . . ?
C38 O3 C0AA C0BA -91.0(12) . . . . ?
C38 O3 C0AA C11 91.9(13) . . . . ?
C39 O4 C13 C9AA -172.2(11) . . . . ?
C39 O4 C13 C1AA 7.1(17) . . . . ?
C40 O5 C17 C16 -6.1(18) . . . . ?
C40 O5 C17 C4AA 173.4(10) . . . . ?
C41 O6 C20 C2AA -174.6(13) . . . . ?
C41 O6 C20 C5AA 3(2) . . . . ?
C42 O7 C24 C23 -6.2(16) . . . . ?
C42 O7 C24 C25 173.6(10) . . . . ?
C44 O9 C31 C30 1.9(17) . . . . ?
C44 O9 C31 C32 -172.3(11) . . . . ?
N1 C48 C49 C50 141.3(15) . . . . ?
N1 C48 C49 C53 -34(2) . . . . ?
N2 C55 C56 N1 -6(3) . . . . ?
N2 C57 C58 C59 178.0(19) . . . . ?
N3 C66 C67 N4 -1(2) . . . . ?
N4 C68 C69 C70 109(2) . . . . ?
N4 C68 C69 C74 -68(2) . . . . ?
C45 C46 C47 C48 -6(3) . . . . ?
C45 C46 C47 C52 177(2) . . . . ?
C46 C45 C50 C49 -3(2) . . . . ?
C46 C47 C48 N1 -147.2(15) . . . . ?
C46 C47 C48 C49 4(3) . . . . ?
C47 C48 C49 C50 -2(3) . . . . ?
C47 C48 C49 C53 -177.8(17) . . . . ?
C48 N1 C54 N2 154(4) . . . . ?
C48 N1 C56 C55 -167(2) . . . . ?
C48 C49 C50 C45 1(3) . . . . ?
C50 C45 C46 C47 6(3) . . . . ?
C51 C45 C46 C47 -175(2) . . . . ?
C51 C45 C50 C49 177.7(18) . . . . ?
C52 C47 C48 N1 30(3) . . . . ?
C52 C47 C48 C49 -179(2) . . . . ?
C53 C49 C50 C45 177.0(16) . . . . ?
C54 N1 C56 C55 3(3) . . . . ?
C54 N2 C55 C56 7(3) . . . . ?
C54 N2 C57 C58 83(3) . . . . ?
C55 N2 C54 N1 -6(3) . . . . ?
C55 N2 C57 C58 -76(3) . . . . ?
C56 N1 C54 N2 2(3) . . . . ?
C57 N2 C54 N1 -167(3) . . . . ?
C57 N2 C55 C56 170(2) . . . . ?
C57 C58 C59 C60 -165.6(17) . . . . ?
C58 C59 C60 C61 178.5(15) . . . . ?
C59 C60 C61 C62 -173.6(14) . . . . ?
C60 C61 C62 C63 -174.9(12) . . . . ?
C61 C62 C63 C64 178.2(13) . . . . ?
C62 C63 C64 N3 -175.6(14) . . . . ?
C64 N3 C65 N4 170.8(17) . . . . ?
C64 N3 C66 C67 -170.6(19) . . . . ?
C65 N3 C64 C63 -103(2) . . . . ?
C65 N3 C66 C67 2(2) . . . . ?
C65 N4 C67 C66 0(2) . . . . ?
C65 N4 C68 C69 133(2) . . . . ?
C66 N3 C64 C63 69(2) . . . . ?
C66 N3 C65 N4 -2(2) . . . . ?
C67 N4 C65 N3 2(2) . . . . ?
C67 N4 C68 C69 -53(3) . . . . ?
C68 N4 C65 N3 176.6(17) . . . . ?
C68 N4 C67 C66 -175.6(17) . . . . ?
C68 C69 C70 C71 -179.8(16) . . . . ?
C68 C69 C70 C77 7(3) . . . . ?
C68 C69 C74 C73 170.3(18) . . . . ?
C68 C69 C74 C75 1(2) . . . . ?
C69 C70 C71 C72 7(3) . . . . ?
C70 C69 C74 C73 -7(3) . . . . ?
C70 C69 C74 C75 -176.1(16) . . . . ?
C70 C71 C72 C73 -2(3) . . . . ?
C70 C71 C72 C76 176(2) . . . . ?
C71 C72 C73 C74 -8(4) . . . . ?
C72 C73 C74 C69 12(3) . . . . ?
C72 C73 C74 C75 -178(2) . . . . ?
C74 C69 C70 C71 -3(3) . . . . ?
C74 C69 C70 C77 -176.3(17) . . . . ?
C76 C72 C73 C74 174(2) . . . . ?
C77 C70 C71 C72 -179.6(19) . . . . ?
C43 O8 C27 C22 -178(3) . . . . ?
C43 O8 C27 C26 4(3) . . . . ?
C43A O8 C27 C22 -147(3) . . . . ?
C43A O8 C27 C26 35(4) . . . . ?

_olex2_exptl_crystal_mounting_method 'in fomblin film on a micromount'
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.776
_oxdiff_exptl_absorpt_empirical_full_min 0.147
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.530(17)
2 0.470(17)

####################################################################### 
# 
# 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_agpeli
_database_code_depnum_ccdc_archive 'CCDC 1553408'
_audit_update_record             
;
2017-05-31 deposited with the CCDC.
2018-10-31 downloaded from the CCDC.
;
_audit_creation_date             2017-02-16
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H38 Ag2 Br2 N4, C45 H50 O10, 2(C H Cl3)'
_chemical_formula_sum            'C77 H90 Ag2 Br2 Cl6 N4 O10'
_chemical_formula_weight         1819.78
_chemical_melting_point          ?
_chemical_oxdiff_formula         C79H94N4O10Ag2Br2
_chemical_oxdiff_usercomment     
'AGPELI #16872 MM-410 FOMBLIN ON MICROMOUNT FOR PL/NRC'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag 0.1306 4.2820 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   12.5204(10)
_cell_length_b                   16.9379(8)
_cell_length_c                   19.2586(7)
_cell_angle_alpha                77.409(4)
_cell_angle_beta                 80.515(5)
_cell_angle_gamma                80.739(5)
_cell_volume                     3898.2(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8371
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      73.1390
_cell_measurement_theta_min      3.9480
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    7.601
_exptl_absorpt_correction_T_max  0.856
_exptl_absorpt_correction_T_min  0.709
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.550
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1852
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
5 5 2 0.0459
-5 -5 -2 0.0119
-2 3 5 0.0424
2 -3 -5 0.0054
0 5 -2 0.0161
0 -5 2 0.0161
-4 -9 -9 0.0137

_exptl_crystal_size_max          0.092
_exptl_crystal_size_mid          0.053
_exptl_crystal_size_min          0.032
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
5.0202 5.0004 2.0441 0.0433 0.2034 -0.6841
-5.0202 -5.0004 -2.0441 -0.0433 -0.2034 0.6841
-1.9839 2.9889 4.9967 0.0106 -0.5492 -0.1033
1.9839 -2.9889 -4.9967 -0.0106 0.5492 0.1033
0.0086 5.0145 -1.9580 0.4755 -0.0312 -0.2264
-0.0086 -5.0145 1.9580 -0.4755 0.0312 0.2264
-4.0436 -8.9841 -9.0439 0.0292 0.3947 0.9552

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.2027
_diffrn_reflns_av_unetI/netI     0.1838
_diffrn_reflns_Laue_measured_fraction_full 0.966
_diffrn_reflns_Laue_measured_fraction_max 0.899
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            53950
_diffrn_reflns_point_group_measured_fraction_full 0.966
_diffrn_reflns_point_group_measured_fraction_max 0.899
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         81.746
_diffrn_reflns_theta_min         3.610
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120(2)
_diffrn_crystal_treatment        'flash frozen in gaseous N2'
_diffrn_detector                 CCD
_diffrn_detector_area_resol_mean 28.5714
_diffrn_detector_type            'Rigaku Saturn724+'
_diffrn_measured_fraction_theta_full 0.966
_diffrn_measured_fraction_theta_max 0.899
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -23.00  89.00   1.00    4.00    --    0.00  38.00 150.00  112
  2  ω    -33.00  33.00   1.00    4.00    --    0.00 -82.00   0.00   66
  3  ω    -33.00  33.00   1.00    4.00    --    0.00 -82.00-120.00   66
  4  ω    -46.00  31.00   1.00    4.00    --    0.00 -77.00-180.00   77
  5  ω     12.00 134.00   1.00   16.00    --  101.10 -82.00   0.00  122
  6  ω     12.00  69.00   1.00   16.00    --  101.10 -30.00 -30.00   57
  7  ω     12.00 128.00   1.00   16.00    --  101.10 -61.00-120.00  116
  8  ω     12.00 134.00   1.00   16.00    --  101.10 -82.00 150.00  122
  9  ω     64.00 190.00   1.00   16.00    --  101.10  15.00-150.00  126
 10  ω     12.00 134.00   1.00   16.00    --  101.10 -82.00 120.00  122
 11  ω     12.00 134.00   1.00   16.00    --  101.10 -82.00  60.00  122
 12  ω     12.00 134.00   1.00   16.00    --  101.10 -82.00  30.00  122
 13  ω     12.00 134.00   1.00   16.00    --  101.10 -82.00-180.00  122
 14  ω     12.00 132.00   1.00   16.00    --  101.10 -77.00  60.00  120
 15  ω     12.00 132.00   1.00   16.00    --  101.10 -77.00 150.00  120
 16  ω     12.00 134.00   1.00   16.00    --  101.10 -82.00-150.00  122
 17  ω     12.00  69.00   1.00   16.00    --  101.10 -30.00  30.00   57
 18  ω     12.00 134.00   1.00   16.00    --  101.10 -82.00 -30.00  122
 19  ω     12.00  69.00   1.00   16.00    --  101.10 -30.00 -90.00   57
 20  ω     12.00  69.00   1.00   16.00    --  101.10 -30.00 -60.00   57
 21  ω     12.00 134.00   1.00   16.00    --  101.10 -82.00 -60.00  122
 22  ω     12.00  69.00   1.00   16.00    --  101.10 -30.00  60.00   57
 23  ω     12.00 132.00   1.00   16.00    --  101.10 -77.00 -90.00  120
 24  ω     12.00 134.00   1.00   16.00    --  101.10 -82.00  90.00  122
 25  ω     12.00 134.00   1.00   16.00    --  101.10 -82.00 -90.00  122
 26  ω     12.00  77.00   1.00   16.00    --  101.10 -45.00-180.00   65
 27  ω     12.00 132.00   1.00   16.00    --  101.10 -77.00   0.00  120
 28  ω     64.00 190.00   1.00   16.00    --  101.10  15.00 120.00  126
 29  ω    -33.00  33.00   1.00    4.00    --    0.00 -82.00 -60.00   66
 30  ω    -33.00  33.00   1.00    4.00    --    0.00 -82.00  60.00   66
 31  ω    -89.00  23.00   1.00    4.00    --    0.00 -38.00-150.00  112
 32  ω    -33.00  33.00   1.00    4.00    --    0.00 -82.00 120.00   66
 33  ω     75.00 190.00   1.00   16.00    --  101.10  61.00  90.00  115
 34  ω     78.00 190.00   1.00   16.00    --  101.10  45.00  30.00  112
 35  ω     77.00 190.00   1.00   16.00    --  101.10  30.00 -90.00  113
 36  ω     78.00 190.00   1.00   16.00    --  101.10  45.00-150.00  112
 37  ω     64.00 190.00   1.00   16.00    --  101.10  15.00   0.00  126
 38  ω     75.00 190.00   1.00   16.00    --  101.10  61.00 -90.00  115
 39  ω     75.00 190.00   1.00   16.00    --  101.10  61.00 -30.00  115
 40  ω     73.00 190.00   1.00   16.00    --  101.10  67.00 -13.00  117
 41  ω     75.00 190.00   1.00   16.00    --  101.10  61.00  60.00  115
 42  ω     78.00 190.00   1.00   16.00    --  101.10  45.00-180.00  112
 43  ω     75.00 190.00   1.00   16.00    --  101.10  61.00-150.00  115
 44  ω     75.00 190.00   1.00   16.00    --  101.10  61.00 -60.00  115
 45  ω     75.00 190.00   1.00   16.00    --  101.10  61.00  30.00  115
 46  ω     75.00 184.00   1.00   16.00    --  101.10  61.00-120.00  109
 47  ω     75.00 190.00   1.00   16.00    --  101.10  61.00 120.00  115
;
_diffrn_measurement_device       'AFC12 (Right): Kappa 3 circle'
_diffrn_measurement_device_type  'Rigaku Saturn724+ (2x2 bin mode)'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_measurement_specimen_support 'Mitegen 50um'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0403000000
_diffrn_orient_matrix_UB_12      0.0725318000
_diffrn_orient_matrix_UB_13      -0.0572656000
_diffrn_orient_matrix_UB_21      0.0918108000
_diffrn_orient_matrix_UB_22      -0.0284220000
_diffrn_orient_matrix_UB_23      -0.0564528000
_diffrn_orient_matrix_UB_31      -0.0760001000
_diffrn_orient_matrix_UB_32      -0.0525891000
_diffrn_orient_matrix_UB_33      -0.0193920000
_diffrn_radiation_collimation    0.3
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating Anode'
_diffrn_source_current           24.0
_diffrn_source_power             1.2
_diffrn_source_target            Mo
_diffrn_source_type              'Rotating Anode'
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6972
_reflns_number_total             15508
_reflns_odcompleteness_completeness 96.74
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     67.13
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)'
_computing_data_collection       'CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.203
_refine_diff_density_min         -1.434
_refine_diff_density_rms         0.152
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     926
_refine_ls_number_reflns         15508
_refine_ls_number_restraints     1401
_refine_ls_R_factor_all          0.1889
_refine_ls_R_factor_gt           0.0860
_refine_ls_restrained_S_all      1.017
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2181
_refine_ls_wR_factor_ref         0.2767
_refine_special_details          
'Enhanced rigid bond and similarity restraints were applied to the thermal parameters of all atoms. Chemically equivalent bonds of the two chloroform molecules were restrained to be approximately equal.'
_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
 Cl5C-C2C \\sim Cl4C-C2C \\sim Cl6C-C2C \\sim Cl2C-C1C \\sim Cl1C-C1C \\sim
Cl3C-C1C
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08
4. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5.a Ternary CH refined with riding coordinates:
 C2C(H2C), C1C(H1C)
5.b Secondary CH2 refined with riding coordinates:
 C7A(H7AA,H7AB), C10B(H10B,H10C), C14A(H14A,H14B), C14B(H14C,H14D), C15B(H15A,
 H15B), C16B(H16A,H16B), C17B(H17B,H17C), C21A(H21A,H21B), C21B(H21C,H21D),
 C28A(H28A,H28B), C35A(H35A,H35B)
5.c Aromatic/amide H refined with riding coordinates:
 C2B(H2B), C3A(H3A), C6A(H6A), C6B(H6B), C10A(H10A), C12B(H12B), C13A(H13A),
 C13B(H13B), C17A(H17A), C19B(H19B), C20A(H20A), C20B(H20B), C24A(H24A),
 C24B(H24B), C26B(H26B), C27A(H27A), C31A(H31A), C34A(H34A)
5.d Idealised Me refined as rotating group:
 C7B(H7BA,H7BB,H7BC), C8B(H8BA,H8BB,H8BC), C9B(H9BA,H9BB,H9BC), C28B(H28C,H28D,
 H28E), C29B(H29A,H29B,H29C), C30B(H30A,H30B,H30C), C36A(H36A,H36B,H36C),
 C37A(H37A,H37B,H37C), C38A(H38A,H38B,H38C), C39A(H39A,H39B,H39C), C40A(H40A,
 H40B,H40C), C41A(H41A,H41B,H41C), C42A(H42A,H42B,H42C), C43A(H43A,H43B,H43C),
 C44A(H44A,H44B,H44C), C45A(H45A,H45B,H45C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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
Ag1B Ag 0.00079(6) 0.44062(4) 0.42401(3) 0.0603(2) Uani 1 1 d . U . . .
Ag2B Ag 0.51330(7) 0.06849(5) 0.07515(4) 0.0724(3) Uani 1 1 d . U . . .
Br1B Br -0.08706(10) 0.41372(7) 0.55318(6) 0.0708(4) Uani 1 1 d . U . . .
Br2B Br 0.58204(12) 0.10825(9) -0.05500(7) 0.0934(4) Uani 1 1 d . U . . .
O1A O 0.6176(5) 0.1828(4) 0.3320(3) 0.0607(16) Uani 1 1 d . U . . .
O2A O 0.2436(5) 0.2828(3) 0.5036(3) 0.0529(15) Uani 1 1 d . U . . .
O3A O 0.3228(5) -0.0332(3) 0.4701(3) 0.0531(15) Uani 1 1 d . U . . .
O4A O -0.0541(5) 0.1790(4) 0.4276(3) 0.0582(16) Uani 1 1 d . U . . .
O5A O 0.1285(6) -0.0174(4) 0.2600(3) 0.0612(16) Uani 1 1 d . U . . .
O6A O -0.0872(5) 0.2907(4) 0.1713(3) 0.0615(16) Uani 1 1 d . U . . .
O7A O 0.2746(5) 0.1484(4) 0.0521(3) 0.0596(16) Uani 1 1 d . U . . .
O8A O 0.1911(6) 0.4841(4) 0.0197(3) 0.0690(18) Uani 1 1 d . U . . .
O9A O 0.5841(6) 0.2861(5) 0.0708(3) 0.0734(19) Uani 1 1 d . U . . .
O10A O 0.3803(6) 0.4660(4) 0.2731(3) 0.0691(18) Uani 1 1 d . U . . .
N1B N -0.0033(6) 0.5070(4) 0.2650(3) 0.0453(15) Uani 1 1 d . U . . .
N2B N 0.0940(6) 0.3921(4) 0.2717(3) 0.0500(17) Uani 1 1 d . U . . .
N3B N 0.4124(6) 0.0754(4) 0.2345(4) 0.0492(16) Uani 1 1 d . U . . .
N4B N 0.5252(6) -0.0322(5) 0.2273(4) 0.0555(18) Uani 1 1 d . U . . .
C1A C 0.4885(7) 0.2854(5) 0.3669(4) 0.0488(19) Uani 1 1 d . U . . .
C1B C -0.3719(8) 0.6275(6) 0.1852(5) 0.058(2) Uani 1 1 d . U . . .
C2A C 0.5241(8) 0.2032(6) 0.3756(5) 0.0523(19) Uani 1 1 d . U . . .
C2B C -0.3589(8) 0.5673(6) 0.2467(5) 0.056(2) Uani 1 1 d . U . . .
H2B H -0.4163 0.5352 0.2668 0.067 Uiso 1 1 calc R . . . .
C3A C 0.4640(7) 0.1479(5) 0.4247(4) 0.0471(19) Uani 1 1 d . U . . .
H3A H 0.4883 0.0911 0.4295 0.056 Uiso 1 1 calc R . . . .
C3B C -0.2636(8) 0.5526(5) 0.2798(4) 0.0484(19) Uani 1 1 d . U . . .
C4A C 0.3688(8) 0.1742(5) 0.4671(4) 0.0479(19) Uani 1 1 d . U . . .
C4B C -0.1771(7) 0.5979(5) 0.2475(4) 0.0465(18) Uani 1 1 d . U . . .
C5A C 0.3364(7) 0.2579(5) 0.4602(4) 0.0464(18) Uani 1 1 d . U . . .
C5B C -0.1879(8) 0.6571(5) 0.1855(4) 0.050(2) Uani 1 1 d . U . . .
C6A C 0.3962(7) 0.3123(5) 0.4098(4) 0.0463(19) Uani 1 1 d . U . . .
H6A H 0.3729 0.3692 0.4049 0.056 Uiso 1 1 calc R . . . .
C6B C -0.2851(8) 0.6709(6) 0.1553(5) 0.057(2) Uani 1 1 d . U . . .
H6B H -0.2917 0.7114 0.1130 0.069 Uiso 1 1 calc R . . . .
C7A C 0.3035(7) 0.1124(5) 0.5197(4) 0.050(2) Uani 1 1 d . U . . .
H7AA H 0.3533 0.0626 0.5362 0.060 Uiso 1 1 calc R . . . .
H7AB H 0.2694 0.1358 0.5622 0.060 Uiso 1 1 calc R . . . .
C7B C -0.4774(8) 0.6446(7) 0.1551(5) 0.073(3) Uani 1 1 d . U . . .
H7BA H -0.4922 0.5952 0.1416 0.109 Uiso 1 1 calc GR . . . .
H7BB H -0.4729 0.6885 0.1126 0.109 Uiso 1 1 calc GR . . . .
H7BC H -0.5364 0.6611 0.1913 0.109 Uiso 1 1 calc GR . . . .
C8A C 0.2151(8) 0.0902(5) 0.4847(4) 0.0484(19) Uani 1 1 d . U . . .
C8B C -0.2572(8) 0.4898(6) 0.3472(5) 0.058(2) Uani 1 1 d . U . . .
H8BA H -0.1999 0.4450 0.3383 0.087 Uiso 1 1 calc GR . . . .
H8BB H -0.3275 0.4686 0.3626 0.087 Uiso 1 1 calc GR . . . .
H8BC H -0.2400 0.5144 0.3848 0.087 Uiso 1 1 calc GR . . . .
C9A C 0.2281(8) 0.0194(5) 0.4583(4) 0.0480(18) Uani 1 1 d . U . . .
C9B C -0.1014(8) 0.7110(6) 0.1498(5) 0.063(3) Uani 1 1 d . U . . .
H9BA H -0.0930 0.7468 0.1817 0.094 Uiso 1 1 calc GR . . . .
H9BB H -0.1231 0.7442 0.1047 0.094 Uiso 1 1 calc GR . . . .
H9BC H -0.0318 0.6769 0.1397 0.094 Uiso 1 1 calc GR . . . .
C10A C 0.1494(7) 0.0042(5) 0.4211(4) 0.0494(19) Uani 1 1 d . U . . .
H10A H 0.1598 -0.0451 0.4034 0.059 Uiso 1 1 calc R . . . .
C10B C -0.0754(8) 0.5813(5) 0.2822(4) 0.0518(19) Uani 1 1 d . U . . .
H10B H -0.0347 0.6289 0.2660 0.062 Uiso 1 1 calc R . . . .
H10C H -0.0956 0.5742 0.3349 0.062 Uiso 1 1 calc R . . . .
C11A C 0.0566(8) 0.0590(5) 0.4094(4) 0.0482(19) Uani 1 1 d . U . . .
C11B C 0.0346(8) 0.4442(5) 0.3125(4) 0.0480(19) Uani 1 1 d . U . . .
C12A C 0.0416(8) 0.1285(5) 0.4386(5) 0.0500(19) Uani 1 1 d . U . . .
C12B C 0.0269(7) 0.4963(6) 0.1946(5) 0.053(2) Uani 1 1 d . U . . .
H12B H 0.0074 0.5322 0.1521 0.063 Uiso 1 1 calc R . . . .
C13A C 0.1196(7) 0.1433(6) 0.4755(4) 0.0505(19) Uani 1 1 d . U . . .
H13A H 0.1076 0.1912 0.4952 0.061 Uiso 1 1 calc R . . . .
C13B C 0.0912(8) 0.4222(6) 0.2005(4) 0.055(2) Uani 1 1 d . U . . .
H13B H 0.1270 0.3967 0.1621 0.066 Uiso 1 1 calc R . . . .
C14A C -0.0238(8) 0.0460(6) 0.3630(4) 0.057(2) Uani 1 1 d . U . . .
H14A H -0.0193 -0.0130 0.3637 0.068 Uiso 1 1 calc R . . . .
H14B H -0.0989 0.0651 0.3836 0.068 Uiso 1 1 calc R . . . .
C14B C 0.1504(9) 0.3119(6) 0.3028(5) 0.064(2) Uani 1 1 d . U . . .
H14C H 0.0957 0.2764 0.3298 0.077 Uiso 1 1 calc R . . . .
H14D H 0.1976 0.3190 0.3369 0.077 Uiso 1 1 calc R . . . .
C15A C -0.0022(7) 0.0904(5) 0.2871(4) 0.0484(19) Uani 1 1 d . U . . .
C15B C 0.2187(8) 0.2717(5) 0.2452(5) 0.053(2) Uani 1 1 d . U . . .
H15A H 0.2711 0.3086 0.2172 0.063 Uiso 1 1 calc R . . . .
H15B H 0.1707 0.2635 0.2121 0.063 Uiso 1 1 calc R . . . .
C16A C 0.0713(8) 0.0579(6) 0.2359(5) 0.053(2) Uani 1 1 d . U . . .
C16B C 0.2819(7) 0.1898(5) 0.2744(4) 0.051(2) Uani 1 1 d . U . . .
H16A H 0.3307 0.1973 0.3074 0.061 Uiso 1 1 calc R . . . .
H16B H 0.2303 0.1520 0.3019 0.061 Uiso 1 1 calc R . . . .
C17A C 0.0834(8) 0.0998(6) 0.1646(5) 0.054(2) Uani 1 1 d . U . . .
H17A H 0.1305 0.0743 0.1296 0.065 Uiso 1 1 calc R . . . .
C17B C 0.3477(9) 0.1542(6) 0.2145(5) 0.065(3) Uani 1 1 d . U . . .
H17B H 0.2975 0.1485 0.1817 0.078 Uiso 1 1 calc R . . . .
H17C H 0.3976 0.1934 0.1873 0.078 Uiso 1 1 calc R . . . .
C18A C 0.0304(8) 0.1756(6) 0.1436(5) 0.054(2) Uani 1 1 d . U . . .
C18B C 0.4825(7) 0.0361(6) 0.1877(4) 0.0500(19) Uani 1 1 d . U . . .
C19A C -0.0391(8) 0.2118(6) 0.1950(5) 0.055(2) Uani 1 1 d . U . . .
C19B C 0.4115(8) 0.0306(6) 0.3040(5) 0.057(2) Uani 1 1 d . U . . .
H19B H 0.3698 0.0448 0.3465 0.069 Uiso 1 1 calc R . . . .
C20A C -0.0569(8) 0.1677(6) 0.2659(5) 0.054(2) Uani 1 1 d . U . . .
H20A H -0.1077 0.1917 0.3003 0.064 Uiso 1 1 calc R . . . .
C20B C 0.4826(8) -0.0377(6) 0.2986(5) 0.059(2) Uani 1 1 d . U . . .
H20B H 0.4999 -0.0814 0.3369 0.071 Uiso 1 1 calc R . . . .
C21A C 0.0492(8) 0.2201(6) 0.0646(5) 0.061(2) Uani 1 1 d . U . . .
H21A H 0.0622 0.1793 0.0334 0.073 Uiso 1 1 calc R . . . .
H21B H -0.0179 0.2571 0.0531 0.073 Uiso 1 1 calc R . . . .
C21B C 0.6058(8) -0.0953(6) 0.1985(5) 0.066(2) Uani 1 1 d . U . . .
H21C H 0.5699 -0.1444 0.2023 0.079 Uiso 1 1 calc R . . . .
H21D H 0.6289 -0.0746 0.1469 0.079 Uiso 1 1 calc R . . . .
C22A C 0.1447(8) 0.2693(6) 0.0477(4) 0.0517(19) Uani 1 1 d . U . . .
C22B C 0.7040(8) -0.1192(6) 0.2356(5) 0.056(2) Uani 1 1 d . U . . .
C23A C 0.2511(8) 0.2338(6) 0.0441(4) 0.055(2) Uani 1 1 d . U . . .
C23B C 0.7914(8) -0.0724(6) 0.2143(5) 0.058(2) Uani 1 1 d . U . . .
C24A C 0.3384(8) 0.2781(6) 0.0362(4) 0.057(2) Uani 1 1 d . U . . .
H24A H 0.4107 0.2503 0.0352 0.068 Uiso 1 1 calc R . . . .
C24B C 0.8856(9) -0.0962(6) 0.2481(5) 0.060(2) Uani 1 1 d . U . . .
H24B H 0.9425 -0.0627 0.2352 0.072 Uiso 1 1 calc R . . . .
C25A C 0.3213(9) 0.3618(6) 0.0298(4) 0.057(2) Uani 1 1 d . U . . .
C25B C 0.8988(9) -0.1670(6) 0.3000(5) 0.058(2) Uani 1 1 d . U . . .
C26A C 0.2151(9) 0.3986(6) 0.0281(4) 0.059(2) Uani 1 1 d . U . . .
C26B C 0.8105(9) -0.2124(6) 0.3207(5) 0.061(2) Uani 1 1 d . U . . .
H26B H 0.8165 -0.2603 0.3569 0.074 Uiso 1 1 calc R . . . .
C27A C 0.1270(9) 0.3543(6) 0.0379(4) 0.059(2) Uani 1 1 d . U . . .
H27A H 0.0548 0.3821 0.0378 0.071 Uiso 1 1 calc R . . . .
C27B C 0.7153(8) -0.1899(5) 0.2901(5) 0.056(2) Uani 1 1 d . U . . .
C28A C 0.4155(9) 0.4091(6) 0.0287(5) 0.067(3) Uani 1 1 d . U . . .
H28A H 0.4773 0.3926 -0.0067 0.080 Uiso 1 1 calc R . . . .
H28B H 0.3920 0.4681 0.0133 0.080 Uiso 1 1 calc R . . . .
C28B C 0.7841(9) 0.0036(6) 0.1587(6) 0.075(3) Uani 1 1 d . U . . .
H28C H 0.7822 -0.0100 0.1120 0.112 Uiso 1 1 calc GR . . . .
H28D H 0.8479 0.0315 0.1559 0.112 Uiso 1 1 calc GR . . . .
H28E H 0.7175 0.0395 0.1714 0.112 Uiso 1 1 calc GR . . . .
C29A C 0.4530(8) 0.3938(6) 0.1012(5) 0.057(2) Uani 1 1 d . U . . .
C29B C 0.9996(10) -0.1918(7) 0.3356(6) 0.084(3) Uani 1 1 d . U . . .
H29A H 0.9955 -0.1610 0.3737 0.126 Uiso 1 1 calc GR . . . .
H29B H 1.0637 -0.1803 0.3001 0.126 Uiso 1 1 calc GR . . . .
H29C H 1.0058 -0.2503 0.3563 0.126 Uiso 1 1 calc GR . . . .
C30A C 0.5344(8) 0.3329(6) 0.1214(5) 0.059(2) Uani 1 1 d . U . . .
C30B C 0.6239(9) -0.2428(6) 0.3186(6) 0.075(3) Uani 1 1 d . U . . .
H30A H 0.5902 -0.2331 0.3662 0.113 Uiso 1 1 calc GR . . . .
H30B H 0.6540 -0.3004 0.3222 0.113 Uiso 1 1 calc GR . . . .
H30C H 0.5687 -0.2289 0.2857 0.113 Uiso 1 1 calc GR . . . .
C31A C 0.5665(8) 0.3192(6) 0.1891(5) 0.057(2) Uani 1 1 d . U . . .
H31A H 0.6251 0.2781 0.2014 0.069 Uiso 1 1 calc R . . . .
C32A C 0.5134(8) 0.3654(6) 0.2386(5) 0.0510(19) Uani 1 1 d . U . . .
C33A C 0.4300(8) 0.4254(6) 0.2208(5) 0.053(2) Uani 1 1 d . U . . .
C34A C 0.3991(8) 0.4398(6) 0.1522(5) 0.057(2) Uani 1 1 d . U . . .
H34A H 0.3407 0.4812 0.1398 0.068 Uiso 1 1 calc R . . . .
C35A C 0.5486(8) 0.3485(6) 0.3131(4) 0.053(2) Uani 1 1 d . U . . .
H35A H 0.6279 0.3294 0.3092 0.064 Uiso 1 1 calc R . . . .
H35B H 0.5359 0.4001 0.3312 0.064 Uiso 1 1 calc R . . . .
C36A C 0.6610(9) 0.0988(6) 0.3412(6) 0.070(3) Uani 1 1 d . U . . .
H36A H 0.7230 0.0912 0.3039 0.105 Uiso 1 1 calc GR . . . .
H36B H 0.6044 0.0667 0.3376 0.105 Uiso 1 1 calc GR . . . .
H36C H 0.6856 0.0806 0.3886 0.105 Uiso 1 1 calc GR . . . .
C37A C 0.2260(8) 0.3656(5) 0.5066(5) 0.058(2) Uani 1 1 d . U . . .
H37A H 0.2240 0.3982 0.4581 0.087 Uiso 1 1 calc GR . . . .
H37B H 0.2854 0.3789 0.5276 0.087 Uiso 1 1 calc GR . . . .
H37C H 0.1563 0.3776 0.5364 0.087 Uiso 1 1 calc GR . . . .
C38A C 0.3217(9) -0.1154(5) 0.4634(5) 0.067(3) Uani 1 1 d . U . . .
H38A H 0.3073 -0.1160 0.4151 0.100 Uiso 1 1 calc GR . . . .
H38B H 0.2644 -0.1394 0.4990 0.100 Uiso 1 1 calc GR . . . .
H38C H 0.3927 -0.1471 0.4716 0.100 Uiso 1 1 calc GR . . . .
C39A C -0.0835(9) 0.2451(6) 0.4649(6) 0.075(3) Uani 1 1 d . U . . .
H39A H -0.0285 0.2828 0.4497 0.113 Uiso 1 1 calc GR . . . .
H39B H -0.0874 0.2239 0.5167 0.113 Uiso 1 1 calc GR . . . .
H39C H -0.1549 0.2740 0.4538 0.113 Uiso 1 1 calc GR . . . .
C40A C 0.2106(9) -0.0502(7) 0.2105(5) 0.071(3) Uani 1 1 d . U . . .
H40A H 0.1769 -0.0630 0.1725 0.106 Uiso 1 1 calc GR . . . .
H40B H 0.2504 -0.1001 0.2355 0.106 Uiso 1 1 calc GR . . . .
H40C H 0.2614 -0.0103 0.1893 0.106 Uiso 1 1 calc GR . . . .
C41A C -0.1496(8) 0.3324(7) 0.2245(6) 0.073(3) Uani 1 1 d . U . . .
H41A H -0.1703 0.3896 0.2027 0.109 Uiso 1 1 calc GR . . . .
H41B H -0.1059 0.3296 0.2630 0.109 Uiso 1 1 calc GR . . . .
H41C H -0.2156 0.3066 0.2445 0.109 Uiso 1 1 calc GR . . . .
C42A C 0.2835(9) 0.1196(6) -0.0138(5) 0.071(3) Uani 1 1 d . U . . .
H42A H 0.2255 0.1497 -0.0414 0.106 Uiso 1 1 calc GR . . . .
H42B H 0.2763 0.0613 -0.0029 0.106 Uiso 1 1 calc GR . . . .
H42C H 0.3548 0.1283 -0.0419 0.106 Uiso 1 1 calc GR . . . .
C43A C 0.1940(11) 0.5254(7) -0.0542(6) 0.095(4) Uani 1 1 d . U . . .
H43A H 0.2642 0.5083 -0.0813 0.143 Uiso 1 1 calc GR . . . .
H43B H 0.1854 0.5845 -0.0569 0.143 Uiso 1 1 calc GR . . . .
H43C H 0.1345 0.5115 -0.0747 0.143 Uiso 1 1 calc GR . . . .
C44A C 0.6693(10) 0.2233(7) 0.0925(6) 0.086(3) Uani 1 1 d . U . . .
H44A H 0.6925 0.1905 0.0552 0.129 Uiso 1 1 calc GR . . . .
H44B H 0.6426 0.1883 0.1376 0.129 Uiso 1 1 calc GR . . . .
H44C H 0.7314 0.2479 0.0996 0.129 Uiso 1 1 calc GR . . . .
C45A C 0.2914(9) 0.5287(7) 0.2578(6) 0.074(3) Uani 1 1 d . U . . .
H45A H 0.3140 0.5676 0.2141 0.110 Uiso 1 1 calc GR . . . .
H45B H 0.2700 0.5572 0.2981 0.110 Uiso 1 1 calc GR . . . .
H45C H 0.2293 0.5042 0.2505 0.110 Uiso 1 1 calc GR . . . .
Cl4C Cl 0.1862(3) 0.7357(2) 0.19665(19) 0.1152(12) Uani 1 1 d D U . . .
Cl5C Cl 0.1167(3) 0.8299(3) 0.0648(2) 0.1141(12) Uani 1 1 d D U . . .
Cl6C Cl 0.2122(3) 0.65490(19) 0.07242(15) 0.0851(9) Uani 1 1 d D U . . .
C2C C 0.2160(11) 0.7482(6) 0.1020(5) 0.115(4) Uani 1 1 d D U . . .
H2C H 0.2906 0.7651 0.0866 0.138 Uiso 1 1 calc R . . . .
Cl1C Cl 0.4123(3) 0.67000(16) 0.49497(14) 0.0779(8) Uani 1 1 d D U . . .
Cl2C Cl 0.3360(3) 0.7094(2) 0.35448(17) 0.1130(12) Uani 1 1 d D U . . .
Cl3C Cl 0.4248(3) 0.5424(3) 0.4162(2) 0.1322(15) Uani 1 1 d D U . . .
C1C C 0.3475(9) 0.6350(5) 0.4342(5) 0.082(3) Uani 1 1 d D U . . .
H1C H 0.2726 0.6237 0.4576 0.099 Uiso 1 1 calc R . . . .


_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
Ag1B Br1B 2.5242(13) . ?
Ag1B Br1B 2.9890(12) 2_566 ?
Ag1B C11B 2.108(7) . ?
Ag2B Br2B 2.4933(15) . ?
Ag2B C18B 2.104(8) . ?
Br1B Ag1B 2.9889(12) 2_566 ?
O1A C2A 1.367(11) . ?
O1A C36A 1.424(11) . ?
O2A C5A 1.379(10) . ?
O2A C37A 1.396(10) . ?
O3A C9A 1.383(10) . ?
O3A C38A 1.428(9) . ?
O4A C12A 1.373(11) . ?
O4A C39A 1.426(11) . ?
O5A C16A 1.383(11) . ?
O5A C40A 1.412(11) . ?
O6A C19A 1.387(11) . ?
O6A C41A 1.426(11) . ?
O7A C23A 1.409(11) . ?
O7A C42A 1.437(10) . ?
O8A C26A 1.409(11) . ?
O8A C43A 1.441(12) . ?
O9A C30A 1.393(11) . ?
O9A C44A 1.425(13) . ?
O10A C33A 1.354(11) . ?
O10A C45A 1.430(12) . ?
N1B C10B 1.492(11) . ?
N1B C11B 1.324(11) . ?
N1B C12B 1.388(10) . ?
N2B C11B 1.359(10) . ?
N2B C13B 1.359(10) . ?
N2B C14B 1.477(12) . ?
N3B C17B 1.455(12) . ?
N3B C18B 1.356(11) . ?
N3B C19B 1.388(11) . ?
N4B C18B 1.323(12) . ?
N4B C20B 1.377(11) . ?
N4B C21B 1.482(11) . ?
C1A C2A 1.374(12) . ?
C1A C6A 1.381(12) . ?
C1A C35A 1.516(11) . ?
C1B C2B 1.398(13) . ?
C1B C6B 1.386(12) . ?
C1B C7B 1.489(13) . ?
C2A C3A 1.395(11) . ?
C2B H2B 0.9500 . ?
C2B C3B 1.407(13) . ?
C3A H3A 0.9500 . ?
C3A C4A 1.398(12) . ?
C3B C4B 1.409(11) . ?
C3B C8B 1.492(12) . ?
C4A C5A 1.394(12) . ?
C4A C7A 1.527(11) . ?
C4B C5B 1.391(12) . ?
C4B C10B 1.493(12) . ?
C5A C6A 1.394(11) . ?
C5B C6B 1.398(13) . ?
C5B C9B 1.510(11) . ?
C6A H6A 0.9500 . ?
C6B H6B 0.9500 . ?
C7A H7AA 0.9900 . ?
C7A H7AB 0.9900 . ?
C7A C8A 1.521(11) . ?
C7B H7BA 0.9800 . ?
C7B H7BB 0.9800 . ?
C7B H7BC 0.9800 . ?
C8A C9A 1.377(11) . ?
C8A C13A 1.387(12) . ?
C8B H8BA 0.9800 . ?
C8B H8BB 0.9800 . ?
C8B H8BC 0.9800 . ?
C9A C10A 1.394(12) . ?
C9B H9BA 0.9800 . ?
C9B H9BB 0.9800 . ?
C9B H9BC 0.9800 . ?
C10A H10A 0.9500 . ?
C10A C11A 1.383(12) . ?
C10B H10B 0.9900 . ?
C10B H10C 0.9900 . ?
C11A C12A 1.385(11) . ?
C11A C14A 1.521(12) . ?
C12A C13A 1.382(12) . ?
C12B H12B 0.9500 . ?
C12B C13B 1.371(12) . ?
C13A H13A 0.9500 . ?
C13B H13B 0.9500 . ?
C14A H14A 0.9900 . ?
C14A H14B 0.9900 . ?
C14A C15A 1.493(12) . ?
C14B H14C 0.9900 . ?
C14B H14D 0.9900 . ?
C14B C15B 1.501(12) . ?
C15A C16A 1.378(12) . ?
C15A C20A 1.386(13) . ?
C15B H15A 0.9900 . ?
C15B H15B 0.9900 . ?
C15B C16B 1.523(13) . ?
C16A C17A 1.397(12) . ?
C16B H16A 0.9900 . ?
C16B H16B 0.9900 . ?
C16B C17B 1.483(12) . ?
C17A H17A 0.9500 . ?
C17A C18A 1.356(13) . ?
C17B H17B 0.9900 . ?
C17B H17C 0.9900 . ?
C18A C19A 1.386(13) . ?
C18A C21A 1.542(12) . ?
C19A C20A 1.408(12) . ?
C19B H19B 0.9500 . ?
C19B C20B 1.353(13) . ?
C20A H20A 0.9500 . ?
C20B H20B 0.9500 . ?
C21A H21A 0.9900 . ?
C21A H21B 0.9900 . ?
C21A C22A 1.518(12) . ?
C21B H21C 0.9900 . ?
C21B H21D 0.9900 . ?
C21B C22B 1.480(14) . ?
C22A C23A 1.367(13) . ?
C22A C27A 1.397(12) . ?
C22B C23B 1.410(12) . ?
C22B C27B 1.414(13) . ?
C23A C24A 1.393(12) . ?
C23B C24B 1.401(14) . ?
C23B C28B 1.484(13) . ?
C24A H24A 0.9500 . ?
C24A C25A 1.381(13) . ?
C24B H24B 0.9500 . ?
C24B C25B 1.389(13) . ?
C25A C26A 1.376(13) . ?
C25A C28A 1.524(12) . ?
C25B C26B 1.403(13) . ?
C25B C29B 1.492(14) . ?
C26A C27A 1.397(12) . ?
C26B H26B 0.9500 . ?
C26B C27B 1.378(13) . ?
C27A H27A 0.9500 . ?
C27B C30B 1.524(13) . ?
C28A H28A 0.9900 . ?
C28A H28B 0.9900 . ?
C28A C29A 1.502(13) . ?
C28B H28C 0.9800 . ?
C28B H28D 0.9800 . ?
C28B H28E 0.9800 . ?
C29A C30A 1.368(13) . ?
C29A C34A 1.403(12) . ?
C29B H29A 0.9800 . ?
C29B H29B 0.9800 . ?
C29B H29C 0.9800 . ?
C30A C31A 1.388(13) . ?
C30B H30A 0.9800 . ?
C30B H30B 0.9800 . ?
C30B H30C 0.9800 . ?
C31A H31A 0.9500 . ?
C31A C32A 1.383(12) . ?
C32A C33A 1.365(13) . ?
C32A C35A 1.524(12) . ?
C33A C34A 1.398(13) . ?
C34A H34A 0.9500 . ?
C35A H35A 0.9900 . ?
C35A H35B 0.9900 . ?
C36A H36A 0.9800 . ?
C36A H36B 0.9800 . ?
C36A H36C 0.9800 . ?
C37A H37A 0.9800 . ?
C37A H37B 0.9800 . ?
C37A H37C 0.9800 . ?
C38A H38A 0.9800 . ?
C38A H38B 0.9800 . ?
C38A H38C 0.9800 . ?
C39A H39A 0.9800 . ?
C39A H39B 0.9800 . ?
C39A H39C 0.9800 . ?
C40A H40A 0.9800 . ?
C40A H40B 0.9800 . ?
C40A H40C 0.9800 . ?
C41A H41A 0.9800 . ?
C41A H41B 0.9800 . ?
C41A H41C 0.9800 . ?
C42A H42A 0.9800 . ?
C42A H42B 0.9800 . ?
C42A H42C 0.9800 . ?
C43A H43A 0.9800 . ?
C43A H43B 0.9800 . ?
C43A H43C 0.9800 . ?
C44A H44A 0.9800 . ?
C44A H44B 0.9800 . ?
C44A H44C 0.9800 . ?
C45A H45A 0.9800 . ?
C45A H45B 0.9800 . ?
C45A H45C 0.9800 . ?
Cl4C C2C 1.772(10) . ?
Cl5C C2C 1.812(11) . ?
Cl6C C2C 1.803(10) . ?
C2C H2C 1.0000 . ?
Cl1C C1C 1.776(8) . ?
Cl2C C1C 1.771(9) . ?
Cl3C C1C 1.775(9) . ?
C1C H1C 1.0000 . ?

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
Br1B Ag1B Br1B 90.59(4) . 2_566 ?
C11B Ag1B Br1B 105.3(2) . 2_566 ?
C11B Ag1B Br1B 162.2(2) . . ?
C18B Ag2B Br2B 170.2(2) . . ?
Ag1B Br1B Ag1B 89.41(4) . 2_566 ?
C2A O1A C36A 117.1(7) . . ?
C5A O2A C37A 115.8(7) . . ?
C9A O3A C38A 115.9(7) . . ?
C12A O4A C39A 118.5(7) . . ?
C16A O5A C40A 117.5(7) . . ?
C19A O6A C41A 116.9(8) . . ?
C23A O7A C42A 113.9(7) . . ?
C26A O8A C43A 113.3(7) . . ?
C30A O9A C44A 116.4(8) . . ?
C33A O10A C45A 118.7(8) . . ?
C11B N1B C10B 125.5(7) . . ?
C11B N1B C12B 113.0(7) . . ?
C12B N1B C10B 121.4(7) . . ?
C11B N2B C14B 122.9(7) . . ?
C13B N2B C11B 111.7(8) . . ?
C13B N2B C14B 125.4(7) . . ?
C18B N3B C17B 124.7(7) . . ?
C18B N3B C19B 110.7(8) . . ?
C19B N3B C17B 124.6(8) . . ?
C18B N4B C20B 111.0(8) . . ?
C18B N4B C21B 124.6(8) . . ?
C20B N4B C21B 124.5(8) . . ?
C2A C1A C6A 119.1(8) . . ?
C2A C1A C35A 122.5(8) . . ?
C6A C1A C35A 118.4(8) . . ?
C2B C1B C7B 120.0(9) . . ?
C6B C1B C2B 117.6(9) . . ?
C6B C1B C7B 122.3(9) . . ?
O1A C2A C1A 114.8(8) . . ?
O1A C2A C3A 125.2(9) . . ?
C1A C2A C3A 120.0(9) . . ?
C1B C2B H2B 118.9 . . ?
C1B C2B C3B 122.1(8) . . ?
C3B C2B H2B 118.9 . . ?
C2A C3A H3A 119.3 . . ?
C2A C3A C4A 121.4(8) . . ?
C4A C3A H3A 119.3 . . ?
C2B C3B C4B 118.3(8) . . ?
C2B C3B C8B 119.2(8) . . ?
C4B C3B C8B 122.5(8) . . ?
C3A C4A C7A 120.4(8) . . ?
C5A C4A C3A 118.1(8) . . ?
C5A C4A C7A 121.5(8) . . ?
C3B C4B C10B 118.2(8) . . ?
C5B C4B C3B 120.3(8) . . ?
C5B C4B C10B 121.5(8) . . ?
O2A C5A C4A 117.2(7) . . ?
O2A C5A C6A 123.1(8) . . ?
C6A C5A C4A 119.7(8) . . ?
C4B C5B C6B 119.5(8) . . ?
C4B C5B C9B 123.5(8) . . ?
C6B C5B C9B 117.0(8) . . ?
C1A C6A C5A 121.7(8) . . ?
C1A C6A H6A 119.2 . . ?
C5A C6A H6A 119.2 . . ?
C1B C6B C5B 122.1(9) . . ?
C1B C6B H6B 118.9 . . ?
C5B C6B H6B 118.9 . . ?
C4A C7A H7AA 109.5 . . ?
C4A C7A H7AB 109.5 . . ?
H7AA C7A H7AB 108.1 . . ?
C8A C7A C4A 110.9(7) . . ?
C8A C7A H7AA 109.5 . . ?
C8A C7A H7AB 109.5 . . ?
C1B C7B H7BA 109.5 . . ?
C1B C7B H7BB 109.5 . . ?
C1B C7B H7BC 109.5 . . ?
H7BA C7B H7BB 109.5 . . ?
H7BA C7B H7BC 109.5 . . ?
H7BB C7B H7BC 109.5 . . ?
C9A C8A C7A 122.1(9) . . ?
C9A C8A C13A 117.6(8) . . ?
C13A C8A C7A 120.2(7) . . ?
C3B C8B H8BA 109.5 . . ?
C3B C8B H8BB 109.5 . . ?
C3B C8B H8BC 109.5 . . ?
H8BA C8B H8BB 109.5 . . ?
H8BA C8B H8BC 109.5 . . ?
H8BB C8B H8BC 109.5 . . ?
O3A C9A C10A 123.3(7) . . ?
C8A C9A O3A 116.1(8) . . ?
C8A C9A C10A 120.6(9) . . ?
C5B C9B H9BA 109.5 . . ?
C5B C9B H9BB 109.5 . . ?
C5B C9B H9BC 109.5 . . ?
H9BA C9B H9BB 109.5 . . ?
H9BA C9B H9BC 109.5 . . ?
H9BB C9B H9BC 109.5 . . ?
C9A C10A H10A 119.3 . . ?
C11A C10A C9A 121.5(8) . . ?
C11A C10A H10A 119.3 . . ?
N1B C10B C4B 112.4(6) . . ?
N1B C10B H10B 109.1 . . ?
N1B C10B H10C 109.1 . . ?
C4B C10B H10B 109.1 . . ?
C4B C10B H10C 109.1 . . ?
H10B C10B H10C 107.9 . . ?
C10A C11A C12A 117.8(8) . . ?
C10A C11A C14A 121.4(8) . . ?
C12A C11A C14A 120.8(9) . . ?
N1B C11B Ag1B 122.3(6) . . ?
N1B C11B N2B 103.9(6) . . ?
N2B C11B Ag1B 133.7(7) . . ?
O4A C12A C11A 115.1(8) . . ?
O4A C12A C13A 124.5(8) . . ?
C13A C12A C11A 120.4(9) . . ?
N1B C12B H12B 127.8 . . ?
C13B C12B N1B 104.4(8) . . ?
C13B C12B H12B 127.8 . . ?
C8A C13A H13A 119.0 . . ?
C12A C13A C8A 122.0(8) . . ?
C12A C13A H13A 119.0 . . ?
N2B C13B C12B 107.0(8) . . ?
N2B C13B H13B 126.5 . . ?
C12B C13B H13B 126.5 . . ?
C11A C14A H14A 109.1 . . ?
C11A C14A H14B 109.1 . . ?
H14A C14A H14B 107.9 . . ?
C15A C14A C11A 112.3(7) . . ?
C15A C14A H14A 109.1 . . ?
C15A C14A H14B 109.1 . . ?
N2B C14B H14C 109.4 . . ?
N2B C14B H14D 109.4 . . ?
N2B C14B C15B 111.1(7) . . ?
H14C C14B H14D 108.0 . . ?
C15B C14B H14C 109.4 . . ?
C15B C14B H14D 109.4 . . ?
C16A C15A C14A 122.8(9) . . ?
C16A C15A C20A 117.3(8) . . ?
C20A C15A C14A 119.9(8) . . ?
C14B C15B H15A 108.9 . . ?
C14B C15B H15B 108.9 . . ?
C14B C15B C16B 113.4(8) . . ?
H15A C15B H15B 107.7 . . ?
C16B C15B H15A 108.9 . . ?
C16B C15B H15B 108.9 . . ?
O5A C16A C17A 124.0(9) . . ?
C15A C16A O5A 115.6(8) . . ?
C15A C16A C17A 120.4(9) . . ?
C15B C16B H16A 109.6 . . ?
C15B C16B H16B 109.6 . . ?
H16A C16B H16B 108.1 . . ?
C17B C16B C15B 110.2(7) . . ?
C17B C16B H16A 109.6 . . ?
C17B C16B H16B 109.6 . . ?
C16A C17A H17A 118.8 . . ?
C18A C17A C16A 122.4(9) . . ?
C18A C17A H17A 118.8 . . ?
N3B C17B C16B 116.3(8) . . ?
N3B C17B H17B 108.2 . . ?
N3B C17B H17C 108.2 . . ?
C16B C17B H17B 108.2 . . ?
C16B C17B H17C 108.2 . . ?
H17B C17B H17C 107.4 . . ?
C17A C18A C19A 118.3(9) . . ?
C17A C18A C21A 120.3(9) . . ?
C19A C18A C21A 121.4(9) . . ?
N3B C18B Ag2B 129.0(7) . . ?
N4B C18B Ag2B 125.3(7) . . ?
N4B C18B N3B 105.5(7) . . ?
O6A C19A C20A 124.6(9) . . ?
C18A C19A O6A 115.9(8) . . ?
C18A C19A C20A 119.5(9) . . ?
N3B C19B H19B 127.3 . . ?
C20B C19B N3B 105.3(8) . . ?
C20B C19B H19B 127.3 . . ?
C15A C20A C19A 121.8(9) . . ?
C15A C20A H20A 119.1 . . ?
C19A C20A H20A 119.1 . . ?
N4B C20B H20B 126.3 . . ?
C19B C20B N4B 107.4(9) . . ?
C19B C20B H20B 126.3 . . ?
C18A C21A H21A 108.8 . . ?
C18A C21A H21B 108.8 . . ?
H21A C21A H21B 107.7 . . ?
C22A C21A C18A 113.7(7) . . ?
C22A C21A H21A 108.8 . . ?
C22A C21A H21B 108.8 . . ?
N4B C21B H21C 108.8 . . ?
N4B C21B H21D 108.8 . . ?
H21C C21B H21D 107.7 . . ?
C22B C21B N4B 113.9(7) . . ?
C22B C21B H21C 108.8 . . ?
C22B C21B H21D 108.8 . . ?
C23A C22A C21A 122.7(8) . . ?
C23A C22A C27A 116.5(9) . . ?
C27A C22A C21A 120.7(9) . . ?
C23B C22B C21B 119.3(9) . . ?
C23B C22B C27B 118.5(9) . . ?
C27B C22B C21B 122.2(9) . . ?
C22A C23A O7A 119.4(8) . . ?
C22A C23A C24A 122.9(9) . . ?
C24A C23A O7A 117.7(9) . . ?
C22B C23B C28B 121.4(10) . . ?
C24B C23B C22B 119.3(9) . . ?
C24B C23B C28B 119.3(9) . . ?
C23A C24A H24A 119.6 . . ?
C25A C24A C23A 120.8(10) . . ?
C25A C24A H24A 119.6 . . ?
C23B C24B H24B 118.7 . . ?
C25B C24B C23B 122.5(9) . . ?
C25B C24B H24B 118.7 . . ?
C24A C25A C28A 120.7(10) . . ?
C26A C25A C24A 116.6(9) . . ?
C26A C25A C28A 122.7(9) . . ?
C24B C25B C26B 117.1(10) . . ?
C24B C25B C29B 122.0(9) . . ?
C26B C25B C29B 120.9(9) . . ?
C25A C26A O8A 120.1(9) . . ?
C25A C26A C27A 122.7(9) . . ?
C27A C26A O8A 117.2(9) . . ?
C25B C26B H26B 118.9 . . ?
C27B C26B C25B 122.2(9) . . ?
C27B C26B H26B 118.9 . . ?
C22A C27A C26A 120.2(10) . . ?
C22A C27A H27A 119.9 . . ?
C26A C27A H27A 119.9 . . ?
C22B C27B C30B 122.4(9) . . ?
C26B C27B C22B 120.3(9) . . ?
C26B C27B C30B 117.3(9) . . ?
C25A C28A H28A 109.3 . . ?
C25A C28A H28B 109.3 . . ?
H28A C28A H28B 108.0 . . ?
C29A C28A C25A 111.6(7) . . ?
C29A C28A H28A 109.3 . . ?
C29A C28A H28B 109.3 . . ?
C23B C28B H28C 109.5 . . ?
C23B C28B H28D 109.5 . . ?
C23B C28B H28E 109.5 . . ?
H28C C28B H28D 109.5 . . ?
H28C C28B H28E 109.5 . . ?
H28D C28B H28E 109.5 . . ?
C30A C29A C28A 122.2(9) . . ?
C30A C29A C34A 118.1(9) . . ?
C34A C29A C28A 119.6(10) . . ?
C25B C29B H29A 109.5 . . ?
C25B C29B H29B 109.5 . . ?
C25B C29B H29C 109.5 . . ?
H29A C29B H29B 109.5 . . ?
H29A C29B H29C 109.5 . . ?
H29B C29B H29C 109.5 . . ?
C29A C30A O9A 117.2(8) . . ?
C29A C30A C31A 121.1(9) . . ?
C31A C30A O9A 121.7(10) . . ?
C27B C30B H30A 109.5 . . ?
C27B C30B H30B 109.5 . . ?
C27B C30B H30C 109.5 . . ?
H30A C30B H30B 109.5 . . ?
H30A C30B H30C 109.5 . . ?
H30B C30B H30C 109.5 . . ?
C30A C31A H31A 119.9 . . ?
C32A C31A C30A 120.2(10) . . ?
C32A C31A H31A 119.9 . . ?
C31A C32A C35A 119.4(9) . . ?
C33A C32A C31A 120.2(9) . . ?
C33A C32A C35A 120.5(8) . . ?
O10A C33A C32A 116.3(8) . . ?
O10A C33A C34A 124.2(10) . . ?
C32A C33A C34A 119.4(9) . . ?
C29A C34A H34A 119.5 . . ?
C33A C34A C29A 121.0(10) . . ?
C33A C34A H34A 119.5 . . ?
C1A C35A C32A 113.4(7) . . ?
C1A C35A H35A 108.9 . . ?
C1A C35A H35B 108.9 . . ?
C32A C35A H35A 108.9 . . ?
C32A C35A H35B 108.9 . . ?
H35A C35A H35B 107.7 . . ?
O1A C36A H36A 109.5 . . ?
O1A C36A H36B 109.5 . . ?
O1A C36A H36C 109.5 . . ?
H36A C36A H36B 109.5 . . ?
H36A C36A H36C 109.5 . . ?
H36B C36A H36C 109.5 . . ?
O2A C37A H37A 109.5 . . ?
O2A C37A H37B 109.5 . . ?
O2A C37A H37C 109.5 . . ?
H37A C37A H37B 109.5 . . ?
H37A C37A H37C 109.5 . . ?
H37B C37A H37C 109.5 . . ?
O3A C38A H38A 109.5 . . ?
O3A C38A H38B 109.5 . . ?
O3A C38A H38C 109.5 . . ?
H38A C38A H38B 109.5 . . ?
H38A C38A H38C 109.5 . . ?
H38B C38A H38C 109.5 . . ?
O4A C39A H39A 109.5 . . ?
O4A C39A H39B 109.5 . . ?
O4A C39A H39C 109.5 . . ?
H39A C39A H39B 109.5 . . ?
H39A C39A H39C 109.5 . . ?
H39B C39A H39C 109.5 . . ?
O5A C40A H40A 109.5 . . ?
O5A C40A H40B 109.5 . . ?
O5A C40A H40C 109.5 . . ?
H40A C40A H40B 109.5 . . ?
H40A C40A H40C 109.5 . . ?
H40B C40A H40C 109.5 . . ?
O6A C41A H41A 109.5 . . ?
O6A C41A H41B 109.5 . . ?
O6A C41A H41C 109.5 . . ?
H41A C41A H41B 109.5 . . ?
H41A C41A H41C 109.5 . . ?
H41B C41A H41C 109.5 . . ?
O7A C42A H42A 109.5 . . ?
O7A C42A H42B 109.5 . . ?
O7A C42A H42C 109.5 . . ?
H42A C42A H42B 109.5 . . ?
H42A C42A H42C 109.5 . . ?
H42B C42A H42C 109.5 . . ?
O8A C43A H43A 109.5 . . ?
O8A C43A H43B 109.5 . . ?
O8A C43A H43C 109.5 . . ?
H43A C43A H43B 109.5 . . ?
H43A C43A H43C 109.5 . . ?
H43B C43A H43C 109.5 . . ?
O9A C44A H44A 109.5 . . ?
O9A C44A H44B 109.5 . . ?
O9A C44A H44C 109.5 . . ?
H44A C44A H44B 109.5 . . ?
H44A C44A H44C 109.5 . . ?
H44B C44A H44C 109.5 . . ?
O10A C45A H45A 109.5 . . ?
O10A C45A H45B 109.5 . . ?
O10A C45A H45C 109.5 . . ?
H45A C45A H45B 109.5 . . ?
H45A C45A H45C 109.5 . . ?
H45B C45A H45C 109.5 . . ?
Cl4C C2C Cl5C 106.7(6) . . ?
Cl4C C2C Cl6C 111.5(6) . . ?
Cl4C C2C H2C 108.9 . . ?
Cl5C C2C H2C 108.9 . . ?
Cl6C C2C Cl5C 111.8(6) . . ?
Cl6C C2C H2C 108.9 . . ?
Cl1C C1C H1C 108.8 . . ?
Cl2C C1C Cl1C 110.9(5) . . ?
Cl2C C1C Cl3C 111.6(6) . . ?
Cl2C C1C H1C 108.8 . . ?
Cl3C C1C Cl1C 107.9(5) . . ?
Cl3C C1C H1C 108.8 . . ?

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
O1A C2A C3A C4A -179.8(8) . . . . ?
O2A C5A C6A C1A -179.7(7) . . . . ?
O3A C9A C10A C11A -178.9(7) . . . . ?
O4A C12A C13A C8A -179.7(8) . . . . ?
O5A C16A C17A C18A -176.3(8) . . . . ?
O6A C19A C20A C15A -176.8(8) . . . . ?
O7A C23A C24A C25A -178.5(7) . . . . ?
O8A C26A C27A C22A -178.9(7) . . . . ?
O9A C30A C31A C32A -178.2(8) . . . . ?
O10A C33A C34A C29A -178.5(8) . . . . ?
N1B C12B C13B N2B 1.5(9) . . . . ?
N2B C14B C15B C16B 178.1(7) . . . . ?
N3B C19B C20B N4B 0.8(10) . . . . ?
N4B C21B C22B C23B -84.5(10) . . . . ?
N4B C21B C22B C27B 98.1(10) . . . . ?
C1A C2A C3A C4A -1.5(12) . . . . ?
C1B C2B C3B C4B -3.0(13) . . . . ?
C1B C2B C3B C8B 177.4(8) . . . . ?
C2A C1A C6A C5A -2.0(12) . . . . ?
C2A C1A C35A C32A 87.9(11) . . . . ?
C2A C3A C4A C5A -1.4(12) . . . . ?
C2A C3A C4A C7A 179.1(7) . . . . ?
C2B C1B C6B C5B -1.2(14) . . . . ?
C2B C3B C4B C5B 1.9(12) . . . . ?
C2B C3B C4B C10B -179.2(8) . . . . ?
C3A C4A C5A O2A -178.6(7) . . . . ?
C3A C4A C5A C6A 2.7(12) . . . . ?
C3A C4A C7A C8A -92.0(10) . . . . ?
C3B C4B C5B C6B -0.5(12) . . . . ?
C3B C4B C5B C9B 176.9(8) . . . . ?
C3B C4B C10B N1B 79.9(9) . . . . ?
C4A C5A C6A C1A -1.0(12) . . . . ?
C4A C7A C8A C9A 99.9(9) . . . . ?
C4A C7A C8A C13A -77.3(10) . . . . ?
C4B C5B C6B C1B 0.1(14) . . . . ?
C5A C4A C7A C8A 88.6(9) . . . . ?
C5B C4B C10B N1B -101.2(9) . . . . ?
C6A C1A C2A O1A -178.3(7) . . . . ?
C6A C1A C2A C3A 3.2(12) . . . . ?
C6A C1A C35A C32A -93.8(10) . . . . ?
C6B C1B C2B C3B 2.7(14) . . . . ?
C7A C4A C5A O2A 0.9(11) . . . . ?
C7A C4A C5A C6A -177.9(7) . . . . ?
C7A C8A C9A O3A 4.5(11) . . . . ?
C7A C8A C9A C10A -174.6(7) . . . . ?
C7A C8A C13A C12A 174.5(7) . . . . ?
C7B C1B C2B C3B -175.7(9) . . . . ?
C7B C1B C6B C5B 177.2(9) . . . . ?
C8A C9A C10A C11A 0.1(12) . . . . ?
C8B C3B C4B C5B -178.5(8) . . . . ?
C8B C3B C4B C10B 0.4(12) . . . . ?
C9A C8A C13A C12A -2.8(12) . . . . ?
C9A C10A C11A C12A -2.8(12) . . . . ?
C9A C10A C11A C14A 174.3(8) . . . . ?
C9B C5B C6B C1B -177.4(9) . . . . ?
C10A C11A C12A O4A -177.5(7) . . . . ?
C10A C11A C12A C13A 2.7(12) . . . . ?
C10A C11A C14A C15A -95.0(10) . . . . ?
C10B N1B C11B Ag1B -1.6(11) . . . . ?
C10B N1B C11B N2B 179.1(7) . . . . ?
C10B N1B C12B C13B -179.6(7) . . . . ?
C10B C4B C5B C6B -179.4(8) . . . . ?
C10B C4B C5B C9B -2.1(13) . . . . ?
C11A C12A C13A C8A 0.1(13) . . . . ?
C11A C14A C15A C16A 85.8(10) . . . . ?
C11A C14A C15A C20A -93.7(10) . . . . ?
C11B N1B C10B C4B -125.9(9) . . . . ?
C11B N1B C12B C13B -2.1(10) . . . . ?
C11B N2B C13B C12B -0.5(10) . . . . ?
C11B N2B C14B C15B -174.1(8) . . . . ?
C12A C11A C14A C15A 82.0(10) . . . . ?
C12B N1B C10B C4B 51.2(10) . . . . ?
C12B N1B C11B Ag1B -178.9(6) . . . . ?
C12B N1B C11B N2B 1.8(9) . . . . ?
C13A C8A C9A O3A -178.3(7) . . . . ?
C13A C8A C9A C10A 2.7(12) . . . . ?
C13B N2B C11B Ag1B -180.0(7) . . . . ?
C13B N2B C11B N1B -0.8(9) . . . . ?
C13B N2B C14B C15B 8.3(13) . . . . ?
C14A C11A C12A O4A 5.4(11) . . . . ?
C14A C11A C12A C13A -174.5(8) . . . . ?
C14A C15A C16A O5A -3.0(11) . . . . ?
C14A C15A C16A C17A 176.0(8) . . . . ?
C14A C15A C20A C19A 180.0(8) . . . . ?
C14B N2B C11B Ag1B 2.1(13) . . . . ?
C14B N2B C11B N1B -178.7(8) . . . . ?
C14B N2B C13B C12B 177.4(8) . . . . ?
C14B C15B C16B C17B -179.7(7) . . . . ?
C15A C16A C17A C18A 4.8(13) . . . . ?
C15B C16B C17B N3B -179.9(8) . . . . ?
C16A C15A C20A C19A 0.4(12) . . . . ?
C16A C17A C18A C19A -0.8(13) . . . . ?
C16A C17A C18A C21A 178.3(8) . . . . ?
C17A C18A C19A O6A 177.1(8) . . . . ?
C17A C18A C19A C20A -3.2(13) . . . . ?
C17A C18A C21A C22A -87.9(10) . . . . ?
C17B N3B C18B Ag2B -4.6(12) . . . . ?
C17B N3B C18B N4B 179.3(8) . . . . ?
C17B N3B C19B C20B -179.9(8) . . . . ?
C18A C19A C20A C15A 3.5(13) . . . . ?
C18A C21A C22A C23A 72.1(11) . . . . ?
C18A C21A C22A C27A -105.3(10) . . . . ?
C18B N3B C17B C16B -175.7(8) . . . . ?
C18B N3B C19B C20B -0.4(10) . . . . ?
C18B N4B C20B C19B -1.0(10) . . . . ?
C18B N4B C21B C22B 128.9(9) . . . . ?
C19A C18A C21A C22A 91.1(11) . . . . ?
C19B N3B C17B C16B 3.8(13) . . . . ?
C19B N3B C18B Ag2B 175.9(6) . . . . ?
C19B N3B C18B N4B -0.2(9) . . . . ?
C20A C15A C16A O5A 176.6(7) . . . . ?
C20A C15A C16A C17A -4.4(12) . . . . ?
C20B N4B C18B Ag2B -175.6(6) . . . . ?
C20B N4B C18B N3B 0.7(10) . . . . ?
C20B N4B C21B C22B -52.9(12) . . . . ?
C21A C18A C19A O6A -2.0(12) . . . . ?
C21A C18A C19A C20A 177.7(8) . . . . ?
C21A C22A C23A O7A 3.9(12) . . . . ?
C21A C22A C23A C24A -173.0(8) . . . . ?
C21A C22A C27A C26A 174.8(7) . . . . ?
C21B N4B C18B Ag2B 2.8(12) . . . . ?
C21B N4B C18B N3B 179.2(7) . . . . ?
C21B N4B C20B C19B -179.4(8) . . . . ?
C21B C22B C23B C24B -178.4(8) . . . . ?
C21B C22B C23B C28B 4.2(13) . . . . ?
C21B C22B C27B C26B 176.5(8) . . . . ?
C21B C22B C27B C30B -4.8(13) . . . . ?
C22A C23A C24A C25A -1.6(13) . . . . ?
C22B C23B C24B C25B 3.2(14) . . . . ?
C23A C22A C27A C26A -2.7(12) . . . . ?
C23A C24A C25A C26A -3.1(12) . . . . ?
C23A C24A C25A C28A 173.8(8) . . . . ?
C23B C22B C27B C26B -0.9(12) . . . . ?
C23B C22B C27B C30B 177.9(8) . . . . ?
C23B C24B C25B C26B -3.6(13) . . . . ?
C23B C24B C25B C29B 179.9(9) . . . . ?
C24A C25A C26A O8A -178.3(7) . . . . ?
C24A C25A C26A C27A 4.9(12) . . . . ?
C24A C25A C28A C29A -71.2(11) . . . . ?
C24B C25B C26B C27B 1.7(13) . . . . ?
C25A C26A C27A C22A -2.0(13) . . . . ?
C25A C28A C29A C30A 91.4(11) . . . . ?
C25A C28A C29A C34A -84.6(11) . . . . ?
C25B C26B C27B C22B 0.5(13) . . . . ?
C25B C26B C27B C30B -178.3(8) . . . . ?
C26A C25A C28A C29A 105.5(11) . . . . ?
C27A C22A C23A O7A -178.6(7) . . . . ?
C27A C22A C23A C24A 4.5(12) . . . . ?
C27B C22B C23B C24B -0.9(13) . . . . ?
C27B C22B C23B C28B -178.4(8) . . . . ?
C28A C25A C26A O8A 4.8(12) . . . . ?
C28A C25A C26A C27A -172.0(8) . . . . ?
C28A C29A C30A O9A 1.6(13) . . . . ?
C28A C29A C30A C31A -179.0(8) . . . . ?
C28A C29A C34A C33A 178.1(8) . . . . ?
C28B C23B C24B C25B -179.2(9) . . . . ?
C29A C30A C31A C32A 2.5(13) . . . . ?
C29B C25B C26B C27B 178.2(9) . . . . ?
C30A C29A C34A C33A 2.0(12) . . . . ?
C30A C31A C32A C33A -0.9(12) . . . . ?
C30A C31A C32A C35A 179.0(8) . . . . ?
C31A C32A C33A O10A 178.1(7) . . . . ?
C31A C32A C33A C34A -0.1(12) . . . . ?
C31A C32A C35A C1A -89.5(10) . . . . ?
C32A C33A C34A C29A -0.5(12) . . . . ?
C33A C32A C35A C1A 90.3(10) . . . . ?
C34A C29A C30A O9A 177.6(7) . . . . ?
C34A C29A C30A C31A -3.0(13) . . . . ?
C35A C1A C2A O1A 0.0(12) . . . . ?
C35A C1A C2A C3A -178.5(7) . . . . ?
C35A C1A C6A C5A 179.6(7) . . . . ?
C35A C32A C33A O10A -1.7(11) . . . . ?
C35A C32A C33A C34A -179.9(7) . . . . ?
C36A O1A C2A C1A 177.0(8) . . . . ?
C36A O1A C2A C3A -4.7(12) . . . . ?
C37A O2A C5A C4A 167.0(7) . . . . ?
C37A O2A C5A C6A -14.3(11) . . . . ?
C38A O3A C9A C8A 161.3(7) . . . . ?
C38A O3A C9A C10A -19.6(11) . . . . ?
C39A O4A C12A C11A 170.7(8) . . . . ?
C39A O4A C12A C13A -9.4(12) . . . . ?
C40A O5A C16A C15A -175.4(7) . . . . ?
C40A O5A C16A C17A 5.7(12) . . . . ?
C41A O6A C19A C18A -173.5(8) . . . . ?
C41A O6A C19A C20A 6.8(12) . . . . ?
C42A O7A C23A C22A 87.0(10) . . . . ?
C42A O7A C23A C24A -96.0(9) . . . . ?
C43A O8A C26A C25A 90.3(11) . . . . ?
C43A O8A C26A C27A -92.7(10) . . . . ?
C44A O9A C30A C29A 179.5(9) . . . . ?
C44A O9A C30A C31A 0.1(12) . . . . ?
C45A O10A C33A C32A -179.1(8) . . . . ?
C45A O10A C33A C34A -1.0(12) . . . . ?

_shelx_SHELXL_version_number     2014/7
_nottingham_internal_archive_date ?
_nottingham_internal_coll_client PL/NRC
_nottingham_internal_coll_date   14/02/2017
_nottingham_internal_coll_frame_method 'ofand \w scans'
_nottingham_internal_coll_frame_time 'degrees,, 4.00, 16.00'
_nottingham_internal_coll_frame_width 'in, 1.00'
_nottingham_internal_coll_instrument 'XtalLAB PRO, A00000876'
_nottingham_internal_coll_location NOTTS
_nottingham_internal_coll_name   AGPELI
_nottingham_internal_coll_number 16872
_nottingham_internal_coll_type   custom
_nottingham_internal_coll_user   pcxpl
_nottingham_internal_NCS_number  ?
_nottingham_internal_process_date 16/02/2017
_nottingham_internal_process_user pczcrp
_nottingham_internal_refinement_date 16/02/2017
_nottingham_internal_refinement_user pczcrp
_nottingham_internal_self_archive_date 16/02/2017
_nottingham_internal_self_validation_date ?
_nottingham_internal_self_validation_user ?
_nottingham_internal_solution_date 16/02/2017
_nottingham_internal_solution_user pczcrp
_nottingham_internal_validation_date ?
_nottingham_internal_validation_user ?
_olex2_exptl_crystal_mounting_method 'in fomblin film on a micromount'
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_diffrn_reflns_filtered   79077
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.621
_oxdiff_exptl_absorpt_empirical_full_min 0.261
_vrf_PLAT020_agpeli              
;
PROBLEM: The value of Rint is greater than 0.12 ......... 0.203 Report
RESPONSE: This reflects the relatively poor quality of the diffraction data.
;
_vrf_RINTA01_agpeli              
;
PROBLEM: The value of Rint is greater than 0.18
RESPONSE: This reflects the relatively poor quality of the diffraction data.
;
####################################################################### 
# 
# 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_agpelc_twin1_hklf4
_database_code_depnum_ccdc_archive 'CCDC 1553413'
_audit_update_record             
;
2017-05-31 deposited with the CCDC.
2018-10-31 downloaded from the CCDC.
;
_nottingham_internal_coll_name   AGPELC
_nottingham_internal_coll_number 16621
_nottingham_internal_coll_client PEL/NRC
_nottingham_internal_coll_type   custom
_nottingham_internal_coll_frame_method '\w scans'
_nottingham_internal_coll_frame_time '20.00, 80.00'
_nottingham_internal_coll_frame_width 1.00
_nottingham_internal_coll_user   pcxpl
_nottingham_internal_coll_date   07/11/2016
_nottingham_internal_coll_location NOTTS
_nottingham_internal_coll_instrument 'GVA, PL13110002'
_nottingham_internal_NCS_number  ?
_nottingham_internal_process_date 24/01/2017
_nottingham_internal_process_user pczcrp
_nottingham_internal_solution_date 25/01/2017
_nottingham_internal_solution_user pczcrp
_nottingham_internal_refinement_date 25/01/2017
_nottingham_internal_refinement_user pczcrp
_nottingham_internal_self_archive_date 08/02/2017
_nottingham_internal_self_validation_date ?
_nottingham_internal_self_validation_user ?
_nottingham_internal_validation_date ?
_nottingham_internal_validation_user ?
_nottingham_internal_archive_date ?
_refine_special_details          
;The crystal collected was a 2-component twin. The orientations of the two twin components were determined in CryAlisPro, and integrated to provide a single component HKL file which was used for the initial solution.
Enhanced rigid bond and similarity restraints were applied to the thermal parameters of all atoms.
Both chloroform molecules were disordered over two positions and their respective occupancies were refined competitively. Chloroform 1 (C1C, Cl1C-6C) converged to a ratio 0.67:0.33 and chloroform 2 (C2C, Cl7C-12C) converged to a ratio 0.74:0.26. Chemically equivalent bonds were restrained to be approximately equal to each other. 
Each bromine (Br1, Br2) ligand is disordered with a chlorine atoms (Cl1, Cl2). Their occupancies were allowed to refine competitively and they converged to a ratio of 0.58:0.42. Their thermal parameters were refined to be approximately equal.
Chemically equivalent bonds of the phenly (C1B-6B) were restrained to be approximately equal.
The methyl group C7B is disordered over two positions and its occupancies was allowed to refine competitively. They converged to a ratio 0.55:0.45., Twin
;
_audit_creation_date             2017-02-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.01.04 svn.r3372 for OlexSys, GUI svn.r5292)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C34 H46 Ag2 Br Cl N4, C45 H50 O10, 2(C H Cl3)'
_chemical_formula_sum            'C81 H98 Ag2 Br Cl7 N4 O10'
_chemical_formula_weight         1831.43
_chemical_absolute_configuration ad
_chemical_melting_point          ?
_chemical_oxdiff_formula         C81H98N4O10Ag2Cl8
_chemical_oxdiff_usercomment     
'AGPELC #16621 GVA-1107 IN FOMBLIN FILM ON MICROMOUNT FOR NRC'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag 0.1306 4.2820 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   16.4695(4)
_cell_length_b                   12.8394(4)
_cell_length_c                   20.6024(6)
_cell_angle_alpha                90
_cell_angle_beta                 107.615(3)
_cell_angle_gamma                90
_cell_volume                     4152.3(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7574
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      73.6370
_cell_measurement_theta_min      2.7880
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    6.886
_exptl_absorpt_correction_T_max  0.826
_exptl_absorpt_correction_T_min  0.425
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.465
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1880
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
10 1 0 0.0403
-8 5 7 0.0721
1 -6 9 0.0832
-3 8 4 0.0794
3 2 -13 0.0819
-3 -2 13 0.0819
-10 -4 3 0.0421
3 -8 -4 0.0814
-10 -1 0 0.0353

_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.161
_exptl_crystal_size_min          0.076
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
9.9885 1.0001 0.0286 0.2275 0.8307 -0.4846
-8.0012 4.9852 6.9713 0.2566 -0.1534 0.9609
1.0070 -6.0078 8.9907 0.8287 -0.2822 -0.5507
-3.0104 7.9875 3.9898 0.0935 0.4188 0.9287
2.9960 2.0171 -12.9763 -0.9689 0.2405 -0.0699
-2.9960 -2.0171 12.9763 0.9689 -0.2405 0.0699
-9.9842 -4.0019 2.9670 0.0584 -1.0253 0.2288
3.0104 -7.9875 -3.9898 -0.0935 -0.4188 -0.9287
-9.9885 -1.0001 -0.0286 -0.2275 -0.8307 0.4846

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0684
_diffrn_reflns_av_unetI/netI     0.0652
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            18124
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.713
_diffrn_reflns_theta_min         2.815
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120(2)
_diffrn_crystal_treatment        'flash frozen in gaseous N2'
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 4.2207
_diffrn_detector_type            'Agilent Diffraction Titan S2 detector'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -41.00  24.00   1.00   20.00    --  -43.31  38.00 120.00   65
  2  ω    -49.00  -9.00   1.00   20.00    --  -43.31  38.00-180.00   40
  3  ω    -43.00  33.00   1.00   20.00    --  -43.31  19.00  60.00   76
  4  ω     62.00 111.00   1.00   20.00    --   43.31 147.00  32.00   49
  5  ω     33.00  69.00   1.00   80.00    --  103.00 -30.00  90.00   36
  6  ω     57.00  94.00   1.00   80.00    --  103.00 -45.00  60.00   37
  7  ω     30.00  78.00   1.00   80.00    --  103.00 -30.00 150.00   48
  8  ω     56.00  86.00   1.00   80.00    --  103.00 -45.00  30.00   30
  9  ω     82.00 172.00   1.00   80.00    --  103.00  45.00 -30.00   90
 10  ω     42.00  91.00   1.00   80.00    --  103.00 -45.00-150.00   49
 11  ω     93.00 175.00   1.00   80.00    --  103.00  30.00 -90.00   82
 12  ω     33.00  81.00   1.00   80.00    --  103.00 -30.00   0.00   48
;
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'SuperNova, Titan S2'
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0243444000
_diffrn_orient_matrix_UB_12      -0.0178450000
_diffrn_orient_matrix_UB_13      0.0775169000
_diffrn_orient_matrix_UB_21      0.0755631000
_diffrn_orient_matrix_UB_22      0.0755882000
_diffrn_orient_matrix_UB_23      0.0106621000
_diffrn_orient_matrix_UB_31      -0.0576825000
_diffrn_orient_matrix_UB_32      0.0913891000
_diffrn_orient_matrix_UB_33      0.0062741000
_diffrn_radiation_collimation    'focusing mirrors'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_wavelength_determination fundamental
_diffrn_radiation_xray_symbol    K-L~2,3~
_diffrn_source                   'microfocus sealed tube'
_diffrn_source_current           0.8
_diffrn_source_power             0.04
_diffrn_source_target            Cu
_diffrn_source_type              'Agilent Diffraction microfocus tube'
_diffrn_source_voltage           50
_reflns_Friedel_coverage         0.912
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.971
_reflns_number_gt                8910
_reflns_number_total             10970
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         1.203
_refine_diff_density_min         -1.004
_refine_diff_density_rms         0.130
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.424(11)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.974
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1037
_refine_ls_number_reflns         10970
_refine_ls_number_restraints     1635
_refine_ls_R_factor_all          0.0677
_refine_ls_R_factor_gt           0.0577
_refine_ls_restrained_S_all      0.930
_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)+(0.0973P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1407
_refine_ls_wR_factor_ref         0.1452
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.576(11) 0.424(11)
2. 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
3. Restrained distances
 Cl7-Cl8
 2.8 with sigma of 0.04
 C1B-C2B \\sim C1B-C6B \\sim C6B-C5B \\sim C5B-C4B \\sim C3B-C4B \\sim C2B-C3B
 with sigma of 0.02
 C7B-C1B \\sim C7-C1B
 with sigma of 0.02
 Cl00-C2C \\sim Cl8-C2C \\sim Cl7-C2C \\sim Cl06-C2C \\sim Cl14-C2C \\sim
Cl07-C2C
 with sigma of 0.02
 Cl6C-C1C \\sim Cl3C-C1C \\sim Cl4C-C1C \\sim Cl1C-C1C \\sim Cl5C-C1C \\sim
Cl2C-C1C
 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08
Uanis(Cl1) = Uanis(Br1)
Uanis(Br2) = Uanis(Cl2)
5. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Sof(H2CA)=Sof(Cl7)=Sof(Cl8)=Sof(Cl14)=1-FVAR(1)
 Sof(H2C)=Sof(Cl00)=Sof(Cl06)=Sof(Cl07)=FVAR(1)
 Sof(H1CA)=Sof(Cl4C)=Sof(Cl5C)=Sof(Cl6C)=1-FVAR(2)
 Sof(H1C)=Sof(Cl1C)=Sof(Cl2C)=Sof(Cl3C)=FVAR(2)
 Sof(C7)=Sof(H7A)=Sof(H7B)=Sof(H7C)=1-FVAR(3)
 Sof(C7B)=Sof(H7BA)=Sof(H7BB)=Sof(H7BC)=FVAR(3)
 Sof(Cl1)=Sof(Br2)=1-FVAR(4)
 Sof(Cl2)=Sof(Br1)=FVAR(4)
7.a Ternary CH refined with riding coordinates:
 C1C(H1C), C1C(H1CA), C2C(H2C), C2C(H2CA)
7.b Secondary CH2 refined with riding coordinates:
 C7A(H7AA,H7AB), C10B(H10B,H10C), C14A(H14A,H14B), C14B(H14C,H14D), C15B(H15A,
 H15B), C16B(H16A,H16B), C17B(H17B,H17C), C18B(H18A,H18B), C19B(H19A,H19B),
 C20B(H20B,H20C), C21A(H21A,H21B), C21B(H21C,H21D), C25B(H25A,H25B), C28A(H28A,
 H28B), C35A(H35A,H35B)
7.c Aromatic/amide H refined with riding coordinates:
 C2B(H2B), C3A(H3A), C6A(H6A), C6B(H6B), C10A(H10A), C12B(H12B), C13A(H13A),
 C13B(H13B), C17A(H17A), C20A(H20A), C23B(H23B), C24A(H24A), C24B(H24B),
 C27A(H27A), C28B(H28C), C30B(H30B), C31A(H31A), C34A(H34A)
7.d Idealised Me refined as rotating group:
 C8B(H8BA,H8BB,H8BC), C9B(H9BA,H9BB,H9BC), C32B(H32A,H32B,H32C), C33B(H33A,
 H33B,H33C), C34B(H34B,H34C,H34D), C36A(H36A,H36B,H36C), C37A(H37A,H37B,H37C),
 C38A(H38A,H38B,H38C), C39A(H39A,H39B,H39C), C40A(H40A,H40B,H40C), C41A(H41A,
 H41B,H41C), C42A(H42A,H42B,H42C), C43A(H43A,H43B,H43C), C44A(H44A,H44B,H44C),
 C45A(H45A,H45B,H45C), C7B(H7BA,H7BB,H7BC), C7(H7A,H7B,H7C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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
Ag1B Ag 0.88443(4) 0.29217(6) 0.46412(3) 0.03935(17) Uani 1 1 d . U . . .
Ag2B Ag 0.11817(5) 0.12887(8) 0.02279(4) 0.0544(2) Uani 1 1 d . U . . .
Cl2 Cl 0.9235(10) 0.4730(13) 0.4402(10) 0.0559(17) Uani 0.581(8) 1 d . U P A 1
Cl1 Cl 0.0657(16) -0.0246(16) 0.0588(14) 0.0681(11) Uani 0.419(8) 1 d . U P A 2
O1A O 0.3889(3) 0.5431(5) 0.1260(3) 0.0280(12) Uani 1 1 d . U . . .
O2A O 0.7195(3) 0.3911(5) 0.1991(3) 0.0333(13) Uani 1 1 d . U . . .
O3A O 0.4681(3) 0.2264(5) 0.0077(3) 0.0276(12) Uani 1 1 d . U . . .
O4A O 0.7365(3) 0.0203(5) 0.1904(3) 0.0344(13) Uani 1 1 d . U . . .
O5A O 0.4172(3) -0.0925(5) 0.1137(3) 0.0278(12) Uani 1 1 d . U . . .
O6A O 0.6312(3) -0.1403(5) 0.3775(2) 0.0276(12) Uani 1 1 d . U . . .
O7A O 0.3014(3) -0.0117(5) 0.2966(3) 0.0312(12) Uani 1 1 d . U . . .
O8A O 0.5372(4) 0.1880(5) 0.5093(3) 0.0339(13) Uani 1 1 d . U . . .
O9A O 0.2789(4) 0.3780(6) 0.3251(3) 0.0434(16) Uani 1 1 d . U . . .
O10A O 0.6139(4) 0.5103(5) 0.3846(3) 0.0319(13) Uani 1 1 d . U . . .
N1B N 0.8669(4) 0.1110(6) 0.5571(3) 0.0300(14) Uani 1 1 d . U . . .
N2B N 0.7908(4) 0.0818(6) 0.4543(3) 0.0295(14) Uani 1 1 d . U . . .
N3B N 0.2154(4) 0.3384(8) 0.0286(4) 0.0417(17) Uani 1 1 d . U . . .
N4B N 0.1397(5) 0.3111(8) -0.0726(4) 0.046(2) Uani 1 1 d . U . . .
C1A C 0.5265(5) 0.5270(7) 0.2114(4) 0.0254(15) Uani 1 1 d . U . . .
C1B C 0.8579(8) 0.1674(10) 0.7972(6) 0.073(3) Uani 1 1 d D U . . .
C1C C -0.0684(5) 0.2911(10) 0.0775(7) 0.081(3) Uani 1 1 d D U . . .
H1C H -0.0605 0.3318 0.0385 0.098 Uiso 0.67(5) 1 calc R . P B 1
H1CA H -0.0740 0.3233 0.0322 0.098 Uiso 0.33(5) 1 calc R . P B 2
C2A C 0.4734(4) 0.5071(7) 0.1461(4) 0.0243(14) Uani 1 1 d . U . . .
C2B C 0.9177(7) 0.0946(11) 0.7918(5) 0.066(3) Uani 1 1 d D U . . .
H2B H 0.9427 0.0483 0.8284 0.079 Uiso 1 1 calc R . . . .
C3A C 0.5010(4) 0.4477(6) 0.1001(4) 0.0225(14) Uani 1 1 d . U . . .
H3A H 0.4629 0.4335 0.0562 0.027 Uiso 1 1 calc R . . . .
C3B C 0.9409(6) 0.0898(9) 0.7320(4) 0.048(2) Uani 1 1 d D U . . .
C4A C 0.5839(4) 0.4090(6) 0.1177(4) 0.0227(14) Uani 1 1 d . U . . .
C4B C 0.9048(5) 0.1592(8) 0.6789(4) 0.0409(19) Uani 1 1 d D U . . .
C5A C 0.6381(4) 0.4301(7) 0.1838(4) 0.0260(15) Uani 1 1 d . U . . .
C5B C 0.8455(6) 0.2332(9) 0.6847(6) 0.050(2) Uani 1 1 d D U . . .
C6A C 0.6095(5) 0.4872(7) 0.2293(4) 0.0300(16) Uani 1 1 d . U . . .
H6A H 0.6470 0.4997 0.2737 0.036 Uiso 1 1 calc R . . . .
C6B C 0.8220(8) 0.2343(11) 0.7443(6) 0.070(3) Uani 1 1 d D U . . .
H6B H 0.7801 0.2826 0.7483 0.084 Uiso 1 1 calc R . . . .
C7A C 0.6138(5) 0.3443(7) 0.0684(4) 0.0253(15) Uani 1 1 d . U . . .
H7AA H 0.6734 0.3627 0.0723 0.030 Uiso 1 1 calc R . . . .
H7AB H 0.5783 0.3603 0.0213 0.030 Uiso 1 1 calc R . . . .
C8A C 0.6084(5) 0.2288(7) 0.0815(4) 0.0244(15) Uani 1 1 d . U . . .
C8B C 1.0035(6) 0.0064(11) 0.7265(5) 0.055(3) Uani 1 1 d . U . . .
H8BA H 0.9787 -0.0349 0.6853 0.083 Uiso 1 1 calc GR . . . .
H8BB H 1.0160 -0.0390 0.7666 0.083 Uiso 1 1 calc GR . . . .
H8BC H 1.0562 0.0393 0.7242 0.083 Uiso 1 1 calc GR . . . .
C9A C 0.5340(4) 0.1710(6) 0.0516(3) 0.0233(14) Uani 1 1 d . U . . .
C9B C 0.8101(7) 0.3109(10) 0.6301(7) 0.061(3) Uani 1 1 d . U . . .
H9BA H 0.8569 0.3453 0.6183 0.092 Uiso 1 1 calc GR . . . .
H9BB H 0.7772 0.3630 0.6461 0.092 Uiso 1 1 calc GR . . . .
H9BC H 0.7730 0.2757 0.5898 0.092 Uiso 1 1 calc GR . . . .
C10A C 0.5300(5) 0.0657(7) 0.0658(4) 0.0242(14) Uani 1 1 d . U . . .
H10A H 0.4801 0.0274 0.0432 0.029 Uiso 1 1 calc R . . . .
C10B C 0.9323(5) 0.1555(8) 0.6157(4) 0.0350(19) Uani 1 1 d . U . . .
H10B H 0.9458 0.2270 0.6042 0.042 Uiso 1 1 calc R . . . .
H10C H 0.9849 0.1133 0.6249 0.042 Uiso 1 1 calc R . . . .
C11A C 0.5982(5) 0.0145(7) 0.1129(4) 0.0253(14) Uani 1 1 d . U . . .
C11B C 0.8463(4) 0.1524(8) 0.4931(4) 0.0318(16) Uani 1 1 d . U . . .
C12A C 0.6722(5) 0.0724(7) 0.1436(4) 0.0274(15) Uani 1 1 d . U . . .
C12B C 0.8271(5) 0.0168(8) 0.5580(4) 0.0338(17) Uani 1 1 d . U . . .
H12B H 0.8323 -0.0271 0.5961 0.041 Uiso 1 1 calc R . . . .
C13A C 0.6768(5) 0.1769(7) 0.1270(4) 0.0268(15) Uani 1 1 d . U . . .
H13A H 0.7281 0.2142 0.1473 0.032 Uiso 1 1 calc R . . . .
C13B C 0.7786(5) 0.0005(8) 0.4926(4) 0.0333(17) Uani 1 1 d . U . . .
H13B H 0.7425 -0.0577 0.4764 0.040 Uiso 1 1 calc R . . . .
C14A C 0.5911(5) -0.0982(7) 0.1309(4) 0.0269(15) Uani 1 1 d . U . . .
H14A H 0.6482 -0.1309 0.1429 0.032 Uiso 1 1 calc R . . . .
H14B H 0.5537 -0.1352 0.0908 0.032 Uiso 1 1 calc R . . . .
C14B C 0.7473(5) 0.0981(8) 0.3819(4) 0.0336(19) Uani 1 1 d . U . . .
H14C H 0.7418 0.0305 0.3578 0.040 Uiso 1 1 calc R . . . .
H14D H 0.7822 0.1447 0.3628 0.040 Uiso 1 1 calc R . . . .
C15A C 0.5551(4) -0.1096(6) 0.1905(4) 0.0228(14) Uani 1 1 d . U . . .
C15B C 0.6599(5) 0.1453(8) 0.3693(4) 0.0331(18) Uani 1 1 d . U . . .
H15A H 0.6658 0.2141 0.3920 0.040 Uiso 1 1 calc R . . . .
H15B H 0.6259 0.1002 0.3902 0.040 Uiso 1 1 calc R . . . .
C16A C 0.4673(4) -0.1043(6) 0.1809(4) 0.0250(15) Uani 1 1 d . U . . .
C16B C 0.6125(5) 0.1588(7) 0.2940(4) 0.0282(17) Uani 1 1 d . U . . .
H16A H 0.6081 0.0904 0.2711 0.034 Uiso 1 1 calc R . . . .
H16B H 0.6455 0.2058 0.2734 0.034 Uiso 1 1 calc R . . . .
C17A C 0.4339(5) -0.1090(6) 0.2348(4) 0.0254(15) Uani 1 1 d . U . . .
H17A H 0.3741 -0.1041 0.2264 0.031 Uiso 1 1 calc R . . . .
C17B C 0.5233(5) 0.2033(8) 0.2816(4) 0.0313(18) Uani 1 1 d . U . . .
H17B H 0.5278 0.2751 0.3000 0.038 Uiso 1 1 calc R . . . .
H17C H 0.4923 0.1607 0.3064 0.038 Uiso 1 1 calc R . . . .
C18A C 0.4878(4) -0.1211(6) 0.3021(4) 0.0226(14) Uani 1 1 d . U . . .
C18B C 0.4727(5) 0.2054(8) 0.2058(4) 0.0313(18) Uani 1 1 d . U . . .
H18A H 0.5065 0.2421 0.1806 0.038 Uiso 1 1 calc R . . . .
H18B H 0.4638 0.1329 0.1886 0.038 Uiso 1 1 calc R . . . .
C19A C 0.5752(4) -0.1286(7) 0.3117(4) 0.0254(15) Uani 1 1 d . U . . .
C19B C 0.3869(5) 0.2584(8) 0.1918(4) 0.0331(19) Uani 1 1 d . U . . .
H19A H 0.3530 0.2220 0.2172 0.040 Uiso 1 1 calc R . . . .
H19B H 0.3956 0.3311 0.2085 0.040 Uiso 1 1 calc R . . . .
C20A C 0.6079(5) -0.1252(7) 0.2576(4) 0.0270(15) Uani 1 1 d . U . . .
H20A H 0.6675 -0.1335 0.2658 0.032 Uiso 1 1 calc R . . . .
C20B C 0.3376(5) 0.2589(8) 0.1167(4) 0.0326(18) Uani 1 1 d . U . . .
H20B H 0.3739 0.2875 0.0906 0.039 Uiso 1 1 calc R . . . .
H20C H 0.3222 0.1865 0.1012 0.039 Uiso 1 1 calc R . . . .
C21A C 0.4497(5) -0.1230(7) 0.3602(4) 0.0267(15) Uani 1 1 d . U . . .
H21A H 0.4888 -0.1605 0.3992 0.032 Uiso 1 1 calc R . . . .
H21B H 0.3952 -0.1619 0.3458 0.032 Uiso 1 1 calc R . . . .
C21B C 0.2578(5) 0.3232(9) 0.1031(4) 0.040(2) Uani 1 1 d . U . . .
H21C H 0.2177 0.2883 0.1234 0.048 Uiso 1 1 calc R . . . .
H21D H 0.2723 0.3921 0.1252 0.048 Uiso 1 1 calc R . . . .
C22A C 0.4336(5) -0.0150(7) 0.3828(4) 0.0237(14) Uani 1 1 d . U . . .
C22B C 0.1565(5) 0.2727(9) -0.0101(5) 0.043(2) Uani 1 1 d . U . . .
C23A C 0.3585(4) 0.0395(7) 0.3495(4) 0.0263(15) Uani 1 1 d . U . . .
C23B C 0.2366(6) 0.4143(9) -0.0090(5) 0.044(2) Uani 1 1 d . U . . .
H23B H 0.2774 0.4680 0.0071 0.052 Uiso 1 1 calc R . . . .
C24A C 0.3451(5) 0.1385(8) 0.3696(4) 0.0294(15) Uani 1 1 d . U . . .
H24A H 0.2939 0.1739 0.3463 0.035 Uiso 1 1 calc R . . . .
C24B C 0.1881(6) 0.3983(10) -0.0740(5) 0.048(2) Uani 1 1 d . U . . .
H24B H 0.1874 0.4389 -0.1127 0.058 Uiso 1 1 calc R . . . .
C25A C 0.4059(5) 0.1884(7) 0.4241(4) 0.0253(15) Uani 1 1 d . U . . .
C25B C 0.0711(6) 0.2686(10) -0.1318(5) 0.052(3) Uani 1 1 d . U . . .
H25A H 0.0165 0.3028 -0.1340 0.063 Uiso 1 1 calc R . . . .
H25B H 0.0647 0.1931 -0.1249 0.063 Uiso 1 1 calc R . . . .
C26A C 0.4803(5) 0.1339(7) 0.4568(3) 0.0282(14) Uani 1 1 d . U . . .
C26B C 0.0895(5) 0.2850(10) -0.1988(4) 0.0432(18) Uani 1 1 d . U . . .
C27A C 0.4929(5) 0.0344(7) 0.4370(4) 0.0255(14) Uani 1 1 d . U . . .
H27A H 0.5434 -0.0016 0.4609 0.031 Uiso 1 1 calc R . . . .
C27B C 0.1476(6) 0.2195(9) -0.2165(5) 0.049(2) Uani 1 1 d . U . . .
C28A C 0.3934(5) 0.2969(8) 0.4426(4) 0.0310(15) Uani 1 1 d . U . . .
H28A H 0.4269 0.3090 0.4907 0.037 Uiso 1 1 calc R . . . .
H28B H 0.3325 0.3078 0.4384 0.037 Uiso 1 1 calc R . . . .
C28B C 0.1610(6) 0.2317(10) -0.2794(5) 0.048(2) Uani 1 1 d . U . . .
H28C H 0.2017 0.1889 -0.2908 0.058 Uiso 1 1 calc R . . . .
C29A C 0.4205(5) 0.3761(7) 0.3974(4) 0.0285(16) Uani 1 1 d . U . . .
C29B C 0.1168(5) 0.3037(10) -0.3254(5) 0.046(2) Uani 1 1 d . U . . .
C30A C 0.3623(5) 0.4140(7) 0.3385(4) 0.0310(16) Uani 1 1 d . U . . .
C30B C 0.0602(5) 0.3688(8) -0.3078(5) 0.0400(19) Uani 1 1 d . U . . .
H30B H 0.0297 0.4191 -0.3397 0.048 Uiso 1 1 calc R . . . .
C31A C 0.3874(5) 0.4831(7) 0.2973(4) 0.0304(16) Uani 1 1 d . U . . .
H31A H 0.3463 0.5092 0.2576 0.037 Uiso 1 1 calc R . . . .
C31B C 0.0468(5) 0.3623(9) -0.2445(5) 0.0412(19) Uani 1 1 d . U . . .
C32A C 0.4710(5) 0.5154(7) 0.3122(4) 0.0282(16) Uani 1 1 d . U . . .
C32B C 0.1955(8) 0.1356(11) -0.1674(6) 0.071(3) Uani 1 1 d . U . . .
H32A H 0.2189 0.1656 -0.1218 0.107 Uiso 1 1 calc GR . . . .
H32B H 0.2420 0.1084 -0.1829 0.107 Uiso 1 1 calc GR . . . .
H32C H 0.1563 0.0788 -0.1658 0.107 Uiso 1 1 calc GR . . . .
C33A C 0.5311(5) 0.4778(7) 0.3719(4) 0.0292(15) Uani 1 1 d . U . . .
C33B C 0.1304(7) 0.3114(12) -0.3958(6) 0.062(3) Uani 1 1 d . U . . .
H33A H 0.0918 0.3639 -0.4232 0.093 Uiso 1 1 calc GR . . . .
H33B H 0.1187 0.2437 -0.4187 0.093 Uiso 1 1 calc GR . . . .
H33C H 0.1895 0.3315 -0.3904 0.093 Uiso 1 1 calc GR . . . .
C34A C 0.5053(5) 0.4075(7) 0.4135(4) 0.0274(15) Uani 1 1 d . U . . .
H34A H 0.5459 0.3809 0.4532 0.033 Uiso 1 1 calc R . . . .
C34B C -0.0136(6) 0.4360(10) -0.2273(6) 0.053(3) Uani 1 1 d . U . . .
H34B H -0.0644 0.3979 -0.2252 0.080 Uiso 1 1 calc GR . . . .
H34C H -0.0303 0.4901 -0.2624 0.080 Uiso 1 1 calc GR . . . .
H34D H 0.0141 0.4683 -0.1830 0.080 Uiso 1 1 calc GR . . . .
C35A C 0.4962(5) 0.5874(7) 0.2630(4) 0.0316(16) Uani 1 1 d . U . . .
H35A H 0.4467 0.6309 0.2388 0.038 Uiso 1 1 calc R . . . .
H35B H 0.5422 0.6344 0.2890 0.038 Uiso 1 1 calc R . . . .
C36A C 0.3789(5) 0.6369(8) 0.0880(5) 0.038(2) Uani 1 1 d . U . . .
H36A H 0.3996 0.6267 0.0486 0.058 Uiso 1 1 calc GR . . . .
H36B H 0.4118 0.6925 0.1169 0.058 Uiso 1 1 calc GR . . . .
H36C H 0.3186 0.6564 0.0724 0.058 Uiso 1 1 calc GR . . . .
C37A C 0.7720(5) 0.3986(9) 0.2675(4) 0.040(2) Uani 1 1 d . U . . .
H37A H 0.8253 0.3607 0.2728 0.060 Uiso 1 1 calc GR . . . .
H37B H 0.7424 0.3684 0.2977 0.060 Uiso 1 1 calc GR . . . .
H37C H 0.7848 0.4720 0.2793 0.060 Uiso 1 1 calc GR . . . .
C38A C 0.3950(5) 0.1684(8) -0.0303(4) 0.0325(18) Uani 1 1 d . U . . .
H38A H 0.3549 0.2150 -0.0620 0.049 Uiso 1 1 calc GR . . . .
H38B H 0.3674 0.1372 0.0010 0.049 Uiso 1 1 calc GR . . . .
H38C H 0.4128 0.1132 -0.0560 0.049 Uiso 1 1 calc GR . . . .
C39A C 0.8102(5) 0.0809(8) 0.2245(4) 0.0337(18) Uani 1 1 d . U . . .
H39A H 0.8416 0.0982 0.1925 0.051 Uiso 1 1 calc GR . . . .
H39B H 0.8470 0.0406 0.2625 0.051 Uiso 1 1 calc GR . . . .
H39C H 0.7923 0.1452 0.2419 0.051 Uiso 1 1 calc GR . . . .
C40A C 0.3289(5) -0.0776(9) 0.1026(4) 0.038(2) Uani 1 1 d . U . . .
H40A H 0.3005 -0.0672 0.0539 0.057 Uiso 1 1 calc GR . . . .
H40B H 0.3201 -0.0162 0.1279 0.057 Uiso 1 1 calc GR . . . .
H40C H 0.3050 -0.1391 0.1184 0.057 Uiso 1 1 calc GR . . . .
C41A C 0.6495(5) -0.2465(8) 0.3971(4) 0.0333(18) Uani 1 1 d . U . . .
H41A H 0.6775 -0.2797 0.3668 0.050 Uiso 1 1 calc GR . . . .
H41B H 0.5963 -0.2833 0.3940 0.050 Uiso 1 1 calc GR . . . .
H41C H 0.6873 -0.2495 0.4441 0.050 Uiso 1 1 calc GR . . . .
C42A C 0.2276(5) 0.0471(9) 0.2573(5) 0.044(2) Uani 1 1 d . U . . .
H42A H 0.1957 0.0061 0.2176 0.065 Uiso 1 1 calc GR . . . .
H42B H 0.2464 0.1125 0.2419 0.065 Uiso 1 1 calc GR . . . .
H42C H 0.1909 0.0623 0.2857 0.065 Uiso 1 1 calc GR . . . .
C43A C 0.6129(5) 0.1370(7) 0.5465(4) 0.0302(16) Uani 1 1 d . U . . .
H43A H 0.6465 0.1200 0.5160 0.045 Uiso 1 1 calc GR . . . .
H43B H 0.5986 0.0728 0.5664 0.045 Uiso 1 1 calc GR . . . .
H43C H 0.6461 0.1828 0.5830 0.045 Uiso 1 1 calc GR . . . .
C44A C 0.2180(6) 0.4195(14) 0.2725(5) 0.073(5) Uani 1 1 d . U . . .
H44A H 0.2362 0.4169 0.2314 0.109 Uiso 1 1 calc GR . . . .
H44B H 0.2082 0.4920 0.2828 0.109 Uiso 1 1 calc GR . . . .
H44C H 0.1651 0.3797 0.2649 0.109 Uiso 1 1 calc GR . . . .
C45A C 0.6740(6) 0.4816(9) 0.4488(5) 0.043(2) Uani 1 1 d . U . . .
H45A H 0.7300 0.5108 0.4519 0.065 Uiso 1 1 calc GR . . . .
H45B H 0.6781 0.4055 0.4521 0.065 Uiso 1 1 calc GR . . . .
H45C H 0.6547 0.5089 0.4861 0.065 Uiso 1 1 calc GR . . . .
Cl1C Cl -0.0980(14) 0.1601(8) 0.0562(11) 0.101(4) Uani 0.67(5) 1 d D U P B 1
Cl2C Cl 0.0295(8) 0.268(2) 0.1433(7) 0.114(5) Uani 0.67(5) 1 d D U P B 1
Cl3C Cl -0.1415(9) 0.3492(12) 0.1138(10) 0.074(3) Uani 0.67(5) 1 d D U P B 1
C7B C 0.811(4) 0.176(4) 0.854(3) 0.089(10) Uani 0.55(10) 1 d D U P C 1
H7BA H 0.8182 0.1110 0.8798 0.134 Uiso 0.55(10) 1 calc GR . P C 1
H7BB H 0.7503 0.1894 0.8322 0.134 Uiso 0.55(10) 1 calc GR . P C 1
H7BC H 0.8358 0.2338 0.8848 0.134 Uiso 0.55(10) 1 calc GR . P C 1
Cl4C Cl -0.123(2) 0.168(2) 0.0538(17) 0.091(7) Uani 0.33(5) 1 d D U P B 2
Cl5C Cl 0.0366(8) 0.326(4) 0.125(2) 0.113(11) Uani 0.33(5) 1 d D U P B 2
Cl6C Cl -0.1355(17) 0.372(3) 0.1096(17) 0.083(9) Uani 0.33(5) 1 d D U P B 2
C7 C 0.852(5) 0.160(5) 0.8729(17) 0.081(10) Uani 0.45(10) 1 d D U P C 2
H7A H 0.8801 0.0962 0.8946 0.122 Uiso 0.45(10) 1 calc GR . P C 2
H7B H 0.7917 0.1580 0.8714 0.122 Uiso 0.45(10) 1 calc GR . P C 2
H7C H 0.8794 0.2206 0.8991 0.122 Uiso 0.45(10) 1 calc GR . P C 2
C2C C 0.0537(6) 0.2249(11) 0.3958(6) 0.074(3) Uani 1 1 d D U . . .
H2C H 0.0356 0.2880 0.4164 0.089 Uiso 0.744(17) 1 calc R . P D 1
H2CA H 0.0297 0.2852 0.4147 0.089 Uiso 0.256(17) 1 calc R . P D 2
Cl00 Cl -0.0191(5) 0.2032(6) 0.3193(4) 0.097(3) Uani 0.744(17) 1 d D U P D 1
Cl06 Cl 0.0547(3) 0.1158(4) 0.4509(3) 0.0673(17) Uani 0.744(17) 1 d D U P D 1
Cl07 Cl 0.1561(3) 0.2467(8) 0.3916(6) 0.069(2) Uani 0.744(17) 1 d D U P D 1
Cl7 Cl 0.011(2) 0.1098(14) 0.4110(19) 0.124(8) Uani 0.256(17) 1 d D U P D 2
Cl8 Cl 0.0115(14) 0.220(2) 0.3028(9) 0.104(6) Uani 0.256(17) 1 d D U P D 2
Cl14 Cl 0.1630(11) 0.234(4) 0.4149(17) 0.096(10) Uani 0.256(17) 1 d D U P D 2
Br2 Br 0.9361(5) 0.4488(7) 0.4317(6) 0.0559(17) Uani 0.419(8) 1 d . U P A 2
Br1 Br 0.0813(4) -0.0456(4) 0.0576(4) 0.0681(11) Uani 0.581(8) 1 d . U P A 1


_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
Ag1B Cl2 2.498(19) . ?
Ag1B C11B 2.048(10) . ?
Ag1B Br2 2.357(10) . ?
Ag2B Cl1 2.36(2) . ?
Ag2B C22B 2.128(11) . ?
Ag2B Br1 2.483(6) . ?
O1A C2A 1.404(9) . ?
O1A C36A 1.420(11) . ?
O2A C5A 1.376(9) . ?
O2A C37A 1.416(10) . ?
O3A C9A 1.380(9) . ?
O3A C38A 1.430(9) . ?
O4A C12A 1.371(10) . ?
O4A C39A 1.434(10) . ?
O5A C16A 1.388(8) . ?
O5A C40A 1.414(9) . ?
O6A C19A 1.398(8) . ?
O6A C41A 1.428(11) . ?
O7A C23A 1.373(9) . ?
O7A C42A 1.452(11) . ?
O8A C26A 1.386(9) . ?
O8A C43A 1.411(10) . ?
O9A C30A 1.396(10) . ?
O9A C44A 1.344(12) . ?
O10A C33A 1.373(10) . ?
O10A C45A 1.440(10) . ?
N1B C10B 1.468(10) . ?
N1B C11B 1.367(11) . ?
N1B C12B 1.378(13) . ?
N2B C11B 1.361(11) . ?
N2B C13B 1.359(12) . ?
N2B C14B 1.461(10) . ?
N3B C21B 1.495(11) . ?
N3B C22B 1.349(13) . ?
N3B C23B 1.354(14) . ?
N4B C22B 1.327(13) . ?
N4B C24B 1.380(15) . ?
N4B C25B 1.493(11) . ?
C1A C2A 1.388(10) . ?
C1A C6A 1.401(11) . ?
C1A C35A 1.517(11) . ?
C1B C2B 1.387(14) . ?
C1B C6B 1.375(14) . ?
C1B C7B 1.59(2) . ?
C1B C7 1.60(2) . ?
C1C H1C 1.0000 . ?
C1C H1CA 1.0000 . ?
C1C Cl1C 1.769(15) . ?
C1C Cl2C 1.789(13) . ?
C1C Cl3C 1.764(13) . ?
C1C Cl4C 1.807(17) . ?
C1C Cl5C 1.768(14) . ?
C1C Cl6C 1.786(16) . ?
C2A C3A 1.395(11) . ?
C2B H2B 0.9500 . ?
C2B C3B 1.397(11) . ?
C3A H3A 0.9500 . ?
C3A C4A 1.394(10) . ?
C3B C4B 1.396(12) . ?
C3B C8B 1.513(17) . ?
C4A C5A 1.409(10) . ?
C4A C7A 1.507(11) . ?
C4B C5B 1.393(11) . ?
C4B C10B 1.504(12) . ?
C5A C6A 1.380(12) . ?
C5B C6B 1.394(12) . ?
C5B C9B 1.484(18) . ?
C6A H6A 0.9500 . ?
C6B H6B 0.9500 . ?
C7A H7AA 0.9900 . ?
C7A H7AB 0.9900 . ?
C7A C8A 1.514(12) . ?
C8A C9A 1.406(11) . ?
C8A C13A 1.398(11) . ?
C8B H8BA 0.9800 . ?
C8B H8BB 0.9800 . ?
C8B H8BC 0.9800 . ?
C9A C10A 1.390(12) . ?
C9B H9BA 0.9800 . ?
C9B H9BB 0.9800 . ?
C9B H9BC 0.9800 . ?
C10A H10A 0.9500 . ?
C10A C11A 1.405(11) . ?
C10B H10B 0.9900 . ?
C10B H10C 0.9900 . ?
C11A C12A 1.405(11) . ?
C11A C14A 1.507(12) . ?
C12A C13A 1.392(12) . ?
C12B H12B 0.9500 . ?
C12B C13B 1.359(12) . ?
C13A H13A 0.9500 . ?
C13B H13B 0.9500 . ?
C14A H14A 0.9900 . ?
C14A H14B 0.9900 . ?
C14A C15A 1.524(11) . ?
C14B H14C 0.9900 . ?
C14B H14D 0.9900 . ?
C14B C15B 1.509(11) . ?
C15A C16A 1.400(9) . ?
C15A C20A 1.406(10) . ?
C15B H15A 0.9900 . ?
C15B H15B 0.9900 . ?
C15B C16B 1.522(10) . ?
C16A C17A 1.382(11) . ?
C16B H16A 0.9900 . ?
C16B H16B 0.9900 . ?
C16B C17B 1.523(11) . ?
C17A H17A 0.9500 . ?
C17A C18A 1.411(10) . ?
C17B H17B 0.9900 . ?
C17B H17C 0.9900 . ?
C17B C18B 1.532(10) . ?
C18A C19A 1.397(10) . ?
C18A C21A 1.509(10) . ?
C18B H18A 0.9900 . ?
C18B H18B 0.9900 . ?
C18B C19B 1.516(12) . ?
C19A C20A 1.377(11) . ?
C19B H19A 0.9900 . ?
C19B H19B 0.9900 . ?
C19B C20B 1.513(10) . ?
C20A H20A 0.9500 . ?
C20B H20B 0.9900 . ?
C20B H20C 0.9900 . ?
C20B C21B 1.504(12) . ?
C21A H21A 0.9900 . ?
C21A H21B 0.9900 . ?
C21A C22A 1.513(12) . ?
C21B H21C 0.9900 . ?
C21B H21D 0.9900 . ?
C22A C23A 1.405(11) . ?
C22A C27A 1.393(11) . ?
C23A C24A 1.375(13) . ?
C23B H23B 0.9500 . ?
C23B C24B 1.351(13) . ?
C24A H24A 0.9500 . ?
C24A C25A 1.412(11) . ?
C24B H24B 0.9500 . ?
C25A C26A 1.394(11) . ?
C25A C28A 1.475(13) . ?
C25B H25A 0.9900 . ?
C25B H25B 0.9900 . ?
C25B C26B 1.514(14) . ?
C26A C27A 1.376(12) . ?
C26B C27B 1.402(15) . ?
C26B C31B 1.401(15) . ?
C27A H27A 0.9500 . ?
C27B C28B 1.388(16) . ?
C27B C32B 1.525(16) . ?
C28A H28A 0.9900 . ?
C28A H28B 0.9900 . ?
C28A C29A 1.532(12) . ?
C28B H28C 0.9500 . ?
C28B C29B 1.365(16) . ?
C29A C30A 1.387(11) . ?
C29A C34A 1.394(11) . ?
C29B C30B 1.379(15) . ?
C29B C33B 1.536(15) . ?
C30A C31A 1.375(12) . ?
C30B H30B 0.9500 . ?
C30B C31B 1.391(14) . ?
C31A H31A 0.9500 . ?
C31A C32A 1.381(11) . ?
C31B C34B 1.492(15) . ?
C32A C33A 1.410(11) . ?
C32A C35A 1.520(12) . ?
C32B H32A 0.9800 . ?
C32B H32B 0.9800 . ?
C32B H32C 0.9800 . ?
C33A C34A 1.396(12) . ?
C33B H33A 0.9800 . ?
C33B H33B 0.9800 . ?
C33B H33C 0.9800 . ?
C34A H34A 0.9500 . ?
C34B H34B 0.9800 . ?
C34B H34C 0.9800 . ?
C34B H34D 0.9800 . ?
C35A H35A 0.9900 . ?
C35A H35B 0.9900 . ?
C36A H36A 0.9800 . ?
C36A H36B 0.9800 . ?
C36A H36C 0.9800 . ?
C37A H37A 0.9800 . ?
C37A H37B 0.9800 . ?
C37A H37C 0.9800 . ?
C38A H38A 0.9800 . ?
C38A H38B 0.9800 . ?
C38A H38C 0.9800 . ?
C39A H39A 0.9800 . ?
C39A H39B 0.9800 . ?
C39A H39C 0.9800 . ?
C40A H40A 0.9800 . ?
C40A H40B 0.9800 . ?
C40A H40C 0.9800 . ?
C41A H41A 0.9800 . ?
C41A H41B 0.9800 . ?
C41A H41C 0.9800 . ?
C42A H42A 0.9800 . ?
C42A H42B 0.9800 . ?
C42A H42C 0.9800 . ?
C43A H43A 0.9800 . ?
C43A H43B 0.9800 . ?
C43A H43C 0.9800 . ?
C44A H44A 0.9800 . ?
C44A H44B 0.9800 . ?
C44A H44C 0.9800 . ?
C45A H45A 0.9800 . ?
C45A H45B 0.9800 . ?
C45A H45C 0.9800 . ?
C7B H7BA 0.9800 . ?
C7B H7BB 0.9800 . ?
C7B H7BC 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C2C H2C 1.0000 . ?
C2C H2CA 1.0000 . ?
C2C Cl00 1.691(11) . ?
C2C Cl06 1.800(12) . ?
C2C Cl07 1.736(11) . ?
C2C Cl7 1.704(15) . ?
C2C Cl8 1.832(16) . ?
C2C Cl14 1.726(17) . ?

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
C11B Ag1B Cl2 172.6(4) . . ?
C11B Ag1B Br2 176.7(3) . . ?
C22B Ag2B Cl1 175.7(5) . . ?
C22B Ag2B Br1 175.7(3) . . ?
C2A O1A C36A 112.3(6) . . ?
C5A O2A C37A 117.6(7) . . ?
C9A O3A C38A 117.0(6) . . ?
C12A O4A C39A 116.0(7) . . ?
C16A O5A C40A 116.6(6) . . ?
C19A O6A C41A 113.5(6) . . ?
C23A O7A C42A 116.8(7) . . ?
C26A O8A C43A 118.0(7) . . ?
C44A O9A C30A 118.6(8) . . ?
C33A O10A C45A 117.6(7) . . ?
C11B N1B C10B 123.2(8) . . ?
C11B N1B C12B 112.0(7) . . ?
C12B N1B C10B 124.4(7) . . ?
C11B N2B C14B 122.5(8) . . ?
C13B N2B C11B 111.3(7) . . ?
C13B N2B C14B 126.1(7) . . ?
C22B N3B C21B 123.7(9) . . ?
C22B N3B C23B 112.1(8) . . ?
C23B N3B C21B 124.1(8) . . ?
C22B N4B C24B 111.6(8) . . ?
C22B N4B C25B 122.8(9) . . ?
C24B N4B C25B 125.4(8) . . ?
C2A C1A C6A 117.8(7) . . ?
C2A C1A C35A 121.9(7) . . ?
C6A C1A C35A 120.2(7) . . ?
C2B C1B C7B 129(3) . . ?
C2B C1B C7 107(3) . . ?
C6B C1B C2B 120.2(11) . . ?
C6B C1B C7B 111(3) . . ?
C6B C1B C7 132(3) . . ?
Cl1C C1C H1C 113.0 . . ?
Cl1C C1C Cl2C 98.4(15) . . ?
Cl2C C1C H1C 113.0 . . ?
Cl3C C1C H1C 113.0 . . ?
Cl3C C1C Cl1C 109.6(10) . . ?
Cl3C C1C Cl2C 108.9(9) . . ?
Cl4C C1C H1CA 102.2 . . ?
Cl5C C1C H1CA 102.2 . . ?
Cl5C C1C Cl4C 134(3) . . ?
Cl5C C1C Cl6C 104.8(14) . . ?
Cl6C C1C H1CA 102.2 . . ?
Cl6C C1C Cl4C 107.5(16) . . ?
C1A C2A O1A 120.2(7) . . ?
C1A C2A C3A 121.2(7) . . ?
C3A C2A O1A 118.6(6) . . ?
C1B C2B H2B 120.3 . . ?
C1B C2B C3B 119.4(12) . . ?
C3B C2B H2B 120.3 . . ?
C2A C3A H3A 119.5 . . ?
C4A C3A C2A 120.9(6) . . ?
C4A C3A H3A 119.5 . . ?
C2B C3B C8B 118.1(10) . . ?
C4B C3B C2B 119.8(10) . . ?
C4B C3B C8B 122.1(8) . . ?
C3A C4A C5A 117.8(7) . . ?
C3A C4A C7A 121.0(6) . . ?
C5A C4A C7A 121.2(6) . . ?
C3B C4B C10B 119.3(8) . . ?
C5B C4B C3B 120.8(9) . . ?
C5B C4B C10B 119.9(9) . . ?
O2A C5A C4A 116.1(7) . . ?
O2A C5A C6A 123.1(7) . . ?
C6A C5A C4A 120.8(7) . . ?
C4B C5B C6B 118.1(11) . . ?
C4B C5B C9B 121.2(9) . . ?
C6B C5B C9B 120.7(10) . . ?
C1A C6A H6A 119.3 . . ?
C5A C6A C1A 121.4(7) . . ?
C5A C6A H6A 119.3 . . ?
C1B C6B C5B 121.7(12) . . ?
C1B C6B H6B 119.2 . . ?
C5B C6B H6B 119.2 . . ?
C4A C7A H7AA 109.3 . . ?
C4A C7A H7AB 109.3 . . ?
C4A C7A C8A 111.7(6) . . ?
H7AA C7A H7AB 107.9 . . ?
C8A C7A H7AA 109.3 . . ?
C8A C7A H7AB 109.3 . . ?
C9A C8A C7A 121.9(7) . . ?
C13A C8A C7A 120.5(7) . . ?
C13A C8A C9A 117.5(8) . . ?
C3B C8B H8BA 109.5 . . ?
C3B C8B H8BB 109.5 . . ?
C3B C8B H8BC 109.5 . . ?
H8BA C8B H8BB 109.5 . . ?
H8BA C8B H8BC 109.5 . . ?
H8BB C8B H8BC 109.5 . . ?
O3A C9A C8A 115.1(7) . . ?
O3A C9A C10A 124.1(7) . . ?
C10A C9A C8A 120.8(7) . . ?
C5B C9B H9BA 109.5 . . ?
C5B C9B H9BB 109.5 . . ?
C5B C9B H9BC 109.5 . . ?
H9BA C9B H9BB 109.5 . . ?
H9BA C9B H9BC 109.5 . . ?
H9BB C9B H9BC 109.5 . . ?
C9A C10A H10A 119.3 . . ?
C9A C10A C11A 121.4(7) . . ?
C11A C10A H10A 119.3 . . ?
N1B C10B C4B 112.7(7) . . ?
N1B C10B H10B 109.1 . . ?
N1B C10B H10C 109.1 . . ?
C4B C10B H10B 109.1 . . ?
C4B C10B H10C 109.1 . . ?
H10B C10B H10C 107.8 . . ?
C10A C11A C14A 120.9(7) . . ?
C12A C11A C10A 117.9(8) . . ?
C12A C11A C14A 121.2(7) . . ?
N1B C11B Ag1B 127.8(6) . . ?
N2B C11B Ag1B 128.6(6) . . ?
N2B C11B N1B 103.5(8) . . ?
O4A C12A C11A 116.0(8) . . ?
O4A C12A C13A 123.7(7) . . ?
C13A C12A C11A 120.3(7) . . ?
N1B C12B H12B 127.4 . . ?
C13B C12B N1B 105.2(8) . . ?
C13B C12B H12B 127.4 . . ?
C8A C13A H13A 119.0 . . ?
C12A C13A C8A 122.1(7) . . ?
C12A C13A H13A 119.0 . . ?
N2B C13B C12B 108.1(8) . . ?
N2B C13B H13B 125.9 . . ?
C12B C13B H13B 125.9 . . ?
C11A C14A H14A 109.3 . . ?
C11A C14A H14B 109.3 . . ?
C11A C14A C15A 111.6(6) . . ?
H14A C14A H14B 108.0 . . ?
C15A C14A H14A 109.3 . . ?
C15A C14A H14B 109.3 . . ?
N2B C14B H14C 109.1 . . ?
N2B C14B H14D 109.1 . . ?
N2B C14B C15B 112.4(6) . . ?
H14C C14B H14D 107.9 . . ?
C15B C14B H14C 109.1 . . ?
C15B C14B H14D 109.1 . . ?
C16A C15A C14A 121.2(6) . . ?
C16A C15A C20A 116.9(7) . . ?
C20A C15A C14A 121.9(6) . . ?
C14B C15B H15A 109.0 . . ?
C14B C15B H15B 109.0 . . ?
C14B C15B C16B 112.9(6) . . ?
H15A C15B H15B 107.8 . . ?
C16B C15B H15A 109.0 . . ?
C16B C15B H15B 109.0 . . ?
O5A C16A C15A 115.1(6) . . ?
C17A C16A O5A 123.0(6) . . ?
C17A C16A C15A 121.9(6) . . ?
C15B C16B H16A 109.1 . . ?
C15B C16B H16B 109.1 . . ?
C15B C16B C17B 112.6(6) . . ?
H16A C16B H16B 107.8 . . ?
C17B C16B H16A 109.1 . . ?
C17B C16B H16B 109.1 . . ?
C16A C17A H17A 119.6 . . ?
C16A C17A C18A 120.7(7) . . ?
C18A C17A H17A 119.6 . . ?
C16B C17B H17B 109.2 . . ?
C16B C17B H17C 109.2 . . ?
C16B C17B C18B 112.2(6) . . ?
H17B C17B H17C 107.9 . . ?
C18B C17B H17B 109.2 . . ?
C18B C17B H17C 109.2 . . ?
C17A C18A C21A 119.5(6) . . ?
C19A C18A C17A 117.4(7) . . ?
C19A C18A C21A 123.0(6) . . ?
C17B C18B H18A 109.0 . . ?
C17B C18B H18B 109.0 . . ?
H18A C18B H18B 107.8 . . ?
C19B C18B C17B 113.0(7) . . ?
C19B C18B H18A 109.0 . . ?
C19B C18B H18B 109.0 . . ?
C18A C19A O6A 119.5(6) . . ?
C20A C19A O6A 118.9(6) . . ?
C20A C19A C18A 121.5(6) . . ?
C18B C19B H19A 109.2 . . ?
C18B C19B H19B 109.2 . . ?
H19A C19B H19B 107.9 . . ?
C20B C19B C18B 112.2(7) . . ?
C20B C19B H19A 109.2 . . ?
C20B C19B H19B 109.2 . . ?
C15A C20A H20A 119.3 . . ?
C19A C20A C15A 121.5(7) . . ?
C19A C20A H20A 119.3 . . ?
C19B C20B H20B 109.4 . . ?
C19B C20B H20C 109.4 . . ?
H20B C20B H20C 108.0 . . ?
C21B C20B C19B 111.2(7) . . ?
C21B C20B H20B 109.4 . . ?
C21B C20B H20C 109.4 . . ?
C18A C21A H21A 109.1 . . ?
C18A C21A H21B 109.1 . . ?
C18A C21A C22A 112.5(7) . . ?
H21A C21A H21B 107.8 . . ?
C22A C21A H21A 109.1 . . ?
C22A C21A H21B 109.1 . . ?
N3B C21B C20B 111.9(7) . . ?
N3B C21B H21C 109.2 . . ?
N3B C21B H21D 109.2 . . ?
C20B C21B H21C 109.2 . . ?
C20B C21B H21D 109.2 . . ?
H21C C21B H21D 107.9 . . ?
C23A C22A C21A 121.1(7) . . ?
C27A C22A C21A 121.3(7) . . ?
C27A C22A C23A 117.7(8) . . ?
N3B C22B Ag2B 125.7(7) . . ?
N4B C22B Ag2B 129.5(7) . . ?
N4B C22B N3B 104.1(9) . . ?
O7A C23A C22A 116.1(7) . . ?
O7A C23A C24A 123.2(7) . . ?
C24A C23A C22A 120.7(7) . . ?
N3B C23B H23B 126.9 . . ?
C24B C23B N3B 106.2(9) . . ?
C24B C23B H23B 126.9 . . ?
C23A C24A H24A 119.4 . . ?
C23A C24A C25A 121.2(7) . . ?
C25A C24A H24A 119.4 . . ?
N4B C24B H24B 127.0 . . ?
C23B C24B N4B 106.0(9) . . ?
C23B C24B H24B 127.0 . . ?
C24A C25A C28A 120.9(7) . . ?
C26A C25A C24A 117.7(8) . . ?
C26A C25A C28A 121.3(7) . . ?
N4B C25B H25A 109.1 . . ?
N4B C25B H25B 109.1 . . ?
N4B C25B C26B 112.6(8) . . ?
H25A C25B H25B 107.8 . . ?
C26B C25B H25A 109.1 . . ?
C26B C25B H25B 109.1 . . ?
O8A C26A C25A 114.4(8) . . ?
C27A C26A O8A 124.7(7) . . ?
C27A C26A C25A 120.8(7) . . ?
C27B C26B C25B 119.6(10) . . ?
C31B C26B C25B 120.8(10) . . ?
C31B C26B C27B 119.6(9) . . ?
C22A C27A H27A 119.1 . . ?
C26A C27A C22A 121.9(7) . . ?
C26A C27A H27A 119.1 . . ?
C26B C27B C32B 120.5(11) . . ?
C28B C27B C26B 119.2(10) . . ?
C28B C27B C32B 120.2(11) . . ?
C25A C28A H28A 109.1 . . ?
C25A C28A H28B 109.1 . . ?
C25A C28A C29A 112.4(6) . . ?
H28A C28A H28B 107.9 . . ?
C29A C28A H28A 109.1 . . ?
C29A C28A H28B 109.1 . . ?
C27B C28B H28C 119.2 . . ?
C29B C28B C27B 121.5(10) . . ?
C29B C28B H28C 119.2 . . ?
C30A C29A C28A 120.9(7) . . ?
C30A C29A C34A 118.9(8) . . ?
C34A C29A C28A 120.2(7) . . ?
C28B C29B C30B 119.2(9) . . ?
C28B C29B C33B 119.9(10) . . ?
C30B C29B C33B 120.8(10) . . ?
C29A C30A O9A 115.7(8) . . ?
C31A C30A O9A 123.6(7) . . ?
C31A C30A C29A 120.7(7) . . ?
C29B C30B H30B 119.3 . . ?
C29B C30B C31B 121.5(10) . . ?
C31B C30B H30B 119.3 . . ?
C30A C31A H31A 119.3 . . ?
C30A C31A C32A 121.4(7) . . ?
C32A C31A H31A 119.3 . . ?
C26B C31B C34B 121.7(9) . . ?
C30B C31B C26B 118.8(9) . . ?
C30B C31B C34B 119.4(9) . . ?
C31A C32A C33A 118.8(8) . . ?
C31A C32A C35A 119.3(7) . . ?
C33A C32A C35A 121.9(7) . . ?
C27B C32B H32A 109.5 . . ?
C27B C32B H32B 109.5 . . ?
C27B C32B H32C 109.5 . . ?
H32A C32B H32B 109.5 . . ?
H32A C32B H32C 109.5 . . ?
H32B C32B H32C 109.5 . . ?
O10A C33A C32A 117.1(7) . . ?
O10A C33A C34A 123.3(7) . . ?
C34A C33A C32A 119.5(7) . . ?
C29B C33B H33A 109.5 . . ?
C29B C33B H33B 109.5 . . ?
C29B C33B H33C 109.5 . . ?
H33A C33B H33B 109.5 . . ?
H33A C33B H33C 109.5 . . ?
H33B C33B H33C 109.5 . . ?
C29A C34A C33A 120.7(7) . . ?
C29A C34A H34A 119.6 . . ?
C33A C34A H34A 119.6 . . ?
C31B C34B H34B 109.5 . . ?
C31B C34B H34C 109.5 . . ?
C31B C34B H34D 109.5 . . ?
H34B C34B H34C 109.5 . . ?
H34B C34B H34D 109.5 . . ?
H34C C34B H34D 109.5 . . ?
C1A C35A C32A 111.8(7) . . ?
C1A C35A H35A 109.3 . . ?
C1A C35A H35B 109.3 . . ?
C32A C35A H35A 109.3 . . ?
C32A C35A H35B 109.3 . . ?
H35A C35A H35B 107.9 . . ?
O1A C36A H36A 109.5 . . ?
O1A C36A H36B 109.5 . . ?
O1A C36A H36C 109.5 . . ?
H36A C36A H36B 109.5 . . ?
H36A C36A H36C 109.5 . . ?
H36B C36A H36C 109.5 . . ?
O2A C37A H37A 109.5 . . ?
O2A C37A H37B 109.5 . . ?
O2A C37A H37C 109.5 . . ?
H37A C37A H37B 109.5 . . ?
H37A C37A H37C 109.5 . . ?
H37B C37A H37C 109.5 . . ?
O3A C38A H38A 109.5 . . ?
O3A C38A H38B 109.5 . . ?
O3A C38A H38C 109.5 . . ?
H38A C38A H38B 109.5 . . ?
H38A C38A H38C 109.5 . . ?
H38B C38A H38C 109.5 . . ?
O4A C39A H39A 109.5 . . ?
O4A C39A H39B 109.5 . . ?
O4A C39A H39C 109.5 . . ?
H39A C39A H39B 109.5 . . ?
H39A C39A H39C 109.5 . . ?
H39B C39A H39C 109.5 . . ?
O5A C40A H40A 109.5 . . ?
O5A C40A H40B 109.5 . . ?
O5A C40A H40C 109.5 . . ?
H40A C40A H40B 109.5 . . ?
H40A C40A H40C 109.5 . . ?
H40B C40A H40C 109.5 . . ?
O6A C41A H41A 109.5 . . ?
O6A C41A H41B 109.5 . . ?
O6A C41A H41C 109.5 . . ?
H41A C41A H41B 109.5 . . ?
H41A C41A H41C 109.5 . . ?
H41B C41A H41C 109.5 . . ?
O7A C42A H42A 109.5 . . ?
O7A C42A H42B 109.5 . . ?
O7A C42A H42C 109.5 . . ?
H42A C42A H42B 109.5 . . ?
H42A C42A H42C 109.5 . . ?
H42B C42A H42C 109.5 . . ?
O8A C43A H43A 109.5 . . ?
O8A C43A H43B 109.5 . . ?
O8A C43A H43C 109.5 . . ?
H43A C43A H43B 109.5 . . ?
H43A C43A H43C 109.5 . . ?
H43B C43A H43C 109.5 . . ?
O9A C44A H44A 109.5 . . ?
O9A C44A H44B 109.5 . . ?
O9A C44A H44C 109.5 . . ?
H44A C44A H44B 109.5 . . ?
H44A C44A H44C 109.5 . . ?
H44B C44A H44C 109.5 . . ?
O10A C45A H45A 109.5 . . ?
O10A C45A H45B 109.5 . . ?
O10A C45A H45C 109.5 . . ?
H45A C45A H45B 109.5 . . ?
H45A C45A H45C 109.5 . . ?
H45B C45A H45C 109.5 . . ?
C1B C7B H7BA 109.5 . . ?
C1B C7B H7BB 109.5 . . ?
C1B C7B H7BC 109.5 . . ?
H7BA C7B H7BB 109.5 . . ?
H7BA C7B H7BC 109.5 . . ?
H7BB C7B H7BC 109.5 . . ?
C1B C7 H7A 109.5 . . ?
C1B C7 H7B 109.5 . . ?
C1B C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
Cl00 C2C H2C 108.0 . . ?
Cl00 C2C Cl06 109.2(7) . . ?
Cl00 C2C Cl07 113.9(8) . . ?
Cl06 C2C H2C 108.0 . . ?
Cl07 C2C H2C 108.0 . . ?
Cl07 C2C Cl06 109.5(7) . . ?
Cl7 C2C H2CA 111.5 . . ?
Cl7 C2C Cl8 96.4(13) . . ?
Cl7 C2C Cl14 118(2) . . ?
Cl8 C2C H2CA 111.5 . . ?
Cl14 C2C H2CA 111.5 . . ?
Cl14 C2C Cl8 106.3(14) . . ?

_olex2_exptl_crystal_mounting_method 'in fomblin film on a micromount'
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.133
_oxdiff_exptl_absorpt_empirical_full_min 0.433
_oxdiff_twin_integration_method  simultaneous
_oxdiff_twin_items               2

loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
_oxdiff_twin_reflns_isolated
_oxdiff_twin_reflns_overlapped
_twin_individual_twin_lattice_type
_twin_individual_twin_matrix_11
_twin_individual_twin_matrix_12
_twin_individual_twin_matrix_13
_twin_individual_twin_matrix_21
_twin_individual_twin_matrix_22
_twin_individual_twin_matrix_23
_twin_individual_twin_matrix_31
_twin_individual_twin_matrix_32
_twin_individual_twin_matrix_33
1 0.576(11) 13185 5001 ref 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000
0.0000 1.0000
2 0.424(11) 12803 5001 nmt 0.9877 0.0109 -0.0284 -0.0135 1.0011 -0.0224 0.0461
0.0500 1.0087

_twin_special_details            
;
Component 2 rotated by 2.8375° 
 around [0.71 -0.57 -0.41] (reciprocal) or [0.58 -0.81 -0.09] (direct)
;
####################################################################### 
# 
# 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_pdpele
_database_code_depnum_ccdc_archive 'CCDC 1553414'
_audit_update_record             
;
2017-05-31 deposited with the CCDC.
2018-10-31 downloaded from the CCDC.
;
_nottingham_internal_coll_name   PDPELE
_nottingham_internal_coll_number 16356
_nottingham_internal_coll_client PEL/NRC
_nottingham_internal_coll_type   custom
_nottingham_internal_coll_frame_method 'ofand \w scans'
_nottingham_internal_coll_frame_time 'degrees,, 50.00'
_nottingham_internal_coll_frame_width 'in, 1.00'
_nottingham_internal_coll_user   pcxpl
_nottingham_internal_coll_date   05/08/2016
_nottingham_internal_coll_location NOTTS
_nottingham_internal_coll_instrument 'SN, XDA 017/09'
_nottingham_internal_NCS_number  ?
_nottingham_internal_process_date 10/08/2016
_nottingham_internal_process_user pcxpl
_nottingham_internal_solution_date 10/08/2016
_nottingham_internal_solution_user 'pcxpl, pczcrp'
_nottingham_internal_refinement_date ?
_nottingham_internal_refinement_user 'pczcrp, pcxpl'
_nottingham_internal_self_archive_date 10/08/2016
_nottingham_internal_self_validation_date ?
_nottingham_internal_self_validation_user ?
_nottingham_internal_validation_date ?
_nottingham_internal_validation_user ?
_nottingham_internal_archive_date ?
_refine_special_details          
'C16B-C20B are disordered over two positions (C16B-C20B; C16C-C20C) and their occupancies were refined competitively. They converged to a ratio of 0.61:0.39. Chemically equivalent bonds of the disorderd alkyl chain were restrained to be approximately equal. C27BE is disordered over two positions (C27B; C27C) and its occupancies were refined competitively. They converged to a ratio 0.38:0.68. Chemically equivalent bonds of the disordered atoms were restrained to be approximately equal to each other. Enhanced rigid bond and similarity restrants were applied to the thermal parameters of all atoms.'
_vrf_PLAT020_pdpele              
;
PROBLEM: The value of Rint is greater than 0.12 .........      0.225 Report
RESPONSE: This reflects the relatively poor quality of the diffraction data.
;
_vrf_PLAT342_pdpele              
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.02113 Ang.  
RESPONSE: This reflects the relatively poor quality of the diffraction data.
;
_vrf_PLAT910_pdpele              
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min)          27 Note  
RESPONSE: This reflects the relatively poor quality of the diffraction data.
;
_vrf_RINTA01_pdpele              
;
PROBLEM: The value of Rint is greater than 0.18
RESPONSE: This reflects the relatively poor quality of the diffraction data.
;
_audit_creation_date             2017-05-12
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5335)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C44 H56 I4 N6 Pd2, C45 H50 O10'
_chemical_formula_sum            'C89 H106 I4 N6 O10 Pd2'
_chemical_formula_weight         2140.19
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C89 H106 I6 N6 O10 Pd2'
_chemical_oxdiff_usercomment     
'PDPELE#16356 IN FOBLIN ON MICROMOUNT FOR PEL/NRC'
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'
I I -0.4742 1.8119 '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'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   20.0957(6)
_cell_length_b                   12.1538(3)
_cell_length_c                   37.0911(11)
_cell_angle_alpha                90
_cell_angle_beta                 103.157(3)
_cell_angle_gamma                90
_cell_volume                     8821.3(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    58734
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      26.2990
_cell_measurement_theta_min      3.1630
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.867
_exptl_absorpt_correction_T_max  0.813
_exptl_absorpt_correction_T_min  0.646
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.612
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             4264
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-5 0 -1 0.0489
-6 15 23 0.0886
1 0 -5 0.0460
6 -15 -23 0.0886
-1 0 5 0.0460
0 5 3 0.0897
0 -5 -3 0.0897
5 0 1 0.0489

_exptl_crystal_size_max          0.208
_exptl_crystal_size_mid          0.098
_exptl_crystal_size_min          0.092
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-4.9954 0.0009 -1.0016 -0.0816 0.0547 -0.1585
-5.9575 14.9811 22.9931 0.7973 -0.1774 -0.5510
0.9982 0.0008 -4.9935 -0.0626 -0.0725 0.0118
5.9575 -14.9811 -22.9931 -0.7973 0.1774 0.5510
-0.9982 -0.0008 4.9935 0.0626 0.0725 -0.0118
0.0114 4.9943 3.0043 0.2215 -0.1410 -0.1396
-0.0114 -4.9943 -3.0043 -0.2215 0.1410 0.1396
4.9954 -0.0009 1.0016 0.0816 -0.0547 0.1585

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.2245
_diffrn_reflns_av_unetI/netI     0.0927
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       50
_diffrn_reflns_limit_l_min       -49
_diffrn_reflns_number            542213
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.905
_diffrn_reflns_theta_min         2.899
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120(2)
_diffrn_crystal_treatment        'flash frozen in gaseous N2'
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 10.3613
_diffrn_detector_type            'Agilent Diffraction Atlas detector'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -67.00 -29.00   1.00   50.00    --   -6.45 133.00 101.64   38
  2  ω    -15.00  80.00   1.00   50.00    --    7.23  38.00 -30.00   95
  3  ω    -19.00  77.00   1.00   50.00    --    7.23  57.00  30.00   96
  4  ω    -20.00  47.00   1.00   50.00    --    7.23 -99.00-150.00   67
  5  ω    -67.00  39.00   1.00   50.00    --    7.23 -77.00 -30.00  106
  6  ω    -65.00  30.00   1.00   50.00    --    7.23 -38.00 -30.00   95
  7  ω    -20.00  33.00   1.00   50.00    --   -6.45 -99.00  30.00   53
  8  ω    -33.00  64.00   1.00   50.00    --   -6.45  57.00  90.00   97
  9  ω    -20.00  33.00   1.00   50.00    --   -6.45 -99.00 150.00   53
 10  ω    -20.00  33.00   1.00   50.00    --   -6.45 -99.00  60.00   53
 11  ω    -63.00  34.00   1.00   50.00    --    7.23 -57.00-120.00   97
 12  ω    -20.00  47.00   1.00   50.00    --    7.23 -99.00  90.00   67
 13  ω    -67.00 -29.00   1.00   50.00    --   -6.45 133.00 144.59   38
 14  ω     -9.00  54.00   1.00   50.00    --    7.23-112.00 171.00   63
 15  ω    -11.00  53.00   1.00   50.00    --    7.23-109.00  24.50   64
 16  ω    -21.00  47.00   1.00   50.00    --    7.23 -98.00  56.88   68
 17  ω    -63.00  36.00   1.00   50.00    --    7.23 -65.00 118.58   99
 18  ω    -13.00  52.00   1.00   50.00    --    7.23-107.00 -74.82   65
 19  ω    -20.00  33.00   1.00   50.00    --   -6.45 -99.00 -30.00   53
 20  ω    -80.00  25.00   1.00   50.00    --   -6.45 -77.00  60.00  105
 21  ω    -80.00  25.00   1.00   50.00    --   -6.45 -77.00 -60.00  105
 22  ω     -9.00  41.00   1.00   50.00    --   -6.45-112.00 171.00   50
 23  ω    -21.00  47.00   1.00   50.00    --    7.23 -98.00 104.42   68
 24  ω    -65.00  30.00   1.00   50.00    --    7.23 -38.00  30.00   95
 25  ω    -46.00  26.00   1.00   50.00    --   -6.45 -80.00-106.00   72
 26  ω    -20.00  47.00   1.00   50.00    --    7.23 -99.00  30.00   67
 27  ω    -63.00  34.00   1.00   50.00    --    7.23 -57.00   0.00   97
 28  ω    -63.00  23.00   1.00   50.00    --    7.23 -57.00  60.00   86
 29  ω     24.00  86.00   1.00   50.00    --    7.23-164.00 -25.25   62
;
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'SuperNova-Duo, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0132944000
_diffrn_orient_matrix_UB_12      0.0351796000
_diffrn_orient_matrix_UB_13      0.0151988000
_diffrn_orient_matrix_UB_21      -0.0133365000
_diffrn_orient_matrix_UB_22      -0.0353396000
_diffrn_orient_matrix_UB_23      0.0118531000
_diffrn_orient_matrix_UB_31      0.0309529000
_diffrn_orient_matrix_UB_32      -0.0303202000
_diffrn_orient_matrix_UB_33      0.0038093000
_diffrn_radiation_collimation    'focusing mirrors'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_wavelength_determination fundamental
_diffrn_radiation_xray_symbol    K-L~2,3~
_diffrn_source                   'microfocus sealed tube'
_diffrn_source_current           0.8
_diffrn_source_power             0.04
_diffrn_source_target            Mo
_diffrn_source_type              'Agilent Diffraction microfocus tube'
_diffrn_source_voltage           50
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11385
_reflns_number_total             22446
_reflns_odcompleteness_completeness 99.74
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     25.10
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.862
_refine_diff_density_min         -1.571
_refine_diff_density_rms         0.188
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1070
_refine_ls_number_reflns         22446
_refine_ls_number_restraints     1820
_refine_ls_R_factor_all          0.1980
_refine_ls_R_factor_gt           0.1116
_refine_ls_restrained_S_all      1.015
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1317P)²+127.6020P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2940
_refine_ls_wR_factor_ref         0.3418
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C28C-C27B \\sim C28B-C27B
 with sigma of 0.02
 C16C-C15B \\sim C16B-C15B \\sim C17B-C16B \\sim C16C-C17C \\sim C18B-C17B
\\sim C18C-C17C \\sim C19C-
 C18C \\sim C19B-C18B \\sim C20B-C19B \\sim C19C-C20C \\sim C21B-C20C \\sim
C21B-C20B
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08
4. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(C28C)=Sof(H28D)=Sof(H28E)=Sof(H28F)=1-FVAR(1)
 Sof(C28B)=Sof(H28A)=Sof(H28B)=Sof(H28C)=FVAR(1)
 Sof(H15C)=Sof(H15D)=Sof(H21C)=Sof(H21D)=Sof(C16C)=Sof(H16C)=Sof(H16D)=
 Sof(C17C)=Sof(H17C)=Sof(H17D)=Sof(C18C)=Sof(H18C)=Sof(H18D)=Sof(C19C)=
 Sof(H19C)=Sof(H19D)=Sof(C20C)=Sof(H20C)=Sof(H20D)=1-FVAR(2)
 Sof(H15A)=Sof(H15B)=Sof(H21A)=Sof(H21B)=Sof(C16B)=Sof(H16A)=Sof(H16B)=
 Sof(C17B)=Sof(H17A)=Sof(H17B)=Sof(C18B)=Sof(H18A)=Sof(H18B)=Sof(C19B)=
 Sof(H19A)=Sof(H19B)=Sof(C20B)=Sof(H20A)=Sof(H20B)=FVAR(2)
6.a Secondary CH2 refined with riding coordinates:
 C7A(H7AA,H7AB), C10B(H10A,H10B), C14A(H14C,H14D), C14B(H14A,H14B), C15B(H15A,
 H15B), C15B(H15C,H15D), C017(H01A,H01B), C21A(H21E,H21F), C21B(H21A,H21B),
 C21B(H21C,H21D), C25B(H25A,H25B), C28A(H28G,H28H), C16B(H16A,H16B), C17B(H17A,
 H17B), C18B(H18A,H18B), C19B(H19A,H19B), C20B(H20A,H20B), C16C(H16C,H16D),
 C17C(H17C,H17D), C18C(H18C,H18D), C19C(H19C,H19D), C20C(H20C,H20D)
6.b Me refined with riding coordinates:
 C36A(H36A,H36B,H36C), C28B(H28A,H28B,H28C), C28C(H28D,H28E,H28F)
6.c Aromatic/amide H refined with riding coordinates:
 C01P(H01P), C01R(H01R), C02G(H02G), C02L(H02L), C02M(H02M), C02N(H02N),
 C02V(H02V), C3A(H3A), C3B(H3B), C4B(H4B), C6A(H6A), C10A(H10C), C11B(H11B),
 C12B(H12B), C13A(H13A), C17A(H17E), C20A(H20E), C23B(H23B), C024(H024),
 C24A(H24A), C24B(H24B), C027(H027), C27A(H27A), C028(H028), C29B(H29B),
 C31A(H31D), C32B(H32B), C34A(H34D)
6.d Idealised Me refined as rotating group:
 C1B(H1BA,H1BB,H1BC), C6B(H6BA,H6BB,H6BC), C8B(H8BA,H8BB,H8BC), C31B(H31A,H31B,
 H31C), C34B(H34A,H34B,H34C), C35A(H35A,H35B,H35C), C37A(H37A,H37B,H37C),
 C38A(H38A,H38B,H38C), C39A(H39A,H39B,H39C), C40A(H40A,H40B,H40C), C41A(H41A,
 H41B,H41C), C42A(H42A,H42B,H42C), C43A(H43A,H43B,H43C), C44A(H44A,H44B,H44C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   difmap
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
I1B I 0.91884(6) 0.56851(9) 0.45459(3) 0.0735(3) Uani 1 1 d . U . . .
I2B I 0.99408(5) 0.26510(8) 0.37372(3) 0.0664(3) Uani 1 1 d . U . . .
I3B I 0.44603(5) 0.73490(8) 0.11293(3) 0.0679(3) Uani 1 1 d . U . . .
I4B I 0.55242(5) 0.42348(8) 0.04931(3) 0.0678(3) Uani 1 1 d . U . . .
Pd1B Pd 0.96262(5) 0.41530(9) 0.41660(3) 0.0557(3) Uani 1 1 d . U . . .
Pd2B Pd 0.49531(5) 0.57961(8) 0.07936(3) 0.0500(2) Uani 1 1 d . U . . .
O1A O 0.5148(4) 0.4385(6) 0.2305(2) 0.0500(18) Uani 1 1 d . U . . .
O2A O 0.6645(5) 0.5925(7) 0.3638(2) 0.058(2) Uani 1 1 d . U . . .
O3A O 0.6098(4) 0.8246(7) 0.2363(2) 0.0473(17) Uani 1 1 d . U . . .
O4A O 0.8684(4) 0.7748(8) 0.3263(3) 0.060(2) Uani 1 1 d . U . . .
O5A O 0.8106(4) 0.8204(7) 0.1769(3) 0.056(2) Uani 1 1 d . U . . .
O6A O 0.9748(4) 0.4876(6) 0.2488(3) 0.0510(19) Uani 1 1 d . U . . .
O7A O 0.8055(4) 0.4392(8) 0.1216(3) 0.057(2) Uani 1 1 d . U . . .
O8A O 0.8673(5) 0.1331(7) 0.2345(3) 0.062(2) Uani 1 1 d . U . . .
O9A O 0.6144(5) 0.2144(8) 0.1588(3) 0.059(2) Uani 1 1 d . U . . .
O10A O 0.6899(4) 0.1569(6) 0.3107(2) 0.0476(17) Uani 1 1 d . U . . .
N1B N 0.8738(6) 0.2484(10) 0.4395(4) 0.064(3) Uani 1 1 d . U . . .
N2B N 0.8187(6) 0.3466(11) 0.3944(4) 0.070(3) Uani 1 1 d . U . . .
N3B N 1.0522(6) 0.5025(9) 0.4159(3) 0.056(2) Uani 1 1 d . U . . .
N4B N 0.6371(6) 0.6459(12) 0.1166(4) 0.073(3) Uani 1 1 d . U . . .
N5B N 0.5967(6) 0.7481(10) 0.0694(3) 0.062(3) Uani 1 1 d . U . . .
N6B N 0.4022(6) 0.4962(10) 0.0693(3) 0.062(3) Uani 1 1 d . U . . .
C1A C 0.5807(6) 0.4012(9) 0.2895(3) 0.043(2) Uani 1 1 d . U . . .
C1B C 0.8640(10) -0.2086(16) 0.5297(7) 0.103(6) Uani 1 1 d . U . . .
H1BA H 0.8321 -0.2496 0.5105 0.155 Uiso 1 1 calc GR . . . .
H1BB H 0.8427 -0.1945 0.5506 0.155 Uiso 1 1 calc GR . . . .
H1BC H 0.9058 -0.2518 0.5383 0.155 Uiso 1 1 calc GR . . . .
C01P C 1.1163(8) 0.6154(12) 0.3858(4) 0.062(3) Uani 1 1 d . U . . .
H01P H 1.1182 0.6629 0.3657 0.075 Uiso 1 1 calc R . . . .
C01R C 1.1079(8) 0.4869(12) 0.4427(4) 0.063(3) Uani 1 1 d . U . . .
H01R H 1.1041 0.4440 0.4636 0.076 Uiso 1 1 calc R . . . .
C2A C 0.5534(6) 0.4766(9) 0.2630(4) 0.046(2) Uani 1 1 d . U . . .
C2B C 0.8819(8) -0.0978(13) 0.5137(6) 0.079(3) Uani 1 1 d . U . . .
C02G C 1.1716(9) 0.5306(13) 0.4417(5) 0.073(3) Uani 1 1 d . U . . .
H02G H 1.2111 0.5153 0.4606 0.088 Uiso 1 1 calc R . . . .
C02L C 0.2926(9) 0.4613(16) 0.0321(5) 0.089(5) Uani 1 1 d . U . . .
H02L H 0.2608 0.4737 0.0093 0.106 Uiso 1 1 calc R . . . .
C02M C 1.0543(8) 0.5681(11) 0.3872(4) 0.062(3) Uani 1 1 d . U . . .
H02M H 1.0144 0.5817 0.3683 0.074 Uiso 1 1 calc R . . . .
C02N C 0.2744(9) 0.4046(16) 0.0598(6) 0.089(5) Uani 1 1 d . U . . .
H02N H 0.2323 0.3659 0.0554 0.107 Uiso 1 1 calc R . . . .
C02V C 0.3167(10) 0.404(2) 0.0933(6) 0.111(6) Uani 1 1 d . U . . .
H02V H 0.3021 0.3761 0.1141 0.134 Uiso 1 1 calc R . . . .
C3A C 0.5652(6) 0.5894(9) 0.2699(4) 0.045(2) Uani 1 1 d . U . . .
H3A H 0.5476 0.6406 0.2508 0.054 Uiso 1 1 calc R . . . .
C3B C 0.8999(7) -0.0941(14) 0.4824(6) 0.081(3) Uani 1 1 d . U . . .
H3B H 0.9026 -0.1609 0.4695 0.097 Uiso 1 1 calc R . . . .
C4A C 0.6011(6) 0.6276(8) 0.3033(3) 0.044(2) Uani 1 1 d . U . . .
C4B C 0.8820(8) -0.0011(14) 0.5344(6) 0.078(4) Uani 1 1 d . U . . .
H4B H 0.8711 -0.0049 0.5580 0.093 Uiso 1 1 calc R . . . .
C5A C 0.6261(6) 0.5525(9) 0.3308(3) 0.046(2) Uani 1 1 d . U . . .
C5B C 0.9152(7) 0.0026(13) 0.4671(5) 0.068(3) Uani 1 1 d . U . . .
C6A C 0.6170(6) 0.4391(9) 0.3239(3) 0.045(2) Uani 1 1 d . U . . .
H6A H 0.6358 0.3878 0.3428 0.054 Uiso 1 1 calc R . . . .
C6B C 0.9332(10) 0.0010(17) 0.4294(6) 0.092(5) Uani 1 1 d . U . . .
H6BA H 0.9111 0.0632 0.4146 0.138 Uiso 1 1 calc GR . . . .
H6BB H 0.9172 -0.0680 0.4167 0.138 Uiso 1 1 calc GR . . . .
H6BC H 0.9828 0.0067 0.4327 0.138 Uiso 1 1 calc GR . . . .
C7A C 0.6178(6) 0.7494(8) 0.3087(4) 0.044(2) Uani 1 1 d . U . . .
H7AA H 0.6259 0.7679 0.3353 0.053 Uiso 1 1 calc R . . . .
H7AB H 0.5784 0.7933 0.2953 0.053 Uiso 1 1 calc R . . . .
C7B C 0.8978(8) 0.1020(13) 0.5207(5) 0.070(3) Uani 1 1 d . U . . .
C8A C 0.6810(6) 0.7792(9) 0.2944(4) 0.045(2) Uani 1 1 d . U . . .
C8B C 0.8980(13) 0.2032(16) 0.5428(6) 0.108(7) Uani 1 1 d . U . . .
H8BA H 0.9451 0.2277 0.5523 0.162 Uiso 1 1 calc GR . . . .
H8BB H 0.8766 0.1880 0.5635 0.162 Uiso 1 1 calc GR . . . .
H8BC H 0.8722 0.2608 0.5271 0.162 Uiso 1 1 calc GR . . . .
C9A C 0.6760(6) 0.8162(8) 0.2589(3) 0.042(2) Uani 1 1 d . U . . .
C9B C 0.9136(7) 0.1009(12) 0.4853(4) 0.062(3) Uani 1 1 d . U . . .
C10A C 0.7346(6) 0.8409(9) 0.2464(4) 0.045(2) Uani 1 1 d . U . . .
H10C H 0.7306 0.8675 0.2219 0.054 Uiso 1 1 calc R . . . .
C10B C 0.9324(8) 0.2045(13) 0.4686(5) 0.072(3) Uani 1 1 d . U . . .
H10A H 0.9718 0.1903 0.4573 0.086 Uiso 1 1 calc R . . . .
H10B H 0.9465 0.2604 0.4883 0.086 Uiso 1 1 calc R . . . .
C11A C 0.7988(6) 0.8268(9) 0.2694(4) 0.048(2) Uani 1 1 d . U . . .
C11B C 0.8059(7) 0.2090(13) 0.4309(5) 0.071(4) Uani 1 1 d . U . . .
H11B H 0.7876 0.1499 0.4424 0.086 Uiso 1 1 calc R . . . .
C12A C 0.8026(6) 0.7885(9) 0.3054(4) 0.045(2) Uani 1 1 d . U . . .
C12B C 0.7723(8) 0.2735(14) 0.4027(5) 0.075(4) Uani 1 1 d . U . . .
H12B H 0.7252 0.2690 0.3908 0.091 Uiso 1 1 calc R . . . .
C13A C 0.7455(6) 0.7658(9) 0.3176(4) 0.048(2) Uani 1 1 d . U . . .
H13A H 0.7495 0.7406 0.3423 0.058 Uiso 1 1 calc R . . . .
C13B C 0.8788(7) 0.3316(12) 0.4167(5) 0.063(3) Uani 1 1 d . U . . .
C14A C 0.8614(6) 0.8483(10) 0.2544(4) 0.052(3) Uani 1 1 d . U . . .
H14C H 0.9007 0.8643 0.2752 0.063 Uiso 1 1 calc R . . . .
H14D H 0.8534 0.9139 0.2382 0.063 Uiso 1 1 calc R . . . .
C14B C 0.8039(8) 0.4299(12) 0.3653(5) 0.073(3) Uani 1 1 d . U . . .
H14A H 0.8408 0.4856 0.3701 0.087 Uiso 1 1 calc R . . . .
H14B H 0.7608 0.4676 0.3664 0.087 Uiso 1 1 calc R . . . .
C15A C 0.8787(6) 0.7511(9) 0.2327(4) 0.045(2) Uani 1 1 d . U . . .
C15B C 0.7977(9) 0.3855(12) 0.3274(5) 0.075(3) Uani 1 1 d D U . . .
H15A H 0.7625 0.3270 0.3232 0.090 Uiso 0.61(2) 1 calc R . P A 1
H15B H 0.8416 0.3508 0.3262 0.090 Uiso 0.61(2) 1 calc R . P A 1
H15C H 0.7523 0.3507 0.3189 0.090 Uiso 0.39(2) 1 calc R . P A 2
H15D H 0.8329 0.3284 0.3279 0.090 Uiso 0.39(2) 1 calc R . P A 2
C16A C 0.8569(5) 0.7428(9) 0.1953(3) 0.043(2) Uani 1 1 d . U . . .
C017 C 0.5701(6) 0.2798(9) 0.2828(4) 0.046(2) Uani 1 1 d . U . . .
H01A H 0.5212 0.2664 0.2715 0.056 Uiso 1 1 calc R . . . .
H01B H 0.5815 0.2411 0.3069 0.056 Uiso 1 1 calc R . . . .
C17A C 0.8725(6) 0.6515(9) 0.1770(4) 0.047(2) Uani 1 1 d . U . . .
H17E H 0.8549 0.6473 0.1510 0.056 Uiso 1 1 calc R . . . .
C18A C 0.9119(6) 0.5664(10) 0.1940(4) 0.047(2) Uani 1 1 d . U . . .
C19A C 0.9357(6) 0.5755(10) 0.2326(4) 0.048(2) Uani 1 1 d . U . . .
C20A C 0.9205(6) 0.6651(9) 0.2515(4) 0.047(2) Uani 1 1 d . U . . .
H20E H 0.9380 0.6699 0.2775 0.056 Uiso 1 1 calc R . . . .
C21A C 0.9283(6) 0.4665(10) 0.1724(4) 0.048(2) Uani 1 1 d . U . . .
H21E H 0.9241 0.4873 0.1461 0.058 Uiso 1 1 calc R . . . .
H21F H 0.9761 0.4432 0.1826 0.058 Uiso 1 1 calc R . . . .
C21B C 0.6396(9) 0.5609(14) 0.1462(4) 0.076(4) Uani 1 1 d D U . . .
H21A H 0.5949 0.5230 0.1419 0.092 Uiso 0.61(2) 1 calc R . P A 1
H21B H 0.6747 0.5053 0.1444 0.092 Uiso 0.61(2) 1 calc R . P A 1
H21C H 0.5964 0.5623 0.1547 0.092 Uiso 0.39(2) 1 calc R . P A 2
H21D H 0.6447 0.4869 0.1360 0.092 Uiso 0.39(2) 1 calc R . P A 2
C22A C 0.8810(6) 0.3715(9) 0.1744(4) 0.045(2) Uani 1 1 d . U . . .
C22B C 0.5815(7) 0.6629(11) 0.0887(4) 0.053(2) Uani 1 1 d . U . . .
C23A C 0.8187(6) 0.3614(9) 0.1490(3) 0.044(2) Uani 1 1 d . U . . .
C23B C 0.6877(9) 0.7193(17) 0.1148(5) 0.090(5) Uani 1 1 d . U . . .
H23B H 0.7310 0.7262 0.1315 0.108 Uiso 1 1 calc R . . . .
C024 C 0.3580(9) 0.5003(14) 0.0381(5) 0.079(4) Uani 1 1 d . U . . .
H024 H 0.3719 0.5329 0.0178 0.095 Uiso 1 1 calc R . . . .
C24A C 0.7733(7) 0.2756(10) 0.1523(4) 0.051(2) Uani 1 1 d . U . . .
H24A H 0.7311 0.2688 0.1346 0.062 Uiso 1 1 calc R . . . .
C24B C 0.6630(9) 0.7793(17) 0.0846(5) 0.088(5) Uani 1 1 d . U . . .
H24B H 0.6875 0.8348 0.0750 0.106 Uiso 1 1 calc R . . . .
C25A C 0.7899(6) 0.2009(9) 0.1814(4) 0.046(2) Uani 1 1 d . U . . .
C25B C 0.5493(9) 0.7967(13) 0.0378(4) 0.072(3) Uani 1 1 d . U . . .
H25A H 0.5055 0.8140 0.0445 0.087 Uiso 1 1 calc R . . . .
H25B H 0.5399 0.7439 0.0169 0.087 Uiso 1 1 calc R . . . .
C26A C 0.8515(6) 0.2095(9) 0.2056(3) 0.044(2) Uani 1 1 d . U . . .
C26B C 0.5802(9) 0.9015(12) 0.0262(4) 0.071(3) Uani 1 1 d . U . . .
C027 C 0.3834(9) 0.4453(19) 0.0971(5) 0.093(5) Uani 1 1 d . U . . .
H027 H 0.4156 0.4367 0.1201 0.111 Uiso 1 1 calc R . . . .
C27A C 0.8962(6) 0.2950(9) 0.2036(4) 0.045(2) Uani 1 1 d . U . . .
H27A H 0.9373 0.3019 0.2220 0.054 Uiso 1 1 calc R . . . .
C27B C 0.6261(12) 0.9059(16) -0.0001(6) 0.102(5) Uani 1 1 d D U . . .
C028 C 1.1748(9) 0.5969(11) 0.4120(5) 0.069(3) Uani 1 1 d . U . . .
H028 H 1.2168 0.6289 0.4098 0.082 Uiso 1 1 calc R . . . .
C28A C 0.7391(7) 0.1112(10) 0.1866(4) 0.052(3) Uani 1 1 d . U . . .
H28G H 0.7100 0.0911 0.1623 0.062 Uiso 1 1 calc R . . . .
H28H H 0.7646 0.0447 0.1974 0.062 Uiso 1 1 calc R . . . .
C29A C 0.6956(6) 0.1494(9) 0.2114(4) 0.045(2) Uani 1 1 d . U . . .
C29B C 0.6538(12) 0.9999(15) -0.0072(6) 0.099(5) Uani 1 1 d . U . . .
H29B H 0.6839 0.9992 -0.0235 0.119 Uiso 1 1 calc R . . . .
C30A C 0.6327(6) 0.2017(9) 0.1964(4) 0.046(2) Uani 1 1 d . U . . .
C30B C 0.6412(9) 1.0977(13) 0.0079(5) 0.077(4) Uani 1 1 d . U . . .
C31A C 0.5936(6) 0.2400(8) 0.2200(3) 0.042(2) Uani 1 1 d . U . . .
H31D H 0.5513 0.2746 0.2095 0.050 Uiso 1 1 calc R . . . .
C31B C 0.6703(11) 1.2033(15) -0.0018(6) 0.097(5) Uani 1 1 d . U . . .
H31A H 0.6347 1.2454 -0.0186 0.145 Uiso 1 1 calc GR . . . .
H31B H 0.7078 1.1880 -0.0140 0.145 Uiso 1 1 calc GR . . . .
H31C H 0.6877 1.2460 0.0208 0.145 Uiso 1 1 calc GR . . . .
C32A C 0.6129(6) 0.2307(9) 0.2576(3) 0.043(2) Uani 1 1 d . U . . .
C32B C 0.6019(10) 1.0964(14) 0.0341(6) 0.089(5) Uani 1 1 d . U . . .
H32B H 0.5946 1.1621 0.0465 0.107 Uiso 1 1 calc R . . . .
C33A C 0.6739(6) 0.1749(9) 0.2724(3) 0.043(2) Uani 1 1 d . U . . .
C33B C 0.5730(10) 0.9970(14) 0.0420(6) 0.088(4) Uani 1 1 d . U . . .
C34A C 0.7138(6) 0.1320(9) 0.2497(4) 0.046(2) Uani 1 1 d . U . . .
H34D H 0.7537 0.0907 0.2603 0.056 Uiso 1 1 calc R . . . .
C34B C 0.5328(16) 1.004(2) 0.0740(9) 0.165(12) Uani 1 1 d . U . . .
H34A H 0.5336 1.0799 0.0830 0.247 Uiso 1 1 calc GR . . . .
H34B H 0.5544 0.9554 0.0944 0.247 Uiso 1 1 calc GR . . . .
H34C H 0.4853 0.9809 0.0643 0.247 Uiso 1 1 calc GR . . . .
C35A C 0.4718(8) 0.5109(11) 0.2057(4) 0.065(4) Uani 1 1 d . U . . .
H35A H 0.4365 0.4684 0.1888 0.098 Uiso 1 1 calc GR . . . .
H35B H 0.4990 0.5517 0.1913 0.098 Uiso 1 1 calc GR . . . .
H35C H 0.4501 0.5628 0.2197 0.098 Uiso 1 1 calc GR . . . .
C36A C 0.6469(14) 0.5417(18) 0.3956(4) 0.122(9) Uani 1 1 d . U . . .
H36A H 0.6755 0.5728 0.4183 0.183 Uiso 1 1 calc R . . . .
H36B H 0.5987 0.5558 0.3951 0.183 Uiso 1 1 calc R . . . .
H36C H 0.6547 0.4622 0.3951 0.183 Uiso 1 1 calc R . . . .
C37A C 0.6019(6) 0.8844(11) 0.2026(4) 0.053(3) Uani 1 1 d . U . . .
H37A H 0.6261 0.8462 0.1861 0.080 Uiso 1 1 calc GR . . . .
H37B H 0.6210 0.9585 0.2078 0.080 Uiso 1 1 calc GR . . . .
H37C H 0.5533 0.8898 0.1906 0.080 Uiso 1 1 calc GR . . . .
C38A C 0.8767(8) 0.7469(15) 0.3635(4) 0.074(4) Uani 1 1 d . U . . .
H38A H 0.8632 0.6700 0.3654 0.111 Uiso 1 1 calc GR . . . .
H38B H 0.8480 0.7947 0.3749 0.111 Uiso 1 1 calc GR . . . .
H38C H 0.9247 0.7563 0.3763 0.111 Uiso 1 1 calc GR . . . .
C39A C 0.8324(8) 0.8847(14) 0.1506(5) 0.075(4) Uani 1 1 d . U . . .
H39A H 0.8404 0.8376 0.1306 0.113 Uiso 1 1 calc GR . . . .
H39B H 0.8748 0.9226 0.1624 0.113 Uiso 1 1 calc GR . . . .
H39C H 0.7971 0.9392 0.1405 0.113 Uiso 1 1 calc GR . . . .
C40A C 0.9973(7) 0.4863(12) 0.2883(4) 0.063(3) Uani 1 1 d . U . . .
H40A H 1.0286 0.4243 0.2958 0.095 Uiso 1 1 calc GR . . . .
H40B H 0.9578 0.4783 0.2994 0.095 Uiso 1 1 calc GR . . . .
H40C H 1.0211 0.5553 0.2967 0.095 Uiso 1 1 calc GR . . . .
C41A C 0.7481(8) 0.4206(15) 0.0918(5) 0.083(5) Uani 1 1 d . U . . .
H41A H 0.7439 0.4812 0.0740 0.125 Uiso 1 1 calc GR . . . .
H41B H 0.7066 0.4166 0.1014 0.125 Uiso 1 1 calc GR . . . .
H41C H 0.7542 0.3512 0.0795 0.125 Uiso 1 1 calc GR . . . .
C42A C 0.9046(7) 0.1663(12) 0.2697(4) 0.060(3) Uani 1 1 d . U . . .
H42A H 0.9531 0.1726 0.2694 0.091 Uiso 1 1 calc GR . . . .
H42B H 0.8990 0.1115 0.2882 0.091 Uiso 1 1 calc GR . . . .
H42C H 0.8876 0.2377 0.2760 0.091 Uiso 1 1 calc GR . . . .
C43A C 0.5489(8) 0.2545(15) 0.1432(5) 0.075(4) Uani 1 1 d . U . . .
H43A H 0.5417 0.2556 0.1162 0.113 Uiso 1 1 calc GR . . . .
H43B H 0.5445 0.3293 0.1523 0.113 Uiso 1 1 calc GR . . . .
H43C H 0.5148 0.2067 0.1503 0.113 Uiso 1 1 calc GR . . . .
C44A C 0.7419(8) 0.0836(12) 0.3246(5) 0.069(4) Uani 1 1 d . U . . .
H44A H 0.7368 0.0182 0.3088 0.104 Uiso 1 1 calc GR . . . .
H44B H 0.7397 0.0622 0.3498 0.104 Uiso 1 1 calc GR . . . .
H44C H 0.7861 0.1185 0.3251 0.104 Uiso 1 1 calc GR . . . .
C16B C 0.7791(10) 0.4683(15) 0.2960(5) 0.052(4) Uani 0.61(2) 1 d D U P A 1
H16A H 0.7331 0.4975 0.2960 0.063 Uiso 0.61(2) 1 calc R . P A 1
H16B H 0.8115 0.5306 0.3018 0.063 Uiso 0.61(2) 1 calc R . P A 1
C17B C 0.7785(12) 0.4297(15) 0.2571(5) 0.054(4) Uani 0.61(2) 1 d D U P A 1
H17A H 0.8257 0.4068 0.2568 0.065 Uiso 0.61(2) 1 calc R . P A 1
H17B H 0.7497 0.3629 0.2524 0.065 Uiso 0.61(2) 1 calc R . P A 1
C18B C 0.7547(9) 0.5061(18) 0.2249(7) 0.052(4) Uani 0.61(2) 1 d D U P A 1
H18A H 0.7680 0.4746 0.2030 0.063 Uiso 0.61(2) 1 calc R . P A 1
H18B H 0.7789 0.5771 0.2306 0.063 Uiso 0.61(2) 1 calc R . P A 1
C19B C 0.6791(8) 0.5282(16) 0.2151(6) 0.047(4) Uani 0.61(2) 1 d D U P A 1
H19A H 0.6653 0.5561 0.2374 0.057 Uiso 0.61(2) 1 calc R . P A 1
H19B H 0.6549 0.4577 0.2082 0.057 Uiso 0.61(2) 1 calc R . P A 1
C20B C 0.6557(14) 0.6091(17) 0.1841(4) 0.066(5) Uani 0.61(2) 1 d D U P A 1
H20A H 0.6144 0.6470 0.1881 0.079 Uiso 0.61(2) 1 calc R . P A 1
H20B H 0.6918 0.6653 0.1854 0.079 Uiso 0.61(2) 1 calc R . P A 1
C28B C 0.5983(18) 0.826(3) -0.0372(7) 0.113(14) Uani 0.38(3) 1 d D U P B 1
H28A H 0.5786 0.7584 -0.0296 0.169 Uiso 0.38(3) 1 calc R . P B 1
H28B H 0.5633 0.8655 -0.0553 0.169 Uiso 0.38(3) 1 calc R . P B 1
H28C H 0.6366 0.8074 -0.0483 0.169 Uiso 0.38(3) 1 calc R . P B 1
C16C C 0.8060(12) 0.475(3) 0.3011(8) 0.081(8) Uani 0.39(2) 1 d D U P A 2
H16C H 0.8523 0.4752 0.2960 0.097 Uiso 0.39(2) 1 calc R . P A 2
H16D H 0.7953 0.5483 0.3097 0.097 Uiso 0.39(2) 1 calc R . P A 2
C17C C 0.7527(14) 0.436(2) 0.2685(9) 0.048(5) Uani 0.39(2) 1 d D U P A 2
H17C H 0.7079 0.4286 0.2751 0.057 Uiso 0.39(2) 1 calc R . P A 2
H17D H 0.7656 0.3633 0.2598 0.057 Uiso 0.39(2) 1 calc R . P A 2
C18C C 0.750(2) 0.521(3) 0.2390(8) 0.058(7) Uani 0.39(2) 1 d D U P A 2
H18C H 0.7384 0.5934 0.2485 0.070 Uiso 0.39(2) 1 calc R . P A 2
H18D H 0.7950 0.5275 0.2330 0.070 Uiso 0.39(2) 1 calc R . P A 2
C19C C 0.6972(17) 0.493(2) 0.2048(8) 0.047(5) Uani 0.39(2) 1 d D U P A 2
H19C H 0.7086 0.4218 0.1946 0.056 Uiso 0.39(2) 1 calc R . P A 2
H19D H 0.6515 0.4865 0.2104 0.056 Uiso 0.39(2) 1 calc R . P A 2
C20C C 0.6977(14) 0.583(2) 0.1777(7) 0.054(6) Uani 0.39(2) 1 d D U P A 2
H20C H 0.6920 0.6555 0.1889 0.064 Uiso 0.39(2) 1 calc R . P A 2
H20D H 0.7412 0.5835 0.1695 0.064 Uiso 0.39(2) 1 calc R . P A 2
C28C C 0.6575(17) 0.788(2) -0.0112(7) 0.085(8) Uani 0.62(3) 1 d D U P B 2
H28D H 0.6313 0.7266 -0.0042 0.128 Uiso 0.62(3) 1 calc R . P B 2
H28E H 0.6542 0.7857 -0.0380 0.128 Uiso 0.62(3) 1 calc R . P B 2
H28F H 0.7055 0.7813 0.0019 0.128 Uiso 0.62(3) 1 calc R . 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
I1B Pd1B 2.6059(14) . ?
I2B Pd1B 2.5923(14) . ?
I3B Pd2B 2.5796(13) . ?
I4B Pd2B 2.5967(13) . ?
Pd1B N3B 2.094(11) . ?
Pd1B C13B 1.968(13) . ?
Pd2B N6B 2.086(12) . ?
Pd2B C22B 1.969(13) . ?
O1A C2A 1.359(15) . ?
O1A C35A 1.416(15) . ?
O2A C5A 1.379(15) . ?
O2A C36A 1.446(19) . ?
O3A C9A 1.405(14) . ?
O3A C37A 1.425(16) . ?
O4A C12A 1.383(14) . ?
O4A C38A 1.391(18) . ?
O5A C16A 1.390(14) . ?
O5A C39A 1.394(17) . ?
O6A C19A 1.382(14) . ?
O6A C40A 1.430(17) . ?
O7A C23A 1.371(15) . ?
O7A C41A 1.421(18) . ?
O8A C26A 1.398(15) . ?
O8A C42A 1.409(17) . ?
O9A C30A 1.370(16) . ?
O9A C43A 1.399(18) . ?
O10A C33A 1.400(15) . ?
O10A C44A 1.380(16) . ?
N1B C10B 1.50(2) . ?
N1B C11B 1.413(18) . ?
N1B C13B 1.338(19) . ?
N2B C12B 1.372(19) . ?
N2B C13B 1.311(19) . ?
N2B C14B 1.46(2) . ?
N3B C01R 1.332(18) . ?
N3B C02M 1.339(18) . ?
N4B C21B 1.50(2) . ?
N4B C22B 1.354(18) . ?
N4B C23B 1.36(2) . ?
N5B C22B 1.332(18) . ?
N5B C24B 1.38(2) . ?
N5B C25B 1.457(19) . ?
N6B C024 1.289(18) . ?
N6B C027 1.33(2) . ?
C1A C2A 1.365(17) . ?
C1A C6A 1.395(17) . ?
C1A C017 1.503(16) . ?
C1B H1BA 0.9800 . ?
C1B H1BB 0.9800 . ?
C1B H1BC 0.9800 . ?
C1B C2B 1.55(3) . ?
C01P H01P 0.9500 . ?
C01P C02M 1.38(2) . ?
C01P C028 1.36(2) . ?
C01R H01R 0.9500 . ?
C01R C02G 1.39(2) . ?
C2A C3A 1.405(16) . ?
C2B C3B 1.29(3) . ?
C2B C4B 1.40(3) . ?
C02G H02G 0.9500 . ?
C02G C028 1.38(2) . ?
C02L H02L 0.9500 . ?
C02L C02N 1.35(3) . ?
C02L C024 1.37(2) . ?
C02M H02M 0.9500 . ?
C02N H02N 0.9500 . ?
C02N C02V 1.34(3) . ?
C02V H02V 0.9500 . ?
C02V C027 1.41(2) . ?
C3A H3A 0.9500 . ?
C3A C4A 1.365(17) . ?
C3B H3B 0.9500 . ?
C3B C5B 1.37(2) . ?
C4A C5A 1.373(17) . ?
C4A C7A 1.520(14) . ?
C4B H4B 0.9500 . ?
C4B C7B 1.41(2) . ?
C5A C6A 1.407(16) . ?
C5B C6B 1.52(3) . ?
C5B C9B 1.38(2) . ?
C6A H6A 0.9500 . ?
C6B H6BA 0.9800 . ?
C6B H6BB 0.9800 . ?
C6B H6BC 0.9800 . ?
C7A H7AA 0.9900 . ?
C7A H7AB 0.9900 . ?
C7A C8A 1.525(16) . ?
C7B C8B 1.48(2) . ?
C7B C9B 1.42(2) . ?
C8A C9A 1.374(17) . ?
C8A C13A 1.393(17) . ?
C8B H8BA 0.9800 . ?
C8B H8BB 0.9800 . ?
C8B H8BC 0.9800 . ?
C9A C10A 1.394(16) . ?
C9B C10B 1.49(2) . ?
C10A H10C 0.9500 . ?
C10A C11A 1.387(17) . ?
C10B H10A 0.9900 . ?
C10B H10B 0.9900 . ?
C11A C12A 1.397(18) . ?
C11A C14A 1.511(17) . ?
C11B H11B 0.9500 . ?
C11B C12B 1.36(2) . ?
C12A C13A 1.356(17) . ?
C12B H12B 0.9500 . ?
C13A H13A 0.9500 . ?
C14A H14C 0.9900 . ?
C14A H14D 0.9900 . ?
C14A C15A 1.514(17) . ?
C14B H14A 0.9900 . ?
C14B H14B 0.9900 . ?
C14B C15B 1.48(2) . ?
C15A C16A 1.359(18) . ?
C15A C20A 1.421(16) . ?
C15B H15A 0.9900 . ?
C15B H15B 0.9900 . ?
C15B H15C 0.9900 . ?
C15B H15D 0.9900 . ?
C15B C16B 1.519(14) . ?
C15B C16C 1.494(16) . ?
C16A C17A 1.375(17) . ?
C017 H01A 0.9900 . ?
C017 H01B 0.9900 . ?
C017 C32A 1.527(16) . ?
C17A H17E 0.9500 . ?
C17A C18A 1.366(16) . ?
C18A C19A 1.408(18) . ?
C18A C21A 1.532(17) . ?
C19A C20A 1.366(18) . ?
C20A H20E 0.9500 . ?
C21A H21E 0.9900 . ?
C21A H21F 0.9900 . ?
C21A C22A 1.509(16) . ?
C21B H21A 0.9900 . ?
C21B H21B 0.9900 . ?
C21B H21C 0.9900 . ?
C21B H21D 0.9900 . ?
C21B C20B 1.489(15) . ?
C21B C20C 1.477(16) . ?
C22A C23A 1.389(17) . ?
C22A C27A 1.407(17) . ?
C23A C24A 1.410(17) . ?
C23B H23B 0.9500 . ?
C23B C24B 1.33(2) . ?
C024 H024 0.9500 . ?
C24A H24A 0.9500 . ?
C24A C25A 1.391(18) . ?
C24B H24B 0.9500 . ?
C25A C26A 1.357(17) . ?
C25A C28A 1.535(17) . ?
C25B H25A 0.9900 . ?
C25B H25B 0.9900 . ?
C25B C26B 1.52(2) . ?
C26A C27A 1.386(16) . ?
C26B C27B 1.49(3) . ?
C26B C33B 1.32(2) . ?
C027 H027 0.9500 . ?
C27A H27A 0.9500 . ?
C27B C29B 1.32(3) . ?
C27B C28B 1.67(3) . ?
C27B C28C 1.66(3) . ?
C028 H028 0.9500 . ?
C28A H28G 0.9900 . ?
C28A H28H 0.9900 . ?
C28A C29A 1.479(16) . ?
C29A C30A 1.411(17) . ?
C29A C34A 1.403(18) . ?
C29B H29B 0.9500 . ?
C29B C30B 1.36(2) . ?
C30A C31A 1.383(16) . ?
C30B C31B 1.49(2) . ?
C30B C32B 1.38(3) . ?
C31A H31D 0.9500 . ?
C31A C32A 1.363(17) . ?
C31B H31A 0.9800 . ?
C31B H31B 0.9800 . ?
C31B H31C 0.9800 . ?
C32A C33A 1.401(16) . ?
C32B H32B 0.9500 . ?
C32B C33B 1.40(2) . ?
C33A C34A 1.388(16) . ?
C33B C34B 1.58(3) . ?
C34A H34D 0.9500 . ?
C34B H34A 0.9800 . ?
C34B H34B 0.9800 . ?
C34B H34C 0.9800 . ?
C35A H35A 0.9800 . ?
C35A H35B 0.9800 . ?
C35A H35C 0.9800 . ?
C36A H36A 0.9800 . ?
C36A H36B 0.9800 . ?
C36A H36C 0.9800 . ?
C37A H37A 0.9800 . ?
C37A H37B 0.9800 . ?
C37A H37C 0.9800 . ?
C38A H38A 0.9800 . ?
C38A H38B 0.9800 . ?
C38A H38C 0.9800 . ?
C39A H39A 0.9800 . ?
C39A H39B 0.9800 . ?
C39A H39C 0.9800 . ?
C40A H40A 0.9800 . ?
C40A H40B 0.9800 . ?
C40A H40C 0.9800 . ?
C41A H41A 0.9800 . ?
C41A H41B 0.9800 . ?
C41A H41C 0.9800 . ?
C42A H42A 0.9800 . ?
C42A H42B 0.9800 . ?
C42A H42C 0.9800 . ?
C43A H43A 0.9800 . ?
C43A H43B 0.9800 . ?
C43A H43C 0.9800 . ?
C44A H44A 0.9800 . ?
C44A H44B 0.9800 . ?
C44A H44C 0.9800 . ?
C16B H16A 0.9900 . ?
C16B H16B 0.9900 . ?
C16B C17B 1.515(15) . ?
C17B H17A 0.9900 . ?
C17B H17B 0.9900 . ?
C17B C18B 1.502(14) . ?
C18B H18A 0.9900 . ?
C18B H18B 0.9900 . ?
C18B C19B 1.504(14) . ?
C19B H19A 0.9900 . ?
C19B H19B 0.9900 . ?
C19B C20B 1.505(14) . ?
C20B H20A 0.9900 . ?
C20B H20B 0.9900 . ?
C28B H28A 0.9800 . ?
C28B H28B 0.9800 . ?
C28B H28C 0.9800 . ?
C16C H16C 0.9900 . ?
C16C H16D 0.9900 . ?
C16C C17C 1.498(16) . ?
C17C H17C 0.9900 . ?
C17C H17D 0.9900 . ?
C17C C18C 1.499(16) . ?
C18C H18C 0.9900 . ?
C18C H18D 0.9900 . ?
C18C C19C 1.495(16) . ?
C19C H19C 0.9900 . ?
C19C H19D 0.9900 . ?
C19C C20C 1.491(16) . ?
C20C H20C 0.9900 . ?
C20C H20D 0.9900 . ?
C28C H28D 0.9800 . ?
C28C H28E 0.9800 . ?
C28C H28F 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
I2B Pd1B I1B 173.97(6) . . ?
N3B Pd1B I1B 92.4(3) . . ?
N3B Pd1B I2B 91.0(3) . . ?
C13B Pd1B I1B 88.5(4) . . ?
C13B Pd1B I2B 88.0(4) . . ?
C13B Pd1B N3B 179.0(5) . . ?
I3B Pd2B I4B 176.02(5) . . ?
N6B Pd2B I3B 90.9(3) . . ?
N6B Pd2B I4B 91.9(3) . . ?
C22B Pd2B I3B 87.6(4) . . ?
C22B Pd2B I4B 89.7(4) . . ?
C22B Pd2B N6B 178.1(5) . . ?
C2A O1A C35A 120.4(10) . . ?
C5A O2A C36A 112.6(11) . . ?
C9A O3A C37A 117.5(8) . . ?
C12A O4A C38A 118.0(11) . . ?
C16A O5A C39A 116.3(10) . . ?
C19A O6A C40A 118.1(10) . . ?
C23A O7A C41A 116.9(11) . . ?
C26A O8A C42A 120.0(10) . . ?
C30A O9A C43A 117.9(10) . . ?
C44A O10A C33A 117.3(10) . . ?
C11B N1B C10B 127.0(13) . . ?
C13B N1B C10B 124.3(12) . . ?
C13B N1B C11B 108.7(13) . . ?
C12B N2B C14B 125.4(13) . . ?
C13B N2B C12B 110.2(13) . . ?
C13B N2B C14B 124.4(12) . . ?
C01R N3B Pd1B 119.8(9) . . ?
C01R N3B C02M 120.4(12) . . ?
C02M N3B Pd1B 119.6(10) . . ?
C22B N4B C21B 123.3(12) . . ?
C22B N4B C23B 110.9(13) . . ?
C23B N4B C21B 125.7(13) . . ?
C22B N5B C24B 108.2(13) . . ?
C22B N5B C25B 124.1(12) . . ?
C24B N5B C25B 127.7(13) . . ?
C024 N6B Pd2B 123.3(11) . . ?
C024 N6B C027 117.0(14) . . ?
C027 N6B Pd2B 119.3(10) . . ?
C2A C1A C6A 118.5(11) . . ?
C2A C1A C017 121.4(11) . . ?
C6A C1A C017 120.1(11) . . ?
H1BA C1B H1BB 109.5 . . ?
H1BA C1B H1BC 109.5 . . ?
H1BB C1B H1BC 109.5 . . ?
C2B C1B H1BA 109.5 . . ?
C2B C1B H1BB 109.5 . . ?
C2B C1B H1BC 109.5 . . ?
C02M C01P H01P 118.6 . . ?
C028 C01P H01P 118.6 . . ?
C028 C01P C02M 122.9(15) . . ?
N3B C01R H01R 118.5 . . ?
N3B C01R C02G 123.1(14) . . ?
C02G C01R H01R 118.5 . . ?
O1A C2A C1A 117.8(10) . . ?
O1A C2A C3A 122.2(11) . . ?
C1A C2A C3A 120.0(12) . . ?
C3B C2B C1B 120.9(18) . . ?
C3B C2B C4B 119.7(17) . . ?
C4B C2B C1B 119.4(19) . . ?
C01R C02G H02G 121.5 . . ?
C028 C02G C01R 117.1(16) . . ?
C028 C02G H02G 121.5 . . ?
C02N C02L H02L 121.0 . . ?
C02N C02L C024 117.9(16) . . ?
C024 C02L H02L 121.0 . . ?
N3B C02M C01P 117.9(14) . . ?
N3B C02M H02M 121.1 . . ?
C01P C02M H02M 121.1 . . ?
C02L C02N H02N 120.5 . . ?
C02V C02N C02L 118.9(18) . . ?
C02V C02N H02N 120.5 . . ?
C02N C02V H02V 120.6 . . ?
C02N C02V C027 119(2) . . ?
C027 C02V H02V 120.6 . . ?
C2A C3A H3A 119.0 . . ?
C4A C3A C2A 122.0(11) . . ?
C4A C3A H3A 119.0 . . ?
C2B C3B H3B 118.8 . . ?
C2B C3B C5B 122.4(18) . . ?
C5B C3B H3B 118.8 . . ?
C3A C4A C5A 118.3(10) . . ?
C3A C4A C7A 120.3(11) . . ?
C5A C4A C7A 121.2(11) . . ?
C2B C4B H4B 119.4 . . ?
C2B C4B C7B 121.3(18) . . ?
C7B C4B H4B 119.4 . . ?
O2A C5A C6A 122.0(11) . . ?
C4A C5A O2A 117.4(10) . . ?
C4A C5A C6A 120.4(11) . . ?
C3B C5B C6B 119.4(16) . . ?
C3B C5B C9B 120.7(17) . . ?
C9B C5B C6B 119.9(16) . . ?
C1A C6A C5A 120.6(11) . . ?
C1A C6A H6A 119.7 . . ?
C5A C6A H6A 119.7 . . ?
C5B C6B H6BA 109.5 . . ?
C5B C6B H6BB 109.5 . . ?
C5B C6B H6BC 109.5 . . ?
H6BA C6B H6BB 109.5 . . ?
H6BA C6B H6BC 109.5 . . ?
H6BB C6B H6BC 109.5 . . ?
C4A C7A H7AA 109.4 . . ?
C4A C7A H7AB 109.4 . . ?
C4A C7A C8A 111.3(9) . . ?
H7AA C7A H7AB 108.0 . . ?
C8A C7A H7AA 109.4 . . ?
C8A C7A H7AB 109.4 . . ?
C4B C7B C8B 120.8(17) . . ?
C4B C7B C9B 116.0(15) . . ?
C9B C7B C8B 123.2(15) . . ?
C9A C8A C7A 121.7(11) . . ?
C9A C8A C13A 119.0(11) . . ?
C13A C8A C7A 119.3(11) . . ?
C7B C8B H8BA 109.5 . . ?
C7B C8B H8BB 109.5 . . ?
C7B C8B H8BC 109.5 . . ?
H8BA C8B H8BB 109.5 . . ?
H8BA C8B H8BC 109.5 . . ?
H8BB C8B H8BC 109.5 . . ?
C8A C9A O3A 116.6(10) . . ?
C8A C9A C10A 120.5(11) . . ?
C10A C9A O3A 122.9(11) . . ?
C5B C9B C7B 119.8(15) . . ?
C5B C9B C10B 119.6(15) . . ?
C7B C9B C10B 120.5(14) . . ?
C9A C10A H10C 119.8 . . ?
C11A C10A C9A 120.4(12) . . ?
C11A C10A H10C 119.8 . . ?
N1B C10B H10A 109.3 . . ?
N1B C10B H10B 109.3 . . ?
C9B C10B N1B 111.5(12) . . ?
C9B C10B H10A 109.3 . . ?
C9B C10B H10B 109.3 . . ?
H10A C10B H10B 108.0 . . ?
C10A C11A C12A 118.1(11) . . ?
C10A C11A C14A 119.1(12) . . ?
C12A C11A C14A 122.7(11) . . ?
N1B C11B H11B 127.4 . . ?
C12B C11B N1B 105.3(14) . . ?
C12B C11B H11B 127.4 . . ?
O4A C12A C11A 114.5(10) . . ?
C13A C12A O4A 124.2(12) . . ?
C13A C12A C11A 121.4(11) . . ?
N2B C12B H12B 126.2 . . ?
C11B C12B N2B 107.6(13) . . ?
C11B C12B H12B 126.2 . . ?
C8A C13A H13A 119.7 . . ?
C12A C13A C8A 120.6(12) . . ?
C12A C13A H13A 119.7 . . ?
N1B C13B Pd1B 125.4(11) . . ?
N2B C13B Pd1B 126.4(11) . . ?
N2B C13B N1B 108.2(12) . . ?
C11A C14A H14C 109.3 . . ?
C11A C14A H14D 109.3 . . ?
C11A C14A C15A 111.8(10) . . ?
H14C C14A H14D 107.9 . . ?
C15A C14A H14C 109.3 . . ?
C15A C14A H14D 109.3 . . ?
N2B C14B H14A 108.7 . . ?
N2B C14B H14B 108.7 . . ?
N2B C14B C15B 114.1(13) . . ?
H14A C14B H14B 107.6 . . ?
C15B C14B H14A 108.7 . . ?
C15B C14B H14B 108.7 . . ?
C16A C15A C14A 122.8(11) . . ?
C16A C15A C20A 117.6(11) . . ?
C20A C15A C14A 119.6(12) . . ?
C14B C15B H15A 108.3 . . ?
C14B C15B H15B 108.3 . . ?
C14B C15B H15C 109.5 . . ?
C14B C15B H15D 109.5 . . ?
C14B C15B C16B 116.0(14) . . ?
C14B C15B C16C 111(2) . . ?
H15A C15B H15B 107.4 . . ?
H15C C15B H15D 108.0 . . ?
C16B C15B H15A 108.3 . . ?
C16B C15B H15B 108.3 . . ?
C16C C15B H15C 109.4 . . ?
C16C C15B H15D 109.5 . . ?
C15A C16A O5A 118.4(11) . . ?
C15A C16A C17A 120.5(11) . . ?
C17A C16A O5A 120.5(11) . . ?
C1A C017 H01A 108.7 . . ?
C1A C017 H01B 108.7 . . ?
C1A C017 C32A 114.1(9) . . ?
H01A C017 H01B 107.6 . . ?
C32A C017 H01A 108.7 . . ?
C32A C017 H01B 108.7 . . ?
C16A C17A H17E 118.1 . . ?
C18A C17A C16A 123.8(13) . . ?
C18A C17A H17E 118.1 . . ?
C17A C18A C19A 115.9(12) . . ?
C17A C18A C21A 122.0(12) . . ?
C19A C18A C21A 122.1(10) . . ?
O6A C19A C18A 114.2(11) . . ?
C20A C19A O6A 124.4(12) . . ?
C20A C19A C18A 121.4(11) . . ?
C15A C20A H20E 119.6 . . ?
C19A C20A C15A 120.7(12) . . ?
C19A C20A H20E 119.6 . . ?
C18A C21A H21E 109.3 . . ?
C18A C21A H21F 109.3 . . ?
H21E C21A H21F 108.0 . . ?
C22A C21A C18A 111.6(9) . . ?
C22A C21A H21E 109.3 . . ?
C22A C21A H21F 109.3 . . ?
N4B C21B H21A 109.1 . . ?
N4B C21B H21B 109.1 . . ?
N4B C21B H21C 109.7 . . ?
N4B C21B H21D 109.7 . . ?
H21A C21B H21B 107.8 . . ?
H21C C21B H21D 108.2 . . ?
C20B C21B N4B 112.6(14) . . ?
C20B C21B H21A 109.1 . . ?
C20B C21B H21B 109.1 . . ?
C20C C21B N4B 110.0(15) . . ?
C20C C21B H21C 109.7 . . ?
C20C C21B H21D 109.7 . . ?
C23A C22A C21A 121.0(11) . . ?
C23A C22A C27A 117.8(11) . . ?
C27A C22A C21A 121.0(11) . . ?
N4B C22B Pd2B 126.6(10) . . ?
N5B C22B Pd2B 127.2(10) . . ?
N5B C22B N4B 106.2(12) . . ?
O7A C23A C22A 115.7(10) . . ?
O7A C23A C24A 123.7(11) . . ?
C22A C23A C24A 120.6(11) . . ?
N4B C23B H23B 127.5 . . ?
C24B C23B N4B 105.0(15) . . ?
C24B C23B H23B 127.5 . . ?
N6B C024 C02L 125.1(18) . . ?
N6B C024 H024 117.5 . . ?
C02L C024 H024 117.5 . . ?
C23A C24A H24A 119.9 . . ?
C25A C24A C23A 120.2(12) . . ?
C25A C24A H24A 119.9 . . ?
N5B C24B H24B 125.3 . . ?
C23B C24B N5B 109.4(16) . . ?
C23B C24B H24B 125.3 . . ?
C24A C25A C28A 120.8(12) . . ?
C26A C25A C24A 119.0(11) . . ?
C26A C25A C28A 120.2(11) . . ?
N5B C25B H25A 109.8 . . ?
N5B C25B H25B 109.8 . . ?
N5B C25B C26B 109.5(13) . . ?
H25A C25B H25B 108.2 . . ?
C26B C25B H25A 109.8 . . ?
C26B C25B H25B 109.8 . . ?
C25A C26A O8A 118.0(10) . . ?
C25A C26A C27A 121.7(11) . . ?
C27A C26A O8A 120.2(11) . . ?
C27B C26B C25B 124.8(14) . . ?
C33B C26B C25B 120.9(16) . . ?
C33B C26B C27B 114.0(15) . . ?
N6B C027 C02V 121.4(17) . . ?
N6B C027 H027 119.3 . . ?
C02V C027 H027 119.3 . . ?
C22A C27A H27A 119.7 . . ?
C26A C27A C22A 120.5(12) . . ?
C26A C27A H27A 119.7 . . ?
C26B C27B C28B 112.1(16) . . ?
C26B C27B C28C 117.3(17) . . ?
C29B C27B C26B 120.8(17) . . ?
C29B C27B C28B 114.6(19) . . ?
C29B C27B C28C 120(2) . . ?
C01P C028 C02G 118.5(15) . . ?
C01P C028 H028 120.7 . . ?
C02G C028 H028 120.7 . . ?
C25A C28A H28G 109.4 . . ?
C25A C28A H28H 109.4 . . ?
H28G C28A H28H 108.0 . . ?
C29A C28A C25A 111.1(10) . . ?
C29A C28A H28G 109.4 . . ?
C29A C28A H28H 109.4 . . ?
C30A C29A C28A 120.1(12) . . ?
C34A C29A C28A 121.8(11) . . ?
C34A C29A C30A 118.1(11) . . ?
C27B C29B H29B 118.4 . . ?
C27B C29B C30B 123(2) . . ?
C30B C29B H29B 118.4 . . ?
O9A C30A C29A 117.4(10) . . ?
O9A C30A C31A 123.3(11) . . ?
C31A C30A C29A 119.3(12) . . ?
C29B C30B C31B 122.2(19) . . ?
C29B C30B C32B 117.9(17) . . ?
C32B C30B C31B 119.9(16) . . ?
C30A C31A H31D 118.3 . . ?
C32A C31A C30A 123.3(11) . . ?
C32A C31A H31D 118.3 . . ?
C30B C31B H31A 109.5 . . ?
C30B C31B H31B 109.5 . . ?
C30B C31B H31C 109.5 . . ?
H31A C31B H31B 109.5 . . ?
H31A C31B H31C 109.5 . . ?
H31B C31B H31C 109.5 . . ?
C31A C32A C017 121.7(11) . . ?
C31A C32A C33A 117.5(11) . . ?
C33A C32A C017 120.9(11) . . ?
C30B C32B H32B 120.4 . . ?
C30B C32B C33B 119.3(16) . . ?
C33B C32B H32B 120.4 . . ?
O10A C33A C32A 116.9(10) . . ?
C34A C33A O10A 121.6(11) . . ?
C34A C33A C32A 121.3(12) . . ?
C26B C33B C32B 124.7(18) . . ?
C26B C33B C34B 120.4(17) . . ?
C32B C33B C34B 114.8(16) . . ?
C29A C34A H34D 119.9 . . ?
C33A C34A C29A 120.3(11) . . ?
C33A C34A H34D 119.9 . . ?
C33B C34B H34A 109.5 . . ?
C33B C34B H34B 109.5 . . ?
C33B C34B H34C 109.5 . . ?
H34A C34B H34B 109.5 . . ?
H34A C34B H34C 109.5 . . ?
H34B C34B H34C 109.5 . . ?
O1A C35A H35A 109.5 . . ?
O1A C35A H35B 109.5 . . ?
O1A C35A H35C 109.5 . . ?
H35A C35A H35B 109.5 . . ?
H35A C35A H35C 109.5 . . ?
H35B C35A H35C 109.5 . . ?
O2A C36A H36A 109.5 . . ?
O2A C36A H36B 109.5 . . ?
O2A C36A H36C 109.5 . . ?
H36A C36A H36B 109.5 . . ?
H36A C36A H36C 109.5 . . ?
H36B C36A H36C 109.5 . . ?
O3A C37A H37A 109.5 . . ?
O3A C37A H37B 109.5 . . ?
O3A C37A H37C 109.5 . . ?
H37A C37A H37B 109.5 . . ?
H37A C37A H37C 109.5 . . ?
H37B C37A H37C 109.5 . . ?
O4A C38A H38A 109.5 . . ?
O4A C38A H38B 109.5 . . ?
O4A C38A H38C 109.5 . . ?
H38A C38A H38B 109.5 . . ?
H38A C38A H38C 109.5 . . ?
H38B C38A H38C 109.5 . . ?
O5A C39A H39A 109.5 . . ?
O5A C39A H39B 109.5 . . ?
O5A C39A H39C 109.5 . . ?
H39A C39A H39B 109.5 . . ?
H39A C39A H39C 109.5 . . ?
H39B C39A H39C 109.5 . . ?
O6A C40A H40A 109.5 . . ?
O6A C40A H40B 109.5 . . ?
O6A C40A H40C 109.5 . . ?
H40A C40A H40B 109.5 . . ?
H40A C40A H40C 109.5 . . ?
H40B C40A H40C 109.5 . . ?
O7A C41A H41A 109.5 . . ?
O7A C41A H41B 109.5 . . ?
O7A C41A H41C 109.5 . . ?
H41A C41A H41B 109.5 . . ?
H41A C41A H41C 109.5 . . ?
H41B C41A H41C 109.5 . . ?
O8A C42A H42A 109.5 . . ?
O8A C42A H42B 109.5 . . ?
O8A C42A H42C 109.5 . . ?
H42A C42A H42B 109.5 . . ?
H42A C42A H42C 109.5 . . ?
H42B C42A H42C 109.5 . . ?
O9A C43A H43A 109.5 . . ?
O9A C43A H43B 109.5 . . ?
O9A C43A H43C 109.5 . . ?
H43A C43A H43B 109.5 . . ?
H43A C43A H43C 109.5 . . ?
H43B C43A H43C 109.5 . . ?
O10A C44A H44A 109.5 . . ?
O10A C44A H44B 109.5 . . ?
O10A C44A H44C 109.5 . . ?
H44A C44A H44B 109.5 . . ?
H44A C44A H44C 109.5 . . ?
H44B C44A H44C 109.5 . . ?
C15B C16B H16A 107.8 . . ?
C15B C16B H16B 107.8 . . ?
H16A C16B H16B 107.1 . . ?
C17B C16B C15B 118.2(16) . . ?
C17B C16B H16A 107.8 . . ?
C17B C16B H16B 107.8 . . ?
C16B C17B H17A 107.4 . . ?
C16B C17B H17B 107.4 . . ?
H17A C17B H17B 106.9 . . ?
C18B C17B C16B 119.8(17) . . ?
C18B C17B H17A 107.4 . . ?
C18B C17B H17B 107.4 . . ?
C17B C18B H18A 108.5 . . ?
C17B C18B H18B 108.5 . . ?
C17B C18B C19B 115.2(17) . . ?
H18A C18B H18B 107.5 . . ?
C19B C18B H18A 108.5 . . ?
C19B C18B H18B 108.5 . . ?
C18B C19B H19A 108.5 . . ?
C18B C19B H19B 108.5 . . ?
C18B C19B C20B 115.1(18) . . ?
H19A C19B H19B 107.5 . . ?
C20B C19B H19A 108.5 . . ?
C20B C19B H19B 108.5 . . ?
C21B C20B C19B 115.4(17) . . ?
C21B C20B H20A 108.4 . . ?
C21B C20B H20B 108.4 . . ?
C19B C20B H20A 108.4 . . ?
C19B C20B H20B 108.4 . . ?
H20A C20B H20B 107.5 . . ?
C27B C28B H28A 109.5 . . ?
C27B C28B H28B 109.5 . . ?
C27B C28B H28C 109.5 . . ?
H28A C28B H28B 109.5 . . ?
H28A C28B H28C 109.5 . . ?
H28B C28B H28C 109.5 . . ?
C15B C16C H16C 112.2 . . ?
C15B C16C H16D 112.2 . . ?
C15B C16C C17C 98(2) . . ?
H16C C16C H16D 109.8 . . ?
C17C C16C H16C 112.2 . . ?
C17C C16C H16D 112.2 . . ?
C16C C17C H17C 110.6 . . ?
C16C C17C H17D 110.6 . . ?
C16C C17C C18C 106(2) . . ?
H17C C17C H17D 108.7 . . ?
C18C C17C H17C 110.6 . . ?
C18C C17C H17D 110.6 . . ?
C17C C18C H18C 109.4 . . ?
C17C C18C H18D 109.4 . . ?
H18C C18C H18D 108.0 . . ?
C19C C18C C17C 111(2) . . ?
C19C C18C H18C 109.4 . . ?
C19C C18C H18D 109.4 . . ?
C18C C19C H19C 110.3 . . ?
C18C C19C H19D 110.3 . . ?
H19C C19C H19D 108.6 . . ?
C20C C19C C18C 107(2) . . ?
C20C C19C H19C 110.3 . . ?
C20C C19C H19D 110.3 . . ?
C21B C20C C19C 105.8(19) . . ?
C21B C20C H20C 110.6 . . ?
C21B C20C H20D 110.6 . . ?
C19C C20C H20C 110.6 . . ?
C19C C20C H20D 110.6 . . ?
H20C C20C H20D 108.7 . . ?
C27B C28C H28D 109.5 . . ?
C27B C28C H28E 109.5 . . ?
C27B C28C H28F 109.5 . . ?
H28D C28C H28E 109.5 . . ?
H28D C28C H28F 109.5 . . ?
H28E C28C H28F 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
Pd1B N3B C01R C02G 171.3(12) . . . . ?
Pd1B N3B C02M C01P -173.5(9) . . . . ?
Pd2B N6B C024 C02L -169.4(15) . . . . ?
Pd2B N6B C027 C02V 169.2(18) . . . . ?
O1A C2A C3A C4A 176.6(11) . . . . ?
O2A C5A C6A C1A -176.8(10) . . . . ?
O3A C9A C10A C11A -177.4(10) . . . . ?
O4A C12A C13A C8A -178.4(10) . . . . ?
O5A C16A C17A C18A -173.2(10) . . . . ?
O6A C19A C20A C15A -178.7(10) . . . . ?
O7A C23A C24A C25A -178.8(11) . . . . ?
O8A C26A C27A C22A 179.3(10) . . . . ?
O9A C30A C31A C32A -177.7(10) . . . . ?
O10A C33A C34A C29A 178.6(10) . . . . ?
N1B C11B C12B N2B 1(2) . . . . ?
N2B C14B C15B C16B 177.3(13) . . . . ?
N2B C14B C15B C16C -161.0(15) . . . . ?
N3B C01R C02G C028 3(2) . . . . ?
N4B C21B C20B C19B -162.9(17) . . . . ?
N4B C21B C20C C19C -178(2) . . . . ?
N4B C23B C24B N5B 4(2) . . . . ?
N5B C25B C26B C27B 87(2) . . . . ?
N5B C25B C26B C33B -86(2) . . . . ?
C1A C2A C3A C4A -2.9(18) . . . . ?
C1A C017 C32A C31A -80.5(14) . . . . ?
C1A C017 C32A C33A 99.0(13) . . . . ?
C1B C2B C3B C5B 179.1(14) . . . . ?
C1B C2B C4B C7B -179.8(15) . . . . ?
C01R N3B C02M C01P 2.2(19) . . . . ?
C01R C02G C028 C01P 0(2) . . . . ?
C2A C1A C6A C5A -0.9(16) . . . . ?
C2A C1A C017 C32A 75.0(14) . . . . ?
C2A C3A C4A C5A -0.1(17) . . . . ?
C2A C3A C4A C7A 174.8(11) . . . . ?
C2B C3B C5B C6B -177.5(15) . . . . ?
C2B C3B C5B C9B 2(2) . . . . ?
C2B C4B C7B C8B -179.8(18) . . . . ?
C2B C4B C7B C9B 0(2) . . . . ?
C02L C02N C02V C027 -11(4) . . . . ?
C02M N3B C01R C02G -4(2) . . . . ?
C02M C01P C028 C02G -2(2) . . . . ?
C02N C02L C024 N6B -7(3) . . . . ?
C02N C02V C027 N6B 8(4) . . . . ?
C3A C4A C5A O2A 177.5(10) . . . . ?
C3A C4A C5A C6A 2.5(17) . . . . ?
C3A C4A C7A C8A -82.4(14) . . . . ?
C3B C2B C4B C7B 3(2) . . . . ?
C3B C5B C9B C7B 2(2) . . . . ?
C3B C5B C9B C10B 178.2(13) . . . . ?
C4A C5A C6A C1A -2.1(17) . . . . ?
C4A C7A C8A C9A 92.7(13) . . . . ?
C4A C7A C8A C13A -85.5(13) . . . . ?
C4B C2B C3B C5B -4(2) . . . . ?
C4B C7B C9B C5B -2(2) . . . . ?
C4B C7B C9B C10B -178.7(13) . . . . ?
C5A C4A C7A C8A 92.4(13) . . . . ?
C5B C9B C10B N1B 81.4(17) . . . . ?
C6A C1A C2A O1A -176.2(10) . . . . ?
C6A C1A C2A C3A 3.3(17) . . . . ?
C6A C1A C017 C32A -107.2(13) . . . . ?
C6B C5B C9B C7B -179.0(14) . . . . ?
C6B C5B C9B C10B -3(2) . . . . ?
C7A C4A C5A O2A 2.7(16) . . . . ?
C7A C4A C5A C6A -172.3(10) . . . . ?
C7A C8A C9A O3A -0.3(14) . . . . ?
C7A C8A C9A C10A -178.7(10) . . . . ?
C7A C8A C13A C12A 178.0(10) . . . . ?
C7B C9B C10B N1B -102.3(16) . . . . ?
C8A C9A C10A C11A 1.0(16) . . . . ?
C8B C7B C9B C5B 177.2(17) . . . . ?
C8B C7B C9B C10B 1(2) . . . . ?
C9A C8A C13A C12A -0.2(16) . . . . ?
C9A C10A C11A C12A -0.6(16) . . . . ?
C9A C10A C11A C14A 176.7(10) . . . . ?
C10A C11A C12A O4A 178.9(10) . . . . ?
C10A C11A C12A C13A -0.3(16) . . . . ?
C10A C11A C14A C15A -81.5(14) . . . . ?
C10B N1B C11B C12B -179.3(15) . . . . ?
C10B N1B C13B Pd1B -1(2) . . . . ?
C10B N1B C13B N2B 178.5(13) . . . . ?
C11A C12A C13A C8A 0.7(17) . . . . ?
C11A C14A C15A C16A 94.4(14) . . . . ?
C11A C14A C15A C20A -86.9(14) . . . . ?
C11B N1B C10B C9B 8(2) . . . . ?
C11B N1B C13B Pd1B -179.6(11) . . . . ?
C11B N1B C13B N2B 0.0(17) . . . . ?
C12A C11A C14A C15A 95.6(14) . . . . ?
C12B N2B C13B Pd1B -179.6(12) . . . . ?
C12B N2B C13B N1B 0.8(18) . . . . ?
C12B N2B C14B C15B -76(2) . . . . ?
C13A C8A C9A O3A 177.9(9) . . . . ?
C13A C8A C9A C10A -0.6(15) . . . . ?
C13B N1B C10B C9B -170.7(14) . . . . ?
C13B N1B C11B C12B -0.8(19) . . . . ?
C13B N2B C12B C11B -1(2) . . . . ?
C13B N2B C14B C15B 104.0(18) . . . . ?
C14A C11A C12A O4A 1.7(16) . . . . ?
C14A C11A C12A C13A -177.4(11) . . . . ?
C14A C15A C16A O5A -7.5(16) . . . . ?
C14A C15A C16A C17A -178.4(10) . . . . ?
C14A C15A C20A C19A 178.8(10) . . . . ?
C14B N2B C12B C11B 179.0(15) . . . . ?
C14B N2B C13B Pd1B 0(2) . . . . ?
C14B N2B C13B N1B -179.5(14) . . . . ?
C14B C15B C16B C17B 174.3(17) . . . . ?
C14B C15B C16C C17C -141(2) . . . . ?
C15A C16A C17A C18A -2.4(17) . . . . ?
C15B C16B C17B C18B 174.7(16) . . . . ?
C15B C16C C17C C18C 176(3) . . . . ?
C16A C15A C20A C19A -2.5(16) . . . . ?
C16A C17A C18A C19A 1.2(17) . . . . ?
C16A C17A C18A C21A -179.7(10) . . . . ?
C017 C1A C2A O1A 1.6(16) . . . . ?
C017 C1A C2A C3A -178.9(10) . . . . ?
C017 C1A C6A C5A -178.7(10) . . . . ?
C017 C32A C33A O10A 6.2(15) . . . . ?
C017 C32A C33A C34A -178.6(10) . . . . ?
C17A C18A C19A O6A 179.4(10) . . . . ?
C17A C18A C19A C20A -0.7(17) . . . . ?
C17A C18A C21A C22A -97.3(13) . . . . ?
C18A C19A C20A C15A 1.4(17) . . . . ?
C18A C21A C22A C23A 87.7(14) . . . . ?
C18A C21A C22A C27A -87.7(13) . . . . ?
C19A C18A C21A C22A 81.7(14) . . . . ?
C20A C15A C16A O5A 173.9(10) . . . . ?
C20A C15A C16A C17A 2.9(16) . . . . ?
C21A C18A C19A O6A 0.3(16) . . . . ?
C21A C18A C19A C20A -179.8(10) . . . . ?
C21A C22A C23A O7A 3.1(16) . . . . ?
C21A C22A C23A C24A -176.6(11) . . . . ?
C21A C22A C27A C26A 178.5(10) . . . . ?
C21B N4B C22B Pd2B -3(2) . . . . ?
C21B N4B C22B N5B 176.3(14) . . . . ?
C21B N4B C23B C24B -178.9(17) . . . . ?
C22A C23A C24A C25A 0.9(17) . . . . ?
C22B N4B C21B C20B -122.4(18) . . . . ?
C22B N4B C21B C20C -163.8(19) . . . . ?
C22B N4B C23B C24B -2(2) . . . . ?
C22B N5B C24B C23B -5(2) . . . . ?
C22B N5B C25B C26B 172.1(13) . . . . ?
C23A C22A C27A C26A 3.0(17) . . . . ?
C23A C24A C25A C26A -2.5(17) . . . . ?
C23A C24A C25A C28A 176.4(10) . . . . ?
C23B N4B C21B C20B 54(3) . . . . ?
C23B N4B C21B C20C 13(3) . . . . ?
C23B N4B C22B Pd2B -179.6(13) . . . . ?
C23B N4B C22B N5B -0.6(18) . . . . ?
C024 N6B C027 C02V -4(3) . . . . ?
C024 C02L C02N C02V 10(3) . . . . ?
C24A C25A C26A O8A -179.6(11) . . . . ?
C24A C25A C26A C27A 4.4(17) . . . . ?
C24A C25A C28A C29A -91.4(14) . . . . ?
C24B N5B C22B Pd2B -178.0(12) . . . . ?
C24B N5B C22B N4B 3.0(16) . . . . ?
C24B N5B C25B C26B -8(2) . . . . ?
C25A C26A C27A C22A -4.8(17) . . . . ?
C25A C28A C29A C30A 90.9(14) . . . . ?
C25A C28A C29A C34A -91.3(14) . . . . ?
C25B N5B C22B Pd2B 1.9(19) . . . . ?
C25B N5B C22B N4B -177.2(13) . . . . ?
C25B N5B C24B C23B 175.7(17) . . . . ?
C25B C26B C27B C29B -176(2) . . . . ?
C25B C26B C27B C28B 44(3) . . . . ?
C25B C26B C27B C28C -12(3) . . . . ?
C25B C26B C33B C32B 177.4(19) . . . . ?
C25B C26B C33B C34B 1(3) . . . . ?
C26A C25A C28A C29A 87.4(14) . . . . ?
C26B C27B C29B C30B -2(4) . . . . ?
C027 N6B C024 C02L 3(3) . . . . ?
C27A C22A C23A O7A 178.5(10) . . . . ?
C27A C22A C23A C24A -1.2(17) . . . . ?
C27B C26B C33B C32B 3(3) . . . . ?
C27B C26B C33B C34B -173(2) . . . . ?
C27B C29B C30B C31B -177(2) . . . . ?
C27B C29B C30B C32B 5(3) . . . . ?
C028 C01P C02M N3B 1(2) . . . . ?
C28A C25A C26A O8A 1.6(15) . . . . ?
C28A C25A C26A C27A -174.5(10) . . . . ?
C28A C29A C30A O9A 0.3(16) . . . . ?
C28A C29A C30A C31A -177.9(10) . . . . ?
C28A C29A C34A C33A 176.0(10) . . . . ?
C29A C30A C31A C32A 0.4(17) . . . . ?
C29B C30B C32B C33B -4(3) . . . . ?
C30A C29A C34A C33A -6.2(16) . . . . ?
C30A C31A C32A C017 176.6(10) . . . . ?
C30A C31A C32A C33A -3.0(16) . . . . ?
C30B C32B C33B C26B 0(3) . . . . ?
C30B C32B C33B C34B 177(2) . . . . ?
C31A C32A C33A O10A -174.2(9) . . . . ?
C31A C32A C33A C34A 0.9(16) . . . . ?
C31B C30B C32B C33B 177.9(19) . . . . ?
C32A C33A C34A C29A 3.7(16) . . . . ?
C33B C26B C27B C29B -3(3) . . . . ?
C33B C26B C27B C28B -143(2) . . . . ?
C33B C26B C27B C28C 161(2) . . . . ?
C34A C29A C30A O9A -177.6(10) . . . . ?
C34A C29A C30A C31A 4.2(16) . . . . ?
C35A O1A C2A C1A 164.5(12) . . . . ?
C35A O1A C2A C3A -15.0(18) . . . . ?
C36A O2A C5A C4A 136.6(15) . . . . ?
C36A O2A C5A C6A -48.5(18) . . . . ?
C37A O3A C9A C8A 166.6(10) . . . . ?
C37A O3A C9A C10A -14.9(15) . . . . ?
C38A O4A C12A C11A 174.0(12) . . . . ?
C38A O4A C12A C13A -6.8(17) . . . . ?
C39A O5A C16A C15A 118.8(14) . . . . ?
C39A O5A C16A C17A -70.2(16) . . . . ?
C40A O6A C19A C18A -175.9(11) . . . . ?
C40A O6A C19A C20A 4.2(17) . . . . ?
C41A O7A C23A C22A 169.6(12) . . . . ?
C41A O7A C23A C24A -10.7(18) . . . . ?
C42A O8A C26A C25A -143.3(12) . . . . ?
C42A O8A C26A C27A 32.8(17) . . . . ?
C43A O9A C30A C29A 172.9(12) . . . . ?
C43A O9A C30A C31A -9.0(18) . . . . ?
C44A O10A C33A C32A 167.2(11) . . . . ?
C44A O10A C33A C34A -7.9(15) . . . . ?
C16B C17B C18B C19B -72(3) . . . . ?
C17B C18B C19B C20B 177.1(18) . . . . ?
C18B C19B C20B C21B 88(3) . . . . ?
C28B C27B C29B C30B 137(2) . . . . ?
C16C C17C C18C C19C -179(4) . . . . ?
C17C C18C C19C C20C 179(3) . . . . ?
C18C C19C C20C C21B -173(3) . . . . ?
C28C C27B C29B C30B -165(2) . . . . ?

####################################################################### 
# 
# 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_agpelb
_database_code_depnum_ccdc_archive 'CCDC 1553411'
_audit_update_record             
;
2017-05-31 deposited with the CCDC.
2018-10-31 downloaded from the CCDC.
;
_nottingham_internal_coll_name   AGPELB
_nottingham_internal_coll_number 16469
_nottingham_internal_coll_client PEL/NRC
_nottingham_internal_coll_type   custom
_nottingham_internal_coll_frame_method 'ofand \w scans'
_nottingham_internal_coll_frame_time 'degrees,, 25.00, 100.00'
_nottingham_internal_coll_frame_width 'in, 1.00'
_nottingham_internal_coll_user   pcxpl
_nottingham_internal_coll_date   09/09/2016
_nottingham_internal_coll_location NOTTS
_nottingham_internal_coll_instrument 'GVA, PL13110002'
_nottingham_internal_NCS_number  ?
_nottingham_internal_process_date 12/09/2016
_nottingham_internal_process_user pcxpl
_nottingham_internal_solution_date 24/01/2017
_nottingham_internal_solution_user pczcrp
_nottingham_internal_refinement_date 25/01/2017
_nottingham_internal_refinement_user pczcrp
_nottingham_internal_self_archive_date 25/01/2017
_nottingham_internal_self_validation_date ?
_nottingham_internal_self_validation_user ?
_nottingham_internal_validation_date ?
_nottingham_internal_validation_user ?
_nottingham_internal_archive_date ?
_refine_special_details          ?
_vrf_PLAT971_agpelb              
;
PROBLEM: Check Calcd Residual Density  0.11A From    Cl1B       2.96 eA-3  
RESPONSE: This reflects the relatively poor quality of the diffraction data.
;
_audit_creation_date             2017-03-21
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.02 svn.r3394 for OlexSys, GUI svn.r5324)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C45 H50 O10, C30 H38 Ag2 Cl2 N4, 2(C H Cl3)'
_chemical_formula_sum            'C77 H90 Ag2 Cl8 N4 O10'
_chemical_formula_weight         1730.86
_chemical_melting_point          ?
_chemical_oxdiff_formula         C75H88N4O10Ag2I2
_chemical_oxdiff_usercomment     
'AGPELB #16469 GVA-1060 in fomblin film on a micromount for PEL/NRC'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag 0.1306 4.2820 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   12.4582(3)
_cell_length_b                   16.8795(4)
_cell_length_c                   19.1895(5)
_cell_angle_alpha                77.554(2)
_cell_angle_beta                 80.633(2)
_cell_angle_gamma                80.930(2)
_cell_volume                     3856.37(17)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    23147
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      73.8900
_cell_measurement_theta_min      2.3540
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    7.107
_exptl_absorpt_correction_T_max  0.666
_exptl_absorpt_correction_T_min  0.382
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.491
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1780
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-3 5 2 0.0426
2 2 5 0.0748
5 -1 -9 0.0417
-2 -2 -5 0.0268
3 -5 -2 0.0426
-3 -5 3 0.0312
3 5 -3 0.0102

_exptl_crystal_size_max          0.112
_exptl_crystal_size_mid          0.085
_exptl_crystal_size_min          0.041
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-2.9986 5.0012 1.9960 0.2608 -0.0668 -0.5936
1.9976 1.9963 5.0013 -0.3694 0.1234 -0.2215
5.0037 -1.0021 -8.9892 0.2097 0.6998 0.7380
-1.9976 -1.9963 -5.0013 0.3694 -0.1234 0.2215
2.9986 -5.0012 -1.9960 -0.2608 0.0668 0.5936
-3.0030 -4.9969 2.9932 -0.1905 -0.6446 0.0286
3.0030 4.9969 -2.9932 0.1905 0.6446 -0.0286

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0400
_diffrn_reflns_av_unetI/netI     0.0355
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            42843
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        66.597
_diffrn_reflns_theta_max         66.597
_diffrn_reflns_theta_min         2.379
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120(2)
_diffrn_crystal_treatment        'flash frozen in gaseous N2'
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 4.2207
_diffrn_detector_type            'Agilent Diffraction Titan S2 detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      2.00  96.00   1.00   25.00    --   43.31-125.00   0.00   94
  2  ω     15.00 119.00   1.00   25.00    --   43.31  19.00 -90.00  104
  3  ω    -27.00  66.00   1.00   25.00    --   43.31 -38.00  30.00   93
  4  ω    -27.00  66.00   1.00   25.00    --   43.31 -38.00  90.00   93
  5  ω     32.00 122.00   1.00  100.00    --  103.63-125.00-120.00   90
  6  ω     35.00  98.00   1.00  100.00    --  103.63 -45.00  90.00   63
  7  ω     23.00 109.00   1.00  100.00    --  103.63 -94.00  60.00   86
  8  ω     35.00  98.00   1.00  100.00    --  103.63 -45.00  30.00   63
  9  ω     35.00  98.00   1.00  100.00    --  103.63 -45.00 -90.00   63
 10  ω     23.00 109.00   1.00  100.00    --  103.63 -94.00 -60.00   86
 11  ω     32.00 122.00   1.00  100.00    --  103.63-125.00  60.00   90
 12  ω     32.00 122.00   1.00  100.00    --  103.63-125.00-180.00   90
 13  ω     78.00 173.00   1.00  100.00    --  103.63  61.00  30.00   95
 14  ω     35.00  98.00   1.00  100.00    --  103.63 -45.00-180.00   63
 15  ω     23.00 109.00   1.00  100.00    --  103.63 -94.00-120.00   86
 16  ω     29.00 178.00   1.00  100.00    --  103.63   0.00   0.00  149
 17  ω     13.00 115.00   1.00   25.00    --   43.31  77.00 -30.00  102
 18  ω     13.00 115.00   1.00   25.00    --   43.31  77.00-180.00  102
 19  ω     13.00  61.00   1.00   25.00    --   43.31  77.00-120.00   48
 20  ω     13.00 115.00   1.00   25.00    --   43.31  77.00  90.00  102
;
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'SuperNova, Titan S2'
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0645395000
_diffrn_orient_matrix_UB_12      0.0388284000
_diffrn_orient_matrix_UB_13      -0.0635848000
_diffrn_orient_matrix_UB_21      0.0908627000
_diffrn_orient_matrix_UB_22      0.0544221000
_diffrn_orient_matrix_UB_23      -0.0333381000
_diffrn_orient_matrix_UB_31      0.0595358000
_diffrn_orient_matrix_UB_32      -0.0664069000
_diffrn_orient_matrix_UB_33      -0.0415613000
_diffrn_radiation_collimation    'focusing mirrors'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_wavelength_determination fundamental
_diffrn_radiation_xray_symbol    K-L~2,3~
_diffrn_source                   'microfocus sealed tube'
_diffrn_source_current           0.8
_diffrn_source_power             0.04
_diffrn_source_target            Cu
_diffrn_source_type              'Agilent Diffraction microfocus tube'
_diffrn_source_voltage           50
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12072
_reflns_number_total             13599
_reflns_odcompleteness_completeness 99.99
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         2.953
_refine_diff_density_min         -1.592
_refine_diff_density_rms         0.130
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.354
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     926
_refine_ls_number_reflns         13599
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0607
_refine_ls_R_factor_gt           0.0547
_refine_ls_restrained_S_all      1.354
_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)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1721
_refine_ls_wR_factor_ref         0.1774
_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.a Ternary CH refined with riding coordinates:
 C2C(H2C), C1C(H1C)
2.b Secondary CH2 refined with riding coordinates:
 C7A(H7AA,H7AB), C14A(H14A,H14B), C21A(H21A,H21B), C28A(H28A,H28B), C35A(H35A,
 H35B), C10B(H10B,H10C), C14B(H14C,H14D), C15B(H15A,H15B), C16B(H16A,H16B),
 C17B(H17B,H17C), C21B(H21C,H21D)
2.c Aromatic/amide H refined with riding coordinates:
 C3A(H3A), C6A(H6A), C10A(H10A), C13A(H13A), C17A(H17A), C20A(H20A),
 C24A(H24A), C27A(H27A), C31A(H31A), C34A(H34A), C2B(H2B), C6B(H6B), C12B(H12B),
  C13B(H13B), C19B(H19B), C20B(H20B), C24B(H24B), C26B(H26B)
2.d Idealised Me refined as rotating group:
 C36A(H36A,H36B,H36C), C37A(H37A,H37B,H37C), C38A(H38A,H38B,H38C), C39A(H39A,
 H39B,H39C), C40A(H40A,H40B,H40C), C41A(H41A,H41B,H41C), C42A(H42A,H42B,H42C),
 C43A(H43A,H43B,H43C), C44A(H44A,H44B,H44C), C45A(H45A,H45B,H45C), C7B(H7BA,
 H7BB,H7BC), C8B(H8BA,H8BB,H8BC), C9B(H9BA,H9BB,H9BC), C28B(H28C,H28D,H28E),
 C29B(H29A,H29B,H29C), C30B(H30A,H30B,H30C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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
O1A O 0.6198(2) 0.18359(18) 0.33273(17) 0.0308(7) Uani 1 1 d . . . . .
O2A O 0.2424(2) 0.28323(17) 0.50381(16) 0.0273(6) Uani 1 1 d . . . . .
O3A O 0.3226(2) -0.03436(17) 0.47024(16) 0.0264(6) Uani 1 1 d . . . . .
O4A O -0.0563(2) 0.18006(18) 0.42728(17) 0.0293(6) Uani 1 1 d . . . . .
O5A O 0.1280(3) -0.01719(18) 0.25904(17) 0.0320(7) Uani 1 1 d . . . . .
O6A O -0.0874(2) 0.29184(19) 0.17069(16) 0.0307(6) Uani 1 1 d . . . . .
O7A O 0.2759(2) 0.14861(18) 0.05317(16) 0.0288(6) Uani 1 1 d . . . . .
O8A O 0.1922(3) 0.48617(19) 0.01872(17) 0.0349(7) Uani 1 1 d . . . . .
O9A O 0.5860(3) 0.2867(2) 0.07100(17) 0.0385(8) Uani 1 1 d . . . . .
O10A O 0.3794(3) 0.4688(2) 0.27373(17) 0.0349(7) Uani 1 1 d . . . . .
C1A C 0.4888(3) 0.2879(2) 0.3674(2) 0.0209(8) Uani 1 1 d . . . . .
C2A C 0.5252(3) 0.2045(2) 0.3752(2) 0.0230(8) Uani 1 1 d . . . . .
C3A C 0.4651(3) 0.1483(2) 0.4248(2) 0.0221(8) Uani 1 1 d . . . . .
H3A H 0.4896 0.0915 0.4292 0.027 Uiso 1 1 calc R . . . .
C4A C 0.3698(3) 0.1744(2) 0.4678(2) 0.0207(8) Uani 1 1 d . . . . .
C5A C 0.3356(3) 0.2583(2) 0.4599(2) 0.0210(8) Uani 1 1 d . . . . .
C6A C 0.3948(3) 0.3138(2) 0.4104(2) 0.0212(8) Uani 1 1 d . . . . .
H6A H 0.3703 0.3707 0.4059 0.025 Uiso 1 1 calc R . . . .
C7A C 0.3035(3) 0.1130(2) 0.5197(2) 0.0219(8) Uani 1 1 d . . . . .
H7AA H 0.3530 0.0629 0.5361 0.026 Uiso 1 1 calc R . . . .
H7AB H 0.2698 0.1364 0.5625 0.026 Uiso 1 1 calc R . . . .
C8A C 0.2141(3) 0.0910(2) 0.4851(2) 0.0219(8) Uani 1 1 d . . . . .
C9A C 0.2274(3) 0.0182(2) 0.4589(2) 0.0213(8) Uani 1 1 d . . . . .
C10A C 0.1483(3) 0.0029(2) 0.4211(2) 0.0238(8) Uani 1 1 d . . . . .
H10A H 0.1588 -0.0464 0.4032 0.029 Uiso 1 1 calc R . . . .
C11A C 0.0547(3) 0.0582(2) 0.4091(2) 0.0221(8) Uani 1 1 d . . . . .
C12A C 0.0397(3) 0.1290(2) 0.4384(2) 0.0237(8) Uani 1 1 d . . . . .
C13A C 0.1186(3) 0.1445(2) 0.4756(2) 0.0240(8) Uani 1 1 d . . . . .
H13A H 0.1069 0.1929 0.4950 0.029 Uiso 1 1 calc R . . . .
C14A C -0.0255(3) 0.0454(3) 0.3631(2) 0.0258(8) Uani 1 1 d . . . . .
H14A H -0.1009 0.0638 0.3843 0.031 Uiso 1 1 calc R . . . .
H14B H -0.0205 -0.0137 0.3631 0.031 Uiso 1 1 calc R . . . .
C15A C -0.0045(3) 0.0915(2) 0.2865(2) 0.0234(8) Uani 1 1 d . . . . .
C16A C 0.0714(3) 0.0579(3) 0.2348(2) 0.0261(8) Uani 1 1 d . . . . .
C17A C 0.0843(3) 0.0985(3) 0.1638(2) 0.0275(9) Uani 1 1 d . . . . .
H17A H 0.1311 0.0724 0.1289 0.033 Uiso 1 1 calc R . . . .
C18A C 0.0304(3) 0.1764(3) 0.1423(2) 0.0250(8) Uani 1 1 d . . . . .
C19A C -0.0395(3) 0.2130(3) 0.1939(2) 0.0262(8) Uani 1 1 d . . . . .
C20A C -0.0587(3) 0.1701(3) 0.2644(2) 0.0251(8) Uani 1 1 d . . . . .
H20A H -0.1098 0.1948 0.2984 0.030 Uiso 1 1 calc R . . . .
C21A C 0.0482(3) 0.2206(3) 0.0637(2) 0.0279(9) Uani 1 1 d . . . . .
H21A H 0.0616 0.1797 0.0322 0.033 Uiso 1 1 calc R . . . .
H21B H -0.0193 0.2575 0.0522 0.033 Uiso 1 1 calc R . . . .
C22A C 0.1442(3) 0.2704(3) 0.0476(2) 0.0252(8) Uani 1 1 d . . . . .
C23A C 0.2536(3) 0.2332(3) 0.0443(2) 0.0252(8) Uani 1 1 d . . . . .
C24A C 0.3391(4) 0.2781(3) 0.0357(2) 0.0271(8) Uani 1 1 d . . . . .
H24A H 0.4118 0.2505 0.0345 0.032 Uiso 1 1 calc R . . . .
C25A C 0.3228(4) 0.3629(3) 0.0285(2) 0.0278(9) Uani 1 1 d . . . . .
C26A C 0.2155(4) 0.4008(3) 0.0267(2) 0.0290(9) Uani 1 1 d . . . . .
C27A C 0.1282(3) 0.3555(3) 0.0366(2) 0.0268(8) Uani 1 1 d . . . . .
H27A H 0.0558 0.3834 0.0359 0.032 Uiso 1 1 calc R . . . .
C28A C 0.4175(4) 0.4107(3) 0.0270(2) 0.0315(9) Uani 1 1 d . . . . .
H28A H 0.4797 0.3940 -0.0082 0.038 Uiso 1 1 calc R . . . .
H28B H 0.3940 0.4699 0.0113 0.038 Uiso 1 1 calc R . . . .
C29A C 0.4545(3) 0.3956(3) 0.1010(2) 0.0261(8) Uani 1 1 d . . . . .
C30A C 0.5382(3) 0.3336(3) 0.1211(2) 0.0279(9) Uani 1 1 d . . . . .
C31A C 0.5694(3) 0.3202(3) 0.1896(2) 0.0253(8) Uani 1 1 d . . . . .
H31A H 0.6278 0.2787 0.2023 0.030 Uiso 1 1 calc R . . . .
C32A C 0.5156(3) 0.3671(2) 0.2399(2) 0.0234(8) Uani 1 1 d . . . . .
C33A C 0.4302(3) 0.4268(2) 0.2204(2) 0.0248(8) Uani 1 1 d . . . . .
C34A C 0.4009(3) 0.4419(2) 0.1518(2) 0.0273(8) Uani 1 1 d . . . . .
H34A H 0.3436 0.4844 0.1389 0.033 Uiso 1 1 calc R . . . .
C35A C 0.5502(3) 0.3509(3) 0.3144(2) 0.0238(8) Uani 1 1 d . . . . .
H35A H 0.6298 0.3317 0.3111 0.029 Uiso 1 1 calc R . . . .
H35B H 0.5372 0.4027 0.3325 0.029 Uiso 1 1 calc R . . . .
C36A C 0.6626(4) 0.0984(3) 0.3401(3) 0.0337(10) Uani 1 1 d . . . . .
H36A H 0.7289 0.0921 0.3054 0.051 Uiso 1 1 calc GR . . . .
H36B H 0.6075 0.0679 0.3308 0.051 Uiso 1 1 calc GR . . . .
H36C H 0.6807 0.0773 0.3891 0.051 Uiso 1 1 calc GR . . . .
C37A C 0.2221(4) 0.3675(3) 0.5072(3) 0.0326(10) Uani 1 1 d . . . . .
H37A H 0.2066 0.3996 0.4601 0.049 Uiso 1 1 calc GR . . . .
H37B H 0.2869 0.3843 0.5202 0.049 Uiso 1 1 calc GR . . . .
H37C H 0.1590 0.3768 0.5436 0.049 Uiso 1 1 calc GR . . . .
C38A C 0.3221(4) -0.1172(3) 0.4630(3) 0.0348(10) Uani 1 1 d . . . . .
H38A H 0.3225 -0.1189 0.4122 0.052 Uiso 1 1 calc GR . . . .
H38B H 0.2561 -0.1382 0.4914 0.052 Uiso 1 1 calc GR . . . .
H38C H 0.3874 -0.1512 0.4804 0.052 Uiso 1 1 calc GR . . . .
C39A C -0.0818(4) 0.2467(3) 0.4637(3) 0.0368(10) Uani 1 1 d . . . . .
H39A H -0.1530 0.2768 0.4529 0.055 Uiso 1 1 calc GR . . . .
H39B H -0.0250 0.2833 0.4476 0.055 Uiso 1 1 calc GR . . . .
H39C H -0.0849 0.2261 0.5157 0.055 Uiso 1 1 calc GR . . . .
C40A C 0.2124(4) -0.0498(3) 0.2097(3) 0.0370(10) Uani 1 1 d . . . . .
H40A H 0.1797 -0.0637 0.1715 0.056 Uiso 1 1 calc GR . . . .
H40B H 0.2531 -0.0991 0.2351 0.056 Uiso 1 1 calc GR . . . .
H40C H 0.2624 -0.0090 0.1884 0.056 Uiso 1 1 calc GR . . . .
C41A C -0.1490(4) 0.3326(3) 0.2251(3) 0.0354(10) Uani 1 1 d . . . . .
H41A H -0.1744 0.3891 0.2034 0.053 Uiso 1 1 calc GR . . . .
H41B H -0.1025 0.3326 0.2617 0.053 Uiso 1 1 calc GR . . . .
H41C H -0.2123 0.3041 0.2477 0.053 Uiso 1 1 calc GR . . . .
C42A C 0.2867(5) 0.1180(3) -0.0120(3) 0.0398(11) Uani 1 1 d . . . . .
H42A H 0.3503 0.1375 -0.0446 0.060 Uiso 1 1 calc GR . . . .
H42B H 0.2203 0.1374 -0.0351 0.060 Uiso 1 1 calc GR . . . .
H42C H 0.2970 0.0581 -0.0008 0.060 Uiso 1 1 calc GR . . . .
C43A C 0.1960(5) 0.5260(3) -0.0555(3) 0.0443(12) Uani 1 1 d . . . . .
H43A H 0.2668 0.5086 -0.0821 0.066 Uiso 1 1 calc GR . . . .
H43B H 0.1871 0.5854 -0.0591 0.066 Uiso 1 1 calc GR . . . .
H43C H 0.1367 0.5112 -0.0761 0.066 Uiso 1 1 calc GR . . . .
C44A C 0.6718(4) 0.2229(3) 0.0928(3) 0.0450(12) Uani 1 1 d . . . . .
H44A H 0.6999 0.1937 0.0533 0.068 Uiso 1 1 calc GR . . . .
H44B H 0.6426 0.1846 0.1351 0.068 Uiso 1 1 calc GR . . . .
H44C H 0.7314 0.2469 0.1049 0.068 Uiso 1 1 calc GR . . . .
C45A C 0.2902(4) 0.5304(3) 0.2578(3) 0.0352(10) Uani 1 1 d . . . . .
H45A H 0.3171 0.5762 0.2219 0.053 Uiso 1 1 calc GR . . . .
H45B H 0.2561 0.5499 0.3018 0.053 Uiso 1 1 calc GR . . . .
H45C H 0.2359 0.5077 0.2387 0.053 Uiso 1 1 calc GR . . . .
Ag1B Ag 0.00096(3) 0.44279(2) 0.42395(2) 0.03116(12) Uani 1 1 d . . . . .
Ag2B Ag 0.51655(3) 0.06923(2) 0.07437(2) 0.04004(13) Uani 1 1 d . . . . .
Cl1B Cl -0.08355(7) 0.41547(5) 0.55007(4) 0.01722(18) Uani 1 1 d . . . . .
Cl2B Cl 0.58140(7) 0.10917(6) -0.05259(5) 0.0251(2) Uani 1 1 d . . . . .
N1B N -0.0049(3) 0.5104(2) 0.26383(18) 0.0223(7) Uani 1 1 d . . . . .
N2B N 0.0932(3) 0.3931(2) 0.27236(18) 0.0252(7) Uani 1 1 d . . . . .
N3B N 0.4140(3) 0.0751(2) 0.23410(19) 0.0245(7) Uani 1 1 d . . . . .
N4B N 0.5273(3) -0.0332(2) 0.22656(19) 0.0271(7) Uani 1 1 d . . . . .
C1B C -0.3738(4) 0.6298(3) 0.1858(2) 0.0284(9) Uani 1 1 d . . . . .
C2B C -0.3609(3) 0.5702(2) 0.2478(2) 0.0267(8) Uani 1 1 d . . . . .
H2B H -0.4194 0.5393 0.2690 0.032 Uiso 1 1 calc R . . . .
C3B C -0.2660(3) 0.5548(2) 0.2793(2) 0.0236(8) Uani 1 1 d . . . . .
C4B C -0.1781(3) 0.6005(2) 0.2478(2) 0.0225(8) Uani 1 1 d . . . . .
C5B C -0.1895(3) 0.6599(2) 0.1850(2) 0.0245(8) Uani 1 1 d . . . . .
C6B C -0.2868(3) 0.6740(3) 0.1556(2) 0.0275(9) Uani 1 1 d . . . . .
H6B H -0.2943 0.7151 0.1136 0.033 Uiso 1 1 calc R . . . .
C7B C -0.4809(4) 0.6481(3) 0.1552(3) 0.0394(11) Uani 1 1 d . . . . .
H7BA H -0.5011 0.5975 0.1468 0.059 Uiso 1 1 calc GR . . . .
H7BB H -0.4731 0.6876 0.1097 0.059 Uiso 1 1 calc GR . . . .
H7BC H -0.5382 0.6711 0.1894 0.059 Uiso 1 1 calc GR . . . .
C8B C -0.2586(4) 0.4917(3) 0.3479(2) 0.0302(9) Uani 1 1 d . . . . .
H8BA H -0.2024 0.4462 0.3388 0.045 Uiso 1 1 calc GR . . . .
H8BB H -0.3297 0.4713 0.3645 0.045 Uiso 1 1 calc GR . . . .
H8BC H -0.2390 0.5167 0.3849 0.045 Uiso 1 1 calc GR . . . .
C9B C -0.1002(3) 0.7130(3) 0.1500(2) 0.0294(9) Uani 1 1 d . . . . .
H9BA H -0.0994 0.7544 0.1786 0.044 Uiso 1 1 calc GR . . . .
H9BB H -0.1146 0.7400 0.1012 0.044 Uiso 1 1 calc GR . . . .
H9BC H -0.0289 0.6788 0.1475 0.044 Uiso 1 1 calc GR . . . .
C10B C -0.0737(3) 0.5844(2) 0.2814(2) 0.0241(8) Uani 1 1 d . . . . .
H10B H -0.0323 0.6319 0.2638 0.029 Uiso 1 1 calc R . . . .
H10C H -0.0919 0.5780 0.3343 0.029 Uiso 1 1 calc R . . . .
C11B C 0.0350(3) 0.4459(3) 0.3129(2) 0.0247(8) Uani 1 1 d . . . . .
C12B C 0.0285(4) 0.4980(3) 0.1942(2) 0.0280(9) Uani 1 1 d . . . . .
H12B H 0.0116 0.5344 0.1510 0.034 Uiso 1 1 calc R . . . .
C13B C 0.0896(3) 0.4244(3) 0.1997(2) 0.0272(9) Uani 1 1 d . . . . .
H13B H 0.1240 0.3986 0.1610 0.033 Uiso 1 1 calc R . . . .
C14B C 0.1492(4) 0.3118(3) 0.3022(2) 0.0353(10) Uani 1 1 d . . . . .
H14C H 0.0935 0.2758 0.3272 0.042 Uiso 1 1 calc R . . . .
H14D H 0.1946 0.3177 0.3381 0.042 Uiso 1 1 calc R . . . .
C15B C 0.2211(3) 0.2725(2) 0.2447(2) 0.0245(8) Uani 1 1 d . . . . .
H15A H 0.2753 0.3093 0.2187 0.029 Uiso 1 1 calc R . . . .
H15B H 0.1753 0.2652 0.2095 0.029 Uiso 1 1 calc R . . . .
C16B C 0.2812(3) 0.1902(2) 0.2751(2) 0.0238(8) Uani 1 1 d . . . . .
H16A H 0.2281 0.1529 0.3017 0.029 Uiso 1 1 calc R . . . .
H16B H 0.3300 0.1969 0.3088 0.029 Uiso 1 1 calc R . . . .
C17B C 0.3488(4) 0.1549(3) 0.2124(2) 0.0343(10) Uani 1 1 d . . . . .
H17B H 0.2986 0.1489 0.1794 0.041 Uiso 1 1 calc R . . . .
H17C H 0.3990 0.1943 0.1854 0.041 Uiso 1 1 calc R . . . .
C18B C 0.4847(3) 0.0363(3) 0.1862(2) 0.0268(9) Uani 1 1 d . . . . .
C19B C 0.4122(4) 0.0296(3) 0.3025(2) 0.0283(9) Uani 1 1 d . . . . .
H19B H 0.3687 0.0435 0.3447 0.034 Uiso 1 1 calc R . . . .
C20B C 0.4838(4) -0.0387(3) 0.2986(2) 0.0311(9) Uani 1 1 d . . . . .
H20B H 0.5010 -0.0820 0.3374 0.037 Uiso 1 1 calc R . . . .
C21B C 0.6063(4) -0.0967(3) 0.1981(3) 0.0341(10) Uani 1 1 d . . . . .
H21C H 0.6292 -0.0766 0.1463 0.041 Uiso 1 1 calc R . . . .
H21D H 0.5694 -0.1457 0.2027 0.041 Uiso 1 1 calc R . . . .
C22B C 0.7069(3) -0.1210(3) 0.2357(2) 0.0279(9) Uani 1 1 d . . . . .
C23B C 0.7156(4) -0.1906(3) 0.2909(2) 0.0309(10) Uani 1 1 d . . . . .
C24B C 0.8110(4) -0.2130(3) 0.3218(2) 0.0303(9) Uani 1 1 d . . . . .
H24B H 0.8164 -0.2606 0.3587 0.036 Uiso 1 1 calc R . . . .
C25B C 0.8999(4) -0.1683(3) 0.3009(2) 0.0302(9) Uani 1 1 d . . . . .
C26B C 0.8898(4) -0.0986(3) 0.2471(2) 0.0289(9) Uani 1 1 d . . . . .
H26B H 0.9491 -0.0669 0.2325 0.035 Uiso 1 1 calc R . . . .
C27B C 0.7951(4) -0.0741(2) 0.2143(2) 0.0277(9) Uani 1 1 d . . . . .
C28B C 0.6228(4) -0.2423(3) 0.3199(3) 0.0407(11) Uani 1 1 d . . . . .
H28C H 0.5663 -0.2134 0.3506 0.061 Uiso 1 1 calc GR . . . .
H28D H 0.6514 -0.2947 0.3483 0.061 Uiso 1 1 calc GR . . . .
H28E H 0.5907 -0.2522 0.2797 0.061 Uiso 1 1 calc GR . . . .
C29B C 1.0019(4) -0.1933(3) 0.3366(3) 0.0431(12) Uani 1 1 d . . . . .
H29A H 1.0647 -0.1739 0.3031 0.065 Uiso 1 1 calc GR . . . .
H29B H 1.0143 -0.2531 0.3503 0.065 Uiso 1 1 calc GR . . . .
H29C H 0.9932 -0.1694 0.3797 0.065 Uiso 1 1 calc GR . . . .
C30B C 0.7907(4) 0.0019(3) 0.1560(3) 0.0406(11) Uani 1 1 d . . . . .
H30A H 0.8573 0.0276 0.1515 0.061 Uiso 1 1 calc GR . . . .
H30B H 0.7264 0.0403 0.1686 0.061 Uiso 1 1 calc GR . . . .
H30C H 0.7854 -0.0129 0.1101 0.061 Uiso 1 1 calc GR . . . .
Cl4C Cl 0.66820(14) 0.29290(10) 0.64334(8) 0.0626(4) Uani 1 1 d . . . . .
Cl5C Cl 0.59484(11) 0.33068(7) 0.50306(6) 0.0408(3) Uani 1 1 d . . . . .
Cl6C Cl 0.58162(13) 0.45935(10) 0.58224(10) 0.0650(4) Uani 1 1 d . . . . .
C2C C 0.6559(4) 0.3672(3) 0.5640(3) 0.0335(10) Uani 1 1 d . . . . .
H2C H 0.7314 0.3784 0.5410 0.040 Uiso 1 1 calc R . . . .
Cl1C Cl 0.21267(12) 0.66003(8) 0.07277(7) 0.0491(3) Uani 1 1 d . . . . .
Cl2C Cl 0.11824(11) 0.83134(9) 0.06289(8) 0.0498(3) Uani 1 1 d . . . . .
Cl3C Cl 0.18926(14) 0.73863(9) 0.19544(8) 0.0566(4) Uani 1 1 d . . . . .
C1C C 0.2164(5) 0.7538(3) 0.1005(3) 0.0452(12) Uani 1 1 d . . . . .
H1C H 0.2911 0.7711 0.0844 0.054 Uiso 1 1 calc R . . . .


_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
O1A C2A 1.363(5) . ?
O1A C36A 1.437(5) . ?
O2A C5A 1.384(5) . ?
O2A C37A 1.418(5) . ?
O3A C9A 1.382(5) . ?
O3A C38A 1.436(5) . ?
O4A C12A 1.377(5) . ?
O4A C39A 1.417(5) . ?
O5A C16A 1.376(5) . ?
O5A C40A 1.423(5) . ?
O6A C19A 1.381(5) . ?
O6A C41A 1.427(5) . ?
O7A C23A 1.390(5) . ?
O7A C42A 1.431(5) . ?
O8A C26A 1.405(5) . ?
O8A C43A 1.435(6) . ?
O9A C30A 1.378(5) . ?
O9A C44A 1.437(6) . ?
O10A C33A 1.383(5) . ?
O10A C45A 1.421(6) . ?
C1A C2A 1.393(6) . ?
C1A C6A 1.387(6) . ?
C1A C35A 1.512(5) . ?
C2A C3A 1.403(6) . ?
C3A H3A 0.9500 . ?
C3A C4A 1.399(6) . ?
C4A C5A 1.396(6) . ?
C4A C7A 1.518(5) . ?
C5A C6A 1.389(6) . ?
C6A H6A 0.9500 . ?
C7A H7AA 0.9900 . ?
C7A H7AB 0.9900 . ?
C7A C8A 1.517(6) . ?
C8A C9A 1.400(5) . ?
C8A C13A 1.387(6) . ?
C9A C10A 1.399(6) . ?
C10A H10A 0.9500 . ?
C10A C11A 1.391(6) . ?
C11A C12A 1.403(6) . ?
C11A C14A 1.504(6) . ?
C12A C13A 1.390(6) . ?
C13A H13A 0.9500 . ?
C14A H14A 0.9900 . ?
C14A H14B 0.9900 . ?
C14A C15A 1.511(6) . ?
C15A C16A 1.402(6) . ?
C15A C20A 1.402(6) . ?
C16A C17A 1.382(6) . ?
C17A H17A 0.9500 . ?
C17A C18A 1.389(6) . ?
C18A C19A 1.390(6) . ?
C18A C21A 1.530(6) . ?
C19A C20A 1.392(6) . ?
C20A H20A 0.9500 . ?
C21A H21A 0.9900 . ?
C21A H21B 0.9900 . ?
C21A C22A 1.522(6) . ?
C22A C23A 1.405(6) . ?
C22A C27A 1.394(6) . ?
C23A C24A 1.370(6) . ?
C24A H24A 0.9500 . ?
C24A C25A 1.394(6) . ?
C25A C26A 1.390(7) . ?
C25A C28A 1.523(6) . ?
C26A C27A 1.391(6) . ?
C27A H27A 0.9500 . ?
C28A H28A 0.9900 . ?
C28A H28B 0.9900 . ?
C28A C29A 1.520(6) . ?
C29A C30A 1.395(6) . ?
C29A C34A 1.400(6) . ?
C30A C31A 1.392(6) . ?
C31A H31A 0.9500 . ?
C31A C32A 1.400(6) . ?
C32A C33A 1.384(6) . ?
C32A C35A 1.517(6) . ?
C33A C34A 1.383(6) . ?
C34A H34A 0.9500 . ?
C35A H35A 0.9900 . ?
C35A H35B 0.9900 . ?
C36A H36A 0.9800 . ?
C36A H36B 0.9800 . ?
C36A H36C 0.9800 . ?
C37A H37A 0.9800 . ?
C37A H37B 0.9800 . ?
C37A H37C 0.9800 . ?
C38A H38A 0.9800 . ?
C38A H38B 0.9800 . ?
C38A H38C 0.9800 . ?
C39A H39A 0.9800 . ?
C39A H39B 0.9800 . ?
C39A H39C 0.9800 . ?
C40A H40A 0.9800 . ?
C40A H40B 0.9800 . ?
C40A H40C 0.9800 . ?
C41A H41A 0.9800 . ?
C41A H41B 0.9800 . ?
C41A H41C 0.9800 . ?
C42A H42A 0.9800 . ?
C42A H42B 0.9800 . ?
C42A H42C 0.9800 . ?
C43A H43A 0.9800 . ?
C43A H43B 0.9800 . ?
C43A H43C 0.9800 . ?
C44A H44A 0.9800 . ?
C44A H44B 0.9800 . ?
C44A H44C 0.9800 . ?
C45A H45A 0.9800 . ?
C45A H45B 0.9800 . ?
C45A H45C 0.9800 . ?
Ag1B Cl1B 2.9136(9) 2_566 ?
Ag1B Cl1B 2.4538(8) . ?
Ag1B C11B 2.095(4) . ?
Ag2B Cl2B 2.4219(9) . ?
Ag2B C18B 2.086(4) . ?
Cl1B Ag1B 2.9136(9) 2_566 ?
N1B C10B 1.470(5) . ?
N1B C11B 1.364(5) . ?
N1B C12B 1.384(5) . ?
N2B C11B 1.354(5) . ?
N2B C13B 1.385(5) . ?
N2B C14B 1.479(5) . ?
N3B C17B 1.473(5) . ?
N3B C18B 1.364(5) . ?
N3B C19B 1.369(6) . ?
N4B C18B 1.343(6) . ?
N4B C20B 1.390(6) . ?
N4B C21B 1.470(5) . ?
C1B C2B 1.396(6) . ?
C1B C6B 1.390(6) . ?
C1B C7B 1.506(6) . ?
C2B H2B 0.9500 . ?
C2B C3B 1.376(6) . ?
C3B C4B 1.418(5) . ?
C3B C8B 1.510(6) . ?
C4B C5B 1.403(6) . ?
C4B C10B 1.505(6) . ?
C5B C6B 1.385(6) . ?
C5B C9B 1.518(5) . ?
C6B H6B 0.9500 . ?
C7B H7BA 0.9800 . ?
C7B H7BB 0.9800 . ?
C7B H7BC 0.9800 . ?
C8B H8BA 0.9800 . ?
C8B H8BB 0.9800 . ?
C8B H8BC 0.9800 . ?
C9B H9BA 0.9800 . ?
C9B H9BB 0.9800 . ?
C9B H9BC 0.9800 . ?
C10B H10B 0.9900 . ?
C10B H10C 0.9900 . ?
C12B H12B 0.9500 . ?
C12B C13B 1.344(6) . ?
C13B H13B 0.9500 . ?
C14B H14C 0.9900 . ?
C14B H14D 0.9900 . ?
C14B C15B 1.506(6) . ?
C15B H15A 0.9900 . ?
C15B H15B 0.9900 . ?
C15B C16B 1.515(5) . ?
C16B H16A 0.9900 . ?
C16B H16B 0.9900 . ?
C16B C17B 1.528(6) . ?
C17B H17B 0.9900 . ?
C17B H17C 0.9900 . ?
C19B H19B 0.9500 . ?
C19B C20B 1.350(6) . ?
C20B H20B 0.9500 . ?
C21B H21C 0.9900 . ?
C21B H21D 0.9900 . ?
C21B C22B 1.504(6) . ?
C22B C23B 1.404(6) . ?
C22B C27B 1.411(6) . ?
C23B C24B 1.378(7) . ?
C23B C28B 1.520(6) . ?
C24B H24B 0.9500 . ?
C24B C25B 1.395(7) . ?
C25B C26B 1.391(6) . ?
C25B C29B 1.500(7) . ?
C26B H26B 0.9500 . ?
C26B C27B 1.392(6) . ?
C27B C30B 1.509(6) . ?
C28B H28C 0.9800 . ?
C28B H28D 0.9800 . ?
C28B H28E 0.9800 . ?
C29B H29A 0.9800 . ?
C29B H29B 0.9800 . ?
C29B H29C 0.9800 . ?
C30B H30A 0.9800 . ?
C30B H30B 0.9800 . ?
C30B H30C 0.9800 . ?
Cl4C C2C 1.762(5) . ?
Cl5C C2C 1.755(5) . ?
Cl6C C2C 1.753(5) . ?
C2C H2C 1.0000 . ?
Cl1C C1C 1.784(6) . ?
Cl2C C1C 1.762(6) . ?
Cl3C C1C 1.768(6) . ?
C1C H1C 1.0000 . ?

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
C2A O1A C36A 118.1(3) . . ?
C5A O2A C37A 116.8(3) . . ?
C9A O3A C38A 116.3(3) . . ?
C12A O4A C39A 117.4(3) . . ?
C16A O5A C40A 117.4(3) . . ?
C19A O6A C41A 116.2(3) . . ?
C23A O7A C42A 114.4(3) . . ?
C26A O8A C43A 112.0(3) . . ?
C30A O9A C44A 116.3(4) . . ?
C33A O10A C45A 118.2(4) . . ?
C2A C1A C35A 121.8(3) . . ?
C6A C1A C2A 119.0(4) . . ?
C6A C1A C35A 119.2(4) . . ?
O1A C2A C1A 115.8(4) . . ?
O1A C2A C3A 124.4(4) . . ?
C1A C2A C3A 119.8(4) . . ?
C2A C3A H3A 119.4 . . ?
C4A C3A C2A 121.3(4) . . ?
C4A C3A H3A 119.4 . . ?
C3A C4A C7A 120.9(3) . . ?
C5A C4A C3A 118.1(4) . . ?
C5A C4A C7A 121.0(3) . . ?
O2A C5A C4A 117.4(3) . . ?
O2A C5A C6A 122.1(3) . . ?
C6A C5A C4A 120.5(3) . . ?
C1A C6A C5A 121.4(4) . . ?
C1A C6A H6A 119.3 . . ?
C5A C6A H6A 119.3 . . ?
C4A C7A H7AA 109.3 . . ?
C4A C7A H7AB 109.3 . . ?
H7AA C7A H7AB 107.9 . . ?
C8A C7A C4A 111.7(3) . . ?
C8A C7A H7AA 109.3 . . ?
C8A C7A H7AB 109.3 . . ?
C9A C8A C7A 121.2(4) . . ?
C13A C8A C7A 120.5(3) . . ?
C13A C8A C9A 118.2(4) . . ?
O3A C9A C8A 116.8(3) . . ?
O3A C9A C10A 123.1(3) . . ?
C10A C9A C8A 120.1(4) . . ?
C9A C10A H10A 119.2 . . ?
C11A C10A C9A 121.6(4) . . ?
C11A C10A H10A 119.2 . . ?
C10A C11A C12A 117.9(4) . . ?
C10A C11A C14A 121.7(3) . . ?
C12A C11A C14A 120.4(4) . . ?
O4A C12A C11A 115.4(4) . . ?
O4A C12A C13A 124.0(4) . . ?
C13A C12A C11A 120.5(4) . . ?
C8A C13A C12A 121.6(4) . . ?
C8A C13A H13A 119.2 . . ?
C12A C13A H13A 119.2 . . ?
C11A C14A H14A 109.2 . . ?
C11A C14A H14B 109.2 . . ?
C11A C14A C15A 112.2(3) . . ?
H14A C14A H14B 107.9 . . ?
C15A C14A H14A 109.2 . . ?
C15A C14A H14B 109.2 . . ?
C16A C15A C14A 121.4(4) . . ?
C20A C15A C14A 121.4(4) . . ?
C20A C15A C16A 117.2(4) . . ?
O5A C16A C15A 115.9(4) . . ?
O5A C16A C17A 123.4(4) . . ?
C17A C16A C15A 120.6(4) . . ?
C16A C17A H17A 119.2 . . ?
C16A C17A C18A 121.6(4) . . ?
C18A C17A H17A 119.2 . . ?
C17A C18A C19A 118.4(4) . . ?
C17A C18A C21A 120.5(4) . . ?
C19A C18A C21A 121.1(4) . . ?
O6A C19A C18A 116.3(4) . . ?
O6A C19A C20A 123.5(4) . . ?
C18A C19A C20A 120.1(4) . . ?
C15A C20A H20A 119.2 . . ?
C19A C20A C15A 121.7(4) . . ?
C19A C20A H20A 119.2 . . ?
C18A C21A H21A 109.0 . . ?
C18A C21A H21B 109.0 . . ?
H21A C21A H21B 107.8 . . ?
C22A C21A C18A 112.8(3) . . ?
C22A C21A H21A 109.0 . . ?
C22A C21A H21B 109.0 . . ?
C23A C22A C21A 122.0(4) . . ?
C27A C22A C21A 121.7(4) . . ?
C27A C22A C23A 116.3(4) . . ?
O7A C23A C22A 119.5(4) . . ?
C24A C23A O7A 118.9(4) . . ?
C24A C23A C22A 121.6(4) . . ?
C23A C24A H24A 118.9 . . ?
C23A C24A C25A 122.1(4) . . ?
C25A C24A H24A 118.9 . . ?
C24A C25A C28A 121.3(4) . . ?
C26A C25A C24A 116.6(4) . . ?
C26A C25A C28A 122.0(4) . . ?
C25A C26A O8A 120.2(4) . . ?
C25A C26A C27A 121.4(4) . . ?
C27A C26A O8A 118.2(4) . . ?
C22A C27A H27A 119.2 . . ?
C26A C27A C22A 121.7(4) . . ?
C26A C27A H27A 119.2 . . ?
C25A C28A H28A 109.5 . . ?
C25A C28A H28B 109.5 . . ?
H28A C28A H28B 108.0 . . ?
C29A C28A C25A 110.9(3) . . ?
C29A C28A H28A 109.5 . . ?
C29A C28A H28B 109.5 . . ?
C30A C29A C28A 121.5(4) . . ?
C30A C29A C34A 118.5(4) . . ?
C34A C29A C28A 120.0(4) . . ?
O9A C30A C29A 117.1(4) . . ?
O9A C30A C31A 122.6(4) . . ?
C31A C30A C29A 120.3(4) . . ?
C30A C31A H31A 119.6 . . ?
C30A C31A C32A 120.7(4) . . ?
C32A C31A H31A 119.6 . . ?
C31A C32A C35A 119.8(4) . . ?
C33A C32A C31A 118.7(4) . . ?
C33A C32A C35A 121.5(4) . . ?
O10A C33A C32A 115.1(4) . . ?
O10A C33A C34A 124.1(4) . . ?
C34A C33A C32A 120.8(4) . . ?
C29A C34A H34A 119.6 . . ?
C33A C34A C29A 120.9(4) . . ?
C33A C34A H34A 119.6 . . ?
C1A C35A C32A 112.6(3) . . ?
C1A C35A H35A 109.1 . . ?
C1A C35A H35B 109.1 . . ?
C32A C35A H35A 109.1 . . ?
C32A C35A H35B 109.1 . . ?
H35A C35A H35B 107.8 . . ?
O1A C36A H36A 109.5 . . ?
O1A C36A H36B 109.5 . . ?
O1A C36A H36C 109.5 . . ?
H36A C36A H36B 109.5 . . ?
H36A C36A H36C 109.5 . . ?
H36B C36A H36C 109.5 . . ?
O2A C37A H37A 109.5 . . ?
O2A C37A H37B 109.5 . . ?
O2A C37A H37C 109.5 . . ?
H37A C37A H37B 109.5 . . ?
H37A C37A H37C 109.5 . . ?
H37B C37A H37C 109.5 . . ?
O3A C38A H38A 109.5 . . ?
O3A C38A H38B 109.5 . . ?
O3A C38A H38C 109.5 . . ?
H38A C38A H38B 109.5 . . ?
H38A C38A H38C 109.5 . . ?
H38B C38A H38C 109.5 . . ?
O4A C39A H39A 109.5 . . ?
O4A C39A H39B 109.5 . . ?
O4A C39A H39C 109.5 . . ?
H39A C39A H39B 109.5 . . ?
H39A C39A H39C 109.5 . . ?
H39B C39A H39C 109.5 . . ?
O5A C40A H40A 109.5 . . ?
O5A C40A H40B 109.5 . . ?
O5A C40A H40C 109.5 . . ?
H40A C40A H40B 109.5 . . ?
H40A C40A H40C 109.5 . . ?
H40B C40A H40C 109.5 . . ?
O6A C41A H41A 109.5 . . ?
O6A C41A H41B 109.5 . . ?
O6A C41A H41C 109.5 . . ?
H41A C41A H41B 109.5 . . ?
H41A C41A H41C 109.5 . . ?
H41B C41A H41C 109.5 . . ?
O7A C42A H42A 109.5 . . ?
O7A C42A H42B 109.5 . . ?
O7A C42A H42C 109.5 . . ?
H42A C42A H42B 109.5 . . ?
H42A C42A H42C 109.5 . . ?
H42B C42A H42C 109.5 . . ?
O8A C43A H43A 109.5 . . ?
O8A C43A H43B 109.5 . . ?
O8A C43A H43C 109.5 . . ?
H43A C43A H43B 109.5 . . ?
H43A C43A H43C 109.5 . . ?
H43B C43A H43C 109.5 . . ?
O9A C44A H44A 109.5 . . ?
O9A C44A H44B 109.5 . . ?
O9A C44A H44C 109.5 . . ?
H44A C44A H44B 109.5 . . ?
H44A C44A H44C 109.5 . . ?
H44B C44A H44C 109.5 . . ?
O10A C45A H45A 109.5 . . ?
O10A C45A H45B 109.5 . . ?
O10A C45A H45C 109.5 . . ?
H45A C45A H45B 109.5 . . ?
H45A C45A H45C 109.5 . . ?
H45B C45A H45C 109.5 . . ?
Cl1B Ag1B Cl1B 89.47(3) . 2_566 ?
C11B Ag1B Cl1B 162.25(12) . . ?
C11B Ag1B Cl1B 106.66(11) . 2_566 ?
C18B Ag2B Cl2B 171.30(12) . . ?
Ag1B Cl1B Ag1B 90.53(3) . 2_566 ?
C11B N1B C10B 125.2(3) . . ?
C11B N1B C12B 111.3(3) . . ?
C12B N1B C10B 123.5(3) . . ?
C11B N2B C13B 110.9(3) . . ?
C11B N2B C14B 124.2(3) . . ?
C13B N2B C14B 124.8(3) . . ?
C18B N3B C17B 122.8(4) . . ?
C18B N3B C19B 111.0(3) . . ?
C19B N3B C17B 126.1(3) . . ?
C18B N4B C20B 111.1(3) . . ?
C18B N4B C21B 124.7(4) . . ?
C20B N4B C21B 124.2(4) . . ?
C2B C1B C7B 120.7(4) . . ?
C6B C1B C2B 117.9(4) . . ?
C6B C1B C7B 121.4(4) . . ?
C1B C2B H2B 118.9 . . ?
C3B C2B C1B 122.2(4) . . ?
C3B C2B H2B 118.9 . . ?
C2B C3B C4B 119.3(4) . . ?
C2B C3B C8B 119.6(4) . . ?
C4B C3B C8B 121.1(4) . . ?
C3B C4B C10B 120.0(4) . . ?
C5B C4B C3B 119.2(4) . . ?
C5B C4B C10B 120.8(4) . . ?
C4B C5B C9B 121.9(4) . . ?
C6B C5B C4B 119.6(4) . . ?
C6B C5B C9B 118.3(4) . . ?
C1B C6B H6B 119.1 . . ?
C5B C6B C1B 121.9(4) . . ?
C5B C6B H6B 119.1 . . ?
C1B C7B H7BA 109.5 . . ?
C1B C7B H7BB 109.5 . . ?
C1B C7B H7BC 109.5 . . ?
H7BA C7B H7BB 109.5 . . ?
H7BA C7B H7BC 109.5 . . ?
H7BB C7B H7BC 109.5 . . ?
C3B C8B H8BA 109.5 . . ?
C3B C8B H8BB 109.5 . . ?
C3B C8B H8BC 109.5 . . ?
H8BA C8B H8BB 109.5 . . ?
H8BA C8B H8BC 109.5 . . ?
H8BB C8B H8BC 109.5 . . ?
C5B C9B H9BA 109.5 . . ?
C5B C9B H9BB 109.5 . . ?
C5B C9B H9BC 109.5 . . ?
H9BA C9B H9BB 109.5 . . ?
H9BA C9B H9BC 109.5 . . ?
H9BB C9B H9BC 109.5 . . ?
N1B C10B C4B 111.5(3) . . ?
N1B C10B H10B 109.3 . . ?
N1B C10B H10C 109.3 . . ?
C4B C10B H10B 109.3 . . ?
C4B C10B H10C 109.3 . . ?
H10B C10B H10C 108.0 . . ?
N1B C11B Ag1B 122.1(3) . . ?
N2B C11B Ag1B 133.7(3) . . ?
N2B C11B N1B 104.2(3) . . ?
N1B C12B H12B 126.9 . . ?
C13B C12B N1B 106.3(4) . . ?
C13B C12B H12B 126.9 . . ?
N2B C13B H13B 126.3 . . ?
C12B C13B N2B 107.3(3) . . ?
C12B C13B H13B 126.3 . . ?
N2B C14B H14C 109.2 . . ?
N2B C14B H14D 109.2 . . ?
N2B C14B C15B 112.2(4) . . ?
H14C C14B H14D 107.9 . . ?
C15B C14B H14C 109.2 . . ?
C15B C14B H14D 109.2 . . ?
C14B C15B H15A 109.1 . . ?
C14B C15B H15B 109.1 . . ?
C14B C15B C16B 112.4(4) . . ?
H15A C15B H15B 107.8 . . ?
C16B C15B H15A 109.1 . . ?
C16B C15B H15B 109.1 . . ?
C15B C16B H16A 110.1 . . ?
C15B C16B H16B 110.1 . . ?
C15B C16B C17B 108.1(3) . . ?
H16A C16B H16B 108.4 . . ?
C17B C16B H16A 110.1 . . ?
C17B C16B H16B 110.1 . . ?
N3B C17B C16B 114.3(4) . . ?
N3B C17B H17B 108.7 . . ?
N3B C17B H17C 108.7 . . ?
C16B C17B H17B 108.7 . . ?
C16B C17B H17C 108.7 . . ?
H17B C17B H17C 107.6 . . ?
N3B C18B Ag2B 129.8(3) . . ?
N4B C18B Ag2B 125.6(3) . . ?
N4B C18B N3B 104.6(4) . . ?
N3B C19B H19B 126.5 . . ?
C20B C19B N3B 107.0(4) . . ?
C20B C19B H19B 126.5 . . ?
N4B C20B H20B 126.8 . . ?
C19B C20B N4B 106.4(4) . . ?
C19B C20B H20B 126.8 . . ?
N4B C21B H21C 108.8 . . ?
N4B C21B H21D 108.8 . . ?
N4B C21B C22B 113.8(4) . . ?
H21C C21B H21D 107.7 . . ?
C22B C21B H21C 108.8 . . ?
C22B C21B H21D 108.8 . . ?
C23B C22B C21B 121.2(4) . . ?
C23B C22B C27B 119.3(4) . . ?
C27B C22B C21B 119.5(4) . . ?
C22B C23B C28B 122.9(4) . . ?
C24B C23B C22B 119.6(4) . . ?
C24B C23B C28B 117.5(4) . . ?
C23B C24B H24B 118.9 . . ?
C23B C24B C25B 122.2(4) . . ?
C25B C24B H24B 118.9 . . ?
C24B C25B C29B 121.0(4) . . ?
C26B C25B C24B 117.9(4) . . ?
C26B C25B C29B 121.1(4) . . ?
C25B C26B H26B 119.2 . . ?
C25B C26B C27B 121.7(4) . . ?
C27B C26B H26B 119.2 . . ?
C22B C27B C30B 122.1(4) . . ?
C26B C27B C22B 119.4(4) . . ?
C26B C27B C30B 118.6(4) . . ?
C23B C28B H28C 109.5 . . ?
C23B C28B H28D 109.5 . . ?
C23B C28B H28E 109.5 . . ?
H28C C28B H28D 109.5 . . ?
H28C C28B H28E 109.5 . . ?
H28D C28B H28E 109.5 . . ?
C25B C29B H29A 109.5 . . ?
C25B C29B H29B 109.5 . . ?
C25B C29B H29C 109.5 . . ?
H29A C29B H29B 109.5 . . ?
H29A C29B H29C 109.5 . . ?
H29B C29B H29C 109.5 . . ?
C27B C30B H30A 109.5 . . ?
C27B C30B H30B 109.5 . . ?
C27B C30B H30C 109.5 . . ?
H30A C30B H30B 109.5 . . ?
H30A C30B H30C 109.5 . . ?
H30B C30B H30C 109.5 . . ?
Cl4C C2C H2C 108.0 . . ?
Cl5C C2C Cl4C 110.7(3) . . ?
Cl5C C2C H2C 108.0 . . ?
Cl6C C2C Cl4C 111.8(3) . . ?
Cl6C C2C Cl5C 110.3(3) . . ?
Cl6C C2C H2C 108.0 . . ?
Cl1C C1C H1C 109.1 . . ?
Cl2C C1C Cl1C 111.1(3) . . ?
Cl2C C1C Cl3C 109.2(3) . . ?
Cl2C C1C H1C 109.1 . . ?
Cl3C C1C Cl1C 109.2(3) . . ?
Cl3C C1C H1C 109.1 . . ?

_olex2_exptl_crystal_mounting_method 'in fomblin film on a micromount'
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.949
_oxdiff_exptl_absorpt_empirical_full_min 0.504
####################################################################### 
# 
# 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_agpele6_sq
_database_code_depnum_ccdc_archive 'CCDC 1553412'
_audit_update_record             
;
2017-05-31 deposited with the CCDC.
2018-10-31 downloaded from the CCDC.
;
_nottingham_internal_coll_name   AGPELE
_nottingham_internal_coll_number 16816
_nottingham_internal_coll_client PL/NRC
_nottingham_internal_coll_type   custom
_nottingham_internal_coll_frame_method 'ofand \w scans'
_nottingham_internal_coll_frame_time 'degrees,, 4.00, 16.00'
_nottingham_internal_coll_frame_width 'in, 1.00'
_nottingham_internal_coll_user   pczcrp
_nottingham_internal_coll_date   30/01/2017
_nottingham_internal_coll_location NOTTS
_nottingham_internal_coll_instrument 'XtalLAB PRO, A00000876'
_nottingham_internal_NCS_number  ?
_nottingham_internal_process_date 17/02/2017
_nottingham_internal_process_user pczcrp
_nottingham_internal_solution_date 17/02/201
_nottingham_internal_solution_user pczcrp
_nottingham_internal_refinement_date 17/02/201
_nottingham_internal_refinement_user pczcrp
_nottingham_internal_self_archive_date 17/02/201
_nottingham_internal_self_validation_date ?
_nottingham_internal_self_validation_user ?
_nottingham_internal_validation_date ?
_nottingham_internal_validation_user ?
_nottingham_internal_archive_date ?
_refine_special_details          
'Enhanced rigid bond and similarity restraints were applied to the thermal parameters of all atoms. Chemically equivalent bonds of the chloroform molecules were restrained to be approximately equal to each other. Chemically equivalent bonds of the phenyl groups on the rod were restrained to be approximately equal to each other. BASF/TWIN refinement was performed. Disordered chloroform molecules could not be reasonably modelled to give convergence and the data was processed using SQUEEZE, which gave an estimate of 136 e- per cell, corresponding to two chloroform molecules per cell. These molecules were then added to the sum formula., SQUEEZE'
_vrf_CHEMW03_agpele6_sq          
;
PROBLEM: ALERT: The ratio of given/expected molecular weight as
RESPONSE: PLATON SQUEEZE was used and the removed solvents were included
 in the formula and calculation of derived parameters.
;
_vrf_PLAT342_agpele6_sq          
;
PROBLEM: Low Bond Precision on C-C Bonds ............... 0.02851 Ang.
RESPONSE: This reflects the relatively poor quality of the diffraction data.
;
_vrf_PLAT915_agpele6_sq          
;
PROBLEM: No Flack x Check Done: Low Friedel Pair Coverage 31 %
RESPONSE: BASF/TWIN refinement was performed. The pillar[5]arene 
exhibits chirality however the imidazole rod does not. The absolute 
configuration of the overall structure is not important.
;
_vrf_PLAT987_agpele6_sq          
;
PROBLEM: The Flack x is >> 0 - Do a BASF/TWIN Refinement Please Check
RESPONSE: BASF/TWIN refinement was performed.
;
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.157 0.298 0.650 192 68 ' '
2 -0.158 0.798 0.350 191 68 ' '
3 0.016 0.411 0.382 7 1 ' '
4 0.984 0.911 0.618 7 1 ' '

_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          
;
TITL agpele6_a.res in P2(1)
CELL   12.1948   28.7424   12.6578     90.00    101.33     90.00
SPGR P21
# Solvent Accessible Volume =       397
# Electrons Found in S.A.V. =       138
# Note: Atoms in Void as Cxxx and Qxxx all others
C101 0.843 0.844 0.300 !       8.06 eA-3
C102 0.219 0.285 0.537 !       6.82 eA-3
C103 0.090 0.243 0.678 !       4.98 eA-3
C104 0.017 0.280 0.580 !       4.37 eA-3
C105 0.733 0.757 0.348 !       3.16 eA-3
Q106 0.737 0.258 0.553 !       2.78 eA-3
Q107 0.750 0.255 0.490 !       2.72 eA-3
Q108 0.207 0.771 0.484 !       2.56 eA-3
Q109 0.291 0.780 0.494 !       2.35 eA-3
C110 0.863 0.791 0.343 !       2.22 eA-3
Q111 0.876 0.243 0.633 !       1.93 eA-3
C112 0.752 0.744 0.258 !       1.61 eA-3
C113 0.876 0.793 0.253 !       1.38 eA-3
C114 0.966 0.236 0.517 !       1.37 eA-3
C115 0.798 0.785 0.289 !       1.36 eA-3
Q116 0.234 0.770 0.596 !       1.33 eA-3
Q117 0.357 0.298 0.384 !       1.29 eA-3
C118 1.001 0.259 0.511 !       1.22 eA-3
C119 0.129 0.283 0.809 !       1.18 eA-3
Q120 0.579 0.848 0.202 !       1.17 eA-3
Q121 0.378 0.288 0.301 !       1.17 eA-3
C122 0.987 0.848 0.350 !       1.17 eA-3
Q123 0.942 0.338 0.623 !       1.16 eA-3
Q124 0.297 0.779 0.377 !       1.14 eA-3
C125 0.782 0.792 0.374 !       1.08 eA-3
Q126 0.654 0.816 0.168 !       1.06 eA-3
Q127 0.632 0.852 0.128 !       1.06 eA-3
Q128 0.965 0.337 0.565 !       1.06 eA-3
Q129 0.916 0.273 0.470 !       1.03 eA-3
Q130 0.204 0.293 0.419 !       1.01 eA-3
C131 0.704 0.740 0.483 !       0.95 eA-3
Q132 0.394 0.413 0.826 !       0.95 eA-3
C133 0.032 0.236 0.523 !       0.94 eA-3
Q134 0.612 0.929 0.106 !       0.93 eA-3
Q135 0.596 0.769 0.644 !       0.93 eA-3
C136 0.286 0.348 0.495 !       0.93 eA-3
C137 0.810 0.722 0.316 !       0.90 eA-3
Q138 0.888 0.322 0.546 !       0.89 eA-3
Q139 0.557 0.828 0.114 !       0.87 eA-3
Q140 0.981 0.195 0.710 !       0.87 eA-3
C141 0.765 0.746 0.424 !       0.86 eA-3
Q142 0.336 0.389 0.912 !       0.86 eA-3
Q143 0.222 0.366 0.548 !       0.86 eA-3
C144 0.769 0.854 0.415 !       0.85 eA-3
Q145 0.816 0.226 0.409 !       0.84 eA-3
Q146 0.926 0.281 0.636 !       0.84 eA-3
C147 1.001 0.228 0.705 !       0.84 eA-3
Q148 0.342 0.731 0.751 !       0.84 eA-3
C149 0.934 0.851 0.568 !       0.83 eA-3
Q150 0.935 0.300 0.685 !       0.83 eA-3
Q151 0.422 0.312 0.179 !       0.83 eA-3
Q152 0.473 0.819 0.739 !       0.82 eA-3
Q153 0.330 0.326 0.500 !       0.80 eA-3
Q154 0.644 0.241 0.532 !       0.80 eA-3
Q155 0.061 0.721 0.254 !       0.80 eA-3
Q156 0.195 0.236 0.831 !       0.79 eA-3
Q157 0.917 0.341 0.490 !       0.78 eA-3
Q158 0.560 0.235 0.450 !       0.78 eA-3
Q159 0.865 0.296 0.506 !       0.76 eA-3
Q160 0.664 0.779 0.912 !       0.75 eA-3
Q161 0.015 0.215 0.766 !       0.74 eA-3
Q162 0.218 0.697 0.438 !       0.73 eA-3
C163 0.206 0.224 0.616 !       0.73 eA-3
C164 0.840 0.834 0.585 !       0.73 eA-3
Q165 0.201 0.712 0.364 !       0.72 eA-3
Q166 0.566 0.832 0.566 !       0.72 eA-3
Q167 0.935 0.787 0.574 !       0.72 eA-3
Q168 0.129 0.366 0.455 !       0.72 eA-3
Q169 0.457 0.279 0.248 !       0.71 eA-3
Q170 0.335 0.352 0.738 !       0.71 eA-3
Q171 0.977 0.183 0.794 !       0.71 eA-3
Q172 0.276 0.322 0.038 !       0.71 eA-3
Q173 0.120 0.667 0.833 !       0.70 eA-3
Q174 0.904 0.247 0.567 !       0.70 eA-3
Q175 0.348 0.773 0.594 !       0.69 eA-3
Q176 0.704 0.268 0.271 !       0.69 eA-3
Q177 0.915 0.220 0.390 !       0.69 eA-3
Q178 0.655 0.304 0.542 !       0.68 eA-3
Q179 0.435 0.658 0.910 !       0.68 eA-3
Q180 0.949 0.920 0.673 !       0.68 eA-3
C181 0.020 0.380 0.377 !       0.68 eA-3
Q182 0.915 0.195 0.455 !       0.67 eA-3
Q183 0.825 0.302 0.557 !       0.67 eA-3
Q184 0.629 0.757 0.730 !       0.67 eA-3
Q185 0.729 0.554 0.734 !       0.66 eA-3
Q186 0.788 0.882 0.204 !       0.66 eA-3
Q187 0.749 0.320 0.521 !       0.66 eA-3
Q188 0.427 0.772 0.620 !       0.66 eA-3
Q189 0.594 0.227 0.093 !       0.66 eA-3
Q190 0.342 0.247 0.397 !       0.65 eA-3
Q191 0.421 0.734 0.825 !       0.65 eA-3
Q192 0.152 0.810 0.470 !       0.65 eA-3
Q193 0.326 0.381 0.114 !       0.64 eA-3
Q194 0.767 0.853 0.122 !       0.64 eA-3
Q195 0.045 0.387 0.641 !       0.64 eA-3
Q196 0.328 0.769 0.676 !       0.63 eA-3
Q197 0.614 0.819 0.266 !       0.63 eA-3
Q198 0.577 0.337 0.246 !       0.63 eA-3
Q199 0.516 0.345 0.248 !       0.63 eA-3
;
_audit_creation_date             2017-02-17
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.01.04 svn.r3372 for OlexSys, GUI svn.r5292)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H42 Ag2 Br2 N4, C45 H47 O10, 2(C H Cl3)'
_chemical_formula_sum            'C81 H93 Ag2 Br2 Cl12 N4 O10'
_chemical_formula_weight         2083.55
_chemical_absolute_configuration ad
_chemical_melting_point          ?
_chemical_oxdiff_formula         C80H95O10N4Ag2Br2Cl9
_chemical_oxdiff_usercomment     
'AGPELE #16816 MM-400 FOMBLIN ON MICROMOUNT FOR PL/NRC'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag 0.1306 4.2820 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   12.1948(5)
_cell_length_b                   28.7424(6)
_cell_length_c                   12.6578(4)
_cell_angle_alpha                90
_cell_angle_beta                 101.327(4)
_cell_angle_gamma                90
_cell_volume                     4350.2(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    10252
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      75.5530
_cell_measurement_theta_min      3.9750
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    8.549
_exptl_absorpt_correction_T_max  0.433
_exptl_absorpt_correction_T_min  0.212
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.591
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2110
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 5 0 0.0282
-1 -16 -3 0.0414
-1 -5 -5 0.0435
2 -1 -5 0.0375
4 -5 1 0.0258
-4 5 -1 0.0258
-2 1 5 0.0495
-1 -5 0 0.0542
1 5 5 0.0435

_exptl_crystal_size_max          0.089
_exptl_crystal_size_mid          0.082
_exptl_crystal_size_min          0.052
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
1.0048 4.9967 0.0022 0.0431 -0.2557 -0.1456
-1.0104 -15.9889 -3.0081 -0.0301 0.5538 0.7759
-0.9988 -4.9835 -5.0074 -0.3021 -0.0100 0.6436
2.0062 -0.9936 -5.0034 -0.0044 -0.3197 0.5384
3.9969 -5.0162 1.0037 0.6071 0.0699 0.0716
-3.9969 5.0162 -1.0037 -0.6071 -0.0699 -0.0716
-2.0062 0.9936 5.0034 0.0044 0.3197 -0.5384
-1.0048 -4.9967 -0.0022 -0.0431 0.2557 0.1456
0.9988 4.9835 5.0074 0.3021 0.0100 -0.6436

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0668
_diffrn_reflns_av_unetI/netI     0.0709
_diffrn_reflns_Laue_measured_fraction_full 0.961
_diffrn_reflns_Laue_measured_fraction_max 0.920
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            20543
_diffrn_reflns_point_group_measured_fraction_full 0.963
_diffrn_reflns_point_group_measured_fraction_max 0.923
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.696
_diffrn_reflns_theta_min         3.697
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120(2)
_diffrn_crystal_treatment        'flash frozen in gaseous N2'
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            'PILATUS3 R 200K Hybrid Pixel Array Detector'
_diffrn_measured_fraction_theta_full 0.961
_diffrn_measured_fraction_theta_max 0.920
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -15.00  83.00   1.00    4.00    --    0.00  38.00  60.00   98
  2  ω    -45.00  17.00   1.00    4.00    --    0.00 -38.00 -90.00   62
  3  ω    155.00 187.00   1.00   16.00    --  101.10  30.00  30.00   32
  4  ω     34.00  69.00   1.00   16.00    --  101.10 -30.00  30.00   35
  5  ω     12.00  75.00   1.00   16.00    --  101.10 -45.00-150.00   63
  6  ω     13.00  52.00   1.00   16.00    --  101.10 -30.00  90.00   39
  7  ω     14.00  68.00   1.00   16.00    --  101.10 -30.00   0.00   54
  8  ω     27.00  64.00   1.00   16.00    --  101.10 -30.00 -30.00   37
  9  ω     12.00  57.00   1.00   16.00    --  101.10 -30.00  60.00   45
 10  ω     13.00  70.00   1.00   16.00    --  101.10 -45.00-180.00   57
 11  ω     47.00  77.00   1.00   16.00    --  101.10 -45.00   0.00   30
 12  ω     89.00 162.00   1.00   16.00    --  101.10  61.00 -60.00   73
 13  ω    108.00 134.00   1.00   16.00    --  101.10  82.00   0.00   26
 14  ω    159.00 190.00   1.00   16.00    --  101.10  82.00   0.00   31
 15  ω     29.00  55.00   1.00   16.00    --  101.10 -45.00-120.00   26
 16  ω     12.00 129.00   1.00   16.00    --  101.10 -75.00-173.00  117
 17  ω     15.00  62.00   1.00   16.00    --  101.10 -30.00-120.00   47
 18  ω     84.00 111.00   1.00   16.00    --  101.10  30.00  30.00   27
;
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'XtalLAB PRO MM007, PILATUS3 R 200K'
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1195083000
_diffrn_orient_matrix_UB_12      -0.0154260000
_diffrn_orient_matrix_UB_13      0.0518541000
_diffrn_orient_matrix_UB_21      -0.0479583000
_diffrn_orient_matrix_UB_22      -0.0415611000
_diffrn_orient_matrix_UB_23      0.0529195000
_diffrn_orient_matrix_UB_31      0.0051111000
_diffrn_orient_matrix_UB_32      -0.0301188000
_diffrn_orient_matrix_UB_33      -0.0995724000
_diffrn_radiation_collimation    'VariMax VHF mirror optic'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_wavelength_determination fundamental
_diffrn_radiation_xray_symbol    K-L~2,3~
_diffrn_source                   'rotating anode'
_diffrn_source_current           30
_diffrn_source_power             1.2
_diffrn_source_target            Cu
_diffrn_source_type              'MicroMax 007 HF'
_diffrn_source_voltage           40
_reflns_Friedel_coverage         0.967
_reflns_Friedel_fraction_full    0.966
_reflns_Friedel_fraction_max     0.926
_reflns_number_gt                7820
_reflns_number_total             11419
_reflns_odcompleteness_completeness 96.23
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     67.13
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         2.781
_refine_diff_density_min         -1.749
_refine_diff_density_rms         0.153
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.197(17)
_refine_ls_extinction_coef       0.0016(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.139
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     944
_refine_ls_number_reflns         11419
_refine_ls_number_restraints     1500
_refine_ls_R_factor_all          0.1232
_refine_ls_R_factor_gt           0.0986
_refine_ls_restrained_S_all      1.083
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2766
_refine_ls_wR_factor_ref         0.3002
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.803(17) 0.197(17)
2. 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
3. Restrained distances
 Cl1C-C1C \\sim Cl2C-C1C \\sim Cl3C-C1C \\sim Cl4C-C2C \\sim Cl6C-C2C \\sim
Cl5C-C2C
 with sigma of 0.02
 C29B-C28B \\sim C29B-C24B \\sim C25B-C24B \\sim C26B-C25B \\sim C27B-C26B
\\sim C27B-C28B \\sim C1B-
 C2B \\sim C2B-C3B \\sim C4B-C3B \\sim C4B-C5B \\sim C6B-C5B \\sim C6B-C1B
 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08
5. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6.a Ternary CH refined with riding coordinates:
 C1C(H1C), C2C(H2C)
6.b Secondary CH2 refined with riding coordinates:
 C7A(H7AA,H7AB), C10B(H10B,H10C), C14A(H14A,H14B), C14B(H14C,H14D), C15B(H15A,
 H15B), C16B(H16A,H16B), C17B(H17B,H17C), C18B(H18A,H18B), C19B(H19A,H19B),
 C21A(H21A,H21B), C23B(H23A,H23B), C28A(H28A,H28B), C35A(H35A,H35B)
6.c Me refined with riding coordinates:
 C43A(H43A,H43B,H43C)
6.d Aromatic/amide H refined with riding coordinates:
 C3A(H3A), C3B(H3B), C5B(H5B), C6A(H6A), C10A(H10A), C12B(H12B), C13A(H13A),
 C13B(H13B), C17A(H17A), C20A(H20A), C21B(H21C), C22B(H22B), C24A(H24A),
 C26B(H26B), C27A(H27A), C28B(H28C), C31A(H31A), C34A(H34A)
6.e Idealised Me refined as rotating group:
 C7B(H7BA,H7BB,H7BC), C8B(H8BA,H8BB,H8BC), C9B(H9BA,H9BB,H9BC), C30B(H30A,H30B,
 H30C), C31B(H31B,H31C,H31D), C32B(H32A,H32B,H32C), C36A(H36A,H36B,H36C),
 C37A(H37A,H37B,H37C), C38A(H38A,H38B,H38C), C40A(H40A,H40B,H40C), C41A(H41A,
 H41B,H41C), C42A(H42A,H42B,H42C), C44A(H44A,H44B,H44C), C45A(H45A,H45B,H45C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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
Ag1B Ag 0.52271(15) 0.33708(5) 0.35142(13) 0.0836(5) Uani 1 1 d . U . . .
Ag2B Ag 0.37698(15) 0.72867(4) 0.64620(10) 0.0768(5) Uani 1 1 d . U . . .
Br1B Br 0.3738(2) 0.27697(8) 0.3453(2) 0.1003(8) Uani 1 1 d . U . . .
Br2B Br 0.25343(16) 0.77181(5) 0.48485(12) 0.0596(5) Uani 1 1 d . U . . .
O1A O 0.8641(11) 0.6360(5) 0.6438(10) 0.069(3) Uani 1 1 d . U . . .
O2A O 0.8485(8) 0.5515(4) 0.2498(9) 0.055(2) Uani 1 1 d . U . . .
O3A O 0.5752(12) 0.6826(5) 0.3394(11) 0.074(3) Uani 1 1 d . U . . .
O4A O 0.4226(12) 0.5248(6) 0.1085(14) 0.090(4) Uani 1 1 d . U . . .
O5A O 0.2119(11) 0.6103(4) 0.3838(12) 0.075(3) Uani 1 1 d . U . . .
O6A O 0.2404(13) 0.4183(4) 0.3614(13) 0.081(4) Uani 1 1 d . U . . .
O7A O 0.2591(11) 0.5195(5) 0.7216(12) 0.077(3) Uani 1 1 d . U . . .
O8A O 0.5712(13) 0.3814(5) 0.7009(14) 0.090(4) Uani 1 1 d . U . . .
O9A O 0.7077(14) 0.5421(5) 0.9044(11) 0.084(4) Uani 1 1 d . U . . .
O10A O 0.8959(13) 0.4591(5) 0.5878(11) 0.077(3) Uani 1 1 d . U . . .
N1B N 0.7167(16) 0.3812(5) 0.2738(13) 0.074(4) Uani 1 1 d . U . . .
N2B N 0.6350(13) 0.4364(5) 0.3388(12) 0.062(3) Uani 1 1 d . U . . .
N3B N 0.5026(13) 0.6491(5) 0.7904(12) 0.067(3) Uani 1 1 d . U . . .
N4B N 0.3943(14) 0.6855(5) 0.8742(11) 0.067(3) Uani 1 1 d . U . . .
C1A C 0.9132(13) 0.5734(6) 0.5426(13) 0.053(3) Uani 1 1 d . U . . .
C1B C 0.7933(17) 0.3319(7) 0.1408(16) 0.089(4) Uani 1 1 d D U . . .
C2A C 0.8598(14) 0.6171(6) 0.5409(13) 0.056(3) Uani 1 1 d . U . . .
C2B C 0.726(2) 0.3414(8) 0.0414(14) 0.094(5) Uani 1 1 d D U . . .
C3A C 0.8067(15) 0.6358(6) 0.4518(14) 0.062(4) Uani 1 1 d . U . . .
H3A H 0.7717 0.6652 0.4545 0.075 Uiso 1 1 calc R . . . .
C3B C 0.772(2) 0.3379(8) -0.0500(19) 0.101(5) Uani 1 1 d D U . . .
H3B H 0.7274 0.3455 -0.1180 0.121 Uiso 1 1 calc R . . . .
C4A C 0.7996(14) 0.6135(6) 0.3509(13) 0.055(3) Uani 1 1 d . U . . .
C4B C 0.882(2) 0.3235(8) -0.0449(19) 0.103(5) Uani 1 1 d D U . . .
C5A C 0.8563(13) 0.5721(6) 0.3489(13) 0.055(3) Uani 1 1 d . U . . .
C5B C 0.946(2) 0.3139(8) 0.0536(17) 0.105(6) Uani 1 1 d D U . . .
H5B H 1.0221 0.3047 0.0581 0.126 Uiso 1 1 calc R . . . .
C6A C 0.9099(12) 0.5521(5) 0.4436(12) 0.050(3) Uani 1 1 d . U . . .
H6A H 0.9457 0.5229 0.4412 0.060 Uiso 1 1 calc R . . . .
C6B C 0.903(2) 0.3173(9) 0.1480(19) 0.102(5) Uani 1 1 d D U . . .
C7A C 0.7279(15) 0.6348(7) 0.2472(15) 0.065(3) Uani 1 1 d . U . . .
H7AA H 0.7309 0.6692 0.2516 0.078 Uiso 1 1 calc R . . . .
H7AB H 0.7581 0.6251 0.1836 0.078 Uiso 1 1 calc R . . . .
C7B C 0.599(3) 0.3585(9) 0.026(3) 0.117(7) Uani 1 1 d . U . . .
H7BA H 0.5811 0.3782 -0.0379 0.176 Uiso 1 1 calc GR . . . .
H7BB H 0.5897 0.3765 0.0898 0.176 Uiso 1 1 calc GR . . . .
H7BC H 0.5495 0.3315 0.0181 0.176 Uiso 1 1 calc GR . . . .
C8A C 0.6121(13) 0.6191(5) 0.2357(13) 0.053(3) Uani 1 1 d . U . . .
C8B C 0.932(3) 0.3182(9) -0.146(2) 0.120(8) Uani 1 1 d . U . . .
H8BA H 0.8993 0.2908 -0.1865 0.180 Uiso 1 1 calc GR . . . .
H8BB H 1.0129 0.3143 -0.1248 0.180 Uiso 1 1 calc GR . . . .
H8BC H 0.9150 0.3460 -0.1908 0.180 Uiso 1 1 calc GR . . . .
C9A C 0.5313(14) 0.6431(6) 0.2804(13) 0.057(3) Uani 1 1 d . U . . .
C9B C 0.987(3) 0.3075(9) 0.254(2) 0.113(7) Uani 1 1 d . U . . .
H9BA H 1.0048 0.3366 0.2942 0.170 Uiso 1 1 calc GR . . . .
H9BB H 1.0553 0.2939 0.2382 0.170 Uiso 1 1 calc GR . . . .
H9BC H 0.9531 0.2856 0.2983 0.170 Uiso 1 1 calc GR . . . .
C10A C 0.4264(15) 0.6292(6) 0.2664(14) 0.061(3) Uani 1 1 d . U . . .
H10A H 0.3758 0.6477 0.2967 0.073 Uiso 1 1 calc R . . . .
C10B C 0.748(2) 0.3341(7) 0.244(2) 0.090(5) Uani 1 1 d . U . . .
H10B H 0.6810 0.3138 0.2354 0.108 Uiso 1 1 calc R . . . .
H10C H 0.8047 0.3213 0.3032 0.108 Uiso 1 1 calc R . . . .
C11A C 0.3857(14) 0.5900(6) 0.2113(13) 0.056(3) Uani 1 1 d . U . . .
C11B C 0.6365(17) 0.3907(5) 0.3239(14) 0.064(4) Uani 1 1 d . U . . .
C12A C 0.4637(15) 0.5634(6) 0.1657(14) 0.061(3) Uani 1 1 d . U . . .
C12B C 0.777(2) 0.4201(6) 0.2582(18) 0.078(5) Uani 1 1 d . U . . .
H12B H 0.8417 0.4217 0.2266 0.094 Uiso 1 1 calc R . . . .
C13A C 0.5711(15) 0.5789(6) 0.1777(13) 0.060(3) Uani 1 1 d . U . . .
H13A H 0.6215 0.5614 0.1448 0.072 Uiso 1 1 calc R . . . .
C13B C 0.7224(18) 0.4566(6) 0.2995(16) 0.072(4) Uani 1 1 d . U . . .
H13B H 0.7412 0.4887 0.3004 0.087 Uiso 1 1 calc R . . . .
C14A C 0.2636(15) 0.5751(7) 0.1930(17) 0.071(4) Uani 1 1 d . U . . .
H14A H 0.2434 0.5582 0.1238 0.086 Uiso 1 1 calc R . . . .
H14B H 0.2150 0.6029 0.1894 0.086 Uiso 1 1 calc R . . . .
C14B C 0.5570(18) 0.4616(7) 0.3894(17) 0.072(4) Uani 1 1 d . U . . .
H14C H 0.5335 0.4413 0.4440 0.087 Uiso 1 1 calc R . . . .
H14D H 0.4897 0.4689 0.3343 0.087 Uiso 1 1 calc R . . . .
C15A C 0.2452(13) 0.5426(6) 0.2888(16) 0.061(3) Uani 1 1 d . U . . .
C15B C 0.6039(15) 0.5068(5) 0.4436(12) 0.054(3) Uani 1 1 d . U . . .
H15A H 0.6759 0.5003 0.4929 0.065 Uiso 1 1 calc R . . . .
H15B H 0.6185 0.5289 0.3880 0.065 Uiso 1 1 calc R . . . .
C16A C 0.2215(13) 0.5626(6) 0.3858(16) 0.061(3) Uani 1 1 d . U . . .
C16B C 0.5243(15) 0.5289(6) 0.5066(15) 0.061(4) Uani 1 1 d . U . . .
H16A H 0.5066 0.5063 0.5598 0.073 Uiso 1 1 calc R . . . .
H16B H 0.4537 0.5370 0.4568 0.073 Uiso 1 1 calc R . . . .
C17A C 0.2040(13) 0.5342(5) 0.4621(16) 0.059(3) Uani 1 1 d . U . . .
H17A H 0.1845 0.5477 0.5244 0.071 Uiso 1 1 calc R . . . .
C17B C 0.5743(15) 0.5723(6) 0.5646(14) 0.059(4) Uani 1 1 d . U . . .
H17B H 0.6498 0.5648 0.6062 0.071 Uiso 1 1 calc R . . . .
H17C H 0.5830 0.5961 0.5104 0.071 Uiso 1 1 calc R . . . .
C18A C 0.2118(14) 0.4867(6) 0.4592(16) 0.062(3) Uani 1 1 d . U . . .
C18B C 0.5056(17) 0.5924(6) 0.6399(15) 0.066(4) Uani 1 1 d . U . . .
H18A H 0.4928 0.5682 0.6917 0.079 Uiso 1 1 calc R . . . .
H18B H 0.4319 0.6021 0.5981 0.079 Uiso 1 1 calc R . . . .
C19A C 0.2367(18) 0.4676(6) 0.3648(17) 0.071(4) Uani 1 1 d . U . . .
C19B C 0.5643(19) 0.6351(7) 0.7031(17) 0.075(4) Uani 1 1 d . U . . .
H19A H 0.6426 0.6270 0.7356 0.090 Uiso 1 1 calc R . . . .
H19B H 0.5655 0.6614 0.6530 0.090 Uiso 1 1 calc R . . . .
C20A C 0.2526(15) 0.4953(6) 0.2796(17) 0.067(4) Uani 1 1 d . U . . .
H20A H 0.2685 0.4818 0.2159 0.080 Uiso 1 1 calc R . . . .
C20B C 0.4291(17) 0.6850(6) 0.7754(14) 0.063(3) Uani 1 1 d . U . . .
C21A C 0.1996(18) 0.4545(6) 0.5518(19) 0.076(4) Uani 1 1 d . U . . .
H21A H 0.1798 0.4229 0.5236 0.091 Uiso 1 1 calc R . . . .
H21B H 0.1384 0.4659 0.5862 0.091 Uiso 1 1 calc R . . . .
C21B C 0.510(2) 0.6278(7) 0.8904(16) 0.077(5) Uani 1 1 d . U . . .
H21C H 0.5561 0.6020 0.9166 0.092 Uiso 1 1 calc R . . . .
C22A C 0.3103(17) 0.4526(6) 0.6367(18) 0.071(3) Uani 1 1 d . U . . .
C22B C 0.4410(16) 0.6499(6) 0.9427(15) 0.065(4) Uani 1 1 d . U . . .
H22B H 0.4267 0.6429 1.0121 0.078 Uiso 1 1 calc R . . . .
C23A C 0.3347(15) 0.4867(6) 0.7139(16) 0.067(3) Uani 1 1 d . U . . .
C23B C 0.3159(18) 0.7216(6) 0.9064(14) 0.068(4) Uani 1 1 d . U . . .
H23A H 0.3617 0.7462 0.9487 0.082 Uiso 1 1 calc R . . . .
H23B H 0.2736 0.7363 0.8400 0.082 Uiso 1 1 calc R . . . .
C24A C 0.4476(16) 0.4876(7) 0.7858(17) 0.071(4) Uani 1 1 d . U . . .
H24A H 0.4680 0.5119 0.8368 0.085 Uiso 1 1 calc R . . . .
C24B C 0.2371(17) 0.7047(6) 0.9681(14) 0.075(4) Uani 1 1 d D U . . .
C25A C 0.5214(16) 0.4523(6) 0.7761(17) 0.069(3) Uani 1 1 d . U . . .
C25B C 0.2538(18) 0.7125(7) 1.0789(14) 0.082(4) Uani 1 1 d D U . . .
C26A C 0.4913(17) 0.4178(7) 0.6982(19) 0.076(4) Uani 1 1 d . U . . .
C26B C 0.1784(18) 0.6978(8) 1.141(2) 0.096(5) Uani 1 1 d D U . . .
H26B H 0.1884 0.7047 1.2157 0.115 Uiso 1 1 calc R . . . .
C27A C 0.3878(18) 0.4191(7) 0.628(2) 0.080(4) Uani 1 1 d . U . . .
H27A H 0.3706 0.3962 0.5731 0.096 Uiso 1 1 calc R . . . .
C27B C 0.087(2) 0.6723(10) 1.087(2) 0.116(6) Uani 1 1 d D U . . .
C28A C 0.6361(17) 0.4550(8) 0.8516(17) 0.079(4) Uani 1 1 d . U . . .
H28A H 0.6295 0.4722 0.9178 0.094 Uiso 1 1 calc R . . . .
H28B H 0.6633 0.4232 0.8726 0.094 Uiso 1 1 calc R . . . .
C28B C 0.066(2) 0.6635(9) 0.978(2) 0.107(6) Uani 1 1 d D U . . .
H28C H 0.0008 0.6473 0.9443 0.129 Uiso 1 1 calc R . . . .
C29A C 0.7195(17) 0.4797(7) 0.7951(15) 0.069(4) Uani 1 1 d . U . . .
C29B C 0.1434(17) 0.6790(7) 0.919(2) 0.096(5) Uani 1 1 d D U . . .
C30A C 0.7550(18) 0.5227(7) 0.8263(16) 0.074(4) Uani 1 1 d . U . . .
C30B C 0.3574(19) 0.7370(8) 1.1347(18) 0.088(5) Uani 1 1 d . U . . .
H30A H 0.4234 0.7197 1.1235 0.133 Uiso 1 1 calc GR . . . .
H30B H 0.3575 0.7389 1.2121 0.133 Uiso 1 1 calc GR . . . .
H30C H 0.3591 0.7685 1.1053 0.133 Uiso 1 1 calc GR . . . .
C31A C 0.8389(17) 0.5460(7) 0.7781(16) 0.072(4) Uani 1 1 d . U . . .
H31A H 0.8641 0.5765 0.7999 0.086 Uiso 1 1 calc R . . . .
C31B C -0.011(3) 0.6506(17) 1.131(4) 0.159(12) Uani 1 1 d . U . . .
H31B H -0.0725 0.6732 1.1240 0.239 Uiso 1 1 calc GR . . . .
H31C H 0.0139 0.6422 1.2064 0.239 Uiso 1 1 calc GR . . . .
H31D H -0.0379 0.6227 1.0888 0.239 Uiso 1 1 calc GR . . . .
C32A C 0.8812(15) 0.5222(6) 0.6982(14) 0.060(3) Uani 1 1 d . U . . .
C32B C 0.125(3) 0.6685(12) 0.792(3) 0.123(8) Uani 1 1 d . U . . .
H32A H 0.1060 0.6975 0.7515 0.184 Uiso 1 1 calc GR . . . .
H32B H 0.0644 0.6460 0.7715 0.184 Uiso 1 1 calc GR . . . .
H32C H 0.1943 0.6557 0.7748 0.184 Uiso 1 1 calc GR . . . .
C33A C 0.8501(15) 0.4794(6) 0.6689(13) 0.061(3) Uani 1 1 d . U . . .
C34A C 0.7694(17) 0.4571(7) 0.7166(15) 0.071(4) Uani 1 1 d . U . . .
H34A H 0.7477 0.4262 0.6959 0.085 Uiso 1 1 calc R . . . .
C35A C 0.9675(14) 0.5488(7) 0.6455(14) 0.062(3) Uani 1 1 d . U . . .
H35A H 1.0068 0.5720 0.6972 0.074 Uiso 1 1 calc R . . . .
H35B H 1.0240 0.5266 0.6293 0.074 Uiso 1 1 calc R . . . .
C36A C 0.831(2) 0.6824(8) 0.6446(18) 0.089(6) Uani 1 1 d . U . . .
H36A H 0.8617 0.6998 0.5903 0.134 Uiso 1 1 calc GR . . . .
H36B H 0.8593 0.6958 0.7159 0.134 Uiso 1 1 calc GR . . . .
H36C H 0.7493 0.6843 0.6280 0.134 Uiso 1 1 calc GR . . . .
C37A C 0.9416(15) 0.5238(8) 0.2338(17) 0.074(5) Uani 1 1 d . U . . .
H37A H 0.9321 0.5153 0.1576 0.111 Uiso 1 1 calc GR . . . .
H37B H 0.9456 0.4955 0.2776 0.111 Uiso 1 1 calc GR . . . .
H37C H 1.0109 0.5417 0.2553 0.111 Uiso 1 1 calc GR . . . .
C38A C 0.506(2) 0.7030(7) 0.4080(15) 0.083(5) Uani 1 1 d . U . . .
H38A H 0.4448 0.7204 0.3638 0.124 Uiso 1 1 calc GR . . . .
H38B H 0.5516 0.7241 0.4598 0.124 Uiso 1 1 calc GR . . . .
H38C H 0.4755 0.6783 0.4470 0.124 Uiso 1 1 calc GR . . . .
C39A C 0.497(2) 0.4936(9) 0.078(2) 0.093(7) Uani 1 1 d . U . . .
C40A C 0.176(2) 0.6306(7) 0.476(2) 0.086(6) Uani 1 1 d . U . . .
H40A H 0.0973 0.6224 0.4738 0.130 Uiso 1 1 calc GR . . . .
H40B H 0.1830 0.6645 0.4734 0.130 Uiso 1 1 calc GR . . . .
H40C H 0.2221 0.6187 0.5423 0.130 Uiso 1 1 calc GR . . . .
C41A C 0.244(3) 0.3980(8) 0.261(2) 0.112(8) Uani 1 1 d . U . . .
H41A H 0.1953 0.4154 0.2040 0.168 Uiso 1 1 calc GR . . . .
H41B H 0.2187 0.3657 0.2610 0.168 Uiso 1 1 calc GR . . . .
H41C H 0.3211 0.3988 0.2493 0.168 Uiso 1 1 calc GR . . . .
C42A C 0.276(2) 0.5509(9) 0.807(2) 0.094(7) Uani 1 1 d . U . . .
H42A H 0.2156 0.5739 0.7955 0.141 Uiso 1 1 calc GR . . . .
H42B H 0.3479 0.5667 0.8104 0.141 Uiso 1 1 calc GR . . . .
H42C H 0.2765 0.5341 0.8743 0.141 Uiso 1 1 calc GR . . . .
C43A C 0.529(2) 0.3391(9) 0.648(2) 0.106(7) Uani 1 1 d . U . . .
H43A H 0.5899 0.3163 0.6540 0.159 Uiso 1 1 calc R . . . .
H43B H 0.4696 0.3266 0.6816 0.159 Uiso 1 1 calc R . . . .
H43C H 0.4991 0.3454 0.5716 0.159 Uiso 1 1 calc R . . . .
C44A C 0.790(3) 0.5811(12) 0.972(2) 0.123(9) Uani 1 1 d . U . . .
H44A H 0.7754 0.6115 0.9373 0.185 Uiso 1 1 calc GR . . . .
H44B H 0.8685 0.5724 0.9739 0.185 Uiso 1 1 calc GR . . . .
H44C H 0.7771 0.5828 1.0459 0.185 Uiso 1 1 calc GR . . . .
C45A C 0.867(2) 0.4119(8) 0.561(2) 0.092(6) Uani 1 1 d . U . . .
H45A H 0.9078 0.4012 0.5058 0.138 Uiso 1 1 calc GR . . . .
H45B H 0.7864 0.4096 0.5324 0.138 Uiso 1 1 calc GR . . . .
H45C H 0.8870 0.3924 0.6251 0.138 Uiso 1 1 calc GR . . . .
Cl1C Cl 0.6175(9) 0.7460(5) 1.0421(11) 0.176(4) Uani 1 1 d D U . . .
Cl2C Cl 0.7303(10) 0.8235(3) 0.9761(10) 0.155(3) Uani 1 1 d D U . . .
Cl3C Cl 0.8118(10) 0.7301(4) 0.9514(10) 0.160(3) Uani 1 1 d D U . . .
C1C C 0.691(2) 0.7655(6) 0.944(3) 0.159(8) Uani 1 1 d D U . . .
H1C H 0.6424 0.7636 0.8703 0.191 Uiso 1 1 calc R . . . .
Cl4C Cl 1.0790(7) 0.5178(3) 0.9831(7) 0.121(2) Uani 1 1 d D U . . .
Cl5C Cl 0.9763(11) 0.4303(4) 1.0083(10) 0.164(4) Uani 1 1 d D U . . .
Cl6C Cl 1.1300(14) 0.4384(4) 0.8656(15) 0.223(8) Uani 1 1 d D U . . .
C2C C 1.025(3) 0.4666(6) 0.918(2) 0.132(8) Uani 1 1 d D U . . .
H2C H 0.9620 0.4746 0.8581 0.158 Uiso 1 1 calc R . . . .


_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
Ag1B Ag2B 3.345(2) 2_646 ?
Ag1B Br1B 2.497(3) . ?
Ag1B C11B 2.147(17) . ?
Ag2B Ag1B 3.345(2) 2_656 ?
Ag2B Br2B 2.602(2) . ?
Ag2B C20B 2.061(17) . ?
O1A C2A 1.403(19) . ?
O1A C36A 1.39(2) . ?
O2A C5A 1.37(2) . ?
O2A C37A 1.43(2) . ?
O3A C9A 1.41(2) . ?
O3A C38A 1.45(2) . ?
O4A C12A 1.37(2) . ?
O4A C39A 1.38(3) . ?
O5A C16A 1.37(2) . ?
O5A C40A 1.45(3) . ?
O6A C19A 1.42(2) . ?
O6A C41A 1.40(3) . ?
O7A C23A 1.34(2) . ?
O7A C42A 1.39(3) . ?
O8A C26A 1.42(2) . ?
O8A C43A 1.43(3) . ?
O9A C30A 1.36(2) . ?
O9A C44A 1.63(4) . ?
O10A C33A 1.39(2) . ?
O10A C45A 1.43(3) . ?
N1B C10B 1.48(2) . ?
N1B C11B 1.29(2) . ?
N1B C12B 1.38(2) . ?
N2B C11B 1.33(2) . ?
N2B C13B 1.39(2) . ?
N2B C14B 1.44(2) . ?
N3B C19B 1.51(2) . ?
N3B C20B 1.36(2) . ?
N3B C21B 1.39(2) . ?
N4B C20B 1.40(2) . ?
N4B C22B 1.39(2) . ?
N4B C23B 1.52(2) . ?
C1A C2A 1.41(2) . ?
C1A C6A 1.39(2) . ?
C1A C35A 1.51(2) . ?
C1B C2B 1.388(17) . ?
C1B C6B 1.390(17) . ?
C1B C10B 1.51(3) . ?
C2A C3A 1.30(3) . ?
C2B C3B 1.386(17) . ?
C2B C7B 1.59(4) . ?
C3A H3A 0.9500 . ?
C3A C4A 1.42(2) . ?
C3B H3B 0.9500 . ?
C3B C4B 1.388(17) . ?
C4A C5A 1.38(2) . ?
C4A C7A 1.55(3) . ?
C4B C5B 1.367(17) . ?
C4B C8B 1.53(3) . ?
C5A C6A 1.37(2) . ?
C5B H5B 0.9500 . ?
C5B C6B 1.402(17) . ?
C6A H6A 0.9500 . ?
C6B C9B 1.55(4) . ?
C7A H7AA 0.9900 . ?
C7A H7AB 0.9900 . ?
C7A C8A 1.46(2) . ?
C7B H7BA 0.9800 . ?
C7B H7BB 0.9800 . ?
C7B H7BC 0.9800 . ?
C8A C9A 1.41(2) . ?
C8A C13A 1.41(2) . ?
C8B H8BA 0.9800 . ?
C8B H8BB 0.9800 . ?
C8B H8BC 0.9800 . ?
C9A C10A 1.32(2) . ?
C9B H9BA 0.9800 . ?
C9B H9BB 0.9800 . ?
C9B H9BC 0.9800 . ?
C10A H10A 0.9500 . ?
C10A C11A 1.37(2) . ?
C10B H10B 0.9900 . ?
C10B H10C 0.9900 . ?
C11A C12A 1.43(2) . ?
C11A C14A 1.52(3) . ?
C12A C13A 1.36(2) . ?
C12B H12B 0.9500 . ?
C12B C13B 1.40(3) . ?
C13A H13A 0.9500 . ?
C13B H13B 0.9500 . ?
C14A H14A 0.9900 . ?
C14A H14B 0.9900 . ?
C14A C15A 1.58(3) . ?
C14B H14C 0.9900 . ?
C14B H14D 0.9900 . ?
C14B C15B 1.53(2) . ?
C15A C16A 1.44(3) . ?
C15A C20A 1.37(2) . ?
C15B H15A 0.9900 . ?
C15B H15B 0.9900 . ?
C15B C16B 1.51(2) . ?
C16A C17A 1.31(3) . ?
C16B H16A 0.9900 . ?
C16B H16B 0.9900 . ?
C16B C17B 1.51(2) . ?
C17A H17A 0.9500 . ?
C17A C18A 1.37(2) . ?
C17B H17B 0.9900 . ?
C17B H17C 0.9900 . ?
C17B C18B 1.50(2) . ?
C18A C19A 1.40(3) . ?
C18A C21A 1.52(3) . ?
C18B H18A 0.9900 . ?
C18B H18B 0.9900 . ?
C18B C19B 1.56(2) . ?
C19A C20A 1.38(3) . ?
C19B H19A 0.9900 . ?
C19B H19B 0.9900 . ?
C20A H20A 0.9500 . ?
C21A H21A 0.9900 . ?
C21A H21B 0.9900 . ?
C21A C22A 1.55(3) . ?
C21B H21C 0.9500 . ?
C21B C22B 1.33(3) . ?
C22A C23A 1.37(3) . ?
C22A C27A 1.37(3) . ?
C22B H22B 0.9500 . ?
C23A C24A 1.49(3) . ?
C23B H23A 0.9900 . ?
C23B H23B 0.9900 . ?
C23B C24B 1.44(3) . ?
C24A H24A 0.9500 . ?
C24A C25A 1.38(3) . ?
C24B C25B 1.395(16) . ?
C24B C29B 1.401(16) . ?
C25A C26A 1.40(3) . ?
C25A C28A 1.53(3) . ?
C25B C26B 1.388(16) . ?
C25B C30B 1.50(3) . ?
C26A C27A 1.39(3) . ?
C26B H26B 0.9500 . ?
C26B C27B 1.399(17) . ?
C27A H27A 0.9500 . ?
C27B C28B 1.375(17) . ?
C27B C31B 1.54(4) . ?
C28A H28A 0.9900 . ?
C28A H28B 0.9900 . ?
C28A C29A 1.53(3) . ?
C28B H28C 0.9500 . ?
C28B C29B 1.388(17) . ?
C29A C30A 1.34(3) . ?
C29A C34A 1.42(3) . ?
C29B C32B 1.61(4) . ?
C30A C31A 1.45(3) . ?
C30B H30A 0.9800 . ?
C30B H30B 0.9800 . ?
C30B H30C 0.9800 . ?
C31A H31A 0.9500 . ?
C31A C32A 1.40(3) . ?
C31B H31B 0.9800 . ?
C31B H31C 0.9800 . ?
C31B H31D 0.9800 . ?
C32A C33A 1.32(3) . ?
C32A C35A 1.55(2) . ?
C32B H32A 0.9800 . ?
C32B H32B 0.9800 . ?
C32B H32C 0.9800 . ?
C33A C34A 1.41(3) . ?
C34A H34A 0.9500 . ?
C35A H35A 0.9900 . ?
C35A H35B 0.9900 . ?
C36A H36A 0.9800 . ?
C36A H36B 0.9800 . ?
C36A H36C 0.9800 . ?
C37A H37A 0.9800 . ?
C37A H37B 0.9800 . ?
C37A H37C 0.9800 . ?
C38A H38A 0.9800 . ?
C38A H38B 0.9800 . ?
C38A H38C 0.9800 . ?
C40A H40A 0.9800 . ?
C40A H40B 0.9800 . ?
C40A H40C 0.9800 . ?
C41A H41A 0.9800 . ?
C41A H41B 0.9800 . ?
C41A H41C 0.9800 . ?
C42A H42A 0.9800 . ?
C42A H42B 0.9800 . ?
C42A H42C 0.9800 . ?
C43A H43A 0.9800 . ?
C43A H43B 0.9800 . ?
C43A H43C 0.9800 . ?
C44A H44A 0.9800 . ?
C44A H44B 0.9800 . ?
C44A H44C 0.9800 . ?
C45A H45A 0.9800 . ?
C45A H45B 0.9800 . ?
C45A H45C 0.9800 . ?
Cl1C C1C 1.76(2) . ?
Cl2C C1C 1.76(2) . ?
Cl3C C1C 1.779(19) . ?
C1C H1C 1.0000 . ?
Cl4C C2C 1.749(17) . ?
Cl5C C2C 1.734(18) . ?
Cl6C C2C 1.752(19) . ?
C2C H2C 1.0000 . ?

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
Br1B Ag1B Ag2B 67.55(8) . 2_646 ?
C11B Ag1B Ag2B 115.0(5) . 2_646 ?
C11B Ag1B Br1B 168.8(5) . . ?
Br2B Ag2B Ag1B 73.59(5) . 2_656 ?
C20B Ag2B Ag1B 120.4(5) . 2_656 ?
C20B Ag2B Br2B 162.5(6) . . ?
C36A O1A C2A 114.8(16) . . ?
C5A O2A C37A 117.0(13) . . ?
C9A O3A C38A 116.2(15) . . ?
C12A O4A C39A 118.9(15) . . ?
C16A O5A C40A 115.2(16) . . ?
C41A O6A C19A 116.8(18) . . ?
C23A O7A C42A 121.0(17) . . ?
C26A O8A C43A 115.6(18) . . ?
C30A O9A C44A 110.9(19) . . ?
C33A O10A C45A 117.5(16) . . ?
C11B N1B C10B 125.3(15) . . ?
C11B N1B C12B 112.2(15) . . ?
C12B N1B C10B 122.4(17) . . ?
C11B N2B C13B 109.3(15) . . ?
C11B N2B C14B 126.0(15) . . ?
C13B N2B C14B 124.7(14) . . ?
C20B N3B C19B 120.9(16) . . ?
C20B N3B C21B 112.6(16) . . ?
C21B N3B C19B 126.5(16) . . ?
C20B N4B C23B 124.5(13) . . ?
C22B N4B C20B 113.0(14) . . ?
C22B N4B C23B 122.5(13) . . ?
C2A C1A C35A 123.3(15) . . ?
C6A C1A C2A 116.5(15) . . ?
C6A C1A C35A 120.1(15) . . ?
C2B C1B C6B 121(2) . . ?
C2B C1B C10B 121.2(19) . . ?
C6B C1B C10B 117.9(19) . . ?
O1A C2A C1A 113.4(15) . . ?
C3A C2A O1A 124.5(16) . . ?
C3A C2A C1A 122.0(15) . . ?
C1B C2B C7B 123.8(19) . . ?
C3B C2B C1B 118(2) . . ?
C3B C2B C7B 118(2) . . ?
C2A C3A H3A 119.2 . . ?
C2A C3A C4A 121.7(17) . . ?
C4A C3A H3A 119.2 . . ?
C2B C3B H3B 119.1 . . ?
C2B C3B C4B 122(2) . . ?
C4B C3B H3B 119.1 . . ?
C3A C4A C7A 120.5(15) . . ?
C5A C4A C3A 117.8(16) . . ?
C5A C4A C7A 121.7(15) . . ?
C3B C4B C8B 122(2) . . ?
C5B C4B C3B 119(2) . . ?
C5B C4B C8B 119(2) . . ?
O2A C5A C4A 116.4(15) . . ?
O2A C5A C6A 123.5(15) . . ?
C6A C5A C4A 120.0(15) . . ?
C4B C5B H5B 119.5 . . ?
C4B C5B C6B 121(2) . . ?
C6B C5B H5B 119.5 . . ?
C1A C6A H6A 119.1 . . ?
C5A C6A C1A 121.9(15) . . ?
C5A C6A H6A 119.1 . . ?
C1B C6B C5B 119(2) . . ?
C1B C6B C9B 125.0(19) . . ?
C5B C6B C9B 116(2) . . ?
C4A C7A H7AA 109.8 . . ?
C4A C7A H7AB 109.8 . . ?
H7AA C7A H7AB 108.2 . . ?
C8A C7A C4A 109.6(14) . . ?
C8A C7A H7AA 109.8 . . ?
C8A C7A H7AB 109.8 . . ?
C2B C7B H7BA 109.5 . . ?
C2B C7B H7BB 109.5 . . ?
C2B C7B H7BC 109.5 . . ?
H7BA C7B H7BB 109.5 . . ?
H7BA C7B H7BC 109.5 . . ?
H7BB C7B H7BC 109.5 . . ?
C9A C8A C7A 123.1(16) . . ?
C13A C8A C7A 122.9(15) . . ?
C13A C8A C9A 114.0(15) . . ?
C4B C8B H8BA 109.5 . . ?
C4B C8B H8BB 109.5 . . ?
C4B C8B H8BC 109.5 . . ?
H8BA C8B H8BB 109.5 . . ?
H8BA C8B H8BC 109.5 . . ?
H8BB C8B H8BC 109.5 . . ?
O3A C9A C8A 112.7(14) . . ?
C10A C9A O3A 125.0(15) . . ?
C10A C9A C8A 122.3(16) . . ?
C6B C9B H9BA 109.5 . . ?
C6B C9B H9BB 109.5 . . ?
C6B C9B H9BC 109.5 . . ?
H9BA C9B H9BB 109.5 . . ?
H9BA C9B H9BC 109.5 . . ?
H9BB C9B H9BC 109.5 . . ?
C9A C10A H10A 117.8 . . ?
C9A C10A C11A 124.4(17) . . ?
C11A C10A H10A 117.8 . . ?
N1B C10B C1B 114.6(17) . . ?
N1B C10B H10B 108.6 . . ?
N1B C10B H10C 108.6 . . ?
C1B C10B H10B 108.6 . . ?
C1B C10B H10C 108.6 . . ?
H10B C10B H10C 107.6 . . ?
C10A C11A C12A 116.4(16) . . ?
C10A C11A C14A 123.8(16) . . ?
C12A C11A C14A 119.8(16) . . ?
N1B C11B Ag1B 120.1(12) . . ?
N1B C11B N2B 108.1(15) . . ?
N2B C11B Ag1B 131.3(14) . . ?
O4A C12A C11A 116.5(15) . . ?
C13A C12A O4A 124.7(16) . . ?
C13A C12A C11A 118.8(16) . . ?
N1B C12B H12B 127.9 . . ?
N1B C12B C13B 104.3(17) . . ?
C13B C12B H12B 127.9 . . ?
C8A C13A H13A 117.9 . . ?
C12A C13A C8A 124.1(16) . . ?
C12A C13A H13A 117.9 . . ?
N2B C13B C12B 106.1(15) . . ?
N2B C13B H13B 127.0 . . ?
C12B C13B H13B 127.0 . . ?
C11A C14A H14A 109.8 . . ?
C11A C14A H14B 109.8 . . ?
C11A C14A C15A 109.3(15) . . ?
H14A C14A H14B 108.3 . . ?
C15A C14A H14A 109.8 . . ?
C15A C14A H14B 109.8 . . ?
N2B C14B H14C 108.8 . . ?
N2B C14B H14D 108.8 . . ?
N2B C14B C15B 114.0(15) . . ?
H14C C14B H14D 107.7 . . ?
C15B C14B H14C 108.8 . . ?
C15B C14B H14D 108.8 . . ?
C16A C15A C14A 120.1(15) . . ?
C20A C15A C14A 120.1(18) . . ?
C20A C15A C16A 119.9(18) . . ?
C14B C15B H15A 109.2 . . ?
C14B C15B H15B 109.2 . . ?
H15A C15B H15B 107.9 . . ?
C16B C15B C14B 111.9(14) . . ?
C16B C15B H15A 109.2 . . ?
C16B C15B H15B 109.2 . . ?
O5A C16A C15A 114.4(17) . . ?
C17A C16A O5A 127.5(18) . . ?
C17A C16A C15A 117.9(16) . . ?
C15B C16B H16A 109.4 . . ?
C15B C16B H16B 109.4 . . ?
C15B C16B C17B 111.3(14) . . ?
H16A C16B H16B 108.0 . . ?
C17B C16B H16A 109.4 . . ?
C17B C16B H16B 109.4 . . ?
C16A C17A H17A 117.3 . . ?
C16A C17A C18A 125.3(19) . . ?
C18A C17A H17A 117.3 . . ?
C16B C17B H17B 108.8 . . ?
C16B C17B H17C 108.8 . . ?
H17B C17B H17C 107.7 . . ?
C18B C17B C16B 113.8(15) . . ?
C18B C17B H17B 108.8 . . ?
C18B C17B H17C 108.8 . . ?
C17A C18A C19A 116.2(18) . . ?
C17A C18A C21A 124.6(18) . . ?
C19A C18A C21A 119.2(16) . . ?
C17B C18B H18A 109.3 . . ?
C17B C18B H18B 109.3 . . ?
C17B C18B C19B 111.8(16) . . ?
H18A C18B H18B 107.9 . . ?
C19B C18B H18A 109.3 . . ?
C19B C18B H18B 109.3 . . ?
C18A C19A O6A 115.5(17) . . ?
C20A C19A O6A 122.8(18) . . ?
C20A C19A C18A 121.7(16) . . ?
N3B C19B C18B 110.0(15) . . ?
N3B C19B H19A 109.7 . . ?
N3B C19B H19B 109.7 . . ?
C18B C19B H19A 109.7 . . ?
C18B C19B H19B 109.7 . . ?
H19A C19B H19B 108.2 . . ?
C15A C20A C19A 118.9(19) . . ?
C15A C20A H20A 120.5 . . ?
C19A C20A H20A 120.5 . . ?
N3B C20B Ag2B 131.8(13) . . ?
N3B C20B N4B 101.1(14) . . ?
N4B C20B Ag2B 127.1(12) . . ?
C18A C21A H21A 109.5 . . ?
C18A C21A H21B 109.5 . . ?
C18A C21A C22A 110.6(16) . . ?
H21A C21A H21B 108.1 . . ?
C22A C21A H21A 109.5 . . ?
C22A C21A H21B 109.5 . . ?
N3B C21B H21C 126.1 . . ?
C22B C21B N3B 107.9(17) . . ?
C22B C21B H21C 126.1 . . ?
C23A C22A C21A 120.3(17) . . ?
C27A C22A C21A 119(2) . . ?
C27A C22A C23A 120(2) . . ?
N4B C22B H22B 127.3 . . ?
C21B C22B N4B 105.3(16) . . ?
C21B C22B H22B 127.3 . . ?
O7A C23A C22A 119.9(18) . . ?
O7A C23A C24A 120.6(18) . . ?
C22A C23A C24A 119.4(17) . . ?
N4B C23B H23A 108.3 . . ?
N4B C23B H23B 108.3 . . ?
H23A C23B H23B 107.4 . . ?
C24B C23B N4B 116.0(14) . . ?
C24B C23B H23A 108.3 . . ?
C24B C23B H23B 108.3 . . ?
C23A C24A H24A 120.9 . . ?
C25A C24A C23A 118(2) . . ?
C25A C24A H24A 120.9 . . ?
C25B C24B C23B 120.7(17) . . ?
C25B C24B C29B 119(2) . . ?
C29B C24B C23B 120.6(17) . . ?
C24A C25A C26A 120(2) . . ?
C24A C25A C28A 116(2) . . ?
C26A C25A C28A 123.9(17) . . ?
C24B C25B C30B 119.6(18) . . ?
C26B C25B C24B 123(2) . . ?
C26B C25B C30B 117.8(19) . . ?
C25A C26A O8A 114.9(19) . . ?
C27A C26A O8A 124(2) . . ?
C27A C26A C25A 120.7(18) . . ?
C25B C26B H26B 122.1 . . ?
C25B C26B C27B 116(2) . . ?
C27B C26B H26B 122.1 . . ?
C22A C27A C26A 121(2) . . ?
C22A C27A H27A 119.3 . . ?
C26A C27A H27A 119.3 . . ?
C26B C27B C31B 130(3) . . ?
C28B C27B C26B 124(3) . . ?
C28B C27B C31B 106(3) . . ?
C25A C28A H28A 109.7 . . ?
C25A C28A H28B 109.7 . . ?
H28A C28A H28B 108.2 . . ?
C29A C28A C25A 109.9(15) . . ?
C29A C28A H28A 109.7 . . ?
C29A C28A H28B 109.7 . . ?
C27B C28B H28C 120.8 . . ?
C27B C28B C29B 118(3) . . ?
C29B C28B H28C 120.8 . . ?
C30A C29A C28A 119.7(18) . . ?
C30A C29A C34A 118.0(18) . . ?
C34A C29A C28A 122.0(19) . . ?
C24B C29B C32B 119(2) . . ?
C28B C29B C24B 121(2) . . ?
C28B C29B C32B 120(2) . . ?
O9A C30A C31A 123(2) . . ?
C29A C30A O9A 115.7(19) . . ?
C29A C30A C31A 120.9(18) . . ?
C25B C30B H30A 109.5 . . ?
C25B C30B H30B 109.5 . . ?
C25B C30B H30C 109.5 . . ?
H30A C30B H30B 109.5 . . ?
H30A C30B H30C 109.5 . . ?
H30B C30B H30C 109.5 . . ?
C30A C31A H31A 121.1 . . ?
C32A C31A C30A 118(2) . . ?
C32A C31A H31A 121.1 . . ?
C27B C31B H31B 109.5 . . ?
C27B C31B H31C 109.5 . . ?
C27B C31B H31D 109.5 . . ?
H31B C31B H31C 109.5 . . ?
H31B C31B H31D 109.5 . . ?
H31C C31B H31D 109.5 . . ?
C31A C32A C35A 116.4(17) . . ?
C33A C32A C31A 122.2(18) . . ?
C33A C32A C35A 121.4(15) . . ?
C29B C32B H32A 109.5 . . ?
C29B C32B H32B 109.5 . . ?
C29B C32B H32C 109.5 . . ?
H32A C32B H32B 109.5 . . ?
H32A C32B H32C 109.5 . . ?
H32B C32B H32C 109.5 . . ?
O10A C33A C34A 122.7(17) . . ?
C32A C33A O10A 117.7(16) . . ?
C32A C33A C34A 119.5(17) . . ?
C29A C34A H34A 119.2 . . ?
C33A C34A C29A 121.5(19) . . ?
C33A C34A H34A 119.2 . . ?
C1A C35A C32A 112.3(13) . . ?
C1A C35A H35A 109.1 . . ?
C1A C35A H35B 109.1 . . ?
C32A C35A H35A 109.1 . . ?
C32A C35A H35B 109.1 . . ?
H35A C35A H35B 107.9 . . ?
O1A C36A H36A 109.5 . . ?
O1A C36A H36B 109.5 . . ?
O1A C36A H36C 109.5 . . ?
H36A C36A H36B 109.5 . . ?
H36A C36A H36C 109.5 . . ?
H36B C36A H36C 109.5 . . ?
O2A C37A H37A 109.5 . . ?
O2A C37A H37B 109.5 . . ?
O2A C37A H37C 109.5 . . ?
H37A C37A H37B 109.5 . . ?
H37A C37A H37C 109.5 . . ?
H37B C37A H37C 109.5 . . ?
O3A C38A H38A 109.5 . . ?
O3A C38A H38B 109.5 . . ?
O3A C38A H38C 109.5 . . ?
H38A C38A H38B 109.5 . . ?
H38A C38A H38C 109.5 . . ?
H38B C38A H38C 109.5 . . ?
O5A C40A H40A 109.5 . . ?
O5A C40A H40B 109.5 . . ?
O5A C40A H40C 109.5 . . ?
H40A C40A H40B 109.5 . . ?
H40A C40A H40C 109.5 . . ?
H40B C40A H40C 109.5 . . ?
O6A C41A H41A 109.5 . . ?
O6A C41A H41B 109.5 . . ?
O6A C41A H41C 109.5 . . ?
H41A C41A H41B 109.5 . . ?
H41A C41A H41C 109.5 . . ?
H41B C41A H41C 109.5 . . ?
O7A C42A H42A 109.5 . . ?
O7A C42A H42B 109.5 . . ?
O7A C42A H42C 109.5 . . ?
H42A C42A H42B 109.5 . . ?
H42A C42A H42C 109.5 . . ?
H42B C42A H42C 109.5 . . ?
O8A C43A H43A 109.5 . . ?
O8A C43A H43B 109.5 . . ?
O8A C43A H43C 109.5 . . ?
H43A C43A H43B 109.5 . . ?
H43A C43A H43C 109.5 . . ?
H43B C43A H43C 109.5 . . ?
O9A C44A H44A 109.5 . . ?
O9A C44A H44B 109.5 . . ?
O9A C44A H44C 109.5 . . ?
H44A C44A H44B 109.5 . . ?
H44A C44A H44C 109.5 . . ?
H44B C44A H44C 109.5 . . ?
O10A C45A H45A 109.5 . . ?
O10A C45A H45B 109.5 . . ?
O10A C45A H45C 109.5 . . ?
H45A C45A H45B 109.5 . . ?
H45A C45A H45C 109.5 . . ?
H45B C45A H45C 109.5 . . ?
Cl1C C1C Cl2C 106.9(16) . . ?
Cl1C C1C Cl3C 108.1(15) . . ?
Cl1C C1C H1C 110.6 . . ?
Cl2C C1C Cl3C 110.0(15) . . ?
Cl2C C1C H1C 110.6 . . ?
Cl3C C1C H1C 110.6 . . ?
Cl4C C2C Cl6C 109.5(14) . . ?
Cl4C C2C H2C 109.0 . . ?
Cl5C C2C Cl4C 110.1(13) . . ?
Cl5C C2C Cl6C 110.1(15) . . ?
Cl5C C2C H2C 109.0 . . ?
Cl6C C2C H2C 109.0 . . ?

_olex2_exptl_crystal_mounting_method 'in fomblin film on a micromount'
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_diffrn_reflns_filtered   6514
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.950
_oxdiff_exptl_absorpt_empirical_full_min 0.254
loop_
_platon_missing_refln_index_h
_platon_missing_refln_index_k
_platon_missing_refln_index_l
_platon_missing_refln_theta
0 2 0 3.075
0 0 1 3.561

loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.803(17)
2 0.197(17)

####################################################################### 
# 
# 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_pdpelf_sq
_database_code_depnum_ccdc_archive 'CCDC 1860505'
_audit_update_record             
;
2018-08-06 deposited with the CCDC.
2018-10-31 downloaded from the CCDC.
;
_nottingham_internal_coll_name   PDPELF
_nottingham_internal_coll_number 17593
_nottingham_internal_coll_client PEL/NRC
_nottingham_internal_coll_type   custom
_nottingham_internal_coll_frame_method '\w scans'
_nottingham_internal_coll_frame_time '200.00, 50.00'
_nottingham_internal_coll_frame_width 1.00
_nottingham_internal_coll_user   pcxpl
_nottingham_internal_coll_date   20/03/2018
_nottingham_internal_coll_location NOTTS
_nottingham_internal_coll_instrument 'GVA, PL13110002'
_nottingham_internal_NCS_number  ?
_nottingham_internal_process_date 30/05/2018
_nottingham_internal_process_user pczwl
_nottingham_internal_solution_date 21/3/2018
_nottingham_internal_solution_user pczwl
_nottingham_internal_refinement_date 30/5/2018
_nottingham_internal_refinement_user pczwl
_nottingham_internal_self_archive_date ?
_nottingham_internal_self_validation_date ?
_nottingham_internal_self_validation_user ?
_nottingham_internal_validation_date 30/5/2018
_nottingham_internal_validation_user pczwl
_nottingham_internal_archive_date 30/5/2018
_refine_special_details          
;
Equivalent bond lengths and angle of the organic portion of the structure were 
restrained to be approximately equal. Five- and six-membered rings were 
constrained to idealised geometries, and restrained to be coplanar with their 
flanking atoms. Enhanced rigid bond and similarity restraints were applied to 
the thermal paramters of all non-hydrogen atoms.

The halogen sites cooredinated to the palladium atom are statistically disordered 
between iodide and chloride. The occupancy of each site was refined competitively, 
converging to iodide:chloride ratios of 0.27:0.73, 0.78:0.22 and 0.86:0.14, for the 
axial and two equatorial sites respectively. The major component was set to that of 
the most highly occupied atom at each site, corresponding to two equatorial iodides 
and an axial chloride, however it is possible that all six arrangements of iodide and 
chloride are present in the crystal. Pd-Cl distances and Pd-I distances were 
separately restrained to be approximately equal.

Hydrogen atoms were placed in calculated positions, and refined with a riding model. 
Methyl groups, in general, were refined with a fixed orientation, determined by 
adjacent groups. For carbon atoms C13B, C36B and C90A, it was necessary to refine 
as rigid rotors, to prevent close H..H inter- and intra-molecular interactions. For 
C13B and C90A it was necessary to add H..H relative distance restraints to stabilise 
the rotation position of the group during refinement.
;
_vrf_CHEMW03_pdpelf_sq           
;
PROBLEM: ALERT: The ratio of given/expected molecular weight as
RESPONSE: A large region of disordered solvent was identified, so the structure 
was treated with PLATON SQUEEZE.
;
_vrf_PLAT020_pdpelf_sq           
;
PROBLEM: The Value of Rint is Greater Than 0.12 .........      0.259 Report
RESPONSE: The diffraction limit of this structure is approximately 1.6\%A. 
The inclusion of data from higher angles has reduced the overall calculated Rint.
;
_vrf_PLAT026_pdpelf_sq           
;
PROBLEM: Ratio Observed / Unique Reflections (too) Low ..        13% Check 
RESPONSE: The diffraction limit of this structure is approximately 1.6 \%A. 
The inclusion of data from higher angles results in a low ratio of observed 
to unique reflections.
;
_vrf_PLAT029_pdpelf_sq           
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.913 Why?  
RESPONSE: Towards the end of the data collection, it was determined that diffraction 
was no longer being observed, and in addition for operational reasons, the data 
collection was stopped, resulting in a low completeness.
;
_vrf_PLAT082_pdpelf_sq           
;
PROBLEM: High R1 Value ..................................       0.27 Report
RESPONSE: This is a small crystal with a large diordered solvent component, and 
additionally has a diffraction limit of approximately 1.6 \%A. All these factors 
have resulted in a increased R1 value.
;
_vrf_PLAT084_pdpelf_sq           
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.65 Report
RESPONSE: This is a small crystal with a large diordered solvent component, and 
additionally has a diffraction limit of approximately 1.6 \%A. All these factors 
have resulted in a increased wR2 value.
;
_vrf_PLAT342_pdpelf_sq           
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.02908 Ang.  
RESPONSE: This is a consequence of the weak and poor quality data.
;
_vrf_PLAT911_pdpelf_sq           
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.595       1371 Report
RESPONSE: Towards the end of the data collection, it was determined that diffraction 
was no longer being observed, and in addition for operational reasons, the data 
collection was stopped, resulting in a large number of missing reflections.
;
_vrf_RINTA01_pdpelf_sq           
;
PROBLEM: The value of Rint is greater than 0.25
RESPONSE: The diffraction limit of this structure is approximately 1.6\%A. 
The inclusion of data from higher angles has reduced the overall calculated Rint.
;
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.037 0.007 0.149 2551 999 17(CHCl3)

_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          ?
_audit_creation_date             2018-05-31
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.18 svn.r3508 for OlexSys, GUI svn.r5497)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H39 Cl1.09 I1.91 N4 Pd, C45 H50 O10'
_chemical_formula_sum            'C79.25 H93.25 Cl13.84 I1.91 N4 O10 Pd'
_chemical_formula_weight         2101.46
_chemical_melting_point          ?
_chemical_oxdiff_formula         C75H89Br2ClN4O10Pd
_chemical_oxdiff_usercomment     
'PDPELF #17593 GVA-1414 IN FOMBLIN FILM ON A MICROMOUNT FOR PEL/NRC'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.3257 6.8362 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd 0.1215 3.9337 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   16.515(2)
_cell_length_b                   22.309(3)
_cell_length_c                   24.313(2)
_cell_angle_alpha                90
_cell_angle_beta                 92.023(10)
_cell_angle_gamma                90
_cell_volume                     8952.2(18)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    930
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      38.9410
_cell_measurement_theta_min      2.6790
_shelx_estimated_absorpt_T_max   0.761
_shelx_estimated_absorpt_T_min   0.328
_exptl_absorpt_coefficient_mu    11.106
_exptl_absorpt_correction_T_max  0.976
_exptl_absorpt_correction_T_min  0.797
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.559
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             4237
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
4 13 4 0.0347
-5 -4 -13 0.0588
-3 -14 -2 0.0478
1 -12 8 0.0581
5 -3 13 0.0546
5 4 13 0.0455
-1 0 1 0.0212
1 0 -1 0.0052
-1 13 -7 0.0555
-10 5 3 0.0457
7 -9 6 0.0462
-10 0 -5 0.0498

_exptl_crystal_size_max          0.129
_exptl_crystal_size_mid          0.094
_exptl_crystal_size_min          0.026
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
3.9985 13.0072 3.9956 -0.7226 0.6167 -0.3390
-5.0007 -3.9994 -12.9966 0.7181 -0.4826 -0.5025
-2.9984 -14.0082 -1.9959 0.6887 -0.5565 0.4991
1.0022 -12.0092 8.0017 0.1874 -0.1946 0.9408
5.0011 -3.0047 12.9980 -0.3999 0.3335 0.8349
5.0007 3.9994 12.9966 -0.7181 0.4826 0.5025
-0.9993 -0.0005 1.0003 -0.0600 -0.0918 0.0166
0.9993 0.0005 -1.0003 0.0600 0.0918 -0.0166
-1.0020 13.0095 -7.0019 -0.2793 0.2125 -0.9453
-9.9948 5.0000 3.0021 -0.5019 -0.7874 -0.3733
6.9987 -9.0057 5.9992 0.2251 0.4063 0.8713
-9.9965 -0.0005 -4.9963 0.0970 -0.8666 -0.4804

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.2595
_diffrn_reflns_av_unetI/netI     0.3588
_diffrn_reflns_Laue_measured_fraction_full 0.913
_diffrn_reflns_Laue_measured_fraction_max 0.913
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            25705
_diffrn_reflns_point_group_measured_fraction_full 0.913
_diffrn_reflns_point_group_measured_fraction_max 0.913
_diffrn_reflns_theta_full        66.601
_diffrn_reflns_theta_max         66.601
_diffrn_reflns_theta_min         2.689
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120(2)
_diffrn_crystal_treatment        'flash frozen in gaseous N2'
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 4.2207
_diffrn_detector_type            'Agilent Diffraction Titan S2 detector'
_diffrn_measured_fraction_theta_full 0.913
_diffrn_measured_fraction_theta_max 0.913
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -56.00 -27.00   1.00   50.00    --  -42.81  19.00-120.00   29
  2  ω    -46.00  28.00   1.00   50.00    --  -42.81  38.00   0.00   74
  3  ω    -42.00  26.00   1.00   50.00    --  -42.81  38.00-120.00   68
  4  ω    -41.00  25.00   1.00   50.00    --  -42.81  38.00 120.00   66
  5  ω     35.00  97.00   1.00  200.00    --  102.38 -45.00  90.00   62
  6  ω     47.00  93.00   1.00  200.00    --  102.38 -45.00 -90.00   46
  7  ω     30.00  81.00   1.00  200.00    --  102.38 -30.00  30.00   51
  8  ω    118.00 173.00   1.00  200.00    --  102.38  30.00 120.00   55
  9  ω     32.00  87.00   1.00  200.00    --  102.38 -30.00 -30.00   55
 10  ω     88.00 120.00   1.00  200.00    --  102.38  45.00-150.00   32
;
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'SuperNova, Titan S2'
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0135260000
_diffrn_orient_matrix_UB_12      -0.0454368000
_diffrn_orient_matrix_UB_13      -0.0464720000
_diffrn_orient_matrix_UB_21      0.0884001000
_diffrn_orient_matrix_UB_22      0.0212921000
_diffrn_orient_matrix_UB_23      -0.0034318000
_diffrn_orient_matrix_UB_31      0.0265471000
_diffrn_orient_matrix_UB_32      -0.0474458000
_diffrn_orient_matrix_UB_33      0.0430477000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'microfocus sealed tube'
_diffrn_source_type              'Agilent Diffraction microfocus tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1851
_reflns_number_total             14455
_reflns_odcompleteness_completeness 91.25
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.49
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.168
_refine_diff_density_min         -0.705
_refine_diff_density_rms         0.130
_refine_ls_extinction_coef       0.00092(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   0.930
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     770
_refine_ls_number_reflns         14455
_refine_ls_number_restraints     2231
_refine_ls_R_factor_all          0.4321
_refine_ls_R_factor_gt           0.2550
_refine_ls_restrained_S_all      0.900
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.5236
_refine_ls_wR_factor_ref         0.6260
_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
 H83A-H90A
 -1.9 with sigma of 0.02
 C34B-C35B \\sim C30B-C35B \\sim C30B-C31B \\sim C31B-C32B \\sim C33B-C32B
\\sim C33B-C34B
 with sigma of 0.02
 C28B-C23B \\sim C23B-C25B
 with sigma of 0.02
 N24B-C23B \\sim N18B-C20B
 with sigma of 0.02
 C23B-C22B \\sim C21B-C22B \\sim C21B-C20B
 with sigma of 0.02
 C19B-C20B \\sim C20B-C17B
 with sigma of 0.02
 C23B-C21B \\sim C22B-C20B
 with sigma of 0.02
 C10B-C5B \\sim C6B-C5B \\sim C7B-C6B \\sim C8B-C7B \\sim C9B-C8B \\sim C10B-C9B
 with sigma of 0.02
 C5B-C7B \\sim C6B-C8B \\sim C7B-C9B \\sim C8B-C10B \\sim C9B-C5B \\sim
C10B-C6B \\sim C30B-C32B ~
 C31B-C33B \\sim C32B-C34B \\sim C33B-C35B \\sim C34B-C30B \\sim C35B-C31B
 with sigma of 0.02
 C6B-C14B \\sim C14B-C10B \\sim C31B-C29B \\sim C29B-C35B
 with sigma of 0.02
 C19B-C14B \\sim C14B-C16B
 with sigma of 0.02
 C26B-C25B \\sim C16B-C17B
 with sigma of 0.02
 N27B-C29B \\sim N15B-C14B \\sim N18B-C20B \\sim N24B-C23B
 with sigma of 0.02
 C19B-C20B \\sim C20B-C17B \\sim C23B-C25B \\sim C25B-C28B \\sim C26B-C29B
\\sim C29B-C28B \\sim C19B-
 C14B \\sim C14B-C16B
 with sigma of 0.02
 N15B-C14B \\sim N18B-C20B \\sim N24B-C23B \\sim N27B-C29B
 with sigma of 0.02
 C30B-C29B \\sim C14B-C5B
 with sigma of 0.02
 C10B-C5B \\sim C6B-C5B \\sim C10B-C9B \\sim C9B-C8B \\sim C8B-C7B \\sim
C7B-C6B \\sim C35B-C30B ~
 C31B-C30B \\sim C32B-C31B \\sim C35B-C34B \\sim C34B-C33B \\sim C33B-C32B
 with sigma of 0.02
 N15B-C14B \\sim C14B-C5B \\sim N18B-C20B \\sim C20B-C21B \\sim C21B-C22B \\sim
C22B-C23B \\sim N24B-
 C23B \\sim N27B-C29B \\sim C30B-C29B
 with sigma of 0.02
 C11B-C6B \\sim C13B-C10B \\sim C12B-C8B
 with sigma of 0.02
 H13B-H14B \\sim H14B-H13A
 with sigma of 0.02
 C38B-C35B \\sim C31B-C36B \\sim C33B-C37B
 with sigma of 0.02
 C5B-C11B \\sim C11B-C7B \\sim C7B-C12B \\sim C12B-C9B \\sim C9B-C13B \\sim
C13B-C5B \\sim C30B-C38B ~
 C38B-C34B \\sim C30B-C36B \\sim C36B-C32B \\sim C32B-C37B \\sim C37B-C34B
 with sigma of 0.02
 H36A-H29A \\sim H29A-H36B
 with sigma of 0.02
 I4B-Pd1B \\sim I3B-Pd1B \\sim I2B-Pd1B
 with sigma of 0.02
 Pd1B-Cl2B \\sim Pd1B-Cl4B \\sim Pd1B-Cl3B
 with sigma of 0.02
 C83A-C91A \\sim C91A-C81A
 with sigma of 0.02
 C84A-C71A \\sim C71A-C86A \\sim C63A-C71A \\sim C71A-C61A \\sim C64A-C51A
\\sim C51A-C66A \\sim C41A-
 C51A \\sim C51A-C43A \\sim C44A-C31A \\sim C31A-C46A \\sim C23A-C31A \\sim
C31A-C21A \\sim C24A-C11A ~
 C11A-C26A \\sim C3A-C11A \\sim C11A-C1A \\sim C4A-C91A \\sim C91A-C6A
 with sigma of 0.02
 C25A-C11A \\sim C2A-C11A \\sim C91A-C5A \\sim C91A-C82A \\sim C71A-C85A \\sim
C62A-C71A \\sim C65A-
 C51A \\sim C42A-C51A \\sim C22A-C31A \\sim C45A-C31A
 with sigma of 0.02
 O29A-C24A \\sim O9A-C4A \\sim O89A-C84A \\sim O69A-C64A \\sim O49A-C44A \\sim
O47A-C41A \\sim O27A-
 C21A \\sim O7A-C1A \\sim O87A-C81A \\sim O67A-C61A
 with sigma of 0.02
 C82A-O87A \\sim O87A-C86A \\sim C62A-O67A \\sim O67A-C66A \\sim C42A-O47A
\\sim O47A-C46A \\sim C22A-
 O27A \\sim O27A-C26A \\sim C2A-O7A \\sim O7A-C6A \\sim C3A-O9A \\sim O9A-C5A
\\sim C83A-O89A \\sim O89A-
 C85A \\sim C63A-O69A \\sim O69A-C65A \\sim C43A-O49A \\sim O49A-C45A \\sim
C23A-O29A \\sim O29A-C25A
 with sigma of 0.02
 O69A-C70A \\sim O89A-C90A \\sim O9A-C10A \\sim O49A-C50A \\sim O29A-C30A \\sim
O27A-C28A \\sim O7A-
 C8A \\sim O87A-C88A \\sim O47A-C48A \\sim O67A-C68A
 with sigma of 0.02
 C4A-C10A \\sim C24A-C30A \\sim C44A-C50A \\sim C64A-C70A \\sim C84A-C90A \\sim
C81A-C88A \\sim C61A-
 C68A \\sim C41A-C48A \\sim C21A-C28A \\sim C1A-C8A
 with sigma of 0.02
 H90A-H11E_$1 \\sim H11E_$1-H90C
 with sigma of 0.04
3. Restrained planarity
 C51A, C61A, C62A, C63A, C64A, C65A, C66A, O67A, O69A, C71A
 with sigma of 0.1
 C31A, C41A, C42A, C43A, C44A, C45A, C46A, O47A, O49A, C51A
 with sigma of 0.1
 C11A, C21A, C22A, C23A, C24A, C25A, C26A, O27A, O29A, C31A
 with sigma of 0.1
 C1A, C2A, C3A, C4A, C5A, C6A, O7A, O9A, C11A, C91A
 with sigma of 0.1
 C23B, N24B, C25B, C26B, N27B, C28B, C29B
 with sigma of 0.1
 C5B, C6B, C7B, C8B, C9B, C10B, C11B, C12B, C13B, C14B
 with sigma of 0.1
 Pd1B, I2B, C14B, N15B, C16B, C17B, N18B, C19B, C20B
 with sigma of 0.1
 C30B, C31B, C32B, C33B, C34B, C35B, C36B, C37B, C38B
 with sigma of 0.1
 C71A, C81A, C82A, C83A, C84A, C85A, C86A, O87A, O89A, C91A
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02
5. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Sof(I2B)=1-FVAR(1)
 Sof(Cl2B)=FVAR(1)
 Sof(Cl4B)=1-FVAR(2)
 Sof(I4B)=FVAR(2)
 Sof(Cl3B)=1-FVAR(3)
 Sof(I3B)=FVAR(3)
7.a Secondary CH2 refined with riding coordinates:
 C14B(H14A,H14B), C20B(H20A,H20B), C21B(H21A,H21B), C22B(H22A,H22B), C23B(H23B,
 H23C), C29B(H29A,H29B), C11A(H11A,H11B), C31A(H31A,H31B), C51A(H51A,H51B),
 C71A(H71A,H71B), C91A(H91A,H91B)
7.b Me refined with riding coordinates:
 C11B(H11C,H11D,H11E), C12B(H12A,H12B,H12C), C37B(H37A,H37B,H37C), C38B(H38A,
 H38B,H38C), C8A(H8AA,H8AB,H8AC), C10A(H10A,H10B,H10C), C28A(H28A,H28B,H28C),
 C30A(H30A,H30B,H30C), C48A(H48A,H48B,H48C), C50A(H50A,H50B,H50C), C68A(H68A,
 H68B,H68C), C70A(H70A,H70B,H70C), C88A(H88A,H88B,H88C)
7.c Aromatic/amide H refined with riding coordinates:
 C7B(H7B), C9B(H9B), C16B(H16B), C17B(H17B), C28B(H28D), C25B(H25B),
 C26B(H26B), C34B(H34B), C32B(H32B), C6A(H6A), C3A(H3A), C26A(H26A), C23A(H23A),
  C43A(H43A), C46A(H46A), C63A(H63A), C66A(H66A), C86A(H86A), C83A(H83A)
7.d Fitted pentagon refined as free rotating group:
 N15B(C16B,C17B,N18B,C19B), N27B(C28B,N24B,C25B,C26B)
7.e Fitted hexagon refined as free rotating group:
 C5B(C6B,C7B,C8B,C9B,C10B), C30B(C35B,C34B,C33B,C32B,C31B), C2A(C1A,C6A,C5A,
 C4A,C3A), C22A(C21A,C26A,C25A,C24A,C23A), C42A(C43A,C44A,C45A,C46A,C41A),
 C62A(C63A,C64A,C65A,C66A,C61A), C82A(C81A,C86A,C85A,C84A,C83A)
7.f Idealised Me refined as rotating group:
 C13B(H13A,H13B,H13C), C36B(H36A,H36B,H36C), C90A(H90A,H90B,H90C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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
Pd1B Pd 0.4523(2) 0.84353(17) 0.64002(14) 0.216(2) Uani 1 1 d D U . . .
I2B I 0.5767(11) 0.7709(7) 0.6493(7) 0.213(7) Uani 0.269(11) 1 d D U P A 2
Cl2B Cl 0.5777(17) 0.7938(10) 0.6617(10) 0.213(8) Uani 0.731(11) 1 d D U P A 1
I3B I 0.5174(4) 0.8989(4) 0.5603(3) 0.214(3) Uani 0.785(12) 1 d D U P A 1
Cl3B Cl 0.483(6) 0.904(6) 0.562(4) 0.206(12) Uani 0.215(12) 1 d D U P A 2
I4B I 0.3659(3) 0.8019(3) 0.7196(2) 0.227(3) Uani 0.855(12) 1 d D U P A 1
Cl4B Cl 0.408(9) 0.795(8) 0.722(4) 0.220(12) Uani 0.145(12) 1 d D U P A 2
C5B C 0.3448(13) 1.0452(8) 0.6811(8) 0.276(7) Uani 1 1 d D U . . .
C6B C 0.3725(14) 1.0821(10) 0.6396(9) 0.279(8) Uani 1 1 d DG U . . .
C7B C 0.3515(16) 1.1424(9) 0.6384(10) 0.282(8) Uani 1 1 d DG U . . .
H7B H 0.370368 1.167548 0.610048 0.338 Uiso 1 1 calc R . . . .
C8B C 0.3029(16) 1.1659(9) 0.6786(11) 0.286(9) Uani 1 1 d DG U . . .
C9B C 0.2752(15) 1.1291(10) 0.7201(10) 0.285(8) Uani 1 1 d DG U . . .
H9B H 0.242015 1.145194 0.747600 0.342 Uiso 1 1 calc R . . . .
C10B C 0.2962(14) 1.0688(10) 0.7214(8) 0.280(8) Uani 1 1 d DG U . . .
C11B C 0.424(2) 1.0572(14) 0.5959(14) 0.296(12) Uani 1 1 d D U . . .
H11C H 0.432855 1.014359 0.602669 0.444 Uiso 1 1 calc R . . . .
H11D H 0.395899 1.062523 0.559949 0.444 Uiso 1 1 calc R . . . .
H11E H 0.475692 1.078216 0.596376 0.444 Uiso 1 1 calc DR . . . .
C12B C 0.281(2) 1.2307(13) 0.6776(16) 0.294(12) Uani 1 1 d D U . . .
H12A H 0.305716 1.249870 0.645893 0.441 Uiso 1 1 calc R . . . .
H12B H 0.222430 1.235084 0.674749 0.441 Uiso 1 1 calc R . . . .
H12C H 0.302169 1.249813 0.711587 0.441 Uiso 1 1 calc R . . . .
C13B C 0.268(2) 1.0299(14) 0.7663(13) 0.284(12) Uani 1 1 d D U . . .
H13A H 0.314798 1.016702 0.789221 0.426 Uiso 1 1 calc DGR . . . .
H13B H 0.240182 0.994784 0.750522 0.426 Uiso 1 1 calc DGR . . . .
H13C H 0.230742 1.052408 0.788971 0.426 Uiso 1 1 calc GR . . . .
C14B C 0.3631(17) 0.9839(9) 0.6808(10) 0.270(7) Uani 1 1 d D U . . .
H14A H 0.421809 0.980241 0.674505 0.324 Uiso 1 1 calc R . . . .
H14B H 0.354453 0.968588 0.718372 0.324 Uiso 1 1 calc DR . . . .
N15B N 0.3239(13) 0.9457(9) 0.6448(8) 0.264(6) Uani 1 1 d D U . . .
C16B C 0.2458(13) 0.9551(11) 0.6200(10) 0.266(6) Uani 1 1 d DG U . . .
H16B H 0.212077 0.988959 0.625371 0.319 Uiso 1 1 calc R . . . .
C17B C 0.2271(13) 0.9052(12) 0.5856(10) 0.262(7) Uani 1 1 d DG U . . .
H17B H 0.178674 0.899753 0.563969 0.314 Uiso 1 1 calc R . . . .
N18B N 0.2936(14) 0.8649(10) 0.5892(8) 0.257(6) Uani 1 1 d DG U . . .
C19B C 0.3534(12) 0.8899(9) 0.6258(7) 0.248(5) Uani 1 1 d DG U . . .
C20B C 0.298(2) 0.8109(12) 0.5629(10) 0.265(7) Uani 1 1 d D U . . .
H20A H 0.272163 0.780269 0.586154 0.318 Uiso 1 1 calc R . . . .
H20B H 0.355487 0.799908 0.560248 0.318 Uiso 1 1 calc R . . . .
C21B C 0.262(3) 0.8076(14) 0.5105(15) 0.270(7) Uani 1 1 d D U . . .
H21A H 0.297010 0.830947 0.486395 0.324 Uiso 1 1 calc R . . . .
H21B H 0.210358 0.830446 0.512287 0.324 Uiso 1 1 calc R . . . .
C22B C 0.242(3) 0.7548(13) 0.4817(15) 0.273(7) Uani 1 1 d D U . . .
H22A H 0.294215 0.733689 0.476548 0.327 Uiso 1 1 calc R . . . .
H22B H 0.210972 0.729707 0.506911 0.327 Uiso 1 1 calc R . . . .
C23B C 0.201(2) 0.7533(12) 0.4311(11) 0.274(7) Uani 1 1 d D U . . .
H23B H 0.150256 0.776199 0.436891 0.328 Uiso 1 1 calc R . . . .
H23C H 0.233256 0.778436 0.406660 0.328 Uiso 1 1 calc R . . . .
N27B N 0.1176(16) 0.6492(9) 0.3302(9) 0.263(7) Uani 1 1 d D U . . .
C28B C 0.1264(16) 0.7083(8) 0.3512(9) 0.268(7) Uani 1 1 d DG U . . .
H28D H 0.102694 0.743474 0.335498 0.321 Uiso 1 1 calc R . . . .
N24B N 0.1769(13) 0.7057(10) 0.3996(8) 0.270(7) Uani 1 1 d DG U . . .
C25B C 0.1993(18) 0.6450(11) 0.4086(10) 0.268(7) Uani 1 1 d DG U . . .
H25B H 0.232901 0.630295 0.438138 0.322 Uiso 1 1 calc R . . . .
C26B C 0.1627(19) 0.6100(8) 0.3657(12) 0.266(7) Uani 1 1 d DG U . . .
H26B H 0.167449 0.567849 0.361540 0.320 Uiso 1 1 calc R . . . .
C29B C 0.0698(18) 0.6315(10) 0.2864(10) 0.254(7) Uani 1 1 d D U . . .
H29A H 0.095255 0.645060 0.252336 0.305 Uiso 1 1 calc DR . . . .
H29B H 0.016968 0.652191 0.288417 0.305 Uiso 1 1 calc R . . . .
C30B C 0.0553(13) 0.5697(8) 0.2821(9) 0.254(7) Uani 1 1 d D U . . .
C35B C -0.0030(12) 0.5434(9) 0.3142(8) 0.256(8) Uani 1 1 d DG U . . .
C34B C -0.0161(13) 0.4820(10) 0.3115(8) 0.257(8) Uani 1 1 d DG U . . .
H34B H -0.055863 0.463991 0.333494 0.308 Uiso 1 1 calc R . . . .
C33B C 0.0291(14) 0.4467(8) 0.2768(9) 0.256(8) Uani 1 1 d DG U . . .
C32B C 0.0873(13) 0.4730(9) 0.2446(8) 0.253(8) Uani 1 1 d DG U . . .
H32B H 0.118168 0.448950 0.220870 0.304 Uiso 1 1 calc R . . . .
C31B C 0.1004(12) 0.5345(9) 0.2473(8) 0.253(8) Uani 1 1 d DG U . . .
C36B C 0.1568(19) 0.5629(13) 0.2086(12) 0.250(11) Uani 1 1 d D U . . .
H36A H 0.196364 0.587575 0.229339 0.375 Uiso 1 1 calc DGR . . . .
H36B H 0.125971 0.588240 0.182388 0.375 Uiso 1 1 calc DGR . . . .
H36C H 0.185247 0.531701 0.188488 0.375 Uiso 1 1 calc GR . . . .
C37B C 0.011(2) 0.3814(12) 0.2718(14) 0.262(11) Uani 1 1 d D U . . .
H37A H 0.047373 0.362935 0.245921 0.392 Uiso 1 1 calc R . . . .
H37B H 0.017885 0.362315 0.307916 0.392 Uiso 1 1 calc R . . . .
H37C H -0.045509 0.376098 0.258223 0.392 Uiso 1 1 calc R . . . .
C38B C -0.0548(19) 0.5808(13) 0.3493(12) 0.253(11) Uani 1 1 d D U . . .
H38A H -0.092113 0.554885 0.368925 0.380 Uiso 1 1 calc R . . . .
H38B H -0.020614 0.602977 0.376060 0.380 Uiso 1 1 calc R . . . .
H38C H -0.085997 0.609145 0.326217 0.380 Uiso 1 1 calc R . . . .
C2A C 0.4236(14) 0.6037(8) 0.4473(7) 0.293(7) Uani 1 1 d D U . . .
C1A C 0.3929(14) 0.6023(8) 0.3934(7) 0.296(7) Uani 1 1 d DG U . . .
C6A C 0.4047(15) 0.6508(9) 0.3587(7) 0.298(7) Uani 1 1 d DG U . . .
H6A H 0.383674 0.649827 0.321835 0.357 Uiso 1 1 calc R . . . .
C5A C 0.4472(14) 0.7008(8) 0.3780(7) 0.298(7) Uani 1 1 d DG U . . .
C4A C 0.4779(14) 0.7022(8) 0.4320(7) 0.295(7) Uani 1 1 d DG U . . .
C3A C 0.4661(15) 0.6537(9) 0.4666(7) 0.294(7) Uani 1 1 d DG U . . .
H3A H 0.487100 0.654633 0.503491 0.353 Uiso 1 1 calc R . . . .
O7A O 0.3475(18) 0.5518(11) 0.3746(10) 0.295(8) Uani 1 1 d D U . . .
C8A C 0.333(3) 0.5469(18) 0.3130(12) 0.306(12) Uani 1 1 d D U . . .
H8AA H 0.300962 0.510722 0.304593 0.459 Uiso 1 1 calc R . . . .
H8AB H 0.302685 0.582237 0.299635 0.459 Uiso 1 1 calc R . . . .
H8AC H 0.384674 0.544629 0.294976 0.459 Uiso 1 1 calc R . . . .
O9A O 0.5204(19) 0.7536(10) 0.4500(11) 0.295(8) Uani 1 1 d D U . . .
C10A C 0.581(3) 0.7477(16) 0.4976(17) 0.294(12) Uani 1 1 d D U . . .
H10A H 0.605305 0.786840 0.505573 0.442 Uiso 1 1 calc R . . . .
H10B H 0.552756 0.733509 0.530107 0.442 Uiso 1 1 calc R . . . .
H10C H 0.622745 0.718984 0.488224 0.442 Uiso 1 1 calc R . . . .
C11A C 0.4045(14) 0.5510(9) 0.4869(9) 0.291(7) Uani 1 1 d D U . . .
H11A H 0.399429 0.512821 0.466338 0.350 Uiso 1 1 calc R . . . .
H11B H 0.447909 0.546784 0.515778 0.350 Uiso 1 1 calc R . . . .
C22A C 0.1767(12) 0.5997(7) 0.5582(8) 0.304(7) Uani 1 1 d D U . . .
C21A C 0.1773(12) 0.5612(8) 0.5133(8) 0.303(7) Uani 1 1 d DG U . . .
C26A C 0.2503(13) 0.5454(8) 0.4905(7) 0.300(7) Uani 1 1 d DG U . . .
H26A H 0.250727 0.519069 0.459783 0.360 Uiso 1 1 calc R . . . .
C25A C 0.3228(12) 0.5680(8) 0.5127(7) 0.294(7) Uani 1 1 d DG U . . .
C24A C 0.3222(12) 0.6065(8) 0.5576(8) 0.297(7) Uani 1 1 d DG U . . .
C23A C 0.2492(13) 0.6223(8) 0.5804(7) 0.301(7) Uani 1 1 d DG U . . .
H23A H 0.248781 0.648632 0.611121 0.361 Uiso 1 1 calc R . . . .
O27A O 0.1030(14) 0.5381(11) 0.4915(11) 0.305(8) Uani 1 1 d D U . . .
C28A C 0.109(2) 0.4812(16) 0.4582(18) 0.312(12) Uani 1 1 d D U . . .
H28A H 0.054472 0.468951 0.445134 0.468 Uiso 1 1 calc R . . . .
H28B H 0.142783 0.488243 0.426631 0.468 Uiso 1 1 calc R . . . .
H28C H 0.132890 0.449374 0.481307 0.468 Uiso 1 1 calc R . . . .
O29A O 0.3955(14) 0.6299(11) 0.5806(11) 0.296(8) Uani 1 1 d D U . . .
C30A C 0.388(2) 0.6749(18) 0.6266(16) 0.308(12) Uani 1 1 d D U . . .
H30A H 0.441504 0.688143 0.639416 0.462 Uiso 1 1 calc R . . . .
H30B H 0.356200 0.709519 0.612988 0.462 Uiso 1 1 calc R . . . .
H30C H 0.359614 0.656252 0.657096 0.462 Uiso 1 1 calc R . . . .
C31A C 0.0951(13) 0.6170(9) 0.5836(10) 0.308(7) Uani 1 1 d D U . . .
H31A H 0.055874 0.583792 0.577747 0.369 Uiso 1 1 calc R . . . .
H31B H 0.103511 0.622802 0.623732 0.369 Uiso 1 1 calc R . . . .
C42A C -0.0055(10) 0.7795(7) 0.5119(7) 0.313(7) Uani 1 1 d D U . . .
C43A C 0.0429(12) 0.7823(7) 0.5598(8) 0.312(7) Uani 1 1 d DG U . . .
H43A H 0.053757 0.819835 0.576932 0.375 Uiso 1 1 calc R . . . .
C44A C 0.0753(12) 0.7300(8) 0.5826(8) 0.313(7) Uani 1 1 d DG U . . .
C45A C 0.0594(11) 0.6751(7) 0.5576(8) 0.310(7) Uani 1 1 d DG U . . .
C46A C 0.0110(12) 0.6724(7) 0.5097(8) 0.311(7) Uani 1 1 d DG U . . .
H46A H 0.000109 0.634789 0.492607 0.373 Uiso 1 1 calc R . . . .
C41A C -0.0215(11) 0.7246(8) 0.4869(7) 0.313(7) Uani 1 1 d DG U . . .
O47A O -0.0698(17) 0.7218(11) 0.4380(9) 0.316(8) Uani 1 1 d D U . . .
C48A C -0.147(2) 0.687(2) 0.4378(16) 0.316(12) Uani 1 1 d D U . . .
H48A H -0.174132 0.688963 0.401259 0.474 Uiso 1 1 calc R . . . .
H48B H -0.135505 0.644790 0.446930 0.474 Uiso 1 1 calc R . . . .
H48C H -0.183166 0.703572 0.465193 0.474 Uiso 1 1 calc R . . . .
O49A O 0.1239(17) 0.7312(11) 0.6318(11) 0.314(8) Uani 1 1 d D U . . .
C50A C 0.124(3) 0.7871(18) 0.6655(16) 0.319(12) Uani 1 1 d D U . . .
H50A H 0.159777 0.781961 0.698104 0.479 Uiso 1 1 calc R . . . .
H50B H 0.143181 0.820724 0.643480 0.479 Uiso 1 1 calc R . . . .
H50C H 0.068747 0.795492 0.676955 0.479 Uiso 1 1 calc R . . . .
C51A C -0.0426(13) 0.8376(9) 0.4854(9) 0.312(7) Uani 1 1 d D U . . .
H51A H -0.096182 0.828691 0.467788 0.374 Uiso 1 1 calc R . . . .
H51B H -0.049846 0.868527 0.514047 0.374 Uiso 1 1 calc R . . . .
C62A C 0.1247(10) 0.9023(7) 0.3654(7) 0.310(7) Uani 1 1 d D U . . .
C63A C 0.1257(10) 0.9264(7) 0.4182(8) 0.308(7) Uani 1 1 d DG U . . .
H63A H 0.163360 0.957019 0.428173 0.369 Uiso 1 1 calc R . . . .
C64A C 0.0716(11) 0.9056(8) 0.4563(7) 0.308(7) Uani 1 1 d DG U . . .
C65A C 0.0165(10) 0.8607(7) 0.4417(8) 0.308(7) Uani 1 1 d DG U . . .
C66A C 0.0155(11) 0.8367(7) 0.3890(8) 0.311(7) Uani 1 1 d DG U . . .
H66A H -0.022108 0.806022 0.378963 0.373 Uiso 1 1 calc R . . . .
C61A C 0.0696(11) 0.8575(7) 0.3508(7) 0.311(7) Uani 1 1 d DG U . . .
O67A O 0.0701(15) 0.8340(11) 0.2968(9) 0.311(8) Uani 1 1 d D U . . .
C68A C -0.011(2) 0.824(2) 0.2687(15) 0.322(12) Uani 1 1 d D U . . .
H68A H -0.003657 0.807442 0.231753 0.483 Uiso 1 1 calc R . . . .
H68B H -0.042266 0.795088 0.290133 0.483 Uiso 1 1 calc R . . . .
H68C H -0.040716 0.861711 0.265793 0.483 Uiso 1 1 calc R . . . .
O69A O 0.0722(16) 0.9295(11) 0.5103(9) 0.308(8) Uani 1 1 d D U . . .
C70A C 0.112(3) 0.9907(15) 0.5171(15) 0.314(12) Uani 1 1 d D U . . .
H70A H 0.109605 1.003505 0.555530 0.471 Uiso 1 1 calc R . . . .
H70B H 0.168736 0.988105 0.506732 0.471 Uiso 1 1 calc R . . . .
H70C H 0.083360 1.019772 0.493318 0.471 Uiso 1 1 calc R . . . .
C71A C 0.1844(11) 0.9248(10) 0.3220(9) 0.311(7) Uani 1 1 d D U . . .
H71A H 0.202251 0.966327 0.330153 0.373 Uiso 1 1 calc R . . . .
H71B H 0.158972 0.923549 0.284524 0.373 Uiso 1 1 calc R . . . .
C82A C 0.3873(11) 0.8013(7) 0.3361(7) 0.305(7) Uani 1 1 d D U . . .
C81A C 0.3261(12) 0.7919(7) 0.2964(7) 0.309(7) Uani 1 1 d DG U . . .
C86A C 0.2610(11) 0.8313(8) 0.2919(7) 0.309(7) Uani 1 1 d DG U . . .
H86A H 0.219156 0.824895 0.264747 0.371 Uiso 1 1 calc R . . . .
C85A C 0.2573(10) 0.8802(8) 0.3271(7) 0.310(7) Uani 1 1 d DG U . . .
C84A C 0.3185(11) 0.8897(8) 0.3669(7) 0.310(7) Uani 1 1 d DG U . . .
C83A C 0.3836(11) 0.8502(8) 0.3714(7) 0.307(7) Uani 1 1 d DG U . . .
H83A H 0.425431 0.856692 0.398508 0.368 Uiso 1 1 calc DR . . . .
O87A O 0.3300(16) 0.7411(10) 0.2613(10) 0.311(8) Uani 1 1 d D U . . .
C88A C 0.250(2) 0.7255(17) 0.2317(18) 0.323(12) Uani 1 1 d D U . . .
H88A H 0.257229 0.690223 0.208378 0.484 Uiso 1 1 calc R . . . .
H88B H 0.209113 0.716815 0.258899 0.484 Uiso 1 1 calc R . . . .
H88C H 0.231875 0.759452 0.208817 0.484 Uiso 1 1 calc R . . . .
O89A O 0.3120(16) 0.9389(10) 0.4029(10) 0.312(8) Uani 1 1 d D U . . .
C90A C 0.373(2) 0.9469(18) 0.4488(14) 0.319(12) Uani 1 1 d D U . . .
H90A H 0.401196 0.908912 0.455713 0.478 Uiso 1 1 calc DGR . . . .
H90B H 0.345295 0.959177 0.482036 0.478 Uiso 1 1 calc GR . . . .
H90C H 0.411845 0.977741 0.438894 0.478 Uiso 1 1 calc DGR . . . .
C91A C 0.4596(15) 0.7564(8) 0.3405(9) 0.302(7) Uani 1 1 d D U . . .
H91A H 0.508133 0.778401 0.354484 0.363 Uiso 1 1 calc R . . . .
H91B H 0.470914 0.742101 0.302988 0.363 Uiso 1 1 calc R . . . .


_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
Pd1B I2B 2.620(16) . ?
Pd1B Cl2B 2.39(3) . ?
Pd1B I3B 2.566(6) . ?
Pd1B Cl3B 2.38(3) . ?
Pd1B I4B 2.614(6) . ?
Pd1B Cl4B 2.39(3) . ?
Pd1B C19B 1.95(2) . ?
C5B C6B 1.3900 . ?
C5B C10B 1.3900 . ?
C5B C14B 1.402(13) . ?
C6B C7B 1.3900 . ?
C6B C11B 1.49(2) . ?
C7B H7B 0.9500 . ?
C7B C8B 1.3900 . ?
C8B C9B 1.3900 . ?
C8B C12B 1.49(2) . ?
C9B H9B 0.9500 . ?
C9B C10B 1.3900 . ?
C10B C13B 1.48(2) . ?
C11B H11C 0.9800 . ?
C11B H11D 0.9800 . ?
C11B H11E 0.9800 . ?
C12B H12A 0.9800 . ?
C12B H12B 0.9800 . ?
C12B H12C 0.9800 . ?
C13B H13A 0.9800 . ?
C13B H13B 0.9800 . ?
C13B H13C 0.9800 . ?
C14B H14A 0.9900 . ?
C14B H14B 0.9900 . ?
C14B N15B 1.368(12) . ?
N15B C16B 1.4200 . ?
N15B C19B 1.4200 . ?
C16B H16B 0.9500 . ?
C16B C17B 1.4200 . ?
C17B H17B 0.9500 . ?
C17B N18B 1.4200 . ?
N18B C19B 1.4200 . ?
N18B C20B 1.367(12) . ?
C20B H20A 0.9900 . ?
C20B H20B 0.9900 . ?
C20B C21B 1.388(16) . ?
C21B H21A 0.9900 . ?
C21B H21B 0.9900 . ?
C21B C22B 1.402(16) . ?
C22B H22A 0.9900 . ?
C22B H22B 0.9900 . ?
C22B C23B 1.388(16) . ?
C23B H23B 0.9900 . ?
C23B H23C 0.9900 . ?
C23B N24B 1.359(12) . ?
N27B C28B 1.4200 . ?
N27B C26B 1.4200 . ?
N27B C29B 1.362(12) . ?
C28B H28D 0.9500 . ?
C28B N24B 1.4200 . ?
N24B C25B 1.4200 . ?
C25B H25B 0.9500 . ?
C25B C26B 1.4200 . ?
C26B H26B 0.9500 . ?
C29B H29A 0.9900 . ?
C29B H29B 0.9900 . ?
C29B C30B 1.402(13) . ?
C30B C35B 1.3900 . ?
C30B C31B 1.3900 . ?
C35B C34B 1.3900 . ?
C35B C38B 1.49(2) . ?
C34B H34B 0.9500 . ?
C34B C33B 1.3900 . ?
C33B C32B 1.3900 . ?
C33B C37B 1.493(19) . ?
C32B H32B 0.9500 . ?
C32B C31B 1.3900 . ?
C31B C36B 1.49(2) . ?
C36B H36A 0.9800 . ?
C36B H36B 0.9800 . ?
C36B H36C 0.9800 . ?
C37B H37A 0.9800 . ?
C37B H37B 0.9800 . ?
C37B H37C 0.9800 . ?
C38B H38A 0.9800 . ?
C38B H38B 0.9800 . ?
C38B H38C 0.9800 . ?
C2A C1A 1.3900 . ?
C2A C3A 1.3900 . ?
C2A C11A 1.557(10) . ?
C1A C6A 1.3900 . ?
C1A O7A 1.419(15) . ?
C6A H6A 0.9500 . ?
C6A C5A 1.3900 . ?
C5A C4A 1.3900 . ?
C5A C91A 1.559(10) . ?
C4A C3A 1.3900 . ?
C4A O9A 1.407(15) . ?
C3A H3A 0.9500 . ?
O7A C8A 1.51(2) . ?
C8A H8AA 0.9800 . ?
C8A H8AB 0.9800 . ?
C8A H8AC 0.9800 . ?
O9A C10A 1.50(2) . ?
C10A H10A 0.9800 . ?
C10A H10B 0.9800 . ?
C10A H10C 0.9800 . ?
C11A H11A 0.9900 . ?
C11A H11B 0.9900 . ?
C11A C25A 1.556(11) . ?
C22A C21A 1.3900 . ?
C22A C23A 1.3900 . ?
C22A C31A 1.552(10) . ?
C21A C26A 1.3900 . ?
C21A O27A 1.416(15) . ?
C26A H26A 0.9500 . ?
C26A C25A 1.3900 . ?
C25A C24A 1.3900 . ?
C24A C23A 1.3900 . ?
C24A O29A 1.415(15) . ?
C23A H23A 0.9500 . ?
O27A C28A 1.51(2) . ?
C28A H28A 0.9800 . ?
C28A H28B 0.9800 . ?
C28A H28C 0.9800 . ?
O29A C30A 1.51(2) . ?
C30A H30A 0.9800 . ?
C30A H30B 0.9800 . ?
C30A H30C 0.9800 . ?
C31A H31A 0.9900 . ?
C31A H31B 0.9900 . ?
C31A C45A 1.549(10) . ?
C42A C43A 1.3900 . ?
C42A C41A 1.3900 . ?
C42A C51A 1.562(10) . ?
C43A H43A 0.9500 . ?
C43A C44A 1.3900 . ?
C44A C45A 1.3900 . ?
C44A O49A 1.416(15) . ?
C45A C46A 1.3900 . ?
C46A H46A 0.9500 . ?
C46A C41A 1.3900 . ?
C41A O47A 1.409(15) . ?
O47A C48A 1.50(2) . ?
C48A H48A 0.9800 . ?
C48A H48B 0.9800 . ?
C48A H48C 0.9800 . ?
O49A C50A 1.49(2) . ?
C50A H50A 0.9800 . ?
C50A H50B 0.9800 . ?
C50A H50C 0.9800 . ?
C51A H51A 0.9900 . ?
C51A H51B 0.9900 . ?
C51A C65A 1.556(10) . ?
C62A C63A 1.3900 . ?
C62A C61A 1.3900 . ?
C62A C71A 1.553(10) . ?
C63A H63A 0.9500 . ?
C63A C64A 1.3900 . ?
C64A C65A 1.3900 . ?
C64A O69A 1.417(15) . ?
C65A C66A 1.3900 . ?
C66A H66A 0.9500 . ?
C66A C61A 1.3900 . ?
C61A O67A 1.413(15) . ?
O67A C68A 1.50(2) . ?
C68A H68A 0.9800 . ?
C68A H68B 0.9800 . ?
C68A H68C 0.9800 . ?
O69A C70A 1.52(2) . ?
C70A H70A 0.9800 . ?
C70A H70B 0.9800 . ?
C70A H70C 0.9800 . ?
C71A H71A 0.9900 . ?
C71A H71B 0.9900 . ?
C71A C85A 1.562(10) . ?
C82A C81A 1.3900 . ?
C82A C83A 1.3900 . ?
C82A C91A 1.558(15) . ?
C81A C86A 1.3900 . ?
C81A O87A 1.422(15) . ?
C86A H86A 0.9500 . ?
C86A C85A 1.3900 . ?
C85A C84A 1.3900 . ?
C84A C83A 1.3900 . ?
C84A O89A 1.411(15) . ?
C83A H83A 0.9500 . ?
O87A C88A 1.52(2) . ?
C88A H88A 0.9800 . ?
C88A H88B 0.9800 . ?
C88A H88C 0.9800 . ?
O89A C90A 1.49(2) . ?
C90A H90A 0.9800 . ?
C90A H90B 0.9800 . ?
C90A H90C 0.9800 . ?
C91A H91A 0.9900 . ?
C91A H91B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl2B Pd1B I3B 90.4(7) . . ?
Cl2B Pd1B I4B 99.4(7) . . ?
I3B Pd1B I4B 169.7(3) . . ?
Cl3B Pd1B I2B 103(3) . . ?
Cl3B Pd1B Cl4B 171(5) . . ?
Cl4B Pd1B I2B 85(4) . . ?
C19B Pd1B I2B 172.2(8) . . ?
C19B Pd1B Cl2B 175.2(8) . . ?
C19B Pd1B I3B 89.0(5) . . ?
C19B Pd1B Cl3B 76(3) . . ?
C19B Pd1B I4B 81.0(5) . . ?
C19B Pd1B Cl4B 96(4) . . ?
C6B C5B C10B 120.0 . . ?
C6B C5B C14B 119.8(8) . . ?
C10B C5B C14B 120.2(8) . . ?
C5B C6B C11B 120.5(8) . . ?
C7B C6B C5B 120.0 . . ?
C7B C6B C11B 119.5(8) . . ?
C6B C7B H7B 120.0 . . ?
C6B C7B C8B 120.0 . . ?
C8B C7B H7B 120.0 . . ?
C7B C8B C12B 119.9(8) . . ?
C9B C8B C7B 120.0 . . ?
C9B C8B C12B 120.1(8) . . ?
C8B C9B H9B 120.0 . . ?
C8B C9B C10B 120.0 . . ?
C10B C9B H9B 120.0 . . ?
C5B C10B C13B 120.1(8) . . ?
C9B C10B C5B 120.0 . . ?
C9B C10B C13B 119.9(8) . . ?
C6B C11B H11C 109.5 . . ?
C6B C11B H11D 109.5 . . ?
C6B C11B H11E 109.5 . . ?
H11C C11B H11D 109.5 . . ?
H11C C11B H11E 109.5 . . ?
H11D C11B H11E 109.5 . . ?
C8B C12B H12A 109.5 . . ?
C8B C12B H12B 109.5 . . ?
C8B C12B H12C 109.5 . . ?
H12A C12B H12B 109.5 . . ?
H12A C12B H12C 109.5 . . ?
H12B C12B H12C 109.5 . . ?
C10B C13B H13A 109.5 . . ?
C10B C13B H13B 109.5 . . ?
C10B C13B H13C 109.5 . . ?
H13A C13B H13B 109.5 . . ?
H13A C13B H13C 109.5 . . ?
H13B C13B H13C 109.5 . . ?
C5B C14B H14A 107.1 . . ?
C5B C14B H14B 107.1 . . ?
H14A C14B H14B 106.8 . . ?
N15B C14B C5B 121.0(17) . . ?
N15B C14B H14A 107.1 . . ?
N15B C14B H14B 107.1 . . ?
C14B N15B C16B 125.6(9) . . ?
C14B N15B C19B 126.4(9) . . ?
C16B N15B C19B 108.0 . . ?
N15B C16B H16B 126.0 . . ?
N15B C16B C17B 108.0 . . ?
C17B C16B H16B 126.0 . . ?
C16B C17B H17B 126.0 . . ?
N18B C17B C16B 108.0 . . ?
N18B C17B H17B 126.0 . . ?
C19B N18B C17B 108.0 . . ?
C20B N18B C17B 125.4(9) . . ?
C20B N18B C19B 126.5(9) . . ?
N15B C19B Pd1B 134.5(10) . . ?
N18B C19B Pd1B 117.5(10) . . ?
N18B C19B N15B 108.0 . . ?
N18B C20B H20A 108.1 . . ?
N18B C20B H20B 108.1 . . ?
N18B C20B C21B 117(2) . . ?
H20A C20B H20B 107.3 . . ?
C21B C20B H20A 108.1 . . ?
C21B C20B H20B 108.1 . . ?
C20B C21B H21A 105.9 . . ?
C20B C21B H21B 105.9 . . ?
C20B C21B C22B 126(3) . . ?
H21A C21B H21B 106.2 . . ?
C22B C21B H21A 105.9 . . ?
C22B C21B H21B 105.9 . . ?
C21B C22B H22A 106.3 . . ?
C21B C22B H22B 106.3 . . ?
H22A C22B H22B 106.4 . . ?
C23B C22B C21B 124(3) . . ?
C23B C22B H22A 106.3 . . ?
C23B C22B H22B 106.3 . . ?
C22B C23B H23B 104.8 . . ?
C22B C23B H23C 104.8 . . ?
H23B C23B H23C 105.8 . . ?
N24B C23B C22B 130(2) . . ?
N24B C23B H23B 104.8 . . ?
N24B C23B H23C 104.8 . . ?
C26B N27B C28B 108.0 . . ?
C29B N27B C28B 126.8(9) . . ?
C29B N27B C26B 125.0(9) . . ?
N27B C28B H28D 126.0 . . ?
N24B C28B N27B 108.0 . . ?
N24B C28B H28D 126.0 . . ?
C23B N24B C28B 125.8(9) . . ?
C23B N24B C25B 126.2(9) . . ?
C28B N24B C25B 108.0 . . ?
N24B C25B H25B 126.0 . . ?
N24B C25B C26B 108.0 . . ?
C26B C25B H25B 126.0 . . ?
N27B C26B C25B 108.0 . . ?
N27B C26B H26B 126.0 . . ?
C25B C26B H26B 126.0 . . ?
N27B C29B H29A 108.3 . . ?
N27B C29B H29B 108.3 . . ?
N27B C29B C30B 115.9(19) . . ?
H29A C29B H29B 107.4 . . ?
C30B C29B H29A 108.3 . . ?
C30B C29B H29B 108.3 . . ?
C35B C30B C29B 119.5(8) . . ?
C35B C30B C31B 120.0 . . ?
C31B C30B C29B 120.5(8) . . ?
C30B C35B C34B 120.0 . . ?
C30B C35B C38B 120.7(8) . . ?
C34B C35B C38B 119.2(8) . . ?
C35B C34B H34B 120.0 . . ?
C33B C34B C35B 120.0 . . ?
C33B C34B H34B 120.0 . . ?
C34B C33B C32B 120.0 . . ?
C34B C33B C37B 119.3(8) . . ?
C32B C33B C37B 120.6(8) . . ?
C33B C32B H32B 120.0 . . ?
C31B C32B C33B 120.0 . . ?
C31B C32B H32B 120.0 . . ?
C30B C31B C36B 120.3(8) . . ?
C32B C31B C30B 120.0 . . ?
C32B C31B C36B 119.4(8) . . ?
C31B C36B H36A 109.5 . . ?
C31B C36B H36B 109.5 . . ?
C31B C36B H36C 109.5 . . ?
H36A C36B H36B 109.5 . . ?
H36A C36B H36C 109.5 . . ?
H36B C36B H36C 109.5 . . ?
C33B C37B H37A 109.5 . . ?
C33B C37B H37B 109.5 . . ?
C33B C37B H37C 109.5 . . ?
H37A C37B H37B 109.5 . . ?
H37A C37B H37C 109.5 . . ?
H37B C37B H37C 109.5 . . ?
C35B C38B H38A 109.5 . . ?
C35B C38B H38B 109.5 . . ?
C35B C38B H38C 109.5 . . ?
H38A C38B H38B 109.5 . . ?
H38A C38B H38C 109.5 . . ?
H38B C38B H38C 109.5 . . ?
C1A C2A C3A 120.0 . . ?
C1A C2A C11A 119.4(7) . . ?
C3A C2A C11A 120.5(7) . . ?
C2A C1A O7A 119.6(7) . . ?
C6A C1A C2A 120.0 . . ?
C6A C1A O7A 120.4(7) . . ?
C1A C6A H6A 120.0 . . ?
C5A C6A C1A 120.0 . . ?
C5A C6A H6A 120.0 . . ?
C6A C5A C4A 120.0 . . ?
C6A C5A C91A 121.1(7) . . ?
C4A C5A C91A 118.9(7) . . ?
C5A C4A O9A 118.3(7) . . ?
C3A C4A C5A 120.0 . . ?
C3A C4A O9A 121.7(7) . . ?
C2A C3A H3A 120.0 . . ?
C4A C3A C2A 120.0 . . ?
C4A C3A H3A 120.0 . . ?
C1A O7A C8A 116.2(15) . . ?
O7A C8A H8AA 109.5 . . ?
O7A C8A H8AB 109.5 . . ?
O7A C8A H8AC 109.5 . . ?
H8AA C8A H8AB 109.5 . . ?
H8AA C8A H8AC 109.5 . . ?
H8AB C8A H8AC 109.5 . . ?
C4A O9A C10A 118.5(15) . . ?
O9A C10A H10A 109.5 . . ?
O9A C10A H10B 109.5 . . ?
O9A C10A H10C 109.5 . . ?
H10A C10A H10B 109.5 . . ?
H10A C10A H10C 109.5 . . ?
H10B C10A H10C 109.5 . . ?
C2A C11A H11A 110.7 . . ?
C2A C11A H11B 110.7 . . ?
H11A C11A H11B 108.8 . . ?
C25A C11A C2A 105.2(13) . . ?
C25A C11A H11A 110.7 . . ?
C25A C11A H11B 110.7 . . ?
C21A C22A C23A 120.0 . . ?
C21A C22A C31A 119.7(7) . . ?
C23A C22A C31A 120.3(7) . . ?
C22A C21A C26A 120.0 . . ?
C22A C21A O27A 119.2(8) . . ?
C26A C21A O27A 120.8(8) . . ?
C21A C26A H26A 120.0 . . ?
C21A C26A C25A 120.0 . . ?
C25A C26A H26A 120.0 . . ?
C26A C25A C11A 120.1(7) . . ?
C26A C25A C24A 120.0 . . ?
C24A C25A C11A 119.9(7) . . ?
C25A C24A O29A 120.5(8) . . ?
C23A C24A C25A 120.0 . . ?
C23A C24A O29A 119.5(8) . . ?
C22A C23A H23A 120.0 . . ?
C24A C23A C22A 120.0 . . ?
C24A C23A H23A 120.0 . . ?
C21A O27A C28A 115.8(16) . . ?
O27A C28A H28A 109.5 . . ?
O27A C28A H28B 109.5 . . ?
O27A C28A H28C 109.5 . . ?
H28A C28A H28B 109.5 . . ?
H28A C28A H28C 109.5 . . ?
H28B C28A H28C 109.5 . . ?
C24A O29A C30A 116.1(16) . . ?
O29A C30A H30A 109.5 . . ?
O29A C30A H30B 109.5 . . ?
O29A C30A H30C 109.5 . . ?
H30A C30A H30B 109.5 . . ?
H30A C30A H30C 109.5 . . ?
H30B C30A H30C 109.5 . . ?
C22A C31A H31A 109.3 . . ?
C22A C31A H31B 109.3 . . ?
H31A C31A H31B 107.9 . . ?
C45A C31A C22A 111.7(9) . . ?
C45A C31A H31A 109.3 . . ?
C45A C31A H31B 109.3 . . ?
C43A C42A C41A 120.0 . . ?
C43A C42A C51A 121.0(7) . . ?
C41A C42A C51A 119.0(7) . . ?
C42A C43A H43A 120.0 . . ?
C44A C43A C42A 120.0 . . ?
C44A C43A H43A 120.0 . . ?
C43A C44A O49A 121.4(8) . . ?
C45A C44A C43A 120.0 . . ?
C45A C44A O49A 118.6(7) . . ?
C44A C45A C31A 119.8(7) . . ?
C46A C45A C31A 120.2(7) . . ?
C46A C45A C44A 120.0 . . ?
C45A C46A H46A 120.0 . . ?
C45A C46A C41A 120.0 . . ?
C41A C46A H46A 120.0 . . ?
C42A C41A O47A 120.0(8) . . ?
C46A C41A C42A 120.0 . . ?
C46A C41A O47A 120.0(8) . . ?
C41A O47A C48A 118.8(16) . . ?
O47A C48A H48A 109.5 . . ?
O47A C48A H48B 109.5 . . ?
O47A C48A H48C 109.5 . . ?
H48A C48A H48B 109.5 . . ?
H48A C48A H48C 109.5 . . ?
H48B C48A H48C 109.5 . . ?
C44A O49A C50A 117.8(16) . . ?
O49A C50A H50A 109.5 . . ?
O49A C50A H50B 109.5 . . ?
O49A C50A H50C 109.5 . . ?
H50A C50A H50B 109.5 . . ?
H50A C50A H50C 109.5 . . ?
H50B C50A H50C 109.5 . . ?
C42A C51A H51A 110.1 . . ?
C42A C51A H51B 110.1 . . ?
H51A C51A H51B 108.4 . . ?
C65A C51A C42A 108.1(9) . . ?
C65A C51A H51A 110.1 . . ?
C65A C51A H51B 110.1 . . ?
C63A C62A C61A 120.0 . . ?
C63A C62A C71A 121.0(7) . . ?
C61A C62A C71A 119.0(7) . . ?
C62A C63A H63A 120.0 . . ?
C64A C63A C62A 120.0 . . ?
C64A C63A H63A 120.0 . . ?
C63A C64A C65A 120.0 . . ?
C63A C64A O69A 120.6(8) . . ?
C65A C64A O69A 119.4(8) . . ?
C64A C65A C51A 119.0(7) . . ?
C64A C65A C66A 120.0 . . ?
C66A C65A C51A 121.0(7) . . ?
C65A C66A H66A 120.0 . . ?
C61A C66A C65A 120.0 . . ?
C61A C66A H66A 120.0 . . ?
C62A C61A O67A 118.6(8) . . ?
C66A C61A C62A 120.0 . . ?
C66A C61A O67A 121.4(8) . . ?
C61A O67A C68A 116.5(16) . . ?
O67A C68A H68A 109.5 . . ?
O67A C68A H68B 109.5 . . ?
O67A C68A H68C 109.5 . . ?
H68A C68A H68B 109.5 . . ?
H68A C68A H68C 109.5 . . ?
H68B C68A H68C 109.5 . . ?
C64A O69A C70A 115.3(15) . . ?
O69A C70A H70A 109.5 . . ?
O69A C70A H70B 109.5 . . ?
O69A C70A H70C 109.5 . . ?
H70A C70A H70B 109.5 . . ?
H70A C70A H70C 109.5 . . ?
H70B C70A H70C 109.5 . . ?
C62A C71A H71A 110.9 . . ?
C62A C71A H71B 110.9 . . ?
C62A C71A C85A 104.2(9) . . ?
H71A C71A H71B 108.9 . . ?
C85A C71A H71A 110.9 . . ?
C85A C71A H71B 110.9 . . ?
C81A C82A C83A 120.0 . . ?
C81A C82A C91A 119.1(7) . . ?
C83A C82A C91A 120.9(7) . . ?
C82A C81A O87A 119.4(7) . . ?
C86A C81A C82A 120.0 . . ?
C86A C81A O87A 120.6(7) . . ?
C81A C86A H86A 120.0 . . ?
C81A C86A C85A 120.0 . . ?
C85A C86A H86A 120.0 . . ?
C86A C85A C71A 120.1(7) . . ?
C84A C85A C71A 119.9(7) . . ?
C84A C85A C86A 120.0 . . ?
C85A C84A C83A 120.0 . . ?
C85A C84A O89A 118.6(7) . . ?
C83A C84A O89A 121.4(7) . . ?
C82A C83A H83A 120.0 . . ?
C84A C83A C82A 120.0 . . ?
C84A C83A H83A 120.0 . . ?
C81A O87A C88A 114.0(15) . . ?
O87A C88A H88A 109.5 . . ?
O87A C88A H88B 109.5 . . ?
O87A C88A H88C 109.5 . . ?
H88A C88A H88B 109.5 . . ?
H88A C88A H88C 109.5 . . ?
H88B C88A H88C 109.5 . . ?
C84A O89A C90A 119.6(13) . . ?
O89A C90A H90A 109.5 . . ?
O89A C90A H90B 109.5 . . ?
O89A C90A H90C 109.5 . . ?
H90A C90A H90B 109.5 . . ?
H90A C90A H90C 109.5 . . ?
H90B C90A H90C 109.5 . . ?
C5A C91A H91A 108.3 . . ?
C5A C91A H91B 108.3 . . ?
C82A C91A C5A 115.9(14) . . ?
C82A C91A H91A 108.3 . . ?
C82A C91A H91B 108.3 . . ?
H91A C91A H91B 107.4 . . ?

loop_
_audit_author_email
pcxpl@exmail.nottingham.ac.uk
william.lewis@nottingham.ac.uk
''
_olex2_date_sample_data_collection 2018-03-20
_olex2_date_sample_submission    2018-03-12
_olex2_exptl_crystal_mounting_method 'in fomblin film on a micromount'
_olex2_submission_original_sample_id PL411
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.174
_oxdiff_exptl_absorpt_empirical_full_min 0.531
####################################################################### 
# 
# 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_opelld
_database_code_depnum_ccdc_archive 'CCDC 1553406'
_audit_update_record             
;
2017-05-31 deposited with the CCDC.
2018-10-31 downloaded from the CCDC.
;
_nottingham_internal_coll_name   OPELLD
_nottingham_internal_coll_number 16277
_nottingham_internal_coll_client PEL/NRC
_nottingham_internal_coll_type   custom
_nottingham_internal_coll_frame_method 'ofand \w scans'
_nottingham_internal_coll_frame_time 'degrees,, 5.00, 20.00'
_nottingham_internal_coll_frame_width 'in, 1.00'
_nottingham_internal_coll_user   pcxpl
_nottingham_internal_coll_date   12/07/2016
_nottingham_internal_coll_location NOTTS
_nottingham_internal_coll_instrument 'GVB, PL13110001'
_nottingham_internal_NCS_number  ?
_nottingham_internal_process_date 21/07/2016
_nottingham_internal_process_user pczcrp
_nottingham_internal_solution_date 21/07/2016
_nottingham_internal_solution_user pczcrp
_nottingham_internal_refinement_date 21/07/2016
_nottingham_internal_refinement_user pczcrp
_nottingham_internal_self_archive_date 21/07/2016
_nottingham_internal_self_validation_date ?
_nottingham_internal_self_validation_user ?
_nottingham_internal_validation_date ?
_nottingham_internal_validation_user ?
_nottingham_internal_archive_date ?
_refine_special_details          
'Enhanced rigid bond and similarity restraints were applied to the thermal parameters of all atoms.'
_vrf_PLAT342_opelld              
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.02187 Ang.  
RESPONSE: This reflects the relatively poor quality of the diffraction data.
;
_audit_creation_date             2017-05-12
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5335)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C45 H50 O10, C32 H44 N4, 2(C H2 Cl2), 2(I)'
_chemical_formula_sum            'C79 H98 Cl4 I2 N4 O10'
_chemical_formula_weight         1659.21
_chemical_melting_point          ?
_chemical_oxdiff_formula         C77H94N4O10I2
_chemical_oxdiff_usercomment     
'OPELLD #16277 GVB-1105 FOMBLIN ON MICROMOUNT FOR PEL/NRC'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.3257 6.8362 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   20.0828(3)
_cell_length_b                   12.8444(2)
_cell_length_c                   31.5223(5)
_cell_angle_alpha                90
_cell_angle_beta                 102.9695(15)
_cell_angle_gamma                90
_cell_volume                     7923.8(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    48424
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      73.6940
_cell_measurement_theta_min      3.4810
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    7.939
_exptl_absorpt_correction_T_max  0.196
_exptl_absorpt_correction_T_min  0.011
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.391
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             3416
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
11 0 8 0.0976
0 0 1 0.0525
0 0 -1 0.0525
-1 0 5 0.0574
1 0 -5 0.0574
-11 0 -8 0.0976
0 8 1 0.1843
-8 1 19 0.0844
8 -1 -19 0.0844
0 -8 6 0.1804
0 8 -6 0.1804
0 -8 -1 0.1843

_exptl_crystal_size_max          0.386
_exptl_crystal_size_mid          0.253
_exptl_crystal_size_min          0.105
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
10.9895 0.0031 7.9700 0.9865 -0.2459 -0.1726
-0.0002 -0.0003 1.0004 0.0182 -0.0467 -0.0023
0.0002 0.0003 -1.0004 -0.0182 0.0467 0.0023
-0.9999 -0.0023 5.0051 0.0144 -0.2453 0.0028
0.9999 0.0023 -5.0051 -0.0144 0.2453 -0.0028
-10.9895 -0.0031 -7.9700 -0.9865 0.2459 0.1726
0.0190 7.9905 1.0674 0.1918 -0.0283 0.9398
-7.9938 0.9881 19.0407 -0.2448 -0.9787 0.1874
7.9938 -0.9881 -19.0407 0.2448 0.9787 -0.1874
-0.0201 -7.9930 5.9355 -0.0646 -0.2988 -0.9556
0.0201 7.9930 -5.9355 0.0646 0.2988 0.9556
-0.0190 -7.9905 -1.0674 -0.1918 0.0283 -0.9398

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0850
_diffrn_reflns_av_unetI/netI     0.0356
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            95903
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        66.599
_diffrn_reflns_theta_max         66.599
_diffrn_reflns_theta_min         3.730
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120(2)
_diffrn_crystal_treatment        'flash frozen in gaseous N2'
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 5.2349
_diffrn_detector_type            'Agilent Diffraction Atlas S2 detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     16.00 113.00   1.00    5.00    --   42.83  57.00 -30.00   97
  2  ω    -20.00  83.00   1.00    5.00    --   42.83 -99.00-180.00  103
  3  ω     20.00 115.00   1.00    5.00    --   42.83  38.00  60.00   95
  4  ω     30.00  91.00   1.00   20.00    --  104.50 -30.00  90.00   61
  5  ω     23.00 109.00   1.00   20.00    --  104.50 -94.00 -30.00   86
  6  ω     30.00  91.00   1.00   20.00    --  104.50 -30.00-180.00   61
  7  ω     33.00  98.00   1.00   20.00    --  104.50 -45.00-150.00   65
  8  ω     24.00 150.00   1.00   20.00    --  104.50 -15.00-150.00  126
  9  ω     33.00  98.00   1.00   20.00    --  104.50 -45.00 -60.00   65
 10  ω     30.00  91.00   1.00   20.00    --  104.50 -30.00 150.00   61
 11  ω     23.00 109.00   1.00   20.00    --  104.50 -94.00  60.00   86
 12  ω    -30.00  65.00   1.00    5.00    --   42.83 -38.00  30.00   95
 13  ω     16.00 113.00   1.00    5.00    --   42.83  57.00 120.00   97
 14  ω     11.00 117.00   1.00    5.00    --   42.83  77.00-180.00  106
 15  ω     23.00 109.00   1.00   20.00    --  104.50 -94.00 150.00   86
 16  ω     59.00 178.00   1.00   20.00    --  104.50  15.00   0.00  119
 17  ω     77.00 175.00   1.00   20.00    --  104.50  61.00  60.00   98
 18  ω     77.00 175.00   1.00   20.00    --  104.50  61.00-180.00   98
 19  ω     77.00 175.00   1.00   20.00    --  104.50  61.00 120.00   98
 20  ω     80.00 176.00   1.00   20.00    --  104.50  45.00-120.00   96
 21  ω    -94.00  -2.00   1.00    5.00    --  -38.50 125.00-120.00   92
 22  ω     11.00 117.00   1.00    5.00    --   42.83  77.00  30.00  106
 23  ω     11.00 117.00   1.00    5.00    --   42.83  77.00 -90.00  106
 24  ω     73.00 102.00   1.00   20.00    --  104.50  77.00   0.00   29
;
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'GV1000, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0765759000
_diffrn_orient_matrix_UB_12      0.0213931000
_diffrn_orient_matrix_UB_13      0.0181832000
_diffrn_orient_matrix_UB_21      0.0115005000
_diffrn_orient_matrix_UB_22      0.0026708000
_diffrn_orient_matrix_UB_23      -0.0467088000
_diffrn_orient_matrix_UB_31      -0.0141361000
_diffrn_orient_matrix_UB_32      0.1179446000
_diffrn_orient_matrix_UB_33      -0.0022148000
_diffrn_radiation_collimation    'focusing mirrors'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_wavelength_determination fundamental
_diffrn_radiation_xray_symbol    K-L~2,3~
_diffrn_source                   'microfocus sealed tube'
_diffrn_source_current           0.8
_diffrn_source_power             0.04
_diffrn_source_target            Cu
_diffrn_source_type              'Agilent Diffraction microfocus tube'
_diffrn_source_voltage           50
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                13416
_reflns_number_total             14000
_reflns_odcompleteness_completeness 99.96
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.49
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         2.278
_refine_diff_density_min         -1.950
_refine_diff_density_rms         0.175
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     908
_refine_ls_number_reflns         14000
_refine_ls_number_restraints     1350
_refine_ls_R_factor_all          0.1512
_refine_ls_R_factor_gt           0.1494
_refine_ls_restrained_S_all      1.052
_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)+(0.0526P)²+234.3887P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3317
_refine_ls_wR_factor_ref         0.3323
_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. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02
3. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4.a Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C14(H14A,H14B), C21(H21A,H21B), C28(H28A,H28B), C35(H35A,H35B),
 C55(H55A,H55B), C59(H59A,H59B), C60(H60A,H60B), C61(H61A,H61B), C62(H62A,H62B),
  C63(H63A,H63B), C64(H64A,H64B), C68(H68A,H68B), C1C(H1CA,H1CB), C2C(H2CA,H2CB)
4.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C5(H5), C9(H9), C12(H12), C16(H16), C19(H19), C23(H23), C26(H26),
 C30(H30), C33(H33), C47(H47), C51(H51), C56(H56), C57(H57), C58(H58), C65(H65),
  C66(H66), C67(H67), C71(H71), C73(H73)
4.c Idealised Me refined as rotating group:
 C36(H36A,H36B,H36C), C37(H37A,H37B,H37C), C38(H38A,H38B,H38C), C39(H39A,H39B,
 H39C), C40(H40A,H40B,H40C), C41(H41A,H41B,H41C), C42(H42A,H42B,H42C), C43(H43A,
 H43B,H43C), C44(H44A,H44B,H44C), C45(H45A,H45B,H45C), C52(H52A,H52B,H52C),
 C53(H53A,H53B,H53C), C54(H54A,H54B,H54C), C75(H75A,H75B,H75C), C76(H76A,H76B,
 H76C), C77(H77A,H77B,H77C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   difmap
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
O1 O 0.6645(4) 0.1985(7) 0.3135(3) 0.0456(18) Uani 1 1 d . U . . .
O2 O 0.5946(5) 0.3368(8) 0.1446(3) 0.057(2) Uani 1 1 d . U . . .
O3 O 0.5176(4) 0.5247(7) 0.2721(3) 0.0469(19) Uani 1 1 d . U . . .
O4 O 0.6017(4) 0.7142(7) 0.1372(3) 0.0492(19) Uani 1 1 d . U . . .
O5 O 0.6638(4) 0.8481(6) 0.3035(3) 0.0442(18) Uani 1 1 d . U . . .
O6 O 0.8463(4) 0.8091(7) 0.1974(3) 0.0482(19) Uani 1 1 d . U . . .
O7 O 0.9066(5) 0.7005(8) 0.3665(4) 0.064(2) Uani 1 1 d . U . . .
O8 O 0.9766(4) 0.4811(7) 0.2331(3) 0.053(2) Uani 1 1 d . U . . .
O9 O 0.9044(5) 0.3197(8) 0.3690(3) 0.055(2) Uani 1 1 d . U . . .
O10 O 0.8301(4) 0.1701(7) 0.2010(3) 0.0460(18) Uani 1 1 d . U . . .
C1 C 0.6821(6) 0.1959(9) 0.2420(5) 0.043(2) Uani 1 1 d . U . . .
C2 C 0.6660(7) 0.2284(10) 0.2009(5) 0.049(2) Uani 1 1 d . U . . .
H2 H 0.6917 0.2035 0.1812 0.059 Uiso 1 1 calc R . . . .
C3 C 0.6112(7) 0.2994(10) 0.1857(5) 0.051(2) Uani 1 1 d . U . . .
C4 C 0.5738(6) 0.3325(10) 0.2147(5) 0.044(2) Uani 1 1 d . U . . .
C5 C 0.5905(6) 0.3034(10) 0.2575(5) 0.046(2) Uani 1 1 d . U . . .
H5 H 0.5653 0.3303 0.2772 0.055 Uiso 1 1 calc R . . . .
C6 C 0.6458(6) 0.2325(10) 0.2728(5) 0.045(2) Uani 1 1 d . U . . .
C7 C 0.5138(6) 0.4064(10) 0.2001(5) 0.050(2) Uani 1 1 d . U . . .
H7A H 0.4896 0.3875 0.1702 0.060 Uiso 1 1 calc R . . . .
H7B H 0.4814 0.3967 0.2193 0.060 Uiso 1 1 calc R . . . .
C8 C 0.5336(6) 0.5194(10) 0.2007(5) 0.042(2) Uani 1 1 d . U . . .
C9 C 0.5537(6) 0.5656(10) 0.1673(5) 0.047(2) Uani 1 1 d . U . . .
H9 H 0.5518 0.5275 0.1413 0.057 Uiso 1 1 calc R . . . .
C10 C 0.5771(6) 0.6674(10) 0.1701(5) 0.046(2) Uani 1 1 d . U . . .
C11 C 0.5787(6) 0.7257(10) 0.2074(4) 0.043(2) Uani 1 1 d . U . . .
C12 C 0.5579(6) 0.6790(10) 0.2415(5) 0.045(2) Uani 1 1 d . U . . .
H12 H 0.5586 0.7184 0.2671 0.054 Uiso 1 1 calc R . . . .
C13 C 0.5357(6) 0.5752(10) 0.2399(5) 0.044(2) Uani 1 1 d . U . . .
C14 C 0.6069(6) 0.8359(10) 0.2125(5) 0.049(2) Uani 1 1 d . U . . .
H14A H 0.5834 0.8759 0.2317 0.058 Uiso 1 1 calc R . . . .
H14B H 0.5976 0.8705 0.1837 0.058 Uiso 1 1 calc R . . . .
C15 C 0.6835(6) 0.8357(9) 0.2318(4) 0.041(2) Uani 1 1 d . U . . .
C16 C 0.7296(6) 0.8262(10) 0.2062(5) 0.046(2) Uani 1 1 d . U . . .
H16 H 0.7138 0.8241 0.1754 0.055 Uiso 1 1 calc R . . . .
C17 C 0.8002(6) 0.8194(10) 0.2245(5) 0.047(2) Uani 1 1 d . U . . .
C18 C 0.8242(6) 0.8204(10) 0.2681(5) 0.046(2) Uani 1 1 d . U . . .
C19 C 0.7787(7) 0.8348(10) 0.2950(5) 0.049(2) Uani 1 1 d . U . . .
H19 H 0.7955 0.8408 0.3256 0.059 Uiso 1 1 calc R . . . .
C20 C 0.7079(7) 0.8406(10) 0.2770(5) 0.046(2) Uani 1 1 d . U . . .
C21 C 0.9002(7) 0.8107(11) 0.2903(5) 0.055(3) Uani 1 1 d . U . . .
H21A H 0.9081 0.8418 0.3197 0.066 Uiso 1 1 calc R . . . .
H21B H 0.9275 0.8504 0.2733 0.066 Uiso 1 1 calc R . . . .
C22 C 0.9246(6) 0.6967(11) 0.2941(5) 0.052(2) Uani 1 1 d . U . . .
C23 C 0.9402(6) 0.6449(11) 0.2613(5) 0.052(2) Uani 1 1 d . U . . .
H23 H 0.9378 0.6788 0.2342 0.062 Uiso 1 1 calc R . . . .
C24 C 0.9603(7) 0.5393(11) 0.2665(5) 0.053(2) Uani 1 1 d . U . . .
C25 C 0.9661(6) 0.4902(11) 0.3050(5) 0.049(2) Uani 1 1 d . U . . .
C26 C 0.9498(7) 0.5429(11) 0.3395(5) 0.055(2) Uani 1 1 d . U . . .
H26 H 0.9543 0.5086 0.3667 0.066 Uiso 1 1 calc R . . . .
C27 C 0.9263(7) 0.6488(12) 0.3350(5) 0.058(2) Uani 1 1 d . U . . .
C28 C 0.9862(6) 0.3763(11) 0.3119(5) 0.054(3) Uani 1 1 d . U . . .
H28A H 1.0209 0.3599 0.2951 0.065 Uiso 1 1 calc R . . . .
H28B H 1.0073 0.3650 0.3431 0.065 Uiso 1 1 calc R . . . .
C29 C 0.9263(6) 0.3022(10) 0.2983(5) 0.047(2) Uani 1 1 d . U . . .
C30 C 0.9092(7) 0.2655(11) 0.2577(5) 0.053(2) Uani 1 1 d . U . . .
H30 H 0.9374 0.2809 0.2380 0.064 Uiso 1 1 calc R . . . .
C31 C 0.8496(7) 0.2036(10) 0.2434(5) 0.049(2) Uani 1 1 d . U . . .
C32 C 0.8098(6) 0.1808(10) 0.2727(5) 0.046(2) Uani 1 1 d . U . . .
C33 C 0.8270(7) 0.2188(11) 0.3140(5) 0.053(2) Uani 1 1 d . U . . .
H33 H 0.7994 0.2017 0.3339 0.063 Uiso 1 1 calc R . . . .
C34 C 0.8853(7) 0.2836(11) 0.3282(5) 0.052(2) Uani 1 1 d . U . . .
C35 C 0.7433(6) 0.1215(10) 0.2586(5) 0.050(2) Uani 1 1 d . U . . .
H35A H 0.7349 0.0805 0.2835 0.060 Uiso 1 1 calc R . . . .
H35B H 0.7471 0.0722 0.2351 0.060 Uiso 1 1 calc R . . . .
C36 C 0.6266(8) 0.2295(13) 0.3442(5) 0.061(4) Uani 1 1 d . U . . .
H36A H 0.5782 0.2126 0.3330 0.092 Uiso 1 1 calc GR . . . .
H36B H 0.6316 0.3047 0.3491 0.092 Uiso 1 1 calc GR . . . .
H36C H 0.6437 0.1927 0.3717 0.092 Uiso 1 1 calc GR . . . .
C37 C 0.6045(11) 0.2784(15) 0.1118(6) 0.086(5) Uani 1 1 d . U . . .
H37A H 0.5862 0.3142 0.0842 0.130 Uiso 1 1 calc GR . . . .
H37B H 0.5810 0.2115 0.1121 0.130 Uiso 1 1 calc GR . . . .
H37C H 0.6535 0.2662 0.1150 0.130 Uiso 1 1 calc GR . . . .
C38 C 0.5056(8) 0.5809(12) 0.3084(5) 0.059(3) Uani 1 1 d . U . . .
H38A H 0.4709 0.6345 0.2984 0.089 Uiso 1 1 calc GR . . . .
H38B H 0.5482 0.6139 0.3239 0.089 Uiso 1 1 calc GR . . . .
H38C H 0.4894 0.5330 0.3281 0.089 Uiso 1 1 calc GR . . . .
C39 C 0.5971(9) 0.6625(12) 0.0986(5) 0.065(4) Uani 1 1 d . U . . .
H39A H 0.6243 0.6991 0.0810 0.097 Uiso 1 1 calc GR . . . .
H39B H 0.5493 0.6598 0.0827 0.097 Uiso 1 1 calc GR . . . .
H39C H 0.6146 0.5915 0.1045 0.097 Uiso 1 1 calc GR . . . .
C40 C 0.6576(9) 0.9459(12) 0.3217(6) 0.067(4) Uani 1 1 d . U . . .
H40A H 0.6255 0.9887 0.3007 0.100 Uiso 1 1 calc GR . . . .
H40B H 0.7023 0.9800 0.3288 0.100 Uiso 1 1 calc GR . . . .
H40C H 0.6404 0.9376 0.3482 0.100 Uiso 1 1 calc GR . . . .
C41 C 0.8234(8) 0.8041(13) 0.1536(5) 0.064(4) Uani 1 1 d . U . . .
H41A H 0.8605 0.7810 0.1403 0.097 Uiso 1 1 calc GR . . . .
H41B H 0.8077 0.8732 0.1424 0.097 Uiso 1 1 calc GR . . . .
H41C H 0.7853 0.7546 0.1464 0.097 Uiso 1 1 calc GR . . . .
C42 C 0.9145(9) 0.6534(14) 0.4079(6) 0.075(4) Uani 1 1 d . U . . .
H42A H 0.8939 0.5838 0.4046 0.112 Uiso 1 1 calc GR . . . .
H42B H 0.8918 0.6961 0.4263 0.112 Uiso 1 1 calc GR . . . .
H42C H 0.9632 0.6475 0.4216 0.112 Uiso 1 1 calc GR . . . .
C43 C 0.9736(8) 0.5285(14) 0.1929(6) 0.069(4) Uani 1 1 d . U . . .
H43A H 0.9901 0.4798 0.1736 0.103 Uiso 1 1 calc GR . . . .
H43B H 1.0023 0.5910 0.1970 0.103 Uiso 1 1 calc GR . . . .
H43C H 0.9262 0.5479 0.1798 0.103 Uiso 1 1 calc GR . . . .
C44 C 0.8594(9) 0.3140(14) 0.3975(6) 0.072(4) Uani 1 1 d . U . . .
H44A H 0.8146 0.3415 0.3829 0.108 Uiso 1 1 calc GR . . . .
H44B H 0.8778 0.3552 0.4237 0.108 Uiso 1 1 calc GR . . . .
H44C H 0.8546 0.2413 0.4057 0.108 Uiso 1 1 calc GR . . . .
C45 C 0.8662(9) 0.0863(13) 0.1887(6) 0.072(4) Uani 1 1 d . U . . .
H45A H 0.8539 0.0784 0.1570 0.108 Uiso 1 1 calc GR . . . .
H45B H 0.8546 0.0224 0.2025 0.108 Uiso 1 1 calc GR . . . .
H45C H 0.9154 0.0993 0.1982 0.108 Uiso 1 1 calc GR . . . .
N1 N 0.8405(8) 0.4381(11) 0.0768(5) 0.079(3) Uani 1 1 d . U . . .
N2 N 0.7852(8) 0.4452(12) 0.1293(5) 0.081(3) Uani 1 1 d . U . . .
N3 N 0.7026(6) 0.5967(11) 0.3827(5) 0.073(2) Uani 1 1 d . U . . .
N4 N 0.6414(6) 0.5887(10) 0.4294(5) 0.066(2) Uani 1 1 d . U . . .
C46 C 1.0905(11) 0.4689(16) 0.0699(6) 0.090(4) Uani 1 1 d . U . . .
C47 C 1.0566(11) 0.5433(15) 0.0840(6) 0.088(4) Uani 1 1 d . U . . .
H47 H 1.0816 0.5973 0.1011 0.106 Uiso 1 1 calc R . . . .
C48 C 0.9832(10) 0.5473(14) 0.0749(6) 0.083(3) Uani 1 1 d . U . . .
C49 C 0.9480(10) 0.4652(14) 0.0486(6) 0.083(3) Uani 1 1 d . U . . .
C50 C 0.9838(11) 0.3878(15) 0.0341(6) 0.086(3) Uani 1 1 d . U . . .
C51 C 1.0562(11) 0.3888(15) 0.0425(6) 0.089(3) Uani 1 1 d . U . . .
H51 H 1.0807 0.3379 0.0303 0.107 Uiso 1 1 calc R . . . .
C52 C 1.1689(11) 0.4688(18) 0.0804(7) 0.107(5) Uani 1 1 d . U . . .
H52A H 1.1863 0.4513 0.1112 0.160 Uiso 1 1 calc GR . . . .
H52B H 1.1855 0.5379 0.0746 0.160 Uiso 1 1 calc GR . . . .
H52C H 1.1851 0.4170 0.0623 0.160 Uiso 1 1 calc GR . . . .
C53 C 0.9460(11) 0.6354(15) 0.0885(6) 0.093(5) Uani 1 1 d . U . . .
H53A H 0.9114 0.6091 0.1033 0.140 Uiso 1 1 calc GR . . . .
H53B H 0.9236 0.6756 0.0628 0.140 Uiso 1 1 calc GR . . . .
H53C H 0.9781 0.6803 0.1084 0.140 Uiso 1 1 calc GR . . . .
C54 C 0.9490(11) 0.2963(14) 0.0070(6) 0.095(5) Uani 1 1 d . U . . .
H54A H 0.9271 0.2517 0.0251 0.143 Uiso 1 1 calc GR . . . .
H54B H 0.9832 0.2559 -0.0038 0.143 Uiso 1 1 calc GR . . . .
H54C H 0.9145 0.3226 -0.0177 0.143 Uiso 1 1 calc GR . . . .
C55 C 0.8701(10) 0.4644(14) 0.0389(6) 0.082(3) Uani 1 1 d . U . . .
H55A H 0.8532 0.5339 0.0279 0.098 Uiso 1 1 calc R . . . .
H55B H 0.8532 0.4133 0.0154 0.098 Uiso 1 1 calc R . . . .
C56 C 0.8000(10) 0.4958(15) 0.0941(6) 0.081(3) Uani 1 1 d . U . . .
H56 H 0.7833 0.5626 0.0839 0.097 Uiso 1 1 calc R . . . .
C57 C 0.8545(10) 0.3447(14) 0.1005(6) 0.083(3) Uani 1 1 d . U . . .
H57 H 0.8821 0.2883 0.0953 0.100 Uiso 1 1 calc R . . . .
C58 C 0.8204(10) 0.3531(14) 0.1318(6) 0.084(3) Uani 1 1 d . U . . .
H58 H 0.8203 0.3015 0.1533 0.101 Uiso 1 1 calc R . . . .
C59 C 0.7414(9) 0.4860(15) 0.1586(6) 0.084(3) Uani 1 1 d . U . . .
H59A H 0.7275 0.5583 0.1501 0.100 Uiso 1 1 calc R . . . .
H59B H 0.6996 0.4431 0.1548 0.100 Uiso 1 1 calc R . . . .
C60 C 0.7781(9) 0.4839(14) 0.2045(6) 0.078(3) Uani 1 1 d . U . . .
H60A H 0.8176 0.5319 0.2090 0.093 Uiso 1 1 calc R . . . .
H60B H 0.7954 0.4128 0.2125 0.093 Uiso 1 1 calc R . . . .
C61 C 0.7305(8) 0.5164(13) 0.2327(6) 0.072(3) Uani 1 1 d . U . . .
H61A H 0.6914 0.4676 0.2276 0.087 Uiso 1 1 calc R . . . .
H61B H 0.7124 0.5863 0.2233 0.087 Uiso 1 1 calc R . . . .
C62 C 0.7614(8) 0.5199(13) 0.2813(6) 0.073(3) Uani 1 1 d . U . . .
H62A H 0.7808 0.4506 0.2908 0.087 Uiso 1 1 calc R . . . .
H62B H 0.7995 0.5706 0.2868 0.087 Uiso 1 1 calc R . . . .
C63 C 0.7127(8) 0.5487(14) 0.3081(6) 0.074(3) Uani 1 1 d . U . . .
H63A H 0.6791 0.4917 0.3070 0.089 Uiso 1 1 calc R . . . .
H63B H 0.6874 0.6118 0.2957 0.089 Uiso 1 1 calc R . . . .
C64 C 0.7487(8) 0.5697(14) 0.3560(6) 0.076(3) Uani 1 1 d . U . . .
H64A H 0.7745 0.5067 0.3681 0.091 Uiso 1 1 calc R . . . .
H64B H 0.7820 0.6270 0.3570 0.091 Uiso 1 1 calc R . . . .
C65 C 0.6850(8) 0.5380(13) 0.4139(6) 0.068(3) Uani 1 1 d . U . . .
H65 H 0.7022 0.4706 0.4227 0.082 Uiso 1 1 calc R . . . .
C66 C 0.6284(8) 0.6840(13) 0.4086(6) 0.072(3) Uani 1 1 d . U . . .
H66 H 0.5981 0.7364 0.4142 0.086 Uiso 1 1 calc R . . . .
C67 C 0.6651(8) 0.6872(14) 0.3805(6) 0.075(3) Uani 1 1 d . U . . .
H67 H 0.6665 0.7434 0.3611 0.090 Uiso 1 1 calc R . . . .
C68 C 0.6117(7) 0.5526(11) 0.4651(5) 0.060(3) Uani 1 1 d . U . . .
H68A H 0.6272 0.5990 0.4905 0.072 Uiso 1 1 calc R . . . .
H68B H 0.6289 0.4817 0.4736 0.072 Uiso 1 1 calc R . . . .
C69 C 0.5341(7) 0.5504(10) 0.4536(5) 0.054(2) Uani 1 1 d . U . . .
C70 C 0.4947(8) 0.6245(11) 0.4696(5) 0.058(3) Uani 1 1 d . U . . .
C71 C 0.4244(8) 0.6140(11) 0.4605(5) 0.056(3) Uani 1 1 d . U . . .
H71 H 0.3987 0.6610 0.4737 0.067 Uiso 1 1 calc R . . . .
C72 C 0.3904(8) 0.5389(10) 0.4333(5) 0.053(2) Uani 1 1 d . U . . .
C73 C 0.4275(7) 0.4676(10) 0.4164(5) 0.052(2) Uani 1 1 d . U . . .
H73 H 0.4041 0.4144 0.3979 0.062 Uiso 1 1 calc R . . . .
C74 C 0.5010(7) 0.4704(10) 0.4256(5) 0.051(2) Uani 1 1 d . U . . .
C75 C 0.3118(8) 0.5322(12) 0.4216(5) 0.060(3) Uani 1 1 d . U . . .
H75A H 0.2948 0.5503 0.3909 0.090 Uiso 1 1 calc GR . . . .
H75B H 0.2930 0.5809 0.4398 0.090 Uiso 1 1 calc GR . . . .
H75C H 0.2976 0.4612 0.4268 0.090 Uiso 1 1 calc GR . . . .
C76 C 0.5278(9) 0.7139(11) 0.4975(5) 0.068(4) Uani 1 1 d . U . . .
H76A H 0.5592 0.6866 0.5236 0.103 Uiso 1 1 calc GR . . . .
H76B H 0.4925 0.7562 0.5062 0.103 Uiso 1 1 calc GR . . . .
H76C H 0.5534 0.7569 0.4810 0.103 Uiso 1 1 calc GR . . . .
C77 C 0.5395(8) 0.3902(11) 0.4072(5) 0.057(3) Uani 1 1 d . U . . .
H77A H 0.5723 0.4243 0.3929 0.086 Uiso 1 1 calc GR . . . .
H77B H 0.5076 0.3482 0.3858 0.086 Uiso 1 1 calc GR . . . .
H77C H 0.5640 0.3452 0.4306 0.086 Uiso 1 1 calc GR . . . .
Cl1C Cl 0.5823(3) 0.5213(5) -0.07336(18) 0.1070(18) Uani 1 1 d . U . . .
Cl2C Cl 0.6020(4) 0.4708(5) 0.0173(2) 0.136(3) Uani 1 1 d . U . . .
C1C C 0.6441(11) 0.4931(15) -0.0241(6) 0.081(4) Uani 1 1 d . U . . .
H1CA H 0.6710 0.4309 -0.0283 0.097 Uiso 1 1 calc R . . . .
H1CB H 0.6759 0.5525 -0.0164 0.097 Uiso 1 1 calc R . . . .
Cl3C Cl 0.9147(5) 0.5218(6) 0.4994(3) 0.152(3) Uani 1 1 d . U . . .
Cl4C Cl 0.8916(3) 0.4684(5) 0.58124(17) 0.1035(17) Uani 1 1 d . U . . .
C2C C 0.8495(11) 0.5021(16) 0.5281(6) 0.086(4) Uani 1 1 d . U . . .
H2CA H 0.8223 0.5664 0.5281 0.103 Uiso 1 1 calc R . . . .
H2CB H 0.8185 0.4454 0.5146 0.103 Uiso 1 1 calc R . . . .
I2 I 0.73728(5) 0.27316(7) 0.47306(3) 0.0590(3) Uani 1 1 d . U . . .
I1 I 0.74924(6) 0.73712(8) 0.02533(4) 0.0706(4) Uani 1 1 d . U . . .


_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
O1 C6 1.326(16) . ?
O1 C36 1.415(15) . ?
O2 C3 1.352(18) . ?
O2 C37 1.327(19) . ?
O3 C13 1.321(15) . ?
O3 C38 1.420(16) . ?
O4 C10 1.383(15) . ?
O4 C39 1.370(17) . ?
O5 C20 1.349(15) . ?
O5 C40 1.398(16) . ?
O6 C17 1.400(15) . ?
O6 C41 1.356(18) . ?
O7 C27 1.328(19) . ?
O7 C42 1.416(19) . ?
O8 C24 1.387(17) . ?
O8 C43 1.396(18) . ?
O9 C34 1.339(18) . ?
O9 C44 1.413(17) . ?
O10 C31 1.374(17) . ?
O10 C45 1.400(16) . ?
C1 C2 1.329(19) . ?
C1 C6 1.418(17) . ?
C1 C35 1.552(18) . ?
C2 H2 0.9500 . ?
C2 C3 1.426(19) . ?
C3 C4 1.375(19) . ?
C4 C5 1.368(19) . ?
C4 C7 1.521(18) . ?
C5 H5 0.9500 . ?
C5 C6 1.435(18) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.505(17) . ?
C8 C9 1.348(18) . ?
C8 C13 1.419(19) . ?
C9 H9 0.9500 . ?
C9 C10 1.385(18) . ?
C10 C11 1.389(19) . ?
C11 C12 1.376(18) . ?
C11 C14 1.519(18) . ?
C12 H12 0.9500 . ?
C12 C13 1.403(18) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.523(17) . ?
C15 C16 1.365(17) . ?
C15 C20 1.400(19) . ?
C16 H16 0.9500 . ?
C16 C17 1.410(18) . ?
C17 C18 1.35(2) . ?
C18 C19 1.391(18) . ?
C18 C21 1.535(18) . ?
C19 H19 0.9500 . ?
C19 C20 1.411(18) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.540(19) . ?
C22 C23 1.33(2) . ?
C22 C27 1.42(2) . ?
C23 H23 0.9500 . ?
C23 C24 1.414(19) . ?
C24 C25 1.35(2) . ?
C25 C26 1.38(2) . ?
C25 C28 1.520(19) . ?
C26 H26 0.9500 . ?
C26 C27 1.44(2) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C29 1.519(18) . ?
C29 C30 1.33(2) . ?
C29 C34 1.404(18) . ?
C30 H30 0.9500 . ?
C30 C31 1.423(19) . ?
C31 C32 1.382(18) . ?
C32 C33 1.36(2) . ?
C32 C35 1.516(18) . ?
C33 H33 0.9500 . ?
C33 C34 1.425(19) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
N1 C55 1.49(2) . ?
N1 C56 1.31(2) . ?
N1 C57 1.41(2) . ?
N2 C56 1.37(2) . ?
N2 C58 1.37(2) . ?
N2 C59 1.50(2) . ?
N3 C64 1.43(2) . ?
N3 C65 1.347(19) . ?
N3 C67 1.38(2) . ?
N4 C65 1.27(2) . ?
N4 C66 1.385(19) . ?
N4 C68 1.461(19) . ?
C46 C47 1.31(3) . ?
C46 C51 1.42(3) . ?
C46 C52 1.53(3) . ?
C47 H47 0.9500 . ?
C47 C48 1.44(3) . ?
C48 C49 1.43(2) . ?
C48 C53 1.47(3) . ?
C49 C50 1.37(3) . ?
C49 C55 1.52(3) . ?
C50 C51 1.42(3) . ?
C50 C54 1.53(2) . ?
C51 H51 0.9500 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 H56 0.9500 . ?
C57 H57 0.9500 . ?
C57 C58 1.32(3) . ?
C58 H58 0.9500 . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C59 C60 1.47(2) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C60 C61 1.50(2) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C61 C62 1.52(2) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C62 C63 1.47(2) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C63 C64 1.55(2) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C65 H65 0.9500 . ?
C66 H66 0.9500 . ?
C66 C67 1.27(2) . ?
C67 H67 0.9500 . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C68 C69 1.52(2) . ?
C69 C70 1.40(2) . ?
C69 C74 1.419(19) . ?
C70 C71 1.38(2) . ?
C70 C76 1.51(2) . ?
C71 H71 0.9500 . ?
C71 C72 1.37(2) . ?
C72 C73 1.36(2) . ?
C72 C75 1.54(2) . ?
C73 H73 0.9500 . ?
C73 C74 1.439(19) . ?
C74 C77 1.48(2) . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
Cl1C C1C 1.79(2) . ?
Cl2C C1C 1.731(17) . ?
C1C H1CA 0.9900 . ?
C1C H1CB 0.9900 . ?
Cl3C C2C 1.77(2) . ?
Cl4C C2C 1.754(19) . ?
C2C H2CA 0.9900 . ?
C2C H2CB 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C6 O1 C36 119.3(11) . . ?
C37 O2 C3 119.7(13) . . ?
C13 O3 C38 119.8(11) . . ?
C39 O4 C10 119.4(11) . . ?
C20 O5 C40 116.7(10) . . ?
C41 O6 C17 120.5(11) . . ?
C27 O7 C42 119.0(13) . . ?
C24 O8 C43 119.0(12) . . ?
C34 O9 C44 120.4(12) . . ?
C31 O10 C45 117.2(11) . . ?
C2 C1 C6 120.8(12) . . ?
C2 C1 C35 121.5(12) . . ?
C6 C1 C35 117.6(13) . . ?
C1 C2 H2 119.0 . . ?
C1 C2 C3 122.0(13) . . ?
C3 C2 H2 119.0 . . ?
O2 C3 C2 123.9(13) . . ?
O2 C3 C4 118.2(13) . . ?
C4 C3 C2 117.9(14) . . ?
C3 C4 C7 120.4(13) . . ?
C5 C4 C3 121.5(13) . . ?
C5 C4 C7 118.1(12) . . ?
C4 C5 H5 119.8 . . ?
C4 C5 C6 120.4(12) . . ?
C6 C5 H5 119.8 . . ?
O1 C6 C1 118.4(12) . . ?
O1 C6 C5 124.3(12) . . ?
C1 C6 C5 117.3(13) . . ?
C4 C7 H7A 108.7 . . ?
C4 C7 H7B 108.7 . . ?
H7A C7 H7B 107.6 . . ?
C8 C7 C4 114.1(10) . . ?
C8 C7 H7A 108.7 . . ?
C8 C7 H7B 108.7 . . ?
C9 C8 C7 122.7(13) . . ?
C9 C8 C13 120.1(12) . . ?
C13 C8 C7 117.0(12) . . ?
C8 C9 H9 119.2 . . ?
C8 C9 C10 121.6(14) . . ?
C10 C9 H9 119.2 . . ?
O4 C10 C9 122.5(13) . . ?
O4 C10 C11 117.2(12) . . ?
C9 C10 C11 120.3(13) . . ?
C10 C11 C14 122.0(12) . . ?
C12 C11 C10 118.3(12) . . ?
C12 C11 C14 119.6(13) . . ?
C11 C12 H12 118.8 . . ?
C11 C12 C13 122.4(13) . . ?
C13 C12 H12 118.8 . . ?
O3 C13 C8 117.5(11) . . ?
O3 C13 C12 125.3(13) . . ?
C12 C13 C8 117.3(12) . . ?
C11 C14 H14A 109.4 . . ?
C11 C14 H14B 109.4 . . ?
C11 C14 C15 111.1(10) . . ?
H14A C14 H14B 108.0 . . ?
C15 C14 H14A 109.4 . . ?
C15 C14 H14B 109.4 . . ?
C16 C15 C14 121.5(13) . . ?
C16 C15 C20 118.6(12) . . ?
C20 C15 C14 119.9(11) . . ?
C15 C16 H16 119.5 . . ?
C15 C16 C17 121.1(14) . . ?
C17 C16 H16 119.5 . . ?
O6 C17 C16 119.8(13) . . ?
C18 C17 O6 119.3(11) . . ?
C18 C17 C16 120.9(12) . . ?
C17 C18 C19 119.3(12) . . ?
C17 C18 C21 123.6(12) . . ?
C19 C18 C21 117.1(13) . . ?
C18 C19 H19 119.9 . . ?
C18 C19 C20 120.1(14) . . ?
C20 C19 H19 119.9 . . ?
O5 C20 C15 120.3(11) . . ?
O5 C20 C19 119.8(13) . . ?
C15 C20 C19 119.9(12) . . ?
C18 C21 H21A 109.1 . . ?
C18 C21 H21B 109.1 . . ?
C18 C21 C22 112.3(11) . . ?
H21A C21 H21B 107.9 . . ?
C22 C21 H21A 109.1 . . ?
C22 C21 H21B 109.1 . . ?
C23 C22 C21 122.8(14) . . ?
C23 C22 C27 121.9(14) . . ?
C27 C22 C21 115.2(14) . . ?
C22 C23 H23 119.9 . . ?
C22 C23 C24 120.2(15) . . ?
C24 C23 H23 119.9 . . ?
O8 C24 C23 122.6(14) . . ?
C25 C24 O8 116.2(13) . . ?
C25 C24 C23 121.1(15) . . ?
C24 C25 C26 119.4(13) . . ?
C24 C25 C28 123.1(14) . . ?
C26 C25 C28 117.4(14) . . ?
C25 C26 H26 119.5 . . ?
C25 C26 C27 121.1(15) . . ?
C27 C26 H26 119.5 . . ?
O7 C27 C22 120.7(14) . . ?
O7 C27 C26 123.1(15) . . ?
C22 C27 C26 116.2(15) . . ?
C25 C28 H28A 108.9 . . ?
C25 C28 H28B 108.9 . . ?
H28A C28 H28B 107.7 . . ?
C29 C28 C25 113.2(11) . . ?
C29 C28 H28A 108.9 . . ?
C29 C28 H28B 108.9 . . ?
C30 C29 C28 120.6(13) . . ?
C30 C29 C34 121.4(13) . . ?
C34 C29 C28 117.7(14) . . ?
C29 C30 H30 119.4 . . ?
C29 C30 C31 121.2(13) . . ?
C31 C30 H30 119.4 . . ?
O10 C31 C30 121.3(12) . . ?
O10 C31 C32 120.1(12) . . ?
C32 C31 C30 118.5(14) . . ?
C31 C32 C35 121.0(13) . . ?
C33 C32 C31 120.3(13) . . ?
C33 C32 C35 118.6(12) . . ?
C32 C33 H33 119.3 . . ?
C32 C33 C34 121.5(13) . . ?
C34 C33 H33 119.3 . . ?
O9 C34 C29 120.0(13) . . ?
O9 C34 C33 122.8(13) . . ?
C29 C34 C33 117.0(14) . . ?
C1 C35 H35A 109.3 . . ?
C1 C35 H35B 109.3 . . ?
C32 C35 C1 111.6(10) . . ?
C32 C35 H35A 109.3 . . ?
C32 C35 H35B 109.3 . . ?
H35A C35 H35B 108.0 . . ?
O1 C36 H36A 109.5 . . ?
O1 C36 H36B 109.5 . . ?
O1 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
O2 C37 H37A 109.5 . . ?
O2 C37 H37B 109.5 . . ?
O2 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
O3 C38 H38A 109.5 . . ?
O3 C38 H38B 109.5 . . ?
O3 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
O4 C39 H39A 109.5 . . ?
O4 C39 H39B 109.5 . . ?
O4 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
O5 C40 H40A 109.5 . . ?
O5 C40 H40B 109.5 . . ?
O5 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
O6 C41 H41A 109.5 . . ?
O6 C41 H41B 109.5 . . ?
O6 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
O7 C42 H42A 109.5 . . ?
O7 C42 H42B 109.5 . . ?
O7 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
O8 C43 H43A 109.5 . . ?
O8 C43 H43B 109.5 . . ?
O8 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
O9 C44 H44A 109.5 . . ?
O9 C44 H44B 109.5 . . ?
O9 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
O10 C45 H45A 109.5 . . ?
O10 C45 H45B 109.5 . . ?
O10 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C56 N1 C55 127.2(15) . . ?
C56 N1 C57 109.3(17) . . ?
C57 N1 C55 123.5(18) . . ?
C56 N2 C59 126.4(17) . . ?
C58 N2 C56 104.6(18) . . ?
C58 N2 C59 129.1(15) . . ?
C65 N3 C64 127.2(15) . . ?
C65 N3 C67 106.2(15) . . ?
C67 N3 C64 126.6(14) . . ?
C65 N4 C66 110.1(15) . . ?
C65 N4 C68 124.6(13) . . ?
C66 N4 C68 125.3(16) . . ?
C47 C46 C51 121(2) . . ?
C47 C46 C52 121.0(19) . . ?
C51 C46 C52 118(2) . . ?
C46 C47 H47 118.4 . . ?
C46 C47 C48 123.2(19) . . ?
C48 C47 H47 118.4 . . ?
C47 C48 C53 122.2(16) . . ?
C49 C48 C47 116(2) . . ?
C49 C48 C53 121.3(19) . . ?
C48 C49 C55 118(2) . . ?
C50 C49 C48 120(2) . . ?
C50 C49 C55 121.4(17) . . ?
C49 C50 C51 121.8(18) . . ?
C49 C50 C54 123(2) . . ?
C51 C50 C54 116(2) . . ?
C46 C51 C50 117(2) . . ?
C46 C51 H51 121.4 . . ?
C50 C51 H51 121.4 . . ?
C46 C52 H52A 109.5 . . ?
C46 C52 H52B 109.5 . . ?
C46 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C48 C53 H53A 109.5 . . ?
C48 C53 H53B 109.5 . . ?
C48 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C50 C54 H54A 109.5 . . ?
C50 C54 H54B 109.5 . . ?
C50 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
N1 C55 C49 114.6(14) . . ?
N1 C55 H55A 108.6 . . ?
N1 C55 H55B 108.6 . . ?
C49 C55 H55A 108.6 . . ?
C49 C55 H55B 108.6 . . ?
H55A C55 H55B 107.6 . . ?
N1 C56 N2 109.6(17) . . ?
N1 C56 H56 125.2 . . ?
N2 C56 H56 125.2 . . ?
N1 C57 H57 127.7 . . ?
C58 C57 N1 105(2) . . ?
C58 C57 H57 127.7 . . ?
N2 C58 H58 124.0 . . ?
C57 C58 N2 112.0(17) . . ?
C57 C58 H58 124.0 . . ?
N2 C59 H59A 109.3 . . ?
N2 C59 H59B 109.3 . . ?
H59A C59 H59B 108.0 . . ?
C60 C59 N2 111.4(16) . . ?
C60 C59 H59A 109.3 . . ?
C60 C59 H59B 109.3 . . ?
C59 C60 H60A 109.8 . . ?
C59 C60 H60B 109.8 . . ?
C59 C60 C61 109.5(15) . . ?
H60A C60 H60B 108.2 . . ?
C61 C60 H60A 109.8 . . ?
C61 C60 H60B 109.8 . . ?
C60 C61 H61A 108.3 . . ?
C60 C61 H61B 108.3 . . ?
C60 C61 C62 115.9(14) . . ?
H61A C61 H61B 107.4 . . ?
C62 C61 H61A 108.3 . . ?
C62 C61 H61B 108.3 . . ?
C61 C62 H62A 108.7 . . ?
C61 C62 H62B 108.7 . . ?
H62A C62 H62B 107.6 . . ?
C63 C62 C61 114.2(14) . . ?
C63 C62 H62A 108.7 . . ?
C63 C62 H62B 108.7 . . ?
C62 C63 H63A 109.2 . . ?
C62 C63 H63B 109.2 . . ?
C62 C63 C64 112.1(14) . . ?
H63A C63 H63B 107.9 . . ?
C64 C63 H63A 109.2 . . ?
C64 C63 H63B 109.2 . . ?
N3 C64 C63 113.3(14) . . ?
N3 C64 H64A 108.9 . . ?
N3 C64 H64B 108.9 . . ?
C63 C64 H64A 108.9 . . ?
C63 C64 H64B 108.9 . . ?
H64A C64 H64B 107.7 . . ?
N3 C65 H65 126.0 . . ?
N4 C65 N3 108.0(15) . . ?
N4 C65 H65 126.0 . . ?
N4 C66 H66 126.9 . . ?
C67 C66 N4 106.3(18) . . ?
C67 C66 H66 126.9 . . ?
N3 C67 H67 125.3 . . ?
C66 C67 N3 109.4(15) . . ?
C66 C67 H67 125.3 . . ?
N4 C68 H68A 108.9 . . ?
N4 C68 H68B 108.9 . . ?
N4 C68 C69 113.3(12) . . ?
H68A C68 H68B 107.7 . . ?
C69 C68 H68A 108.9 . . ?
C69 C68 H68B 108.9 . . ?
C70 C69 C68 122.2(13) . . ?
C70 C69 C74 119.5(14) . . ?
C74 C69 C68 118.3(14) . . ?
C69 C70 C76 121.1(14) . . ?
C71 C70 C69 119.4(14) . . ?
C71 C70 C76 119.5(15) . . ?
C70 C71 H71 118.6 . . ?
C72 C71 C70 122.9(15) . . ?
C72 C71 H71 118.6 . . ?
C71 C72 C75 122.1(14) . . ?
C73 C72 C71 118.6(14) . . ?
C73 C72 C75 119.3(13) . . ?
C72 C73 H73 119.0 . . ?
C72 C73 C74 122.0(13) . . ?
C74 C73 H73 119.0 . . ?
C69 C74 C73 117.4(14) . . ?
C69 C74 C77 122.3(13) . . ?
C73 C74 C77 120.4(12) . . ?
C72 C75 H75A 109.5 . . ?
C72 C75 H75B 109.5 . . ?
C72 C75 H75C 109.5 . . ?
H75A C75 H75B 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C70 C76 H76A 109.5 . . ?
C70 C76 H76B 109.5 . . ?
C70 C76 H76C 109.5 . . ?
H76A C76 H76B 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C74 C77 H77A 109.5 . . ?
C74 C77 H77B 109.5 . . ?
C74 C77 H77C 109.5 . . ?
H77A C77 H77B 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
Cl1C C1C H1CA 109.9 . . ?
Cl1C C1C H1CB 109.9 . . ?
Cl2C C1C Cl1C 109.0(12) . . ?
Cl2C C1C H1CA 109.9 . . ?
Cl2C C1C H1CB 109.9 . . ?
H1CA C1C H1CB 108.3 . . ?
Cl3C C2C H2CA 110.6 . . ?
Cl3C C2C H2CB 110.6 . . ?
Cl4C C2C Cl3C 105.6(12) . . ?
Cl4C C2C H2CA 110.6 . . ?
Cl4C C2C H2CB 110.6 . . ?
H2CA C2C H2CB 108.7 . . ?

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
O2 C3 C4 C5 -175.6(11) . . . . ?
O2 C3 C4 C7 2.2(18) . . . . ?
O4 C10 C11 C12 -176.5(11) . . . . ?
O4 C10 C11 C14 -0.7(18) . . . . ?
O6 C17 C18 C19 177.4(11) . . . . ?
O6 C17 C18 C21 0(2) . . . . ?
O8 C24 C25 C26 -179.1(11) . . . . ?
O8 C24 C25 C28 -2.6(19) . . . . ?
O10 C31 C32 C33 -176.4(12) . . . . ?
O10 C31 C32 C35 -1.7(18) . . . . ?
C1 C2 C3 O2 177.8(12) . . . . ?
C1 C2 C3 C4 -1.4(19) . . . . ?
C2 C1 C6 O1 -179.3(11) . . . . ?
C2 C1 C6 C5 1.4(18) . . . . ?
C2 C1 C35 C32 85.8(16) . . . . ?
C2 C3 C4 C5 3.6(19) . . . . ?
C2 C3 C4 C7 -178.6(11) . . . . ?
C3 C4 C5 C6 -3.3(18) . . . . ?
C3 C4 C7 C8 -84.1(16) . . . . ?
C4 C5 C6 O1 -178.5(11) . . . . ?
C4 C5 C6 C1 0.7(17) . . . . ?
C4 C7 C8 C9 85.0(17) . . . . ?
C4 C7 C8 C13 -90.0(14) . . . . ?
C5 C4 C7 C8 93.8(15) . . . . ?
C6 C1 C2 C3 -1(2) . . . . ?
C6 C1 C35 C32 -91.1(14) . . . . ?
C7 C4 C5 C6 178.9(11) . . . . ?
C7 C8 C9 C10 -174.6(12) . . . . ?
C7 C8 C13 O3 -2.5(16) . . . . ?
C7 C8 C13 C12 176.4(11) . . . . ?
C8 C9 C10 O4 176.1(12) . . . . ?
C8 C9 C10 C11 -2(2) . . . . ?
C9 C8 C13 O3 -177.6(11) . . . . ?
C9 C8 C13 C12 1.3(17) . . . . ?
C9 C10 C11 C12 1.3(19) . . . . ?
C9 C10 C11 C14 177.2(11) . . . . ?
C10 C11 C12 C13 0.3(18) . . . . ?
C10 C11 C14 C15 -88.3(15) . . . . ?
C11 C12 C13 O3 177.2(11) . . . . ?
C11 C12 C13 C8 -1.6(18) . . . . ?
C11 C14 C15 C16 86.5(15) . . . . ?
C11 C14 C15 C20 -90.5(15) . . . . ?
C12 C11 C14 C15 87.6(14) . . . . ?
C13 C8 C9 C10 0.3(19) . . . . ?
C14 C11 C12 C13 -175.7(11) . . . . ?
C14 C15 C16 C17 -175.9(12) . . . . ?
C14 C15 C20 O5 -1.7(18) . . . . ?
C14 C15 C20 C19 176.6(11) . . . . ?
C15 C16 C17 O6 179.6(11) . . . . ?
C15 C16 C17 C18 1(2) . . . . ?
C16 C15 C20 O5 -178.8(11) . . . . ?
C16 C15 C20 C19 -0.5(18) . . . . ?
C16 C17 C18 C19 -4(2) . . . . ?
C16 C17 C18 C21 178.5(12) . . . . ?
C17 C18 C19 C20 4.7(19) . . . . ?
C17 C18 C21 C22 -82.3(17) . . . . ?
C18 C19 C20 O5 175.9(11) . . . . ?
C18 C19 C20 C15 -2.4(19) . . . . ?
C18 C21 C22 C23 80.0(17) . . . . ?
C18 C21 C22 C27 -97.2(15) . . . . ?
C19 C18 C21 C22 100.2(15) . . . . ?
C20 C15 C16 C17 1.1(19) . . . . ?
C21 C18 C19 C20 -177.7(12) . . . . ?
C21 C22 C23 C24 -178.1(12) . . . . ?
C21 C22 C27 O7 1.3(19) . . . . ?
C21 C22 C27 C26 -179.2(11) . . . . ?
C22 C23 C24 O8 179.4(12) . . . . ?
C22 C23 C24 C25 -2(2) . . . . ?
C23 C22 C27 O7 -176.0(13) . . . . ?
C23 C22 C27 C26 4(2) . . . . ?
C23 C24 C25 C26 2(2) . . . . ?
C23 C24 C25 C28 178.8(12) . . . . ?
C24 C25 C26 C27 1(2) . . . . ?
C24 C25 C28 C29 -84.1(16) . . . . ?
C25 C26 C27 O7 176.2(13) . . . . ?
C25 C26 C27 C22 -3(2) . . . . ?
C25 C28 C29 C30 89.9(16) . . . . ?
C25 C28 C29 C34 -83.0(16) . . . . ?
C26 C25 C28 C29 92.5(16) . . . . ?
C27 C22 C23 C24 -1(2) . . . . ?
C28 C25 C26 C27 -176.2(12) . . . . ?
C28 C29 C30 C31 -174.3(12) . . . . ?
C28 C29 C34 O9 -8.5(19) . . . . ?
C28 C29 C34 C33 176.4(12) . . . . ?
C29 C30 C31 O10 176.7(12) . . . . ?
C29 C30 C31 C32 -1(2) . . . . ?
C30 C29 C34 O9 178.7(13) . . . . ?
C30 C29 C34 C33 4(2) . . . . ?
C30 C31 C32 C33 1.2(19) . . . . ?
C30 C31 C32 C35 175.9(12) . . . . ?
C31 C32 C33 C34 1(2) . . . . ?
C31 C32 C35 C1 -89.2(15) . . . . ?
C32 C33 C34 O9 -178.1(13) . . . . ?
C32 C33 C34 C29 -3(2) . . . . ?
C33 C32 C35 C1 85.6(16) . . . . ?
C34 C29 C30 C31 -2(2) . . . . ?
C35 C1 C2 C3 -178.0(12) . . . . ?
C35 C1 C6 O1 -2.3(17) . . . . ?
C35 C1 C6 C5 178.4(11) . . . . ?
C35 C32 C33 C34 -174.0(12) . . . . ?
C36 O1 C6 C1 -176.5(11) . . . . ?
C36 O1 C6 C5 2.7(18) . . . . ?
C37 O2 C3 C2 32(2) . . . . ?
C37 O2 C3 C4 -149.3(15) . . . . ?
C38 O3 C13 C8 -167.5(11) . . . . ?
C38 O3 C13 C12 13.7(18) . . . . ?
C39 O4 C10 C9 6.4(19) . . . . ?
C39 O4 C10 C11 -175.8(12) . . . . ?
C40 O5 C20 C15 -104.0(15) . . . . ?
C40 O5 C20 C19 77.7(16) . . . . ?
C41 O6 C17 C16 -0.9(19) . . . . ?
C41 O6 C17 C18 177.6(13) . . . . ?
C42 O7 C27 C22 -174.7(13) . . . . ?
C42 O7 C27 C26 6(2) . . . . ?
C43 O8 C24 C23 0.5(19) . . . . ?
C43 O8 C24 C25 -178.1(12) . . . . ?
C44 O9 C34 C29 171.3(13) . . . . ?
C44 O9 C34 C33 -14(2) . . . . ?
C45 O10 C31 C30 77.0(16) . . . . ?
C45 O10 C31 C32 -105.5(15) . . . . ?
N1 C57 C58 N2 1(2) . . . . ?
N2 C59 C60 C61 -175.1(13) . . . . ?
N4 C66 C67 N3 -1(2) . . . . ?
N4 C68 C69 C70 -105.8(17) . . . . ?
N4 C68 C69 C74 74.0(16) . . . . ?
C46 C47 C48 C49 -1(3) . . . . ?
C46 C47 C48 C53 -175.6(18) . . . . ?
C47 C46 C51 C50 -5(3) . . . . ?
C47 C48 C49 C50 1(2) . . . . ?
C47 C48 C49 C55 178.6(14) . . . . ?
C48 C49 C50 C51 -3(3) . . . . ?
C48 C49 C50 C54 178.2(15) . . . . ?
C48 C49 C55 N1 -71(2) . . . . ?
C49 C50 C51 C46 5(3) . . . . ?
C50 C49 C55 N1 107(2) . . . . ?
C51 C46 C47 C48 3(3) . . . . ?
C52 C46 C47 C48 179.7(16) . . . . ?
C52 C46 C51 C50 178.0(16) . . . . ?
C53 C48 C49 C50 175.8(16) . . . . ?
C53 C48 C49 C55 -7(2) . . . . ?
C54 C50 C51 C46 -176.1(15) . . . . ?
C55 N1 C56 N2 -178.5(14) . . . . ?
C55 N1 C57 C58 178.2(15) . . . . ?
C55 C49 C50 C51 179.0(15) . . . . ?
C55 C49 C50 C54 1(3) . . . . ?
C56 N1 C55 C49 120(2) . . . . ?
C56 N1 C57 C58 0(2) . . . . ?
C56 N2 C58 C57 -1(2) . . . . ?
C56 N2 C59 C60 -125.5(17) . . . . ?
C57 N1 C55 C49 -58(2) . . . . ?
C57 N1 C56 N2 0(2) . . . . ?
C58 N2 C56 N1 0.4(19) . . . . ?
C58 N2 C59 C60 52(2) . . . . ?
C59 N2 C56 N1 178.8(15) . . . . ?
C59 N2 C58 C57 -178.9(16) . . . . ?
C59 C60 C61 C62 -179.0(14) . . . . ?
C60 C61 C62 C63 -178.1(14) . . . . ?
C61 C62 C63 C64 -170.1(13) . . . . ?
C62 C63 C64 N3 -179.4(14) . . . . ?
C64 N3 C65 N4 -178.3(15) . . . . ?
C64 N3 C67 C66 178.6(16) . . . . ?
C65 N3 C64 C63 108.7(18) . . . . ?
C65 N3 C67 C66 1(2) . . . . ?
C65 N4 C66 C67 0(2) . . . . ?
C65 N4 C68 C69 -124.8(16) . . . . ?
C66 N4 C65 N3 0.0(19) . . . . ?
C66 N4 C68 C69 58(2) . . . . ?
C67 N3 C64 C63 -69(2) . . . . ?
C67 N3 C65 N4 -0.4(19) . . . . ?
C68 N4 C65 N3 -177.6(13) . . . . ?
C68 N4 C66 C67 178.0(15) . . . . ?
C68 C69 C70 C71 -175.4(13) . . . . ?
C68 C69 C70 C76 3(2) . . . . ?
C68 C69 C74 C73 177.9(12) . . . . ?
C68 C69 C74 C77 0(2) . . . . ?
C69 C70 C71 C72 -6(2) . . . . ?
C70 C69 C74 C73 -2(2) . . . . ?
C70 C69 C74 C77 179.4(13) . . . . ?
C70 C71 C72 C73 4(2) . . . . ?
C70 C71 C72 C75 -176.6(14) . . . . ?
C71 C72 C73 C74 -1(2) . . . . ?
C72 C73 C74 C69 1(2) . . . . ?
C72 C73 C74 C77 178.9(13) . . . . ?
C74 C69 C70 C71 5(2) . . . . ?
C74 C69 C70 C76 -176.8(13) . . . . ?
C75 C72 C73 C74 179.2(13) . . . . ?
C76 C70 C71 C72 175.9(14) . . . . ?

_olex2_exptl_crystal_mounting_method 'in fomblin film on a micromount'
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.405
_oxdiff_exptl_absorpt_empirical_full_min 0.438
