#------------------------------------------------------------------------------
#$Date: 2016-03-23 23:48:05 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179514 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/11/4341117.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4341117
loop_
_publ_author_name
'Yang, Xiang-Yuan'
'Li, Yongxin'
'Pullarkat, Sumod A.'
_publ_section_title
;
 A one-pot diastereoselective self assembly of C-stereogenic copper(i)
 diphosphine clusters.
;
_journal_issue                   19
_journal_name_full               'Inorganic chemistry'
_journal_page_first              10232
_journal_page_last               10239
_journal_paper_doi               10.1021/ic501233w
_journal_volume                  53
_journal_year                    2014
_chemical_absolute_configuration ad
_chemical_formula_sum            'C144.62 H115.25 Cl7.25 Cu6 F6 O6 P6'
_chemical_formula_weight         2887.18
_space_group_crystal_system      trigonal
_space_group_IT_number           146
_space_group_name_Hall           'R 3'
_space_group_name_H-M_alt        'R 3'
_symmetry_space_group_name_Hall  'R 3'
_symmetry_space_group_name_H-M   'R 3 :H'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            12
_cell_length_a                   33.8786(6)
_cell_length_b                   33.8786(6)
_cell_length_c                   42.7681(9)
_cell_measurement_reflns_used    9918
_cell_measurement_temperature    103.(2)
_cell_measurement_theta_max      20.8498
_cell_measurement_theta_min      2.3571
_cell_volume                     42511.0(14)
_computing_cell_refinement       'SAINT V8.32B (Bruker AXS Inc., 2013)'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'SAINT V8.32B (Bruker AXS Inc., 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      103.(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0676
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_k_min       -42
_diffrn_reflns_limit_l_max       53
_diffrn_reflns_limit_l_min       -53
_diffrn_reflns_number            95011
_diffrn_reflns_theta_full        26.44
_diffrn_reflns_theta_max         26.44
_diffrn_reflns_theta_min         1.47
_exptl_absorpt_coefficient_mu    1.149
_exptl_absorpt_correction_T_max  0.70
_exptl_absorpt_correction_T_min  0.61
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2012/1 (Bruker AXS Inc.)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.353
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             17667
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.380
_exptl_crystal_size_min          0.340
_refine_diff_density_max         0.943
_refine_diff_density_min         -1.270
_refine_ls_abs_structure_details
;
Flack x determined using 9608 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.050(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     3501
_refine_ls_number_reflns         38828
_refine_ls_number_restraints     14440
_refine_ls_restrained_S_all      0.894
_refine_ls_R_factor_all          0.1256
_refine_ls_R_factor_gt           0.0720
_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)+(0.1437P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1907
_refine_ls_wR_factor_ref         0.2329
_reflns_number_gt                24942
_reflns_number_total             38828
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ic501233w_si_004.cif
_cod_data_source_block           I
_cod_depositor_comments
'Adding full bibliography for 4341116--4341121.cif.'
_cod_original_cell_volume        42511.0(18)
_cod_database_code               4341117
#BEGIN Tags that were not found in dictionaries:
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu Cu1 0.41112(5) 0.73031(5) 0.66699(4) 0.0414(4) Uani d U . D 1.0 . .
Cu Cu2 0.40384(5) 0.66358(6) 0.71750(4) 0.0469(4) Uani d U . D 1.0 . .
Cu Cu3 0.42375(5) -0.02258(6) 0.06581(4) 0.0428(4) Uani d U . D 1.0 . .
Cu Cu4 0.49236(5) 0.07056(5) 0.03391(4) 0.0405(4) Uani d U . D 1.0 . .
Cu Cu5 0.54230(5) 0.01462(6) 0.00570(4) 0.0423(4) Uani d U . D 1.0 . .
Cu Cu6 0.60546(5) 0.06296(6) 0.06301(4) 0.0398(4) Uani d U . D 1.0 . .
Cu Cu7 0.53846(6) -0.03382(6) 0.10129(4) 0.0485(4) Uani d U . D 1.0 . .
Cu Cu8 0.49378(5) 0.02227(5) 0.12576(4) 0.0398(4) Uani d U . D 1.0 . .
Cl Cl1 0.34699(10) 0.73989(10) 0.66090(7) 0.0386(6) Uani d U . . 1.0 . .
Cl Cl2 0.33128(11) 0.59949(11) 0.72406(8) 0.0451(7) Uani d U . . 1.0 . .
Cl Cl3 0.46614(10) -0.00587(10) 0.01664(7) 0.0384(6) Uani d U . . 1.0 . .
Cl Cl4 0.56941(10) 0.08939(10) 0.02762(8) 0.0393(7) Uani d U . . 1.0 . .
Cl Cl5 0.56493(11) -0.01765(11) 0.04903(7) 0.0419(7) Uani d U . . 1.0 . .
Cl Cl6 0.57106(10) 0.04768(10) 0.11290(7) 0.0363(6) Uani d U . . 1.0 . .
Cl Cl7 0.45962(11) -0.05071(11) 0.10007(8) 0.0447(7) Uani d U . . 1.0 . .
Cl Cl8 0.46581(10) 0.05287(11) 0.08702(7) 0.0382(6) Uani d U . . 1.0 . .
C C181 0.4575(7) 0.8832(9) 0.0264(6) 0.050(5) Uani d U P D 0.5 . .
H H18M 0.4543 0.8801 0.0494 0.06 Uiso calc U P R 0.5 . .
H H18N 0.4732 0.9161 0.0213 0.06 Uiso calc U P R 0.5 . .
Cl Cl9 0.4039(3) 0.8566(3) 0.00957(19) 0.0605(18) Uani d U P D 0.5 . .
Cl Cl10 0.4910(3) 0.8606(3) 0.0137(2) 0.066(2) Uani d U P D 0.5 . .
C C182 0.676(2) 0.337(2) 0.1645(7) 0.077(8) Uani d U P D 0.3333 A -1
H H18C 0.7042 0.3532 0.1772 0.093 Uiso calc U P R 0.3333 A -1
H H18D 0.6558 0.3074 0.1746 0.093 Uiso calc U P R 0.3333 A -1
Cl Cl11 0.6492(4) 0.3692(4) 0.1632(3) 0.070(3) Uani d U P D 0.3333 A -1
Cl Cl12 0.6896(7) 0.3282(8) 0.1273(4) 0.107(5) Uani d U P D 0.3333 A -1
C C1 0.5032(6) 0.8345(5) 0.6563(4) 0.045(3) Uani d U P DG 0.563(15) B 1
C C2 0.5323(7) 0.8703(6) 0.6370(4) 0.052(4) Uani d U P DG 0.563(15) B 1
H H2 0.5362 0.8645 0.6158 0.062 Uiso calc U P R 0.563(15) B 1
C C3 0.5558(7) 0.9145(5) 0.6486(4) 0.058(4) Uani d U P DG 0.563(15) B 1
H H3 0.5757 0.9389 0.6353 0.069 Uiso calc U P R 0.563(15) B 1
C C4 0.5502(7) 0.9230(5) 0.6796(4) 0.059(4) Uani d U P DG 0.563(15) B 1
H H4 0.5662 0.9532 0.6875 0.071 Uiso calc U P R 0.563(15) B 1
C C5 0.5210(7) 0.8872(7) 0.6990(4) 0.055(4) Uani d U P DG 0.563(15) B 1
H H5 0.5172 0.893 0.7202 0.066 Uiso calc U P R 0.563(15) B 1
C C6 0.4975(7) 0.8430(6) 0.6873(4) 0.052(4) Uani d U P DG 0.563(15) B 1
H H6 0.4776 0.8186 0.7006 0.063 Uiso calc U P R 0.563(15) B 1
C C7 0.4646(7) 0.7823(8) 0.6009(4) 0.044(3) Uani d U P DG 0.563(15) B 1
C C8 0.4830(8) 0.7704(9) 0.5761(5) 0.050(4) Uani d U P DG 0.563(15) B 1
H H8 0.5032 0.7591 0.58 0.06 Uiso calc U P R 0.563(15) B 1
C C9 0.4720(8) 0.7750(8) 0.5455(4) 0.052(4) Uani d U P DG 0.563(15) B 1
H H9 0.4845 0.7669 0.5285 0.062 Uiso calc U P R 0.563(15) B 1
C C10 0.4424(7) 0.7915(7) 0.5398(3) 0.056(4) Uani d U P DG 0.563(15) B 1
H H10 0.4349 0.7947 0.5189 0.068 Uiso calc U P R 0.563(15) B 1
C C11 0.4240(7) 0.8034(8) 0.5646(4) 0.060(4) Uani d U P DG 0.563(15) B 1
H H11 0.4039 0.8147 0.5607 0.072 Uiso calc U P R 0.563(15) B 1
C C12 0.4351(7) 0.7988(7) 0.5952(4) 0.054(4) Uani d U P DG 0.563(15) B 1
H H12 0.4225 0.8069 0.6122 0.065 Uiso calc U P R 0.563(15) B 1
C C13 0.5215(10) 0.7630(9) 0.6410(6) 0.040(3) Uani d U P D 0.563(15) B 1
H H13 0.5453 0.7844 0.6261 0.048 Uiso calc U P R 0.563(15) B 1
C C14 0.5013(10) 0.7135(9) 0.6287(9) 0.040(3) Uani d U P D 0.563(15) B 1
H H14A 0.4843 0.692 0.6458 0.048 Uiso calc U P R 0.563(15) B 1
H H14B 0.4794 0.7084 0.6117 0.048 Uiso calc U P R 0.563(15) B 1
C C15 0.5375(10) 0.7035(7) 0.6164(9) 0.037(3) Uani d U P D 0.563(15) B 1
C C16 0.5255(7) 0.6550(5) 0.6117(6) 0.040(3) Uani d U P DG 0.563(15) B 1
C C17 0.5608(6) 0.6484(5) 0.6015(7) 0.042(3) Uani d U P DG 0.563(15) B 1
H H17 0.5903 0.6738 0.5981 0.05 Uiso calc U P R 0.563(15) B 1
C C18 0.5529(6) 0.6045(6) 0.5964(6) 0.045(4) Uani d U P DG 0.563(15) B 1
H H18 0.577 0.6 0.5895 0.054 Uiso calc U P R 0.563(15) B 1
C C19 0.5098(6) 0.5672(5) 0.6014(5) 0.050(4) Uani d U P DG 0.563(15) B 1
C C20 0.4745(5) 0.5738(5) 0.6115(5) 0.051(4) Uani d U P DG 0.563(15) B 1
H H20 0.445 0.5483 0.615 0.061 Uiso calc U P R 0.563(15) B 1
C C21 0.4824(6) 0.6177(6) 0.6167(5) 0.048(4) Uani d U P DG 0.563(15) B 1
H H21 0.4583 0.6222 0.6236 0.058 Uiso calc U P R 0.563(15) B 1
C C22 0.5432(6) 0.7671(6) 0.6726(4) 0.043(3) Uani d U P DG 0.563(15) B 1
C C23 0.5167(5) 0.7465(7) 0.6989(5) 0.045(4) Uani d U P DG 0.563(15) B 1
H H23 0.4844 0.7308 0.6974 0.053 Uiso calc U P R 0.563(15) B 1
C C24 0.5374(6) 0.7490(7) 0.7275(4) 0.056(4) Uani d U P DG 0.563(15) B 1
C C25 0.5847(6) 0.7720(7) 0.7297(4) 0.058(4) Uani d U P DG 0.563(15) B 1
H H25 0.5989 0.7736 0.7492 0.07 Uiso calc U P R 0.563(15) B 1
C C26 0.6112(5) 0.7925(7) 0.7034(4) 0.053(4) Uani d U P DG 0.563(15) B 1
H H26 0.6435 0.8082 0.7049 0.064 Uiso calc U P R 0.563(15) B 1
C C27 0.5905(6) 0.7901(6) 0.6749(4) 0.050(4) Uani d U P DG 0.563(15) B 1
H H27 0.6086 0.8041 0.6569 0.06 Uiso calc U P R 0.563(15) B 1
C C28 0.5073(9) 0.7280(8) 0.7579(6) 0.059(3) Uani d U P D 0.563(15) B 1
H H28 0.5263 0.7242 0.7741 0.071 Uiso calc U P R 0.563(15) B 1
C C29 0.4895(11) 0.7590(10) 0.7716(9) 0.062(4) Uani d U P D 0.563(15) B 1
H H29A 0.4805 0.7715 0.7538 0.075 Uiso calc U P R 0.563(15) B 1
H H29B 0.4616 0.7393 0.7837 0.075 Uiso calc U P R 0.563(15) B 1
C C30 0.5210(11) 0.7983(9) 0.7922(8) 0.065(4) Uani d U P D 0.563(15) B 1
C C31 0.5145(9) 0.8378(6) 0.7954(6) 0.071(4) Uani d U P DG 0.563(15) B 1
C C32 0.5426(8) 0.8715(7) 0.8164(6) 0.077(4) Uani d U P DG 0.563(15) B 1
H H32 0.5647 0.8683 0.828 0.092 Uiso calc U P R 0.563(15) B 1
C C33 0.5383(8) 0.9100(7) 0.8205(6) 0.080(4) Uani d U P DG 0.563(15) B 1
H H33 0.5576 0.933 0.8349 0.096 Uiso calc U P R 0.563(15) B 1
C C34 0.5059(8) 0.9147(7) 0.8035(6) 0.080(4) Uani d U P DG 0.563(15) B 1
C C35 0.4778(8) 0.8810(8) 0.7825(6) 0.079(5) Uani d U P DG 0.563(15) B 1
H H35 0.4557 0.8842 0.7709 0.095 Uiso calc U P R 0.563(15) B 1
C C36 0.4821(9) 0.8426(7) 0.7784(5) 0.076(4) Uani d U P DG 0.563(15) B 1
H H36 0.4628 0.8195 0.7641 0.091 Uiso calc U P R 0.563(15) B 1
C C37 0.4903(6) 0.6437(7) 0.7316(5) 0.051(3) Uani d U P DG 0.563(15) B 1
C C38 0.5371(6) 0.6619(6) 0.7341(5) 0.054(4) Uani d U P DG 0.563(15) B 1
H H38 0.5552 0.6902 0.7444 0.064 Uiso calc U P R 0.563(15) B 1
C C39 0.5575(5) 0.6388(7) 0.7213(6) 0.059(4) Uani d U P DG 0.563(15) B 1
H H39 0.5896 0.6512 0.723 0.071 Uiso calc U P R 0.563(15) B 1
C C40 0.5311(7) 0.5974(7) 0.7061(5) 0.061(4) Uani d U P DG 0.563(15) B 1
H H40 0.545 0.5816 0.6974 0.073 Uiso calc U P R 0.563(15) B 1
C C41 0.4842(6) 0.5792(6) 0.7037(5) 0.063(4) Uani d U P DG 0.563(15) B 1
H H41 0.4662 0.5509 0.6933 0.075 Uiso calc U P R 0.563(15) B 1
C C42 0.4638(5) 0.6023(7) 0.7165(5) 0.060(4) Uani d U P DG 0.563(15) B 1
H H42 0.4318 0.5899 0.7148 0.072 Uiso calc U P R 0.563(15) B 1
C C43 0.4383(7) 0.6437(7) 0.7853(4) 0.060(3) Uani d U P DG 0.563(15) B 1
C C44 0.4622(6) 0.6301(8) 0.8047(4) 0.063(4) Uani d U P DG 0.563(15) B 1
H H44 0.4911 0.6347 0.7985 0.076 Uiso calc U P R 0.563(15) B 1
C C45 0.4438(7) 0.6098(8) 0.8333(4) 0.068(4) Uani d U P DG 0.563(15) B 1
H H45 0.4601 0.6005 0.8466 0.081 Uiso calc U P R 0.563(15) B 1
C C46 0.4015(7) 0.6030(8) 0.8425(4) 0.070(4) Uani d U P DG 0.563(15) B 1
H H46 0.3889 0.5891 0.8621 0.084 Uiso calc U P R 0.563(15) B 1
C C47 0.3776(6) 0.6167(8) 0.8231(5) 0.068(4) Uani d U P DG 0.563(15) B 1
H H47 0.3487 0.6121 0.8294 0.082 Uiso calc U P R 0.563(15) B 1
C C48 0.3960(7) 0.6370(8) 0.7945(4) 0.062(4) Uani d U P DG 0.563(15) B 1
H H48 0.3797 0.6463 0.7812 0.075 Uiso calc U P R 0.563(15) B 1
F F1 0.5000(7) 0.5250(5) 0.5971(4) 0.055(4) Uani d U P D 0.563(15) B 1
F F2 0.5043(8) 0.9524(7) 0.8077(6) 0.092(5) Uani d U P D 0.563(15) B 1
O O1 0.5758(8) 0.7331(8) 0.6113(7) 0.027(5) Uani d U P D 0.563(15) B 1
O O2 0.5534(10) 0.7989(11) 0.8044(9) 0.074(6) Uani d U P D 0.563(15) B 1
P P1 0.4742(5) 0.7760(5) 0.6422(4) 0.039(2) Uani d U P D 0.563(15) B 1
P P2 0.4603(5) 0.6716(5) 0.7472(3) 0.050(2) Uani d U P D 0.563(15) B 1
C C1A 0.5066(8) 0.8327(6) 0.6610(6) 0.049(4) Uani d U P DG 0.437(15) B 2
C C2A 0.5452(8) 0.8688(7) 0.6475(5) 0.049(4) Uani d U P DG 0.437(15) B 2
H H2A 0.5581 0.864 0.6292 0.059 Uiso calc U P R 0.437(15) B 2
C C3A 0.5648(7) 0.9119(7) 0.6609(6) 0.052(5) Uani d U P DG 0.437(15) B 2
H H3A 0.5911 0.9366 0.6517 0.063 Uiso calc U P R 0.437(15) B 2
C C4A 0.5458(9) 0.9189(7) 0.6877(6) 0.058(5) Uani d U P DG 0.437(15) B 2
H H4A 0.5592 0.9484 0.6968 0.07 Uiso calc U P R 0.437(15) B 2
C C5A 0.5073(9) 0.8828(9) 0.7011(6) 0.055(5) Uani d U P DG 0.437(15) B 2
H H5A 0.4944 0.8876 0.7194 0.066 Uiso calc U P R 0.437(15) B 2
C C6A 0.4877(8) 0.8397(8) 0.6877(6) 0.054(4) Uani d U P DG 0.437(15) B 2
H H6A 0.4614 0.815 0.6969 0.065 Uiso calc U P R 0.437(15) B 2
C C7A 0.4697(10) 0.7913(10) 0.6020(5) 0.050(3) Uani d U P DG 0.437(15) B 2
C C8A 0.4820(12) 0.7757(11) 0.5758(6) 0.050(4) Uani d U P DG 0.437(15) B 2
H H8A 0.4969 0.7584 0.5782 0.059 Uiso calc U P R 0.437(15) B 2
C C9A 0.4724(11) 0.7853(11) 0.5461(5) 0.056(4) Uani d U P DG 0.437(15) B 2
H H9A 0.4808 0.7747 0.5281 0.067 Uiso calc U P R 0.437(15) B 2
C C10A 0.4506(10) 0.8106(9) 0.5426(5) 0.060(4) Uani d U P DG 0.437(15) B 2
H H10A 0.4441 0.8172 0.5223 0.072 Uiso calc U P R 0.437(15) B 2
C C11A 0.4384(9) 0.8262(9) 0.5689(6) 0.058(4) Uani d U P DG 0.437(15) B 2
H H11A 0.4235 0.8434 0.5665 0.07 Uiso calc U P R 0.437(15) B 2
C C12A 0.4479(9) 0.8166(9) 0.5986(5) 0.055(4) Uani d U P DG 0.437(15) B 2
H H12A 0.4395 0.8272 0.6165 0.066 Uiso calc U P R 0.437(15) B 2
C C13A 0.5212(12) 0.7619(11) 0.6394(7) 0.040(3) Uani d U P D 0.437(15) B 2
H H13A 0.5436 0.7809 0.6229 0.048 Uiso calc U P R 0.437(15) B 2
C C14A 0.5005(12) 0.7108(11) 0.6318(11) 0.040(4) Uani d U P D 0.437(15) B 2
H H14C 0.4882 0.6925 0.6511 0.047 Uiso calc U P R 0.437(15) B 2
H H14D 0.4751 0.7012 0.6168 0.047 Uiso calc U P R 0.437(15) B 2
C C15A 0.5375(12) 0.7025(8) 0.6178(11) 0.037(3) Uani d U P D 0.437(15) B 2
C C16A 0.5250(9) 0.6538(6) 0.6155(7) 0.040(3) Uani d U P DG 0.437(15) B 2
C C17A 0.5549(8) 0.6426(7) 0.6011(9) 0.042(4) Uani d U P DG 0.437(15) B 2
H H17A 0.5831 0.6659 0.593 0.05 Uiso calc U P R 0.437(15) B 2
C C18A 0.5434(8) 0.5972(8) 0.5984(8) 0.045(4) Uani d U P DG 0.437(15) B 2
H H18A 0.5638 0.5895 0.5885 0.054 Uiso calc U P R 0.437(15) B 2
C C19A 0.5020(8) 0.5630(6) 0.6101(6) 0.054(4) Uani d U P DG 0.437(15) B 2
C C20A 0.4722(7) 0.5742(7) 0.6245(6) 0.054(4) Uani d U P DG 0.437(15) B 2
H H20A 0.4439 0.5508 0.6325 0.064 Uiso calc U P R 0.437(15) B 2
C C21A 0.4837(8) 0.6196(8) 0.6272(6) 0.050(4) Uani d U P DG 0.437(15) B 2
H H21A 0.4633 0.6273 0.6371 0.06 Uiso calc U P R 0.437(15) B 2
C C22A 0.5444(8) 0.7715(8) 0.6709(5) 0.042(4) Uani d U P DG 0.437(15) B 2
C C23A 0.5179(6) 0.7472(8) 0.6964(7) 0.045(4) Uani d U P DG 0.437(15) B 2
H H23A 0.4866 0.7253 0.6936 0.055 Uiso calc U P R 0.437(15) B 2
C C24A 0.5373(8) 0.7547(9) 0.7260(6) 0.055(4) Uani d U P DG 0.437(15) B 2
C C25A 0.5831(8) 0.7867(8) 0.7302(5) 0.060(5) Uani d U P DG 0.437(15) B 2
H H25A 0.5963 0.7918 0.7504 0.072 Uiso calc U P R 0.437(15) B 2
C C26A 0.6095(7) 0.8110(8) 0.7047(6) 0.057(5) Uani d U P DG 0.437(15) B 2
H H26A 0.6408 0.8329 0.7075 0.069 Uiso calc U P R 0.437(15) B 2
C C27A 0.5902(8) 0.8035(8) 0.6751(5) 0.048(4) Uani d U P DG 0.437(15) B 2
H H27A 0.6083 0.8201 0.6577 0.057 Uiso calc U P R 0.437(15) B 2
C C28A 0.5089(11) 0.7253(9) 0.7545(8) 0.059(4) Uani d U P D 0.437(15) B 2
H H28A 0.5301 0.7212 0.7686 0.071 Uiso calc U P R 0.437(15) B 2
C C29A 0.4899(12) 0.7525(12) 0.7731(11) 0.061(4) Uani d U P D 0.437(15) B 2
H H29C 0.4766 0.7646 0.758 0.073 Uiso calc U P R 0.437(15) B 2
H H29D 0.465 0.7308 0.7869 0.073 Uiso calc U P R 0.437(15) B 2
C C30A 0.5245(13) 0.7915(12) 0.7929(10) 0.065(4) Uani d U P D 0.437(15) B 2
C C31A 0.5169(11) 0.8297(9) 0.8000(7) 0.070(4) Uani d U P DG 0.437(15) B 2
C C32A 0.5443(10) 0.8608(10) 0.8227(7) 0.078(5) Uani d U P DG 0.437(15) B 2
H H32A 0.567 0.857 0.833 0.094 Uiso calc U P R 0.437(15) B 2
C C33A 0.5384(11) 0.8974(9) 0.8303(7) 0.082(5) Uani d U P DG 0.437(15) B 2
H H33A 0.5571 0.9187 0.8458 0.099 Uiso calc U P R 0.437(15) B 2
C C34A 0.5052(11) 0.9030(9) 0.8153(8) 0.084(5) Uani d U P DG 0.437(15) B 2
C C35A 0.4778(10) 0.8719(10) 0.7926(7) 0.079(5) Uani d U P DG 0.437(15) B 2
H H35A 0.455 0.8758 0.7823 0.095 Uiso calc U P R 0.437(15) B 2
C C36A 0.4836(11) 0.8353(9) 0.7850(7) 0.074(5) Uani d U P DG 0.437(15) B 2
H H36A 0.4649 0.8141 0.7695 0.088 Uiso calc U P R 0.437(15) B 2
C C37A 0.4856(8) 0.6354(9) 0.7299(7) 0.054(3) Uani d U P DG 0.437(15) B 2
C C38A 0.5302(8) 0.6460(9) 0.7355(6) 0.056(4) Uani d U P DG 0.437(15) B 2
H H38A 0.5485 0.6692 0.75 0.067 Uiso calc U P R 0.437(15) B 2
C C39A 0.5482(7) 0.6226(10) 0.7198(7) 0.059(4) Uani d U P DG 0.437(15) B 2
H H39A 0.5787 0.6298 0.7236 0.071 Uiso calc U P R 0.437(15) B 2
C C40A 0.5215(9) 0.5886(9) 0.6985(7) 0.061(5) Uani d U P DG 0.437(15) B 2
H H40A 0.5337 0.5726 0.6877 0.074 Uiso calc U P R 0.437(15) B 2
C C41A 0.4768(8) 0.5780(9) 0.6929(6) 0.062(4) Uani d U P DG 0.437(15) B 2
H H41A 0.4586 0.5547 0.6783 0.074 Uiso calc U P R 0.437(15) B 2
C C42A 0.4589(7) 0.6014(10) 0.7086(7) 0.059(4) Uani d U P DG 0.437(15) B 2
H H42A 0.4283 0.5941 0.7048 0.071 Uiso calc U P R 0.437(15) B 2
C C43A 0.4435(8) 0.6529(6) 0.7868(4) 0.060(4) Uani d U P DG 0.437(15) B 2
C C44A 0.4717(7) 0.6476(9) 0.8079(6) 0.064(4) Uani d U P DG 0.437(15) B 2
H H44A 0.5003 0.6516 0.8012 0.077 Uiso calc U P R 0.437(15) B 2
C C45A 0.4582(9) 0.6364(11) 0.8389(5) 0.069(5) Uani d U P DG 0.437(15) B 2
H H45A 0.4775 0.6328 0.8533 0.083 Uiso calc U P R 0.437(15) B 2
C C46A 0.4165(9) 0.6305(10) 0.8488(5) 0.071(5) Uani d U P DG 0.437(15) B 2
H H46A 0.4073 0.6229 0.8699 0.086 Uiso calc U P R 0.437(15) B 2
C C47A 0.3883(8) 0.6359(10) 0.8276(6) 0.068(5) Uani d U P DG 0.437(15) B 2
H H47A 0.3598 0.6318 0.8344 0.081 Uiso calc U P R 0.437(15) B 2
C C48A 0.4018(8) 0.6471(9) 0.7967(5) 0.064(4) Uani d U P DG 0.437(15) B 2
H H48A 0.3826 0.6507 0.7823 0.077 Uiso calc U P R 0.437(15) B 2
F F1A 0.4925(11) 0.5210(7) 0.6098(7) 0.076(6) Uani d U P D 0.437(15) B 2
F F2A 0.5043(11) 0.9402(9) 0.8241(8) 0.102(6) Uani d U P D 0.437(15) B 2
O O1A 0.5706(12) 0.7325(12) 0.6056(11) 0.039(8) Uani d U P D 0.437(15) B 2
O O2A 0.5592(13) 0.7914(15) 0.7998(11) 0.070(7) Uani d U P D 0.437(15) B 2
P P1A 0.4748(6) 0.7766(6) 0.6424(5) 0.041(3) Uani d U P D 0.437(15) B 2
P P2A 0.4609(6) 0.6684(7) 0.7454(4) 0.053(3) Uani d U P D 0.437(15) B 2
C C49 0.3129(8) -0.0495(7) 0.0838(6) 0.046(3) Uani d U P DG 0.544(11) C 1
C C50 0.2732(9) -0.0859(6) 0.0957(6) 0.051(4) Uani d U P DG 0.544(11) C 1
H H50 0.2641 -0.1161 0.0895 0.061 Uiso calc U P R 0.544(11) C 1
C C51 0.2468(8) -0.0779(6) 0.1169(6) 0.053(4) Uani d U P DG 0.544(11) C 1
H H51 0.2196 -0.1027 0.125 0.063 Uiso calc U P R 0.544(11) C 1
C C52 0.2601(8) -0.0336(7) 0.1260(6) 0.048(4) Uani d U P DG 0.544(11) C 1
H H52 0.242 -0.0282 0.1404 0.058 Uiso calc U P R 0.544(11) C 1
C C53 0.2998(8) 0.0027(6) 0.1140(6) 0.049(4) Uani d U P DG 0.544(11) C 1
H H53 0.3089 0.033 0.1203 0.059 Uiso calc U P R 0.544(11) C 1
C C54 0.3262(7) -0.0052(6) 0.0929(6) 0.048(4) Uani d U P DG 0.544(11) C 1
H H54 0.3534 0.0196 0.0847 0.057 Uiso calc U P R 0.544(11) C 1
C C55 0.3239(8) -0.1199(5) 0.0538(6) 0.054(4) Uani d U P DG 0.544(11) C 1
C C56 0.2925(8) -0.1473(7) 0.0313(5) 0.061(4) Uani d U P DG 0.544(11) C 1
H H56 0.2804 -0.1345 0.0171 0.073 Uiso calc U P R 0.544(11) C 1
C C57 0.2789(8) -0.1933(6) 0.0296(6) 0.064(5) Uani d U P DG 0.544(11) C 1
H H57 0.2575 -0.212 0.0142 0.077 Uiso calc U P R 0.544(11) C 1
C C58 0.2967(9) -0.2120(6) 0.0503(6) 0.068(5) Uani d U P DG 0.544(11) C 1
H H58 0.2874 -0.2434 0.0492 0.082 Uiso calc U P R 0.544(11) C 1
C C59 0.3281(10) -0.1846(7) 0.0728(6) 0.070(4) Uani d U P DG 0.544(11) C 1
H H59 0.3403 -0.1973 0.087 0.084 Uiso calc U P R 0.544(11) C 1
C C60 0.3417(9) -0.1385(7) 0.0746(6) 0.064(4) Uani d U P DG 0.544(11) C 1
H H60 0.3632 -0.1198 0.09 0.077 Uiso calc U P R 0.544(11) C 1
C C61 0.3320(11) -0.0428(9) 0.0185(5) 0.043(3) Uani d U P D 0.544(11) C 1
H H61 0.2989 -0.0651 0.0155 0.052 Uiso calc U P R 0.544(11) C 1
C C62 0.3596(9) -0.0501(10) -0.0087(5) 0.043(4) Uani d U P D 0.544(11) C 1
H H62A 0.3894 -0.0218 -0.0111 0.052 Uiso calc U P R 0.544(11) C 1
H H62B 0.3656 -0.0747 -0.0024 0.052 Uiso calc U P R 0.544(11) C 1
C C63 0.3356(8) -0.0622(10) -0.0403(5) 0.047(4) Uani d U P D 0.544(11) C 1
C C64 0.3646(6) -0.0523(7) -0.0683(4) 0.049(4) Uani d U P DG 0.544(11) C 1
C C65 0.3445(6) -0.0798(7) -0.0943(4) 0.055(4) Uani d U P DG 0.544(11) C 1
H H65 0.3134 -0.1032 -0.0936 0.067 Uiso calc U P R 0.544(11) C 1
C C66 0.3699(7) -0.0731(7) -0.1213(4) 0.064(4) Uani d U P DG 0.544(11) C 1
H H66 0.3562 -0.0919 -0.139 0.076 Uiso calc U P R 0.544(11) C 1
C C67 0.4154(7) -0.0389(8) -0.1223(4) 0.063(4) Uani d U P DG 0.544(11) C 1
C C68 0.4355(5) -0.0115(7) -0.0963(4) 0.058(4) Uani d U P DG 0.544(11) C 1
H H68 0.4665 0.0119 -0.097 0.069 Uiso calc U P R 0.544(11) C 1
C C69 0.4101(6) -0.0182(6) -0.0693(4) 0.049(4) Uani d U P DG 0.544(11) C 1
H H69 0.4238 0.0006 -0.0515 0.059 Uiso calc U P R 0.544(11) C 1
C C70 0.3390(11) 0.0045(8) 0.0141(9) 0.040(3) Uani d U P D 0.544(11) C 1
C C71 0.3790(13) 0.0438(9) 0.0248(14) 0.040(4) Uani d U P D 0.544(11) C 1
H H71 0.4004 0.04 0.0369 0.048 Uiso calc U P R 0.544(11) C 1
C C72 0.3875(9) 0.0863(8) 0.0185(10) 0.038(3) Uani d U P D 0.544(11) C 1
C C73 0.3562(9) 0.0922(9) 0.0010(8) 0.042(4) Uani d U P D 0.544(11) C 1
H H73 0.364 0.1213 -0.0071 0.05 Uiso calc U P R 0.544(11) C 1
C C74 0.3134(10) 0.0547(9) -0.0045(8) 0.043(4) Uani d U P D 0.544(11) C 1
H H74 0.2884 0.0586 -0.0102 0.052 Uiso calc U P R 0.544(11) C 1
C C75 0.3081(12) 0.0119(9) -0.0014(12) 0.043(4) Uani d U P D 0.544(11) C 1
H H75 0.282 -0.0133 -0.0103 0.051 Uiso calc U P R 0.544(11) C 1
C C76 0.4301(8) 0.1274(10) 0.0319(6) 0.039(3) Uani d U P D 0.544(11) C 1
H H76 0.4316 0.156 0.0243 0.046 Uiso calc U P R 0.544(11) C 1
C C77 0.4289(12) 0.1265(15) 0.0672(6) 0.040(4) Uani d U P D 0.544(11) C 1
H H77E 0.4597 0.1485 0.0751 0.048 Uiso calc U P R 0.544(11) C 1
H H77F 0.4217 0.0958 0.0743 0.048 Uiso calc U P R 0.544(11) C 1
C C78 0.3945(10) 0.1378(10) 0.0822(5) 0.040(3) Uani d U P D 0.544(11) C 1
C C79 0.3780(7) 0.1225(7) 0.1135(4) 0.043(3) Uani d U P DG 0.544(11) C 1
C C80 0.3416(8) 0.1274(8) 0.1236(4) 0.049(4) Uani d U P DG 0.544(11) C 1
H H80 0.3289 0.1403 0.11 0.059 Uiso calc U P R 0.544(11) C 1
C C81 0.3239(7) 0.1133(8) 0.1534(5) 0.050(4) Uani d U P DG 0.544(11) C 1
H H81 0.299 0.1166 0.1603 0.06 Uiso calc U P R 0.544(11) C 1
C C82 0.3424(7) 0.0943(7) 0.1732(4) 0.052(4) Uani d U P DG 0.544(11) C 1
C C83 0.3788(7) 0.0894(7) 0.1632(4) 0.049(4) Uani d U P DG 0.544(11) C 1
H H83 0.3915 0.0764 0.1767 0.059 Uiso calc U P R 0.544(11) C 1
C C84 0.3966(6) 0.1035(7) 0.1333(5) 0.045(4) Uani d U P DG 0.544(11) C 1
H H84 0.4214 0.1002 0.1265 0.054 Uiso calc U P R 0.544(11) C 1
C C185 0.4784(8) 0.1285(9) -0.0258(4) 0.045(3) Uani d U P DG 0.544(11) C 1
C C186 0.4554(8) 0.1478(9) -0.0404(5) 0.050(4) Uani d U P DG 0.544(11) C 1
H H186 0.4386 0.1578 -0.0282 0.06 Uiso calc U P R 0.544(11) C 1
C C187 0.4571(9) 0.1525(9) -0.0727(5) 0.056(4) Uani d U P DG 0.544(11) C 1
H H187 0.4414 0.1657 -0.0827 0.067 Uiso calc U P R 0.544(11) C 1
C C188 0.4818(9) 0.1379(8) -0.0904(4) 0.060(4) Uani d U P DG 0.544(11) C 1
H H188 0.4829 0.1411 -0.1125 0.072 Uiso calc U P R 0.544(11) C 1
C C189 0.5047(8) 0.1185(7) -0.0759(5) 0.056(4) Uani d U P DG 0.544(11) C 1
H H189 0.5216 0.1085 -0.088 0.068 Uiso calc U P R 0.544(11) C 1
C C190 0.5030(7) 0.1138(7) -0.0435(5) 0.052(4) Uani d U P DG 0.544(11) C 1
H H190 0.5187 0.1006 -0.0336 0.063 Uiso calc U P R 0.544(11) C 1
C C191 0.5290(9) 0.1812(7) 0.0282(7) 0.042(3) Uani d U P DG 0.544(11) C 1
C C192 0.5374(7) 0.2213(8) 0.0135(5) 0.045(4) Uani d U P DG 0.544(11) C 1
H H192 0.5184 0.2203 -0.0032 0.055 Uiso calc U P R 0.544(11) C 1
C C193 0.5737(7) 0.2629(7) 0.0232(6) 0.048(4) Uani d U P DG 0.544(11) C 1
H H193 0.5794 0.2902 0.0131 0.058 Uiso calc U P R 0.544(11) C 1
C C194 0.6015(7) 0.2643(8) 0.0476(6) 0.052(5) Uani d U P DG 0.544(11) C 1
H H194 0.6262 0.2927 0.0542 0.063 Uiso calc U P R 0.544(11) C 1
C C195 0.5930(10) 0.2243(10) 0.0623(7) 0.053(4) Uani d U P DG 0.544(11) C 1
H H195 0.612 0.2253 0.0789 0.064 Uiso calc U P R 0.544(11) C 1
C C196 0.5568(11) 0.1827(8) 0.0526(8) 0.050(4) Uani d U P DG 0.544(11) C 1
H H196 0.5511 0.1554 0.0626 0.06 Uiso calc U P R 0.544(11) C 1
F F3 0.4377(8) -0.0349(10) -0.1481(5) 0.085(6) Uani d U P D 0.544(11) C 1
F F4 0.3235(9) 0.0801(7) 0.2006(5) 0.064(5) Uani d U P D 0.544(11) C 1
O O3 0.2950(7) -0.0797(10) -0.0424(6) 0.059(6) Uani d U P D 0.544(11) C 1
O O4 0.3830(13) 0.1607(13) 0.0663(6) 0.042(5) Uani d U P D 0.544(11) C 1
P P3 0.3500(4) -0.0564(6) 0.0556(5) 0.048(3) Uani d U P D 0.544(11) C 1
P P4 0.4810(7) 0.1251(6) 0.0169(4) 0.038(2) Uani d U P D 0.544(11) C 1
C C85 0.5797(7) 0.0471(5) -0.0708(4) 0.042(3) Uani d U P DG 0.544(11) C 1
C C86 0.6087(7) 0.0930(6) -0.0644(4) 0.048(4) Uani d U P DG 0.544(11) C 1
H H86 0.6219 0.1023 -0.0442 0.058 Uiso calc U P R 0.544(11) C 1
C C87 0.6183(7) 0.1254(5) -0.0876(4) 0.047(4) Uani d U P DG 0.544(11) C 1
H H87 0.6381 0.1568 -0.0833 0.056 Uiso calc U P R 0.544(11) C 1
C C88 0.5990(7) 0.1118(5) -0.1171(4) 0.045(4) Uani d U P DG 0.544(11) C 1
H H88 0.6056 0.1339 -0.1329 0.054 Uiso calc U P R 0.544(11) C 1
C C89 0.5701(7) 0.0658(6) -0.1234(4) 0.048(4) Uani d U P DG 0.544(11) C 1
H H89 0.5569 0.0565 -0.1436 0.058 Uiso calc U P R 0.544(11) C 1
C C90 0.5604(7) 0.0335(5) -0.1003(4) 0.045(4) Uani d U P DG 0.544(11) C 1
H H90 0.5406 0.0021 -0.1046 0.054 Uiso calc U P R 0.544(11) C 1
C C91 0.5271(6) -0.0493(6) -0.0576(5) 0.051(4) Uani d U P DG 0.544(11) C 1
C C92 0.4814(6) -0.0642(7) -0.0521(5) 0.056(4) Uani d U P DG 0.544(11) C 1
H H92 0.4729 -0.0481 -0.0379 0.068 Uiso calc U P R 0.544(11) C 1
C C93 0.4479(5) -0.1026(7) -0.0675(5) 0.066(5) Uani d U P DG 0.544(11) C 1
H H93 0.4166 -0.1127 -0.0637 0.079 Uiso calc U P R 0.544(11) C 1
C C94 0.4602(6) -0.1261(6) -0.0882(5) 0.069(5) Uani d U P DG 0.544(11) C 1
H H94 0.4374 -0.1523 -0.0987 0.083 Uiso calc U P R 0.544(11) C 1
C C95 0.5060(7) -0.1112(7) -0.0937(5) 0.067(5) Uani d U P DG 0.544(11) C 1
H H95 0.5144 -0.1273 -0.1079 0.081 Uiso calc U P R 0.544(11) C 1
C C96 0.5395(5) -0.0728(7) -0.0784(5) 0.062(4) Uani d U P DG 0.544(11) C 1
H H96 0.5707 -0.0627 -0.0821 0.075 Uiso calc U P R 0.544(11) C 1
C C97 0.6204(7) 0.0009(7) -0.0400(7) 0.039(3) Uani d U P D 0.544(11) C 1
H H97 0.6246 -0.0077 -0.0617 0.047 Uiso calc U P R 0.544(11) C 1
C C98 0.6107(10) -0.0397(9) -0.0177(8) 0.045(4) Uani d U P D 0.544(11) C 1
H H98A 0.6269 -0.0275 0.0024 0.054 Uiso calc U P R 0.544(11) C 1
H H98B 0.5777 -0.0577 -0.0132 0.054 Uiso calc U P R 0.544(11) C 1
C C99 0.6265(13) -0.0702(11) -0.0323(6) 0.051(4) Uani d U P D 0.544(11) C 1
C C100 0.6268(9) -0.1037(7) -0.0094(4) 0.060(4) Uani d U P DG 0.544(11) C 1
C C101 0.6219(9) -0.1008(7) 0.0227(5) 0.065(4) Uani d U P DG 0.544(11) C 1
H H101 0.6152 -0.0787 0.0308 0.078 Uiso calc U P R 0.544(11) C 1
C C102 0.6270(9) -0.1301(8) 0.0428(4) 0.072(4) Uani d U P DG 0.544(11) C 1
H H102 0.6236 -0.1281 0.0647 0.086 Uiso calc U P R 0.544(11) C 1
C C103 0.6368(9) -0.1624(7) 0.0310(5) 0.071(4) Uani d U P DG 0.544(11) C 1
C C104 0.6417(8) -0.1653(7) -0.0011(5) 0.067(4) Uani d U P DG 0.544(11) C 1
H H104 0.6485 -0.1874 -0.0092 0.081 Uiso calc U P R 0.544(11) C 1
C C105 0.6367(8) -0.1360(7) -0.0213(4) 0.064(4) Uani d U P DG 0.544(11) C 1
H H105 0.64 -0.138 -0.0432 0.077 Uiso calc U P R 0.544(11) C 1
C C106 0.6645(7) 0.0430(8) -0.0303(7) 0.035(3) Uani d U P D 0.544(11) C 1
C C107 0.6664(8) 0.0726(10) -0.0079(8) 0.034(4) Uani d U P D 0.544(11) C 1
H H107 0.6387 0.0679 0.0009 0.041 Uiso calc U P R 0.544(11) C 1
C C108 0.7078(8) 0.1100(9) 0.0029(7) 0.034(3) Uani d U P D 0.544(11) C 1
C C109 0.7476(8) 0.1157(10) -0.0110(7) 0.033(4) Uani d U P D 0.544(11) C 1
H H109 0.776 0.1406 -0.0046 0.039 Uiso calc U P R 0.544(11) C 1
C C110 0.7472(8) 0.0882(9) -0.0324(6) 0.038(4) Uani d U P D 0.544(11) C 1
H H110 0.7752 0.0922 -0.0402 0.046 Uiso calc U P R 0.544(11) C 1
C C111 0.7056(7) 0.0525(9) -0.0439(7) 0.035(4) Uani d U P D 0.544(11) C 1
H H111 0.7057 0.0348 -0.0612 0.042 Uiso calc U P R 0.544(11) C 1
C C112 0.7079(10) 0.1427(8) 0.0261(5) 0.037(3) Uani d U P D 0.544(11) C 1
H H112 0.74 0.1668 0.0306 0.044 Uiso calc U P R 0.544(11) C 1
C C113 0.6808(11) 0.1656(12) 0.0117(7) 0.039(3) Uani d U P D 0.544(11) C 1
H H13P 0.6515 0.1414 0.003 0.047 Uiso calc U P R 0.544(11) C 1
H H13Q 0.6738 0.1811 0.0286 0.047 Uiso calc U P R 0.544(11) C 1
C C114 0.7065(9) 0.1990(10) -0.0133(7) 0.041(3) Uani d U P D 0.544(11) C 1
C C115 0.6803(6) 0.2121(7) -0.0344(5) 0.045(3) Uani d U P DG 0.544(11) C 1
C C116 0.7024(5) 0.2381(8) -0.0606(5) 0.050(4) Uani d U P DG 0.544(11) C 1
H H116 0.7333 0.2469 -0.0645 0.06 Uiso calc U P R 0.544(11) C 1
C C117 0.6792(6) 0.2511(8) -0.0812(4) 0.055(4) Uani d U P DG 0.544(11) C 1
H H117 0.6944 0.2689 -0.0991 0.066 Uiso calc U P R 0.544(11) C 1
C C118 0.6340(6) 0.2382(7) -0.0756(4) 0.061(4) Uani d U P DG 0.544(11) C 1
C C119 0.6118(5) 0.2123(7) -0.0494(5) 0.056(4) Uani d U P DG 0.544(11) C 1
H H119 0.5809 0.2035 -0.0456 0.067 Uiso calc U P R 0.544(11) C 1
C C120 0.6350(6) 0.1992(7) -0.0288(4) 0.047(4) Uani d U P DG 0.544(11) C 1
H H120 0.6198 0.1815 -0.0109 0.056 Uiso calc U P R 0.544(11) C 1
C C121 0.6940(7) 0.1653(6) 0.0870(6) 0.039(3) Uani d U P DG 0.544(11) C 1
C C122 0.7368(6) 0.2043(6) 0.0857(5) 0.044(4) Uani d U P DG 0.544(11) C 1
H H122 0.7607 0.204 0.0742 0.053 Uiso calc U P R 0.544(11) C 1
C C123 0.7446(6) 0.2436(6) 0.1012(5) 0.044(4) Uani d U P DG 0.544(11) C 1
H H123 0.7738 0.2702 0.1003 0.053 Uiso calc U P R 0.544(11) C 1
C C124 0.7096(8) 0.2439(6) 0.1180(5) 0.048(4) Uani d U P DG 0.544(11) C 1
H H124 0.7149 0.2708 0.1286 0.058 Uiso calc U P R 0.544(11) C 1
C C125 0.6669(7) 0.2049(8) 0.1193(7) 0.048(4) Uani d U P DG 0.544(11) C 1
H H125 0.643 0.2052 0.1308 0.057 Uiso calc U P R 0.544(11) C 1
C C126 0.6591(7) 0.1656(7) 0.1038(8) 0.041(4) Uani d U P DG 0.544(11) C 1
H H126 0.6299 0.139 0.1047 0.049 Uiso calc U P R 0.544(11) C 1
C C127 0.7144(9) 0.0896(8) 0.0755(7) 0.046(3) Uani d U P D 0.544(11) C 1
C C128 0.7536(8) 0.1125(9) 0.0943(6) 0.052(4) Uani d U P D 0.544(11) C 1
H H128 0.7627 0.1419 0.1025 0.063 Uiso calc U P R 0.544(11) C 1
C C129 0.7784(9) 0.0911(9) 0.1005(7) 0.060(4) Uani d U P D 0.544(11) C 1
H H129 0.8069 0.1074 0.111 0.072 Uiso calc U P R 0.544(11) C 1
C C130 0.7625(9) 0.0463(9) 0.0917(8) 0.063(4) Uani d U P D 0.544(11) C 1
H H130 0.7766 0.03 0.0995 0.075 Uiso calc U P R 0.544(11) C 1
C C131 0.7252(9) 0.0251(9) 0.0711(8) 0.062(4) Uani d U P D 0.544(11) C 1
H H131 0.7177 -0.0029 0.0612 0.075 Uiso calc U P R 0.544(11) C 1
C C132 0.6993(9) 0.0466(8) 0.0655(7) 0.053(4) Uani d U P D 0.544(11) C 1
H H132 0.6712 0.0307 0.0546 0.063 Uiso calc U P R 0.544(11) C 1
F F5 0.6430(8) -0.1886(7) 0.0514(5) 0.089(5) Uani d U P D 0.544(11) C 1
F F6 0.6098(8) 0.2486(7) -0.0950(5) 0.074(5) Uani d U P D 0.544(11) C 1
O O5 0.6391(14) -0.0672(13) -0.0584(5) 0.057(6) Uani d U P D 0.544(11) C 1
O O6 0.7464(8) 0.2105(15) -0.0198(8) 0.041(5) Uani d U P D 0.544(11) C 1
P P5 0.5685(4) 0.0064(4) -0.0399(3) 0.044(2) Uani d U P D 0.544(11) C 1
P P6 0.6790(4) 0.1140(5) 0.0631(4) 0.036(2) Uani d U P D 0.544(11) C 1
C C133 0.6039(8) -0.0412(9) 0.1570(6) 0.052(4) Uani d U P D 0.544(11) C 1
C C134 0.6142(10) -0.0456(11) 0.1877(7) 0.059(5) Uani d U P D 0.544(11) C 1
H H134 0.5906 -0.0683 0.2002 0.07 Uiso calc U P R 0.544(11) C 1
C C135 0.6573(9) -0.0188(10) 0.2016(7) 0.059(5) Uani d U P D 0.544(11) C 1
H H135 0.6631 -0.0241 0.2225 0.071 Uiso calc U P R 0.544(11) C 1
C C136 0.6907(10) 0.0154(10) 0.1838(6) 0.057(4) Uani d U P D 0.544(11) C 1
H H136 0.7199 0.035 0.1925 0.068 Uiso calc U P R 0.544(11) C 1
C C137 0.6815(9) 0.0212(10) 0.1528(6) 0.056(4) Uani d U P D 0.544(11) C 1
H H137 0.7047 0.045 0.1407 0.067 Uiso calc U P R 0.544(11) C 1
C C138 0.6393(8) -0.0069(9) 0.1392(6) 0.055(4) Uani d U P D 0.544(11) C 1
H H138 0.6343 -0.003 0.1178 0.066 Uiso calc U P R 0.544(11) C 1
C C139 0.5556(10) -0.1222(9) 0.1184(7) 0.058(3) Uani d U P D 0.544(11) C 1
C C140 0.5798(10) -0.1404(9) 0.1331(7) 0.061(4) Uani d U P D 0.544(11) C 1
H H140 0.5976 -0.1252 0.151 0.073 Uiso calc U P R 0.544(11) C 1
C C141 0.5789(11) -0.1799(9) 0.1228(8) 0.064(4) Uani d U P D 0.544(11) C 1
H H141 0.5982 -0.1898 0.1316 0.076 Uiso calc U P R 0.544(11) C 1
C C142 0.5483(11) -0.2039(10) 0.0991(8) 0.068(4) Uani d U P D 0.544(11) C 1
H H142 0.5436 -0.233 0.0933 0.082 Uiso calc U P R 0.544(11) C 1
C C143 0.5244(12) -0.1866(12) 0.0835(9) 0.070(4) Uani d U P D 0.544(11) C 1
H H143 0.5033 -0.2041 0.0676 0.084 Uiso calc U P R 0.544(11) C 1
C C144 0.5311(13) -0.1437(11) 0.0913(8) 0.065(4) Uani d U P D 0.544(11) C 1
H H144 0.5192 -0.1293 0.0784 0.077 Uiso calc U P R 0.544(11) C 1
C C145 0.5078(8) -0.1074(9) 0.1669(6) 0.052(4) Uani d U P D 0.544(11) C 1
H H145 0.5163 -0.1287 0.1771 0.063 Uiso calc U P R 0.544(11) C 1
C C146 0.4612(9) -0.1366(12) 0.1490(7) 0.066(5) Uani d U P D 0.544(11) C 1
H H14O 0.4528 -0.1156 0.1388 0.079 Uiso calc U P R 0.544(11) C 1
H H14P 0.4657 -0.1543 0.1324 0.079 Uiso calc U P R 0.544(11) C 1
C C147 0.4216(10) -0.1696(11) 0.1700(7) 0.081(4) Uani d U P D 0.544(11) C 1
C C148 0.3786(7) -0.1727(9) 0.1680(6) 0.088(4) Uani d U P DG 0.544(11) C 1
C C149 0.3745(7) -0.1352(7) 0.1598(7) 0.091(5) Uani d U P DG 0.544(11) C 1
H H149 0.401 -0.1067 0.1556 0.109 Uiso calc U P R 0.544(11) C 1
C C150 0.3316(9) -0.1395(8) 0.1576(8) 0.095(5) Uani d U P DG 0.544(11) C 1
H H150 0.3288 -0.1138 0.1519 0.113 Uiso calc U P R 0.544(11) C 1
C C151 0.2928(7) -0.1812(10) 0.1636(7) 0.103(5) Uani d U P DG 0.544(11) C 1
C C152 0.2969(7) -0.2186(8) 0.1718(8) 0.099(5) Uani d U P DG 0.544(11) C 1
H H152 0.2704 -0.2472 0.1759 0.119 Uiso calc U P R 0.544(11) C 1
C C153 0.3398(9) -0.2144(8) 0.1740(7) 0.094(5) Uani d U P DG 0.544(11) C 1
H H153 0.3426 -0.24 0.1796 0.112 Uiso calc U P R 0.544(11) C 1
C C154 0.5035(11) -0.0780(8) 0.1921(5) 0.048(3) Uani d U P DG 0.544(11) C 1
C C155 0.5135(11) -0.0336(9) 0.1863(5) 0.043(4) Uani d U P DG 0.544(11) C 1
H H155 0.5213 -0.0215 0.1657 0.051 Uiso calc U P R 0.544(11) C 1
C C156 0.5123(12) -0.0069(8) 0.2105(6) 0.041(3) Uani d U P DG 0.544(11) C 1
C C157 0.5010(12) -0.0246(8) 0.2406(5) 0.043(4) Uani d U P DG 0.544(11) C 1
H H157 0.5002 -0.0064 0.2571 0.052 Uiso calc U P R 0.544(11) C 1
C C158 0.4909(13) -0.0691(8) 0.2464(5) 0.049(4) Uani d U P DG 0.544(11) C 1
H H158 0.4832 -0.0812 0.267 0.059 Uiso calc U P R 0.544(11) C 1
C C159 0.4922(12) -0.0958(7) 0.2222(5) 0.050(4) Uani d U P DG 0.544(11) C 1
H H159 0.4853 -0.1261 0.2262 0.061 Uiso calc U P R 0.544(11) C 1
C C160 0.5249(8) 0.0429(8) 0.2037(8) 0.036(3) Uani d U P D 0.544(11) C 1
H H160 0.5206 0.0566 0.2232 0.044 Uiso calc U P R 0.544(11) C 1
C C161 0.5746(8) 0.0708(17) 0.1933(10) 0.036(4) Uani d U P D 0.544(11) C 1
H H61X 0.5796 0.0552 0.1755 0.043 Uiso calc U P R 0.544(11) C 1
H H61Y 0.5805 0.101 0.1859 0.043 Uiso calc U P R 0.544(11) C 1
C C162 0.6083(7) 0.0777(14) 0.2192(7) 0.038(3) Uani d U P D 0.544(11) C 1
C C163 0.6568(5) 0.0975(9) 0.2100(5) 0.041(3) Uani d U P DG 0.544(11) C 1
C C164 0.6721(6) 0.1146(7) 0.1802(5) 0.041(4) Uani d U P DG 0.544(11) C 1
H H164 0.6512 0.1132 0.1648 0.049 Uiso calc U P R 0.544(11) C 1
C C165 0.7180(6) 0.1338(7) 0.1728(4) 0.053(4) Uani d U P DG 0.544(11) C 1
H H165 0.7285 0.1455 0.1524 0.063 Uiso calc U P R 0.544(11) C 1
C C166 0.7487(5) 0.1359(7) 0.1953(5) 0.057(4) Uani d U P DG 0.544(11) C 1
C C167 0.7333(6) 0.1188(9) 0.2251(5) 0.056(4) Uani d U P DG 0.544(11) C 1
H H167 0.7543 0.1202 0.2405 0.068 Uiso calc U P R 0.544(11) C 1
C C168 0.6874(7) 0.0996(10) 0.2325(5) 0.049(4) Uani d U P DG 0.544(11) C 1
H H168 0.6769 0.0879 0.2528 0.059 Uiso calc U P R 0.544(11) C 1
C C169 0.5036(9) 0.1042(5) 0.1741(5) 0.038(3) Uani d U P DG 0.544(11) C 1
C C170 0.5258(10) 0.1312(7) 0.1483(5) 0.041(3) Uani d U P DG 0.544(11) C 1
H H170 0.5303 0.1178 0.1301 0.049 Uiso calc U P R 0.544(11) C 1
C C171 0.5415(7) 0.1777(7) 0.1491(4) 0.042(4) Uani d U P DG 0.544(11) C 1
H H171 0.5567 0.1962 0.1315 0.05 Uiso calc U P R 0.544(11) C 1
C C172 0.5349(6) 0.1972(5) 0.1758(4) 0.042(4) Uani d U P DG 0.544(11) C 1
H H172 0.5456 0.229 0.1763 0.05 Uiso calc U P R 0.544(11) C 1
C C173 0.5127(6) 0.1702(6) 0.2016(4) 0.042(4) Uani d U P DG 0.544(11) C 1
H H173 0.5082 0.1836 0.2198 0.051 Uiso calc U P R 0.544(11) C 1
C C174 0.4970(7) 0.1237(5) 0.2007(4) 0.040(4) Uani d U P DG 0.544(11) C 1
H H174 0.4819 0.1052 0.2184 0.048 Uiso calc U P R 0.544(11) C 1
C C175 0.4306(6) 0.0118(10) 0.1899(6) 0.039(3) Uani d U P DG 0.544(11) C 1
C C176 0.4216(8) 0.0102(12) 0.2217(5) 0.042(4) Uani d U P DG 0.544(11) C 1
H H176 0.446 0.0265 0.236 0.051 Uiso calc U P R 0.544(11) C 1
C C177 0.3771(9) -0.0150(11) 0.2326(5) 0.045(4) Uani d U P DG 0.544(11) C 1
H H177 0.371 -0.016 0.2544 0.054 Uiso calc U P R 0.544(11) C 1
C C178 0.3416(6) -0.0387(7) 0.2116(6) 0.048(4) Uani d U P DG 0.544(11) C 1
H H178 0.3112 -0.0559 0.2191 0.057 Uiso calc U P R 0.544(11) C 1
C C179 0.3505(6) -0.0372(7) 0.1798(6) 0.048(4) Uani d U P DG 0.544(11) C 1
H H179 0.3262 -0.0534 0.1655 0.057 Uiso calc U P R 0.544(11) C 1
C C180 0.3950(7) -0.0119(8) 0.1689(5) 0.046(4) Uani d U P DG 0.544(11) C 1
H H180 0.4012 -0.0109 0.1472 0.055 Uiso calc U P R 0.544(11) C 1
F F7 0.2534(8) -0.1832(11) 0.1634(8) 0.128(7) Uani d U P D 0.544(11) C 1
F F8 0.7917(6) 0.1554(8) 0.1873(6) 0.075(6) Uani d U P D 0.544(11) C 1
O O7 0.4290(10) -0.1970(10) 0.1858(7) 0.092(7) Uani d U P D 0.544(11) C 1
O O8 0.5968(11) 0.0730(14) 0.2463(7) 0.034(6) Uani d U P D 0.544(11) C 1
P P7 0.5497(4) -0.0759(4) 0.1360(3) 0.048(2) Uani d U P D 0.544(11) C 1
P P8 0.4876(7) 0.0437(6) 0.1731(3) 0.035(2) Uani d U P D 0.544(11) C 1
C C49A 0.3128(9) -0.0563(8) 0.0845(7) 0.045(4) Uani d U P DG 0.456(11) C 2
C C50A 0.2706(10) -0.0934(7) 0.0923(8) 0.050(4) Uani d U P DG 0.456(11) C 2
H H50A 0.2613 -0.1224 0.0833 0.06 Uiso calc U P R 0.456(11) C 2
C C51A 0.2422(9) -0.0880(8) 0.1131(8) 0.051(4) Uani d U P DG 0.456(11) C 2
H H51A 0.2135 -0.1134 0.1185 0.061 Uiso calc U P R 0.456(11) C 2
C C52A 0.2560(9) -0.0456(9) 0.1263(7) 0.048(4) Uani d U P DG 0.456(11) C 2
H H52A 0.2366 -0.0419 0.1405 0.058 Uiso calc U P R 0.456(11) C 2
C C53A 0.2981(9) -0.0085(7) 0.1185(6) 0.041(4) Uani d U P DG 0.456(11) C 2
H H53A 0.3075 0.0205 0.1275 0.05 Uiso calc U P R 0.456(11) C 2
C C54A 0.3265(8) -0.0139(7) 0.0976(6) 0.040(4) Uani d U P DG 0.456(11) C 2
H H54A 0.3553 0.0115 0.0923 0.048 Uiso calc U P R 0.456(11) C 2
C C55A 0.3314(7) -0.1227(7) 0.0558(6) 0.056(4) Uani d U P DG 0.456(11) C 2
C C56A 0.3015(10) -0.1531(8) 0.0337(6) 0.066(5) Uani d U P DG 0.456(11) C 2
H H56A 0.2895 -0.1426 0.0178 0.079 Uiso calc U P R 0.456(11) C 2
C C57A 0.2892(10) -0.1989(8) 0.0351(7) 0.070(5) Uani d U P DG 0.456(11) C 2
H H57A 0.2687 -0.2196 0.02 0.084 Uiso calc U P R 0.456(11) C 2
C C58A 0.3067(11) -0.2142(7) 0.0585(7) 0.072(5) Uani d U P DG 0.456(11) C 2
H H58A 0.2983 -0.2455 0.0594 0.086 Uiso calc U P R 0.456(11) C 2
C C59A 0.3366(12) -0.1838(9) 0.0805(7) 0.068(5) Uani d U P DG 0.456(11) C 2
H H59A 0.3486 -0.1943 0.0965 0.082 Uiso calc U P R 0.456(11) C 2
C C60A 0.3489(10) -0.1381(8) 0.0792(7) 0.064(4) Uani d U P DG 0.456(11) C 2
H H60A 0.3693 -0.1173 0.0942 0.076 Uiso calc U P R 0.456(11) C 2
C C61A 0.3297(13) -0.0496(10) 0.0201(6) 0.042(3) Uani d U P D 0.456(11) C 2
H H61A 0.2962 -0.0715 0.0185 0.05 Uiso calc U P R 0.456(11) C 2
C C62A 0.3547(11) -0.0601(13) -0.0073(6) 0.042(4) Uani d U P D 0.456(11) C 2
H H62C 0.3848 -0.0328 -0.0112 0.051 Uiso calc U P R 0.456(11) C 2
H H62D 0.3599 -0.0852 -0.0009 0.051 Uiso calc U P R 0.456(11) C 2
C C63A 0.3267(9) -0.0734(12) -0.0375(6) 0.043(4) Uani d U P D 0.456(11) C 2
C C64A 0.3527(7) -0.0646(9) -0.0673(4) 0.047(4) Uani d U P DG 0.456(11) C 2
C C65A 0.3283(6) -0.0895(9) -0.0932(5) 0.050(4) Uani d U P DG 0.456(11) C 2
H H65A 0.2964 -0.1095 -0.0918 0.06 Uiso calc U P R 0.456(11) C 2
C C66A 0.3508(7) -0.0852(9) -0.1213(4) 0.056(4) Uani d U P DG 0.456(11) C 2
H H66A 0.3341 -0.1022 -0.1391 0.067 Uiso calc U P R 0.456(11) C 2
C C67A 0.3976(7) -0.0559(9) -0.1235(4) 0.057(4) Uani d U P DG 0.456(11) C 2
C C68A 0.4219(6) -0.0310(8) -0.0975(5) 0.058(4) Uani d U P DG 0.456(11) C 2
H H68A 0.4539 -0.011 -0.0989 0.07 Uiso calc U P R 0.456(11) C 2
C C69A 0.3995(7) -0.0353(8) -0.0694(4) 0.052(4) Uani d U P DG 0.456(11) C 2
H H69A 0.4161 -0.0183 -0.0516 0.063 Uiso calc U P R 0.456(11) C 2
C C70A 0.3379(13) -0.0023(9) 0.0149(11) 0.040(3) Uani d U P D 0.456(11) C 2
C C71A 0.3787(15) 0.0376(10) 0.0246(16) 0.039(4) Uani d U P D 0.456(11) C 2
H H71A 0.4017 0.0342 0.0347 0.047 Uiso calc U P R 0.456(11) C 2
C C72A 0.3856(11) 0.0798(10) 0.0199(12) 0.041(3) Uani d U P D 0.456(11) C 2
C C73A 0.3506(11) 0.0847(11) 0.0061(9) 0.042(4) Uani d U P D 0.456(11) C 2
H H73A 0.3513 0.1131 0.0069 0.051 Uiso calc U P R 0.456(11) C 2
C C74A 0.3149(12) 0.0472(10) -0.0087(10) 0.045(4) Uani d U P D 0.456(11) C 2
H H74A 0.2963 0.0511 -0.0236 0.054 Uiso calc U P R 0.456(11) C 2
C C75A 0.3070(15) 0.0042(11) -0.0011(15) 0.043(4) Uani d U P D 0.456(11) C 2
H H75A 0.279 -0.0217 -0.0072 0.051 Uiso calc U P R 0.456(11) C 2
C C76A 0.4283(9) 0.1235(11) 0.0294(7) 0.039(3) Uani d U P D 0.456(11) C 2
H H76A 0.4271 0.1496 0.0195 0.047 Uiso calc U P R 0.456(11) C 2
C C77A 0.4321(14) 0.1311(18) 0.0644(7) 0.039(4) Uani d U P D 0.456(11) C 2
H H77C 0.4632 0.1559 0.0694 0.047 Uiso calc U P R 0.456(11) C 2
H H77D 0.4275 0.1031 0.0749 0.047 Uiso calc U P R 0.456(11) C 2
C C78A 0.3975(12) 0.1435(12) 0.0773(6) 0.038(4) Uani d U P D 0.456(11) C 2
C C79A 0.3816(9) 0.1312(8) 0.1088(4) 0.043(4) Uani d U P DG 0.456(11) C 2
C C80A 0.3436(9) 0.1346(10) 0.1168(5) 0.048(4) Uani d U P DG 0.456(11) C 2
H H80A 0.33 0.1447 0.1017 0.057 Uiso calc U P R 0.456(11) C 2
C C81A 0.3257(8) 0.1234(10) 0.1468(5) 0.051(4) Uani d U P DG 0.456(11) C 2
H H81A 0.2997 0.1257 0.1523 0.062 Uiso calc U P R 0.456(11) C 2
C C82A 0.3456(8) 0.1087(8) 0.1688(4) 0.052(4) Uani d U P DG 0.456(11) C 2
C C83A 0.3836(8) 0.1052(8) 0.1609(5) 0.049(4) Uani d U P DG 0.456(11) C 2
H H83A 0.3972 0.0952 0.1759 0.059 Uiso calc U P R 0.456(11) C 2
C C84A 0.4016(8) 0.1165(8) 0.1309(5) 0.044(4) Uani d U P DG 0.456(11) C 2
H H84A 0.4275 0.1142 0.1254 0.052 Uiso calc U P R 0.456(11) C 2
C C85A 0.4801(10) 0.1286(10) -0.0265(5) 0.046(3) Uani d U P DG 0.456(11) C 2
C C86A 0.4648(11) 0.1536(10) -0.0431(6) 0.050(4) Uani d U P DG 0.456(11) C 2
H H86A 0.4551 0.1717 -0.0323 0.06 Uiso calc U P R 0.456(11) C 2
C C87A 0.4638(11) 0.1522(10) -0.0756(6) 0.057(4) Uani d U P DG 0.456(11) C 2
H H87A 0.4533 0.1693 -0.087 0.068 Uiso calc U P R 0.456(11) C 2
C C88A 0.4780(11) 0.1257(10) -0.0915(5) 0.060(4) Uani d U P DG 0.456(11) C 2
H H88A 0.4773 0.1247 -0.1137 0.072 Uiso calc U P R 0.456(11) C 2
C C89A 0.4933(10) 0.1007(8) -0.0749(6) 0.058(4) Uani d U P DG 0.456(11) C 2
H H89A 0.503 0.0826 -0.0858 0.069 Uiso calc U P R 0.456(11) C 2
C C90A 0.4943(9) 0.1021(9) -0.0424(6) 0.052(4) Uani d U P DG 0.456(11) C 2
H H90A 0.5048 0.085 -0.0311 0.062 Uiso calc U P R 0.456(11) C 2
C C91A 0.5265(11) 0.1818(8) 0.0300(8) 0.043(4) Uani d U P DG 0.456(11) C 2
C C92A 0.5305(9) 0.2219(9) 0.0182(7) 0.048(4) Uani d U P DG 0.456(11) C 2
H H92A 0.5107 0.2207 0.002 0.058 Uiso calc U P R 0.456(11) C 2
C C93A 0.5635(9) 0.2638(8) 0.0300(7) 0.049(5) Uani d U P DG 0.456(11) C 2
H H93A 0.5663 0.2912 0.0219 0.059 Uiso calc U P R 0.456(11) C 2
C C94A 0.5925(9) 0.2655(10) 0.0536(7) 0.050(5) Uani d U P DG 0.456(11) C 2
H H94A 0.6151 0.2941 0.0617 0.06 Uiso calc U P R 0.456(11) C 2
C C95A 0.5885(12) 0.2254(12) 0.0654(8) 0.054(5) Uani d U P DG 0.456(11) C 2
H H95A 0.6083 0.2267 0.0816 0.065 Uiso calc U P R 0.456(11) C 2
C C96A 0.5555(13) 0.1836(10) 0.0536(10) 0.050(4) Uani d U P DG 0.456(11) C 2
H H96A 0.5527 0.1562 0.0617 0.06 Uiso calc U P R 0.456(11) C 2
F F3A 0.4193(9) -0.0543(10) -0.1497(5) 0.070(6) Uani d U P D 0.456(11) C 2
F F4A 0.3293(11) 0.0972(9) 0.1970(6) 0.065(6) Uani d U P D 0.456(11) C 2
O O3A 0.2855(8) -0.0941(10) -0.0355(6) 0.045(6) Uani d U P D 0.456(11) C 2
O O4A 0.3826(16) 0.1610(17) 0.0586(7) 0.041(6) Uani d U P D 0.456(11) C 2
P P3A 0.3507(5) -0.0610(6) 0.0565(5) 0.041(2) Uani d U P D 0.456(11) C 2
P P4A 0.4817(9) 0.1253(7) 0.0161(5) 0.039(3) Uani d U P D 0.456(11) C 2
C C85B 0.5689(9) 0.0356(6) -0.0716(5) 0.043(4) Uani d U P DG 0.456(11) C 2
C C86B 0.5955(8) 0.0822(7) -0.0663(4) 0.044(4) Uani d U P DG 0.456(11) C 2
H H86B 0.6077 0.0931 -0.046 0.053 Uiso calc U P R 0.456(11) C 2
C C87B 0.6042(8) 0.1128(6) -0.0905(5) 0.048(4) Uani d U P DG 0.456(11) C 2
H H87B 0.6224 0.1446 -0.0868 0.058 Uiso calc U P R 0.456(11) C 2
C C88B 0.5863(9) 0.0969(7) -0.1201(5) 0.048(4) Uani d U P DG 0.456(11) C 2
H H88B 0.5923 0.1178 -0.1366 0.058 Uiso calc U P R 0.456(11) C 2
C C89B 0.5597(9) 0.0503(7) -0.1254(4) 0.050(4) Uani d U P DG 0.456(11) C 2
H H89B 0.5475 0.0394 -0.1456 0.06 Uiso calc U P R 0.456(11) C 2
C C90B 0.5510(9) 0.0196(6) -0.1012(5) 0.048(4) Uani d U P DG 0.456(11) C 2
H H90B 0.5328 -0.0122 -0.1048 0.058 Uiso calc U P R 0.456(11) C 2
C C91B 0.5152(7) -0.0583(6) -0.0553(4) 0.054(4) Uani d U P DG 0.456(11) C 2
C C92B 0.4699(8) -0.0721(8) -0.0491(6) 0.059(4) Uani d U P DG 0.456(11) C 2
H H92B 0.4624 -0.0533 -0.0369 0.071 Uiso calc U P R 0.456(11) C 2
C C93B 0.4354(6) -0.1133(8) -0.0607(7) 0.065(5) Uani d U P DG 0.456(11) C 2
H H93B 0.4044 -0.1227 -0.0565 0.078 Uiso calc U P R 0.456(11) C 2
C C94B 0.4463(7) -0.1408(7) -0.0786(6) 0.066(5) Uani d U P DG 0.456(11) C 2
H H94B 0.4228 -0.169 -0.0865 0.079 Uiso calc U P R 0.456(11) C 2
C C95B 0.4917(8) -0.1271(8) -0.0848(6) 0.064(5) Uani d U P DG 0.456(11) C 2
H H95B 0.4992 -0.1459 -0.0969 0.076 Uiso calc U P R 0.456(11) C 2
C C96B 0.5261(6) -0.0858(8) -0.0731(6) 0.062(4) Uani d U P DG 0.456(11) C 2
H H96B 0.5571 -0.0764 -0.0773 0.075 Uiso calc U P R 0.456(11) C 2
C C97A 0.6112(8) -0.0086(8) -0.0404(8) 0.040(3) Uani d U P D 0.456(11) C 2
H H97A 0.6147 -0.0182 -0.0618 0.048 Uiso calc U P R 0.456(11) C 2
C C98A 0.6023(12) -0.0474(11) -0.0167(9) 0.045(4) Uani d U P D 0.456(11) C 2
H H98C 0.6127 -0.0341 0.0044 0.054 Uiso calc U P R 0.456(11) C 2
H H98D 0.5692 -0.0693 -0.0156 0.054 Uiso calc U P R 0.456(11) C 2
C C99A 0.6269(13) -0.0725(11) -0.0261(7) 0.052(4) Uani d U P D 0.456(11) C 2
C C10C 0.6336(9) -0.0985(8) -0.0002(5) 0.061(4) Uani d U P DG 0.456(11) C 2
C C1B 0.6262(11) -0.0945(9) 0.0313(6) 0.067(4) Uani d U P DG 0.456(11) C 2
H H1B 0.6165 -0.0739 0.0377 0.08 Uiso calc U P R 0.456(11) C 2
C C2B 0.6329(11) -0.1207(10) 0.0534(5) 0.072(4) Uani d U P DG 0.456(11) C 2
H H2B 0.6278 -0.118 0.0749 0.087 Uiso calc U P R 0.456(11) C 2
C C3B 0.6470(11) -0.1510(9) 0.0439(6) 0.075(4) Uani d U P DG 0.456(11) C 2
C C4B 0.6545(10) -0.1550(9) 0.0124(6) 0.073(5) Uani d U P DG 0.456(11) C 2
H H4B 0.6642 -0.1756 0.0059 0.088 Uiso calc U P R 0.456(11) C 2
C C5B 0.6478(9) -0.1288(9) -0.0097(5) 0.066(4) Uani d U P DG 0.456(11) C 2
H H5B 0.6529 -0.1315 -0.0312 0.079 Uiso calc U P R 0.456(11) C 2
C C6B 0.6553(8) 0.0344(10) -0.0314(8) 0.035(3) Uani d U P D 0.456(11) C 2
C C7B 0.6594(10) 0.0644(12) -0.0087(10) 0.037(4) Uani d U P D 0.456(11) C 2
H H7B 0.6327 0.0591 0.002 0.044 Uiso calc U P R 0.456(11) C 2
C C8B 0.7016(10) 0.1032(11) -0.0003(8) 0.035(3) Uani d U P D 0.456(11) C 2
C C9B 0.7402(10) 0.1064(12) -0.0153(9) 0.036(4) Uani d U P D 0.456(11) C 2
H H9B 0.7697 0.1295 -0.009 0.043 Uiso calc U P R 0.456(11) C 2
C C10B 0.7366(9) 0.0786(11) -0.0376(8) 0.035(4) Uani d U P D 0.456(11) C 2
H H10B 0.7634 0.0836 -0.0482 0.042 Uiso calc U P R 0.456(11) C 2
C C11B 0.6945(9) 0.0416(11) -0.0464(8) 0.037(4) Uani d U P D 0.456(11) C 2
H H11B 0.6929 0.0216 -0.0626 0.044 Uiso calc U P R 0.456(11) C 2
C C12B 0.7055(12) 0.1353(9) 0.0249(6) 0.038(3) Uani d U P D 0.456(11) C 2
H H12B 0.7388 0.1556 0.0289 0.046 Uiso calc U P R 0.456(11) C 2
C C13B 0.6865(13) 0.1674(14) 0.0144(9) 0.039(4) Uani d U P D 0.456(11) C 2
H H13R 0.6546 0.1482 0.0074 0.047 Uiso calc U P R 0.456(11) C 2
H H13S 0.6864 0.1852 0.0327 0.047 Uiso calc U P R 0.456(11) C 2
C C14B 0.7131(10) 0.1991(12) -0.0109(8) 0.041(4) Uani d U P D 0.456(11) C 2
C C15B 0.6901(8) 0.2169(8) -0.0314(6) 0.046(3) Uani d U P DG 0.456(11) C 2
C C16B 0.7137(7) 0.2416(10) -0.0576(6) 0.050(4) Uani d U P DG 0.456(11) C 2
H H16B 0.7435 0.2467 -0.0618 0.06 Uiso calc U P R 0.456(11) C 2
C C17B 0.6939(8) 0.2591(9) -0.0777(5) 0.054(4) Uani d U P DG 0.456(11) C 2
H H17B 0.7101 0.276 -0.0956 0.065 Uiso calc U P R 0.456(11) C 2
C C18B 0.6505(7) 0.2517(8) -0.0715(5) 0.058(4) Uani d U P DG 0.456(11) C 2
C C19B 0.6268(7) 0.2269(9) -0.0453(6) 0.053(4) Uani d U P DG 0.456(11) C 2
H H19B 0.5971 0.2219 -0.0411 0.064 Uiso calc U P R 0.456(11) C 2
C C20B 0.6466(8) 0.2095(8) -0.0252(5) 0.048(4) Uani d U P DG 0.456(11) C 2
H H20B 0.6305 0.1926 -0.0073 0.057 Uiso calc U P R 0.456(11) C 2
C C21B 0.6959(9) 0.1593(8) 0.0881(7) 0.042(4) Uani d U P DG 0.456(11) C 2
C C22B 0.7404(8) 0.1953(8) 0.0905(6) 0.050(5) Uani d U P DG 0.456(11) C 2
H H22B 0.7644 0.1938 0.0802 0.06 Uiso calc U P R 0.456(11) C 2
C C23B 0.7498(8) 0.2335(7) 0.1081(6) 0.052(5) Uani d U P DG 0.456(11) C 2
H H23B 0.7802 0.2581 0.1098 0.063 Uiso calc U P R 0.456(11) C 2
C C24B 0.7146(10) 0.2358(8) 0.1232(6) 0.050(5) Uani d U P DG 0.456(11) C 2
H H24B 0.721 0.2619 0.1352 0.06 Uiso calc U P R 0.456(11) C 2
C C25B 0.6701(9) 0.1998(10) 0.1208(8) 0.048(4) Uani d U P DG 0.456(11) C 2
H H25B 0.6461 0.2014 0.1311 0.058 Uiso calc U P R 0.456(11) C 2
C C26B 0.6608(8) 0.1616(9) 0.1032(9) 0.043(4) Uani d U P DG 0.456(11) C 2
H H26B 0.6303 0.137 0.1015 0.052 Uiso calc U P R 0.456(11) C 2
C C27B 0.7120(8) 0.0822(8) 0.0747(7) 0.047(3) Uani d U P DG 0.456(11) C 2
C C28B 0.7574(8) 0.1048(6) 0.0839(7) 0.060(4) Uani d U P DG 0.456(11) C 2
H H28B 0.773 0.1368 0.0872 0.072 Uiso calc U P R 0.456(11) C 2
C C29B 0.7801(7) 0.0805(8) 0.0881(7) 0.063(4) Uani d U P DG 0.456(11) C 2
H H29F 0.8112 0.0959 0.0944 0.076 Uiso calc U P R 0.456(11) C 2
C C30B 0.7573(8) 0.0337(8) 0.0833(7) 0.066(5) Uani d U P DG 0.456(11) C 2
H H30B 0.7728 0.0171 0.0862 0.079 Uiso calc U P R 0.456(11) C 2
C C31B 0.7119(8) 0.0111(7) 0.0741(7) 0.065(4) Uani d U P DG 0.456(11) C 2
H H31B 0.6963 -0.0209 0.0708 0.078 Uiso calc U P R 0.456(11) C 2
C C32B 0.6892(7) 0.0354(8) 0.0698(7) 0.059(4) Uani d U P DG 0.456(11) C 2
H H32B 0.6581 0.02 0.0636 0.07 Uiso calc U P R 0.456(11) C 2
F F5A 0.6547(11) -0.1725(10) 0.0669(7) 0.100(7) Uani d U P D 0.456(11) C 2
F F6A 0.6288(8) 0.2652(9) -0.0911(6) 0.071(6) Uani d U P D 0.456(11) C 2
O O5A 0.6442(16) -0.0682(16) -0.0509(7) 0.056(6) Uani d U P D 0.456(11) C 2
O O6A 0.7539(10) 0.2119(17) -0.0150(10) 0.040(6) Uani d U P D 0.456(11) C 2
P P5A 0.5597(5) -0.0028(5) -0.0397(3) 0.037(2) Uani d U P D 0.456(11) C 2
P P6A 0.6793(5) 0.1091(6) 0.0628(5) 0.041(3) Uani d U P D 0.456(11) C 2
C C33B 0.6092(8) -0.0389(9) 0.1584(6) 0.055(4) Uani d U P DG 0.456(11) C 2
C C34B 0.6136(8) -0.0554(8) 0.1872(7) 0.055(5) Uani d U P DG 0.456(11) C 2
H H34B 0.5894 -0.0834 0.195 0.066 Uiso calc U P R 0.456(11) C 2
C C35B 0.6533(10) -0.0310(9) 0.2046(6) 0.059(5) Uani d U P DG 0.456(11) C 2
H H35B 0.6562 -0.0423 0.2242 0.07 Uiso calc U P R 0.456(11) C 2
C C36B 0.6886(8) 0.0099(9) 0.1931(6) 0.060(5) Uani d U P DG 0.456(11) C 2
H H36B 0.7157 0.0266 0.205 0.072 Uiso calc U P R 0.456(11) C 2
C C37B 0.6842(8) 0.0264(8) 0.1644(6) 0.062(5) Uani d U P DG 0.456(11) C 2
H H37B 0.7083 0.0543 0.1565 0.075 Uiso calc U P R 0.456(11) C 2
C C38B 0.6445(9) 0.0020(9) 0.1470(5) 0.057(5) Uani d U P DG 0.456(11) C 2
H H38B 0.6415 0.0132 0.1273 0.068 Uiso calc U P R 0.456(11) C 2
C C39B 0.5628(8) -0.1201(7) 0.1187(5) 0.057(3) Uani d U P DG 0.456(11) C 2
C C40B 0.5938(8) -0.1315(8) 0.1309(6) 0.059(4) Uani d U P DG 0.456(11) C 2
H H40B 0.6141 -0.1136 0.1471 0.071 Uiso calc U P R 0.456(11) C 2
C C41B 0.5952(9) -0.1692(9) 0.1194(7) 0.063(4) Uani d U P DG 0.456(11) C 2
H H41B 0.6164 -0.177 0.1277 0.075 Uiso calc U P R 0.456(11) C 2
C C42B 0.5656(9) -0.1954(8) 0.0957(7) 0.065(5) Uani d U P DG 0.456(11) C 2
H H42B 0.5665 -0.2212 0.0878 0.079 Uiso calc U P R 0.456(11) C 2
C C43B 0.5345(11) -0.1840(11) 0.0835(7) 0.066(4) Uani d U P DG 0.456(11) C 2
H H43B 0.5143 -0.202 0.0673 0.079 Uiso calc U P R 0.456(11) C 2
C C44B 0.5331(10) -0.1464(10) 0.0950(7) 0.062(4) Uani d U P DG 0.456(11) C 2
H H44B 0.5119 -0.1386 0.0867 0.075 Uiso calc U P R 0.456(11) C 2
C C45B 0.5147(10) -0.1058(10) 0.1629(7) 0.052(4) Uani d U P D 0.456(11) C 2
H H45B 0.5239 -0.1269 0.1726 0.062 Uiso calc U P R 0.456(11) C 2
C C46B 0.4685(10) -0.1363(13) 0.1451(8) 0.063(5) Uani d U P D 0.456(11) C 2
H H46B 0.4561 -0.1167 0.1383 0.076 Uiso calc U P R 0.456(11) C 2
H H46C 0.4748 -0.1489 0.1261 0.076 Uiso calc U P R 0.456(11) C 2
C C47B 0.4323(11) -0.1756(11) 0.1646(9) 0.076(4) Uani d U P D 0.456(11) C 2
C C48B 0.3865(7) -0.1848(10) 0.1655(6) 0.085(4) Uani d U P DG 0.456(11) C 2
C C49B 0.3505(9) -0.2280(9) 0.1725(8) 0.091(5) Uani d U P DG 0.456(11) C 2
H H49B 0.3562 -0.2522 0.1769 0.109 Uiso calc U P R 0.456(11) C 2
C C50B 0.3062(8) -0.2357(9) 0.1732(9) 0.093(5) Uani d U P DG 0.456(11) C 2
H H50B 0.2816 -0.2652 0.178 0.112 Uiso calc U P R 0.456(11) C 2
C C51B 0.2978(7) -0.2004(11) 0.1668(9) 0.097(5) Uani d U P DG 0.456(11) C 2
C C52B 0.3338(9) -0.1572(10) 0.1598(9) 0.094(5) Uani d U P DG 0.456(11) C 2
H H52B 0.3281 -0.133 0.1555 0.112 Uiso calc U P R 0.456(11) C 2
C C53B 0.3781(8) -0.1494(8) 0.1591(9) 0.089(5) Uani d U P DG 0.456(11) C 2
H H53B 0.4027 -0.1199 0.1543 0.107 Uiso calc U P R 0.456(11) C 2
C C54B 0.5095(12) -0.0791(10) 0.1890(6) 0.046(4) Uani d U P DG 0.456(11) C 2
C C55B 0.5182(13) -0.0348(10) 0.1843(6) 0.042(4) Uani d U P DG 0.456(11) C 2
H H55B 0.5285 -0.0207 0.1645 0.05 Uiso calc U P R 0.456(11) C 2
C C56B 0.5119(14) -0.0113(9) 0.2086(7) 0.039(3) Uani d U P DG 0.456(11) C 2
C C57B 0.4969(14) -0.0320(9) 0.2376(6) 0.042(4) Uani d U P DG 0.456(11) C 2
H H57B 0.4926 -0.0159 0.2543 0.05 Uiso calc U P R 0.456(11) C 2
C C58B 0.4882(14) -0.0763(9) 0.2423(6) 0.045(4) Uani d U P DG 0.456(11) C 2
H H58B 0.4779 -0.0904 0.2621 0.054 Uiso calc U P R 0.456(11) C 2
C C59B 0.4944(14) -0.0998(8) 0.2180(7) 0.047(4) Uani d U P DG 0.456(11) C 2
H H59B 0.4885 -0.1301 0.2212 0.057 Uiso calc U P R 0.456(11) C 2
C C60B 0.5248(9) 0.0392(10) 0.2030(9) 0.036(3) Uani d U P D 0.456(11) C 2
H H60B 0.5207 0.0519 0.223 0.043 Uiso calc U P R 0.456(11) C 2
C C61B 0.5744(10) 0.068(2) 0.1927(11) 0.036(4) Uani d U P D 0.456(11) C 2
H H61O 0.5797 0.0523 0.175 0.043 Uiso calc U P R 0.456(11) C 2
H H61P 0.5789 0.0975 0.1846 0.043 Uiso calc U P R 0.456(11) C 2
C C62B 0.6104(8) 0.0783(17) 0.2173(8) 0.039(4) Uani d U P D 0.456(11) C 2
C C63B 0.6591(6) 0.1040(11) 0.2081(7) 0.045(4) Uani d U P DG 0.456(11) C 2
C C64B 0.6734(7) 0.1269(9) 0.1797(6) 0.051(5) Uani d U P DG 0.456(11) C 2
H H64B 0.6515 0.1261 0.1654 0.061 Uiso calc U P R 0.456(11) C 2
C C65B 0.7195(8) 0.1510(9) 0.1723(6) 0.056(5) Uani d U P DG 0.456(11) C 2
H H65B 0.7292 0.1666 0.1529 0.067 Uiso calc U P R 0.456(11) C 2
C C66B 0.7514(6) 0.1521(8) 0.1933(6) 0.059(4) Uani d U P DG 0.456(11) C 2
C C67B 0.7372(8) 0.1293(11) 0.2217(6) 0.057(4) Uani d U P DG 0.456(11) C 2
H H67B 0.759 0.1301 0.236 0.068 Uiso calc U P R 0.456(11) C 2
C C68B 0.6911(8) 0.1052(12) 0.2291(6) 0.051(4) Uani d U P DG 0.456(11) C 2
H H68B 0.6814 0.0896 0.2485 0.061 Uiso calc U P R 0.456(11) C 2
C C69B 0.5011(11) 0.1018(7) 0.1745(7) 0.038(3) Uani d U P DG 0.456(11) C 2
C C70B 0.5242(12) 0.1297(9) 0.1492(6) 0.042(4) Uani d U P DG 0.456(11) C 2
H H70B 0.535 0.1186 0.1329 0.05 Uiso calc U P R 0.456(11) C 2
C C71B 0.5312(9) 0.1737(8) 0.1478(5) 0.045(4) Uani d U P DG 0.456(11) C 2
H H71B 0.5469 0.1928 0.1305 0.054 Uiso calc U P R 0.456(11) C 2
C C72B 0.5153(8) 0.1899(6) 0.1717(5) 0.043(4) Uani d U P DG 0.456(11) C 2
H H72B 0.5201 0.2201 0.1707 0.052 Uiso calc U P R 0.456(11) C 2
C C73B 0.4923(8) 0.1621(7) 0.1969(5) 0.042(4) Uani d U P DG 0.456(11) C 2
H H73B 0.4814 0.1732 0.2133 0.05 Uiso calc U P R 0.456(11) C 2
C C74B 0.4852(8) 0.1180(7) 0.1984(5) 0.042(4) Uani d U P DG 0.456(11) C 2
H H74B 0.4695 0.099 0.2156 0.05 Uiso calc U P R 0.456(11) C 2
C C75B 0.4306(7) 0.0137(13) 0.1910(7) 0.039(3) Uani d U P DG 0.456(11) C 2
C C76B 0.4228(9) 0.0098(15) 0.2231(7) 0.042(4) Uani d U P DG 0.456(11) C 2
H H76B 0.4478 0.0208 0.2372 0.05 Uiso calc U P R 0.456(11) C 2
C C77B 0.3786(10) -0.0103(13) 0.2345(6) 0.045(4) Uani d U P DG 0.456(11) C 2
H H77B 0.3732 -0.0129 0.2564 0.054 Uiso calc U P R 0.456(11) C 2
C C78B 0.3420(8) -0.0264(9) 0.2139(7) 0.048(5) Uani d U P DG 0.456(11) C 2
H H78B 0.3118 -0.0401 0.2217 0.058 Uiso calc U P R 0.456(11) C 2
C C79B 0.3498(7) -0.0226(9) 0.1818(7) 0.049(5) Uani d U P DG 0.456(11) C 2
H H79B 0.3248 -0.0336 0.1677 0.058 Uiso calc U P R 0.456(11) C 2
C C80B 0.3941(8) -0.0025(10) 0.1704(6) 0.049(4) Uani d U P DG 0.456(11) C 2
H H80B 0.3994 0.0001 0.1485 0.058 Uiso calc U P R 0.456(11) C 2
F F7A 0.2555(8) -0.2084(12) 0.1673(9) 0.116(7) Uani d U P D 0.456(11) C 2
F F8A 0.7953(7) 0.1766(10) 0.1871(8) 0.087(7) Uani d U P D 0.456(11) C 2
O O7A 0.4462(12) -0.1999(11) 0.1783(8) 0.084(7) Uani d U P D 0.456(11) C 2
O O8A 0.6003(14) 0.0659(16) 0.2443(8) 0.036(8) Uani d U P D 0.456(11) C 2
P P7A 0.5591(6) -0.0708(5) 0.1340(4) 0.049(3) Uani d U P D 0.456(11) C 2
P P8A 0.4872(8) 0.0419(7) 0.1735(4) 0.034(2) Uani d U P D 0.456(11) C 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 '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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
P1 Cu1 Cl1 . . 119.3(5)
P1A Cu1 Cl1 . . 119.3(6)
P1 Cu1 Cl1 . 3_565 110.5(5)
P1A Cu1 Cl1 . 3_565 110.7(6)
Cl1 Cu1 Cl1 . 3_565 112.78(15)
P1 Cu1 Cl2 . 2_665 124.4(4)
P1A Cu1 Cl2 . 2_665 124.0(6)
Cl1 Cu1 Cl2 . 2_665 87.30(12)
Cl1 Cu1 Cl2 3_565 2_665 99.77(12)
P1 Cu1 Cu2 . . 123.8(5)
P1A Cu1 Cu2 . . 123.7(6)
Cl1 Cu1 Cu2 . . 116.14(10)
Cl1 Cu1 Cu2 3_565 . 51.85(9)
Cl2 Cu1 Cu2 2_665 . 49.91(9)
P2 Cu2 Cl2 . . 119.4(4)
P2A Cu2 Cl2 . . 118.5(6)
P2 Cu2 Cl2 . 2_665 105.8(4)
P2A Cu2 Cl2 . 2_665 109.2(6)
Cl2 Cu2 Cl2 . 2_665 110.33(16)
P2 Cu2 Cl1 . 3_565 130.4(4)
P2A Cu2 Cl1 . 3_565 127.5(5)
Cl2 Cu2 Cl1 . 3_565 88.33(12)
Cl2 Cu2 Cl1 2_665 3_565 100.41(12)
P2 Cu2 Cu1 . . 125.1(4)
P2A Cu2 Cu1 . . 125.8(5)
Cl2 Cu2 Cu1 . . 115.49(10)
Cl2 Cu2 Cu1 2_665 . 52.42(9)
Cl1 Cu2 Cu1 3_565 . 50.02(8)
P3A Cu3 Cl7 . . 121.8(6)
P3 Cu3 Cl7 . . 125.8(5)
P3A Cu3 Cl8 . . 126.7(5)
P3 Cu3 Cl8 . . 122.9(5)
Cl7 Cu3 Cl8 . . 92.50(12)
P3A Cu3 Cl3 . . 109.9(6)
P3 Cu3 Cl3 . . 109.3(5)
Cl7 Cu3 Cl3 . . 105.24(12)
Cl8 Cu3 Cl3 . . 96.38(12)
P4 Cu4 Cl4 . . 111.7(5)
P4A Cu4 Cl4 . . 110.9(6)
P4 Cu4 Cl3 . . 133.1(5)
P4A Cu4 Cl3 . . 132.6(6)
Cl4 Cu4 Cl3 . . 91.10(11)
P4 Cu4 Cl8 . . 108.7(5)
P4A Cu4 Cl8 . . 109.8(6)
Cl4 Cu4 Cl8 . . 113.46(12)
Cl3 Cu4 Cl8 . . 97.55(12)
P5A Cu5 Cl3 . . 119.9(4)
P5 Cu5 Cl3 . . 125.8(3)
P5A Cu5 Cl4 . . 127.9(4)
P5 Cu5 Cl4 . . 120.5(3)
Cl3 Cu5 Cl4 . . 91.03(11)
P5A Cu5 Cl5 . . 111.2(4)
P5 Cu5 Cl5 . . 111.9(4)
Cl3 Cu5 Cl5 . . 104.94(12)
Cl4 Cu5 Cl5 . . 97.72(12)
P6A Cu6 Cl6 . . 115.1(6)
P6 Cu6 Cl6 . . 114.1(5)
P6A Cu6 Cl4 . . 110.2(6)
P6 Cu6 Cl4 . . 107.2(4)
Cl6 Cu6 Cl4 . . 111.52(11)
P6A Cu6 Cl5 . . 127.0(5)
P6 Cu6 Cl5 . . 131.3(4)
Cl6 Cu6 Cl5 . . 92.08(12)
Cl4 Cu6 Cl5 . . 99.07(12)
P7A Cu7 Cl5 . . 122.5(5)
P7 Cu7 Cl5 . . 127.9(4)
P7A Cu7 Cl7 . . 120.1(4)
P7 Cu7 Cl7 . . 112.5(3)
Cl5 Cu7 Cl7 . . 106.14(12)
P7A Cu7 Cl6 . . 114.7(5)
P7 Cu7 Cl6 . . 117.5(4)
Cl5 Cu7 Cl6 . . 91.45(12)
Cl7 Cu7 Cl6 . . 95.29(11)
P8A Cu8 Cl6 . . 111.5(6)
P8 Cu8 Cl6 . . 111.3(5)
P8A Cu8 Cl8 . . 113.1(6)
P8 Cu8 Cl8 . . 111.8(5)
Cl6 Cu8 Cl8 . . 106.66(12)
P8A Cu8 Cl7 . . 131.8(6)
P8 Cu8 Cl7 . . 133.2(5)
Cl6 Cu8 Cl7 . . 98.24(12)
Cl8 Cu8 Cl7 . . 92.18(12)
Cu1 Cl1 Cu1 . 2_665 124.83(14)
Cu1 Cl1 Cu2 . 2_665 92.21(12)
Cu1 Cl1 Cu2 2_665 2_665 78.13(11)
Cu2 Cl2 Cu2 . 3_565 126.84(15)
Cu2 Cl2 Cu1 . 3_565 92.15(12)
Cu2 Cl2 Cu1 3_565 3_565 77.67(11)
Cu5 Cl3 Cu4 . . 89.05(11)
Cu5 Cl3 Cu3 . . 131.86(14)
Cu4 Cl3 Cu3 . . 80.96(10)
Cu4 Cl4 Cu6 . . 121.92(14)
Cu4 Cl4 Cu5 . . 88.37(11)
Cu6 Cl4 Cu5 . . 81.36(10)
Cu7 Cl5 Cu6 . . 87.91(11)
Cu7 Cl5 Cu5 . . 130.35(14)
Cu6 Cl5 Cu5 . . 79.24(10)
Cu6 Cl6 Cu8 . . 128.48(13)
Cu6 Cl6 Cu7 . . 87.65(11)
Cu8 Cl6 Cu7 . . 81.08(11)
Cu3 Cl7 Cu8 . . 87.10(12)
Cu3 Cl7 Cu7 . . 129.57(15)
Cu8 Cl7 Cu7 . . 80.88(11)
Cu8 Cl8 Cu3 . . 87.30(11)
Cu8 Cl8 Cu4 . . 125.68(13)
Cu3 Cl8 Cu4 . . 81.79(10)
Cl9 C181 Cl10 . . 112.7(15)
Cl9 C181 H18M . . 109.0
Cl10 C181 H18M . . 109.0
Cl9 C181 H18N . . 109.0
Cl10 C181 H18N . . 109.0
H18M C181 H18N . . 107.8
Cl12 C182 Cl11 . . 111.(2)
Cl12 C182 H18C . . 109.5
Cl11 C182 H18C . . 109.5
Cl12 C182 H18D . . 109.5
Cl11 C182 H18D . . 109.5
H18C C182 H18D . . 108.1
C2 C1 C6 . . 120.0
C2 C1 P1 . . 120.8(10)
C6 C1 P1 . . 119.1(10)
C3 C2 C1 . . 120.0
C3 C2 H2 . . 120.0
C1 C2 H2 . . 120.0
C2 C3 C4 . . 120.0
C2 C3 H3 . . 120.0
C4 C3 H3 . . 120.0
C5 C4 C3 . . 120.0
C5 C4 H4 . . 120.0
C3 C4 H4 . . 120.0
C4 C5 C6 . . 120.0
C4 C5 H5 . . 120.0
C6 C5 H5 . . 120.0
C5 C6 C1 . . 120.0
C5 C6 H6 . . 120.0
C1 C6 H6 . . 120.0
C8 C7 C12 . . 120.0
C8 C7 P1 . . 125.0(10)
C12 C7 P1 . . 115.0(10)
C7 C8 C9 . . 120.0
C7 C8 H8 . . 120.0
C9 C8 H8 . . 120.0
C10 C9 C8 . . 120.0
C10 C9 H9 . . 120.0
C8 C9 H9 . . 120.0
C9 C10 C11 . . 120.0
C9 C10 H10 . . 120.0
C11 C10 H10 . . 120.0
C10 C11 C12 . . 120.0
C10 C11 H11 . . 120.0
C12 C11 H11 . . 120.0
C11 C12 C7 . . 120.0
C11 C12 H12 . . 120.0
C7 C12 H12 . . 120.0
C22 C13 C14 . . 109.5(18)
C22 C13 P1 . . 113.0(14)
C14 C13 P1 . . 107.4(16)
C22 C13 H13 . . 108.9
C14 C13 H13 . . 108.9
P1 C13 H13 . . 108.9
C15 C14 C13 . . 113.0(18)
C15 C14 H14A . . 109.0
C13 C14 H14A . . 109.0
C15 C14 H14B . . 109.0
C13 C14 H14B . . 109.0
H14A C14 H14B . . 107.8
O1 C15 C16 . . 118.7(19)
O1 C15 C14 . . 122.1(19)
C16 C15 C14 . . 119.2(16)
C17 C16 C21 . . 120.0
C17 C16 C15 . . 115.9(12)
C21 C16 C15 . . 124.1(12)
C16 C17 C18 . . 120.0
C16 C17 H17 . . 120.0
C18 C17 H17 . . 120.0
C19 C18 C17 . . 120.0
C19 C18 H18 . . 120.0
C17 C18 H18 . . 120.0
F1 C19 C18 . . 123.1(13)
F1 C19 C20 . . 116.9(13)
C18 C19 C20 . . 120.0
C19 C20 C21 . . 120.0
C19 C20 H20 . . 120.0
C21 C20 H20 . . 120.0
C20 C21 C16 . . 120.0
C20 C21 H21 . . 120.0
C16 C21 H21 . . 120.0
C23 C22 C27 . . 120.0
C23 C22 C13 . . 120.9(14)
C27 C22 C13 . . 119.0(13)
C22 C23 C24 . . 120.0
C22 C23 H23 . . 120.0
C24 C23 H23 . . 120.0
C25 C24 C23 . . 120.0
C25 C24 C28 . . 119.9(13)
C23 C24 C28 . . 120.0(13)
C26 C25 C24 . . 120.0
C26 C25 H25 . . 120.0
C24 C25 H25 . . 120.0
C27 C26 C25 . . 120.0
C27 C26 H26 . . 120.0
C25 C26 H26 . . 120.0
C26 C27 C22 . . 120.0
C26 C27 H27 . . 120.0
C22 C27 H27 . . 120.0
C29 C28 C24 . . 113.(2)
C29 C28 P2 . . 111.8(18)
C24 C28 P2 . . 106.9(14)
C29 C28 H28 . . 108.4
C24 C28 H28 . . 108.4
P2 C28 H28 . . 108.4
C30 C29 C28 . . 118.(2)
C30 C29 H29A . . 107.7
C28 C29 H29A . . 107.7
C30 C29 H29B . . 107.7
C28 C29 H29B . . 107.7
H29A C29 H29B . . 107.1
O2 C30 C31 . . 120.(2)
O2 C30 C29 . . 120.(2)
C31 C30 C29 . . 120.(2)
C32 C31 C36 . . 120.0
C32 C31 C30 . . 117.0(15)
C36 C31 C30 . . 123.0(15)
C31 C32 C33 . . 120.0
C31 C32 H32 . . 120.0
C33 C32 H32 . . 120.0
C32 C33 C34 . . 120.0
C32 C33 H33 . . 120.0
C34 C33 H33 . . 120.0
F2 C34 C35 . . 122.7(16)
F2 C34 C33 . . 117.3(16)
C35 C34 C33 . . 120.0
C36 C35 C34 . . 120.0
C36 C35 H35 . . 120.0
C34 C35 H35 . . 120.0
C35 C36 C31 . . 120.0
C35 C36 H36 . . 120.0
C31 C36 H36 . . 120.0
C38 C37 C42 . . 120.0
C38 C37 P2 . . 123.4(10)
C42 C37 P2 . . 116.6(10)
C39 C38 C37 . . 120.0
C39 C38 H38 . . 120.0
C37 C38 H38 . . 120.0
C38 C39 C40 . . 120.0
C38 C39 H39 . . 120.0
C40 C39 H39 . . 120.0
C41 C40 C39 . . 120.0
C41 C40 H40 . . 120.0
C39 C40 H40 . . 120.0
C40 C41 C42 . . 120.0
C40 C41 H41 . . 120.0
C42 C41 H41 . . 120.0
C41 C42 C37 . . 120.0
C41 C42 H42 . . 120.0
C37 C42 H42 . . 120.0
C44 C43 C48 . . 120.0
C44 C43 P2 . . 123.0(11)
C48 C43 P2 . . 117.0(11)
C45 C44 C43 . . 120.0
C45 C44 H44 . . 120.0
C43 C44 H44 . . 120.0
C46 C45 C44 . . 120.0
C46 C45 H45 . . 120.0
C44 C45 H45 . . 120.0
C47 C46 C45 . . 120.0
C47 C46 H46 . . 120.0
C45 C46 H46 . . 120.0
C46 C47 C48 . . 120.0
C46 C47 H47 . . 120.0
C48 C47 H47 . . 120.0
C47 C48 C43 . . 120.0
C47 C48 H48 . . 120.0
C43 C48 H48 . . 120.0
C1 P1 C7 . . 103.0(10)
C1 P1 C13 . . 102.1(11)
C7 P1 C13 . . 103.0(10)
C1 P1 Cu1 . . 114.5(9)
C7 P1 Cu1 . . 112.5(10)
C13 P1 Cu1 . . 119.8(13)
C37 P2 C28 . . 102.4(11)
C37 P2 C43 . . 104.2(11)
C28 P2 C43 . . 103.4(12)
C37 P2 Cu2 . . 113.7(9)
C28 P2 Cu2 . . 121.4(13)
C43 P2 Cu2 . . 110.0(9)
C2A C1A C6A . . 120.0
C2A C1A P1A . . 122.7(12)
C6A C1A P1A . . 116.9(12)
C3A C2A C1A . . 120.0
C3A C2A H2A . . 120.0
C1A C2A H2A . . 120.0
C2A C3A C4A . . 120.0
C2A C3A H3A . . 120.0
C4A C3A H3A . . 120.0
C3A C4A C5A . . 120.0
C3A C4A H4A . . 120.0
C5A C4A H4A . . 120.0
C6A C5A C4A . . 120.0
C6A C5A H5A . . 120.0
C4A C5A H5A . . 120.0
C5A C6A C1A . . 120.0
C5A C6A H6A . . 120.0
C1A C6A H6A . . 120.0
C8A C7A C12A . . 120.0
C8A C7A P1A . . 124.9(13)
C12A C7A P1A . . 114.8(14)
C7A C8A C9A . . 120.0
C7A C8A H8A . . 120.0
C9A C8A H8A . . 120.0
C8A C9A C10A . . 120.0
C8A C9A H9A . . 120.0
C10A C9A H9A . . 120.0
C9A C10A C11A . . 120.0
C9A C10A H10A . . 120.0
C11A C10A H10A . . 120.0
C12A C11A C10A . . 120.0
C12A C11A H11A . . 120.0
C10A C11A H11A . . 120.0
C11A C12A C7A . . 120.0
C11A C12A H12A . . 120.0
C7A C12A H12A . . 120.0
C22A C13A C14A . . 109.(2)
C22A C13A P1A . . 107.3(15)
C14A C13A P1A . . 110.(2)
C22A C13A H13A . . 110.2
C14A C13A H13A . . 110.2
P1A C13A H13A . . 110.2
C15A C14A C13A . . 109.(2)
C15A C14A H14C . . 109.8
C13A C14A H14C . . 109.8
C15A C14A H14D . . 109.8
C13A C14A H14D . . 109.8
H14C C14A H14D . . 108.2
O1A C15A C16A . . 123.(3)
O1A C15A C14A . . 121.(3)
C16A C15A C14A . . 115.0(19)
C17A C16A C21A . . 120.0
C17A C16A C15A . . 119.4(15)
C21A C16A C15A . . 120.6(15)
C18A C17A C16A . . 120.0
C18A C17A H17A . . 120.0
C16A C17A H17A . . 120.0
C17A C18A C19A . . 120.0
C17A C18A H18A . . 120.0
C19A C18A H18A . . 120.0
F1A C19A C20A . . 119.3(17)
F1A C19A C18A . . 120.5(18)
C20A C19A C18A . . 120.0
C19A C20A C21A . . 120.0
C19A C20A H20A . . 120.0
C21A C20A H20A . . 120.0
C20A C21A C16A . . 120.0
C20A C21A H21A . . 120.0
C16A C21A H21A . . 120.0
C23A C22A C27A . . 120.0
C23A C22A C13A . . 117.4(17)
C27A C22A C13A . . 122.6(17)
C24A C23A C22A . . 120.0
C24A C23A H23A . . 120.0
C22A C23A H23A . . 120.0
C25A C24A C23A . . 120.0
C25A C24A C28A . . 119.3(16)
C23A C24A C28A . . 120.6(16)
C26A C25A C24A . . 120.0
C26A C25A H25A . . 120.0
C24A C25A H25A . . 120.0
C27A C26A C25A . . 120.0
C27A C26A H26A . . 120.0
C25A C26A H26A . . 120.0
C26A C27A C22A . . 120.0
C26A C27A H27A . . 120.0
C22A C27A H27A . . 120.0
C24A C28A C29A . . 109.(2)
C24A C28A P2A . . 116.4(19)
C29A C28A P2A . . 108.3(19)
C24A C28A H28A . . 107.7
C29A C28A H28A . . 107.7
P2A C28A H28A . . 107.7
C30A C29A C28A . . 115.(2)
C30A C29A H29C . . 108.4
C28A C29A H29C . . 108.4
C30A C29A H29D . . 108.4
C28A C29A H29D . . 108.4
H29C C29A H29D . . 107.5
O2A C30A C31A . . 123.(3)
O2A C30A C29A . . 117.(3)
C31A C30A C29A . . 119.(2)
C32A C31A C36A . . 120.0
C32A C31A C30A . . 117.8(17)
C36A C31A C30A . . 122.2(17)
C33A C32A C31A . . 120.0
C33A C32A H32A . . 120.0
C31A C32A H32A . . 120.0
C32A C33A C34A . . 120.0
C32A C33A H33A . . 120.0
C34A C33A H33A . . 120.0
F2A C34A C33A . . 114.(2)
F2A C34A C35A . . 126.(2)
C33A C34A C35A . . 120.0
C36A C35A C34A . . 120.0
C36A C35A H35A . . 120.0
C34A C35A H35A . . 120.0
C35A C36A C31A . . 120.0
C35A C36A H36A . . 120.0
C31A C36A H36A . . 120.0
C38A C37A C42A . . 120.0
C38A C37A P2A . . 123.5(13)
C42A C37A P2A . . 116.0(13)
C37A C38A C39A . . 120.0
C37A C38A H38A . . 120.0
C39A C38A H38A . . 120.0
C40A C39A C38A . . 120.0
C40A C39A H39A . . 120.0
C38A C39A H39A . . 120.0
C39A C40A C41A . . 120.0
C39A C40A H40A . . 120.0
C41A C40A H40A . . 120.0
C40A C41A C42A . . 120.0
C40A C41A H41A . . 120.0
C42A C41A H41A . . 120.0
C41A C42A C37A . . 120.0
C41A C42A H42A . . 120.0
C37A C42A H42A . . 120.0
C44A C43A C48A . . 120.0
C44A C43A P2A . . 121.0(14)
C48A C43A P2A . . 119.0(14)
C45A C44A C43A . . 120.0
C45A C44A H44A . . 120.0
C43A C44A H44A . . 120.0
C44A C45A C46A . . 120.0
C44A C45A H45A . . 120.0
C46A C45A H45A . . 120.0
C45A C46A C47A . . 120.0
C45A C46A H46A . . 120.0
C47A C46A H46A . . 120.0
C48A C47A C46A . . 120.0
C48A C47A H47A . . 120.0
C46A C47A H47A . . 120.0
C47A C48A C43A . . 120.0
C47A C48A H48A . . 120.0
C43A C48A H48A . . 120.0
C7A P1A C1A . . 102.3(13)
C7A P1A C13A . . 102.4(13)
C1A P1A C13A . . 99.6(14)
C7A P1A Cu1 . . 117.1(14)
C1A P1A Cu1 . . 113.0(11)
C13A P1A Cu1 . . 119.8(16)
C37A P2A C28A . . 106.5(14)
C37A P2A C43A . . 110.6(13)
C28A P2A C43A . . 94.8(12)
C37A P2A Cu2 . . 114.3(11)
C28A P2A Cu2 . . 118.3(16)
C43A P2A Cu2 . . 110.6(11)
C50 C49 C54 . . 120.0
C50 C49 P3 . . 123.4(11)
C54 C49 P3 . . 116.6(11)
C51 C50 C49 . . 120.0
C51 C50 H50 . . 120.0
C49 C50 H50 . . 120.0
C50 C51 C52 . . 120.0
C50 C51 H51 . . 120.0
C52 C51 H51 . . 120.0
C53 C52 C51 . . 120.0
C53 C52 H52 . . 120.0
C51 C52 H52 . . 120.0
C52 C53 C54 . . 120.0
C52 C53 H53 . . 120.0
C54 C53 H53 . . 120.0
C53 C54 C49 . . 120.0
C53 C54 H54 . . 120.0
C49 C54 H54 . . 120.0
C56 C55 C60 . . 120.0
C56 C55 P3 . . 124.0(11)
C60 C55 P3 . . 115.7(11)
C57 C56 C55 . . 120.0
C57 C56 H56 . . 120.0
C55 C56 H56 . . 120.0
C56 C57 C58 . . 120.0
C56 C57 H57 . . 120.0
C58 C57 H57 . . 120.0
C57 C58 C59 . . 120.0
C57 C58 H58 . . 120.0
C59 C58 H58 . . 120.0
C60 C59 C58 . . 120.0
C60 C59 H59 . . 120.0
C58 C59 H59 . . 120.0
C59 C60 C55 . . 120.0
C59 C60 H60 . . 120.0
C55 C60 H60 . . 120.0
C70 C61 C62 . . 106.(2)
C70 C61 P3 . . 118.6(17)
C62 C61 P3 . . 107.3(16)
C70 C61 H61 . . 108.1
C62 C61 H61 . . 108.1
P3 C61 H61 . . 108.1
C63 C62 C61 . . 114.6(18)
C63 C62 H62A . . 108.6
C61 C62 H62A . . 108.6
C63 C62 H62B . . 108.6
C61 C62 H62B . . 108.6
H62A C62 H62B . . 107.6
O3 C63 C64 . . 121.(2)
O3 C63 C62 . . 122.(2)
C64 C63 C62 . . 117.0(18)
C65 C64 C69 . . 120.0
C65 C64 C63 . . 116.7(13)
C69 C64 C63 . . 123.3(13)
C64 C65 C66 . . 120.0
C64 C65 H65 . . 120.0
C66 C65 H65 . . 120.0
C67 C66 C65 . . 120.0
C67 C66 H66 . . 120.0
C65 C66 H66 . . 120.0
F3 C67 C66 . . 117.2(16)
F3 C67 C68 . . 122.8(16)
C66 C67 C68 . . 120.0
C69 C68 C67 . . 120.0
C69 C68 H68 . . 120.0
C67 C68 H68 . . 120.0
C68 C69 C64 . . 120.0
C68 C69 H69 . . 120.0
C64 C69 H69 . . 120.0
C75 C70 C71 . . 116.4(19)
C75 C70 C61 . . 121.9(19)
C71 C70 C61 . . 121.6(19)
C72 C71 C70 . . 122.(2)
C72 C71 H71 . . 119.0
C70 C71 H71 . . 119.0
C71 C72 C73 . . 119.3(19)
C71 C72 C76 . . 119.9(19)
C73 C72 C76 . . 120.8(19)
C74 C73 C72 . . 119.(2)
C74 C73 H73 . . 120.5
C72 C73 H73 . . 120.5
C75 C74 C73 . . 118.(2)
C75 C74 H74 . . 120.9
C73 C74 H74 . . 120.9
C70 C75 C74 . . 122.(2)
C70 C75 H75 . . 118.9
C74 C75 H75 . . 118.9
C77 C76 C72 . . 111.(2)
C77 C76 P4 . . 110.8(17)
C72 C76 P4 . . 107.6(16)
C77 C76 H76 . . 109.2
C72 C76 H76 . . 109.2
P4 C76 H76 . . 109.2
C76 C77 C78 . . 115.3(19)
C76 C77 H77E . . 108.4
C78 C77 H77E . . 108.4
C76 C77 H77F . . 108.4
C78 C77 H77F . . 108.4
H77E C77 H77F . . 107.5
O4 C78 C79 . . 123.4(19)
O4 C78 C77 . . 116.(2)
C79 C78 C77 . . 120.2(18)
C80 C79 C84 . . 120.0
C80 C79 C78 . . 116.8(13)
C84 C79 C78 . . 123.2(13)
C81 C80 C79 . . 120.0
C81 C80 H80 . . 120.0
C79 C80 H80 . . 120.0
C80 C81 C82 . . 120.0
C80 C81 H81 . . 120.0
C82 C81 H81 . . 120.0
F4 C82 C83 . . 122.3(15)
F4 C82 C81 . . 117.6(15)
C83 C82 C81 . . 120.0
C82 C83 C84 . . 120.0
C82 C83 H83 . . 120.0
C84 C83 H83 . . 120.0
C83 C84 C79 . . 120.0
C83 C84 H84 . . 120.0
C79 C84 H84 . . 120.0
C186 C185 C190 . . 120.0
C186 C185 P4 . . 122.1(12)
C190 C185 P4 . . 117.7(12)
C187 C186 C185 . . 120.0
C187 C186 H186 . . 120.0
C185 C186 H186 . . 120.0
C186 C187 C188 . . 120.0
C186 C187 H187 . . 120.0
C188 C187 H187 . . 120.0
C189 C188 C187 . . 120.0
C189 C188 H188 . . 120.0
C187 C188 H188 . . 120.0
C188 C189 C190 . . 120.0
C188 C189 H189 . . 120.0
C190 C189 H189 . . 120.0
C189 C190 C185 . . 120.0
C189 C190 H190 . . 120.0
C185 C190 H190 . . 120.0
C192 C191 C196 . . 120.0
C192 C191 P4 . . 122.3(12)
C196 C191 P4 . . 117.7(12)
C193 C192 C191 . . 120.0
C193 C192 H192 . . 120.0
C191 C192 H192 . . 120.0
C192 C193 C194 . . 120.0
C192 C193 H193 . . 120.0
C194 C193 H193 . . 120.0
C195 C194 C193 . . 120.0
C195 C194 H194 . . 120.0
C193 C194 H194 . . 120.0
C194 C195 C196 . . 120.0
C194 C195 H195 . . 120.0
C196 C195 H195 . . 120.0
C195 C196 C191 . . 120.0
C195 C196 H196 . . 120.0
C191 C196 H196 . . 120.0
C49 P3 C61 . . 101.5(12)
C49 P3 C55 . . 102.2(10)
C61 P3 C55 . . 103.2(11)
C49 P3 Cu3 . . 118.2(12)
C61 P3 Cu3 . . 118.2(13)
C55 P3 Cu3 . . 111.4(10)
C185 P4 C191 . . 103.9(12)
C185 P4 C76 . . 105.2(11)
C191 P4 C76 . . 102.9(13)
C185 P4 Cu4 . . 114.6(10)
C191 P4 Cu4 . . 110.4(11)
C76 P4 Cu4 . . 118.4(13)
C86 C85 C90 . . 120.0
C86 C85 P5 . . 118.3(9)
C90 C85 P5 . . 121.7(9)
C85 C86 C87 . . 120.0
C85 C86 H86 . . 120.0
C87 C86 H86 . . 120.0
C88 C87 C86 . . 120.0
C88 C87 H87 . . 120.0
C86 C87 H87 . . 120.0
C87 C88 C89 . . 120.0
C87 C88 H88 . . 120.0
C89 C88 H88 . . 120.0
C88 C89 C90 . . 120.0
C88 C89 H89 . . 120.0
C90 C89 H89 . . 120.0
C89 C90 C85 . . 120.0
C89 C90 H90 . . 120.0
C85 C90 H90 . . 120.0
C92 C91 C96 . . 120.0
C92 C91 P5 . . 116.1(10)
C96 C91 P5 . . 123.5(10)
C93 C92 C91 . . 120.0
C93 C92 H92 . . 120.0
C91 C92 H92 . . 120.0
C92 C93 C94 . . 120.0
C92 C93 H93 . . 120.0
C94 C93 H93 . . 120.0
C95 C94 C93 . . 120.0
C95 C94 H94 . . 120.0
C93 C94 H94 . . 120.0
C94 C95 C96 . . 120.0
C94 C95 H95 . . 120.0
C96 C95 H95 . . 120.0
C95 C96 C91 . . 120.0
C95 C96 H96 . . 120.0
C91 C96 H96 . . 120.0
C106 C97 C98 . . 109.4(19)
C106 C97 P5 . . 116.1(15)
C98 C97 P5 . . 107.0(15)
C106 C97 H97 . . 108.0
C98 C97 H97 . . 108.0
P5 C97 H97 . . 108.0
C99 C98 C97 . . 110.8(19)
C99 C98 H98A . . 109.5
C97 C98 H98A . . 109.5
C99 C98 H98B . . 109.5
C97 C98 H98B . . 109.5
H98A C98 H98B . . 108.1
O5 C99 C100 . . 123.(2)
O5 C99 C98 . . 125.(2)
C100 C99 C98 . . 112.5(18)
C101 C100 C105 . . 120.0
C101 C100 C99 . . 122.9(14)
C105 C100 C99 . . 116.8(14)
C100 C101 C102 . . 120.0
C100 C101 H101 . . 120.0
C102 C101 H101 . . 120.0
C103 C102 C101 . . 120.0
C103 C102 H102 . . 120.0
C101 C102 H102 . . 120.0
F5 C103 C102 . . 117.6(16)
F5 C103 C104 . . 122.4(16)
C102 C103 C104 . . 120.0
C103 C104 C105 . . 120.0
C103 C104 H104 . . 120.0
C105 C104 H104 . . 120.0
C104 C105 C100 . . 120.0
C104 C105 H105 . . 120.0
C100 C105 H105 . . 120.0
C107 C106 C111 . . 116.8(18)
C107 C106 C97 . . 123.0(17)
C111 C106 C97 . . 120.2(17)
C106 C107 C108 . . 123.1(18)
C106 C107 H107 . . 118.5
C108 C107 H107 . . 118.5
C109 C108 C107 . . 116.3(17)
C109 C108 C112 . . 122.7(19)
C107 C108 C112 . . 120.9(18)
C110 C109 C108 . . 123.(2)
C110 C109 H109 . . 118.7
C108 C109 H109 . . 118.7
C109 C110 C111 . . 120.5(19)
C109 C110 H110 . . 119.8
C111 C110 H110 . . 119.8
C106 C111 C110 . . 120.5(18)
C106 C111 H111 . . 119.8
C110 C111 H111 . . 119.8
C108 C112 C113 . . 109.(2)
C108 C112 P6 . . 111.9(16)
C113 C112 P6 . . 107.7(15)
C108 C112 H112 . . 109.5
C113 C112 H112 . . 109.5
P6 C112 H112 . . 109.5
C114 C113 C112 . . 113.0(18)
C114 C113 H13P . . 109.0
C112 C113 H13P . . 109.0
C114 C113 H13Q . . 109.0
C112 C113 H13Q . . 109.0
H13P C113 H13Q . . 107.8
O6 C114 C113 . . 122.(2)
O6 C114 C115 . . 119.5(19)
C113 C114 C115 . . 117.3(17)
C116 C115 C120 . . 120.0
C116 C115 C114 . . 117.8(13)
C120 C115 C114 . . 122.2(13)
C117 C116 C115 . . 120.0
C117 C116 H116 . . 120.0
C115 C116 H116 . . 120.0
C116 C117 C118 . . 120.0
C116 C117 H117 . . 120.0
C118 C117 H117 . . 120.0
F6 C118 C119 . . 117.4(14)
F6 C118 C117 . . 122.6(14)
C119 C118 C117 . . 120.0
C118 C119 C120 . . 120.0
C118 C119 H119 . . 120.0
C120 C119 H119 . . 120.0
C119 C120 C115 . . 120.0
C119 C120 H120 . . 120.0
C115 C120 H120 . . 120.0
C122 C121 C126 . . 120.0
C122 C121 P6 . . 122.4(10)
C126 C121 P6 . . 117.2(10)
C121 C122 C123 . . 120.0
C121 C122 H122 . . 120.0
C123 C122 H122 . . 120.0
C124 C123 C122 . . 120.0
C124 C123 H123 . . 120.0
C122 C123 H123 . . 120.0
C123 C124 C125 . . 120.0
C123 C124 H124 . . 120.0
C125 C124 H124 . . 120.0
C126 C125 C124 . . 120.0
C126 C125 H125 . . 120.0
C124 C125 H125 . . 120.0
C125 C126 C121 . . 120.0
C125 C126 H126 . . 120.0
C121 C126 H126 . . 120.0
C132 C127 C128 . . 121.4(19)
C132 C127 P6 . . 114.4(16)
C128 C127 P6 . . 124.3(16)
C129 C128 C127 . . 118.(2)
C129 C128 H128 . . 120.9
C127 C128 H128 . . 120.9
C130 C129 C128 . . 121.(2)
C130 C129 H129 . . 119.4
C128 C129 H129 . . 119.4
C129 C130 C131 . . 119.(2)
C129 C130 H130 . . 120.5
C131 C130 H130 . . 120.5
C130 C131 C132 . . 118.(2)
C130 C131 H131 . . 120.8
C132 C131 H131 . . 120.8
C127 C132 C131 . . 120.(2)
C127 C132 H132 . . 119.9
C131 C132 H132 . . 119.9
C85 P5 C97 . . 103.1(11)
C85 P5 C91 . . 104.0(9)
C97 P5 C91 . . 99.7(10)
C85 P5 Cu5 . . 119.4(10)
C97 P5 Cu5 . . 118.2(10)
C91 P5 Cu5 . . 109.8(8)
C127 P6 C121 . . 109.0(11)
C127 P6 C112 . . 100.9(12)
C121 P6 C112 . . 98.8(11)
C127 P6 Cu6 . . 112.5(10)
C121 P6 Cu6 . . 114.1(9)
C112 P6 Cu6 . . 120.0(12)
C134 C133 C138 . . 116.4(19)
C134 C133 P7 . . 128.1(18)
C138 C133 P7 . . 115.5(17)
C133 C134 C135 . . 125.(2)
C133 C134 H134 . . 117.7
C135 C134 H134 . . 117.7
C136 C135 C134 . . 117.(2)
C136 C135 H135 . . 121.4
C134 C135 H135 . . 121.4
C135 C136 C137 . . 120.(2)
C135 C136 H136 . . 120.1
C137 C136 H136 . . 120.1
C138 C137 C136 . . 122.(2)
C138 C137 H137 . . 119.1
C136 C137 H137 . . 119.1
C137 C138 C133 . . 120.(2)
C137 C138 H138 . . 120.0
C133 C138 H138 . . 120.0
C140 C139 C144 . . 118.(2)
C140 C139 P7 . . 121.9(18)
C144 C139 P7 . . 119.6(18)
C141 C140 C139 . . 123.(2)
C141 C140 H140 . . 118.5
C139 C140 H140 . . 118.5
C142 C141 C140 . . 116.(2)
C142 C141 H141 . . 121.8
C140 C141 H141 . . 121.8
C143 C142 C141 . . 122.(2)
C143 C142 H142 . . 119.1
C141 C142 H142 . . 119.1
C142 C143 C144 . . 120.(2)
C142 C143 H143 . . 119.9
C144 C143 H143 . . 119.9
C143 C144 C139 . . 119.(2)
C143 C144 H144 . . 120.6
C139 C144 H144 . . 120.6
C154 C145 C146 . . 111.(2)
C154 C145 P7 . . 115.3(16)
C146 C145 P7 . . 104.8(16)
C154 C145 H145 . . 108.5
C146 C145 H145 . . 108.5
P7 C145 H145 . . 108.5
C147 C146 C145 . . 114.(2)
C147 C146 H14O . . 108.7
C145 C146 H14O . . 108.7
C147 C146 H14P . . 108.7
C145 C146 H14P . . 108.7
H14O C146 H14P . . 107.6
O7 C147 C148 . . 123.(3)
O7 C147 C146 . . 115.(3)
C148 C147 C146 . . 121.(2)
C149 C148 C153 . . 120.0
C149 C148 C147 . . 121.3(18)
C153 C148 C147 . . 118.7(18)
C148 C149 C150 . . 120.0
C148 C149 H149 . . 120.0
C150 C149 H149 . . 120.0
C151 C150 C149 . . 120.0
C151 C150 H150 . . 120.0
C149 C150 H150 . . 120.0
F7 C151 C152 . . 121.(2)
F7 C151 C150 . . 118.(2)
C152 C151 C150 . . 120.0
C151 C152 C153 . . 120.0
C151 C152 H152 . . 120.0
C153 C152 H152 . . 120.0
C152 C153 C148 . . 120.0
C152 C153 H153 . . 120.0
C148 C153 H153 . . 120.0
C155 C154 C159 . . 120.0
C155 C154 C145 . . 121.9(14)
C159 C154 C145 . . 118.0(14)
C154 C155 C156 . . 120.0
C154 C155 H155 . . 120.0
C156 C155 H155 . . 120.0
C157 C156 C155 . . 120.0
C157 C156 C160 . . 120.7(14)
C155 C156 C160 . . 119.3(14)
C156 C157 C158 . . 120.0
C156 C157 H157 . . 120.0
C158 C157 H157 . . 120.0
C159 C158 C157 . . 120.0
C159 C158 H158 . . 120.0
C157 C158 H158 . . 120.0
C158 C159 C154 . . 120.0
C158 C159 H159 . . 120.0
C154 C159 H159 . . 120.0
C161 C160 C156 . . 110.(2)
C161 C160 P8 . . 109.6(17)
C156 C160 P8 . . 109.5(16)
C161 C160 H160 . . 109.1
C156 C160 H160 . . 109.1
P8 C160 H160 . . 109.1
C162 C161 C160 . . 113.1(19)
C162 C161 H61X . . 109.0
C160 C161 H61X . . 109.0
C162 C161 H61Y . . 109.0
C160 C161 H61Y . . 109.0
H61X C161 H61Y . . 107.8
O8 C162 C163 . . 122.(2)
O8 C162 C161 . . 121.(2)
C163 C162 C161 . . 117.0(17)
C164 C163 C168 . . 120.0
C164 C163 C162 . . 121.9(13)
C168 C163 C162 . . 118.0(13)
C165 C164 C163 . . 120.0
C165 C164 H164 . . 120.0
C163 C164 H164 . . 120.0
C166 C165 C164 . . 120.0
C166 C165 H165 . . 120.0
C164 C165 H165 . . 120.0
F8 C166 C167 . . 122.5(15)
F8 C166 C165 . . 117.4(15)
C167 C166 C165 . . 120.0
C166 C167 C168 . . 120.0
C166 C167 H167 . . 120.0
C168 C167 H167 . . 120.0
C167 C168 C163 . . 120.0
C167 C168 H168 . . 120.0
C163 C168 H168 . . 120.0
C170 C169 C174 . . 120.0
C170 C169 P8 . . 118.4(11)
C174 C169 P8 . . 121.5(11)
C171 C170 C169 . . 120.0
C171 C170 H170 . . 120.0
C169 C170 H170 . . 120.0
C170 C171 C172 . . 120.0
C170 C171 H171 . . 120.0
C172 C171 H171 . . 120.0
C173 C172 C171 . . 120.0
C173 C172 H172 . . 120.0
C171 C172 H172 . . 120.0
C172 C173 C174 . . 120.0
C172 C173 H173 . . 120.0
C174 C173 H173 . . 120.0
C173 C174 C169 . . 120.0
C173 C174 H174 . . 120.0
C169 C174 H174 . . 120.0
C176 C175 C180 . . 120.0
C176 C175 P8 . . 123.7(12)
C180 C175 P8 . . 116.3(12)
C177 C176 C175 . . 120.0
C177 C176 H176 . . 120.0
C175 C176 H176 . . 120.0
C178 C177 C176 . . 120.0
C178 C177 H177 . . 120.0
C176 C177 H177 . . 120.0
C177 C178 C179 . . 120.0
C177 C178 H178 . . 120.0
C179 C178 H178 . . 120.0
C180 C179 C178 . . 120.0
C180 C179 H179 . . 120.0
C178 C179 H179 . . 120.0
C179 C180 C175 . . 120.0
C179 C180 H180 . . 120.0
C175 C180 H180 . . 120.0
C145 P7 C139 . . 100.4(13)
C145 P7 C133 . . 104.7(12)
C139 P7 C133 . . 104.2(13)
C145 P7 Cu7 . . 121.6(12)
C139 P7 Cu7 . . 113.5(11)
C133 P7 Cu7 . . 110.6(10)
C175 P8 C160 . . 104.0(12)
C175 P8 C169 . . 106.7(13)
C160 P8 C169 . . 100.2(12)
C175 P8 Cu8 . . 114.6(12)
C160 P8 Cu8 . . 118.3(14)
C169 P8 Cu8 . . 111.6(9)
C50A C49A C54A . . 120.0
C50A C49A P3A . . 122.0(12)
C54A C49A P3A . . 118.0(12)
C51A C50A C49A . . 120.0
C51A C50A H50A . . 120.0
C49A C50A H50A . . 120.0
C50A C51A C52A . . 120.0
C50A C51A H51A . . 120.0
C52A C51A H51A . . 120.0
C53A C52A C51A . . 120.0
C53A C52A H52A . . 120.0
C51A C52A H52A . . 120.0
C52A C53A C54A . . 120.0
C52A C53A H53A . . 120.0
C54A C53A H53A . . 120.0
C53A C54A C49A . . 120.0
C53A C54A H54A . . 120.0
C49A C54A H54A . . 120.0
C56A C55A C60A . . 120.0
C56A C55A P3A . . 124.3(13)
C60A C55A P3A . . 115.7(13)
C57A C56A C55A . . 120.0
C57A C56A H56A . . 120.0
C55A C56A H56A . . 120.0
C58A C57A C56A . . 120.0
C58A C57A H57A . . 120.0
C56A C57A H57A . . 120.0
C59A C58A C57A . . 120.0
C59A C58A H58A . . 120.0
C57A C58A H58A . . 120.0
C58A C59A C60A . . 120.0
C58A C59A H59A . . 120.0
C60A C59A H59A . . 120.0
C59A C60A C55A . . 120.0
C59A C60A H60A . . 120.0
C55A C60A H60A . . 120.0
C70A C61A C62A . . 107.(2)
C70A C61A P3A . . 117.8(19)
C62A C61A P3A . . 106.0(18)
C70A C61A H61A . . 108.6
C62A C61A H61A . . 108.6
P3A C61A H61A . . 108.6
C63A C62A C61A . . 112.(2)
C63A C62A H62C . . 109.3
C61A C62A H62C . . 109.3
C63A C62A H62D . . 109.3
C61A C62A H62D . . 109.3
H62C C62A H62D . . 108.0
O3A C63A C64A . . 125.(2)
O3A C63A C62A . . 118.(2)
C64A C63A C62A . . 116.3(19)
C65A C64A C69A . . 120.0
C65A C64A C63A . . 116.6(14)
C69A C64A C63A . . 123.3(14)
C64A C65A C66A . . 120.0
C64A C65A H65A . . 120.0
C66A C65A H65A . . 120.0
C67A C66A C65A . . 120.0
C67A C66A H66A . . 120.0
C65A C66A H66A . . 120.0
F3A C67A C68A . . 120.1(17)
F3A C67A C66A . . 119.7(17)
C68A C67A C66A . . 120.0
C67A C68A C69A . . 120.0
C67A C68A H68A . . 120.0
C69A C68A H68A . . 120.0
C68A C69A C64A . . 120.0
C68A C69A H69A . . 120.0
C64A C69A H69A . . 120.0
C75A C70A C71A . . 117.(2)
C75A C70A C61A . . 120.(2)
C71A C70A C61A . . 123.(2)
C72A C71A C70A . . 123.(2)
C72A C71A H71A . . 118.7
C70A C71A H71A . . 118.7
C71A C72A C73A . . 119.(2)
C71A C72A C76A . . 125.(2)
C73A C72A C76A . . 116.(2)
C74A C73A C72A . . 119.(2)
C74A C73A H73A . . 120.6
C72A C73A H73A . . 120.6
C75A C74A C73A . . 118.(2)
C75A C74A H74A . . 120.8
C73A C74A H74A . . 120.8
C70A C75A C74A . . 122.(2)
C70A C75A H75A . . 119.0
C74A C75A H75A . . 119.0
C77A C76A C72A . . 113.(2)
C77A C76A P4A . . 107.3(18)
C72A C76A P4A . . 113.(2)
C77A C76A H76A . . 107.9
C72A C76A H76A . . 107.9
P4A C76A H76A . . 107.9
C76A C77A C78A . . 113.(2)
C76A C77A H77C . . 109.0
C78A C77A H77C . . 109.0
C76A C77A H77D . . 109.0
C78A C77A H77D . . 109.0
H77C C77A H77D . . 107.8
O4A C78A C79A . . 124.(2)
O4A C78A C77A . . 117.(2)
C79A C78A C77A . . 119.(2)
C80A C79A C84A . . 120.0
C80A C79A C78A . . 115.9(15)
C84A C79A C78A . . 124.1(15)
C79A C80A C81A . . 120.0
C79A C80A H80A . . 120.0
C81A C80A H80A . . 120.0
C82A C81A C80A . . 120.0
C82A C81A H81A . . 120.0
C80A C81A H81A . . 120.0
F4A C82A C81A . . 121.6(17)
F4A C82A C83A . . 118.4(17)
C81A C82A C83A . . 120.0
C84A C83A C82A . . 120.0
C84A C83A H83A . . 120.0
C82A C83A H83A . . 120.0
C83A C84A C79A . . 120.0
C83A C84A H84A . . 120.0
C79A C84A H84A . . 120.0
C86A C85A C90A . . 120.0
C86A C85A P4A . . 125.3(14)
C90A C85A P4A . . 114.7(14)
C87A C86A C85A . . 120.0
C87A C86A H86A . . 120.0
C85A C86A H86A . . 120.0
C86A C87A C88A . . 120.0
C86A C87A H87A . . 120.0
C88A C87A H87A . . 120.0
C87A C88A C89A . . 120.0
C87A C88A H88A . . 120.0
C89A C88A H88A . . 120.0
C90A C89A C88A . . 120.0
C90A C89A H89A . . 120.0
C88A C89A H89A . . 120.0
C89A C90A C85A . . 120.0
C89A C90A H90A . . 120.0
C85A C90A H90A . . 120.0
C92A C91A C96A . . 120.0
C92A C91A P4A . . 121.7(15)
C96A C91A P4A . . 118.3(15)
C93A C92A C91A . . 120.0
C93A C92A H92A . . 120.0
C91A C92A H92A . . 120.0
C92A C93A C94A . . 120.0
C92A C93A H93A . . 120.0
C94A C93A H93A . . 120.0
C95A C94A C93A . . 120.0
C95A C94A H94A . . 120.0
C93A C94A H94A . . 120.0
C96A C95A C94A . . 120.0
C96A C95A H95A . . 120.0
C94A C95A H95A . . 120.0
C95A C96A C91A . . 120.0
C95A C96A H96A . . 120.0
C91A C96A H96A . . 120.0
C49A P3A C61A . . 100.1(14)
C49A P3A C55A . . 104.0(10)
C61A P3A C55A . . 105.5(12)
C49A P3A Cu3 . . 118.0(13)
C61A P3A Cu3 . . 118.3(15)
C55A P3A Cu3 . . 109.3(10)
C85A P4A C91A . . 106.9(15)
C85A P4A C76A . . 104.3(14)
C91A P4A C76A . . 102.4(15)
C85A P4A Cu4 . . 114.8(12)
C91A P4A Cu4 . . 111.6(13)
C76A P4A Cu4 . . 115.6(16)
C86B C85B C90B . . 120.0
C86B C85B P5A . . 118.3(11)
C90B C85B P5A . . 121.7(11)
C85B C86B C87B . . 120.0
C85B C86B H86B . . 120.0
C87B C86B H86B . . 120.0
C88B C87B C86B . . 120.0
C88B C87B H87B . . 120.0
C86B C87B H87B . . 120.0
C87B C88B C89B . . 120.0
C87B C88B H88B . . 120.0
C89B C88B H88B . . 120.0
C90B C89B C88B . . 120.0
C90B C89B H89B . . 120.0
C88B C89B H89B . . 120.0
C89B C90B C85B . . 120.0
C89B C90B H90B . . 120.0
C85B C90B H90B . . 120.0
C92B C91B C96B . . 120.0
C92B C91B P5A . . 118.3(12)
C96B C91B P5A . . 121.7(12)
C93B C92B C91B . . 120.0
C93B C92B H92B . . 120.0
C91B C92B H92B . . 120.0
C92B C93B C94B . . 120.0
C92B C93B H93B . . 120.0
C94B C93B H93B . . 120.0
C95B C94B C93B . . 120.0
C95B C94B H94B . . 120.0
C93B C94B H94B . . 120.0
C94B C95B C96B . . 120.0
C94B C95B H95B . . 120.0
C96B C95B H95B . . 120.0
C95B C96B C91B . . 120.0
C95B C96B H96B . . 120.0
C91B C96B H96B . . 120.0
C6B C97A C98A . . 109.(2)
C6B C97A P5A . . 115.0(17)
C98A C97A P5A . . 106.5(17)
C6B C97A H97A . . 108.8
C98A C97A H97A . . 108.8
P5A C97A H97A . . 108.8
C99A C98A C97A . . 112.(2)
C99A C98A H98C . . 109.2
C97A C98A H98C . . 109.2
C99A C98A H98D . . 109.2
C97A C98A H98D . . 109.2
H98C C98A H98D . . 107.9
O5A C99A C10C . . 121.(2)
O5A C99A C98A . . 123.(3)
C10C C99A C98A . . 115.(2)
C1B C10C C5B . . 120.0
C1B C10C C99A . . 124.5(16)
C5B C10C C99A . . 115.5(16)
C10C C1B C2B . . 120.0
C10C C1B H1B . . 120.0
C2B C1B H1B . . 120.0
C1B C2B C3B . . 120.0
C1B C2B H2B . . 120.0
C3B C2B H2B . . 120.0
F5A C3B C2B . . 115.(2)
F5A C3B C4B . . 125.(2)
C2B C3B C4B . . 120.0
C3B C4B C5B . . 120.0
C3B C4B H4B . . 120.0
C5B C4B H4B . . 120.0
C4B C5B C10C . . 120.0
C4B C5B H5B . . 120.0
C10C C5B H5B . . 120.0
C7B C6B C11B . . 118.(2)
C7B C6B C97A . . 125.(2)
C11B C6B C97A . . 117.(2)
C6B C7B C8B . . 124.(2)
C6B C7B H7B . . 118.2
C8B C7B H7B . . 118.2
C9B C8B C7B . . 115.(2)
C9B C8B C12B . . 122.(2)
C7B C8B C12B . . 123.(2)
C10B C9B C8B . . 122.(2)
C10B C9B H9B . . 119.0
C8B C9B H9B . . 119.0
C9B C10B C11B . . 122.(2)
C9B C10B H10B . . 119.0
C11B C10B H10B . . 119.0
C6B C11B C10B . . 119.(2)
C6B C11B H11B . . 120.3
C10B C11B H11B . . 120.3
C8B C12B C13B . . 112.(2)
C8B C12B P6A . . 116.(2)
C13B C12B P6A . . 108.4(17)
C8B C12B H12B . . 106.6
C13B C12B H12B . . 106.6
P6A C12B H12B . . 106.6
C14B C13B C12B . . 114.(2)
C14B C13B H13R . . 108.9
C12B C13B H13R . . 108.9
C14B C13B H13S . . 108.9
C12B C13B H13S . . 108.9
H13R C13B H13S . . 107.7
O6A C14B C13B . . 122.(2)
O6A C14B C15B . . 120.(2)
C13B C14B C15B . . 118.(2)
C16B C15B C20B . . 120.0
C16B C15B C14B . . 117.3(15)
C20B C15B C14B . . 122.7(15)
C17B C16B C15B . . 120.0
C17B C16B H16B . . 120.0
C15B C16B H16B . . 120.0
C16B C17B C18B . . 120.0
C16B C17B H17B . . 120.0
C18B C17B H17B . . 120.0
F6A C18B C19B . . 117.6(16)
F6A C18B C17B . . 122.3(16)
C19B C18B C17B . . 120.0
C20B C19B C18B . . 120.0
C20B C19B H19B . . 120.0
C18B C19B H19B . . 120.0
C19B C20B C15B . . 120.0
C19B C20B H20B . . 120.0
C15B C20B H20B . . 120.0
C22B C21B C26B . . 120.0
C22B C21B P6A . . 123.2(13)
C26B C21B P6A . . 116.6(13)
C23B C22B C21B . . 120.0
C23B C22B H22B . . 120.0
C21B C22B H22B . . 120.0
C24B C23B C22B . . 120.0
C24B C23B H23B . . 120.0
C22B C23B H23B . . 120.0
C23B C24B C25B . . 120.0
C23B C24B H24B . . 120.0
C25B C24B H24B . . 120.0
C26B C25B C24B . . 120.0
C26B C25B H25B . . 120.0
C24B C25B H25B . . 120.0
C25B C26B C21B . . 120.0
C25B C26B H26B . . 120.0
C21B C26B H26B . . 120.0
C28B C27B C32B . . 120.0
C28B C27B P6A . . 125.9(13)
C32B C27B P6A . . 113.6(12)
C29B C28B C27B . . 120.0
C29B C28B H28B . . 120.0
C27B C28B H28B . . 120.0
C28B C29B C30B . . 120.0
C28B C29B H29F . . 120.0
C30B C29B H29F . . 120.0
C31B C30B C29B . . 120.0
C31B C30B H30B . . 120.0
C29B C30B H30B . . 120.0
C30B C31B C32B . . 120.0
C30B C31B H31B . . 120.0
C32B C31B H31B . . 120.0
C31B C32B C27B . . 120.0
C31B C32B H32B . . 120.0
C27B C32B H32B . . 120.0
C85B P5A C97A . . 103.5(13)
C85B P5A C91B . . 102.6(9)
C97A P5A C91B . . 102.7(11)
C85B P5A Cu5 . . 116.7(10)
C97A P5A Cu5 . . 115.9(12)
C91B P5A Cu5 . . 113.6(8)
C27B P6A C12B . . 102.7(14)
C27B P6A C21B . . 108.4(14)
C12B P6A C21B . . 102.7(13)
C27B P6A Cu6 . . 113.8(11)
C12B P6A Cu6 . . 116.8(15)
C21B P6A Cu6 . . 111.5(11)
C34B C33B C38B . . 120.0
C34B C33B P7A . . 121.8(14)
C38B C33B P7A . . 118.2(14)
C35B C34B C33B . . 120.0
C35B C34B H34B . . 120.0
C33B C34B H34B . . 120.0
C34B C35B C36B . . 120.0
C34B C35B H35B . . 120.0
C36B C35B H35B . . 120.0
C35B C36B C37B . . 120.0
C35B C36B H36B . . 120.0
C37B C36B H36B . . 120.0
C36B C37B C38B . . 120.0
C36B C37B H37B . . 120.0
C38B C37B H37B . . 120.0
C37B C38B C33B . . 120.0
C37B C38B H38B . . 120.0
C33B C38B H38B . . 120.0
C40B C39B C44B . . 120.0
C40B C39B P7A . . 121.3(14)
C44B C39B P7A . . 118.7(14)
C39B C40B C41B . . 120.0
C39B C40B H40B . . 120.0
C41B C40B H40B . . 120.0
C42B C41B C40B . . 120.0
C42B C41B H41B . . 120.0
C40B C41B H41B . . 120.0
C41B C42B C43B . . 120.0
C41B C42B H42B . . 120.0
C43B C42B H42B . . 120.0
C44B C43B C42B . . 120.0
C44B C43B H43B . . 120.0
C42B C43B H43B . . 120.0
C43B C44B C39B . . 120.0
C43B C44B H44B . . 120.0
C39B C44B H44B . . 120.0
C54B C45B C46B . . 112.(2)
C54B C45B P7A . . 114.5(17)
C46B C45B P7A . . 108.9(19)
C54B C45B H45B . . 107.1
C46B C45B H45B . . 107.1
P7A C45B H45B . . 107.1
C47B C46B C45B . . 114.(2)
C47B C46B H46B . . 108.7
C45B C46B H46B . . 108.7
C47B C46B H46C . . 108.7
C45B C46B H46C . . 108.7
H46B C46B H46C . . 107.6
O7A C47B C48B . . 124.(3)
O7A C47B C46B . . 115.(3)
C48B C47B C46B . . 121.(2)
C49B C48B C53B . . 120.0
C49B C48B C47B . . 122.(2)
C53B C48B C47B . . 118.(2)
C48B C49B C50B . . 120.0
C48B C49B H49B . . 120.0
C50B C49B H49B . . 120.0
C51B C50B C49B . . 120.0
C51B C50B H50B . . 120.0
C49B C50B H50B . . 120.0
F7A C51B C50B . . 119.(2)
F7A C51B C52B . . 121.(2)
C50B C51B C52B . . 120.0
C51B C52B C53B . . 120.0
C51B C52B H52B . . 120.0
C53B C52B H52B . . 120.0
C52B C53B C48B . . 120.0
C52B C53B H53B . . 120.0
C48B C53B H53B . . 120.0
C55B C54B C59B . . 120.0
C55B C54B C45B . . 121.1(16)
C59B C54B C45B . . 118.9(16)
C54B C55B C56B . . 120.0
C54B C55B H55B . . 120.0
C56B C55B H55B . . 120.0
C55B C56B C57B . . 120.0
C55B C56B C60B . . 118.4(16)
C57B C56B C60B . . 121.5(16)
C56B C57B C58B . . 120.0
C56B C57B H57B . . 120.0
C58B C57B H57B . . 120.0
C59B C58B C57B . . 120.0
C59B C58B H58B . . 120.0
C57B C58B H58B . . 120.0
C58B C59B C54B . . 120.0
C58B C59B H59B . . 120.0
C54B C59B H59B . . 120.0
C61B C60B C56B . . 111.(2)
C61B C60B P8A . . 109.8(19)
C56B C60B P8A . . 110.0(19)
C61B C60B H60B . . 108.6
C56B C60B H60B . . 108.6
P8A C60B H60B . . 108.6
C62B C61B C60B . . 116.(2)
C62B C61B H61O . . 108.2
C60B C61B H61O . . 108.2
C62B C61B H61P . . 108.2
C60B C61B H61P . . 108.2
H61O C61B H61P . . 107.3
O8A C62B C63B . . 119.(2)
O8A C62B C61B . . 122.(2)
C63B C62B C61B . . 119.(2)
C64B C63B C68B . . 120.0
C64B C63B C62B . . 122.2(16)
C68B C63B C62B . . 117.8(16)
C63B C64B C65B . . 120.0
C63B C64B H64B . . 120.0
C65B C64B H64B . . 120.0
C66B C65B C64B . . 120.0
C66B C65B H65B . . 120.0
C64B C65B H65B . . 120.0
F8A C66B C67B . . 119.5(18)
F8A C66B C65B . . 120.4(18)
C67B C66B C65B . . 120.0
C66B C67B C68B . . 120.0
C66B C67B H67B . . 120.0
C68B C67B H67B . . 120.0
C67B C68B C63B . . 120.0
C67B C68B H68B . . 120.0
C63B C68B H68B . . 120.0
C70B C69B C74B . . 120.0
C70B C69B P8A . . 118.6(13)
C74B C69B P8A . . 121.1(13)
C71B C70B C69B . . 120.0
C71B C70B H70B . . 120.0
C69B C70B H70B . . 120.0
C70B C71B C72B . . 120.0
C70B C71B H71B . . 120.0
C72B C71B H71B . . 120.0
C73B C72B C71B . . 120.0
C73B C72B H72B . . 120.0
C71B C72B H72B . . 120.0
C72B C73B C74B . . 120.0
C72B C73B H73B . . 120.0
C74B C73B H73B . . 120.0
C73B C74B C69B . . 120.0
C73B C74B H74B . . 120.0
C69B C74B H74B . . 120.0
C76B C75B C80B . . 120.0
C76B C75B P8A . . 123.8(15)
C80B C75B P8A . . 116.1(15)
C77B C76B C75B . . 120.0
C77B C76B H76B . . 120.0
C75B C76B H76B . . 120.0
C76B C77B C78B . . 120.0
C76B C77B H77B . . 120.0
C78B C77B H77B . . 120.0
C77B C78B C79B . . 120.0
C77B C78B H78B . . 120.0
C79B C78B H78B . . 120.0
C80B C79B C78B . . 120.0
C80B C79B H79B . . 120.0
C78B C79B H79B . . 120.0
C79B C80B C75B . . 120.0
C79B C80B H80B . . 120.0
C75B C80B H80B . . 120.0
C33B P7A C45B . . 102.4(13)
C33B P7A C39B . . 106.0(13)
C45B P7A C39B . . 93.2(12)
C33B P7A Cu7 . . 119.5(12)
C45B P7A Cu7 . . 113.6(14)
C39B P7A Cu7 . . 118.1(10)
C75B P8A C60B . . 105.4(14)
C75B P8A C69B . . 101.0(15)
C60B P8A C69B . . 103.8(15)
C75B P8A Cu8 . . 117.7(14)
C60B P8A Cu8 . . 116.7(17)
C69B P8A Cu8 . . 110.3(11)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
Cu1 P1 . 2.186(12)
Cu1 P1A . 2.199(16)
Cu1 Cl1 . 2.366(3)
Cu1 Cl1 3_565 2.385(3)
Cu1 Cl2 2_665 2.471(4)
Cu1 Cu2 . 3.046(2)
Cu2 P2 . 2.197(12)
Cu2 P2A . 2.207(15)
Cu2 Cl2 . 2.345(4)
Cu2 Cl2 2_665 2.386(4)
Cu2 Cl1 3_565 2.448(3)
Cu3 P3A . 2.180(14)
Cu3 P3 . 2.209(13)
Cu3 Cl7 . 2.385(4)
Cu3 Cl8 . 2.397(3)
Cu3 Cl3 . 2.448(3)
Cu4 P4 . 2.190(13)
Cu4 P4A . 2.194(16)
Cu4 Cl4 . 2.372(3)
Cu4 Cl3 . 2.395(3)
Cu4 Cl8 . 2.406(3)
Cu5 P5A . 2.193(12)
Cu5 P5 . 2.219(12)
Cu5 Cl3 . 2.359(3)
Cu5 Cl4 . 2.411(3)
Cu5 Cl5 . 2.461(3)
Cu6 P6A . 2.189(15)
Cu6 P6 . 2.211(12)
Cu6 Cl6 . 2.361(3)
Cu6 Cl4 . 2.383(3)
Cu6 Cl5 . 2.440(4)
Cu7 P7A . 2.211(13)
Cu7 P7 . 2.219(12)
Cu7 Cl5 . 2.368(3)
Cu7 Cl7 . 2.436(4)
Cu7 Cl6 . 2.458(3)
Cu8 P8A . 2.192(15)
Cu8 P8 . 2.195(13)
Cu8 Cl6 . 2.376(3)
Cu8 Cl8 . 2.388(3)
Cu8 Cl7 . 2.408(3)
Cl1 Cu1 2_665 2.385(3)
Cl1 Cu2 2_665 2.448(3)
Cl2 Cu2 3_565 2.386(4)
Cl2 Cu1 3_565 2.471(4)
C181 Cl9 . 1.73(2)
C181 Cl10 . 1.74(2)
C181 H18M . 0.99
C181 H18N . 0.99
C182 Cl12 . 1.72(2)
C182 Cl11 . 1.73(3)
C182 H18C . 0.99
C182 H18D . 0.99
C1 C2 . 1.39
C1 C6 . 1.39
C1 P1 . 1.820(13)
C2 C3 . 1.39
C2 H2 . 0.95
C3 C4 . 1.39
C3 H3 . 0.95
C4 C5 . 1.39
C4 H4 . 0.95
C5 C6 . 1.39
C5 H5 . 0.95
C6 H6 . 0.95
C7 C8 . 1.39
C7 C12 . 1.39
C7 P1 . 1.828(13)
C8 C9 . 1.39
C8 H8 . 0.95
C9 C10 . 1.39
C9 H9 . 0.95
C10 C11 . 1.39
C10 H10 . 0.95
C11 C12 . 1.39
C11 H11 . 0.95
C12 H12 . 0.95
C13 C22 . 1.513(18)
C13 C14 . 1.55(2)
C13 P1 . 1.861(17)
C13 H13 . 1.0
C14 C15 . 1.52(2)
C14 H14A . 0.99
C14 H14B . 0.99
C15 O1 . 1.20(2)
C15 C16 . 1.496(17)
C16 C17 . 1.39
C16 C21 . 1.39
C17 C18 . 1.39
C17 H17 . 0.95
C18 C19 . 1.39
C18 H18 . 0.95
C19 F1 . 1.310(13)
C19 C20 . 1.39
C20 C21 . 1.39
C20 H20 . 0.95
C21 H21 . 0.95
C22 C23 . 1.39
C22 C27 . 1.39
C23 C24 . 1.39
C23 H23 . 0.95
C24 C25 . 1.39
C24 C28 . 1.58(2)
C25 C26 . 1.39
C25 H25 . 0.95
C26 C27 . 1.39
C26 H26 . 0.95
C27 H27 . 0.95
C28 C29 . 1.56(3)
C28 P2 . 1.83(2)
C28 H28 . 1.0
C29 C30 . 1.51(3)
C29 H29A . 0.99
C29 H29B . 0.99
C30 O2 . 1.21(2)
C30 C31 . 1.47(2)
C31 C32 . 1.39
C31 C36 . 1.39
C32 C33 . 1.39
C32 H32 . 0.95
C33 C34 . 1.39
C33 H33 . 0.95
C34 F2 . 1.319(16)
C34 C35 . 1.39
C35 C36 . 1.39
C35 H35 . 0.95
C36 H36 . 0.95
C37 C38 . 1.39
C37 C42 . 1.39
C37 P2 . 1.822(13)
C38 C39 . 1.39
C38 H38 . 0.95
C39 C40 . 1.39
C39 H39 . 0.95
C40 C41 . 1.39
C40 H40 . 0.95
C41 C42 . 1.39
C41 H41 . 0.95
C42 H42 . 0.95
C43 C44 . 1.39
C43 C48 . 1.39
C43 P2 . 1.844(14)
C44 C45 . 1.39
C44 H44 . 0.95
C45 C46 . 1.39
C45 H45 . 0.95
C46 C47 . 1.39
C46 H46 . 0.95
C47 C48 . 1.39
C47 H47 . 0.95
C48 H48 . 0.95
C1A C2A . 1.39
C1A C6A . 1.39
C1A P1A . 1.834(16)
C2A C3A . 1.39
C2A H2A . 0.95
C3A C4A . 1.39
C3A H3A . 0.95
C4A C5A . 1.39
C4A H4A . 0.95
C5A C6A . 1.39
C5A H5A . 0.95
C6A H6A . 0.95
C7A C8A . 1.39
C7A C12A . 1.39
C7A P1A . 1.826(16)
C8A C9A . 1.39
C8A H8A . 0.95
C9A C10A . 1.39
C9A H9A . 0.95
C10A C11A . 1.39
C10A H10A . 0.95
C11A C12A . 1.39
C11A H11A . 0.95
C12A H12A . 0.95
C13A C22A . 1.51(2)
C13A C14A . 1.54(2)
C13A P1A . 1.88(2)
C13A H13A . 1.0
C14A C15A . 1.54(2)
C14A H14C . 0.99
C14A H14D . 0.99
C15A O1A . 1.19(2)
C15A C16A . 1.490(19)
C16A C17A . 1.39
C16A C21A . 1.39
C17A C18A . 1.39
C17A H17A . 0.95
C18A C19A . 1.39
C18A H18A . 0.95
C19A F1A . 1.290(17)
C19A C20A . 1.39
C20A C21A . 1.39
C20A H20A . 0.95
C21A H21A . 0.95
C22A C23A . 1.39
C22A C27A . 1.39
C23A C24A . 1.39
C23A H23A . 0.95
C24A C25A . 1.39
C24A C28A . 1.56(2)
C25A C26A . 1.39
C25A H25A . 0.95
C26A C27A . 1.39
C26A H26A . 0.95
C27A H27A . 0.95
C28A C29A . 1.58(3)
C28A P2A . 1.84(2)
C28A H28A . 1.0
C29A C30A . 1.51(3)
C29A H29C . 0.99
C29A H29D . 0.99
C30A O2A . 1.22(2)
C30A C31A . 1.47(3)
C31A C32A . 1.39
C31A C36A . 1.39
C32A C33A . 1.39
C32A H32A . 0.95
C33A C34A . 1.39
C33A H33A . 0.95
C34A F2A . 1.328(18)
C34A C35A . 1.39
C35A C36A . 1.39
C35A H35A . 0.95
C36A H36A . 0.95
C37A C38A . 1.39
C37A C42A . 1.39
C37A P2A . 1.823(17)
C38A C39A . 1.39
C38A H38A . 0.95
C39A C40A . 1.39
C39A H39A . 0.95
C40A C41A . 1.39
C40A H40A . 0.95
C41A C42A . 1.39
C41A H41A . 0.95
C42A H42A . 0.95
C43A C44A . 1.39
C43A C48A . 1.39
C43A P2A . 1.859(17)
C44A C45A . 1.39
C44A H44A . 0.95
C45A C46A . 1.39
C45A H45A . 0.95
C46A C47A . 1.39
C46A H46A . 0.95
C47A C48A . 1.39
C47A H47A . 0.95
C48A H48A . 0.95
C49 C50 . 1.39
C49 C54 . 1.39
C49 P3 . 1.837(14)
C50 C51 . 1.39
C50 H50 . 0.95
C51 C52 . 1.39
C51 H51 . 0.95
C52 C53 . 1.39
C52 H52 . 0.95
C53 C54 . 1.39
C53 H53 . 0.95
C54 H54 . 0.95
C55 C56 . 1.39
C55 C60 . 1.39
C55 P3 . 1.875(14)
C56 C57 . 1.39
C56 H56 . 0.95
C57 C58 . 1.39
C57 H57 . 0.95
C58 C59 . 1.39
C58 H58 . 0.95
C59 C60 . 1.39
C59 H59 . 0.95
C60 H60 . 0.95
C61 C70 . 1.51(2)
C61 C62 . 1.59(2)
C61 P3 . 1.840(19)
C61 H61 . 1.0
C62 C63 . 1.52(2)
C62 H62A . 0.99
C62 H62B . 0.99
C63 O3 . 1.20(2)
C63 C64 . 1.48(2)
C64 C65 . 1.39
C64 C69 . 1.39
C65 C66 . 1.39
C65 H65 . 0.95
C66 C67 . 1.39
C66 H66 . 0.95
C67 F3 . 1.305(18)
C67 C68 . 1.39
C68 C69 . 1.39
C68 H68 . 0.95
C69 H69 . 0.95
C70 C75 . 1.36(2)
C70 C71 . 1.42(2)
C71 C72 . 1.35(2)
C71 H71 . 0.95
C72 C73 . 1.39(2)
C72 C76 . 1.53(2)
C73 C74 . 1.39(3)
C73 H73 . 0.95
C74 C75 . 1.38(3)
C74 H74 . 0.95
C75 H75 . 0.95
C76 C77 . 1.51(2)
C76 P4 . 1.877(18)
C76 H76 . 1.0
C77 C78 . 1.54(2)
C77 H77E . 0.99
C77 H77F . 0.99
C78 O4 . 1.23(2)
C78 C79 . 1.45(2)
C79 C80 . 1.39
C79 C84 . 1.39
C80 C81 . 1.39
C80 H80 . 0.95
C81 C82 . 1.39
C81 H81 . 0.95
C82 F4 . 1.308(17)
C82 C83 . 1.39
C83 C84 . 1.39
C83 H83 . 0.95
C84 H84 . 0.95
C185 C186 . 1.39
C185 C190 . 1.39
C185 P4 . 1.835(13)
C186 C187 . 1.39
C186 H186 . 0.95
C187 C188 . 1.39
C187 H187 . 0.95
C188 C189 . 1.39
C188 H188 . 0.95
C189 C190 . 1.39
C189 H189 . 0.95
C190 H190 . 0.95
C191 C192 . 1.39
C191 C196 . 1.39
C191 P4 . 1.845(13)
C192 C193 . 1.39
C192 H192 . 0.95
C193 C194 . 1.39
C193 H193 . 0.95
C194 C195 . 1.39
C194 H194 . 0.95
C195 C196 . 1.39
C195 H195 . 0.95
C196 H196 . 0.95
C85 C86 . 1.39
C85 C90 . 1.39
C85 P5 . 1.806(13)
C86 C87 . 1.39
C86 H86 . 0.95
C87 C88 . 1.39
C87 H87 . 0.95
C88 C89 . 1.39
C88 H88 . 0.95
C89 C90 . 1.39
C89 H89 . 0.95
C90 H90 . 0.95
C91 C92 . 1.39
C91 C96 . 1.39
C91 P5 . 1.857(14)
C92 C93 . 1.39
C92 H92 . 0.95
C93 C94 . 1.39
C93 H93 . 0.95
C94 C95 . 1.39
C94 H94 . 0.95
C95 C96 . 1.39
C95 H95 . 0.95
C96 H96 . 0.95
C97 C106 . 1.52(2)
C97 C98 . 1.57(2)
C97 P5 . 1.857(19)
C97 H97 . 1.0
C98 C99 . 1.52(2)
C98 H98A . 0.99
C98 H98B . 0.99
C99 O5 . 1.18(2)
C99 C100 . 1.50(2)
C100 C101 . 1.39
C100 C105 . 1.39
C101 C102 . 1.39
C101 H101 . 0.95
C102 C103 . 1.39
C102 H102 . 0.95
C103 F5 . 1.332(16)
C103 C104 . 1.39
C104 C105 . 1.39
C104 H104 . 0.95
C105 H105 . 0.95
C106 C107 . 1.37(2)
C106 C111 . 1.39(2)
C107 C108 . 1.42(2)
C107 H107 . 0.95
C108 C109 . 1.39(2)
C108 C112 . 1.49(2)
C109 C110 . 1.30(2)
C109 H109 . 0.95
C110 C111 . 1.41(3)
C110 H110 . 0.95
C111 H111 . 0.95
C112 C113 . 1.59(2)
C112 P6 . 1.861(18)
C112 H112 . 1.0
C113 C114 . 1.48(2)
C113 H13P . 0.99
C113 H13Q . 0.99
C114 O6 . 1.24(2)
C114 C115 . 1.48(2)
C115 C116 . 1.39
C115 C120 . 1.39
C116 C117 . 1.39
C116 H116 . 0.95
C117 C118 . 1.39
C117 H117 . 0.95
C118 F6 . 1.329(16)
C118 C119 . 1.39
C119 C120 . 1.39
C119 H119 . 0.95
C120 H120 . 0.95
C121 C122 . 1.39
C121 C126 . 1.39
C121 P6 . 1.854(13)
C122 C123 . 1.39
C122 H122 . 0.95
C123 C124 . 1.39
C123 H123 . 0.95
C124 C125 . 1.39
C124 H124 . 0.95
C125 C126 . 1.39
C125 H125 . 0.95
C126 H126 . 0.95
C127 C132 . 1.35(2)
C127 C128 . 1.41(2)
C127 P6 . 1.842(18)
C128 C129 . 1.39(2)
C128 H128 . 0.95
C129 C130 . 1.38(2)
C129 H129 . 0.95
C130 C131 . 1.41(2)
C130 H130 . 0.95
C131 C132 . 1.41(2)
C131 H131 . 0.95
C132 H132 . 0.95
C133 C134 . 1.39(2)
C133 C138 . 1.40(2)
C133 P7 . 1.843(19)
C134 C135 . 1.41(2)
C134 H134 . 0.95
C135 C136 . 1.38(2)
C135 H135 . 0.95
C136 C137 . 1.40(2)
C136 H136 . 0.95
C137 C138 . 1.39(2)
C137 H137 . 0.95
C138 H138 . 0.95
C139 C140 . 1.40(2)
C139 C144 . 1.40(2)
C139 P7 . 1.841(19)
C140 C141 . 1.39(2)
C140 H140 . 0.95
C141 C142 . 1.39(2)
C141 H141 . 0.95
C142 C143 . 1.38(2)
C142 H142 . 0.95
C143 C144 . 1.40(2)
C143 H143 . 0.95
C144 H144 . 0.95
C145 C154 . 1.52(2)
C145 C146 . 1.58(3)
C145 P7 . 1.84(2)
C145 H145 . 1.0
C146 C147 . 1.54(3)
C146 H14O . 0.99
C146 H14P . 0.99
C147 O7 . 1.27(3)
C147 C148 . 1.41(3)
C148 C149 . 1.39
C148 C153 . 1.39
C149 C150 . 1.39
C149 H149 . 0.95
C150 C151 . 1.39
C150 H150 . 0.95
C151 F7 . 1.305(18)
C151 C152 . 1.39
C152 C153 . 1.39
C152 H152 . 0.95
C153 H153 . 0.95
C154 C155 . 1.39
C154 C159 . 1.39
C155 C156 . 1.39
C155 H155 . 0.95
C156 C157 . 1.39
C156 C160 . 1.545(18)
C157 C158 . 1.39
C157 H157 . 0.95
C158 C159 . 1.39
C158 H158 . 0.95
C159 H159 . 0.95
C160 C161 . 1.53(2)
C160 P8 . 1.834(18)
C160 H160 . 1.0
C161 C162 . 1.52(2)
C161 H61X . 0.99
C161 H61Y . 0.99
C162 O8 . 1.21(2)
C162 C163 . 1.484(18)
C163 C164 . 1.39
C163 C168 . 1.39
C164 C165 . 1.39
C164 H164 . 0.95
C165 C166 . 1.39
C165 H165 . 0.95
C166 F8 . 1.309(15)
C166 C167 . 1.39
C167 C168 . 1.39
C167 H167 . 0.95
C168 H168 . 0.95
C169 C170 . 1.39
C169 C174 . 1.39
C169 P8 . 1.838(13)
C170 C171 . 1.39
C170 H170 . 0.95
C171 C172 . 1.39
C171 H171 . 0.95
C172 C173 . 1.39
C172 H172 . 0.95
C173 C174 . 1.39
C173 H173 . 0.95
C174 H174 . 0.95
C175 C176 . 1.39
C175 C180 . 1.39
C175 P8 . 1.824(13)
C176 C177 . 1.39
C176 H176 . 0.95
C177 C178 . 1.39
C177 H177 . 0.95
C178 C179 . 1.39
C178 H178 . 0.95
C179 C180 . 1.39
C179 H179 . 0.95
C180 H180 . 0.95
C49A C50A . 1.39
C49A C54A . 1.39
C49A P3A . 1.820(15)
C50A C51A . 1.39
C50A H50A . 0.95
C51A C52A . 1.39
C51A H51A . 0.95
C52A C53A . 1.39
C52A H52A . 0.95
C53A C54A . 1.39
C53A H53A . 0.95
C54A H54A . 0.95
C55A C56A . 1.39
C55A C60A . 1.39
C55A P3A . 1.853(16)
C56A C57A . 1.39
C56A H56A . 0.95
C57A C58A . 1.39
C57A H57A . 0.95
C58A C59A . 1.39
C58A H58A . 0.95
C59A C60A . 1.39
C59A H59A . 0.95
C60A H60A . 0.95
C61A C70A . 1.50(3)
C61A C62A . 1.59(2)
C61A P3A . 1.83(2)
C61A H61A . 1.0
C62A C63A . 1.53(3)
C62A H62C . 0.99
C62A H62D . 0.99
C63A O3A . 1.21(3)
C63A C64A . 1.49(2)
C64A C65A . 1.39
C64A C69A . 1.39
C65A C66A . 1.39
C65A H65A . 0.95
C66A C67A . 1.39
C66A H66A . 0.95
C67A F3A . 1.326(19)
C67A C68A . 1.39
C68A C69A . 1.39
C68A H68A . 0.95
C69A H69A . 0.95
C70A C75A . 1.36(2)
C70A C71A . 1.43(2)
C71A C72A . 1.34(2)
C71A H71A . 0.95
C72A C73A . 1.41(2)
C72A C76A . 1.52(2)
C73A C74A . 1.39(3)
C73A H73A . 0.95
C74A C75A . 1.38(3)
C74A H74A . 0.95
C75A H75A . 0.95
C76A C77A . 1.51(2)
C76A P4A . 1.87(2)
C76A H76A . 1.0
C77A C78A . 1.53(2)
C77A H77C . 0.99
C77A H77D . 0.99
C78A O4A . 1.24(2)
C78A C79A . 1.44(2)
C79A C80A . 1.39
C79A C84A . 1.39
C80A C81A . 1.39
C80A H80A . 0.95
C81A C82A . 1.39
C81A H81A . 0.95
C82A F4A . 1.301(19)
C82A C83A . 1.39
C83A C84A . 1.39
C83A H83A . 0.95
C84A H84A . 0.95
C85A C86A . 1.39
C85A C90A . 1.39
C85A P4A . 1.830(16)
C86A C87A . 1.39
C86A H86A . 0.95
C87A C88A . 1.39
C87A H87A . 0.95
C88A C89A . 1.39
C88A H88A . 0.95
C89A C90A . 1.39
C89A H89A . 0.95
C90A H90A . 0.95
C91A C92A . 1.39
C91A C96A . 1.39
C91A P4A . 1.849(15)
C92A C93A . 1.39
C92A H92A . 0.95
C93A C94A . 1.39
C93A H93A . 0.95
C94A C95A . 1.39
C94A H94A . 0.95
C95A C96A . 1.39
C95A H95A . 0.95
C96A H96A . 0.95
C85B C86B . 1.39
C85B C90B . 1.39
C85B P5A . 1.802(14)
C86B C87B . 1.39
C86B H86B . 0.95
C87B C88B . 1.39
C87B H87B . 0.95
C88B C89B . 1.39
C88B H88B . 0.95
C89B C90B . 1.39
C89B H89B . 0.95
C90B H90B . 0.95
C91B C92B . 1.39
C91B C96B . 1.39
C91B P5A . 1.850(15)
C92B C93B . 1.39
C92B H92B . 0.95
C93B C94B . 1.39
C93B H93B . 0.95
C94B C95B . 1.39
C94B H94B . 0.95
C95B C96B . 1.39
C95B H95B . 0.95
C96B H96B . 0.95
C97A C6B . 1.52(3)
C97A C98A . 1.57(3)
C97A P5A . 1.85(2)
C97A H97A . 1.0
C98A C99A . 1.51(3)
C98A H98C . 0.99
C98A H98D . 0.99
C99A O5A . 1.19(3)
C99A C10C . 1.50(2)
C10C C1B . 1.39
C10C C5B . 1.39
C1B C2B . 1.39
C1B H1B . 0.95
C2B C3B . 1.39
C2B H2B . 0.95
C3B F5A . 1.323(18)
C3B C4B . 1.39
C4B C5B . 1.39
C4B H4B . 0.95
C5B H5B . 0.95
C6B C7B . 1.36(2)
C6B C11B . 1.38(2)
C7B C8B . 1.42(3)
C7B H7B . 0.95
C8B C9B . 1.41(2)
C8B C12B . 1.49(2)
C9B C10B . 1.30(3)
C9B H9B . 0.95
C10B C11B . 1.40(3)
C10B H10B . 0.95
C11B H11B . 0.95
C12B C13B . 1.58(2)
C12B P6A . 1.85(2)
C12B H12B . 1.0
C13B C14B . 1.48(2)
C13B H13R . 0.99
C13B H13S . 0.99
C14B O6A . 1.24(2)
C14B C15B . 1.48(2)
C15B C16B . 1.39
C15B C20B . 1.39
C16B C17B . 1.39
C16B H16B . 0.95
C17B C18B . 1.39
C17B H17B . 0.95
C18B F6A . 1.335(16)
C18B C19B . 1.39
C19B C20B . 1.39
C19B H19B . 0.95
C20B H20B . 0.95
C21B C22B . 1.39
C21B C26B . 1.39
C21B P6A . 1.850(16)
C22B C23B . 1.39
C22B H22B . 0.95
C23B C24B . 1.39
C23B H23B . 0.95
C24B C25B . 1.39
C24B H24B . 0.95
C25B C26B . 1.39
C25B H25B . 0.95
C26B H26B . 0.95
C27B C28B . 1.39
C27B C32B . 1.39
C27B P6A . 1.824(17)
C28B C29B . 1.39
C28B H28B . 0.95
C29B C30B . 1.39
C29B H29F . 0.95
C30B C31B . 1.39
C30B H30B . 0.95
C31B C32B . 1.39
C31B H31B . 0.95
C32B H32B . 0.95
C33B C34B . 1.39
C33B C38B . 1.39
C33B P7A . 1.817(16)
C34B C35B . 1.39
C34B H34B . 0.95
C35B C36B . 1.39
C35B H35B . 0.95
C36B C37B . 1.39
C36B H36B . 0.95
C37B C38B . 1.39
C37B H37B . 0.95
C38B H38B . 0.95
C39B C40B . 1.39
C39B C44B . 1.39
C39B P7A . 1.854(16)
C40B C41B . 1.39
C40B H40B . 0.95
C41B C42B . 1.39
C41B H41B . 0.95
C42B C43B . 1.39
C42B H42B . 0.95
C43B C44B . 1.39
C43B H43B . 0.95
C44B H44B . 0.95
C45B C54B . 1.51(2)
C45B C46B . 1.57(3)
C45B P7A . 1.85(2)
C45B H45B . 1.0
C46B C47B . 1.53(3)
C46B H46B . 0.99
C46B H46C . 0.99
C47B O7A . 1.28(3)
C47B C48B . 1.42(3)
C48B C49B . 1.39
C48B C53B . 1.39
C49B C50B . 1.39
C49B H49B . 0.95
C50B C51B . 1.39
C50B H50B . 0.95
C51B F7A . 1.319(19)
C51B C52B . 1.39
C52B C53B . 1.39
C52B H52B . 0.95
C53B H53B . 0.95
C54B C55B . 1.39
C54B C59B . 1.39
C55B C56B . 1.39
C55B H55B . 0.95
C56B C57B . 1.39
C56B C60B . 1.56(2)
C57B C58B . 1.39
C57B H57B . 0.95
C58B C59B . 1.39
C58B H58B . 0.95
C59B H59B . 0.95
C60B C61B . 1.53(2)
C60B P8A . 1.83(2)
C60B H60B . 1.0
C61B C62B . 1.52(2)
C61B H61O . 0.99
C61B H61P . 0.99
C62B O8A . 1.22(2)
C62B C63B . 1.49(2)
C63B C64B . 1.39
C63B C68B . 1.39
C64B C65B . 1.39
C64B H64B . 0.95
C65B C66B . 1.39
C65B H65B . 0.95
C66B F8A . 1.319(17)
C66B C67B . 1.39
C67B C68B . 1.39
C67B H67B . 0.95
C68B H68B . 0.95
C69B C70B . 1.39
C69B C74B . 1.39
C69B P8A . 1.842(15)
C70B C71B . 1.39
C70B H70B . 0.95
C71B C72B . 1.39
C71B H71B . 0.95
C72B C73B . 1.39
C72B H72B . 0.95
C73B C74B . 1.39
C73B H73B . 0.95
C74B H74B . 0.95
C75B C76B . 1.39
C75B C80B . 1.39
C75B P8A . 1.822(15)
C76B C77B . 1.39
C76B H76B . 0.95
C77B C78B . 1.39
C77B H77B . 0.95
C78B C79B . 1.39
C78B H78B . 0.95
C79B C80B . 1.39
C79B H79B . 0.95
C80B H80B . 0.95
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 0.000 0.000 0.297 1259 278 ' '
2 0.000 0.000 0.646 24 9 ' '
3 0.000 0.000 0.916 88 33 ' '
4 0.667 0.333 0.631 1262 278 ' '
5 0.667 0.333 0.249 89 33 ' '
6 0.667 0.333 0.980 24 8 ' '
7 0.333 0.667 0.964 1262 277 ' '
8 0.333 0.667 0.582 87 33 ' '
9 0.333 0.667 0.313 24 8 ' '
