# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2022

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

data_AC251
_database_code_depnum_ccdc_archive 'CCDC 2114361'
loop_
_audit_author_name
_audit_author_address
'Laure Vendier'
;Laboratoire de Chimie de Coordination, CNRS Toulouse
France
;
_audit_update_record             
;
2021-10-07 deposited with the CCDC.	2021-12-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C32 H12 B F24, C20 H48 Cl2 P4 W'
_chemical_formula_sum            'C52 H60 B Cl2 F24 P4 W'
_chemical_formula_weight         1530.43

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'
B B 0.0013 0.0007 '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'
W W -0.8490 6.8722 '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'

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.84720(10)
_cell_length_b                   14.44610(10)
_cell_length_c                   19.37100(10)
_cell_angle_alpha                108.898(4)
_cell_angle_beta                 94.296(5)
_cell_angle_gamma                94.608(5)
_cell_volume                     3370.84(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    110(2)
_cell_measurement_reflns_used    9988
_cell_measurement_theta_min      2.54
_cell_measurement_theta_max      29.3
_cell_measurement_wavelength     0.71073

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.03
_exptl_crystal_density_diffrn    1.508
_exptl_crystal_F_000             1622

_exptl_absorpt_coefficient_mu    1.991
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
        [c.f. r.h. blessing, acta cryst. (1995), a51, 33-38]
;
_exptl_absorpt_correction_T_min  0.6566
_exptl_absorpt_correction_T_max  0.7465

_diffrn_ambient_temperature      110(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_measurement_device_type  'Bruker Kappa APEX II'
_diffrn_measurement_method       ω-φ
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            66473
_diffrn_reflns_av_unetI/netI     0.0357
_diffrn_reflns_av_R_equivalents  0.0560
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.117
_diffrn_reflns_theta_max         24.713
_diffrn_reflns_theta_full        24.713
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.990
_reflns_number_total             11372
_reflns_number_gt                9236
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0654P)²+12.3648P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11372
_refine_ls_number_parameters     769
_refine_ls_number_restraints     9
_refine_ls_R_factor_all          0.0522
_refine_ls_R_factor_gt           0.0406
_refine_ls_wR_factor_ref         0.1213
_refine_ls_wR_factor_gt          0.1117
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_restrained_S_all      1.063
_refine_ls_shift/su_max          0.039
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.3341(4) 0.5520(3) 0.7469(3) 0.0160(10) Uani 1 1 d . . . . .
C2 C 0.4634(4) 0.3080(4) 0.8157(3) 0.0209(11) Uani 1 1 d . . . . .
C3 C 0.4884(4) 0.4749(4) 0.8085(3) 0.0176(10) Uani 1 1 d . . . . .
C5 C 0.5032(3) 0.6675(4) 0.8103(3) 0.0171(10) Uani 1 1 d . . . . .
C9 C 0.2946(4) 0.5871(3) 0.6912(3) 0.0168(10) Uani 1 1 d . . . . .
H9 H 0.341600 0.603005 0.660061 0.020 Uiso 1 1 calc R U . . .
C11 C 0.5215(4) 0.5125(3) 0.6896(3) 0.0163(10) Uani 1 1 d . . . . .
C12 C 0.5352(4) 0.7335(4) 0.7745(3) 0.0191(10) Uani 1 1 d . . . . .
H12 H 0.536451 0.709222 0.722742 0.023 Uiso 1 1 calc R U . . .
C13 C 0.1893(4) 0.5990(4) 0.6806(3) 0.0181(10) Uani 1 1 d . . . . .
C14 C 0.5649(4) 0.8721(4) 0.8875(3) 0.0239(11) Uani 1 1 d . . . . .
H14 H 0.587441 0.939635 0.913363 0.029 Uiso 1 1 calc R U . . .
C15 C 0.2079(5) 0.9586(4) 0.6265(3) 0.0315(13) Uani 1 1 d . . . . .
H15A H 0.210019 1.028396 0.657629 0.038 Uiso 1 1 calc R U . . .
H15B H 0.149416 0.921357 0.640092 0.038 Uiso 1 1 calc R U . . .
C16 C 0.5711(4) 0.4940(4) 0.8643(3) 0.0232(11) Uani 1 1 d . . . . .
H16 H 0.609741 0.557509 0.881617 0.028 Uiso 1 1 calc R U . . .
C17 C 0.1546(4) 0.5429(4) 0.7808(3) 0.0192(10) Uani 1 1 d . . . . .
C18 C 0.5002(4) 0.7087(4) 0.8862(3) 0.0204(11) Uani 1 1 d . . . . .
H18 H 0.476713 0.667657 0.912863 0.025 Uiso 1 1 calc R U . . .
C19 C 0.6854(4) 0.5044(4) 0.6320(3) 0.0267(12) Uani 1 1 d . . . . .
C20 C 0.4773(5) 0.3310(5) 0.4933(3) 0.0350(14) Uani 1 1 d . . . . .
C21 C 1.1509(5) 1.0253(4) 0.8571(3) 0.0304(13) Uani 1 1 d . . . . .
H21A H 1.223235 1.046726 0.881927 0.036 Uiso 1 1 calc R U . . .
H21B H 1.155371 0.999781 0.803555 0.036 Uiso 1 1 calc R U . . .
C22 C 1.2770(5) 0.8382(5) 0.8385(3) 0.0380(15) Uani 1 1 d . . . . .
H22A H 1.236377 0.804658 0.790752 0.057 Uiso 1 1 calc R U . . .
H22B H 1.329406 0.796530 0.847529 0.057 Uiso 1 1 calc R U . . .
H22C H 1.312608 0.900843 0.838667 0.057 Uiso 1 1 calc R U . . .
C23 C 0.5254(4) 0.8482(4) 1.0054(3) 0.0312(13) Uani 1 1 d . . . . .
C24 C -0.1049(6) 0.7484(4) 0.4864(4) 0.0493(18) Uani 1 1 d . . . . .
H24A H -0.072076 0.766879 0.537601 0.059 Uiso 1 1 calc R U . . .
H24B H -0.176106 0.770044 0.488434 0.059 Uiso 1 1 calc R U . . .
C27 C 0.9472(5) 0.8814(6) 0.7580(4) 0.0534(19) Uani 1 1 d . . . . .
H27A H 0.895882 0.917377 0.788145 0.080 Uiso 1 1 calc R U . . .
H27B H 0.910203 0.828050 0.715987 0.080 Uiso 1 1 calc R U . . .
H27C H 0.990211 0.926550 0.740449 0.080 Uiso 1 1 calc R U . . .
C28 C 0.6876(5) 0.4508(5) 0.9566(4) 0.0488(19) Uani 1 1 d . . . . .
C29 C -0.1164(7) 0.6371(5) 0.4534(5) 0.059(2) Uani 1 1 d . . . . .
H29A H -0.152897 0.616900 0.403673 0.089 Uiso 1 1 calc R U . . .
H29B H -0.156973 0.608450 0.483806 0.089 Uiso 1 1 calc R U . . .
H29C H -0.046647 0.613943 0.451256 0.089 Uiso 1 1 calc R U . . .
C34A C -0.1241(10) 0.7624(9) 0.3448(6) 0.0384(16) Uani 0.59 1 d . . P A 1
H34A H -0.130962 0.689631 0.329238 0.046 Uiso 0.59 1 calc R U P A 1
H34B H -0.194708 0.783333 0.353970 0.046 Uiso 0.59 1 calc R U P A 1
C35A C -0.0885(9) 0.7932(8) 0.2835(6) 0.0384(16) Uani 0.59 1 d . . P A 1
H35A H -0.103975 0.860745 0.290522 0.058 Uiso 0.59 1 calc R U P A 1
H35B H -0.125420 0.748981 0.236892 0.058 Uiso 0.59 1 calc R U P A 1
H35C H -0.012692 0.789998 0.282531 0.058 Uiso 0.59 1 calc R U P A 1
C34B C -0.0299(13) 0.7563(11) 0.3489(8) 0.0384(16) Uani 0.41 1 d . . P A 2
H34C H 0.026450 0.787341 0.328831 0.046 Uiso 0.41 1 calc R U P A 2
H34D H -0.018305 0.686614 0.340040 0.046 Uiso 0.41 1 calc R U P A 2
C35B C -0.1366(16) 0.7626(13) 0.3125(10) 0.0384(16) Uani 0.41 1 d . . P A 2
H35D H -0.191229 0.727010 0.329974 0.058 Uiso 0.41 1 calc R U P A 2
H35E H -0.138168 0.733016 0.259169 0.058 Uiso 0.41 1 calc R U P A 2
H35F H -0.149425 0.831751 0.324907 0.058 Uiso 0.41 1 calc R U P A 2
C38 C 0.1167(4) 0.5770(4) 0.7259(3) 0.0204(11) Uani 1 1 d . . . . .
H38 H 0.044530 0.585397 0.718840 0.024 Uiso 1 1 calc R U . . .
C39 C 0.4011(4) 0.2087(4) 0.7890(3) 0.0294(13) Uani 1 1 d . . . . .
C40 C 0.5312(4) 0.8096(4) 0.9239(3) 0.0224(11) Uani 1 1 d . . . . .
C41 C 0.9761(4) 1.2491(4) 0.9826(3) 0.0284(12) Uani 1 1 d . . . . .
H41A H 0.907978 1.218690 0.953479 0.034 Uiso 1 1 calc R U . . .
H41B H 0.962673 1.275138 1.034720 0.034 Uiso 1 1 calc R U . . .
C42 C 0.5651(4) 0.8333(4) 0.8118(3) 0.0223(11) Uani 1 1 d . . . . .
C43 C 0.5992(4) 0.4238(4) 0.8954(3) 0.0303(13) Uani 1 1 d . . . . .
C44 C 0.0784(4) 0.5164(4) 0.8285(3) 0.0271(12) Uani 1 1 d . . . . .
C45 C 0.4358(4) 0.3798(4) 0.7855(3) 0.0182(10) Uani 1 1 d . . . . .
H45 H 0.378841 0.363164 0.747907 0.022 Uiso 1 1 calc R U . . .
C46 C 0.2609(4) 0.5306(4) 0.7913(3) 0.0193(10) Uani 1 1 d . . . . .
H46 H 0.284117 0.506952 0.829548 0.023 Uiso 1 1 calc R U . . .
C47 C 0.5458(4) 0.3290(4) 0.8704(3) 0.0256(12) Uani 1 1 d . . . . .
H47 H 0.565656 0.280283 0.890522 0.031 Uiso 1 1 calc R U . . .
C48 C 0.6292(4) 0.5407(4) 0.6918(3) 0.0206(11) Uani 1 1 d . . . . .
H48 H 0.664952 0.586397 0.735839 0.025 Uiso 1 1 calc R U . . .
C111 C 1.1922(4) 1.2154(4) 1.0188(3) 0.0298(13) Uani 1 1 d . . . . .
H11A H 1.243550 1.166383 1.010993 0.036 Uiso 1 1 calc R U . . .
H11B H 1.215278 1.263879 0.995289 0.036 Uiso 1 1 calc R U . . .
C112 C 0.4732(4) 0.4432(4) 0.6230(3) 0.0192(10) Uani 1 1 d . . . . .
H112 H 0.400706 0.420837 0.619103 0.023 Uiso 1 1 calc R U . . .
C114 C 0.1504(4) 0.6400(4) 0.6228(3) 0.0227(11) Uani 1 1 d . . . . .
C115 C 0.5293(4) 0.4067(4) 0.5628(3) 0.0238(11) Uani 1 1 d . . . . .
C116 C 0.6366(4) 0.4372(4) 0.5668(3) 0.0283(12) Uani 1 1 d . . . . .
H116 H 0.674950 0.412299 0.525884 0.034 Uiso 1 1 calc R U . . .
C117 C 1.0160(5) 1.3363(4) 0.9588(4) 0.0371(14) Uani 1 1 d . . . . .
H11C H 1.082232 1.368766 0.988302 0.056 Uiso 1 1 calc R U . . .
H11D H 0.963712 1.383387 0.966060 0.056 Uiso 1 1 calc R U . . .
H11E H 1.027510 1.312093 0.906799 0.056 Uiso 1 1 calc R U . . .
C118 C 0.7994(5) 0.5390(5) 0.6378(3) 0.0377(15) Uani 1 1 d . . . . .
C119 C 0.5990(4) 0.8986(4) 0.7693(3) 0.0306(13) Uani 1 1 d . . . . .
C121 C 1.0163(5) 0.8392(5) 0.8032(3) 0.0347(14) Uani 1 1 d . . . . .
H12A H 1.066986 0.802874 0.771581 0.042 Uiso 1 1 calc R U . . .
H12B H 0.971958 0.790618 0.817473 0.042 Uiso 1 1 calc R U . . .
C122 C 1.1945(4) 1.2688(4) 1.1013(3) 0.0361(14) Uani 1 1 d . . . . .
H12C H 1.143902 1.317547 1.109857 0.054 Uiso 1 1 calc R U . . .
H12D H 1.265140 1.302003 1.121116 0.054 Uiso 1 1 calc R U . . .
H12E H 1.175876 1.220953 1.125713 0.054 Uiso 1 1 calc R U . . .
C123 C 1.0872(5) 1.1139(4) 0.8750(3) 0.0306(13) Uani 1 1 d . . . . .
H12F H 1.019280 1.096043 0.843662 0.037 Uiso 1 1 calc R U . . .
H12G H 1.126180 1.169187 0.864734 0.037 Uiso 1 1 calc R U . . .
C124 C 0.3105(5) 0.9210(5) 0.6461(4) 0.0488(18) Uani 1 1 d . . . . .
H12H H 0.312996 0.853774 0.613037 0.073 Uiso 1 1 calc R U . . .
H12I H 0.313713 0.921423 0.696880 0.073 Uiso 1 1 calc R U . . .
H12J H 0.370306 0.963916 0.640859 0.073 Uiso 1 1 calc R U . . .
C126 C 1.2034(5) 0.8576(5) 0.8987(3) 0.0364(14) Uani 1 1 d . . . . .
H12K H 1.245129 0.894927 0.946068 0.044 Uiso 1 1 calc R U . . .
H12L H 1.175226 0.793495 0.901952 0.044 Uiso 1 1 calc R U . . .
F1 F 0.5677(3) 0.7896(3) 1.03981(17) 0.0386(8) Uani 1 1 d . . . . .
F2 F 0.4262(3) 0.8534(3) 1.02283(19) 0.0485(10) Uani 1 1 d . . . . .
F3 F 0.3129(3) 0.2069(3) 0.8229(2) 0.0457(9) Uani 1 1 d . . . . .
F4 F 0.3691(3) 0.1786(3) 0.7165(2) 0.0491(10) Uani 1 1 d . . . . .
F5 F 0.5301(4) 0.8933(4) 0.7141(3) 0.0792(17) Uani 1 1 d . . . . .
F6 F -0.0009(3) 0.5718(4) 0.8389(2) 0.0618(12) Uani 1 1 d . . . . .
F7 F 0.5773(3) 0.9382(2) 1.03768(18) 0.0411(9) Uani 1 1 d . . . . .
F8 F 0.6876(3) 0.8777(4) 0.7408(3) 0.0712(15) Uani 1 1 d . . . . .
F9 F 0.4548(3) 0.1380(2) 0.8005(2) 0.0368(8) Uani 1 1 d . . . . .
F10 F 0.3756(3) 0.3214(5) 0.4879(3) 0.100(2) Uani 1 1 d . . . . .
F11 F 0.2129(4) 0.6341(5) 0.5725(2) 0.090(2) Uani 1 1 d . . . . .
F12 F 0.0369(5) 0.4255(3) 0.8021(3) 0.101(2) Uani 1 1 d . . . . .
F13 F 0.1214(3) 0.5307(5) 0.8960(2) 0.088(2) Uani 1 1 d . . . . .
F14 F 0.6186(5) 0.9940(3) 0.8106(3) 0.0798(16) Uani 1 1 d . . . . .
F15 F 0.7769(4) 0.4805(5) 0.9364(3) 0.0944(19) Uani 1 1 d . . . . .
F16 F 0.5022(4) 0.3501(4) 0.4333(2) 0.0788(16) Uani 1 1 d . . . . .
F17 F 0.1354(5) 0.7335(3) 0.6487(2) 0.0789(17) Uani 1 1 d . . . . .
F19A F 0.8542(8) 0.5048(10) 0.6893(7) 0.0624(12) Uani 0.39 1 d . . P B 1
F25A F 0.8435(10) 0.4984(13) 0.5764(8) 0.0624(12) Uani 0.39 1 d . . P B 1
F26A F 0.8312(8) 0.6257(10) 0.6745(8) 0.0624(12) Uani 0.39 1 d . . P B 1
F19B F 0.8461(5) 0.5758(7) 0.7071(5) 0.0624(12) Uani 0.61 1 d . . P B 2
F25B F 0.8566(6) 0.4777(8) 0.5975(5) 0.0624(12) Uani 0.61 1 d . . P B 2
F26B F 0.8125(5) 0.6258(6) 0.6210(5) 0.0624(12) Uani 0.61 1 d . . P B 2
F20 F 0.5102(5) 0.2436(3) 0.4828(3) 0.095(2) Uani 1 1 d . . . . .
F23 F 0.0599(4) 0.5957(4) 0.5872(3) 0.096(2) Uani 1 1 d . . . . .
P1 P 0.17638(12) 0.95113(14) 0.53167(9) 0.0376(4) Uani 1 1 d D . . . .
P2 P -0.02918(14) 0.81643(11) 0.43996(10) 0.0393(4) Uani 1 1 d . . . . .
P3 P 1.06368(10) 1.15228(10) 0.97293(8) 0.0223(3) Uani 1 1 d . . . . .
P4 P 1.09092(11) 0.92624(10) 0.88680(7) 0.0232(3) Uani 1 1 d . . . . .
W1 W 0.000000 1.000000 0.500000 0.01716(9) Uani 1 2 d S . P A .
W2 W 1.000000 1.000000 1.000000 0.01739(9) Uani 1 2 d S . P . .
Cl1 Cl -0.06225(11) 0.98662(10) 0.60684(7) 0.0304(3) Uani 1 1 d . . . . .
Cl2 Cl 1.15695(10) 1.00484(10) 1.07129(7) 0.0277(3) Uani 1 1 d . . . . .
B1 B 0.4614(4) 0.5514(4) 0.7641(3) 0.0163(11) Uani 1 1 d . . . . .
C30A C 0.1992(9) 0.8413(9) 0.4781(7) 0.0295(16) Uani 0.49 1 d D . P A 1
H30A H 0.208841 0.842379 0.428094 0.035 Uiso 0.49 1 calc R U P A 1
H30B H 0.263321 0.821048 0.498086 0.035 Uiso 0.49 1 calc R U P A 1
C33A C 0.1045(9) 0.7710(8) 0.4759(7) 0.0295(16) Uani 0.49 1 d D . P A 1
H33A H 0.098596 0.767362 0.525651 0.035 Uiso 0.49 1 calc R U P A 1
H33B H 0.113360 0.704407 0.442764 0.035 Uiso 0.49 1 calc R U P A 1
C33B C 0.0856(9) 0.7694(8) 0.4119(6) 0.0295(16) Uani 0.51 1 d . . P A 2
H33C H 0.074332 0.696710 0.390454 0.035 Uiso 0.51 1 calc R U P A 2
H33D H 0.112444 0.796541 0.375072 0.035 Uiso 0.51 1 calc R U P A 2
C30B C 0.1620(12) 0.8018(9) 0.4822(6) 0.0295(16) Uani 0.51 1 d . . P A 2
H30C H 0.231772 0.780659 0.470079 0.035 Uiso 0.51 1 calc R U P A 2
H30D H 0.136459 0.769482 0.516622 0.035 Uiso 0.51 1 calc R U P A 2
C51A C 0.3228(9) 1.0828(8) 0.5248(7) 0.0477(19) Uani 0.58 1 d D . P A 1
H51A H 0.264590 1.121159 0.520534 0.071 Uiso 0.58 1 calc R U P A 1
H51B H 0.381265 1.101536 0.500556 0.071 Uiso 0.58 1 calc R U P A 1
H51C H 0.346074 1.096031 0.576779 0.071 Uiso 0.58 1 calc R U P A 1
C50A C 0.2873(9) 0.9765(8) 0.4894(7) 0.0477(19) Uani 0.58 1 d D . P A 1
H50A H 0.343636 0.936564 0.496529 0.057 Uiso 0.58 1 calc R U P A 1
H50B H 0.268436 0.961147 0.436062 0.057 Uiso 0.58 1 calc R U P A 1
C50B C 0.2871(10) 1.0376(13) 0.5265(12) 0.0477(19) Uani 0.42 1 d D . P A 2
H50C H 0.266788 1.060106 0.484774 0.057 Uiso 0.42 1 calc R U P A 2
H50D H 0.291664 1.095794 0.571482 0.057 Uiso 0.42 1 calc R U P A 2
C51B C 0.4009(12) 1.0077(13) 0.5180(10) 0.0477(19) Uani 0.42 1 d . . P A 2
H51D H 0.432847 1.005804 0.564980 0.071 Uiso 0.42 1 calc R U P A 2
H51E H 0.443014 1.055953 0.502893 0.071 Uiso 0.42 1 calc R U P A 2
H51F H 0.398067 0.942442 0.480676 0.071 Uiso 0.42 1 calc R U P A 2
F12A F 0.7274(7) 0.3672(6) 0.9634(5) 0.0569(11) Uani 0.54 1 d . . P C 1
F13A F 0.6618(7) 0.5066(7) 1.0179(5) 0.0569(11) Uani 0.54 1 d . U P C 1
F12B F 0.6872(8) 0.3923(7) 0.9968(5) 0.0569(11) Uani 0.46 1 d . . P C 2
F13B F 0.6843(8) 0.5458(7) 1.0075(5) 0.0569(11) Uani 0.46 1 d . . P C 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C46 1.403(7) . ?
C1 C9 1.411(7) . ?
C1 B1 1.645(7) . ?
C2 C47 1.382(7) . ?
C2 C45 1.402(7) . ?
C2 C39 1.496(7) . ?
C3 C45 1.397(7) . ?
C3 C16 1.400(7) . ?
C3 B1 1.646(7) . ?
C5 C18 1.400(7) . ?
C5 C12 1.403(7) . ?
C5 B1 1.648(7) . ?
C9 C13 1.386(7) . ?
C11 C48 1.404(7) . ?
C11 C112 1.413(7) . ?
C11 B1 1.646(7) . ?
C12 C42 1.394(7) . ?
C13 C38 1.412(7) . ?
C13 C114 1.501(7) . ?
C14 C40 1.376(7) . ?
C14 C42 1.392(8) . ?
C15 C124 1.533(8) . ?
C15 P1 1.817(6) . ?
C16 C43 1.395(7) . ?
C17 C38 1.384(7) . ?
C17 C46 1.399(7) . ?
C17 C44 1.503(7) . ?
C18 C40 1.412(7) . ?
C19 C116 1.385(8) . ?
C19 C48 1.390(7) . ?
C19 C118 1.493(8) . ?
C20 F10 1.295(7) . ?
C20 F20 1.322(8) . ?
C20 F16 1.333(7) . ?
C20 C115 1.501(8) . ?
C21 C123 1.533(8) . ?
C21 P4 1.843(6) . ?
C22 C126 1.525(8) . ?
C23 F7 1.340(7) . ?
C23 F2 1.344(6) . ?
C23 F1 1.357(7) . ?
C23 C40 1.503(8) . ?
C24 C29 1.516(9) . ?
C24 P2 1.809(7) . ?
C27 C121 1.497(9) . ?
C28 F13A 1.285(11) . ?
C28 F12B 1.322(11) . ?
C28 F15 1.323(9) . ?
C28 F12A 1.390(10) . ?
C28 F13B 1.413(13) . ?
C28 C43 1.507(8) . ?
C34A C35A 1.486(17) . ?
C34A P2 2.017(11) . ?
C34B C35B 1.52(2) . ?
C34B P2 1.694(14) . ?
C39 F9 1.345(6) . ?
C39 F4 1.349(7) . ?
C39 F3 1.354(7) . ?
C41 C117 1.540(8) . ?
C41 P3 1.836(5) . ?
C42 C119 1.499(7) . ?
C43 C47 1.397(8) . ?
C44 F12 1.296(7) . ?
C44 F13 1.325(7) . ?
C44 F6 1.333(6) . ?
C111 C122 1.529(8) . ?
C111 P3 1.833(5) . ?
C112 C115 1.395(7) . ?
C114 F11 1.294(6) . ?
C114 F23 1.309(7) . ?
C114 F17 1.315(6) . ?
C115 C116 1.402(8) . ?
C118 F26A 1.241(14) . ?
C118 F25B 1.294(11) . ?
C118 F25A 1.335(17) . ?
C118 F19B 1.346(10) . ?
C118 F26B 1.395(10) . ?
C118 F19A 1.416(14) . ?
C119 F5 1.314(7) . ?
C119 F8 1.317(7) . ?
C119 F14 1.342(7) . ?
C121 P4 1.838(6) . ?
C123 P3 1.852(6) . ?
C126 P4 1.858(6) . ?
P1 C30A 1.654(12) . ?
P1 C50A 1.767(12) . ?
P1 C50B 1.846(9) . ?
P1 C30B 2.044(12) . ?
P1 W1 2.5177(14) . ?
P2 C33B 1.724(11) . ?
P2 C33A 2.041(12) . ?
P2 W1 2.5105(15) . ?
P3 W2 2.5111(13) . ?
P4 W2 2.5255(13) . ?
W1 Cl1 2.3329(13) . ?
W1 Cl1 2.3330(13) 2_576 ?
W2 Cl2 2.3400(13) . ?
W2 Cl2 2.3400(13) 2_777 ?
C30A C33A 1.509(9) . ?
C33B C30B 1.533(16) . ?
C51A C50A 1.481(9) . ?
C50B C51B 1.56(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C46 C1 C9 116.2(4) . . ?
C46 C1 B1 122.9(4) . . ?
C9 C1 B1 120.4(4) . . ?
C47 C2 C45 120.5(5) . . ?
C47 C2 C39 120.3(5) . . ?
C45 C2 C39 119.2(4) . . ?
C45 C3 C16 115.3(4) . . ?
C45 C3 B1 120.2(4) . . ?
C16 C3 B1 124.1(4) . . ?
C18 C5 C12 115.8(5) . . ?
C18 C5 B1 122.6(4) . . ?
C12 C5 B1 121.4(4) . . ?
C13 C9 C1 121.9(4) . . ?
C48 C11 C112 116.0(4) . . ?
C48 C11 B1 120.2(4) . . ?
C112 C11 B1 123.5(4) . . ?
C42 C12 C5 122.5(5) . . ?
C9 C13 C38 121.1(4) . . ?
C9 C13 C114 120.6(4) . . ?
C38 C13 C114 118.2(4) . . ?
C40 C14 C42 118.0(5) . . ?
C124 C15 P1 117.7(5) . . ?
C43 C16 C3 122.8(5) . . ?
C38 C17 C46 121.3(5) . . ?
C38 C17 C44 118.5(4) . . ?
C46 C17 C44 120.1(5) . . ?
C5 C18 C40 121.6(5) . . ?
C116 C19 C48 120.7(5) . . ?
C116 C19 C118 119.6(5) . . ?
C48 C19 C118 119.7(5) . . ?
F10 C20 F20 108.8(6) . . ?
F10 C20 F16 105.4(6) . . ?
F20 C20 F16 102.2(5) . . ?
F10 C20 C115 114.5(5) . . ?
F20 C20 C115 112.2(5) . . ?
F16 C20 C115 112.8(5) . . ?
C123 C21 P4 111.6(4) . . ?
F7 C23 F2 107.0(5) . . ?
F7 C23 F1 105.9(4) . . ?
F2 C23 F1 105.7(5) . . ?
F7 C23 C40 113.0(5) . . ?
F2 C23 C40 112.7(4) . . ?
F1 C23 C40 112.0(4) . . ?
C29 C24 P2 116.9(5) . . ?
F13A C28 F15 115.6(7) . . ?
F12B C28 F15 120.1(7) . . ?
F13A C28 F12A 111.8(7) . . ?
F15 C28 F12A 91.7(6) . . ?
F12B C28 F13B 104.4(8) . . ?
F15 C28 F13B 90.6(6) . . ?
F13A C28 C43 112.8(7) . . ?
F12B C28 C43 114.5(7) . . ?
F15 C28 C43 112.1(6) . . ?
F12A C28 C43 111.0(6) . . ?
F13B C28 C43 112.1(6) . . ?
C35A C34A P2 115.2(9) . . ?
C35B C34B P2 107.0(12) . . ?
C17 C38 C13 117.5(4) . . ?
F9 C39 F4 106.5(5) . . ?
F9 C39 F3 105.9(4) . . ?
F4 C39 F3 106.0(5) . . ?
F9 C39 C2 112.9(5) . . ?
F4 C39 C2 112.7(4) . . ?
F3 C39 C2 112.3(5) . . ?
C14 C40 C18 121.3(5) . . ?
C14 C40 C23 120.3(5) . . ?
C18 C40 C23 118.3(5) . . ?
C117 C41 P3 116.0(4) . . ?
C14 C42 C12 120.8(5) . . ?
C14 C42 C119 120.1(5) . . ?
C12 C42 C119 119.1(5) . . ?
C16 C43 C47 120.4(5) . . ?
C16 C43 C28 119.7(5) . . ?
C47 C43 C28 119.9(5) . . ?
F12 C44 F13 107.1(6) . . ?
F12 C44 F6 106.7(5) . . ?
F13 C44 F6 103.6(5) . . ?
F12 C44 C17 113.0(5) . . ?
F13 C44 C17 113.0(4) . . ?
F6 C44 C17 112.9(5) . . ?
C3 C45 C2 122.8(5) . . ?
C17 C46 C1 122.0(5) . . ?
C2 C47 C43 118.2(5) . . ?
C19 C48 C11 122.5(5) . . ?
C122 C111 P3 114.8(4) . . ?
C115 C112 C11 121.6(4) . . ?
F11 C114 F23 105.0(5) . . ?
F11 C114 F17 105.4(5) . . ?
F23 C114 F17 104.5(5) . . ?
F11 C114 C13 113.8(4) . . ?
F23 C114 C13 113.4(4) . . ?
F17 C114 C13 113.7(4) . . ?
C112 C115 C116 120.8(5) . . ?
C112 C115 C20 120.8(5) . . ?
C116 C115 C20 118.4(5) . . ?
C19 C116 C115 118.3(5) . . ?
F26A C118 F25A 117.4(9) . . ?
F25B C118 F19B 109.6(7) . . ?
F25B C118 F26B 107.5(7) . . ?
F19B C118 F26B 97.0(6) . . ?
F26A C118 F19A 91.2(9) . . ?
F25A C118 F19A 102.9(9) . . ?
F26A C118 C19 119.0(7) . . ?
F25B C118 C19 116.4(7) . . ?
F25A C118 C19 113.4(8) . . ?
F19B C118 C19 114.1(5) . . ?
F26B C118 C19 110.3(6) . . ?
F19A C118 C19 108.4(6) . . ?
F5 C119 F8 105.9(5) . . ?
F5 C119 F14 107.0(5) . . ?
F8 C119 F14 103.9(5) . . ?
F5 C119 C42 113.2(5) . . ?
F8 C119 C42 112.8(5) . . ?
F14 C119 C42 113.4(5) . . ?
C27 C121 P4 117.1(5) . . ?
C21 C123 P3 109.7(4) . . ?
C22 C126 P4 116.0(4) . . ?
C30A P1 C50A 76.3(6) . . ?
C30A P1 C15 108.2(5) . . ?
C50A P1 C15 113.4(5) . . ?
C15 P1 C50B 97.8(7) . . ?
C15 P1 C30B 99.7(4) . . ?
C50B P1 C30B 125.2(8) . . ?
C30A P1 W1 114.0(4) . . ?
C50A P1 W1 121.1(4) . . ?
C15 P1 W1 116.5(2) . . ?
C50B P1 W1 113.0(6) . . ?
C30B P1 W1 104.4(4) . . ?
C34B P2 C33B 63.8(6) . . ?
C34B P2 C24 113.6(6) . . ?
C33B P2 C24 114.7(5) . . ?
C24 P2 C34A 94.3(5) . . ?
C24 P2 C33A 89.5(4) . . ?
C34A P2 C33A 131.7(5) . . ?
C34B P2 W1 125.0(6) . . ?
C33B P2 W1 111.2(4) . . ?
C24 P2 W1 116.6(2) . . ?
C34A P2 W1 117.7(3) . . ?
C33A P2 W1 103.0(3) . . ?
C111 P3 C41 106.0(3) . . ?
C111 P3 C123 102.0(3) . . ?
C41 P3 C123 104.1(3) . . ?
C111 P3 W2 116.7(2) . . ?
C41 P3 W2 118.66(18) . . ?
C123 P3 W2 107.43(19) . . ?
C121 P4 C21 104.5(3) . . ?
C121 P4 C126 101.4(3) . . ?
C21 P4 C126 103.2(3) . . ?
C121 P4 W2 120.3(2) . . ?
C21 P4 W2 109.62(18) . . ?
C126 P4 W2 115.89(19) . . ?
Cl1 W1 Cl1 180.0 . 2_576 ?
Cl1 W1 P2 89.24(5) . 2_576 ?
Cl1 W1 P2 90.76(5) 2_576 2_576 ?
Cl1 W1 P2 90.76(5) . . ?
Cl1 W1 P2 89.24(5) 2_576 . ?
P2 W1 P2 180.0 2_576 . ?
Cl1 W1 P1 87.86(5) . 2_576 ?
Cl1 W1 P1 92.14(5) 2_576 2_576 ?
P2 W1 P1 78.63(6) 2_576 2_576 ?
P2 W1 P1 101.37(6) . 2_576 ?
Cl1 W1 P1 92.14(5) . . ?
Cl1 W1 P1 87.86(5) 2_576 . ?
P2 W1 P1 101.37(6) 2_576 . ?
P2 W1 P1 78.63(6) . . ?
P1 W1 P1 180.00(8) 2_576 . ?
Cl2 W2 Cl2 180.0 . 2_777 ?
Cl2 W2 P3 92.53(5) . . ?
Cl2 W2 P3 87.47(5) 2_777 . ?
Cl2 W2 P3 87.47(5) . 2_777 ?
Cl2 W2 P3 92.53(5) 2_777 2_777 ?
P3 W2 P3 180.00(6) . 2_777 ?
Cl2 W2 P4 88.50(5) . . ?
Cl2 W2 P4 91.50(5) 2_777 . ?
P3 W2 P4 79.22(4) . . ?
P3 W2 P4 100.78(4) 2_777 . ?
Cl2 W2 P4 91.50(5) . 2_777 ?
Cl2 W2 P4 88.50(5) 2_777 2_777 ?
P3 W2 P4 100.78(4) . 2_777 ?
P3 W2 P4 79.22(4) 2_777 2_777 ?
P4 W2 P4 180.00(5) . 2_777 ?
C1 B1 C11 113.4(4) . . ?
C1 B1 C5 103.7(4) . . ?
C11 B1 C5 110.4(4) . . ?
C1 B1 C3 112.1(4) . . ?
C11 B1 C3 103.7(4) . . ?
C5 B1 C3 114.0(4) . . ?
C33A C30A P1 106.5(8) . . ?
C30A C33A P2 110.7(8) . . ?
C30B C33B P2 104.5(8) . . ?
C33B C30B P1 111.2(7) . . ?
C51A C50A P1 106.5(9) . . ?
C51B C50B P1 122.3(12) . . ?

_refine_diff_density_max         1.657
_refine_diff_density_min         -1.041
_refine_diff_density_rms         0.147



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

data_Anais160920
_database_code_depnum_ccdc_archive 'CCDC 2114362'
loop_
_audit_author_name
_audit_author_address
'Laure Vendier'
;Laboratoire de Chimie de Coordination, CNRS Toulouse
France
;
_audit_update_record             
;
2021-10-07 deposited with the CCDC.	2021-12-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C79 H61 B Cl2 F10 N2 O P4 W'
_chemical_formula_weight         1633.73

_cell_measurement_reflns_used    32.49
_cell_measurement_theta_min      2.61
_cell_measurement_theta_max      20.02
_cell_measurement_temperature    103

_exptl_crystal_description       platelet
_exptl_crystal_colour            'light yellow'
_exptl_crystal_size_min          0.020
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_max          0.110

_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_absorpt_correction_T_min  0.5418
_exptl_absorpt_correction_T_max  0.7452
_diffrn_measurement_device_type  'Bruker Kappa Apex2'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_method       'φ & ω scans'

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'
B B 0.0013 0.0007 '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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -0.8490 6.8722 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   31.319(5)
_cell_length_b                   23.807(4)
_cell_length_c                   19.028(4)
_cell_angle_alpha                90
_cell_angle_beta                 102.001(5)
_cell_angle_gamma                90
_cell_volume                     13877(4)
_cell_formula_units_Z            8

_exptl_crystal_density_diffrn    1.564
_exptl_crystal_F_000             6560
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_absorpt_coefficient_mu    1.910
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      103(2)
_diffrn_source                   ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            113592
_diffrn_reflns_av_unetI/netI     0.1882
_diffrn_reflns_av_R_equivalents  0.3288
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.083
_diffrn_reflns_theta_max         24.712
_diffrn_reflns_theta_full        24.712
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             11810
_reflns_number_gt                6361
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0941P)²+124.3535P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11810
_refine_ls_number_parameters     886
_refine_ls_number_restraints     37
_refine_ls_R_factor_all          0.1769
_refine_ls_R_factor_gt           0.0769
_refine_ls_wR_factor_ref         0.2202
_refine_ls_wR_factor_gt          0.1701
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_restrained_S_all      1.043
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
W1 W 0.30394(2) 0.38010(2) 0.23479(3) 0.01992(18) Uani 1 1 d . . . . .
Cl1 Cl 0.38230(11) 0.35969(14) 0.27840(17) 0.0255(8) Uani 1 1 d . . . . .
P1 P 0.31706(12) 0.42606(13) 0.12394(17) 0.0189(8) Uani 1 1 d . . . . .
P2 P 0.29644(12) 0.29736(14) 0.15124(18) 0.0218(8) Uani 1 1 d . . . . .
P3 P 0.29218(11) 0.33458(13) 0.34743(17) 0.0185(8) Uani 1 1 d . . . . .
P4 P 0.32170(12) 0.46004(13) 0.31992(18) 0.0203(8) Uani 1 1 d . . . . .
F3 F 0.0467(3) 0.3234(4) 0.2379(4) 0.047(2) Uani 1 1 d . . . . .
F4 F 0.0632(3) 0.5829(4) 0.1033(5) 0.057(3) Uani 1 1 d . . . . .
F5 F 0.1123(3) 0.5182(3) 0.2041(5) 0.043(2) Uani 1 1 d . . . . .
F6 F 0.0623(3) 0.5649(4) -0.0373(5) 0.059(3) Uani 1 1 d . . . . .
F7 F 0.1517(3) 0.3959(3) 0.4293(4) 0.038(2) Uani 1 1 d . . . . .
F10 F 0.1642(3) 0.4196(3) 0.0229(4) 0.040(2) Uani 1 1 d . . . . .
F12 F 0.1135(3) 0.4835(3) -0.0772(4) 0.049(2) Uani 1 1 d . . . . .
F15 F 0.0756(3) 0.3387(3) 0.3800(4) 0.043(2) Uani 1 1 d . . . . .
F116 F 0.1981(3) 0.4332(3) 0.3360(4) 0.033(2) Uani 1 1 d . . . . .
F995 F 0.0912(3) 0.3647(4) 0.1437(4) 0.044(2) Uani 1 1 d . . . . .
N1 N 0.2489(4) 0.4001(4) 0.2040(6) 0.027(3) Uani 1 1 d . U . . .
N2 N 0.2130(4) 0.4221(5) 0.1711(6) 0.029(3) Uani 1 1 d . . . . .
C3 C 0.3775(5) 0.4231(6) 0.0337(8) 0.036(4) Uani 1 1 d . . . . .
H3 H 0.353628 0.414100 -0.004225 0.043 Uiso 1 1 calc R U . . .
C5 C 0.2392(5) 0.2060(5) 0.1480(7) 0.027(3) Uani 1 1 d . . . . .
H5 H 0.264531 0.185235 0.169313 0.033 Uiso 1 1 calc R U . . .
C6 C 0.3676(5) 0.2872(6) 0.4353(8) 0.032(4) Uani 1 1 d . . . . .
H6 H 0.376605 0.324767 0.447215 0.039 Uiso 1 1 calc R U . . .
C7 C 0.3806(5) 0.1891(7) 0.4481(8) 0.039(4) Uani 1 1 d . . . . .
H7 H 0.398501 0.158730 0.468938 0.047 Uiso 1 1 calc R U . . .
C8 C 0.2301(4) 0.2945(5) 0.4203(7) 0.022(3) Uani 1 1 d . . . . .
H8 H 0.250038 0.306285 0.462464 0.027 Uiso 1 1 calc R U . . .
C10 C 0.1607(4) 0.4080(6) 0.3092(8) 0.026(3) Uani 1 1 d . . . . .
C13 C 0.2109(4) 0.2869(5) 0.2917(7) 0.023(3) Uani 1 1 d . . . . .
H13 H 0.217624 0.293424 0.245960 0.027 Uiso 1 1 calc R U . . .
C14 C 0.1473(4) 0.3997(6) 0.2369(7) 0.032(4) Uani 1 1 d . . . . .
C15 C 0.1366(5) 0.3886(6) 0.3571(7) 0.030(3) Uani 1 1 d . . . . .
C19 C 0.3280(4) 0.2763(5) 0.3873(7) 0.022(3) Uani 1 1 d . . . . .
C21 C 0.2962(5) 0.4981(5) 0.1020(6) 0.024(3) Uani 1 1 d . . . . .
C24 C 0.2037(5) 0.5748(5) 0.3141(8) 0.031(4) Uani 1 1 d . . . . .
H24 H 0.178178 0.597045 0.311254 0.037 Uiso 1 1 calc R U . . .
C25 C 0.3156(5) 0.2213(5) 0.3715(7) 0.027(3) Uani 1 1 d . . . . .
H25 H 0.288614 0.213309 0.339796 0.033 Uiso 1 1 calc R U . . .
C26 C 0.0974(4) 0.3610(6) 0.3330(8) 0.030(4) Uani 1 1 d . . . . .
C27 C 0.1924(4) 0.2687(6) 0.4261(7) 0.029(3) Uani 1 1 d . . . . .
H27 H 0.185687 0.262780 0.471968 0.034 Uiso 1 1 calc R U . . .
C28 C 0.3352(4) 0.2393(5) 0.1614(7) 0.024(3) Uani 1 1 d . U . . .
C37 C 0.2647(5) 0.6065(5) 0.0864(7) 0.033(4) Uani 1 1 d . . . . .
H37 H 0.253587 0.643781 0.082230 0.039 Uiso 1 1 calc R U . . .
C41 C 0.3622(5) 0.2271(5) 0.2298(7) 0.029(3) Uani 1 1 d . . . . .
H41 H 0.360464 0.249203 0.270644 0.035 Uiso 1 1 calc R U . . .
C42 C 0.3687(5) 0.1624(6) 0.1114(8) 0.039(4) Uani 1 1 d . . . . .
H42 H 0.370918 0.140173 0.070865 0.047 Uiso 1 1 calc R U . . .
C43 C 0.1628(5) 0.2097(6) 0.1037(7) 0.034(4) Uani 1 1 d . . . . .
H43 H 0.135121 0.191702 0.092749 0.041 Uiso 1 1 calc R U . . .
C44 C 0.4471(5) 0.4528(7) 0.1400(9) 0.044(4) Uani 1 1 d . . . . .
H44 H 0.470576 0.465443 0.176508 0.052 Uiso 1 1 calc R U . . .
C45 C 0.2378(5) 0.5629(6) 0.0623(7) 0.031(4) Uani 1 1 d . . . . .
H45 H 0.208283 0.569595 0.039567 0.037 Uiso 1 1 calc R U . . .
C47 C 0.4541(5) 0.4430(7) 0.0705(9) 0.043(4) Uani 1 1 d . . . . .
H47 H 0.482574 0.446038 0.060746 0.052 Uiso 1 1 calc R U . . .
C48 C 0.3710(4) 0.4298(5) 0.1011(7) 0.022(3) Uani 1 1 d . . . . .
C55 C 0.4460(5) 0.5284(7) 0.3425(8) 0.037(4) Uani 1 1 d . . . . .
H55 H 0.475227 0.515908 0.357686 0.044 Uiso 1 1 calc R U . . .
C110 C 0.3010(4) 0.3880(5) 0.4196(6) 0.019(3) Uani 1 1 d . . . . .
H11A H 0.273005 0.407387 0.419636 0.023 Uiso 1 1 calc R U . . .
H11B H 0.310172 0.368930 0.466592 0.023 Uiso 1 1 calc R U . . .
C111 C 0.1669(5) 0.2657(6) 0.0895(7) 0.034(4) Uani 1 1 d . . . . .
H111 H 0.141596 0.287224 0.070451 0.041 Uiso 1 1 calc R U . . .
C120 C 0.2524(4) 0.5271(5) 0.2554(7) 0.024(3) Uani 1 1 d . . . . .
H120 H 0.261649 0.517265 0.212482 0.029 Uiso 1 1 calc R U . . .
C121 C 0.4206(5) 0.4294(6) 0.0192(9) 0.041(4) Uani 1 1 d . . . . .
H121 H 0.424908 0.423660 -0.028293 0.049 Uiso 1 1 calc R U . . .
C122 C 0.3349(4) 0.4310(5) 0.4114(6) 0.022(3) Uani 1 1 d . . . . .
H12A H 0.364078 0.413239 0.420329 0.027 Uiso 1 1 calc R U . . .
H12B H 0.335354 0.461470 0.446976 0.027 Uiso 1 1 calc R U . . .
C126 C 0.1075(5) 0.3738(6) 0.2147(7) 0.032(4) Uani 1 1 d . . . . .
C210 C 0.4374(5) 0.5831(6) 0.3195(8) 0.032(4) Uani 1 1 d . . . . .
H210 H 0.460706 0.608488 0.318894 0.039 Uiso 1 1 calc R U . . .
C213 C 0.3939(5) 0.6007(6) 0.2968(8) 0.039(4) Uani 1 1 d . . . . .
H213 H 0.387815 0.638131 0.280629 0.047 Uiso 1 1 calc R U . . .
C215 C 0.3674(5) 0.5082(5) 0.3210(7) 0.024(3) Uani 1 1 d . . . . .
C216 C 0.3954(5) 0.1501(6) 0.1764(8) 0.033(4) Uani 1 1 d . . . . .
H216 H 0.416328 0.120711 0.181107 0.040 Uiso 1 1 calc R U . . .
C217 C 0.0832(5) 0.3526(6) 0.2613(8) 0.032(4) Uani 1 1 d . . . . .
C219 C 0.2065(4) 0.2905(6) 0.1021(6) 0.022(3) Uani 1 1 d . . . . .
H219 H 0.208496 0.329045 0.090287 0.027 Uiso 1 1 calc R U . . .
C220 C 0.2537(4) 0.5080(5) 0.0710(7) 0.023(3) Uani 1 1 d . . . . .
H220 H 0.234696 0.477368 0.055224 0.028 Uiso 1 1 calc R U . . .
C222 C 0.3422(5) 0.1784(6) 0.4014(7) 0.032(4) Uani 1 1 d . . . . .
H222 H 0.333846 0.140685 0.389590 0.039 Uiso 1 1 calc R U . . .
C223 C 0.3907(5) 0.1828(5) 0.2355(8) 0.032(4) Uani 1 1 d . . . . .
H223 H 0.407871 0.173826 0.281418 0.038 Uiso 1 1 calc R U . . .
C224 C 0.2432(4) 0.2623(5) 0.1311(6) 0.021(3) Uani 1 1 d . . . . .
C310 C 0.0876(5) 0.5329(6) 0.0128(9) 0.043(4) Uani 1 1 d . . . . .
C312 C 0.2621(4) 0.5233(5) 0.3843(7) 0.023(3) Uani 1 1 d . . . . .
H312 H 0.278013 0.511160 0.429840 0.028 Uiso 1 1 calc R U . . .
C316 C 0.4076(5) 0.4447(6) 0.1558(7) 0.035(4) Uani 1 1 d . . . . .
H316 H 0.404106 0.448862 0.203963 0.042 Uiso 1 1 calc R U . . .
C317 C 0.1395(5) 0.4598(6) 0.0457(7) 0.034(4) Uani 1 1 d . . . . .
C319 C 0.2175(5) 0.5607(5) 0.2522(8) 0.029(3) Uani 1 1 d . . . . .
H319 H 0.202413 0.574825 0.207121 0.035 Uiso 1 1 calc R U . . .
C323 C 0.1399(5) 0.4657(6) 0.1179(7) 0.028(3) Uani 1 1 d . . . . .
C411 C 0.3382(5) 0.2066(5) 0.1025(7) 0.033(4) Uani 1 1 d . . . . .
H411 H 0.320064 0.213910 0.056808 0.040 Uiso 1 1 calc R U . . .
C412 C 0.1729(5) 0.2611(5) 0.2969(8) 0.030(3) Uani 1 1 d . . . . .
H412 H 0.152785 0.249945 0.254663 0.036 Uiso 1 1 calc R U . . .
C414 C 0.2269(5) 0.5568(5) 0.3810(7) 0.029(3) Uani 1 1 d . . . . .
H414 H 0.218009 0.567847 0.423775 0.035 Uiso 1 1 calc R U . . .
C418 C 0.3078(5) 0.5971(5) 0.1168(8) 0.034(4) Uani 1 1 d . . . . .
H418 H 0.326523 0.628047 0.132529 0.041 Uiso 1 1 calc R U . . .
C423 C 0.1999(6) 0.1804(6) 0.1343(8) 0.042(4) Uani 1 1 d . . . . .
H423 H 0.197758 0.141831 0.145889 0.050 Uiso 1 1 calc R U . . .
C424 C 0.4106(4) 0.4908(5) 0.3434(7) 0.024(3) Uani 1 1 d . . . . .
H424 H 0.416560 0.453310 0.359480 0.029 Uiso 1 1 calc R U . . .
C967 C 0.0879(5) 0.5429(6) 0.0845(9) 0.045(4) Uani 1 1 d . . . . .
C971 C 0.2755(4) 0.5061(5) 0.3222(7) 0.024(3) Uani 1 1 d . . . . .
C972 C 0.1133(5) 0.5083(6) 0.1352(8) 0.032(4) Uani 1 1 d . . . . .
C973 C 0.1132(5) 0.4930(6) -0.0068(8) 0.037(4) Uani 1 1 d . . . . .
C980 C 0.3935(5) 0.2426(7) 0.4651(8) 0.041(4) Uani 1 1 d . . . . .
H980 H 0.420379 0.249511 0.497580 0.049 Uiso 1 1 calc R U . . .
C981 C 0.1638(5) 0.2509(5) 0.3645(7) 0.028(3) Uani 1 1 d . . . . .
H981 H 0.137759 0.231725 0.368230 0.034 Uiso 1 1 calc R U . . .
C986 C 0.3594(5) 0.5637(6) 0.2979(7) 0.030(3) Uani 1 1 d . . . . .
H986 H 0.330198 0.576401 0.282802 0.036 Uiso 1 1 calc R U . . .
C987 C 0.2987(4) 0.3228(5) 0.0605(6) 0.021(3) Uani 1 1 d . . . . .
H98A H 0.328849 0.318756 0.052610 0.026 Uiso 1 1 calc R U . . .
H98B H 0.279165 0.299810 0.024107 0.026 Uiso 1 1 calc R U . . .
C988 C 0.2398(4) 0.3038(5) 0.3537(7) 0.020(3) Uani 1 1 d . U . . .
C990 C 0.2851(4) 0.3839(5) 0.0516(6) 0.023(3) Uani 1 1 d . . . . .
H99A H 0.253646 0.387334 0.052328 0.028 Uiso 1 1 calc R U . . .
H99B H 0.289505 0.397990 0.004690 0.028 Uiso 1 1 calc R U . . .
C991 C 0.3240(5) 0.5434(6) 0.1247(7) 0.033(4) Uani 1 1 d . . . . .
H991 H 0.353972 0.537086 0.145340 0.040 Uiso 1 1 calc R U . . .
B1 B 0.1707(6) 0.4266(7) 0.1776(8) 0.030(4) Uani 1 1 d . . . . .
Cl4 Cl 0.4545(2) 0.1608(3) 0.0135(3) 0.0955(19) Uani 1 1 d . . . . .
C53 C 0.4529(7) 0.3020(9) 0.1232(12) 0.072(6) Uani 1 1 d . . . . .
H53 H 0.431956 0.327764 0.133830 0.086 Uiso 1 1 calc R U . . .
C56 C 0.5263(7) 0.2682(8) 0.1466(11) 0.078(6) Uani 1 1 d . . . . .
H56 H 0.556220 0.271735 0.169437 0.093 Uiso 1 1 calc R U . . .
C211 C 0.4713(6) 0.2183(8) 0.0681(10) 0.057(5) Uani 1 1 d . . . . .
C322 C 0.5117(6) 0.2199(8) 0.1011(10) 0.062(5) Uani 1 1 d . . . . .
H322 H 0.531301 0.190445 0.095781 0.074 Uiso 1 1 calc R U . . .
C422 C 0.4401(6) 0.2612(9) 0.0777(12) 0.073(6) Uani 1 1 d . . . . .
H422 H 0.410776 0.259593 0.051315 0.087 Uiso 1 1 calc R U . . .
C426 C 0.4969(8) 0.3086(9) 0.1566(12) 0.081(6) Uani 1 1 d . . . . .
H426 H 0.506208 0.340548 0.185619 0.097 Uiso 1 1 calc R U . . .
O1 O 0.0513(4) 0.0780(5) 0.4869(7) 0.071(4) Uani 1 1 d . . . . .
C51 C -0.0020(7) 0.2074(11) 0.4150(11) 0.090(8) Uani 1 1 d D . . . .
H51 H -0.021819 0.234374 0.426465 0.108 Uiso 1 1 calc R U . . .
C57 C 0.0575(7) 0.1308(10) 0.3800(12) 0.084(6) Uani 1 1 d . U . . .
H57 H 0.077360 0.104257 0.367579 0.100 Uiso 1 1 calc R U . . .
C325 C 0.0099(8) 0.1630(10) 0.4582(12) 0.076(7) Uani 1 1 d . . . . .
H325 H -0.002634 0.158367 0.499306 0.092 Uiso 1 1 calc R U . . .
C416 C 0.0385(8) 0.1254(10) 0.4451(15) 0.099(9) Uani 1 1 d . . . . .
C963 C 0.0149(8) 0.2140(11) 0.3533(12) 0.099(8) Uani 1 1 d D U . . .
H963 H 0.005818 0.244425 0.321377 0.119 Uiso 1 1 calc R U . . .
C966 C 0.0438(6) 0.1772(8) 0.3399(11) 0.071(6) Uani 1 1 d . U . . .
H966 H 0.056011 0.183721 0.298934 0.085 Uiso 1 1 calc R U . . .
C9 C 0.0011(8) 0.4580(11) 0.2835(12) 0.023(6) Uiso 0.5 1 d . . P . .
H9 H 0.001329 0.423026 0.307608 0.027 Uiso 1 1 d R U . . .
C12 C 0.0026(8) 0.5071(11) 0.3225(15) 0.109(8) Uiso 1 1 d . . . . .
H12 H 0.004389 0.506769 0.373000 0.131 Uiso 1 1 calc R U . . .
C510 C 0.0013(8) 0.5590(11) 0.2826(13) 0.028(7) Uiso 0.5 1 d . . P . .
H510 H 0.005812 0.593657 0.307659 0.033 Uiso 1 1 d R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
W1 N1 1.766(11) . ?
W1 Cl1 2.470(3) . ?
W1 P1 2.485(3) . ?
W1 P4 2.486(3) . ?
W1 P3 2.496(3) . ?
W1 P2 2.512(3) . ?
P1 C990 1.825(12) . ?
P1 C48 1.831(13) . ?
P1 C21 1.852(13) . ?
P2 C28 1.822(13) . ?
P2 C224 1.833(13) . ?
P2 C987 1.845(12) . ?
P3 C988 1.823(13) . ?
P3 C19 1.844(13) . ?
P3 C110 1.850(12) . ?
P4 C971 1.822(14) . ?
P4 C215 1.830(14) . ?
P4 C122 1.839(12) . ?
F3 C217 1.335(15) . ?
F4 C967 1.321(17) . ?
F5 C972 1.339(16) . ?
F6 C310 1.343(16) . ?
F7 C15 1.367(15) . ?
F10 C317 1.359(16) . ?
F12 C973 1.360(16) . ?
F15 C26 1.343(14) . ?
F116 C10 1.320(14) . ?
F995 C126 1.359(14) . ?
N1 N2 1.281(15) . ?
N2 B1 1.36(2) . ?
C3 C48 1.349(18) . ?
C3 C121 1.44(2) . ?
C3 H3 0.9500 . ?
C5 C423 1.352(19) . ?
C5 C224 1.389(17) . ?
C5 H5 0.9500 . ?
C6 C980 1.383(19) . ?
C6 C19 1.405(18) . ?
C6 H6 0.9500 . ?
C7 C980 1.36(2) . ?
C7 C222 1.36(2) . ?
C7 H7 0.9500 . ?
C8 C27 1.356(18) . ?
C8 C988 1.382(17) . ?
C8 H8 0.9500 . ?
C10 C14 1.367(18) . ?
C10 C15 1.379(19) . ?
C13 C412 1.361(18) . ?
C13 C988 1.388(17) . ?
C13 H13 0.9500 . ?
C14 C126 1.375(19) . ?
C14 B1 1.60(2) . ?
C15 C26 1.384(19) . ?
C19 C25 1.381(18) . ?
C21 C220 1.359(18) . ?
C21 C991 1.398(18) . ?
C24 C319 1.380(19) . ?
C24 C414 1.396(19) . ?
C24 H24 0.9500 . ?
C25 C222 1.365(18) . ?
C25 H25 0.9500 . ?
C26 C217 1.358(19) . ?
C27 C981 1.386(18) . ?
C27 H27 0.9500 . ?
C28 C411 1.385(18) . ?
C28 C41 1.426(18) . ?
C37 C45 1.355(19) . ?
C37 C418 1.37(2) . ?
C37 H37 0.9500 . ?
C41 C223 1.371(18) . ?
C41 H41 0.9500 . ?
C42 C216 1.37(2) . ?
C42 C411 1.408(19) . ?
C42 H42 0.9500 . ?
C43 C111 1.371(19) . ?
C43 C423 1.38(2) . ?
C43 H43 0.9500 . ?
C44 C316 1.346(19) . ?
C44 C47 1.41(2) . ?
C44 H44 0.9500 . ?
C45 C220 1.395(18) . ?
C45 H45 0.9500 . ?
C47 C121 1.32(2) . ?
C47 H47 0.9500 . ?
C48 C316 1.424(19) . ?
C55 C210 1.38(2) . ?
C55 C424 1.427(19) . ?
C55 H55 0.9500 . ?
C110 C122 1.506(17) . ?
C110 H11A 0.9900 . ?
C110 H11B 0.9900 . ?
C111 C219 1.348(18) . ?
C111 H111 0.9500 . ?
C120 C319 1.347(18) . ?
C120 C971 1.416(18) . ?
C120 H120 0.9500 . ?
C121 H121 0.9500 . ?
C122 H12A 0.9900 . ?
C122 H12B 0.9900 . ?
C126 C217 1.378(19) . ?
C210 C213 1.41(2) . ?
C210 H210 0.9500 . ?
C213 C986 1.396(19) . ?
C213 H213 0.9500 . ?
C215 C424 1.395(18) . ?
C215 C986 1.397(18) . ?
C216 C223 1.399(19) . ?
C216 H216 0.9500 . ?
C219 C224 1.348(17) . ?
C219 H219 0.9500 . ?
C220 H220 0.9500 . ?
C222 H222 0.9500 . ?
C223 H223 0.9500 . ?
C310 C973 1.34(2) . ?
C310 C967 1.38(2) . ?
C312 C414 1.352(18) . ?
C312 C971 1.396(17) . ?
C312 H312 0.9500 . ?
C316 H316 0.9500 . ?
C317 C323 1.379(19) . ?
C317 C973 1.40(2) . ?
C319 H319 0.9500 . ?
C323 C972 1.396(19) . ?
C323 B1 1.62(2) . ?
C411 H411 0.9500 . ?
C412 C981 1.396(19) . ?
C412 H412 0.9500 . ?
C414 H414 0.9500 . ?
C418 C991 1.373(19) . ?
C418 H418 0.9500 . ?
C423 H423 0.9500 . ?
C424 H424 0.9500 . ?
C967 C972 1.39(2) . ?
C980 H980 0.9500 . ?
C981 H981 0.9500 . ?
C986 H986 0.9500 . ?
C987 C990 1.516(16) . ?
C987 H98A 0.9900 . ?
C987 H98B 0.9900 . ?
C990 H99A 0.9900 . ?
C990 H99B 0.9900 . ?
C991 H991 0.9500 . ?
Cl4 C211 1.732(19) . ?
C53 C422 1.31(3) . ?
C53 C426 1.40(3) . ?
C53 H53 0.9500 . ?
C56 C426 1.37(3) . ?
C56 C322 1.46(3) . ?
C56 H56 0.9500 . ?
C211 C322 1.29(2) . ?
C211 C422 1.45(3) . ?
C322 H322 0.9500 . ?
C422 H422 0.9500 . ?
C426 H426 0.9500 . ?
O1 C416 1.39(2) . ?
C51 C963 1.392(10) . ?
C51 C325 1.34(3) . ?
C51 H51 0.9500 . ?
C57 C966 1.36(3) . ?
C57 C416 1.49(3) . ?
C57 H57 0.9500 . ?
C325 C416 1.33(3) . ?
C325 H325 0.9500 . ?
C963 C966 1.32(3) . ?
C963 H963 0.9500 . ?
C966 H966 0.9500 . ?
C9 C9 1.26(5) 2 ?
C9 C12 1.38(3) . ?
C9 H9 0.9502 . ?
C12 C510 1.45(3) . ?
C12 H12 0.9500 . ?
C510 C510 1.23(5) 2 ?
C510 H510 0.9499 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 W1 Cl1 175.7(4) . . ?
N1 W1 P1 85.5(4) . . ?
Cl1 W1 P1 92.51(11) . . ?
N1 W1 P4 94.6(4) . . ?
Cl1 W1 P4 81.94(11) . . ?
P1 W1 P4 99.32(11) . . ?
N1 W1 P3 95.4(4) . . ?
Cl1 W1 P3 86.55(11) . . ?
P1 W1 P3 178.89(12) . . ?
P4 W1 P3 79.97(11) . . ?
N1 W1 P2 92.6(4) . . ?
Cl1 W1 P2 90.80(11) . . ?
P1 W1 P2 79.53(10) . . ?
P4 W1 P2 172.61(12) . . ?
P3 W1 P2 101.06(11) . . ?
C990 P1 C48 103.7(6) . . ?
C990 P1 C21 103.1(6) . . ?
C48 P1 C21 101.6(6) . . ?
C990 P1 W1 103.7(4) . . ?
C48 P1 W1 123.1(4) . . ?
C21 P1 W1 119.1(4) . . ?
C28 P2 C224 103.5(6) . . ?
C28 P2 C987 101.2(6) . . ?
C224 P2 C987 99.5(6) . . ?
C28 P2 W1 123.7(4) . . ?
C224 P2 W1 116.8(4) . . ?
C987 P2 W1 108.5(4) . . ?
C988 P3 C19 98.6(6) . . ?
C988 P3 C110 103.0(6) . . ?
C19 P3 C110 103.1(6) . . ?
C988 P3 W1 121.7(4) . . ?
C19 P3 W1 119.6(4) . . ?
C110 P3 W1 108.3(4) . . ?
C971 P4 C215 104.1(6) . . ?
C971 P4 C122 103.1(6) . . ?
C215 P4 C122 101.8(6) . . ?
C971 P4 W1 113.9(4) . . ?
C215 P4 W1 123.7(4) . . ?
C122 P4 W1 107.7(4) . . ?
N2 N1 W1 165.8(10) . . ?
N1 N2 B1 139.4(13) . . ?
C48 C3 C121 120.3(14) . . ?
C48 C3 H3 119.9 . . ?
C121 C3 H3 119.9 . . ?
C423 C5 C224 120.8(14) . . ?
C423 C5 H5 119.6 . . ?
C224 C5 H5 119.6 . . ?
C980 C6 C19 119.2(13) . . ?
C980 C6 H6 120.4 . . ?
C19 C6 H6 120.4 . . ?
C980 C7 C222 120.7(15) . . ?
C980 C7 H7 119.7 . . ?
C222 C7 H7 119.7 . . ?
C27 C8 C988 120.5(13) . . ?
C27 C8 H8 119.7 . . ?
C988 C8 H8 119.7 . . ?
F116 C10 C14 121.0(12) . . ?
F116 C10 C15 117.4(12) . . ?
C14 C10 C15 121.6(12) . . ?
C412 C13 C988 119.7(12) . . ?
C412 C13 H13 120.2 . . ?
C988 C13 H13 120.2 . . ?
C10 C14 C126 116.1(12) . . ?
C10 C14 B1 124.2(12) . . ?
C126 C14 B1 118.8(12) . . ?
F7 C15 C10 119.9(12) . . ?
F7 C15 C26 119.5(12) . . ?
C10 C15 C26 120.6(12) . . ?
C25 C19 C6 119.1(12) . . ?
C25 C19 P3 120.3(10) . . ?
C6 C19 P3 120.6(10) . . ?
C220 C21 C991 119.5(13) . . ?
C220 C21 P1 121.8(10) . . ?
C991 C21 P1 118.4(11) . . ?
C319 C24 C414 120.5(13) . . ?
C319 C24 H24 119.7 . . ?
C414 C24 H24 119.7 . . ?
C222 C25 C19 119.9(13) . . ?
C222 C25 H25 120.0 . . ?
C19 C25 H25 120.0 . . ?
F15 C26 C217 120.4(13) . . ?
F15 C26 C15 120.4(13) . . ?
C217 C26 C15 119.0(12) . . ?
C8 C27 C981 119.4(13) . . ?
C8 C27 H27 120.3 . . ?
C981 C27 H27 120.3 . . ?
C411 C28 C41 119.8(12) . . ?
C411 C28 P2 119.7(10) . . ?
C41 C28 P2 120.5(10) . . ?
C45 C37 C418 120.3(13) . . ?
C45 C37 H37 119.8 . . ?
C418 C37 H37 119.8 . . ?
C223 C41 C28 118.8(13) . . ?
C223 C41 H41 120.6 . . ?
C28 C41 H41 120.6 . . ?
C216 C42 C411 122.6(13) . . ?
C216 C42 H42 118.7 . . ?
C411 C42 H42 118.7 . . ?
C111 C43 C423 118.1(14) . . ?
C111 C43 H43 121.0 . . ?
C423 C43 H43 121.0 . . ?
C316 C44 C47 121.2(15) . . ?
C316 C44 H44 119.4 . . ?
C47 C44 H44 119.4 . . ?
C37 C45 C220 119.8(14) . . ?
C37 C45 H45 120.1 . . ?
C220 C45 H45 120.1 . . ?
C121 C47 C44 118.8(15) . . ?
C121 C47 H47 120.6 . . ?
C44 C47 H47 120.6 . . ?
C3 C48 C316 117.8(12) . . ?
C3 C48 P1 123.3(11) . . ?
C316 C48 P1 118.7(10) . . ?
C210 C55 C424 119.7(14) . . ?
C210 C55 H55 120.2 . . ?
C424 C55 H55 120.2 . . ?
C122 C110 P3 112.9(8) . . ?
C122 C110 H11A 109.0 . . ?
P3 C110 H11A 109.0 . . ?
C122 C110 H11B 109.0 . . ?
P3 C110 H11B 109.0 . . ?
H11A C110 H11B 107.8 . . ?
C219 C111 C43 120.8(15) . . ?
C219 C111 H111 119.6 . . ?
C43 C111 H111 119.6 . . ?
C319 C120 C971 120.6(13) . . ?
C319 C120 H120 119.7 . . ?
C971 C120 H120 119.7 . . ?
C47 C121 C3 121.1(15) . . ?
C47 C121 H121 119.4 . . ?
C3 C121 H121 119.4 . . ?
C110 C122 P4 109.3(9) . . ?
C110 C122 H12A 109.8 . . ?
P4 C122 H12A 109.8 . . ?
C110 C122 H12B 109.8 . . ?
P4 C122 H12B 109.8 . . ?
H12A C122 H12B 108.3 . . ?
F995 C126 C14 120.4(12) . . ?
F995 C126 C217 115.9(12) . . ?
C14 C126 C217 123.6(12) . . ?
C55 C210 C213 119.3(14) . . ?
C55 C210 H210 120.3 . . ?
C213 C210 H210 120.3 . . ?
C986 C213 C210 120.7(14) . . ?
C986 C213 H213 119.6 . . ?
C210 C213 H213 119.6 . . ?
C424 C215 C986 118.4(12) . . ?
C424 C215 P4 121.5(10) . . ?
C986 C215 P4 120.1(11) . . ?
C42 C216 C223 117.3(14) . . ?
C42 C216 H216 121.3 . . ?
C223 C216 H216 121.3 . . ?
F3 C217 C26 119.3(12) . . ?
F3 C217 C126 121.7(12) . . ?
C26 C217 C126 118.9(13) . . ?
C224 C219 C111 121.9(13) . . ?
C224 C219 H219 119.0 . . ?
C111 C219 H219 119.0 . . ?
C21 C220 C45 120.4(13) . . ?
C21 C220 H220 119.8 . . ?
C45 C220 H220 119.8 . . ?
C7 C222 C25 120.8(13) . . ?
C7 C222 H222 119.6 . . ?
C25 C222 H222 119.6 . . ?
C41 C223 C216 122.6(14) . . ?
C41 C223 H223 118.7 . . ?
C216 C223 H223 118.7 . . ?
C219 C224 C5 117.8(13) . . ?
C219 C224 P2 121.3(10) . . ?
C5 C224 P2 120.8(10) . . ?
F6 C310 C973 120.2(14) . . ?
F6 C310 C967 118.9(15) . . ?
C973 C310 C967 120.8(14) . . ?
C414 C312 C971 121.4(13) . . ?
C414 C312 H312 119.3 . . ?
C971 C312 H312 119.3 . . ?
C44 C316 C48 120.7(13) . . ?
C44 C316 H316 119.7 . . ?
C48 C316 H316 119.7 . . ?
F10 C317 C323 120.1(13) . . ?
F10 C317 C973 117.4(12) . . ?
C323 C317 C973 122.5(14) . . ?
C120 C319 C24 120.1(14) . . ?
C120 C319 H319 119.9 . . ?
C24 C319 H319 119.9 . . ?
C317 C323 C972 115.2(13) . . ?
C317 C323 B1 121.4(13) . . ?
C972 C323 B1 123.4(12) . . ?
C28 C411 C42 118.8(13) . . ?
C28 C411 H411 120.6 . . ?
C42 C411 H411 120.6 . . ?
C13 C412 C981 119.6(13) . . ?
C13 C412 H412 120.2 . . ?
C981 C412 H412 120.2 . . ?
C312 C414 C24 119.3(13) . . ?
C312 C414 H414 120.4 . . ?
C24 C414 H414 120.4 . . ?
C37 C418 C991 120.5(14) . . ?
C37 C418 H418 119.7 . . ?
C991 C418 H418 119.7 . . ?
C5 C423 C43 120.6(13) . . ?
C5 C423 H423 119.7 . . ?
C43 C423 H423 119.7 . . ?
C215 C424 C55 121.1(12) . . ?
C215 C424 H424 119.5 . . ?
C55 C424 H424 119.5 . . ?
F4 C967 C310 120.4(15) . . ?
F4 C967 C972 121.5(15) . . ?
C310 C967 C972 118.0(15) . . ?
C312 C971 C120 118.0(12) . . ?
C312 C971 P4 125.2(10) . . ?
C120 C971 P4 116.8(10) . . ?
F5 C972 C967 116.8(14) . . ?
F5 C972 C323 119.6(12) . . ?
C967 C972 C323 123.6(14) . . ?
C310 C973 F12 121.1(14) . . ?
C310 C973 C317 119.9(14) . . ?
F12 C973 C317 119.1(14) . . ?
C7 C980 C6 120.3(15) . . ?
C7 C980 H980 119.9 . . ?
C6 C980 H980 119.9 . . ?
C27 C981 C412 120.4(13) . . ?
C27 C981 H981 119.8 . . ?
C412 C981 H981 119.8 . . ?
C213 C986 C215 120.9(13) . . ?
C213 C986 H986 119.6 . . ?
C215 C986 H986 119.6 . . ?
C990 C987 P2 110.8(9) . . ?
C990 C987 H98A 109.5 . . ?
P2 C987 H98A 109.5 . . ?
C990 C987 H98B 109.5 . . ?
P2 C987 H98B 109.5 . . ?
H98A C987 H98B 108.1 . . ?
C8 C988 C13 120.3(12) . . ?
C8 C988 P3 119.8(10) . . ?
C13 C988 P3 119.8(10) . . ?
C987 C990 P1 110.2(9) . . ?
C987 C990 H99A 109.6 . . ?
P1 C990 H99A 109.6 . . ?
C987 C990 H99B 109.6 . . ?
P1 C990 H99B 109.6 . . ?
H99A C990 H99B 108.1 . . ?
C418 C991 C21 119.4(15) . . ?
C418 C991 H991 120.3 . . ?
C21 C991 H991 120.3 . . ?
N2 B1 C14 129.1(14) . . ?
N2 B1 C323 115.4(13) . . ?
C14 B1 C323 115.5(13) . . ?
C422 C53 C426 121(2) . . ?
C422 C53 H53 119.3 . . ?
C426 C53 H53 119.3 . . ?
C426 C56 C322 120(2) . . ?
C426 C56 H56 120.0 . . ?
C322 C56 H56 120.0 . . ?
C322 C211 C422 122.5(18) . . ?
C322 C211 Cl4 117.4(16) . . ?
C422 C211 Cl4 120.1(15) . . ?
C211 C322 C56 117.9(19) . . ?
C211 C322 H322 121.0 . . ?
C56 C322 H322 121.0 . . ?
C53 C422 C211 118.9(19) . . ?
C53 C422 H422 120.6 . . ?
C211 C422 H422 120.6 . . ?
C56 C426 C53 119(2) . . ?
C56 C426 H426 120.5 . . ?
C53 C426 H426 120.5 . . ?
C963 C51 C325 120(3) . . ?
C963 C51 H51 120.0 . . ?
C325 C51 H51 120.0 . . ?
C966 C57 C416 114(2) . . ?
C966 C57 H57 123.1 . . ?
C416 C57 H57 123.1 . . ?
C416 C325 C51 122(2) . . ?
C416 C325 H325 119.1 . . ?
C51 C325 H325 119.1 . . ?
C325 C416 O1 124(3) . . ?
C325 C416 C57 120(2) . . ?
O1 C416 C57 115(3) . . ?
C51 C963 C966 119(2) . . ?
C51 C963 H963 120.6 . . ?
C966 C963 H963 120.6 . . ?
C963 C966 C57 125(2) . . ?
C963 C966 H966 117.3 . . ?
C57 C966 H966 117.3 . . ?
C9 C9 C12 122.2(16) 2 . ?
C9 C9 H9 118.8 2 . ?
C12 C9 H9 119.0 . . ?
C9 C12 C510 116(3) . . ?
C9 C12 H12 121.8 . . ?
C510 C12 H12 121.8 . . ?
C510 C510 C12 121.4(15) 2 . ?
C510 C510 H510 118.7 2 . ?
C12 C510 H510 119.6 . . ?

_refine_diff_density_max         2.874
_refine_diff_density_min         -2.832
_refine_diff_density_rms         0.227

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

data_Amal250920
_database_code_depnum_ccdc_archive 'CCDC 2114366'
loop_
_audit_author_name
_audit_author_address
'Laure Vendier'
;Laboratoire de Chimie de Coordination, CNRS Toulouse
France
;
_audit_update_record             
;
2021-10-07 deposited with the CCDC.	2021-12-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C32 H48 B Cl F10 N2 P4 W'
_chemical_formula_weight         1004.71

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -0.8490 6.8722 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 '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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   11.8464(4)
_cell_length_b                   13.1720(3)
_cell_length_c                   27.4046(4)
_cell_angle_alpha                90
_cell_angle_beta                 99.148(3)
_cell_angle_gamma                90
_cell_volume                     4221.84(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    110(2)
_cell_measurement_reflns_used    9921
_cell_measurement_theta_min      2.33
_cell_measurement_theta_max      27.57

_exptl_crystal_description       platelet
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.581
_exptl_crystal_F_000             2000
_exptl_transmission_factor_min   0.6646
_exptl_transmission_factor_max   0.7457
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_exptl_absorpt_coefficient_mu    3.020
_shelx_estimated_absorpt_T_min   0.6646
_shelx_estimated_absorpt_T_max   0.7457
_exptl_absorpt_correction_T_min  0.6646
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
        [c.f. r.h. blessing, acta cryst. (1995), a51, 33-38
;
_diffrn_ambient_temperature      110(2)
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Kappa APEX II'
_diffrn_measurement_method       ω-φ
_diffrn_reflns_number            79613
_diffrn_reflns_av_unetI/netI     0.0308
_diffrn_reflns_av_R_equivalents  0.0664
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         1.505
_diffrn_reflns_theta_max         25.681
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             7963
_reflns_number_gt                6875
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0247P)²+10.4064P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7963
_refine_ls_number_parameters     472
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0369
_refine_ls_R_factor_gt           0.0283
_refine_ls_wR_factor_ref         0.0670
_refine_ls_wR_factor_gt          0.0629
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_restrained_S_all      1.049
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.7673(4) 0.2285(3) 0.51970(15) 0.0329(10) Uani 1 1 d . . . . .
C2 C 0.5701(3) 0.1273(3) 0.37835(14) 0.0231(8) Uani 1 1 d . . . . .
C3 C 0.9329(3) 0.5665(3) 0.43225(14) 0.0241(8) Uani 1 1 d . . . . .
H3A H 0.983520 0.616451 0.451901 0.029 Uiso 1 1 calc R U . . .
H3B H 0.931951 0.503903 0.452172 0.029 Uiso 1 1 calc R U . . .
C4 C 0.9108(4) 0.3363(3) 0.37677(15) 0.0287(9) Uani 1 1 d . . . . .
H4A H 0.994300 0.325181 0.380062 0.034 Uiso 1 1 calc R U . . .
H4B H 0.891007 0.339580 0.410505 0.034 Uiso 1 1 calc R U . . .
C5 C 0.5651(3) 0.3022(3) 0.27061(15) 0.0245(8) Uani 1 1 d . . . . .
H5A H 0.642400 0.273468 0.270878 0.029 Uiso 1 1 calc R U . . .
H5B H 0.539599 0.280931 0.301748 0.029 Uiso 1 1 calc R U . . .
C6A C 0.3045(5) 0.5671(4) 0.4056(2) 0.0315(8) Uani 0.78 1 d . . P A 1
H6A1 H 0.266899 0.626390 0.388611 0.047 Uiso 0.78 1 calc R U P A 1
H6A2 H 0.287606 0.564356 0.439461 0.047 Uiso 0.78 1 calc R U P A 1
H6A3 H 0.276307 0.505215 0.387902 0.047 Uiso 0.78 1 calc R U P A 1
C33A C 0.4309(5) 0.5752(5) 0.4070(2) 0.0315(8) Uani 0.78 1 d . . P A 1
H33A H 0.466493 0.513571 0.423512 0.038 Uiso 0.78 1 calc R U P A 1
H33B H 0.458403 0.633797 0.428224 0.038 Uiso 0.78 1 calc R U P A 1
C6B C 0.4301(17) 0.5604(15) 0.4425(8) 0.0315(8) Uani 0.22 1 d . . P A 2
H6B1 H 0.379426 0.505266 0.428496 0.047 Uiso 0.22 1 calc R U P A 2
H6B2 H 0.400370 0.590435 0.470611 0.047 Uiso 0.22 1 calc R U P A 2
H6B3 H 0.506898 0.533329 0.453646 0.047 Uiso 0.22 1 calc R U P A 2
C33B C 0.4351(18) 0.6354(17) 0.4061(7) 0.0315(8) Uani 0.22 1 d . . P A 2
H33C H 0.486944 0.690147 0.420720 0.038 Uiso 0.22 1 calc R U P A 2
H33D H 0.357941 0.665425 0.397002 0.038 Uiso 0.22 1 calc R U P A 2
C11 C 0.4852(4) 0.2532(3) 0.22793(16) 0.0331(10) Uani 1 1 d . . . . .
H11A H 0.408680 0.282800 0.225769 0.050 Uiso 1 1 calc R U . . .
H11B H 0.481266 0.179986 0.233658 0.050 Uiso 1 1 calc R U . . .
H11C H 0.514453 0.265481 0.196941 0.050 Uiso 1 1 calc R U . . .
C12 C 0.7993(4) 0.1796(4) 0.56409(17) 0.0420(12) Uani 1 1 d . . . . .
C13 C 0.3525(4) 0.1942(3) 0.34851(18) 0.0351(10) Uani 1 1 d . . . . .
C14 C 0.8197(4) 0.6444(4) 0.52228(15) 0.0410(11) Uani 1 1 d . . . . .
H14A H 0.885940 0.598782 0.526982 0.062 Uiso 1 1 calc R U . . .
H14B H 0.782071 0.642187 0.551621 0.062 Uiso 1 1 calc R U . . .
H14C H 0.845109 0.713835 0.517218 0.062 Uiso 1 1 calc R U . . .
C15 C 0.4996(4) 0.0731(3) 0.34321(15) 0.0270(9) Uani 1 1 d . . . . .
C16 C 0.6110(5) 0.1124(4) 0.55711(19) 0.0484(13) Uani 1 1 d . . . . .
C17A C 0.3910(5) 0.5015(5) 0.3071(2) 0.0286(9) Uani 0.72 1 d . . P A 1
H17A H 0.390840 0.433672 0.322666 0.034 Uiso 0.72 1 calc R U P A 1
H17B H 0.311575 0.527475 0.300812 0.034 Uiso 0.72 1 calc R U P A 1
C22A C 0.4418(5) 0.4948(4) 0.2571(2) 0.0286(9) Uani 0.72 1 d . . P A 1
H22A H 0.447524 0.563403 0.242920 0.034 Uiso 0.72 1 calc R U P A 1
H22B H 0.392050 0.452500 0.232685 0.034 Uiso 0.72 1 calc R U P A 1
C17B C 0.3762(13) 0.5436(12) 0.2937(6) 0.0286(9) Uani 0.28 1 d . . P A 2
H17C H 0.299984 0.541396 0.304135 0.034 Uiso 0.28 1 calc R U P A 2
H17D H 0.372367 0.592867 0.266230 0.034 Uiso 0.28 1 calc R U P A 2
C22B C 0.3998(12) 0.4540(12) 0.2778(6) 0.0286(9) Uani 0.28 1 d . . P A 2
H22C H 0.353252 0.442061 0.244954 0.034 Uiso 0.28 1 calc R U P A 2
H22D H 0.379257 0.401602 0.300711 0.034 Uiso 0.28 1 calc R U P A 2
C18 C 0.8498(4) 0.2461(3) 0.35001(17) 0.0345(10) Uani 1 1 d . . . . .
H18A H 0.767068 0.253916 0.348600 0.052 Uiso 1 1 calc R U . . .
H18B H 0.875144 0.183531 0.367781 0.052 Uiso 1 1 calc R U . . .
H18C H 0.867770 0.242657 0.316357 0.052 Uiso 1 1 calc R U . . .
C19 C 0.3891(4) 0.1069(3) 0.32826(16) 0.0329(10) Uani 1 1 d . . . . .
C20A C 0.6502(6) 0.4586(5) 0.2135(2) 0.0290(9) Uani 0.68 1 d . . P A 1
H20A H 0.699710 0.519520 0.218488 0.035 Uiso 0.68 1 calc R U P A 1
H20B H 0.700033 0.399487 0.210230 0.035 Uiso 0.68 1 calc R U P A 1
C26A C 0.5676(5) 0.4710(5) 0.1657(2) 0.0290(9) Uani 0.68 1 d . . P A 1
H26A H 0.516540 0.412144 0.160818 0.043 Uiso 0.68 1 calc R U P A 1
H26B H 0.610571 0.476127 0.138058 0.043 Uiso 0.68 1 calc R U P A 1
H26C H 0.522372 0.532857 0.167348 0.043 Uiso 0.68 1 calc R U P A 1
C20B C 0.5586(11) 0.4872(10) 0.2115(5) 0.0290(9) Uani 0.32 1 d . . P A 2
H20C H 0.492872 0.453118 0.191196 0.035 Uiso 0.32 1 calc R U P A 2
H20D H 0.542953 0.561000 0.211686 0.035 Uiso 0.32 1 calc R U P A 2
C26B C 0.6684(12) 0.4669(11) 0.1900(5) 0.0290(9) Uani 0.32 1 d . . P A 2
H26D H 0.732421 0.502867 0.209678 0.043 Uiso 0.32 1 calc R U P A 2
H26E H 0.658664 0.490958 0.155757 0.043 Uiso 0.32 1 calc R U P A 2
H26F H 0.684280 0.393822 0.190846 0.043 Uiso 0.32 1 calc R U P A 2
C21 C 0.7203(5) 0.1205(4) 0.58270(17) 0.0486(13) Uani 1 1 d . . . . .
C23 C 0.4540(4) 0.7179(4) 0.3257(2) 0.0494(14) Uani 1 1 d . . . . .
H23A H 0.475503 0.764680 0.353964 0.059 Uiso 1 1 calc R U . . .
H23B H 0.504200 0.733595 0.301093 0.059 Uiso 1 1 calc R U . . .
C24 C 0.3305(4) 0.7423(4) 0.3023(2) 0.0528(15) Uani 1 1 d . . . . .
H24A H 0.311233 0.704900 0.271166 0.079 Uiso 1 1 calc R U . . .
H24B H 0.323122 0.815383 0.295740 0.079 Uiso 1 1 calc R U . . .
H24C H 0.278302 0.722318 0.324961 0.079 Uiso 1 1 calc R U . . .
C27 C 0.9329(4) 0.4480(3) 0.28825(14) 0.0293(9) Uani 1 1 d . . . . .
H27A H 0.890488 0.393900 0.268010 0.035 Uiso 1 1 calc R U . . .
H27B H 0.917676 0.512625 0.269913 0.035 Uiso 1 1 calc R U . . .
C29 C 0.6585(4) 0.2230(3) 0.49203(15) 0.0284(9) Uani 1 1 d . . . . .
C30 C 0.5823(4) 0.1630(3) 0.51321(17) 0.0371(11) Uani 1 1 d . . . . .
C31 C 1.0609(4) 0.4249(5) 0.29322(18) 0.0542(15) Uani 1 1 d . . . . .
H31A H 1.104645 0.480409 0.311051 0.081 Uiso 1 1 calc R U . . .
H31B H 1.082331 0.418199 0.260270 0.081 Uiso 1 1 calc R U . . .
H31C H 1.077775 0.361378 0.311537 0.081 Uiso 1 1 calc R U . . .
C32 C 0.5378(3) 0.2165(3) 0.39930(14) 0.0230(8) Uani 1 1 d . . . . .
C34 C 0.8178(3) 0.7538(3) 0.41044(15) 0.0253(9) Uani 1 1 d . . . . .
H34A H 0.871514 0.776409 0.439834 0.030 Uiso 1 1 calc R U . . .
H34B H 0.856702 0.761926 0.381272 0.030 Uiso 1 1 calc R U . . .
C36 C 0.7128(4) 0.8226(3) 0.40414(19) 0.0397(11) Uani 1 1 d . . . . .
H36A H 0.662971 0.806005 0.373080 0.060 Uiso 1 1 calc R U . . .
H36B H 0.736963 0.893614 0.403459 0.060 Uiso 1 1 calc R U . . .
H36C H 0.670925 0.812193 0.431849 0.060 Uiso 1 1 calc R U . . .
C37 C 0.4270(4) 0.2470(3) 0.38301(16) 0.0307(10) Uani 1 1 d . . . . .
C38 C 0.7359(3) 0.6106(3) 0.47727(14) 0.0266(9) Uani 1 1 d . . . . .
H38A H 0.665850 0.652340 0.475468 0.032 Uiso 1 1 calc R U . . .
H38B H 0.714166 0.539338 0.482429 0.032 Uiso 1 1 calc R U . . .
C39 C 0.9782(3) 0.5427(3) 0.38468(15) 0.0263(9) Uani 1 1 d . . . . .
H39A H 1.053616 0.508998 0.392379 0.032 Uiso 1 1 calc R U . . .
H39B H 0.987876 0.606348 0.366586 0.032 Uiso 1 1 calc R U . . .
N1 N 0.6613(3) 0.4250(2) 0.39360(11) 0.0228(7) Uani 1 1 d . . . . .
N2 N 0.6708(3) 0.3698(2) 0.43328(11) 0.0268(8) Uani 1 1 d . . . . .
P1 P 0.48522(9) 0.59004(8) 0.34760(4) 0.0245(2) Uani 1 1 d . . . . .
P2 P 0.57843(11) 0.43958(8) 0.27187(4) 0.0317(3) Uani 1 1 d . . . . .
P3 P 0.78625(8) 0.61880(7) 0.41759(3) 0.0182(2) Uani 1 1 d . . . . .
P4 P 0.87579(9) 0.45827(7) 0.34603(3) 0.0210(2) Uani 1 1 d . . . . .
W1 W 0.67937(2) 0.51951(2) 0.34903(2) 0.01716(5) Uani 1 1 d . . . . .
B1 B 0.6231(4) 0.2768(3) 0.43998(17) 0.0246(10) Uani 1 1 d . . . . .
F1 F 0.4719(2) 0.1540(2) 0.49046(11) 0.0559(8) Uani 1 1 d . . . . .
F2 F 0.5319(3) 0.0560(3) 0.57552(13) 0.0754(11) Uani 1 1 d . . . . .
F3 F 0.7505(3) 0.0712(3) 0.62580(11) 0.0709(10) Uani 1 1 d . . . . .
F4 F 0.9056(3) 0.1881(3) 0.58875(11) 0.0681(10) Uani 1 1 d . . . . .
F5 F 0.8497(2) 0.2819(2) 0.50282(10) 0.0518(8) Uani 1 1 d . . . . .
F6 F 0.67581(19) 0.08974(17) 0.39341(9) 0.0308(5) Uani 1 1 d . . . . .
F7 F 0.5346(2) -0.01332(18) 0.32487(9) 0.0381(6) Uani 1 1 d . . . . .
F8 F 0.3183(2) 0.0548(2) 0.29416(10) 0.0500(7) Uani 1 1 d . . . . .
F9 F 0.2446(2) 0.2265(2) 0.33438(12) 0.0588(8) Uani 1 1 d . . . . .
F10 F 0.3868(2) 0.3308(2) 0.40267(11) 0.0481(7) Uani 1 1 d . . . . .
Cl1 Cl 0.72497(8) 0.65949(7) 0.29357(3) 0.02181(19) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 F5 1.343(5) . ?
C1 C12 1.376(6) . ?
C1 C29 1.389(6) . ?
C2 F6 1.349(4) . ?
C2 C15 1.371(6) . ?
C2 C32 1.387(5) . ?
C3 C39 1.519(5) . ?
C3 P3 1.852(4) . ?
C4 C18 1.517(6) . ?
C4 P4 1.831(4) . ?
C5 C11 1.526(5) . ?
C5 P2 1.816(4) . ?
C6A C33A 1.495(7) . ?
C33A P1 1.854(6) . ?
C6B C33B 1.41(3) . ?
C33B P1 1.89(2) . ?
C12 F4 1.336(6) . ?
C12 C21 1.376(7) . ?
C13 F9 1.344(5) . ?
C13 C37 1.376(6) . ?
C13 C19 1.377(7) . ?
C14 C38 1.521(5) . ?
C15 F7 1.337(5) . ?
C15 C19 1.381(6) . ?
C16 F2 1.355(5) . ?
C16 C30 1.370(6) . ?
C16 C21 1.375(7) . ?
C17A C22A 1.583(9) . ?
C17A P1 1.857(6) . ?
C22A P2 1.762(5) . ?
C17B C22B 1.30(2) . ?
C17B P1 1.901(15) . ?
C22B P2 2.156(15) . ?
C19 F8 1.341(5) . ?
C20A C26A 1.514(8) . ?
C20A P2 1.943(7) . ?
C20B C26B 1.534(19) . ?
C20B P2 1.750(12) . ?
C21 F3 1.345(5) . ?
C23 C24 1.535(6) . ?
C23 P1 1.807(5) . ?
C27 C31 1.531(6) . ?
C27 P4 1.823(4) . ?
C29 C30 1.394(6) . ?
C29 B1 1.589(6) . ?
C30 F1 1.362(6) . ?
C32 C37 1.377(6) . ?
C32 B1 1.593(6) . ?
C34 C36 1.526(6) . ?
C34 P3 1.834(4) . ?
C37 F10 1.348(5) . ?
C38 P3 1.831(4) . ?
C39 P4 1.850(4) . ?
N1 N2 1.298(4) . ?
N1 W1 1.781(3) . ?
N2 B1 1.373(6) . ?
P1 W1 2.4750(10) . ?
P2 W1 2.4910(10) . ?
P3 W1 2.4675(9) . ?
P4 W1 2.4764(10) . ?
W1 Cl1 2.5025(9) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
F5 C1 C12 115.9(4) . . ?
F5 C1 C29 120.1(4) . . ?
C12 C1 C29 124.0(4) . . ?
F6 C2 C15 117.1(3) . . ?
F6 C2 C32 119.2(3) . . ?
C15 C2 C32 123.7(4) . . ?
C39 C3 P3 109.7(3) . . ?
C18 C4 P4 114.1(3) . . ?
C11 C5 P2 118.5(3) . . ?
C6A C33A P1 118.1(4) . . ?
C6B C33B P1 115.5(15) . . ?
F4 C12 C21 120.1(4) . . ?
F4 C12 C1 120.9(4) . . ?
C21 C12 C1 119.0(5) . . ?
F9 C13 C37 121.0(4) . . ?
F9 C13 C19 119.6(4) . . ?
C37 C13 C19 119.4(4) . . ?
F7 C15 C2 121.1(4) . . ?
F7 C15 C19 119.9(4) . . ?
C2 C15 C19 118.9(4) . . ?
F2 C16 C30 120.2(5) . . ?
F2 C16 C21 120.2(4) . . ?
C30 C16 C21 119.5(4) . . ?
C22A C17A P1 106.1(4) . . ?
C17A C22A P2 106.6(4) . . ?
C22B C17B P1 113.3(11) . . ?
C17B C22B P2 111.7(11) . . ?
F8 C19 C13 120.3(4) . . ?
F8 C19 C15 120.0(4) . . ?
C13 C19 C15 119.6(4) . . ?
C26A C20A P2 114.8(5) . . ?
C26B C20B P2 107.8(9) . . ?
F3 C21 C16 120.5(5) . . ?
F3 C21 C12 119.8(5) . . ?
C16 C21 C12 119.7(4) . . ?
C24 C23 P1 117.7(4) . . ?
C31 C27 P4 115.9(3) . . ?
C1 C29 C30 114.1(4) . . ?
C1 C29 B1 123.8(4) . . ?
C30 C29 B1 122.1(4) . . ?
F1 C30 C16 116.5(4) . . ?
F1 C30 C29 119.8(4) . . ?
C16 C30 C29 123.7(5) . . ?
C37 C32 C2 115.1(4) . . ?
C37 C32 B1 123.2(4) . . ?
C2 C32 B1 121.7(3) . . ?
C36 C34 P3 114.3(3) . . ?
F10 C37 C13 117.4(4) . . ?
F10 C37 C32 119.3(4) . . ?
C13 C37 C32 123.3(4) . . ?
C14 C38 P3 116.4(3) . . ?
C3 C39 P4 109.1(3) . . ?
N2 N1 W1 164.2(3) . . ?
N1 N2 B1 128.9(4) . . ?
C23 P1 C33A 108.0(3) . . ?
C23 P1 C17A 108.4(3) . . ?
C33A P1 C17A 101.5(3) . . ?
C23 P1 C33B 84.9(7) . . ?
C23 P1 C17B 88.0(5) . . ?
C33B P1 C17B 119.6(8) . . ?
C23 P1 W1 119.74(15) . . ?
C33A P1 W1 113.46(19) . . ?
C17A P1 W1 104.03(19) . . ?
C33B P1 W1 121.4(6) . . ?
C17B P1 W1 114.0(5) . . ?
C20B P2 C5 109.9(5) . . ?
C22A P2 C5 109.5(2) . . ?
C22A P2 C20A 105.3(3) . . ?
C5 P2 C20A 99.3(2) . . ?
C20B P2 C22B 93.1(6) . . ?
C5 P2 C22B 90.3(4) . . ?
C20B P2 W1 128.7(4) . . ?
C22A P2 W1 108.65(19) . . ?
C5 P2 W1 117.75(13) . . ?
C20A P2 W1 115.48(19) . . ?
C22B P2 W1 104.1(4) . . ?
C38 P3 C34 104.67(19) . . ?
C38 P3 C3 102.22(18) . . ?
C34 P3 C3 100.59(18) . . ?
C38 P3 W1 116.66(13) . . ?
C34 P3 W1 121.40(13) . . ?
C3 P3 W1 108.54(13) . . ?
C27 P4 C4 104.27(19) . . ?
C27 P4 C39 104.0(2) . . ?
C4 P4 C39 100.62(19) . . ?
C27 P4 W1 122.24(13) . . ?
C4 P4 W1 114.56(15) . . ?
C39 P4 W1 108.62(13) . . ?
N1 W1 P3 87.21(10) . . ?
N1 W1 P1 93.48(11) . . ?
P3 W1 P1 100.14(3) . . ?
N1 W1 P4 90.63(11) . . ?
P3 W1 P4 80.03(3) . . ?
P1 W1 P4 175.89(3) . . ?
N1 W1 P2 101.13(10) . . ?
P3 W1 P2 171.65(3) . . ?
P1 W1 P2 79.97(4) . . ?
P4 W1 P2 99.26(4) . . ?
N1 W1 Cl1 173.12(10) . . ?
P3 W1 Cl1 86.43(3) . . ?
P1 W1 Cl1 90.21(3) . . ?
P4 W1 Cl1 85.70(3) . . ?
P2 W1 Cl1 85.22(3) . . ?
N2 B1 C29 117.6(4) . . ?
N2 B1 C32 125.5(4) . . ?
C29 B1 C32 116.9(3) . . ?

_refine_diff_density_max         1.572
_refine_diff_density_min         -1.219
_refine_diff_density_rms         0.098



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

data_Amal110920
_database_code_depnum_ccdc_archive 'CCDC 2114365'
loop_
_audit_author_name
_audit_author_address
'Laure Vendier'
;Laboratoire de Chimie de Coordination, CNRS Toulouse
France
;
_audit_update_record             
;
2021-10-07 deposited with the CCDC.	2021-12-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C64 H48 B Cl F10 N2 P4 Tl W, C32 H12 B F24, 1.5(C6 H6)'
_chemical_formula_sum            'C105 H69 B2 Cl F34 N2 P4 Tl W'
_chemical_formula_weight         2573.80

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
W W -0.8490 6.8722 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 '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'
Tl Tl -2.8358 9.6688 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   16.7376(8)
_cell_length_b                   17.7790(11)
_cell_length_c                   20.2892(17)
_cell_angle_alpha                93.001(5)
_cell_angle_beta                 96.278(6)
_cell_angle_gamma                92.960(4)
_cell_volume                     5983.2(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    110(2)
_cell_measurement_reflns_used    9956
_cell_measurement_theta_min      2.67
_cell_measurement_theta_max      23.38

_exptl_crystal_description       platelet
_exptl_crystal_colour            yellow
_exptl_crystal_size_min          0.020
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_max          0.150
_exptl_crystal_density_diffrn    1.429
_exptl_crystal_F_000             2522

_exptl_absorpt_coefficient_mu    2.476
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_absorpt_correction_T_min  0.86
_exptl_absorpt_correction_T_max  0.95

_diffrn_ambient_temperature      110(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_device_type  'Bruker Kappa Apex2'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_measurement_method       'φ & ω scans'
_diffrn_reflns_number            72708
_diffrn_reflns_av_unetI/netI     0.0937
_diffrn_reflns_av_R_equivalents  0.0823
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.896
_diffrn_reflns_theta_max         25.025
_diffrn_reflns_theta_full        25.025
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.991
_reflns_number_total             20934
_reflns_number_gt                14146
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0758P)²+4.9242P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         20934
_refine_ls_number_parameters     1329
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0889
_refine_ls_R_factor_gt           0.0517
_refine_ls_wR_factor_ref         0.1479
_refine_ls_wR_factor_gt          0.1284
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_restrained_S_all      1.012
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.1668(5) 0.0601(4) 0.3653(4) 0.0376(19) Uani 1 1 d . . . . .
H1 H 0.206172 0.027927 0.351386 0.045 Uiso 1 1 calc R U . . .
C2 C 0.9371(4) 0.5065(4) 0.2860(3) 0.0239(16) Uani 1 1 d . . . . .
C10 C 0.2489(4) 0.2947(4) 0.3367(3) 0.0268(16) Uani 1 1 d . . . . .
H10 H 0.198809 0.310636 0.317357 0.032 Uiso 1 1 calc R U . . .
C11 C 0.3713(4) 0.3244(5) 0.4089(4) 0.0332(18) Uani 1 1 d . . . . .
H11 H 0.404914 0.358953 0.438293 0.040 Uiso 1 1 calc R U . . .
C12 C 0.0249(4) 0.4533(5) 0.4486(4) 0.0325(18) Uani 1 1 d . . . . .
H12 H 0.041892 0.421701 0.414165 0.039 Uiso 1 1 calc R U . . .
C13 C 0.5816(4) 0.3738(4) 0.2140(4) 0.0276(17) Uani 1 1 d . . . . .
C14 C 0.1723(4) 0.2614(4) 0.1869(3) 0.0285(17) Uani 1 1 d . . . . .
H14 H 0.225740 0.282475 0.198020 0.034 Uiso 1 1 calc R U . . .
C15 C -0.0424(4) 0.4328(4) 0.4796(4) 0.0331(18) Uani 1 1 d . . . . .
H15 H -0.072345 0.386725 0.465870 0.040 Uiso 1 1 calc R U . . .
C17 C 0.3257(5) 0.1094(4) 0.2150(4) 0.038(2) Uani 1 1 d . . . . .
H17 H 0.354601 0.156095 0.228240 0.046 Uiso 1 1 calc R U . . .
C18 C 0.2736(4) 0.4225(5) 0.3902(4) 0.0333(18) Uani 1 1 d . . . . .
C19 C 0.0523(5) 0.1527(4) 0.4101(4) 0.0366(19) Uani 1 1 d . . . . .
C20 C -0.0101(7) 0.2015(5) 0.4295(5) 0.064(3) Uani 1 1 d . . . . .
C21 C 0.2701(4) 0.2210(4) 0.3219(4) 0.0320(18) Uani 1 1 d . . . . .
C22 C 0.1522(5) 0.1269(4) 0.3333(4) 0.0334(18) Uani 1 1 d . . . . .
C23 C 0.5749(5) 0.3997(4) 0.1506(4) 0.0355(19) Uani 1 1 d . . . . .
C24 C 0.6357(4) 0.6133(5) 0.3868(4) 0.037(2) Uani 1 1 d . . . . .
C25 C 1.0197(5) 0.3767(5) 0.2629(4) 0.046(2) Uani 1 1 d . . . . .
H25 H 1.048074 0.332685 0.255360 0.055 Uiso 1 1 calc R U . . .
C26 C 0.4731(5) 0.2267(5) 0.4277(5) 0.048(2) Uani 1 1 d . . . . .
C27 C 0.9796(4) 0.7013(4) 0.2563(4) 0.0252(16) Uani 1 1 d . . . . .
H27 H 0.949370 0.687739 0.214615 0.030 Uiso 1 1 calc R U . . .
C28 C 0.3599(6) 0.0563(5) 0.1743(5) 0.052(2) Uani 1 1 d . . . . .
C29 C 0.9687(8) 0.7339(7) 0.0715(4) 0.079(4) Uani 1 1 d . . . . .
H29 H 0.977359 0.784522 0.059874 0.095 Uiso 1 1 calc R U . . .
C30 C 1.0663(4) 0.7439(4) 0.3785(4) 0.0364(19) Uani 1 1 d . . . . .
H30 H 1.095933 0.758684 0.420221 0.044 Uiso 1 1 calc R U . . .
C31 C 0.5864(7) 0.8631(9) 0.1596(11) 0.138(8) Uani 1 1 d . . . . .
H31 H 0.605797 0.902339 0.134429 0.166 Uiso 1 1 calc R U . . .
C32 C 0.7089(5) 0.6309(5) 0.0689(4) 0.046(2) Uani 1 1 d . . . . .
H32A H 0.723512 0.685510 0.068070 0.055 Uiso 1 1 calc R U . . .
H32B H 0.710340 0.608263 0.023450 0.055 Uiso 1 1 calc R U . . .
C33 C 0.9471(5) 0.5856(6) 0.1014(4) 0.054(3) Uani 1 1 d . . . . .
H33 H 0.939755 0.534007 0.110437 0.065 Uiso 1 1 calc R U . . .
C34 C 0.4642(5) 0.5780(5) 0.1304(5) 0.0565(15) Uani 1 1 d . . . . .
H34 H 0.469687 0.601283 0.089871 0.068 Uiso 1 1 calc R U . . .
C35 C 0.8096(4) 0.4354(5) 0.1329(4) 0.0371(19) Uani 1 1 d . . . . .
H35 H 0.818668 0.446719 0.179451 0.045 Uiso 1 1 calc R U . . .
C36 C 0.8042(5) 0.3458(5) 0.0415(4) 0.051(2) Uani 1 1 d . . . . .
H36 H 0.809245 0.295701 0.024320 0.061 Uiso 1 1 calc R U . . .
C37 C 0.6358(6) 0.5360(5) 0.3983(4) 0.051(2) Uani 1 1 d . . . . .
H37 H 0.682539 0.509176 0.392900 0.061 Uiso 1 1 calc R U . . .
C38 C 0.2445(7) -0.0269(5) 0.1751(5) 0.074(4) Uani 1 1 d . . . . .
C39 C 0.5000(5) 0.6150(8) 0.4152(4) 0.070(4) Uani 1 1 d . . . . .
H39 H 0.453927 0.641928 0.422671 0.084 Uiso 1 1 calc R U . . .
C41 C 0.4960(6) 0.8161(6) 0.2424(7) 0.086(4) Uani 1 1 d . . . . .
H41 H 0.457072 0.825348 0.272161 0.103 Uiso 1 1 calc R U . . .
C43 C 0.5304(10) 0.8756(7) 0.2071(9) 0.120(6) Uani 1 1 d . . . . .
H43 H 0.515334 0.925663 0.215759 0.144 Uiso 1 1 calc R U . . .
C44 C 0.8741(10) 0.0166(6) 0.2976(6) 0.089(4) Uani 1 1 d D . . . .
H44 H 0.861984 0.050800 0.332164 0.106 Uiso 1 1 calc R U . . .
C45 C 0.9651(7) -0.0489(6) 0.2369(6) 0.069(3) Uani 1 1 d . . . . .
H45 H 1.018836 -0.058952 0.229973 0.082 Uiso 1 1 calc R U . . .
C46 C 0.6797(6) 0.8827(6) 0.3582(6) 0.068(3) Uani 1 1 d . . . . .
H46 H 0.659666 0.917428 0.327325 0.082 Uiso 1 1 calc R U . . .
C110 C 0.9428(5) 0.3700(4) 0.2817(4) 0.038(2) Uani 1 1 d . . . . .
H110 H 0.917756 0.321673 0.286367 0.046 Uiso 1 1 calc R U . . .
C112 C 0.0945(5) 0.1708(4) 0.3572(4) 0.0358(19) Uani 1 1 d . . . . .
H112 H 0.083008 0.216143 0.336167 0.043 Uiso 1 1 calc R U . . .
C113 C 0.1513(4) 0.3613(5) 0.1065(4) 0.0321(18) Uani 1 1 d . . . . .
C114 C 0.5119(4) 0.3352(4) 0.2298(4) 0.038(2) Uani 1 1 d . . . . .
C115 C 0.1467(4) 0.1991(4) 0.2200(3) 0.0285(17) Uani 1 1 d . . . . .
C116 C 0.1228(5) 0.0405(4) 0.4186(4) 0.042(2) Uani 1 1 d . . . . .
C117 C 0.3946(4) 0.2513(5) 0.3954(4) 0.0339(18) Uani 1 1 d . . . . .
C118 C 0.0684(4) 0.1690(4) 0.1991(4) 0.0304(17) Uani 1 1 d . . . . .
H118 H 0.049179 0.125725 0.219338 0.036 Uiso 1 1 calc R U . . .
C119 C 0.0441(4) 0.2628(4) 0.1192(4) 0.0308(17) Uani 1 1 d . . . . .
H119 H 0.009632 0.284269 0.085860 0.037 Uiso 1 1 calc R U . . .
C120 C 0.4433(4) 0.3248(5) 0.1876(5) 0.040(2) Uani 1 1 d . . . . .
C121 C 0.7283(5) 0.3199(5) 0.3704(4) 0.0377(19) Uani 1 1 d . . . . .
C122 C 0.0674(5) 0.0876(5) 0.4405(4) 0.041(2) Uani 1 1 d . . . . .
H122 H 0.039498 0.074758 0.477081 0.050 Uiso 1 1 calc R U . . .
C123 C 0.0182(4) 0.1997(4) 0.1504(4) 0.0348(19) Uani 1 1 d . . . . .
C124 C 0.4996(6) 0.5381(7) 0.4239(5) 0.069(3) Uani 1 1 d . . . . .
H124 H 0.451940 0.512201 0.434364 0.083 Uiso 1 1 calc R U . . .
C125 C 0.4397(4) 0.3517(5) 0.1250(5) 0.046(2) Uani 1 1 d . . . . .
C126 C 0.7839(5) 0.4029(5) -0.0022(4) 0.046(2) Uani 1 1 d . . . . .
H126 H 0.773977 0.391310 -0.048712 0.055 Uiso 1 1 calc R U . . .
C210 C 0.7368(5) 0.7777(6) 0.4485(5) 0.059(3) Uani 1 1 d . . . . .
H210 H 0.755205 0.743357 0.480356 0.071 Uiso 1 1 calc R U . . .
C211 C 0.8603(4) 0.5724(5) 0.3877(4) 0.036(2) Uani 1 1 d . . . . .
H21A H 0.831222 0.522507 0.387723 0.043 Uiso 1 1 calc R U . . .
H21B H 0.911692 0.571242 0.416667 0.043 Uiso 1 1 calc R U . . .
C212 C 0.8110(5) 0.6314(5) 0.4150(4) 0.048(2) Uani 1 1 d . . . . .
H21C H 0.845643 0.677857 0.427386 0.057 Uiso 1 1 calc R U . . .
H21D H 0.790502 0.613814 0.455864 0.057 Uiso 1 1 calc R U . . .
C213 C 0.9025(5) 0.4351(5) 0.2936(4) 0.039(2) Uani 1 1 d . . . . .
H213 H 0.850020 0.430615 0.307225 0.047 Uiso 1 1 calc R U . . .
C214 C 0.8885(6) 0.7060(6) 0.0866(4) 0.055(3) Uani 1 1 d . . . . .
H214 H 0.844508 0.737772 0.086238 0.066 Uiso 1 1 calc R U . . .
C215 C 1.0837(4) 0.7786(4) 0.3217(4) 0.0366(19) Uani 1 1 d . . . . .
H215 H 1.125100 0.817667 0.324807 0.044 Uiso 1 1 calc R U . . .
C217 C 0.5690(4) 0.6537(5) 0.3952(4) 0.040(2) Uani 1 1 d . . . . .
H217 H 0.569198 0.706028 0.387840 0.048 Uiso 1 1 calc R U . . .
C218 C 1.0551(5) 0.4460(5) 0.2550(4) 0.044(2) Uani 1 1 d . . . . .
H218 H 1.107885 0.449817 0.242015 0.053 Uiso 1 1 calc R U . . .
C219 C 0.6887(4) 0.3137(5) 0.3061(4) 0.0334(18) Uani 1 1 d . . . . .
C220 C 1.0051(4) 0.6870(4) 0.3739(4) 0.0302(17) Uani 1 1 d . . . . .
H220 H 0.992911 0.662957 0.412618 0.036 Uiso 1 1 calc R U . . .
C221 C 0.7500(5) 0.2604(6) 0.4056(5) 0.049(2) Uani 1 1 d . . . . .
C222 C 0.9613(4) 0.6651(4) 0.3122(3) 0.0238(16) Uani 1 1 d . . . . .
C223 C 0.4410(5) 0.5096(5) 0.2475(5) 0.051(2) Uani 1 1 d . . . . .
H223 H 0.434669 0.486406 0.287860 0.061 Uiso 1 1 calc R U . . .
C224 C 0.3884(5) 0.5367(5) 0.1415(5) 0.0565(15) Uani 1 1 d . . . . .
H224 H 0.345258 0.530904 0.106783 0.068 Uiso 1 1 calc R U . . .
C225 C 0.5155(4) 0.5459(5) 0.2391(4) 0.041(2) Uani 1 1 d . . . . .
H225 H 0.558622 0.545958 0.273733 0.049 Uiso 1 1 calc R U . . .
C226 C 0.3443(5) 0.2008(5) 0.3537(4) 0.0367(19) Uani 1 1 d . . . . .
H226 H 0.360372 0.150873 0.346381 0.044 Uiso 1 1 calc R U . . .
C310 C 0.6742(5) 0.2390(5) 0.2804(5) 0.051(2) Uani 1 1 d . . . . .
C311 C 0.6095(6) 0.7925(7) 0.1532(7) 0.089(4) Uani 1 1 d . . . . .
H311 H 0.647966 0.782691 0.123200 0.106 Uiso 1 1 calc R U . . .
C312 C 0.7318(5) 0.1899(6) 0.3800(6) 0.065(3) Uani 1 1 d . . . . .
C313 C 0.7268(6) 0.8558(7) 0.4685(5) 0.064(3) Uani 1 1 d . . . . .
H313 H 0.739657 0.873186 0.513697 0.077 Uiso 1 1 calc R U . . .
C314 C 0.9525(7) 0.0016(6) 0.2878(5) 0.065(3) Uani 1 1 d . . . . .
H314 H 0.996628 0.025816 0.315709 0.078 Uiso 1 1 calc R U . . .
C316 C 0.1977(12) -0.0998(11) 0.1522(10) 0.127(6) Uiso 1 1 d . . . . .
C318 C 0.6946(6) 0.1789(5) 0.3164(6) 0.064(3) Uani 1 1 d . . . . .
C321 C 0.6990(6) 0.9044(7) 0.4226(7) 0.072(3) Uani 1 1 d . . . . .
H321 H 0.693158 0.955438 0.436689 0.086 Uiso 1 1 calc R U . . .
C322 C 0.6900(5) 0.8062(5) 0.3369(5) 0.051(2) Uani 1 1 d . . . . .
H322 H 0.676981 0.790331 0.291403 0.061 Uiso 1 1 calc R U . . .
C323 C 0.5229(5) 0.7437(5) 0.2305(5) 0.056(3) Uani 1 1 d . . . . .
H323 H 0.501226 0.702307 0.251915 0.068 Uiso 1 1 calc R U . . .
C324 C 0.4430(7) 0.0759(6) 0.1551(6) 0.066(3) Uani 1 1 d . . . . .
C325 C 0.9069(11) -0.0832(7) 0.1983(7) 0.083(4) Uani 1 1 d . . . . .
H325 H 0.919283 -0.119777 0.165644 0.100 Uiso 1 1 calc R U . . .
C326 C 0.5812(4) 0.7317(5) 0.1874(5) 0.047(2) Uani 1 1 d . . . . .
C966 C 0.8362(13) -0.0707(8) 0.2018(8) 0.115(7) Uani 1 1 d . . . . .
H966 H 0.795740 -0.093903 0.169531 0.137 Uiso 1 1 calc R U . . .
C969 C 0.8139(7) -0.0220(8) 0.2533(9) 0.106(6) Uani 1 1 d D . . . .
H969 H 0.758700 -0.015627 0.257703 0.127 Uiso 1 1 calc R U . . .
C970 C 0.3795(5) 0.5070(5) 0.2006(5) 0.0565(15) Uani 1 1 d . . . . .
H970 H 0.329029 0.484217 0.208341 0.068 Uiso 1 1 calc R U . . .
C971 C 0.6282(5) 0.6220(8) 0.0858(4) 0.076(4) Uani 1 1 d . . . . .
H97A H 0.606382 0.570179 0.071451 0.091 Uiso 1 1 calc R U . . .
H97B H 0.594552 0.657533 0.060816 0.091 Uiso 1 1 calc R U . . .
C972 C 0.5681(7) 0.4987(6) 0.4176(5) 0.068(3) Uani 1 1 d . . . . .
H972 H 0.568549 0.446704 0.426288 0.081 Uiso 1 1 calc R U . . .
C973 C 0.5276(4) 0.5816(5) 0.1815(4) 0.044(2) Uani 1 1 d . . . . .
C974 C 0.1358(7) -0.0309(6) 0.4509(5) 0.065(3) Uani 1 1 d . . . . .
C975 C 1.0225(6) 0.6131(8) 0.0888(6) 0.074(3) Uani 1 1 d . . . . .
H975 H 1.066331 0.581103 0.090328 0.089 Uiso 1 1 calc R U . . .
C976 C 0.7189(4) 0.7540(5) 0.3820(4) 0.042(2) Uani 1 1 d . . . . .
C977 C 1.0326(7) 0.6846(9) 0.0746(5) 0.081(4) Uani 1 1 d . . . . .
H977 H 1.084491 0.703358 0.066113 0.097 Uiso 1 1 calc R U . . .
C978 C 0.3215(7) -0.0122(6) 0.1540(5) 0.071(3) Uani 1 1 d . . . . .
H978 H 0.345340 -0.048103 0.127095 0.085 Uiso 1 1 calc R U . . .
C979 C 0.8808(5) 0.6316(5) 0.1012(4) 0.039(2) Uani 1 1 d . . . . .
C980 C 0.7788(5) 0.4749(5) 0.0232(4) 0.039(2) Uani 1 1 d . . . . .
H980 H 0.767594 0.513618 -0.006454 0.047 Uiso 1 1 calc R U . . .
C981 C -0.0664(6) 0.1671(5) 0.1331(5) 0.054(2) Uani 1 1 d . . . . .
C982 C 1.0413(4) 0.7571(4) 0.2604(4) 0.0325(18) Uani 1 1 d . . . . .
H982 H 1.054462 0.780409 0.221601 0.039 Uiso 1 1 calc R U . . .
C983 C 0.1219(4) 0.2937(4) 0.1380(4) 0.0304(17) Uani 1 1 d . . . . .
C984 C 0.8166(5) 0.3625(5) 0.1080(4) 0.042(2) Uani 1 1 d . . . . .
H984 H 0.830050 0.324095 0.137377 0.050 Uiso 1 1 calc R U . . .
C985 C 0.2121(6) 0.0249(5) 0.2150(4) 0.052(2) Uani 1 1 d . . . . .
H985 H 0.160757 0.012807 0.228845 0.062 Uiso 1 1 calc R U . . .
C986 C 0.7893(4) 0.4931(4) 0.0901(4) 0.0301(18) Uani 1 1 d . . . . .
C987 C 0.5057(5) 0.3898(5) 0.1064(4) 0.039(2) Uani 1 1 d . . . . .
C988 C 0.2992(4) 0.3451(4) 0.3790(3) 0.0269(16) Uani 1 1 d . . . . .
C990 C 1.0147(4) 0.5113(4) 0.2658(4) 0.0325(18) Uani 1 1 d . . . . .
H990 H 1.039647 0.559132 0.259354 0.039 Uiso 1 1 calc R U . . .
C991 C 0.2505(5) 0.0947(4) 0.2364(4) 0.0360(19) Uani 1 1 d . . . . .
C993 C 0.0662(4) 0.5211(5) 0.4696(4) 0.036(2) Uani 1 1 d . . . . .
H993 H 0.112048 0.536582 0.448782 0.044 Uiso 1 1 calc R U . . .
N1 N 0.7194(3) 0.5153(3) 0.2568(3) 0.0224(13) Uani 1 1 d . . . . .
N2 N 0.7110(3) 0.4482(3) 0.2748(3) 0.0257(14) Uani 1 1 d . . . . .
F1 F 0.3714(3) 0.3423(3) 0.0835(3) 0.0687(16) Uani 1 1 d . . . . .
F2 F 0.5112(2) 0.3091(3) 0.2915(2) 0.0461(12) Uani 1 1 d . . . . .
F3 F 0.7458(3) 0.3891(3) 0.4016(2) 0.0563(13) Uani 1 1 d . . . . .
F4 F 0.1986(3) 0.3439(3) 0.0593(2) 0.0576(14) Uani 1 1 d . . . . .
F5 F 0.5032(3) 0.4178(3) 0.0463(2) 0.0571(14) Uani 1 1 d . . . . .
F6 F -0.0699(3) 0.0905(3) 0.1323(3) 0.0636(15) Uani 1 1 d . . . . .
F7 F 0.5281(3) 0.2843(3) 0.4402(3) 0.0602(14) Uani 1 1 d . . . . .
F8 F -0.0995(3) 0.1846(3) 0.0737(3) 0.0732(17) Uani 1 1 d . . . . .
F9 F -0.1152(3) 0.1887(3) 0.1768(3) 0.0736(17) Uani 1 1 d . . . . .
F10 F 0.5045(3) 0.1741(3) 0.3903(3) 0.0653(15) Uani 1 1 d . . . . .
F11 F 0.3767(2) 0.2902(3) 0.2070(3) 0.0620(15) Uani 1 1 d . . . . .
F13 F 0.0927(3) 0.4004(3) 0.0779(3) 0.0630(15) Uani 1 1 d . . . . .
F14 F 0.3056(3) 0.4556(3) 0.4477(3) 0.0670(16) Uani 1 1 d . . . . .
F15 F 0.2953(4) 0.4678(3) 0.3443(3) 0.085(2) Uani 1 1 d . . . . .
F16 F 0.4601(4) 0.0310(4) 0.1047(4) 0.097(2) Uani 1 1 d . . . . .
F17 F 0.4517(4) 0.1468(3) 0.1388(4) 0.095(2) Uani 1 1 d . . . . .
F18 F 0.4993(4) 0.0676(4) 0.2058(4) 0.098(2) Uani 1 1 d . . . . .
F19 F 0.2022(6) -0.0621(4) 0.4399(4) 0.148(4) Uani 1 1 d . . . . .
F20 F 0.7539(4) 0.1293(3) 0.4150(3) 0.088(2) Uani 1 1 d . . . . .
F21 F 0.6372(4) 0.2256(3) 0.2186(3) 0.086(2) Uani 1 1 d . . . . .
F22 F 0.1964(3) 0.4273(3) 0.3892(4) 0.092(2) Uani 1 1 d . . . . .
F23 F -0.0351(8) 0.2484(6) 0.3927(5) 0.240(8) Uani 1 1 d . . . . .
F24 F 0.6775(5) 0.1077(3) 0.2889(4) 0.119(3) Uani 1 1 d . . . . .
F111 F 0.0736(6) -0.0829(3) 0.4294(3) 0.101(2) Uani 1 1 d . . . . .
F216 F 0.1857(10) -0.1394(6) 0.2003(6) 0.203(7) Uani 1 1 d . . . . .
F320 F 0.0256(7) 0.2524(7) 0.4760(6) 0.166(4) Uiso 1 1 d . . . . .
F968 F 0.1171(9) -0.0884(9) 0.1349(10) 0.296(12) Uani 1 1 d . . . . .
F989 F 0.1349(3) -0.0256(3) 0.5160(3) 0.0644(15) Uani 1 1 d . . . . .
F992 F -0.0642(5) 0.1741(4) 0.4585(5) 0.140(4) Uani 1 1 d . . . . .
F994 F 0.2179(5) -0.1344(4) 0.1010(5) 0.146(4) Uani 1 1 d . . . . .
F996 F 0.4655(3) 0.1978(3) 0.4866(3) 0.0715(17) Uani 1 1 d . . . . .
F997 F 0.7902(4) 0.2716(3) 0.4684(3) 0.0794(18) Uani 1 1 d . . . . .
F998 F 0.1972(3) 0.4102(3) 0.1492(2) 0.0454(12) Uani 1 1 d . . . . .
F999 F 0.6373(2) 0.4396(3) 0.1305(2) 0.0390(11) Uani 1 1 d . . . . .
P1 P 0.78534(10) 0.58883(11) 0.12487(9) 0.0249(4) Uani 1 1 d . . . . .
P2 P 0.61966(10) 0.63879(14) 0.17642(9) 0.0366(5) Uani 1 1 d . . . . .
P3 P 0.88148(9) 0.58978(10) 0.30327(9) 0.0212(4) Uani 1 1 d . . . . .
P4 P 0.72409(10) 0.65407(12) 0.35520(9) 0.0293(5) Uani 1 1 d . . . . .
Cl1 Cl 0.79384(10) 0.74264(10) 0.22074(9) 0.0302(4) Uani 1 1 d . . . . .
W1 W 0.74915(2) 0.61019(2) 0.24094(2) 0.02107(9) Uani 1 1 d . . . . .
Tl1 Tl 0.88496(2) 0.83328(2) 0.33126(2) 0.03552(10) Uani 1 1 d . . . . .
B1 B 0.6608(5) 0.3846(5) 0.2647(4) 0.029(2) Uani 1 1 d . . . . .
B2 B 0.2058(5) 0.1595(5) 0.2772(4) 0.033(2) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C22 1.403(10) . ?
C1 C116 1.421(10) . ?
C2 C213 1.392(10) . ?
C2 C990 1.404(9) . ?
C2 P3 1.827(7) . ?
C10 C988 1.389(10) . ?
C10 C21 1.401(10) . ?
C11 C988 1.368(10) . ?
C11 C117 1.397(11) . ?
C12 C15 1.390(10) . ?
C12 C993 1.383(11) . ?
C13 C23 1.384(10) . ?
C13 C114 1.400(10) . ?
C13 B1 1.582(11) . ?
C14 C983 1.398(10) . ?
C14 C115 1.397(9) . ?
C15 C993 1.390(11) 2_566 ?
C17 C991 1.392(10) . ?
C17 C28 1.406(12) . ?
C18 F22 1.297(8) . ?
C18 F14 1.325(9) . ?
C18 F15 1.330(8) . ?
C18 C988 1.476(11) . ?
C19 C122 1.361(11) . ?
C19 C112 1.389(10) . ?
C19 C20 1.464(12) . ?
C20 F23 1.208(12) . ?
C20 F992 1.226(10) . ?
C20 F320 1.342(13) . ?
C21 C226 1.408(10) . ?
C21 B2 1.655(12) . ?
C22 C112 1.386(10) . ?
C22 B2 1.637(10) . ?
C23 F999 1.345(8) . ?
C23 C987 1.382(11) . ?
C24 C217 1.379(10) . ?
C24 C37 1.406(12) . ?
C24 P4 1.809(8) . ?
C25 C218 1.365(12) . ?
C25 C110 1.383(12) . ?
C26 F7 1.337(10) . ?
C26 F10 1.338(10) . ?
C26 F996 1.340(9) . ?
C26 C117 1.499(11) . ?
C27 C982 1.388(9) . ?
C27 C222 1.387(9) . ?
C28 C978 1.368(13) . ?
C28 C324 1.514(13) . ?
C29 C977 1.417(16) . ?
C29 C214 1.477(14) . ?
C30 C220 1.394(10) . ?
C30 C215 1.387(11) . ?
C31 C311 1.337(18) . ?
C31 C43 1.43(2) . ?
C32 C971 1.433(11) . ?
C32 P1 1.832(8) . ?
C33 C975 1.383(12) . ?
C33 C979 1.412(12) . ?
C34 C973 1.398(11) . ?
C34 C224 1.479(13) . ?
C35 C984 1.381(11) . ?
C35 C986 1.410(10) . ?
C36 C984 1.357(12) . ?
C36 C126 1.413(12) . ?
C37 C972 1.387(12) . ?
C38 C985 1.367(12) . ?
C38 C978 1.419(13) . ?
C38 C316 1.50(2) . ?
C39 C124 1.387(15) . ?
C39 C217 1.422(12) . ?
C41 C323 1.405(13) . ?
C41 C43 1.439(19) . ?
C44 C314 1.385(16) . ?
C44 C969 1.401(9) . ?
C45 C325 1.287(16) . ?
C45 C314 1.374(15) . ?
C46 C321 1.343(15) . ?
C46 C322 1.430(13) . ?
C110 C213 1.393(11) . ?
C113 F13 1.332(8) . ?
C113 F998 1.342(8) . ?
C113 F4 1.341(8) . ?
C113 C983 1.478(10) . ?
C114 C120 1.354(11) . ?
C114 F2 1.357(9) . ?
C115 C118 1.401(10) . ?
C115 B2 1.651(11) . ?
C116 C122 1.376(11) . ?
C116 C974 1.475(12) . ?
C117 C226 1.384(11) . ?
C118 C123 1.379(10) . ?
C119 C123 1.389(10) . ?
C119 C983 1.391(10) . ?
C120 F11 1.351(8) . ?
C120 C125 1.377(12) . ?
C121 C221 1.350(11) . ?
C121 F3 1.357(9) . ?
C121 C219 1.392(11) . ?
C123 C981 1.500(11) . ?
C124 C972 1.389(14) . ?
C125 F1 1.342(9) . ?
C125 C987 1.365(11) . ?
C126 C980 1.366(12) . ?
C210 C976 1.389(12) . ?
C210 C313 1.449(14) . ?
C211 C212 1.488(11) . ?
C211 P3 1.825(7) . ?
C212 P4 1.864(8) . ?
C214 C979 1.373(12) . ?
C215 C982 1.387(10) . ?
C218 C990 1.392(10) . ?
C219 C310 1.400(11) . ?
C219 B1 1.613(11) . ?
C220 C222 1.406(10) . ?
C221 C312 1.339(13) . ?
C221 F997 1.374(10) . ?
C222 P3 1.830(7) . ?
C223 C970 1.319(12) . ?
C223 C225 1.406(11) . ?
C224 C970 1.355(13) . ?
C225 C973 1.388(12) . ?
C310 F21 1.339(10) . ?
C310 C318 1.362(13) . ?
C311 C326 1.404(12) . ?
C312 C318 1.370(15) . ?
C312 F20 1.366(11) . ?
C313 C321 1.365(15) . ?
C316 F216 1.261(19) . ?
C316 F994 1.266(18) . ?
C316 F968 1.38(2) . ?
C318 F24 1.360(11) . ?
C322 C976 1.403(12) . ?
C323 C326 1.395(12) . ?
C324 F18 1.337(13) . ?
C324 F17 1.325(11) . ?
C324 F16 1.330(11) . ?
C325 C966 1.22(2) . ?
C326 P2 1.816(9) . ?
C966 C969 1.41(2) . ?
C971 P2 1.870(9) . ?
C973 P2 1.817(9) . ?
C974 F19 1.303(12) . ?
C974 F989 1.321(10) . ?
C974 F111 1.375(13) . ?
C975 C977 1.325(16) . ?
C976 P4 1.839(9) . ?
C979 P1 1.856(7) . ?
C980 C986 1.368(10) . ?
C981 F8 1.330(10) . ?
C981 F9 1.326(11) . ?
C981 F6 1.358(10) . ?
C985 C991 1.394(11) . ?
C986 P1 1.815(8) . ?
C987 F5 1.340(9) . ?
C991 B2 1.643(12) . ?
N1 N2 1.272(8) . ?
N1 W1 1.789(6) . ?
N2 B1 1.366(10) . ?
P1 W1 2.5097(17) . ?
P2 W1 2.4966(18) . ?
P3 W1 2.4809(17) . ?
P4 W1 2.4933(18) . ?
Cl1 W1 2.5018(18) . ?
Cl1 Tl1 2.9276(19) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C22 C1 C116 120.0(7) . . ?
C213 C2 C990 117.8(7) . . ?
C213 C2 P3 119.5(5) . . ?
C990 C2 P3 122.7(6) . . ?
C988 C10 C21 121.8(7) . . ?
C988 C11 C117 118.7(7) . . ?
C15 C12 C993 117.7(7) . . ?
C23 C13 C114 114.0(7) . . ?
C23 C13 B1 124.1(6) . . ?
C114 C13 B1 122.0(7) . . ?
C983 C14 C115 122.0(7) . . ?
C12 C15 C993 120.7(7) . 2_566 ?
C991 C17 C28 121.3(8) . . ?
F22 C18 F14 105.8(6) . . ?
F22 C18 F15 105.3(7) . . ?
F14 C18 F15 105.2(7) . . ?
F22 C18 C988 114.4(6) . . ?
F14 C18 C988 113.2(7) . . ?
F15 C18 C988 112.1(6) . . ?
C122 C19 C112 118.9(7) . . ?
C122 C19 C20 121.5(7) . . ?
C112 C19 C20 119.6(7) . . ?
F23 C20 F992 110.9(12) . . ?
F23 C20 F320 94.2(10) . . ?
F992 C20 F320 101.1(9) . . ?
F23 C20 C19 119.8(8) . . ?
F992 C20 C19 118.6(8) . . ?
F320 C20 C19 107.1(10) . . ?
C10 C21 C226 115.9(7) . . ?
C10 C21 B2 120.9(7) . . ?
C226 C21 B2 122.8(7) . . ?
C112 C22 C1 116.3(7) . . ?
C112 C22 B2 119.2(7) . . ?
C1 C22 B2 124.0(7) . . ?
F999 C23 C13 119.4(6) . . ?
F999 C23 C987 116.7(7) . . ?
C13 C23 C987 123.8(7) . . ?
C217 C24 C37 121.0(7) . . ?
C217 C24 P4 122.5(7) . . ?
C37 C24 P4 116.4(6) . . ?
C218 C25 C110 120.5(8) . . ?
F7 C26 F10 107.3(7) . . ?
F7 C26 F996 105.7(8) . . ?
F10 C26 F996 107.0(7) . . ?
F7 C26 C117 111.9(7) . . ?
F10 C26 C117 112.4(8) . . ?
F996 C26 C117 112.1(7) . . ?
C982 C27 C222 121.0(7) . . ?
C978 C28 C17 122.1(8) . . ?
C978 C28 C324 120.1(8) . . ?
C17 C28 C324 117.7(8) . . ?
C977 C29 C214 119.4(10) . . ?
C220 C30 C215 119.5(7) . . ?
C311 C31 C43 115.4(13) . . ?
C971 C32 P1 115.3(6) . . ?
C975 C33 C979 122.3(10) . . ?
C973 C34 C224 117.6(9) . . ?
C984 C35 C986 120.9(8) . . ?
C984 C36 C126 119.9(8) . . ?
C972 C37 C24 120.3(9) . . ?
C985 C38 C978 120.6(9) . . ?
C985 C38 C316 120.0(11) . . ?
C978 C38 C316 119.4(11) . . ?
C124 C39 C217 120.3(9) . . ?
C323 C41 C43 116.4(12) . . ?
C31 C43 C41 123.2(11) . . ?
C314 C44 C969 115.7(11) . . ?
C325 C45 C314 122.5(12) . . ?
C321 C46 C322 118.7(12) . . ?
C25 C110 C213 119.1(8) . . ?
C22 C112 C19 124.0(7) . . ?
F13 C113 F998 106.2(6) . . ?
F13 C113 F4 106.4(6) . . ?
F998 C113 F4 104.5(6) . . ?
F13 C113 C983 113.6(6) . . ?
F998 C113 C983 113.3(6) . . ?
F4 C113 C983 112.1(7) . . ?
C120 C114 F2 117.7(7) . . ?
C120 C114 C13 123.5(8) . . ?
F2 C114 C13 118.8(7) . . ?
C14 C115 C118 115.9(7) . . ?
C14 C115 B2 122.8(6) . . ?
C118 C115 B2 121.3(6) . . ?
C122 C116 C1 120.6(7) . . ?
C122 C116 C974 119.1(7) . . ?
C1 C116 C974 120.3(8) . . ?
C226 C117 C11 120.2(7) . . ?
C226 C117 C26 119.8(8) . . ?
C11 C117 C26 120.0(7) . . ?
C123 C118 C115 122.7(7) . . ?
C123 C119 C983 118.4(7) . . ?
F11 C120 C114 120.6(8) . . ?
F11 C120 C125 119.1(7) . . ?
C114 C120 C125 120.3(7) . . ?
C221 C121 F3 116.2(8) . . ?
C221 C121 C219 124.1(8) . . ?
F3 C121 C219 119.7(7) . . ?
C19 C122 C116 120.3(7) . . ?
C119 C123 C118 120.5(7) . . ?
C119 C123 C981 119.6(7) . . ?
C118 C123 C981 119.9(7) . . ?
C39 C124 C972 120.7(9) . . ?
F1 C125 C120 120.3(7) . . ?
F1 C125 C987 120.5(8) . . ?
C120 C125 C987 119.2(7) . . ?
C980 C126 C36 119.2(8) . . ?
C976 C210 C313 118.8(10) . . ?
C212 C211 P3 112.0(5) . . ?
C211 C212 P4 112.9(6) . . ?
C2 C213 C110 121.7(7) . . ?
C979 C214 C29 116.4(10) . . ?
C982 C215 C30 120.9(7) . . ?
C24 C217 C39 118.3(9) . . ?
C25 C218 C990 120.8(8) . . ?
C121 C219 C310 113.4(7) . . ?
C121 C219 B1 124.2(7) . . ?
C310 C219 B1 122.4(7) . . ?
C30 C220 C222 120.2(7) . . ?
C312 C221 C121 120.3(9) . . ?
C312 C221 F997 119.3(9) . . ?
C121 C221 F997 120.3(9) . . ?
C27 C222 C220 119.0(6) . . ?
C27 C222 P3 119.1(5) . . ?
C220 C222 P3 121.9(5) . . ?
C970 C223 C225 121.7(10) . . ?
C970 C224 C34 121.0(9) . . ?
C973 C225 C223 121.6(8) . . ?
C117 C226 C21 122.2(7) . . ?
F21 C310 C318 118.3(9) . . ?
F21 C310 C219 119.2(8) . . ?
C318 C310 C219 122.5(9) . . ?
C31 C311 C326 125.0(13) . . ?
C221 C312 C318 119.1(9) . . ?
C221 C312 F20 120.9(10) . . ?
C318 C312 F20 119.9(10) . . ?
C321 C313 C210 120.2(10) . . ?
C44 C314 C45 118.7(11) . . ?
F216 C316 F994 116.3(17) . . ?
F216 C316 F968 94.9(17) . . ?
F994 C316 F968 103.4(16) . . ?
F216 C316 C38 111.5(16) . . ?
F994 C316 C38 116.7(15) . . ?
F968 C316 C38 111.3(15) . . ?
C310 C318 F24 119.6(10) . . ?
C310 C318 C312 120.4(9) . . ?
F24 C318 C312 119.9(9) . . ?
C46 C321 C313 122.3(12) . . ?
C976 C322 C46 121.3(10) . . ?
C326 C323 C41 120.7(10) . . ?
F18 C324 F17 106.4(9) . . ?
F18 C324 F16 106.9(9) . . ?
F17 C324 F16 108.6(9) . . ?
F18 C324 C28 110.7(9) . . ?
F17 C324 C28 112.4(9) . . ?
F16 C324 C28 111.6(9) . . ?
C966 C325 C45 122.7(15) . . ?
C323 C326 C311 119.0(9) . . ?
C323 C326 P2 120.1(6) . . ?
C311 C326 P2 120.9(8) . . ?
C325 C966 C969 120.9(14) . . ?
C966 C969 C44 119.3(12) . . ?
C223 C970 C224 120.0(9) . . ?
C32 C971 P2 113.8(7) . . ?
C37 C972 C124 119.3(10) . . ?
C34 C973 C225 118.0(8) . . ?
C34 C973 P2 121.1(8) . . ?
C225 C973 P2 120.6(6) . . ?
F19 C974 F989 106.6(9) . . ?
F19 C974 F111 106.9(10) . . ?
F989 C974 F111 103.6(8) . . ?
F19 C974 C116 114.8(8) . . ?
F989 C974 C116 114.1(9) . . ?
F111 C974 C116 110.0(9) . . ?
C977 C975 C33 119.1(11) . . ?
C210 C976 C322 118.7(9) . . ?
C210 C976 P4 120.3(8) . . ?
C322 C976 P4 120.8(7) . . ?
C975 C977 C29 122.1(11) . . ?
C28 C978 C38 116.8(9) . . ?
C214 C979 C33 120.6(8) . . ?
C214 C979 P1 121.8(7) . . ?
C33 C979 P1 117.5(7) . . ?
C986 C980 C126 122.0(8) . . ?
F8 C981 F9 107.1(8) . . ?
F8 C981 F6 106.3(7) . . ?
F9 C981 F6 105.4(7) . . ?
F8 C981 C123 113.4(7) . . ?
F9 C981 C123 112.7(8) . . ?
F6 C981 C123 111.5(8) . . ?
C215 C982 C27 119.4(7) . . ?
C14 C983 C119 120.4(7) . . ?
C14 C983 C113 119.6(6) . . ?
C119 C983 C113 120.0(7) . . ?
C36 C984 C35 120.0(8) . . ?
C38 C985 C991 123.3(8) . . ?
C980 C986 C35 117.8(7) . . ?
C980 C986 P1 122.8(6) . . ?
C35 C986 P1 119.2(6) . . ?
F5 C987 C125 120.3(7) . . ?
F5 C987 C23 120.5(7) . . ?
C125 C987 C23 119.2(8) . . ?
C11 C988 C10 121.3(7) . . ?
C11 C988 C18 120.4(7) . . ?
C10 C988 C18 118.3(6) . . ?
C218 C990 C2 120.2(7) . . ?
C17 C991 C985 115.9(7) . . ?
C17 C991 B2 121.7(7) . . ?
C985 C991 B2 122.0(7) . . ?
C12 C993 C15 121.5(7) . 2_566 ?
N2 N1 W1 169.1(5) . . ?
N1 N2 B1 142.1(6) . . ?
C986 P1 C32 104.5(4) . . ?
C986 P1 C979 100.3(3) . . ?
C32 P1 C979 102.7(4) . . ?
C986 P1 W1 119.5(2) . . ?
C32 P1 W1 107.5(2) . . ?
C979 P1 W1 120.2(2) . . ?
C326 P2 C973 99.1(4) . . ?
C326 P2 C971 106.9(5) . . ?
C973 P2 C971 99.0(4) . . ?
C326 P2 W1 119.2(3) . . ?
C973 P2 W1 121.1(3) . . ?
C971 P2 W1 109.0(3) . . ?
C211 P3 C222 105.5(4) . . ?
C211 P3 C2 99.4(3) . . ?
C222 P3 C2 101.9(3) . . ?
C211 P3 W1 105.5(2) . . ?
C222 P3 W1 119.9(2) . . ?
C2 P3 W1 121.8(2) . . ?
C24 P4 C976 100.8(3) . . ?
C24 P4 C212 105.5(4) . . ?
C976 P4 C212 98.3(4) . . ?
C24 P4 W1 117.1(3) . . ?
C976 P4 W1 123.5(3) . . ?
C212 P4 W1 108.9(3) . . ?
W1 Cl1 Tl1 117.76(6) . . ?
N1 W1 P3 87.32(17) . . ?
N1 W1 P4 90.59(18) . . ?
P3 W1 P4 79.65(6) . . ?
N1 W1 P2 96.34(17) . . ?
P3 W1 P2 176.32(7) . . ?
P4 W1 P2 100.64(6) . . ?
N1 W1 Cl1 178.59(18) . . ?
P3 W1 Cl1 91.29(6) . . ?
P4 W1 Cl1 88.93(6) . . ?
P2 W1 Cl1 85.05(7) . . ?
N1 W1 P1 99.31(18) . . ?
P3 W1 P1 99.03(6) . . ?
P4 W1 P1 169.97(7) . . ?
P2 W1 P1 80.04(6) . . ?
Cl1 W1 P1 81.14(6) . . ?
N2 B1 C13 126.0(7) . . ?
N2 B1 C219 115.7(7) . . ?
C13 B1 C219 118.3(7) . . ?
C22 B2 C991 114.3(6) . . ?
C22 B2 C21 102.1(6) . . ?
C991 B2 C21 112.9(6) . . ?
C22 B2 C115 109.7(6) . . ?
C991 B2 C115 105.2(6) . . ?
C21 B2 C115 112.9(6) . . ?

_refine_diff_density_max         1.499
_refine_diff_density_min         -1.284
_refine_diff_density_rms         0.137





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

data_Amal111220
_database_code_depnum_ccdc_archive 'CCDC 2114363'
loop_
_audit_author_name
_audit_author_address
'Laure Vendier'
;Laboratoire de Chimie de Coordination, CNRS Toulouse
France
;
_audit_update_record             
;
2021-10-07 deposited with the CCDC.	2021-12-15 downloaded from the CCDC.
;


_cell_length_a                   19.49380(4)
_cell_length_b                   20.55530(5)
_cell_length_c                   19.92960(4)
_cell_angle_alpha                90
_cell_angle_beta                 106.853(3)
_cell_angle_gamma                90
_cell_volume                     7642.85(14)

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c '
_symmetry_space_group_name_Hall  '-P 2ybc'
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
x,-y+1/2,z+1/2
-x,y+1/2,-z+1/2

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
B 0.0013 0.0007 2.0545 23.2185 1.3326 1.0210 1.0979 60.3498 0.7068 0.1403
-0.1932 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
P 0.1023 0.0942 6.4345 1.9067 4.1791 27.1570 1.7800 0.5260 1.4908 68.1645
1.1149 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
W -0.8490 6.8722 29.0818 1.7203 15.4300 9.2259 14.4327 0.3217 5.1198 57.0560
9.8875 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
F 0.0171 0.0103 3.5392 10.2825 2.6412 4.2944 1.5170 0.2615 1.0243 26.1476
0.2776 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Cl 0.1484 0.1585 11.4604 0.0104 7.1964 1.1662 6.2556 18.5194 1.6455 47.7784
-9.5574 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Tl -2.8358 9.6688 27.5446 0.6552 19.1584 8.7075 15.5380 1.9635 5.5259 45.8149
13.1746 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            4


_chemical_formula_sum            'C70 H82 B2 Cl1 F24 N2 P4 Tl1 W1'
_chemical_formula_moiety         'C32 H12 B F24, C38 H70 B Cl N2 P4 Tl W'
_chemical_compound_source        .
_chemical_formula_weight         1976.58


_cell_measurement_reflns_used    9384
_cell_measurement_theta_min      2.18
_cell_measurement_theta_max      26.29
_cell_measurement_temperature    110

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_size_min          0.120
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_max          0.140

_exptl_crystal_density_diffrn    1.718
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             3896
_exptl_absorpt_coefficient_mu    3.829

# Sheldrick geometric approximatio 0.63 0.63 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_absorpt_correction_T_min  0.56
_exptl_absorpt_correction_T_max  0.63
_diffrn_measurement_device_type  'Bruker Kappa Apex2'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_method       'φ & ω scans'

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'Apex2 (Bruker AXS, 2006)'
_computing_cell_refinement       'Apex2 (Bruker AXS, 2006)'
_computing_data_reduction        'Apex2 (Bruker AXS, 2006)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        .

_diffrn_ambient_temperature      110
_diffrn_reflns_number            214287
_diffrn_reflns_av_unetI/netI     0.121
_reflns_number_total             23419
_diffrn_reflns_av_R_equivalents  0.088
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 23419 
# Theoretical number of reflections is about 46924 


_diffrn_reflns_theta_min         1.456
_diffrn_reflns_theta_max         30.570
_diffrn_measured_fraction_theta_max 0.998

_diffrn_reflns_theta_full        30.570
_diffrn_measured_fraction_theta_full 0.998


_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       28
_reflns_limit_h_min              -27
_reflns_limit_h_max              26
_reflns_limit_k_min              0
_reflns_limit_k_max              29
_reflns_limit_l_min              0
_reflns_limit_l_max              28

_oxford_diffrn_Wilson_B_factor   1.74
_oxford_diffrn_Wilson_scale      413.27

_atom_sites_solution_primary     other #heavy,direct,difmap,geom,iterative
# _atom_sites_solution_secondary  difmap
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -6.22
_refine_diff_density_max         6.89


# The current dictionary definitions do not cover the 
# situation where the reflections used for refinement were 
# selected by a user-defined sigma threshold 

# Explicitly named reflections are ALWAYS excluded from R&wR 

# The values actually used during refinement 
# These are labelled "all" for compatibility with PLATON 
_oxford_refine_reflns_threshold_expression I>-3.0\s(I)
_refine_ls_number_restraints     6
_refine_ls_number_parameters     940
_refine_ls_number_reflns         14999
_refine_ls_R_factor_ref          0.0611
_refine_ls_wR_factor_ref         0.1173
_refine_ls_goodness_of_fit_ref   0.9891
_refine_ls_shift/su_max          0.0015236
_refine_ls_shift/su_mean         0.0000320


# Computed with I/sigma = -10 
_reflns_number_all               15010
_refine_ls_R_factor_all          0.0614
_refine_ls_wR_factor_all         0.1176

# Computed with I/sigma = +2 a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                12474
_refine_ls_R_factor_gt           0.0496
_refine_ls_wR_factor_gt          0.1099


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.03P)² +*****P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atoms attached to an atom.

# ..._refinement_flags_... 
# . no refinement constraints           S special position constraint on site
# G rigid group refinement of site      R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond)  P partial occupancy constraint


loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
W1 W 0.237343(13) 0.734597(12) -0.052323(13) 0.0196 1.0000 Uani . . . . . .
Tl1 Tl 0.156838(18) 0.693494(16) 0.166359(15) 0.0419 1.0000 Uani . . . . . .
B1 B 0.2510(4) 0.5981(3) 0.1073(4) 0.0183 1.0000 Uani . . . . . .
B2 B 0.7461(3) 0.7241(3) 0.4729(3) 0.0152 1.0000 Uani . . . . . .
P1 P 0.20491(11) 0.63655(10) -0.12631(10) 0.0380 1.0000 Uani D . . . . .
P2 P 0.10532(10) 0.74432(12) -0.08677(10) 0.0372 1.0000 Uani D . . . . .
P3 P 0.36886(9) 0.74653(9) -0.04356(9) 0.0264 1.0000 Uani . . . . . .
P4 P 0.26464(11) 0.84115(9) 0.00791(10) 0.0320 1.0000 Uani . . . . . .
C1 C 0.2064(3) 0.5675(3) 0.1558(3) 0.0188 1.0000 Uani . . . . . .
C2 C 0.1334(3) 0.5501(3) 0.1287(4) 0.0237 1.0000 Uani . . . . . .
C3 C 0.0953(4) 0.5273(3) 0.1735(4) 0.0301 1.0000 Uani . . . . . .
C4 C 0.1269(4) 0.5191(3) 0.2445(4) 0.0306 1.0000 Uani . . . . . .
C5 C 0.1987(4) 0.5341(3) 0.2709(4) 0.0260 1.0000 Uani . . . . . .
C6 C 0.2389(3) 0.5573(3) 0.2285(3) 0.0224 1.0000 Uani . . . . . .
C7 C 0.0938(4) 0.5538(4) 0.0517(4) 0.0322 1.0000 Uani . . . . . .
C8 C 0.0845(4) 0.4948(4) 0.2916(5) 0.0446 1.0000 Uani . . . . . .
C9 C 0.3170(3) 0.5720(3) 0.2622(3) 0.0264 1.0000 Uani . . . . . .
C10 C 0.3225(3) 0.5644(3) 0.1032(3) 0.0189 1.0000 Uani . . . . . .
C11 C 0.3240(3) 0.4977(3) 0.0877(4) 0.0249 1.0000 Uani . . . . . .
C12 C 0.3882(4) 0.4686(3) 0.0873(4) 0.0330 1.0000 Uani . . . . . .
C13 C 0.4522(4) 0.5028(4) 0.1041(4) 0.0331 1.0000 Uani . . . . . .
C14 C 0.4514(3) 0.5675(3) 0.1218(3) 0.0260 1.0000 Uani . . . . . .
C15 C 0.3881(3) 0.5989(3) 0.1213(3) 0.0194 1.0000 Uani . . . . . .
C16 C 0.2578(4) 0.4557(3) 0.0712(4) 0.0314 1.0000 Uani . . . . . .
C17 C 0.5219(4) 0.4708(4) 0.1042(5) 0.0490 1.0000 Uani . . . . . .
C18 C 0.3919(3) 0.6695(3) 0.1430(3) 0.0235 1.0000 Uani . . . . . .
C23 C 0.2304(4) 0.5563(4) -0.0872(4) 0.0347 1.0000 Uani . . . . . .
C24 C 0.3066(5) 0.5374(5) -0.0792(5) 0.0496 1.0000 Uani . . . . . .
C25 C 0.0615(5) 0.8239(6) -0.1268(6) 0.0679 1.0000 Uani . . . . . .
C26 C -0.0049(9) 0.8200(7) -0.1819(7) 0.1108 1.0000 Uani . . . . . .
C27 C 0.0663(4) 0.7304(4) -0.0162(4) 0.0345 1.0000 Uani . . . . . .
C28 C -0.0138(4) 0.7184(5) -0.0332(5) 0.0483 1.0000 Uani . . . . . .
C29 C 0.4067(4) 0.8096(4) 0.0219(4) 0.0371 1.0000 Uani . . . . . .
C30 C 0.3555(4) 0.8683(4) 0.0098(4) 0.0403 1.0000 Uani . . . . . .
C31 C 0.3945(4) 0.7820(5) -0.1180(5) 0.0548 1.0000 Uani . . . . . .
C32 C 0.3831(6) 0.7415(6) -0.1799(5) 0.0698 1.0000 Uani . . . . . .
C33 C 0.4307(3) 0.6786(4) -0.0181(4) 0.0309 1.0000 Uani . . . . . .
C34 C 0.5110(4) 0.6949(5) 0.0041(5) 0.0482 1.0000 Uani . . . . . .
C35 C 0.2716(6) 0.8355(5) 0.1031(5) 0.0601 1.0000 Uani . . . . . .
C36 C 0.3327(10) 0.8720(10) 0.1564(7) 0.1401 1.0000 Uani . . . . . .
C37 C 0.2099(5) 0.9124(4) -0.0263(6) 0.0500 1.0000 Uani . . . . . .
C38 C 0.2396(6) 0.9793(4) -0.0005(7) 0.0735 1.0000 Uani . . . . . .
C39 C 0.8204(3) 0.6801(3) 0.4882(3) 0.0148 1.0000 Uani . . . . . .
C40 C 0.8314(3) 0.6377(3) 0.4373(3) 0.0174 1.0000 Uani . . . . . .
C41 C 0.8923(3) 0.5989(3) 0.4498(3) 0.0206 1.0000 Uani . . . . . .
C42 C 0.9453(3) 0.6013(3) 0.5137(3) 0.0239 1.0000 Uani . . . . . .
C43 C 0.9348(3) 0.6420(3) 0.5645(3) 0.0225 1.0000 Uani . . . . . .
C44 C 0.8736(3) 0.6798(3) 0.5526(3) 0.0190 1.0000 Uani . . . . . .
C45 C 0.8997(4) 0.5503(3) 0.3966(4) 0.0308 1.0000 Uani . . . . . .
C46 C 0.9924(4) 0.6490(4) 0.6330(4) 0.0331 1.0000 Uani . . . . . .
C47 C 0.7553(3) 0.7777(3) 0.5355(3) 0.0165 1.0000 Uani . . . . . .
C48 C 0.8161(3) 0.8177(3) 0.5507(3) 0.0175 1.0000 Uani . . . . . .
C49 C 0.8328(3) 0.8614(3) 0.6063(3) 0.0203 1.0000 Uani . . . . . .
C50 C 0.7877(3) 0.8685(3) 0.6483(3) 0.0204 1.0000 Uani . . . . . .
C51 C 0.7256(3) 0.8319(3) 0.6324(3) 0.0200 1.0000 Uani . . . . . .
C52 C 0.7102(3) 0.7875(3) 0.5775(3) 0.0175 1.0000 Uani . . . . . .
C53 C 0.9020(3) 0.8977(3) 0.6220(4) 0.0246 1.0000 Uani . . . . . .
C54 C 0.6749(4) 0.8420(3) 0.6756(4) 0.0271 1.0000 Uani . . . . . .
C55 C 0.6825(3) 0.6700(3) 0.4657(3) 0.0168 1.0000 Uani . . . . . .
C56 C 0.6693(3) 0.6394(3) 0.5235(3) 0.0168 1.0000 Uani . . . . . .
C57 C 0.6182(3) 0.5906(3) 0.5158(3) 0.0197 1.0000 Uani . . . . . .
C58 C 0.5786(3) 0.5694(4) 0.4501(3) 0.0274 1.0000 Uani . . . . . .
C59 C 0.5917(4) 0.5977(4) 0.3926(3) 0.0299 1.0000 Uani . . . . . .
C60 C 0.6424(3) 0.6466(3) 0.4002(3) 0.0252 1.0000 Uani . . . . . .
C61 C 0.6042(4) 0.5602(3) 0.5785(3) 0.0239 1.0000 Uani . . . . . .
C62 C 0.5508(5) 0.5758(5) 0.3205(4) 0.0511 1.0000 Uani . . . . . .
C63 C 0.7309(3) 0.7652(3) 0.3995(3) 0.0173 1.0000 Uani . . . . . .
C64 C 0.6614(3) 0.7909(3) 0.3686(3) 0.0242 1.0000 Uani . . . . . .
C65 C 0.6448(3) 0.8250(3) 0.3065(4) 0.0267 1.0000 Uani . . . . . .
C66 C 0.6958(3) 0.8372(3) 0.2721(3) 0.0255 1.0000 Uani . . . . . .
C67 C 0.7642(3) 0.8141(3) 0.3015(3) 0.0218 1.0000 Uani . . . . . .
C68 C 0.7813(3) 0.7782(3) 0.3643(3) 0.0181 1.0000 Uani . . . . . .
C69 C 0.5690(4) 0.8469(4) 0.2721(4) 0.0376 1.0000 Uani . . . . . .
C70 C 0.8216(4) 0.8248(4) 0.2662(4) 0.0297 1.0000 Uani . . . . . .
N1 N 0.2207(3) 0.6566(2) 0.0736(3) 0.0193 1.0000 Uani . . . . . .
N2 N 0.2373(3) 0.6884(2) 0.0232(3) 0.0194 1.0000 Uani . . . . . .
F1 F 0.8620(3) 0.5654(3) 0.3318(2) 0.0555 1.0000 Uani . . . . . .
F2 F 0.8788(3) 0.4904(2) 0.4101(3) 0.0481 1.0000 Uani . . . . . .
F3 F 0.9679(2) 0.5426(2) 0.3960(2) 0.0417 1.0000 Uani . . . . . .
F4 F 1.0273(3) 0.5946(3) 0.6543(3) 0.0588 1.0000 Uani . . . . . .
F5 F 0.9652(3) 0.6626(3) 0.6871(3) 0.0619 1.0000 Uani . . . . . .
F6 F 1.0362(4) 0.6941(4) 0.6326(3) 0.1304 1.0000 Uani . . . . . .
F7 F 0.9068(2) 0.9346(2) 0.5679(2) 0.0444 1.0000 Uani . . . . . .
F8 F 0.9131(2) 0.9376(2) 0.6769(2) 0.0378 1.0000 Uani . . . . . .
F9 F 0.9588(2) 0.8579(2) 0.6356(3) 0.0404 1.0000 Uani . . . . . .
F10 F 0.6350(3) 0.8947(2) 0.6562(3) 0.0499 1.0000 Uani . . . . . .
F11 F 0.7094(2) 0.8492(3) 0.7437(2) 0.0517 1.0000 Uani . . . . . .
F12 F 0.6296(3) 0.7933(2) 0.6715(3) 0.0458 1.0000 Uani . . . . . .
F13 F 0.6605(2) 0.5619(2) 0.6351(2) 0.0375 1.0000 Uani . . . . . .
F14 F 0.5866(2) 0.4968(2) 0.5686(2) 0.0383 1.0000 Uani . . . . . .
F15 F 0.5504(3) 0.5877(3) 0.5954(3) 0.0628 1.0000 Uani . . . . . .
F19 F 0.5273(2) 0.8419(3) 0.3142(3) 0.0551 1.0000 Uani . . . . . .
F20 F 0.5379(3) 0.8116(3) 0.2144(3) 0.0617 1.0000 Uani . . . . . .
F21 F 0.5653(3) 0.9088(2) 0.2512(2) 0.0491 1.0000 Uani . . . . . .
F22 F 0.7982(2) 0.8575(3) 0.2063(2) 0.0507 1.0000 Uani . . . . . .
F23 F 0.8767(2) 0.8580(2) 0.3061(2) 0.0450 1.0000 Uani . . . . . .
F24 F 0.8486(3) 0.7694(2) 0.2510(3) 0.0565 1.0000 Uani . . . . . .
Cl1 Cl 0.21873(9) 0.79818(9) -0.16451(9) 0.0308 1.0000 Uani . . . . . .
F17 F 0.5059(7) 0.6298(4) 0.2866(4) 0.0919 0.5000 Uani . . . . . .
F170 F 0.5453(7) 0.6195(4) 0.2712(4) 0.0919 0.5000 Uani . . . . . .
F18 F 0.5865(4) 0.5683(6) 0.2789(4) 0.0836 0.5000 Uani . . . . . .
F180 F 0.5911(4) 0.5326(6) 0.2955(4) 0.0836 0.5000 Uani . . . . . .
F160 F 0.4875(4) 0.5520(4) 0.3148(3) 0.0668 0.5000 Uani . . . . . .
F16 F 0.5101(4) 0.5246(4) 0.3188(3) 0.0668 0.5000 Uani . . . . . .
C210 C 0.2081(9) 0.6353(5) -0.2082(5) 0.0713 0.5000 Uani . . . . . .
C21 C 0.2347(9) 0.6301(5) -0.2113(5) 0.0713 0.5000 Uani . . . . . .
C190 C 0.10771(16) 0.6255(4) -0.1391(5) 0.0374 0.7000 Uani D . . . . .
C19 C 0.1119(4) 0.6378(13) -0.1847(9) 0.0374 0.3000 Uani D . . . . .
C200 C 0.0643(5) 0.6896(4) -0.1566(5) 0.0374 0.7000 Uani D . . . . .
C20 C 0.0766(14) 0.6604(10) -0.1283(12) 0.0374 0.3000 Uani D . . . . .
C220 C 0.1918(8) 0.5708(5) -0.2505(5) 0.0681 0.5000 Uani . . . . . .
C22 C 0.2058(8) 0.5710(5) -0.2562(5) 0.0681 0.5000 Uani . . . . . .
H31 H 0.0472 0.5170 0.1545 0.0361 1.0000 Uiso R . . . . .
H51 H 0.2216 0.5280 0.3189 0.0312 1.0000 Uiso R . . . . .
H73 H 0.0521 0.5797 0.0453 0.0481 1.0000 Uiso R . . . . .
H72 H 0.1241 0.5729 0.0265 0.0481 1.0000 Uiso R . . . . .
H71 H 0.0802 0.5106 0.0347 0.0480 1.0000 Uiso R . . . . .
H81 H 0.1151 0.4706 0.3293 0.0670 1.0000 Uiso R . . . . .
H82 H 0.0649 0.5303 0.3100 0.0673 1.0000 Uiso R . . . . .
H83 H 0.0469 0.4675 0.2659 0.0671 1.0000 Uiso R . . . . .
H93 H 0.3278 0.5689 0.3124 0.0391 1.0000 Uiso R . . . . .
H92 H 0.3281 0.6149 0.2493 0.0390 1.0000 Uiso R . . . . .
H91 H 0.3461 0.5415 0.2464 0.0390 1.0000 Uiso R . . . . .
H121 H 0.3886 0.4247 0.0756 0.0389 1.0000 Uiso R . . . . .
H141 H 0.4944 0.5908 0.1345 0.0322 1.0000 Uiso R . . . . .
H163 H 0.2672 0.4158 0.0507 0.0479 1.0000 Uiso R . . . . .
H162 H 0.2187 0.4779 0.0383 0.0480 1.0000 Uiso R . . . . .
H161 H 0.2452 0.4470 0.1135 0.0480 1.0000 Uiso R . . . . .
H171 H 0.5582 0.4815 0.1467 0.0731 1.0000 Uiso R . . . . .
H172 H 0.5367 0.4862 0.0652 0.0730 1.0000 Uiso R . . . . .
H173 H 0.5159 0.4246 0.1009 0.0732 1.0000 Uiso R . . . . .
H183 H 0.4399 0.6844 0.1531 0.0361 1.0000 Uiso R . . . . .
H182 H 0.3618 0.6951 0.1062 0.0360 1.0000 Uiso R . . . . .
H181 H 0.3769 0.6737 0.1842 0.0362 1.0000 Uiso R . . . . .
H231 H 0.2228 0.5561 -0.0411 0.0423 1.0000 Uiso R . . . . .
H232 H 0.2001 0.5240 -0.1168 0.0423 1.0000 Uiso R . . . . .
H243 H 0.3145 0.4938 -0.0617 0.0739 1.0000 Uiso R . . . . .
H242 H 0.3383 0.5667 -0.0466 0.0739 1.0000 Uiso R . . . . .
H241 H 0.3158 0.5395 -0.1239 0.0740 1.0000 Uiso R . . . . .
H251 H 0.0953 0.8474 -0.1461 0.0811 1.0000 Uiso R . . . . .
H252 H 0.0521 0.8491 -0.0889 0.0811 1.0000 Uiso R . . . . .
H263 H -0.0199 0.8627 -0.2003 0.1600 1.0000 Uiso R . . . . .
H262 H 0.0042 0.7922 -0.2177 0.1600 1.0000 Uiso R . . . . .
H261 H -0.0407 0.8003 -0.1634 0.1603 1.0000 Uiso R . . . . .
H271 H 0.0781 0.7678 0.0144 0.0432 1.0000 Uiso R . . . . .
H272 H 0.0899 0.6922 0.0083 0.0432 1.0000 Uiso R . . . . .
H281 H -0.0263 0.7110 0.0090 0.0720 1.0000 Uiso R . . . . .
H282 H -0.0396 0.7554 -0.0568 0.0720 1.0000 Uiso R . . . . .
H283 H -0.0264 0.6810 -0.0628 0.0719 1.0000 Uiso R . . . . .
H291 H 0.4527 0.8232 0.0174 0.0441 1.0000 Uiso R . . . . .
H292 H 0.4124 0.7921 0.0682 0.0439 1.0000 Uiso R . . . . .
H301 H 0.3724 0.9000 0.0468 0.0482 1.0000 Uiso R . . . . .
H302 H 0.3534 0.8878 -0.0351 0.0479 1.0000 Uiso R . . . . .
H311 H 0.4457 0.7944 -0.1036 0.0666 1.0000 Uiso R . . . . .
H312 H 0.3660 0.8212 -0.1318 0.0670 1.0000 Uiso R . . . . .
H321 H 0.4066 0.7614 -0.2113 0.1012 1.0000 Uiso R . . . . .
H322 H 0.4031 0.6988 -0.1656 0.1010 1.0000 Uiso R . . . . .
H323 H 0.3320 0.7381 -0.2028 0.1010 1.0000 Uiso R . . . . .
H331 H 0.4214 0.6499 -0.0583 0.0381 1.0000 Uiso R . . . . .
H332 H 0.4196 0.6565 0.0204 0.0379 1.0000 Uiso R . . . . .
H343 H 0.5381 0.6555 0.0140 0.0688 1.0000 Uiso R . . . . .
H342 H 0.5224 0.7179 -0.0329 0.0690 1.0000 Uiso R . . . . .
H341 H 0.5216 0.7219 0.0450 0.0690 1.0000 Uiso R . . . . .
H351 H 0.2245 0.8484 0.1083 0.0748 1.0000 Uiso R . . . . .
H352 H 0.2791 0.7904 0.1162 0.0751 1.0000 Uiso R . . . . .
H363 H 0.3353 0.8580 0.2037 0.1921 1.0000 Uiso R . . . . .
H362 H 0.3234 0.9185 0.1514 0.1922 1.0000 Uiso R . . . . .
H361 H 0.3775 0.8622 0.1462 0.1921 1.0000 Uiso R . . . . .
H371 H 0.2015 0.9125 -0.0765 0.0569 1.0000 Uiso R . . . . .
H372 H 0.1649 0.9074 -0.0151 0.0571 1.0000 Uiso R . . . . .
H383 H 0.2051 1.0119 -0.0213 0.1099 1.0000 Uiso R . . . . .
H382 H 0.2823 0.9864 -0.0138 0.1100 1.0000 Uiso R . . . . .
H381 H 0.2502 0.9805 0.0495 0.1101 1.0000 Uiso R . . . . .
H401 H 0.7972 0.6352 0.3936 0.0217 1.0000 Uiso R . . . . .
H421 H 0.9866 0.5762 0.5217 0.0281 1.0000 Uiso R . . . . .
H441 H 0.8676 0.7057 0.5890 0.0228 1.0000 Uiso R . . . . .
H481 H 0.8468 0.8146 0.5225 0.0210 1.0000 Uiso R . . . . .
H501 H 0.7985 0.8974 0.6859 0.0241 1.0000 Uiso R . . . . .
H521 H 0.6685 0.7632 0.5685 0.0212 1.0000 Uiso R . . . . .
H561 H 0.6956 0.6525 0.5685 0.0200 1.0000 Uiso R . . . . .
H581 H 0.5444 0.5369 0.4448 0.0321 1.0000 Uiso R . . . . .
H601 H 0.6497 0.6651 0.3602 0.0290 1.0000 Uiso R . . . . .
H641 H 0.6258 0.7844 0.3905 0.0280 1.0000 Uiso R . . . . .
H661 H 0.6846 0.8603 0.2299 0.0311 1.0000 Uiso R . . . . .
H681 H 0.8279 0.7628 0.3828 0.0219 1.0000 Uiso R . . . . .
H2101 H 0.1793 0.6691 -0.2339 0.0890 0.5000 Uiso . . . . . .
H2102 H 0.2603 0.6456 -0.2048 0.0890 0.5000 Uiso . . . . . .
H211 H 0.2228 0.6693 -0.2387 0.0891 0.5000 Uiso . . . . . .
H212 H 0.2891 0.6266 -0.1964 0.0889 0.5000 Uiso . . . . . .
H2201 H 0.1798 0.5791 -0.3000 0.1060 0.5000 Uiso . . . . . .
H2203 H 0.1519 0.5487 -0.2404 0.1060 0.5000 Uiso . . . . . .
H2202 H 0.2329 0.5412 -0.2381 0.1060 0.5000 Uiso . . . . . .
H222 H 0.2233 0.5691 -0.2966 0.1059 0.5000 Uiso . . . . . .
H221 H 0.1543 0.5719 -0.2714 0.1062 0.5000 Uiso . . . . . .
H223 H 0.2211 0.5309 -0.2294 0.1060 0.5000 Uiso . . . . . .
H2001 H 0.0656 0.7063 -0.2007 0.0459 0.7000 Uiso . . . . . .
H2002 H 0.0150 0.6817 -0.1587 0.0459 0.7000 Uiso . . . . . .
H201 H 0.0259 0.6615 -0.1500 0.0459 0.3000 Uiso . . . . . .
H202 H 0.0862 0.6289 -0.0911 0.0459 0.3000 Uiso . . . . . .
H191 H 0.1039 0.6629 -0.2228 0.0459 0.3000 Uiso . . . . . .
H192 H 0.0961 0.5919 -0.1995 0.0459 0.3000 Uiso . . . . . .
H1901 H 0.0899 0.5957 -0.1765 0.0459 0.7000 Uiso . . . . . .
H1902 H 0.1013 0.6081 -0.0973 0.0459 0.7000 Uiso . . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.038107(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
W1 . P1 . 2.4688(19) yes
W1 . P2 . 2.4719(18) yes
W1 . P3 . 2.5306(17) yes
W1 . P4 . 2.4802(19) yes
W1 . N2 . 1.780(5) yes
W1 . Cl1 . 2.5236(16) yes
Tl1 . N1 . 2.622(5) yes
B1 . C1 . 1.604(9) yes
B1 . C10 . 1.579(9) yes
B1 . N1 . 1.421(9) yes
B2 . C39 . 1.660(8) yes
B2 . C47 . 1.636(9) yes
B2 . C55 . 1.639(8) yes
B2 . C63 . 1.641(8) yes
P1 . C23 . 1.830(8) yes
P1 . C210 . 1.651(11) yes
P1 . C21 . 1.948(13) yes
P1 . C190 . 1.8511(10) yes
P1 . C19 . 1.8499(10) yes
P2 . C25 . 1.909(11) yes
P2 . C27 . 1.804(7) yes
P2 . C200 . 1.788(9) yes
P2 . C20 . 1.926(16) yes
P3 . C29 . 1.835(8) yes
P3 . C31 . 1.847(8) yes
P3 . C33 . 1.819(7) yes
P4 . C30 . 1.846(8) yes
P4 . C35 . 1.867(9) yes
P4 . C37 . 1.824(8) yes
C1 . C2 . 1.413(9) yes
C1 . C6 . 1.420(9) yes
C2 . C3 . 1.396(9) yes
C2 . C7 . 1.506(10) yes
C3 . C4 . 1.380(10) yes
C3 . H31 . 0.928 no
C4 . C5 . 1.381(10) yes
C4 . C8 . 1.505(9) yes
C5 . C6 . 1.393(9) yes
C5 . H51 . 0.939 no
C6 . C9 . 1.506(9) yes
C7 . H73 . 0.950 no
C7 . H72 . 0.962 no
C7 . H71 . 0.959 no
C8 . H81 . 0.953 no
C8 . H82 . 0.946 no
C8 . H83 . 0.947 no
C9 . H93 . 0.965 no
C9 . H92 . 0.960 no
C9 . H91 . 0.957 no
C10 . C11 . 1.409(9) yes
C10 . C15 . 1.414(8) yes
C11 . C12 . 1.388(9) yes
C11 . C16 . 1.508(9) yes
C12 . C13 . 1.385(10) yes
C12 . H121 . 0.932 no
C13 . C14 . 1.378(10) yes
C13 . C17 . 1.509(10) yes
C14 . C15 . 1.390(9) yes
C14 . H141 . 0.935 no
C15 . C18 . 1.510(9) yes
C16 . H163 . 0.959 no
C16 . H162 . 0.962 no
C16 . H161 . 0.961 no
C17 . H171 . 0.959 no
C17 . H172 . 0.958 no
C17 . H173 . 0.957 no
C18 . H183 . 0.949 no
C18 . H182 . 0.954 no
C18 . H181 . 0.952 no
C23 . C24 . 1.498(11) yes
C23 . H231 . 0.971 no
C23 . H232 . 0.967 no
C24 . H243 . 0.958 no
C24 . H242 . 0.965 no
C24 . H241 . 0.960 no
C25 . C26 . 1.437(16) yes
C25 . H251 . 0.982 no
C25 . H252 . 0.976 no
C26 . H263 . 0.963 no
C26 . H262 . 0.969 no
C26 . H261 . 0.966 no
C27 . C28 . 1.519(10) yes
C27 . H271 . 0.968 no
C27 . H272 . 0.967 no
C28 . H281 . 0.955 no
C28 . H282 . 0.957 no
C28 . H283 . 0.956 no
C29 . C30 . 1.540(11) yes
C29 . H291 . 0.968 no
C29 . H292 . 0.967 no
C30 . H301 . 0.968 no
C30 . H302 . 0.970 no
C31 . C32 . 1.451(15) yes
C31 . H311 . 0.989 no
C31 . H312 . 0.971 no
C32 . H321 . 0.968 no
C32 . H322 . 0.968 no
C32 . H323 . 0.971 no
C33 . C34 . 1.534(10) yes
C33 . H331 . 0.967 no
C33 . H332 . 0.968 no
C34 . H343 . 0.955 no
C34 . H342 . 0.955 no
C34 . H341 . 0.959 no
C35 . C36 . 1.541(17) yes
C35 . H351 . 0.988 no
C35 . H352 . 0.964 no
C36 . H363 . 0.974 no
C36 . H362 . 0.971 no
C36 . H361 . 0.974 no
C37 . C38 . 1.521(12) yes
C37 . H371 . 0.967 no
C37 . H372 . 0.970 no
C38 . H383 . 0.956 no
C38 . H382 . 0.955 no
C38 . H381 . 0.958 no
C39 . C40 . 1.399(8) yes
C39 . C44 . 1.396(8) yes
C40 . C41 . 1.392(9) yes
C40 . H401 . 0.931 no
C41 . C42 . 1.388(9) yes
C41 . C45 . 1.494(9) yes
C42 . C43 . 1.375(9) yes
C42 . H421 . 0.929 no
C43 . C44 . 1.384(9) yes
C43 . C46 . 1.503(9) yes
C44 . H441 . 0.936 no
C45 . F1 . 1.324(8) yes
C45 . F2 . 1.347(9) yes
C45 . F3 . 1.342(8) yes
C46 . F4 . 1.314(8) yes
C46 . F5 . 1.361(9) yes
C46 . F6 . 1.262(9) yes
C47 . C48 . 1.402(8) yes
C47 . C52 . 1.393(8) yes
C48 . C49 . 1.389(8) yes
C48 . H481 . 0.934 no
C49 . C50 . 1.386(9) yes
C49 . C53 . 1.494(9) yes
C50 . C51 . 1.383(9) yes
C50 . H501 . 0.932 no
C51 . C52 . 1.390(9) yes
C51 . C54 . 1.500(9) yes
C52 . H521 . 0.926 no
C53 . F7 . 1.342(8) yes
C53 . F8 . 1.335(8) yes
C53 . F9 . 1.339(7) yes
C54 . F10 . 1.325(8) yes
C54 . F11 . 1.336(8) yes
C54 . F12 . 1.324(8) yes
C55 . C56 . 1.401(8) yes
C55 . C60 . 1.399(8) yes
C56 . C57 . 1.392(8) yes
C56 . H561 . 0.934 no
C57 . C58 . 1.383(9) yes
C57 . C61 . 1.492(8) yes
C58 . C59 . 1.373(9) yes
C58 . H581 . 0.929 no
C59 . C60 . 1.386(9) yes
C59 . C62 . 1.496(9) yes
C60 . H601 . 0.931 no
C61 . F13 . 1.328(8) yes
C61 . F14 . 1.348(8) yes
C61 . F15 . 1.319(8) yes
C62 . F17 . 1.452(15) yes
C62 . F170 . 1.311(12) yes
C62 . F18 . 1.237(11) yes
C62 . F180 . 1.372(14) yes
C62 . F160 . 1.301(10) yes
C62 . F16 . 1.313(10) yes
C63 . C64 . 1.417(8) yes
C63 . C68 . 1.390(8) yes
C64 . C65 . 1.377(9) yes
C64 . H641 . 0.930 no
C65 . C66 . 1.385(9) yes
C65 . C69 . 1.507(9) yes
C66 . C67 . 1.376(9) yes
C66 . H661 . 0.935 no
C67 . C68 . 1.408(8) yes
C67 . C70 . 1.500(9) yes
C68 . H681 . 0.930 no
C69 . F19 . 1.331(9) yes
C69 . F20 . 1.346(9) yes
C69 . F21 . 1.334(9) yes
C70 . F22 . 1.330(8) yes
C70 . F23 . 1.326(8) yes
C70 . F24 . 1.325(9) yes
N1 . N2 . 1.314(7) yes
C210 . C220 . 1.554(13) yes
C210 . H2101 . 0.946 no
C210 . H2102 . 1.022 no
C21 . C22 . 1.517(13) yes
C21 . H211 . 0.963 no
C21 . H212 . 1.018 no
C190 . C200 . 1.550(2) yes
C190 . H1901 . 0.951 no
C190 . H1902 . 0.948 no
C19 . C20 . 1.550(2) yes
C19 . H191 . 0.893 no
C19 . H192 . 1.009 no
C200 . H2001 . 0.950 no
C200 . H2002 . 0.964 no
C20 . H201 . 0.957 no
C20 . H202 . 0.959 no
C220 . H2201 . 0.960 no
C220 . H2203 . 0.970 no
C220 . H2202 . 0.979 no
C22 . H222 . 0.963 no
C22 . H221 . 0.961 no
C22 . H223 . 0.980 no
H2202 . H223 . 0.391 no
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
P1 . W1 . P2 . 80.47(7) yes
P1 . W1 . P3 . 101.49(7) yes
P2 . W1 . P3 . 164.52(6) yes
P1 . W1 . P4 . 172.68(7) yes
P2 . W1 . P4 . 97.07(7) yes
P3 . W1 . P4 . 79.05(6) yes
P1 . W1 . N2 . 90.40(17) yes
P2 . W1 . N2 . 91.26(16) yes
P3 . W1 . N2 . 104.04(16) yes
P4 . W1 . N2 . 96.56(17) yes
P1 . W1 . Cl1 . 86.99(6) yes
P2 . W1 . Cl1 . 80.87(6) yes
P3 . W1 . Cl1 . 83.89(5) yes
P4 . W1 . Cl1 . 85.81(6) yes
N2 . W1 . Cl1 . 172.01(16) yes
C1 . B1 . C10 . 120.0(5) yes
C1 . B1 . N1 . 113.2(5) yes
C10 . B1 . N1 . 126.8(6) yes
C39 . B2 . C47 . 109.3(4) yes
C39 . B2 . C55 . 104.2(5) yes
C47 . B2 . C55 . 115.9(5) yes
C39 . B2 . C63 . 111.5(5) yes
C47 . B2 . C63 . 106.6(5) yes
C55 . B2 . C63 . 109.5(5) yes
W1 . P1 . C23 . 119.3(2) yes
W1 . P1 . C210 . 121.7(4) yes
C23 . P1 . C210 . 108.9(5) yes
W1 . P1 . C21 . 119.1(3) yes
C23 . P1 . C21 . 101.3(4) yes
W1 . P1 . C190 . 104.9(3) yes
C23 . P1 . C190 . 95.1(4) yes
C210 . P1 . C190 . 101.1(7) yes
C21 . P1 . C190 . 115.0(6) yes
W1 . P1 . C19 . 113.6(7) yes
C23 . P1 . C19 . 112.1(9) yes
C210 . P1 . C19 . 71.9(9) yes
C21 . P1 . C19 . 86.5(8) yes
W1 . P2 . C25 . 119.3(3) yes
W1 . P2 . C27 . 114.3(2) yes
C25 . P2 . C27 . 102.9(4) yes
W1 . P2 . C200 . 111.1(3) yes
C25 . P2 . C200 . 99.7(5) yes
C27 . P2 . C200 . 108.2(5) yes
W1 . P2 . C20 . 101.3(8) yes
C25 . P2 . C20 . 123.3(9) yes
C27 . P2 . C20 . 93.2(7) yes
W1 . P3 . C29 . 107.9(3) yes
W1 . P3 . C31 . 119.2(3) yes
C29 . P3 . C31 . 98.4(4) yes
W1 . P3 . C33 . 121.4(2) yes
C29 . P3 . C33 . 104.3(3) yes
C31 . P3 . C33 . 102.4(4) yes
W1 . P4 . C30 . 110.3(3) yes
W1 . P4 . C35 . 112.3(3) yes
C30 . P4 . C35 . 102.2(4) yes
W1 . P4 . C37 . 120.6(3) yes
C30 . P4 . C37 . 102.7(4) yes
C35 . P4 . C37 . 106.9(5) yes
B1 . C1 . C2 . 122.1(5) yes
B1 . C1 . C6 . 120.8(5) yes
C2 . C1 . C6 . 117.1(6) yes
C1 . C2 . C3 . 120.3(6) yes
C1 . C2 . C7 . 122.5(6) yes
C3 . C2 . C7 . 117.3(6) yes
C2 . C3 . C4 . 122.3(6) yes
C2 . C3 . H31 . 118.5 no
C4 . C3 . H31 . 119.1 no
C3 . C4 . C5 . 117.7(6) yes
C3 . C4 . C8 . 121.3(7) yes
C5 . C4 . C8 . 121.0(7) yes
C4 . C5 . C6 . 122.1(6) yes
C4 . C5 . H51 . 119.2 no
C6 . C5 . H51 . 118.7 no
C1 . C6 . C5 . 120.4(6) yes
C1 . C6 . C9 . 121.4(6) yes
C5 . C6 . C9 . 118.2(6) yes
C2 . C7 . H73 . 109.4 no
C2 . C7 . H72 . 110.0 no
H73 . C7 . H72 . 109.3 no
C2 . C7 . H71 . 108.8 no
H73 . C7 . H71 . 109.5 no
H72 . C7 . H71 . 110.0 no
C4 . C8 . H81 . 109.5 no
C4 . C8 . H82 . 110.0 no
H81 . C8 . H82 . 109.2 no
C4 . C8 . H83 . 109.8 no
H81 . C8 . H83 . 109.1 no
H82 . C8 . H83 . 109.3 no
C6 . C9 . H93 . 109.7 no
C6 . C9 . H92 . 110.0 no
H93 . C9 . H92 . 109.9 no
C6 . C9 . H91 . 109.8 no
H93 . C9 . H91 . 109.0 no
H92 . C9 . H91 . 108.4 no
B1 . C10 . C11 . 120.9(5) yes
B1 . C10 . C15 . 120.9(5) yes
C11 . C10 . C15 . 117.9(6) yes
C10 . C11 . C12 . 119.8(6) yes
C10 . C11 . C16 . 122.2(6) yes
C12 . C11 . C16 . 118.0(6) yes
C11 . C12 . C13 . 122.0(7) yes
C11 . C12 . H121 . 119.4 no
C13 . C12 . H121 . 118.6 no
C12 . C13 . C14 . 118.4(6) yes
C12 . C13 . C17 . 121.8(7) yes
C14 . C13 . C17 . 119.8(7) yes
C13 . C14 . C15 . 121.5(6) yes
C13 . C14 . H141 . 119.2 no
C15 . C14 . H141 . 119.3 no
C10 . C15 . C14 . 120.3(6) yes
C10 . C15 . C18 . 121.4(5) yes
C14 . C15 . C18 . 118.3(5) yes
C11 . C16 . H163 . 108.9 no
C11 . C16 . H162 . 109.6 no
H163 . C16 . H162 . 109.1 no
C11 . C16 . H161 . 109.6 no
H163 . C16 . H161 . 110.1 no
H162 . C16 . H161 . 109.4 no
C13 . C17 . H171 . 109.6 no
C13 . C17 . H172 . 109.8 no
H171 . C17 . H172 . 108.7 no
C13 . C17 . H173 . 109.9 no
H171 . C17 . H173 . 109.4 no
H172 . C17 . H173 . 109.4 no
C15 . C18 . H183 . 109.5 no
C15 . C18 . H182 . 110.0 no
H183 . C18 . H182 . 109.5 no
C15 . C18 . H181 . 109.4 no
H183 . C18 . H181 . 108.6 no
H182 . C18 . H181 . 109.8 no
P1 . C23 . C24 . 114.7(6) yes
P1 . C23 . H231 . 108.0 no
C24 . C23 . H231 . 108.5 no
P1 . C23 . H232 . 108.4 no
C24 . C23 . H232 . 107.3 no
H231 . C23 . H232 . 109.9 no
C23 . C24 . H243 . 109.4 no
C23 . C24 . H242 . 109.4 no
H243 . C24 . H242 . 109.6 no
C23 . C24 . H241 . 109.7 no
H243 . C24 . H241 . 108.9 no
H242 . C24 . H241 . 109.9 no
P2 . C25 . C26 . 117.8(10) yes
P2 . C25 . H251 . 108.5 no
C26 . C25 . H251 . 106.6 no
P2 . C25 . H252 . 107.1 no
C26 . C25 . H252 . 107.0 no
H251 . C25 . H252 . 109.8 no
C25 . C26 . H263 . 110.3 no
C25 . C26 . H262 . 106.2 no
H263 . C26 . H262 . 110.9 no
C25 . C26 . H261 . 108.8 no
H263 . C26 . H261 . 110.7 no
H262 . C26 . H261 . 109.9 no
P2 . C27 . C28 . 119.4(6) yes
P2 . C27 . H271 . 106.8 no
C28 . C27 . H271 . 108.0 no
P2 . C27 . H272 . 106.1 no
C28 . C27 . H272 . 106.7 no
H271 . C27 . H272 . 109.5 no
C27 . C28 . H281 . 109.8 no
C27 . C28 . H282 . 109.9 no
H281 . C28 . H282 . 109.0 no
C27 . C28 . H283 . 109.3 no
H281 . C28 . H283 . 109.3 no
H282 . C28 . H283 . 109.4 no
P3 . C29 . C30 . 109.5(5) yes
P3 . C29 . H291 . 109.3 no
C30 . C29 . H291 . 109.6 no
P3 . C29 . H292 . 109.1 no
C30 . C29 . H292 . 109.3 no
H291 . C29 . H292 . 110.1 no
C29 . C30 . P4 . 110.0(5) yes
C29 . C30 . H301 . 110.3 no
P4 . C30 . H301 . 109.4 no
C29 . C30 . H302 . 108.7 no
P4 . C30 . H302 . 108.8 no
H301 . C30 . H302 . 109.7 no
P3 . C31 . C32 . 116.5(8) yes
P3 . C31 . H311 . 110.7 no
C32 . C31 . H311 . 106.7 no
P3 . C31 . H312 . 106.8 no
C32 . C31 . H312 . 107.6 no
H311 . C31 . H312 . 108.3 no
C31 . C32 . H321 . 108.8 no
C31 . C32 . H322 . 108.7 no
H321 . C32 . H322 . 110.4 no
C31 . C32 . H323 . 108.9 no
H321 . C32 . H323 . 109.8 no
H322 . C32 . H323 . 110.3 no
P3 . C33 . C34 . 116.8(6) yes
P3 . C33 . H331 . 106.6 no
C34 . C33 . H331 . 107.6 no
P3 . C33 . H332 . 107.3 no
C34 . C33 . H332 . 108.5 no
H331 . C33 . H332 . 109.8 no
C33 . C34 . H343 . 109.3 no
C33 . C34 . H342 . 109.5 no
H343 . C34 . H342 . 109.9 no
C33 . C34 . H341 . 108.8 no
H343 . C34 . H341 . 110.2 no
H342 . C34 . H341 . 109.1 no
P4 . C35 . C36 . 118.9(8) yes
P4 . C35 . H351 . 107.0 no
C36 . C35 . H351 . 110.7 no
P4 . C35 . H352 . 107.1 no
C36 . C35 . H352 . 104.9 no
H351 . C35 . H352 . 107.7 no
C35 . C36 . H363 . 109.7 no
C35 . C36 . H362 . 108.9 no
H363 . C36 . H362 . 110.2 no
C35 . C36 . H361 . 108.4 no
H363 . C36 . H361 . 110.0 no
H362 . C36 . H361 . 109.6 no
P4 . C37 . C38 . 118.4(8) yes
P4 . C37 . H371 . 107.1 no
C38 . C37 . H371 . 106.4 no
P4 . C37 . H372 . 107.4 no
C38 . C37 . H372 . 107.4 no
H371 . C37 . H372 . 110.1 no
C37 . C38 . H383 . 109.7 no
C37 . C38 . H382 . 108.7 no
H383 . C38 . H382 . 109.4 no
C37 . C38 . H381 . 108.8 no
H383 . C38 . H381 . 110.2 no
H382 . C38 . H381 . 110.0 no
B2 . C39 . C40 . 121.0(5) yes
B2 . C39 . C44 . 123.1(5) yes
C40 . C39 . C44 . 115.8(5) yes
C39 . C40 . C41 . 121.9(5) yes
C39 . C40 . H401 . 119.5 no
C41 . C40 . H401 . 118.6 no
C40 . C41 . C42 . 120.9(6) yes
C40 . C41 . C45 . 120.6(6) yes
C42 . C41 . C45 . 118.4(6) yes
C41 . C42 . C43 . 117.8(6) yes
C41 . C42 . H421 . 121.1 no
C43 . C42 . H421 . 121.2 no
C42 . C43 . C44 . 121.4(6) yes
C42 . C43 . C46 . 119.7(6) yes
C44 . C43 . C46 . 118.8(6) yes
C39 . C44 . C43 . 122.2(6) yes
C39 . C44 . H441 . 119.0 no
C43 . C44 . H441 . 118.8 no
C41 . C45 . F1 . 113.2(6) yes
C41 . C45 . F2 . 111.8(6) yes
F1 . C45 . F2 . 107.1(6) yes
C41 . C45 . F3 . 112.7(6) yes
F1 . C45 . F3 . 106.9(6) yes
F2 . C45 . F3 . 104.6(5) yes
C43 . C46 . F4 . 113.2(6) yes
C43 . C46 . F5 . 112.3(6) yes
F4 . C46 . F5 . 101.8(6) yes
C43 . C46 . F6 . 113.1(6) yes
F4 . C46 . F6 . 109.8(7) yes
F5 . C46 . F6 . 105.9(7) yes
B2 . C47 . C48 . 117.3(5) yes
B2 . C47 . C52 . 127.4(5) yes
C48 . C47 . C52 . 115.3(5) yes
C47 . C48 . C49 . 122.7(6) yes
C47 . C48 . H481 . 118.6 no
C49 . C48 . H481 . 118.7 no
C48 . C49 . C50 . 120.4(6) yes
C48 . C49 . C53 . 118.6(6) yes
C50 . C49 . C53 . 120.9(6) yes
C49 . C50 . C51 . 118.2(6) yes
C49 . C50 . H501 . 121.2 no
C51 . C50 . H501 . 120.6 no
C50 . C51 . C52 . 120.8(6) yes
C50 . C51 . C54 . 118.2(6) yes
C52 . C51 . C54 . 121.0(6) yes
C47 . C52 . C51 . 122.6(6) yes
C47 . C52 . H521 . 118.6 no
C51 . C52 . H521 . 118.9 no
C49 . C53 . F7 . 112.5(5) yes
C49 . C53 . F8 . 113.6(5) yes
F7 . C53 . F8 . 106.2(5) yes
C49 . C53 . F9 . 112.3(5) yes
F7 . C53 . F9 . 105.3(5) yes
F8 . C53 . F9 . 106.4(5) yes
C51 . C54 . F10 . 112.1(6) yes
C51 . C54 . F11 . 112.1(5) yes
F10 . C54 . F11 . 106.6(6) yes
C51 . C54 . F12 . 113.5(6) yes
F10 . C54 . F12 . 106.0(6) yes
F11 . C54 . F12 . 106.0(6) yes
B2 . C55 . C56 . 123.1(5) yes
B2 . C55 . C60 . 121.3(5) yes
C56 . C55 . C60 . 115.3(5) yes
C55 . C56 . C57 . 121.9(5) yes
C55 . C56 . H561 . 118.7 no
C57 . C56 . H561 . 119.4 no
C56 . C57 . C58 . 121.1(6) yes
C56 . C57 . C61 . 120.5(5) yes
C58 . C57 . C61 . 118.3(6) yes
C57 . C58 . C59 . 118.0(6) yes
C57 . C58 . H581 . 121.3 no
C59 . C58 . H581 . 120.8 no
C58 . C59 . C60 . 121.0(6) yes
C58 . C59 . C62 . 119.8(6) yes
C60 . C59 . C62 . 119.1(6) yes
C55 . C60 . C59 . 122.6(6) yes
C55 . C60 . H601 . 118.4 no
C59 . C60 . H601 . 119.0 no
C57 . C61 . F13 . 113.2(5) yes
C57 . C61 . F14 . 112.6(5) yes
F13 . C61 . F14 . 105.3(5) yes
C57 . C61 . F15 . 112.8(5) yes
F13 . C61 . F15 . 107.1(6) yes
F14 . C61 . F15 . 105.3(6) yes
C59 . C62 . F17 . 107.3(8) yes
C59 . C62 . F170 . 114.7(8) yes
C59 . C62 . F18 . 115.7(7) yes
C59 . C62 . F180 . 110.0(8) yes
F170 . C62 . F180 . 95.9(9) yes
C59 . C62 . F160 . 115.2(7) yes
F17 . C62 . F160 . 79.6(9) yes
F170 . C62 . F160 . 108.8(9) yes
F18 . C62 . F160 . 126.7(8) yes
F180 . C62 . F160 . 110.6(9) yes
C59 . C62 . F16 . 114.6(6) yes
F17 . C62 . F16 . 108.8(9) yes
F170 . C62 . F16 . 127.7(8) yes
F18 . C62 . F16 . 109.6(10) yes
F180 . C62 . F16 . 82.9(9) yes
B2 . C63 . C64 . 118.9(5) yes
B2 . C63 . C68 . 125.3(5) yes
C64 . C63 . C68 . 115.8(5) yes
C63 . C64 . C65 . 121.8(6) yes
C63 . C64 . H641 . 119.4 no
C65 . C64 . H641 . 118.8 no
C64 . C65 . C66 . 121.5(6) yes
C64 . C65 . C69 . 120.3(6) yes
C66 . C65 . C69 . 118.1(6) yes
C65 . C66 . C67 . 118.2(6) yes
C65 . C66 . H661 . 121.5 no
C67 . C66 . H661 . 120.3 no
C66 . C67 . C68 . 120.7(6) yes
C66 . C67 . C70 . 120.8(6) yes
C68 . C67 . C70 . 118.5(6) yes
C67 . C68 . C63 . 122.0(5) yes
C67 . C68 . H681 . 119.0 no
C63 . C68 . H681 . 119.0 no
C65 . C69 . F19 . 112.8(6) yes
C65 . C69 . F20 . 111.5(6) yes
F19 . C69 . F20 . 106.9(7) yes
C65 . C69 . F21 . 112.6(7) yes
F19 . C69 . F21 . 106.5(6) yes
F20 . C69 . F21 . 106.1(6) yes
C67 . C70 . F22 . 112.7(6) yes
C67 . C70 . F23 . 112.3(6) yes
F22 . C70 . F23 . 106.5(6) yes
C67 . C70 . F24 . 112.5(6) yes
F22 . C70 . F24 . 106.6(6) yes
F23 . C70 . F24 . 105.8(6) yes
Tl1 . N1 . B1 . 97.4(4) yes
Tl1 . N1 . N2 . 131.9(4) yes
B1 . N1 . N2 . 128.4(5) yes
N1 . N2 . W1 . 166.4(4) yes
P1 . C210 . C220 . 119.3(8) yes
P1 . C210 . H2101 . 109.8 no
C220 . C210 . H2101 . 109.6 no
P1 . C210 . H2102 . 104.7 no
C220 . C210 . H2102 . 104.8 no
H2101 . C210 . H2102 . 108.0 no
P1 . C21 . C22 . 114.4(9) yes
P1 . C21 . H211 . 110.7 no
C22 . C21 . H211 . 110.4 no
P1 . C21 . H212 . 107.4 no
C22 . C21 . H212 . 107.1 no
H211 . C21 . H212 . 106.5 no
P1 . C190 . C200 . 113.4(6) yes
P1 . C190 . H1901 . 108.3 no
C200 . C190 . H1901 . 108.7 no
P1 . C190 . H1902 . 108.4 no
C200 . C190 . H1902 . 108.5 no
H1901 . C190 . H1902 . 109.6 no
P1 . C19 . C20 . 96.1(13) yes
P1 . C19 . H191 . 116.1 no
C20 . C19 . H191 . 116.0 no
P1 . C19 . H192 . 109.3 no
C20 . C19 . H192 . 109.3 no
H191 . C19 . H192 . 109.2 no
C190 . C200 . P2 . 105.5(6) yes
C190 . C200 . H2001 . 110.8 no
P2 . C200 . H2001 . 111.6 no
C190 . C200 . H2002 . 109.8 no
P2 . C200 . H2002 . 110.7 no
H2001 . C200 . H2002 . 108.3 no
C19 . C20 . P2 . 116.5(15) yes
C19 . C20 . H201 . 107.1 no
P2 . C20 . H201 . 107.8 no
C19 . C20 . H202 . 109.3 no
P2 . C20 . H202 . 107.7 no
H201 . C20 . H202 . 108.1 no
C210 . C220 . H2201 . 110.9 no
C210 . C220 . H2203 . 109.8 no
H2201 . C220 . H2203 . 108.9 no
C210 . C220 . H2202 . 111.7 no
H2201 . C220 . H2202 . 107.9 no
H2203 . C220 . H2202 . 107.7 no
C21 . C22 . H222 . 111.3 no
C21 . C22 . H221 . 110.1 no
H222 . C22 . H221 . 109.2 no
C21 . C22 . H223 . 110.5 no
H222 . C22 . H223 . 107.3 no
H221 . C22 . H223 . 108.3 no
C220 . H2202 . H223 . 84.5 no
C22 . H223 . H2202 . 54.8 no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_site_symmetry_D
_geom_hbond_atom_site_label_H
_geom_hbond_site_symmetry_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
C7 . H72 . N1 . 126 0.96 2.52 3.186(12) yes
C18 . H182 . N2 . 138 0.95 2.51 3.281(12) yes
C33 . H332 . C15 . 179 0.97 2.56 3.526(12) yes



_refine_special_details          
;
?
  Reflections are selected by the following conditions :-
  Minimum value of RATIO        is  -3.00
  Maximum value of SINTH/L**2   is    0.38000
;
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
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# Please retain this information to preserve the provenance of 
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data_Amal290921
_database_code_depnum_ccdc_archive 'CCDC 2122445'
loop_
_audit_author_name
_audit_author_address
'Laure Vendier'
;Laboratoire de Chimie de Coordination, CNRS
France
;
_audit_update_record             
;
2021-11-16 deposited with the CCDC.	2021-12-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C70 H70 B Cl N2 P4 W'
_chemical_formula_sum            'C70 H70 B Cl N2 P4 W'
_chemical_formula_weight         1293.26

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
W W -0.8490 6.8722 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.5795(6)
_cell_length_b                   18.9959(8)
_cell_length_c                   24.5911(10)
_cell_angle_alpha                85.8730(10)
_cell_angle_beta                 78.3510(10)
_cell_angle_gamma                89.1760(10)
_cell_volume                     6196.6(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9289
_cell_measurement_theta_min      2.21
_cell_measurement_theta_max      30.71

_exptl_crystal_description       platelet
_exptl_crystal_colour            yellow

_exptl_crystal_density_diffrn    1.386
_exptl_crystal_F_000             2640

_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.02
_exptl_absorpt_coefficient_mu    2.054
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
        [c.f. r.h. blessing, acta cryst. (1995), a51, 33-38]
;
_exptl_absorpt_correction_T_min  0.6675
_exptl_absorpt_correction_T_max  0.7463

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Kappa APEX II'
_diffrn_measurement_method       ω-φ
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            138108
_diffrn_reflns_av_unetI/netI     0.0668
_diffrn_reflns_av_R_equivalents  0.0922
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         1.075
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_full        25.027
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             21899
_reflns_number_gt                16338
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0158P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         21899
_refine_ls_number_parameters     1438
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0555
_refine_ls_R_factor_gt           0.0305
_refine_ls_wR_factor_ref         0.0604
_refine_ls_wR_factor_gt          0.0549
_refine_ls_goodness_of_fit_ref   0.957
_refine_ls_restrained_S_all      0.957
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.5799(3) 0.67830(18) 0.75286(15) 0.0174(9) Uani 1 1 d . . . . .
C2 C 0.4344(3) 0.94667(18) 0.86405(14) 0.0158(9) Uani 1 1 d . . . . .
H2A H 0.442283 0.991849 0.840880 0.019 Uiso 1 1 calc R U . . .
H2B H 0.362829 0.941142 0.882472 0.019 Uiso 1 1 calc R U . . .
C3 C 0.5931(3) 0.90471(18) 0.77595(14) 0.0137(8) Uani 1 1 d . . . . .
C4 C 0.5864(3) 0.86735(17) 0.98728(14) 0.0119(8) Uani 1 1 d . . . . .
C5 C 0.4097(3) 0.81333(19) 0.50989(14) 0.0181(9) Uani 1 1 d . . . . .
H5 H 0.433358 0.766024 0.509150 0.022 Uiso 1 1 calc R U . . .
C6 C 0.5368(3) 0.91060(18) 0.33543(14) 0.0159(9) Uani 1 1 d . . . . .
H6A H 0.547103 0.950835 0.306968 0.019 Uiso 1 1 calc R U . . .
H6B H 0.465353 0.909838 0.354705 0.019 Uiso 1 1 calc R U . . .
C7 C 0.5003(3) 0.79394(19) 0.20712(15) 0.0211(9) Uani 1 1 d . . . . .
H7 H 0.569113 0.788060 0.190410 0.025 Uiso 1 1 calc R U . . .
C8 C 0.6055(3) 0.91789(18) 0.37743(14) 0.0145(8) Uani 1 1 d . . . . .
H8A H 0.590298 0.962260 0.396269 0.017 Uiso 1 1 calc R U . . .
H8B H 0.676874 0.918927 0.358031 0.017 Uiso 1 1 calc R U . . .
C9 C 0.5146(3) 0.58537(19) 0.85037(14) 0.0179(9) Uani 1 1 d . . . . .
H9A H 0.493466 0.546270 0.830753 0.021 Uiso 1 1 calc R U . . .
H9B H 0.588201 0.582022 0.847705 0.021 Uiso 1 1 calc R U . . .
C10 C 0.5682(3) 0.86714(18) 1.04515(14) 0.0157(9) Uani 1 1 d . . . . .
H10 H 0.501303 0.862895 1.066027 0.019 Uiso 1 1 calc R U . . .
C11 C 0.6194(3) 0.97573(19) 0.76689(15) 0.0196(9) Uani 1 1 d . . . . .
H11 H 0.577056 1.009957 0.786206 0.023 Uiso 1 1 calc R U . . .
C12 C 0.4254(3) 0.93408(19) 0.47462(14) 0.0153(8) Uani 1 1 d . . . . .
H12 H 0.459749 0.970379 0.449668 0.018 Uiso 1 1 calc R U . . .
C13 C 0.3893(3) 0.88391(18) 0.77165(14) 0.0134(8) Uani 1 1 d . . . . .
C14 C 0.4663(3) 0.62985(18) 0.50975(14) 0.0134(8) Uani 1 1 d . . . . .
C15 C 0.5003(3) 0.94653(19) 0.90776(14) 0.0170(9) Uani 1 1 d . . . . .
H15A H 0.479728 0.985221 0.932563 0.020 Uiso 1 1 calc R U . . .
H15B H 0.571638 0.953852 0.889302 0.020 Uiso 1 1 calc R U . . .
C16 C 0.2858(3) 0.88796(18) 0.79192(15) 0.0167(9) Uani 1 1 d . . . . .
H16 H 0.260822 0.887181 0.830934 0.020 Uiso 1 1 calc R U . . .
C17 C 0.3079(3) 0.70911(19) 0.78121(14) 0.0165(9) Uani 1 1 d . . . . .
H17 H 0.322240 0.754611 0.791366 0.020 Uiso 1 1 calc R U . . .
C18 C 0.1232(3) 0.63233(19) 0.95776(14) 0.0152(8) Uani 1 1 d . . . . .
C19 C 0.3703(3) 0.65274(19) 0.79019(13) 0.0134(8) Uani 1 1 d . . . . .
C20 C 0.4236(3) 0.88493(19) 0.71405(15) 0.0209(9) Uani 1 1 d . . . . .
H20 H 0.493643 0.881677 0.699223 0.025 Uiso 1 1 calc R U . . .
C21 C 0.0863(3) 0.57804(19) 0.99760(14) 0.0153(8) Uani 1 1 d . . . . .
H21 H 0.101973 0.530609 0.989266 0.018 Uiso 1 1 calc R U . . .
C22 C 1.0643(3) 0.7317(2) 0.39194(15) 0.0235(10) Uani 1 1 d . . . . .
C23 C 0.2028(3) 0.8806(2) 1.08705(16) 0.0256(10) Uani 1 1 d . . . . .
H23 H 0.145278 0.883491 1.116084 0.031 Uiso 1 1 calc R U . . .
C24 C 1.1282(3) 0.7786(2) 0.40853(16) 0.0248(10) Uani 1 1 d . . . . .
H24 H 1.174034 0.761137 0.430786 0.030 Uiso 1 1 calc R U . . .
C25 C 0.7423(3) 0.79568(19) 0.22610(14) 0.0181(9) Uani 1 1 d . . . . .
H25 H 0.724270 0.748210 0.238475 0.022 Uiso 1 1 calc R U . . .
C26 C 0.6809(3) 0.66670(19) 0.75451(15) 0.0199(9) Uani 1 1 d . . . . .
H26 H 0.699422 0.649485 0.788278 0.024 Uiso 1 1 calc R U . . .
C27 C 0.3473(3) 0.58632(19) 0.77536(14) 0.0187(9) Uani 1 1 d . . . . .
H27 H 0.389931 0.547310 0.780276 0.022 Uiso 1 1 calc R U . . .
C28 C 0.6003(3) 0.6291(2) 0.20851(15) 0.0225(9) Uani 1 1 d . . . . .
H28 H 0.529244 0.633228 0.214390 0.027 Uiso 1 1 calc R U . . .
C29 C 0.7731(3) 0.86225(19) 0.45077(17) 0.0234(10) Uani 1 1 d . . . . .
H29 H 0.795797 0.858626 0.411913 0.028 Uiso 1 1 calc R U . . .
C30 C 0.3841(3) 0.63818(18) 0.60577(15) 0.0197(9) Uani 1 1 d . . . . .
H30 H 0.387982 0.644838 0.643201 0.024 Uiso 1 1 calc R U . . .
C31 C 0.2189(3) 0.89311(19) 0.75608(15) 0.0197(9) Uani 1 1 d . . . . .
H31 H 0.148698 0.895775 0.770558 0.024 Uiso 1 1 calc R U . . .
C32 C 0.3231(3) 0.8295(2) 0.54708(15) 0.0212(9) Uani 1 1 d . . . . .
H32 H 0.288215 0.793431 0.572061 0.025 Uiso 1 1 calc R U . . .
C33 C 0.0370(3) 0.71598(18) 1.01886(15) 0.0149(8) Uani 1 1 d . . . . .
C34 C 0.3263(3) 0.7872(2) 0.20157(16) 0.0266(10) Uani 1 1 d . . . . .
H34 H 0.275839 0.776465 0.181737 0.032 Uiso 1 1 calc R U . . .
C35 C 0.7437(3) 0.87781(19) 0.70946(14) 0.0167(9) Uani 1 1 d . . . . .
H35 H 0.786097 0.843978 0.689667 0.020 Uiso 1 1 calc R U . . .
C36 C 0.7138(3) 0.91925(19) 0.23239(15) 0.0199(9) Uani 1 1 d . . . . .
H36 H 0.675202 0.957547 0.248175 0.024 Uiso 1 1 calc R U . . .
C37 C 0.2911(3) 0.62719(19) 0.59217(16) 0.0224(9) Uani 1 1 d . . . . .
H37 H 0.231447 0.626573 0.620110 0.027 Uiso 1 1 calc R U . . .
C38 C 0.2544(3) 0.8943(2) 0.69929(16) 0.0258(10) Uani 1 1 d . . . . .
H38 H 0.208709 0.897748 0.674622 0.031 Uiso 1 1 calc R U . . .
C39 C 0.7688(3) 0.9484(2) 0.70085(15) 0.0227(9) Uani 1 1 d . . . . .
H39 H 0.828081 0.963397 0.675200 0.027 Uiso 1 1 calc R U . . .
C40 C -0.0163(3) 0.7195(2) 0.86346(16) 0.0263(10) Uani 1 1 d . . . . .
H40A H -0.074532 0.712660 0.846465 0.039 Uiso 1 1 calc R U . . .
H40B H -0.026472 0.693267 0.899943 0.039 Uiso 1 1 calc R U . . .
H40C H 0.044428 0.702293 0.839416 0.039 Uiso 1 1 calc R U . . .
C41 C 0.8835(3) 0.5458(2) 0.39470(16) 0.0361(11) Uani 1 1 d . . . . .
H41A H 0.930878 0.528960 0.417937 0.054 Uiso 1 1 calc R U . . .
H41B H 0.832798 0.509380 0.395407 0.054 Uiso 1 1 calc R U . . .
H41C H 0.850290 0.588789 0.409107 0.054 Uiso 1 1 calc R U . . .
C42 C 1.0742(3) 0.6545(2) 0.41165(16) 0.0282(10) Uani 1 1 d . . . . .
H42A H 1.009925 0.637683 0.434268 0.042 Uiso 1 1 calc R U . . .
H42B H 1.126361 0.649935 0.434043 0.042 Uiso 1 1 calc R U . . .
H42C H 1.092825 0.626245 0.379324 0.042 Uiso 1 1 calc R U . . .
C43 C 0.9937(3) 0.8280(2) 0.34448(16) 0.0278(10) Uani 1 1 d . . . . .
C44 C 1.1268(3) 0.8501(2) 0.39344(16) 0.0304(11) Uani 1 1 d . . . . .
C45 C 1.1965(3) 0.8998(2) 0.41249(17) 0.0370(12) Uani 1 1 d . . . . .
H45A H 1.157616 0.928652 0.440783 0.056 Uiso 1 1 calc R U . . .
H45B H 1.230102 0.930636 0.380668 0.056 Uiso 1 1 calc R U . . .
H45C H 1.246976 0.872557 0.428377 0.056 Uiso 1 1 calc R U . . .
C46 C 0.8094(3) 0.8785(2) 0.54030(18) 0.0341(11) Uani 1 1 d . . . . .
H46 H 0.856471 0.886336 0.563058 0.041 Uiso 1 1 calc R U . . .
C47 C -0.1182(3) 0.9661(2) 0.81752(17) 0.0381(12) Uani 1 1 d . . . . .
H47A H -0.120520 1.012714 0.832411 0.057 Uiso 1 1 calc R U . . .
H47B H -0.186706 0.947657 0.822386 0.057 Uiso 1 1 calc R U . . .
H47C H -0.087181 0.970145 0.777823 0.057 Uiso 1 1 calc R U . . .
C48 C 0.8429(3) 0.8723(2) 0.48376(18) 0.0305(11) Uani 1 1 d . . . . .
H48 H 0.912659 0.874828 0.467769 0.037 Uiso 1 1 calc R U . . .
C49 C 1.0590(3) 0.8739(2) 0.36044(16) 0.0319(11) Uani 1 1 d . . . . .
H49 H 1.057632 0.922635 0.348733 0.038 Uiso 1 1 calc R U . . .
C50 C 0.5768(3) 0.55073(18) 0.42351(13) 0.0144(8) Uani 1 1 d . . . . .
H50A H 0.609891 0.515219 0.445271 0.017 Uiso 1 1 calc R U . . .
H50B H 0.506598 0.535389 0.425816 0.017 Uiso 1 1 calc R U . . .
C51 C 0.6326(3) 0.55594(18) 0.36256(13) 0.0140(8) Uani 1 1 d . . . . .
H51A H 0.626995 0.510807 0.345636 0.017 Uiso 1 1 calc R U . . .
H51B H 0.704759 0.565807 0.360365 0.017 Uiso 1 1 calc R U . . .
C52 C 0.6469(3) 0.62168(18) 0.25369(13) 0.0127(8) Uani 1 1 d . . . . .
C53 C 0.4544(3) 0.59129(18) 0.31886(13) 0.0125(8) Uani 1 1 d . . . . .
C54 C 0.4353(3) 0.51859(19) 0.32545(14) 0.0179(9) Uani 1 1 d . . . . .
H54 H 0.484445 0.487228 0.335937 0.021 Uiso 1 1 calc R U . . .
C110 C 0.3724(3) 0.61850(18) 0.49654(15) 0.0153(8) Uani 1 1 d . . . . .
H110 H 0.367753 0.611674 0.459246 0.018 Uiso 1 1 calc R U . . .
C111 C 0.6821(3) 0.62839(19) 0.48967(14) 0.0143(8) Uani 1 1 d . . . . .
C112 C 0.7782(3) 0.5580(2) 0.54672(15) 0.0231(10) Uani 1 1 d . . . . .
H112 H 0.787198 0.515285 0.567758 0.028 Uiso 1 1 calc R U . . .
C113 C 0.6837(3) 0.85042(19) 0.25033(14) 0.0153(9) Uani 1 1 d . . . . .
C114 C 0.4680(3) 0.61517(19) 1.06201(14) 0.0178(9) Uani 1 1 d . . . . .
H114 H 0.539206 0.611743 1.055556 0.021 Uiso 1 1 calc R U . . .
C115 C 0.7650(3) 0.6756(2) 0.99034(15) 0.0192(9) Uani 1 1 d . . . . .
H115 H 0.797364 0.710555 1.006308 0.023 Uiso 1 1 calc R U . . .
C116 C 0.6697(3) 0.68789(19) 0.97910(14) 0.0155(9) Uani 1 1 d . . . . .
H116 H 0.637720 0.731828 0.987120 0.019 Uiso 1 1 calc R U . . .
C117 C 0.7455(3) 0.8785(2) 1.04282(15) 0.0221(9) Uani 1 1 d . . . . .
H117 H 0.799229 0.882434 1.061867 0.027 Uiso 1 1 calc R U . . .
C118 C 0.6960(3) 0.56595(19) 0.52159(14) 0.0189(9) Uani 1 1 d . . . . .
H118 H 0.648348 0.528800 0.525936 0.023 Uiso 1 1 calc R U . . .
C119 C 0.7065(3) 0.9970(2) 0.73007(16) 0.0252(10) Uani 1 1 d . . . . .
H119 H 0.723847 1.045644 0.724775 0.030 Uiso 1 1 calc R U . . .
C120 C 0.7519(3) 0.68200(19) 0.48521(14) 0.0177(9) Uani 1 1 d . . . . .
H120 H 0.743366 0.724782 0.464170 0.021 Uiso 1 1 calc R U . . .
C121 C 0.5545(3) 0.70348(19) 0.70301(14) 0.0211(9) Uani 1 1 d . . . . .
H121 H 0.485868 0.711343 0.701413 0.025 Uiso 1 1 calc R U . . .
C122 C 0.6705(3) 0.85741(18) 0.47350(15) 0.0153(9) Uani 1 1 d . . . . .
C123 C 0.8258(3) 0.8090(2) 0.18465(14) 0.0204(9) Uani 1 1 d . . . . .
H123 H 0.863123 0.770901 0.167648 0.024 Uiso 1 1 calc R U . . .
C124 C 0.6691(3) 0.57321(19) 0.94485(14) 0.0176(9) Uani 1 1 d . . . . .
H124 H 0.636809 0.537459 0.929728 0.021 Uiso 1 1 calc R U . . .
C125 C 0.0654(3) 0.82180(19) 0.90000(15) 0.0181(9) Uani 1 1 d . . . . .
C126 C 0.8121(3) 0.6122(2) 0.97804(15) 0.0216(9) Uani 1 1 d . . . . .
H126 H 0.877481 0.603487 0.985227 0.026 Uiso 1 1 calc R U . . .
C210 C 0.2864(3) 0.61723(19) 0.53797(15) 0.0199(9) Uani 1 1 d . . . . .
H210 H 0.223020 0.609342 0.528723 0.024 Uiso 1 1 calc R U . . .
C212 C -0.0046(3) 0.7972(2) 0.87047(15) 0.0189(9) Uani 1 1 d . . . . .
C213 C 0.7641(3) 0.5614(2) 0.95524(15) 0.0221(9) Uani 1 1 d . . . . .
H213 H 0.797066 0.517937 0.946675 0.026 Uiso 1 1 calc R U . . .
C214 C 0.1341(3) 0.9280(2) 0.93961(15) 0.0236(10) Uani 1 1 d . . . . .
H21A H 0.171088 0.967875 0.917711 0.035 Uiso 1 1 calc R U . . .
H21B H 0.181768 0.892562 0.949597 0.035 Uiso 1 1 calc R U . . .
H21C H 0.092260 0.944574 0.973572 0.035 Uiso 1 1 calc R U . . .
C215 C 0.2251(3) 0.6997(2) 0.75760(15) 0.0221(9) Uani 1 1 d . . . . .
H215 H 0.184558 0.739057 0.750348 0.027 Uiso 1 1 calc R U . . .
C216 C 0.8067(3) 0.6151(2) 0.18977(14) 0.0208(9) Uani 1 1 d . . . . .
H216 H 0.877690 0.610099 0.183564 0.025 Uiso 1 1 calc R U . . .
C217 C 0.7083(3) 0.8732(2) 0.56382(17) 0.0300(11) Uani 1 1 d . . . . .
H217 H 0.686029 0.877179 0.602662 0.036 Uiso 1 1 calc R U . . .
C218 C 0.3362(3) 0.9371(2) 1.02007(16) 0.0238(10) Uani 1 1 d . . . . .
H218 H 0.369603 0.979314 1.003458 0.029 Uiso 1 1 calc R U . . .
C219 C 0.2622(3) 0.5771(2) 0.75346(15) 0.0213(9) Uani 1 1 d . . . . .
H219 H 0.246049 0.531368 0.744527 0.026 Uiso 1 1 calc R U . . .
C220 C 0.4118(3) 0.6002(2) 1.11549(15) 0.0223(9) Uani 1 1 d . . . . .
H220 H 0.444899 0.586752 1.145163 0.027 Uiso 1 1 calc R U . . .
C221 C 0.2612(3) 0.62323(19) 1.08210(15) 0.0203(9) Uani 1 1 d . . . . .
H221 H 0.189930 0.625913 1.088731 0.024 Uiso 1 1 calc R U . . .
C222 C 0.6395(3) 0.86233(19) 0.53093(15) 0.0237(10) Uani 1 1 d . . . . .
H222 H 0.570106 0.858106 0.547513 0.028 Uiso 1 1 calc R U . . .
C223 C 0.8342(3) 0.6745(2) 0.51090(15) 0.0228(9) Uani 1 1 d . . . . .
H223 H 0.880856 0.712122 0.507580 0.027 Uiso 1 1 calc R U . . .
C224 C 0.7650(3) 0.87798(19) 0.98531(15) 0.0175(9) Uani 1 1 d . . . . .
H224 H 0.832178 0.881167 0.964788 0.021 Uiso 1 1 calc R U . . .
C225 C 0.0676(3) 0.89529(19) 0.90548(14) 0.0176(9) Uani 1 1 d . . . . .
C226 C 0.3566(3) 0.8906(2) 0.67849(16) 0.0264(10) Uani 1 1 d . . . . .
H226 H 0.380994 0.892010 0.639401 0.032 Uiso 1 1 calc R U . . .
C310 C 0.7995(3) 0.9327(2) 0.19176(15) 0.0237(10) Uani 1 1 d . . . . .
H310 H 0.819754 0.980080 0.180485 0.028 Uiso 1 1 calc R U . . .
C311 C 0.7596(3) 0.6226(2) 0.14507(15) 0.0255(10) Uani 1 1 d . . . . .
H311 H 0.797618 0.622288 0.108145 0.031 Uiso 1 1 calc R U . . .
C312 C -0.0065(3) 0.53167(19) 1.09176(15) 0.0212(9) Uani 1 1 d . . . . .
H31A H 0.022185 0.487184 1.077892 0.032 Uiso 1 1 calc R U . . .
H31B H -0.080018 0.528756 1.099358 0.032 Uiso 1 1 calc R U . . .
H31C H 0.016117 0.540289 1.126116 0.032 Uiso 1 1 calc R U . . .
C313 C 0.2997(3) 0.8118(2) 0.25433(16) 0.0242(10) Uani 1 1 d . . . . .
H313 H 0.230823 0.818046 0.270612 0.029 Uiso 1 1 calc R U . . .
C314 C 0.2526(3) 0.9411(2) 1.06237(16) 0.0306(11) Uani 1 1 d . . . . .
H314 H 0.229292 0.985841 1.074544 0.037 Uiso 1 1 calc R U . . .
C315 C -0.0572(3) 0.9167(2) 0.84811(15) 0.0226(10) Uani 1 1 d . . . . .
C316 C 0.2750(3) 0.5367(2) 0.30070(15) 0.0251(10) Uani 1 1 d . . . . .
H316 H 0.213986 0.518246 0.294357 0.030 Uiso 1 1 calc R U . . .
C317 C 0.8479(3) 0.6124(2) 0.54125(16) 0.0260(10) Uani 1 1 d . . . . .
H317 H 0.904595 0.606789 0.558318 0.031 Uiso 1 1 calc R U . . .
C318 C 0.0068(3) 0.9405(2) 0.87954(15) 0.0216(9) Uani 1 1 d . . . . .
H318 H 0.009669 0.989713 0.883708 0.026 Uiso 1 1 calc R U . . .
C319 C 0.0276(3) 0.59087(19) 1.04892(15) 0.0160(9) Uani 1 1 d . . . . .
C320 C 1.0463(3) 0.7119(2) 0.23027(16) 0.0316(11) Uani 1 1 d . . . . .
H32A H 1.093060 0.734834 0.249068 0.047 Uiso 1 1 calc R U . . .
H32B H 0.985157 0.740446 0.232316 0.047 Uiso 1 1 calc R U . . .
H32C H 1.078165 0.707551 0.191185 0.047 Uiso 1 1 calc R U . . .
C321 C 0.9927(3) 0.7548(2) 0.36045(15) 0.0251(10) Uani 1 1 d . . . . .
C322 C 0.3085(3) 0.60490(19) 1.12561(15) 0.0194(9) Uani 1 1 d . . . . .
H322 H 0.270286 0.595564 1.162219 0.023 Uiso 1 1 calc R U . . .
C323 C 0.9599(3) 0.6307(2) 0.31274(16) 0.0258(10) Uani 1 1 d . . . . .
C324 C -0.0635(3) 0.8439(2) 0.84486(15) 0.0245(10) Uani 1 1 d . . . . .
H324 H -0.109128 0.825858 0.824657 0.029 Uiso 1 1 calc R U . . .
C325 C 1.0196(3) 0.6394(2) 0.25843(16) 0.0259(10) Uani 1 1 d . . . . .
C958 C 0.9247(4) 0.8603(2) 0.30715(17) 0.0446(13) Uani 1 1 d . . . . .
H95A H 0.905291 0.908052 0.317785 0.067 Uiso 1 1 calc R U . . .
H95B H 0.864407 0.831056 0.311547 0.067 Uiso 1 1 calc R U . . .
H95C H 0.960421 0.862461 0.268217 0.067 Uiso 1 1 calc R U . . .
C959 C 1.0712(3) 0.4491(2) 0.22004(18) 0.0419(13) Uani 1 1 d . . . . .
H95D H 1.073001 0.407837 0.246112 0.063 Uiso 1 1 calc R U . . .
H95E H 1.139021 0.458988 0.198390 0.063 Uiso 1 1 calc R U . . .
H95F H 1.026310 0.439625 0.194802 0.063 Uiso 1 1 calc R U . . .
C963 C 1.0328(3) 0.5122(2) 0.25211(17) 0.0301(10) Uani 1 1 d . . . . .
C964 C 1.0539(3) 0.5807(2) 0.22977(16) 0.0286(10) Uani 1 1 d . . . . .
H964 H 1.093484 0.587749 0.193267 0.034 Uiso 1 1 calc R U . . .
C967 C 0.9769(3) 0.5038(2) 0.30532(17) 0.0326(11) Uani 1 1 d . . . . .
H967 H 0.963210 0.457425 0.322088 0.039 Uiso 1 1 calc R U . . .
C968 C 0.7547(3) 0.6803(2) 0.70680(16) 0.0259(10) Uani 1 1 d . . . . .
H968 H 0.823398 0.671808 0.707982 0.031 Uiso 1 1 calc R U . . .
C969 C 0.2012(3) 0.6332(2) 0.74454(15) 0.0227(10) Uani 1 1 d . . . . .
H969 H 0.143087 0.626487 0.729540 0.027 Uiso 1 1 calc R U . . .
C970 C 0.9393(3) 0.5618(2) 0.33587(16) 0.0269(10) Uani 1 1 d . . . . .
C971 C 0.7285(3) 0.7060(2) 0.65788(17) 0.0294(11) Uani 1 1 d . . . . .
H971 H 0.779483 0.716033 0.625697 0.035 Uiso 1 1 calc R U . . .
C972 C 0.0023(3) 0.79039(19) 1.03299(15) 0.0245(10) Uani 1 1 d . . . . .
H97A H -0.046329 0.806715 1.010338 0.037 Uiso 1 1 calc R U . . .
H97B H 0.060359 0.822245 1.025199 0.037 Uiso 1 1 calc R U . . .
H97C H -0.029423 0.790025 1.072517 0.037 Uiso 1 1 calc R U . . .
C973 C 0.6567(3) 0.6304(2) 0.15453(15) 0.0296(11) Uani 1 1 d . . . . .
H973 H 0.623914 0.636812 0.123877 0.036 Uiso 1 1 calc R U . . .
C974 C 0.2872(3) 0.8975(2) 0.54810(15) 0.0223(9) Uani 1 1 d . . . . .
H974 H 0.227452 0.908394 0.573608 0.027 Uiso 1 1 calc R U . . .
C975 C 0.2928(3) 0.6086(2) 0.29368(15) 0.0217(9) Uani 1 1 d . . . . .
H975 H 0.243718 0.639549 0.282608 0.026 Uiso 1 1 calc R U . . .
C976 C 0.8556(3) 0.87809(19) 0.16763(15) 0.0191(9) Uani 1 1 d . . . . .
H976 H 0.914033 0.887518 0.139604 0.023 Uiso 1 1 calc R U . . .
C977 C 0.1895(3) 0.61329(19) 0.90364(14) 0.0212(9) Uani 1 1 d . . . . .
H97D H 0.150764 0.617265 0.873967 0.032 Uiso 1 1 calc R U . . .
H97E H 0.213627 0.564729 0.907831 0.032 Uiso 1 1 calc R U . . .
H97F H 0.247030 0.645557 0.894058 0.032 Uiso 1 1 calc R U . . .
C978 C 0.2370(3) 0.8167(2) 1.06933(15) 0.0214(9) Uani 1 1 d . . . . .
H978 H 0.203483 0.774731 1.086344 0.026 Uiso 1 1 calc R U . . .
C979 C 0.3461(3) 0.4919(2) 0.31693(15) 0.0239(10) Uani 1 1 d . . . . .
H979 H 0.333695 0.442555 0.322262 0.029 Uiso 1 1 calc R U . . .
C980 C 0.6476(3) 0.87312(19) 1.07231(15) 0.0216(9) Uani 1 1 d . . . . .
H980 H 0.634410 0.873551 1.111720 0.026 Uiso 1 1 calc R U . . .
C981 C 0.4264(3) 0.7785(2) 0.17811(16) 0.0263(10) Uani 1 1 d . . . . .
H981 H 0.445024 0.761901 0.141925 0.032 Uiso 1 1 calc R U . . .
C982 C 0.6289(3) 0.7174(2) 0.65512(16) 0.0261(10) Uani 1 1 d . . . . .
H982 H 0.611105 0.734490 0.621140 0.031 Uiso 1 1 calc R U . . .
C983 C 0.3204(3) 0.81246(19) 1.02672(14) 0.0182(9) Uani 1 1 d . . . . .
H983 H 0.342637 0.767559 1.014458 0.022 Uiso 1 1 calc R U . . .
C984 C 0.0045(3) 0.66092(19) 1.05894(15) 0.0166(9) Uani 1 1 d . . . . .
H984 H -0.034522 0.671604 1.093997 0.020 Uiso 1 1 calc R U . . .
C985 C 0.7517(3) 0.61481(18) 0.24343(15) 0.0168(9) Uani 1 1 d . . . . .
H985 H 0.785390 0.609892 0.273817 0.020 Uiso 1 1 calc R U . . .
C986 C 0.4710(3) 0.63946(18) 0.56491(14) 0.0152(8) Uani 1 1 d . . . . .
H986 H 0.534221 0.646929 0.574509 0.018 Uiso 1 1 calc R U . . .
C987 C 0.6575(3) 0.85593(19) 0.74662(14) 0.0172(9) Uani 1 1 d . . . . .
H987 H 0.641578 0.807070 0.752381 0.021 Uiso 1 1 calc R U . . .
C988 C 0.3735(3) 0.82716(19) 0.28343(15) 0.0191(9) Uani 1 1 d . . . . .
H988 H 0.354567 0.844206 0.319448 0.023 Uiso 1 1 calc R U . . .
C989 C 0.3817(3) 0.6356(2) 0.30273(14) 0.0180(9) Uani 1 1 d . . . . .
H989 H 0.393200 0.685063 0.297830 0.022 Uiso 1 1 calc R U . . .
C990 C 0.3384(3) 0.9499(2) 0.51180(15) 0.0201(9) Uani 1 1 d . . . . .
H990 H 0.313690 0.996974 0.512401 0.024 Uiso 1 1 calc R U . . .
C991 C 0.0999(3) 0.70330(19) 0.96776(14) 0.0145(8) Uani 1 1 d . . . . .
C992 C 0.6196(3) 0.63713(18) 0.95627(13) 0.0121(8) Uani 1 1 d . . . . .
C993 C 0.4214(3) 0.63495(18) 1.01814(14) 0.0131(8) Uani 1 1 d . . . . .
C994 C 0.6861(3) 0.87284(18) 0.95795(15) 0.0151(9) Uani 1 1 d . . . . .
H994 H 0.699817 0.873026 0.918498 0.018 Uiso 1 1 calc R U . . .
C995 C 0.3722(3) 0.87279(18) 1.00149(14) 0.0124(8) Uani 1 1 d . . . . .
C996 C 0.4609(3) 0.57893(18) 0.91178(14) 0.0153(9) Uani 1 1 d . . . . .
H99A H 0.482504 0.535150 0.930413 0.018 Uiso 1 1 calc R U . . .
H99B H 0.387272 0.576467 0.914439 0.018 Uiso 1 1 calc R U . . .
C997 C 0.3167(3) 0.63782(18) 1.02867(15) 0.0188(9) Uani 1 1 d . . . . .
H997 H 0.283022 0.649890 0.998982 0.023 Uiso 1 1 calc R U . . .
C998 C 0.4630(3) 0.86583(18) 0.47338(14) 0.0127(8) Uani 1 1 d . . . . .
C999 C 0.4750(3) 0.81788(18) 0.26036(14) 0.0153(9) Uani 1 1 d . . . . .
N1 N 0.7254(2) 0.72462(15) 0.36069(11) 0.0141(7) Uani 1 1 d . . . . .
N2A N 0.8127(13) 0.7004(5) 0.3485(7) 0.019(2) Uani 0.5 1 d . . P A 1
N2B N 0.8172(13) 0.7287(5) 0.3554(7) 0.019(2) Uani 0.5 1 d . . P A 2
N3 N 0.3342(2) 0.76885(14) 0.90020(11) 0.0109(7) Uani 1 1 d . . . . .
N4 N 0.2436(2) 0.78311(16) 0.90352(12) 0.0175(7) Uani 1 1 d . . . . .
P1 P 0.57043(7) 0.82712(5) 0.30256(4) 0.0132(2) Uani 1 1 d . . . . .
P2 P 0.58215(7) 0.84125(5) 0.42885(4) 0.0129(2) Uani 1 1 d . . . . .
P3 P 0.57582(7) 0.62790(5) 0.32494(4) 0.0114(2) Uani 1 1 d . . . . .
P4 P 0.57736(7) 0.63790(5) 0.45299(4) 0.0121(2) Uani 1 1 d . . . . .
P5 P 0.48529(7) 0.86060(5) 0.94863(4) 0.0119(2) Uani 1 1 d . . . . .
P6 P 0.47468(7) 0.87249(5) 0.82031(4) 0.0125(2) Uani 1 1 d . . . . .
P7 P 0.48301(7) 0.67094(5) 0.81724(4) 0.0129(2) Uani 1 1 d . . . . .
P8 P 0.49209(7) 0.65645(5) 0.94649(4) 0.0125(2) Uani 1 1 d . . . . .
Cl1 Cl 0.40311(7) 0.74178(5) 0.39816(4) 0.0177(2) Uani 1 1 d . . . . .
Cl2 Cl 0.65658(7) 0.76547(5) 0.86043(4) 0.0173(2) Uani 1 1 d . . . . .
W1 W 0.58749(2) 0.73316(2) 0.37663(2) 0.01102(4) Uani 1 1 d . . . . .
W2 W 0.47165(2) 0.76451(2) 0.88516(2) 0.01119(4) Uani 1 1 d . . . . .
B1 B 0.9172(4) 0.7010(3) 0.34329(18) 0.0281(12) Uani 1 1 d . . . . .
B2 B 0.1408(3) 0.7677(2) 0.92376(17) 0.0182(10) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C121 1.390(5) . ?
C1 C26 1.395(5) . ?
C1 P7 1.841(4) . ?
C2 C15 1.531(5) . ?
C2 P6 1.844(3) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C11 1.391(5) . ?
C3 C987 1.400(5) . ?
C3 P6 1.837(4) . ?
C4 C10 1.394(5) . ?
C4 C994 1.401(5) . ?
C4 P5 1.832(4) . ?
C5 C32 1.382(5) . ?
C5 C998 1.397(5) . ?
C5 H5 0.9500 . ?
C6 C8 1.539(5) . ?
C6 P1 1.841(3) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C981 1.389(5) . ?
C7 C999 1.392(5) . ?
C7 H7 0.9500 . ?
C8 P2 1.845(3) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C996 1.536(5) . ?
C9 P7 1.849(3) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C980 1.388(5) . ?
C10 H10 0.9500 . ?
C11 C119 1.383(5) . ?
C11 H11 0.9500 . ?
C12 C990 1.384(5) . ?
C12 C998 1.387(5) . ?
C12 H12 0.9500 . ?
C13 C16 1.396(5) . ?
C13 C20 1.398(5) . ?
C13 P6 1.827(3) . ?
C14 C986 1.396(5) . ?
C14 C110 1.400(5) . ?
C14 P4 1.837(4) . ?
C15 P5 1.846(4) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C31 1.386(5) . ?
C16 H16 0.9500 . ?
C17 C215 1.385(5) . ?
C17 C19 1.389(5) . ?
C17 H17 0.9500 . ?
C18 C21 1.395(5) . ?
C18 C991 1.408(5) . ?
C18 C977 1.513(5) . ?
C19 C27 1.395(5) . ?
C19 P7 1.834(4) . ?
C20 C226 1.382(5) . ?
C20 H20 0.9500 . ?
C21 C319 1.385(5) . ?
C21 H21 0.9500 . ?
C22 C24 1.390(5) . ?
C22 C321 1.407(5) . ?
C22 C42 1.524(5) . ?
C23 C978 1.364(5) . ?
C23 C314 1.379(5) . ?
C23 H23 0.9500 . ?
C24 C44 1.382(5) . ?
C24 H24 0.9500 . ?
C25 C123 1.376(5) . ?
C25 C113 1.394(5) . ?
C25 H25 0.9500 . ?
C26 C968 1.392(5) . ?
C26 H26 0.9500 . ?
C27 C219 1.387(5) . ?
C27 H27 0.9500 . ?
C28 C52 1.383(5) . ?
C28 C973 1.391(5) . ?
C28 H28 0.9500 . ?
C29 C48 1.389(5) . ?
C29 C122 1.395(5) . ?
C29 H29 0.9500 . ?
C30 C986 1.386(5) . ?
C30 C37 1.392(5) . ?
C30 H30 0.9500 . ?
C31 C38 1.381(5) . ?
C31 H31 0.9500 . ?
C32 C974 1.374(5) . ?
C32 H32 0.9500 . ?
C33 C984 1.396(5) . ?
C33 C991 1.404(5) . ?
C33 C972 1.525(5) . ?
C34 C981 1.378(5) . ?
C34 C313 1.387(5) . ?
C34 H34 0.9500 . ?
C35 C39 1.379(5) . ?
C35 C987 1.381(5) . ?
C35 H35 0.9500 . ?
C36 C310 1.386(5) . ?
C36 C113 1.390(5) . ?
C36 H36 0.9500 . ?
C37 C210 1.374(5) . ?
C37 H37 0.9500 . ?
C38 C226 1.381(5) . ?
C38 H38 0.9500 . ?
C39 C119 1.383(5) . ?
C39 H39 0.9500 . ?
C40 C212 1.512(5) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C970 1.503(5) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 C49 1.383(6) . ?
C43 C321 1.416(5) . ?
C43 C958 1.532(5) . ?
C44 C49 1.396(5) . ?
C44 C45 1.509(5) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 C217 1.380(6) . ?
C46 C48 1.386(6) . ?
C46 H46 0.9500 . ?
C47 C315 1.504(5) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48 0.9500 . ?
C49 H49 0.9500 . ?
C50 C51 1.534(4) . ?
C50 P4 1.856(3) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 P3 1.842(3) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 C985 1.401(5) . ?
C52 P3 1.833(3) . ?
C53 C989 1.388(5) . ?
C53 C54 1.401(5) . ?
C53 P3 1.836(4) . ?
C54 C979 1.380(5) . ?
C54 H54 0.9500 . ?
C110 C210 1.386(5) . ?
C110 H110 0.9500 . ?
C111 C120 1.385(5) . ?
C111 C118 1.407(5) . ?
C111 P4 1.832(4) . ?
C112 C118 1.383(5) . ?
C112 C317 1.392(5) . ?
C112 H112 0.9500 . ?
C113 P1 1.830(4) . ?
C114 C993 1.384(5) . ?
C114 C220 1.393(5) . ?
C114 H114 0.9500 . ?
C115 C126 1.379(5) . ?
C115 C116 1.390(5) . ?
C115 H115 0.9500 . ?
C116 C992 1.400(5) . ?
C116 H116 0.9500 . ?
C117 C980 1.381(5) . ?
C117 C224 1.386(5) . ?
C117 H117 0.9500 . ?
C118 H118 0.9500 . ?
C119 H119 0.9500 . ?
C120 C223 1.391(5) . ?
C120 H120 0.9500 . ?
C121 C982 1.400(5) . ?
C121 H121 0.9500 . ?
C122 C222 1.399(5) . ?
C122 P2 1.825(4) . ?
C123 C976 1.389(5) . ?
C123 H123 0.9500 . ?
C124 C213 1.377(5) . ?
C124 C992 1.398(5) . ?
C124 H124 0.9500 . ?
C125 C212 1.411(5) . ?
C125 C225 1.413(5) . ?
C125 B2 1.603(6) . ?
C126 C213 1.384(5) . ?
C126 H126 0.9500 . ?
C210 H210 0.9500 . ?
C212 C324 1.387(5) . ?
C213 H213 0.9500 . ?
C214 C225 1.517(5) . ?
C214 H21A 0.9800 . ?
C214 H21B 0.9800 . ?
C214 H21C 0.9800 . ?
C215 C969 1.384(5) . ?
C215 H215 0.9500 . ?
C216 C311 1.377(5) . ?
C216 C985 1.378(5) . ?
C216 H216 0.9500 . ?
C217 C222 1.380(5) . ?
C217 H217 0.9500 . ?
C218 C314 1.381(5) . ?
C218 C995 1.384(5) . ?
C218 H218 0.9500 . ?
C219 C969 1.374(5) . ?
C219 H219 0.9500 . ?
C220 C322 1.376(5) . ?
C220 H220 0.9500 . ?
C221 C322 1.377(5) . ?
C221 C997 1.387(5) . ?
C221 H221 0.9500 . ?
C222 H222 0.9500 . ?
C223 C317 1.382(5) . ?
C223 H223 0.9500 . ?
C224 C994 1.383(5) . ?
C224 H224 0.9500 . ?
C225 C318 1.392(5) . ?
C226 H226 0.9500 . ?
C310 C976 1.375(5) . ?
C310 H310 0.9500 . ?
C311 C973 1.377(5) . ?
C311 H311 0.9500 . ?
C312 C319 1.495(5) . ?
C312 H31A 0.9800 . ?
C312 H31B 0.9800 . ?
C312 H31C 0.9800 . ?
C313 C988 1.389(5) . ?
C313 H313 0.9500 . ?
C314 H314 0.9500 . ?
C315 C318 1.375(5) . ?
C315 C324 1.396(5) . ?
C316 C979 1.378(5) . ?
C316 C975 1.382(5) . ?
C316 H316 0.9500 . ?
C317 H317 0.9500 . ?
C318 H318 0.9500 . ?
C319 C984 1.391(5) . ?
C320 C325 1.512(5) . ?
C320 H32A 0.9800 . ?
C320 H32B 0.9800 . ?
C320 H32C 0.9800 . ?
C321 B1 1.595(6) . ?
C322 H322 0.9500 . ?
C323 C970 1.398(5) . ?
C323 C325 1.415(5) . ?
C323 B1 1.621(6) . ?
C324 H324 0.9500 . ?
C325 C964 1.386(5) . ?
C958 H95A 0.9800 . ?
C958 H95B 0.9800 . ?
C958 H95C 0.9800 . ?
C959 C963 1.510(6) . ?
C959 H95D 0.9800 . ?
C959 H95E 0.9800 . ?
C959 H95F 0.9800 . ?
C963 C967 1.373(5) . ?
C963 C964 1.387(6) . ?
C964 H964 0.9500 . ?
C967 C970 1.410(6) . ?
C967 H967 0.9500 . ?
C968 C971 1.377(5) . ?
C968 H968 0.9500 . ?
C969 H969 0.9500 . ?
C971 C982 1.381(5) . ?
C971 H971 0.9500 . ?
C972 H97A 0.9800 . ?
C972 H97B 0.9800 . ?
C972 H97C 0.9800 . ?
C973 H973 0.9500 . ?
C974 C990 1.384(5) . ?
C974 H974 0.9500 . ?
C975 C989 1.384(5) . ?
C975 H975 0.9500 . ?
C976 H976 0.9500 . ?
C977 H97D 0.9800 . ?
C977 H97E 0.9800 . ?
C977 H97F 0.9800 . ?
C978 C983 1.384(5) . ?
C978 H978 0.9500 . ?
C979 H979 0.9500 . ?
C980 H980 0.9500 . ?
C981 H981 0.9500 . ?
C982 H982 0.9500 . ?
C983 C995 1.392(5) . ?
C983 H983 0.9500 . ?
C984 H984 0.9500 . ?
C985 H985 0.9500 . ?
C986 H986 0.9500 . ?
C987 H987 0.9500 . ?
C988 C999 1.394(5) . ?
C988 H988 0.9500 . ?
C989 H989 0.9500 . ?
C990 H990 0.9500 . ?
C991 B2 1.600(5) . ?
C992 P8 1.824(4) . ?
C993 C997 1.393(5) . ?
C993 P8 1.849(3) . ?
C994 H994 0.9500 . ?
C995 P5 1.825(4) . ?
C996 P8 1.850(3) . ?
C996 H99A 0.9900 . ?
C996 H99B 0.9900 . ?
C997 H997 0.9500 . ?
C998 P2 1.837(4) . ?
C999 P1 1.834(4) . ?
N1 N2B 1.230(17) . ?
N1 N2A 1.252(17) . ?
N1 W1 1.842(3) . ?
N2A B1 1.398(17) . ?
N2B B1 1.431(18) . ?
N3 N4 1.243(4) . ?
N3 W2 1.830(3) . ?
N4 B2 1.412(5) . ?
P1 W1 2.4996(9) . ?
P2 W1 2.4916(10) . ?
P3 W1 2.4689(9) . ?
P4 W1 2.4967(9) . ?
P5 W2 2.5178(9) . ?
P6 W2 2.5015(9) . ?
P7 W2 2.5074(9) . ?
P8 W2 2.5044(9) . ?
Cl1 W1 2.4579(9) . ?
Cl2 W2 2.4616(9) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C121 C1 C26 119.0(3) . . ?
C121 C1 P7 120.0(3) . . ?
C26 C1 P7 120.6(3) . . ?
C15 C2 P6 107.9(2) . . ?
C15 C2 H2A 110.1 . . ?
P6 C2 H2A 110.1 . . ?
C15 C2 H2B 110.1 . . ?
P6 C2 H2B 110.1 . . ?
H2A C2 H2B 108.4 . . ?
C11 C3 C987 117.9(3) . . ?
C11 C3 P6 123.5(3) . . ?
C987 C3 P6 118.5(3) . . ?
C10 C4 C994 118.3(3) . . ?
C10 C4 P5 122.5(3) . . ?
C994 C4 P5 119.2(3) . . ?
C32 C5 C998 120.7(3) . . ?
C32 C5 H5 119.6 . . ?
C998 C5 H5 119.6 . . ?
C8 C6 P1 107.1(2) . . ?
C8 C6 H6A 110.3 . . ?
P1 C6 H6A 110.3 . . ?
C8 C6 H6B 110.3 . . ?
P1 C6 H6B 110.3 . . ?
H6A C6 H6B 108.6 . . ?
C981 C7 C999 120.9(4) . . ?
C981 C7 H7 119.5 . . ?
C999 C7 H7 119.5 . . ?
C6 C8 P2 107.7(2) . . ?
C6 C8 H8A 110.2 . . ?
P2 C8 H8A 110.2 . . ?
C6 C8 H8B 110.2 . . ?
P2 C8 H8B 110.2 . . ?
H8A C8 H8B 108.5 . . ?
C996 C9 P7 109.7(2) . . ?
C996 C9 H9A 109.7 . . ?
P7 C9 H9A 109.7 . . ?
C996 C9 H9B 109.7 . . ?
P7 C9 H9B 109.7 . . ?
H9A C9 H9B 108.2 . . ?
C980 C10 C4 120.1(4) . . ?
C980 C10 H10 120.0 . . ?
C4 C10 H10 120.0 . . ?
C119 C11 C3 120.7(3) . . ?
C119 C11 H11 119.7 . . ?
C3 C11 H11 119.7 . . ?
C990 C12 C998 120.7(3) . . ?
C990 C12 H12 119.6 . . ?
C998 C12 H12 119.6 . . ?
C16 C13 C20 118.1(3) . . ?
C16 C13 P6 119.8(3) . . ?
C20 C13 P6 122.0(3) . . ?
C986 C14 C110 118.9(3) . . ?
C986 C14 P4 122.3(3) . . ?
C110 C14 P4 118.6(3) . . ?
C2 C15 P5 108.4(2) . . ?
C2 C15 H15A 110.0 . . ?
P5 C15 H15A 110.0 . . ?
C2 C15 H15B 110.0 . . ?
P5 C15 H15B 110.0 . . ?
H15A C15 H15B 108.4 . . ?
C31 C16 C13 121.1(3) . . ?
C31 C16 H16 119.5 . . ?
C13 C16 H16 119.5 . . ?
C215 C17 C19 120.7(3) . . ?
C215 C17 H17 119.6 . . ?
C19 C17 H17 119.6 . . ?
C21 C18 C991 120.8(3) . . ?
C21 C18 C977 118.5(3) . . ?
C991 C18 C977 120.7(3) . . ?
C17 C19 C27 118.6(3) . . ?
C17 C19 P7 117.9(3) . . ?
C27 C19 P7 123.5(3) . . ?
C226 C20 C13 120.6(4) . . ?
C226 C20 H20 119.7 . . ?
C13 C20 H20 119.7 . . ?
C319 C21 C18 122.3(3) . . ?
C319 C21 H21 118.9 . . ?
C18 C21 H21 118.9 . . ?
C24 C22 C321 121.7(4) . . ?
C24 C22 C42 115.9(3) . . ?
C321 C22 C42 122.4(4) . . ?
C978 C23 C314 119.3(4) . . ?
C978 C23 H23 120.3 . . ?
C314 C23 H23 120.3 . . ?
C44 C24 C22 121.6(4) . . ?
C44 C24 H24 119.2 . . ?
C22 C24 H24 119.2 . . ?
C123 C25 C113 121.4(3) . . ?
C123 C25 H25 119.3 . . ?
C113 C25 H25 119.3 . . ?
C968 C26 C1 120.2(4) . . ?
C968 C26 H26 119.9 . . ?
C1 C26 H26 119.9 . . ?
C219 C27 C19 120.2(3) . . ?
C219 C27 H27 119.9 . . ?
C19 C27 H27 119.9 . . ?
C52 C28 C973 120.6(3) . . ?
C52 C28 H28 119.7 . . ?
C973 C28 H28 119.7 . . ?
C48 C29 C122 121.4(4) . . ?
C48 C29 H29 119.3 . . ?
C122 C29 H29 119.3 . . ?
C986 C30 C37 120.3(3) . . ?
C986 C30 H30 119.9 . . ?
C37 C30 H30 119.9 . . ?
C38 C31 C16 119.9(4) . . ?
C38 C31 H31 120.0 . . ?
C16 C31 H31 120.0 . . ?
C974 C32 C5 120.3(4) . . ?
C974 C32 H32 119.8 . . ?
C5 C32 H32 119.8 . . ?
C984 C33 C991 121.2(3) . . ?
C984 C33 C972 117.4(3) . . ?
C991 C33 C972 121.4(3) . . ?
C981 C34 C313 119.5(4) . . ?
C981 C34 H34 120.2 . . ?
C313 C34 H34 120.2 . . ?
C39 C35 C987 120.5(4) . . ?
C39 C35 H35 119.7 . . ?
C987 C35 H35 119.7 . . ?
C310 C36 C113 120.8(4) . . ?
C310 C36 H36 119.6 . . ?
C113 C36 H36 119.6 . . ?
C210 C37 C30 119.4(4) . . ?
C210 C37 H37 120.3 . . ?
C30 C37 H37 120.3 . . ?
C31 C38 C226 119.8(4) . . ?
C31 C38 H38 120.1 . . ?
C226 C38 H38 120.1 . . ?
C35 C39 C119 119.1(4) . . ?
C35 C39 H39 120.5 . . ?
C119 C39 H39 120.5 . . ?
C212 C40 H40A 109.5 . . ?
C212 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C212 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C970 C41 H41A 109.5 . . ?
C970 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C970 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C22 C42 H42A 109.5 . . ?
C22 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C22 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C49 C43 C321 121.9(4) . . ?
C49 C43 C958 116.3(4) . . ?
C321 C43 C958 121.9(4) . . ?
C24 C44 C49 117.7(4) . . ?
C24 C44 C45 120.4(4) . . ?
C49 C44 C45 121.8(4) . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C217 C46 C48 120.5(4) . . ?
C217 C46 H46 119.7 . . ?
C48 C46 H46 119.7 . . ?
C315 C47 H47A 109.5 . . ?
C315 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C315 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C46 C48 C29 119.2(4) . . ?
C46 C48 H48 120.4 . . ?
C29 C48 H48 120.4 . . ?
C43 C49 C44 121.2(4) . . ?
C43 C49 H49 119.4 . . ?
C44 C49 H49 119.4 . . ?
C51 C50 P4 109.8(2) . . ?
C51 C50 H50A 109.7 . . ?
P4 C50 H50A 109.7 . . ?
C51 C50 H50B 109.7 . . ?
P4 C50 H50B 109.7 . . ?
H50A C50 H50B 108.2 . . ?
C50 C51 P3 108.3(2) . . ?
C50 C51 H51A 110.0 . . ?
P3 C51 H51A 110.0 . . ?
C50 C51 H51B 110.0 . . ?
P3 C51 H51B 110.0 . . ?
H51A C51 H51B 108.4 . . ?
C28 C52 C985 118.1(3) . . ?
C28 C52 P3 121.5(3) . . ?
C985 C52 P3 120.2(3) . . ?
C989 C53 C54 118.1(3) . . ?
C989 C53 P3 119.7(3) . . ?
C54 C53 P3 121.9(3) . . ?
C979 C54 C53 120.9(4) . . ?
C979 C54 H54 119.6 . . ?
C53 C54 H54 119.6 . . ?
C210 C110 C14 119.9(3) . . ?
C210 C110 H110 120.1 . . ?
C14 C110 H110 120.1 . . ?
C120 C111 C118 118.0(3) . . ?
C120 C111 P4 120.6(3) . . ?
C118 C111 P4 121.3(3) . . ?
C118 C112 C317 120.1(4) . . ?
C118 C112 H112 119.9 . . ?
C317 C112 H112 119.9 . . ?
C36 C113 C25 117.8(3) . . ?
C36 C113 P1 124.2(3) . . ?
C25 C113 P1 118.0(3) . . ?
C993 C114 C220 120.8(3) . . ?
C993 C114 H114 119.6 . . ?
C220 C114 H114 119.6 . . ?
C126 C115 C116 119.3(4) . . ?
C126 C115 H115 120.4 . . ?
C116 C115 H115 120.4 . . ?
C115 C116 C992 121.7(3) . . ?
C115 C116 H116 119.2 . . ?
C992 C116 H116 119.2 . . ?
C980 C117 C224 119.7(4) . . ?
C980 C117 H117 120.1 . . ?
C224 C117 H117 120.1 . . ?
C112 C118 C111 120.8(4) . . ?
C112 C118 H118 119.6 . . ?
C111 C118 H118 119.6 . . ?
C11 C119 C39 120.8(4) . . ?
C11 C119 H119 119.6 . . ?
C39 C119 H119 119.6 . . ?
C111 C120 C223 121.4(4) . . ?
C111 C120 H120 119.3 . . ?
C223 C120 H120 119.3 . . ?
C1 C121 C982 120.8(4) . . ?
C1 C121 H121 119.6 . . ?
C982 C121 H121 119.6 . . ?
C29 C122 C222 118.0(4) . . ?
C29 C122 P2 119.7(3) . . ?
C222 C122 P2 122.2(3) . . ?
C25 C123 C976 120.0(3) . . ?
C25 C123 H123 120.0 . . ?
C976 C123 H123 120.0 . . ?
C213 C124 C992 120.8(3) . . ?
C213 C124 H124 119.6 . . ?
C992 C124 H124 119.6 . . ?
C212 C125 C225 116.9(3) . . ?
C212 C125 B2 120.2(3) . . ?
C225 C125 B2 122.8(3) . . ?
C115 C126 C213 120.1(4) . . ?
C115 C126 H126 120.0 . . ?
C213 C126 H126 120.0 . . ?
C37 C210 C110 121.2(4) . . ?
C37 C210 H210 119.4 . . ?
C110 C210 H210 119.4 . . ?
C324 C212 C125 121.1(4) . . ?
C324 C212 C40 117.0(4) . . ?
C125 C212 C40 121.9(3) . . ?
C124 C213 C126 120.6(4) . . ?
C124 C213 H213 119.7 . . ?
C126 C213 H213 119.7 . . ?
C225 C214 H21A 109.5 . . ?
C225 C214 H21B 109.5 . . ?
H21A C214 H21B 109.5 . . ?
C225 C214 H21C 109.5 . . ?
H21A C214 H21C 109.5 . . ?
H21B C214 H21C 109.5 . . ?
C969 C215 C17 120.3(4) . . ?
C969 C215 H215 119.9 . . ?
C17 C215 H215 119.9 . . ?
C311 C216 C985 120.6(4) . . ?
C311 C216 H216 119.7 . . ?
C985 C216 H216 119.7 . . ?
C222 C217 C46 120.0(4) . . ?
C222 C217 H217 120.0 . . ?
C46 C217 H217 120.0 . . ?
C314 C218 C995 121.1(4) . . ?
C314 C218 H218 119.4 . . ?
C995 C218 H218 119.4 . . ?
C969 C219 C27 120.7(4) . . ?
C969 C219 H219 119.6 . . ?
C27 C219 H219 119.6 . . ?
C322 C220 C114 120.4(3) . . ?
C322 C220 H220 119.8 . . ?
C114 C220 H220 119.8 . . ?
C322 C221 C997 120.6(4) . . ?
C322 C221 H221 119.7 . . ?
C997 C221 H221 119.7 . . ?
C217 C222 C122 120.9(4) . . ?
C217 C222 H222 119.5 . . ?
C122 C222 H222 119.5 . . ?
C317 C223 C120 119.9(4) . . ?
C317 C223 H223 120.0 . . ?
C120 C223 H223 120.0 . . ?
C994 C224 C117 119.7(4) . . ?
C994 C224 H224 120.2 . . ?
C117 C224 H224 120.2 . . ?
C318 C225 C125 120.2(4) . . ?
C318 C225 C214 117.5(3) . . ?
C125 C225 C214 122.2(3) . . ?
C38 C226 C20 120.6(4) . . ?
C38 C226 H226 119.7 . . ?
C20 C226 H226 119.7 . . ?
C976 C310 C36 120.6(4) . . ?
C976 C310 H310 119.7 . . ?
C36 C310 H310 119.7 . . ?
C973 C311 C216 119.2(4) . . ?
C973 C311 H311 120.4 . . ?
C216 C311 H311 120.4 . . ?
C319 C312 H31A 109.5 . . ?
C319 C312 H31B 109.5 . . ?
H31A C312 H31B 109.5 . . ?
C319 C312 H31C 109.5 . . ?
H31A C312 H31C 109.5 . . ?
H31B C312 H31C 109.5 . . ?
C34 C313 C988 120.2(4) . . ?
C34 C313 H313 119.9 . . ?
C988 C313 H313 119.9 . . ?
C23 C314 C218 120.5(4) . . ?
C23 C314 H314 119.8 . . ?
C218 C314 H314 119.8 . . ?
C318 C315 C324 117.5(3) . . ?
C318 C315 C47 122.3(4) . . ?
C324 C315 C47 120.2(4) . . ?
C979 C316 C975 119.8(4) . . ?
C979 C316 H316 120.1 . . ?
C975 C316 H316 120.1 . . ?
C223 C317 C112 119.7(4) . . ?
C223 C317 H317 120.1 . . ?
C112 C317 H317 120.1 . . ?
C315 C318 C225 122.5(4) . . ?
C315 C318 H318 118.7 . . ?
C225 C318 H318 118.7 . . ?
C21 C319 C984 117.0(3) . . ?
C21 C319 C312 120.9(3) . . ?
C984 C319 C312 122.1(3) . . ?
C325 C320 H32A 109.5 . . ?
C325 C320 H32B 109.5 . . ?
H32A C320 H32B 109.5 . . ?
C325 C320 H32C 109.5 . . ?
H32A C320 H32C 109.5 . . ?
H32B C320 H32C 109.5 . . ?
C22 C321 C43 115.8(4) . . ?
C22 C321 B1 121.4(4) . . ?
C43 C321 B1 122.8(4) . . ?
C220 C322 C221 119.3(3) . . ?
C220 C322 H322 120.3 . . ?
C221 C322 H322 120.3 . . ?
C970 C323 C325 117.6(4) . . ?
C970 C323 B1 124.3(4) . . ?
C325 C323 B1 118.1(4) . . ?
C212 C324 C315 121.5(4) . . ?
C212 C324 H324 119.3 . . ?
C315 C324 H324 119.3 . . ?
C964 C325 C323 120.0(4) . . ?
C964 C325 C320 118.7(4) . . ?
C323 C325 C320 121.3(4) . . ?
C43 C958 H95A 109.5 . . ?
C43 C958 H95B 109.5 . . ?
H95A C958 H95B 109.5 . . ?
C43 C958 H95C 109.5 . . ?
H95A C958 H95C 109.5 . . ?
H95B C958 H95C 109.5 . . ?
C963 C959 H95D 109.5 . . ?
C963 C959 H95E 109.5 . . ?
H95D C959 H95E 109.5 . . ?
C963 C959 H95F 109.5 . . ?
H95D C959 H95F 109.5 . . ?
H95E C959 H95F 109.5 . . ?
C967 C963 C964 117.2(4) . . ?
C967 C963 C959 121.1(4) . . ?
C964 C963 C959 121.8(4) . . ?
C325 C964 C963 122.8(4) . . ?
C325 C964 H964 118.6 . . ?
C963 C964 H964 118.6 . . ?
C963 C967 C970 122.1(4) . . ?
C963 C967 H967 118.9 . . ?
C970 C967 H967 118.9 . . ?
C971 C968 C26 120.2(4) . . ?
C971 C968 H968 119.9 . . ?
C26 C968 H968 119.9 . . ?
C219 C969 C215 119.4(4) . . ?
C219 C969 H969 120.3 . . ?
C215 C969 H969 120.3 . . ?
C323 C970 C967 120.3(4) . . ?
C323 C970 C41 122.5(4) . . ?
C967 C970 C41 117.1(4) . . ?
C968 C971 C982 120.7(4) . . ?
C968 C971 H971 119.7 . . ?
C982 C971 H971 119.7 . . ?
C33 C972 H97A 109.5 . . ?
C33 C972 H97B 109.5 . . ?
H97A C972 H97B 109.5 . . ?
C33 C972 H97C 109.5 . . ?
H97A C972 H97C 109.5 . . ?
H97B C972 H97C 109.5 . . ?
C311 C973 C28 120.7(4) . . ?
C311 C973 H973 119.7 . . ?
C28 C973 H973 119.7 . . ?
C32 C974 C990 119.7(4) . . ?
C32 C974 H974 120.2 . . ?
C990 C974 H974 120.2 . . ?
C316 C975 C989 120.2(4) . . ?
C316 C975 H975 119.9 . . ?
C989 C975 H975 119.9 . . ?
C310 C976 C123 119.3(4) . . ?
C310 C976 H976 120.3 . . ?
C123 C976 H976 120.3 . . ?
C18 C977 H97D 109.5 . . ?
C18 C977 H97E 109.5 . . ?
H97D C977 H97E 109.5 . . ?
C18 C977 H97F 109.5 . . ?
H97D C977 H97F 109.5 . . ?
H97E C977 H97F 109.5 . . ?
C23 C978 C983 120.4(4) . . ?
C23 C978 H978 119.8 . . ?
C983 C978 H978 119.8 . . ?
C316 C979 C54 120.1(4) . . ?
C316 C979 H979 119.9 . . ?
C54 C979 H979 119.9 . . ?
C117 C980 C10 120.9(3) . . ?
C117 C980 H980 119.5 . . ?
C10 C980 H980 119.5 . . ?
C34 C981 C7 120.3(4) . . ?
C34 C981 H981 119.8 . . ?
C7 C981 H981 119.8 . . ?
C971 C982 C121 119.2(4) . . ?
C971 C982 H982 120.4 . . ?
C121 C982 H982 120.4 . . ?
C978 C983 C995 121.2(3) . . ?
C978 C983 H983 119.4 . . ?
C995 C983 H983 119.4 . . ?
C319 C984 C33 121.8(3) . . ?
C319 C984 H984 119.1 . . ?
C33 C984 H984 119.1 . . ?
C216 C985 C52 120.8(3) . . ?
C216 C985 H985 119.6 . . ?
C52 C985 H985 119.6 . . ?
C30 C986 C14 120.4(4) . . ?
C30 C986 H986 119.8 . . ?
C14 C986 H986 119.8 . . ?
C35 C987 C3 121.0(3) . . ?
C35 C987 H987 119.5 . . ?
C3 C987 H987 119.5 . . ?
C313 C988 C999 120.7(4) . . ?
C313 C988 H988 119.6 . . ?
C999 C988 H988 119.6 . . ?
C975 C989 C53 120.8(4) . . ?
C975 C989 H989 119.6 . . ?
C53 C989 H989 119.6 . . ?
C974 C990 C12 120.2(3) . . ?
C974 C990 H990 119.9 . . ?
C12 C990 H990 119.9 . . ?
C33 C991 C18 116.8(3) . . ?
C33 C991 B2 120.3(3) . . ?
C18 C991 B2 123.0(3) . . ?
C124 C992 C116 117.5(3) . . ?
C124 C992 P8 124.1(3) . . ?
C116 C992 P8 118.3(3) . . ?
C114 C993 C997 118.2(3) . . ?
C114 C993 P8 122.8(3) . . ?
C997 C993 P8 119.0(3) . . ?
C224 C994 C4 121.3(3) . . ?
C224 C994 H994 119.4 . . ?
C4 C994 H994 119.4 . . ?
C218 C995 C983 117.4(3) . . ?
C218 C995 P5 125.1(3) . . ?
C983 C995 P5 117.4(3) . . ?
C9 C996 P8 109.3(2) . . ?
C9 C996 H99A 109.8 . . ?
P8 C996 H99A 109.8 . . ?
C9 C996 H99B 109.8 . . ?
P8 C996 H99B 109.8 . . ?
H99A C996 H99B 108.3 . . ?
C221 C997 C993 120.6(3) . . ?
C221 C997 H997 119.7 . . ?
C993 C997 H997 119.7 . . ?
C12 C998 C5 118.3(3) . . ?
C12 C998 P2 123.7(3) . . ?
C5 C998 P2 118.0(3) . . ?
C7 C999 C988 118.3(3) . . ?
C7 C999 P1 121.1(3) . . ?
C988 C999 P1 120.2(3) . . ?
N2B N1 W1 169.0(5) . . ?
N2A N1 W1 163.1(5) . . ?
N1 N2A B1 155.5(8) . . ?
N1 N2B B1 153.4(7) . . ?
N4 N3 W2 167.9(3) . . ?
N3 N4 B2 151.3(3) . . ?
C113 P1 C999 102.97(16) . . ?
C113 P1 C6 102.99(17) . . ?
C999 P1 C6 103.67(16) . . ?
C113 P1 W1 117.08(12) . . ?
C999 P1 W1 119.53(12) . . ?
C6 P1 W1 108.66(11) . . ?
C122 P2 C998 100.78(16) . . ?
C122 P2 C8 101.72(16) . . ?
C998 P2 C8 101.82(16) . . ?
C122 P2 W1 122.97(12) . . ?
C998 P2 W1 118.78(12) . . ?
C8 P2 W1 107.71(12) . . ?
C52 P3 C53 100.45(16) . . ?
C52 P3 C51 101.33(15) . . ?
C53 P3 C51 103.64(16) . . ?
C52 P3 W1 121.36(12) . . ?
C53 P3 W1 122.02(11) . . ?
C51 P3 W1 105.04(12) . . ?
C111 P4 C14 103.06(16) . . ?
C111 P4 C50 102.01(16) . . ?
C14 P4 C50 101.01(16) . . ?
C111 P4 W1 118.19(12) . . ?
C14 P4 W1 120.56(11) . . ?
C50 P4 W1 109.25(11) . . ?
C995 P5 C4 102.95(16) . . ?
C995 P5 C15 103.32(16) . . ?
C4 P5 C15 99.70(16) . . ?
C995 P5 W2 114.28(12) . . ?
C4 P5 W2 124.56(11) . . ?
C15 P5 W2 109.30(11) . . ?
C13 P6 C3 100.90(16) . . ?
C13 P6 C2 100.22(16) . . ?
C3 P6 C2 102.89(17) . . ?
C13 P6 W2 122.16(12) . . ?
C3 P6 W2 120.77(11) . . ?
C2 P6 W2 106.63(11) . . ?
C19 P7 C1 101.48(16) . . ?
C19 P7 C9 104.59(17) . . ?
C1 P7 C9 102.04(16) . . ?
C19 P7 W2 117.87(12) . . ?
C1 P7 W2 119.29(12) . . ?
C9 P7 W2 109.56(11) . . ?
C992 P8 C993 99.88(15) . . ?
C992 P8 C996 102.92(16) . . ?
C993 P8 C996 100.44(16) . . ?
C992 P8 W2 116.09(11) . . ?
C993 P8 W2 126.56(11) . . ?
C996 P8 W2 107.77(11) . . ?
N1 W1 Cl1 178.77(9) . . ?
N1 W1 P3 89.05(9) . . ?
Cl1 W1 P3 89.98(3) . . ?
N1 W1 P2 96.23(9) . . ?
Cl1 W1 P2 84.75(3) . . ?
P3 W1 P2 174.61(3) . . ?
N1 W1 P4 89.98(9) . . ?
Cl1 W1 P4 89.10(3) . . ?
P3 W1 P4 79.42(3) . . ?
P2 W1 P4 101.59(3) . . ?
N1 W1 P1 98.24(9) . . ?
Cl1 W1 P1 82.65(3) . . ?
P3 W1 P1 99.31(3) . . ?
P2 W1 P1 78.92(3) . . ?
P4 W1 P1 171.67(3) . . ?
N3 W2 Cl2 176.19(9) . . ?
N3 W2 P6 88.79(8) . . ?
Cl2 W2 P6 87.41(3) . . ?
N3 W2 P8 98.37(9) . . ?
Cl2 W2 P8 85.44(3) . . ?
P6 W2 P8 172.84(3) . . ?
N3 W2 P7 95.27(9) . . ?
Cl2 W2 P7 85.21(3) . . ?
P6 W2 P7 99.91(3) . . ?
P8 W2 P7 79.29(3) . . ?
N3 W2 P5 92.27(9) . . ?
Cl2 W2 P5 87.17(3) . . ?
P6 W2 P5 78.61(3) . . ?
P8 W2 P5 101.22(3) . . ?
P7 W2 P5 172.29(3) . . ?
N2A B1 C321 132.9(5) . . ?
N2B B1 C321 109.3(5) . . ?
N2A B1 C323 106.9(5) . . ?
N2B B1 C323 130.3(5) . . ?
C321 B1 C323 120.2(4) . . ?
N4 B2 C991 124.2(3) . . ?
N4 B2 C125 114.3(3) . . ?
C991 B2 C125 121.4(3) . . ?

_refine_diff_density_max         0.646
_refine_diff_density_min         -0.960
_refine_diff_density_rms         0.095



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

data_Amal091120
_database_code_depnum_ccdc_archive 'CCDC 2114364'
loop_
_audit_author_name
_audit_author_address
'Laure Vendier'
;Laboratoire de Chimie de Coordination, CNRS Toulouse
France
;
_audit_update_record             
;
2021-10-07 deposited with the CCDC.	2021-12-15 downloaded from the CCDC.
;
_cell_length_a                   31.524(2)
_cell_length_b                   13.0407(8)
_cell_length_c                   21.6455(14)
_cell_angle_alpha                90
_cell_angle_beta                 91.897(3)
_cell_angle_gamma                90
_cell_volume                     8893.6(10)

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 2/c 1 '
_symmetry_space_group_name_Hall  '-C 2yc'
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
x+1/2,y+1/2,z
-x+1/2,-y+1/2,-z
-x,y,-z+1/2
x,-y,z+1/2
-x+1/2,y+1/2,-z+1/2
x+1/2,-y+1/2,z+1/2

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
F 0.0171 0.0103 3.5392 10.2825 2.6412 4.2944 1.5170 0.2615 1.0243 26.1476
0.2776 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
P 0.1023 0.0942 6.4345 1.9067 4.1791 27.1570 1.7800 0.5260 1.4908 68.1645
1.1149 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
W -0.8490 6.8722 29.0818 1.7203 15.4300 9.2259 14.4327 0.3217 5.1198 57.0560
9.8875 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Cl 0.1484 0.1585 11.4604 0.0104 7.1964 1.1662 6.2556 18.5194 1.6455 47.7784
-9.5574 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
B 0.0013 0.0007 2.0545 23.2185 1.3326 1.0210 1.0979 60.3498 0.7068 0.1403
-0.1932 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            8

# Given Formula = C34 H69 B1 Cl1 F1 N7.50 P5 W1 
# Dc =      1.47 Fooo =   4044.00 Mu =     28.76 M =    986.95
# Found Formula = C38 H69 B1 Cl1 N2 P4 W1 
# Dc =      1.36 FOOO =   3736.00 Mu =     28.28 M =    907.99

_chemical_formula_sum            'C38 H69 B1 Cl1 N2 P4 W1'
_chemical_formula_moiety         'C38 H69 B1 Cl1 N2 P4 W1'
_chemical_compound_source        .
_chemical_formula_weight         907.99


_cell_measurement_reflns_used    9017
_cell_measurement_theta_min      2.32
_cell_measurement_theta_max      32.29
_cell_measurement_temperature    100

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_size_min          0.030
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_max          0.180

_exptl_crystal_density_diffrn    1.356

# Non-dispersive F(000): 
_exptl_crystal_F_000             3736
_exptl_absorpt_coefficient_mu    2.828

# Sheldrick geometric approximatio 0.75 0.92 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_absorpt_correction_T_min  0.82
_exptl_absorpt_correction_T_max  0.92
_diffrn_measurement_device_type  'Bruker Kappa Apex2'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_method       'φ & ω scans'

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'Apex2 (Bruker AXS, 2006)'
_computing_cell_refinement       'Apex2 (Bruker AXS, 2006)'
_computing_data_reduction        'Apex2 (Bruker AXS, 2006)'
_computing_structure_solution    'SHELXS 86 (Sheldrick, 1986)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        .

_diffrn_ambient_temperature      100
_diffrn_reflns_number            149547
_diffrn_reflns_av_unetI/netI     0.142
_reflns_number_total             16194
_diffrn_reflns_av_R_equivalents  0.102
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 16194 
# Theoretical number of reflections is about 34007 


_diffrn_reflns_theta_min         1.690
_diffrn_reflns_theta_max         33.176
_diffrn_measured_fraction_theta_max 0.953

_diffrn_reflns_theta_full        29.859
_diffrn_measured_fraction_theta_full 0.995


_diffrn_reflns_limit_h_min       -47
_diffrn_reflns_limit_h_max       47
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       32
_reflns_limit_h_min              -47
_reflns_limit_h_max              46
_reflns_limit_k_min              0
_reflns_limit_k_max              19
_reflns_limit_l_min              0
_reflns_limit_l_max              32


_atom_sites_solution_primary     direct #heavy,direct,difmap,geom,iterative
# _atom_sites_solution_secondary  difmap
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -2.29
_refine_diff_density_max         2.47


# The current dictionary definitions do not cover the 
# situation where the reflections used for refinement were 
# selected by a user-defined sigma threshold 

# Explicitly named reflections are ALWAYS excluded from R&wR 

# The values actually used during refinement 
# These are labelled "all" for compatibility with PLATON 

_refine_ls_number_restraints     0
_refine_ls_number_parameters     424
_refine_ls_number_reflns         16186
_refine_ls_R_factor_ref          0.0592
_refine_ls_wR_factor_ref         0.0733
_refine_ls_goodness_of_fit_ref   0.9825
_refine_ls_shift/su_max          0.0085534
_refine_ls_shift/su_mean         0.0000725


# Computed with I/sigma = -10 
_reflns_number_all               16194
_refine_ls_R_factor_all          0.0594
_refine_ls_wR_factor_all         0.0735

# Computed with I/sigma = +2 a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                12199
_refine_ls_R_factor_gt           0.0351
_refine_ls_wR_factor_gt          0.0637


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    noref #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.02P)² +21.33P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atoms attached to an atom.

# ..._refinement_flags_... 
# . no refinement constraints           S special position constraint on site
# G rigid group refinement of site      R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond)  P partial occupancy constraint


loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
W1 W 0.669924(3) 0.472270(8) 0.640042(5) 0.0087 1.0000 Uani . . . . . .
P1 P 0.73605(2) 0.49577(5) 0.58393(3) 0.0107 1.0000 Uani . . . . . .
P2 P 0.64817(2) 0.61778(5) 0.57397(3) 0.0111 1.0000 Uani . . . . . .
P3 P 0.60756(2) 0.46462(5) 0.70659(3) 0.0114 1.0000 Uani . . . . . .
P4 P 0.70014(2) 0.36892(5) 0.72766(3) 0.0116 1.0000 Uani . . . . . .
Cl1 Cl 0.69574(2) 0.61832(5) 0.70884(3) 0.0142 1.0000 Uani . . . . . .
N1 N 0.65391(7) 0.37747(16) 0.58338(10) 0.0105 1.0000 Uani . . . . . .
C37 C 0.75668(9) 0.3850(2) 0.54305(13) 0.0150 1.0000 Uani . . . . . .
H4 H 0.7692 0.3419 0.5713 0.0318 1.0000 Uiso . . . . . .
H5 H 0.7340 0.3499 0.5257 0.0318 1.0000 Uiso . . . . . .
C39 C 0.72542(9) 0.5880(2) 0.52014(13) 0.0148 1.0000 Uani . . . . . .
H18 H 0.7507 0.6147 0.5078 0.0301 1.0000 Uiso . . . . . .
H19 H 0.7134 0.5541 0.4871 0.0301 1.0000 Uiso . . . . . .
C38 C 0.78296(9) 0.5465(2) 0.62692(13) 0.0156 1.0000 Uani . . . . . .
H24 H 0.7743 0.5721 0.6635 0.0306 1.0000 Uiso . . . . . .
H20 H 0.8001 0.4906 0.6375 0.0306 1.0000 Uiso . . . . . .
C36 C 0.70705(9) 0.2298(2) 0.72103(12) 0.0146 1.0000 Uani . . . . . .
H37 H 0.7216 0.2069 0.7558 0.0289 1.0000 Uiso . . . . . .
H38 H 0.6811 0.1993 0.7207 0.0289 1.0000 Uiso . . . . . .
N2 N 0.64880(7) 0.32219(17) 0.53506(10) 0.0126 1.0000 Uani . . . . . .
C35 C 0.64484(9) 0.2143(2) 0.33921(13) 0.0162 1.0000 Uani . . . . . .
C1 C 0.78806(9) 0.4065(2) 0.49287(14) 0.0205 1.0000 Uani . . . . . .
H3 H 0.7737 0.4445 0.4585 0.0317 1.0000 Uiso . . . . . .
H1 H 0.7991 0.3419 0.4764 0.0317 1.0000 Uiso . . . . . .
H2 H 0.8116 0.4479 0.5094 0.0317 1.0000 Uiso . . . . . .
C2 C 0.69624(9) 0.6737(2) 0.54124(13) 0.0149 1.0000 Uani . . . . . .
H17 H 0.6882 0.7185 0.5059 0.0177 1.0000 Uiso . . . . . .
H6 H 0.7113 0.7164 0.5730 0.0177 1.0000 Uiso . . . . . .
C3 C 0.62249(9) 0.7307(2) 0.60719(13) 0.0175 1.0000 Uani . . . . . .
H11 H 0.5929 0.7110 0.6159 0.0210 1.0000 Uiso . . . . . .
H10 H 0.6371 0.7460 0.6469 0.0210 1.0000 Uiso . . . . . .
C4 C 0.62053(12) 0.8284(2) 0.56873(16) 0.0319 1.0000 Uani . . . . . .
H9 H 0.6497 0.8482 0.5585 0.0480 1.0000 Uiso . . . . . .
H8 H 0.6080 0.8831 0.5933 0.0480 1.0000 Uiso . . . . . .
H7 H 0.6037 0.8170 0.5312 0.0480 1.0000 Uiso . . . . . .
C5 C 0.61425(9) 0.5832(2) 0.50617(13) 0.0159 1.0000 Uani . . . . . .
H16 H 0.6172 0.5082 0.5001 0.0188 1.0000 Uiso . . . . . .
H12 H 0.5845 0.5959 0.5175 0.0188 1.0000 Uiso . . . . . .
C6 C 0.62187(10) 0.6364(2) 0.44486(13) 0.0213 1.0000 Uani . . . . . .
H15 H 0.6189 0.7108 0.4497 0.0329 1.0000 Uiso . . . . . .
H13 H 0.6010 0.6120 0.4135 0.0329 1.0000 Uiso . . . . . .
H14 H 0.6506 0.6207 0.4313 0.0329 1.0000 Uiso . . . . . .
C7 C 0.81120(10) 0.6255(2) 0.59654(15) 0.0220 1.0000 Uani . . . . . .
H22 H 0.8219 0.5983 0.5586 0.0338 1.0000 Uiso . . . . . .
H23 H 0.8350 0.6433 0.6253 0.0338 1.0000 Uiso . . . . . .
H21 H 0.7942 0.6875 0.5882 0.0338 1.0000 Uiso . . . . . .
C8 C 0.59733(9) 0.5780(2) 0.75409(13) 0.0169 1.0000 Uani . . . . . .
H25 H 0.6244 0.5960 0.7767 0.0197 1.0000 Uiso . . . . . .
H29 H 0.5907 0.6359 0.7258 0.0197 1.0000 Uiso . . . . . .
C9 C 0.56277(10) 0.5704(3) 0.80122(15) 0.0257 1.0000 Uani . . . . . .
H27 H 0.5354 0.5594 0.7793 0.0389 1.0000 Uiso . . . . . .
H28 H 0.5616 0.6358 0.8242 0.0389 1.0000 Uiso . . . . . .
H26 H 0.5690 0.5147 0.8296 0.0389 1.0000 Uiso . . . . . .
C10 C 0.55498(9) 0.4287(2) 0.67625(13) 0.0149 1.0000 Uani . . . . . .
H33 H 0.5566 0.3612 0.6558 0.0176 1.0000 Uiso . . . . . .
H34 H 0.5355 0.4222 0.7110 0.0176 1.0000 Uiso . . . . . .
C11 C 0.53580(9) 0.5050(2) 0.62999(14) 0.0200 1.0000 Uani . . . . . .
H30 H 0.5345 0.5731 0.6497 0.0305 1.0000 Uiso . . . . . .
H31 H 0.5076 0.4833 0.6168 0.0305 1.0000 Uiso . . . . . .
H32 H 0.5542 0.5096 0.5943 0.0305 1.0000 Uiso . . . . . .
C12 C 0.61735(9) 0.3643(2) 0.76551(13) 0.0161 1.0000 Uani . . . . . .
H47 H 0.5972 0.3729 0.7995 0.0194 1.0000 Uiso . . . . . .
H48 H 0.6129 0.2960 0.7471 0.0194 1.0000 Uiso . . . . . .
C13 C 0.66283(9) 0.3741(2) 0.79176(13) 0.0160 1.0000 Uani . . . . . .
H35 H 0.6691 0.3166 0.8209 0.0197 1.0000 Uiso . . . . . .
H36 H 0.6665 0.4391 0.8145 0.0197 1.0000 Uiso . . . . . .
C14 C 0.73083(10) 0.1969(2) 0.66417(14) 0.0199 1.0000 Uani . . . . . .
H41 H 0.7167 0.2271 0.6268 0.0290 1.0000 Uiso . . . . . .
H39 H 0.7308 0.1225 0.6603 0.0290 1.0000 Uiso . . . . . .
H40 H 0.7602 0.2221 0.6670 0.0290 1.0000 Uiso . . . . . .
C15 C 0.75112(9) 0.4086(2) 0.76359(13) 0.0168 1.0000 Uani . . . . . .
H46 H 0.7742 0.3797 0.7387 0.0208 1.0000 Uiso . . . . . .
H45 H 0.7533 0.4841 0.7609 0.0208 1.0000 Uiso . . . . . .
C16 C 0.75974(10) 0.3772(2) 0.83093(14) 0.0229 1.0000 Uani . . . . . .
H44 H 0.7392 0.4116 0.8571 0.0336 1.0000 Uiso . . . . . .
H43 H 0.7885 0.3975 0.8440 0.0336 1.0000 Uiso . . . . . .
H42 H 0.7566 0.3029 0.8349 0.0336 1.0000 Uiso . . . . . .
B1 B 0.61510(10) 0.2600(2) 0.51276(14) 0.0132 1.0000 Uani . . . . . .
C18 C 0.57490(9) 0.2405(2) 0.55346(12) 0.0130 1.0000 Uani . . . . . .
C19 C 0.53465(9) 0.2797(2) 0.53562(13) 0.0164 1.0000 Uani . . . . . .
C20 C 0.52909(10) 0.3443(2) 0.47838(15) 0.0240 1.0000 Uani . . . . . .
H50 H 0.5360 0.3041 0.4422 0.0351 1.0000 Uiso . . . . . .
H51 H 0.5478 0.4040 0.4821 0.0351 1.0000 Uiso . . . . . .
H49 H 0.4995 0.3674 0.4747 0.0351 1.0000 Uiso . . . . . .
C21 C 0.49961(9) 0.2595(2) 0.57116(15) 0.0207 1.0000 Uani . . . . . .
H52 H 0.4727 0.2874 0.5580 0.0248 1.0000 Uiso . . . . . .
C22 C 0.50274(10) 0.2005(2) 0.62471(14) 0.0203 1.0000 Uani . . . . . .
C23 C 0.54225(9) 0.1610(2) 0.64175(13) 0.0170 1.0000 Uani . . . . . .
H56 H 0.5450 0.1191 0.6776 0.0211 1.0000 Uiso . . . . . .
C24 C 0.57797(9) 0.1807(2) 0.60763(13) 0.0154 1.0000 Uani . . . . . .
C25 C 0.61999(10) 0.1355(2) 0.62833(14) 0.0220 1.0000 Uani . . . . . .
H54 H 0.6176 0.1071 0.6700 0.0330 1.0000 Uiso . . . . . .
H55 H 0.6417 0.1895 0.6291 0.0330 1.0000 Uiso . . . . . .
H53 H 0.6279 0.0814 0.5998 0.0330 1.0000 Uiso . . . . . .
C26 C 0.46513(10) 0.1821(3) 0.66423(17) 0.0297 1.0000 Uani . . . . . .
H57 H 0.4656 0.1112 0.6794 0.0445 1.0000 Uiso . . . . . .
H59 H 0.4389 0.1952 0.6407 0.0445 1.0000 Uiso . . . . . .
H58 H 0.4669 0.2288 0.7003 0.0445 1.0000 Uiso . . . . . .
C27 C 0.61929(8) 0.2099(2) 0.44577(13) 0.0136 1.0000 Uani . . . . . .
C28 C 0.60070(9) 0.1130(2) 0.43051(13) 0.0176 1.0000 Uani . . . . . .
C29 C 0.57652(12) 0.0494(2) 0.47586(15) 0.0275 1.0000 Uani . . . . . .
H62 H 0.5708 -0.0191 0.4586 0.0410 1.0000 Uiso . . . . . .
H61 H 0.5500 0.0827 0.4857 0.0410 1.0000 Uiso . . . . . .
H60 H 0.5942 0.0413 0.5144 0.0410 1.0000 Uiso . . . . . .
C30 C 0.60482(10) 0.0706(2) 0.37176(14) 0.0196 1.0000 Uani . . . . . .
H69 H 0.5928 0.0051 0.3637 0.0230 1.0000 Uiso . . . . . .
C31 C 0.62637(9) 0.1199(2) 0.32559(13) 0.0181 1.0000 Uani . . . . . .
C32 C 0.62964(10) 0.0715(3) 0.26256(15) 0.0266 1.0000 Uani . . . . . .
H64 H 0.6395 0.1228 0.2335 0.0405 1.0000 Uiso . . . . . .
H63 H 0.6014 0.0467 0.2489 0.0405 1.0000 Uiso . . . . . .
H65 H 0.6494 0.0141 0.2651 0.0405 1.0000 Uiso . . . . . .
C33 C 0.64141(9) 0.2587(2) 0.39780(13) 0.0140 1.0000 Uani . . . . . .
C34 C 0.66244(10) 0.3630(2) 0.40597(13) 0.0194 1.0000 Uani . . . . . .
H66 H 0.6757 0.3835 0.3677 0.0292 1.0000 Uiso . . . . . .
H68 H 0.6847 0.3586 0.4393 0.0292 1.0000 Uiso . . . . . .
H67 H 0.6415 0.4143 0.4175 0.0292 1.0000 Uiso . . . . . .

_refine_ls_extinction_method     None
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
W1 . P1 . 2.4662(7) yes
W1 . P2 . 2.4599(7) yes
W1 . P3 . 2.4774(7) yes
W1 . P4 . 2.4902(7) yes
W1 . Cl1 . 2.5352(6) yes
W1 . N1 . 1.802(2) yes
P1 . C37 . 1.825(3) yes
P1 . C39 . 1.853(3) yes
P1 . C38 . 1.844(3) yes
P2 . C2 . 1.844(3) yes
P2 . C3 . 1.838(3) yes
P2 . C5 . 1.843(3) yes
P3 . C8 . 1.836(3) yes
P3 . C10 . 1.824(3) yes
P3 . C12 . 1.845(3) yes
P4 . C36 . 1.834(3) yes
P4 . C13 . 1.850(3) yes
P4 . C15 . 1.836(3) yes
N1 . N2 . 1.276(3) yes
C37 . H4 . 0.911 no
C37 . H5 . 0.921 no
C37 . C1 . 1.519(4) yes
C39 . H18 . 0.917 no
C39 . H19 . 0.911 no
C39 . C2 . 1.527(4) yes
C38 . H24 . 0.910 no
C38 . H20 . 0.932 no
C38 . C7 . 1.525(4) yes
C36 . H37 . 0.919 no
C36 . H38 . 0.910 no
C36 . C14 . 1.524(4) yes
N2 . B1 . 1.409(4) yes
C35 . C31 . 1.390(4) yes
C35 . C33 . 1.401(4) yes
C1 . H3 . 0.992 no
C1 . H1 . 0.983 no
C1 . H2 . 0.977 no
C2 . H17 . 0.989 no
C2 . H6 . 0.993 no
C3 . H11 . 0.991 no
C3 . H10 . 0.983 no
C3 . C4 . 1.522(4) yes
C4 . H9 . 0.986 no
C4 . H8 . 0.981 no
C4 . H7 . 0.968 no
C5 . H16 . 0.991 no
C5 . H12 . 0.991 no
C5 . C6 . 1.524(4) yes
C6 . H15 . 0.980 no
C6 . H13 . 0.982 no
C6 . H14 . 0.982 no
C7 . H22 . 0.966 no
C7 . H23 . 0.987 no
C7 . H21 . 0.983 no
C8 . H25 . 0.998 no
C8 . H29 . 0.990 no
C8 . C9 . 1.520(4) yes
C9 . H27 . 0.980 no
C9 . H28 . 0.988 no
C9 . H26 . 0.967 no
C10 . H33 . 0.987 no
C10 . H34 . 0.990 no
C10 . C11 . 1.523(4) yes
C11 . H30 . 0.987 no
C11 . H31 . 0.967 no
C11 . H32 . 0.984 no
C12 . H47 . 0.993 no
C12 . H48 . 0.985 no
C12 . C13 . 1.530(4) yes
C13 . H35 . 0.995 no
C13 . H36 . 0.985 no
C14 . H41 . 0.992 no
C14 . H39 . 0.974 no
C14 . H40 . 0.982 no
C15 . H46 . 0.994 no
C15 . H45 . 0.990 no
C15 . C16 . 1.530(4) yes
C16 . H44 . 0.984 no
C16 . H43 . 0.977 no
C16 . H42 . 0.978 no
B1 . C18 . 1.588(4) yes
B1 . C27 . 1.600(4) yes
C18 . C19 . 1.410(4) yes
C18 . C24 . 1.409(4) yes
C19 . C20 . 1.504(4) yes
C19 . C21 . 1.392(4) yes
C20 . H50 . 0.974 no
C20 . H51 . 0.979 no
C20 . H49 . 0.982 no
C21 . H52 . 0.959 no
C21 . C22 . 1.392(4) yes
C22 . C23 . 1.387(4) yes
C22 . C26 . 1.504(4) yes
C23 . H56 . 0.950 no
C23 . C24 . 1.391(4) yes
C24 . C25 . 1.504(4) yes
C25 . H54 . 0.980 no
C25 . H55 . 0.982 no
C25 . H53 . 0.975 no
C26 . H57 . 0.982 no
C26 . H59 . 0.970 no
C26 . H58 . 0.991 no
C27 . C28 . 1.427(4) yes
C27 . C33 . 1.420(4) yes
C28 . C29 . 1.511(4) yes
C28 . C30 . 1.397(4) yes
C29 . H62 . 0.982 no
C29 . H61 . 0.971 no
C29 . H60 . 0.994 no
C30 . H69 . 0.949 no
C30 . C31 . 1.385(4) yes
C31 . C32 . 1.510(4) yes
C32 . H64 . 0.976 no
C32 . H63 . 0.984 no
C32 . H65 . 0.974 no
C33 . C34 . 1.521(4) yes
C34 . H66 . 0.978 no
C34 . H68 . 0.991 no
C34 . H67 . 0.978 no
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
P1 . W1 . P2 . 80.90(2) yes
P1 . W1 . P3 . 172.45(2) yes
P2 . W1 . P3 . 99.08(2) yes
P1 . W1 . P4 . 97.70(2) yes
P2 . W1 . P4 . 162.27(2) yes
P3 . W1 . P4 . 79.99(2) yes
P1 . W1 . Cl1 . 86.32(2) yes
P2 . W1 . Cl1 . 80.79(2) yes
P3 . W1 . Cl1 . 86.22(2) yes
P4 . W1 . Cl1 . 81.49(2) yes
P1 . W1 . N1 . 88.41(7) yes
P2 . W1 . N1 . 93.85(7) yes
P3 . W1 . N1 . 99.11(7) yes
P4 . W1 . N1 . 103.80(7) yes
Cl1 . W1 . N1 . 173.01(7) yes
W1 . P1 . C37 . 117.46(9) yes
W1 . P1 . C39 . 108.21(9) yes
C37 . P1 . C39 . 102.16(13) yes
W1 . P1 . C38 . 118.23(9) yes
C37 . P1 . C38 . 103.65(13) yes
C39 . P1 . C38 . 105.40(13) yes
W1 . P2 . C2 . 108.14(9) yes
W1 . P2 . C3 . 120.56(9) yes
C2 . P2 . C3 . 102.23(13) yes
W1 . P2 . C5 . 114.66(9) yes
C2 . P2 . C5 . 104.68(13) yes
C3 . P2 . C5 . 104.84(13) yes
W1 . P3 . C8 . 116.79(9) yes
W1 . P3 . C10 . 122.01(9) yes
C8 . P3 . C10 . 103.55(13) yes
W1 . P3 . C12 . 108.22(9) yes
C8 . P3 . C12 . 102.26(13) yes
C10 . P3 . C12 . 101.30(13) yes
W1 . P4 . C36 . 121.29(9) yes
W1 . P4 . C13 . 108.35(9) yes
C36 . P4 . C13 . 100.07(13) yes
W1 . P4 . C15 . 118.52(9) yes
C36 . P4 . C15 . 101.97(13) yes
C13 . P4 . C15 . 103.97(13) yes
W1 . N1 . N2 . 166.04(19) yes
P1 . C37 . H4 . 108.4 no
P1 . C37 . H5 . 107.9 no
H4 . C37 . H5 . 106.4 no
P1 . C37 . C1 . 116.9(2) yes
H4 . C37 . C1 . 108.4 no
H5 . C37 . C1 . 108.4 no
P1 . C39 . H18 . 109.0 no
P1 . C39 . H19 . 109.3 no
H18 . C39 . H19 . 107.4 no
P1 . C39 . C2 . 110.36(18) yes
H18 . C39 . C2 . 110.2 no
H19 . C39 . C2 . 110.4 no
P1 . C38 . H24 . 108.1 no
P1 . C38 . H20 . 107.0 no
H24 . C38 . H20 . 105.3 no
P1 . C38 . C7 . 119.7(2) yes
H24 . C38 . C7 . 108.9 no
H20 . C38 . C7 . 107.0 no
P4 . C36 . H37 . 108.3 no
P4 . C36 . H38 . 108.9 no
H37 . C36 . H38 . 106.9 no
P4 . C36 . C14 . 113.85(19) yes
H37 . C36 . C14 . 108.9 no
H38 . C36 . C14 . 109.8 no
N1 . N2 . B1 . 132.8(2) yes
C31 . C35 . C33 . 120.9(3) yes
C37 . C1 . H3 . 109.6 no
C37 . C1 . H1 . 110.4 no
H3 . C1 . H1 . 108.3 no
C37 . C1 . H2 . 110.1 no
H3 . C1 . H2 . 108.8 no
H1 . C1 . H2 . 109.5 no
C39 . C2 . P2 . 109.66(18) yes
C39 . C2 . H17 . 110.0 no
P2 . C2 . H17 . 109.8 no
C39 . C2 . H6 . 109.8 no
P2 . C2 . H6 . 109.5 no
H17 . C2 . H6 . 108.0 no
P2 . C3 . H11 . 107.3 no
P2 . C3 . H10 . 107.8 no
H11 . C3 . H10 . 107.6 no
P2 . C3 . C4 . 117.8(2) yes
H11 . C3 . C4 . 107.4 no
H10 . C3 . C4 . 108.6 no
C3 . C4 . H9 . 108.7 no
C3 . C4 . H8 . 108.8 no
H9 . C4 . H8 . 109.0 no
C3 . C4 . H7 . 110.0 no
H9 . C4 . H7 . 110.0 no
H8 . C4 . H7 . 110.4 no
P2 . C5 . H16 . 107.0 no
P2 . C5 . H12 . 106.9 no
H16 . C5 . H12 . 107.0 no
P2 . C5 . C6 . 118.5(2) yes
H16 . C5 . C6 . 108.5 no
H12 . C5 . C6 . 108.4 no
C5 . C6 . H15 . 109.9 no
C5 . C6 . H13 . 109.5 no
H15 . C6 . H13 . 109.3 no
C5 . C6 . H14 . 109.8 no
H15 . C6 . H14 . 109.3 no
H13 . C6 . H14 . 109.1 no
C38 . C7 . H22 . 110.2 no
C38 . C7 . H23 . 109.2 no
H22 . C7 . H23 . 110.0 no
C38 . C7 . H21 . 108.3 no
H22 . C7 . H21 . 110.4 no
H23 . C7 . H21 . 108.7 no
P3 . C8 . H25 . 107.4 no
P3 . C8 . H29 . 107.8 no
H25 . C8 . H29 . 106.5 no
P3 . C8 . C9 . 117.8(2) yes
H25 . C8 . C9 . 107.9 no
H29 . C8 . C9 . 108.8 no
C8 . C9 . H27 . 108.9 no
C8 . C9 . H28 . 108.7 no
H27 . C9 . H28 . 108.9 no
C8 . C9 . H26 . 109.9 no
H27 . C9 . H26 . 110.6 no
H28 . C9 . H26 . 109.9 no
P3 . C10 . H33 . 109.3 no
P3 . C10 . H34 . 109.1 no
H33 . C10 . H34 . 107.9 no
P3 . C10 . C11 . 113.91(19) yes
H33 . C10 . C11 . 108.2 no
H34 . C10 . C11 . 108.2 no
C10 . C11 . H30 . 108.9 no
C10 . C11 . H31 . 110.1 no
H30 . C11 . H31 . 110.0 no
C10 . C11 . H32 . 109.0 no
H30 . C11 . H32 . 108.6 no
H31 . C11 . H32 . 110.2 no
P3 . C12 . H47 . 109.6 no
P3 . C12 . H48 . 110.1 no
H47 . C12 . H48 . 108.4 no
P3 . C12 . C13 . 109.33(19) yes
H47 . C12 . C13 . 109.3 no
H48 . C12 . C13 . 110.1 no
C12 . C13 . P4 . 109.25(19) yes
C12 . C13 . H35 . 109.7 no
P4 . C13 . H35 . 109.3 no
C12 . C13 . H36 . 110.5 no
P4 . C13 . H36 . 109.8 no
H35 . C13 . H36 . 108.3 no
C36 . C14 . H41 . 109.1 no
C36 . C14 . H39 . 110.5 no
H41 . C14 . H39 . 109.0 no
C36 . C14 . H40 . 110.1 no
H41 . C14 . H40 . 108.3 no
H39 . C14 . H40 . 109.8 no
P4 . C15 . H46 . 108.1 no
P4 . C15 . H45 . 108.4 no
H46 . C15 . H45 . 107.0 no
P4 . C15 . C16 . 117.0(2) yes
H46 . C15 . C16 . 107.7 no
H45 . C15 . C16 . 108.2 no
C15 . C16 . H44 . 109.0 no
C15 . C16 . H43 . 109.7 no
H44 . C16 . H43 . 109.4 no
C15 . C16 . H42 . 109.5 no
H44 . C16 . H42 . 109.3 no
H43 . C16 . H42 . 109.9 no
N2 . B1 . C18 . 120.6(2) yes
N2 . B1 . C27 . 117.5(2) yes
C18 . B1 . C27 . 121.9(2) yes
B1 . C18 . C19 . 121.2(2) yes
B1 . C18 . C24 . 121.1(2) yes
C19 . C18 . C24 . 117.7(3) yes
C18 . C19 . C20 . 120.5(3) yes
C18 . C19 . C21 . 120.2(3) yes
C20 . C19 . C21 . 119.2(3) yes
C19 . C20 . H50 . 109.7 no
C19 . C20 . H51 . 109.0 no
H50 . C20 . H51 . 110.1 no
C19 . C20 . H49 . 108.8 no
H50 . C20 . H49 . 109.8 no
H51 . C20 . H49 . 109.4 no
C19 . C21 . H52 . 118.4 no
C19 . C21 . C22 . 121.9(3) yes
H52 . C21 . C22 . 119.7 no
C21 . C22 . C23 . 117.7(3) yes
C21 . C22 . C26 . 121.7(3) yes
C23 . C22 . C26 . 120.5(3) yes
C22 . C23 . H56 . 119.2 no
C22 . C23 . C24 . 121.7(3) yes
H56 . C23 . C24 . 119.1 no
C18 . C24 . C23 . 120.6(3) yes
C18 . C24 . C25 . 120.0(3) yes
C23 . C24 . C25 . 119.3(3) yes
C24 . C25 . H54 . 109.2 no
C24 . C25 . H55 . 109.2 no
H54 . C25 . H55 . 109.3 no
C24 . C25 . H53 . 109.6 no
H54 . C25 . H53 . 109.9 no
H55 . C25 . H53 . 109.7 no
C22 . C26 . H57 . 109.7 no
C22 . C26 . H59 . 110.3 no
H57 . C26 . H59 . 110.1 no
C22 . C26 . H58 . 109.0 no
H57 . C26 . H58 . 108.4 no
H59 . C26 . H58 . 109.3 no
B1 . C27 . C28 . 121.7(2) yes
B1 . C27 . C33 . 122.5(2) yes
C28 . C27 . C33 . 115.8(2) yes
C27 . C28 . C29 . 123.2(3) yes
C27 . C28 . C30 . 120.8(3) yes
C29 . C28 . C30 . 116.0(3) yes
C28 . C29 . H62 . 110.0 no
C28 . C29 . H61 . 110.7 no
H62 . C29 . H61 . 110.0 no
C28 . C29 . H60 . 108.8 no
H62 . C29 . H60 . 108.2 no
H61 . C29 . H60 . 109.1 no
C28 . C30 . H69 . 118.5 no
C28 . C30 . C31 . 122.4(3) yes
H69 . C30 . C31 . 119.1 no
C35 . C31 . C30 . 118.1(3) yes
C35 . C31 . C32 . 121.4(3) yes
C30 . C31 . C32 . 120.5(3) yes
C31 . C32 . H64 . 109.2 no
C31 . C32 . H63 . 108.7 no
H64 . C32 . H63 . 109.5 no
C31 . C32 . H65 . 109.5 no
H64 . C32 . H65 . 110.3 no
H63 . C32 . H65 . 109.6 no
C27 . C33 . C35 . 122.1(2) yes
C27 . C33 . C34 . 122.6(2) yes
C35 . C33 . C34 . 115.3(2) yes
C33 . C34 . H66 . 110.1 no
C33 . C34 . H68 . 109.2 no
H66 . C34 . H68 . 108.7 no
C33 . C34 . H67 . 110.3 no
H66 . C34 . H67 . 109.8 no
H68 . C34 . H67 . 108.8 no



_refine_special_details          
;
?
  Reflections are selected by the following conditions :-
  Minimum value of SQRTW        is   0.00
  Minimum value of RATIO        is  -3.00
;
# looking for ARCHIVE-HKL.CIF 

# end of ARCHIVE-HKL.CIF 
# looking for PLATON_SQD.SQF 

# SQUEEZE RESULTS (Version = 190619) 
# Note: Data are Listed for all Voids in the P1 Unit Cell 
# i.e. Centre of Gravity, Solvent Accessible Volume, 
# Recovered number of Electrons in the Void and 
# Details about the Squeezed Material 
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 0.500 0.140 0.250 172 44 ' '
2 0.000 0.360 0.750 172 44 ' '
3 0.000 0.640 0.250 172 44 ' '
4 0.500 0.860 0.750 172 44 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          ?
# end of PLATON_SQD.SQF 
