# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_5a
_database_code_depnum_ccdc_archive 'CCDC 1478552'
_audit_update_record             
;
2016-05-06 deposited with the CCDC.
2016-07-20 downloaded from the CCDC.
;
#=======================================================================

_audit_creation_method           'Jana2006 Version : 07/04/2015'

# 5. CHEMICAL DATA

_chemical_name_systematic        
; ?
;
_chemical_name_common            ?
_chemical_formula_moiety         'C33 H29 I2 N3 O2 P2 W1'
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_formula_iupac          ?
_chemical_formula_sum            'C33 H29 I2 N3 O2 P2 W1'
_chemical_formula_weight         999.2
_chemical_melting_point          ?
_chemical_compound_source        ?
_chemical_absolute_configuration .

#=======================================================================

# 6. CRYSTAL DATA

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yabc'
_symmetry_Int_Tables_number      14

loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x+1/2,y+1/2,-z+1/2
3 -x,-y,-z
4 x+1/2,-y+1/2,z+1/2

_cell_length_a                   16.4180(13)
_cell_length_b                   11.0125(8)
_cell_length_c                   20.0286(15)
_cell_angle_alpha                90
_cell_angle_beta                 110.173(4)
_cell_angle_gamma                90
_cell_volume                     3399.1(5)

loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
_twin_individual_twin_matrix_11
_twin_individual_twin_matrix_12
_twin_individual_twin_matrix_13
_twin_individual_twin_matrix_21
_twin_individual_twin_matrix_22
_twin_individual_twin_matrix_23
_twin_individual_twin_matrix_31
_twin_individual_twin_matrix_32
_twin_individual_twin_matrix_33
? ? ? ? ? ? ? ? ? ? ?

_cell_formula_units_Z            4

_cell_measurement_reflns_used    9009
_cell_measurement_theta_min      2.8
_cell_measurement_theta_max      45.7
_cell_measurement_temperature    100
_cell_special_details            
; ?
;

_exptl_crystal_density_diffrn    1.9526
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             1896

_exptl_absorpt_coefficient_mu    5.343
_exptl_crystal_description       prism
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_exptl_crystal_size_rad          ?
_exptl_crystal_colour            'translucent yellow'
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_correction_T_min  0.29
_exptl_absorpt_correction_T_max  0.59
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
? ? ? ?

#=======================================================================

# 7. EXPERIMENTAL DATA

_exptl_special_details           ?

_diffrn_ambient_temperature      100
_diffrn_source                   ?
_diffrn_source_power             ?
_diffrn_source_voltage           ?
_diffrn_source_current           ?
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker KAPPA APEX II CCD'
_diffrn_detector                 ?
_diffrn_detector_area_resol_mean ?
_diffrn_measurement_method       'ω- and φ-scans'
_diffrn_measurement_specimen_support ?

_diffrn_reflns_number            215108
_diffrn_reflns_theta_min         1.39
_diffrn_reflns_theta_max         45.48
_diffrn_reflns_theta_full        45.48
_diffrn_measured_fraction_theta_max 1
_diffrn_measured_fraction_theta_full 1
_diffrn_reflns_av_R_equivalents  0.0409
_diffrn_reflns_av_unetI/netI     0.0271
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_reduction_process ?

_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
? ? ?

_diffrn_radiation_probe          X-ray

#=======================================================================

# 8. REFINEMENT DATA

_refine_special_details          
; ?
;

_reflns_number_total             28641
_reflns_number_gt                22798
_reflns_threshold_expression     I>3σ(I)

_refine_ls_structure_factor_coef F
_refine_ls_R_factor_gt           0.0270
_refine_ls_wR_factor_gt          0.0290
_refine_ls_R_factor_all          0.0455
_refine_ls_wR_factor_ref         0.0310
_refine_ls_goodness_of_fit_ref   1.45
_refine_ls_goodness_of_fit_gt    1.52
_refine_ls_restrained_S_gt       ?
_refine_ls_restrained_S_all      ?
_refine_ls_number_reflns         28641
_refine_ls_number_parameters     388
_refine_ls_number_restraints     0
_refine_ls_number_constraints    116
_refine_ls_weighting_scheme      sigma
_refine_ls_weighting_details     w=1/(σ²(F)+0.0001F²)
_refine_ls_hydrogen_treatment    constr
_refine_ls_shift/su_max          0.0149
_refine_ls_shift/su_mean         0.0011
_refine_diff_density_max         2.49
_refine_diff_density_min         -1.74
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details ?
_refine_ls_abs_structure_Flack   ?
_refine_ls_abs_structure_Rogers  ?

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C 0.0033 0.0016 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
H 0.0000 0.0000 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
I -0.4742 1.8119 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
N 0.0061 0.0033 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
O 0.0106 0.0060 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
P 0.1023 0.0942 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
W -0.8490 6.8722 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  ?
_computing_molecular_graphics    ?
_computing_publication_material  ?

loop_
_restr_distance_atom_site_label_1
_restr_distance_site_symmetry_1
_restr_distance_atom_site_label_2
_restr_distance_site_symmetry_2
_restr_distance_target
_restr_distance_target_weight_param
? ? ? ? ? ?

loop_
_restr_angle_atom_site_label_1
_restr_angle_site_symmetry_1
_restr_angle_atom_site_label_2
_restr_angle_site_symmetry_2
_restr_angle_atom_site_label_3
_restr_angle_site_symmetry_3
_restr_angle_target
_restr_angle_target_weight_param
? ? ? ? ? ? ? ?

loop_
_restr_torsion_atom_site_label_1
_restr_torsion_site_symmetry_1
_restr_torsion_atom_site_label_2
_restr_torsion_site_symmetry_2
_restr_torsion_atom_site_label_3
_restr_torsion_site_symmetry_3
_restr_torsion_atom_site_label_4
_restr_torsion_site_symmetry_4
_restr_torsion_angle_target
_restr_torsion_weight_param
? ? ? ? ? ? ? ? ? ?

loop_
_restr_equal_distance_atom_site_label_1
_restr_equal_distance_site_symmetry_1
_restr_equal_distance_atom_site_label_2
_restr_equal_distance_site_symmetry_2
_restr_equal_distance_class_class_id
_restr_equal_distance_class_target_weight_param
? ? ? ? ? ?

loop_
_restr_equal_angle_atom_site_label_1
_restr_equal_angle_site_symmetry_1
_restr_equal_angle_atom_site_label_2
_restr_equal_angle_site_symmetry_2
_restr_equal_angle_atom_site_label_3
_restr_equal_angle_site_symmetry_3
_restr_equal_angle_class_class_id
_restr_equal_angle_class_target_weight_param
? ? ? ? ? ? ? ?

loop_
_restr_equal_torsion_atom_site_label_1
_restr_equal_torsion_site_symmetry_1
_restr_equal_torsion_atom_site_label_2
_restr_equal_torsion_site_symmetry_2
_restr_equal_torsion_atom_site_label_3
_restr_equal_torsion_site_symmetry_3
_restr_equal_torsion_atom_site_label_4
_restr_equal_torsion_site_symmetry_4
_restr_equal_torsion_class_class_id
_restr_equal_torsion_class_target_weight_param
? ? ? ? ? ? ? ? ? ?


#=======================================================================

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_adp_type
_atom_site_U_iso_or_equiv
_atom_site_site_symmetry_multiplicity
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
W1 W 0.287228(3) 0.972273(4) 0.032257(3) Uani 0.007103(12) 4 1 d . . .
I1 I 0.179427(6) 0.813752(8) -0.078082(5) Uani 0.01117(2) 4 1 d . . .
I2 I 0.234834(6) 0.803178(8) 0.120570(5) Uani 0.01184(2) 4 1 d . . .
P1 P 0.25902(2) 1.09800(3) -0.072735(19) Uani 0.00838(9) 4 1 d . . .
P2 P 0.31195(2) 1.08728(3) 0.140763(19) Uani 0.00899(9) 4 1 d . . .
N1 N 0.16921(8) 1.08686(10) 0.01993(6) Uani 0.0092(3) 4 1 d . . .
N2 N 0.14795(8) 1.11301(11) -0.09996(6) Uani 0.0109(3) 4 1 d . . .
N3 N 0.20832(8) 1.09583(12) 0.14272(6) Uani 0.0118(3) 4 1 d . . .
O1 O 0.46879(8) 1.08203(12) 0.05247(7) Uani 0.0192(3) 4 1 d . . .
O2 O 0.41726(8) 0.75681(11) 0.04693(7) Uani 0.0197(4) 4 1 d . . .
C1 C 0.11356(9) 1.11596(12) -0.04640(7) Uani 0.0102(3) 4 1 d . . .
C2 C 0.02787(10) 1.14920(14) -0.05773(8) Uani 0.0144(4) 4 1 d . . .
C3 C 0.00223(10) 1.16098(15) 0.00074(9) Uani 0.0164(4) 4 1 d . . .
C4 C 0.05981(10) 1.14343(15) 0.06877(8) Uani 0.0150(4) 4 1 d . . .
C5 C 0.14452(9) 1.10835(12) 0.07720(7) Uani 0.0105(3) 4 1 d . . .
C6 C 0.29559(10) 1.25548(13) -0.06321(8) Uani 0.0122(3) 4 1 d . . .
C7 C 0.24399(11) 1.34870(13) -0.05219(9) Uani 0.0161(4) 4 1 d . . .
C8 C 0.27316(14) 1.46808(14) -0.04551(10) Uani 0.0213(5) 4 1 d . . .
C9 C 0.35385(14) 1.49570(15) -0.04951(10) Uani 0.0222(5) 4 1 d . . .
C10 C 0.40623(12) 1.40323(15) -0.05918(10) Uani 0.0212(5) 4 1 d . . .
C11 C 0.37764(11) 1.28362(14) -0.06566(9) Uani 0.0164(4) 4 1 d . . .
C12 C 0.28741(10) 1.05061(13) -0.14876(7) Uani 0.0117(3) 4 1 d . . .
C13 C 0.27327(12) 1.12808(16) -0.20711(8) Uani 0.0182(4) 4 1 d . . .
C14 C 0.29523(14) 1.09203(20) -0.26491(9) Uani 0.0254(6) 4 1 d . . .
C15 C 0.33450(13) 0.97949(19) -0.26395(10) Uani 0.0243(6) 4 1 d . . .
C16 C 0.35208(11) 0.90490(17) -0.20500(9) Uani 0.0192(5) 4 1 d . . .
C17 C 0.32885(10) 0.93961(14) -0.14748(8) Uani 0.0133(4) 4 1 d . . .
C18 C 0.34196(11) 1.24731(13) 0.14338(8) Uani 0.0139(4) 4 1 d . . .
C19 C 0.28040(13) 1.33953(14) 0.13419(9) Uani 0.0196(5) 4 1 d . . .
C20 C 0.30453(17) 1.46009(15) 0.13356(10) Uani 0.0270(6) 4 1 d . . .
C21 C 0.38971(18) 1.49026(16) 0.14253(10) Uani 0.0315(7) 4 1 d . . .
C22 C 0.45075(15) 1.39928(17) 0.15179(10) Uani 0.0274(6) 4 1 d . . .
C23 C 0.42737(12) 1.27816(15) 0.15256(9) Uani 0.0201(5) 4 1 d . . .
C24 C 0.38388(10) 1.03451(12) 0.22698(7) Uani 0.0121(3) 4 1 d . . .
C25 C 0.39408(12) 1.10132(15) 0.28884(8) Uani 0.0174(4) 4 1 d . . .
C26 C 0.44864(13) 1.05911(17) 0.35454(9) Uani 0.0222(5) 4 1 d . . .
C27 C 0.49602(13) 0.95241(17) 0.35871(9) Uani 0.0223(5) 4 1 d . . .
C28 C 0.48842(11) 0.88829(16) 0.29711(9) Uani 0.0193(4) 4 1 d . . .
C29 C 0.43261(10) 0.92875(14) 0.23172(8) Uani 0.0145(4) 4 1 d . . .
C30 C 0.08992(11) 1.12934(19) -0.17318(8) Uani 0.0215(5) 4 1 d . . .
C31 C 0.18414(12) 1.0928(2) 0.20630(9) Uani 0.0231(5) 4 1 d . . .
C32 C 0.39999(10) 1.04438(13) 0.04528(8) Uani 0.0117(3) 4 1 d . . .
C33 C 0.36901(10) 0.83523(13) 0.04075(8) Uani 0.0121(3) 4 1 d . . .
H1c2 H -0.012194 1.163502 -0.104903 Uiso 0.0173 4 1 d . . .
H1c3 H -0.056886 1.181822 -0.006118 Uiso 0.0197 4 1 d . . .
H1c4 H 0.042154 1.155017 0.109296 Uiso 0.018 4 1 d . . .
H1c7 H 0.188189 1.330274 -0.049225 Uiso 0.0193 4 1 d . . .
H1c8 H 0.237308 1.531805 -0.03808 Uiso 0.0256 4 1 d . . .
H1c9 H 0.373368 1.578434 -0.045614 Uiso 0.0266 4 1 d . . .
H1c10 H 0.462343 1.422019 -0.06139 Uiso 0.0255 4 1 d . . .
H1c11 H 0.414352 1.219956 -0.071843 Uiso 0.0197 4 1 d . . .
H1c13 H 0.24816 1.206779 -0.207029 Uiso 0.0218 4 1 d . . .
H1c14 H 0.283464 1.144322 -0.305498 Uiso 0.0305 4 1 d . . .
H1c15 H 0.349339 0.953746 -0.304101 Uiso 0.0292 4 1 d . . .
H1c16 H 0.3806 0.828456 -0.203947 Uiso 0.0231 4 1 d . . .
H1c17 H 0.341272 0.887327 -0.106825 Uiso 0.016 4 1 d . . .
H1c19 H 0.221444 1.319332 0.128321 Uiso 0.0235 4 1 d . . .
H1c20 H 0.26202 1.523073 0.126869 Uiso 0.0324 4 1 d . . .
H1c21 H 0.40621 1.57385 0.142304 Uiso 0.0378 4 1 d . . .
H1c22 H 0.509638 1.419973 0.157731 Uiso 0.0329 4 1 d . . .
H1c23 H 0.470216 1.215604 0.159439 Uiso 0.0241 4 1 d . . .
H1c25 H 0.36335 1.176418 0.285919 Uiso 0.0209 4 1 d . . .
H1c26 H 0.453691 1.103456 0.397049 Uiso 0.0266 4 1 d . . .
H1c27 H 0.533764 0.923417 0.404017 Uiso 0.0268 4 1 d . . .
H1c28 H 0.521863 0.815789 0.299795 Uiso 0.0232 4 1 d . . .
H1c29 H 0.427429 0.883736 0.189406 Uiso 0.0174 4 1 d . . .
H1c30 H 0.12033 1.110363 -0.205095 Uiso 0.0258 4 1 d . . .
H2c30 H 0.040835 1.076316 -0.18246 Uiso 0.0258 4 1 d . . .
H3c30 H 0.070401 1.212075 -0.180185 Uiso 0.0258 4 1 d . . .
H1c31 H 0.233825 1.071189 0.246695 Uiso 0.0277 4 1 d . . .
H2c31 H 0.163596 1.171435 0.213864 Uiso 0.0277 4 1 d . . .
H3c31 H 0.13908 1.033826 0.200164 Uiso 0.0277 4 1 d . . .


loop_
_jana_atom_site_ADP_C_label
_jana_atom_site_ADP_C_type_symbol
_jana_atom_site_ADP_C_111
_jana_atom_site_ADP_C_112
_jana_atom_site_ADP_C_113
_jana_atom_site_ADP_C_122
_jana_atom_site_ADP_C_123
_jana_atom_site_ADP_C_133
_jana_atom_site_ADP_C_222
_jana_atom_site_ADP_C_223
_jana_atom_site_ADP_C_233
_jana_atom_site_ADP_C_333
? ? ? ? ? ? ? ? ? ? ? ?

loop_
_jana_atom_site_ADP_D_label
_jana_atom_site_ADP_D_type_symbol
_jana_atom_site_ADP_D_1111
_jana_atom_site_ADP_D_1112
_jana_atom_site_ADP_D_1113
_jana_atom_site_ADP_D_1122
_jana_atom_site_ADP_D_1123
_jana_atom_site_ADP_D_1133
_jana_atom_site_ADP_D_1222
_jana_atom_site_ADP_D_1223
_jana_atom_site_ADP_D_1233
_jana_atom_site_ADP_D_1333
_jana_atom_site_ADP_D_2222
_jana_atom_site_ADP_D_2223
_jana_atom_site_ADP_D_2233
_jana_atom_site_ADP_D_2333
_jana_atom_site_ADP_D_3333
? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?

loop_
_jana_atom_site_ADP_E_label
_jana_atom_site_ADP_E_type_symbol
_jana_atom_site_ADP_E_11111
_jana_atom_site_ADP_E_11112
_jana_atom_site_ADP_E_11113
_jana_atom_site_ADP_E_11122
_jana_atom_site_ADP_E_11123
_jana_atom_site_ADP_E_11133
_jana_atom_site_ADP_E_11222
_jana_atom_site_ADP_E_11223
_jana_atom_site_ADP_E_11233
_jana_atom_site_ADP_E_11333
_jana_atom_site_ADP_E_12222
_jana_atom_site_ADP_E_12223
_jana_atom_site_ADP_E_12233
_jana_atom_site_ADP_E_12333
_jana_atom_site_ADP_E_13333
_jana_atom_site_ADP_E_22222
_jana_atom_site_ADP_E_22223
_jana_atom_site_ADP_E_22233
_jana_atom_site_ADP_E_22333
_jana_atom_site_ADP_E_23333
_jana_atom_site_ADP_E_33333
? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?

loop_
_jana_atom_site_ADP_F_label
_jana_atom_site_ADP_F_type_symbol
_jana_atom_site_ADP_F_111111
_jana_atom_site_ADP_F_111112
_jana_atom_site_ADP_F_111113
_jana_atom_site_ADP_F_111122
_jana_atom_site_ADP_F_111123
_jana_atom_site_ADP_F_111133
_jana_atom_site_ADP_F_111222
_jana_atom_site_ADP_F_111223
_jana_atom_site_ADP_F_111233
_jana_atom_site_ADP_F_111333
_jana_atom_site_ADP_F_112222
_jana_atom_site_ADP_F_112223
_jana_atom_site_ADP_F_112233
_jana_atom_site_ADP_F_112333
_jana_atom_site_ADP_F_113333
_jana_atom_site_ADP_F_122222
_jana_atom_site_ADP_F_122223
_jana_atom_site_ADP_F_122233
_jana_atom_site_ADP_F_122333
_jana_atom_site_ADP_F_123333
_jana_atom_site_ADP_F_133333
_jana_atom_site_ADP_F_222222
_jana_atom_site_ADP_F_222223
_jana_atom_site_ADP_F_222233
_jana_atom_site_ADP_F_222333
_jana_atom_site_ADP_F_223333
_jana_atom_site_ADP_F_233333
_jana_atom_site_ADP_F_333333
? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?


#=======================================================================

# 10. MOLECULAR GEOMETRY


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
W1 I1 . . 2.8924(3) ?
W1 I2 . . 2.8958(3) ?
W1 P1 . . 2.4252(5) ?
W1 P2 . . 2.4255(5) ?
W1 N1 . . 2.2533(13) ?
W1 C32 . . 1.9475(16) ?
W1 C33 . . 1.9879(15) ?
I1 N1 . . 3.6268(13) ?
I1 N2 . . 3.3412(13) ?
I2 N1 . . 3.6723(12) ?
I2 N3 . . 3.3025(14) ?
P1 N2 . . 1.7217(13) ?
P1 C6 . . 1.8237(15) ?
P1 C12 . . 1.8160(17) ?
P2 N3 . . 1.7179(15) ?
P2 C18 . . 1.8259(15) ?
P2 C24 . . 1.8188(13) ?
N1 C1 . . 1.3657(16) ?
N1 C5 . . 1.363(2) ?
N2 C1 . . 1.374(2) ?
N2 C30 . . 1.4585(18) ?
N3 C5 . . 1.3749(16) ?
N3 C31 . . 1.459(2) ?
O1 C32 . . 1.165(2) ?
O2 C33 . . 1.1493(19) ?
C1 C2 . . 1.394(2) ?
C2 C3 . . 1.380(3) ?
C2 H1c2 . . 0.96 ?
C3 C4 . . 1.378(2) ?
C3 H1c3 . . 0.96 ?
C4 C5 . . 1.396(2) ?
C4 H1c4 . . 0.96 ?
C6 C7 . . 1.396(2) ?
C6 C11 . . 1.400(3) ?
C7 C8 . . 1.390(2) ?
C7 H1c7 . . 0.96 ?
C8 C9 . . 1.388(3) ?
C8 H1c8 . . 0.96 ?
C9 C10 . . 1.389(3) ?
C9 H1c9 . . 0.96 ?
C10 C11 . . 1.389(2) ?
C10 H1c10 . . 0.96 ?
C11 H1c11 . . 0.96 ?
C12 C13 . . 1.400(2) ?
C12 C17 . . 1.395(2) ?
C13 C14 . . 1.384(3) ?
C13 H1c13 . . 0.96 ?
C14 C15 . . 1.394(3) ?
C14 H1c14 . . 0.96 ?
C15 C16 . . 1.385(3) ?
C15 H1c15 . . 0.96 ?
C16 C17 . . 1.386(3) ?
C16 H1c16 . . 0.96 ?
C17 H1c17 . . 0.96 ?
C18 C19 . . 1.400(2) ?
C18 C23 . . 1.392(3) ?
C19 C20 . . 1.387(2) ?
C19 H1c19 . . 0.96 ?
C20 C21 . . 1.388(4) ?
C20 H1c20 . . 0.96 ?
C21 C22 . . 1.384(3) ?
C21 H1c21 . . 0.96 ?
C22 C23 . . 1.390(3) ?
C22 H1c22 . . 0.96 ?
C23 H1c23 . . 0.96 ?
C24 C25 . . 1.400(2) ?
C24 C29 . . 1.397(2) ?
C25 C26 . . 1.392(2) ?
C25 H1c25 . . 0.96 ?
C26 C27 . . 1.396(3) ?
C26 H1c26 . . 0.96 ?
C27 C28 . . 1.389(3) ?
C27 H1c27 . . 0.96 ?
C28 C29 . . 1.388(2) ?
C28 H1c28 . . 0.96 ?
C29 H1c29 . . 0.96 ?
C30 H1c30 . . 0.96 ?
C30 H2c30 . . 0.96 ?
C30 H3c30 . . 0.96 ?
C31 H1c31 . . 0.96 ?
C31 H2c31 . . 0.96 ?
C31 H3c31 . . 0.96 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
I1 W1 I2 . . . 81.15(1) ?
I1 W1 P1 . . . 78.38(1) ?
I1 W1 P2 . . . 150.34(1) ?
I1 W1 N1 . . . 88.73(3) ?
I1 W1 C32 . . . 130.64(4) ?
I1 W1 C33 . . . 79.89(4) ?
I2 W1 P1 . . . 152.70(1) ?
I2 W1 P2 . . . 77.39(1) ?
I2 W1 N1 . . . 90.10(3) ?
I2 W1 C32 . . . 130.49(4) ?
I2 W1 C33 . . . 78.09(5) ?
P1 W1 P2 . . . 113.685(13) ?
P1 W1 N1 . . . 71.66(3) ?
P1 W1 C32 . . . 76.81(4) ?
P1 W1 C33 . . . 115.41(5) ?
P2 W1 N1 . . . 71.20(3) ?
P2 W1 C32 . . . 79.02(5) ?
P2 W1 C33 . . . 114.86(4) ?
N1 W1 C32 . . . 121.88(5) ?
N1 W1 C33 . . . 164.66(5) ?
C32 W1 C33 . . . 73.46(6) ?
N1 I1 N2 . . . 38.66(3) ?
N1 I2 N3 . . . 38.39(3) ?
W1 P1 N2 . . . 101.19(5) ?
W1 P1 C6 . . . 119.65(5) ?
W1 P1 C12 . . . 122.38(5) ?
N2 P1 C6 . . . 102.50(7) ?
N2 P1 C12 . . . 108.19(6) ?
C6 P1 C12 . . . 100.99(7) ?
W1 P2 N3 . . . 100.84(4) ?
W1 P2 C18 . . . 119.33(5) ?
W1 P2 C24 . . . 122.49(5) ?
N3 P2 C18 . . . 101.89(7) ?
N3 P2 C24 . . . 108.65(7) ?
C18 P2 C24 . . . 101.58(6) ?
W1 N1 I1 . . . 52.87(2) ?
W1 N1 I2 . . . 52.05(2) ?
W1 N1 C1 . . . 119.97(10) ?
W1 N1 C5 . . . 119.95(8) ?
I1 N1 I2 . . . 62.100(19) ?
I1 N1 C1 . . . 78.96(8) ?
I1 N1 C5 . . . 133.03(9) ?
I2 N1 C1 . . . 134.81(8) ?
I2 N1 C5 . . . 78.57(7) ?
C1 N1 C5 . . . 118.99(13) ?
I1 N2 P1 . . . 76.39(4) ?
I1 N2 C1 . . . 90.44(8) ?
I1 N2 C30 . . . 105.74(10) ?
P1 N2 C1 . . . 115.50(8) ?
P1 N2 C30 . . . 125.70(12) ?
C1 N2 C30 . . . 118.70(13) ?
I2 N3 P2 . . . 76.46(5) ?
I2 N3 C5 . . . 93.55(8) ?
I2 N3 C31 . . . 100.55(10) ?
P2 N3 C5 . . . 114.72(12) ?
P2 N3 C31 . . . 126.04(10) ?
C5 N3 C31 . . . 119.23(14) ?
N1 C1 N2 . . . 115.89(13) ?
N1 C1 C2 . . . 121.25(15) ?
N2 C1 C2 . . . 122.84(12) ?
C1 C2 C3 . . . 118.19(13) ?
C1 C2 H1c2 . . . 120.9 ?
C3 C2 H1c2 . . . 120.91 ?
C2 C3 C4 . . . 121.31(15) ?
C2 C3 H1c3 . . . 119.35 ?
C4 C3 H1c3 . . . 119.35 ?
C3 C4 C5 . . . 118.26(17) ?
C3 C4 H1c4 . . . 120.87 ?
C5 C4 H1c4 . . . 120.87 ?
N1 C5 N3 . . . 115.86(13) ?
N1 C5 C4 . . . 121.28(12) ?
N3 C5 C4 . . . 122.84(15) ?
P1 C6 C7 . . . 121.33(13) ?
P1 C6 C11 . . . 119.54(12) ?
C7 C6 C11 . . . 119.12(14) ?
C6 C7 C8 . . . 120.20(18) ?
C6 C7 H1c7 . . . 119.9 ?
C8 C7 H1c7 . . . 119.9 ?
C7 C8 C9 . . . 120.38(18) ?
C7 C8 H1c8 . . . 119.81 ?
C9 C8 H1c8 . . . 119.81 ?
C8 C9 C10 . . . 119.77(16) ?
C8 C9 H1c9 . . . 120.12 ?
C10 C9 H1c9 . . . 120.12 ?
C9 C10 C11 . . . 120.18(19) ?
C9 C10 H1c10 . . . 119.91 ?
C11 C10 H1c10 . . . 119.91 ?
C6 C11 C10 . . . 120.33(16) ?
C6 C11 H1c11 . . . 119.84 ?
C10 C11 H1c11 . . . 119.84 ?
P1 C12 C13 . . . 120.54(12) ?
P1 C12 C17 . . . 120.07(12) ?
C13 C12 C17 . . . 119.25(16) ?
C12 C13 C14 . . . 120.49(17) ?
C12 C13 H1c13 . . . 119.76 ?
C14 C13 H1c13 . . . 119.76 ?
C13 C14 C15 . . . 119.74(18) ?
C13 C14 H1c14 . . . 120.13 ?
C15 C14 H1c14 . . . 120.13 ?
C14 C15 C16 . . . 119.9(2) ?
C14 C15 H1c15 . . . 120.05 ?
C16 C15 H1c15 . . . 120.05 ?
C15 C16 C17 . . . 120.59(17) ?
C15 C16 H1c16 . . . 119.7 ?
C17 C16 H1c16 . . . 119.7 ?
C12 C17 C16 . . . 119.91(15) ?
C12 C17 H1c17 . . . 120.05 ?
C16 C17 H1c17 . . . 120.05 ?
P2 C18 C19 . . . 121.41(13) ?
P2 C18 C23 . . . 119.27(12) ?
C19 C18 C23 . . . 119.29(15) ?
C18 C19 C20 . . . 120.0(2) ?
C18 C19 H1c19 . . . 119.99 ?
C20 C19 H1c19 . . . 119.99 ?
C19 C20 C21 . . . 120.4(2) ?
C19 C20 H1c20 . . . 119.79 ?
C21 C20 H1c20 . . . 119.79 ?
C20 C21 C22 . . . 119.67(18) ?
C20 C21 H1c21 . . . 120.16 ?
C22 C21 H1c21 . . . 120.16 ?
C21 C22 C23 . . . 120.4(2) ?
C21 C22 H1c22 . . . 119.78 ?
C23 C22 H1c22 . . . 119.78 ?
C18 C23 C22 . . . 120.15(18) ?
C18 C23 H1c23 . . . 119.92 ?
C22 C23 H1c23 . . . 119.92 ?
P2 C24 C25 . . . 120.83(11) ?
P2 C24 C29 . . . 119.99(11) ?
C25 C24 C29 . . . 119.13(13) ?
C24 C25 C26 . . . 120.17(16) ?
C24 C25 H1c25 . . . 119.91 ?
C26 C25 H1c25 . . . 119.91 ?
C25 C26 C27 . . . 120.10(16) ?
C25 C26 H1c26 . . . 119.95 ?
C27 C26 H1c26 . . . 119.95 ?
C26 C27 C28 . . . 119.82(15) ?
C26 C27 H1c27 . . . 120.09 ?
C28 C27 H1c27 . . . 120.09 ?
C27 C28 C29 . . . 120.19(16) ?
C27 C28 H1c28 . . . 119.91 ?
C29 C28 H1c28 . . . 119.91 ?
C24 C29 C28 . . . 120.52(15) ?
C24 C29 H1c29 . . . 119.74 ?
C28 C29 H1c29 . . . 119.74 ?
N2 C30 H1c30 . . . 109.47 ?
N2 C30 H2c30 . . . 109.47 ?
N2 C30 H3c30 . . . 109.47 ?
H1c30 C30 H2c30 . . . 109.47 ?
H1c30 C30 H3c30 . . . 109.47 ?
H2c30 C30 H3c30 . . . 109.47 ?
N3 C31 H1c31 . . . 109.47 ?
N3 C31 H2c31 . . . 109.47 ?
N3 C31 H3c31 . . . 109.47 ?
H1c31 C31 H2c31 . . . 109.47 ?
H1c31 C31 H3c31 . . . 109.47 ?
H2c31 C31 H3c31 . . . 109.47 ?
W1 C32 O1 . . . 176.71(13) ?
W1 C33 O2 . . . 178.69(12) ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
? ? ? ? ? ? ? ? ? ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
C19 H1c19 N3 . . . 0.96 2.50 2.962(2) 109.75 ?
C31 H1c31 C25 . . . 0.96 2.49 3.270(3) 138.02 ?

_chemical_properties_physical    Air-sensitive
####################################################################### 
# 
# 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_5b
_database_code_depnum_ccdc_archive 'CCDC 1478553'
_audit_update_record             
;
2016-05-06 deposited with the CCDC.
2016-07-20 downloaded from the CCDC.
;
#=======================================================================

_audit_creation_method           'Jana2006 Version : 07/04/2015'

# 5. CHEMICAL DATA

_chemical_name_systematic        
; ?
;
_chemical_name_common            ?
_chemical_formula_moiety         'C33 H29 Br2 N3 O2 P2 W, 1.5(C H2 Cl2)'
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_formula_iupac          ?
_chemical_formula_sum            'C34.5 H32 Br2 Cl3 N3 O2 P2 W1'
_chemical_formula_weight         1032.6
_chemical_melting_point          ?
_chemical_compound_source        ?
_chemical_absolute_configuration .

#=======================================================================

# 6. CRYSTAL DATA

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2

loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z

_cell_length_a                   11.0700(10)
_cell_length_b                   12.0262(11)
_cell_length_c                   15.6541(14)
_cell_angle_alpha                112.131(3)
_cell_angle_beta                 95.118(3)
_cell_angle_gamma                106.361(3)
_cell_volume                     1807.0(3)

loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
_twin_individual_twin_matrix_11
_twin_individual_twin_matrix_12
_twin_individual_twin_matrix_13
_twin_individual_twin_matrix_21
_twin_individual_twin_matrix_22
_twin_individual_twin_matrix_23
_twin_individual_twin_matrix_31
_twin_individual_twin_matrix_32
_twin_individual_twin_matrix_33
? ? ? ? ? ? ? ? ? ? ?

_cell_formula_units_Z            2

_cell_measurement_reflns_used    9352
_cell_measurement_theta_min      2.3
_cell_measurement_theta_max      35.0
_cell_measurement_temperature    100
_cell_special_details            
; ?
;

_exptl_crystal_density_diffrn    1.8978
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             1002

_exptl_absorpt_coefficient_mu    5.755
_exptl_crystal_description       block
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.12
_exptl_crystal_size_rad          ?
_exptl_crystal_colour            'translucent yellow'
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_correction_T_min  0.12
_exptl_absorpt_correction_T_max  0.50
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
? ? ? ?

#=======================================================================

# 7. EXPERIMENTAL DATA

_exptl_special_details           ?

_diffrn_ambient_temperature      100
_diffrn_source                   ?
_diffrn_source_power             ?
_diffrn_source_voltage           ?
_diffrn_source_current           ?
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker KAPPA APEX II CCD'
_diffrn_detector                 ?
_diffrn_detector_area_resol_mean ?
_diffrn_measurement_method       'ω- and φ-scans'
_diffrn_measurement_specimen_support ?

_diffrn_reflns_number            52533
_diffrn_reflns_theta_min         1.44
_diffrn_reflns_theta_max         35.19
_diffrn_reflns_theta_full        35.19
_diffrn_measured_fraction_theta_max 0.99
_diffrn_measured_fraction_theta_full 0.99
_diffrn_reflns_av_R_equivalents  0.04
_diffrn_reflns_av_unetI/netI     0.0365
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_reduction_process ?

_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
? ? ?

_diffrn_radiation_probe          X-ray

#=======================================================================

# 8. REFINEMENT DATA

_refine_special_details          
; ?
;

_reflns_number_total             16044
_reflns_number_gt                13641
_reflns_threshold_expression     I>3σ(I)

_refine_ls_structure_factor_coef F
_refine_ls_R_factor_gt           0.0240
_refine_ls_wR_factor_gt          0.0286
_refine_ls_R_factor_all          0.0331
_refine_ls_wR_factor_ref         0.0300
_refine_ls_goodness_of_fit_ref   1.18
_refine_ls_goodness_of_fit_gt    1.22
_refine_ls_restrained_S_gt       ?
_refine_ls_restrained_S_all      ?
_refine_ls_number_reflns         16044
_refine_ls_number_parameters     442
_refine_ls_number_restraints     0
_refine_ls_number_constraints    132
_refine_ls_weighting_scheme      sigma
_refine_ls_weighting_details     w=1/(σ²(F)+0.0001F²)
_refine_ls_hydrogen_treatment    constr
_refine_ls_shift/su_max          0.0475
_refine_ls_shift/su_mean         0.0020
_refine_diff_density_max         1.14
_refine_diff_density_min         -0.70
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details ?
_refine_ls_abs_structure_Flack   ?
_refine_ls_abs_structure_Rogers  ?

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C 0.0033 0.0016 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
H 0.0000 0.0000 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
Br -0.2901 2.4595 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
Cl 0.1484 0.1585 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
N 0.0061 0.0033 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
O 0.0106 0.0060 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
P 0.1023 0.0942 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
W -0.8490 6.8722 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  ?
_computing_molecular_graphics    ?
_computing_publication_material  ?

loop_
_restr_distance_atom_site_label_1
_restr_distance_site_symmetry_1
_restr_distance_atom_site_label_2
_restr_distance_site_symmetry_2
_restr_distance_target
_restr_distance_target_weight_param
? ? ? ? ? ?

loop_
_restr_angle_atom_site_label_1
_restr_angle_site_symmetry_1
_restr_angle_atom_site_label_2
_restr_angle_site_symmetry_2
_restr_angle_atom_site_label_3
_restr_angle_site_symmetry_3
_restr_angle_target
_restr_angle_target_weight_param
? ? ? ? ? ? ? ?

loop_
_restr_torsion_atom_site_label_1
_restr_torsion_site_symmetry_1
_restr_torsion_atom_site_label_2
_restr_torsion_site_symmetry_2
_restr_torsion_atom_site_label_3
_restr_torsion_site_symmetry_3
_restr_torsion_atom_site_label_4
_restr_torsion_site_symmetry_4
_restr_torsion_angle_target
_restr_torsion_weight_param
? ? ? ? ? ? ? ? ? ?

loop_
_restr_equal_distance_atom_site_label_1
_restr_equal_distance_site_symmetry_1
_restr_equal_distance_atom_site_label_2
_restr_equal_distance_site_symmetry_2
_restr_equal_distance_class_class_id
_restr_equal_distance_class_target_weight_param
? ? ? ? ? ?

loop_
_restr_equal_angle_atom_site_label_1
_restr_equal_angle_site_symmetry_1
_restr_equal_angle_atom_site_label_2
_restr_equal_angle_site_symmetry_2
_restr_equal_angle_atom_site_label_3
_restr_equal_angle_site_symmetry_3
_restr_equal_angle_class_class_id
_restr_equal_angle_class_target_weight_param
? ? ? ? ? ? ? ?

loop_
_restr_equal_torsion_atom_site_label_1
_restr_equal_torsion_site_symmetry_1
_restr_equal_torsion_atom_site_label_2
_restr_equal_torsion_site_symmetry_2
_restr_equal_torsion_atom_site_label_3
_restr_equal_torsion_site_symmetry_3
_restr_equal_torsion_atom_site_label_4
_restr_equal_torsion_site_symmetry_4
_restr_equal_torsion_class_class_id
_restr_equal_torsion_class_target_weight_param
? ? ? ? ? ? ? ? ? ?


#=======================================================================

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_adp_type
_atom_site_U_iso_or_equiv
_atom_site_site_symmetry_multiplicity
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
W1 W 0.638647(7) 0.637265(6) 0.267216(5) Uani 0.01199(2) 2 1 d . . .
Br1 Br 0.647668(19) 0.437071(18) 0.302086(14) Uani 0.01899(7) 2 1 d . . .
Br2 Br 0.868649(18) 0.736373(19) 0.382013(13) Uani 0.01898(6) 2 1 d . . .
P1 P 0.41584(5) 0.50621(4) 0.23881(3) Uani 0.01380(15) 2 1 d . . .
P2 P 0.69602(5) 0.86341(4) 0.30775(3) Uani 0.01379(15) 2 1 d . . .
O1 O 0.51849(14) 0.63668(14) 0.07943(10) Uani 0.0207(5) 2 1 d . . .
O2 O 0.78718(15) 0.52763(15) 0.11306(11) Uani 0.0256(6) 2 1 d . . .
N1 N 0.56281(15) 0.71608(15) 0.39673(11) Uani 0.0147(5) 2 1 d . . .
N2 N 0.40674(16) 0.51753(16) 0.35061(11) Uani 0.0170(5) 2 1 d . . .
N3 N 0.68602(16) 0.92448(15) 0.42350(11) Uani 0.0167(5) 2 1 d . . .
C1 C 0.47537(18) 0.63587(18) 0.42188(13) Uani 0.0162(6) 2 1 d . . .
C2 C 0.4542(2) 0.6741(2) 0.51346(14) Uani 0.0221(7) 2 1 d . . .
C3 C 0.5199(2) 0.7988(2) 0.57758(14) Uani 0.0235(7) 2 1 d . . .
C4 C 0.5998(2) 0.8855(2) 0.55073(13) Uani 0.0216(7) 2 1 d . . .
C5 C 0.61713(18) 0.84243(18) 0.45838(13) Uani 0.0162(6) 2 1 d . . .
C6 C 0.28603(17) 0.56092(17) 0.21055(13) Uani 0.0151(6) 2 1 d . . .
C7 C 0.23346(18) 0.63033(18) 0.28147(14) Uani 0.0179(6) 2 1 d . . .
C8 C 0.14028(19) 0.67834(20) 0.25892(15) Uani 0.0209(7) 2 1 d . . .
C9 C 0.09926(19) 0.65706(19) 0.16525(15) Uani 0.0214(7) 2 1 d . . .
C10 C 0.15019(19) 0.58735(19) 0.09483(14) Uani 0.0202(7) 2 1 d . . .
C11 C 0.24303(18) 0.53901(18) 0.11710(13) Uani 0.0173(6) 2 1 d . . .
C12 C 0.35357(19) 0.34055(17) 0.15328(13) Uani 0.0167(6) 2 1 d . . .
C13 C 0.2253(2) 0.2660(2) 0.13836(16) Uani 0.0232(7) 2 1 d . . .
C14 C 0.1745(2) 0.1448(2) 0.06447(16) Uani 0.0272(8) 2 1 d . . .
C15 C 0.2494(2) 0.0988(2) 0.00384(15) Uani 0.0279(8) 2 1 d . . .
C16 C 0.3766(2) 0.17246(19) 0.01696(14) Uani 0.0245(7) 2 1 d . . .
C17 C 0.4292(2) 0.29300(18) 0.09170(13) Uani 0.0193(6) 2 1 d . . .
C18 C 0.59906(18) 0.92999(17) 0.25385(13) Uani 0.0152(6) 2 1 d . . .
C19 C 0.46481(18) 0.87551(18) 0.23347(14) Uani 0.0186(6) 2 1 d . . .
C20 C 0.3871(2) 0.92235(19) 0.19247(15) Uani 0.0225(7) 2 1 d . . .
C21 C 0.4425(2) 1.02458(19) 0.17086(14) Uani 0.0218(7) 2 1 d . . .
C22 C 0.5753(2) 1.08062(19) 0.19159(15) Uani 0.0211(7) 2 1 d . . .
C23 C 0.65336(19) 1.03396(18) 0.23297(14) Uani 0.0189(6) 2 1 d . . .
C24 C 0.85755(18) 0.94096(17) 0.29828(13) Uani 0.0162(6) 2 1 d . . .
C25 C 0.95816(19) 1.03207(19) 0.37339(15) Uani 0.0210(7) 2 1 d . . .
C26 C 1.0785(2) 1.0815(2) 0.35699(16) Uani 0.0246(7) 2 1 d . . .
C27 C 1.1002(2) 1.0398(2) 0.26661(16) Uani 0.0245(8) 2 1 d . . .
C28 C 1.0005(2) 0.9482(2) 0.19102(15) Uani 0.0218(7) 2 1 d . . .
C29 C 0.87963(19) 0.89911(18) 0.20647(14) Uani 0.0182(6) 2 1 d . . .
C30 C 0.3199(2) 0.4193(2) 0.37165(16) Uani 0.0239(8) 2 1 d . . .
C31 C 0.7218(2) 1.06260(19) 0.48008(14) Uani 0.0225(7) 2 1 d . . .
C32 C 0.55983(18) 0.63795(17) 0.15076(13) Uani 0.0154(6) 2 1 d . . .
C33 C 0.73343(18) 0.56665(18) 0.17034(14) Uani 0.0172(6) 2 1 d . . .
C34 C 0.9115(3) 0.3564(2) 0.1871(2) Uani 0.0374(11) 2 1 d . . .
Cl1 Cl 0.83482(12) 0.24874(8) 0.07079(6) Uani 0.0681(4) 2 1 d . . .
Cl2 Cl 0.95439(6) 0.27790(8) 0.25409(6) Uani 0.0440(3) 2 1 d . . .
C35 C -0.0470(5) 0.5444(5) 0.4876(4) Uani 0.0309(19) 2 0.5 d . . .
Cl3 Cl -0.0696(2) 0.4156(2) 0.52056(18) Uani 0.0485(10) 2 0.5 d . . .
Cl4 Cl 0.11790(16) 0.62171(20) 0.49930(16) Uani 0.0371(7) 2 0.5 d . . .
H1c2 H 0.395553 0.615377 0.531386 Uiso 0.0265 2 1 d . . .
H1c3 H 0.510176 0.825878 0.641828 Uiso 0.0282 2 1 d . . .
H1c4 H 0.642064 0.973041 0.594784 Uiso 0.0259 2 1 d . . .
H1c7 H 0.261581 0.644933 0.345788 Uiso 0.0214 2 1 d . . .
H1c8 H 0.104354 0.725937 0.307672 Uiso 0.025 2 1 d . . .
H1c9 H 0.035777 0.690801 0.149758 Uiso 0.0257 2 1 d . . .
H1c10 H 0.121451 0.572266 0.030477 Uiso 0.0243 2 1 d . . .
H1c11 H 0.277656 0.490352 0.067921 Uiso 0.0208 2 1 d . . .
H1c13 H 0.171771 0.298454 0.179215 Uiso 0.0278 2 1 d . . .
H1c14 H 0.086837 0.092807 0.055649 Uiso 0.0327 2 1 d . . .
H1c15 H 0.213288 0.015536 -0.047663 Uiso 0.0335 2 1 d . . .
H1c16 H 0.428505 0.14029 -0.02555 Uiso 0.0294 2 1 d . . .
H1c17 H 0.517635 0.34365 0.101051 Uiso 0.0232 2 1 d . . .
H1c19 H 0.425888 0.804648 0.248076 Uiso 0.0223 2 1 d . . .
H1c20 H 0.294898 0.88416 0.178984 Uiso 0.027 2 1 d . . .
H1c21 H 0.388711 1.056318 0.14158 Uiso 0.0261 2 1 d . . .
H1c22 H 0.613627 1.151947 0.177336 Uiso 0.0253 2 1 d . . .
H1c23 H 0.745467 1.073506 0.247347 Uiso 0.0226 2 1 d . . .
H1c25 H 0.944364 1.060795 0.436631 Uiso 0.0251 2 1 d . . .
H1c26 H 1.147319 1.14534 0.408992 Uiso 0.0295 2 1 d . . .
H1c27 H 1.18405 1.073893 0.256 Uiso 0.0294 2 1 d . . .
H1c28 H 1.015463 0.919032 0.128105 Uiso 0.0262 2 1 d . . .
H1c29 H 0.810726 0.836205 0.154137 Uiso 0.0219 2 1 d . . .
H1c30 H 0.314219 0.336375 0.326723 Uiso 0.0287 2 1 d . . .
H2c30 H 0.352684 0.430209 0.434231 Uiso 0.0287 2 1 d . . .
H3c30 H 0.235706 0.426823 0.367818 Uiso 0.0287 2 1 d . . .
H1c31 H 0.751351 1.107237 0.44223 Uiso 0.027 2 1 d . . .
H2c31 H 0.64797 1.081284 0.501031 Uiso 0.027 2 1 d . . .
H3c31 H 0.789428 1.089532 0.533954 Uiso 0.027 2 1 d . . .
H1c34 H 0.855332 0.400115 0.215744 Uiso 0.0449 2 1 d . . .
H2c34 H 0.987625 0.419455 0.187397 Uiso 0.0449 2 1 d . . .
H1c35 H -0.082469 0.604299 0.527075 Uiso 0.0371 2 0.5 d . . .
H2c35 H -0.09159 0.512966 0.423223 Uiso 0.0371 2 0.5 d . . .


loop_
_jana_atom_site_ADP_C_label
_jana_atom_site_ADP_C_type_symbol
_jana_atom_site_ADP_C_111
_jana_atom_site_ADP_C_112
_jana_atom_site_ADP_C_113
_jana_atom_site_ADP_C_122
_jana_atom_site_ADP_C_123
_jana_atom_site_ADP_C_133
_jana_atom_site_ADP_C_222
_jana_atom_site_ADP_C_223
_jana_atom_site_ADP_C_233
_jana_atom_site_ADP_C_333
? ? ? ? ? ? ? ? ? ? ? ?

loop_
_jana_atom_site_ADP_D_label
_jana_atom_site_ADP_D_type_symbol
_jana_atom_site_ADP_D_1111
_jana_atom_site_ADP_D_1112
_jana_atom_site_ADP_D_1113
_jana_atom_site_ADP_D_1122
_jana_atom_site_ADP_D_1123
_jana_atom_site_ADP_D_1133
_jana_atom_site_ADP_D_1222
_jana_atom_site_ADP_D_1223
_jana_atom_site_ADP_D_1233
_jana_atom_site_ADP_D_1333
_jana_atom_site_ADP_D_2222
_jana_atom_site_ADP_D_2223
_jana_atom_site_ADP_D_2233
_jana_atom_site_ADP_D_2333
_jana_atom_site_ADP_D_3333
? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?

loop_
_jana_atom_site_ADP_E_label
_jana_atom_site_ADP_E_type_symbol
_jana_atom_site_ADP_E_11111
_jana_atom_site_ADP_E_11112
_jana_atom_site_ADP_E_11113
_jana_atom_site_ADP_E_11122
_jana_atom_site_ADP_E_11123
_jana_atom_site_ADP_E_11133
_jana_atom_site_ADP_E_11222
_jana_atom_site_ADP_E_11223
_jana_atom_site_ADP_E_11233
_jana_atom_site_ADP_E_11333
_jana_atom_site_ADP_E_12222
_jana_atom_site_ADP_E_12223
_jana_atom_site_ADP_E_12233
_jana_atom_site_ADP_E_12333
_jana_atom_site_ADP_E_13333
_jana_atom_site_ADP_E_22222
_jana_atom_site_ADP_E_22223
_jana_atom_site_ADP_E_22233
_jana_atom_site_ADP_E_22333
_jana_atom_site_ADP_E_23333
_jana_atom_site_ADP_E_33333
? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?

loop_
_jana_atom_site_ADP_F_label
_jana_atom_site_ADP_F_type_symbol
_jana_atom_site_ADP_F_111111
_jana_atom_site_ADP_F_111112
_jana_atom_site_ADP_F_111113
_jana_atom_site_ADP_F_111122
_jana_atom_site_ADP_F_111123
_jana_atom_site_ADP_F_111133
_jana_atom_site_ADP_F_111222
_jana_atom_site_ADP_F_111223
_jana_atom_site_ADP_F_111233
_jana_atom_site_ADP_F_111333
_jana_atom_site_ADP_F_112222
_jana_atom_site_ADP_F_112223
_jana_atom_site_ADP_F_112233
_jana_atom_site_ADP_F_112333
_jana_atom_site_ADP_F_113333
_jana_atom_site_ADP_F_122222
_jana_atom_site_ADP_F_122223
_jana_atom_site_ADP_F_122233
_jana_atom_site_ADP_F_122333
_jana_atom_site_ADP_F_123333
_jana_atom_site_ADP_F_133333
_jana_atom_site_ADP_F_222222
_jana_atom_site_ADP_F_222223
_jana_atom_site_ADP_F_222233
_jana_atom_site_ADP_F_222333
_jana_atom_site_ADP_F_223333
_jana_atom_site_ADP_F_233333
_jana_atom_site_ADP_F_333333
? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?


#=======================================================================

# 10. MOLECULAR GEOMETRY


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
W1 Br1 . . 2.6871(3) ?
W1 Br2 . . 2.6444(3) ?
W1 P1 . . 2.4190(7) ?
W1 P2 . . 2.4203(8) ?
W1 N1 . . 2.2400(17) ?
W1 C32 . . 1.953(2) ?
W1 C33 . . 1.984(2) ?
Br1 N1 . . 3.5517(19) ?
Br1 N2 . . 3.145(2) ?
Br2 N1 . . 3.3602(18) ?
Br2 N3 . . 3.366(2) ?
P1 N2 . . 1.718(2) ?
P1 C6 . . 1.825(2) ?
P1 C12 . . 1.8135(17) ?
P2 N3 . . 1.7071(17) ?
P2 C18 . . 1.827(2) ?
P2 C24 . . 1.817(2) ?
O1 C32 . . 1.161(3) ?
O2 C33 . . 1.146(3) ?
N1 C1 . . 1.360(3) ?
N1 C5 . . 1.371(2) ?
N2 C1 . . 1.375(2) ?
N2 C30 . . 1.462(3) ?
N3 C5 . . 1.382(3) ?
N3 C31 . . 1.469(2) ?
C1 C2 . . 1.395(3) ?
C2 C3 . . 1.381(3) ?
C2 H1c2 . . 0.96 ?
C3 C4 . . 1.386(3) ?
C3 H1c3 . . 0.96 ?
C4 C5 . . 1.392(3) ?
C4 H1c4 . . 0.96 ?
C6 C7 . . 1.400(3) ?
C6 C11 . . 1.397(3) ?
C7 C8 . . 1.395(4) ?
C7 H1c7 . . 0.96 ?
C8 C9 . . 1.398(3) ?
C8 H1c8 . . 0.96 ?
C9 C10 . . 1.384(3) ?
C9 H1c9 . . 0.96 ?
C10 C11 . . 1.393(3) ?
C10 H1c10 . . 0.96 ?
C11 H1c11 . . 0.96 ?
C12 C13 . . 1.393(3) ?
C12 C17 . . 1.399(3) ?
C13 C14 . . 1.389(3) ?
C13 H1c13 . . 0.96 ?
C14 C15 . . 1.377(4) ?
C14 H1c14 . . 0.96 ?
C15 C16 . . 1.385(3) ?
C15 H1c15 . . 0.96 ?
C16 C17 . . 1.391(2) ?
C16 H1c16 . . 0.96 ?
C17 H1c17 . . 0.96 ?
C18 C19 . . 1.396(3) ?
C18 C23 . . 1.397(3) ?
C19 C20 . . 1.384(4) ?
C19 H1c19 . . 0.96 ?
C20 C21 . . 1.388(4) ?
C20 H1c20 . . 0.96 ?
C21 C22 . . 1.383(3) ?
C21 H1c21 . . 0.96 ?
C22 C23 . . 1.389(4) ?
C22 H1c22 . . 0.96 ?
C23 H1c23 . . 0.96 ?
C24 C25 . . 1.390(2) ?
C24 C29 . . 1.402(3) ?
C25 C26 . . 1.387(3) ?
C25 H1c25 . . 0.96 ?
C26 C27 . . 1.380(3) ?
C26 H1c26 . . 0.96 ?
C27 C28 . . 1.390(2) ?
C27 H1c27 . . 0.96 ?
C28 C29 . . 1.385(3) ?
C28 H1c28 . . 0.96 ?
C29 H1c29 . . 0.96 ?
C30 H1c30 . . 0.96 ?
C30 H2c30 . . 0.96 ?
C30 H3c30 . . 0.96 ?
C31 H1c31 . . 0.96 ?
C31 H2c31 . . 0.96 ?
C31 H3c31 . . 0.96 ?
C34 H1c34 . . 0.96 ?
C34 H2c34 . . 0.96 ?
C35 Cl3 . 2_566 1.281(6) ?
C35 H1c35 . . 0.96 ?
C35 H2c35 . . 0.96 ?
Cl3 Cl4 . 2_566 0.560(2) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
Br1 W1 Br2 . . . 79.43(1) ?
Br1 W1 P1 . . . 74.64(1) ?
Br1 W1 P2 . . . 153.19(1) ?
Br1 W1 N1 . . . 91.79(5) ?
Br1 W1 C32 . . . 128.82(6) ?
Br1 W1 C33 . . . 81.17(7) ?
Br2 W1 P1 . . . 144.94(1) ?
Br2 W1 P2 . . . 76.79(1) ?
Br2 W1 N1 . . . 86.52(4) ?
Br2 W1 C32 . . . 137.91(6) ?
Br2 W1 C33 . . . 83.18(6) ?
P1 W1 P2 . . . 120.443(19) ?
P1 W1 N1 . . . 71.31(4) ?
P1 W1 C32 . . . 77.15(6) ?
P1 W1 C33 . . . 115.07(5) ?
P2 W1 N1 . . . 74.67(5) ?
P2 W1 C32 . . . 77.82(5) ?
P2 W1 C33 . . . 107.87(6) ?
N1 W1 C32 . . . 118.01(8) ?
N1 W1 C33 . . . 168.43(8) ?
C32 W1 C33 . . . 73.44(9) ?
N1 Br1 N2 . . . 39.88(4) ?
N1 Br2 N3 . . . 40.80(4) ?
W1 P1 N2 . . . 100.38(5) ?
W1 P1 C6 . . . 120.13(6) ?
W1 P1 C12 . . . 121.54(7) ?
N2 P1 C6 . . . 102.09(10) ?
N2 P1 C12 . . . 110.63(10) ?
C6 P1 C12 . . . 100.54(9) ?
W1 P2 N3 . . . 102.61(7) ?
W1 P2 C18 . . . 123.21(5) ?
W1 P2 C24 . . . 115.27(7) ?
N3 P2 C18 . . . 103.41(9) ?
N3 P2 C24 . . . 108.98(8) ?
C18 P2 C24 . . . 102.30(10) ?
W1 N1 Br1 . . . 49.13(4) ?
W1 N1 Br2 . . . 51.77(3) ?
W1 N1 C1 . . . 120.09(12) ?
W1 N1 C5 . . . 120.30(13) ?
Br1 N1 Br2 . . . 58.98(3) ?
Br1 N1 C1 . . . 79.47(12) ?
Br1 N1 C5 . . . 140.03(13) ?
Br2 N1 C1 . . . 128.98(15) ?
Br2 N1 C5 . . . 84.29(11) ?
C1 N1 C5 . . . 118.95(16) ?
Br1 N2 P1 . . . 72.71(6) ?
Br1 N2 C1 . . . 96.11(12) ?
Br1 N2 C30 . . . 107.82(15) ?
P1 N2 C1 . . . 114.43(16) ?
P1 N2 C30 . . . 124.72(11) ?
C1 N2 C30 . . . 120.24(17) ?
Br2 N3 P2 . . . 67.92(6) ?
Br2 N3 C5 . . . 83.91(13) ?
Br2 N3 C31 . . . 130.34(13) ?
P2 N3 C5 . . . 118.55(11) ?
P2 N3 C31 . . . 121.66(16) ?
C5 N3 C31 . . . 118.28(17) ?
N1 C1 N2 . . . 115.68(17) ?
N1 C1 C2 . . . 121.62(15) ?
N2 C1 C2 . . . 122.66(19) ?
C1 C2 C3 . . . 118.1(2) ?
C1 C2 H1c2 . . . 120.97 ?
C3 C2 H1c2 . . . 120.97 ?
C2 C3 C4 . . . 121.1(2) ?
C2 C3 H1c3 . . . 119.44 ?
C4 C3 H1c3 . . . 119.44 ?
C3 C4 C5 . . . 118.39(17) ?
C3 C4 H1c4 . . . 120.8 ?
C5 C4 H1c4 . . . 120.8 ?
N1 C5 N3 . . . 116.83(16) ?
N1 C5 C4 . . . 121.0(2) ?
N3 C5 C4 . . . 122.09(16) ?
P1 C6 C7 . . . 121.20(16) ?
P1 C6 C11 . . . 119.41(15) ?
C7 C6 C11 . . . 119.3(2) ?
C6 C7 C8 . . . 120.2(2) ?
C6 C7 H1c7 . . . 119.92 ?
C8 C7 H1c7 . . . 119.92 ?
C7 C8 C9 . . . 119.9(2) ?
C7 C8 H1c8 . . . 120.03 ?
C9 C8 H1c8 . . . 120.03 ?
C8 C9 C10 . . . 120.0(2) ?
C8 C9 H1c9 . . . 120 ?
C10 C9 H1c9 . . . 120 ?
C9 C10 C11 . . . 120.2(2) ?
C9 C10 H1c10 . . . 119.91 ?
C11 C10 H1c10 . . . 119.91 ?
C6 C11 C10 . . . 120.39(19) ?
C6 C11 H1c11 . . . 119.8 ?
C10 C11 H1c11 . . . 119.8 ?
P1 C12 C13 . . . 120.83(16) ?
P1 C12 C17 . . . 119.28(14) ?
C13 C12 C17 . . . 119.16(15) ?
C12 C13 C14 . . . 120.1(2) ?
C12 C13 H1c13 . . . 119.93 ?
C14 C13 H1c13 . . . 119.93 ?
C13 C14 C15 . . . 120.4(2) ?
C13 C14 H1c14 . . . 119.82 ?
C15 C14 H1c14 . . . 119.82 ?
C14 C15 C16 . . . 120.18(17) ?
C14 C15 H1c15 . . . 119.91 ?
C16 C15 H1c15 . . . 119.91 ?
C15 C16 C17 . . . 120.0(2) ?
C15 C16 H1c16 . . . 120 ?
C17 C16 H1c16 . . . 120 ?
C12 C17 C16 . . . 120.12(19) ?
C12 C17 H1c17 . . . 119.94 ?
C16 C17 H1c17 . . . 119.94 ?
P2 C18 C19 . . . 118.64(17) ?
P2 C18 C23 . . . 122.85(15) ?
C19 C18 C23 . . . 118.5(2) ?
C18 C19 C20 . . . 120.8(2) ?
C18 C19 H1c19 . . . 119.58 ?
C20 C19 H1c19 . . . 119.58 ?
C19 C20 C21 . . . 120.0(2) ?
C19 C20 H1c20 . . . 120 ?
C21 C20 H1c20 . . . 120 ?
C20 C21 C22 . . . 119.9(2) ?
C20 C21 H1c21 . . . 120.05 ?
C22 C21 H1c21 . . . 120.05 ?
C21 C22 C23 . . . 120.2(2) ?
C21 C22 H1c22 . . . 119.92 ?
C23 C22 H1c22 . . . 119.92 ?
C18 C23 C22 . . . 120.59(19) ?
C18 C23 H1c23 . . . 119.7 ?
C22 C23 H1c23 . . . 119.71 ?
P2 C24 C25 . . . 125.59(17) ?
P2 C24 C29 . . . 115.07(12) ?
C25 C24 C29 . . . 119.29(18) ?
C24 C25 C26 . . . 120.0(2) ?
C24 C25 H1c25 . . . 120 ?
C26 C25 H1c25 . . . 120 ?
C25 C26 C27 . . . 120.63(17) ?
C25 C26 H1c26 . . . 119.68 ?
C27 C26 H1c26 . . . 119.68 ?
C26 C27 C28 . . . 119.9(2) ?
C26 C27 H1c27 . . . 120.06 ?
C28 C27 H1c27 . . . 120.06 ?
C27 C28 C29 . . . 120.0(2) ?
C27 C28 H1c28 . . . 120.01 ?
C29 C28 H1c28 . . . 120.01 ?
C24 C29 C28 . . . 120.22(15) ?
C24 C29 H1c29 . . . 119.89 ?
C28 C29 H1c29 . . . 119.89 ?
N2 C30 H1c30 . . . 109.47 ?
N2 C30 H2c30 . . . 109.47 ?
N2 C30 H3c30 . . . 109.47 ?
H1c30 C30 H2c30 . . . 109.47 ?
H1c30 C30 H3c30 . . . 109.47 ?
H2c30 C30 H3c30 . . . 109.47 ?
N3 C31 H1c31 . . . 109.47 ?
N3 C31 H2c31 . . . 109.47 ?
N3 C31 H3c31 . . . 109.47 ?
H1c31 C31 H2c31 . . . 109.47 ?
H1c31 C31 H3c31 . . . 109.47 ?
H2c31 C31 H3c31 . . . 109.47 ?
W1 C32 O1 . . . 176.25(18) ?
W1 C33 O2 . . . 178.1(2) ?
H1c34 C34 H2c34 . . . 107.5 ?
Cl3 C35 H1c35 2_566 . . 119.28 ?
Cl3 C35 H2c35 2_566 . . 99.88 ?
H1c35 C35 H2c35 . . . 108.31 ?
C35 Cl3 Cl4 2_566 . 2_566 142.1(5) ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
? ? ? ? ? ? ? ? ? ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
? ? ? ? ? ? ? ? ? ? ?

_chemical_properties_physical    Air-sensitive
####################################################################### 
# 
# 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_6a
_database_code_depnum_ccdc_archive 'CCDC 1478554'
_audit_update_record             
;
2016-05-06 deposited with the CCDC.
2016-07-20 downloaded from the CCDC.
;
#=======================================================================

_audit_creation_method           'Jana2006 Version : 11/07/2014'

# 5. CHEMICAL DATA

_chemical_name_systematic        
; ?
;
_chemical_name_common            ?
_chemical_formula_moiety         'C27 H33 I2 Mo N3 O2 P2, C D Cl3'
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_formula_iupac          ?
_chemical_formula_sum            'C28 H33 Cl3 D1 I2 Mo1 N3 O2 P2'
_chemical_formula_weight         963.7
_chemical_melting_point          ?
_chemical_compound_source        ?
_chemical_absolute_configuration .

#=======================================================================

# 6. CRYSTAL DATA

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ycb'
_symmetry_Int_Tables_number      14

loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2

_cell_length_a                   11.5043(13)
_cell_length_b                   15.2443(16)
_cell_length_c                   19.982(3)
_cell_angle_alpha                90
_cell_angle_beta                 100.732(4)
_cell_angle_gamma                90
_cell_volume                     3443.0(7)

loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
_twin_individual_twin_matrix_11
_twin_individual_twin_matrix_12
_twin_individual_twin_matrix_13
_twin_individual_twin_matrix_21
_twin_individual_twin_matrix_22
_twin_individual_twin_matrix_23
_twin_individual_twin_matrix_31
_twin_individual_twin_matrix_32
_twin_individual_twin_matrix_33
? ? ? ? ? ? ? ? ? ? ?

_cell_formula_units_Z            4

_cell_measurement_reflns_used    9487
_cell_measurement_theta_min      2.3
_cell_measurement_theta_max      32.5
_cell_measurement_temperature    100
_cell_special_details            
; ?
;

_exptl_crystal_density_diffrn    1.8591
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             1872

_exptl_absorpt_coefficient_mu    2.53
_exptl_crystal_description       rof
_exptl_crystal_size_max          0.61
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.14
_exptl_crystal_size_rad          ?
_exptl_crystal_colour            'translucent yellow'
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_correction_T_min  0.44
_exptl_absorpt_correction_T_max  0.70
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
? ? ? ?

#=======================================================================

# 7. EXPERIMENTAL DATA

_exptl_special_details           ?

_diffrn_ambient_temperature      100
_diffrn_source                   ?
_diffrn_source_power             ?
_diffrn_source_voltage           ?
_diffrn_source_current           ?
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker KAPPA APEX II CCD'
_diffrn_detector                 ?
_diffrn_detector_area_resol_mean ?
_diffrn_measurement_method       'ω- and φ-scans'
_diffrn_measurement_specimen_support ?

_diffrn_reflns_number            12553
_diffrn_reflns_theta_min         1.69
_diffrn_reflns_theta_max         32.69
_diffrn_reflns_theta_full        32.69
_diffrn_measured_fraction_theta_max 0.99
_diffrn_measured_fraction_theta_full 0.99
_diffrn_reflns_av_R_equivalents  0
_diffrn_reflns_av_unetI/netI     0.0371
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_reduction_process ?

_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
? ? ?

_diffrn_radiation_probe          X-ray

#=======================================================================

# 8. REFINEMENT DATA

_refine_special_details          
; ?
;

_reflns_number_total             12551
_reflns_number_gt                9548
_reflns_threshold_expression     I>3σ(I)

_refine_ls_structure_factor_coef F
_refine_ls_R_factor_gt           0.0314
_refine_ls_wR_factor_gt          0.0353
_refine_ls_R_factor_all          0.0514
_refine_ls_wR_factor_ref         0.0376
_refine_ls_goodness_of_fit_ref   1.53
_refine_ls_goodness_of_fit_gt    1.66
_refine_ls_restrained_S_gt       ?
_refine_ls_restrained_S_all      ?
_refine_ls_number_reflns         12551
_refine_ls_number_parameters     375
_refine_ls_number_restraints     0
_refine_ls_number_constraints    136
_refine_ls_weighting_scheme      sigma
_refine_ls_weighting_details     w=1/(σ²(F)+0.0001F²)
_refine_ls_hydrogen_treatment    constr
_refine_ls_shift/su_max          0.0300
_refine_ls_shift/su_mean         0.0012
_refine_diff_density_max         2.06
_refine_diff_density_min         -1.43
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details ?
_refine_ls_abs_structure_Flack   ?
_refine_ls_abs_structure_Rogers  ?

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C 0.0033 0.0016 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
H 0.0000 0.0000 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
Cl 0.1484 0.1585 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
D 0.0000 0.0000 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
I -0.4742 1.8119 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
Mo -1.6832 0.6857 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
N 0.0061 0.0033 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
O 0.0106 0.0060 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
P 0.1023 0.0942 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  ?
_computing_molecular_graphics    ?
_computing_publication_material  ?

loop_
_restr_distance_atom_site_label_1
_restr_distance_site_symmetry_1
_restr_distance_atom_site_label_2
_restr_distance_site_symmetry_2
_restr_distance_target
_restr_distance_target_weight_param
? ? ? ? ? ?

loop_
_restr_angle_atom_site_label_1
_restr_angle_site_symmetry_1
_restr_angle_atom_site_label_2
_restr_angle_site_symmetry_2
_restr_angle_atom_site_label_3
_restr_angle_site_symmetry_3
_restr_angle_target
_restr_angle_target_weight_param
? ? ? ? ? ? ? ?

loop_
_restr_torsion_atom_site_label_1
_restr_torsion_site_symmetry_1
_restr_torsion_atom_site_label_2
_restr_torsion_site_symmetry_2
_restr_torsion_atom_site_label_3
_restr_torsion_site_symmetry_3
_restr_torsion_atom_site_label_4
_restr_torsion_site_symmetry_4
_restr_torsion_angle_target
_restr_torsion_weight_param
? ? ? ? ? ? ? ? ? ?

loop_
_restr_equal_distance_atom_site_label_1
_restr_equal_distance_site_symmetry_1
_restr_equal_distance_atom_site_label_2
_restr_equal_distance_site_symmetry_2
_restr_equal_distance_class_class_id
_restr_equal_distance_class_target_weight_param
? ? ? ? ? ?

loop_
_restr_equal_angle_atom_site_label_1
_restr_equal_angle_site_symmetry_1
_restr_equal_angle_atom_site_label_2
_restr_equal_angle_site_symmetry_2
_restr_equal_angle_atom_site_label_3
_restr_equal_angle_site_symmetry_3
_restr_equal_angle_class_class_id
_restr_equal_angle_class_target_weight_param
? ? ? ? ? ? ? ?

loop_
_restr_equal_torsion_atom_site_label_1
_restr_equal_torsion_site_symmetry_1
_restr_equal_torsion_atom_site_label_2
_restr_equal_torsion_site_symmetry_2
_restr_equal_torsion_atom_site_label_3
_restr_equal_torsion_site_symmetry_3
_restr_equal_torsion_atom_site_label_4
_restr_equal_torsion_site_symmetry_4
_restr_equal_torsion_class_class_id
_restr_equal_torsion_class_target_weight_param
? ? ? ? ? ? ? ? ? ?


#=======================================================================

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_adp_type
_atom_site_U_iso_or_equiv
_atom_site_site_symmetry_multiplicity
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
I1 I 0.980491(14) 0.225695(9) 0.239669(8) Uani 0.01432(5) 4 1 d . . .
I2 I 1.159471(14) 0.163458(10) 0.101452(8) Uani 0.01487(5) 4 1 d . . .
Mo1 Mo 1.166330(17) 0.095937(12) 0.238512(10) Uani 0.00871(5) 4 1 d . . .
Cl1 Cl 0.48306(8) 0.11509(6) -0.00167(5) Uani 0.0423(3) 4 1 d . . .
Cl2 Cl 0.53583(9) 0.24653(6) 0.10421(5) Uani 0.0475(3) 4 1 d . . .
Cl3 Cl 0.4721(2) 0.29929(9) -0.03457(7) Uani 0.0640(6) 4 0.877(7) d . . .
P1 P 1.08004(6) 0.04465(4) 0.33404(3) Uani 0.01065(17) 4 1 d . . .
P2 P 1.26426(5) -0.02205(4) 0.18801(3) Uani 0.01064(17) 4 1 d . . .
O1 O 1.39362(17) 0.06787(13) 0.34525(10) Uani 0.0238(6) 4 1 d . . .
O2 O 1.31087(17) 0.27202(11) 0.26508(11) Uani 0.0245(6) 4 1 d . . .
N1 N 1.03255(17) -0.01141(12) 0.20136(10) Uani 0.0098(5) 4 1 d . . .
N2 N 0.94074(17) 0.01275(12) 0.29324(10) Uani 0.0119(6) 4 1 d . . .
N3 N 1.15038(17) -0.06187(12) 0.12729(10) Uani 0.0116(6) 4 1 d . . .
C1 C 0.9319(2) -0.01783(14) 0.22753(12) Uani 0.0107(6) 4 1 d . . .
C2 C 0.8282(2) -0.05433(15) 0.19046(13) Uani 0.0135(7) 4 1 d . . .
C3 C 0.8334(2) -0.08968(15) 0.12749(13) Uani 0.0162(7) 4 1 d . . .
C4 C 0.9382(2) -0.09327(15) 0.10304(13) Uani 0.0139(7) 4 1 d . . .
C5 C 1.0385(2) -0.05579(14) 0.14297(12) Uani 0.0102(6) 4 1 d . . .
C6 C 1.1365(2) -0.05610(15) 0.37949(12) Uani 0.0153(7) 4 1 d . . .
C7 C 1.2444(3) -0.04647(19) 0.43523(18) Uani 0.0364(11) 4 1 d . . .
C8 C 1.0524(2) 0.11603(16) 0.40284(13) Uani 0.0193(8) 4 1 d . . .
C9 C 1.1531(3) 0.1746(2) 0.43090(17) Uani 0.0379(12) 4 1 d . . .
C10 C 1.3127(2) -0.11653(15) 0.24341(14) Uani 0.0181(8) 4 1 d . . .
C11 C 1.3864(3) -0.18780(18) 0.21651(16) Uani 0.0285(10) 4 1 d . . .
C12 C 1.3854(2) -0.00449(16) 0.14297(13) Uani 0.0168(7) 4 1 d . . .
C13 C 1.4948(2) 0.0318(2) 0.19032(15) Uani 0.0265(9) 4 1 d . . .
C14 C 0.8419(2) 0.00209(15) 0.32749(12) Uani 0.0122(6) 4 1 d . . .
C15 C 0.8183(2) -0.07916(16) 0.35383(13) Uani 0.0171(7) 4 1 d . . .
C16 C 0.7211(2) -0.08845(17) 0.38524(14) Uani 0.0203(8) 4 1 d . . .
C17 C 0.6478(2) -0.01745(17) 0.39043(13) Uani 0.0201(8) 4 1 d . . .
C18 C 0.6714(2) 0.06307(17) 0.36408(13) Uani 0.0178(8) 4 1 d . . .
C19 C 0.7682(2) 0.07340(16) 0.33184(13) Uani 0.0159(7) 4 1 d . . .
C20 C 1.1649(2) -0.11425(15) 0.06928(12) Uani 0.0119(7) 4 1 d . . .
C21 C 1.1570(2) -0.20504(16) 0.07316(14) Uani 0.0196(8) 4 1 d . . .
C22 C 1.1654(3) -0.25521(17) 0.01667(15) Uani 0.0249(9) 4 1 d . . .
C23 C 1.1816(3) -0.21579(17) -0.04303(14) Uani 0.0228(8) 4 1 d . . .
C24 C 1.1882(2) -0.12508(17) -0.04677(13) Uani 0.0206(8) 4 1 d . . .
C25 C 1.1793(2) -0.07446(16) 0.00967(13) Uani 0.0164(7) 4 1 d . . .
C26 C 1.2563(2) 0.20878(16) 0.25432(14) Uani 0.0167(7) 4 1 d . . .
C27 C 1.3063(2) 0.07502(16) 0.30573(13) Uani 0.0156(7) 4 1 d . . .
C28 C 0.4491(3) 0.2196(2) 0.02645(17) Uani 0.0350(11) 4 1 d . . .
H1c2 H 0.756052 -0.054799 0.20811 Uiso 0.0162 4 1 d . . .
H1c3 H 0.762422 -0.112377 0.099935 Uiso 0.0195 4 1 d . . .
H1c4 H 0.941786 -0.120525 0.060164 Uiso 0.0166 4 1 d . . .
H1c6 H 1.074147 -0.08381 0.397613 Uiso 0.0184 4 1 d . . .
H2c6 H 1.151795 -0.099299 0.347247 Uiso 0.0184 4 1 d . . .
H1c7 H 1.266195 -0.102813 0.455122 Uiso 0.0437 4 1 d . . .
H2c7 H 1.308753 -0.023128 0.416328 Uiso 0.0437 4 1 d . . .
H3c7 H 1.2267 -0.007343 0.469626 Uiso 0.0437 4 1 d . . .
H1c8 H 0.983106 0.150785 0.387158 Uiso 0.0231 4 1 d . . .
H2c8 H 1.032044 0.080952 0.43886 Uiso 0.0231 4 1 d . . .
H1c9 H 1.132706 0.209388 0.467045 Uiso 0.0454 4 1 d . . .
H2c9 H 1.221568 0.139691 0.448268 Uiso 0.0454 4 1 d . . .
H3c9 H 1.170025 0.212378 0.395519 Uiso 0.0454 4 1 d . . .
H1c10 H 1.353999 -0.096093 0.286821 Uiso 0.0217 4 1 d . . .
H2c10 H 1.245356 -0.142957 0.257396 Uiso 0.0217 4 1 d . . .
H1c11 H 1.393139 -0.237892 0.246099 Uiso 0.0342 4 1 d . . .
H2c11 H 1.348367 -0.204769 0.171477 Uiso 0.0342 4 1 d . . .
H3c11 H 1.4639 -0.165306 0.215131 Uiso 0.0342 4 1 d . . .
H1c12 H 1.405118 -0.058895 0.123592 Uiso 0.0202 4 1 d . . .
H2c12 H 1.361026 0.035732 0.106067 Uiso 0.0202 4 1 d . . .
H1c13 H 1.557473 0.039686 0.165199 Uiso 0.0317 4 1 d . . .
H2c13 H 1.475808 0.087169 0.208491 Uiso 0.0317 4 1 d . . .
H3c13 H 1.519647 -0.008707 0.226979 Uiso 0.0317 4 1 d . . .
H1c15 H 0.868845 -0.128366 0.350293 Uiso 0.0205 4 1 d . . .
H1c16 H 0.704477 -0.144343 0.403494 Uiso 0.0244 4 1 d . . .
H1c17 H 0.580729 -0.024257 0.41229 Uiso 0.0241 4 1 d . . .
H1c18 H 0.620858 0.112199 0.367988 Uiso 0.0213 4 1 d . . .
H1c19 H 0.783799 0.129083 0.31289 Uiso 0.0191 4 1 d . . .
H1c21 H 1.145818 -0.232613 0.114691 Uiso 0.0235 4 1 d . . .
H1c22 H 1.159988 -0.317934 0.018994 Uiso 0.0299 4 1 d . . .
H1c23 H 1.188267 -0.251042 -0.081947 Uiso 0.0273 4 1 d . . .
H1c24 H 1.199001 -0.097443 -0.08836 Uiso 0.0247 4 1 d . . .
H1c25 H 1.183217 -0.011675 0.007121 Uiso 0.0196 4 1 d . . .
Cl3' Cl 0.4122(12) 0.2987(5) -0.0385(4) Uiso 0.033(3) 4 0.123(7) d . . .
D1c28 D 0.367956 0.218639 0.03186 Uiso 0.042 4 1 d . . .


loop_
_jana_atom_site_ADP_C_label
_jana_atom_site_ADP_C_type_symbol
_jana_atom_site_ADP_C_111
_jana_atom_site_ADP_C_112
_jana_atom_site_ADP_C_113
_jana_atom_site_ADP_C_122
_jana_atom_site_ADP_C_123
_jana_atom_site_ADP_C_133
_jana_atom_site_ADP_C_222
_jana_atom_site_ADP_C_223
_jana_atom_site_ADP_C_233
_jana_atom_site_ADP_C_333
? ? ? ? ? ? ? ? ? ? ? ?

loop_
_jana_atom_site_ADP_D_label
_jana_atom_site_ADP_D_type_symbol
_jana_atom_site_ADP_D_1111
_jana_atom_site_ADP_D_1112
_jana_atom_site_ADP_D_1113
_jana_atom_site_ADP_D_1122
_jana_atom_site_ADP_D_1123
_jana_atom_site_ADP_D_1133
_jana_atom_site_ADP_D_1222
_jana_atom_site_ADP_D_1223
_jana_atom_site_ADP_D_1233
_jana_atom_site_ADP_D_1333
_jana_atom_site_ADP_D_2222
_jana_atom_site_ADP_D_2223
_jana_atom_site_ADP_D_2233
_jana_atom_site_ADP_D_2333
_jana_atom_site_ADP_D_3333
? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?

loop_
_jana_atom_site_ADP_E_label
_jana_atom_site_ADP_E_type_symbol
_jana_atom_site_ADP_E_11111
_jana_atom_site_ADP_E_11112
_jana_atom_site_ADP_E_11113
_jana_atom_site_ADP_E_11122
_jana_atom_site_ADP_E_11123
_jana_atom_site_ADP_E_11133
_jana_atom_site_ADP_E_11222
_jana_atom_site_ADP_E_11223
_jana_atom_site_ADP_E_11233
_jana_atom_site_ADP_E_11333
_jana_atom_site_ADP_E_12222
_jana_atom_site_ADP_E_12223
_jana_atom_site_ADP_E_12233
_jana_atom_site_ADP_E_12333
_jana_atom_site_ADP_E_13333
_jana_atom_site_ADP_E_22222
_jana_atom_site_ADP_E_22223
_jana_atom_site_ADP_E_22233
_jana_atom_site_ADP_E_22333
_jana_atom_site_ADP_E_23333
_jana_atom_site_ADP_E_33333
? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?

loop_
_jana_atom_site_ADP_F_label
_jana_atom_site_ADP_F_type_symbol
_jana_atom_site_ADP_F_111111
_jana_atom_site_ADP_F_111112
_jana_atom_site_ADP_F_111113
_jana_atom_site_ADP_F_111122
_jana_atom_site_ADP_F_111123
_jana_atom_site_ADP_F_111133
_jana_atom_site_ADP_F_111222
_jana_atom_site_ADP_F_111223
_jana_atom_site_ADP_F_111233
_jana_atom_site_ADP_F_111333
_jana_atom_site_ADP_F_112222
_jana_atom_site_ADP_F_112223
_jana_atom_site_ADP_F_112233
_jana_atom_site_ADP_F_112333
_jana_atom_site_ADP_F_113333
_jana_atom_site_ADP_F_122222
_jana_atom_site_ADP_F_122223
_jana_atom_site_ADP_F_122233
_jana_atom_site_ADP_F_122333
_jana_atom_site_ADP_F_123333
_jana_atom_site_ADP_F_133333
_jana_atom_site_ADP_F_222222
_jana_atom_site_ADP_F_222223
_jana_atom_site_ADP_F_222233
_jana_atom_site_ADP_F_222333
_jana_atom_site_ADP_F_223333
_jana_atom_site_ADP_F_233333
_jana_atom_site_ADP_F_333333
? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?


#=======================================================================

# 10. MOLECULAR GEOMETRY


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
I1 N1 . . 3.766(2) ?
I1 N2 . . 3.475(2) ?
I2 N1 . . 3.783(2) ?
I2 N3 . . 3.478(2) ?
I1 Mo1 . . 2.9159(5) ?
I2 Mo1 . . 2.9131(5) ?
Mo1 P1 . . 2.4384(8) ?
Mo1 P2 . . 2.4385(7) ?
Mo1 N1 . . 2.2742(19) ?
Mo1 C26 . . 2.002(2) ?
Mo1 C27 . . 1.922(2) ?
Cl3 Cl3' . . 0.679(14) ?
P1 N2 . . 1.727(2) ?
P1 C6 . . 1.840(2) ?
P1 C8 . . 1.827(3) ?
P2 N3 . . 1.7219(19) ?
P2 C10 . . 1.839(3) ?
P2 C12 . . 1.814(3) ?
O1 C27 . . 1.161(3) ?
O2 C26 . . 1.149(3) ?
N1 C1 . . 1.360(3) ?
N1 C5 . . 1.361(3) ?
N2 C1 . . 1.379(3) ?
N2 C14 . . 1.442(3) ?
N3 C5 . . 1.383(3) ?
N3 C20 . . 1.443(3) ?
C1 C2 . . 1.398(3) ?
C2 C3 . . 1.380(4) ?
C2 H1c2 . . 0.96 ?
C3 C4 . . 1.384(4) ?
C3 H1c3 . . 0.96 ?
C4 C5 . . 1.398(3) ?
C4 H1c4 . . 0.96 ?
C6 C7 . . 1.512(4) ?
C6 H1c6 . . 0.96 ?
C6 H2c6 . . 0.96 ?
C7 H1c7 . . 0.96 ?
C7 H2c7 . . 0.96 ?
C7 H3c7 . . 0.96 ?
C8 C9 . . 1.487(4) ?
C8 H1c8 . . 0.96 ?
C8 H2c8 . . 0.96 ?
C9 H1c9 . . 0.96 ?
C9 H2c9 . . 0.96 ?
C9 H3c9 . . 0.96 ?
C10 C11 . . 1.536(4) ?
C10 H1c10 . . 0.96 ?
C10 H2c10 . . 0.96 ?
C11 H1c11 . . 0.96 ?
C11 H2c11 . . 0.96 ?
C11 H3c11 . . 0.96 ?
C12 C13 . . 1.530(4) ?
C12 H1c12 . . 0.96 ?
C12 H2c12 . . 0.96 ?
C13 H1c13 . . 0.96 ?
C13 H2c13 . . 0.96 ?
C13 H3c13 . . 0.96 ?
C14 C15 . . 1.392(3) ?
C14 C19 . . 1.391(3) ?
C15 C16 . . 1.387(4) ?
C15 H1c15 . . 0.96 ?
C16 C17 . . 1.388(4) ?
C16 H1c16 . . 0.96 ?
C17 C18 . . 1.382(4) ?
C17 H1c17 . . 0.96 ?
C18 C19 . . 1.396(4) ?
C18 H1c18 . . 0.96 ?
C19 H1c19 . . 0.96 ?
C20 C21 . . 1.390(3) ?
C20 C25 . . 1.374(4) ?
C21 C22 . . 1.382(4) ?
C21 H1c21 . . 0.96 ?
C22 C23 . . 1.379(4) ?
C22 H1c22 . . 0.96 ?
C23 C24 . . 1.388(4) ?
C23 H1c23 . . 0.96 ?
C24 C25 . . 1.386(4) ?
C24 H1c24 . . 0.96 ?
C25 H1c25 . . 0.96 ?
C28 D1c28 . . 0.96 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N1 I1 N2 . . . 36.96(5) ?
N1 I2 N3 . . . 36.91(5) ?
P1 Mo1 P2 . . . 111.98(2) ?
P1 Mo1 C26 . . . 115.20(8) ?
P1 Mo1 C27 . . . 79.04(9) ?
P2 Mo1 C26 . . . 115.73(8) ?
P2 Mo1 C27 . . . 77.01(8) ?
I1 Mo1 I2 . . . 82.89(1) ?
I1 Mo1 P1 . . . 78.77(2) ?
I1 Mo1 P2 . . . 154.10(2) ?
I1 Mo1 N1 . . . 92.18(5) ?
I1 Mo1 C26 . . . 76.95(7) ?
I1 Mo1 C27 . . . 128.84(7) ?
I2 Mo1 P1 . . . 154.90(2) ?
I2 Mo1 P2 . . . 78.77(2) ?
I2 Mo1 N1 . . . 92.82(5) ?
I2 Mo1 C26 . . . 76.55(8) ?
I2 Mo1 C27 . . . 126.03(7) ?
P1 Mo1 N1 . . . 71.06(5) ?
P2 Mo1 N1 . . . 70.79(5) ?
N1 Mo1 C26 . . . 165.53(9) ?
N1 Mo1 C27 . . . 122.47(9) ?
C26 Mo1 C27 . . . 72.01(10) ?
Mo1 P1 N2 . . . 101.42(8) ?
Mo1 P1 C6 . . . 119.74(9) ?
Mo1 P1 C8 . . . 123.46(9) ?
N2 P1 C6 . . . 102.08(10) ?
N2 P1 C8 . . . 104.29(12) ?
C6 P1 C8 . . . 102.75(11) ?
Mo1 P2 N3 . . . 101.66(7) ?
Mo1 P2 C10 . . . 116.12(9) ?
Mo1 P2 C12 . . . 123.59(8) ?
N3 P2 C10 . . . 104.70(10) ?
N3 P2 C12 . . . 104.87(11) ?
C10 P2 C12 . . . 103.85(12) ?
I1 N1 I2 . . . 61.48(3) ?
I1 N1 C1 . . . 79.16(12) ?
I1 N1 C5 . . . 133.36(13) ?
I2 N1 C1 . . . 133.92(13) ?
I2 N1 C5 . . . 79.16(13) ?
C1 N1 C5 . . . 118.45(19) ?
I1 N2 P1 . . . 73.66(7) ?
I1 N2 C1 . . . 90.75(13) ?
I1 N2 C14 . . . 114.34(13) ?
P1 N2 C1 . . . 116.23(17) ?
P1 N2 C14 . . . 123.53(16) ?
C1 N2 C14 . . . 119.28(19) ?
I2 N3 P2 . . . 73.53(6) ?
I2 N3 C5 . . . 91.28(12) ?
I2 N3 C20 . . . 114.60(14) ?
P2 N3 C5 . . . 115.76(16) ?
P2 N3 C20 . . . 125.07(16) ?
C5 N3 C20 . . . 118.09(18) ?
N1 C1 N2 . . . 115.14(19) ?
N1 C1 C2 . . . 121.9(2) ?
N2 C1 C2 . . . 122.9(2) ?
C1 C2 C3 . . . 117.4(2) ?
C1 C2 H1c2 . . . 121.28 ?
C3 C2 H1c2 . . . 121.28 ?
C2 C3 C4 . . . 121.7(2) ?
C2 C3 H1c3 . . . 119.14 ?
C4 C3 H1c3 . . . 119.14 ?
C3 C4 C5 . . . 117.6(2) ?
C3 C4 H1c4 . . . 121.18 ?
C5 C4 H1c4 . . . 121.18 ?
N1 C5 N3 . . . 115.16(19) ?
N1 C5 C4 . . . 121.6(2) ?
N3 C5 C4 . . . 123.2(2) ?
P1 C6 C7 . . . 116.64(18) ?
P1 C6 H1c6 . . . 109.47 ?
P1 C6 H2c6 . . . 109.47 ?
C7 C6 H1c6 . . . 109.47 ?
C7 C6 H2c6 . . . 109.47 ?
H1c6 C6 H2c6 . . . 101.21 ?
C6 C7 H1c7 . . . 109.47 ?
C6 C7 H2c7 . . . 109.47 ?
C6 C7 H3c7 . . . 109.47 ?
H1c7 C7 H2c7 . . . 109.47 ?
H1c7 C7 H3c7 . . . 109.47 ?
H2c7 C7 H3c7 . . . 109.47 ?
P1 C8 C9 . . . 114.1(2) ?
P1 C8 H1c8 . . . 109.47 ?
P1 C8 H2c8 . . . 109.47 ?
C9 C8 H1c8 . . . 109.47 ?
C9 C8 H2c8 . . . 109.47 ?
H1c8 C8 H2c8 . . . 104.38 ?
C8 C9 H1c9 . . . 109.47 ?
C8 C9 H2c9 . . . 109.47 ?
C8 C9 H3c9 . . . 109.47 ?
H1c9 C9 H2c9 . . . 109.47 ?
H1c9 C9 H3c9 . . . 109.47 ?
H2c9 C9 H3c9 . . . 109.47 ?
P2 C10 C11 . . . 117.9(2) ?
P2 C10 H1c10 . . . 109.47 ?
P2 C10 H2c10 . . . 109.47 ?
C11 C10 H1c10 . . . 109.47 ?
C11 C10 H2c10 . . . 109.47 ?
H1c10 C10 H2c10 . . . 99.41 ?
C10 C11 H1c11 . . . 109.47 ?
C10 C11 H2c11 . . . 109.47 ?
C10 C11 H3c11 . . . 109.47 ?
H1c11 C11 H2c11 . . . 109.47 ?
H1c11 C11 H3c11 . . . 109.47 ?
H2c11 C11 H3c11 . . . 109.47 ?
P2 C12 C13 . . . 111.46(19) ?
P2 C12 H1c12 . . . 109.47 ?
P2 C12 H2c12 . . . 109.47 ?
C13 C12 H1c12 . . . 109.47 ?
C13 C12 H2c12 . . . 109.47 ?
H1c12 C12 H2c12 . . . 107.41 ?
C12 C13 H1c13 . . . 109.47 ?
C12 C13 H2c13 . . . 109.47 ?
C12 C13 H3c13 . . . 109.47 ?
H1c13 C13 H2c13 . . . 109.47 ?
H1c13 C13 H3c13 . . . 109.47 ?
H2c13 C13 H3c13 . . . 109.47 ?
N2 C14 C15 . . . 120.4(2) ?
N2 C14 C19 . . . 119.0(2) ?
C15 C14 C19 . . . 120.5(2) ?
C14 C15 C16 . . . 119.5(2) ?
C14 C15 H1c15 . . . 120.26 ?
C16 C15 H1c15 . . . 120.26 ?
C15 C16 C17 . . . 120.4(2) ?
C15 C16 H1c16 . . . 119.79 ?
C17 C16 H1c16 . . . 119.79 ?
C16 C17 C18 . . . 119.9(3) ?
C16 C17 H1c17 . . . 120.05 ?
C18 C17 H1c17 . . . 120.05 ?
C17 C18 C19 . . . 120.4(2) ?
C17 C18 H1c18 . . . 119.79 ?
C19 C18 H1c18 . . . 119.79 ?
C14 C19 C18 . . . 119.3(2) ?
C14 C19 H1c19 . . . 120.38 ?
C18 C19 H1c19 . . . 120.37 ?
N3 C20 C21 . . . 119.2(2) ?
N3 C20 C25 . . . 120.2(2) ?
C21 C20 C25 . . . 120.5(2) ?
C20 C21 C22 . . . 119.4(3) ?
C20 C21 H1c21 . . . 120.32 ?
C22 C21 H1c21 . . . 120.32 ?
C21 C22 C23 . . . 120.5(2) ?
C21 C22 H1c22 . . . 119.77 ?
C23 C22 H1c22 . . . 119.77 ?
C22 C23 C24 . . . 119.9(3) ?
C22 C23 H1c23 . . . 120.05 ?
C24 C23 H1c23 . . . 120.05 ?
C23 C24 C25 . . . 119.8(3) ?
C23 C24 H1c24 . . . 120.08 ?
C25 C24 H1c24 . . . 120.08 ?
C20 C25 C24 . . . 119.9(2) ?
C20 C25 H1c25 . . . 120.04 ?
C24 C25 H1c25 . . . 120.03 ?
Mo1 C26 O2 . . . 177.5(2) ?
Mo1 C27 O1 . . . 175.4(2) ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
? ? ? ? ? ? ? ? ? ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
? ? ? ? ? ? ? ? ? ? ?
_chemical_properties_physical    Air-sensitive
####################################################################### 
# 
# 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_7a
_database_code_depnum_ccdc_archive 'CCDC 1478555'
_audit_update_record             
;
2016-05-06 deposited with the CCDC.
2016-07-20 downloaded from the CCDC.
;
#=======================================================================

_audit_creation_method           'Jana2006 Version : 24/09/2013'

# 5. CHEMICAL DATA

_chemical_name_systematic        
; ?
;
_chemical_name_common            ?
_chemical_formula_moiety         'C27 H33 I2 N3 O2 P2 W1'
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_formula_iupac          ?
_chemical_formula_sum            'C27 H33 I2 N3 O2 P2 W1'
_chemical_formula_weight         931.2
_chemical_melting_point          ?
_chemical_compound_source        ?
_chemical_absolute_configuration .

#=======================================================================

# 6. CRYSTAL DATA

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ycb'
_symmetry_Int_Tables_number      14

loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2

_cell_length_a                   11.5163(5)
_cell_length_b                   15.1435(7)
_cell_length_c                   19.9571(11)
_cell_angle_alpha                90
_cell_angle_beta                 100.1730(10)
_cell_angle_gamma                90
_cell_volume                     3425.7(3)

loop_
_jana_cell_twin_matrix_id
_jana_cell_twin_volume_fraction
_jana_cell_twin_matrix_1_1
_jana_cell_twin_matrix_1_2
_jana_cell_twin_matrix_1_3
_jana_cell_twin_matrix_2_1
_jana_cell_twin_matrix_2_2
_jana_cell_twin_matrix_2_3
_jana_cell_twin_matrix_3_1
_jana_cell_twin_matrix_3_2
_jana_cell_twin_matrix_3_3
? ? ? ? ? ? ? ? ? ? ?
_cell_formula_units_Z            4

_cell_measurement_reflns_used    9814
_cell_measurement_theta_min      2.3
_cell_measurement_theta_max      32.5
_cell_measurement_temperature    100
_cell_special_details            
; ?
;

_exptl_crystal_density_diffrn    1.8049
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             1768

_exptl_absorpt_coefficient_mu    5.293
_exptl_crystal_description       parallelepiped
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.12
_exptl_crystal_size_rad          ?
_exptl_crystal_colour            'translucent yellow'
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_correction_T_min  0.58
_exptl_absorpt_correction_T_max  0.80

#=======================================================================

# 7. EXPERIMENTAL DATA

_exptl_special_details           ?

_diffrn_ambient_temperature      100
_diffrn_source                   ?
_diffrn_source_power             ?
_diffrn_source_voltage           ?
_diffrn_source_current           ?
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker KAPPA APEX II CCD'
_diffrn_detector                 ?
_diffrn_detector_area_resol_mean ?
_diffrn_measurement_method       'ω- and φ-scans'
_diffrn_measurement_specimen_support ?

_diffrn_reflns_number            57478
_diffrn_reflns_theta_min         2.07
_diffrn_reflns_theta_max         32.59
_diffrn_reflns_theta_full        32.59
_diffrn_measured_fraction_theta_max 1
_diffrn_measured_fraction_theta_full 1
_diffrn_reflns_av_R_equivalents  0.032
_diffrn_reflns_av_unetI/netI     0.0268
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_reduction_process ?

_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
? ? ?

_diffrn_radiation_probe          X-ray

#=======================================================================

# 8. REFINEMENT DATA

_refine_special_details          SQUEEZE

_reflns_number_total             12474
_reflns_number_gt                10272
_reflns_threshold_expression     I>3σ(I)

_refine_ls_structure_factor_coef F
_refine_ls_R_factor_gt           0.0284
_refine_ls_wR_factor_gt          0.0327
_refine_ls_R_factor_all          0.0384
_refine_ls_wR_factor_ref         0.0339
_refine_ls_goodness_of_fit_ref   1.61
_refine_ls_goodness_of_fit_gt    1.72
_refine_ls_restrained_S_gt       ?
_refine_ls_restrained_S_all      ?
_refine_ls_number_reflns         12474
_refine_ls_number_parameters     334
_refine_ls_number_restraints     0
_refine_ls_number_constraints    132
_refine_ls_weighting_scheme      sigma
_refine_ls_weighting_details     w=1/(σ²(F)+0.0001F²)
_refine_ls_hydrogen_treatment    constr
_refine_ls_shift/su_max          0.0425
_refine_ls_shift/su_mean         0.0031
_refine_diff_density_max         1.81
_refine_diff_density_min         -1.11
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details ?
_refine_ls_abs_structure_Flack   ?
_refine_ls_abs_structure_Rogers  ?

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C 0.0033 0.0016 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
H 0.0000 0.0000 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
I -0.4742 1.8119 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
N 0.0061 0.0033 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
O 0.0106 0.0060 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
P 0.1023 0.0942 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
W -0.8490 6.8722 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  ?
_computing_molecular_graphics    ?
_computing_publication_material  ?

loop_
_restr_distance_atom_site_label_1
_restr_distance_site_symmetry_1
_restr_distance_atom_site_label_2
_restr_distance_site_symmetry_2
_restr_distance_target
_restr_distance_target_weight_param
? ? ? ? ? ?

loop_
_restr_angle_atom_site_label_1
_restr_angle_site_symmetry_1
_restr_angle_atom_site_label_2
_restr_angle_site_symmetry_2
_restr_angle_atom_site_label_3
_restr_angle_site_symmetry_3
_restr_angle_target
_restr_angle_target_weight_param
? ? ? ? ? ? ? ?

loop_
_restr_torsion_atom_site_label_1
_restr_torsion_site_symmetry_1
_restr_torsion_atom_site_label_2
_restr_torsion_site_symmetry_2
_restr_torsion_atom_site_label_3
_restr_torsion_site_symmetry_3
_restr_torsion_atom_site_label_4
_restr_torsion_site_symmetry_4
_restr_torsion_angle_target
_restr_torsion_weight_param
? ? ? ? ? ? ? ? ? ?

loop_
_restr_equal_distance_atom_site_label_1
_restr_equal_distance_site_symmetry_1
_restr_equal_distance_atom_site_label_2
_restr_equal_distance_site_symmetry_2
_restr_equal_distance_class_class_id
_restr_equal_distance_class_target_weight_param
? ? ? ? ? ?

loop_
_restr_equal_angle_atom_site_label_1
_restr_equal_angle_site_symmetry_1
_restr_equal_angle_atom_site_label_2
_restr_equal_angle_site_symmetry_2
_restr_equal_angle_atom_site_label_3
_restr_equal_angle_site_symmetry_3
_restr_equal_angle_class_class_id
_restr_equal_angle_class_target_weight_param
? ? ? ? ? ? ? ?

loop_
_restr_equal_torsion_atom_site_label_1
_restr_equal_torsion_site_symmetry_1
_restr_equal_torsion_atom_site_label_2
_restr_equal_torsion_site_symmetry_2
_restr_equal_torsion_atom_site_label_3
_restr_equal_torsion_site_symmetry_3
_restr_equal_torsion_atom_site_label_4
_restr_equal_torsion_site_symmetry_4
_restr_equal_torsion_class_class_id
_restr_equal_torsion_class_target_weight_param
? ? ? ? ? ? ? ? ? ?


#=======================================================================

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_adp_type
_atom_site_U_iso_or_equiv
_atom_site_site_symmetry_multiplicity
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
W1 W 0.661437(9) 0.103080(7) 0.238882(6) Uani 0.01143(3) 4 1 d . . .
I1 I 0.473575(16) 0.232642(11) 0.228877(10) Uani 0.01482(5) 4 1 d . . .
I2 I 0.666068(17) 0.165962(12) 0.102240(10) Uani 0.01777(5) 4 1 d . . .
P1 P 0.56347(6) 0.05729(5) 0.33110(4) Uani 0.01124(18) 4 1 d . . .
P2 P 0.76591(6) -0.01696(5) 0.19445(4) Uani 0.01235(19) 4 1 d . . .
N1 N 0.53007(19) -0.00548(14) 0.20087(12) Uani 0.0102(6) 4 1 d . . .
N2 N 0.42715(19) 0.02370(15) 0.28830(13) Uani 0.0116(6) 4 1 d . . .
N3 N 0.6575(2) -0.06192(15) 0.13369(12) Uani 0.0122(6) 4 1 d . . .
C1 C 0.4262(2) -0.01207(17) 0.22469(15) Uani 0.0117(7) 4 1 d . . .
C2 C 0.3276(2) -0.05308(17) 0.18699(15) Uani 0.0131(7) 4 1 d . . .
C3 C 0.3399(2) -0.09432(17) 0.12716(16) Uani 0.0149(8) 4 1 d . . .
C4 C 0.4484(2) -0.09892(18) 0.10643(15) Uani 0.0141(7) 4 1 d . . .
C5 C 0.5427(2) -0.05528(18) 0.14616(14) Uani 0.0119(7) 4 1 d . . .
C6 C 0.6227(3) -0.04151(19) 0.37812(15) Uani 0.0166(8) 4 1 d . . .
C7 C 0.5728(3) -0.0659(2) 0.44190(18) Uani 0.0234(9) 4 1 d . . .
C8 C 0.5338(2) 0.13258(18) 0.39661(14) Uani 0.0137(7) 4 1 d . . .
C9 C 0.6478(3) 0.1651(2) 0.43942(17) Uani 0.0230(9) 4 1 d . . .
C10 C 0.8153(3) -0.10727(19) 0.25452(16) Uani 0.0197(9) 4 1 d . . .
C11 C 0.9080(3) -0.1731(2) 0.2382(2) Uani 0.0306(11) 4 1 d . . .
C12 C 0.8877(2) 0.0004(2) 0.14902(17) Uani 0.0188(8) 4 1 d . . .
C13 C 0.9886(3) 0.0504(3) 0.1928(2) Uani 0.0311(11) 4 1 d . . .
C14 C 0.3254(2) 0.01340(18) 0.32064(15) Uani 0.0131(7) 4 1 d . . .
C15 C 0.2991(3) -0.0688(2) 0.34492(16) Uani 0.0183(8) 4 1 d . . .
C16 C 0.2027(3) -0.0771(2) 0.37784(17) Uani 0.0217(9) 4 1 d . . .
C17 C 0.1338(3) -0.0047(2) 0.38603(18) Uani 0.0260(10) 4 1 d . . .
C18 C 0.1594(3) 0.0767(2) 0.35971(17) Uani 0.0208(9) 4 1 d . . .
C19 C 0.2542(2) 0.08581(19) 0.32639(16) Uani 0.0164(8) 4 1 d . . .
C20 C 0.6776(2) -0.11046(18) 0.07475(15) Uani 0.0124(7) 4 1 d . . .
C21 C 0.7061(3) -0.19954(19) 0.08101(16) Uani 0.0182(8) 4 1 d . . .
C22 C 0.7239(3) -0.2458(2) 0.02405(17) Uani 0.0229(9) 4 1 d . . .
C23 C 0.7100(3) -0.2055(2) -0.03886(17) Uani 0.0210(9) 4 1 d . . .
C24 C 0.6793(3) -0.1176(2) -0.04466(17) Uani 0.0233(9) 4 1 d . . .
C25 C 0.6646(3) -0.0691(2) 0.01228(16) Uani 0.0186(8) 4 1 d . . .
C26 C 0.7908(2) 0.08134(19) 0.31292(16) Uani 0.0148(8) 4 1 d . . .
C27 C 0.7539(2) 0.21488(19) 0.25588(16) Uani 0.0158(8) 4 1 d . . .
O1 O 0.86967(18) 0.07253(15) 0.35768(12) Uani 0.0211(6) 4 1 d . . .
O2 O 0.80983(19) 0.27726(14) 0.26735(13) Uani 0.0226(7) 4 1 d . . .
H1c2 H 0.253071 -0.052591 0.202287 Uiso 0.0157 4 1 d . . .
H1c3 H 0.272107 -0.120379 0.09929 Uiso 0.0179 4 1 d . . .
H1c4 H 0.458173 -0.130916 0.066269 Uiso 0.017 4 1 d . . .
H1c6 H 0.615517 -0.091152 0.347753 Uiso 0.0199 4 1 d . . .
H2c6 H 0.707028 -0.037102 0.389454 Uiso 0.0199 4 1 d . . .
H1c7 H 0.604982 -0.026938 0.478471 Uiso 0.0281 4 1 d . . .
H2c7 H 0.488484 -0.060212 0.432617 Uiso 0.0281 4 1 d . . .
H3c7 H 0.593767 -0.125679 0.454609 Uiso 0.0281 4 1 d . . .
H1c8 H 0.48927 0.182071 0.375791 Uiso 0.0164 4 1 d . . .
H2c8 H 0.487324 0.103067 0.425291 Uiso 0.0164 4 1 d . . .
H1c9 H 0.630143 0.201999 0.475405 Uiso 0.0276 4 1 d . . .
H2c9 H 0.693921 0.115436 0.458588 Uiso 0.0276 4 1 d . . .
H3c9 H 0.691588 0.198362 0.411348 Uiso 0.0276 4 1 d . . .
H1c10 H 0.840657 -0.083339 0.299249 Uiso 0.0236 4 1 d . . .
H2c10 H 0.747875 -0.139011 0.264037 Uiso 0.0236 4 1 d . . .
H1c11 H 0.919379 -0.218925 0.271951 Uiso 0.0367 4 1 d . . .
H2c11 H 0.881242 -0.198705 0.194133 Uiso 0.0367 4 1 d . . .
H3c11 H 0.981253 -0.142859 0.238208 Uiso 0.0367 4 1 d . . .
H1c12 H 0.915866 -0.055655 0.136097 Uiso 0.0225 4 1 d . . .
H2c12 H 0.860344 0.033045 0.108045 Uiso 0.0225 4 1 d . . .
H1c13 H 0.962814 0.108939 0.201486 Uiso 0.0373 4 1 d . . .
H2c13 H 1.012258 0.019907 0.235121 Uiso 0.0373 4 1 d . . .
H3c13 H 1.054247 0.053977 0.169163 Uiso 0.0373 4 1 d . . .
H1c15 H 0.346819 -0.119285 0.339083 Uiso 0.022 4 1 d . . .
H1c16 H 0.184072 -0.133658 0.394977 Uiso 0.026 4 1 d . . .
H1c17 H 0.068518 -0.010501 0.409727 Uiso 0.0312 4 1 d . . .
H1c18 H 0.110842 0.12689 0.364769 Uiso 0.025 4 1 d . . .
H1c19 H 0.270522 0.141737 0.307404 Uiso 0.0197 4 1 d . . .
H1c21 H 0.713215 -0.228565 0.124316 Uiso 0.0219 4 1 d . . .
H1c22 H 0.746292 -0.306898 0.028284 Uiso 0.0275 4 1 d . . .
H1c23 H 0.721654 -0.238417 -0.078237 Uiso 0.0253 4 1 d . . .
H1c24 H 0.667967 -0.089604 -0.088488 Uiso 0.0279 4 1 d . . .
H1c25 H 0.645608 -0.007375 0.008214 Uiso 0.0224 4 1 d . . .


loop_
_jana_atom_site_ADP_C_label
_jana_atom_site_ADP_C_type_symbol
_jana_atom_site_ADP_C_111
_jana_atom_site_ADP_C_112
_jana_atom_site_ADP_C_113
_jana_atom_site_ADP_C_122
_jana_atom_site_ADP_C_123
_jana_atom_site_ADP_C_133
_jana_atom_site_ADP_C_222
_jana_atom_site_ADP_C_223
_jana_atom_site_ADP_C_233
_jana_atom_site_ADP_C_333
? ? ? ? ? ? ? ? ? ? ? ?

loop_
_jana_atom_site_ADP_D_label
_jana_atom_site_ADP_D_type_symbol
_jana_atom_site_ADP_D_1111
_jana_atom_site_ADP_D_1112
_jana_atom_site_ADP_D_1113
_jana_atom_site_ADP_D_1122
_jana_atom_site_ADP_D_1123
_jana_atom_site_ADP_D_1133
_jana_atom_site_ADP_D_1222
_jana_atom_site_ADP_D_1223
_jana_atom_site_ADP_D_1233
_jana_atom_site_ADP_D_1333
_jana_atom_site_ADP_D_2222
_jana_atom_site_ADP_D_2223
_jana_atom_site_ADP_D_2233
_jana_atom_site_ADP_D_2333
_jana_atom_site_ADP_D_3333
? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?

loop_
_jana_atom_site_ADP_E_label
_jana_atom_site_ADP_E_type_symbol
_jana_atom_site_ADP_E_11111
_jana_atom_site_ADP_E_11112
_jana_atom_site_ADP_E_11113
_jana_atom_site_ADP_E_11122
_jana_atom_site_ADP_E_11123
_jana_atom_site_ADP_E_11133
_jana_atom_site_ADP_E_11222
_jana_atom_site_ADP_E_11223
_jana_atom_site_ADP_E_11233
_jana_atom_site_ADP_E_11333
_jana_atom_site_ADP_E_12222
_jana_atom_site_ADP_E_12223
_jana_atom_site_ADP_E_12233
_jana_atom_site_ADP_E_12333
_jana_atom_site_ADP_E_13333
_jana_atom_site_ADP_E_22222
_jana_atom_site_ADP_E_22223
_jana_atom_site_ADP_E_22233
_jana_atom_site_ADP_E_22333
_jana_atom_site_ADP_E_23333
_jana_atom_site_ADP_E_33333
? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?

loop_
_jana_atom_site_ADP_F_label
_jana_atom_site_ADP_F_type_symbol
_jana_atom_site_ADP_F_111111
_jana_atom_site_ADP_F_111112
_jana_atom_site_ADP_F_111113
_jana_atom_site_ADP_F_111122
_jana_atom_site_ADP_F_111123
_jana_atom_site_ADP_F_111133
_jana_atom_site_ADP_F_111222
_jana_atom_site_ADP_F_111223
_jana_atom_site_ADP_F_111233
_jana_atom_site_ADP_F_111333
_jana_atom_site_ADP_F_112222
_jana_atom_site_ADP_F_112223
_jana_atom_site_ADP_F_112233
_jana_atom_site_ADP_F_112333
_jana_atom_site_ADP_F_113333
_jana_atom_site_ADP_F_122222
_jana_atom_site_ADP_F_122223
_jana_atom_site_ADP_F_122233
_jana_atom_site_ADP_F_122333
_jana_atom_site_ADP_F_123333
_jana_atom_site_ADP_F_133333
_jana_atom_site_ADP_F_222222
_jana_atom_site_ADP_F_222223
_jana_atom_site_ADP_F_222233
_jana_atom_site_ADP_F_222333
_jana_atom_site_ADP_F_223333
_jana_atom_site_ADP_F_233333
_jana_atom_site_ADP_F_333333
? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?


#=======================================================================

# 10. MOLECULAR GEOMETRY


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
W1 I1 . . 2.9013(3) ?
W1 I2 . . 2.8978(3) ?
W1 P1 . . 2.4237(8) ?
W1 P2 . . 2.4322(8) ?
W1 C26 . . 1.932(3) ?
W1 C27 . . 1.997(3) ?
I1 N1 . . 3.724(2) ?
I1 N2 . . 3.454(2) ?
I2 N1 . . 3.762(2) ?
I2 N3 . . 3.512(2) ?
P1 N2 . . 1.726(2) ?
P1 C6 . . 1.833(3) ?
P1 C8 . . 1.812(3) ?
P2 N3 . . 1.720(2) ?
P2 C10 . . 1.841(3) ?
P2 C12 . . 1.818(3) ?
N1 C1 . . 1.366(4) ?
N1 C5 . . 1.356(4) ?
N2 C1 . . 1.379(4) ?
N2 C14 . . 1.443(4) ?
N3 C5 . . 1.391(4) ?
N3 C20 . . 1.440(4) ?
C1 C2 . . 1.393(4) ?
C2 C3 . . 1.377(4) ?
C2 H1c2 . . 0.96 ?
C3 C4 . . 1.385(4) ?
C3 H1c3 . . 0.96 ?
C4 C5 . . 1.394(4) ?
C4 H1c4 . . 0.96 ?
C6 C7 . . 1.531(5) ?
C6 H1c6 . . 0.96 ?
C6 H2c6 . . 0.96 ?
C7 H1c7 . . 0.96 ?
C7 H2c7 . . 0.96 ?
C7 H3c7 . . 0.96 ?
C8 C9 . . 1.517(4) ?
C8 H1c8 . . 0.96 ?
C8 H2c8 . . 0.96 ?
C9 H1c9 . . 0.96 ?
C9 H2c9 . . 0.96 ?
C9 H3c9 . . 0.96 ?
C10 C11 . . 1.538(5) ?
C10 H1c10 . . 0.96 ?
C10 H2c10 . . 0.96 ?
C11 H1c11 . . 0.96 ?
C11 H2c11 . . 0.96 ?
C11 H3c11 . . 0.96 ?
C12 C13 . . 1.526(4) ?
C12 H1c12 . . 0.96 ?
C12 H2c12 . . 0.96 ?
C13 H1c13 . . 0.96 ?
C13 H2c13 . . 0.96 ?
C13 H3c13 . . 0.96 ?
C14 C15 . . 1.389(4) ?
C14 C19 . . 1.386(4) ?
C15 C16 . . 1.392(5) ?
C15 H1c15 . . 0.96 ?
C16 C17 . . 1.380(5) ?
C16 H1c16 . . 0.96 ?
C17 C18 . . 1.392(5) ?
C17 H1c17 . . 0.96 ?
C18 C19 . . 1.381(5) ?
C18 H1c18 . . 0.96 ?
C19 H1c19 . . 0.96 ?
C20 C21 . . 1.389(4) ?
C20 C25 . . 1.380(4) ?
C21 C22 . . 1.381(5) ?
C21 H1c21 . . 0.96 ?
C22 C23 . . 1.380(5) ?
C22 H1c22 . . 0.96 ?
C23 C24 . . 1.377(4) ?
C23 H1c23 . . 0.96 ?
C24 C25 . . 1.388(5) ?
C24 H1c24 . . 0.96 ?
C25 H1c25 . . 0.96 ?
C26 O1 . . 1.164(3) ?
C27 O2 . . 1.143(4) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
I1 W1 I2 . . . 81.40(1) ?
I1 W1 P1 . . . 78.71(2) ?
I1 W1 P2 . . . 153.03(2) ?
I1 W1 N1 . . . 91.25(6) ?
I1 W1 C26 . . . 129.25(9) ?
I1 W1 C27 . . . 78.88(7) ?
I2 W1 P1 . . . 153.77(2) ?
I2 W1 P2 . . . 79.05(2) ?
I2 W1 N1 . . . 92.60(6) ?
I2 W1 C26 . . . 129.48(8) ?
I2 W1 C27 . . . 77.49(9) ?
P1 W1 P2 . . . 112.93(3) ?
P1 W1 C26 . . . 76.69(10) ?
P1 W1 C27 . . . 114.80(10) ?
P2 W1 C26 . . . 77.72(9) ?
P2 W1 C27 . . . 114.34(9) ?
C26 W1 C27 . . . 72.45(12) ?
N1 I1 N2 . . . 37.45(6) ?
N1 I2 N3 . . . 36.98(5) ?
W1 P1 N2 . . . 102.31(9) ?
W1 P1 C6 . . . 116.19(11) ?
W1 P1 C8 . . . 122.71(10) ?
N2 P1 C6 . . . 103.67(12) ?
N2 P1 C8 . . . 105.74(12) ?
C6 P1 C8 . . . 104.17(13) ?
W1 P2 N3 . . . 102.05(8) ?
W1 P2 C10 . . . 115.69(11) ?
W1 P2 C12 . . . 123.27(10) ?
N3 P2 C10 . . . 105.50(12) ?
N3 P2 C12 . . . 103.49(13) ?
C10 P2 C12 . . . 104.79(14) ?
I1 N1 I2 . . . 60.68(3) ?
I1 N1 C1 . . . 80.31(14) ?
I1 N1 C5 . . . 134.91(17) ?
I2 N1 C1 . . . 134.69(16) ?
I2 N1 C5 . . . 81.29(16) ?
C1 N1 C5 . . . 117.7(2) ?
I1 N2 P1 . . . 73.59(8) ?
I1 N2 C1 . . . 91.15(15) ?
I1 N2 C14 . . . 116.09(15) ?
P1 N2 C1 . . . 115.46(19) ?
P1 N2 C14 . . . 123.39(19) ?
C1 N2 C14 . . . 119.7(2) ?
I2 N3 P2 . . . 72.38(8) ?
I2 N3 C5 . . . 91.06(15) ?
I2 N3 C20 . . . 110.00(16) ?
P2 N3 C5 . . . 116.07(19) ?
P2 N3 C20 . . . 125.22(19) ?
C5 N3 C20 . . . 118.5(2) ?
N1 C1 N2 . . . 115.3(2) ?
N1 C1 C2 . . . 121.7(3) ?
N2 C1 C2 . . . 123.0(3) ?
C1 C2 C3 . . . 118.1(3) ?
C1 C2 H1c2 . . . 120.95 ?
C3 C2 H1c2 . . . 120.95 ?
C2 C3 C4 . . . 121.2(2) ?
C2 C3 H1c3 . . . 119.38 ?
C4 C3 H1c3 . . . 119.38 ?
C3 C4 C5 . . . 117.4(3) ?
C3 C4 H1c4 . . . 121.31 ?
C5 C4 H1c4 . . . 121.31 ?
N1 C5 N3 . . . 115.2(2) ?
N1 C5 C4 . . . 122.5(3) ?
N3 C5 C4 . . . 122.3(3) ?
P1 C6 C7 . . . 117.5(2) ?
P1 C6 H1c6 . . . 109.47 ?
P1 C6 H2c6 . . . 109.47 ?
C7 C6 H1c6 . . . 109.47 ?
C7 C6 H2c6 . . . 109.47 ?
H1c6 C6 H2c6 . . . 100 ?
C6 C7 H1c7 . . . 109.47 ?
C6 C7 H2c7 . . . 109.47 ?
C6 C7 H3c7 . . . 109.47 ?
H1c7 C7 H2c7 . . . 109.47 ?
H1c7 C7 H3c7 . . . 109.47 ?
H2c7 C7 H3c7 . . . 109.47 ?
P1 C8 C9 . . . 110.8(2) ?
P1 C8 H1c8 . . . 109.47 ?
P1 C8 H2c8 . . . 109.47 ?
C9 C8 H1c8 . . . 109.47 ?
C9 C8 H2c8 . . . 109.47 ?
H1c8 C8 H2c8 . . . 108.09 ?
C8 C9 H1c9 . . . 109.47 ?
C8 C9 H2c9 . . . 109.47 ?
C8 C9 H3c9 . . . 109.47 ?
H1c9 C9 H2c9 . . . 109.47 ?
H1c9 C9 H3c9 . . . 109.47 ?
H2c9 C9 H3c9 . . . 109.47 ?
P2 C10 C11 . . . 119.3(3) ?
P2 C10 H1c10 . . . 109.47 ?
P2 C10 H2c10 . . . 109.47 ?
C11 C10 H1c10 . . . 109.47 ?
C11 C10 H2c10 . . . 109.47 ?
H1c10 C10 H2c10 . . . 97.42 ?
C10 C11 H1c11 . . . 109.47 ?
C10 C11 H2c11 . . . 109.47 ?
C10 C11 H3c11 . . . 109.47 ?
H1c11 C11 H2c11 . . . 109.47 ?
H1c11 C11 H3c11 . . . 109.47 ?
H2c11 C11 H3c11 . . . 109.47 ?
P2 C12 C13 . . . 111.3(2) ?
P2 C12 H1c12 . . . 109.47 ?
P2 C12 H2c12 . . . 109.47 ?
C13 C12 H1c12 . . . 109.47 ?
C13 C12 H2c12 . . . 109.47 ?
H1c12 C12 H2c12 . . . 107.59 ?
C12 C13 H1c13 . . . 109.47 ?
C12 C13 H2c13 . . . 109.47 ?
C12 C13 H3c13 . . . 109.47 ?
H1c13 C13 H2c13 . . . 109.47 ?
H1c13 C13 H3c13 . . . 109.47 ?
H2c13 C13 H3c13 . . . 109.47 ?
N2 C14 C15 . . . 119.8(3) ?
N2 C14 C19 . . . 119.4(3) ?
C15 C14 C19 . . . 120.8(3) ?
C14 C15 C16 . . . 119.1(3) ?
C14 C15 H1c15 . . . 120.44 ?
C16 C15 H1c15 . . . 120.44 ?
C15 C16 C17 . . . 120.5(3) ?
C15 C16 H1c16 . . . 119.75 ?
C17 C16 H1c16 . . . 119.75 ?
C16 C17 C18 . . . 119.6(3) ?
C16 C17 H1c17 . . . 120.2 ?
C18 C17 H1c17 . . . 120.2 ?
C17 C18 C19 . . . 120.6(3) ?
C17 C18 H1c18 . . . 119.71 ?
C19 C18 H1c18 . . . 119.71 ?
C14 C19 C18 . . . 119.3(3) ?
C14 C19 H1c19 . . . 120.34 ?
C18 C19 H1c19 . . . 120.34 ?
N3 C20 C21 . . . 119.5(3) ?
N3 C20 C25 . . . 119.9(2) ?
C21 C20 C25 . . . 120.6(3) ?
C20 C21 C22 . . . 119.1(3) ?
C20 C21 H1c21 . . . 120.47 ?
C22 C21 H1c21 . . . 120.47 ?
C21 C22 C23 . . . 120.9(3) ?
C21 C22 H1c22 . . . 119.53 ?
C23 C22 H1c22 . . . 119.53 ?
C22 C23 C24 . . . 119.4(3) ?
C22 C23 H1c23 . . . 120.29 ?
C24 C23 H1c23 . . . 120.29 ?
C23 C24 C25 . . . 120.6(3) ?
C23 C24 H1c24 . . . 119.69 ?
C25 C24 H1c24 . . . 119.69 ?
C20 C25 C24 . . . 119.3(3) ?
C20 C25 H1c25 . . . 120.33 ?
C24 C25 H1c25 . . . 120.33 ?
W1 C26 O1 . . . 176.8(3) ?
W1 C27 O2 . . . 177.5(2) ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
? ? ? ? ? ? ? ? ? ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
? ? ? ? ? ? ? ? ? ? ?

# SQUEEZE RESULTS (APPEND TO CIF)
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
1 0.000 0.000 0.000 287.2 60.5
2 0.000 0.500 0.500 287.2 61.0
_platon_squeeze_details          
;
;
_chemical_properties_physical    Air-sensitive
####################################################################### 
# 
# 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_8a
_database_code_depnum_ccdc_archive 'CCDC 1478556'
_audit_update_record             
;
2016-05-06 deposited with the CCDC.
2016-07-20 downloaded from the CCDC.
;
#=======================================================================

_audit_creation_method           'Jana2006 Version : 07/04/2015'

# 5. CHEMICAL DATA

_chemical_name_systematic        
; ?
;
_chemical_name_common            ?
_chemical_formula_moiety         'C21 H37 I2 N3 O2 P2 W1'
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_formula_iupac          ?
_chemical_formula_sum            'C21 H37 I2 N3 O2 P2 W1'
_chemical_formula_weight         863.2
_chemical_melting_point          ?
_chemical_compound_source        ?
_chemical_absolute_configuration .

#=======================================================================

# 6. CRYSTAL DATA

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P b c n'
_symmetry_space_group_name_Hall  '-P -2xab;-2yc;-2zabc'
_symmetry_Int_Tables_number      60

loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x+1/2,-y+1/2,z+1/2
3 -x,y,-z+1/2
4 x+1/2,-y+1/2,-z
5 -x,-y,-z
6 x+1/2,y+1/2,-z+1/2
7 x,-y,z+1/2
8 -x+1/2,y+1/2,z

_cell_length_a                   22.2679(6)
_cell_length_b                   15.9254(5)
_cell_length_c                   15.3571(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5446.0(3)

loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
_twin_individual_twin_matrix_11
_twin_individual_twin_matrix_12
_twin_individual_twin_matrix_13
_twin_individual_twin_matrix_21
_twin_individual_twin_matrix_22
_twin_individual_twin_matrix_23
_twin_individual_twin_matrix_31
_twin_individual_twin_matrix_32
_twin_individual_twin_matrix_33
? ? ? ? ? ? ? ? ? ? ?

_cell_formula_units_Z            8

_cell_measurement_reflns_used    9637
_cell_measurement_theta_min      2.6
_cell_measurement_theta_max      35.7
_cell_measurement_temperature    100
_cell_special_details            
; ?
;

_exptl_crystal_density_diffrn    2.1055
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             3280

_exptl_absorpt_coefficient_mu    6.65
_exptl_crystal_description       tabular
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.11
_exptl_crystal_size_rad          ?
_exptl_crystal_colour            'translucent yellow'
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_correction_T_min  0.19
_exptl_absorpt_correction_T_max  0.48
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
? ? ? ?

#=======================================================================

# 7. EXPERIMENTAL DATA

_exptl_special_details           ?

_diffrn_ambient_temperature      100
_diffrn_source                   ?
_diffrn_source_power             ?
_diffrn_source_voltage           ?
_diffrn_source_current           ?
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker KAPPA APEX II CCD'
_diffrn_detector                 ?
_diffrn_detector_area_resol_mean ?
_diffrn_measurement_method       'ω- and φ-scans'
_diffrn_measurement_specimen_support ?

_diffrn_reflns_number            61898
_diffrn_reflns_theta_min         1.57
_diffrn_reflns_theta_max         35.73
_diffrn_reflns_theta_full        35.73
_diffrn_measured_fraction_theta_max 1
_diffrn_measured_fraction_theta_full 1
_diffrn_reflns_av_R_equivalents  0.0366
_diffrn_reflns_av_unetI/netI     0.0266
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_reduction_process ?

_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
? ? ?

_diffrn_radiation_probe          X-ray

#=======================================================================

# 8. REFINEMENT DATA

_refine_special_details          
; ?
;

_reflns_number_total             12648
_reflns_number_gt                9862
_reflns_threshold_expression     I>3σ(I)

_refine_ls_structure_factor_coef F
_refine_ls_R_factor_gt           0.0261
_refine_ls_wR_factor_gt          0.0284
_refine_ls_R_factor_all          0.0402
_refine_ls_wR_factor_ref         0.0307
_refine_ls_goodness_of_fit_ref   1.37
_refine_ls_goodness_of_fit_gt    1.44
_refine_ls_restrained_S_gt       ?
_refine_ls_restrained_S_all      ?
_refine_ls_number_reflns         12648
_refine_ls_number_parameters     280
_refine_ls_number_restraints     0
_refine_ls_number_constraints    148
_refine_ls_weighting_scheme      sigma
_refine_ls_weighting_details     w=1/(σ²(F)+0.0001F²)
_refine_ls_hydrogen_treatment    constr
_refine_ls_shift/su_max          0.0485
_refine_ls_shift/su_mean         0.0016
_refine_diff_density_max         2.75
_refine_diff_density_min         -0.75
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details ?
_refine_ls_abs_structure_Flack   ?
_refine_ls_abs_structure_Rogers  ?

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C 0.0033 0.0016 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
H 0.0000 0.0000 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
I -0.4742 1.8119 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
N 0.0061 0.0033 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
O 0.0106 0.0060 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
P 0.1023 0.0942 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
W -0.8490 6.8722 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  ?
_computing_molecular_graphics    ?
_computing_publication_material  ?

loop_
_restr_distance_atom_site_label_1
_restr_distance_site_symmetry_1
_restr_distance_atom_site_label_2
_restr_distance_site_symmetry_2
_restr_distance_target
_restr_distance_target_weight_param
? ? ? ? ? ?

loop_
_restr_angle_atom_site_label_1
_restr_angle_site_symmetry_1
_restr_angle_atom_site_label_2
_restr_angle_site_symmetry_2
_restr_angle_atom_site_label_3
_restr_angle_site_symmetry_3
_restr_angle_target
_restr_angle_target_weight_param
? ? ? ? ? ? ? ?

loop_
_restr_torsion_atom_site_label_1
_restr_torsion_site_symmetry_1
_restr_torsion_atom_site_label_2
_restr_torsion_site_symmetry_2
_restr_torsion_atom_site_label_3
_restr_torsion_site_symmetry_3
_restr_torsion_atom_site_label_4
_restr_torsion_site_symmetry_4
_restr_torsion_angle_target
_restr_torsion_weight_param
? ? ? ? ? ? ? ? ? ?

loop_
_restr_equal_distance_atom_site_label_1
_restr_equal_distance_site_symmetry_1
_restr_equal_distance_atom_site_label_2
_restr_equal_distance_site_symmetry_2
_restr_equal_distance_class_class_id
_restr_equal_distance_class_target_weight_param
? ? ? ? ? ?

loop_
_restr_equal_angle_atom_site_label_1
_restr_equal_angle_site_symmetry_1
_restr_equal_angle_atom_site_label_2
_restr_equal_angle_site_symmetry_2
_restr_equal_angle_atom_site_label_3
_restr_equal_angle_site_symmetry_3
_restr_equal_angle_class_class_id
_restr_equal_angle_class_target_weight_param
? ? ? ? ? ? ? ?

loop_
_restr_equal_torsion_atom_site_label_1
_restr_equal_torsion_site_symmetry_1
_restr_equal_torsion_atom_site_label_2
_restr_equal_torsion_site_symmetry_2
_restr_equal_torsion_atom_site_label_3
_restr_equal_torsion_site_symmetry_3
_restr_equal_torsion_atom_site_label_4
_restr_equal_torsion_site_symmetry_4
_restr_equal_torsion_class_class_id
_restr_equal_torsion_class_target_weight_param
? ? ? ? ? ? ? ? ? ?


#=======================================================================

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_adp_type
_atom_site_U_iso_or_equiv
_atom_site_site_symmetry_multiplicity
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
W1 W 0.625179(4) 0.734204(6) 0.522080(5) Uani 0.01118(2) 8 1 d . . .
I1 I 0.618305(8) 0.901155(10) 0.600923(10) Uani 0.01843(4) 8 1 d . . .
I2 I 0.751739(7) 0.767193(10) 0.550525(9) Uani 0.01633(4) 8 1 d . . .
N1 N 0.63348(10) 0.79013(13) 0.38770(12) Uani 0.0134(5) 8 1 d . . .
P1 P 0.52472(3) 0.78060(4) 0.47561(4) Uani 0.01339(14) 8 1 d . . .
P2 P 0.67332(3) 0.63095(4) 0.42559(4) Uani 0.01410(15) 8 1 d . . .
N2 N 0.54445(10) 0.86342(13) 0.40877(12) Uani 0.0148(5) 8 1 d . . .
N3 N 0.71093(10) 0.69751(13) 0.35567(12) Uani 0.0153(5) 8 1 d . . .
O1 O 0.55483(10) 0.57622(13) 0.58114(12) Uani 0.0219(5) 8 1 d . . .
O2 O 0.63791(9) 0.69152(13) 0.72027(11) Uani 0.0222(5) 8 1 d . . .
C1 C 0.59799(11) 0.85635(15) 0.36511(14) Uani 0.0142(6) 8 1 d . . .
C2 C 0.61523(12) 0.91265(16) 0.29966(15) Uani 0.0172(6) 8 1 d . . .
C3 C 0.66779(12) 0.89628(16) 0.25464(15) Uani 0.0170(6) 8 1 d . . .
C4 C 0.70205(12) 0.82575(16) 0.27193(14) Uani 0.0170(6) 8 1 d . . .
C5 C 0.68265(11) 0.77178(15) 0.33782(13) Uani 0.0135(5) 8 1 d . . .
C6 C 0.48235(12) 0.71127(16) 0.39968(16) Uani 0.0186(6) 8 1 d . . .
C7 C 0.44151(14) 0.75590(19) 0.33522(17) Uani 0.0237(7) 8 1 d . . .
C8 C 0.44829(16) 0.64057(20) 0.44546(19) Uani 0.0288(8) 8 1 d . . .
C9 C 0.47120(11) 0.82318(16) 0.55649(15) Uani 0.0172(6) 8 1 d . . .
C10 C 0.40648(13) 0.8419(2) 0.52828(18) Uani 0.0252(8) 8 1 d . . .
C11 C 0.47041(14) 0.7669(2) 0.63756(17) Uani 0.0257(8) 8 1 d . . .
C12 C 0.62391(13) 0.57446(17) 0.34723(15) Uani 0.0207(7) 8 1 d . . .
C13 C 0.65320(15) 0.55119(19) 0.25953(15) Uani 0.0246(8) 8 1 d . . .
C14 C 0.59043(16) 0.4993(2) 0.38487(19) Uani 0.0308(9) 8 1 d . . .
C15 C 0.72983(13) 0.55795(17) 0.47094(15) Uani 0.0199(7) 8 1 d . . .
C16 C 0.74997(15) 0.48467(18) 0.41278(17) Uani 0.0265(8) 8 1 d . . .
C17 C 0.70794(14) 0.52310(18) 0.55860(16) Uani 0.0242(8) 8 1 d . . .
C18 C 0.51004(13) 0.94048(17) 0.39700(16) Uani 0.0221(7) 8 1 d . . .
C19 C 0.76992(13) 0.68191(18) 0.31673(16) Uani 0.0214(7) 8 1 d . . .
C20 C 0.57979(12) 0.63460(16) 0.55300(14) Uani 0.0171(6) 8 1 d . . .
C21 C 0.63393(11) 0.70955(16) 0.64793(15) Uani 0.0163(6) 8 1 d . . .
H1c2 H 0.591315 0.961149 0.286422 Uiso 0.0207 8 1 d . . .
H1c3 H 0.680783 0.934776 0.210379 Uiso 0.0204 8 1 d . . .
H1c4 H 0.738033 0.814272 0.239622 Uiso 0.0204 8 1 d . . .
H1c6 H 0.514043 0.68686 0.365683 Uiso 0.0223 8 1 d . . .
H1c7 H 0.462851 0.801717 0.308897 Uiso 0.0285 8 1 d . . .
H2c7 H 0.429076 0.717109 0.290897 Uiso 0.0285 8 1 d . . .
H3c7 H 0.406824 0.777048 0.365166 Uiso 0.0285 8 1 d . . .
H1c8 H 0.475611 0.608931 0.480974 Uiso 0.0345 8 1 d . . .
H2c8 H 0.417321 0.66413 0.481442 Uiso 0.0345 8 1 d . . .
H3c8 H 0.43054 0.604267 0.402705 Uiso 0.0345 8 1 d . . .
H1c9 H 0.487158 0.878211 0.567223 Uiso 0.0206 8 1 d . . .
H1c10 H 0.406855 0.880628 0.480363 Uiso 0.0303 8 1 d . . .
H2c10 H 0.387252 0.790713 0.510668 Uiso 0.0303 8 1 d . . .
H3c10 H 0.384848 0.866148 0.576159 Uiso 0.0303 8 1 d . . .
H1c11 H 0.510883 0.755141 0.655286 Uiso 0.0308 8 1 d . . .
H2c11 H 0.449645 0.795117 0.683874 Uiso 0.0308 8 1 d . . .
H3c11 H 0.450196 0.715225 0.624242 Uiso 0.0308 8 1 d . . .
H1c12 H 0.594536 0.616951 0.334895 Uiso 0.0248 8 1 d . . .
H1c13 H 0.672607 0.599742 0.235448 Uiso 0.0295 8 1 d . . .
H2c13 H 0.682342 0.507631 0.268573 Uiso 0.0295 8 1 d . . .
H3c13 H 0.622876 0.531686 0.219957 Uiso 0.0295 8 1 d . . .
H1c14 H 0.568142 0.516653 0.435279 Uiso 0.037 8 1 d . . .
H2c14 H 0.563319 0.477368 0.341941 Uiso 0.037 8 1 d . . .
H3c14 H 0.618737 0.456654 0.401117 Uiso 0.037 8 1 d . . .
H1c15 H 0.765036 0.592272 0.476824 Uiso 0.0239 8 1 d . . .
H1c16 H 0.763814 0.506147 0.357923 Uiso 0.0318 8 1 d . . .
H2c16 H 0.781948 0.454665 0.440863 Uiso 0.0318 8 1 d . . .
H3c16 H 0.716721 0.447424 0.403194 Uiso 0.0318 8 1 d . . .
H1c17 H 0.700269 0.568756 0.597863 Uiso 0.0291 8 1 d . . .
H2c17 H 0.671655 0.491642 0.549862 Uiso 0.0291 8 1 d . . .
H3c17 H 0.738196 0.487095 0.582862 Uiso 0.0291 8 1 d . . .
H1c18 H 0.477859 0.942161 0.438555 Uiso 0.0266 8 1 d . . .
H2c18 H 0.535825 0.988078 0.405559 Uiso 0.0266 8 1 d . . .
H3c18 H 0.493783 0.941931 0.33912 Uiso 0.0266 8 1 d . . .
H1c19 H 0.786324 0.630858 0.339953 Uiso 0.0257 8 1 d . . .
H2c19 H 0.765784 0.676809 0.254731 Uiso 0.0257 8 1 d . . .
H3c19 H 0.796313 0.727825 0.329979 Uiso 0.0257 8 1 d . . .


loop_
_jana_atom_site_ADP_C_label
_jana_atom_site_ADP_C_type_symbol
_jana_atom_site_ADP_C_111
_jana_atom_site_ADP_C_112
_jana_atom_site_ADP_C_113
_jana_atom_site_ADP_C_122
_jana_atom_site_ADP_C_123
_jana_atom_site_ADP_C_133
_jana_atom_site_ADP_C_222
_jana_atom_site_ADP_C_223
_jana_atom_site_ADP_C_233
_jana_atom_site_ADP_C_333
? ? ? ? ? ? ? ? ? ? ? ?

loop_
_jana_atom_site_ADP_D_label
_jana_atom_site_ADP_D_type_symbol
_jana_atom_site_ADP_D_1111
_jana_atom_site_ADP_D_1112
_jana_atom_site_ADP_D_1113
_jana_atom_site_ADP_D_1122
_jana_atom_site_ADP_D_1123
_jana_atom_site_ADP_D_1133
_jana_atom_site_ADP_D_1222
_jana_atom_site_ADP_D_1223
_jana_atom_site_ADP_D_1233
_jana_atom_site_ADP_D_1333
_jana_atom_site_ADP_D_2222
_jana_atom_site_ADP_D_2223
_jana_atom_site_ADP_D_2233
_jana_atom_site_ADP_D_2333
_jana_atom_site_ADP_D_3333
? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?

loop_
_jana_atom_site_ADP_E_label
_jana_atom_site_ADP_E_type_symbol
_jana_atom_site_ADP_E_11111
_jana_atom_site_ADP_E_11112
_jana_atom_site_ADP_E_11113
_jana_atom_site_ADP_E_11122
_jana_atom_site_ADP_E_11123
_jana_atom_site_ADP_E_11133
_jana_atom_site_ADP_E_11222
_jana_atom_site_ADP_E_11223
_jana_atom_site_ADP_E_11233
_jana_atom_site_ADP_E_11333
_jana_atom_site_ADP_E_12222
_jana_atom_site_ADP_E_12223
_jana_atom_site_ADP_E_12233
_jana_atom_site_ADP_E_12333
_jana_atom_site_ADP_E_13333
_jana_atom_site_ADP_E_22222
_jana_atom_site_ADP_E_22223
_jana_atom_site_ADP_E_22233
_jana_atom_site_ADP_E_22333
_jana_atom_site_ADP_E_23333
_jana_atom_site_ADP_E_33333
? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?

loop_
_jana_atom_site_ADP_F_label
_jana_atom_site_ADP_F_type_symbol
_jana_atom_site_ADP_F_111111
_jana_atom_site_ADP_F_111112
_jana_atom_site_ADP_F_111113
_jana_atom_site_ADP_F_111122
_jana_atom_site_ADP_F_111123
_jana_atom_site_ADP_F_111133
_jana_atom_site_ADP_F_111222
_jana_atom_site_ADP_F_111223
_jana_atom_site_ADP_F_111233
_jana_atom_site_ADP_F_111333
_jana_atom_site_ADP_F_112222
_jana_atom_site_ADP_F_112223
_jana_atom_site_ADP_F_112233
_jana_atom_site_ADP_F_112333
_jana_atom_site_ADP_F_113333
_jana_atom_site_ADP_F_122222
_jana_atom_site_ADP_F_122223
_jana_atom_site_ADP_F_122233
_jana_atom_site_ADP_F_122333
_jana_atom_site_ADP_F_123333
_jana_atom_site_ADP_F_133333
_jana_atom_site_ADP_F_222222
_jana_atom_site_ADP_F_222223
_jana_atom_site_ADP_F_222233
_jana_atom_site_ADP_F_222333
_jana_atom_site_ADP_F_223333
_jana_atom_site_ADP_F_233333
_jana_atom_site_ADP_F_333333
? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?


#=======================================================================

# 10. MOLECULAR GEOMETRY


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
W1 I1 . . 2.9255(2) ?
W1 I2 . . 2.8999(2) ?
W1 N1 . . 2.2553(18) ?
W1 P1 . . 2.4616(7) ?
W1 P2 . . 2.4594(6) ?
W1 C20 . . 1.940(3) ?
W1 C21 . . 1.982(2) ?
I1 N1 . . 3.7367(19) ?
I1 N2 . . 3.4312(19) ?
I2 N1 . . 3.650(2) ?
I2 N3 . . 3.3184(19) ?
N1 C1 . . 1.363(3) ?
N1 C5 . . 1.368(3) ?
P1 N2 . . 1.728(2) ?
P1 C6 . . 1.862(3) ?
P1 C9 . . 1.850(2) ?
P2 N3 . . 1.726(2) ?
P2 C12 . . 1.862(3) ?
P2 C15 . . 1.849(3) ?
N2 C1 . . 1.372(3) ?
N2 C18 . . 1.458(3) ?
N3 C5 . . 1.368(3) ?
N3 C19 . . 1.464(3) ?
O1 C20 . . 1.166(3) ?
O2 C21 . . 1.151(3) ?
C1 C2 . . 1.401(3) ?
C2 C3 . . 1.384(4) ?
C2 H1c2 . . 0.96 ?
C3 C4 . . 1.383(4) ?
C3 H1c3 . . 0.96 ?
C4 C5 . . 1.396(3) ?
C4 H1c4 . . 0.96 ?
C6 C7 . . 1.521(4) ?
C6 C8 . . 1.529(4) ?
C6 H1c6 . . 0.96 ?
C7 H1c7 . . 0.96 ?
C7 H2c7 . . 0.96 ?
C7 H3c7 . . 0.96 ?
C8 H1c8 . . 0.96 ?
C8 H2c8 . . 0.96 ?
C8 H3c8 . . 0.96 ?
C9 C10 . . 1.534(4) ?
C9 C11 . . 1.534(4) ?
C9 H1c9 . . 0.96 ?
C10 H1c10 . . 0.96 ?
C10 H2c10 . . 0.96 ?
C10 H3c10 . . 0.96 ?
C11 H1c11 . . 0.96 ?
C11 H2c11 . . 0.96 ?
C11 H3c11 . . 0.96 ?
C12 C13 . . 1.542(4) ?
C12 C14 . . 1.524(4) ?
C12 H1c12 . . 0.96 ?
C13 H1c13 . . 0.96 ?
C13 H2c13 . . 0.96 ?
C13 H3c13 . . 0.96 ?
C14 H1c14 . . 0.96 ?
C14 H2c14 . . 0.96 ?
C14 H3c14 . . 0.96 ?
C15 C16 . . 1.536(4) ?
C15 C17 . . 1.535(3) ?
C15 H1c15 . . 0.96 ?
C16 H1c16 . . 0.96 ?
C16 H2c16 . . 0.96 ?
C16 H3c16 . . 0.96 ?
C17 H1c17 . . 0.96 ?
C17 H2c17 . . 0.96 ?
C17 H3c17 . . 0.96 ?
C18 H1c18 . . 0.96 ?
C18 H2c18 . . 0.96 ?
C18 H3c18 . . 0.96 ?
C19 H1c19 . . 0.96 ?
C19 H2c19 . . 0.96 ?
C19 H3c19 . . 0.96 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
I1 W1 I2 . . . 79.855(5) ?
I1 W1 N1 . . . 91.38(5) ?
I1 W1 P1 . . . 78.443(15) ?
I1 W1 P2 . . . 151.618(16) ?
I1 W1 C20 . . . 127.92(7) ?
I1 W1 C21 . . . 77.38(8) ?
I2 W1 N1 . . . 89.24(5) ?
I2 W1 P1 . . . 150.748(15) ?
I2 W1 P2 . . . 77.778(16) ?
I2 W1 C20 . . . 128.14(8) ?
I2 W1 C21 . . . 78.08(7) ?
N1 W1 P1 . . . 71.98(6) ?
N1 W1 P2 . . . 71.15(5) ?
N1 W1 C20 . . . 126.13(8) ?
N1 W1 C21 . . . 164.28(9) ?
P1 W1 P2 . . . 114.97(2) ?
P1 W1 C20 . . . 80.96(8) ?
P1 W1 C21 . . . 115.56(7) ?
P2 W1 C20 . . . 80.09(7) ?
P2 W1 C21 . . . 114.35(8) ?
C20 W1 C21 . . . 69.54(10) ?
W1 I1 N1 . . . 37.11(3) ?
W1 I1 N2 . . . 60.66(3) ?
N1 I1 N2 . . . 37.52(5) ?
W1 I2 N1 . . . 38.16(3) ?
W1 I2 N3 . . . 62.45(4) ?
N1 I2 N3 . . . 38.56(5) ?
W1 N1 I1 . . . 51.51(4) ?
W1 N1 I2 . . . 52.60(4) ?
W1 N1 C1 . . . 119.41(15) ?
W1 N1 C5 . . . 119.58(15) ?
I1 N1 I2 . . . 60.80(3) ?
I1 N1 C1 . . . 78.73(12) ?
I1 N1 C5 . . . 131.62(14) ?
I2 N1 C1 . . . 132.09(14) ?
I2 N1 C5 . . . 77.57(12) ?
C1 N1 C5 . . . 119.14(19) ?
W1 P1 N2 . . . 99.80(8) ?
W1 P1 C6 . . . 117.64(9) ?
W1 P1 C9 . . . 120.05(8) ?
N2 P1 C6 . . . 102.09(10) ?
N2 P1 C9 . . . 106.43(11) ?
C6 P1 C9 . . . 108.14(12) ?
W1 P2 N3 . . . 100.13(7) ?
W1 P2 C12 . . . 117.05(9) ?
W1 P2 C15 . . . 119.34(8) ?
N3 P2 C12 . . . 100.45(10) ?
N3 P2 C15 . . . 106.87(11) ?
C12 P2 C15 . . . 109.98(12) ?
I1 N2 P1 . . . 75.21(7) ?
I1 N2 C1 . . . 91.05(13) ?
I1 N2 C18 . . . 102.19(14) ?
P1 N2 C1 . . . 116.64(17) ?
P1 N2 C18 . . . 125.63(17) ?
C1 N2 C18 . . . 117.7(2) ?
I2 N3 P2 . . . 77.13(6) ?
I2 N3 C5 . . . 91.01(13) ?
I2 N3 C19 . . . 100.33(14) ?
P2 N3 C5 . . . 115.61(17) ?
P2 N3 C19 . . . 125.82(17) ?
C5 N3 C19 . . . 118.6(2) ?
N1 C1 N2 . . . 116.3(2) ?
N1 C1 C2 . . . 121.3(2) ?
N2 C1 C2 . . . 122.4(2) ?
C1 C2 C3 . . . 118.0(2) ?
C1 C2 H1c2 . . . 120.99 ?
C3 C2 H1c2 . . . 120.99 ?
C2 C3 C4 . . . 121.6(2) ?
C2 C3 H1c3 . . . 119.22 ?
C4 C3 H1c3 . . . 119.22 ?
C3 C4 C5 . . . 117.9(2) ?
C3 C4 H1c4 . . . 121.04 ?
C5 C4 H1c4 . . . 121.04 ?
N1 C5 N3 . . . 116.2(2) ?
N1 C5 C4 . . . 121.5(2) ?
N3 C5 C4 . . . 122.3(2) ?
P1 C6 C7 . . . 115.69(19) ?
P1 C6 C8 . . . 113.58(18) ?
P1 C6 H1c6 . . . 102.02 ?
C7 C6 C8 . . . 110.3(2) ?
C7 C6 H1c6 . . . 105.95 ?
C8 C6 H1c6 . . . 108.46 ?
C6 C7 H1c7 . . . 109.47 ?
C6 C7 H2c7 . . . 109.47 ?
C6 C7 H3c7 . . . 109.47 ?
H1c7 C7 H2c7 . . . 109.47 ?
H1c7 C7 H3c7 . . . 109.47 ?
H2c7 C7 H3c7 . . . 109.47 ?
C6 C8 H1c8 . . . 109.47 ?
C6 C8 H2c8 . . . 109.47 ?
C6 C8 H3c8 . . . 109.47 ?
H1c8 C8 H2c8 . . . 109.47 ?
H1c8 C8 H3c8 . . . 109.47 ?
H2c8 C8 H3c8 . . . 109.47 ?
P1 C9 C10 . . . 119.13(17) ?
P1 C9 C11 . . . 109.76(19) ?
P1 C9 H1c9 . . . 102.2 ?
C10 C9 C11 . . . 109.4(2) ?
C10 C9 H1c9 . . . 102.63 ?
C11 C9 H1c9 . . . 113.47 ?
C9 C10 H1c10 . . . 109.47 ?
C9 C10 H2c10 . . . 109.47 ?
C9 C10 H3c10 . . . 109.47 ?
H1c10 C10 H2c10 . . . 109.47 ?
H1c10 C10 H3c10 . . . 109.47 ?
H2c10 C10 H3c10 . . . 109.47 ?
C9 C11 H1c11 . . . 109.47 ?
C9 C11 H2c11 . . . 109.47 ?
C9 C11 H3c11 . . . 109.47 ?
H1c11 C11 H2c11 . . . 109.47 ?
H1c11 C11 H3c11 . . . 109.47 ?
H2c11 C11 H3c11 . . . 109.47 ?
P2 C12 C13 . . . 115.5(2) ?
P2 C12 C14 . . . 115.04(18) ?
P2 C12 H1c12 . . . 100.93 ?
C13 C12 C14 . . . 110.5(2) ?
C13 C12 H1c12 . . . 106.57 ?
C14 C12 H1c12 . . . 107.16 ?
C12 C13 H1c13 . . . 109.47 ?
C12 C13 H2c13 . . . 109.47 ?
C12 C13 H3c13 . . . 109.47 ?
H1c13 C13 H2c13 . . . 109.47 ?
H1c13 C13 H3c13 . . . 109.47 ?
H2c13 C13 H3c13 . . . 109.47 ?
C12 C14 H1c14 . . . 109.47 ?
C12 C14 H2c14 . . . 109.47 ?
C12 C14 H3c14 . . . 109.47 ?
H1c14 C14 H2c14 . . . 109.47 ?
H1c14 C14 H3c14 . . . 109.47 ?
H2c14 C14 H3c14 . . . 109.47 ?
P2 C15 C16 . . . 117.20(18) ?
P2 C15 C17 . . . 109.96(19) ?
P2 C15 H1c15 . . . 103.48 ?
C16 C15 C17 . . . 109.1(2) ?
C16 C15 H1c15 . . . 104.41 ?
C17 C15 H1c15 . . . 112.5 ?
C15 C16 H1c16 . . . 109.47 ?
C15 C16 H2c16 . . . 109.47 ?
C15 C16 H3c16 . . . 109.47 ?
H1c16 C16 H2c16 . . . 109.47 ?
H1c16 C16 H3c16 . . . 109.47 ?
H2c16 C16 H3c16 . . . 109.47 ?
C15 C17 H1c17 . . . 109.47 ?
C15 C17 H2c17 . . . 109.47 ?
C15 C17 H3c17 . . . 109.47 ?
H1c17 C17 H2c17 . . . 109.47 ?
H1c17 C17 H3c17 . . . 109.47 ?
H2c17 C17 H3c17 . . . 109.47 ?
N2 C18 H1c18 . . . 109.47 ?
N2 C18 H2c18 . . . 109.47 ?
N2 C18 H3c18 . . . 109.47 ?
H1c18 C18 H2c18 . . . 109.47 ?
H1c18 C18 H3c18 . . . 109.47 ?
H2c18 C18 H3c18 . . . 109.47 ?
N3 C19 H1c19 . . . 109.47 ?
N3 C19 H2c19 . . . 109.47 ?
N3 C19 H3c19 . . . 109.47 ?
H1c19 C19 H2c19 . . . 109.47 ?
H1c19 C19 H3c19 . . . 109.47 ?
H2c19 C19 H3c19 . . . 109.47 ?
W1 C20 O1 . . . 172.3(2) ?
W1 C21 O2 . . . 176.8(2) ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
? ? ? ? ? ? ? ? ? ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
C8 H1c8 O1 . . . 0.96 2.40 3.320(4) 160.87 ?
C14 H1c14 O1 . . . 0.96 2.45 3.348(3) 155.61 ?

_chemical_properties_physical    Air-sensitive
####################################################################### 
# 
# 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_10
_database_code_depnum_ccdc_archive 'CCDC 1478557'
_audit_update_record             
;
2016-05-06 deposited with the CCDC.
2016-07-20 downloaded from the CCDC.
;
#=======================================================================

_audit_creation_method           'Jana2006 Version : 07/04/2015'

# 5. CHEMICAL DATA

_chemical_name_systematic        
; ?
;
_chemical_name_common            ?
_chemical_formula_moiety         'C22 H37 I N3 O3 P2 W, I'
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_formula_iupac          ?
_chemical_formula_sum            'C22 H37 I2 N3 O3 P2 W1'
_chemical_formula_weight         891.2
_chemical_melting_point          ?
_chemical_compound_source        ?
_chemical_absolute_configuration .

#=======================================================================

# 6. CRYSTAL DATA

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2

loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z

_cell_length_a                   7.866(2)
_cell_length_b                   12.848(3)
_cell_length_c                   15.310(4)
_cell_angle_alpha                109.881(9)
_cell_angle_beta                 94.898(8)
_cell_angle_gamma                91.347(8)
_cell_volume                     1447.5(6)

loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
_twin_individual_twin_matrix_11
_twin_individual_twin_matrix_12
_twin_individual_twin_matrix_13
_twin_individual_twin_matrix_21
_twin_individual_twin_matrix_22
_twin_individual_twin_matrix_23
_twin_individual_twin_matrix_31
_twin_individual_twin_matrix_32
_twin_individual_twin_matrix_33
? ? ? ? ? ? ? ? ? ? ?

_cell_formula_units_Z            2

_cell_measurement_reflns_used    9933
_cell_measurement_theta_min      2.6
_cell_measurement_theta_max      32.5
_cell_measurement_temperature    100
_cell_special_details            
; ?
;

_exptl_crystal_density_diffrn    2.0447
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             848

_exptl_absorpt_coefficient_mu    6.261
_exptl_crystal_description       plate
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.02
_exptl_crystal_size_rad          ?
_exptl_crystal_colour            'translucent yellow'
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_correction_T_min  0.55
_exptl_absorpt_correction_T_max  0.88
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
? ? ? ?

#=======================================================================

# 7. EXPERIMENTAL DATA

_exptl_special_details           ?

_diffrn_ambient_temperature      100
_diffrn_source                   ?
_diffrn_source_power             ?
_diffrn_source_voltage           ?
_diffrn_source_current           ?
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker KAPPA APEX II CCD'
_diffrn_detector                 ?
_diffrn_detector_area_resol_mean ?
_diffrn_measurement_method       'ω- and φ-scans'
_diffrn_measurement_specimen_support ?

_diffrn_reflns_number            30877
_diffrn_reflns_theta_min         1.42
_diffrn_reflns_theta_max         32.74
_diffrn_reflns_theta_full        30.93
_diffrn_measured_fraction_theta_max 0.96
_diffrn_measured_fraction_theta_full 0.98
_diffrn_reflns_av_R_equivalents  0.0408
_diffrn_reflns_av_unetI/netI     0.0494
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_reduction_process ?

_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
? ? ?

_diffrn_radiation_probe          X-ray

#=======================================================================

# 8. REFINEMENT DATA

_refine_special_details          
; ?
;

_reflns_number_total             10285
_reflns_number_gt                7446
_reflns_threshold_expression     I>3σ(I)

_refine_ls_structure_factor_coef F
_refine_ls_R_factor_gt           0.0298
_refine_ls_wR_factor_gt          0.0300
_refine_ls_R_factor_all          0.0517
_refine_ls_wR_factor_ref         0.0318
_refine_ls_goodness_of_fit_ref   1.10
_refine_ls_goodness_of_fit_gt    1.22
_refine_ls_restrained_S_gt       ?
_refine_ls_restrained_S_all      ?
_refine_ls_number_reflns         10285
_refine_ls_number_parameters     312
_refine_ls_number_restraints     0
_refine_ls_number_constraints    176
_refine_ls_weighting_scheme      sigma
_refine_ls_weighting_details     w=1/(σ²(F)+0.0001F²)
_refine_ls_hydrogen_treatment    constr
_refine_ls_shift/su_max          0.0471
_refine_ls_shift/su_mean         0.0007
_refine_diff_density_max         1.76
_refine_diff_density_min         -1.46
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details ?
_refine_ls_abs_structure_Flack   ?
_refine_ls_abs_structure_Rogers  ?

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C 0.0033 0.0016 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
H 0.0000 0.0000 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
I -0.4742 1.8119 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
N 0.0061 0.0033 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
O 0.0106 0.0060 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
P 0.1023 0.0942 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
W -0.8490 6.8722 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  ?
_computing_molecular_graphics    ?
_computing_publication_material  ?

loop_
_restr_distance_atom_site_label_1
_restr_distance_site_symmetry_1
_restr_distance_atom_site_label_2
_restr_distance_site_symmetry_2
_restr_distance_target
_restr_distance_target_weight_param
? ? ? ? ? ?

loop_
_restr_angle_atom_site_label_1
_restr_angle_site_symmetry_1
_restr_angle_atom_site_label_2
_restr_angle_site_symmetry_2
_restr_angle_atom_site_label_3
_restr_angle_site_symmetry_3
_restr_angle_target
_restr_angle_target_weight_param
? ? ? ? ? ? ? ?

loop_
_restr_torsion_atom_site_label_1
_restr_torsion_site_symmetry_1
_restr_torsion_atom_site_label_2
_restr_torsion_site_symmetry_2
_restr_torsion_atom_site_label_3
_restr_torsion_site_symmetry_3
_restr_torsion_atom_site_label_4
_restr_torsion_site_symmetry_4
_restr_torsion_angle_target
_restr_torsion_weight_param
? ? ? ? ? ? ? ? ? ?

loop_
_restr_equal_distance_atom_site_label_1
_restr_equal_distance_site_symmetry_1
_restr_equal_distance_atom_site_label_2
_restr_equal_distance_site_symmetry_2
_restr_equal_distance_class_class_id
_restr_equal_distance_class_target_weight_param
? ? ? ? ? ?

loop_
_restr_equal_angle_atom_site_label_1
_restr_equal_angle_site_symmetry_1
_restr_equal_angle_atom_site_label_2
_restr_equal_angle_site_symmetry_2
_restr_equal_angle_atom_site_label_3
_restr_equal_angle_site_symmetry_3
_restr_equal_angle_class_class_id
_restr_equal_angle_class_target_weight_param
? ? ? ? ? ? ? ?

loop_
_restr_equal_torsion_atom_site_label_1
_restr_equal_torsion_site_symmetry_1
_restr_equal_torsion_atom_site_label_2
_restr_equal_torsion_site_symmetry_2
_restr_equal_torsion_atom_site_label_3
_restr_equal_torsion_site_symmetry_3
_restr_equal_torsion_atom_site_label_4
_restr_equal_torsion_site_symmetry_4
_restr_equal_torsion_class_class_id
_restr_equal_torsion_class_target_weight_param
? ? ? ? ? ? ? ? ? ?


#=======================================================================

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_adp_type
_atom_site_U_iso_or_equiv
_atom_site_site_symmetry_multiplicity
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
W1 W 0.38141(2) 0.222582(11) 0.700862(10) Uani 0.01594(5) 2 0.9663(8) d . . .
I1 I 0.71929(4) 0.28050(2) 0.798199(18) Uani 0.01988(8) 2 0.9663(8) d . . .
I2 I 0.01021(4) 0.76414(2) 0.824176(19) Uani 0.03983(10) 2 1 d . . .
P1 P 0.30984(11) 0.07268(7) 0.76411(6) Uani 0.0206(3) 2 1 d . . .
P2 P 0.40368(10) 0.42274(7) 0.71813(6) Uani 0.0187(3) 2 1 d . . .
O1 O 0.0033(3) 0.1687(2) 0.60948(17) Uani 0.0288(9) 2 1 d . . .
O2 O 0.3490(3) 0.2045(2) 0.49075(16) Uani 0.0289(9) 2 1 d . . .
O3 O 0.6194(3) 0.0390(2) 0.59375(16) Uani 0.0259(8) 2 1 d . . .
N1 N 0.2917(3) 0.3135(2) 0.84054(17) Uani 0.0184(9) 2 1 d . . .
N2 N 0.1806(4) 0.1433(2) 0.84532(19) Uani 0.0245(10) 2 1 d . . .
N3 N 0.4098(3) 0.4818(2) 0.83649(17) Uani 0.0189(9) 2 1 d . . .
C1 C 0.2024(4) 0.2579(3) 0.8855(2) Uani 0.0207(10) 2 1 d . . .
C2 C 0.1373(4) 0.3125(3) 0.9703(2) Uani 0.0232(11) 2 1 d . . .
C3 C 0.1668(4) 0.4252(3) 1.0103(2) Uani 0.0244(11) 2 1 d . . .
C4 C 0.2580(4) 0.4829(3) 0.9676(2) Uani 0.0217(11) 2 1 d . . .
C5 C 0.3202(4) 0.4264(3) 0.8823(2) Uani 0.0186(10) 2 1 d . . .
C6 C 0.1834(4) -0.0544(3) 0.6908(2) Uani 0.0245(11) 2 1 d . . .
C7 C -0.0038(5) -0.0404(3) 0.6649(3) Uani 0.0374(15) 2 1 d . . .
C8 C 0.2722(6) -0.1158(3) 0.6038(3) Uani 0.0453(16) 2 1 d . . .
C9 C 0.4818(7) 0.0236(3) 0.8292(3) Uani 0.0552(18) 2 1 d . . .
C10 C 0.5303(5) 0.1079(3) 0.9263(3) Uani 0.0382(15) 2 1 d . . .
C11 C 0.4851(8) -0.0922(5) 0.8246(5) Uani 0.038(3) 2 0.614(9) d . . .
C12 C 0.2152(4) 0.4824(3) 0.6782(2) Uani 0.0235(11) 2 1 d . . .
C13 C 0.0578(4) 0.4641(3) 0.7234(2) Uani 0.0275(12) 2 1 d . . .
C14 C 0.1770(5) 0.4412(3) 0.5714(2) Uani 0.0334(14) 2 1 d . . .
C15 C 0.5911(4) 0.4819(3) 0.6829(2) Uani 0.0232(11) 2 1 d . . .
C16 C 0.5667(5) 0.5934(3) 0.6678(3) Uani 0.0329(14) 2 1 d . . .
C17 C 0.6562(4) 0.3986(3) 0.5952(2) Uani 0.0281(12) 2 1 d . . .
C18 C 0.0826(5) 0.0844(3) 0.8947(3) Uani 0.0338(14) 2 1 d . . .
C19 C 0.4444(5) 0.6025(3) 0.8821(2) Uani 0.0248(11) 2 1 d . . .
C20 C 0.1388(4) 0.1861(3) 0.6471(2) Uani 0.0218(11) 2 1 d . . .
C21 C 0.3660(4) 0.2113(3) 0.5680(2) Uani 0.0217(11) 2 1 d . . .
C22 C 0.5332(4) 0.1031(3) 0.6325(2) Uani 0.0238(11) 2 1 d . . .
C11' C 0.5954(13) -0.0415(8) 0.7867(7) Uiso 0.036(3) 2 0.386(9) d . . .
H1c2 H 0.073252 0.271891 1.000063 Uiso 0.0278 2 1 d . . .
H1c3 H 0.123204 0.463892 1.068632 Uiso 0.0292 2 1 d . . .
H1c4 H 0.279072 0.561706 0.996066 Uiso 0.0261 2 1 d . . .
H1c6 H 0.179341 -0.098618 0.730111 Uiso 0.0294 2 1 d . . .
H1c7 H -0.046074 0.017796 0.714972 Uiso 0.0449 2 1 d . . .
H2c7 H -0.014448 -0.021645 0.609203 Uiso 0.0449 2 1 d . . .
H3c7 H -0.068927 -0.10843 0.654369 Uiso 0.0449 2 1 d . . .
H1c8 H 0.385538 -0.131477 0.622518 Uiso 0.0543 2 1 d . . .
H2c8 H 0.208215 -0.184019 0.568957 Uiso 0.0543 2 1 d . . .
H3c8 H 0.278333 -0.070332 0.56564 Uiso 0.0543 2 1 d . . .
H1c10 H 0.440008 0.108897 0.964918 Uiso 0.0459 2 1 d . . .
H2c10 H 0.633617 0.087876 0.953181 Uiso 0.0459 2 1 d . . .
H3c10 H 0.547767 0.18011 0.921915 Uiso 0.0459 2 1 d . . .
H1c12 H 0.24363 0.5606 0.697999 Uiso 0.0282 2 1 d . . .
H1c13 H 0.079482 0.497218 0.789993 Uiso 0.033 2 1 d . . .
H2c13 H -0.037239 0.497434 0.701788 Uiso 0.033 2 1 d . . .
H3c13 H 0.031808 0.38598 0.706932 Uiso 0.033 2 1 d . . .
H1c14 H 0.280873 0.444009 0.543393 Uiso 0.0401 2 1 d . . .
H2c14 H 0.129446 0.366311 0.549924 Uiso 0.0401 2 1 d . . .
H3c14 H 0.096697 0.487737 0.554135 Uiso 0.0401 2 1 d . . .
H1c15 H 0.674682 0.497111 0.735806 Uiso 0.0278 2 1 d . . .
H1c16 H 0.527829 0.645775 0.722731 Uiso 0.0394 2 1 d . . .
H2c16 H 0.67359 0.621046 0.65594 Uiso 0.0394 2 1 d . . .
H3c16 H 0.483633 0.582934 0.615456 Uiso 0.0394 2 1 d . . .
H1c17 H 0.682757 0.331633 0.606731 Uiso 0.0337 2 1 d . . .
H2c17 H 0.569333 0.382216 0.543664 Uiso 0.0337 2 1 d . . .
H3c17 H 0.757073 0.430205 0.580517 Uiso 0.0337 2 1 d . . .
H1c18 H 0.074474 0.006338 0.859769 Uiso 0.0405 2 1 d . . .
H2c18 H 0.139868 0.097146 0.955616 Uiso 0.0405 2 1 d . . .
H3c18 H -0.030092 0.111493 0.900519 Uiso 0.0405 2 1 d . . .
H1c19 H 0.537105 0.626628 0.85542 Uiso 0.0298 2 1 d . . .
H2c19 H 0.344077 0.64016 0.872918 Uiso 0.0298 2 1 d . . .
H3c19 H 0.474459 0.619313 0.947762 Uiso 0.0298 2 1 d . . .
H1c9 H 0.571616 0.019143 0.789563 Uiso 0.0663 2 0.614(9) d . . .
H1c9' H 0.42783 -0.040036 0.837029 Uiso 0.0663 2 0.386(9) d . . .
H1c11 H 0.390911 -0.109241 0.854334 Uiso 0.046 2 0.614(9) d . . .
H2c11 H 0.476065 -0.140009 0.760542 Uiso 0.046 2 0.614(9) d . . .
H3c11 H 0.590508 -0.103036 0.856069 Uiso 0.046 2 0.614(9) d . . .
H1c11' H 0.670825 -0.001313 0.761796 Uiso 0.0436 2 0.386(9) d . . .
H2c11' H 0.660009 -0.068064 0.830089 Uiso 0.0436 2 0.386(9) d . . .
H3c11' H 0.539345 -0.103211 0.736714 Uiso 0.0436 2 0.386(9) d . . .
W1' W 0.4543(7) 0.2134(3) 0.7278(3) Uiso 0.0184(13) 2 0.0337(8) d . . .
I1' I 0.7757(14) 0.2881(9) 0.8231(7) Uiso 0.036(3) 2 0.0337(8) d . . .


loop_
_jana_atom_site_ADP_C_label
_jana_atom_site_ADP_C_type_symbol
_jana_atom_site_ADP_C_111
_jana_atom_site_ADP_C_112
_jana_atom_site_ADP_C_113
_jana_atom_site_ADP_C_122
_jana_atom_site_ADP_C_123
_jana_atom_site_ADP_C_133
_jana_atom_site_ADP_C_222
_jana_atom_site_ADP_C_223
_jana_atom_site_ADP_C_233
_jana_atom_site_ADP_C_333
? ? ? ? ? ? ? ? ? ? ? ?

loop_
_jana_atom_site_ADP_D_label
_jana_atom_site_ADP_D_type_symbol
_jana_atom_site_ADP_D_1111
_jana_atom_site_ADP_D_1112
_jana_atom_site_ADP_D_1113
_jana_atom_site_ADP_D_1122
_jana_atom_site_ADP_D_1123
_jana_atom_site_ADP_D_1133
_jana_atom_site_ADP_D_1222
_jana_atom_site_ADP_D_1223
_jana_atom_site_ADP_D_1233
_jana_atom_site_ADP_D_1333
_jana_atom_site_ADP_D_2222
_jana_atom_site_ADP_D_2223
_jana_atom_site_ADP_D_2233
_jana_atom_site_ADP_D_2333
_jana_atom_site_ADP_D_3333
? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?

loop_
_jana_atom_site_ADP_E_label
_jana_atom_site_ADP_E_type_symbol
_jana_atom_site_ADP_E_11111
_jana_atom_site_ADP_E_11112
_jana_atom_site_ADP_E_11113
_jana_atom_site_ADP_E_11122
_jana_atom_site_ADP_E_11123
_jana_atom_site_ADP_E_11133
_jana_atom_site_ADP_E_11222
_jana_atom_site_ADP_E_11223
_jana_atom_site_ADP_E_11233
_jana_atom_site_ADP_E_11333
_jana_atom_site_ADP_E_12222
_jana_atom_site_ADP_E_12223
_jana_atom_site_ADP_E_12233
_jana_atom_site_ADP_E_12333
_jana_atom_site_ADP_E_13333
_jana_atom_site_ADP_E_22222
_jana_atom_site_ADP_E_22223
_jana_atom_site_ADP_E_22233
_jana_atom_site_ADP_E_22333
_jana_atom_site_ADP_E_23333
_jana_atom_site_ADP_E_33333
? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?

loop_
_jana_atom_site_ADP_F_label
_jana_atom_site_ADP_F_type_symbol
_jana_atom_site_ADP_F_111111
_jana_atom_site_ADP_F_111112
_jana_atom_site_ADP_F_111113
_jana_atom_site_ADP_F_111122
_jana_atom_site_ADP_F_111123
_jana_atom_site_ADP_F_111133
_jana_atom_site_ADP_F_111222
_jana_atom_site_ADP_F_111223
_jana_atom_site_ADP_F_111233
_jana_atom_site_ADP_F_111333
_jana_atom_site_ADP_F_112222
_jana_atom_site_ADP_F_112223
_jana_atom_site_ADP_F_112233
_jana_atom_site_ADP_F_112333
_jana_atom_site_ADP_F_113333
_jana_atom_site_ADP_F_122222
_jana_atom_site_ADP_F_122223
_jana_atom_site_ADP_F_122233
_jana_atom_site_ADP_F_122333
_jana_atom_site_ADP_F_123333
_jana_atom_site_ADP_F_133333
_jana_atom_site_ADP_F_222222
_jana_atom_site_ADP_F_222223
_jana_atom_site_ADP_F_222233
_jana_atom_site_ADP_F_222333
_jana_atom_site_ADP_F_223333
_jana_atom_site_ADP_F_233333
_jana_atom_site_ADP_F_333333
? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?


#=======================================================================

# 10. MOLECULAR GEOMETRY


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
W1 I1 . . 2.8835(14) ?
W1 P1 . . 2.5049(13) ?
W1 P2 . . 2.4945(17) ?
W1 N1 . . 2.244(3) ?
W1 C20 . . 1.991(3) ?
W1 C21 . . 1.982(4) ?
W1 C22 . . 2.021(3) ?
W1 W1' . . 0.714(5) ?
I1 N1 . . 3.488(3) ?
I1 N3 . . 3.531(3) ?
I1 W1' . . 2.269(5) ?
I1 I1' . . 0.544(11) ?
P1 N2 . . 1.701(3) ?
P1 C6 . . 1.844(3) ?
P1 C9 . . 1.859(5) ?
P1 W1' . . 2.359(5) ?
P2 N3 . . 1.706(3) ?
P2 C12 . . 1.837(4) ?
P2 C15 . . 1.845(4) ?
O1 C20 . . 1.146(4) ?
O2 C21 . . 1.152(4) ?
O3 C22 . . 1.119(4) ?
N1 C1 . . 1.368(5) ?
N1 C5 . . 1.375(4) ?
N1 W1' . . 2.283(6) ?
N1 I1' . . 3.853(12) ?
N2 C1 . . 1.389(4) ?
N2 C18 . . 1.484(6) ?
N2 I1' . 1_455 3.774(12) ?
N3 C5 . . 1.377(5) ?
N3 C19 . . 1.476(4) ?
N3 I1' . . 3.822(12) ?
C1 C2 . . 1.397(4) ?
C2 C3 . . 1.372(5) ?
C2 H1c2 . . 0.96 ?
C3 C4 . . 1.370(5) ?
C3 H1c3 . . 0.96 ?
C4 C5 . . 1.398(4) ?
C4 H1c4 . . 0.96 ?
C6 C7 . . 1.523(5) ?
C6 C8 . . 1.533(5) ?
C6 H1c6 . . 0.96 ?
C7 H1c7 . . 0.96 ?
C7 H2c7 . . 0.96 ?
C7 H3c7 . . 0.96 ?
C8 H1c8 . . 0.96 ?
C8 H2c8 . . 0.96 ?
C8 H3c8 . . 0.96 ?
C9 C10 . . 1.523(5) ?
C9 C11 . . 1.466(8) ?
C9 C11' . . 1.298(11) ?
C9 H1c9 . . 0.96 ?
C9 H1c9' . . 0.96 ?
C10 H1c10 . . 0.96 ?
C10 H2c10 . . 0.96 ?
C10 H3c10 . . 0.96 ?
C11 C11' . . 1.353(14) ?
C11 H1c9' . . 0.7936 ?
C11 H1c11 . . 0.96 ?
C11 H2c11 . . 0.96 ?
C11 H3c11 . . 0.96 ?
C12 C13 . . 1.520(5) ?
C12 C14 . . 1.538(5) ?
C12 H1c12 . . 0.96 ?
C13 H1c13 . . 0.96 ?
C13 H2c13 . . 0.96 ?
C13 H3c13 . . 0.96 ?
C14 H1c14 . . 0.96 ?
C14 H2c14 . . 0.96 ?
C14 H3c14 . . 0.96 ?
C15 C16 . . 1.540(6) ?
C15 C17 . . 1.542(4) ?
C15 H1c15 . . 0.96 ?
C16 H1c16 . . 0.96 ?
C16 H2c16 . . 0.96 ?
C16 H3c16 . . 0.96 ?
C17 H1c17 . . 0.96 ?
C17 H2c17 . . 0.96 ?
C17 H3c17 . . 0.96 ?
C18 H1c18 . . 0.96 ?
C18 H2c18 . . 0.96 ?
C18 H3c18 . . 0.96 ?
C19 H1c19 . . 0.96 ?
C19 H2c19 . . 0.96 ?
C19 H3c19 . . 0.96 ?
C22 W1' . . 1.820(5) ?
C11' H1c9 . . 0.7928 ?
C11' H1c11' . . 0.96 ?
C11' H2c11' . . 0.96 ?
C11' H3c11' . . 0.96 ?
H1c9 H1c11' . . 0.9215 ?
H2c11 H3c11' . . 0.8612 ?
H3c11 H2c11' . . 0.8978 ?
W1' I1' . . 2.783(12) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
I1 W1 P1 . . . 96.15(2) ?
I1 W1 P2 . . . 80.74(2) ?
I1 W1 N1 . . . 84.76(7) ?
I1 W1 C20 . . . 173.81(10) ?
I1 W1 C21 . . . 114.66(9) ?
I1 W1 C22 . . . 73.29(9) ?
I1 W1 W1' . . . 26.7(4) ?
P1 W1 P2 . . . 150.32(3) ?
P1 W1 N1 . . . 75.80(8) ?
P1 W1 C20 . . . 80.53(12) ?
P1 W1 C21 . . . 127.20(10) ?
P1 W1 C22 . . . 78.87(12) ?
P1 W1 W1' . . . 70.0(4) ?
P2 W1 N1 . . . 74.52(8) ?
P2 W1 C20 . . . 99.53(11) ?
P2 W1 C21 . . . 79.50(10) ?
P2 W1 C22 . . . 127.09(11) ?
P2 W1 W1' . . . 106.2(3) ?
N1 W1 C20 . . . 89.36(11) ?
N1 W1 C21 . . . 144.48(12) ?
N1 W1 C22 . . . 144.27(13) ?
N1 W1 W1' . . . 84.1(4) ?
C20 W1 C21 . . . 71.38(14) ?
C20 W1 C22 . . . 110.91(12) ?
C20 W1 W1' . . . 150.6(4) ?
C21 W1 C22 . . . 71.24(14) ?
C21 W1 W1' . . . 126.8(4) ?
C22 W1 W1' . . . 63.6(4) ?
W1 I1 N1 . . . 39.83(4) ?
W1 I1 N3 . . . 60.11(4) ?
W1 I1 W1' . . . 8.13(13) ?
W1 I1 I1' . . . 165.5(13) ?
N1 I1 N3 . . . 39.21(7) ?
N1 I1 W1' . . . 40.14(12) ?
N1 I1 I1' . . . 128.9(12) ?
N3 I1 W1' . . . 65.75(12) ?
N3 I1 I1' . . . 118.7(10) ?
W1' I1 I1' . . . 158.8(13) ?
W1 P1 N2 . . . 98.81(12) ?
W1 P1 C6 . . . 121.02(13) ?
W1 P1 C9 . . . 119.13(16) ?
W1 P1 W1' . . . 16.52(13) ?
N2 P1 C6 . . . 105.53(15) ?
N2 P1 C9 . . . 105.61(18) ?
N2 P1 W1' . . . 103.65(16) ?
C6 P1 C9 . . . 104.68(17) ?
C6 P1 W1' . . . 132.32(17) ?
C9 P1 W1' . . . 102.7(2) ?
W1 P2 N3 . . . 100.17(11) ?
W1 P2 C12 . . . 117.90(11) ?
W1 P2 C15 . . . 120.79(11) ?
N3 P2 C12 . . . 102.05(14) ?
N3 P2 C15 . . . 106.84(13) ?
C12 P2 C15 . . . 106.56(17) ?
W1 N1 I1 . . . 55.41(6) ?
W1 N1 C1 . . . 120.46(18) ?
W1 N1 C5 . . . 121.4(2) ?
W1 N1 W1' . . . 18.11(13) ?
W1 N1 I1' . . . 61.56(16) ?
I1 N1 C1 . . . 125.2(2) ?
I1 N1 C5 . . . 91.75(18) ?
I1 N1 W1' . . . 39.83(13) ?
I1 N1 I1' . . . 6.30(16) ?
C1 N1 C5 . . . 118.1(3) ?
C1 N1 W1' . . . 117.9(2) ?
C1 N1 I1' . . . 122.0(3) ?
C5 N1 W1' . . . 121.1(2) ?
C5 N1 I1' . . . 89.1(2) ?
W1' N1 I1' . . . 45.58(19) ?
P1 N2 C1 . . . 120.0(3) ?
P1 N2 C18 . . . 120.2(2) ?
P1 N2 I1' . . 1_455 131.4(2) ?
C1 N2 C18 . . . 117.2(3) ?
C1 N2 I1' . . 1_455 67.1(2) ?
C18 N2 I1' . . 1_455 86.0(3) ?
I1 N3 P2 . . . 74.82(9) ?
I1 N3 C5 . . . 89.93(19) ?
I1 N3 C19 . . . 125.67(19) ?
I1 N3 I1' . . . 7.17(14) ?
P2 N3 C5 . . . 117.19(19) ?
P2 N3 C19 . . . 120.3(2) ?
P2 N3 I1' . . . 80.94(18) ?
C5 N3 C19 . . . 117.9(2) ?
C5 N3 I1' . . . 90.4(3) ?
C19 N3 I1' . . . 119.5(2) ?
N1 C1 N2 . . . 117.9(3) ?
N1 C1 C2 . . . 122.1(3) ?
N2 C1 C2 . . . 120.0(3) ?
C1 C2 C3 . . . 118.7(3) ?
C1 C2 H1c2 . . . 120.66 ?
C3 C2 H1c2 . . . 120.66 ?
C2 C3 C4 . . . 120.5(3) ?
C2 C3 H1c3 . . . 119.73 ?
C4 C3 H1c3 . . . 119.73 ?
C3 C4 C5 . . . 119.5(3) ?
C3 C4 H1c4 . . . 120.23 ?
C5 C4 H1c4 . . . 120.23 ?
N1 C5 N3 . . . 117.7(3) ?
N1 C5 C4 . . . 121.0(3) ?
N3 C5 C4 . . . 121.2(3) ?
P1 C6 C7 . . . 116.1(2) ?
P1 C6 C8 . . . 110.9(3) ?
P1 C6 H1c6 . . . 104.19 ?
C7 C6 C8 . . . 111.2(3) ?
C7 C6 H1c6 . . . 103.92 ?
C8 C6 H1c6 . . . 109.95 ?
C6 C7 H1c7 . . . 109.47 ?
C6 C7 H2c7 . . . 109.47 ?
C6 C7 H3c7 . . . 109.47 ?
H1c7 C7 H2c7 . . . 109.47 ?
H1c7 C7 H3c7 . . . 109.47 ?
H2c7 C7 H3c7 . . . 109.47 ?
C6 C8 H1c8 . . . 109.47 ?
C6 C8 H2c8 . . . 109.47 ?
C6 C8 H3c8 . . . 109.47 ?
H1c8 C8 H2c8 . . . 109.47 ?
H1c8 C8 H3c8 . . . 109.47 ?
H2c8 C8 H3c8 . . . 109.47 ?
P1 C9 C10 . . . 111.4(3) ?
P1 C9 C11 . . . 122.1(4) ?
P1 C9 C11' . . . 121.8(6) ?
P1 C9 H1c9 . . . 99.65 ?
P1 C9 H1c9' . . . 103.16 ?
C10 C9 C11 . . . 114.2(5) ?
C10 C9 C11' . . . 119.6(6) ?
C10 C9 H1c9 . . . 111.2 ?
C10 C9 H1c9' . . . 107.16 ?
C11 C9 C11' . . . 58.3(6) ?
C11 C9 H1c9 . . . 95.42 ?
C11 C9 H1c9' . . . 29.88 ?
C11' C9 H1c9 . . . 37.48 ?
C11' C9 H1c9' . . . 87.48 ?
H1c9 C9 H1c9' . . . 123.52 ?
C9 C10 H1c10 . . . 109.47 ?
C9 C10 H2c10 . . . 109.47 ?
C9 C10 H3c10 . . . 109.47 ?
H1c10 C10 H2c10 . . . 109.47 ?
H1c10 C10 H3c10 . . . 109.47 ?
H2c10 C10 H3c10 . . . 109.47 ?
C9 C11 C11' . . . 54.7(5) ?
C9 C11 H1c9' . . . 37.06 ?
C9 C11 H1c11 . . . 109.47 ?
C9 C11 H2c11 . . . 109.47 ?
C9 C11 H3c11 . . . 109.47 ?
C11' C11 H1c9' . . . 90.96 ?
C11' C11 H1c11 . . . 163.97 ?
C11' C11 H2c11 . . . 77.24 ?
C11' C11 H3c11 . . . 80.69 ?
H1c9' C11 H1c11 . . . 73.02 ?
H1c9' C11 H2c11 . . . 116.9 ?
H1c9' C11 H3c11 . . . 129.62 ?
H1c11 C11 H2c11 . . . 109.47 ?
H1c11 C11 H3c11 . . . 109.47 ?
H2c11 C11 H3c11 . . . 109.47 ?
P2 C12 C13 . . . 111.9(3) ?
P2 C12 C14 . . . 113.4(2) ?
P2 C12 H1c12 . . . 105.29 ?
C13 C12 C14 . . . 110.3(3) ?
C13 C12 H1c12 . . . 108.65 ?
C14 C12 H1c12 . . . 106.99 ?
C12 C13 H1c13 . . . 109.47 ?
C12 C13 H2c13 . . . 109.47 ?
C12 C13 H3c13 . . . 109.47 ?
H1c13 C13 H2c13 . . . 109.47 ?
H1c13 C13 H3c13 . . . 109.47 ?
H2c13 C13 H3c13 . . . 109.47 ?
C12 C14 H1c14 . . . 109.47 ?
C12 C14 H2c14 . . . 109.47 ?
C12 C14 H3c14 . . . 109.47 ?
H1c14 C14 H2c14 . . . 109.47 ?
H1c14 C14 H3c14 . . . 109.47 ?
H2c14 C14 H3c14 . . . 109.47 ?
P2 C15 C16 . . . 115.6(2) ?
P2 C15 C17 . . . 111.4(2) ?
P2 C15 H1c15 . . . 103.62 ?
C16 C15 C17 . . . 109.3(3) ?
C16 C15 H1c15 . . . 105.98 ?
C17 C15 H1c15 . . . 110.66 ?
C15 C16 H1c16 . . . 109.47 ?
C15 C16 H2c16 . . . 109.47 ?
C15 C16 H3c16 . . . 109.47 ?
H1c16 C16 H2c16 . . . 109.47 ?
H1c16 C16 H3c16 . . . 109.47 ?
H2c16 C16 H3c16 . . . 109.47 ?
C15 C17 H1c17 . . . 109.47 ?
C15 C17 H2c17 . . . 109.47 ?
C15 C17 H3c17 . . . 109.47 ?
H1c17 C17 H2c17 . . . 109.47 ?
H1c17 C17 H3c17 . . . 109.47 ?
H2c17 C17 H3c17 . . . 109.47 ?
N2 C18 H1c18 . . . 109.47 ?
N2 C18 H2c18 . . . 109.47 ?
N2 C18 H3c18 . . . 109.47 ?
H1c18 C18 H2c18 . . . 109.47 ?
H1c18 C18 H3c18 . . . 109.47 ?
H2c18 C18 H3c18 . . . 109.47 ?
N3 C19 H1c19 . . . 109.47 ?
N3 C19 H2c19 . . . 109.47 ?
N3 C19 H3c19 . . . 109.47 ?
H1c19 C19 H2c19 . . . 109.47 ?
H1c19 C19 H3c19 . . . 109.47 ?
H2c19 C19 H3c19 . . . 109.47 ?
W1 C20 O1 . . . 173.4(3) ?
W1 C21 O2 . . . 176.8(3) ?
W1 C22 O3 . . . 178.0(3) ?
W1 C22 W1' . . . 20.56(17) ?
O3 C22 W1' . . . 159.7(3) ?
C9 C11' C11 . . . 67.1(6) ?
C9 C11' H1c9 . . . 47.46 ?
C9 C11' H1c11' . . . 109.47 ?
C9 C11' H2c11' . . . 109.47 ?
C9 C11' H3c11' . . . 109.47 ?
C11 C11' H1c9 . . . 114.09 ?
C11 C11' H1c11' . . . 176.5 ?
C11 C11' H2c11' . . . 71.74 ?
C11 C11' H3c11' . . . 72.82 ?
H1c9 C11' H1c11' . . . 62.58 ?
H1c9 C11' H2c11' . . . 131.53 ?
H1c9 C11' H3c11' . . . 118.28 ?
H1c11' C11' H2c11' . . . 109.47 ?
H1c11' C11' H3c11' . . . 109.47 ?
H2c11' C11' H3c11' . . . 109.47 ?
C9 H1c9 C11' . . . 95.07 ?
C9 H1c9 H1c11' . . . 160.35 ?
C11' H1c9 H1c11' . . . 67.63 ?
C9 H1c9' C11 . . . 113.05 ?
C11 H2c11 H3c11' . . . 101.23 ?
C11 H3c11 H2c11' . . . 97.02 ?
C11' H1c11' H1c9 . . . 49.79 ?
C11' H2c11' H3c11 . . . 110.54 ?
C11' H3c11' H2c11 . . . 108.16 ?
W1 W1' I1 . . . 145.2(5) ?
W1 W1' P1 . . . 93.4(4) ?
W1 W1' N1 . . . 77.8(4) ?
W1 W1' C22 . . . 95.8(4) ?
W1 W1' I1' . . . 148.7(5) ?
I1 W1' P1 . . . 120.5(2) ?
I1 W1' N1 . . . 100.03(16) ?
I1 W1' C22 . . . 94.1(3) ?
I1 W1' I1' . . . 4.1(3) ?
P1 W1' N1 . . . 78.08(19) ?
P1 W1' C22 . . . 86.9(2) ?
P1 W1' I1' . . . 116.5(3) ?
N1 W1' C22 . . . 163.1(3) ?
N1 W1' I1' . . . 98.5(3) ?
C22 W1' I1' . . . 94.9(3) ?
I1 I1' N1 . . . 44.8(11) ?
I1 I1' N2 . . 1_655 136.4(11) ?
I1 I1' N3 . . . 54.1(10) ?
I1 I1' W1' . . . 17.2(11) ?
N1 I1' N2 . . 1_655 150.6(4) ?
N1 I1' N3 . . . 35.74(12) ?
N1 I1' W1' . . . 35.87(17) ?
N2 I1' N3 1_655 . . 169.2(3) ?
N2 I1' W1' 1_655 . . 132.9(3) ?
N3 I1' W1' . . . 57.9(2) ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
? ? ? ? ? ? ? ? ? ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
C7 H2c7 O1 . . . 0.96 2.45 3.081(6) 123.54 ?


_chemical_properties_physical    Air-sensitive
