# Supplementary Information (SI) for Soft Matter.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_NdpP3I
_database_code_depnum_ccdc_archive 'CCDC 2342817'
loop_
_audit_author_name
_audit_author_address
'Masahiro Yamashina'
;Tokyo Institute of Technology
Japan
;
_audit_update_record             
;
2024-03-24 deposited with the CCDC.	2024-07-30 downloaded from the CCDC.
;
_audit_creation_date             2023-10-17
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'2(I), C51 H56 Cl4 N4 O4 P2, 1.627(C H4 O), 0.187(C4 H10 O)'
_chemical_formula_sum            'C54.09 H64.09 Cl4 I2 N4 O6 P2'
_chemical_formula_weight         1323.83
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0027 0.0018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1453 0.1770 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.6429 1.9973 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0050 0.0037 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0093 0.0068 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1003 0.1055 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   21.492(3)
_cell_length_b                   22.384(6)
_cell_length_c                   26.001(4)
_cell_angle_alpha                90
_cell_angle_beta                 111.870(9)
_cell_angle_gamma                90
_cell_volume                     11608(4)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    43115
_cell_measurement_temperature    93
_cell_measurement_theta_max      35.686
_cell_measurement_theta_min      1.113
_shelx_estimated_absorpt_T_max   0.858
_shelx_estimated_absorpt_T_min   0.743
_exptl_absorpt_coefficient_mu    1.577
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.515
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             5349
_exptl_crystal_recrystallization_method 
'recrystallization from diethyl ether/ methanol'
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0529
_diffrn_reflns_av_unetI/netI     0.0596
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.942
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            125809
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.942
_diffrn_reflns_theta_full        26.744
_diffrn_reflns_theta_max         35.686
_diffrn_reflns_theta_min         1.113
_diffrn_ambient_temperature      93
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.942
_diffrn_measurement_device_type  'Pilatus3 S6M'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.750
_diffrn_source                   synchrotron
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                17955
_reflns_number_total             43115
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.514
_refine_diff_density_min         -1.831
_refine_diff_density_rms         0.109
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1851
_refine_ls_number_reflns         43115
_refine_ls_number_restraints     326
_refine_ls_R_factor_all          0.1877
_refine_ls_R_factor_gt           0.0931
_refine_ls_restrained_S_all      1.039
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1525P)²+10.9471P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2728
_refine_ls_wR_factor_ref         0.3325
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 I1-O7
 2.9 with sigma of 0.02
 C38-C10 = C9-C26
 1.51 with sigma of 0.02
 C9-O23 = O23-C38
 2.6 with sigma of 0.02
 O7-C24
 1.43 with sigma of 0.01
 C10-O23 = C9-C26
 1.43 with sigma of 0.02
 O23-C10 = O23-C26
 1.43 with sigma of 0.02
 C26-C10
 2.4 with sigma of 0.02
 O6-C21
 1.4 with sigma of 0.02
 O8-C25
 1.4 with sigma of 0.02
 O4-C22
 1.44 with sigma of 0.02
 C17-C02K \\sim C03O-C01V
 with sigma of 0.02
 C9-O23 \\sim O23-C38
 with sigma of 0.02
 C0AB-C030 \\sim C0AA-C01D
 with sigma of 0.02
 C8-C00Z \\sim C0AA-C01D
 with sigma of 0.02
 Cl5-C01M \\sim Cl5A-C5
 with sigma of 0.02
 O1-C6 \\sim O1A-C6A
 with sigma of 0.02
 C02E-O1 \\sim C1-O1A
 with sigma of 0.04
 Cl4-C01G \\sim Cl4A-C4
 with sigma of 0.02
 N00J-C015 \\sim N00J-C0
 with sigma of 0.02
 O1-O3 \\sim O1A-O3A
 with sigma of 0.04
 O1A-C0AB \\sim O1-C0AA
 with sigma of 0.02
 C015-C01G \\sim C0-C4
 with sigma of 0.02
 C015-C01M \\sim C0-C5
 with sigma of 0.02
 C01G-C01O \\sim C4-C3
 with sigma of 0.02
 C01M-C02R \\sim C5-C7
 with sigma of 0.02
 C01O-C02E \\sim C3-C1
 with sigma of 0.02
 C02E-C02R \\sim C1-C7
 with sigma of 0.02
 C02E-C6 \\sim C1-C6A
 with sigma of 0.02
 O3-C6 \\sim O3A-C6A
 with sigma of 0.02
 Cl5-C015 \\sim Cl5A-C0
 with sigma of 0.04
 Cl5-C02R \\sim Cl5A-C7
 with sigma of 0.04
 Cl4-C015 \\sim Cl4A-C0
 with sigma of 0.04
 Cl4-C01O \\sim Cl4A-C3
 with sigma of 0.04
 N00J-C01G \\sim N00J-C4
 with sigma of 0.04
 N00J-C01M \\sim N00J-C5
 with sigma of 0.04
 C015-C01O \\sim C0-C3
 with sigma of 0.04
 C015-C02R \\sim C0-C7
 with sigma of 0.04
 C01G-C01M \\sim C4-C5
 with sigma of 0.04
 C01G-C02E \\sim C4-C1
 with sigma of 0.04
 C01M-C02E \\sim C5-C1
 with sigma of 0.04
 C01O-C02R \\sim C3-C7
 with sigma of 0.04
 C01O-C6 \\sim C3-C6A
 with sigma of 0.04
 C02E-O3 \\sim C1-O3A
 with sigma of 0.04
 C02R-C6 \\sim C7-C6A
 with sigma of 0.04
 Cl6-C01A \\sim Cl6A-C13
 with sigma of 0.02
 Cl7-C01U \\sim Cl7A-C15
 with sigma of 0.02
 C019-C01A \\sim C14-C13
 with sigma of 0.02
 C019-C01U \\sim C14-C15
 with sigma of 0.02
 C01A-C01L \\sim C13-C12
 with sigma of 0.02
 C01L-C01X \\sim C12-C27
 with sigma of 0.02
 C01U-C02D \\sim C15-C16
 with sigma of 0.02
 C01X-C027 \\sim C27-C23
 with sigma of 0.02
 C01X-C02D \\sim C27-C16
 with sigma of 0.02
 C027-O03S \\sim C23-O03T
 with sigma of 0.02
 Cl6-C019 \\sim Cl6A-C14
 with sigma of 0.04
 Cl6-C01L \\sim Cl6A-C12
 with sigma of 0.04
 Cl7-C019 \\sim Cl7A-C14
 with sigma of 0.04
 Cl7-C02D \\sim Cl7A-C16
 with sigma of 0.04
 C019-C01L \\sim C14-C12
 with sigma of 0.04
 C019-C02D \\sim C14-C16
 with sigma of 0.04
 C01A-C01U \\sim C13-C15
 with sigma of 0.04
 C01A-C01X \\sim C13-C27
 with sigma of 0.04
 C01L-C027 \\sim C12-C23
 with sigma of 0.04
 C01L-C02D \\sim C12-C16
 with sigma of 0.04
 C01U-C01X \\sim C15-C27
 with sigma of 0.04
 C01X-O03S \\sim C27-O03T
 with sigma of 0.04
 C027-C02D \\sim C23-C16
 with sigma of 0.04
 O00W-C8 \\sim O1-C0AA
 with sigma of 0.02
 O00W-C23 \\sim O1-C6
 with sigma of 0.02
 O00W-C8 \\sim O00V-C03K
 with sigma of 0.02
 O00V-C027 \\sim O00W-C23
 with sigma of 0.02
 N00Q-C019 \\sim N00Q-C14
 with sigma of 0.02
 Cl1-C00W \\sim Cl1A-C00X
 with sigma of 0.02
 N00H-C00S \\sim N00H-C00T
 with sigma of 0.02
 C00R-O010 \\sim C18-O2
 with sigma of 0.02
 C00R-C01S \\sim C18-C01T
 with sigma of 0.02
 C00S-C00W \\sim C00T-C00X
 with sigma of 0.02
 C00S-C018 \\sim C00T-C19
 with sigma of 0.02
 C00W-C01P \\sim C00X-C1A
 with sigma of 0.02
 C018-C021 \\sim C19-C1B
 with sigma of 0.02
 C01P-C01S \\sim C1A-C01T
 with sigma of 0.02
 C01S-C021 \\sim C01T-C1B
 with sigma of 0.02
 Cl1-C00S \\sim Cl1A-C00T
 with sigma of 0.04
 Cl1-C01P \\sim Cl1A-C1A
 with sigma of 0.04
 N00H-C00W \\sim N00H-C00X
 with sigma of 0.04
 N00H-C018 \\sim N00H-C19
 with sigma of 0.04
 C00R-C01P \\sim C18-C1A
 with sigma of 0.04
 C00R-C021 \\sim C18-C1B
 with sigma of 0.04
 C00S-C01P \\sim C00T-C1A
 with sigma of 0.04
 C00S-C021 \\sim C00T-C1B
 with sigma of 0.04
 C00W-C018 \\sim C00X-C19
 with sigma of 0.04
 C00W-C01S \\sim C00X-C01T
 with sigma of 0.04
 O010-C01S \\sim O2-C01T
 with sigma of 0.04
 C018-C01S \\sim C19-C01T
 with sigma of 0.04
 C01P-C021 \\sim C1A-C1B
 with sigma of 0.04
 O0-C17 \\sim O012-C03O
 with sigma of 0.02
 C018-Cl1A \\sim C018-Cl1B
 with sigma of 0.02
 Cl1A-C00X \\sim Cl1B-C00X
 with sigma of 0.02
 C032-C2 \\sim C032-C2A
 with sigma of 0.02
 C2-O5 \\sim C2A-O5A
 with sigma of 0.02
 C032-O5 \\sim C032-O5A
 with sigma of 0.04
 C11A-C02P \\sim C11-C014
 with sigma of 0.02
 O1AB-C11A \\sim O1AA-C11
 with sigma of 0.02
 Cl3-C01F \\sim Cl3A-C1D
 with sigma of 0.02
 Cl2-C01W \\sim Cl2A-C1E
 with sigma of 0.02
 N00M-C00U \\sim N00M-C00V
 with sigma of 0.02
 C00U-C01F \\sim C00V-C1D
 with sigma of 0.02
 C00U-C01W \\sim C00V-C1E
 with sigma of 0.02
 C01F-C02B \\sim C1D-C1C
 with sigma of 0.02
 C01W-C02N \\sim C1E-C1F
 with sigma of 0.02
 C02B-C032 \\sim C1C-C20
 with sigma of 0.02
 C02N-C032 \\sim C1F-C20
 with sigma of 0.02
 C032-C2 \\sim C20-C2
 with sigma of 0.02
 C032-C2A \\sim C20-C2A
 with sigma of 0.02
 Cl3-C00U \\sim Cl3A-C00V
 with sigma of 0.04
 Cl3-C02B \\sim Cl3A-C1C
 with sigma of 0.04
 Cl2-C00U \\sim Cl2A-C00V
 with sigma of 0.04
 Cl2-C02N \\sim Cl2A-C1F
 with sigma of 0.04
 N00M-C01F \\sim N00M-C1D
 with sigma of 0.04
 N00M-C01W \\sim N00M-C1E
 with sigma of 0.04
 C00U-C02B \\sim C00V-C1C
 with sigma of 0.04
 C00U-C02N \\sim C00V-C1F
 with sigma of 0.04
 C01F-C01W \\sim C1D-C1E
 with sigma of 0.04
 C01F-C032 \\sim C1D-C20
 with sigma of 0.04
 C01W-C032 \\sim C1E-C20
 with sigma of 0.04
 C02B-C02N \\sim C1C-C1F
 with sigma of 0.04
 C02B-C2 \\sim C1C-C2
 with sigma of 0.04
 C02B-C2A \\sim C1C-C2A
 with sigma of 0.04
 C02N-C2 \\sim C1F-C2
 with sigma of 0.04
 C02N-C2A \\sim C1F-C2A
 with sigma of 0.04
 C20-C2A \\sim C2-C032
 with sigma of 0.02
 N00I-C00Z \\sim N00I-C28
 with sigma of 0.02
 C00Z-C8 \\sim C28-C8
 with sigma of 0.02
 N00I-C01D \\sim N00I-C29
 with sigma of 0.02
 C01D-C0AA \\sim C29-C0AA
 with sigma of 0.02
 N00T-C02M \\sim N00T-C30
 with sigma of 0.02
 C02M-C03K \\sim C30-C03K
 with sigma of 0.02
 N00T-C030 \\sim N00T-C31
 with sigma of 0.02
 C030-C0AB \\sim C31-C0AB
 with sigma of 0.02
 N00N-C02P \\sim N00N-C32
 with sigma of 0.02
 C02P-C11A \\sim C32-C11A
 with sigma of 0.02
 N00N-C01V \\sim N00N-C33
 with sigma of 0.02
 C01V-C03O \\sim C33-C03O
 with sigma of 0.02
 N00L-C014 \\sim N00L-C34
 with sigma of 0.02
 C014-C11 \\sim C34-C11
 with sigma of 0.02
 N00L-C02K \\sim N00L-C35
 with sigma of 0.02
 C02K-C17 \\sim C35-C17
 with sigma of 0.02
3. Rigid bond restraints
 C00U, C01W, C02N, C032, C02B, C01F
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
C9 \\sim C26 \\sim O23 \\sim C10: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
C10 \\sim C38 \\sim O23 \\sim C26 \\sim C9: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 2A
C21 \\sim O6: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
within 2A
C00V \\sim C1D \\sim C1C \\sim C20 \\sim C1F \\sim C1E: within 2A with sigma of
0.04 and sigma for terminal atoms of 0.08 within 2A
C0 \\sim C4 \\sim C3 \\sim C1 \\sim C7 \\sim C5: within 2A with sigma of 0.04
and sigma for terminal atoms of 0.08 within 2A
Uanis(I1) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C38) \\sim Ueq, Uanis(C10) \\sim Ueq, Uanis(O23) \\sim Ueq, Uanis(C26)
\\sim Ueq, Uanis(C9) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms
of 0.2
Uanis(C10) \\sim Ueq, Uanis(O23) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C9) \\sim Ueq, Uanis(C26) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(O6) \\sim Ueq, Uanis(C21) \\sim Ueq: with sigma of 0.1 and sigma for
terminal atoms of 0.2
Uanis(C00V) \\sim Ueq, Uanis(C1E) \\sim Ueq, Uanis(C1F) \\sim Ueq, Uanis(C20)
\\sim Ueq, Uanis(C1C) \\sim Ueq, Uanis(C1D) \\sim Ueq: with sigma of 0.1 and
sigma for terminal atoms of 0.2
Uanis(C00V) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
5. Others
 Sof(H00A)=Sof(O3A)=Sof(C6A)=Sof(O1A)=Sof(C1)=Sof(C3)=Sof(H3A)=Sof(C4)=Sof(C0)=
 Sof(C5)=Sof(C7)=Sof(H7A)=Sof(Cl5A)=Sof(Cl4A)=Sof(C0AB)=Sof(H0AC)=Sof(H0AD)=
 Sof(C8)=Sof(H8A)=Sof(H8B)=Sof(O00W)=Sof(C23)=Sof(O03T)=Sof(C27)=Sof(C12)=
 Sof(H12)=Sof(C13)=Sof(Cl6A)=Sof(C14)=Sof(C15)=Sof(C16)=Sof(H16)=Sof(Cl7A)=
 Sof(C28)=Sof(H28A)=Sof(H28B)=Sof(C29)=Sof(H29A)=Sof(H29B)=Sof(H29C)=Sof(C30)=
 Sof(H30A)=Sof(H30B)=Sof(H30C)=Sof(C31)=Sof(H31A)=Sof(H31B)=1-FVAR(1)
 Sof(Cl5)=Sof(Cl6)=Sof(Cl4)=Sof(Cl7)=Sof(H00J)=Sof(O00V)=Sof(C00Z)=Sof(H00B)=
 Sof(H00C)=Sof(H00D)=Sof(C015)=Sof(C019)=Sof(C01A)=Sof(C01D)=Sof(H01U)=
 Sof(H01V)=Sof(C01G)=Sof(C01L)=Sof(H01)=Sof(C01M)=Sof(C01O)=Sof(H2)=Sof(C01U)=
 Sof(C01X)=Sof(C027)=Sof(C02D)=Sof(H02Q)=Sof(C02E)=Sof(C02M)=Sof(H02X)=
 Sof(C02R)=Sof(H02)=Sof(C030)=Sof(H03K)=Sof(H03L)=Sof(H03M)=Sof(C03K)=Sof(H03T)=
 Sof(O03S)=Sof(O1)=Sof(O3)=Sof(C6)=Sof(C0AA)=Sof(H0AA)=Sof(H0AB)=FVAR(1)
 Sof(Cl3)=Sof(Cl2)=Sof(C00R)=Sof(C00U)=Sof(O010)=Sof(O012)=Sof(C01F)=Sof(C01W)=
 Sof(C02B)=Sof(H02E)=Sof(C02N)=Sof(H02N)=Sof(C032)=Sof(C03O)=Sof(H03E)=
 Sof(H03F)=Sof(C2)=Sof(O1AA)=Sof(O5)=Sof(C11)=Sof(H11A)=Sof(H11B)=Sof(ClA)=
 Sof(C00T)=Sof(C00X)=Sof(C19)=Sof(C1A)=Sof(H1A)=Sof(C01T)=Sof(C1B)=Sof(H1B)=
 Sof(Cl1B)=Sof(C32)=Sof(H32A)=Sof(H32B)=Sof(H32C)=Sof(C33)=Sof(H33A)=Sof(H33B)=
 Sof(C34)=Sof(H34A)=Sof(H34B)=Sof(C35)=Sof(H35A)=Sof(H35B)=Sof(H35C)=1-FVAR(2)
 Sof(Cl1)=Sof(C00S)=Sof(C00W)=Sof(C014)=Sof(H01C)=Sof(H01D)=Sof(H01E)=
 Sof(C018)=Sof(C01P)=Sof(H01P)=Sof(C01S)=Sof(C01V)=Sof(H01H)=Sof(H01I)=
 Sof(H01J)=Sof(C021)=Sof(H021)=Sof(C02K)=Sof(H02L)=Sof(H02M)=Sof(C02P)=
 Sof(H02O)=Sof(H02P)=Sof(O0)=Sof(C17)=Sof(H17A)=Sof(H17B)=Sof(C18)=Sof(O2)=
 Sof(Cl1A)=Sof(O5A)=Sof(C2A)=Sof(O1AB)=Sof(C11A)=Sof(H11C)=Sof(H11D)=Sof(C20)=
 Sof(C1C)=Sof(H1C)=Sof(C1D)=Sof(C1E)=Sof(C1F)=Sof(H1F)=Sof(Cl2A)=Sof(Cl3A)=
 Sof(C00V)=FVAR(2)
 Sof(I1)=Sof(O7)=Sof(H7B)=Sof(C24)=Sof(H24A)=Sof(H24B)=Sof(H24C)=1-FVAR(3)
 Sof(O23)=Sof(C10)=Sof(H10A)=Sof(H10B)=Sof(C9)=Sof(H9A)=Sof(H9B)=Sof(H9C)=
 Sof(C26)=Sof(H26A)=Sof(H26B)=Sof(C38)=Sof(H38A)=Sof(H38B)=Sof(H38C)=0.5*FVAR(4)
 Sof(I004)=FVAR(3)
6.a Secondary CH2 refined with riding coordinates:
 C011(H01A,H01B), C013(H01O,H01Q), C016(H01R,H01S), C017(H01F,H01G), C01D(H01U,
 H01V), C01H(H01W,H01X), C02C(H02F,H02G), C02K(H02L,H02M), C02P(H02O,H02P),
 C03O(H03E,H03F), C0AA(H0AA,H0AB), C11(H11A,H11B), C0AB(H0AC,H0AD), C8(H8A,H8B),
  C17(H17A,H17B), C11A(H11C,H11D), C10(H10A,H10B), C26(H26A,H26B), C28(H28A,
 H28B), C31(H31A,H31B), C33(H33A,H33B), C34(H34A,H34B)
6.b Me refined with riding coordinates:
 C9(H9A,H9B,H9C), C38(H38A,H38B,H38C)
6.c Aromatic/amide H refined with riding coordinates:
 N00J(H00J), N00J(H00A), C01B(H01T), C01K(H01K), C01L(H01), C01N(H1), C01O(H2),
  C01P(H01P), C01R(H3), C020(H020), C021(H021), C022(H022), C026(H026),
 C02A(H02D), C02B(H02E), C02D(H02Q), C02F(H02R), C02I(H02T), C02J(H02K),
 C02M(H02X), C02N(H02N), C02O(H02Y), C02Q(H02Z), C02R(H02), C02S(H02S),
 C02T(H4), C02U(H02U), C02V(H02V), C02W(H02W), C02X(H5), C02Y(H6), C031(H031),
 C033(H033), C035(H035), C037(H037), C03A(H03N), C03D(H03D), C03E(H03S),
 C03G(H03G), C03H(H03H), C03I(H03I), C03J(H03J), C03K(H03T), C03L(H03W),
 C03M(H03Y), C03N(H03Z), C03P(H03P), C03U(H03U), C03V(H03V), C03X(H03X),
 C03Y(H03), C040(H040), C3(H3A), C7(H7A), C12(H12), C16(H16), C1A(H1A),
 C1B(H1B), C1C(H1C), C1F(H1F)
6.d Tetrahedral OH refined with riding coordinates:
 O4(H4A), O8(H8), O7(H7B)
6.e Idealised Me refined as rotating group:
 C00Z(H00B,H00C,H00D), C014(H01C,H01D,H01E), C01I(H01Y,H,HA), C01J(H01Z,HB,HC),
  C01V(H01H,H01I,H01J), C01Z(H01L,H01M,H01N), C029(H02A,H02B,H02C), C02H(H02H,
 H02I,H02J), C02Z(H7,HD,HE), C030(H03K,H03L,H03M), C034(H03A,H03B,H03C),
 C03C(H03O,H03Q,H03R), C22(H22A,H22B,H22C), C21(H21A,H21B,H21C), C25(H25A,H25B,
 H25C), C24(H24A,H24B,H24C), C29(H29A,H29B,H29C), C30(H30A,H30B,H30C), C32(H32A,
 H32B,H32C), C35(H35A,H35B,H35C)
6.f Idealised tetrahedral OH refined as rotating group:
 O6(H6A)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
I001 I 0.62894(3) 0.50560(3) 0.62783(2) 0.08561(19) Uani 1 1 d . . . . .
I002 I 0.31298(4) 0.48848(2) 1.02049(2) 0.09024(19) Uani 1 1 d . . . . .
I003 I -0.10592(3) 0.51292(4) 0.87051(2) 0.1074(2) Uani 1 1 d . . . . .
I004 I 0.12212(5) 0.44693(4) 0.64945(3) 0.0875(3) Uani 0.747(3) 1 d . . P A 4
Cl1 Cl -0.2972(11) 0.6512(10) 0.8892(7) 0.055(3) Uani 0.447(6) 1 d . . P B 3
P006 P 0.30155(8) 0.78718(8) 0.97089(5) 0.0588(4) Uani 1 1 d . . . . .
Cl5 Cl 0.2121(5) 0.8853(3) 1.0113(4) 0.0555(11) Uani 0.596(7) 1 d D . P C 1
Cl3 Cl -0.4669(8) 0.8669(6) 0.7261(7) 0.073(3) Uani 0.553(6) 1 d D . P B 4
P009 P -0.36052(8) 0.80501(8) 0.95383(6) 0.0608(4) Uani 1 1 d . . . . .
Cl6 Cl 0.0275(4) 0.8662(3) 0.8405(3) 0.0548(12) Uani 0.596(7) 1 d D . P C 1
P00B P -0.55895(8) 0.76743(9) 0.75033(6) 0.0639(4) Uani 1 1 d . . . . .
P00C P 0.08979(8) 0.78040(10) 0.77156(6) 0.0692(5) Uani 1 1 d . . . . .
Cl4 Cl 0.1902(3) 0.6429(2) 1.0027(3) 0.0645(11) Uani 0.596(7) 1 d D . P C 1
Cl2 Cl -0.4293(3) 0.6302(2) 0.7230(2) 0.0759(15) Uani 0.553(6) 1 d D . P B 4
Cl7 Cl 0.0468(2) 0.6240(2) 0.85091(19) 0.0645(9) Uani 0.596(7) 1 d D . P C 1
N00H N -0.3140(2) 0.7660(2) 0.93270(18) 0.0535(10) Uani 1 1 d D . . . .
N00I N -0.0777(2) 0.9341(2) 1.04035(19) 0.0541(10) Uani 1 1 d D . . . .
N00J N 0.2564(3) 0.7524(3) 0.9961(2) 0.0672(14) Uani 1 1 d D . . . .
H00J H 0.269173 0.714890 1.003128 0.081 Uiso 0.596(7) 1 calc R U P C 1
H00A H 0.280826 0.721388 1.012804 0.081 Uiso 0.404(7) 1 calc R U P C 2
N00L N -0.1864(3) 0.9457(2) 0.69614(19) 0.0616(12) Uani 1 1 d D . . . .
N00M N -0.5057(3) 0.7345(3) 0.7341(2) 0.0707(14) Uani 1 1 d D . . . .
N00N N -0.1681(3) 0.5812(3) 0.70551(19) 0.0669(14) Uani 1 1 d D . . . .
C00R C -0.1689(9) 0.7481(8) 0.7856(6) 0.052(4) Uani 0.553(6) 1 d D . P B 4
C00S C -0.2909(12) 0.7772(10) 0.8924(8) 0.039(5) Uani 0.447(6) 1 d D . P B 3
N00T N -0.0844(3) 0.5739(3) 1.0352(2) 0.0726(15) Uani 1 1 d D . . . .
C00U C -0.4513(10) 0.7501(7) 0.7190(14) 0.064(5) Uani 0.553(6) 1 d D U P B 4
O00V O -0.0997(3) 0.6831(3) 0.9568(2) 0.0479(15) Uani 0.596(7) 1 d D . P C 1
C00W C -0.2716(16) 0.7217(10) 0.8708(12) 0.036(5) Uani 0.447(6) 1 d D . P B 3
C00Z C -0.1484(9) 0.9146(15) 1.0034(10) 0.092(10) Uani 0.596(7) 1 d D . P C 1
H00B H -0.147948 0.872366 0.993636 0.138 Uiso 0.596(7) 1 calc R U P C 1
H00C H -0.163918 0.938775 0.969491 0.138 Uiso 0.596(7) 1 calc R U P C 1
H00D H -0.178809 0.920237 1.023242 0.138 Uiso 0.596(7) 1 calc R U P C 1
O010 O -0.1516(3) 0.7911(4) 0.7651(3) 0.0515(19) Uani 0.553(6) 1 d D . P B 4
C011 C -0.4607(3) 0.7929(3) 0.8522(2) 0.0574(13) Uani 1 1 d . . . . .
H01A H -0.466480 0.752927 0.865952 0.069 Uiso 1 1 calc R U . . .
H01B H -0.427883 0.789515 0.833831 0.069 Uiso 1 1 calc R U . . .
O012 O -0.1556(3) 0.6906(4) 0.7788(3) 0.0490(16) Uani 0.553(6) 1 d D . P B 4
C013 C 0.2587(3) 0.8281(3) 0.9072(2) 0.0606(14) Uani 1 1 d . . . . .
H01O H 0.241566 0.866420 0.915716 0.073 Uiso 1 1 calc R U . . .
H01Q H 0.290433 0.837138 0.888757 0.073 Uiso 1 1 calc R U . . .
C014 C -0.2082(10) 0.9192(8) 0.6377(5) 0.039(4) Uani 0.447(6) 1 d D . P B 3
H01C H -0.219592 0.876893 0.638742 0.059 Uiso 0.447(6) 1 calc R U P B 3
H01D H -0.171484 0.922796 0.624148 0.059 Uiso 0.447(6) 1 calc R U P B 3
H01E H -0.247525 0.940811 0.612787 0.059 Uiso 0.447(6) 1 calc R U P B 3
C015 C 0.2017(7) 0.7649(9) 1.0103(8) 0.045(3) Uani 0.596(7) 1 d D . P C 1
C016 C 0.1995(3) 0.7903(3) 0.8680(2) 0.0601(14) Uani 1 1 d . . . . .
H01R H 0.216839 0.752169 0.859366 0.072 Uiso 1 1 calc R U . . .
H01S H 0.168235 0.780828 0.886801 0.072 Uiso 1 1 calc R U . . .
C017 C -0.5288(3) 0.8154(3) 0.8099(2) 0.0606(15) Uani 1 1 d . . . . .
H01F H -0.523352 0.856471 0.798008 0.073 Uiso 1 1 calc R U . . .
H01G H -0.562068 0.816747 0.827864 0.073 Uiso 1 1 calc R U . . .
C018 C -0.2688(12) 0.8308(8) 0.8786(8) 0.050(5) Uani 0.447(6) 1 d D . P B 3
C019 C 0.0292(9) 0.7475(13) 0.8437(7) 0.048(3) Uani 0.596(7) 1 d D . P C 1
C01A C 0.0071(6) 0.7975(6) 0.8621(5) 0.043(3) Uani 0.596(7) 1 d D . P C 1
C01B C 0.3458(3) 0.6717(3) 0.9677(2) 0.0658(15) Uani 1 1 d . . . . .
H01T H 0.314511 0.660704 0.983943 0.079 Uiso 1 1 calc R U . . .
C01C C -0.3919(3) 0.7551(4) 0.9927(2) 0.0661(17) Uani 1 1 d . . . . .
C01D C -0.0492(16) 0.9045(13) 1.0942(7) 0.103(10) Uani 0.596(7) 1 d D . P C 1
H01U H -0.079219 0.910851 1.114865 0.124 Uiso 0.596(7) 1 calc R U P C 1
H01V H -0.005262 0.922704 1.115951 0.124 Uiso 0.596(7) 1 calc R U P C 1
C01E C 0.3513(3) 0.7310(3) 0.9539(2) 0.0633(15) Uani 1 1 d . . . . .
C01F C -0.4298(13) 0.8052(7) 0.7089(15) 0.065(5) Uani 0.553(6) 1 d D U P B 4
C01G C 0.1661(8) 0.7136(5) 1.0171(5) 0.045(3) Uani 0.596(7) 1 d D . P C 1
C01H C 0.1619(3) 0.8236(3) 0.8144(2) 0.0650(16) Uani 1 1 d . . . . .
H01W H 0.192093 0.830616 0.794036 0.078 Uiso 1 1 calc R U . . .
H01X H 0.146917 0.862948 0.822884 0.078 Uiso 1 1 calc R U . . .
C01I C -0.0820(4) 0.9995(3) 1.0499(3) 0.0667(16) Uani 1 1 d . . . . .
H01Y H -0.096510 1.020602 1.014377 0.100 Uiso 1 1 calc R U . . .
H H -0.037822 1.014299 1.074065 0.100 Uiso 1 1 calc R U . . .
HA H -0.114383 1.006472 1.067630 0.100 Uiso 1 1 calc R U . . .
C01J C -0.0309(3) 0.9252(3) 1.0102(3) 0.0694(17) Uani 1 1 d . . . . .
H01Z H -0.030360 0.882931 1.000600 0.104 Uiso 1 1 calc R U . . .
HB H 0.014396 0.937739 1.033957 0.104 Uiso 1 1 calc R U . . .
HC H -0.046211 0.949247 0.976198 0.104 Uiso 1 1 calc R U . . .
C01K C -0.3798(3) 0.6951(4) 0.9927(2) 0.0701(19) Uani 1 1 d . . . . .
H01K H -0.355696 0.679917 0.971457 0.084 Uiso 1 1 calc R U . . .
C01L C -0.0333(12) 0.7957(7) 0.8950(8) 0.049(4) Uani 0.596(7) 1 d D . P C 1
H01 H -0.050640 0.831264 0.904480 0.059 Uiso 0.596(7) 1 calc R U P C 1
C01M C 0.1748(9) 0.8199(6) 1.0193(7) 0.043(3) Uani 0.596(7) 1 d D . P C 1
C01N C 0.3864(4) 0.6284(4) 0.9575(3) 0.0772(18) Uani 1 1 d . . . . .
H1 H 0.384965 0.588176 0.968651 0.093 Uiso 1 1 calc R U . . .
C01O C 0.1138(7) 0.7144(6) 1.0336(5) 0.049(3) Uani 0.596(7) 1 d D . P C 1
H2 H 0.092001 0.678546 1.036990 0.059 Uiso 0.596(7) 1 calc R U P C 1
C01P C -0.2309(11) 0.7225(8) 0.8383(8) 0.042(4) Uani 0.447(6) 1 d D . P B 3
H01P H -0.215433 0.686877 0.827080 0.051 Uiso 0.447(6) 1 calc R U P B 3
C01Q C 0.0379(4) 0.8288(5) 0.7158(2) 0.083(2) Uani 1 1 d . . . . .
C01R C 0.3962(3) 0.7473(3) 0.9289(3) 0.0690(17) Uani 1 1 d . . . . .
H3 H 0.400706 0.787890 0.920130 0.083 Uiso 1 1 calc R U . . .
C01S C -0.2155(8) 0.7776(8) 0.8242(6) 0.039(4) Uani 0.447(6) 1 d D . P B 3
C01U C 0.0152(6) 0.6901(6) 0.8661(5) 0.045(3) Uani 0.596(7) 1 d D . P C 1
C01V C -0.1080(15) 0.619(2) 0.7394(12) 0.073(10) Uani 0.447(6) 1 d D . P B 3
H01H H -0.121587 0.660407 0.738703 0.110 Uiso 0.447(6) 1 calc R U P B 3
H01I H -0.073166 0.615236 0.723673 0.110 Uiso 0.447(6) 1 calc R U P B 3
H01J H -0.090316 0.604129 0.777753 0.110 Uiso 0.447(6) 1 calc R U P B 3
C01W C -0.4107(9) 0.7028(7) 0.7095(8) 0.064(4) Uani 0.553(6) 1 d D U P B 4
C01X C -0.0462(7) 0.7412(7) 0.9123(4) 0.049(4) Uani 0.596(7) 1 d D . P C 1
C01Y C 0.3652(3) 0.8385(3) 1.0172(3) 0.075(2) Uani 1 1 d . . . . .
C01Z C -0.2321(4) 0.9336(3) 0.7264(3) 0.0756(19) Uani 1 1 d . . . . .
H01L H -0.277658 0.946389 0.703538 0.113 Uiso 1 1 calc R U . . .
H01M H -0.216513 0.955796 0.761387 0.113 Uiso 1 1 calc R U . . .
H01N H -0.232069 0.890745 0.734023 0.113 Uiso 1 1 calc R U . . .
C020 C 0.4294(4) 0.6448(4) 0.9306(3) 0.0785(19) Uani 1 1 d . . . . .
H020 H 0.455478 0.615148 0.921740 0.094 Uiso 1 1 calc R U . . .
C021 C -0.2371(10) 0.8303(8) 0.8428(7) 0.044(3) Uani 0.447(6) 1 d D . P B 3
H021 H -0.228602 0.867500 0.829091 0.052 Uiso 0.447(6) 1 calc R U P B 3
C022 C -0.6471(4) 0.7835(4) 0.6430(3) 0.0766(19) Uani 1 1 d . . . . .
H022 H -0.628404 0.747642 0.635535 0.092 Uiso 1 1 calc R U . . .
C025 C -0.6224(3) 0.8077(4) 0.6951(2) 0.0723(18) Uani 1 1 d . . . . .
C026 C -0.2703(3) 0.8471(4) 1.0525(2) 0.080(2) Uani 1 1 d . . . . .
H026 H -0.254998 0.806946 1.058227 0.096 Uiso 1 1 calc R U . . .
C027 C -0.0857(7) 0.7401(5) 0.9488(5) 0.055(3) Uani 0.596(7) 1 d D . P C 1
C028 C -0.3213(4) 0.8626(4) 1.0053(3) 0.079(2) Uani 1 1 d . . . . .
C029 C -0.2161(4) 0.5886(3) 0.7336(3) 0.081(2) Uani 1 1 d . . . . .
H02A H -0.198757 0.568479 0.769695 0.122 Uiso 1 1 calc R U . . .
H02B H -0.259370 0.570971 0.710761 0.122 Uiso 1 1 calc R U . . .
H02C H -0.222141 0.631213 0.739049 0.122 Uiso 1 1 calc R U . . .
C02A C -0.4292(4) 0.7760(5) 1.0222(3) 0.092(3) Uani 1 1 d . . . . .
H02D H -0.438272 0.817514 1.022140 0.110 Uiso 1 1 calc R U . . .
C02B C -0.3747(9) 0.8191(7) 0.6944(7) 0.059(4) Uani 0.553(6) 1 d D U P B 4
H02E H -0.359922 0.858952 0.693543 0.071 Uiso 0.553(6) 1 calc R U P B 4
C02C C -0.4346(3) 0.8365(3) 0.9005(2) 0.0670(16) Uani 1 1 d . . . . .
H02F H -0.469661 0.843931 0.915855 0.080 Uiso 1 1 calc R U . . .
H02G H -0.423146 0.875039 0.887543 0.080 Uiso 1 1 calc R U . . .
C02D C -0.0205(6) 0.6888(7) 0.8990(5) 0.053(3) Uani 0.596(7) 1 d D . P C 1
H02Q H -0.028236 0.651708 0.913317 0.063 Uiso 0.596(7) 1 calc R U P C 1
C02E C 0.0923(5) 0.7712(5) 1.0460(4) 0.043(2) Uani 0.596(7) 1 d D . P C 1
C02F C 0.4340(4) 0.7029(4) 0.9170(3) 0.084(2) Uani 1 1 d . . . . .
H02R H 0.463755 0.713343 0.899028 0.101 Uiso 1 1 calc R U . . .
C02G C 0.1186(4) 0.7239(5) 0.7341(2) 0.090(3) Uani 1 1 d . . . . .
C02H C -0.1554(4) 0.5161(3) 0.7031(3) 0.080(2) Uani 1 1 d . . . . .
H02H H -0.124516 0.509735 0.683781 0.119 Uiso 1 1 calc R U . . .
H02I H -0.197808 0.495535 0.683074 0.119 Uiso 1 1 calc R U . . .
H02J H -0.135470 0.500124 0.740816 0.119 Uiso 1 1 calc R U . . .
C02I C -0.0429(5) 0.8930(6) 0.6235(3) 0.107(4) Uani 1 1 d . . . . .
H02T H -0.070569 0.915164 0.592125 0.128 Uiso 1 1 calc R U . . .
C02J C -0.4030(3) 0.6552(5) 1.0241(3) 0.085(2) Uani 1 1 d . . . . .
H02K H -0.393896 0.613626 1.025208 0.102 Uiso 1 1 calc R U . . .
C02K C -0.1208(11) 0.9166(15) 0.7324(10) 0.058(5) Uani 0.447(6) 1 d D . P B 3
H02L H -0.104168 0.935580 0.769513 0.070 Uiso 0.447(6) 1 calc R U P B 3
H02M H -0.086705 0.922604 0.715738 0.070 Uiso 0.447(6) 1 calc R U P B 3
C02L C -0.6088(4) 0.7094(4) 0.7669(3) 0.084(2) Uani 1 1 d . . . . .
C02M C -0.1492(11) 0.6022(12) 0.9948(8) 0.094(9) Uani 0.596(7) 1 d D . P C 1
H02X H -0.189629 0.582165 0.973754 0.113 Uiso 0.596(7) 1 calc R U P C 1
C02N C -0.3603(8) 0.7124(7) 0.6894(7) 0.063(4) Uani 0.553(6) 1 d D U P B 4
H02N H -0.337642 0.679600 0.681039 0.076 Uiso 0.553(6) 1 calc R U P B 4
C02O C 0.4496(4) 0.8563(5) 1.1067(3) 0.106(3) Uani 1 1 d . . . . .
H02Y H 0.471672 0.844762 1.144323 0.127 Uiso 1 1 calc R U . . .
C02P C -0.2049(19) 0.599(2) 0.6440(8) 0.111(15) Uani 0.447(6) 1 d D . P B 3
H02O H -0.250792 0.581934 0.628655 0.133 Uiso 0.447(6) 1 calc R U P B 3
H02P H -0.179720 0.585791 0.620848 0.133 Uiso 0.447(6) 1 calc R U P B 3
C02Q C -0.0208(4) 0.8044(5) 0.6782(3) 0.099(3) Uani 1 1 d . . . . .
H02Z H -0.034086 0.765009 0.683230 0.119 Uiso 1 1 calc R U . . .
C02R C 0.1214(6) 0.8245(5) 1.0376(5) 0.047(3) Uani 0.596(7) 1 d D . P C 1
H02 H 0.105470 0.862324 1.043972 0.057 Uiso 0.596(7) 1 calc R U P C 1
C02S C -0.4396(4) 0.6797(7) 1.0533(3) 0.109(4) Uani 1 1 d . . . . .
H02S H -0.455216 0.654099 1.075005 0.131 Uiso 1 1 calc R U . . .
C02T C 0.0552(4) 0.8817(5) 0.7061(3) 0.088(2) Uani 1 1 d . . . . .
H4 H 0.096280 0.897744 0.731073 0.106 Uiso 1 1 calc R U . . .
C02U C -0.6636(4) 0.7239(5) 0.7800(4) 0.096(3) Uani 1 1 d . . . . .
H02U H -0.675631 0.764703 0.780644 0.116 Uiso 1 1 calc R U . . .
C02V C -0.6995(5) 0.8112(6) 0.6013(3) 0.105(3) Uani 1 1 d . . . . .
H02V H -0.716680 0.793501 0.565505 0.126 Uiso 1 1 calc R U . . .
C02W C -0.4534(4) 0.7378(7) 1.0517(3) 0.110(4) Uani 1 1 d . . . . .
H02W H -0.479928 0.752775 1.070936 0.132 Uiso 1 1 calc R U . . .
C02X C 0.3948(4) 0.8205(4) 1.0712(3) 0.094(3) Uani 1 1 d . . . . .
H5 H 0.379854 0.786051 1.084628 0.113 Uiso 1 1 calc R U . . .
C02Y C 0.1694(5) 0.7045(7) 0.6675(3) 0.110(4) Uani 1 1 d . . . . .
H6 H 0.189927 0.718055 0.642987 0.133 Uiso 1 1 calc R U . . .
C02Z C -0.0272(4) 0.5801(4) 1.0171(4) 0.087(2) Uani 1 1 d . . . . .
H7 H -0.041322 0.568677 0.978006 0.130 Uiso 1 1 calc R U . . .
HD H 0.009492 0.554091 1.039600 0.130 Uiso 1 1 calc R U . . .
HE H -0.011866 0.621719 1.021610 0.130 Uiso 1 1 calc R U . . .
C030 C -0.0677(13) 0.5892(8) 1.0948(5) 0.081(6) Uani 0.596(7) 1 d D . P C 1
H03K H -0.057660 0.631955 1.100387 0.121 Uiso 0.596(7) 1 calc R U P C 1
H03L H -0.028458 0.566086 1.117797 0.121 Uiso 0.596(7) 1 calc R U P C 1
H03M H -0.105888 0.579564 1.105167 0.121 Uiso 0.596(7) 1 calc R U P C 1
C031 C 0.1113(4) 0.6642(4) 0.7412(3) 0.087(2) Uani 1 1 d . . . . .
H031 H 0.093654 0.650717 0.767678 0.104 Uiso 1 1 calc R U . . .
C032 C -0.3433(7) 0.7705(7) 0.6815(6) 0.057(3) Uani 0.553(6) 1 d D U P B 4
C033 C -0.2396(5) 0.8909(7) 1.0935(3) 0.112(4) Uani 1 1 d . . . . .
H033 H -0.203703 0.879483 1.126459 0.135 Uiso 1 1 calc R U . . .
C034 C -0.1837(5) 1.0100(4) 0.6884(4) 0.091(3) Uani 1 1 d . . . . .
H03A H -0.148403 1.019069 0.674236 0.137 Uiso 1 1 calc R U . . .
H03B H -0.173803 1.030238 0.724001 0.137 Uiso 1 1 calc R U . . .
H03C H -0.226966 1.023807 0.661866 0.137 Uiso 1 1 calc R U . . .
C035 C 0.1495(5) 0.7434(6) 0.6974(3) 0.111(4) Uani 1 1 d . . . . .
H035 H 0.156246 0.784970 0.694017 0.133 Uiso 1 1 calc R U . . .
C037 C 0.1301(4) 0.6236(6) 0.7095(4) 0.107(3) Uani 1 1 d . . . . .
H037 H 0.123124 0.582089 0.712634 0.128 Uiso 1 1 calc R U . . .
C03A C -0.0601(5) 0.8388(8) 0.6326(3) 0.134(5) Uani 1 1 d . . . . .
H03N H -0.100793 0.822322 0.607339 0.161 Uiso 1 1 calc R U . . .
C03C C -0.1002(5) 0.5066(4) 1.0313(5) 0.105(3) Uani 1 1 d . . . . .
H03O H -0.141625 0.499846 1.038010 0.157 Uiso 1 1 calc R U . . .
H03Q H -0.063198 0.485142 1.059213 0.157 Uiso 1 1 calc R U . . .
H03R H -0.105901 0.492102 0.994302 0.157 Uiso 1 1 calc R U . . .
C03D C -0.5917(6) 0.6530(5) 0.7667(5) 0.118(3) Uani 1 1 d . . . . .
H03D H -0.556255 0.643092 0.754759 0.142 Uiso 1 1 calc R U . . .
C03E C 0.1594(6) 0.6441(8) 0.6729(3) 0.132(5) Uani 1 1 d . . . . .
H03S H 0.172579 0.616080 0.651434 0.158 Uiso 1 1 calc R U . . .
C03G C -0.7266(5) 0.8627(6) 0.6100(4) 0.120(4) Uani 1 1 d . . . . .
H03G H -0.761228 0.881611 0.580264 0.143 Uiso 1 1 calc R U . . .
C03H C -0.7000(5) 0.6816(7) 0.7919(4) 0.117(4) Uani 1 1 d . . . . .
H03H H -0.737065 0.691735 0.801607 0.141 Uiso 1 1 calc R U . . .
C03I C -0.6492(4) 0.8604(5) 0.7055(3) 0.108(3) Uani 1 1 d . . . . .
H03I H -0.630823 0.877848 0.741302 0.129 Uiso 1 1 calc R U . . .
C03J C -0.6817(8) 0.6213(8) 0.7895(6) 0.148(5) Uani 1 1 d . . . . .
H03J H -0.709941 0.589877 0.792361 0.177 Uiso 1 1 calc R U . . .
C03K C -0.1344(4) 0.6747(4) 0.9951(3) 0.0465(19) Uani 0.596(7) 1 d D . P C 1
H03T H -0.145952 0.704611 1.015813 0.056 Uiso 0.596(7) 1 calc R U P C 1
C03L C 0.4701(6) 0.9041(5) 1.0888(5) 0.123(4) Uani 1 1 d . . . . .
H03W H 0.502305 0.929703 1.114188 0.148 Uiso 1 1 calc R U . . .
C03M C 0.3909(5) 0.8835(5) 0.9968(4) 0.112(3) Uani 1 1 d . . . . .
H03Y H 0.373186 0.892525 0.958292 0.134 Uiso 1 1 calc R U . . .
C03N C 0.0160(5) 0.9172(6) 0.6601(3) 0.116(4) Uani 1 1 d . . . . .
H03Z H 0.029792 0.956296 0.654803 0.139 Uiso 1 1 calc R U . . .
C03O C -0.1209(5) 0.6797(5) 0.7411(3) 0.050(2) Uani 0.553(6) 1 d D . P B 4
H03E H -0.079499 0.704143 0.753535 0.060 Uiso 0.553(6) 1 calc R U P B 4
H03F H -0.149754 0.694323 0.703871 0.060 Uiso 0.553(6) 1 calc R U P B 4
C03P C -0.2584(6) 0.9438(7) 1.0876(6) 0.145(6) Uani 1 1 d . . . . .
H03P H -0.238307 0.970879 1.117332 0.174 Uiso 1 1 calc R U . . .
O03S O -0.1054(4) 0.7826(4) 0.9647(3) 0.0458(18) Uani 0.596(7) 1 d D . P C 1
C03U C -0.6227(11) 0.6091(7) 0.7830(8) 0.204(9) Uani 1 1 d . . . . .
H03U H -0.604031 0.570066 0.789819 0.244 Uiso 1 1 calc R U . . .
C03V C -0.7034(6) 0.8887(6) 0.6636(4) 0.140(5) Uani 1 1 d . . . . .
H03V H -0.723475 0.923779 0.671145 0.168 Uiso 1 1 calc R U . . .
C03X C -0.3401(7) 0.9209(6) 0.9990(6) 0.185(8) Uani 1 1 d . . . . .
H03X H -0.376237 0.933461 0.966644 0.222 Uiso 1 1 calc R U . . .
C03Y C 0.4454(6) 0.9170(5) 1.0342(5) 0.132(4) Uani 1 1 d . . . . .
H03 H 0.464408 0.948649 1.020583 0.159 Uiso 1 1 calc R U . . .
C040 C -0.3050(6) 0.9639(7) 1.0418(6) 0.175(8) Uani 1 1 d . . . . .
H040 H -0.315371 1.005276 1.036874 0.210 Uiso 1 1 calc R U . . .
O1 O 0.0193(3) 0.8293(3) 1.0745(3) 0.0458(15) Uani 0.596(7) 1 d D . P C 1
C2 C -0.2852(7) 0.7749(8) 0.6608(6) 0.051(3) Uani 0.553(6) 1 d D . P B 4
O3 O 0.0060(4) 0.7272(3) 1.0733(3) 0.0481(17) Uani 0.596(7) 1 d D . P C 1
O1AA O -0.2738(4) 0.8353(4) 0.6551(3) 0.0571(19) Uani 0.553(6) 1 d D . P B 4
O5 O -0.2526(5) 0.7348(5) 0.6508(4) 0.066(3) Uani 0.553(6) 1 d D . P B 4
C6 C 0.0343(6) 0.7721(5) 1.0664(4) 0.047(3) Uani 0.596(7) 1 d D . P C 1
C0AA C -0.0397(4) 0.8346(4) 1.0879(3) 0.0448(19) Uani 0.596(7) 1 d D . P C 1
H0AA H -0.033441 0.813486 1.122978 0.054 Uiso 0.596(7) 1 calc R U P C 1
H0AB H -0.079270 0.817589 1.058025 0.054 Uiso 0.596(7) 1 calc R U P C 1
C11 C -0.2157(5) 0.8480(5) 0.6435(4) 0.059(3) Uani 0.553(6) 1 d D . P B 4
H11A H -0.217994 0.830176 0.607976 0.071 Uiso 0.553(6) 1 calc R U P B 4
H11B H -0.174114 0.834719 0.673746 0.071 Uiso 0.553(6) 1 calc R U P B 4
O3A O 0.0060(7) 0.7832(11) 1.0701(6) 0.109(9) Uani 0.404(7) 1 d D . P C 2
C6A C 0.0322(10) 0.7384(9) 1.0608(9) 0.086(9) Uani 0.404(7) 1 d D . P C 2
O1A O 0.0158(6) 0.6808(6) 1.0657(5) 0.079(4) Uani 0.404(7) 1 d D . P C 2
C1 C 0.0898(9) 0.7420(8) 1.0403(8) 0.070(7) Uani 0.404(7) 1 d D U P C 2
C3 C 0.1172(10) 0.7982(8) 1.0355(8) 0.056(5) Uani 0.404(7) 1 d D U P C 2
H3A H 0.099041 0.834224 1.043314 0.067 Uiso 0.404(7) 1 calc R U P C 2
C4 C 0.1705(14) 0.7990(8) 1.0193(14) 0.052(6) Uani 0.404(7) 1 d D U P C 2
C0 C 0.1975(12) 0.7460(12) 1.0052(15) 0.066(9) Uani 0.404(7) 1 d D U P C 2
C5 C 0.1684(12) 0.6910(8) 1.0118(9) 0.064(6) Uani 0.404(7) 1 d D U P C 2
C7 C 0.1177(12) 0.6870(9) 1.0318(11) 0.076(7) Uani 0.404(7) 1 d D U P C 2
H7A H 0.102074 0.649628 1.039546 0.091 Uiso 0.404(7) 1 calc R U P C 2
Cl5A Cl 0.2068(6) 0.6260(5) 1.0036(5) 0.089(3) Uani 0.404(7) 1 d D . P C 2
Cl4A Cl 0.2001(8) 0.8686(5) 1.0076(6) 0.074(3) Uani 0.404(7) 1 d D . P C 2
C0AB C -0.0436(8) 0.6725(13) 1.0787(9) 0.120(10) Uani 0.404(7) 1 d D . P C 2
H0AC H -0.082652 0.689168 1.048107 0.144 Uiso 0.404(7) 1 calc R U P C 2
H0AD H -0.038196 0.695558 1.112619 0.144 Uiso 0.404(7) 1 calc R U P C 2
C8 C -0.1379(7) 0.8397(8) 0.9969(5) 0.064(4) Uani 0.404(7) 1 d D . P C 2
H8A H -0.110774 0.822598 1.033506 0.077 Uiso 0.404(7) 1 calc R U P C 2
H8B H -0.182529 0.820421 0.983506 0.077 Uiso 0.404(7) 1 calc R U P C 2
O00W O -0.1053(6) 0.8290(7) 0.9582(4) 0.074(4) Uani 0.404(7) 1 d D . P C 2
C23 C -0.0944(10) 0.7720(9) 0.9459(8) 0.090(14) Uani 0.404(7) 1 d D . P C 2
O03T O -0.1147(7) 0.7311(8) 0.9639(4) 0.084(5) Uani 0.404(7) 1 d D . P C 2
C27 C -0.0538(11) 0.7688(8) 0.9105(8) 0.058(6) Uani 0.404(7) 1 d D . P C 2
C12 C -0.0347(12) 0.7141(11) 0.8984(12) 0.077(10) Uani 0.404(7) 1 d D . P C 2
H12 H -0.047384 0.678627 0.912091 0.093 Uiso 0.404(7) 1 calc R U P C 2
C13 C 0.0050(12) 0.7113(8) 0.8649(9) 0.079(10) Uani 0.404(7) 1 d D . P C 2
Cl6A Cl 0.0335(5) 0.6414(4) 0.8531(5) 0.131(5) Uani 0.404(7) 1 d D . P C 2
C14 C 0.0185(17) 0.7584(17) 0.8358(12) 0.081(15) Uani 0.404(7) 1 d D . P C 2
C15 C -0.0013(11) 0.8159(8) 0.8542(8) 0.057(6) Uani 0.404(7) 1 d D . P C 2
C16 C -0.0313(19) 0.8195(11) 0.8916(14) 0.066(9) Uani 0.404(7) 1 d D . P C 2
H16 H -0.037106 0.857598 0.905355 0.080 Uiso 0.404(7) 1 calc R U P C 2
Cl7A Cl 0.0231(7) 0.8838(5) 0.8353(5) 0.077(3) Uani 0.404(7) 1 d D . P C 2
N00Q N 0.0541(3) 0.7442(3) 0.8038(2) 0.0761(16) Uani 1 1 d D . . . .
O0 O -0.1633(4) 0.8367(4) 0.7794(3) 0.050(2) Uani 0.447(6) 1 d D . P B 3
C17 C -0.1322(7) 0.8440(6) 0.7387(5) 0.058(3) Uani 0.447(6) 1 d D . P B 3
H17A H -0.161575 0.827169 0.702616 0.069 Uiso 0.447(6) 1 calc R U P B 3
H17B H -0.088709 0.822795 0.751107 0.069 Uiso 0.447(6) 1 calc R U P B 3
C18 C -0.1759(8) 0.7812(10) 0.7896(6) 0.057(4) Uani 0.447(6) 1 d D . P B 3
O2 O -0.1580(7) 0.7370(8) 0.7715(5) 0.055(4) Uani 0.447(6) 1 d D . P B 3
Cl1A Cl -0.2961(2) 0.8954(2) 0.8982(2) 0.0542(10) Uani 0.447(6) 1 d . . P B 3
ClA Cl -0.2919(8) 0.6462(8) 0.8994(6) 0.057(2) Uani 0.553(6) 1 d . . P B 4
C00T C -0.2820(9) 0.7612(9) 0.8965(7) 0.036(3) Uani 0.553(6) 1 d D . P B 4
C00X C -0.2651(9) 0.8133(6) 0.8685(5) 0.040(3) Uani 0.553(6) 1 d D . P B 4
C19 C -0.2678(14) 0.7073(8) 0.8775(10) 0.044(4) Uani 0.553(6) 1 d D . P B 4
C1A C -0.2252(7) 0.8076(7) 0.8351(5) 0.043(3) Uani 0.553(6) 1 d D . P B 4
H1A H -0.209299 0.842030 0.822378 0.052 Uiso 0.553(6) 1 calc R U P B 4
C01T C -0.2103(8) 0.7510(5) 0.8217(5) 0.042(3) Uani 0.553(6) 1 d D . P B 4
C1B C -0.2359(10) 0.7019(7) 0.8420(8) 0.049(3) Uani 0.553(6) 1 d D . P B 4
H1B H -0.230139 0.663006 0.829864 0.059 Uiso 0.553(6) 1 calc R U P B 4
Cl1B Cl -0.2820(2) 0.88512(19) 0.88409(16) 0.0558(9) Uani 0.553(6) 1 d . . P B
4
O5A O -0.2628(7) 0.7852(8) 0.6550(6) 0.068(6) Uani 0.447(6) 1 d D . P B 3
C2A C -0.2863(9) 0.7397(10) 0.6657(6) 0.064(5) Uani 0.447(6) 1 d D . P B 3
O1AB O -0.2664(4) 0.6846(4) 0.6617(3) 0.054(2) Uani 0.447(6) 1 d D . P B 3
C11A C -0.2060(6) 0.6814(7) 0.6501(5) 0.060(4) Uani 0.447(6) 1 d D . P B 3
H11C H -0.166353 0.696846 0.681023 0.073 Uiso 0.447(6) 1 calc R U P B 3
H11D H -0.210353 0.701898 0.615182 0.073 Uiso 0.447(6) 1 calc R U P B 3
C20 C -0.3443(8) 0.7410(9) 0.6868(8) 0.054(5) Uani 0.447(6) 1 d D U P B 3
C1C C -0.3716(9) 0.7962(8) 0.6919(8) 0.048(4) Uani 0.447(6) 1 d D U P B 3
H1C H -0.357300 0.832521 0.680857 0.058 Uiso 0.447(6) 1 calc R U P B 3
C1D C -0.4215(14) 0.7943(7) 0.7143(17) 0.051(6) Uani 0.447(6) 1 d D U P B 3
C1E C -0.4164(8) 0.6855(7) 0.7193(9) 0.056(5) Uani 0.447(6) 1 d D U P B 3
C1F C -0.3651(7) 0.6872(8) 0.6998(6) 0.049(4) Uani 0.447(6) 1 d D U P B 3
H1F H -0.344213 0.651210 0.695424 0.059 Uiso 0.447(6) 1 calc R U P B 3
Cl2A Cl -0.4444(3) 0.6166(3) 0.7348(2) 0.0622(14) Uani 0.447(6) 1 d D . P B 3
Cl3A Cl -0.4555(9) 0.8636(6) 0.7217(8) 0.0578(18) Uani 0.447(6) 1 d D . P B 3
C00V C -0.4484(14) 0.7415(7) 0.7236(17) 0.053(6) Uani 0.447(6) 1 d D U P B 3
O4 O 0.0051(5) 0.4864(4) 0.6993(5) 0.166(4) Uani 1 1 d D . . . .
H4A H 0.034184 0.486069 0.684879 0.249 Uiso 1 1 calc R U . . .
C22 C 0.0375(6) 0.4999(5) 0.7588(7) 0.173(8) Uani 1 1 d D . . . .
H22A H 0.068716 0.533285 0.764061 0.259 Uiso 1 1 calc R U . . .
H22B H 0.062060 0.464635 0.778422 0.259 Uiso 1 1 calc R U . . .
H22C H 0.003195 0.510689 0.773614 0.259 Uiso 1 1 calc R U . . .
O6 O 0.2539(10) 0.5229(6) 0.8829(5) 0.234(7) Uani 1 1 d D U . . .
H6A H 0.263559 0.516034 0.854999 0.352 Uiso 1 1 calc R U . . .
C21 C 0.2100(7) 0.5709(6) 0.8719(5) 0.139(4) Uani 1 1 d D U . . .
H21A H 0.180302 0.570369 0.832774 0.209 Uiso 1 1 calc R U . . .
H21B H 0.235539 0.608318 0.880204 0.209 Uiso 1 1 calc R U . . .
H21C H 0.183107 0.567975 0.895114 0.209 Uiso 1 1 calc R U . . .
O8 O 0.3868(6) 0.4924(6) 0.6762(4) 0.175(5) Uani 1 1 d D . . . .
H8 H 0.380755 0.455260 0.675896 0.263 Uiso 1 1 calc R U . . .
C25 C 0.4494(9) 0.5055(8) 0.7116(6) 0.182(8) Uani 1 1 d D . . . .
H25A H 0.477446 0.515445 0.690510 0.273 Uiso 1 1 calc R U . . .
H25B H 0.468399 0.470927 0.735383 0.273 Uiso 1 1 calc R U . . .
H25C H 0.447765 0.539713 0.734601 0.273 Uiso 1 1 calc R U . . .
O23 O 0.3687(11) 0.4815(11) 0.9028(9) 0.163(6) Uani 0.3734(13) 1 d D U P A -1
C10 C 0.3532(16) 0.4830(14) 0.8454(10) 0.136(7) Uani 0.3734(13) 1 d D U P A -1
H10A H 0.396831 0.477613 0.841278 0.163 Uiso 0.3734(13) 1 calc R U P A -1
H10B H 0.339692 0.524777 0.834500 0.163 Uiso 0.3734(13) 1 calc R U P A -1
C9 C 0.4949(11) 0.4969(10) 0.9723(11) 0.110(7) Uani 0.3734(13) 1 d D U P A -1
H9A H 0.519578 0.466626 0.999487 0.165 Uiso 0.3734(13) 1 calc R U P A -1
H9B H 0.518323 0.504956 0.947154 0.165 Uiso 0.3734(13) 1 calc R U P A -1
H9C H 0.492137 0.533805 0.991702 0.165 Uiso 0.3734(13) 1 calc R U P A -1
C26 C 0.4294(13) 0.4758(15) 0.9416(12) 0.151(7) Uani 0.3734(13) 1 d D U P A -1
H26A H 0.441557 0.437024 0.929590 0.181 Uiso 0.3734(13) 1 calc R U P A -1
H26B H 0.416061 0.465112 0.972964 0.181 Uiso 0.3734(13) 1 calc R U P A -1
I1 I 0.2969(6) 0.4640(4) 0.7245(4) 0.316(5) Uani 0.253(3) 1 d D U P A 5
O7 O 0.1698(7) 0.4296(8) 0.6668(6) 0.064(4) Uiso 0.253(3) 1 d D . P A 5
H7B H 0.183906 0.394275 0.671209 0.096 Uiso 0.253(3) 1 calc R U P A 5
C24 C 0.1061(7) 0.4321(9) 0.6222(8) 0.037(4) Uiso 0.253(3) 1 d D . P A 5
H24A H 0.080198 0.396293 0.622862 0.056 Uiso 0.253(3) 1 calc R U P A 5
H24B H 0.112745 0.433937 0.586898 0.056 Uiso 0.253(3) 1 calc R U P A 5
H24C H 0.081775 0.467700 0.626137 0.056 Uiso 0.253(3) 1 calc R U P A 5
C38 C 0.3047(18) 0.4458(18) 0.8000(11) 0.171(10) Uani 0.3734(13) 1 d D U P A -1
H38A H 0.305978 0.458133 0.764262 0.257 Uiso 0.3734(13) 1 calc R U P A -1
H38B H 0.317276 0.403542 0.806528 0.257 Uiso 0.3734(13) 1 calc R U P A -1
H38C H 0.259356 0.451351 0.799658 0.257 Uiso 0.3734(13) 1 calc R U P A -1
C28 C -0.1459(7) 0.9113(11) 1.0024(7) 0.038(6) Uani 0.404(7) 1 d D . P C 2
H28A H -0.159572 0.930633 0.965557 0.046 Uiso 0.404(7) 1 calc R U P C 2
H28B H -0.180124 0.919956 1.018340 0.046 Uiso 0.404(7) 1 calc R U P C 2
C29 C -0.0540(12) 0.9029(8) 1.0947(6) 0.040(6) Uani 0.404(7) 1 d D . P C 2
H29A H -0.086540 0.908803 1.112445 0.060 Uiso 0.404(7) 1 calc R U P C 2
H29B H -0.010470 0.919147 1.118434 0.060 Uiso 0.404(7) 1 calc R U P C 2
H29C H -0.049484 0.860072 1.088922 0.060 Uiso 0.404(7) 1 calc R U P C 2
C30 C -0.1417(11) 0.6143(15) 0.9993(8) 0.066(10) Uani 0.404(7) 1 d D . P C 2
H30A H -0.127333 0.656147 1.005222 0.099 Uiso 0.404(7) 1 calc R U P C 2
H30B H -0.180795 0.608618 1.009549 0.099 Uiso 0.404(7) 1 calc R U P C 2
H30C H -0.153577 0.603994 0.960167 0.099 Uiso 0.404(7) 1 calc R U P C 2
C31 C -0.0582(14) 0.6087(10) 1.0877(7) 0.075(9) Uani 0.404(7) 1 d D . P C 2
H31A H -0.016626 0.589571 1.113192 0.090 Uiso 0.404(7) 1 calc R U P C 2
H31B H -0.091565 0.607631 1.105625 0.090 Uiso 0.404(7) 1 calc R U P C 2
C32 C -0.1953(11) 0.6050(11) 0.6462(5) 0.068(6) Uani 0.553(6) 1 d D . P B 4
H32A H -0.200616 0.648448 0.646808 0.101 Uiso 0.553(6) 1 calc R U P B 4
H32B H -0.238895 0.586571 0.625615 0.101 Uiso 0.553(6) 1 calc R U P B 4
H32C H -0.163918 0.595273 0.628104 0.101 Uiso 0.553(6) 1 calc R U P B 4
C33 C -0.1000(12) 0.6098(17) 0.7348(11) 0.078(9) Uani 0.553(6) 1 d D . P B 4
H33A H -0.071761 0.607084 0.712234 0.094 Uiso 0.553(6) 1 calc R U P B 4
H33B H -0.075952 0.591250 0.771449 0.094 Uiso 0.553(6) 1 calc R U P B 4
C34 C -0.2217(13) 0.9137(12) 0.6404(7) 0.086(9) Uani 0.553(6) 1 d D . P B 4
H34A H -0.269841 0.924476 0.626092 0.104 Uiso 0.553(6) 1 calc R U P B 4
H34B H -0.202636 0.928514 0.613500 0.104 Uiso 0.553(6) 1 calc R U P B 4
C35 C -0.1137(10) 0.927(2) 0.7259(12) 0.123(15) Uani 0.553(6) 1 d D . P B 4
H35A H -0.111791 0.887515 0.741785 0.184 Uiso 0.553(6) 1 calc R U P B 4
H35B H -0.091422 0.956119 0.755537 0.184 Uiso 0.553(6) 1 calc R U P B 4
H35C H -0.090940 0.927024 0.699466 0.184 Uiso 0.553(6) 1 calc R U P B 4


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cl1 C00W 1.79(3) . ?
P006 N00J 1.566(6) . ?
P006 C013 1.815(5) . ?
P006 C01E 1.809(7) . ?
P006 C01Y 1.847(7) . ?
Cl5 C01M 1.719(14) . ?
Cl3 C01F 1.736(14) . ?
P009 N00H 1.573(5) . ?
P009 C01C 1.797(8) . ?
P009 C028 1.823(7) . ?
P009 C02C 1.819(6) . ?
Cl6 C01A 1.749(14) . ?
P00B N00M 1.547(6) . ?
P00B C017 1.796(6) . ?
P00B C025 1.811(7) . ?
P00B C02L 1.835(9) . ?
P00C C01H 1.814(7) . ?
P00C C01Q 1.821(8) . ?
P00C C02G 1.840(8) . ?
P00C N00Q 1.557(7) . ?
Cl4 C01G 1.750(13) . ?
Cl2 C01W 1.740(16) . ?
Cl7 C01U 1.734(13) . ?
N00H C00S 1.340(13) . ?
N00H C00T 1.361(11) . ?
N00I C00Z 1.529(13) . ?
N00I C01D 1.462(14) . ?
N00I C01I 1.494(8) . ?
N00I C01J 1.502(8) . ?
N00I C28 1.518(12) . ?
N00I C29 1.485(11) . ?
N00J H00J 0.8800 . ?
N00J H00A 0.8800 . ?
N00J C015 1.385(12) . ?
N00J C0 1.381(16) . ?
N00L C014 1.534(12) . ?
N00L C01Z 1.494(9) . ?
N00L C02K 1.520(14) . ?
N00L C034 1.457(10) . ?
N00L C34 1.539(14) . ?
N00L C35 1.518(15) . ?
N00M C00U 1.408(13) . ?
N00M C00V 1.366(14) . ?
N00N C01V 1.515(16) . ?
N00N C029 1.481(9) . ?
N00N C02H 1.488(9) . ?
N00N C02P 1.548(15) . ?
N00N C32 1.527(12) . ?
N00N C33 1.517(13) . ?
C00R O010 1.223(16) . ?
C00R O012 1.344(19) . ?
C00R C01T 1.52(2) . ?
C00S C00W 1.48(2) . ?
C00S C018 1.39(3) . ?
N00T C02M 1.535(13) . ?
N00T C02Z 1.478(10) . ?
N00T C030 1.492(12) . ?
N00T C03C 1.539(10) . ?
N00T C30 1.533(16) . ?
N00T C31 1.487(16) . ?
C00U C01F 1.377(15) . ?
C00U C01W 1.451(15) . ?
O00V C027 1.344(13) . ?
O00V C03K 1.461(9) . ?
C00W C01P 1.43(2) . ?
C00Z H00B 0.9800 . ?
C00Z H00C 0.9800 . ?
C00Z H00D 0.9800 . ?
C011 H01A 0.9900 . ?
C011 H01B 0.9900 . ?
C011 C017 1.551(7) . ?
C011 C02C 1.523(8) . ?
O012 C03O 1.458(10) . ?
C013 H01O 0.9900 . ?
C013 H01Q 0.9900 . ?
C013 C016 1.552(8) . ?
C014 H01C 0.9800 . ?
C014 H01D 0.9800 . ?
C014 H01E 0.9800 . ?
C015 C01G 1.43(2) . ?
C015 C01M 1.42(2) . ?
C016 H01R 0.9900 . ?
C016 H01S 0.9900 . ?
C016 C01H 1.521(8) . ?
C017 H01F 0.9900 . ?
C017 H01G 0.9900 . ?
C018 C021 1.34(2) . ?
C018 Cl1A 1.706(18) . ?
C019 C01A 1.37(3) . ?
C019 C01U 1.49(3) . ?
C019 N00Q 1.335(11) . ?
C01A C01L 1.43(2) . ?
C01B H01T 0.9500 . ?
C01B C01E 1.392(10) . ?
C01B C01N 1.395(10) . ?
C01C C01K 1.368(11) . ?
C01C C02A 1.383(9) . ?
C01D H01U 0.9900 . ?
C01D H01V 0.9900 . ?
C01D C0AA 1.59(3) . ?
C01E C01R 1.399(9) . ?
C01F C02B 1.405(15) . ?
C01G C01O 1.34(2) . ?
C01H H01W 0.9900 . ?
C01H H01X 0.9900 . ?
C01I H01Y 0.9800 . ?
C01I H 0.9800 . ?
C01I HA 0.9800 . ?
C01J H01Z 0.9800 . ?
C01J HB 0.9800 . ?
C01J HC 0.9800 . ?
C01K H01K 0.9500 . ?
C01K C02J 1.419(10) . ?
C01L H01 0.9500 . ?
C01L C01X 1.36(2) . ?
C01M C02R 1.398(19) . ?
C01N H1 0.9500 . ?
C01N C020 1.398(11) . ?
C01O H2 0.9500 . ?
C01O C02E 1.429(17) . ?
C01P H01P 0.9500 . ?
C01P C01S 1.360(18) . ?
C01Q C02Q 1.389(11) . ?
C01Q C02T 1.294(13) . ?
C01R H3 0.9500 . ?
C01R C02F 1.389(11) . ?
C01S C021 1.417(15) . ?
C01S C18 1.45(2) . ?
C01U C02D 1.34(2) . ?
C01V H01H 0.9800 . ?
C01V H01I 0.9800 . ?
C01V H01J 0.9800 . ?
C01W C02N 1.384(18) . ?
C01X C027 1.490(13) . ?
C01X C02D 1.396(18) . ?
C01Y C02X 1.368(10) . ?
C01Y C03M 1.350(13) . ?
C01Z H01L 0.9800 . ?
C01Z H01M 0.9800 . ?
C01Z H01N 0.9800 . ?
C020 H020 0.9500 . ?
C020 C02F 1.362(12) . ?
C021 H021 0.9500 . ?
C022 H022 0.9500 . ?
C022 C025 1.368(9) . ?
C022 C02V 1.385(12) . ?
C025 C03I 1.382(12) . ?
C026 H026 0.9500 . ?
C026 C028 1.351(10) . ?
C026 C033 1.417(12) . ?
C027 O03S 1.176(14) . ?
C028 C03X 1.357(14) . ?
C029 H02A 0.9800 . ?
C029 H02B 0.9800 . ?
C029 H02C 0.9800 . ?
C02A H02D 0.9500 . ?
C02A C02W 1.373(15) . ?
C02B H02E 0.9500 . ?
C02B C032 1.386(17) . ?
C02C H02F 0.9900 . ?
C02C H02G 0.9900 . ?
C02D H02Q 0.9500 . ?
C02E C02R 1.403(14) . ?
C02E C6 1.527(15) . ?
C02F H02R 0.9500 . ?
C02G C031 1.365(13) . ?
C02G C035 1.419(13) . ?
C02H H02H 0.9800 . ?
C02H H02I 0.9800 . ?
C02H H02J 0.9800 . ?
C02I H02T 0.9500 . ?
C02I C03A 1.317(17) . ?
C02I C03N 1.380(16) . ?
C02J H02K 0.9500 . ?
C02J C02S 1.392(13) . ?
C02K H02L 0.9900 . ?
C02K H02M 0.9900 . ?
C02K C17 1.66(4) . ?
C02L C02U 1.382(12) . ?
C02L C03D 1.315(14) . ?
C02M H02X 0.9500 . ?
C02M C03K 1.65(3) . ?
C02N H02N 0.9500 . ?
C02N C032 1.385(18) . ?
C02O H02Y 0.9500 . ?
C02O C02X 1.440(12) . ?
C02O C03L 1.307(16) . ?
C02P H02O 0.9900 . ?
C02P H02P 0.9900 . ?
C02P C11A 1.86(5) . ?
C02Q H02Z 0.9500 . ?
C02Q C03A 1.402(14) . ?
C02R H02 0.9500 . ?
C02S H02S 0.9500 . ?
C02S C02W 1.330(16) . ?
C02T H4 0.9500 . ?
C02T C03N 1.421(11) . ?
C02U H02U 0.9500 . ?
C02U C03H 1.334(14) . ?
C02V H02V 0.9500 . ?
C02V C03G 1.349(15) . ?
C02W H02W 0.9500 . ?
C02X H5 0.9500 . ?
C02Y H6 0.9500 . ?
C02Y C035 1.340(13) . ?
C02Y C03E 1.384(17) . ?
C02Z H7 0.9800 . ?
C02Z HD 0.9800 . ?
C02Z HE 0.9800 . ?
C030 H03K 0.9800 . ?
C030 H03L 0.9800 . ?
C030 H03M 0.9800 . ?
C031 H031 0.9500 . ?
C031 C037 1.383(12) . ?
C032 C2 1.536(18) . ?
C033 H033 0.9500 . ?
C033 C03P 1.241(19) . ?
C034 H03A 0.9800 . ?
C034 H03B 0.9800 . ?
C034 H03C 0.9800 . ?
C035 H035 0.9500 . ?
C037 H037 0.9500 . ?
C037 C03E 1.400(16) . ?
C03A H03N 0.9500 . ?
C03C H03O 0.9800 . ?
C03C H03Q 0.9800 . ?
C03C H03R 0.9800 . ?
C03D H03D 0.9500 . ?
C03D C03U 1.342(17) . ?
C03E H03S 0.9500 . ?
C03G H03G 0.9500 . ?
C03G C03V 1.419(15) . ?
C03H H03H 0.9500 . ?
C03H C03J 1.413(19) . ?
C03I H03I 0.9500 . ?
C03I C03V 1.414(12) . ?
C03J H03J 0.9500 . ?
C03J C03U 1.37(2) . ?
C03K H03T 0.9500 . ?
C03L H03W 0.9500 . ?
C03L C03Y 1.349(16) . ?
C03M H03Y 0.9500 . ?
C03M C03Y 1.426(13) . ?
C03N H03Z 0.9500 . ?
C03O H03E 0.9900 . ?
C03O H03F 0.9900 . ?
C03O C33 1.65(4) . ?
C03P H03P 0.9500 . ?
C03P C040 1.32(2) . ?
C03U H03U 0.9500 . ?
C03V H03V 0.9500 . ?
C03X H03X 0.9500 . ?
C03X C040 1.453(13) . ?
C03Y H03 0.9500 . ?
C040 H040 0.9500 . ?
O1 C6 1.356(12) . ?
O1 C0AA 1.440(10) . ?
C2 O1AA 1.392(19) . ?
C2 O5 1.224(13) . ?
O3 C6 1.222(12) . ?
O1AA C11 1.419(13) . ?
C0AA H0AA 0.9900 . ?
C0AA H0AB 0.9900 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C34 1.48(3) . ?
O3A C6A 1.216(17) . ?
C6A O1A 1.356(16) . ?
C6A C1 1.522(19) . ?
O1A C0AB 1.449(15) . ?
C1 C3 1.42(2) . ?
C1 C7 1.421(18) . ?
C3 H3A 0.9500 . ?
C3 C4 1.36(2) . ?
C4 C0 1.43(2) . ?
C4 Cl4A 1.752(18) . ?
C0 C5 1.42(2) . ?
C5 C7 1.38(2) . ?
C5 Cl5A 1.724(17) . ?
C7 H7A 0.9500 . ?
C0AB H0AC 0.9900 . ?
C0AB H0AD 0.9900 . ?
C0AB C31 1.50(4) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 O00W 1.445(13) . ?
C8 C28 1.62(3) . ?
O00W C23 1.356(17) . ?
C23 O03T 1.183(17) . ?
C23 C27 1.488(18) . ?
C27 C12 1.37(2) . ?
C27 C16 1.39(2) . ?
C12 H12 0.9500 . ?
C12 C13 1.43(3) . ?
C13 Cl6A 1.749(15) . ?
C13 C14 1.39(3) . ?
C14 C15 1.49(3) . ?
C14 N00Q 1.360(15) . ?
C15 C16 1.36(3) . ?
C15 Cl7A 1.738(18) . ?
C16 H16 0.9500 . ?
O0 C17 1.454(12) . ?
O0 C18 1.32(2) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 O2 1.219(15) . ?
ClA C19 1.64(3) . ?
C00T C00X 1.49(2) . ?
C00T C19 1.38(2) . ?
C00X C1A 1.44(2) . ?
C00X Cl1B 1.729(13) . ?
C19 C1B 1.35(2) . ?
C1A H1A 0.9500 . ?
C1A C01T 1.381(15) . ?
C01T C1B 1.416(14) . ?
C1B H1B 0.9500 . ?
O5A C2A 1.214(15) . ?
C2A O1AB 1.32(3) . ?
C2A C20 1.538(19) . ?
O1AB C11A 1.439(13) . ?
C11A H11C 0.9900 . ?
C11A H11D 0.9900 . ?
C20 C1C 1.394(19) . ?
C20 C1F 1.37(2) . ?
C1C H1C 0.9500 . ?
C1C C1D 1.401(15) . ?
C1D Cl3A 1.755(14) . ?
C1D C00V 1.375(15) . ?
C1E C1F 1.374(16) . ?
C1E Cl2A 1.757(16) . ?
C1E C00V 1.455(15) . ?
C1F H1F 0.9500 . ?
O4 H4A 0.8400 . ?
O4 C22 1.472(15) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
O6 H6A 0.8400 . ?
O6 C21 1.387(13) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
O8 H8 0.8400 . ?
O8 C25 1.349(14) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
O23 C10 1.401(13) . ?
O23 C26 1.325(15) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C38 1.502(18) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C9 C26 1.417(13) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
O7 H7B 0.8400 . ?
O7 C24 1.429(10) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N00J P006 C013 116.8(3) . . ?
N00J P006 C01E 105.7(3) . . ?
N00J P006 C01Y 117.4(3) . . ?
C013 P006 C01Y 106.4(3) . . ?
C01E P006 C013 105.9(3) . . ?
C01E P006 C01Y 103.3(3) . . ?
N00H P009 C01C 105.7(3) . . ?
N00H P009 C028 118.0(3) . . ?
N00H P009 C02C 116.0(3) . . ?
C01C P009 C028 101.2(3) . . ?
C01C P009 C02C 105.3(3) . . ?
C02C P009 C028 108.7(3) . . ?
N00M P00B C017 117.0(3) . . ?
N00M P00B C025 115.9(3) . . ?
N00M P00B C02L 106.4(4) . . ?
C017 P00B C025 108.1(3) . . ?
C017 P00B C02L 106.0(3) . . ?
C025 P00B C02L 101.9(4) . . ?
C01H P00C C01Q 107.5(4) . . ?
C01H P00C C02G 108.2(4) . . ?
C01Q P00C C02G 102.4(3) . . ?
N00Q P00C C01H 115.3(3) . . ?
N00Q P00C C01Q 117.4(4) . . ?
N00Q P00C C02G 104.9(4) . . ?
C00S N00H P009 129.6(7) . . ?
C00T N00H P009 146.7(7) . . ?
C01D N00I C00Z 115.9(17) . . ?
C01D N00I C01I 108.3(13) . . ?
C01D N00I C01J 108.6(14) . . ?
C01I N00I C00Z 106.0(14) . . ?
C01I N00I C01J 108.1(5) . . ?
C01I N00I C28 109.5(11) . . ?
C01J N00I C00Z 109.7(12) . . ?
C01J N00I C28 106.7(10) . . ?
C29 N00I C01I 108.8(10) . . ?
C29 N00I C01J 112.1(12) . . ?
C29 N00I C28 111.5(12) . . ?
P006 N00J H00J 111.6 . . ?
P006 N00J H00A 104.5 . . ?
C015 N00J P006 136.9(10) . . ?
C015 N00J H00J 111.6 . . ?
C0 N00J P006 151.0(15) . . ?
C0 N00J H00A 104.5 . . ?
C01Z N00L C014 115.7(10) . . ?
C01Z N00L C02K 103.6(14) . . ?
C01Z N00L C34 102.8(10) . . ?
C01Z N00L C35 115.9(15) . . ?
C02K N00L C014 108.7(12) . . ?
C034 N00L C014 105.0(9) . . ?
C034 N00L C01Z 108.6(6) . . ?
C034 N00L C02K 115.7(15) . . ?
C034 N00L C34 111.1(11) . . ?
C034 N00L C35 104.4(19) . . ?
C35 N00L C34 114.1(18) . . ?
C00U N00M P00B 137.2(8) . . ?
C00V N00M P00B 144.4(8) . . ?
C01V N00N C02P 117(2) . . ?
C029 N00N C01V 104.5(13) . . ?
C029 N00N C02H 107.6(6) . . ?
C029 N00N C02P 107.4(15) . . ?
C029 N00N C32 112.6(9) . . ?
C029 N00N C33 115.1(13) . . ?
C02H N00N C01V 116(2) . . ?
C02H N00N C02P 103.6(18) . . ?
C02H N00N C32 107.9(9) . . ?
C02H N00N C33 106.1(17) . . ?
C33 N00N C32 107.1(17) . . ?
O010 C00R O012 125.7(16) . . ?
O010 C00R C01T 125.3(16) . . ?
O012 C00R C01T 109.0(11) . . ?
N00H C00S C00W 112.1(15) . . ?
N00H C00S C018 128.8(18) . . ?
C018 C00S C00W 117.1(13) . . ?
C02M N00T C03C 103.7(13) . . ?
C02Z N00T C02M 113.1(12) . . ?
C02Z N00T C030 113.7(11) . . ?
C02Z N00T C03C 105.1(7) . . ?
C02Z N00T C30 109.0(11) . . ?
C02Z N00T C31 99.7(14) . . ?
C030 N00T C02M 115.0(14) . . ?
C030 N00T C03C 104.7(10) . . ?
C30 N00T C03C 115.4(15) . . ?
C31 N00T C03C 124.8(11) . . ?
C31 N00T C30 101.2(15) . . ?
N00M C00U C01W 118.7(12) . . ?
C01F C00U N00M 130.4(12) . . ?
C01F C00U C01W 110.8(12) . . ?
C027 O00V C03K 115.3(8) . . ?
C00S C00W Cl1 118.6(17) . . ?
C01P C00W Cl1 119.1(17) . . ?
C01P C00W C00S 122.2(17) . . ?
N00I C00Z H00B 109.5 . . ?
N00I C00Z H00C 109.5 . . ?
N00I C00Z H00D 109.5 . . ?
H00B C00Z H00C 109.5 . . ?
H00B C00Z H00D 109.5 . . ?
H00C C00Z H00D 109.5 . . ?
H01A C011 H01B 108.2 . . ?
C017 C011 H01A 109.7 . . ?
C017 C011 H01B 109.7 . . ?
C02C C011 H01A 109.7 . . ?
C02C C011 H01B 109.7 . . ?
C02C C011 C017 109.7(5) . . ?
C00R O012 C03O 115.8(10) . . ?
P006 C013 H01O 109.7 . . ?
P006 C013 H01Q 109.7 . . ?
H01O C013 H01Q 108.2 . . ?
C016 C013 P006 109.7(4) . . ?
C016 C013 H01O 109.7 . . ?
C016 C013 H01Q 109.7 . . ?
N00L C014 H01C 109.5 . . ?
N00L C014 H01D 109.5 . . ?
N00L C014 H01E 109.5 . . ?
H01C C014 H01D 109.5 . . ?
H01C C014 H01E 109.5 . . ?
H01D C014 H01E 109.5 . . ?
N00J C015 C01G 114.7(15) . . ?
N00J C015 C01M 131.3(14) . . ?
C01M C015 C01G 114.0(10) . . ?
C013 C016 H01R 109.4 . . ?
C013 C016 H01S 109.4 . . ?
H01R C016 H01S 108.0 . . ?
C01H C016 C013 111.1(5) . . ?
C01H C016 H01R 109.4 . . ?
C01H C016 H01S 109.4 . . ?
P00B C017 H01F 109.4 . . ?
P00B C017 H01G 109.4 . . ?
C011 C017 P00B 111.1(4) . . ?
C011 C017 H01F 109.4 . . ?
C011 C017 H01G 109.4 . . ?
H01F C017 H01G 108.0 . . ?
C00S C018 Cl1A 117.9(16) . . ?
C021 C018 C00S 118.9(14) . . ?
C021 C018 Cl1A 122.2(15) . . ?
C01A C019 C01U 115.0(9) . . ?
N00Q C019 C01A 127(2) . . ?
N00Q C019 C01U 117.0(18) . . ?
C019 C01A Cl6 116.4(12) . . ?
C019 C01A C01L 123.6(15) . . ?
C01L C01A Cl6 120.0(12) . . ?
C01E C01B H01T 120.2 . . ?
C01E C01B C01N 119.6(7) . . ?
C01N C01B H01T 120.2 . . ?
C01K C01C P009 120.0(5) . . ?
C01K C01C C02A 118.7(8) . . ?
C02A C01C P009 121.3(7) . . ?
N00I C01D H01U 109.3 . . ?
N00I C01D H01V 109.3 . . ?
N00I C01D C0AA 111.7(17) . . ?
H01U C01D H01V 107.9 . . ?
C0AA C01D H01U 109.3 . . ?
C0AA C01D H01V 109.3 . . ?
C01B C01E P006 119.1(5) . . ?
C01B C01E C01R 120.6(6) . . ?
C01R C01E P006 120.3(5) . . ?
C00U C01F Cl3 116.4(11) . . ?
C00U C01F C02B 128.8(13) . . ?
C02B C01F Cl3 114.1(12) . . ?
C015 C01G Cl4 119.1(11) . . ?
C01O C01G Cl4 115.4(10) . . ?
C01O C01G C015 125.5(13) . . ?
P00C C01H H01W 109.7 . . ?
P00C C01H H01X 109.7 . . ?
C016 C01H P00C 109.9(5) . . ?
C016 C01H H01W 109.7 . . ?
C016 C01H H01X 109.7 . . ?
H01W C01H H01X 108.2 . . ?
N00I C01I H01Y 109.5 . . ?
N00I C01I H 109.5 . . ?
N00I C01I HA 109.5 . . ?
H01Y C01I H 109.5 . . ?
H01Y C01I HA 109.5 . . ?
H C01I HA 109.5 . . ?
N00I C01J H01Z 109.5 . . ?
N00I C01J HB 109.5 . . ?
N00I C01J HC 109.5 . . ?
H01Z C01J HB 109.5 . . ?
H01Z C01J HC 109.5 . . ?
HB C01J HC 109.5 . . ?
C01C C01K H01K 119.6 . . ?
C01C C01K C02J 120.7(7) . . ?
C02J C01K H01K 119.6 . . ?
C01A C01L H01 121.0 . . ?
C01X C01L C01A 117.9(14) . . ?
C01X C01L H01 121.0 . . ?
C015 C01M Cl5 118.8(12) . . ?
C02R C01M Cl5 117.2(11) . . ?
C02R C01M C015 123.9(12) . . ?
C01B C01N H1 120.3 . . ?
C01B C01N C020 119.4(7) . . ?
C020 C01N H1 120.3 . . ?
C01G C01O H2 121.2 . . ?
C01G C01O C02E 117.5(12) . . ?
C02E C01O H2 121.2 . . ?
C00W C01P H01P 122.1 . . ?
C01S C01P C00W 115.7(16) . . ?
C01S C01P H01P 122.1 . . ?
C02Q C01Q P00C 116.9(8) . . ?
C02T C01Q P00C 124.4(6) . . ?
C02T C01Q C02Q 118.4(8) . . ?
C01E C01R H3 120.7 . . ?
C02F C01R C01E 118.6(7) . . ?
C02F C01R H3 120.7 . . ?
C01P C01S C021 121.4(14) . . ?
C01P C01S C18 118.3(16) . . ?
C021 C01S C18 120.4(15) . . ?
C019 C01U Cl7 119.6(9) . . ?
C02D C01U Cl7 119.4(10) . . ?
C02D C01U C019 120.9(12) . . ?
N00N C01V H01H 109.5 . . ?
N00N C01V H01I 109.5 . . ?
N00N C01V H01J 109.5 . . ?
H01H C01V H01I 109.5 . . ?
H01H C01V H01J 109.5 . . ?
H01I C01V H01J 109.5 . . ?
C00U C01W Cl2 116.7(11) . . ?
C02N C01W Cl2 119.5(11) . . ?
C02N C01W C00U 123.7(14) . . ?
C01L C01X C027 117.4(13) . . ?
C01L C01X C02D 121.4(11) . . ?
C02D C01X C027 121.1(13) . . ?
C02X C01Y P006 115.8(7) . . ?
C03M C01Y P006 121.3(6) . . ?
C03M C01Y C02X 121.4(8) . . ?
N00L C01Z H01L 109.5 . . ?
N00L C01Z H01M 109.5 . . ?
N00L C01Z H01N 109.5 . . ?
H01L C01Z H01M 109.5 . . ?
H01L C01Z H01N 109.5 . . ?
H01M C01Z H01N 109.5 . . ?
C01N C020 H020 119.8 . . ?
C02F C020 C01N 120.4(7) . . ?
C02F C020 H020 119.8 . . ?
C018 C021 C01S 123.9(17) . . ?
C018 C021 H021 118.0 . . ?
C01S C021 H021 118.0 . . ?
C025 C022 H022 120.0 . . ?
C025 C022 C02V 120.0(9) . . ?
C02V C022 H022 120.0 . . ?
C022 C025 P00B 119.2(6) . . ?
C022 C025 C03I 119.7(7) . . ?
C03I C025 P00B 121.0(5) . . ?
C028 C026 H026 120.0 . . ?
C028 C026 C033 119.9(10) . . ?
C033 C026 H026 120.0 . . ?
O00V C027 C01X 109.1(10) . . ?
O03S C027 O00V 125.8(10) . . ?
O03S C027 C01X 125.0(11) . . ?
C026 C028 P009 118.9(7) . . ?
C026 C028 C03X 117.4(8) . . ?
C03X C028 P009 123.7(7) . . ?
N00N C029 H02A 109.5 . . ?
N00N C029 H02B 109.5 . . ?
N00N C029 H02C 109.5 . . ?
H02A C029 H02B 109.5 . . ?
H02A C029 H02C 109.5 . . ?
H02B C029 H02C 109.5 . . ?
C01C C02A H02D 119.4 . . ?
C02W C02A C01C 121.2(10) . . ?
C02W C02A H02D 119.4 . . ?
C01F C02B H02E 122.4 . . ?
C032 C02B C01F 115.2(14) . . ?
C032 C02B H02E 122.4 . . ?
P009 C02C H02F 109.8 . . ?
P009 C02C H02G 109.8 . . ?
C011 C02C P009 109.3(4) . . ?
C011 C02C H02F 109.8 . . ?
C011 C02C H02G 109.8 . . ?
H02F C02C H02G 108.3 . . ?
C01U C02D C01X 120.9(14) . . ?
C01U C02D H02Q 119.6 . . ?
C01X C02D H02Q 119.6 . . ?
C01O C02E C6 117.7(10) . . ?
C02R C02E C01O 121.5(9) . . ?
C02R C02E C6 120.8(9) . . ?
C01R C02F H02R 119.3 . . ?
C020 C02F C01R 121.3(7) . . ?
C020 C02F H02R 119.3 . . ?
C031 C02G P00C 121.5(6) . . ?
C031 C02G C035 120.0(8) . . ?
C035 C02G P00C 118.5(9) . . ?
N00N C02H H02H 109.5 . . ?
N00N C02H H02I 109.5 . . ?
N00N C02H H02J 109.5 . . ?
H02H C02H H02I 109.5 . . ?
H02H C02H H02J 109.5 . . ?
H02I C02H H02J 109.5 . . ?
C03A C02I H02T 120.5 . . ?
C03A C02I C03N 119.0(9) . . ?
C03N C02I H02T 120.5 . . ?
C01K C02J H02K 121.4 . . ?
C02S C02J C01K 117.2(10) . . ?
C02S C02J H02K 121.4 . . ?
N00L C02K H02L 109.7 . . ?
N00L C02K H02M 109.7 . . ?
N00L C02K C17 110(2) . . ?
H02L C02K H02M 108.2 . . ?
C17 C02K H02L 109.7 . . ?
C17 C02K H02M 109.7 . . ?
C02U C02L P00B 121.2(8) . . ?
C03D C02L P00B 119.3(8) . . ?
C03D C02L C02U 119.5(10) . . ?
N00T C02M H02X 126.9 . . ?
N00T C02M C03K 106.1(16) . . ?
C03K C02M H02X 126.9 . . ?
C01W C02N H02N 120.4 . . ?
C01W C02N C032 119.3(15) . . ?
C032 C02N H02N 120.4 . . ?
C02X C02O H02Y 119.0 . . ?
C03L C02O H02Y 119.0 . . ?
C03L C02O C02X 122.1(9) . . ?
N00N C02P H02O 111.7 . . ?
N00N C02P H02P 111.7 . . ?
N00N C02P C11A 100(2) . . ?
H02O C02P H02P 109.4 . . ?
C11A C02P H02O 111.7 . . ?
C11A C02P H02P 111.7 . . ?
C01Q C02Q H02Z 120.6 . . ?
C01Q C02Q C03A 118.8(12) . . ?
C03A C02Q H02Z 120.6 . . ?
C01M C02R C02E 117.3(10) . . ?
C01M C02R H02 121.3 . . ?
C02E C02R H02 121.3 . . ?
C02J C02S H02S 118.9 . . ?
C02W C02S C02J 122.2(9) . . ?
C02W C02S H02S 118.9 . . ?
C01Q C02T H4 118.2 . . ?
C01Q C02T C03N 123.5(9) . . ?
C03N C02T H4 118.2 . . ?
C02L C02U H02U 119.5 . . ?
C03H C02U C02L 121.0(11) . . ?
C03H C02U H02U 119.5 . . ?
C022 C02V H02V 119.1 . . ?
C03G C02V C022 121.7(8) . . ?
C03G C02V H02V 119.1 . . ?
C02A C02W H02W 120.0 . . ?
C02S C02W C02A 120.0(8) . . ?
C02S C02W H02W 120.0 . . ?
C01Y C02X C02O 116.8(10) . . ?
C01Y C02X H5 121.6 . . ?
C02O C02X H5 121.6 . . ?
C035 C02Y H6 120.6 . . ?
C035 C02Y C03E 118.8(11) . . ?
C03E C02Y H6 120.6 . . ?
N00T C02Z H7 109.5 . . ?
N00T C02Z HD 109.5 . . ?
N00T C02Z HE 109.5 . . ?
H7 C02Z HD 109.5 . . ?
H7 C02Z HE 109.5 . . ?
HD C02Z HE 109.5 . . ?
N00T C030 H03K 109.5 . . ?
N00T C030 H03L 109.5 . . ?
N00T C030 H03M 109.5 . . ?
H03K C030 H03L 109.5 . . ?
H03K C030 H03M 109.5 . . ?
H03L C030 H03M 109.5 . . ?
C02G C031 H031 120.4 . . ?
C02G C031 C037 119.2(10) . . ?
C037 C031 H031 120.4 . . ?
C02B C032 C2 124.5(14) . . ?
C02N C032 C02B 121.5(15) . . ?
C02N C032 C2 114.0(16) . . ?
C026 C033 H033 119.1 . . ?
C03P C033 C026 121.9(11) . . ?
C03P C033 H033 119.1 . . ?
N00L C034 H03A 109.5 . . ?
N00L C034 H03B 109.5 . . ?
N00L C034 H03C 109.5 . . ?
H03A C034 H03B 109.5 . . ?
H03A C034 H03C 109.5 . . ?
H03B C034 H03C 109.5 . . ?
C02G C035 H035 119.4 . . ?
C02Y C035 C02G 121.3(12) . . ?
C02Y C035 H035 119.4 . . ?
C031 C037 H037 120.1 . . ?
C031 C037 C03E 119.7(12) . . ?
C03E C037 H037 120.1 . . ?
C02I C03A C02Q 122.5(11) . . ?
C02I C03A H03N 118.8 . . ?
C02Q C03A H03N 118.8 . . ?
N00T C03C H03O 109.5 . . ?
N00T C03C H03Q 109.5 . . ?
N00T C03C H03R 109.5 . . ?
H03O C03C H03Q 109.5 . . ?
H03O C03C H03R 109.5 . . ?
H03Q C03C H03R 109.5 . . ?
C02L C03D H03D 119.0 . . ?
C02L C03D C03U 122.0(12) . . ?
C03U C03D H03D 119.0 . . ?
C02Y C03E C037 121.0(11) . . ?
C02Y C03E H03S 119.5 . . ?
C037 C03E H03S 119.5 . . ?
C02V C03G H03G 120.0 . . ?
C02V C03G C03V 120.0(8) . . ?
C03V C03G H03G 120.0 . . ?
C02U C03H H03H 120.9 . . ?
C02U C03H C03J 118.2(11) . . ?
C03J C03H H03H 120.9 . . ?
C025 C03I H03I 119.5 . . ?
C025 C03I C03V 121.1(8) . . ?
C03V C03I H03I 119.5 . . ?
C03H C03J H03J 120.6 . . ?
C03U C03J C03H 118.8(13) . . ?
C03U C03J H03J 120.6 . . ?
O00V C03K C02M 105.6(11) . . ?
O00V C03K H03T 127.2 . . ?
C02M C03K H03T 127.2 . . ?
C02O C03L H03W 120.1 . . ?
C02O C03L C03Y 119.8(10) . . ?
C03Y C03L H03W 120.1 . . ?
C01Y C03M H03Y 120.8 . . ?
C01Y C03M C03Y 118.4(9) . . ?
C03Y C03M H03Y 120.8 . . ?
C02I C03N C02T 117.7(12) . . ?
C02I C03N H03Z 121.1 . . ?
C02T C03N H03Z 121.1 . . ?
O012 C03O H03E 108.1 . . ?
O012 C03O H03F 108.1 . . ?
O012 C03O C33 116.8(13) . . ?
H03E C03O H03F 107.3 . . ?
C33 C03O H03E 108.1 . . ?
C33 C03O H03F 108.1 . . ?
C033 C03P H03P 118.7 . . ?
C033 C03P C040 122.7(10) . . ?
C040 C03P H03P 118.7 . . ?
C03D C03U C03J 119.0(16) . . ?
C03D C03U H03U 120.5 . . ?
C03J C03U H03U 120.5 . . ?
C03G C03V H03V 121.3 . . ?
C03I C03V C03G 117.3(10) . . ?
C03I C03V H03V 121.3 . . ?
C028 C03X H03X 120.1 . . ?
C028 C03X C040 119.9(11) . . ?
C040 C03X H03X 120.1 . . ?
C03L C03Y C03M 120.5(12) . . ?
C03L C03Y H03 119.8 . . ?
C03M C03Y H03 119.8 . . ?
C03P C040 C03X 118.0(13) . . ?
C03P C040 H040 121.0 . . ?
C03X C040 H040 121.0 . . ?
C6 O1 C0AA 113.4(8) . . ?
O1AA C2 C032 107.4(10) . . ?
O5 C2 C032 129(2) . . ?
O5 C2 O1AA 123.5(18) . . ?
C2 O1AA C11 114.9(10) . . ?
O1 C6 C02E 109.8(8) . . ?
O3 C6 C02E 123.7(9) . . ?
O3 C6 O1 126.5(10) . . ?
C01D C0AA H0AA 110.7 . . ?
C01D C0AA H0AB 110.7 . . ?
O1 C0AA C01D 105.3(13) . . ?
O1 C0AA H0AA 110.7 . . ?
O1 C0AA H0AB 110.7 . . ?
H0AA C0AA H0AB 108.8 . . ?
O1AA C11 H11A 112.1 . . ?
O1AA C11 H11B 112.1 . . ?
O1AA C11 C34 98.3(13) . . ?
H11A C11 H11B 109.8 . . ?
C34 C11 H11A 112.1 . . ?
C34 C11 H11B 112.1 . . ?
O3A C6A O1A 127.6(19) . . ?
O3A C6A C1 121.5(17) . . ?
O1A C6A C1 110.9(14) . . ?
C6A O1A C0AB 115.2(17) . . ?
C3 C1 C6A 119.9(15) . . ?
C3 C1 C7 122.9(14) . . ?
C7 C1 C6A 117.0(15) . . ?
C1 C3 H3A 121.1 . . ?
C4 C3 C1 117.7(16) . . ?
C4 C3 H3A 121.1 . . ?
C3 C4 C0 122.6(17) . . ?
C3 C4 Cl4A 117.9(15) . . ?
C0 C4 Cl4A 119.0(18) . . ?
N00J C0 C4 116.4(19) . . ?
N00J C0 C5 126(2) . . ?
C5 C0 C4 116.8(14) . . ?
C0 C5 Cl5A 117.7(17) . . ?
C7 C5 C0 123.2(15) . . ?
C7 C5 Cl5A 118.4(16) . . ?
C1 C7 H7A 121.9 . . ?
C5 C7 C1 116.2(17) . . ?
C5 C7 H7A 121.9 . . ?
O1A C0AB H0AC 108.7 . . ?
O1A C0AB H0AD 108.7 . . ?
O1A C0AB C31 114(2) . . ?
H0AC C0AB H0AD 107.6 . . ?
C31 C0AB H0AC 108.7 . . ?
C31 C0AB H0AD 108.7 . . ?
H8A C8 H8B 108.3 . . ?
O00W C8 H8A 110.0 . . ?
O00W C8 H8B 110.0 . . ?
O00W C8 C28 108.6(14) . . ?
C28 C8 H8A 110.0 . . ?
C28 C8 H8B 110.0 . . ?
C23 O00W C8 119.4(15) . . ?
O00W C23 C27 112.5(13) . . ?
O03T C23 O00W 121.0(18) . . ?
O03T C23 C27 126.5(19) . . ?
C12 C27 C23 118.7(17) . . ?
C12 C27 C16 118.5(16) . . ?
C16 C27 C23 122.7(17) . . ?
C27 C12 H12 120.7 . . ?
C27 C12 C13 119(2) . . ?
C13 C12 H12 120.7 . . ?
C12 C13 Cl6A 118.3(17) . . ?
C14 C13 C12 126.4(17) . . ?
C14 C13 Cl6A 115.1(18) . . ?
C13 C14 C15 109.7(12) . . ?
N00Q C14 C13 116(3) . . ?
N00Q C14 C15 134(3) . . ?
C14 C15 Cl7A 120.9(17) . . ?
C16 C15 C14 123.5(18) . . ?
C16 C15 Cl7A 115.1(16) . . ?
C27 C16 H16 119.2 . . ?
C15 C16 C27 122(2) . . ?
C15 C16 H16 119.2 . . ?
C019 N00Q P00C 144.1(13) . . ?
C14 N00Q P00C 135.2(17) . . ?
C18 O0 C17 115.9(11) . . ?
C02K C17 H17A 110.1 . . ?
C02K C17 H17B 110.1 . . ?
O0 C17 C02K 107.8(13) . . ?
O0 C17 H17A 110.1 . . ?
O0 C17 H17B 110.1 . . ?
H17A C17 H17B 108.5 . . ?
O0 C18 C01S 112.9(15) . . ?
O2 C18 C01S 122.5(19) . . ?
O2 C18 O0 124.6(17) . . ?
N00H C00T C00X 123.7(14) . . ?
N00H C00T C19 123.5(14) . . ?
C19 C00T C00X 112.5(10) . . ?
C00T C00X Cl1B 120.2(12) . . ?
C1A C00X C00T 122.4(12) . . ?
C1A C00X Cl1B 116.7(12) . . ?
C00T C19 ClA 117.7(15) . . ?
C1B C19 ClA 118.1(15) . . ?
C1B C19 C00T 124.2(16) . . ?
C00X C1A H1A 120.7 . . ?
C01T C1A C00X 118.7(13) . . ?
C01T C1A H1A 120.7 . . ?
C1A C01T C00R 116.1(12) . . ?
C1A C01T C1B 117.4(13) . . ?
C1B C01T C00R 126.5(14) . . ?
C19 C1B C01T 123.6(15) . . ?
C19 C1B H1B 118.2 . . ?
C01T C1B H1B 118.2 . . ?
O5A C2A O1AB 126.2(19) . . ?
O5A C2A C20 122(2) . . ?
O1AB C2A C20 112.1(15) . . ?
C2A O1AB C11A 114.0(12) . . ?
C02P C11A H11C 112.5 . . ?
C02P C11A H11D 112.5 . . ?
O1AB C11A C02P 96.2(15) . . ?
O1AB C11A H11C 112.5 . . ?
O1AB C11A H11D 112.5 . . ?
H11C C11A H11D 110.0 . . ?
C1C C20 C2A 118.4(18) . . ?
C1F C20 C2A 117.0(16) . . ?
C1F C20 C1C 124.6(13) . . ?
C20 C1C H1C 122.4 . . ?
C20 C1C C1D 115.3(14) . . ?
C1D C1C H1C 122.4 . . ?
C1C C1D Cl3A 115.7(12) . . ?
C00V C1D C1C 122.4(13) . . ?
C00V C1D Cl3A 121.4(11) . . ?
C1F C1E Cl2A 119.9(11) . . ?
C1F C1E C00V 118.2(14) . . ?
C00V C1E Cl2A 121.8(10) . . ?
C20 C1F C1E 119.7(14) . . ?
C20 C1F H1F 120.1 . . ?
C1E C1F H1F 120.1 . . ?
N00M C00V C1D 127.1(12) . . ?
N00M C00V C1E 113.8(11) . . ?
C1D C00V C1E 119.1(12) . . ?
C22 O4 H4A 109.5 . . ?
O4 C22 H22A 109.5 . . ?
O4 C22 H22B 109.5 . . ?
O4 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 O6 H6A 109.5 . . ?
O6 C21 H21A 109.5 . . ?
O6 C21 H21B 109.5 . . ?
O6 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C25 O8 H8 109.5 . . ?
O8 C25 H25A 109.5 . . ?
O8 C25 H25B 109.5 . . ?
O8 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C26 O23 C10 126(2) . . ?
O23 C10 H10A 104.8 . . ?
O23 C10 H10B 104.8 . . ?
O23 C10 C38 130(2) . . ?
H10A C10 H10B 105.8 . . ?
C38 C10 H10A 104.8 . . ?
C38 C10 H10B 104.8 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C26 C9 H9A 109.5 . . ?
C26 C9 H9B 109.5 . . ?
C26 C9 H9C 109.5 . . ?
O23 C26 C9 153(3) . . ?
O23 C26 H26A 98.4 . . ?
O23 C26 H26B 98.4 . . ?
C9 C26 H26A 98.4 . . ?
C9 C26 H26B 98.4 . . ?
H26A C26 H26B 103.8 . . ?
C24 O7 H7B 109.5 . . ?
O7 C24 H24A 109.5 . . ?
O7 C24 H24B 109.5 . . ?
O7 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C10 C38 H38A 109.5 . . ?
C10 C38 H38B 109.5 . . ?
C10 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
N00I C28 C8 106.3(13) . . ?
N00I C28 H28A 110.5 . . ?
N00I C28 H28B 110.5 . . ?
C8 C28 H28A 110.5 . . ?
C8 C28 H28B 110.5 . . ?
H28A C28 H28B 108.7 . . ?
N00I C29 H29A 109.5 . . ?
N00I C29 H29B 109.5 . . ?
N00I C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N00T C30 H30A 109.5 . . ?
N00T C30 H30B 109.5 . . ?
N00T C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N00T C31 C0AB 112.7(17) . . ?
N00T C31 H31A 109.1 . . ?
N00T C31 H31B 109.1 . . ?
C0AB C31 H31A 109.1 . . ?
C0AB C31 H31B 109.1 . . ?
H31A C31 H31B 107.8 . . ?
N00N C32 H32A 109.5 . . ?
N00N C32 H32B 109.5 . . ?
N00N C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N00N C33 C03O 102(2) . . ?
N00N C33 H33A 111.4 . . ?
N00N C33 H33B 111.4 . . ?
C03O C33 H33A 111.4 . . ?
C03O C33 H33B 111.4 . . ?
H33A C33 H33B 109.3 . . ?
N00L C34 H34A 108.7 . . ?
N00L C34 H34B 108.7 . . ?
C11 C34 N00L 114.1(16) . . ?
C11 C34 H34A 108.7 . . ?
C11 C34 H34B 108.7 . . ?
H34A C34 H34B 107.6 . . ?
N00L C35 H35A 109.5 . . ?
N00L C35 H35B 109.5 . . ?
N00L C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cl1 C00W C01P C01S 177.6(19) . . . . ?
P006 N00J C015 C01G 162.4(9) . . . . ?
P006 N00J C015 C01M -18(3) . . . . ?
P006 N00J C0 C4 -42(5) . . . . ?
P006 N00J C0 C5 150.0(19) . . . . ?
P006 C013 C016 C01H 179.4(4) . . . . ?
P006 C01E C01R C02F 179.4(5) . . . . ?
P006 C01Y C02X C02O 173.3(6) . . . . ?
P006 C01Y C03M C03Y -172.7(9) . . . . ?
Cl5 C01M C02R C02E -177.9(11) . . . . ?
Cl3 C01F C02B C032 178.8(19) . . . . ?
P009 N00H C00S C00W -157.8(15) . . . . ?
P009 N00H C00S C018 39(3) . . . . ?
P009 N00H C00T C00X 22(3) . . . . ?
P009 N00H C00T C19 -151.8(16) . . . . ?
P009 C01C C01K C02J 178.6(5) . . . . ?
P009 C01C C02A C02W 179.7(6) . . . . ?
P009 C028 C03X C040 -178.8(12) . . . . ?
Cl6 C01A C01L C01X -178.0(13) . . . . ?
P00B N00M C00U C01F -6(5) . . . . ?
P00B N00M C00U C01W 176.7(12) . . . . ?
P00B N00M C00V C1D -14(6) . . . . ?
P00B N00M C00V C1E 169.5(11) . . . . ?
P00B C025 C03I C03V -173.6(10) . . . . ?
P00B C02L C02U C03H 179.7(7) . . . . ?
P00B C02L C03D C03U 174.3(14) . . . . ?
P00C C01Q C02Q C03A -176.1(6) . . . . ?
P00C C01Q C02T C03N 175.6(7) . . . . ?
P00C C02G C031 C037 176.1(6) . . . . ?
P00C C02G C035 C02Y -177.6(7) . . . . ?
Cl4 C01G C01O C02E 179.9(10) . . . . ?
Cl2 C01W C02N C032 -176.6(14) . . . . ?
Cl7 C01U C02D C01X 179.5(10) . . . . ?
N00H P009 C01C C01K -7.8(5) . . . . ?
N00H P009 C01C C02A 173.2(5) . . . . ?
N00H P009 C028 C026 -53.8(8) . . . . ?
N00H P009 C028 C03X 126.0(11) . . . . ?
N00H P009 C02C C011 34.2(6) . . . . ?
N00H C00S C00W Cl1 13(3) . . . . ?
N00H C00S C00W C01P -164(2) . . . . ?
N00H C00S C018 C021 168.8(19) . . . . ?
N00H C00S C018 Cl1A -23(3) . . . . ?
N00H C00T C00X C1A 173.3(14) . . . . ?
N00H C00T C00X Cl1B 3(2) . . . . ?
N00H C00T C19 ClA 1(3) . . . . ?
N00H C00T C19 C1B -180(2) . . . . ?
N00I C01D C0AA O1 77(2) . . . . ?
N00J P006 C013 C016 -41.2(6) . . . . ?
N00J P006 C01E C01B -3.7(5) . . . . ?
N00J P006 C01E C01R 178.2(5) . . . . ?
N00J P006 C01Y C02X 35.4(7) . . . . ?
N00J P006 C01Y C03M -158.6(8) . . . . ?
N00J C015 C01G Cl4 -4(2) . . . . ?
N00J C015 C01G C01O 176.2(13) . . . . ?
N00J C015 C01M Cl5 1(3) . . . . ?
N00J C015 C01M C02R -175.1(16) . . . . ?
N00J C0 C5 C7 166(3) . . . . ?
N00J C0 C5 Cl5A -4(4) . . . . ?
N00L C02K C17 O0 -78.6(17) . . . . ?
N00M P00B C017 C011 -29.5(6) . . . . ?
N00M P00B C025 C022 38.2(7) . . . . ?
N00M P00B C025 C03I -146.0(7) . . . . ?
N00M P00B C02L C02U -176.2(6) . . . . ?
N00M P00B C02L C03D 4.4(9) . . . . ?
N00M C00U C01F Cl3 10(5) . . . . ?
N00M C00U C01F C02B 179(3) . . . . ?
N00M C00U C01W Cl2 -5(3) . . . . ?
N00M C00U C01W C02N 173(2) . . . . ?
N00N C02P C11A O1AB -86.0(19) . . . . ?
C00R O012 C03O C33 176.4(12) . . . . ?
C00R C01T C1B C19 174(2) . . . . ?
C00S C00W C01P C01S -5(4) . . . . ?
C00S C018 C021 C01S -10(3) . . . . ?
N00T C02M C03K O00V 82.7(14) . . . . ?
C00U C01F C02B C032 9(5) . . . . ?
C00U C01W C02N C032 5(3) . . . . ?
C00W C00S C018 C021 6(3) . . . . ?
C00W C00S C018 Cl1A 175(2) . . . . ?
C00W C01P C01S C021 2(3) . . . . ?
C00W C01P C01S C18 -178.1(19) . . . . ?
C00Z N00I C01D C0AA 64(3) . . . . ?
O010 C00R O012 C03O -4(2) . . . . ?
O010 C00R C01T C1A -5(2) . . . . ?
O010 C00R C01T C1B 174.1(17) . . . . ?
O012 C00R C01T C1A 176.7(12) . . . . ?
O012 C00R C01T C1B -4(2) . . . . ?
O012 C03O C33 N00N 68.3(18) . . . . ?
C013 P006 N00J C015 -51.4(12) . . . . ?
C013 P006 N00J C0 -31(3) . . . . ?
C013 P006 C01E C01B -128.2(5) . . . . ?
C013 P006 C01E C01R 53.7(5) . . . . ?
C013 P006 C01Y C02X 168.3(6) . . . . ?
C013 P006 C01Y C03M -25.7(9) . . . . ?
C013 C016 C01H P00C -176.2(4) . . . . ?
C014 N00L C02K C17 -64(2) . . . . ?
C015 C01G C01O C02E -1(2) . . . . ?
C015 C01M C02R C02E -2(2) . . . . ?
C017 P00B N00M C00U -59(2) . . . . ?
C017 P00B N00M C00V -51(3) . . . . ?
C017 P00B C025 C022 171.7(6) . . . . ?
C017 P00B C025 C03I -12.4(8) . . . . ?
C017 P00B C02L C02U 58.5(7) . . . . ?
C017 P00B C02L C03D -120.9(8) . . . . ?
C017 C011 C02C P009 172.7(4) . . . . ?
C018 C00S C00W Cl1 178(2) . . . . ?
C018 C00S C00W C01P 1(4) . . . . ?
C019 C01A C01L C01X 5(3) . . . . ?
C019 C01U C02D C01X 1(2) . . . . ?
C01A C019 C01U Cl7 -174.4(11) . . . . ?
C01A C019 C01U C02D 4(2) . . . . ?
C01A C019 N00Q P00C 24(3) . . . . ?
C01A C01L C01X C027 177.2(14) . . . . ?
C01A C01L C01X C02D 1(3) . . . . ?
C01B C01E C01R C02F 1.3(9) . . . . ?
C01B C01N C020 C02F 3.3(11) . . . . ?
C01C P009 N00H C00S 163.1(17) . . . . ?
C01C P009 N00H C00T 162.9(19) . . . . ?
C01C P009 C028 C026 60.9(7) . . . . ?
C01C P009 C028 C03X -119.3(12) . . . . ?
C01C P009 C02C C011 -82.3(5) . . . . ?
C01C C01K C02J C02S 1.7(10) . . . . ?
C01C C02A C02W C02S 1.7(12) . . . . ?
C01E P006 N00J C015 -168.8(12) . . . . ?
C01E P006 N00J C0 -148(3) . . . . ?
C01E P006 C013 C016 76.1(5) . . . . ?
C01E P006 C01Y C02X -80.4(7) . . . . ?
C01E P006 C01Y C03M 85.6(8) . . . . ?
C01E C01B C01N C020 -3.7(10) . . . . ?
C01E C01R C02F C020 -1.7(11) . . . . ?
C01F C00U C01W Cl2 178(2) . . . . ?
C01F C00U C01W C02N -4(4) . . . . ?
C01F C02B C032 C02N -8(3) . . . . ?
C01F C02B C032 C2 176(2) . . . . ?
C01G C015 C01M Cl5 -178.9(13) . . . . ?
C01G C015 C01M C02R 5(3) . . . . ?
C01G C01O C02E C02R 4.4(18) . . . . ?
C01G C01O C02E C6 -178.3(10) . . . . ?
C01H P00C C01Q C02Q -179.4(5) . . . . ?
C01H P00C C01Q C02T 7.4(8) . . . . ?
C01H P00C C02G C031 118.7(6) . . . . ?
C01H P00C C02G C035 -60.7(6) . . . . ?
C01H P00C N00Q C019 48.2(19) . . . . ?
C01H P00C N00Q C14 66(2) . . . . ?
C01I N00I C01D C0AA -177.4(15) . . . . ?
C01I N00I C28 C8 -177.0(9) . . . . ?
C01J N00I C01D C0AA -60(2) . . . . ?
C01J N00I C28 C8 66.3(12) . . . . ?
C01K C01C C02A C02W 0.7(10) . . . . ?
C01K C02J C02S C02W 0.8(12) . . . . ?
C01L C01X C027 O00V 173.4(14) . . . . ?
C01L C01X C027 O03S -2(2) . . . . ?
C01L C01X C02D C01U -3(2) . . . . ?
C01M C015 C01G Cl4 175.7(13) . . . . ?
C01M C015 C01G C01O -4(2) . . . . ?
C01N C01B C01E P006 -176.7(5) . . . . ?
C01N C01B C01E C01R 1.4(9) . . . . ?
C01N C020 C02F C01R -0.6(11) . . . . ?
C01O C02E C02R C01M -3.3(18) . . . . ?
C01O C02E C6 O1 -178.2(10) . . . . ?
C01O C02E C6 O3 1.0(16) . . . . ?
C01P C01S C021 C018 6(3) . . . . ?
C01P C01S C18 O0 -179.1(16) . . . . ?
C01P C01S C18 O2 2(3) . . . . ?
C01Q P00C C01H C016 168.3(4) . . . . ?
C01Q P00C C02G C031 -127.9(6) . . . . ?
C01Q P00C C02G C035 52.7(7) . . . . ?
C01Q P00C N00Q C019 -80.1(18) . . . . ?
C01Q P00C N00Q C14 -62(2) . . . . ?
C01Q C02Q C03A C02I 1.3(13) . . . . ?
C01Q C02T C03N C02I -1.4(14) . . . . ?
C01U C019 C01A Cl6 175.9(11) . . . . ?
C01U C019 C01A C01L -7(2) . . . . ?
C01U C019 N00Q P00C -164.7(9) . . . . ?
C01V N00N C02P C11A -42(3) . . . . ?
C01W C00U C01F Cl3 -173(2) . . . . ?
C01W C00U C01F C02B -4(5) . . . . ?
C01W C02N C032 C02B 1(3) . . . . ?
C01W C02N C032 C2 178.1(13) . . . . ?
C01Y P006 N00J C015 76.7(12) . . . . ?
C01Y P006 N00J C0 97(3) . . . . ?
C01Y P006 C013 C016 -174.4(5) . . . . ?
C01Y P006 C01E C01B 120.1(5) . . . . ?
C01Y P006 C01E C01R -57.9(5) . . . . ?
C01Y C03M C03Y C03L -0.4(19) . . . . ?
C01Z N00L C02K C17 59.7(15) . . . . ?
C01Z N00L C34 C11 -74.5(18) . . . . ?
C021 C01S C18 O0 1(2) . . . . ?
C021 C01S C18 O2 -177.8(17) . . . . ?
C022 C025 C03I C03V 2.3(16) . . . . ?
C022 C02V C03G C03V -2.5(17) . . . . ?
C025 P00B N00M C00U 70(2) . . . . ?
C025 P00B N00M C00V 79(3) . . . . ?
C025 P00B C017 C011 -162.4(4) . . . . ?
C025 P00B C02L C02U -54.4(7) . . . . ?
C025 P00B C02L C03D 126.2(8) . . . . ?
C025 C022 C02V C03G 1.2(14) . . . . ?
C025 C03I C03V C03G -3.4(19) . . . . ?
C026 C028 C03X C040 1(2) . . . . ?
C026 C033 C03P C040 -4(2) . . . . ?
C027 O00V C03K C02M 176.9(9) . . . . ?
C027 C01X C02D C01U -180.0(12) . . . . ?
C028 P009 N00H C00S -84.7(17) . . . . ?
C028 P009 N00H C00T -84.9(19) . . . . ?
C028 P009 C01C C01K -131.3(5) . . . . ?
C028 P009 C01C C02A 49.7(6) . . . . ?
C028 P009 C02C C011 169.8(5) . . . . ?
C028 C026 C033 C03P 0.3(14) . . . . ?
C028 C03X C040 C03P -5(3) . . . . ?
C029 N00N C02P C11A 75.1(18) . . . . ?
C029 N00N C33 C03O -55(2) . . . . ?
C02A C01C C01K C02J -2.4(9) . . . . ?
C02B C032 C2 O1AA -3.1(19) . . . . ?
C02B C032 C2 O5 176.3(15) . . . . ?
C02C P009 N00H C00S 46.8(17) . . . . ?
C02C P009 N00H C00T 47(2) . . . . ?
C02C P009 C01C C01K 115.5(5) . . . . ?
C02C P009 C01C C02A -63.4(6) . . . . ?
C02C P009 C028 C026 171.5(6) . . . . ?
C02C P009 C028 C03X -8.7(12) . . . . ?
C02C C011 C017 P00B 176.7(5) . . . . ?
C02D C01X C027 O00V -9.9(18) . . . . ?
C02D C01X C027 O03S 175.0(13) . . . . ?
C02G P00C C01H C016 -81.8(5) . . . . ?
C02G P00C C01Q C02Q 66.7(6) . . . . ?
C02G P00C C01Q C02T -106.5(8) . . . . ?
C02G P00C N00Q C019 167.1(18) . . . . ?
C02G P00C N00Q C14 -175(2) . . . . ?
C02G C031 C037 C03E 3.4(12) . . . . ?
C02H N00N C02P C11A -171.1(13) . . . . ?
C02H N00N C33 C03O -174.1(12) . . . . ?
C02J C02S C02W C02A -2.4(14) . . . . ?
C02L P00B N00M C00U -177(2) . . . . ?
C02L P00B N00M C00V -169(3) . . . . ?
C02L P00B C017 C011 89.0(5) . . . . ?
C02L P00B C025 C022 -76.9(7) . . . . ?
C02L P00B C025 C03I 99.0(8) . . . . ?
C02L C02U C03H C03J -1.3(15) . . . . ?
C02L C03D C03U C03J 13(3) . . . . ?
C02N C032 C2 O1AA -179.7(12) . . . . ?
C02N C032 C2 O5 0(2) . . . . ?
C02O C03L C03Y C03M 8(2) . . . . ?
C02Q C01Q C02T C03N 2.5(13) . . . . ?
C02R C02E C6 O1 -0.9(14) . . . . ?
C02R C02E C6 O3 178.3(10) . . . . ?
C02T C01Q C02Q C03A -2.4(11) . . . . ?
C02U C02L C03D C03U -5(2) . . . . ?
C02U C03H C03J C03U 9(2) . . . . ?
C02V C022 C025 P00B 174.8(6) . . . . ?
C02V C022 C025 C03I -1.1(12) . . . . ?
C02V C03G C03V C03I 4(2) . . . . ?
C02X C01Y C03M C03Y -7.5(16) . . . . ?
C02X C02O C03L C03Y -8.4(18) . . . . ?
C02Z N00T C02M C03K -64.4(16) . . . . ?
C02Z N00T C31 C0AB 60(2) . . . . ?
C030 N00T C02M C03K 68.5(19) . . . . ?
C031 C02G C035 C02Y 3.0(12) . . . . ?
C031 C037 C03E C02Y -0.6(14) . . . . ?
C032 C2 O1AA C11 171.9(8) . . . . ?
C033 C026 C028 P009 -179.0(6) . . . . ?
C033 C026 C028 C03X 1.2(14) . . . . ?
C033 C03P C040 C03X 6(3) . . . . ?
C034 N00L C02K C17 178.4(10) . . . . ?
C034 N00L C34 C11 169.5(13) . . . . ?
C035 C02G C031 C037 -4.5(11) . . . . ?
C035 C02Y C03E C037 -1.0(15) . . . . ?
C03A C02I C03N C02T 0.2(14) . . . . ?
C03C N00T C02M C03K -177.7(12) . . . . ?
C03C N00T C31 C0AB 176.4(14) . . . . ?
C03D C02L C02U C03H -0.9(14) . . . . ?
C03E C02Y C035 C02G -0.1(14) . . . . ?
C03H C03J C03U C03D -15(3) . . . . ?
C03K O00V C027 C01X 175.9(8) . . . . ?
C03K O00V C027 O03S -9.1(17) . . . . ?
C03L C02O C02X C01Y 0.7(14) . . . . ?
C03M C01Y C02X C02O 7.3(13) . . . . ?
C03N C02I C03A C02Q -0.2(15) . . . . ?
C2 O1AA C11 C34 179.6(10) . . . . ?
O1AA C11 C34 N00L 89.9(17) . . . . ?
O5 C2 O1AA C11 -7.6(15) . . . . ?
C6 C02E C02R C01M 179.4(12) . . . . ?
C6 O1 C0AA C01D -178.7(9) . . . . ?
C0AA O1 C6 C02E 173.6(7) . . . . ?
C0AA O1 C6 O3 -5.6(14) . . . . ?
O3A C6A O1A C0AB 6(3) . . . . ?
O3A C6A C1 C3 5(3) . . . . ?
O3A C6A C1 C7 179(2) . . . . ?
C6A O1A C0AB C31 -176.1(17) . . . . ?
C6A C1 C3 C4 177(2) . . . . ?
C6A C1 C7 C5 178.2(19) . . . . ?
O1A C6A C1 C3 -176.3(18) . . . . ?
O1A C6A C1 C7 -2(3) . . . . ?
O1A C0AB C31 N00T -73(2) . . . . ?
C1 C6A O1A C0AB -173.1(16) . . . . ?
C1 C3 C4 C0 2(4) . . . . ?
C1 C3 C4 Cl4A 174.6(19) . . . . ?
C3 C1 C7 C5 -8(4) . . . . ?
C3 C4 C0 N00J -172(3) . . . . ?
C3 C4 C0 C5 -3(5) . . . . ?
C4 C0 C5 C7 -1(5) . . . . ?
C4 C0 C5 Cl5A -172(2) . . . . ?
C0 C5 C7 C1 7(4) . . . . ?
C7 C1 C3 C4 3(4) . . . . ?
Cl5A C5 C7 C1 177.1(19) . . . . ?
Cl4A C4 C0 N00J 16(4) . . . . ?
Cl4A C4 C0 C5 -176(2) . . . . ?
C8 O00W C23 O03T 4(3) . . . . ?
C8 O00W C23 C27 -173.7(14) . . . . ?
O00W C8 C28 N00I -78.5(14) . . . . ?
O00W C23 C27 C12 175(2) . . . . ?
O00W C23 C27 C16 -1(4) . . . . ?
C23 C27 C12 C13 -179.3(19) . . . . ?
C23 C27 C16 C15 -172(2) . . . . ?
O03T C23 C27 C12 -3(4) . . . . ?
O03T C23 C27 C16 -179(3) . . . . ?
C27 C12 C13 Cl6A 176(2) . . . . ?
C27 C12 C13 C14 -10(4) . . . . ?
C12 C27 C16 C15 12(5) . . . . ?
C12 C13 C14 C15 13(4) . . . . ?
C12 C13 C14 N00Q -176(2) . . . . ?
C13 C14 C15 C16 -3(4) . . . . ?
C13 C14 C15 Cl7A 168(2) . . . . ?
C13 C14 N00Q P00C -169.2(16) . . . . ?
Cl6A C13 C14 C15 -173.6(18) . . . . ?
Cl6A C13 C14 N00Q -2(4) . . . . ?
C14 C15 C16 C27 -8(5) . . . . ?
C15 C14 N00Q P00C -1(5) . . . . ?
C16 C27 C12 C13 -3(4) . . . . ?
Cl7A C15 C16 C27 180(3) . . . . ?
N00Q P00C C01H C016 35.3(6) . . . . ?
N00Q P00C C01Q C02Q -47.5(6) . . . . ?
N00Q P00C C01Q C02T 139.3(7) . . . . ?
N00Q P00C C02G C031 -4.8(7) . . . . ?
N00Q P00C C02G C035 175.8(6) . . . . ?
N00Q C019 C01A Cl6 -13(2) . . . . ?
N00Q C019 C01A C01L 164.2(18) . . . . ?
N00Q C019 C01U Cl7 13(2) . . . . ?
N00Q C019 C01U C02D -168.3(13) . . . . ?
N00Q C14 C15 C16 -172(3) . . . . ?
N00Q C14 C15 Cl7A -1(5) . . . . ?
C17 O0 C18 C01S -171.5(11) . . . . ?
C17 O0 C18 O2 7(2) . . . . ?
C18 C01S C021 C018 -174.1(18) . . . . ?
C18 O0 C17 C02K -179.8(11) . . . . ?
Cl1A C018 C021 C01S -178.0(15) . . . . ?
ClA C19 C1B C01T -177.5(18) . . . . ?
C00T C00X C1A C01T 10(2) . . . . ?
C00T C19 C1B C01T 3(4) . . . . ?
C00X C00T C19 ClA -173.1(17) . . . . ?
C00X C00T C19 C1B 6(3) . . . . ?
C00X C1A C01T C00R 179.2(12) . . . . ?
C00X C1A C01T C1B 0(2) . . . . ?
C19 C00T C00X C1A -13(2) . . . . ?
C19 C00T C00X Cl1B 177.4(17) . . . . ?
C1A C01T C1B C19 -7(3) . . . . ?
C01T C00R O012 C03O 174.9(9) . . . . ?
Cl1B C00X C1A C01T 179.9(11) . . . . ?
O5A C2A O1AB C11A 8(2) . . . . ?
O5A C2A C20 C1C 2(3) . . . . ?
O5A C2A C20 C1F -177.3(16) . . . . ?
C2A O1AB C11A C02P -176.3(10) . . . . ?
C2A C20 C1C C1D -176(2) . . . . ?
C2A C20 C1F C1E 179.4(15) . . . . ?
O1AB C2A C20 C1C -178.5(16) . . . . ?
O1AB C2A C20 C1F 2(2) . . . . ?
C20 C2A O1AB C11A -171.2(11) . . . . ?
C20 C1C C1D Cl3A 179(2) . . . . ?
C20 C1C C1D C00V -9(5) . . . . ?
C1C C20 C1F C1E 0(3) . . . . ?
C1C C1D C00V N00M -165(3) . . . . ?
C1C C1D C00V C1E 11(6) . . . . ?
C1F C20 C1C C1D 3(3) . . . . ?
C1F C1E C00V N00M 169(2) . . . . ?
C1F C1E C00V C1D -7(5) . . . . ?
Cl2A C1E C1F C20 178.7(15) . . . . ?
Cl2A C1E C00V N00M -7(4) . . . . ?
Cl2A C1E C00V C1D 176(3) . . . . ?
Cl3A C1D C00V N00M 7(6) . . . . ?
Cl3A C1D C00V C1E -177(3) . . . . ?
C00V C1E C1F C20 2(3) . . . . ?
C10 O23 C26 C9 69(8) . . . . ?
C26 O23 C10 C38 126(4) . . . . ?
C28 C8 O00W C23 -178.6(14) . . . . ?
C29 N00I C28 C8 -56.5(18) . . . . ?
C30 N00T C31 C0AB -51(2) . . . . ?
C32 N00N C33 C03O 70.9(17) . . . . ?
C35 N00L C34 C11 52(3) . . . . ?


_olex2_exptl_crystal_mounting_method loop
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_NdpP2
_database_code_depnum_ccdc_archive 'CCDC 2342818'
loop_
_audit_author_name
_audit_author_address
'Masahiro Yamashina'
;Tokyo Institute of Technology
Japan
;
_audit_update_record             
;
2024-03-24 deposited with the CCDC.	2024-07-30 downloaded from the CCDC.
;
_audit_creation_date             2023-12-01
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C50 H54 Cl4 N4 O4 P2, 2(Cl)'
_chemical_formula_sum            'C50 H54 Cl6 N4 O4 P2'
_chemical_formula_weight         1049.61
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C11 H10 N O'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   9.4418(3)
_cell_length_b                   17.2643(12)
_cell_length_c                   17.5420(10)
_cell_angle_alpha                78.146(5)
_cell_angle_beta                 78.602(4)
_cell_angle_gamma                81.396(4)
_cell_volume                     2725.5(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5451
_cell_measurement_temperature    123
_cell_measurement_theta_max      70.5530
_cell_measurement_theta_min      2.6270
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.789
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.84686
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.95a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.279
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1092
_exptl_crystal_size_max          0.251
_exptl_crystal_size_mid          0.133
_exptl_crystal_size_min          0.082
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0974
_diffrn_reflns_av_unetI/netI     0.0964
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            27888
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        67.075
_diffrn_reflns_theta_max         67.075
_diffrn_reflns_theta_min         2.613
_diffrn_ambient_temperature      123
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -80.00  -2.00   0.50    7.70    --  -38.95 109.00-157.00  156
  2  ω     24.00  77.00   0.50    7.70    --   38.95-109.00 105.00  106
  3  ω   -120.00 -83.00   0.50   25.40    -- -102.00-109.00 105.00   74
  4  ω   -108.00 -60.00   0.50   25.40    -- -102.00 109.00-157.00   96
  5  ω     96.00 128.00   0.50   25.40    --  107.86 109.00-157.00   64
  6  ω     30.00 107.00   0.50   25.40    --  107.86-109.00 105.00  154
  7  ω   -115.00 -83.00   0.50    7.70    --  -38.95-178.00  60.00   64
  8  ω    -79.00 -42.00   0.50    7.70    --  -38.95-178.00  60.00   74
  9  ω      4.00  42.00   0.50    7.70    --  -38.95  19.00 -60.00   76
 10  ω    -33.00  41.00   0.50    7.70    --  -38.95  37.00   0.00  148
 11  ω    -30.00  11.00   0.50    7.70    --   38.95 -19.00 -60.00   82
 12  ω     96.00 121.00   0.50    7.70    --   38.95 178.00-120.00   50
 13  ω    -45.00 -19.00   0.50    7.70    --   38.95 -19.00   0.00   52
 14  ω      7.00 120.00   0.50    7.70    --   38.95  37.00 -90.00  226
 15  ω    -45.00   8.00   0.50    7.70    --   38.95 -19.00  30.00  106
 16  ω   -105.00 -76.00   0.50   25.40    -- -102.00 125.00 120.00   58
 17  ω   -171.00-141.00   0.50   25.40    -- -102.00 -77.00 150.00   60
 18  ω   -174.00 -68.00   0.50   25.40    -- -102.00 -77.00 120.00  212
 19  ω   -135.00 -69.00   0.50   25.40    -- -102.00 -77.00 150.00  132
 20  ω    -70.00 -44.00   0.50   25.40    -- -102.00  61.00  30.00   52
 21  ω    -89.00 -27.00   0.50   25.40    -- -102.00 125.00   0.00  124
 22  ω   -102.00 -75.00   0.50   25.40    -- -102.00 -30.00  60.00   54
 23  ω    -61.00 -26.00   0.50   25.40    -- -102.00 147.00  98.53   70
 24  ω   -120.00 -93.00   0.50   25.40    -- -102.00 137.00  69.31   54
 25  ω   -128.00 -91.00   0.50   25.40    -- -102.00 147.00  98.53   74
 26  ω   -159.00 -73.00   0.50   25.40    -- -102.00 -45.00   0.00  172
 27  ω    -61.00 -28.00   0.50   25.40    -- -102.00 125.00 120.00   66
 28  ω    -73.00 -30.00   0.50   25.40    -- -102.00  61.00   0.00   86
 29  ω   -170.00-126.00   0.50   25.40    -- -102.00 -30.00  60.00   88
 30  ω     40.00 105.00   0.50   25.40    --  107.86 -94.00  30.00  130
 31  ω     32.00  58.00   0.50   25.40    --  107.86-125.00   0.00   52
 32  ω     37.00  78.00   0.50   25.40    --  107.86 -61.00-180.00   82
 33  ω     74.00 178.00   0.50   25.40    --  107.86  77.00 -90.00  208
 34  ω     40.00  74.00   0.50   25.40    --  107.86 -61.00  90.00   68
 35  ω     37.00 101.00   0.50   25.40    --  107.86 -94.00 -30.00  128
 36  ω    141.00 166.00   0.50   25.40    --  107.86  61.00-180.00   50
 37  ω    116.00 177.00   0.50   25.40    --  107.86  45.00   0.00  122
 38  ω     80.00 133.00   0.50   25.40    --  107.86  61.00-180.00  106
 39  ω     36.00 105.00   0.50   25.40    --  107.86 -94.00-120.00  138
 40  ω     33.00  58.00   0.50   25.40    --  107.86 -61.00  60.00   50
 41  ω     68.00 107.00   0.50   25.40    --  107.86-125.00   0.00   78
 42  ω     38.00  67.00   0.50   25.40    --  107.86 -61.00 150.00   58
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0183328000
_diffrn_orient_matrix_UB_12      0.0533687000
_diffrn_orient_matrix_UB_13      -0.0801809000
_diffrn_orient_matrix_UB_21      -0.0193929000
_diffrn_orient_matrix_UB_22      0.0745469000
_diffrn_orient_matrix_UB_23      0.0381714000
_diffrn_orient_matrix_UB_31      0.1653919000
_diffrn_orient_matrix_UB_32      0.0040945000
_diffrn_orient_matrix_UB_33      -0.0203268000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5909
_reflns_number_total             9693
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.43.95a (Rigaku OD, 2023)'
_computing_data_collection       
'CrysAlisPro system (CCD 43.95a 64-bit (release 03-11-2023))'
_computing_data_reduction        'CrysAlisPro 1.171.43.95a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2016/6 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.855
_refine_diff_density_min         -0.787
_refine_diff_density_rms         0.136
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     601
_refine_ls_number_reflns         9693
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1725
_refine_ls_R_factor_gt           0.1280
_refine_ls_restrained_S_all      1.045
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1707P)²+26.6498P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3646
_refine_ls_wR_factor_ref         0.3917
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C00S(H00A,H00B), C011(H01A,H01B), C01A(H01C,H01D), C01C(H01F,H01G), C01F(H01J,
 H01K), C01P(H01T,H01U)
2.b Aromatic/amide H refined with riding coordinates:
 C00F(H00F), C00H(H00H), C00P(H00P), C00X(H00X), C012(H012), C013(H013),
 C014(H014), C015(H015), C016(H016), C017(H017), C018(H018), C019(H019),
 C01B(H01E), C01D(H01H), C01E(H01I), C01G(H01L), C01H(H01M), C01J(H01N),
 C01K(H01O), C01L(H01P), C01M(H01Q), C01N(H01R), C01O(H01S), C01Q(H01V)
2.c Idealised Me refined as rotating group:
 C01R(H01W,H01X,H01Y), C01S(H01Z,H,HA), C01T(H01,HB,HC), C01U(H1,HD,HE),
 C01V(H2,HF,HG), C01W(H3,HH,HI)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
P01 P 0.5726(2) 0.59587(15) 0.26974(13) 0.0350(5) Uani 1 1 d . . . . .
P02 P 0.4357(2) 0.37347(15) 0.23861(13) 0.0364(6) Uani 1 1 d . . . . .
Cl03 Cl 0.7033(3) 0.79609(15) 0.13397(16) 0.0505(6) Uani 1 1 d . . . . .
Cl04 Cl 0.8768(3) 0.47891(15) 0.17680(17) 0.0517(7) Uani 1 1 d . . . . .
Cl05 Cl 0.1302(3) 0.49447(16) 0.30631(17) 0.0543(7) Uani 1 1 d . . . . .
Cl06 Cl 0.2870(3) 0.17911(18) 0.3916(2) 0.0708(9) Uani 1 1 d . . . . .
O009 O 1.2570(7) 0.7586(4) 0.0288(4) 0.0444(16) Uani 1 1 d . . . . .
O00A O -0.2768(7) 0.2339(4) 0.4834(4) 0.0518(18) Uani 1 1 d . . . . .
O00B O 1.3362(7) 0.6287(5) 0.0391(5) 0.0536(19) Uani 1 1 d . . . . .
O00C O -0.3417(8) 0.3630(5) 0.4490(5) 0.057(2) Uani 1 1 d . . . . .
N00D N 0.6559(8) 0.6267(5) 0.1856(4) 0.0366(17) Uani 1 1 d . . . . .
N1 N 0.3468(8) 0.3428(5) 0.3211(4) 0.0393(18) Uani 1 1 d . . . . .
C00F C 0.7119(9) 0.6828(6) 0.3408(6) 0.039(2) Uani 1 1 d . . . . .
H00F H 0.706995 0.720652 0.294948 0.047 Uiso 1 1 calc R U . . .
C00G C 0.2000(10) 0.3342(6) 0.3469(5) 0.037(2) Uani 1 1 d . . . . .
C00H C 1.0523(11) 0.5916(6) 0.1137(5) 0.041(2) Uani 1 1 d . . . . .
H00H H 1.124132 0.549087 0.107519 0.049 Uiso 1 1 calc R U . . .
C00I C 0.0896(11) 0.3969(6) 0.3453(5) 0.044(2) Uani 1 1 d . . . . .
C00J C 0.9135(10) 0.5764(6) 0.1478(6) 0.041(2) Uani 1 1 d . . . . .
C00K C 0.6088(10) 0.3156(6) 0.2300(6) 0.041(2) Uani 1 1 d . . . . .
C00M C 0.8390(10) 0.7156(6) 0.1308(5) 0.039(2) Uani 1 1 d . . . . .
C00N C 0.6542(9) 0.6098(6) 0.3495(5) 0.035(2) Uani 1 1 d . . . . .
C00O C 1.2428(10) 0.6811(6) 0.0495(6) 0.040(2) Uani 1 1 d . . . . .
C00P C -0.0538(11) 0.3889(6) 0.3775(5) 0.043(2) Uani 1 1 d . . . . .
H00P H -0.123654 0.433067 0.374975 0.051 Uiso 1 1 calc R U . . .
C00Q C 0.3966(9) 0.6525(6) 0.2799(5) 0.038(2) Uani 1 1 d . . . . .
C00R C 0.7984(10) 0.6393(6) 0.1575(5) 0.039(2) Uani 1 1 d . . . . .
C00S C 0.4813(10) 0.4747(6) 0.2192(5) 0.039(2) Uani 1 1 d . . . . .
H00A H 0.556215 0.482437 0.172641 0.046 Uiso 1 1 calc R U . . .
H00B H 0.396189 0.511631 0.209014 0.046 Uiso 1 1 calc R U . . .
C00T C 1.0885(10) 0.6691(6) 0.0879(5) 0.038(2) Uani 1 1 d . . . . .
N00U N 1.3185(11) 0.9181(6) -0.0831(6) 0.061(3) Uani 1 1 d . . . . .
C00V C -0.0921(10) 0.3143(6) 0.4135(5) 0.041(2) Uani 1 1 d . . . . .
C00W C -0.2504(11) 0.3081(6) 0.4489(6) 0.046(2) Uani 1 1 d . . . . .
C00X C 0.3033(10) 0.2865(7) 0.1649(6) 0.047(2) Uani 1 1 d . . . . .
H00X H 0.310752 0.247597 0.209692 0.057 Uiso 1 1 calc R U . . .
C00Y C 0.1542(11) 0.2606(6) 0.3836(6) 0.047(2) Uani 1 1 d . . . . .
N00Z N -0.3781(12) 0.1000(6) 0.6262(6) 0.070(3) Uani 1 1 d . . . . .
C010 C 0.3557(9) 0.3602(6) 0.1583(5) 0.041(2) Uani 1 1 d . . . . .
C011 C 0.5351(10) 0.4916(6) 0.2895(5) 0.038(2) Uani 1 1 d . . . . .
H01A H 0.622984 0.456497 0.298329 0.046 Uiso 1 1 calc R U . . .
H01B H 0.462011 0.481849 0.336676 0.046 Uiso 1 1 calc R U . . .
C012 C 0.3000(10) 0.6422(6) 0.3519(6) 0.044(2) Uani 1 1 d . . . . .
H012 H 0.327173 0.605507 0.394846 0.053 Uiso 1 1 calc R U . . .
C013 C 0.9801(11) 0.7317(7) 0.0963(6) 0.045(2) Uani 1 1 d . . . . .
H013 H 1.001201 0.784028 0.079144 0.054 Uiso 1 1 calc R U . . .
C014 C 0.6610(10) 0.5541(7) 0.4181(6) 0.044(2) Uani 1 1 d . . . . .
H014 H 0.619690 0.506824 0.425938 0.053 Uiso 1 1 calc R U . . .
C015 C 0.7116(10) 0.3288(6) 0.1596(6) 0.045(2) Uani 1 1 d . . . . .
H015 H 0.689148 0.367922 0.117237 0.054 Uiso 1 1 calc R U . . .
C016 C 0.3512(11) 0.7064(7) 0.2163(6) 0.049(3) Uani 1 1 d . . . . .
H016 H 0.412817 0.711972 0.167575 0.058 Uiso 1 1 calc R U . . .
C017 C 0.3437(10) 0.4188(7) 0.0901(6) 0.049(3) Uani 1 1 d . . . . .
H017 H 0.379840 0.467435 0.083694 0.059 Uiso 1 1 calc R U . . .
C018 C 0.7863(12) 0.6398(8) 0.4658(6) 0.055(3) Uani 1 1 d . . . . .
H018 H 0.832985 0.648878 0.504543 0.066 Uiso 1 1 calc R U . . .
C019 C 0.7750(12) 0.6982(7) 0.3994(6) 0.053(3) Uani 1 1 d . . . . .
H019 H 0.809507 0.746946 0.394619 0.064 Uiso 1 1 calc R U . . .
C01A C 1.4001(12) 0.8667(7) -0.0223(7) 0.059(3) Uani 1 1 d . . . . .
H01C H 1.360123 0.882684 0.028187 0.070 Uiso 1 1 calc R U . . .
H01D H 1.500333 0.878422 -0.035856 0.070 Uiso 1 1 calc R U . . .
C01B C 0.6473(11) 0.2564(7) 0.2916(6) 0.048(2) Uani 1 1 d . . . . .
H01E H 0.580323 0.247460 0.338181 0.057 Uiso 1 1 calc R U . . .
C01C C 1.4009(10) 0.7781(7) -0.0113(6) 0.048(2) Uani 1 1 d . . . . .
H01F H 1.423926 0.761159 -0.062130 0.057 Uiso 1 1 calc R U . . .
H01G H 1.473539 0.751155 0.020234 0.057 Uiso 1 1 calc R U . . .
C01D C 0.2191(11) 0.7511(7) 0.2234(7) 0.052(3) Uani 1 1 d . . . . .
H01H H 0.192417 0.787773 0.180383 0.063 Uiso 1 1 calc R U . . .
C01E C 0.0098(12) 0.2492(6) 0.4174(6) 0.051(3) Uani 1 1 d . . . . .
H01I H -0.015899 0.198905 0.441697 0.061 Uiso 1 1 calc R U . . .
C01F C -0.4232(11) 0.2264(7) 0.5239(7) 0.053(3) Uani 1 1 d . . . . .
H01J H -0.490512 0.248693 0.487718 0.064 Uiso 1 1 calc R U . . .
H01K H -0.444484 0.255875 0.567077 0.064 Uiso 1 1 calc R U . . .
C01G C 0.2267(12) 0.3309(9) 0.0412(7) 0.064(4) Uani 1 1 d . . . . .
H01L H 0.180862 0.321694 0.002152 0.077 Uiso 1 1 calc R U . . .
C01H C 0.8821(11) 0.2249(8) 0.2165(7) 0.062(3) Uani 1 1 d . . . . .
H01M H 0.973298 0.195380 0.212020 0.074 Uiso 1 1 calc R U . . .
C01J C 0.8467(11) 0.2831(7) 0.1538(7) 0.052(3) Uani 1 1 d . . . . .
H01N H 0.914025 0.291686 0.107331 0.063 Uiso 1 1 calc R U . . .
C01K C 0.1247(12) 0.7416(8) 0.2954(7) 0.060(3) Uani 1 1 d . . . . .
H01O H 0.034997 0.772465 0.300413 0.072 Uiso 1 1 calc R U . . .
C01L C 0.7813(13) 0.2102(8) 0.2867(7) 0.061(3) Uani 1 1 d . . . . .
H01P H 0.803571 0.170663 0.328775 0.074 Uiso 1 1 calc R U . . .
C01M C 0.2409(11) 0.2716(8) 0.1052(7) 0.059(3) Uani 1 1 d . . . . .
H01Q H 0.209162 0.222343 0.108506 0.071 Uiso 1 1 calc R U . . .
C01N C 0.1622(11) 0.6868(7) 0.3598(8) 0.058(3) Uani 1 1 d . . . . .
H01R H 0.097477 0.679601 0.407436 0.069 Uiso 1 1 calc R U . . .
C01O C 0.2758(13) 0.4016(9) 0.0323(7) 0.064(3) Uani 1 1 d . . . . .
H01S H 0.264742 0.439648 -0.012646 0.077 Uiso 1 1 calc R U . . .
C01P C -0.4421(13) 0.1405(8) 0.5555(8) 0.066(3) Uani 1 1 d . . . . .
H01T H -0.545603 0.135932 0.567890 0.080 Uiso 1 1 calc R U . . .
H01U H -0.401521 0.110962 0.513253 0.080 Uiso 1 1 calc R U . . .
C01Q C 0.7310(13) 0.5700(8) 0.4754(6) 0.058(3) Uani 1 1 d . . . . .
H01V H 0.739628 0.532011 0.520754 0.069 Uiso 1 1 calc R U . . .
C01R C -0.2157(14) 0.1065(8) 0.6132(9) 0.076(4) Uani 1 1 d . . . . .
H01W H -0.166778 0.080106 0.570547 0.113 Uiso 1 1 calc R U . . .
H01X H -0.178295 0.081858 0.660574 0.113 Uiso 1 1 calc R U . . .
H01Y H -0.199548 0.161637 0.600318 0.113 Uiso 1 1 calc R U . . .
C01S C 1.1561(12) 0.9070(8) -0.0662(9) 0.067(3) Uani 1 1 d . . . . .
H01Z H 1.145003 0.854010 -0.071456 0.100 Uiso 1 1 calc R U . . .
H H 1.106924 0.944979 -0.103276 0.100 Uiso 1 1 calc R U . . .
HA H 1.114939 0.914910 -0.013447 0.100 Uiso 1 1 calc R U . . .
C01T C 1.3300(17) 1.0039(8) -0.0816(10) 0.087(5) Uani 1 1 d . . . . .
H01 H 1.287064 1.015435 -0.030191 0.131 Uiso 1 1 calc R U . . .
HB H 1.279792 1.037919 -0.120690 0.131 Uiso 1 1 calc R U . . .
HC H 1.430568 1.012842 -0.092787 0.131 Uiso 1 1 calc R U . . .
C01U C 1.3806(16) 0.9003(9) -0.1636(7) 0.075(4) Uani 1 1 d . . . . .
H1 H 1.473589 0.920021 -0.181307 0.112 Uiso 1 1 calc R U . . .
HD H 1.316083 0.925758 -0.199684 0.112 Uiso 1 1 calc R U . . .
HE H 1.391906 0.843797 -0.161658 0.112 Uiso 1 1 calc R U . . .
C01V C -0.4466(13) 0.1372(8) 0.6982(7) 0.067(3) Uani 1 1 d . . . . .
H2 H -0.427305 0.191766 0.688461 0.100 Uiso 1 1 calc R U . . .
HF H -0.405925 0.108428 0.743305 0.100 Uiso 1 1 calc R U . . .
HG H -0.549718 0.134989 0.708321 0.100 Uiso 1 1 calc R U . . .
C01W C -0.4023(18) 0.0158(8) 0.6420(9) 0.088(5) Uani 1 1 d . . . . .
H3 H -0.504814 0.011598 0.653492 0.132 Uiso 1 1 calc R U . . .
HH H -0.358549 -0.011815 0.686459 0.132 Uiso 1 1 calc R U . . .
HI H -0.359208 -0.007445 0.596376 0.132 Uiso 1 1 calc R U . . .
Cl1 Cl -0.8069(4) 0.0818(3) 0.7009(3) 0.0968(13) Uani 1 1 d . . . . .
Cl2 Cl 1.7196(5) 0.9774(3) -0.1400(3) 0.1155(16) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P01 N00D 1.558(7) . ?
P01 C00N 1.797(9) . ?
P01 C00Q 1.794(9) . ?
P01 C011 1.837(10) . ?
P02 N1 1.554(7) . ?
P02 C00K 1.780(10) . ?
P02 C00S 1.811(10) . ?
P02 C010 1.792(10) . ?
Cl03 C00M 1.746(10) . ?
Cl04 C00J 1.722(10) . ?
Cl05 C00I 1.751(10) . ?
Cl06 C00Y 1.741(11) . ?
O009 C00O 1.332(12) . ?
O009 C01C 1.454(10) . ?
O00A C00W 1.337(12) . ?
O00A C01F 1.435(11) . ?
O00B C00O 1.182(12) . ?
O00C C00W 1.182(12) . ?
N00D C00R 1.371(11) . ?
N1 C00G 1.391(11) . ?
C00F H00F 0.9300 . ?
C00F C00N 1.415(13) . ?
C00F C019 1.373(14) . ?
C00G C00I 1.386(14) . ?
C00G C00Y 1.392(14) . ?
C00H H00H 0.9300 . ?
C00H C00J 1.368(13) . ?
C00H C00T 1.392(13) . ?
C00I C00P 1.376(14) . ?
C00J C00R 1.427(14) . ?
C00K C015 1.413(14) . ?
C00K C01B 1.391(14) . ?
C00M C00R 1.389(14) . ?
C00M C013 1.393(13) . ?
C00N C014 1.383(13) . ?
C00O C00T 1.505(12) . ?
C00P H00P 0.9300 . ?
C00P C00V 1.380(14) . ?
C00Q C012 1.401(13) . ?
C00Q C016 1.391(14) . ?
C00S H00A 0.9700 . ?
C00S H00B 0.9700 . ?
C00S C011 1.517(13) . ?
C00T C013 1.383(14) . ?
N00U C01A 1.499(16) . ?
N00U C01S 1.537(14) . ?
N00U C01T 1.507(16) . ?
N00U C01U 1.493(16) . ?
C00V C00W 1.512(13) . ?
C00V C01E 1.366(15) . ?
C00X H00X 0.9300 . ?
C00X C010 1.408(15) . ?
C00X C01M 1.381(15) . ?
C00Y C01E 1.400(14) . ?
N00Z C01P 1.485(18) . ?
N00Z C01R 1.523(16) . ?
N00Z C01V 1.521(16) . ?
N00Z C01W 1.467(16) . ?
C010 C017 1.411(14) . ?
C011 H01A 0.9700 . ?
C011 H01B 0.9700 . ?
C012 H012 0.9300 . ?
C012 C01N 1.407(14) . ?
C013 H013 0.9300 . ?
C014 H014 0.9300 . ?
C014 C01Q 1.398(15) . ?
C015 H015 0.9300 . ?
C015 C01J 1.394(14) . ?
C016 H016 0.9300 . ?
C016 C01D 1.363(14) . ?
C017 H017 0.9300 . ?
C017 C01O 1.402(15) . ?
C018 H018 0.9300 . ?
C018 C019 1.385(16) . ?
C018 C01Q 1.350(16) . ?
C019 H019 0.9300 . ?
C01A H01C 0.9700 . ?
C01A H01D 0.9700 . ?
C01A C01C 1.501(16) . ?
C01B H01E 0.9300 . ?
C01B C01L 1.389(15) . ?
C01C H01F 0.9700 . ?
C01C H01G 0.9700 . ?
C01D H01H 0.9300 . ?
C01D C01K 1.390(16) . ?
C01E H01I 0.9300 . ?
C01F H01J 0.9700 . ?
C01F H01K 0.9700 . ?
C01F C01P 1.498(16) . ?
C01G H01L 0.9300 . ?
C01G C01M 1.369(18) . ?
C01G C01O 1.338(19) . ?
C01H H01M 0.9300 . ?
C01H C01J 1.386(17) . ?
C01H C01L 1.403(16) . ?
C01J H01N 0.9300 . ?
C01K H01O 0.9300 . ?
C01K C01N 1.384(17) . ?
C01L H01P 0.9300 . ?
C01M H01Q 0.9300 . ?
C01N H01R 0.9300 . ?
C01O H01S 0.9300 . ?
C01P H01T 0.9700 . ?
C01P H01U 0.9700 . ?
C01Q H01V 0.9300 . ?
C01R H01W 0.9600 . ?
C01R H01X 0.9600 . ?
C01R H01Y 0.9600 . ?
C01S H01Z 0.9600 . ?
C01S H 0.9600 . ?
C01S HA 0.9600 . ?
C01T H01 0.9600 . ?
C01T HB 0.9600 . ?
C01T HC 0.9600 . ?
C01U H1 0.9600 . ?
C01U HD 0.9600 . ?
C01U HE 0.9600 . ?
C01V H2 0.9600 . ?
C01V HF 0.9600 . ?
C01V HG 0.9600 . ?
C01W H3 0.9600 . ?
C01W HH 0.9600 . ?
C01W HI 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N00D P01 C00N 114.7(4) . . ?
N00D P01 C00Q 107.3(4) . . ?
N00D P01 C011 115.9(4) . . ?
C00N P01 C011 107.4(4) . . ?
C00Q P01 C00N 106.0(4) . . ?
C00Q P01 C011 104.8(4) . . ?
N1 P02 C00K 108.0(5) . . ?
N1 P02 C00S 117.4(4) . . ?
N1 P02 C010 113.1(4) . . ?
C00K P02 C00S 103.2(4) . . ?
C00K P02 C010 105.8(4) . . ?
C010 P02 C00S 108.3(5) . . ?
C00O O009 C01C 115.4(8) . . ?
C00W O00A C01F 114.9(8) . . ?
C00R N00D P01 132.5(6) . . ?
C00G N1 P02 132.5(7) . . ?
C00N C00F H00F 119.7 . . ?
C019 C00F H00F 119.7 . . ?
C019 C00F C00N 120.5(10) . . ?
N1 C00G C00Y 121.2(9) . . ?
C00I C00G N1 124.3(9) . . ?
C00I C00G C00Y 114.3(9) . . ?
C00J C00H H00H 119.2 . . ?
C00J C00H C00T 121.6(10) . . ?
C00T C00H H00H 119.2 . . ?
C00G C00I Cl05 120.2(8) . . ?
C00P C00I Cl05 115.7(8) . . ?
C00P C00I C00G 124.0(9) . . ?
C00H C00J Cl04 118.8(8) . . ?
C00H C00J C00R 121.6(9) . . ?
C00R C00J Cl04 119.5(7) . . ?
C015 C00K P02 120.4(8) . . ?
C01B C00K P02 121.5(7) . . ?
C01B C00K C015 118.0(9) . . ?
C00R C00M Cl03 118.2(7) . . ?
C00R C00M C013 123.9(9) . . ?
C013 C00M Cl03 117.7(8) . . ?
C00F C00N P01 117.0(7) . . ?
C014 C00N P01 123.7(8) . . ?
C014 C00N C00F 119.3(9) . . ?
O009 C00O C00T 110.2(8) . . ?
O00B C00O O009 125.7(9) . . ?
O00B C00O C00T 124.1(9) . . ?
C00I C00P H00P 120.6 . . ?
C00I C00P C00V 118.8(9) . . ?
C00V C00P H00P 120.6 . . ?
C012 C00Q P01 120.5(7) . . ?
C016 C00Q P01 121.1(7) . . ?
C016 C00Q C012 118.3(9) . . ?
N00D C00R C00J 123.5(9) . . ?
N00D C00R C00M 121.4(9) . . ?
C00M C00R C00J 114.9(8) . . ?
P02 C00S H00A 109.6 . . ?
P02 C00S H00B 109.6 . . ?
H00A C00S H00B 108.1 . . ?
C011 C00S P02 110.3(6) . . ?
C011 C00S H00A 109.6 . . ?
C011 C00S H00B 109.6 . . ?
C00H C00T C00O 118.6(9) . . ?
C013 C00T C00H 118.6(8) . . ?
C013 C00T C00O 122.7(9) . . ?
C01A N00U C01S 112.7(9) . . ?
C01A N00U C01T 108.0(11) . . ?
C01T N00U C01S 107.6(10) . . ?
C01U N00U C01A 110.9(10) . . ?
C01U N00U C01S 107.9(10) . . ?
C01U N00U C01T 109.8(10) . . ?
C00P C00V C00W 117.3(9) . . ?
C01E C00V C00P 121.0(9) . . ?
C01E C00V C00W 121.7(9) . . ?
O00A C00W C00V 113.0(9) . . ?
O00C C00W O00A 122.7(9) . . ?
O00C C00W C00V 124.2(9) . . ?
C010 C00X H00X 119.8 . . ?
C01M C00X H00X 119.8 . . ?
C01M C00X C010 120.5(10) . . ?
C00G C00Y Cl06 117.3(8) . . ?
C00G C00Y C01E 124.0(10) . . ?
C01E C00Y Cl06 118.6(8) . . ?
C01P N00Z C01R 111.4(9) . . ?
C01P N00Z C01V 111.5(10) . . ?
C01V N00Z C01R 106.6(11) . . ?
C01W N00Z C01P 108.2(12) . . ?
C01W N00Z C01R 109.5(11) . . ?
C01W N00Z C01V 109.7(10) . . ?
C00X C010 P02 117.0(7) . . ?
C00X C010 C017 119.3(9) . . ?
C017 C010 P02 123.7(8) . . ?
P01 C011 H01A 109.8 . . ?
P01 C011 H01B 109.8 . . ?
C00S C011 P01 109.2(6) . . ?
C00S C011 H01A 109.8 . . ?
C00S C011 H01B 109.8 . . ?
H01A C011 H01B 108.3 . . ?
C00Q C012 H012 119.8 . . ?
C00Q C012 C01N 120.4(10) . . ?
C01N C012 H012 119.8 . . ?
C00M C013 H013 120.3 . . ?
C00T C013 C00M 119.3(9) . . ?
C00T C013 H013 120.3 . . ?
C00N C014 H014 120.5 . . ?
C00N C014 C01Q 118.9(10) . . ?
C01Q C014 H014 120.5 . . ?
C00K C015 H015 120.2 . . ?
C01J C015 C00K 119.7(10) . . ?
C01J C015 H015 120.2 . . ?
C00Q C016 H016 119.0 . . ?
C01D C016 C00Q 121.9(10) . . ?
C01D C016 H016 119.0 . . ?
C010 C017 H017 121.0 . . ?
C01O C017 C010 118.0(11) . . ?
C01O C017 H017 121.0 . . ?
C019 C018 H018 119.3 . . ?
C01Q C018 H018 119.3 . . ?
C01Q C018 C019 121.4(10) . . ?
C00F C019 C018 118.9(11) . . ?
C00F C019 H019 120.6 . . ?
C018 C019 H019 120.6 . . ?
N00U C01A H01C 107.8 . . ?
N00U C01A H01D 107.8 . . ?
N00U C01A C01C 117.9(10) . . ?
H01C C01A H01D 107.2 . . ?
C01C C01A H01C 107.8 . . ?
C01C C01A H01D 107.8 . . ?
C00K C01B H01E 118.5 . . ?
C01L C01B C00K 123.0(10) . . ?
C01L C01B H01E 118.5 . . ?
O009 C01C C01A 107.8(8) . . ?
O009 C01C H01F 110.1 . . ?
O009 C01C H01G 110.1 . . ?
C01A C01C H01F 110.1 . . ?
C01A C01C H01G 110.1 . . ?
H01F C01C H01G 108.5 . . ?
C016 C01D H01H 120.3 . . ?
C016 C01D C01K 119.5(10) . . ?
C01K C01D H01H 120.3 . . ?
C00V C01E C00Y 117.9(9) . . ?
C00V C01E H01I 121.1 . . ?
C00Y C01E H01I 121.1 . . ?
O00A C01F H01J 109.7 . . ?
O00A C01F H01K 109.7 . . ?
O00A C01F C01P 110.0(9) . . ?
H01J C01F H01K 108.2 . . ?
C01P C01F H01J 109.7 . . ?
C01P C01F H01K 109.7 . . ?
C01M C01G H01L 118.5 . . ?
C01O C01G H01L 118.5 . . ?
C01O C01G C01M 122.9(11) . . ?
C01J C01H H01M 119.8 . . ?
C01J C01H C01L 120.4(11) . . ?
C01L C01H H01M 119.8 . . ?
C015 C01J H01N 119.6 . . ?
C01H C01J C015 120.9(10) . . ?
C01H C01J H01N 119.6 . . ?
C01D C01K H01O 119.5 . . ?
C01N C01K C01D 121.0(10) . . ?
C01N C01K H01O 119.5 . . ?
C01B C01L C01H 118.0(11) . . ?
C01B C01L H01P 121.0 . . ?
C01H C01L H01P 121.0 . . ?
C00X C01M H01Q 120.7 . . ?
C01G C01M C00X 118.5(12) . . ?
C01G C01M H01Q 120.7 . . ?
C012 C01N H01R 120.6 . . ?
C01K C01N C012 118.8(11) . . ?
C01K C01N H01R 120.6 . . ?
C017 C01O H01S 119.6 . . ?
C01G C01O C017 120.7(12) . . ?
C01G C01O H01S 119.6 . . ?
N00Z C01P C01F 118.7(11) . . ?
N00Z C01P H01T 107.6 . . ?
N00Z C01P H01U 107.6 . . ?
C01F C01P H01T 107.6 . . ?
C01F C01P H01U 107.6 . . ?
H01T C01P H01U 107.1 . . ?
C014 C01Q H01V 119.6 . . ?
C018 C01Q C014 120.8(11) . . ?
C018 C01Q H01V 119.6 . . ?
N00Z C01R H01W 109.5 . . ?
N00Z C01R H01X 109.5 . . ?
N00Z C01R H01Y 109.5 . . ?
H01W C01R H01X 109.5 . . ?
H01W C01R H01Y 109.5 . . ?
H01X C01R H01Y 109.5 . . ?
N00U C01S H01Z 109.5 . . ?
N00U C01S H 109.5 . . ?
N00U C01S HA 109.5 . . ?
H01Z C01S H 109.5 . . ?
H01Z C01S HA 109.5 . . ?
H C01S HA 109.5 . . ?
N00U C01T H01 109.5 . . ?
N00U C01T HB 109.5 . . ?
N00U C01T HC 109.5 . . ?
H01 C01T HB 109.5 . . ?
H01 C01T HC 109.5 . . ?
HB C01T HC 109.5 . . ?
N00U C01U H1 109.5 . . ?
N00U C01U HD 109.5 . . ?
N00U C01U HE 109.5 . . ?
H1 C01U HD 109.5 . . ?
H1 C01U HE 109.5 . . ?
HD C01U HE 109.5 . . ?
N00Z C01V H2 109.5 . . ?
N00Z C01V HF 109.5 . . ?
N00Z C01V HG 109.5 . . ?
H2 C01V HF 109.5 . . ?
H2 C01V HG 109.5 . . ?
HF C01V HG 109.5 . . ?
N00Z C01W H3 109.5 . . ?
N00Z C01W HH 109.5 . . ?
N00Z C01W HI 109.5 . . ?
H3 C01W HH 109.5 . . ?
H3 C01W HI 109.5 . . ?
HH C01W HI 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
P01 N00D C00R C00J 74.2(13) . . . . ?
P01 N00D C00R C00M -110.8(10) . . . . ?
P01 C00N C014 C01Q 178.0(8) . . . . ?
P01 C00Q C012 C01N 179.8(8) . . . . ?
P01 C00Q C016 C01D -178.6(9) . . . . ?
P02 N1 C00G C00I -63.7(13) . . . . ?
P02 N1 C00G C00Y 122.2(10) . . . . ?
P02 C00K C015 C01J 179.9(8) . . . . ?
P02 C00K C01B C01L 179.9(9) . . . . ?
P02 C00S C011 P01 -177.5(4) . . . . ?
P02 C010 C017 C01O -178.6(8) . . . . ?
Cl03 C00M C00R N00D 0.2(12) . . . . ?
Cl03 C00M C00R C00J 175.6(7) . . . . ?
Cl03 C00M C013 C00T -175.6(7) . . . . ?
Cl04 C00J C00R N00D -3.5(13) . . . . ?
Cl04 C00J C00R C00M -178.8(7) . . . . ?
Cl05 C00I C00P C00V -176.2(7) . . . . ?
Cl06 C00Y C01E C00V 177.3(8) . . . . ?
O009 C00O C00T C00H 180.0(8) . . . . ?
O009 C00O C00T C013 2.2(13) . . . . ?
O00A C01F C01P N00Z 74.5(13) . . . . ?
O00B C00O C00T C00H 0.5(15) . . . . ?
O00B C00O C00T C013 -177.3(10) . . . . ?
N00D P01 C00N C00F 40.6(8) . . . . ?
N00D P01 C00N C014 -140.4(8) . . . . ?
N00D P01 C00Q C012 -175.3(8) . . . . ?
N00D P01 C00Q C016 6.1(10) . . . . ?
N00D P01 C011 C00S -44.2(8) . . . . ?
N1 P02 C00K C015 178.1(8) . . . . ?
N1 P02 C00K C01B -2.0(10) . . . . ?
N1 P02 C00S C011 44.7(8) . . . . ?
N1 P02 C010 C00X -43.9(9) . . . . ?
N1 P02 C010 C017 136.4(8) . . . . ?
N1 C00G C00I Cl05 1.9(13) . . . . ?
N1 C00G C00I C00P -173.8(9) . . . . ?
N1 C00G C00Y Cl06 -2.9(13) . . . . ?
N1 C00G C00Y C01E 173.9(10) . . . . ?
C00F C00N C014 C01Q -3.0(14) . . . . ?
C00G C00I C00P C00V -0.3(15) . . . . ?
C00G C00Y C01E C00V 0.5(17) . . . . ?
C00H C00J C00R N00D 174.6(9) . . . . ?
C00H C00J C00R C00M -0.7(13) . . . . ?
C00H C00T C013 C00M 0.6(14) . . . . ?
C00I C00G C00Y Cl06 -177.6(7) . . . . ?
C00I C00G C00Y C01E -0.8(16) . . . . ?
C00I C00P C00V C00W 179.3(9) . . . . ?
C00I C00P C00V C01E 0.0(15) . . . . ?
C00J C00H C00T C00O -178.8(9) . . . . ?
C00J C00H C00T C013 -0.9(14) . . . . ?
C00K P02 N1 C00G -143.7(9) . . . . ?
C00K P02 C00S C011 -73.9(7) . . . . ?
C00K P02 C010 C00X 74.1(8) . . . . ?
C00K P02 C010 C017 -105.6(8) . . . . ?
C00K C015 C01J C01H -0.4(16) . . . . ?
C00K C01B C01L C01H 0.7(17) . . . . ?
C00N P01 N00D C00R 24.2(12) . . . . ?
C00N P01 C00Q C012 -52.4(9) . . . . ?
C00N P01 C00Q C016 129.0(9) . . . . ?
C00N P01 C011 C00S -173.9(6) . . . . ?
C00N C00F C019 C018 2.5(15) . . . . ?
C00N C014 C01Q C018 2.6(16) . . . . ?
C00O O009 C01C C01A -174.3(9) . . . . ?
C00O C00T C013 C00M 178.4(9) . . . . ?
C00P C00V C00W O00A -179.1(9) . . . . ?
C00P C00V C00W O00C -1.6(16) . . . . ?
C00P C00V C01E C00Y -0.1(16) . . . . ?
C00Q P01 N00D C00R 141.5(10) . . . . ?
C00Q P01 C00N C00F -77.6(7) . . . . ?
C00Q P01 C00N C014 101.4(8) . . . . ?
C00Q P01 C011 C00S 73.8(7) . . . . ?
C00Q C012 C01N C01K -0.7(17) . . . . ?
C00Q C016 C01D C01K -1.8(17) . . . . ?
C00R C00M C013 C00T -0.4(15) . . . . ?
C00S P02 N1 C00G 100.3(10) . . . . ?
C00S P02 C00K C015 -56.9(9) . . . . ?
C00S P02 C00K C01B 123.0(9) . . . . ?
C00S P02 C010 C00X -175.8(7) . . . . ?
C00S P02 C010 C017 4.5(9) . . . . ?
C00T C00H C00J Cl04 179.1(7) . . . . ?
C00T C00H C00J C00R 1.0(15) . . . . ?
N00U C01A C01C O009 -72.5(12) . . . . ?
C00W O00A C01F C01P 176.4(10) . . . . ?
C00W C00V C01E C00Y -179.4(10) . . . . ?
C00X C010 C017 C01O 1.7(14) . . . . ?
C00Y C00G C00I Cl05 176.4(7) . . . . ?
C00Y C00G C00I C00P 0.7(14) . . . . ?
C010 P02 N1 C00G -26.9(11) . . . . ?
C010 P02 C00K C015 56.8(9) . . . . ?
C010 P02 C00K C01B -123.4(9) . . . . ?
C010 P02 C00S C011 174.2(6) . . . . ?
C010 C00X C01M C01G -2.2(15) . . . . ?
C010 C017 C01O C01G -1.3(16) . . . . ?
C011 P01 N00D C00R -101.9(10) . . . . ?
C011 P01 C00N C00F 170.9(7) . . . . ?
C011 P01 C00N C014 -10.1(9) . . . . ?
C011 P01 C00Q C012 61.0(9) . . . . ?
C011 P01 C00Q C016 -117.6(9) . . . . ?
C012 C00Q C016 C01D 2.8(16) . . . . ?
C013 C00M C00R N00D -175.0(9) . . . . ?
C013 C00M C00R C00J 0.4(14) . . . . ?
C015 C00K C01B C01L -0.2(16) . . . . ?
C016 C00Q C012 C01N -1.6(16) . . . . ?
C016 C01D C01K C01N -0.6(18) . . . . ?
C019 C00F C00N P01 179.5(7) . . . . ?
C019 C00F C00N C014 0.4(13) . . . . ?
C019 C018 C01Q C014 0.4(18) . . . . ?
C01B C00K C015 C01J 0.0(14) . . . . ?
C01C O009 C00O O00B 1.2(15) . . . . ?
C01C O009 C00O C00T -178.3(8) . . . . ?
C01D C01K C01N C012 1.8(18) . . . . ?
C01E C00V C00W O00A 0.2(14) . . . . ?
C01E C00V C00W O00C 177.7(11) . . . . ?
C01F O00A C00W O00C -2.8(15) . . . . ?
C01F O00A C00W C00V 174.7(9) . . . . ?
C01J C01H C01L C01B -1.1(18) . . . . ?
C01L C01H C01J C015 0.9(18) . . . . ?
C01M C00X C010 P02 -179.7(8) . . . . ?
C01M C00X C010 C017 0.0(14) . . . . ?
C01M C01G C01O C017 -0.9(19) . . . . ?
C01O C01G C01M C00X 2.7(17) . . . . ?
C01Q C018 C019 C00F -3.0(17) . . . . ?
C01R N00Z C01P C01F -55.7(14) . . . . ?
C01S N00U C01A C01C 59.7(13) . . . . ?
C01T N00U C01A C01C 178.4(10) . . . . ?
C01U N00U C01A C01C -61.3(12) . . . . ?
C01V N00Z C01P C01F 63.2(13) . . . . ?
C01W N00Z C01P C01F -176.1(10) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.023 -0.088 0.121 26.1 7.7 ?
2 -0.249 0.000 0.500 207.2 44.3 ?
3 -0.023 0.088 0.879 26.1 7.8 ?
4 0.000 0.500 0.000 7.2 1.0 ?
5 0.133 0.156 0.033 7.2 0.2 ?
6 0.867 0.844 -0.033 7.2 0.1 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.174
_oxdiff_exptl_absorpt_empirical_full_min 0.543
