# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2022

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

data_47_0m_sq
_database_code_depnum_ccdc_archive 'CCDC 2123959'
loop_
_audit_author_name
_audit_author_address
'Jinming Fan'
;Shenzhen University
China
;
_audit_update_record             
;
2021-11-24 deposited with the CCDC.	2022-07-04 downloaded from the CCDC.
;
_audit_creation_date             2021-11-23
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C H2 Cl2), C54 H29 N7'
_chemical_formula_sum            'C56 H33 Cl4 N7'
_chemical_formula_weight         945.69
_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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   13.809(4)
_cell_length_b                   18.949(5)
_cell_length_c                   19.274(5)
_cell_angle_alpha                100.295(8)
_cell_angle_beta                 101.906(9)
_cell_angle_gamma                102.245(8)
_cell_volume                     4690(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7599
_cell_measurement_temperature    170
_cell_measurement_theta_max      25.323
_cell_measurement_theta_min      2.575
_shelx_estimated_absorpt_T_max   0.968
_shelx_estimated_absorpt_T_min   0.954
_exptl_absorpt_coefficient_mu    0.300
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6808
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1176 before and 0.0772 after correction. The Ratio of minimum to maximum transmission is 0.9133. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.339
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1944
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0939
_diffrn_reflns_av_unetI/netI     0.1155
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            53639
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.504
_diffrn_reflns_theta_min         1.933
_diffrn_ambient_temperature      170.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9954
_reflns_number_total             19020
_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       'SAINT V8.40A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.046
_refine_diff_density_min         -0.946
_refine_diff_density_rms         0.074
_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     1207
_refine_ls_number_reflns         19020
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1579
_refine_ls_R_factor_gt           0.0805
_refine_ls_restrained_S_all      1.038
_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)+(0.1087P)²+3.6062P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2005
_refine_ls_wR_factor_ref         0.2498
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C03N(H03N,H03O), C03O(H03D,H03G), C03P(H03A,H03B), C03T(H03P,H03R)
2.b Aromatic/amide H refined with riding coordinates:
 C00Q(H00Q), C011(H011), C01D(H01D), C01E(H01E), C01H(H01H), C01I(H01I),
 C01M(H01M), C01N(H01N), C01O(H01O), C01W(H01W), C01Z(H01Z), C021(H021),
 C022(H022), C023(H023), C025(H025), C026(H026), C027(H027), C028(H028),
 C02A(H02A), C02B(H02B), C02D(H02D), C02E(H02E), C02G(H02G), C02H(H02H),
 C02I(H02I), C02J(H02J), C02K(H02K), C02L(H02L), C02M(H02M), C02N(H02N),
 C02O(H02O), C02Q(H02Q), C02S(H02S), C02T(H02T), C02U(H02U), C02W(H02W),
 C02X(H02X), C02Y(H02Y), C030(H030), C031(H031), C032(H032), C033(H033),
 C034(H034), C035(H035), C036(H036), C037(H037), C038(H038), C039(H039),
 C03C(H03C), C03E(H03E), C03F(H03F), C03H(H03H), C03I(H03I), C03J(H03J),
 C03K(H03K), C03L(H03L), C03M(H03M), C03Q(H03Q)
;
_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
Cl00 Cl -0.00627(11) -0.37710(9) 0.43390(8) 0.0692(4) Uani 1 1 d . . . . .
Cl1 Cl 0.17433(11) -0.85558(10) 0.11644(8) 0.0736(5) Uani 1 1 d . . . . .
Cl2 Cl -0.05391(12) -0.63033(8) 0.36394(9) 0.0745(5) Uani 1 1 d . . . . .
Cl3 Cl 0.01985(12) -0.25234(9) 0.36402(12) 0.0860(6) Uani 1 1 d . . . . .
Cl4 Cl 0.07893(15) -0.72459(12) 0.34033(12) 0.1137(8) Uani 1 1 d . . . . .
Cl5 Cl -0.01466(14) -0.88450(17) 0.15922(16) 0.1382(10) Uani 1 1 d . . . . .
Cl6 Cl 0.8144(2) -0.1238(2) 0.28526(17) 0.1573(12) Uani 1 1 d . . . . .
Cl7 Cl 0.6986(2) -0.24126(18) 0.1566(2) 0.1640(12) Uani 1 1 d . . . . .
N009 N 0.2871(2) -0.58459(18) 0.11374(18) 0.0309(8) Uani 1 1 d . . . . .
N00A N 0.3199(2) -0.33568(17) 0.24513(18) 0.0292(8) Uani 1 1 d . . . . .
N00B N 0.5074(2) 0.05971(18) 0.89775(18) 0.0295(8) Uani 1 1 d . . . . .
N00C N 0.4562(2) -0.18317(17) 0.74300(18) 0.0286(8) Uani 1 1 d . . . . .
N00D N 0.6633(3) -0.45197(18) 0.66927(19) 0.0319(8) Uani 1 1 d . . . . .
N00E N 0.7607(2) 0.01109(19) 0.76940(18) 0.0310(8) Uani 1 1 d . . . . .
N00F N 0.5174(3) -0.57096(18) 0.56642(19) 0.0334(8) Uani 1 1 d . . . . .
N00G N 0.6149(2) -0.43500(18) 0.26814(19) 0.0327(8) Uani 1 1 d . . . . .
N00H N 0.5665(3) 0.08901(18) 0.41358(18) 0.0329(8) Uani 1 1 d . . . . .
N00I N 0.6226(3) -0.01156(18) 0.31258(19) 0.0342(8) Uani 1 1 d . . . . .
N00J N 0.7763(3) 0.2390(2) 0.4431(2) 0.0500(11) Uani 1 1 d . . . . .
C00K C 0.6687(3) -0.0069(2) 0.7907(2) 0.0274(9) Uani 1 1 d . . . . .
C00L C 0.3711(3) -0.3910(2) 0.2310(2) 0.0266(9) Uani 1 1 d . . . . .
C00M C 0.5400(3) -0.3788(2) 0.6688(2) 0.0294(9) Uani 1 1 d . . . . .
C00N C 0.4760(3) -0.1082(2) 0.3077(2) 0.0282(9) Uani 1 1 d . . . . .
N00O N 0.8717(3) -0.5235(2) 0.6887(2) 0.0512(11) Uani 1 1 d . . . . .
C00P C 0.6286(3) 0.0381(2) 0.8381(2) 0.0268(9) Uani 1 1 d . . . . .
C00Q C 0.6083(3) -0.3217(2) 0.7253(2) 0.0291(9) Uani 1 1 d . . . . .
H00Q H 0.673659 -0.327555 0.746783 0.035 Uiso 1 1 calc R . . . .
C00R C 0.6605(3) 0.1160(2) 0.8782(2) 0.0266(9) Uani 1 1 d . . . . .
C00S C 0.5838(3) 0.1255(2) 0.9142(2) 0.0289(9) Uani 1 1 d . . . . .
C00T C 0.4741(3) -0.3891(2) 0.2616(2) 0.0266(9) Uani 1 1 d . . . . .
C00U C 0.5366(3) -0.0318(2) 0.3354(2) 0.0277(9) Uani 1 1 d . . . . .
C00V C 0.6119(3) -0.0799(2) 0.7509(2) 0.0269(9) Uani 1 1 d . . . . .
C00W C 0.5670(3) -0.4473(2) 0.6430(2) 0.0284(9) Uani 1 1 d . . . . .
C00X C 0.2047(3) -0.4342(2) 0.1606(2) 0.0271(9) Uani 1 1 d . . . . .
C00Y C 0.1808(3) -0.6188(2) 0.1032(2) 0.0308(9) Uani 1 1 d . . . . .
C00Z C 0.5583(3) -0.3378(2) 0.3187(2) 0.0289(9) Uani 1 1 d . . . . .
C010 C 0.4801(3) -0.0698(2) 0.8198(2) 0.0251(8) Uani 1 1 d . . . . .
C011 C 0.3405(3) -0.2096(2) 0.3147(2) 0.0291(9) Uani 1 1 d . . . . .
H011 H 0.285739 -0.228441 0.334637 0.035 Uiso 1 1 calc R . . . .
C012 C 0.5209(3) -0.1108(2) 0.7695(2) 0.0272(9) Uani 1 1 d . . . . .
C013 C 0.4113(3) 0.0564(2) 0.9167(2) 0.0289(9) Uani 1 1 d . . . . .
C014 C 0.3708(3) -0.2574(2) 0.2648(2) 0.0286(9) Uani 1 1 d . . . . .
C015 C 0.3017(3) -0.4535(2) 0.1803(2) 0.0264(9) Uani 1 1 d . . . . .
C016 C 0.3403(3) -0.5156(2) 0.1600(2) 0.0291(9) Uani 1 1 d . . . . .
C017 C 0.3888(3) -0.1211(2) 0.8271(2) 0.0279(9) Uani 1 1 d . . . . .
C018 C 0.2183(3) -0.3623(2) 0.2020(2) 0.0285(9) Uani 1 1 d . . . . .
C019 C 0.5081(3) 0.0181(2) 0.3863(2) 0.0288(9) Uani 1 1 d . . . . .
C01A C 0.3759(3) -0.1892(2) 0.7782(2) 0.0306(9) Uani 1 1 d . . . . .
C01B C 0.5333(3) 0.0057(2) 0.8506(2) 0.0268(9) Uani 1 1 d . . . . .
C01C C 0.4424(3) -0.3710(2) 0.6373(2) 0.0280(9) Uani 1 1 d . . . . .
C01D C 0.1398(3) -0.6190(2) 0.1633(2) 0.0344(10) Uani 1 1 d . . . . .
H01D H 0.182423 -0.597037 0.211036 0.041 Uiso 1 1 calc R . . . .
C01E C 0.5822(3) -0.2576(2) 0.7499(2) 0.0296(9) Uani 1 1 d . . . . .
H01E H 0.628172 -0.220089 0.789371 0.036 Uiso 1 1 calc R . . . .
C01F C 0.4460(3) -0.5141(2) 0.1831(2) 0.0281(9) Uani 1 1 d . . . . .
C01G C 0.4874(3) -0.2477(2) 0.7166(2) 0.0288(9) Uani 1 1 d . . . . .
C01H C 0.5019(3) -0.1576(2) 0.2555(2) 0.0329(10) Uani 1 1 d . . . . .
H01H H 0.556830 -0.139841 0.235252 0.040 Uiso 1 1 calc R . . . .
C01I C 0.4189(3) -0.3034(2) 0.6603(2) 0.0307(9) Uani 1 1 d . . . . .
H01I H 0.355567 -0.295658 0.637122 0.037 Uiso 1 1 calc R . . . .
C01J C 0.6710(3) -0.1055(2) 0.7010(2) 0.0320(9) Uani 1 1 d . . . . .
C01K C 0.3907(3) -0.1335(2) 0.3356(2) 0.0284(9) Uani 1 1 d . . . . .
C01L C 0.3911(3) -0.5004(2) 0.5615(2) 0.0295(9) Uani 1 1 d . . . . .
C01M C 0.2662(3) -0.4280(2) 0.5533(2) 0.0328(10) Uani 1 1 d . . . . .
H01M H 0.248194 -0.382691 0.566500 0.039 Uiso 1 1 calc R . . . .
C01N C 0.4492(3) -0.2313(2) 0.2332(2) 0.0300(9) Uani 1 1 d . . . . .
H01N H 0.466083 -0.263941 0.196808 0.036 Uiso 1 1 calc R . . . .
C01O C 0.2982(3) -0.2518(2) 0.7725(2) 0.0363(10) Uani 1 1 d . . . . .
H01O H 0.290654 -0.297004 0.738748 0.044 Uiso 1 1 calc R . . . .
C01P C 0.5111(3) -0.4491(2) 0.2333(2) 0.0281(9) Uani 1 1 d . . . . .
C01Q C 0.3567(3) -0.6279(2) 0.1069(2) 0.0329(10) Uani 1 1 d . . . . .
C01R C 0.4941(3) -0.5071(2) 0.5904(2) 0.0299(9) Uani 1 1 d . . . . .
C01S C 0.6435(3) -0.3676(2) 0.3197(2) 0.0314(9) Uani 1 1 d . . . . .
C01T C 0.3657(3) -0.4329(2) 0.5828(2) 0.0289(9) Uani 1 1 d . . . . .
C01U C 0.6510(3) 0.1071(2) 0.3910(2) 0.0323(10) Uani 1 1 d . . . . .
C01V C 0.4179(3) -0.0056(2) 0.4123(2) 0.0317(9) Uani 1 1 d . . . . .
C01W C 0.3232(3) 0.0493(2) 0.8633(2) 0.0360(10) Uani 1 1 d . . . . .
H01W H 0.325673 0.047004 0.814084 0.043 Uiso 1 1 calc R . . . .
C01X C 0.6801(3) 0.0582(2) 0.3418(2) 0.0347(10) Uani 1 1 d . . . . .
C01Y C 0.8525(3) 0.0645(2) 0.8114(2) 0.0333(10) Uani 1 1 d . . . . .
C01Z C 0.1099(3) -0.4686(2) 0.1100(2) 0.0337(10) Uani 1 1 d . . . . .
H01Z H 0.098912 -0.516520 0.079874 0.040 Uiso 1 1 calc R . . . .
C020 C 0.3601(3) -0.0807(2) 0.3876(2) 0.0309(9) Uani 1 1 d . . . . .
C021 C 0.3169(3) 0.0571(2) 1.0082(2) 0.0373(10) Uani 1 1 d . . . . .
H021 H 0.314647 0.060054 1.057565 0.045 Uiso 1 1 calc R . . . .
C022 C 0.1399(3) -0.3258(2) 0.1977(2) 0.0328(10) Uani 1 1 d . . . . .
H022 H 0.150223 -0.277618 0.227217 0.039 Uiso 1 1 calc R . . . .
C023 C 0.3881(3) 0.0439(2) 0.4620(2) 0.0363(10) Uani 1 1 d . . . . .
H023 H 0.427961 0.093929 0.479348 0.044 Uiso 1 1 calc R . . . .
C024 C 0.4561(3) -0.5866(2) 0.1487(2) 0.0314(9) Uani 1 1 d . . . . .
C025 C 0.5841(3) 0.1942(2) 0.9562(2) 0.0357(10) Uani 1 1 d . . . . .
H025 H 0.530989 0.199311 0.979651 0.043 Uiso 1 1 calc R . . . .
C026 C 0.2727(3) -0.1020(2) 0.4134(2) 0.0374(10) Uani 1 1 d . . . . .
H026 H 0.232593 -0.152018 0.397183 0.045 Uiso 1 1 calc R . . . .
C027 C 0.3217(3) -0.1186(2) 0.8727(2) 0.0347(10) Uani 1 1 d . . . . .
H027 H 0.329131 -0.073776 0.907016 0.042 Uiso 1 1 calc R . . . .
C028 C 0.0332(3) -0.4325(2) 0.1044(2) 0.0361(10) Uani 1 1 d . . . . .
H028 H -0.030387 -0.455622 0.069596 0.043 Uiso 1 1 calc R . . . .
C029 C 0.6855(3) -0.5152(2) 0.6444(2) 0.0355(10) Uani 1 1 d . . . . .
C02A C 0.5696(3) -0.2720(2) 0.3706(2) 0.0350(10) Uani 1 1 d . . . . .
H02A H 0.512820 -0.251676 0.373089 0.042 Uiso 1 1 calc R . . . .
C02B C 0.3167(3) -0.5617(2) 0.5122(2) 0.0381(10) Uani 1 1 d . . . . .
H02B H 0.333831 -0.607080 0.497756 0.046 Uiso 1 1 calc R . . . .
N02C N 0.6594(4) -0.6988(2) 0.5558(2) 0.0572(12) Uani 1 1 d . . . . .
C02D C 0.1203(3) -0.6526(2) 0.0333(2) 0.0358(10) Uani 1 1 d . . . . .
H02D H 0.148558 -0.652947 -0.007704 0.043 Uiso 1 1 calc R . . . .
C02E C 0.7404(3) 0.1783(2) 0.8846(2) 0.0315(9) Uani 1 1 d . . . . .
H02E H 0.793134 0.173951 0.860618 0.038 Uiso 1 1 calc R . . . .
C02F C 0.6903(3) -0.4636(2) 0.2387(3) 0.0368(10) Uani 1 1 d . . . . .
C02G C 0.1946(3) -0.4878(2) 0.5056(2) 0.0390(11) Uani 1 1 d . . . . .
H02G H 0.127706 -0.483382 0.486210 0.047 Uiso 1 1 calc R . . . .
C02H C 0.6553(3) -0.1685(2) 0.6449(2) 0.0359(10) Uani 1 1 d . . . . .
H02H H 0.591837 -0.205396 0.629863 0.043 Uiso 1 1 calc R . . . .
C02I C 0.0471(3) -0.3625(2) 0.1490(2) 0.0379(10) Uani 1 1 d . . . . .
H02I H -0.008237 -0.339835 0.145638 0.045 Uiso 1 1 calc R . . . .
C02J C 0.2314(3) 0.0458(3) 0.8829(3) 0.0434(11) Uani 1 1 d . . . . .
H02J H 0.170480 0.041215 0.846957 0.052 Uiso 1 1 calc R . . . .
C02K C 0.7417(3) 0.2468(2) 0.9263(2) 0.0338(10) Uani 1 1 d . . . . .
H02K H 0.795711 0.289023 0.930520 0.041 Uiso 1 1 calc R . . . .
C02L C 0.3365(3) -0.7008(2) 0.0684(2) 0.0394(11) Uani 1 1 d . . . . .
H02L H 0.268975 -0.727560 0.041354 0.047 Uiso 1 1 calc R . . . .
C02M C 0.4088(3) 0.0611(2) 0.9890(2) 0.0333(10) Uani 1 1 d . . . . .
H02M H 0.470041 0.066965 1.025244 0.040 Uiso 1 1 calc R . . . .
C02N C 0.0362(3) -0.6512(3) 0.1533(3) 0.0424(11) Uani 1 1 d . . . . .
H02N H 0.007602 -0.650512 0.194178 0.051 Uiso 1 1 calc R . . . .
C02O C 0.6649(3) 0.2542(2) 0.9620(2) 0.0403(11) Uani 1 1 d . . . . .
H02O H 0.668199 0.301237 0.990920 0.048 Uiso 1 1 calc R . . . .
C02P C 0.7627(3) -0.0492(2) 0.7163(2) 0.0319(9) Uani 1 1 d . . . . .
C02Q C 0.2321(3) -0.2466(2) 0.8173(3) 0.0421(11) Uani 1 1 d . . . . .
H02Q H 0.177333 -0.288210 0.813440 0.051 Uiso 1 1 calc R . . . .
C02R C 0.7899(4) -0.5194(3) 0.6702(2) 0.0396(11) Uani 1 1 d . . . . .
C02S C 0.2455(3) -0.1803(2) 0.8683(3) 0.0410(11) Uani 1 1 d . . . . .
H02S H 0.201452 -0.177968 0.900038 0.049 Uiso 1 1 calc R . . . .
C02T C 0.7338(4) -0.1760(3) 0.6119(2) 0.0429(11) Uani 1 1 d . . . . .
H02T H 0.724544 -0.219391 0.575200 0.051 Uiso 1 1 calc R . . . .
C02U C -0.0255(3) -0.6845(2) 0.0836(3) 0.0431(11) Uani 1 1 d . . . . .
H02U H -0.096472 -0.706154 0.076581 0.052 Uiso 1 1 calc R . . . .
C02V C 0.6123(4) -0.5750(2) 0.5937(2) 0.0367(10) Uani 1 1 d . . . . .
C02W C 0.5358(3) -0.6221(2) 0.1506(2) 0.0359(10) Uani 1 1 d . . . . .
H02W H 0.603090 -0.596762 0.179143 0.043 Uiso 1 1 calc R . . . .
C02X C 0.0167(3) -0.6861(2) 0.0245(3) 0.0424(11) Uani 1 1 d . . . . .
H02X H -0.025332 -0.710399 -0.022991 0.051 Uiso 1 1 calc R . . . .
C02Y C 0.2434(3) -0.0528(3) 0.4611(2) 0.0400(11) Uani 1 1 d . . . . .
H02Y H 0.183583 -0.068783 0.477225 0.048 Uiso 1 1 calc R . . . .
C02Z C 0.7187(3) 0.1819(2) 0.4218(3) 0.0389(11) Uani 1 1 d . . . . .
C030 C 0.8418(4) -0.0569(3) 0.6830(3) 0.0414(11) Uani 1 1 d . . . . .
H030 H 0.904111 -0.019151 0.695503 0.050 Uiso 1 1 calc R . . . .
C031 C 0.7396(3) -0.3319(2) 0.3670(3) 0.0419(11) Uani 1 1 d . . . . .
H031 H 0.796837 -0.351946 0.365745 0.050 Uiso 1 1 calc R . . . .
C032 C 0.3021(3) 0.0209(3) 0.4859(2) 0.0406(11) Uani 1 1 d . . . . .
H032 H 0.282515 0.055088 0.519243 0.049 Uiso 1 1 calc R . . . .
C033 C 0.8896(3) 0.0656(3) 0.8846(3) 0.0438(11) Uani 1 1 d . . . . .
H033 H 0.853708 0.031890 0.907423 0.053 Uiso 1 1 calc R . . . .
C034 C 0.9059(3) 0.1137(2) 0.7779(3) 0.0429(11) Uani 1 1 d . . . . .
H034 H 0.879668 0.113087 0.728138 0.052 Uiso 1 1 calc R . . . .
C035 C 0.5156(4) -0.6942(2) 0.1106(3) 0.0424(11) Uani 1 1 d . . . . .
H035 H 0.570185 -0.717416 0.110576 0.051 Uiso 1 1 calc R . . . .
C036 C 0.2191(3) -0.5552(2) 0.4852(2) 0.0427(11) Uani 1 1 d . . . . .
H036 H 0.168600 -0.596458 0.452742 0.051 Uiso 1 1 calc R . . . .
C037 C 0.6649(4) -0.2374(3) 0.4180(3) 0.0447(12) Uani 1 1 d . . . . .
H037 H 0.673107 -0.192803 0.452726 0.054 Uiso 1 1 calc R . . . .
C038 C 0.2281(4) 0.0489(3) 0.9550(3) 0.0467(12) Uani 1 1 d . . . . .
H038 H 0.164740 0.045276 0.967853 0.056 Uiso 1 1 calc R . . . .
C039 C 0.7486(4) -0.2664(2) 0.4158(3) 0.0462(12) Uani 1 1 d . . . . .
H039 H 0.813204 -0.240749 0.448356 0.055 Uiso 1 1 calc R . . . .
C03B C 0.6374(4) -0.6442(3) 0.5713(3) 0.0402(11) Uani 1 1 d . . . . .
C03C C 0.7592(3) -0.4919(2) 0.2815(3) 0.0429(11) Uani 1 1 d . . . . .
H03C H 0.755072 -0.494589 0.329575 0.051 Uiso 1 1 calc R . . . .
N03D N 0.8531(4) 0.0958(3) 0.3083(3) 0.0727(15) Uani 1 1 d . . . . .
C03E C 0.4171(4) -0.7336(2) 0.0704(3) 0.0419(11) Uani 1 1 d . . . . .
H03E H 0.405181 -0.783376 0.044046 0.050 Uiso 1 1 calc R . . . .
C03F C 0.8258(4) -0.1216(3) 0.6312(3) 0.0455(12) Uani 1 1 d . . . . .
H03F H 0.878665 -0.129027 0.608302 0.055 Uiso 1 1 calc R . . . .
C03G C 0.7756(4) 0.0793(3) 0.3214(3) 0.0489(13) Uani 1 1 d . . . . .
C03H C 0.6958(4) -0.4599(3) 0.1683(3) 0.0542(13) Uani 1 1 d . . . . .
H03H H 0.648981 -0.439955 0.139298 0.065 Uiso 1 1 calc R . . . .
C03I C 0.9814(4) 0.1180(3) 0.9237(3) 0.0604(15) Uani 1 1 d . . . . .
H03I H 1.007174 0.120936 0.974037 0.073 Uiso 1 1 calc R . . . .
C03J C 0.9974(4) 0.1634(3) 0.8180(4) 0.0621(16) Uani 1 1 d . . . . .
H03J H 1.034625 0.196554 0.795387 0.074 Uiso 1 1 calc R . . . .
C03K C 1.0346(4) 0.1652(3) 0.8900(4) 0.0639(17) Uani 1 1 d . . . . .
H03K H 1.097846 0.199298 0.916835 0.077 Uiso 1 1 calc R . . . .
C03L C 0.8340(4) -0.5163(3) 0.2537(4) 0.0615(15) Uani 1 1 d . . . . .
H03L H 0.881911 -0.535047 0.283038 0.074 Uiso 1 1 calc R . . . .
C03M C 0.8395(5) -0.5135(4) 0.1837(4) 0.0757(19) Uani 1 1 d . . . . .
H03M H 0.890687 -0.530768 0.164733 0.091 Uiso 1 1 calc R . . . .
C03N C -0.0381(4) -0.7195(3) 0.3580(4) 0.0679(16) Uani 1 1 d . . . . .
H03N H -0.094230 -0.754727 0.318590 0.081 Uiso 1 1 calc R . . . .
H03O H -0.041857 -0.734111 0.404396 0.081 Uiso 1 1 calc R . . . .
C03O C 0.1100(5) -0.8315(3) 0.1810(3) 0.0664(16) Uani 1 1 d . . . . .
H03D H 0.110046 -0.778540 0.186172 0.080 Uiso 1 1 calc R . . . .
H03G H 0.146830 -0.837270 0.228624 0.080 Uiso 1 1 calc R . . . .
C03P C 0.0595(4) -0.3313(3) 0.3801(4) 0.0702(17) Uani 1 1 d . . . . .
H03A H 0.049276 -0.366138 0.332753 0.084 Uiso 1 1 calc R . . . .
H03B H 0.133641 -0.316343 0.404378 0.084 Uiso 1 1 calc R . . . .
C03Q C 0.7701(5) -0.4854(4) 0.1406(4) 0.0763(19) Uani 1 1 d . . . . .
H03Q H 0.773702 -0.483808 0.092203 0.092 Uiso 1 1 calc R . . . .
C03T C 0.7482(7) -0.2181(6) 0.2489(6) 0.134(4) Uani 1 1 d . . . . .
H03P H 0.795772 -0.249047 0.261436 0.161 Uiso 1 1 calc R . . . .
H03R H 0.691660 -0.230439 0.272544 0.161 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cl00 C03P 1.740(6) . ?
Cl1 C03O 1.724(6) . ?
Cl2 C03N 1.736(6) . ?
Cl3 C03P 1.755(6) . ?
Cl4 C03N 1.737(6) . ?
Cl5 C03O 1.722(6) . ?
Cl6 C03T 1.766(11) . ?
Cl7 C03T 1.709(10) . ?
N009 C00Y 1.428(5) . ?
N009 C016 1.396(5) . ?
N009 C01Q 1.402(5) . ?
N00A C00L 1.402(5) . ?
N00A C014 1.444(5) . ?
N00A C018 1.409(5) . ?
N00B C00S 1.390(5) . ?
N00B C013 1.439(5) . ?
N00B C01B 1.399(5) . ?
N00C C012 1.408(5) . ?
N00C C01A 1.410(5) . ?
N00C C01G 1.425(5) . ?
N00D C00W 1.350(5) . ?
N00D C029 1.331(5) . ?
N00E C00K 1.407(5) . ?
N00E C01Y 1.424(5) . ?
N00E C02P 1.399(5) . ?
N00F C01R 1.344(5) . ?
N00F C02V 1.332(6) . ?
N00G C01P 1.398(5) . ?
N00G C01S 1.395(5) . ?
N00G C02F 1.439(5) . ?
N00H C019 1.358(5) . ?
N00H C01U 1.328(5) . ?
N00I C00U 1.353(5) . ?
N00I C01X 1.341(5) . ?
N00J C02Z 1.146(5) . ?
C00K C00P 1.415(5) . ?
C00K C00V 1.424(5) . ?
C00L C00T 1.413(5) . ?
C00L C015 1.412(5) . ?
C00M C00Q 1.402(5) . ?
C00M C00W 1.456(5) . ?
C00M C01C 1.411(6) . ?
C00N C00U 1.451(5) . ?
C00N C01H 1.405(6) . ?
C00N C01K 1.422(6) . ?
N00O C02R 1.136(6) . ?
C00P C00R 1.464(5) . ?
C00P C01B 1.418(5) . ?
C00Q H00Q 0.9500 . ?
C00Q C01E 1.373(5) . ?
C00R C00S 1.406(5) . ?
C00R C02E 1.402(5) . ?
C00S C025 1.403(6) . ?
C00T C00Z 1.456(5) . ?
C00T C01P 1.409(5) . ?
C00U C019 1.415(6) . ?
C00V C012 1.414(5) . ?
C00V C01J 1.467(6) . ?
C00W C01R 1.417(6) . ?
C00X C015 1.456(5) . ?
C00X C018 1.403(5) . ?
C00X C01Z 1.404(5) . ?
C00Y C01D 1.391(6) . ?
C00Y C02D 1.388(6) . ?
C00Z C01S 1.406(6) . ?
C00Z C02A 1.410(6) . ?
C010 C012 1.415(5) . ?
C010 C017 1.469(5) . ?
C010 C01B 1.417(5) . ?
C011 H011 0.9500 . ?
C011 C014 1.391(6) . ?
C011 C01K 1.405(5) . ?
C013 C01W 1.387(6) . ?
C013 C02M 1.389(6) . ?
C014 C01N 1.393(6) . ?
C015 C016 1.418(5) . ?
C016 C01F 1.428(5) . ?
C017 C01A 1.410(5) . ?
C017 C027 1.405(6) . ?
C018 C022 1.400(6) . ?
C019 C01V 1.450(6) . ?
C01A C01O 1.390(6) . ?
C01C C01I 1.405(5) . ?
C01C C01T 1.475(5) . ?
C01D H01D 0.9500 . ?
C01D C02N 1.389(6) . ?
C01E H01E 0.9500 . ?
C01E C01G 1.400(6) . ?
C01F C01P 1.418(5) . ?
C01F C024 1.461(6) . ?
C01G C01I 1.389(5) . ?
C01H H01H 0.9500 . ?
C01H C01N 1.374(5) . ?
C01I H01I 0.9500 . ?
C01J C02H 1.404(6) . ?
C01J C02P 1.411(6) . ?
C01K C020 1.476(6) . ?
C01L C01R 1.457(6) . ?
C01L C01T 1.410(6) . ?
C01L C02B 1.416(6) . ?
C01M H01M 0.9500 . ?
C01M C01T 1.404(6) . ?
C01M C02G 1.372(6) . ?
C01N H01N 0.9500 . ?
C01O H01O 0.9500 . ?
C01O C02Q 1.387(6) . ?
C01Q C024 1.417(6) . ?
C01Q C02L 1.386(6) . ?
C01S C031 1.397(6) . ?
C01U C01X 1.385(6) . ?
C01U C02Z 1.465(6) . ?
C01V C020 1.417(5) . ?
C01V C023 1.405(6) . ?
C01W H01W 0.9500 . ?
C01W C02J 1.388(6) . ?
C01X C03G 1.450(6) . ?
C01Y C033 1.393(6) . ?
C01Y C034 1.397(6) . ?
C01Z H01Z 0.9500 . ?
C01Z C028 1.373(6) . ?
C020 C026 1.407(6) . ?
C021 H021 0.9500 . ?
C021 C02M 1.385(6) . ?
C021 C038 1.386(6) . ?
C022 H022 0.9500 . ?
C022 C02I 1.378(6) . ?
C023 H023 0.9500 . ?
C023 C032 1.376(6) . ?
C024 C02W 1.405(6) . ?
C025 H025 0.9500 . ?
C025 C02O 1.383(6) . ?
C026 H026 0.9500 . ?
C026 C02Y 1.373(6) . ?
C027 H027 0.9500 . ?
C027 C02S 1.374(6) . ?
C028 H028 0.9500 . ?
C028 C02I 1.397(6) . ?
C029 C02R 1.448(6) . ?
C029 C02V 1.404(6) . ?
C02A H02A 0.9500 . ?
C02A C037 1.385(6) . ?
C02B H02B 0.9500 . ?
C02B C036 1.380(6) . ?
N02C C03B 1.146(6) . ?
C02D H02D 0.9500 . ?
C02D C02X 1.397(6) . ?
C02E H02E 0.9500 . ?
C02E C02K 1.392(6) . ?
C02F C03C 1.388(6) . ?
C02F C03H 1.390(7) . ?
C02G H02G 0.9500 . ?
C02G C036 1.399(6) . ?
C02H H02H 0.9500 . ?
C02H C02T 1.385(6) . ?
C02I H02I 0.9500 . ?
C02J H02J 0.9500 . ?
C02J C038 1.390(7) . ?
C02K H02K 0.9500 . ?
C02K C02O 1.396(6) . ?
C02L H02L 0.9500 . ?
C02L C03E 1.383(6) . ?
C02M H02M 0.9500 . ?
C02N H02N 0.9500 . ?
C02N C02U 1.387(6) . ?
C02O H02O 0.9500 . ?
C02P C030 1.397(6) . ?
C02Q H02Q 0.9500 . ?
C02Q C02S 1.401(6) . ?
C02S H02S 0.9500 . ?
C02T H02T 0.9500 . ?
C02T C03F 1.388(7) . ?
C02U H02U 0.9500 . ?
C02U C02X 1.382(7) . ?
C02V C03B 1.442(6) . ?
C02W H02W 0.9500 . ?
C02W C035 1.384(6) . ?
C02X H02X 0.9500 . ?
C02Y H02Y 0.9500 . ?
C02Y C032 1.400(6) . ?
C030 H030 0.9500 . ?
C030 C03F 1.380(6) . ?
C031 H031 0.9500 . ?
C031 C039 1.382(7) . ?
C032 H032 0.9500 . ?
C033 H033 0.9500 . ?
C033 C03I 1.402(7) . ?
C034 H034 0.9500 . ?
C034 C03J 1.382(7) . ?
C035 H035 0.9500 . ?
C035 C03E 1.391(6) . ?
C036 H036 0.9500 . ?
C037 H037 0.9500 . ?
C037 C039 1.384(7) . ?
C038 H038 0.9500 . ?
C039 H039 0.9500 . ?
C03C H03C 0.9500 . ?
C03C C03L 1.381(7) . ?
N03D C03G 1.143(6) . ?
C03E H03E 0.9500 . ?
C03F H03F 0.9500 . ?
C03H H03H 0.9500 . ?
C03H C03Q 1.384(7) . ?
C03I H03I 0.9500 . ?
C03I C03K 1.373(8) . ?
C03J H03J 0.9500 . ?
C03J C03K 1.368(8) . ?
C03K H03K 0.9500 . ?
C03L H03L 0.9500 . ?
C03L C03M 1.377(8) . ?
C03M H03M 0.9500 . ?
C03M C03Q 1.391(8) . ?
C03N H03N 0.9900 . ?
C03N H03O 0.9900 . ?
C03O H03D 0.9900 . ?
C03O H03G 0.9900 . ?
C03P H03A 0.9900 . ?
C03P H03B 0.9900 . ?
C03Q H03Q 0.9500 . ?
C03T H03P 0.9900 . ?
C03T H03R 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C016 N009 C00Y 125.1(3) . . ?
C016 N009 C01Q 108.4(3) . . ?
C01Q N009 C00Y 120.6(3) . . ?
C00L N00A C014 123.0(3) . . ?
C00L N00A C018 108.0(3) . . ?
C018 N00A C014 121.0(3) . . ?
C00S N00B C013 122.3(3) . . ?
C00S N00B C01B 108.6(3) . . ?
C01B N00B C013 128.1(3) . . ?
C012 N00C C01A 108.3(3) . . ?
C012 N00C C01G 125.3(3) . . ?
C01A N00C C01G 119.8(3) . . ?
C029 N00D C00W 117.0(4) . . ?
C00K N00E C01Y 126.1(3) . . ?
C02P N00E C00K 108.4(3) . . ?
C02P N00E C01Y 121.2(3) . . ?
C02V N00F C01R 116.9(4) . . ?
C01P N00G C02F 126.2(3) . . ?
C01S N00G C01P 108.3(3) . . ?
C01S N00G C02F 120.6(3) . . ?
C01U N00H C019 116.4(3) . . ?
C01X N00I C00U 116.3(4) . . ?
N00E C00K C00P 129.2(3) . . ?
N00E C00K C00V 108.7(3) . . ?
C00P C00K C00V 121.9(3) . . ?
N00A C00L C00T 128.1(3) . . ?
N00A C00L C015 108.9(3) . . ?
C00T C00L C015 122.9(4) . . ?
C00Q C00M C00W 121.2(4) . . ?
C00Q C00M C01C 119.8(4) . . ?
C01C C00M C00W 119.0(3) . . ?
C01H C00N C00U 121.1(4) . . ?
C01H C00N C01K 119.8(3) . . ?
C01K C00N C00U 119.1(4) . . ?
C00K C00P C00R 134.9(3) . . ?
C00K C00P C01B 117.6(3) . . ?
C01B C00P C00R 107.4(3) . . ?
C00M C00Q H00Q 119.5 . . ?
C01E C00Q C00M 121.0(4) . . ?
C01E C00Q H00Q 119.5 . . ?
C00S C00R C00P 105.5(3) . . ?
C02E C00R C00P 136.4(4) . . ?
C02E C00R C00S 118.0(4) . . ?
N00B C00S C00R 110.3(3) . . ?
N00B C00S C025 126.5(4) . . ?
C025 C00S C00R 123.0(4) . . ?
C00L C00T C00Z 135.3(4) . . ?
C01P C00T C00L 117.6(3) . . ?
C01P C00T C00Z 107.1(3) . . ?
N00I C00U C00N 117.4(3) . . ?
N00I C00U C019 121.9(3) . . ?
C019 C00U C00N 120.6(4) . . ?
C00K C00V C01J 106.7(3) . . ?
C012 C00V C00K 117.2(3) . . ?
C012 C00V C01J 136.0(4) . . ?
N00D C00W C00M 118.5(3) . . ?
N00D C00W C01R 120.9(4) . . ?
C01R C00W C00M 120.6(4) . . ?
C018 C00X C015 106.8(3) . . ?
C018 C00X C01Z 117.9(4) . . ?
C01Z C00X C015 135.2(4) . . ?
C01D C00Y N009 119.6(4) . . ?
C02D C00Y N009 119.6(4) . . ?
C02D C00Y C01D 120.8(4) . . ?
C01S C00Z C00T 106.3(3) . . ?
C01S C00Z C02A 118.3(4) . . ?
C02A C00Z C00T 135.4(4) . . ?
C012 C010 C017 106.8(3) . . ?
C012 C010 C01B 117.2(3) . . ?
C01B C010 C017 136.0(4) . . ?
C014 C011 H011 119.9 . . ?
C014 C011 C01K 120.2(4) . . ?
C01K C011 H011 119.9 . . ?
N00C C012 C00V 128.3(3) . . ?
N00C C012 C010 108.9(3) . . ?
C00V C012 C010 122.7(3) . . ?
C01W C013 N00B 120.1(4) . . ?
C01W C013 C02M 120.9(4) . . ?
C02M C013 N00B 119.0(4) . . ?
C011 C014 N00A 119.5(3) . . ?
C01N C014 N00A 119.2(3) . . ?
C01N C014 C011 121.3(4) . . ?
C00L C015 C00X 107.0(3) . . ?
C00L C015 C016 116.7(3) . . ?
C016 C015 C00X 136.3(3) . . ?
N009 C016 C015 128.0(4) . . ?
N009 C016 C01F 109.1(3) . . ?
C015 C016 C01F 122.8(3) . . ?
C01A C017 C010 106.7(3) . . ?
C027 C017 C010 135.6(4) . . ?
C027 C017 C01A 117.5(4) . . ?
C00X C018 N00A 109.2(3) . . ?
C022 C018 N00A 128.0(4) . . ?
C022 C018 C00X 122.8(4) . . ?
N00H C019 C00U 120.4(4) . . ?
N00H C019 C01V 118.6(4) . . ?
C00U C019 C01V 121.0(3) . . ?
C017 C01A N00C 109.2(3) . . ?
C01O C01A N00C 128.2(4) . . ?
C01O C01A C017 122.4(4) . . ?
N00B C01B C00P 108.2(3) . . ?
N00B C01B C010 129.3(3) . . ?
C00P C01B C010 122.5(3) . . ?
C00M C01C C01T 120.7(4) . . ?
C01I C01C C00M 118.5(3) . . ?
C01I C01C C01T 120.8(4) . . ?
C00Y C01D H01D 120.1 . . ?
C02N C01D C00Y 119.9(4) . . ?
C02N C01D H01D 120.1 . . ?
C00Q C01E H01E 120.2 . . ?
C00Q C01E C01G 119.6(4) . . ?
C01G C01E H01E 120.2 . . ?
C016 C01F C024 106.5(3) . . ?
C01P C01F C016 116.8(3) . . ?
C01P C01F C024 136.6(4) . . ?
C01E C01G N00C 121.0(3) . . ?
C01I C01G N00C 118.6(3) . . ?
C01I C01G C01E 120.2(4) . . ?
C00N C01H H01H 119.4 . . ?
C01N C01H C00N 121.2(4) . . ?
C01N C01H H01H 119.4 . . ?
C01C C01I H01I 119.7 . . ?
C01G C01I C01C 120.7(4) . . ?
C01G C01I H01I 119.7 . . ?
C02H C01J C00V 135.4(4) . . ?
C02H C01J C02P 118.2(4) . . ?
C02P C01J C00V 106.4(3) . . ?
C00N C01K C020 119.8(3) . . ?
C011 C01K C00N 118.2(3) . . ?
C011 C01K C020 122.0(4) . . ?
C01T C01L C01R 120.0(3) . . ?
C01T C01L C02B 120.1(4) . . ?
C02B C01L C01R 120.0(4) . . ?
C01T C01M H01M 119.6 . . ?
C02G C01M H01M 119.6 . . ?
C02G C01M C01T 120.9(4) . . ?
C014 C01N H01N 120.5 . . ?
C01H C01N C014 119.0(4) . . ?
C01H C01N H01N 120.5 . . ?
C01A C01O H01O 120.8 . . ?
C02Q C01O C01A 118.3(4) . . ?
C02Q C01O H01O 120.8 . . ?
N00G C01P C00T 108.7(3) . . ?
N00G C01P C01F 128.6(4) . . ?
C00T C01P C01F 122.4(3) . . ?
N009 C01Q C024 109.5(3) . . ?
C02L C01Q N009 128.0(4) . . ?
C02L C01Q C024 122.5(4) . . ?
N00F C01R C00W 121.4(4) . . ?
N00F C01R C01L 118.5(4) . . ?
C00W C01R C01L 120.1(4) . . ?
N00G C01S C00Z 109.5(3) . . ?
N00G C01S C031 128.1(4) . . ?
C031 C01S C00Z 122.3(4) . . ?
C01L C01T C01C 119.4(4) . . ?
C01M C01T C01C 122.0(4) . . ?
C01M C01T C01L 118.5(4) . . ?
N00H C01U C01X 123.5(4) . . ?
N00H C01U C02Z 118.0(4) . . ?
C01X C01U C02Z 118.5(4) . . ?
C020 C01V C019 118.9(4) . . ?
C023 C01V C019 121.3(4) . . ?
C023 C01V C020 119.7(4) . . ?
C013 C01W H01W 120.5 . . ?
C02J C01W C013 119.0(4) . . ?
C02J C01W H01W 120.5 . . ?
N00I C01X C01U 121.5(4) . . ?
N00I C01X C03G 117.0(4) . . ?
C01U C01X C03G 121.5(4) . . ?
C033 C01Y N00E 119.8(4) . . ?
C033 C01Y C034 120.9(4) . . ?
C034 C01Y N00E 119.3(4) . . ?
C00X C01Z H01Z 120.2 . . ?
C028 C01Z C00X 119.7(4) . . ?
C028 C01Z H01Z 120.2 . . ?
C01V C020 C01K 120.4(4) . . ?
C026 C020 C01K 122.0(4) . . ?
C026 C020 C01V 117.6(4) . . ?
C02M C021 H021 120.2 . . ?
C038 C021 H021 120.2 . . ?
C038 C021 C02M 119.6(4) . . ?
C018 C022 H022 121.4 . . ?
C02I C022 C018 117.3(4) . . ?
C02I C022 H022 121.4 . . ?
C01V C023 H023 119.6 . . ?
C032 C023 C01V 120.9(4) . . ?
C032 C023 H023 119.6 . . ?
C01Q C024 C01F 106.5(3) . . ?
C02W C024 C01F 135.8(4) . . ?
C02W C024 C01Q 117.6(4) . . ?
C00S C025 H025 121.4 . . ?
C02O C025 C00S 117.2(4) . . ?
C02O C025 H025 121.4 . . ?
C020 C026 H026 118.9 . . ?
C02Y C026 C020 122.1(4) . . ?
C02Y C026 H026 118.9 . . ?
C017 C027 H027 119.7 . . ?
C02S C027 C017 120.7(4) . . ?
C02S C027 H027 119.7 . . ?
C01Z C028 H028 119.4 . . ?
C01Z C028 C02I 121.2(4) . . ?
C02I C028 H028 119.4 . . ?
N00D C029 C02R 117.2(4) . . ?
N00D C029 C02V 121.9(4) . . ?
C02V C029 C02R 120.9(4) . . ?
C00Z C02A H02A 120.6 . . ?
C037 C02A C00Z 118.9(4) . . ?
C037 C02A H02A 120.6 . . ?
C01L C02B H02B 120.1 . . ?
C036 C02B C01L 119.8(4) . . ?
C036 C02B H02B 120.1 . . ?
C00Y C02D H02D 120.7 . . ?
C00Y C02D C02X 118.5(4) . . ?
C02X C02D H02D 120.7 . . ?
C00R C02E H02E 120.2 . . ?
C02K C02E C00R 119.5(4) . . ?
C02K C02E H02E 120.2 . . ?
C03C C02F N00G 120.2(4) . . ?
C03C C02F C03H 120.4(4) . . ?
C03H C02F N00G 119.4(4) . . ?
C01M C02G H02G 119.6 . . ?
C01M C02G C036 120.8(4) . . ?
C036 C02G H02G 119.6 . . ?
C01J C02H H02H 120.6 . . ?
C02T C02H C01J 118.9(4) . . ?
C02T C02H H02H 120.6 . . ?
C022 C02I C028 121.1(4) . . ?
C022 C02I H02I 119.5 . . ?
C028 C02I H02I 119.5 . . ?
C01W C02J H02J 119.9 . . ?
C01W C02J C038 120.3(4) . . ?
C038 C02J H02J 119.9 . . ?
C02E C02K H02K 119.5 . . ?
C02E C02K C02O 121.0(4) . . ?
C02O C02K H02K 119.5 . . ?
C01Q C02L H02L 120.8 . . ?
C03E C02L C01Q 118.3(4) . . ?
C03E C02L H02L 120.8 . . ?
C013 C02M H02M 120.1 . . ?
C021 C02M C013 119.8(4) . . ?
C021 C02M H02M 120.1 . . ?
C01D C02N H02N 120.1 . . ?
C01D C02N C02U 119.9(4) . . ?
C02U C02N H02N 120.1 . . ?
C025 C02O C02K 121.2(4) . . ?
C025 C02O H02O 119.4 . . ?
C02K C02O H02O 119.4 . . ?
N00E C02P C01J 109.7(3) . . ?
C030 C02P N00E 127.7(4) . . ?
C030 C02P C01J 122.5(4) . . ?
C01O C02Q H02Q 119.8 . . ?
C01O C02Q C02S 120.4(4) . . ?
C02S C02Q H02Q 119.8 . . ?
N00O C02R C029 178.3(5) . . ?
C027 C02S C02Q 120.7(4) . . ?
C027 C02S H02S 119.7 . . ?
C02Q C02S H02S 119.7 . . ?
C02H C02T H02T 119.2 . . ?
C02H C02T C03F 121.5(4) . . ?
C03F C02T H02T 119.2 . . ?
C02N C02U H02U 120.1 . . ?
C02X C02U C02N 119.8(4) . . ?
C02X C02U H02U 120.1 . . ?
N00F C02V C029 121.9(4) . . ?
N00F C02V C03B 117.8(4) . . ?
C029 C02V C03B 120.3(4) . . ?
C024 C02W H02W 120.2 . . ?
C035 C02W C024 119.5(4) . . ?
C035 C02W H02W 120.2 . . ?
C02D C02X H02X 119.5 . . ?
C02U C02X C02D 121.1(4) . . ?
C02U C02X H02X 119.5 . . ?
C026 C02Y H02Y 120.2 . . ?
C026 C02Y C032 119.6(4) . . ?
C032 C02Y H02Y 120.2 . . ?
N00J C02Z C01U 175.1(5) . . ?
C02P C030 H030 121.3 . . ?
C03F C030 C02P 117.3(4) . . ?
C03F C030 H030 121.3 . . ?
C01S C031 H031 121.1 . . ?
C039 C031 C01S 117.7(4) . . ?
C039 C031 H031 121.1 . . ?
C023 C032 C02Y 120.0(4) . . ?
C023 C032 H032 120.0 . . ?
C02Y C032 H032 120.0 . . ?
C01Y C033 H033 121.0 . . ?
C01Y C033 C03I 118.0(5) . . ?
C03I C033 H033 121.0 . . ?
C01Y C034 H034 120.4 . . ?
C03J C034 C01Y 119.3(5) . . ?
C03J C034 H034 120.4 . . ?
C02W C035 H035 119.2 . . ?
C02W C035 C03E 121.5(4) . . ?
C03E C035 H035 119.2 . . ?
C02B C036 C02G 119.9(4) . . ?
C02B C036 H036 120.0 . . ?
C02G C036 H036 120.0 . . ?
C02A C037 H037 119.2 . . ?
C02A C037 C039 121.6(4) . . ?
C039 C037 H037 119.2 . . ?
C021 C038 C02J 120.4(4) . . ?
C021 C038 H038 119.8 . . ?
C02J C038 H038 119.8 . . ?
C031 C039 C037 121.1(4) . . ?
C031 C039 H039 119.5 . . ?
C037 C039 H039 119.5 . . ?
N02C C03B C02V 177.7(6) . . ?
C02F C03C H03C 120.2 . . ?
C03L C03C C02F 119.6(5) . . ?
C03L C03C H03C 120.2 . . ?
C02L C03E C035 120.5(4) . . ?
C02L C03E H03E 119.8 . . ?
C035 C03E H03E 119.8 . . ?
C02T C03F H03F 119.4 . . ?
C030 C03F C02T 121.2(4) . . ?
C030 C03F H03F 119.4 . . ?
N03D C03G C01X 177.0(6) . . ?
C02F C03H H03H 120.3 . . ?
C03Q C03H C02F 119.5(5) . . ?
C03Q C03H H03H 120.3 . . ?
C033 C03I H03I 119.6 . . ?
C03K C03I C033 120.8(5) . . ?
C03K C03I H03I 119.6 . . ?
C034 C03J H03J 119.7 . . ?
C03K C03J C034 120.5(5) . . ?
C03K C03J H03J 119.7 . . ?
C03I C03K H03K 119.7 . . ?
C03J C03K C03I 120.5(5) . . ?
C03J C03K H03K 119.7 . . ?
C03C C03L H03L 119.8 . . ?
C03M C03L C03C 120.4(5) . . ?
C03M C03L H03L 119.8 . . ?
C03L C03M H03M 120.0 . . ?
C03L C03M C03Q 120.1(5) . . ?
C03Q C03M H03M 120.0 . . ?
Cl2 C03N Cl4 111.1(3) . . ?
Cl2 C03N H03N 109.4 . . ?
Cl2 C03N H03O 109.4 . . ?
Cl4 C03N H03N 109.4 . . ?
Cl4 C03N H03O 109.4 . . ?
H03N C03N H03O 108.0 . . ?
Cl1 C03O Cl5 112.7(3) . . ?
Cl1 C03O H03D 109.0 . . ?
Cl1 C03O H03G 109.0 . . ?
Cl5 C03O H03D 109.0 . . ?
Cl5 C03O H03G 109.0 . . ?
H03D C03O H03G 107.8 . . ?
Cl00 C03P Cl3 113.2(3) . . ?
Cl00 C03P H03A 108.9 . . ?
Cl00 C03P H03B 108.9 . . ?
Cl3 C03P H03A 108.9 . . ?
Cl3 C03P H03B 108.9 . . ?
H03A C03P H03B 107.8 . . ?
C03H C03Q C03M 120.0(6) . . ?
C03H C03Q H03Q 120.0 . . ?
C03M C03Q H03Q 120.0 . . ?
Cl6 C03T H03P 108.6 . . ?
Cl6 C03T H03R 108.6 . . ?
Cl7 C03T Cl6 114.5(5) . . ?
Cl7 C03T H03P 108.6 . . ?
Cl7 C03T H03R 108.6 . . ?
H03P C03T H03R 107.6 . . ?

loop_
_platon_missing_refln_index_h
_platon_missing_refln_index_k
_platon_missing_refln_index_l
_platon_missing_refln_theta
1 0 0 1.560
-1 1 0 1.673
0 1 0 1.131
0 -1 1 1.388
-1 0 1 1.669
0 0 1 1.110
0 1 1 1.759
0 0 2 2.221
1 -3 4 5.244
2 -3 4 5.970
1 -2 4 4.934
2 -2 4 5.779
-2 -3 5 6.334
-1 -3 5 5.869
-2 -2 5 5.898
-1 -2 5 5.480

_platon_squeeze_details          
;
TITL 47_0m_a.res in P-1
CELL   13.8090   18.9490   19.2740    100.29    101.91    102.25
SPGR P-1
# Solvent Accessible Volume =       417
# Electrons Found in S.A.V. =        76
# Note: Atoms in Void as Cxxx and Qxxx all others
C101 0.952 0.930 0.469 !       6.64 eA-3
C102 0.502 0.627 0.057 !       4.82 eA-3
C103 0.486 0.526 0.012 !       4.33 eA-3
C104 0.986 0.998 0.454 !       2.60 eA-3
C105 1.002 0.038 0.464 !       2.47 eA-3
C106 0.542 0.578 0.034 !       2.36 eA-3
Q107 0.158 0.188 0.125 !       1.95 eA-3
Q108 0.966 0.075 0.117 !       1.52 eA-3
Q109 0.074 0.256 0.382 !       1.50 eA-3
Q110 0.990 0.366 0.341 !       1.14 eA-3
Q111 0.737 0.695 0.113 !       1.12 eA-3
Q112 0.980 0.956 0.405 !       1.10 eA-3
Q113 0.032 0.752 0.409 !       1.08 eA-3
Q114 0.845 0.953 0.030 !       1.00 eA-3
Q115 0.730 0.958 0.464 !       1.00 eA-3
Q116 0.159 0.732 0.227 !       0.94 eA-3
Q117 0.264 0.288 0.023 !       0.94 eA-3
Q118 0.370 0.222 0.199 !       0.93 eA-3
Q119 0.204 0.825 0.158 !       0.92 eA-3
Q120 0.860 0.896 0.341 !       0.91 eA-3
Q121 0.610 0.407 0.183 !       0.90 eA-3
Q122 0.969 0.590 0.406 !       0.90 eA-3
Q123 0.303 0.052 0.047 !       0.88 eA-3
Q124 0.465 0.735 0.189 !       0.88 eA-3
Q125 0.280 0.772 0.327 !       0.88 eA-3
Q126 0.472 0.794 0.032 !       0.86 eA-3
C127 0.590 0.421 0.017 !       0.85 eA-3
Q128 0.970 0.550 0.055 !       0.85 eA-3
Q129 0.190 0.718 0.076 !       0.84 eA-3
Q130 0.125 0.289 0.337 !       0.83 eA-3
Q131 0.566 0.266 0.115 !       0.83 eA-3
Q132 0.892 0.921 0.385 !       0.81 eA-3
Q133 0.982 0.677 0.137 !       0.81 eA-3
Q134 0.668 0.955 0.193 !       0.81 eA-3
Q135 0.157 0.404 0.454 !       0.79 eA-3
Q136 0.843 0.943 0.356 !       0.79 eA-3
Q137 0.685 0.834 0.444 !       0.77 eA-3
Q138 0.341 0.370 0.502 !       0.77 eA-3
Q139 0.923 0.969 0.375 !       0.77 eA-3
Q140 0.202 0.908 0.422 !       0.75 eA-3
Q141 0.106 0.489 0.079 !       0.75 eA-3
Q142 0.987 0.345 0.191 !       0.75 eA-3
Q143 0.417 0.197 0.371 !       0.74 eA-3
C144 0.013 0.911 0.440 !       0.74 eA-3
Q145 0.187 0.957 0.208 !       0.73 eA-3
Q146 0.283 0.232 0.431 !       0.73 eA-3
Q147 0.333 0.788 0.276 !       0.73 eA-3
Q148 0.847 0.650 0.015 !       0.72 eA-3
Q149 0.230 0.848 0.385 !       0.72 eA-3
Q150 0.122 0.517 0.483 !       0.71 eA-3
Q151 0.311 0.329 0.249 !       0.70 eA-3
Q152 0.810 0.913 0.342 !       0.69 eA-3
Q153 0.703 0.547 0.480 !       0.69 eA-3
Q154 0.720 0.311 0.258 !       0.69 eA-3
Q155 0.375 0.558 0.376 !       0.69 eA-3
Q156 0.809 0.652 0.375 !       0.68 eA-3
Q157 0.283 0.735 0.070 !       0.68 eA-3
Q158 0.028 0.248 0.436 !       0.67 eA-3
Q159 0.580 0.557 0.264 !       0.67 eA-3
Q160 0.809 0.173 0.092 !       0.67 eA-3
Q161 0.435 0.848 0.058 !       0.67 eA-3
Q162 0.660 0.061 0.097 !       0.66 eA-3
Q163 0.281 0.073 0.291 !       0.66 eA-3
Q164 0.807 0.686 0.196 !       0.66 eA-3
Q165 0.684 0.934 0.209 !       0.65 eA-3
Q166 0.471 0.087 0.011 !       0.65 eA-3
Q167 0.174 0.924 0.476 !       0.65 eA-3
Q168 0.515 0.738 0.346 !       0.65 eA-3
Q169 0.437 0.110 0.458 !       0.65 eA-3
Q170 0.130 0.154 0.175 !       0.65 eA-3
Q171 0.092 0.527 0.127 !       0.64 eA-3
Q172 0.515 0.722 0.389 !       0.64 eA-3
Q173 0.122 0.873 0.291 !       0.64 eA-3
Q174 1.000 0.740 0.014 !       0.63 eA-3
Q175 0.035 0.657 0.420 !       0.63 eA-3
Q176 0.826 0.966 0.172 !       0.63 eA-3
Q177 0.773 0.961 0.075 !       0.63 eA-3
Q178 0.009 0.057 0.412 !       0.63 eA-3
Q179 0.969 0.235 0.404 !       0.63 eA-3
Q180 0.153 0.127 0.409 !       0.63 eA-3
Q181 0.673 0.308-0.003 !       0.62 eA-3
Q182 0.343 0.066 0.003 !       0.62 eA-3
Q183 0.265 0.939 0.473 !       0.62 eA-3
Q184 0.841 0.957 0.141 !       0.62 eA-3
Q185 0.686 0.672 0.085 !       0.62 eA-3
Q186 0.248 0.489 0.650 !       0.62 eA-3
Q187 0.752 0.511 0.350 !       0.62 eA-3
Q188 0.127 0.887 0.202 !       0.62 eA-3
Q189 0.369 0.891 0.360 !       0.61 eA-3
Q190 0.798 0.775 0.430 !       0.61 eA-3
Q191 0.846 0.276 0.194 !       0.61 eA-3
Q192 0.115 0.133 0.392 !       0.61 eA-3
Q193 0.180 0.404 0.199 !       0.61 eA-3
Q194 0.732 0.500 0.115 !       0.61 eA-3
Q195 0.546 0.953 0.091 !       0.60 eA-3
Q196 0.765 0.826 0.247 !       0.60 eA-3
Q197 0.167 0.967 0.114 !       0.60 eA-3
Q198 0.297 0.547 0.014 !       0.60 eA-3
Q199 0.356 0.329 0.272 !       0.60 eA-3
;
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.000 13 0 ' '
2 0.000 0.000 0.500 180 39 ' '
3 0.138 0.321 0.832 18 0 ' '
4 0.501 0.501 1.000 188 37 ' '
5 0.866 0.680 0.172 17 0 ' '

_platon_squeeze_void_probe_radius 1.20

_olex2_submission_special_instructions 'No special instructions were received'
