# Supplementary Information (SI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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_57693416_file000009_1409876273
_database_code_depnum_ccdc_archive 'CCDC 2390588'
loop_
_audit_author_name
_audit_author_address
'Dong Fang'
;zhejiang  university
China
;
_audit_update_record             
;
2024-12-19 deposited with the CCDC.	2024-12-27 downloaded from the CCDC.
;
_audit_creation_date             2024-12-19
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C H Cl3), C42 H46 N4 O2, H2 O'
_chemical_formula_sum            'C44 H50 Cl6 N4 O3'
_chemical_formula_weight         895.58
_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 0.0181 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'

_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/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   16.465(10)
_cell_length_b                   14.702(12)
_cell_length_c                   18.759(12)
_cell_angle_alpha                90
_cell_angle_beta                 92.77(5)
_cell_angle_gamma                90
_cell_volume                     4536(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    159
_cell_measurement_temperature    302(2)
_cell_measurement_theta_max      54.111
_cell_measurement_theta_min      28.180
_shelx_estimated_absorpt_T_max   0.659
_shelx_estimated_absorpt_T_min   0.548
_exptl_absorpt_coefficient_mu    3.795
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.4178
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   
;
 The following wavelength and cell were deduced by SADABS from the
 direction cosines etc. They are given here for emergency use only:
 CELL 1.54184   16.420   14.722   18.784   89.962   92.712   89.976
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.311
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1872
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0905
_diffrn_reflns_av_unetI/netI     0.0629
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            42015
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.655
_diffrn_reflns_theta_min         3.822
_diffrn_ambient_temperature      302.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4826
_reflns_number_total             8331
_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       'SAINT V8.40B (?, 2016)'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.472
_refine_diff_density_min         -0.374
_refine_diff_density_rms         0.066
_refine_ls_extinction_coef       0.0077(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     666
_refine_ls_number_reflns         8331
_refine_ls_number_restraints     348
_refine_ls_R_factor_all          0.1262
_refine_ls_R_factor_gt           0.0836
_refine_ls_restrained_S_all      1.100
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1677P)²+0.7177P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2380
_refine_ls_wR_factor_ref         0.2824
_refine_special_details          ?
_olex2_refinement_description    
;
1. Others
 Fixed Uiso: H2A(0.119) H2B(0.119) H00R(0.069) H11A(0.154) H11B(0.154)
 H11C(0.154) H12A(0.138) H12B(0.138) H12C(0.138) H01A(0.078) H01B(0.078)
 H13A(0.126) H13B(0.126) H13C(0.126) H01C(0.103) H01D(0.103) H01E(0.103)
 H01F(0.103) H17(0.079) H16(0.081) H01G(0.133) H01H(0.133) H01I(0.152)
 H23(0.063) H28(0.066) H29(0.067) H30(0.065) H36(0.067) H38(0.079) H39(0.078)
 H42A(0.195) H42B(0.195) H42C(0.195) H43A(0.132) H43B(0.132) H44A(0.16)
 H44B(0.16) H45A(0.217) H45B(0.217) H45C(0.217) H46A(0.108) H46B(0.108)
 H46C(0.108) H46D(0.108) H47A(0.127) H47B(0.127) H48A(0.187) H48B(0.187)
 H48C(0.187) H0AA(0.171) H0AB(0.171) H0AC(0.171) H1AA(0.195) H1AB(0.195)
 H1AC(0.195) H7A(0.173) H7B(0.173) H7C(0.173) H4A(0.139) H4B(0.139) H4C(0.139)
 H6A(0.152) H6B(0.152) H6C(0.152) H9A(0.138) H9B(0.138) H9C(0.138) H8A(0.147)
 H8B(0.147) H2AA(0.2) H2AB(0.2) H2AC(0.2) H1A(0.197) H1B(0.197) H1C(0.197)
 H3A(0.121) H3B(0.121) H3AA(0.183) H3AB(0.183) H3AC(0.183) H4AA(0.149)
 H4AB(0.149) H4AC(0.149) H5AA(0.135) H5AB(0.135) H01J(0.152)
 Fixed X: H2A(0.558922) H2B(0.594634) H00R(0.697777) H11A(0.928895)
 H11B(0.885618) H11C(0.900365) H12A(0.815077) H12B(0.758521) H12C(0.853249)
 H01A(0.81225) H01B(0.769727) H13A(0.737798) H13B(0.688476) H13C(0.750416)
 H01C(0.404622) H01D(0.462111) H01E(0.375177) H01F(0.464713) H17(0.857919)
 H16(0.879001) H01G(0.460626) H01H(0.454699) H01I(0.184121) H23(0.604974)
 H28(0.401833) H29(0.49258) H30(0.339406) H36(0.24155) H38(0.179443)
 H39(0.292433) H42A(0.137551) H42B(0.107446) H42C(0.045371) H43A(0.355989)
 H43B(0.293434) H44A(0.394155) H44B(0.325602) H45A(0.291075) H45B(0.226163)
 H45C(0.287377) H46A(0.871729) H46B(0.919355) H46C(0.86871) H46D(0.904224)
 H47A(0.960959) H47B(0.872797) H48A(0.018225) H48B(0.055317) H48C(0.099492)
 H0AA(0.035501) H0AB(0.059467) H0AC(-0.005095) H1AA(0.097184) H1AB(0.051682)
 H1AC(0.017238) H7A(0.08634) H7B(0.161177) H7C(0.07307) H4A(0.872038)
 H4B(0.781865) H4C(0.847477) H6A(0.902238) H6B(0.886802) H6C(0.932605)
 H9A(0.700286) H9B(0.723075) H9C(0.755721) H8A(0.382308) H8B(0.32353)
 H2AA(0.283148) H2AB(0.222938) H2AC(0.267814) H1A(0.8778) H1B(0.896427)
 H1C(0.965077) H3A(0.947719) H3B(0.994379) H3AA(0.974661) H3AB(0.890953)
 H3AC(0.965619) H4AA(0.177529) H4AB(0.156329) H4AC(0.088583) H5AA(0.441907)
 H5AB(0.375671) H01J(0.189346)
 Fixed Y: H2A(0.261041) H2B(0.189997) H00R(0.173218) H11A(0.102955)
 H11B(0.196981) H11C(0.132909) H12A(-0.004091) H12B(-0.037423) H12C(-0.041286)
 H01A(-0.040822) H01B(-0.00152) H13A(0.203039) H13B(0.111901) H13C(0.136099)
 H01C(0.523661) H01D(0.439066) H01E(0.510315) H01F(0.477145) H17(-0.011109)
 H16(-0.004081) H01G(0.165335) H01H(0.173367) H01I(0.197478) H23(0.250789)
 H28(0.449499) H29(0.363616) H30(0.497733) H36(0.54999) H38(0.638767)
 H39(0.572074) H42A(0.775972) H42B(0.736477) H42C(0.752614) H43A(0.403589)
 H43B(0.432864) H44A(0.290144) H44B(0.317845) H45A(0.193519) H45B(0.271597)
 H45C(0.263615) H46A(0.120737) H46B(0.053247) H46C(0.103044) H46D(0.087463)
 H47A(0.037206) H47B(0.002166) H48A(0.584585) H48B(0.516266) H48C(0.533521)
 H0AA(0.597586) H0AB(0.514754) H0AC(0.585384) H1AA(0.740287) H1AB(0.650669)
 H1AC(0.712144) H7A(0.572166) H7B(0.637203) H7C(0.677569) H4A(0.222601)
 H4B(0.239152) H4C(0.210898) H6A(0.059126) H6B(-0.017836) H6C(0.071198)
 H9A(0.113358) H9B(0.010191) H9C(0.06735) H8A(0.292897) H8B(0.373329)
 H2AA(0.204669) H2AB(0.28701) H2AC(0.25129) H1A(-0.089502) H1B(0.006384) H1C(-
 0.067427) H3A(-0.060317) H3B(0.020864) H3AA(-0.085719) H3AB(-0.123031) H3AC(-
 0.118611) H4AA(0.679706) H4AB(0.76088) H4AC(0.717896) H5AA(0.355875)
 H5AB(0.337191) H01J(0.225044)
 Fixed Z: H2A(0.671841) H2B(0.640899) H00R(0.267746) H11A(0.207358)
 H11B(0.194853) H11C(0.129943) H12A(0.105672) H12B(0.165263) H12C(0.178103)
 H01A(0.510357) H01B(0.576697) H13A(0.157521) H13B(0.15195) H13C(0.093954)
 H01C(0.823599) H01D(0.818307) H01E(0.823532) H01F(0.817946) H17(0.414466)
 H16(0.295743) H01G(0.619761) H01H(0.62627) H01I(0.653126) H23(0.312112)
 H28(0.362846) H29(0.30676) H30(0.476417) H36(0.539398) H38(0.729187)
 H39(0.781738) H42A(0.600007) H42B(0.67173) H42C(0.606948) H43A(0.886967)
 H43B(0.826037) H44A(0.818636) H44B(0.762317) H45A(0.837857) H45B(0.834238)
 H45C(0.900591) H46A(0.573266) H46B(0.525514) H46C(0.597563) H46D(0.522653)
 H47A(0.653442) H47B(0.667178) H48A(0.536685) H48B(0.593572) H48C(0.522639)
 H0AA(0.674311) H0AB(0.627079) H0AC(0.597583) H1AA(0.664458) H1AB(0.683957)
 H1AC(0.621253) H7A(0.504537) H7B(0.498705) H7C(0.499035) H4A(0.207782)
 H4B(0.180163) H4C(0.126515) H6A(0.123049) H6B(0.17863) H6C(0.202986)
 H9A(0.153808) H9B(0.161623) H9C(0.098528) H8A(0.921988) H8B(0.925236)
 H2AA(0.88232) H2AB(0.885503) H2AC(0.955616) H1A(0.658714) H1B(0.692213)
 H1C(0.691227) H3A(0.563382) H3B(0.600975) H3AA(0.572851) H3AB(0.59656)
 H3AC(0.651565) H4AA(0.50634) H4AB(0.556342) H4AC(0.505283) H5AA(0.857501)
 H5AB(0.799433) H01J(0.628425)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_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
Cl01 Cl 0.4133(13) 0.0764(14) 0.5353(7) 0.1327(9) Uani 0.126(7) 1 d D U P A 1
O1 O 0.69081(16) 0.12671(19) 0.58650(11) 0.0730(7) Uani 1 1 d . . . . .
Cl1 Cl 0.3994(16) 0.0590(15) 0.6840(9) 0.1666(12) Uani 0.126(7) 1 d D U P A 1
O2 O 0.57899(19) 0.2088(2) 0.68085(13) 0.0794(8) Uani 1 1 d . . . . .
H2A H 0.558922 0.261041 0.671841 0.119 Uiso 1 1 d G . . . .
H2B H 0.594634 0.189997 0.640899 0.119 Uiso 1 1 d G . . . .
Cl5 Cl 0.0859(3) 0.2164(3) 0.5662(2) 0.2054(19) Uani 0.745(4) 1 d D U P B 1
Cl4 Cl 0.0747(2) 0.2134(2) 0.7161(2) 0.1856(16) Uani 0.745(4) 1 d D U P B 1
O3 O 0.50751(19) 0.3717(2) 0.72086(12) 0.0920(10) Uani 1 1 d . . . . .
Cl6 Cl 0.1729(3) 0.3490(4) 0.6528(3) 0.1986(19) Uani 0.745(4) 1 d D U P B 1
N8 N 0.49373(16) 0.35951(19) 0.57856(12) 0.0559(7) Uani 1 1 d . . . . .
N7 N 0.59530(15) 0.24372(18) 0.50997(12) 0.0518(6) Uani 1 1 d . . . . .
N9 N 0.75183(16) 0.07547(18) 0.48885(13) 0.0547(7) Uani 1 1 d . . . . .
C00R C 0.7307(2) 0.1366(2) 0.29742(16) 0.0572(8) Uani 1 1 d . . . . .
H00R H 0.697777 0.173218 0.267746 0.069 Uiso 1 1 calc R . . . .
N10 N 0.39894(17) 0.4660(2) 0.72607(13) 0.0607(7) Uani 1 1 d . . . . .
C11 C 0.8877(4) 0.1348(6) 0.1793(3) 0.103(2) Uani 0.754(6) 1 d D U P C 1
H11A H 0.928895 0.102955 0.207358 0.154 Uiso 0.754(6) 1 calc GR . P C 1
H11B H 0.885618 0.196981 0.194853 0.154 Uiso 0.754(6) 1 calc GR . P C 1
H11C H 0.900365 0.132909 0.129943 0.154 Uiso 0.754(6) 1 calc GR . P C 1
C12 C 0.8088(4) -0.0075(4) 0.1562(3) 0.0923(19) Uani 0.754(6) 1 d D U P C 1
H12A H 0.815077 -0.004091 0.105672 0.138 Uiso 0.754(6) 1 calc GR . P C 1
H12B H 0.758521 -0.037423 0.165263 0.138 Uiso 0.754(6) 1 calc GR . P C 1
H12C H 0.853249 -0.041286 0.178103 0.138 Uiso 0.754(6) 1 calc GR . P C 1
C013 C 0.8009(2) 0.0147(3) 0.53601(18) 0.0654(9) Uani 1 1 d . . . . .
H01A H 0.812250 -0.040822 0.510357 0.078 Uiso 1 1 calc R . . . .
H01B H 0.769727 -0.001520 0.576697 0.078 Uiso 1 1 calc R . . . .
C13 C 0.7397(4) 0.1402(5) 0.1437(2) 0.0837(19) Uani 0.754(6) 1 d D U P C 1
H13A H 0.737798 0.203039 0.157521 0.126 Uiso 0.754(6) 1 calc GR . P C 1
H13B H 0.688476 0.111901 0.151950 0.126 Uiso 0.754(6) 1 calc GR . P C 1
H13C H 0.750416 0.136099 0.093954 0.126 Uiso 0.754(6) 1 calc GR . P C 1
C14 C 0.8081(2) 0.0913(3) 0.18834(18) 0.0711(10) Uani 1 1 d . . . . .
C15 C 0.7913(2) 0.0865(3) 0.26736(17) 0.0626(9) Uani 1 1 d . . . . .
C017 C 0.4086(3) 0.4626(3) 0.80455(18) 0.0859(13) Uani 1 1 d . U . . .
H01C H 0.404622 0.523661 0.823599 0.103 Uiso 0.812(7) 1 calc R . P D 1
H01D H 0.462111 0.439066 0.818307 0.103 Uiso 0.812(7) 1 calc R . P D 1
H01E H 0.375177 0.510315 0.823532 0.103 Uiso 0.188(7) 1 calc R . P D 2
H01F H 0.464713 0.477145 0.817946 0.103 Uiso 0.188(7) 1 calc R . P D 2
C17 C 0.8254(2) 0.0268(3) 0.38544(18) 0.0657(9) Uani 1 1 d . . . . .
H17 H 0.857919 -0.011109 0.414466 0.079 Uiso 1 1 calc R . . . .
C16 C 0.8379(2) 0.0311(3) 0.31399(18) 0.0673(9) Uani 1 1 d . . . . .
H16 H 0.879001 -0.004081 0.295743 0.081 Uiso 1 1 calc R . . . .
C18 C 0.7644(2) 0.0785(2) 0.41560(16) 0.0545(8) Uani 1 1 d . . . . .
C19 C 0.71662(19) 0.1349(2) 0.37034(15) 0.0517(7) Uani 1 1 d . . . . .
C01C C 0.4077(3) 0.1354(3) 0.6120(2) 0.1108(17) Uani 1 1 d D . . . .
H01G H 0.460626 0.165335 0.619761 0.133 Uiso 0.126(7) 1 calc R . P A 1
H01H H 0.454699 0.173367 0.626270 0.133 Uiso 0.874(7) 1 calc R . P A 2
C01F C 0.1371(5) 0.2383(5) 0.6487(4) 0.126(3) Uani 0.745(4) 1 d D U P B 1
H01I H 0.184121 0.197478 0.653126 0.152 Uiso 0.745(4) 1 calc R . P B 1
C20 C 0.65470(18) 0.1921(2) 0.40099(14) 0.0484(7) Uani 1 1 d . . . . .
C21 C 0.64712(19) 0.1916(2) 0.47542(14) 0.0507(7) Uani 1 1 d . . . . .
C22 C 0.6974(2) 0.1304(2) 0.52209(15) 0.0561(8) Uani 1 1 d . . . . .
C23 C 0.60266(19) 0.2489(2) 0.36153(15) 0.0528(8) Uani 1 1 d . . . . .
H23 H 0.604974 0.250789 0.312112 0.063 Uiso 1 1 calc R . . . .
C24 C 0.54731(18) 0.3029(2) 0.39508(14) 0.0486(7) Uani 1 1 d . . . . .
C25 C 0.54671(18) 0.2994(2) 0.47065(14) 0.0487(7) Uani 1 1 d . . . . .
C26 C 0.48993(19) 0.3580(2) 0.50736(14) 0.0503(7) Uani 1 1 d . . . . .
C27 C 0.43398(18) 0.4115(2) 0.46568(15) 0.0505(7) Uani 1 1 d . . . . .
C28 C 0.4375(2) 0.4126(2) 0.38967(15) 0.0546(8) Uani 1 1 d . . . . .
H28 H 0.401833 0.449499 0.362846 0.066 Uiso 1 1 calc R . . . .
C29 C 0.49151(19) 0.3612(2) 0.35625(15) 0.0555(8) Uani 1 1 d . . . . .
H29 H 0.492580 0.363616 0.306760 0.067 Uiso 1 1 calc R . . . .
C30 C 0.37758(19) 0.4627(2) 0.50218(15) 0.0542(8) Uani 1 1 d . . . . .
H30 H 0.339406 0.497733 0.476417 0.065 Uiso 1 1 calc R . . . .
C31 C 0.4404(2) 0.4116(2) 0.61118(15) 0.0543(8) Uani 1 1 d . . . . .
C32 C 0.37760(19) 0.4620(2) 0.57597(15) 0.0521(7) Uani 1 1 d . . . . .
C33 C 0.4526(2) 0.4139(3) 0.68979(16) 0.0647(9) Uani 1 1 d . . . . .
C34 C 0.3336(2) 0.5139(2) 0.69305(16) 0.0567(8) Uani 1 1 d . . . . .
C35 C 0.31994(19) 0.5111(2) 0.61885(15) 0.0513(7) Uani 1 1 d . . . . .
C36 C 0.25074(19) 0.5531(2) 0.58864(17) 0.0557(8) Uani 1 1 d . . . . .
H36 H 0.241550 0.549990 0.539398 0.067 Uiso 1 1 calc R . . . .
C37 C 0.1945(2) 0.5995(2) 0.62818(17) 0.0585(8) Uani 1 1 d . . . . .
C38 C 0.2138(2) 0.6058(3) 0.70092(17) 0.0660(9) Uani 1 1 d . . . . .
H38 H 0.179443 0.638767 0.729187 0.079 Uiso 1 1 calc R . . . .
C39 C 0.2815(2) 0.5651(3) 0.73294(17) 0.0647(9) Uani 1 1 d . . . . .
H39 H 0.292433 0.572074 0.781738 0.078 Uiso 1 1 calc R . . . .
C40 C 0.1155(2) 0.6374(3) 0.59388(19) 0.0656(9) Uani 1 1 d . . . . .
C42 C 0.1000(17) 0.7348(17) 0.6207(14) 0.130(3) Uani 0.223(7) 1 d D U P E 2
H42A H 0.137551 0.775972 0.600007 0.195 Uiso 0.223(7) 1 calc GR . P E 2
H42B H 0.107446 0.736477 0.671730 0.195 Uiso 0.223(7) 1 calc GR . P E 2
H42C H 0.045371 0.752614 0.606948 0.195 Uiso 0.223(7) 1 calc GR . P E 2
C43 C 0.3459(6) 0.4043(5) 0.8356(3) 0.1097(19) Uani 0.812(7) 1 d . U P D 1
H43A H 0.355989 0.403589 0.886967 0.132 Uiso 0.812(7) 1 calc R . P D 1
H43B H 0.293434 0.432864 0.826037 0.132 Uiso 0.812(7) 1 calc R . P D 1
C44 C 0.3405(6) 0.3173(6) 0.8130(4) 0.133(2) Uani 0.812(7) 1 d . U P D 1
H44A H 0.394155 0.290144 0.818636 0.160 Uiso 0.812(7) 1 calc R . P D 1
H44B H 0.325602 0.317845 0.762317 0.160 Uiso 0.812(7) 1 calc R . P D 1
C45 C 0.2807(6) 0.2558(7) 0.8498(6) 0.145(3) Uani 0.812(7) 1 d . U P D 1
H45A H 0.291075 0.193519 0.837857 0.217 Uiso 0.812(7) 1 calc GR . P D 1
H45B H 0.226163 0.271597 0.834238 0.217 Uiso 0.812(7) 1 calc GR . P D 1
H45C H 0.287377 0.263615 0.900591 0.217 Uiso 0.812(7) 1 calc GR . P D 1
C46 C 0.8802(3) 0.0570(3) 0.5624(2) 0.0903(13) Uani 1 1 d . U . . .
H46A H 0.871729 0.120737 0.573266 0.108 Uiso 0.498(11) 1 calc R . P F 1
H46B H 0.919355 0.053247 0.525514 0.108 Uiso 0.498(11) 1 calc R . P F 1
H46C H 0.868710 0.103044 0.597563 0.108 Uiso 0.502(11) 1 calc R . P F 2
H46D H 0.904224 0.087463 0.522653 0.108 Uiso 0.502(11) 1 calc R . P F 2
C47 C 0.9143(8) 0.0050(10) 0.6323(8) 0.105(3) Uani 0.498(11) 1 d . U P F 1
H47A H 0.960959 0.037206 0.653442 0.127 Uiso 0.498(11) 1 calc R . P F 1
H47B H 0.872797 0.002166 0.667178 0.127 Uiso 0.498(11) 1 calc R . P F 1
C48 C 0.0678(4) 0.5610(5) 0.5585(5) 0.124(3) Uani 0.777(7) 1 d D U P E 1
H48A H 0.018225 0.584585 0.536685 0.187 Uiso 0.777(7) 1 calc GR . P E 1
H48B H 0.055317 0.516266 0.593572 0.187 Uiso 0.777(7) 1 calc GR . P E 1
H48C H 0.099492 0.533521 0.522639 0.187 Uiso 0.777(7) 1 calc GR . P E 1
C0AA C 0.0441(12) 0.5778(18) 0.6265(15) 0.114(6) Uani 0.223(7) 1 d D U P E 2
H0AA H 0.035501 0.597586 0.674311 0.171 Uiso 0.223(7) 1 calc GR . P E 2
H0AB H 0.059467 0.514754 0.627079 0.171 Uiso 0.223(7) 1 calc GR . P E 2
H0AC H -0.005095 0.585384 0.597583 0.171 Uiso 0.223(7) 1 calc GR . P E 2
C1AA C 0.0659(5) 0.6899(7) 0.6456(4) 0.130(3) Uani 0.777(7) 1 d D U P E 1
H1AA H 0.097184 0.740287 0.664458 0.195 Uiso 0.777(7) 1 calc GR . P E 1
H1AB H 0.051682 0.650669 0.683957 0.195 Uiso 0.777(7) 1 calc GR . P E 1
H1AC H 0.017238 0.712144 0.621253 0.195 Uiso 0.777(7) 1 calc GR . P E 1
C7 C 0.1084(15) 0.631(2) 0.5178(10) 0.115(6) Uani 0.223(7) 1 d D U P E 2
H7A H 0.086340 0.572166 0.504537 0.173 Uiso 0.223(7) 1 calc GR . P E 2
H7B H 0.161177 0.637203 0.498705 0.173 Uiso 0.223(7) 1 calc GR . P E 2
H7C H 0.073070 0.677569 0.499035 0.173 Uiso 0.223(7) 1 calc GR . P E 2
C4 C 0.8297(12) 0.2032(11) 0.1741(8) 0.092(5) Uani 0.246(6) 1 d D U P C 2
H4A H 0.872038 0.222601 0.207782 0.139 Uiso 0.246(6) 1 calc GR . P C 2
H4B H 0.781865 0.239152 0.180163 0.139 Uiso 0.246(6) 1 calc GR . P C 2
H4C H 0.847477 0.210898 0.126515 0.139 Uiso 0.246(6) 1 calc GR . P C 2
C6 C 0.8902(11) 0.0467(15) 0.1717(10) 0.101(5) Uani 0.246(6) 1 d D U P C 2
H6A H 0.902238 0.059126 0.123049 0.152 Uiso 0.246(6) 1 calc GR . P C 2
H6B H 0.886802 -0.017836 0.178630 0.152 Uiso 0.246(6) 1 calc GR . P C 2
H6C H 0.932605 0.071198 0.202986 0.152 Uiso 0.246(6) 1 calc GR . P C 2
C9 C 0.7421(10) 0.0690(15) 0.1477(9) 0.092(5) Uani 0.246(6) 1 d D U P C 2
H9A H 0.700286 0.113358 0.153808 0.138 Uiso 0.246(6) 1 calc GR . P C 2
H9B H 0.723075 0.010191 0.161623 0.138 Uiso 0.246(6) 1 calc GR . P C 2
H9C H 0.755721 0.067350 0.098528 0.138 Uiso 0.246(6) 1 calc GR . P C 2
C8 C 0.339(2) 0.323(2) 0.8948(16) 0.123(3) Uani 0.188(7) 1 d . U P D 2
H8A H 0.382308 0.292897 0.921988 0.147 Uiso 0.188(7) 1 calc R . P D 2
H8B H 0.323530 0.373329 0.925236 0.147 Uiso 0.188(7) 1 calc R . P D 2
C2AA C 0.273(2) 0.261(3) 0.905(2) 0.133(7) Uani 0.188(7) 1 d . U P D 2
H2AA H 0.283148 0.204669 0.882320 0.200 Uiso 0.188(7) 1 calc GR . P D 2
H2AB H 0.222938 0.287010 0.885503 0.200 Uiso 0.188(7) 1 calc GR . P D 2
H2AC H 0.267814 0.251290 0.955616 0.200 Uiso 0.188(7) 1 calc GR . P D 2
C1 C 0.9182(8) -0.0429(12) 0.6655(8) 0.131(4) Uani 0.502(11) 1 d . U P F 2
H1A H 0.877800 -0.089502 0.658714 0.197 Uiso 0.502(11) 1 calc GR . P F 2
H1B H 0.896427 0.006384 0.692213 0.197 Uiso 0.502(11) 1 calc GR . P F 2
H1C H 0.965077 -0.067427 0.691227 0.197 Uiso 0.502(11) 1 calc GR . P F 2
C3 C 0.9420(7) -0.0091(10) 0.5954(7) 0.101(3) Uani 0.502(11) 1 d . U P F 2
H3A H 0.947719 -0.060317 0.563382 0.121 Uiso 0.502(11) 1 calc R . P F 2
H3B H 0.994379 0.020864 0.600975 0.121 Uiso 0.502(11) 1 calc R . P F 2
C3AA C 0.9386(8) -0.0890(10) 0.6115(8) 0.122(4) Uani 0.498(11) 1 d . U P F 1
H3AA H 0.974661 -0.085719 0.572851 0.183 Uiso 0.498(11) 1 calc GR . P F 1
H3AB H 0.890953 -0.123031 0.596560 0.183 Uiso 0.498(11) 1 calc GR . P F 1
H3AC H 0.965619 -0.118611 0.651565 0.183 Uiso 0.498(11) 1 calc GR . P F 1
Cl0A Cl 0.3375(9) 0.2176(10) 0.6213(16) 0.1755(16) Uani 0.126(7) 1 d D U P A 1
C4AA C 0.1365(4) 0.7054(5) 0.5349(4) 0.099(2) Uani 0.777(7) 1 d D U P E 1
H4AA H 0.177529 0.679706 0.506340 0.149 Uiso 0.777(7) 1 calc GR . P E 1
H4AB H 0.156329 0.760880 0.556342 0.149 Uiso 0.777(7) 1 calc GR . P E 1
H4AC H 0.088583 0.717896 0.505283 0.149 Uiso 0.777(7) 1 calc GR . P E 1
C5AA C 0.388(3) 0.375(3) 0.8412(17) 0.112(3) Uani 0.188(7) 1 d . U P D 2
H5AA H 0.441907 0.355875 0.857501 0.135 Uiso 0.188(7) 1 calc R . P D 2
H5AB H 0.375671 0.337191 0.799433 0.135 Uiso 0.188(7) 1 calc R . P D 2
Cl4A Cl 0.0528(7) 0.2017(7) 0.6262(9) 0.203(4) Uani 0.255(4) 1 d D U P B 2
Cl5A Cl 0.1461(7) 0.3040(9) 0.5288(6) 0.224(5) Uani 0.255(4) 1 d D U P B 2
Cl6A Cl 0.1389(11) 0.3588(12) 0.6712(10) 0.1986(19) Uani 0.255(4) 1 d D U P B 2
C01G C 0.1416(10) 0.2626(11) 0.6158(8) 0.126(3) Uani 0.255(4) 1 d D U P B 2
H01J H 0.189346 0.225044 0.628425 0.152 Uiso 0.255(4) 1 calc R . P B 2
Cl1A Cl 0.3675(2) 0.0883(3) 0.68732(13) 0.1666(12) Uani 0.874(7) 1 d D U P A 2
Cl0B Cl 0.33486(13) 0.20212(18) 0.5632(3) 0.1755(16) Uani 0.874(7) 1 d D U P A
2
Cl Cl 0.43865(17) 0.0483(2) 0.55575(14) 0.1327(9) Uani 0.874(7) 1 d D U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cl01 C01C 1.687(9) . ?
O1 C22 1.220(4) . ?
Cl1 C01C 1.767(9) . ?
O2 H2A 0.8502 . ?
O2 H2B 0.8501 . ?
Cl5 C01F 1.756(7) . ?
Cl4 C01F 1.708(7) . ?
O3 C33 1.222(4) . ?
Cl6 C01F 1.731(7) . ?
N8 C26 1.334(4) . ?
N8 C31 1.336(4) . ?
N7 C21 1.337(4) . ?
N7 C25 1.340(4) . ?
N9 C013 1.472(4) . ?
N9 C18 1.400(4) . ?
N9 C22 1.377(4) . ?
C00R H00R 0.9300 . ?
C00R C15 1.381(5) . ?
C00R C19 1.399(4) . ?
N10 C017 1.474(4) . ?
N10 C33 1.374(4) . ?
N10 C34 1.404(4) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C11 C14 1.475(7) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C12 C14 1.573(7) . ?
C013 H01A 0.9700 . ?
C013 H01B 0.9700 . ?
C013 C46 1.507(6) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C13 C14 1.548(7) . ?
C14 C15 1.523(5) . ?
C14 C4 1.707(17) . ?
C14 C6 1.548(15) . ?
C14 C9 1.338(16) . ?
C15 C16 1.397(5) . ?
C017 H01C 0.9700 . ?
C017 H01D 0.9700 . ?
C017 H01E 0.9700 . ?
C017 H01F 0.9700 . ?
C017 C43 1.482(9) . ?
C017 C5AA 1.51(4) . ?
C17 H17 0.9300 . ?
C17 C16 1.367(5) . ?
C17 C18 1.401(5) . ?
C16 H16 0.9300 . ?
C18 C19 1.401(4) . ?
C19 C20 1.460(4) . ?
C01C H01G 0.9800 . ?
C01C H01H 0.9800 . ?
C01C Cl0A 1.687(9) . ?
C01C Cl1A 1.734(5) . ?
C01C Cl0B 1.770(5) . ?
C01C Cl 1.751(5) . ?
C01F H01I 0.9800 . ?
C20 C21 1.408(4) . ?
C20 C23 1.385(4) . ?
C21 C22 1.481(4) . ?
C23 H23 0.9300 . ?
C23 C24 1.383(4) . ?
C24 C25 1.419(4) . ?
C24 C29 1.430(4) . ?
C25 C26 1.467(4) . ?
C26 C27 1.418(4) . ?
C27 C28 1.430(4) . ?
C27 C30 1.399(4) . ?
C28 H28 0.9300 . ?
C28 C29 1.344(4) . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
C30 C32 1.384(4) . ?
C31 C32 1.410(4) . ?
C31 C33 1.479(4) . ?
C32 C35 1.464(4) . ?
C34 C35 1.400(4) . ?
C34 C39 1.387(5) . ?
C35 C36 1.392(5) . ?
C36 H36 0.9300 . ?
C36 C37 1.392(4) . ?
C37 C38 1.389(5) . ?
C37 C40 1.529(5) . ?
C38 H38 0.9300 . ?
C38 C39 1.378(5) . ?
C39 H39 0.9300 . ?
C40 C42 1.54(2) . ?
C40 C48 1.506(7) . ?
C40 C0AA 1.61(2) . ?
C40 C1AA 1.511(7) . ?
C40 C7 1.43(2) . ?
C40 C4AA 1.542(7) . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C43 C44 1.349(11) . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C44 C45 1.527(11) . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C46 H46C 0.9700 . ?
C46 H46D 0.9700 . ?
C46 C47 1.598(14) . ?
C46 C3 1.518(12) . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C47 C3AA 1.50(2) . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C0AA H0AA 0.9600 . ?
C0AA H0AB 0.9600 . ?
C0AA H0AC 0.9600 . ?
C1AA H1AA 0.9600 . ?
C1AA H1AB 0.9600 . ?
C1AA H1AC 0.9600 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C2AA 1.44(5) . ?
C8 C5AA 1.52(5) . ?
C2AA H2AA 0.9600 . ?
C2AA H2AB 0.9600 . ?
C2AA H2AC 0.9600 . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C1 C3 1.48(2) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3AA H3AA 0.9600 . ?
C3AA H3AB 0.9600 . ?
C3AA H3AC 0.9600 . ?
C4AA H4AA 0.9600 . ?
C4AA H4AB 0.9600 . ?
C4AA H4AC 0.9600 . ?
C5AA H5AA 0.9700 . ?
C5AA H5AB 0.9700 . ?
Cl4A C01G 1.734(10) . ?
Cl5A C01G 1.747(10) . ?
Cl6A C01G 1.757(10) . ?
C01G H01J 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
H2A O2 H2B 104.5 . . ?
C26 N8 C31 117.9(3) . . ?
C21 N7 C25 117.4(2) . . ?
C18 N9 C013 120.4(3) . . ?
C22 N9 C013 115.7(3) . . ?
C22 N9 C18 123.8(3) . . ?
C15 C00R H00R 118.4 . . ?
C15 C00R C19 123.2(3) . . ?
C19 C00R H00R 118.4 . . ?
C33 N10 C017 115.8(3) . . ?
C33 N10 C34 123.9(3) . . ?
C34 N10 C017 120.1(3) . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C14 C11 H11A 109.5 . . ?
C14 C11 H11B 109.5 . . ?
C14 C11 H11C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C12 H12A 109.5 . . ?
C14 C12 H12B 109.5 . . ?
C14 C12 H12C 109.5 . . ?
N9 C013 H01A 109.0 . . ?
N9 C013 H01B 109.0 . . ?
N9 C013 C46 112.8(3) . . ?
H01A C013 H01B 107.8 . . ?
C46 C013 H01A 109.0 . . ?
C46 C013 H01B 109.0 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C14 C13 H13A 109.5 . . ?
C14 C13 H13B 109.5 . . ?
C14 C13 H13C 109.5 . . ?
C11 C14 C12 109.5(4) . . ?
C11 C14 C13 111.3(5) . . ?
C11 C14 C15 109.7(4) . . ?
C13 C14 C12 103.9(4) . . ?
C15 C14 C12 109.6(4) . . ?
C15 C14 C13 112.7(3) . . ?
C15 C14 C4 104.2(6) . . ?
C15 C14 C6 112.3(7) . . ?
C6 C14 C4 100.7(9) . . ?
C9 C14 C15 111.2(8) . . ?
C9 C14 C4 108.5(11) . . ?
C9 C14 C6 118.3(11) . . ?
C00R C15 C14 122.8(3) . . ?
C00R C15 C16 116.2(3) . . ?
C16 C15 C14 121.0(3) . . ?
N10 C017 H01C 109.3 . . ?
N10 C017 H01D 109.3 . . ?
N10 C017 H01E 107.8 . . ?
N10 C017 H01F 107.8 . . ?
N10 C017 C43 111.6(4) . . ?
N10 C017 C5AA 117.9(14) . . ?
H01C C017 H01D 108.0 . . ?
H01E C017 H01F 107.2 . . ?
C43 C017 H01C 109.3 . . ?
C43 C017 H01D 109.3 . . ?
C5AA C017 H01E 107.8 . . ?
C5AA C017 H01F 107.8 . . ?
C16 C17 H17 119.5 . . ?
C16 C17 C18 121.0(3) . . ?
C18 C17 H17 119.5 . . ?
C15 C16 H16 118.8 . . ?
C17 C16 C15 122.4(3) . . ?
C17 C16 H16 118.8 . . ?
N9 C18 C17 121.5(3) . . ?
N9 C18 C19 120.5(3) . . ?
C17 C18 C19 118.0(3) . . ?
C00R C19 C18 119.2(3) . . ?
C00R C19 C20 121.8(3) . . ?
C18 C19 C20 119.0(3) . . ?
Cl01 C01C Cl1 109.5(9) . . ?
Cl01 C01C H01G 105.8 . . ?
Cl01 C01C Cl0A 121.5(8) . . ?
Cl1 C01C H01G 105.8 . . ?
Cl0A C01C Cl1 107.3(8) . . ?
Cl0A C01C H01G 105.8 . . ?
Cl1A C01C H01H 109.4 . . ?
Cl1A C01C Cl0B 111.5(3) . . ?
Cl1A C01C Cl 109.4(3) . . ?
Cl0B C01C H01H 109.4 . . ?
Cl C01C H01H 109.4 . . ?
Cl C01C Cl0B 107.6(3) . . ?
Cl5 C01F H01I 107.8 . . ?
Cl4 C01F Cl5 109.4(5) . . ?
Cl4 C01F Cl6 112.6(5) . . ?
Cl4 C01F H01I 107.8 . . ?
Cl6 C01F Cl5 111.1(5) . . ?
Cl6 C01F H01I 107.8 . . ?
C21 C20 C19 119.0(3) . . ?
C23 C20 C19 124.2(3) . . ?
C23 C20 C21 116.8(3) . . ?
N7 C21 C20 124.6(3) . . ?
N7 C21 C22 114.4(2) . . ?
C20 C21 C22 121.0(3) . . ?
O1 C22 N9 120.9(3) . . ?
O1 C22 C21 122.6(3) . . ?
N9 C22 C21 116.5(3) . . ?
C20 C23 H23 119.8 . . ?
C24 C23 C20 120.5(3) . . ?
C24 C23 H23 119.8 . . ?
C23 C24 C25 118.1(3) . . ?
C23 C24 C29 122.2(3) . . ?
C25 C24 C29 119.7(3) . . ?
N7 C25 C24 122.6(3) . . ?
N7 C25 C26 118.5(2) . . ?
C24 C25 C26 118.9(3) . . ?
N8 C26 C25 118.7(3) . . ?
N8 C26 C27 122.7(3) . . ?
C27 C26 C25 118.6(2) . . ?
C26 C27 C28 119.9(3) . . ?
C30 C27 C26 117.2(3) . . ?
C30 C27 C28 122.8(3) . . ?
C27 C28 H28 119.4 . . ?
C29 C28 C27 121.3(3) . . ?
C29 C28 H28 119.4 . . ?
C24 C29 H29 119.3 . . ?
C28 C29 C24 121.5(3) . . ?
C28 C29 H29 119.3 . . ?
C27 C30 H30 119.4 . . ?
C32 C30 C27 121.1(3) . . ?
C32 C30 H30 119.4 . . ?
N8 C31 C32 124.8(3) . . ?
N8 C31 C33 114.2(3) . . ?
C32 C31 C33 121.1(3) . . ?
C30 C32 C31 115.9(3) . . ?
C30 C32 C35 125.2(3) . . ?
C31 C32 C35 118.8(3) . . ?
O3 C33 N10 121.7(3) . . ?
O3 C33 C31 121.7(3) . . ?
N10 C33 C31 116.6(3) . . ?
C35 C34 N10 120.5(3) . . ?
C39 C34 N10 121.0(3) . . ?
C39 C34 C35 118.6(3) . . ?
C34 C35 C32 118.9(3) . . ?
C36 C35 C32 122.3(3) . . ?
C36 C35 C34 118.7(3) . . ?
C35 C36 H36 118.2 . . ?
C37 C36 C35 123.5(3) . . ?
C37 C36 H36 118.2 . . ?
C36 C37 C40 121.9(3) . . ?
C38 C37 C36 115.5(3) . . ?
C38 C37 C40 122.5(3) . . ?
C37 C38 H38 118.6 . . ?
C39 C38 C37 122.7(3) . . ?
C39 C38 H38 118.6 . . ?
C34 C39 H39 119.7 . . ?
C38 C39 C34 120.6(3) . . ?
C38 C39 H39 119.7 . . ?
C37 C40 C42 110.6(11) . . ?
C37 C40 C0AA 105.3(8) . . ?
C37 C40 C4AA 108.9(3) . . ?
C42 C40 C0AA 104.3(11) . . ?
C48 C40 C37 109.2(4) . . ?
C48 C40 C1AA 112.2(5) . . ?
C48 C40 C4AA 107.3(5) . . ?
C1AA C40 C37 113.1(4) . . ?
C1AA C40 C4AA 106.0(5) . . ?
C7 C40 C37 114.9(9) . . ?
C7 C40 C42 112.6(13) . . ?
C7 C40 C0AA 108.4(13) . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C017 C43 H43A 107.9 . . ?
C017 C43 H43B 107.9 . . ?
H43A C43 H43B 107.2 . . ?
C44 C43 C017 117.5(6) . . ?
C44 C43 H43A 107.9 . . ?
C44 C43 H43B 107.9 . . ?
C43 C44 H44A 108.1 . . ?
C43 C44 H44B 108.1 . . ?
C43 C44 C45 116.9(8) . . ?
H44A C44 H44B 107.3 . . ?
C45 C44 H44A 108.1 . . ?
C45 C44 H44B 108.1 . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C013 C46 H46A 109.7 . . ?
C013 C46 H46B 109.7 . . ?
C013 C46 H46C 108.5 . . ?
C013 C46 H46D 108.5 . . ?
C013 C46 C47 109.7(6) . . ?
C013 C46 C3 114.9(6) . . ?
H46A C46 H46B 108.2 . . ?
H46C C46 H46D 107.5 . . ?
C47 C46 H46A 109.7 . . ?
C47 C46 H46B 109.7 . . ?
C3 C46 H46C 108.5 . . ?
C3 C46 H46D 108.5 . . ?
C46 C47 H47A 110.0 . . ?
C46 C47 H47B 110.0 . . ?
H47A C47 H47B 108.4 . . ?
C3AA C47 C46 108.4(11) . . ?
C3AA C47 H47A 110.0 . . ?
C3AA C47 H47B 110.0 . . ?
C40 C48 H48A 109.5 . . ?
C40 C48 H48B 109.5 . . ?
C40 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C40 C0AA H0AA 109.5 . . ?
C40 C0AA H0AB 109.5 . . ?
C40 C0AA H0AC 109.5 . . ?
H0AA C0AA H0AB 109.5 . . ?
H0AA C0AA H0AC 109.5 . . ?
H0AB C0AA H0AC 109.5 . . ?
C40 C1AA H1AA 109.5 . . ?
C40 C1AA H1AB 109.5 . . ?
C40 C1AA H1AC 109.5 . . ?
H1AA C1AA H1AB 109.5 . . ?
H1AA C1AA H1AC 109.5 . . ?
H1AB C1AA H1AC 109.5 . . ?
C40 C7 H7A 109.5 . . ?
C40 C7 H7B 109.5 . . ?
C40 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C14 C4 H4A 109.5 . . ?
C14 C4 H4B 109.5 . . ?
C14 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C14 C6 H6A 109.5 . . ?
C14 C6 H6B 109.5 . . ?
C14 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C14 C9 H9A 109.5 . . ?
C14 C9 H9B 109.5 . . ?
C14 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
H8A C8 H8B 104.2 . . ?
C2AA C8 H8A 100.2 . . ?
C2AA C8 H8B 100.2 . . ?
C2AA C8 C5AA 147(3) . . ?
C5AA C8 H8A 100.2 . . ?
C5AA C8 H8B 100.2 . . ?
C8 C2AA H2AA 109.5 . . ?
C8 C2AA H2AB 109.5 . . ?
C8 C2AA H2AC 109.5 . . ?
H2AA C2AA H2AB 109.5 . . ?
H2AA C2AA H2AC 109.5 . . ?
H2AB C2AA H2AC 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C3 C1 H1A 109.5 . . ?
C3 C1 H1B 109.5 . . ?
C3 C1 H1C 109.5 . . ?
C46 C3 H3A 109.2 . . ?
C46 C3 H3B 109.2 . . ?
C1 C3 C46 112.2(11) . . ?
C1 C3 H3A 109.2 . . ?
C1 C3 H3B 109.2 . . ?
H3A C3 H3B 107.9 . . ?
C47 C3AA H3AA 109.5 . . ?
C47 C3AA H3AB 109.5 . . ?
C47 C3AA H3AC 109.5 . . ?
H3AA C3AA H3AB 109.5 . . ?
H3AA C3AA H3AC 109.5 . . ?
H3AB C3AA H3AC 109.5 . . ?
C40 C4AA H4AA 109.5 . . ?
C40 C4AA H4AB 109.5 . . ?
C40 C4AA H4AC 109.5 . . ?
H4AA C4AA H4AB 109.5 . . ?
H4AA C4AA H4AC 109.5 . . ?
H4AB C4AA H4AC 109.5 . . ?
C017 C5AA C8 150(3) . . ?
C017 C5AA H5AA 99.2 . . ?
C017 C5AA H5AB 99.2 . . ?
C8 C5AA H5AA 99.2 . . ?
C8 C5AA H5AB 99.2 . . ?
H5AA C5AA H5AB 104.0 . . ?
Cl4A C01G Cl5A 111.0(10) . . ?
Cl4A C01G Cl6A 107.6(10) . . ?
Cl4A C01G H01J 110.7 . . ?
Cl5A C01G Cl6A 106.0(10) . . ?
Cl5A C01G H01J 110.7 . . ?
Cl6A C01G H01J 110.7 . . ?

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
N8 C26 C27 C28 174.8(3) . . . . ?
N8 C26 C27 C30 -4.4(5) . . . . ?
N8 C31 C32 C30 -6.2(5) . . . . ?
N8 C31 C32 C35 175.7(3) . . . . ?
N8 C31 C33 O3 0.5(6) . . . . ?
N8 C31 C33 N10 -179.5(3) . . . . ?
N7 C21 C22 O1 1.4(5) . . . . ?
N7 C21 C22 N9 -179.9(3) . . . . ?
N7 C25 C26 N8 5.8(4) . . . . ?
N7 C25 C26 C27 -175.0(3) . . . . ?
N9 C013 C46 C47 160.0(7) . . . . ?
N9 C013 C46 C3 -165.4(7) . . . . ?
N9 C18 C19 C00R 179.9(3) . . . . ?
N9 C18 C19 C20 1.3(5) . . . . ?
C00R C15 C16 C17 -0.5(6) . . . . ?
C00R C19 C20 C21 -175.9(3) . . . . ?
C00R C19 C20 C23 3.0(5) . . . . ?
N10 C017 C43 C44 56.6(9) . . . . ?
N10 C017 C5AA C8 -123(6) . . . . ?
N10 C34 C35 C32 -3.6(5) . . . . ?
N10 C34 C35 C36 174.6(3) . . . . ?
N10 C34 C39 C38 -174.6(3) . . . . ?
C11 C14 C15 C00R 111.9(5) . . . . ?
C11 C14 C15 C16 -67.2(6) . . . . ?
C12 C14 C15 C00R -127.8(4) . . . . ?
C12 C14 C15 C16 53.1(5) . . . . ?
C013 N9 C18 C17 -2.3(5) . . . . ?
C013 N9 C18 C19 178.7(3) . . . . ?
C013 N9 C22 O1 -0.9(5) . . . . ?
C013 N9 C22 C21 -179.6(3) . . . . ?
C013 C46 C47 C3AA 67.9(11) . . . . ?
C013 C46 C3 C1 -71.4(13) . . . . ?
C13 C14 C15 C00R -12.7(6) . . . . ?
C13 C14 C15 C16 168.2(5) . . . . ?
C14 C15 C16 C17 178.6(4) . . . . ?
C15 C00R C19 C18 -1.5(5) . . . . ?
C15 C00R C19 C20 177.0(3) . . . . ?
C017 N10 C33 O3 -3.9(6) . . . . ?
C017 N10 C33 C31 176.0(3) . . . . ?
C017 N10 C34 C35 -174.5(4) . . . . ?
C017 N10 C34 C39 5.7(5) . . . . ?
C017 C43 C44 C45 175.0(7) . . . . ?
C17 C18 C19 C00R 0.9(5) . . . . ?
C17 C18 C19 C20 -177.7(3) . . . . ?
C16 C17 C18 N9 -179.1(3) . . . . ?
C16 C17 C18 C19 -0.1(6) . . . . ?
C18 N9 C013 C46 86.1(4) . . . . ?
C18 N9 C22 O1 -177.8(3) . . . . ?
C18 N9 C22 C21 3.5(5) . . . . ?
C18 C17 C16 C15 -0.1(6) . . . . ?
C18 C19 C20 C21 2.7(5) . . . . ?
C18 C19 C20 C23 -178.4(3) . . . . ?
C19 C00R C15 C14 -177.8(3) . . . . ?
C19 C00R C15 C16 1.3(5) . . . . ?
C19 C20 C21 N7 177.0(3) . . . . ?
C19 C20 C21 C22 -3.6(5) . . . . ?
C19 C20 C23 C24 -178.0(3) . . . . ?
C20 C21 C22 O1 -178.0(3) . . . . ?
C20 C21 C22 N9 0.7(5) . . . . ?
C20 C23 C24 C25 1.2(5) . . . . ?
C20 C23 C24 C29 -178.8(3) . . . . ?
C21 N7 C25 C24 1.5(5) . . . . ?
C21 N7 C25 C26 -179.3(3) . . . . ?
C21 C20 C23 C24 0.9(5) . . . . ?
C22 N9 C013 C46 -90.9(4) . . . . ?
C22 N9 C18 C17 174.4(3) . . . . ?
C22 N9 C18 C19 -4.6(5) . . . . ?
C23 C20 C21 N7 -2.0(5) . . . . ?
C23 C20 C21 C22 177.4(3) . . . . ?
C23 C24 C25 N7 -2.5(5) . . . . ?
C23 C24 C25 C26 178.4(3) . . . . ?
C23 C24 C29 C28 179.3(3) . . . . ?
C24 C25 C26 N8 -175.1(3) . . . . ?
C24 C25 C26 C27 4.1(4) . . . . ?
C25 N7 C21 C20 0.8(5) . . . . ?
C25 N7 C21 C22 -178.6(3) . . . . ?
C25 C24 C29 C28 -0.6(5) . . . . ?
C25 C26 C27 C28 -4.4(5) . . . . ?
C25 C26 C27 C30 176.4(3) . . . . ?
C26 N8 C31 C32 3.2(5) . . . . ?
C26 N8 C31 C33 -176.1(3) . . . . ?
C26 C27 C28 C29 2.2(5) . . . . ?
C26 C27 C30 C32 1.1(5) . . . . ?
C27 C28 C29 C24 0.4(5) . . . . ?
C27 C30 C32 C31 3.8(5) . . . . ?
C27 C30 C32 C35 -178.3(3) . . . . ?
C28 C27 C30 C32 -178.1(3) . . . . ?
C29 C24 C25 N7 177.4(3) . . . . ?
C29 C24 C25 C26 -1.7(4) . . . . ?
C30 C27 C28 C29 -178.7(3) . . . . ?
C30 C32 C35 C34 -171.7(3) . . . . ?
C30 C32 C35 C36 10.2(5) . . . . ?
C31 N8 C26 C25 -178.5(3) . . . . ?
C31 N8 C26 C27 2.3(5) . . . . ?
C31 C32 C35 C34 6.2(5) . . . . ?
C31 C32 C35 C36 -172.0(3) . . . . ?
C32 C31 C33 O3 -178.9(4) . . . . ?
C32 C31 C33 N10 1.1(5) . . . . ?
C32 C35 C36 C37 179.3(3) . . . . ?
C33 N10 C017 C43 -103.0(5) . . . . ?
C33 N10 C017 C5AA -68.8(19) . . . . ?
C33 N10 C34 C35 -0.4(5) . . . . ?
C33 N10 C34 C39 179.9(4) . . . . ?
C33 C31 C32 C30 173.1(3) . . . . ?
C33 C31 C32 C35 -5.0(5) . . . . ?
C34 N10 C017 C43 71.6(5) . . . . ?
C34 N10 C017 C5AA 105.8(19) . . . . ?
C34 N10 C33 O3 -178.3(4) . . . . ?
C34 N10 C33 C31 1.7(5) . . . . ?
C34 C35 C36 C37 1.2(5) . . . . ?
C35 C34 C39 C38 5.6(6) . . . . ?
C35 C36 C37 C38 3.2(5) . . . . ?
C35 C36 C37 C40 -174.5(3) . . . . ?
C36 C37 C38 C39 -3.2(6) . . . . ?
C36 C37 C40 C42 -135.5(12) . . . . ?
C36 C37 C40 C48 57.7(6) . . . . ?
C36 C37 C40 C0AA 112.4(12) . . . . ?
C36 C37 C40 C1AA -176.6(6) . . . . ?
C36 C37 C40 C7 -6.7(15) . . . . ?
C36 C37 C40 C4AA -59.0(5) . . . . ?
C37 C38 C39 C34 -1.1(6) . . . . ?
C38 C37 C40 C42 47.0(12) . . . . ?
C38 C37 C40 C48 -119.7(6) . . . . ?
C38 C37 C40 C0AA -65.1(13) . . . . ?
C38 C37 C40 C1AA 5.9(7) . . . . ?
C38 C37 C40 C7 175.8(15) . . . . ?
C38 C37 C40 C4AA 123.5(5) . . . . ?
C39 C34 C35 C32 176.2(3) . . . . ?
C39 C34 C35 C36 -5.6(5) . . . . ?
C40 C37 C38 C39 174.4(4) . . . . ?
C4 C14 C15 C00R 58.7(8) . . . . ?
C4 C14 C15 C16 -120.4(8) . . . . ?
C6 C14 C15 C00R 166.8(10) . . . . ?
C6 C14 C15 C16 -12.2(11) . . . . ?
C9 C14 C15 C00R -58.0(12) . . . . ?
C9 C14 C15 C16 122.9(11) . . . . ?
C2AA C8 C5AA C017 105(8) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
