# Supplementary Information (SI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# 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_final1_a
_database_code_depnum_ccdc_archive 'CCDC 2485128'
loop_
_audit_author_name
_audit_author_address
'Manisha Pal'
;Indian Institute of Science Education and Research Bhopal
India
;
_audit_update_record             
;
2025-09-04 deposited with the CCDC.	2026-04-13 downloaded from the CCDC.
;
_audit_creation_date             2024-11-12
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C71 H77 N5, C H Cl'
_chemical_formula_sum            'C71 H77 Cl0.50 N5 O0.50'
_chemical_formula_weight         1026.10
_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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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                   13.162(3)
_cell_length_b                   14.991(4)
_cell_length_c                   16.491(4)
_cell_angle_alpha                79.736(12)
_cell_angle_beta                 78.645(9)
_cell_angle_gamma                66.662(10)
_cell_volume                     2911.0(13)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9109
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.90
_cell_measurement_theta_min      2.25
_shelx_estimated_absorpt_T_max   0.999
_shelx_estimated_absorpt_T_min   0.997
_exptl_absorpt_coefficient_mu    0.091
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.6623
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1149 before and 0.0755 after correction.
The Ratio of minimum to maximum transmission is 0.8878.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.171
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1101
_exptl_crystal_size_max          0.028
_exptl_crystal_size_mid          0.019
_exptl_crystal_size_min          0.009
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0812
_diffrn_reflns_av_unetI/netI     0.0462
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            158115
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.127
_diffrn_reflns_theta_min         1.975
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_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           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                13179
_reflns_number_total             17080
_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 V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 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    ?
_refine_diff_density_max         1.617
_refine_diff_density_min         -1.549
_refine_diff_density_rms         0.106
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     719
_refine_ls_number_reflns         17080
_refine_ls_number_restraints     24
_refine_ls_R_factor_all          0.1342
_refine_ls_R_factor_gt           0.1120
_refine_ls_restrained_S_all      1.082
_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)+(0.1406P)²+7.6485P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3035
_refine_ls_wR_factor_ref         0.3218
_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. Uiso/Uaniso restraints and constraints
Uanis(C11) \\sim Ueq, Uanis(C64) \\sim Ueq, Uanis(C65) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(C63) \\sim Ueq, Uanis(C64) \\sim Ueq, Uanis(C65) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
3.a Ternary CH refined with riding coordinates:
 C0AA(H1)
3.b Secondary CH2 refined with riding coordinates:
 C66(H66A,H66B), C71(H71A,H71B), C67(H67A,H67B), C70(H70A,H70B), C63(H63A,
 H63B), C72(H72A,H72B), C64(H64A,H64B), C73(H73A,H73B)
3.c Aromatic/amide H refined with riding coordinates:
 C17(H17), C26(H26), C58(H58), C8(H8), C43(H43), C22(H22), C19(H19), C39(H39),
 C21(H21), C33(H33), C31(H31), C38(H38), C41(H41)
3.d Idealised Me refined as rotating group:
 C51(H51A,H51B,H51C), C52(H52A,H52B,H52C), C69(H69A,H69B,H69C), C62(H62A,H62B,
 H62C), C50(H50A,H50B,H50C), C60(H60A,H60B,H60C), C68(H68A,H68B,H68C), C61(H61A,
 H61B,H61C), C48(H48A,H48B,H48C), C46(H46A,H46B,H46C), C54(H54A,H54B,H54C),
 C55(H55A,H55B,H55C), C56(H56A,H56B,H56C), C47(H47A,H47B,H47C), C74(H74A,H74B,
 H74C), C65(H65A,H65B,H65C)
;
_atom_sites_solution_hydrogens   geom
_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
N4 N 0.06678(18) 0.59878(16) 0.36915(13) 0.0164(4) Uani 1 1 d . . . . .
N2 N 0.41803(19) 0.36072(17) 0.40977(14) 0.0195(4) Uani 1 1 d . . . . .
N5 N -0.07564(19) 0.74173(17) 0.34283(14) 0.0195(4) Uani 1 1 d . . . . .
N3 N 0.24037(18) 0.47496(16) 0.38972(13) 0.0169(4) Uani 1 1 d . . . . .
N1 N 0.5747(2) 0.22466(19) 0.40945(16) 0.0256(5) Uani 1 1 d . . . . .
C15 C 0.0593(2) 0.60876(18) 0.28335(15) 0.0159(4) Uani 1 1 d . . . . .
C13 C -0.0196(2) 0.68144(19) 0.40091(16) 0.0185(5) Uani 1 1 d . . . . .
C14 C -0.0281(2) 0.69785(19) 0.27137(16) 0.0172(5) Uani 1 1 d . . . . .
C10 C 0.1407(2) 0.53397(19) 0.42249(15) 0.0164(5) Uani 1 1 d . . . . .
C17 C 0.1933(2) 0.45126(19) 0.22352(16) 0.0176(5) Uani 1 1 d . . . . .
H17 H 0.2231 0.4254 0.2744 0.021 Uiso 1 1 calc R . . . .
C16 C 0.1115(2) 0.54593(18) 0.21725(15) 0.0154(4) Uani 1 1 d . . . . .
C35 C 0.6472(2) 0.3282(2) 0.19393(17) 0.0196(5) Uani 1 1 d . . . . .
C2 C 0.5772(2) 0.2819(2) 0.33500(17) 0.0212(5) Uani 1 1 d . . . . .
C24 C -0.0182(2) 0.67900(19) 0.12789(15) 0.0169(5) Uani 1 1 d . . . . .
C25 C -0.0700(2) 0.73699(19) 0.19376(16) 0.0172(5) Uani 1 1 d . . . . .
C30 C 0.6635(2) 0.2593(2) 0.26537(17) 0.0209(5) Uani 1 1 d . . . . .
C1 C 0.4837(2) 0.3684(2) 0.33322(16) 0.0196(5) Uani 1 1 d . . . . .
C23 C -0.0588(2) 0.7147(2) 0.04992(16) 0.0198(5) Uani 1 1 d . . . . .
C7 C 0.3086(2) 0.41339(19) 0.44188(16) 0.0178(5) Uani 1 1 d . . . . .
C44 C 0.4734(2) 0.4465(2) 0.26590(17) 0.0195(5) Uani 1 1 d . . . . .
C26 C -0.1605(2) 0.8252(2) 0.18408(17) 0.0206(5) Uani 1 1 d . . . . .
H26 H -0.1947 0.8621 0.2301 0.025 Uiso 1 1 calc R . . . .
C58 C -0.1479(2) 0.8045(2) 0.04201(17) 0.0213(5) Uani 1 1 d . . . . .
H58 H -0.1730 0.8286 -0.0107 0.026 Uiso 1 1 calc R . . . .
C29 C 0.2327(2) 0.39341(19) 0.15764(16) 0.0192(5) Uani 1 1 d . . . . .
C9 C 0.1075(2) 0.53948(19) 0.50894(15) 0.0169(5) Uani 1 1 d . . . . .
C11 C 0.0144(2) 0.6218(2) 0.54206(16) 0.0186(5) Uani 1 1 d . U . . .
C36 C 0.5556(2) 0.4201(2) 0.19475(17) 0.0199(5) Uani 1 1 d . . . . .
C8 C 0.1753(2) 0.46371(19) 0.55999(16) 0.0184(5) Uani 1 1 d . . . . .
H8 H 0.1512 0.4582 0.6182 0.022 Uiso 1 1 calc R . . . .
C28 C 0.0683(2) 0.58531(19) 0.13965(15) 0.0168(5) Uani 1 1 d . . . . .
C6 C 0.2772(2) 0.39585(19) 0.52800(16) 0.0187(5) Uani 1 1 d . . . . .
C43 C 0.3981(2) 0.5431(2) 0.26790(18) 0.0219(5) Uani 1 1 d . . . . .
H43 H 0.3464 0.5611 0.3168 0.026 Uiso 1 1 calc R . . . .
C12 C -0.0438(2) 0.6941(2) 0.48758(16) 0.0199(5) Uani 1 1 d . . . . .
C22 C -0.0089(2) 0.6562(2) -0.01740(17) 0.0228(5) Uani 1 1 d . . . . .
H22 H -0.0325 0.6807 -0.0706 0.027 Uiso 1 1 calc R . . . .
C3 C 0.4804(2) 0.2734(2) 0.45421(18) 0.0235(5) Uani 1 1 d . . . . .
C19 C 0.1923(2) 0.4333(2) 0.08260(17) 0.0227(5) Uani 1 1 d . . . . .
H19 H 0.2205 0.3956 0.0368 0.027 Uiso 1 1 calc R . . . .
C66 C -0.0049(2) 0.6269(2) 0.63428(16) 0.0226(5) Uani 1 1 d . . . . .
H66A H -0.0026 0.5625 0.6634 0.027 Uiso 1 1 calc R . . . .
H66B H -0.0807 0.6755 0.6495 0.027 Uiso 1 1 calc R . . . .
C20 C 0.1114(2) 0.5272(2) 0.07232(16) 0.0204(5) Uani 1 1 d . . . . .
C57 C -0.2016(2) 0.8601(2) 0.10840(17) 0.0221(5) Uani 1 1 d . . . . .
C34 C 0.7275(2) 0.3057(2) 0.12182(18) 0.0241(5) Uani 1 1 d . . . . .
C5 C 0.3477(2) 0.3147(2) 0.57917(17) 0.0226(5) Uani 1 1 d . . . . .
C71 C 0.3131(2) 0.3057(2) 0.67159(17) 0.0243(6) Uani 1 1 d . . . . .
H71A H 0.3543 0.2382 0.6954 0.029 Uiso 1 1 calc R . . . .
H71B H 0.2324 0.3175 0.6832 0.029 Uiso 1 1 calc R . . . .
C39 C 0.7108(3) 0.3745(3) 0.04868(19) 0.0308(7) Uani 1 1 d . . . . .
H39 H 0.7607 0.3582 -0.0013 0.037 Uiso 1 1 calc R . . . .
C21 C 0.0713(3) 0.5665(2) -0.00643(17) 0.0247(6) Uani 1 1 d . . . . .
H21 H 0.1021 0.5284 -0.0519 0.030 Uiso 1 1 calc R . . . .
C51 C 0.3526(3) 0.2541(2) 0.2512(2) 0.0300(6) Uani 1 1 d . . . . .
H51A H 0.3783 0.2999 0.2684 0.045 Uiso 1 1 calc GR . . . .
H51B H 0.4125 0.1892 0.2513 0.045 Uiso 1 1 calc GR . . . .
H51C H 0.2873 0.2503 0.2900 0.045 Uiso 1 1 calc GR . . . .
C33 C 0.8221(3) 0.2192(2) 0.12459(19) 0.0267(6) Uani 1 1 d . . . . .
H33 H 0.8750 0.2046 0.0758 0.032 Uiso 1 1 calc R . . . .
C40 C 0.3965(2) 0.6143(2) 0.2002(2) 0.0273(6) Uani 1 1 d . . . . .
C67 C 0.0796(3) 0.6542(2) 0.66493(19) 0.0306(6) Uani 1 1 d . . . . .
H67A H 0.1559 0.6150 0.6399 0.037 Uiso 1 1 calc R . . . .
H67B H 0.0660 0.7241 0.6465 0.037 Uiso 1 1 calc R . . . .
C49 C 0.3209(2) 0.2894(2) 0.16422(18) 0.0233(5) Uani 1 1 d . . . . .
C31 C 0.7601(2) 0.1738(2) 0.26633(19) 0.0244(6) Uani 1 1 d . . . . .
H31 H 0.7704 0.1288 0.3154 0.029 Uiso 1 1 calc R . . . .
C37 C 0.5477(2) 0.4900(2) 0.12361(18) 0.0268(6) Uani 1 1 d . . . . .
C70 C 0.3351(3) 0.3776(2) 0.71485(19) 0.0282(6) Uani 1 1 d . . . . .
H70A H 0.4165 0.3627 0.7071 0.034 Uiso 1 1 calc R . . . .
H70B H 0.2984 0.4449 0.6886 0.034 Uiso 1 1 calc R . . . .
C4 C 0.4440(3) 0.2509(2) 0.54023(19) 0.0274(6) Uani 1 1 d . . . . .
C63 C -0.1311(3) 0.7916(2) 0.50922(18) 0.0287(6) Uani 1 1 d . U . . .
H63A H -0.1650 0.7851 0.5681 0.034 Uiso 1 1 calc R . . . .
H63B H -0.1910 0.8122 0.4739 0.034 Uiso 1 1 calc R . . . .
C38 C 0.6254(3) 0.4622(3) 0.0496(2) 0.0335(7) Uani 1 1 d . . . . .
H38 H 0.6164 0.5065 0.0002 0.040 Uiso 1 1 calc R . . . .
C32 C 0.8412(2) 0.1538(2) 0.1962(2) 0.0268(6) Uani 1 1 d . . . . .
C41 C 0.4679(3) 0.5850(2) 0.1278(2) 0.0305(7) Uani 1 1 d . . . . .
H41 H 0.4626 0.6309 0.0795 0.037 Uiso 1 1 calc R . . . .
C53 C -0.3056(3) 0.9531(2) 0.0980(2) 0.0306(7) Uani 1 1 d . . . . .
C59 C 0.3189(3) 0.7218(2) 0.2036(2) 0.0336(7) Uani 1 1 d . . . . .
C52 C 0.2757(3) 0.2185(3) 0.1418(3) 0.0410(9) Uani 1 1 d . . . . .
H52A H 0.2086 0.2198 0.1808 0.061 Uiso 1 1 calc GR . . . .
H52B H 0.3327 0.1522 0.1453 0.061 Uiso 1 1 calc GR . . . .
H52C H 0.2568 0.2382 0.0850 0.061 Uiso 1 1 calc GR . . . .
C69 C 0.2914(3) 0.3721(3) 0.8080(2) 0.0341(7) Uani 1 1 d . . . . .
H69A H 0.2111 0.3852 0.8159 0.051 Uiso 1 1 calc GR . . . .
H69B H 0.3040 0.4208 0.8329 0.051 Uiso 1 1 calc GR . . . .
H69C H 0.3309 0.3066 0.8348 0.051 Uiso 1 1 calc GR . . . .
C72 C 0.5163(3) 0.1547(3) 0.5826(2) 0.0377(8) Uani 1 1 d . . . . .
H72A H 0.5241 0.1640 0.6387 0.045 Uiso 1 1 calc R . . . .
H72B H 0.5918 0.1315 0.5499 0.045 Uiso 1 1 calc R . . . .
C62 C 0.2518(3) 0.7419(3) 0.2893(3) 0.0398(8) Uani 1 1 d . . . . .
H62A H 0.1992 0.7082 0.3017 0.060 Uiso 1 1 calc GR . . . .
H62B H 0.2103 0.8124 0.2901 0.060 Uiso 1 1 calc GR . . . .
H62C H 0.3027 0.7180 0.3313 0.060 Uiso 1 1 calc GR . . . .
C45 C 0.9505(3) 0.0642(2) 0.1980(3) 0.0373(8) Uani 1 1 d . . . . .
C50 C 0.4258(3) 0.2868(3) 0.1029(2) 0.0374(8) Uani 1 1 d . . . . .
H50A H 0.4090 0.2984 0.0458 0.056 Uiso 1 1 calc GR . . . .
H50B H 0.4857 0.2226 0.1113 0.056 Uiso 1 1 calc GR . . . .
H50C H 0.4499 0.3376 0.1125 0.056 Uiso 1 1 calc GR . . . .
C60 C 0.3889(3) 0.7860(3) 0.1807(3) 0.0438(9) Uani 1 1 d . . . . .
H60A H 0.4442 0.7660 0.2191 0.066 Uiso 1 1 calc GR . . . .
H60B H 0.3398 0.8546 0.1849 0.066 Uiso 1 1 calc GR . . . .
H60C H 0.4273 0.7785 0.1236 0.066 Uiso 1 1 calc GR . . . .
C68 C 0.0721(4) 0.6367(3) 0.7589(2) 0.0426(9) Uani 1 1 d . . . . .
H68A H 0.1270 0.6558 0.7764 0.064 Uiso 1 1 calc GR . . . .
H68B H 0.0877 0.5673 0.7772 0.064 Uiso 1 1 calc GR . . . .
H68C H -0.0032 0.6758 0.7839 0.064 Uiso 1 1 calc GR . . . .
C61 C 0.2373(3) 0.7505(3) 0.1401(3) 0.0424(9) Uani 1 1 d . . . . .
H61A H 0.2795 0.7407 0.0842 0.064 Uiso 1 1 calc GR . . . .
H61B H 0.1881 0.8194 0.1416 0.064 Uiso 1 1 calc GR . . . .
H61C H 0.1923 0.7098 0.1538 0.064 Uiso 1 1 calc GR . . . .
C48 C 0.9456(3) -0.0102(3) 0.2730(3) 0.0499(11) Uani 1 1 d . . . . .
H48A H 0.9331 0.0196 0.3242 0.075 Uiso 1 1 calc GR . . . .
H48B H 1.0164 -0.0668 0.2706 0.075 Uiso 1 1 calc GR . . . .
H48C H 0.8842 -0.0314 0.2725 0.075 Uiso 1 1 calc GR . . . .
C46 C 1.0438(3) 0.0997(3) 0.1990(3) 0.0497(10) Uani 1 1 d . . . . .
H46A H 1.0437 0.1500 0.1521 0.074 Uiso 1 1 calc GR . . . .
H46B H 1.1158 0.0446 0.1943 0.074 Uiso 1 1 calc GR . . . .
H46C H 1.0317 0.1272 0.2513 0.074 Uiso 1 1 calc GR . . . .
C54 C -0.4042(3) 0.9235(4) 0.0924(3) 0.0556(12) Uani 1 1 d . . . . .
H54A H -0.3837 0.8835 0.0464 0.083 Uiso 1 1 calc GR . . . .
H54B H -0.4703 0.9825 0.0825 0.083 Uiso 1 1 calc GR . . . .
H54C H -0.4207 0.8858 0.1447 0.083 Uiso 1 1 calc GR . . . .
C55 C -0.2875(4) 1.0196(3) 0.0208(3) 0.0581(14) Uani 1 1 d . . . . .
H55A H -0.2205 1.0327 0.0217 0.087 Uiso 1 1 calc GR . . . .
H55B H -0.3524 1.0813 0.0195 0.087 Uiso 1 1 calc GR . . . .
H55C H -0.2778 0.9878 -0.0288 0.087 Uiso 1 1 calc GR . . . .
C56 C -0.3424(4) 1.0123(3) 0.1725(2) 0.0439(9) Uani 1 1 d . . . . .
H56A H -0.3596 0.9723 0.2229 0.066 Uiso 1 1 calc GR . . . .
H56B H -0.4092 1.0708 0.1628 0.066 Uiso 1 1 calc GR . . . .
H56C H -0.2821 1.0319 0.1793 0.066 Uiso 1 1 calc GR . . . .
C64 C -0.0794(4) 0.8704(3) 0.4960(3) 0.0524(11) Uani 1 1 d . U . . .
H64A H -0.0400 0.8720 0.4384 0.063 Uiso 1 1 calc R . . . .
H64B H -0.0230 0.8509 0.5342 0.063 Uiso 1 1 calc R . . . .
C47 C 0.9777(4) 0.0142(3) 0.1176(3) 0.0490(10) Uani 1 1 d . . . . .
H47A H 0.9135 0.0002 0.1106 0.073 Uiso 1 1 calc GR . . . .
H47B H 1.0430 -0.0469 0.1218 0.073 Uiso 1 1 calc GR . . . .
H47C H 0.9939 0.0579 0.0696 0.073 Uiso 1 1 calc GR . . . .
C73 C 0.4637(4) 0.0782(3) 0.5900(3) 0.0498(10) Uani 1 1 d . . . . .
H73A H 0.3890 0.1013 0.6237 0.060 Uiso 1 1 calc R . . . .
H73B H 0.4536 0.0712 0.5339 0.060 Uiso 1 1 calc R . . . .
C74 C 0.5350(5) -0.0216(3) 0.6301(3) 0.0613(13) Uani 1 1 d . . . . .
H74A H 0.6038 -0.0501 0.5921 0.092 Uiso 1 1 calc GR . . . .
H74B H 0.4931 -0.0648 0.6416 0.092 Uiso 1 1 calc GR . . . .
H74C H 0.5539 -0.0137 0.6823 0.092 Uiso 1 1 calc GR . . . .
C65 C -0.1641(5) 0.9748(5) 0.5104(5) 0.084(2) Uani 1 1 d . U . . .
H65A H -0.2046 1.0036 0.4623 0.125 Uiso 1 1 calc GR . . . .
H65B H -0.1241 1.0153 0.5174 0.125 Uiso 1 1 calc GR . . . .
H65C H -0.2172 0.9718 0.5606 0.125 Uiso 1 1 calc GR . . . .
Cl1 Cl 0.3878(3) 0.58387(19) 0.5008(2) 0.1246(9) Uani 1 1 d . . . . .
C0AA C 0.5032(12) 0.5276(9) 0.4616(6) 0.132(4) Uani 1 1 d . . . . .
H1 H 0.5328 0.5674 0.4860 0.158 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
N4 C15 1.415(3) . ?
N4 C13 1.408(3) . ?
N4 C10 1.396(3) . ?
N2 C1 1.397(3) . ?
N2 C7 1.388(3) . ?
N2 C3 1.402(3) . ?
N5 C13 1.311(3) . ?
N5 C14 1.368(3) . ?
N3 C10 1.329(3) . ?
N3 C7 1.328(3) . ?
N1 C2 1.370(4) . ?
N1 C3 1.316(4) . ?
C15 C14 1.387(3) . ?
C15 C16 1.451(3) . ?
C13 C12 1.432(4) . ?
C14 C25 1.428(3) . ?
C10 C9 1.414(3) . ?
C17 C16 1.402(3) . ?
C17 C29 1.400(4) . ?
C16 C28 1.436(3) . ?
C35 C30 1.411(4) . ?
C35 C36 1.427(4) . ?
C35 C34 1.418(4) . ?
C2 C30 1.430(4) . ?
C2 C1 1.390(4) . ?
C24 C25 1.406(4) . ?
C24 C23 1.423(4) . ?
C24 C28 1.425(4) . ?
C25 C26 1.394(4) . ?
C30 C31 1.403(4) . ?
C1 C44 1.446(4) . ?
C23 C58 1.396(4) . ?
C23 C22 1.428(4) . ?
C7 C6 1.407(4) . ?
C44 C36 1.424(4) . ?
C44 C43 1.397(4) . ?
C26 C57 1.390(4) . ?
C58 C57 1.396(4) . ?
C29 C19 1.384(4) . ?
C29 C49 1.531(4) . ?
C9 C11 1.450(4) . ?
C9 C8 1.395(4) . ?
C11 C12 1.354(4) . ?
C11 C66 1.502(4) . ?
C36 C37 1.418(4) . ?
C8 C6 1.394(4) . ?
C28 C20 1.421(4) . ?
C6 C5 1.450(4) . ?
C43 C40 1.396(4) . ?
C12 C63 1.510(4) . ?
C22 C21 1.348(4) . ?
C3 C4 1.430(4) . ?
C19 C20 1.394(4) . ?
C66 C67 1.522(4) . ?
C20 C21 1.436(4) . ?
C57 C53 1.530(4) . ?
C34 C39 1.432(4) . ?
C34 C33 1.399(4) . ?
C5 C71 1.500(4) . ?
C5 C4 1.367(4) . ?
C71 C70 1.535(5) . ?
C39 C38 1.350(5) . ?
C51 C49 1.517(4) . ?
C33 C32 1.389(4) . ?
C40 C41 1.385(5) . ?
C40 C59 1.533(4) . ?
C67 C68 1.515(5) . ?
C49 C52 1.533(5) . ?
C49 C50 1.534(5) . ?
C31 C32 1.397(4) . ?
C37 C38 1.435(4) . ?
C37 C41 1.398(4) . ?
C70 C69 1.531(4) . ?
C4 C72 1.513(4) . ?
C63 C64 1.547(6) . ?
C32 C45 1.531(4) . ?
C53 C54 1.550(6) . ?
C53 C55 1.512(5) . ?
C53 C56 1.532(5) . ?
C59 C62 1.522(5) . ?
C59 C60 1.535(5) . ?
C59 C61 1.533(5) . ?
C72 C73 1.535(6) . ?
C45 C48 1.520(5) . ?
C45 C46 1.523(6) . ?
C45 C47 1.550(6) . ?
C64 C65 1.547(7) . ?
C73 C74 1.527(6) . ?
Cl1 C0AA 1.492(15) . ?
Cl1 C0AA 1.821(14) 2_666 ?
C0AA Cl1 1.821(14) 2_666 ?
C0AA C0AA 1.390(16) 2_666 ?

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
C13 N4 C15 106.1(2) . . ?
C10 N4 C15 135.6(2) . . ?
C10 N4 C13 118.2(2) . . ?
C1 N2 C3 106.2(2) . . ?
C7 N2 C1 133.6(2) . . ?
C7 N2 C3 119.8(2) . . ?
C13 N5 C14 105.0(2) . . ?
C7 N3 C10 117.5(2) . . ?
C3 N1 C2 105.2(2) . . ?
N4 C15 C16 134.9(2) . . ?
C14 C15 N4 103.4(2) . . ?
C14 C15 C16 121.3(2) . . ?
N4 C13 C12 122.5(2) . . ?
N5 C13 N4 112.2(2) . . ?
N5 C13 C12 125.2(2) . . ?
N5 C14 C15 113.2(2) . . ?
N5 C14 C25 123.0(2) . . ?
C15 C14 C25 123.6(2) . . ?
N4 C10 C9 117.5(2) . . ?
N3 C10 N4 118.8(2) . . ?
N3 C10 C9 123.6(2) . . ?
C29 C17 C16 122.5(2) . . ?
C17 C16 C15 126.7(2) . . ?
C17 C16 C28 118.5(2) . . ?
C28 C16 C15 114.7(2) . . ?
C30 C35 C36 121.4(2) . . ?
C30 C35 C34 118.1(2) . . ?
C34 C35 C36 120.4(2) . . ?
N1 C2 C30 126.1(2) . . ?
N1 C2 C1 112.1(2) . . ?
C1 C2 C30 121.8(2) . . ?
C25 C24 C23 117.8(2) . . ?
C25 C24 C28 121.3(2) . . ?
C23 C24 C28 120.9(2) . . ?
C24 C25 C14 116.1(2) . . ?
C26 C25 C14 122.5(2) . . ?
C26 C25 C24 121.3(2) . . ?
C35 C30 C2 116.4(2) . . ?
C31 C30 C35 120.7(3) . . ?
C31 C30 C2 122.9(3) . . ?
N2 C1 C44 132.8(2) . . ?
C2 C1 N2 104.3(2) . . ?
C2 C1 C44 122.6(2) . . ?
C24 C23 C22 118.7(2) . . ?
C58 C23 C24 119.3(2) . . ?
C58 C23 C22 122.0(2) . . ?
N2 C7 C6 117.1(2) . . ?
N3 C7 N2 118.4(2) . . ?
N3 C7 C6 124.5(2) . . ?
C36 C44 C1 114.2(2) . . ?
C43 C44 C1 126.2(2) . . ?
C43 C44 C36 119.4(2) . . ?
C57 C26 C25 121.3(3) . . ?
C57 C58 C23 122.7(2) . . ?
C17 C29 C49 122.9(2) . . ?
C19 C29 C17 118.3(2) . . ?
C19 C29 C49 118.7(2) . . ?
C10 C9 C11 122.2(2) . . ?
C8 C9 C10 115.4(2) . . ?
C8 C9 C11 122.3(2) . . ?
C9 C11 C66 118.0(2) . . ?
C12 C11 C9 118.2(2) . . ?
C12 C11 C66 123.6(2) . . ?
C44 C36 C35 122.5(2) . . ?
C37 C36 C35 119.3(2) . . ?
C37 C36 C44 118.2(2) . . ?
C6 C8 C9 121.9(2) . . ?
C24 C28 C16 122.9(2) . . ?
C20 C28 C16 118.6(2) . . ?
C20 C28 C24 118.5(2) . . ?
C7 C6 C5 122.0(2) . . ?
C8 C6 C7 114.8(2) . . ?
C8 C6 C5 123.2(2) . . ?
C40 C43 C44 122.0(3) . . ?
C13 C12 C63 115.2(2) . . ?
C11 C12 C13 119.1(2) . . ?
C11 C12 C63 125.6(2) . . ?
C21 C22 C23 120.8(3) . . ?
N2 C3 C4 120.3(2) . . ?
N1 C3 N2 112.0(2) . . ?
N1 C3 C4 127.5(3) . . ?
C29 C19 C20 121.8(2) . . ?
C11 C66 C67 114.1(2) . . ?
C28 C20 C21 119.3(2) . . ?
C19 C20 C28 120.2(2) . . ?
C19 C20 C21 120.5(2) . . ?
C26 C57 C58 117.6(3) . . ?
C26 C57 C53 122.1(3) . . ?
C58 C57 C53 120.2(3) . . ?
C35 C34 C39 118.6(3) . . ?
C33 C34 C35 119.6(3) . . ?
C33 C34 C39 121.8(3) . . ?
C6 C5 C71 118.8(2) . . ?
C4 C5 C6 117.8(2) . . ?
C4 C5 C71 123.4(3) . . ?
C5 C71 C70 113.0(2) . . ?
C38 C39 C34 121.1(3) . . ?
C22 C21 C20 121.6(3) . . ?
C32 C33 C34 122.3(3) . . ?
C43 C40 C59 122.4(3) . . ?
C41 C40 C43 117.9(3) . . ?
C41 C40 C59 119.8(3) . . ?
C68 C67 C66 111.8(3) . . ?
C29 C49 C52 109.7(2) . . ?
C29 C49 C50 108.9(2) . . ?
C51 C49 C29 112.6(2) . . ?
C51 C49 C52 107.5(3) . . ?
C51 C49 C50 109.0(3) . . ?
C52 C49 C50 109.0(3) . . ?
C32 C31 C30 120.9(3) . . ?
C36 C37 C38 118.7(3) . . ?
C41 C37 C36 119.7(3) . . ?
C41 C37 C38 121.5(3) . . ?
C69 C70 C71 111.9(3) . . ?
C3 C4 C72 116.3(3) . . ?
C5 C4 C3 119.8(3) . . ?
C5 C4 C72 123.8(3) . . ?
C12 C63 C64 111.1(3) . . ?
C39 C38 C37 121.5(3) . . ?
C33 C32 C31 118.2(3) . . ?
C33 C32 C45 120.2(3) . . ?
C31 C32 C45 121.5(3) . . ?
C40 C41 C37 122.1(3) . . ?
C57 C53 C54 108.6(3) . . ?
C57 C53 C56 112.7(3) . . ?
C55 C53 C57 111.8(3) . . ?
C55 C53 C54 109.5(4) . . ?
C55 C53 C56 107.7(3) . . ?
C56 C53 C54 106.3(3) . . ?
C40 C59 C60 109.2(3) . . ?
C40 C59 C61 109.2(3) . . ?
C62 C59 C40 112.6(3) . . ?
C62 C59 C60 108.5(3) . . ?
C62 C59 C61 108.7(3) . . ?
C61 C59 C60 108.6(3) . . ?
C4 C72 C73 110.1(3) . . ?
C32 C45 C47 109.8(3) . . ?
C48 C45 C32 112.5(3) . . ?
C48 C45 C46 110.1(4) . . ?
C48 C45 C47 108.9(3) . . ?
C46 C45 C32 107.8(3) . . ?
C46 C45 C47 107.6(3) . . ?
C63 C64 C65 114.9(4) . . ?
C74 C73 C72 112.4(4) . . ?
C0AA Cl1 C0AA 48.4(5) . 2_666 ?
Cl1 C0AA Cl1 131.6(5) . 2_666 ?
C0AA C0AA Cl1 53.3(10) 2_666 2_666 ?
C0AA C0AA Cl1 78.3(12) 2_666 . ?

_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 0.230 0.909 0.394 81.6 4.0 ?
2 0.770 0.091 0.606 81.6 4.0 ?

_olex2_submission_special_instructions 'No special instructions were received'
