# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2023

####################################################################### 
# 
# 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. 
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#######################################################################

data_DPMBF2
_database_code_depnum_ccdc_archive 'CCDC 2241367'
loop_
_audit_author_name
_audit_author_address
'Su Yuanting'
;SooChow University
China
;
_audit_update_record             
;
2023-02-12 deposited with the CCDC.	2023-05-10 downloaded from the CCDC.
;
_audit_creation_date             2022-06-27
_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         'C48 H61 B F2 N2'
_chemical_formula_sum            'C48 H61 B F2 N2'
_chemical_formula_weight         714.79
_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 0.0148 0.0070 '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'
B B 0.0070 0.0029 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0599 0.0411 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0253 0.0136 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   12.4314(16)
_cell_length_b                   21.814(3)
_cell_length_c                   16.532(2)
_cell_angle_alpha                90
_cell_angle_beta                 106.318(7)
_cell_angle_gamma                90
_cell_volume                     4302.6(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9806
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      53.635
_cell_measurement_theta_min      2.997
_shelx_estimated_absorpt_T_max   0.980
_shelx_estimated_absorpt_T_min   0.928
_exptl_absorpt_coefficient_mu    0.343
_exptl_absorpt_correction_T_max  0.7506
_exptl_absorpt_correction_T_min  0.5054
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1394 before and 0.0947 after correction.
The Ratio of minimum to maximum transmission is 0.6733.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.103
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1544
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0878
_diffrn_reflns_av_unetI/netI     0.0796
_diffrn_reflns_Laue_measured_fraction_full 0.974
_diffrn_reflns_Laue_measured_fraction_max 0.962
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            37880
_diffrn_reflns_point_group_measured_fraction_full 0.974
_diffrn_reflns_point_group_measured_fraction_max 0.962
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         54.316
_diffrn_reflns_theta_min         2.996
_diffrn_ambient_temperature      120.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5048
_reflns_number_total             7694
_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 V8.40A (?, 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         0.296
_refine_diff_density_min         -0.373
_refine_diff_density_rms         0.086
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     493
_refine_ls_number_reflns         7694
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1114
_refine_ls_R_factor_gt           0.0701
_refine_ls_restrained_S_all      1.021
_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)+(0.0951P)²+2.6695P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1771
_refine_ls_wR_factor_ref         0.2036
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C16(H16), C19(H19), C22(H22), C40(H40), C43(H43), C46(H46)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C7(H7), C8(H8), C12(H12), C14(H14), C27(H27), C29(H29),
 C36(H36), C38(H38)
2.c Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C20(H20A,H20B,H20C), C21(H21A,H21B,
 H21C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C31(H31A,H31B,H31C), C32(H32A,
 H32B,H32C), C33(H33A,H33B,H33C), C41(H41A,H41B,H41C), C42(H42A,H42B,H42C),
 C44(H44A,H44B,H44C), C45(H45A,H45B,H45C), C47(H47A,H47B,H47C), C48(H48A,H48B,
 H48C)
;
_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
F1 F 0.30037(15) 0.25475(7) 0.42494(12) 0.0463(5) Uani 1 1 d . . . . .
F2 F 0.25222(14) 0.25884(7) 0.28094(11) 0.0448(5) Uani 1 1 d . . . . .
N1 N 0.40894(18) 0.19591(9) 0.35266(14) 0.0302(5) Uani 1 1 d . . . . .
N2 N 0.41914(18) 0.31074(9) 0.35893(14) 0.0309(5) Uani 1 1 d . . . . .
C1 C 0.3707(2) 0.13731(11) 0.34660(18) 0.0325(6) Uani 1 1 d . . . . .
C2 C 0.4587(2) 0.09783(12) 0.34191(19) 0.0373(7) Uani 1 1 d . . . . .
H2 H 0.454556 0.054459 0.336858 0.045 Uiso 1 1 calc R . . . .
C3 C 0.5519(2) 0.13348(11) 0.34598(19) 0.0368(7) Uani 1 1 d . . . . .
H3 H 0.623533 0.119232 0.344523 0.044 Uiso 1 1 calc R . . . .
C4 C 0.5206(2) 0.19506(11) 0.35272(18) 0.0337(7) Uani 1 1 d . . . . .
C5 C 0.5828(2) 0.24938(11) 0.35774(18) 0.0324(6) Uani 1 1 d . . . . .
C6 C 0.5321(2) 0.30594(11) 0.36298(18) 0.0330(6) Uani 1 1 d . . . . .
C7 C 0.5770(2) 0.36592(11) 0.36642(19) 0.0369(7) Uani 1 1 d . . . . .
H7 H 0.652208 0.376503 0.369568 0.044 Uiso 1 1 calc R . . . .
C8 C 0.4903(2) 0.40599(12) 0.36429(19) 0.0367(7) Uani 1 1 d . . . . .
H8 H 0.495273 0.449448 0.366462 0.044 Uiso 1 1 calc R . . . .
C9 C 0.3928(2) 0.37075(11) 0.35831(17) 0.0302(6) Uani 1 1 d . . . . .
C10 C 0.2553(2) 0.12156(11) 0.34879(18) 0.0304(6) Uani 1 1 d . . . . .
C11 C 0.2356(2) 0.10814(11) 0.42634(18) 0.0329(6) Uani 1 1 d . . . . .
C12 C 0.1265(2) 0.09403(12) 0.42816(19) 0.0372(7) Uani 1 1 d . . . . .
H12 H 0.113214 0.084670 0.480640 0.045 Uiso 1 1 calc R . . . .
C13 C 0.0371(2) 0.09331(12) 0.35548(19) 0.0375(7) Uani 1 1 d . . . . .
C14 C 0.0596(2) 0.10578(12) 0.27939(19) 0.0370(7) Uani 1 1 d . . . . .
H14 H -0.000761 0.104580 0.229174 0.044 Uiso 1 1 calc R . . . .
C15 C 0.1665(2) 0.12002(11) 0.27315(18) 0.0325(6) Uani 1 1 d . . . . .
C16 C 0.3304(2) 0.10634(12) 0.50792(18) 0.0380(7) Uani 1 1 d . . . . .
H16 H 0.398597 0.124088 0.496050 0.046 Uiso 1 1 calc R . . . .
C17 C 0.3062(3) 0.14374(15) 0.5787(2) 0.0535(9) Uani 1 1 d . . . . .
H17A H 0.288825 0.186095 0.559776 0.080 Uiso 1 1 calc GR . . . .
H17B H 0.372168 0.143262 0.627970 0.080 Uiso 1 1 calc GR . . . .
H17C H 0.242172 0.125897 0.593826 0.080 Uiso 1 1 calc GR . . . .
C18 C 0.3565(3) 0.03928(13) 0.5350(2) 0.0514(9) Uani 1 1 d . . . . .
H18A H 0.289233 0.019823 0.543076 0.077 Uiso 1 1 calc GR . . . .
H18B H 0.416787 0.037991 0.587986 0.077 Uiso 1 1 calc GR . . . .
H18C H 0.380189 0.017280 0.491224 0.077 Uiso 1 1 calc GR . . . .
C19 C -0.0821(3) 0.07909(15) 0.3566(2) 0.0492(8) Uani 1 1 d . . . . .
H19 H -0.132425 0.108210 0.316569 0.059 Uiso 1 1 calc R . . . .
C20 C -0.1045(3) 0.08738(15) 0.4414(2) 0.0535(9) Uani 1 1 d . . . . .
H20A H -0.063281 0.056206 0.480729 0.080 Uiso 1 1 calc GR . . . .
H20B H -0.184958 0.083036 0.434856 0.080 Uiso 1 1 calc GR . . . .
H20C H -0.079720 0.128265 0.463501 0.080 Uiso 1 1 calc GR . . . .
C21 C -0.1146(3) 0.01437(19) 0.3229(2) 0.0715(12) Uani 1 1 d . . . . .
H21A H -0.104554 0.010617 0.266373 0.107 Uiso 1 1 calc GR . . . .
H21B H -0.193151 0.006625 0.320146 0.107 Uiso 1 1 calc GR . . . .
H21C H -0.066733 -0.015594 0.360558 0.107 Uiso 1 1 calc GR . . . .
C22 C 0.1860(2) 0.13162(12) 0.18786(18) 0.0368(7) Uani 1 1 d . . . . .
H22 H 0.259438 0.153304 0.197878 0.044 Uiso 1 1 calc R . . . .
C23 C 0.0954(3) 0.17281(14) 0.1306(2) 0.0463(8) Uani 1 1 d . . . . .
H23A H 0.021370 0.154693 0.124184 0.069 Uiso 1 1 calc GR . . . .
H23B H 0.108936 0.176355 0.075156 0.069 Uiso 1 1 calc GR . . . .
H23C H 0.098385 0.213594 0.155982 0.069 Uiso 1 1 calc GR . . . .
C24 C 0.1949(3) 0.07111(14) 0.1435(2) 0.0524(9) Uani 1 1 d . . . . .
H24A H 0.256560 0.046692 0.178809 0.079 Uiso 1 1 calc GR . . . .
H24B H 0.209430 0.079560 0.089272 0.079 Uiso 1 1 calc GR . . . .
H24C H 0.124538 0.048314 0.133926 0.079 Uiso 1 1 calc GR . . . .
C25 C 0.7002(2) 0.24902(11) 0.3521(2) 0.0344(7) Uani 1 1 d . . . . .
C26 C 0.7915(2) 0.25596(11) 0.4247(2) 0.0371(7) Uani 1 1 d . . . . .
C27 C 0.8990(3) 0.26004(12) 0.4144(2) 0.0424(8) Uani 1 1 d . . . . .
H27 H 0.961083 0.264405 0.462975 0.051 Uiso 1 1 calc R . . . .
C28 C 0.9185(3) 0.25799(12) 0.3360(2) 0.0422(8) Uani 1 1 d . . . . .
C29 C 0.8268(3) 0.25048(12) 0.2652(2) 0.0428(8) Uani 1 1 d . . . . .
H29 H 0.839003 0.248346 0.211040 0.051 Uiso 1 1 calc R . . . .
C30 C 0.7179(3) 0.24601(11) 0.2719(2) 0.0396(7) Uani 1 1 d . . . . .
C31 C 0.7762(3) 0.26053(15) 0.5111(2) 0.0531(9) Uani 1 1 d . . . . .
H31A H 0.777982 0.303714 0.527757 0.080 Uiso 1 1 calc GR . . . .
H31B H 0.836714 0.238290 0.551194 0.080 Uiso 1 1 calc GR . . . .
H31C H 0.703875 0.242571 0.510945 0.080 Uiso 1 1 calc GR . . . .
C32 C 1.0347(3) 0.26519(14) 0.3278(3) 0.0562(10) Uani 1 1 d . . . . .
H32A H 1.064991 0.305028 0.350706 0.084 Uiso 1 1 calc GR . . . .
H32B H 1.032736 0.262861 0.268175 0.084 Uiso 1 1 calc GR . . . .
H32C H 1.082557 0.232384 0.359080 0.084 Uiso 1 1 calc GR . . . .
C33 C 0.6206(3) 0.24021(15) 0.1929(2) 0.0526(9) Uani 1 1 d . . . . .
H33A H 0.585079 0.200014 0.192111 0.079 Uiso 1 1 calc GR . . . .
H33B H 0.648135 0.244332 0.143141 0.079 Uiso 1 1 calc GR . . . .
H33C H 0.565605 0.272525 0.192334 0.079 Uiso 1 1 calc GR . . . .
C34 C 0.2768(2) 0.39392(10) 0.34683(17) 0.0295(6) Uani 1 1 d . . . . .
C35 C 0.2389(2) 0.40762(11) 0.41725(17) 0.0318(6) Uani 1 1 d . . . . .
C36 C 0.1317(2) 0.43252(11) 0.40399(18) 0.0337(6) Uani 1 1 d . . . . .
H36 H 0.105703 0.442015 0.451350 0.040 Uiso 1 1 calc R . . . .
C37 C 0.0619(2) 0.44384(11) 0.32329(18) 0.0331(6) Uani 1 1 d . . . . .
C38 C 0.1014(2) 0.42918(11) 0.25528(18) 0.0331(6) Uani 1 1 d . . . . .
H38 H 0.054111 0.436208 0.200013 0.040 Uiso 1 1 calc R . . . .
C39 C 0.2080(2) 0.40449(11) 0.26445(17) 0.0307(6) Uani 1 1 d . . . . .
C40 C 0.3114(2) 0.39724(12) 0.50643(18) 0.0352(7) Uani 1 1 d . . . . .
H40 H 0.381067 0.375868 0.502867 0.042 Uiso 1 1 calc R . . . .
C41 C 0.3465(3) 0.45883(13) 0.5507(2) 0.0496(8) Uani 1 1 d . . . . .
H41A H 0.384967 0.483473 0.517721 0.074 Uiso 1 1 calc GR . . . .
H41B H 0.397245 0.451592 0.607047 0.074 Uiso 1 1 calc GR . . . .
H41C H 0.279877 0.480794 0.555571 0.074 Uiso 1 1 calc GR . . . .
C42 C 0.2553(3) 0.35661(13) 0.55778(19) 0.0422(7) Uani 1 1 d . . . . .
H42A H 0.187597 0.376911 0.563756 0.063 Uiso 1 1 calc GR . . . .
H42B H 0.307255 0.349532 0.613708 0.063 Uiso 1 1 calc GR . . . .
H42C H 0.234927 0.317279 0.528893 0.063 Uiso 1 1 calc GR . . . .
C43 C -0.0535(2) 0.47208(13) 0.3101(2) 0.0388(7) Uani 1 1 d . . . . .
H43 H -0.087338 0.477625 0.248116 0.047 Uiso 1 1 calc R . . . .
C44 C -0.0463(3) 0.53540(13) 0.3515(2) 0.0506(9) Uani 1 1 d . . . . .
H44A H -0.016101 0.531162 0.412740 0.076 Uiso 1 1 calc GR . . . .
H44B H -0.121348 0.553614 0.338311 0.076 Uiso 1 1 calc GR . . . .
H44C H 0.003001 0.561911 0.329975 0.076 Uiso 1 1 calc GR . . . .
C45 C -0.1309(3) 0.42999(15) 0.3421(2) 0.0544(9) Uani 1 1 d . . . . .
H45A H -0.138409 0.390662 0.312414 0.082 Uiso 1 1 calc GR . . . .
H45B H -0.204788 0.449173 0.331784 0.082 Uiso 1 1 calc GR . . . .
H45C H -0.099026 0.423132 0.402755 0.082 Uiso 1 1 calc GR . . . .
C46 C 0.2481(2) 0.39169(12) 0.18747(18) 0.0354(7) Uani 1 1 d . . . . .
H46 H 0.305537 0.358366 0.202726 0.042 Uiso 1 1 calc R . . . .
C47 C 0.1553(3) 0.36994(15) 0.1106(2) 0.0502(8) Uani 1 1 d . . . . .
H47A H 0.117552 0.334245 0.126105 0.075 Uiso 1 1 calc GR . . . .
H47B H 0.188200 0.358622 0.065292 0.075 Uiso 1 1 calc GR . . . .
H47C H 0.100877 0.403035 0.091171 0.075 Uiso 1 1 calc GR . . . .
C48 C 0.3055(3) 0.44849(13) 0.1641(2) 0.0489(8) Uani 1 1 d . . . . .
H48A H 0.251021 0.481948 0.148307 0.073 Uiso 1 1 calc GR . . . .
H48B H 0.334914 0.438780 0.116425 0.073 Uiso 1 1 calc GR . . . .
H48C H 0.367292 0.461050 0.212491 0.073 Uiso 1 1 calc GR . . . .
B1 B 0.3396(3) 0.25519(13) 0.3546(2) 0.0353(8) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
F1 B1 1.382(4) . ?
F2 B1 1.388(4) . ?
N1 C1 1.358(3) . ?
N1 C4 1.388(3) . ?
N1 B1 1.559(4) . ?
N2 C6 1.391(3) . ?
N2 C9 1.349(3) . ?
N2 B1 1.553(4) . ?
C1 C2 1.412(4) . ?
C1 C10 1.485(4) . ?
C2 C3 1.381(4) . ?
C3 C4 1.412(3) . ?
C4 C5 1.404(3) . ?
C5 C6 1.399(3) . ?
C5 C25 1.488(4) . ?
C6 C7 1.417(3) . ?
C7 C8 1.380(4) . ?
C8 C9 1.416(4) . ?
C9 C34 1.488(4) . ?
C10 C11 1.402(4) . ?
C10 C15 1.417(4) . ?
C11 C12 1.399(4) . ?
C11 C16 1.522(4) . ?
C12 C13 1.389(4) . ?
C13 C14 1.390(4) . ?
C13 C19 1.520(4) . ?
C14 C15 1.397(4) . ?
C15 C22 1.517(4) . ?
C16 C17 1.524(4) . ?
C16 C18 1.538(4) . ?
C19 C20 1.515(5) . ?
C19 C21 1.530(5) . ?
C22 C23 1.540(4) . ?
C22 C24 1.529(4) . ?
C25 C26 1.410(4) . ?
C25 C30 1.405(4) . ?
C26 C27 1.397(4) . ?
C26 C31 1.496(5) . ?
C27 C28 1.384(5) . ?
C28 C29 1.395(5) . ?
C28 C32 1.497(4) . ?
C29 C30 1.394(4) . ?
C30 C33 1.516(5) . ?
C34 C35 1.406(4) . ?
C34 C39 1.409(4) . ?
C35 C36 1.398(4) . ?
C35 C40 1.513(4) . ?
C36 C37 1.394(4) . ?
C37 C38 1.385(4) . ?
C37 C43 1.520(4) . ?
C38 C39 1.398(4) . ?
C39 C46 1.518(4) . ?
C40 C41 1.534(4) . ?
C40 C42 1.525(4) . ?
C43 C44 1.533(4) . ?
C43 C45 1.528(4) . ?
C46 C47 1.532(4) . ?
C46 C48 1.532(4) . ?

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
C1 N1 C4 108.5(2) . . ?
C1 N1 B1 126.7(2) . . ?
C4 N1 B1 124.7(2) . . ?
C6 N2 B1 124.4(2) . . ?
C9 N2 C6 108.3(2) . . ?
C9 N2 B1 127.4(2) . . ?
N1 C1 C2 108.5(2) . . ?
N1 C1 C10 122.5(2) . . ?
C2 C1 C10 129.0(2) . . ?
C3 C2 C1 107.8(2) . . ?
C2 C3 C4 107.1(2) . . ?
N1 C4 C3 108.1(2) . . ?
N1 C4 C5 121.5(2) . . ?
C5 C4 C3 130.4(3) . . ?
C4 C5 C25 121.7(2) . . ?
C6 C5 C4 119.8(3) . . ?
C6 C5 C25 118.4(2) . . ?
N2 C6 C5 122.0(2) . . ?
N2 C6 C7 108.3(2) . . ?
C5 C6 C7 129.6(3) . . ?
C8 C7 C6 106.7(2) . . ?
C7 C8 C9 107.8(2) . . ?
N2 C9 C8 109.0(2) . . ?
N2 C9 C34 123.7(2) . . ?
C8 C9 C34 127.2(2) . . ?
C11 C10 C1 119.3(3) . . ?
C11 C10 C15 120.6(2) . . ?
C15 C10 C1 120.1(2) . . ?
C10 C11 C16 121.6(3) . . ?
C12 C11 C10 119.0(3) . . ?
C12 C11 C16 119.3(3) . . ?
C13 C12 C11 121.9(3) . . ?
C12 C13 C14 117.8(3) . . ?
C12 C13 C19 122.5(3) . . ?
C14 C13 C19 119.7(3) . . ?
C13 C14 C15 123.2(3) . . ?
C10 C15 C22 121.9(2) . . ?
C14 C15 C10 117.5(3) . . ?
C14 C15 C22 120.6(3) . . ?
C11 C16 C17 113.3(2) . . ?
C11 C16 C18 109.3(2) . . ?
C17 C16 C18 110.9(3) . . ?
C13 C19 C21 110.0(3) . . ?
C20 C19 C13 114.9(3) . . ?
C20 C19 C21 110.4(3) . . ?
C15 C22 C23 112.9(2) . . ?
C15 C22 C24 110.7(2) . . ?
C24 C22 C23 110.3(3) . . ?
C26 C25 C5 121.0(3) . . ?
C30 C25 C5 118.4(3) . . ?
C30 C25 C26 120.4(3) . . ?
C25 C26 C31 122.2(3) . . ?
C27 C26 C25 118.1(3) . . ?
C27 C26 C31 119.7(3) . . ?
C28 C27 C26 122.6(3) . . ?
C27 C28 C29 118.2(3) . . ?
C27 C28 C32 120.6(3) . . ?
C29 C28 C32 121.2(3) . . ?
C30 C29 C28 121.6(3) . . ?
C25 C30 C33 121.2(3) . . ?
C29 C30 C25 119.1(3) . . ?
C29 C30 C33 119.7(3) . . ?
C35 C34 C9 120.3(2) . . ?
C35 C34 C39 120.8(2) . . ?
C39 C34 C9 118.8(2) . . ?
C34 C35 C40 121.9(2) . . ?
C36 C35 C34 118.7(3) . . ?
C36 C35 C40 119.4(2) . . ?
C37 C36 C35 121.9(3) . . ?
C36 C37 C43 121.2(2) . . ?
C38 C37 C36 117.9(3) . . ?
C38 C37 C43 120.9(3) . . ?
C37 C38 C39 122.9(3) . . ?
C34 C39 C46 121.8(2) . . ?
C38 C39 C34 117.9(2) . . ?
C38 C39 C46 120.3(2) . . ?
C35 C40 C41 110.2(2) . . ?
C35 C40 C42 112.9(2) . . ?
C42 C40 C41 110.9(2) . . ?
C37 C43 C44 111.5(2) . . ?
C37 C43 C45 111.6(2) . . ?
C45 C43 C44 110.5(3) . . ?
C39 C46 C47 113.8(2) . . ?
C39 C46 C48 110.4(2) . . ?
C47 C46 C48 109.7(3) . . ?
F1 B1 F2 111.4(3) . . ?
F1 B1 N1 109.8(2) . . ?
F1 B1 N2 109.7(2) . . ?
F2 B1 N1 109.3(2) . . ?
F2 B1 N2 109.1(2) . . ?
N2 B1 N1 107.4(2) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_DPMAlI2
_database_code_depnum_ccdc_archive 'CCDC 2241368'
loop_
_audit_author_name
_audit_author_address
'Su Yuanting'
;SooChow University
China
;
_audit_update_record             
;
2023-02-12 deposited with the CCDC.	2023-05-10 downloaded from the CCDC.
;
_audit_creation_date             2022-06-27
_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         'C48 H61 Al I2 N2, C3 H7'
_chemical_formula_sum            'C51 H68 Al I2 N2'
_chemical_formula_weight         989.85
_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 0.0148 0.0070 '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'
Al Al 0.1764 0.1845 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I 0.0969 5.4976 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0253 0.0136 '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                   11.2036(7)
_cell_length_b                   13.6054(9)
_cell_length_c                   18.1906(12)
_cell_angle_alpha                83.321(2)
_cell_angle_beta                 72.994(2)
_cell_angle_gamma                70.360(2)
_cell_volume                     2496.8(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9719
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      53.845
_cell_measurement_theta_min      2.210
_shelx_estimated_absorpt_T_max   0.608
_shelx_estimated_absorpt_T_min   0.405
_exptl_absorpt_coefficient_mu    6.896
_exptl_absorpt_correction_T_max  0.7506
_exptl_absorpt_correction_T_min  0.4206
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1239 before and 0.0763 after correction.
The Ratio of minimum to maximum transmission is 0.5604.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.317
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1014
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0539
_diffrn_reflns_av_unetI/netI     0.0413
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            43502
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         53.950
_diffrn_reflns_theta_min         2.210
_diffrn_ambient_temperature      120.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8555
_reflns_number_total             9066
_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 V8.40A (?, 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    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.675
_refine_diff_density_min         -0.688
_refine_diff_density_rms         0.096
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     521
_refine_ls_number_reflns         9066
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0340
_refine_ls_R_factor_gt           0.0322
_refine_ls_restrained_S_all      1.070
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0313P)²+4.2919P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0838
_refine_ls_wR_factor_ref         0.0848
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C16(H16), C19(H19), C22(H22), C40(H40), C43(H43), C46(H46)
2.b Secondary CH2 refined with riding coordinates:
 C50(H50A,H50B), C51(H51A,H51B)
2.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C7(H7), C8(H8), C12(H12), C14(H14), C27(H27), C29(H29),
 C36(H36), C38(H38)
2.d Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C20(H20A,H20B,H20C), C21(H21A,H21B,
 H21C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C31(H31A,H31B,H31C), C32(H32A,
 H32B,H32C), C33(H33A,H33B,H33C), C41(H41A,H41B,H41C), C42(H42A,H42B,H42C),
 C44(H44A,H44B,H44C), C45(H45A,H45B,H45C), C47(H47A,H47B,H47C), C48(H48A,H48B,
 H48C), C49(H49A,H49B,H49C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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
I1 I 0.91946(2) 0.39297(2) 0.73433(2) 0.02694(7) Uani 1 1 d . . . . .
I2 I 0.62080(2) 0.27485(2) 0.86431(2) 0.02659(7) Uani 1 1 d . . . . .
Al1 Al 0.74923(8) 0.30970(6) 0.73317(4) 0.01692(17) Uani 1 1 d . . . . .
N1 N 0.8415(2) 0.19287(18) 0.66993(13) 0.0175(5) Uani 1 1 d . . . . .
N2 N 0.6580(2) 0.39239(17) 0.66373(13) 0.0177(5) Uani 1 1 d . . . . .
C1 C 0.9090(3) 0.0928(2) 0.68571(16) 0.0183(5) Uani 1 1 d . . . . .
C2 C 0.9985(3) 0.0439(2) 0.61781(17) 0.0216(6) Uani 1 1 d . . . . .
H2 H 1.058840 -0.024999 0.613923 0.026 Uiso 1 1 calc R . . . .
C3 C 0.9819(3) 0.1156(2) 0.55777(17) 0.0220(6) Uani 1 1 d . . . . .
H3 H 1.028311 0.104524 0.505036 0.026 Uiso 1 1 calc R . . . .
C4 C 0.8834(3) 0.2078(2) 0.58948(16) 0.0192(6) Uani 1 1 d . . . . .
C5 C 0.8222(3) 0.2957(2) 0.54999(16) 0.0192(6) Uani 1 1 d . . . . .
C6 C 0.7164(3) 0.3812(2) 0.58405(16) 0.0195(6) Uani 1 1 d . . . . .
C7 C 0.6437(3) 0.4670(2) 0.54614(17) 0.0239(6) Uani 1 1 d . . . . .
H7 H 0.661504 0.479866 0.492191 0.029 Uiso 1 1 calc R . . . .
C8 C 0.5423(3) 0.5282(2) 0.60177(17) 0.0238(6) Uani 1 1 d . . . . .
H8 H 0.477195 0.590972 0.593196 0.029 Uiso 1 1 calc R . . . .
C9 C 0.5528(3) 0.4807(2) 0.67397(16) 0.0188(6) Uani 1 1 d . . . . .
C10 C 0.8733(3) 0.0412(2) 0.76165(16) 0.0188(6) Uani 1 1 d . . . . .
C11 C 0.9431(3) 0.0297(2) 0.81606(16) 0.0200(6) Uani 1 1 d . . . . .
C12 C 0.9058(3) -0.0231(2) 0.88551(17) 0.0227(6) Uani 1 1 d . . . . .
H12 H 0.953484 -0.032198 0.922599 0.027 Uiso 1 1 calc R . . . .
C13 C 0.8017(3) -0.0625(2) 0.90157(16) 0.0218(6) Uani 1 1 d . . . . .
C14 C 0.7328(3) -0.0492(2) 0.84636(16) 0.0209(6) Uani 1 1 d . . . . .
H14 H 0.660946 -0.075652 0.856882 0.025 Uiso 1 1 calc R . . . .
C15 C 0.7667(3) 0.0018(2) 0.77646(16) 0.0182(6) Uani 1 1 d . . . . .
C16 C 1.0566(3) 0.0728(3) 0.80165(18) 0.0278(7) Uani 1 1 d . . . . .
H16 H 1.054999 0.120266 0.755416 0.033 Uiso 1 1 calc R . . . .
C17 C 1.0433(4) 0.1370(3) 0.8690(2) 0.0375(8) Uani 1 1 d . . . . .
H17A H 0.958035 0.192414 0.879858 0.056 Uiso 1 1 calc GR . . . .
H17B H 1.114243 0.168252 0.855744 0.056 Uiso 1 1 calc GR . . . .
H17C H 1.049250 0.091559 0.914637 0.056 Uiso 1 1 calc GR . . . .
C18 C 1.1880(3) -0.0159(3) 0.7832(2) 0.0430(9) Uani 1 1 d . . . . .
H18A H 1.190206 -0.066080 0.826399 0.064 Uiso 1 1 calc GR . . . .
H18B H 1.260481 0.012777 0.774435 0.064 Uiso 1 1 calc GR . . . .
H18C H 1.197318 -0.051153 0.736816 0.064 Uiso 1 1 calc GR . . . .
C19 C 0.7637(3) -0.1160(3) 0.97907(17) 0.0281(7) Uani 1 1 d . . . . .
H19 H 0.846082 -0.149892 0.995622 0.034 Uiso 1 1 calc R . . . .
C20 C 0.6711(4) -0.0343(3) 1.03913(19) 0.0416(9) Uani 1 1 d . . . . .
H20A H 0.712465 0.018244 1.040568 0.062 Uiso 1 1 calc GR . . . .
H20B H 0.653440 -0.068390 1.089821 0.062 Uiso 1 1 calc GR . . . .
H20C H 0.588077 -0.000361 1.025382 0.062 Uiso 1 1 calc GR . . . .
C21 C 0.7054(4) -0.2008(3) 0.9771(2) 0.0421(9) Uani 1 1 d . . . . .
H21A H 0.620198 -0.169535 0.965545 0.063 Uiso 1 1 calc GR . . . .
H21B H 0.693078 -0.236944 1.027252 0.063 Uiso 1 1 calc GR . . . .
H21C H 0.765179 -0.250776 0.937311 0.063 Uiso 1 1 calc GR . . . .
C22 C 0.6931(3) 0.0116(2) 0.71599(16) 0.0211(6) Uani 1 1 d . . . . .
H22 H 0.703168 0.073447 0.682309 0.025 Uiso 1 1 calc R . . . .
C23 C 0.5459(3) 0.0297(3) 0.75027(19) 0.0301(7) Uani 1 1 d . . . . .
H23A H 0.532459 -0.032908 0.779136 0.045 Uiso 1 1 calc GR . . . .
H23B H 0.502436 0.044596 0.708811 0.045 Uiso 1 1 calc GR . . . .
H23C H 0.508432 0.089072 0.784864 0.045 Uiso 1 1 calc GR . . . .
C24 C 0.7561(3) -0.0846(3) 0.66519(18) 0.0305(7) Uani 1 1 d . . . . .
H24A H 0.849860 -0.093773 0.642556 0.046 Uiso 1 1 calc GR . . . .
H24B H 0.712629 -0.075090 0.624081 0.046 Uiso 1 1 calc GR . . . .
H24C H 0.745967 -0.146547 0.696399 0.046 Uiso 1 1 calc GR . . . .
C25 C 0.8635(3) 0.2927(2) 0.46371(16) 0.0217(6) Uani 1 1 d . . . . .
C26 C 0.9651(3) 0.3298(2) 0.42137(17) 0.0267(7) Uani 1 1 d . . . . .
C27 C 0.9973(3) 0.3284(2) 0.34090(18) 0.0319(8) Uani 1 1 d . . . . .
H27 H 1.065673 0.354721 0.311392 0.038 Uiso 1 1 calc R . . . .
C28 C 0.9318(4) 0.2896(2) 0.30328(18) 0.0345(8) Uani 1 1 d . . . . .
C29 C 0.8328(3) 0.2513(2) 0.34683(18) 0.0323(7) Uani 1 1 d . . . . .
H29 H 0.788034 0.223958 0.321498 0.039 Uiso 1 1 calc R . . . .
C30 C 0.7966(3) 0.2518(2) 0.42719(18) 0.0268(7) Uani 1 1 d . . . . .
C31 C 1.0440(4) 0.3680(3) 0.4596(2) 0.0424(9) Uani 1 1 d . . . . .
H31A H 0.986739 0.401526 0.507986 0.064 Uiso 1 1 calc GR . . . .
H31B H 1.079937 0.418431 0.425458 0.064 Uiso 1 1 calc GR . . . .
H31C H 1.116282 0.308659 0.470201 0.064 Uiso 1 1 calc GR . . . .
C32 C 0.9676(4) 0.2893(3) 0.21642(19) 0.0522(12) Uani 1 1 d . . . . .
H32A H 1.023396 0.333540 0.195187 0.078 Uiso 1 1 calc GR . . . .
H32B H 0.887167 0.316282 0.199240 0.078 Uiso 1 1 calc GR . . . .
H32C H 1.015474 0.217769 0.198536 0.078 Uiso 1 1 calc GR . . . .
C33 C 0.6898(4) 0.2072(3) 0.4725(2) 0.0359(8) Uani 1 1 d . . . . .
H33A H 0.725443 0.150125 0.506131 0.054 Uiso 1 1 calc GR . . . .
H33B H 0.657151 0.180643 0.437114 0.054 Uiso 1 1 calc GR . . . .
H33C H 0.617257 0.261967 0.503866 0.054 Uiso 1 1 calc GR . . . .
C34 C 0.4634(3) 0.5148(2) 0.75134(16) 0.0196(6) Uani 1 1 d . . . . .
C35 C 0.4763(3) 0.5933(2) 0.78890(17) 0.0215(6) Uani 1 1 d . . . . .
C36 C 0.3930(3) 0.6209(2) 0.86260(17) 0.0252(6) Uani 1 1 d . . . . .
H36 H 0.401410 0.673753 0.888715 0.030 Uiso 1 1 calc R . . . .
C37 C 0.2989(3) 0.5734(2) 0.89852(17) 0.0251(6) Uani 1 1 d . . . . .
C38 C 0.2851(3) 0.4979(2) 0.85896(17) 0.0221(6) Uani 1 1 d . . . . .
H38 H 0.219032 0.466363 0.882728 0.027 Uiso 1 1 calc R . . . .
C39 C 0.3655(3) 0.4672(2) 0.78546(16) 0.0202(6) Uani 1 1 d . . . . .
C40 C 0.5750(3) 0.6503(2) 0.75025(18) 0.0252(6) Uani 1 1 d . . . . .
H40 H 0.647291 0.602960 0.710931 0.030 Uiso 1 1 calc R . . . .
C41 C 0.5098(4) 0.7482(3) 0.7081(2) 0.0350(8) Uani 1 1 d . . . . .
H41A H 0.472064 0.729002 0.671789 0.052 Uiso 1 1 calc GR . . . .
H41B H 0.575609 0.781489 0.680000 0.052 Uiso 1 1 calc GR . . . .
H41C H 0.439749 0.796991 0.745439 0.052 Uiso 1 1 calc GR . . . .
C42 C 0.6376(3) 0.6781(3) 0.80614(19) 0.0309(7) Uani 1 1 d . . . . .
H42A H 0.570823 0.731292 0.841488 0.046 Uiso 1 1 calc GR . . . .
H42B H 0.708984 0.705196 0.777087 0.046 Uiso 1 1 calc GR . . . .
H42C H 0.673080 0.615467 0.835551 0.046 Uiso 1 1 calc GR . . . .
C43 C 0.2147(3) 0.6009(3) 0.98032(18) 0.0308(7) Uani 1 1 d . . . . .
H43 H 0.236039 0.659794 0.995911 0.037 Uiso 1 1 calc R . . . .
C44 C 0.0686(4) 0.6387(4) 0.9864(2) 0.0555(11) Uani 1 1 d . . . . .
H44A H 0.047837 0.701522 0.954024 0.083 Uiso 1 1 calc GR . . . .
H44B H 0.018647 0.654946 1.039942 0.083 Uiso 1 1 calc GR . . . .
H44C H 0.044947 0.583978 0.968990 0.083 Uiso 1 1 calc GR . . . .
C45 C 0.2510(6) 0.5102(4) 1.0347(2) 0.0725(17) Uani 1 1 d . . . . .
H45A H 0.229699 0.451254 1.021785 0.109 Uiso 1 1 calc GR . . . .
H45B H 0.201328 0.531011 1.087632 0.109 Uiso 1 1 calc GR . . . .
H45C H 0.345541 0.489374 1.030064 0.109 Uiso 1 1 calc GR . . . .
C46 C 0.3456(3) 0.3875(2) 0.74214(17) 0.0225(6) Uani 1 1 d . . . . .
H46 H 0.433668 0.347054 0.709327 0.027 Uiso 1 1 calc R . . . .
C47 C 0.2854(3) 0.3096(2) 0.79392(19) 0.0291(7) Uani 1 1 d . . . . .
H47A H 0.336936 0.277033 0.830626 0.044 Uiso 1 1 calc GR . . . .
H47B H 0.286213 0.255612 0.762307 0.044 Uiso 1 1 calc GR . . . .
H47C H 0.194452 0.346199 0.821986 0.044 Uiso 1 1 calc GR . . . .
C48 C 0.2590(4) 0.4446(3) 0.6886(2) 0.0325(7) Uani 1 1 d . . . . .
H48A H 0.170049 0.481129 0.719550 0.049 Uiso 1 1 calc GR . . . .
H48B H 0.254828 0.393837 0.656182 0.049 Uiso 1 1 calc GR . . . .
H48C H 0.296870 0.495244 0.656076 0.049 Uiso 1 1 calc GR . . . .
C49 C 0.2753(5) 0.1832(4) 0.6021(3) 0.0683(14) Uani 1 1 d . . . . .
H49A H 0.199358 0.240190 0.593214 0.102 Uiso 1 1 calc GR . . . .
H49B H 0.335994 0.212177 0.614579 0.102 Uiso 1 1 calc GR . . . .
H49C H 0.245262 0.138802 0.645062 0.102 Uiso 1 1 calc GR . . . .
C50 C 0.3438(5) 0.1202(4) 0.5320(3) 0.0697(14) Uani 1 1 d . . . . .
H50A H 0.280958 0.091483 0.520613 0.084 Uiso 1 1 calc R . . . .
H50B H 0.367199 0.167463 0.488611 0.084 Uiso 1 1 calc R . . . .
C51 C 0.4640(4) 0.0330(3) 0.5344(2) 0.0475(9) Uani 1 1 d . . . . .
H51A H 0.439976 -0.013439 0.578339 0.057 Uiso 1 1 calc R . . . .
H51B H 0.526156 0.062273 0.545966 0.057 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
I1 Al1 2.5304(8) . ?
I2 Al1 2.4847(8) . ?
Al1 N1 1.882(2) . ?
Al1 N2 1.886(2) . ?
N1 C1 1.361(3) . ?
N1 C4 1.413(3) . ?
N2 C6 1.408(3) . ?
N2 C9 1.356(4) . ?
C1 C2 1.411(4) . ?
C1 C10 1.483(4) . ?
C2 C3 1.388(4) . ?
C3 C4 1.411(4) . ?
C4 C5 1.397(4) . ?
C5 C6 1.398(4) . ?
C5 C25 1.502(4) . ?
C6 C7 1.415(4) . ?
C7 C8 1.377(4) . ?
C8 C9 1.414(4) . ?
C9 C34 1.488(4) . ?
C10 C11 1.396(4) . ?
C10 C15 1.412(4) . ?
C11 C12 1.403(4) . ?
C11 C16 1.516(4) . ?
C12 C13 1.384(4) . ?
C13 C14 1.399(4) . ?
C13 C19 1.523(4) . ?
C14 C15 1.390(4) . ?
C15 C22 1.527(4) . ?
C16 C17 1.531(5) . ?
C16 C18 1.531(5) . ?
C19 C20 1.534(5) . ?
C19 C21 1.511(5) . ?
C22 C23 1.526(4) . ?
C22 C24 1.531(4) . ?
C25 C26 1.388(4) . ?
C25 C30 1.404(4) . ?
C26 C27 1.402(4) . ?
C26 C31 1.511(5) . ?
C27 C28 1.387(5) . ?
C28 C29 1.381(5) . ?
C28 C32 1.512(4) . ?
C29 C30 1.398(4) . ?
C30 C33 1.508(5) . ?
C34 C35 1.400(4) . ?
C34 C39 1.411(4) . ?
C35 C36 1.399(4) . ?
C35 C40 1.521(4) . ?
C36 C37 1.383(4) . ?
C37 C38 1.393(4) . ?
C37 C43 1.522(4) . ?
C38 C39 1.395(4) . ?
C39 C46 1.521(4) . ?
C40 C41 1.527(4) . ?
C40 C42 1.534(4) . ?
C43 C44 1.516(5) . ?
C43 C45 1.511(5) . ?
C46 C47 1.531(4) . ?
C46 C48 1.537(4) . ?
C49 C50 1.480(6) . ?
C50 C51 1.473(6) . ?
C51 C51 1.486(8) 2_656 ?

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
I2 Al1 I1 112.91(3) . . ?
N1 Al1 I1 105.45(8) . . ?
N1 Al1 I2 115.95(8) . . ?
N1 Al1 N2 96.63(10) . . ?
N2 Al1 I1 105.10(8) . . ?
N2 Al1 I2 118.80(8) . . ?
C1 N1 Al1 131.58(19) . . ?
C1 N1 C4 106.7(2) . . ?
C4 N1 Al1 119.47(18) . . ?
C6 N2 Al1 119.70(18) . . ?
C9 N2 Al1 131.36(19) . . ?
C9 N2 C6 107.4(2) . . ?
N1 C1 C2 110.3(2) . . ?
N1 C1 C10 122.5(2) . . ?
C2 C1 C10 126.5(2) . . ?
C3 C2 C1 107.1(2) . . ?
C2 C3 C4 107.4(2) . . ?
C3 C4 N1 108.5(2) . . ?
C5 C4 N1 123.5(3) . . ?
C5 C4 C3 127.6(3) . . ?
C4 C5 C6 125.3(3) . . ?
C4 C5 C25 117.2(2) . . ?
C6 C5 C25 117.2(2) . . ?
N2 C6 C7 108.0(2) . . ?
C5 C6 N2 124.7(2) . . ?
C5 C6 C7 127.1(3) . . ?
C8 C7 C6 107.5(2) . . ?
C7 C8 C9 107.5(2) . . ?
N2 C9 C8 109.6(2) . . ?
N2 C9 C34 122.3(2) . . ?
C8 C9 C34 128.0(2) . . ?
C11 C10 C1 121.9(3) . . ?
C11 C10 C15 120.9(3) . . ?
C15 C10 C1 117.2(2) . . ?
C10 C11 C12 118.4(3) . . ?
C10 C11 C16 121.7(3) . . ?
C12 C11 C16 120.0(3) . . ?
C13 C12 C11 122.0(3) . . ?
C12 C13 C14 118.5(3) . . ?
C12 C13 C19 119.3(3) . . ?
C14 C13 C19 122.2(3) . . ?
C15 C14 C13 121.6(3) . . ?
C10 C15 C22 120.8(2) . . ?
C14 C15 C10 118.6(3) . . ?
C14 C15 C22 120.5(3) . . ?
C11 C16 C17 112.0(3) . . ?
C11 C16 C18 110.2(3) . . ?
C17 C16 C18 111.4(3) . . ?
C13 C19 C20 109.8(3) . . ?
C21 C19 C13 114.2(3) . . ?
C21 C19 C20 111.1(3) . . ?
C15 C22 C24 110.1(2) . . ?
C23 C22 C15 113.3(2) . . ?
C23 C22 C24 110.7(3) . . ?
C26 C25 C5 120.6(3) . . ?
C26 C25 C30 121.0(3) . . ?
C30 C25 C5 118.3(3) . . ?
C25 C26 C27 118.5(3) . . ?
C25 C26 C31 121.8(3) . . ?
C27 C26 C31 119.6(3) . . ?
C28 C27 C26 121.7(3) . . ?
C27 C28 C32 120.8(4) . . ?
C29 C28 C27 118.6(3) . . ?
C29 C28 C32 120.6(4) . . ?
C28 C29 C30 121.8(3) . . ?
C25 C30 C33 121.6(3) . . ?
C29 C30 C25 118.4(3) . . ?
C29 C30 C33 120.1(3) . . ?
C35 C34 C9 120.1(3) . . ?
C35 C34 C39 121.0(3) . . ?
C39 C34 C9 118.9(3) . . ?
C34 C35 C40 121.4(3) . . ?
C36 C35 C34 118.4(3) . . ?
C36 C35 C40 120.2(3) . . ?
C37 C36 C35 121.9(3) . . ?
C36 C37 C38 118.6(3) . . ?
C36 C37 C43 120.7(3) . . ?
C38 C37 C43 120.7(3) . . ?
C37 C38 C39 121.9(3) . . ?
C34 C39 C46 120.8(3) . . ?
C38 C39 C34 118.1(3) . . ?
C38 C39 C46 121.0(3) . . ?
C35 C40 C41 109.9(3) . . ?
C35 C40 C42 113.3(3) . . ?
C41 C40 C42 110.5(3) . . ?
C44 C43 C37 112.5(3) . . ?
C45 C43 C37 110.4(3) . . ?
C45 C43 C44 112.0(4) . . ?
C39 C46 C47 114.3(2) . . ?
C39 C46 C48 109.4(2) . . ?
C47 C46 C48 109.5(3) . . ?
C51 C50 C49 116.7(4) . . ?
C50 C51 C51 118.8(5) . 2_656 ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_DPMGaI2
_database_code_depnum_ccdc_archive 'CCDC 2241369'
loop_
_audit_author_name
_audit_author_address
'Su Yuanting'
;SooChow University
China
;
_audit_update_record             
;
2023-02-12 deposited with the CCDC.	2023-05-10 downloaded from the CCDC.
;
_audit_creation_date             2022-06-27
_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         'C48 H61 Ga I2 N2, C3 H7'
_chemical_formula_sum            'C51 H68 Ga I2 N2'
_chemical_formula_weight         1032.59
_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 0.0148 0.0070 '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'
Ga Ga -1.9235 0.6221 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I 0.0969 5.4976 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0253 0.0136 '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                   11.1953(5)
_cell_length_b                   13.6094(5)
_cell_length_c                   18.1740(10)
_cell_angle_alpha                83.435(2)
_cell_angle_beta                 73.037(2)
_cell_angle_gamma                70.3760(10)
_cell_volume                     2494.3(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9868
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      53.947
_cell_measurement_theta_min      3.760
_shelx_estimated_absorpt_T_max   0.479
_shelx_estimated_absorpt_T_min   0.393
_exptl_absorpt_coefficient_mu    7.188
_exptl_absorpt_correction_T_max  0.7506
_exptl_absorpt_correction_T_min  0.2992
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1575 before and 0.1003 after correction.
The Ratio of minimum to maximum transmission is 0.3986.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.375
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1050
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0687
_diffrn_reflns_av_unetI/netI     0.0522
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            47759
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         54.013
_diffrn_reflns_theta_min         2.212
_diffrn_ambient_temperature      120.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       ?
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8177
_reflns_number_total             9102
_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 V8.40A (?, 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    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         1.944
_refine_diff_density_min         -3.358
_refine_diff_density_rms         0.207
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     521
_refine_ls_number_reflns         9102
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0640
_refine_ls_R_factor_gt           0.0583
_refine_ls_restrained_S_all      1.040
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1314P)²+1.3040P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1649
_refine_ls_wR_factor_ref         0.1714
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C16(H16), C19(H19), C22(H22), C40(H40), C43(H43), C46(H46)
2.b Secondary CH2 refined with riding coordinates:
 C01H(H01A,H01B), C01K(H01F,H01G)
2.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C7(H7), C8(H8), C12(H12), C14(H14), C27(H27), C29(H29),
 C36(H36), C38(H38)
2.d Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C20(H20A,H20B,H20C), C21(H21A,H21B,
 H21C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C31(H31A,H31B,H31C), C32(H32A,
 H32B,H32C), C33(H33A,H33B,H33C), C41(H41A,H41B,H41C), C42(H42A,H42B,H42C),
 C44(H44A,H44B,H44C), C45(H45A,H45B,H45C), C47(H47A,H47B,H47C), C48(H48A,H48B,
 H48C), C01J(H01C,H01D,H01E)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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
I1 I 0.57878(3) 0.60697(2) 0.26494(2) 0.02746(13) Uani 1 1 d . . . . .
I2 I 0.88106(3) 0.72546(2) 0.13314(2) 0.02655(13) Uani 1 1 d . . . . .
Ga1 Ga 0.75121(5) 0.68990(4) 0.26392(3) 0.01720(16) Uani 1 1 d . . . . .
N1 N 0.8430(4) 0.6064(3) 0.3364(2) 0.0177(7) Uani 1 1 d . . . . .
N2 N 0.6569(4) 0.8088(3) 0.3306(2) 0.0184(8) Uani 1 1 d . . . . .
C1 C 0.9475(5) 0.5188(3) 0.3260(3) 0.0206(9) Uani 1 1 d . . . . .
C2 C 0.9572(5) 0.4720(4) 0.3986(3) 0.0244(10) Uani 1 1 d . . . . .
H2 H 1.022445 0.409373 0.407297 0.029 Uiso 1 1 calc R . . . .
C3 C 0.8564(5) 0.5325(3) 0.4540(3) 0.0229(10) Uani 1 1 d . . . . .
H3 H 0.838578 0.519499 0.507916 0.028 Uiso 1 1 calc R . . . .
C4 C 0.7831(5) 0.6185(3) 0.4159(3) 0.0209(9) Uani 1 1 d . . . . .
C5 C 0.6780(4) 0.7038(3) 0.4496(2) 0.0193(9) Uani 1 1 d . . . . .
C6 C 0.6156(4) 0.7930(3) 0.4099(2) 0.0192(9) Uani 1 1 d . . . . .
C7 C 0.5184(5) 0.8847(4) 0.4423(3) 0.0227(10) Uani 1 1 d . . . . .
H7 H 0.472910 0.895473 0.495265 0.027 Uiso 1 1 calc R . . . .
C8 C 0.5013(4) 0.9563(3) 0.3831(3) 0.0220(9) Uani 1 1 d . . . . .
H8 H 0.440930 1.025177 0.387607 0.026 Uiso 1 1 calc R . . . .
C9 C 0.5896(4) 0.9084(3) 0.3147(2) 0.0173(9) Uani 1 1 d . . . . .
C10 C 1.0377(4) 0.4847(3) 0.2483(3) 0.0183(9) Uani 1 1 d . . . . .
C11 C 1.0240(5) 0.4065(3) 0.2108(3) 0.0209(9) Uani 1 1 d . . . . .
C12 C 1.1072(5) 0.3791(4) 0.1367(3) 0.0254(10) Uani 1 1 d . . . . .
H12 H 1.098259 0.326975 0.110142 0.031 Uiso 1 1 calc R . . . .
C13 C 1.2020(5) 0.4262(4) 0.1014(3) 0.0242(10) Uani 1 1 d . . . . .
C14 C 1.2148(5) 0.5023(4) 0.1411(3) 0.0229(10) Uani 1 1 d . . . . .
H14 H 1.280449 0.534244 0.117384 0.028 Uiso 1 1 calc R . . . .
C15 C 1.1344(4) 0.5327(3) 0.2143(3) 0.0199(9) Uani 1 1 d . . . . .
C16 C 0.9247(5) 0.3499(4) 0.2501(3) 0.0263(10) Uani 1 1 d . . . . .
H16 H 0.852258 0.397633 0.289161 0.032 Uiso 1 1 calc R . . . .
C17 C 0.8628(5) 0.3211(4) 0.1939(3) 0.0300(11) Uani 1 1 d . . . . .
H17A H 0.826221 0.383505 0.164673 0.045 Uiso 1 1 calc GR . . . .
H17B H 0.792325 0.292972 0.222816 0.045 Uiso 1 1 calc GR . . . .
H17C H 0.930366 0.268447 0.158269 0.045 Uiso 1 1 calc GR . . . .
C18 C 0.9895(6) 0.2517(4) 0.2925(3) 0.0358(12) Uani 1 1 d . . . . .
H18A H 1.058939 0.202443 0.255108 0.054 Uiso 1 1 calc GR . . . .
H18B H 0.923027 0.219093 0.320761 0.054 Uiso 1 1 calc GR . . . .
H18C H 1.027818 0.270603 0.328612 0.054 Uiso 1 1 calc GR . . . .
C19 C 1.2857(5) 0.3984(4) 0.0199(3) 0.0323(12) Uani 1 1 d . . . . .
H19 H 1.263281 0.340459 0.003764 0.039 Uiso 1 1 calc R . . . .
C20 C 1.2506(9) 0.4906(6) -0.0339(4) 0.071(2) Uani 1 1 d . . . . .
H20A H 1.157215 0.509557 -0.031918 0.106 Uiso 1 1 calc GR . . . .
H20B H 1.304518 0.471859 -0.086538 0.106 Uiso 1 1 calc GR . . . .
H20C H 1.267443 0.550022 -0.017979 0.106 Uiso 1 1 calc GR . . . .
C21 C 1.4317(6) 0.3595(6) 0.0141(4) 0.0565(18) Uani 1 1 d . . . . .
H21A H 1.454795 0.411442 0.035493 0.085 Uiso 1 1 calc GR . . . .
H21B H 1.481973 0.348390 -0.039990 0.085 Uiso 1 1 calc GR . . . .
H21C H 1.452876 0.293628 0.043110 0.085 Uiso 1 1 calc GR . . . .
C22 C 1.1551(5) 0.6121(4) 0.2577(3) 0.0229(10) Uani 1 1 d . . . . .
H22 H 1.067077 0.652712 0.290591 0.028 Uiso 1 1 calc R . . . .
C23 C 1.2148(5) 0.6899(4) 0.2056(3) 0.0300(11) Uani 1 1 d . . . . .
H23A H 1.307505 0.654202 0.179957 0.045 Uiso 1 1 calc GR . . . .
H23B H 1.208832 0.746543 0.236663 0.045 Uiso 1 1 calc GR . . . .
H23C H 1.166463 0.718671 0.166844 0.045 Uiso 1 1 calc GR . . . .
C24 C 1.2418(6) 0.5554(4) 0.3113(3) 0.0341(12) Uani 1 1 d . . . . .
H24A H 1.206573 0.502230 0.341968 0.051 Uiso 1 1 calc GR . . . .
H24B H 1.241982 0.605815 0.345627 0.051 Uiso 1 1 calc GR . . . .
H24C H 1.331955 0.521952 0.280450 0.051 Uiso 1 1 calc GR . . . .
C25 C 0.6363(5) 0.7071(3) 0.5362(3) 0.0237(10) Uani 1 1 d . . . . .
C26 C 0.5336(5) 0.6700(4) 0.5785(3) 0.0265(10) Uani 1 1 d . . . . .
C27 C 0.5020(6) 0.6714(4) 0.6588(3) 0.0334(12) Uani 1 1 d . . . . .
H27 H 0.433785 0.644853 0.688247 0.040 Uiso 1 1 calc R . . . .
C28 C 0.5671(5) 0.7104(4) 0.6968(3) 0.0338(12) Uani 1 1 d . . . . .
C29 C 0.6670(5) 0.7480(4) 0.6529(3) 0.0323(12) Uani 1 1 d . . . . .
H29 H 0.712500 0.774615 0.678289 0.039 Uiso 1 1 calc R . . . .
C30 C 0.7029(5) 0.7478(4) 0.5728(3) 0.0271(11) Uani 1 1 d . . . . .
C31 C 0.4554(6) 0.6321(5) 0.5398(3) 0.0426(14) Uani 1 1 d . . . . .
H31A H 0.379830 0.690642 0.532135 0.064 Uiso 1 1 calc GR . . . .
H31B H 0.423923 0.578281 0.572229 0.064 Uiso 1 1 calc GR . . . .
H31C H 0.511479 0.602647 0.489843 0.064 Uiso 1 1 calc GR . . . .
C32 C 0.5312(7) 0.7104(5) 0.7840(3) 0.0505(17) Uani 1 1 d . . . . .
H32A H 0.489737 0.782423 0.801951 0.076 Uiso 1 1 calc GR . . . .
H32B H 0.611023 0.678048 0.801363 0.076 Uiso 1 1 calc GR . . . .
H32C H 0.469566 0.670888 0.805125 0.076 Uiso 1 1 calc GR . . . .
C33 C 0.8101(6) 0.7921(4) 0.5274(3) 0.0359(13) Uani 1 1 d . . . . .
H33A H 0.884299 0.736541 0.497958 0.054 Uiso 1 1 calc GR . . . .
H33B H 0.839928 0.821639 0.562806 0.054 Uiso 1 1 calc GR . . . .
H33C H 0.775645 0.846974 0.492074 0.054 Uiso 1 1 calc GR . . . .
C34 C 0.6266(4) 0.9587(3) 0.2388(2) 0.0180(9) Uani 1 1 d . . . . .
C35 C 0.5559(4) 0.9705(3) 0.1839(3) 0.0201(9) Uani 1 1 d . . . . .
C36 C 0.5940(5) 1.0227(3) 0.1154(3) 0.0225(10) Uani 1 1 d . . . . .
H36 H 0.546483 1.031272 0.078203 0.027 Uiso 1 1 calc R . . . .
C37 C 0.6971(5) 1.0625(3) 0.0985(3) 0.0223(10) Uani 1 1 d . . . . .
C38 C 0.7670(5) 1.0482(3) 0.1539(3) 0.0224(10) Uani 1 1 d . . . . .
H38 H 0.839446 1.073992 0.143035 0.027 Uiso 1 1 calc R . . . .
C39 C 0.7340(4) 0.9980(3) 0.2237(3) 0.0198(9) Uani 1 1 d . . . . .
C40 C 0.4417(5) 0.9279(4) 0.1991(3) 0.0268(11) Uani 1 1 d . . . . .
H40 H 0.443962 0.880168 0.245136 0.032 Uiso 1 1 calc R . . . .
C41 C 0.3105(5) 1.0153(5) 0.2177(4) 0.0438(14) Uani 1 1 d . . . . .
H41A H 0.299459 1.048874 0.265278 0.066 Uiso 1 1 calc GR . . . .
H41B H 0.238650 0.986435 0.224519 0.066 Uiso 1 1 calc GR . . . .
H41C H 0.309004 1.066900 0.175449 0.066 Uiso 1 1 calc GR . . . .
C42 C 0.4544(6) 0.8640(4) 0.1315(3) 0.0384(13) Uani 1 1 d . . . . .
H42A H 0.451737 0.909017 0.085487 0.058 Uiso 1 1 calc GR . . . .
H42B H 0.381398 0.835117 0.143994 0.058 Uiso 1 1 calc GR . . . .
H42C H 0.538210 0.806856 0.121671 0.058 Uiso 1 1 calc GR . . . .
C43 C 0.7359(5) 1.1159(4) 0.0216(3) 0.0285(11) Uani 1 1 d . . . . .
H43 H 0.653618 1.149747 0.004849 0.034 Uiso 1 1 calc R . . . .
C44 C 0.8293(6) 1.0341(5) -0.0391(3) 0.0449(15) Uani 1 1 d . . . . .
H44A H 0.913214 1.001532 -0.026065 0.067 Uiso 1 1 calc GR . . . .
H44B H 0.844987 1.068131 -0.089870 0.067 Uiso 1 1 calc GR . . . .
H44C H 0.789129 0.980500 -0.039851 0.067 Uiso 1 1 calc GR . . . .
C45 C 0.7944(7) 1.2000(5) 0.0227(3) 0.0437(14) Uani 1 1 d . . . . .
H45A H 0.735348 1.250300 0.062560 0.066 Uiso 1 1 calc GR . . . .
H45B H 0.805989 1.235885 -0.027582 0.066 Uiso 1 1 calc GR . . . .
H45C H 0.880121 1.168833 0.033719 0.066 Uiso 1 1 calc GR . . . .
C46 C 0.8063(5) 0.9884(3) 0.2842(3) 0.0221(10) Uani 1 1 d . . . . .
H46 H 0.795555 0.926923 0.318043 0.027 Uiso 1 1 calc R . . . .
C47 C 0.7452(5) 1.0846(4) 0.3346(3) 0.0315(11) Uani 1 1 d . . . . .
H47A H 0.746145 1.147218 0.302161 0.047 Uiso 1 1 calc GR . . . .
H47B H 0.796088 1.078745 0.371487 0.047 Uiso 1 1 calc GR . . . .
H47C H 0.654119 1.089766 0.362499 0.047 Uiso 1 1 calc GR . . . .
C48 C 0.9541(5) 0.9699(4) 0.2503(3) 0.0331(12) Uani 1 1 d . . . . .
H48A H 0.992296 0.909093 0.217005 0.050 Uiso 1 1 calc GR . . . .
H48B H 0.996665 0.957287 0.292113 0.050 Uiso 1 1 calc GR . . . .
H48C H 0.967894 1.031527 0.220130 0.050 Uiso 1 1 calc GR . . . .
C01H C 1.0365(7) 0.9668(5) 0.4652(4) 0.0511(16) Uani 1 1 d . . . . .
H01A H 0.974288 0.937932 0.453151 0.061 Uiso 1 1 calc R . . . .
H01B H 1.061281 1.013149 0.421475 0.061 Uiso 1 1 calc R . . . .
C01J C 1.2260(8) 0.8172(7) 0.3974(4) 0.069(2) Uani 1 1 d . . . . .
H01C H 1.250791 0.862696 0.353916 0.104 Uiso 1 1 calc GR . . . .
H01D H 1.168816 0.783291 0.386174 0.104 Uiso 1 1 calc GR . . . .
H01E H 1.305551 0.763884 0.405631 0.104 Uiso 1 1 calc GR . . . .
C01K C 1.1545(7) 0.8805(7) 0.4679(5) 0.070(2) Uani 1 1 d . . . . .
H01F H 1.129844 0.833010 0.510831 0.084 Uiso 1 1 calc R . . . .
H01G H 1.216596 0.908808 0.480667 0.084 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
I1 Ga1 2.5374(6) . ?
I2 Ga1 2.4881(6) . ?
Ga1 N1 1.935(4) . ?
Ga1 N2 1.937(4) . ?
N1 C1 1.345(6) . ?
N1 C4 1.407(6) . ?
N2 C6 1.395(6) . ?
N2 C9 1.356(6) . ?
C1 C2 1.416(6) . ?
C1 C10 1.494(6) . ?
C2 C3 1.366(7) . ?
C3 C4 1.423(6) . ?
C4 C5 1.390(7) . ?
C5 C6 1.417(6) . ?
C5 C25 1.506(6) . ?
C6 C7 1.404(6) . ?
C7 C8 1.378(6) . ?
C8 C9 1.408(6) . ?
C9 C34 1.478(6) . ?
C10 C11 1.399(6) . ?
C10 C15 1.405(6) . ?
C11 C12 1.404(7) . ?
C11 C16 1.523(7) . ?
C12 C13 1.383(7) . ?
C13 C14 1.394(6) . ?
C13 C19 1.515(6) . ?
C14 C15 1.388(7) . ?
C15 C22 1.522(6) . ?
C16 C17 1.538(6) . ?
C16 C18 1.532(7) . ?
C19 C20 1.515(8) . ?
C19 C21 1.515(9) . ?
C22 C23 1.530(7) . ?
C22 C24 1.537(6) . ?
C25 C26 1.398(7) . ?
C25 C30 1.400(7) . ?
C26 C27 1.397(7) . ?
C26 C31 1.509(7) . ?
C27 C28 1.388(8) . ?
C28 C29 1.385(8) . ?
C28 C32 1.518(7) . ?
C29 C30 1.392(7) . ?
C30 C33 1.510(8) . ?
C34 C35 1.408(6) . ?
C34 C39 1.419(6) . ?
C35 C36 1.389(6) . ?
C35 C40 1.518(7) . ?
C36 C37 1.377(7) . ?
C37 C38 1.406(6) . ?
C37 C43 1.514(6) . ?
C38 C39 1.381(6) . ?
C39 C46 1.516(6) . ?
C40 C41 1.522(7) . ?
C40 C42 1.531(7) . ?
C43 C44 1.542(7) . ?
C43 C45 1.502(8) . ?
C46 C47 1.526(7) . ?
C46 C48 1.530(7) . ?
C01H C01H 1.499(12) 2_776 ?
C01H C01K 1.453(10) . ?
C01J C01K 1.489(10) . ?

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
I2 Ga1 I1 114.39(2) . . ?
N1 Ga1 I1 104.62(11) . . ?
N1 Ga1 I2 119.15(11) . . ?
N1 Ga1 N2 94.94(15) . . ?
N2 Ga1 I1 104.77(11) . . ?
N2 Ga1 I2 116.36(11) . . ?
C1 N1 Ga1 130.4(3) . . ?
C1 N1 C4 108.2(4) . . ?
C4 N1 Ga1 119.7(3) . . ?
C6 N2 Ga1 119.8(3) . . ?
C9 N2 Ga1 130.5(3) . . ?
C9 N2 C6 107.3(4) . . ?
N1 C1 C2 109.1(4) . . ?
N1 C1 C10 122.5(4) . . ?
C2 C1 C10 128.4(4) . . ?
C3 C2 C1 108.0(4) . . ?
C2 C3 C4 107.4(4) . . ?
N1 C4 C3 107.3(4) . . ?
C5 C4 N1 125.2(4) . . ?
C5 C4 C3 127.3(4) . . ?
C4 C5 C6 125.7(4) . . ?
C4 C5 C25 117.1(4) . . ?
C6 C5 C25 116.8(4) . . ?
N2 C6 C5 123.7(4) . . ?
N2 C6 C7 108.6(4) . . ?
C7 C6 C5 127.2(4) . . ?
C8 C7 C6 107.3(4) . . ?
C7 C8 C9 107.4(4) . . ?
N2 C9 C8 109.5(4) . . ?
N2 C9 C34 122.0(4) . . ?
C8 C9 C34 127.7(4) . . ?
C11 C10 C1 119.6(4) . . ?
C11 C10 C15 121.4(4) . . ?
C15 C10 C1 118.9(4) . . ?
C10 C11 C12 118.1(4) . . ?
C10 C11 C16 121.2(4) . . ?
C12 C11 C16 120.7(4) . . ?
C13 C12 C11 121.7(4) . . ?
C12 C13 C14 118.7(4) . . ?
C12 C13 C19 120.2(4) . . ?
C14 C13 C19 121.0(4) . . ?
C15 C14 C13 121.9(4) . . ?
C10 C15 C22 121.1(4) . . ?
C14 C15 C10 118.2(4) . . ?
C14 C15 C22 120.7(4) . . ?
C11 C16 C17 113.0(4) . . ?
C11 C16 C18 110.3(4) . . ?
C18 C16 C17 109.8(4) . . ?
C20 C19 C13 109.9(5) . . ?
C20 C19 C21 111.9(6) . . ?
C21 C19 C13 112.3(4) . . ?
C15 C22 C23 114.0(4) . . ?
C15 C22 C24 109.8(4) . . ?
C23 C22 C24 109.8(4) . . ?
C26 C25 C5 120.5(4) . . ?
C26 C25 C30 121.1(4) . . ?
C30 C25 C5 118.5(4) . . ?
C25 C26 C31 121.7(4) . . ?
C27 C26 C25 118.2(5) . . ?
C27 C26 C31 120.1(5) . . ?
C28 C27 C26 122.0(5) . . ?
C27 C28 C32 120.9(5) . . ?
C29 C28 C27 118.2(5) . . ?
C29 C28 C32 120.9(5) . . ?
C28 C29 C30 122.0(5) . . ?
C25 C30 C33 121.4(4) . . ?
C29 C30 C25 118.5(5) . . ?
C29 C30 C33 120.1(5) . . ?
C35 C34 C9 121.7(4) . . ?
C35 C34 C39 120.7(4) . . ?
C39 C34 C9 117.6(4) . . ?
C34 C35 C40 121.2(4) . . ?
C36 C35 C34 117.9(4) . . ?
C36 C35 C40 120.9(4) . . ?
C37 C36 C35 123.4(4) . . ?
C36 C37 C38 117.5(4) . . ?
C36 C37 C43 120.6(4) . . ?
C38 C37 C43 121.9(4) . . ?
C39 C38 C37 122.4(4) . . ?
C34 C39 C46 120.3(4) . . ?
C38 C39 C34 118.2(4) . . ?
C38 C39 C46 121.4(4) . . ?
C35 C40 C41 110.9(4) . . ?
C35 C40 C42 111.6(4) . . ?
C41 C40 C42 111.0(5) . . ?
C37 C43 C44 110.0(4) . . ?
C45 C43 C37 115.3(4) . . ?
C45 C43 C44 110.4(5) . . ?
C39 C46 C47 110.7(4) . . ?
C39 C46 C48 113.3(4) . . ?
C47 C46 C48 109.9(4) . . ?
C01K C01H C01H 118.6(7) . 2_776 ?
C01H C01K C01J 117.3(7) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_DPMBF2K
_database_code_depnum_ccdc_archive 'CCDC 2241370'
loop_
_audit_author_name
_audit_author_address
'Su Yuanting'
;SooChow University
China
;
_audit_update_record             
;
2023-02-12 deposited with the CCDC.	2023-05-10 downloaded from the CCDC.
;
_audit_creation_date             2022-06-11
_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         'C56 H77 B F2 K N2 O2, C6 H6'
_chemical_formula_sum            'C65 H86 B F2 K N2 O2'
_chemical_formula_weight         1015.26
_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 0.0148 0.0070 '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'
B B 0.0073 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0599 0.0411 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.3891 0.8535 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0253 0.0136 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0412 0.0250 '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                   19.1056(10)
_cell_length_b                   15.0657(8)
_cell_length_c                   22.8381(12)
_cell_angle_alpha                90
_cell_angle_beta                 113.478(2)
_cell_angle_gamma                90
_cell_volume                     6029.5(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9965
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      53.872
_cell_measurement_theta_min      2.193
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.749
_exptl_absorpt_correction_T_max  0.7506
_exptl_absorpt_correction_T_min  0.6072
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.118
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2192
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0487
_diffrn_reflns_av_unetI/netI     0.0299
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            88416
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         54.004
_diffrn_reflns_theta_min         3.672
_diffrn_ambient_temperature      120.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10384
_reflns_number_total             10954
_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    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.852
_refine_diff_density_min         -0.630
_refine_diff_density_rms         0.047
_refine_ls_extinction_coef       0.0018(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     657
_refine_ls_number_reflns         10954
_refine_ls_number_restraints     32
_refine_ls_R_factor_all          0.0642
_refine_ls_R_factor_gt           0.0623
_refine_ls_restrained_S_all      1.052
_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)+(0.0780P)²+4.8607P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1619
_refine_ls_wR_factor_ref         0.1635
_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. Rigid bond restraints
 C52, C51
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C51, C52
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C49, C50
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
3. Uiso/Uaniso restraints and constraints
Uanis(C51) \\sim Ueq, Uanis(C52) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
Uanis(O1) \\sim Ueq, Uanis(C52) \\sim Ueq, Uanis(C51) \\sim Ueq, Uanis(C50)
\\sim Ueq, Uanis(C49) \\sim Ueq: with sigma of 0.001 and sigma for terminal
atoms of 0.002
4. Others
 Sof(K1)=1-FVAR(1)
 Sof(K2)=FVAR(1)
5.a Ternary CH refined with riding coordinates:
 C40(H40), C46(H46), C22(H22), C19(H19), C16(H16), C43(H43)
5.b Secondary CH2 refined with riding coordinates:
 C56(H56A,H56B), C55(H55A,H55B), C52(H52A,H52B), C54(H54A,H54B), C53(H53A,
 H53B), C49(H49A,H49B), C51(H51A,H51B), C50(H50A,H50B)
5.c Aromatic/amide H refined with riding coordinates:
 C14(H14), C12(H12), C7(H7), C36(H36), C8(H8), C38(H38), C3(H3), C27(H27),
 C1AA(H1AA), C60(H60), C29(H29), C59(H59), C61(H61), C58(H58), C57(H57),
 C62(H62)
5.d Idealised Me refined as rotating group:
 C42(H42A,H42B,H42C), C41(H41A,H41B,H41C), C48(H48A,H48B,H48C), C47(H47A,H47B,
 H47C), C23(H23A,H23B,H23C), C21(H21A,H21B,H21C), C17(H17A,H17B,H17C), C18(H18A,
 H18B,H18C), C33(H33A,H33B,H33C), C20(H20A,H20B,H20C), C24(H24A,H24B,H24C),
 C31(H31A,H31B,H31C), C45(H45A,H45B,H45C), C44(H44A,H44B,H44C), C32(H32A,H32B,
 H32C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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
F1 F 0.69839(6) 0.43872(7) 0.40229(5) 0.0293(2) Uani 1 1 d . . . . .
F2 F 0.82153(6) 0.39580(7) 0.44439(5) 0.0293(2) Uani 1 1 d . . . . .
O1 O 0.64703(11) 0.37754(13) 0.20929(9) 0.0632(5) Uani 1 1 d . U . . .
O2 O 0.84609(11) 0.26931(15) 0.28200(10) 0.0690(5) Uani 1 1 d . . . . .
N1 N 0.75169(9) 0.38545(10) 0.51203(7) 0.0308(3) Uani 1 1 d . . . . .
N2 N 0.78870(9) 0.53124(10) 0.48513(7) 0.0287(3) Uani 1 1 d . . . . .
C1 C 0.73254(12) 0.29617(13) 0.50907(9) 0.0341(4) Uani 1 1 d . . . . .
C2 C 0.73013(14) 0.27186(14) 0.56610(10) 0.0431(5) Uani 1 1 d . . . . .
H1AA H 0.718035 0.214447 0.576548 0.052 Uiso 1 1 calc R . . . .
C3 C 0.74891(14) 0.34769(14) 0.60715(10) 0.0429(5) Uani 1 1 d . . . . .
H3 H 0.751526 0.350384 0.649534 0.051 Uiso 1 1 calc R . . . .
C4 C 0.76275(12) 0.41751(13) 0.57227(9) 0.0356(4) Uani 1 1 d . . . . .
C5 C 0.78770(14) 0.50682(14) 0.59001(10) 0.0437(5) Uani 1 1 d . . . . .
C6 C 0.80122(11) 0.56030(12) 0.54658(8) 0.0316(4) Uani 1 1 d . . . . .
C7 C 0.83103(11) 0.65104(13) 0.55452(9) 0.0324(4) Uani 1 1 d . . . . .
H7 H 0.844919 0.688236 0.591004 0.039 Uiso 1 1 calc R . . . .
C8 C 0.83438(10) 0.67098(12) 0.49259(8) 0.0291(4) Uani 1 1 d . . . . .
H8 H 0.851601 0.725174 0.481659 0.035 Uiso 1 1 calc R . . . .
C9 C 0.80908(10) 0.59997(12) 0.45384(8) 0.0256(4) Uani 1 1 d . . . . .
C10 C 0.72140(11) 0.23908(12) 0.45312(9) 0.0304(4) Uani 1 1 d . . . . .
C11 C 0.64975(11) 0.23440(12) 0.40062(9) 0.0300(4) Uani 1 1 d . . . . .
C12 C 0.64051(11) 0.17609(12) 0.35097(9) 0.0309(4) Uani 1 1 d . . . . .
H12 H 0.592614 0.173682 0.315588 0.037 Uiso 1 1 calc R . . A .
C13 C 0.69947(11) 0.12089(12) 0.35144(9) 0.0305(4) Uani 1 1 d . . . . .
C14 C 0.76935(11) 0.12723(13) 0.40314(9) 0.0311(4) Uani 1 1 d . . . . .
H14 H 0.810084 0.090317 0.404052 0.037 Uiso 1 1 calc R . . . .
C15 C 0.78208(11) 0.18560(12) 0.45373(9) 0.0311(4) Uani 1 1 d . . . . .
C16 C 0.58245(12) 0.28799(13) 0.40032(11) 0.0381(5) Uani 1 1 d . . . . .
H16 H 0.603135 0.337408 0.431760 0.046 Uiso 1 1 calc R . . . .
C17 C 0.53498(13) 0.32960(16) 0.33563(12) 0.0499(6) Uani 1 1 d . . . . .
H17A H 0.568169 0.365076 0.321293 0.075 Uiso 1 1 calc GR . . . .
H17B H 0.495619 0.367839 0.339634 0.075 Uiso 1 1 calc GR . . . .
H17C H 0.510679 0.282616 0.304452 0.075 Uiso 1 1 calc GR . . . .
C18 C 0.53233(15) 0.22995(16) 0.42321(15) 0.0579(7) Uani 1 1 d . . . . .
H18A H 0.510525 0.181274 0.392910 0.087 Uiso 1 1 calc GR . . . .
H18B H 0.491041 0.266006 0.425942 0.087 Uiso 1 1 calc GR . . . .
H18C H 0.563390 0.205498 0.465388 0.087 Uiso 1 1 calc GR . . . .
C19 C 0.68766(12) 0.05575(14) 0.29778(10) 0.0382(4) Uani 1 1 d . . . . .
H19 H 0.735933 0.021203 0.308796 0.046 Uiso 1 1 calc R . . . .
C20 C 0.67122(17) 0.10422(17) 0.23482(11) 0.0558(6) Uani 1 1 d . . . . .
H20A H 0.623351 0.137416 0.222440 0.084 Uiso 1 1 calc GR . . . .
H20B H 0.666752 0.060887 0.201513 0.084 Uiso 1 1 calc GR . . . .
H20C H 0.713025 0.145423 0.240167 0.084 Uiso 1 1 calc GR . . . .
C21 C 0.62367(14) -0.00969(15) 0.28921(11) 0.0481(5) Uani 1 1 d . . . . .
H21A H 0.635057 -0.041991 0.329215 0.072 Uiso 1 1 calc GR . . . .
H21B H 0.619244 -0.051855 0.255237 0.072 Uiso 1 1 calc GR . . . .
H21C H 0.575487 0.022612 0.277664 0.072 Uiso 1 1 calc GR . . . .
C22 C 0.86037(12) 0.18771(15) 0.50912(10) 0.0409(5) Uani 1 1 d . . . . .
H22 H 0.863977 0.244358 0.532975 0.049 Uiso 1 1 calc R . . . .
C23 C 0.92599(12) 0.18668(18) 0.48705(11) 0.0492(6) Uani 1 1 d . . . . .
H23A H 0.924067 0.131691 0.463532 0.074 Uiso 1 1 calc GR . . . .
H23B H 0.974666 0.189940 0.524286 0.074 Uiso 1 1 calc GR . . . .
H23C H 0.921353 0.237737 0.459161 0.074 Uiso 1 1 calc GR . . . .
C24 C 0.86817(15) 0.11131(19) 0.55523(12) 0.0603(7) Uani 1 1 d . . . . .
H24A H 0.829936 0.117859 0.573497 0.090 Uiso 1 1 calc GR . . . .
H24B H 0.919356 0.112234 0.589562 0.090 Uiso 1 1 calc GR . . . .
H24C H 0.860231 0.054809 0.532213 0.090 Uiso 1 1 calc GR . . . .
C25 C 0.80264(13) 0.54054(13) 0.65548(9) 0.0371(5) Uani 1 1 d . . . . .
C26 C 0.74978(13) 0.59293(14) 0.66880(9) 0.0389(5) Uani 1 1 d . . . . .
C27 C 0.76943(13) 0.62559(15) 0.73022(11) 0.0438(5) Uani 1 1 d . . . . .
H27 H 0.733450 0.660843 0.738897 0.053 Uiso 1 1 calc R . . . .
C28 C 0.83935(14) 0.60870(18) 0.77912(11) 0.0503(6) Uani 1 1 d . . . . .
C29 C 0.89063(13) 0.55674(18) 0.76556(11) 0.0496(6) Uani 1 1 d . . . . .
H29 H 0.938929 0.544225 0.798652 0.060 Uiso 1 1 calc R . . . .
C30 C 0.87376(13) 0.52234(15) 0.70516(10) 0.0422(5) Uani 1 1 d . . . . .
C31 C 0.67354(16) 0.61440(18) 0.61730(13) 0.0599(7) Uani 1 1 d . . . . .
H31A H 0.680497 0.636730 0.579676 0.090 Uiso 1 1 calc GR . . . .
H31B H 0.648246 0.659816 0.632691 0.090 Uiso 1 1 calc GR . . . .
H31C H 0.641997 0.560704 0.605861 0.090 Uiso 1 1 calc GR . . . .
C32 C 0.8588(2) 0.6474(3) 0.84485(14) 0.0824(10) Uani 1 1 d . . . . .
H32A H 0.862937 0.712127 0.843008 0.124 Uiso 1 1 calc GR . . . .
H32B H 0.907585 0.622995 0.874604 0.124 Uiso 1 1 calc GR . . . .
H32C H 0.818620 0.632286 0.859540 0.124 Uiso 1 1 calc GR . . . .
C33 C 0.93278(16) 0.46634(19) 0.69423(14) 0.0586(6) Uani 1 1 d . . . . .
H33A H 0.917142 0.403914 0.690136 0.088 Uiso 1 1 calc GR . . . .
H33B H 0.982065 0.473047 0.730447 0.088 Uiso 1 1 calc GR . . . .
H33C H 0.937525 0.485649 0.654996 0.088 Uiso 1 1 calc GR . . . .
C34 C 0.79785(10) 0.59263(11) 0.38542(8) 0.0251(4) Uani 1 1 d . . . . .
C35 C 0.85741(10) 0.56265(12) 0.36883(8) 0.0278(4) Uani 1 1 d . . . . .
C36 C 0.84732(10) 0.56516(13) 0.30516(9) 0.0317(4) Uani 1 1 d . . . . .
H36 H 0.887536 0.545017 0.294034 0.038 Uiso 1 1 calc R . . A .
C37 C 0.78047(11) 0.59610(13) 0.25705(8) 0.0324(4) Uani 1 1 d . . . . .
C38 C 0.72173(10) 0.62286(13) 0.27425(8) 0.0303(4) Uani 1 1 d . . . . .
H38 H 0.675221 0.642869 0.241942 0.036 Uiso 1 1 calc R . . . .
C39 C 0.72877(10) 0.62133(12) 0.33745(8) 0.0271(4) Uani 1 1 d . . . . .
C40 C 0.93397(10) 0.53357(13) 0.41901(8) 0.0307(4) Uani 1 1 d . . . . .
H40 H 0.927748 0.526357 0.460204 0.037 Uiso 1 1 calc R . . . .
C41 C 0.99270(11) 0.60703(15) 0.42848(10) 0.0391(5) Uani 1 1 d . . . . .
H41A H 0.997267 0.618749 0.387942 0.059 Uiso 1 1 calc GR . . . .
H41B H 1.042292 0.588237 0.460494 0.059 Uiso 1 1 calc GR . . . .
H41C H 0.976191 0.661196 0.443084 0.059 Uiso 1 1 calc GR . . . .
C42 C 0.96046(11) 0.44445(14) 0.40322(9) 0.0345(4) Uani 1 1 d . . . . .
H42A H 0.924683 0.397830 0.403202 0.052 Uiso 1 1 calc GR . . . .
H42B H 1.011431 0.430664 0.435347 0.052 Uiso 1 1 calc GR . . . .
H42C H 0.962267 0.447696 0.360988 0.052 Uiso 1 1 calc GR . . . .
C43 C 0.77310(12) 0.60287(15) 0.18845(9) 0.0409(5) Uani 1 1 d . . . . .
H43 H 0.721331 0.627141 0.162088 0.049 Uiso 1 1 calc R . . . .
C44 C 0.83226(17) 0.66593(18) 0.18231(12) 0.0577(7) Uani 1 1 d . . . . .
H44A H 0.825081 0.725400 0.196403 0.087 Uiso 1 1 calc GR . . . .
H44B H 0.826122 0.668370 0.137638 0.087 Uiso 1 1 calc GR . . . .
H44C H 0.883602 0.644541 0.208929 0.087 Uiso 1 1 calc GR . . . .
C45 C 0.78015(19) 0.51356(19) 0.16150(11) 0.0635(7) Uani 1 1 d . . . . .
H45A H 0.832439 0.491490 0.183386 0.095 Uiso 1 1 calc GR . . . .
H45B H 0.768084 0.519420 0.115761 0.095 Uiso 1 1 calc GR . . . .
H45C H 0.744524 0.471719 0.167853 0.095 Uiso 1 1 calc GR . . . .
C46 C 0.66357(10) 0.65598(13) 0.35358(9) 0.0311(4) Uani 1 1 d . . . . .
H46 H 0.677256 0.645007 0.400027 0.037 Uiso 1 1 calc R . . . .
C47 C 0.65491(13) 0.75599(14) 0.34239(11) 0.0440(5) Uani 1 1 d . . . . .
H47A H 0.703714 0.785227 0.366847 0.066 Uiso 1 1 calc GR . . . .
H47B H 0.615899 0.778517 0.356298 0.066 Uiso 1 1 calc GR . . . .
H47C H 0.639570 0.768436 0.296837 0.066 Uiso 1 1 calc GR . . . .
C48 C 0.58803(11) 0.60909(14) 0.31621(10) 0.0393(5) Uani 1 1 d . . . . .
H48A H 0.573135 0.619093 0.270417 0.059 Uiso 1 1 calc GR . . . .
H48B H 0.548524 0.632784 0.329087 0.059 Uiso 1 1 calc GR . . . .
H48C H 0.593913 0.545266 0.325135 0.059 Uiso 1 1 calc GR . . . .
C49 C 0.58491(19) 0.4368(2) 0.19155(17) 0.0770(8) Uani 1 1 d . U . . .
H49A H 0.594728 0.489363 0.169886 0.092 Uiso 1 1 calc R . . A .
H49B H 0.577395 0.457241 0.229854 0.092 Uiso 1 1 calc R . . A .
C50 C 0.5195(2) 0.3914(3) 0.1499(2) 0.0893(9) Uani 1 1 d . U . . .
H50A H 0.488692 0.430045 0.113733 0.107 Uiso 1 1 calc R . . . .
H50B H 0.487429 0.372868 0.172792 0.107 Uiso 1 1 calc R . . . .
C51 C 0.5481(2) 0.3113(2) 0.12629(18) 0.0810(9) Uani 1 1 d . U . . .
H51A H 0.534238 0.255484 0.141975 0.097 Uiso 1 1 calc R . . . .
H51B H 0.527431 0.309868 0.079067 0.097 Uiso 1 1 calc R . . . .
C52 C 0.63257(17) 0.3251(2) 0.15428(14) 0.0643(7) Uani 1 1 d . U . . .
H52A H 0.659825 0.267691 0.165821 0.077 Uiso 1 1 calc R . . . .
H52B H 0.648933 0.356407 0.123729 0.077 Uiso 1 1 calc R . . . .
C53 C 0.8846(2) 0.3099(2) 0.24587(15) 0.0783(9) Uani 1 1 d . . . . .
H53A H 0.884403 0.375322 0.249821 0.094 Uiso 1 1 calc R . . . .
H53B H 0.858877 0.293968 0.200157 0.094 Uiso 1 1 calc R . . . .
C54 C 0.9667(2) 0.2745(2) 0.27370(17) 0.0757(9) Uani 1 1 d . . . . .
H54A H 0.978638 0.242790 0.240805 0.091 Uiso 1 1 calc R . . . .
H54B H 1.003893 0.323327 0.291477 0.091 Uiso 1 1 calc R . . . .
C55 C 0.96780(17) 0.2122(2) 0.32531(15) 0.0693(8) Uani 1 1 d . . . . .
H55A H 0.988771 0.241552 0.367606 0.083 Uiso 1 1 calc R . . . .
H55B H 0.998307 0.158525 0.326792 0.083 Uiso 1 1 calc R . . . .
C56 C 0.88505(17) 0.1897(2) 0.30567(14) 0.0641(7) Uani 1 1 d . . . . .
H56A H 0.869089 0.143253 0.272252 0.077 Uiso 1 1 calc R . . . .
H56B H 0.875172 0.168365 0.342662 0.077 Uiso 1 1 calc R . . . .
B1 B 0.76497(12) 0.43834(14) 0.46068(9) 0.0272(4) Uani 1 1 d . . . . .
K2 K 0.74857(15) 0.3390(3) 0.32968(12) 0.0382(7) Uani 0.548(16) 1 d . . P A 1
K1 K 0.75606(14) 0.3776(9) 0.3206(2) 0.0555(17) Uani 0.452(16) 1 d . . P A 2
C57 C 0.63287(15) 0.84399(16) 0.52369(11) 0.0534(6) Uani 1 1 d . . . . .
H57 H 0.623046 0.788128 0.538176 0.064 Uiso 1 1 calc R . . . .
C58 C 0.59549(14) 0.91808(18) 0.53056(12) 0.0532(6) Uani 1 1 d . . . . .
H58 H 0.560064 0.913723 0.550113 0.064 Uiso 1 1 calc R . . . .
C59 C 0.60916(14) 0.99878(16) 0.50920(12) 0.0503(6) Uani 1 1 d . . . . .
H59 H 0.583033 1.050085 0.514013 0.060 Uiso 1 1 calc R . . . .
C60 C 0.66040(13) 1.00590(15) 0.48088(10) 0.0440(5) Uani 1 1 d . . . . .
H60 H 0.669399 1.061842 0.465972 0.053 Uiso 1 1 calc R . . . .
C61 C 0.69844(13) 0.93196(17) 0.47425(10) 0.0475(5) Uani 1 1 d . . . . .
H61 H 0.734114 0.936522 0.454973 0.057 Uiso 1 1 calc R . . . .
C62 C 0.68455(15) 0.85011(17) 0.49591(11) 0.0533(6) Uani 1 1 d . . . . .
H62 H 0.710766 0.798663 0.491478 0.064 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
F1 B1 1.430(2) . ?
F1 K1 2.679(2) . ?
F2 B1 1.427(2) . ?
F2 K1 2.610(3) . ?
O1 C49 1.410(4) . ?
O1 C52 1.415(3) . ?
O1 K1 2.566(3) . ?
O2 C53 1.442(4) . ?
O2 C56 1.401(4) . ?
O2 K1 2.759(5) . ?
N1 C1 1.388(2) . ?
N1 C4 1.393(2) . ?
N1 B1 1.521(2) . ?
N2 C6 1.397(2) . ?
N2 C9 1.399(2) . ?
N2 B1 1.508(2) . ?
C1 C2 1.371(3) . ?
C3 C2 1.430(3) . ?
C4 C3 1.407(3) . ?
C4 C5 1.431(3) . ?
C6 C5 1.380(3) . ?
C6 C7 1.464(3) . ?
C7 C8 1.472(2) . ?
C9 C8 1.349(3) . ?
C10 C1 1.484(3) . ?
C10 C11 1.417(3) . ?
C10 C15 1.407(3) . ?
C11 C12 1.389(3) . ?
C11 C16 1.516(3) . ?
C12 C13 1.397(3) . ?
C13 C19 1.515(3) . ?
C14 C13 1.389(3) . ?
C14 C15 1.394(3) . ?
C15 C22 1.527(3) . ?
C16 C17 1.527(3) . ?
C16 C18 1.534(3) . ?
C19 C20 1.530(3) . ?
C19 C21 1.521(3) . ?
C22 C23 1.526(3) . ?
C22 C24 1.527(3) . ?
C25 C5 1.495(3) . ?
C25 C30 1.407(3) . ?
C26 C25 1.407(3) . ?
C26 C27 1.390(3) . ?
C26 C31 1.498(3) . ?
C27 C28 1.381(3) . ?
C28 C32 1.512(3) . ?
C29 C28 1.382(3) . ?
C30 C29 1.386(3) . ?
C30 C33 1.507(3) . ?
C34 C9 1.494(2) . ?
C34 C35 1.409(2) . ?
C34 C39 1.406(2) . ?
C34 K1 3.518(11) . ?
C35 C36 1.389(2) . ?
C35 C40 1.520(2) . ?
C35 K1 3.321(11) . ?
C36 C37 1.392(3) . ?
C36 K1 3.411(13) . ?
C37 C38 1.388(3) . ?
C37 C43 1.520(2) . ?
C39 C38 1.395(2) . ?
C39 C46 1.525(2) . ?
C40 C41 1.529(3) . ?
C40 C42 1.528(3) . ?
C43 C44 1.525(4) . ?
C43 C45 1.508(3) . ?
C46 C47 1.526(3) . ?
C46 C48 1.526(3) . ?
C49 C50 1.410(5) . ?
C49 K1 3.535(6) . ?
C51 C50 1.511(5) . ?
C52 C51 1.495(4) . ?
C54 C53 1.535(5) . ?
C55 C54 1.500(4) . ?
C56 C55 1.500(4) . ?
B1 K1 3.265(3) . ?
K2 F1 2.6820(18) . ?
K2 F2 2.5746(18) . ?
K2 O1 2.722(3) . ?
K2 O2 2.716(3) . ?
K2 C10 3.413(6) . ?
K2 C11 3.333(6) . ?
K2 C12 3.365(6) . ?
K2 C13 3.506(6) . ?
K2 C15 3.512(6) . ?
K2 B1 3.247(2) . ?
C57 C62 1.373(4) . ?
C58 C57 1.367(4) . ?
C59 C58 1.373(3) . ?
C60 C59 1.376(3) . ?
C60 C61 1.371(3) . ?
C61 C62 1.393(4) . ?

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
B1 F1 K2 99.79(10) . . ?
B1 F1 K1 100.83(11) . . ?
B1 F2 K2 104.79(10) . . ?
B1 F2 K1 104.08(12) . . ?
C49 O1 C52 104.7(2) . . ?
C49 O1 K2 127.23(18) . . ?
C49 O1 K1 122.9(2) . . ?
C52 O1 K2 125.89(17) . . ?
C52 O1 K1 132.4(2) . . ?
C53 O2 K2 130.8(2) . . ?
C53 O2 K1 117.2(3) . . ?
C56 O2 C53 105.6(2) . . ?
C56 O2 K2 121.3(2) . . ?
C56 O2 K1 133.3(3) . . ?
C1 N1 C4 108.51(15) . . ?
C1 N1 B1 126.28(15) . . ?
C4 N1 B1 125.03(15) . . ?
C6 N2 C9 108.08(15) . . ?
C6 N2 B1 124.67(15) . . ?
C9 N2 B1 126.98(14) . . ?
N1 C1 C10 123.24(16) . . ?
C2 C1 N1 108.68(17) . . ?
C2 C1 C10 128.00(18) . . ?
C1 C2 C3 108.35(17) . . ?
C4 C3 C2 106.31(17) . . ?
N1 C4 C3 108.14(17) . . ?
N1 C4 C5 120.53(17) . . ?
C3 C4 C5 131.25(18) . . ?
C4 C5 C25 120.78(17) . . ?
C6 C5 C4 118.84(17) . . ?
C6 C5 C25 120.31(18) . . ?
N2 C6 C7 108.64(15) . . ?
C5 C6 N2 122.21(17) . . ?
C5 C6 C7 129.13(17) . . ?
C6 C7 C8 103.61(15) . . ?
C9 C8 C7 109.08(16) . . ?
N2 C9 C34 121.76(15) . . ?
C8 C9 N2 110.59(15) . . ?
C8 C9 C34 127.53(16) . . ?
C1 C10 K2 116.03(13) . . ?
C11 C10 C1 121.08(17) . . ?
C11 C10 K2 74.73(11) . . ?
C15 C10 C1 119.23(17) . . ?
C15 C10 C11 119.62(17) . . ?
C15 C10 K2 82.24(11) . . ?
C10 C11 C16 120.59(17) . . ?
C10 C11 K2 81.05(10) . . ?
C12 C11 C10 119.20(17) . . ?
C12 C11 C16 120.10(17) . . ?
C12 C11 K2 79.31(11) . . ?
C16 C11 K2 112.94(12) . . ?
C11 C12 C13 122.04(17) . . ?
C11 C12 K2 76.76(11) . . ?
C13 C12 K2 84.04(11) . . ?
C12 C13 C19 121.31(17) . . ?
C12 C13 K2 72.63(11) . . ?
C14 C13 C12 117.69(17) . . ?
C14 C13 C19 121.00(17) . . ?
C14 C13 K2 80.52(11) . . ?
C19 C13 K2 117.03(12) . . ?
C13 C14 C15 122.62(18) . . ?
C10 C15 C22 121.85(17) . . ?
C10 C15 K2 74.36(10) . . ?
C14 C15 C10 118.80(17) . . ?
C14 C15 C22 119.32(18) . . ?
C14 C15 K2 80.26(11) . . ?
C22 C15 K2 117.28(13) . . ?
C11 C16 C17 113.51(17) . . ?
C11 C16 C18 109.78(17) . . ?
C17 C16 C18 110.7(2) . . ?
C13 C19 C20 111.08(17) . . ?
C13 C19 C21 112.14(17) . . ?
C21 C19 C20 109.57(19) . . ?
C23 C22 C15 112.87(17) . . ?
C23 C22 C24 110.7(2) . . ?
C24 C22 C15 110.49(18) . . ?
C26 C25 C5 122.6(2) . . ?
C26 C25 C30 118.72(17) . . ?
C30 C25 C5 118.59(19) . . ?
C25 C26 C31 120.6(2) . . ?
C27 C26 C25 119.2(2) . . ?
C27 C26 C31 120.2(2) . . ?
C28 C27 C26 122.4(2) . . ?
C27 C28 C29 117.8(2) . . ?
C27 C28 C32 120.5(2) . . ?
C29 C28 C32 121.7(2) . . ?
C28 C29 C30 122.0(2) . . ?
C25 C30 C33 121.4(2) . . ?
C29 C30 C25 119.8(2) . . ?
C29 C30 C33 118.8(2) . . ?
C9 C34 K1 114.95(18) . . ?
C35 C34 C9 120.66(15) . . ?
C35 C34 K1 70.37(12) . . ?
C39 C34 C9 119.41(15) . . ?
C39 C34 C35 119.80(15) . . ?
C39 C34 K1 88.29(13) . . ?
C34 C35 C40 121.83(15) . . ?
C34 C35 K1 86.07(11) . . ?
C36 C35 C34 118.85(16) . . ?
C36 C35 C40 119.19(16) . . ?
C36 C35 K1 81.75(16) . . ?
C40 C35 K1 105.48(17) . . ?
C35 C36 C37 122.43(17) . . ?
C35 C36 K1 74.48(11) . . ?
C37 C36 K1 90.74(15) . . ?
C36 C37 C43 121.01(17) . . ?
C38 C37 C36 117.71(16) . . ?
C38 C37 C43 121.26(17) . . ?
C37 C38 C39 122.15(17) . . ?
C34 C39 C46 121.38(15) . . ?
C38 C39 C34 119.00(16) . . ?
C38 C39 C46 119.52(16) . . ?
C35 C40 C41 109.25(16) . . ?
C35 C40 C42 112.65(15) . . ?
C42 C40 C41 112.09(16) . . ?
C37 C43 C44 111.66(18) . . ?
C45 C43 C37 111.98(18) . . ?
C45 C43 C44 109.2(2) . . ?
C39 C46 C47 110.00(16) . . ?
C39 C46 C48 112.83(15) . . ?
C48 C46 C47 110.38(17) . . ?
O1 C49 C50 107.8(3) . . ?
O1 C49 K1 37.57(16) . . ?
C50 C49 K1 135.8(3) . . ?
C49 C50 C51 106.2(3) . . ?
C52 C51 C50 102.6(3) . . ?
O1 C52 C51 104.7(2) . . ?
O2 C53 C54 106.6(2) . . ?
C55 C54 C53 103.5(2) . . ?
C54 C55 C56 102.9(3) . . ?
O2 C56 C55 104.9(2) . . ?
F1 B1 N1 111.19(15) . . ?
F1 B1 N2 111.48(15) . . ?
F1 B1 K2 54.49(8) . . ?
F1 B1 K1 53.69(8) . . ?
F2 B1 F1 104.08(13) . . ?
F2 B1 N1 110.00(15) . . ?
F2 B1 N2 111.48(15) . . ?
F2 B1 K2 50.06(8) . . ?
F2 B1 K1 50.83(10) . . ?
N1 B1 K2 118.98(16) . . ?
N1 B1 K1 130.5(3) . . ?
N2 B1 N1 108.58(14) . . ?
N2 B1 K2 132.34(16) . . ?
N2 B1 K1 120.9(3) . . ?
F1 K2 O1 102.62(8) . . ?
F1 K2 O2 159.35(16) . . ?
F1 K2 C10 61.77(9) . . ?
F1 K2 C11 63.46(10) . . ?
F1 K2 C12 85.89(14) . . ?
F1 K2 C13 104.81(17) . . ?
F1 K2 C15 82.24(12) . . ?
F1 K2 B1 25.72(4) . . ?
F2 K2 F1 50.70(4) . . ?
F2 K2 O1 146.70(17) . . ?
F2 K2 O2 110.89(9) . . ?
F2 K2 C10 60.33(9) . . ?
F2 K2 C11 81.06(12) . . ?
F2 K2 C12 102.13(16) . . ?
F2 K2 C13 103.55(16) . . ?
F2 K2 C15 63.07(10) . . ?
F2 K2 B1 25.15(5) . . ?
O1 K2 C10 130.29(16) . . ?
O1 K2 C11 106.15(13) . . ?
O1 K2 C12 94.03(12) . . ?
O1 K2 C13 102.70(13) . . ?
O1 K2 C15 141.52(19) . . ?
O1 K2 B1 126.91(10) . . ?
O2 K2 O1 90.24(10) . . ?
O2 K2 C10 121.01(15) . . ?
O2 K2 C11 128.62(19) . . ?
O2 K2 C12 109.54(15) . . ?
O2 K2 C13 87.69(12) . . ?
O2 K2 C15 97.78(12) . . ?
O2 K2 B1 135.88(10) . . ?
C10 K2 C13 48.11(9) . . ?
C10 K2 C15 23.40(6) . . ?
C11 K2 C10 24.22(6) . . ?
C11 K2 C12 23.93(6) . . ?
C11 K2 C13 41.65(9) . . ?
C11 K2 C15 41.69(8) . . ?
C12 K2 C10 41.84(9) . . ?
C12 K2 C13 23.34(6) . . ?
C12 K2 C15 47.82(9) . . ?
C13 K2 C15 40.72(8) . . ?
B1 K2 C10 55.45(7) . . ?
B1 K2 C11 68.62(9) . . ?
B1 K2 C12 92.45(13) . . ?
B1 K2 C13 103.56(15) . . ?
B1 K2 C15 68.92(9) . . ?
F1 K1 O2 155.2(4) . . ?
F1 K1 C34 58.56(16) . . ?
F1 K1 C35 80.1(2) . . ?
F1 K1 C36 99.0(3) . . ?
F1 K1 C49 89.63(11) . . ?
F1 K1 B1 25.48(5) . . ?
F2 K1 F1 50.41(5) . . ?
F2 K1 O2 108.5(2) . . ?
F2 K1 C34 61.15(16) . . ?
F2 K1 C35 65.70(17) . . ?
F2 K1 C36 88.9(2) . . ?
F2 K1 C49 139.61(14) . . ?
F2 K1 B1 25.09(5) . . ?
O1 K1 F1 107.06(9) . . ?
O1 K1 F2 157.35(10) . . ?
O1 K1 O2 92.64(10) . . ?
O1 K1 C34 112.1(4) . . ?
O1 K1 C35 117.7(4) . . ?
O1 K1 C36 98.3(4) . . ?
O1 K1 C49 19.57(9) . . ?
O1 K1 B1 132.52(10) . . ?
O2 K1 C34 127.8(3) . . ?
O2 K1 C35 104.3(2) . . ?
O2 K1 C36 92.7(2) . . ?
O2 K1 C49 111.71(9) . . ?
O2 K1 B1 133.1(2) . . ?
C34 K1 C49 95.6(3) . . ?
C35 K1 C34 23.55(9) . . ?
C35 K1 C36 23.77(10) . . ?
C35 K1 C49 106.7(3) . . ?
C36 K1 C34 40.66(15) . . ?
C36 K1 C49 92.6(3) . . ?
B1 K1 C34 54.24(11) . . ?
B1 K1 C35 69.17(14) . . ?
B1 K1 C36 92.3(2) . . ?
B1 K1 C49 114.59(12) . . ?
C58 C57 C62 120.2(2) . . ?
C57 C58 C59 120.0(2) . . ?
C58 C59 C60 120.5(2) . . ?
C61 C60 C59 119.8(2) . . ?
C60 C61 C62 119.7(2) . . ?
C57 C62 C61 119.8(2) . . ?

_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 0.000 0.000 0.500 144.8 3.4 ?
2 -0.010 0.237 0.642 7.3 0.0 ?
3 -0.010 0.262 0.142 7.3 0.0 ?
4 0.000 0.500 1.000 144.8 3.4 ?
5 0.010 0.737 0.858 7.3 0.0 ?
6 0.010 0.762 0.358 7.3 0.0 ?
7 0.500 0.000 0.000 186.9 47.1 ?
8 0.500 0.500 0.500 186.9 47.1 ?

_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_DPMAlI2K
_database_code_depnum_ccdc_archive 'CCDC 2241371'
loop_
_audit_author_name
_audit_author_address
'Su Yuanting'
;SooChow University
China
;
_audit_update_record             
;
2023-02-12 deposited with the CCDC.	2023-05-10 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT029_DPMAlI2K            
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.912 Why?
RESPONSE: The completeness is droped after handling twinning by using  CELL NOW subprogram in APEX3. But We believe that this has no effect  on the characterization of the title structure.
;
_vrf_PLAT881_DPMAlI2K            
;
PROBLEM: No Datum for _diffrn_reflns_av_R_equivalents ...     Please Do !
RESPONSE: The Rint value is of no meaning after handling twinning by using  CELL NOW subprogram in APEX3. But We believe that this has no effect on  the characterization of the title structure.
;
_vrf_PLAT911_DPMAlI2K            
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.595        826 Report
RESPONSE: These reflections are mising due to twinning by using CELL NOW subprogram in APEX3. But We believe that this has no effect on the characterization of the title structure.
;
# Added during the CSD deposition process: Sunday 12 February 2023 02:09 PM
# end Validation Reply Form

_audit_creation_date             2022-06-19
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C55 H69 Al I2 K N2'
_chemical_formula_sum            'C55 H69 Al I2 K N2'
_chemical_formula_weight         1078.00
_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 0.0137 0.0067 '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'
Al Al 0.1771 0.1873 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I 0.0030 5.4350 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.3778 0.8310 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 '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                   12.5089(11)
_cell_length_b                   14.5593(14)
_cell_length_c                   15.7688(16)
_cell_angle_alpha                71.708(4)
_cell_angle_beta                 85.718(4)
_cell_angle_gamma                77.831(3)
_cell_volume                     2665.3(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3415
_cell_measurement_temperature    120.00
_cell_measurement_theta_max      67.888
_cell_measurement_theta_min      4.043
_shelx_estimated_absorpt_T_max   0.458
_shelx_estimated_absorpt_T_min   0.345
_exptl_absorpt_coefficient_mu    7.107
_exptl_absorpt_correction_T_max  0.753310
_exptl_absorpt_correction_T_min  0.318737
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
 TWINABS-2012/1 (Bruker,2012) was used for absorption correction.
 
For component 1:
 wR2(int) was 0.1616 before and 0.0864 after correction.
 The Ratio of minimum to maximum transmission is 0.42.

Final HKLF 4 output contains 123216 reflections, Rint = 0.1270
 (76710 with I > 3sig(I), Rint = 0.1202)
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.343
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1102
# end Validation Reply Form
_exptl_crystal_mounting_method   
'The title complex was mounted in a sealed capillary.'
_exptl_crystal_recrystallization_method 
'The crystals were growth by means of evaporation of a mixture of n-hexane and toluene at RT.'
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.13
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.0534
_diffrn_reflns_Laue_measured_fraction_full 0.912
_diffrn_reflns_Laue_measured_fraction_max 0.912
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            8591
_diffrn_reflns_point_group_measured_fraction_full 0.912
_diffrn_reflns_point_group_measured_fraction_max 0.912
_diffrn_reflns_theta_full        52.981
_diffrn_reflns_theta_max         52.981
_diffrn_reflns_theta_min         2.568
_diffrn_ambient_temperature      120.00
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.912
_diffrn_measured_fraction_theta_max 0.912
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_current           3.57
_diffrn_source_power             0.2494002
_diffrn_source_target            Mo
_diffrn_source_voltage           69.86
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7798
_reflns_number_total             8591
_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 V8.38A (Bruker, 2018)'
_computing_data_collection       'Bruker SMART APEX II diffractrometer'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.219
_refine_diff_density_min         -1.019
_refine_diff_density_rms         0.116
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     725
_refine_ls_number_reflns         8591
_refine_ls_number_restraints     1056
_refine_ls_R_factor_all          0.0488
_refine_ls_R_factor_gt           0.0433
_refine_ls_restrained_S_all      1.001
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0514P)²+6.3036P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1090
_refine_ls_wR_factor_ref         0.1126
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C55A-C49A = C55-C49
 1.5 with sigma of 0.01
 C55A-C50A \\sim C55A-C54A
 with sigma of 0.02
 C55-C50 \\sim C55-C54
 with sigma of 0.02
3. Restrained planarity
 C49, C53, C55, C50, C54, C51, C52
 with sigma of 0.1
 C49A, C52A, C54A, C55A, C53A, C50A, C51A
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
C49 \\sim C55A \\sim C53A \\sim C50 \\sim C51A \\sim C51 \\sim C49A \\sim C52
\\sim C50A \\sim C53 \\sim C52A \\sim C54 \\sim C54A \\sim C55: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C34 \\sim C35 \\sim C36 \\sim C37 \\sim C38 \\sim C39 \\sim C40 \\sim C41 \\sim
C42 \\sim C43 \\sim C44 \\sim C45 \\sim C46 \\sim C47 \\sim C34A \\sim C35A
\\sim C36A \\sim C37A \\sim C38A \\sim C39A \\sim C40A \\sim C41A \\sim C42A
\\sim C43A \\sim C44A \\sim C45A \\sim C46A \\sim C47A \\sim C48 \\sim C48A:
within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
Uanis(C45A) \\sim Ueq: with sigma of 0.003 and sigma for terminal atoms of 0.006
5. Rigid body (RIGU) restrains
 C49, C53, C55, C50, C54, C51, C52, K1
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C49A, C52A, C54A, C55A, C53A, C50A, C51A, K1
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C9, C34, C35, C36, C37, C38, C39, C40, C41, C42, C43, C44, C45, C46, C47, C48
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C9, C34A, C35A, C36A, C37A, C38A, C39A, C40A, C41A, C42A, C43A, C44A, C45A,
 C46A, C47A, C48A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
6. Others
 Sof(C49A)=Sof(C50A)=Sof(H50A)=Sof(C51A)=Sof(H51A)=Sof(C52A)=Sof(H52A)=
 Sof(C53A)=Sof(H53A)=Sof(C54A)=Sof(H54A)=Sof(C55A)=Sof(H55D)=Sof(H55E)=
 Sof(H55F)=1-FVAR(1)
 Sof(C49)=Sof(C50)=Sof(H50)=Sof(C51)=Sof(H51)=Sof(C52)=Sof(H52)=Sof(C53)=
 Sof(H53)=Sof(C54)=Sof(H54)=Sof(C55)=Sof(H55A)=Sof(H55B)=Sof(H55C)=FVAR(1)
 Sof(C34A)=Sof(C35A)=Sof(C36A)=Sof(H36A)=Sof(C37A)=Sof(C38A)=Sof(H38A)=
 Sof(C39A)=Sof(C40A)=Sof(H40A)=Sof(C41A)=Sof(H41D)=Sof(H41E)=Sof(H41F)=
 Sof(C42A)=Sof(H42D)=Sof(H42E)=Sof(H42F)=Sof(C43A)=Sof(H43A)=Sof(C44A)=
 Sof(H44D)=Sof(H44E)=Sof(H44F)=Sof(C45A)=Sof(H45D)=Sof(H45E)=Sof(H45F)=
 Sof(C46A)=Sof(H46A)=Sof(C47A)=Sof(H47D)=Sof(H47E)=Sof(H47F)=Sof(C48A)=
 Sof(H48D)=Sof(H48E)=Sof(H48F)=1-FVAR(2)
 Sof(C34)=Sof(C35)=Sof(C36)=Sof(H36)=Sof(C37)=Sof(C38)=Sof(H38)=Sof(C39)=
 Sof(C40)=Sof(H40)=Sof(C41)=Sof(H41A)=Sof(H41B)=Sof(H41C)=Sof(C42)=Sof(H42A)=
 Sof(H42B)=Sof(H42C)=Sof(C43)=Sof(H43)=Sof(C44)=Sof(H44A)=Sof(H44B)=Sof(H44C)=
 Sof(C45)=Sof(H45A)=Sof(H45B)=Sof(H45C)=Sof(C46)=Sof(H46)=Sof(C47)=Sof(H47A)=
 Sof(H47B)=Sof(H47C)=Sof(C48)=Sof(H48A)=Sof(H48B)=Sof(H48C)=FVAR(2)
7.a Ternary CH refined with riding coordinates:
 C16(H16), C19(H19), C22(H22), C40(H40), C43(H43), C46(H46), C40A(H40A),
 C43A(H43A), C46A(H46A)
7.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C7(H7), C8(H8), C12(H12), C14(H14), C27(H27), C29(H29),
 C36(H36), C38(H38), C50(H50), C51(H51), C52(H52), C53(H53), C54(H54),
 C50A(H50A), C51A(H51A), C52A(H52A), C53A(H53A), C54A(H54A), C36A(H36A),
 C38A(H38A)
7.c Fitted hexagon refined as free rotating group:
 C34(C35,C36,C37,C38,C39), C49(C50,C51,C52,C53,C54), C49A(C50A,C51A,C52A,C53A,
 C54A), C34A(C35A,C36A,C37A,C38A,C39A)
7.d Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C20(H20A,H20B,H20C), C21(H21A,H21B,
 H21C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C31(H31A,H31B,H31C), C32(H32A,
 H32B,H32C), C33(H33A,H33B,H33C), C41(H41A,H41B,H41C), C42(H42A,H42B,H42C),
 C44(H44A,H44B,H44C), C45(H45A,H45B,H45C), C47(H47A,H47B,H47C), C48(H48A,H48B,
 H48C), C55(H55A,H55B,H55C), C55A(H55D,H55E,H55F), C41A(H41D,H41E,H41F),
 C42A(H42D,H42E,H42F), C44A(H44D,H44E,H44F), C45A(H45D,H45E,H45F), C47A(H47D,
 H47E,H47F), C48A(H48D,H48E,H48F)
;
_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
I1 I 0.51568(2) 0.74030(2) 0.81145(2) 0.03066(10) Uani 1 1 d . . . . .
I2 I 0.70158(2) 0.88725(2) 0.60934(2) 0.03160(10) Uani 1 1 d . . . . .
K1 K 0.49044(9) 0.53073(8) 0.76530(8) 0.0428(3) Uani 1 1 d . . . . .
Al1 Al 0.70082(9) 0.72397(8) 0.72365(7) 0.0211(2) Uani 1 1 d . . . . .
N1 N 0.7073(3) 0.6128(2) 0.6874(2) 0.0224(7) Uani 1 1 d . . . . .
N2 N 0.8083(3) 0.6744(2) 0.8093(2) 0.0215(7) Uani 1 1 d . . . . .
C1 C 0.6694(3) 0.5998(3) 0.6121(3) 0.0247(9) Uani 1 1 d . . . . .
C2 C 0.6736(4) 0.5003(3) 0.6268(3) 0.0304(10) Uani 1 1 d . . . . .
H2 H 0.651960 0.471714 0.585985 0.037 Uiso 1 1 calc R U . . .
C3 C 0.7157(3) 0.4485(3) 0.7133(3) 0.0280(9) Uani 1 1 d . . . . .
H3 H 0.727193 0.379149 0.741275 0.034 Uiso 1 1 calc R U . . .
C4 C 0.7373(3) 0.5187(3) 0.7499(3) 0.0237(9) Uani 1 1 d . . . . .
C5 C 0.7851(3) 0.5016(3) 0.8341(3) 0.0219(8) Uani 1 1 d . . . . .
C6 C 0.8222(3) 0.5739(3) 0.8603(3) 0.0207(8) Uani 1 1 d . . . . .
C7 C 0.8828(3) 0.5591(3) 0.9364(3) 0.0263(9) Uani 1 1 d . . . . .
H7 H 0.903223 0.498688 0.982686 0.032 Uiso 1 1 calc R U . . .
C8 C 0.9079(3) 0.6504(3) 0.9313(3) 0.0285(9) Uani 1 1 d . . . . .
H8 H 0.949009 0.662582 0.973482 0.034 Uiso 1 1 calc R U . . .
C9 C 0.8620(3) 0.7195(3) 0.8540(3) 0.0254(9) Uani 1 1 d . . . . .
C10 C 0.6522(3) 0.6822(3) 0.5266(3) 0.0268(9) Uani 1 1 d . . . . .
C11 C 0.7445(4) 0.6984(3) 0.4714(3) 0.0284(9) Uani 1 1 d . . . . .
C12 C 0.7327(4) 0.7817(3) 0.3955(3) 0.0319(10) Uani 1 1 d . . . . .
H12 H 0.794546 0.793189 0.357790 0.038 Uiso 1 1 calc R U . . .
C13 C 0.6344(4) 0.8478(3) 0.3734(3) 0.0347(10) Uani 1 1 d . . . . .
C14 C 0.5434(4) 0.8272(3) 0.4266(3) 0.0324(10) Uani 1 1 d . . . . .
H14 H 0.474433 0.869889 0.410484 0.039 Uiso 1 1 calc R U . . .
C15 C 0.5507(4) 0.7456(3) 0.5029(3) 0.0297(9) Uani 1 1 d . . . . .
C16 C 0.8564(4) 0.6315(3) 0.4930(3) 0.0328(10) Uani 1 1 d . . . . .
H16 H 0.847942 0.574458 0.546657 0.039 Uiso 1 1 calc R U . . .
C17 C 0.9364(4) 0.6857(4) 0.5168(4) 0.0465(13) Uani 1 1 d . . . . .
H17A H 0.947545 0.741355 0.464852 0.070 Uiso 1 1 calc R U . . .
H17B H 1.006569 0.640224 0.534229 0.070 Uiso 1 1 calc R U . . .
H17C H 0.906503 0.710302 0.566585 0.070 Uiso 1 1 calc R U . . .
C18 C 0.8987(5) 0.5907(4) 0.4163(3) 0.0526(15) Uani 1 1 d . . . . .
H18A H 0.851941 0.546996 0.410103 0.079 Uiso 1 1 calc R U . . .
H18B H 0.973790 0.553465 0.428583 0.079 Uiso 1 1 calc R U . . .
H18C H 0.897545 0.645362 0.360699 0.079 Uiso 1 1 calc R U . . .
C19 C 0.6280(4) 0.9423(4) 0.2958(3) 0.0418(12) Uani 1 1 d . . . . .
H19 H 0.552220 0.982269 0.294184 0.050 Uiso 1 1 calc R U . . .
C20 C 0.7085(6) 1.0039(4) 0.3073(4) 0.0619(17) Uani 1 1 d . . . . .
H20A H 0.697472 1.013812 0.366243 0.093 Uiso 1 1 calc R U . . .
H20B H 0.695720 1.068070 0.260838 0.093 Uiso 1 1 calc R U . . .
H20C H 0.783635 0.969064 0.302182 0.093 Uiso 1 1 calc R U . . .
C21 C 0.6512(4) 0.9211(4) 0.2066(3) 0.0446(12) Uani 1 1 d . . . . .
H21A H 0.724928 0.881117 0.207201 0.067 Uiso 1 1 calc R U . . .
H21B H 0.646164 0.983485 0.158178 0.067 Uiso 1 1 calc R U . . .
H21C H 0.597513 0.885059 0.197280 0.067 Uiso 1 1 calc R U . . .
C22 C 0.4504(4) 0.7270(4) 0.5626(3) 0.0370(11) Uani 1 1 d . . . . .
H22 H 0.476605 0.696763 0.625515 0.044 Uiso 1 1 calc R U . . .
C23 C 0.3964(4) 0.6521(4) 0.5401(4) 0.0517(14) Uani 1 1 d . . . . .
H23A H 0.333677 0.639717 0.580124 0.078 Uiso 1 1 calc R U . . .
H23B H 0.449529 0.590220 0.547708 0.078 Uiso 1 1 calc R U . . .
H23C H 0.371436 0.678692 0.478071 0.078 Uiso 1 1 calc R U . . .
C24 C 0.3669(4) 0.8206(4) 0.5591(4) 0.0471(13) Uani 1 1 d . . . . .
H24A H 0.331772 0.847184 0.500531 0.071 Uiso 1 1 calc R U . . .
H24B H 0.403703 0.869580 0.568739 0.071 Uiso 1 1 calc R U . . .
H24C H 0.311341 0.805407 0.605842 0.071 Uiso 1 1 calc R U . . .
C25 C 0.8103(3) 0.3978(3) 0.8942(3) 0.0223(8) Uani 1 1 d . . . . .
C26 C 0.7366(3) 0.3616(3) 0.9619(3) 0.0257(9) Uani 1 1 d . . . . .
C27 C 0.7600(4) 0.2636(3) 1.0145(3) 0.0308(10) Uani 1 1 d . . . . .
H27 H 0.709523 0.240008 1.060100 0.037 Uiso 1 1 calc R U . . .
C28 C 0.8539(4) 0.1993(3) 1.0031(3) 0.0299(9) Uani 1 1 d . . . . .
C29 C 0.9281(3) 0.2371(3) 0.9363(3) 0.0292(9) Uani 1 1 d . . . . .
H29 H 0.993877 0.194538 0.927546 0.035 Uiso 1 1 calc R U . . .
C30 C 0.9080(3) 0.3344(3) 0.8831(3) 0.0243(9) Uani 1 1 d . . . . .
C31 C 0.6345(4) 0.4296(4) 0.9801(3) 0.0425(12) Uani 1 1 d . . . . .
H31A H 0.637634 0.434365 1.040459 0.064 Uiso 1 1 calc R U . . .
H31B H 0.570079 0.403225 0.975246 0.064 Uiso 1 1 calc R U . . .
H31C H 0.629575 0.495247 0.936431 0.064 Uiso 1 1 calc R U . . .
C32 C 0.8800(4) 0.0928(3) 1.0607(4) 0.0448(12) Uani 1 1 d . . . . .
H32A H 0.944520 0.082149 1.096847 0.067 Uiso 1 1 calc R U . . .
H32B H 0.894951 0.049770 1.022470 0.067 Uiso 1 1 calc R U . . .
H32C H 0.817611 0.077260 1.100075 0.067 Uiso 1 1 calc R U . . .
C33 C 0.9922(4) 0.3737(3) 0.8146(3) 0.0381(11) Uani 1 1 d . . . . .
H33A H 0.961346 0.394974 0.754611 0.057 Uiso 1 1 calc R U . . .
H33B H 1.057309 0.321507 0.818426 0.057 Uiso 1 1 calc R U . . .
H33C H 1.012547 0.429838 0.826535 0.057 Uiso 1 1 calc R U . . .
C34 C 0.8644(5) 0.8277(2) 0.8227(4) 0.0255(14) Uani 0.779(8) 1 d G U P A 1
C35 C 0.7954(4) 0.8918(3) 0.8616(4) 0.0270(13) Uani 0.779(8) 1 d G U P A 1
C36 C 0.8006(4) 0.9912(3) 0.8345(4) 0.0289(13) Uani 0.779(8) 1 d G U P A 1
H36 H 0.753456 1.035005 0.861156 0.035 Uiso 0.779(8) 1 calc R U P A 1
C37 C 0.8749(4) 1.0267(2) 0.7686(3) 0.0286(13) Uani 0.779(8) 1 d G U P A 1
C38 C 0.9439(4) 0.9627(3) 0.7296(3) 0.0277(13) Uani 0.779(8) 1 d G U P A 1
H38 H 0.994601 0.986914 0.684517 0.033 Uiso 0.779(8) 1 calc R U P A 1
C39 C 0.9387(5) 0.8632(3) 0.7567(4) 0.0282(13) Uani 0.779(8) 1 d G U P A 1
C40 C 0.7120(6) 0.8566(5) 0.9341(5) 0.0322(15) Uani 0.779(8) 1 d . U P A 1
H40 H 0.700968 0.791761 0.930847 0.039 Uiso 0.779(8) 1 calc R U P A 1
C41 C 0.6000(7) 0.9261(7) 0.9219(7) 0.051(2) Uani 0.779(8) 1 d . U P A 1
H41A H 0.605841 0.987238 0.933335 0.076 Uiso 0.779(8) 1 calc R U P A 1
H41B H 0.547340 0.894124 0.963823 0.076 Uiso 0.779(8) 1 calc R U P A 1
H41C H 0.575266 0.941459 0.860548 0.076 Uiso 0.779(8) 1 calc R U P A 1
C42 C 0.7589(9) 0.8381(7) 1.0263(5) 0.044(2) Uani 0.779(8) 1 d . U P A 1
H42A H 0.824020 0.785205 1.036092 0.065 Uiso 0.779(8) 1 calc R U P A 1
H42B H 0.703855 0.818639 1.072346 0.065 Uiso 0.779(8) 1 calc R U P A 1
H42C H 0.778737 0.898575 1.029335 0.065 Uiso 0.779(8) 1 calc R U P A 1
C43 C 0.8787(5) 1.1367(4) 0.7382(4) 0.0357(14) Uani 0.779(8) 1 d . U P A 1
H43 H 0.835560 1.164577 0.783557 0.043 Uiso 0.779(8) 1 calc R U P A 1
C44 C 0.9791(10) 1.1590(10) 0.7352(10) 0.067(3) Uani 0.779(8) 1 d . U P A 1
H44A H 1.013965 1.126794 0.793529 0.101 Uiso 0.779(8) 1 calc R U P A 1
H44B H 0.971699 1.230685 0.720186 0.101 Uiso 0.779(8) 1 calc R U P A 1
H44C H 1.024096 1.135782 0.689586 0.101 Uiso 0.779(8) 1 calc R U P A 1
C45 C 0.8194(10) 1.1897(7) 0.6499(6) 0.052(3) Uani 0.779(8) 1 d . U P A 1
H45A H 0.854237 1.160561 0.604025 0.078 Uiso 0.779(8) 1 calc R U P A 1
H45B H 0.823150 1.259850 0.631554 0.078 Uiso 0.779(8) 1 calc R U P A 1
H45C H 0.742705 1.182910 0.657218 0.078 Uiso 0.779(8) 1 calc R U P A 1
C46 C 1.0181(7) 0.7930(6) 0.7136(7) 0.0334(17) Uani 0.779(8) 1 d . U P A 1
H46 H 0.981107 0.737953 0.715065 0.040 Uiso 0.779(8) 1 calc R U P A 1
C47 C 1.1282(12) 0.7454(10) 0.7671(7) 0.046(3) Uani 0.779(8) 1 d . U P A 1
H47A H 1.170611 0.796572 0.761192 0.069 Uiso 0.779(8) 1 calc R U P A 1
H47B H 1.170903 0.694405 0.742968 0.069 Uiso 0.779(8) 1 calc R U P A 1
H47C H 1.111529 0.715689 0.830274 0.069 Uiso 0.779(8) 1 calc R U P A 1
C48 C 1.0479(7) 0.8408(6) 0.6167(5) 0.0421(18) Uani 0.779(8) 1 d . U P A 1
H48A H 0.981048 0.875170 0.582600 0.063 Uiso 0.779(8) 1 calc R U P A 1
H48B H 1.087575 0.789832 0.591180 0.063 Uiso 0.779(8) 1 calc R U P A 1
H48C H 1.094314 0.888203 0.613779 0.063 Uiso 0.779(8) 1 calc R U P A 1
C49 C 0.4667(5) 0.3061(5) 0.7997(6) 0.060(2) Uani 0.535(7) 1 d DG U P B 1
C50 C 0.3831(7) 0.3572(6) 0.7392(5) 0.057(2) Uani 0.535(7) 1 d DG U P B 1
H50 H 0.388306 0.351921 0.680402 0.068 Uiso 0.535(7) 1 calc R U P B 1
C51 C 0.2919(6) 0.4160(6) 0.7647(6) 0.057(2) Uani 0.535(7) 1 d G U P B 1
H51 H 0.234723 0.450847 0.723357 0.068 Uiso 0.535(7) 1 calc R U P B 1
C52 C 0.2842(6) 0.4237(6) 0.8507(6) 0.058(2) Uani 0.535(7) 1 d G U P B 1
H52 H 0.221896 0.463819 0.868121 0.069 Uiso 0.535(7) 1 calc R U P B 1
C53 C 0.3679(8) 0.3726(7) 0.9112(5) 0.058(2) Uani 0.535(7) 1 d G U P B 1
H53 H 0.362651 0.377865 0.969931 0.070 Uiso 0.535(7) 1 calc R U P B 1
C54 C 0.4591(6) 0.3138(5) 0.8856(5) 0.060(2) Uani 0.535(7) 1 d DG U P B 1
H54 H 0.516235 0.278939 0.926978 0.072 Uiso 0.535(7) 1 calc R U P B 1
C55 C 0.5640(8) 0.2428(8) 0.7685(10) 0.084(3) Uani 0.535(7) 1 d D U P B 1
H55A H 0.542060 0.184584 0.762018 0.126 Uiso 0.535(7) 1 calc R U P B 1
H55B H 0.622549 0.221693 0.812584 0.126 Uiso 0.535(7) 1 calc R U P B 1
H55C H 0.590344 0.281034 0.710872 0.126 Uiso 0.535(7) 1 calc R U P B 1
C49A C 0.4640(6) 0.3052(6) 0.8350(7) 0.060(2) Uani 0.465(7) 1 d DG U P B 2
C50A C 0.4440(7) 0.3329(6) 0.7440(6) 0.058(2) Uani 0.465(7) 1 d DG U P B 2
H50A H 0.493596 0.304240 0.706369 0.070 Uiso 0.465(7) 1 calc R U P B 2
C51A C 0.3514(8) 0.4025(7) 0.7081(6) 0.058(2) Uani 0.465(7) 1 d G U P B 2
H51A H 0.337733 0.421412 0.645868 0.069 Uiso 0.465(7) 1 calc R U P B 2
C52A C 0.2788(7) 0.4444(7) 0.7631(7) 0.058(2) Uani 0.465(7) 1 d G U P B 2
H52A H 0.215520 0.491970 0.738560 0.069 Uiso 0.465(7) 1 calc R U P B 2
C53A C 0.2988(8) 0.4167(8) 0.8541(7) 0.060(2) Uani 0.465(7) 1 d G U P B 2
H53A H 0.249168 0.445357 0.891753 0.072 Uiso 0.465(7) 1 calc R U P B 2
C54A C 0.3914(9) 0.3471(8) 0.8901(5) 0.062(2) Uani 0.465(7) 1 d DG U P B 2
H54A H 0.405031 0.328185 0.952256 0.074 Uiso 0.465(7) 1 calc R U P B 2
C55A C 0.5638(10) 0.2294(8) 0.8723(11) 0.085(4) Uani 0.465(7) 1 d D U P B 2
H55D H 0.573170 0.176134 0.845200 0.127 Uiso 0.465(7) 1 calc R U P B 2
H55E H 0.555524 0.202435 0.937115 0.127 Uiso 0.465(7) 1 calc R U P B 2
H55F H 0.628192 0.260221 0.858824 0.127 Uiso 0.465(7) 1 calc R U P B 2
C34A C 0.879(2) 0.8208(10) 0.8101(16) 0.027(3) Uani 0.221(8) 1 d G U P A 2
C35A C 0.8115(18) 0.8964(14) 0.8362(14) 0.029(3) Uani 0.221(8) 1 d G U P A 2
C36A C 0.8259(15) 0.9930(12) 0.7988(13) 0.029(3) Uani 0.221(8) 1 d G U P A 2
H36A H 0.779876 1.044695 0.816692 0.035 Uiso 0.221(8) 1 calc R U P A 2
C37A C 0.9078(15) 1.0142(10) 0.7353(13) 0.032(3) Uani 0.221(8) 1 d G U P A 2
C38A C 0.9752(14) 0.9386(13) 0.7092(12) 0.029(3) Uani 0.221(8) 1 d G U P A 2
H38A H 1.031126 0.953008 0.665833 0.035 Uiso 0.221(8) 1 calc R U P A 2
C39A C 0.9607(18) 0.8419(11) 0.7466(15) 0.024(2) Uani 0.221(8) 1 d G U P A 2
C40A C 0.725(3) 0.877(2) 0.9007(19) 0.033(3) Uani 0.221(8) 1 d . U P A 2
H40A H 0.711503 0.811218 0.902740 0.040 Uiso 0.221(8) 1 calc R U P A 2
C41A C 0.613(3) 0.949(2) 0.882(2) 0.043(5) Uani 0.221(8) 1 d . U P A 2
H41D H 0.623157 1.016184 0.873767 0.065 Uiso 0.221(8) 1 calc R U P A 2
H41E H 0.563330 0.929508 0.931807 0.065 Uiso 0.221(8) 1 calc R U P A 2
H41F H 0.582801 0.946744 0.826957 0.065 Uiso 0.221(8) 1 calc R U P A 2
C42A C 0.756(3) 0.867(3) 0.997(2) 0.044(6) Uani 0.221(8) 1 d . U P A 2
H42D H 0.817290 0.811572 1.017799 0.066 Uiso 0.221(8) 1 calc R U P A 2
H42E H 0.692604 0.855129 1.037133 0.066 Uiso 0.221(8) 1 calc R U P A 2
H42F H 0.776308 0.927997 0.998377 0.066 Uiso 0.221(8) 1 calc R U P A 2
C43A C 0.921(2) 1.1225(15) 0.6908(17) 0.037(3) Uani 0.221(8) 1 d . U P A 2
H43A H 0.972278 1.105666 0.643571 0.044 Uiso 0.221(8) 1 calc R U P A 2
C44A C 1.014(3) 1.147(3) 0.739(3) 0.032(5) Uani 0.221(8) 1 d . U P A 2
H44D H 1.001019 1.126423 0.803670 0.048 Uiso 0.221(8) 1 calc R U P A 2
H44E H 1.012401 1.218046 0.717445 0.048 Uiso 0.221(8) 1 calc R U P A 2
H44F H 1.085505 1.111316 0.725533 0.048 Uiso 0.221(8) 1 calc R U P A 2
C45A C 0.830(3) 1.177(3) 0.626(2) 0.040(6) Uani 0.221(8) 1 d . U P A 2
H45D H 0.832760 1.145155 0.579336 0.061 Uiso 0.221(8) 1 calc R U P A 2
H45E H 0.838594 1.245469 0.598751 0.061 Uiso 0.221(8) 1 calc R U P A 2
H45F H 0.759784 1.175653 0.657665 0.061 Uiso 0.221(8) 1 calc R U P A 2
C46A C 1.036(3) 0.764(2) 0.722(3) 0.032(3) Uani 0.221(8) 1 d . U P A 2
H46A H 0.994429 0.709722 0.731457 0.038 Uiso 0.221(8) 1 calc R U P A 2
C47A C 1.116(4) 0.728(4) 0.788(3) 0.036(6) Uani 0.221(8) 1 d . U P A 2
H47D H 1.144415 0.782974 0.794913 0.054 Uiso 0.221(8) 1 calc R U P A 2
H47E H 1.176179 0.681937 0.770312 0.054 Uiso 0.221(8) 1 calc R U P A 2
H47F H 1.084570 0.693355 0.844783 0.054 Uiso 0.221(8) 1 calc R U P A 2
C48A C 1.071(3) 0.793(2) 0.620(2) 0.042(5) Uani 0.221(8) 1 d . U P A 2
H48D H 1.008222 0.834311 0.583526 0.062 Uiso 0.221(8) 1 calc R U P A 2
H48E H 1.095385 0.732597 0.602549 0.062 Uiso 0.221(8) 1 calc R U P A 2
H48F H 1.130620 0.828930 0.610751 0.062 Uiso 0.221(8) 1 calc R 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
I1 K1 3.4313(11) . ?
I1 Al1 2.6139(12) . ?
I2 Al1 2.4935(11) . ?
K1 N1 3.200(3) . ?
K1 C2 3.106(5) . ?
K1 C3 2.983(5) . ?
K1 C4 3.051(4) . ?
K1 C49 3.217(6) . ?
K1 C54 3.221(8) . ?
K1 C49A 3.200(9) . ?
K1 C50A 3.176(8) . ?
K1 C51A 3.160(9) . ?
K1 C52A 3.168(11) . ?
K1 C53A 3.191(13) . ?
K1 C54A 3.207(11) . ?
Al1 N1 1.864(3) . ?
Al1 N2 1.845(3) . ?
N1 C1 1.391(5) . ?
N1 C4 1.406(5) . ?
N2 C6 1.412(5) . ?
N2 C9 1.388(5) . ?
C1 C2 1.384(6) . ?
C1 C10 1.490(6) . ?
C2 H2 0.9500 . ?
C2 C3 1.414(6) . ?
C3 H3 0.9500 . ?
C3 C4 1.401(6) . ?
C4 C5 1.425(5) . ?
C5 C6 1.414(5) . ?
C5 C25 1.493(5) . ?
C6 C7 1.402(5) . ?
C7 H7 0.9500 . ?
C7 C8 1.406(6) . ?
C8 H8 0.9500 . ?
C8 C9 1.385(6) . ?
C9 C34 1.502(5) . ?
C9 C34A 1.472(13) . ?
C10 C11 1.408(6) . ?
C10 C15 1.402(6) . ?
C11 C12 1.402(6) . ?
C11 C16 1.520(6) . ?
C12 H12 0.9500 . ?
C12 C13 1.383(6) . ?
C13 C14 1.390(7) . ?
C13 C19 1.519(6) . ?
C14 H14 0.9500 . ?
C14 C15 1.393(6) . ?
C15 C22 1.531(6) . ?
C16 H16 1.0000 . ?
C16 C17 1.529(7) . ?
C16 C18 1.524(7) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19 1.0000 . ?
C19 C20 1.537(8) . ?
C19 C21 1.526(7) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22 1.0000 . ?
C22 C23 1.536(7) . ?
C22 C24 1.521(7) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.404(6) . ?
C25 C30 1.403(6) . ?
C26 C27 1.388(6) . ?
C26 C31 1.511(6) . ?
C27 H27 0.9500 . ?
C27 C28 1.377(6) . ?
C28 C29 1.407(6) . ?
C28 C32 1.512(6) . ?
C29 H29 0.9500 . ?
C29 C30 1.381(6) . ?
C30 C33 1.517(6) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C35 1.3900 . ?
C34 C39 1.3900 . ?
C35 C36 1.3900 . ?
C35 C40 1.528(7) . ?
C36 H36 0.9500 . ?
C36 C37 1.3900 . ?
C37 C38 1.3900 . ?
C37 C43 1.532(6) . ?
C38 H38 0.9500 . ?
C38 C39 1.3900 . ?
C39 C46 1.550(9) . ?
C40 H40 1.0000 . ?
C40 C41 1.531(11) . ?
C40 C42 1.530(11) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43 1.0000 . ?
C43 C44 1.355(14) . ?
C43 C45 1.525(11) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46 1.0000 . ?
C46 C47 1.579(17) . ?
C46 C48 1.521(12) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 C50 1.3900 . ?
C49 C54 1.3900 . ?
C49 C55 1.515(8) . ?
C50 H50 0.9500 . ?
C50 C51 1.3900 . ?
C51 H51 0.9500 . ?
C51 C52 1.3900 . ?
C52 H52 0.9500 . ?
C52 C53 1.3900 . ?
C53 H53 0.9500 . ?
C53 C54 1.3900 . ?
C54 H54 0.9500 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C49A C50A 1.3900 . ?
C49A C54A 1.3900 . ?
C49A C55A 1.498(9) . ?
C50A H50A 0.9500 . ?
C50A C51A 1.3900 . ?
C51A H51A 0.9500 . ?
C51A C52A 1.3900 . ?
C52A H52A 0.9500 . ?
C52A C53A 1.3900 . ?
C53A H53A 0.9500 . ?
C53A C54A 1.3900 . ?
C54A H54A 0.9500 . ?
C55A H55D 0.9800 . ?
C55A H55E 0.9800 . ?
C55A H55F 0.9800 . ?
C34A C35A 1.3900 . ?
C34A C39A 1.3900 . ?
C35A C36A 1.3900 . ?
C35A C40A 1.43(3) . ?
C36A H36A 0.9500 . ?
C36A C37A 1.3900 . ?
C37A C38A 1.3900 . ?
C37A C43A 1.55(2) . ?
C38A H38A 0.9500 . ?
C38A C39A 1.3900 . ?
C39A C46A 1.45(3) . ?
C40A H40A 1.0000 . ?
C40A C41A 1.55(4) . ?
C40A C42A 1.55(4) . ?
C41A H41D 0.9800 . ?
C41A H41E 0.9800 . ?
C41A H41F 0.9800 . ?
C42A H42D 0.9800 . ?
C42A H42E 0.9800 . ?
C42A H42F 0.9800 . ?
C43A H43A 1.0000 . ?
C43A C44A 1.59(5) . ?
C43A C45A 1.50(5) . ?
C44A H44D 0.9800 . ?
C44A H44E 0.9800 . ?
C44A H44F 0.9800 . ?
C45A H45D 0.9800 . ?
C45A H45E 0.9800 . ?
C45A H45F 0.9800 . ?
C46A H46A 1.0000 . ?
C46A C47A 1.40(6) . ?
C46A C48A 1.59(5) . ?
C47A H47D 0.9800 . ?
C47A H47E 0.9800 . ?
C47A H47F 0.9800 . ?
C48A H48D 0.9800 . ?
C48A H48E 0.9800 . ?
C48A H48F 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
Al1 I1 K1 84.78(3) . . ?
N1 K1 C49 123.75(12) . . ?
N1 K1 C54 130.70(14) . . ?
N1 K1 C54A 146.23(19) . . ?
C2 K1 N1 41.96(10) . . ?
C2 K1 C49 88.03(14) . . ?
C2 K1 C54 106.50(17) . . ?
C2 K1 C49A 95.30(18) . . ?
C2 K1 C50A 81.84(16) . . ?
C2 K1 C51A 92.3(2) . . ?
C2 K1 C52A 117.2(2) . . ?
C2 K1 C53A 133.48(17) . . ?
C2 K1 C54A 120.32(19) . . ?
C3 K1 N1 43.05(10) . . ?
C3 K1 C2 26.76(11) . . ?
C3 K1 C4 26.82(11) . . ?
C3 K1 C49 80.77(13) . . ?
C3 K1 C54 90.79(16) . . ?
C3 K1 C49A 84.50(16) . . ?
C3 K1 C50A 81.77(16) . . ?
C3 K1 C51A 101.37(19) . . ?
C3 K1 C52A 125.70(18) . . ?
C3 K1 C53A 128.73(17) . . ?
C3 K1 C54A 106.65(19) . . ?
C4 K1 N1 25.86(9) . . ?
C4 K1 C2 43.12(11) . . ?
C4 K1 C49 103.22(13) . . ?
C4 K1 C54 105.22(15) . . ?
C4 K1 C49A 104.18(16) . . ?
C4 K1 C50A 107.36(16) . . ?
C4 K1 C51A 128.19(19) . . ?
C4 K1 C52A 151.95(17) . . ?
C4 K1 C53A 145.55(19) . . ?
C4 K1 C54A 120.46(19) . . ?
C49 K1 C54 24.9 . . ?
C49A K1 N1 127.26(16) . . ?
C49A K1 C54A 25.06(7) . . ?
C50A K1 N1 122.27(15) . . ?
C50A K1 C49A 25.18(6) . . ?
C50A K1 C53A 51.77(11) . . ?
C50A K1 C54A 44.31(10) . . ?
C51A K1 N1 133.70(19) . . ?
C51A K1 C49A 44.48(9) . . ?
C51A K1 C50A 25.34(7) . . ?
C51A K1 C52A 25.38(8) . . ?
C51A K1 C53A 44.55(13) . . ?
C51A K1 C54A 51.77(12) . . ?
C52A K1 N1 156.8(2) . . ?
C52A K1 C49A 51.77(11) . . ?
C52A K1 C50A 44.60(10) . . ?
C52A K1 C53A 25.25(9) . . ?
C52A K1 C54A 44.38(13) . . ?
C53A K1 N1 171.18(17) . . ?
C53A K1 C49A 44.26(12) . . ?
C53A K1 C54A 25.09(9) . . ?
I2 Al1 I1 106.96(4) . . ?
N1 Al1 I1 104.36(11) . . ?
N1 Al1 I2 119.70(11) . . ?
N2 Al1 I1 105.70(11) . . ?
N2 Al1 I2 118.98(11) . . ?
N2 Al1 N1 99.56(14) . . ?
Al1 N1 K1 105.87(14) . . ?
C1 N1 K1 79.0(2) . . ?
C1 N1 Al1 132.6(3) . . ?
C1 N1 C4 107.4(3) . . ?
C4 N1 K1 71.1(2) . . ?
C4 N1 Al1 118.9(3) . . ?
C6 N2 Al1 118.2(2) . . ?
C9 N2 Al1 132.3(3) . . ?
C9 N2 C6 106.9(3) . . ?
N1 C1 K1 76.0(2) . . ?
N1 C1 C10 120.9(3) . . ?
C2 C1 K1 72.1(3) . . ?
C2 C1 N1 109.1(4) . . ?
C2 C1 C10 128.8(4) . . ?
C10 C1 K1 128.1(3) . . ?
K1 C2 H2 112.0 . . ?
C1 C2 K1 82.8(3) . . ?
C1 C2 H2 126.0 . . ?
C1 C2 C3 108.1(4) . . ?
C3 C2 K1 71.8(3) . . ?
C3 C2 H2 126.0 . . ?
K1 C3 H3 106.3 . . ?
C2 C3 K1 81.5(3) . . ?
C2 C3 H3 126.5 . . ?
C4 C3 K1 79.3(2) . . ?
C4 C3 C2 107.0(4) . . ?
C4 C3 H3 126.5 . . ?
N1 C4 K1 83.0(2) . . ?
N1 C4 C5 123.8(4) . . ?
C3 C4 K1 73.9(2) . . ?
C3 C4 N1 108.4(3) . . ?
C3 C4 C5 127.7(4) . . ?
C5 C4 K1 112.0(3) . . ?
C4 C5 C25 117.6(3) . . ?
C6 C5 C4 124.5(3) . . ?
C6 C5 C25 117.4(3) . . ?
N2 C6 C5 124.2(3) . . ?
C7 C6 N2 108.4(3) . . ?
C7 C6 C5 127.3(4) . . ?
C6 C7 H7 126.4 . . ?
C6 C7 C8 107.2(4) . . ?
C8 C7 H7 126.4 . . ?
C7 C8 H8 126.0 . . ?
C9 C8 C7 108.0(4) . . ?
C9 C8 H8 126.0 . . ?
N2 C9 C34 123.7(4) . . ?
N2 C9 C34A 120.0(12) . . ?
C8 C9 N2 109.5(3) . . ?
C8 C9 C34 126.8(4) . . ?
C8 C9 C34A 129.7(12) . . ?
C11 C10 C1 117.2(4) . . ?
C15 C10 C1 122.6(4) . . ?
C15 C10 C11 120.1(4) . . ?
C10 C11 C16 122.6(4) . . ?
C12 C11 C10 118.2(4) . . ?
C12 C11 C16 119.2(4) . . ?
C11 C12 H12 118.8 . . ?
C13 C12 C11 122.4(4) . . ?
C13 C12 H12 118.8 . . ?
C12 C13 C14 118.1(4) . . ?
C12 C13 C19 120.6(4) . . ?
C14 C13 C19 121.3(4) . . ?
C13 C14 H14 119.2 . . ?
C13 C14 C15 121.7(4) . . ?
C15 C14 H14 119.2 . . ?
C10 C15 C22 119.9(4) . . ?
C14 C15 C10 119.3(4) . . ?
C14 C15 C22 120.7(4) . . ?
C11 C16 H16 107.7 . . ?
C11 C16 C17 110.7(4) . . ?
C11 C16 C18 110.6(4) . . ?
C17 C16 H16 107.7 . . ?
C18 C16 H16 107.7 . . ?
C18 C16 C17 112.1(4) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C13 C19 H19 108.2 . . ?
C13 C19 C20 111.3(4) . . ?
C13 C19 C21 111.7(4) . . ?
C20 C19 H19 108.2 . . ?
C21 C19 H19 108.2 . . ?
C21 C19 C20 109.0(4) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C15 C22 H22 107.3 . . ?
C15 C22 C23 110.7(4) . . ?
C23 C22 H22 107.3 . . ?
C24 C22 C15 113.5(4) . . ?
C24 C22 H22 107.3 . . ?
C24 C22 C23 110.5(4) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 C5 120.8(4) . . ?
C30 C25 C5 120.2(3) . . ?
C30 C25 C26 119.0(4) . . ?
C25 C26 C31 120.4(4) . . ?
C27 C26 C25 119.6(4) . . ?
C27 C26 C31 119.9(4) . . ?
C26 C27 H27 118.8 . . ?
C28 C27 C26 122.4(4) . . ?
C28 C27 H27 118.8 . . ?
C27 C28 C29 117.4(4) . . ?
C27 C28 C32 122.6(4) . . ?
C29 C28 C32 120.1(4) . . ?
C28 C29 H29 119.1 . . ?
C30 C29 C28 121.9(4) . . ?
C30 C29 H29 119.1 . . ?
C25 C30 C33 119.9(4) . . ?
C29 C30 C25 119.7(4) . . ?
C29 C30 C33 120.3(4) . . ?
C26 C31 H31A 109.5 . . ?
C26 C31 H31B 109.5 . . ?
C26 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C28 C32 H32A 109.5 . . ?
C28 C32 H32B 109.5 . . ?
C28 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C30 C33 H33A 109.5 . . ?
C30 C33 H33B 109.5 . . ?
C30 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C35 C34 C9 120.2(3) . . ?
C35 C34 C39 120.0 . . ?
C39 C34 C9 119.7(3) . . ?
C34 C35 C36 120.0 . . ?
C34 C35 C40 122.1(4) . . ?
C36 C35 C40 117.9(4) . . ?
C35 C36 H36 120.0 . . ?
C37 C36 C35 120.0 . . ?
C37 C36 H36 120.0 . . ?
C36 C37 C38 120.0 . . ?
C36 C37 C43 119.6(4) . . ?
C38 C37 C43 120.4(4) . . ?
C37 C38 H38 120.0 . . ?
C39 C38 C37 120.0 . . ?
C39 C38 H38 120.0 . . ?
C34 C39 C46 121.0(4) . . ?
C38 C39 C34 120.0 . . ?
C38 C39 C46 119.0(4) . . ?
C35 C40 H40 107.2 . . ?
C35 C40 C41 113.7(6) . . ?
C35 C40 C42 109.8(6) . . ?
C41 C40 H40 107.2 . . ?
C42 C40 H40 107.2 . . ?
C42 C40 C41 111.3(7) . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
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 . . ?
C37 C43 H43 106.0 . . ?
C44 C43 C37 116.1(7) . . ?
C44 C43 H43 106.0 . . ?
C44 C43 C45 111.1(9) . . ?
C45 C43 C37 110.8(6) . . ?
C45 C43 H43 106.0 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C39 C46 H46 107.4 . . ?
C39 C46 C47 112.4(9) . . ?
C47 C46 H46 107.4 . . ?
C48 C46 C39 114.4(6) . . ?
C48 C46 H46 107.4 . . ?
C48 C46 C47 107.6(7) . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C46 C48 H48A 109.5 . . ?
C46 C48 H48B 109.5 . . ?
C46 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C50 C49 K1 78.7(3) . . ?
C50 C49 C54 120.0 . . ?
C50 C49 C55 117.8(6) . . ?
C54 C49 K1 77.7(3) . . ?
C54 C49 C55 122.2(6) . . ?
C55 C49 K1 114.4(4) . . ?
K1 C50 H50 115.2 . . ?
C49 C50 K1 76.5(3) . . ?
C49 C50 H50 120.0 . . ?
C51 C50 K1 78.9(3) . . ?
C51 C50 C49 120.0 . . ?
C51 C50 H50 120.0 . . ?
K1 C51 H51 116.3 . . ?
C50 C51 K1 76.4(3) . . ?
C50 C51 H51 120.0 . . ?
C50 C51 C52 120.0 . . ?
C52 C51 K1 77.9(3) . . ?
C52 C51 H51 120.0 . . ?
K1 C52 H52 116.5 . . ?
C51 C52 K1 77.6(3) . . ?
C51 C52 H52 120.0 . . ?
C51 C52 C53 120.0 . . ?
C53 C52 K1 76.6(3) . . ?
C53 C52 H52 120.0 . . ?
K1 C53 H53 115.5 . . ?
C52 C53 K1 78.8(3) . . ?
C52 C53 H53 120.0 . . ?
C54 C53 K1 76.3(3) . . ?
C54 C53 C52 120.0 . . ?
C54 C53 H53 120.0 . . ?
K1 C54 H54 114.3 . . ?
C49 C54 K1 77.4(3) . . ?
C49 C54 H54 120.0 . . ?
C53 C54 K1 78.9(3) . . ?
C53 C54 C49 120.0 . . ?
C53 C54 H54 120.0 . . ?
C49 C55 H55A 109.5 . . ?
C49 C55 H55B 109.5 . . ?
C49 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C50A C49A K1 76.5(3) . . ?
C50A C49A C54A 120.0 . . ?
C50A C49A C55A 119.0(7) . . ?
C54A C49A K1 77.8(4) . . ?
C54A C49A C55A 121.0(7) . . ?
C55A C49A K1 116.9(6) . . ?
K1 C50A H50A 115.6 . . ?
C49A C50A K1 78.3(3) . . ?
C49A C50A H50A 120.0 . . ?
C51A C50A K1 76.7(3) . . ?
C51A C50A C49A 120.0 . . ?
C51A C50A H50A 120.0 . . ?
K1 C51A H51A 115.0 . . ?
C50A C51A K1 78.0(3) . . ?
C50A C51A H51A 120.0 . . ?
C50A C51A C52A 120.0 . . ?
C52A C51A K1 77.6(4) . . ?
C52A C51A H51A 120.0 . . ?
K1 C52A H52A 115.3 . . ?
C51A C52A K1 77.0(3) . . ?
C51A C52A H52A 120.0 . . ?
C53A C52A K1 78.3(3) . . ?
C53A C52A C51A 120.0 . . ?
C53A C52A H52A 120.0 . . ?
K1 C53A H53A 116.2 . . ?
C52A C53A K1 76.4(3) . . ?
C52A C53A H53A 120.0 . . ?
C54A C53A K1 78.1(3) . . ?
C54A C53A C52A 120.0 . . ?
C54A C53A H53A 120.0 . . ?
K1 C54A H54A 116.7 . . ?
C49A C54A K1 77.2(3) . . ?
C49A C54A H54A 120.0 . . ?
C53A C54A K1 76.8(3) . . ?
C53A C54A C49A 120.0 . . ?
C53A C54A H54A 120.0 . . ?
C49A C55A H55D 109.5 . . ?
C49A C55A H55E 109.5 . . ?
C49A C55A H55F 109.5 . . ?
H55D C55A H55E 109.5 . . ?
H55D C55A H55F 109.5 . . ?
H55E C55A H55F 109.5 . . ?
C35A C34A C9 117.6(13) . . ?
C35A C34A C39A 120.0 . . ?
C39A C34A C9 122.3(13) . . ?
C34A C35A C40A 121.3(16) . . ?
C36A C35A C34A 120.0 . . ?
C36A C35A C40A 118.7(16) . . ?
C35A C36A H36A 120.0 . . ?
C37A C36A C35A 120.0 . . ?
C37A C36A H36A 120.0 . . ?
C36A C37A C38A 120.0 . . ?
C36A C37A C43A 120.1(15) . . ?
C38A C37A C43A 119.9(15) . . ?
C37A C38A H38A 120.0 . . ?
C39A C38A C37A 120.0 . . ?
C39A C38A H38A 120.0 . . ?
C34A C39A C46A 121.0(18) . . ?
C38A C39A C34A 120.0 . . ?
C38A C39A C46A 118.9(18) . . ?
C35A C40A H40A 105.9 . . ?
C35A C40A C41A 118(2) . . ?
C35A C40A C42A 114(2) . . ?
C41A C40A H40A 105.9 . . ?
C41A C40A C42A 106(3) . . ?
C42A C40A H40A 105.9 . . ?
C40A C41A H41D 109.5 . . ?
C40A C41A H41E 109.5 . . ?
C40A C41A H41F 109.5 . . ?
H41D C41A H41E 109.5 . . ?
H41D C41A H41F 109.5 . . ?
H41E C41A H41F 109.5 . . ?
C40A C42A H42D 109.5 . . ?
C40A C42A H42E 109.5 . . ?
C40A C42A H42F 109.5 . . ?
H42D C42A H42E 109.5 . . ?
H42D C42A H42F 109.5 . . ?
H42E C42A H42F 109.5 . . ?
C37A C43A H43A 93.4 . . ?
C37A C43A C44A 111(2) . . ?
C44A C43A H43A 93.4 . . ?
C45A C43A C37A 110(2) . . ?
C45A C43A H43A 93.4 . . ?
C45A C43A C44A 138(3) . . ?
C43A C44A H44D 109.5 . . ?
C43A C44A H44E 109.5 . . ?
C43A C44A H44F 109.5 . . ?
H44D C44A H44E 109.5 . . ?
H44D C44A H44F 109.5 . . ?
H44E C44A H44F 109.5 . . ?
C43A C45A H45D 109.5 . . ?
C43A C45A H45E 109.5 . . ?
C43A C45A H45F 109.5 . . ?
H45D C45A H45E 109.5 . . ?
H45D C45A H45F 109.5 . . ?
H45E C45A H45F 109.5 . . ?
C39A C46A H46A 105.6 . . ?
C39A C46A C48A 114(2) . . ?
C47A C46A C39A 105(3) . . ?
C47A C46A H46A 105.6 . . ?
C47A C46A C48A 120(3) . . ?
C48A C46A H46A 105.6 . . ?
C46A C47A H47D 109.5 . . ?
C46A C47A H47E 109.5 . . ?
C46A C47A H47F 109.5 . . ?
H47D C47A H47E 109.5 . . ?
H47D C47A H47F 109.5 . . ?
H47E C47A H47F 109.5 . . ?
C46A C48A H48D 109.5 . . ?
C46A C48A H48E 109.5 . . ?
C46A C48A H48F 109.5 . . ?
H48D C48A H48E 109.5 . . ?
H48D C48A H48F 109.5 . . ?
H48E C48A H48F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
I1 Al1 N1 K1 -1.16(12) . . . . ?
I1 Al1 N1 C1 88.4(4) . . . . ?
I1 Al1 N1 C4 -78.0(3) . . . . ?
I1 Al1 N2 C6 74.0(3) . . . . ?
I1 Al1 N2 C9 -84.8(4) . . . . ?
I2 Al1 N1 K1 -120.68(9) . . . . ?
I2 Al1 N1 C1 -31.1(4) . . . . ?
I2 Al1 N1 C4 162.4(2) . . . . ?
I2 Al1 N2 C6 -165.8(2) . . . . ?
I2 Al1 N2 C9 35.4(4) . . . . ?
K1 N1 C1 C2 -65.2(3) . . . . ?
K1 N1 C1 C10 126.4(4) . . . . ?
K1 N1 C4 C3 70.4(3) . . . . ?
K1 N1 C4 C5 -111.8(4) . . . . ?
K1 C1 C2 C3 -68.1(3) . . . . ?
K1 C1 C10 C11 179.0(3) . . . . ?
K1 C1 C10 C15 2.6(6) . . . . ?
K1 C2 C3 C4 -76.0(3) . . . . ?
K1 C3 C4 N1 -76.7(3) . . . . ?
K1 C3 C4 C5 105.6(4) . . . . ?
K1 C4 C5 C6 -105.6(4) . . . . ?
K1 C4 C5 C25 82.3(4) . . . . ?
K1 C49 C50 C51 -68.5(3) . . . . ?
K1 C49 C54 C53 69.0(3) . . . . ?
K1 C50 C51 C52 -67.2(3) . . . . ?
K1 C51 C52 C53 -66.4(2) . . . . ?
K1 C52 C53 C54 -66.9(2) . . . . ?
K1 C53 C54 C49 -68.2(3) . . . . ?
K1 C49A C50A C51A -67.0(3) . . . . ?
K1 C49A C54A C53A 66.3(3) . . . . ?
K1 C50A C51A C52A -67.9(3) . . . . ?
K1 C51A C52A C53A -68.1(3) . . . . ?
K1 C52A C53A C54A -67.4(3) . . . . ?
K1 C53A C54A C49A -66.5(3) . . . . ?
Al1 N1 C1 K1 -101.5(3) . . . . ?
Al1 N1 C1 C2 -166.7(3) . . . . ?
Al1 N1 C1 C10 24.8(6) . . . . ?
Al1 N1 C4 K1 98.1(2) . . . . ?
Al1 N1 C4 C3 168.5(3) . . . . ?
Al1 N1 C4 C5 -13.7(5) . . . . ?
Al1 N2 C6 C5 20.3(5) . . . . ?
Al1 N2 C6 C7 -162.9(3) . . . . ?
Al1 N2 C9 C8 160.1(3) . . . . ?
Al1 N2 C9 C34 -17.9(6) . . . . ?
Al1 N2 C9 C34A -30.0(11) . . . . ?
N1 Al1 N2 C6 -34.0(3) . . . . ?
N1 Al1 N2 C9 167.3(4) . . . . ?
N1 C1 C2 K1 67.7(3) . . . . ?
N1 C1 C2 C3 -0.4(5) . . . . ?
N1 C1 C10 C11 82.5(5) . . . . ?
N1 C1 C10 C15 -93.9(5) . . . . ?
N1 C4 C5 C6 -9.2(6) . . . . ?
N1 C4 C5 C25 178.7(4) . . . . ?
N2 Al1 N1 K1 107.89(13) . . . . ?
N2 Al1 N1 C1 -162.6(4) . . . . ?
N2 Al1 N1 C4 31.0(3) . . . . ?
N2 C6 C7 C8 -1.0(5) . . . . ?
N2 C9 C34 C35 100.7(5) . . . . ?
N2 C9 C34 C39 -81.6(5) . . . . ?
N2 C9 C34A C35A 103.4(12) . . . . ?
N2 C9 C34A C39A -78.5(16) . . . . ?
C1 N1 C4 K1 -71.5(3) . . . . ?
C1 N1 C4 C3 -1.1(4) . . . . ?
C1 N1 C4 C5 176.8(4) . . . . ?
C1 C2 C3 K1 75.7(3) . . . . ?
C1 C2 C3 C4 -0.3(5) . . . . ?
C1 C10 C11 C12 -173.3(4) . . . . ?
C1 C10 C11 C16 4.2(6) . . . . ?
C1 C10 C15 C14 173.2(4) . . . . ?
C1 C10 C15 C22 -4.4(6) . . . . ?
C2 C1 C10 C11 -83.4(6) . . . . ?
C2 C1 C10 C15 100.1(6) . . . . ?
C2 C3 C4 K1 77.6(3) . . . . ?
C2 C3 C4 N1 0.9(5) . . . . ?
C2 C3 C4 C5 -176.9(4) . . . . ?
C3 C4 C5 C6 168.3(4) . . . . ?
C3 C4 C5 C25 -3.9(6) . . . . ?
C4 N1 C1 K1 66.1(3) . . . . ?
C4 N1 C1 C2 0.9(5) . . . . ?
C4 N1 C1 C10 -167.6(4) . . . . ?
C4 C5 C6 N2 5.5(6) . . . . ?
C4 C5 C6 C7 -170.7(4) . . . . ?
C4 C5 C25 C26 -95.9(5) . . . . ?
C4 C5 C25 C30 83.4(5) . . . . ?
C5 C6 C7 C8 175.7(4) . . . . ?
C5 C25 C26 C27 177.4(4) . . . . ?
C5 C25 C26 C31 -5.1(6) . . . . ?
C5 C25 C30 C29 -176.9(4) . . . . ?
C5 C25 C30 C33 4.8(6) . . . . ?
C6 N2 C9 C8 -0.5(4) . . . . ?
C6 N2 C9 C34 -178.4(4) . . . . ?
C6 N2 C9 C34A 169.5(10) . . . . ?
C6 C5 C25 C26 91.4(5) . . . . ?
C6 C5 C25 C30 -89.3(5) . . . . ?
C6 C7 C8 C9 0.7(5) . . . . ?
C7 C8 C9 N2 -0.1(5) . . . . ?
C7 C8 C9 C34 177.7(4) . . . . ?
C7 C8 C9 C34A -168.8(11) . . . . ?
C8 C9 C34 C35 -76.9(6) . . . . ?
C8 C9 C34 C39 100.9(5) . . . . ?
C8 C9 C34A C35A -88.9(15) . . . . ?
C8 C9 C34A C39A 89.2(15) . . . . ?
C9 N2 C6 C5 -175.9(4) . . . . ?
C9 N2 C6 C7 0.9(4) . . . . ?
C9 C34 C35 C36 177.7(6) . . . . ?
C9 C34 C35 C40 -2.5(6) . . . . ?
C9 C34 C39 C38 -177.8(6) . . . . ?
C9 C34 C39 C46 1.0(6) . . . . ?
C9 C34A C35A C36A 178(2) . . . . ?
C9 C34A C35A C40A -3(2) . . . . ?
C9 C34A C39A C38A -178(2) . . . . ?
C9 C34A C39A C46A -2(2) . . . . ?
C10 C1 C2 K1 -125.0(4) . . . . ?
C10 C1 C2 C3 166.9(4) . . . . ?
C10 C11 C12 C13 0.1(7) . . . . ?
C10 C11 C16 C17 -111.6(5) . . . . ?
C10 C11 C16 C18 123.5(5) . . . . ?
C10 C15 C22 C23 -84.9(5) . . . . ?
C10 C15 C22 C24 150.2(4) . . . . ?
C11 C10 C15 C14 -3.1(6) . . . . ?
C11 C10 C15 C22 179.3(4) . . . . ?
C11 C12 C13 C14 -3.3(7) . . . . ?
C11 C12 C13 C19 173.9(4) . . . . ?
C12 C11 C16 C17 65.9(5) . . . . ?
C12 C11 C16 C18 -59.0(6) . . . . ?
C12 C13 C14 C15 3.4(7) . . . . ?
C12 C13 C19 C20 -56.3(6) . . . . ?
C12 C13 C19 C21 65.8(6) . . . . ?
C13 C14 C15 C10 -0.3(7) . . . . ?
C13 C14 C15 C22 177.3(4) . . . . ?
C14 C13 C19 C20 120.9(5) . . . . ?
C14 C13 C19 C21 -117.0(5) . . . . ?
C14 C15 C22 C23 97.6(5) . . . . ?
C14 C15 C22 C24 -27.3(6) . . . . ?
C15 C10 C11 C12 3.2(6) . . . . ?
C15 C10 C11 C16 -179.3(4) . . . . ?
C16 C11 C12 C13 -177.6(4) . . . . ?
C19 C13 C14 C15 -173.8(4) . . . . ?
C25 C5 C6 N2 177.6(3) . . . . ?
C25 C5 C6 C7 1.4(6) . . . . ?
C25 C26 C27 C28 0.0(7) . . . . ?
C26 C25 C30 C29 2.4(6) . . . . ?
C26 C25 C30 C33 -175.9(4) . . . . ?
C26 C27 C28 C29 1.3(7) . . . . ?
C26 C27 C28 C32 179.6(4) . . . . ?
C27 C28 C29 C30 -0.8(6) . . . . ?
C28 C29 C30 C25 -1.1(6) . . . . ?
C28 C29 C30 C33 177.2(4) . . . . ?
C30 C25 C26 C27 -1.8(6) . . . . ?
C30 C25 C26 C31 175.6(4) . . . . ?
C31 C26 C27 C28 -177.5(4) . . . . ?
C32 C28 C29 C30 -179.1(4) . . . . ?
C34 C35 C36 C37 0.0 . . . . ?
C34 C35 C40 C41 -137.0(6) . . . . ?
C34 C35 C40 C42 97.6(6) . . . . ?
C34 C39 C46 C47 -88.1(7) . . . . ?
C34 C39 C46 C48 148.8(6) . . . . ?
C35 C34 C39 C38 0.0 . . . . ?
C35 C34 C39 C46 178.8(6) . . . . ?
C35 C36 C37 C38 0.0 . . . . ?
C35 C36 C37 C43 179.1(5) . . . . ?
C36 C35 C40 C41 42.8(8) . . . . ?
C36 C35 C40 C42 -82.7(6) . . . . ?
C36 C37 C38 C39 0.0 . . . . ?
C36 C37 C43 C44 130.7(9) . . . . ?
C36 C37 C43 C45 -101.4(7) . . . . ?
C37 C38 C39 C34 0.0 . . . . ?
C37 C38 C39 C46 -178.8(6) . . . . ?
C38 C37 C43 C44 -50.3(10) . . . . ?
C38 C37 C43 C45 77.7(7) . . . . ?
C38 C39 C46 C47 90.7(7) . . . . ?
C38 C39 C46 C48 -32.4(9) . . . . ?
C39 C34 C35 C36 0.0 . . . . ?
C39 C34 C35 C40 179.7(5) . . . . ?
C40 C35 C36 C37 -179.7(5) . . . . ?
C43 C37 C38 C39 -179.1(5) . . . . ?
C49 C50 C51 K1 67.2(3) . . . . ?
C49 C50 C51 C52 0.0 . . . . ?
C50 C49 C54 K1 -69.0(3) . . . . ?
C50 C49 C54 C53 0.0 . . . . ?
C50 C51 C52 K1 66.4(2) . . . . ?
C50 C51 C52 C53 0.0 . . . . ?
C51 C52 C53 K1 66.9(2) . . . . ?
C51 C52 C53 C54 0.0 . . . . ?
C52 C53 C54 K1 68.2(3) . . . . ?
C52 C53 C54 C49 0.0 . . . . ?
C54 C49 C50 K1 68.5(3) . . . . ?
C54 C49 C50 C51 0.0 . . . . ?
C55 C49 C50 K1 -111.8(5) . . . . ?
C55 C49 C50 C51 179.7(5) . . . . ?
C55 C49 C54 K1 111.3(5) . . . . ?
C55 C49 C54 C53 -179.7(5) . . . . ?
C49A C50A C51A K1 67.9(3) . . . . ?
C49A C50A C51A C52A 0.0 . . . . ?
C50A C49A C54A K1 -66.3(3) . . . . ?
C50A C49A C54A C53A 0.0 . . . . ?
C50A C51A C52A K1 68.1(3) . . . . ?
C50A C51A C52A C53A 0.0 . . . . ?
C51A C52A C53A K1 67.4(3) . . . . ?
C51A C52A C53A C54A 0.0 . . . . ?
C52A C53A C54A K1 66.5(3) . . . . ?
C52A C53A C54A C49A 0.0 . . . . ?
C54A C49A C50A K1 67.0(3) . . . . ?
C54A C49A C50A C51A 0.0 . . . . ?
C55A C49A C50A K1 -113.5(8) . . . . ?
C55A C49A C50A C51A 179.5(8) . . . . ?
C55A C49A C54A K1 114.2(7) . . . . ?
C55A C49A C54A C53A -179.5(8) . . . . ?
C34A C35A C36A C37A 0.0 . . . . ?
C34A C35A C40A C41A -137(2) . . . . ?
C34A C35A C40A C42A 98(2) . . . . ?
C34A C39A C46A C47A -82(3) . . . . ?
C34A C39A C46A C48A 145(2) . . . . ?
C35A C34A C39A C38A 0.0 . . . . ?
C35A C34A C39A C46A 176(3) . . . . ?
C35A C36A C37A C38A 0.0 . . . . ?
C35A C36A C37A C43A 177.6(18) . . . . ?
C36A C35A C40A C41A 42(3) . . . . ?
C36A C35A C40A C42A -83(3) . . . . ?
C36A C37A C38A C39A 0.0 . . . . ?
C36A C37A C43A C44A 97(2) . . . . ?
C36A C37A C43A C45A -73(2) . . . . ?
C37A C38A C39A C34A 0.0 . . . . ?
C37A C38A C39A C46A -176(2) . . . . ?
C38A C37A C43A C44A -85(2) . . . . ?
C38A C37A C43A C45A 105(2) . . . . ?
C38A C39A C46A C47A 94(3) . . . . ?
C38A C39A C46A C48A -39(3) . . . . ?
C39A C34A C35A C36A 0.0 . . . . ?
C39A C34A C35A C40A 179(2) . . . . ?
C40A C35A C36A C37A -179(2) . . . . ?
C43A C37A C38A C39A -177.6(18) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_DPMGaINHC
_database_code_depnum_ccdc_archive 'CCDC 2241372'
loop_
_audit_author_name
_audit_author_address
'Su Yuanting'
;SooChow University
China
;
_audit_update_record             
;
2023-02-12 deposited with the CCDC.	2023-05-10 downloaded from the CCDC.
;
_audit_creation_date             2022-06-21
_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(C59 H81 Ga I N4)'
_chemical_formula_sum            'C118 H163 Ga2 I2 N8'
_chemical_formula_weight         2086.79
_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 0.0148 0.0070 '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'
Ga Ga -1.9235 0.6221 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I 0.0969 5.4976 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0253 0.0136 '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                   10.9371(8)
_cell_length_b                   15.3779(13)
_cell_length_c                   38.663(3)
_cell_angle_alpha                96.760(4)
_cell_angle_beta                 94.073(4)
_cell_angle_gamma                98.626(4)
_cell_volume                     6358.4(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9982
_cell_measurement_temperature    124(2)
_cell_measurement_theta_max      54.04
_cell_measurement_theta_min      2.63
_shelx_estimated_absorpt_T_max   0.788
_shelx_estimated_absorpt_T_min   0.574
_exptl_absorpt_coefficient_mu    3.120
_exptl_absorpt_correction_T_max  0.7506
_exptl_absorpt_correction_T_min  0.5524
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1413 before and 0.0755 after correction.
The Ratio of minimum to maximum transmission is 0.7359.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.090
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2190
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0732
_diffrn_reflns_av_unetI/netI     0.0546
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_number            132763
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         54.077
_diffrn_reflns_theta_min         2.550
_diffrn_ambient_temperature      124.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                17116
_reflns_number_total             23205
_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         0.924
_refine_diff_density_min         -1.321
_refine_diff_density_rms         0.073
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.114
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1213
_refine_ls_number_reflns         23205
_refine_ls_number_restraints     828
_refine_ls_R_factor_all          0.0650
_refine_ls_R_factor_gt           0.0436
_refine_ls_restrained_S_all      1.116
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0672P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1189
_refine_ls_wR_factor_ref         0.1273
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02
All non-hydrogen atoms have similar U: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02
All non-hydrogen atoms have similar U: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.08
3.a Ternary CH refined with riding coordinates:
 C56(H56), C51(H51), C34(H34), C112(H112), C109(H109), C43(H43), C31(H31),
 C98(H98), C95(H95), C46(H46), C89(H89), C101(H101), C40(H40), C37(H37),
 C104(H104), C92(H92)
3.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C8(H8), C7(H7), C26(H26), C11(H11), C18(H18), C20(H20), C66(H66),
 C24(H24), C2(H2), C65(H65), C84(H84), C15(H15), C61(H61), C78(H78), C76(H76),
 C73(H73), C82(H82), C60(H60), C69(H69)
3.c Idealised Me refined as rotating group:
 C52(H52A,H52B,H52C), C33(H33A,H33B,H33C), C110(H11A,H11B,H11C), C53(H53A,H53B,
 H53C), C54(H54A,H54B,H54C), C113(H11D,H11E,H11F), C36(H36A,H36B,H36C),
 C111(H11G,H11H,H11I), C55(H55A,H55B,H55C), C57(H57A,H57B,H57C), C115(H11J,H11K,
 H11L), C100(H10A,H10B,H10C), C114(H11M,H11N,H11O), C32(H32A,H32B,H32C),
 C28(H28A,H28B,H28C), C91(H91A,H91B,H91C), C35(H35A,H35B,H35C), C99(H99A,H99B,
 H99C), C44(H44A,H44B,H44C), C58(H58A,H58B,H58C), C29(H29A,H29B,H29C),
 C116(H11P,H11Q,H11R), C97(H97A,H97B,H97C), C30(H30A,H30B,H30C), C45(H45A,H45B,
 H45C), C90(H90A,H90B,H90C), C94(H94A,H94B,H94C), C42(H42A,H42B,H42C), C47(H47A,
 H47B,H47C), C41(H41A,H41B,H41C), C102(H10D,H10E,H10F), C88(H88A,H88B,H88C),
 C96(H96A,H96B,H96C), C103(H10G,H10H,H10I), C39(H39A,H39B,H39C), C86(H86A,H86B,
 H86C), C48(H48A,H48B,H48C), C105(H10J,H10K,H10L), C87(H87A,H87B,H87C),
 C106(H10M,H10N,H10O), C38(H38A,H38B,H38C), C93(H93A,H93B,H93C)
;
_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
I1 I 0.30294(2) 0.33764(2) 0.68945(2) 0.03632(8) Uani 1 1 d . U . . .
I2 I 0.78713(2) 1.14089(2) 0.80500(2) 0.04018(8) Uani 1 1 d . U . . .
Ga1 Ga 0.15911(4) 0.41011(3) 0.65089(2) 0.02380(11) Uani 1 1 d . U . . .
Ga2 Ga 0.63516(4) 1.09085(3) 0.84850(2) 0.02931(11) Uani 1 1 d . U . . .
N1 N 0.2257(2) 0.53141(18) 0.65076(7) 0.0251(6) Uani 1 1 d . U . . .
N2 N 0.1653(2) 0.36578(18) 0.60300(7) 0.0265(6) Uani 1 1 d . U . . .
N4 N -0.0808(2) 0.35213(18) 0.68626(7) 0.0264(6) Uani 1 1 d . U . . .
N5 N 0.6968(3) 1.1342(2) 0.89570(7) 0.0331(7) Uani 1 1 d . U . . .
N6 N 0.6283(2) 0.96685(19) 0.84960(7) 0.0315(7) Uani 1 1 d . U . . .
N3 N -0.1117(2) 0.42859(18) 0.64335(7) 0.0274(6) Uani 1 1 d . U . . .
N8 N 0.4089(2) 1.15796(19) 0.81316(7) 0.0313(7) Uani 1 1 d . U . . .
N7 N 0.3611(3) 1.08222(19) 0.85537(7) 0.0323(7) Uani 1 1 d . U . . .
C4 C 0.2533(3) 0.5666(2) 0.61957(9) 0.0282(7) Uani 1 1 d . U . . .
C117 C -0.0210(3) 0.3964(2) 0.66257(8) 0.0259(7) Uani 1 1 d . U . . .
C6 C 0.1987(3) 0.4234(2) 0.57837(8) 0.0284(7) Uani 1 1 d . U . . .
C1 C 0.2548(3) 0.6008(2) 0.67809(9) 0.0281(7) Uani 1 1 d . U . . .
C9 C 0.1356(3) 0.2799(2) 0.58507(9) 0.0338(8) Uani 1 1 d . U . . .
C3 C 0.2988(3) 0.6577(2) 0.62867(9) 0.0359(8) Uani 1 1 d . U . . .
H3 H 0.324691 0.698226 0.612868 0.043 Uiso 1 1 calc R . . . .
C5 C 0.2407(3) 0.5158(2) 0.58618(9) 0.0275(7) Uani 1 1 d . U . . .
C25 C 0.0557(3) 0.0326(2) 0.62730(9) 0.0351(8) Uani 1 1 d . U . . .
C56 C -0.0156(3) 0.3106(2) 0.71327(9) 0.0347(9) Uani 1 1 d . U . . .
H56 H 0.075128 0.327730 0.711108 0.042 Uiso 1 1 calc R . . . .
C16 C 0.2441(3) 0.5887(2) 0.71538(9) 0.0267(7) Uani 1 1 d . U . . .
C13 C 0.2929(3) 0.5619(2) 0.55687(8) 0.0282(7) Uani 1 1 d . U . . .
C50 C -0.2083(3) 0.3547(2) 0.68181(9) 0.0304(8) Uani 1 1 d . U . . .
C118 C 0.4584(3) 1.1158(2) 0.83823(9) 0.0295(8) Uani 1 1 d . U . . .
C51 C -0.0840(3) 0.4829(2) 0.61459(9) 0.0319(8) Uani 1 1 d . U . . .
H51 H 0.008325 0.498243 0.615299 0.038 Uiso 1 1 calc R . . . .
C8 C 0.1468(4) 0.2840(2) 0.54999(9) 0.0383(9) Uani 1 1 d . U . . .
H8 H 0.129870 0.235031 0.531974 0.046 Uiso 1 1 calc R . . . .
C7 C 0.1870(3) 0.3718(2) 0.54533(9) 0.0364(9) Uani 1 1 d . U . . .
H7 H 0.203499 0.393136 0.523768 0.044 Uiso 1 1 calc R . . . .
C59 C 0.7312(3) 1.2201(3) 0.91232(10) 0.0378(9) Uani 1 1 d . U . . .
C21 C 0.3493(3) 0.5755(2) 0.73667(9) 0.0301(8) Uani 1 1 d . U . . .
C64 C 0.6479(3) 0.9315(3) 0.88112(10) 0.0373(9) Uani 1 1 d . U . . .
C14 C 0.4173(3) 0.5625(2) 0.55136(10) 0.0359(8) Uani 1 1 d . U . . .
C22 C 0.1076(3) 0.1973(2) 0.60149(9) 0.0284(7) Uani 1 1 d . U . . .
C26 C -0.0385(3) 0.0762(2) 0.61649(9) 0.0340(8) Uani 1 1 d . U . . .
H26 H -0.122069 0.049902 0.617909 0.041 Uiso 1 1 calc R . . . .
C11 C 0.2734(4) 0.6451(2) 0.50809(9) 0.0380(9) Uani 1 1 d . U . . .
H11 H 0.223578 0.673577 0.493279 0.046 Uiso 1 1 calc R . . . .
C108 C 0.2810(3) 1.1482(2) 0.81396(10) 0.0354(8) Uani 1 1 d . U . . .
C34 C 0.4749(3) 0.5765(2) 0.72194(10) 0.0347(8) Uani 1 1 d . U . . .
H34 H 0.459793 0.556515 0.696215 0.042 Uiso 1 1 calc R . . . .
C17 C 0.1314(3) 0.5958(2) 0.73041(9) 0.0281(7) Uani 1 1 d . U . . .
C112 C 0.4854(3) 1.2103(2) 0.78975(9) 0.0368(9) Uani 1 1 d . U . . .
H112 H 0.573631 1.215713 0.799623 0.044 Uiso 1 1 calc R . . . .
C49 C -0.2264(3) 0.4021(2) 0.65540(9) 0.0303(8) Uani 1 1 d . U . . .
C10 C 0.3961(4) 0.6451(3) 0.50248(10) 0.0390(9) Uani 1 1 d . U . . .
C52 C -0.1363(3) 0.5715(2) 0.62009(10) 0.0415(9) Uani 1 1 d . U . . .
H52A H -0.225723 0.560428 0.613048 0.062 Uiso 1 1 calc GR . . . .
H52B H -0.094515 0.613514 0.605875 0.062 Uiso 1 1 calc GR . . . .
H52C H -0.121766 0.596326 0.644831 0.062 Uiso 1 1 calc GR . . . .
C74 C 0.7263(3) 1.2996(2) 0.89408(9) 0.0372(9) Uani 1 1 d . U . . .
C109 C 0.3752(3) 1.0299(2) 0.88551(9) 0.0353(8) Uani 1 1 d . U . . .
H109 H 0.466235 1.033208 0.891656 0.042 Uiso 1 1 calc R . . . .
C27 C -0.0160(3) 0.1573(2) 0.60356(9) 0.0307(8) Uani 1 1 d . U . . .
C12 C 0.2200(3) 0.6042(2) 0.53514(9) 0.0355(8) Uani 1 1 d . U . . .
C18 C 0.1253(3) 0.5862(2) 0.76569(9) 0.0311(8) Uani 1 1 d . U . . .
H18 H 0.049236 0.590124 0.775739 0.037 Uiso 1 1 calc R . . . .
C20 C 0.3374(3) 0.5664(2) 0.77167(9) 0.0353(8) Uani 1 1 d . U . . .
H20 H 0.407513 0.556799 0.785825 0.042 Uiso 1 1 calc R . . . .
C43 C -0.1239(3) 0.2000(3) 0.59034(11) 0.0440(10) Uani 1 1 d . U . . .
H43 H -0.095122 0.265447 0.592950 0.053 Uiso 1 1 calc R . . . .
C31 C 0.0230(3) 0.6191(2) 0.70895(9) 0.0323(8) Uani 1 1 d . U . . .
H31 H 0.027098 0.594158 0.684058 0.039 Uiso 1 1 calc R . . . .
C81 C 0.4812(3) 0.9072(2) 0.76413(9) 0.0320(8) Uani 1 1 d . U . . .
C19 C 0.2263(3) 0.5710(2) 0.78666(9) 0.0340(8) Uani 1 1 d . U . . .
C33 C -0.1043(3) 0.5814(2) 0.71995(10) 0.0372(9) Uani 1 1 d . U . . .
H33A H -0.106962 0.518362 0.722268 0.056 Uiso 1 1 calc GR . . . .
H33B H -0.169489 0.588099 0.702187 0.056 Uiso 1 1 calc GR . . . .
H33C H -0.117634 0.613580 0.742435 0.056 Uiso 1 1 calc GR . . . .
C80 C 0.5897(3) 0.9030(2) 0.78514(9) 0.0334(8) Uani 1 1 d . U . . .
C67 C 0.5915(3) 0.8955(2) 0.82338(10) 0.0356(8) Uani 1 1 d . U . . .
C63 C 0.6928(3) 0.9832(3) 0.91379(10) 0.0387(9) Uani 1 1 d . U . . .
C107 C 0.2511(3) 1.1030(2) 0.84038(9) 0.0349(8) Uani 1 1 d . U . . .
C66 C 0.5832(4) 0.8169(3) 0.83820(10) 0.0409(9) Uani 1 1 d . U . . .
H66 H 0.557827 0.758747 0.826138 0.049 Uiso 1 1 calc R . . . .
C110 C 0.3222(4) 1.0698(3) 0.91755(10) 0.0470(10) Uani 1 1 d . U . . .
H11A H 0.354480 1.133374 0.922256 0.070 Uiso 1 1 calc GR . . . .
H11B H 0.346215 1.040736 0.937660 0.070 Uiso 1 1 calc GR . . . .
H11C H 0.231427 1.061010 0.913562 0.070 Uiso 1 1 calc GR . . . .
C62 C 0.7144(3) 1.0764(3) 0.92051(10) 0.0382(9) Uani 1 1 d . U . . .
C24 C 0.1758(3) 0.0722(2) 0.62500(10) 0.0393(9) Uani 1 1 d . U . . .
H24 H 0.241912 0.043453 0.632676 0.047 Uiso 1 1 calc R . . . .
C2 C 0.2993(3) 0.6784(2) 0.66458(10) 0.0377(9) Uani 1 1 d . U . . .
H2 H 0.325405 0.735280 0.677649 0.045 Uiso 1 1 calc R . . . .
C53 C -0.1296(4) 0.4313(3) 0.57899(9) 0.0418(9) Uani 1 1 d . U . . .
H53A H -0.074149 0.388653 0.572746 0.063 Uiso 1 1 calc GR . . . .
H53B H -0.130383 0.472465 0.561480 0.063 Uiso 1 1 calc GR . . . .
H53C H -0.213859 0.399541 0.579750 0.063 Uiso 1 1 calc GR . . . .
C54 C -0.3478(3) 0.4241(3) 0.64072(10) 0.0405(10) Uani 1 1 d . U . . .
H54A H -0.351224 0.486945 0.647873 0.061 Uiso 1 1 calc GR . . . .
H54B H -0.416798 0.387461 0.649603 0.061 Uiso 1 1 calc GR . . . .
H54C H -0.354270 0.412319 0.615132 0.061 Uiso 1 1 calc GR . . . .
C65 C 0.6188(4) 0.8387(3) 0.87409(10) 0.0446(10) Uani 1 1 d . U . . .
H65 H 0.622505 0.798067 0.890675 0.054 Uiso 1 1 calc R . . . .
C85 C 0.7026(3) 0.8984(2) 0.76930(10) 0.0351(8) Uani 1 1 d . U . . .
C84 C 0.7019(3) 0.8996(3) 0.73368(10) 0.0399(9) Uani 1 1 d . U . . .
H84 H 0.777583 0.897305 0.723221 0.048 Uiso 1 1 calc R . . . .
C113 C 0.4590(4) 1.3038(3) 0.79005(10) 0.0464(10) Uani 1 1 d . U . . .
H11D H 0.379173 1.302991 0.776694 0.070 Uiso 1 1 calc GR . . . .
H11E H 0.525056 1.339028 0.779423 0.070 Uiso 1 1 calc GR . . . .
H11F H 0.455696 1.330301 0.814226 0.070 Uiso 1 1 calc GR . . . .
C98 C 0.3574(3) 0.9062(3) 0.77938(11) 0.0409(9) Uani 1 1 d . U . . .
H98 H 0.372795 0.940939 0.803240 0.049 Uiso 1 1 calc R . . . .
C36 C 0.5538(3) 0.5145(3) 0.73806(10) 0.0418(10) Uani 1 1 d . U . . .
H36A H 0.579330 0.537500 0.762651 0.063 Uiso 1 1 calc GR . . . .
H36B H 0.627674 0.511361 0.725310 0.063 Uiso 1 1 calc GR . . . .
H36C H 0.504918 0.455110 0.736517 0.063 Uiso 1 1 calc GR . . . .
C111 C 0.3215(4) 0.9324(3) 0.87490(11) 0.0491(11) Uani 1 1 d . U . . .
H11G H 0.235522 0.927127 0.864802 0.074 Uiso 1 1 calc GR . . . .
H11H H 0.323312 0.901033 0.895541 0.074 Uiso 1 1 calc GR . . . .
H11I H 0.371055 0.906169 0.857543 0.074 Uiso 1 1 calc GR . . . .
C55 C -0.3021(3) 0.3108(3) 0.70316(10) 0.0395(9) Uani 1 1 d . U . . .
H55A H -0.290090 0.249195 0.703979 0.059 Uiso 1 1 calc GR . . . .
H55B H -0.385779 0.311988 0.692545 0.059 Uiso 1 1 calc GR . . . .
H55C H -0.291804 0.342559 0.726956 0.059 Uiso 1 1 calc GR . . . .
C15 C 0.4670(3) 0.6027(3) 0.52399(10) 0.0410(9) Uani 1 1 d . U . . .
H15 H 0.551375 0.600930 0.520020 0.049 Uiso 1 1 calc R . . . .
C77 C 0.7172(4) 1.4512(3) 0.86021(10) 0.0423(9) Uani 1 1 d . U . . .
C61 C 0.7599(4) 1.1285(3) 0.95241(10) 0.0484(10) Uani 1 1 d . U . . .
H61 H 0.780674 1.107250 0.973809 0.058 Uiso 1 1 calc R . . . .
C57 C -0.0367(4) 0.3453(3) 0.75035(10) 0.0499(11) Uani 1 1 d . U . . .
H57A H -0.029378 0.410069 0.752772 0.075 Uiso 1 1 calc GR . . . .
H57B H 0.025629 0.328615 0.766727 0.075 Uiso 1 1 calc GR . . . .
H57C H -0.119867 0.319653 0.755525 0.075 Uiso 1 1 calc GR . . . .
C75 C 0.8325(3) 1.3405(3) 0.88027(10) 0.0385(9) Uani 1 1 d . U . . .
C23 C 0.2041(3) 0.1520(2) 0.61196(10) 0.0367(8) Uani 1 1 d . U . . .
C79 C 0.6166(3) 1.3376(3) 0.89226(10) 0.0406(9) Uani 1 1 d . U . . .
C115 C 0.1262(3) 1.0804(3) 0.85378(10) 0.0428(10) Uani 1 1 d . U . . .
H11J H 0.110566 1.016989 0.856142 0.064 Uiso 1 1 calc GR . . . .
H11K H 0.061771 1.094155 0.837313 0.064 Uiso 1 1 calc GR . . . .
H11L H 0.124877 1.115150 0.876640 0.064 Uiso 1 1 calc GR . . . .
C83 C 0.5960(4) 0.9041(3) 0.71237(10) 0.0413(9) Uani 1 1 d . U . . .
C95 C 0.5068(4) 1.2989(3) 0.91036(11) 0.0505(11) Uani 1 1 d . U . . .
H95 H 0.509232 1.234137 0.910404 0.061 Uiso 1 1 calc R . . . .
C78 C 0.6145(4) 1.4115(3) 0.87486(10) 0.0430(9) Uani 1 1 d . U . . .
H78 H 0.539761 1.435850 0.872935 0.052 Uiso 1 1 calc R . . . .
C100 C 0.3001(4) 0.8109(3) 0.78340(11) 0.0482(10) Uani 1 1 d . U . . .
H10A H 0.285715 0.774992 0.760375 0.072 Uiso 1 1 calc GR . . . .
H10B H 0.221019 0.811355 0.793791 0.072 Uiso 1 1 calc GR . . . .
H10C H 0.357027 0.785494 0.798602 0.072 Uiso 1 1 calc GR . . . .
C76 C 0.8250(4) 1.4149(3) 0.86330(10) 0.0428(9) Uani 1 1 d . U . . .
H76 H 0.896400 1.441548 0.853542 0.051 Uiso 1 1 calc R . . . .
C114 C 0.4787(4) 1.1619(3) 0.75331(10) 0.0464(10) Uani 1 1 d . U . . .
H11M H 0.499146 1.102310 0.754479 0.070 Uiso 1 1 calc GR . . . .
H11N H 0.538050 1.194603 0.739786 0.070 Uiso 1 1 calc GR . . . .
H11O H 0.394546 1.157135 0.741948 0.070 Uiso 1 1 calc GR . . . .
C32 C 0.0335(4) 0.7203(2) 0.71054(11) 0.0432(10) Uani 1 1 d . U . . .
H32A H 0.032709 0.746779 0.734839 0.065 Uiso 1 1 calc GR . . . .
H32B H -0.036888 0.734599 0.696337 0.065 Uiso 1 1 calc GR . . . .
H32C H 0.111224 0.744151 0.701451 0.065 Uiso 1 1 calc GR . . . .
C73 C 0.6953(4) 0.8551(3) 0.99213(10) 0.0485(10) Uani 1 1 d . U . . .
H73 H 0.638706 0.831045 1.007374 0.058 Uiso 1 1 calc R . . . .
C82 C 0.4878(4) 0.9080(2) 0.72828(10) 0.0398(9) Uani 1 1 d . U . . .
H82 H 0.414347 0.911305 0.714181 0.048 Uiso 1 1 calc R . . . .
C72 C 0.6513(4) 0.8995(3) 0.96560(10) 0.0416(9) Uani 1 1 d . U . . .
C60 C 0.7689(4) 1.2171(3) 0.94697(11) 0.0515(11) Uani 1 1 d . U . . .
H60 H 0.796351 1.266954 0.964167 0.062 Uiso 1 1 calc R . . . .
C46 C 0.0253(4) -0.0542(3) 0.64253(10) 0.0440(10) Uani 1 1 d . U . . .
H46 H -0.062107 -0.080881 0.633758 0.053 Uiso 1 1 calc R . . . .
C28 C 0.4532(4) 0.6936(3) 0.47372(11) 0.0540(11) Uani 1 1 d . U . . .
H28A H 0.393941 0.683695 0.452875 0.081 Uiso 1 1 calc GR . . . .
H28B H 0.529374 0.671005 0.467908 0.081 Uiso 1 1 calc GR . . . .
H28C H 0.472944 0.757315 0.481952 0.081 Uiso 1 1 calc GR . . . .
C71 C 0.7336(4) 0.9348(3) 0.94300(10) 0.0440(10) Uani 1 1 d . U . . .
C89 C 0.9580(4) 1.3089(3) 0.88540(11) 0.0450(10) Uani 1 1 d . U . . .
H89 H 0.941664 1.244414 0.888161 0.054 Uiso 1 1 calc R . . . .
C91 C 1.0383(4) 1.3194(3) 0.85534(11) 0.0497(11) Uani 1 1 d . U . . .
H91A H 0.989086 1.294778 0.833241 0.075 Uiso 1 1 calc GR . . . .
H91B H 1.108887 1.287682 0.858391 0.075 Uiso 1 1 calc GR . . . .
H91C H 1.068964 1.382457 0.854936 0.075 Uiso 1 1 calc GR . . . .
C35 C 0.5462(4) 0.6707(3) 0.72722(12) 0.0537(11) Uani 1 1 d . U . . .
H35A H 0.498559 0.709152 0.715191 0.081 Uiso 1 1 calc GR . . . .
H35B H 0.626790 0.670999 0.717615 0.081 Uiso 1 1 calc GR . . . .
H35C H 0.559208 0.692595 0.752266 0.081 Uiso 1 1 calc GR . . . .
C99 C 0.2644(4) 0.9476(3) 0.75809(12) 0.0529(11) Uani 1 1 d . U . . .
H99A H 0.303075 1.006526 0.753716 0.079 Uiso 1 1 calc GR . . . .
H99B H 0.191639 0.952959 0.771097 0.079 Uiso 1 1 calc GR . . . .
H99C H 0.238665 0.909889 0.735738 0.079 Uiso 1 1 calc GR . . . .
C44 C -0.2390(3) 0.1841(3) 0.60998(12) 0.0508(11) Uani 1 1 d . U . . .
H44A H -0.278116 0.121889 0.604470 0.076 Uiso 1 1 calc GR . . . .
H44B H -0.297752 0.222467 0.602948 0.076 Uiso 1 1 calc GR . . . .
H44C H -0.215510 0.197816 0.635191 0.076 Uiso 1 1 calc GR . . . .
C101 C 0.8194(3) 0.8873(3) 0.79110(10) 0.0435(10) Uani 1 1 d . U . . .
H101 H 0.814252 0.913974 0.815715 0.052 Uiso 1 1 calc R . . . .
C58 C -0.0422(5) 0.2108(3) 0.70593(11) 0.0606(13) Uani 1 1 d . U . . .
H58A H -0.128989 0.189985 0.709520 0.091 Uiso 1 1 calc GR . . . .
H58B H 0.012500 0.185448 0.721810 0.091 Uiso 1 1 calc GR . . . .
H58C H -0.027414 0.191945 0.681681 0.091 Uiso 1 1 calc GR . . . .
C29 C 0.4996(4) 0.5203(3) 0.57533(11) 0.0536(12) Uani 1 1 d . U . . .
H29A H 0.516032 0.556898 0.598193 0.080 Uiso 1 1 calc GR . . . .
H29B H 0.578247 0.515685 0.565129 0.080 Uiso 1 1 calc GR . . . .
H29C H 0.457840 0.460912 0.578199 0.080 Uiso 1 1 calc GR . . . .
C116 C 0.1959(3) 1.1851(3) 0.78894(10) 0.0463(10) Uani 1 1 d . U . . .
H11P H 0.199218 1.248654 0.796268 0.069 Uiso 1 1 calc GR . . . .
H11Q H 0.110639 1.154436 0.789037 0.069 Uiso 1 1 calc GR . . . .
H11R H 0.222600 1.176009 0.765302 0.069 Uiso 1 1 calc GR . . . .
C97 C 0.3793(3) 1.3088(3) 0.89234(11) 0.0490(11) Uani 1 1 d . U . . .
H97A H 0.370890 1.371733 0.894376 0.073 Uiso 1 1 calc GR . . . .
H97B H 0.312594 1.276419 0.903690 0.073 Uiso 1 1 calc GR . . . .
H97C H 0.373726 1.284576 0.867576 0.073 Uiso 1 1 calc GR . . . .
C30 C 0.0846(4) 0.6058(3) 0.54034(12) 0.0622(14) Uani 1 1 d . U . . .
H30A H 0.038133 0.545438 0.535226 0.093 Uiso 1 1 calc GR . . . .
H30B H 0.051124 0.643622 0.524547 0.093 Uiso 1 1 calc GR . . . .
H30C H 0.076793 0.629462 0.564607 0.093 Uiso 1 1 calc GR . . . .
C45 C -0.1582(4) 0.1680(3) 0.55116(12) 0.0672(14) Uani 1 1 d . U . . .
H45A H -0.086966 0.185709 0.538092 0.101 Uiso 1 1 calc GR . . . .
H45B H -0.228838 0.194782 0.542880 0.101 Uiso 1 1 calc GR . . . .
H45C H -0.180533 0.103278 0.547552 0.101 Uiso 1 1 calc GR . . . .
C90 C 1.0286(4) 1.3586(3) 0.91909(12) 0.0606(13) Uani 1 1 d . U . . .
H90A H 1.043650 1.422248 0.917299 0.091 Uiso 1 1 calc GR . . . .
H90B H 1.108189 1.337516 0.922797 0.091 Uiso 1 1 calc GR . . . .
H90C H 0.979410 1.347858 0.938825 0.091 Uiso 1 1 calc GR . . . .
C40 C 0.3405(4) 0.1865(3) 0.60759(12) 0.0494(10) Uani 1 1 d . U . . .
H40 H 0.351325 0.252625 0.609104 0.059 Uiso 1 1 calc R . . . .
C94 C 0.7984(4) 1.5440(3) 0.81424(12) 0.0597(12) Uani 1 1 d . U . . .
H94A H 0.883515 1.559673 0.825318 0.090 Uiso 1 1 calc GR . . . .
H94B H 0.778740 1.591490 0.800984 0.090 Uiso 1 1 calc GR . . . .
H94C H 0.790715 1.488521 0.798371 0.090 Uiso 1 1 calc GR . . . .
C42 C 0.3694(4) 0.1494(3) 0.57103(13) 0.0675(14) Uani 1 1 d . U . . .
H42A H 0.351807 0.084419 0.568267 0.101 Uiso 1 1 calc GR . . . .
H42B H 0.457207 0.168649 0.568139 0.101 Uiso 1 1 calc GR . . . .
H42C H 0.317626 0.171313 0.553305 0.101 Uiso 1 1 calc GR . . . .
C37 C 0.2121(4) 0.5604(3) 0.82500(10) 0.0500(10) Uani 1 1 d . U . . .
H37 H 0.126654 0.526694 0.825377 0.060 Uiso 1 1 calc R . . . .
C104 C 0.5974(5) 0.9055(3) 0.67325(11) 0.0614(12) Uani 1 1 d . U . . .
H104 H 0.508037 0.896478 0.663991 0.074 Uiso 1 1 calc R . . . .
C47 C 0.0309(4) -0.0351(3) 0.68241(11) 0.0589(12) Uani 1 1 d . U . . .
H47A H 0.115498 -0.008120 0.691740 0.088 Uiso 1 1 calc GR . . . .
H47B H 0.007659 -0.090685 0.692121 0.088 Uiso 1 1 calc GR . . . .
H47C H -0.026818 0.005746 0.688908 0.088 Uiso 1 1 calc GR . . . .
C41 C 0.4323(4) 0.1625(3) 0.63519(13) 0.0630(13) Uani 1 1 d . U . . .
H41A H 0.399473 0.169526 0.658122 0.095 Uiso 1 1 calc GR . . . .
H41B H 0.512004 0.201834 0.635977 0.095 Uiso 1 1 calc GR . . . .
H41C H 0.444234 0.100848 0.629190 0.095 Uiso 1 1 calc GR . . . .
C102 C 0.9379(4) 0.9331(3) 0.77826(12) 0.0584(12) Uani 1 1 d . U . . .
H10D H 0.954019 0.900000 0.756255 0.088 Uiso 1 1 calc GR . . . .
H10E H 1.007764 0.935112 0.795833 0.088 Uiso 1 1 calc GR . . . .
H10F H 0.928126 0.993653 0.774444 0.088 Uiso 1 1 calc GR . . . .
C92 C 0.7107(4) 1.5326(3) 0.84158(11) 0.0551(11) Uani 1 1 d . U . . .
H92 H 0.625303 1.524325 0.829340 0.066 Uiso 1 1 calc R . . . .
C88 C 0.5170(4) 0.9108(3) 0.96156(12) 0.0617(13) Uani 1 1 d . U . . .
H88A H 0.476619 0.875547 0.939879 0.093 Uiso 1 1 calc GR . . . .
H88B H 0.511349 0.973544 0.960668 0.093 Uiso 1 1 calc GR . . . .
H88C H 0.475400 0.890758 0.981511 0.093 Uiso 1 1 calc GR . . . .
C96 C 0.5174(5) 1.3422(4) 0.94840(11) 0.0780(16) Uani 1 1 d . U . . .
H96A H 0.595182 1.332578 0.960461 0.117 Uiso 1 1 calc GR . . . .
H96B H 0.447080 1.315632 0.960087 0.117 Uiso 1 1 calc GR . . . .
H96C H 0.516665 1.405965 0.949019 0.117 Uiso 1 1 calc GR . . . .
C103 C 0.8282(4) 0.7883(3) 0.79125(12) 0.0559(12) Uani 1 1 d . U . . .
H10G H 0.753178 0.758341 0.799916 0.084 Uiso 1 1 calc GR . . . .
H10H H 0.901161 0.782433 0.806508 0.084 Uiso 1 1 calc GR . . . .
H10I H 0.835868 0.761267 0.767419 0.084 Uiso 1 1 calc GR . . . .
C68 C 0.8173(4) 0.8451(3) 0.99695(12) 0.0618(12) Uani 1 1 d . U . . .
C39 C 0.2969(4) 0.5062(4) 0.84064(12) 0.0750(16) Uani 1 1 d . U . . .
H39A H 0.291323 0.449332 0.825720 0.112 Uiso 1 1 calc GR . . . .
H39B H 0.273152 0.495436 0.863922 0.112 Uiso 1 1 calc GR . . . .
H39C H 0.382297 0.537830 0.842618 0.112 Uiso 1 1 calc GR . . . .
C86 C 0.8637(5) 0.7966(4) 1.02605(12) 0.0749(16) Uani 1 1 d . U . . .
H86A H 0.792633 0.766060 1.036335 0.112 Uiso 1 1 calc GR . . . .
H86B H 0.915006 0.839295 1.044117 0.112 Uiso 1 1 calc GR . . . .
H86C H 0.913344 0.752985 1.016463 0.112 Uiso 1 1 calc GR . . . .
C70 C 0.8589(4) 0.9252(4) 0.94759(13) 0.0761(14) Uani 1 1 d . U . . .
C48 C 0.1083(5) -0.1211(3) 0.63143(15) 0.0845(18) Uani 1 1 d . U . . .
H48A H 0.108600 -0.128421 0.605913 0.127 Uiso 1 1 calc GR . . . .
H48B H 0.076939 -0.178274 0.639026 0.127 Uiso 1 1 calc GR . . . .
H48C H 0.193040 -0.100000 0.642183 0.127 Uiso 1 1 calc GR . . . .
C105 C 0.6513(5) 0.9964(4) 0.66534(13) 0.0829(17) Uani 1 1 d . U . . .
H10J H 0.603832 1.040287 0.675820 0.124 Uiso 1 1 calc GR . . . .
H10K H 0.646948 0.996789 0.639962 0.124 Uiso 1 1 calc GR . . . .
H10L H 0.738128 1.011057 0.675111 0.124 Uiso 1 1 calc GR . . . .
C69 C 0.8980(5) 0.8804(4) 0.97500(14) 0.0846(16) Uani 1 1 d . U . . .
H69 H 0.983106 0.874545 0.978352 0.102 Uiso 1 1 calc R . . . .
C87 C 0.9509(5) 0.9611(5) 0.92360(17) 0.131(3) Uani 1 1 d . U . . .
H87A H 0.928781 0.929881 0.899875 0.196 Uiso 1 1 calc GR . . . .
H87B H 1.034312 0.952272 0.931898 0.196 Uiso 1 1 calc GR . . . .
H87C H 0.949406 1.024626 0.923397 0.196 Uiso 1 1 calc GR . . . .
C106 C 0.6499(6) 0.8272(4) 0.65500(14) 0.100(2) Uani 1 1 d . U . . .
H10M H 0.736744 0.830230 0.663965 0.150 Uiso 1 1 calc GR . . . .
H10N H 0.645187 0.829868 0.629750 0.150 Uiso 1 1 calc GR . . . .
H10O H 0.601460 0.771508 0.659615 0.150 Uiso 1 1 calc GR . . . .
C38 C 0.2114(8) 0.6507(4) 0.84591(14) 0.123(3) Uani 1 1 d . U . . .
H38A H 0.296995 0.680238 0.852597 0.185 Uiso 1 1 calc GR . . . .
H38B H 0.168473 0.642862 0.867009 0.185 Uiso 1 1 calc GR . . . .
H38C H 0.168133 0.687194 0.831579 0.185 Uiso 1 1 calc GR . . . .
C93 C 0.7218(10) 1.6144(4) 0.86846(17) 0.165(4) Uani 1 1 d . U . . .
H93A H 0.661382 1.603750 0.885630 0.248 Uiso 1 1 calc GR . . . .
H93B H 0.705445 1.665129 0.856719 0.248 Uiso 1 1 calc GR . . . .
H93C H 0.805899 1.627128 0.880379 0.248 Uiso 1 1 calc GR . . . .


_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
I1 Ga1 2.5541(4) . ?
I2 Ga2 2.5498(5) . ?
Ga1 N1 1.899(3) . ?
Ga1 N2 1.906(3) . ?
Ga1 C117 2.037(3) . ?
Ga2 N5 1.906(3) . ?
Ga2 N6 1.903(3) . ?
Ga2 C118 2.048(3) . ?
N1 C4 1.412(4) . ?
N1 C1 1.393(4) . ?
N2 C6 1.405(4) . ?
N2 C9 1.398(4) . ?
N4 C117 1.352(4) . ?
N4 C56 1.481(4) . ?
N4 C50 1.400(4) . ?
N5 C59 1.385(5) . ?
N5 C62 1.405(4) . ?
N6 C64 1.407(4) . ?
N6 C67 1.393(5) . ?
N3 C117 1.382(4) . ?
N3 C51 1.489(4) . ?
N3 C49 1.390(4) . ?
N8 C118 1.354(4) . ?
N8 C108 1.387(4) . ?
N8 C112 1.498(4) . ?
N7 C118 1.362(4) . ?
N7 C109 1.503(4) . ?
N7 C107 1.395(4) . ?
C4 C3 1.409(5) . ?
C4 C5 1.415(5) . ?
C6 C5 1.416(5) . ?
C6 C7 1.409(5) . ?
C1 C16 1.486(5) . ?
C1 C2 1.394(5) . ?
C9 C8 1.378(5) . ?
C9 C22 1.487(5) . ?
C3 C2 1.387(5) . ?
C5 C13 1.508(4) . ?
C25 C26 1.378(5) . ?
C25 C24 1.376(5) . ?
C25 C46 1.522(5) . ?
C56 C57 1.515(5) . ?
C56 C58 1.508(5) . ?
C16 C21 1.420(5) . ?
C16 C17 1.413(4) . ?
C13 C14 1.390(5) . ?
C13 C12 1.398(5) . ?
C50 C49 1.343(5) . ?
C50 C55 1.494(5) . ?
C51 C52 1.552(5) . ?
C51 C53 1.516(5) . ?
C8 C7 1.393(5) . ?
C59 C74 1.487(5) . ?
C59 C60 1.382(5) . ?
C21 C34 1.522(5) . ?
C21 C20 1.390(5) . ?
C64 C63 1.423(5) . ?
C64 C65 1.404(5) . ?
C14 C15 1.390(5) . ?
C14 C29 1.513(5) . ?
C22 C27 1.411(5) . ?
C22 C23 1.410(5) . ?
C26 C27 1.392(5) . ?
C11 C10 1.375(5) . ?
C11 C12 1.401(5) . ?
C108 C107 1.334(5) . ?
C108 C116 1.511(5) . ?
C34 C36 1.534(5) . ?
C34 C35 1.523(5) . ?
C17 C18 1.394(5) . ?
C17 C31 1.510(4) . ?
C112 C113 1.508(5) . ?
C112 C114 1.506(5) . ?
C49 C54 1.508(4) . ?
C10 C15 1.380(5) . ?
C10 C28 1.529(5) . ?
C74 C75 1.406(5) . ?
C74 C79 1.413(5) . ?
C109 C110 1.508(5) . ?
C109 C111 1.524(5) . ?
C27 C43 1.520(5) . ?
C12 C30 1.513(5) . ?
C18 C19 1.388(5) . ?
C20 C19 1.391(5) . ?
C43 C44 1.520(5) . ?
C43 C45 1.538(6) . ?
C31 C33 1.535(5) . ?
C31 C32 1.537(5) . ?
C81 C80 1.403(5) . ?
C81 C98 1.513(5) . ?
C81 C82 1.394(5) . ?
C19 C37 1.526(5) . ?
C80 C67 1.495(5) . ?
C80 C85 1.424(5) . ?
C67 C66 1.392(5) . ?
C63 C62 1.408(5) . ?
C63 C71 1.501(5) . ?
C107 C115 1.501(5) . ?
C66 C65 1.401(5) . ?
C62 C61 1.404(5) . ?
C24 C23 1.383(5) . ?
C85 C84 1.379(5) . ?
C85 C101 1.523(5) . ?
C84 C83 1.388(5) . ?
C98 C100 1.535(5) . ?
C98 C99 1.522(5) . ?
C77 C78 1.386(5) . ?
C77 C76 1.381(5) . ?
C77 C92 1.525(5) . ?
C61 C60 1.392(6) . ?
C75 C76 1.394(5) . ?
C75 C89 1.531(5) . ?
C23 C40 1.535(5) . ?
C79 C95 1.513(5) . ?
C79 C78 1.389(5) . ?
C83 C82 1.378(5) . ?
C83 C104 1.516(5) . ?
C95 C97 1.551(5) . ?
C95 C96 1.530(6) . ?
C73 C72 1.394(5) . ?
C73 C68 1.368(6) . ?
C72 C71 1.395(5) . ?
C72 C88 1.505(6) . ?
C46 C47 1.530(6) . ?
C46 C48 1.517(5) . ?
C71 C70 1.401(6) . ?
C89 C91 1.515(5) . ?
C89 C90 1.524(6) . ?
C101 C102 1.524(5) . ?
C101 C103 1.539(6) . ?
C40 C42 1.534(6) . ?
C40 C41 1.528(6) . ?
C94 C92 1.485(6) . ?
C37 C39 1.480(6) . ?
C37 C38 1.525(7) . ?
C104 C105 1.507(7) . ?
C104 C106 1.530(7) . ?
C92 C93 1.518(7) . ?
C68 C86 1.520(5) . ?
C68 C69 1.366(6) . ?
C70 C69 1.405(6) . ?
C70 C87 1.505(6) . ?

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
N1 Ga1 I1 110.05(8) . . ?
N1 Ga1 N2 100.43(11) . . ?
N1 Ga1 C117 110.88(12) . . ?
N2 Ga1 I1 109.76(8) . . ?
N2 Ga1 C117 109.51(12) . . ?
C117 Ga1 I1 115.20(9) . . ?
N5 Ga2 I2 112.35(9) . . ?
N5 Ga2 C118 111.01(13) . . ?
N6 Ga2 I2 108.93(8) . . ?
N6 Ga2 N5 100.00(12) . . ?
N6 Ga2 C118 108.55(13) . . ?
C118 Ga2 I2 114.88(9) . . ?
C4 N1 Ga1 121.9(2) . . ?
C1 N1 Ga1 130.7(2) . . ?
C1 N1 C4 107.4(3) . . ?
C6 N2 Ga1 121.1(2) . . ?
C9 N2 Ga1 131.3(2) . . ?
C9 N2 C6 107.6(3) . . ?
C117 N4 C56 123.0(3) . . ?
C117 N4 C50 110.2(3) . . ?
C50 N4 C56 126.8(3) . . ?
C59 N5 Ga2 130.7(2) . . ?
C59 N5 C62 107.7(3) . . ?
C62 N5 Ga2 121.6(3) . . ?
C64 N6 Ga2 121.8(3) . . ?
C67 N6 Ga2 130.6(2) . . ?
C67 N6 C64 107.2(3) . . ?
C117 N3 C51 122.9(3) . . ?
C117 N3 C49 109.2(3) . . ?
C49 N3 C51 127.9(3) . . ?
C118 N8 C108 109.9(3) . . ?
C118 N8 C112 123.3(3) . . ?
C108 N8 C112 126.7(3) . . ?
C118 N7 C109 123.2(3) . . ?
C118 N7 C107 109.8(3) . . ?
C107 N7 C109 127.0(3) . . ?
N1 C4 C5 124.3(3) . . ?
C3 C4 N1 107.3(3) . . ?
C3 C4 C5 128.3(3) . . ?
N4 C117 Ga1 131.6(2) . . ?
N4 C117 N3 105.7(3) . . ?
N3 C117 Ga1 122.5(2) . . ?
N2 C6 C5 125.3(3) . . ?
N2 C6 C7 107.5(3) . . ?
C7 C6 C5 127.1(3) . . ?
N1 C1 C16 123.2(3) . . ?
N1 C1 C2 109.0(3) . . ?
C2 C1 C16 127.7(3) . . ?
N2 C9 C22 125.6(3) . . ?
C8 C9 N2 108.6(3) . . ?
C8 C9 C22 125.7(3) . . ?
C2 C3 C4 108.5(3) . . ?
C4 C5 C6 126.5(3) . . ?
C4 C5 C13 116.6(3) . . ?
C6 C5 C13 116.3(3) . . ?
C26 C25 C46 120.0(3) . . ?
C24 C25 C26 117.5(3) . . ?
C24 C25 C46 122.4(3) . . ?
N4 C56 C57 113.6(3) . . ?
N4 C56 C58 111.4(3) . . ?
C58 C56 C57 112.8(3) . . ?
C21 C16 C1 120.2(3) . . ?
C17 C16 C1 120.1(3) . . ?
C17 C16 C21 119.6(3) . . ?
C14 C13 C5 119.0(3) . . ?
C14 C13 C12 119.1(3) . . ?
C12 C13 C5 121.9(3) . . ?
N4 C50 C55 124.3(3) . . ?
C49 C50 N4 107.0(3) . . ?
C49 C50 C55 128.7(3) . . ?
N8 C118 Ga2 131.2(2) . . ?
N8 C118 N7 105.6(3) . . ?
N7 C118 Ga2 122.9(2) . . ?
N3 C51 C52 111.5(3) . . ?
N3 C51 C53 111.8(3) . . ?
C53 C51 C52 111.5(3) . . ?
C9 C8 C7 108.7(3) . . ?
C8 C7 C6 107.6(3) . . ?
N5 C59 C74 123.0(3) . . ?
C60 C59 N5 108.8(3) . . ?
C60 C59 C74 128.2(4) . . ?
C16 C21 C34 120.5(3) . . ?
C20 C21 C16 119.0(3) . . ?
C20 C21 C34 120.4(3) . . ?
N6 C64 C63 124.4(3) . . ?
C65 C64 N6 108.1(3) . . ?
C65 C64 C63 127.4(3) . . ?
C13 C14 C15 120.2(3) . . ?
C13 C14 C29 120.2(3) . . ?
C15 C14 C29 119.6(3) . . ?
C27 C22 C9 121.0(3) . . ?
C23 C22 C9 120.4(3) . . ?
C23 C22 C27 118.2(3) . . ?
C25 C26 C27 122.5(3) . . ?
C10 C11 C12 121.5(3) . . ?
N8 C108 C116 124.0(3) . . ?
C107 C108 N8 107.8(3) . . ?
C107 C108 C116 128.2(3) . . ?
C21 C34 C36 113.2(3) . . ?
C21 C34 C35 109.8(3) . . ?
C35 C34 C36 109.7(3) . . ?
C16 C17 C31 120.0(3) . . ?
C18 C17 C16 118.7(3) . . ?
C18 C17 C31 121.2(3) . . ?
N8 C112 C113 113.3(3) . . ?
N8 C112 C114 112.1(3) . . ?
C114 C112 C113 112.6(3) . . ?
N3 C49 C54 124.7(3) . . ?
C50 C49 N3 107.9(3) . . ?
C50 C49 C54 127.4(3) . . ?
C11 C10 C15 118.6(3) . . ?
C11 C10 C28 120.4(3) . . ?
C15 C10 C28 121.0(3) . . ?
C75 C74 C59 120.4(3) . . ?
C75 C74 C79 119.4(3) . . ?
C79 C74 C59 120.1(3) . . ?
N7 C109 C110 111.9(3) . . ?
N7 C109 C111 111.0(3) . . ?
C110 C109 C111 112.5(3) . . ?
C22 C27 C43 120.5(3) . . ?
C26 C27 C22 119.3(3) . . ?
C26 C27 C43 120.1(3) . . ?
C13 C12 C11 119.4(3) . . ?
C13 C12 C30 120.9(3) . . ?
C11 C12 C30 119.7(3) . . ?
C19 C18 C17 122.4(3) . . ?
C21 C20 C19 122.2(3) . . ?
C27 C43 C44 114.7(3) . . ?
C27 C43 C45 109.8(3) . . ?
C44 C43 C45 109.5(3) . . ?
C17 C31 C33 113.9(3) . . ?
C17 C31 C32 110.2(3) . . ?
C33 C31 C32 109.1(3) . . ?
C80 C81 C98 121.3(3) . . ?
C82 C81 C80 118.7(3) . . ?
C82 C81 C98 119.9(3) . . ?
C18 C19 C20 118.1(3) . . ?
C18 C19 C37 119.4(3) . . ?
C20 C19 C37 122.5(3) . . ?
C81 C80 C67 123.2(3) . . ?
C81 C80 C85 119.3(3) . . ?
C85 C80 C67 117.2(3) . . ?
N6 C67 C80 123.9(3) . . ?
C66 C67 N6 109.1(3) . . ?
C66 C67 C80 125.7(4) . . ?
C64 C63 C71 117.4(4) . . ?
C62 C63 C64 126.1(3) . . ?
C62 C63 C71 116.2(4) . . ?
N7 C107 C115 124.2(3) . . ?
C108 C107 N7 106.9(3) . . ?
C108 C107 C115 128.8(3) . . ?
C67 C66 C65 107.8(4) . . ?
N5 C62 C63 125.4(3) . . ?
C61 C62 N5 107.6(3) . . ?
C61 C62 C63 127.0(3) . . ?
C25 C24 C23 122.6(3) . . ?
C3 C2 C1 107.8(3) . . ?
C66 C65 C64 107.7(3) . . ?
C80 C85 C101 120.4(3) . . ?
C84 C85 C80 118.6(3) . . ?
C84 C85 C101 121.0(3) . . ?
C85 C84 C83 123.1(3) . . ?
C81 C98 C100 110.4(3) . . ?
C81 C98 C99 113.7(3) . . ?
C99 C98 C100 109.1(3) . . ?
C10 C15 C14 121.3(3) . . ?
C78 C77 C92 120.6(3) . . ?
C76 C77 C78 117.9(3) . . ?
C76 C77 C92 121.5(4) . . ?
C60 C61 C62 107.5(3) . . ?
C74 C75 C89 121.6(3) . . ?
C76 C75 C74 119.1(3) . . ?
C76 C75 C89 119.2(4) . . ?
C22 C23 C40 121.8(3) . . ?
C24 C23 C22 119.7(3) . . ?
C24 C23 C40 118.5(3) . . ?
C74 C79 C95 119.1(3) . . ?
C78 C79 C74 118.8(4) . . ?
C78 C79 C95 122.0(3) . . ?
C84 C83 C104 122.3(4) . . ?
C82 C83 C84 117.2(3) . . ?
C82 C83 C104 120.6(4) . . ?
C79 C95 C97 113.8(3) . . ?
C79 C95 C96 110.0(4) . . ?
C96 C95 C97 108.9(3) . . ?
C77 C78 C79 122.5(3) . . ?
C77 C76 C75 122.2(4) . . ?
C68 C73 C72 122.2(4) . . ?
C83 C82 C81 123.0(4) . . ?
C73 C72 C71 119.3(4) . . ?
C73 C72 C88 120.7(4) . . ?
C71 C72 C88 120.0(3) . . ?
C59 C60 C61 108.4(4) . . ?
C25 C46 C47 109.5(3) . . ?
C48 C46 C25 113.1(3) . . ?
C48 C46 C47 111.0(4) . . ?
C72 C71 C63 122.3(3) . . ?
C72 C71 C70 119.2(3) . . ?
C70 C71 C63 118.5(4) . . ?
C91 C89 C75 114.4(3) . . ?
C91 C89 C90 109.5(4) . . ?
C90 C89 C75 109.1(3) . . ?
C85 C101 C102 112.9(3) . . ?
C85 C101 C103 110.6(3) . . ?
C102 C101 C103 108.7(3) . . ?
C42 C40 C23 108.3(4) . . ?
C41 C40 C23 113.9(3) . . ?
C41 C40 C42 109.7(4) . . ?
C39 C37 C19 115.1(3) . . ?
C39 C37 C38 114.7(5) . . ?
C38 C37 C19 109.8(4) . . ?
C83 C104 C106 112.8(4) . . ?
C105 C104 C83 110.8(4) . . ?
C105 C104 C106 116.4(4) . . ?
C94 C92 C77 114.8(3) . . ?
C94 C92 C93 112.7(5) . . ?
C93 C92 C77 109.5(4) . . ?
C73 C68 C86 121.5(4) . . ?
C69 C68 C73 118.4(4) . . ?
C69 C68 C86 120.1(4) . . ?
C71 C70 C69 118.9(4) . . ?
C71 C70 C87 121.1(4) . . ?
C69 C70 C87 120.0(4) . . ?
C68 C69 C70 122.0(4) . . ?

_platon_squeeze_details          ?
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 0.003 0.500 0.000 629 191 ' '
2 -0.033 0.000 0.500 590 192 ' '
3 0.350 0.042 0.693 8 0 ' '
4 0.650 0.958 0.307 7 0 ' '

_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
