# Supplementary Information (SI) for Materials Chemistry Frontiers.
# This journal is © the Partner Organisations 2026

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

data_exp_2512_auto_sq
_database_code_depnum_ccdc_archive 'CCDC 2417978'
loop_
_audit_author_name
_audit_author_address
'Mi wenhui'
;Chinese Academy of Aciences
China
;
_audit_update_record             
;
2025-01-19 deposited with the CCDC.	2026-03-06 downloaded from the CCDC.
;
_audit_creation_date             2023-11-24
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C30 H31 Cl Li N7 O16, 2(C2 H3 N), 0.056[], 0.111[]'
_chemical_formula_sum            'C34 H37 Cl Li N9 O16'
_chemical_formula_weight         870.11
_chemical_melting_point          ?
_chemical_oxdiff_formula         CHONClLiI
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li 0.0008 0.0003 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3'
_space_group_name_Hall           '-R 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   42.5681(8)
_cell_length_b                   42.5681(8)
_cell_length_c                   11.8355(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     18573.1(8)
_cell_formula_units_Z            18
_cell_measurement_reflns_used    7898
_cell_measurement_temperature    172.99(10)
_cell_measurement_theta_max      75.6560
_cell_measurement_theta_min      3.5780
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.526
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.47215
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.55a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear pale colourless'
_exptl_crystal_density_diffrn    1.400
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             8136
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.025
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0591
_diffrn_reflns_av_unetI/netI     0.0619
_diffrn_reflns_Laue_measured_fraction_full 0.976
_diffrn_reflns_Laue_measured_fraction_max 0.941
_diffrn_reflns_limit_h_max       52
_diffrn_reflns_limit_h_min       -45
_diffrn_reflns_limit_k_max       51
_diffrn_reflns_limit_k_min       -43
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            21211
_diffrn_reflns_point_group_measured_fraction_full 0.976
_diffrn_reflns_point_group_measured_fraction_max 0.941
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.666
_diffrn_reflns_theta_min         2.076
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      172.99(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.941
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     33.00 107.00   0.50    4.16    --  104.75-119.00  78.00  148
  2  ω     57.00  85.00   0.50    4.16    --  104.75 -99.00-150.00   56
  3  ω     -4.00  22.00   0.50    1.04    --  -47.56  19.00 -30.00   52
  4  ω    -20.00  25.00   0.50    1.04    --  -47.56  10.00  13.00   90
  5  ω   -100.00 -66.00   0.50    1.04    --  -47.56 141.00  29.00   68
  6  ω    -60.00 -34.00   0.50    4.16    -- -104.00  57.00 -30.00   52
  7  ω   -159.00-102.00   0.50    4.16    -- -104.00 -10.00-159.00  114
  8  ω     34.00  63.00   0.50    4.16    --  104.75 -57.00  60.00   58
  9  ω     40.00  68.00   0.50    4.16    --  104.75 -57.00  90.00   56
 10  ω     39.00  64.00   0.50    4.16    --  104.75 -57.00  30.00   50
 11  ω     38.00  63.00   0.50    4.16    --  104.75 -57.00 -30.00   50
 12  ω    139.00 177.00   0.50    4.16    --  104.75 125.00 150.00   76
 13  ω     80.00 133.00   0.50    4.16    --  104.75 125.00 150.00  106
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0206494000
_diffrn_orient_matrix_UB_12      0.0417661000
_diffrn_orient_matrix_UB_13      0.0050152000
_diffrn_orient_matrix_UB_21      0.0361278000
_diffrn_orient_matrix_UB_22      0.0004828000
_diffrn_orient_matrix_UB_23      -0.0171061000
_diffrn_orient_matrix_UB_31      -0.0039706000
_diffrn_orient_matrix_UB_32      0.0015728000
_diffrn_orient_matrix_UB_33      -0.1288723000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5820
_reflns_number_total             8181
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.55a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.55a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.55a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.562
_refine_diff_density_min         -0.498
_refine_diff_density_rms         0.079
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     555
_refine_ls_number_reflns         8181
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0929
_refine_ls_R_factor_gt           0.0693
_refine_ls_restrained_S_all      1.070
_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)+(0.1426P)²+8.3672P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2009
_refine_ls_wR_factor_ref         0.2203
_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, All O(H) groups
2. Restrained distances
 C31-C30
 1.43 with sigma of 0.01
3. Rigid bond restraints
 H35A, H35B, H35C
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4.a Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B), C11(H11A,H11B), C12(H12A,H12B), C13(H13A,H13B), C24(H24A,
 H24B), C25(H25A,H25B), C26(H26A,H26B), C27(H27A,H27B), C28(H28A,H28B),
 C29(H29A,H29B)
4.b Aromatic/amide H refined with riding coordinates:
 C14(H14), C17(H17), C18(H18), C19(H19), C36(H36), C37(H37)
4.c Idealised Me refined as rotating group:
 C31(H31A,H31B,H31C), C32(H32A,H32B,H32C), C35(H35A,H35B,H35C)
4.d Idealised tetrahedral OH refined as rotating group:
 O1(H1), O2(H2)
;
_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
Cl1 Cl 0.38782(2) 0.12312(2) -0.21036(7) 0.0506(2) Uani 1 1 d . . . . .
O1 O 0.45493(6) 0.22132(6) 0.4823(2) 0.0529(5) Uani 1 1 d . . . . .
H1 H 0.441952 0.221410 0.535626 0.079 Uiso 1 1 calc R U . . .
O2 O 0.48080(6) 0.15894(7) 0.6491(2) 0.0547(6) Uani 1 1 d . . . . .
H2 H 0.468984 0.162262 0.699842 0.082 Uiso 1 1 calc R U . . .
O3 O 0.50036(6) 0.23389(5) 0.30824(17) 0.0446(5) Uani 1 1 d . . . . .
O4 O 0.52569(6) 0.15547(6) 0.49874(17) 0.0454(5) Uani 1 1 d . . . . .
O5 O 0.47572(6) 0.27204(6) 0.66273(17) 0.0432(5) Uani 1 1 d . . . . .
O6 O 0.50958(6) 0.19977(6) 0.85254(17) 0.0471(5) Uani 1 1 d . . . . .
O7 O 0.43133(6) 0.22973(6) 1.00802(17) 0.0435(5) Uani 1 1 d . . . . .
O8 O 0.37678(6) 0.20790(6) 1.1807(2) 0.0490(5) Uani 1 1 d . . . . .
O9 O 0.35920(6) 0.25973(6) 1.3005(2) 0.0503(5) Uani 1 1 d . . . . .
O10 O 0.47007(5) 0.12356(5) 0.16660(17) 0.0401(4) Uani 1 1 d . . . . .
O11 O 0.40951(5) 0.07386(6) 0.03274(18) 0.0434(5) Uani 1 1 d . . . . .
O12 O 0.33910(6) 0.03356(6) 0.0015(2) 0.0512(5) Uani 1 1 d . . . . .
O13 O 0.38390(7) 0.12412(7) -0.0890(2) 0.0603(6) Uani 1 1 d . . . . .
O14 O 0.42003(7) 0.15521(8) -0.2438(3) 0.0728(8) Uani 1 1 d . . . . .
O15 O 0.35749(8) 0.12194(9) -0.2639(3) 0.0768(8) Uani 1 1 d . . . . .
O16 O 0.39013(9) 0.09171(8) -0.2393(3) 0.0779(8) Uani 1 1 d . . . . .
N1 N 0.47073(7) 0.21357(7) 0.9334(2) 0.0398(5) Uani 1 1 d . . . . .
N2 N 0.45323(7) 0.25138(6) 0.8361(2) 0.0401(5) Uani 1 1 d . . . . .
N3 N 0.49423(7) 0.23583(6) 0.74980(19) 0.0387(5) Uani 1 1 d . . . . .
N4 N 0.51343(7) 0.19655(6) 0.41287(19) 0.0378(5) Uani 1 1 d . . . . .
N5 N 0.49575(6) 0.13837(6) 0.3357(2) 0.0384(5) Uani 1 1 d . . . . .
N6 N 0.48376(6) 0.17965(6) 0.2346(2) 0.0379(5) Uani 1 1 d . . . . .
N7 N 0.38085(9) 0.11165(9) 0.1940(3) 0.0614(8) Uani 1 1 d . . . . .
C5 C 0.54040(9) 0.17995(8) 0.5885(2) 0.0417(6) Uani 1 1 d . . . . .
C6 C 0.51668(8) 0.18034(8) 0.6688(3) 0.0408(6) Uani 1 1 d . . . . .
C7 C 0.49073(8) 0.21740(8) 0.8436(2) 0.0386(6) Uani 1 1 d . . . . .
C8 C 0.47445(8) 0.25213(7) 0.7535(2) 0.0378(6) Uani 1 1 d . . . . .
C9 C 0.45267(8) 0.23110(8) 0.9232(2) 0.0382(6) Uani 1 1 d . . . . .
C10 C 0.42767(9) 0.20642(9) 1.1029(3) 0.0459(7) Uani 1 1 d . . . . .
H10A H 0.451609 0.209270 1.121903 0.055 Uiso 1 1 calc R U . . .
H10B H 0.411066 0.180734 1.082519 0.055 Uiso 1 1 calc R U . . .
C11 C 0.41304(8) 0.21650(9) 1.2017(3) 0.0455(7) Uani 1 1 d . . . . .
H11A H 0.413775 0.203235 1.269465 0.055 Uiso 1 1 calc R U . . .
H11B H 0.428271 0.242816 1.216673 0.055 Uiso 1 1 calc R U . . .
C12 C 0.35641(9) 0.20231(10) 1.2811(3) 0.0571(9) Uani 1 1 d . . . . .
H12A H 0.357586 0.183453 1.326819 0.068 Uiso 1 1 calc R U . . .
H12B H 0.330707 0.192940 1.260381 0.068 Uiso 1 1 calc R U . . .
C13 C 0.36905(10) 0.23582(11) 1.3529(3) 0.0554(8) Uani 1 1 d . . . . .
H13A H 0.357811 0.228876 1.428694 0.067 Uiso 1 1 calc R U . . .
H13B H 0.395713 0.248198 1.362170 0.067 Uiso 1 1 calc R U . . .
C14 C 0.59187(9) 0.22185(11) 0.6941(3) 0.0542(8) Uani 1 1 d . . . . .
H14 H 0.617431 0.236231 0.702682 0.065 Uiso 1 1 calc R U . . .
C15 C 0.48801(9) 0.25129(8) 0.4884(3) 0.0413(6) Uani 1 1 d . . . . .
C16 C 0.51233(9) 0.25757(8) 0.4014(2) 0.0402(6) Uani 1 1 d . . . . .
C17 C 0.54654(9) 0.28760(9) 0.3990(3) 0.0469(7) Uani 1 1 d . . . . .
H17 H 0.562483 0.291304 0.337793 0.056 Uiso 1 1 calc R U . . .
C18 C 0.55739(9) 0.31227(9) 0.4866(3) 0.0504(7) Uani 1 1 d . . . . .
H18 H 0.581008 0.333004 0.486229 0.060 Uiso 1 1 calc R U . . .
C19 C 0.53400(9) 0.30687(8) 0.5746(3) 0.0455(7) Uani 1 1 d . . . . .
H19 H 0.541292 0.324041 0.634291 0.055 Uiso 1 1 calc R U . . .
C20 C 0.50003(8) 0.27648(8) 0.5756(2) 0.0399(6) Uani 1 1 d . . . . .
C21 C 0.51070(8) 0.16401(8) 0.4131(2) 0.0370(6) Uani 1 1 d . . . . .
C22 C 0.49905(8) 0.20175(7) 0.3209(2) 0.0373(6) Uani 1 1 d . . . . .
C23 C 0.48338(7) 0.14822(7) 0.2469(2) 0.0362(6) Uani 1 1 d . . . . .
C24 C 0.45982(8) 0.13298(8) 0.0600(2) 0.0412(6) Uani 1 1 d . . . . .
H24A H 0.481226 0.153162 0.022687 0.049 Uiso 1 1 calc R U . . .
H24B H 0.441413 0.140359 0.072353 0.049 Uiso 1 1 calc R U . . .
C25 C 0.44455(8) 0.09929(9) -0.0106(3) 0.0439(7) Uani 1 1 d . . . . .
H25A H 0.442529 0.105093 -0.090309 0.053 Uiso 1 1 calc R U . . .
H25B H 0.460725 0.088835 -0.007368 0.053 Uiso 1 1 calc R U . . .
C26 C 0.39606(9) 0.03859(9) -0.0141(3) 0.0523(8) Uani 1 1 d . . . . .
H26A H 0.411703 0.028558 0.008289 0.063 Uiso 1 1 calc R U . . .
H26B H 0.395579 0.039611 -0.097582 0.063 Uiso 1 1 calc R U . . .
C27 C 0.35859(9) 0.01553(9) 0.0312(3) 0.0558(8) Uani 1 1 d . . . . .
H27A H 0.347050 -0.008983 -0.002858 0.067 Uiso 1 1 calc R U . . .
H27B H 0.359162 0.013139 0.114267 0.067 Uiso 1 1 calc R U . . .
C28 C 0.30208(9) 0.01580(10) 0.0365(4) 0.0652(10) Uani 1 1 d . . . . .
H28A H 0.300402 0.014688 0.119932 0.078 Uiso 1 1 calc R U . . .
H28B H 0.288841 -0.009231 0.006290 0.078 Uiso 1 1 calc R U . . .
C29 C 0.28655(9) 0.03757(11) -0.0092(4) 0.0623(10) Uani 1 1 d . . . . .
H29A H 0.287309 0.037669 -0.092799 0.075 Uiso 1 1 calc R U . . .
H29B H 0.260963 0.026974 0.014896 0.075 Uiso 1 1 calc R U . . .
C30 C 0.39005(10) 0.12102(9) 0.2877(3) 0.0554(8) Uani 1 1 d D . . . .
C31 C 0.40182(10) 0.13155(9) 0.4185(4) 0.0833(16) Uani 1 1 d D . . . .
H31A H 0.424594 0.131726 0.432687 0.125 Uiso 1 1 calc R U . . .
H31B H 0.382807 0.113647 0.467889 0.125 Uiso 1 1 calc R U . . .
H31C H 0.405196 0.155657 0.434185 0.125 Uiso 1 1 calc R U . . .
C36 C 0.56901(9) 0.22278(9) 0.7761(3) 0.0487(7) Uani 1 1 d . . . . .
H36 H 0.578802 0.237771 0.840858 0.058 Uiso 1 1 calc R U . . .
C37 C 0.57748(9) 0.20006(9) 0.6005(3) 0.0464(7) Uani 1 1 d . . . . .
H37 H 0.592954 0.198927 0.544794 0.056 Uiso 1 1 calc R U . . .
C38 C 0.53200(9) 0.20178(8) 0.7626(2) 0.0424(7) Uani 1 1 d . . . . .
Li1 Li 0.36545(15) 0.08678(15) 0.0326(5) 0.0506(12) Uani 1 1 d . . . . .
N8 N 0.41036(15) 0.01472(12) 0.7244(4) 0.1007(14) Uani 1 1 d . . . . .
C32 C 0.45052(12) 0.07471(13) 0.6222(4) 0.0770(12) Uani 1 1 d . . . . .
H32A H 0.459696 0.070306 0.551555 0.116 Uiso 1 1 calc R U . . .
H32B H 0.470970 0.090480 0.671206 0.116 Uiso 1 1 calc R U . . .
H32C H 0.436284 0.086472 0.605556 0.116 Uiso 1 1 calc R U . . .
C33 C 0.42804(12) 0.04092(12) 0.6782(4) 0.0683(10) Uani 1 1 d . . . . .
N9 N 0.39568(10) 0.21162(11) 0.6086(3) 0.0745(9) Uani 1 1 d . . . . .
C34 C 0.38024(10) 0.20798(10) 0.6898(4) 0.0609(9) Uani 1 1 d . . . . .
C35 C 0.36072(12) 0.20276(13) 0.7946(4) 0.0735(11) Uani 1 1 d . . . . .
H35A H 0.340988 0.207957 0.782734 0.110 Uiso 1 1 calc R U . . .
H35B H 0.377334 0.219177 0.852312 0.110 Uiso 1 1 calc R U . . .
H35C H 0.350618 0.177596 0.819841 0.110 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cl1 O13 1.449(3) . ?
Cl1 O14 1.425(3) . ?
Cl1 O15 1.416(3) . ?
Cl1 O16 1.431(3) . ?
O1 H1 0.8400 . ?
O1 C15 1.349(4) . ?
O2 H2 0.8400 . ?
O2 C6 1.351(4) . ?
O3 C16 1.406(4) . ?
O3 C22 1.349(3) . ?
O4 C5 1.398(4) . ?
O4 C21 1.341(3) . ?
O5 C8 1.353(3) . ?
O5 C20 1.406(4) . ?
O6 C7 1.349(3) . ?
O6 C38 1.403(4) . ?
O7 C9 1.336(3) . ?
O7 C10 1.454(4) . ?
O8 C11 1.419(4) . ?
O8 C12 1.419(4) . ?
O9 C13 1.422(4) . ?
O9 C29 1.424(4) 13_556 ?
O9 Li1 2.241(6) 13_556 ?
O10 C23 1.316(3) . ?
O10 C24 1.456(4) . ?
O11 C25 1.430(4) . ?
O11 C26 1.425(4) . ?
O11 Li1 2.203(6) . ?
O12 C27 1.428(4) . ?
O12 C28 1.426(4) . ?
O12 Li1 1.996(6) . ?
O13 Li1 1.991(6) . ?
N1 C7 1.320(4) . ?
N1 C9 1.317(4) . ?
N2 C8 1.320(4) . ?
N2 C9 1.337(4) . ?
N3 C7 1.324(4) . ?
N3 C8 1.333(4) . ?
N4 C21 1.331(4) . ?
N4 C22 1.321(4) . ?
N5 C21 1.320(4) . ?
N5 C23 1.333(4) . ?
N6 C22 1.319(4) . ?
N6 C23 1.338(4) . ?
N7 C30 1.178(5) . ?
N7 Li1 2.123(7) . ?
C5 C6 1.392(4) . ?
C5 C37 1.376(5) . ?
C6 C38 1.377(4) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.486(4) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.510(5) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 H14 0.9500 . ?
C14 C36 1.389(5) . ?
C14 C37 1.377(5) . ?
C15 C16 1.388(4) . ?
C15 C20 1.388(4) . ?
C16 C17 1.376(5) . ?
C17 H17 0.9500 . ?
C17 C18 1.381(5) . ?
C18 H18 0.9500 . ?
C18 C19 1.378(5) . ?
C19 H19 0.9500 . ?
C19 C20 1.376(5) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C25 1.498(4) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C27 1.493(5) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C29 1.483(6) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C31 1.620(6) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C36 H36 0.9500 . ?
C36 C38 1.378(5) . ?
C37 H37 0.9500 . ?
N8 C33 1.127(6) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C32 C33 1.431(7) . ?
N9 C34 1.130(5) . ?
C34 C35 1.447(6) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O14 Cl1 O13 108.46(16) . . ?
O14 Cl1 O16 110.28(19) . . ?
O15 Cl1 O13 109.17(17) . . ?
O15 Cl1 O14 109.46(19) . . ?
O15 Cl1 O16 110.31(19) . . ?
O16 Cl1 O13 109.12(17) . . ?
C15 O1 H1 109.5 . . ?
C6 O2 H2 109.5 . . ?
C22 O3 C16 117.2(2) . . ?
C21 O4 C5 118.0(2) . . ?
C8 O5 C20 117.6(2) . . ?
C7 O6 C38 118.8(2) . . ?
C9 O7 C10 116.7(2) . . ?
C11 O8 C12 113.0(3) . . ?
C13 O9 C29 111.7(3) . 13_556 ?
C13 O9 Li1 120.1(2) . 13_556 ?
C29 O9 Li1 106.6(2) 13_556 13_556 ?
C23 O10 C24 118.4(2) . . ?
C25 O11 Li1 120.5(2) . . ?
C26 O11 C25 112.1(2) . . ?
C26 O11 Li1 108.6(2) . . ?
C27 O12 Li1 114.6(2) . . ?
C28 O12 C27 115.4(3) . . ?
C28 O12 Li1 113.1(3) . . ?
Cl1 O13 Li1 134.3(2) . . ?
C9 N1 C7 112.3(2) . . ?
C8 N2 C9 112.2(2) . . ?
C7 N3 C8 111.6(2) . . ?
C22 N4 C21 111.7(2) . . ?
C21 N5 C23 112.9(2) . . ?
C22 N6 C23 112.6(2) . . ?
C30 N7 Li1 169.8(3) . . ?
C6 C5 O4 118.0(3) . . ?
C37 C5 O4 119.3(3) . . ?
C37 C5 C6 122.4(3) . . ?
O2 C6 C5 117.1(3) . . ?
O2 C6 C38 125.9(3) . . ?
C38 C6 C5 116.9(3) . . ?
N1 C7 O6 113.3(2) . . ?
N1 C7 N3 128.5(3) . . ?
N3 C7 O6 118.3(2) . . ?
N2 C8 O5 114.6(2) . . ?
N2 C8 N3 127.9(3) . . ?
N3 C8 O5 117.5(2) . . ?
O7 C9 N2 113.6(2) . . ?
N1 C9 O7 118.9(3) . . ?
N1 C9 N2 127.5(3) . . ?
O7 C10 H10A 109.8 . . ?
O7 C10 H10B 109.8 . . ?
O7 C10 C11 109.2(2) . . ?
H10A C10 H10B 108.3 . . ?
C11 C10 H10A 109.8 . . ?
C11 C10 H10B 109.8 . . ?
O8 C11 C10 110.2(3) . . ?
O8 C11 H11A 109.6 . . ?
O8 C11 H11B 109.6 . . ?
C10 C11 H11A 109.6 . . ?
C10 C11 H11B 109.6 . . ?
H11A C11 H11B 108.1 . . ?
O8 C12 H12A 108.6 . . ?
O8 C12 H12B 108.6 . . ?
O8 C12 C13 114.4(3) . . ?
H12A C12 H12B 107.6 . . ?
C13 C12 H12A 108.6 . . ?
C13 C12 H12B 108.6 . . ?
O9 C13 C12 109.7(3) . . ?
O9 C13 H13A 109.7 . . ?
O9 C13 H13B 109.7 . . ?
C12 C13 H13A 109.7 . . ?
C12 C13 H13B 109.7 . . ?
H13A C13 H13B 108.2 . . ?
C36 C14 H14 120.0 . . ?
C37 C14 H14 120.0 . . ?
C37 C14 C36 120.0(3) . . ?
O1 C15 C16 117.9(3) . . ?
O1 C15 C20 125.3(3) . . ?
C20 C15 C16 116.8(3) . . ?
C15 C16 O3 118.4(3) . . ?
C17 C16 O3 119.0(3) . . ?
C17 C16 C15 122.4(3) . . ?
C16 C17 H17 120.4 . . ?
C16 C17 C18 119.1(3) . . ?
C18 C17 H17 120.4 . . ?
C17 C18 H18 119.9 . . ?
C19 C18 C17 120.1(3) . . ?
C19 C18 H18 119.9 . . ?
C18 C19 H19 120.2 . . ?
C20 C19 C18 119.6(3) . . ?
C20 C19 H19 120.2 . . ?
C15 C20 O5 118.6(3) . . ?
C19 C20 O5 119.3(3) . . ?
C19 C20 C15 121.9(3) . . ?
N4 C21 O4 118.5(3) . . ?
N5 C21 O4 113.5(2) . . ?
N5 C21 N4 127.9(3) . . ?
N4 C22 O3 118.3(3) . . ?
N6 C22 O3 113.2(2) . . ?
N6 C22 N4 128.6(3) . . ?
O10 C23 N5 113.5(2) . . ?
O10 C23 N6 120.3(2) . . ?
N5 C23 N6 126.2(3) . . ?
O10 C24 H24A 110.7 . . ?
O10 C24 H24B 110.7 . . ?
O10 C24 C25 105.4(2) . . ?
H24A C24 H24B 108.8 . . ?
C25 C24 H24A 110.7 . . ?
C25 C24 H24B 110.7 . . ?
O11 C25 C24 108.3(2) . . ?
O11 C25 H25A 110.0 . . ?
O11 C25 H25B 110.0 . . ?
C24 C25 H25A 110.0 . . ?
C24 C25 H25B 110.0 . . ?
H25A C25 H25B 108.4 . . ?
O11 C26 H26A 110.4 . . ?
O11 C26 H26B 110.4 . . ?
O11 C26 C27 106.7(3) . . ?
H26A C26 H26B 108.6 . . ?
C27 C26 H26A 110.4 . . ?
C27 C26 H26B 110.4 . . ?
O12 C27 C26 106.0(3) . . ?
O12 C27 H27A 110.5 . . ?
O12 C27 H27B 110.5 . . ?
C26 C27 H27A 110.5 . . ?
C26 C27 H27B 110.5 . . ?
H27A C27 H27B 108.7 . . ?
O12 C28 H28A 110.4 . . ?
O12 C28 H28B 110.4 . . ?
O12 C28 C29 106.4(3) . . ?
H28A C28 H28B 108.6 . . ?
C29 C28 H28A 110.4 . . ?
C29 C28 H28B 110.4 . . ?
O9 C29 C28 108.2(3) 13_556 . ?
O9 C29 H29A 110.1 13_556 . ?
O9 C29 H29B 110.1 13_556 . ?
C28 C29 H29A 110.1 . . ?
C28 C29 H29B 110.1 . . ?
H29A C29 H29B 108.4 . . ?
N7 C30 C31 176.8(3) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C14 C36 H36 120.3 . . ?
C38 C36 C14 119.4(3) . . ?
C38 C36 H36 120.3 . . ?
C5 C37 C14 119.2(3) . . ?
C5 C37 H37 120.4 . . ?
C14 C37 H37 120.4 . . ?
C6 C38 O6 119.3(3) . . ?
C6 C38 C36 122.2(3) . . ?
C36 C38 O6 118.3(3) . . ?
O11 Li1 O9 155.0(3) . 13_556 ?
O12 Li1 O9 78.0(2) . 13_556 ?
O12 Li1 O11 77.4(2) . . ?
O12 Li1 N7 126.2(3) . . ?
O13 Li1 O9 98.4(3) . 13_556 ?
O13 Li1 O11 98.9(3) . . ?
O13 Li1 O12 123.1(3) . . ?
O13 Li1 N7 110.6(3) . . ?
N7 Li1 O9 98.7(2) . 13_556 ?
N7 Li1 O11 92.0(2) . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C33 C32 H32A 109.5 . . ?
C33 C32 H32B 109.5 . . ?
C33 C32 H32C 109.5 . . ?
N8 C33 C32 178.5(5) . . ?
N9 C34 C35 178.7(5) . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C15 C16 O3 4.4(4) . . . . ?
O1 C15 C16 C17 179.1(3) . . . . ?
O1 C15 C20 O5 -3.4(4) . . . . ?
O1 C15 C20 C19 -178.6(3) . . . . ?
O2 C6 C38 O6 5.9(4) . . . . ?
O2 C6 C38 C36 179.8(3) . . . . ?
O3 C16 C17 C18 175.4(3) . . . . ?
O4 C5 C6 O2 -5.1(4) . . . . ?
O4 C5 C6 C38 173.1(2) . . . . ?
O4 C5 C37 C14 -174.5(3) . . . . ?
O7 C10 C11 O8 67.3(3) . . . . ?
O8 C12 C13 O9 73.0(4) . . . . ?
O10 C24 C25 O11 73.5(3) . . . . ?
O11 C26 C27 O12 56.0(4) . . . . ?
O12 C28 C29 O9 -57.7(4) . . . 13_556 ?
O14 Cl1 O13 Li1 -144.3(3) . . . . ?
O15 Cl1 O13 Li1 96.5(3) . . . . ?
O16 Cl1 O13 Li1 -24.1(4) . . . . ?
C5 O4 C21 N4 5.9(4) . . . . ?
C5 O4 C21 N5 -176.3(2) . . . . ?
C5 C6 C38 O6 -172.1(2) . . . . ?
C5 C6 C38 C36 1.8(4) . . . . ?
C6 C5 C37 C14 -1.0(5) . . . . ?
C7 O6 C38 C6 -78.9(4) . . . . ?
C7 O6 C38 C36 106.9(3) . . . . ?
C7 N1 C9 O7 -179.8(3) . . . . ?
C7 N1 C9 N2 -0.8(4) . . . . ?
C7 N3 C8 O5 179.8(2) . . . . ?
C7 N3 C8 N2 -0.3(4) . . . . ?
C8 O5 C20 C15 90.0(3) . . . . ?
C8 O5 C20 C19 -94.7(3) . . . . ?
C8 N2 C9 O7 -179.8(2) . . . . ?
C8 N2 C9 N1 1.2(4) . . . . ?
C8 N3 C7 O6 -179.2(3) . . . . ?
C8 N3 C7 N1 0.7(4) . . . . ?
C9 O7 C10 C11 162.7(3) . . . . ?
C9 N1 C7 O6 179.7(3) . . . . ?
C9 N1 C7 N3 -0.2(4) . . . . ?
C9 N2 C8 O5 179.4(2) . . . . ?
C9 N2 C8 N3 -0.5(4) . . . . ?
C10 O7 C9 N1 -4.5(4) . . . . ?
C10 O7 C9 N2 176.5(2) . . . . ?
C11 O8 C12 C13 66.7(4) . . . . ?
C12 O8 C11 C10 155.3(3) . . . . ?
C14 C36 C38 O6 172.4(3) . . . . ?
C14 C36 C38 C6 -1.6(5) . . . . ?
C15 C16 C17 C18 0.7(5) . . . . ?
C16 O3 C22 N4 -8.8(4) . . . . ?
C16 O3 C22 N6 172.8(3) . . . . ?
C16 C15 C20 O5 177.1(2) . . . . ?
C16 C15 C20 C19 1.9(4) . . . . ?
C16 C17 C18 C19 -0.5(5) . . . . ?
C17 C18 C19 C20 1.1(5) . . . . ?
C18 C19 C20 O5 -177.0(3) . . . . ?
C18 C19 C20 C15 -1.8(5) . . . . ?
C20 O5 C8 N2 174.9(2) . . . . ?
C20 O5 C8 N3 -5.1(4) . . . . ?
C20 C15 C16 O3 -176.1(2) . . . . ?
C20 C15 C16 C17 -1.4(4) . . . . ?
C21 O4 C5 C6 78.6(3) . . . . ?
C21 O4 C5 C37 -107.6(3) . . . . ?
C21 N4 C22 O3 -179.0(2) . . . . ?
C21 N4 C22 N6 -0.9(4) . . . . ?
C21 N5 C23 O10 176.8(2) . . . . ?
C21 N5 C23 N6 -2.8(4) . . . . ?
C22 O3 C16 C15 -79.4(3) . . . . ?
C22 O3 C16 C17 105.7(3) . . . . ?
C22 N4 C21 O4 176.8(2) . . . . ?
C22 N4 C21 N5 -0.5(4) . . . . ?
C22 N6 C23 O10 -177.9(2) . . . . ?
C22 N6 C23 N5 1.7(4) . . . . ?
C23 O10 C24 C25 -177.8(2) . . . . ?
C23 N5 C21 O4 -175.2(2) . . . . ?
C23 N5 C21 N4 2.2(4) . . . . ?
C23 N6 C22 O3 178.6(2) . . . . ?
C23 N6 C22 N4 0.4(4) . . . . ?
C24 O10 C23 N5 -172.6(2) . . . . ?
C24 O10 C23 N6 7.0(4) . . . . ?
C25 O11 C26 C27 -176.0(3) . . . . ?
C26 O11 C25 C24 -168.2(2) . . . . ?
C27 O12 C28 C29 -176.3(3) . . . . ?
C28 O12 C27 C26 179.6(3) . . . . ?
C29 O9 C13 C12 -160.7(3) 13_556 . . . ?
C36 C14 C37 C5 1.2(5) . . . . ?
C37 C5 C6 O2 -178.7(3) . . . . ?
C37 C5 C6 C38 -0.5(4) . . . . ?
C37 C14 C36 C38 0.0(5) . . . . ?
C38 O6 C7 N1 -179.9(3) . . . . ?
C38 O6 C7 N3 0.1(4) . . . . ?
Li1 O9 C13 C12 73.4(3) 13_556 . . . ?
Li1 O11 C25 C24 62.2(3) . . . . ?
Li1 O11 C26 C27 -40.5(3) . . . . ?
Li1 O12 C27 C26 -46.3(4) . . . . ?
Li1 O12 C28 C29 48.9(4) . . . . ?

_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.306
_oxdiff_exptl_absorpt_empirical_full_min 0.237
####################################################################### 
# 
# 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_a_sq
_database_code_depnum_ccdc_archive 'CCDC 2417979'
loop_
_audit_author_name
_audit_author_address
'Mi wenhui'
;Chinese Academy of Aciences
China
;
_audit_update_record             
;
2025-01-19 deposited with the CCDC.	2026-03-06 downloaded from the CCDC.
;
_audit_creation_date             2018-03-26
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C56 H56 Br4 Ca2 N12 O20'
_chemical_formula_sum            'C56 H56 Br4 Ca2 N12 O20'
_chemical_formula_weight         1616.92
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ca Ca 0.2262 0.3064 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y-1/2, z-1/2'

_cell_length_a                   19.0358(6)
_cell_length_b                   24.8790(7)
_cell_length_c                   18.4923(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     8757.8(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    13229
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      29.6660
_cell_measurement_theta_min      2.1200
_shelx_estimated_absorpt_T_max   0.887
_shelx_estimated_absorpt_T_min   0.710
_exptl_absorpt_coefficient_mu    2.016
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.42876
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.9d (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.226
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3264
_exptl_crystal_size_max          0.182
_exptl_crystal_size_mid          0.112
_exptl_crystal_size_min          0.061
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0861
_diffrn_reflns_av_unetI/netI     0.0751
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            57836
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_min         1.535
_diffrn_ambient_temperature      173.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'MM007-HF CCD(Saturn 724+)'
_diffrn_measurement_method       'ω scans at fixed χ = 45°'
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating Anode'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5439
_reflns_number_total             10247
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.9d (Rigaku OD, 2015)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrysAlisPro 1.171.39.9d (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'CIFTAB (Sheldrick, 2014)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         2.636
_refine_diff_density_min         -0.769
_refine_diff_density_rms         0.139
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     453
_refine_ls_number_reflns         10247
_refine_ls_number_restraints     88
_refine_ls_R_factor_all          0.1582
_refine_ls_R_factor_gt           0.0931
_refine_ls_restrained_S_all      1.048
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1709P)²+1.9464P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2590
_refine_ls_wR_factor_ref         0.2974
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
2. Restrained distances
 C3-C2A = C3-C2
 1.54 with sigma of 0.01
 O1-C1A
 1.43 with sigma of 0.01
 O1-C1
 1.43 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
C1 \\sim O1 \\sim C2 \\sim C2A \\sim C1A \\sim C3: within 1.7A with sigma of
0.02 and sigma for terminal atoms of 0.04
Uanis(C1) \\sim Ueq, Uanis(O1) \\sim Ueq, Uanis(C2) \\sim Ueq, Uanis(C2A) \\sim
Ueq, Uanis(C1A) \\sim Ueq, Uanis(C3) \\sim Ueq: with sigma of 0.01 and sigma
for terminal atoms of 0.02
4. Others
 Sof(H3BC)=Sof(H3BD)=Sof(C2A)=Sof(H2AA)=Sof(H2AB)=1-FVAR(1)
 Sof(C2)=Sof(H2A)=Sof(H2B)=Sof(H3AA)=Sof(H3AB)=FVAR(1)
 Sof(C1A)=Sof(H1AA)=Sof(H1AB)=1-FVAR(2)
 Sof(C1)=Sof(H1A)=Sof(H1B)=FVAR(2)
5.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C3(H3AA,H3AB), C3(H3BC,H3BD), C4(H4A,H4B), C5(H5A,
 H5B), C24(H24A,H24B), C25(H25A,H25B), C26(H26A,H26B), C27(H27A,H27B), C28(H28A,
 H28B), C2A(H2AA,H2AB), C1A(H1AA,H1AB)
5.b Aromatic/amide H refined with riding coordinates:
 C10(H10), C11(H11), C12(H12), C14(H14), C19(H19), C20(H20), C21(H21), C23(H23)
;
_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
Br1 Br 0.58127(7) 0.750000 0.08239(7) 0.0833(4) Uani 1 2 d S T P . .
C1 C 0.3691(10) 0.7289(6) 0.0085(15) 0.104(6) Uani 0.56(3) 1 d D U . A 1
H1A H 0.324196 0.717666 -0.013973 0.125 Uiso 0.56(3) 1 calc R . . A 1
H1B H 0.366701 0.717663 0.059792 0.125 Uiso 0.56(3) 1 calc R . . A 1
O1 O 0.4235(3) 0.6965(3) -0.0248(3) 0.0852(16) Uani 1 1 d D U . . .
Ca1 Ca 0.52640(9) 0.750000 -0.05951(11) 0.0499(5) Uani 1 2 d S T P A .
N1 N 0.6097(3) 0.5045(2) 0.1189(3) 0.0509(13) Uani 1 1 d . . . . .
O2 O 0.5451(3) 0.64977(19) -0.0655(3) 0.0680(14) Uani 1 1 d . . . . .
Br2 Br 0.66005(5) 0.750000 -0.13915(6) 0.0628(3) Uani 1 2 d S T P . .
N2 N 0.7017(3) 0.5022(2) 0.2049(3) 0.0471(12) Uani 1 1 d . . . . .
Ca2 Ca 0.58895(10) 0.750000 0.71912(12) 0.0565(5) Uani 1 2 d S T P . .
C2 C 0.4302(12) 0.6448(9) -0.0092(18) 0.098(5) Uani 0.43(3) 1 d D U . A 1
H2A H 0.385088 0.626603 -0.019896 0.117 Uiso 0.43(3) 1 calc R . . A 1
H2B H 0.438996 0.641153 0.043296 0.117 Uiso 0.43(3) 1 calc R . . A 1
N3 N 0.7029(3) 0.5679(2) 0.1117(3) 0.0534(14) Uani 1 1 d . . . . .
C3 C 0.4888(5) 0.6155(4) -0.0500(7) 0.109(3) Uani 1 1 d D U . . .
H3AA H 0.505737 0.584996 -0.020363 0.131 Uiso 0.43(3) 1 calc R . . A 1
H3AB H 0.469735 0.600759 -0.095697 0.131 Uiso 0.43(3) 1 calc R . . A 1
H3BC H 0.494308 0.601153 -0.000369 0.131 Uiso 0.57(3) 1 calc R . . A 2
H3BD H 0.489638 0.584717 -0.083908 0.131 Uiso 0.57(3) 1 calc R . . A 2
Br3 Br 0.71720(7) 0.750000 0.64481(9) 0.0993(5) Uani 1 2 d S T P . .
O3 O 0.6130(2) 0.56530(18) 0.0292(3) 0.0603(12) Uani 1 1 d . . . . .
N4 N 0.7276(3) 0.4980(2) 0.4513(3) 0.0504(13) Uani 1 1 d . . . . .
Br4 Br 0.46003(4) 0.750000 0.79968(5) 0.0496(3) Uani 1 2 d S T P . .
C4 C 0.6124(5) 0.6215(3) -0.0756(4) 0.075(2) Uani 1 1 d . . . . .
H4A H 0.603601 0.587417 -0.101696 0.090 Uiso 1 1 calc R . . . .
H4B H 0.643464 0.643900 -0.106206 0.090 Uiso 1 1 calc R . . . .
O4 O 0.6092(3) 0.44286(19) 0.2050(3) 0.0643(13) Uani 1 1 d . . . . .
N5 N 0.6456(3) 0.5010(2) 0.5484(3) 0.0571(14) Uani 1 1 d . . . . .
O5 O 0.6359(3) 0.4383(2) 0.4625(3) 0.0736(15) Uani 1 1 d . . . . .
C5 C 0.6486(4) 0.6096(3) -0.0073(4) 0.066(2) Uani 1 1 d . . . . .
H5A H 0.698028 0.599681 -0.017157 0.079 Uiso 1 1 calc R . . . .
H5B H 0.648359 0.641807 0.024074 0.079 Uiso 1 1 calc R . . . .
C6 C 0.6432(4) 0.5451(3) 0.0880(4) 0.0501(15) Uani 1 1 d . . . . .
O6 O 0.6584(2) 0.56237(19) 0.6357(2) 0.0587(12) Uani 1 1 d . . . . .
N6 N 0.7410(3) 0.5628(2) 0.5457(3) 0.0565(14) Uani 1 1 d . . . . .
C7 C 0.6423(3) 0.4857(2) 0.1747(3) 0.0473(15) Uani 1 1 d . . . . .
O7 O 0.5996(2) 0.65226(19) 0.7327(3) 0.0629(13) Uani 1 1 d . . . . .
O8 O 0.5244(3) 0.6980(2) 0.6278(3) 0.0748(15) Uani 1 1 d . . . . .
C8 C 0.7290(3) 0.5445(3) 0.1705(4) 0.0492(16) Uani 1 1 d . . . . .
O9 O 0.8163(3) 0.5606(2) 0.4530(3) 0.0681(14) Uani 1 1 d . . . . .
C9 C 0.6337(3) 0.4183(3) 0.2686(4) 0.0505(16) Uani 1 1 d . . . . .
O10 O 0.7881(2) 0.56792(18) 0.1943(3) 0.0605(12) Uani 1 1 d . . . . .
C10 C 0.6541(3) 0.3650(3) 0.2649(5) 0.0608(19) Uani 1 1 d . . . . .
H10 H 0.654401 0.346728 0.219819 0.073 Uiso 1 1 calc R . . . .
C11 C 0.6737(4) 0.3387(3) 0.3267(5) 0.070(2) Uani 1 1 d . . . . .
H11 H 0.689793 0.302608 0.323776 0.084 Uiso 1 1 calc R . . . .
C12 C 0.6706(3) 0.3640(3) 0.3934(5) 0.0607(19) Uani 1 1 d . . . . .
H12 H 0.682684 0.345177 0.436304 0.073 Uiso 1 1 calc R . . . .
C13 C 0.6494(4) 0.4171(3) 0.3962(4) 0.0554(18) Uani 1 1 d . . . . .
C14 C 0.6298(3) 0.4455(2) 0.3343(3) 0.0447(14) Uani 1 1 d . . . . .
H14 H 0.614502 0.481762 0.336884 0.054 Uiso 1 1 calc R . . . .
C15 C 0.6704(4) 0.4823(3) 0.4885(4) 0.0525(16) Uani 1 1 d . . . . .
C16 C 0.6842(3) 0.5417(3) 0.5731(4) 0.0518(16) Uani 1 1 d . . . . .
C17 C 0.7581(3) 0.5399(3) 0.4833(4) 0.0518(16) Uani 1 1 d . . . . .
C18 C 0.8369(4) 0.5467(3) 0.3818(4) 0.0586(18) Uani 1 1 d . . . . .
C19 C 0.9054(4) 0.5268(3) 0.3742(4) 0.0617(19) Uani 1 1 d . . . . .
H19 H 0.933035 0.518721 0.415551 0.074 Uiso 1 1 calc R . . . .
C20 C 0.9318(4) 0.5190(3) 0.3060(4) 0.0615(19) Uani 1 1 d . . . . .
H20 H 0.978351 0.506030 0.299898 0.074 Uiso 1 1 calc R . . . .
C21 C 0.8910(3) 0.5301(3) 0.2463(4) 0.0615(19) Uani 1 1 d . . . . .
H21 H 0.908553 0.524141 0.198909 0.074 Uiso 1 1 calc R . . . .
C22 C 0.8240(3) 0.5499(3) 0.2567(4) 0.0525(16) Uani 1 1 d . . . . .
C23 C 0.7955(3) 0.5588(2) 0.3238(4) 0.0493(15) Uani 1 1 d . . . . .
H23 H 0.749290 0.572575 0.329619 0.059 Uiso 1 1 calc R . . . .
C24 C 0.6963(4) 0.6077(3) 0.6657(4) 0.0634(19) Uani 1 1 d . . . . .
H24A H 0.692999 0.638978 0.632841 0.076 Uiso 1 1 calc R . . . .
H24B H 0.746528 0.598408 0.671967 0.076 Uiso 1 1 calc R . . . .
C25 C 0.6641(4) 0.6209(3) 0.7373(4) 0.0654(19) Uani 1 1 d . . . . .
H25A H 0.653921 0.586963 0.763156 0.079 Uiso 1 1 calc R . . . .
H25B H 0.698760 0.641204 0.766392 0.079 Uiso 1 1 calc R . . . .
C26 C 0.5402(4) 0.6245(3) 0.7050(5) 0.073(2) Uani 1 1 d . . . . .
H26A H 0.498459 0.633052 0.734718 0.087 Uiso 1 1 calc R . . . .
H26B H 0.548485 0.585240 0.707850 0.087 Uiso 1 1 calc R . . . .
C27 C 0.5273(4) 0.6394(3) 0.6314(5) 0.075(2) Uani 1 1 d . . . . .
H27A H 0.482353 0.623808 0.614692 0.090 Uiso 1 1 calc R . . . .
H27B H 0.565471 0.625773 0.599987 0.090 Uiso 1 1 calc R . . . .
C28 C 0.4979(7) 0.7200(4) 0.5683(7) 0.126(4) Uani 1 1 d . . . . .
H28A H 0.448985 0.707303 0.562137 0.151 Uiso 1 1 calc R . . . .
H28B H 0.525291 0.707302 0.526148 0.151 Uiso 1 1 calc R . . . .
C2A C 0.4190(6) 0.6435(6) -0.0558(15) 0.090(5) Uani 0.57(3) 1 d D U . A 2
H2AA H 0.405124 0.646244 -0.107291 0.109 Uiso 0.57(3) 1 calc R . . A 2
H2AB H 0.382659 0.622381 -0.030132 0.109 Uiso 0.57(3) 1 calc R . . A 2
C1A C 0.3558(7) 0.7197(9) -0.0307(18) 0.083(6) Uani 0.44(3) 1 d D U . A 2
H1AA H 0.326558 0.706964 0.010122 0.100 Uiso 0.44(3) 1 calc R . . A 2
H1AB H 0.333657 0.706966 -0.075991 0.100 Uiso 0.44(3) 1 calc R . . 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
Br1 Ca1 2.824(2) . ?
C1 C1 1.05(3) 7_575 ?
C1 O1 1.451(9) . ?
O1 Ca1 2.454(5) . ?
O1 C2 1.32(2) . ?
O1 C2A 1.440(19) . ?
O1 C1A 1.418(9) . ?
Ca1 O2 2.521(5) 7_575 ?
Ca1 O2 2.521(5) . ?
Ca1 Br2 2.940(2) . ?
Ca1 Ca2 4.263(3) 1_554 ?
Ca1 Br4 2.894(2) 1_554 ?
N1 C6 1.325(8) . ?
N1 C7 1.292(8) . ?
O2 C3 1.400(10) . ?
O2 C4 1.473(10) . ?
Br2 Ca2 2.950(2) 1_554 ?
N2 C7 1.326(8) . ?
N2 C8 1.335(8) . ?
Ca2 Br3 2.802(2) . ?
Ca2 Br4 2.871(2) . ?
Ca2 O7 2.453(5) . ?
Ca2 O7 2.453(5) 7_575 ?
Ca2 O8 2.457(6) . ?
Ca2 O8 2.457(6) 7_575 ?
C2 C3 1.530(10) . ?
N3 C6 1.343(8) . ?
N3 C8 1.330(9) . ?
C3 C2A 1.504(9) . ?
O3 C5 1.458(8) . ?
O3 C6 1.328(8) . ?
N4 C15 1.348(8) . ?
N4 C17 1.331(8) . ?
C4 C5 1.469(11) . ?
O4 C7 1.360(7) . ?
O4 C9 1.405(8) . ?
N5 C15 1.290(8) . ?
N5 C16 1.332(9) . ?
O5 C13 1.359(8) . ?
O5 C15 1.364(8) . ?
O6 C16 1.358(8) . ?
O6 C24 1.449(8) . ?
N6 C16 1.305(9) . ?
N6 C17 1.328(8) . ?
O7 C25 1.457(8) . ?
O7 C26 1.421(9) . ?
O8 C27 1.459(10) . ?
O8 C28 1.329(11) . ?
C8 O10 1.341(7) . ?
O9 C17 1.344(8) . ?
O9 C18 1.417(8) . ?
C9 C10 1.384(9) . ?
C9 C14 1.392(9) . ?
O10 C22 1.414(8) . ?
C10 C11 1.367(11) . ?
C11 C12 1.386(11) . ?
C12 C13 1.382(10) . ?
C13 C14 1.396(9) . ?
C18 C19 1.402(10) . ?
C18 C23 1.365(10) . ?
C19 C20 1.371(10) . ?
C20 C21 1.377(10) . ?
C21 C22 1.381(9) . ?
C22 C23 1.372(9) . ?
C24 C25 1.495(10) . ?
C26 C27 1.431(12) . ?
C28 C28 1.49(2) 7_575 ?
C1A C1A 1.51(4) 7_575 ?

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 C1 O1 123.8(7) 7_575 . ?
C1 O1 Ca1 112.3(8) . . ?
C2 O1 C1 121.1(10) . . ?
C2 O1 Ca1 120.5(9) . . ?
C2A O1 Ca1 116.1(8) . . ?
C1A O1 Ca1 118.9(10) . . ?
C1A O1 C2A 106.8(13) . . ?
Br1 Ca1 Br2 98.36(6) . . ?
Br1 Ca1 Ca2 142.08(7) . 1_554 ?
Br1 Ca1 Br4 175.82(8) . 1_554 ?
O1 Ca1 Br1 92.98(16) . . ?
O1 Ca1 Br1 92.98(16) 7_575 . ?
O1 Ca1 O1 65.8(3) . 7_575 ?
O1 Ca1 O2 131.4(2) . 7_575 ?
O1 Ca1 O2 131.4(2) 7_575 . ?
O1 Ca1 O2 65.62(19) 7_575 7_575 ?
O1 Ca1 O2 65.62(19) . . ?
O1 Ca1 Br2 145.26(16) 7_575 . ?
O1 Ca1 Br2 145.26(16) . . ?
O1 Ca1 Ca2 118.31(16) 7_575 1_554 ?
O1 Ca1 Ca2 118.31(16) . 1_554 ?
O1 Ca1 Br4 83.52(15) 7_575 1_554 ?
O1 Ca1 Br4 83.52(15) . 1_554 ?
O2 Ca1 Br1 89.36(12) . . ?
O2 Ca1 Br1 89.36(12) 7_575 . ?
O2 Ca1 O2 163.0(3) . 7_575 ?
O2 Ca1 Br2 81.71(14) 7_575 . ?
O2 Ca1 Br2 81.71(14) . . ?
O2 Ca1 Ca2 85.31(13) . 1_554 ?
O2 Ca1 Ca2 85.31(13) 7_575 1_554 ?
O2 Ca1 Br4 91.25(12) 7_575 1_554 ?
O2 Ca1 Br4 91.25(12) . 1_554 ?
Br2 Ca1 Ca2 43.72(4) . 1_554 ?
Br4 Ca1 Br2 85.82(6) 1_554 . ?
Br4 Ca1 Ca2 42.10(4) 1_554 1_554 ?
C7 N1 C6 112.9(5) . . ?
C3 O2 Ca1 119.0(6) . . ?
C3 O2 C4 113.7(6) . . ?
C4 O2 Ca1 126.9(4) . . ?
Ca1 Br2 Ca2 92.75(6) . 1_554 ?
C7 N2 C8 112.0(5) . . ?
Br2 Ca2 Ca1 43.53(4) 1_556 1_556 ?
Br3 Ca2 Ca1 135.59(8) . 1_556 ?
Br3 Ca2 Br2 92.06(7) . 1_556 ?
Br3 Ca2 Br4 178.11(9) . . ?
Br4 Ca2 Ca1 42.52(4) . 1_556 ?
Br4 Ca2 Br2 86.06(6) . 1_556 ?
O7 Ca2 Ca1 85.70(13) . 1_556 ?
O7 Ca2 Ca1 85.70(13) 7_575 1_556 ?
O7 Ca2 Br2 82.60(13) 7_575 1_556 ?
O7 Ca2 Br2 82.60(13) . 1_556 ?
O7 Ca2 Br3 88.73(12) 7_575 . ?
O7 Ca2 Br3 88.73(12) . . ?
O7 Ca2 Br4 91.03(12) . . ?
O7 Ca2 Br4 91.03(12) 7_575 . ?
O7 Ca2 O7 164.9(2) 7_575 . ?
O7 Ca2 O8 129.34(19) . 7_575 ?
O7 Ca2 O8 65.76(18) . . ?
O7 Ca2 O8 65.76(18) 7_575 7_575 ?
O7 Ca2 O8 129.34(19) 7_575 . ?
O8 Ca2 Ca1 121.34(15) . 1_556 ?
O8 Ca2 Ca1 121.34(15) 7_575 1_556 ?
O8 Ca2 Br2 147.15(14) 7_575 1_556 ?
O8 Ca2 Br2 147.15(14) . 1_556 ?
O8 Ca2 Br3 95.67(15) . . ?
O8 Ca2 Br3 95.67(15) 7_575 . ?
O8 Ca2 Br4 85.93(14) . . ?
O8 Ca2 Br4 85.93(14) 7_575 . ?
O8 Ca2 O8 63.6(3) 7_575 . ?
O1 C2 C3 115.2(16) . . ?
C8 N3 C6 113.5(6) . . ?
O2 C3 C2 111.7(11) . . ?
O2 C3 C2A 112.3(9) . . ?
C6 O3 C5 117.6(5) . . ?
C17 N4 C15 110.6(5) . . ?
Ca2 Br4 Ca1 95.38(6) . 1_556 ?
C5 C4 O2 113.3(6) . . ?
C7 O4 C9 122.1(5) . . ?
C15 N5 C16 111.5(6) . . ?
C13 O5 C15 122.6(5) . . ?
O3 C5 C4 109.4(7) . . ?
N1 C6 N3 126.0(6) . . ?
N1 C6 O3 115.7(6) . . ?
O3 C6 N3 118.3(6) . . ?
C16 O6 C24 116.2(5) . . ?
C16 N6 C17 111.6(6) . . ?
N1 C7 N2 129.4(6) . . ?
N1 C7 O4 112.9(5) . . ?
N2 C7 O4 117.6(6) . . ?
C25 O7 Ca2 127.4(4) . . ?
C26 O7 Ca2 112.3(4) . . ?
C26 O7 C25 115.5(5) . . ?
C27 O8 Ca2 118.4(5) . . ?
C28 O8 Ca2 122.7(6) . . ?
C28 O8 C27 117.7(7) . . ?
N2 C8 O10 120.8(6) . . ?
N3 C8 N2 126.1(6) . . ?
N3 C8 O10 113.1(6) . . ?
C17 O9 C18 121.5(5) . . ?
C10 C9 O4 118.0(7) . . ?
C10 C9 C14 121.5(7) . . ?
C14 C9 O4 120.1(6) . . ?
C8 O10 C22 122.4(5) . . ?
C11 C10 C9 119.6(7) . . ?
C10 C11 C12 120.9(7) . . ?
C13 C12 C11 118.7(7) . . ?
O5 C13 C12 117.5(7) . . ?
O5 C13 C14 119.5(7) . . ?
C12 C13 C14 122.0(7) . . ?
C9 C14 C13 117.2(6) . . ?
N4 C15 O5 116.2(6) . . ?
N5 C15 N4 129.0(6) . . ?
N5 C15 O5 114.6(6) . . ?
N5 C16 O6 112.4(6) . . ?
N6 C16 N5 129.1(6) . . ?
N6 C16 O6 118.6(6) . . ?
N4 C17 O9 118.3(6) . . ?
N6 C17 N4 128.0(6) . . ?
N6 C17 O9 113.5(6) . . ?
C19 C18 O9 116.0(7) . . ?
C23 C18 O9 121.1(6) . . ?
C23 C18 C19 122.4(7) . . ?
C20 C19 C18 118.9(7) . . ?
C19 C20 C21 120.1(7) . . ?
C20 C21 C22 118.7(7) . . ?
C21 C22 O10 116.4(6) . . ?
C23 C22 O10 119.8(6) . . ?
C23 C22 C21 123.3(7) . . ?
C18 C23 C22 116.6(6) . . ?
O6 C24 C25 107.8(6) . . ?
O7 C25 C24 114.3(6) . . ?
O7 C26 C27 110.6(6) . . ?
C26 C27 O8 108.0(7) . . ?
O8 C28 C28 114.4(5) . 7_575 ?
O1 C2A C3 110.0(11) . . ?
O1 C1A C1A 114.1(10) . 7_575 ?

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
C1 C1 O1 Ca1 11.3(14) 7_575 . . . ?
C1 C1 O1 C2 164.0(18) 7_575 . . . ?
C1 O1 C2 C3 178(2) . . . . ?
O1 C2 C3 O2 31(3) . . . . ?
Ca1 O1 C2 C3 -31(3) . . . . ?
Ca1 O1 C2A C3 46.1(19) . . . . ?
Ca1 O1 C1A C1A -22.0(15) . . . 7_575 ?
Ca1 O2 C3 C2 -17.6(18) . . . . ?
Ca1 O2 C3 C2A 19.2(15) . . . . ?
Ca1 O2 C4 C5 89.3(7) . . . . ?
O2 C3 C2A O1 -41(2) . . . . ?
O2 C4 C5 O3 74.4(7) . . . . ?
N2 C8 O10 C22 -0.8(9) . . . . ?
Ca2 O7 C25 C24 -83.0(7) . . . . ?
Ca2 O7 C26 C27 54.5(7) . . . . ?
Ca2 O8 C27 C26 26.5(8) . . . . ?
Ca2 O8 C28 C28 -11.6(8) . . . 7_575 ?
N3 C8 O10 C22 179.1(6) . . . . ?
C3 O2 C4 C5 -83.2(9) . . . . ?
C4 O2 C3 C2 155.6(16) . . . . ?
C4 O2 C3 C2A -167.6(13) . . . . ?
O4 C9 C10 C11 -175.6(6) . . . . ?
O4 C9 C14 C13 174.5(5) . . . . ?
O5 C13 C14 C9 -169.3(5) . . . . ?
C5 O3 C6 N1 -179.1(6) . . . . ?
C5 O3 C6 N3 2.4(9) . . . . ?
C6 N1 C7 N2 2.0(10) . . . . ?
C6 N1 C7 O4 -177.9(5) . . . . ?
C6 N3 C8 N2 0.7(9) . . . . ?
C6 N3 C8 O10 -179.1(5) . . . . ?
C6 O3 C5 C4 172.7(6) . . . . ?
O6 C24 C25 O7 -79.9(8) . . . . ?
C7 N1 C6 N3 -3.3(10) . . . . ?
C7 N1 C6 O3 178.4(6) . . . . ?
C7 N2 C8 N3 -1.8(9) . . . . ?
C7 N2 C8 O10 178.0(6) . . . . ?
C7 O4 C9 C10 -118.1(7) . . . . ?
C7 O4 C9 C14 69.0(8) . . . . ?
O7 C26 C27 O8 -52.0(8) . . . . ?
C8 N2 C7 N1 0.4(10) . . . . ?
C8 N2 C7 O4 -179.8(6) . . . . ?
C8 N3 C6 N1 2.1(9) . . . . ?
C8 N3 C6 O3 -179.6(6) . . . . ?
C8 O10 C22 C21 116.3(7) . . . . ?
C8 O10 C22 C23 -71.7(8) . . . . ?
O9 C18 C19 C20 -171.8(6) . . . . ?
O9 C18 C23 C22 172.0(5) . . . . ?
C9 O4 C7 N1 -176.3(6) . . . . ?
C9 O4 C7 N2 3.8(9) . . . . ?
C9 C10 C11 C12 2.9(10) . . . . ?
O10 C22 C23 C18 -171.7(5) . . . . ?
C10 C9 C14 C13 1.9(9) . . . . ?
C10 C11 C12 C13 -2.2(10) . . . . ?
C11 C12 C13 O5 169.7(6) . . . . ?
C11 C12 C13 C14 1.4(10) . . . . ?
C12 C13 C14 C9 -1.2(9) . . . . ?
C13 O5 C15 N4 -11.8(10) . . . . ?
C13 O5 C15 N5 172.2(7) . . . . ?
C14 C9 C10 C11 -2.8(10) . . . . ?
C15 N4 C17 N6 4.7(10) . . . . ?
C15 N4 C17 O9 179.9(6) . . . . ?
C15 N5 C16 O6 179.3(5) . . . . ?
C15 N5 C16 N6 -1.2(10) . . . . ?
C15 O5 C13 C12 121.6(7) . . . . ?
C15 O5 C13 C14 -69.8(9) . . . . ?
C16 N5 C15 N4 0.9(10) . . . . ?
C16 N5 C15 O5 176.2(6) . . . . ?
C16 O6 C24 C25 -174.7(5) . . . . ?
C16 N6 C17 N4 -5.0(10) . . . . ?
C16 N6 C17 O9 179.6(6) . . . . ?
C17 N4 C15 N5 -2.5(10) . . . . ?
C17 N4 C15 O5 -177.7(6) . . . . ?
C17 N6 C16 N5 3.0(10) . . . . ?
C17 N6 C16 O6 -177.5(5) . . . . ?
C17 O9 C18 C19 -125.3(7) . . . . ?
C17 O9 C18 C23 62.7(9) . . . . ?
C18 O9 C17 N4 13.2(9) . . . . ?
C18 O9 C17 N6 -170.9(6) . . . . ?
C18 C19 C20 C21 -1.0(11) . . . . ?
C19 C18 C23 C22 0.5(9) . . . . ?
C19 C20 C21 C22 1.2(11) . . . . ?
C20 C21 C22 O10 171.1(6) . . . . ?
C20 C21 C22 C23 -0.7(10) . . . . ?
C21 C22 C23 C18 -0.2(9) . . . . ?
C23 C18 C19 C20 0.1(10) . . . . ?
C24 O6 C16 N5 -178.8(6) . . . . ?
C24 O6 C16 N6 1.6(8) . . . . ?
C25 O7 C26 C27 -102.8(8) . . . . ?
C26 O7 C25 C24 70.3(9) . . . . ?
C27 O8 C28 C28 -179.0(5) . . . 7_575 ?
C28 O8 C27 C26 -165.5(9) . . . . ?
C2A O1 C1A C1A -155.8(11) . . . 7_575 ?
C1A O1 C2A C3 -178.6(18) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
