# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2021

####################################################################### 
# 
# 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 
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data_190320_hb_mzp5_0m
_database_code_depnum_ccdc_archive 'CCDC 2065029'
loop_
_audit_author_name
_audit_author_address
'Ming Li'
;Zhejiang University
China
;
_audit_update_record             
;
2021-02-25 deposited with the CCDC.	2021-05-10 downloaded from the CCDC.
;
_audit_creation_date             2019-05-31
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'I, C55 H60 Br10 O10, C5 H9 N2'
_chemical_formula_sum            'C60 H69 Br10 I N2 O10'
_chemical_formula_weight         1904.17
_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'
I I -0.4742 1.8119 '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      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                   12.398(4)
_cell_length_b                   15.694(6)
_cell_length_c                   18.199(7)
_cell_angle_alpha                82.11(2)
_cell_angle_beta                 81.111(16)
_cell_angle_gamma                75.804(16)
_cell_volume                     3373(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9878
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      25.60
_cell_measurement_theta_min      2.522
_shelx_estimated_absorpt_T_max   0.279
_shelx_estimated_absorpt_T_min   0.107
_exptl_absorpt_coefficient_mu    6.452
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.2185
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1429 before and 0.0642 after correction. The Ratio of minimum to maximum transmission is 0.2931. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.875
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1852
_exptl_crystal_size_max          0.624
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.266
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0632
_diffrn_reflns_av_unetI/netI     0.0795
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            38804
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.391
_diffrn_reflns_theta_min         2.278
_diffrn_ambient_temperature      170.01
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9539
_reflns_number_total             13742
_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 v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_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         3.628
_refine_diff_density_min         -3.222
_refine_diff_density_rms         0.233
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.899
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     777
_refine_ls_number_reflns         13742
_refine_ls_number_restraints     129
_refine_ls_R_factor_all          0.1467
_refine_ls_R_factor_gt           0.1184
_refine_ls_restrained_S_all      0.911
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²+100.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2811
_refine_ls_wR_factor_ref         0.2997
_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
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 N1-C57 = C57-C58 = N2-C58
 1.4 with sigma of 0.02
 N1-C56 = N2-C60
 1.48 with sigma of 0.02
 N1-C59 = N2-C59
 1.4 with sigma of 0.02
 Br07-C41
 1.8 with sigma of 0.02
 C39-C38
 1.53 with sigma of 0.02
 Br3-C39
 1.8 with sigma of 0.02
 I0AA-C39
 2.9 with sigma of 0.02
 C58-C60 \\sim C60-C59
 with sigma of 0.02
 C59-C56 \\sim C56-C57
 with sigma of 0.02
3. Restrained planarity
 N1, C56, C57, C59
 with sigma of 0.1
 N2, C58, C59, C60
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
N1 \\sim N2 \\sim C56 \\sim C57 \\sim C58 \\sim C59 \\sim C60: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02
Br3 \\sim C38 \\sim C39: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(C56) \\sim Ueq, Uanis(N1) \\sim Ueq, Uanis(C57) \\sim Ueq, Uanis(C59)
\\sim Ueq, Uanis(C58) \\sim Ueq, Uanis(N2) \\sim Ueq, Uanis(C60) \\sim Ueq, :
with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C40) \\sim Ueq, Uanis(C41) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C51) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
5. Others
 Fixed Sof: I1(0.5) I1A(0.25) I0AA(0.25) H41A(0.75) H41B(0.75) H41C(0.25)
 H41D(0.25) Br07(0.75) Br1(0.25)
6.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C8(H8A,H8B), C15(H15A,H15B), C22(H22A,H22B), C29(H29A,H29B),
 C36(H36A,H36B), C37(H37A,H37B), C38(H38A,H38B), C39(H39A,H39B), C40(H40A,H40B),
  C41(H41A,H41B), C41(H41C,H41D), C42(H42A,H42B), C43(H43A,H43B), C44(H44A,
 H44B), C45(H45A,H45B), C46(H46A,H46B), C47(H47A,H47B), C48(H48A,H48B),
 C49(H49A,H49B), C50(H50A,H50B), C51(H51A,H51B), C52(H52A,H52B), C53(H53A,H53B),
  C54(H54A,H54B), C55(H55A,H55B)
6.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C6(H6), C10(H10), C13(H13), C17(H17), C20(H20), C24(H24), C27(H27),
 C31(H31), C34(H34), C57(H57), C58(H58), C59(H59)
6.c Idealised Me refined as rotating group:
 C56(H56A,H56B,H56C), C60(H60A,H60B,H60C)
;
_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 0.1035(2) 0.50058(18) 0.93337(14) 0.0848(7) Uani 0.5 1 d . . P . .
I1A I 0.6515(5) -0.0869(3) 0.6293(3) 0.0960(18) Uani 0.25 1 d . . P . .
I0AA I 0.6918(5) -0.0645(3) 0.6846(3) 0.0969(18) Uani 0.25 1 d D . P . .
Br00 Br 0.6927(2) 0.14612(12) 0.54928(12) 0.1194(10) Uani 1 1 d . . . . .
Br01 Br -0.27133(10) 0.46540(9) 0.86441(6) 0.0496(3) Uani 1 1 d . . . . .
Br02 Br -0.13036(12) 0.23194(10) 1.07179(8) 0.0630(4) Uani 1 1 d . . . . .
Br03 Br 0.40082(12) 0.34865(10) 0.35479(8) 0.0628(4) Uani 1 1 d . . . . .
Br3 Br 0.8390(3) -0.03595(18) 0.8678(2) 0.1588(14) Uani 1 1 d D U . . .
Br04 Br 0.47009(13) 0.63307(9) 0.89013(8) 0.0629(4) Uani 1 1 d . . . . .
Br05 Br 0.29103(18) 0.25790(12) 1.15965(9) 0.0823(5) Uani 1 1 d . . . . .
Br06 Br 0.3466(2) -0.11932(14) 0.66426(11) 0.0991(7) Uani 1 1 d . . . . .
Br0A Br 0.0080(3) 0.14921(19) 0.45211(14) 0.1473(13) Uani 1 1 d . . . . .
O1 O 0.4619(6) 0.4451(5) 0.8512(4) 0.0404(17) Uani 1 1 d . . . . .
O2 O 0.6300(6) 0.0955(5) 0.8011(5) 0.0450(18) Uani 1 1 d . . . . .
O3 O 0.2071(6) 0.6151(6) 0.6706(4) 0.050(2) Uani 1 1 d . . . . .
O4 O 0.5664(6) 0.3473(5) 0.5798(4) 0.0455(19) Uani 1 1 d . . . . .
O5 O -0.0751(7) 0.4189(6) 0.7334(4) 0.0478(19) Uani 1 1 d . . . . .
O6 O 0.1758(7) 0.4120(5) 0.4565(4) 0.0437(18) Uani 1 1 d . . . . .
O7 O -0.0783(6) 0.1650(5) 0.9125(4) 0.0401(17) Uani 1 1 d . . . . .
O8 O 0.0873(7) 0.1441(6) 0.6147(4) 0.050(2) Uani 1 1 d . . . . .
O9 O 0.2932(7) 0.2148(6) 0.9957(5) 0.053(2) Uani 1 1 d . . . . .
O10 O 0.3229(7) -0.0625(5) 0.8309(5) 0.050(2) Uani 1 1 d . . . . .
C1 C 0.5084(10) 0.1266(7) 0.9425(6) 0.041(2) Uani 1 1 d . . . . .
H1A H 0.573653 0.075477 0.940206 0.049 Uiso 1 1 calc R . . . .
H1B H 0.497385 0.147038 0.992832 0.049 Uiso 1 1 calc R . . . .
C2 C 0.5320(8) 0.2007(7) 0.8836(5) 0.032(2) Uani 1 1 d . . . . .
C3 C 0.4904(8) 0.2882(7) 0.8970(5) 0.036(2) Uani 1 1 d . . . . .
H3 H 0.452015 0.301886 0.944761 0.043 Uiso 1 1 calc R . . . .
C4 C 0.5040(8) 0.3564(6) 0.8413(5) 0.030(2) Uani 1 1 d . . . . .
C5 C 0.5611(7) 0.3394(6) 0.7712(5) 0.030(2) Uani 1 1 d . . . . .
C6 C 0.6042(8) 0.2523(7) 0.7582(6) 0.033(2) Uani 1 1 d . . . . .
H6 H 0.643589 0.238705 0.710638 0.039 Uiso 1 1 calc R . . . .
C7 C 0.5905(8) 0.1837(7) 0.8141(6) 0.033(2) Uani 1 1 d . . . . .
C8 C 0.5762(7) 0.4150(6) 0.7112(5) 0.0285(19) Uani 1 1 d . . . . .
H8A H 0.586739 0.464765 0.735198 0.034 Uiso 1 1 calc R . . . .
H8B H 0.644775 0.394932 0.676425 0.034 Uiso 1 1 calc R . . . .
C9 C 0.4771(8) 0.4471(6) 0.6672(5) 0.0282(19) Uani 1 1 d . . . . .
C10 C 0.3878(8) 0.5149(6) 0.6910(5) 0.032(2) Uani 1 1 d . . . . .
H10 H 0.389030 0.540061 0.735373 0.038 Uiso 1 1 calc R . . . .
C11 C 0.2971(8) 0.5462(7) 0.6507(5) 0.033(2) Uani 1 1 d . . . . .
C12 C 0.2934(8) 0.5115(7) 0.5851(5) 0.032(2) Uani 1 1 d . . . . .
C13 C 0.3828(8) 0.4439(7) 0.5614(5) 0.034(2) Uani 1 1 d . . . . .
H13 H 0.381397 0.418644 0.517092 0.041 Uiso 1 1 calc R . . . .
C14 C 0.4744(8) 0.4126(6) 0.6016(5) 0.031(2) Uani 1 1 d . . . . .
C15 C 0.1926(9) 0.5395(7) 0.5436(5) 0.036(2) Uani 1 1 d . . . . .
H15A H 0.216800 0.539927 0.489084 0.044 Uiso 1 1 calc R . . . .
H15B H 0.151390 0.600025 0.553902 0.044 Uiso 1 1 calc R . . . .
C16 C 0.1169(8) 0.4762(7) 0.5680(5) 0.034(2) Uani 1 1 d . . . . .
C17 C 0.0538(9) 0.4797(8) 0.6381(6) 0.041(2) Uani 1 1 d . . . . .
H17 H 0.056293 0.523510 0.668608 0.049 Uiso 1 1 calc R . . . .
C18 C -0.0130(9) 0.4196(8) 0.6641(6) 0.039(2) Uani 1 1 d . . . . .
C19 C -0.0196(8) 0.3556(7) 0.6204(5) 0.034(2) Uani 1 1 d . . . . .
C20 C 0.0419(8) 0.3529(7) 0.5504(5) 0.034(2) Uani 1 1 d . . . . .
H20 H 0.037876 0.310155 0.519299 0.041 Uiso 1 1 calc R . . . .
C21 C 0.1098(8) 0.4125(7) 0.5250(5) 0.035(2) Uani 1 1 d . . . . .
C22 C -0.0912(9) 0.2904(8) 0.6476(6) 0.040(2) Uani 1 1 d . . . . .
H22A H -0.099259 0.260694 0.604774 0.049 Uiso 1 1 calc R . . . .
H22B H -0.166915 0.322580 0.667476 0.049 Uiso 1 1 calc R . . . .
C23 C -0.0437(8) 0.2207(7) 0.7080(6) 0.032(2) Uani 1 1 d . . . . .
C24 C -0.0860(9) 0.2256(7) 0.7820(6) 0.037(2) Uani 1 1 d . . . . .
H24 H -0.148379 0.271968 0.795571 0.044 Uiso 1 1 calc R . . . .
C25 C -0.0382(9) 0.1630(7) 0.8380(6) 0.034(2) Uani 1 1 d . . . . .
C26 C 0.0554(8) 0.0953(6) 0.8194(6) 0.033(2) Uani 1 1 d . . . . .
C27 C 0.0953(9) 0.0900(7) 0.7458(6) 0.040(2) Uani 1 1 d . . . . .
H27 H 0.157643 0.043643 0.732199 0.048 Uiso 1 1 calc R . . . .
C28 C 0.0471(9) 0.1507(7) 0.6896(6) 0.038(2) Uani 1 1 d . . . . .
C29 C 0.1077(9) 0.0292(7) 0.8798(6) 0.038(2) Uani 1 1 d . . . . .
H29A H 0.127527 -0.030605 0.862844 0.046 Uiso 1 1 calc R . . . .
H29B H 0.052345 0.028710 0.925293 0.046 Uiso 1 1 calc R . . . .
C30 C 0.2124(9) 0.0512(6) 0.8989(5) 0.034(2) Uani 1 1 d . . . . .
C31 C 0.2032(9) 0.1215(7) 0.9404(6) 0.036(2) Uani 1 1 d . . . . .
H31 H 0.130941 0.154147 0.958328 0.044 Uiso 1 1 calc R . . . .
C32 C 0.2965(9) 0.1443(7) 0.9559(6) 0.037(2) Uani 1 1 d . . . . .
C33 C 0.4052(9) 0.0981(7) 0.9305(5) 0.033(2) Uani 1 1 d . . . . .
C34 C 0.4131(9) 0.0266(7) 0.8915(6) 0.037(2) Uani 1 1 d . . . . .
H34 H 0.485129 -0.008882 0.876843 0.044 Uiso 1 1 calc R . . . .
C35 C 0.3195(9) 0.0053(6) 0.8732(6) 0.035(2) Uani 1 1 d . . . . .
C36 C 0.4077(12) 0.4662(8) 0.9230(7) 0.054(3) Uani 1 1 d . . . . .
H36A H 0.462631 0.449930 0.959545 0.064 Uiso 1 1 calc R . . . .
H36B H 0.348728 0.432608 0.939487 0.064 Uiso 1 1 calc R . . . .
C37 C 0.3567(12) 0.5629(9) 0.9191(7) 0.057(3) Uani 1 1 d . . . . .
H37A H 0.315590 0.577611 0.968595 0.068 Uiso 1 1 calc R . . . .
H37B H 0.301975 0.578481 0.882411 0.068 Uiso 1 1 calc R . . . .
C38 C 0.7304(15) 0.0726(9) 0.7537(12) 0.086(4) Uani 1 1 d D U . . .
H38A H 0.776210 0.116355 0.752949 0.104 Uiso 1 1 calc R . . . .
H38B H 0.714259 0.072421 0.702109 0.104 Uiso 1 1 calc R . . . .
C39 C 0.7935(18) -0.0173(10) 0.7814(10) 0.116(5) Uani 1 1 d D U . . .
H39A H 0.860227 -0.034176 0.744243 0.139 Uiso 1 1 calc R . . . .
H39B H 0.745287 -0.058914 0.780577 0.139 Uiso 1 1 calc R . . . .
C40 C 0.2149(13) 0.6629(10) 0.7292(8) 0.067(4) Uani 1 1 d . U . . .
H40A H 0.290944 0.674371 0.724102 0.080 Uiso 1 1 calc R . . . .
H40B H 0.201853 0.628021 0.778023 0.080 Uiso 1 1 calc R . . . .
C41 C 0.1191(14) 0.7586(16) 0.7256(12) 0.110(7) Uani 1 1 d D U . . .
H41A H 0.123689 0.789869 0.674503 0.132 Uiso 0.75 1 calc R . P A 1
H41B H 0.130637 0.797320 0.760889 0.132 Uiso 0.75 1 calc R . P A 1
H41C H 0.072859 0.760574 0.775081 0.132 Uiso 0.25 1 calc R . P B 2
H41D H 0.160418 0.806073 0.720816 0.132 Uiso 0.25 1 calc R . P B 2
C42 C 0.5728(10) 0.3214(8) 0.5065(6) 0.048(3) Uani 1 1 d . . . . .
H42A H 0.563128 0.373977 0.469130 0.058 Uiso 1 1 calc R . . . .
H42B H 0.513310 0.289890 0.504722 0.058 Uiso 1 1 calc R . . . .
C43 C 0.6859(13) 0.2619(9) 0.4901(8) 0.064(4) Uani 1 1 d . . . . .
H43A H 0.744102 0.289103 0.502365 0.077 Uiso 1 1 calc R . . . .
H43B H 0.701029 0.253907 0.436109 0.077 Uiso 1 1 calc R . . . .
C44 C -0.0554(12) 0.4695(10) 0.7874(7) 0.058(3) Uani 1 1 d . . . . .
H44A H -0.087913 0.533003 0.774441 0.070 Uiso 1 1 calc R . . . .
H44B H 0.026297 0.461474 0.787741 0.070 Uiso 1 1 calc R . . . .
C45 C -0.1081(10) 0.4395(10) 0.8627(6) 0.052(3) Uani 1 1 d . . . . .
H45A H -0.088930 0.470197 0.901235 0.062 Uiso 1 1 calc R . . . .
H45B H -0.078910 0.375153 0.874257 0.062 Uiso 1 1 calc R . . . .
C46 C 0.1717(11) 0.3498(10) 0.4088(6) 0.053(3) Uani 1 1 d . . . . .
H46A H 0.093768 0.356481 0.398502 0.063 Uiso 1 1 calc R . . . .
H46B H 0.198678 0.289035 0.432332 0.063 Uiso 1 1 calc R . . . .
C47 C 0.2447(12) 0.3667(13) 0.3388(7) 0.071(4) Uani 1 1 d . . . . .
H47A H 0.217847 0.428296 0.317021 0.085 Uiso 1 1 calc R . . . .
H47B H 0.239514 0.326826 0.302502 0.085 Uiso 1 1 calc R . . . .
C48 C -0.1921(9) 0.2109(9) 0.9311(6) 0.050(3) Uani 1 1 d . . . . .
H48A H -0.242323 0.191103 0.903106 0.059 Uiso 1 1 calc R . . . .
H48B H -0.200208 0.275349 0.918540 0.059 Uiso 1 1 calc R . . . .
C49 C -0.2209(10) 0.1899(8) 1.0127(6) 0.047(3) Uani 1 1 d . . . . .
H49A H -0.210157 0.125108 1.024263 0.056 Uiso 1 1 calc R . . . .
H49B H -0.300990 0.217081 1.027158 0.056 Uiso 1 1 calc R . . . .
C50 C 0.089(2) 0.0654(10) 0.5879(9) 0.100(7) Uani 1 1 d . . . . .
H50A H 0.015802 0.049570 0.603570 0.120 Uiso 1 1 calc R . . . .
H50B H 0.147683 0.017659 0.609196 0.120 Uiso 1 1 calc R . . . .
C51 C 0.114(2) 0.0744(17) 0.5014(13) 0.118(7) Uani 1 1 d . U . . .
H51A H 0.125054 0.015145 0.484398 0.142 Uiso 1 1 calc R . . . .
H51B H 0.184806 0.093726 0.486879 0.142 Uiso 1 1 calc R . . . .
C52 C 0.1885(11) 0.2591(8) 1.0281(7) 0.052(3) Uani 1 1 d . . . . .
H52A H 0.148121 0.216243 1.058063 0.062 Uiso 1 1 calc R . . . .
H52B H 0.142748 0.291881 0.988752 0.062 Uiso 1 1 calc R . . . .
C53 C 0.2076(13) 0.3223(9) 1.0775(7) 0.061(4) Uani 1 1 d . . . . .
H53A H 0.134406 0.357583 1.098449 0.073 Uiso 1 1 calc R . . . .
H53B H 0.250311 0.363456 1.047304 0.073 Uiso 1 1 calc R . . . .
C54 C 0.4269(11) -0.1101(9) 0.8023(8) 0.055(3) Uani 1 1 d . . . . .
H54A H 0.470254 -0.140351 0.843597 0.066 Uiso 1 1 calc R . . . .
H54B H 0.469661 -0.070058 0.770549 0.066 Uiso 1 1 calc R . . . .
C55 C 0.4083(15) -0.1756(10) 0.7577(9) 0.076(5) Uani 1 1 d . . . . .
H55A H 0.355717 -0.208957 0.787925 0.091 Uiso 1 1 calc R . . . .
H55B H 0.480335 -0.218026 0.745206 0.091 Uiso 1 1 calc R . . . .
Br07 Br -0.01720(15) 0.72930(13) 0.75191(11) 0.0632(5) Uani 0.75 1 d D . P C 1
Br1 Br 0.0323(7) 0.7869(6) 0.6634(6) 0.111(3) Uani 0.25 1 d . . P C 2
N1 N 0.2840(14) 0.2627(12) 0.7327(10) 0.115(4) Uani 1 1 d D U . . .
N2 N 0.3355(14) 0.2021(12) 0.6274(12) 0.128(4) Uani 1 1 d D U . . .
C56 C 0.231(2) 0.3212(16) 0.7910(13) 0.141(8) Uani 1 1 d D U . . .
H56A H 0.242935 0.289279 0.840337 0.211 Uiso 1 1 calc GR U . . .
H56B H 0.149955 0.340341 0.787833 0.211 Uiso 1 1 calc GR U . . .
H56C H 0.263480 0.373010 0.783842 0.211 Uiso 1 1 calc GR U . . .
C57 C 0.3599(17) 0.1819(13) 0.7353(14) 0.117(5) Uani 1 1 d D U . . .
H57 H 0.383215 0.156411 0.782318 0.141 Uiso 1 1 calc R U . . .
C58 C 0.4041(18) 0.1357(15) 0.6745(11) 0.119(5) Uani 1 1 d D U . . .
H58 H 0.457755 0.082036 0.666546 0.143 Uiso 1 1 calc R U . . .
C59 C 0.2728(19) 0.2747(16) 0.6564(10) 0.128(5) Uani 1 1 d D U . . .
H59 H 0.229194 0.324684 0.630347 0.154 Uiso 1 1 calc R U . . .
C60 C 0.344(2) 0.1845(18) 0.5495(14) 0.170(9) Uani 1 1 d D U . . .
H60A H 0.344825 0.239385 0.516533 0.255 Uiso 1 1 calc GR U . . .
H60B H 0.279872 0.161800 0.542710 0.255 Uiso 1 1 calc GR U . . .
H60C H 0.413736 0.140627 0.536988 0.255 Uiso 1 1 calc GR 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
Br00 C43 1.971(15) . ?
Br01 C45 1.960(12) . ?
Br02 C49 1.944(13) . ?
Br03 C47 1.947(15) . ?
Br3 C39 1.717(13) . ?
Br04 C37 1.959(14) . ?
Br05 C53 1.969(15) . ?
Br06 C55 1.980(17) . ?
Br0A C51 1.79(2) . ?
Br0A Br1 2.275(11) 2_566 ?
O1 C4 1.387(12) . ?
O1 C36 1.416(13) . ?
O2 C7 1.391(12) . ?
O2 C38 1.400(19) . ?
O3 C11 1.392(12) . ?
O3 C40 1.415(14) . ?
O4 C14 1.380(12) . ?
O4 C42 1.433(12) . ?
O5 C18 1.374(12) . ?
O5 C44 1.428(13) . ?
O6 C21 1.381(12) . ?
O6 C46 1.406(14) . ?
O7 C25 1.371(12) . ?
O7 C48 1.430(12) . ?
O8 C28 1.386(12) . ?
O8 C50 1.383(17) . ?
O9 C32 1.393(12) . ?
O9 C52 1.396(14) . ?
O10 C35 1.386(12) . ?
O10 C54 1.385(13) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.522(14) . ?
C1 C33 1.509(15) . ?
C2 C3 1.385(15) . ?
C2 C7 1.382(14) . ?
C3 H3 0.9500 . ?
C3 C4 1.393(14) . ?
C4 C5 1.385(13) . ?
C5 C6 1.379(14) . ?
C5 C8 1.524(13) . ?
C6 H6 0.9500 . ?
C6 C7 1.399(14) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.515(13) . ?
C9 C10 1.396(13) . ?
C9 C14 1.385(13) . ?
C10 H10 0.9500 . ?
C10 C11 1.388(13) . ?
C11 C12 1.390(13) . ?
C12 C13 1.393(14) . ?
C12 C15 1.503(13) . ?
C13 H13 0.9500 . ?
C13 C14 1.397(14) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.507(15) . ?
C16 C17 1.390(14) . ?
C16 C21 1.379(15) . ?
C17 H17 0.9500 . ?
C17 C18 1.392(16) . ?
C18 C19 1.389(15) . ?
C19 C20 1.379(14) . ?
C19 C22 1.500(15) . ?
C20 H20 0.9500 . ?
C20 C21 1.395(15) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.517(14) . ?
C23 C24 1.373(14) . ?
C23 C28 1.401(14) . ?
C24 H24 0.9500 . ?
C24 C25 1.408(15) . ?
C25 C26 1.402(14) . ?
C26 C27 1.361(15) . ?
C26 C29 1.511(14) . ?
C27 H27 0.9500 . ?
C27 C28 1.397(15) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.522(15) . ?
C30 C31 1.393(14) . ?
C30 C35 1.391(14) . ?
C31 H31 0.9500 . ?
C31 C32 1.370(15) . ?
C32 C33 1.405(14) . ?
C33 C34 1.384(14) . ?
C34 H34 0.9500 . ?
C34 C35 1.381(15) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C37 1.491(17) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 C39 1.497(15) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C40 C41 1.67(3) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 H41C 0.9900 . ?
C41 H41D 0.9900 . ?
C41 Br07 1.835(15) . ?
C41 Br1 1.62(2) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 C43 1.494(17) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C44 C45 1.491(17) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C46 C47 1.478(17) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C48 C49 1.483(16) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C50 C51 1.55(3) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C52 C53 1.508(16) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C54 C55 1.472(18) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
N1 C56 1.469(17) . ?
N1 C57 1.382(16) . ?
N1 C59 1.399(16) . ?
N2 C58 1.444(17) . ?
N2 C59 1.335(17) . ?
N2 C60 1.466(18) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57 0.9500 . ?
C57 C58 1.374(17) . ?
C58 H58 0.9500 . ?
C59 H59 0.9500 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 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
C51 Br0A Br1 143.6(8) . 2_566 ?
C4 O1 C36 117.6(8) . . ?
C7 O2 C38 117.9(9) . . ?
C11 O3 C40 118.1(8) . . ?
C14 O4 C42 116.2(8) . . ?
C18 O5 C44 119.3(9) . . ?
C21 O6 C46 118.2(9) . . ?
C25 O7 C48 117.3(8) . . ?
C50 O8 C28 116.2(11) . . ?
C32 O9 C52 117.6(9) . . ?
C54 O10 C35 118.1(9) . . ?
H1A C1 H1B 108.0 . . ?
C2 C1 H1A 109.4 . . ?
C2 C1 H1B 109.4 . . ?
C33 C1 H1A 109.4 . . ?
C33 C1 H1B 109.4 . . ?
C33 C1 C2 111.0(8) . . ?
C3 C2 C1 120.5(9) . . ?
C7 C2 C1 121.8(9) . . ?
C7 C2 C3 117.7(9) . . ?
C2 C3 H3 119.6 . . ?
C2 C3 C4 120.9(9) . . ?
C4 C3 H3 119.6 . . ?
O1 C4 C3 123.2(9) . . ?
C5 C4 O1 115.4(8) . . ?
C5 C4 C3 121.4(9) . . ?
C4 C5 C8 120.7(9) . . ?
C6 C5 C4 117.7(9) . . ?
C6 C5 C8 121.6(9) . . ?
C5 C6 H6 119.6 . . ?
C5 C6 C7 120.9(9) . . ?
C7 C6 H6 119.6 . . ?
O2 C7 C6 121.7(9) . . ?
C2 C7 O2 116.9(9) . . ?
C2 C7 C6 121.4(9) . . ?
C5 C8 H8A 109.1 . . ?
C5 C8 H8B 109.1 . . ?
H8A C8 H8B 107.8 . . ?
C9 C8 C5 112.7(7) . . ?
C9 C8 H8A 109.1 . . ?
C9 C8 H8B 109.1 . . ?
C10 C9 C8 120.1(8) . . ?
C14 C9 C8 121.3(8) . . ?
C14 C9 C10 118.5(9) . . ?
C9 C10 H10 119.5 . . ?
C11 C10 C9 120.9(9) . . ?
C11 C10 H10 119.5 . . ?
C10 C11 O3 123.5(8) . . ?
C10 C11 C12 120.9(9) . . ?
C12 C11 O3 115.5(8) . . ?
C11 C12 C13 118.1(9) . . ?
C11 C12 C15 121.9(9) . . ?
C13 C12 C15 119.9(9) . . ?
C12 C13 H13 119.4 . . ?
C12 C13 C14 121.2(9) . . ?
C14 C13 H13 119.4 . . ?
O4 C14 C9 116.0(8) . . ?
O4 C14 C13 123.6(9) . . ?
C9 C14 C13 120.4(9) . . ?
C12 C15 H15A 109.8 . . ?
C12 C15 H15B 109.8 . . ?
C12 C15 C16 109.5(8) . . ?
H15A C15 H15B 108.2 . . ?
C16 C15 H15A 109.8 . . ?
C16 C15 H15B 109.8 . . ?
C17 C16 C15 119.0(9) . . ?
C21 C16 C15 123.0(9) . . ?
C21 C16 C17 118.0(10) . . ?
C16 C17 H17 119.7 . . ?
C16 C17 C18 120.6(10) . . ?
C18 C17 H17 119.7 . . ?
O5 C18 C17 123.1(10) . . ?
O5 C18 C19 115.9(10) . . ?
C19 C18 C17 121.1(10) . . ?
C18 C19 C22 121.7(9) . . ?
C20 C19 C18 118.2(10) . . ?
C20 C19 C22 120.1(10) . . ?
C19 C20 H20 119.7 . . ?
C19 C20 C21 120.6(10) . . ?
C21 C20 H20 119.7 . . ?
O6 C21 C20 123.6(9) . . ?
C16 C21 O6 114.9(10) . . ?
C16 C21 C20 121.5(9) . . ?
C19 C22 H22A 108.9 . . ?
C19 C22 H22B 108.9 . . ?
C19 C22 C23 113.2(8) . . ?
H22A C22 H22B 107.8 . . ?
C23 C22 H22A 108.9 . . ?
C23 C22 H22B 108.9 . . ?
C24 C23 C22 121.3(9) . . ?
C24 C23 C28 118.1(9) . . ?
C28 C23 C22 120.6(9) . . ?
C23 C24 H24 119.5 . . ?
C23 C24 C25 121.0(10) . . ?
C25 C24 H24 119.5 . . ?
O7 C25 C24 122.9(9) . . ?
O7 C25 C26 116.7(9) . . ?
C26 C25 C24 120.5(9) . . ?
C25 C26 C29 120.3(9) . . ?
C27 C26 C25 118.0(10) . . ?
C27 C26 C29 121.6(9) . . ?
C26 C27 H27 119.0 . . ?
C26 C27 C28 121.9(10) . . ?
C28 C27 H27 119.0 . . ?
O8 C28 C23 118.1(9) . . ?
O8 C28 C27 121.5(10) . . ?
C27 C28 C23 120.4(9) . . ?
C26 C29 H29A 109.3 . . ?
C26 C29 H29B 109.3 . . ?
C26 C29 C30 111.6(8) . . ?
H29A C29 H29B 108.0 . . ?
C30 C29 H29A 109.3 . . ?
C30 C29 H29B 109.3 . . ?
C31 C30 C29 120.4(9) . . ?
C35 C30 C29 121.9(9) . . ?
C35 C30 C31 117.7(10) . . ?
C30 C31 H31 119.4 . . ?
C32 C31 C30 121.2(9) . . ?
C32 C31 H31 119.4 . . ?
O9 C32 C33 114.4(10) . . ?
C31 C32 O9 124.1(9) . . ?
C31 C32 C33 121.5(9) . . ?
C32 C33 C1 122.0(9) . . ?
C34 C33 C1 121.3(10) . . ?
C34 C33 C32 116.6(10) . . ?
C33 C34 H34 119.0 . . ?
C35 C34 C33 122.1(9) . . ?
C35 C34 H34 119.0 . . ?
O10 C35 C30 114.9(9) . . ?
C34 C35 O10 124.5(9) . . ?
C34 C35 C30 120.6(9) . . ?
O1 C36 H36A 109.9 . . ?
O1 C36 H36B 109.9 . . ?
O1 C36 C37 108.9(10) . . ?
H36A C36 H36B 108.3 . . ?
C37 C36 H36A 109.9 . . ?
C37 C36 H36B 109.9 . . ?
Br04 C37 H37A 109.2 . . ?
Br04 C37 H37B 109.2 . . ?
C36 C37 Br04 111.8(10) . . ?
C36 C37 H37A 109.2 . . ?
C36 C37 H37B 109.2 . . ?
H37A C37 H37B 107.9 . . ?
O2 C38 H38A 109.9 . . ?
O2 C38 H38B 109.9 . . ?
O2 C38 C39 108.9(16) . . ?
H38A C38 H38B 108.3 . . ?
C39 C38 H38A 109.9 . . ?
C39 C38 H38B 109.9 . . ?
Br3 C39 H39A 107.2 . . ?
Br3 C39 H39B 107.2 . . ?
C38 C39 Br3 120.5(13) . . ?
C38 C39 H39A 107.2 . . ?
C38 C39 H39B 107.2 . . ?
H39A C39 H39B 106.8 . . ?
O3 C40 H40A 109.9 . . ?
O3 C40 H40B 109.9 . . ?
O3 C40 C41 109.1(11) . . ?
H40A C40 H40B 108.3 . . ?
C41 C40 H40A 109.9 . . ?
C41 C40 H40B 109.9 . . ?
C40 C41 H41A 110.6 . . ?
C40 C41 H41B 110.6 . . ?
C40 C41 H41C 106.6 . . ?
C40 C41 H41D 106.6 . . ?
C40 C41 Br07 105.7(13) . . ?
H41A C41 H41B 108.7 . . ?
H41C C41 H41D 106.6 . . ?
Br07 C41 H41A 110.6 . . ?
Br07 C41 H41B 110.6 . . ?
Br1 C41 C40 122.9(14) . . ?
Br1 C41 H41C 106.6 . . ?
Br1 C41 H41D 106.6 . . ?
O4 C42 H42A 110.3 . . ?
O4 C42 H42B 110.3 . . ?
O4 C42 C43 107.1(10) . . ?
H42A C42 H42B 108.6 . . ?
C43 C42 H42A 110.3 . . ?
C43 C42 H42B 110.3 . . ?
Br00 C43 H43A 109.6 . . ?
Br00 C43 H43B 109.6 . . ?
C42 C43 Br00 110.1(9) . . ?
C42 C43 H43A 109.6 . . ?
C42 C43 H43B 109.6 . . ?
H43A C43 H43B 108.1 . . ?
O5 C44 H44A 109.9 . . ?
O5 C44 H44B 109.9 . . ?
O5 C44 C45 109.1(11) . . ?
H44A C44 H44B 108.3 . . ?
C45 C44 H44A 109.9 . . ?
C45 C44 H44B 109.9 . . ?
Br01 C45 H45A 109.7 . . ?
Br01 C45 H45B 109.7 . . ?
C44 C45 Br01 109.7(9) . . ?
C44 C45 H45A 109.7 . . ?
C44 C45 H45B 109.7 . . ?
H45A C45 H45B 108.2 . . ?
O6 C46 H46A 110.3 . . ?
O6 C46 H46B 110.3 . . ?
O6 C46 C47 107.0(11) . . ?
H46A C46 H46B 108.6 . . ?
C47 C46 H46A 110.3 . . ?
C47 C46 H46B 110.3 . . ?
Br03 C47 H47A 109.1 . . ?
Br03 C47 H47B 109.1 . . ?
C46 C47 Br03 112.3(10) . . ?
C46 C47 H47A 109.1 . . ?
C46 C47 H47B 109.1 . . ?
H47A C47 H47B 107.9 . . ?
O7 C48 H48A 110.4 . . ?
O7 C48 H48B 110.4 . . ?
O7 C48 C49 106.7(9) . . ?
H48A C48 H48B 108.6 . . ?
C49 C48 H48A 110.4 . . ?
C49 C48 H48B 110.4 . . ?
Br02 C49 H49A 109.0 . . ?
Br02 C49 H49B 109.0 . . ?
C48 C49 Br02 112.8(9) . . ?
C48 C49 H49A 109.0 . . ?
C48 C49 H49B 109.0 . . ?
H49A C49 H49B 107.8 . . ?
O8 C50 H50A 109.6 . . ?
O8 C50 H50B 109.6 . . ?
O8 C50 C51 110.2(16) . . ?
H50A C50 H50B 108.1 . . ?
C51 C50 H50A 109.6 . . ?
C51 C50 H50B 109.6 . . ?
Br0A C51 H51A 108.2 . . ?
Br0A C51 H51B 108.2 . . ?
C50 C51 Br0A 116.2(16) . . ?
C50 C51 H51A 108.2 . . ?
C50 C51 H51B 108.2 . . ?
H51A C51 H51B 107.4 . . ?
O9 C52 H52A 110.1 . . ?
O9 C52 H52B 110.1 . . ?
O9 C52 C53 107.8(11) . . ?
H52A C52 H52B 108.5 . . ?
C53 C52 H52A 110.1 . . ?
C53 C52 H52B 110.1 . . ?
Br05 C53 H53A 109.5 . . ?
Br05 C53 H53B 109.5 . . ?
C52 C53 Br05 110.9(9) . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
H53A C53 H53B 108.1 . . ?
O10 C54 H54A 110.1 . . ?
O10 C54 H54B 110.1 . . ?
O10 C54 C55 107.8(12) . . ?
H54A C54 H54B 108.5 . . ?
C55 C54 H54A 110.1 . . ?
C55 C54 H54B 110.1 . . ?
Br06 C55 H55A 109.2 . . ?
Br06 C55 H55B 109.2 . . ?
C54 C55 Br06 112.0(11) . . ?
C54 C55 H55A 109.2 . . ?
C54 C55 H55B 109.2 . . ?
H55A C55 H55B 107.9 . . ?
C41 Br1 Br0A 149.9(9) . 2_566 ?
C57 N1 C56 131.7(16) . . ?
C57 N1 C59 99(2) . . ?
C59 N1 C56 129.2(16) . . ?
C58 N2 C60 115.8(15) . . ?
C59 N2 C58 119(2) . . ?
C59 N2 C60 125.2(16) . . ?
N1 C56 H56A 109.5 . . ?
N1 C56 H56B 109.5 . . ?
N1 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
N1 C57 H57 117.7 . . ?
C58 C57 N1 125(2) . . ?
C58 C57 H57 117.7 . . ?
N2 C58 H58 134.7 . . ?
C57 C58 N2 91(2) . . ?
C57 C58 H58 134.7 . . ?
N1 C59 H59 126.7 . . ?
N2 C59 N1 107(2) . . ?
N2 C59 H59 126.7 . . ?
N2 C60 H60A 109.5 . . ?
N2 C60 H60B 109.5 . . ?
N2 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?

_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 -0.023 0.062 0.292 8.2 0.0 ?
2 0.023 -0.062 0.708 8.2 0.0 ?
3 0.500 0.000 0.500 24.6 4.8 ?

_olex2_submission_special_instructions 'No special instructions were received'
