#------------------------------------------------------------------------------
#$Date: 2016-02-04 23:21:03 +0200 (Thu, 04 Feb 2016) $
#$Revision: 175874 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/82/7118225.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7118225
loop_
_publ_author_name
'Kim, Jeong Gyun'
'Noh, Tae Hwan'
'Cho, Yoonjung'
'Park, Jin Kyoon'
'Jung, Ok-Sang'
_publ_section_title
;
 A triple-function nanotube as a reactant reservoir, reaction platform,
 and byproduct scavenger for photo-cyclopropanation.
;
_journal_issue                   12
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              2545
_journal_page_last               2548
_journal_paper_doi               10.1039/c5cc09967f
_journal_volume                  52
_journal_year                    2016
_chemical_formula_sum            'C42.17 H36 Br Cd I2 N3 O6.33'
_chemical_formula_weight         1132.18
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3 :H'
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2015-10-12 deposited with the CCDC.
2015-12-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            18
_cell_length_a                   54.5811(10)
_cell_length_b                   54.5811(10)
_cell_length_c                   8.9081(2)
_cell_measurement_reflns_used    9882
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      22.40
_cell_measurement_theta_min      2.33
_cell_volume                     22982.7(8)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker Breeze CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1335
_diffrn_reflns_av_unetI/netI     0.0767
_diffrn_reflns_laue_measured_fraction_full 1.000
_diffrn_reflns_laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       67
_diffrn_reflns_limit_h_min       -67
_diffrn_reflns_limit_k_max       67
_diffrn_reflns_limit_k_min       -67
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            126988
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_min         0.746
_exptl_absorpt_coefficient_mu    2.460
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.472
_exptl_crystal_description       block
_exptl_crystal_F_000             9894
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.070
_exptl_transmission_factor_max   0.842
_exptl_transmission_factor_min   0.790
_refine_diff_density_max         1.953
_refine_diff_density_min         -1.231
_refine_diff_density_rms         0.211
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     532
_refine_ls_number_reflns         10024
_refine_ls_number_restraints     31
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.0998
_refine_ls_R_factor_gt           0.0634
_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)+(0.1280P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1916
_refine_ls_wR_factor_ref         0.2088
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6330
_reflns_number_total             10024
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5cc09967f2.cif
_cod_data_source_block           nth
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7118223--7118227.cif.
;
_cod_original_cell_volume        22982.7(10)
_cod_database_code               7118225
_shelx_shelxl_version_number     2014/7
_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. 
;
_shelx_estimated_absorpt_t_min   0.666
_shelx_estimated_absorpt_t_max   0.847
_platon_squeeze_void_probe_radius 1.20
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'
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
Cd1 Cd 0.71735(2) 0.83074(2) 0.11022(7) 0.03653(19) Uani 1 1 d . . .
I1 I 0.74886(2) 0.83718(2) 0.36148(7) 0.0587(2) Uani 1 1 d . . .
I2 I 0.66731(2) 0.79227(2) -0.02290(7) 0.04475(19) Uani 1 1 d . . .
O1 O 0.64841(14) 0.91574(12) 0.2391(6) 0.0465(15) Uani 1 1 d . . .
O2 O 0.67957(11) 0.93094(10) 0.4334(6) 0.0341(12) Uani 1 1 d . . .
O3 O 0.75490(12) 0.97360(11) 0.2969(6) 0.0429(14) Uani 1 1 d . . .
O4 O 0.77195(10) 1.00684(10) 0.4798(6) 0.0311(12) Uani 1 1 d . . .
O5 O 0.82345(19) 0.9382(2) 0.6237(12) 0.114(4) Uani 1 1 d . . .
O6 O 0.78512(14) 0.93435(13) 0.5207(7) 0.0554(17) Uani 1 1 d . . .
N1 N 0.70058(15) 0.86247(14) 0.1884(7) 0.0394(17) Uani 1 1 d . . .
N2 N 0.80919(14) 1.06826(14) 0.0397(7) 0.0393(17) Uani 1 1 d . . .
N3 N 0.74542(17) 0.86729(15) 0.9391(8) 0.0425(18) Uani 1 1 d . . .
C1 C 0.6761(2) 0.8585(2) 0.1321(11) 0.051(2) Uani 1 1 d . . .
H1A H 0.6653 0.8429 0.0676 0.061 Uiso 1 1 calc R U .
C2 C 0.66624(19) 0.87689(19) 0.1666(10) 0.046(2) Uani 1 1 d . . .
H2A H 0.6495 0.8746 0.1203 0.055 Uiso 1 1 calc R U .
C3 C 0.68054(17) 0.89810(15) 0.2664(8) 0.0307(17) Uani 1 1 d . . .
C4 C 0.70543(17) 0.90205(16) 0.3260(9) 0.0359(19) Uani 1 1 d . . .
H4A H 0.7160 0.9169 0.3953 0.043 Uiso 1 1 calc R U .
C5 C 0.71458(18) 0.88382(16) 0.2822(9) 0.0365(19) Uani 1 1 d . . .
H5A H 0.7320 0.8867 0.3217 0.044 Uiso 1 1 calc R U .
C6 C 0.66756(19) 0.91563(16) 0.3089(9) 0.0372(19) Uani 1 1 d . . .
C7 C 0.66599(16) 0.94278(15) 0.5135(8) 0.0292(17) Uani 1 1 d . . .
C8 C 0.68348(15) 0.96938(15) 0.5786(8) 0.0261(16) Uani 1 1 d . . .
C9 C 0.67024(16) 0.98041(16) 0.6679(8) 0.0306(17) Uani 1 1 d . . .
H9A H 0.6817 0.9981 0.7163 0.037 Uiso 1 1 calc R U .
C10 C 0.64126(17) 0.96679(17) 0.6891(9) 0.0358(19) Uani 1 1 d . . .
C11 C 0.62461(18) 0.94068(17) 0.6229(9) 0.0386(19) Uani 1 1 d . . .
H11A H 0.6047 0.9312 0.6357 0.046 Uiso 1 1 calc R U .
C12 C 0.63709(16) 0.92788(15) 0.5356(9) 0.0343(18) Uani 1 1 d . . .
H12A H 0.6258 0.9096 0.4938 0.041 Uiso 1 1 calc R U .
C13 C 0.6270(2) 0.9793(2) 0.7779(11) 0.057(3) Uani 1 1 d . . .
H13A H 0.6413 0.9977 0.8181 0.069 Uiso 1 1 calc R U .
H13B H 0.6139 0.9818 0.7129 0.069 Uiso 1 1 calc R U .
H13C H 0.6164 0.9667 0.8611 0.069 Uiso 1 1 calc R U .
C14 C 0.71418(15) 0.98511(16) 0.5471(9) 0.0310(17) Uani 1 1 d . . .
H14A H 0.7215 1.0053 0.5699 0.037 Uiso 1 1 calc R U .
H14B H 0.7170 0.9836 0.4384 0.037 Uiso 1 1 calc R U .
C15 C 0.80068(16) 1.04207(15) -0.0089(9) 0.0347(18) Uani 1 1 d . . .
H15A H 0.8038 1.0393 -0.1108 0.042 Uiso 1 1 calc R U .
C16 C 0.78727(16) 1.01866(16) 0.0865(9) 0.0358(19) Uani 1 1 d . . .
H16A H 0.7813 1.0002 0.0494 0.043 Uiso 1 1 calc R U .
C17 C 0.78279(15) 1.02250(15) 0.2334(8) 0.0282(16) Uani 1 1 d . . .
C18 C 0.79178(18) 1.04916(16) 0.2841(10) 0.043(2) Uani 1 1 d . . .
H18A H 0.7891 1.0524 0.3860 0.052 Uiso 1 1 calc R U .
C19 C 0.8052(2) 1.07192(18) 0.1815(10) 0.054(3) Uani 1 1 d . . .
H19A H 0.8116 1.0906 0.2166 0.065 Uiso 1 1 calc R U .
C20 C 0.76802(15) 0.99753(16) 0.3340(9) 0.0306(17) Uani 1 1 d . . .
C21 C 0.76015(16) 0.98614(14) 0.5946(8) 0.0287(17) Uani 1 1 d . . .
C22 C 0.73197(15) 0.97534(14) 0.6339(8) 0.0259(16) Uani 1 1 d . . .
C23 C 0.72200(15) 0.95741(15) 0.7560(8) 0.0275(16) Uani 1 1 d . . .
H23A H 0.7026 0.9493 0.7831 0.033 Uiso 1 1 calc R U .
C24 C 0.73901(18) 0.95092(15) 0.8392(8) 0.0351(19) Uani 1 1 d . . .
C25 C 0.76767(18) 0.96263(16) 0.7949(10) 0.040(2) Uani 1 1 d . . .
H25A H 0.7797 0.9582 0.8518 0.048 Uiso 1 1 calc R U .
C26 C 0.77865(16) 0.98010(16) 0.6723(9) 0.0358(18) Uani 1 1 d . . .
C27 C 0.72804(19) 0.93237(17) 0.9751(9) 0.041(2) Uani 1 1 d . . .
H27A H 0.7432 0.9302 1.0195 0.050 Uiso 1 1 calc R U .
H27B H 0.7213 0.9410 1.0486 0.050 Uiso 1 1 calc R U .
H27C H 0.7124 0.9138 0.9460 0.050 Uiso 1 1 calc R U .
C28 C 0.80934(19) 0.9929(2) 0.6244(12) 0.057(3) Uani 1 1 d . . .
H28A H 0.8184 1.0137 0.6306 0.069 Uiso 1 1 calc R U .
H28B H 0.8190 0.9869 0.6976 0.069 Uiso 1 1 calc R U .
C29 C 0.7729(2) 0.87980(19) 0.9509(11) 0.053(2) Uani 1 1 d . . .
H29A H 0.7810 0.8754 1.0338 0.064 Uiso 1 1 calc R U .
C30 C 0.7909(2) 0.8995(2) 0.8451(13) 0.062(3) Uani 1 1 d . . .
H30A H 0.8108 0.9083 0.8546 0.075 Uiso 1 1 calc R U .
C31 C 0.7788(2) 0.90560(19) 0.7278(11) 0.052(2) Uani 1 1 d . . .
C32 C 0.7506(2) 0.89251(18) 0.7134(10) 0.047(2) Uani 1 1 d . . .
H32A H 0.7421 0.8963 0.6303 0.057 Uiso 1 1 calc R U .
C33 C 0.7341(2) 0.87308(18) 0.8247(10) 0.047(2) Uani 1 1 d . . .
H33A H 0.7141 0.8638 0.8169 0.057 Uiso 1 1 calc R U .
C34 C 0.7985(2) 0.9282(2) 0.6182(14) 0.070(3) Uani 1 1 d . . .
C35 C 0.8027(2) 0.9575(2) 0.4187(13) 0.067(3) Uani 1 1 d . . .
C36 C 0.81446(19) 0.9853(2) 0.4693(13) 0.055(3) Uani 1 1 d . . .
C37 C 0.8310(2) 1.0070(3) 0.3659(14) 0.070(3) Uani 1 1 d . . .
H37A H 0.8389 1.0261 0.3964 0.084 Uiso 1 1 calc R U .
C38 C 0.8362(2) 1.0013(3) 0.2228(17) 0.087(4) Uani 1 1 d . . .
C39 C 0.8233(3) 0.9725(4) 0.1761(15) 0.105(6) Uani 1 1 d . . .
H39A H 0.8270 0.9688 0.0767 0.126 Uiso 1 1 calc R U .
C40 C 0.8049(3) 0.9482(3) 0.2700(14) 0.092(4) Uani 1 1 d . . .
H40A H 0.7956 0.9290 0.2380 0.111 Uiso 1 1 calc R U .
C41 C 0.8538(3) 1.0249(3) 0.1161(17) 0.116(6) Uani 1 1 d . . .
H41A H 0.8553 1.0171 0.0199 0.139 Uiso 1 1 calc R U .
H41B H 0.8447 1.0364 0.1003 0.139 Uiso 1 1 calc R U .
H41C H 0.8727 1.0368 0.1583 0.139 Uiso 1 1 calc R U .
C42 C 0.9107(12) 1.0473(10) 0.753(6) 0.43(6) Uani 0.5 1 d D U P
H42A H 0.9221 1.0466 0.6682 0.520 Uiso 0.5 1 calc R U P
H42B H 0.8975 1.0277 0.7857 0.520 Uiso 0.5 1 calc R U P
Br1 Br 0.89016(6) 1.06574(7) 0.6925(5) 0.1194(12) Uani 0.5 1 d D . P
Br2 Br 0.93602(9) 1.07021(8) 0.9240(6) 0.1442(15) Uani 0.5 1 d D . P
C43 C 0.9047(3) 1.0098(3) 1.389(2) 0.023(4) Uani 0.3333 1 d D U P
H43A H 0.8972 1.0092 1.4911 0.028 Uiso 0.3333 1 calc R U P
H43B H 0.8878 0.9994 1.3239 0.028 Uiso 0.3333 1 calc R U P
C44 C 0.9170(6) 0.9916(6) 1.397(4) 0.108(13) Uani 0.3333 1 d D U P
H44A H 0.9028 0.9729 1.4333 0.129 Uiso 0.3333 1 calc R U P
H44B H 0.9236 0.9899 1.2977 0.129 Uiso 0.3333 1 calc R U P
H44C H 0.9331 0.9999 1.4672 0.129 Uiso 0.3333 1 calc R U P
O7 O 0.9192(4) 1.0441(3) 1.335(2) 0.069(6) Uani 0.3333 1 d D U P
H7 H 0.9068 1.0489 1.3369 0.083 Uiso 0.3333 1 calc R U P
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 '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'
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
N3 Cd1 N1 84.2(2) 1_554 .
N3 Cd1 N2 77.6(2) 1_554 12_655
N1 Cd1 N2 161.4(2) . 12_655
N3 Cd1 I1 108.56(19) 1_554 .
N1 Cd1 I1 96.35(17) . .
N2 Cd1 I1 93.35(16) 12_655 .
N3 Cd1 I2 110.12(19) 1_554 .
N1 Cd1 I2 94.81(18) . .
N2 Cd1 I2 87.65(17) 12_655 .
I1 Cd1 I2 140.58(3) . .
C6 O2 C7 120.1(6) . .
C20 O4 C21 117.6(6) . .
C34 O6 C35 115.7(8) . .
C5 N1 C1 117.9(7) . .
C5 N1 Cd1 123.5(6) . .
C1 N1 Cd1 118.6(5) . .
C19 N2 C15 118.6(7) . .
C19 N2 Cd1 113.2(5) . 11_565
C15 N2 Cd1 128.2(5) . 11_565
C29 N3 C33 119.5(8) . .
C29 N3 Cd1 118.7(6) . 1_556
C33 N3 Cd1 121.4(6) . 1_556
N1 C1 C2 121.0(9) . .
N1 C1 H1A 119.5 . .
C2 C1 H1A 119.5 . .
C3 C2 C1 119.8(8) . .
C3 C2 H2A 120.1 . .
C1 C2 H2A 120.1 . .
C2 C3 C4 119.4(7) . .
C2 C3 C6 117.2(7) . .
C4 C3 C6 123.4(7) . .
C3 C4 C5 117.8(7) . .
C3 C4 H4A 121.1 . .
C5 C4 H4A 121.1 . .
N1 C5 C4 123.9(8) . .
N1 C5 H5A 118.0 . .
C4 C5 H5A 118.0 . .
O1 C6 O2 124.8(7) . .
O1 C6 C3 123.7(7) . .
O2 C6 C3 111.5(7) . .
C12 C7 O2 121.0(7) . .
C12 C7 C8 122.4(7) . .
O2 C7 C8 116.4(7) . .
C9 C8 C7 116.8(7) . .
C9 C8 C14 122.6(7) . .
C7 C8 C14 120.6(7) . .
C10 C9 C8 123.0(7) . .
C10 C9 H9A 118.5 . .
C8 C9 H9A 118.5 . .
C11 C10 C9 118.8(7) . .
C11 C10 C13 118.3(8) . .
C9 C10 C13 122.9(7) . .
C10 C11 C12 120.6(7) . .
C10 C11 H11A 119.7 . .
C12 C11 H11A 119.7 . .
C7 C12 C11 118.3(7) . .
C7 C12 H12A 120.8 . .
C11 C12 H12A 120.8 . .
C10 C13 H13A 109.5 . .
C10 C13 H13B 109.5 . .
H13A C13 H13B 109.5 . .
C10 C13 H13C 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
C8 C14 C22 115.7(6) . .
C8 C14 H14A 108.3 . .
C22 C14 H14A 108.3 . .
C8 C14 H14B 108.3 . .
C22 C14 H14B 108.3 . .
H14A C14 H14B 107.4 . .
N2 C15 C16 121.6(7) . .
N2 C15 H15A 119.2 . .
C16 C15 H15A 119.2 . .
C17 C16 C15 119.6(7) . .
C17 C16 H16A 120.2 . .
C15 C16 H16A 120.2 . .
C18 C17 C16 119.1(7) . .
C18 C17 C20 121.4(7) . .
C16 C17 C20 119.5(7) . .
C17 C18 C19 118.4(8) . .
C17 C18 H18A 120.8 . .
C19 C18 H18A 120.8 . .
N2 C19 C18 122.7(8) . .
N2 C19 H19A 118.7 . .
C18 C19 H19A 118.7 . .
O3 C20 O4 124.8(7) . .
O3 C20 C17 126.7(7) . .
O4 C20 C17 108.6(6) . .
C22 C21 C26 123.7(7) . .
C22 C21 O4 119.0(6) . .
C26 C21 O4 116.9(6) . .
C23 C22 C21 117.4(7) . .
C23 C22 C14 123.5(6) . .
C21 C22 C14 119.1(6) . .
C24 C23 C22 122.2(7) . .
C24 C23 H23A 118.9 . .
C22 C23 H23A 118.9 . .
C23 C24 C25 118.2(7) . .
C23 C24 C27 121.4(8) . .
C25 C24 C27 120.5(7) . .
C26 C25 C24 122.3(7) . .
C26 C25 H25A 118.9 . .
C24 C25 H25A 118.9 . .
C25 C26 C21 116.3(7) . .
C25 C26 C28 122.7(7) . .
C21 C26 C28 121.0(7) . .
C24 C27 H27A 109.5 . .
C24 C27 H27B 109.5 . .
H27A C27 H27B 109.5 . .
C24 C27 H27C 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
C36 C28 C26 116.4(8) . .
C36 C28 H28A 108.2 . .
C26 C28 H28A 108.2 . .
C36 C28 H28B 108.2 . .
C26 C28 H28B 108.2 . .
H28A C28 H28B 107.3 . .
N3 C29 C30 121.9(9) . .
N3 C29 H29A 119.1 . .
C30 C29 H29A 119.1 . .
C31 C30 C29 118.0(9) . .
C31 C30 H30A 121.0 . .
C29 C30 H30A 121.0 . .
C32 C31 C30 120.6(9) . .
C32 C31 C34 122.0(9) . .
C30 C31 C34 117.4(9) . .
C31 C32 C33 117.9(9) . .
C31 C32 H32A 121.1 . .
C33 C32 H32A 121.1 . .
N3 C33 C32 122.1(9) . .
N3 C33 H33A 118.9 . .
C32 C33 H33A 118.9 . .
O5 C34 O6 125.4(10) . .
O5 C34 C31 122.1(10) . .
O6 C34 C31 112.5(9) . .
C36 C35 C40 127.3(10) . .
C36 C35 O6 119.2(10) . .
C40 C35 O6 113.5(10) . .
C35 C36 C37 117.0(11) . .
C35 C36 C28 123.1(9) . .
C37 C36 C28 119.8(10) . .
C38 C37 C36 122.3(12) . .
C38 C37 H37A 118.9 . .
C36 C37 H37A 118.9 . .
C37 C38 C39 118.4(11) . .
C37 C38 C41 120.5(15) . .
C39 C38 C41 121.0(14) . .
C38 C39 C40 124.7(13) . .
C38 C39 H39A 117.6 . .
C40 C39 H39A 117.6 . .
C35 C40 C39 110.2(13) . .
C35 C40 H40A 124.9 . .
C39 C40 H40A 124.9 . .
C38 C41 H41A 109.5 . .
C38 C41 H41B 109.5 . .
H41A C41 H41B 109.5 . .
C38 C41 H41C 109.5 . .
H41A C41 H41C 109.5 . .
H41B C41 H41C 109.5 . .
Br1 C42 Br2 106.5(4) . .
Br1 C42 H42A 110.4 . .
Br2 C42 H42A 110.4 . .
Br1 C42 H42B 110.4 . .
Br2 C42 H42B 110.4 . .
H42A C42 H42B 108.6 . .
C44 C43 O7 130.3(18) . .
C44 C43 H43A 104.7 . .
O7 C43 H43A 104.7 . .
C44 C43 H43B 104.7 . .
O7 C43 H43B 104.7 . .
H43A C43 H43B 105.7 . .
C43 C44 H44A 109.5 . .
C43 C44 H44B 109.5 . .
H44A C44 H44B 109.5 . .
C43 C44 H44C 109.5 . .
H44A C44 H44C 109.5 . .
H44B C44 H44C 109.5 . .
C43 O7 H7 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 N3 2.365(7) 1_554
Cd1 N1 2.430(6) .
Cd1 N2 2.517(6) 12_655
Cd1 I1 2.7363(9) .
Cd1 I2 2.7458(9) .
O1 C6 1.219(10) .
O2 C6 1.346(10) .
O2 C7 1.398(8) .
O3 C20 1.180(9) .
O4 C20 1.372(9) .
O4 C21 1.418(8) .
O5 C34 1.186(12) .
O6 C34 1.285(12) .
O6 C35 1.461(11) .
N1 C5 1.323(10) .
N1 C1 1.341(11) .
N2 C19 1.314(11) .
N2 C15 1.335(10) .
N2 Cd1 2.517(6) 11_565
N3 C29 1.307(12) .
N3 C33 1.309(11) .
N3 Cd1 2.365(7) 1_556
C1 C2 1.388(11) .
C1 H1A 0.9500 .
C2 C3 1.355(11) .
C2 H2A 0.9500 .
C3 C4 1.371(11) .
C3 C6 1.496(11) .
C4 C5 1.375(11) .
C4 H4A 0.9500 .
C5 H5A 0.9500 .
C7 C12 1.380(11) .
C7 C8 1.403(10) .
C8 C9 1.397(10) .
C8 C14 1.478(10) .
C9 C10 1.383(11) .
C9 H9A 0.9500 .
C10 C11 1.382(11) .
C10 C13 1.495(11) .
C11 C12 1.426(11) .
C11 H11A 0.9500 .
C12 H12A 0.9500 .
C13 H13A 0.9800 .
C13 H13B 0.9800 .
C13 H13C 0.9800 .
C14 C22 1.530(10) .
C14 H14A 0.9900 .
C14 H14B 0.9900 .
C15 C16 1.398(10) .
C15 H15A 0.9500 .
C16 C17 1.367(11) .
C16 H16A 0.9500 .
C17 C18 1.359(11) .
C17 C20 1.487(10) .
C18 C19 1.416(11) .
C18 H18A 0.9500 .
C19 H19A 0.9500 .
C21 C22 1.389(10) .
C21 C26 1.393(10) .
C22 C23 1.380(10) .
C23 C24 1.366(10) .
C23 H23A 0.9500 .
C24 C25 1.419(12) .
C24 C27 1.498(10) .
C25 C26 1.374(11) .
C25 H25A 0.9500 .
C26 C28 1.519(12) .
C27 H27A 0.9800 .
C27 H27B 0.9800 .
C27 H27C 0.9800 .
C28 C36 1.507(15) .
C28 H28A 0.9900 .
C28 H28B 0.9900 .
C29 C30 1.396(13) .
C29 H29A 0.9500 .
C30 C31 1.361(14) .
C30 H30A 0.9500 .
C31 C32 1.341(13) .
C31 C34 1.517(14) .
C32 C33 1.401(12) .
C32 H32A 0.9500 .
C33 H33A 0.9500 .
C35 C36 1.392(15) .
C35 C40 1.445(17) .
C36 C37 1.412(14) .
C37 C38 1.375(19) .
C37 H37A 0.9500 .
C38 C39 1.43(2) .
C38 C41 1.500(16) .
C39 C40 1.463(18) .
C39 H39A 0.9500 .
C40 H40A 0.9500 .
C41 H41A 0.9800 .
C41 H41B 0.9800 .
C41 H41C 0.9800 .
C42 Br1 1.921(4) .
C42 Br2 2.018(5) .
C42 H42A 0.9900 .
C42 H42B 0.9900 .
C43 C44 1.456(4) .
C43 O7 1.695(4) .
C43 H43A 0.9900 .
C43 H43B 0.9900 .
C44 H44A 0.9800 .
C44 H44B 0.9800 .
C44 H44C 0.9800 .
O7 H7 0.8400 .
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 0.000 0.000 -0.002 706 329 ' '
2 0.012 0.413 0.430 15 0 ' '
3 0.068 0.321 0.763 15 0 ' '
4 0.080 0.735 0.903 15 0 ' '
5 0.333 0.667 0.617 705 331 ' '
6 0.253 0.932 0.763 15 0 ' '
7 0.265 0.345 0.903 15 0 ' '
8 0.321 0.253 0.237 15 0 ' '
9 0.345 0.080 0.096 15 0 ' '
10 0.401 0.988 0.430 15 0 ' '
11 0.413 0.401 0.570 15 0 ' '
12 0.667 0.333 0.284 704 331 ' '
13 0.586 0.599 0.430 15 0 ' '
14 0.599 0.012 0.570 15 0 ' '
15 0.654 0.920 0.903 15 0 ' '
16 0.679 0.747 0.763 15 0 ' '
17 0.735 0.654 0.097 15 0 ' '
18 0.747 0.068 0.237 15 0 ' '
19 0.920 0.265 0.096 16 0 ' '
20 0.932 0.679 0.237 15 0 ' '
21 0.988 0.586 0.570 15 0 ' '
