#------------------------------------------------------------------------------
#$Date: 2016-02-04 23:21:03 +0200 (Thu, 04 Feb 2016) $
#$Revision: 175874 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/82/7118224.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_7118224
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            'C41 H33 Cd Cl0 I2 N3 O6'
_chemical_formula_weight         1029.90
_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                   54.6374(5)
_cell_length_b                   54.6374(5)
_cell_length_c                   8.94580(10)
_cell_measurement_reflns_used    9946
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      21.26
_cell_measurement_theta_min      2.75
_cell_volume                     23127.6(4)
_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  0.1204
_diffrn_reflns_av_unetI/netI     0.0909
_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       66
_diffrn_reflns_limit_k_min       -67
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            122404
_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         26.000
_diffrn_reflns_theta_min         1.291
_exptl_absorpt_coefficient_mu    1.664
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.331
_exptl_crystal_description       block
_exptl_crystal_F_000             9036
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.110
_exptl_transmission_factor_max   0.833
_exptl_transmission_factor_min   0.766
_refine_diff_density_max         0.702
_refine_diff_density_min         -0.947
_refine_diff_density_rms         0.139
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.889
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     478
_refine_ls_number_reflns         10096
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.889
_refine_ls_R_factor_all          0.0955
_refine_ls_R_factor_gt           0.0465
_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)+(0.0586P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1117
_refine_ls_wR_factor_ref         0.1236
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5515
_reflns_number_total             10096
_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        23127.6(5)
_cod_database_code               7118224
_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   0.777
_shelx_estimated_absorpt_t_max   0.838
_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
Cd1 Cd 0.78029(2) 0.16467(2) -0.05816(5) 0.04725(15) Uani 1 1 d . .
I1 I 0.79091(2) 0.12553(2) -0.18846(5) 0.05702(15) Uani 1 1 d . .
I2 I 0.75537(2) 0.17205(2) 0.18951(5) 0.06783(17) Uani 1 1 d . .
O1 O 0.93410(8) 0.24786(8) 0.0711(4) 0.0534(11) Uani 1 1 d . .
O2 O 0.91890(7) 0.26386(7) 0.2622(4) 0.0391(9) Uani 1 1 d . .
O3 O 0.88601(8) 0.30767(8) 0.1325(4) 0.0512(11) Uani 1 1 d . .
O4 O 0.90239(7) 0.34064(7) 0.3157(4) 0.0358(9) Uani 1 1 d . .
O5 O 0.78381(16) 0.27469(18) 0.4698(9) 0.176(4) Uani 1 1 d . .
O6 O 0.81729(10) 0.26793(12) 0.3563(7) 0.106(2) Uani 1 1 d . .
N1 N 0.82881(10) 0.19537(10) 0.0216(5) 0.0452(12) Uani 1 1 d . .
N2 N 0.92490(11) 0.40202(10) -0.1227(5) 0.0513(14) Uani 1 1 d . .
N3 N 0.78985(11) 0.20112(11) 0.7724(6) 0.0547(14) Uani 1 1 d . .
C1 C 0.84947(13) 0.19153(13) -0.0337(7) 0.0564(17) Uani 1 1 d . .
H1A H 0.8444 0.1761 -0.0994 0.068 Uiso 1 1 calc R U
C2 C 0.87763(12) 0.20891(13) -0.0001(7) 0.0515(16) Uani 1 1 d . .
H2A H 0.8917 0.2058 -0.0436 0.062 Uiso 1 1 calc R U
C3 C 0.88481(11) 0.23092(11) 0.0984(6) 0.0374(14) Uani 1 1 d . .
C4 C 0.86413(12) 0.23572(12) 0.1564(6) 0.0447(15) Uani 1 1 d . .
H4A H 0.8685 0.2509 0.2232 0.054 Uiso 1 1 calc R U
C5 C 0.83648(12) 0.21710(12) 0.1115(6) 0.0450(15) Uani 1 1 d . .
H5A H 0.8220 0.2203 0.1487 0.054 Uiso 1 1 calc R U
C6 C 0.91539(12) 0.24828(11) 0.1391(7) 0.0401(14) Uani 1 1 d . .
C7 C 0.94457(10) 0.27584(11) 0.3414(6) 0.0341(13) Uani 1 1 d . .
C8 C 0.95323(10) 0.30207(10) 0.4047(5) 0.0284(12) Uani 1 1 d . .
C9 C 0.97711(11) 0.31332(12) 0.4937(5) 0.0375(14) Uani 1 1 d . .
H9A H 0.9831 0.3310 0.5416 0.045 Uiso 1 1 calc R U
C10 C 0.99267(12) 0.29978(12) 0.5159(6) 0.0394(14) Uani 1 1 d . .
C11 C 0.98308(11) 0.27350(12) 0.4503(6) 0.0400(14) Uani 1 1 d . .
H11A H 0.9934 0.2639 0.4642 0.048 Uiso 1 1 calc R U
C12 C 0.95857(11) 0.26103(12) 0.3644(6) 0.0392(14) Uani 1 1 d . .
H12A H 0.9516 0.2427 0.3227 0.047 Uiso 1 1 calc R U
C13 C 1.01988(13) 0.31317(14) 0.6014(7) 0.0607(18) Uani 1 1 d . .
H13A H 1.0274 0.3002 0.6041 0.073 Uiso 1 1 calc R U
H13B H 1.0335 0.3308 0.5524 0.073 Uiso 1 1 calc R U
H13C H 1.0165 0.3172 0.7037 0.073 Uiso 1 1 calc R U
C14 C 0.93810(10) 0.31777(11) 0.3740(6) 0.0344(13) Uani 1 1 d . .
H14A H 0.9332 0.3157 0.2664 0.041 Uiso 1 1 calc R U
H14B H 0.9513 0.3381 0.3928 0.041 Uiso 1 1 calc R U
C15 C 0.90814(12) 0.37586(13) -0.1698(7) 0.0481(16) Uani 1 1 d . .
H15A H 0.9025 0.3729 -0.2718 0.058 Uiso 1 1 calc R U
C16 C 0.89850(11) 0.35264(12) -0.0770(6) 0.0414(14) Uani 1 1 d . .
H16A H 0.8861 0.3342 -0.1145 0.050 Uiso 1 1 calc R U
C17 C 0.90693(11) 0.35644(11) 0.0704(6) 0.0375(14) Uani 1 1 d . .
C18 C 0.92440(14) 0.38301(13) 0.1204(7) 0.0567(18) Uani 1 1 d . .
H18A H 0.9304 0.3863 0.2217 0.068 Uiso 1 1 calc R U
C19 C 0.93334(15) 0.40538(13) 0.0213(7) 0.066(2) Uani 1 1 d . .
H19A H 0.9460 0.4239 0.0563 0.079 Uiso 1 1 calc R U
C20 C 0.89695(11) 0.33170(13) 0.1723(6) 0.0389(14) Uani 1 1 d . .
C21 C 0.89427(11) 0.32030(10) 0.4297(6) 0.0316(13) Uani 1 1 d . .
C22 C 0.91117(11) 0.30904(10) 0.4634(5) 0.0313(13) Uani 1 1 d . .
C23 C 0.90349(11) 0.29087(10) 0.5840(6) 0.0334(13) Uani 1 1 d . .
H23A H 0.9146 0.2825 0.6080 0.040 Uiso 1 1 calc R U
C24 C 0.87975(12) 0.28452(11) 0.6721(6) 0.0362(13) Uani 1 1 d . .
C25 C 0.86399(12) 0.29676(12) 0.6331(6) 0.0473(15) Uani 1 1 d . .
H25A H 0.8481 0.2929 0.6932 0.057 Uiso 1 1 calc R U
C26 C 0.86996(12) 0.31448(12) 0.5108(7) 0.0460(15) Uani 1 1 d . .
C27 C 0.87237(12) 0.26558(12) 0.8075(6) 0.0484(16) Uani 1 1 d . .
H27A H 0.8859 0.2589 0.8171 0.058 Uiso 1 1 calc R U
H27B H 0.8731 0.2762 0.8973 0.058 Uiso 1 1 calc R U
H27C H 0.8533 0.2494 0.7959 0.058 Uiso 1 1 calc R U
C28 C 0.85237(15) 0.32817(15) 0.4668(9) 0.078(2) Uani 1 1 d . .
H28A H 0.8371 0.3226 0.5415 0.094 Uiso 1 1 calc R U
H28B H 0.8647 0.3489 0.4733 0.094 Uiso 1 1 calc R U
C29 C 0.77594(16) 0.21532(15) 0.7855(9) 0.077(2) Uani 1 1 d . .
H29A H 0.7639 0.2115 0.8693 0.093 Uiso 1 1 calc R U
C30 C 0.77820(19) 0.23506(18) 0.6845(11) 0.100(3) Uani 1 1 d . .
H30A H 0.7676 0.2444 0.6966 0.120 Uiso 1 1 calc R U
C31 C 0.79592(18) 0.24105(16) 0.5661(10) 0.078(2) Uani 1 1 d . .
C32 C 0.81004(14) 0.22672(16) 0.5474(8) 0.073(2) Uani 1 1 d . .
H32A H 0.8218 0.2301 0.4628 0.087 Uiso 1 1 calc R U
C33 C 0.80674(13) 0.20664(14) 0.6573(7) 0.065(2) Uani 1 1 d . .
H33A H 0.8170 0.1969 0.6475 0.079 Uiso 1 1 calc R U
C34 C 0.7995(2) 0.2649(3) 0.4566(12) 0.119(4) Uani 1 1 d . .
C35 C 0.82218(18) 0.2932(2) 0.2642(11) 0.110(3) Uani 1 1 d . .
C36 C 0.83932(17) 0.3211(2) 0.3156(11) 0.092(3) Uani 1 1 d . .
C37 C 0.84464(16) 0.3428(2) 0.2139(11) 0.110(4) Uani 1 1 d . .
H37A H 0.8564 0.3621 0.2413 0.132 Uiso 1 1 calc R U
C38 C 0.8321(2) 0.3355(3) 0.0682(16) 0.157(6) Uani 1 1 d . .
C39 C 0.8156(2) 0.3071(3) 0.0252(13) 0.154(6) Uani 1 1 d . .
H39A H 0.8080 0.3026 -0.0730 0.185 Uiso 1 1 calc R U
C40 C 0.81042(18) 0.2859(2) 0.1223(11) 0.146(5) Uani 1 1 d . .
H40A H 0.7991 0.2666 0.0939 0.175 Uiso 1 1 calc R U
C41 C 0.8379(2) 0.3595(3) -0.0401(13) 0.189(6) Uani 1 1 d . .
H41A H 0.8497 0.3777 0.0093 0.226 Uiso 1 1 calc R U
H41B H 0.8477 0.3581 -0.1287 0.226 Uiso 1 1 calc R U
H41C H 0.8200 0.3580 -0.0703 0.226 Uiso 1 1 calc R U
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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 84.29(16) 1_554 .
N3 Cd1 N2 77.77(16) 1_554 17_554
N1 Cd1 N2 161.50(15) . 17_554
N3 Cd1 I2 108.35(15) 1_554 .
N1 Cd1 I2 96.44(12) . .
N2 Cd1 I2 93.49(12) 17_554 .
N3 Cd1 I1 110.10(15) 1_554 .
N1 Cd1 I1 94.60(13) . .
N2 Cd1 I1 87.42(12) 17_554 .
I2 Cd1 I1 140.81(2) . .
C6 O2 C7 120.0(4) . .
C20 O4 C21 118.5(4) . .
C34 O6 C35 106.2(8) . .
C5 N1 C1 116.9(5) . .
C5 N1 Cd1 123.2(4) . .
C1 N1 Cd1 119.8(4) . .
C15 N2 C19 117.1(5) . .
C15 N2 Cd1 128.4(4) . 18_544
C19 N2 Cd1 114.0(4) . 18_544
C33 N3 C29 118.3(6) . .
C33 N3 Cd1 122.3(5) . 1_556
C29 N3 Cd1 119.1(5) . 1_556
N1 C1 C2 123.3(6) . .
N1 C1 H1A 118.4 . .
C2 C1 H1A 118.4 . .
C1 C2 C3 118.2(6) . .
C1 C2 H2A 120.9 . .
C3 C2 H2A 120.9 . .
C2 C3 C4 120.1(5) . .
C2 C3 C6 116.7(5) . .
C4 C3 C6 123.2(5) . .
C3 C4 C5 116.4(5) . .
C3 C4 H4A 121.8 . .
C5 C4 H4A 121.8 . .
N1 C5 C4 125.1(6) . .
N1 C5 H5A 117.5 . .
C4 C5 H5A 117.5 . .
O1 C6 O2 125.0(5) . .
O1 C6 C3 123.8(5) . .
O2 C6 C3 111.2(5) . .
C12 C7 C8 122.9(5) . .
C12 C7 O2 121.2(5) . .
C8 C7 O2 115.6(5) . .
C9 C8 C7 117.0(5) . .
C9 C8 C14 121.6(5) . .
C7 C8 C14 121.4(5) . .
C8 C9 C10 122.5(5) . .
C8 C9 H9A 118.8 . .
C10 C9 H9A 118.8 . .
C9 C10 C11 118.3(5) . .
C9 C10 C13 122.3(5) . .
C11 C10 C13 119.4(5) . .
C10 C11 C12 120.9(5) . .
C10 C11 H11A 119.6 . .
C12 C11 H11A 119.6 . .
C7 C12 C11 118.4(5) . .
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 116.8(4) . .
C8 C14 H14A 108.1 . .
C22 C14 H14A 108.1 . .
C8 C14 H14B 108.1 . .
C22 C14 H14B 108.1 . .
H14A C14 H14B 107.3 . .
N2 C15 C16 122.7(5) . .
N2 C15 H15A 118.6 . .
C16 C15 H15A 118.6 . .
C17 C16 C15 119.5(5) . .
C17 C16 H16A 120.3 . .
C15 C16 H16A 120.3 . .
C18 C17 C16 118.7(5) . .
C18 C17 C20 120.9(5) . .
C16 C17 C20 120.4(5) . .
C17 C18 C19 118.9(6) . .
C17 C18 H18A 120.6 . .
C19 C18 H18A 120.6 . .
N2 C19 C18 123.0(6) . .
N2 C19 H19A 118.5 . .
C18 C19 H19A 118.5 . .
O3 C20 O4 125.4(5) . .
O3 C20 C17 124.8(5) . .
O4 C20 C17 109.8(5) . .
C22 C21 C26 123.8(5) . .
C22 C21 O4 119.7(4) . .
C26 C21 O4 116.3(5) . .
C21 C22 C23 117.5(5) . .
C21 C22 C14 120.2(4) . .
C23 C22 C14 122.2(5) . .
C22 C23 C24 121.8(5) . .
C22 C23 H23A 119.1 . .
C24 C23 H23A 119.1 . .
C25 C24 C23 117.6(5) . .
C25 C24 C27 121.3(5) . .
C23 C24 C27 121.1(5) . .
C24 C25 C26 123.6(5) . .
C24 C25 H25A 118.2 . .
C26 C25 H25A 118.2 . .
C25 C26 C21 115.6(5) . .
C25 C26 C28 123.8(5) . .
C21 C26 C28 120.6(5) . .
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 116.3(6) . .
C36 C28 H28A 108.2 . .
C26 C28 H28A 108.2 . .
C36 C28 H28B 108.2 . .
C26 C28 H28B 108.2 . .
H28A C28 H28B 107.4 . .
N3 C29 C30 123.2(8) . .
N3 C29 H29A 118.4 . .
C30 C29 H29A 118.4 . .
C31 C30 C29 118.6(8) . .
C31 C30 H30A 120.7 . .
C29 C30 H30A 120.7 . .
C30 C31 C32 120.0(7) . .
C30 C31 C34 117.8(9) . .
C32 C31 C34 122.2(9) . .
C31 C32 C33 118.2(7) . .
C31 C32 H32A 120.9 . .
C33 C32 H32A 120.9 . .
N3 C33 C32 121.7(7) . .
N3 C33 H33A 119.2 . .
C32 C33 H33A 119.2 . .
O5 C34 O6 132.0(10) . .
O5 C34 C31 118.8(10) . .
O6 C34 C31 108.7(9) . .
C40 C35 C36 124.9(8) . .
C40 C35 O6 112.9(10) . .
C36 C35 O6 122.0(8) . .
C37 C36 C35 116.6(9) . .
C37 C36 C28 120.1(10) . .
C35 C36 C28 123.3(7) . .
C36 C37 C38 119.0(10) . .
C36 C37 H37A 120.5 . .
C38 C37 H37A 120.5 . .
C39 C38 C37 120.8(9) . .
C39 C38 C41 121.1(13) . .
C37 C38 C41 118.1(13) . .
C40 C39 C38 120.8(11) . .
C40 C39 H39A 119.6 . .
C38 C39 H39A 119.6 . .
C39 C40 C35 117.9(11) . .
C39 C40 H40A 121.0 . .
C35 C40 H40A 121.0 . .
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 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 N3 2.344(5) 1_554
Cd1 N1 2.429(5) .
Cd1 N2 2.527(4) 17_554
Cd1 I2 2.7337(6) .
Cd1 I1 2.7405(7) .
O1 C6 1.200(6) .
O2 C6 1.346(6) .
O2 C7 1.407(6) .
O3 C20 1.193(6) .
O4 C20 1.352(6) .
O4 C21 1.407(6) .
O5 C34 1.223(10) .
O6 C34 1.271(11) .
O6 C35 1.513(9) .
N1 C5 1.317(7) .
N1 C1 1.342(7) .
N2 C15 1.323(7) .
N2 C19 1.350(7) .
N2 Cd1 2.527(4) 18_544
N3 C33 1.313(7) .
N3 C29 1.335(8) .
N3 Cd1 2.344(5) 1_556
C1 C2 1.378(7) .
C1 H1A 0.9500 .
C2 C3 1.380(8) .
C2 H2A 0.9500 .
C3 C4 1.383(7) .
C3 C6 1.496(7) .
C4 C5 1.394(7) .
C4 H4A 0.9500 .
C5 H5A 0.9500 .
C7 C12 1.379(7) .
C7 C8 1.386(7) .
C8 C9 1.383(7) .
C8 C14 1.484(7) .
C9 C10 1.393(7) .
C9 H9A 0.9500 .
C10 C11 1.389(7) .
C10 C13 1.498(7) .
C11 C12 1.391(7) .
C11 H11A 0.9500 .
C12 H12A 0.9500 .
C13 H13A 0.9800 .
C13 H13B 0.9800 .
C13 H13C 0.9800 .
C14 C22 1.527(7) .
C14 H14A 0.9900 .
C14 H14B 0.9900 .
C15 C16 1.381(7) .
C15 H15A 0.9500 .
C16 C17 1.378(7) .
C16 H16A 0.9500 .
C17 C18 1.354(7) .
C17 C20 1.489(7) .
C18 C19 1.386(8) .
C18 H18A 0.9500 .
C19 H19A 0.9500 .
C21 C22 1.375(7) .
C21 C26 1.403(7) .
C22 C23 1.381(7) .
C23 C24 1.405(7) .
C23 H23A 0.9500 .
C24 C25 1.374(7) .
C24 C27 1.511(7) .
C25 C26 1.387(7) .
C25 H25A 0.9500 .
C26 C28 1.535(8) .
C27 H27A 0.9800 .
C27 H27B 0.9800 .
C27 H27C 0.9800 .
C28 C36 1.488(11) .
C28 H28A 0.9900 .
C28 H28B 0.9900 .
C29 C30 1.365(10) .
C29 H29A 0.9500 .
C30 C31 1.360(11) .
C30 H30A 0.9500 .
C31 C32 1.357(10) .
C31 C34 1.562(12) .
C32 C33 1.416(9) .
C32 H32A 0.9500 .
C33 H33A 0.9500 .
C35 C40 1.388(12) .
C35 C36 1.409(12) .
C36 C37 1.404(10) .
C37 C38 1.433(16) .
C37 H37A 0.9500 .
C38 C39 1.403(17) .
C38 C41 1.530(11) .
C39 C40 1.360(12) .
C39 H39A 0.9500 .
C40 H40A 0.9500 .
C41 H41A 0.9800 .
C41 H41B 0.9800 .
C41 H41C 0.9800 .
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 -0.009 1997 632 ' '
2 0.020 0.611 0.914 20 2 ' '
3 0.055 0.742 0.248 20 2 ' '
4 0.075 0.353 0.419 20 2 ' '
5 0.333 0.667 0.614 2006 633 ' '
6 0.258 0.313 0.248 20 2 ' '
7 0.278 0.925 0.419 20 2 ' '
8 0.313 0.055 0.752 21 2 ' '
9 0.353 0.278 0.581 20 2 ' '
10 0.389 0.409 0.914 20 2 ' '
11 0.409 0.020 0.086 20 2 ' '
12 0.667 0.333 0.281 2006 633 ' '
13 0.591 0.980 0.914 20 2 ' '
14 0.611 0.591 0.086 20 2 ' '
15 0.647 0.722 0.419 20 2 ' '
16 0.687 0.945 0.248 21 2 ' '
17 0.722 0.075 0.581 20 2 ' '
18 0.742 0.686 0.752 20 2 ' '
19 0.925 0.647 0.581 20 2 ' '
20 0.945 0.258 0.752 20 2 ' '
21 0.980 0.389 0.086 20 2 ' '
