#------------------------------------------------------------------------------
#$Date: 2016-02-04 23:21:03 +0200 (Thu, 04 Feb 2016) $
#$Revision: 175874 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/82/7118226.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_7118226
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 H35 Cd I4 N3 O6'
_chemical_formula_weight         1297.73
_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                   54.7720(11)
_cell_length_b                   54.7720(11)
_cell_length_c                   8.8733(2)
_cell_measurement_reflns_used    4664
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      19.52
_cell_measurement_theta_min      2.34
_cell_volume                     23053.3(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  0.1394
_diffrn_reflns_av_unetI/netI     0.2794
_diffrn_reflns_laue_measured_fraction_full 1.000
_diffrn_reflns_laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       66
_diffrn_reflns_limit_h_min       -51
_diffrn_reflns_limit_k_max       52
_diffrn_reflns_limit_k_min       -67
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            43333
_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         25.998
_diffrn_reflns_theta_min         0.743
_exptl_absorpt_coefficient_mu    2.878
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.683
_exptl_crystal_description       block
_exptl_crystal_F_000             11088
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.015
_exptl_transmission_factor_max   0.958
_exptl_transmission_factor_min   0.715
_refine_diff_density_max         3.186
_refine_diff_density_min         -7.065
_refine_diff_density_rms         0.315
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     562
_refine_ls_number_reflns         10059
_refine_ls_number_restraints     52
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          0.2068
_refine_ls_R_factor_gt           0.1110
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1684P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3318
_refine_ls_wR_factor_ref         0.3636
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3536
_reflns_number_total             10059
_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        23053.3(11)
_cod_database_code               7118226
_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   0.522
_shelx_estimated_absorpt_t_max   0.958
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.71742(3) -0.11363(3) 0.61007(13) 0.0434(5) Uani 1 1 d . . . . .
I1 I 0.66750(3) -0.12493(3) 0.47833(12) 0.0510(5) Uani 1 1 d . . . . .
I2 I 0.74823(3) -0.08889(3) 0.86481(13) 0.0705(6) Uani 1 1 d . . . . .
O1 O 0.7803(3) 0.0255(3) 0.2064(12) 0.058(4) Uani 1 1 d . . . . .
O2 O 0.7647(2) -0.0065(2) 0.0224(10) 0.035(3) Uani 1 1 d . . . . .
O3 O 0.7328(3) 0.0845(3) 0.2667(13) 0.056(4) Uani 1 1 d . . . . .
O4 O 0.7483(2) 0.0691(2) 0.0656(12) 0.044(3) Uani 1 1 d . . . . .
O5 O 0.8826(4) 0.0581(5) -0.140(2) 0.128(9) Uani 1 1 d . . . . .
O6 O 0.8506(3) 0.0653(3) -0.0174(14) 0.062(4) Uani 1 1 d . . . . .
N1 N 0.7409(4) -0.0680(3) 0.4572(14) 0.048(4) Uani 1 1 d . . . . .
N2 N 0.8376(3) 0.1386(3) 0.3122(14) 0.050(4) Uani 1 1 d . . . . .
N3 N 0.8784(3) 0.1319(3) -0.4404(16) 0.056(5) Uani 1 1 d . . . . .
C1 C 0.7323(4) -0.0727(4) 0.3144(19) 0.059(6) Uani 1 1 d . . . . .
H1A H 0.7204 -0.0913 0.2781 0.071 Uiso 1 1 calc R U . . .
C2 C 0.7413(4) -0.0498(4) 0.2209(17) 0.041(5) Uani 1 1 d . . . . .
H2A H 0.7351 -0.0525 0.1192 0.049 Uiso 1 1 calc R U . . .
C3 C 0.7591(4) -0.0232(4) 0.2724(16) 0.031(4) Uani 1 1 d . . . . .
C4 C 0.7687(4) -0.0185(4) 0.4126(16) 0.046(5) Uani 1 1 d . . . . .
H4A H 0.7818 -0.0001 0.4478 0.056 Uiso 1 1 calc R U . . .
C5 C 0.7580(4) -0.0428(4) 0.5078(18) 0.049(5) Uani 1 1 d . . . . .
H5A H 0.7636 -0.0405 0.6106 0.059 Uiso 1 1 calc R U . . .
C6 C 0.7697(4) 0.0012(5) 0.171(2) 0.051(5) Uani 1 1 d . . . . .
C7 C 0.7731(4) 0.0131(3) -0.0926(16) 0.032(4) Uani 1 1 d . U . . .
C8 C 0.7553(3) 0.0239(3) -0.1313(15) 0.028(4) Uani 1 1 d . . . . .
C9 C 0.7641(3) 0.0426(3) -0.2567(16) 0.031(4) Uani 1 1 d . . . . .
H9A H 0.7529 0.0505 -0.2878 0.037 Uiso 1 1 calc R U . . .
C10 C 0.7888(4) 0.0495(4) -0.3348(17) 0.039(4) Uani 1 1 d . . . . .
C11 C 0.8048(4) 0.0385(4) -0.2982(17) 0.049(5) Uani 1 1 d . . . . .
H11A H 0.8212 0.0433 -0.3564 0.059 Uiso 1 1 calc R U . . .
C12 C 0.7977(4) 0.0186(4) -0.1671(16) 0.041(5) Uani 1 1 d . . . . .
C13 C 0.7966(4) 0.0676(4) -0.4720(15) 0.042(5) Uani 1 1 d . . . . .
H13A H 0.7832 0.0743 -0.4860 0.051 Uiso 1 1 calc R U . . .
H13B H 0.8156 0.0838 -0.4600 0.051 Uiso 1 1 calc R U . . .
H13C H 0.7961 0.0566 -0.5603 0.051 Uiso 1 1 calc R U . . .
C14 C 0.8302(4) 0.1154(4) 0.2157(19) 0.047(5) Uani 1 1 d . . . . .
H14A H 0.8446 0.1122 0.1779 0.056 Uiso 1 1 calc R U . . .
C15 C 0.8037(4) 0.0980(3) 0.1770(17) 0.037(5) Uani 1 1 d . . . . .
H15A H 0.7994 0.0829 0.1092 0.045 Uiso 1 1 calc R U . . .
C16 C 0.7818(4) 0.1014(3) 0.2344(16) 0.036(5) Uani 1 1 d . . . . .
C17 C 0.7893(4) 0.1239(4) 0.3368(18) 0.050(5) Uani 1 1 d . . . . .
H17A H 0.7755 0.1272 0.3823 0.059 Uiso 1 1 calc R U . . .
C18 C 0.8176(4) 0.1408(4) 0.3674(19) 0.047(5) Uani 1 1 d . . . . .
H18A H 0.8226 0.1558 0.4371 0.057 Uiso 1 1 calc R U . . .
C19 C 0.7512(4) 0.0844(3) 0.2000(19) 0.039(5) Uani 1 1 d . . . . .
C20 C 0.7231(4) 0.0572(4) -0.0136(16) 0.035(4) Uani 1 1 d . . . . .
C21 C 0.7097(4) 0.0718(4) -0.0310(18) 0.047(5) Uani 1 1 d . . . . .
H21A H 0.7171 0.0900 0.0117 0.056 Uiso 1 1 calc R U . . .
C22 C 0.6843(4) 0.0595(4) -0.1138(19) 0.046(5) Uani 1 1 d . . . . .
H22A H 0.6734 0.0685 -0.1204 0.055 Uiso 1 1 calc R U . . .
C23 C 0.6755(4) 0.0332(4) -0.1878(17) 0.051(5) Uani 1 1 d . . . . .
C24 C 0.6904(4) 0.0201(4) -0.1636(16) 0.033(4) Uani 1 1 d . . . . .
H24A H 0.6842 0.0022 -0.2087 0.039 Uiso 1 1 calc R U . . .
C25 C 0.7138(4) 0.0314(3) -0.0782(15) 0.029(4) Uani 1 1 d . . . . .
C26 C 0.6462(5) 0.0196(5) -0.275(2) 0.078(7) Uani 1 1 d . . . . .
H26A H 0.6395 0.0332 -0.2783 0.093 Uiso 1 1 calc R U . . .
H26B H 0.6488 0.0149 -0.3783 0.093 Uiso 1 1 calc R U . . .
H26C H 0.6323 0.0025 -0.2230 0.093 Uiso 1 1 calc R U . . .
C27 C 0.7298(3) 0.0157(3) -0.0477(17) 0.037(4) Uani 1 1 d . . . . .
H27A H 0.7346 0.0177 0.0609 0.045 Uiso 1 1 calc R U . . .
H27B H 0.7167 -0.0046 -0.0670 0.045 Uiso 1 1 calc R U . . .
C28 C 0.8935(4) 0.1201(4) -0.454(2) 0.055(5) Uani 1 1 d . . . . .
H28A H 0.9064 0.1244 -0.5354 0.065 Uiso 1 1 calc R U . . .
C29 C 0.8900(5) 0.1007(5) -0.344(3) 0.080(7) Uani 1 1 d . . . . .
H29A H 0.9014 0.0921 -0.3502 0.096 Uiso 1 1 calc R U . . .
C30 C 0.8721(5) 0.0932(6) -0.232(3) 0.085(8) Uani 1 1 d . . . . .
C31 C 0.8568(4) 0.1078(5) -0.219(2) 0.063(6) Uani 1 1 d . . . . .
H31A H 0.8446 0.1044 -0.1356 0.076 Uiso 1 1 calc R U . . .
C32 C 0.8599(4) 0.1264(5) -0.324(2) 0.072(7) Uani 1 1 d . . . . .
H32A H 0.8493 0.1357 -0.3194 0.086 Uiso 1 1 calc R U . . .
C33 C 0.8696(6) 0.0696(5) -0.123(3) 0.080(8) Uani 1 1 d . . . . .
C34 C 0.8443(5) 0.0411(6) 0.078(2) 0.066(6) Uani 1 1 d . U . . .
C35 C 0.8555(5) 0.0485(6) 0.222(2) 0.097(9) Uani 1 1 d . . . . .
H35A H 0.8667 0.0680 0.2469 0.117 Uiso 1 1 calc R U . . .
C36 C 0.8509(5) 0.0291(6) 0.329(3) 0.091(8) Uani 1 1 d . . . . .
H36A H 0.8578 0.0342 0.4289 0.110 Uiso 1 1 calc R U . . .
C37 C 0.8350(5) 0.0001(6) 0.281(3) 0.077(7) Uani 1 1 d . U . . .
C38 C 0.8247(4) -0.0069(6) 0.129(3) 0.091(8) Uani 1 1 d . . . . .
H38A H 0.8153 -0.0259 0.0944 0.109 Uiso 1 1 calc R U . . .
C39 C 0.8290(4) 0.0148(5) 0.035(2) 0.049(5) Uani 1 1 d . . . . .
C40 C 0.8306(6) -0.0234(9) 0.393(3) 0.177(19) Uani 1 1 d . . . . .
H40A H 0.8388 -0.0149 0.4910 0.213 Uiso 1 1 calc R U . . .
H40B H 0.8103 -0.0365 0.4059 0.213 Uiso 1 1 calc R U . . .
H40C H 0.8397 -0.0336 0.3546 0.213 Uiso 1 1 calc R U . . .
C41 C 0.8174(4) 0.0074(4) -0.125(2) 0.057(6) Uani 1 1 d . . . . .
H41A H 0.8070 -0.0134 -0.1362 0.068 Uiso 1 1 calc R U . . .
H41B H 0.8334 0.0151 -0.1969 0.068 Uiso 1 1 calc R U . . .
I3 I 0.93531(7) 0.11016(6) 0.1842(4) 0.0870(11) Uani 0.5 1 d D . P . .
I4 I 0.93118(11) 0.05880(11) 0.4371(6) 0.1496(18) Uani 0.5 1 d D . P . .
C42 C 0.9376(15) 0.0743(8) 0.1917(15) 0.18(3) Uani 0.5 1 d D U P . .
H42A H 0.9562 0.0781 0.1548 0.221 Uiso 0.5 1 calc R U P . .
H42B H 0.9229 0.0597 0.1266 0.221 Uiso 0.5 1 calc R U P . .
I5 I 1.00971(19) 0.1145(2) 0.2141(13) 0.146(4) Uani 0.2222 1 d D . P A 1
I5' I 1.0315(4) 0.1197(3) 0.366(3) 0.169(13) Uani 0.1111 1 d D . P A 2
I6 I 1.09260(18) 0.10452(19) 0.1368(9) 0.199(4) Uani 0.3333 1 d D . P A .
C43 C 1.0507(12) 0.109(2) 0.151(4) 0.31(9) Uani 0.3333 1 d D U P . .
H43A H 1.0395 0.0929 0.0852 0.367 Uiso 0.2222 1 calc R U P A 1
H43B H 1.0584 0.1254 0.0792 0.367 Uiso 0.2222 1 calc R U P A 1
H43C H 1.0538 0.1241 0.0760 0.367 Uiso 0.1111 1 calc R U P A 2
H43D H 1.0352 0.0915 0.1104 0.367 Uiso 0.1111 1 calc R U P A 2
C44 C 1.0079(9) 0.0456(15) 0.334(5) 0.013(18) Uani 0.1667 1 d D U P B -1
H44A H 1.0097 0.0642 0.3564 0.015 Uiso 0.1667 1 calc R U P B -1
H44B H 0.9927 0.0323 0.4016 0.015 Uiso 0.1667 1 calc R U P B -1
I7 I 0.9819(8) 0.0346(8) 0.092(3) 0.339(16) Uani 0.1667 1 d D U P B -1
I8 I 1.0390(2) 0.04925(18) 0.4326(8) 0.0705(6) Uani 0.1667 1 d D . P B -1
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'
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 N2 85.7(5) 12_545 12_546
N3 Cd1 N1 77.8(5) 12_545 .
N2 Cd1 N1 162.3(4) 12_546 .
N3 Cd1 I2 108.0(5) 12_545 .
N2 Cd1 I2 97.1(4) 12_546 .
N1 Cd1 I2 94.0(3) . .
N3 Cd1 I1 111.8(5) 12_545 .
N2 Cd1 I1 93.1(4) 12_546 .
N1 Cd1 I1 87.2(4) . .
I2 Cd1 I1 139.53(6) . .
C6 O2 C7 122.4(14) . .
C20 O4 C19 119.6(13) . .
C33 O6 C34 111.9(16) . .
C5 N1 C1 122.0(15) . .
C5 N1 Cd1 126.7(11) . .
C1 N1 Cd1 111.3(12) . .
C18 N2 C14 116.9(16) . .
C18 N2 Cd1 122.2(13) . 11_666
C14 N2 Cd1 120.5(13) . 11_666
C28 N3 C32 123.6(18) . .
C28 N3 Cd1 118.5(13) . 11_665
C32 N3 Cd1 117.6(16) . 11_665
N1 C1 C2 118.0(18) . .
N1 C1 H1A 121.0 . .
C2 C1 H1A 121.0 . .
C3 C2 C1 120.7(16) . .
C3 C2 H2A 119.6 . .
C1 C2 H2A 119.6 . .
C4 C3 C2 121.7(16) . .
C4 C3 C6 117.5(16) . .
C2 C3 C6 120.7(15) . .
C3 C4 C5 115.7(17) . .
C3 C4 H4A 122.1 . .
C5 C4 H4A 122.1 . .
N1 C5 C4 121.8(15) . .
N1 C5 H5A 119.1 . .
C4 C5 H5A 119.1 . .
O1 C6 O2 120.4(19) . .
O1 C6 C3 126.8(18) . .
O2 C6 C3 112.7(16) . .
O2 C7 C12 115.4(13) . .
O2 C7 C8 118.3(14) . .
C12 C7 C8 126.2(14) . .
C7 C8 C9 115.8(14) . .
C7 C8 C27 120.5(14) . .
C9 C8 C27 123.7(15) . .
C10 C9 C8 121.0(15) . .
C10 C9 H9A 119.5 . .
C8 C9 H9A 119.5 . .
C11 C10 C9 121.9(15) . .
C11 C10 C13 117.8(16) . .
C9 C10 C13 120.1(15) . .
C10 C11 C12 121.7(17) . .
C10 C11 H11A 119.1 . .
C12 C11 H11A 119.1 . .
C7 C12 C11 113.3(16) . .
C7 C12 C41 126.7(14) . .
C11 C12 C41 119.9(16) . .
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 . .
C15 C14 N2 121.4(17) . .
C15 C14 H14A 119.3 . .
N2 C14 H14A 119.3 . .
C14 C15 C16 121.0(15) . .
C14 C15 H15A 119.5 . .
C16 C15 H15A 119.5 . .
C15 C16 C17 117.0(16) . .
C15 C16 C19 128.0(16) . .
C17 C16 C19 115.0(18) . .
C18 C17 C16 116.9(19) . .
C18 C17 H17A 121.5 . .
C16 C17 H17A 121.5 . .
N2 C18 C17 126.7(18) . .
N2 C18 H18A 116.7 . .
C17 C18 H18A 116.7 . .
O3 C19 O4 125.9(16) . .
O3 C19 C16 126.6(17) . .
O4 C19 C16 107.4(16) . .
C21 C20 C25 122.4(16) . .
C21 C20 O4 119.7(17) . .
C25 C20 O4 117.8(15) . .
C20 C21 C22 118.8(17) . .
C20 C21 H21A 120.6 . .
C22 C21 H21A 120.6 . .
C21 C22 C23 118.4(17) . .
C21 C22 H22A 120.8 . .
C23 C22 H22A 120.8 . .
C24 C23 C22 118.3(16) . .
C24 C23 C26 124.6(18) . .
C22 C23 C26 116.7(17) . .
C25 C24 C23 122.4(16) . .
C25 C24 H24A 118.8 . .
C23 C24 H24A 118.8 . .
C24 C25 C20 119.4(15) . .
C24 C25 C27 121.5(14) . .
C20 C25 C27 119.0(15) . .
C23 C26 H26A 109.5 . .
C23 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
C23 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
C8 C27 C25 118.1(14) . .
C8 C27 H27A 107.8 . .
C25 C27 H27A 107.8 . .
C8 C27 H27B 107.8 . .
C25 C27 H27B 107.8 . .
H27A C27 H27B 107.1 . .
N3 C28 C29 116.1(19) . .
N3 C28 H28A 122.0 . .
C29 C28 H28A 122.0 . .
C30 C29 C28 125(2) . .
C30 C29 H29A 117.6 . .
C28 C29 H29A 117.6 . .
C29 C30 C31 116(3) . .
C29 C30 C33 118(2) . .
C31 C30 C33 126(2) . .
C32 C31 C30 119(2) . .
C32 C31 H31A 120.4 . .
C30 C31 H31A 120.4 . .
C31 C32 N3 120(2) . .
C31 C32 H32A 120.1 . .
N3 C32 H32A 120.1 . .
O5 C33 O6 129(2) . .
O5 C33 C30 122(2) . .
O6 C33 C30 109(2) . .
C39 C34 C35 123(2) . .
C39 C34 O6 123.9(19) . .
C35 C34 O6 113(2) . .
C36 C35 C34 122(3) . .
C36 C35 H35A 118.9 . .
C34 C35 H35A 118.9 . .
C35 C36 C37 116(2) . .
C35 C36 H36A 122.2 . .
C37 C36 H36A 122.2 . .
C38 C37 C36 121(2) . .
C38 C37 C40 120(3) . .
C36 C37 C40 119(3) . .
C39 C38 C37 118(2) . .
C39 C38 H38A 121.2 . .
C37 C38 H38A 121.2 . .
C34 C39 C38 121(2) . .
C34 C39 C41 121.4(18) . .
C38 C39 C41 118(2) . .
C37 C40 H40A 109.5 . .
C37 C40 H40B 109.5 . .
H40A C40 H40B 109.5 . .
C37 C40 H40C 109.5 . .
H40A C40 H40C 109.5 . .
H40B C40 H40C 109.5 . .
C39 C41 C12 113.7(15) . .
C39 C41 H41A 108.8 . .
C12 C41 H41A 108.8 . .
C39 C41 H41B 108.8 . .
C12 C41 H41B 108.8 . .
H41A C41 H41B 107.7 . .
I5' I4 C42 159.6(17) 12_546 .
I3 C42 I4 108.5(3) . .
I3 C42 H42A 110.0 . .
I4 C42 H42A 110.0 . .
I3 C42 H42B 110.0 . .
I4 C42 H42B 110.0 . .
H42A C42 H42B 108.4 . .
I4 I5' C43 110.3(11) 11_666 .
I5' C43 I6 128.2(12) . .
I6 C43 I5 169.8(17) . .
I6 C43 H43A 93.2 . .
I5 C43 H43A 93.2 . .
I6 C43 H43B 93.2 . .
I5 C43 H43B 93.2 . .
H43A C43 H43B 103.0 . .
I5' C43 H43C 105.3 . .
I6 C43 H43C 105.3 . .
I5' C43 H43D 105.3 . .
I6 C43 H43D 105.3 . .
H43C C43 H43D 106.0 . .
I8 C44 I7 146(2) . .
I8 C44 H44A 100.4 . .
I7 C44 H44A 100.4 . .
I8 C44 H44B 100.4 . .
I7 C44 H44B 100.4 . .
H44A C44 H44B 104.3 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 N3 2.385(15) 12_545
Cd1 N2 2.437(15) 12_546
Cd1 N1 2.553(14) .
Cd1 I2 2.7398(18) .
Cd1 I1 2.7444(19) .
O1 C6 1.20(2) .
O2 C6 1.37(2) .
O2 C7 1.381(17) .
O3 C19 1.17(2) .
O4 C20 1.385(18) .
O4 C19 1.42(2) .
O5 C33 1.17(3) .
O6 C33 1.33(3) .
O6 C34 1.47(2) .
N1 C5 1.30(2) .
N1 C1 1.33(2) .
N2 C18 1.26(2) .
N2 C14 1.41(2) .
N2 Cd1 2.437(15) 11_666
N3 C28 1.29(2) .
N3 C32 1.37(2) .
N3 Cd1 2.386(15) 11_665
C1 C2 1.37(2) .
C1 H1A 0.9500 .
C2 C3 1.36(2) .
C2 H2A 0.9500 .
C3 C4 1.32(2) .
C3 C6 1.47(3) .
C4 C5 1.43(2) .
C4 H4A 0.9500 .
C5 H5A 0.9500 .
C7 C12 1.39(2) .
C7 C8 1.42(2) .
C8 C9 1.42(2) .
C8 C27 1.44(2) .
C9 C10 1.40(2) .
C9 H9A 0.9500 .
C10 C11 1.33(2) .
C10 C13 1.49(2) .
C11 C12 1.51(2) .
C11 H11A 0.9500 .
C12 C41 1.53(2) .
C13 H13A 0.9800 .
C13 H13B 0.9800 .
C13 H13C 0.9800 .
C14 C15 1.33(2) .
C14 H14A 0.9500 .
C15 C16 1.40(2) .
C15 H15A 0.9500 .
C16 C17 1.42(2) .
C16 C19 1.49(2) .
C17 C18 1.38(2) .
C17 H17A 0.9500 .
C18 H18A 0.9500 .
C20 C21 1.33(2) .
C20 C25 1.37(2) .
C21 C22 1.41(2) .
C21 H21A 0.9500 .
C22 C23 1.43(3) .
C22 H22A 0.9500 .
C23 C24 1.35(2) .
C23 C26 1.59(2) .
C24 C25 1.34(2) .
C24 H24A 0.9500 .
C25 C27 1.53(2) .
C26 H26A 0.9800 .
C26 H26B 0.9800 .
C26 H26C 0.9800 .
C27 H27A 0.9900 .
C27 H27B 0.9900 .
C28 C29 1.39(3) .
C28 H28A 0.9500 .
C29 C30 1.31(3) .
C29 H29A 0.9500 .
C30 C31 1.42(3) .
C30 C33 1.56(3) .
C31 C32 1.33(3) .
C31 H31A 0.9500 .
C32 H32A 0.9500 .
C34 C39 1.31(3) .
C34 C35 1.39(3) .
C35 C36 1.35(3) .
C35 H35A 0.9500 .
C36 C37 1.44(3) .
C36 H36A 0.9500 .
C37 C38 1.44(3) .
C37 C40 1.55(3) .
C38 C39 1.37(3) .
C38 H38A 0.9500 .
C39 C41 1.52(2) .
C40 H40A 0.9800 .
C40 H40B 0.9800 .
C40 H40C 0.9800 .
C41 H41A 0.9900 .
C41 H41B 0.9900 .
I3 C42 2.029(4) .
I4 I5' 2.20(3) 12_546
I4 C42 2.300(4) .
C42 H42A 0.9900 .
C42 H42B 0.9900 .
I5 C43 2.462(5) .
I5' I4 2.20(3) 11_666
I5' C43 2.380(4) .
I6 C43 2.442(5) .
C43 H43A 0.9900 .
C43 H43B 0.9900 .
C43 H43C 0.9900 .
C43 H43D 0.9900 .
C44 I8 1.841(5) .
C44 I7 2.471(5) .
C44 H44A 0.9900 .
C44 H44B 0.9900 .
