#------------------------------------------------------------------------------
#$Date: 2021-11-10 00:56:37 +0200 (Wed, 10 Nov 2021) $
#$Revision: 270542 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/92/7129215.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_7129215
loop_
_publ_author_name
'Li, Xin'
'Li, Yanger'
'Yang, Xiaoman'
'Yan, Chaoyue'
'Zhang, Kai'
'Liang, Xiaoxiao'
'Zhang, Jinli'
'Gai, Yanli'
'Xiong, Kecai'
_publ_section_title
;
 Cationic coordination polymers with thirteen-fold interpenetrating dia
 networks: selective coloration and ion-controlled photochromism
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D1CC05255A
_journal_year                    2021
_chemical_formula_sum            'C48 H38 Cd2 I4 N4 O11'
_chemical_formula_weight         1579.22
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2020-10-25 deposited with the CCDC.	2021-10-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.6610(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.9067(3)
_cell_length_b                   33.3651(10)
_cell_length_c                   14.2180(5)
_cell_measurement_reflns_used    9791
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.37
_cell_measurement_theta_min      2.33
_cell_volume                     5139.0(3)
_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 (Sheldrick 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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_reflns_av_R_equivalents  0.0406
_diffrn_reflns_av_unetI/netI     0.0218
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_k_min       -41
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            79202
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.390
_diffrn_reflns_theta_min         2.242
_exptl_absorpt_coefficient_mu    3.292
_exptl_absorpt_correction_T_max  0.821
_exptl_absorpt_correction_T_min  0.581
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            orange-red
_exptl_crystal_density_diffrn    2.041
_exptl_crystal_description       block
_exptl_crystal_F_000             3000
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.060
_refine_diff_density_max         2.746
_refine_diff_density_min         -3.460
_refine_diff_density_rms         0.203
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     626
_refine_ls_number_reflns         10508
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0813
_refine_ls_R_factor_gt           0.0742
_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)+(0.1202P)²+47.6058P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2197
_refine_ls_wR_factor_ref         0.2269
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9261
_reflns_number_total             10508
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1cc05255a2.cif
_cod_data_source_block           Cd-CMOF
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7129215
_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   0.589
_shelx_estimated_absorpt_t_max   0.827
_shelxl_version_number           2014-3
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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 0.76743(8) 0.57463(2) 0.57010(9) 0.0891(3) Uani 1 1 d . . . . .
I2 I 0.94531(11) 0.69613(3) 0.65442(8) 0.0903(3) Uani 1 1 d . . . . .
Cd1 Cd 1.23505(4) 0.61552(2) 0.24581(3) 0.02296(15) Uani 1 1 d . . . . .
O1 O 1.0919(5) 0.6660(2) 0.1748(4) 0.0468(14) Uani 1 1 d . . . . .
O2 O 1.0181(6) 0.6055(2) 0.1868(6) 0.0575(17) Uani 1 1 d . . . . .
O3 O -0.5543(5) 0.8821(2) -0.1832(5) 0.0522(16) Uani 1 1 d . . . . .
O4 O -0.6389(5) 0.82306(19) -0.2147(4) 0.0416(13) Uani 1 1 d . . . . .
O5 O 1.2018(5) 0.56323(17) 0.3571(4) 0.0390(12) Uani 1 1 d . . . . .
O6 O 1.1550(6) 0.62484(17) 0.3936(4) 0.0450(14) Uani 1 1 d . . . . .
O7 O 1.2998(6) 0.5540(2) 0.1431(4) 0.0498(15) Uani 1 1 d . . . . .
O8 O 1.3129(9) 0.6163(2) 0.1024(5) 0.069(2) Uani 1 1 d . . . . .
O9 O 0.8709(9) 0.5741(3) 0.3197(8) 0.088(3) Uani 1 1 d . . . . .
O10 O 0.6200(3) 0.56712(9) 0.2370(2) 0.106(4) Uani 1 1 d G . . . .
O11 O 0.2412(3) 0.66602(13) -0.2161(2) 0.226(10) Uiso 1 1 d G . . . .
N1 N 0.5221(2) 0.70139(9) 0.0345(2) 0.0351(13) Uani 1 1 d G . . . .
N2 N -0.0679(3) 0.77425(15) -0.1137(3) 0.0380(14) Uani 1 1 d G . . . .
N3 N 1.0543(4) 0.53598(17) 0.7772(2) 0.0395(15) Uani 1 1 d G . . . .
N4 N 1.4649(4) 0.53542(19) -0.2736(3) 0.0393(15) Uani 1 1 d G . . . .
C1 C 1.0047(2) 0.64207(9) 0.16555(19) 0.0429(19) Uani 1 1 d G . . . .
C2 C 0.8760(2) 0.65708(8) 0.13085(18) 0.0382(17) Uani 1 1 d G . . . .
C3 C 0.7758(2) 0.63223(8) 0.12251(18) 0.053(2) Uani 1 1 d G . . . .
H3 H 0.7864 0.6055 0.1401 0.063 Uiso 1 1 calc R U . . .
C4 C 0.6586(8) 0.6457(3) 0.0886(8) 0.053(2) Uani 1 1 d . . . . .
H4 H 0.5917 0.6283 0.0807 0.064 Uiso 1 1 calc R U . . .
C5 C 0.6446(6) 0.6861(2) 0.0668(5) 0.0348(15) Uani 1 1 d . . . . .
C6 C 0.7428(7) 0.7123(2) 0.0799(6) 0.0376(16) Uani 1 1 d . . . . .
H6 H 0.7319 0.7395 0.0672 0.045 Uiso 1 1 calc R U . . .
C7 C 0.8573(7) 0.6973(2) 0.1122(5) 0.0351(15) Uani 1 1 d . . . . .
H7 H 0.9241 0.7147 0.1218 0.042 Uiso 1 1 calc R U . . .
C8 C 0.4266(7) 0.6911(3) 0.0794(6) 0.0399(18) Uani 1 1 d . . . . .
H8 H 0.4389 0.6744 0.1321 0.048 Uiso 1 1 calc R U . . .
C9 C 0.3098(7) 0.7046(3) 0.0490(6) 0.0421(18) Uani 1 1 d . . . . .
H9 H 0.2439 0.6970 0.0810 0.050 Uiso 1 1 calc R U . . .
C10 C 0.2901(7) 0.7294(2) -0.0285(6) 0.0411(18) Uani 1 1 d . . . . .
C11 C 0.3944(8) 0.7413(4) -0.0701(8) 0.069(4) Uani 1 1 d . . . . .
H11 H 0.3865 0.7602 -0.1184 0.082 Uiso 1 1 calc R U . . .
C12 C 0.5061(8) 0.7257(4) -0.0409(8) 0.062(3) Uani 1 1 d . . . . .
H12 H 0.5729 0.7318 -0.0734 0.075 Uiso 1 1 calc R U . . .
C13 C -0.0537(7) 0.7355(2) -0.0874(6) 0.0379(17) Uani 1 1 d . . . . .
H13 H -0.1225 0.7191 -0.0868 0.045 Uiso 1 1 calc R U . . .
C14 C 0.0624(7) 0.7204(3) -0.0616(6) 0.0414(18) Uani 1 1 d . . . . .
H14 H 0.0720 0.6936 -0.0440 0.050 Uiso 1 1 calc R U . . .
C15 C 0.1652(7) 0.7447(3) -0.0616(6) 0.0415(18) Uani 1 1 d . . . . .
C16 C 0.1492(8) 0.7836(3) -0.0924(9) 0.064(3) Uani 1 1 d . . . . .
H16 H 0.2172 0.8000 -0.0965 0.077 Uiso 1 1 calc R U . . .
C17 C 0.0326(8) 0.7980(3) -0.1169(9) 0.062(3) Uani 1 1 d . . . . .
H17 H 0.0219 0.8245 -0.1361 0.074 Uiso 1 1 calc R U . . .
C18 C -0.1914(6) 0.7912(2) -0.1347(6) 0.0374(16) Uani 1 1 d . . . . .
C19 C -0.2121(8) 0.8285(3) -0.0955(8) 0.053(2) Uani 1 1 d . . . . .
H19 H -0.1498 0.8416 -0.0572 0.063 Uiso 1 1 calc R U . . .
C20 C -0.3281(8) 0.8455(3) -0.1152(7) 0.048(2) Uani 1 1 d . . . . .
H20 H -0.3429 0.8709 -0.0922 0.058 Uiso 1 1 calc R U . . .
C21 C -0.4222(7) 0.8250(2) -0.1687(6) 0.0383(17) Uani 1 1 d . . . . .
C22 C -0.3986(7) 0.7875(2) -0.2034(5) 0.0369(16) Uani 1 1 d . . . . .
H22 H -0.4619 0.7733 -0.2382 0.044 Uiso 1 1 calc R U . . .
C23 C -0.2825(7) 0.7706(2) -0.1873(6) 0.0376(16) Uani 1 1 d . . . . .
H23 H -0.2669 0.7456 -0.2121 0.045 Uiso 1 1 calc R U . . .
C24 C -0.5475(7) 0.8446(3) -0.1889(5) 0.0375(17) Uani 1 1 d . . . . .
C25 C 1.1670(6) 0.5888(2) 0.4132(5) 0.0307(14) Uani 1 1 d . . . . .
C26 C 1.1352(7) 0.5747(2) 0.5085(5) 0.0321(14) Uani 1 1 d . . . . .
C27 C 1.1167(9) 0.6026(2) 0.5776(6) 0.0420(18) Uani 1 1 d . . . . .
H27 H 1.1225 0.6298 0.5645 0.050 Uiso 1 1 calc R U . . .
C28 C 1.0895(9) 0.5904(3) 0.6669(6) 0.0452(19) Uani 1 1 d . . . . .
H28 H 1.0748 0.6090 0.7129 0.054 Uiso 1 1 calc R U . . .
C29 C 1.0849(8) 0.5496(3) 0.6849(5) 0.0389(17) Uani 1 1 d . . . . .
C30 C 1.1071(9) 0.5220(2) 0.6185(6) 0.0435(19) Uani 1 1 d . . . . .
H30 H 1.1058 0.4948 0.6326 0.052 Uiso 1 1 calc R U . . .
C31 C 1.1316(8) 0.5345(2) 0.5302(5) 0.0385(16) Uani 1 1 d . . . . .
H31 H 1.1459 0.5155 0.4848 0.046 Uiso 1 1 calc R U . . .
C32 C 0.9830(12) 0.5040(4) 0.7815(7) 0.069(3) Uani 1 1 d . . . . .
H32 H 0.9465 0.4920 0.7263 0.083 Uiso 1 1 calc R U . . .
C33 C 0.9633(13) 0.4887(4) 0.8699(7) 0.072(4) Uani 1 1 d . . . . .
H33 H 0.9189 0.4650 0.8731 0.086 Uiso 1 1 calc R U . . .
C34 C 1.0084(8) 0.5080(3) 0.9524(6) 0.0441(19) Uani 1 1 d . . . . .
C35 C 1.0659(10) 0.5447(3) 0.9430(6) 0.056(3) Uani 1 1 d . . . . .
H35 H 1.0893 0.5604 0.9961 0.068 Uiso 1 1 calc R U . . .
C36 C 1.0880(10) 0.5578(3) 0.8543(7) 0.056(2) Uani 1 1 d . . . . .
H36 H 1.1272 0.5822 0.8483 0.067 Uiso 1 1 calc R U . . .
C37 C 1.3244(7) 0.5796(3) 0.0877(5) 0.0368(16) Uani 1 1 d . . . . .
C38 C 1.3696(7) 0.5680(3) -0.0057(5) 0.0378(16) Uani 1 1 d . . . . .
C39 C 1.3703(9) 0.5281(3) -0.0318(6) 0.0456(19) Uani 1 1 d . . . . .
H39 H 1.3482 0.5084 0.0094 0.055 Uiso 1 1 calc R U . . .
C40 C 1.4041(10) 0.5173(3) -0.1196(6) 0.050(2) Uani 1 1 d . . . . .
H40 H 1.4053 0.4905 -0.1371 0.060 Uiso 1 1 calc R U . . .
C41 C 1.4355(7) 0.5463(3) -0.1802(5) 0.0394(17) Uani 1 1 d . . . . .
C42 C 1.4339(9) 0.5876(3) -0.1554(6) 0.048(2) Uani 1 1 d . . . . .
H42 H 1.4550 0.6073 -0.1969 0.057 Uiso 1 1 calc R U . . .
C43 C 1.4001(9) 0.5973(3) -0.0684(6) 0.0455(19) Uani 1 1 d . . . . .
H43 H 1.3976 0.6241 -0.0508 0.055 Uiso 1 1 calc R U . . .
C44 C 1.4200(8) 0.5570(3) -0.3498(6) 0.0435(19) Uani 1 1 d . . . . .
H44 H 1.3789 0.5809 -0.3419 0.052 Uiso 1 1 calc R U . . .
C45 C 1.4345(8) 0.5438(3) -0.4393(5) 0.0446(19) Uani 1 1 d . . . . .
H45 H 1.4034 0.5588 -0.4918 0.054 Uiso 1 1 calc R U . . .
C46 C 1.4958(7) 0.5080(3) -0.4514(5) 0.0382(17) Uani 1 1 d . . . . .
C47 C 1.5486(10) 0.4885(3) -0.3722(6) 0.052(2) Uani 1 1 d . . . . .
H47 H 1.5948 0.4654 -0.3787 0.062 Uiso 1 1 calc R U . . .
C48 C 1.5342(9) 0.5027(3) -0.2827(6) 0.049(2) Uani 1 1 d . . . . .
H48 H 1.5722 0.4897 -0.2293 0.059 Uiso 1 1 calc R U . . .
I3A I 0.5198(12) 0.6775(5) 0.6158(14) 0.136(5) Uani 0.28(2) 1 d . . P A 2
I4A I 0.7901(10) 0.6087(8) 0.8537(8) 0.192(6) Uani 0.382(17) 1 d . . P A 2
Cd2A Cd 0.7537(19) 0.6362(11) 0.6713(19) 0.090(5) Uani 0.20(4) 1 d . . P A 2
I3B I 0.5287(3) 0.68138(8) 0.6486(6) 0.0932(13) Uani 0.72(2) 1 d . . P A 1
I4B I 0.8015(5) 0.62695(13) 0.8667(3) 0.1264(14) Uani 0.618(17) 1 d . . P A 1
Cd2B Cd 0.7539(5) 0.6445(2) 0.6780(4) 0.0726(10) Uani 0.80(4) 1 d . . P A 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'
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'
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'
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
O8 Cd1 O6 171.9(2) . . ?
O8 Cd1 O3 86.5(3) . 4_776 ?
O6 Cd1 O3 93.2(2) . 4_776 ?
O8 Cd1 O5 133.6(2) . . ?
O6 Cd1 O5 54.43(18) . . ?
O3 Cd1 O5 87.5(2) 4_776 . ?
O8 Cd1 O1 84.8(3) . . ?
O6 Cd1 O1 89.6(2) . . ?
O3 Cd1 O1 133.4(2) 4_776 . ?
O5 Cd1 O1 129.4(2) . . ?
O8 Cd1 O2 98.0(3) . . ?
O6 Cd1 O2 83.2(3) . . ?
O3 Cd1 O2 172.5(2) 4_776 . ?
O5 Cd1 O2 85.0(2) . . ?
O1 Cd1 O2 53.4(2) . . ?
O8 Cd1 O4 86.5(3) . 4_776 ?
O6 Cd1 O4 86.74(19) . 4_776 ?
O3 Cd1 O4 53.4(2) 4_776 4_776 ?
O5 Cd1 O4 124.6(2) . 4_776 ?
O1 Cd1 O4 80.5(2) . 4_776 ?
O2 Cd1 O4 132.6(2) . 4_776 ?
O8 Cd1 O7 51.2(2) . . ?
O6 Cd1 O7 136.94(19) . . ?
O3 Cd1 O7 87.4(2) 4_776 . ?
O5 Cd1 O7 82.63(19) . . ?
O1 Cd1 O7 120.3(2) . . ?
O2 Cd1 O7 90.8(2) . . ?
O4 Cd1 O7 125.63(19) 4_776 . ?
O8 Cd1 C25 160.9(2) . . ?
O6 Cd1 C25 27.0(2) . . ?
O3 Cd1 C25 89.3(2) 4_776 . ?
O5 Cd1 C25 27.4(2) . . ?
O1 Cd1 C25 111.3(2) . . ?
O2 Cd1 C25 84.5(2) . . ?
O4 Cd1 C25 105.7(2) 4_776 . ?
O7 Cd1 C25 110.1(2) . . ?
C1 O1 Cd1 92.6(4) . . ?
C1 O2 Cd1 91.7(4) . . ?
C24 O3 Cd1 93.8(5) . 4_375 ?
C24 O4 Cd1 89.6(5) . 4_375 ?
C25 O5 Cd1 90.3(4) . . ?
C25 O6 Cd1 91.8(4) . . ?
C37 O7 Cd1 84.6(5) . . ?
C37 O8 Cd1 101.1(5) . . ?
C8 N1 C12 120.4(5) . . ?
C8 N1 C5 120.0(5) . . ?
C12 N1 C5 119.7(5) . . ?
C13 N2 C17 120.1(5) . . ?
C13 N2 C18 120.0(6) . . ?
C17 N2 C18 119.9(6) . . ?
C32 N3 C36 120.6(6) . . ?
C32 N3 C29 119.2(7) . . ?
C36 N3 C29 119.9(7) . . ?
C48 N4 C44 120.9(6) . . ?
C48 N4 C41 118.7(6) . . ?
C44 N4 C41 120.4(6) . . ?
O1 C1 O2 122.2(4) . . ?
O1 C1 C2 119.5(3) . . ?
O2 C1 C2 118.3(3) . . ?
C3 C2 C7 118.4(3) . . ?
C3 C2 C1 121.9 . . ?
C7 C2 C1 119.6(3) . . ?
C2 C3 C4 121.9(4) . . ?
C2 C3 H3 119.1 . . ?
C4 C3 H3 119.1 . . ?
C5 C4 C3 117.8(7) . . ?
C5 C4 H4 121.1 . . ?
C3 C4 H4 121.1 . . ?
C6 C5 C4 121.5(7) . . ?
C6 C5 N1 119.4(6) . . ?
C4 C5 N1 119.0(6) . . ?
C7 C6 C5 118.3(7) . . ?
C7 C6 H6 120.8 . . ?
C5 C6 H6 120.8 . . ?
C6 C7 C2 121.9(7) . . ?
C6 C7 H7 119.0 . . ?
C2 C7 H7 119.0 . . ?
N1 C8 C9 120.8(6) . . ?
N1 C8 H8 119.6 . . ?
C9 C8 H8 119.6 . . ?
C8 C9 C10 120.3(7) . . ?
C8 C9 H9 119.8 . . ?
C10 C9 H9 119.8 . . ?
C9 C10 C11 116.7(7) . . ?
C9 C10 C15 121.0(7) . . ?
C11 C10 C15 122.1(7) . . ?
C12 C11 C10 120.7(8) . . ?
C12 C11 H11 119.6 . . ?
C10 C11 H11 119.6 . . ?
N1 C12 C11 120.7(7) . . ?
N1 C12 H12 119.6 . . ?
C11 C12 H12 119.6 . . ?
N2 C13 C14 119.9(7) . . ?
N2 C13 H13 120.0 . . ?
C14 C13 H13 120.0 . . ?
C13 C14 C15 120.4(7) . . ?
C13 C14 H14 119.8 . . ?
C15 C14 H14 119.8 . . ?
C16 C15 C14 118.7(7) . . ?
C16 C15 C10 120.3(7) . . ?
C14 C15 C10 120.9(7) . . ?
C17 C16 C15 119.6(8) . . ?
C17 C16 H16 120.2 . . ?
C15 C16 H16 120.2 . . ?
N2 C17 C16 121.2(7) . . ?
N2 C17 H17 119.4 . . ?
C16 C17 H17 119.4 . . ?
C23 C18 C19 121.9(7) . . ?
C23 C18 N2 121.1(7) . . ?
C19 C18 N2 116.9(7) . . ?
C20 C19 C18 118.2(9) . . ?
C20 C19 H19 120.9 . . ?
C18 C19 H19 120.9 . . ?
C19 C20 C21 120.7(9) . . ?
C19 C20 H20 119.7 . . ?
C21 C20 H20 119.7 . . ?
C22 C21 C20 119.1(7) . . ?
C22 C21 C24 121.8(8) . . ?
C20 C21 C24 119.1(8) . . ?
C23 C22 C21 121.1(8) . . ?
C23 C22 H22 119.5 . . ?
C21 C22 H22 119.5 . . ?
C18 C23 C22 119.0(8) . . ?
C18 C23 H23 120.5 . . ?
C22 C23 H23 120.5 . . ?
O4 C24 O3 122.8(7) . . ?
O4 C24 C21 118.6(8) . . ?
O3 C24 C21 118.5(7) . . ?
O6 C25 O5 123.2(7) . . ?
O6 C25 C26 118.3(7) . . ?
O5 C25 C26 118.5(6) . . ?
O6 C25 Cd1 61.1(4) . . ?
O5 C25 Cd1 62.2(4) . . ?
C26 C25 Cd1 177.2(5) . . ?
C31 C26 C27 118.9(7) . . ?
C31 C26 C25 121.2(7) . . ?
C27 C26 C25 119.7(7) . . ?
C26 C27 C28 120.8(8) . . ?
C26 C27 H27 119.6 . . ?
C28 C27 H27 119.6 . . ?
C29 C28 C27 118.0(8) . . ?
C29 C28 H28 121.0 . . ?
C27 C28 H28 121.0 . . ?
C30 C29 C28 121.5(7) . . ?
C30 C29 N3 119.4(7) . . ?
C28 C29 N3 119.1(7) . . ?
C29 C30 C31 119.9(8) . . ?
C29 C30 H30 120.1 . . ?
C31 C30 H30 120.1 . . ?
C30 C31 C26 120.8(7) . . ?
C30 C31 H31 119.6 . . ?
C26 C31 H31 119.6 . . ?
N3 C32 C33 119.3(9) . . ?
N3 C32 H32 120.3 . . ?
C33 C32 H32 120.3 . . ?
C34 C33 C32 121.2(9) . . ?
C34 C33 H33 119.4 . . ?
C32 C33 H33 119.4 . . ?
C33 C34 C35 116.8(8) . . ?
C33 C34 C34 122.5(10) . 3_767 ?
C35 C34 C34 120.7(10) . 3_767 ?
C36 C35 C34 119.7(9) . . ?
C36 C35 H35 120.1 . . ?
C34 C35 H35 120.1 . . ?
N3 C36 C35 121.2(9) . . ?
N3 C36 H36 119.4 . . ?
C35 C36 H36 119.4 . . ?
O7 C37 O8 123.2(7) . . ?
O7 C37 C38 120.4(8) . . ?
O8 C37 C38 116.5(7) . . ?
C39 C38 C43 119.7(7) . . ?
C39 C38 C37 119.6(8) . . ?
C43 C38 C37 120.5(7) . . ?
C38 C39 C40 120.1(8) . . ?
C38 C39 H39 119.9 . . ?
C40 C39 H39 119.9 . . ?
C41 C40 C39 119.6(8) . . ?
C41 C40 H40 120.2 . . ?
C39 C40 H40 120.2 . . ?
C40 C41 C42 121.3(7) . . ?
C40 C41 N4 119.9(8) . . ?
C42 C41 N4 118.8(7) . . ?
C43 C42 C41 117.7(8) . . ?
C43 C42 H42 121.2 . . ?
C41 C42 H42 121.2 . . ?
C42 C43 C38 121.6(8) . . ?
C42 C43 H43 119.2 . . ?
C38 C43 H43 119.2 . . ?
N4 C44 C45 120.4(7) . . ?
N4 C44 H44 119.8 . . ?
C45 C44 H44 119.8 . . ?
C44 C45 C46 119.9(8) . . ?
C44 C45 H45 120.1 . . ?
C46 C45 H45 120.1 . . ?
C47 C46 C45 118.0(7) . . ?
C47 C46 C46 121.8(9) . 3_864 ?
C45 C46 C46 120.2(9) . 3_864 ?
C46 C47 C48 120.8(8) . . ?
C46 C47 H47 119.6 . . ?
C48 C47 H47 119.6 . . ?
N4 C48 C47 119.5(7) . . ?
N4 C48 H48 120.3 . . ?
C47 C48 H48 120.3 . . ?
I1 Cd2A I4A 104.8(12) . . ?
I1 Cd2A I2 114.8(7) . . ?
I4A Cd2A I2 106.3(12) . . ?
I1 Cd2A I3A 109.7(12) . . ?
I4A Cd2A I3A 116.1(8) . . ?
I2 Cd2A I3A 105.4(10) . . ?
I3B Cd2B I4B 108.1(3) . . ?
I3B Cd2B I2 112.3(2) . . ?
I4B Cd2B I2 101.11(15) . . ?
I3B Cd2B I1 113.17(19) . . ?
I4B Cd2B I1 110.0(2) . . ?
I2 Cd2B I1 111.4(2) . . ?
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
I1 Cd2A 2.52(4) . ?
I1 Cd2B 2.804(7) . ?
I2 Cd2B 2.757(5) . ?
I2 Cd2A 2.92(3) . ?
Cd1 O8 2.298(6) . ?
Cd1 O6 2.388(5) . ?
Cd1 O3 2.401(6) 4_776 ?
Cd1 O5 2.411(5) . ?
Cd1 O1 2.435(6) . ?
Cd1 O2 2.440(6) . ?
Cd1 O4 2.495(6) 4_776 ?
Cd1 O7 2.661(6) . ?
Cd1 C25 2.725(7) . ?
O1 C1 1.238(7) . ?
O2 C1 1.262(7) . ?
O3 C24 1.256(11) . ?
O3 Cd1 2.401(6) 4_375 ?
O4 C24 1.249(11) . ?
O4 Cd1 2.495(6) 4_375 ?
O5 C25 1.256(9) . ?
O6 C25 1.239(9) . ?
O7 C37 1.214(10) . ?
O8 C37 1.250(11) . ?
N1 C8 1.330(8) . ?
N1 C12 1.339(9) . ?
N1 C5 1.453(7) . ?
N2 C13 1.350(9) . ?
N2 C17 1.356(10) . ?
N2 C18 1.459(7) . ?
N3 C32 1.324(12) . ?
N3 C36 1.331(11) . ?
N3 C29 1.464(7) . ?
N4 C48 1.343(9) . ?
N4 C44 1.345(9) . ?
N4 C41 1.448(8) . ?
C1 C2 1.5181 . ?
C2 C3 1.3660 . ?
C2 C7 1.378(8) . ?
C3 C4 1.388(8) . ?
C3 H3 0.9300 . ?
C4 C5 1.387(12) . ?
C4 H4 0.9300 . ?
C5 C6 1.380(11) . ?
C6 C7 1.375(10) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 C9 1.373(11) . ?
C8 H8 0.9300 . ?
C9 C10 1.374(11) . ?
C9 H9 0.9300 . ?
C10 C11 1.400(11) . ?
C10 C15 1.479(10) . ?
C11 C12 1.346(12) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 C14 1.373(10) . ?
C13 H13 0.9300 . ?
C14 C15 1.384(11) . ?
C14 H14 0.9300 . ?
C15 C16 1.374(12) . ?
C16 C17 1.366(12) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
C18 C23 1.358(12) . ?
C18 C19 1.393(13) . ?
C19 C20 1.385(11) . ?
C19 H19 0.9300 . ?
C20 C21 1.385(13) . ?
C20 H20 0.9300 . ?
C21 C22 1.381(12) . ?
C21 C24 1.513(10) . ?
C22 C23 1.380(10) . ?
C22 H22 0.9300 . ?
C23 H23 0.9300 . ?
C25 C26 1.511(9) . ?
C26 C31 1.380(11) . ?
C26 C27 1.385(11) . ?
C27 C28 1.397(11) . ?
C27 H27 0.9300 . ?
C28 C29 1.387(12) . ?
C28 H28 0.9300 . ?
C29 C30 1.359(12) . ?
C30 C31 1.377(10) . ?
C30 H30 0.9300 . ?
C31 H31 0.9300 . ?
C32 C33 1.396(13) . ?
C32 H32 0.9300 . ?
C33 C34 1.379(13) . ?
C33 H33 0.9300 . ?
C34 C35 1.388(13) . ?
C34 C34 1.486(15) 3_767 ?
C35 C36 1.382(12) . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?
C37 C38 1.520(10) . ?
C38 C39 1.382(12) . ?
C38 C43 1.389(12) . ?
C39 C40 1.389(11) . ?
C39 H39 0.9300 . ?
C40 C41 1.366(13) . ?
C40 H40 0.9300 . ?
C41 C42 1.422(13) . ?
C42 C43 1.370(11) . ?
C42 H42 0.9300 . ?
C43 H43 0.9300 . ?
C44 C45 1.372(11) . ?
C44 H44 0.9300 . ?
C45 C46 1.390(11) . ?
C45 H45 0.9300 . ?
C46 C47 1.368(11) . ?
C46 C46 1.495(15) 3_864 ?
C47 C48 1.384(11) . ?
C47 H47 0.9300 . ?
C48 H48 0.9300 . ?
I3A Cd2A 2.93(2) . ?
I4A Cd2A 2.74(2) . ?
I3B Cd2B 2.735(7) . ?
I4B Cd2B 2.736(6) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cd1 O1 C1 O2 -3.8(6) . . . . ?
Cd1 O1 C1 C2 174.04(8) . . . . ?
Cd1 O2 C1 O1 3.8(6) . . . . ?
Cd1 O2 C1 C2 -174.08(8) . . . . ?
O1 C1 C2 C3 -177.7(4) . . . . ?
O2 C1 C2 C3 0.2(5) . . . . ?
O1 C1 C2 C7 -1.5(5) . . . . ?
O2 C1 C2 C7 176.4(6) . . . . ?
C7 C2 C3 C4 5.4(7) . . . . ?
C1 C2 C3 C4 -178.4(6) . . . . ?
C2 C3 C4 C5 -2.7(12) . . . . ?
C3 C4 C5 C6 -1.2(14) . . . . ?
C3 C4 C5 N1 -177.7(7) . . . . ?
C8 N1 C5 C6 -130.9(8) . . . . ?
C12 N1 C5 C6 49.5(11) . . . . ?
C8 N1 C5 C4 45.6(10) . . . . ?
C12 N1 C5 C4 -134.0(10) . . . . ?
C4 C5 C6 C7 2.3(13) . . . . ?
N1 C5 C6 C7 178.8(6) . . . . ?
C5 C6 C7 C2 0.5(12) . . . . ?
C3 C2 C7 C6 -4.3(9) . . . . ?
C1 C2 C7 C6 179.4(6) . . . . ?
C12 N1 C8 C9 0.7(13) . . . . ?
C5 N1 C8 C9 -178.9(8) . . . . ?
N1 C8 C9 C10 -0.3(14) . . . . ?
C8 C9 C10 C11 -3.2(15) . . . . ?
C8 C9 C10 C15 -179.3(9) . . . . ?
C9 C10 C11 C12 6.6(19) . . . . ?
C15 C10 C11 C12 -177.3(12) . . . . ?
C8 N1 C12 C11 2.7(17) . . . . ?
C5 N1 C12 C11 -177.7(11) . . . . ?
C10 C11 C12 N1 -7(2) . . . . ?
C17 N2 C13 C14 1.6(13) . . . . ?
C18 N2 C13 C14 -175.6(7) . . . . ?
N2 C13 C14 C15 0.5(13) . . . . ?
C13 C14 C15 C16 -3.2(15) . . . . ?
C13 C14 C15 C10 176.3(9) . . . . ?
C9 C10 C15 C16 139.9(11) . . . . ?
C11 C10 C15 C16 -36.0(16) . . . . ?
C9 C10 C15 C14 -39.6(14) . . . . ?
C11 C10 C15 C14 144.5(11) . . . . ?
C14 C15 C16 C17 3.7(18) . . . . ?
C10 C15 C16 C17 -175.8(11) . . . . ?
C13 N2 C17 C16 -1.0(16) . . . . ?
C18 N2 C17 C16 176.2(11) . . . . ?
C15 C16 C17 N2 -2(2) . . . . ?
C13 N2 C18 C23 -43.7(10) . . . . ?
C17 N2 C18 C23 139.1(9) . . . . ?
C13 N2 C18 C19 134.1(8) . . . . ?
C17 N2 C18 C19 -43.1(11) . . . . ?
C23 C18 C19 C20 -3.0(14) . . . . ?
N2 C18 C19 C20 179.2(8) . . . . ?
C18 C19 C20 C21 3.0(15) . . . . ?
C19 C20 C21 C22 -0.8(13) . . . . ?
C19 C20 C21 C24 -179.8(8) . . . . ?
C20 C21 C22 C23 -1.4(12) . . . . ?
C24 C21 C22 C23 177.5(7) . . . . ?
C19 C18 C23 C22 0.8(12) . . . . ?
N2 C18 C23 C22 178.6(6) . . . . ?
C21 C22 C23 C18 1.4(11) . . . . ?
Cd1 O4 C24 O3 7.0(8) 4_375 . . . ?
Cd1 O4 C24 C21 -169.7(6) 4_375 . . . ?
Cd1 O3 C24 O4 -7.2(8) 4_375 . . . ?
Cd1 O3 C24 C21 169.4(6) 4_375 . . . ?
C22 C21 C24 O4 19.5(10) . . . . ?
C20 C21 C24 O4 -161.5(8) . . . . ?
C22 C21 C24 O3 -157.3(8) . . . . ?
C20 C21 C24 O3 21.6(11) . . . . ?
Cd1 O6 C25 O5 -4.7(8) . . . . ?
Cd1 O6 C25 C26 176.9(6) . . . . ?
Cd1 O5 C25 O6 4.6(8) . . . . ?
Cd1 O5 C25 C26 -176.9(6) . . . . ?
O6 C25 C26 C31 171.8(8) . . . . ?
O5 C25 C26 C31 -6.7(11) . . . . ?
O6 C25 C26 C27 -12.3(11) . . . . ?
O5 C25 C26 C27 169.2(7) . . . . ?
C31 C26 C27 C28 -2.8(13) . . . . ?
C25 C26 C27 C28 -178.8(8) . . . . ?
C26 C27 C28 C29 1.7(14) . . . . ?
C27 C28 C29 C30 0.6(14) . . . . ?
C27 C28 C29 N3 -178.9(8) . . . . ?
C32 N3 C29 C30 -38.2(12) . . . . ?
C36 N3 C29 C30 148.2(9) . . . . ?
C32 N3 C29 C28 141.3(10) . . . . ?
C36 N3 C29 C28 -32.4(11) . . . . ?
C28 C29 C30 C31 -1.8(14) . . . . ?
N3 C29 C30 C31 177.7(8) . . . . ?
C29 C30 C31 C26 0.7(14) . . . . ?
C27 C26 C31 C30 1.6(13) . . . . ?
C25 C26 C31 C30 177.5(8) . . . . ?
C36 N3 C32 C33 -12.5(18) . . . . ?
C29 N3 C32 C33 173.9(11) . . . . ?
N3 C32 C33 C34 5(2) . . . . ?
C32 C33 C34 C35 4.6(19) . . . . ?
C32 C33 C34 C34 -178.5(13) . . . 3_767 ?
C33 C34 C35 C36 -7.5(16) . . . . ?
C34 C34 C35 C36 175.6(12) 3_767 . . . ?
C32 N3 C36 C35 9.8(16) . . . . ?
C29 N3 C36 C35 -176.7(9) . . . . ?
C34 C35 C36 N3 0.6(17) . . . . ?
Cd1 O7 C37 O8 1.4(9) . . . . ?
Cd1 O7 C37 C38 -177.5(7) . . . . ?
Cd1 O8 C37 O7 -1.6(10) . . . . ?
Cd1 O8 C37 C38 177.3(5) . . . . ?
O7 C37 C38 C39 6.7(12) . . . . ?
O8 C37 C38 C39 -172.2(9) . . . . ?
O7 C37 C38 C43 -178.8(8) . . . . ?
O8 C37 C38 C43 2.3(12) . . . . ?
C43 C38 C39 C40 1.4(14) . . . . ?
C37 C38 C39 C40 176.0(8) . . . . ?
C38 C39 C40 C41 -0.6(15) . . . . ?
C39 C40 C41 C42 -0.3(14) . . . . ?
C39 C40 C41 N4 -177.0(8) . . . . ?
C48 N4 C41 C40 -41.5(12) . . . . ?
C44 N4 C41 C40 136.3(9) . . . . ?
C48 N4 C41 C42 141.7(9) . . . . ?
C44 N4 C41 C42 -40.5(11) . . . . ?
C40 C41 C42 C43 0.3(14) . . . . ?
N4 C41 C42 C43 177.0(8) . . . . ?
C41 C42 C43 C38 0.6(14) . . . . ?
C39 C38 C43 C42 -1.5(14) . . . . ?
C37 C38 C43 C42 -176.0(8) . . . . ?
C48 N4 C44 C45 6.1(14) . . . . ?
C41 N4 C44 C45 -171.6(8) . . . . ?
N4 C44 C45 C46 0.1(14) . . . . ?
C44 C45 C46 C47 -5.2(14) . . . . ?
C44 C45 C46 C46 175.7(10) . . . 3_864 ?
C45 C46 C47 C48 4.3(15) . . . . ?
C46 C46 C47 C48 -176.6(11) 3_864 . . . ?
C44 N4 C48 C47 -7.0(14) . . . . ?
C41 N4 C48 C47 170.8(9) . . . . ?
C46 C47 C48 N4 1.7(16) . . . . ?
