#------------------------------------------------------------------------------
#$Date: 2020-04-10 02:04:47 +0300 (Fri, 10 Apr 2020) $
#$Revision: 250572 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/46/4134664.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_4134664
loop_
_publ_author_name
'Chen, Xu-Lang'
'Shen, Yun-Jia'
'Gao, Chao'
'Yang, Jian'
'Sun, Xin'
'Zhang, Xin'
'Yang, Yu-Dong'
'Wei, Gong-Ping'
'Xiang, Jun-Feng'
'Sessler, Jonathan L.'
'Gong, Han-Yuan'
_publ_section_title
;
 Regulating the Structures of Self-Assembled Mechanically Interlocked
 Moleculecular Constructs via Dianion Precursor Substituent Effects.
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/jacs.9b13473
_journal_year                    2020
_chemical_formula_sum            'C65 H81 Cd N11 O33'
_chemical_formula_weight         1656.80
_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_Hall           '-P 2yb'
_space_group_name_H-M_alt        'P 1 21/m 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 114.07(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.880(3)
_cell_length_b                   20.339(4)
_cell_length_c                   15.174(3)
_cell_measurement_reflns_used    6581
_cell_measurement_temperature    173.1500
_cell_measurement_theta_max      24.997
_cell_measurement_theta_min      1.470
_cell_volume                     3629.4(16)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      173.1500
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type
;
Saturn724+ (2x2 bin mode)
;
_diffrn_measurement_method       dtprofit.ref
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0644
_diffrn_reflns_av_unetI/netI     0.0358
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            43224
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.997
_diffrn_reflns_theta_max         24.997
_diffrn_reflns_theta_min         1.470
_exptl_absorpt_coefficient_mu    0.400
_exptl_absorpt_correction_T_max  0.0000
_exptl_absorpt_correction_T_min  0.0000
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.516
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1720
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.909
_refine_diff_density_min         -0.870
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     538
_refine_ls_number_reflns         6581
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.0647
_refine_ls_R_factor_gt           0.0637
_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)+(0.1000P)²+12.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1754
_refine_ls_wR_factor_ref         0.1764
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6479
_reflns_number_total             6581
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja9b13473_si_026.cif
_cod_data_source_block           B
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'None' was changed
to 'none' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_cell_volume        3629.4(15)
_cod_original_sg_symbol_H-M      'P 21/m'
_cod_database_code               4134664
_shelx_shelxl_version_number     2018/3
_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.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, z'
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 -0.19249(3) 0.250000 0.48980(3) 0.02462(16) Uani 1 2 d S T P . .
O1 O -0.2042(3) 0.13041(16) 0.4896(3) 0.0453(9) Uani 1 1 d . . . . .
O1W O -0.3200(5) 0.250000 0.3330(4) 0.111(4) Uani 1 2 d S T P . .
O2 O -0.0583(3) 0.17708(14) 0.4744(2) 0.0307(7) Uani 1 1 d . . . . .
O2W O -0.0593(4) 0.250000 0.6516(4) 0.0533(15) Uani 1 2 d S T P . .
O3 O 0.1159(2) 0.11196(13) 0.4894(2) 0.0265(6) Uani 1 1 d . . . . .
H3B H 0.076313 0.144600 0.483795 0.040 Uiso 1 1 calc R U . . .
O3W O 0.6425(3) 0.06762(19) 0.3049(3) 0.0476(9) Uani 1 1 d . . . . .
O4W O -0.0206(5) 0.250000 0.2895(4) 0.0495(13) Uani 1 2 d S T P . .
O4 O -0.4964(4) 0.250000 0.3868(4) 0.0483(13) Uani 1 2 d S T P . .
O5W O -0.2614(4) 0.250000 0.1832(4) 0.0502(13) Uani 1 2 d S T P . .
O5 O -0.3443(4) 0.250000 0.5276(4) 0.0368(11) Uani 1 2 d S T P . .
O6W O 0.6421(3) 0.1476(2) 0.0540(3) 0.0576(10) Uani 1 1 d . . . . .
O6 O -0.3609(4) 0.250000 0.6850(4) 0.0460(12) Uani 1 2 d S T P . .
H6B H -0.330442 0.250000 0.646945 0.069 Uiso 1 2 calc R U P . .
O7W O 0.4833(3) 0.12307(19) 0.1280(3) 0.0495(9) Uani 1 1 d . . . . .
O7 O -0.6851(4) 0.250000 0.7848(3) 0.0446(12) Uani 1 2 d S T P . .
O8W O -0.6224(5) 0.250000 0.0949(4) 0.0554(14) Uani 1 2 d S T P . .
O8 O -0.8414(4) 0.250000 0.6471(4) 0.0382(11) Uani 1 2 d S T P . .
O9 O -0.8282(4) 0.250000 0.4868(3) 0.0393(11) Uani 1 2 d S T P . .
H9B H -0.857247 0.250000 0.525907 0.059 Uiso 1 2 calc R U P . .
O9W O -0.7820(5) 0.250000 0.9106(4) 0.0716(19) Uani 1 2 d S T P . .
O10 O 0.2865(3) -0.0551(2) 0.0411(3) 0.0483(9) Uani 1 1 d . . . . .
O10W O -0.7231(5) 0.250000 0.2284(4) 0.0578(14) Uani 1 2 d S T P . .
O11 O 0.2840(3) 0.0545(2) 0.0281(2) 0.0465(9) Uani 1 1 d . . . . .
O11W O -0.4625(6) 0.250000 0.9299(4) 0.0731(19) Uani 1 2 d S T P . .
O12 O 0.1045(3) 0.11894(19) 0.0016(3) 0.0532(10) Uani 1 1 d . . . . .
H12C H 0.170877 0.113112 0.009807 0.080 Uiso 1 1 calc R U . . .
O13 O -0.0169(5) 0.250000 -0.1531(4) 0.0714(19) Uani 1 2 d S T P . .
N1 N 0.2378(3) 0.11005(17) 0.2953(2) 0.0266(7) Uani 1 1 d . . . . .
N2 N 0.3934(3) 0.09206(17) 0.4208(2) 0.0257(7) Uani 1 1 d . . . . .
N3 N 0.4157(3) 0.08276(16) 0.5790(2) 0.0259(7) Uani 1 1 d . . . . .
N4 N 0.4180(3) 0.08098(17) 0.7318(2) 0.0261(7) Uani 1 1 d . . . . .
N5 N 0.2738(3) 0.08977(17) 0.7695(2) 0.0272(7) Uani 1 1 d . . . . .
N6 N -0.0918(5) 0.250000 -0.0405(5) 0.0524(17) Uani 1 2 d S T P . .
C1 C 0.2826(3) 0.10530(19) 0.3912(3) 0.0260(8) Uani 1 1 d . . . . .
H1A H 0.243605 0.110313 0.430613 0.031 Uiso 1 1 calc R U . . .
C2 C 0.3225(4) 0.0989(2) 0.2633(3) 0.0347(10) Uani 1 1 d . . . . .
H2A H 0.313746 0.099073 0.199384 0.042 Uiso 1 1 calc R U . . .
C3 C 0.4194(4) 0.0876(2) 0.3407(3) 0.0347(10) Uani 1 1 d . . . . .
H3A H 0.490233 0.078658 0.340815 0.042 Uiso 1 1 calc R U . . .
C4 C 0.4700(4) 0.08803(19) 0.5207(3) 0.0256(8) Uani 1 1 d . . . . .
C5 C 0.5862(4) 0.0913(2) 0.5503(3) 0.0300(9) Uani 1 1 d . . . . .
H5A H 0.619628 0.094065 0.506495 0.036 Uiso 1 1 calc R U . . .
C6 C 0.6503(4) 0.0902(2) 0.6490(3) 0.0351(10) Uani 1 1 d . . . . .
H6A H 0.729163 0.092262 0.672557 0.042 Uiso 1 1 calc R U . . .
C7 C 0.5993(4) 0.0860(2) 0.7132(3) 0.0339(10) Uani 1 1 d . . . . .
H7A H 0.641782 0.085523 0.779647 0.041 Uiso 1 1 calc R U . . .
C8 C 0.4814(3) 0.0826(2) 0.6735(3) 0.0270(9) Uani 1 1 d . . . . .
C9 C 0.3064(4) 0.0940(2) 0.6975(3) 0.0265(9) Uani 1 1 d . . . . .
H9A H 0.259667 0.104167 0.633790 0.032 Uiso 1 1 calc R U . . .
C10 C 0.4573(4) 0.0670(2) 0.8297(3) 0.0357(10) Uani 1 1 d . . . . .
H10A H 0.531315 0.056014 0.871173 0.043 Uiso 1 1 calc R U . . .
C11 C 0.3671(4) 0.0726(2) 0.8529(3) 0.0352(10) Uani 1 1 d . . . . .
H11A H 0.367355 0.066050 0.913672 0.042 Uiso 1 1 calc R U . . .
C12 C 0.1598(4) 0.1037(2) 0.7622(3) 0.0296(9) Uani 1 1 d . . . . .
H12A H 0.118957 0.128156 0.703270 0.035 Uiso 1 1 calc R U . . .
H12B H 0.165607 0.131546 0.815951 0.035 Uiso 1 1 calc R U . . .
C13 C 0.0913(4) 0.0431(2) 0.7622(3) 0.0265(9) Uani 1 1 d . . . . .
C14 C -0.0124(4) 0.0530(2) 0.7681(3) 0.0283(9) Uani 1 1 d . . . . .
H14A H -0.036953 0.095440 0.772127 0.034 Uiso 1 1 calc R U . . .
C15 C -0.0795(4) -0.0008(2) 0.7678(3) 0.0287(9) Uani 1 1 d . . . . .
H15A H -0.148625 0.006013 0.772113 0.034 Uiso 1 1 calc R U . . .
C16 C -0.0443(4) -0.0645(2) 0.7611(3) 0.0269(9) Uani 1 1 d . . . . .
C17 C 0.0592(4) -0.0740(2) 0.7560(3) 0.0324(10) Uani 1 1 d . . . . .
H17A H 0.084012 -0.116461 0.752633 0.039 Uiso 1 1 calc R U . . .
C18 C 0.1269(4) -0.0208(2) 0.7560(3) 0.0320(9) Uani 1 1 d . . . . .
H18A H 0.196018 -0.027838 0.751746 0.038 Uiso 1 1 calc R U . . .
C19 C 0.1161(4) 0.1226(2) 0.2364(3) 0.0320(10) Uani 1 1 d . . . . .
H19A H 0.104784 0.131149 0.170167 0.038 Uiso 1 1 calc R U . . .
H19B H 0.092234 0.161255 0.260580 0.038 Uiso 1 1 calc R U . . .
C20 C -0.1091(4) 0.1263(2) 0.4852(3) 0.0296(9) Uani 1 1 d . . . . .
C21 C -0.0529(3) 0.06115(19) 0.4927(3) 0.0228(8) Uani 1 1 d . . . . .
C22 C -0.1081(3) 0.00390(19) 0.4987(3) 0.0240(8) Uani 1 1 d . . . . .
H22A H -0.180682 0.006413 0.497722 0.029 Uiso 1 1 calc R U . . .
C23 C 0.0570(3) 0.05697(19) 0.4938(3) 0.0227(8) Uani 1 1 d . . . . .
C24 C -0.4502(5) 0.250000 0.4775(5) 0.0302(13) Uani 1 2 d S T P . .
C25 C -0.5242(5) 0.250000 0.5329(4) 0.0252(12) Uani 1 2 d S T P . .
C26 C -0.6432(5) 0.250000 0.4843(4) 0.0252(12) Uani 1 2 d S T P . .
H26A H -0.676584 0.250000 0.417184 0.030 Uiso 1 2 calc R U P . .
C27 C -0.7119(5) 0.250000 0.5352(4) 0.0240(12) Uani 1 2 d S T P . .
C28 C -0.6624(5) 0.250000 0.6378(4) 0.0245(12) Uani 1 2 d S T P . .
C29 C -0.5440(5) 0.250000 0.6858(4) 0.0297(13) Uani 1 2 d S T P . .
H29A H -0.510597 0.250000 0.752950 0.036 Uiso 1 2 calc R U P . .
C30 C -0.4752(5) 0.250000 0.6354(4) 0.0269(12) Uani 1 2 d S T P . .
C31 C -0.7348(6) 0.250000 0.6950(5) 0.0314(14) Uani 1 2 d S T P . .
C32 C 0.2367(4) -0.0009(3) 0.0279(3) 0.0352(11) Uani 1 1 d . . . . .
C33 C 0.1143(4) -0.0001(2) 0.0127(3) 0.0290(9) Uani 1 1 d . . . . .
C34 C 0.0583(4) -0.0588(2) 0.0121(3) 0.0326(10) Uani 1 1 d . . . . .
H34A H 0.097486 -0.098328 0.020432 0.039 Uiso 1 1 calc R U . . .
C35 C 0.0543(4) 0.0595(2) 0.0008(3) 0.0313(9) Uani 1 1 d . . . . .
C36 C -0.0068(9) 0.250000 -0.0655(7) 0.067(2) Uani 1 2 d S T P . .
H36A H 0.066175 0.250000 -0.016684 0.081 Uiso 1 2 calc R U P . .
C37 C -0.2114(11) 0.250000 -0.1037(13) 0.160(8) Uani 1 2 d S T P . .
H37A H -0.255550 0.250000 -0.065767 0.239 Uiso 1 2 calc R U P . .
H37B H -0.229067 0.288539 -0.143684 0.239 Uiso 0.5 1 calc R U P . .
H37C H -0.229067 0.211461 -0.143684 0.239 Uiso 0.5 1 calc R U P . .
C38 C -0.0708(11) 0.250000 0.0612(7) 0.082(3) Uani 1 2 d S T P . .
H38A H -0.142023 0.250000 0.067512 0.123 Uiso 1 2 calc R U P . .
H38B H -0.028259 0.211461 0.091682 0.123 Uiso 0.5 1 calc R U P . .
H38C H -0.028259 0.288539 0.091682 0.123 Uiso 0.5 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'
Cd Cd -0.8075 1.2024 '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'
H H 0.0000 0.0000 '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
O5 Cd1 O1W 86.3(2) . . ?
O5 Cd1 O2W 94.19(18) . . ?
O1W Cd1 O2W 179.53(18) . . ?
O5 Cd1 O2 140.59(7) . 4_565 ?
O1W Cd1 O2 98.15(14) . 4_565 ?
O2W Cd1 O2 81.48(12) . 4_565 ?
O5 Cd1 O2 140.59(7) . . ?
O1W Cd1 O2 98.15(14) . . ?
O2W Cd1 O2 81.48(12) . . ?
O2 Cd1 O2 77.84(14) 4_565 . ?
O5 Cd1 O1 86.60(7) . 4_565 ?
O1W Cd1 O1 88.90(9) . 4_565 ?
O2W Cd1 O1 91.13(9) . 4_565 ?
O2 Cd1 O1 54.57(10) 4_565 4_565 ?
O2 Cd1 O1 132.40(10) . 4_565 ?
O5 Cd1 O1 86.60(7) . . ?
O1W Cd1 O1 88.90(9) . . ?
O2W Cd1 O1 91.13(9) . . ?
O2 Cd1 O1 132.40(10) 4_565 . ?
O2 Cd1 O1 54.57(10) . . ?
O1 Cd1 O1 172.97(14) 4_565 . ?
O5 Cd1 C20 113.30(9) . 4_565 ?
O1W Cd1 C20 95.54(11) . 4_565 ?
O2W Cd1 C20 84.27(11) . 4_565 ?
O2 Cd1 C20 27.45(11) 4_565 4_565 ?
O2 Cd1 C20 105.26(11) . 4_565 ?
O1 Cd1 C20 27.20(11) 4_565 4_565 ?
O1 Cd1 C20 159.81(11) . 4_565 ?
O5 Cd1 C20 113.30(9) . . ?
O1W Cd1 C20 95.54(11) . . ?
O2W Cd1 C20 84.27(10) . . ?
O2 Cd1 C20 105.26(11) 4_565 . ?
O2 Cd1 C20 27.46(11) . . ?
O1 Cd1 C20 159.81(11) 4_565 . ?
O1 Cd1 C20 27.20(11) . . ?
C20 Cd1 C20 132.61(18) 4_565 . ?
C20 O1 Cd1 90.3(3) . . ?
C20 O2 Cd1 93.5(2) . . ?
C23 O3 H3B 109.5 . . ?
C24 O5 Cd1 133.2(4) . . ?
C30 O6 H6B 109.5 . . ?
C27 O9 H9B 109.5 . . ?
C35 O12 H12C 109.5 . . ?
C1 N1 C2 108.6(4) . . ?
C1 N1 C19 123.7(3) . . ?
C2 N1 C19 127.7(4) . . ?
C1 N2 C3 108.9(4) . . ?
C1 N2 C4 123.1(3) . . ?
C3 N2 C4 127.9(4) . . ?
C8 N3 C4 115.9(4) . . ?
C9 N4 C10 108.7(3) . . ?
C9 N4 C8 123.3(3) . . ?
C10 N4 C8 128.0(4) . . ?
C9 N5 C11 108.8(4) . . ?
C9 N5 C12 125.1(4) . . ?
C11 N5 C12 126.1(4) . . ?
C36 N6 C37 127.2(10) . . ?
C36 N6 C38 119.8(8) . . ?
C37 N6 C38 113.1(10) . . ?
N1 C1 N2 108.0(4) . . ?
N1 C1 H1A 126.0 . . ?
N2 C1 H1A 126.0 . . ?
C3 C2 N1 107.9(4) . . ?
C3 C2 H2A 126.1 . . ?
N1 C2 H2A 126.1 . . ?
C2 C3 N2 106.6(4) . . ?
C2 C3 H3A 126.7 . . ?
N2 C3 H3A 126.7 . . ?
N3 C4 C5 125.5(4) . . ?
N3 C4 N2 112.6(3) . . ?
C5 C4 N2 121.9(4) . . ?
C4 C5 C6 116.2(4) . . ?
C4 C5 H5A 121.9 . . ?
C6 C5 H5A 121.9 . . ?
C7 C6 C5 121.2(4) . . ?
C7 C6 H6A 119.4 . . ?
C5 C6 H6A 119.4 . . ?
C6 C7 C8 116.6(4) . . ?
C6 C7 H7A 121.7 . . ?
C8 C7 H7A 121.7 . . ?
N3 C8 C7 124.6(4) . . ?
N3 C8 N4 113.1(3) . . ?
C7 C8 N4 122.2(4) . . ?
N5 C9 N4 108.5(4) . . ?
N5 C9 H9A 125.7 . . ?
N4 C9 H9A 125.7 . . ?
C11 C10 N4 106.6(4) . . ?
C11 C10 H10A 126.7 . . ?
N4 C10 H10A 126.7 . . ?
C10 C11 N5 107.5(4) . . ?
C10 C11 H11A 126.3 . . ?
N5 C11 H11A 126.3 . . ?
N5 C12 C13 114.3(4) . . ?
N5 C12 H12A 108.7 . . ?
C13 C12 H12A 108.7 . . ?
N5 C12 H12B 108.7 . . ?
C13 C12 H12B 108.7 . . ?
H12A C12 H12B 107.6 . . ?
C14 C13 C18 119.4(4) . . ?
C14 C13 C12 117.2(4) . . ?
C18 C13 C12 123.4(4) . . ?
C13 C14 C15 119.8(4) . . ?
C13 C14 H14A 120.1 . . ?
C15 C14 H14A 120.1 . . ?
C16 C15 C14 120.8(4) . . ?
C16 C15 H15A 119.6 . . ?
C14 C15 H15A 119.6 . . ?
C17 C16 C15 119.0(4) . . ?
C17 C16 C19 120.5(4) . 3_556 ?
C15 C16 C19 120.4(4) . 3_556 ?
C16 C17 C18 120.8(4) . . ?
C16 C17 H17A 119.6 . . ?
C18 C17 H17A 119.6 . . ?
C17 C18 C13 120.2(4) . . ?
C17 C18 H18A 119.9 . . ?
C13 C18 H18A 119.9 . . ?
N1 C19 C16 111.1(3) . 3_556 ?
N1 C19 H19A 109.4 . . ?
C16 C19 H19A 109.4 3_556 . ?
N1 C19 H19B 109.4 . . ?
C16 C19 H19B 109.4 3_556 . ?
H19A C19 H19B 108.0 . . ?
O1 C20 O2 121.3(4) . . ?
O1 C20 C21 120.5(4) . . ?
O2 C20 C21 118.2(4) . . ?
O1 C20 Cd1 62.5(2) . . ?
O2 C20 Cd1 59.1(2) . . ?
C21 C20 Cd1 173.7(3) . . ?
C22 C21 C23 119.2(4) . . ?
C22 C21 C20 120.3(4) . . ?
C23 C21 C20 120.5(4) . . ?
C23 C22 C21 121.1(4) 3_556 . ?
C23 C22 H22A 119.5 3_556 . ?
C21 C22 H22A 119.5 . . ?
O3 C23 C22 118.7(3) . 3_556 ?
O3 C23 C21 121.6(3) . . ?
C22 C23 C21 119.7(4) 3_556 . ?
O4 C24 O5 124.9(6) . . ?
O4 C24 C25 119.1(6) . . ?
O5 C24 C25 116.0(6) . . ?
C26 C25 C30 118.5(5) . . ?
C26 C25 C24 120.7(5) . . ?
C30 C25 C24 120.8(5) . . ?
C27 C26 C25 120.9(5) . . ?
C27 C26 H26A 119.5 . . ?
C25 C26 H26A 119.5 . . ?
O9 C27 C26 120.3(5) . . ?
O9 C27 C28 119.3(5) . . ?
C26 C27 C28 120.3(5) . . ?
C29 C28 C27 118.6(5) . . ?
C29 C28 C31 119.9(5) . . ?
C27 C28 C31 121.5(5) . . ?
C30 C29 C28 121.3(6) . . ?
C30 C29 H29A 119.4 . . ?
C28 C29 H29A 119.4 . . ?
O6 C30 C29 119.2(6) . . ?
O6 C30 C25 120.4(5) . . ?
C29 C30 C25 120.4(5) . . ?
O7 C31 O8 125.6(6) . . ?
O7 C31 C28 117.7(6) . . ?
O8 C31 C28 116.7(6) . . ?
O10 C32 O11 124.2(4) . . ?
O10 C32 C33 118.2(4) . . ?
O11 C32 C33 117.5(4) . . ?
C34 C33 C35 118.8(4) . . ?
C34 C33 C32 120.1(4) . . ?
C35 C33 C32 121.1(4) . . ?
C35 C34 C33 121.4(4) 3 . ?
C35 C34 H34A 119.3 3 . ?
C33 C34 H34A 119.3 . . ?
O12 C35 C34 118.4(4) . 3 ?
O12 C35 C33 121.7(4) . . ?
C34 C35 C33 119.9(4) 3 . ?
O13 C36 N6 124.3(9) . . ?
O13 C36 H36A 117.9 . . ?
N6 C36 H36A 117.9 . . ?
N6 C37 H37A 109.5 . . ?
N6 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
N6 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
N6 C38 H38A 109.5 . . ?
N6 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
N6 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
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
Cd1 O5 2.252(4) . ?
Cd1 O1W 2.274(6) . ?
Cd1 O2W 2.353(5) . ?
Cd1 O2 2.361(3) 4_565 ?
Cd1 O2 2.361(3) . ?
Cd1 O1 2.437(3) 4_565 ?
Cd1 O1 2.437(3) . ?
Cd1 C20 2.747(4) 4_565 ?
Cd1 C20 2.747(4) . ?
O1 C20 1.256(5) . ?
O2 C20 1.269(5) . ?
O3 C23 1.368(5) . ?
O3 H3B 0.8200 . ?
O4 C24 1.258(8) . ?
O5 C24 1.262(8) . ?
O6 C30 1.353(7) . ?
O6 H6B 0.8200 . ?
O7 C31 1.247(8) . ?
O8 C31 1.264(8) . ?
O9 C27 1.373(7) . ?
O9 H9B 0.8200 . ?
O10 C32 1.250(6) . ?
O11 C32 1.280(6) . ?
O12 C35 1.369(6) . ?
O12 H12C 0.8200 . ?
O13 C36 1.283(11) . ?
N1 C1 1.332(5) . ?
N1 C2 1.382(6) . ?
N1 C19 1.476(5) . ?
N2 C1 1.338(5) . ?
N2 C3 1.388(5) . ?
N2 C4 1.435(5) . ?
N3 C8 1.336(5) . ?
N3 C4 1.337(5) . ?
N4 C9 1.341(5) . ?
N4 C10 1.390(5) . ?
N4 C8 1.428(5) . ?
N5 C9 1.323(5) . ?
N5 C11 1.388(6) . ?
N5 C12 1.455(5) . ?
N6 C36 1.297(11) . ?
N6 C37 1.445(14) . ?
N6 C38 1.454(11) . ?
C1 H1A 0.9300 . ?
C2 C3 1.339(7) . ?
C2 H2A 0.9300 . ?
C3 H3A 0.9300 . ?
C4 C5 1.377(6) . ?
C5 C6 1.385(7) . ?
C5 H5A 0.9300 . ?
C6 C7 1.382(6) . ?
C6 H6A 0.9300 . ?
C7 C8 1.388(6) . ?
C7 H7A 0.9300 . ?
C9 H9A 0.9300 . ?
C10 C11 1.349(7) . ?
C10 H10A 0.9300 . ?
C11 H11A 0.9300 . ?
C12 C13 1.516(6) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 C14 1.389(6) . ?
C13 C18 1.394(6) . ?
C14 C15 1.393(6) . ?
C14 H14A 0.9300 . ?
C15 C16 1.390(6) . ?
C15 H15A 0.9300 . ?
C16 C17 1.380(6) . ?
C16 C19 1.510(6) 3_556 ?
C17 C18 1.389(6) . ?
C17 H17A 0.9300 . ?
C18 H18A 0.9300 . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 C21 1.493(6) . ?
C21 C22 1.387(6) . ?
C21 C23 1.410(6) . ?
C22 C23 1.385(5) 3_556 ?
C22 H22A 0.9300 . ?
C24 C25 1.505(8) . ?
C25 C26 1.404(8) . ?
C25 C30 1.420(9) . ?
C26 C27 1.392(8) . ?
C26 H26A 0.9300 . ?
C27 C28 1.421(8) . ?
C28 C29 1.397(9) . ?
C28 C31 1.512(8) . ?
C29 C30 1.387(9) . ?
C29 H29A 0.9300 . ?
C32 C33 1.497(6) . ?
C33 C34 1.393(6) . ?
C33 C35 1.409(6) . ?
C34 C35 1.382(6) 3 ?
C34 H34A 0.9300 . ?
C36 H36A 0.9300 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
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
C2 N1 C1 N2 0.6(5) . . . . ?
C19 N1 C1 N2 178.3(4) . . . . ?
C3 N2 C1 N1 -0.6(5) . . . . ?
C4 N2 C1 N1 175.7(3) . . . . ?
C1 N1 C2 C3 -0.4(5) . . . . ?
C19 N1 C2 C3 -178.0(4) . . . . ?
N1 C2 C3 N2 0.0(5) . . . . ?
C1 N2 C3 C2 0.4(5) . . . . ?
C4 N2 C3 C2 -175.7(4) . . . . ?
C8 N3 C4 C5 2.0(6) . . . . ?
C8 N3 C4 N2 -176.3(3) . . . . ?
C1 N2 C4 N3 15.4(5) . . . . ?
C3 N2 C4 N3 -169.1(4) . . . . ?
C1 N2 C4 C5 -163.0(4) . . . . ?
C3 N2 C4 C5 12.6(6) . . . . ?
N3 C4 C5 C6 -1.3(6) . . . . ?
N2 C4 C5 C6 176.8(4) . . . . ?
C4 C5 C6 C7 0.0(7) . . . . ?
C5 C6 C7 C8 0.4(7) . . . . ?
C4 N3 C8 C7 -1.5(6) . . . . ?
C4 N3 C8 N4 176.3(3) . . . . ?
C6 C7 C8 N3 0.4(7) . . . . ?
C6 C7 C8 N4 -177.3(4) . . . . ?
C9 N4 C8 N3 -14.9(6) . . . . ?
C10 N4 C8 N3 165.6(4) . . . . ?
C9 N4 C8 C7 162.9(4) . . . . ?
C10 N4 C8 C7 -16.5(7) . . . . ?
C11 N5 C9 N4 -0.9(5) . . . . ?
C12 N5 C9 N4 176.8(4) . . . . ?
C10 N4 C9 N5 0.9(5) . . . . ?
C8 N4 C9 N5 -178.6(4) . . . . ?
C9 N4 C10 C11 -0.6(5) . . . . ?
C8 N4 C10 C11 179.0(4) . . . . ?
N4 C10 C11 N5 0.0(5) . . . . ?
C9 N5 C11 C10 0.6(5) . . . . ?
C12 N5 C11 C10 -177.1(4) . . . . ?
C9 N5 C12 C13 105.3(5) . . . . ?
C11 N5 C12 C13 -77.4(5) . . . . ?
N5 C12 C13 C14 171.9(4) . . . . ?
N5 C12 C13 C18 -8.6(6) . . . . ?
C18 C13 C14 C15 0.1(6) . . . . ?
C12 C13 C14 C15 179.6(4) . . . . ?
C13 C14 C15 C16 -0.4(6) . . . . ?
C14 C15 C16 C17 0.9(6) . . . . ?
C14 C15 C16 C19 178.3(4) . . . 3_556 ?
C15 C16 C17 C18 -1.1(6) . . . . ?
C19 C16 C17 C18 -178.4(4) 3_556 . . . ?
C16 C17 C18 C13 0.8(7) . . . . ?
C14 C13 C18 C17 -0.3(6) . . . . ?
C12 C13 C18 C17 -179.8(4) . . . . ?
C1 N1 C19 C16 -68.3(5) . . . 3_556 ?
C2 N1 C19 C16 109.0(5) . . . 3_556 ?
Cd1 O1 C20 O2 -6.4(5) . . . . ?
Cd1 O1 C20 C21 173.7(4) . . . . ?
Cd1 O2 C20 O1 6.6(5) . . . . ?
Cd1 O2 C20 C21 -173.5(3) . . . . ?
O1 C20 C21 C22 3.9(6) . . . . ?
O2 C20 C21 C22 -176.0(4) . . . . ?
O1 C20 C21 C23 -176.0(4) . . . . ?
O2 C20 C21 C23 4.0(6) . . . . ?
C23 C21 C22 C23 0.3(7) . . . 3_556 ?
C20 C21 C22 C23 -179.7(4) . . . 3_556 ?
C22 C21 C23 O3 -179.1(4) . . . . ?
C20 C21 C23 O3 0.8(6) . . . . ?
C22 C21 C23 C22 -0.3(7) . . . 3_556 ?
C20 C21 C23 C22 179.7(4) . . . 3_556 ?
Cd1 O5 C24 O4 0.000(3) . . . . ?
Cd1 O5 C24 C25 180.000(2) . . . . ?
O4 C24 C25 C26 0.000(2) . . . . ?
O5 C24 C25 C26 180.000(2) . . . . ?
O4 C24 C25 C30 180.000(2) . . . . ?
O5 C24 C25 C30 0.000(3) . . . . ?
C30 C25 C26 C27 0.000(3) . . . . ?
C24 C25 C26 C27 180.000(2) . . . . ?
C25 C26 C27 O9 180.000(2) . . . . ?
C25 C26 C27 C28 0.000(2) . . . . ?
O9 C27 C28 C29 180.000(2) . . . . ?
C26 C27 C28 C29 0.000(3) . . . . ?
O9 C27 C28 C31 0.000(3) . . . . ?
C26 C27 C28 C31 180.000(2) . . . . ?
C27 C28 C29 C30 0.000(3) . . . . ?
C31 C28 C29 C30 180.000(2) . . . . ?
C28 C29 C30 O6 180.000(2) . . . . ?
C28 C29 C30 C25 0.000(3) . . . . ?
C26 C25 C30 O6 180.000(2) . . . . ?
C24 C25 C30 O6 0.000(3) . . . . ?
C26 C25 C30 C29 0.000(3) . . . . ?
C24 C25 C30 C29 180.000(2) . . . . ?
C29 C28 C31 O7 0.000(3) . . . . ?
C27 C28 C31 O7 180.000(2) . . . . ?
C29 C28 C31 O8 180.000(2) . . . . ?
C27 C28 C31 O8 0.000(3) . . . . ?
O10 C32 C33 C34 -0.9(6) . . . . ?
O11 C32 C33 C34 -179.9(4) . . . . ?
O10 C32 C33 C35 177.9(4) . . . . ?
O11 C32 C33 C35 -1.1(6) . . . . ?
C35 C33 C34 C35 0.5(7) . . . 3 ?
C32 C33 C34 C35 179.3(4) . . . 3 ?
C34 C33 C35 O12 179.4(4) . . . . ?
C32 C33 C35 O12 0.6(6) . . . . ?
C34 C33 C35 C34 -0.5(7) . . . 3 ?
C32 C33 C35 C34 -179.3(4) . . . 3 ?
C37 N6 C36 O13 0.000(1) . . . . ?
C38 N6 C36 O13 180.000(1) . . . . ?
