#------------------------------------------------------------------------------
#$Date: 2019-11-23 13:15:01 +0200 (Sat, 23 Nov 2019) $
#$Revision: 233422 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/58/7235881.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_7235881
loop_
_publ_author_name
'Xu, Guo-Wang'
'Wu, Ya-Pan'
'Wang, Hai-Bing'
'Wang, Ye-Nan'
'Li, Dong-Sheng'
'Liu, Yun-Ling'
_publ_section_title
;
 Unique topological motifs in two Cd(ii)-coordination polymers:
 mutual-embedded 2D bilayers, 3D polythreaded structures, self-penetrated
 networks and 2D → 2D interpenetrated homochiral bilayers
;
_journal_issue                   47
_journal_name_full               CrystEngComm
_journal_page_first              9055
_journal_paper_doi               10.1039/C5CE01648G
_journal_volume                  17
_journal_year                    2015
_chemical_formula_sum            'C50 H45 Cd2 N9 O13'
_chemical_formula_weight         1204.75
_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   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2015-10-07 deposited with the CCDC.
2015-10-09 downloaded from the CCDC. 1059146
;
_cell_angle_alpha                90
_cell_angle_beta                 116.317(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.6240(11)
_cell_length_b                   11.8156(7)
_cell_length_c                   26.1460(13)
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.054
_cell_measurement_theta_min      2.38
_cell_volume                     4880.3(5)
_computing_cell_refinement       SAINT-Plus(Bruker,2007)
_computing_data_collection       SMART(Bruker,2007)
_computing_data_reduction        SAINT-Plus(Bruker,2007)
_computing_molecular_graphics    SHELXTL(Sheldrick,2008)
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    SHELXTL(Sheldrick,2008,2014)
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0237
_diffrn_reflns_av_unetI/netI     0.0179
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            58588
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.054
_diffrn_reflns_theta_min         2.096
_exptl_absorpt_coefficient_mu    0.948
_exptl_absorpt_correction_T_max  0.884
_exptl_absorpt_correction_T_min  0.787
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.640
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2432
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.130
_refine_diff_density_max         1.073
_refine_diff_density_min         -1.015
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     670
_refine_ls_number_reflns         11760
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.256
_refine_ls_R_factor_all          0.0423
_refine_ls_R_factor_gt           0.0345
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0432P)²+4.5506P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0872
_refine_ls_wR_factor_ref         0.0919
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9937
_reflns_number_total             11760
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5ce01648g2.cif
_cod_data_source_block           added_by_encifer
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7235881
_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   0.764
_shelx_estimated_absorpt_t_max   0.887
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
Cd1 Cd 0.84274(2) 0.61479(2) 0.50599(2) 0.03445(6) Uani 1 1 d . .
Cd2 Cd 0.34361(2) 0.62711(2) 0.76579(2) 0.03983(6) Uani 1 1 d . .
O1 O 0.89398(13) 0.53006(16) 0.43754(8) 0.0493(5) Uani 1 1 d . .
O2 O 0.84389(12) 0.70354(15) 0.42573(8) 0.0455(4) Uani 1 1 d . .
O3 O 0.86298(13) 0.73894(17) 0.33321(9) 0.0526(5) Uani 1 1 d . .
O4 O 1.04335(13) 0.71762(17) 0.24235(9) 0.0514(5) Uani 1 1 d . .
O5 O 1.18453(14) 0.85474(19) 0.29535(9) 0.0555(5) Uani 1 1 d . .
O6 O 1.20226(13) 0.85801(19) 0.21607(8) 0.0517(5) Uani 1 1 d . .
O7 O 0.98616(13) 0.62211(15) 0.56830(10) 0.0508(5) Uani 1 1 d D .
H7A H 1.0111 0.5717 0.5603 0.076 Uiso 1 1 calc DR U
O8 O 0.70110(13) 0.62796(18) 0.45695(9) 0.0524(5) Uani 1 1 d . .
O9 O 0.70307(15) 0.62060(18) 0.54221(9) 0.0578(5) Uani 1 1 d . .
O10 O 0.5335(2) 0.6376(3) 0.49500(15) 0.1117(13) Uani 1 1 d . .
O11 O 0.37322(18) 0.7306(2) 0.59348(12) 0.0762(7) Uani 1 1 d . .
O12 O 0.36638(19) 0.5317(2) 0.69133(11) 0.0765(7) Uani 1 1 d . .
O13 O 0.36423(14) 0.71673(19) 0.69172(9) 0.0580(5) Uani 1 1 d . .
N1 N 0.84458(14) 0.78962(16) 0.54844(9) 0.0394(5) Uani 1 1 d . .
N2 N 0.85510(17) 1.11757(16) 0.61227(10) 0.0436(5) Uani 1 1 d . .
H2A H 0.8580 1.1200 0.6460 0.052 Uiso 1 1 calc R U
N3 N 0.85023(15) 1.43823(17) 0.54283(9) 0.0398(5) Uani 1 1 d . .
N4 N 0.35062(15) 0.80184(18) 0.80747(10) 0.0453(5) Uani 1 1 d . .
N5 N 0.33897(18) 1.12838(17) 0.86552(11) 0.0487(6) Uani 1 1 d . .
H5A H 0.3355 1.1282 0.8973 0.058 Uiso 1 1 calc R U
N6 N 0.33517(15) 1.45472(18) 0.80195(10) 0.0456(5) Uani 1 1 d . .
N7 N 0.49538(16) 0.6207(2) 0.81798(14) 0.0603(7) Uani 1 1 d . .
N8 N 0.75631(14) 0.5891(2) 0.87041(10) 0.0468(5) Uani 1 1 d . .
H8A H 0.7800 0.6530 0.8709 0.056 Uiso 1 1 calc R U
N9 N 0.93114(16) 0.3210(2) 0.92364(11) 0.0513(6) Uani 1 1 d . .
C1 C 0.87477(16) 0.6218(2) 0.41113(11) 0.0369(5) Uani 1 1 d . .
C2 C 0.89347(19) 0.6326(2) 0.36009(12) 0.0440(6) Uani 1 1 d . .
H2B H 0.9540 0.6273 0.3724 0.053 Uiso 1 1 calc R U
H2C H 0.8661 0.5718 0.3333 0.053 Uiso 1 1 calc R U
C3 C 0.89707(17) 0.7828(2) 0.29925(11) 0.0421(6) Uani 1 1 d . .
C4 C 0.95305(16) 0.7268(2) 0.28498(10) 0.0386(5) Uani 1 1 d . .
H4A H 0.9680 0.6524 0.2966 0.046 Uiso 1 1 calc R U
C5 C 0.98760(17) 0.7820(2) 0.25289(11) 0.0415(6) Uani 1 1 d . .
C6 C 0.9640(2) 0.8908(2) 0.23396(14) 0.0551(8) Uani 1 1 d . .
H6B H 0.9869 0.9276 0.2126 0.066 Uiso 1 1 calc R U
C7 C 0.9051(2) 0.9448(3) 0.24737(14) 0.0617(8) Uani 1 1 d . .
H7C H 0.8880 1.0180 0.2341 0.074 Uiso 1 1 calc R U
C8 C 0.8716(2) 0.8925(3) 0.27984(14) 0.0576(8) Uani 1 1 d . .
H8B H 0.8325 0.9299 0.2887 0.069 Uiso 1 1 calc R U
C9 C 1.08401(19) 0.7630(3) 0.21025(12) 0.0517(7) Uani 1 1 d . .
H9B H 1.0437 0.8101 0.1800 0.062 Uiso 1 1 calc R U
H9C H 1.0993 0.7008 0.1924 0.062 Uiso 1 1 calc R U
C10 C 1.16279(17) 0.8326(2) 0.24464(11) 0.0416(6) Uani 1 1 d . .
C11 C 0.8156(2) 0.8783(2) 0.51337(12) 0.0488(7) Uani 1 1 d . .
H11A H 0.7932 0.8650 0.4743 0.059 Uiso 1 1 calc R U
C12 C 0.8168(2) 0.9878(2) 0.53125(12) 0.0478(6) Uani 1 1 d . .
H12A H 0.7951 1.0461 0.5048 0.057 Uiso 1 1 calc R U
C13 C 0.85127(17) 1.01087(19) 0.58993(11) 0.0371(5) Uani 1 1 d . .
C14 C 0.8771(2) 0.9180(2) 0.62595(11) 0.0482(7) Uani 1 1 d . .
H14A H 0.8973 0.9276 0.6651 0.058 Uiso 1 1 calc R U
C15 C 0.87271(19) 0.8117(2) 0.60364(11) 0.0459(6) Uani 1 1 d . .
H15A H 0.8907 0.7510 0.6289 0.055 Uiso 1 1 calc R U
C16 C 0.85483(17) 1.22094(19) 0.58767(11) 0.0373(5) Uani 1 1 d . .
C17 C 0.8734(2) 1.2388(2) 0.54169(13) 0.0544(8) Uani 1 1 d . .
H17A H 0.8875 1.1781 0.5249 0.065 Uiso 1 1 calc R U
C18 C 0.8706(2) 1.3465(2) 0.52142(13) 0.0531(7) Uani 1 1 d . .
H18A H 0.8836 1.3565 0.4909 0.064 Uiso 1 1 calc R U
C19 C 0.83641(19) 1.4211(2) 0.58844(11) 0.0435(6) Uani 1 1 d . .
H19A H 0.8247 1.4838 0.6053 0.052 Uiso 1 1 calc R U
C20 C 0.83833(18) 1.3169(2) 0.61199(11) 0.0421(6) Uani 1 1 d . .
H20A H 0.8287 1.3104 0.6441 0.051 Uiso 1 1 calc R U
C21 C 0.66682(19) 0.6339(2) 0.49009(13) 0.0471(6) Uani 1 1 d . .
C22 C 0.5748(3) 0.6619(6) 0.4598(2) 0.120(2) Uani 1 1 d . .
H22A H 0.5680 0.7415 0.4497 0.145 Uiso 1 1 calc R U
H22B H 0.5486 0.6183 0.4248 0.145 Uiso 1 1 calc R U
C23 C 0.4851(2) 0.7168(4) 0.50361(15) 0.0661(9) Uani 1 1 d . .
C24 C 0.4671(3) 0.8230(4) 0.48000(17) 0.0820(12) Uani 1 1 d . .
H24A H 0.4879 0.8467 0.4547 0.098 Uiso 1 1 calc R U
C25 C 0.4176(4) 0.8938(4) 0.4945(2) 0.1070(18) Uani 1 1 d . .
H25A H 0.4045 0.9656 0.4784 0.128 Uiso 1 1 calc R U
C26 C 0.3876(3) 0.8609(4) 0.5318(2) 0.0925(15) Uani 1 1 d . .
H26A H 0.3555 0.9107 0.5418 0.111 Uiso 1 1 calc R U
C27 C 0.4046(2) 0.7535(3) 0.55507(14) 0.0622(8) Uani 1 1 d . .
C28 C 0.4521(2) 0.6808(3) 0.54070(14) 0.0617(8) Uani 1 1 d . .
H28A H 0.4626 0.6078 0.5555 0.074 Uiso 1 1 calc R U
C29 C 0.3893(3) 0.6229(3) 0.61979(17) 0.0649(9) Uani 1 1 d . .
H29A H 0.4479 0.6022 0.6315 0.078 Uiso 1 1 calc R U
H29B H 0.3537 0.5667 0.5928 0.078 Uiso 1 1 calc R U
C30 C 0.3713(2) 0.6252(3) 0.67142(14) 0.0528(7) Uani 1 1 d . .
C31 C 0.3617(3) 0.8925(3) 0.78149(15) 0.0760(12) Uani 1 1 d . .
H31A H 0.3696 0.8810 0.7490 0.091 Uiso 1 1 calc R U
C32 C 0.3624(3) 0.9988(3) 0.79885(15) 0.0788(12) Uani 1 1 d . .
H32A H 0.3742 1.0576 0.7798 0.095 Uiso 1 1 calc DR U
C33 C 0.34558(17) 1.0234(2) 0.84514(11) 0.0405(5) Uani 1 1 d . .
C34 C 0.3396(2) 0.9296(2) 0.87418(13) 0.0546(8) Uani 1 1 d . .
H34A H 0.3339 0.9384 0.9077 0.066 Uiso 1 1 calc R U
C35 C 0.3419(2) 0.8230(2) 0.85408(13) 0.0517(7) Uani 1 1 d . .
H35A H 0.3370 0.7617 0.8747 0.062 Uiso 1 1 calc R U
C36 C 0.33712(18) 1.2339(2) 0.84242(12) 0.0429(6) Uani 1 1 d . .
C37 C 0.3286(4) 1.2630(3) 0.78826(19) 0.119(2) Uani 1 1 d . .
H37A H 0.3165 1.2058 0.7613 0.143 Uiso 1 1 calc DR U
C38 C 0.3367(4) 1.3659(3) 0.7736(2) 0.113(2) Uani 1 1 d . .
H38A H 0.3440 1.3760 0.7408 0.136 Uiso 1 1 calc R U
C39 C 0.3298(3) 1.4337(3) 0.84938(16) 0.0788(12) Uani 1 1 d . .
H39A H 0.3256 1.4951 0.8702 0.095 Uiso 1 1 calc R U
C40 C 0.3299(3) 1.3277(3) 0.87043(16) 0.0793(13) Uani 1 1 d . .
H40A H 0.3251 1.3195 0.9042 0.095 Uiso 1 1 calc R U
C41 C 0.5460(2) 0.7080(2) 0.82277(14) 0.0562(7) Uani 1 1 d . .
H41A H 0.5217 0.7796 0.8137 0.067 Uiso 1 1 calc R U
C42 C 0.63119(19) 0.6995(2) 0.84009(13) 0.0515(7) Uani 1 1 d . .
H42A H 0.6631 0.7642 0.8433 0.062 Uiso 1 1 calc R U
C43 C 0.67030(18) 0.5939(2) 0.85297(12) 0.0433(6) Uani 1 1 d . .
C44 C 0.6159(2) 0.5051(3) 0.8495(2) 0.0850(14) Uani 1 1 d . .
H44A H 0.6381 0.4329 0.8608 0.102 Uiso 1 1 calc DR U
C45 C 0.5340(2) 0.5208(3) 0.8307(2) 0.0938(15) Uani 1 1 d . .
H45A H 0.5005 0.4571 0.8259 0.113 Uiso 1 1 calc R U
C46 C 0.81074(17) 0.4966(2) 0.88738(11) 0.0404(5) Uani 1 1 d . .
C47 C 0.89735(18) 0.5183(3) 0.91651(14) 0.0525(7) Uani 1 1 d . .
H47A H 0.9170 0.5924 0.9246 0.063 Uiso 1 1 calc R U
C48 C 0.95342(19) 0.4295(3) 0.93313(15) 0.0572(7) Uani 1 1 d . .
H48A H 1.0108 0.4463 0.9523 0.069 Uiso 1 1 calc R U
C49 C 0.84959(19) 0.3006(2) 0.89515(13) 0.0500(7) Uani 1 1 d . .
H49A H 0.8319 0.2257 0.8876 0.060 Uiso 1 1 calc R U
C50 C 0.7904(2) 0.3827(2) 0.87639(14) 0.0544(7) Uani 1 1 d . .
H50A H 0.7339 0.3624 0.8553 0.065 Uiso 1 1 calc DR U
H7B H 1.0073(18) 0.6871(8) 0.5676(16) 0.082 Uiso 1 1 d D 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'
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'
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
O8 Cd1 N3 98.40(8) . 1_545
O8 Cd1 O7 169.81(7) . .
N3 Cd1 O7 84.06(8) 1_545 .
O8 Cd1 N1 89.30(8) . .
N3 Cd1 N1 128.51(7) 1_545 .
O7 Cd1 N1 81.51(7) . .
O8 Cd1 O2 84.66(7) . .
N3 Cd1 O2 139.76(7) 1_545 .
O7 Cd1 O2 99.89(7) . .
N1 Cd1 O2 91.48(7) . .
O8 Cd1 O1 106.07(7) . .
N3 Cd1 O1 87.99(7) 1_545 .
O7 Cd1 O1 83.84(7) . .
N1 Cd1 O1 138.41(7) . .
O2 Cd1 O1 53.22(6) . .
O6 Cd2 N6 92.89(9) 4_476 1_545
O6 Cd2 N4 90.95(8) 4_476 .
N6 Cd2 N4 127.05(8) 1_545 .
O6 Cd2 O13 91.41(7) 4_476 .
N6 Cd2 O13 143.10(8) 1_545 .
N4 Cd2 O13 89.46(8) . .
O6 Cd2 N7 177.20(8) 4_476 .
N6 Cd2 N7 89.85(9) 1_545 .
N4 Cd2 N7 86.96(9) . .
O13 Cd2 N7 86.72(9) . .
O6 Cd2 O12 96.16(9) 4_476 .
N6 Cd2 O12 88.96(8) 1_545 .
N4 Cd2 O12 142.94(8) . .
O13 Cd2 O12 54.14(8) . .
N7 Cd2 O12 84.43(11) . .
O6 Cd2 C30 94.28(9) 4_476 .
N6 Cd2 C30 116.12(9) 1_545 .
N4 Cd2 C30 116.19(9) . .
O13 Cd2 C30 26.98(8) . .
N7 Cd2 C30 84.99(11) . .
O12 Cd2 C30 27.16(8) . .
C1 O1 Cd1 87.34(15) . .
C1 O2 Cd1 96.03(15) . .
C3 O3 C2 118.28(19) . .
C5 O4 C9 120.3(2) . .
C10 O6 Cd2 115.88(18) . 4_675
Cd1 O7 H7A 109.5 . .
Cd1 O7 H7B 112(2) . .
H7A O7 H7B 111.0 . .
C21 O8 Cd1 111.18(19) . .
C23 O10 C22 120.4(4) . .
C27 O11 C29 118.3(3) . .
C30 O12 Cd2 89.40(18) . .
C30 O13 Cd2 92.36(19) . .
C15 N1 C11 115.9(2) . .
C15 N1 Cd1 127.54(17) . .
C11 N1 Cd1 116.53(17) . .
C13 N2 C16 128.5(2) . .
C13 N2 H2A 115.7 . .
C16 N2 H2A 115.7 . .
C19 N3 C18 116.1(2) . .
C19 N3 Cd1 121.17(16) . 1_565
C18 N3 Cd1 122.72(17) . 1_565
C35 N4 C31 115.1(2) . .
C35 N4 Cd2 126.97(19) . .
C31 N4 Cd2 117.92(19) . .
C33 N5 C36 129.4(2) . .
C33 N5 H5A 115.3 . .
C36 N5 H5A 115.3 . .
C38 N6 C39 114.7(3) . .
C38 N6 Cd2 117.8(2) . 1_565
C39 N6 Cd2 127.5(2) . 1_565
C45 N7 C41 114.6(3) . .
C45 N7 Cd2 119.1(2) . .
C41 N7 Cd2 124.0(2) . .
C43 N8 C46 129.8(2) . .
C43 N8 H8A 115.1 . .
C46 N8 H8A 115.1 . .
C49 N9 C48 116.1(3) . .
O1 C1 O2 123.4(2) . .
O1 C1 C2 116.7(2) . .
O2 C1 C2 119.9(2) . .
O3 C2 C1 109.1(2) . .
O3 C2 H2B 109.9 . .
C1 C2 H2B 109.9 . .
O3 C2 H2C 109.9 . .
C1 C2 H2C 109.9 . .
H2B C2 H2C 108.3 . .
C4 C3 O3 124.6(2) . .
C4 C3 C8 120.3(2) . .
O3 C3 C8 115.1(2) . .
C3 C4 C5 119.8(2) . .
C3 C4 H4A 120.1 . .
C5 C4 H4A 120.1 . .
O4 C5 C6 125.4(2) . .
O4 C5 C4 114.0(2) . .
C6 C5 C4 120.6(3) . .
C5 C6 C7 118.7(3) . .
C5 C6 H6B 120.6 . .
C7 C6 H6B 120.6 . .
C8 C7 C6 121.4(3) . .
C8 C7 H7C 119.3 . .
C6 C7 H7C 119.3 . .
C7 C8 C3 119.1(3) . .
C7 C8 H8B 120.4 . .
C3 C8 H8B 120.4 . .
O4 C9 C10 114.9(2) . .
O4 C9 H9B 108.5 . .
C10 C9 H9B 108.5 . .
O4 C9 H9C 108.5 . .
C10 C9 H9C 108.5 . .
H9B C9 H9C 107.5 . .
O5 C10 O6 126.5(3) . .
O5 C10 C9 121.2(2) . .
O6 C10 C9 112.2(2) . .
N1 C11 C12 124.2(3) . .
N1 C11 H11A 117.9 . .
C12 C11 H11A 117.9 . .
C11 C12 C13 119.3(2) . .
C11 C12 H12A 120.4 . .
C13 C12 H12A 120.4 . .
N2 C13 C14 119.8(2) . .
N2 C13 C12 123.8(2) . .
C14 C13 C12 116.2(2) . .
C15 C14 C13 119.8(2) . .
C15 C14 H14A 120.1 . .
C13 C14 H14A 120.1 . .
N1 C15 C14 124.4(2) . .
N1 C15 H15A 117.8 . .
C14 C15 H15A 117.8 . .
N2 C16 C20 117.8(2) . .
N2 C16 C17 125.6(2) . .
C20 C16 C17 116.5(2) . .
C18 C17 C16 119.4(2) . .
C18 C17 H17A 120.3 . .
C16 C17 H17A 120.3 . .
N3 C18 C17 124.0(2) . .
N3 C18 H18A 118.0 . .
C17 C18 H18A 118.0 . .
N3 C19 C20 124.1(2) . .
N3 C19 H19A 118.0 . .
C20 C19 H19A 118.0 . .
C19 C20 C16 119.7(2) . .
C19 C20 H20A 120.2 . .
C16 C20 H20A 120.2 . .
O9 C21 O8 125.6(3) . .
O9 C21 C22 121.6(3) . .
O8 C21 C22 112.8(3) . .
O10 C22 C21 110.9(3) . .
O10 C22 H22A 109.5 . .
C21 C22 H22A 109.5 . .
O10 C22 H22B 109.5 . .
C21 C22 H22B 109.5 . .
H22A C22 H22B 108.0 . .
O10 C23 C24 126.6(3) . .
O10 C23 C28 113.1(3) . .
C24 C23 C28 120.3(4) . .
C23 C24 C25 118.7(4) . .
C23 C24 H24A 120.7 . .
C25 C24 H24A 120.7 . .
C26 C25 C24 121.4(4) . .
C26 C25 H25A 119.3 . .
C24 C25 H25A 119.3 . .
C25 C26 C27 120.1(4) . .
C25 C26 H26A 119.9 . .
C27 C26 H26A 119.9 . .
C28 C27 O11 125.1(3) . .
C28 C27 C26 119.8(3) . .
O11 C27 C26 115.1(3) . .
C27 C28 C23 119.6(3) . .
C27 C28 H28A 120.2 . .
C23 C28 H28A 120.2 . .
O11 C29 C30 109.9(3) . .
O11 C29 H29A 109.7 . .
C30 C29 H29A 109.7 . .
O11 C29 H29B 109.7 . .
C30 C29 H29B 109.7 . .
H29A C29 H29B 108.2 . .
O13 C30 O12 124.1(3) . .
O13 C30 C29 119.9(3) . .
O12 C30 C29 116.0(3) . .
O13 C30 Cd2 60.65(16) . .
O12 C30 Cd2 63.44(16) . .
C29 C30 Cd2 178.4(3) . .
N4 C31 C32 124.5(3) . .
N4 C31 H31A 117.8 . .
C32 C31 H31A 117.8 . .
C31 C32 C33 121.1(3) . .
C31 C32 H32A 119.4 . .
C33 C32 H32A 119.4 . .
C34 C33 N5 118.3(2) . .
C34 C33 C32 114.1(2) . .
N5 C33 C32 127.6(3) . .
C35 C34 C33 120.4(3) . .
C35 C34 H34A 119.8 . .
C33 C34 H34A 119.8 . .
N4 C35 C34 124.3(3) . .
N4 C35 H35A 117.8 . .
C34 C35 H35A 117.8 . .
C40 C36 N5 119.3(2) . .
C40 C36 C37 110.5(3) . .
N5 C36 C37 129.5(3) . .
C38 C37 C36 123.4(3) . .
C38 C37 H37A 118.3 . .
C36 C37 H37A 118.3 . .
N6 C38 C37 123.8(4) . .
N6 C38 H38A 118.1 . .
C37 C38 H38A 118.1 . .
N6 C39 C40 124.6(3) . .
N6 C39 H39A 117.7 . .
C40 C39 H39A 117.7 . .
C36 C40 C39 120.8(3) . .
C36 C40 H40A 119.6 . .
C39 C40 H40A 119.6 . .
N7 C41 C42 124.5(3) . .
N7 C41 H41A 117.8 . .
C42 C41 H41A 117.8 . .
C41 C42 C43 120.0(3) . .
C41 C42 H42A 120.0 . .
C43 C42 H42A 120.0 . .
N8 C43 C42 118.1(3) . .
N8 C43 C44 127.8(3) . .
C42 C43 C44 113.9(3) . .
C45 C44 C43 121.7(3) . .
C45 C44 H44A 119.1 . .
C43 C44 H44A 119.1 . .
C44 C45 N7 125.0(3) . .
C44 C45 H45A 117.5 . .
N7 C45 H45A 117.5 . .
C50 C46 N8 128.1(3) . .
C50 C46 C47 114.3(3) . .
N8 C46 C47 117.6(2) . .
C48 C47 C46 119.5(3) . .
C48 C47 H47A 120.3 . .
C46 C47 H47A 120.3 . .
N9 C48 C47 124.4(3) . .
N9 C48 H48A 117.8 . .
C47 C48 H48A 117.8 . .
N9 C49 C50 123.3(3) . .
N9 C49 H49A 118.3 . .
C50 C49 H49A 118.3 . .
C49 C50 C46 122.3(3) . .
C49 C50 H50A 118.8 . .
C46 C50 H50A 118.8 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O8 2.250(2) .
Cd1 N3 2.277(2) 1_545
Cd1 O7 2.324(2) .
Cd1 N1 2.338(2) .
Cd1 O2 2.3542(17) .
Cd1 O1 2.5406(19) .
Cd2 O6 2.248(2) 4_476
Cd2 N6 2.278(2) 1_545
Cd2 N4 2.312(2) .
Cd2 O13 2.372(2) .
Cd2 N7 2.405(3) .
Cd2 O12 2.432(2) .
Cd2 C30 2.719(3) .
O1 C1 1.248(3) .
O2 C1 1.249(3) .
O3 C3 1.375(3) .
O3 C2 1.423(3) .
O4 C5 1.364(3) .
O4 C9 1.427(3) .
O5 C10 1.234(3) .
O6 C10 1.262(3) .
O6 Cd2 2.248(2) 4_675
O7 H7A 0.8200 .
O7 H7B 0.858(10) .
O8 C21 1.259(3) .
O9 C21 1.232(4) .
O10 C23 1.350(5) .
O10 C22 1.433(4) .
O11 C27 1.371(4) .
O11 C29 1.414(4) .
O12 C30 1.241(4) .
O13 C30 1.235(4) .
N1 C15 1.327(3) .
N1 C11 1.336(3) .
N2 C13 1.378(3) .
N2 C16 1.379(3) .
N2 H2A 0.8600 .
N3 C19 1.334(3) .
N3 C18 1.340(3) .
N3 Cd1 2.277(2) 1_565
N4 C35 1.318(4) .
N4 C31 1.328(4) .
N5 C33 1.375(3) .
N5 C36 1.380(3) .
N5 H5A 0.8600 .
N6 C38 1.292(4) .
N6 C39 1.309(4) .
N6 Cd2 2.278(2) 1_565
N7 C45 1.329(4) .
N7 C41 1.333(4) .
N8 C43 1.377(4) .
N8 C46 1.391(3) .
N8 H8A 0.8600 .
N9 C49 1.315(4) .
N9 C48 1.332(4) .
C1 C2 1.515(3) .
C2 H2B 0.9700 .
C2 H2C 0.9700 .
C3 C4 1.369(3) .
C3 C8 1.392(4) .
C4 C5 1.397(3) .
C4 H4A 0.9300 .
C5 C6 1.375(4) .
C6 C7 1.388(5) .
C6 H6B 0.9300 .
C7 C8 1.377(4) .
C7 H7C 0.9300 .
C8 H8B 0.9300 .
C9 C10 1.519(4) .
C9 H9B 0.9700 .
C9 H9C 0.9700 .
C11 C12 1.373(4) .
C11 H11A 0.9300 .
C12 C13 1.404(4) .
C12 H12A 0.9300 .
C13 C14 1.385(3) .
C14 C15 1.373(4) .
C14 H14A 0.9300 .
C15 H15A 0.9300 .
C16 C20 1.393(3) .
C16 C17 1.395(3) .
C17 C18 1.371(4) .
C17 H17A 0.9300 .
C18 H18A 0.9300 .
C19 C20 1.370(3) .
C19 H19A 0.9300 .
C20 H20A 0.9300 .
C21 C22 1.493(5) .
C22 H22A 0.9700 .
C22 H22B 0.9700 .
C23 C24 1.372(5) .
C23 C28 1.399(4) .
C24 C25 1.378(6) .
C24 H24A 0.9300 .
C25 C26 1.356(6) .
C25 H25A 0.9300 .
C26 C27 1.381(5) .
C26 H26A 0.9300 .
C27 C28 1.363(5) .
C28 H28A 0.9300 .
C29 C30 1.518(4) .
C29 H29A 0.9700 .
C29 H29B 0.9700 .
C31 C32 1.334(4) .
C31 H31A 0.9300 .
C32 C33 1.398(4) .
C32 H32A 0.9300 .
C33 C34 1.374(4) .
C34 C35 1.372(4) .
C34 H34A 0.9300 .
C35 H35A 0.9300 .
C36 C40 1.365(4) .
C36 C37 1.399(4) .
C37 C38 1.301(5) .
C37 H37A 0.9300 .
C38 H38A 0.9300 .
C39 C40 1.367(5) .
C39 H39A 0.9300 .
C40 H40A 0.9300 .
C41 C42 1.366(4) .
C41 H41A 0.9300 .
C42 C43 1.393(4) .
C42 H42A 0.9300 .
C43 C44 1.398(4) .
C44 C45 1.315(5) .
C44 H44A 0.9300 .
C45 H45A 0.9300 .
C46 C50 1.389(4) .
C46 C47 1.395(4) .
C47 C48 1.373(4) .
C47 H47A 0.9300 .
C48 H48A 0.9300 .
C49 C50 1.348(4) .
C49 H49A 0.9300 .
C50 H50A 0.9300 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O7 H7A O1 0.82 2.04 2.829(3) 161.1 3_766
N2 H2A O5 0.86 2.01 2.815(3) 156.2 3_776
N5 H5A O9 0.86 1.98 2.822(3) 165.5 2_656
N8 H8A O2 0.86 2.18 2.915(3) 142.8 4_576
N8 H8A O3 0.86 2.45 3.199(3) 145.4 4_576
C11 H11A O2 0.93 2.66 3.283(3) 125.2 .
C11 H11A N8 0.93 2.56 3.427(4) 156.2 4_575
C18 H18A O1 0.93 2.53 3.238(3) 132.9 1_565
C19 H19A O9 0.93 2.61 3.166(4) 119.1 1_565
C20 H20A O5 0.93 2.59 3.319(3) 135.8 3_776
C29 H29B O8 0.97 2.61 3.538(4) 160.8 3_666
C31 H31A O13 0.93 2.43 3.149(4) 134.4 .
C38 H38A O12 0.93 2.38 3.120(4) 136.5 1_565
C45 H45A N6 0.93 2.69 3.334(4) 126.6 1_545
C50 H50A O13 0.93 2.36 3.185(4) 147.2 2_646
O7 H7B N9 0.858(10) 1.873(12) 2.724(3) 171(4) 2_756
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
Cd1 O1 C1 O2 0.0(3) .
Cd1 O1 C1 C2 178.0(2) .
Cd1 O2 C1 O1 0.0(3) .
Cd1 O2 C1 C2 -177.9(2) .
C3 O3 C2 C1 158.4(2) .
O1 C1 C2 O3 176.4(2) .
O2 C1 C2 O3 -5.5(4) .
C2 O3 C3 C4 6.3(4) .
C2 O3 C3 C8 -172.8(3) .
O3 C3 C4 C5 -176.2(3) .
C8 C3 C4 C5 2.8(4) .
C9 O4 C5 C6 1.4(4) .
C9 O4 C5 C4 -179.7(2) .
C3 C4 C5 O4 179.0(2) .
C3 C4 C5 C6 -2.0(4) .
O4 C5 C6 C7 178.8(3) .
C4 C5 C6 C7 0.0(5) .
C5 C6 C7 C8 1.2(5) .
C6 C7 C8 C3 -0.4(5) .
C4 C3 C8 C7 -1.6(5) .
O3 C3 C8 C7 177.5(3) .
C5 O4 C9 C10 84.0(3) .
Cd2 O6 C10 O5 28.6(4) 4_675
Cd2 O6 C10 C9 -148.1(2) 4_675
O4 C9 C10 O5 -5.7(4) .
O4 C9 C10 O6 171.3(3) .
C15 N1 C11 C12 2.8(5) .
Cd1 N1 C11 C12 -175.9(3) .
N1 C11 C12 C13 0.8(5) .
C16 N2 C13 C14 160.8(3) .
C16 N2 C13 C12 -23.7(5) .
C11 C12 C13 N2 -179.6(3) .
C11 C12 C13 C14 -4.0(4) .
N2 C13 C14 C15 179.6(3) .
C12 C13 C14 C15 3.8(4) .
C11 N1 C15 C14 -3.1(4) .
Cd1 N1 C15 C14 175.4(2) .
C13 C14 C15 N1 -0.2(5) .
C13 N2 C16 C20 164.5(3) .
C13 N2 C16 C17 -18.5(5) .
N2 C16 C17 C18 179.9(3) .
C20 C16 C17 C18 -3.0(5) .
C19 N3 C18 C17 3.5(5) .
Cd1 N3 C18 C17 -178.2(3) 1_565
C16 C17 C18 N3 -0.5(6) .
C18 N3 C19 C20 -2.9(4) .
Cd1 N3 C19 C20 178.7(2) 1_565
N3 C19 C20 C16 -0.6(5) .
N2 C16 C20 C19 -179.2(3) .
C17 C16 C20 C19 3.6(4) .
Cd1 O8 C21 O9 -8.3(4) .
Cd1 O8 C21 C22 170.4(3) .
C23 O10 C22 C21 128.6(4) .
O9 C21 C22 O10 -17.1(7) .
O8 C21 C22 O10 164.0(4) .
C22 O10 C23 C24 2.5(7) .
C22 O10 C23 C28 -177.7(4) .
O10 C23 C24 C25 -178.8(5) .
C28 C23 C24 C25 1.4(7) .
C23 C24 C25 C26 0.7(8) .
C24 C25 C26 C27 -1.7(9) .
C29 O11 C27 C28 -1.3(6) .
C29 O11 C27 C26 -179.0(4) .
C25 C26 C27 C28 0.5(8) .
C25 C26 C27 O11 178.2(5) .
O11 C27 C28 C23 -175.9(3) .
C26 C27 C28 C23 1.6(6) .
O10 C23 C28 C27 177.6(4) .
C24 C23 C28 C27 -2.6(6) .
C27 O11 C29 C30 164.5(3) .
Cd2 O13 C30 O12 0.2(4) .
Cd2 O13 C30 C29 -178.2(3) .
Cd2 O12 C30 O13 -0.2(4) .
Cd2 O12 C30 C29 178.3(3) .
O11 C29 C30 O13 -15.5(5) .
O11 C29 C30 O12 166.0(3) .
C35 N4 C31 C32 -1.6(6) .
Cd2 N4 C31 C32 176.2(4) .
N4 C31 C32 C33 -4.2(8) .
C36 N5 C33 C34 -175.2(3) .
C36 N5 C33 C32 8.5(6) .
C31 C32 C33 C34 7.8(6) .
C31 C32 C33 N5 -175.7(4) .
N5 C33 C34 C35 177.0(3) .
C32 C33 C34 C35 -6.1(5) .
C31 N4 C35 C34 3.4(5) .
Cd2 N4 C35 C34 -174.2(3) .
C33 C34 C35 N4 0.7(5) .
C33 N5 C36 C40 179.8(4) .
C33 N5 C36 C37 10.8(6) .
C40 C36 C37 C38 17.7(8) .
N5 C36 C37 C38 -172.5(5) .
C39 N6 C38 C37 3.9(9) .
Cd2 N6 C38 C37 -176.8(5) 1_565
C36 C37 C38 N6 -15.5(11) .
C38 N6 C39 C40 3.2(7) .
Cd2 N6 C39 C40 -175.9(3) 1_565
N5 C36 C40 C39 178.5(4) .
C37 C36 C40 C39 -10.5(6) .
N6 C39 C40 C36 0.9(7) .
C45 N7 C41 C42 -1.0(6) .
Cd2 N7 C41 C42 -163.7(3) .
N7 C41 C42 C43 1.4(5) .
C46 N8 C43 C42 177.7(3) .
C46 N8 C43 C44 2.0(5) .
C41 C42 C43 N8 -179.8(3) .
C41 C42 C43 C44 -3.5(5) .
N8 C43 C44 C45 -178.3(4) .
C42 C43 C44 C45 5.8(6) .
C43 C44 C45 N7 -6.1(9) .
C41 N7 C45 C44 3.4(8) .
Cd2 N7 C45 C44 167.0(4) .
C43 N8 C46 C50 19.8(5) .
C43 N8 C46 C47 -164.0(3) .
C50 C46 C47 C48 -2.1(4) .
N8 C46 C47 C48 -178.8(3) .
C49 N9 C48 C47 1.7(5) .
C46 C47 C48 N9 -0.3(5) .
C48 N9 C49 C50 -0.4(5) .
N9 C49 C50 C46 -2.2(5) .
N8 C46 C50 C49 179.7(3) .
C47 C46 C50 C49 3.4(5) .
