#------------------------------------------------------------------------------
#$Date: 2016-03-24 00:03:39 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179522 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/19/4341981.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_4341981
loop_
_publ_author_name
'Zhang, Shaowei'
'Ma, Jiangong'
'Zhang, Xiaoping'
'Duan, Eryue'
'Cheng, Peng'
_publ_section_title
;
 Assembly of Metal-Organic Frameworks Based on
 3,3',5,5'-Azobenzene-tetracarboxylic Acid: Photoluminescences, Magnetic
 Properties, and Gas Separations.
;
_journal_issue                   2
_journal_name_full               'Inorganic chemistry'
_journal_page_first              586
_journal_page_last               595
_journal_paper_doi               10.1021/ic502488c
_journal_volume                  54
_journal_year                    2015
_chemical_formula_sum            'C28 H33 Cd2 N5 O11'
_chemical_formula_weight         840.39
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 100.154(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.4225(4)
_cell_length_b                   14.2601(4)
_cell_length_c                   22.5106(7)
_cell_measurement_reflns_used    24169
_cell_measurement_temperature    127.15(10)
_cell_measurement_theta_max      28.8340
_cell_measurement_theta_min      3.4110
_cell_volume                     4557.2(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      127.15(10)
_diffrn_detector_area_resol_mean 16.2116
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0440
_diffrn_reflns_av_sigmaI/netI    0.0319
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            35167
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.90
_exptl_absorpt_coefficient_mu    0.979
_exptl_absorpt_correction_T_max  0.9084
_exptl_absorpt_correction_T_min  0.8282
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.225
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1680
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.971
_refine_diff_density_min         -1.895
_refine_diff_density_rms         0.154
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.123
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     536
_refine_ls_number_reflns         7969
_refine_ls_number_restraints     108
_refine_ls_restrained_S_all      1.124
_refine_ls_R_factor_all          0.0765
_refine_ls_R_factor_gt           0.0721
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0616P)²+49.5013P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1701
_refine_ls_wR_factor_ref         0.1728
_reflns_number_gt                7436
_reflns_number_total             7969
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic502488c_si_002.cif
_cod_data_source_block           5
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/home/saulius/struct/COD-crude-data--automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_exptl_absorpt_correction_type' value 'Multi-scan'
changed to 'multi-scan' according to
/home/saulius/struct/COD-crude-data--automatic-downloads/rss-feeds/ACS/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 2935 2014-11-11 08:27:57Z andrius 

 Adding full bibliography for 4341977--4341981.cif.
;
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               4341981
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Cd1 Cd 0.25605(3) 0.75113(3) 0.24017(2) 0.01740(15) Uani 1 1 d .
Cd2 Cd 0.18455(4) 0.62409(4) 0.36043(2) 0.02994(17) Uani 1 1 d .
O6 O 0.0976(4) 0.6033(4) 0.2680(2) 0.0419(14) Uani 1 1 d .
O4 O 0.3155(3) 0.6525(3) 0.3169(2) 0.0244(10) Uani 1 1 d .
O9 O 0.2592(5) 0.6538(5) 0.4532(3) 0.0492(15) Uani 1 1 d U
O7 O 0.6169(3) 0.3606(4) 0.2487(2) 0.0272(11) Uani 1 1 d .
O1 O 0.1524(4) 0.8579(4) 0.2621(3) 0.0423(14) Uani 1 1 d .
O8 O 0.6939(4) 0.3214(3) 0.3391(2) 0.0273(11) Uani 1 1 d .
O3 O 0.3755(4) 0.6182(4) 0.2363(2) 0.0322(12) Uani 1 1 d .
O2 O 0.1785(4) 0.7832(4) 0.3495(3) 0.0495(17) Uani 1 1 d .
N2 N 0.5235(5) 0.4710(5) 0.4880(3) 0.0321(15) Uani 1 1 d .
N1 N -0.0279(5) 0.4735(5) 0.0097(3) 0.0392(16) Uani 1 1 d .
C13 C 0.6297(5) 0.3660(5) 0.3055(3) 0.0238(14) Uani 1 1 d .
C4 C 0.0322(5) 0.5426(5) 0.1727(3) 0.0269(15) Uani 1 1 d .
C10 C 0.4394(5) 0.5398(5) 0.3275(3) 0.0262(15) Uani 1 1 d .
C15 C 0.5120(5) 0.4795(5) 0.4236(3) 0.0277(16) Uani 1 1 d .
C11 C 0.4991(5) 0.4841(5) 0.2997(3) 0.0244(14) Uani 1 1 d .
H11 H 0.4942 0.4854 0.2580 0.029 Uiso 1 1 calc R
C14 C 0.5723(5) 0.4251(5) 0.3967(3) 0.0271(15) Uani 1 1 d .
H14 H 0.6171 0.3873 0.4202 0.033 Uiso 1 1 calc R
C16 C 0.4449(5) 0.5367(5) 0.3895(3) 0.0258(15) Uani 1 1 d .
H16 H 0.4042 0.5724 0.4081 0.031 Uiso 1 1 calc R
C8 C -0.0243(6) 0.4795(6) 0.0735(3) 0.0346(18) Uani 1 1 d .
C7 C -0.0807(6) 0.4170(6) 0.0975(3) 0.0338(17) Uani 1 1 d .
H7 H -0.1182 0.3748 0.0725 0.041 Uiso 1 1 calc R
C12 C 0.5655(5) 0.4273(5) 0.3339(3) 0.0246(15) Uani 1 1 d .
C5 C -0.0252(5) 0.4800(5) 0.1966(3) 0.0288(16) Uani 1 1 d .
H5 H -0.0260 0.4802 0.2378 0.035 Uiso 1 1 calc R
C9 C 0.0322(6) 0.5428(6) 0.1111(3) 0.0320(17) Uani 1 1 d .
H9 H 0.0700 0.5851 0.0948 0.038 Uiso 1 1 calc R
C3 C 0.0976(5) 0.6087(5) 0.2127(3) 0.0287(16) Uani 1 1 d .
C6 C -0.0814(5) 0.4172(5) 0.1593(4) 0.0311(16) Uani 1 1 d .
C2 C 0.3727(5) 0.6053(5) 0.2898(3) 0.0241(14) Uani 1 1 d .
C1 C 0.1418(5) 0.8468(6) 0.3158(4) 0.037(2) Uani 1 1 d .
N3 N 0.2549(8) 0.7694(7) 0.5186(4) 0.069(2) Uani 1 1 d U
C18 C 0.3847(10) 0.7661(9) 0.4604(6) 0.076(3) Uani 1 1 d U
H18A H 0.4337 0.7201 0.4702 0.114 Uiso 1 1 calc R
H18B H 0.4031 0.8228 0.4823 0.114 Uiso 1 1 calc R
H18C H 0.3746 0.7787 0.4179 0.114 Uiso 1 1 calc R
C17 C 0.2906(8) 0.7275(7) 0.4783(4) 0.056(2) Uani 1 1 d U
O10 O 0.2185(9) 0.4688(9) 0.3636(6) 0.047(3) Uani 0.50 1 d PU
O11 O 0.0544(8) 0.5960(9) 0.3968(5) 0.043(3) Uani 0.50 1 d PU
C20 C 0.1705(10) 0.7334(10) 0.5328(5) 0.079(3) Uani 1 1 d U
H20A H 0.1528 0.6779 0.5094 0.119 Uiso 1 1 calc R
H20B H 0.1216 0.7796 0.5237 0.119 Uiso 1 1 calc R
H20C H 0.1797 0.7182 0.5750 0.119 Uiso 1 1 calc R
O5 O 0.1462(4) 0.6623(4) 0.1876(2) 0.0331(12) Uani 1 1 d .
C19 C 0.2983(14) 0.8513(9) 0.5537(6) 0.100(6) Uani 1 1 d .
H19A H 0.3589 0.8339 0.5759 0.151 Uiso 1 1 calc R
H19B H 0.2584 0.8713 0.5812 0.151 Uiso 1 1 calc R
H19C H 0.3056 0.9017 0.5266 0.151 Uiso 1 1 calc R
O13 O 0.7249(9) 0.7584(9) 0.3129(7) 0.054(3) Uani 0.50 1 d PDU
C35 C 0.5831(11) 0.9292(11) 0.3721(7) 0.035(4) Uani 0.50 1 d PD
H35A H 0.5248 0.9039 0.3510 0.052 Uiso 0.50 1 calc PR
H35B H 0.5864 0.9948 0.3631 0.052 Uiso 0.50 1 calc PR
H35C H 0.5863 0.9212 0.4148 0.052 Uiso 0.50 1 calc PR
N7 N 0.6600(12) 0.8814(11) 0.3536(9) 0.062(5) Uani 0.50 1 d PD
C34 C 0.5719(12) 0.7426(13) 0.3425(9) 0.046(4) Uani 0.50 1 d PDU
H34A H 0.5749 0.6811 0.3256 0.069 Uiso 0.50 1 calc PR
H34B H 0.5182 0.7754 0.3209 0.069 Uiso 0.50 1 calc PR
H34C H 0.5660 0.7371 0.3842 0.069 Uiso 0.50 1 calc PR
C32 C 0.3212(18) 0.0862(18) 0.2946(11) 0.086(9) Uani 0.50 1 d PD
H32A H 0.3553 0.0468 0.2714 0.128 Uiso 0.50 1 calc PR
H32B H 0.2957 0.1389 0.2706 0.128 Uiso 0.50 1 calc PR
H32C H 0.2709 0.0510 0.3067 0.128 Uiso 0.50 1 calc PR
C33 C 0.6592(12) 0.7952(11) 0.3377(10) 0.073(7) Uani 0.50 1 d PD
C36 C 0.7527(16) 0.9323(16) 0.3477(11) 0.068(6) Uani 0.50 1 d PDU
H36A H 0.7435 0.9988 0.3494 0.102 Uiso 0.50 1 calc PR
H36B H 0.7704 0.9161 0.3098 0.102 Uiso 0.50 1 calc PR
H36C H 0.8016 0.9135 0.3801 0.102 Uiso 0.50 1 calc PR
O12 O 0.3364(19) 0.0046(18) 0.4062(18) 0.186(16) Uani 0.50 1 d PD
N6 N 0.3874(17) 0.1209(17) 0.3504(11) 0.116(10) Uani 0.50 1 d PD
C26 C -0.061(2) 0.687(2) 0.3436(13) 0.086(8) Uani 0.50 1 d PU
H26A H -0.1098 0.7152 0.3620 0.129 Uiso 0.50 1 calc PR
H26B H -0.0864 0.6721 0.3024 0.129 Uiso 0.50 1 calc PR
H26C H -0.0102 0.7309 0.3450 0.129 Uiso 0.50 1 calc PR
C21 C 0.2149(16) 0.4019(12) 0.3908(10) 0.069(7) Uani 0.50 1 d PD
C30 C 0.4599(19) 0.113(3) 0.4440(10) 0.107(13) Uani 0.50 1 d PD
H30A H 0.4375 0.1269 0.4806 0.160 Uiso 0.50 1 calc PR
H30B H 0.4865 0.1679 0.4294 0.160 Uiso 0.50 1 calc PR
H30C H 0.5073 0.0646 0.4517 0.160 Uiso 0.50 1 calc PR
C22 C 0.257(2) 0.411(2) 0.4567(10) 0.096(9) Uani 0.50 1 d PDU
H22A H 0.2837 0.4730 0.4642 0.144 Uiso 0.50 1 calc PR
H22B H 0.3059 0.3653 0.4673 0.144 Uiso 0.50 1 calc PR
H22C H 0.2092 0.4020 0.4807 0.144 Uiso 0.50 1 calc PR
N5 N -0.0877(17) 0.5315(17) 0.3734(11) 0.085(6) Uani 0.50 1 d PU
N4 N 0.1701(18) 0.3244(14) 0.3724(10) 0.101(8) Uani 0.50 1 d PDU
C29 C 0.3807(19) 0.0789(19) 0.3980(11) 0.16(2) Uani 0.50 1 d PD
C31 C 0.442(2) 0.2104(19) 0.3406(14) 0.098(9) Uani 0.50 1 d PDU
H31A H 0.4634 0.2064 0.3028 0.147 Uiso 0.50 1 calc PR
H31B H 0.4944 0.2173 0.3728 0.147 Uiso 0.50 1 calc PR
H31C H 0.4006 0.2637 0.3401 0.147 Uiso 0.50 1 calc PR
C28 C -0.058(2) 0.432(2) 0.3822(16) 0.107(10) Uani 0.50 1 d PU
H28A H 0.0033 0.4241 0.3720 0.160 Uiso 0.50 1 calc PR
H28B H -0.1023 0.3925 0.3568 0.160 Uiso 0.50 1 calc PR
H28C H -0.0561 0.4147 0.4237 0.160 Uiso 0.50 1 calc PR
C25 C -0.0280(11) 0.6040(11) 0.3755(7) 0.031(3) Uani 0.50 1 d PU
C23 C 0.155(3) 0.237(2) 0.4083(16) 0.137(16) Uani 0.50 1 d PD
H23A H 0.1984 0.2376 0.4461 0.206 Uiso 0.50 1 calc PR
H23B H 0.1669 0.1821 0.3858 0.206 Uiso 0.50 1 calc PR
H23C H 0.0919 0.2355 0.4157 0.206 Uiso 0.50 1 calc PR
C24 C 0.123(2) 0.320(2) 0.3080(10) 0.104(10) Uani 0.50 1 d PDU
H24A H 0.1606 0.3512 0.2832 0.155 Uiso 0.50 1 calc PR
H24B H 0.0621 0.3491 0.3036 0.155 Uiso 0.50 1 calc PR
H24C H 0.1150 0.2551 0.2958 0.155 Uiso 0.50 1 calc PR
C27 C -0.1865(19) 0.538(2) 0.3463(13) 0.083(7) Uani 0.50 1 d PU
H27A H -0.2020 0.4900 0.3167 0.124 Uiso 0.50 1 calc PR
H27B H -0.1984 0.5986 0.3274 0.124 Uiso 0.50 1 calc PR
H27C H -0.2245 0.5315 0.3771 0.124 Uiso 0.50 1 calc PR
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
O5 Cd1 O1 93.7(2) . .
O5 Cd1 O8 97.41(18) . 2_655
O1 Cd1 O8 100.9(2) . 2_655
O5 Cd1 O4 101.06(19) . .
O1 Cd1 O4 115.3(2) . .
O8 Cd1 O4 137.70(18) 2_655 .
O5 Cd1 O7 153.94(17) . 2_655
O1 Cd1 O7 93.6(2) . 2_655
O8 Cd1 O7 56.62(16) 2_655 2_655
O4 Cd1 O7 98.35(18) . 2_655
O5 Cd1 O3 88.9(2) . .
O1 Cd1 O3 168.9(2) . .
O8 Cd1 O3 89.45(18) 2_655 .
O4 Cd1 O3 53.55(16) . .
O7 Cd1 O3 88.80(18) 2_655 .
O5 Cd1 C13 125.7(2) . 2_655
O1 Cd1 C13 98.6(2) . 2_655
O8 Cd1 C13 28.30(19) 2_655 2_655
O4 Cd1 C13 119.9(2) . 2_655
O7 Cd1 C13 28.32(19) 2_655 2_655
O3 Cd1 C13 88.6(2) . 2_655
O11 Cd2 O9 89.4(4) . .
O11 Cd2 O6 87.0(3) . .
O9 Cd2 O6 174.4(2) . .
O11 Cd2 O10 90.2(5) . .
O9 Cd2 O10 95.2(4) . .
O6 Cd2 O10 89.0(4) . .
O11 Cd2 O2 101.6(4) . .
O9 Cd2 O2 85.1(2) . .
O6 Cd2 O2 91.5(2) . .
O10 Cd2 O2 168.1(4) . .
O11 Cd2 O4 176.7(3) . .
O9 Cd2 O4 93.9(2) . .
O6 Cd2 O4 89.75(19) . .
O10 Cd2 O4 89.8(3) . .
O2 Cd2 O4 78.3(2) . .
C3 O6 Cd2 144.7(5) . .
C2 O4 Cd1 98.6(4) . .
C2 O4 Cd2 137.9(4) . .
Cd1 O4 Cd2 101.75(18) . .
C17 O9 Cd2 132.0(6) . .
C13 O7 Cd1 87.8(4) . 2_645
C1 O1 Cd1 108.9(5) . .
C13 O8 Cd1 93.0(4) . 2_645
C2 O3 Cd1 86.5(4) . .
C1 O2 Cd2 142.9(6) . .
N2 N2 C15 113.9(7) 3_666 .
N1 N1 C8 113.9(8) 3_565 .
O7 C13 O8 122.6(6) . .
O7 C13 C12 118.6(6) . .
O8 C13 C12 118.9(6) . .
O7 C13 Cd1 63.9(3) . 2_645
O8 C13 Cd1 58.7(3) . 2_645
C12 C13 Cd1 177.1(5) . 2_645
C9 C4 C5 119.6(7) . .
C9 C4 C3 118.9(6) . .
C5 C4 C3 121.5(6) . .
C16 C10 C11 120.2(7) . .
C16 C10 C2 120.6(6) . .
C11 C10 C2 119.2(6) . .
C14 C15 C16 121.3(6) . .
C14 C15 N2 115.1(6) . .
C16 C15 N2 123.6(6) . .
C12 C11 C10 120.4(6) . .
C12 C11 H11 119.8 . .
C10 C11 H11 119.8 . .
C15 C14 C12 119.4(6) . .
C15 C14 H14 120.3 . .
C12 C14 H14 120.3 . .
C10 C16 C15 119.0(6) . .
C10 C16 H16 120.5 . .
C15 C16 H16 120.5 . .
C7 C8 C9 120.1(7) . .
C7 C8 N1 115.8(7) . .
C9 C8 N1 124.2(7) . .
C8 C7 C6 119.9(7) . .
C8 C7 H7 120.1 . .
C6 C7 H7 120.1 . .
C11 C12 C14 119.6(6) . .
C11 C12 C13 121.7(6) . .
C14 C12 C13 118.6(6) . .
C6 C5 C4 120.3(7) . .
C6 C5 H5 119.9 . .
C4 C5 H5 119.9 . .
C4 C9 C8 120.1(7) . .
C4 C9 H9 120.0 . .
C8 C9 H9 120.0 . .
O5 C3 O6 126.4(7) . .
O5 C3 C4 117.2(6) . .
O6 C3 C4 116.4(6) . .
C5 C6 C7 120.0(7) . .
C5 C6 C1 121.4(7) . 2_545
C7 C6 C1 118.6(7) . 2_545
O3 C2 O4 121.2(6) . .
O3 C2 C10 121.5(6) . .
O4 C2 C10 117.2(6) . .
O2 C1 O1 124.7(7) . .
O2 C1 C6 118.4(8) . 2
O1 C1 C6 116.9(7) . 2
C17 N3 C20 117.8(11) . .
C17 N3 C19 124.4(13) . .
C20 N3 C19 117.7(11) . .
C17 C18 H18A 109.5 . .
C17 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
C17 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
O9 C17 N3 124.3(12) . .
O9 C17 C18 116.1(9) . .
N3 C17 C18 119.5(11) . .
C21 O10 Cd2 143.6(16) . .
C25 O11 Cd2 132.5(11) . .
N3 C20 H20A 109.5 . .
N3 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
N3 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
C3 O5 Cd1 121.4(5) . .
N3 C19 H19A 109.5 . .
N3 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
N3 C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
N7 C35 H35A 109.5 . .
N7 C35 H35B 109.5 . .
H35A C35 H35B 109.5 . .
N7 C35 H35C 109.5 . .
H35A C35 H35C 109.5 . .
H35B C35 H35C 109.5 . .
C33 N7 C35 124.9(16) . .
C33 N7 C36 113.1(16) . .
C35 N7 C36 121.9(15) . .
C33 C34 H34A 109.5 . .
C33 C34 H34B 109.5 . .
H34A C34 H34B 109.5 . .
C33 C34 H34C 109.5 . .
H34A C34 H34C 109.5 . .
H34B C34 H34C 109.5 . .
N6 C32 H32A 109.5 . .
N6 C32 H32B 109.5 . .
H32A C32 H32B 109.5 . .
N6 C32 H32C 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
N7 C33 O13 122.7(15) . .
N7 C33 C34 115.5(16) . .
O13 C33 C34 121.4(15) . .
N7 C36 H36A 109.5 . .
N7 C36 H36B 109.5 . .
H36A C36 H36B 109.5 . .
N7 C36 H36C 109.5 . .
H36A C36 H36C 109.5 . .
H36B C36 H36C 109.5 . .
C29 N6 C32 115(2) . .
C29 N6 C31 130(2) . .
C32 N6 C31 114(2) . .
C25 C26 H26A 109.5 . .
C25 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
C25 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
O10 C21 N4 127(2) . .
O10 C21 C22 113.9(19) . .
N4 C21 C22 118.6(18) . .
C29 C30 H30A 109.5 . .
C29 C30 H30B 109.5 . .
H30A C30 H30B 109.5 . .
C29 C30 H30C 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
C21 C22 H22A 109.5 . .
C21 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
C21 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
C25 N5 C27 123(2) . .
C25 N5 C28 124(2) . .
C27 N5 C28 111(2) . .
C21 N4 C24 117.5(19) . .
C21 N4 C23 129(2) . .
C24 N4 C23 113.3(19) . .
N6 C29 O12 130(3) . .
N6 C29 C30 106.1(19) . .
O12 C29 C30 121(3) . .
N6 C31 H31A 109.5 . .
N6 C31 H31B 109.5 . .
H31A C31 H31B 109.5 . .
N6 C31 H31C 109.5 . .
H31A C31 H31C 109.5 . .
H31B C31 H31C 109.5 . .
N5 C28 H28A 109.5 . .
N5 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
N5 C28 H28C 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
O11 C25 N5 121.5(17) . .
O11 C25 C26 120.0(18) . .
N5 C25 C26 117.8(19) . .
N4 C23 H23A 109.5 . .
N4 C23 H23B 109.5 . .
H23A C23 H23B 109.5 . .
N4 C23 H23C 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
N4 C24 H24A 109.5 . .
N4 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
N4 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
N5 C27 H27A 109.5 . .
N5 C27 H27B 109.5 . .
H27A C27 H27B 109.5 . .
N5 C27 H27C 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O5 2.204(5) .
Cd1 O1 2.249(5) .
Cd1 O8 2.273(5) 2_655
Cd1 O4 2.275(5) .
Cd1 O7 2.386(5) 2_655
Cd1 O3 2.573(5) .
Cd1 C13 2.656(7) 2_655
Cd2 O11 2.214(12) .
Cd2 O9 2.215(6) .
Cd2 O6 2.251(5) .
Cd2 O10 2.267(13) .
Cd2 O2 2.282(6) .
Cd2 O4 2.311(5) .
O6 C3 1.249(9) .
O4 C2 1.297(8) .
O9 C17 1.241(12) .
O7 C13 1.261(8) .
O7 Cd1 2.386(5) 2_645
O1 C1 1.256(11) .
O8 C13 1.261(8) .
O8 Cd1 2.273(5) 2_645
O3 C2 1.228(8) .
O2 C1 1.239(11) .
N2 N2 1.252(12) 3_666
N2 C15 1.435(9) .
N1 N1 1.239(13) 3_565
N1 C8 1.431(10) .
C13 C12 1.496(9) .
C13 Cd1 2.656(7) 2_645
C4 C9 1.387(10) .
C4 C5 1.389(10) .
C4 C3 1.512(10) .
C10 C16 1.385(10) .
C10 C11 1.398(10) .
C10 C2 1.493(10) .
C15 C14 1.382(10) .
C15 C16 1.389(10) .
C11 C12 1.380(10) .
C11 H11 0.9300 .
C14 C12 1.402(9) .
C14 H14 0.9300 .
C16 H16 0.9300 .
C8 C7 1.380(11) .
C8 C9 1.397(11) .
C7 C6 1.392(11) .
C7 H7 0.9300 .
C5 C6 1.388(11) .
C5 H5 0.9300 .
C9 H9 0.9300 .
C3 O5 1.239(9) .
C6 C1 1.502(10) 2_545
C1 C6 1.502(10) 2
N3 C17 1.268(14) .
N3 C20 1.409(17) .
N3 C19 1.485(16) .
C18 C17 1.581(17) .
C18 H18A 0.9600 .
C18 H18B 0.9600 .
C18 H18C 0.9600 .
O10 C21 1.14(2) .
O11 C25 1.206(19) .
C20 H20A 0.9600 .
C20 H20B 0.9600 .
C20 H20C 0.9600 .
C19 H19A 0.9600 .
C19 H19B 0.9600 .
C19 H19C 0.9600 .
O13 C33 1.293(16) .
C35 N7 1.43(2) .
C35 H35A 0.9600 .
C35 H35B 0.9600 .
C35 H35C 0.9600 .
N7 C33 1.279(16) .
N7 C36 1.55(3) .
C34 C33 1.487(16) .
C34 H34A 0.9600 .
C34 H34B 0.9600 .
C34 H34C 0.9600 .
C32 N6 1.519(18) .
C32 H32A 0.9600 .
C32 H32B 0.9600 .
C32 H32C 0.9600 .
C36 H36A 0.9600 .
C36 H36B 0.9600 .
C36 H36C 0.9600 .
O12 C29 1.268(18) .
N6 C29 1.247(17) .
N6 C31 1.532(18) .
C26 C25 1.43(3) .
C26 H26A 0.9600 .
C26 H26B 0.9600 .
C26 H26C 0.9600 .
C21 N4 1.311(16) .
C21 C22 1.508(18) .
C30 C29 1.480(18) .
C30 H30A 0.9600 .
C30 H30B 0.9600 .
C30 H30C 0.9600 .
C22 H22A 0.9600 .
C22 H22B 0.9600 .
C22 H22C 0.9600 .
N5 C25 1.34(3) .
N5 C27 1.45(3) .
N5 C28 1.49(4) .
N4 C24 1.491(17) .
N4 C23 1.522(17) .
C31 H31A 0.9600 .
C31 H31B 0.9600 .
C31 H31C 0.9600 .
C28 H28A 0.9600 .
C28 H28B 0.9600 .
C28 H28C 0.9600 .
C23 H23A 0.9600 .
C23 H23B 0.9600 .
C23 H23C 0.9600 .
C24 H24A 0.9600 .
C24 H24B 0.9600 .
C24 H24C 0.9600 .
C27 H27A 0.9600 .
C27 H27B 0.9600 .
C27 H27C 0.9600 .
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
C20 H20C O8 0.96 2.48 3.279(13) 141.0 3_666
C34 H34B O7 0.96 2.58 3.535(19) 173.0 2_655
C32 H32B O13 0.96 2.52 3.43(3) 159.0 2_645
C26 H26A O13 0.96 2.52 3.20(3) 128.0 1_455
C22 H22A O9 0.96 2.61 3.46(3) 147.6 .
C28 H28A N4 0.96 2.79 3.67(4) 152.6 .
C27 H27B O13 0.96 2.53 3.42(3) 154.4 1_455
