#------------------------------------------------------------------------------
#$Date: 2019-11-17 08:50:00 +0200 (Sun, 17 Nov 2019) $
#$Revision: 228946 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/11/7231124.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_7231124
loop_
_publ_author_name
'Fan, Liming'
'Zhang, Yujuan'
'Liang, Jinfang'
'Wang, Xiaoqing'
'Lv, Hongxiao'
'Wang, Jiang'
'Zhao, Li'
'Zhang, Xiutang'
_publ_section_title
;
 Structural diversity, magnetic properties, and luminescence sensing of
 five 3D coordination polymers derived from designed
 3,5-di(2′,4′-dicarboxylphenyl)benozoic acid
;
_journal_issue                   33
_journal_name_full               CrystEngComm
_journal_page_first              4752
_journal_paper_doi               10.1039/C8CE00877A
_journal_volume                  20
_journal_year                    2018
_chemical_formula_moiety         'C164 H108 Cd8 N24 O44, 10(H2 O)'
_chemical_formula_sum            'C164 H128 Cd8 N24 O54'
_chemical_formula_weight         4198.10
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-I 2ya'
_space_group_name_H-M_alt        'I 1 2/a 1'
_symmetry_space_group_name_Hall  '-I 2ya'
_symmetry_space_group_name_H-M   'I 1 2/a 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2018-06-19 deposited with the CCDC.
2018-07-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 114.875(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   25.7978(13)
_cell_length_b                   14.0191(5)
_cell_length_c                   26.2388(9)
_cell_measurement_reflns_used    9922
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.234
_cell_measurement_theta_min      3.051
_cell_volume                     8609.2(6)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'phi and omega scans'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0677
_diffrn_reflns_av_unetI/netI     0.0443
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            66423
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.600
_diffrn_reflns_theta_min         3.051
_exptl_absorpt_coefficient_mu    1.060
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6518
_exptl_absorpt_process_details
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.0716 before and 0.0604 after correction.
The Ratio of minimum to maximum transmission is 0.8742.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.619
_exptl_crystal_description       block
_exptl_crystal_F_000             4192
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         2.252
_refine_diff_density_min         -1.973
_refine_diff_density_rms         0.151
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     562
_refine_ls_number_reflns         9946
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0827
_refine_ls_R_factor_gt           0.0587
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0843P)²+68.3920P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1533
_refine_ls_wR_factor_ref         0.1667
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7562
_reflns_number_total             9946
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8ce00877a2.cif
_cod_data_source_block           3
_cod_depositor_comments
'Adding full bibliography for 7231121--7231125.cif.'
_cod_database_code               7231124
_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.
;
_shelx_estimated_absorpt_t_min   0.756
_shelx_estimated_absorpt_t_max   0.816
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'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
Cd1 Cd 0.87059(2) 0.22199(2) 0.54380(2) 0.02604(12) Uani 1 1 d . . .
Cd2 Cd 0.70904(2) 0.83580(3) 0.23805(2) 0.03505(13) Uani 1 1 d . . .
O1 O 0.44190(19) 0.4605(5) 0.1953(2) 0.0652(15) Uani 1 1 d . . .
O2 O 0.48222(17) 0.5129(3) 0.14141(17) 0.0487(11) Uani 1 1 d . . .
H2 H 0.447655 0.521183 0.118215 0.073 Uiso 1 1 d R U .
O3 O 0.6680(2) 0.7034(4) 0.2494(2) 0.0650(15) Uani 1 1 d . . .
O4 O 0.7244(2) 0.5770(4) 0.2711(2) 0.0581(13) Uani 1 1 d . . .
O5 O 0.7367(2) 0.8594(3) 0.32820(17) 0.0510(11) Uani 1 1 d . . .
O6 O 0.79660(19) 0.7374(3) 0.34320(18) 0.0435(10) Uani 1 1 d . . .
O7 O 0.8259(2) 1.0945(3) 0.48169(19) 0.0579(13) Uani 1 1 d . . .
O8 O 0.88083(18) 1.0487(3) 0.56587(18) 0.0469(11) Uani 1 1 d . . .
O9 O 0.85956(15) 0.3989(3) 0.53338(15) 0.0329(8) Uani 1 1 d . . .
O10 O 0.79905(18) 0.3048(3) 0.46903(19) 0.0450(11) Uani 1 1 d . . .
O11 O 0.80168(18) 0.2072(3) 0.58072(19) 0.0486(11) Uani 1 1 d . . .
H11A H 0.768401 0.231513 0.567161 0.073 Uiso 1 1 d R U .
H11B H 0.801181 0.156353 0.598141 0.073 Uiso 1 1 d DR U .
O12 O 0.8193(3) 0.0232(4) 0.6463(3) 0.091(2) Uani 1 1 d . . .
H12A H 0.834738 0.017539 0.623464 0.136 Uiso 1 1 d DR U .
H12B H 0.805608 -0.030521 0.649374 0.136 Uiso 1 1 d R U .
O13 O 0.7920(9) 0.2364(16) 0.8492(9) 0.152(7) Uiso 0.5 1 d . . P
H13A H 0.762154 0.268621 0.830187 0.182 Uiso 0.5 1 d R U P
H13B H 0.792894 0.225711 0.881446 0.182 Uiso 0.5 1 d R U P
O14 O 0.7297(9) 0.1230(16) 0.7603(9) 0.152(7) Uiso 0.5 1 d . . P
H14A H 0.730879 0.063800 0.767606 0.182 Uiso 0.5 1 d R U P
H14B H 0.750089 0.152770 0.790276 0.182 Uiso 0.5 1 d R U P
O15 O 0.7015(12) 0.335(2) 0.7887(11) 0.199(11) Uiso 0.5 1 d . . P
H15A H 0.723759 0.353432 0.774185 0.239 Uiso 0.5 1 d R U P
H15B H 0.697259 0.380772 0.807875 0.239 Uiso 0.5 1 d R U P
N1 N 0.9393(2) 0.2831(4) 1.0077(2) 0.0438(12) Uani 1 1 d . . .
N2 N 0.9704(2) 0.2788(4) 0.9411(2) 0.0471(14) Uani 1 1 d . . .
N3 N 0.9701(2) 0.2422(3) 0.72778(18) 0.0317(10) Uani 1 1 d . . .
N4 N 0.9360(2) 0.2403(3) 0.63555(18) 0.0321(10) Uani 1 1 d . . .
N5 N 0.6345(2) 0.9211(4) 0.1903(2) 0.0504(14) Uani 1 1 d . . .
N6 N 0.5663(2) 0.9752(4) 0.1140(2) 0.0460(13) Uani 1 1 d . . .
C1 C 0.9921(4) 0.3230(7) 1.0274(3) 0.071(3) Uani 1 1 d . . .
H1 H 1.011606 0.348428 1.063195 0.085 Uiso 1 1 calc R U .
C2 C 1.0122(4) 0.3205(8) 0.9873(3) 0.080(3) Uani 1 1 d . . .
H2A H 1.047434 0.342672 0.990552 0.096 Uiso 1 1 calc R U .
C3 C 0.9277(3) 0.2580(5) 0.9557(3) 0.0436(15) Uani 1 1 d . . .
H3 H 0.893657 0.229141 0.931708 0.052 Uiso 1 1 calc R U .
C4 C 0.9700(3) 0.2663(5) 0.8868(2) 0.0431(15) Uani 1 1 d . . .
C5 C 1.0195(3) 0.2377(5) 0.8826(2) 0.0470(16) Uani 1 1 d . . .
H5 H 1.052610 0.224982 0.914758 0.056 Uiso 1 1 calc R U .
C6 C 1.0189(3) 0.2284(5) 0.8293(2) 0.0431(14) Uani 1 1 d . . .
H6 H 1.051771 0.209197 0.825858 0.052 Uiso 1 1 calc R U .
C7 C 0.9703(2) 0.2472(4) 0.7825(2) 0.0334(12) Uani 1 1 d . . .
C8 C 0.9210(3) 0.2740(5) 0.7874(2) 0.0458(15) Uani 1 1 d . . .
H8 H 0.887752 0.286032 0.755368 0.055 Uiso 1 1 calc R U .
C9 C 0.9211(3) 0.2829(5) 0.8397(3) 0.0493(16) Uani 1 1 d . . .
H9 H 0.887764 0.300189 0.842983 0.059 Uiso 1 1 calc R U .
C10 C 1.0148(2) 0.2611(4) 0.7147(2) 0.0345(12) Uani 1 1 d . . .
H10 H 1.052517 0.272391 0.739715 0.041 Uiso 1 1 calc R U .
C11 C 0.9936(3) 0.2600(4) 0.6584(2) 0.0353(12) Uani 1 1 d . . .
H11 H 1.014750 0.271042 0.637709 0.042 Uiso 1 1 calc R U .
C12 C 0.9236(2) 0.2301(4) 0.6787(2) 0.0339(12) Uani 1 1 d . . .
H12 H 0.887233 0.216142 0.676028 0.041 Uiso 1 1 calc R U .
C13 C 0.8161(2) 0.3871(3) 0.4886(2) 0.0258(10) Uani 1 1 d . . .
C14 C 0.7840(2) 0.4722(3) 0.4556(2) 0.0221(9) Uani 1 1 d . . .
C15 C 0.8060(2) 0.5636(3) 0.4722(2) 0.0224(9) Uani 1 1 d . . .
H15 H 0.839728 0.571301 0.504405 0.027 Uiso 1 1 calc R U .
C16 C 0.7780(2) 0.6436(3) 0.44121(19) 0.0213(9) Uani 1 1 d . . .
C17 C 0.7264(2) 0.6300(3) 0.3947(2) 0.0228(10) Uani 1 1 d . . .
H17 H 0.706925 0.682817 0.374114 0.027 Uiso 1 1 calc R U .
C18 C 0.7029(2) 0.5395(3) 0.3780(2) 0.0235(10) Uani 1 1 d . . .
C19 C 0.7325(2) 0.4613(3) 0.4089(2) 0.0243(10) Uani 1 1 d . . .
H19 H 0.717459 0.400423 0.398143 0.029 Uiso 1 1 calc R U .
C20 C 0.6467(2) 0.5272(3) 0.3288(2) 0.0245(10) Uani 1 1 d . . .
C21 C 0.6022(2) 0.4809(4) 0.3356(2) 0.0306(11) Uani 1 1 d . . .
H21 H 0.608059 0.456985 0.370641 0.037 Uiso 1 1 calc R U .
C22 C 0.5493(2) 0.4703(4) 0.2907(2) 0.0331(12) Uani 1 1 d . . .
H22 H 0.519715 0.440851 0.296228 0.040 Uiso 1 1 calc R U .
C23 C 0.5400(2) 0.5028(4) 0.2379(2) 0.0324(12) Uani 1 1 d . . .
C24 C 0.5838(2) 0.5508(4) 0.2311(2) 0.0339(12) Uani 1 1 d . . .
H24 H 0.577795 0.574498 0.195947 0.041 Uiso 1 1 calc R U .
C25 C 0.6360(2) 0.5637(4) 0.2757(2) 0.0302(11) Uani 1 1 d . . .
C26 C 0.4828(2) 0.4903(4) 0.1898(2) 0.0364(13) Uani 1 1 d . . .
C27 C 0.6804(3) 0.6183(5) 0.2645(2) 0.0398(14) Uani 1 1 d . . .
C28 C 0.8007(2) 0.7414(3) 0.4601(2) 0.0228(10) Uani 1 1 d . . .
C29 C 0.8244(2) 0.7634(3) 0.5169(2) 0.0271(10) Uani 1 1 d . . .
H29 H 0.829227 0.715188 0.542871 0.033 Uiso 1 1 calc R U .
C30 C 0.8411(2) 0.8559(4) 0.5360(2) 0.0303(11) Uani 1 1 d . . .
H30 H 0.857666 0.868520 0.574313 0.036 Uiso 1 1 calc R U .
C31 C 0.8333(2) 0.9286(3) 0.4984(2) 0.0286(11) Uani 1 1 d . . .
C32 C 0.8103(2) 0.9082(4) 0.4418(2) 0.0321(11) Uani 1 1 d . . .
H32 H 0.804845 0.957463 0.416270 0.038 Uiso 1 1 calc R U .
C33 C 0.7951(2) 0.8160(4) 0.4219(2) 0.0284(11) Uani 1 1 d . . .
C34 C 0.8476(2) 1.0307(4) 0.5164(2) 0.0355(13) Uani 1 1 d . . .
C35 C 0.7749(3) 0.8015(4) 0.3597(2) 0.0343(12) Uani 1 1 d . . .
C36 C 0.5584(3) 1.0091(6) 0.0209(3) 0.0584(19) Uani 1 1 d . . .
H36 H 0.597889 1.015048 0.035412 0.070 Uiso 1 1 calc R U .
C37 C 0.5324(3) 0.9890(5) 0.0564(3) 0.0459(15) Uani 1 1 d . . .
C38 C 0.4737(3) 0.9798(6) 0.0349(3) 0.0562(19) Uani 1 1 d . . .
H38 H 0.456243 0.966155 0.058732 0.067 Uiso 1 1 calc R U .
C39 C 0.5583(3) 1.0134(6) 0.1579(3) 0.061(2) Uani 1 1 d . . .
H39 H 0.529269 1.054812 0.155606 0.073 Uiso 1 1 calc R U .
C40 C 0.6000(3) 0.9799(6) 0.2046(3) 0.0606(19) Uani 1 1 d . . .
H40 H 0.604956 0.994040 0.240972 0.073 Uiso 1 1 calc R U .
C41 C 0.6130(3) 0.9212(6) 0.1356(3) 0.0533(17) Uani 1 1 d . . .
H41 H 0.628323 0.888048 0.114407 0.064 Uiso 1 1 calc R 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
N4 Cd1 N1 94.59(18) . 8_554
N4 Cd1 O10 142.07(15) . .
N1 Cd1 O10 98.01(18) 8_554 .
N4 Cd1 O11 85.88(16) . .
N1 Cd1 O11 173.24(17) 8_554 .
O10 Cd1 O11 85.63(16) . .
N4 Cd1 O7 137.38(15) . 1_545
N1 Cd1 O7 86.0(2) 8_554 1_545
O10 Cd1 O7 79.31(14) . 1_545
O11 Cd1 O7 89.04(18) . 1_545
N4 Cd1 O8 84.62(14) . 1_545
N1 Cd1 O8 92.32(17) 8_554 1_545
O10 Cd1 O8 130.13(13) . 1_545
O11 Cd1 O8 81.00(16) . 1_545
O7 Cd1 O8 52.82(14) 1_545 1_545
N4 Cd1 O9 90.18(14) . .
N1 Cd1 O9 93.25(16) 8_554 .
O10 Cd1 O9 53.61(12) . .
O11 Cd1 O9 93.50(14) . .
O7 Cd1 O9 132.40(14) 1_545 .
O8 Cd1 O9 172.67(13) 1_545 .
N5 Cd2 O5 110.40(19) . .
N5 Cd2 O4 100.1(2) . 7_665
O5 Cd2 O4 96.84(19) . 7_665
N5 Cd2 O3 100.5(2) . .
O5 Cd2 O3 86.49(19) . .
O4 Cd2 O3 156.5(2) 7_665 .
N5 Cd2 O6 90.92(19) . 7_665
O5 Cd2 O6 158.05(16) . 7_665
O4 Cd2 O6 84.00(17) 7_665 7_665
O3 Cd2 O6 84.47(19) . 7_665
N5 Cd2 Cd2 156.22(16) . 7_665
O5 Cd2 Cd2 90.80(12) . 7_665
O4 Cd2 Cd2 87.46(15) 7_665 7_665
O3 Cd2 Cd2 69.24(16) . 7_665
O6 Cd2 Cd2 67.29(11) 7_665 7_665
C26 O2 H2 108.1 . .
C27 O3 Cd2 139.8(5) . .
C27 O4 Cd2 116.3(5) . 7_665
C35 O5 Cd2 114.6(4) . .
C35 O6 Cd2 141.9(4) . 7_665
C34 O7 Cd1 95.8(3) . 1_565
C34 O8 Cd1 89.8(3) . 1_565
C13 O9 Cd1 89.3(3) . .
C13 O10 Cd1 95.4(3) . .
Cd1 O11 H11A 126.5 . .
Cd1 O11 H11B 118.5 . .
H11A O11 H11B 108.7 . .
H12A O12 H12B 108.8 . .
H13A O13 H13B 108.4 . .
H14A O14 H14B 108.6 . .
H15A O15 H15B 108.6 . .
C3 N1 C1 105.0(5) . .
C3 N1 Cd1 122.2(4) . 8
C1 N1 Cd1 132.0(4) . 8
C3 N2 C2 106.0(5) . .
C3 N2 C4 126.4(5) . .
C2 N2 C4 127.4(6) . .
C12 N3 C10 107.0(5) . .
C12 N3 C7 125.9(5) . .
C10 N3 C7 126.6(5) . .
C12 N4 C11 105.0(5) . .
C12 N4 Cd1 123.6(4) . .
C11 N4 Cd1 131.3(4) . .
C41 N5 C40 106.0(6) . .
C41 N5 Cd2 120.0(5) . .
C40 N5 Cd2 134.0(5) . .
C41 N6 C39 107.3(6) . .
C41 N6 C37 125.3(6) . .
C39 N6 C37 127.5(6) . .
C2 C1 N1 110.1(6) . .
C2 C1 H1 124.9 . .
N1 C1 H1 124.9 . .
C1 C2 N2 106.4(7) . .
C1 C2 H2A 126.8 . .
N2 C2 H2A 126.8 . .
N1 C3 N2 112.4(6) . .
N1 C3 H3 123.8 . .
N2 C3 H3 123.8 . .
C9 C4 C5 120.8(6) . .
C9 C4 N2 119.8(6) . .
C5 C4 N2 119.5(6) . .
C4 C5 C6 118.8(6) . .
C4 C5 H5 120.6 . .
C6 C5 H5 120.6 . .
C7 C6 C5 120.3(6) . .
C7 C6 H6 119.8 . .
C5 C6 H6 119.8 . .
C6 C7 C8 120.0(5) . .
C6 C7 N3 120.6(5) . .
C8 C7 N3 119.4(5) . .
C9 C8 C7 120.2(6) . .
C9 C8 H8 119.9 . .
C7 C8 H8 119.9 . .
C4 C9 C8 119.9(6) . .
C4 C9 H9 120.0 . .
C8 C9 H9 120.0 . .
C11 C10 N3 106.2(5) . .
C11 C10 H10 126.9 . .
N3 C10 H10 126.9 . .
C10 C11 N4 110.3(5) . .
C10 C11 H11 124.8 . .
N4 C11 H11 124.8 . .
N4 C12 N3 111.5(5) . .
N4 C12 H12 124.3 . .
N3 C12 H12 124.3 . .
O9 C13 O10 121.7(4) . .
O9 C13 C14 119.8(4) . .
O10 C13 C14 118.5(4) . .
C19 C14 C15 119.3(4) . .
C19 C14 C13 120.9(4) . .
C15 C14 C13 119.8(4) . .
C14 C15 C16 121.0(4) . .
C14 C15 H15 119.5 . .
C16 C15 H15 119.5 . .
C17 C16 C15 118.0(4) . .
C17 C16 C28 121.0(4) . .
C15 C16 C28 120.8(4) . .
C16 C17 C18 122.1(4) . .
C16 C17 H17 119.0 . .
C18 C17 H17 119.0 . .
C19 C18 C17 118.4(4) . .
C19 C18 C20 120.7(4) . .
C17 C18 C20 120.9(4) . .
C18 C19 C14 121.1(4) . .
C18 C19 H19 119.4 . .
C14 C19 H19 119.4 . .
C21 C20 C25 118.0(4) . .
C21 C20 C18 119.7(4) . .
C25 C20 C18 122.2(4) . .
C22 C21 C20 120.8(5) . .
C22 C21 H21 119.6 . .
C20 C21 H21 119.6 . .
C23 C22 C21 120.7(5) . .
C23 C22 H22 119.7 . .
C21 C22 H22 119.7 . .
C22 C23 C24 118.8(5) . .
C22 C23 C26 120.1(5) . .
C24 C23 C26 121.0(5) . .
C25 C24 C23 120.9(5) . .
C25 C24 H24 119.6 . .
C23 C24 H24 119.6 . .
C24 C25 C20 120.8(5) . .
C24 C25 C27 117.0(5) . .
C20 C25 C27 122.2(5) . .
O1 C26 O2 123.4(5) . .
O1 C26 C23 123.1(5) . .
O2 C26 C23 113.5(5) . .
O4 C27 O3 126.5(6) . .
O4 C27 C25 118.0(6) . .
O3 C27 C25 115.5(6) . .
C29 C28 C33 117.8(4) . .
C29 C28 C16 119.7(4) . .
C33 C28 C16 122.4(4) . .
C28 C29 C30 121.5(5) . .
C28 C29 H29 119.2 . .
C30 C29 H29 119.2 . .
C31 C30 C29 120.3(5) . .
C31 C30 H30 119.9 . .
C29 C30 H30 119.9 . .
C30 C31 C32 119.1(5) . .
C30 C31 C34 122.5(5) . .
C32 C31 C34 118.3(5) . .
C31 C32 C33 121.6(5) . .
C31 C32 H32 119.2 . .
C33 C32 H32 119.2 . .
C32 C33 C28 119.6(5) . .
C32 C33 C35 116.6(5) . .
C28 C33 C35 123.8(4) . .
O7 C34 O8 121.7(5) . .
O7 C34 C31 118.9(5) . .
O8 C34 C31 119.5(5) . .
O6 C35 O5 125.3(5) . .
O6 C35 C33 118.6(5) . .
O5 C35 C33 116.0(5) . .
C38 C36 C37 120.2(6) 5_675 .
C38 C36 H36 119.9 5_675 .
C37 C36 H36 119.9 . .
C38 C37 C36 120.1(7) . .
C38 C37 N6 120.4(6) . .
C36 C37 N6 119.5(6) . .
C36 C38 C37 119.7(6) 5_675 .
C36 C38 H38 120.1 5_675 .
C37 C38 H38 120.1 . .
C40 C39 N6 106.8(6) . .
C40 C39 H39 126.6 . .
N6 C39 H39 126.6 . .
C39 C40 N5 109.0(7) . .
C39 C40 H40 125.5 . .
N5 C40 H40 125.5 . .
N5 C41 N6 110.9(6) . .
N5 C41 H41 124.5 . .
N6 C41 H41 124.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 N4 2.301(5) .
Cd1 N1 2.335(5) 8_554
Cd1 O10 2.357(4) .
Cd1 O11 2.364(4) .
Cd1 O7 2.366(4) 1_545
Cd1 O8 2.486(4) 1_545
Cd1 O9 2.499(4) .
Cd2 N5 2.162(5) .
Cd2 O5 2.189(4) .
Cd2 O4 2.202(5) 7_665
Cd2 O3 2.218(4) .
Cd2 O6 2.315(4) 7_665
Cd2 Cd2 3.0875(9) 7_665
O1 C26 1.199(7) .
O2 C26 1.301(7) .
O2 H2 0.8499 .
O3 C27 1.256(8) .
O4 C27 1.218(8) .
O5 C35 1.276(7) .
O6 C35 1.230(7) .
O7 C34 1.231(7) .
O8 C34 1.243(7) .
O9 C13 1.248(6) .
O10 C13 1.264(6) .
O11 H11A 0.8500 .
O11 H11B 0.8502 .
O12 H12A 0.8501 .
O12 H12B 0.8502 .
O13 H13A 0.8501 .
O13 H13B 0.8500 .
O14 H14A 0.8501 .
O14 H14B 0.8501 .
O15 H15A 0.8495 .
O15 H15B 0.8502 .
N1 C3 1.316(8) .
N1 C1 1.359(9) .
N2 C3 1.343(8) .
N2 C2 1.369(9) .
N2 C4 1.432(7) .
N3 C12 1.352(7) .
N3 C10 1.361(7) .
N3 C7 1.434(7) .
N4 C12 1.310(7) .
N4 C11 1.375(8) .
N5 C41 1.305(9) .
N5 C40 1.375(9) .
N6 C41 1.331(8) .
N6 C39 1.361(9) .
N6 C37 1.406(9) .
C1 C2 1.355(10) .
C1 H1 0.9300 .
C2 H2A 0.9300 .
C3 H3 0.9300 .
C4 C9 1.363(9) .
C4 C5 1.387(10) .
C5 C6 1.398(8) .
C5 H5 0.9300 .
C6 C7 1.363(8) .
C6 H6 0.9300 .
C7 C8 1.384(9) .
C8 C9 1.378(8) .
C8 H8 0.9300 .
C9 H9 0.9300 .
C10 C11 1.343(8) .
C10 H10 0.9300 .
C11 H11 0.9300 .
C12 H12 0.9300 .
C13 C14 1.500(6) .
C14 C19 1.387(7) .
C14 C15 1.395(7) .
C15 C16 1.396(6) .
C15 H15 0.9300 .
C16 C17 1.390(7) .
C16 C28 1.491(6) .
C17 C18 1.395(7) .
C17 H17 0.9300 .
C18 C19 1.387(7) .
C18 C20 1.491(7) .
C19 H19 0.9300 .
C20 C21 1.395(7) .
C20 C25 1.398(7) .
C21 C22 1.385(7) .
C21 H21 0.9300 .
C22 C23 1.381(8) .
C22 H22 0.9300 .
C23 C24 1.391(8) .
C23 C26 1.494(8) .
C24 C25 1.374(7) .
C24 H24 0.9300 .
C25 C27 1.507(8) .
C28 C29 1.387(7) .
C28 C33 1.413(7) .
C29 C30 1.391(7) .
C29 H29 0.9300 .
C30 C31 1.373(7) .
C30 H30 0.9300 .
C31 C32 1.378(7) .
C31 C34 1.505(7) .
C32 C33 1.388(7) .
C32 H32 0.9300 .
C33 C35 1.502(7) .
C36 C38 1.354(10) 5_675
C36 C37 1.387(9) .
C36 H36 0.9300 .
C37 C38 1.382(9) .
C38 H38 0.9300 .
C39 C40 1.330(11) .
C39 H39 0.9300 .
C40 H40 0.9300 .
C41 H41 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
_geom_hbond_publ_flag
O2 H2 O8 0.85 1.74 2.581(6) 172.0 3_444 yes
O11 H11A O10 0.85 1.90 2.734(6) 168.3 2_656 yes
O11 H11B O12 0.85 2.19 3.027(7) 167.6 . yes
O12 H12A O8 0.85 2.32 3.148(8) 163.6 1_545 yes
O12 H12B O5 0.85 2.11 2.937(8) 163.4 2_646 yes
O13 H13A O15 0.85 1.75 2.60(3) 177.6 . yes
O13 H13B O10 0.85 2.28 3.13(2) 177.7 8 yes
O14 H14A O4 0.85 1.99 2.83(2) 170.2 8 yes
O14 H14B O13 0.85 1.88 2.72(3) 170.6 . yes
O15 H15A O14 0.85 1.81 2.66(3) 172.6 7_656 yes
O15 H15B O12 0.85 1.97 2.81(3) 173.2 7_656 yes
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_4
C3 N1 C1 C2 -0.9(11) . .
Cd1 N1 C1 C2 -170.1(7) 8 .
N1 C1 C2 N2 0.8(12) . .
C3 N2 C2 C1 -0.3(11) . .
C4 N2 C2 C1 175.3(8) . .
C1 N1 C3 N2 0.6(9) . .
Cd1 N1 C3 N2 171.2(4) 8 .
C2 N2 C3 N1 -0.2(9) . .
C4 N2 C3 N1 -175.9(6) . .
C3 N2 C4 C9 37.0(10) . .
C2 N2 C4 C9 -137.9(9) . .
C3 N2 C4 C5 -143.4(7) . .
C2 N2 C4 C5 41.8(11) . .
C9 C4 C5 C6 1.5(10) . .
N2 C4 C5 C6 -178.2(6) . .
C4 C5 C6 C7 0.1(10) . .
C5 C6 C7 C8 -1.2(10) . .
C5 C6 C7 N3 177.0(6) . .
C12 N3 C7 C6 158.3(6) . .
C10 N3 C7 C6 -30.9(9) . .
C12 N3 C7 C8 -23.4(9) . .
C10 N3 C7 C8 147.3(6) . .
C6 C7 C8 C9 0.9(10) . .
N3 C7 C8 C9 -177.4(6) . .
C5 C4 C9 C8 -1.9(11) . .
N2 C4 C9 C8 177.8(6) . .
C7 C8 C9 C4 0.7(11) . .
C12 N3 C10 C11 0.3(6) . .
C7 N3 C10 C11 -171.9(5) . .
N3 C10 C11 N4 -0.3(7) . .
C12 N4 C11 C10 0.1(6) . .
Cd1 N4 C11 C10 -177.9(4) . .
C11 N4 C12 N3 0.0(6) . .
Cd1 N4 C12 N3 178.3(3) . .
C10 N3 C12 N4 -0.2(6) . .
C7 N3 C12 N4 172.0(5) . .
Cd1 O9 C13 O10 -1.7(5) . .
Cd1 O9 C13 C14 -179.8(4) . .
Cd1 O10 C13 O9 1.8(6) . .
Cd1 O10 C13 C14 179.9(4) . .
O9 C13 C14 C19 -173.2(5) . .
O10 C13 C14 C19 8.6(7) . .
O9 C13 C14 C15 6.5(7) . .
O10 C13 C14 C15 -171.7(5) . .
C19 C14 C15 C16 -2.6(7) . .
C13 C14 C15 C16 177.7(4) . .
C14 C15 C16 C17 2.7(7) . .
C14 C15 C16 C28 178.1(4) . .
C15 C16 C17 C18 -1.3(7) . .
C28 C16 C17 C18 -176.6(4) . .
C16 C17 C18 C19 -0.3(7) . .
C16 C17 C18 C20 178.4(4) . .
C17 C18 C19 C14 0.4(7) . .
C20 C18 C19 C14 -178.3(4) . .
C15 C14 C19 C18 1.0(7) . .
C13 C14 C19 C18 -179.3(4) . .
C19 C18 C20 C21 56.1(7) . .
C17 C18 C20 C21 -122.5(5) . .
C19 C18 C20 C25 -126.2(5) . .
C17 C18 C20 C25 55.1(7) . .
C25 C20 C21 C22 1.1(8) . .
C18 C20 C21 C22 178.8(5) . .
C20 C21 C22 C23 1.9(9) . .
C21 C22 C23 C24 -3.2(9) . .
C21 C22 C23 C26 179.6(5) . .
C22 C23 C24 C25 1.6(9) . .
C26 C23 C24 C25 178.8(5) . .
C23 C24 C25 C20 1.3(9) . .
C23 C24 C25 C27 -178.8(6) . .
C21 C20 C25 C24 -2.6(8) . .
C18 C20 C25 C24 179.7(5) . .
C21 C20 C25 C27 177.5(5) . .
C18 C20 C25 C27 -0.2(8) . .
C22 C23 C26 O1 7.0(9) . .
C24 C23 C26 O1 -170.1(6) . .
C22 C23 C26 O2 -171.6(5) . .
C24 C23 C26 O2 11.2(8) . .
Cd2 O4 C27 O3 5.1(8) 7_665 .
Cd2 O4 C27 C25 -174.3(4) 7_665 .
Cd2 O3 C27 O4 -12.1(11) . .
Cd2 O3 C27 C25 167.3(5) . .
C24 C25 C27 O4 -117.7(6) . .
C20 C25 C27 O4 62.2(8) . .
C24 C25 C27 O3 62.8(7) . .
C20 C25 C27 O3 -117.3(6) . .
C17 C16 C28 C29 137.1(5) . .
C15 C16 C28 C29 -38.1(7) . .
C17 C16 C28 C33 -38.0(7) . .
C15 C16 C28 C33 146.8(5) . .
C33 C28 C29 C30 1.4(8) . .
C16 C28 C29 C30 -173.9(5) . .
C28 C29 C30 C31 1.4(8) . .
C29 C30 C31 C32 -2.0(8) . .
C29 C30 C31 C34 176.6(5) . .
C30 C31 C32 C33 -0.3(8) . .
C34 C31 C32 C33 -178.9(5) . .
C31 C32 C33 C28 3.1(8) . .
C31 C32 C33 C35 -175.3(5) . .
C29 C28 C33 C32 -3.6(8) . .
C16 C28 C33 C32 171.6(5) . .
C29 C28 C33 C35 174.6(5) . .
C16 C28 C33 C35 -10.2(8) . .
Cd1 O7 C34 O8 0.5(7) 1_565 .
Cd1 O7 C34 C31 -179.7(5) 1_565 .
Cd1 O8 C34 O7 -0.4(7) 1_565 .
Cd1 O8 C34 C31 179.7(5) 1_565 .
C30 C31 C34 O7 -160.3(6) . .
C32 C31 C34 O7 18.2(8) . .
C30 C31 C34 O8 19.5(9) . .
C32 C31 C34 O8 -161.9(6) . .
Cd2 O6 C35 O5 -4.3(10) 7_665 .
Cd2 O6 C35 C33 177.1(4) 7_665 .
Cd2 O5 C35 O6 1.1(8) . .
Cd2 O5 C35 C33 179.7(4) . .
C32 C33 C35 O6 129.6(6) . .
C28 C33 C35 O6 -48.6(8) . .
C32 C33 C35 O5 -49.1(7) . .
C28 C33 C35 O5 132.7(6) . .
C38 C36 C37 C38 0.2(13) 5_675 .
C38 C36 C37 N6 178.4(7) 5_675 .
C41 N6 C37 C38 131.8(8) . .
C39 N6 C37 C38 -48.2(11) . .
C41 N6 C37 C36 -46.4(10) . .
C39 N6 C37 C36 133.6(8) . .
C36 C37 C38 C36 -0.2(13) . 5_675
N6 C37 C38 C36 -178.3(7) . 5_675
C41 N6 C39 C40 -1.0(9) . .
C37 N6 C39 C40 179.0(7) . .
N6 C39 C40 N5 0.3(9) . .
C41 N5 C40 C39 0.5(9) . .
Cd2 N5 C40 C39 -178.3(6) . .
C40 N5 C41 N6 -1.2(9) . .
Cd2 N5 C41 N6 177.8(5) . .
C39 N6 C41 N5 1.4(9) . .
C37 N6 C41 N5 -178.6(6) . .
