#------------------------------------------------------------------------------
#$Date: 2019-11-13 07:34:56 +0200 (Wed, 13 Nov 2019) $
#$Revision: 227691 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/02/18/2021813.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2021813
loop_
_publ_author_name
'He, Yuan-Chun'
'Xiao, Li-Yuan'
'Yuan, Zi-Han'
'Zhang, Jie'
'Wang, Yan'
'Xu, Na'
_publ_section_title
;
 Two coordination polymers constructed by
 5-[(4-carboxyphenoxy)methyl]benzene-1,3-dicarboxylic acid and
 2,2′-bipyridine: syntheses, structures and luminescence properties
;
_journal_coeditor_code           QF3036
_journal_issue                   12
_journal_name_full
'Acta Crystallographica Section C Structural Chemistry'
_journal_paper_doi               10.1107/S2053229619014633
_journal_volume                  75
_journal_year                    2019
_chemical_formula_iupac
'[Cd2 (C16 H9 O7) (C H O2) (C10 H8 N2)2 (H2 O)], H2 O'
_chemical_formula_moiety         'C37 H28 Cd2 N4 O10, H2 O'
_chemical_formula_sum            'C37 H30 Cd2 N4 O11'
_chemical_formula_weight         931.45
_chemical_name_systematic
'Poly[[aquabis(2,2'-bipyridine-κ²N,N'){μ₃-5-[(4-carboxylatophenoxy)methyl]benzene-1,3-dicarboxylato-κ⁴O¹,O^1'^:O³:O⁵}(μ-formato-κ³O:O,O')dicadmium(II)] monohydrate]'
_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
_atom_sites_solution_primary     direct
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 99.568(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.8999(7)
_cell_length_b                   18.0445(11)
_cell_length_c                   14.4096(8)
_cell_measurement_reflns_used    9802
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.12
_cell_measurement_theta_min      2.50
_cell_volume                     3563.9(3)
_computing_cell_refinement
;
SAINT (Bruker, 2016)
;
_computing_data_collection
;
APEX3 (Bruker, 2016)
;
_computing_data_reduction
;
SAINT (Bruker, 2016)
;
_computing_molecular_graphics
;
SHELXTL (Bruker, 2016) and
DIAMOND (Brandenburg & Putz, 2005)
;
_computing_publication_material
;
SHELXTL (Bruker, 2016)
;
_computing_structure_refinement
;
SHELXL2018 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT2018 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0553
_diffrn_reflns_av_unetI/netI     0.0216
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            82482
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.348
_diffrn_reflns_theta_min         2.197
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    1.262
_exptl_absorpt_correction_T_max  0.729
_exptl_absorpt_correction_T_min  0.692
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2016)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.736
_exptl_crystal_description       block
_exptl_crystal_F_000             1856
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.250
_refine_diff_density_max         0.512
_refine_diff_density_min         -0.389
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     511
_refine_ls_number_reflns         6515
_refine_ls_number_restraints     11
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0393
_refine_ls_R_factor_gt           0.0280
_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)+(0.0240P)²+4.3070P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0596
_refine_ls_wR_factor_ref         0.0642
_reflns_number_gt                5402
_reflns_number_total             6515
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            qf3036sup1.cif
_cod_data_source_block           Cd
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2021813
_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   0.688
_shelx_estimated_absorpt_t_max   0.743
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_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd Cd1 -0.14081(2) 0.67805(2) 0.90033(2) 0.02893(6) Uani d 1 . .
Cd Cd2 0.55809(2) 0.66916(2) 0.83917(2) 0.03633(7) Uani d 1 . .
C C1 0.0037(2) 0.68198(15) 0.7954(2) 0.0298(6) Uani d 1 . .
C C2 0.0868(2) 0.68415(15) 0.7423(2) 0.0299(6) Uani d 1 . .
C C3 0.0730(2) 0.68330(16) 0.6406(2) 0.0312(6) Uani d 1 . .
H H3 0.008418 0.683022 0.606331 0.037 Uiso calc 1 . .
C C4 0.1494(2) 0.68288(15) 0.5917(2) 0.0311(6) Uani d 1 . .
C C5 0.2401(2) 0.68517(16) 0.6452(2) 0.0350(7) Uani d 1 . .
H H5 0.295436 0.685743 0.614403 0.042 Uiso calc 1 . .
C C6 0.2556(2) 0.68678(16) 0.7476(2) 0.0341(7) Uani d 1 . .
C C7 0.1781(2) 0.68545(16) 0.7948(2) 0.0316(6) Uani d 1 . .
H H7 0.187384 0.685425 0.861593 0.038 Uiso calc 1 . .
C C8 0.3547(2) 0.68764(18) 0.8026(3) 0.0430(8) Uani d 1 . .
C C9 0.1369(2) 0.67638(17) 0.4820(2) 0.0375(7) Uani d 1 . .
H H9A 0.070243 0.658430 0.457198 0.045 Uiso calc 1 . .
H H9B 0.144398 0.726038 0.454887 0.045 Uiso calc 1 . .
C C10 0.2008(2) 0.55397(17) 0.4780(2) 0.0361(7) Uani d 1 . .
C C11 0.1256(2) 0.52318(18) 0.5146(2) 0.0397(7) Uani d 1 . .
H H11 0.074419 0.553505 0.529436 0.048 Uiso calc 1 . .
C C12 0.1245(2) 0.44751(17) 0.5301(2) 0.0397(8) Uani d 1 . .
H H12 0.071598 0.426857 0.555511 0.048 Uiso calc 1 . .
C C13 0.1960(2) 0.40154(16) 0.5106(2) 0.0330(7) Uani d 1 . .
C C14 0.2722(2) 0.43367(18) 0.4767(2) 0.0375(7) Uani d 1 . .
H H14 0.324273 0.403414 0.463557 0.045 Uiso calc 1 . .
C C15 0.2753(2) 0.50940(17) 0.4610(2) 0.0377(7) Uani d 1 . .
H H15 0.329632 0.530381 0.438218 0.045 Uiso calc 1 . .
C C16 0.1877(2) 0.31987(16) 0.5260(2) 0.0317(6) Uani d 1 . .
C C17 -0.1028(2) 0.65693(17) 1.1357(2) 0.0351(7) Uani d 1 . .
H H17 -0.109186 0.709352 1.133955 0.042 Uiso calc 1 . .
C C18 -0.0770(2) 0.62301(18) 1.2248(2) 0.0399(7) Uani d 1 . .
H H18 -0.068331 0.651343 1.281161 0.048 Uiso calc 1 . .
C C19 -0.0649(3) 0.54672(19) 1.2267(2) 0.0438(8) Uani d 1 . .
H H19 -0.045225 0.521441 1.284545 0.053 Uiso calc 1 . .
C C20 -0.0827(2) 0.50706(17) 1.1402(2) 0.0379(7) Uani d 1 . .
H H20 -0.076011 0.454657 1.140538 0.045 Uiso calc 1 . .
C C21 -0.1102(2) 0.54486(16) 1.0536(2) 0.0310(6) Uani d 1 . .
C C22 -0.1333(2) 0.50581(16) 0.9577(2) 0.0314(7) Uani d 1 . .
C C23 -0.1331(2) 0.42834(17) 0.9514(2) 0.0355(7) Uani d 1 . .
H H23 -0.117364 0.398488 1.006073 0.043 Uiso calc 1 . .
C C24 -0.1572(2) 0.39567(18) 0.8607(2) 0.0408(8) Uani d 1 . .
H H24 -0.157510 0.343207 0.855135 0.049 Uiso calc 1 . .
C C25 -0.1805(2) 0.43937(18) 0.7787(2) 0.0408(8) Uani d 1 . .
H H25 -0.197440 0.417645 0.718174 0.049 Uiso calc 1 . .
C C26 -0.1775(2) 0.51560(18) 0.7912(2) 0.0398(7) Uani d 1 . .
H H26 -0.191638 0.546515 0.737243 0.048 Uiso calc 1 . .
C C27 0.6286(2) 0.6424(2) 1.0725(2) 0.0444(8) Uani d 1 . .
H H27 0.621048 0.694660 1.073867 0.053 Uiso calc 1 . .
C C28 0.6619(3) 0.6056(2) 1.1587(3) 0.0508(9) Uani d 1 . .
H H28 0.676518 0.632414 1.216028 0.061 Uiso calc 1 . .
C C29 0.6725(3) 0.5300(2) 1.1566(3) 0.0540(10) Uani d 1 . .
H H29 0.695090 0.503004 1.212567 0.065 Uiso calc 1 . .
C C30 0.6491(2) 0.4933(2) 1.0690(3) 0.0487(9) Uani d 1 . .
H H30 0.655734 0.441007 1.066542 0.058 Uiso calc 1 . .
C C31 0.6158(2) 0.53289(17) 0.9846(2) 0.0393(8) Uani d 1 . .
C C32 0.5883(2) 0.49631(18) 0.8878(3) 0.0422(8) Uani d 1 . .
C C33 0.5911(3) 0.4194(2) 0.8762(3) 0.0537(10) Uani d 1 . .
H H33 0.610671 0.387664 0.928591 0.064 Uiso calc 1 . .
C C34 0.5640(3) 0.3899(2) 0.7845(3) 0.0642(12) Uani d 1 . .
H H34 0.565397 0.337761 0.775752 0.077 Uiso calc 1 . .
C C35 0.5352(3) 0.4357(2) 0.7064(3) 0.0666(12) Uani d 1 . .
H H35 0.517174 0.415696 0.644997 0.080 Uiso calc 1 . .
C C36 0.5340(3) 0.5116(2) 0.7226(3) 0.0562(10) Uani d 1 . .
H H36 0.514611 0.544104 0.671050 0.067 Uiso calc 1 . .
C C37 0.6897(2) 0.69144(18) 0.7182(2) 0.0383(7) Uani d 1 . .
H H37 0.740544 0.699254 0.682678 0.046 Uiso calc 1 . .
N N1 -0.15480(18) 0.54826(14) 0.87812(17) 0.0331(6) Uani d 1 . .
N N2 -0.11921(17) 0.61950(13) 1.05150(17) 0.0297(5) Uani d 1 . .
N N3 0.5601(2) 0.54090(16) 0.8112(2) 0.0442(7) Uani d 1 . .
N N4 0.60638(18) 0.60729(14) 0.98712(19) 0.0373(6) Uani d 1 . .
O O1 -0.07848(14) 0.68556(12) 0.74743(15) 0.0357(5) Uani d 1 . .
O O2 0.02038(14) 0.67557(11) 0.88713(14) 0.0344(5) Uani d 1 . .
O O3 0.36871(17) 0.68538(13) 0.89355(18) 0.0508(6) Uani d 1 . .
O O4 0.41925(16) 0.68948(15) 0.7506(2) 0.0563(7) Uani d 1 . .
O O5 0.24904(15) 0.27632(11) 0.50414(15) 0.0375(5) Uani d 1 . .
O O6 0.11702(15) 0.29771(12) 0.56125(16) 0.0390(5) Uani d 1 . .
O O7 0.20617(16) 0.62719(11) 0.45336(15) 0.0404(5) Uani d 1 . .
O O8 0.60713(17) 0.68812(15) 0.67644(17) 0.0531(6) Uani d 1 . .
O O9 0.71322(14) 0.68498(12) 0.80885(14) 0.0348(5) Uani d 1 . .
H H2A 0.461(9) 0.816(6) 1.0786(15) 0.052 Uiso d 0.3 A 1
H H2B 0.419(9) 0.768(3) 0.993(7) 0.052 Uiso d 0.3 B 1
H H2C 0.458(9) 0.8592(19) 1.027(7) 0.052 Uiso d 0.3 C 2
H H2D 0.451(10) 0.779(4) 1.064(5) 0.052 Uiso d 0.3 D 2
H H2F 0.486(5) 0.844(4) 1.003(5) 0.052 Uiso d 0.4 E 3
H H2E 0.400(5) 0.790(4) 0.972(4) 0.052 Uiso d 0.4 F 3
O O1W 0.57509(16) 0.78436(13) 0.9041(2) 0.0489(6) Uani d 1 . .
H H1A 0.6321(16) 0.790(2) 0.941(2) 0.073 Uiso d 1 . .
H H1B 0.534(2) 0.795(2) 0.943(2) 0.073 Uiso d 1 . .
O O2W 0.4422(2) 0.8117(2) 1.0163(2) 0.0710(9) Uani d 1 . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Cd Cd -0.8075 1.2024 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O9 Cd1 O6 1_455 2_556 100.04(8) y
O9 Cd1 O2 1_455 . 139.57(7) y
O6 Cd1 O2 2_556 . 86.14(7) y
O9 Cd1 N1 1_455 . 85.95(8) y
O6 Cd1 N1 2_556 . 172.97(8) y
O2 Cd1 N1 . . 91.66(8) y
O9 Cd1 N2 1_455 . 121.75(8) y
O6 Cd1 N2 2_556 . 102.09(8) y
O2 Cd1 N2 . . 95.21(8) y
N1 Cd1 N2 . . 71.43(8) y
O9 Cd1 O1 1_455 . 83.72(7) y
O6 Cd1 O1 2_556 . 96.14(7) y
O2 Cd1 O1 . . 55.85(7) y
N1 Cd1 O1 . . 88.12(8) y
N2 Cd1 O1 . . 144.65(7) y
O9 Cd1 C1 1_455 . 110.77(8) ?
O6 Cd1 C1 2_556 . 91.14(8) ?
O2 Cd1 C1 . . 28.80(8) ?
N1 Cd1 C1 . . 90.13(8) ?
N2 Cd1 C1 . . 121.79(8) ?
O1 Cd1 C1 . . 27.05(8) ?
O4 Cd2 O1W . . 96.27(9) y
O4 Cd2 O9 . . 130.07(9) y
O1W Cd2 O9 . . 85.86(8) y
O4 Cd2 N3 . . 95.78(10) y
O1W Cd2 N3 . . 165.17(10) y
O9 Cd2 N3 . . 92.97(8) y
O4 Cd2 N4 . . 133.91(9) y
O1W Cd2 N4 . . 93.74(9) y
O9 Cd2 N4 . . 95.41(8) y
N3 Cd2 N4 . . 71.63(10) y
O4 Cd2 O8 . . 77.59(9) y
O1W Cd2 O8 . . 103.19(9) y
O9 Cd2 O8 . . 53.72(7) y
N3 Cd2 O8 . . 87.84(9) y
N4 Cd2 O8 . . 142.58(8) y
O4 Cd2 C37 . . 102.90(10) ?
O1W Cd2 C37 . . 95.29(9) ?
O9 Cd2 C37 . . 27.87(8) ?
N3 Cd2 C37 . . 90.42(9) ?
N4 Cd2 C37 . . 120.80(9) ?
O8 Cd2 C37 . . 25.84(8) ?
O1 C1 O2 . . 124.3(3) ?
O1 C1 C2 . . 115.8(3) ?
O2 C1 C2 . . 120.0(3) ?
O1 C1 Cd1 . . 67.13(15) ?
O2 C1 Cd1 . . 57.14(13) ?
C2 C1 Cd1 . . 177.1(2) ?
C7 C2 C3 . . 121.0(3) ?
C7 C2 C1 . . 116.4(3) ?
C3 C2 C1 . . 122.6(3) ?
C4 C3 C2 . . 122.6(3) ?
C4 C3 H3 . . 118.7 ?
C2 C3 H3 . . 118.7 ?
C5 C4 C3 . . 115.6(3) ?
C5 C4 C9 . . 120.7(3) ?
C3 C4 C9 . . 123.7(3) ?
C4 C5 C6 . . 122.7(3) ?
C4 C5 H5 . . 118.6 ?
C6 C5 H5 . . 118.6 ?
C7 C6 C5 . . 120.6(3) ?
C7 C6 C8 . . 118.5(3) ?
C5 C6 C8 . . 120.9(3) ?
C2 C7 C6 . . 117.5(3) ?
C2 C7 H7 . . 121.2 ?
C6 C7 H7 . . 121.2 ?
O4 C8 O3 . . 126.9(3) ?
O4 C8 C6 . . 112.0(3) ?
O3 C8 C6 . . 121.0(3) ?
O7 C9 C4 . . 111.9(2) ?
O7 C9 H9A . . 109.2 ?
C4 C9 H9A . . 109.2 ?
O7 C9 H9B . . 109.2 ?
C4 C9 H9B . . 109.2 ?
H9A C9 H9B . . 107.9 ?
C11 C10 C15 . . 118.8(3) ?
C11 C10 O7 . . 124.7(3) ?
C15 C10 O7 . . 116.4(3) ?
C10 C11 C12 . . 119.6(3) ?
C10 C11 H11 . . 120.2 ?
C12 C11 H11 . . 120.2 ?
C13 C12 C11 . . 122.7(3) ?
C13 C12 H12 . . 118.7 ?
C11 C12 H12 . . 118.7 ?
C12 C13 C14 . . 116.9(3) ?
C12 C13 C16 . . 119.5(3) ?
C14 C13 C16 . . 123.6(3) ?
C13 C14 C15 . . 121.5(3) ?
C13 C14 H14 . . 119.2 ?
C15 C14 H14 . . 119.2 ?
C10 C15 C14 . . 120.4(3) ?
C10 C15 H15 . . 119.8 ?
C14 C15 H15 . . 119.8 ?
O5 C16 O6 . . 121.6(3) ?
O5 C16 C13 . . 120.9(3) ?
O6 C16 C13 . . 117.5(3) ?
N2 C17 C18 . . 124.7(3) ?
N2 C17 H17 . . 117.7 ?
C18 C17 H17 . . 117.7 ?
C19 C18 C17 . . 117.3(3) ?
C19 C18 H18 . . 121.3 ?
C17 C18 H18 . . 121.3 ?
C18 C19 C20 . . 118.7(3) ?
C18 C19 H19 . . 120.7 ?
C20 C19 H19 . . 120.7 ?
C21 C20 C19 . . 120.7(3) ?
C21 C20 H20 . . 119.6 ?
C19 C20 H20 . . 119.6 ?
N2 C21 C20 . . 120.6(3) ?
N2 C21 C22 . . 115.6(3) ?
C20 C21 C22 . . 123.8(3) ?
N1 C22 C23 . . 120.4(3) ?
N1 C22 C21 . . 118.7(2) ?
C23 C22 C21 . . 121.0(3) ?
C22 C23 C24 . . 118.1(3) ?
C22 C23 H23 . . 120.9 ?
C24 C23 H23 . . 120.9 ?
C25 C24 C23 . . 121.5(3) ?
C25 C24 H24 . . 119.2 ?
C23 C24 H24 . . 119.2 ?
C26 C25 C24 . . 116.6(3) ?
C26 C25 H25 . . 121.7 ?
C24 C25 H25 . . 121.7 ?
N1 C26 C25 . . 122.7(3) ?
N1 C26 H26 . . 118.6 ?
C25 C26 H26 . . 118.6 ?
N4 C27 C28 . . 124.2(3) ?
N4 C27 H27 . . 117.9 ?
C28 C27 H27 . . 117.9 ?
C29 C28 C27 . . 117.8(4) ?
C29 C28 H28 . . 121.1 ?
C27 C28 H28 . . 121.1 ?
C28 C29 C30 . . 118.3(3) ?
C28 C29 H29 . . 120.8 ?
C30 C29 H29 . . 120.8 ?
C29 C30 C31 . . 121.5(3) ?
C29 C30 H30 . . 119.2 ?
C31 C30 H30 . . 119.2 ?
N4 C31 C30 . . 119.7(3) ?
N4 C31 C32 . . 116.3(3) ?
C30 C31 C32 . . 124.0(3) ?
N3 C32 C33 . . 119.8(3) ?
N3 C32 C31 . . 118.4(3) ?
C33 C32 C31 . . 121.9(3) ?
C32 C33 C34 . . 118.4(4) ?
C32 C33 H33 . . 120.8 ?
C34 C33 H33 . . 120.8 ?
C35 C34 C33 . . 121.7(4) ?
C35 C34 H34 . . 119.2 ?
C33 C34 H34 . . 119.2 ?
C36 C35 C34 . . 117.1(4) ?
C36 C35 H35 . . 121.4 ?
C34 C35 H35 . . 121.4 ?
N3 C36 C35 . . 121.8(4) ?
N3 C36 H36 . . 119.1 ?
C35 C36 H36 . . 119.1 ?
O8 C37 O9 . . 123.9(3) ?
O8 C37 Cd2 . . 68.42(18) ?
O9 C37 Cd2 . . 55.51(14) ?
O8 C37 H37 . . 118.0 ?
O9 C37 H37 . . 118.0 ?
Cd2 C37 H37 . . 173.5 ?
C22 N1 C26 . . 120.6(3) ?
C22 N1 Cd1 . . 115.99(19) ?
C26 N1 Cd1 . . 123.3(2) ?
C21 N2 C17 . . 117.9(3) ?
C21 N2 Cd1 . . 117.16(19) ?
C17 N2 Cd1 . . 124.32(19) ?
C32 N3 C36 . . 121.3(3) ?
C32 N3 Cd2 . . 116.8(2) ?
C36 N3 Cd2 . . 122.0(2) ?
C31 N4 C27 . . 118.3(3) ?
C31 N4 Cd2 . . 116.9(2) ?
C27 N4 Cd2 . . 124.7(2) ?
C1 O1 Cd1 . . 85.82(17) ?
C1 O2 Cd1 . . 94.05(16) ?
C8 O4 Cd2 . . 107.4(2) ?
C16 O6 Cd1 . 2_546 108.45(19) ?
C10 O7 C9 . . 117.2(2) ?
C37 O8 Cd2 . . 85.7(2) ?
C37 O9 Cd1 . 1_655 130.69(18) ?
C37 O9 Cd2 . . 96.62(17) ?
Cd1 O9 Cd2 1_655 . 132.32(9) ?
Cd2 O1W H1A . . 112(3) ?
Cd2 O1W H1B . . 115(3) ?
H1A O1W H1B . . 102(4) ?
H2A O2W H2B . . 119(2) ?
H2C O2W H2D . . 120(2) ?
H2F O2W H2E . . 123(2) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cd1 O9 1_455 2.232(2) y
Cd1 O6 2_556 2.240(2) y
Cd1 O2 . 2.280(2) y
Cd1 N1 . 2.367(2) y
Cd1 N2 . 2.394(2) y
Cd1 O1 . 2.502(2) y
Cd1 C1 . 2.708(3) ?
Cd2 O4 . 2.161(2) y
Cd2 O1W . 2.276(2) y
Cd2 O9 . 2.2880(19) y
Cd2 N3 . 2.350(3) y
Cd2 N4 . 2.401(3) y
Cd2 O8 . 2.571(2) y
Cd2 C37 . 2.757(3) ?
C1 O1 . 1.235(3) ?
C1 O2 . 1.308(4) ?
C1 C2 . 1.488(4) ?
C2 C7 . 1.365(4) ?
C2 C3 . 1.447(4) ?
C3 C4 . 1.368(4) ?
C3 H3 . 0.9500 ?
C4 C5 . 1.365(4) ?
C4 C9 . 1.565(4) ?
C5 C6 . 1.455(4) ?
C5 H5 . 0.9500 ?
C6 C7 . 1.366(4) ?
C6 C8 . 1.472(4) ?
C7 H7 . 0.9500 ?
C8 O4 . 1.261(4) ?
C8 O3 . 1.293(4) ?
C9 O7 . 1.421(4) ?
C9 H9A . 0.9900 ?
C9 H9B . 0.9900 ?
C10 C11 . 1.365(4) ?
C10 C15 . 1.365(4) ?
C10 O7 . 1.373(4) ?
C11 C12 . 1.384(4) ?
C11 H11 . 0.9500 ?
C12 C13 . 1.360(4) ?
C12 H12 . 0.9500 ?
C13 C14 . 1.367(4) ?
C13 C16 . 1.498(4) ?
C14 C15 . 1.387(4) ?
C14 H14 . 0.9500 ?
C15 H15 . 0.9500 ?
C16 O5 . 1.238(4) ?
C16 O6 . 1.245(4) ?
C17 N2 . 1.375(4) ?
C17 C18 . 1.413(4) ?
C17 H17 . 0.9500 ?
C18 C19 . 1.387(5) ?
C18 H18 . 0.9500 ?
C19 C20 . 1.422(4) ?
C19 H19 . 0.9500 ?
C20 C21 . 1.419(4) ?
C20 H20 . 0.9500 ?
C21 N2 . 1.353(4) ?
C21 C22 . 1.536(4) ?
C22 N1 . 1.371(4) ?
C22 C23 . 1.401(4) ?
C23 C24 . 1.421(4) ?
C23 H23 . 0.9500 ?
C24 C25 . 1.412(5) ?
C24 H24 . 0.9500 ?
C25 C26 . 1.387(4) ?
C25 H25 . 0.9500 ?
C26 N1 . 1.373(4) ?
C26 H26 . 0.9500 ?
C27 N4 . 1.372(4) ?
C27 C28 . 1.416(5) ?
C27 H27 . 0.9500 ?
C28 C29 . 1.373(5) ?
C28 H28 . 0.9500 ?
C29 C30 . 1.415(5) ?
C29 H29 . 0.9500 ?
C30 C31 . 1.419(5) ?
C30 H30 . 0.9500 ?
C31 N4 . 1.350(4) ?
C31 C32 . 1.533(5) ?
C32 N3 . 1.370(4) ?
C32 C33 . 1.400(5) ?
C33 C34 . 1.416(6) ?
C33 H33 . 0.9500 ?
C34 C35 . 1.399(6) ?
C34 H34 . 0.9500 ?
C35 C36 . 1.391(6) ?
C35 H35 . 0.9500 ?
C36 N3 . 1.373(5) ?
C36 H36 . 0.9500 ?
C37 O8 . 1.205(4) ?
C37 O9 . 1.298(4) ?
C37 H37 . 0.9500 ?
O1W H1A . 0.884(10) ?
O1W H1B . 0.887(10) ?
O2W H2A . 0.896(10) ?
O2W H2B . 0.897(10) ?
O2W H2C . 0.893(11) ?
O2W H2D . 0.895(10) ?
O2W H2F . 0.887(10) ?
O2W H2E . 0.885(10) ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
C9 H9B O2 4_575 0.99 2.55 3.300(4) 132.2 yes
C17 H17 O1 4_576 0.95 2.49 3.256(4) 137.2 yes
C18 H18 O6 3_567 0.95 2.64 3.525(4) 155.2 yes
C20 H20 O2 3_567 0.95 2.53 3.447(4) 163.2 yes
C23 H23 O2 3_567 0.95 2.30 3.190(4) 156.1 yes
C25 H25 O7 3_566 0.95 2.58 3.515(4) 166.6 yes
C27 H27 O8 4_576 0.95 2.61 3.440(4) 146.8 yes
C30 H30 O3 3_667 0.95 2.39 3.286(4) 157.1 yes
C37 H37 O1 1_655 0.95 2.55 3.182(4) 124.5 yes
O2W H2A O4 4_576 0.896(10) 2.64(6) 3.445(4) 150(11) yes
O2W H2A O8 4_576 0.896(10) 2.28(10) 2.971(4) 134(11) yes
O2W H2B O3 . 0.897(10) 2.10(4) 2.960(4) 160(9) yes
O1W H1A O5 2_656 0.884(10) 1.728(17) 2.583(3) 162(4) yes
O1W H1B O2W . 0.887(10) 1.810(12) 2.695(4) 176(4) 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_site_symmetry_4
_geom_torsion
O1 C1 C2 C7 . 175.6(3)
O2 C1 C2 C7 . -5.3(4)
O1 C1 C2 C3 . -5.8(4)
O2 C1 C2 C3 . 173.3(3)
C7 C2 C3 C4 . 0.8(4)
C1 C2 C3 C4 . -177.8(3)
C2 C3 C4 C5 . -1.6(4)
C2 C3 C4 C9 . 175.6(3)
C3 C4 C5 C6 . 0.9(4)
C9 C4 C5 C6 . -176.3(3)
C4 C5 C6 C7 . 0.5(5)
C4 C5 C6 C8 . 178.7(3)
C3 C2 C7 C6 . 0.7(4)
C1 C2 C7 C6 . 179.4(3)
C5 C6 C7 C2 . -1.3(4)
C8 C6 C7 C2 . -179.6(3)
C7 C6 C8 O4 . -179.4(3)
C5 C6 C8 O4 . 2.4(4)
C7 C6 C8 O3 . 1.6(4)
C5 C6 C8 O3 . -176.6(3)
C5 C4 C9 O7 . 39.6(4)
C3 C4 C9 O7 . -137.3(3)
C15 C10 C11 C12 . -2.6(5)
O7 C10 C11 C12 . 175.1(3)
C10 C11 C12 C13 . 0.2(5)
C11 C12 C13 C14 . 1.8(5)
C11 C12 C13 C16 . -177.8(3)
C12 C13 C14 C15 . -1.4(5)
C16 C13 C14 C15 . 178.1(3)
C11 C10 C15 C14 . 2.9(5)
O7 C10 C15 C14 . -174.9(3)
C13 C14 C15 C10 . -0.9(5)
C12 C13 C16 O5 . 176.2(3)
C14 C13 C16 O5 . -3.3(5)
C12 C13 C16 O6 . -3.7(4)
C14 C13 C16 O6 . 176.8(3)
N2 C17 C18 C19 . 1.9(5)
C17 C18 C19 C20 . -2.4(5)
C18 C19 C20 C21 . 1.3(5)
C19 C20 C21 N2 . 0.6(5)
C19 C20 C21 C22 . -178.2(3)
N2 C21 C22 N1 . 4.1(4)
C20 C21 C22 N1 . -177.0(3)
N2 C21 C22 C23 . -175.6(3)
C20 C21 C22 C23 . 3.2(4)
N1 C22 C23 C24 . -1.0(4)
C21 C22 C23 C24 . 178.7(3)
C22 C23 C24 C25 . 0.2(5)
C23 C24 C25 C26 . 0.9(5)
C24 C25 C26 N1 . -1.1(5)
N4 C27 C28 C29 . -0.2(5)
C27 C28 C29 C30 . -0.4(5)
C28 C29 C30 C31 . 0.3(5)
C29 C30 C31 N4 . 0.3(5)
C29 C30 C31 C32 . -179.4(3)
N4 C31 C32 N3 . 2.3(4)
C30 C31 C32 N3 . -178.0(3)
N4 C31 C32 C33 . -177.4(3)
C30 C31 C32 C33 . 2.3(5)
N3 C32 C33 C34 . -0.2(5)
C31 C32 C33 C34 . 179.6(3)
C32 C33 C34 C35 . 0.2(6)
C33 C34 C35 C36 . -0.1(6)
C34 C35 C36 N3 . 0.1(6)
C23 C22 N1 C26 . 0.7(4)
C21 C22 N1 C26 . -179.0(3)
C23 C22 N1 Cd1 . -175.7(2)
C21 C22 N1 Cd1 . 4.5(3)
C25 C26 N1 C22 . 0.4(5)
C25 C26 N1 Cd1 . 176.6(2)
C20 C21 N2 C17 . -1.2(4)
C22 C21 N2 C17 . 177.7(2)
C20 C21 N2 Cd1 . 170.5(2)
C22 C21 N2 Cd1 . -10.6(3)
C18 C17 N2 C21 . 0.0(4)
C18 C17 N2 Cd1 . -171.1(2)
C33 C32 N3 C36 . 0.2(5)
C31 C32 N3 C36 . -179.6(3)
C33 C32 N3 Cd2 . 180.0(2)
C31 C32 N3 Cd2 . 0.2(3)
C35 C36 N3 C32 . -0.1(5)
C35 C36 N3 Cd2 . -179.9(3)
C30 C31 N4 C27 . -0.8(4)
C32 C31 N4 C27 . 178.9(3)
C30 C31 N4 Cd2 . 176.7(2)
C32 C31 N4 Cd2 . -3.6(3)
C28 C27 N4 C31 . 0.7(5)
C28 C27 N4 Cd2 . -176.5(2)
O2 C1 O1 Cd1 . 1.2(3)
C2 C1 O1 Cd1 . -179.8(2)
O1 C1 O2 Cd1 . -1.3(3)
C2 C1 O2 Cd1 . 179.7(2)
O3 C8 O4 Cd2 . 9.6(4)
C6 C8 O4 Cd2 . -169.2(2)
O5 C16 O6 Cd1 2_546 10.6(3)
C13 C16 O6 Cd1 2_546 -169.5(2)
C11 C10 O7 C9 . 10.6(5)
C15 C10 O7 C9 . -171.6(3)
C4 C9 O7 C10 . 64.3(3)
O9 C37 O8 Cd2 . 0.3(3)
O8 C37 O9 Cd1 1_655 173.3(2)
Cd2 C37 O9 Cd1 1_655 173.6(3)
O8 C37 O9 Cd2 . -0.3(4)

_cod_database_fobs_code 2021813
