#------------------------------------------------------------------------------
#$Date: 2019-11-17 12:23:40 +0200 (Sun, 17 Nov 2019) $
#$Revision: 229851 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/58/7045846.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_7045846
loop_
_publ_author_name
'Lynes, Amy D.'
'Hawes, Chris S.'
'Byrne, Kevin'
'Schmitt, Wolfgang'
'Gunnlaugsson, Thorfinnur'
_publ_section_title
;
 Coordination chemistry of flexible benzene-1,3,5-tricarboxamide derived
 carboxylates; notable structural resilience and vaguely familiar packing
 motifs.
;
_journal_issue                   15
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5259
_journal_page_last               5268
_journal_paper_doi               10.1039/C8DT00439K
_journal_volume                  47
_journal_year                    2018
_chemical_formula_moiety         'C33 H37 Cd3 N7 O22, 5(H2 O)'
_chemical_formula_sum            'C33 H47 Cd3 N7 O27'
_chemical_formula_weight         1310.97
_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'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2017-12-12
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_audit_update_record
;
2017-12-21 deposited with the CCDC.
2018-03-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 109.6750(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.0689(6)
_cell_length_b                   22.3544(9)
_cell_length_c                   14.3047(6)
_cell_measurement_reflns_used    9928
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      33.18
_cell_measurement_theta_min      2.49
_cell_volume                     4537.3(3)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100.01
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0325
_diffrn_reflns_av_unetI/netI     0.0148
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            132473
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.500
_diffrn_reflns_theta_min         1.435
_diffrn_source                   'sealed tube'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.495
_exptl_absorpt_correction_T_max  0.7465
_exptl_absorpt_correction_T_min  0.6286
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0693 before and 0.0503 after correction. The Ratio of minimum to maximum transmission is 0.8421. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.919
_exptl_crystal_description       plate
_exptl_crystal_F_000             2616
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.618
_refine_diff_density_min         -1.023
_refine_diff_density_rms         0.115
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.115
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     675
_refine_ls_number_reflns         11504
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.126
_refine_ls_R_factor_all          0.0382
_refine_ls_R_factor_gt           0.0322
_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)+(0.0330P)²+15.0890P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0807
_refine_ls_wR_factor_ref         0.0852
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10328
_reflns_number_total             11504
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8dt00439k2.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 7045845--7045847.cif.'
_cod_database_code               7045846
_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_max   0.929
_shelx_estimated_absorpt_t_min   0.586
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Restrained distances
 H22A-O7
 1.9 with sigma of 0.02
 H22B-O28
 1.9 with sigma of 0.02
 H29C-O28
 2.25 with sigma of 0.02
 H26D-O24
 2 with sigma of 0.02
 H23B-O3
 2.131 with sigma of 0.001
 H23A-O12_$1
 2 with sigma of 0.001
 H21B-O4_$1
 1.88 with sigma of 0.01
 H21A-O19_$4
 1.88 with sigma of 0.01
 H27A-O25
 2 with sigma of 0.02
 H25A-O13_$2
 1.981 with sigma of 0.001
 H25B-O23
 3.141 with sigma of 0.001
 H20A_$3-H25B
 2.15 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(O24) \\sim Ueq, Uanis(O27) \\sim Ueq, Uanis(O23) \\sim Ueq: with sigma of
0.05 and sigma for terminal atoms of 0.05
4. Others
 Fixed Sof: O24(0.75) H24A(0.75) H24B(0.75) O25(0.25) H25A(0.25) H25B(0.25)
 O26(0.6667) H26C(0.6667) H26D(0.6667) O27(0.33333) H27A(0.33333) H27B(0.33333)
5.a Free rotating group:
 O29(H29C,H29D), O23(H23A,H23B), O24(H24A,H24B), O25(H25A,H25B), O26(H26C,
 H26D), O27(H27A,H27B), O28(H28A,H28B)
5.b Rotating group:
 O20(H20A,H20B), O21(H21A,H21B), O22(H22A,H22B)
5.c Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C11(H11A,H11B), C14(H14A,H14B), C17(H17A,H17B), C26(H26A,H26B),
 C29(H29A,H29B)
5.d Aromatic/amide H refined with riding coordinates:
 N1(H1), N2(H2), N3(H3), N4(H4), N5(H5), N6(H6), C5(H5A), C7(H7), C9(H9),
 C20(H20), C22(H22), C24(H24), C31(H31)
5.e Idealised Me refined as rotating group:
 C32(H32A,H32B,H32C), C33(H33A,H33B,H33C)
;
_olex2_submission_special_instructions 'No special instructions were received'
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
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd -0.04738(2) 0.84032(2) 0.09376(2) 0.01541(5) Uani 1 1 d . . . . .
Cd2 Cd 0.28237(2) 0.41568(2) 0.55586(2) 0.01645(5) Uani 1 1 d . . . . .
Cd3 Cd 0.70807(2) 0.74781(2) 0.99413(2) 0.01714(5) Uani 1 1 d . . . . .
O1 O -0.14188(16) 0.77947(10) -0.01913(17) 0.0212(4) Uani 1 1 d . . . . .
O2 O -0.17685(16) 0.68454(10) -0.04755(17) 0.0218(4) Uani 1 1 d . . . . .
O3 O 0.0982(2) 0.67395(12) 0.06422(19) 0.0423(7) Uani 1 1 d D . . . .
O4 O 0.10677(18) 0.39728(10) -0.18610(17) 0.0251(5) Uani 1 1 d D . . . .
O5 O 0.20123(15) 0.45218(11) -0.34397(16) 0.0212(4) Uani 1 1 d . . . . .
O6 O 0.11007(17) 0.41744(11) -0.48767(17) 0.0232(5) Uani 1 1 d . . . . .
O7 O 0.21099(16) 0.49460(10) 0.25669(16) 0.0206(4) Uani 1 1 d D . . . .
O8 O 0.11606(15) 0.36904(10) 0.29353(16) 0.0190(4) Uani 1 1 d . . . . .
O9 O 0.24067(16) 0.35114(9) 0.42689(15) 0.0183(4) Uani 1 1 d . . . . .
O10 O 0.45084(16) 0.42012(10) 0.53986(16) 0.0207(4) Uani 1 1 d . . . . .
O11 O 0.41181(16) 0.45417(11) 0.66676(17) 0.0237(5) Uani 1 1 d . . . . .
O12 O 0.60633(19) 0.40681(11) 0.81987(19) 0.0305(5) Uani 1 1 d D . . . .
O13 O 0.6675(3) 0.35718(13) 1.1699(2) 0.0491(8) Uani 1 1 d D . . . .
O14 O 0.91222(15) 0.39459(10) 1.32316(17) 0.0199(4) Uani 1 1 d . . . . .
O15 O 0.90998(17) 0.33609(11) 1.44713(19) 0.0273(5) Uani 1 1 d . . . . .
O16 O 0.62649(18) 0.66397(10) 1.02271(17) 0.0243(5) Uani 1 1 d . . . . .
O17 O 0.62638(18) 0.76609(10) 1.32579(17) 0.0241(5) Uani 1 1 d . . . . .
O18 O 0.67297(17) 0.67258(11) 1.35658(16) 0.0242(5) Uani 1 1 d . . . . .
O19 O -0.01447(19) 0.75494(11) 0.1934(2) 0.0322(6) Uani 1 1 d D . . . .
O20 O 0.57554(17) 0.79351(11) 1.00586(19) 0.0260(5) Uani 1 1 d . . . . .
H20A H 0.5208 0.7801 0.9579 0.039 Uiso 1 1 d DGR . . . .
H20B H 0.5767 0.8346 0.9981 0.039 Uiso 1 1 d GR . . . .
O21 O 0.80094(17) 0.72016(10) 1.15541(17) 0.0240(5) Uani 1 1 d . . . . .
H21A H 0.8569 0.7423 1.1795 0.036 Uiso 1 1 d DGR . . . .
H21B H 0.8195 0.6800 1.1596 0.036 Uiso 1 1 d DGR . . . .
O22 O 0.25971(17) 0.50146(10) 0.46085(17) 0.0232(5) Uani 1 1 d . . . . .
H22A H 0.2457 0.4939 0.3908 0.035 Uiso 1 1 d DGR . . . .
H22B H 0.3135 0.5281 0.4782 0.035 Uiso 1 1 d DGR . . . .
N1 N -0.00951(19) 0.66351(12) -0.0889(2) 0.0208(5) Uani 1 1 d . . . . .
H1 H -0.0342 0.6406 -0.1413 0.025 Uiso 1 1 calc R . . . .
N2 N 0.05480(18) 0.48040(12) -0.27951(18) 0.0178(5) Uani 1 1 d . . . . .
H2 H 0.0436 0.5191 -0.2802 0.021 Uiso 1 1 calc R . . . .
N3 N 0.22877(18) 0.40707(11) 0.18588(18) 0.0161(5) Uani 1 1 d . . . . .
H3 H 0.2209 0.3872 0.1306 0.019 Uiso 1 1 calc R . . . .
N4 N 0.58346(19) 0.50114(13) 0.76303(19) 0.0225(6) Uani 1 1 d . . . . .
H4 H 0.5830 0.5397 0.7754 0.027 Uiso 1 1 calc R . . . .
N5 N 0.72888(18) 0.42988(12) 1.2820(2) 0.0204(5) Uani 1 1 d . . . . .
H5 H 0.7350 0.4686 1.2932 0.024 Uiso 1 1 calc R . . . .
N6 N 0.59093(19) 0.63901(12) 1.16048(19) 0.0191(5) Uani 1 1 d . . . . .
H6 H 0.5842 0.6094 1.1981 0.023 Uiso 1 1 calc R . . . .
N7 N 0.1190(2) 0.71079(15) 0.2943(2) 0.0319(7) Uani 1 1 d . . . . .
C1 C -0.1254(2) 0.72812(14) -0.0472(2) 0.0171(5) Uani 1 1 d . . . . .
C2 C -0.0440(2) 0.72372(14) -0.0876(2) 0.0208(6) Uani 1 1 d . . . . .
H2A H -0.0650 0.7398 -0.1561 0.025 Uiso 1 1 calc R . . . .
H2B H 0.0085 0.7491 -0.0465 0.025 Uiso 1 1 calc R . . . .
C3 C 0.0605(3) 0.64280(15) -0.0097(2) 0.0246(7) Uani 1 1 d . . . . .
C4 C 0.0904(2) 0.57929(13) -0.0144(2) 0.0183(6) Uani 1 1 d . . . . .
C5 C 0.0771(2) 0.54849(13) -0.1028(2) 0.0175(5) Uani 1 1 d . . . . .
H5A H 0.0487 0.5679 -0.1648 0.021 Uiso 1 1 calc R . . . .
C6 C 0.1057(2) 0.48880(13) -0.0996(2) 0.0149(5) Uani 1 1 d . . . . .
C7 C 0.1466(2) 0.46035(13) -0.0082(2) 0.0153(5) Uani 1 1 d . . . . .
H7 H 0.1659 0.4198 -0.0061 0.018 Uiso 1 1 calc R . . . .
C8 C 0.1592(2) 0.49130(13) 0.0800(2) 0.0148(5) Uani 1 1 d . . . . .
C9 C 0.1316(2) 0.55081(14) 0.0761(2) 0.0178(6) Uani 1 1 d . . . . .
H9 H 0.1411 0.5722 0.1361 0.021 Uiso 1 1 calc R . . . .
C10 C 0.0904(2) 0.45171(13) -0.1919(2) 0.0168(5) Uani 1 1 d . . . . .
C11 C 0.0348(2) 0.44859(14) -0.3725(2) 0.0183(6) Uani 1 1 d . . . . .
H11A H -0.0126 0.4714 -0.4255 0.022 Uiso 1 1 calc R . . . .
H11B H 0.0069 0.4092 -0.3667 0.022 Uiso 1 1 calc R . . . .
C12 C 0.1216(2) 0.43886(13) -0.4024(2) 0.0169(5) Uani 1 1 d . . . . .
C13 C 0.2015(2) 0.46433(13) 0.1819(2) 0.0150(5) Uani 1 1 d . . . . .
C14 C 0.2711(2) 0.37793(13) 0.2806(2) 0.0160(5) Uani 1 1 d . . . . .
H14A H 0.3233 0.4032 0.3225 0.019 Uiso 1 1 calc R . . . .
H14B H 0.2986 0.3394 0.2696 0.019 Uiso 1 1 calc R . . . .
C15 C 0.2034(2) 0.36590(12) 0.3364(2) 0.0146(5) Uani 1 1 d . . . . .
C16 C 0.4694(2) 0.44866(14) 0.6208(2) 0.0187(6) Uani 1 1 d . . . . .
C17 C 0.5649(2) 0.47924(15) 0.6629(2) 0.0222(6) Uani 1 1 d . . . . .
H17A H 0.6149 0.4505 0.6628 0.027 Uiso 1 1 calc R . . . .
H17B H 0.5674 0.5132 0.6194 0.027 Uiso 1 1 calc R . . . .
C18 C 0.6013(2) 0.46087(15) 0.8357(2) 0.0220(6) Uani 1 1 d . . . . .
C19 C 0.6160(2) 0.48346(14) 0.9393(2) 0.0187(6) Uani 1 1 d . . . . .
C20 C 0.6079(2) 0.54362(14) 0.9611(2) 0.0177(6) Uani 1 1 d . . . . .
H20 H 0.5933 0.5728 0.9099 0.021 Uiso 1 1 calc R . . . .
C21 C 0.62148(19) 0.56067(14) 1.0590(2) 0.0158(5) Uani 1 1 d . . . . .
C22 C 0.6442(2) 0.51799(13) 1.1339(2) 0.0166(5) Uani 1 1 d . . . . .
H22 H 0.6530 0.5296 1.2004 0.020 Uiso 1 1 calc R . . . .
C23 C 0.6542(2) 0.45806(14) 1.1117(2) 0.0186(6) Uani 1 1 d . . . . .
C24 C 0.6388(2) 0.44099(14) 1.0140(2) 0.0197(6) Uani 1 1 d . . . . .
H24 H 0.6439 0.4001 0.9985 0.024 Uiso 1 1 calc R . . . .
C25 C 0.6830(2) 0.41066(14) 1.1906(3) 0.0233(6) Uani 1 1 d . . . . .
C26 C 0.7690(2) 0.38891(16) 1.3637(3) 0.0240(6) Uani 1 1 d . . . . .
H26A H 0.7305 0.3520 1.3516 0.029 Uiso 1 1 calc R . . . .
H26B H 0.7661 0.4074 1.4255 0.029 Uiso 1 1 calc R . . . .
C27 C 0.8707(2) 0.37229(13) 1.3784(2) 0.0187(6) Uani 1 1 d . . . . .
C28 C 0.6132(2) 0.62577(14) 1.0798(2) 0.0173(5) Uani 1 1 d . . . . .
C29 C 0.5773(2) 0.69970(14) 1.1893(2) 0.0214(6) Uani 1 1 d . . . . .
H29A H 0.5092 0.7065 1.1754 0.026 Uiso 1 1 calc R . . . .
H29B H 0.5986 0.7280 1.1480 0.026 Uiso 1 1 calc R . . . .
C30 C 0.6298(2) 0.71291(14) 1.2977(2) 0.0183(6) Uani 1 1 d . . . . .
C31 C 0.0355(3) 0.71013(17) 0.2257(3) 0.0273(7) Uani 1 1 d . . . . .
H31 H 0.0111 0.6724 0.1984 0.033 Uiso 1 1 calc R . . . .
C32 C 0.1628(3) 0.7672(2) 0.3378(4) 0.0490(12) Uani 1 1 d . . . . .
H32A H 0.1177 0.8000 0.3134 0.074 Uiso 1 1 calc GR . . . .
H32B H 0.2186 0.7746 0.3188 0.074 Uiso 1 1 calc GR . . . .
H32C H 0.1816 0.7649 0.4103 0.074 Uiso 1 1 calc GR . . . .
C33 C 0.1717(3) 0.6550(2) 0.3282(3) 0.0410(9) Uani 1 1 d . . . . .
H33A H 0.1331 0.6209 0.2949 0.062 Uiso 1 1 calc GR . . . .
H33B H 0.1871 0.6511 0.4002 0.062 Uiso 1 1 calc GR . . . .
H33C H 0.2300 0.6558 0.3122 0.062 Uiso 1 1 calc GR . . . .
O29 O 0.5212(2) 0.62583(15) 0.7500(2) 0.0394(6) Uani 1 1 d . . . . .
H29C H 0.4775 0.6222 0.6921 0.059 Uiso 1 1 d DG . . . .
H29D H 0.5345 0.6635 0.7624 0.059 Uiso 1 1 d G . . . .
O23 O 0.2999(3) 0.70099(19) 0.1598(4) 0.0800(14) Uani 1 1 d D U . . .
H23A H 0.3129 0.6643 0.1797 0.120 Uiso 1 1 d DG . . . .
H23B H 0.2404 0.7040 0.1252 0.120 Uiso 1 1 d DG . . . .
O24 O 0.4061(3) 0.74500(18) 0.3630(4) 0.0414(9) Uani 0.75 1 d D U P A 1
H24A H 0.3842 0.7280 0.3051 0.062 Uiso 0.75 1 d G . P A 1
H24B H 0.3980 0.7835 0.3561 0.062 Uiso 0.75 1 d G . P A 1
O25 O 0.4178(8) 0.7590(6) 0.4335(8) 0.050(4) Uani 0.25 1 d D . P B 2
H25A H 0.4084 0.7973 0.4260 0.075 Uiso 0.25 1 d DG . P B 2
H25B H 0.3777 0.7403 0.3836 0.075 Uiso 0.25 1 d DG . P B 2
O26 O 0.3582(5) 0.7107(3) 0.5366(5) 0.0477(15) Uani 0.6667 1 d . . P C 1
H26C H 0.3046 0.7269 0.5332 0.072 Uiso 0.6667 1 d G . P C 1
H26D H 0.3766 0.7253 0.4898 0.072 Uiso 0.6667 1 d DG . P C 1
O27 O 0.3797(14) 0.7070(9) 0.5863(14) 0.078(6) Uani 0.3333 1 d . U P D 2
H27A H 0.4007 0.7375 0.5623 0.118 Uiso 0.3333 1 d DG . P D 2
H27B H 0.4001 0.7089 0.6508 0.118 Uiso 0.3333 1 d G . P D 2
O28 O 0.3970(2) 0.58867(13) 0.5309(2) 0.0382(7) Uani 1 1 d D . . . .
H28A H 0.3762 0.6252 0.5257 0.057 Uiso 1 1 d G . . . .
H28B H 0.4442 0.5865 0.5090 0.057 Uiso 1 1 d G . . . .
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
O1 Cd1 O6 87.63(9) . 2_554
O1 Cd1 O8 110.71(8) . 2
O1 Cd1 O14 158.12(8) . 2_656
O1 Cd1 O15 101.45(8) . 2_656
O1 Cd1 O19 84.01(9) . .
O1 Cd1 C27 129.72(9) . 2_656
O6 Cd1 O8 94.17(8) 2_554 2
O6 Cd1 O14 92.35(8) 2_554 2_656
O6 Cd1 O15 93.87(9) 2_554 2_656
O6 Cd1 O19 168.51(9) 2_554 .
O6 Cd1 C27 93.80(9) 2_554 2_656
O8 Cd1 O14 91.13(8) 2 2_656
O8 Cd1 O15 147.11(8) 2 2_656
O8 Cd1 O19 81.49(9) 2 .
O8 Cd1 C27 119.26(9) 2 2_656
O14 Cd1 O15 56.70(8) 2_656 2_656
O14 Cd1 O19 98.35(9) 2_656 .
O14 Cd1 C27 28.43(8) 2_656 2_656
O15 Cd1 C27 28.28(9) 2_656 2_656
O19 Cd1 O15 95.51(10) . 2_656
O19 Cd1 C27 97.60(9) . 2_656
O5 Cd2 O6 54.56(7) 1_556 1_556
O5 Cd2 O10 139.96(7) 1_556 .
O5 Cd2 C12 27.01(8) 1_556 1_556
O5 Cd2 C16 112.91(8) 1_556 .
O6 Cd2 O10 161.23(7) 1_556 .
O6 Cd2 C12 27.59(8) 1_556 1_556
O6 Cd2 C16 162.70(9) 1_556 .
O9 Cd2 O5 131.99(8) . 1_556
O9 Cd2 O6 79.84(8) . 1_556
O9 Cd2 O10 87.95(7) . .
O9 Cd2 O18 81.24(8) . 3_667
O9 Cd2 O22 95.99(8) . .
O9 Cd2 C12 106.03(9) . 1_556
O9 Cd2 C16 114.73(9) . .
O10 Cd2 C12 164.99(8) . 1_556
O10 Cd2 C16 27.13(8) . .
O11 Cd2 O5 86.65(8) . 1_556
O11 Cd2 O6 140.35(8) . 1_556
O11 Cd2 O9 139.77(8) . .
O11 Cd2 O10 53.71(7) . .
O11 Cd2 O18 85.33(9) . 3_667
O11 Cd2 O22 91.08(9) . .
O11 Cd2 C12 113.50(9) . 1_556
O11 Cd2 C16 26.70(8) . .
O18 Cd2 O5 94.78(8) 3_667 1_556
O18 Cd2 O6 103.94(8) 3_667 1_556
O18 Cd2 O10 88.04(8) 3_667 .
O18 Cd2 C12 99.28(9) 3_667 1_556
O18 Cd2 C16 88.13(9) 3_667 .
O22 Cd2 O5 93.85(8) . 1_556
O22 Cd2 O6 84.45(8) . 1_556
O22 Cd2 O10 82.70(8) . .
O22 Cd2 O18 170.44(8) . 3_667
O22 Cd2 C12 90.27(8) . 1_556
O22 Cd2 C16 84.72(9) . .
C12 Cd2 C16 139.23(9) 1_556 .
O1 Cd3 O2 53.14(7) 1_656 1_656
O1 Cd3 O9 67.93(7) 1_656 2_656
O1 Cd3 O18 72.35(8) 1_656 4_575
O2 Cd3 O9 119.36(7) 1_656 2_656
O2 Cd3 O18 101.09(8) 1_656 4_575
O16 Cd3 O1 142.95(8) . 1_656
O16 Cd3 O2 92.08(8) . 1_656
O16 Cd3 O9 137.42(7) . 2_656
O16 Cd3 O18 134.39(8) . 4_575
O17 Cd3 O1 98.03(8) 4_575 1_656
O17 Cd3 O2 80.97(8) 4_575 1_656
O17 Cd3 O9 123.39(7) 4_575 2_656
O17 Cd3 O16 87.02(8) 4_575 .
O17 Cd3 O18 53.13(8) 4_575 4_575
O17 Cd3 O21 156.39(8) 4_575 .
O18 Cd3 O9 70.66(7) 4_575 2_656
O20 Cd3 O1 136.74(8) . 1_656
O20 Cd3 O2 166.68(9) . 1_656
O20 Cd3 O9 73.07(8) . 2_656
O20 Cd3 O16 79.84(9) . .
O20 Cd3 O17 87.99(9) . 4_575
O20 Cd3 O18 77.79(8) . 4_575
O20 Cd3 O21 106.92(9) . .
O21 Cd3 O1 83.74(8) . 1_656
O21 Cd3 O2 81.43(8) . 1_656
O21 Cd3 O9 79.22(7) . 2_656
O21 Cd3 O16 78.02(8) . .
O21 Cd3 O18 146.78(8) . 4_575
Cd1 O1 Cd3 120.37(9) . 1_454
C1 O1 Cd1 129.7(2) . .
C1 O1 Cd3 92.73(18) . 1_454
C1 O2 Cd3 92.18(18) . 1_454
C12 O5 Cd2 95.19(18) . 1_554
Cd1 O6 Cd2 108.78(9) 2_544 1_554
C12 O6 Cd1 144.9(2) . 2_544
C12 O6 Cd2 88.38(18) . 1_554
C15 O8 Cd1 106.88(18) . 2_545
Cd2 O9 Cd3 104.77(8) . 2_646
C15 O9 Cd2 124.98(18) . .
C15 O9 Cd3 130.20(18) . 2_646
C16 O10 Cd2 82.08(17) . .
C16 O11 Cd2 100.53(18) . .
C27 O14 Cd1 90.45(18) . 2_646
C27 O15 Cd1 90.12(18) . 2_646
C28 O16 Cd3 150.6(2) . .
C30 O17 Cd3 98.02(19) . 4_576
Cd2 O18 Cd3 103.21(8) 3_667 4_576
C30 O18 Cd2 165.2(2) . 3_667
C30 O18 Cd3 86.73(18) . 4_576
C31 O19 Cd1 149.6(3) . .
Cd3 O20 H20A 112.4 . .
Cd3 O20 H20B 112.3 . .
H20A O20 H20B 106.2 . .
Cd3 O21 H21A 112.8 . .
Cd3 O21 H21B 112.5 . .
H21A O21 H21B 105.7 . .
Cd2 O22 H22A 113.7 . .
Cd2 O22 H22B 114.5 . .
H22A O22 H22B 104.2 . .
C2 N1 H1 120.2 . .
C3 N1 H1 120.2 . .
C3 N1 C2 119.6(3) . .
C10 N2 H2 119.5 . .
C10 N2 C11 121.0(3) . .
C11 N2 H2 119.5 . .
C13 N3 H3 119.9 . .
C13 N3 C14 120.2(2) . .
C14 N3 H3 119.9 . .
C17 N4 H4 121.2 . .
C18 N4 H4 121.2 . .
C18 N4 C17 117.6(3) . .
C25 N5 H5 119.1 . .
C25 N5 C26 121.9(3) . .
C26 N5 H5 119.1 . .
C28 N6 H6 118.3 . .
C28 N6 C29 123.4(3) . .
C29 N6 H6 118.3 . .
C31 N7 C32 120.7(3) . .
C31 N7 C33 120.9(3) . .
C32 N7 C33 118.4(4) . .
O1 C1 C2 116.5(3) . .
O2 C1 O1 121.5(3) . .
O2 C1 C2 121.8(3) . .
N1 C2 C1 113.8(3) . .
N1 C2 H2A 108.8 . .
N1 C2 H2B 108.8 . .
C1 C2 H2A 108.8 . .
C1 C2 H2B 108.8 . .
H2A C2 H2B 107.7 . .
O3 C3 N1 122.2(3) . .
O3 C3 C4 121.0(3) . .
N1 C3 C4 116.8(3) . .
C5 C4 C3 123.8(3) . .
C9 C4 C3 116.1(3) . .
C9 C4 C5 120.2(3) . .
C4 C5 H5A 120.2 . .
C4 C5 C6 119.6(3) . .
C6 C5 H5A 120.2 . .
C5 C6 C10 122.8(3) . .
C7 C6 C5 119.9(3) . .
C7 C6 C10 117.2(3) . .
C6 C7 H7 119.9 . .
C8 C7 C6 120.3(3) . .
C8 C7 H7 119.9 . .
C7 C8 C13 124.2(3) . .
C9 C8 C7 119.4(3) . .
C9 C8 C13 116.5(3) . .
C4 C9 C8 120.7(3) . .
C4 C9 H9 119.6 . .
C8 C9 H9 119.6 . .
O4 C10 N2 122.5(3) . .
O4 C10 C6 120.8(3) . .
N2 C10 C6 116.6(3) . .
N2 C11 H11A 108.9 . .
N2 C11 H11B 108.9 . .
N2 C11 C12 113.3(2) . .
H11A C11 H11B 107.7 . .
C12 C11 H11A 108.9 . .
C12 C11 H11B 108.9 . .
O5 C12 Cd2 57.80(15) . 1_554
O5 C12 O6 121.7(3) . .
O5 C12 C11 120.1(3) . .
O6 C12 Cd2 64.02(16) . 1_554
O6 C12 C11 118.2(3) . .
C11 C12 Cd2 175.6(2) . 1_554
O7 C13 N3 122.9(3) . .
O7 C13 C8 120.5(3) . .
N3 C13 C8 116.6(2) . .
N3 C14 H14A 108.7 . .
N3 C14 H14B 108.7 . .
N3 C14 C15 114.2(2) . .
H14A C14 H14B 107.6 . .
C15 C14 H14A 108.7 . .
C15 C14 H14B 108.7 . .
O8 C15 O9 123.0(3) . .
O8 C15 C14 121.0(3) . .
O9 C15 C14 116.0(3) . .
O10 C16 Cd2 70.78(16) . .
O10 C16 C17 118.4(3) . .
O11 C16 Cd2 52.77(15) . .
O11 C16 O10 123.1(3) . .
O11 C16 C17 118.4(3) . .
C17 C16 Cd2 167.8(2) . .
N4 C17 C16 112.6(2) . .
N4 C17 H17A 109.1 . .
N4 C17 H17B 109.1 . .
C16 C17 H17A 109.1 . .
C16 C17 H17B 109.1 . .
H17A C17 H17B 107.8 . .
O12 C18 N4 121.8(3) . .
O12 C18 C19 120.6(3) . .
N4 C18 C19 117.7(3) . .
C20 C19 C18 123.2(3) . .
C24 C19 C18 116.4(3) . .
C24 C19 C20 120.4(3) . .
C19 C20 H20 120.2 . .
C19 C20 C21 119.5(3) . .
C21 C20 H20 120.2 . .
C20 C21 C28 118.0(3) . .
C22 C21 C20 120.0(3) . .
C22 C21 C28 122.0(3) . .
C21 C22 H22 120.0 . .
C21 C22 C23 120.0(3) . .
C23 C22 H22 120.0 . .
C22 C23 C25 122.1(3) . .
C24 C23 C22 119.9(3) . .
C24 C23 C25 118.0(3) . .
C19 C24 C23 120.1(3) . .
C19 C24 H24 119.9 . .
C23 C24 H24 119.9 . .
O13 C25 N5 122.9(3) . .
O13 C25 C23 121.3(3) . .
N5 C25 C23 115.8(3) . .
N5 C26 H26A 108.9 . .
N5 C26 H26B 108.9 . .
N5 C26 C27 113.2(3) . .
H26A C26 H26B 107.7 . .
C27 C26 H26A 108.9 . .
C27 C26 H26B 108.9 . .
O14 C27 Cd1 61.12(16) . 2_646
O14 C27 C26 120.4(3) . .
O15 C27 Cd1 61.61(16) . 2_646
O15 C27 O14 122.7(3) . .
O15 C27 C26 116.9(3) . .
C26 C27 Cd1 178.4(2) . 2_646
O16 C28 N6 123.8(3) . .
O16 C28 C21 119.6(3) . .
N6 C28 C21 116.6(3) . .
N6 C29 H29A 108.9 . .
N6 C29 H29B 108.9 . .
N6 C29 C30 113.4(3) . .
H29A C29 H29B 107.7 . .
C30 C29 H29A 108.9 . .
C30 C29 H29B 108.9 . .
O17 C30 C29 116.5(3) . .
O18 C30 O17 122.0(3) . .
O18 C30 C29 121.4(3) . .
O19 C31 N7 125.3(4) . .
O19 C31 H31 117.4 . .
N7 C31 H31 117.4 . .
N7 C32 H32A 109.5 . .
N7 C32 H32B 109.5 . .
N7 C32 H32C 109.5 . .
H32A C32 H32B 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
N7 C33 H33A 109.5 . .
N7 C33 H33B 109.5 . .
N7 C33 H33C 109.5 . .
H33A C33 H33B 109.5 . .
H33A C33 H33C 109.5 . .
H33B C33 H33C 109.5 . .
H29C O29 H29D 109.4 . .
H23A O23 H23B 109.5 . .
H24A O24 H24B 109.3 . .
H25A O25 H25B 109.5 . .
H26C O26 H26D 109.4 . .
H27A O27 H27B 109.6 . .
H28A O28 H28B 109.6 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O1 2.222(2) .
Cd1 O6 2.281(2) 2_554
Cd1 O8 2.282(2) 2
Cd1 O14 2.324(2) 2_656
Cd1 O15 2.335(2) 2_656
Cd1 O19 2.334(2) .
Cd1 C27 2.654(3) 2_656
Cd2 O5 2.322(2) 1_556
Cd2 O6 2.458(2) 1_556
Cd2 O9 2.258(2) .
Cd2 O10 2.626(2) .
Cd2 O11 2.231(2) .
Cd2 O18 2.312(2) 3_667
Cd2 O22 2.308(2) .
Cd2 C12 2.733(3) 1_556
Cd2 C16 2.755(3) .
Cd3 O1 2.437(2) 1_656
Cd3 O2 2.462(2) 1_656
Cd3 O9 2.573(2) 2_656
Cd3 O16 2.351(2) .
Cd3 O17 2.327(2) 4_575
Cd3 O18 2.573(2) 4_575
Cd3 O20 2.299(2) .
Cd3 O21 2.343(2) .
O1 Cd3 2.437(2) 1_454
O1 C1 1.268(4) .
O2 Cd3 2.462(2) 1_454
O2 C1 1.244(4) .
O3 C3 1.233(4) .
O4 C10 1.239(4) .
O5 Cd2 2.322(2) 1_554
O5 C12 1.246(4) .
O6 Cd1 2.281(2) 2_544
O6 Cd2 2.458(2) 1_554
O6 C12 1.266(4) .
O7 C13 1.233(4) .
O8 Cd1 2.282(2) 2_545
O8 C15 1.253(4) .
O9 Cd3 2.573(2) 2_646
O9 C15 1.269(4) .
O10 C16 1.269(4) .
O11 C16 1.259(4) .
O12 C18 1.237(4) .
O13 C25 1.235(4) .
O14 Cd1 2.324(2) 2_646
O14 C27 1.264(4) .
O15 Cd1 2.335(2) 2_646
O15 C27 1.257(4) .
O16 C28 1.243(4) .
O17 Cd3 2.327(2) 4_576
O17 C30 1.262(4) .
O18 Cd2 2.312(2) 3_667
O18 Cd3 2.573(2) 4_576
O18 C30 1.255(4) .
O19 C31 1.245(4) .
O20 H20A 0.9268 .
O20 H20B 0.9269 .
O21 H21A 0.9372 .
O21 H21B 0.9360 .
O22 H22A 0.9671 .
O22 H22B 0.9688 .
N1 H1 0.8800 .
N1 C2 1.445(4) .
N1 C3 1.344(4) .
N2 H2 0.8800 .
N2 C10 1.348(4) .
N2 C11 1.447(4) .
N3 H3 0.8800 .
N3 C13 1.340(4) .
N3 C14 1.444(4) .
N4 H4 0.8800 .
N4 C17 1.449(4) .
N4 C18 1.332(4) .
N5 H5 0.8800 .
N5 C25 1.328(4) .
N5 C26 1.447(4) .
N6 H6 0.8800 .
N6 C28 1.339(4) .
N6 C29 1.452(4) .
N7 C31 1.309(5) .
N7 C32 1.462(5) .
N7 C33 1.470(5) .
C1 C2 1.525(4) .
C2 H2A 0.9900 .
C2 H2B 0.9900 .
C3 C4 1.498(4) .
C4 C5 1.394(4) .
C4 C9 1.388(4) .
C5 H5A 0.9500 .
C5 C6 1.398(4) .
C6 C7 1.397(4) .
C6 C10 1.510(4) .
C7 H7 0.9500 .
C7 C8 1.395(4) .
C8 C9 1.389(4) .
C8 C13 1.506(4) .
C9 H9 0.9500 .
C11 H11A 0.9900 .
C11 H11B 0.9900 .
C11 C12 1.523(4) .
C12 Cd2 2.733(3) 1_554
C14 H14A 0.9900 .
C14 H14B 0.9900 .
C14 C15 1.517(4) .
C16 C17 1.521(4) .
C17 H17A 0.9900 .
C17 H17B 0.9900 .
C18 C19 1.510(4) .
C19 C20 1.395(4) .
C19 C24 1.383(5) .
C20 H20 0.9500 .
C20 C21 1.398(4) .
C21 C22 1.389(4) .
C21 C28 1.499(4) .
C22 H22 0.9500 .
C22 C23 1.397(4) .
C23 C24 1.390(4) .
C23 C25 1.502(5) .
C24 H24 0.9500 .
C26 H26A 0.9900 .
C26 H26B 0.9900 .
C26 C27 1.520(4) .
C27 Cd1 2.654(3) 2_646
C29 H29A 0.9900 .
C29 H29B 0.9900 .
C29 C30 1.514(4) .
C31 H31 0.9500 .
C32 H32A 0.9800 .
C32 H32B 0.9800 .
C32 H32C 0.9800 .
C33 H33A 0.9800 .
C33 H33B 0.9800 .
C33 H33C 0.9800 .
O29 H29C 0.8707 .
O29 H29D 0.8709 .
O23 H23A 0.8694 .
O23 H23B 0.8697 .
O24 H24A 0.8698 .
O24 H24B 0.8702 .
O25 H25A 0.8696 .
O25 H25B 0.8701 .
O26 H26C 0.8706 .
O26 H26D 0.8699 .
O27 H27A 0.8695 .
O27 H27B 0.8698 .
O28 H28A 0.8684 .
O28 H28B 0.8695 .
