#------------------------------------------------------------------------------
#$Date: 2019-11-23 15:02:41 +0200 (Sat, 23 Nov 2019) $
#$Revision: 233751 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/92/4349237.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_4349237
loop_
_publ_author_name
'Hawes, Chris S.'
'Byrne, Kevin'
'Schmitt, Wolfgang'
'Gunnlaugsson, Thorfinnur'
_publ_section_title
;
 Flexible Porous Coordination Polymers from Divergent Photoluminescent
 4-Oxo-1,8-naphthalimide Ligands.
;
_journal_issue                   21
_journal_name_full               'Inorganic chemistry'
_journal_page_first              11570
_journal_page_last               11582
_journal_paper_doi               10.1021/acs.inorgchem.6b02137
_journal_volume                  55
_journal_year                    2016
_chemical_formula_moiety         '0.5(C108 H60 Cd4 N4 O32), C3 H7 N O'
_chemical_formula_sum            'C57 H37 Cd2 N3 O17'
_chemical_formula_weight         1260.69
_space_group_crystal_system      orthorhombic
_space_group_IT_number           56
_space_group_name_Hall           '-P 2ab 2ac'
_space_group_name_H-M_alt        'P c c n'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2016-06-20
_audit_creation_method
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   37.4447(10)
_cell_length_b                   7.3470(2)
_cell_length_c                   23.1978(6)
_cell_measurement_reflns_used    6386
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.53
_cell_measurement_theta_min      2.40
_cell_volume                     6381.9(3)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0813
_diffrn_reflns_av_unetI/netI     0.0440
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -45
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            51379
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.499
_diffrn_reflns_theta_max         25.499
_diffrn_reflns_theta_min         1.756
_diffrn_source                   'sealed tube'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.730
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6744
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0543 before and 0.0491 after correction.
The Ratio of minimum to maximum transmission is 0.9047.
The λ/2 correction factor is 0.00150.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.312
_exptl_crystal_description       plate
_exptl_crystal_F_000             2528
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.08
_refine_diff_density_max         4.510
_refine_diff_density_min         -3.137
_refine_diff_density_rms         0.206
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     382
_refine_ls_number_reflns         5936
_refine_ls_number_restraints     139
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.1553
_refine_ls_R_factor_gt           0.1183
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1648P)²+122.6698P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3186
_refine_ls_wR_factor_ref         0.3496
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4028
_reflns_number_total             5936
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ic6b02137_si_002.cif
_cod_data_source_block           3
_cod_database_code               4349237
_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   0.944
_shelx_estimated_absorpt_t_min   0.850
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O8-Cd2
 2.27 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(N2) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.01
Uanis(C19) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.01
Uanis(O8) \\sim Ueq: with sigma of 0.015 and sigma for terminal atoms of 0.015
4. Rigid body (RIGU) restrains
 O9, N2, C28, C29, C30
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C9, C10, C11, C12, C13, C14, C15, C16, C17, C18, C19, C20
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 Cd2, O8
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Fixed Sof: O9(0.5) N2(0.5) C28(0.5) H28(0.5) C29(0.5) H29A(0.5) H29B(0.5)
 H29C(0.5) C30(0.5) H30A(0.5) H30B(0.5) H30C(0.5)
6.a Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B)
6.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C7(H7), C11(H11), C12(H12), C13(H13), C16(H16),
 C17(H17), C22(H22), C23(H23), C25(H25), C26(H26), C28(H28)
6.c Idealised Me refined as rotating group:
 C29(H29A,H29B,H29C), C30(H30A,H30B,H30C)
;
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'-x, y+1/2, -z+1/2'
'x+1/2, -y, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'x, -y-1/2, z-1/2'
'-x-1/2, y, 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 0.7500 0.7500 0.80892(5) 0.0290(4) Uani 1 2 d S T P
Cd2 Cd 0.7500 1.2500 0.75747(7) 0.0523(5) Uani 1 2 d DS TU P
O1 O 0.7073(3) 0.7611(15) 0.7425(5) 0.064(3) Uani 1 1 d . . .
O2 O 0.7028(3) 1.0593(14) 0.7494(4) 0.060(3) Uani 1 1 d . . .
O3 O 0.5863(2) 0.9147(11) 0.5575(3) 0.0392(19) Uani 1 1 d . . .
O4 O 0.4358(2) 0.5711(12) 0.6296(4) 0.048(2) Uani 1 1 d . . .
O5 O 0.4219(2) 0.6029(11) 0.4354(4) 0.044(2) Uani 1 1 d . . .
O6 O 0.26863(17) 0.9510(9) 0.6717(3) 0.0265(15) Uani 1 1 d . . .
O7 O 0.29309(19) 1.1699(10) 0.6212(4) 0.0361(18) Uani 1 1 d . . .
O8 O 0.7182(4) 1.4244(18) 0.6971(7) 0.126(5) Uani 1 1 d D U .
N1 N 0.4296(2) 0.5846(13) 0.5322(5) 0.041(2) Uani 1 1 d . . .
C1 C 0.2911(3) 1.0076(14) 0.6355(5) 0.029(2) Uani 1 1 d . . .
C2 C 0.3164(2) 0.8756(12) 0.6070(5) 0.024(2) Uani 1 1 d . . .
C3 C 0.3148(3) 0.6905(14) 0.6197(5) 0.034(3) Uani 1 1 d . . .
H3 H 0.2960 0.6461 0.6433 0.041 Uiso 1 1 calc R . .
C4 C 0.3400(3) 0.5702(15) 0.5987(6) 0.039(3) Uani 1 1 d . . .
H4 H 0.3389 0.4454 0.6093 0.047 Uiso 1 1 calc R . .
C5 C 0.3667(3) 0.6300(15) 0.5625(5) 0.035(3) Uani 1 1 d . . .
C6 C 0.3673(3) 0.8162(16) 0.5455(5) 0.034(3) Uani 1 1 d . . .
H6 H 0.3843 0.8592 0.5182 0.041 Uiso 1 1 calc R . .
C7 C 0.3424(3) 0.9333(13) 0.5700(5) 0.031(2) Uani 1 1 d . . .
H7 H 0.3435 1.0590 0.5605 0.037 Uiso 1 1 calc R . .
C8 C 0.3942(3) 0.4972(16) 0.5394(6) 0.042(3) Uani 1 1 d . . .
H8A H 0.3964 0.3931 0.5663 0.050 Uiso 1 1 calc R . .
H8B H 0.3860 0.4494 0.5017 0.050 Uiso 1 1 calc R . .
C9 C 0.4412(3) 0.6294(13) 0.4771(5) 0.028(2) Uani 1 1 d . U .
C10 C 0.4777(3) 0.7114(13) 0.4724(5) 0.0269(17) Uani 1 1 d . U .
C11 C 0.4905(3) 0.7594(15) 0.4183(5) 0.034(2) Uani 1 1 d . U .
H11 H 0.4761 0.7426 0.3850 0.040 Uiso 1 1 calc R . .
C12 C 0.5237(3) 0.8303(15) 0.4135(5) 0.0304(19) Uani 1 1 d . U .
H12 H 0.5323 0.8616 0.3763 0.037 Uiso 1 1 calc R . .
C13 C 0.5457(3) 0.8591(13) 0.4607(4) 0.0261(18) Uani 1 1 d . U .
H13 H 0.5690 0.9084 0.4560 0.031 Uiso 1 1 calc R . .
C14 C 0.5328(3) 0.8136(14) 0.5151(4) 0.0241(16) Uani 1 1 d . U .
C15 C 0.5534(3) 0.8392(14) 0.5672(4) 0.0277(18) Uani 1 1 d . U .
C16 C 0.5397(3) 0.7973(14) 0.6194(5) 0.032(2) Uani 1 1 d . U .
H16 H 0.5534 0.8192 0.6531 0.038 Uiso 1 1 calc R . .
C17 C 0.5060(3) 0.7231(14) 0.6243(5) 0.033(2) Uani 1 1 d . U .
H17 H 0.4972 0.6930 0.6616 0.040 Uiso 1 1 calc R . .
C18 C 0.4849(3) 0.6916(14) 0.5780(5) 0.0287(18) Uani 1 1 d . U .
C19 C 0.4491(3) 0.6140(14) 0.5828(5) 0.030(2) Uani 1 1 d . U .
C20 C 0.4980(2) 0.7382(13) 0.5207(4) 0.0253(17) Uani 1 1 d . U .
C21 C 0.6123(3) 0.9069(17) 0.6018(5) 0.038(3) Uani 1 1 d . . .
C22 C 0.6226(4) 0.7431(19) 0.6241(6) 0.053(3) Uani 1 1 d . . .
H22 H 0.6120 0.6324 0.6116 0.064 Uiso 1 1 calc R . .
C23 C 0.6487(4) 0.7452(18) 0.6646(7) 0.054(3) Uani 1 1 d . . .
H23 H 0.6562 0.6337 0.6815 0.064 Uiso 1 1 calc R . .
C24 C 0.6649(3) 0.9084(19) 0.6823(5) 0.044(3) Uani 1 1 d . . .
C25 C 0.6540(3) 1.0670(18) 0.6600(5) 0.045(3) Uani 1 1 d . . .
H25 H 0.6646 1.1779 0.6725 0.054 Uiso 1 1 calc R . .
C26 C 0.6270(4) 1.0688(18) 0.6184(6) 0.051(3) Uani 1 1 d . . .
H26 H 0.6191 1.1802 0.6019 0.061 Uiso 1 1 calc R . .
C27 C 0.6948(4) 0.9120(18) 0.7291(6) 0.047(3) Uani 1 1 d . . .
O9 O 0.4609(7) 0.134(4) 0.7406(10) 0.100(8) Uani 0.5 1 d . U .
N2 N 0.4059(7) 0.005(4) 0.7228(9) 0.063(5) Uani 0.5 1 d . U .
C28 C 0.4396(9) 0.011(6) 0.7425(13) 0.074(6) Uani 0.5 1 d . U .
H28 H 0.4479 -0.0976 0.7605 0.089 Uiso 0.5 1 calc R . .
C29 C 0.3919(9) 0.167(5) 0.6881(12) 0.066(6) Uani 0.5 1 d . U .
H29A H 0.3735 0.2309 0.7105 0.098 Uiso 0.5 1 calc GR . .
H29B H 0.3817 0.1243 0.6517 0.098 Uiso 0.5 1 calc GR . .
H29C H 0.4117 0.2513 0.6800 0.098 Uiso 0.5 1 calc GR . .
C30 C 0.3862(8) -0.153(5) 0.7223(12) 0.063(6) Uani 0.5 1 d . U .
H30A H 0.3641 -0.1346 0.7443 0.095 Uiso 0.5 1 calc GR . .
H30B H 0.4001 -0.2515 0.7399 0.095 Uiso 0.5 1 calc GR . .
H30C H 0.3803 -0.1852 0.6825 0.095 Uiso 0.5 1 calc GR . .
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 O1 92.2(6) . 2_665
O1 Cd1 O6 87.3(3) . 3_646
O1 Cd1 O6 108.2(3) . 4_576
O1 Cd1 O6 108.2(3) 2_665 3_646
O1 Cd1 O6 87.3(3) 2_665 4_576
O1 Cd1 O7 89.6(4) 2_665 4_576
O1 Cd1 O7 163.4(3) . 4_576
O1 Cd1 O7 89.6(4) . 3_646
O1 Cd1 O7 163.4(3) 2_665 3_646
O1 Cd1 C1 86.9(4) 2_665 4_576
O1 Cd1 C1 136.2(4) . 4_576
O1 Cd1 C1 136.2(4) 2_665 3_646
O1 Cd1 C1 86.9(4) . 3_646
O6 Cd1 O6 157.9(4) 4_576 3_646
O6 Cd1 O7 107.7(3) 4_576 3_646
O6 Cd1 O7 55.4(2) 4_576 4_576
O6 Cd1 O7 55.4(2) 3_646 3_646
O6 Cd1 O7 107.7(3) 3_646 4_576
O6 Cd1 C1 134.3(3) 3_646 4_576
O6 Cd1 C1 28.0(3) 3_646 3_646
O6 Cd1 C1 28.0(3) 4_576 4_576
O6 Cd1 C1 134.3(3) 4_576 3_646
O7 Cd1 O7 93.3(4) 4_576 3_646
O7 Cd1 C1 103.1(3) 4_576 3_646
O7 Cd1 C1 27.5(3) 4_576 4_576
O7 Cd1 C1 27.5(3) 3_646 3_646
O7 Cd1 C1 103.1(3) 3_646 4_576
C1 Cd1 C1 122.6(5) 4_576 3_646
O2 Cd2 O2 170.5(5) 2_675 .
O2 Cd2 O6 102.6(3) 2_675 4_576
O2 Cd2 O6 84.2(3) 2_675 3_656
O2 Cd2 O6 84.2(3) . 4_576
O2 Cd2 O6 102.6(3) . 3_656
O6 Cd2 O6 89.6(3) 3_656 4_576
O8 Cd2 O2 90.5(5) 2_675 .
O8 Cd2 O2 83.6(5) 2_675 2_675
O8 Cd2 O2 90.5(5) . 2_675
O8 Cd2 O2 83.6(5) . .
O8 Cd2 O6 165.5(5) . 4_576
O8 Cd2 O6 165.5(5) 2_675 3_656
O8 Cd2 O6 85.4(5) . 3_656
O8 Cd2 O6 85.4(5) 2_675 4_576
O8 Cd2 O8 102.6(9) . 2_675
C27 O1 Cd1 118.4(10) . .
C27 O2 Cd2 140.7(10) . .
C15 O3 C21 118.8(8) . .
Cd2 O6 Cd1 111.8(3) 3_646 3_656
C1 O6 Cd1 91.0(6) . 3_656
C1 O6 Cd2 152.2(6) . 3_646
C1 O7 Cd1 90.9(6) . 3_656
C9 N1 C8 119.1(10) . .
C9 N1 C19 124.8(9) . .
C19 N1 C8 116.0(10) . .
O6 C1 Cd1 61.0(5) . 3_656
O6 C1 C2 119.9(9) . .
O7 C1 Cd1 61.6(5) . 3_656
O7 C1 O6 122.4(9) . .
O7 C1 C2 117.7(9) . .
C2 C1 Cd1 175.9(7) . 3_656
C3 C2 C1 120.6(9) . .
C7 C2 C1 121.5(9) . .
C7 C2 C3 117.8(9) . .
C2 C3 H3 119.3 . .
C4 C3 C2 121.5(10) . .
C4 C3 H3 119.3 . .
C3 C4 H4 119.8 . .
C5 C4 C3 120.4(10) . .
C5 C4 H4 119.8 . .
C4 C5 C6 119.1(10) . .
C4 C5 C8 120.2(10) . .
C6 C5 C8 120.7(10) . .
C5 C6 H6 121.0 . .
C7 C6 C5 118.1(10) . .
C7 C6 H6 121.0 . .
C2 C7 C6 122.9(10) . .
C2 C7 H7 118.6 . .
C6 C7 H7 118.6 . .
N1 C8 C5 111.5(9) . .
N1 C8 H8A 109.3 . .
N1 C8 H8B 109.3 . .
C5 C8 H8A 109.3 . .
C5 C8 H8B 109.3 . .
H8A C8 H8B 108.0 . .
O5 C9 N1 120.2(10) . .
O5 C9 C10 123.0(10) . .
N1 C9 C10 116.7(10) . .
C11 C10 C9 119.0(10) . .
C20 C10 C9 120.4(9) . .
C20 C10 C11 120.7(10) . .
C10 C11 H11 120.3 . .
C12 C11 C10 119.3(11) . .
C12 C11 H11 120.3 . .
C11 C12 H12 118.7 . .
C11 C12 C13 122.7(10) . .
C13 C12 H12 118.7 . .
C12 C13 H13 120.9 . .
C12 C13 C14 118.2(10) . .
C14 C13 H13 120.9 . .
C13 C14 C15 122.7(10) . .
C13 C14 C20 119.7(10) . .
C20 C14 C15 117.6(9) . .
O3 C15 C14 113.3(9) . .
C16 C15 O3 125.5(10) . .
C16 C15 C14 121.1(10) . .
C15 C16 H16 119.6 . .
C15 C16 C17 120.8(11) . .
C17 C16 H16 119.6 . .
C16 C17 H17 118.8 . .
C18 C17 C16 122.3(10) . .
C18 C17 H17 118.8 . .
C17 C18 C19 122.8(10) . .
C17 C18 C20 119.2(10) . .
C20 C18 C19 118.1(10) . .
O4 C19 N1 119.2(10) . .
O4 C19 C18 122.4(11) . .
N1 C19 C18 118.4(9) . .
C10 C20 C14 119.4(9) . .
C10 C20 C18 121.6(9) . .
C14 C20 C18 119.0(9) . .
C22 C21 O3 120.3(11) . .
C22 C21 C26 123.2(11) . .
C26 C21 O3 116.5(11) . .
C21 C22 H22 121.4 . .
C23 C22 C21 117.1(12) . .
C23 C22 H22 121.4 . .
C22 C23 H23 119.2 . .
C22 C23 C24 121.6(12) . .
C24 C23 H23 119.2 . .
C23 C24 C27 121.9(12) . .
C25 C24 C23 119.9(11) . .
C25 C24 C27 118.2(11) . .
C24 C25 H25 120.2 . .
C24 C25 C26 119.7(12) . .
C26 C25 H25 120.2 . .
C21 C26 C25 118.5(12) . .
C21 C26 H26 120.7 . .
C25 C26 H26 120.7 . .
O1 C27 C24 115.3(12) . .
O2 C27 O1 127.2(13) . .
O2 C27 C24 117.4(12) . .
C28 N2 C29 118(3) . .
C28 N2 C30 122(3) . .
C30 N2 C29 118(3) . .
O9 C28 N2 129(4) . .
O9 C28 H28 115.3 . .
N2 C28 H28 115.3 . .
N2 C29 H29A 109.5 . .
N2 C29 H29B 109.5 . .
N2 C29 H29C 109.5 . .
H29A C29 H29B 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
N2 C30 H30A 109.5 . .
N2 C30 H30B 109.5 . .
N2 C30 H30C 109.5 . .
H30A C30 H30B 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
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(10) .
Cd1 O1 2.222(10) 2_665
Cd1 O6 2.349(6) 3_646
Cd1 O6 2.349(6) 4_576
Cd1 O7 2.362(7) 3_646
Cd1 O7 2.362(7) 4_576
Cd1 C1 2.684(10) 4_576
Cd1 C1 2.684(10) 3_646
Cd2 O2 2.263(10) .
Cd2 O2 2.263(10) 2_675
Cd2 O6 2.317(7) 3_656
Cd2 O6 2.317(7) 4_576
Cd2 O8 2.240(9) 2_675
Cd2 O8 2.240(9) .
O1 C27 1.242(16) .
O2 C27 1.217(16) .
O3 C15 1.370(13) .
O3 C21 1.416(14) .
O4 C19 1.234(13) .
O5 C9 1.225(13) .
O6 Cd1 2.349(6) 3_656
O6 Cd2 2.317(7) 3_646
O6 C1 1.260(12) .
O7 Cd1 2.362(7) 3_656
O7 C1 1.239(13) .
N1 C8 1.481(14) .
N1 C9 1.390(15) .
N1 C19 1.399(15) .
C1 Cd1 2.684(10) 3_656
C1 C2 1.508(14) .
C2 C3 1.392(14) .
C2 C7 1.365(14) .
C3 H3 0.9500 .
C3 C4 1.381(15) .
C4 H4 0.9500 .
C4 C5 1.379(16) .
C5 C6 1.424(16) .
C5 C8 1.516(15) .
C6 H6 0.9500 .
C6 C7 1.391(14) .
C7 H7 0.9500 .
C8 H8A 0.9900 .
C8 H8B 0.9900 .
C9 C10 1.495(15) .
C10 C11 1.388(15) .
C10 C20 1.371(15) .
C11 H11 0.9500 .
C11 C12 1.354(16) .
C12 H12 0.9500 .
C12 C13 1.386(15) .
C13 H13 0.9500 .
C13 C14 1.393(14) .
C14 C15 1.447(15) .
C14 C20 1.419(14) .
C15 C16 1.350(15) .
C16 H16 0.9500 .
C16 C17 1.381(16) .
C17 H17 0.9500 .
C17 C18 1.352(16) .
C18 C19 1.463(15) .
C18 C20 1.459(14) .
C21 C22 1.365(17) .
C21 C26 1.367(18) .
C22 H22 0.9500 .
C22 C23 1.356(19) .
C23 H23 0.9500 .
C23 C24 1.405(18) .
C24 C25 1.339(18) .
C24 C27 1.561(18) .
C25 H25 0.9500 .
C25 C26 1.398(17) .
C26 H26 0.9500 .
O9 C28 1.21(4) .
N2 C28 1.34(4) .
N2 C29 1.53(4) .
N2 C30 1.37(4) .
C28 H28 0.9500 .
C29 H29A 0.9800 .
C29 H29B 0.9800 .
C29 H29C 0.9800 .
C30 H30A 0.9800 .
C30 H30B 0.9800 .
C30 H30C 0.9800 .
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
Cd1 O1 C27 O2 -2(2) . .
Cd1 O1 C27 C24 -179.8(8) . .
Cd1 O6 C1 O7 -5.8(11) 3_656 .
Cd1 O6 C1 C2 175.4(8) 3_656 .
Cd1 O7 C1 O6 5.8(11) 3_656 .
Cd1 O7 C1 C2 -175.4(8) 3_656 .
Cd2 O2 C27 O1 63(2) . .
Cd2 O2 C27 C24 -119.0(13) . .
Cd2 O6 C1 Cd1 -145.9(15) 3_646 3_656
Cd2 O6 C1 O7 -151.6(10) 3_646 .
Cd2 O6 C1 C2 30(2) 3_646 .
O3 C15 C16 C17 179.3(10) . .
O3 C21 C22 C23 177.2(13) . .
O3 C21 C26 C25 -177.0(11) . .
O5 C9 C10 C11 -0.4(14) . .
O5 C9 C10 C20 179.8(9) . .
O6 C1 C2 C3 0.9(16) . .
O6 C1 C2 C7 -176.4(10) . .
O7 C1 C2 C3 -178.0(10) . .
O7 C1 C2 C7 4.8(16) . .
N1 C9 C10 C11 -179.7(9) . .
N1 C9 C10 C20 0.5(13) . .
C1 C2 C3 C4 -173.2(11) . .
C1 C2 C7 C6 176.3(10) . .
C2 C3 C4 C5 -2.6(19) . .
C3 C2 C7 C6 -1.0(17) . .
C3 C4 C5 C6 -2.1(19) . .
C3 C4 C5 C8 -179.7(12) . .
C4 C5 C6 C7 5.0(18) . .
C4 C5 C8 N1 -146.6(12) . .
C5 C6 C7 C2 -3.5(18) . .
C6 C5 C8 N1 35.8(16) . .
C7 C2 C3 C4 4.1(18) . .
C8 N1 C9 O5 2.7(14) . .
C8 N1 C9 C10 -177.9(8) . .
C8 N1 C19 O4 -1.8(14) . .
C8 N1 C19 C18 177.0(9) . .
C8 C5 C6 C7 -177.4(11) . .
C9 N1 C8 C5 -104.8(12) . .
C9 N1 C19 O4 179.0(9) . .
C9 N1 C19 C18 -2.2(15) . .
C9 C10 C11 C12 -178.6(9) . .
C9 C10 C20 C14 179.0(9) . .
C9 C10 C20 C18 -1.2(14) . .
C10 C11 C12 C13 -0.6(16) . .
C11 C10 C20 C14 -0.8(14) . .
C11 C10 C20 C18 179.0(9) . .
C11 C12 C13 C14 -0.3(15) . .
C12 C13 C14 C15 -179.6(9) . .
C12 C13 C14 C20 0.7(14) . .
C13 C14 C15 O3 1.0(14) . .
C13 C14 C15 C16 178.5(10) . .
C13 C14 C20 C10 -0.1(14) . .
C13 C14 C20 C18 -179.9(9) . .
C14 C15 C16 C17 2.1(16) . .
C15 O3 C21 C22 57.4(16) . .
C15 O3 C21 C26 -125.5(12) . .
C15 C14 C20 C10 -179.9(9) . .
C15 C14 C20 C18 0.3(13) . .
C15 C16 C17 C18 -1.1(16) . .
C16 C17 C18 C19 -179.6(10) . .
C16 C17 C18 C20 -0.3(15) . .
C17 C18 C19 O4 -0.4(16) . .
C17 C18 C19 N1 -179.2(10) . .
C17 C18 C20 C10 -179.2(10) . .
C17 C18 C20 C14 0.7(14) . .
C19 N1 C8 C5 75.9(13) . .
C19 N1 C9 O5 -178.1(9) . .
C19 N1 C9 C10 1.2(14) . .
C19 C18 C20 C10 0.2(14) . .
C19 C18 C20 C14 -179.9(9) . .
C20 C10 C11 C12 1.2(15) . .
C20 C14 C15 O3 -179.2(8) . .
C20 C14 C15 C16 -1.7(15) . .
C20 C18 C19 O4 -179.8(9) . .
C20 C18 C19 N1 1.4(14) . .
C21 O3 C15 C14 -164.9(9) . .
C21 O3 C15 C16 17.7(16) . .
C21 C22 C23 C24 -1(2) . .
C22 C21 C26 C25 0(2) . .
C22 C23 C24 C25 2(2) . .
C22 C23 C24 C27 179.8(14) . .
C23 C24 C25 C26 -1(2) . .
C23 C24 C27 O1 11.4(19) . .
C23 C24 C27 O2 -166.9(14) . .
C24 C25 C26 C21 0(2) . .
C25 C24 C27 O1 -170.5(13) . .
C25 C24 C27 O2 11.2(19) . .
C26 C21 C22 C23 0(2) . .
C27 C24 C25 C26 -179.4(12) . .
C29 N2 C28 O9 6(5) . .
C30 N2 C28 O9 172(3) . .
