#------------------------------------------------------------------------------
#$Date: 2023-09-05 22:37:43 +0300 (Tue, 05 Sep 2023) $
#$Revision: 286099 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/70/7247025.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_7247025
loop_
_publ_author_name
'Sun, Xuancheng'
'Li, Chaoxiong'
'Meng, Xianggao'
'Wang, Dunjia'
'Zheng, Chunyang'
_publ_section_title
;
 A highly thermal and pH-stable fluorescence sensor for rapid detection of
 Hg2+, Fe3+, and tetracycline in aqueous solutions
;
_journal_issue                   32
_journal_name_full               CrystEngComm
_journal_page_first              4531
_journal_page_last               4538
_journal_paper_doi               10.1039/D3CE00571B
_journal_volume                  25
_journal_year                    2023
_chemical_formula_moiety         'C35 H24 Cd N6 O4'
_chemical_formula_sum            'C35 H24 Cd N6 O4'
_chemical_formula_weight         705.00
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2023-02-19
_audit_creation_method
;
Olex2 1.3-alpha
(compiled 2019.04.09 svn.r3586 for OlexSys, GUI svn.r5731)
;
_audit_update_record
;
2023-05-08 deposited with the CCDC.	2023-07-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 114.0520(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   20.8701(7)
_cell_length_b                   20.0485(7)
_cell_length_c                   15.1301(5)
_cell_measurement_reflns_used    9988
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      72.28
_cell_measurement_theta_min      2.78
_cell_volume                     5781.0(3)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       'Bruker APEX3 Bruker-AXS, Madison WI'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_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    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'Bruker Photon III 28 detector'
_diffrn_detector_area_resol_mean ' 7.39 for PHOTON III'
_diffrn_detector_type            'Bruker Photon III 28'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'Bruker D8 Venture'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'Metaljet Helios MX'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     1.34139
_diffrn_radiation_xray_symbol    'Ga K\a'
_diffrn_reflns_av_R_equivalents  0.0446
_diffrn_reflns_av_unetI/netI     0.0241
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            80719
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         72.375
_diffrn_reflns_theta_min         2.783
_diffrn_source                   'METALJET liquid metal X-ray source'
_diffrn_source_current           3.57
_diffrn_source_power             0.24972149999999999
_diffrn_source_target            Ga
_diffrn_source_type              'Sealed X-ray tube'
_diffrn_source_voltage           69.95
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.331
_exptl_absorpt_correction_T_max  0.7536
_exptl_absorpt_correction_T_min  0.5495
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1103 before and 0.0570 after correction.
The Ratio of minimum to maximum transmission is 0.7292.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.620
_exptl_crystal_description       block
_exptl_crystal_F_000             2848
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.714
_refine_diff_density_min         -1.009
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     434
_refine_ls_number_reflns         8675
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.0392
_refine_ls_R_factor_gt           0.0292
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0374P)²+4.9261P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0754
_refine_ls_wR_factor_ref         0.0790
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7000
_reflns_number_total             8675
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3ce00571b2.cif
_cod_data_source_block           220316b_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_diffrn_radiation_probe' value 'X-ray' was changed to
'x-ray' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 7247024--7247025.cif.
;
_cod_database_code               7247025
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(N8) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
3. Others
 Fixed Sof: N6(0.25) H6a(0.25) H6b(0.25) N7(0.25) H7a(0.25) H7b(0.25) N8(0.5)
 H8a(0.5) H8b(0.5) H30(0.75) H31(0.75) H35(0.5)
4.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C3(H3), C4(H4), C5(H5), C6(H6), C9(H9), C10(H10), C13(H13), C17(H17),
 C18(H18), C20(H20), C21(H21), C23(H23), C24(H24), C25(H25), C26(H26), C30(H30),
  C31(H31), C34(H34), C35(H35)
4.b X=CH2 refined with riding coordinates:
 N6(H6a,H6b), N7(H7a,H7b), N8(H8a,H8b)
4.c Idealised Me refined as rotating group:
 C14(H14a,H14b,H14c)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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 0.73117(2) 0.75155(2) 0.61527(2) 0.02489(5) Uani 1 1 d . . . . .
O1 O 0.82190(7) 0.76005(7) 0.56058(10) 0.0317(3) Uani 1 1 d . . . . .
O2 O 0.89250(7) 0.76553(8) 0.48635(9) 0.0352(3) Uani 1 1 d . . . . .
O3 O 0.80434(10) 0.74004(9) 0.79758(12) 0.0527(5) Uani 1 1 d . . . . .
O4 O 0.69210(9) 0.76651(8) 0.73739(10) 0.0421(4) Uani 1 1 d . . . . .
N1 N 0.74090(8) 0.63738(8) 0.61767(10) 0.0285(3) Uani 1 1 d . . . . .
N2 N 0.69554(7) 0.53639(8) 0.56760(11) 0.0282(3) Uani 1 1 d . . . . .
N3 N 0.49478(8) 0.34767(8) 0.36875(12) 0.0324(3) Uani 1 1 d . . . . .
N4 N 0.29061(7) 0.53441(8) 0.17276(10) 0.0277(3) Uani 1 1 d . . . . .
N5 N 0.24111(8) 0.63414(9) 0.12070(10) 0.0299(3) Uani 1 1 d . . . . .
N6 N 0.6446(4) 0.8198(3) 0.8516(5) 0.0379(15) Uani 0.25 1 d . . P A 1
H6A H 0.642208 0.818949 0.792236 0.045 Uiso 0.25 1 calc R . P A 1
H6B H 0.612874 0.841780 0.864446 0.045 Uiso 0.25 1 calc R . P A 1
N7 N 0.8515(4) 0.6793(4) 0.9650(5) 0.0435(17) Uani 0.25 1 d . . P B 1
H7A H 0.852235 0.679351 0.907273 0.052 Uiso 0.25 1 calc R . P B 1
H7B H 0.883391 0.656747 1.012603 0.052 Uiso 0.25 1 calc R . P B 1
N8 N 0.9697(2) 0.7609(3) 0.9073(3) 0.078(2) Uani 0.5 1 d . U P C 1
H8A H 0.925871 0.751536 0.895964 0.094 Uiso 0.5 1 calc R . P C 1
H8B H 1.002105 0.760322 0.966969 0.094 Uiso 0.5 1 calc R . P C 1
C1 C 0.68407(9) 0.59997(9) 0.58729(12) 0.0270(3) Uani 1 1 d . . . . .
H1 H 0.639367 0.616091 0.579922 0.032 Uiso 1 1 calc R . . . .
C2 C 0.79423(9) 0.59521(10) 0.61871(13) 0.0310(4) Uani 1 1 d . . . . .
C3 C 0.86600(10) 0.60790(12) 0.64634(15) 0.0400(5) Uani 1 1 d . . . . .
H3 H 0.885722 0.650409 0.669797 0.048 Uiso 1 1 calc R . . . .
C4 C 0.90680(10) 0.55587(13) 0.63797(17) 0.0494(6) Uani 1 1 d . . . . .
H4 H 0.955535 0.562980 0.656161 0.059 Uiso 1 1 calc R . . . .
C5 C 0.87852(11) 0.49376(13) 0.60381(17) 0.0479(6) Uani 1 1 d . . . . .
H5 H 0.908327 0.459668 0.598377 0.058 Uiso 1 1 calc R . . . .
C6 C 0.80796(10) 0.47979(12) 0.57728(15) 0.0402(5) Uani 1 1 d . . . . .
H6 H 0.788668 0.437124 0.553931 0.048 Uiso 1 1 calc R . . . .
C7 C 0.76702(9) 0.53183(10) 0.58680(13) 0.0314(4) Uani 1 1 d . . . . .
C8 C 0.64270(9) 0.48670(9) 0.52449(13) 0.0284(3) Uani 1 1 d . . . . .
C9 C 0.65806(10) 0.41994(10) 0.55248(15) 0.0353(4) Uani 1 1 d . . . . .
H9 H 0.701271 0.409052 0.604563 0.042 Uiso 1 1 calc R . . . .
C10 C 0.61145(10) 0.36994(10) 0.50559(16) 0.0376(4) Uani 1 1 d . . . . .
H10 H 0.622217 0.324517 0.523282 0.045 Uiso 1 1 calc R . . . .
C11 C 0.54760(9) 0.38825(9) 0.43092(14) 0.0309(4) Uani 1 1 d . . . . .
C12 C 0.52903(9) 0.45564(9) 0.40834(12) 0.0260(3) Uani 1 1 d . . . . .
C13 C 0.57792(8) 0.50562(9) 0.45418(12) 0.0258(3) Uani 1 1 d . . . . .
H13 H 0.567205 0.551227 0.437788 0.031 Uiso 1 1 calc R . . . .
C14 C 0.49478(12) 0.27500(11) 0.36786(17) 0.0418(5) Uani 1 1 d . . . . .
H14A H 0.529630 0.259006 0.344794 0.063 Uiso 1 1 calc GR . . . .
H14B H 0.448168 0.258821 0.324663 0.063 Uiso 1 1 calc GR . . . .
H14C H 0.506545 0.258288 0.433508 0.063 Uiso 1 1 calc GR . . . .
C15 C 0.45908(9) 0.45555(9) 0.33137(12) 0.0257(3) Uani 1 1 d . . . . .
C16 C 0.44155(9) 0.38811(9) 0.30752(13) 0.0288(3) Uani 1 1 d . . . . .
C17 C 0.37847(9) 0.36943(10) 0.23194(14) 0.0314(4) Uani 1 1 d . . . . .
H17 H 0.368747 0.324079 0.213013 0.038 Uiso 1 1 calc R . . . .
C18 C 0.33089(9) 0.41904(10) 0.18584(13) 0.0309(4) Uani 1 1 d . . . . .
H18 H 0.287932 0.407928 0.133447 0.037 Uiso 1 1 calc R . . . .
C19 C 0.34506(9) 0.48591(9) 0.21532(12) 0.0272(3) Uani 1 1 d . . . . .
C20 C 0.40940(8) 0.50550(9) 0.28644(12) 0.0257(3) Uani 1 1 d . . . . .
H20 H 0.419290 0.551069 0.303899 0.031 Uiso 1 1 calc R . . . .
C21 C 0.29924(9) 0.59873(10) 0.15092(12) 0.0281(3) Uani 1 1 d . . . . .
H21 H 0.343063 0.616385 0.156910 0.034 Uiso 1 1 calc R . . . .
C22 C 0.21961(9) 0.52769(11) 0.15509(13) 0.0324(4) Uani 1 1 d . . . . .
C23 C 0.18052(10) 0.47399(12) 0.16535(14) 0.0388(5) Uani 1 1 d . . . . .
H23 H 0.201165 0.431790 0.188734 0.047 Uiso 1 1 calc R . . . .
C24 C 0.10951(11) 0.48615(14) 0.13920(17) 0.0488(6) Uani 1 1 d . . . . .
H24 H 0.080668 0.450855 0.143848 0.059 Uiso 1 1 calc R . . . .
C25 C 0.07917(11) 0.54831(14) 0.10640(18) 0.0514(6) Uani 1 1 d . . . . .
H25 H 0.030390 0.554134 0.089385 0.062 Uiso 1 1 calc R . . . .
C26 C 0.11848(10) 0.60197(13) 0.09799(15) 0.0423(5) Uani 1 1 d . . . . .
H26 H 0.097899 0.644463 0.076427 0.051 Uiso 1 1 calc R . . . .
C27 C 0.18997(9) 0.59032(11) 0.12286(13) 0.0325(4) Uani 1 1 d . . . . .
C28 C 0.74904(12) 0.75241(10) 0.80743(14) 0.0364(5) Uani 1 1 d . . . . .
C29 C 0.74943(10) 0.75081(9) 0.90744(12) 0.0274(4) Uani 1 1 d . . . . .
C30 C 0.80052(10) 0.71463(10) 0.98104(12) 0.0296(4) Uani 1 1 d . . . . .
H30 H 0.834864 0.690353 0.968173 0.036 Uiso 0.75 1 calc R . P B 2
C31 C 0.69861(10) 0.78604(9) 0.92561(12) 0.0296(4) Uani 1 1 d . . . . .
H31 H 0.663509 0.810427 0.875161 0.036 Uiso 0.75 1 calc R . P A 2
C32 C 0.88274(9) 0.76658(9) 0.56298(12) 0.0250(3) Uani 1 1 d . . . . .
C33 C 0.94395(8) 0.77419(9) 0.65856(11) 0.0232(3) Uani 1 1 d . . . . .
C34 C 0.93236(9) 0.77559(13) 0.74202(13) 0.0380(5) Uani 1 1 d . . . . .
H34 H 0.885426 0.776328 0.736742 0.046 Uiso 1 1 calc R . . . .
C35 C 0.98718(10) 0.77597(14) 0.83385(13) 0.0407(5) Uani 1 1 d . . . . .
H35 H 0.977807 0.777413 0.890218 0.049 Uiso 0.5 1 calc R . P C 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0148 0.0070 '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 0.1145 3.7303 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0253 0.0136 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0412 0.0250 '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
_geom_angle_publ_flag
O1 Cd1 O1 72.39(5) . 7_666 ?
O1 Cd1 O2 125.80(5) . 7_666 ?
O1 Cd1 O3 99.94(5) . . ?
O1 Cd1 O3 166.37(6) 7_666 . ?
O2 Cd1 O1 53.41(4) 7_666 7_666 ?
O2 Cd1 O3 132.98(5) 7_666 . ?
O4 Cd1 O1 136.79(5) . 7_666 ?
O4 Cd1 O1 149.42(5) . . ?
O4 Cd1 O2 83.97(5) . 7_666 ?
O4 Cd1 O3 53.38(6) . . ?
N1 Cd1 O1 89.95(5) . . ?
N1 Cd1 O1 85.42(5) . 7_666 ?
N1 Cd1 O2 86.20(5) . 7_666 ?
N1 Cd1 O3 83.29(5) . . ?
N1 Cd1 O4 99.98(5) . . ?
N1 Cd1 N5 170.56(6) . 8_566 ?
N5 Cd1 O1 97.36(5) 8_566 7_666 ?
N5 Cd1 O1 82.36(5) 8_566 . ?
N5 Cd1 O2 102.72(5) 8_566 7_666 ?
N5 Cd1 O3 92.62(5) 8_566 . ?
N5 Cd1 O4 84.19(5) 8_566 . ?
Cd1 O1 Cd1 107.61(5) . 7_666 ?
C32 O1 Cd1 159.78(12) . . ?
C32 O1 Cd1 92.61(11) . 7_666 ?
C32 O2 Cd1 93.23(11) . 7_666 ?
C28 O3 Cd1 86.35(13) . . ?
C28 O4 Cd1 97.10(13) . . ?
C1 N1 Cd1 120.04(13) . . ?
C1 N1 C2 105.07(16) . . ?
C2 N1 Cd1 132.08(12) . . ?
C1 N2 C7 106.55(15) . . ?
C1 N2 C8 125.72(15) . . ?
C7 N2 C8 127.33(16) . . ?
C11 N3 C14 126.22(17) . . ?
C16 N3 C11 108.09(15) . . ?
C16 N3 C14 125.68(17) . . ?
C21 N4 C19 126.34(15) . . ?
C21 N4 C22 106.21(15) . . ?
C22 N4 C19 127.13(16) . . ?
C21 N5 Cd1 127.37(13) . 8_465 ?
C21 N5 C27 104.97(16) . . ?
C27 N5 Cd1 124.78(12) . 8_465 ?
H6A N6 H6B 120.0 . . ?
C31 N6 H6A 120.0 . . ?
C31 N6 H6B 120.0 . . ?
H7A N7 H7B 120.0 . . ?
C30 N7 H7A 120.0 . . ?
C30 N7 H7B 120.0 . . ?
H8A N8 H8B 120.0 . . ?
C35 N8 H8A 120.0 . . ?
C35 N8 H8B 120.0 . . ?
N1 C1 N2 113.47(16) . . ?
N1 C1 H1 123.3 . . ?
N2 C1 H1 123.3 . . ?
N1 C2 C3 130.1(2) . . ?
N1 C2 C7 109.76(16) . . ?
C7 C2 C3 120.16(19) . . ?
C2 C3 H3 121.4 . . ?
C4 C3 C2 117.2(2) . . ?
C4 C3 H3 121.4 . . ?
C3 C4 H4 119.1 . . ?
C5 C4 C3 121.82(19) . . ?
C5 C4 H4 119.1 . . ?
C4 C5 H5 119.0 . . ?
C4 C5 C6 122.0(2) . . ?
C6 C5 H5 119.0 . . ?
C5 C6 H6 121.9 . . ?
C5 C6 C7 116.2(2) . . ?
C7 C6 H6 121.9 . . ?
C2 C7 N2 105.13(17) . . ?
C6 C7 N2 132.33(19) . . ?
C6 C7 C2 122.52(18) . . ?
C9 C8 N2 119.23(16) . . ?
C13 C8 N2 119.18(16) . . ?
C13 C8 C9 121.57(17) . . ?
C8 C9 H9 119.5 . . ?
C10 C9 C8 120.91(17) . . ?
C10 C9 H9 119.5 . . ?
C9 C10 H10 121.1 . . ?
C9 C10 C11 117.76(18) . . ?
C11 C10 H10 121.1 . . ?
N3 C11 C10 128.81(18) . . ?
N3 C11 C12 109.55(16) . . ?
C10 C11 C12 121.64(17) . . ?
C11 C12 C15 106.33(15) . . ?
C13 C12 C11 119.65(16) . . ?
C13 C12 C15 133.85(16) . . ?
C8 C13 C12 118.07(16) . . ?
C8 C13 H13 121.0 . . ?
C12 C13 H13 121.0 . . ?
N3 C14 H14A 109.5 . . ?
N3 C14 H14B 109.5 . . ?
N3 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 C12 106.16(15) . . ?
C20 C15 C12 133.80(16) . . ?
C20 C15 C16 119.87(16) . . ?
N3 C16 C15 109.72(15) . . ?
N3 C16 C17 128.53(17) . . ?
C17 C16 C15 121.75(17) . . ?
C16 C17 H17 121.1 . . ?
C18 C17 C16 117.71(17) . . ?
C18 C17 H17 121.1 . . ?
C17 C18 H18 119.6 . . ?
C17 C18 C19 120.86(16) . . ?
C19 C18 H18 119.6 . . ?
C18 C19 N4 118.59(15) . . ?
C20 C19 N4 119.61(16) . . ?
C20 C19 C18 121.76(17) . . ?
C15 C20 H20 121.2 . . ?
C19 C20 C15 117.58(16) . . ?
C19 C20 H20 121.2 . . ?
N4 C21 H21 123.2 . . ?
N5 C21 N4 113.64(16) . . ?
N5 C21 H21 123.2 . . ?
C23 C22 N4 132.31(19) . . ?
C27 C22 N4 105.28(17) . . ?
C27 C22 C23 122.40(17) . . ?
C22 C23 H23 122.1 . . ?
C24 C23 C22 115.9(2) . . ?
C24 C23 H23 122.1 . . ?
C23 C24 H24 118.8 . . ?
C23 C24 C25 122.3(2) . . ?
C25 C24 H24 118.8 . . ?
C24 C25 H25 119.2 . . ?
C26 C25 C24 121.66(19) . . ?
C26 C25 H25 119.2 . . ?
C25 C26 H26 121.6 . . ?
C25 C26 C27 116.7(2) . . ?
C27 C26 H26 121.6 . . ?
N5 C27 C22 109.91(16) . . ?
N5 C27 C26 129.1(2) . . ?
C22 C27 C26 121.00(19) . . ?
O3 C28 O4 123.05(19) . . ?
O3 C28 C29 119.2(2) . . ?
O4 C28 C29 117.7(2) . . ?
C30 C29 C28 120.16(18) . . ?
C30 C29 C31 120.24(16) . . ?
C31 C29 C28 119.60(18) . . ?
N7 C30 C29 121.4(3) . . ?
N7 C30 C31 118.5(4) . 7_667 ?
C29 C30 H30 120.0 . . ?
C29 C30 C31 120.10(18) . 7_667 ?
C31 C30 H30 120.0 7_667 . ?
N6 C31 C30 119.0(3) . 7_667 ?
C29 C31 N6 121.2(3) . . ?
C29 C31 C30 119.67(17) . 7_667 ?
C29 C31 H31 120.2 . . ?
C30 C31 H31 120.2 7_667 . ?
O1 C32 C33 119.39(16) . . ?
O2 C32 O1 120.75(15) . . ?
O2 C32 C33 119.85(16) . . ?
C34 C33 C32 119.18(15) . . ?
C34 C33 C35 118.90(15) . 2_756 ?
C35 C33 C32 121.81(15) 2_756 . ?
C33 C34 H34 118.9 . . ?
C33 C34 C35 122.25(17) . . ?
C35 C34 H34 118.9 . . ?
N8 C35 C33 123.1(2) . 2_756 ?
N8 C35 C34 115.9(2) . . ?
C33 C35 H35 120.6 2_756 . ?
C34 C35 C33 118.77(17) . 2_756 ?
C34 C35 H35 120.6 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 O1 2.3614(14) . ?
Cd1 O1 2.4407(14) 7_666 ?
Cd1 O2 2.4307(13) 7_666 ?
Cd1 O3 2.5614(17) . ?
Cd1 O4 2.3231(15) . ?
Cd1 N1 2.2970(17) . ?
Cd1 N5 2.2995(18) 8_566 ?
O1 C32 1.262(2) . ?
O2 C32 1.256(2) . ?
O3 C28 1.247(3) . ?
O4 C28 1.260(3) . ?
N1 C1 1.318(2) . ?
N1 C2 1.393(3) . ?
N2 C1 1.352(2) . ?
N2 C7 1.402(2) . ?
N2 C8 1.431(2) . ?
N3 C11 1.384(2) . ?
N3 C14 1.457(3) . ?
N3 C16 1.382(2) . ?
N4 C19 1.434(2) . ?
N4 C21 1.361(2) . ?
N4 C22 1.401(2) . ?
N5 C21 1.316(2) . ?
N5 C27 1.393(2) . ?
N6 H6A 0.8800 . ?
N6 H6B 0.8800 . ?
N6 C31 1.397(7) . ?
N7 H7A 0.8800 . ?
N7 H7B 0.8800 . ?
N7 C30 1.380(7) . ?
N8 H8A 0.8800 . ?
N8 H8B 0.8800 . ?
N8 C35 1.338(4) . ?
C1 H1 0.9500 . ?
C2 C3 1.404(2) . ?
C2 C7 1.395(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.385(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.385(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.388(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.393(3) . ?
C8 C9 1.401(3) . ?
C8 C13 1.390(2) . ?
C9 H9 0.9500 . ?
C9 C10 1.375(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.400(3) . ?
C11 C12 1.409(3) . ?
C12 C13 1.396(2) . ?
C12 C15 1.450(2) . ?
C13 H13 0.9500 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.409(3) . ?
C15 C20 1.402(2) . ?
C16 C17 1.398(2) . ?
C17 H17 0.9500 . ?
C17 C18 1.377(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.406(3) . ?
C19 C20 1.392(2) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C22 C23 1.397(3) . ?
C22 C27 1.397(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.391(3) . ?
C24 H24 0.9500 . ?
C24 C25 1.394(4) . ?
C25 H25 0.9500 . ?
C25 C26 1.390(3) . ?
C26 H26 0.9500 . ?
C26 C27 1.402(3) . ?
C28 C29 1.510(2) . ?
C29 C30 1.391(3) . ?
C29 C31 1.392(3) . ?
C30 H30 0.9500 . ?
C30 C31 1.405(2) 7_667 ?
C31 H31 0.9500 . ?
C32 C33 1.497(2) . ?
C33 C34 1.379(2) . ?
C33 C35 1.395(2) 2_756 ?
C34 H34 0.9500 . ?
C34 C35 1.394(2) . ?
C35 H35 0.9500 . ?
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cd1 O1 C32 O2 179.5(3) . . . . ?
Cd1 O1 C32 O2 0.55(19) 7_666 . . . ?
Cd1 O1 C32 C33 0.8(5) . . . . ?
Cd1 O1 C32 C33 -178.15(15) 7_666 . . . ?
Cd1 O2 C32 O1 -0.55(19) 7_666 . . . ?
Cd1 O2 C32 C33 178.14(15) 7_666 . . . ?
Cd1 O3 C28 O4 -3.57(19) . . . . ?
Cd1 O3 C28 C29 176.59(15) . . . . ?
Cd1 O4 C28 O3 4.0(2) . . . . ?
Cd1 O4 C28 C29 -176.20(13) . . . . ?
Cd1 N1 C1 N2 162.86(11) . . . . ?
Cd1 N1 C2 C3 20.9(3) . . . . ?
Cd1 N1 C2 C7 -159.57(12) . . . . ?
Cd1 N5 C21 N4 161.51(11) 8_465 . . . ?
Cd1 N5 C27 C22 -162.08(12) 8_465 . . . ?
Cd1 N5 C27 C26 18.0(3) 8_465 . . . ?
O1 C32 C33 C34 -1.6(3) . . . . ?
O1 C32 C33 C35 174.5(2) . . . 2_756 ?
O2 C32 C33 C34 179.67(19) . . . . ?
O2 C32 C33 C35 -4.2(3) . . . 2_756 ?
O3 C28 C29 C30 -22.3(3) . . . . ?
O3 C28 C29 C31 157.29(18) . . . . ?
O4 C28 C29 C30 157.81(18) . . . . ?
O4 C28 C29 C31 -22.6(2) . . . . ?
N1 C2 C3 C4 -178.88(19) . . . . ?
N1 C2 C7 N2 -0.85(19) . . . . ?
N1 C2 C7 C6 177.88(17) . . . . ?
N2 C8 C9 C10 -173.07(19) . . . . ?
N2 C8 C13 C12 175.53(16) . . . . ?
N3 C11 C12 C13 -172.56(16) . . . . ?
N3 C11 C12 C15 3.3(2) . . . . ?
N3 C16 C17 C18 174.87(18) . . . . ?
N4 C19 C20 C15 175.08(15) . . . . ?
N4 C22 C23 C24 -179.4(2) . . . . ?
N4 C22 C27 N5 0.0(2) . . . . ?
N4 C22 C27 C26 179.94(18) . . . . ?
C1 N1 C2 C3 -178.81(19) . . . . ?
C1 N1 C2 C7 0.74(19) . . . . ?
C1 N2 C7 C2 0.61(19) . . . . ?
C1 N2 C7 C6 -177.9(2) . . . . ?
C1 N2 C8 C9 -146.09(18) . . . . ?
C1 N2 C8 C13 35.4(3) . . . . ?
C2 N1 C1 N2 -0.35(19) . . . . ?
C2 C3 C4 C5 0.0(3) . . . . ?
C3 C2 C7 N2 178.76(16) . . . . ?
C3 C2 C7 C6 -2.5(3) . . . . ?
C3 C4 C5 C6 -0.9(4) . . . . ?
C4 C5 C6 C7 0.1(3) . . . . ?
C5 C6 C7 N2 179.9(2) . . . . ?
C5 C6 C7 C2 1.6(3) . . . . ?
C7 N2 C1 N1 -0.2(2) . . . . ?
C7 N2 C8 C9 42.2(3) . . . . ?
C7 N2 C8 C13 -136.31(18) . . . . ?
C7 C2 C3 C4 1.6(3) . . . . ?
C8 N2 C1 N1 -173.33(16) . . . . ?
C8 N2 C7 C2 173.62(17) . . . . ?
C8 N2 C7 C6 -4.9(3) . . . . ?
C8 C9 C10 C11 -1.6(3) . . . . ?
C9 C8 C13 C12 -2.9(3) . . . . ?
C9 C10 C11 N3 174.8(2) . . . . ?
C9 C10 C11 C12 -4.3(3) . . . . ?
C10 C11 C12 C13 6.7(3) . . . . ?
C10 C11 C12 C15 -177.44(18) . . . . ?
C11 N3 C16 C15 -1.4(2) . . . . ?
C11 N3 C16 C17 178.68(19) . . . . ?
C11 C12 C13 C8 -3.0(3) . . . . ?
C11 C12 C15 C16 -4.0(2) . . . . ?
C11 C12 C15 C20 171.04(19) . . . . ?
C12 C15 C16 N3 3.3(2) . . . . ?
C12 C15 C16 C17 -176.71(17) . . . . ?
C12 C15 C20 C19 -177.78(18) . . . . ?
C13 C8 C9 C10 5.4(3) . . . . ?
C13 C12 C15 C16 171.00(19) . . . . ?
C13 C12 C15 C20 -14.0(3) . . . . ?
C14 N3 C11 C10 -0.3(3) . . . . ?
C14 N3 C11 C12 178.98(18) . . . . ?
C14 N3 C16 C15 178.41(18) . . . . ?
C14 N3 C16 C17 -1.6(3) . . . . ?
C15 C12 C13 C8 -177.42(19) . . . . ?
C15 C16 C17 C18 -5.1(3) . . . . ?
C16 N3 C11 C10 179.5(2) . . . . ?
C16 N3 C11 C12 -1.3(2) . . . . ?
C16 C15 C20 C19 -3.3(2) . . . . ?
C16 C17 C18 C19 -1.1(3) . . . . ?
C17 C18 C19 N4 -172.74(16) . . . . ?
C17 C18 C19 C20 5.2(3) . . . . ?
C18 C19 C20 C15 -2.8(3) . . . . ?
C19 N4 C21 N5 -174.01(16) . . . . ?
C19 N4 C22 C23 -5.4(3) . . . . ?
C19 N4 C22 C27 173.83(17) . . . . ?
C20 C15 C16 N3 -172.53(16) . . . . ?
C20 C15 C16 C17 7.4(3) . . . . ?
C21 N4 C19 C18 -144.30(18) . . . . ?
C21 N4 C19 C20 37.7(3) . . . . ?
C21 N4 C22 C23 -179.1(2) . . . . ?
C21 N4 C22 C27 0.08(19) . . . . ?
C21 N5 C27 C22 -0.2(2) . . . . ?
C21 N5 C27 C26 180.0(2) . . . . ?
C22 N4 C19 C18 43.2(3) . . . . ?
C22 N4 C19 C20 -134.81(19) . . . . ?
C22 N4 C21 N5 -0.2(2) . . . . ?
C22 C23 C24 C25 -1.1(3) . . . . ?
C23 C22 C27 N5 179.36(18) . . . . ?
C23 C22 C27 C26 -0.7(3) . . . . ?
C23 C24 C25 C26 0.0(4) . . . . ?
C24 C25 C26 C27 0.8(4) . . . . ?
C25 C26 C27 N5 179.4(2) . . . . ?
C25 C26 C27 C22 -0.4(3) . . . . ?
C27 N5 C21 N4 0.2(2) . . . . ?
C27 C22 C23 C24 1.5(3) . . . . ?
C28 C29 C30 N7 -0.3(5) . . . . ?
C28 C29 C30 C31 179.10(16) . . . 7_667 ?
C28 C29 C31 N6 3.9(4) . . . . ?
C28 C29 C31 C30 -179.11(16) . . . 7_667 ?
C30 C29 C31 N6 -176.5(4) . . . . ?
C30 C29 C31 C30 0.5(3) . . . 7_667 ?
C31 C29 C30 N7 -179.9(4) . . . . ?
C31 C29 C30 C31 -0.5(3) . . . 7_667 ?
C32 C33 C34 C35 173.6(2) . . . . ?
C33 C34 C35 N8 -164.1(3) . . . . ?
C33 C34 C35 C33 -0.7(4) . . . 2_756 ?
C35 C33 C34 C35 -2.7(3) 2_756 . . . ?
