#------------------------------------------------------------------------------
#$Date: 2021-12-07 05:10:17 +0200 (Tue, 07 Dec 2021) $
#$Revision: 271181 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/27/7242730.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_7242730
loop_
_publ_author_name
'Qi, Lei'
'Wang, Mei'
'Li, Xinheng'
_publ_section_title
;
 Graphene-induced growth of Co3O4 nanoplates with modulable oxygen
 vacancies for improved OER properties
;
_journal_issue                   45
_journal_name_full               CrystEngComm
_journal_page_first              7928
_journal_page_last               7931
_journal_paper_doi               10.1039/D1CE00255D
_journal_volume                  23
_journal_year                    2021
_chemical_formula_moiety         'C51 H35 Cd2 N5 O13'
_chemical_formula_sum            'C51 H35 Cd2 N5 O13'
_chemical_formula_weight         1150.64
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2019-11-29
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-01-25 deposited with the CCDC.	2021-04-28 downloaded from the CCDC.
;
_cell_angle_alpha                96.4670(10)
_cell_angle_beta                 94.2360(10)
_cell_angle_gamma                96.3730(10)
_cell_formula_units_Z            2
_cell_length_a                   10.5809(4)
_cell_length_b                   14.2423(5)
_cell_length_c                   15.2337(5)
_cell_measurement_reflns_used    9103
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      27.52
_cell_measurement_theta_min      3.05
_cell_volume                     2258.27(14)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_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      273.15
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0267
_diffrn_reflns_av_unetI/netI     0.0258
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            47853
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.561
_diffrn_reflns_theta_min         2.906
_exptl_absorpt_coefficient_mu    1.017
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6332
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0713 before and 0.0456 after correction.
The Ratio of minimum to maximum transmission is 0.8492.
The λ/2 correction factor is Not present.
;
_exptl_crystal_density_diffrn    1.692
_exptl_crystal_description       block
_exptl_crystal_F_000             1152
_exptl_crystal_size_max          0.381
_exptl_crystal_size_mid          0.292
_exptl_crystal_size_min          0.111
_refine_diff_density_max         0.447
_refine_diff_density_min         -1.396
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     651
_refine_ls_number_reflns         10394
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0386
_refine_ls_R_factor_gt           0.0292
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0341P)²+2.2364P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0719
_refine_ls_wR_factor_ref         0.0757
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8857
_reflns_number_total             10394
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1ce00255d2.cif
_cod_data_source_block           ww
_cod_depositor_comments
'Adding full bibliography for 7242729--7242730.cif.'
_cod_database_code               7242730
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 O1W-H1WB
 0.86 with sigma of 0.02
 O1W-H1WA
 0.86 with sigma of 0.02
3.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C7(H7), C9(H9), C11(H11), C12(H12), C13(H13),
 C15(H15), C16(H16), C18(H18), C19(H19), C23(H23), C24(H24), C26(H26), C27(H27),
  C29(H29), C30(H30), C31(H31), C33(H33), C35(H35), C36(H36), C38(H38),
 C39(H39), C41(H41), C42(H42), C43(H43), C45(H45), C47(H47), C49(H49), C50(H50),
  C51(H51), C48(H48)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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 1.0000 0.5000 0.0000 0.01782(6) Uani 1 2 d S T P . .
Cd2 Cd 0.70053(2) 0.39814(2) 0.06763(2) 0.02452(5) Uani 1 1 d . . . . .
Cd3 Cd -0.5000 0.0000 0.0000 0.03375(7) Uani 1 2 d S T P . .
O1 O 1.5136(2) 0.09285(14) 0.13647(13) 0.0400(5) Uani 1 1 d . . . . .
O1W O -0.4640(3) -0.13255(19) 0.06655(17) 0.0559(6) Uani 1 1 d D . . . .
H1WA H -0.525(3) -0.178(2) 0.059(3) 0.086(15) Uiso 1 1 d D . . . .
H1WB H -0.473(5) -0.105(4) 0.119(2) 0.12(2) Uiso 1 1 d D . . . .
O2 O 1.4835(3) -0.02661(15) 0.21656(16) 0.0618(7) Uani 1 1 d . . . . .
O3 O 1.5735(2) 0.3175(2) 0.52462(18) 0.0766(9) Uani 1 1 d . . . . .
O4 O 1.1315(2) 0.37010(19) 0.53674(13) 0.0538(6) Uani 1 1 d . . . . .
O5 O 0.99859(17) 0.43936(13) 0.13569(11) 0.0328(4) Uani 1 1 d . . . . .
O6 O 0.82517(19) 0.34832(15) 0.16544(14) 0.0432(5) Uani 1 1 d . . . . .
O7 O 0.88836(17) 0.61088(12) 0.05428(12) 0.0315(4) Uani 1 1 d . . . . .
O8 O 0.7128(2) 0.54989(13) 0.11093(13) 0.0391(5) Uani 1 1 d . . . . .
O9 O 0.7891(3) 0.97305(14) 0.30288(13) 0.0553(7) Uani 1 1 d . . . . .
O10 O 0.8298(3) 1.19020(15) 0.55539(14) 0.0662(8) Uani 1 1 d . . . . .
O11 O 0.6638(2) 1.28848(15) 0.94326(14) 0.0534(6) Uani 1 1 d . . . . .
O12 O 0.81272(16) 1.40541(12) 0.94207(11) 0.0295(4) Uani 1 1 d . . . . .
N00A N 0.31006(19) 0.31635(15) 0.12729(14) 0.0291(5) Uani 1 1 d . . . . .
N00G N -0.0949(2) 0.11381(16) 0.05713(16) 0.0362(5) Uani 1 1 d . . . . .
N00N N -0.2885(2) 0.04869(19) 0.00643(17) 0.0435(6) Uani 1 1 d . . . . .
N008 N 0.4991(2) 0.37681(15) 0.09749(15) 0.0301(5) Uani 1 1 d . . . . .
C1 C 0.7483(2) 1.33022(17) 0.90353(16) 0.0257(5) Uani 1 1 d . . . . .
C2 C 0.7700(3) 1.29333(17) 0.81198(16) 0.0285(5) Uani 1 1 d . . . . .
C3 C 0.6937(3) 1.2134(2) 0.7691(2) 0.0522(9) Uani 1 1 d . . . . .
H3 H 0.6288 1.1840 0.7982 0.063 Uiso 1 1 calc R . . . .
C4 C 0.7125(4) 1.1770(2) 0.6842(2) 0.0635(11) Uani 1 1 d . . . . .
H4 H 0.6607 1.1235 0.6559 0.076 Uiso 1 1 calc R . . . .
C5 C 0.8085(3) 1.2203(2) 0.64183(18) 0.0447(8) Uani 1 1 d . . . . .
C6 C 0.8839(3) 1.30046(19) 0.68177(17) 0.0376(7) Uani 1 1 d . . . . .
H6 H 0.9475 1.3300 0.6517 0.045 Uiso 1 1 calc R . . . .
C7 C 0.8648(3) 1.33712(18) 0.76713(16) 0.0301(6) Uani 1 1 d . . . . .
H7 H 0.9158 1.3914 0.7945 0.036 Uiso 1 1 calc R . . . .
C8 C 0.8225(3) 1.0946(2) 0.52423(18) 0.0389(7) Uani 1 1 d . . . . .
C9 C 0.8004(3) 1.07516(19) 0.43330(17) 0.0326(6) Uani 1 1 d . . . . .
H9 H 0.7831 1.1229 0.3989 0.039 Uiso 1 1 calc R . . . .
C10 C 0.8046(3) 0.98342(19) 0.39458(17) 0.0328(6) Uani 1 1 d . . . . .
C11 C 0.8261(3) 0.9109(2) 0.44430(19) 0.0384(6) Uani 1 1 d . . . . .
H11 H 0.8271 0.8491 0.4173 0.046 Uiso 1 1 calc R . . . .
C12 C 0.8463(3) 0.9325(2) 0.53575(19) 0.0438(7) Uani 1 1 d . . . . .
H12 H 0.8611 0.8845 0.5704 0.053 Uiso 1 1 calc R . . . .
C13 C 0.8450(3) 1.0241(2) 0.57620(19) 0.0474(8) Uani 1 1 d . . . . .
H13 H 0.8589 1.0379 0.6375 0.057 Uiso 1 1 calc R . . . .
C14 C 0.7903(3) 0.88279(18) 0.25729(17) 0.0402(7) Uani 1 1 d . . . . .
C15 C 0.8962(3) 0.8654(2) 0.21477(19) 0.0410(7) Uani 1 1 d . . . . .
H15 H 0.9671 0.9112 0.2203 0.049 Uiso 1 1 calc R . . . .
C16 C 0.8970(3) 0.77909(18) 0.16357(18) 0.0342(6) Uani 1 1 d . . . . .
H16 H 0.9683 0.7671 0.1339 0.041 Uiso 1 1 calc R . . . .
C17 C 0.7923(2) 0.71032(17) 0.15602(16) 0.0266(5) Uani 1 1 d . . . . .
C18 C 0.6864(3) 0.7284(2) 0.20085(19) 0.0376(6) Uani 1 1 d . . . . .
H18 H 0.6164 0.6820 0.1971 0.045 Uiso 1 1 calc R . . . .
C19 C 0.6848(3) 0.8154(2) 0.2511(2) 0.0444(7) Uani 1 1 d . . . . .
H19 H 0.6135 0.8283 0.2805 0.053 Uiso 1 1 calc R . . . .
C20 C 0.7982(2) 0.61572(16) 0.10270(16) 0.0255(5) Uani 1 1 d . . . . .
C21 C 0.9360(2) 0.39189(17) 0.18532(16) 0.0266(5) Uani 1 1 d . . . . .
C22 C 0.9946(2) 0.38487(18) 0.27707(16) 0.0280(5) Uani 1 1 d . . . . .
C23 C 0.9307(3) 0.3270(2) 0.33109(19) 0.0414(7) Uani 1 1 d . . . . .
H23 H 0.8537 0.2910 0.3093 0.050 Uiso 1 1 calc R . . . .
C24 C 0.9799(3) 0.3222(2) 0.4167(2) 0.0480(8) Uani 1 1 d . . . . .
H24 H 0.9365 0.2829 0.4523 0.058 Uiso 1 1 calc R . . . .
C25 C 1.0927(3) 0.3754(2) 0.44901(17) 0.0383(6) Uani 1 1 d . . . . .
C26 C 1.1588(3) 0.4335(2) 0.39685(19) 0.0436(7) Uani 1 1 d . . . . .
H26 H 1.2356 0.4695 0.4190 0.052 Uiso 1 1 calc R . . . .
C27 C 1.1083(3) 0.4372(2) 0.31082(18) 0.0366(6) Uani 1 1 d . . . . .
H27 H 1.1524 0.4759 0.2751 0.044 Uiso 1 1 calc R . . . .
C28 C 1.2594(3) 0.3889(2) 0.56692(18) 0.0400(7) Uani 1 1 d . . . . .
C29 C 1.2908(4) 0.4487(2) 0.6439(2) 0.0505(8) Uani 1 1 d . . . . .
H29 H 1.2290 0.4799 0.6715 0.061 Uiso 1 1 calc R . . . .
C30 C 1.4160(4) 0.4619(3) 0.6798(2) 0.0561(9) Uani 1 1 d . . . . .
H30 H 1.4380 0.5018 0.7327 0.067 Uiso 1 1 calc R . . . .
C31 C 1.5081(3) 0.4178(2) 0.6395(2) 0.0463(7) Uani 1 1 d . . . . .
H31 H 1.5923 0.4277 0.6641 0.056 Uiso 1 1 calc R . . . .
C32 C 1.4741(3) 0.3582(2) 0.5614(2) 0.0445(7) Uani 1 1 d . . . . .
C33 C 1.3492(3) 0.3423(2) 0.52441(19) 0.0459(8) Uani 1 1 d . . . . .
H33 H 1.3264 0.3013 0.4723 0.055 Uiso 1 1 calc R . . . .
C34 C 1.5495(3) 0.2547(3) 0.4468(2) 0.0534(9) Uani 1 1 d . . . . .
C35 C 1.5955(3) 0.2832(2) 0.3718(2) 0.0502(8) Uani 1 1 d . . . . .
H35 H 1.6363 0.3446 0.3725 0.060 Uiso 1 1 calc R . . . .
C36 C 1.5813(3) 0.2203(2) 0.2945(2) 0.0412(7) Uani 1 1 d . . . . .
H36 H 1.6125 0.2400 0.2432 0.049 Uiso 1 1 calc R . . . .
C37 C 1.5214(3) 0.12887(19) 0.29264(19) 0.0338(6) Uani 1 1 d . . . . .
C38 C 1.4768(3) 0.1014(3) 0.3704(2) 0.0526(8) Uani 1 1 d . . . . .
H38 H 1.4369 0.0399 0.3705 0.063 Uiso 1 1 calc R . . . .
C39 C 1.4906(4) 0.1637(3) 0.4477(2) 0.0649(11) Uani 1 1 d . . . . .
H39 H 1.4605 0.1446 0.4995 0.078 Uiso 1 1 calc R . . . .
C40 C 1.5045(3) 0.05904(19) 0.20886(19) 0.0334(6) Uani 1 1 d . . . . .
C41 C 0.4295(2) 0.29825(19) 0.11131(19) 0.0331(6) Uani 1 1 d . . . . .
H41 H 0.4583 0.2388 0.1102 0.040 Uiso 1 1 calc R . . . .
C42 C 0.4211(2) 0.44774(19) 0.10395(17) 0.0305(5) Uani 1 1 d . . . . .
H42 H 0.4452 0.5111 0.0968 0.037 Uiso 1 1 calc R . . . .
C43 C 0.3040(2) 0.41121(19) 0.12230(18) 0.0324(6) Uani 1 1 d . . . . .
H43 H 0.2334 0.4439 0.1300 0.039 Uiso 1 1 calc R . . . .
C44 C 0.2107(2) 0.24881(19) 0.14928(18) 0.0306(5) Uani 1 1 d . . . . .
C45 C 0.1049(2) 0.21905(19) 0.09065(18) 0.0309(6) Uani 1 1 d . . . . .
H45 H 0.0961 0.2417 0.0359 0.037 Uiso 1 1 calc R . . . .
C46 C 0.0122(2) 0.15395(18) 0.11671(18) 0.0319(6) Uani 1 1 d . . . . .
C47 C 0.0272(3) 0.1254(2) 0.2001(2) 0.0413(7) Uani 1 1 d . . . . .
H47 H -0.0373 0.0834 0.2175 0.050 Uiso 1 1 calc R . . . .
N5 N 0.1290(3) 0.1548(2) 0.25687(18) 0.0485(7) Uani 1 1 d . . . . .
C49 C 0.2197(3) 0.2154(2) 0.2306(2) 0.0427(7) Uani 1 1 d . . . . .
H49 H 0.2925 0.2360 0.2689 0.051 Uiso 1 1 calc R . . . .
C50 C -0.0925(3) 0.0840(2) -0.0322(2) 0.0484(8) Uani 1 1 d . . . . .
H50 H -0.0221 0.0896 -0.0652 0.058 Uiso 1 1 calc R . . . .
C51 C -0.2103(3) 0.0456(3) -0.0616(2) 0.0511(8) Uani 1 1 d . . . . .
H51 H -0.2361 0.0203 -0.1200 0.061 Uiso 1 1 calc R . . . .
C48 C -0.2164(3) 0.0903(2) 0.0766(2) 0.0445(7) Uani 1 1 d . . . . .
H48 H -0.2449 0.1021 0.1326 0.053 Uiso 1 1 calc R . . . .
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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O5 Cd1 O5 180.0 2_765 . ?
O7 Cd1 O5 91.64(7) . 2_765 ?
O7 Cd1 O5 91.64(7) 2_765 . ?
O7 Cd1 O5 88.36(7) . . ?
O7 Cd1 O5 88.36(7) 2_765 2_765 ?
O7 Cd1 O7 180.0 . 2_765 ?
O7 Cd1 O12 90.22(7) . 1_544 ?
O7 Cd1 O12 89.78(6) . 2_776 ?
O7 Cd1 O12 90.22(6) 2_765 2_776 ?
O7 Cd1 O12 89.78(6) 2_765 1_544 ?
O12 Cd1 O5 86.89(6) 2_776 . ?
O12 Cd1 O5 93.11(6) 2_776 2_765 ?
O12 Cd1 O5 86.89(6) 1_544 2_765 ?
O12 Cd1 O5 93.11(6) 1_544 . ?
O12 Cd1 O12 180.0 2_776 1_544 ?
O6 Cd2 O8 103.29(8) . . ?
O6 Cd2 O11 110.06(9) . 1_544 ?
O6 Cd2 O12 106.16(7) . 1_544 ?
O6 Cd2 N008 111.82(8) . . ?
O6 Cd2 C1 110.74(8) . 1_544 ?
O8 Cd2 O11 142.23(8) . 1_544 ?
O8 Cd2 O12 98.52(7) . 1_544 ?
O8 Cd2 N008 91.28(8) . . ?
O8 Cd2 C1 122.13(7) . 1_544 ?
O11 Cd2 O12 55.80(6) 1_544 1_544 ?
O11 Cd2 C1 27.72(7) 1_544 1_544 ?
O12 Cd2 C1 28.07(6) 1_544 1_544 ?
N008 Cd2 O11 92.39(8) . 1_544 ?
N008 Cd2 O12 137.27(7) . 1_544 ?
N008 Cd2 C1 115.82(8) . 1_544 ?
O1 Cd3 O1 180.00(6) 1_355 2_655 ?
O1W Cd3 O1 91.48(9) 2_455 2_655 ?
O1W Cd3 O1 91.48(9) . 1_355 ?
O1W Cd3 O1 88.52(9) 2_455 1_355 ?
O1W Cd3 O1 88.52(9) . 2_655 ?
O1W Cd3 O1W 180.0 . 2_455 ?
N00N Cd3 O1 96.38(8) 2_455 1_355 ?
N00N Cd3 O1 83.62(8) 2_455 2_655 ?
N00N Cd3 O1 83.62(8) . 1_355 ?
N00N Cd3 O1 96.38(8) . 2_655 ?
N00N Cd3 O1W 88.39(10) . 2_455 ?
N00N Cd3 O1W 88.39(10) 2_455 . ?
N00N Cd3 O1W 91.61(10) 2_455 2_455 ?
N00N Cd3 O1W 91.61(10) . . ?
N00N Cd3 N00N 180.0 . 2_455 ?
C40 O1 Cd3 123.60(17) . 1_755 ?
Cd3 O1W H1WA 116(3) . . ?
Cd3 O1W H1WB 94(4) . . ?
H1WA O1W H1WB 102(5) . . ?
C32 O3 C34 119.7(2) . . ?
C25 O4 C28 120.3(2) . . ?
C21 O5 Cd1 146.56(17) . . ?
C21 O6 Cd2 119.11(17) . . ?
C20 O7 Cd1 136.82(16) . . ?
C20 O8 Cd2 130.01(16) . . ?
C10 O9 C14 118.3(2) . . ?
C5 O10 C8 121.5(2) . . ?
C1 O11 Cd2 93.58(15) . 1_566 ?
Cd1 O12 Cd2 101.57(6) 1_566 1_566 ?
C1 O12 Cd1 154.53(17) . 1_566 ?
C1 O12 Cd2 91.61(14) . 1_566 ?
C41 N00A C43 107.7(2) . . ?
C41 N00A C44 125.6(2) . . ?
C43 N00A C44 126.7(2) . . ?
C50 N00G C46 126.0(2) . . ?
C48 N00G C46 127.7(2) . . ?
C48 N00G C50 106.1(2) . . ?
C51 N00N Cd3 128.1(2) . . ?
C48 N00N Cd3 126.1(2) . . ?
C48 N00N C51 105.7(3) . . ?
C41 N008 Cd2 129.29(18) . . ?
C41 N008 C42 106.5(2) . . ?
C42 N008 Cd2 124.18(17) . . ?
O11 C1 Cd2 58.69(13) . 1_566 ?
O11 C1 O12 119.0(2) . . ?
O11 C1 C2 120.4(2) . . ?
O12 C1 Cd2 60.32(12) . 1_566 ?
O12 C1 C2 120.6(2) . . ?
C2 C1 Cd2 178.01(19) . 1_566 ?
C3 C2 C1 119.7(2) . . ?
C7 C2 C1 121.5(2) . . ?
C7 C2 C3 118.8(2) . . ?
C2 C3 H3 119.5 . . ?
C4 C3 C2 120.9(3) . . ?
C4 C3 H3 119.5 . . ?
C3 C4 H4 120.4 . . ?
C5 C4 C3 119.3(3) . . ?
C5 C4 H4 120.4 . . ?
C4 C5 O10 122.5(3) . . ?
C4 C5 C6 121.2(3) . . ?
C6 C5 O10 116.2(3) . . ?
C5 C6 H6 120.2 . . ?
C5 C6 C7 119.5(3) . . ?
C7 C6 H6 120.2 . . ?
C2 C7 H7 119.8 . . ?
C6 C7 C2 120.3(2) . . ?
C6 C7 H7 119.8 . . ?
C9 C8 O10 113.9(3) . . ?
C13 C8 O10 124.6(3) . . ?
C13 C8 C9 121.3(3) . . ?
C8 C9 H9 120.7 . . ?
C10 C9 C8 118.5(3) . . ?
C10 C9 H9 120.7 . . ?
C9 C10 O9 113.8(2) . . ?
C11 C10 O9 124.4(2) . . ?
C11 C10 C9 121.8(2) . . ?
C10 C11 H11 120.9 . . ?
C10 C11 C12 118.2(3) . . ?
C12 C11 H11 120.9 . . ?
C11 C12 H12 119.4 . . ?
C13 C12 C11 121.2(3) . . ?
C13 C12 H12 119.4 . . ?
C8 C13 C12 118.9(3) . . ?
C8 C13 H13 120.6 . . ?
C12 C13 H13 120.6 . . ?
C15 C14 O9 117.8(3) . . ?
C15 C14 C19 121.4(2) . . ?
C19 C14 O9 120.7(3) . . ?
C14 C15 H15 120.3 . . ?
C14 C15 C16 119.3(3) . . ?
C16 C15 H15 120.3 . . ?
C15 C16 H16 119.8 . . ?
C15 C16 C17 120.5(3) . . ?
C17 C16 H16 119.8 . . ?
C16 C17 C18 119.5(2) . . ?
C16 C17 C20 119.1(2) . . ?
C18 C17 C20 121.3(2) . . ?
C17 C18 H18 120.0 . . ?
C19 C18 C17 120.1(3) . . ?
C19 C18 H18 120.0 . . ?
C14 C19 C18 119.2(3) . . ?
C14 C19 H19 120.4 . . ?
C18 C19 H19 120.4 . . ?
O7 C20 C17 116.4(2) . . ?
O8 C20 O7 126.5(2) . . ?
O8 C20 C17 117.0(2) . . ?
O5 C21 O6 125.4(2) . . ?
O5 C21 C22 118.7(2) . . ?
O6 C21 C22 115.9(2) . . ?
C23 C22 C21 119.7(2) . . ?
C27 C22 C21 121.9(2) . . ?
C27 C22 C23 118.4(2) . . ?
C22 C23 H23 119.6 . . ?
C24 C23 C22 120.8(3) . . ?
C24 C23 H23 119.6 . . ?
C23 C24 H24 120.2 . . ?
C25 C24 C23 119.7(3) . . ?
C25 C24 H24 120.2 . . ?
C24 C25 O4 115.8(3) . . ?
C24 C25 C26 120.9(3) . . ?
C26 C25 O4 123.2(3) . . ?
C25 C26 H26 120.7 . . ?
C25 C26 C27 118.7(3) . . ?
C27 C26 H26 120.7 . . ?
C22 C27 C26 121.5(2) . . ?
C22 C27 H27 119.2 . . ?
C26 C27 H27 119.2 . . ?
C29 C28 O4 117.4(3) . . ?
C29 C28 C33 121.8(3) . . ?
C33 C28 O4 120.6(3) . . ?
C28 C29 H29 120.7 . . ?
C28 C29 C30 118.7(3) . . ?
C30 C29 H29 120.7 . . ?
C29 C30 H30 119.3 . . ?
C31 C30 C29 121.4(3) . . ?
C31 C30 H30 119.3 . . ?
C30 C31 H31 120.6 . . ?
C30 C31 C32 118.8(3) . . ?
C32 C31 H31 120.6 . . ?
O3 C32 C31 114.9(3) . . ?
O3 C32 C33 123.9(3) . . ?
C31 C32 C33 121.2(3) . . ?
C28 C33 C32 118.1(3) . . ?
C28 C33 H33 121.0 . . ?
C32 C33 H33 121.0 . . ?
C35 C34 O3 117.9(3) . . ?
C35 C34 C39 121.2(3) . . ?
C39 C34 O3 120.7(4) . . ?
C34 C35 H35 120.2 . . ?
C34 C35 C36 119.7(3) . . ?
C36 C35 H35 120.2 . . ?
C35 C36 H36 119.6 . . ?
C37 C36 C35 120.8(3) . . ?
C37 C36 H36 119.6 . . ?
C36 C37 C38 118.2(3) . . ?
C36 C37 C40 121.7(3) . . ?
C38 C37 C40 120.0(3) . . ?
C37 C38 H38 119.4 . . ?
C39 C38 C37 121.3(3) . . ?
C39 C38 H38 119.4 . . ?
C34 C39 C38 118.9(3) . . ?
C34 C39 H39 120.6 . . ?
C38 C39 H39 120.6 . . ?
O1 C40 C37 117.2(2) . . ?
O2 C40 O1 124.9(3) . . ?
O2 C40 C37 117.8(3) . . ?
N00A C41 H41 124.9 . . ?
N008 C41 N00A 110.3(2) . . ?
N008 C41 H41 124.9 . . ?
N008 C42 H42 125.3 . . ?
C43 C42 N008 109.4(2) . . ?
C43 C42 H42 125.3 . . ?
N00A C43 H43 126.9 . . ?
C42 C43 N00A 106.1(2) . . ?
C42 C43 H43 126.9 . . ?
C45 C44 N00A 120.4(2) . . ?
C45 C44 C49 120.0(2) . . ?
C49 C44 N00A 119.6(2) . . ?
C44 C45 H45 121.4 . . ?
C44 C45 C46 117.1(2) . . ?
C46 C45 H45 121.4 . . ?
C45 C46 N00G 120.6(2) . . ?
C47 C46 N00G 120.1(2) . . ?
C47 C46 C45 119.3(3) . . ?
C46 C47 H47 118.3 . . ?
N5 C47 C46 123.4(3) . . ?
N5 C47 H47 118.3 . . ?
C47 N5 C49 117.1(3) . . ?
C44 C49 H49 118.5 . . ?
N5 C49 C44 123.1(3) . . ?
N5 C49 H49 118.5 . . ?
N00G C50 H50 126.7 . . ?
C51 C50 N00G 106.6(3) . . ?
C51 C50 H50 126.7 . . ?
N00N C51 H51 124.9 . . ?
C50 C51 N00N 110.3(3) . . ?
C50 C51 H51 124.9 . . ?
N00G C48 H48 124.3 . . ?
N00N C48 N00G 111.3(3) . . ?
N00N C48 H48 124.3 . . ?
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 O5 2.3286(17) . ?
Cd1 O5 2.3286(17) 2_765 ?
Cd1 O7 2.1993(16) . ?
Cd1 O7 2.1993(16) 2_765 ?
Cd1 O12 2.3241(16) 2_776 ?
Cd1 O12 2.3241(16) 1_544 ?
Cd2 O6 2.1490(19) . ?
Cd2 O8 2.1742(18) . ?
Cd2 O11 2.2955(19) 1_544 ?
Cd2 O12 2.3306(17) 1_544 ?
Cd2 N008 2.207(2) . ?
Cd2 C1 2.681(2) 1_544 ?
Cd3 O1 2.3207(19) 2_655 ?
Cd3 O1 2.3207(19) 1_355 ?
Cd3 O1W 2.296(3) . ?
Cd3 O1W 2.296(3) 2_455 ?
Cd3 N00N 2.260(2) 2_455 ?
Cd3 N00N 2.260(2) . ?
O1 Cd3 2.3207(19) 1_755 ?
O1 C40 1.258(3) . ?
O1W H1WA 0.851(19) . ?
O1W H1WB 0.868(19) . ?
O2 C40 1.236(3) . ?
O3 C32 1.380(4) . ?
O3 C34 1.392(4) . ?
O4 C25 1.382(3) . ?
O4 C28 1.384(4) . ?
O5 C21 1.248(3) . ?
O6 C21 1.263(3) . ?
O7 C20 1.252(3) . ?
O8 C20 1.251(3) . ?
O9 C10 1.384(3) . ?
O9 C14 1.392(3) . ?
O10 C5 1.381(3) . ?
O10 C8 1.382(3) . ?
O11 Cd2 2.2955(19) 1_566 ?
O11 C1 1.250(3) . ?
O12 Cd1 2.3241(16) 1_566 ?
O12 Cd2 2.3305(17) 1_566 ?
O12 C1 1.262(3) . ?
N00A C41 1.351(3) . ?
N00A C43 1.370(3) . ?
N00A C44 1.430(3) . ?
N00G C46 1.422(3) . ?
N00G C50 1.382(4) . ?
N00G C48 1.355(4) . ?
N00N C51 1.373(4) . ?
N00N C48 1.308(4) . ?
N008 C41 1.316(3) . ?
N008 C42 1.373(3) . ?
C1 Cd2 2.681(2) 1_566 ?
C1 C2 1.478(3) . ?
C2 C3 1.388(4) . ?
C2 C7 1.385(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.375(4) . ?
C4 H4 0.9300 . ?
C4 C5 1.370(4) . ?
C5 C6 1.371(4) . ?
C6 H6 0.9300 . ?
C6 C7 1.384(3) . ?
C7 H7 0.9300 . ?
C8 C9 1.379(4) . ?
C8 C13 1.377(4) . ?
C9 H9 0.9300 . ?
C9 C10 1.378(4) . ?
C10 C11 1.376(4) . ?
C11 H11 0.9300 . ?
C11 C12 1.388(4) . ?
C12 H12 0.9300 . ?
C12 C13 1.380(4) . ?
C13 H13 0.9300 . ?
C14 C15 1.368(4) . ?
C14 C19 1.379(5) . ?
C15 H15 0.9300 . ?
C15 C16 1.381(4) . ?
C16 H16 0.9300 . ?
C16 C17 1.384(4) . ?
C17 C18 1.388(4) . ?
C17 C20 1.503(3) . ?
C18 H18 0.9300 . ?
C18 C19 1.384(4) . ?
C19 H19 0.9300 . ?
C21 C22 1.505(3) . ?
C22 C23 1.387(4) . ?
C22 C27 1.375(4) . ?
C23 H23 0.9300 . ?
C23 C24 1.381(4) . ?
C24 H24 0.9300 . ?
C24 C25 1.367(4) . ?
C25 C26 1.381(4) . ?
C26 H26 0.9300 . ?
C26 C27 1.387(4) . ?
C27 H27 0.9300 . ?
C28 C29 1.366(4) . ?
C28 C33 1.377(4) . ?
C29 H29 0.9300 . ?
C29 C30 1.380(5) . ?
C30 H30 0.9300 . ?
C30 C31 1.364(5) . ?
C31 H31 0.9300 . ?
C31 C32 1.381(4) . ?
C32 C33 1.382(4) . ?
C33 H33 0.9300 . ?
C34 C35 1.359(5) . ?
C34 C39 1.376(5) . ?
C35 H35 0.9300 . ?
C35 C36 1.385(4) . ?
C36 H36 0.9300 . ?
C36 C37 1.380(4) . ?
C37 C38 1.388(4) . ?
C37 C40 1.514(4) . ?
C38 H38 0.9300 . ?
C38 C39 1.380(5) . ?
C39 H39 0.9300 . ?
C41 H41 0.9300 . ?
C42 H42 0.9300 . ?
C42 C43 1.352(4) . ?
C43 H43 0.9300 . ?
C44 C45 1.375(4) . ?
C44 C49 1.376(4) . ?
C45 H45 0.9300 . ?
C45 C46 1.385(4) . ?
C46 C47 1.381(4) . ?
C47 H47 0.9300 . ?
C47 N5 1.328(4) . ?
N5 C49 1.333(4) . ?
C49 H49 0.9300 . ?
C50 H50 0.9300 . ?
C50 C51 1.328(4) . ?
C51 H51 0.9300 . ?
C48 H48 0.9300 . ?
