#------------------------------------------------------------------------------
#$Date: 2021-11-03 02:00:04 +0200 (Wed, 03 Nov 2021) $
#$Revision: 270219 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/86/7708672.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_7708672
loop_
_publ_author_name
'Chang, Guoliang'
'Zhang, Peng'
'Yang, Wenjing'
'Dong, Yanhong'
'Xie, Shangqing'
'Sun, Hongjian'
'Li, Xiaoyan'
'Fuhr, Olaf'
'Fenske, Dieter'
_publ_section_title
;
 Synthesis of Silyl Iron Dinitrogen Complexes for Activation of Dihydrogen
 and Catalytic Silylation of Dinitrogen
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D1DT02832D
_journal_year                    2021
_chemical_formula_moiety         'C34 H30 Cd N4 O10'
_chemical_formula_sum            'C34 H30 Cd N4 O10'
_chemical_formula_weight         767.02
_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
_atom_sites_solution_primary     dual
_audit_block_doi                 10.5517/ccdc.csd.cc222wgj
_audit_creation_date             2018-09-30
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-04-11 deposited with the CCDC.	2021-11-02 downloaded from the CCDC.
;
_cell_angle_alpha                94.724(3)
_cell_angle_beta                 95.303(3)
_cell_angle_gamma                98.275(3)
_cell_formula_units_Z            2
_cell_length_a                   9.8116(9)
_cell_length_b                   12.6840(12)
_cell_length_c                   13.3634(13)
_cell_measurement_reflns_used    5101
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22.271
_cell_measurement_theta_min      3.076
_cell_volume                     1631.0(3)
_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)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.1102
_diffrn_reflns_av_unetI/netI     0.1018
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            29745
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.009
_diffrn_reflns_theta_max         25.009
_diffrn_reflns_theta_min         3.058
_exptl_absorpt_coefficient_mu    0.735
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6990
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0811 before and 0.0708 after correction.
The Ratio of minimum to maximum transmission is 0.9375.
The λ/2 correction factor is Not present.
;
_exptl_crystal_density_diffrn    1.562
_exptl_crystal_description       block
_exptl_crystal_F_000             780
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.427
_refine_diff_density_min         -0.424
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     450
_refine_ls_number_reflns         5731
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.0925
_refine_ls_R_factor_gt           0.0487
_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)+(0.0279P)²+0.4520P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0715
_refine_ls_wR_factor_ref         0.0821
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4026
_reflns_number_total             5731
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt02832d2.cif
_cod_data_source_block           666
_cod_database_code               7708672
_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   0.885
_shelx_estimated_absorpt_t_min   0.873
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, H7 of O7, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, H9 of O9
2. Restrained distances
 H7-O7
 0.84 with sigma of 0.02
3.a Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C21(H21A,H21B)
3.b Aromatic/amide H refined with riding coordinates:
 N2(H2), N3(H3), C3(H3A), C5(H5), C7(H7A), C11(H11), C12(H12), C15(H15),
 C17(H17), C19(H19), C23(H23), C24(H24)
3.c Idealised Me refined as rotating group:
 C25(H25A,H25B,H25C), C29(H29A,H29B,H29C), C30(H30A,H30B,H30C), C34(H34A,H34B,
 H34C)
3.d Idealised tetrahedral OH refined as rotating group:
 O9(H9)
;
_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 0.98048(3) 0.66560(3) 0.26990(2) 0.02270(11) Uani 1 1 d . . . . .
O1 O 0.9447(4) 0.4890(3) 0.2417(2) 0.0543(10) Uani 1 1 d . . . . .
O2 O 0.8464(3) 0.3794(2) 0.3437(2) 0.0416(8) Uani 1 1 d . . . . .
O3 O 1.0251(3) 0.3574(2) -0.0978(2) 0.0423(9) Uani 1 1 d . . . . .
O4 O 0.9773(3) 0.1880(2) -0.1514(2) 0.0325(8) Uani 1 1 d . . . . .
O5 O 0.8212(3) 0.0171(2) 0.1656(2) 0.0338(8) Uani 1 1 d . . . . .
O6 O 0.9695(3) 0.6503(2) 0.4461(2) 0.0345(8) Uani 1 1 d . . . . .
O7 O 0.8089(3) 0.5161(3) 0.4741(2) 0.0423(9) Uani 1 1 d D . . . .
H7 H 0.831(4) 0.475(3) 0.427(3) 0.051 Uiso 1 1 d DR . . . .
O8 O 0.9552(3) 1.0072(2) 0.6434(2) 0.0418(9) Uani 1 1 d . . . . .
O9 O 0.8561(4) 0.9982(2) 0.7870(2) 0.0481(9) Uani 1 1 d . . . . .
H9 H 0.8950 1.0603 0.7987 0.072 Uiso 1 1 calc GR . . . .
O10 O 0.6653(3) 0.6163(2) 0.8047(2) 0.0495(10) Uani 1 1 d . . . . .
N1 N 0.2064(3) 0.7105(3) 0.3318(3) 0.0288(9) Uani 1 1 d . . . . .
N2 N 0.2452(3) 0.7158(3) 0.4324(3) 0.0329(9) Uani 1 1 d . . . . .
H2 H 0.1875 0.7056 0.4767 0.039 Uiso 1 1 calc R . . . .
N3 N 0.7990(3) 0.8422(3) 0.3379(3) 0.0304(9) Uani 1 1 d . . . . .
H3 H 0.8734 0.8882 0.3431 0.036 Uiso 1 1 calc R . . . .
N4 N 0.7897(3) 0.7395(3) 0.2974(2) 0.0255(9) Uani 1 1 d . . . . .
C1 C 0.8976(5) 0.3994(4) 0.2633(3) 0.0313(11) Uani 1 1 d . . . . .
C2 C 0.9013(4) 0.3068(3) 0.1864(3) 0.0252(10) Uani 1 1 d . . . . .
C3 C 0.8586(4) 0.2025(3) 0.2069(3) 0.0268(11) Uani 1 1 d . . . . .
H3A H 0.8282 0.1896 0.2692 0.032 Uiso 1 1 calc R . . . .
C4 C 0.8607(4) 0.1177(3) 0.1356(3) 0.0254(11) Uani 1 1 d . . . . .
C5 C 0.9055(4) 0.1363(3) 0.0430(3) 0.0252(10) Uani 1 1 d . . . . .
H5 H 0.9075 0.0791 -0.0048 0.030 Uiso 1 1 calc R . . . .
C6 C 0.9478(4) 0.2405(3) 0.0209(3) 0.0223(10) Uani 1 1 d . . . . .
C7 C 0.9465(4) 0.3253(3) 0.0932(3) 0.0261(10) Uani 1 1 d . . . . .
H7A H 0.9762 0.3950 0.0791 0.031 Uiso 1 1 calc R . . . .
C8 C 0.9880(4) 0.2624(4) -0.0822(3) 0.0257(10) Uani 1 1 d . . . . .
C9 C 0.7534(5) -0.0646(3) 0.0886(3) 0.0362(12) Uani 1 1 d . . . . .
H9A H 0.7324 -0.1318 0.1179 0.043 Uiso 1 1 calc R . . . .
H9B H 0.8146 -0.0749 0.0368 0.043 Uiso 1 1 calc R . . . .
C10 C 0.6215(4) -0.0328(3) 0.0420(3) 0.0285(11) Uani 1 1 d . . . . .
C11 C 0.5186(5) -0.0129(4) 0.1004(3) 0.0398(13) Uani 1 1 d . . . . .
H11 H 0.5302 -0.0209 0.1690 0.048 Uiso 1 1 calc R . . . .
C12 C 0.6014(5) -0.0188(4) -0.0600(3) 0.0383(12) Uani 1 1 d . . . . .
H12 H 0.6698 -0.0309 -0.1014 0.046 Uiso 1 1 calc R . . . .
C13 C 0.8772(4) 0.6097(4) 0.4941(3) 0.0272(11) Uani 1 1 d . . . . .
C14 C 0.8366(4) 0.6717(3) 0.5840(3) 0.0226(10) Uani 1 1 d . . . . .
C15 C 0.7647(4) 0.6190(3) 0.6531(3) 0.0298(11) Uani 1 1 d . . . . .
H15 H 0.7372 0.5453 0.6425 0.036 Uiso 1 1 calc R . . . .
C16 C 0.7332(4) 0.6761(3) 0.7392(3) 0.0302(11) Uani 1 1 d . . . . .
C17 C 0.7708(4) 0.7855(3) 0.7540(3) 0.0298(11) Uani 1 1 d . . . . .
H17 H 0.7487 0.8236 0.8113 0.036 Uiso 1 1 calc R . . . .
C18 C 0.8417(4) 0.8390(3) 0.6834(3) 0.0261(10) Uani 1 1 d . . . . .
C19 C 0.8757(4) 0.7814(3) 0.5983(3) 0.0275(11) Uani 1 1 d . . . . .
H19 H 0.9246 0.8167 0.5514 0.033 Uiso 1 1 calc R . . . .
C20 C 0.8906(4) 0.9562(4) 0.7008(3) 0.0302(11) Uani 1 1 d . . . . .
C21 C 0.6407(5) 0.6687(4) 0.8989(3) 0.0459(14) Uani 1 1 d . . . . .
H21A H 0.5837 0.7239 0.8877 0.055 Uiso 1 1 calc R . . . .
H21B H 0.7276 0.7014 0.9370 0.055 Uiso 1 1 calc R . . . .
C22 C 0.5678(5) 0.5837(4) 0.9546(3) 0.0389(13) Uani 1 1 d . . . . .
C23 C 0.6396(5) 0.5084(4) 0.9944(3) 0.0452(14) Uani 1 1 d . . . . .
H23 H 0.7345 0.5140 0.9907 0.054 Uiso 1 1 calc R . . . .
C24 C 0.4274(5) 0.5746(4) 0.9606(3) 0.0424(13) Uani 1 1 d . . . . .
H24 H 0.3778 0.6249 0.9340 0.051 Uiso 1 1 calc R . . . .
C25 C 0.4488(5) 0.7429(4) 0.5614(3) 0.0526(15) Uani 1 1 d . . . . .
H25A H 0.5216 0.8031 0.5740 0.079 Uiso 1 1 calc GR . . . .
H25B H 0.4868 0.6782 0.5704 0.079 Uiso 1 1 calc GR . . . .
H25C H 0.3810 0.7502 0.6079 0.079 Uiso 1 1 calc GR . . . .
C26 C 0.3821(4) 0.7383(4) 0.4557(3) 0.0318(11) Uani 1 1 d . . . . .
C27 C 0.4389(4) 0.7503(3) 0.3665(3) 0.0243(10) Uani 1 1 d . . . . .
C28 C 0.3258(4) 0.7318(3) 0.2910(3) 0.0249(10) Uani 1 1 d . . . . .
C29 C 0.3304(5) 0.7329(4) 0.1796(3) 0.0489(14) Uani 1 1 d . . . . .
H29A H 0.2742 0.6696 0.1455 0.073 Uiso 1 1 calc GR . . . .
H29B H 0.4243 0.7345 0.1642 0.073 Uiso 1 1 calc GR . . . .
H29C H 0.2957 0.7951 0.1577 0.073 Uiso 1 1 calc GR . . . .
C30 C 0.6094(5) 0.5806(3) 0.2705(4) 0.0484(14) Uani 1 1 d . . . . .
H30A H 0.5359 0.5755 0.2169 0.073 Uiso 1 1 calc GR . . . .
H30B H 0.5758 0.5442 0.3256 0.073 Uiso 1 1 calc GR . . . .
H30C H 0.6843 0.5482 0.2464 0.073 Uiso 1 1 calc GR . . . .
C31 C 0.6593(4) 0.6951(3) 0.3055(3) 0.0234(10) Uani 1 1 d . . . . .
C32 C 0.5861(4) 0.7706(3) 0.3496(3) 0.0240(10) Uani 1 1 d . . . . .
C33 C 0.6782(4) 0.8640(3) 0.3690(3) 0.0287(11) Uani 1 1 d . . . . .
C34 C 0.6657(5) 0.9724(4) 0.4153(4) 0.0582(16) Uani 1 1 d . . . . .
H34A H 0.7080 0.9818 0.4838 0.087 Uiso 1 1 calc GR . . . .
H34B H 0.5696 0.9798 0.4144 0.087 Uiso 1 1 calc GR . . . .
H34C H 0.7114 1.0256 0.3776 0.087 Uiso 1 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'
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_
_citation_id
_citation_doi
_citation_year
1 10.1016/j.jssc.2019.07.029 2019
2 10.1039/C9RA05167H 2019
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 O3 78.65(11) . 2_765 ?
O1 Cd1 O4 131.68(10) . 2_765 ?
O1 Cd1 O6 89.53(11) . . ?
O1 Cd1 N1 105.58(13) . 1_655 ?
O1 Cd1 N4 114.80(13) . . ?
O3 Cd1 O4 53.15(10) 2_765 2_765 ?
O3 Cd1 O6 168.00(10) 2_765 . ?
O6 Cd1 O4 138.76(10) . 2_765 ?
N1 Cd1 O3 106.68(12) 1_655 2_765 ?
N1 Cd1 O4 87.22(11) 1_655 2_765 ?
N1 Cd1 O6 78.30(11) 1_655 . ?
N4 Cd1 O3 104.56(12) . 2_765 ?
N4 Cd1 O4 83.99(10) . 2_765 ?
N4 Cd1 O6 78.42(11) . . ?
N4 Cd1 N1 132.69(12) . 1_655 ?
C1 O1 Cd1 152.0(3) . . ?
C8 O3 Cd1 98.7(3) . 2_765 ?
C8 O4 Cd1 86.2(3) . 2_765 ?
C4 O5 C9 116.9(3) . . ?
C13 O6 Cd1 132.3(3) . . ?
C13 O7 H7 119(3) . . ?
C20 O9 H9 109.5 . . ?
C16 O10 C21 118.2(3) . . ?
N2 N1 Cd1 120.7(2) . 1_455 ?
C28 N1 Cd1 135.0(3) . 1_455 ?
C28 N1 N2 104.3(3) . . ?
N1 N2 H2 123.5 . . ?
C26 N2 N1 113.1(3) . . ?
C26 N2 H2 123.5 . . ?
N4 N3 H3 123.9 . . ?
C33 N3 H3 123.9 . . ?
C33 N3 N4 112.3(3) . . ?
N3 N4 Cd1 121.5(2) . . ?
C31 N4 Cd1 131.4(3) . . ?
C31 N4 N3 104.9(3) . . ?
O1 C1 O2 125.4(4) . . ?
O1 C1 C2 116.9(4) . . ?
O2 C1 C2 117.7(4) . . ?
C3 C2 C1 120.8(4) . . ?
C3 C2 C7 119.3(4) . . ?
C7 C2 C1 119.9(4) . . ?
C2 C3 H3A 119.7 . . ?
C4 C3 C2 120.6(4) . . ?
C4 C3 H3A 119.7 . . ?
C3 C4 O5 115.7(4) . . ?
C5 C4 O5 124.3(4) . . ?
C5 C4 C3 120.0(4) . . ?
C4 C5 H5 120.0 . . ?
C4 C5 C6 120.1(4) . . ?
C6 C5 H5 120.0 . . ?
C5 C6 C8 120.6(4) . . ?
C7 C6 C5 119.6(4) . . ?
C7 C6 C8 119.7(4) . . ?
C2 C7 C6 120.4(4) . . ?
C2 C7 H7A 119.8 . . ?
C6 C7 H7A 119.8 . . ?
O3 C8 O4 121.3(4) . . ?
O3 C8 C6 117.9(4) . . ?
O4 C8 C6 120.7(4) . . ?
O5 C9 H9A 109.6 . . ?
O5 C9 H9B 109.6 . . ?
O5 C9 C10 110.2(3) . . ?
H9A C9 H9B 108.1 . . ?
C10 C9 H9A 109.6 . . ?
C10 C9 H9B 109.6 . . ?
C11 C10 C9 120.6(4) . . ?
C11 C10 C12 117.6(4) . . ?
C12 C10 C9 121.8(4) . . ?
C10 C11 H11 119.2 . . ?
C10 C11 C12 121.7(4) . 2_655 ?
C12 C11 H11 119.2 2_655 . ?
C10 C12 H12 119.6 . . ?
C11 C12 C10 120.7(4) 2_655 . ?
C11 C12 H12 119.6 2_655 . ?
O6 C13 O7 125.5(4) . . ?
O6 C13 C14 120.3(4) . . ?
O7 C13 C14 114.2(4) . . ?
C15 C14 C13 119.9(4) . . ?
C15 C14 C19 120.5(4) . . ?
C19 C14 C13 119.6(4) . . ?
C14 C15 H15 120.1 . . ?
C14 C15 C16 119.8(4) . . ?
C16 C15 H15 120.1 . . ?
O10 C16 C15 115.4(4) . . ?
O10 C16 C17 124.3(4) . . ?
C17 C16 C15 120.3(4) . . ?
C16 C17 H17 120.1 . . ?
C16 C17 C18 119.9(4) . . ?
C18 C17 H17 120.1 . . ?
C17 C18 C19 119.8(4) . . ?
C17 C18 C20 120.8(4) . . ?
C19 C18 C20 119.3(4) . . ?
C14 C19 C18 119.8(4) . . ?
C14 C19 H19 120.1 . . ?
C18 C19 H19 120.1 . . ?
O8 C20 O9 123.9(4) . . ?
O8 C20 C18 124.2(4) . . ?
O9 C20 C18 112.0(4) . . ?
O10 C21 H21A 110.5 . . ?
O10 C21 H21B 110.5 . . ?
O10 C21 C22 106.1(3) . . ?
H21A C21 H21B 108.7 . . ?
C22 C21 H21A 110.5 . . ?
C22 C21 H21B 110.5 . . ?
C23 C22 C21 119.8(5) . . ?
C24 C22 C21 121.0(5) . . ?
C24 C22 C23 119.1(4) . . ?
C22 C23 H23 119.6 . . ?
C24 C23 C22 120.7(5) 2_667 . ?
C24 C23 H23 119.6 2_667 . ?
C22 C24 H24 119.9 . . ?
C23 C24 C22 120.2(5) 2_667 . ?
C23 C24 H24 119.9 2_667 . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C26 C25 H25A 109.5 . . ?
C26 C25 H25B 109.5 . . ?
C26 C25 H25C 109.5 . . ?
N2 C26 C25 122.4(4) . . ?
N2 C26 C27 106.6(4) . . ?
C27 C26 C25 130.9(4) . . ?
C26 C27 C28 105.3(4) . . ?
C26 C27 C32 128.6(4) . . ?
C28 C27 C32 126.0(4) . . ?
N1 C28 C27 110.7(4) . . ?
N1 C28 C29 122.0(4) . . ?
C27 C28 C29 127.3(4) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C31 C30 H30A 109.5 . . ?
C31 C30 H30B 109.5 . . ?
C31 C30 H30C 109.5 . . ?
N4 C31 C30 121.1(4) . . ?
N4 C31 C32 110.5(4) . . ?
C32 C31 C30 128.4(4) . . ?
C31 C32 C27 125.0(4) . . ?
C33 C32 C27 129.1(4) . . ?
C33 C32 C31 105.9(3) . . ?
N3 C33 C32 106.4(4) . . ?
N3 C33 C34 121.0(4) . . ?
C32 C33 C34 132.6(4) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
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 2.212(3) . ?
Cd1 O3 2.289(3) 2_765 ?
Cd1 O4 2.552(3) 2_765 ?
Cd1 O6 2.389(3) . ?
Cd1 N1 2.268(3) 1_655 ?
Cd1 N4 2.257(3) . ?
O1 C1 1.231(5) . ?
O2 C1 1.257(5) . ?
O3 Cd1 2.289(3) 2_765 ?
O3 C8 1.247(5) . ?
O4 Cd1 2.552(3) 2_765 ?
O4 C8 1.252(5) . ?
O5 C4 1.382(5) . ?
O5 C9 1.441(5) . ?
O6 C13 1.235(5) . ?
O7 H7 0.852(19) . ?
O7 C13 1.271(5) . ?
O8 C20 1.208(5) . ?
O9 H9 0.8200 . ?
O9 C20 1.322(5) . ?
O10 C16 1.363(5) . ?
O10 C21 1.431(5) . ?
N1 Cd1 2.268(3) 1_455 ?
N1 N2 1.357(4) . ?
N1 C28 1.339(5) . ?
N2 H2 0.8600 . ?
N2 C26 1.334(5) . ?
N3 H3 0.8600 . ?
N3 N4 1.356(4) . ?
N3 C33 1.349(5) . ?
N4 C31 1.339(5) . ?
C1 C2 1.502(6) . ?
C2 C3 1.386(5) . ?
C2 C7 1.387(5) . ?
C3 H3A 0.9300 . ?
C3 C4 1.381(5) . ?
C4 C5 1.378(5) . ?
C5 H5 0.9300 . ?
C5 C6 1.391(5) . ?
C6 C7 1.387(5) . ?
C6 C8 1.504(5) . ?
C7 H7A 0.9300 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C10 1.505(6) . ?
C10 C11 1.371(6) . ?
C10 C12 1.388(6) . ?
C11 H11 0.9300 . ?
C11 C12 1.376(6) 2_655 ?
C12 C11 1.376(6) 2_655 ?
C12 H12 0.9300 . ?
C13 C14 1.498(5) . ?
C14 C15 1.372(5) . ?
C14 C19 1.382(5) . ?
C15 H15 0.9300 . ?
C15 C16 1.392(5) . ?
C16 C17 1.377(5) . ?
C17 H17 0.9300 . ?
C17 C18 1.388(5) . ?
C18 C19 1.393(5) . ?
C18 C20 1.488(6) . ?
C19 H19 0.9300 . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 C22 1.495(6) . ?
C22 C23 1.378(6) . ?
C22 C24 1.376(6) . ?
C23 H23 0.9300 . ?
C23 C24 1.371(6) 2_667 ?
C24 C23 1.371(6) 2_667 ?
C24 H24 0.9300 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C25 C26 1.494(6) . ?
C26 C27 1.373(5) . ?
C27 C28 1.408(5) . ?
C27 C32 1.472(5) . ?
C28 C29 1.495(5) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C30 C31 1.486(5) . ?
C31 C32 1.402(5) . ?
C32 C33 1.372(5) . ?
C33 C34 1.487(6) . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
