#------------------------------------------------------------------------------
#$Date: 2019-11-12 07:21:56 +0200 (Tue, 12 Nov 2019) $
#$Revision: 227649 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/02/18/2021810.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2021810
loop_
_publ_author_name
'Zhang, Yuchi'
'Wu, Yuanhua'
'He, Xin'
'Ma, Junhan'
'Shen, Xuan'
'Zhu, Dunru'
_publ_section_title
;
 Topological identification of the first uninodal 8-connected lsz MOF
 built from 2,2'-difluorobiphenyl-4,4'-dicarboxylate pillars and
 cadmium(II)--triazolate layers
;
_journal_coeditor_code           YF3133
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              256
_journal_page_last               262
_journal_paper_doi               10.1107/S2053229618001432
_journal_volume                  74
_journal_year                    2018
_chemical_formula_iupac
'[Cd6 (C14 H6 F2 O4)4 (C2 H2 N3)4 (C3 H7 N O)4]'
_chemical_formula_moiety         'C76 H60 Cd6 F8 N16 O20'
_chemical_formula_sum            'C76 H60 Cd6 F8 N16 O20'
_chemical_formula_weight         2343.80
_chemical_name_systematic
Poly[tetrakis(μ₄-2,2'-difluoro-4,4'-biphenyldicarboxylato-κ⁵O¹,O^1'^:O^1'^:O⁴:O^4'^)tetrakis(N,N-dimethylformamide-κO)tetrakis(μ₃-1,2,4-triazolato-κ³N¹:N²:N⁴)hexacadmium(II)]
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 107.1600(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.644(2)
_cell_length_b                   18.646(2)
_cell_length_c                   26.106(3)
_cell_measurement_reflns_used    9939
_cell_measurement_temperature    140(2)
_cell_measurement_theta_max      26.62
_cell_measurement_theta_min      2.29
_cell_volume                     8671.4(17)
_computing_cell_refinement
;
SAINT (Bruker, 2005)
;
_computing_data_collection
;
APEX2 (Bruker, 2005)
;
_computing_data_reduction
;
SAINT (Bruker, 2005)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg, 2010)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      140(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART APEXII CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0409
_diffrn_reflns_av_sigmaI/netI    0.0598
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            29781
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.58
_exptl_absorpt_coefficient_mu    1.539
_exptl_absorpt_correction_T_max  0.857
_exptl_absorpt_correction_T_min  0.758
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2005)
;
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.795
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4592
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.449
_refine_diff_density_min         -1.224
_refine_ls_abs_structure_details
;
Flack (1983), 6901 Friedel pairs
;
_refine_ls_abs_structure_Flack   0.03(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.107
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1193
_refine_ls_number_reflns         14537
_refine_ls_number_restraints     122
_refine_ls_restrained_S_all      1.107
_refine_ls_R_factor_all          0.0477
_refine_ls_R_factor_gt           0.0465
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0275P)²+114.9839P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1088
_refine_ls_wR_factor_ref         0.1095
_reflns_number_gt                14169
_reflns_number_total             14537
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            yf3133sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        8671.3(18)
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               2021810
loop_
_symmetry_equiv_pos_as_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'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd Cd1 0.96248(3) 0.69534(3) 1.04120(2) 0.01498(14) Uani d . 1 1 . .
Cd Cd2 0.87330(3) 0.87267(3) 1.01827(3) 0.01593(14) Uani d . 1 1 . .
Cd Cd3 0.80797(3) 1.03734(3) 1.06569(2) 0.01469(14) Uani d . 1 1 . .
Cd Cd4 1.05131(3) 1.28562(4) 1.04226(3) 0.01715(15) Uani d . 1 1 . .
Cd Cd5 0.86440(4) 1.36608(3) 1.01857(3) 0.01582(14) Uani d . 1 1 . .
Cd Cd6 0.71977(3) 1.45058(3) 1.06768(2) 0.01473(14) Uani d . 1 1 . .
C C1 0.9180(5) 0.7477(5) 1.1247(4) 0.0190(19) Uani d . 1 1 . .
C C2 0.8953(5) 0.7774(5) 1.1715(4) 0.024(2) Uani d . 1 1 . .
C C3 0.8390(6) 0.8287(5) 1.1639(4) 0.024(2) Uani d . 1 1 K .
H H3A 0.8118 0.8437 1.1288 0.029 Uiso calc R 1 1 . .
C C4 0.8233(6) 0.8572(5) 1.2079(4) 0.027(2) Uani d . 1 1 . .
H H4A 0.7845 0.8919 1.2023 0.032 Uiso calc PR 0.50 1 A 2
C C5 0.8612(6) 0.8379(6) 1.2594(4) 0.033(3) Uani d . 1 1 K .
C C6 0.9170(7) 0.7847(6) 1.2662(4) 0.040(3) Uani d . 1 1 . .
H H6A 0.9437 0.7694 1.3014 0.048 Uiso calc PR 0.50 1 B 1
C C7 0.9334(7) 0.7549(6) 1.2233(4) 0.035(3) Uani d . 1 1 K .
H H7A 0.9709 0.7187 1.2287 0.042 Uiso calc R 1 1 . .
C C8 0.8480(6) 0.8749(6) 1.3064(4) 0.030(2) Uani d . 1 1 . .
C C9 0.8530(6) 0.9497(6) 1.3123(4) 0.032(2) Uani d . 1 1 K .
H H9A 0.8600 0.9779 1.2838 0.038 Uiso calc PR 0.50 1 C 1
C C10 0.8481(6) 0.9833(6) 1.3579(4) 0.030(2) Uani d . 1 1 . .
H H10A 0.8534 1.0340 1.3611 0.036 Uiso calc R 1 1 K .
C C11 0.8353(6) 0.9436(6) 1.3996(4) 0.030(2) Uani d . 1 1 K .
C C12 0.8267(6) 0.8700(6) 1.3948(4) 0.032(2) Uani d . 1 1 . .
H H12A 0.8155 0.8424 1.4220 0.038 Uiso calc R 1 1 K .
C C13 0.8351(7) 0.8374(6) 1.3489(4) 0.036(3) Uani d . 1 1 K .
H H13A 0.8319 0.7866 1.3465 0.043 Uiso calc PR 0.50 1 D 2
C C14 0.8315(5) 0.9810(6) 1.4506(4) 0.028(2) Uani d . 1 1 . .
C C15 0.8487(5) 0.7425(6) 0.9332(4) 0.027(2) Uani d . 1 1 . .
C C16 0.7925(5) 0.7087(5) 0.8843(4) 0.023(2) Uani d . 1 1 . .
C C17 0.8047(5) 0.6399(6) 0.8700(4) 0.026(2) Uani d . 1 1 . .
H H17A 0.8498 0.6155 0.8883 0.032 Uiso calc R 1 1 . .
C C18 0.7505(5) 0.6058(5) 0.8283(4) 0.026(2) Uani d . 1 1 . .
C C19 0.6841(5) 0.6414(6) 0.8007(4) 0.026(2) Uani d . 1 1 . .
C C20 0.6748(6) 0.7115(5) 0.8147(4) 0.026(2) Uani d . 1 1 . .
H H20A 0.6316 0.7374 0.7950 0.031 Uiso calc R 1 1 . .
C C21 0.7274(5) 0.7447(6) 0.8571(4) 0.027(2) Uani d . 1 1 . .
H H21A 0.7187 0.7920 0.8675 0.032 Uiso calc R 1 1 . .
C C22 0.6242(5) 0.6047(6) 0.7579(4) 0.028(2) Uani d . 1 1 L .
C C23 0.5891(6) 0.5438(6) 0.7668(4) 0.030(2) Uani d . 1 1 . .
H H23A 0.6086 0.5199 0.8002 0.036 Uiso calc PR 0.50 1 E 1
C C24 0.5267(6) 0.5149(6) 0.7298(4) 0.033(3) Uani d . 1 1 L .
H H24A 0.5032 0.4732 0.7382 0.040 Uiso calc R 1 1 . .
C C25 0.4992(5) 0.5478(5) 0.6807(4) 0.022(2) Uani d . 1 1 . .
C C26 0.5344(5) 0.6075(5) 0.6685(4) 0.023(2) Uani d . 1 1 L .
H H26A 0.5173 0.6287 0.6339 0.028 Uiso calc R 1 1 . .
C C27 0.5951(6) 0.6363(5) 0.7071(4) 0.028(2) Uani d . 1 1 . .
H H27A 0.6178 0.6787 0.6990 0.033 Uiso calc PR 0.50 1 F 2
C C28 0.4290(5) 0.5206(5) 0.6404(3) 0.0177(19) Uani d . 1 1 . .
C C29 1.0336(5) 1.3745(5) 1.1219(4) 0.0194(19) Uani d . 1 1 . .
C C30 1.0271(5) 1.4238(5) 1.1651(4) 0.023(2) Uani d . 1 1 . .
C C31 1.0756(6) 1.4181(6) 1.2156(4) 0.033(2) Uani d . 1 1 M .
H H31A 1.1147 1.3835 1.2232 0.040 Uiso calc R 1 1 . .
C C32 1.0675(6) 1.4630(6) 1.2553(4) 0.036(3) Uani d . 1 1 . .
H H32A 1.1035 1.4606 1.2897 0.043 Uiso calc PR 0.50 1 G 1
C C33 1.0090(5) 1.5115(6) 1.2471(4) 0.026(2) Uani d . 1 1 M .
C C34 0.9609(6) 1.5170(6) 1.1950(4) 0.034(3) Uani d . 1 1 . .
H H34A 0.9209 1.5507 1.1875 0.041 Uiso calc PR 0.50 1 H 2
C C35 0.9701(6) 1.4746(6) 1.1542(4) 0.033(3) Uani d . 1 1 M .
H H35A 0.9377 1.4801 1.1187 0.040 Uiso calc R 1 1 . .
C C36 0.9934(5) 1.5517(6) 1.2917(4) 0.028(2) Uani d . 1 1 . .
C C37 1.0423(6) 1.5994(6) 1.3238(4) 0.029(2) Uani d . 1 1 M .
C C38 1.0311(6) 1.6339(5) 1.3677(4) 0.030(2) Uani d . 1 1 . .
H H38A 1.0664 1.6676 1.3881 0.036 Uiso calc R 1 1 M .
C C39 0.9661(6) 1.6173(5) 1.3807(4) 0.027(2) Uani d . 1 1 M .
C C40 0.9135(6) 1.5711(6) 1.3485(4) 0.030(2) Uani d . 1 1 . .
H H40A 0.8685 1.5611 1.3571 0.036 Uiso calc R 1 1 M .
C C41 0.9260(6) 1.5396(7) 1.3039(4) 0.037(3) Uani d . 1 1 M .
H H41A 0.8887 1.5096 1.2814 0.044 Uiso calc R 1 1 . .
C C42 0.9547(6) 1.6468(6) 1.4321(4) 0.030(2) Uani d . 1 1 . .
C C43 0.8182(5) 1.3704(5) 1.1445(4) 0.0188(19) Uani d . 1 1 . .
C C44 0.8680(5) 1.3256(5) 1.1873(4) 0.026(2) Uani d . 1 1 . .
C C45 0.9164(5) 1.2740(5) 1.1755(4) 0.023(2) Uani d . 1 1 . .
H H45A 0.9158 1.2656 1.1395 0.028 Uiso calc R 1 1 . .
C C46 0.9641(5) 1.2363(5) 1.2166(4) 0.025(2) Uani d . 1 1 . .
C C47 0.9686(5) 1.2472(6) 1.2699(4) 0.031(2) Uani d . 1 1 . .
C C48 0.9211(7) 1.2980(7) 1.2817(5) 0.041(3) Uani d . 1 1 . .
H H48A 0.9234 1.3065 1.3180 0.049 Uiso calc R 1 1 . .
C C49 0.8699(6) 1.3369(7) 1.2410(4) 0.038(3) Uani d . 1 1 . .
H H49A 0.8368 1.3704 1.2496 0.045 Uiso calc R 1 1 . .
C C50 1.0253(6) 1.2104(6) 1.3149(4) 0.030(2) Uani d . 1 1 N .
C C51 1.1003(6) 1.2117(6) 1.3204(4) 0.028(2) Uani d . 1 1 . .
H H51A 1.1169 1.2323 1.2926 0.033 Uiso calc PR 0.50 1 I 1
C C52 1.1536(6) 1.1840(6) 1.3652(4) 0.030(2) Uani d . 1 1 N .
H H52A 1.2055 1.1892 1.3687 0.035 Uiso calc R 1 1 . .
C C53 1.1311(5) 1.1490(5) 1.4045(4) 0.024(2) Uani d . 1 1 . .
C C54 1.0553(6) 1.1428(6) 1.3986(4) 0.032(2) Uani d . 1 1 N .
H H54A 1.0390 1.1175 1.4247 0.039 Uiso calc R 1 1 . .
C C55 1.0028(6) 1.1733(7) 1.3548(4) 0.035(3) Uani d . 1 1 . .
H H55A 0.9509 1.1691 1.3516 0.043 Uiso calc PR 0.50 1 J 2
C C56 1.1898(5) 1.1235(6) 1.4555(4) 0.031(3) Uani d . 1 1 N .
C C57 1.0470(5) 0.9108(5) 1.0413(4) 0.0187(17) Uani d U 1 1 . .
H H57A 1.0347 0.9598 1.0334 0.022 Uiso calc R 1 1 . .
C C58 1.1080(5) 0.8151(5) 1.0665(3) 0.0189(18) Uani d U 1 1 . .
H H58A 1.1488 0.7831 1.0802 0.023 Uiso calc R 1 1 . .
C C59 0.6714(5) 0.9181(5) 1.0602(4) 0.024(2) Uani d . 1 1 . .
H H59A 0.6437 0.9464 1.0779 0.028 Uiso calc R 1 1 . .
C C60 0.7068(5) 0.8329(6) 1.0199(4) 0.023(2) Uani d . 1 1 . .
H H60A 0.7094 0.7879 1.0036 0.028 Uiso calc R 1 1 . .
C C61 0.8379(5) 1.2029(5) 1.0412(4) 0.0202(19) Uani d . 1 1 . .
H H61A 0.7854 1.2119 1.0313 0.024 Uiso calc R 1 1 . .
C C62 0.9424(5) 1.1519(5) 1.0666(4) 0.022(2) Uani d . 1 1 . .
H H62A 0.9806 1.1169 1.0793 0.026 Uiso calc R 1 1 . .
C C63 0.8341(5) 1.5865(5) 1.0566(4) 0.0184(18) Uani d U 1 1 . .
H H63A 0.8134 1.6227 1.0736 0.022 Uiso calc R 1 1 . .
C C64 0.8994(5) 1.5354(5) 1.0158(4) 0.0212(19) Uani d U 1 1 . .
H H64A 0.9370 1.5267 0.9987 0.025 Uiso calc R 1 1 . .
C C65 1.0777(6) 0.6451(5) 0.9839(4) 0.031(2) Uani d . 1 1 . .
H H65A 1.0861 0.6953 0.9829 0.037 Uiso calc R 1 1 . .
C C66 1.0883(7) 0.5301(6) 0.9462(6) 0.046(3) Uani d . 1 1 . .
H H66A 1.0641 0.5139 0.9728 0.069 Uiso calc R 1 1 . .
H H66B 1.1372 0.5067 0.9529 0.069 Uiso calc R 1 1 . .
H H66C 1.0565 0.5177 0.9102 0.069 Uiso calc R 1 1 . .
C C67 1.1323(9) 0.6415(8) 0.9122(6) 0.063(4) Uani d . 1 1 . .
H H67A 1.1418 0.6920 0.9223 0.095 Uiso calc R 1 1 . .
H H67B 1.0979 0.6384 0.8758 0.095 Uiso calc R 1 1 . .
H H67C 1.1798 0.6179 0.9135 0.095 Uiso calc R 1 1 . .
C C68 0.7510(7) 1.1177(8) 1.1490(5) 0.051(3) Uani d U 1 1 . .
H H68A 0.8036 1.1250 1.1629 0.061 Uiso calc R 1 1 . .
C C69 0.6309(8) 1.1211(9) 1.1632(6) 0.058(3) Uani d U 1 1 . .
H H69A 0.6125 1.1223 1.1240 0.088 Uiso calc R 1 1 . .
H H69B 0.6080 1.1604 1.1779 0.088 Uiso calc R 1 1 . .
H H69C 0.6173 1.0752 1.1762 0.088 Uiso calc R 1 1 . .
C C70 0.7455(9) 1.1512(9) 1.2359(6) 0.067(3) Uani d U 1 1 . .
H H70A 0.8002 1.1503 1.2436 0.101 Uiso calc R 1 1 . .
H H70B 0.7305 1.1182 1.2601 0.101 Uiso calc R 1 1 . .
H H70C 0.7292 1.1999 1.2411 0.101 Uiso calc R 1 1 . .
C C71 1.0702(6) 1.1504(5) 0.9799(5) 0.033(2) Uani d . 1 1 . .
H H71A 1.0184 1.1476 0.9773 0.039 Uiso calc R 1 1 . .
C C72 1.1709(6) 1.1119(6) 0.9469(5) 0.040(3) Uani d . 1 1 . .
H H72A 1.2011 1.1386 0.9782 0.060 Uiso calc R 1 1 . .
H H72B 1.1744 1.1352 0.9141 0.060 Uiso calc R 1 1 . .
H H72C 1.1896 1.0626 0.9484 0.060 Uiso calc R 1 1 . .
C C73 1.0416(8) 1.0678(9) 0.9057(6) 0.070(5) Uani d . 1 1 . .
H H73A 0.9898 1.0822 0.9021 0.104 Uiso calc R 1 1 . .
H H73B 1.0482 1.0170 0.9156 0.104 Uiso calc R 1 1 . .
H H73C 1.0522 1.0753 0.8714 0.104 Uiso calc R 1 1 . .
C C74 0.6878(8) 1.5529(7) 1.1518(5) 0.050(3) Uani d U 1 1 . .
H H74A 0.6945 1.5092 1.1714 0.060 Uiso calc R 1 1 . .
C C75 0.7055(9) 1.6099(8) 1.2366(5) 0.059(3) Uani d U 1 1 . .
H H75A 0.7138 1.5602 1.2492 0.088 Uiso calc R 1 1 . .
H H75B 0.6616 1.6293 1.2452 0.088 Uiso calc R 1 1 . .
H H75C 0.7498 1.6388 1.2543 0.088 Uiso calc R 1 1 . .
C C76 0.6830(9) 1.6802(7) 1.1536(5) 0.061(3) Uani d U 1 1 . .
H H76A 0.6574 1.6748 1.1152 0.091 Uiso calc R 1 1 . .
H H76B 0.7323 1.7023 1.1585 0.091 Uiso calc R 1 1 . .
H H76C 0.6529 1.7108 1.1698 0.091 Uiso calc R 1 1 . .
F F1 0.7712(6) 0.9090(5) 1.2003(4) 0.040(3) Uani d P 0.645(17) 1 K 1
F F1A 0.9631(13) 0.7778(12) 1.3147(7) 0.062(8) Uani d P 0.355(17) 1 K 2
F F2 0.8266(6) 0.7644(4) 1.3456(4) 0.043(3) Uani d P 0.713(17) 1 K 1
F F2A 0.8703(16) 0.9911(11) 1.2762(10) 0.048(8) Uani d P 0.287(17) 1 K 2
F F3 0.7635(3) 0.5405(4) 0.8134(3) 0.0474(19) Uani d . 1 1 . .
F F4 0.6302(6) 0.6940(7) 0.6958(5) 0.036(4) Uani d P 0.496(16) 1 L 1
F F4A 0.6171(8) 0.5096(7) 0.8141(4) 0.043(4) Uani d P 0.504(16) 1 L 2
F F5 0.9017(12) 1.5590(12) 1.1876(8) 0.034(7) Uani d PU 0.276(17) 1 M 1
F F5A 1.1135(7) 1.4569(7) 1.3056(3) 0.073(5) Uani d P 0.724(17) 1 M 2
F F6 1.1078(4) 1.6143(4) 1.3117(3) 0.0495(19) Uani d . 1 1 . .
F F7 1.0107(4) 1.1876(3) 1.2047(3) 0.0409(16) Uani d . 1 1 . .
F F8 0.9287(8) 1.1629(10) 1.3486(8) 0.057(6) Uani d P 0.420(16) 1 N 1
F F8A 1.1252(6) 1.2502(6) 1.2845(4) 0.034(3) Uani d P 0.580(16) 1 N 2
O O1 0.9697(4) 0.7031(4) 1.1331(3) 0.0246(15) Uani d . 1 1 . .
O O2 0.8833(4) 0.7689(4) 1.0766(3) 0.0256(15) Uani d . 1 1 . .
O O3 0.7881(4) 0.9556(4) 1.4746(3) 0.0282(16) Uani d . 1 1 . .
O O4 0.8751(4) 1.0329(4) 1.4641(3) 0.0375(18) Uani d . 1 1 . .
O O5 0.9098(4) 0.7131(4) 0.9517(3) 0.0276(16) Uani d . 1 1 . .
O O6 0.8223(4) 0.7968(4) 0.9512(3) 0.0346(18) Uani d . 1 1 . .
O O7 0.3898(4) 0.4759(4) 0.6559(3) 0.0310(17) Uani d . 1 1 . .
O O8 0.4131(3) 0.5411(3) 0.5917(3) 0.0226(14) Uani d . 1 1 . .
O O9 1.0809(4) 1.3235(4) 1.1327(3) 0.0255(15) Uani d . 1 1 . .
O O10 0.9913(4) 1.3838(4) 1.0736(3) 0.0228(14) Uani d . 1 1 . .
O O11 0.9958(4) 1.6981(4) 1.4534(3) 0.0320(17) Uani d . 1 1 . .
O O12 0.9044(4) 1.6154(4) 1.4469(3) 0.0349(18) Uani d . 1 1 . .
O O13 0.7779(4) 1.4173(4) 1.1573(3) 0.0270(16) Uani d . 1 1 . .
O O14 0.8131(3) 1.3577(4) 1.0949(3) 0.0238(15) Uani d . 1 1 . .
O O15 1.1740(4) 1.0652(4) 1.4767(3) 0.0258(15) Uani d . 1 1 . .
O O16 1.2464(4) 1.1617(4) 1.4704(3) 0.0340(18) Uani d . 1 1 . .
O O17 1.0470(4) 0.6223(3) 1.0189(3) 0.0296(17) Uani d . 1 1 . .
O O18 0.7249(4) 1.0972(5) 1.1000(3) 0.046(2) Uani d . 1 1 . .
O O19 1.1089(4) 1.1915(4) 1.0143(3) 0.0303(16) Uani d . 1 1 . .
O O20 0.6750(5) 1.5491(4) 1.1018(3) 0.0382(19) Uani d . 1 1 . .
N N1 1.0361(4) 0.7904(4) 1.0493(3) 0.0200(18) Uani d U 1 1 . .
N N2 0.9968(4) 0.8562(4) 1.0326(3) 0.0192(16) Uani d . 1 1 . .
N N3 1.1194(4) 0.8840(4) 1.0638(3) 0.0150(16) Uani d . 1 1 . .
N N4 0.7567(4) 0.8849(4) 1.0262(3) 0.0207(17) Uani d . 1 1 . .
N N5 0.7349(4) 0.9398(4) 1.0531(3) 0.0225(18) Uani d . 1 1 . .
N N6 0.6494(4) 0.8548(4) 1.0410(3) 0.0212(17) Uani d . 1 1 . .
N N7 0.9564(5) 1.2142(5) 1.0517(4) 0.0255(16) Uani d U 1 1 . .
N N8 0.8875(4) 1.2487(4) 1.0356(3) 0.0194(14) Uani d U 1 1 . .
N N9 0.8716(4) 1.1389(4) 1.0635(3) 0.0198(14) Uani d U 1 1 . .
N N10 0.8502(4) 1.4860(4) 1.0224(3) 0.0166(16) Uani d . 1 1 . .
N N11 0.8079(4) 1.5190(4) 1.0519(3) 0.0139(15) Uani d U 1 1 . .
N N12 0.8879(4) 1.5999(4) 1.0373(3) 0.0174(16) Uani d U 1 1 . .
N N13 1.0982(5) 0.6057(5) 0.9501(4) 0.036(2) Uani d . 1 1 . .
N N14 0.7104(5) 1.1290(6) 1.1802(4) 0.048(3) Uani d . 1 1 . .
N N15 1.0930(5) 1.1109(5) 0.9470(4) 0.039(2) Uani d . 1 1 . .
N N16 0.6923(6) 1.6120(5) 1.1785(4) 0.044(3) Uani d . 1 1 . .
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'
F F 0.0171 0.0103 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
N1 Cd1 N12 . 1_545 177.1(3)
N1 Cd1 O5 . . 92.8(3)
N12 Cd1 O5 1_545 . 89.7(3)
N1 Cd1 O17 . . 92.7(3)
N12 Cd1 O17 1_545 . 88.9(3)
O5 Cd1 O17 . . 86.9(3)
N1 Cd1 O1 . . 90.3(3)
N12 Cd1 O1 1_545 . 86.7(3)
O5 Cd1 O1 . . 155.5(2)
O17 Cd1 O1 . . 117.3(3)
N1 Cd1 O2 . . 86.5(3)
N12 Cd1 O2 1_545 . 91.6(3)
O5 Cd1 O2 . . 100.6(3)
O17 Cd1 O2 . . 172.4(3)
O1 Cd1 O2 . . 55.3(2)
N1 Cd1 C1 . . 87.9(3)
N12 Cd1 C1 1_545 . 89.4(3)
O5 Cd1 C1 . . 128.8(3)
O17 Cd1 C1 . . 144.2(3)
O1 Cd1 C1 . . 27.0(2)
O2 Cd1 C1 . . 28.3(2)
O6 Cd2 N2 . . 102.9(3)
O6 Cd2 N4 . . 86.4(3)
N2 Cd2 N4 . . 165.6(3)
O6 Cd2 O4 . 2_574 94.8(3)
N2 Cd2 O4 . 2_574 90.4(3)
N4 Cd2 O4 . 2_574 99.8(3)
O6 Cd2 O2 . . 85.6(3)
N2 Cd2 O2 . . 84.4(3)
N4 Cd2 O2 . . 85.5(3)
O4 Cd2 O2 2_574 . 174.7(3)
O6 Cd2 O8 . 4_565 172.9(2)
N2 Cd2 O8 . 4_565 84.3(2)
N4 Cd2 O8 . 4_565 86.5(2)
O4 Cd2 O8 2_574 4_565 85.5(3)
O2 Cd2 O8 . 4_565 94.7(2)
N5 Cd3 N9 . . 170.3(3)
N5 Cd3 O18 . . 90.0(3)
N9 Cd3 O18 . . 91.3(3)
N5 Cd3 O3 . 2_574 89.4(3)
N9 Cd3 O3 . 2_574 81.4(3)
O18 Cd3 O3 . 2_574 117.0(3)
N5 Cd3 O8 . 4_565 87.5(3)
N9 Cd3 O8 . 4_565 97.4(2)
O18 Cd3 O8 . 4_565 141.4(3)
O3 Cd3 O8 2_574 4_565 101.4(2)
N5 Cd3 O7 . 4_565 104.0(3)
N9 Cd3 O7 . 4_565 85.7(3)
O18 Cd3 O7 . 4_565 88.5(3)
O3 Cd3 O7 2_574 4_565 151.4(3)
O8 Cd3 O7 4_565 4_565 55.1(2)
N5 Cd3 C28 . 4_565 97.0(3)
N9 Cd3 C28 . 4_565 91.2(3)
O18 Cd3 C28 . 4_565 115.1(3)
O3 Cd3 C28 2_574 4_565 127.4(3)
O8 Cd3 C28 4_565 4_565 27.8(2)
O7 Cd3 C28 4_565 4_565 27.3(3)
N6 Cd4 O11 3 2_584 92.1(3)
N6 Cd4 N7 3 . 174.8(3)
O11 Cd4 N7 2_584 . 93.1(3)
N6 Cd4 O19 3 . 88.6(3)
O11 Cd4 O19 2_584 . 83.8(3)
N7 Cd4 O19 . . 92.2(3)
N6 Cd4 O9 3 . 83.8(3)
O11 Cd4 O9 2_584 . 152.0(2)
N7 Cd4 O9 . . 91.5(3)
O19 Cd4 O9 . . 123.6(2)
N6 Cd4 O10 3 . 91.7(3)
O11 Cd4 O10 2_584 . 97.3(2)
N7 Cd4 O10 . . 87.4(3)
O19 Cd4 O10 . . 178.8(3)
O9 Cd4 O10 . . 55.3(2)
N6 Cd4 C29 3 . 86.8(3)
O11 Cd4 C29 2_584 . 124.9(3)
N7 Cd4 C29 . . 90.0(3)
O19 Cd4 C29 . . 151.1(3)
O9 Cd4 C29 . . 27.4(2)
O10 Cd4 C29 . . 27.9(2)
O12 Cd5 O16 2_584 4_474 94.6(3)
O12 Cd5 N8 2_584 . 103.0(3)
O16 Cd5 N8 4_474 . 89.2(3)
O12 Cd5 N10 2_584 . 87.5(3)
O16 Cd5 N10 4_474 . 98.3(3)
N8 Cd5 N10 . . 166.7(3)
O12 Cd5 O10 2_584 . 88.0(3)
O16 Cd5 O10 4_474 . 174.3(2)
N8 Cd5 O10 . . 85.3(2)
N10 Cd5 O10 . . 86.9(2)
O12 Cd5 O14 2_584 . 173.9(2)
O16 Cd5 O14 4_474 . 83.6(3)
N8 Cd5 O14 . . 82.8(3)
N10 Cd5 O14 . . 87.1(2)
O10 Cd5 O14 . . 94.3(2)
N11 Cd6 N3 . 3_455 167.1(3)
N11 Cd6 O15 . 4_474 87.2(2)
N3 Cd6 O15 3_455 4_474 80.2(3)
N11 Cd6 O20 . . 89.2(3)
N3 Cd6 O20 3_455 . 93.8(3)
O15 Cd6 O20 4_474 . 115.9(3)
N11 Cd6 O13 . . 100.8(3)
N3 Cd6 O13 3_455 . 91.9(3)
O15 Cd6 O13 4_474 . 156.5(2)
O20 Cd6 O13 . . 86.5(3)
N11 Cd6 O14 . . 87.6(2)
N3 Cd6 O14 3_455 . 97.9(2)
O15 Cd6 O14 4_474 . 103.2(2)
O20 Cd6 O14 . . 140.5(3)
O13 Cd6 O14 . . 55.7(2)
N11 Cd6 C43 . . 94.4(3)
N3 Cd6 C43 3_455 . 95.9(3)
O15 Cd6 C43 4_474 . 130.9(3)
O20 Cd6 C43 . . 113.2(3)
O13 Cd6 C43 . . 27.5(2)
O14 Cd6 C43 . . 28.2(3)
O1 C1 O2 . . 120.9(8)
O1 C1 C2 . . 119.4(8)
O2 C1 C2 . . 119.7(8)
O1 C1 Cd1 . . 59.9(5)
O2 C1 Cd1 . . 61.1(5)
C2 C1 Cd1 . . 178.6(7)
C3 C2 C7 . . 119.7(9)
C3 C2 C1 . . 121.0(9)
C7 C2 C1 . . 119.3(9)
C4 C3 C2 . . 119.0(9)
C4 C3 H3A . . 120.5
C2 C3 H3A . . 120.5
F1 C4 C5 . . 118.4(9)
F1 C4 C3 . . 118.6(9)
C5 C4 C3 . . 122.9(10)
F1 C4 H4A . . 3.1
C5 C4 H4A . . 118.6
C3 C4 H4A . . 118.6
C4 C5 C6 . . 117.2(10)
C4 C5 C8 . . 121.6(10)
C6 C5 C8 . . 121.1(10)
F1A C6 C7 . . 120.7(15)
F1A C6 C5 . . 116.2(13)
C7 C6 C5 . . 121.3(10)
F1A C6 H6A . . 13.9
C7 C6 H6A . . 119.4
C5 C6 H6A . . 119.4
C6 C7 C2 . . 119.9(10)
C6 C7 H7A . . 120.0
C2 C7 H7A . . 120.0
C13 C8 C9 . . 115.7(10)
C13 C8 C5 . . 122.3(10)
C9 C8 C5 . . 121.8(10)
F2A C9 C10 . . 116.1(14)
F2A C9 C8 . . 121.6(13)
C10 C9 C8 . . 122.0(10)
F2A C9 H9A . . 6.4
C10 C9 H9A . . 119.0
C8 C9 H9A . . 119.0
C9 C10 C11 . . 120.3(10)
C9 C10 H10A . . 119.8
C11 C10 H10A . . 119.8
C12 C11 C10 . . 119.8(9)
C12 C11 C14 . . 120.0(10)
C10 C11 C14 . . 120.2(10)
C11 C12 C13 . . 118.2(10)
C11 C12 H12A . . 120.9
C13 C12 H12A . . 120.9
F2 C13 C8 . . 119.6(10)
F2 C13 C12 . . 116.5(10)
C8 C13 C12 . . 123.8(11)
F2 C13 H13A . . 3.1
C8 C13 H13A . . 118.1
C12 C13 H13A . . 118.1
O4 C14 O3 . . 127.8(9)
O4 C14 C11 . . 114.2(9)
O3 C14 C11 . . 118.0(9)
O5 C15 O6 . . 128.6(9)
O5 C15 C16 . . 118.2(9)
O6 C15 C16 . . 113.1(9)
C17 C16 C21 . . 120.2(9)
C17 C16 C15 . . 119.0(9)
C21 C16 C15 . . 120.7(9)
C16 C17 C18 . . 119.7(9)
C16 C17 H17A . . 120.2
C18 C17 H17A . . 120.2
F3 C18 C17 . . 119.6(8)
F3 C18 C19 . . 119.7(8)
C17 C18 C19 . . 120.7(9)
C20 C19 C18 . . 118.2(9)
C20 C19 C22 . . 120.5(9)
C18 C19 C22 . . 121.3(9)
C19 C20 C21 . . 121.2(9)
C19 C20 H20A . . 119.4
C21 C20 H20A . . 119.4
C16 C21 C20 . . 119.9(9)
C16 C21 H21A . . 120.0
C20 C21 H21A . . 120.0
C23 C22 C27 . . 116.0(9)
C23 C22 C19 . . 123.0(9)
C27 C22 C19 . . 120.7(9)
F4A C23 C22 . . 118.2(10)
F4A C23 C24 . . 118.3(11)
C22 C23 C24 . . 123.5(10)
F4A C23 H23A . . 0.3
C22 C23 H23A . . 118.2
C24 C23 H23A . . 118.2
C25 C24 C23 . . 118.9(10)
C25 C24 H24A . . 120.6
C23 C24 H24A . . 120.6
C24 C25 C26 . . 120.2(9)
C24 C25 C28 . . 120.6(9)
C26 C25 C28 . . 119.1(8)
C25 C26 C27 . . 119.2(9)
C25 C26 H26A . . 120.4
C27 C26 H26A . . 120.4
F4 C27 C26 . . 120.0(10)
F4 C27 C22 . . 117.8(9)
C26 C27 C22 . . 122.1(9)
F4 C27 H27A . . 2.9
C26 C27 H27A . . 119.0
C22 C27 H27A . . 119.0
O7 C28 O8 . . 122.2(8)
O7 C28 C25 . . 118.0(8)
O8 C28 C25 . . 119.7(8)
O7 C28 Cd3 . 4_464 61.8(5)
O8 C28 Cd3 . 4_464 60.4(4)
C25 C28 Cd3 . 4_464 175.5(6)
O9 C29 O10 . . 120.2(8)
O9 C29 C30 . . 120.1(8)
O10 C29 C30 . . 119.8(8)
O9 C29 Cd4 . . 59.1(5)
O10 C29 Cd4 . . 61.1(5)
C30 C29 Cd4 . . 177.7(6)
C31 C30 C35 . . 120.0(9)
C31 C30 C29 . . 120.3(9)
C35 C30 C29 . . 119.7(9)
C30 C31 C32 . . 119.5(10)
C30 C31 H31A . . 120.3
C32 C31 H31A . . 120.3
F5A C32 C31 . . 120.4(11)
F5A C32 C33 . . 116.9(10)
C31 C32 C33 . . 122.5(10)
F5A C32 H32A . . 5.3
C31 C32 H32A . . 118.7
C33 C32 H32A . . 118.7
C32 C33 C34 . . 116.7(9)
C32 C33 C36 . . 122.5(9)
C34 C33 C36 . . 120.6(10)
F5 C34 C35 . . 121.2(13)
F5 C34 C33 . . 117.1(12)
C35 C34 C33 . . 121.4(11)
F5 C34 H34A . . 6.5
C35 C34 H34A . . 119.3
C33 C34 H34A . . 119.3
C34 C35 C30 . . 119.7(10)
C34 C35 H35A . . 120.1
C30 C35 H35A . . 120.1
C37 C36 C41 . . 116.4(9)
C37 C36 C33 . . 124.0(9)
C41 C36 C33 . . 119.5(9)
C36 C37 F6 . . 117.8(9)
C36 C37 C38 . . 125.0(10)
F6 C37 C38 . . 117.2(9)
C37 C38 C39 . . 117.1(9)
C37 C38 H38A . . 121.5
C39 C38 H38A . . 121.5
C38 C39 C40 . . 120.2(9)
C38 C39 C42 . . 119.6(9)
C40 C39 C42 . . 120.1(9)
C41 C40 C39 . . 120.7(10)
C41 C40 H40A . . 119.7
C39 C40 H40A . . 119.7
C40 C41 C36 . . 120.5(10)
C40 C41 H41A . . 119.8
C36 C41 H41A . . 119.8
O11 C42 O12 . . 129.2(10)
O11 C42 C39 . . 116.3(9)
O12 C42 C39 . . 114.5(9)
O13 C43 O14 . . 121.4(8)
O13 C43 C44 . . 118.7(8)
O14 C43 C44 . . 119.8(9)
O13 C43 Cd6 . . 59.5(5)
O14 C43 Cd6 . . 62.0(5)
C44 C43 Cd6 . . 176.7(7)
C49 C44 C45 . . 119.2(9)
C49 C44 C43 . . 119.5(9)
C45 C44 C43 . . 121.2(9)
C46 C45 C44 . . 119.2(9)
C46 C45 H45A . . 120.4
C44 C45 H45A . . 120.4
F7 C46 C45 . . 118.5(9)
F7 C46 C47 . . 118.4(8)
C45 C46 C47 . . 123.1(9)
C46 C47 C48 . . 117.9(9)
C46 C47 C50 . . 122.8(10)
C48 C47 C50 . . 119.2(10)
C47 C48 C49 . . 121.3(11)
C47 C48 H48A . . 119.3
C49 C48 H48A . . 119.3
C48 C49 C44 . . 119.2(11)
C48 C49 H49A . . 120.4
C44 C49 H49A . . 120.4
C51 C50 C55 . . 116.6(9)
C51 C50 C47 . . 122.8(10)
C55 C50 C47 . . 120.6(9)
C50 C51 F8A . . 118.8(9)
C50 C51 C52 . . 122.7(10)
F8A C51 C52 . . 118.0(10)
C50 C51 H51A . . 118.7
F8A C51 H51A . . 8.1
C52 C51 H51A . . 118.7
C53 C52 C51 . . 120.1(9)
C53 C52 H52A . . 120.0
C51 C52 H52A . . 120.0
C54 C53 C52 . . 118.8(9)
C54 C53 C56 . . 121.2(9)
C52 C53 C56 . . 119.9(9)
C53 C54 C55 . . 120.5(10)
C53 C54 H54A . . 119.7
C55 C54 H54A . . 119.7
F8 C55 C54 . . 119.0(12)
F8 C55 C50 . . 119.7(11)
C54 C55 C50 . . 121.1(10)
F8 C55 H55A . . 3.9
C54 C55 H55A . . 119.4
C50 C55 H55A . . 119.4
O16 C56 O15 . . 129.1(9)
O16 C56 C53 . . 114.8(10)
O15 C56 C53 . . 116.1(9)
N2 C57 N3 . . 109.7(7)
N2 C57 H57A . . 125.2
N3 C57 H57A . . 125.2
N3 C58 N1 . . 118.4(8)
N3 C58 H58A . . 120.8
N1 C58 H58A . . 120.8
N6 C59 N5 . . 114.9(9)
N6 C59 H59A . . 122.6
N5 C59 H59A . . 122.6
N4 C60 N6 . . 109.2(8)
N4 C60 H60A . . 125.4
N6 C60 H60A . . 125.4
N8 C61 N9 . . 111.3(8)
N8 C61 H61A . . 124.4
N9 C61 H61A . . 124.4
N7 C62 N9 . . 116.0(9)
N7 C62 H62A . . 122.0
N9 C62 H62A . . 122.0
N12 C63 N11 . . 117.2(9)
N12 C63 H63A . . 121.4
N11 C63 H63A . . 121.4
N10 C64 N12 . . 110.7(8)
N10 C64 H64A . . 124.6
N12 C64 H64A . . 124.6
O17 C65 N13 . . 125.5(10)
O17 C65 H65A . . 117.3
N13 C65 H65A . . 117.3
N13 C66 H66A . . 109.5
N13 C66 H66B . . 109.5
H66A C66 H66B . . 109.5
N13 C66 H66C . . 109.5
H66A C66 H66C . . 109.5
H66B C66 H66C . . 109.5
N13 C67 H67A . . 109.5
N13 C67 H67B . . 109.5
H67A C67 H67B . . 109.5
N13 C67 H67C . . 109.5
H67A C67 H67C . . 109.5
H67B C67 H67C . . 109.5
N14 C68 O18 . . 124.0(11)
N14 C68 H68A . . 118.0
O18 C68 H68A . . 118.0
N14 C69 H69A . . 109.5
N14 C69 H69B . . 109.5
H69A C69 H69B . . 109.5
N14 C69 H69C . . 109.5
H69A C69 H69C . . 109.5
H69B C69 H69C . . 109.5
N14 C70 H70A . . 109.5
N14 C70 H70B . . 109.5
H70A C70 H70B . . 109.5
N14 C70 H70C . . 109.5
H70A C70 H70C . . 109.5
H70B C70 H70C . . 109.5
O19 C71 N15 . . 126.7(10)
O19 C71 H71A . . 116.6
N15 C71 H71A . . 116.6
N15 C72 H72A . . 109.5
N15 C72 H72B . . 109.5
H72A C72 H72B . . 109.5
N15 C72 H72C . . 109.5
H72A C72 H72C . . 109.5
H72B C72 H72C . . 109.5
N15 C73 H73A . . 109.5
N15 C73 H73B . . 109.5
H73A C73 H73B . . 109.5
N15 C73 H73C . . 109.5
H73A C73 H73C . . 109.5
H73B C73 H73C . . 109.5
O20 C74 N16 . . 124.7(12)
O20 C74 H74A . . 117.7
N16 C74 H74A . . 117.7
N16 C75 H75A . . 109.5
N16 C75 H75B . . 109.5
H75A C75 H75B . . 109.5
N16 C75 H75C . . 109.5
H75A C75 H75C . . 109.5
H75B C75 H75C . . 109.5
N16 C76 H76A . . 109.5
N16 C76 H76B . . 109.5
H76A C76 H76B . . 109.5
N16 C76 H76C . . 109.5
H76A C76 H76C . . 109.5
H76B C76 H76C . . 109.5
C1 O1 Cd1 . . 93.1(5)
C1 O2 Cd1 . . 90.7(5)
C1 O2 Cd2 . . 140.7(6)
Cd1 O2 Cd2 . . 99.0(2)
C14 O3 Cd3 . 2_575 124.4(6)
C14 O4 Cd2 . 2_575 130.8(7)
C15 O5 Cd1 . . 122.6(6)
C15 O6 Cd2 . . 132.2(6)
C28 O7 Cd3 . 4_464 90.9(5)
C28 O8 Cd3 . 4_464 91.8(5)
C28 O8 Cd2 . 4_464 155.0(6)
Cd3 O8 Cd2 4_464 4_464 98.4(2)
C29 O9 Cd4 . . 93.4(5)
C29 O10 Cd5 . . 141.1(6)
C29 O10 Cd4 . . 91.0(5)
Cd5 O10 Cd4 . . 99.6(2)
C42 O11 Cd4 . 2_585 126.5(7)
C42 O12 Cd5 . 2_585 130.4(7)
C43 O13 Cd6 . . 93.1(5)
C43 O14 Cd6 . . 89.8(5)
C43 O14 Cd5 . . 150.5(5)
Cd6 O14 Cd5 . . 97.8(2)
C56 O15 Cd6 . 4_575 119.4(6)
C56 O16 Cd5 . 4_575 130.2(7)
C65 O17 Cd1 . . 118.0(6)
C68 O18 Cd3 . . 115.6(7)
C71 O19 Cd4 . . 118.6(6)
C74 O20 Cd6 . . 117.9(7)
C58 N1 N2 . . 100.2(7)
C58 N1 Cd1 . . 145.6(7)
N2 N1 Cd1 . . 114.2(5)
C57 N2 N1 . . 109.0(7)
C57 N2 Cd2 . . 123.3(6)
N1 N2 Cd2 . . 125.3(5)
C58 N3 C57 . . 102.8(7)
C58 N3 Cd6 . 3_545 134.0(6)
C57 N3 Cd6 . 3_545 121.1(6)
C60 N4 N5 . . 107.9(7)
C60 N4 Cd2 . . 125.2(7)
N5 N4 Cd2 . . 124.3(5)
C59 N5 N4 . . 105.0(7)
C59 N5 Cd3 . . 139.9(7)
N4 N5 Cd3 . . 114.9(6)
C59 N6 C60 . . 103.0(8)
C59 N6 Cd4 . 3_445 133.0(7)
C60 N6 Cd4 . 3_445 123.9(6)
C62 N7 N8 . . 105.0(8)
C62 N7 Cd4 . . 143.0(7)
N8 N7 Cd4 . . 112.0(6)
C61 N8 N7 . . 106.7(7)
C61 N8 Cd5 . . 124.1(6)
N7 N8 Cd5 . . 128.2(5)
C62 N9 C61 . . 100.8(7)
C62 N9 Cd3 . . 132.7(6)
C61 N9 Cd3 . . 123.9(6)
C64 N10 N11 . . 106.5(7)
C64 N10 Cd5 . . 125.4(6)
N11 N10 Cd5 . . 123.6(5)
C63 N11 N10 . . 102.4(7)
C63 N11 Cd6 . . 142.6(6)
N10 N11 Cd6 . . 114.7(5)
C63 N12 C64 . . 103.0(8)
C63 N12 Cd1 . 1_565 133.6(7)
C64 N12 Cd1 . 1_565 123.0(6)
C65 N13 C66 . . 123.8(10)
C65 N13 C67 . . 118.1(10)
C66 N13 C67 . . 118.1(10)
C68 N14 C69 . . 122.7(11)
C68 N14 C70 . . 120.1(11)
C69 N14 C70 . . 117.2(11)
C71 N15 C72 . . 121.2(10)
C71 N15 C73 . . 122.2(10)
C72 N15 C73 . . 116.4(10)
C74 N16 C76 . . 122.7(11)
C74 N16 C75 . . 120.0(11)
C76 N16 C75 . . 117.4(10)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
Cd1 N1 . 2.214(8)
Cd1 N12 1_545 2.242(7)
Cd1 O5 . 2.276(6)
Cd1 O17 . 2.285(6)
Cd1 O1 . 2.367(7)
Cd1 O2 . 2.391(7)
Cd1 C1 . 2.732(9)
Cd2 O6 . 2.233(7)
Cd2 N2 . 2.242(8)
Cd2 N4 . 2.255(7)
Cd2 O4 2_574 2.264(7)
Cd2 O2 . 2.435(7)
Cd2 O8 4_565 2.444(7)
Cd3 N5 . 2.239(8)
Cd3 N9 . 2.244(8)
Cd3 O18 . 2.295(8)
Cd3 O3 2_574 2.299(7)
Cd3 O8 4_565 2.378(6)
Cd3 O7 4_565 2.410(7)
Cd3 C28 4_565 2.734(8)
Cd4 N6 3 2.246(7)
Cd4 O11 2_584 2.265(7)
Cd4 N7 . 2.285(8)
Cd4 O19 . 2.286(7)
Cd4 O9 . 2.368(7)
Cd4 O10 . 2.410(7)
Cd4 C29 . 2.753(9)
Cd5 O12 2_584 2.235(7)
Cd5 O16 4_474 2.249(7)
Cd5 N8 . 2.249(7)
Cd5 N10 . 2.257(7)
Cd5 O10 . 2.400(6)
Cd5 O14 . 2.456(7)
Cd6 N11 . 2.213(7)
Cd6 N3 3_455 2.223(7)
Cd6 O15 4_474 2.292(7)
Cd6 O20 . 2.303(7)
Cd6 O13 . 2.354(6)
Cd6 O14 . 2.409(6)
Cd6 C43 . 2.729(9)
C1 O1 . 1.242(11)
C1 O2 . 1.294(11)
C1 C2 . 1.512(13)
C2 C3 . 1.389(14)
C2 C7 . 1.393(14)
C3 C4 . 1.373(14)
C3 H3A . 0.9500
C4 F1 . 1.343(14)
C4 C5 . 1.370(15)
C4 H4A . 0.9500
C5 C6 . 1.410(16)
C5 C8 . 1.491(15)
C6 F1A . 1.31(2)
C6 C7 . 1.364(15)
C6 H6A . 0.9500
C7 H7A . 0.9500
C8 C13 . 1.389(15)
C8 C9 . 1.403(15)
C9 F2A . 1.33(2)
C9 C10 . 1.374(14)
C9 H9A . 0.9500
C10 C11 . 1.394(15)
C10 H10A . 0.9500
C11 C12 . 1.384(15)
C11 C14 . 1.521(14)
C12 C13 . 1.393(14)
C12 H12A . 0.9500
C13 F2 . 1.370(14)
C13 H13A . 0.9500
C14 O4 . 1.246(13)
C14 O3 . 1.254(13)
C15 O5 . 1.227(12)
C15 O6 . 1.275(13)
C15 C16 . 1.528(13)
C16 C17 . 1.375(14)
C16 C21 . 1.385(14)
C17 C18 . 1.400(13)
C17 H17A . 0.9500
C18 F3 . 1.322(12)
C18 C19 . 1.402(14)
C19 C20 . 1.381(14)
C19 C22 . 1.492(13)
C20 C21 . 1.390(13)
C20 H20A . 0.9500
C21 H21A . 0.9500
C22 C23 . 1.365(15)
C22 C27 . 1.406(14)
C23 F4A . 1.351(15)
C23 C24 . 1.382(14)
C23 H23A . 0.9500
C24 C25 . 1.376(14)
C24 H24A . 0.9500
C25 C26 . 1.378(14)
C25 C28 . 1.503(12)
C26 C27 . 1.382(13)
C26 H26A . 0.9500
C27 F4 . 1.337(15)
C27 H27A . 0.9500
C28 O7 . 1.252(11)
C28 O8 . 1.277(11)
C28 Cd3 4_464 2.734(8)
C29 O9 . 1.271(11)
C29 O10 . 1.287(11)
C29 C30 . 1.487(13)
C30 C31 . 1.365(14)
C30 C35 . 1.389(14)
C31 C32 . 1.375(15)
C31 H31A . 0.9500
C32 F5A . 1.345(13)
C32 C33 . 1.384(16)
C32 H32A . 0.9500
C33 C34 . 1.395(14)
C33 C36 . 1.484(14)
C34 F5 . 1.32(2)
C34 C35 . 1.378(15)
C34 H34A . 0.9500
C35 H35A . 0.9500
C36 C37 . 1.369(14)
C36 C41 . 1.402(14)
C37 F6 . 1.377(12)
C37 C38 . 1.384(14)
C38 C39 . 1.386(15)
C38 H38A . 0.9500
C39 C40 . 1.387(15)
C39 C42 . 1.520(14)
C40 C41 . 1.384(14)
C40 H40A . 0.9500
C41 H41A . 0.9500
C42 O11 . 1.249(12)
C42 O12 . 1.261(13)
C43 O13 . 1.260(12)
C43 O14 . 1.292(11)
C43 C44 . 1.483(13)
C44 C49 . 1.408(15)
C44 C45 . 1.414(14)
C45 C46 . 1.368(13)
C45 H45A . 0.9500
C46 F7 . 1.355(11)
C46 C47 . 1.385(14)
C47 C48 . 1.393(16)
C47 C50 . 1.493(14)
C48 C49 . 1.402(15)
C48 H48A . 0.9500
C49 H49A . 0.9500
C50 C51 . 1.363(15)
C50 C55 . 1.414(15)
C51 F8A . 1.367(14)
C51 C52 . 1.390(14)
C51 H51A . 0.9500
C52 C53 . 1.382(15)
C52 H52A . 0.9500
C53 C54 . 1.380(14)
C53 C56 . 1.529(13)
C54 C55 . 1.389(14)
C54 H54A . 0.9500
C55 F8 . 1.358(18)
C55 H55A . 0.9500
C56 O16 . 1.238(13)
C56 O15 . 1.292(13)
C57 N2 . 1.355(11)
C57 N3 . 1.396(12)
C57 H57A . 0.9500
C58 N3 . 1.307(12)
C58 N1 . 1.361(12)
C58 H58A . 0.9500
C59 N6 . 1.299(12)
C59 N5 . 1.314(12)
C59 H59A . 0.9500
C60 N4 . 1.319(12)
C60 N6 . 1.403(12)
C60 H60A . 0.9500
C61 N8 . 1.297(12)
C61 N9 . 1.394(12)
C61 H61A . 0.9500
C62 N7 . 1.277(12)
C62 N9 . 1.320(12)
C62 H62A . 0.9500
C63 N12 . 1.273(12)
C63 N11 . 1.341(12)
C63 H63A . 0.9500
C64 N10 . 1.346(11)
C64 N12 . 1.371(12)
C64 H64A . 0.9500
C65 O17 . 1.285(12)
C65 N13 . 1.290(13)
C65 H65A . 0.9500
C66 N13 . 1.420(14)
C66 H66A . 0.9800
C66 H66B . 0.9800
C66 H66C . 0.9800
C67 N13 . 1.484(15)
C67 H67A . 0.9800
C67 H67B . 0.9800
C67 H67C . 0.9800
C68 N14 . 1.284(16)
C68 O18 . 1.284(14)
C68 H68A . 0.9500
C69 N14 . 1.424(16)
C69 H69A . 0.9800
C69 H69B . 0.9800
C69 H69C . 0.9800
C70 N14 . 1.466(17)
C70 H70A . 0.9800
C70 H70B . 0.9800
C70 H70C . 0.9800
C71 O19 . 1.239(12)
C71 N15 . 1.293(13)
C71 H71A . 0.9500
C72 N15 . 1.453(13)
C72 H72A . 0.9800
C72 H72B . 0.9800
C72 H72C . 0.9800
C73 N15 . 1.456(16)
C73 H73A . 0.9800
C73 H73B . 0.9800
C73 H73C . 0.9800
C74 O20 . 1.256(14)
C74 N16 . 1.293(16)
C74 H74A . 0.9500
C75 N16 . 1.465(16)
C75 H75A . 0.9800
C75 H75B . 0.9800
C75 H75C . 0.9800
C76 N16 . 1.416(16)
C76 H76A . 0.9800
C76 H76B . 0.9800
C76 H76C . 0.9800
O3 Cd3 2_575 2.299(7)
O4 Cd2 2_575 2.264(7)
O7 Cd3 4_464 2.410(7)
O8 Cd3 4_464 2.379(6)
O8 Cd2 4_464 2.444(7)
O11 Cd4 2_585 2.265(7)
O12 Cd5 2_585 2.235(7)
O15 Cd6 4_575 2.293(7)
O16 Cd5 4_575 2.249(6)
N1 N2 . 1.430(11)
N3 Cd6 3_545 2.223(7)
N4 N5 . 1.369(11)
N6 Cd4 3_445 2.246(7)
N7 N8 . 1.388(11)
N10 N11 . 1.399(10)
N12 Cd1 1_565 2.242(7)
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_site_symmetry_1
_geom_torsion_site_symmetry_4
_geom_torsion
N1 Cd1 C1 O1 . . -94.9(6)
N12 Cd1 C1 O1 1_545 . 84.0(6)
O5 Cd1 C1 O1 . . 173.2(5)
O17 Cd1 C1 O1 . . -3.2(8)
O2 Cd1 C1 O1 . . 178.5(8)
N1 Cd1 C1 O2 . . 86.6(5)
N12 Cd1 C1 O2 1_545 . -94.5(5)
O5 Cd1 C1 O2 . . -5.3(6)
O17 Cd1 C1 O2 . . 178.3(4)
O1 Cd1 C1 O2 . . -178.5(8)
N1 Cd1 C1 C2 . . -4E1(3)
N12 Cd1 C1 C2 1_545 . 14E1(3)
O5 Cd1 C1 C2 . . -13E1(3)
O17 Cd1 C1 C2 . . 6E1(3)
O1 Cd1 C1 C2 . . 6E1(3)
O2 Cd1 C1 C2 . . -12E1(3)
O1 C1 C2 C3 . . 178.4(9)
O2 C1 C2 C3 . . -1.8(13)
Cd1 C1 C2 C3 . . 12E1(3)
O1 C1 C2 C7 . . 0.9(13)
O2 C1 C2 C7 . . -179.3(9)
Cd1 C1 C2 C7 . . -6E1(3)
C7 C2 C3 C4 . . 1.4(14)
C1 C2 C3 C4 . . -176.1(9)
C2 C3 C4 F1 . . 177.0(10)
C2 C3 C4 C5 . . 0.6(16)
F1 C4 C5 C6 . . -178.4(11)
C3 C4 C5 C6 . . -1.9(17)
F1 C4 C5 C8 . . -2.4(16)
C3 C4 C5 C8 . . 174.0(10)
C4 C5 C6 F1A . . 165.9(16)
C8 C5 C6 F1A . . -10(2)
C4 C5 C6 C7 . . 1.3(18)
C8 C5 C6 C7 . . -174.7(11)
F1A C6 C7 C2 . . -163.3(16)
C5 C6 C7 C2 . . 0.6(18)
C3 C2 C7 C6 . . -2.0(16)
C1 C2 C7 C6 . . 175.6(10)
C4 C5 C8 C13 . . 131.2(12)
C6 C5 C8 C13 . . -53.0(16)
C4 C5 C8 C9 . . -53.3(16)
C6 C5 C8 C9 . . 122.5(13)
C13 C8 C9 F2A . . 175.3(18)
C5 C8 C9 F2A . . 0(2)
C13 C8 C9 C10 . . 2.2(16)
C5 C8 C9 C10 . . -173.6(10)
F2A C9 C10 C11 . . -175.6(16)
C8 C9 C10 C11 . . -2.1(17)
C9 C10 C11 C12 . . -0.7(16)
C9 C10 C11 C14 . . 178.7(10)
C10 C11 C12 C13 . . 3.2(16)
C14 C11 C12 C13 . . -176.1(10)
C9 C8 C13 F2 . . 177.5(11)
C5 C8 C13 F2 . . -6.8(18)
C9 C8 C13 C12 . . 0.5(18)
C5 C8 C13 C12 . . 176.3(11)
C11 C12 C13 F2 . . 179.7(11)
C11 C12 C13 C8 . . -3.2(18)
C12 C11 C14 O4 . . 144.1(10)
C10 C11 C14 O4 . . -35.3(14)
C12 C11 C14 O3 . . -33.7(14)
C10 C11 C14 O3 . . 146.9(10)
O5 C15 C16 C17 . . 14.1(14)
O6 C15 C16 C17 . . -162.0(9)
O5 C15 C16 C21 . . -170.7(9)
O6 C15 C16 C21 . . 13.2(13)
C21 C16 C17 C18 . . -1.0(15)
C15 C16 C17 C18 . . 174.3(9)
C16 C17 C18 F3 . . 177.8(9)
C16 C17 C18 C19 . . 0.5(15)
F3 C18 C19 C20 . . -175.3(10)
C17 C18 C19 C20 . . 1.9(16)
F3 C18 C19 C22 . . 5.6(16)
C17 C18 C19 C22 . . -177.2(9)
C18 C19 C20 C21 . . -3.9(16)
C22 C19 C20 C21 . . 175.1(10)
C17 C16 C21 C20 . . -1.0(15)
C15 C16 C21 C20 . . -176.2(9)
C19 C20 C21 C16 . . 3.6(16)
C20 C19 C22 C23 . . -120.1(12)
C18 C19 C22 C23 . . 58.9(15)
C20 C19 C22 C27 . . 52.8(14)
C18 C19 C22 C27 . . -128.2(11)
C27 C22 C23 F4A . . 177.0(11)
C19 C22 C23 F4A . . -9.8(17)
C27 C22 C23 C24 . . -2.6(16)
C19 C22 C23 C24 . . 170.6(10)
F4A C23 C24 C25 . . -177.7(12)
C22 C23 C24 C25 . . 1.9(18)
C23 C24 C25 C26 . . 1.2(16)
C23 C24 C25 C28 . . -176.7(10)
C24 C25 C26 C27 . . -3.5(15)
C28 C25 C26 C27 . . 174.4(9)
C25 C26 C27 F4 . . 179.6(11)
C25 C26 C27 C22 . . 2.8(15)
C23 C22 C27 F4 . . -176.7(11)
C19 C22 C27 F4 . . 9.9(16)
C23 C22 C27 C26 . . 0.2(15)
C19 C22 C27 C26 . . -173.2(10)
C24 C25 C28 O7 . . 11.8(14)
C26 C25 C28 O7 . . -166.1(9)
C24 C25 C28 O8 . . -165.1(9)
C26 C25 C28 O8 . . 16.9(13)
C24 C25 C28 Cd3 . 4_464 -75(9)
C26 C25 C28 Cd3 . 4_464 107(9)
N6 Cd4 C29 O9 3 . -82.6(6)
O11 Cd4 C29 O9 2_584 . -172.9(5)
N7 Cd4 C29 O9 . . 93.3(6)
O19 Cd4 C29 O9 . . -1.3(9)
O10 Cd4 C29 O9 . . 177.7(8)
N6 Cd4 C29 O10 3 . 99.7(5)
O11 Cd4 C29 O10 2_584 . 9.4(6)
N7 Cd4 C29 O10 . . -84.4(5)
O19 Cd4 C29 O10 . . -179.0(5)
O9 Cd4 C29 O10 . . -177.7(8)
N6 Cd4 C29 C30 3 . -12(17)
O11 Cd4 C29 C30 2_584 . -102(17)
N7 Cd4 C29 C30 . . 164(17)
O19 Cd4 C29 C30 . . 69(17)
O9 Cd4 C29 C30 . . 71(17)
O10 Cd4 C29 C30 . . -112(17)
O9 C29 C30 C31 . . 5.1(14)
O10 C29 C30 C31 . . -174.7(9)
Cd4 C29 C30 C31 . . -64(17)
O9 C29 C30 C35 . . -173.4(9)
O10 C29 C30 C35 . . 6.8(14)
Cd4 C29 C30 C35 . . 117(17)
C35 C30 C31 C32 . . 0.1(16)
C29 C30 C31 C32 . . -178.4(10)
C30 C31 C32 F5A . . 178.1(12)
C30 C31 C32 C33 . . 3.9(17)
F5A C32 C33 C34 . . -179.2(11)
C31 C32 C33 C34 . . -4.8(16)
F5A C32 C33 C36 . . -4.1(17)
C31 C32 C33 C36 . . 170.3(10)
C32 C33 C34 F5 . . 175.0(15)
C36 C33 C34 F5 . . -0.2(19)
C32 C33 C34 C35 . . 1.9(16)
C36 C33 C34 C35 . . -173.3(10)
F5 C34 C35 C30 . . -170.9(16)
C33 C34 C35 C30 . . 1.9(17)
C31 C30 C35 C34 . . -2.9(16)
C29 C30 C35 C34 . . 175.6(10)
C32 C33 C36 C37 . . 62.4(15)
C34 C33 C36 C37 . . -122.7(12)
C32 C33 C36 C41 . . -115.3(12)
C34 C33 C36 C41 . . 59.6(15)
C41 C36 C37 F6 . . -177.8(10)
C33 C36 C37 F6 . . 4.4(16)
C41 C36 C37 C38 . . 2.2(17)
C33 C36 C37 C38 . . -175.6(10)
C36 C37 C38 C39 . . 1.8(17)
F6 C37 C38 C39 . . -178.2(9)
C37 C38 C39 C40 . . -3.8(16)
C37 C38 C39 C42 . . 173.0(9)
C38 C39 C40 C41 . . 1.8(17)
C42 C39 C40 C41 . . -175.0(10)
C39 C40 C41 C36 . . 2.4(18)
C37 C36 C41 C40 . . -4.3(17)
C33 C36 C41 C40 . . 173.6(11)
C38 C39 C42 O11 . . 16.6(15)
C40 C39 C42 O11 . . -166.5(10)
C38 C39 C42 O12 . . -163.4(10)
C40 C39 C42 O12 . . 13.4(15)
N11 Cd6 C43 O13 . . 105.0(5)
N3 Cd6 C43 O13 3_455 . -82.8(5)
O15 Cd6 C43 O13 4_474 . -164.9(5)
O20 Cd6 C43 O13 . . 14.0(6)
O14 Cd6 C43 O13 . . -178.5(8)
N11 Cd6 C43 O14 . . -76.5(5)
N3 Cd6 C43 O14 3_455 . 95.7(5)
O15 Cd6 C43 O14 4_474 . 13.7(6)
O20 Cd6 C43 O14 . . -167.5(5)
O13 Cd6 C43 O14 . . 178.5(8)
N11 Cd6 C43 C44 . . 160(12)
N3 Cd6 C43 C44 3_455 . -27(12)
O15 Cd6 C43 C44 4_474 . -109(12)
O20 Cd6 C43 C44 . . 69(12)
O13 Cd6 C43 C44 . . 55(12)
O14 Cd6 C43 C44 . . -123(12)
O13 C43 C44 C49 . . -0.7(14)
O14 C43 C44 C49 . . -176.2(9)
Cd6 C43 C44 C49 . . -55(12)
O13 C43 C44 C45 . . -177.7(9)
O14 C43 C44 C45 . . 6.8(13)
Cd6 C43 C44 C45 . . 128(12)
C49 C44 C45 C46 . . -0.2(15)
C43 C44 C45 C46 . . 176.8(9)
C44 C45 C46 F7 . . -179.2(9)
C44 C45 C46 C47 . . -1.3(16)
F7 C46 C47 C48 . . 179.1(10)
C45 C46 C47 C48 . . 1.3(17)
F7 C46 C47 C50 . . 3.3(16)
C45 C46 C47 C50 . . -174.6(10)
C46 C47 C48 C49 . . 0.3(18)
C50 C47 C48 C49 . . 176.3(11)
C47 C48 C49 C44 . . -1.7(19)
C45 C44 C49 C48 . . 1.7(17)
C43 C44 C49 C48 . . -175.4(10)
C46 C47 C50 C51 . . 52.8(16)
C48 C47 C50 C51 . . -123.0(12)
C46 C47 C50 C55 . . -128.5(12)
C48 C47 C50 C55 . . 55.7(16)
C55 C50 C51 F8A . . -176.6(11)
C47 C50 C51 F8A . . 2.2(17)
C55 C50 C51 C52 . . -5.8(17)
C47 C50 C51 C52 . . 173.0(10)
C50 C51 C52 C53 . . 4.7(17)
F8A C51 C52 C53 . . 175.6(10)
C51 C52 C53 C54 . . -0.6(16)
C51 C52 C53 C56 . . -175.6(9)
C52 C53 C54 C55 . . -2.0(17)
C56 C53 C54 C55 . . 172.9(10)
C53 C54 C55 F8 . . 176.4(14)
C53 C54 C55 C50 . . 0.8(18)
C51 C50 C55 F8 . . -172.6(14)
C47 C50 C55 F8 . . 9(2)
C51 C50 C55 C54 . . 3.0(17)
C47 C50 C55 C54 . . -175.8(11)
C54 C53 C56 O16 . . -142.5(11)
C52 C53 C56 O16 . . 32.3(13)
C54 C53 C56 O15 . . 38.0(14)
C52 C53 C56 O15 . . -147.2(10)
O2 C1 O1 Cd1 . . 1.6(9)
C2 C1 O1 Cd1 . . -178.6(7)
N1 Cd1 O1 C1 . . 84.7(6)
N12 Cd1 O1 C1 1_545 . -95.1(6)
O5 Cd1 O1 C1 . . -12.9(9)
O17 Cd1 O1 C1 . . 177.9(5)
O2 Cd1 O1 C1 . . -0.9(5)
O1 C1 O2 Cd1 . . -1.5(9)
C2 C1 O2 Cd1 . . 178.7(7)
O1 C1 O2 Cd2 . . -106.7(10)
C2 C1 O2 Cd2 . . 73.5(12)
Cd1 C1 O2 Cd2 . . -105.2(8)
N1 Cd1 O2 C1 . . -92.0(5)
N12 Cd1 O2 C1 1_545 . 85.8(5)
O5 Cd1 O2 C1 . . 175.8(5)
O17 Cd1 O2 C1 . . -8(2)
O1 Cd1 O2 C1 . . 0.8(5)
N1 Cd1 O2 Cd2 . . 49.8(3)
N12 Cd1 O2 Cd2 1_545 . -132.4(2)
O5 Cd1 O2 Cd2 . . -42.4(3)
O17 Cd1 O2 Cd2 . . 134.2(17)
O1 Cd1 O2 Cd2 . . 142.6(3)
C1 Cd1 O2 Cd2 . . 141.8(6)
O6 Cd2 O2 C1 . . 162.7(9)
N2 Cd2 O2 C1 . . 59.3(9)
N4 Cd2 O2 C1 . . -110.6(9)
O4 Cd2 O2 C1 2_574 . 68(3)
O8 Cd2 O2 C1 4_565 . -24.5(9)
O6 Cd2 O2 Cd1 . . 60.4(3)
N2 Cd2 O2 Cd1 . . -43.0(3)
N4 Cd2 O2 Cd1 . . 147.2(3)
O4 Cd2 O2 Cd1 2_574 . -35(3)
O8 Cd2 O2 Cd1 4_565 . -126.7(2)
O4 C14 O3 Cd3 . 2_575 -27.6(15)
C11 C14 O3 Cd3 . 2_575 149.9(7)
O3 C14 O4 Cd2 . 2_575 -22.9(16)
C11 C14 O4 Cd2 . 2_575 159.5(7)
O6 C15 O5 Cd1 . . 40.3(15)
C16 C15 O5 Cd1 . . -135.0(7)
N1 Cd1 O5 C15 . . -98.9(8)
N12 Cd1 O5 C15 1_545 . 79.7(8)
O17 Cd1 O5 C15 . . 168.5(8)
O1 Cd1 O5 C15 . . -1.9(11)
O2 Cd1 O5 C15 . . -11.9(8)
C1 Cd1 O5 C15 . . -9.3(9)
O5 C15 O6 Cd2 . . 6.9(17)
C16 C15 O6 Cd2 . . -177.6(6)
N2 Cd2 O6 C15 . . 18.5(10)
N4 Cd2 O6 C15 . . -150.4(10)
O4 Cd2 O6 C15 2_574 . 110.0(9)
O2 Cd2 O6 C15 . . -64.7(9)
O8 Cd2 O6 C15 4_565 . -157.8(18)
O8 C28 O7 Cd3 . 4_464 1.9(9)
C25 C28 O7 Cd3 . 4_464 -175.0(7)
O7 C28 O8 Cd3 . 4_464 -2.0(9)
C25 C28 O8 Cd3 . 4_464 174.9(7)
O7 C28 O8 Cd2 . 4_464 112.4(13)
C25 C28 O8 Cd2 . 4_464 -70.8(16)
Cd3 C28 O8 Cd2 4_464 4_464 114.4(13)
O10 C29 O9 Cd4 . . 2.4(9)
C30 C29 O9 Cd4 . . -177.5(7)
N6 Cd4 O9 C29 3 . 95.1(6)
O11 Cd4 O9 C29 2_584 . 12.5(9)
N7 Cd4 O9 C29 . . -87.1(6)
O19 Cd4 O9 C29 . . 179.2(5)
O10 Cd4 O9 C29 . . -1.3(5)
O9 C29 O10 Cd5 . . 104.5(10)
C30 C29 O10 Cd5 . . -75.7(12)
Cd4 C29 O10 Cd5 . . 106.8(9)
O9 C29 O10 Cd4 . . -2.3(8)
C30 C29 O10 Cd4 . . 177.5(7)
O12 Cd5 O10 C29 2_584 . -165.8(10)
O16 Cd5 O10 C29 4_474 . -48(3)
N8 Cd5 O10 C29 . . -62.6(10)
N10 Cd5 O10 C29 . . 106.6(10)
O14 Cd5 O10 C29 . . 19.8(10)
O12 Cd5 O10 Cd4 2_584 . -62.0(3)
O16 Cd5 O10 Cd4 4_474 . 56(3)
N8 Cd5 O10 Cd4 . . 41.2(3)
N10 Cd5 O10 Cd4 . . -149.5(3)
O14 Cd5 O10 Cd4 . . 123.7(2)
N6 Cd4 O10 C29 3 . -79.9(5)
O11 Cd4 O10 C29 2_584 . -172.2(5)
N7 Cd4 O10 C29 . . 95.0(5)
O19 Cd4 O10 C29 . . 25(12)
O9 Cd4 O10 C29 . . 1.3(5)
N6 Cd4 O10 Cd5 3 . 137.6(3)
O11 Cd4 O10 Cd5 2_584 . 45.3(3)
N7 Cd4 O10 Cd5 . . -47.5(3)
O19 Cd4 O10 Cd5 . . -117(11)
O9 Cd4 O10 Cd5 . . -141.1(3)
C29 Cd4 O10 Cd5 . . -142.4(6)
O12 C42 O11 Cd4 . 2_585 40.7(16)
C39 C42 O11 Cd4 . 2_585 -139.4(7)
O11 C42 O12 Cd5 . 2_585 -1.0(18)
C39 C42 O12 Cd5 . 2_585 179.1(7)
O14 C43 O13 Cd6 . . -1.5(8)
C44 C43 O13 Cd6 . . -176.9(7)
N11 Cd6 O13 C43 . . -78.7(5)
N3 Cd6 O13 C43 3_455 . 99.1(5)
O15 Cd6 O13 C43 4_474 . 29.7(9)
O20 Cd6 O13 C43 . . -167.1(6)
O14 Cd6 O13 C43 . . 0.9(5)
O13 C43 O14 Cd6 . . 1.5(8)
C44 C43 O14 Cd6 . . 176.8(7)
O13 C43 O14 Cd5 . . 107.0(12)
C44 C43 O14 Cd5 . . -77.6(14)
Cd6 C43 O14 Cd5 . . 105.5(12)
N11 Cd6 O14 C43 . . 104.0(5)
N3 Cd6 O14 C43 3_455 . -87.7(5)
O15 Cd6 O14 C43 4_474 . -169.4(5)
O20 Cd6 O14 C43 . . 18.2(7)
O13 Cd6 O14 C43 . . -0.8(5)
N11 Cd6 O14 Cd5 . . -47.4(2)
N3 Cd6 O14 Cd5 3_455 . 120.9(2)
O15 Cd6 O14 Cd5 4_474 . 39.2(3)
O20 Cd6 O14 Cd5 . . -133.2(4)
O13 Cd6 O14 Cd5 . . -152.2(3)
C43 Cd6 O14 Cd5 . . -151.4(6)
O12 Cd5 O14 C43 2_584 . -91(3)
O16 Cd5 O14 C43 4_474 . -163.9(12)
N8 Cd5 O14 C43 . . 106.2(12)
N10 Cd5 O14 C43 . . -65.2(12)
O10 Cd5 O14 C43 . . 21.5(12)
O12 Cd5 O14 Cd6 2_584 . 13(3)
O16 Cd5 O14 Cd6 4_474 . -60.4(2)
N8 Cd5 O14 Cd6 . . -150.3(3)
N10 Cd5 O14 Cd6 . . 38.3(2)
O10 Cd5 O14 Cd6 . . 125.0(2)
O16 C56 O15 Cd6 . 4_575 30.6(13)
C53 C56 O15 Cd6 . 4_575 -150.0(6)
O15 C56 O16 Cd5 . 4_575 26.1(16)
C53 C56 O16 Cd5 . 4_575 -153.3(7)
N13 C65 O17 Cd1 . . -147.7(9)
N1 Cd1 O17 C65 . . -45.9(8)
N12 Cd1 O17 C65 1_545 . 136.5(8)
O5 Cd1 O17 C65 . . 46.8(7)
O1 Cd1 O17 C65 . . -137.7(7)
O2 Cd1 O17 C65 . . -129.9(17)
C1 Cd1 O17 C65 . . -136.1(7)
N14 C68 O18 Cd3 . . -155.3(12)
N5 Cd3 O18 C68 . . 118.0(10)
N9 Cd3 O18 C68 . . -71.7(10)
O3 Cd3 O18 C68 2_574 . -152.7(9)
O8 Cd3 O18 C68 4_565 . 31.9(11)
O7 Cd3 O18 C68 4_565 . 14.0(10)
C28 Cd3 O18 C68 4_565 . 20.3(10)
N15 C71 O19 Cd4 . . 155.4(10)
N6 Cd4 O19 C71 3 . -138.7(8)
O11 Cd4 O19 C71 2_584 . -46.5(8)
N7 Cd4 O19 C71 . . 46.4(8)
O9 Cd4 O19 C71 . . 139.7(8)
O10 Cd4 O19 C71 . . 116(11)
C29 Cd4 O19 C71 . . 140.4(8)
N16 C74 O20 Cd6 . . 153.1(12)
N11 Cd6 O20 C74 . . -106.0(10)
N3 Cd6 O20 C74 3_455 . 86.5(10)
O15 Cd6 O20 C74 4_474 . 167.5(9)
O13 Cd6 O20 C74 . . -5.1(9)
O14 Cd6 O20 C74 . . -20.8(11)
C43 Cd6 O20 C74 . . -11.5(10)
N3 C58 N1 N2 . . 0.6(10)
N3 C58 N1 Cd1 . . -175.7(8)
N12 Cd1 N1 C58 1_545 . 83(6)
O5 Cd1 N1 C58 . . -126.2(11)
O17 Cd1 N1 C58 . . -39.2(11)
O1 Cd1 N1 C58 . . 78.1(11)
O2 Cd1 N1 C58 . . 133.3(11)
C1 Cd1 N1 C58 . . 105.0(11)
N12 Cd1 N1 N2 1_545 . -93(6)
O5 Cd1 N1 N2 . . 57.8(6)
O17 Cd1 N1 N2 . . 144.8(6)
O1 Cd1 N1 N2 . . -97.9(6)
O2 Cd1 N1 N2 . . -42.7(6)
C1 Cd1 N1 N2 . . -71.0(6)
N3 C57 N2 N1 . . -0.2(10)
N3 C57 N2 Cd2 . . 163.0(6)
C58 N1 N2 C57 . . -0.2(10)
Cd1 N1 N2 C57 . . 177.5(6)
C58 N1 N2 Cd2 . . -163.0(6)
Cd1 N1 N2 Cd2 . . 14.7(9)
O6 Cd2 N2 C57 . . 137.3(7)
N4 Cd2 N2 C57 . . -93.4(14)
O4 Cd2 N2 C57 2_574 . 42.2(8)
O2 Cd2 N2 C57 . . -138.5(8)
O8 Cd2 N2 C57 4_565 . -43.2(7)
O6 Cd2 N2 N1 . . -62.2(7)
N4 Cd2 N2 N1 . . 67.1(14)
O4 Cd2 N2 N1 2_574 . -157.3(7)
O2 Cd2 N2 N1 . . 22.0(7)
O8 Cd2 N2 N1 4_565 . 117.3(7)
N1 C58 N3 C57 . . -0.7(10)
N1 C58 N3 Cd6 . 3_545 -163.6(6)
N2 C57 N3 C58 . . 0.5(10)
N2 C57 N3 Cd6 . 3_545 166.3(6)
N6 C60 N4 N5 . . 2.4(10)
N6 C60 N4 Cd2 . . 164.9(6)
O6 Cd2 N4 C60 . . 37.2(8)
N2 Cd2 N4 C60 . . -93.7(13)
O4 Cd2 N4 C60 2_574 . 131.5(8)
O2 Cd2 N4 C60 . . -48.6(8)
O8 Cd2 N4 C60 4_565 . -143.7(8)
O6 Cd2 N4 N5 . . -163.0(7)
N2 Cd2 N4 N5 . . 66.1(15)
O4 Cd2 N4 N5 2_574 . -68.7(7)
O2 Cd2 N4 N5 . . 111.2(7)
O8 Cd2 N4 N5 4_565 . 16.1(7)
N6 C59 N5 N4 . . 0.3(11)
N6 C59 N5 Cd3 . . 174.1(7)
C60 N4 N5 C59 . . -1.6(10)
Cd2 N4 N5 C59 . . -164.4(7)
C60 N4 N5 Cd3 . . -177.3(6)
Cd2 N4 N5 Cd3 . . 20.0(9)
N9 Cd3 N5 C59 . . -98(2)
O18 Cd3 N5 C59 . . 0.0(11)
O3 Cd3 N5 C59 2_574 . -117.0(11)
O8 Cd3 N5 C59 4_565 . 141.5(11)
O7 Cd3 N5 C59 4_565 . 88.5(11)
C28 Cd3 N5 C59 4_565 . 115.3(11)
N9 Cd3 N5 N4 . . 75.9(19)
O18 Cd3 N5 N4 . . 173.4(6)
O3 Cd3 N5 N4 2_574 . 56.4(6)
O8 Cd3 N5 N4 4_565 . -45.1(6)
O7 Cd3 N5 N4 4_565 . -98.1(6)
C28 Cd3 N5 N4 4_565 . -71.3(6)
N5 C59 N6 C60 . . 1.1(11)
N5 C59 N6 Cd4 . 3_445 177.1(7)
N4 C60 N6 C59 . . -2.1(11)
N4 C60 N6 Cd4 . 3_445 -178.6(6)
N9 C62 N7 N8 . . -0.8(11)
N9 C62 N7 Cd4 . . 179.5(8)
N6 Cd4 N7 C62 3 . -60(4)
O11 Cd4 N7 C62 2_584 . 122.0(12)
O19 Cd4 N7 C62 . . 38.1(12)
O9 Cd4 N7 C62 . . -85.6(12)
O10 Cd4 N7 C62 . . -140.8(12)
C29 Cd4 N7 C62 . . -113.0(12)
N6 Cd4 N7 N8 3 . 120(3)
O11 Cd4 N7 N8 2_584 . -57.7(6)
O19 Cd4 N7 N8 . . -141.6(6)
O9 Cd4 N7 N8 . . 94.7(6)
O10 Cd4 N7 N8 . . 39.5(6)
C29 Cd4 N7 N8 . . 67.3(6)
N9 C61 N8 N7 . . 3.3(10)
N9 C61 N8 Cd5 . . -166.1(6)
C62 N7 N8 C61 . . -1.6(10)
Cd4 N7 N8 C61 . . 178.2(6)
C62 N7 N8 Cd5 . . 167.2(6)
Cd4 N7 N8 Cd5 . . -12.9(9)
O12 Cd5 N8 C61 2_584 . -127.7(8)
O16 Cd5 N8 C61 4_474 . -33.2(8)
N10 Cd5 N8 C61 . . 91.2(13)
O10 Cd5 N8 C61 . . 145.4(8)
O14 Cd5 N8 C61 . . 50.5(7)
O12 Cd5 N8 N7 2_584 . 65.2(8)
O16 Cd5 N8 N7 4_474 . 159.7(8)
N10 Cd5 N8 N7 . . -75.9(14)
O10 Cd5 N8 N7 . . -21.7(7)
O14 Cd5 N8 N7 . . -116.6(8)
N7 C62 N9 C61 . . 2.6(11)
N7 C62 N9 Cd3 . . 164.3(7)
N8 C61 N9 C62 . . -3.6(10)
N8 C61 N9 Cd3 . . -167.4(6)
N5 Cd3 N9 C62 . . -110.4(18)
O18 Cd3 N9 C62 . . 152.2(9)
O3 Cd3 N9 C62 2_574 . -90.6(9)
O8 Cd3 N9 C62 4_565 . 9.9(9)
O7 Cd3 N9 C62 4_565 . 63.8(9)
C28 Cd3 N9 C62 4_565 . 37.1(9)
N5 Cd3 N9 C61 . . 48(2)
O18 Cd3 N9 C61 . . -49.6(7)
O3 Cd3 N9 C61 2_574 . 67.5(7)
O8 Cd3 N9 C61 4_565 . 168.0(7)
O7 Cd3 N9 C61 4_565 . -138.1(7)
C28 Cd3 N9 C61 4_565 . -164.8(7)
N12 C64 N10 N11 . . -3.3(10)
N12 C64 N10 Cd5 . . -160.1(6)
O12 Cd5 N10 C64 2_584 . -43.1(7)
O16 Cd5 N10 C64 4_474 . -137.4(7)
N8 Cd5 N10 C64 . . 99.0(13)
O10 Cd5 N10 C64 . . 45.0(7)
O14 Cd5 N10 C64 . . 139.5(7)
O12 Cd5 N10 N11 2_584 . 163.9(6)
O16 Cd5 N10 N11 4_474 . 69.6(6)
N8 Cd5 N10 N11 . . -54.0(14)
O10 Cd5 N10 N11 . . -108.0(6)
O14 Cd5 N10 N11 . . -13.5(6)
N12 C63 N11 N10 . . -3.3(10)
N12 C63 N11 Cd6 . . -176.0(7)
C64 N10 N11 C63 . . 3.8(9)
Cd5 N10 N11 C63 . . 161.1(6)
C64 N10 N11 Cd6 . . 178.9(5)
Cd5 N10 N11 Cd6 . . -23.8(7)
N3 Cd6 N11 C63 3_455 . 104.0(15)
O15 Cd6 N11 C63 4_474 . 116.2(10)
O20 Cd6 N11 C63 . . 0.2(10)
O13 Cd6 N11 C63 . . -86.0(10)
O14 Cd6 N11 C63 . . -140.4(10)
C43 Cd6 N11 C63 . . -113.0(10)
N3 Cd6 N11 N10 3_455 . -68.1(14)
O15 Cd6 N11 N10 4_474 . -55.8(5)
O20 Cd6 N11 N10 . . -171.8(6)
O13 Cd6 N11 N10 . . 101.9(5)
O14 Cd6 N11 N10 . . 47.5(5)
C43 Cd6 N11 N10 . . 74.9(6)
N11 C63 N12 C64 . . 1.4(11)
N11 C63 N12 Cd1 . 1_565 -171.5(6)
N10 C64 N12 C63 . . 1.3(10)
N10 C64 N12 Cd1 . 1_565 175.2(5)
O17 C65 N13 C66 . . 1.2(19)
O17 C65 N13 C67 . . 179.5(12)
O18 C68 N14 C69 . . -1(2)
O18 C68 N14 C70 . . 178.9(14)
O19 C71 N15 C72 . . -1(2)
O19 C71 N15 C73 . . -175.9(13)
O20 C74 N16 C76 . . 0(2)
O20 C74 N16 C75 . . 178.4(13)

_cod_database_fobs_code 2021810
