#------------------------------------------------------------------------------
#$Date: 2020-06-05 12:42:00 +0300 (Fri, 05 Jun 2020) $
#$Revision: 252681 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/64/7126484.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_7126484
loop_
_publ_author_name
'Chen, Jing'
'Chao, Meng-Yao'
'Yan Liu, ?'
'Xu, Bo-Wei'
'Zhang, Wen-Hua'
'Young, David J.'
_publ_section_title
;
 An N,N'-diethylformamide solvent-induced conversion cascade within a
 metal-organic framework single crystal.
;
_journal_issue                   44
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              5877
_journal_page_last               5880
_journal_paper_doi               10.1039/d0cc02420a
_journal_volume                  56
_journal_year                    2020
_chemical_formula_sum            'C89 H73 Cd3 Cl3 N6 O14'
_chemical_formula_weight         1894.08
_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   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2020-01-17 deposited with the CCDC.	2020-04-28 downloaded from the CCDC.
;
_cell_angle_alpha                92.380(4)
_cell_angle_beta                 111.486(4)
_cell_angle_gamma                116.958(3)
_cell_formula_units_Z            2
_cell_length_a                   16.400(3)
_cell_length_b                   16.980(3)
_cell_length_c                   20.488(3)
_cell_measurement_reflns_used    9693
_cell_measurement_temperature    210(2)
_cell_measurement_theta_max      27.28
_cell_measurement_theta_min      2.21
_cell_volume                     4581.4(14)
_computing_cell_refinement       'Bruker D8 Quest'
_computing_data_collection       'Bruker D8 Quest'
_computing_data_reduction        'Bruker D8 Quest'
_computing_molecular_graphics    'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXL-2016/6 (Sheldrick, 2016)'
_diffrn_ambient_temperature      210(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0945
_diffrn_reflns_av_unetI/netI     0.1119
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            91900
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.309
_diffrn_reflns_theta_min         2.207
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.839
_exptl_absorpt_correction_T_max  0.935
_exptl_absorpt_correction_T_min  0.860
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 Sheldrick, G.M. SADABS (Program for Scaling and Correction of Area Detector
 Data), version 2008/1; University of Göttingen: Göttingen, Germany, 2008.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.373
_exptl_crystal_description       block
_exptl_crystal_F_000             1912
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.080
_refine_diff_density_max         2.210
_refine_diff_density_min         -3.494
_refine_diff_density_rms         0.167
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1113
_refine_ls_number_reflns         22486
_refine_ls_number_restraints     359
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.1571
_refine_ls_R_factor_gt           0.0943
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0791P)²+62.1527P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2280
_refine_ls_wR_factor_ref         0.2572
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13275
_reflns_number_total             22486
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0cc02420a2.cif
_cod_data_source_block           CD3-60MIN
_cod_depositor_comments
'Adding full bibliography for 7126483--7126489.cif.'
_cod_original_cell_volume        4581.5(12)
_cod_database_code               7126484
_publcif_datablock.id            {49742bde-0085-4387-8ae9-1a75c3843601}
_shelx_shelxl_version_number     2016/6
_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_min   0.850
_shelx_estimated_absorpt_t_max   0.936
_publcif_funding_html
;
;
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 0.13717(5) 0.80080(4) 0.58661(4) 0.02982(17) Uani 1 1 d . . . . .
Cd2 Cd 0.21548(4) 0.69894(4) 0.76133(4) 0.02751(16) Uani 1 1 d . . . . .
Cd3 Cd 0.31494(4) 0.61490(4) 0.94200(4) 0.02723(16) Uani 1 1 d . . . . .
O2 O 0.0396(4) 0.7741(4) 0.6451(4) 0.0337(15) Uani 1 1 d . . . . .
O3 O 0.0602(5) 0.6784(5) 0.7136(4) 0.0445(18) Uani 1 1 d . . . . .
O4 O -0.8904(5) 0.6467(5) 0.5456(4) 0.0493(19) Uani 1 1 d . . . . .
O5 O -0.7736(4) 0.7323(4) 0.6536(3) 0.0315(14) Uani 1 1 d . . . . .
O6 O -0.8417(6) -0.0590(4) 0.5783(5) 0.053(2) Uani 1 1 d . . . . .
O7 O -0.6988(7) -0.0361(6) 0.6624(5) 0.068(2) Uani 1 1 d . . . . .
O9 O 0.3753(5) 0.7306(6) 0.8081(4) 0.052(2) Uani 1 1 d . . . . .
O10 O 0.4177(5) 0.6584(5) 0.8890(5) 0.052(2) Uani 1 1 d . . . . .
O11 O 1.2826(5) 1.4665(4) 0.9063(4) 0.0397(16) Uani 1 1 d . . . . .
O12 O 1.1883(5) 1.4845(4) 0.9502(4) 0.0436(17) Uani 1 1 d . . . . .
O13 O 1.2987(5) 0.7329(5) 0.9885(4) 0.0476(19) Uani 1 1 d . . . . .
O14 O 1.2059(4) 0.6659(4) 0.8721(3) 0.0291(13) Uani 1 1 d . . . . .
N1 N -0.0088(6) 0.7474(6) 0.4783(4) 0.0393(19) Uani 1 1 d . . . . .
N2 N -0.5565(6) 0.6427(5) 0.0518(4) 0.0363(18) Uani 1 1 d . . . . .
N4 N 0.1231(6) 0.5411(5) 0.7152(5) 0.0400(19) Uani 1 1 d . . . . .
N5 N -0.2738(8) -0.0992(7) 0.6220(6) 0.062(3) Uani 1 1 d . . . . .
C1 C -0.0729(7) 0.6607(8) 0.4457(5) 0.043(2) Uani 1 1 d . . . . .
H1A H -0.059160 0.617814 0.467572 0.051 Uiso 1 1 calc R U . . .
C2 C -0.1578(7) 0.6285(8) 0.3823(6) 0.047(3) Uani 1 1 d . . . . .
H2A H -0.201000 0.565188 0.362866 0.057 Uiso 1 1 calc R U . . .
C3 C -0.1805(8) 0.6856(8) 0.3474(6) 0.049(3) Uani 1 1 d . . . . .
C4 C -0.1149(8) 0.7794(8) 0.3803(6) 0.051(3) Uani 1 1 d . . . . .
H4A H -0.128024 0.822656 0.358584 0.061 Uiso 1 1 calc R U . . .
C5 C -0.0292(8) 0.8075(7) 0.4463(6) 0.045(3) Uani 1 1 d . . . . .
H5A H 0.014986 0.870187 0.468438 0.054 Uiso 1 1 calc R U . . .
C6 C -0.2692(8) 0.6553(8) 0.2755(6) 0.049(3) Uani 1 1 d . . . . .
H6A H -0.291178 0.601061 0.243513 0.059 Uiso 1 1 calc R U . . .
C7 C -0.3175(8) 0.6988(8) 0.2546(6) 0.050(3) Uani 1 1 d . . . . .
H7A H -0.296861 0.750891 0.288486 0.060 Uiso 1 1 calc R U . . .
C8 C -0.4012(8) 0.6759(7) 0.1835(5) 0.042(2) Uani 1 1 d . . . . .
C9 C -0.4272(7) 0.6151(8) 0.1238(6) 0.047(3) Uani 1 1 d . . . . .
H9A H -0.391573 0.583878 0.126988 0.057 Uiso 1 1 calc R U . . .
C10 C -0.5056(7) 0.5991(7) 0.0585(6) 0.044(3) Uani 1 1 d . . . . .
H10A H -0.523160 0.556373 0.018024 0.053 Uiso 1 1 calc R U . . .
C11 C -0.5321(9) 0.7009(8) 0.1097(6) 0.055(3) Uani 1 1 d . . . . .
H11A H -0.569543 0.730532 0.105844 0.066 Uiso 1 1 calc R U . . .
C12 C -0.4545(9) 0.7197(8) 0.1751(6) 0.054(3) Uani 1 1 d . . . . .
H12A H -0.437902 0.763282 0.214619 0.065 Uiso 1 1 calc R U . . .
C18 C 0.0072(6) 0.7072(6) 0.6725(5) 0.0288(19) Uani 1 1 d . . . . .
C19 C -0.1026(6) 0.6576(6) 0.6551(5) 0.0288(19) Uani 1 1 d . . . . .
C20 C -0.1439(7) 0.5767(6) 0.6751(6) 0.040(2) Uani 1 1 d . . . . .
H20A H -0.101534 0.554988 0.701393 0.048 Uiso 1 1 calc R U . . .
C21 C -0.2444(7) 0.5284(7) 0.6574(6) 0.041(2) Uani 1 1 d . . . . .
H21A H -0.270615 0.472746 0.670382 0.050 Uiso 1 1 calc R U . . .
C22 C -0.3110(7) 0.5592(6) 0.6200(6) 0.035(2) Uani 1 1 d . . . . .
C23 C -0.2687(7) 0.6400(6) 0.6016(6) 0.037(2) Uani 1 1 d . . . . .
H23A H -0.310663 0.662925 0.577102 0.044 Uiso 1 1 calc R U . . .
C24 C -0.1673(7) 0.6888(7) 0.6175(5) 0.035(2) Uani 1 1 d . . . . .
H24A H -0.141475 0.743224 0.602905 0.042 Uiso 1 1 calc R U . . .
C25 C -0.8118(7) 0.6681(6) 0.5973(5) 0.031(2) Uani 1 1 d . . . . .
C26 C -0.7487(7) 0.6263(6) 0.5952(5) 0.031(2) Uani 1 1 d . . . . .
C27 C -0.6508(7) 0.6612(7) 0.6488(6) 0.039(2) Uani 1 1 d . . . . .
H27A H -0.622991 0.710720 0.687851 0.047 Uiso 1 1 calc R U . . .
C28 C -0.5941(7) 0.6215(7) 0.6440(6) 0.037(2) Uani 1 1 d . . . . .
H28A H -0.527730 0.644825 0.680166 0.045 Uiso 1 1 calc R U . . .
C29 C -0.6329(7) 0.5505(6) 0.5884(6) 0.035(2) Uani 1 1 d . . . . .
C30 C -0.7302(7) 0.5160(6) 0.5335(6) 0.035(2) Uani 1 1 d . . . . .
H30A H -0.756793 0.467062 0.494333 0.043 Uiso 1 1 calc R U . . .
C31 C -0.7879(7) 0.5550(7) 0.5371(5) 0.038(2) Uani 1 1 d . . . . .
H31A H -0.853388 0.532639 0.500081 0.046 Uiso 1 1 calc R U . . .
C32 C -0.7495(8) -0.0093(6) 0.6184(6) 0.040(2) Uani 1 1 d . . . . .
C33 C -0.7007(7) 0.0878(6) 0.6111(6) 0.035(2) Uani 1 1 d . . . . .
C34 C -0.7612(7) 0.1199(6) 0.5672(6) 0.036(2) Uani 1 1 d . . . . .
H34A H -0.832107 0.081672 0.544077 0.043 Uiso 1 1 calc R U . . .
C35 C -0.7182(7) 0.2059(6) 0.5580(6) 0.037(2) Uani 1 1 d . . . . .
H35A H -0.759593 0.224936 0.526034 0.045 Uiso 1 1 calc R U . . .
C36 C -0.6125(7) 0.2673(6) 0.5953(6) 0.034(2) Uani 1 1 d . . . . .
C37 C -0.5534(7) 0.2328(6) 0.6380(6) 0.039(2) Uani 1 1 d . . . . .
H37A H -0.482519 0.270787 0.661824 0.047 Uiso 1 1 calc R U . . .
C38 C -0.5967(7) 0.1448(7) 0.6456(6) 0.039(2) Uani 1 1 d . . . . .
H38A H -0.555430 0.123599 0.674446 0.047 Uiso 1 1 calc R U . . .
C39 C -0.4193(7) 0.5060(7) 0.6048(6) 0.038(2) Uani 1 1 d . . . . .
C40 C -0.4752(7) 0.5498(7) 0.5998(6) 0.041(2) Uani 1 1 d . . . . .
H40A H -0.444159 0.613122 0.604262 0.049 Uiso 1 1 calc R U . . .
C41 C -0.5747(7) 0.5015(6) 0.5883(6) 0.036(2) Uani 1 1 d . . . . .
C42 C -0.6191(7) 0.4106(6) 0.5845(6) 0.035(2) Uani 1 1 d . . . . .
H42A H -0.686942 0.378609 0.577514 0.042 Uiso 1 1 calc R U . . .
C43 C -0.5667(7) 0.3631(6) 0.5905(6) 0.037(2) Uani 1 1 d . . . . .
C44 C -0.4663(7) 0.4140(7) 0.6004(6) 0.038(2) Uani 1 1 d . . . . .
H44A H -0.429180 0.384062 0.604200 0.046 Uiso 1 1 calc R U . . .
C45 C 0.0354(7) 0.5003(6) 0.6562(6) 0.039(2) Uani 1 1 d . . . . .
H45A H 0.017814 0.536264 0.626719 0.047 Uiso 1 1 calc R U . . .
C46 C -0.0326(7) 0.4054(6) 0.6360(5) 0.040(2) Uani 1 1 d . . . . .
H46A H -0.093407 0.379494 0.593381 0.048 Uiso 1 1 calc R U . . .
C47 C -0.0107(8) 0.3502(7) 0.6781(6) 0.044(2) Uani 1 1 d . . . . .
C48 C 0.0790(8) 0.3916(7) 0.7398(6) 0.046(3) Uani 1 1 d . . . . .
H48A H 0.096012 0.357200 0.771347 0.056 Uiso 1 1 calc R U . . .
C49 C 0.1452(8) 0.4858(7) 0.7553(5) 0.040(2) Uani 1 1 d . . . . .
H49A H 0.208449 0.512191 0.795805 0.048 Uiso 1 1 calc R U . . .
C50 C -0.0835(8) 0.2516(7) 0.6530(6) 0.043(2) Uani 1 1 d . . . . .
H50A H -0.139765 0.229794 0.607755 0.052 Uiso 1 1 calc R U . . .
C51 C -0.0748(9) 0.1906(7) 0.6908(7) 0.054(3) Uani 1 1 d . . . . .
H51A H -0.020839 0.212765 0.737256 0.065 Uiso 1 1 calc R U . . .
C52 C -0.1447(9) 0.0913(8) 0.6637(7) 0.050(3) Uani 1 1 d . . . . .
C53 C -0.2100(9) 0.0481(7) 0.5947(6) 0.050(3) Uani 1 1 d . . . . .
H53A H -0.214626 0.081200 0.559186 0.060 Uiso 1 1 calc R U . . .
C54 C -0.2727(9) -0.0488(8) 0.5751(7) 0.057(3) Uani 1 1 d . . . . .
H54A H -0.315610 -0.078243 0.525807 0.068 Uiso 1 1 calc R U . . .
C55 C -0.2090(10) -0.0568(9) 0.6907(9) 0.068(4) Uani 1 1 d . . . . .
H55A H -0.207991 -0.091475 0.725231 0.081 Uiso 1 1 calc R U . . .
C56 C -0.1407(9) 0.0395(8) 0.7143(7) 0.055(3) Uani 1 1 d . . . . .
H56A H -0.093874 0.067268 0.763197 0.066 Uiso 1 1 calc R U . . .
O1 O 0.2528(6) 0.8260(6) 0.5326(4) 0.053(2) Uani 1 1 d . U . . .
C13 C 0.3406(9) 0.8535(9) 0.5778(9) 0.067(3) Uani 1 1 d D U . . .
H13A H 0.352866 0.866237 0.626598 0.081 Uiso 0.856(13) 1 calc R U P A 1
H13B H 0.376365 0.895134 0.623319 0.081 Uiso 0.144(13) 1 calc R U P A 2
N3 N 0.4195(10) 0.8670(11) 0.5660(9) 0.076(3) Uani 0.856(13) 1 d D U P A 1
C14 C 0.385(2) 0.7528(17) 0.4694(16) 0.138(8) Uani 0.856(13) 1 d D U P A 1
H14A H 0.379160 0.744032 0.420549 0.207 Uiso 0.856(13) 1 calc R U P A 1
H14B H 0.438177 0.742877 0.501072 0.207 Uiso 0.856(13) 1 calc R U P A 1
H14C H 0.320949 0.709701 0.469619 0.207 Uiso 0.856(13) 1 calc R U P A 1
C15 C 0.4092(16) 0.8457(14) 0.4951(12) 0.094(5) Uani 0.856(13) 1 d D U P A 1
H15A H 0.472764 0.888372 0.493233 0.112 Uiso 0.856(13) 1 calc R U P A 1
H15B H 0.355767 0.855261 0.461842 0.112 Uiso 0.856(13) 1 calc R U P A 1
C16 C 0.5794(16) 0.9983(17) 0.6549(15) 0.133(9) Uani 0.856(13) 1 d D U P A 1
H16A H 0.644049 1.016162 0.695054 0.200 Uiso 0.856(13) 1 calc R U P A 1
H16B H 0.590983 1.025616 0.616244 0.200 Uiso 0.856(13) 1 calc R U P A 1
H16C H 0.542160 1.018969 0.671175 0.200 Uiso 0.856(13) 1 calc R U P A 1
C17 C 0.5214(13) 0.9002(15) 0.6287(13) 0.109(6) Uani 0.856(13) 1 d D U P A 1
H17A H 0.511250 0.872998 0.668264 0.131 Uiso 0.856(13) 1 calc R U P A 1
H17B H 0.560070 0.879645 0.613337 0.131 Uiso 0.856(13) 1 calc R U P A 1
N3A N 0.373(6) 0.810(5) 0.547(4) 0.090(6) Uani 0.144(13) 1 d D U P A 2
C14A C 0.365(8) 0.806(8) 0.425(4) 0.090(6) Uani 0.144(13) 1 d D U P A 2
H14D H 0.375557 0.845836 0.392679 0.135 Uiso 0.144(13) 1 calc R U P A 2
H14E H 0.410917 0.782357 0.434403 0.135 Uiso 0.144(13) 1 calc R U P A 2
H14F H 0.295509 0.755807 0.402784 0.135 Uiso 0.144(13) 1 calc R U P A 2
C15A C 0.385(8) 0.858(5) 0.493(5) 0.090(6) Uani 0.144(13) 1 d D U P A 2
H15C H 0.454382 0.909202 0.513615 0.108 Uiso 0.144(13) 1 calc R U P A 2
H15D H 0.339417 0.882755 0.482117 0.108 Uiso 0.144(13) 1 calc R U P A 2
C16A C 0.529(6) 0.810(7) 0.563(7) 0.090(6) Uani 0.144(13) 1 d D U P A 2
H16D H 0.568903 0.781055 0.582850 0.135 Uiso 0.144(13) 1 calc R U P A 2
H16E H 0.509014 0.801209 0.511591 0.135 Uiso 0.144(13) 1 calc R U P A 2
H16F H 0.568948 0.874436 0.586785 0.135 Uiso 0.144(13) 1 calc R U P A 2
C17A C 0.439(7) 0.769(7) 0.576(6) 0.090(6) Uani 0.144(13) 1 d D U P A 2
H17C H 0.459759 0.776317 0.628428 0.108 Uiso 0.144(13) 1 calc R U P A 2
H17D H 0.399815 0.703077 0.553221 0.108 Uiso 0.144(13) 1 calc R U P A 2
O8 O 0.2884(8) 0.8459(6) 0.8150(6) 0.089(3) Uani 1 1 d . U . . .
C57 C 0.2809(17) 0.9051(11) 0.8318(12) 0.083(6) Uani 0.758(15) 1 d D U P B 1
H57B H 0.216004 0.894277 0.823435 0.100 Uiso 0.758(15) 1 calc R U P B 1
N6 N 0.3622(15) 0.9935(11) 0.8641(11) 0.090(5) Uani 0.758(15) 1 d D U P B 1
C58 C 0.392(2) 1.1014(17) 0.9636(16) 0.126(10) Uani 0.758(15) 1 d D U P B 1
H58A H 0.370547 1.143220 0.973568 0.189 Uiso 0.758(15) 1 calc R U P B 1
H58B H 0.377564 1.055917 0.991133 0.189 Uiso 0.758(15) 1 calc R U P B 1
H58C H 0.464570 1.135071 0.977379 0.189 Uiso 0.758(15) 1 calc R U P B 1
C59 C 0.3415(19) 1.0594(13) 0.8914(14) 0.108(7) Uani 0.758(15) 1 d D U P B 1
H59A H 0.355243 1.107095 0.864962 0.130 Uiso 0.758(15) 1 calc R U P B 1
H59D H 0.268681 1.028345 0.878645 0.130 Uiso 0.758(15) 1 calc R U P B 1
C60 C 0.508(2) 1.0391(19) 0.8294(17) 0.132(10) Uani 0.758(15) 1 d D U P B 1
H60A H 0.575877 1.049787 0.844846 0.199 Uiso 0.758(15) 1 calc R U P B 1
H60B H 0.462304 0.990941 0.784990 0.199 Uiso 0.758(15) 1 calc R U P B 1
H60C H 0.506851 1.094662 0.820908 0.199 Uiso 0.758(15) 1 calc R U P B 1
C61 C 0.4702(19) 1.0092(17) 0.8917(16) 0.115(7) Uani 0.758(15) 1 d D U P B 1
H61A H 0.470503 0.953149 0.900808 0.138 Uiso 0.758(15) 1 calc R U P B 1
H61B H 0.515257 1.057352 0.936892 0.138 Uiso 0.758(15) 1 calc R U P B 1
C57A C 0.336(4) 0.907(3) 0.809(3) 0.073(10) Uani 0.242(15) 1 d D U P B 2
H57A H 0.336496 0.900994 0.763742 0.088 Uiso 0.242(15) 1 calc R U P B 2
N6A N 0.400(4) 0.997(2) 0.851(3) 0.079(9) Uani 0.242(15) 1 d D U P B 2
C58A C 0.472(7) 1.056(6) 0.981(3) 0.17(3) Uani 0.242(15) 1 d D U P B 2
H58D H 0.451426 1.060780 1.019149 0.261 Uiso 0.242(15) 1 calc R U P B 2
H58E H 0.507880 1.022200 0.991540 0.261 Uiso 0.242(15) 1 calc R U P B 2
H58F H 0.517196 1.116905 0.979434 0.261 Uiso 0.242(15) 1 calc R U P B 2
C59A C 0.389(5) 1.012(4) 0.917(3) 0.103(13) Uani 0.242(15) 1 d D U P B 2
H59B H 0.353780 1.046862 0.909174 0.124 Uiso 0.242(15) 1 calc R U P B 2
H59C H 0.344523 0.952757 0.921204 0.124 Uiso 0.242(15) 1 calc R U P B 2
C60A C 0.565(5) 1.098(5) 0.840(5) 0.14(3) Uani 0.242(15) 1 d D U P B 2
H60D H 0.596616 1.147298 0.819056 0.214 Uiso 0.242(15) 1 calc R U P B 2
H60E H 0.603085 1.117605 0.892251 0.214 Uiso 0.242(15) 1 calc R U P B 2
H60F H 0.565575 1.044906 0.821584 0.214 Uiso 0.242(15) 1 calc R U P B 2
C61A C 0.449(4) 1.074(4) 0.818(4) 0.116(16) Uani 0.242(15) 1 d D U P B 2
H61C H 0.448734 1.127584 0.835977 0.139 Uiso 0.242(15) 1 calc R U P B 2
H61D H 0.411129 1.054703 0.765131 0.139 Uiso 0.242(15) 1 calc R U P B 2
C62 C 0.4359(6) 0.7119(7) 0.8528(5) 0.034(2) Uani 1 1 d . . . . .
C63 C 0.5449(6) 0.7647(6) 0.8622(5) 0.032(2) Uani 1 1 d . . . . .
C64 C 0.6147(7) 0.7428(7) 0.9065(6) 0.041(2) Uani 1 1 d . . . . .
H64A H 0.594333 0.696086 0.930067 0.049 Uiso 1 1 calc R U . . .
C65 C 0.7135(7) 0.7890(6) 0.9159(6) 0.038(2) Uani 1 1 d . . . . .
H65A H 0.759756 0.772929 0.945449 0.045 Uiso 1 1 calc R U . . .
C66 C 0.7465(6) 0.8593(6) 0.8826(5) 0.0291(19) Uani 1 1 d . . . . .
C67 C 0.6767(6) 0.8815(6) 0.8384(5) 0.035(2) Uani 1 1 d . . . . .
H67A H 0.696909 0.927976 0.814623 0.042 Uiso 1 1 calc R U . . .
C68 C 0.5762(6) 0.8344(6) 0.8295(5) 0.035(2) Uani 1 1 d . . . . .
H68A H 0.529626 0.850806 0.800711 0.041 Uiso 1 1 calc R U . . .
C69 C 1.2134(7) 1.4352(6) 0.9272(6) 0.034(2) Uani 1 1 d . . . . .
C70 C 1.1569(6) 1.3347(5) 0.9202(5) 0.0293(19) Uani 1 1 d . . . . .
C71 C 1.0828(6) 1.2974(6) 0.9455(5) 0.032(2) Uani 1 1 d . . . . .
H71A H 1.066839 1.335808 0.966145 0.039 Uiso 1 1 calc R U . . .
C72 C 1.0325(6) 1.2055(6) 0.9410(5) 0.031(2) Uani 1 1 d . . . . .
H72A H 0.981764 1.181436 0.957453 0.038 Uiso 1 1 calc R U . . .
C73 C 1.0563(6) 1.1491(5) 0.9124(5) 0.0290(19) Uani 1 1 d . . . . .
C74 C 1.1276(7) 1.1841(6) 0.8853(6) 0.035(2) Uani 1 1 d . . . . .
H74A H 1.141666 1.144994 0.863492 0.042 Uiso 1 1 calc R U . . .
C75 C 1.1785(7) 1.2768(6) 0.8903(5) 0.034(2) Uani 1 1 d . . . . .
H75A H 1.228524 1.300503 0.873095 0.041 Uiso 1 1 calc R U . . .
C76 C 1.2297(6) 0.7197(6) 0.9284(5) 0.0281(19) Uani 1 1 d . . . . .
C77 C 1.1726(6) 0.7684(6) 0.9244(5) 0.0293(19) Uani 1 1 d . . . . .
C78 C 1.2158(7) 0.8494(6) 0.9756(5) 0.034(2) Uani 1 1 d . . . . .
H78A H 1.280964 0.872892 1.013490 0.040 Uiso 1 1 calc R U . . .
C79 C 1.1633(7) 0.8950(7) 0.9707(5) 0.035(2) Uani 1 1 d . . . . .
H79A H 1.194772 0.951092 1.004116 0.042 Uiso 1 1 calc R U . . .
C80 C 1.0649(6) 0.8599(5) 0.9176(5) 0.0262(18) Uani 1 1 d . . . . .
C81 C 1.0218(6) 0.7771(6) 0.8672(5) 0.033(2) Uani 1 1 d . . . . .
H81A H 0.955097 0.751254 0.830879 0.039 Uiso 1 1 calc R U . . .
C82 C 1.0754(7) 0.7335(6) 0.8701(5) 0.033(2) Uani 1 1 d . . . . .
H82A H 1.045969 0.679492 0.834854 0.040 Uiso 1 1 calc R U . . .
C83 C 0.8542(6) 0.9089(5) 0.8932(5) 0.0257(18) Uani 1 1 d . . . . .
C84 C 0.9032(6) 1.0028(5) 0.8964(5) 0.0254(18) Uani 1 1 d . . . . .
H84A H 0.867097 1.034139 0.889632 0.030 Uiso 1 1 calc R U . . .
C85 C 1.0040(6) 1.0489(6) 0.9094(5) 0.0268(18) Uani 1 1 d . . . . .
C86 C 1.0563(6) 1.0023(5) 0.9167(5) 0.0273(19) Uani 1 1 d . . . . .
H86A H 1.124992 1.034560 0.925657 0.033 Uiso 1 1 calc R U . . .
C87 C 1.0094(6) 0.9083(5) 0.9113(5) 0.0274(19) Uani 1 1 d . . . . .
C88 C 0.9069(6) 0.8625(6) 0.8985(5) 0.0285(19) Uani 1 1 d . . . . .
H88A H 0.873250 0.799139 0.893351 0.034 Uiso 1 1 calc R U . . .
C89 C 0.0615(10) 0.9586(8) 0.6877(7) 0.062(3) Uani 1 1 d . . . . .
H89A H 0.080607 0.917046 0.670519 0.074 Uiso 1 1 calc R U . . .
Cl1 Cl 0.1707(3) 1.0673(3) 0.7301(2) 0.0911(12) Uani 1 1 d . . . . .
Cl2 Cl 0.0148(4) 0.9166(3) 0.7492(2) 0.0945(13) Uani 1 1 d . . . . .
Cl3 Cl -0.0298(3) 0.9652(3) 0.6121(2) 0.0852(11) Uani 1 1 d . . . . .
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'
Cl Cl 0.1484 0.1585 '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
O2 Cd1 O6 94.7(3) . 1_665 ?
O2 Cd1 N1 88.0(3) . . ?
O6 Cd1 N1 85.0(3) 1_665 . ?
O2 Cd1 O5 95.1(2) . 1_655 ?
O6 Cd1 O5 140.2(3) 1_665 1_655 ?
N1 Cd1 O5 133.8(3) . 1_655 ?
O2 Cd1 O1 174.5(2) . . ?
O6 Cd1 O1 88.7(3) 1_665 . ?
N1 Cd1 O1 96.7(3) . . ?
O5 Cd1 O1 79.6(2) 1_655 . ?
O2 Cd1 O4 103.2(2) . 1_655 ?
O6 Cd1 O4 156.8(3) 1_665 1_655 ?
N1 Cd1 O4 80.9(3) . 1_655 ?
O5 Cd1 O4 53.4(2) 1_655 1_655 ?
O1 Cd1 O4 74.8(3) . 1_655 ?
O2 Cd1 C25 105.6(2) . 1_655 ?
O6 Cd1 C25 156.5(3) 1_665 1_655 ?
N1 Cd1 C25 107.1(3) . 1_655 ?
O5 Cd1 C25 28.1(2) 1_655 1_655 ?
O1 Cd1 C25 70.2(3) . 1_655 ?
O4 Cd1 C25 26.3(2) 1_655 1_655 ?
O3 Cd2 O9 175.5(3) . . ?
O3 Cd2 O8 94.1(4) . . ?
O9 Cd2 O8 82.2(4) . . ?
O3 Cd2 N4 80.7(3) . . ?
O9 Cd2 N4 103.4(3) . . ?
O8 Cd2 N4 170.7(4) . . ?
O3 Cd2 O5 88.0(2) . 1_655 ?
O9 Cd2 O5 89.7(2) . 1_655 ?
O8 Cd2 O5 92.3(3) . 1_655 ?
N4 Cd2 O5 95.1(3) . 1_655 ?
O3 Cd2 O14 92.4(2) . 1_455 ?
O9 Cd2 O14 89.8(2) . 1_455 ?
O8 Cd2 O14 87.3(3) . 1_455 ?
N4 Cd2 O14 85.3(3) . 1_455 ?
O5 Cd2 O14 179.5(2) 1_655 1_455 ?
O10 Cd3 N2 92.4(3) . 1_656 ?
O10 Cd3 O12 141.1(3) . 1_445 ?
N2 Cd3 O12 97.6(3) 1_656 1_445 ?
O10 Cd3 O13 113.7(3) . 1_455 ?
N2 Cd3 O13 90.5(3) 1_656 1_455 ?
O12 Cd3 O13 103.8(3) 1_445 1_455 ?
O10 Cd3 O11 86.8(3) . 1_445 ?
N2 Cd3 O11 91.9(3) 1_656 1_445 ?
O12 Cd3 O11 55.5(2) 1_445 1_445 ?
O13 Cd3 O11 159.2(3) 1_455 1_445 ?
O10 Cd3 O14 96.9(2) . 1_455 ?
N2 Cd3 O14 145.7(2) 1_656 1_455 ?
O12 Cd3 O14 95.7(2) 1_445 1_455 ?
O13 Cd3 O14 55.6(2) 1_455 1_455 ?
O11 Cd3 O14 121.4(2) 1_445 1_455 ?
O10 Cd3 C69 114.6(3) . 1_445 ?
N2 Cd3 C69 94.3(3) 1_656 1_445 ?
O12 Cd3 C69 27.4(3) 1_445 1_445 ?
O13 Cd3 C69 131.1(3) 1_455 1_445 ?
O11 Cd3 C69 28.1(3) 1_445 1_445 ?
O14 Cd3 C69 111.2(2) 1_455 1_445 ?
O10 Cd3 C76 109.0(3) . 1_455 ?
N2 Cd3 C76 118.4(3) 1_656 1_455 ?
O12 Cd3 C76 99.0(2) 1_445 1_455 ?
O13 Cd3 C76 27.9(2) 1_455 1_455 ?
O11 Cd3 C76 144.1(3) 1_445 1_455 ?
O14 Cd3 C76 27.9(2) 1_455 1_455 ?
C69 Cd3 C76 123.4(3) 1_445 1_455 ?
C18 O2 Cd1 127.6(5) . . ?
C18 O3 Cd2 142.2(6) . . ?
C25 O4 Cd1 87.7(6) . 1_455 ?
C25 O5 Cd2 121.0(6) . 1_455 ?
C25 O5 Cd1 91.9(5) . 1_455 ?
Cd2 O5 Cd1 119.7(2) 1_455 1_455 ?
C32 O6 Cd1 101.1(6) . 1_445 ?
C62 O9 Cd2 142.7(6) . . ?
C62 O10 Cd3 133.8(7) . . ?
C69 O11 Cd3 90.2(5) . 1_665 ?
C69 O12 Cd3 92.5(6) . 1_665 ?
C76 O13 Cd3 91.3(5) . 1_655 ?
C76 O14 Cd3 90.1(5) . 1_655 ?
C76 O14 Cd2 128.8(5) . 1_655 ?
Cd3 O14 Cd2 116.6(2) 1_655 1_655 ?
C1 N1 C5 117.0(9) . . ?
C1 N1 Cd1 123.8(7) . . ?
C5 N1 Cd1 119.2(7) . . ?
C11 N2 C10 118.3(9) . . ?
C11 N2 Cd3 121.7(6) . 1_454 ?
C10 N2 Cd3 120.0(7) . 1_454 ?
C45 N4 C49 116.1(8) . . ?
C45 N4 Cd2 121.6(6) . . ?
C49 N4 Cd2 120.9(6) . . ?
C54 N5 C55 117.1(11) . . ?
N1 C1 C2 124.5(11) . . ?
N1 C1 H1A 117.7 . . ?
C2 C1 H1A 117.7 . . ?
C3 C2 C1 120.9(11) . . ?
C3 C2 H2A 119.6 . . ?
C1 C2 H2A 119.6 . . ?
C2 C3 C4 117.0(10) . . ?
C2 C3 C6 123.8(11) . . ?
C4 C3 C6 119.2(10) . . ?
C5 C4 C3 118.8(10) . . ?
C5 C4 H4A 120.6 . . ?
C3 C4 H4A 120.6 . . ?
N1 C5 C4 121.7(10) . . ?
N1 C5 H5A 119.1 . . ?
C4 C5 H5A 119.1 . . ?
C7 C6 C3 124.2(12) . . ?
C7 C6 H6A 117.9 . . ?
C3 C6 H6A 117.9 . . ?
C6 C7 C8 127.1(12) . . ?
C6 C7 H7A 116.5 . . ?
C8 C7 H7A 116.5 . . ?
C12 C8 C9 117.0(9) . . ?
C12 C8 C7 118.8(10) . . ?
C9 C8 C7 124.2(10) . . ?
C8 C9 C10 120.4(10) . . ?
C8 C9 H9A 119.8 . . ?
C10 C9 H9A 119.8 . . ?
N2 C10 C9 121.3(10) . . ?
N2 C10 H10A 119.3 . . ?
C9 C10 H10A 119.3 . . ?
N2 C11 C12 122.4(10) . . ?
N2 C11 H11A 118.8 . . ?
C12 C11 H11A 118.8 . . ?
C8 C12 C11 120.5(11) . . ?
C8 C12 H12A 119.8 . . ?
C11 C12 H12A 119.8 . . ?
O3 C18 O2 125.7(8) . . ?
O3 C18 C19 116.3(8) . . ?
O2 C18 C19 118.0(8) . . ?
C20 C19 C24 118.0(8) . . ?
C20 C19 C18 120.0(8) . . ?
C24 C19 C18 122.0(8) . . ?
C21 C20 C19 121.1(8) . . ?
C21 C20 H20A 119.5 . . ?
C19 C20 H20A 119.5 . . ?
C20 C21 C22 121.8(9) . . ?
C20 C21 H21A 119.1 . . ?
C22 C21 H21A 119.1 . . ?
C23 C22 C21 116.4(8) . . ?
C23 C22 C39 123.8(8) . . ?
C21 C22 C39 119.8(8) . . ?
C22 C23 C24 122.5(8) . . ?
C22 C23 H23A 118.7 . . ?
C24 C23 H23A 118.7 . . ?
C23 C24 C19 120.1(9) . . ?
C23 C24 H24A 119.9 . . ?
C19 C24 H24A 119.9 . . ?
O4 C25 O5 122.4(8) . . ?
O4 C25 C26 120.5(9) . . ?
O5 C25 C26 116.9(8) . . ?
O4 C25 Cd1 66.0(5) . 1_455 ?
O5 C25 Cd1 59.9(4) . 1_455 ?
C26 C25 Cd1 154.5(6) . 1_455 ?
C31 C26 C27 120.0(8) . . ?
C31 C26 C25 119.0(8) . . ?
C27 C26 C25 120.9(9) . . ?
C26 C27 C28 119.0(9) . . ?
C26 C27 H27A 120.5 . . ?
C28 C27 H27A 120.5 . . ?
C29 C28 C27 121.1(9) . . ?
C29 C28 H28A 119.5 . . ?
C27 C28 H28A 119.5 . . ?
C28 C29 C30 120.5(8) . . ?
C28 C29 C41 120.3(9) . . ?
C30 C29 C41 119.0(9) . . ?
C29 C30 C31 119.3(9) . . ?
C29 C30 H30A 120.4 . . ?
C31 C30 H30A 120.4 . . ?
C26 C31 C30 120.1(8) . . ?
C26 C31 H31A 120.0 . . ?
C30 C31 H31A 120.0 . . ?
O7 C32 O6 123.0(9) . . ?
O7 C32 C33 120.7(10) . . ?
O6 C32 C33 116.3(9) . . ?
C38 C33 C34 119.3(8) . . ?
C38 C33 C32 120.9(9) . . ?
C34 C33 C32 119.8(9) . . ?
C35 C34 C33 120.5(9) . . ?
C35 C34 H34A 119.7 . . ?
C33 C34 H34A 119.7 . . ?
C34 C35 C36 121.4(9) . . ?
C34 C35 H35A 119.3 . . ?
C36 C35 H35A 119.3 . . ?
C37 C36 C35 116.7(8) . . ?
C37 C36 C43 121.7(9) . . ?
C35 C36 C43 121.6(8) . . ?
C38 C37 C36 121.7(9) . . ?
C38 C37 H37A 119.1 . . ?
C36 C37 H37A 119.1 . . ?
C37 C38 C33 120.2(9) . . ?
C37 C38 H38A 119.9 . . ?
C33 C38 H38A 119.9 . . ?
C44 C39 C40 118.0(8) . . ?
C44 C39 C22 121.5(8) . . ?
C40 C39 C22 120.4(9) . . ?
C41 C40 C39 120.7(9) . . ?
C41 C40 H40A 119.6 . . ?
C39 C40 H40A 119.6 . . ?
C42 C41 C40 120.0(8) . . ?
C42 C41 C29 119.1(8) . . ?
C40 C41 C29 120.5(8) . . ?
C41 C42 C43 122.0(8) . . ?
C41 C42 H42A 119.0 . . ?
C43 C42 H42A 119.0 . . ?
C44 C43 C42 116.5(8) . . ?
C44 C43 C36 122.5(8) . . ?
C42 C43 C36 120.6(8) . . ?
C39 C44 C43 122.8(8) . . ?
C39 C44 H44A 118.6 . . ?
C43 C44 H44A 118.6 . . ?
N4 C45 C46 122.8(9) . . ?
N4 C45 H45A 118.6 . . ?
C46 C45 H45A 118.6 . . ?
C47 C46 C45 120.6(9) . . ?
C47 C46 H46A 119.7 . . ?
C45 C46 H46A 119.7 . . ?
C48 C47 C46 117.2(10) . . ?
C48 C47 C50 124.9(10) . . ?
C46 C47 C50 117.9(9) . . ?
C47 C48 C49 119.3(10) . . ?
C47 C48 H48A 120.4 . . ?
C49 C48 H48A 120.4 . . ?
N4 C49 C48 123.9(9) . . ?
N4 C49 H49A 118.1 . . ?
C48 C49 H49A 118.1 . . ?
C51 C50 C47 124.2(10) . . ?
C51 C50 H50A 117.9 . . ?
C47 C50 H50A 117.9 . . ?
C50 C51 C52 124.1(11) . . ?
C50 C51 H51A 118.0 . . ?
C52 C51 H51A 118.0 . . ?
C53 C52 C56 118.2(11) . . ?
C53 C52 C51 124.8(11) . . ?
C56 C52 C51 117.0(11) . . ?
C52 C53 C54 119.5(11) . . ?
C52 C53 H53A 120.2 . . ?
C54 C53 H53A 120.2 . . ?
N5 C54 C53 123.7(12) . . ?
N5 C54 H54A 118.1 . . ?
C53 C54 H54A 118.1 . . ?
N5 C55 C56 122.7(12) . . ?
N5 C55 H55A 118.7 . . ?
C56 C55 H55A 118.7 . . ?
C52 C56 C55 118.7(12) . . ?
C52 C56 H56A 120.6 . . ?
C55 C56 H56A 120.6 . . ?
C13 O1 Cd1 113.1(8) . . ?
O1 C13 N3 128.1(16) . . ?
O1 C13 N3A 104(4) . . ?
O1 C13 H13A 115.9 . . ?
N3 C13 H13A 115.9 . . ?
O1 C13 H13B 128.0 . . ?
N3A C13 H13B 128.0 . . ?
C13 N3 C15 121.0(15) . . ?
C13 N3 C17 120.5(16) . . ?
C15 N3 C17 118.4(14) . . ?
C15 C14 H14A 109.5 . . ?
C15 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C15 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N3 C15 C14 115.0(19) . . ?
N3 C15 H15A 108.5 . . ?
C14 C15 H15A 108.5 . . ?
N3 C15 H15B 108.5 . . ?
C14 C15 H15B 108.5 . . ?
H15A C15 H15B 107.5 . . ?
C17 C16 H16A 109.5 . . ?
C17 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C17 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C16 C17 N3 112.6(17) . . ?
C16 C17 H17A 109.1 . . ?
N3 C17 H17A 109.1 . . ?
C16 C17 H17B 109.1 . . ?
N3 C17 H17B 109.1 . . ?
H17A C17 H17B 107.8 . . ?
C13 N3A C15A 100(5) . . ?
C13 N3A C17A 133(7) . . ?
C15A N3A C17A 118(3) . . ?
C15A C14A H14D 109.5 . . ?
C15A C14A H14E 109.5 . . ?
H14D C14A H14E 109.5 . . ?
C15A C14A H14F 109.5 . . ?
H14D C14A H14F 109.5 . . ?
H14E C14A H14F 109.5 . . ?
N3A C15A C14A 117(4) . . ?
N3A C15A H15C 108.0 . . ?
C14A C15A H15C 108.0 . . ?
N3A C15A H15D 108.0 . . ?
C14A C15A H15D 108.0 . . ?
H15C C15A H15D 107.2 . . ?
C17A C16A H16D 109.5 . . ?
C17A C16A H16E 109.5 . . ?
H16D C16A H16E 109.5 . . ?
C17A C16A H16F 109.5 . . ?
H16D C16A H16F 109.5 . . ?
H16E C16A H16F 109.5 . . ?
C16A C17A N3A 112(3) . . ?
C16A C17A H17C 109.1 . . ?
N3A C17A H17C 109.1 . . ?
C16A C17A H17D 109.1 . . ?
N3A C17A H17D 109.1 . . ?
H17C C17A H17D 107.9 . . ?
C57A O8 Cd2 137(3) . . ?
C57 O8 Cd2 149.4(14) . . ?
O8 C57 N6 124(2) . . ?
O8 C57 H57B 118.2 . . ?
N6 C57 H57B 118.2 . . ?
C57 N6 C59 116(2) . . ?
C57 N6 C61 119(2) . . ?
C59 N6 C61 121.6(17) . . ?
C59 C58 H58A 109.5 . . ?
C59 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C59 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C58 C59 N6 119(2) . . ?
C58 C59 H59A 107.6 . . ?
N6 C59 H59A 107.6 . . ?
C58 C59 H59D 107.6 . . ?
N6 C59 H59D 107.6 . . ?
H59A C59 H59D 107.0 . . ?
C61 C60 H60A 109.5 . . ?
C61 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C61 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
N6 C61 C60 107(2) . . ?
N6 C61 H61A 110.3 . . ?
C60 C61 H61A 110.3 . . ?
N6 C61 H61B 110.3 . . ?
C60 C61 H61B 110.3 . . ?
H61A C61 H61B 108.6 . . ?
O8 C57A N6A 137(5) . . ?
O8 C57A H57A 111.3 . . ?
N6A C57A H57A 111.3 . . ?
C57A N6A C59A 113(3) . . ?
C57A N6A C61A 121(3) . . ?
C59A N6A C61A 123(3) . . ?
C59A C58A H58D 109.5 . . ?
C59A C58A H58E 109.5 . . ?
H58D C58A H58E 109.5 . . ?
C59A C58A H58F 109.5 . . ?
H58D C58A H58F 109.5 . . ?
H58E C58A H58F 109.5 . . ?
C58A C59A N6A 120(4) . . ?
C58A C59A H59B 107.2 . . ?
N6A C59A H59B 107.2 . . ?
C58A C59A H59C 107.2 . . ?
N6A C59A H59C 107.2 . . ?
H59B C59A H59C 106.8 . . ?
C61A C60A H60D 109.5 . . ?
C61A C60A H60E 109.5 . . ?
H60D C60A H60E 109.5 . . ?
C61A C60A H60F 109.5 . . ?
H60D C60A H60F 109.5 . . ?
H60E C60A H60F 109.5 . . ?
N6A C61A C60A 110(4) . . ?
N6A C61A H61C 109.8 . . ?
C60A C61A H61C 109.8 . . ?
N6A C61A H61D 109.8 . . ?
C60A C61A H61D 109.8 . . ?
H61C C61A H61D 108.2 . . ?
O10 C62 O9 127.4(9) . . ?
O10 C62 C63 117.2(8) . . ?
O9 C62 C63 115.5(8) . . ?
C68 C63 C64 119.4(8) . . ?
C68 C63 C62 121.8(8) . . ?
C64 C63 C62 118.8(8) . . ?
C65 C64 C63 120.2(8) . . ?
C65 C64 H64A 119.9 . . ?
C63 C64 H64A 119.9 . . ?
C64 C65 C66 121.4(8) . . ?
C64 C65 H65A 119.3 . . ?
C66 C65 H65A 119.3 . . ?
C65 C66 C67 118.5(8) . . ?
C65 C66 C83 120.9(8) . . ?
C67 C66 C83 120.7(8) . . ?
C66 C67 C68 119.8(8) . . ?
C66 C67 H67A 120.1 . . ?
C68 C67 H67A 120.1 . . ?
C63 C68 C67 120.7(8) . . ?
C63 C68 H68A 119.6 . . ?
C67 C68 H68A 119.6 . . ?
O12 C69 O11 121.6(8) . . ?
O12 C69 C70 119.5(8) . . ?
O11 C69 C70 118.8(8) . . ?
O12 C69 Cd3 60.1(5) . 1_665 ?
O11 C69 Cd3 61.7(5) . 1_665 ?
C70 C69 Cd3 179.1(7) . 1_665 ?
C75 C70 C71 118.1(8) . . ?
C75 C70 C69 121.0(8) . . ?
C71 C70 C69 120.9(8) . . ?
C72 C71 C70 121.2(8) . . ?
C72 C71 H71A 119.4 . . ?
C70 C71 H71A 119.4 . . ?
C73 C72 C71 120.1(8) . . ?
C73 C72 H72A 120.0 . . ?
C71 C72 H72A 120.0 . . ?
C72 C73 C74 119.8(8) . . ?
C72 C73 C85 120.4(8) . . ?
C74 C73 C85 119.8(8) . . ?
C73 C74 C75 120.0(8) . . ?
C73 C74 H74A 120.0 . . ?
C75 C74 H74A 120.0 . . ?
C70 C75 C74 120.8(8) . . ?
C70 C75 H75A 119.6 . . ?
C74 C75 H75A 119.6 . . ?
O14 C76 O13 122.5(8) . . ?
O14 C76 C77 119.1(8) . . ?
O13 C76 C77 118.4(8) . . ?
O14 C76 Cd3 62.1(4) . 1_655 ?
O13 C76 Cd3 60.9(5) . 1_655 ?
C77 C76 Cd3 172.0(6) . 1_655 ?
C82 C77 C78 119.1(8) . . ?
C82 C77 C76 120.4(8) . . ?
C78 C77 C76 120.5(8) . . ?
C79 C78 C77 120.2(9) . . ?
C79 C78 H78A 119.9 . . ?
C77 C78 H78A 119.9 . . ?
C78 C79 C80 121.5(9) . . ?
C78 C79 H79A 119.2 . . ?
C80 C79 H79A 119.2 . . ?
C79 C80 C81 117.3(8) . . ?
C79 C80 C87 122.0(8) . . ?
C81 C80 C87 120.6(8) . . ?
C82 C81 C80 121.2(8) . . ?
C82 C81 H81A 119.4 . . ?
C80 C81 H81A 119.4 . . ?
C81 C82 C77 120.6(9) . . ?
C81 C82 H82A 119.7 . . ?
C77 C82 H82A 119.7 . . ?
C88 C83 C84 119.0(7) . . ?
C88 C83 C66 120.4(7) . . ?
C84 C83 C66 120.6(7) . . ?
C85 C84 C83 120.1(7) . . ?
C85 C84 H84A 119.9 . . ?
C83 C84 H84A 119.9 . . ?
C84 C85 C86 120.1(8) . . ?
C84 C85 C73 120.2(7) . . ?
C86 C85 C73 119.7(7) . . ?
C85 C86 C87 121.6(7) . . ?
C85 C86 H86A 119.2 . . ?
C87 C86 H86A 119.2 . . ?
C86 C87 C88 117.6(7) . . ?
C86 C87 C80 120.9(7) . . ?
C88 C87 C80 121.5(7) . . ?
C83 C88 C87 121.5(7) . . ?
C83 C88 H88A 119.3 . . ?
C87 C88 H88A 119.3 . . ?
Cl2 C89 Cl1 109.8(8) . . ?
Cl2 C89 Cl3 111.7(8) . . ?
Cl1 C89 Cl3 109.8(6) . . ?
Cl2 C89 H89A 108.5 . . ?
Cl1 C89 H89A 108.5 . . ?
Cl3 C89 H89A 108.5 . . ?
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 O2 2.235(6) . ?
Cd1 O6 2.268(7) 1_665 ?
Cd1 N1 2.335(8) . ?
Cd1 O5 2.362(6) 1_655 ?
Cd1 O1 2.417(7) . ?
Cd1 O4 2.495(7) 1_655 ?
Cd1 C25 2.728(9) 1_655 ?
Cd2 O3 2.214(6) . ?
Cd2 O9 2.217(6) . ?
Cd2 O8 2.229(9) . ?
Cd2 N4 2.330(8) . ?
Cd2 O5 2.351(6) 1_655 ?
Cd2 O14 2.404(6) 1_455 ?
Cd3 O10 2.201(7) . ?
Cd3 N2 2.295(8) 1_656 ?
Cd3 O12 2.316(7) 1_445 ?
Cd3 O13 2.347(7) 1_455 ?
Cd3 O11 2.350(6) 1_445 ?
Cd3 O14 2.373(6) 1_455 ?
Cd3 C69 2.669(9) 1_445 ?
Cd3 C76 2.685(8) 1_455 ?
O2 C18 1.270(10) . ?
O3 C18 1.260(10) . ?
O4 C25 1.208(11) . ?
O5 C25 1.288(11) . ?
O6 C32 1.245(13) . ?
O7 C32 1.240(13) . ?
O9 C62 1.253(11) . ?
O10 C62 1.197(11) . ?
O11 C69 1.258(11) . ?
O12 C69 1.229(11) . ?
O13 C76 1.255(11) . ?
O14 C76 1.255(10) . ?
N1 C1 1.312(13) . ?
N1 C5 1.337(12) . ?
N2 C11 1.319(13) . ?
N2 C10 1.322(12) . ?
N4 C45 1.328(12) . ?
N4 C49 1.356(13) . ?
N5 C54 1.312(16) . ?
N5 C55 1.325(17) . ?
C1 C2 1.360(14) . ?
C1 H1A 0.9400 . ?
C2 C3 1.334(15) . ?
C2 H2A 0.9400 . ?
C3 C4 1.406(16) . ?
C3 C6 1.497(15) . ?
C4 C5 1.406(15) . ?
C4 H4A 0.9400 . ?
C5 H5A 0.9400 . ?
C6 C7 1.291(15) . ?
C6 H6A 0.9400 . ?
C7 C8 1.470(14) . ?
C7 H7A 0.9400 . ?
C8 C12 1.354(15) . ?
C8 C9 1.363(15) . ?
C9 C10 1.381(14) . ?
C9 H9A 0.9400 . ?
C10 H10A 0.9400 . ?
C11 C12 1.365(14) . ?
C11 H11A 0.9400 . ?
C12 H12A 0.9400 . ?
C18 C19 1.486(11) . ?
C19 C20 1.386(13) . ?
C19 C24 1.395(12) . ?
C20 C21 1.354(13) . ?
C20 H20A 0.9400 . ?
C21 C22 1.410(12) . ?
C21 H21A 0.9400 . ?
C22 C23 1.371(13) . ?
C22 C39 1.479(12) . ?
C23 C24 1.375(13) . ?
C23 H23A 0.9400 . ?
C24 H24A 0.9400 . ?
C25 C26 1.508(12) . ?
C26 C31 1.381(13) . ?
C26 C27 1.389(13) . ?
C27 C28 1.399(12) . ?
C27 H27A 0.9400 . ?
C28 C29 1.348(14) . ?
C28 H28A 0.9400 . ?
C29 C30 1.391(13) . ?
C29 C41 1.525(12) . ?
C30 C31 1.398(12) . ?
C30 H30A 0.9400 . ?
C31 H31A 0.9400 . ?
C32 C33 1.514(12) . ?
C33 C38 1.381(13) . ?
C33 C34 1.403(12) . ?
C34 C35 1.363(13) . ?
C34 H34A 0.9400 . ?
C35 C36 1.414(13) . ?
C35 H35A 0.9400 . ?
C36 C37 1.408(13) . ?
C36 C43 1.476(12) . ?
C37 C38 1.379(13) . ?
C37 H37A 0.9400 . ?
C38 H38A 0.9400 . ?
C39 C44 1.374(13) . ?
C39 C40 1.399(12) . ?
C40 C41 1.372(13) . ?
C40 H40A 0.9400 . ?
C41 C42 1.360(13) . ?
C42 C43 1.401(12) . ?
C42 H42A 0.9400 . ?
C43 C44 1.396(13) . ?
C44 H44A 0.9400 . ?
C45 C46 1.411(13) . ?
C45 H45A 0.9400 . ?
C46 C47 1.376(14) . ?
C46 H46A 0.9400 . ?
C47 C48 1.372(15) . ?
C47 C50 1.469(14) . ?
C48 C49 1.403(14) . ?
C48 H48A 0.9400 . ?
C49 H49A 0.9400 . ?
C50 C51 1.345(15) . ?
C50 H50A 0.9400 . ?
C51 C52 1.472(15) . ?
C51 H51A 0.9400 . ?
C52 C53 1.333(16) . ?
C52 C56 1.390(16) . ?
C53 C54 1.426(15) . ?
C53 H53A 0.9400 . ?
C54 H54A 0.9400 . ?
C55 C56 1.428(17) . ?
C55 H55A 0.9400 . ?
C56 H56A 0.9400 . ?
O1 C13 1.236(14) . ?
C13 N3 1.322(15) . ?
C13 N3A 1.33(2) . ?
C13 H13A 0.9400 . ?
C13 H13B 0.9400 . ?
N3 C15 1.41(2) . ?
N3 C17 1.51(2) . ?
C14 C15 1.46(3) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 H14C 0.9700 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C16 C17 1.44(3) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 H16C 0.9700 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
N3A C15A 1.41(3) . ?
N3A C17A 1.51(3) . ?
C14A C15A 1.46(3) . ?
C14A H14D 0.9700 . ?
C14A H14E 0.9700 . ?
C14A H14F 0.9700 . ?
C15A H15C 0.9800 . ?
C15A H15D 0.9800 . ?
C16A C17A 1.44(4) . ?
C16A H16D 0.9700 . ?
C16A H16E 0.9700 . ?
C16A H16F 0.9700 . ?
C17A H17C 0.9800 . ?
C17A H17D 0.9800 . ?
O8 C57A 1.02(5) . ?
O8 C57 1.12(2) . ?
C57 N6 1.39(2) . ?
C57 H57B 0.9400 . ?
N6 C59 1.45(3) . ?
N6 C61 1.53(3) . ?
C58 C59 1.36(3) . ?
C58 H58A 0.9700 . ?
C58 H58B 0.9700 . ?
C58 H58C 0.9700 . ?
C59 H59A 0.9800 . ?
C59 H59D 0.9800 . ?
C60 C61 1.61(3) . ?
C60 H60A 0.9700 . ?
C60 H60B 0.9700 . ?
C60 H60C 0.9700 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C57A N6A 1.39(3) . ?
C57A H57A 0.9400 . ?
N6A C59A 1.45(3) . ?
N6A C61A 1.53(4) . ?
C58A C59A 1.36(4) . ?
C58A H58D 0.9700 . ?
C58A H58E 0.9700 . ?
C58A H58F 0.9700 . ?
C59A H59B 0.9800 . ?
C59A H59C 0.9800 . ?
C60A C61A 1.62(4) . ?
C60A H60D 0.9700 . ?
C60A H60E 0.9700 . ?
C60A H60F 0.9700 . ?
C61A H61C 0.9800 . ?
C61A H61D 0.9800 . ?
C62 C63 1.522(11) . ?
C63 C68 1.372(13) . ?
C63 C64 1.388(12) . ?
C64 C65 1.372(12) . ?
C64 H64A 0.9400 . ?
C65 C66 1.390(12) . ?
C65 H65A 0.9400 . ?
C66 C67 1.391(12) . ?
C66 C83 1.493(11) . ?
C67 C68 1.401(11) . ?
C67 H67A 0.9400 . ?
C68 H68A 0.9400 . ?
C69 C70 1.496(12) . ?
C70 C75 1.375(13) . ?
C70 C71 1.393(12) . ?
C71 C72 1.374(12) . ?
C71 H71A 0.9400 . ?
C72 C73 1.368(12) . ?
C72 H72A 0.9400 . ?
C73 C74 1.379(12) . ?
C73 C85 1.504(11) . ?
C74 C75 1.386(12) . ?
C74 H74A 0.9400 . ?
C75 H75A 0.9400 . ?
C76 C77 1.490(11) . ?
C77 C82 1.386(12) . ?
C77 C78 1.393(13) . ?
C78 C79 1.379(12) . ?
C78 H78A 0.9400 . ?
C79 C80 1.390(12) . ?
C79 H79A 0.9400 . ?
C80 C81 1.411(12) . ?
C80 C87 1.456(11) . ?
C81 C82 1.370(12) . ?
C81 H81A 0.9400 . ?
C82 H82A 0.9400 . ?
C83 C88 1.392(11) . ?
C83 C84 1.408(11) . ?
C84 C85 1.380(11) . ?
C84 H84A 0.9400 . ?
C85 C86 1.384(11) . ?
C86 C87 1.401(11) . ?
C86 H86A 0.9400 . ?
C87 C88 1.404(11) . ?
C88 H88A 0.9400 . ?
C89 Cl2 1.723(13) . ?
C89 Cl1 1.760(13) . ?
C89 Cl3 1.767(14) . ?
C89 H89A 0.9900 . ?
loop_
_publcif_info_exptl_table_extra_item
sin_theta_over_lambda_max
loop_
_publcif_info_exptl_table_header_item
?
