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#$Date: 2024-09-06 03:18:58 +0300 (Fri, 06 Sep 2024) $
#$Revision: 294526 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/91/7249119.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_7249119
loop_
_publ_author_name
'Tavakoli-Quchani, Fatemeh'
'Salimi, Alireza'
'Pour, Ali Nakhaei'
_publ_section_title
;
 Porosity control in pillar-layered MOF architectures: hydrogen bonding in
 amino-functionalized 2-D layers
;
_journal_issue                   34
_journal_name_full               CrystEngComm
_journal_page_first              4708
_journal_page_last               4719
_journal_paper_doi               10.1039/D4CE00503A
_journal_volume                  26
_journal_year                    2024
_chemical_formula_moiety         'C55 H43 Cd2 N9 O13'
_chemical_formula_sum            'C55 H43 Cd2 N9 O13'
_chemical_formula_weight         1262.78
_chemical_name_common            No.167
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-12-15 deposited with the CCDC.	2024-07-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.7233(19)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.6934(3)
_cell_length_b                   36.4837(7)
_cell_length_c                   15.7079(4)
_cell_measurement_reflns_used    23129
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      70.60
_cell_measurement_theta_min      3.74
_cell_volume                     6057.3(3)
_computing_cell_refinement
;
X-Area Recipe 1.33.0.0 (STOE, 2015)
;
_computing_data_collection
;
X-Area Pilatus3_SV 1.31.131.0 (STOE, 2017)
;
_computing_data_reduction
;
X-Area Integrate 1.71.0.0 (STOE, 2016)
X-Area LANA 1.71.4.0 (STOE, 2017)
;
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  SHELXL2018
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device       '4-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54186
_diffrn_reflns_av_R_equivalents  0.0983
_diffrn_reflns_av_unetI/netI     0.0929
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -44
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            59580
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        67.686
_diffrn_reflns_theta_max         70.524
_diffrn_reflns_theta_min         4.183
_diffrn_source                   'sealed x-ray tube'
_diffrn_source_type              'Xenocs Cu microfocus tube'
_exptl_absorpt_coefficient_mu    6.173
_exptl_absorpt_correction_T_max  0.9536
_exptl_absorpt_correction_T_min  0.4094
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
STOE LANA, absorption correction by scaling of reflection intensities.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(μ₂-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
Afterwards a spherical absorption correction was performed within STOE LANA.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.385
_exptl_crystal_description       plate
_exptl_crystal_F_000             2544
_exptl_crystal_size_max          0.060
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.010
_refine_diff_density_max         1.373
_refine_diff_density_min         -1.477
_refine_diff_density_rms         0.134
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.972
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     483
_refine_ls_number_reflns         11402
_refine_ls_number_restraints     27
_refine_ls_restrained_S_all      0.975
_refine_ls_R_factor_all          0.1040
_refine_ls_R_factor_gt           0.0627
_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)+(0.0991P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1548
_refine_ls_wR_factor_ref         0.1719
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7208
_reflns_number_total             11402
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4ce00503a2.cif
_cod_data_source_block           ue_02347_sq
_cod_depositor_comments
'Adding full bibliography for 7249119--7249121.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7249119
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.708
_shelx_estimated_absorpt_t_max   0.941
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.65017(5) 0.47877(2) 0.07778(3) 0.02451(14) Uani 1 1 d . . . . .
Cd2 Cd 0.70157(5) 0.78589(2) 0.00506(3) 0.02355(14) Uani 1 1 d . . . . .
O1 O 0.5315(5) 0.53864(13) 0.0133(3) 0.0377(13) Uani 1 1 d . . . . .
O2 O 0.7179(5) 0.53813(13) 0.0936(3) 0.0362(12) Uani 1 1 d . . . . .
O3 O 0.6107(4) 0.72768(12) -0.0518(3) 0.0294(11) Uani 1 1 d . . . . .
O4 O 0.7735(4) 0.72699(12) 0.0526(3) 0.0289(11) Uani 1 1 d . . . . .
O5 O 0.8419(5) 0.46608(13) 0.1747(3) 0.0326(12) Uani 1 1 d . . . . .
O6 O 0.7155(4) 0.41987(12) 0.1319(3) 0.0297(11) Uani 1 1 d . . . . .
O7 O 1.1207(5) 0.30021(14) 0.3909(3) 0.0376(13) Uani 1 1 d . . . . .
O8 O 1.2335(5) 0.34694(14) 0.4478(3) 0.0390(13) Uani 1 1 d . . . . .
O11 O 0.1905(5) 0.76887(16) 0.2611(3) 0.0445(14) Uani 1 1 d . . . . .
O12 O 0.1499(8) 0.8240(2) 0.7191(6) 0.102(3) Uani 1 1 d . . . . .
N6 N 0.3527(6) 0.76930(19) 0.3721(4) 0.0410(17) Uani 1 1 d . . . . .
H6B H 0.435208 0.767614 0.387136 0.049 Uiso 1 1 calc R U . . .
N7 N 0.0433(6) 0.7821(2) 0.6295(4) 0.055(2) Uani 1 1 d . . . . .
H7B H -0.027933 0.769643 0.619880 0.066 Uiso 1 1 calc R U . . .
C1 C 0.6290(7) 0.55492(18) 0.0500(4) 0.0273(16) Uani 1 1 d . . . . .
C2 C 0.6388(4) 0.59551(8) 0.0399(3) 0.0246(14) Uani 1 1 d G . . . .
C3 C 0.7322(4) 0.61466(10) 0.0932(2) 0.0315(16) Uani 1 1 d G . . . .
H3 H 0.785916 0.602166 0.137599 0.038 Uiso 1 1 calc R U . . .
C4 C 0.7469(3) 0.65210(10) 0.0816(2) 0.0289(16) Uani 1 1 d G . . . .
H4 H 0.810663 0.665186 0.118025 0.035 Uiso 1 1 calc R U . . .
C5 C 0.6682(4) 0.67038(8) 0.0167(3) 0.0215(14) Uani 1 1 d G . . . .
C6 C 0.5749(4) 0.65123(10) -0.0366(2) 0.0248(14) Uani 1 1 d G . . . .
H6A H 0.521126 0.663721 -0.081003 0.030 Uiso 1 1 calc R U . . .
C7 C 0.5602(3) 0.61379(10) -0.0250(2) 0.0277(15) Uani 1 1 d G . . . .
H7A H 0.496376 0.600701 -0.061431 0.033 Uiso 1 1 calc R U . . .
C8 C 0.6857(6) 0.71114(18) 0.0047(5) 0.0278(16) Uani 1 1 d . . . . .
C9 C 0.8136(6) 0.43231(19) 0.1761(5) 0.0286(16) Uani 1 1 d . . . . .
C10 C 0.8985(4) 0.40688(11) 0.2345(3) 0.0285(16) Uani 1 1 d G . . . .
C11 C 0.8695(4) 0.36978(11) 0.2364(3) 0.0336(17) Uani 1 1 d G . . . .
H11 H 0.795639 0.360583 0.201790 0.040 Uiso 1 1 calc R U . . .
C12 C 0.9486(4) 0.34613(8) 0.2891(3) 0.0341(17) Uani 1 1 d G . . . .
H12 H 0.928786 0.320777 0.290484 0.041 Uiso 1 1 calc R U . . .
C13 C 1.0567(4) 0.35959(11) 0.3398(3) 0.0290(16) Uani 1 1 d G . . . .
C14 C 1.0857(4) 0.39668(12) 0.3378(3) 0.0343(17) Uani 1 1 d G . . . .
H14 H 1.159593 0.405879 0.372493 0.041 Uiso 1 1 calc R U . . .
C15 C 1.0066(4) 0.42033(9) 0.2852(3) 0.0333(17) Uani 1 1 d G . . . .
H15 H 1.026448 0.445686 0.283799 0.040 Uiso 1 1 calc R U . . .
C16 C 1.1434(7) 0.3338(2) 0.3965(5) 0.0333(17) Uani 1 1 d . . . . .
N1A N 0.5312(8) 0.4827(2) 0.1905(5) 0.0417(5) Uiso 0.574(4) 1 d G U P A 1
C17A C 0.4218(8) 0.4617(2) 0.1856(5) 0.0417(5) Uiso 0.574(4) 1 d G U P A 1
H17A H 0.398294 0.445820 0.138005 0.050 Uiso 0.574(4) 1 calc R U P A 1
C18A C 0.3468(7) 0.4641(2) 0.2504(6) 0.0417(5) Uiso 0.574(4) 1 d G U P A 1
H18A H 0.272046 0.449736 0.247005 0.050 Uiso 0.574(4) 1 calc R U P A 1
C19A C 0.3812(8) 0.4873(3) 0.3200(5) 0.0417(5) Uiso 0.574(4) 1 d DG U P A 1
C20A C 0.4907(8) 0.5083(2) 0.3249(5) 0.0417(5) Uiso 0.574(4) 1 d G U P A 1
H20A H 0.514189 0.524210 0.372538 0.050 Uiso 0.574(4) 1 calc R U P A 1
C21A C 0.5657(7) 0.5060(2) 0.2602(6) 0.0417(5) Uiso 0.574(4) 1 d G U P A 1
H21A H 0.640439 0.520295 0.263539 0.050 Uiso 0.574(4) 1 calc R U P A 1
N1B N 0.5195(11) 0.4788(3) 0.1830(7) 0.0417(5) Uiso 0.426(4) 1 d G U P A 2
C17B C 0.5037(11) 0.4471(3) 0.2292(8) 0.0417(5) Uiso 0.426(4) 1 d G U P A 2
H17B H 0.545855 0.425146 0.217370 0.050 Uiso 0.426(4) 1 calc R U P A 2
C18B C 0.4260(12) 0.4474(3) 0.2926(7) 0.0417(5) Uiso 0.426(4) 1 d G U P A 2
H18B H 0.415176 0.425709 0.324119 0.050 Uiso 0.426(4) 1 calc R U P A 2
C19B C 0.3643(11) 0.4795(3) 0.3098(7) 0.0417(5) Uiso 0.426(4) 1 d DG U P A 2
C20B C 0.3802(11) 0.5112(3) 0.2637(8) 0.0417(5) Uiso 0.426(4) 1 d G U P A 2
H20B H 0.337987 0.533106 0.275454 0.050 Uiso 0.426(4) 1 calc R U P A 2
C21B C 0.4578(12) 0.5109(3) 0.2003(7) 0.0417(5) Uiso 0.426(4) 1 d G U P A 2
H21B H 0.468665 0.532543 0.168704 0.050 Uiso 0.426(4) 1 calc R U P A 2
O9A O 0.2052(9) 0.5093(3) 0.3698(6) 0.0417(5) Uiso 0.574(4) 1 d D U P A 1
N2A N 0.3322(10) 0.4701(3) 0.4607(6) 0.0417(5) Uiso 0.574(4) 1 d D U P A 1
H2A H 0.408706 0.460654 0.471111 0.050 Uiso 0.574(4) 1 calc R U P A 1
C22A C 0.2986(11) 0.4892(4) 0.3879(7) 0.0417(5) Uiso 0.574(4) 1 d D U P A 1
O9B O 0.1652(11) 0.4937(4) 0.3529(9) 0.0417(5) Uiso 0.426(4) 1 d D U P A 2
N2B N 0.3011(14) 0.4633(4) 0.4479(7) 0.0417(5) Uiso 0.426(4) 1 d D U P A 2
H2B H 0.357280 0.445579 0.450918 0.050 Uiso 0.426(4) 1 calc R U P A 2
C22B C 0.2714(12) 0.4802(5) 0.3719(9) 0.0417(5) Uiso 0.426(4) 1 d D U P A 2
C23A C 0.2464(9) 0.4645(2) 0.5228(5) 0.0417(5) Uiso 0.574(4) 1 d DG U P A 1
C24A C 0.2351(9) 0.4320(2) 0.5669(6) 0.0417(5) Uiso 0.574(4) 1 d G U P A 1
H24A H 0.268917 0.409905 0.547653 0.050 Uiso 0.574(4) 1 calc R U P A 1
C25A C 0.1744(9) 0.4317(2) 0.6391(6) 0.0417(5) Uiso 0.574(4) 1 d G U P A 1
H25A H 0.166763 0.409401 0.669263 0.050 Uiso 0.574(4) 1 calc R U P A 1
C26A C 0.1250(9) 0.4639(2) 0.6672(5) 0.0417(5) Uiso 0.574(4) 1 d DG U P A 1
C27A C 0.1362(9) 0.4965(2) 0.6231(6) 0.0417(5) Uiso 0.574(4) 1 d G U P A 1
H27A H 0.102437 0.518569 0.642358 0.050 Uiso 0.574(4) 1 calc R U P A 1
C28A C 0.1969(9) 0.4968(2) 0.5509(5) 0.0417(5) Uiso 0.574(4) 1 d G U P A 1
H28A H 0.204592 0.519074 0.520749 0.050 Uiso 0.574(4) 1 calc R U P A 1
C23B C 0.2485(10) 0.4717(3) 0.5266(6) 0.0417(5) Uiso 0.426(4) 1 d DG U P A 2
C24B C 0.1218(10) 0.4615(3) 0.5146(6) 0.0417(5) Uiso 0.426(4) 1 d DG U P A 2
H24B H 0.079870 0.455592 0.458608 0.050 Uiso 0.426(4) 1 calc R U P A 2
C25B C 0.0566(8) 0.4599(3) 0.5846(7) 0.0417(5) Uiso 0.426(4) 1 d G U P A 2
H25B H -0.029994 0.452873 0.576442 0.050 Uiso 0.426(4) 1 calc R U P A 2
C26B C 0.1180(11) 0.4685(4) 0.6666(6) 0.0417(5) Uiso 0.426(4) 1 d DG U P A 2
C27B C 0.2446(11) 0.4787(4) 0.6786(5) 0.0417(5) Uiso 0.426(4) 1 d G U P A 2
H27B H 0.286608 0.484611 0.734654 0.050 Uiso 0.426(4) 1 calc R U P A 2
C28B C 0.3099(8) 0.4803(3) 0.6086(7) 0.0417(5) Uiso 0.426(4) 1 d DG U P A 2
H28B H 0.396474 0.487330 0.616821 0.050 Uiso 0.426(4) 1 calc R U P A 2
O10A O -0.0652(9) 0.4159(3) 0.7128(6) 0.0417(5) Uiso 0.574(4) 1 d D U P A 1
N3A N 0.0512(14) 0.4678(5) 0.7363(9) 0.0417(5) Uiso 0.574(4) 1 d D U P A 1
H3A H 0.062914 0.487823 0.767769 0.050 Uiso 0.574(4) 1 calc R U P A 1
C29A C -0.0342(13) 0.4434(3) 0.7567(7) 0.0417(5) Uiso 0.574(4) 1 d D U P A 1
O10B O -0.0092(13) 0.4095(3) 0.7438(9) 0.0417(5) Uiso 0.426(4) 1 d D U P A 2
N3B N 0.066(2) 0.4673(6) 0.7453(10) 0.0417(5) Uiso 0.426(4) 1 d D U P A 2
H3B H 0.083453 0.485965 0.780370 0.050 Uiso 0.426(4) 1 calc R U P A 2
C29B C -0.0076(16) 0.4409(4) 0.7720(11) 0.0417(5) Uiso 0.426(4) 1 d D U P A 2
C30 C -0.0921(5) 0.45197(13) 0.8361(3) 0.0390(19) Uani 1 1 d DG . . . .
C31 C -0.1757(6) 0.42583(11) 0.8587(3) 0.051(2) Uani 1 1 d G . . A .
H31 H -0.183061 0.402734 0.830456 0.061 Uiso 1 1 calc R U . . .
C32 C -0.2486(5) 0.43348(12) 0.9226(3) 0.048(2) Uani 1 1 d G . . A .
H32 H -0.305812 0.415614 0.938092 0.057 Uiso 1 1 calc R U . . .
N4 N -0.2379(5) 0.46727(12) 0.9640(3) 0.0344(15) Uani 1 1 d G . . A .
C33 C -0.1543(6) 0.49342(11) 0.9414(4) 0.066(3) Uani 1 1 d G . . A .
H33 H -0.146942 0.516511 0.969618 0.079 Uiso 1 1 calc R U . . .
C34 C -0.0814(6) 0.48576(13) 0.8774(4) 0.068(3) Uani 1 1 d G . . A .
H34 H -0.024190 0.503631 0.861982 0.082 Uiso 1 1 calc R U . . .
N5A N 0.5586(6) 0.78080(19) 0.1028(4) 0.0417(5) Uiso 0.754(8) 1 d G U P B 1
C35A C 0.4360(6) 0.79448(19) 0.0864(4) 0.0417(5) Uiso 0.754(8) 1 d G U P B 1
H35A H 0.407267 0.806586 0.033470 0.050 Uiso 0.754(8) 1 calc R U P B 1
C36A C 0.3553(5) 0.7904(2) 0.1473(5) 0.0417(5) Uiso 0.754(8) 1 d G U P B 1
H36A H 0.271520 0.799774 0.136064 0.050 Uiso 0.754(8) 1 calc R U P B 1
C37A C 0.3973(6) 0.7727(2) 0.2247(4) 0.0417(5) Uiso 0.754(8) 1 d DG U P B 1
C38A C 0.5199(6) 0.7590(2) 0.2412(4) 0.0417(5) Uiso 0.754(8) 1 d G U P B 1
H38A H 0.548611 0.746927 0.294075 0.050 Uiso 0.754(8) 1 calc R U P B 1
C39A C 0.6006(5) 0.7631(2) 0.1802(4) 0.0417(5) Uiso 0.754(8) 1 d G U P B 1
H39A H 0.684361 0.753738 0.191481 0.050 Uiso 0.754(8) 1 calc R U P B 1
N5B N 0.5606(17) 0.7851(6) 0.1034(11) 0.0417(5) Uiso 0.246(8) 1 d G U P B 2
C35B C 0.4340(19) 0.7765(6) 0.0770(9) 0.0417(5) Uiso 0.246(8) 1 d G U P B 2
H35B H 0.402622 0.773784 0.017454 0.050 Uiso 0.246(8) 1 calc R U P B 2
C36B C 0.3534(14) 0.7719(7) 0.1378(13) 0.0417(5) Uiso 0.246(8) 1 d G U P B 2
H36B H 0.266916 0.765976 0.119737 0.050 Uiso 0.246(8) 1 calc R U P B 2
C37B C 0.3994(17) 0.7758(6) 0.2249(12) 0.0417(5) Uiso 0.246(8) 1 d DG U P B 2
C38B C 0.5260(19) 0.7844(7) 0.2513(9) 0.0417(5) Uiso 0.246(8) 1 d G U P B 2
H38B H 0.557380 0.787120 0.310857 0.050 Uiso 0.246(8) 1 calc R U P B 2
C39B C 0.6066(13) 0.7891(7) 0.1905(12) 0.0417(5) Uiso 0.246(8) 1 d G U P B 2
H39B H 0.693089 0.794928 0.208575 0.050 Uiso 0.246(8) 1 calc R U P B 2
C40 C 0.3055(6) 0.7703(2) 0.2875(4) 0.0299(16) Uani 1 1 d D . . . .
C41 C 0.2751(5) 0.77083(17) 0.4384(3) 0.046(2) Uani 1 1 d G . . . .
C42 C 0.1706(5) 0.74822(15) 0.4391(3) 0.050(2) Uani 1 1 d G . . . .
H42 H 0.150464 0.730201 0.395527 0.060 Uiso 1 1 calc R U . . .
C43 C 0.0957(4) 0.75197(17) 0.5036(3) 0.053(3) Uani 1 1 d G . . . .
H43 H 0.024310 0.736520 0.504035 0.063 Uiso 1 1 calc R U . . .
C44 C 0.1252(5) 0.77834(19) 0.5673(3) 0.060(3) Uani 1 1 d G . . . .
C45 C 0.2297(6) 0.80095(19) 0.5666(4) 0.077(4) Uani 1 1 d G . . . .
H45 H 0.249865 0.818968 0.610208 0.092 Uiso 1 1 calc R U . . .
C46 C 0.3046(5) 0.79720(18) 0.5022(4) 0.085(4) Uani 1 1 d G . . . .
H46 H 0.376020 0.812649 0.501700 0.102 Uiso 1 1 calc R U . . .
C47 C 0.0612(8) 0.8021(3) 0.7002(6) 0.050(2) Uani 1 1 d . . . . .
C48 C -0.0328(5) 0.79763(13) 0.7621(3) 0.040(2) Uani 1 1 d G . . . .
C49 C -0.0904(5) 0.76434(11) 0.7748(3) 0.0330(17) Uani 1 1 d G . . . .
H49 H -0.078461 0.743895 0.739469 0.040 Uiso 1 1 calc R U . . .
C50 C -0.1654(4) 0.76095(10) 0.8394(3) 0.0344(17) Uani 1 1 d G . . . .
H50 H -0.204686 0.738192 0.848101 0.041 Uiso 1 1 calc R U . . .
N8 N -0.1828(4) 0.79086(11) 0.8911(2) 0.0316(14) Uani 1 1 d G . . . .
C51 C -0.1252(5) 0.82415(10) 0.8783(3) 0.039(2) Uani 1 1 d G . . . .
H51 H -0.137142 0.844592 0.913710 0.047 Uiso 1 1 calc R U . . .
C52 C -0.0502(5) 0.82754(11) 0.8138(3) 0.045(2) Uani 1 1 d G . . . .
H52 H -0.010916 0.850295 0.805078 0.054 Uiso 1 1 calc R U . . .
O13 O 0.5413(5) 0.81308(16) -0.0916(4) 0.0453(14) Uiso 1 1 d D . . . .
N9 N 0.5042(12) 0.8574(3) -0.1945(7) 0.117(2) Uiso 1 1 d D U . . .
C53 C 0.5454(14) 0.8444(3) -0.1172(8) 0.117(2) Uiso 1 1 d D U . . .
H53 H 0.583123 0.861831 -0.076079 0.141 Uiso 1 1 calc R U . . .
C54 C 0.5133(14) 0.8952(3) -0.2210(9) 0.117(2) Uiso 1 1 d D U . . .
H54A H 0.502213 0.899269 -0.283170 0.176 Uiso 1 1 d R U . . .
H54B H 0.599141 0.902143 -0.195706 0.176 Uiso 1 1 d R U . . .
H54C H 0.452580 0.910158 -0.195818 0.176 Uiso 1 1 d R U . . .
C55 C 0.4833(14) 0.8332(4) -0.2679(8) 0.117(2) Uiso 1 1 d D U . . .
H55A H 0.528073 0.809772 -0.263038 0.176 Uiso 1 1 d R U . . .
H55B H 0.491780 0.844634 -0.322897 0.176 Uiso 1 1 d R U . . .
H55C H 0.393890 0.829023 -0.264803 0.176 Uiso 1 1 d R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd 0.1185 4.6533 '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 O1 123.25(18) . 3_665 ?
O2 Cd1 N1B 97.9(3) . . ?
O1 Cd1 N1B 84.3(3) 3_665 . ?
O2 Cd1 N4 93.6(11) . 1_654 ?
O1 Cd1 N4 87.5(15) 3_665 1_654 ?
O2 Cd1 N1A 93.4(2) . . ?
O1 Cd1 N1A 89.0(3) 3_665 . ?
N4 Cd1 N1A 173.0(11) 1_654 . ?
O2 Cd1 O6 138.34(18) . . ?
O1 Cd1 O6 98.41(17) 3_665 . ?
N1B Cd1 O6 85.5(3) . . ?
N4 Cd1 O6 87.4(13) 1_654 . ?
N1A Cd1 O6 87.1(3) . . ?
O2 Cd1 O5 83.57(17) . . ?
O1 Cd1 O5 153.02(17) 3_665 . ?
N1B Cd1 O5 95.6(3) . . ?
N4 Cd1 O5 87.9(16) 1_654 . ?
N1A Cd1 O5 92.4(3) . . ?
O6 Cd1 O5 54.81(16) . . ?
O2 Cd1 O1 52.09(17) . . ?
O1 Cd1 O1 71.46(18) 3_665 . ?
N1B Cd1 O1 88.1(3) . . ?
N4 Cd1 O1 97.3(14) 1_654 . ?
N1A Cd1 O1 87.4(3) . . ?
O6 Cd1 O1 168.54(16) . . ?
O5 Cd1 O1 135.52(16) . . ?
O2 Cd1 C9 111.2(2) . . ?
O1 Cd1 C9 125.58(19) 3_665 . ?
N1B Cd1 C9 90.0(3) . . ?
N4 Cd1 C9 87.9(16) 1_654 . ?
N1A Cd1 C9 89.1(3) . . ?
O6 Cd1 C9 27.19(19) . . ?
O5 Cd1 C9 27.63(18) . . ?
O1 Cd1 C9 162.56(19) . . ?
N5B Cd2 O13 87.2(6) . . ?
N5B Cd2 N8 170.9(15) . 1_654 ?
O13 Cd2 N8 83.7(14) . 1_654 ?
O13 Cd2 N5A 88.4(2) . . ?
N8 Cd2 N5A 171.2(14) 1_654 . ?
N5B Cd2 O4 89.5(6) . . ?
O13 Cd2 O4 139.81(18) . . ?
N8 Cd2 O4 97.4(12) 1_654 . ?
N5A Cd2 O4 86.2(2) . . ?
O13 Cd2 O7 142.07(19) . 2_755 ?
N8 Cd2 O7 92.8(14) 1_654 2_755 ?
N5A Cd2 O7 95.8(2) . 2_755 ?
O4 Cd2 O7 78.12(17) . 2_755 ?
O13 Cd2 O8 87.47(19) . 2_755 ?
N8 Cd2 O8 90.1(11) 1_654 2_755 ?
N5A Cd2 O8 93.3(2) . 2_755 ?
O4 Cd2 O8 132.57(18) . 2_755 ?
O7 Cd2 O8 54.69(18) 2_755 2_755 ?
N5B Cd2 O3 88.3(5) . . ?
O13 Cd2 O3 85.39(18) . . ?
N8 Cd2 O3 90.8(11) 1_654 . ?
N5A Cd2 O3 84.7(2) . . ?
O4 Cd2 O3 54.46(16) . . ?
O7 Cd2 O3 132.51(17) 2_755 . ?
O8 Cd2 O3 172.65(17) 2_755 . ?
O13 Cd2 C16 114.8(2) . 2_755 ?
N8 Cd2 C16 92.2(12) 1_654 2_755 ?
N5A Cd2 C16 94.6(2) . 2_755 ?
O4 Cd2 C16 105.3(2) . 2_755 ?
O7 Cd2 C16 27.3(2) 2_755 2_755 ?
O8 Cd2 C16 27.4(2) 2_755 2_755 ?
O3 Cd2 C16 159.7(2) . 2_755 ?
N5B Cd2 C8 86.7(6) . . ?
O13 Cd2 C8 112.6(2) . . ?
N8 Cd2 C8 96.7(11) 1_654 . ?
N5A Cd2 C8 82.8(2) . . ?
O4 Cd2 C8 27.24(19) . . ?
O7 Cd2 C8 105.4(2) 2_755 . ?
O8 Cd2 C8 159.4(2) 2_755 . ?
O3 Cd2 C8 27.36(19) . . ?
C16 Cd2 C8 132.4(2) 2_755 . ?
C1 O1 Cd1 165.5(5) . 3_665 ?
C1 O1 Cd1 84.2(4) . . ?
Cd1 O1 Cd1 108.54(18) 3_665 . ?
C1 O2 Cd1 101.8(4) . . ?
C8 O3 Cd2 89.1(4) . . ?
C8 O4 Cd2 93.0(4) . . ?
C9 O5 Cd1 90.9(4) . . ?
C9 O6 Cd1 92.7(4) . . ?
C16 O7 Cd2 92.4(5) . 2_745 ?
C16 O8 Cd2 90.2(4) . 2_745 ?
C40 N6 C41 123.0(6) . . ?
C40 N6 H6B 118.5 . . ?
C41 N6 H6B 118.5 . . ?
C47 N7 C44 127.5(7) . . ?
C47 N7 H7B 116.2 . . ?
C44 N7 H7B 116.2 . . ?
O2 C1 O1 121.9(6) . . ?
O2 C1 C2 119.1(6) . . ?
O1 C1 C2 119.0(6) . . ?
C3 C2 C7 120.0 . . ?
C3 C2 C1 119.3(4) . . ?
C7 C2 C1 120.6(4) . . ?
C4 C3 C2 120.0 . . ?
C4 C3 H3 120.0 . . ?
C2 C3 H3 120.0 . . ?
C3 C4 C5 120.0 . . ?
C3 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?
C6 C5 C4 120.0 . . ?
C6 C5 C8 120.6(4) . . ?
C4 C5 C8 119.4(4) . . ?
C5 C6 C7 120.0 . . ?
C5 C6 H6A 120.0 . . ?
C7 C6 H6A 120.0 . . ?
C6 C7 C2 120.0 . . ?
C6 C7 H7A 120.0 . . ?
C2 C7 H7A 120.0 . . ?
O4 C8 O3 122.9(6) . . ?
O4 C8 C5 118.3(6) . . ?
O3 C8 C5 118.8(6) . . ?
O4 C8 Cd2 59.8(4) . . ?
O3 C8 Cd2 63.6(4) . . ?
C5 C8 Cd2 171.4(4) . . ?
O6 C9 O5 121.6(7) . . ?
O6 C9 C10 119.4(6) . . ?
O5 C9 C10 119.0(6) . . ?
O6 C9 Cd1 60.1(4) . . ?
O5 C9 Cd1 61.5(4) . . ?
C10 C9 Cd1 176.5(4) . . ?
C11 C10 C15 120.0 . . ?
C11 C10 C9 119.8(4) . . ?
C15 C10 C9 120.2(4) . . ?
C12 C11 C10 120.0 . . ?
C12 C11 H11 120.0 . . ?
C10 C11 H11 120.0 . . ?
C11 C12 C13 120.0 . . ?
C11 C12 H12 120.0 . . ?
C13 C12 H12 120.0 . . ?
C12 C13 C14 120.0 . . ?
C12 C13 C16 120.0(4) . . ?
C14 C13 C16 120.0(4) . . ?
C15 C14 C13 120.0 . . ?
C15 C14 H14 120.0 . . ?
C13 C14 H14 120.0 . . ?
C14 C15 C10 120.0 . . ?
C14 C15 H15 120.0 . . ?
C10 C15 H15 120.0 . . ?
O7 C16 O8 122.7(7) . . ?
O7 C16 C13 118.3(7) . . ?
O8 C16 C13 119.0(6) . . ?
O7 C16 Cd2 60.3(4) . 2_745 ?
O8 C16 Cd2 62.5(4) . 2_745 ?
C13 C16 Cd2 178.3(5) . 2_745 ?
C17A N1A C21A 120.0 . . ?
C17A N1A Cd1 118.3(4) . . ?
C21A N1A Cd1 121.6(4) . . ?
N1A C17A C18A 120.0 . . ?
N1A C17A H17A 120.0 . . ?
C18A C17A H17A 120.0 . . ?
C19A C18A C17A 120.0 . . ?
C19A C18A H18A 120.0 . . ?
C17A C18A H18A 120.0 . . ?
C18A C19A C20A 120.0 . . ?
C18A C19A C22A 118.5(8) . . ?
C20A C19A C22A 121.5(8) . . ?
C19A C20A C21A 120.0 . . ?
C19A C20A H20A 120.0 . . ?
C21A C20A H20A 120.0 . . ?
C20A C21A N1A 120.0 . . ?
C20A C21A H21A 120.0 . . ?
N1A C21A H21A 120.0 . . ?
C17B N1B C21B 120.0 . . ?
C17B N1B Cd1 120.4(6) . . ?
C21B N1B Cd1 119.6(6) . . ?
N1B C17B C18B 120.0 . . ?
N1B C17B H17B 120.0 . . ?
C18B C17B H17B 120.0 . . ?
C19B C18B C17B 120.0 . . ?
C19B C18B H18B 120.0 . . ?
C17B C18B H18B 120.0 . . ?
C20B C19B C18B 120.0 . . ?
C20B C19B C22B 118.2(10) . . ?
C18B C19B C22B 121.6(10) . . ?
C19B C20B C21B 120.0 . . ?
C19B C20B H20B 120.0 . . ?
C21B C20B H20B 120.0 . . ?
C20B C21B N1B 120.0 . . ?
C20B C21B H21B 120.0 . . ?
N1B C21B H21B 120.0 . . ?
C22A N2A C23A 122.0(10) . . ?
C22A N2A H2A 119.0 . . ?
C23A N2A H2A 119.0 . . ?
O9A C22A N2A 127.4(10) . . ?
O9A C22A C19A 114.2(9) . . ?
N2A C22A C19A 118.4(9) . . ?
C22B N2B C23B 126.0(13) . . ?
C22B N2B H2B 117.0 . . ?
C23B N2B H2B 117.0 . . ?
O9B C22B N2B 119.0(12) . . ?
O9B C22B C19B 121.9(13) . . ?
N2B C22B C19B 118.9(11) . . ?
C24A C23A C28A 120.0 . . ?
C24A C23A N2A 124.5(7) . . ?
C28A C23A N2A 113.9(7) . . ?
C23A C24A C25A 120.0 . . ?
C23A C24A H24A 120.0 . . ?
C25A C24A H24A 120.0 . . ?
C26A C25A C24A 120.0 . . ?
C26A C25A H25A 120.0 . . ?
C24A C25A H25A 120.0 . . ?
C25A C26A C27A 120.0 . . ?
C25A C26A N3A 126.9(9) . . ?
C27A C26A N3A 112.9(9) . . ?
C28A C27A C26A 120.0 . . ?
C28A C27A H27A 120.0 . . ?
C26A C27A H27A 120.0 . . ?
C27A C28A C23A 120.0 . . ?
C27A C28A H28A 120.0 . . ?
C23A C28A H28A 120.0 . . ?
C24B C23B C28B 120.0 . . ?
C24B C23B N2B 108.7(9) . . ?
C28B C23B N2B 129.9(9) . . ?
C23B C24B C25B 120.0 . . ?
C23B C24B H24B 120.0 . . ?
C25B C24B H24B 120.0 . . ?
C26B C25B C24B 120.0 . . ?
C26B C25B H25B 120.0 . . ?
C24B C25B H25B 120.0 . . ?
C25B C26B C27B 120.0 . . ?
C25B C26B N3B 126.9(12) . . ?
C27B C26B N3B 113.1(12) . . ?
C26B C27B C28B 120.0 . . ?
C26B C27B H27B 120.0 . . ?
C28B C27B H27B 120.0 . . ?
C27B C28B C23B 120.0 . . ?
C27B C28B H28B 120.0 . . ?
C23B C28B H28B 120.0 . . ?
C29A N3A C26A 125.6(12) . . ?
C29A N3A H3A 117.2 . . ?
C26A N3A H3A 117.2 . . ?
O10A C29A N3A 122.6(10) . . ?
O10A C29A C30 121.4(10) . . ?
N3A C29A C30 116.0(8) . . ?
C29B N3B C26B 127.8(16) . . ?
C29B N3B H3B 116.1 . . ?
C26B N3B H3B 116.1 . . ?
O10B C29B N3B 122.0(14) . . ?
O10B C29B C30 120.9(12) . . ?
N3B C29B C30 117.0(10) . . ?
C31 C30 C34 120.0 . . ?
C31 C30 C29B 117.5(6) . . ?
C34 C30 C29B 122.3(7) . . ?
C31 C30 C29A 115.5(5) . . ?
C34 C30 C29A 123.7(5) . . ?
C32 C31 C30 120.0 . . ?
C32 C31 H31 120.0 . . ?
C30 C31 H31 120.0 . . ?
N4 C32 C31 120.0 . . ?
N4 C32 H32 120.0 . . ?
C31 C32 H32 120.0 . . ?
C32 N4 C33 120.0 . . ?
C32 N4 Cd1 120.1(2) . 1_456 ?
C33 N4 Cd1 119.8(2) . 1_456 ?
N4 C33 C34 120.0 . . ?
N4 C33 H33 120.0 . . ?
C34 C33 H33 120.0 . . ?
C33 C34 C30 120.0 . . ?
C33 C34 H34 120.0 . . ?
C30 C34 H34 120.0 . . ?
C35A N5A C39A 120.0 . . ?
C35A N5A Cd2 122.9(3) . . ?
C39A N5A Cd2 117.1(3) . . ?
C36A C35A N5A 120.0 . . ?
C36A C35A H35A 120.0 . . ?
N5A C35A H35A 120.0 . . ?
C35A C36A C37A 120.0 . . ?
C35A C36A H36A 120.0 . . ?
C37A C36A H36A 120.0 . . ?
C38A C37A C36A 120.0 . . ?
C38A C37A C40 123.5(5) . . ?
C36A C37A C40 116.5(5) . . ?
C39A C38A C37A 120.0 . . ?
C39A C38A H38A 120.0 . . ?
C37A C38A H38A 120.0 . . ?
C38A C39A N5A 120.0 . . ?
C38A C39A H39A 120.0 . . ?
N5A C39A H39A 120.0 . . ?
C35B N5B C39B 120.0 . . ?
C35B N5B Cd2 120.4(11) . . ?
C39B N5B Cd2 119.1(11) . . ?
N5B C35B C36B 120.0 . . ?
N5B C35B H35B 120.0 . . ?
C36B C35B H35B 120.0 . . ?
C37B C36B C35B 120.0 . . ?
C37B C36B H36B 120.0 . . ?
C35B C36B H36B 120.0 . . ?
C36B C37B C38B 120.0 . . ?
C36B C37B C40 117.0(14) . . ?
C38B C37B C40 123.0(14) . . ?
C37B C38B C39B 120.0 . . ?
C37B C38B H38B 120.0 . . ?
C39B C38B H38B 120.0 . . ?
C38B C39B N5B 120.0 . . ?
C38B C39B H39B 120.0 . . ?
N5B C39B H39B 120.0 . . ?
O11 C40 N6 122.2(6) . . ?
O11 C40 C37A 120.0(6) . . ?
N6 C40 C37A 117.8(6) . . ?
O11 C40 C37B 120.6(10) . . ?
N6 C40 C37B 117.1(10) . . ?
C42 C41 C46 120.0 . . ?
C42 C41 N6 122.6(4) . . ?
C46 C41 N6 117.3(4) . . ?
C41 C42 C43 120.0 . . ?
C41 C42 H42 120.0 . . ?
C43 C42 H42 120.0 . . ?
C44 C43 C42 120.0 . . ?
C44 C43 H43 120.0 . . ?
C42 C43 H43 120.0 . . ?
C43 C44 C45 120.0 . . ?
C43 C44 N7 117.9(5) . . ?
C45 C44 N7 122.1(5) . . ?
C46 C45 C44 120.0 . . ?
C46 C45 H45 120.0 . . ?
C44 C45 H45 120.0 . . ?
C45 C46 C41 120.0 . . ?
C45 C46 H46 120.0 . . ?
C41 C46 H46 120.0 . . ?
O12 C47 N7 124.5(8) . . ?
O12 C47 C48 118.4(8) . . ?
N7 C47 C48 117.1(8) . . ?
C49 C48 C52 120.0 . . ?
C49 C48 C47 122.7(5) . . ?
C52 C48 C47 116.9(5) . . ?
C50 C49 C48 120.0 . . ?
C50 C49 H49 120.0 . . ?
C48 C49 H49 120.0 . . ?
C49 C50 N8 120.0 . . ?
C49 C50 H50 120.0 . . ?
N8 C50 H50 120.0 . . ?
C51 N8 C50 120.0 . . ?
C51 N8 Cd2 118.5(2) . 1_456 ?
C50 N8 Cd2 121.4(2) . 1_456 ?
N8 C51 C52 120.0 . . ?
N8 C51 H51 120.0 . . ?
C52 C51 H51 120.0 . . ?
C51 C52 C48 120.0 . . ?
C51 C52 H52 120.0 . . ?
C48 C52 H52 120.0 . . ?
C53 O13 Cd2 123.8(8) . . ?
C53 N9 C55 120.6(12) . . ?
C53 N9 C54 125.4(11) . . ?
C55 N9 C54 111.2(10) . . ?
O13 C53 N9 128.2(13) . . ?
O13 C53 H53 115.9 . . ?
N9 C53 H53 115.9 . . ?
N9 C54 H54A 115.3 . . ?
N9 C54 H54B 103.2 . . ?
H54A C54 H54B 109.5 . . ?
N9 C54 H54C 109.7 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
N9 C55 H55A 117.2 . . ?
N9 C55 H55B 114.9 . . ?
H55A C55 H55B 109.5 . . ?
N9 C55 H55C 95.1 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 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 O2 2.285(5) . ?
Cd1 O1 2.319(5) 3_665 ?
Cd1 N1B 2.320(7) . ?
Cd1 N4 2.335(10) 1_654 ?
Cd1 N1A 2.336(6) . ?
Cd1 O6 2.377(4) . ?
Cd1 O5 2.406(5) . ?
Cd1 O1 2.649(5) . ?
Cd1 C9 2.737(7) . ?
Cd2 N5B 2.316(9) . ?
Cd2 O13 2.331(6) . ?
Cd2 N8 2.332(5) 1_654 ?
Cd2 N5A 2.333(4) . ?
Cd2 O4 2.365(5) . ?
Cd2 O7 2.369(5) 2_755 ?
Cd2 O8 2.416(5) 2_755 ?
Cd2 O3 2.447(5) . ?
Cd2 C16 2.725(8) 2_755 ?
Cd2 C8 2.732(7) . ?
O1 C1 1.261(9) . ?
O2 C1 1.244(9) . ?
O3 C8 1.256(9) . ?
O4 C8 1.252(9) . ?
O5 C9 1.270(8) . ?
O6 C9 1.252(9) . ?
O7 C16 1.251(9) . ?
O8 C16 1.253(9) . ?
O11 C40 1.238(9) . ?
O12 C47 1.241(11) . ?
N6 C40 1.348(10) . ?
N6 C41 1.428(7) . ?
N6 H6B 0.8800 . ?
N7 C47 1.319(11) . ?
N7 C44 1.414(7) . ?
N7 H7B 0.8800 . ?
C1 C2 1.495(7) . ?
C2 C3 1.3900 . ?
C2 C7 1.3900 . ?
C3 C4 1.3900 . ?
C3 H3 0.9500 . ?
C4 C5 1.3900 . ?
C4 H4 0.9500 . ?
C5 C6 1.3900 . ?
C5 C8 1.514(7) . ?
C6 C7 1.3900 . ?
C6 H6A 0.9500 . ?
C7 H7A 0.9500 . ?
C9 C10 1.508(8) . ?
C10 C11 1.3900 . ?
C10 C15 1.3900 . ?
C11 C12 1.3900 . ?
C11 H11 0.9500 . ?
C12 C13 1.3900 . ?
C12 H12 0.9500 . ?
C13 C14 1.3900 . ?
C13 C16 1.511(8) . ?
C14 C15 1.3900 . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
N1A C17A 1.3900 . ?
N1A C21A 1.3900 . ?
C17A C18A 1.3900 . ?
C17A H17A 0.9500 . ?
C18A C19A 1.3900 . ?
C18A H18A 0.9500 . ?
C19A C20A 1.3900 . ?
C19A C22A 1.486(8) . ?
C20A C21A 1.3900 . ?
C20A H20A 0.9500 . ?
C21A H21A 0.9500 . ?
N1B C17B 1.3900 . ?
N1B C21B 1.3900 . ?
C17B C18B 1.3900 . ?
C17B H17B 0.9500 . ?
C18B C19B 1.3900 . ?
C18B H18B 0.9500 . ?
C19B C20B 1.3900 . ?
C19B C22B 1.494(9) . ?
C20B C21B 1.3900 . ?
C20B H20B 0.9500 . ?
C21B H21B 0.9500 . ?
O9A C22A 1.237(9) . ?
N2A C22A 1.341(9) . ?
N2A C23A 1.452(8) . ?
N2A H2A 0.8800 . ?
O9B C22B 1.232(9) . ?
N2B C22B 1.337(9) . ?
N2B C23B 1.466(8) . ?
N2B H2B 0.8800 . ?
C23A C24A 1.3900 . ?
C23A C28A 1.3900 . ?
C24A C25A 1.3900 . ?
C24A H24A 0.9500 . ?
C25A C26A 1.3900 . ?
C25A H25A 0.9500 . ?
C26A C27A 1.3900 . ?
C26A N3A 1.441(8) . ?
C27A C28A 1.3900 . ?
C27A H27A 0.9500 . ?
C28A H28A 0.9500 . ?
C23B C24B 1.3900 . ?
C23B C28B 1.3900 . ?
C24B C25B 1.3900 . ?
C24B H24B 0.9500 . ?
C25B C26B 1.3900 . ?
C25B H25B 0.9500 . ?
C26B C27B 1.3900 . ?
C26B N3B 1.433(9) . ?
C27B C28B 1.3900 . ?
C27B H27B 0.9500 . ?
C28B H28B 0.9500 . ?
O10A C29A 1.236(9) . ?
N3A C29A 1.348(9) . ?
N3A H3A 0.8800 . ?
C29A C30 1.506(8) . ?
O10B C29B 1.230(9) . ?
N3B C29B 1.345(9) . ?
N3B H3B 0.8800 . ?
C29B C30 1.506(9) . ?
C30 C31 1.3900 . ?
C30 C34 1.3900 . ?
C31 C32 1.3900 . ?
C31 H31 0.9500 . ?
C32 N4 1.3900 . ?
C32 H32 0.9500 . ?
N4 C33 1.3900 . ?
C33 C34 1.3900 . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
N5A C35A 1.3900 . ?
N5A C39A 1.3900 . ?
C35A C36A 1.3900 . ?
C35A H35A 0.9500 . ?
C36A C37A 1.3900 . ?
C36A H36A 0.9500 . ?
C37A C38A 1.3900 . ?
C37A C40 1.496(7) . ?
C38A C39A 1.3900 . ?
C38A H38A 0.9500 . ?
C39A H39A 0.9500 . ?
N5B C35B 1.3900 . ?
N5B C39B 1.3900 . ?
C35B C36B 1.3900 . ?
C35B H35B 0.9500 . ?
C36B C37B 1.3900 . ?
C36B H36B 0.9500 . ?
C37B C38B 1.3900 . ?
C37B C40 1.522(9) . ?
C38B C39B 1.3900 . ?
C38B H38B 0.9500 . ?
C39B H39B 0.9500 . ?
C41 C42 1.3900 . ?
C41 C46 1.3900 . ?
C42 C43 1.3900 . ?
C42 H42 0.9500 . ?
C43 C44 1.3900 . ?
C43 H43 0.9500 . ?
C44 C45 1.3900 . ?
C45 C46 1.3900 . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C47 C48 1.510(8) . ?
C48 C49 1.3900 . ?
C48 C52 1.3900 . ?
C49 C50 1.3900 . ?
C49 H49 0.9500 . ?
C50 N8 1.3900 . ?
C50 H50 0.9500 . ?
N8 C51 1.3900 . ?
C51 C52 1.3900 . ?
C51 H51 0.9500 . ?
C52 H52 0.9500 . ?
O13 C53 1.216(8) . ?
N9 C53 1.314(8) . ?
N9 C55 1.443(8) . ?
N9 C54 1.451(9) . ?
C53 H53 0.9500 . ?
C54 H54A 0.9764 . ?
C54 H54B 0.9761 . ?
C54 H54C 0.9764 . ?
C55 H55A 0.9763 . ?
C55 H55B 0.9765 . ?
C55 H55C 0.9762 . ?
