#------------------------------------------------------------------------------
#$Date: 2017-02-04 15:46:33 +0200 (Sat, 04 Feb 2017) $
#$Revision: 191579 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/71/7227149.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_7227149
loop_
_publ_author_name
'Gu, Jin-Zhong'
'Liang, Xiao-Xiao'
'Cui, Yan-Hui'
'Wu, Jiang'
'Kirillov, Alexander M.'
_publ_section_title
;
 Exploring 4-(3-carboxyphenyl)picolinic acid as a semirigid building block
 for the hydrothermal self-assembly of diverse metal--organic and
 supramolecular networks
;
_journal_issue                   1
_journal_name_full               CrystEngComm
_journal_page_first              117
_journal_paper_doi               10.1039/C6CE02115H
_journal_volume                  19
_journal_year                    2017
_chemical_formula_sum            'C63 H45 Cd3 N7 O16'
_chemical_formula_weight         1493.26
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-11-21 deposited with the CCDC.
2016-11-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.988(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.9405(7)
_cell_length_b                   21.7240(17)
_cell_length_c                   23.8970(11)
_cell_measurement_reflns_used    23475
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.050
_cell_measurement_theta_min      3.348
_cell_volume                     5676.2(6)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APE-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0627
_diffrn_reflns_av_unetI/netI     0.1032
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            23475
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.050
_diffrn_reflns_theta_max         25.050
_diffrn_reflns_theta_min         3.348
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.194
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.738
_exptl_crystal_description       block
_exptl_crystal_F_000             2944
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.200
_exptl_transmission_factor_max   0.788
_exptl_transmission_factor_min   0.748
_refine_diff_density_max         1.770
_refine_diff_density_min         -1.716
_refine_diff_density_rms         0.122
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     802
_refine_ls_number_reflns         10031
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.1722
_refine_ls_R_factor_gt           0.0916
_refine_ls_shift/su_max          0.023
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0874P)²+35.6541P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2109
_refine_ls_wR_factor_ref         0.2717
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5033
_reflns_number_total             10031
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6ce02115h1.cif
_cod_data_source_block           compound_11
_cod_depositor_comments
'Adding full bibliography for 7227139--7227149.cif.'
_cod_database_code               7227149
_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   0.731
_shelx_estimated_absorpt_t_max   0.796
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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
Cd1 Cd -0.02952(9) 0.37555(5) 0.81982(4) 0.0623(3) Uani 1 1 d . .
Cd2 Cd 0.33196(9) 0.38810(4) 0.72726(4) 0.0620(3) Uani 1 1 d . .
Cd3 Cd 0.67992(10) 0.38954(6) 0.62736(5) 0.0873(4) Uani 1 1 d . .
N1 N 0.4181(9) 0.3198(5) 0.7966(4) 0.060(3) Uani 1 1 d . .
N2 N 0.2443(9) 0.3225(4) 0.6582(4) 0.059(3) Uani 1 1 d . .
N3 N 0.6597(9) 0.4664(5) 0.6916(5) 0.066(3) Uani 1 1 d . .
N4 N 0.0538(14) 0.4537(9) 0.8759(6) 0.123(4) Uani 1 1 d . U
N5 N -0.0098(8) 0.4650(5) 0.7644(4) 0.060(3) Uani 1 1 d . .
N6 N 0.3020(10) 0.4762(5) 0.6686(4) 0.065(3) Uani 1 1 d . .
N7 N 0.3569(9) 0.4788(5) 0.7810(4) 0.064(3) Uani 1 1 d . .
O1 O 0.1813(7) 0.3588(4) 0.7842(3) 0.062(2) Uani 1 1 d . .
O2 O 0.1302(9) 0.3090(6) 0.8589(4) 0.104(4) Uani 1 1 d . .
O3 O 0.2742(10) 0.1532(5) 1.0538(4) 0.105(4) Uani 1 1 d . .
O4 O 0.3934(10) 0.0805(5) 1.0913(4) 0.102(3) Uani 1 1 d . .
O5 O 0.4823(8) 0.3579(5) 0.6715(4) 0.082(3) Uani 1 1 d . .
O6 O 0.5298(9) 0.3103(6) 0.5969(4) 0.118(4) Uani 1 1 d . U
O7 O 0.2631(9) 0.0932(5) 0.3604(4) 0.098(3) Uani 1 1 d . .
O8 O 0.3801(11) 0.1634(6) 0.3965(4) 0.109(4) Uani 1 1 d . .
O9 O 0.6163(11) 0.4757(6) 0.5794(5) 0.118(4) Uani 1 1 d . .
O10 O 0.5936(11) 0.5743(7) 0.5882(5) 0.120(4) Uani 1 1 d D .
O11 O 0.7086(12) 0.8442(5) 0.8025(5) 0.118(4) Uani 1 1 d . .
O12 O 0.5978(11) 0.7992(4) 0.7390(4) 0.096(3) Uani 1 1 d . .
O13 O 0.094(2) 0.1881(10) 0.9771(7) 0.261(12) Uani 1 1 d . .
O14 O 0.554(2) 0.5986(12) 0.4751(7) 0.342(17) Uani 1 1 d D .
O15 O 0.0386(18) 0.3080(9) 0.9977(6) 0.208(8) Uani 1 1 d . .
O16 O 0.8873(16) 0.2030(8) 0.8715(6) 0.178(6) Uani 1 1 d . .
C1 C 0.2074(12) 0.3242(7) 0.8260(6) 0.069(4) Uani 1 1 d . .
C2 C 0.3353(10) 0.2997(6) 0.8333(5) 0.055(3) Uani 1 1 d . .
C3 C 0.5307(13) 0.2968(6) 0.8021(5) 0.067(3) Uani 1 1 d . .
H3 H 0.5886 0.3096 0.7770 0.080 Uiso 1 1 calc R U
C4 C 0.5663(11) 0.2549(6) 0.8433(5) 0.063(3) Uani 1 1 d . .
H4 H 0.6465 0.2407 0.8456 0.075 Uiso 1 1 calc R U
C5 C 0.4828(10) 0.2344(6) 0.8806(5) 0.054(3) Uani 1 1 d . .
C6 C 0.3641(11) 0.2588(6) 0.8750(5) 0.059(3) Uani 1 1 d . .
H6 H 0.3048 0.2469 0.8999 0.071 Uiso 1 1 calc R U
C7 C 0.5121(10) 0.1879(6) 0.9247(4) 0.056(3) Uani 1 1 d . .
C8 C 0.6136(12) 0.1500(8) 0.9217(6) 0.087(5) Uani 1 1 d . .
H8 H 0.6674 0.1554 0.8928 0.104 Uiso 1 1 calc R U
C9 C 0.6364(15) 0.1037(8) 0.9615(6) 0.105(6) Uani 1 1 d . .
H9 H 0.7057 0.0791 0.9594 0.126 Uiso 1 1 calc R U
C10 C 0.5553(13) 0.0945(7) 1.0042(6) 0.081(4) Uani 1 1 d . .
H10 H 0.5697 0.0628 1.0297 0.098 Uiso 1 1 calc R U
C11 C 0.4562(12) 0.1306(6) 1.0093(5) 0.062(3) Uani 1 1 d . .
C12 C 0.3695(14) 0.1204(7) 1.0552(6) 0.076(4) Uani 1 1 d . .
C13 C 0.4339(11) 0.1773(6) 0.9691(5) 0.058(3) Uani 1 1 d . .
H13 H 0.3649 0.2020 0.9721 0.070 Uiso 1 1 calc R U
C14 C 0.4528(14) 0.3250(10) 0.6295(7) 0.117(4) Uani 1 1 d . U
C15 C 0.3256(10) 0.3024(6) 0.6210(4) 0.054(3) Uani 1 1 d . .
C16 C 0.1279(11) 0.3051(6) 0.6504(5) 0.063(3) Uani 1 1 d . .
H16 H 0.0704 0.3205 0.6745 0.076 Uiso 1 1 calc R U
C17 C 0.0886(11) 0.2658(6) 0.6085(4) 0.060(3) Uani 1 1 d . .
H17 H 0.0071 0.2536 0.6063 0.072 Uiso 1 1 calc R U
C18 C 0.1707(10) 0.2436(5) 0.5689(4) 0.050(3) Uani 1 1 d . .
C19 C 0.2928(11) 0.2642(6) 0.5778(4) 0.060(3) Uani 1 1 d . .
H19 H 0.3522 0.2512 0.5536 0.072 Uiso 1 1 calc R U
C20 C 0.1396(11) 0.1997(5) 0.5250(4) 0.050(3) Uani 1 1 d . .
C21 C 0.0303(12) 0.1669(7) 0.5247(5) 0.072(4) Uani 1 1 d . .
H21 H -0.0271 0.1754 0.5515 0.086 Uiso 1 1 calc R U
C22 C 0.0061(14) 0.1218(8) 0.4847(6) 0.092(5) Uani 1 1 d . .
H22 H -0.0664 0.0996 0.4855 0.111 Uiso 1 1 calc R U
C23 C 0.0890(14) 0.1097(7) 0.4436(6) 0.086(5) Uani 1 1 d . .
H23 H 0.0726 0.0789 0.4174 0.104 Uiso 1 1 calc R U
C24 C 0.1931(11) 0.1423(6) 0.4416(4) 0.055(3) Uani 1 1 d . .
C25 C 0.2826(15) 0.1317(8) 0.3976(6) 0.078(4) Uani 1 1 d . .
C26 C 0.2189(10) 0.1869(5) 0.4819(4) 0.052(3) Uani 1 1 d . .
H26 H 0.2914 0.2090 0.4801 0.063 Uiso 1 1 calc R U
C27 C 0.6149(14) 0.5246(9) 0.6103(8) 0.093(5) Uani 1 1 d . .
C28 C 0.6441(12) 0.5226(8) 0.6703(6) 0.075(4) Uani 1 1 d . .
C29 C 0.6784(13) 0.4634(7) 0.7468(6) 0.077(4) Uani 1 1 d . .
H29 H 0.6848 0.4244 0.7628 0.093 Uiso 1 1 calc R U
C30 C 0.6889(12) 0.5120(7) 0.7811(6) 0.074(4) Uani 1 1 d . .
H30 H 0.7041 0.5063 0.8193 0.089 Uiso 1 1 calc R U
C31 C 0.6770(11) 0.5709(6) 0.7594(5) 0.061(3) Uani 1 1 d . .
C32 C 0.6542(10) 0.5764(6) 0.7027(5) 0.062(3) Uani 1 1 d . .
H32 H 0.6458 0.6150 0.6861 0.075 Uiso 1 1 calc R U
C33 C 0.6976(13) 0.6242(6) 0.7935(6) 0.071(4) Uani 1 1 d . .
C34 C 0.7443(14) 0.6204(7) 0.8493(6) 0.088(5) Uani 1 1 d . .
H34 H 0.7624 0.5818 0.8642 0.105 Uiso 1 1 calc R U
C35 C 0.7644(16) 0.6720(7) 0.8827(7) 0.097(5) Uani 1 1 d . .
H35 H 0.7951 0.6678 0.9193 0.116 Uiso 1 1 calc R U
C36 C 0.7377(13) 0.7306(7) 0.8607(6) 0.084(4) Uani 1 1 d . .
H36 H 0.7493 0.7653 0.8829 0.101 Uiso 1 1 calc R U
C37 C 0.6951(13) 0.7366(7) 0.8070(6) 0.074(4) Uani 1 1 d . .
C38 C 0.6671(13) 0.7976(6) 0.7804(6) 0.069(4) Uani 1 1 d . .
C39 C 0.6709(12) 0.6836(6) 0.7716(6) 0.074(4) Uani 1 1 d . .
H39 H 0.6387 0.6884 0.7353 0.089 Uiso 1 1 calc R U
C40 C 0.0961(15) 0.4508(10) 0.9292(6) 0.124(4) Uani 1 1 d . U
H40 H 0.1059 0.4118 0.9447 0.149 Uiso 1 1 calc R U
C41 C 0.1273(16) 0.5014(11) 0.9643(7) 0.126(4) Uani 1 1 d . U
H41 H 0.1541 0.4964 1.0014 0.151 Uiso 1 1 calc R U
C42 C 0.1150(16) 0.5590(11) 0.9395(7) 0.126(4) Uani 1 1 d . U
H42 H 0.1303 0.5938 0.9613 0.151 Uiso 1 1 calc R U
C43 C 0.0804(16) 0.5668(11) 0.8825(9) 0.118(7) Uani 1 1 d . .
C44 C 0.0537(12) 0.5105(9) 0.8543(7) 0.089(5) Uani 1 1 d . .
C45 C 0.072(2) 0.6247(11) 0.8545(13) 0.146(10) Uani 1 1 d . .
H45 H 0.0829 0.6606 0.8753 0.175 Uiso 1 1 calc R U
C46 C 0.0479(19) 0.6290(9) 0.8005(11) 0.126(7) Uani 1 1 d . .
H46 H 0.0468 0.6676 0.7837 0.152 Uiso 1 1 calc R U
C47 C 0.0232(13) 0.5747(7) 0.7664(9) 0.088(5) Uani 1 1 d . .
C48 C 0.0218(10) 0.5167(6) 0.7945(7) 0.069(4) Uani 1 1 d . .
C49 C -0.0004(14) 0.5754(8) 0.7097(10) 0.104(6) Uani 1 1 d . .
H49 H 0.0003 0.6127 0.6907 0.124 Uiso 1 1 calc R U
C50 C -0.0247(13) 0.5228(8) 0.6806(7) 0.085(4) Uani 1 1 d . .
H50 H -0.0367 0.5236 0.6418 0.101 Uiso 1 1 calc R U
C51 C -0.0311(11) 0.4670(6) 0.7104(6) 0.067(3) Uani 1 1 d . .
H51 H -0.0509 0.4309 0.6912 0.080 Uiso 1 1 calc R U
C52 C 0.2825(16) 0.4745(8) 0.6141(6) 0.099(5) Uani 1 1 d . .
H52 H 0.2692 0.4365 0.5970 0.118 Uiso 1 1 calc R U
C53 C 0.2809(17) 0.5270(10) 0.5811(8) 0.107(6) Uani 1 1 d . .
H53 H 0.2684 0.5244 0.5425 0.129 Uiso 1 1 calc R U
C54 C 0.2976(16) 0.5805(9) 0.6057(9) 0.109(6) Uani 1 1 d . .
H54 H 0.2964 0.6158 0.5837 0.131 Uiso 1 1 calc R U
C55 C 0.3174(12) 0.5866(7) 0.6644(7) 0.078(4) Uani 1 1 d . .
C56 C 0.3225(11) 0.5298(6) 0.6942(6) 0.066(3) Uani 1 1 d . .
C57 C 0.3413(15) 0.6414(8) 0.6939(9) 0.102(6) Uani 1 1 d . .
H57 H 0.3431 0.6780 0.6738 0.122 Uiso 1 1 calc R U
C58 C 0.3608(17) 0.6439(7) 0.7467(9) 0.105(6) Uani 1 1 d . .
H58 H 0.3700 0.6820 0.7640 0.126 Uiso 1 1 calc R U
C59 C 0.3687(14) 0.5895(8) 0.7795(8) 0.091(5) Uani 1 1 d . .
C60 C 0.3498(11) 0.5333(6) 0.7534(6) 0.060(3) Uani 1 1 d . .
C61 C 0.3900(16) 0.5862(9) 0.8390(9) 0.111(6) Uani 1 1 d . .
H61 H 0.3977 0.6224 0.8595 0.133 Uiso 1 1 calc R U
C62 C 0.3991(16) 0.5322(10) 0.8657(7) 0.105(6) Uani 1 1 d . .
H62 H 0.4171 0.5310 0.9040 0.126 Uiso 1 1 calc R U
C63 C 0.3817(13) 0.4785(7) 0.8361(6) 0.079(4) Uani 1 1 d . .
H63 H 0.3874 0.4411 0.8549 0.095 Uiso 1 1 calc 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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O8 Cd1 O12 94.8(4) 4_566 2_546
O8 Cd1 N4 88.8(5) 4_566 .
O12 Cd1 N4 175.6(5) 2_546 .
O8 Cd1 N5 143.8(4) 4_566 .
O12 Cd1 N5 106.7(4) 2_546 .
N4 Cd1 N5 71.4(5) . .
O8 Cd1 O2 78.2(4) 4_566 .
O12 Cd1 O2 91.1(4) 2_546 .
N4 Cd1 O2 87.2(6) . .
N5 Cd1 O2 128.8(3) . .
O8 Cd1 O1 130.5(4) 4_566 .
O12 Cd1 O1 88.3(3) 2_546 .
N4 Cd1 O1 87.5(4) . .
N5 Cd1 O1 80.0(3) . .
O2 Cd1 O1 52.3(3) . .
O8 Cd1 O7 52.1(4) 4_566 4_566
O12 Cd1 O7 98.6(4) 2_546 4_566
N4 Cd1 O7 85.6(5) . 4_566
N5 Cd1 O7 95.3(3) . 4_566
O2 Cd1 O7 129.8(3) . 4_566
O1 Cd1 O7 172.6(3) . 4_566
O5 Cd2 O1 146.7(4) . .
O5 Cd2 N2 72.4(3) . .
O1 Cd2 N2 87.9(3) . .
O5 Cd2 N7 119.5(3) . .
O1 Cd2 N7 88.9(3) . .
N2 Cd2 N7 157.0(4) . .
O5 Cd2 N6 88.5(4) . .
O1 Cd2 N6 119.3(3) . .
N2 Cd2 N6 91.7(3) . .
N7 Cd2 N6 70.2(4) . .
O5 Cd2 N1 87.1(3) . .
O1 Cd2 N1 71.8(3) . .
N2 Cd2 N1 104.5(3) . .
N7 Cd2 N1 96.1(4) . .
N6 Cd2 N1 161.1(3) . .
O11 Cd3 O3 98.5(4) 2_646 4_665
O11 Cd3 N3 83.3(4) 2_646 .
O3 Cd3 N3 151.4(4) 4_665 .
O11 Cd3 O9 150.8(4) 2_646 .
O3 Cd3 O9 94.9(4) 4_665 .
N3 Cd3 O9 72.8(4) . .
O11 Cd3 O6 104.5(4) 2_646 .
O3 Cd3 O6 78.6(4) 4_665 .
N3 Cd3 O6 128.9(3) . .
O9 Cd3 O6 103.6(4) . .
O11 Cd3 O5 91.1(4) 2_646 .
O3 Cd3 O5 129.0(4) 4_665 .
N3 Cd3 O5 79.3(3) . .
O9 Cd3 O5 100.4(4) . .
O6 Cd3 O5 50.7(3) . .
O11 Cd3 O4 83.5(4) 2_646 4_665
O3 Cd3 O4 53.7(3) 4_665 4_665
N3 Cd3 O4 98.5(3) . 4_665
O9 Cd3 O4 83.7(4) . 4_665
O6 Cd3 O4 132.2(3) . 4_665
O5 Cd3 O4 174.4(3) . 4_665
O11 Cd3 C12 91.8(4) 2_646 4_665
O3 Cd3 C12 27.0(4) 4_665 4_665
N3 Cd3 C12 124.8(4) . 4_665
O9 Cd3 C12 88.5(4) . 4_665
O6 Cd3 C12 105.6(4) . 4_665
O5 Cd3 C12 155.9(4) . 4_665
O4 Cd3 C12 26.7(3) 4_665 4_665
C3 N1 C2 116.9(11) . .
C3 N1 Cd2 129.9(8) . .
C2 N1 Cd2 113.0(8) . .
C16 N2 C15 117.6(10) . .
C16 N2 Cd2 129.2(8) . .
C15 N2 Cd2 113.2(7) . .
C29 N3 C28 115.9(12) . .
C29 N3 Cd3 128.0(10) . .
C28 N3 Cd3 115.4(10) . .
C40 N4 C44 114.0(17) . .
C40 N4 Cd1 128.9(16) . .
C44 N4 Cd1 117.0(11) . .
C51 N5 C48 121.6(12) . .
C51 N5 Cd1 124.3(9) . .
C48 N5 Cd1 114.0(9) . .
C52 N6 C56 120.0(12) . .
C52 N6 Cd2 125.0(10) . .
C56 N6 Cd2 114.5(8) . .
C63 N7 C60 119.4(12) . .
C63 N7 Cd2 123.2(9) . .
C60 N7 Cd2 117.4(8) . .
C1 O1 Cd2 119.2(8) . .
C1 O1 Cd1 90.2(7) . .
Cd2 O1 Cd1 149.2(4) . .
C1 O2 Cd1 95.4(8) . .
C12 O3 Cd3 98.3(9) . 4_566
C12 O4 Cd3 83.4(9) . 4_566
C14 O5 Cd2 117.6(9) . .
C14 O5 Cd3 91.1(9) . .
Cd2 O5 Cd3 145.0(4) . .
C14 O6 Cd3 95.5(11) . .
C25 O7 Cd1 87.7(9) . 4_665
C25 O8 Cd1 101.8(9) . 4_665
C27 O9 Cd3 113.3(11) . .
C38 O11 Cd3 149.7(11) . 2_656
C38 O12 Cd1 134.3(10) . 2_556
O2 C1 O1 121.6(12) . .
O2 C1 C2 119.5(13) . .
O1 C1 C2 118.8(12) . .
N1 C2 C6 122.7(11) . .
N1 C2 C1 116.9(11) . .
C6 C2 C1 120.4(11) . .
N1 C3 C4 123.6(12) . .
N1 C3 H3 118.2 . .
C4 C3 H3 118.2 . .
C5 C4 C3 119.7(12) . .
C5 C4 H4 120.1 . .
C3 C4 H4 120.1 . .
C4 C5 C6 116.8(12) . .
C4 C5 C7 123.3(11) . .
C6 C5 C7 119.9(11) . .
C2 C6 C5 120.2(11) . .
C2 C6 H6 119.9 . .
C5 C6 H6 119.9 . .
C8 C7 C13 116.9(12) . .
C8 C7 C5 121.3(11) . .
C13 C7 C5 121.6(11) . .
C7 C8 C9 120.9(13) . .
C7 C8 H8 119.5 . .
C9 C8 H8 119.5 . .
C10 C9 C8 119.9(14) . .
C10 C9 H9 120.0 . .
C8 C9 H9 120.0 . .
C11 C10 C9 121.3(14) . .
C11 C10 H10 119.3 . .
C9 C10 H10 119.4 . .
C10 C11 C13 118.5(12) . .
C10 C11 C12 120.9(13) . .
C13 C11 C12 120.5(13) . .
O4 C12 O3 124.5(15) . .
O4 C12 C11 119.3(14) . .
O3 C12 C11 116.2(13) . .
O4 C12 Cd3 69.9(8) . 4_566
O3 C12 Cd3 54.7(8) . 4_566
C11 C12 Cd3 170.1(10) . 4_566
C7 C13 C11 122.4(12) . .
C7 C13 H13 118.8 . .
C11 C13 H13 118.8 . .
O6 C14 O5 119.7(14) . .
O6 C14 C15 119.8(15) . .
O5 C14 C15 120.4(13) . .
N2 C15 C19 122.2(11) . .
N2 C15 C14 116.1(11) . .
C19 C15 C14 121.7(12) . .
N2 C16 C17 123.5(11) . .
N2 C16 H16 118.3 . .
C17 C16 H16 118.3 . .
C16 C17 C18 120.7(11) . .
C16 C17 H17 119.7 . .
C18 C17 H17 119.7 . .
C17 C18 C19 114.2(10) . .
C17 C18 C20 124.7(11) . .
C19 C18 C20 120.9(10) . .
C15 C19 C18 121.9(10) . .
C15 C19 H19 119.1 . .
C18 C19 H19 119.1 . .
C21 C20 C26 116.7(11) . .
C21 C20 C18 121.4(11) . .
C26 C20 C18 121.9(11) . .
C22 C21 C20 120.6(12) . .
C22 C21 H21 119.7 . .
C20 C21 H21 119.7 . .
C21 C22 C23 120.5(13) . .
C21 C22 H22 119.7 . .
C23 C22 H22 119.7 . .
C24 C23 C22 120.2(13) . .
C24 C23 H23 119.9 . .
C22 C23 H23 119.9 . .
C23 C24 C26 119.6(12) . .
C23 C24 C25 121.8(12) . .
C26 C24 C25 118.6(12) . .
O7 C25 O8 118.5(13) . .
O7 C25 C24 121.1(15) . .
O8 C25 C24 120.5(12) . .
C24 C26 C20 122.3(11) . .
C24 C26 H26 118.9 . .
C20 C26 H26 118.9 . .
O10 C27 O9 119.1(19) . .
O10 C27 C28 118.9(19) . .
O9 C27 C28 122.0(16) . .
N3 C28 C32 123.2(12) . .
N3 C28 C27 115.0(15) . .
C32 C28 C27 121.8(15) . .
N3 C29 C30 125.2(14) . .
N3 C29 H29 117.4 . .
C30 C29 H29 117.4 . .
C29 C30 C31 119.5(14) . .
C29 C30 H30 120.2 . .
C31 C30 H30 120.2 . .
C32 C31 C30 117.6(13) . .
C32 C31 C33 120.8(12) . .
C30 C31 C33 121.5(12) . .
C31 C32 C28 118.6(13) . .
C31 C32 H32 120.7 . .
C28 C32 H32 120.7 . .
C34 C33 C39 117.7(13) . .
C34 C33 C31 122.4(12) . .
C39 C33 C31 120.0(12) . .
C35 C34 C33 122.6(13) . .
C35 C34 H34 118.7 . .
C33 C34 H34 118.7 . .
C34 C35 C36 119.3(14) . .
C34 C35 H35 120.4 . .
C36 C35 H35 120.4 . .
C37 C36 C35 120.2(15) . .
C37 C36 H36 119.9 . .
C35 C36 H36 119.9 . .
C36 C37 C39 121.7(14) . .
C36 C37 C38 123.0(14) . .
C39 C37 C38 115.2(12) . .
O11 C38 O12 122.4(14) . .
O11 C38 C37 118.9(15) . .
O12 C38 C37 118.6(13) . .
C33 C39 C37 118.5(13) . .
C33 C39 H39 120.8 . .
C37 C39 H39 120.8 . .
N4 C40 C41 126(2) . .
N4 C40 H40 116.8 . .
C41 C40 H40 116.8 . .
C42 C41 C40 115.4(18) . .
C42 C41 H41 122.3 . .
C40 C41 H41 122.3 . .
C41 C42 C43 123(2) . .
C41 C42 H42 118.7 . .
C43 C42 H42 118.7 . .
C42 C43 C45 125(2) . .
C42 C43 C44 113(2) . .
C45 C43 C44 122(2) . .
N4 C44 C43 127.7(19) . .
N4 C44 C48 117.4(14) . .
C43 C44 C48 114.9(19) . .
C46 C45 C43 122(2) . .
C46 C45 H45 118.9 . .
C43 C45 H45 118.9 . .
C45 C46 C47 121(2) . .
C45 C46 H46 119.3 . .
C47 C46 H46 119.3 . .
C49 C47 C48 118.0(15) . .
C49 C47 C46 124.8(19) . .
C48 C47 C46 117.1(18) . .
N5 C48 C47 118.9(14) . .
N5 C48 C44 118.8(13) . .
C47 C48 C44 122.3(15) . .
C50 C49 C47 121.6(16) . .
C50 C49 H49 119.2 . .
C47 C49 H49 119.2 . .
C49 C50 C51 118.4(16) . .
C49 C50 H50 120.8 . .
C51 C50 H50 120.8 . .
N5 C51 C50 121.3(14) . .
N5 C51 H51 119.4 . .
C50 C51 H51 119.4 . .
N6 C52 C53 122.6(16) . .
N6 C52 H52 118.7 . .
C53 C52 H52 118.7 . .
C54 C53 C52 118.3(17) . .
C54 C53 H53 120.8 . .
C52 C53 H53 120.8 . .
C53 C54 C55 122.7(17) . .
C53 C54 H54 118.6 . .
C55 C54 H54 118.6 . .
C57 C55 C54 126.6(16) . .
C57 C55 C56 118.7(15) . .
C54 C55 C56 114.5(15) . .
N6 C56 C55 121.7(13) . .
N6 C56 C60 121.7(12) . .
C55 C56 C60 116.7(13) . .
C58 C57 C55 123.7(16) . .
C58 C57 H57 118.1 . .
C55 C57 H57 118.1 . .
C57 C58 C59 121.2(17) . .
C57 C58 H58 119.4 . .
C59 C58 H58 119.4 . .
C60 C59 C58 118.7(16) . .
C60 C59 C61 114.7(16) . .
C58 C59 C61 126.5(16) . .
N7 C60 C59 123.1(14) . .
N7 C60 C56 116.0(11) . .
C59 C60 C56 120.8(14) . .
C62 C61 C59 121.6(16) . .
C62 C61 H61 119.2 . .
C59 C61 H61 119.2 . .
C61 C62 C63 119.5(17) . .
C61 C62 H62 120.3 . .
C63 C62 H62 120.2 . .
N7 C63 C62 121.5(16) . .
N7 C63 H63 119.2 . .
C62 C63 H63 119.2 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O8 2.275(9) 4_566
Cd1 O12 2.284(9) 2_546
Cd1 N4 2.330(16) .
Cd1 N5 2.366(10) .
Cd1 O2 2.430(9) .
Cd1 O1 2.513(8) .
Cd1 O7 2.588(10) 4_566
Cd2 O5 2.250(9) .
Cd2 O1 2.264(8) .
Cd2 N2 2.359(9) .
Cd2 N7 2.363(10) .
Cd2 N6 2.388(10) .
Cd2 N1 2.394(10) .
Cd3 O11 2.264(13) 2_646
Cd3 O3 2.268(10) 4_665
Cd3 N3 2.283(11) .
Cd3 O9 2.291(13) .
Cd3 O6 2.472(11) .
Cd3 O5 2.533(9) .
Cd3 O4 2.601(10) 4_665
Cd3 C12 2.751(16) 4_665
N1 C3 1.331(15) .
N1 C2 1.354(14) .
N2 C16 1.336(14) .
N2 C15 1.350(14) .
N3 C29 1.329(16) .
N3 C28 1.332(17) .
N4 C40 1.341(19) .
N4 C44 1.34(2) .
N5 C51 1.305(15) .
N5 C48 1.371(15) .
N6 C52 1.314(16) .
N6 C56 1.330(15) .
N7 C63 1.335(15) .
N7 C60 1.355(15) .
O1 C1 1.275(14) .
O2 C1 1.220(15) .
O3 C12 1.262(17) .
O3 Cd3 2.268(10) 4_566
O4 C12 1.246(16) .
O4 Cd3 2.601(10) 4_566
O5 C14 1.266(17) .
O6 C14 1.209(16) .
O7 C25 1.235(15) .
O7 Cd1 2.588(10) 4_665
O8 C25 1.271(17) .
O8 Cd1 2.275(9) 4_665
O9 C27 1.29(2) .
O10 C27 1.220(18) .
O11 C38 1.222(16) .
O11 Cd3 2.264(13) 2_656
O12 C38 1.225(15) .
O12 Cd1 2.284(9) 2_556
C1 C2 1.502(16) .
C2 C6 1.365(16) .
C3 C4 1.387(17) .
C3 H3 0.9300 .
C4 C5 1.372(15) .
C4 H4 0.9300 .
C5 C6 1.404(15) .
C5 C7 1.487(16) .
C6 H6 0.9300 .
C7 C8 1.387(16) .
C7 C13 1.405(15) .
C8 C9 1.403(19) .
C8 H8 0.9300 .
C9 C10 1.388(19) .
C9 H9 0.9300 .
C10 C11 1.348(18) .
C10 H10 0.9300 .
C11 C13 1.412(16) .
C11 C12 1.492(18) .
C12 Cd3 2.751(16) 4_566
C13 H13 0.9300 .
C14 C15 1.483(18) .
C15 C19 1.364(15) .
C16 C17 1.372(15) .
C16 H16 0.9300 .
C17 C18 1.413(14) .
C17 H17 0.9300 .
C18 C19 1.417(16) .
C18 C20 1.449(15) .
C19 H19 0.9300 .
C20 C21 1.391(16) .
C20 C26 1.399(15) .
C21 C22 1.387(18) .
C21 H21 0.9300 .
C22 C23 1.386(19) .
C22 H22 0.9300 .
C23 C24 1.343(18) .
C23 H23 0.9300 .
C24 C26 1.388(15) .
C24 C25 1.479(17) .
C26 H26 0.9300 .
C27 C28 1.46(2) .
C28 C32 1.405(19) .
C29 C30 1.341(18) .
C29 H29 0.9300 .
C30 C31 1.385(17) .
C30 H30 0.9300 .
C31 C32 1.373(16) .
C31 C33 1.430(18) .
C32 H32 0.9300 .
C33 C34 1.413(18) .
C33 C39 1.419(17) .
C34 C35 1.391(19) .
C34 H34 0.9300 .
C35 C36 1.403(18) .
C35 H35 0.9300 .
C36 C37 1.357(17) .
C36 H36 0.9300 .
C37 C39 1.447(18) .
C37 C38 1.496(18) .
C39 H39 0.9300 .
C40 C41 1.42(2) .
C40 H40 0.9300 .
C41 C42 1.39(3) .
C41 H41 0.9300 .
C42 C43 1.41(2) .
C42 H42 0.9300 .
C43 C45 1.43(3) .
C43 C44 1.42(2) .
C44 C48 1.46(2) .
C45 C46 1.31(3) .
C45 H45 0.9300 .
C46 C47 1.45(2) .
C46 H46 0.9300 .
C47 C49 1.37(2) .
C47 C48 1.43(2) .
C49 C50 1.36(2) .
C49 H49 0.9300 .
C50 C51 1.408(18) .
C50 H50 0.9300 .
C51 H51 0.9300 .
C52 C53 1.39(2) .
C52 H52 0.9300 .
C53 C54 1.31(2) .
C53 H53 0.9300 .
C54 C55 1.42(2) .
C54 H54 0.9300 .
C55 C57 1.40(2) .
C55 C56 1.426(18) .
C56 C60 1.437(18) .
C57 C58 1.27(2) .
C57 H57 0.9300 .
C58 C59 1.42(2) .
C58 H58 0.9300 .
C59 C60 1.384(18) .
C59 C61 1.43(2) .
C61 C62 1.34(2) .
C61 H61 0.9300 .
C62 C63 1.37(2) .
C62 H62 0.9300 .
C63 H63 0.9300 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C51 H51 O11 0.93 2.56 3.308(18) 137.5 2_546
C51 H51 O4 0.93 2.46 3.111(18) 127.6 4_565
C32 H32 O16 0.93 2.38 3.29(2) 169.2 2_656
C30 H30 O7 0.93 2.45 3.059(17) 123.1 4_666
C29 H29 O11 0.93 2.64 3.117(18) 112.6 2_646
C29 H29 O7 0.93 2.49 3.092(18) 123.0 4_666
C51 H51 O11 0.93 2.56 3.308(18) 137.5 2_546
C51 H51 O4 0.93 2.46 3.111(18) 127.6 4_565
C32 H32 O16 0.93 2.38 3.29(2) 169.2 2_656
C30 H30 O7 0.93 2.45 3.059(17) 123.1 4_666
C29 H29 O11 0.93 2.64 3.117(18) 112.6 2_646
C29 H29 O7 0.93 2.49 3.092(18) 123.0 4_666
C29 H29 O7 0.93 2.49 3.092(18) 123.0 4_666
C29 H29 O11 0.93 2.64 3.117(18) 112.6 2_646
C30 H30 O7 0.93 2.45 3.059(17) 123.1 4_666
C32 H32 O16 0.93 2.38 3.29(2) 169.2 2_656
C51 H51 O4 0.93 2.46 3.111(18) 127.6 4_565
C51 H51 O11 0.93 2.56 3.308(18) 137.5 2_546
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
_geom_torsion_site_symmetry_1
Cd1 O2 C1 O1 -7.4(15) .
Cd1 O2 C1 C2 175.3(10) .
Cd2 O1 C1 O2 177.4(11) .
Cd1 O1 C1 O2 7.1(15) .
Cd2 O1 C1 C2 -5.3(15) .
Cd1 O1 C1 C2 -175.5(11) .
C3 N1 C2 C6 1.2(17) .
Cd2 N1 C2 C6 177.7(9) .
C3 N1 C2 C1 -178.3(11) .
Cd2 N1 C2 C1 -1.8(13) .
O2 C1 C2 N1 -177.9(13) .
O1 C1 C2 N1 4.7(17) .
O2 C1 C2 C6 3(2) .
O1 C1 C2 C6 -174.8(11) .
C2 N1 C3 C4 -0.8(18) .
Cd2 N1 C3 C4 -176.7(9) .
N1 C3 C4 C5 0.8(19) .
C3 C4 C5 C6 -1.0(17) .
C3 C4 C5 C7 177.8(11) .
N1 C2 C6 C5 -1.5(18) .
C1 C2 C6 C5 178.0(11) .
C4 C5 C6 C2 1.4(17) .
C7 C5 C6 C2 -177.4(10) .
C4 C5 C7 C8 -17.9(18) .
C6 C5 C7 C8 160.8(12) .
C4 C5 C7 C13 166.6(11) .
C6 C5 C7 C13 -14.7(17) .
C13 C7 C8 C9 0(2) .
C5 C7 C8 C9 -176.0(14) .
C7 C8 C9 C10 1(3) .
C8 C9 C10 C11 -2(3) .
C9 C10 C11 C13 2(2) .
C9 C10 C11 C12 180.0(14) .
Cd3 O4 C12 O3 2.9(15) 4_566
Cd3 O4 C12 C11 -175.9(12) 4_566
Cd3 O3 C12 O4 -3.3(17) 4_566
Cd3 O3 C12 C11 175.5(9) 4_566
C10 C11 C12 O4 5(2) .
C13 C11 C12 O4 -177.4(12) .
C10 C11 C12 O3 -174.3(13) .
C13 C11 C12 O3 3.7(19) .
C8 C7 C13 C11 0.1(18) .
C5 C7 C13 C11 175.8(10) .
C10 C11 C13 C7 -0.9(18) .
C12 C11 C13 C7 -179.0(11) .
Cd3 O6 C14 O5 -18(2) .
Cd3 O6 C14 C15 164.7(16) .
Cd2 O5 C14 O6 176.4(16) .
Cd3 O5 C14 O6 17(2) .
Cd2 O5 C14 C15 -6(2) .
Cd3 O5 C14 C15 -165.2(17) .
C16 N2 C15 C19 -2.2(18) .
Cd2 N2 C15 C19 -179.9(9) .
C16 N2 C15 C14 177.2(14) .
Cd2 N2 C15 C14 -0.5(15) .
O6 C14 C15 N2 -178.1(17) .
O5 C14 C15 N2 4(3) .
O6 C14 C15 C19 1(3) .
O5 C14 C15 C19 -176.3(15) .
C15 N2 C16 C17 3.5(19) .
Cd2 N2 C16 C17 -179.3(9) .
N2 C16 C17 C18 -3(2) .
C16 C17 C18 C19 1.7(17) .
C16 C17 C18 C20 176.7(11) .
N2 C15 C19 C18 0.9(19) .
C14 C15 C19 C18 -178.5(14) .
C17 C18 C19 C15 -0.6(17) .
C20 C18 C19 C15 -175.8(11) .
C17 C18 C20 C21 -11.9(18) .
C19 C18 C20 C21 162.8(12) .
C17 C18 C20 C26 169.8(11) .
C19 C18 C20 C26 -15.5(16) .
C26 C20 C21 C22 3.2(19) .
C18 C20 C21 C22 -175.2(12) .
C20 C21 C22 C23 -2(2) .
C21 C22 C23 C24 -1(2) .
C22 C23 C24 C26 2(2) .
C22 C23 C24 C25 -178.6(14) .
Cd1 O7 C25 O8 1.0(15) 4_665
Cd1 O7 C25 C24 179.2(13) 4_665
Cd1 O8 C25 O7 -1.2(18) 4_665
Cd1 O8 C25 C24 -179.4(11) 4_665
C23 C24 C25 O7 2(2) .
C26 C24 C25 O7 -179.0(13) .
C23 C24 C25 O8 179.8(15) .
C26 C24 C25 O8 -1(2) .
C23 C24 C26 C20 -0.3(19) .
C25 C24 C26 C20 -179.7(11) .
C21 C20 C26 C24 -2.3(17) .
C18 C20 C26 C24 176.1(10) .
Cd3 O9 C27 O10 173.2(12) .
Cd3 O9 C27 C28 -3.7(19) .
C29 N3 C28 C32 4.1(19) .
Cd3 N3 C28 C32 -167.0(10) .
C29 N3 C28 C27 -175.8(12) .
Cd3 N3 C28 C27 13.2(15) .
O10 C27 C28 N3 176.6(14) .
O9 C27 C28 N3 -6(2) .
O10 C27 C28 C32 -3(2) .
O9 C27 C28 C32 173.6(14) .
C28 N3 C29 C30 -4(2) .
Cd3 N3 C29 C30 166.0(11) .
N3 C29 C30 C31 2(2) .
C29 C30 C31 C32 0(2) .
C29 C30 C31 C33 -174.7(13) .
C30 C31 C32 C28 0.2(18) .
C33 C31 C32 C28 175.1(12) .
N3 C28 C32 C31 -2.5(19) .
C27 C28 C32 C31 177.4(12) .
C32 C31 C33 C34 -167.4(13) .
C30 C31 C33 C34 7(2) .
C32 C31 C33 C39 13(2) .
C30 C31 C33 C39 -172.7(12) .
C39 C33 C34 C35 0(2) .
C31 C33 C34 C35 -179.9(15) .
C33 C34 C35 C36 0(3) .
C34 C35 C36 C37 -1(2) .
C35 C36 C37 C39 3(2) .
C35 C36 C37 C38 -178.8(14) .
Cd3 O11 C38 O12 175.3(14) 2_656
Cd3 O11 C38 C37 -1(3) 2_656
Cd1 O12 C38 O11 7(2) 2_556
Cd1 O12 C38 C37 -176.9(9) 2_556
C36 C37 C38 O11 17(2) .
C39 C37 C38 O11 -164.4(13) .
C36 C37 C38 O12 -159.2(14) .
C39 C37 C38 O12 19.5(19) .
C34 C33 C39 C37 1(2) .
C31 C33 C39 C37 -178.9(12) .
C36 C37 C39 C33 -3(2) .
C38 C37 C39 C33 178.7(12) .
C44 N4 C40 C41 7(3) .
Cd1 N4 C40 C41 -168.9(13) .
N4 C40 C41 C42 -2(3) .
C40 C41 C42 C43 -3(3) .
C41 C42 C43 C45 -177(2) .
C41 C42 C43 C44 3(3) .
C40 N4 C44 C43 -7(3) .
Cd1 N4 C44 C43 168.9(12) .
C40 N4 C44 C48 173.4(12) .
Cd1 N4 C44 C48 -10.5(18) .
C42 C43 C44 N4 3(3) .
C45 C43 C44 N4 -177.2(18) .
C42 C43 C44 C48 -177.8(13) .
C45 C43 C44 C48 2(2) .
C42 C43 C45 C46 175(2) .
C44 C43 C45 C46 -5(3) .
C43 C45 C46 C47 3(4) .
C45 C46 C47 C49 -179(2) .
C45 C46 C47 C48 2(3) .
C51 N5 C48 C47 4.3(17) .
Cd1 N5 C48 C47 -173.2(9) .
C51 N5 C48 C44 -175.3(11) .
Cd1 N5 C48 C44 7.2(13) .
C49 C47 C48 N5 -4(2) .
C46 C47 C48 N5 175.3(13) .
C49 C47 C48 C44 175.9(13) .
C46 C47 C48 C44 -5(2) .
N4 C44 C48 N5 2.0(19) .
C43 C44 C48 N5 -177.5(12) .
N4 C44 C48 C47 -177.6(14) .
C43 C44 C48 C47 2.9(19) .
C48 C47 C49 C50 0(2) .
C46 C47 C49 C50 -178.9(16) .
C47 C49 C50 C51 3(2) .
C48 N5 C51 C50 -1.2(18) .
Cd1 N5 C51 C50 176.1(9) .
C49 C50 C51 N5 -3(2) .
C56 N6 C52 C53 -1(2) .
Cd2 N6 C52 C53 -171.7(13) .
N6 C52 C53 C54 -1(3) .
C52 C53 C54 C55 0(3) .
C53 C54 C55 C57 177.0(18) .
C53 C54 C55 C56 2(2) .
C52 N6 C56 C55 3(2) .
Cd2 N6 C56 C55 175.4(9) .
C52 N6 C56 C60 -177.1(13) .
Cd2 N6 C56 C60 -5.1(15) .
C57 C55 C56 N6 -179.3(13) .
C54 C55 C56 N6 -4(2) .
C57 C55 C56 C60 1.3(19) .
C54 C55 C56 C60 176.3(12) .
C54 C55 C57 C58 -178.5(18) .
C56 C55 C57 C58 -4(3) .
C55 C57 C58 C59 5(3) .
C57 C58 C59 C60 -3(3) .
C57 C58 C59 C61 -179.9(18) .
C63 N7 C60 C59 0.9(19) .
Cd2 N7 C60 C59 -176.7(10) .
C63 N7 C60 C56 -179.9(11) .
Cd2 N7 C60 C56 2.6(14) .
C58 C59 C60 N7 179.1(13) .
C61 C59 C60 N7 -3(2) .
C58 C59 C60 C56 0(2) .
C61 C59 C60 C56 177.5(13) .
N6 C56 C60 N7 1.8(18) .
C55 C56 C60 N7 -178.7(11) .
N6 C56 C60 C59 -178.9(12) .
C55 C56 C60 C59 0.6(19) .
C60 C59 C61 C62 4(3) .
C58 C59 C61 C62 -178.1(18) .
C59 C61 C62 C63 -3(3) .
C60 N7 C63 C62 1(2) .
Cd2 N7 C63 C62 178.1(11) .
C61 C62 C63 N7 1(3) .
