#------------------------------------------------------------------------------
#$Date: 2024-01-06 10:48:54 +0200 (Sat, 06 Jan 2024) $
#$Revision: 288842 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/28/7062864.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_7062864
loop_
_publ_author_name
'Zhang, Jinfang'
'Lin, Zhuo'
'Yue, Yinlong'
'Chen, Qinghan'
'Yin, Dejing'
'Zhang, Chi'
_publ_section_title
;
 A photochromic Cd(ii)-organic framework showing highly efficient
 dual-response sensing properties
;
_journal_issue                   47
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              21986
_journal_page_last               21993
_journal_paper_doi               10.1039/D3NJ04122K
_journal_volume                  47
_journal_year                    2023
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C54 H32 Cd2 N4 O12, 2(C3 H8 O), 2(H2 O)'
_chemical_formula_sum            'C60 H52 Cd2 N4 O16'
_chemical_formula_weight         1309.85
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   mixed
_audit_update_record
;
2023-10-31 deposited with the CCDC.	2023-11-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.3430(3)
_cell_length_b                   22.5061(7)
_cell_length_c                   23.8579(7)
_cell_measurement_reflns_used    9496
_cell_measurement_temperature    273.(2)
_cell_measurement_theta_max      74.7740
_cell_measurement_theta_min      2.699
_cell_volume                     5553.7(3)
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 958)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      273.(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           Cuk\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0534
_diffrn_reflns_av_unetI/netI     0.0614
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            27123
_diffrn_reflns_theta_full        74.77
_diffrn_reflns_theta_max         74.77
_diffrn_reflns_theta_min         2.70
_exptl_absorpt_coefficient_mu    6.769
_exptl_absorpt_correction_T_max  0.451
_exptl_absorpt_correction_T_min  0.348
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   "'SADABS V2014/5 (Bruker AXS Inc.)'"
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.567
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2656
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.952
_refine_diff_density_min         -0.927
_refine_ls_abs_structure_details
;

Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.458(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     768
_refine_ls_number_reflns         11086
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0452
_refine_ls_R_factor_gt           0.0411
_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)+(0.0284P)²+11.3921P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0942
_refine_ls_wR_factor_ref         0.0963
_reflns_number_gt                10392
_reflns_number_total             11086
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3nj04122k2.cif
_cod_data_source_block           20231027_HG_ZJF
_cod_depositor_comments          'Adding full bibliography for 7062864.cif.'
_cod_database_code               7062864
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd Cd1 0.65019(4) 0.43388(2) 0.79546(2) 0.01412(11) Uani d . . . 1 . .
O O1 0.5199(4) 0.4100(3) 0.64003(19) 0.0232(11) Uani d . . . 1 . .
C C1 0.5734(7) 0.5571(4) 0.7309(3) 0.0255(17) Uani d . . . 1 . .
H H1 0.493132 0.549706 0.747069 0.031 Uiso calc U . R 1 . .
N N1 0.6665(6) 0.5164(3) 0.7376(2) 0.0193(12) Uani d . . . 1 . .
C C2 0.5893(7) 0.6093(3) 0.7014(4) 0.0265(16) Uani d . . . 1 . .
H H2 0.521331 0.636235 0.698568 0.032 Uiso calc U . R 1 . .
N N2 0.6852(5) 0.8263(3) 0.7635(2) 0.0205(13) Uani d . . . 1 . .
Cd Cd2 0.33986(4) 0.41320(2) 0.68647(2) 0.01430(11) Uani d . . . 1 . .
O O2 0.6436(4) 0.3814(2) 0.71231(17) 0.0167(9) Uani d . . . 1 . .
O O3 0.3914(5) 0.4512(3) 0.7721(2) 0.0244(12) Uani d . . . 1 . .
C C3 0.7070(7) 0.6216(3) 0.6762(3) 0.0178(14) Uani d . . . 1 . .
N N3 1.3072(5) 0.5127(3) 0.6583(2) 0.0195(13) Uani d . . . 1 . .
C C4 0.8038(6) 0.5779(3) 0.6820(3) 0.0223(15) Uani d . . . 1 . .
H H4 0.883958 0.583365 0.665138 0.027 Uiso calc U . R 1 . .
N N4 1.3214(5) 0.8385(2) 0.6652(2) 0.0161(12) Uani d . . . 1 . .
O O4 0.4840(5) 0.4501(3) 0.8548(2) 0.0253(12) Uani d . . . 1 . .
O O5 0.6965(5) 0.3810(3) 0.4507(2) 0.0353(16) Uani d . . . 1 . .
H H5A 0.6967(9) 0.375(5) 0.420(4) 0.053 Uiso calc U . DR 1 . .
C C58 0.2418(18) 0.3487(9) 0.3123(9) 0.124(7) Uani d . . . 1 . .
H H58A 0.232225 0.38995 0.302879 0.186 Uiso calc U . R 1 . .
H H58B 0.189762 0.339695 0.344488 0.186 Uiso calc U . R 1 . .
H H58C 0.214486 0.324693 0.281223 0.186 Uiso calc U . R 1 . .
C C5 0.7804(7) 0.5280(3) 0.7123(3) 0.0244(16) Uani d . . . 1 . .
H H5 0.8466 0.500246 0.715835 0.029 Uiso calc U . R 1 . .
C C6 0.7382(7) 0.6801(3) 0.6494(3) 0.0184(14) Uani d . . . 1 . .
O O6 0.9086(5) 0.3932(3) 0.4364(2) 0.0374(16) Uani d . . . 1 . .
C C7 0.7173(6) 0.7311(3) 0.6881(3) 0.0174(14) Uani d . . . 1 . .
O O7 1.1144(4) 0.4138(2) 0.68501(19) 0.0204(10) Uani d . . . 1 . .
O O8 1.2047(4) 0.3884(2) 0.6051(2) 0.0221(11) Uani d . . . 1 . .
C C8 0.5954(7) 0.7538(3) 0.7012(3) 0.0239(16) Uani d . . . 1 . .
H H8 0.52197 0.737849 0.684434 0.029 Uiso calc U . R 1 . .
C C9 0.5838(7) 0.7997(4) 0.7390(3) 0.0242(16) Uani d . . . 1 . .
H H9 0.50127 0.813036 0.748069 0.029 Uiso calc U . R 1 . .
O O9 0.2687(5) 0.5606(3) 1.0043(2) 0.0344(15) Uani d . . . 1 . .
H H9A 0.2642(12) 0.577(5) 1.034(5) 0.052 Uiso calc U . R 1 . .
C C00I 1.1049(6) 0.3990(3) 0.6350(3) 0.0155(14) Uani d . . . 1 . .
C C00V 0.6272(6) 0.3955(3) 0.6628(3) 0.0156(14) Uani d . . . 1 . .
O O10 0.0555(5) 0.5539(3) 1.0137(2) 0.0345(15) Uani d . . . 1 . .
C C10 0.8031(8) 0.8036(4) 0.7512(4) 0.040(2) Uani d . . . 1 . .
H H10 0.875343 0.820204 0.768315 0.048 Uiso calc U . R 1 . .
C C11 0.8211(8) 0.7569(4) 0.7143(4) 0.038(2) Uani d . . . 1 . .
H H11 0.904074 0.742899 0.707193 0.045 Uiso calc U . R 1 . .
O O11 -0.2009(4) 0.4829(2) 0.8515(2) 0.0226(11) Uani d . . . 1 . .
C C13 0.8544(8) 0.7427(3) 0.5794(3) 0.0196(14) Uani d . . . 1 . .
O O13 0.6794(7) 0.3931(3) 0.3387(2) 0.0396(15) Uani d . . D 1 . .
H H12 0.7573(18) 0.4113(11) 0.338(4) 0.24(12) Uiso d . . D 1 . .
H H7 0.614(3) 0.419(2) 0.346(4) 1.3(10) Uiso d . . D 1 . .
C C12 0.8015(6) 0.6852(3) 0.6004(3) 0.0176(14) Uani d . . . 1 . .
O O12 -0.1083(4) 0.4226(2) 0.7905(2) 0.0199(10) Uani d . . . 1 . .
C C14 0.7836(7) 0.7955(3) 0.5776(3) 0.0221(15) Uani d . . . 1 . .
H H14 0.698217 0.796253 0.589719 0.027 Uiso calc U . R 1 . .
O O14 0.8973(8) 0.3266(5) 0.3336(3) 0.065(2) Uani d . . D 1 . .
H H6 0.928(5) 0.356(3) 0.356(4) 0.06(4) Uiso d . . D 1 . .
C C16 0.9676(8) 0.8463(3) 0.5378(3) 0.0237(16) Uani d . . . 1 . .
H H16 1.005459 0.881115 0.524778 0.028 Uiso calc U . R 1 . .
C C15 0.8413(9) 0.8468(3) 0.5576(3) 0.0259(15) Uani d . . . 1 . .
H H15 0.794807 0.882152 0.557482 0.031 Uiso calc U . R 1 . .
O O15 0.4593(8) 0.3503(4) 0.2782(3) 0.065(2) Uani d . . D 1 . .
H H13 0.542(5) 0.349(5) 0.289(6) 0.14(7) Uiso d . . D 1 . .
C C17 1.0373(7) 0.7933(3) 0.5375(3) 0.0210(15) Uani d . . . 1 . .
H H17 1.120284 0.792383 0.522578 0.025 Uiso calc U . R 1 . .
O O17 0.8382(10) 0.2270(4) 0.4012(4) 0.076(3) Uani d . . . 1 . .
H H17B 0.858939 0.224924 0.363316 0.092 Uiso d U . DR 1 . .
C C18 0.9827(7) 0.7416(3) 0.5597(3) 0.0171(14) Uani d . . . 1 . .
C C19 1.0523(6) 0.6837(3) 0.5656(3) 0.0135(13) Uani d . . . 1 . .
C C24 0.7543(7) 0.5906(3) 0.5469(3) 0.0212(15) Uani d . . . 1 . .
H H24 0.668326 0.591839 0.558226 0.025 Uiso calc U . R 1 . .
C C23 0.7977(8) 0.5455(4) 0.5125(3) 0.0271(17) Uani d . . . 1 . .
H H23 0.739799 0.516877 0.499842 0.032 Uiso calc U . R 1 . .
C C22 0.9263(8) 0.5422(4) 0.4966(3) 0.0268(17) Uani d . . . 1 . .
H H22 0.954889 0.511076 0.474188 0.032 Uiso calc U . R 1 . .
C C21 1.0128(7) 0.5861(4) 0.5146(3) 0.0239(16) Uani d . . . 1 . .
H H21 1.099417 0.583931 0.50435 0.029 Uiso calc U . R 1 . .
C C20 0.9697(7) 0.6324(3) 0.5474(3) 0.0154(13) Uani d . . . 1 . .
C C25 0.8417(8) 0.6346(3) 0.5647(3) 0.0178(13) Uani d . . . 1 . .
C C26 1.1651(7) 0.6787(3) 0.5936(3) 0.0163(13) Uani d . . . 1 . .
C C27 1.2295(7) 0.7326(3) 0.6182(3) 0.0177(14) Uani d . . . 1 . .
C C28 1.1951(7) 0.7501(3) 0.6724(3) 0.0190(15) Uani d . . . 1 . .
H H28 1.140888 0.726259 0.693874 0.023 Uiso calc U . R 1 . .
C C29 1.2413(6) 0.8026(3) 0.6940(3) 0.0190(14) Uani d . . . 1 . .
H H29 1.21625 0.813725 0.729914 0.023 Uiso calc U . R 1 . .
C C30 1.3604(7) 0.8207(3) 0.6143(3) 0.0205(14) Uani d . . . 1 . .
H H30 1.417775 0.844639 0.594466 0.025 Uiso calc U . R 1 . .
C C31 1.3187(7) 0.7681(3) 0.5899(3) 0.0199(15) Uani d . . . 1 . .
H H31 1.350034 0.756563 0.555046 0.024 Uiso calc U . R 1 . .
C C32 1.2181(6) 0.6205(3) 0.6142(3) 0.0169(14) Uani d . . . 1 . .
C C33 1.3164(7) 0.5886(4) 0.5884(3) 0.0231(15) Uani d . . . 1 . .
H H33 1.354983 0.603022 0.555963 0.028 Uiso calc U . R 1 . .
C C34 1.3567(8) 0.5352(3) 0.6115(3) 0.0234(15) Uani d . . . 1 . .
H H34 1.421508 0.514104 0.593231 0.028 Uiso calc U . R 1 . .
C C35 1.2148(8) 0.5444(4) 0.6844(3) 0.0281(16) Uani d . . . 1 . .
H H35 1.180295 0.52985 0.717616 0.034 Uiso calc U . R 1 . .
C C36 1.1694(7) 0.5976(3) 0.6638(3) 0.0226(15) Uani d . . . 1 . .
H H36 1.105755 0.618281 0.683323 0.027 Uiso calc U . R 1 . .
C C37 0.7233(7) 0.3927(3) 0.5654(3) 0.0184(14) Uani d . . . 1 . .
H H37 0.640277 0.393802 0.550445 0.022 Uiso calc U . R 1 . .
C C38 0.7414(6) 0.3937(3) 0.6231(3) 0.0155(14) Uani d . . . 1 . .
C C39 0.8660(6) 0.3949(3) 0.6451(3) 0.0166(14) Uani d . . . 1 . .
H H39 0.878042 0.395856 0.683674 0.02 Uiso calc U . R 1 . .
C C40 0.9734(6) 0.3946(3) 0.6093(3) 0.0170(14) Uani d . . . 1 . .
C C41 0.9546(6) 0.3909(3) 0.5525(3) 0.0183(15) Uani d . . . 1 . .
H H41 1.025725 0.388907 0.528762 0.022 Uiso calc U . R 1 . .
C C42 0.8306(7) 0.3902(3) 0.5299(3) 0.0194(14) Uani d . . . 1 . .
C C43 0.8147(7) 0.3880(4) 0.4682(3) 0.0239(16) Uani d . . . 1 . .
C C44 0.1413(7) 0.4580(3) 0.8282(3) 0.0155(13) Uani d . . . 1 . .
H H44 0.137873 0.438469 0.793931 0.019 Uiso calc U . R 1 . .
C C45 0.2616(7) 0.4720(3) 0.8523(3) 0.0158(14) Uani d . . . 1 . .
C C47 0.1519(7) 0.5158(3) 0.9310(3) 0.0201(13) Uani d . . . 1 . .
C C46 0.3862(7) 0.4568(3) 0.8242(3) 0.0180(15) Uani d . . . 1 . .
C C48 0.0326(6) 0.5019(3) 0.9068(3) 0.0163(14) Uani d . . . 1 . .
H H48 -0.043515 0.511985 0.925237 0.02 Uiso calc U . R 1 . .
C C49 0.0271(6) 0.4734(3) 0.8557(3) 0.0169(14) Uani d . . . 1 . .
C C50 -0.1015(7) 0.4574(3) 0.8305(3) 0.0175(14) Uani d . . . 1 . .
C C51 0.1501(7) 0.5458(3) 0.9871(3) 0.0214(14) Uani d . . . 1 . .
C C52 0.2651(6) 0.5009(3) 0.9038(3) 0.0174(15) Uani d . . . 1 . .
H H52 0.344253 0.510185 0.920084 0.021 Uiso calc U . R 1 . .
C C54 0.9309(11) 0.2070(5) 0.4418(5) 0.054(3) Uani d . . . 1 . .
H H54 0.950093 0.164969 0.435238 0.065 Uiso calc U . R 1 . .
C C53 0.878(2) 0.2145(7) 0.4994(6) 0.122(8) Uani d . . . 1 . .
H H53A 0.932886 0.194556 0.525744 0.183 Uiso calc U . R 1 . .
H H53B 0.792572 0.197719 0.501076 0.183 Uiso calc U . R 1 . .
H H53C 0.873783 0.256014 0.508426 0.183 Uiso calc U . R 1 . .
C C56 0.4125(17) 0.2706(7) 0.3422(7) 0.094(5) Uani d . . . 1 . .
H H56A 0.401945 0.244931 0.310434 0.141 Uiso calc U . R 1 . .
H H56B 0.355736 0.25804 0.371781 0.141 Uiso calc U . R 1 . .
H H56C 0.500401 0.268821 0.35502 0.141 Uiso calc U . R 1 . .
C C55 1.0544(13) 0.2443(7) 0.4317(9) 0.103(6) Uani d . . . 1 . .
H H55A 1.08355 0.238577 0.393863 0.155 Uiso calc U . R 1 . .
H H55B 1.120827 0.23176 0.457228 0.155 Uiso calc U . R 1 . .
H H55C 1.035646 0.285538 0.437725 0.155 Uiso calc U . R 1 . .
C C57 0.3788(13) 0.3361(9) 0.3250(6) 0.087(5) Uani d . . . 1 . .
H H57 0.404369 0.362027 0.356088 0.104 Uiso calc U . R 1 . .
H H3 0.8145(19) 0.3174(13) 0.341(4) 1.1(7) Uiso d . . D 1 . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'
Cd Cd 0.1185 4.6533 '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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O4 Cd1 O2 . . 126.82(18) ?
O4 Cd1 O11 . 1_655 93.83(18) ?
O2 Cd1 O11 . 1_655 139.30(17) ?
O4 Cd1 N1 . . 107.4(2) ?
O2 Cd1 N1 . . 84.29(18) ?
O11 Cd1 N1 1_655 . 85.1(2) ?
O4 Cd1 N4 . 3_746 89.6(2) ?
O2 Cd1 N4 . 3_746 83.14(17) ?
O11 Cd1 N4 1_655 3_746 96.87(19) ?
N1 Cd1 N4 . 3_746 162.8(2) ?
O4 Cd1 O12 . 1_655 143.40(17) ?
O2 Cd1 O12 . 1_655 86.40(16) ?
O11 Cd1 O12 1_655 1_655 54.21(16) ?
N1 Cd1 O12 . 1_655 88.9(2) ?
N4 Cd1 O12 3_746 1_655 78.65(17) ?
O4 Cd1 C50 . 1_655 119.3(2) ?
O2 Cd1 C50 . 1_655 112.74(19) ?
O11 Cd1 C50 1_655 1_655 27.58(19) ?
N1 Cd1 C50 . 1_655 87.7(2) ?
N4 Cd1 C50 3_746 1_655 86.4(2) ?
O12 Cd1 C50 1_655 1_655 26.67(19) ?
C00V O1 Cd2 . . 122.5(4) ?
N1 C1 C2 . . 123.9(7) ?
N1 C1 H1 . . 118.0 ?
C2 C1 H1 . . 118.0 ?
C1 N1 C5 . . 116.3(6) ?
C1 N1 Cd1 . . 124.5(5) ?
C5 N1 Cd1 . . 118.9(5) ?
C1 C2 C3 . . 119.7(7) ?
C1 C2 H2 . . 120.1 ?
C3 C2 H2 . . 120.1 ?
C9 N2 C10 . . 116.2(7) ?
C9 N2 Cd2 . 3_656 121.1(5) ?
C10 N2 Cd2 . 3_656 122.2(5) ?
O1 Cd2 O3 . . 105.62(18) ?
O1 Cd2 N2 . 3_646 109.5(2) ?
O3 Cd2 N2 . 3_646 83.2(2) ?
O1 Cd2 O7 . 1_455 148.37(17) ?
O3 Cd2 O7 . 1_455 104.20(17) ?
N2 Cd2 O7 3_646 1_455 84.31(19) ?
O1 Cd2 N3 . 1_455 90.5(2) ?
O3 Cd2 N3 . 1_455 86.1(2) ?
N2 Cd2 N3 3_646 1_455 159.3(2) ?
O7 Cd2 N3 1_455 1_455 81.20(19) ?
O1 Cd2 O8 . 1_455 94.44(17) ?
O3 Cd2 O8 . 1_455 158.01(17) ?
N2 Cd2 O8 3_646 1_455 98.78(19) ?
O7 Cd2 O8 1_455 1_455 54.60(16) ?
N3 Cd2 O8 1_455 1_455 84.77(19) ?
O1 Cd2 C00I . 1_455 121.94(19) ?
O3 Cd2 C00I . 1_455 130.76(19) ?
N2 Cd2 C00I 3_646 1_455 91.9(2) ?
O7 Cd2 C00I 1_455 1_455 26.82(18) ?
N3 Cd2 C00I 1_455 1_455 81.8(2) ?
O8 Cd2 C00I 1_455 1_455 27.79(17) ?
C00V O2 Cd1 . . 133.9(4) ?
C46 O3 Cd2 . . 156.7(5) ?
C2 C3 C4 . . 116.2(7) ?
C2 C3 C6 . . 123.3(6) ?
C4 C3 C6 . . 120.1(6) ?
C34 N3 C35 . . 117.3(7) ?
C34 N3 Cd2 . 1_655 123.1(5) ?
C35 N3 Cd2 . 1_655 118.3(5) ?
C5 C4 C3 . . 120.2(6) ?
C5 C4 H4 . . 119.9 ?
C3 C4 H4 . . 119.9 ?
C30 N4 C29 . . 117.9(6) ?
C30 N4 Cd1 . 3_756 126.5(5) ?
C29 N4 Cd1 . 3_756 114.8(4) ?
C46 O4 Cd1 . . 105.5(4) ?
C43 O5 H5A . . 109.5 ?
C57 C58 H58A . . 109.5 ?
C57 C58 H58B . . 109.5 ?
H58A C58 H58B . . 109.5 ?
C57 C58 H58C . . 109.5 ?
H58A C58 H58C . . 109.5 ?
H58B C58 H58C . . 109.5 ?
N1 C5 C4 . . 123.6(7) ?
N1 C5 H5 . . 118.2 ?
C4 C5 H5 . . 118.2 ?
C12 C6 C7 . . 122.8(7) ?
C12 C6 C3 . . 123.5(6) ?
C7 C6 C3 . . 112.5(6) ?
C11 C7 C8 . . 116.7(7) ?
C11 C7 C6 . . 119.7(6) ?
C8 C7 C6 . . 123.5(6) ?
C00I O7 Cd2 . 1_655 95.3(4) ?
C00I O8 Cd2 . 1_655 88.6(4) ?
C9 C8 C7 . . 120.0(6) ?
C9 C8 H8 . . 120.0 ?
C7 C8 H8 . . 120.0 ?
N2 C9 C8 . . 123.5(7) ?
N2 C9 H9 . . 118.2 ?
C8 C9 H9 . . 118.2 ?
C51 O9 H9A . . 109.5 ?
O7 C00I O8 . . 121.5(6) ?
O7 C00I C40 . . 118.9(6) ?
O8 C00I C40 . . 119.5(6) ?
O7 C00I Cd2 . 1_655 57.9(3) ?
O8 C00I Cd2 . 1_655 63.6(3) ?
C40 C00I Cd2 . 1_655 176.2(5) ?
O2 C00V O1 . . 126.3(6) ?
O2 C00V C38 . . 119.0(6) ?
O1 C00V C38 . . 114.7(6) ?
N2 C10 C11 . . 123.1(7) ?
N2 C10 H10 . . 118.5 ?
C11 C10 H10 . . 118.5 ?
C7 C11 C10 . . 120.4(7) ?
C7 C11 H11 . . 119.8 ?
C10 C11 H11 . . 119.8 ?
C50 O11 Cd1 . 1_455 95.4(4) ?
C14 C13 C18 . . 119.9(7) ?
C14 C13 C12 . . 123.8(7) ?
C18 C13 C12 . . 116.3(6) ?
H12 O13 H7 . . 112.(2) ?
C6 C12 C25 . . 124.7(6) ?
C6 C12 C13 . . 123.1(6) ?
C25 C12 C13 . . 111.7(6) ?
C50 O12 Cd1 . 1_455 87.5(4) ?
C15 C14 C13 . . 119.7(7) ?
C15 C14 H14 . . 120.2 ?
C13 C14 H14 . . 120.2 ?
H6 O14 H3 . . 112.(2) ?
C15 C16 C17 . . 119.7(7) ?
C15 C16 H16 . . 120.2 ?
C17 C16 H16 . . 120.2 ?
C14 C15 C16 . . 121.0(7) ?
C14 C15 H15 . . 119.5 ?
C16 C15 H15 . . 119.5 ?
C57 O15 H13 . . 109.(10) ?
C16 C17 C18 . . 120.2(7) ?
C16 C17 H17 . . 119.9 ?
C18 C17 H17 . . 119.9 ?
C54 O17 H17B . . 119.1 ?
C17 C18 C13 . . 119.4(7) ?
C17 C18 C19 . . 124.6(7) ?
C13 C18 C19 . . 115.9(6) ?
C26 C19 C18 . . 122.4(6) ?
C26 C19 C20 . . 124.9(6) ?
C18 C19 C20 . . 111.6(6) ?
C23 C24 C25 . . 119.3(7) ?
C23 C24 H24 . . 120.4 ?
C25 C24 H24 . . 120.4 ?
C24 C23 C22 . . 120.9(7) ?
C24 C23 H23 . . 119.5 ?
C22 C23 H23 . . 119.5 ?
C23 C22 C21 . . 119.5(7) ?
C23 C22 H22 . . 120.2 ?
C21 C22 H22 . . 120.2 ?
C20 C21 C22 . . 120.1(7) ?
C20 C21 H21 . . 120.0 ?
C22 C21 H21 . . 120.0 ?
C21 C20 C25 . . 120.3(6) ?
C21 C20 C19 . . 124.2(6) ?
C25 C20 C19 . . 115.5(6) ?
C20 C25 C24 . . 119.8(6) ?
C20 C25 C12 . . 117.8(6) ?
C24 C25 C12 . . 122.3(7) ?
C19 C26 C32 . . 123.4(6) ?
C19 C26 C27 . . 120.6(6) ?
C32 C26 C27 . . 114.5(6) ?
C31 C27 C28 . . 117.1(7) ?
C31 C27 C26 . . 124.5(6) ?
C28 C27 C26 . . 118.4(6) ?
C29 C28 C27 . . 120.0(7) ?
C29 C28 H28 . . 120.0 ?
C27 C28 H28 . . 120.0 ?
N4 C29 C28 . . 122.6(6) ?
N4 C29 H29 . . 118.7 ?
C28 C29 H29 . . 118.7 ?
N4 C30 C31 . . 122.7(7) ?
N4 C30 H30 . . 118.6 ?
C31 C30 H30 . . 118.6 ?
C30 C31 C27 . . 119.4(6) ?
C30 C31 H31 . . 120.3 ?
C27 C31 H31 . . 120.3 ?
C36 C32 C33 . . 116.9(7) ?
C36 C32 C26 . . 118.0(6) ?
C33 C32 C26 . . 125.0(6) ?
C34 C33 C32 . . 119.5(7) ?
C34 C33 H33 . . 120.2 ?
C32 C33 H33 . . 120.2 ?
N3 C34 C33 . . 123.3(7) ?
N3 C34 H34 . . 118.4 ?
C33 C34 H34 . . 118.4 ?
N3 C35 C36 . . 122.7(7) ?
N3 C35 H35 . . 118.7 ?
C36 C35 H35 . . 118.7 ?
C35 C36 C32 . . 120.2(7) ?
C35 C36 H36 . . 119.9 ?
C32 C36 H36 . . 119.9 ?
C38 C37 C42 . . 119.6(6) ?
C38 C37 H37 . . 120.2 ?
C42 C37 H37 . . 120.2 ?
C37 C38 C39 . . 119.9(6) ?
C37 C38 C00V . . 121.0(6) ?
C39 C38 C00V . . 119.1(6) ?
C38 C39 C40 . . 120.4(6) ?
C38 C39 H39 . . 119.8 ?
C40 C39 H39 . . 119.8 ?
C41 C40 C39 . . 119.3(6) ?
C41 C40 C00I . . 122.6(6) ?
C39 C40 C00I . . 118.1(6) ?
C40 C41 C42 . . 121.0(6) ?
C40 C41 H41 . . 119.5 ?
C42 C41 H41 . . 119.5 ?
C41 C42 C37 . . 119.8(6) ?
C41 C42 C43 . . 119.2(6) ?
C37 C42 C43 . . 121.0(6) ?
O6 C43 O5 . . 123.5(7) ?
O6 C43 C42 . . 121.2(7) ?
O5 C43 C42 . . 115.2(6) ?
C49 C44 C45 . . 120.2(6) ?
C49 C44 H44 . . 119.9 ?
C45 C44 H44 . . 119.9 ?
C52 C45 C44 . . 119.2(6) ?
C52 C45 C46 . . 118.8(6) ?
C44 C45 C46 . . 122.0(6) ?
C52 C47 C48 . . 120.0(6) ?
C52 C47 C51 . . 122.7(7) ?
C48 C47 C51 . . 117.3(7) ?
O3 C46 O4 . . 122.1(7) ?
O3 C46 C45 . . 120.5(6) ?
O4 C46 C45 . . 117.5(6) ?
C49 C48 C47 . . 120.4(6) ?
C49 C48 H48 . . 119.8 ?
C47 C48 H48 . . 119.8 ?
C48 C49 C44 . . 119.7(6) ?
C48 C49 C50 . . 120.1(6) ?
C44 C49 C50 . . 120.2(6) ?
O12 C50 O11 . . 122.8(6) ?
O12 C50 C49 . . 120.7(6) ?
O11 C50 C49 . . 116.5(6) ?
O12 C50 Cd1 . 1_455 65.8(4) ?
O11 C50 Cd1 . 1_455 57.0(3) ?
C49 C50 Cd1 . 1_455 173.3(5) ?
O10 C51 O9 . . 123.8(6) ?
O10 C51 C47 . . 124.0(7) ?
O9 C51 C47 . . 112.1(6) ?
C47 C52 C45 . . 120.5(6) ?
C47 C52 H52 . . 119.7 ?
C45 C52 H52 . . 119.7 ?
O17 C54 C53 . . 110.0(12) ?
O17 C54 C55 . . 106.1(11) ?
C53 C54 C55 . . 112.8(14) ?
O17 C54 H54 . . 109.3 ?
C53 C54 H54 . . 109.3 ?
C55 C54 H54 . . 109.3 ?
C54 C53 H53A . . 109.5 ?
C54 C53 H53B . . 109.5 ?
H53A C53 H53B . . 109.5 ?
C54 C53 H53C . . 109.5 ?
H53A C53 H53C . . 109.5 ?
H53B C53 H53C . . 109.5 ?
C57 C56 H56A . . 109.5 ?
C57 C56 H56B . . 109.5 ?
H56A C56 H56B . . 109.5 ?
C57 C56 H56C . . 109.5 ?
H56A C56 H56C . . 109.5 ?
H56B C56 H56C . . 109.5 ?
C54 C55 H55A . . 109.5 ?
C54 C55 H55B . . 109.5 ?
H55A C55 H55B . . 109.5 ?
C54 C55 H55C . . 109.5 ?
H55A C55 H55C . . 109.5 ?
H55B C55 H55C . . 109.5 ?
O15 C57 C58 . . 110.8(13) ?
O15 C57 C56 . . 106.6(13) ?
C58 C57 C56 . . 116.6(15) ?
O15 C57 H57 . . 107.5 ?
C58 C57 H57 . . 107.5 ?
C56 C57 H57 . . 107.5 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cd1 O4 . 2.257(5) ?
Cd1 O2 . 2.310(4) ?
Cd1 O11 1_655 2.319(5) ?
Cd1 N1 . 2.320(6) ?
Cd1 N4 3_746 2.361(6) ?
Cd1 O12 1_655 2.514(4) ?
Cd1 C50 1_655 2.752(7) ?
O1 C00V . 1.278(8) ?
O1 Cd2 . 2.168(4) ?
C1 N1 . 1.338(10) ?
C1 C2 . 1.380(11) ?
C1 H1 . 0.93 ?
N1 C5 . 1.350(10) ?
C2 C3 . 1.387(10) ?
C2 H2 . 0.93 ?
N2 C9 . 1.341(10) ?
N2 C10 . 1.355(10) ?
N2 Cd2 3_656 2.305(6) ?
Cd2 O3 . 2.278(5) ?
Cd2 O7 1_455 2.332(4) ?
Cd2 N3 1_455 2.362(6) ?
Cd2 O8 1_455 2.457(5) ?
Cd2 C00I 1_455 2.742(7) ?
O2 C00V . 1.235(8) ?
O3 C46 . 1.251(9) ?
C3 C4 . 1.409(10) ?
C3 C6 . 1.498(10) ?
N3 C34 . 1.329(9) ?
N3 C35 . 1.346(10) ?
C4 C5 . 1.358(10) ?
C4 H4 . 0.93 ?
N4 C30 . 1.341(9) ?
N4 C29 . 1.346(9) ?
O4 C46 . 1.257(8) ?
O5 C43 . 1.302(9) ?
O5 H5A . 0.74(10) ?
C58 C57 . 1.48(2) ?
C58 H58A . 0.96 ?
C58 H58B . 0.96 ?
C58 H58C . 0.96 ?
C5 H5 . 0.93 ?
C6 C12 . 1.344(10) ?
C6 C7 . 1.489(10) ?
O6 C43 . 1.237(9) ?
C7 C11 . 1.371(11) ?
C7 C8 . 1.396(9) ?
O7 C00I . 1.242(8) ?
O8 C00I . 1.278(8) ?
C8 C9 . 1.378(11) ?
C8 H8 . 0.93 ?
C9 H9 . 0.93 ?
O9 C51 . 1.336(9) ?
O9 H9A . 0.79(11) ?
C00I C40 . 1.495(9) ?
C00V C38 . 1.515(9) ?
O10 C51 . 1.181(9) ?
C10 C11 . 1.384(11) ?
C10 H10 . 0.93 ?
C11 H11 . 0.93 ?
O11 C50 . 1.280(9) ?
C13 C14 . 1.397(10) ?
C13 C18 . 1.409(10) ?
C13 C12 . 1.491(10) ?
O13 H12 . 0.905(14) ?
O13 H7 . 0.903(14) ?
C12 C25 . 1.482(9) ?
O12 C50 . 1.236(9) ?
C14 C15 . 1.383(11) ?
C14 H14 . 0.93 ?
O14 H6 . 0.905(14) ?
O14 H3 . 0.900(14) ?
C16 C15 . 1.389(12) ?
C16 C17 . 1.393(11) ?
C16 H16 . 0.93 ?
C15 H15 . 0.93 ?
O15 C57 . 1.429(15) ?
O15 H13 . 0.901(14) ?
C17 C18 . 1.398(10) ?
C17 H17 . 0.93 ?
O17 C54 . 1.435(14) ?
O17 H17B . 0.93 ?
C18 C19 . 1.496(10) ?
C19 C26 . 1.349(10) ?
C19 C20 . 1.499(9) ?
C24 C23 . 1.381(11) ?
C24 C25 . 1.407(10) ?
C24 H24 . 0.93 ?
C23 C22 . 1.384(11) ?
C23 H23 . 0.93 ?
C22 C21 . 1.400(11) ?
C22 H22 . 0.93 ?
C21 C20 . 1.379(10) ?
C21 H21 . 0.93 ?
C20 C25 . 1.387(10) ?
C26 C32 . 1.502(9) ?
C26 C27 . 1.505(9) ?
C27 C31 . 1.394(10) ?
C27 C28 . 1.397(10) ?
C28 C29 . 1.374(10) ?
C28 H28 . 0.93 ?
C29 H29 . 0.93 ?
C30 C31 . 1.388(10) ?
C30 H30 . 0.93 ?
C31 H31 . 0.93 ?
C32 C36 . 1.386(10) ?
C32 C33 . 1.387(10) ?
C33 C34 . 1.385(10) ?
C33 H33 . 0.93 ?
C34 H34 . 0.93 ?
C35 C36 . 1.376(10) ?
C35 H35 . 0.93 ?
C36 H36 . 0.93 ?
C37 C38 . 1.390(10) ?
C37 C42 . 1.397(10) ?
C37 H37 . 0.93 ?
C38 C39 . 1.392(9) ?
C39 C40 . 1.400(9) ?
C39 H39 . 0.93 ?
C40 C41 . 1.372(10) ?
C41 C42 . 1.391(10) ?
C41 H41 . 0.93 ?
C42 C43 . 1.482(9) ?
C44 C49 . 1.393(10) ?
C44 C45 . 1.406(9) ?
C44 H44 . 0.93 ?
C45 C52 . 1.392(10) ?
C45 C46 . 1.492(10) ?
C47 C52 . 1.380(10) ?
C47 C48 . 1.398(10) ?
C47 C51 . 1.498(9) ?
C48 C49 . 1.380(10) ?
C48 H48 . 0.93 ?
C49 C50 . 1.504(9) ?
C52 H52 . 0.93 ?
C54 C53 . 1.489(19) ?
C54 C55 . 1.547(17) ?
C54 H54 . 0.98 ?
C53 H53A . 0.96 ?
C53 H53B . 0.96 ?
C53 H53C . 0.96 ?
C56 C57 . 1.57(2) ?
C56 H56A . 0.96 ?
C56 H56B . 0.96 ?
C56 H56C . 0.96 ?
C55 H55A . 0.96 ?
C55 H55B . 0.96 ?
C55 H55C . 0.96 ?
C57 H57 . 0.98 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
C1 H1 O3 . 0.93 2.52 3.191(9) 128.8 ?
O5 H5A O13 . 0.74 1.99 2.691(8) 158.0 ?
C5 H5 O12 1_655 0.93 2.54 3.229(9) 131.3 ?
C9 H9 O2 3_656 0.93 2.35 3.203(9) 153.0 ?
O9 H9A O8 2_665 0.79 1.9 2.677(7) 166.7 ?
C10 H10 O7 3_756 0.93 2.39 3.033(10) 126.5 ?
O14 H6 O6 . 0.905(14) 2.11(7) 2.878(10) 142.(10) ?
O15 H13 O13 . 0.901(14) 2.09(4) 2.862(10) 143.(5) ?
O17 H17B N2 2_664 0.93 2.68 3.505(11) 147.7 ?
C29 H29 O2 3_756 0.93 2.51 3.092(8) 120.5 ?
C34 H34 O10 2_664 0.93 2.45 3.207(10) 138.7 ?
C36 H36 O15 2_665 0.93 2.47 3.254(11) 142.7 ?
C54 H54 O1 4_556 0.98 2.57 3.406(13) 143.5 ?
O14 H3 O13 . 0.900(14) 2.20(2) 2.708(10) 114.9(14) ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C2 C1 N1 C5 . . . . -1.6(11) ?
C2 C1 N1 Cd1 . . . . 172.4(6) ?
N1 C1 C2 C3 . . . . 0.8(12) ?
C1 C2 C3 C4 . . . . 0.9(11) ?
C1 C2 C3 C6 . . . . -172.3(7) ?
C2 C3 C4 C5 . . . . -1.6(10) ?
C6 C3 C4 C5 . . . . 171.8(7) ?
C1 N1 C5 C4 . . . . 0.8(11) ?
Cd1 N1 C5 C4 . . . . -173.5(6) ?
C3 C4 C5 N1 . . . . 0.8(11) ?
C2 C3 C6 C12 . . . . -138.3(8) ?
C4 C3 C6 C12 . . . . 48.8(10) ?
C2 C3 C6 C7 . . . . 54.0(9) ?
C4 C3 C6 C7 . . . . -119.0(7) ?
C12 C6 C7 C11 . . . . -66.6(10) ?
C3 C6 C7 C11 . . . . 101.3(8) ?
C12 C6 C7 C8 . . . . 115.7(9) ?
C3 C6 C7 C8 . . . . -76.4(9) ?
C11 C7 C8 C9 . . . . -0.2(12) ?
C6 C7 C8 C9 . . . . 177.5(7) ?
C10 N2 C9 C8 . . . . -3.1(12) ?
Cd2 N2 C9 C8 3_656 . . . 168.8(6) ?
C7 C8 C9 N2 . . . . 2.3(13) ?
Cd2 O7 C00I O8 1_655 . . . 1.3(7) ?
Cd2 O7 C00I C40 1_655 . . . -177.5(6) ?
Cd2 O8 C00I O7 1_655 . . . -1.2(7) ?
Cd2 O8 C00I C40 1_655 . . . 177.6(6) ?
Cd1 O2 C00V O1 . . . . -75.0(10) ?
Cd1 O2 C00V C38 . . . . 107.8(7) ?
Cd2 O1 C00V O2 . . . . 0.4(11) ?
Cd2 O1 C00V C38 . . . . 177.8(4) ?
C9 N2 C10 C11 . . . . 1.9(14) ?
Cd2 N2 C10 C11 3_656 . . . -169.8(8) ?
C8 C7 C11 C10 . . . . -0.9(13) ?
C6 C7 C11 C10 . . . . -178.7(8) ?
N2 C10 C11 C7 . . . . 0.0(16) ?
C7 C6 C12 C25 . . . . 170.4(7) ?
C3 C6 C12 C25 . . . . 3.9(11) ?
C7 C6 C12 C13 . . . . -1.4(11) ?
C3 C6 C12 C13 . . . . -167.9(6) ?
C14 C13 C12 C6 . . . . -48.8(10) ?
C18 C13 C12 C6 . . . . 132.4(7) ?
C14 C13 C12 C25 . . . . 138.4(7) ?
C18 C13 C12 C25 . . . . -40.4(8) ?
C18 C13 C14 C15 . . . . -1.6(11) ?
C12 C13 C14 C15 . . . . 179.6(7) ?
C13 C14 C15 C16 . . . . 1.9(11) ?
C17 C16 C15 C14 . . . . 0.5(11) ?
C15 C16 C17 C18 . . . . -3.2(11) ?
C16 C17 C18 C13 . . . . 3.4(10) ?
C16 C17 C18 C19 . . . . -175.0(7) ?
C14 C13 C18 C17 . . . . -1.1(10) ?
C12 C13 C18 C17 . . . . 177.8(6) ?
C14 C13 C18 C19 . . . . 177.5(6) ?
C12 C13 C18 C19 . . . . -3.6(9) ?
C17 C18 C19 C26 . . . . 55.2(10) ?
C13 C18 C19 C26 . . . . -123.2(7) ?
C17 C18 C19 C20 . . . . -136.2(7) ?
C13 C18 C19 C20 . . . . 45.3(8) ?
C25 C24 C23 C22 . . . . 1.7(12) ?
C24 C23 C22 C21 . . . . -1.6(13) ?
C23 C22 C21 C20 . . . . -0.6(13) ?
C22 C21 C20 C25 . . . . 2.6(11) ?
C22 C21 C20 C19 . . . . -175.8(7) ?
C26 C19 C20 C21 . . . . -55.7(10) ?
C18 C19 C20 C21 . . . . 136.1(7) ?
C26 C19 C20 C25 . . . . 125.9(7) ?
C18 C19 C20 C25 . . . . -42.4(8) ?
C21 C20 C25 C24 . . . . -2.5(10) ?
C19 C20 C25 C24 . . . . 176.1(6) ?
C21 C20 C25 C12 . . . . 179.4(6) ?
C19 C20 C25 C12 . . . . -2.1(9) ?
C23 C24 C25 C20 . . . . 0.3(10) ?
C23 C24 C25 C12 . . . . 178.3(7) ?
C6 C12 C25 C20 . . . . -128.7(7) ?
C13 C12 C25 C20 . . . . 43.9(8) ?
C6 C12 C25 C24 . . . . 53.2(10) ?
C13 C12 C25 C24 . . . . -134.2(7) ?
C18 C19 C26 C32 . . . . 162.3(6) ?
C20 C19 C26 C32 . . . . -4.7(10) ?
C18 C19 C26 C27 . . . . -2.8(10) ?
C20 C19 C26 C27 . . . . -169.8(6) ?
C19 C26 C27 C31 . . . . -89.7(9) ?
C32 C26 C27 C31 . . . . 103.9(8) ?
C19 C26 C27 C28 . . . . 87.9(8) ?
C32 C26 C27 C28 . . . . -78.4(8) ?
C31 C27 C28 C29 . . . . 4.8(10) ?
C26 C27 C28 C29 . . . . -173.1(6) ?
C30 N4 C29 C28 . . . . -2.5(10) ?
Cd1 N4 C29 C28 3_756 . . . 167.8(5) ?
C27 C28 C29 N4 . . . . -0.9(10) ?
C29 N4 C30 C31 . . . . 1.9(10) ?
Cd1 N4 C30 C31 3_756 . . . -167.2(5) ?
N4 C30 C31 C27 . . . . 2.1(11) ?
C28 C27 C31 C30 . . . . -5.3(10) ?
C26 C27 C31 C30 . . . . 172.4(6) ?
C19 C26 C32 C36 . . . . -80.7(9) ?
C27 C26 C32 C36 . . . . 85.2(8) ?
C19 C26 C32 C33 . . . . 101.9(9) ?
C27 C26 C32 C33 . . . . -92.2(8) ?
C36 C32 C33 C34 . . . . 2.9(10) ?
C26 C32 C33 C34 . . . . -179.8(7) ?
C35 N3 C34 C33 . . . . -0.9(11) ?
Cd2 N3 C34 C33 1_655 . . . 165.6(6) ?
C32 C33 C34 N3 . . . . -1.2(11) ?
C34 N3 C35 C36 . . . . 1.3(11) ?
Cd2 N3 C35 C36 1_655 . . . -165.9(6) ?
N3 C35 C36 C32 . . . . 0.4(12) ?
C33 C32 C36 C35 . . . . -2.5(11) ?
C26 C32 C36 C35 . . . . 179.9(7) ?
C42 C37 C38 C39 . . . . 3.0(11) ?
C42 C37 C38 C00V . . . . -179.1(7) ?
O2 C00V C38 C37 . . . . 161.9(7) ?
O1 C00V C38 C37 . . . . -15.7(10) ?
O2 C00V C38 C39 . . . . -20.2(10) ?
O1 C00V C38 C39 . . . . 162.2(7) ?
C37 C38 C39 C40 . . . . -0.6(11) ?
C00V C38 C39 C40 . . . . -178.6(7) ?
C38 C39 C40 C41 . . . . -2.3(11) ?
C38 C39 C40 C00I . . . . 177.0(7) ?
O7 C00I C40 C41 . . . . 165.9(7) ?
O8 C00I C40 C41 . . . . -13.0(11) ?
O7 C00I C40 C39 . . . . -13.4(10) ?
O8 C00I C40 C39 . . . . 167.8(7) ?
C39 C40 C41 C42 . . . . 2.9(12) ?
C00I C40 C41 C42 . . . . -176.4(7) ?
C40 C41 C42 C37 . . . . -0.5(11) ?
C40 C41 C42 C43 . . . . 178.2(7) ?
C38 C37 C42 C41 . . . . -2.4(11) ?
C38 C37 C42 C43 . . . . 178.9(7) ?
C41 C42 C43 O6 . . . . -7.7(12) ?
C37 C42 C43 O6 . . . . 171.0(8) ?
C41 C42 C43 O5 . . . . 172.9(8) ?
C37 C42 C43 O5 . . . . -8.4(11) ?
C49 C44 C45 C52 . . . . 0.5(10) ?
C49 C44 C45 C46 . . . . -179.6(7) ?
Cd2 O3 C46 O4 . . . . 122.0(12) ?
Cd2 O3 C46 C45 . . . . -58.3(17) ?
Cd1 O4 C46 O3 . . . . 3.4(9) ?
Cd1 O4 C46 C45 . . . . -176.4(5) ?
C52 C45 C46 O3 . . . . -154.2(7) ?
C44 C45 C46 O3 . . . . 25.9(11) ?
C52 C45 C46 O4 . . . . 25.6(11) ?
C44 C45 C46 O4 . . . . -154.3(7) ?
C52 C47 C48 C49 . . . . -0.1(10) ?
C51 C47 C48 C49 . . . . -178.9(7) ?
C47 C48 C49 C44 . . . . 0.3(11) ?
C47 C48 C49 C50 . . . . 178.7(7) ?
C45 C44 C49 C48 . . . . -0.6(10) ?
C45 C44 C49 C50 . . . . -178.9(7) ?
Cd1 O12 C50 O11 1_455 . . . -3.9(7) ?
Cd1 O12 C50 C49 1_455 . . . 178.2(6) ?
Cd1 O11 C50 O12 1_455 . . . 4.3(8) ?
Cd1 O11 C50 C49 1_455 . . . -177.8(5) ?
C48 C49 C50 O12 . . . . -166.6(7) ?
C44 C49 C50 O12 . . . . 11.7(11) ?
C48 C49 C50 O11 . . . . 15.4(10) ?
C44 C49 C50 O11 . . . . -166.3(7) ?
C52 C47 C51 O10 . . . . -172.4(8) ?
C48 C47 C51 O10 . . . . 6.4(11) ?
C52 C47 C51 O9 . . . . 5.6(10) ?
C48 C47 C51 O9 . . . . -175.6(7) ?
C48 C47 C52 C45 . . . . 0.0(11) ?
C51 C47 C52 C45 . . . . 178.8(7) ?
C44 C45 C52 C47 . . . . -0.2(11) ?
C46 C45 C52 C47 . . . . 179.9(7) ?
