#------------------------------------------------------------------------------
#$Date: 2024-07-05 19:07:39 +0300 (Fri, 05 Jul 2024) $
#$Revision: 293029 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/59/7715964.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_7715964
loop_
_publ_author_name
'Dunatov, Marko'
'Zhao, Zhibo'
'Žilić, Dijana'
'Androš Dubraja, Lidija'
_publ_section_title
;
 A homochiral tartrate-bridged dinuclear chromium(III) complex anion with
 a resonance-assisted hydrogen bond for proton conduction.
;
_journal_issue                   22
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9315
_journal_page_last               9322
_journal_paper_doi               10.1039/d4dt00783b
_journal_volume                  53
_journal_year                    2024
_chemical_absolute_configuration syn
_chemical_formula_moiety         '(C56  H21  Cr2  N4  O24), 9(H2O), (Na)'
_chemical_formula_sum            'C28 H39 Cr2 N4 Na O21'
_chemical_formula_weight         894.62
_chemical_name_common            'sodium L-tartrate-bipyridine-chromium(III)'
_chemical_name_systematic        'sodium L-tartrate-bipyridine-chromium(III)'
_space_group_crystal_system      monoclinic
_space_group_IT_number           3
_space_group_name_Hall           'P 2y'
_space_group_name_H-M_alt        'P 1 2 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2024-05-05 deposited with the CCDC.	2024-05-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 110.661(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.0907(6)
_cell_length_b                   8.6541(2)
_cell_length_c                   22.8011(5)
_cell_measurement_reflns_used    11909
_cell_measurement_temperature    103(2)
_cell_measurement_theta_max      76.7440
_cell_measurement_theta_min      3.4900
_cell_volume                     3894.02(18)
_computing_cell_refinement       'CrysAlisPro 1.171.42.54a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.54a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.54a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Mercury (2020)'
_computing_publication_material  'PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SIR-2019 (Burla, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0807
_diffrn_reflns_av_unetI/netI     0.0873
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            35728
_diffrn_reflns_point_group_measured_fraction_full 0.936
_diffrn_reflns_point_group_measured_fraction_max 0.888
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         79.644
_diffrn_reflns_theta_min         3.547
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    5.481
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.50695
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.101a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.526
_exptl_crystal_description       stick
_exptl_crystal_F_000             1848
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.010
_refine_diff_density_max         0.544
_refine_diff_density_min         -0.856
_refine_diff_density_rms         0.067
_refine_ls_abs_structure_details
;
 Flack x determined using 4197 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.011(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     837
_refine_ls_number_reflns         15014
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.0671
_refine_ls_R_factor_gt           0.0572
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0535P)²+2.8688P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1441
_refine_ls_wR_factor_ref         0.1501
_reflns_Friedel_coverage         0.695
_reflns_Friedel_fraction_full    0.862
_reflns_Friedel_fraction_max     0.781
_reflns_number_gt                12819
_reflns_number_total             15014
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt00783b2.cif
_cod_data_source_block           shelx_CCDC1
_cod_depositor_comments
'Adding full bibliography for 7715963--7715965.cif.'
_cod_original_sg_symbol_H-M      'P 2'
_cod_database_code               7715964
_shelx_shelxl_version_number     2017/1
_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.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.265
_oxdiff_exptl_absorpt_empirical_full_max 4.460
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.3442(3) -0.0966(8) 0.2488(3) 0.0390(14) Uani 1 1 d . . . . .
H1 H 0.349784 -0.124283 0.210584 0.047 Uiso 1 1 calc R U . . .
C2 C 0.3868(3) -0.1588(8) 0.3039(3) 0.0362(13) Uani 1 1 d . . . . .
H2 H 0.422184 -0.226974 0.304000 0.043 Uiso 1 1 calc R U . . .
C3 C 0.3778(3) -0.1213(8) 0.3590(3) 0.0364(13) Uani 1 1 d . . . . .
H3 H 0.406951 -0.163377 0.397613 0.044 Uiso 1 1 calc R U . . .
C4 C 0.3265(3) -0.0228(8) 0.3580(3) 0.0374(14) Uani 1 1 d . . . . .
H4 H 0.319658 0.004694 0.395630 0.045 Uiso 1 1 calc R U . . .
C5 C 0.2854(3) 0.0349(8) 0.3016(2) 0.0340(13) Uani 1 1 d . . . . .
C6 C 0.2283(3) 0.1459(7) 0.2944(2) 0.0292(11) Uani 1 1 d . . . . .
C7 C 0.2059(3) 0.1874(9) 0.3422(3) 0.0431(15) Uani 1 1 d . . . . .
H7 H 0.228191 0.148561 0.383315 0.052 Uiso 1 1 calc R U . . .
C8 C 0.1512(3) 0.2851(9) 0.3302(3) 0.0420(15) Uani 1 1 d . . . . .
H8 H 0.135730 0.314543 0.362996 0.050 Uiso 1 1 calc R U . . .
C9 C 0.1188(4) 0.3405(9) 0.2693(3) 0.0441(15) Uani 1 1 d . . . . .
H9 H 0.080654 0.406937 0.259603 0.053 Uiso 1 1 calc R U . . .
C10 C 0.1440(3) 0.2958(8) 0.2240(3) 0.0374(13) Uani 1 1 d . . . . .
H10 H 0.123247 0.335536 0.182760 0.045 Uiso 1 1 calc R U . . .
C11 C 0.3423(3) 0.3271(10) -0.0534(3) 0.0483(17) Uani 1 1 d . . . . .
H11 H 0.351559 0.341694 -0.009912 0.058 Uiso 1 1 calc R U . . .
C12 C 0.3829(4) 0.4009(11) -0.0814(3) 0.0512(18) Uani 1 1 d . . . . .
H12 H 0.419977 0.463772 -0.057525 0.061 Uiso 1 1 calc R U . . .
C13 C 0.3678(4) 0.3802(11) -0.1452(4) 0.059(2) Uani 1 1 d . . . . .
H13 H 0.394948 0.429051 -0.165385 0.070 Uiso 1 1 calc R U . . .
C14 C 0.3146(4) 0.2907(11) -0.1792(3) 0.055(2) Uani 1 1 d . . . . .
H14 H 0.303603 0.278667 -0.223056 0.066 Uiso 1 1 calc R U . . .
C15 C 0.2762(3) 0.2163(9) -0.1481(3) 0.0429(15) Uani 1 1 d . . . . .
C16 C 0.2201(3) 0.1094(9) -0.1793(2) 0.0414(15) Uani 1 1 d . . . . .
C17 C 0.1960(4) 0.0759(10) -0.2424(3) 0.0517(19) Uani 1 1 d . . . . .
H17 H 0.215973 0.122488 -0.269431 0.062 Uiso 1 1 calc R U . . .
C18 C 0.1421(4) -0.0269(10) -0.2664(3) 0.0527(19) Uani 1 1 d . . . . .
H18 H 0.125562 -0.052694 -0.309701 0.063 Uiso 1 1 calc R U . . .
C19 C 0.1135(4) -0.0896(10) -0.2271(3) 0.0509(18) Uani 1 1 d . . . . .
H19 H 0.075514 -0.156585 -0.242852 0.061 Uiso 1 1 calc R U . . .
C20 C 0.1401(4) -0.0551(8) -0.1636(3) 0.0442(16) Uani 1 1 d . . . . .
H20 H 0.120900 -0.102095 -0.136140 0.053 Uiso 1 1 calc R U . . .
C21 C 0.4038(3) 0.3437(8) 0.4482(3) 0.0376(13) Uani 1 1 d . . . . .
H21 H 0.417851 0.313341 0.490887 0.045 Uiso 1 1 calc R U . . .
C22 C 0.4375(4) 0.2871(9) 0.4127(3) 0.0444(15) Uani 1 1 d . . . . .
H22 H 0.473823 0.216268 0.429778 0.053 Uiso 1 1 calc R U . . .
C23 C 0.4184(3) 0.3341(8) 0.3506(3) 0.0405(14) Uani 1 1 d . . . . .
H23 H 0.442751 0.299040 0.325187 0.049 Uiso 1 1 calc R U . . .
C24 C 0.3640(3) 0.4316(7) 0.3262(3) 0.0361(13) Uani 1 1 d . . . . .
H24 H 0.350296 0.464064 0.283736 0.043 Uiso 1 1 calc R U . . .
C25 C 0.3293(3) 0.4823(7) 0.3644(2) 0.0310(12) Uani 1 1 d . . . . .
C26 C 0.2716(3) 0.5871(7) 0.3435(2) 0.0303(12) Uani 1 1 d . . . . .
C27 C 0.2375(3) 0.6276(9) 0.2810(2) 0.0380(13) Uani 1 1 d . . . . .
H27 H 0.252122 0.587639 0.249057 0.046 Uiso 1 1 calc R U . . .
C28 C 0.1833(3) 0.7249(8) 0.2660(3) 0.0388(14) Uani 1 1 d . . . . .
H28 H 0.159993 0.753473 0.223594 0.047 Uiso 1 1 calc R U . . .
C29 C 0.1624(3) 0.7822(8) 0.3136(3) 0.0368(13) Uani 1 1 d . . . . .
H29 H 0.124438 0.849349 0.304104 0.044 Uiso 1 1 calc R U . . .
C30 C 0.1982(3) 0.7388(8) 0.3745(3) 0.0374(14) Uani 1 1 d . . . . .
H30 H 0.185115 0.780430 0.407113 0.045 Uiso 1 1 calc R U . . .
C31 C 0.3710(5) 0.9151(12) 0.7487(5) 0.068(2) Uani 1 1 d . . . . .
H31 H 0.376221 0.933570 0.709581 0.081 Uiso 1 1 calc R U . . .
C32 C 0.4081(6) 0.9963(15) 0.7993(6) 0.088(4) Uani 1 1 d . . . . .
H32 H 0.437326 1.076079 0.795527 0.106 Uiso 1 1 calc R U . . .
C33 C 0.4033(5) 0.9620(17) 0.8595(5) 0.090(4) Uani 1 1 d . . . . .
H33 H 0.431013 1.013680 0.896432 0.108 Uiso 1 1 calc R U . . .
C34 C 0.3577(5) 0.8534(12) 0.8616(4) 0.065(2) Uani 1 1 d . . . . .
H34 H 0.353316 0.827898 0.900484 0.078 Uiso 1 1 calc R U . . .
C35 C 0.3180(4) 0.7802(11) 0.8079(3) 0.0525(18) Uani 1 1 d . . . . .
C36 C 0.2613(4) 0.6746(10) 0.8036(3) 0.0506(18) Uani 1 1 d . . . . .
C37 C 0.2388(5) 0.6434(12) 0.8534(3) 0.060(2) Uani 1 1 d . . . . .
H37 H 0.261934 0.685211 0.893905 0.072 Uiso 1 1 calc R U . . .
C38 C 0.1842(5) 0.5536(11) 0.8429(4) 0.066(2) Uani 1 1 d . . . . .
H38 H 0.169391 0.531132 0.876848 0.079 Uiso 1 1 calc R U . . .
C39 C 0.1481(5) 0.4919(11) 0.7841(4) 0.064(2) Uani 1 1 d . . . . .
H39 H 0.108060 0.432737 0.776311 0.076 Uiso 1 1 calc R U . . .
C40 C 0.1748(4) 0.5227(11) 0.7373(3) 0.056(2) Uani 1 1 d . . . . .
H40 H 0.154081 0.476888 0.697209 0.067 Uiso 1 1 calc R U . . .
C41 C 0.1727(3) -0.1499(7) 0.1066(2) 0.0345(13) Uani 1 1 d . . . . .
C42 C 0.2358(3) -0.1320(7) 0.0883(3) 0.0335(13) Uani 1 1 d . . . . .
H42 H 0.268139 -0.215821 0.110146 0.040 Uiso 1 1 calc R U . . .
C43 C 0.2187(4) -0.1550(8) 0.0180(3) 0.0380(14) Uani 1 1 d . . . . .
H43 H 0.191915 -0.252569 0.005340 0.046 Uiso 1 1 calc R U . . .
C44 C 0.2833(4) -0.1723(7) 0.0040(3) 0.0407(15) Uani 1 1 d . . . . .
C45 C 0.2858(3) 0.4009(7) 0.1507(3) 0.0340(13) Uani 1 1 d . . . . .
C46 C 0.2183(3) 0.3831(8) 0.0951(2) 0.0328(12) Uani 1 1 d . . . . .
H46 H 0.191586 0.480670 0.090815 0.039 Uiso 1 1 calc R U . . .
C47 C 0.2345(3) 0.3593(7) 0.0350(2) 0.0329(12) Uani 1 1 d . . . . .
H47 H 0.265533 0.444870 0.033007 0.039 Uiso 1 1 calc R U . . .
C48 C 0.1696(3) 0.3737(8) -0.0235(3) 0.0350(13) Uani 1 1 d . . . . .
C49 C 0.1856(4) 0.4278(9) 0.4859(3) 0.0435(16) Uani 1 1 d . . . . .
C50 C 0.1845(3) 0.5939(9) 0.5093(3) 0.0420(15) Uani 1 1 d . . . . .
H50 H 0.148925 0.652248 0.475666 0.050 Uiso 1 1 calc R U . . .
C51 C 0.1660(4) 0.5992(10) 0.5683(3) 0.0477(17) Uani 1 1 d . . . . .
H51 H 0.121147 0.547493 0.559138 0.057 Uiso 1 1 calc R U . . .
C52 C 0.1597(4) 0.7668(10) 0.5853(3) 0.0510(18) Uani 1 1 d . . . . .
C53 C 0.4160(3) 0.7094(9) 0.5558(3) 0.0432(16) Uani 1 1 d . . . . .
C54 C 0.4099(3) 0.5710(9) 0.5946(2) 0.0410(15) Uani 1 1 d . . . . .
H54 H 0.454900 0.517977 0.611285 0.049 Uiso 1 1 calc R U . . .
C55 C 0.3918(3) 0.6290(10) 0.6495(2) 0.0428(15) Uani 1 1 d . . . . .
H55 H 0.427310 0.704670 0.673419 0.051 Uiso 1 1 calc R U . . .
C56 C 0.3905(4) 0.4968(11) 0.6945(3) 0.056(2) Uani 1 1 d . . . . .
N1 N 0.2950(2) 0.0019(6) 0.2475(2) 0.0305(10) Uani 1 1 d . . . . .
N2 N 0.1966(2) 0.1982(6) 0.2353(2) 0.0336(11) Uani 1 1 d . . . . .
N3 N 0.2906(3) 0.2361(8) -0.0861(2) 0.0430(14) Uani 1 1 d . . . . .
N4 N 0.1916(3) 0.0415(7) -0.1403(2) 0.0408(12) Uani 1 1 d . . . . .
N5 N 0.3513(3) 0.4407(6) 0.4261(2) 0.0345(11) Uani 1 1 d . . . . .
N6 N 0.2501(2) 0.6414(6) 0.38955(18) 0.0309(10) Uani 1 1 d . . . . .
N7 N 0.3262(3) 0.8072(9) 0.7527(3) 0.0543(16) Uani 1 1 d . . . . .
N8 N 0.2288(3) 0.6150(9) 0.7472(2) 0.0491(14) Uani 1 1 d . . . . .
O1 O 0.1638(2) -0.0440(5) 0.14377(18) 0.0352(9) Uani 1 1 d . . . . .
O2 O 0.1356(3) -0.2622(6) 0.0901(2) 0.0462(11) Uani 1 1 d . . . . .
O3 O 0.2685(2) 0.0111(5) 0.11033(17) 0.0340(9) Uani 1 1 d . . . . .
O4 O 0.1788(2) -0.0304(6) -0.01748(18) 0.0386(10) Uani 1 1 d . . . . .
O5 O 0.2992(2) -0.0555(6) -0.02355(18) 0.0398(10) Uani 1 1 d . . . . .
O6 O 0.3172(3) -0.2915(6) 0.0168(2) 0.0512(12) Uani 1 1 d . . . . .
O7 O 0.3026(2) 0.2830(5) 0.18680(17) 0.0342(9) Uani 1 1 d . . . . .
O8 O 0.3177(3) 0.5226(6) 0.1600(2) 0.0499(12) Uani 1 1 d . . . . .
O9 O 0.1808(2) 0.2626(5) 0.10518(17) 0.0341(9) Uani 1 1 d . . . . .
O10 O 0.2687(2) 0.2187(5) 0.03504(17) 0.0334(9) Uani 1 1 d . . . . .
O11 O 0.1616(2) 0.2717(6) -0.06531(18) 0.0377(10) Uani 1 1 d . . . . .
O12 O 0.1311(3) 0.4831(6) -0.0285(2) 0.0458(11) Uani 1 1 d . . . . .
O13 O 0.2346(2) 0.3903(6) 0.46962(19) 0.0409(10) Uani 1 1 d . . . . .
O14 O 0.1373(3) 0.3429(7) 0.4818(2) 0.0545(13) Uani 1 1 d . . . . .
O15 O 0.2478(2) 0.6656(6) 0.51859(18) 0.0397(10) Uani 1 1 d D . . . .
O16 O 0.2141(3) 0.5230(7) 0.61868(19) 0.0483(12) Uani 1 1 d . . . . .
O17 O 0.2035(3) 0.8157(7) 0.6371(2) 0.0531(13) Uani 1 1 d . . . . .
O18 O 0.1140(3) 0.8474(9) 0.5494(3) 0.0763(19) Uani 1 1 d . . . . .
O19 O 0.3712(2) 0.7191(6) 0.50012(18) 0.0391(10) Uani 1 1 d . . . . .
O20 O 0.4609(2) 0.8095(7) 0.57839(19) 0.0496(12) Uani 1 1 d . . . . .
O21 O 0.3616(2) 0.4657(6) 0.55723(18) 0.0393(10) Uani 1 1 d . . . . .
O22 O 0.3270(2) 0.7085(6) 0.62804(19) 0.0435(11) Uani 1 1 d . . . . .
O23 O 0.3407(3) 0.4991(7) 0.7139(2) 0.0533(13) Uani 1 1 d . . . . .
O24 O 0.4393(4) 0.4118(10) 0.7125(3) 0.081(2) Uani 1 1 d . . . . .
Cr1 Cr 0.23285(5) 0.12010(12) 0.16801(4) 0.0300(2) Uani 1 1 d . . . . .
Cr2 Cr 0.23098(5) 0.11087(13) -0.04729(4) 0.0345(2) Uani 1 1 d . . . . .
Cr3 Cr 0.30314(5) 0.55354(12) 0.47949(4) 0.0328(2) Uani 1 1 d . . . . .
Cr4 Cr 0.27195(6) 0.65940(14) 0.68069(4) 0.0438(3) Uani 1 1 d . . . . .
H3O H 0.264(5) 0.110(13) 0.080(4) 0.07(3) Uiso 1 1 d . . . . .
H22O H 0.286(7) 0.717(19) 0.579(3) 0.15(6) Uiso 1 1 d D . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'
Na Na 0.1353 0.1239 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr -0.1635 2.4439 '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
N1 C1 C2 121.6(6) . . ?
N1 C1 H1 119.2 . . ?
C2 C1 H1 119.2 . . ?
C1 C2 C3 119.2(6) . . ?
C1 C2 H2 120.4 . . ?
C3 C2 H2 120.4 . . ?
C4 C3 C2 119.6(5) . . ?
C4 C3 H3 120.2 . . ?
C2 C3 H3 120.2 . . ?
C5 C4 C3 118.6(6) . . ?
C5 C4 H4 120.7 . . ?
C3 C4 H4 120.7 . . ?
N1 C5 C4 122.1(6) . . ?
N1 C5 C6 114.1(4) . . ?
C4 C5 C6 123.7(5) . . ?
N2 C6 C7 120.9(6) . . ?
N2 C6 C5 114.6(5) . . ?
C7 C6 C5 124.3(5) . . ?
C8 C7 C6 120.0(6) . . ?
C8 C7 H7 120.0 . . ?
C6 C7 H7 120.0 . . ?
C7 C8 C9 119.2(6) . . ?
C7 C8 H8 120.4 . . ?
C9 C8 H8 120.4 . . ?
C10 C9 C8 117.9(7) . . ?
C10 C9 H9 121.1 . . ?
C8 C9 H9 121.1 . . ?
N2 C10 C9 123.0(6) . . ?
N2 C10 H10 118.5 . . ?
C9 C10 H10 118.5 . . ?
N3 C11 C12 121.8(6) . . ?
N3 C11 H11 119.1 . . ?
C12 C11 H11 119.1 . . ?
C13 C12 C11 118.1(7) . . ?
C13 C12 H12 120.9 . . ?
C11 C12 H12 120.9 . . ?
C14 C13 C12 120.6(7) . . ?
C14 C13 H13 119.7 . . ?
C12 C13 H13 119.7 . . ?
C13 C14 C15 118.8(7) . . ?
C13 C14 H14 120.6 . . ?
C15 C14 H14 120.6 . . ?
N3 C15 C14 120.9(7) . . ?
N3 C15 C16 115.6(6) . . ?
C14 C15 C16 123.6(6) . . ?
N4 C16 C17 120.2(7) . . ?
N4 C16 C15 114.7(5) . . ?
C17 C16 C15 125.1(6) . . ?
C16 C17 C18 119.6(7) . . ?
C16 C17 H17 120.2 . . ?
C18 C17 H17 120.2 . . ?
C19 C18 C17 119.1(6) . . ?
C19 C18 H18 120.4 . . ?
C17 C18 H18 120.4 . . ?
C18 C19 C20 119.4(8) . . ?
C18 C19 H19 120.3 . . ?
C20 C19 H19 120.3 . . ?
N4 C20 C19 121.9(7) . . ?
N4 C20 H20 119.0 . . ?
C19 C20 H20 119.0 . . ?
N5 C21 C22 123.2(6) . . ?
N5 C21 H21 118.4 . . ?
C22 C21 H21 118.4 . . ?
C21 C22 C23 118.7(6) . . ?
C21 C22 H22 120.6 . . ?
C23 C22 H22 120.6 . . ?
C24 C23 C22 119.6(6) . . ?
C24 C23 H23 120.2 . . ?
C22 C23 H23 120.2 . . ?
C23 C24 C25 119.3(6) . . ?
C23 C24 H24 120.4 . . ?
C25 C24 H24 120.4 . . ?
N5 C25 C24 120.0(6) . . ?
N5 C25 C26 116.1(5) . . ?
C24 C25 C26 123.8(5) . . ?
N6 C26 C27 120.5(5) . . ?
N6 C26 C25 115.5(4) . . ?
C27 C26 C25 124.0(5) . . ?
C28 C27 C26 119.7(6) . . ?
C28 C27 H27 120.2 . . ?
C26 C27 H27 120.2 . . ?
C27 C28 C29 119.4(5) . . ?
C27 C28 H28 120.3 . . ?
C29 C28 H28 120.3 . . ?
C30 C29 C28 118.3(6) . . ?
C30 C29 H29 120.8 . . ?
C28 C29 H29 120.8 . . ?
N6 C30 C29 122.8(6) . . ?
N6 C30 H30 118.6 . . ?
C29 C30 H30 118.6 . . ?
C32 C31 N7 120.8(9) . . ?
C32 C31 H31 119.6 . . ?
N7 C31 H31 119.6 . . ?
C31 C32 C33 119.7(12) . . ?
C31 C32 H32 120.1 . . ?
C33 C32 H32 120.1 . . ?
C34 C33 C32 117.6(9) . . ?
C34 C33 H33 121.2 . . ?
C32 C33 H33 121.2 . . ?
C33 C34 C35 120.4(9) . . ?
C33 C34 H34 119.8 . . ?
C35 C34 H34 119.8 . . ?
N7 C35 C34 121.0(9) . . ?
N7 C35 C36 114.2(7) . . ?
C34 C35 C36 124.7(7) . . ?
N8 C36 C37 120.1(8) . . ?
N8 C36 C35 115.7(6) . . ?
C37 C36 C35 124.1(7) . . ?
C38 C37 C36 118.8(8) . . ?
C38 C37 H37 120.6 . . ?
C36 C37 H37 120.6 . . ?
C37 C38 C39 122.4(7) . . ?
C37 C38 H38 118.8 . . ?
C39 C38 H38 118.8 . . ?
C38 C39 C40 115.7(9) . . ?
C38 C39 H39 122.2 . . ?
C40 C39 H39 122.2 . . ?
N8 C40 C39 122.1(8) . . ?
N8 C40 H40 118.9 . . ?
C39 C40 H40 118.9 . . ?
O2 C41 O1 122.4(6) . . ?
O2 C41 C42 121.2(6) . . ?
O1 C41 C42 116.2(5) . . ?
O3 C42 C43 113.0(5) . . ?
O3 C42 C41 110.5(5) . . ?
C43 C42 C41 111.4(5) . . ?
O3 C42 H42 107.2 . . ?
C43 C42 H42 107.2 . . ?
C41 C42 H42 107.2 . . ?
O4 C43 C44 110.4(5) . . ?
O4 C43 C42 111.7(5) . . ?
C44 C43 C42 109.7(5) . . ?
O4 C43 H43 108.3 . . ?
C44 C43 H43 108.3 . . ?
C42 C43 H43 108.3 . . ?
O6 C44 O5 122.8(7) . . ?
O6 C44 C43 121.6(6) . . ?
O5 C44 C43 115.6(6) . . ?
O8 C45 O7 124.3(5) . . ?
O8 C45 C46 121.1(6) . . ?
O7 C45 C46 114.5(5) . . ?
O9 C46 C47 111.6(5) . . ?
O9 C46 C45 110.9(5) . . ?
C47 C46 C45 108.3(5) . . ?
O9 C46 H46 108.7 . . ?
C47 C46 H46 108.7 . . ?
C45 C46 H46 108.7 . . ?
O10 C47 C46 112.9(5) . . ?
O10 C47 C48 111.5(5) . . ?
C46 C47 C48 110.5(5) . . ?
O10 C47 H47 107.2 . . ?
C46 C47 H47 107.2 . . ?
C48 C47 H47 107.2 . . ?
O12 C48 O11 124.0(5) . . ?
O12 C48 C47 120.0(6) . . ?
O11 C48 C47 115.9(6) . . ?
O14 C49 O13 124.6(7) . . ?
O14 C49 C50 118.0(7) . . ?
O13 C49 C50 117.3(6) . . ?
O15 C50 C51 112.0(5) . . ?
O15 C50 C49 109.4(5) . . ?
C51 C50 C49 112.0(6) . . ?
O15 C50 H50 107.8 . . ?
C51 C50 H50 107.8 . . ?
C49 C50 H50 107.8 . . ?
O16 C51 C52 110.1(6) . . ?
O16 C51 C50 111.8(5) . . ?
C52 C51 C50 109.0(6) . . ?
O16 C51 H51 108.6 . . ?
C52 C51 H51 108.6 . . ?
C50 C51 H51 108.6 . . ?
O18 C52 O17 124.1(8) . . ?
O18 C52 C51 119.2(8) . . ?
O17 C52 C51 116.7(7) . . ?
O20 C53 O19 123.0(7) . . ?
O20 C53 C54 120.7(5) . . ?
O19 C53 C54 116.2(6) . . ?
O21 C54 C55 112.0(5) . . ?
O21 C54 C53 110.4(4) . . ?
C55 C54 C53 108.5(6) . . ?
O21 C54 H54 108.6 . . ?
C55 C54 H54 108.6 . . ?
C53 C54 H54 108.6 . . ?
O22 C55 C54 111.1(4) . . ?
O22 C55 C56 109.9(6) . . ?
C54 C55 C56 111.8(6) . . ?
O22 C55 H55 107.9 . . ?
C54 C55 H55 107.9 . . ?
C56 C55 H55 107.9 . . ?
O24 C56 O23 126.5(8) . . ?
O24 C56 C55 117.6(8) . . ?
O23 C56 C55 115.4(7) . . ?
C1 N1 C5 118.8(5) . . ?
C1 N1 Cr1 125.1(4) . . ?
C5 N1 Cr1 116.0(4) . . ?
C10 N2 C6 118.9(5) . . ?
C10 N2 Cr1 124.3(4) . . ?
C6 N2 Cr1 116.8(4) . . ?
C11 N3 C15 119.7(6) . . ?
C11 N3 Cr2 124.5(4) . . ?
C15 N3 Cr2 115.7(5) . . ?
C20 N4 C16 119.7(5) . . ?
C20 N4 Cr2 124.7(4) . . ?
C16 N4 Cr2 115.5(5) . . ?
C21 N5 C25 119.1(5) . . ?
C21 N5 Cr3 125.8(4) . . ?
C25 N5 Cr3 114.9(4) . . ?
C30 N6 C26 119.2(5) . . ?
C30 N6 Cr3 126.1(4) . . ?
C26 N6 Cr3 114.7(4) . . ?
C35 N7 C31 120.2(7) . . ?
C35 N7 Cr4 114.5(6) . . ?
C31 N7 Cr4 125.1(5) . . ?
C36 N8 C40 120.7(6) . . ?
C36 N8 Cr4 115.3(5) . . ?
C40 N8 Cr4 123.8(5) . . ?
C41 O1 Cr1 115.3(4) . . ?
C42 O3 Cr1 113.7(4) . . ?
C42 O3 H3O 123(5) . . ?
Cr1 O3 H3O 95(5) . . ?
C43 O4 Cr2 112.6(4) . . ?
C44 O5 Cr2 114.5(5) . . ?
C45 O7 Cr1 114.4(4) . . ?
C46 O9 Cr1 113.7(4) . . ?
C47 O10 Cr2 111.6(3) . . ?
C47 O10 H3O 114(4) . . ?
Cr2 O10 H3O 105(4) . . ?
C48 O11 Cr2 116.5(4) . . ?
C49 O13 Cr3 115.2(5) . . ?
C50 O15 Cr3 113.4(4) . . ?
C50 O15 H22O 118(7) . . ?
Cr3 O15 H22O 112(7) . . ?
C51 O16 Cr4 113.8(5) . . ?
C52 O17 Cr4 113.4(5) . . ?
C53 O19 Cr3 114.0(4) . . ?
C54 O21 Cr3 113.2(4) . . ?
C55 O22 Cr4 112.1(4) . . ?
C55 O22 H22O 131(8) . . ?
Cr4 O22 H22O 101(8) . . ?
C56 O23 Cr4 117.7(5) . . ?
O9 Cr1 O1 94.74(18) . . ?
O9 Cr1 O3 93.54(17) . . ?
O1 Cr1 O3 83.45(18) . . ?
O9 Cr1 O7 83.62(18) . . ?
O1 Cr1 O7 176.19(17) . . ?
O3 Cr1 O7 93.20(18) . . ?
O9 Cr1 N2 94.63(19) . . ?
O1 Cr1 N2 90.78(19) . . ?
O3 Cr1 N2 170.4(2) . . ?
O7 Cr1 N2 92.78(19) . . ?
O9 Cr1 N1 169.0(2) . . ?
O1 Cr1 N1 93.78(19) . . ?
O3 Cr1 N1 94.27(18) . . ?
O7 Cr1 N1 88.27(19) . . ?
N2 Cr1 N1 78.36(19) . . ?
O4 Cr2 O11 92.7(2) . . ?
O4 Cr2 O5 83.8(2) . . ?
O11 Cr2 O5 175.68(18) . . ?
O4 Cr2 O10 93.02(18) . . ?
O11 Cr2 O10 83.38(18) . . ?
O5 Cr2 O10 94.22(17) . . ?
O4 Cr2 N4 96.0(2) . . ?
O11 Cr2 N4 89.5(2) . . ?
O5 Cr2 N4 93.4(2) . . ?
O10 Cr2 N4 168.8(2) . . ?
O4 Cr2 N3 171.7(2) . . ?
O11 Cr2 N3 93.4(2) . . ?
O5 Cr2 N3 90.3(2) . . ?
O10 Cr2 N3 93.2(2) . . ?
N4 Cr2 N3 78.4(2) . . ?
O21 Cr3 O15 93.88(18) . . ?
O21 Cr3 O19 83.7(2) . . ?
O15 Cr3 O19 91.8(2) . . ?
O21 Cr3 O13 91.6(2) . . ?
O15 Cr3 O13 82.9(2) . . ?
O19 Cr3 O13 172.73(17) . . ?
O21 Cr3 N5 93.82(19) . . ?
O15 Cr3 N5 172.04(18) . . ?
O19 Cr3 N5 91.0(2) . . ?
O13 Cr3 N5 94.9(2) . . ?
O21 Cr3 N6 171.9(2) . . ?
O15 Cr3 N6 93.85(18) . . ?
O19 Cr3 N6 93.57(19) . . ?
O13 Cr3 N6 91.79(19) . . ?
N5 Cr3 N6 78.55(19) . . ?
O16 Cr4 O23 92.3(2) . . ?
O16 Cr4 O17 83.6(2) . . ?
O23 Cr4 O17 173.0(2) . . ?
O16 Cr4 O22 92.4(2) . . ?
O23 Cr4 O22 82.8(2) . . ?
O17 Cr4 O22 91.6(2) . . ?
O16 Cr4 N8 95.5(2) . . ?
O23 Cr4 N8 92.4(2) . . ?
O17 Cr4 N8 93.6(2) . . ?
O22 Cr4 N8 170.9(2) . . ?
O16 Cr4 N7 173.4(2) . . ?
O23 Cr4 N7 90.3(3) . . ?
O17 Cr4 N7 94.4(3) . . ?
O22 Cr4 N7 94.0(2) . . ?
N8 Cr4 N7 78.3(3) . . ?
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
C1 N1 1.335(9) . ?
C1 C2 1.371(8) . ?
C1 H1 0.9500 . ?
C2 C3 1.375(9) . ?
C2 H2 0.9500 . ?
C3 C4 1.371(10) . ?
C3 H3 0.9500 . ?
C4 C5 1.366(8) . ?
C4 H4 0.9500 . ?
C5 N1 1.349(7) . ?
C5 C6 1.503(9) . ?
C6 N2 1.354(7) . ?
C6 C7 1.379(8) . ?
C7 C8 1.377(11) . ?
C7 H7 0.9500 . ?
C8 C9 1.399(9) . ?
C8 H8 0.9500 . ?
C9 C10 1.373(9) . ?
C9 H9 0.9500 . ?
C10 N2 1.345(8) . ?
C10 H10 0.9500 . ?
C11 N3 1.338(10) . ?
C11 C12 1.391(10) . ?
C11 H11 0.9500 . ?
C12 C13 1.386(11) . ?
C12 H12 0.9500 . ?
C13 C14 1.358(13) . ?
C13 H13 0.9500 . ?
C14 C15 1.406(11) . ?
C14 H14 0.9500 . ?
C15 N3 1.349(8) . ?
C15 C16 1.472(11) . ?
C16 N4 1.370(9) . ?
C16 C17 1.377(8) . ?
C17 C18 1.395(12) . ?
C17 H17 0.9500 . ?
C18 C19 1.359(12) . ?
C18 H18 0.9500 . ?
C19 C20 1.387(8) . ?
C19 H19 0.9500 . ?
C20 N4 1.325(9) . ?
C20 H20 0.9500 . ?
C21 N5 1.338(8) . ?
C21 C22 1.344(10) . ?
C21 H21 0.9500 . ?
C22 C23 1.389(9) . ?
C22 H22 0.9500 . ?
C23 C24 1.373(9) . ?
C23 H23 0.9500 . ?
C24 C25 1.391(9) . ?
C24 H24 0.9500 . ?
C25 N5 1.367(7) . ?
C25 C26 1.457(9) . ?
C26 N6 1.365(7) . ?
C26 C27 1.396(7) . ?
C27 C28 1.362(10) . ?
C27 H27 0.9500 . ?
C28 C29 1.399(10) . ?
C28 H28 0.9500 . ?
C29 C30 1.379(8) . ?
C29 H29 0.9500 . ?
C30 N6 1.327(8) . ?
C30 H30 0.9500 . ?
C31 C32 1.342(14) . ?
C31 N7 1.355(12) . ?
C31 H31 0.9500 . ?
C32 C33 1.443(18) . ?
C32 H32 0.9500 . ?
C33 C34 1.357(17) . ?
C33 H33 0.9500 . ?
C34 C35 1.369(12) . ?
C34 H34 0.9500 . ?
C35 N7 1.350(10) . ?
C35 C36 1.481(13) . ?
C36 N8 1.330(10) . ?
C36 C37 1.404(10) . ?
C37 C38 1.340(14) . ?
C37 H37 0.9500 . ?
C38 C39 1.394(14) . ?
C38 H38 0.9500 . ?
C39 C40 1.395(11) . ?
C39 H39 0.9500 . ?
C40 N8 1.343(11) . ?
C40 H40 0.9500 . ?
C41 O2 1.222(8) . ?
C41 O1 1.305(8) . ?
C41 C42 1.537(9) . ?
C42 O3 1.420(8) . ?
C42 C43 1.526(8) . ?
C42 H42 1.0000 . ?
C43 O4 1.430(8) . ?
C43 C44 1.514(10) . ?
C43 H43 1.0000 . ?
C44 O6 1.230(9) . ?
C44 O5 1.295(8) . ?
C45 O8 1.226(8) . ?
C45 O7 1.280(8) . ?
C45 C46 1.544(8) . ?
C46 O9 1.375(8) . ?
C46 C47 1.539(8) . ?
C46 H46 1.0000 . ?
C47 O10 1.413(8) . ?
C47 C48 1.542(8) . ?
C47 H47 1.0000 . ?
C48 O12 1.226(8) . ?
C48 O11 1.266(8) . ?
C49 O14 1.233(9) . ?
C49 O13 1.258(9) . ?
C49 C50 1.537(11) . ?
C50 O15 1.418(8) . ?
C50 C51 1.527(8) . ?
C50 H50 1.0000 . ?
C51 O16 1.401(8) . ?
C51 C52 1.519(12) . ?
C51 H51 1.0000 . ?
C52 O18 1.237(10) . ?
C52 O17 1.287(10) . ?
C53 O20 1.253(9) . ?
C53 O19 1.290(7) . ?
C53 C54 1.521(10) . ?
C54 O21 1.408(8) . ?
C54 C55 1.517(8) . ?
C54 H54 1.0000 . ?
C55 O22 1.452(8) . ?
C55 C56 1.543(12) . ?
C55 H55 1.0000 . ?
C56 O24 1.213(10) . ?
C56 O23 1.277(10) . ?
N1 Cr1 2.092(4) . ?
N2 Cr1 2.054(5) . ?
N3 Cr2 2.080(6) . ?
N4 Cr2 2.074(5) . ?
N5 Cr3 2.082(5) . ?
N6 Cr3 2.102(4) . ?
N7 Cr4 2.077(6) . ?
N8 Cr4 2.062(5) . ?
O1 Cr1 1.968(4) . ?
O3 Cr1 1.970(4) . ?
O3 H3O 1.09(11) . ?
O4 Cr2 1.923(5) . ?
O5 Cr2 1.972(5) . ?
O7 Cr1 1.973(4) . ?
O9 Cr1 1.915(4) . ?
O10 Cr2 1.993(4) . ?
O10 H3O 1.42(11) . ?
O11 Cr2 1.956(5) . ?
O13 Cr3 1.976(5) . ?
O15 Cr3 1.958(5) . ?
O15 H22O 1.41(3) . ?
O16 Cr4 1.914(5) . ?
O17 Cr4 1.973(6) . ?
O19 Cr3 1.964(5) . ?
O21 Cr3 1.923(4) . ?
O22 Cr4 1.988(5) . ?
O22 H22O 1.14(7) . ?
O23 Cr4 1.956(6) . ?
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
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C1 C2 C3 1.4(10) . . . . ?
C1 C2 C3 C4 0.0(10) . . . . ?
C2 C3 C4 C5 0.3(10) . . . . ?
C3 C4 C5 N1 -2.1(10) . . . . ?
C3 C4 C5 C6 -178.8(6) . . . . ?
N1 C5 C6 N2 -1.5(8) . . . . ?
C4 C5 C6 N2 175.5(6) . . . . ?
N1 C5 C6 C7 174.9(6) . . . . ?
C4 C5 C6 C7 -8.1(10) . . . . ?
N2 C6 C7 C8 -1.0(10) . . . . ?
C5 C6 C7 C8 -177.2(6) . . . . ?
C6 C7 C8 C9 0.3(11) . . . . ?
C7 C8 C9 C10 -0.8(11) . . . . ?
C8 C9 C10 N2 2.1(11) . . . . ?
N3 C11 C12 C13 1.1(13) . . . . ?
C11 C12 C13 C14 0.3(13) . . . . ?
C12 C13 C14 C15 -1.6(13) . . . . ?
C13 C14 C15 N3 1.7(12) . . . . ?
C13 C14 C15 C16 -176.2(7) . . . . ?
N3 C15 C16 N4 -1.7(9) . . . . ?
C14 C15 C16 N4 176.2(7) . . . . ?
N3 C15 C16 C17 178.2(7) . . . . ?
C14 C15 C16 C17 -3.8(12) . . . . ?
N4 C16 C17 C18 0.4(11) . . . . ?
C15 C16 C17 C18 -179.5(7) . . . . ?
C16 C17 C18 C19 1.3(11) . . . . ?
C17 C18 C19 C20 -2.6(12) . . . . ?
C18 C19 C20 N4 2.1(12) . . . . ?
N5 C21 C22 C23 1.7(11) . . . . ?
C21 C22 C23 C24 -2.7(11) . . . . ?
C22 C23 C24 C25 0.4(10) . . . . ?
C23 C24 C25 N5 3.0(9) . . . . ?
C23 C24 C25 C26 179.3(6) . . . . ?
N5 C25 C26 N6 5.4(8) . . . . ?
C24 C25 C26 N6 -171.0(6) . . . . ?
N5 C25 C26 C27 -172.3(6) . . . . ?
C24 C25 C26 C27 11.2(9) . . . . ?
N6 C26 C27 C28 1.4(9) . . . . ?
C25 C26 C27 C28 179.0(6) . . . . ?
C26 C27 C28 C29 -0.3(10) . . . . ?
C27 C28 C29 C30 0.6(10) . . . . ?
C28 C29 C30 N6 -2.2(10) . . . . ?
N7 C31 C32 C33 3.8(17) . . . . ?
C31 C32 C33 C34 -3.8(17) . . . . ?
C32 C33 C34 C35 -0.1(15) . . . . ?
C33 C34 C35 N7 4.1(14) . . . . ?
C33 C34 C35 C36 -172.2(9) . . . . ?
N7 C35 C36 N8 3.4(10) . . . . ?
C34 C35 C36 N8 179.9(8) . . . . ?
N7 C35 C36 C37 -172.8(8) . . . . ?
C34 C35 C36 C37 3.8(13) . . . . ?
N8 C36 C37 C38 -0.3(12) . . . . ?
C35 C36 C37 C38 175.7(8) . . . . ?
C36 C37 C38 C39 -1.0(13) . . . . ?
C37 C38 C39 C40 3.3(13) . . . . ?
C38 C39 C40 N8 -4.6(13) . . . . ?
O2 C41 C42 O3 177.0(5) . . . . ?
O1 C41 C42 O3 -7.1(7) . . . . ?
O2 C41 C42 C43 50.5(8) . . . . ?
O1 C41 C42 C43 -133.6(5) . . . . ?
O3 C42 C43 O4 -55.3(7) . . . . ?
C41 C42 C43 O4 69.8(7) . . . . ?
O3 C42 C43 C44 67.5(7) . . . . ?
C41 C42 C43 C44 -167.4(5) . . . . ?
O4 C43 C44 O6 -162.4(5) . . . . ?
C42 C43 C44 O6 74.0(8) . . . . ?
O4 C43 C44 O5 16.1(7) . . . . ?
C42 C43 C44 O5 -107.5(6) . . . . ?
O8 C45 C46 O9 -159.7(6) . . . . ?
O7 C45 C46 O9 16.9(7) . . . . ?
O8 C45 C46 C47 77.6(7) . . . . ?
O7 C45 C46 C47 -105.9(6) . . . . ?
O9 C46 C47 O10 -56.5(7) . . . . ?
C45 C46 C47 O10 65.8(6) . . . . ?
O9 C46 C47 C48 69.2(6) . . . . ?
C45 C46 C47 C48 -168.6(5) . . . . ?
O10 C47 C48 O12 174.3(6) . . . . ?
C46 C47 C48 O12 48.0(8) . . . . ?
O10 C47 C48 O11 -8.9(8) . . . . ?
C46 C47 C48 O11 -135.3(6) . . . . ?
O14 C49 C50 O15 172.3(5) . . . . ?
O13 C49 C50 O15 -10.7(7) . . . . ?
O14 C49 C50 C51 47.5(7) . . . . ?
O13 C49 C50 C51 -135.5(6) . . . . ?
O15 C50 C51 O16 -60.2(8) . . . . ?
C49 C50 C51 O16 63.0(8) . . . . ?
O15 C50 C51 C52 61.7(7) . . . . ?
C49 C50 C51 C52 -175.0(6) . . . . ?
O16 C51 C52 O18 -171.5(7) . . . . ?
C50 C51 C52 O18 65.5(9) . . . . ?
O16 C51 C52 O17 8.6(8) . . . . ?
C50 C51 C52 O17 -114.4(6) . . . . ?
O20 C53 C54 O21 -172.8(6) . . . . ?
O19 C53 C54 O21 9.6(8) . . . . ?
O20 C53 C54 C55 64.1(8) . . . . ?
O19 C53 C54 C55 -113.5(6) . . . . ?
O21 C54 C55 O22 -60.5(8) . . . . ?
C53 C54 C55 O22 61.5(7) . . . . ?
O21 C54 C55 C56 62.7(7) . . . . ?
C53 C54 C55 C56 -175.2(5) . . . . ?
O22 C55 C56 O24 174.3(7) . . . . ?
C54 C55 C56 O24 50.4(9) . . . . ?
O22 C55 C56 O23 -12.8(8) . . . . ?
C54 C55 C56 O23 -136.7(6) . . . . ?
C2 C1 N1 C5 -3.1(10) . . . . ?
C2 C1 N1 Cr1 173.9(5) . . . . ?
C4 C5 N1 C1 3.5(9) . . . . ?
C6 C5 N1 C1 -179.5(5) . . . . ?
C4 C5 N1 Cr1 -173.8(5) . . . . ?
C6 C5 N1 Cr1 3.2(7) . . . . ?
C9 C10 N2 C6 -2.7(10) . . . . ?
C9 C10 N2 Cr1 176.9(5) . . . . ?
C7 C6 N2 C10 2.2(9) . . . . ?
C5 C6 N2 C10 178.7(6) . . . . ?
C7 C6 N2 Cr1 -177.5(5) . . . . ?
C5 C6 N2 Cr1 -1.0(7) . . . . ?
C12 C11 N3 C15 -1.1(11) . . . . ?
C12 C11 N3 Cr2 176.1(6) . . . . ?
C14 C15 N3 C11 -0.3(11) . . . . ?
C16 C15 N3 C11 177.7(6) . . . . ?
C14 C15 N3 Cr2 -177.8(6) . . . . ?
C16 C15 N3 Cr2 0.3(8) . . . . ?
C19 C20 N4 C16 -0.4(10) . . . . ?
C19 C20 N4 Cr2 175.9(6) . . . . ?
C17 C16 N4 C20 -0.9(10) . . . . ?
C15 C16 N4 C20 179.1(6) . . . . ?
C17 C16 N4 Cr2 -177.5(5) . . . . ?
C15 C16 N4 Cr2 2.4(7) . . . . ?
C22 C21 N5 C25 1.7(10) . . . . ?
C22 C21 N5 Cr3 -172.5(6) . . . . ?
C24 C25 N5 C21 -4.0(9) . . . . ?
C26 C25 N5 C21 179.4(5) . . . . ?
C24 C25 N5 Cr3 170.8(5) . . . . ?
C26 C25 N5 Cr3 -5.7(7) . . . . ?
C29 C30 N6 C26 3.4(10) . . . . ?
C29 C30 N6 Cr3 -174.8(5) . . . . ?
C27 C26 N6 C30 -2.9(9) . . . . ?
C25 C26 N6 C30 179.3(5) . . . . ?
C27 C26 N6 Cr3 175.4(5) . . . . ?
C25 C26 N6 Cr3 -2.4(6) . . . . ?
C34 C35 N7 C31 -4.3(13) . . . . ?
C36 C35 N7 C31 172.4(8) . . . . ?
C34 C35 N7 Cr4 170.7(6) . . . . ?
C36 C35 N7 Cr4 -12.7(9) . . . . ?
C32 C31 N7 C35 0.2(15) . . . . ?
C32 C31 N7 Cr4 -174.2(8) . . . . ?
C37 C36 N8 C40 -1.0(12) . . . . ?
C35 C36 N8 C40 -177.3(7) . . . . ?
C37 C36 N8 Cr4 -176.0(6) . . . . ?
C35 C36 N8 Cr4 7.7(9) . . . . ?
C39 C40 N8 C36 3.6(13) . . . . ?
C39 C40 N8 Cr4 178.1(7) . . . . ?
O2 C41 O1 Cr1 176.6(5) . . . . ?
C42 C41 O1 Cr1 0.8(6) . . . . ?
C43 C42 O3 Cr1 135.5(5) . . . . ?
C41 C42 O3 Cr1 9.9(5) . . . . ?
C44 C43 O4 Cr2 -19.4(6) . . . . ?
C42 C43 O4 Cr2 103.0(5) . . . . ?
O6 C44 O5 Cr2 173.4(5) . . . . ?
C43 C44 O5 Cr2 -5.0(6) . . . . ?
O8 C45 O7 Cr1 169.3(5) . . . . ?
C46 C45 O7 Cr1 -7.2(6) . . . . ?
C47 C46 O9 Cr1 102.4(5) . . . . ?
C45 C46 O9 Cr1 -18.4(6) . . . . ?
C46 C47 O10 Cr2 136.2(4) . . . . ?
C48 C47 O10 Cr2 11.1(6) . . . . ?
O12 C48 O11 Cr2 178.6(5) . . . . ?
C47 C48 O11 Cr2 1.9(7) . . . . ?
O14 C49 O13 Cr3 178.3(5) . . . . ?
C50 C49 O13 Cr3 1.5(6) . . . . ?
C51 C50 O15 Cr3 139.3(5) . . . . ?
C49 C50 O15 Cr3 14.6(5) . . . . ?
C52 C51 O16 Cr4 -16.0(6) . . . . ?
C50 C51 O16 Cr4 105.4(6) . . . . ?
O18 C52 O17 Cr4 -177.2(6) . . . . ?
C51 C52 O17 Cr4 2.7(7) . . . . ?
O20 C53 O19 Cr3 -175.8(5) . . . . ?
C54 C53 O19 Cr3 1.8(7) . . . . ?
C55 C54 O21 Cr3 104.6(5) . . . . ?
C53 C54 O21 Cr3 -16.3(6) . . . . ?
C54 C55 O22 Cr4 140.1(5) . . . . ?
C56 C55 O22 Cr4 15.7(6) . . . . ?
O24 C56 O23 Cr4 175.6(8) . . . . ?
C55 C56 O23 Cr4 3.4(8) . . . . ?
