#------------------------------------------------------------------------------
#$Date: 2018-10-05 15:19:55 +0300 (Fri, 05 Oct 2018) $
#$Revision: 211332 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/11/40/4114023.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_4114023
loop_
_publ_author_name
'Xiang Lin'
'Dan M. J. Doble'
'Alexander J. Blake'
'Andrew Harrison'
'Claire Wilson'
'Martin Schröder'
_publ_section_title
;
 Cationic Assembly of Metal Complex Aggregates: Structural Diversity,
 Solution Stability, and Magnetic Properties
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              9476
_journal_page_last               9483
_journal_paper_doi               10.1021/ja0341438
_journal_volume                  125
_journal_year                    2003
_chemical_formula_sum            'C92.5 H150.3 Cl4 N18 Na4 Ni9 O61.65'
_chemical_formula_weight         3263.16
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens
'-CH2- placed geometrically, -CH3 located in delta-F'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   'difference Fourier synthesis'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 100.22(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.735(4)
_cell_length_b                   27.149(5)
_cell_length_c                   28.936(6)
_cell_measurement_reflns_used    220
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26
_cell_measurement_theta_min      0
_cell_volume                     13711(5)
_computing_cell_refinement       'IPDS (1995)'
_computing_data_collection       'IPDS (1995)'
_computing_data_reduction        'IPDS (1995)'
_computing_molecular_graphics    'SHELXTL/PC (Version 5.03, Sheldrick 1994)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.919
_diffrn_measured_fraction_theta_max 0.919
_diffrn_measurement_device_type  'Stoe Imaging Plate Diffractometer System'
_diffrn_measurement_method       'area detector'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.109
_diffrn_reflns_av_sigmaI/netI    0.076
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            78620
_diffrn_reflns_theta_full        26.13
_diffrn_reflns_theta_max         26.13
_diffrn_reflns_theta_min         2.07
_diffrn_standards_decay_%        none
_exptl_absorpt_coefficient_mu    1.395
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(HABITUS; Herrendorf, 1995)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.581
_exptl_crystal_F_000             6754
_refine_diff_density_max         0.84
_refine_diff_density_min         -0.95
_refine_diff_density_rms         0.11
_refine_ls_extinction_coef       0.00114(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.04
_refine_ls_hydrogen_treatment    'riding models'
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     1752
_refine_ls_number_reflns         25638
_refine_ls_number_restraints     610
_refine_ls_restrained_S_all      1.08
_refine_ls_R_factor_all          0.0678
_refine_ls_R_factor_gt           0.0549
_refine_ls_shift/su_max          0.08
_refine_ls_shift/su_mean         0.00
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.098P)²+3.821P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.153
_refine_ls_wR_factor_ref         0.163
_reflns_number_gt                20268
_reflns_number_total             25638
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja0341438si20030113_122949_12.cif
_cod_data_source_block           NIADPV_Compound_12
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.098P)^2^+3.821P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.098P)^2^+3.821P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 

The following automatic conversions were performed:

'_atom_sites_solution_primary' value 'direct methods' was changed to
'direct'.

Automatic conversion script
Id: cif_fix_values 6452 2018-10-05 10:23:21Z andrius 
;
_cod_database_code               4114023
loop_
_symmetry_equiv_pos_as_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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.06698(3) 0.693006(17) 0.891143(18) 0.03039(12) Uani 1 d . . .
Ni2 Ni 0.59272(3) 0.732194(17) 0.915567(17) 0.02999(12) Uani 1 d . . .
Ni3 Ni 0.16835(3) 0.842019(17) 0.790416(16) 0.02957(12) Uani 1 d . . .
Ni4 Ni 0.13919(3) 0.867575(16) 0.970507(17) 0.02723(12) Uani 1 d . . .
Ni5 Ni 0.39619(3) 0.717618(17) 0.758886(16) 0.02935(12) Uani 1 d . . .
Ni6 Ni 0.44727(3) 0.858434(17) 1.016864(16) 0.02705(12) Uani 1 d . . .
Ni7 Ni 0.25815(3) 0.702956(16) 1.048077(17) 0.03014(12) Uani 1 d . . .
Ni8 Ni 0.34744(3) 0.605631(16) 0.903914(17) 0.02918(12) Uani 1 d . . .
Ni9 Ni 0.47186(3) 0.893517(16) 0.835510(16) 0.02804(12) Uani 1 d . . .
Na1 Na 0.30484(9) 0.88070(6) 0.90450(5) 0.0360(3) Uani 1 d . . .
Na2 Na 0.23221(10) 0.70412(6) 0.82405(6) 0.0414(4) Uani 1 d . . .
Na3 Na 0.42498(10) 0.77771(6) 0.86839(6) 0.0435(4) Uani 1 d . . .
Na4 Na 0.22301(11) 0.75362(7) 0.94211(6) 0.0457(4) Uani 1 d . . .
C11 C -0.0703(3) 0.61666(19) 0.85460(19) 0.0565(13) Uani 1 d . . .
H11A H -0.0242 0.5996 0.8477 0.068 Uiso 1 calc R . .
H11B H -0.1146 0.5948 0.8440 0.068 Uiso 1 calc R . .
C2A C -0.0613(3) 0.62237(19) 0.90743(19) 0.0547(12) Uani 1 d . . .
H2A1 H -0.1050 0.6417 0.9148 0.066 Uiso 1 calc R . .
H2A2 H -0.0630 0.5894 0.9218 0.066 Uiso 1 calc R . .
N3A N 0.0102(2) 0.64683(12) 0.92821(13) 0.0383(8) Uani 1 d . . .
C4A C 0.0424(3) 0.64020(16) 0.97041(18) 0.0467(11) Uani 1 d . . .
C5A C 0.1177(2) 0.66902(14) 0.98480(15) 0.0371(9) Uani 1 d . . .
O6A O 0.13960(16) 0.69335(9) 0.95296(10) 0.0332(6) Uani 1 d . . .
O7A O 0.15121(19) 0.66646(11) 1.02624(11) 0.0457(7) Uani 1 d . . .
C8A C 0.0143(4) 0.6081(3) 1.0056(2) 0.0776(19) Uani 1 d . . .
H8A1 H 0.0030 0.5752 0.9922 0.116 Uiso 1 calc R . .
H8A2 H -0.0324 0.6223 1.0138 0.116 Uiso 1 calc R . .
H8A3 H 0.0537 0.6056 1.0338 0.116 Uiso 1 calc R . .
C2B C -0.0813(3) 0.6623(2) 0.82580(18) 0.0539(12) Uani 1 d . . .
H2B1 H -0.0946 0.6531 0.7922 0.065 Uiso 1 calc R . .
H2B2 H -0.1249 0.6811 0.8340 0.065 Uiso 1 calc R . .
N3B N -0.0123(2) 0.69421(13) 0.83275(12) 0.0364(7) Uani 1 d . . .
C4B C -0.0024(3) 0.72776(16) 0.80461(15) 0.0402(9) Uani 1 d . . .
C5B C 0.0729(2) 0.75630(14) 0.81774(14) 0.0324(8) Uani 1 d . . .
O6B O 0.12175(16) 0.73932(9) 0.85064(9) 0.0322(6) Uani 1 d . . .
O7B O 0.07863(17) 0.79415(10) 0.79407(10) 0.0378(6) Uani 1 d . . .
C8B C -0.0567(4) 0.7421(3) 0.7613(2) 0.0791(19) Uani 1 d . . .
H8B1 H -0.0767 0.7124 0.7442 0.119 Uiso 1 calc R . .
H8B2 H -0.0299 0.7623 0.7414 0.119 Uiso 1 calc R . .
H8B3 H -0.0992 0.7610 0.7700 0.119 Uiso 1 calc R . .
C12 C 0.7521(3) 0.6751(2) 0.9498(2) 0.0617(14) Uani 1 d . . .
H12A H 0.7127 0.6519 0.9569 0.074 Uiso 1 calc R . .
H12B H 0.8027 0.6593 0.9598 0.074 Uiso 1 calc R . .
C2C C 0.7399(3) 0.6826(2) 0.89717(18) 0.0531(12) Uani 1 d . . .
H2C1 H 0.7740 0.7093 0.8899 0.064 Uiso 1 calc R . .
H2C2 H 0.7540 0.6520 0.8821 0.064 Uiso 1 calc R . .
N3C N 0.6600(2) 0.69527(13) 0.87759(13) 0.0389(8) Uani 1 d . . .
C4C C 0.6288(3) 0.68530(16) 0.83621(16) 0.0402(9) Uani 1 d . . .
C5C C 0.5452(2) 0.70204(14) 0.82324(14) 0.0342(8) Uani 1 d . . .
O6C O 0.51773(16) 0.72378(9) 0.85489(9) 0.0318(6) Uani 1 d . . .
O7C O 0.51040(17) 0.69370(10) 0.78275(10) 0.0382(6) Uani 1 d . . .
C8C C 0.6658(3) 0.6599(2) 0.80011(19) 0.0635(15) Uani 1 d . . .
H8C1 H 0.6985 0.6833 0.7871 0.095 Uiso 1 calc R . .
H8C2 H 0.6262 0.6474 0.7749 0.095 Uiso 1 calc R . .
H8C3 H 0.6970 0.6324 0.8148 0.095 Uiso 1 calc R . .
C2D C 0.7492(3) 0.72082(18) 0.97912(16) 0.0442(10) Uani 1 d . . .
H2D1 H 0.7678 0.7128 1.0126 0.053 Uiso 1 calc R . .
H2D2 H 0.7836 0.7461 0.9696 0.053 Uiso 1 calc R . .
N3D N 0.67116(19) 0.74072(12) 0.97365(11) 0.0321(7) Uani 1 d . . .
C4D C 0.6504(2) 0.76908(13) 1.00384(14) 0.0313(8) Uani 1 d . . .
C5D C 0.5680(2) 0.78807(13) 0.99031(13) 0.0294(8) Uani 1 d . . .
O6D O 0.52793(15) 0.77091(9) 0.95392(9) 0.0313(5) Uani 1 d . . .
O7D O 0.54762(16) 0.81949(10) 1.01715(9) 0.0357(6) Uani 1 d . . .
C8D C 0.6983(3) 0.78629(18) 1.04807(16) 0.0476(11) Uani 1 d . . .
H8D1 H 0.7326 0.7597 1.0616 0.071 Uiso 1 calc R . .
H8D2 H 0.6653 0.7959 1.0703 0.071 Uiso 1 calc R . .
H8D3 H 0.7289 0.8147 1.0415 0.071 Uiso 1 calc R . .
C13 C 0.0318(4) 0.8827(2) 0.7067(2) 0.0483(14) Uiso 0.75 d P A 1
H13A H 0.0045 0.8555 0.7194 0.058 Uiso 0.75 calc PR A 1
H13B H -0.0045 0.8976 0.6804 0.058 Uiso 0.75 calc PR A 1
C13' C 0.0819(13) 0.9078(7) 0.7022(7) 0.052(4) Uiso 0.25 d P A 2
H13C H 0.0465 0.9230 0.6757 0.062 Uiso 0.25 calc PR A 2
H13D H 0.1310 0.9259 0.7046 0.062 Uiso 0.25 calc PR A 2
C2E C 0.0962(3) 0.8614(2) 0.68736(16) 0.0560(13) Uani 1 d . . .
H2EA H 0.0752 0.8415 0.6594 0.067 Uiso 0.75 calc PR B 1
H2EB H 0.1262 0.8886 0.6768 0.067 Uiso 0.75 calc PR B 1
H2EA H 0.1178 0.8645 0.6582 0.067 Uiso 0.25 calc PR B 2
H2EB H 0.0467 0.8440 0.6791 0.067 Uiso 0.25 calc PR B 2
N3E N 0.1477(2) 0.83069(13) 0.72005(11) 0.0374(7) Uani 1 d . . .
C4E C 0.1856(3) 0.79553(16) 0.70645(14) 0.0381(9) Uani 1 d . . .
C5E C 0.2422(2) 0.77039(14) 0.74506(13) 0.0325(8) Uani 1 d . . .
O6E O 0.24048(16) 0.78248(9) 0.78684(9) 0.0313(6) Uani 1 d . . .
O7E O 0.28630(17) 0.74021(11) 0.73172(10) 0.0383(6) Uani 1 d . . .
C8E C 0.1828(4) 0.7764(2) 0.65796(16) 0.0673(16) Uani 1 d . . .
H8E1 H 0.1334 0.7850 0.6386 0.101 Uiso 1 calc R . .
H8E2 H 0.1887 0.7405 0.6590 0.101 Uiso 1 calc R . .
H8E3 H 0.2243 0.7911 0.6444 0.101 Uiso 1 calc R . .
C2F C 0.0514(3) 0.92118(19) 0.74466(17) 0.0563(13) Uani 1 d . . .
H2FA H 0.0823 0.9475 0.7334 0.068 Uiso 0.75 calc PR C 1
H2FB H 0.0035 0.9363 0.7511 0.068 Uiso 0.75 calc PR C 1
H2FA H 0.0515 0.9575 0.7475 0.068 Uiso 0.25 calc PR C 2
H2FB H -0.0025 0.9100 0.7408 0.068 Uiso 0.25 calc PR C 2
N3F N 0.0940(2) 0.90039(12) 0.78806(12) 0.0377(8) Uani 1 d . . .
C4F C 0.0900(3) 0.91888(14) 0.82773(15) 0.0369(9) Uani 1 d . . .
C5F C 0.1367(2) 0.89229(13) 0.86929(13) 0.0293(8) Uani 1 d . . .
O6F O 0.18336(16) 0.85976(9) 0.86093(9) 0.0316(6) Uani 1 d . . .
O7F O 0.12513(17) 0.90550(10) 0.90812(9) 0.0362(6) Uani 1 d . . .
C8F C 0.0449(4) 0.96365(19) 0.83693(19) 0.0600(14) Uani 1 d . . .
H8F1 H 0.0339 0.9837 0.8084 0.090 Uiso 1 calc R . .
H8F2 H 0.0747 0.9830 0.8623 0.090 Uiso 1 calc R . .
H8F3 H -0.0034 0.9533 0.8460 0.090 Uiso 1 calc R . .
C14 C 0.0299(2) 0.93156(15) 1.02670(16) 0.0406(9) Uani 1 d . . .
H14A H -0.0046 0.9529 1.0414 0.049 Uiso 1 calc R . .
H14B H 0.0435 0.9029 1.0477 0.049 Uiso 1 calc R . .
C2G C -0.0143(3) 0.91299(16) 0.98037(18) 0.0462(10) Uani 1 d . . .
H2G1 H -0.0669 0.9039 0.9841 0.055 Uiso 1 calc R . .
H2G2 H -0.0179 0.9395 0.9565 0.055 Uiso 1 calc R . .
N3G N 0.02395(19) 0.87005(12) 0.96438(12) 0.0350(7) Uani 1 d . . .
C4G C -0.0125(3) 0.83270(16) 0.94489(18) 0.0439(10) Uani 1 d . . .
C5G C 0.0406(2) 0.79291(14) 0.93010(14) 0.0335(8) Uani 1 d . . .
O6G O 0.11032(16) 0.80267(9) 0.93584(9) 0.0310(5) Uani 1 d . . .
O7G O 0.00829(16) 0.75429(10) 0.91275(10) 0.0360(6) Uani 1 d . . .
C8G C -0.0966(3) 0.8249(2) 0.9357(3) 0.100(3) Uani 1 d . . .
H8G1 H -0.1165 0.8294 0.9649 0.150 Uiso 1 calc R . .
H8G2 H -0.1079 0.7913 0.9239 0.150 Uiso 1 calc R . .
H8G3 H -0.1208 0.8487 0.9123 0.150 Uiso 1 calc R . .
C2H C 0.1021(2) 0.96000(14) 1.02452(17) 0.0413(10) Uani 1 d . . .
H2H1 H 0.0901 0.9872 1.0016 0.050 Uiso 1 calc R . .
H2H2 H 0.1213 0.9747 1.0557 0.050 Uiso 1 calc R . .
N3H N 0.16229(19) 0.92901(11) 1.01081(11) 0.0310(7) Uani 1 d . . .
C4H C 0.2320(2) 0.93349(12) 1.02914(13) 0.0290(8) Uani 1 d . . .
C5H C 0.2866(2) 0.89822(13) 1.00971(13) 0.0283(8) Uani 1 d . . .
O6H O 0.25688(15) 0.86958(9) 0.97710(9) 0.0285(5) Uani 1 d . . .
O7H O 0.35565(16) 0.90184(10) 1.02672(10) 0.0358(6) Uani 1 d . . .
C8H C 0.2639(3) 0.96858(16) 1.06736(16) 0.0418(10) Uani 1 d . . .
H8H1 H 0.2510 1.0024 1.0570 0.063 Uiso 1 calc R . .
H8H2 H 0.3197 0.9649 1.0748 0.063 Uiso 1 calc R . .
H8H3 H 0.2419 0.9614 1.0954 0.063 Uiso 1 calc R . .
C15 C 0.4428(5) 0.6739(3) 0.6627(3) 0.0348(16) Uiso 0.50 d P D 1
H15A H 0.4907 0.6674 0.6852 0.042 Uiso 0.50 calc PR D 1
H15B H 0.4506 0.6618 0.6316 0.042 Uiso 0.50 calc PR D 1
C15' C 0.3704(7) 0.6890(4) 0.6502(4) 0.061(3) Uiso 0.50 d P D 2
H15C H 0.3659 0.6795 0.6168 0.073 Uiso 0.50 calc PR D 2
H15D H 0.3213 0.7048 0.6535 0.073 Uiso 0.50 calc PR D 2
C2I C 0.3768(3) 0.64274(18) 0.67809(15) 0.0503(12) Uani 1 d . . .
H2IA H 0.3270 0.6523 0.6590 0.060 Uiso 0.50 calc PR E 1
H2IB H 0.3853 0.6073 0.6727 0.060 Uiso 0.50 calc PR E 1
H2IA H 0.3340 0.6206 0.6650 0.060 Uiso 0.50 calc PR E 2
H2IB H 0.4253 0.6260 0.6752 0.060 Uiso 0.50 calc PR E 2
N3I N 0.3752(2) 0.65121(12) 0.72774(12) 0.0364(7) Uani 1 d . . .
C4I C 0.3609(2) 0.61740(15) 0.75474(15) 0.0364(9) Uani 1 d . . .
C5I C 0.3595(2) 0.63410(13) 0.80495(13) 0.0308(8) Uani 1 d . . .
O6I O 0.35854(16) 0.68007(9) 0.81235(9) 0.0312(6) Uani 1 d . . .
O7I O 0.36017(18) 0.60079(10) 0.83470(10) 0.0377(6) Uani 1 d . . .
C8I C 0.3428(4) 0.56458(16) 0.74217(18) 0.0555(13) Uani 1 d . . .
H8I1 H 0.2954 0.5628 0.7190 0.083 Uiso 1 calc R . .
H8I2 H 0.3365 0.5463 0.7704 0.083 Uiso 1 calc R . .
H8I3 H 0.3849 0.5501 0.7289 0.083 Uiso 1 calc R . .
C2J C 0.4306(3) 0.72757(18) 0.65957(15) 0.0497(12) Uani 1 d . . .
H2JA H 0.4706 0.7424 0.6441 0.060 Uiso 0.50 calc PR F 1
H2JB H 0.3804 0.7341 0.6394 0.060 Uiso 0.50 calc PR F 1
H2JA H 0.4812 0.7124 0.6591 0.060 Uiso 0.50 calc PR F 2
H2JB H 0.4213 0.7525 0.6343 0.060 Uiso 0.50 calc PR F 2
N3J N 0.4322(2) 0.75187(12) 0.70477(11) 0.0362(7) Uani 1 d . . .
C4J C 0.4555(3) 0.79608(15) 0.71294(14) 0.0375(9) Uani 1 d . . .
C5J C 0.4501(2) 0.81450(14) 0.76199(13) 0.0323(8) Uani 1 d . . .
O6J O 0.42026(16) 0.78587(9) 0.78763(9) 0.0321(6) Uani 1 d . . .
O7J O 0.47536(17) 0.85689(10) 0.77271(10) 0.0358(6) Uani 1 d . . .
C8J C 0.4870(4) 0.83052(19) 0.68092(17) 0.0602(14) Uani 1 d . . .
H8J1 H 0.5033 0.8118 0.6555 0.090 Uiso 1 calc R . .
H8J2 H 0.5310 0.8482 0.6986 0.090 Uiso 1 calc R . .
H8J3 H 0.4473 0.8542 0.6676 0.090 Uiso 1 calc R . .
C16 C 0.5271(3) 0.92689(18) 1.10466(16) 0.0479(11) Uani 1 d . . .
H16A H 0.5545 0.9464 1.1314 0.057 Uiso 1 calc R . .
H16B H 0.4737 0.9390 1.0978 0.057 Uiso 1 calc R . .
C2K C 0.5260(3) 0.87376(18) 1.11976(15) 0.0482(11) Uani 1 d . . .
H2K1 H 0.5782 0.8598 1.1224 0.058 Uiso 1 calc R . .
H2K2 H 0.5112 0.8721 1.1511 0.058 Uiso 1 calc R . .
N3K N 0.4721(2) 0.84383(13) 1.08633(11) 0.0360(7) Uani 1 d . . .
C4K C 0.4484(3) 0.80206(16) 1.09783(14) 0.0401(9) Uani 1 d . . .
C5K C 0.3954(2) 0.77581(14) 1.05915(13) 0.0325(8) Uani 1 d . . .
O6K O 0.38689(16) 0.79338(9) 1.01862(9) 0.0324(6) Uani 1 d . . .
O7K O 0.36390(18) 0.73723(10) 1.07149(10) 0.0397(6) Uani 1 d . . .
C8K C 0.4686(4) 0.7774(2) 1.14426(17) 0.0669(16) Uani 1 d . . .
H8K1 H 0.5032 0.7985 1.1658 0.100 Uiso 1 calc R . .
H8K2 H 0.4939 0.7459 1.1405 0.100 Uiso 1 calc R . .
H8K3 H 0.4218 0.7714 1.1571 0.100 Uiso 1 calc R . .
C2L C 0.5639(3) 0.93703(16) 1.06244(14) 0.0391(9) Uani 1 d . . .
H2L1 H 0.5717 0.9729 1.0597 0.047 Uiso 1 calc R . .
H2L2 H 0.6148 0.9209 1.0668 0.047 Uiso 1 calc R . .
N3L N 0.51650(19) 0.91876(11) 1.01918(11) 0.0313(7) Uani 1 d . . .
C4L C 0.5277(2) 0.93316(13) 0.97950(14) 0.0312(8) Uani 1 d . . .
C5L C 0.4735(2) 0.91121(13) 0.93812(13) 0.0286(7) Uani 1 d . . .
O6L O 0.42993(15) 0.87682(9) 0.94645(9) 0.0291(5) Uani 1 d . . .
O7L O 0.47459(17) 0.93042(9) 0.89903(9) 0.0351(6) Uani 1 d . . .
C8L C 0.5897(3) 0.96717(16) 0.97056(16) 0.0432(10) Uani 1 d . . .
H8L1 H 0.5841 0.9990 0.9856 0.065 Uiso 1 calc R . .
H8L2 H 0.5859 0.9719 0.9367 0.065 Uiso 1 calc R . .
H8L3 H 0.6397 0.9529 0.9836 0.065 Uiso 1 calc R . .
C17 C 0.2992(5) 0.6748(3) 1.1582(3) 0.0337(16) Uiso 0.50 d P G 1
H17A H 0.3424 0.6958 1.1527 0.040 Uiso 0.50 calc PR G 1
H17B H 0.3089 0.6652 1.1917 0.040 Uiso 0.50 calc PR G 1
C17' C 0.2248(8) 0.6504(5) 1.1433(5) 0.076(3) Uiso 0.50 d P G 2
H17C H 0.1798 0.6407 1.1197 0.091 Uiso 0.50 calc PR G 2
H17D H 0.2186 0.6355 1.1737 0.091 Uiso 0.50 calc PR G 2
C2M C 0.2979(3) 0.62871(18) 1.12855(16) 0.0536(13) Uani 1 d . . .
H2MA H 0.3426 0.6080 1.1413 0.064 Uiso 0.50 calc PR H 1
H2MB H 0.2510 0.6096 1.1305 0.064 Uiso 0.50 calc PR H 1
H2MA H 0.3439 0.6428 1.1486 0.064 Uiso 0.50 calc PR H 2
H2MB H 0.2988 0.5926 1.1332 0.064 Uiso 0.50 calc PR H 2
N3M N 0.2996(2) 0.63987(12) 1.07933(12) 0.0373(8) Uani 1 d . . .
C4M C 0.3273(3) 0.61091(15) 1.05273(15) 0.0398(9) Uani 1 d . . .
C5M C 0.3218(2) 0.62903(13) 1.00235(14) 0.0320(8) Uani 1 d . . .
O6M O 0.29984(17) 0.67280(9) 0.99367(9) 0.0333(6) Uani 1 d . . .
O7M O 0.33954(18) 0.59880(10) 0.97386(10) 0.0392(7) Uani 1 d . . .
C8M C 0.3647(4) 0.56242(19) 1.0654(2) 0.0735(18) Uani 1 d . . .
H8M1 H 0.3972 0.5647 1.0964 0.110 Uiso 1 calc R . .
H8M2 H 0.3962 0.5535 1.0421 0.110 Uiso 1 calc R . .
H8M3 H 0.3253 0.5372 1.0660 0.110 Uiso 1 calc R . .
C2N C 0.2250(4) 0.7055(2) 1.14831(17) 0.0589(14) Uani 1 d . . .
H2NA H 0.1804 0.6836 1.1481 0.071 Uiso 0.50 calc PR I 1
H2NB H 0.2255 0.7299 1.1738 0.071 Uiso 0.50 calc PR I 1
H2NA H 0.1824 0.7154 1.1643 0.071 Uiso 0.50 calc PR I 2
H2NB H 0.2735 0.7158 1.1684 0.071 Uiso 0.50 calc PR I 2
N3N N 0.2171(2) 0.73119(13) 1.10339(12) 0.0388(8) Uani 1 d . . .
C4N C 0.1819(3) 0.77191(16) 1.09488(15) 0.0414(10) Uani 1 d . . .
C5N C 0.1812(2) 0.79219(14) 1.04576(14) 0.0325(8) Uani 1 d . . .
O6N O 0.21574(16) 0.76762(9) 1.01966(9) 0.0314(6) Uani 1 d . . .
O7N O 0.14595(17) 0.83173(9) 1.03535(10) 0.0355(6) Uani 1 d . . .
C8N C 0.1423(4) 0.8013(2) 1.1269(2) 0.0704(17) Uani 1 d . . .
H8N1 H 0.1425 0.7829 1.1561 0.106 Uiso 1 calc R . .
H8N2 H 0.0893 0.8076 1.1117 0.106 Uiso 1 calc R . .
H8N3 H 0.1691 0.8327 1.1341 0.106 Uiso 1 calc R . .
C18 C 0.3737(4) 0.4883(3) 0.8864(2) 0.0292(14) Uiso 0.50 d P J 1
H18A H 0.3780 0.5019 0.8552 0.035 Uiso 0.50 calc PR J 1
H18B H 0.3803 0.4522 0.8846 0.035 Uiso 0.50 calc PR J 1
C18' C 0.3614(8) 0.4876(5) 0.9263(4) 0.068(3) Uiso 0.50 d P J 2
H18C H 0.3664 0.4514 0.9285 0.082 Uiso 0.50 calc PR J 2
H18D H 0.3515 0.4992 0.9572 0.082 Uiso 0.50 calc PR J 2
C2O C 0.2958(3) 0.49741(15) 0.8939(2) 0.0574(13) Uani 1 d . . .
H2OA H 0.2911 0.4849 0.9254 0.069 Uiso 0.50 calc PR K 1
H2OB H 0.2602 0.4781 0.8705 0.069 Uiso 0.50 calc PR K 1
H2OA H 0.2535 0.4772 0.9019 0.069 Uiso 0.50 calc PR K 2
H2OB H 0.3045 0.4867 0.8625 0.069 Uiso 0.50 calc PR K 2
N3O N 0.2709(2) 0.54947(11) 0.89049(13) 0.0364(7) Uani 1 d . . .
C4O C 0.2018(3) 0.56222(13) 0.88029(15) 0.0363(9) Uani 1 d . . .
C5O C 0.1889(2) 0.61804(14) 0.87946(14) 0.0331(8) Uani 1 d . . .
O6O O 0.24677(16) 0.64577(9) 0.88606(9) 0.0303(5) Uani 1 d . . .
O7O O 0.12021(17) 0.63099(10) 0.87232(11) 0.0415(7) Uani 1 d . . .
C8O C 0.1320(3) 0.53063(17) 0.8690(2) 0.0596(14) Uani 1 d . . .
H8O1 H 0.1471 0.4959 0.8706 0.089 Uiso 1 calc R . .
H8O2 H 0.1049 0.5382 0.8372 0.089 Uiso 1 calc R . .
H8O3 H 0.0981 0.5371 0.8916 0.089 Uiso 1 calc R . .
C2P C 0.4402(3) 0.50780(14) 0.9210(2) 0.0509(12) Uani 1 d . . .
H2PA H 0.4364 0.4959 0.9529 0.061 Uiso 0.50 calc PR L 1
H2PB H 0.4886 0.4950 0.9130 0.061 Uiso 0.50 calc PR L 1
H2PA H 0.4793 0.4953 0.9471 0.061 Uiso 0.50 calc PR L 2
H2PB H 0.4534 0.4955 0.8912 0.061 Uiso 0.50 calc PR L 2
N3P N 0.4423(2) 0.56237(11) 0.92112(12) 0.0356(7) Uani 1 d . . .
C4P C 0.5042(3) 0.58620(14) 0.93463(15) 0.0367(9) Uani 1 d . . .
C5P C 0.4961(2) 0.64245(13) 0.93054(13) 0.0319(8) Uani 1 d . . .
O6P O 0.42975(16) 0.65968(9) 0.91970(9) 0.0321(6) Uani 1 d . . .
O7P O 0.55789(17) 0.66508(10) 0.93821(11) 0.0397(6) Uani 1 d . . .
C8P C 0.5817(3) 0.56548(18) 0.9526(2) 0.0610(14) Uani 1 d . . .
H8P1 H 0.5767 0.5314 0.9627 0.092 Uiso 1 calc R . .
H8P2 H 0.6070 0.5852 0.9794 0.092 Uiso 1 calc R . .
H8P3 H 0.6125 0.5663 0.9277 0.092 Uiso 1 calc R . .
C19 C 0.5566(4) 0.9707(2) 0.7757(2) 0.0405(12) Uiso 0.75 d P M 1
H19A H 0.5540 0.9412 0.7553 0.049 Uiso 0.75 calc PR M 1
H19B H 0.5823 0.9969 0.7604 0.049 Uiso 0.75 calc PR M 1
C19' C 0.5459(12) 0.9940(7) 0.8075(7) 0.051(4) Uiso 0.25 d P M 2
H19C H 0.5316 1.0055 0.8372 0.061 Uiso 0.25 calc PR M 2
H19D H 0.5707 1.0225 0.7949 0.061 Uiso 0.25 calc PR M 2
C2Q C 0.4756(3) 0.98736(16) 0.77614(17) 0.0449(10) Uani 1 d . . .
H2QA H 0.4770 1.0168 0.7964 0.054 Uiso 0.75 calc PR N 1
H2QB H 0.4515 0.9970 0.7439 0.054 Uiso 0.75 calc PR N 1
H2QA H 0.4861 0.9777 0.7449 0.054 Uiso 0.25 calc PR N 2
H2QB H 0.4472 1.0189 0.7725 0.054 Uiso 0.25 calc PR N 2
N3Q N 0.4280(2) 0.94927(11) 0.79321(11) 0.0334(7) Uani 1 d . . .
C4Q C 0.3577(2) 0.94288(14) 0.77521(14) 0.0351(9) Uani 1 d . . .
C5Q C 0.3184(2) 0.90077(13) 0.79717(13) 0.0314(8) Uani 1 d . . .
O6Q O 0.35692(15) 0.87815(9) 0.83123(9) 0.0301(5) Uani 1 d . . .
O7Q O 0.24961(17) 0.89354(10) 0.77965(10) 0.0380(6) Uani 1 d . . .
C8Q C 0.3113(3) 0.9705(2) 0.73547(19) 0.0578(13) Uani 1 d . . .
H8Q1 H 0.3296 1.0045 0.7357 0.087 Uiso 1 calc R . .
H8Q2 H 0.2573 0.9703 0.7389 0.087 Uiso 1 calc R . .
H8Q3 H 0.3165 0.9547 0.7057 0.087 Uiso 1 calc R . .
C2R C 0.6071(3) 0.95842(17) 0.82134(18) 0.0492(11) Uani 1 d . . .
H2RA H 0.6609 0.9559 0.8166 0.059 Uiso 0.75 calc PR O 1
H2RB H 0.6042 0.9851 0.8442 0.059 Uiso 0.75 calc PR O 1
H2RA H 0.6467 0.9738 0.8454 0.059 Uiso 0.25 calc PR O 2
H2RB H 0.6310 0.9511 0.7937 0.059 Uiso 0.25 calc PR O 2
N3R N 0.5836(2) 0.91164(12) 0.84015(12) 0.0344(7) Uani 1 d . . .
C4R C 0.6313(2) 0.88106(15) 0.86276(15) 0.0365(9) Uani 1 d . . .
C5R C 0.5931(2) 0.83433(14) 0.87715(13) 0.0324(8) Uani 1 d . . .
O6R O 0.52083(15) 0.83467(9) 0.87159(9) 0.0309(5) Uani 1 d . . .
O7R O 0.63577(17) 0.79956(10) 0.89314(10) 0.0376(6) Uani 1 d . . .
C8R C 0.7165(3) 0.8862(2) 0.8760(2) 0.0576(13) Uani 1 d . . .
H8R1 H 0.7347 0.9104 0.8554 0.086 Uiso 1 calc R . .
H8R2 H 0.7408 0.8543 0.8725 0.086 Uiso 1 calc R . .
H8R3 H 0.7298 0.8972 0.9086 0.086 Uiso 1 calc R . .
O1W O 0.35134(19) 0.75224(11) 0.92589(11) 0.0274(6) Uani 0.85 d P P 1
O1W' O 0.3294(12) 0.7641(7) 0.9084(7) 0.032(4) Uiso 0.15 d P P 2
O2W O 0.4072(18) 0.7212(11) 0.9701(10) 0.072(7) Uiso 0.15 d P Q 2
Cl1 Cl -0.18933(7) 0.92120(4) 1.04686(5) 0.0516(3) Uani 1 d . . .
O11 O -0.1689(5) 0.9695(2) 1.0578(3) 0.162(4) Uani 1 d . . .
O12 O -0.2081(4) 0.9163(3) 0.9982(2) 0.131(2) Uani 1 d . . .
O13 O -0.1251(3) 0.8903(3) 1.0609(2) 0.138(3) Uani 1 d . . .
O14 O -0.2476(3) 0.90600(16) 1.0705(2) 0.0902(16) Uani 1 d . . .
Cl2 Cl 0.13534(8) 0.63256(5) 0.74284(4) 0.0574(3) Uani 1 d D . .
O21 O 0.1234(4) 0.68406(16) 0.7449(2) 0.1092(19) Uani 1 d D . .
O22 O 0.1630(4) 0.6207(3) 0.70158(15) 0.135(3) Uani 1 d D . .
O23 O 0.0641(3) 0.6098(2) 0.7441(2) 0.1122(19) Uani 1 d D . .
O24 O 0.1936(3) 0.6209(2) 0.78131(14) 0.0960(16) Uani 1 d D . .
Cl3 Cl 0.29932(12) 0.87180(6) 0.58969(7) 0.0861(5) Uani 1 d D . .
O31 O 0.3257(3) 0.82252(14) 0.59112(19) 0.1045(18) Uani 1 d D . .
O32 O 0.3501(6) 0.9020(4) 0.5695(4) 0.155(4) Uiso 0.70 d PD R 1
O34 O 0.2249(4) 0.8741(3) 0.5619(3) 0.103(2) Uiso 0.70 d PD R 1
O33 O 0.2984(6) 0.8871(3) 0.6361(2) 0.118(3) Uiso 0.70 d PD R 1
O32' O 0.3604(8) 0.9052(5) 0.5993(8) 0.063(6) Uiso 0.15 d PD R 2
O33' O 0.2550(12) 0.8780(7) 0.6268(6) 0.059(6) Uiso 0.15 d PD R 2
O34' O 0.2515(12) 0.8843(7) 0.5475(5) 0.070 Uiso 0.15 d PD R 2
O32" O 0.3358(9) 0.9001(5) 0.6274(4) 0.029(3) Uiso 0.15 d PD R 3
O33" O 0.2194(5) 0.8713(8) 0.5896(10) 0.086(9) Uiso 0.15 d PD R 3
O34" O 0.3125(18) 0.8933(7) 0.5470(5) 0.131(15) Uiso 0.15 d PD R 3
O41 O 0.3506(5) 0.5580(4) 1.2295(3) 0.258(6) Uani 1 d D . .
Cl4 Cl 0.2817(3) 0.54738(16) 1.24257(17) 0.1249(15) Uani 0.57 d PD S 1
O42 O 0.2270(7) 0.5854(5) 1.2286(6) 0.203(7) Uiso 0.57 d PD S 1
O43 O 0.2948(8) 0.5433(6) 1.2928(3) 0.177(6) Uiso 0.57 d PD S 1
O44 O 0.2441(10) 0.5038(5) 1.2249(6) 0.255(10) Uiso 0.57 d PD S 1
O5ME O 0.3392(11) 0.6553(7) 1.3011(7) 0.199(7) Uiso 0.57 d PD T 1
C5ME C 0.4146(11) 0.6506(7) 1.3231(6) 0.123(5) Uiso 0.57 d PD T 1
Cl4' Cl 0.3242(4) 0.5862(2) 1.2663(2) 0.132(2) Uani 0.43 d PD S 2
O42' O 0.2440(5) 0.5905(6) 1.2572(5) 0.144(6) Uiso 0.43 d PD S 2
O43' O 0.3484(11) 0.5635(7) 1.3096(4) 0.207(9) Uiso 0.43 d PD S 2
O44' O 0.3559(12) 0.6339(5) 1.2657(8) 0.245(12) Uiso 0.43 d PD S 2
O9ME O 0.2400(13) 0.4486(8) 1.1155(8) 0.174(7) Uiso 0.43 d PD U 2
C9ME C 0.240(2) 0.4767(12) 1.1552(10) 0.176(12) Uiso 0.43 d PD U 2
C6ME C 0.5579(10) 0.5034(5) 0.8307(6) 0.114(5) Uiso 0.60 d PD V 1
O6ME O 0.5415(9) 0.5515(5) 0.8154(5) 0.104(4) Uiso 0.45 d PD V 1
O6M' O 0.620(2) 0.5365(14) 0.8452(15) 0.114(12) Uiso 0.15 d PD V 1
O6M" O 0.5757(14) 0.5273(10) 0.8202(8) 0.157(7) Uiso 0.40 d PD W 2
C6M" C 0.5550(18) 0.5332(11) 0.7727(9) 0.141(9) Uiso 0.40 d PD W 2
O1ME O 0.2774(2) 0.96599(13) 0.90550(14) 0.0640(10) Uani 1 d D . .
C1ME C 0.2829(3) 0.99559(19) 0.86594(18) 0.0543(11) Uiso 1 d D . .
H1M1 H 0.3338 0.9915 0.8576 0.081 Uiso 1 calc R . .
H1M2 H 0.2752 1.0302 0.8734 0.081 Uiso 1 calc R . .
H1M3 H 0.2436 0.9855 0.8394 0.081 Uiso 1 calc R . .
C1ET C 0.0955(7) 0.9349(4) 1.1631(4) 0.149(5) Uani 1 d . . .
H1E1 H 0.1051 0.9645 1.1457 0.223 Uiso 1 calc R . .
H1E2 H 0.0547 0.9415 1.1811 0.223 Uiso 1 calc R . .
H1E3 H 0.0797 0.9079 1.1409 0.223 Uiso 1 calc R . .
C2ET C 0.1629(7) 0.9214(5) 1.1939(3) 0.135(4) Uani 1 d . . .
H2E1 H 0.1777 0.9490 1.2161 0.162 Uiso 1 calc R . .
H2E2 H 0.1512 0.8927 1.2125 0.162 Uiso 1 calc R . .
O3ET O 0.2234(4) 0.9100(2) 1.1739(2) 0.126(2) Uani 1 d . . .
C4ET C 0.2975(7) 0.8964(6) 1.2046(4) 0.157(5) Uani 1 d . . .
H4E1 H 0.3146 0.9244 1.2258 0.189 Uiso 1 calc R . .
H4E2 H 0.2884 0.8681 1.2244 0.189 Uiso 1 calc R . .
C5ET C 0.3527(8) 0.8850(6) 1.1818(6) 0.203(7) Uani 1 d . . .
H5E1 H 0.3437 0.8520 1.1683 0.305 Uiso 1 calc R . .
H5E2 H 0.4019 0.8856 1.2035 0.305 Uiso 1 calc R . .
H5E3 H 0.3539 0.9090 1.1566 0.305 Uiso 1 calc R . .
C2ME C 0.7433(5) 0.7715(4) 0.7703(4) 0.115(3) Uani 1 d D . .
O2ME O 0.6700(6) 0.7918(4) 0.7691(3) 0.190(4) Uani 1 d D . .
C3ME C 0.5215(5) 0.6681(3) 1.0483(3) 0.088(2) Uiso 1 d D . .
O3ME O 0.4843(4) 0.6631(2) 1.0861(2) 0.0789(15) Uiso 0.75 d PD X 1
O3M' O 0.5590(10) 0.6277(6) 1.0644(6) 0.076(4) Uiso 0.25 d PD X 2
O4ME O -0.0252(6) 0.7416(4) 1.0379(4) 0.129(3) Uiso 0.70 d PD Y 1
C4ME C 0.0317(7) 0.7196(4) 1.0755(4) 0.091(3) Uiso 0.70 d PD Y 1
O4M' O -0.0270(15) 0.7087(10) 1.0662(8) 0.136(8) Uiso 0.30 d PD Z 2
C4M' C -0.0707(18) 0.7095(12) 1.0209(9) 0.104(8) Uiso 0.30 d PD Z 2
C7ME C 0.3047(15) 0.9588(8) 0.4797(9) 0.138(7) Uiso 0.50 d PD . .
O7ME O 0.3379(11) 1.0012(7) 0.5010(7) 0.164(6) Uiso 0.50 d PD . .
C8ME C 0.4668(16) 1.0151(9) 0.4116(7) 0.155(9) Uiso 0.50 d PD . .
O8ME O 0.429(3) 1.038(3) 0.3710(14) 0.138(15) Uiso 0.17 d PD A 1
O8M' O 0.453(3) 1.0371(17) 0.3673(10) 0.101(10) Uiso 0.17 d PD . 2
O8M" O 0.474(2) 1.0507(9) 0.3798(9) 0.078(7) Uiso 0.17 d PD A 3
C10M C 0.154(5) 0.504(3) 0.033(2) 0.19(3) Uiso 0.20 d PD . 1
O10M O 0.1101(15) 0.5040(9) 0.0679(9) 0.084(6) Uiso 0.20 d PD . 1
O11M O 0.129(2) 0.5306(14) 0.1060(13) 0.092(9) Uiso 0.15 d PD . 2
C11M C 0.108(6) 0.558(3) 0.142(3) 0.16(3) Uiso 0.15 d PD . 2
C12M C 0.188(5) 0.482(4) 0.048(3) 0.16(3) Uiso 0.15 d PD . 3
O12M O 0.2262(19) 0.4642(11) 0.0130(11) 0.073(7) Uiso 0.15 d PD . 3
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'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 '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
N3B Ni1 O6A 175.07(13) . . y
N3B Ni1 N3A 96.67(15) . . y
O6A Ni1 N3A 80.34(13) . . y
N3B Ni1 O7O 94.42(14) . . y
O6A Ni1 O7O 89.30(12) . . y
N3A Ni1 O7O 85.89(13) . . y
N3B Ni1 O6B 80.93(13) . . y
O6A Ni1 O6B 102.10(11) . . y
N3A Ni1 O6B 177.52(13) . . y
O7O Ni1 O6B 93.66(11) . . y
N3B Ni1 O7G 85.84(13) . . y
O6A Ni1 O7G 90.26(11) . . y
N3A Ni1 O7G 90.76(13) . . y
O7O Ni1 O7G 176.65(12) . . y
O6B Ni1 O7G 89.68(11) . . y
N3B Ni1 Na4 140.49(11) . . ?
O6A Ni1 Na4 41.66(8) . . ?
N3A Ni1 Na4 121.49(11) . . ?
O7O Ni1 Na4 97.92(9) . . ?
O6B Ni1 Na4 60.99(9) . . ?
O7G Ni1 Na4 83.93(9) . . ?
N3D Ni2 O6C 177.08(12) . . ?
N3D Ni2 N3C 97.16(14) . . ?
O6C Ni2 N3C 80.38(13) . . ?
N3D Ni2 O6D 81.77(12) . . ?
O6C Ni2 O6D 100.65(11) . . ?
N3C Ni2 O6D 178.15(14) . . ?
N3D Ni2 O7P 92.19(13) . . ?
O6C Ni2 O7P 89.32(12) . . ?
N3C Ni2 O7P 88.50(13) . . ?
O6D Ni2 O7P 93.04(11) . . ?
N3D Ni2 O7R 85.58(13) . . ?
O6C Ni2 O7R 92.79(11) . . ?
N3C Ni2 O7R 88.97(13) . . ?
O6D Ni2 O7R 89.44(11) . . ?
O7P Ni2 O7R 176.40(12) . . ?
N3D Ni2 Na3 138.63(10) . . ?
O6C Ni2 Na3 43.37(8) . . ?
N3C Ni2 Na3 122.54(11) . . ?
O6D Ni2 Na3 58.21(8) . . ?
O7P Ni2 Na3 99.42(9) . . ?
O7R Ni2 Na3 84.11(9) . . ?
N3E Ni3 N3F 94.79(14) . . ?
N3E Ni3 O6F 174.49(12) . . ?
N3F Ni3 O6F 79.78(12) . . ?
N3E Ni3 O7Q 87.58(13) . . ?
N3F Ni3 O7Q 86.19(13) . . ?
O6F Ni3 O7Q 91.14(12) . . ?
N3E Ni3 O7B 87.30(14) . . ?
N3F Ni3 O7B 89.51(13) . . ?
O6F Ni3 O7B 93.52(11) . . ?
O7Q Ni3 O7B 173.01(11) . . ?
N3E Ni3 O6E 80.48(12) . . ?
N3F Ni3 O6E 175.26(12) . . ?
O6F Ni3 O6E 104.96(10) . . ?
O7Q Ni3 O6E 93.84(11) . . ?
O7B Ni3 O6E 89.99(11) . . ?
N3G Ni4 N3H 96.93(13) . . ?
N3G Ni4 O6G 79.90(12) . . ?
N3H Ni4 O6G 173.62(12) . . ?
N3G Ni4 O7F 86.74(13) . . ?
N3H Ni4 O7F 94.21(12) . . ?
O6G Ni4 O7F 91.15(11) . . ?
N3G Ni4 O6H 176.57(12) . . ?
N3H Ni4 O6H 80.09(12) . . ?
O6G Ni4 O6H 103.24(10) . . ?
O7F Ni4 O6H 91.78(11) . . ?
N3G Ni4 O7N 89.44(13) . . ?
N3H Ni4 O7N 83.91(12) . . ?
O6G Ni4 O7N 90.49(11) . . ?
O7F Ni4 O7N 175.52(11) . . ?
O6H Ni4 O7N 91.91(11) . . ?
N3G Ni4 Na4 117.52(10) . . ?
N3H Ni4 Na4 142.01(10) . . ?
O6G Ni4 Na4 39.09(8) . . ?
O7F Ni4 Na4 102.79(8) . . ?
O6H Ni4 Na4 65.83(7) . . ?
O7N Ni4 Na4 81.07(8) . . ?
N3J Ni5 N3I 97.10(13) . . ?
N3J Ni5 O6J 80.00(12) . . ?
N3I Ni5 O6J 177.03(12) . . ?
N3J Ni5 O6I 177.59(12) . . ?
N3I Ni5 O6I 80.50(12) . . ?
O6J Ni5 O6I 102.41(10) . . ?
N3J Ni5 O7E 88.56(14) . . ?
N3I Ni5 O7E 90.50(14) . . ?
O6J Ni5 O7E 90.03(11) . . ?
O6I Ni5 O7E 91.33(12) . . ?
N3J Ni5 O7C 88.76(13) . . ?
N3I Ni5 O7C 87.80(13) . . ?
O6J Ni5 O7C 91.52(11) . . ?
O6I Ni5 O7C 91.27(11) . . ?
O7E Ni5 O7C 176.63(11) . . ?
N3J Ni5 Na3 117.98(10) . . ?
N3I Ni5 Na3 143.22(10) . . ?
O6J Ni5 Na3 39.40(8) . . ?
O6I Ni5 Na3 64.40(8) . . ?
O7E Ni5 Na3 100.47(9) . . ?
O7C Ni5 Na3 82.60(8) . . ?
N3K Ni6 N3L 95.81(14) . . ?
N3K Ni6 O6L 175.32(13) . . ?
N3L Ni6 O6L 79.75(12) . . ?
N3K Ni6 O7H 90.71(13) . . ?
N3L Ni6 O7H 91.20(12) . . ?
O6L Ni6 O7H 90.88(11) . . ?
N3K Ni6 O7D 81.96(13) . . ?
N3L Ni6 O7D 84.14(12) . . ?
O6L Ni6 O7D 96.01(11) . . ?
O7H Ni6 O7D 170.86(11) . . ?
N3K Ni6 O6K 80.24(13) . . ?
N3L Ni6 O6K 173.92(13) . . ?
O6L Ni6 O6K 104.06(11) . . ?
O7H Ni6 O6K 93.46(11) . . ?
O7D Ni6 O6K 90.71(11) . . ?
N3M Ni7 N3N 96.94(14) . . ?
N3M Ni7 O6N 177.28(12) . . ?
N3N Ni7 O6N 80.39(12) . . ?
N3M Ni7 O6M 81.43(12) . . ?
N3N Ni7 O6M 178.34(12) . . ?
O6N Ni7 O6M 101.25(10) . . ?
N3M Ni7 O7K 89.89(14) . . ?
N3N Ni7 O7K 90.18(14) . . ?
O6N Ni7 O7K 89.60(11) . . ?
O6M Ni7 O7K 90.09(12) . . ?
N3M Ni7 O7A 88.42(14) . . ?
N3N Ni7 O7A 89.10(15) . . ?
O6N Ni7 O7A 92.04(12) . . ?
O6M Ni7 O7A 90.57(12) . . ?
O7K Ni7 O7A 178.08(11) . . ?
N3M Ni7 Na4 139.60(10) . . ?
N3N Ni7 Na4 122.63(10) . . ?
O6N Ni7 Na4 43.13(8) . . ?
O6M Ni7 Na4 58.95(8) . . ?
O7K Ni7 Na4 97.20(9) . . ?
O7A Ni7 Na4 84.69(9) . . ?
N3O Ni8 N3P 96.24(14) . . ?
N3O Ni8 O7I 87.19(13) . . ?
N3P Ni8 O7I 88.43(13) . . ?
N3O Ni8 O7M 87.75(13) . . ?
N3P Ni8 O7M 84.57(13) . . ?
O7I Ni8 O7M 170.87(11) . . ?
N3O Ni8 O6P 176.57(12) . . ?
N3P Ni8 O6P 80.50(12) . . ?
O7I Ni8 O6P 93.75(11) . . ?
O7M Ni8 O6P 90.88(12) . . ?
N3O Ni8 O6O 80.25(12) . . ?
N3P Ni8 O6O 176.47(12) . . ?
O7I Ni8 O6O 91.68(11) . . ?
O7M Ni8 O6O 94.95(11) . . ?
O6P Ni8 O6O 103.01(10) . . ?
N3Q Ni9 O6R 173.42(12) . . ?
N3Q Ni9 N3R 97.22(14) . . ?
O6R Ni9 N3R 80.31(12) . . ?
N3Q Ni9 O6Q 81.06(12) . . ?
O6R Ni9 O6Q 101.59(10) . . ?
N3R Ni9 O6Q 177.56(12) . . ?
N3Q Ni9 O7J 84.07(12) . . ?
O6R Ni9 O7J 89.80(11) . . ?
N3R Ni9 O7J 89.63(13) . . ?
O6Q Ni9 O7J 91.91(11) . . ?
N3Q Ni9 O7L 96.93(12) . . ?
O6R Ni9 O7L 89.08(11) . . ?
N3R Ni9 O7L 87.44(13) . . ?
O6Q Ni9 O7L 91.05(11) . . ?
O7J Ni9 O7L 177.00(12) . . ?
N3Q Ni9 Na3 140.45(11) . . ?
O6R Ni9 Na3 40.02(8) . . ?
N3R Ni9 Na3 119.17(10) . . ?
O6Q Ni9 Na3 62.97(8) . . ?
O7J Ni9 Na3 81.40(8) . . ?
O7L Ni9 Na3 99.48(8) . . ?
O6L Na1 O6F 163.40(12) . . ?
O6L Na1 O1ME 102.48(14) . . ?
O6F Na1 O1ME 94.12(14) . . ?
O6L Na1 O6H 89.48(10) . . ?
O6F Na1 O6H 90.32(10) . . ?
O1ME Na1 O6H 90.39(12) . . ?
O6L Na1 O6Q 88.81(10) . . ?
O6F Na1 O6Q 88.84(10) . . ?
O1ME Na1 O6Q 98.48(12) . . ?
O6H Na1 O6Q 171.13(11) . . ?
O6L Na1 C5F 168.39(11) . . ?
O6F Na1 C5F 23.77(9) . . ?
O1ME Na1 C5F 72.95(13) . . ?
O6H Na1 C5F 79.99(11) . . ?
O6Q Na1 C5F 102.33(11) . . ?
O6L Na1 C5L 21.70(9) . . ?
O6F Na1 C5L 166.39(11) . . ?
O1ME Na1 C5L 85.61(14) . . ?
O6H Na1 C5L 103.29(11) . . ?
O6Q Na1 C5L 77.77(10) . . ?
C5F Na1 C5L 158.39(11) . . ?
O6L Na1 Na3 65.13(8) . . ?
O6F Na1 Na3 100.38(8) . . ?
O1ME Na1 Na3 148.81(11) . . ?
O6H Na1 Na3 116.77(8) . . ?
O6Q Na1 Na3 54.80(7) . . ?
C5F Na1 Na3 124.14(9) . . ?
C5L Na1 Na3 73.93(8) . . ?
O6L Na1 Na4 100.26(8) . . ?
O6F Na1 Na4 66.07(8) . . ?
O1ME Na1 Na4 139.55(11) . . ?
O6H Na1 Na4 56.76(7) . . ?
O6Q Na1 Na4 115.06(8) . . ?
C5F Na1 Na4 78.11(8) . . ?
C5L Na1 Na4 121.83(9) . . ?
Na3 Na1 Na4 71.56(5) . . ?
O6O Na2 O6E 157.47(12) . . ?
O6O Na2 O6I 86.92(11) . . ?
O6E Na2 O6I 92.56(11) . . ?
O6O Na2 O6B 90.51(10) . . ?
O6E Na2 O6B 84.84(10) . . ?
O6I Na2 O6B 166.72(13) . . ?
O6O Na2 O24 76.39(13) . . ?
O6E Na2 O24 125.91(14) . . ?
O6I Na2 O24 82.62(13) . . ?
O6B Na2 O24 109.43(14) . . ?
O6O Na2 O21 117.34(13) . . ?
O6E Na2 O21 83.84(13) . . ?
O6I Na2 O21 110.98(14) . . ?
O6B Na2 O21 81.74(14) . . ?
O24 Na2 O21 49.65(14) . . ?
O6O Na2 C5E 169.50(13) . . ?
O6E Na2 C5E 24.73(10) . . ?
O6I Na2 C5E 82.58(11) . . ?
O6B Na2 C5E 99.75(11) . . ?
O24 Na2 C5E 102.02(14) . . ?
O21 Na2 C5E 66.89(13) . . ?
O6O Na2 C5O 23.47(10) . . ?
O6E Na2 C5O 165.62(12) . . ?
O6I Na2 C5O 101.29(11) . . ?
O6B Na2 C5O 80.79(11) . . ?
O24 Na2 C5O 60.65(13) . . ?
O21 Na2 C5O 94.65(14) . . ?
C5E Na2 C5O 161.07(13) . . ?
O6O Na2 C5I 74.83(10) . . ?
O6E Na2 C5I 111.22(11) . . ?
O6I Na2 C5I 22.89(10) . . ?
O6B Na2 C5I 163.92(11) . . ?
O24 Na2 C5I 61.23(13) . . ?
O21 Na2 C5I 98.94(14) . . ?
C5E Na2 C5I 95.22(12) . . ?
C5O Na2 C5I 83.15(11) . . ?
O6O Na2 Cl2 96.82(9) . . ?
O6E Na2 Cl2 105.59(9) . . ?
O6I Na2 Cl2 96.90(9) . . ?
O6B Na2 Cl2 96.34(9) . . ?
O24 Na2 Cl2 24.41(10) . . ?
O21 Na2 Cl2 25.24(9) . . ?
C5E Na2 Cl2 84.37(9) . . ?
C5O Na2 Cl2 76.79(9) . . ?
C5I Na2 Cl2 79.24(9) . . ?
O6O Na2 Na4 63.98(8) . . ?
O6E Na2 Na4 96.23(8) . . ?
O6I Na2 Na4 114.93(10) . . ?
O6B Na2 Na4 52.67(8) . . ?
O24 Na2 Na4 134.54(12) . . ?
O21 Na2 Na4 134.02(13) . . ?
C5E Na2 Na4 120.94(10) . . ?
C5O Na2 Na4 74.52(8) . . ?
C5I Na2 Na4 122.98(10) . . ?
Cl2 Na2 Na4 140.44(6) . . ?
O6O Na2 Na3 96.87(9) . . ?
O6E Na2 Na3 65.26(8) . . ?
O6I Na2 Na3 54.14(8) . . ?
O6B Na2 Na3 113.39(9) . . ?
O24 Na2 Na3 136.70(12) . . ?
O21 Na2 Na3 142.98(12) . . ?
C5E Na2 Na3 77.05(9) . . ?
C5O Na2 Na3 120.34(10) . . ?
C5I Na2 Na3 75.63(9) . . ?
Cl2 Na2 Na3 147.00(6) . . ?
Na4 Na2 Na3 72.28(5) . . ?
O1W' Na3 O6C 127.9(5) . . ?
O1W' Na3 O6R 135.5(5) . . ?
O6C Na3 O6R 83.56(11) . . ?
O1W' Na3 O6J 129.4(5) . . ?
O6C Na3 O6J 77.81(11) . . ?
O6R Na3 O6J 82.57(11) . . ?
O1W' Na3 O1W 16.1(5) . . ?
O6C Na3 O1W 115.58(12) . . ?
O6R Na3 O1W 131.35(13) . . ?
O6J Na3 O1W 142.82(14) . . ?
O1W' Na3 O6D 88.1(5) . . ?
O6C Na3 O6D 74.55(10) . . ?
O6R Na3 O6D 69.30(10) . . ?
O6J Na3 O6D 142.25(11) . . ?
O1W Na3 O6D 73.62(11) . . ?
O1W' Na3 Ni2 115.8(5) . . ?
O6C Na3 Ni2 37.31(7) . . ?
O6R Na3 Ni2 68.03(8) . . ?
O6J Na3 Ni2 108.70(9) . . ?
O1W Na3 Ni2 99.68(10) . . ?
O6D Na3 Ni2 37.84(6) . . ?
O1W' Na3 Ni9 122.4(5) . . ?
O6C Na3 Ni9 108.81(9) . . ?
O6R Na3 Ni9 34.57(7) . . ?
O6J Na3 Ni9 66.59(7) . . ?
O1W Na3 Ni9 130.32(9) . . ?
O6D Na3 Ni9 98.80(7) . . ?
Ni2 Na3 Ni9 102.34(5) . . ?
O1W' Na3 Ni5 112.7(5) . . ?
O6C Na3 Ni5 62.83(8) . . ?
O6R Na3 Ni5 109.74(9) . . ?
O6J Na3 Ni5 33.79(7) . . ?
O1W Na3 Ni5 118.83(10) . . ?
O6D Na3 Ni5 136.93(8) . . ?
Ni2 Na3 Ni5 100.12(5) . . ?
Ni9 Na3 Ni5 100.30(5) . . ?
O1W' Na3 Na1 57.6(5) . . ?
O6C Na3 Na1 168.59(10) . . ?
O6R Na3 Na1 86.56(8) . . ?
O6J Na3 Na1 106.57(9) . . ?
O1W Na3 Na1 67.47(8) . . ?
O6D Na3 Na1 96.63(7) . . ?
Ni2 Na3 Na1 132.66(6) . . ?
Ni9 Na3 Na1 64.79(4) . . ?
Ni5 Na3 Na1 126.43(6) . . ?
O1W' Na3 Na2 53.0(5) . . ?
O6C Na3 Na2 103.11(9) . . ?
O6R Na3 Na2 160.75(10) . . ?
O6J Na3 Na2 81.28(9) . . ?
O1W Na3 Na2 62.25(9) . . ?
O6D Na3 Na2 129.75(8) . . ?
Ni2 Na3 Na2 127.52(6) . . ?
Ni9 Na3 Na2 127.50(6) . . ?
Ni5 Na3 Na2 59.79(4) . . ?
Na1 Na3 Na2 88.06(5) . . ?
O6A Na4 O1W' 139.2(5) . . ?
O6A Na4 O6N 80.40(11) . . ?
O1W' Na4 O6N 126.0(5) . . ?
O6A Na4 O6G 81.64(11) . . ?
O1W' Na4 O6G 129.9(5) . . ?
O6N Na4 O6G 77.91(11) . . ?
O6A Na4 O1W 132.84(13) . . ?
O1W' Na4 O1W 16.0(5) . . ?
O6N Na4 O1W 114.30(13) . . ?
O6G Na4 O1W 143.57(12) . . ?
O6A Na4 O6M 68.63(10) . . ?
O1W' Na4 O6M 88.0(5) . . ?
O6N Na4 O6M 73.86(10) . . ?
O6G Na4 O6M 141.68(11) . . ?
O1W Na4 O6M 73.14(11) . . ?
O6A Na4 O6B 73.77(10) . . ?
O1W' Na4 O6B 92.9(5) . . ?
O6N Na4 O6B 140.01(11) . . ?
O6G Na4 O6B 68.65(10) . . ?
O1W Na4 O6B 105.64(11) . . ?
O6M Na4 O6B 121.69(10) . . ?
O6A Na4 Ni7 65.95(9) . . ?
O1W' Na4 Ni7 114.3(5) . . ?
O6N Na4 Ni7 36.99(7) . . ?
O6G Na4 Ni7 108.65(9) . . ?
O1W Na4 Ni7 98.33(10) . . ?
O6M Na4 Ni7 37.39(6) . . ?
O6B Na4 Ni7 139.44(8) . . ?
O6A Na4 Ni1 36.15(8) . . ?
O1W' Na4 Ni1 123.7(5) . . ?
O6N Na4 Ni1 109.11(9) . . ?
O6G Na4 Ni1 67.82(8) . . ?
O1W Na4 Ni1 130.29(10) . . ?
O6M Na4 Ni1 97.67(8) . . ?
O6B Na4 Ni1 37.97(6) . . ?
Ni7 Na4 Ni1 102.09(5) . . ?
O6A Na4 Ni4 106.48(9) . . ?
O1W' Na4 Ni4 113.3(5) . . ?
O6N Na4 Ni4 62.46(7) . . ?
O6G Na4 Ni4 32.83(7) . . ?
O1W Na4 Ni4 120.19(9) . . ?
O6M Na4 Ni4 136.07(8) . . ?
O6B Na4 Ni4 96.20(7) . . ?
Ni7 Na4 Ni4 99.40(5) . . ?
Ni1 Na4 Ni4 100.48(5) . . ?
O6A Na4 Na2 90.14(9) . . ?
O1W' Na4 Na2 58.5(5) . . ?
O6N Na4 Na2 168.20(10) . . ?
O6G Na4 Na2 107.85(10) . . ?
O1W Na4 Na2 67.41(9) . . ?
O6M Na4 Na2 96.20(8) . . ?
O6B Na4 Na2 40.83(6) . . ?
Ni7 Na4 Na2 132.12(6) . . ?
Ni1 Na4 Na2 65.24(5) . . ?
Ni4 Na4 Na2 127.73(6) . . ?
O6A Na4 Na1 161.02(11) . . ?
O1W' Na4 Na1 53.6(5) . . ?
O6N Na4 Na1 102.14(9) . . ?
O6G Na4 Na1 80.55(8) . . ?
O1W Na4 Na1 63.59(8) . . ?
O6M Na4 Na1 130.28(9) . . ?
O6B Na4 Na1 93.58(7) . . ?
Ni7 Na4 Na1 126.58(6) . . ?
Ni1 Na4 Na1 128.58(6) . . ?
Ni4 Na4 Na1 60.01(4) . . ?
Na2 Na4 Na1 89.10(5) . . ?
C2B C11 C2A 117.4(5) . . ?
N3A C2A C11 112.9(4) . . ?
C4A N3A C2A 122.8(4) . . ?
C4A N3A Ni1 114.6(3) . . ?
C2A N3A Ni1 122.6(3) . . ?
N3A C4A C8A 126.3(5) . . ?
N3A C4A C5A 114.2(4) . . ?
C8A C4A C5A 119.4(5) . . ?
O7A C5A O6A 125.7(4) . . ?
O7A C5A C4A 118.4(4) . . ?
O6A C5A C4A 115.9(4) . . ?
C5A O6A Ni1 114.8(3) . . ?
C5A O6A Na4 141.2(3) . . ?
Ni1 O6A Na4 102.19(12) . . ?
C5A O7A Ni7 120.5(3) . . ?
N3B C2B C11 112.8(4) . . ?
C4B N3B C2B 122.9(4) . . ?
C4B N3B Ni1 113.7(3) . . ?
C2B N3B Ni1 123.0(3) . . ?
N3B C4B C8B 126.2(4) . . ?
N3B C4B C5B 115.0(4) . . ?
C8B C4B C5B 118.8(4) . . ?
O7B C5B O6B 127.2(4) . . ?
O7B C5B C4B 115.6(4) . . ?
O6B C5B C4B 117.1(3) . . ?
C5B O6B Ni1 108.7(2) . . ?
C5B O6B Na2 113.1(2) . . ?
Ni1 O6B Na2 115.22(12) . . ?
C5B O6B Na4 149.4(2) . . ?
Ni1 O6B Na4 81.04(9) . . ?
Na2 O6B Na4 86.50(10) . . ?
C5B O7B Ni3 133.0(3) . . ?
C2D C12 C2C 116.3(5) . . ?
N3C C2C C12 112.1(4) . . ?
C4C N3C C2C 123.3(4) . . ?
C4C N3C Ni2 114.9(3) . . ?
C2C N3C Ni2 121.8(3) . . ?
N3C C4C C8C 126.1(4) . . ?
N3C C4C C5C 114.4(3) . . ?
C8C C4C C5C 119.4(4) . . ?
O7C C5C O6C 125.4(4) . . ?
O7C C5C C4C 118.3(3) . . ?
O6C C5C C4C 116.3(4) . . ?
C5C O6C Ni2 113.9(3) . . ?
C5C O6C Na3 143.9(3) . . ?
Ni2 O6C Na3 99.32(11) . . ?
C5C O7C Ni5 122.4(3) . . ?
N3D C2D C12 111.6(4) . . ?
C4D N3D C2D 122.2(4) . . ?
C4D N3D Ni2 114.0(3) . . ?
C2D N3D Ni2 123.4(3) . . ?
N3D C4D C8D 126.5(4) . . ?
N3D C4D C5D 114.1(3) . . ?
C8D C4D C5D 119.3(3) . . ?
O7D C5D O6D 126.4(4) . . ?
O7D C5D C4D 116.0(3) . . ?
O6D C5D C4D 117.6(3) . . ?
C5D O6D Ni2 111.2(2) . . ?
C5D O6D Na3 154.2(2) . . ?
Ni2 O6D Na3 83.95(9) . . ?
C5D O7D Ni6 133.6(3) . . ?
C2E C13 C2F 116.9(6) . . ?
C2E C13' C2F 127.2(15) . . ?
C13' C2E N3E 117.0(10) . . ?
N3E C2E C13 114.7(4) . . ?
C4E N3E C2E 122.4(4) . . ?
C4E N3E Ni3 114.5(3) . . ?
C2E N3E Ni3 123.1(3) . . ?
N3E C4E C8E 128.6(4) . . ?
N3E C4E C5E 115.2(4) . . ?
C8E C4E C5E 116.2(4) . . ?
O7E C5E O6E 126.6(4) . . ?
O7E C5E C4E 115.9(3) . . ?
O6E C5E C4E 117.5(3) . . ?
O7E C5E Na2 88.1(2) . . ?
O6E C5E Na2 52.93(18) . . ?
C4E C5E Na2 136.1(3) . . ?
C5E O6E Ni3 111.8(2) . . ?
C5E O6E Na2 102.3(2) . . ?
Ni3 O6E Na2 125.50(12) . . ?
C5E O7E Ni5 133.1(3) . . ?
N3F C2F C13' 114.3(9) . . ?
N3F C2F C13 112.1(4) . . ?
C4F N3F C2F 121.5(4) . . ?
C4F N3F Ni3 114.5(3) . . ?
C2F N3F Ni3 123.9(3) . . ?
N3F C4F C8F 126.7(4) . . ?
N3F C4F C5F 114.8(3) . . ?
C8F C4F C5F 118.5(4) . . ?
O7F C5F O6F 126.9(4) . . ?
O7F C5F C4F 115.4(3) . . ?
O6F C5F C4F 117.7(3) . . ?
O7F C5F Na1 92.1(2) . . ?
O6F C5F Na1 49.0(2) . . ?
C4F C5F Na1 133.7(3) . . ?
C5F O6F Ni3 112.2(2) . . ?
C5F O6F Na1 107.2(2) . . ?
Ni3 O6F Na1 121.86(13) . . ?
C5F O7F Ni4 129.9(2) . . ?
C2H C14 C2G 116.3(4) . . ?
N3G C2G C14 110.4(4) . . ?
C4G N3G C2G 123.0(4) . . ?
C4G N3G Ni4 115.8(3) . . ?
C2G N3G Ni4 121.1(3) . . ?
N3G C4G C8G 127.3(4) . . ?
N3G C4G C5G 113.1(4) . . ?
C8G C4G C5G 119.6(4) . . ?
O6G C5G O7G 127.0(4) . . ?
O6G C5G C4G 117.0(4) . . ?
O7G C5G C4G 116.0(4) . . ?
C5G O6G Ni4 113.8(2) . . ?
C5G O6G Na4 133.7(2) . . ?
Ni4 O6G Na4 108.08(13) . . ?
C5G O7G Ni1 124.2(3) . . ?
N3H C2H C14 112.5(3) . . ?
C4H N3H C2H 122.5(3) . . ?
C4H N3H Ni4 113.7(2) . . ?
C2H N3H Ni4 122.8(3) . . ?
N3H C4H C8H 125.9(3) . . ?
N3H C4H C5H 114.8(3) . . ?
C8H C4H C5H 119.2(4) . . ?
O7H C5H O6H 126.7(3) . . ?
O7H C5H C4H 116.5(3) . . ?
O6H C5H C4H 116.7(3) . . ?
C5H O6H Ni4 111.5(2) . . ?
C5H O6H Na1 114.0(2) . . ?
Ni4 O6H Na1 115.38(12) . . ?
C5H O7H Ni6 130.2(2) . . ?
C2J C15 C2I 116.1(6) . . ?
C2J C15' C2I 120.9(9) . . ?
N3I C2I C15' 112.9(5) . . ?
N3I C2I C15 109.9(4) . . ?
C4I N3I C2I 122.4(3) . . ?
C4I N3I Ni5 114.5(3) . . ?
C2I N3I Ni5 123.0(3) . . ?
N3I C4I C8I 127.2(4) . . ?
N3I C4I C5I 114.4(3) . . ?
C8I C4I C5I 118.4(4) . . ?
O7I C5I O6I 126.6(3) . . ?
O7I C5I C4I 116.2(3) . . ?
O6I C5I C4I 117.2(3) . . ?
O7I C5I Na2 104.0(2) . . ?
O6I C5I Na2 47.83(19) . . ?
C4I C5I Na2 119.4(3) . . ?
C5I O6I Ni5 110.2(2) . . ?
C5I O6I Na2 109.3(2) . . ?
Ni5 O6I Na2 113.82(12) . . ?
C5I O7I Ni8 129.5(2) . . ?
N3J C2J C15 114.4(5) . . ?
N3J C2J C15' 112.4(5) . . ?
C4J N3J C2J 123.0(4) . . ?
C4J N3J Ni5 115.2(3) . . ?
C2J N3J Ni5 121.8(3) . . ?
N3J C4J C8J 128.2(4) . . ?
N3J C4J C5J 114.1(3) . . ?
C8J C4J C5J 117.7(4) . . ?
O7J C5J O6J 126.3(3) . . ?
O7J C5J C4J 116.9(3) . . ?
O6J C5J C4J 116.8(3) . . ?
C5J O6J Ni5 113.6(2) . . ?
C5J O6J Na3 135.0(3) . . ?
Ni5 O6J Na3 106.80(12) . . ?
C5J O7J Ni9 126.1(2) . . ?
C2K C16 C2L 116.0(4) . . ?
N3K C2K C16 112.1(4) . . ?
C4K N3K C2K 121.6(4) . . ?
C4K N3K Ni6 114.3(3) . . ?
C2K N3K Ni6 123.0(3) . . ?
N3K C4K C8K 126.9(4) . . ?
N3K C4K C5K 114.7(4) . . ?
C8K C4K C5K 118.4(4) . . ?
O6K C5K O7K 126.4(4) . . ?
O6K C5K C4K 118.2(4) . . ?
O7K C5K C4K 115.4(3) . . ?
C5K O6K Ni6 111.8(3) . . ?
C5K O7K Ni7 133.6(3) . . ?
N3L C2L C16 111.4(3) . . ?
C4L N3L C2L 120.9(3) . . ?
C4L N3L Ni6 114.2(3) . . ?
C2L N3L Ni6 123.4(3) . . ?
N3L C4L C8L 126.1(4) . . ?
N3L C4L C5L 114.6(3) . . ?
C8L C4L C5L 119.2(3) . . ?
O7L C5L O6L 126.2(4) . . ?
O7L C5L C4L 116.2(3) . . ?
O6L C5L C4L 117.6(3) . . ?
O7L C5L Na1 89.8(2) . . ?
C4L C5L Na1 142.7(2) . . ?
C5L O6L Ni6 112.2(2) . . ?
C5L O6L Na1 115.1(2) . . ?
Ni6 O6L Na1 119.00(12) . . ?
C5L O7L Ni9 126.6(2) . . ?
C2M C17 C2N 114.6(6) . . ?
C2N C17' C2M 114.6(9) . . ?
N3M C2M C17 112.3(4) . . ?
N3M C2M C17' 110.6(6) . . ?
C4M N3M C2M 122.9(3) . . ?
C4M N3M Ni7 114.0(3) . . ?
C2M N3M Ni7 123.0(3) . . ?
N3M C4M C8M 127.3(4) . . ?
N3M C4M C5M 114.7(3) . . ?
C8M C4M C5M 118.0(4) . . ?
O7M C5M O6M 126.5(4) . . ?
O7M C5M C4M 116.1(3) . . ?
O6M C5M C4M 117.3(3) . . ?
C5M O6M Ni7 111.6(2) . . ?
C5M O6M Na4 158.2(3) . . ?
Ni7 O6M Na4 83.66(9) . . ?
C5M O7M Ni8 131.4(2) . . ?
N3N C2N C17' 113.0(7) . . ?
N3N C2N C17 111.5(4) . . ?
C4N N3N C2N 123.6(4) . . ?
C4N N3N Ni7 114.2(3) . . ?
C2N N3N Ni7 122.2(3) . . ?
N3N C4N C8N 127.9(4) . . ?
N3N C4N C5N 114.7(3) . . ?
C8N C4N C5N 117.5(4) . . ?
O6N C5N O7N 126.2(4) . . ?
O6N C5N C4N 116.7(3) . . ?
O7N C5N C4N 117.1(3) . . ?
C5N O6N Ni7 113.9(2) . . ?
C5N O6N Na4 142.9(3) . . ?
Ni7 O6N Na4 99.89(11) . . ?
C5N O7N Ni4 124.0(2) . . ?
C2O C18 C2P 119.7(5) . . ?
C2O C18' C2P 122.3(9) . . ?
C18' C2O N3O 115.6(7) . . ?
C18 C2O N3O 115.6(5) . . ?
C4O N3O C2O 123.1(4) . . ?
C4O N3O Ni8 115.4(3) . . ?
C2O N3O Ni8 121.5(3) . . ?
N3O C4O C8O 129.0(4) . . ?
N3O C4O C5O 114.4(4) . . ?
C8O C4O C5O 116.6(4) . . ?
O7O C5O O6O 127.0(3) . . ?
O7O C5O C4O 114.8(4) . . ?
O6O C5O C4O 118.2(4) . . ?
O7O C5O Na2 91.5(2) . . ?
O6O C5O Na2 48.60(19) . . ?
C4O C5O Na2 136.4(3) . . ?
C5O O6O Ni8 111.5(2) . . ?
C5O O6O Na2 107.9(2) . . ?
Ni8 O6O Na2 120.77(12) . . ?
C5O O7O Ni1 132.0(3) . . ?
N3P C2P C18 111.7(4) . . ?
N3P C2P C18' 112.3(6) . . ?
C4P N3P C2P 121.9(4) . . ?
C4P N3P Ni8 114.2(3) . . ?
C2P N3P Ni8 123.8(3) . . ?
N3P C4P C8P 127.3(4) . . ?
N3P C4P C5P 114.6(4) . . ?
C8P C4P C5P 118.0(4) . . ?
O7P C5P O6P 128.3(3) . . ?
O7P C5P C4P 114.2(3) . . ?
O6P C5P C4P 117.5(4) . . ?
C5P O6P Ni8 112.7(2) . . ?
C5P O7P Ni2 133.1(3) . . ?
C2R C19 C2Q 118.7(4) . . ?
C2Q C19' C2R 128.3(15) . . ?
C19' C2Q N3Q 111.5(9) . . ?
N3Q C2Q C19 113.3(4) . . ?
C4Q N3Q C2Q 122.4(4) . . ?
C4Q N3Q Ni9 113.0(3) . . ?
C2Q N3Q Ni9 123.2(3) . . ?
N3Q C4Q C8Q 127.7(4) . . ?
N3Q C4Q C5Q 114.5(3) . . ?
C8Q C4Q C5Q 117.7(4) . . ?
O7Q C5Q O6Q 126.7(3) . . ?
O7Q C5Q C4Q 115.5(3) . . ?
O6Q C5Q C4Q 117.7(4) . . ?
C5Q O6Q Ni9 110.0(2) . . ?
C5Q O6Q Na1 115.3(2) . . ?
Ni9 O6Q Na1 117.45(12) . . ?
C5Q O7Q Ni3 134.4(2) . . ?
C19' C2R N3R 115.5(9) . . ?
C19' C2R C19 46.2(8) . . ?
N3R C2R C19 110.8(4) . . ?
C4R N3R C2R 123.0(4) . . ?
C4R N3R Ni9 115.3(3) . . ?
C2R N3R Ni9 121.6(3) . . ?
N3R C4R C8R 128.0(4) . . ?
N3R C4R C5R 113.2(4) . . ?
C8R C4R C5R 118.9(4) . . ?
O7R C5R O6R 126.0(4) . . ?
O7R C5R C4R 117.5(4) . . ?
O6R C5R C4R 116.6(3) . . ?
C5R O6R Ni9 113.9(2) . . ?
C5R O6R Na3 136.9(2) . . ?
Ni9 O6R Na3 105.40(13) . . ?
C5R O7R Ni2 122.5(3) . . ?
Na3 O1W Na4 141.60(16) . . ?
Na3 O1W' Na4 173.7(10) . . ?
O11 Cl1 O12 109.2(5) . . ?
O11 Cl1 O14 110.7(3) . . ?
O12 Cl1 O14 113.6(4) . . ?
O11 Cl1 O13 109.3(6) . . ?
O12 Cl1 O13 105.5(4) . . ?
O14 Cl1 O13 108.2(3) . . ?
O22 Cl2 O23 111.7(4) . . ?
O22 Cl2 O24 107.5(3) . . ?
O23 Cl2 O24 114.5(4) . . ?
O22 Cl2 O21 109.9(4) . . ?
O23 Cl2 O21 106.8(4) . . ?
O24 Cl2 O21 106.3(4) . . ?
O22 Cl2 Na2 121.7(3) . . ?
O23 Cl2 Na2 126.6(3) . . ?
O24 Cl2 Na2 49.7(3) . . ?
O21 Cl2 Na2 56.6(3) . . ?
Cl2 O21 Na2 98.2(3) . . ?
Cl2 O24 Na2 105.9(3) . . ?
O34' Cl3 O32' 110.1(9) . . ?
O32" Cl3 O31 113.1(6) . . ?
O34' Cl3 O31 113.6(8) . . ?
O32' Cl3 O31 111.4(8) . . ?
O33 Cl3 O31 108.0(4) . . ?
O32" Cl3 O33" 109.4(9) . . ?
O31 Cl3 O33" 108.4(8) . . ?
O33 Cl3 O32 109.8(6) . . ?
O31 Cl3 O32 109.1(5) . . ?
O33 Cl3 O34 111.2(5) . . ?
O31 Cl3 O34 109.1(4) . . ?
O32 Cl3 O34 109.5(5) . . ?
O32" Cl3 O34" 109.1(10) . . ?
O31 Cl3 O34" 108.0(9) . . ?
O33" Cl3 O34" 108.7(10) . . ?
O34' Cl3 O33' 107.1(9) . . ?
O32' Cl3 O33' 106.2(9) . . ?
O31 Cl3 O33' 107.9(7) . . ?
O41 Cl4 O44 117.6(8) . . ?
O41 Cl4 O42 111.4(8) . . ?
O44 Cl4 O42 104.5(8) . . ?
O41 Cl4 O43 107.6(8) . . ?
O44 Cl4 O43 106.5(8) . . ?
O42 Cl4 O43 108.8(8) . . ?
O43' Cl4' O42' 110.3(9) . . ?
O43' Cl4' O44' 110.9(10) . . ?
O42' Cl4' O44' 108.2(9) . . ?
O43' Cl4' O41 109.7(8) . . ?
O42' Cl4' O41 110.7(8) . . ?
O44' Cl4' O41 107.0(8) . . ?
O3ET C2ET C1ET 116.1(9) . . ?
C2ET O3ET C4ET 119.1(8) . . ?
C5ET C4ET O3ET 114.6(11) . . ?
O12M C7ME C12M 110(7) 2 2 ?
O12M C7ME C10M 112(5) 2 2 ?
O8M" C8ME O10M 125(2) . 2 ?
O8ME C8ME O10M 94(3) . 2 ?
O8M' C8ME O10M 114(3) . 2 ?
C11M O8M' C8ME 114(4) 2 . ?
O10M C10M C7ME 123(6) . 2_545 ?
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
Ni1 N3B 1.998(4) . y
Ni1 O6A 2.010(3) . y
Ni1 N3A 2.030(3) . y
Ni1 O7O 2.051(3) . y
Ni1 O6B 2.074(3) . y
Ni1 O7G 2.115(3) . y
Ni1 Na4 3.331(2) . ?
Ni2 N3D 1.996(3) . y
Ni2 O6C 2.019(3) . y
Ni2 N3C 2.025(3) . y
Ni2 O6D 2.027(3) . y
Ni2 O7P 2.067(3) . y
Ni2 O7R 2.127(3) . y
Ni2 Na3 3.286(2) . ?
Ni3 N3E 2.027(3) . y
Ni3 N3F 2.054(3) . y
Ni3 O6F 2.067(3) . y
Ni3 O7Q 2.071(3) . y
Ni3 O7B 2.072(3) . y
Ni3 O6E 2.075(3) . y
Ni4 N3G 2.021(3) . y
Ni4 N3H 2.035(3) . y
Ni4 O6G 2.047(3) . y
Ni4 O7F 2.055(3) . y
Ni4 O6H 2.063(3) . y
Ni4 O7N 2.098(3) . y
Ni4 Na4 3.590(2) . ?
Ni5 N3J 2.020(3) . y
Ni5 N3I 2.020(3) . y
Ni5 O6J 2.045(3) . y
Ni5 O6I 2.060(3) . y
Ni5 O7E 2.061(3) . y
Ni5 O7C 2.123(3) . y
Ni5 Na3 3.520(2) . ?
Ni6 N3K 2.019(3) . y
Ni6 N3L 2.041(3) . y
Ni6 O6L 2.067(3) . y
Ni6 O7H 2.068(3) . y
Ni6 O7D 2.069(3) . y
Ni6 O6K 2.071(3) . y
Ni7 N3M 2.014(3) . y
Ni7 N3N 2.023(3) . y
Ni7 O6N 2.026(2) . y
Ni7 O6M 2.027(3) . y
Ni7 O7K 2.095(3) . y
Ni7 O7A 2.134(3) . y
Ni7 Na4 3.317(2) . ?
Ni8 N3O 2.032(3) . y
Ni8 N3P 2.040(3) . y
Ni8 O7I 2.059(3) . y
Ni8 O7M 2.062(3) . y
Ni8 O6P 2.063(3) . y
Ni8 O6O 2.077(3) . y
Ni9 N3Q 2.014(3) . y
Ni9 O6R 2.019(3) . y
Ni9 N3R 2.023(3) . y
Ni9 O6Q 2.063(3) . y
Ni9 O7J 2.082(3) . y
Ni9 O7L 2.087(3) . y
Ni9 Na3 3.4296(18) . ?
Na1 O6L 2.335(3) . y
Na1 O6F 2.364(3) . y
Na1 O1ME 2.367(4) . y
Na1 O6H 2.421(3) . y
Na1 O6Q 2.459(3) . y
Na1 C5F 2.992(4) . y
Na1 C5L 3.090(4) . ?
Na1 Na3 3.774(2) . ?
Na1 Na4 3.969(2) . ?
Na2 O6O 2.373(3) . y
Na2 O6E 2.400(3) . y
Na2 O6I 2.414(3) . y
Na2 O6B 2.424(3) . y
Na2 O24 2.607(6) . y
Na2 O21 2.774(8) . y
Na2 C5E 2.939(4) . ?
Na2 C5O 3.010(4) . ?
Na2 C5I 3.075(4) . ?
Na2 Cl2 3.289(2) . ?
Na2 Na4 3.701(3) . ?
Na2 Na3 3.971(3) . ?
Na3 O1W' 2.246(18) . y
Na3 O6C 2.287(3) . y
Na3 O6R 2.288(3) . y
Na3 O6J 2.334(3) . y
Na3 O1W 2.392(3) . y
Na3 O6D 2.809(3) . ?
Na4 O6A 2.265(3) . y
Na4 O1W' 2.291(18) . y
Na4 O6N 2.302(3) . y
Na4 O6G 2.382(3) . y
Na4 O1W 2.404(4) . y
Na4 O6M 2.860(3) . ?
Na4 O6B 2.949(4) . ?
C11 C2B 1.486(7) . ?
C11 C2A 1.517(7) . ?
C2A N3A 1.463(6) . ?
N3A C4A 1.266(6) . ?
C4A C8A 1.492(6) . ?
C4A C5A 1.540(6) . ?
C5A O7A 1.242(5) . ?
C5A O6A 1.250(5) . ?
C2B N3B 1.483(5) . ?
N3B C4B 1.255(5) . ?
C4B C8B 1.489(7) . ?
C4B C5B 1.531(6) . ?
C5B O7B 1.249(5) . ?
C5B O6B 1.256(5) . ?
C12 C2D 1.509(7) . ?
C12 C2C 1.513(7) . ?
C2C N3C 1.470(6) . ?
N3C C4C 1.256(6) . ?
C4C C8C 1.498(6) . ?
C4C C5C 1.532(6) . ?
C5C O7C 1.244(5) . ?
C5C O6C 1.258(4) . ?
C2D N3D 1.468(5) . ?
N3D C4D 1.267(5) . ?
C4D C8D 1.481(6) . ?
C4D C5D 1.533(5) . ?
C5D O7D 1.250(4) . ?
C5D O6D 1.251(5) . ?
C13 C2E 1.477(8) . ?
C13 C2F 1.511(8) . ?
C13' C2E 1.37(2) . ?
C13' C2F 1.474(19) . ?
C2E N3E 1.456(5) . ?
N3E C4E 1.269(5) . ?
C4E C8E 1.489(6) . ?
C4E C5E 1.525(6) . ?
C5E O7E 1.240(5) . ?
C5E O6E 1.258(5) . ?
C2F N3F 1.460(5) . ?
N3F C4F 1.266(5) . ?
C4F C8F 1.505(6) . ?
C4F C5F 1.516(5) . ?
C5F O7F 1.231(5) . ?
C5F O6F 1.263(5) . ?
C14 C2H 1.506(6) . ?
C14 C2G 1.514(7) . ?
C2G N3G 1.464(5) . ?
N3G C4G 1.278(6) . ?
C4G C8G 1.483(7) . ?
C4G C5G 1.542(5) . ?
C5G O6G 1.247(5) . ?
C5G O7G 1.256(5) . ?
C2H N3H 1.469(5) . ?
N3H C4H 1.262(5) . ?
C4H C8H 1.493(5) . ?
C4H C5H 1.538(5) . ?
C5H O7H 1.240(5) . ?
C5H O6H 1.264(5) . ?
C15 C2J 1.475(9) . ?
C15 C2I 1.571(9) . ?
C15' C2J 1.484(12) . ?
C15' C2I 1.488(12) . ?
C2I N3I 1.460(5) . ?
N3I C4I 1.260(5) . ?
C4I C8I 1.500(5) . ?
C4I C5I 1.526(5) . ?
C5I O7I 1.247(5) . ?
C5I O6I 1.267(4) . ?
C2J N3J 1.461(5) . ?
N3J C4J 1.278(5) . ?
C4J C8J 1.492(6) . ?
C4J C5J 1.524(5) . ?
C5J O7J 1.254(5) . ?
C5J O6J 1.255(5) . ?
C16 C2K 1.508(7) . ?
C16 C2L 1.509(6) . ?
C2K N3K 1.478(5) . ?
N3K C4K 1.274(6) . ?
C4K C8K 1.487(6) . ?
C4K C5K 1.507(6) . ?
C5K O6K 1.250(5) . ?
C5K O7K 1.268(5) . ?
C2L N3L 1.465(5) . ?
N3L C4L 1.262(5) . ?
C4L C8L 1.493(5) . ?
C4L C5L 1.518(5) . ?
C5L O7L 1.249(5) . ?
C5L O6L 1.263(5) . ?
C17 C2M 1.515(9) . ?
C17 C2N 1.540(9) . ?
C17' C2N 1.504(14) . ?
C17' C2M 1.551(14) . ?
C2M N3M 1.462(5) . ?
N3M C4M 1.259(5) . ?
C4M C8M 1.490(6) . ?
C4M C5M 1.525(6) . ?
C5M O7M 1.243(5) . ?
C5M O6M 1.262(4) . ?
C2N N3N 1.459(5) . ?
N3N C4N 1.272(6) . ?
C4N C8N 1.490(6) . ?
C4N C5N 1.522(5) . ?
C5N O6N 1.247(4) . ?
C5N O7N 1.252(5) . ?
C18 C2O 1.457(9) . ?
C18 C2P 1.502(9) . ?
C18' C2O 1.386(14) . ?
C18' C2P 1.534(13) . ?
C2O N3O 1.479(5) . ?
N3O C4O 1.257(6) . ?
C4O C8O 1.494(6) . ?
C4O C5O 1.532(5) . ?
C5O O7O 1.249(5) . ?
C5O O6O 1.260(5) . ?
C2P N3P 1.482(5) . ?
N3P C4P 1.274(6) . ?
C4P C8P 1.492(6) . ?
C4P C5P 1.536(5) . ?
C5P O7P 1.242(5) . ?
C5P O6P 1.253(5) . ?
C19 C2R 1.497(8) . ?
C19 C2Q 1.508(8) . ?
C19' C2Q 1.42(2) . ?
C19' C2R 1.46(2) . ?
C2Q N3Q 1.475(5) . ?
N3Q C4Q 1.275(6) . ?
C4Q C8Q 1.491(6) . ?
C4Q C5Q 1.534(5) . ?
C5Q O7Q 1.250(5) . ?
C5Q O6Q 1.256(5) . ?
C2R N3R 1.471(5) . ?
N3R C4R 1.279(6) . ?
C4R C8R 1.498(7) . ?
C4R C5R 1.530(5) . ?
C5R O7R 1.246(5) . ?
C5R O6R 1.264(5) . ?
Cl1 O11 1.382(5) . ?
Cl1 O12 1.394(6) . ?
Cl1 O14 1.400(4) . ?
Cl1 O13 1.415(5) . ?
Cl2 O22 1.407(5) . ?
Cl2 O23 1.412(5) . ?
Cl2 O24 1.413(4) . ?
Cl2 O21 1.417(4) . ?
Cl3 O32" 1.396(8) . ?
Cl3 O34' 1.400(8) . ?
Cl3 O32' 1.402(9) . ?
Cl3 O33 1.409(6) . ?
Cl3 O31 1.415(4) . ?
Cl3 O33" 1.416(9) . ?
Cl3 O32 1.418(7) . ?
Cl3 O34 1.420(6) . ?
Cl3 O34" 1.424(9) . ?
Cl3 O33' 1.450(8) . ?
O41 Cl4 1.371(7) . ?
O41 Cl4' 1.454(8) . ?
Cl4 O44 1.410(8) . ?
Cl4 O42 1.426(8) . ?
Cl4 O43 1.434(8) . ?
O5ME C5ME 1.381(14) . ?
Cl4' O43' 1.393(9) . ?
Cl4' O42' 1.405(8) . ?
Cl4' O44' 1.414(9) . ?
O9ME C9ME 1.379(15) . ?
C6ME O6ME 1.392(13) . ?
C6ME O6M' 1.429(16) . ?
O6ME O6M' 1.56(4) . ?
O6M" C6M" 1.367(15) . ?
O1ME C1ME 1.416(6) . ?
C1ET C2ET 1.408(13) . ?
C2ET O3ET 1.344(10) . ?
O3ET C4ET 1.495(13) . ?
C4ET C5ET 1.311(14) . ?
C2ME O2ME 1.408(10) . ?
C3ME O3M' 1.325(13) . ?
C3ME O3ME 1.381(8) . ?
O4ME C4ME 1.473(12) . ?
O4M' C4M' 1.399(15) . ?
C7ME O7ME 1.387(15) . ?
C7ME C10M 1.50(8) 2 ?
O7ME C12M 1.50(9) 2 ?
O7ME O12M 1.52(4) 2 ?
C8ME O8M" 1.359(15) . ?
C8ME O8ME 1.389(16) . ?
C8ME O8M' 1.396(16) . ?
C10M O10M 1.385(16) . ?
O11M C11M 1.386(16) . ?
O11M O8M' 1.77(6) 2_545 ?
C11M O8M' 1.21(10) 2_545 ?
C12M O12M 1.394(16) . ?
C12M O7ME 1.50(9) 2_545 ?
O12M O7ME 1.52(4) 2_545 ?
