#------------------------------------------------------------------------------
#$Date: 2019-11-23 18:19:27 +0200 (Sat, 23 Nov 2019) $
#$Revision: 234405 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/49/7124979.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_7124979
loop_
_publ_author_name
'Xia, Qingchun'
'Liu, Yan'
'Li, Zijian'
'Gong, Wei'
'Cui, Yong'
_publ_section_title
;
 A Cr(salen)-based metal-organic framework as a versatile catalyst for
 efficient asymmetric transformations.
;
_journal_issue                   89
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              13167
_journal_page_last               13170
_journal_paper_doi               10.1039/c6cc06019f
_journal_volume                  52
_journal_year                    2016
_chemical_formula_moiety         'C127 H139 Cd2 Cr4 N8 Na5 O42'
_chemical_formula_sum            'C127 H139 Cd2 Cr4 N8 Na5 O42'
_chemical_formula_weight         2997.20
_space_group_crystal_system      orthorhombic
_space_group_IT_number           22
_space_group_name_Hall           'F 2 2'
_space_group_name_H-M_alt        'F 2 2 2'
_atom_sites_solution_hydrogens   geom
_audit_block_doi                 10.5517/cc1kmttt
_audit_creation_date             2016-09-12
_audit_creation_method
;
Olex2 1.2-dev
(compiled 2016.08.25 svn.r3337 for OlexSys, GUI svn.r3563)
;
_audit_update_record
;
2016-09-14 deposited with the CCDC.
2016-09-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   40.623(2)
_cell_length_b                   41.321(2)
_cell_length_c                   51.868(3)
_cell_measurement_reflns_used    9428
_cell_measurement_temperature    116(2)
_cell_measurement_theta_max      25.75
_cell_measurement_theta_min      2.30
_cell_volume                     87065(8)
_computing_cell_refinement       'Bruker Apex2'
_computing_data_collection       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_temperature      116.15
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0585
_diffrn_reflns_av_unetI/netI     0.0651
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -43
_diffrn_reflns_limit_l_max       52
_diffrn_reflns_limit_l_min       -54
_diffrn_reflns_number            116878
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        55.013
_diffrn_reflns_theta_max         55.013
_diffrn_reflns_theta_min         1.747
_exptl_absorpt_coefficient_mu    3.667
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    0.915
_exptl_crystal_description       block
_exptl_crystal_F_000             24640
_exptl_crystal_preparation       ', '
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.773
_refine_diff_density_min         -0.327
_refine_diff_density_rms         0.062
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.277(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1606
_refine_ls_number_reflns         26170
_refine_ls_number_restraints     2010
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.1186
_refine_ls_R_factor_gt           0.0650
_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)+(0.1079P)²+433.5902P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1767
_refine_ls_wR_factor_ref         0.2161
_reflns_Friedel_coverage         0.911
_reflns_Friedel_fraction_full    0.983
_reflns_Friedel_fraction_max     0.983
_reflns_number_gt                15111
_reflns_number_total             26170
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6cc06019f2.cif
_cod_data_source_block           1
_cod_original_cell_volume        87065(7)
_cod_database_code               7124979
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.898
_shelx_estimated_absorpt_t_min   0.758
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.723(13) 0.277(13)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Fixed Sof: H12D(0.5) H12E(0.5) H12F(0.5) H12G(0.5) H12H(0.5) H12I(0.5)
5.a Ternary CH refined with riding coordinates:
 C1(H1), C2(H2), C31(H31), C32(H32), C61(H61), C62(H62), C91(H91), C92(H92)
5.b Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B), C33(H33A,H33B), C34(H34A,
 H34B), C35(H35A,H35B), C36(H36A,H36B), C63(H63A,H63B), C64(H64A,H64B),
 C65(H65A,H65B), C66(H66A,H66B), C93(H93A,H93B), C94(H94A,H94B), C95(H95A,H95B),
  C96(H96A,H96B)
5.c Me refined with riding coordinates:
 C15(H15A,H15B,H15C), C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C28(H28A,H28B,
 H28C), C30(H30A,H30B,H30C), C46(H46A,H46B,H46C), C58(H58A,H58B,H58C), C59(H59A,
 H59B,H59C), C60(H60A,H60B,H60C), C76(H76A,H76B,H76C), C78(H78A,H78B,H78C),
 C89(H89A,H89B,H89C), C90(H90A,H90B,H90C), C106(H10A,H10B,H10C), C107(H10D,H10E,
 H10F), C108(H10G,H10H,H10I), C118(H11A,H11B,H11C), C119(H11D,H11E,H11F),
 C120(H12A,H12B,H12C), C122(H12D,H12E,H12F), C124(H12G,H12H,H12I)
5.d Aromatic/amide H refined with riding coordinates:
 C7(H7), C9(H9), C11(H11), C19(H19), C21(H21), C23(H23), C37(H37), C41(H41),
 C39(H39), C49(H49), C53(H53), C51(H51), C67(H67), C71(H71), C69(H69), C79(H79),
  C83(H83), C85(H85), C97(H97), C99(H99), C101(H101), C109(H109), C113(H113),
 C111(H111)
5.e Fitted hexagon refined as free rotating group:
 C8(C9,C10,C11,C12,C13), C21(C22,C23,C24,C25,C20), C40(C41,C42,C43,C38,C39),
 C53(C54,C55,C50,C51,C52), C72(C71,C70,C69,C68,C73), C83(C82,C81,C80,C85,C84),
 C98(C99,C100,C101,C102,C103), C115(C114,C113,C112,C111,C110)
5.f Idealised Me refined as rotating group:
 C29(H29A,H29B,H29C), C47(H47A,H47B,H47C), C48(H48A,H48B,H48C), C77(H77A,H77B,
 H77C), C88(H88A,H88B,H88C)
;
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'x, -y, -z'
'-x, y, -z'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'x, -y+1/2, -z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'x+1/2, -y, -z+1/2'
'-x+1/2, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'x+1/2, -y+1/2, -z'
'-x+1/2, y+1/2, -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
Cd1 Cd 0.50095(3) 0.73700(3) 0.32000(2) 0.0704(4) Uani 1 1 d . U . . .
Cd2 Cd 0.24921(3) 0.48631(3) 0.56973(2) 0.0698(4) Uani 1 1 d . U . . .
Cr1 Cr 0.38181(8) 0.87080(8) 0.19614(6) 0.0890(11) Uani 1 1 d . U . . .
Cr2 Cr 0.61816(8) 0.60793(9) 0.19201(7) 0.0994(12) Uani 1 1 d . U . . .
Cr3 Cr 0.36828(8) 0.61969(7) 0.44598(6) 0.0801(10) Uani 1 1 d . U . . .
Cr4 Cr 0.13154(9) 0.36053(9) 0.44199(7) 0.1045(12) Uani 1 1 d . U . . .
Na1 Na 0.5241(2) 0.7500 0.2500 0.092(3) Uani 1 2 d S TU P . .
Na2 Na 0.56509(13) 0.70297(19) 0.35762(11) 0.104(2) Uani 1 1 d . U . . .
Na3 Na 0.58839(19) 0.75642(19) 0.31395(13) 0.107(2) Uani 1 1 d . U . . .
Na4 Na 0.16133(16) 0.5058(2) 0.56388(13) 0.106(2) Uani 1 1 d . U . . .
Na5 Na 0.33363(15) 0.47881(18) 0.58038(14) 0.118(2) Uani 1 1 d . U . . .
Na6 Na 0.2243(2) 0.5000 0.5000 0.084(3) Uani 1 2 d S TU P . .
O1 O 0.3374(3) 0.8841(3) 0.1928(2) 0.117(5) Uani 1 1 d . U . . .
O1W O 0.6296(3) 0.6493(3) 0.1767(2) 0.104(4) Uani 1 1 d . U . . .
O2 O 0.3747(3) 0.8430(3) 0.2249(2) 0.100(4) Uani 1 1 d . U . . .
O2W O 0.6016(3) 0.5664(3) 0.2060(3) 0.139(5) Uani 1 1 d . U . . .
O3 O 0.2843(3) 0.9567(3) 0.0946(2) 0.084(4) Uani 1 1 d . U . . .
O3W O 0.3666(4) 0.6620(3) 0.4638(3) 0.135(5) Uani 1 1 d . U . . .
O4 O 0.2386(4) 0.9503(3) 0.1144(2) 0.106(4) Uani 1 1 d . U . . .
O4W O 0.3261(5) 0.5239(6) 0.6123(4) 0.260(9) Uani 1 1 d . U . . .
O5 O 0.4926(3) 0.7725(3) 0.2831(2) 0.094(4) Uani 1 1 d . U . . .
O5W O 0.5764(6) 0.7080(8) 0.4052(4) 0.301(11) Uani 1 1 d . U . . .
O6 O 0.4498(3) 0.7554(3) 0.3058(2) 0.097(4) Uani 1 1 d . U . . .
O6W O 0.5852(5) 0.6412(5) 0.3571(4) 0.230(8) Uani 1 1 d . U . . .
O7 O 0.6604(3) 0.5916(4) 0.1883(3) 0.119(4) Uani 1 1 d . U . . .
O7W O 0.1288(5) 0.4761(5) 0.6024(3) 0.196(7) Uani 1 1 d . U . . .
O8 O 0.6238(3) 0.6243(3) 0.2268(2) 0.111(4) Uani 1 1 d . U . . .
O9 O 0.7083(3) 0.5172(3) 0.0880(2) 0.093(4) Uani 1 1 d . U . . .
O10 O 0.7548(4) 0.5267(3) 0.1064(2) 0.113(5) Uani 1 1 d . U . . .
O11 O 0.5157(3) 0.7047(3) 0.2878(2) 0.084(3) Uani 1 1 d . U . . .
O12 O 0.5553(3) 0.7047(3) 0.3151(2) 0.098(4) Uani 1 1 d . U . . .
O13 O 0.4149(3) 0.6254(3) 0.4395(2) 0.104(4) Uani 1 1 d . U . . .
O14 O 0.3745(3) 0.5990(3) 0.4784(2) 0.091(4) Uani 1 1 d . U . . .
O15 O 0.4638(3) 0.7100(3) 0.3432(2) 0.095(4) Uani 1 1 d . U . . .
O16 O 0.5112(4) 0.7008(4) 0.3660(3) 0.131(5) Uani 1 1 d . U . . .
O17 O 0.2576(3) 0.5215(3) 0.5308(2) 0.091(3) Uani 1 1 d . U . . .
O18 O 0.2996(3) 0.5036(3) 0.5527(2) 0.102(4) Uani 1 1 d . U . . .
O19 O 0.1237(3) 0.3734(3) 0.4761(3) 0.118(4) Uani 1 1 d . U . . .
O20 O 0.0848(3) 0.3519(4) 0.4340(2) 0.128(5) Uani 1 1 d . U . . .
O21 O 0.2334(3) 0.4519(3) 0.5352(2) 0.093(4) Uani 1 1 d . U . . .
O22 O 0.1929(3) 0.4546(3) 0.5639(2) 0.099(4) Uani 1 1 d . U . . .
O23 O 0.0428(3) 0.2679(3) 0.3378(2) 0.102(4) Uani 1 1 d . U . . .
O24 O -0.0055(4) 0.2791(3) 0.3555(3) 0.120(5) Uani 1 1 d . U . . .
O25 O 0.5784(3) 0.7566(3) 0.2710(2) 0.108(4) Uani 1 1 d . U . . .
O26 O 0.1712(3) 0.4945(4) 0.4796(2) 0.109(4) Uani 1 1 d . U . . .
O27H O 0.6185(4) 0.7260(4) 0.3456(3) 0.158(6) Uani 1 1 d . U . . .
O28 O 0.3676(3) 0.4239(3) 0.5720(2) 0.098(4) Uani 1 1 d . U . . .
O29 O 0.3741(4) 0.8318(4) 0.1706(3) 0.131(5) Uani 1 1 d . U . . .
O30 O 0.3930(4) 0.9095(4) 0.2186(3) 0.131(4) Uani 1 1 d . U . . .
O31H O 0.6295(4) 0.8064(4) 0.3200(3) 0.146(5) Uani 1 1 d . U . . .
O32 O 0.1393(5) 0.3127(4) 0.4547(4) 0.175(6) Uani 1 1 d . U . . .
O33 O 0.1198(4) 0.4561(3) 0.4264(3) 0.127(5) Uani 1 1 d . U . . .
O34 O 0.3869(4) 0.4673(3) 0.5907(3) 0.132(4) Uani 1 1 d . U . . .
O35 O 0.1282(4) 0.4056(4) 0.4297(4) 0.160(6) Uani 1 1 d . U . . .
N1 N 0.4294(3) 0.8610(4) 0.1963(3) 0.085(4) Uani 1 1 d . U . . .
N2 N 0.3948(4) 0.8993(4) 0.1669(3) 0.095(4) Uani 1 1 d . U . . .
N3 N 0.5713(4) 0.6235(4) 0.1915(3) 0.098(4) Uani 1 1 d . U . . .
N4 N 0.6047(4) 0.5903(4) 0.1582(3) 0.102(5) Uani 1 1 d . U . . .
N5 N 0.3199(3) 0.6148(3) 0.4486(2) 0.077(4) Uani 1 1 d . U . . .
N6 N 0.3556(3) 0.6408(4) 0.4122(3) 0.089(4) Uani 1 1 d . U . . .
N7 N 0.1430(4) 0.3476(4) 0.4050(3) 0.092(4) Uani 1 1 d . U . . .
N8 N 0.1794(4) 0.3692(4) 0.4444(3) 0.102(5) Uani 1 1 d . U . . .
C1 C 0.4470(4) 0.8746(4) 0.1735(3) 0.087(5) Uani 1 1 d . U . . .
H1 H 0.4429 0.8583 0.1596 0.104 Uiso 1 1 calc R . . . .
C2 C 0.4302(4) 0.9037(5) 0.1642(3) 0.098(5) Uani 1 1 d . U . . .
H2 H 0.4355 0.9203 0.1776 0.117 Uiso 1 1 calc R . . . .
C3 C 0.4443(5) 0.9173(5) 0.1403(3) 0.110(7) Uani 1 1 d . U . . .
H3A H 0.4336 0.9383 0.1365 0.132 Uiso 1 1 calc R . . . .
H3B H 0.4396 0.9024 0.1258 0.132 Uiso 1 1 calc R . . . .
C4 C 0.4822(4) 0.9224(5) 0.1424(4) 0.125(7) Uani 1 1 d . U . . .
H4A H 0.4909 0.9299 0.1255 0.150 Uiso 1 1 calc R . . . .
H4B H 0.4869 0.9395 0.1553 0.150 Uiso 1 1 calc R . . . .
C5 C 0.4994(5) 0.8917(5) 0.1501(4) 0.120(7) Uani 1 1 d . U . . .
H5A H 0.5230 0.8962 0.1529 0.144 Uiso 1 1 calc R . . . .
H5B H 0.4976 0.8759 0.1358 0.144 Uiso 1 1 calc R . . . .
C6 C 0.4845(4) 0.8761(5) 0.1753(4) 0.116(7) Uani 1 1 d . U . . .
H6A H 0.4935 0.8541 0.1776 0.139 Uiso 1 1 calc R . . . .
H6B H 0.4909 0.8893 0.1904 0.139 Uiso 1 1 calc R . . . .
C7 C 0.3742(4) 0.9126(5) 0.1514(3) 0.093(6) Uani 1 1 d . U . . .
H7 H 0.3834 0.9228 0.1367 0.112 Uiso 1 1 calc R . . . .
C8 C 0.3389(2) 0.9141(4) 0.1536(2) 0.098(6) Uani 1 1 d . U . . .
C9 C 0.3222(3) 0.9299(3) 0.1338(2) 0.103(7) Uani 1 1 d G U . . .
H9 H 0.3342 0.9393 0.1200 0.124 Uiso 1 1 calc R . . . .
C10 C 0.2881(3) 0.9318(3) 0.1343(2) 0.088(6) Uani 1 1 d G U . . .
C11 C 0.2705(2) 0.9179(4) 0.1545(3) 0.128(9) Uani 1 1 d G U . . .
H11 H 0.2472 0.9193 0.1548 0.154 Uiso 1 1 calc R . . . .
C12 C 0.2872(3) 0.9022(4) 0.1742(2) 0.159(9) Uani 1 1 d G U . . .
C13 C 0.3213(3) 0.9002(4) 0.1738(2) 0.151(11) Uani 1 1 d G U . . .
C14 C 0.2690(6) 0.8935(10) 0.1994(6) 0.190(9) Uani 1 1 d . U . . .
C15 C 0.2326(5) 0.9038(7) 0.1986(4) 0.183(11) Uani 1 1 d . U . . .
H15A H 0.2221 0.8949 0.1832 0.275 Uiso 1 1 calc R . . . .
H15B H 0.2213 0.8957 0.2140 0.275 Uiso 1 1 calc R . . . .
H15C H 0.2312 0.9275 0.1982 0.275 Uiso 1 1 calc R . . . .
C16 C 0.2838(6) 0.9078(8) 0.2233(5) 0.220(11) Uani 1 1 d . U . . .
H16A H 0.3071 0.9016 0.2244 0.330 Uiso 1 1 calc R . . . .
H16B H 0.2820 0.9314 0.2227 0.330 Uiso 1 1 calc R . . . .
H16C H 0.2721 0.8996 0.2385 0.330 Uiso 1 1 calc R . . . .
C17 C 0.2699(7) 0.8558(9) 0.1985(6) 0.239(12) Uani 1 1 d . U . . .
H17A H 0.2598 0.8482 0.1824 0.359 Uiso 1 1 calc R . . . .
H17B H 0.2928 0.8484 0.1993 0.359 Uiso 1 1 calc R . . . .
H17C H 0.2577 0.8470 0.2132 0.359 Uiso 1 1 calc R . . . .
C18 C 0.2686(5) 0.9471(4) 0.1139(3) 0.072(4) Uani 1 1 d . U . . .
C19 C 0.4453(4) 0.8420(5) 0.2101(3) 0.101(7) Uani 1 1 d . U . . .
H19 H 0.4677 0.8377 0.2062 0.121 Uiso 1 1 calc R . . . .
C21 C 0.4501(2) 0.8063(3) 0.2489(2) 0.080(5) Uani 1 1 d . U . . .
H21 H 0.4728 0.8046 0.2445 0.096 Uiso 1 1 calc R . . . .
C22 C 0.4380(3) 0.7900(3) 0.2703(2) 0.089(5) Uani 1 1 d G U . . .
C23 C 0.4049(3) 0.7924(3) 0.27672(19) 0.098(6) Uani 1 1 d G U . . .
H23 H 0.3966 0.7813 0.2914 0.117 Uiso 1 1 calc R . . . .
C24 C 0.3839(2) 0.8112(3) 0.2617(2) 0.128(8) Uani 1 1 d G U . . .
C25 C 0.3960(3) 0.8275(3) 0.2403(2) 0.085(6) Uani 1 1 d G U . . .
C20 C 0.4292(3) 0.8251(3) 0.23389(18) 0.079(5) Uani 1 1 d G U . . .
C26 C 0.4635(5) 0.7713(5) 0.2871(4) 0.090(5) Uani 1 1 d . U . . .
C27 C 0.3450(7) 0.8117(9) 0.2686(6) 0.184(9) Uani 1 1 d . U . . .
C28 C 0.3256(6) 0.8057(8) 0.2495(7) 0.214(11) Uani 1 1 d . U . . .
H28A H 0.3317 0.8194 0.2349 0.322 Uiso 1 1 calc R . . . .
H28B H 0.3276 0.7829 0.2446 0.322 Uiso 1 1 calc R . . . .
H28C H 0.3029 0.8103 0.2546 0.322 Uiso 1 1 calc R . . . .
C29 C 0.3401(7) 0.8504(8) 0.2750(5) 0.212(11) Uani 1 1 d . U . . .
H29A H 0.3596 0.8586 0.2840 0.318 Uiso 1 1 calc GR . . . .
H29B H 0.3207 0.8533 0.2860 0.318 Uiso 1 1 calc GR . . . .
H29C H 0.3371 0.8624 0.2589 0.318 Uiso 1 1 calc GR . . . .
C30 C 0.3414(5) 0.7938(8) 0.2944(5) 0.216(12) Uani 1 1 d . U . . .
H30A H 0.3582 0.8015 0.3065 0.324 Uiso 1 1 calc R . . . .
H30B H 0.3195 0.7979 0.3016 0.324 Uiso 1 1 calc R . . . .
H30C H 0.3443 0.7705 0.2916 0.324 Uiso 1 1 calc R . . . .
C31 C 0.5550(4) 0.6201(5) 0.1676(3) 0.104(6) Uani 1 1 d . U . . .
H31 H 0.5630 0.6384 0.1567 0.124 Uiso 1 1 calc R . . . .
C32 C 0.5703(5) 0.5897(6) 0.1563(4) 0.130(7) Uani 1 1 d . U . . .
H32 H 0.5622 0.5709 0.1667 0.156 Uiso 1 1 calc R . . . .
C33 C 0.5554(4) 0.5852(5) 0.1254(4) 0.113(7) Uani 1 1 d . U . . .
H33A H 0.5617 0.6037 0.1144 0.136 Uiso 1 1 calc R . . . .
H33B H 0.5635 0.5649 0.1175 0.136 Uiso 1 1 calc R . . . .
C34 C 0.5185(5) 0.5840(7) 0.1297(4) 0.170(10) Uani 1 1 d . U . . .
H34A H 0.5133 0.5667 0.1422 0.204 Uiso 1 1 calc R . . . .
H34B H 0.5075 0.5787 0.1132 0.204 Uiso 1 1 calc R . . . .
C35 C 0.5049(6) 0.6163(7) 0.1399(5) 0.184(11) Uani 1 1 d . U . . .
H35A H 0.4806 0.6154 0.1409 0.221 Uiso 1 1 calc R . . . .
H35B H 0.5110 0.6341 0.1280 0.221 Uiso 1 1 calc R . . . .
C36 C 0.5203(5) 0.6231(8) 0.1682(4) 0.172(11) Uani 1 1 d . U . . .
H36A H 0.5141 0.6451 0.1739 0.206 Uiso 1 1 calc R . . . .
H36B H 0.5110 0.6074 0.1806 0.206 Uiso 1 1 calc R . . . .
C37 C 0.6236(5) 0.5783(5) 0.1413(3) 0.099(6) Uani 1 1 d . U . . .
H37 H 0.6139 0.5720 0.1254 0.119 Uiso 1 1 calc R . . . .
C40 C 0.7084(3) 0.5488(3) 0.1264(2) 0.082(5) Uani 1 1 d . U . . .
C41 C 0.7256(2) 0.5568(3) 0.1487(3) 0.103(6) Uani 1 1 d G U . . .
H41 H 0.7482 0.5511 0.1503 0.124 Uiso 1 1 calc R . . . .
C42 C 0.7097(3) 0.5730(3) 0.1686(2) 0.107(6) Uani 1 1 d G U . . .
C43 C 0.6767(3) 0.5812(3) 0.1663(2) 0.121(8) Uani 1 1 d G U . . .
C38 C 0.6595(2) 0.5732(3) 0.1440(3) 0.095(6) Uani 1 1 d G U . . .
C39 C 0.6753(3) 0.5570(3) 0.1241(2) 0.095(6) Uani 1 1 d G U . . .
H39 H 0.6635 0.5515 0.1088 0.114 Uiso 1 1 calc R . . . .
C44 C 0.7244(5) 0.5305(4) 0.1062(4) 0.081(5) Uani 1 1 d . U . . .
C45 C 0.7296(5) 0.5790(7) 0.1939(4) 0.133(7) Uani 1 1 d . U . . .
C46 C 0.7292(5) 0.6180(6) 0.1985(4) 0.161(8) Uani 1 1 d . U . . .
H46A H 0.7391 0.6288 0.1836 0.241 Uiso 1 1 calc R . . . .
H46B H 0.7064 0.6253 0.2005 0.241 Uiso 1 1 calc R . . . .
H46C H 0.7417 0.6232 0.2141 0.241 Uiso 1 1 calc R . . . .
C47 C 0.7140(5) 0.5620(7) 0.2171(4) 0.169(9) Uani 1 1 d . U . . .
H47A H 0.7314 0.5541 0.2286 0.253 Uiso 1 1 calc GR . . . .
H47B H 0.7008 0.5437 0.2111 0.253 Uiso 1 1 calc GR . . . .
H47C H 0.7000 0.5772 0.2264 0.253 Uiso 1 1 calc GR . . . .
C48 C 0.7675(5) 0.5692(7) 0.1925(5) 0.185(10) Uani 1 1 d . U . . .
H48A H 0.7791 0.5782 0.2075 0.278 Uiso 1 1 calc GR . . . .
H48B H 0.7772 0.5779 0.1767 0.278 Uiso 1 1 calc GR . . . .
H48C H 0.7695 0.5456 0.1926 0.278 Uiso 1 1 calc GR . . . .
C49 C 0.5582(4) 0.6429(5) 0.2089(3) 0.091(5) Uani 1 1 d . U . . .
H49 H 0.5375 0.6524 0.2052 0.109 Uiso 1 1 calc R . . . .
C53 C 0.5971(3) 0.6668(3) 0.28343(19) 0.097(6) Uani 1 1 d . U . . .
H53 H 0.6049 0.6723 0.3001 0.116 Uiso 1 1 calc R . . . .
C54 C 0.6178(2) 0.6512(3) 0.2661(3) 0.110(6) Uani 1 1 d G U . . .
C55 C 0.6064(3) 0.6432(3) 0.2416(2) 0.115(7) Uani 1 1 d G U . . .
C50 C 0.5743(3) 0.6508(3) 0.23455(19) 0.096(6) Uani 1 1 d G U . . .
C51 C 0.5536(2) 0.6664(3) 0.2519(2) 0.086(5) Uani 1 1 d G U . . .
H51 H 0.5317 0.6716 0.2470 0.104 Uiso 1 1 calc R . . . .
C52 C 0.5650(3) 0.6744(3) 0.2763(2) 0.093(6) Uani 1 1 d G U . . .
C56 C 0.5438(5) 0.6960(4) 0.2944(3) 0.076(4) Uani 1 1 d . U . . .
C57 C 0.6504(6) 0.6380(7) 0.2768(5) 0.157(8) Uani 1 1 d . U . . .
C58 C 0.6771(5) 0.6517(7) 0.2601(4) 0.173(9) Uani 1 1 d . U . . .
H58A H 0.6737 0.6447 0.2423 0.259 Uiso 1 1 calc R . . . .
H58B H 0.6765 0.6754 0.2610 0.259 Uiso 1 1 calc R . . . .
H58C H 0.6985 0.6439 0.2662 0.259 Uiso 1 1 calc R . . . .
C59 C 0.6548(6) 0.6010(7) 0.2768(5) 0.187(9) Uani 1 1 d . U . . .
H59A H 0.6377 0.5912 0.2876 0.281 Uiso 1 1 calc R . . . .
H59B H 0.6529 0.5928 0.2592 0.281 Uiso 1 1 calc R . . . .
H59C H 0.6765 0.5956 0.2838 0.281 Uiso 1 1 calc R . . . .
C60 C 0.6571(6) 0.6497(7) 0.3044(4) 0.180(10) Uani 1 1 d . U . . .
H60A H 0.6401 0.6412 0.3160 0.269 Uiso 1 1 calc R . . . .
H60B H 0.6787 0.6420 0.3101 0.269 Uiso 1 1 calc R . . . .
H60C H 0.6567 0.6734 0.3049 0.269 Uiso 1 1 calc R . . . .
C61 C 0.3019(4) 0.6378(5) 0.4312(4) 0.107(6) Uani 1 1 d . U . . .
H61 H 0.3043 0.6600 0.4388 0.129 Uiso 1 1 calc R . . . .
C62 C 0.3198(4) 0.6377(5) 0.4067(3) 0.105(6) Uani 1 1 d . U . . .
H62 H 0.3164 0.6159 0.3987 0.126 Uiso 1 1 calc R . . . .
C63 C 0.3060(4) 0.6630(5) 0.3877(3) 0.106(6) Uani 1 1 d . U . . .
H63A H 0.3098 0.6851 0.3946 0.127 Uiso 1 1 calc R . . . .
H63B H 0.3173 0.6611 0.3709 0.127 Uiso 1 1 calc R . . . .
C64 C 0.2696(4) 0.6572(6) 0.3844(4) 0.148(9) Uani 1 1 d . U . . .
H64A H 0.2605 0.6743 0.3731 0.178 Uiso 1 1 calc R . . . .
H64B H 0.2664 0.6362 0.3756 0.178 Uiso 1 1 calc R . . . .
C65 C 0.2516(5) 0.6570(6) 0.4084(4) 0.159(9) Uani 1 1 d . U . . .
H65A H 0.2282 0.6519 0.4049 0.190 Uiso 1 1 calc R . . . .
H65B H 0.2525 0.6789 0.4162 0.190 Uiso 1 1 calc R . . . .
C66 C 0.2658(4) 0.6315(5) 0.4284(4) 0.109(6) Uani 1 1 d . U . . .
H66A H 0.2547 0.6338 0.4453 0.131 Uiso 1 1 calc R . . . .
H66B H 0.2621 0.6092 0.4221 0.131 Uiso 1 1 calc R . . . .
C67 C 0.3767(4) 0.6559(5) 0.3975(3) 0.092(6) Uani 1 1 d . U . . .
H67 H 0.3680 0.6663 0.3826 0.110 Uiso 1 1 calc R . . . .
C72 C 0.4625(3) 0.6498(3) 0.42439(19) 0.110(7) Uani 1 1 d . U . . .
C71 C 0.4791(2) 0.6683(3) 0.4062(2) 0.100(6) Uani 1 1 d G U . . .
H71 H 0.5022 0.6717 0.4078 0.120 Uiso 1 1 calc R . . . .
C70 C 0.4621(3) 0.6818(3) 0.38561(19) 0.084(5) Uani 1 1 d G U . . .
C69 C 0.4284(3) 0.6768(3) 0.38324(17) 0.070(5) Uani 1 1 d G U . . .
H69 H 0.4167 0.6861 0.3692 0.084 Uiso 1 1 calc R . . . .
C68 C 0.4117(2) 0.6583(3) 0.4014(2) 0.071(4) Uani 1 1 d G U . . .
C73 C 0.4288(3) 0.6448(3) 0.42202(19) 0.076(4) Uani 1 1 d G U . . .
C74 C 0.4802(5) 0.6983(5) 0.3632(4) 0.098(6) Uani 1 1 d . U . . .
C75 C 0.4842(6) 0.6348(8) 0.4465(5) 0.162(8) Uani 1 1 d . U . . .
C76 C 0.4715(6) 0.6407(8) 0.4726(5) 0.195(10) Uani 1 1 d . U . . .
H76A H 0.4476 0.6373 0.4728 0.293 Uiso 1 1 calc R . . . .
H76B H 0.4820 0.6257 0.4847 0.293 Uiso 1 1 calc R . . . .
H76C H 0.4764 0.6630 0.4777 0.293 Uiso 1 1 calc R . . . .
C77 C 0.4808(5) 0.5988(7) 0.4454(6) 0.195(10) Uani 1 1 d . U . . .
H77A H 0.4913 0.5906 0.4297 0.293 Uiso 1 1 calc GR . . . .
H77B H 0.4574 0.5930 0.4453 0.293 Uiso 1 1 calc GR . . . .
H77C H 0.4914 0.5891 0.4605 0.293 Uiso 1 1 calc GR . . . .
C78 C 0.5201(6) 0.6390(8) 0.4434(6) 0.224(12) Uani 1 1 d . U . . .
H78A H 0.5263 0.6346 0.4255 0.335 Uiso 1 1 calc R . . . .
H78B H 0.5262 0.6613 0.4478 0.335 Uiso 1 1 calc R . . . .
H78C H 0.5318 0.6240 0.4549 0.335 Uiso 1 1 calc R . . . .
C79 C 0.3067(4) 0.5940(4) 0.4647(3) 0.076(4) Uani 1 1 d . U . . .
H79 H 0.2838 0.5903 0.4626 0.091 Uiso 1 1 calc R . . . .
C83 C 0.3444(3) 0.5408(3) 0.52480(19) 0.096(6) Uani 1 1 d . U . . .
H83 H 0.3523 0.5283 0.5389 0.116 Uiso 1 1 calc R . . . .
C82 C 0.3659(2) 0.5602(3) 0.5108(2) 0.082(5) Uani 1 1 d G U . . .
C81 C 0.3543(3) 0.5784(3) 0.4902(2) 0.076(5) Uani 1 1 d G U . . .
C80 C 0.3212(3) 0.5773(3) 0.48361(18) 0.076(5) Uani 1 1 d G U . . .
C85 C 0.29966(19) 0.5578(3) 0.4976(2) 0.083(5) Uani 1 1 d G U . . .
H85 H 0.2770 0.5570 0.4930 0.100 Uiso 1 1 calc R . . . .
C84 C 0.3113(3) 0.5396(3) 0.5182(2) 0.089(5) Uani 1 1 d G U . . .
C86 C 0.2897(5) 0.5220(4) 0.5346(3) 0.082(5) Uani 1 1 d . U . . .
C87 C 0.4013(6) 0.5642(8) 0.5200(5) 0.158(8) Uani 1 1 d . U . . .
C88 C 0.4118(7) 0.5959(7) 0.5277(5) 0.194(10) Uani 1 1 d . U . . .
H88A H 0.4160 0.5961 0.5464 0.291 Uiso 1 1 calc GR . . . .
H88B H 0.3946 0.6117 0.5236 0.291 Uiso 1 1 calc GR . . . .
H88C H 0.4321 0.6016 0.5185 0.291 Uiso 1 1 calc GR . . . .
C89 C 0.4259(5) 0.5483(7) 0.4964(5) 0.190(9) Uani 1 1 d . U . . .
H89A H 0.4179 0.5267 0.4918 0.285 Uiso 1 1 calc R . . . .
H89B H 0.4254 0.5624 0.4812 0.285 Uiso 1 1 calc R . . . .
H89C H 0.4486 0.5466 0.5028 0.285 Uiso 1 1 calc R . . . .
C90 C 0.4117(6) 0.5374(7) 0.5415(4) 0.207(11) Uani 1 1 d . U . . .
H90A H 0.4043 0.5159 0.5358 0.310 Uiso 1 1 calc R . . . .
H90B H 0.4357 0.5373 0.5434 0.310 Uiso 1 1 calc R . . . .
H90C H 0.4014 0.5427 0.5580 0.310 Uiso 1 1 calc R . . . .
C91 C 0.1792(4) 0.3575(5) 0.3993(4) 0.111(6) Uani 1 1 d . U . . .
H91 H 0.1792 0.3811 0.3949 0.134 Uiso 1 1 calc R . . . .
C92 C 0.1975(4) 0.3538(6) 0.4231(4) 0.123(6) Uani 1 1 d . U . . .
H92 H 0.1986 0.3301 0.4269 0.147 Uiso 1 1 calc R . . . .
C93 C 0.2332(4) 0.3652(6) 0.4172(4) 0.120(7) Uani 1 1 d . U . . .
H93A H 0.2327 0.3888 0.4137 0.144 Uiso 1 1 calc R . . . .
H93B H 0.2468 0.3619 0.4328 0.144 Uiso 1 1 calc R . . . .
C94 C 0.2490(6) 0.3496(7) 0.3961(4) 0.161(9) Uani 1 1 d . U . . .
H94A H 0.2537 0.3268 0.4009 0.194 Uiso 1 1 calc R . . . .
H94B H 0.2703 0.3604 0.3927 0.194 Uiso 1 1 calc R . . . .
C95 C 0.2294(4) 0.3501(6) 0.3731(4) 0.139(8) Uani 1 1 d . U . . .
H95A H 0.2388 0.3346 0.3605 0.166 Uiso 1 1 calc R . . . .
H95B H 0.2304 0.3720 0.3654 0.166 Uiso 1 1 calc R . . . .
C96 C 0.1926(4) 0.3409(5) 0.3783(4) 0.111(6) Uani 1 1 d . U . . .
H96A H 0.1795 0.3458 0.3627 0.133 Uiso 1 1 calc R . . . .
H96B H 0.1911 0.3174 0.3816 0.133 Uiso 1 1 calc R . . . .
C97 C 0.1939(4) 0.3834(4) 0.4634(3) 0.091(5) Uani 1 1 d . U . . .
H97 H 0.2170 0.3863 0.4623 0.110 Uiso 1 1 calc R . . . .
C98 C 0.1780(3) 0.3951(3) 0.48585(19) 0.085(5) Uani 1 1 d . U . . .
C99 C 0.1974(2) 0.4135(3) 0.5023(2) 0.094(6) Uani 1 1 d G U . . .
H99 H 0.2197 0.4179 0.4980 0.112 Uiso 1 1 calc R . . . .
C100 C 0.1842(3) 0.4255(3) 0.5251(2) 0.077(5) Uani 1 1 d G U . . .
C101 C 0.1516(3) 0.4191(3) 0.5314(2) 0.115(7) Uani 1 1 d G U . . .
H101 H 0.1426 0.4274 0.5470 0.138 Uiso 1 1 calc R . . . .
C102 C 0.1322(2) 0.4007(4) 0.5150(3) 0.140(8) Uani 1 1 d G U . . .
C103 C 0.1454(3) 0.3886(3) 0.4922(2) 0.103(6) Uani 1 1 d G U . . .
C104 C 0.2043(5) 0.4449(4) 0.5420(4) 0.089(5) Uani 1 1 d . U . . .
C105 C 0.0945(6) 0.3985(8) 0.5227(5) 0.160(8) Uani 1 1 d . U . . .
C106 C 0.0741(5) 0.4137(7) 0.5008(5) 0.188(9) Uani 1 1 d . U . . .
H10A H 0.0781 0.4371 0.5003 0.282 Uiso 1 1 calc R . . . .
H10B H 0.0806 0.4041 0.4843 0.282 Uiso 1 1 calc R . . . .
H10C H 0.0507 0.4097 0.5039 0.282 Uiso 1 1 calc R . . . .
C107 C 0.0906(7) 0.3611(7) 0.5258(5) 0.198(10) Uani 1 1 d . U . . .
H10D H 0.1044 0.3535 0.5401 0.298 Uiso 1 1 calc R . . . .
H10E H 0.0675 0.3559 0.5295 0.298 Uiso 1 1 calc R . . . .
H10F H 0.0974 0.3503 0.5099 0.298 Uiso 1 1 calc R . . . .
C108 C 0.0839(6) 0.4159(7) 0.5485(4) 0.183(10) Uani 1 1 d . U . . .
H10G H 0.0964 0.4068 0.5629 0.274 Uiso 1 1 calc R . . . .
H10H H 0.0884 0.4391 0.5471 0.274 Uiso 1 1 calc R . . . .
H10I H 0.0603 0.4125 0.5514 0.274 Uiso 1 1 calc R . . . .
C109 C 0.1246(4) 0.3327(5) 0.3898(4) 0.103(6) Uani 1 1 d . U . . .
H109 H 0.1332 0.3271 0.3734 0.124 Uiso 1 1 calc R . . . .
C115 C 0.0726(3) 0.3333(4) 0.4169(2) 0.118(8) Uani 1 1 d . U . . .
C114 C 0.0393(3) 0.3260(4) 0.4183(2) 0.182(11) Uani 1 1 d G U . . .
C113 C 0.0242(2) 0.3090(4) 0.3984(3) 0.128(9) Uani 1 1 d G U . . .
H113 H 0.0014 0.3040 0.3994 0.154 Uiso 1 1 calc R . . . .
C112 C 0.0424(3) 0.2993(3) 0.3771(2) 0.101(7) Uani 1 1 d G U . . .
C111 C 0.0758(3) 0.3066(3) 0.3757(2) 0.085(5) Uani 1 1 d G U . . .
H111 H 0.0883 0.2999 0.3611 0.102 Uiso 1 1 calc R . . . .
C110 C 0.0909(2) 0.3235(3) 0.3956(3) 0.104(7) Uani 1 1 d G U . . .
C116 C 0.0257(5) 0.2813(5) 0.3548(4) 0.091(6) Uani 1 1 d . U . . .
C117 C 0.0171(6) 0.3393(11) 0.4421(7) 0.228(12) Uani 1 1 d . U . . .
C118 C -0.0163(6) 0.3235(9) 0.4375(6) 0.260(14) Uani 1 1 d . U . . .
H11A H -0.0138 0.2999 0.4378 0.390 Uiso 1 1 calc R . . . .
H11B H -0.0316 0.3301 0.4511 0.390 Uiso 1 1 calc R . . . .
H11C H -0.0248 0.3302 0.4207 0.390 Uiso 1 1 calc R . . . .
C119 C 0.0169(8) 0.3735(10) 0.4422(7) 0.283(15) Uani 1 1 d . U . . .
H11D H 0.0393 0.3815 0.4453 0.424 Uiso 1 1 calc R . . . .
H11E H 0.0091 0.3814 0.4255 0.424 Uiso 1 1 calc R . . . .
H11F H 0.0023 0.3813 0.4559 0.424 Uiso 1 1 calc R . . . .
C120 C 0.0328(7) 0.3234(10) 0.4686(6) 0.268(14) Uani 1 1 d . U . . .
H12A H 0.0322 0.2998 0.4674 0.402 Uiso 1 1 calc R . . . .
H12B H 0.0557 0.3307 0.4707 0.402 Uiso 1 1 calc R . . . .
H12C H 0.0199 0.3304 0.4836 0.402 Uiso 1 1 calc R . . . .
C121 C 0.5929(8) 0.7500 0.2500 0.111(8) Uani 1 2 d S TU P . .
C122 C 0.6291(8) 0.7500 0.2500 0.21(2) Uani 1 2 d S TU P . .
H12D H 0.6372 0.7554 0.2673 0.313 Uiso 0.5 1 calc R . . A -1
H12E H 0.6372 0.7285 0.2451 0.313 Uiso 0.5 1 calc R . . A -1
H12F H 0.6372 0.7661 0.2376 0.313 Uiso 0.5 1 calc R . . A -1
C123 C 0.1571(8) 0.5000 0.5000 0.101(7) Uani 1 2 d S TU P . .
C124 C 0.1197(8) 0.5000 0.5000 0.177(15) Uani 1 2 d S TU P . .
H12G H 0.1116 0.5047 0.5174 0.266 Uiso 0.5 1 calc R . . B -1
H12H H 0.1116 0.5166 0.4881 0.266 Uiso 0.5 1 calc R . . B -1
H12I H 0.1116 0.4787 0.4945 0.266 Uiso 0.5 1 calc R . . B -1
C125 C 0.3667(8) 0.7970(7) 0.1653(5) 0.183(12) Uani 1 1 d . U . . .
C126 C 0.3792(7) 0.9234(6) 0.2390(5) 0.180(10) Uani 1 1 d . U . . .
C127 C 0.3902(6) 0.4407(7) 0.5778(5) 0.138(8) Uani 1 1 d . U . . .
C0AA C 0.1392(6) 0.2878(8) 0.4713(6) 0.188(11) Uani 1 1 d . U . . .
C128 C 0.1158(7) 0.4262(6) 0.4368(6) 0.161(11) Uani 1 1 d . U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd 0.1185 4.6533 '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'
N N 0.0311 0.0180 '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'
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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
Na2 Cd1 Na1 113.65(16) . .
Na2 Cd1 Na3 54.57(15) . .
Na3 Cd1 Na1 69.23(17) . .
O5 Cd1 Na1 36.5(3) . .
O5 Cd1 Na2 140.7(3) . .
O5 Cd1 Na3 86.3(3) . .
O5 Cd1 O12 110.6(4) . .
O5 Cd1 O24 98.3(4) . 13
O5 Cd1 C26 26.5(4) . .
O5 Cd1 C116 99.5(5) . 13
O6 Cd1 Na1 82.7(3) . .
O6 Cd1 Na2 163.3(3) . .
O6 Cd1 Na3 140.1(3) . .
O6 Cd1 O5 55.3(4) . .
O6 Cd1 O12 153.7(4) . .
O6 Cd1 O24 85.0(5) . 13
O6 Cd1 C26 28.8(5) . .
O6 Cd1 C116 108.4(6) . 13
O11 Cd1 Na1 45.4(3) . .
O11 Cd1 Na2 88.7(3) . .
O11 Cd1 Na3 78.7(3) . .
O11 Cd1 O5 78.9(4) . .
O11 Cd1 O6 101.5(4) . .
O11 Cd1 O12 52.2(4) . .
O11 Cd1 O15 106.7(5) . .
O11 Cd1 O23 115.6(4) . 13
O11 Cd1 O24 169.2(5) . 13
O11 Cd1 C26 89.5(5) . .
O11 Cd1 C116 142.3(5) . 13
O12 Cd1 Na1 76.6(3) . .
O12 Cd1 Na2 39.1(3) . .
O12 Cd1 Na3 43.7(3) . .
O12 Cd1 C26 133.6(5) . .
O12 Cd1 C116 95.4(5) . 13
O15 Cd1 Na1 139.1(3) . .
O15 Cd1 Na2 90.1(3) . .
O15 Cd1 Na3 144.5(3) . .
O15 Cd1 O5 129.1(4) . .
O15 Cd1 O6 74.4(4) . .
O15 Cd1 O12 111.8(4) . .
O15 Cd1 O23 124.0(4) . 13
O15 Cd1 O24 83.2(5) . 13
O15 Cd1 C26 102.9(6) . .
O15 Cd1 C116 103.1(5) . 13
O23 Cd1 Na1 96.9(3) 13 .
O23 Cd1 Na2 57.4(3) 13 .
O23 Cd1 Na3 36.9(3) 13 .
O23 Cd1 O5 94.7(5) 13 .
O23 Cd1 O6 126.8(5) 13 .
O23 Cd1 O12 72.4(4) 13 .
O23 Cd1 O24 54.0(4) 13 13
O23 Cd1 C26 112.1(6) 13 .
O23 Cd1 C116 26.8(5) 13 13
O24 Cd1 Na1 128.5(3) 13 .
O24 Cd1 Na2 87.0(4) 13 .
O24 Cd1 Na3 90.7(3) 13 .
O24 Cd1 O12 120.7(4) 13 .
O24 Cd1 C26 92.4(5) 13 .
O24 Cd1 C116 27.4(5) 13 13
C26 Cd1 Na1 57.1(4) . .
C26 Cd1 Na2 166.8(5) . .
C26 Cd1 Na3 112.3(5) . .
C26 Cd1 C116 105.8(6) . 13
C116 Cd1 Na1 116.2(4) 13 .
C116 Cd1 Na2 68.6(5) 13 .
C116 Cd1 Na3 63.6(5) 13 .
Na4 Cd2 Na6 68.29(17) . .
Na5 Cd2 Na4 171.35(19) . .
Na5 Cd2 Na6 115.20(18) . .
O3 Cd2 Na4 140.6(3) 5_545 .
O3 Cd2 Na5 41.2(3) 5_545 .
O3 Cd2 Na6 141.7(3) 5_545 .
O3 Cd2 O9 121.1(4) 5_545 9_455
O3 Cd2 O10 82.7(4) 5_545 9_455
O3 Cd2 O17 132.9(4) 5_545 .
O3 Cd2 O18 80.3(4) 5_545 .
O3 Cd2 O21 105.9(4) 5_545 .
O9 Cd2 Na4 37.8(3) 9_455 .
O9 Cd2 Na5 134.0(3) 9_455 .
O9 Cd2 Na6 96.8(3) 9_455 .
O9 Cd2 O10 52.5(4) 9_455 9_455
O9 Cd2 O17 96.2(4) 9_455 .
O9 Cd2 O18 128.1(4) 9_455 .
O9 Cd2 O21 116.6(4) 9_455 .
O10 Cd2 Na4 90.3(3) 9_455 .
O10 Cd2 Na5 81.4(4) 9_455 .
O10 Cd2 Na6 129.7(3) 9_455 .
O17 Cd2 Na4 86.5(3) . .
O17 Cd2 Na5 92.6(3) . .
O17 Cd2 Na6 35.3(3) . .
O17 Cd2 O10 102.1(4) . 9_455
O18 Cd2 Na4 138.8(3) . .
O18 Cd2 Na5 39.4(3) . .
O18 Cd2 Na6 80.1(3) . .
O18 Cd2 O10 90.2(5) . 9_455
O18 Cd2 O17 53.2(4) . .
O18 Cd2 O21 97.7(4) . .
O21 Cd2 Na4 78.8(3) . .
O21 Cd2 Na5 109.4(3) . .
O21 Cd2 Na6 45.5(3) . .
O21 Cd2 O10 169.1(5) . 9_455
O21 Cd2 O17 77.1(4) . .
O1 Cr1 O2 95.9(5) . .
O1 Cr1 O29 91.3(6) . .
O1 Cr1 O30 92.1(6) . .
O1 Cr1 N1 172.9(6) . .
O1 Cr1 N2 90.7(5) . .
O2 Cr1 O29 90.5(6) . .
O2 Cr1 O30 93.4(6) . .
O2 Cr1 N1 91.1(5) . .
O2 Cr1 N2 173.3(6) . .
O30 Cr1 O29 174.5(6) . .
N1 Cr1 O29 89.5(6) . .
N1 Cr1 O30 86.5(6) . .
N1 Cr1 N2 82.3(6) . .
N2 Cr1 O29 90.7(6) . .
N2 Cr1 O30 85.0(6) . .
O1W Cr2 O2W 173.7(6) . .
O1W Cr2 N3 86.5(6) . .
O1W Cr2 N4 91.6(6) . .
O2W Cr2 N3 87.8(6) . .
O7 Cr2 O1W 93.2(6) . .
O7 Cr2 O2W 92.1(7) . .
O7 Cr2 O8 96.5(5) . .
O7 Cr2 N3 172.8(6) . .
O7 Cr2 N4 91.7(6) . .
O8 Cr2 O1W 92.6(6) . .
O8 Cr2 O2W 90.2(6) . .
O8 Cr2 N3 90.7(6) . .
O8 Cr2 N4 170.5(7) . .
N4 Cr2 O2W 84.9(7) . .
N4 Cr2 N3 81.1(6) . .
O3W Cr3 O28 177.3(6) . 3_566
O3W Cr3 N5 91.4(6) . .
O3W Cr3 N6 90.7(6) . .
O13 Cr3 O3W 90.4(6) . .
O13 Cr3 O28 92.3(6) . 3_566
O13 Cr3 N5 173.8(5) . .
O13 Cr3 N6 92.7(5) . .
O14 Cr3 O3W 89.5(6) . .
O14 Cr3 O13 94.4(5) . .
O14 Cr3 O28 90.5(5) . 3_566
O14 Cr3 N5 91.5(5) . .
O14 Cr3 N6 172.9(6) . .
N5 Cr3 O28 85.9(6) . 3_566
N5 Cr3 N6 81.4(6) . .
N6 Cr3 O28 88.9(5) . 3_566
O19 Cr4 O20 95.0(5) . .
O19 Cr4 O32 89.8(7) . .
O19 Cr4 O35 91.4(7) . .
O19 Cr4 N7 176.4(6) . .
O19 Cr4 N8 93.1(6) . .
O20 Cr4 O32 92.3(7) . .
O20 Cr4 N7 88.5(5) . .
O20 Cr4 N8 171.5(6) . .
O35 Cr4 O20 92.1(7) . .
O35 Cr4 O32 175.4(7) . .
O35 Cr4 N7 87.7(7) . .
O35 Cr4 N8 85.2(7) . .
N7 Cr4 O32 90.8(7) . .
N8 Cr4 O32 90.3(7) . .
N8 Cr4 N7 83.3(6) . .
Cd1 Na1 Cd1 151.3(3) . 7_565
O5 Na1 Cd1 38.4(3) 7_565 7_565
O5 Na1 Cd1 120.8(4) 7_565 .
O5 Na1 Cd1 38.4(3) . .
O5 Na1 Cd1 120.8(4) . 7_565
O5 Na1 O5 113.4(8) 7_565 .
O5 Na1 O11 100.7(4) . 7_565
O5 Na1 O11 71.2(4) 7_565 7_565
O5 Na1 O11 100.7(4) 7_565 .
O5 Na1 O11 71.2(4) . .
O5 Na1 O25 148.9(5) 7_565 .
O5 Na1 O25 97.0(5) . .
O5 Na1 O25 97.0(5) 7_565 7_565
O5 Na1 O25 148.9(5) . 7_565
O5 Na1 C121 123.3(4) . .
O5 Na1 C121 123.3(4) 7_565 .
O11 Na1 Cd1 138.9(3) . 7_565
O11 Na1 Cd1 35.3(2) 7_565 7_565
O11 Na1 Cd1 35.3(2) . .
O11 Na1 Cd1 138.9(3) 7_565 .
O11 Na1 O11 165.7(6) 7_565 .
O11 Na1 C121 97.1(3) . .
O11 Na1 C121 97.1(3) 7_565 .
O25 Na1 Cd1 79.3(3) 7_565 7_565
O25 Na1 Cd1 79.3(3) . .
O25 Na1 Cd1 128.9(3) . 7_565
O25 Na1 Cd1 128.9(3) 7_565 .
O25 Na1 O11 82.5(4) . .
O25 Na1 O11 82.5(4) 7_565 7_565
O25 Na1 O11 110.6(4) . 7_565
O25 Na1 O11 110.6(4) 7_565 .
O25 Na1 O25 54.0(6) . 7_565
O25 Na1 C121 27.0(3) . .
O25 Na1 C121 27.0(3) 7_565 .
C121 Na1 Cd1 104.37(14) . .
C121 Na1 Cd1 104.37(14) . 7_565
Na3 Na2 Cd1 64.40(17) . .
O5W Na2 Cd1 129.8(7) . .
O5W Na2 Na3 124.3(7) . .
O5W Na2 O6W 91.9(9) . .
O5W Na2 O23 108.4(8) . 13
O6W Na2 Cd1 126.6(5) . .
O6W Na2 Na3 122.8(5) . .
O6W Na2 O23 159.4(6) . 13
O12 Na2 Cd1 46.8(3) . .
O12 Na2 Na3 49.8(4) . .
O12 Na2 O5W 173.4(9) . .
O12 Na2 O6W 94.3(6) . .
O12 Na2 O23 65.3(4) . 13
O12 Na2 O27H 83.9(5) . .
O16 Na2 Cd1 53.3(4) . .
O16 Na2 Na3 116.2(4) . .
O16 Na2 O5W 89.6(7) . .
O16 Na2 O6W 105.2(7) . .
O16 Na2 O12 91.1(5) . .
O16 Na2 O23 79.0(5) . 13
O16 Na2 O27H 159.0(6) . .
O23 Na2 Cd1 40.4(2) 13 .
O23 Na2 Na3 41.9(3) 13 .
O27H Na2 Cd1 110.9(4) . .
O27H Na2 Na3 46.5(3) . .
O27H Na2 O5W 93.1(7) . .
O27H Na2 O6W 95.6(6) . .
O27H Na2 O23 80.4(4) . 13
Na2 Na3 Cd1 61.03(15) . .
O12 Na3 Cd1 45.2(3) . .
O12 Na3 Na2 42.7(3) . .
O12 Na3 O31H 169.4(5) . .
O23 Na3 Cd1 37.7(3) 13 .
O23 Na3 Na2 62.3(4) 13 .
O23 Na3 O12 74.4(5) 13 .
O23 Na3 O27H 98.7(6) 13 .
O23 Na3 O31H 106.4(5) 13 .
O25 Na3 Cd1 84.8(4) . .
O25 Na3 Na2 128.7(5) . .
O25 Na3 O12 86.0(5) . .
O25 Na3 O23 112.8(6) . 13
O25 Na3 O27H 139.9(7) . .
O25 Na3 O31H 103.1(5) . .
O27H Na3 Cd1 108.7(4) . .
O27H Na3 Na2 47.7(4) . .
O27H Na3 O12 79.1(5) . .
O27H Na3 O31H 90.3(5) . .
O31H Na3 Cd1 140.0(4) . .
O31H Na3 Na2 128.0(4) . .
Cd2 Na4 Na6 57.27(13) . .
O7W Na4 Cd2 108.4(5) . .
O7W Na4 Na6 149.3(5) . .
O9 Na4 Cd2 37.3(3) 9_455 .
O9 Na4 Na6 86.4(3) 9_455 .
O9 Na4 O7W 95.5(5) 9_455 .
O9 Na4 O22 75.5(4) 9_455 .
O9 Na4 O33 109.5(5) 9_455 3_566
O22 Na4 Cd2 46.3(3) . .
O22 Na4 Na6 68.6(3) . .
O22 Na4 O7W 82.2(6) . .
O26 Na4 Cd2 84.9(4) 3_566 .
O26 Na4 Na6 27.8(3) 3_566 .
O26 Na4 O7W 144.6(6) 3_566 .
O26 Na4 O9 112.8(5) 3_566 9_455
O26 Na4 O22 84.6(5) 3_566 .
O26 Na4 O33 109.8(6) 3_566 3_566
O33 Na4 Cd2 145.3(5) 3_566 .
O33 Na4 Na6 130.0(5) 3_566 .
O33 Na4 O7W 78.2(6) 3_566 .
O33 Na4 O22 160.1(6) 3_566 .
O3 Na5 Cd2 40.3(3) 5_545 .
O3 Na5 O4W 88.8(7) 5_545 .
O3 Na5 O28 99.3(5) 5_545 .
O3 Na5 C127 120.3(7) 5_545 .
O4W Na5 Cd2 85.3(5) . .
O4W Na5 O28 142.6(6) . .
O4W Na5 C127 123.5(8) . .
O18 Na5 Cd2 41.6(3) . .
O18 Na5 O3 81.5(4) . 5_545
O18 Na5 O4W 90.4(7) . .
O18 Na5 O28 126.8(5) . .
O18 Na5 O34 146.2(5) . .
O18 Na5 C127 137.3(7) . .
O28 Na5 Cd2 123.6(4) . .
O28 Na5 C127 25.0(5) . .
O34 Na5 Cd2 171.6(4) . .
O34 Na5 O3 131.4(5) . 5_545
O34 Na5 O4W 96.7(7) . .
O34 Na5 O28 51.3(4) . .
O34 Na5 C127 27.3(6) . .
C127 Na5 Cd2 148.5(6) . .
Cd2 Na6 Cd2 149.1(3) . 3_566
Cd2 Na6 Na4 155.0(2) 3_566 .
Cd2 Na6 Na4 54.44(11) . .
Cd2 Na6 Na4 155.0(2) . 3_566
Cd2 Na6 Na4 54.43(11) 3_566 3_566
Na4 Na6 Na4 104.8(3) . 3_566
O17 Na6 Cd2 116.9(4) . 3_566
O17 Na6 Cd2 39.7(3) . .
O17 Na6 Cd2 39.7(3) 3_566 3_566
O17 Na6 Cd2 116.9(4) 3_566 .
O17 Na6 Na4 160.1(3) . 3_566
O17 Na6 Na4 77.7(3) . .
O17 Na6 Na4 77.7(3) 3_566 3_566
O17 Na6 Na4 160.1(3) 3_566 .
O17 Na6 O17 107.0(7) 3_566 .
O17 Na6 O21 74.6(4) . .
O17 Na6 O21 74.6(4) 3_566 3_566
O17 Na6 O21 96.1(4) . 3_566
O17 Na6 O21 96.1(4) 3_566 .
O17 Na6 O26 151.2(5) . .
O17 Na6 O26 100.8(4) . 3_566
O17 Na6 O26 100.9(4) 3_566 .
O17 Na6 O26 151.2(5) 3_566 3_566
O17 Na6 C123 126.5(4) . .
O17 Na6 C123 126.5(4) 3_566 .
O21 Na6 Cd2 135.3(3) . 3_566
O21 Na6 Cd2 38.5(2) . .
O21 Na6 Cd2 135.3(3) 3_566 .
O21 Na6 Cd2 38.5(2) 3_566 3_566
O21 Na6 Na4 124.8(3) . 3_566
O21 Na6 Na4 66.1(3) 3_566 3_566
O21 Na6 Na4 66.1(3) . .
O21 Na6 Na4 124.8(3) 3_566 .
O21 Na6 O21 164.5(6) 3_566 .
O21 Na6 C123 97.8(3) . .
O21 Na6 C123 97.8(3) 3_566 .
O26 Na6 Cd2 129.8(4) 3_566 3_566
O26 Na6 Cd2 80.5(3) 3_566 .
O26 Na6 Cd2 80.5(3) . 3_566
O26 Na6 Cd2 129.8(4) . .
O26 Na6 Na4 78.8(3) 3_566 3_566
O26 Na6 Na4 78.8(3) . .
O26 Na6 Na4 26.3(3) 3_566 .
O26 Na6 Na4 26.3(3) . 3_566
O26 Na6 O21 110.2(5) 3_566 3_566
O26 Na6 O21 84.0(4) . 3_566
O26 Na6 O21 84.0(4) 3_566 .
O26 Na6 O21 110.2(5) . .
O26 Na6 O26 53.2(6) 3_566 .
O26 Na6 C123 26.6(3) 3_566 .
O26 Na6 C123 26.6(3) . .
C123 Na6 Cd2 105.43(14) . .
C123 Na6 Cd2 105.43(14) . 3_566
C123 Na6 Na4 52.38(14) . 3_566
C123 Na6 Na4 52.38(14) . .
C13 O1 Cr1 131.7(9) . .
C25 O2 Cr1 131.1(9) . .
Cd2 O3 Na5 98.5(4) 5_554 5_554
C18 O3 Cd2 107.7(12) . 5_554
C18 O3 Na5 144.9(13) . 5_554
Na1 O5 Cd1 105.2(5) . .
C26 O5 Cd1 88.6(11) . .
C26 O5 Na1 130.6(14) . .
C26 O6 Cd1 91.1(11) . .
C43 O7 Cr2 129.7(10) . .
C55 O8 Cr2 133.8(10) . .
Cd2 O9 Na4 104.9(5) 9_554 9_554
C44 O9 Cd2 100.0(12) . 9_554
C44 O9 Na4 155.1(13) . 9_554
C44 O10 Cd2 89.1(13) . 9_554
Cd1 O11 Na1 99.3(4) . .
C56 O11 Cd1 102.5(11) . .
C56 O11 Na1 106.2(11) . .
Na2 O12 Cd1 94.1(4) . .
Na2 O12 Na3 87.5(5) . .
Na3 O12 Cd1 91.2(5) . .
C56 O12 Cd1 85.0(11) . .
C56 O12 Na2 157.0(13) . .
C56 O12 Na3 115.4(11) . .
C73 O13 Cr3 127.1(9) . .
C81 O14 Cr3 127.8(8) . .
C74 O15 Cd1 105.3(12) . .
C74 O16 Na2 162.1(16) . .
Na6 O17 Cd2 105.0(4) . .
C86 O17 Cd2 91.3(10) . .
C86 O17 Na6 134.5(12) . .
Na5 O18 Cd2 99.0(5) . .
C86 O18 Cd2 100.6(11) . .
C86 O18 Na5 160.2(12) . .
C103 O19 Cr4 126.7(10) . .
C115 O20 Cr4 128.8(10) . .
Cd2 O21 Na6 96.0(4) . .
C104 O21 Cd2 100.2(12) . .
C104 O21 Na6 103.2(12) . .
C104 O22 Na4 116.8(12) . .
Cd1 O23 Na2 82.2(4) 13_445 13_445
Na3 O23 Cd1 105.4(5) 13_445 13_445
Na3 O23 Na2 75.8(4) 13_445 13_445
C116 O23 Cd1 96.6(12) . 13_445
C116 O23 Na2 108.5(12) . 13_445
C116 O23 Na3 157.9(14) . 13_445
C116 O24 Cd1 85.6(13) . 13_445
Na3 O25 Na1 126.4(6) . .
C121 O25 Na1 90.7(16) . .
C121 O25 Na3 139.5(16) . .
Na4 O26 Na6 126.0(6) 3_566 .
C123 O26 Na4 140.2(17) . 3_566
C123 O26 Na6 91.4(17) . .
Na3 O27H Na2 85.8(5) . .
Cr3 O28 Na5 146.0(6) 3_566 .
C127 O28 Cr3 128.7(16) . 3_566
C127 O28 Na5 82.1(15) . .
C125 O29 Cr1 151.6(14) . .
C126 O30 Cr1 134.7(17) . .
C0AA O32 Cr4 157(2) . .
C128 O33 Na4 127.5(17) . 3_566
C127 O34 Na5 98.8(14) . .
C128 O35 Cr4 133(2) . .
C1 N1 Cr1 112.8(10) . .
C19 N1 Cr1 129.8(13) . .
C19 N1 C1 116.4(14) . .
C2 N2 Cr1 114.1(11) . .
C7 N2 Cr1 123.8(13) . .
C7 N2 C2 122.1(14) . .
C31 N3 Cr2 115.1(12) . .
C49 N3 Cr2 124.6(13) . .
C49 N3 C31 118.2(15) . .
C32 N4 Cr2 110.2(13) . .
C37 N4 Cr2 126.1(14) . .
C37 N4 C32 123.5(17) . .
C61 N5 Cr3 112.3(10) . .
C79 N5 Cr3 121.0(12) . .
C79 N5 C61 126.7(15) . .
C62 N6 Cr3 112.2(10) . .
C67 N6 Cr3 123.1(12) . .
C67 N6 C62 124.7(14) . .
C91 N7 Cr4 108.9(11) . .
C109 N7 Cr4 125.9(13) . .
C109 N7 C91 125.1(15) . .
C92 N8 Cr4 111.4(12) . .
C97 N8 Cr4 125.3(13) . .
C97 N8 C92 122.9(16) . .
N1 C1 H1 103.8 . .
N1 C1 C6 116.5(14) . .
C2 C1 N1 110.2(14) . .
C2 C1 H1 103.8 . .
C2 C1 C6 116.8(15) . .
C6 C1 H1 103.8 . .
N2 C2 C1 109.1(14) . .
N2 C2 H2 103.6 . .
N2 C2 C3 120.7(15) . .
C1 C2 H2 103.6 . .
C1 C2 C3 114.0(16) . .
C3 C2 H2 103.6 . .
C2 C3 H3A 109.2 . .
C2 C3 H3B 109.2 . .
C2 C3 C4 112.1(16) . .
H3A C3 H3B 107.9 . .
C4 C3 H3A 109.2 . .
C4 C3 H3B 109.2 . .
C3 C4 H4A 109.4 . .
C3 C4 H4B 109.4 . .
H4A C4 H4B 108.0 . .
C5 C4 C3 111.1(17) . .
C5 C4 H4A 109.4 . .
C5 C4 H4B 109.4 . .
C4 C5 H5A 109.0 . .
C4 C5 H5B 109.0 . .
C4 C5 C6 112.8(17) . .
H5A C5 H5B 107.8 . .
C6 C5 H5A 109.0 . .
C6 C5 H5B 109.0 . .
C1 C6 C5 110.4(15) . .
C1 C6 H6A 109.6 . .
C1 C6 H6B 109.6 . .
C5 C6 H6A 109.6 . .
C5 C6 H6B 109.6 . .
H6A C6 H6B 108.1 . .
N2 C7 H7 115.9 . .
N2 C7 C8 128.2(15) . .
C8 C7 H7 115.9 . .
C9 C8 C7 116.5(11) . .
C9 C8 C13 120.0 . .
C13 C8 C7 123.5(11) . .
C8 C9 H9 120.0 . .
C8 C9 C10 120.0 . .
C10 C9 H9 120.0 . .
C9 C10 C18 123.5(12) . .
C11 C10 C9 120.0 . .
C11 C10 C18 116.4(12) . .
C10 C11 H11 120.0 . .
C10 C11 C12 120.0 . .
C12 C11 H11 120.0 . .
C11 C12 C13 120.0 . .
C11 C12 C14 120.0(13) . .
C13 C12 C14 118.6(13) . .
O1 C13 C8 120.3(10) . .
O1 C13 C12 119.7(10) . .
C12 C13 C8 120.0 . .
C12 C14 C17 101(3) . .
C15 C14 C12 112.0(19) . .
C15 C14 C17 107(3) . .
C16 C14 C12 115(2) . .
C16 C14 C15 107(3) . .
C16 C14 C17 114(3) . .
C14 C15 H15A 109.5 . .
C14 C15 H15B 109.5 . .
C14 C15 H15C 109.5 . .
H15A C15 H15B 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
C14 C16 H16A 109.5 . .
C14 C16 H16B 109.5 . .
C14 C16 H16C 109.5 . .
H16A C16 H16B 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
C14 C17 H17A 109.5 . .
C14 C17 H17B 109.5 . .
C14 C17 H17C 109.5 . .
H17A C17 H17B 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
O3 C18 C10 116.0(18) . .
O4 C18 O3 119.3(19) . .
O4 C18 C10 124.7(18) . .
N1 C19 H19 119.3 . .
N1 C19 C20 121.3(15) . .
C20 C19 H19 119.3 . .
C22 C21 H21 120.0 . .
C22 C21 C20 120.0 . .
C20 C21 H21 120.0 . .
C21 C22 C23 120.0 . .
C21 C22 C26 116.8(11) . .
C23 C22 C26 123.1(11) . .
C22 C23 H23 120.0 . .
C24 C23 C22 120.0 . .
C24 C23 H23 120.0 . .
C23 C24 C25 120.0 . .
C23 C24 C27 118.8(12) . .
C25 C24 C27 121.0(12) . .
O2 C25 C24 118.6(10) . .
O2 C25 C20 121.1(9) . .
C20 C25 C24 120.0 . .
C21 C20 C19 115.7(10) . .
C25 C20 C19 124.3(9) . .
C25 C20 C21 120.0 . .
O5 C26 Cd1 64.9(10) . .
O5 C26 O6 124.9(17) . .
O5 C26 C22 122.5(16) . .
O6 C26 Cd1 60.1(9) . .
O6 C26 C22 112.5(16) . .
C22 C26 Cd1 172.6(13) . .
C24 C27 C29 100(2) . .
C28 C27 C24 115(3) . .
C28 C27 C29 106(3) . .
C28 C27 C30 121(3) . .
C30 C27 C24 106.1(19) . .
C30 C27 C29 106(3) . .
C27 C28 H28A 109.5 . .
C27 C28 H28B 109.5 . .
C27 C28 H28C 109.5 . .
H28A C28 H28B 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
C27 C29 H29A 109.5 . .
C27 C29 H29B 109.5 . .
C27 C29 H29C 109.5 . .
H29A C29 H29B 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
C27 C30 H30A 109.5 . .
C27 C30 H30B 109.5 . .
C27 C30 H30C 109.5 . .
H30A C30 H30B 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
N3 C31 H31 105.7 . .
N3 C31 C32 103.2(15) . .
N3 C31 C36 116.2(17) . .
C32 C31 H31 105.7 . .
C36 C31 H31 105.7 . .
C36 C31 C32 119.1(19) . .
N4 C32 C31 111.6(17) . .
N4 C32 H32 107.5 . .
N4 C32 C33 114.7(17) . .
C31 C32 H32 107.5 . .
C31 C32 C33 107.8(15) . .
C33 C32 H32 107.5 . .
C32 C33 H33A 111.3 . .
C32 C33 H33B 111.3 . .
H33A C33 H33B 109.2 . .
C34 C33 C32 102.5(16) . .
C34 C33 H33A 111.3 . .
C34 C33 H33B 111.3 . .
C33 C34 H34A 109.2 . .
C33 C34 H34B 109.2 . .
C33 C34 C35 112(2) . .
H34A C34 H34B 107.9 . .
C35 C34 H34A 109.2 . .
C35 C34 H34B 109.2 . .
C34 C35 H35A 109.9 . .
C34 C35 H35B 109.9 . .
C34 C35 C36 109(2) . .
H35A C35 H35B 108.3 . .
C36 C35 H35A 109.9 . .
C36 C35 H35B 109.9 . .
C31 C36 C35 110.5(19) . .
C31 C36 H36A 109.5 . .
C31 C36 H36B 109.5 . .
C35 C36 H36A 109.5 . .
C35 C36 H36B 109.5 . .
H36A C36 H36B 108.1 . .
N4 C37 H37 117.0 . .
N4 C37 C38 126.1(16) . .
C38 C37 H37 117.0 . .
C41 C40 C39 120.0 . .
C41 C40 C44 120.0(13) . .
C39 C40 C44 120.0(13) . .
C40 C41 H41 120.0 . .
C40 C41 C42 120.0 . .
C42 C41 H41 120.0 . .
C41 C42 C43 120.0 . .
C41 C42 C45 117.6(11) . .
C43 C42 C45 122.2(12) . .
O7 C43 C42 117.6(10) . .
O7 C43 C38 121.2(10) . .
C42 C43 C38 120.0 . .
C43 C38 C37 122.7(11) . .
C43 C38 C39 120.0 . .
C39 C38 C37 117.0(11) . .
C40 C39 H39 120.0 . .
C38 C39 C40 120.0 . .
C38 C39 H39 120.0 . .
O9 C44 C40 122.0(18) . .
O10 C44 O9 117.7(19) . .
O10 C44 C40 120.3(19) . .
C42 C45 C46 105.9(18) . .
C42 C45 C48 114.9(17) . .
C47 C45 C42 112.0(19) . .
C47 C45 C46 109.7(19) . .
C47 C45 C48 109(2) . .
C48 C45 C46 106(2) . .
C45 C46 H46A 109.5 . .
C45 C46 H46B 109.5 . .
C45 C46 H46C 109.5 . .
H46A C46 H46B 109.5 . .
H46A C46 H46C 109.5 . .
H46B C46 H46C 109.5 . .
C45 C47 H47A 109.5 . .
C45 C47 H47B 109.5 . .
C45 C47 H47C 109.5 . .
H47A C47 H47B 109.5 . .
H47A C47 H47C 109.5 . .
H47B C47 H47C 109.5 . .
C45 C48 H48A 109.5 . .
C45 C48 H48B 109.5 . .
C45 C48 H48C 109.5 . .
H48A C48 H48B 109.5 . .
H48A C48 H48C 109.5 . .
H48B C48 H48C 109.5 . .
N3 C49 H49 118.1 . .
N3 C49 C50 123.9(16) . .
C50 C49 H49 118.1 . .
C54 C53 H53 120.0 . .
C54 C53 C52 120.0 . .
C52 C53 H53 120.0 . .
C53 C54 C57 116.9(12) . .
C55 C54 C53 120.0 . .
C55 C54 C57 122.1(12) . .
O8 C55 C54 120.0(11) . .
O8 C55 C50 119.2(11) . .
C54 C55 C50 120.0 . .
C55 C50 C49 126.0(11) . .
C51 C50 C49 114.0(11) . .
C51 C50 C55 120.0 . .
C50 C51 H51 120.0 . .
C50 C51 C52 120.0 . .
C52 C51 H51 120.0 . .
C53 C52 C56 119.3(11) . .
C51 C52 C53 120.0 . .
C51 C52 C56 120.1(11) . .
O11 C56 C52 120.6(16) . .
O12 C56 O11 120.3(18) . .
O12 C56 C52 119.1(17) . .
C58 C57 C54 106(2) . .
C58 C57 C59 107(2) . .
C58 C57 C60 107(2) . .
C59 C57 C54 117(2) . .
C60 C57 C54 112.1(18) . .
C60 C57 C59 107(2) . .
C57 C58 H58A 109.5 . .
C57 C58 H58B 109.5 . .
C57 C58 H58C 109.5 . .
H58A C58 H58B 109.5 . .
H58A C58 H58C 109.5 . .
H58B C58 H58C 109.5 . .
C57 C59 H59A 109.5 . .
C57 C59 H59B 109.5 . .
C57 C59 H59C 109.5 . .
H59A C59 H59B 109.5 . .
H59A C59 H59C 109.5 . .
H59B C59 H59C 109.5 . .
C57 C60 H60A 109.5 . .
C57 C60 H60B 109.5 . .
C57 C60 H60C 109.5 . .
H60A C60 H60B 109.5 . .
H60A C60 H60C 109.5 . .
H60B C60 H60C 109.5 . .
N5 C61 H61 107.2 . .
C62 C61 N5 106.1(15) . .
C62 C61 H61 107.2 . .
C62 C61 C66 113.8(17) . .
C66 C61 N5 115.1(15) . .
C66 C61 H61 107.2 . .
N6 C62 H62 107.1 . .
N6 C62 C63 114.8(15) . .
C61 C62 N6 108.5(14) . .
C61 C62 H62 107.1 . .
C61 C62 C63 111.7(16) . .
C63 C62 H62 107.1 . .
C62 C63 H63A 109.9 . .
C62 C63 H63B 109.9 . .
H63A C63 H63B 108.3 . .
C64 C63 C62 108.9(16) . .
C64 C63 H63A 109.9 . .
C64 C63 H63B 109.9 . .
C63 C64 H64A 108.9 . .
C63 C64 H64B 108.9 . .
H64A C64 H64B 107.7 . .
C65 C64 C63 114(2) . .
C65 C64 H64A 108.9 . .
C65 C64 H64B 108.9 . .
C64 C65 H65A 109.1 . .
C64 C65 H65B 109.1 . .
C64 C65 C66 112.4(18) . .
H65A C65 H65B 107.8 . .
C66 C65 H65A 109.1 . .
C66 C65 H65B 109.1 . .
C61 C66 C65 107.6(16) . .
C61 C66 H66A 110.2 . .
C61 C66 H66B 110.2 . .
C65 C66 H66A 110.2 . .
C65 C66 H66B 110.2 . .
H66A C66 H66B 108.5 . .
N6 C67 H67 116.7 . .
N6 C67 C68 126.6(15) . .
C68 C67 H67 116.7 . .
C71 C72 C73 120.0 . .
C71 C72 C75 116.1(11) . .
C73 C72 C75 123.9(11) . .
C72 C71 H71 120.0 . .
C72 C71 C70 120.0 . .
C70 C71 H71 120.0 . .
C71 C70 C74 121.3(11) . .
C69 C70 C71 120.0 . .
C69 C70 C74 118.1(11) . .
C70 C69 H69 120.0 . .
C68 C69 C70 120.0 . .
C68 C69 H69 120.0 . .
C69 C68 C67 114.9(10) . .
C69 C68 C73 120.0 . .
C73 C68 C67 125.1(10) . .
O13 C73 C72 116.5(9) . .
O13 C73 C68 123.5(9) . .
C68 C73 C72 120.0 . .
O15 C74 C70 120.8(17) . .
O16 C74 O15 124.0(19) . .
O16 C74 C70 115.1(18) . .
C76 C75 C72 114(2) . .
C76 C75 C77 100(2) . .
C76 C75 C78 115(2) . .
C77 C75 C72 108(2) . .
C78 C75 C72 115.2(18) . .
C78 C75 C77 102(3) . .
C75 C76 H76A 109.5 . .
C75 C76 H76B 109.5 . .
C75 C76 H76C 109.5 . .
H76A C76 H76B 109.5 . .
H76A C76 H76C 109.5 . .
H76B C76 H76C 109.5 . .
C75 C77 H77A 109.5 . .
C75 C77 H77B 109.5 . .
C75 C77 H77C 109.5 . .
H77A C77 H77B 109.5 . .
H77A C77 H77C 109.5 . .
H77B C77 H77C 109.5 . .
C75 C78 H78A 109.5 . .
C75 C78 H78B 109.5 . .
C75 C78 H78C 109.5 . .
H78A C78 H78B 109.5 . .
H78A C78 H78C 109.5 . .
H78B C78 H78C 109.5 . .
N5 C79 H79 115.6 . .
N5 C79 C80 128.8(16) . .
C80 C79 H79 115.6 . .
C82 C83 H83 120.0 . .
C82 C83 C84 120.0 . .
C84 C83 H83 120.0 . .
C83 C82 C81 120.0 . .
C83 C82 C87 119.5(11) . .
C81 C82 C87 120.1(11) . .
O14 C81 C82 119.5(9) . .
O14 C81 C80 120.3(9) . .
C80 C81 C82 120.0 . .
C79 C80 C81 126.1(11) . .
C79 C80 C85 113.9(11) . .
C81 C80 C85 120.0 . .
C80 C85 H85 120.0 . .
C84 C85 C80 120.0 . .
C84 C85 H85 120.0 . .
C83 C84 C86 117.7(11) . .
C85 C84 C83 120.0 . .
C85 C84 C86 121.9(11) . .
O17 C86 C84 121.8(16) . .
O18 C86 O17 114.5(16) . .
O18 C86 C84 123.5(17) . .
C82 C87 C89 107(2) . .
C82 C87 C90 112.7(18) . .
C88 C87 C82 118(3) . .
C88 C87 C89 112(2) . .
C88 C87 C90 111(2) . .
C90 C87 C89 94(2) . .
C87 C88 H88A 109.5 . .
C87 C88 H88B 109.5 . .
C87 C88 H88C 109.5 . .
H88A C88 H88B 109.5 . .
H88A C88 H88C 109.5 . .
H88B C88 H88C 109.5 . .
C87 C89 H89A 109.5 . .
C87 C89 H89B 109.5 . .
C87 C89 H89C 109.5 . .
H89A C89 H89B 109.5 . .
H89A C89 H89C 109.5 . .
H89B C89 H89C 109.5 . .
C87 C90 H90A 109.5 . .
C87 C90 H90B 109.5 . .
C87 C90 H90C 109.5 . .
H90A C90 H90B 109.5 . .
H90A C90 H90C 109.5 . .
H90B C90 H90C 109.5 . .
N7 C91 H91 107.4 . .
C92 C91 N7 107.1(16) . .
C92 C91 H91 107.4 . .
C96 C91 N7 112.8(16) . .
C96 C91 H91 107.4 . .
C96 C91 C92 114.2(18) . .
N8 C92 H92 107.3 . .
N8 C92 C93 118.7(16) . .
C91 C92 N8 109.6(17) . .
C91 C92 H92 107.3 . .
C91 C92 C93 106.2(17) . .
C93 C92 H92 107.3 . .
C92 C93 H93A 108.4 . .
C92 C93 H93B 108.4 . .
H93A C93 H93B 107.4 . .
C94 C93 C92 115.6(18) . .
C94 C93 H93A 108.4 . .
C94 C93 H93B 108.4 . .
C93 C94 H94A 109.1 . .
C93 C94 H94B 109.1 . .
C93 C94 C95 113(2) . .
H94A C94 H94B 107.8 . .
C95 C94 H94A 109.1 . .
C95 C94 H94B 109.1 . .
C94 C95 H95A 109.1 . .
C94 C95 H95B 109.1 . .
C94 C95 C96 112(2) . .
H95A C95 H95B 107.8 . .
C96 C95 H95A 109.1 . .
C96 C95 H95B 109.1 . .
C91 C96 C95 112.9(16) . .
C91 C96 H96A 109.0 . .
C91 C96 H96B 109.0 . .
C95 C96 H96A 109.0 . .
C95 C96 H96B 109.0 . .
H96A C96 H96B 107.8 . .
N8 C97 H97 117.4 . .
N8 C97 C98 125.2(16) . .
C98 C97 H97 117.4 . .
C99 C98 C97 115.7(12) . .
C99 C98 C103 120.0 . .
C103 C98 C97 124.3(11) . .
C98 C99 H99 120.0 . .
C98 C99 C100 120.0 . .
C100 C99 H99 120.0 . .
C99 C100 C101 120.0 . .
C99 C100 C104 120.0(12) . .
C101 C100 C104 120.0(12) . .
C100 C101 H101 120.0 . .
C102 C101 C100 120.0 . .
C102 C101 H101 120.0 . .
C101 C102 C105 115.1(12) . .
C103 C102 C101 120.0 . .
C103 C102 C105 124.6(12) . .
O19 C103 C98 123.9(10) . .
O19 C103 C102 115.8(10) . .
C102 C103 C98 120.0 . .
O21 C104 O22 120.8(19) . .
O21 C104 C100 118.9(18) . .
O22 C104 C100 120.4(18) . .
C106 C105 C102 108(2) . .
C106 C105 C107 115(2) . .
C106 C105 C108 107(2) . .
C107 C105 C102 100(2) . .
C107 C105 C108 109(2) . .
C108 C105 C102 117.0(18) . .
C105 C106 H10A 109.5 . .
C105 C106 H10B 109.5 . .
C105 C106 H10C 109.5 . .
H10A C106 H10B 109.5 . .
H10A C106 H10C 109.5 . .
H10B C106 H10C 109.5 . .
C105 C107 H10D 109.5 . .
C105 C107 H10E 109.5 . .
C105 C107 H10F 109.5 . .
H10D C107 H10E 109.5 . .
H10D C107 H10F 109.5 . .
H10E C107 H10F 109.5 . .
C105 C108 H10G 109.5 . .
C105 C108 H10H 109.5 . .
C105 C108 H10I 109.5 . .
H10G C108 H10H 109.5 . .
H10G C108 H10I 109.5 . .
H10H C108 H10I 109.5 . .
N7 C109 H109 117.9 . .
N7 C109 C110 124.2(17) . .
C110 C109 H109 117.9 . .
O20 C115 C114 118.1(11) . .
O20 C115 C110 121.4(11) . .
C114 C115 C110 120.0 . .
C115 C114 C117 120.5(13) . .
C113 C114 C115 120.0 . .
C113 C114 C117 119.4(13) . .
C114 C113 H113 120.0 . .
C114 C113 C112 120.0 . .
C112 C113 H113 120.0 . .
C113 C112 C111 120.0 . .
C113 C112 C116 120.3(12) . .
C111 C112 C116 119.6(12) . .
C112 C111 H111 120.0 . .
C110 C111 C112 120.0 . .
C110 C111 H111 120.0 . .
C115 C110 C109 126.3(12) . .
C111 C110 C109 113.2(12) . .
C111 C110 C115 120.0 . .
O23 C116 Cd1 56.6(10) . 13_445
O23 C116 O24 123(2) . .
O23 C116 C112 120.1(18) . .
O24 C116 Cd1 67.0(11) . 13_445
O24 C116 C112 116.8(18) . .
C112 C116 Cd1 167.4(14) . 13_445
C114 C117 C120 107(3) . .
C118 C117 C114 103(2) . .
C118 C117 C120 108(3) . .
C119 C117 C114 110(3) . .
C119 C117 C118 115(4) . .
C119 C117 C120 113(3) . .
C117 C118 H11A 109.5 . .
C117 C118 H11B 109.5 . .
C117 C118 H11C 109.5 . .
H11A C118 H11B 109.5 . .
H11A C118 H11C 109.5 . .
H11B C118 H11C 109.5 . .
C117 C119 H11D 109.5 . .
C117 C119 H11E 109.5 . .
C117 C119 H11F 109.5 . .
H11D C119 H11E 109.5 . .
H11D C119 H11F 109.5 . .
H11E C119 H11F 109.5 . .
C117 C120 H12A 109.5 . .
C117 C120 H12B 109.5 . .
C117 C120 H12C 109.5 . .
H12A C120 H12B 109.5 . .
H12A C120 H12C 109.5 . .
H12B C120 H12C 109.5 . .
O25 C121 Na1 62.3(15) . .
O25 C121 Na1 62.3(15) 7_565 .
O25 C121 O25 125(3) 7_565 .
O25 C121 C122 117.7(15) 7_565 .
O25 C121 C122 117.7(15) . .
C122 C121 Na1 180.0 . .
C121 C122 H12D 109.5 . .
C121 C122 H12E 109.5 . .
C121 C122 H12F 109.5 . .
H12D C122 H12E 109.5 . .
H12D C122 H12F 109.5 . .
H12E C122 H12F 109.5 . .
O26 C123 Na6 62.0(16) . .
O26 C123 Na6 62.0(16) 3_566 .
O26 C123 O26 124(3) . 3_566
O26 C123 C124 118.0(16) . .
O26 C123 C124 118.0(16) 3_566 .
C124 C123 Na6 180.0 . .
C123 C124 H12G 109.5 . .
C123 C124 H12H 109.5 . .
C123 C124 H12I 109.5 . .
H12G C124 H12H 109.5 . .
H12G C124 H12I 109.5 . .
H12H C124 H12I 109.5 . .
O28 C127 Na5 73.0(14) . .
O28 C127 O34 123(2) . .
O34 C127 Na5 53.9(12) . .
O35 C128 O33 122(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 Na1 3.789(3) .
Cd1 Na2 3.546(6) .
Cd1 Na3 3.655(8) .
Cd1 O5 2.437(11) .
Cd1 O6 2.332(10) .
Cd1 O11 2.220(11) .
Cd1 O12 2.592(12) .
Cd1 O15 2.230(11) .
Cd1 O23 2.320(13) 13
Cd1 O24 2.548(14) 13
Cd1 C26 2.691(18) .
Cd1 C116 2.76(2) 13
Cd2 Na4 3.672(7) .
Cd2 Na5 3.487(6) .
Cd2 Na6 3.797(3) .
Cd2 O3 2.280(11) 5_545
Cd2 O9 2.302(10) 9_455
Cd2 O10 2.544(12) 9_455
Cd2 O17 2.512(11) .
Cd2 O18 2.343(12) .
Cd2 O21 2.376(12) .
Cr1 O1 1.896(11) .
Cr1 O2 1.907(11) .
Cr1 O29 2.109(16) .
Cr1 O30 2.031(16) .
Cr1 N1 1.976(14) .
Cr1 N2 1.991(13) .
Cr2 O1W 1.943(14) .
Cr2 O2W 1.980(15) .
Cr2 O7 1.854(12) .
Cr2 O8 1.940(12) .
Cr2 N3 2.010(14) .
Cr2 N4 1.977(15) .
Cr3 O3W 1.980(14) .
Cr3 O13 1.936(12) .
Cr3 O14 1.903(11) .
Cr3 O28 2.029(13) 3_566
Cr3 N5 1.980(13) .
Cr3 N6 2.023(13) .
Cr4 O19 1.875(12) .
Cr4 O20 1.977(12) .
Cr4 O32 2.10(2) .
Cr4 O35 1.975(19) .
Cr4 N7 2.044(14) .
Cr4 N8 1.979(15) .
Na1 Cd1 3.789(3) 7_565
Na1 O5 2.333(13) 7_565
Na1 O5 2.333(13) .
Na1 O11 2.732(11) 7_565
Na1 O11 2.732(11) .
Na1 O25 2.473(15) .
Na1 O25 2.473(15) 7_565
Na1 C121 2.79(3) .
Na2 Na3 3.302(9) .
Na2 O5W 2.52(2) .
Na2 O6W 2.68(2) .
Na2 O12 2.242(13) .
Na2 O16 2.235(16) .
Na2 O23 3.014(15) 13
Na2 O27H 2.449(16) .
Na3 O12 2.524(15) .
Na3 O23 2.275(15) 13
Na3 O25 2.265(13) .
Na3 O27H 2.403(14) .
Na3 O31H 2.673(18) .
Na4 Na6 4.194(9) .
Na4 O7W 2.69(2) .
Na4 O9 2.331(14) 9_455
Na4 O22 2.471(14) .
Na4 O26 2.293(13) 3_566
Na4 O33 2.361(15) 3_566
Na5 O3 2.322(13) 5_545
Na5 O4W 2.51(2) .
Na5 O18 2.242(13) .
Na5 O28 2.692(15) .
Na5 O34 2.280(16) .
Na5 C127 2.79(3) .
Na6 Cd2 3.797(3) 3_566
Na6 Na4 4.194(9) 3_566
Na6 O17 2.272(14) .
Na6 O17 2.272(14) 3_566
Na6 O21 2.723(13) 3_566
Na6 O21 2.723(12) .
Na6 O26 2.414(15) 3_566
Na6 O26 2.414(15) .
Na6 C123 2.73(3) .
O1 C13 1.357(13) .
O2 C25 1.340(13) .
O3 Cd2 2.280(11) 5_554
O3 Na5 2.322(13) 5_554
O3 C18 1.253(19) .
O4 C18 1.226(18) .
O5 C26 1.20(2) .
O6 C26 1.298(19) .
O7 C43 1.389(15) .
O8 C55 1.306(13) .
O9 Cd2 2.301(10) 9_554
O9 Na4 2.331(14) 9_554
O9 C44 1.27(2) .
O10 Cd2 2.543(12) 9_554
O10 C44 1.25(2) .
O11 C56 1.244(18) .
O12 C56 1.227(18) .
O13 C73 1.338(13) .
O14 C81 1.331(12) .
O15 C74 1.32(2) .
O16 C74 1.269(19) .
O17 C86 1.319(19) .
O18 C86 1.272(18) .
O19 C103 1.366(14) .
O20 C115 1.275(13) .
O21 C104 1.27(2) .
O22 C104 1.290(19) .
O23 Cd1 2.320(12) 13_445
O23 Na2 3.014(15) 13_445
O23 Na3 2.274(15) 13_445
O23 C116 1.25(2) .
O24 Cd1 2.548(14) 13_445
O24 C116 1.27(2) .
O25 C121 1.267(17) .
O26 Na4 2.293(13) 3_566
O26 C123 1.223(18) .
O28 Cr3 2.029(13) 3_566
O28 C127 1.19(2) .
O29 C125 1.50(3) .
O30 C126 1.32(2) .
O32 C0AA 1.35(3) .
O33 Na4 2.361(15) 3_566
O33 C128 1.36(3) .
O34 C127 1.29(3) .
O35 C128 1.06(2) .
N1 C1 1.492(18) .
N1 C19 1.244(18) .
N2 C2 1.45(2) .
N2 C7 1.284(19) .
N3 C31 1.414(19) .
N3 C49 1.32(2) .
N4 C32 1.40(2) .
N4 C37 1.27(2) .
N5 C61 1.500(19) .
N5 C79 1.313(18) .
N6 C62 1.489(19) .
N6 C67 1.306(19) .
N7 C91 1.56(2) .
N7 C109 1.25(2) .
N8 C92 1.47(2) .
N8 C97 1.292(19) .
C1 H1 1.0000 .
C1 C2 1.47(2) .
C1 C6 1.53(2) .
C2 H2 1.0000 .
C2 C3 1.48(2) .
C3 H3A 0.9900 .
C3 H3B 0.9900 .
C3 C4 1.56(2) .
C4 H4A 0.9900 .
C4 H4B 0.9900 .
C4 C5 1.50(2) .
C5 H5A 0.9900 .
C5 H5B 0.9900 .
C5 C6 1.58(2) .
C6 H6A 0.9900 .
C6 H6B 0.9900 .
C7 H7 0.9500 .
C7 C8 1.442(19) .
C8 C9 1.3900 .
C8 C13 1.3900 .
C9 H9 0.9500 .
C9 C10 1.3900 .
C10 C11 1.3900 .
C10 C18 1.46(2) .
C11 H11 0.9500 .
C11 C12 1.3900 .
C12 C13 1.3900 .
C12 C14 1.54(2) .
C14 C15 1.54(3) .
C14 C16 1.50(4) .
C14 C17 1.56(4) .
C15 H15A 0.9800 .
C15 H15B 0.9800 .
C15 H15C 0.9800 .
C16 H16A 0.9800 .
C16 H16B 0.9800 .
C16 H16C 0.9800 .
C17 H17A 0.9800 .
C17 H17B 0.9800 .
C17 H17C 0.9800 .
C19 H19 0.9500 .
C19 C20 1.560(16) .
C21 H21 0.9500 .
C21 C22 1.3900 .
C21 C20 1.3900 .
C22 C23 1.3900 .
C22 C26 1.557(19) .
C23 H23 0.9500 .
C23 C24 1.3900 .
C24 C25 1.3900 .
C24 C27 1.62(3) .
C25 C20 1.3900 .
C27 C28 1.29(4) .
C27 C29 1.65(5) .
C27 C30 1.54(3) .
C28 H28A 0.9800 .
C28 H28B 0.9800 .
C28 H28C 0.9800 .
C29 H29A 0.9800 .
C29 H29B 0.9800 .
C29 H29C 0.9800 .
C30 H30A 0.9800 .
C30 H30B 0.9800 .
C30 H30C 0.9800 .
C31 H31 1.0000 .
C31 C32 1.52(2) .
C31 C36 1.42(2) .
C32 H32 1.0000 .
C32 C33 1.72(2) .
C33 H33A 0.9900 .
C33 H33B 0.9900 .
C33 C34 1.52(2) .
C34 H34A 0.9900 .
C34 H34B 0.9900 .
C34 C35 1.54(3) .
C35 H35A 0.9900 .
C35 H35B 0.9900 .
C35 C36 1.62(3) .
C36 H36A 0.9900 .
C36 H36B 0.9900 .
C37 H37 0.9500 .
C37 C38 1.477(19) .
C40 C41 1.3900 .
C40 C39 1.3900 .
C40 C44 1.45(2) .
C41 H41 0.9500 .
C41 C42 1.3900 .
C42 C43 1.3900 .
C42 C45 1.56(2) .
C43 C38 1.3900 .
C38 C39 1.3900 .
C39 H39 0.9500 .
C45 C46 1.63(3) .
C45 C47 1.53(3) .
C45 C48 1.59(2) .
C46 H46A 0.9800 .
C46 H46B 0.9800 .
C46 H46C 0.9800 .
C47 H47A 0.9800 .
C47 H47B 0.9800 .
C47 H47C 0.9800 .
C48 H48A 0.9800 .
C48 H48B 0.9800 .
C48 H48C 0.9800 .
C49 H49 0.9500 .
C49 C50 1.515(18) .
C53 H53 0.9500 .
C53 C54 1.3900 .
C53 C52 1.3900 .
C54 C55 1.3900 .
C54 C57 1.54(2) .
C55 C50 1.3900 .
C50 C51 1.3900 .
C51 H51 0.9500 .
C51 C52 1.3900 .
C52 C56 1.552(19) .
C57 C58 1.50(3) .
C57 C59 1.54(4) .
C57 C60 1.54(3) .
C58 H58A 0.9800 .
C58 H58B 0.9800 .
C58 H58C 0.9800 .
C59 H59A 0.9800 .
C59 H59B 0.9800 .
C59 H59C 0.9800 .
C60 H60A 0.9800 .
C60 H60B 0.9800 .
C60 H60C 0.9800 .
C61 H61 1.0000 .
C61 C62 1.47(2) .
C61 C66 1.49(2) .
C62 H62 1.0000 .
C62 C63 1.54(2) .
C63 H63A 0.9900 .
C63 H63B 0.9900 .
C63 C64 1.50(2) .
C64 H64A 0.9900 .
C64 H64B 0.9900 .
C64 C65 1.45(3) .
C65 H65A 0.9900 .
C65 H65B 0.9900 .
C65 C66 1.59(2) .
C66 H66A 0.9900 .
C66 H66B 0.9900 .
C67 H67 0.9500 .
C67 C68 1.443(18) .
C72 C71 1.3900 .
C72 C73 1.3900 .
C72 C75 1.58(2) .
C71 H71 0.9500 .
C71 C70 1.3900 .
C70 C69 1.3900 .
C70 C74 1.54(2) .
C69 H69 0.9500 .
C69 C68 1.3900 .
C68 C73 1.3900 .
C75 C76 1.47(3) .
C75 C77 1.49(4) .
C75 C78 1.48(3) .
C76 H76A 0.9800 .
C76 H76B 0.9800 .
C76 H76C 0.9800 .
C77 H77A 0.9800 .
C77 H77B 0.9800 .
C77 H77C 0.9800 .
C78 H78A 0.9800 .
C78 H78B 0.9800 .
C78 H78C 0.9800 .
C79 H79 0.9500 .
C79 C80 1.337(17) .
C83 H83 0.9500 .
C83 C82 1.3900 .
C83 C84 1.3900 .
C82 C81 1.3900 .
C82 C87 1.52(2) .
C81 C80 1.3900 .
C80 C85 1.3900 .
C85 H85 0.9500 .
C85 C84 1.3900 .
C84 C86 1.422(18) .
C87 C88 1.43(4) .
C87 C89 1.71(4) .
C87 C90 1.63(3) .
C88 H88A 0.9800 .
C88 H88B 0.9800 .
C88 H88C 0.9800 .
C89 H89A 0.9800 .
C89 H89B 0.9800 .
C89 H89C 0.9800 .
C90 H90A 0.9800 .
C90 H90B 0.9800 .
C90 H90C 0.9800 .
C91 H91 1.0000 .
C91 C92 1.45(3) .
C91 C96 1.40(2) .
C92 H92 1.0000 .
C92 C93 1.56(2) .
C93 H93A 0.9900 .
C93 H93B 0.9900 .
C93 C94 1.42(2) .
C94 H94A 0.9900 .
C94 H94B 0.9900 .
C94 C95 1.43(3) .
C95 H95A 0.9900 .
C95 H95B 0.9900 .
C95 C96 1.57(2) .
C96 H96A 0.9900 .
C96 H96B 0.9900 .
C97 H97 0.9500 .
C97 C98 1.413(17) .
C98 C99 1.3900 .
C98 C103 1.3900 .
C99 H99 0.9500 .
C99 C100 1.3900 .
C100 C101 1.3900 .
C100 C104 1.44(2) .
C101 H101 0.9500 .
C101 C102 1.3900 .
C102 C103 1.3900 .
C102 C105 1.59(2) .
C105 C106 1.54(4) .
C105 C107 1.56(4) .
C105 C108 1.58(3) .
C106 H10A 0.9800 .
C106 H10B 0.9800 .
C106 H10C 0.9800 .
C107 H10D 0.9800 .
C107 H10E 0.9800 .
C107 H10F 0.9800 .
C108 H10G 0.9800 .
C108 H10H 0.9800 .
C108 H10I 0.9800 .
C109 H109 0.9500 .
C109 C110 1.451(19) .
C115 C114 1.3900 .
C115 C110 1.3900 .
C114 C113 1.3900 .
C114 C117 1.62(3) .
C113 H113 0.9500 .
C113 C112 1.3900 .
C112 C111 1.3900 .
C112 C116 1.54(2) .
C111 H111 0.9500 .
C111 C110 1.3900 .
C116 Cd1 2.76(2) 13_445
C117 C118 1.52(3) .
C117 C119 1.41(5) .
C117 C120 1.65(5) .
C118 H11A 0.9800 .
C118 H11B 0.9800 .
C118 H11C 0.9800 .
C119 H11D 0.9800 .
C119 H11E 0.9800 .
C119 H11F 0.9800 .
C120 H12A 0.9800 .
C120 H12B 0.9800 .
C120 H12C 0.9800 .
C121 O25 1.267(17) 7_565
C121 C122 1.47(4) .
C122 H12D 0.9800 .
C122 H12E 0.9800 .
C122 H12F 0.9800 .
C123 O26 1.223(18) 3_566
C123 C124 1.52(4) .
C124 H12G 0.9800 .
C124 H12H 0.9800 .
C124 H12I 0.9800 .
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_4
Cd1 O5 C26 O6 1(2) . .
Cd1 O5 C26 C22 179.0(16) . .
Cd1 O6 C26 O5 -1(2) . .
Cd1 O6 C26 C22 -179.3(13) . .
Cd1 O11 C56 O12 3(2) . .
Cd1 O11 C56 C52 -176.1(12) . .
Cd1 O12 C56 O11 -2.7(17) . .
Cd1 O12 C56 C52 176.6(14) . .
Cd1 O15 C74 O16 -5(3) . .
Cd1 O15 C74 C70 172.0(14) . .
Cd1 O23 C116 O24 -10(2) 13_445 .
Cd1 O23 C116 C112 165.7(14) 13_445 .
Cd1 O24 C116 O23 9(2) 13_445 .
Cd1 O24 C116 C112 -166.7(15) 13_445 .
Cd2 O3 C18 O4 11(2) 5_554 .
Cd2 O3 C18 C10 -170.8(11) 5_554 .
Cd2 O9 C44 O10 9(2) 9_554 .
Cd2 O9 C44 C40 -169.8(13) 9_554 .
Cd2 O10 C44 O9 -7.8(17) 9_554 .
Cd2 O10 C44 C40 170.8(14) 9_554 .
Cd2 O17 C86 O18 6.2(17) . .
Cd2 O17 C86 C84 -179.1(15) . .
Cd2 O18 C86 O17 -6.8(18) . .
Cd2 O18 C86 C84 178.6(14) . .
Cd2 O21 C104 O22 -5(2) . .
Cd2 O21 C104 C100 175.9(13) . .
Cr1 O1 C13 C8 -9(2) . .
Cr1 O1 C13 C12 169.1(11) . .
Cr1 O2 C25 C24 173.5(9) . .
Cr1 O2 C25 C20 -12.7(19) . .
Cr1 N1 C1 C2 28.4(19) . .
Cr1 N1 C1 C6 164.5(15) . .
Cr1 N1 C19 C20 -9(3) . .
Cr1 N2 C2 C1 30(2) . .
Cr1 N2 C2 C3 165.1(15) . .
Cr1 N2 C7 C8 10(3) . .
Cr2 O7 C43 C42 173.7(9) . .
Cr2 O7 C43 C38 -18.7(19) . .
Cr2 O8 C55 C54 -178.6(10) . .
Cr2 O8 C55 C50 12(2) . .
Cr2 N3 C31 C32 32(2) . .
Cr2 N3 C31 C36 164.6(19) . .
Cr2 N3 C49 C50 -13(3) . .
Cr2 N4 C32 C31 41(2) . .
Cr2 N4 C32 C33 163.7(13) . .
Cr2 N4 C37 C38 4(3) . .
Cr3 O13 C73 C72 167.4(8) . .
Cr3 O13 C73 C68 -16.2(17) . .
Cr3 O14 C81 C82 165.6(8) . .
Cr3 O14 C81 C80 -19.9(16) . .
Cr3 O28 C127 Na5 163.8(15) 3_566 .
Cr3 O28 C127 O34 -175.6(15) 3_566 .
Cr3 N5 C61 C62 42.3(19) . .
Cr3 N5 C61 C66 169.1(15) . .
Cr3 N5 C79 C80 11(2) . .
Cr3 N6 C62 C61 32(2) . .
Cr3 N6 C62 C63 158.0(14) . .
Cr3 N6 C67 C68 4(3) . .
Cr4 O19 C103 C98 -4(2) . .
Cr4 O19 C103 C102 169.4(9) . .
Cr4 O20 C115 C114 166.9(10) . .
Cr4 O20 C115 C110 -21(2) . .
Cr4 O35 C128 O33 172.8(16) . .
Cr4 N7 C91 C92 34.0(19) . .
Cr4 N7 C91 C96 160.6(16) . .
Cr4 N7 C109 C110 3(3) . .
Cr4 N8 C92 C91 41(2) . .
Cr4 N8 C92 C93 163.4(16) . .
Cr4 N8 C97 C98 0(3) . .
Na1 O5 C26 Cd1 108.9(13) . .
Na1 O5 C26 O6 110(2) . .
Na1 O5 C26 C22 -72(2) . .
Na1 O11 C56 O12 106.9(16) . .
Na1 O11 C56 C52 -72.4(16) . .
Na1 O25 C121 O25 -0.004(3) . 7_565
Na1 O25 C121 C122 180.000(1) . .
Na2 O12 C56 O11 86(4) . .
Na2 O12 C56 C52 -95(3) . .
Na2 O16 C74 O15 -36(7) . .
Na2 O16 C74 C70 146(4) . .
Na2 O23 C116 Cd1 -84.0(7) 13_445 13_445
Na2 O23 C116 O24 -94(2) 13_445 .
Na2 O23 C116 C112 81.7(18) 13_445 .
Na3 O12 C56 O11 -91.6(18) . .
Na3 O12 C56 C52 87.7(16) . .
Na3 O23 C116 Cd1 178(4) 13_445 13_445
Na3 O23 C116 O24 168(2) 13_445 .
Na3 O23 C116 C112 -16(5) 13_445 .
Na3 O25 C121 Na1 158.3(17) . .
Na3 O25 C121 O25 158.3(17) . 7_565
Na3 O25 C121 C122 -21.7(17) . .
Na4 O9 C44 O10 -174.5(19) 9_554 .
Na4 O9 C44 C40 7(4) 9_554 .
Na4 O22 C104 O21 94(2) . .
Na4 O22 C104 C100 -86.6(17) . .
Na4 O26 C123 Na6 -161.6(19) 3_566 .
Na4 O26 C123 O26 -161.6(19) 3_566 3_566
Na4 O26 C123 C124 18.4(19) 3_566 .
Na4 O33 C128 O35 -85(4) 3_566 .
Na5 O3 C18 O4 147.1(16) 5_554 .
Na5 O3 C18 C10 -34(3) 5_554 .
Na5 O18 C86 O17 -179(100) . .
Na5 O18 C86 C84 7(5) . .
Na5 O28 C127 O34 21(2) . .
Na5 O34 C127 O28 -25(3) . .
Na6 O17 C86 O18 -106.4(18) . .
Na6 O17 C86 C84 68(2) . .
Na6 O21 C104 O22 -103.7(18) . .
Na6 O21 C104 C100 77.2(17) . .
Na6 O26 C123 O26 0.006(4) . 3_566
Na6 O26 C123 C124 180.000(3) . .
O1W Cr2 O7 C43 -73.7(15) . .
O2 Cr1 O1 C13 -167.6(17) . .
O2 C25 C20 C19 5.5(17) . .
O2 C25 C20 C21 -173.8(14) . .
O2W Cr2 O7 C43 102.9(15) . .
O7 C43 C38 C37 6.4(16) . .
O7 C43 C38 C39 -167.3(14) . .
O8 Cr2 O7 C43 -166.7(15) . .
O8 C55 C50 C49 -8.7(16) . .
O8 C55 C50 C51 169.7(15) . .
O14 C81 C80 C79 4.1(15) . .
O14 C81 C80 C85 -174.4(12) . .
O20 Cr4 O19 C103 -167.3(15) . .
O20 C115 C114 C113 172.3(17) . .
O20 C115 C114 C117 -3(3) . .
O20 C115 C110 C109 0(2) . .
O20 C115 C110 C111 -172.1(18) . .
O29 Cr1 O1 C13 -77.0(17) . .
O30 Cr1 O1 C13 98.8(17) . .
O32 Cr4 O19 C103 100.5(15) . .
O35 Cr4 O19 C103 -75.1(15) . .
N1 C1 C2 N2 -37(2) . .
N1 C1 C2 C3 -175.2(16) . .
N1 C1 C6 C5 -178.7(16) . .
N1 C19 C20 C21 -175.3(16) . .
N1 C19 C20 C25 5(3) . .
N2 Cr1 O1 C13 13.7(18) . .
N2 C2 C3 C4 175.5(18) . .
N2 C7 C8 C9 -179.3(18) . .
N2 C7 C8 C13 -1(3) . .
N3 C31 C32 N4 -47(2) . .
N3 C31 C32 C33 -173.9(16) . .
N3 C31 C36 C35 -176(2) . .
N3 C49 C50 C55 10(2) . .
N3 C49 C50 C51 -168.1(16) . .
N4 Cr2 O7 C43 18.0(16) . .
N4 C32 C33 C34 178(2) . .
N4 C37 C38 C43 0(3) . .
N4 C37 C38 C39 174.3(18) . .
N5 C61 C62 N6 -47(2) . .
N5 C61 C62 C63 -174.2(15) . .
N5 C61 C66 C65 -177.4(17) . .
N5 C79 C80 C81 0(2) . .
N5 C79 C80 C85 178.2(15) . .
N6 C62 C63 C64 -178.9(18) . .
N6 C67 C68 C69 -177.8(16) . .
N6 C67 C68 C73 0(3) . .
N7 C91 C92 N8 -48(2) . .
N7 C91 C92 C93 -177.6(15) . .
N7 C91 C96 C95 -178.1(18) . .
N7 C109 C110 C115 9(3) . .
N7 C109 C110 C111 -178.6(18) . .
N8 Cr4 O19 C103 10.2(15) . .
N8 C92 C93 C94 -179(2) . .
N8 C97 C98 C99 -171.4(16) . .
N8 C97 C98 C103 10(3) . .
C1 N1 C19 C20 -177.4(15) . .
C1 C2 C3 C4 -52(3) . .
C2 N2 C7 C8 -170.9(19) . .
C2 C1 C6 C5 -46(3) . .
C2 C3 C4 C5 55(3) . .
C3 C4 C5 C6 -53(3) . .
C4 C5 C6 C1 48(3) . .
C6 C1 C2 N2 -172.9(16) . .
C6 C1 C2 C3 49(3) . .
C7 N2 C2 C1 -149.3(19) . .
C7 N2 C2 C3 -14(3) . .
C7 C8 C9 C10 178.8(16) . .
C7 C8 C13 O1 -0.4(18) . .
C7 C8 C13 C12 -178.8(17) . .
C8 C9 C10 C11 0.0 . .
C8 C9 C10 C18 -178.1(15) . .
C9 C8 C13 O1 178.4(17) . .
C9 C8 C13 C12 0.0 . .
C9 C10 C11 C12 0.0 . .
C9 C10 C18 O3 5(2) . .
C9 C10 C18 O4 -176.7(15) . .
C10 C11 C12 C13 0.0 . .
C10 C11 C12 C14 166(2) . .
C11 C10 C18 O3 -173.2(12) . .
C11 C10 C18 O4 5(2) . .
C11 C12 C13 O1 -178.4(17) . .
C11 C12 C13 C8 0.0 . .
C11 C12 C14 C15 1(4) . .
C11 C12 C14 C16 -122(2) . .
C11 C12 C14 C17 115.2(19) . .
C13 C8 C9 C10 0.0 . .
C13 C12 C14 C15 168(2) . .
C13 C12 C14 C16 45(3) . .
C13 C12 C14 C17 -78(3) . .
C14 C12 C13 O1 15(2) . .
C14 C12 C13 C8 -167(2) . .
C18 C10 C11 C12 178.2(13) . .
C19 N1 C1 C2 -161.5(19) . .
C19 N1 C1 C6 -25(3) . .
C21 C22 C23 C24 0.0 . .
C21 C22 C26 O5 5(2) . .
C21 C22 C26 O6 -176.6(12) . .
C22 C21 C20 C19 -179.3(13) . .
C22 C21 C20 C25 0.0 . .
C22 C23 C24 C25 0.0 . .
C22 C23 C24 C27 176(2) . .
C23 C22 C26 O5 -170.9(16) . .
C23 C22 C26 O6 7(2) . .
C23 C24 C25 O2 173.9(13) . .
C23 C24 C25 C20 0.0 . .
C23 C24 C27 C28 -128(2) . .
C23 C24 C27 C29 119.1(16) . .
C23 C24 C27 C30 9(3) . .
C24 C25 C20 C19 179.3(14) . .
C24 C25 C20 C21 0.0 . .
C25 C24 C27 C28 47(4) . .
C25 C24 C27 C29 -65(3) . .
C25 C24 C27 C30 -175.3(19) . .
C20 C21 C22 C23 0.0 . .
C20 C21 C22 C26 -176.2(13) . .
C26 C22 C23 C24 175.9(14) . .
C27 C24 C25 O2 -2(2) . .
C27 C24 C25 C20 -176(2) . .
C31 N3 C49 C50 -175.2(16) . .
C31 C32 C33 C34 -57(2) . .
C32 N4 C37 C38 -169(2) . .
C32 C31 C36 C35 -52(3) . .
C32 C33 C34 C35 66(3) . .
C33 C34 C35 C36 -65(3) . .
C34 C35 C36 C31 52(3) . .
C36 C31 C32 N4 -178(2) . .
C36 C31 C32 C33 56(3) . .
C37 N4 C32 C31 -145(2) . .
C37 N4 C32 C33 -22(3) . .
C37 C38 C39 C40 -174.1(15) . .
C40 C41 C42 C43 0.0 . .
C40 C41 C42 C45 175.4(16) . .
C41 C40 C39 C38 0.0 . .
C41 C40 C44 O9 165.9(13) . .
C41 C40 C44 O10 -13(2) . .
C41 C42 C43 O7 167.7(14) . .
C41 C42 C43 C38 0.0 . .
C41 C42 C45 C46 123.0(14) . .
C41 C42 C45 C47 -117.5(17) . .
C41 C42 C45 C48 7(3) . .
C42 C43 C38 C37 173.7(16) . .
C42 C43 C38 C39 0.0 . .
C43 C42 C45 C46 -62(2) . .
C43 C42 C45 C47 58(2) . .
C43 C42 C45 C48 -177.7(18) . .
C43 C38 C39 C40 0.0 . .
C39 C40 C41 C42 0.0 . .
C39 C40 C44 O9 -11(2) . .
C39 C40 C44 O10 170.4(14) . .
C44 C40 C41 C42 -177.0(13) . .
C44 C40 C39 C38 177.0(13) . .
C45 C42 C43 O7 -7.5(18) . .
C45 C42 C43 C38 -175.2(17) . .
C49 N3 C31 C32 -163.6(19) . .
C49 N3 C31 C36 -31(3) . .
C49 C50 C51 C52 178.6(13) . .
C53 C54 C55 O8 -169.6(15) . .
C53 C54 C55 C50 0.0 . .
C53 C54 C57 C58 -126.4(16) . .
C53 C54 C57 C59 114(2) . .
C53 C54 C57 C60 -10(3) . .
C53 C52 C56 O11 175.9(13) . .
C53 C52 C56 O12 -3(2) . .
C54 C53 C52 C51 0.0 . .
C54 C53 C52 C56 -171.5(13) . .
C54 C55 C50 C49 -178.5(14) . .
C54 C55 C50 C51 0.0 . .
C55 C54 C57 C58 65(2) . .
C55 C54 C57 C59 -55(3) . .
C55 C54 C57 C60 -178.5(17) . .
C55 C50 C51 C52 0.0 . .
C50 C51 C52 C53 0.0 . .
C50 C51 C52 C56 171.4(13) . .
C51 C52 C56 O11 4(2) . .
C51 C52 C56 O12 -174.9(13) . .
C52 C53 C54 C55 0.0 . .
C52 C53 C54 C57 -168.9(18) . .
C57 C54 C55 O8 -1(2) . .
C57 C54 C55 C50 168.4(19) . .
C61 N5 C79 C80 -167.0(17) . .
C61 C62 C63 C64 -55(3) . .
C62 N6 C67 C68 -177.0(17) . .
C62 C61 C66 C65 -55(2) . .
C62 C63 C64 C65 55(3) . .
C63 C64 C65 C66 -56(3) . .
C64 C65 C66 C61 53(3) . .
C66 C61 C62 N6 -174.2(16) . .
C66 C61 C62 C63 58(2) . .
C67 N6 C62 C61 -146.7(19) . .
C67 N6 C62 C63 -21(3) . .
C67 C68 C73 O13 6.1(16) . .
C67 C68 C73 C72 -177.6(15) . .
C72 C71 C70 C69 0.0 . .
C72 C71 C70 C74 -171.4(14) . .
C71 C72 C73 O13 176.6(12) . .
C71 C72 C73 C68 0.0 . .
C71 C72 C75 C76 129.9(19) . .
C71 C72 C75 C77 -120.1(18) . .
C71 C72 C75 C78 -7(3) . .
C71 C70 C69 C68 0.0 . .
C71 C70 C74 O15 177.2(14) . .
C71 C70 C74 O16 -5(3) . .
C70 C69 C68 C67 177.8(13) . .
C70 C69 C68 C73 0.0 . .
C69 C70 C74 O15 6(2) . .
C69 C70 C74 O16 -176.8(16) . .
C69 C68 C73 O13 -176.3(13) . .
C69 C68 C73 C72 0.0 . .
C73 C72 C71 C70 0.0 . .
C73 C72 C75 C76 -52(3) . .
C73 C72 C75 C77 58(3) . .
C73 C72 C75 C78 171(2) . .
C74 C70 C69 C68 171.7(14) . .
C75 C72 C71 C70 178.4(17) . .
C75 C72 C73 O13 -2(2) . .
C75 C72 C73 C68 -178.3(19) . .
C79 N5 C61 C62 -139.5(17) . .
C79 N5 C61 C66 -13(3) . .
C79 C80 C85 C84 -178.7(12) . .
C83 C82 C81 O14 174.5(12) . .
C83 C82 C81 C80 0.0 . .
C83 C82 C87 C88 -116(2) . .
C83 C82 C87 C89 116.8(13) . .
C83 C82 C87 C90 15(3) . .
C83 C84 C86 O17 175.2(13) . .
C83 C84 C86 O18 -11(2) . .
C82 C83 C84 C85 0.0 . .
C82 C83 C84 C86 -173.7(13) . .
C82 C81 C80 C79 178.6(14) . .
C82 C81 C80 C85 0.0 . .
C81 C82 C87 C88 57(3) . .
C81 C82 C87 C89 -70(2) . .
C81 C82 C87 C90 -171.8(17) . .
C81 C80 C85 C84 0.0 . .
C80 C85 C84 C83 0.0 . .
C80 C85 C84 C86 173.4(13) . .
C85 C84 C86 O17 2(2) . .
C85 C84 C86 O18 175.9(14) . .
C84 C83 C82 C81 0.0 . .
C84 C83 C82 C87 173.3(19) . .
C87 C82 C81 O14 1.2(19) . .
C87 C82 C81 C80 -173.3(19) . .
C91 N7 C109 C110 179.7(18) . .
C91 C92 C93 C94 -55(3) . .
C92 N8 C97 C98 -171.7(18) . .
C92 C91 C96 C95 -55(3) . .
C92 C93 C94 C95 52(3) . .
C93 C94 C95 C96 -45(3) . .
C94 C95 C96 C91 48(3) . .
C96 C91 C92 N8 -174.0(17) . .
C96 C91 C92 C93 57(2) . .
C97 N8 C92 C91 -146(2) . .
C97 N8 C92 C93 -24(3) . .
C97 C98 C99 C100 -178.8(13) . .
C97 C98 C103 O19 -7.8(18) . .
C97 C98 C103 C102 178.7(15) . .
C98 C99 C100 C101 0.0 . .
C98 C99 C100 C104 -179.4(13) . .
C99 C98 C103 O19 173.5(15) . .
C99 C98 C103 C102 0.0 . .
C99 C100 C101 C102 0.0 . .
C99 C100 C104 O21 3(2) . .
C99 C100 C104 O22 -175.9(13) . .
C100 C101 C102 C103 0.0 . .
C100 C101 C102 C105 -173.2(19) . .
C101 C100 C104 O21 -176.2(14) . .
C101 C100 C104 O22 5(2) . .
C101 C102 C103 O19 -174.0(14) . .
C101 C102 C103 C98 0.0 . .
C101 C102 C105 C106 117.9(18) . .
C101 C102 C105 C107 -121.1(16) . .
C101 C102 C105 C108 -3(3) . .
C103 C98 C99 C100 0.0 . .
C103 C102 C105 C106 -55(3) . .
C103 C102 C105 C107 66(2) . .
C103 C102 C105 C108 -175.6(18) . .
C104 C100 C101 C102 179.4(14) . .
C105 C102 C103 O19 -1(2) . .
C105 C102 C103 C98 173(2) . .
C109 N7 C91 C92 -143(2) . .
C109 N7 C91 C96 -16(3) . .
C115 C114 C113 C112 0.0 . .
C115 C114 C117 C118 -175(2) . .
C115 C114 C117 C119 62(4) . .
C115 C114 C117 C120 -62(3) . .
C114 C115 C110 C109 171.8(18) . .
C114 C115 C110 C111 0.0 . .
C114 C113 C112 C111 0.0 . .
C114 C113 C112 C116 -178.4(15) . .
C113 C114 C117 C118 9(4) . .
C113 C114 C117 C119 -114(3) . .
C113 C114 C117 C120 122(2) . .
C113 C112 C111 C110 0.0 . .
C113 C112 C116 Cd1 -97(6) . 13_445
C113 C112 C116 O23 -168.2(15) . .
C113 C112 C116 O24 7(2) . .
C112 C111 C110 C109 -172.8(15) . .
C112 C111 C110 C115 0.0 . .
C111 C112 C116 Cd1 85(6) . 13_445
C111 C112 C116 O23 13(2) . .
C111 C112 C116 O24 -170.9(15) . .
C110 C115 C114 C113 0.0 . .
C110 C115 C114 C117 -176(2) . .
C116 C112 C111 C110 178.4(15) . .
C117 C114 C113 C112 176(2) . .
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.723(13)
2 0.277(13)
