#------------------------------------------------------------------------------
#$Date: 2018-09-11 16:56:38 +0300 (Tue, 11 Sep 2018) $
#$Revision: 210842 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/11/03/7110351.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_7110351
loop_
_publ_author_name
'Boer, Stephanie A.'
'Hawes, Chris S.'
'Turner, David R.'
_publ_section_title
;
 Engineering entanglement: controlling the formation of polycatenanes and
 polyrotaxanes using π interactions
;
_journal_coden_ASTM              CHCOFS
_journal_issue                   9
_journal_name_full
;
 Chemical Communications (Cambridge, United Kingdom)
;
_journal_page_first              1125
_journal_page_last               1127
_journal_paper_doi               10.1039/c3cc48802k
_journal_volume                  50
_journal_year                    2014
_chemical_absolute_configuration ad
_chemical_formula_sum            'C148 H176 Cd4 N20 O44'
_chemical_formula_weight         3388.68
_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_Hall           'C 2y'
_space_group_name_H-M_alt        'C 1 2 1'
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 134.07(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   45.995(9)
_cell_length_b                   15.366(3)
_cell_length_c                   32.009(6)
_cell_measurement_reflns_used    93495
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.150
_cell_measurement_theta_min      0.885
_cell_volume                     16254(10)
_computing_cell_refinement       'XDS (Kabsch, 1993)'
_computing_data_collection       'BluIce (McPhillips, 2002)'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement
;
SHELX, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'ADSC Quantum 210r'
_diffrn_measurement_method       'Phi Scan'
_diffrn_radiation_monochromator  'Silicon Double Crystal'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0800
_diffrn_reflns_av_unetI/netI     0.0663
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       52
_diffrn_reflns_limit_h_min       -52
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            93495
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        24.150
_diffrn_reflns_theta_max         24.139
_diffrn_reflns_theta_min         0.885
_diffrn_source                   'Australian Synchrotron'
_exptl_absorpt_coefficient_mu    0.599
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'XScale within XDS'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.385
_exptl_crystal_description       block
_exptl_crystal_F_000             6992
_exptl_crystal_size_max          0.060
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.040
_platon_squeeze_details
;
Electron count suggests approx. one DMF per ASU
;
_refine_diff_density_max         1.557
_refine_diff_density_min         -1.076
_refine_diff_density_rms         0.125
_refine_ls_abs_structure_details
;
 Flack x determined using 7613 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.067(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1564
_refine_ls_number_reflns         25655
_refine_ls_number_restraints     90
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.1075
_refine_ls_R_factor_gt           0.0920
_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)+(0.1977P)²+10.7531P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2542
_refine_ls_wR_factor_ref         0.2704
_reflns_Friedel_coverage         0.910
_reflns_Friedel_fraction_full    0.983
_reflns_Friedel_fraction_max     0.985
_reflns_number_gt                19898
_reflns_number_total             25655
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c3cc48802k.txt
_cod_data_source_block           2
_cod_original_cell_volume        16255(8)
_cod_database_code               7110351
#BEGIN Tags that were not found in dictionaries:
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.965
_shelx_estimated_absorpt_t_max   0.976
_shelxl_version_number           2013-2
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -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_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.63987(4) 0.91158(8) 0.78884(6) 0.0718(3) Uani 1 1 d . . . .
Cd2 Cd 0.89026(4) 0.66329(8) 0.76354(8) 0.0890(5) Uani 1 1 d . . . .
Cd3 Cd 1.13261(4) 0.65786(8) 0.99143(4) 0.0736(3) Uani 1 1 d . . . .
Cd4 Cd 0.85572(4) 0.40682(8) 0.46443(5) 0.0857(4) Uani 1 1 d . . . .
O1 O 0.6760(5) 1.0533(11) 0.8464(8) 0.110(5) Uani 1 1 d . . . .
O2 O 0.6997(5) 0.9647(11) 0.8261(8) 0.102(4) Uani 1 1 d . . . .
O3 O 0.6968(8) 1.0926(12) 0.7536(12) 0.143(8) Uani 1 1 d . U . .
O4 O 0.8069(9) 1.029(2) 0.9426(10) 0.180(10) Uani 1 1 d . U . .
O5 O 0.9150(5) 0.9125(19) 0.8694(8) 0.145(7) Uani 1 1 d . . . .
O6 O 0.8043(5) 0.9885(9) 0.6811(8) 0.096(4) Uani 1 1 d . . . .
O7 O 0.8647(5) 0.7917(8) 0.7648(8) 0.108(5) Uani 1 1 d . . . .
O8 O 0.9174(5) 0.8055(9) 0.7770(12) 0.152(9) Uani 1 1 d . . . .
O9 O 0.8455(3) 0.5843(7) 0.7547(6) 0.074(3) Uani 1 1 d . . . .
O10 O 0.8682(4) 0.4953(8) 0.7272(8) 0.099(4) Uani 1 1 d . . . .
O11 O 0.7621(3) 0.5293(7) 0.6423(5) 0.067(3) Uani 1 1 d . . . .
O12 O 0.8266(4) 0.4278(10) 0.8226(6) 0.093(4) Uani 1 1 d . . . .
O13 O 0.6047(3) 0.6870(8) 0.6122(5) 0.080(3) Uani 1 1 d . . . .
O14 O 0.6759(4) 0.6119(8) 0.7997(5) 0.080(3) Uani 1 1 d . . . .
O15 O 0.6498(4) 0.7945(7) 0.7532(6) 0.072(3) Uani 1 1 d . . . .
O16 O 0.5962(3) 0.7850(7) 0.7405(5) 0.073(3) Uani 1 1 d . . . .
O17 O 1.1399(4) 0.5194(8) 1.0401(5) 0.089(4) Uani 1 1 d . . . .
O18 O 1.0905(4) 0.5412(7) 0.9462(5) 0.076(3) Uani 1 1 d . . . .
O19 O 1.0070(3) 0.4158(9) 0.9100(5) 0.075(3) Uani 1 1 d . . . .
O20 O 1.1143(3) 0.3637(8) 0.9327(4) 0.072(3) Uani 1 1 d . . . .
O21 O 0.9831(3) 0.1887(7) 0.6501(4) 0.068(3) Uani 1 1 d . . . .
O22 O 0.8744(3) 0.2791(7) 0.6182(4) 0.064(2) Uani 1 1 d . . . .
O23 O 0.8950(4) 0.3301(7) 0.5478(5) 0.080(3) Uani 1 1 d . . . .
O24 O 0.8476(4) 0.2384(8) 0.4800(5) 0.077(3) Uani 1 1 d . . . .
O25 O 0.8340(6) 0.5567(8) 0.4151(6) 0.124(7) Uani 1 1 d . . . .
O26 O 0.8791(6) 0.5382(8) 0.5127(6) 0.107(5) Uani 1 1 d . . . .
O27 O 0.9310(5) 0.6664(10) 0.5158(6) 0.102(4) Uani 1 1 d . . . .
O28 O 0.8546(5) 0.7248(10) 0.5555(6) 0.096(4) Uani 1 1 d . . . .
O29 O 1.0260(6) 0.8508(11) 0.8389(6) 0.124(6) Uani 1 1 d . . . .
O30 O 1.1015(7) 0.7954(14) 0.8030(8) 0.142(7) Uani 1 1 d . U . .
O31 O 1.1418(6) 0.8115(11) 0.9723(6) 0.138(8) Uani 1 1 d . . . .
O32 O 1.0984(4) 0.7211(10) 0.9028(5) 0.098(4) Uani 1 1 d . . . .
O36 O 0.9374(4) 0.6305(17) 0.8698(8) 0.161(10) Uani 1 1 d . . . .
O38 O 1.1795(7) 0.601(3) 0.9915(11) 0.25(2) Uani 1 1 d . . . .
O42 O 0.5682(8) 0.9678(19) 0.3875(9) 0.203(13) Uani 1 1 d . . . .
O43 O 0.8293(5) 0.6851(16) 1.0988(7) 0.132(7) Uani 1 1 d . . . .
N1 N 0.7538(9) 1.0734(15) 0.8488(15) 0.136(9) Uani 1 1 d . U . .
N2 N 0.8616(4) 0.9626(11) 0.7774(8) 0.085(4) Uani 1 1 d . . . .
N3 N 0.7919(4) 0.4702(7) 0.7291(5) 0.056(3) Uani 1 1 d . . . .
N4 N 0.6383(4) 0.6396(7) 0.7043(6) 0.059(3) Uani 1 1 d . . . .
N5 N 0.9401(5) 0.6166(11) 0.7696(8) 0.087(4) Uani 1 1 d . . . .
N6 N 1.0923(4) 0.4750(11) 0.7847(7) 0.076(4) Uani 1 1 d . . . .
N7 N 1.0609(4) 0.3795(7) 0.9230(5) 0.057(3) Uani 1 1 d . . . .
N8 N 0.9291(3) 0.2244(7) 0.6370(5) 0.050(2) Uani 1 1 d . . . .
N9 N 0.8927(5) 0.7065(9) 0.5339(6) 0.080(4) Uani 1 1 d . . . .
N10 N 1.0615(7) 0.8377(11) 0.8166(9) 0.101(5) Uani 1 1 d . U . .
N11 N 1.3129(5) 0.8591(9) 1.3709(5) 0.084(5) Uani 1 1 d . . . .
N12 N 1.1798(5) 0.7078(9) 1.0839(6) 0.078(4) Uani 1 1 d . . . .
C1 C 0.6992(7) 1.0375(16) 0.8431(11) 0.100(6) Uani 1 1 d . . . .
C2 C 0.7311(9) 1.110(2) 0.8662(14) 0.138(9) Uani 1 1 d D U . .
H2 H 0.7499 1.1180 0.9091 0.166 Uiso 1 1 calc R U . .
C3 C 0.7079(12) 1.194(2) 0.8323(19) 0.22(2) Uiso 1 1 d DG . . .
H3A H 0.6827 1.1758 0.7929 0.258 Uiso 1 1 calc R U . .
H3B H 0.6996 1.2198 0.8510 0.258 Uiso 1 1 calc R U . .
C4 C 0.7247(9) 1.269(2) 0.8235(13) 0.258 Uiso 1 1 d G U . .
H4 H 0.7342 1.2442 0.8058 0.258 Uiso 1 1 calc R U . .
C5 C 0.7611(10) 1.310(3) 0.8817(15) 0.214(19) Uiso 1 1 d G . . .
H5A H 0.7519 1.3434 0.8967 0.321 Uiso 1 1 calc R U . .
H5B H 0.7750 1.3491 0.8760 0.321 Uiso 1 1 calc R U . .
H5C H 0.7798 1.2644 0.9095 0.321 Uiso 1 1 calc R U . .
C6 C 0.6931(11) 1.340(2) 0.7824(15) 0.201(18) Uiso 1 1 d G . . .
H6A H 0.6917 1.3491 0.7508 0.302 Uiso 1 1 calc R U . .
H6B H 0.7009 1.3938 0.8041 0.302 Uiso 1 1 calc R U . .
H6C H 0.6666 1.3208 0.7661 0.302 Uiso 1 1 calc R U . .
C7 C 0.7341(9) 1.0704(13) 0.7936(13) 0.092(6) Uani 1 1 d . . . .
C8 C 0.7912(12) 1.036(2) 0.8922(18) 0.138(9) Uani 1 1 d D U . .
C9 C 0.8151(9) 1.0041(15) 0.8793(12) 0.108(7) Uani 1 1 d D U . .
C10 C 0.8510(9) 0.965(2) 0.9189(12) 0.129(9) Uani 1 1 d . U . .
H10 H 0.8606 0.9483 0.9553 0.154 Uiso 1 1 calc R U . .
C11 C 0.8739(7) 0.9489(16) 0.9070(9) 0.099(6) Uani 1 1 d . U . .
H11 H 0.9008 0.9275 0.9361 0.119 Uiso 1 1 calc R U . .
C12 C 0.8559(6) 0.9656(16) 0.8488(10) 0.096(6) Uani 1 1 d . . . .
C13 C 0.8172(5) 0.9969(11) 0.8069(8) 0.075(4) Uani 1 1 d . . . .
C14 C 0.7954(6) 1.0179(11) 0.8199(9) 0.082(5) Uani 1 1 d . . . .
C15 C 0.7567(6) 1.0484(12) 0.7791(11) 0.089(6) Uani 1 1 d . . . .
C16 C 0.7371(7) 1.0516(13) 0.7199(10) 0.091(6) Uani 1 1 d . . . .
H16 H 0.7095 1.0679 0.6903 0.109 Uiso 1 1 calc R U . .
C17 C 0.7585(6) 1.0311(11) 0.7060(9) 0.082(5) Uani 1 1 d . . . .
H17 H 0.7454 1.0358 0.6667 0.098 Uiso 1 1 calc R U . .
C18 C 0.7978(5) 1.0042(8) 0.7466(8) 0.066(4) Uani 1 1 d . . . .
C19 C 0.8196(6) 0.9858(11) 0.7317(10) 0.085(5) Uani 1 1 d . . . .
C20 C 0.8791(7) 0.9470(14) 0.8341(10) 0.091(5) Uani 1 1 d . . . .
C21 C 0.8843(6) 0.9362(9) 0.7628(12) 0.107(8) Uani 1 1 d D . . .
H21 H 0.8657 0.9479 0.7203 0.128 Uiso 1 1 calc R U . .
C22 C 0.9218(6) 0.9857(13) 0.7906(10) 0.096(6) Uiso 1 1 d D . . .
H22A H 0.9424 0.9711 0.8325 0.115 Uiso 1 1 calc R U . .
H22B H 0.9322 0.9656 0.7737 0.115 Uiso 1 1 calc DR U . .
C23 C 0.9175(8) 1.0811(16) 0.7849(11) 0.127(8) Uiso 1 1 d D . . .
H23 H 0.9101 1.1082 0.8048 0.152 Uiso 1 1 calc R U . .
C24 C 0.8905(8) 1.1079(19) 0.7217(10) 0.120(8) Uiso 1 1 d D . . .
H24A H 0.9066 1.1113 0.7121 0.180 Uiso 1 1 calc R U . .
H24B H 0.8785 1.1650 0.7156 0.180 Uiso 1 1 calc R U . .
H24C H 0.8689 1.0648 0.6965 0.180 Uiso 1 1 calc R U . .
C25 C 0.9595(13) 1.107(3) 0.810(3) 0.28(3) Uiso 1 1 d D . . .
H25A H 0.9791 1.1048 0.8530 0.420 Uiso 1 1 calc R U . .
H25B H 0.9583 1.1664 0.7981 0.420 Uiso 1 1 calc R U . .
H25C H 0.9677 1.0668 0.7966 0.420 Uiso 1 1 calc DR U . .
C26 C 0.8883(7) 0.8357(10) 0.7685(12) 0.100(7) Uani 1 1 d D . . .
C27 C 0.8475(5) 0.5107(9) 0.7376(8) 0.070(4) Uani 1 1 d . . . .
C28 C 0.8242(5) 0.4360(8) 0.7344(8) 0.062(4) Uani 1 1 d . . . .
H28 H 0.8438 0.4075 0.7734 0.074 Uiso 1 1 calc R U . .
C29 C 0.8110(4) 0.3664(7) 0.6923(6) 0.067(4) Uiso 1 1 d G . . .
H29A H 0.8346 0.3488 0.6988 0.081 Uiso 1 1 calc R U . .
H29B H 0.7906 0.3912 0.6526 0.081 Uiso 1 1 calc R U . .
C30 C 0.7932(3) 0.2857(7) 0.6943(5) 0.087(5) Uiso 1 1 d G . . .
H30 H 0.7707 0.3044 0.6905 0.105 Uiso 1 1 calc R U . .
C31 C 0.8247(4) 0.2388(11) 0.7526(6) 0.141(10) Uiso 1 1 d G . . .
H31A H 0.8509 0.2391 0.7644 0.211 Uiso 1 1 calc R U . .
H31B H 0.8161 0.1786 0.7487 0.211 Uiso 1 1 calc R U . .
H31C H 0.8273 0.2687 0.7821 0.211 Uiso 1 1 calc R U . .
C32 C 0.7757(4) 0.2214(9) 0.6446(7) 0.106(6) Uiso 1 1 d G . . .
H32A H 0.7461 0.2267 0.6145 0.159 Uiso 1 1 calc R U . .
H32B H 0.7832 0.1619 0.6599 0.159 Uiso 1 1 calc R U . .
H32C H 0.7866 0.2347 0.6278 0.159 Uiso 1 1 calc R U . .
C33 C 0.7618(4) 0.5198(9) 0.6805(7) 0.057(3) Uani 1 1 d . . . .
C34 C 0.7973(5) 0.4625(9) 0.7794(8) 0.062(4) Uani 1 1 d . . . .
C35 C 0.7660(5) 0.5028(9) 0.7740(7) 0.062(4) Uani 1 1 d . . . .
C36 C 0.7691(7) 0.5022(12) 0.8199(10) 0.085(5) Uani 1 1 d . . . .
H36 H 0.7920 0.4761 0.8556 0.101 Uiso 1 1 calc R U . .
C37 C 0.7397(6) 0.5385(12) 0.8154(7) 0.077(5) Uani 1 1 d . . . .
H37 H 0.7427 0.5366 0.8479 0.092 Uiso 1 1 calc R U . .
C38 C 0.7068(5) 0.5769(11) 0.7659(8) 0.069(4) Uani 1 1 d . . . .
C39 C 0.7020(4) 0.5822(8) 0.7165(6) 0.047(3) Uani 1 1 d . . . .
C40 C 0.7331(4) 0.5444(8) 0.7229(6) 0.047(3) Uani 1 1 d . . . .
C41 C 0.7296(4) 0.5561(7) 0.6747(6) 0.045(3) Uani 1 1 d . . . .
C42 C 0.6982(4) 0.5990(10) 0.6266(6) 0.059(3) Uani 1 1 d . . . .
H42 H 0.6970 0.6065 0.5960 0.070 Uiso 1 1 calc R U . .
C43 C 0.6666(4) 0.6334(9) 0.6203(6) 0.056(3) Uani 1 1 d . . . .
H43 H 0.6448 0.6648 0.5864 0.067 Uiso 1 1 calc R U . .
C44 C 0.6686(4) 0.6200(9) 0.6645(6) 0.051(3) Uani 1 1 d D . . .
C45 C 0.6342(4) 0.6527(11) 0.6570(6) 0.062(3) Uani 1 1 d D . . .
C46 C 0.6736(5) 0.6111(10) 0.7600(7) 0.066(4) Uani 1 1 d . . . .
C47 C 0.6054(5) 0.6761(12) 0.6990(8) 0.071(4) Uani 1 1 d . . . .
H47 H 0.5843 0.6969 0.6578 0.085 Uiso 1 1 calc DR U B .
C48 C 0.6191(4) 0.7547(10) 0.7334(7) 0.061(4) Uani 1 1 d . . . .
C50 C 0.5651(6) 0.5315(16) 0.6621(11) 0.107(7) Uiso 1 1 d G . . .
H50 H 0.5863 0.5022 0.6659 0.128 Uiso 1 1 calc R U A -1
C49 C 0.5844(6) 0.6094(12) 0.7033(7) 0.085(5) Uiso 1 1 d G . B -1
H49A H 0.5628 0.6392 0.6977 0.102 Uiso 1 1 calc R U B -1
H49B H 0.6040 0.5865 0.7435 0.102 Uiso 1 1 calc R U B -1
C51 C 0.5312(11) 0.566(2) 0.5986(7) 0.22(2) Uiso 1 1 d G . B -1
H51A H 0.5051 0.5658 0.5872 0.332 Uiso 1 1 d R U B -1
H51B H 0.5295 0.5275 0.5724 0.332 Uiso 1 1 d R U B -1
H51C H 0.5379 0.6249 0.5963 0.332 Uiso 1 1 d DR U B -1
C52 C 0.5490(10) 0.4665(15) 0.6775(13) 0.161(12) Uiso 1 1 d G . B -1
H52A H 0.5712 0.4459 0.7174 0.242 Uiso 1 1 calc R U B -1
H52B H 0.5369 0.4170 0.6507 0.242 Uiso 1 1 calc R U B -1
H52C H 0.5284 0.4945 0.6744 0.242 Uiso 1 1 calc R U B -1
C53 C 0.9307(5) 0.5760(11) 0.7263(8) 0.072(4) Uani 1 1 d . . C -1
H53 H 0.9031 0.5633 0.6930 0.087 Uiso 1 1 calc R U C -1
C54 C 0.9603(5) 0.5506(11) 0.7277(8) 0.068(4) Uani 1 1 d . . C -1
H54 H 0.9524 0.5221 0.6948 0.081 Uiso 1 1 calc R U C -1
C55 C 1.0010(4) 0.5655(9) 0.7755(6) 0.059(3) Uani 1 1 d . . C -1
C56 C 1.0097(5) 0.6133(12) 0.8201(7) 0.074(4) Uani 1 1 d . . C -1
H56 H 1.0368 0.6301 0.8528 0.088 Uiso 1 1 calc R U C -1
C57 C 0.9797(5) 0.6362(12) 0.8172(9) 0.080(5) Uani 1 1 d . . C -1
H57 H 0.9864 0.6663 0.8489 0.096 Uiso 1 1 calc R U C -1
C58 C 1.1004(5) 0.5074(13) 0.8284(9) 0.082(5) Uani 1 1 d . . C -1
H58 H 1.1281 0.5092 0.8639 0.098 Uiso 1 1 calc R U C -1
C59 C 1.0731(5) 0.5397(11) 0.8290(7) 0.068(4) Uani 1 1 d . . C -1
H59 H 1.0820 0.5630 0.8638 0.081 Uiso 1 1 calc R U C -1
C60 C 1.0318(5) 0.5380(10) 0.7778(7) 0.059(3) Uani 1 1 d . . C -1
C61 C 1.0233(5) 0.5073(16) 0.7305(9) 0.097(6) Uani 1 1 d D . C -1
H61 H 0.9960 0.5076 0.6938 0.117 Uiso 1 1 calc R U C -1
C62 C 1.0550(6) 0.4735(18) 0.7346(8) 0.106(7) Uani 1 1 d D . C -1
H62 H 1.0484 0.4510 0.7012 0.128 Uiso 1 1 calc R U C -1
C63 C 1.1093(5) 0.4975(10) 0.9916(6) 0.058(3) Uani 1 1 d . . D -1
C64 C 1.0891(5) 0.4093(11) 0.9846(6) 0.069(4) Uani 1 1 d . . D -1
H64 H 1.0719 0.4227 0.9923 0.083 Uiso 1 1 calc R U D -1
C65 C 1.1198(5) 0.3411(11) 1.0297(7) 0.070(4) Uiso 1 1 d . . D -1
H65A H 1.1352 0.3214 1.0203 0.084 Uiso 1 1 calc R U D -1
H65B H 1.1392 0.3700 1.0682 0.084 Uiso 1 1 calc R U D -1
C66 C 1.1034(7) 0.2605(17) 1.0355(10) 0.108(7) Uiso 1 1 d D . D -1
H66 H 1.0898 0.2190 1.0024 0.129 Uiso 1 1 calc R U D -1
C67 C 1.0749(8) 0.288(2) 1.0455(13) 0.129 Uiso 1 1 d . U D -1
H67A H 1.0847 0.3433 1.0672 0.161 Uiso 1 1 calc R U D -1
H67B H 1.0756 0.2430 1.0676 0.161 Uiso 1 1 calc DR U D -1
H67C H 1.0471 0.2961 1.0078 0.161 Uiso 1 1 calc R U D -1
C68 C 1.1356(8) 0.2175(19) 1.0941(11) 0.129 Uiso 1 1 d D U D -1
H68A H 1.1559 0.1907 1.0963 0.161 Uiso 1 1 calc R U D -1
H68B H 1.1231 0.1726 1.0992 0.161 Uiso 1 1 calc DR U D -1
H68C H 1.1485 0.2612 1.1249 0.161 Uiso 1 1 calc R U D -1
C69 C 1.0779(5) 0.3585(10) 0.9016(6) 0.060(3) Uani 1 1 d . . E -1
C70 C 1.0207(5) 0.3899(9) 0.8907(7) 0.061(4) Uani 1 1 d . . E -1
C71 C 0.9917(4) 0.3623(9) 0.8271(5) 0.050(3) Uani 1 1 d . . E -1
C72 C 0.9502(4) 0.3722(9) 0.7898(6) 0.055(3) Uani 1 1 d . . E -1
H72 H 0.9397 0.3989 0.8038 0.066 Uiso 1 1 calc R U E -1
C73 C 0.9234(4) 0.3438(9) 0.7323(6) 0.052(3) Uani 1 1 d . . E -1
H73 H 0.8951 0.3525 0.7072 0.062 Uiso 1 1 calc R U E -1
C74 C 0.9387(4) 0.3023(8) 0.7119(6) 0.049(3) Uani 1 1 d . . E -1
C75 C 0.9808(4) 0.2962(7) 0.7476(5) 0.043(3) Uani 1 1 d . . E -1
C76 C 1.0075(4) 0.3298(8) 0.8061(5) 0.044(3) Uani 1 1 d . . E -1
C77 C 1.0503(4) 0.3286(10) 0.8407(6) 0.059(3) Uani 1 1 d . . E -1
C78 C 1.0635(4) 0.2985(11) 0.8174(7) 0.064(4) Uani 1 1 d . . E -1
H78 H 1.0917 0.3006 0.8403 0.077 Uiso 1 1 calc R U E -1
C79 C 1.0384(4) 0.2641(11) 0.7614(7) 0.065(4) Uani 1 1 d . . E -1
H79 H 1.0492 0.2426 0.7468 0.078 Uiso 1 1 calc R U E -1
C80 C 0.9975(4) 0.2624(9) 0.7281(6) 0.052(3) Uani 1 1 d . . E -1
C81 C 0.9693(4) 0.2206(10) 0.6684(6) 0.059(3) Uani 1 1 d . . E -1
C82 C 0.9113(4) 0.2695(8) 0.6533(7) 0.057(3) Uani 1 1 d . . E -1
C83 C 0.9021(5) 0.1858(9) 0.5775(6) 0.061(4) Uani 1 1 d . . F -1
H83 H 0.9197 0.1570 0.5738 0.073 Uiso 1 1 calc R U F -1
C84 C 0.8783(5) 0.2588(12) 0.5314(7) 0.068(4) Uani 1 1 d . . F -1
C85 C 0.8729(5) 0.1155(9) 0.5660(7) 0.063(4) Uani 1 1 d . . F -1
H85A H 0.8548 0.1429 0.5688 0.075 Uiso 1 1 calc R U F -1
H85B H 0.8558 0.0930 0.5259 0.075 Uiso 1 1 calc R U F -1
C86 C 0.8947(6) 0.0403(12) 0.6080(9) 0.086(5) Uani 1 1 d D . F -1
H86 H 0.9119 0.0640 0.6483 0.103 Uiso 1 1 calc R U F -1
C87 C 0.8631(8) -0.0220(16) 0.5960(15) 0.133(10) Uani 1 1 d . . F -1
H87A H 0.8519 0.0044 0.6103 0.199 Uiso 1 1 calc R U F -1
H87B H 0.8761 -0.0774 0.6161 0.199 Uiso 1 1 calc R U F -1
H87C H 0.8411 -0.0323 0.5541 0.199 Uiso 1 1 calc R U F -1
C88 C 0.9224(10) -0.0092(14) 0.6053(17) 0.142(12) Uani 1 1 d D . F -1
H88A H 0.9125 -0.0012 0.5668 0.213 Uiso 1 1 calc R U F -1
H88B H 0.9222 -0.0713 0.6121 0.213 Uiso 1 1 calc R U F -1
H88C H 0.9500 0.0134 0.6351 0.213 Uiso 1 1 calc R U F -1
C89 C 0.8580(9) 0.5819(14) 0.4681(10) 0.123(10) Uani 1 1 d . . G -1
C90 C 0.8551(7) 0.6799(8) 0.4735(7) 0.078(5) Uani 1 1 d . . G -1
H90 H 0.8317 0.6894 0.4694 0.094 Uiso 1 1 calc R U G -1
C91 C 0.8479(8) 0.7366(13) 0.4274(9) 0.111(8) Uani 1 1 d . . G -1
H91A H 0.8668 0.7169 0.4242 0.133 Uiso 1 1 calc R U G -1
H91B H 0.8202 0.7249 0.3894 0.133 Uiso 1 1 calc R U G -1
C92 C 0.8526(8) 0.8332(13) 0.4364(10) 0.110(8) Uani 1 1 d D . G -1
H92 H 0.8804 0.8439 0.4754 0.132 Uiso 1 1 calc R U G -1
C93 C 0.8503(13) 0.8776(19) 0.3909(14) 0.173(16) Uani 1 1 d D . G -1
H93A H 0.8756 0.8674 0.4009 0.260 Uiso 1 1 calc R U G -1
H93B H 0.8463 0.9403 0.3905 0.260 Uiso 1 1 calc R U G -1
H93C H 0.8276 0.8532 0.3523 0.260 Uiso 1 1 calc R U G -1
C94 C 0.8240(9) 0.8668(16) 0.4392(10) 0.132(11) Uani 1 1 d . . G -1
H94A H 0.7962 0.8561 0.4020 0.198 Uiso 1 1 calc R U G -1
H94B H 0.8282 0.9296 0.4469 0.198 Uiso 1 1 calc R U G -1
H94C H 0.8285 0.8373 0.4705 0.198 Uiso 1 1 calc R U G -1
C95 C 0.9290(7) 0.6957(11) 0.5505(7) 0.093(7) Uani 1 1 d D . H -1
C96 C 0.8889(6) 0.7263(12) 0.5738(7) 0.085(5) Uani 1 1 d . . H -1
C97 C 0.9251(5) 0.7453(9) 0.6320(6) 0.062(4) Uani 1 1 d . . H -1
C98 C 0.9226(6) 0.7752(10) 0.6723(8) 0.079(5) Uani 1 1 d . . H -1
H98 H 0.8966 0.7770 0.6589 0.094 Uiso 1 1 calc R U H -1
C99 C 0.9537(6) 0.8000(11) 0.7260(9) 0.078(5) Uani 1 1 d . . H -1
H99 H 0.9507 0.8171 0.7513 0.094 Uiso 1 1 calc R U H -1
C100 C 0.9918(8) 0.8001(11) 0.7443(6) 0.113(10) Uani 1 1 d D . H -1
C101 C 0.9978(7) 0.7720(11) 0.7075(10) 0.087(5) Uani 1 1 d . . H -1
C102 C 0.9635(6) 0.7465(9) 0.6507(6) 0.070(4) Uani 1 1 d . . H -1
C103 C 0.9676(6) 0.7143(12) 0.6121(7) 0.082(5) Uani 1 1 d D . H -1
C104 C 1.0020(9) 0.7118(18) 0.6306(11) 0.111(7) Uani 1 1 d . . H -1
H104 H 1.0057 0.6911 0.6066 0.133 Uiso 1 1 calc R U H -1
C105 C 1.0369(7) 0.7413(15) 0.6903(12) 0.114(8) Uani 1 1 d . . H -1
H105 H 1.0630 0.7409 0.7039 0.137 Uiso 1 1 calc R U H -1
C106 C 1.0330(7) 0.7699(14) 0.7275(9) 0.090(5) Uani 1 1 d D . H -1
C107 C 1.0687(6) 0.8028(14) 0.7881(11) 0.108(7) Uani 1 1 d D U H -1
C108 C 1.0294(7) 0.8292(12) 0.8042(9) 0.104(7) Uani 1 1 d D . H -1
C109 C 1.0999(8) 0.8699(14) 0.8793(9) 0.107(7) Uani 1 1 d D . I -1
H109 H 1.1219 0.8761 0.8800 0.128 Uiso 1 1 calc R U I -1
C110 C 1.1125(6) 0.7973(16) 0.9203(8) 0.104(8) Uani 1 1 d . . I -1
C111 C 1.0966(10) 0.9585(16) 0.8982(13) 0.129(9) Uiso 1 1 d D . I -1
H11A H 1.0817 0.9470 0.9096 0.155 Uiso 1 1 calc R U I -1
H11B H 1.1245 0.9741 0.9344 0.155 Uiso 1 1 calc R U I -1
C112 C 1.0790(11) 1.038(2) 0.8634(16) 0.155 Uiso 1 1 d D U I -1
H112 H 1.0521 1.0238 0.8240 0.155 Uiso 1 1 calc R U I -1
C113 C 1.1082(14) 1.065(3) 0.857(2) 0.204(18) Uiso 1 1 d D . I -1
H11C H 1.1023 1.1249 0.8429 0.306 Uiso 1 1 calc R U I -1
H11D H 1.1047 1.0259 0.8299 0.306 Uiso 1 1 calc R U I -1
H11E H 1.1361 1.0613 0.8954 0.306 Uiso 1 1 calc R U I -1
C114 C 1.0733(18) 1.110(3) 0.889(2) 0.245 Uiso 1 1 d D U I -1
H11F H 1.0615 1.1609 0.8638 0.306 Uiso 1 1 calc R U I -1
H11G H 1.0995 1.1255 0.9277 0.306 Uiso 1 1 calc R U I -1
H11H H 1.0551 1.0900 0.8933 0.306 Uiso 1 1 calc R U I -1
C115 C 1.2764(7) 0.8336(10) 1.3449(8) 0.077(5) Uani 1 1 d . . J -1
H115 H 1.2691 0.8344 1.3663 0.093 Uiso 1 1 calc R U J -1
C116 C 1.2488(6) 0.8064(11) 1.2893(7) 0.081(5) Uani 1 1 d . . J -1
H116 H 1.2226 0.7885 1.2718 0.097 Uiso 1 1 calc R U J -1
C117 C 1.2599(7) 0.8050(12) 1.2570(8) 0.085(6) Uani 1 1 d . . J -1
C118 C 1.2984(5) 0.8333(11) 1.2854(7) 0.076(5) Uani 1 1 d . . J -1
H118 H 1.3068 0.8362 1.2655 0.091 Uiso 1 1 calc R U J -1
C119 C 1.3240(6) 0.8570(11) 1.3424(7) 0.076(5) Uani 1 1 d . . J -1
H119 H 1.3510 0.8727 1.3624 0.091 Uiso 1 1 calc R U J -1
C120 C 1.1769(8) 0.6829(16) 1.1210(10) 0.103(7) Uani 1 1 d . . J -1
H120 H 1.1579 0.6391 1.1092 0.123 Uiso 1 1 calc R U J -1
C121 C 1.2010(6) 0.7191(11) 1.1769(7) 0.076(4) Uani 1 1 d . . J -1
H121 H 1.1963 0.7060 1.2008 0.091 Uiso 1 1 calc R U J -1
C122 C 1.2309(6) 0.7727(10) 1.1951(7) 0.076(5) Uani 1 1 d . . J -1
C123 C 1.2353(6) 0.7989(12) 1.1585(8) 0.088(6) Uani 1 1 d . . J -1
H123 H 1.2559 0.8387 1.1713 0.105 Uiso 1 1 calc R U J -1
C124 C 1.2086(6) 0.7653(11) 1.1023(7) 0.077(5) Uani 1 1 d . . J -1
H124 H 1.2109 0.7836 1.0764 0.093 Uiso 1 1 calc R U J -1
O33 O 0.6670(4) 0.8424(9) 0.8737(6) 0.111(5) Uiso 1 1 d G . K -1
C125 C 0.6844(4) 0.7728(9) 0.8885(6) 0.097(6) Uiso 1 1 d G . K -1
H125 H 0.6886 0.7500 0.8655 0.116 Uiso 1 1 calc R U K -1
N13 N 0.6985(5) 0.7245(10) 0.9352(6) 0.148(8) Uiso 1 1 d G . K -1
C126 C 0.6933(10) 0.7546(17) 0.9728(10) 0.171(13) Uiso 1 1 d G . K -1
H12D H 0.6735 0.8020 0.9535 0.256 Uiso 1 1 calc R U K -1
H12E H 0.7193 0.7757 1.0095 0.256 Uiso 1 1 calc R U K -1
H12F H 0.6837 0.7065 0.9806 0.256 Uiso 1 1 calc R U K -1
C127 C 0.7189(8) 0.6420(13) 0.9492(11) 0.189(15) Uiso 1 1 d G . K -1
H12G H 0.7035 0.5955 0.9475 0.284 Uiso 1 1 calc R U K -1
H12H H 0.7461 0.6448 0.9885 0.284 Uiso 1 1 calc R U K -1
H12I H 0.7208 0.6300 0.9212 0.284 Uiso 1 1 calc R U K -1
O34 O 0.6046(5) 0.9748(10) 0.6994(7) 0.108(4) Uiso 1 1 d G . L -1
C128 C 0.6114(5) 1.0519(10) 0.7013(7) 0.156(12) Uiso 1 1 d G . L -1
H128 H 0.6199 1.0839 0.7336 0.187 Uiso 1 1 calc R U L -1
N14 N 0.6079(6) 1.0966(11) 0.6612(8) 0.206(14) Uiso 1 1 d G . L -1
C129 C 0.5951(11) 1.0525(18) 0.6104(10) 0.171(14) Uiso 1 1 d G . L -1
H12A H 0.5935 0.9897 0.6139 0.257 Uiso 1 1 calc R U L -1
H12B H 0.6146 1.0639 0.6076 0.257 Uiso 1 1 calc R U L -1
H12C H 0.5684 1.0742 0.5753 0.257 Uiso 1 1 calc R U L -1
C130 C 0.6168(11) 1.1888(12) 0.6673(15) 0.22(2) Uiso 1 1 d G . L -1
H13G H 0.6208 1.2050 0.6419 0.336 Uiso 1 1 calc R U L -1
H13H H 0.6415 1.2017 0.7078 0.336 Uiso 1 1 calc R U L -1
H13I H 0.5942 1.2222 0.6563 0.336 Uiso 1 1 calc R U L -1
O35 O 0.8460(4) 0.6932(9) 0.6626(6) 0.091(4) Uiso 1 1 d . . M -1
C131 C 0.8084(6) 0.6849(13) 0.6319(8) 0.086(5) Uiso 1 1 d . . M -1
H131 H 0.7999 0.6416 0.6427 0.103 Uiso 1 1 calc R U M -1
N15 N 0.7811(4) 0.7314(11) 0.5871(7) 0.083(4) Uiso 1 1 d D . M -1
C132 C 0.7908(11) 0.802(3) 0.5691(16) 0.152(11) Uiso 1 1 d . . M -1
H13A H 0.8190 0.8192 0.6016 0.228 Uiso 1 1 calc R U M -1
H13B H 0.7729 0.8512 0.5571 0.228 Uiso 1 1 calc R U M -1
H13C H 0.7870 0.7828 0.5364 0.228 Uiso 1 1 calc R U M -1
C133 C 0.7395(6) 0.7143(18) 0.5543(11) 0.114(7) Uiso 1 1 d D . M -1
H13D H 0.7272 0.6848 0.5180 0.171 Uiso 1 1 calc R U M -1
H13E H 0.7254 0.7694 0.5453 0.171 Uiso 1 1 calc R U M -1
H13F H 0.7375 0.6771 0.5770 0.171 Uiso 1 1 calc R U M -1
O37 O 1.0876(5) 0.7115(11) 0.9952(7) 0.120(5) Uiso 1 1 d G . N -1
C134 C 1.0587(5) 0.7585(11) 0.9598(6) 0.124(8) Uiso 1 1 d G . N -1
H134 H 1.0534 0.7738 0.9262 0.148 Uiso 1 1 calc R U N -1
N16 N 1.0332(4) 0.7911(10) 0.9640(7) 0.142(8) Uiso 1 1 d G . N -1
C136 C 1.0393(8) 0.771(2) 1.0140(11) 0.158(12) Uiso 1 1 d G . N -1
H13P H 1.0245 0.7177 1.0063 0.237 Uiso 1 1 calc DR U N -1
H13Q H 1.0293 0.8192 1.0211 0.237 Uiso 1 1 calc R U N -1
H13R H 1.0682 0.7623 1.0482 0.237 Uiso 1 1 calc R U N -1
C135 C 0.9993(7) 0.8468(17) 0.9193(11) 0.168(13) Uiso 1 1 d G . N -1
H13S H 1.0092 0.8975 0.9136 0.251 Uiso 1 1 calc R U N -1
H13T H 0.9858 0.8662 0.9313 0.251 Uiso 1 1 calc R U N -1
H13U H 0.9802 0.8142 0.8828 0.251 Uiso 1 1 calc R U N -1
O39 O 0.9073(4) 0.3997(13) 0.4678(6) 0.118(5) Uiso 1 1 d G . O -1
C137 C 0.9345(5) 0.3465(10) 0.4964(7) 0.183(15) Uiso 1 1 d G . O -1
H137 H 0.9280 0.2885 0.4821 0.219 Uiso 1 1 calc R U O -1
N17 N 0.9734(4) 0.3625(13) 0.5470(7) 0.155(9) Uiso 1 1 d G . O -1
C138 C 0.9859(6) 0.4495(17) 0.5718(11) 0.186 Uiso 1 1 d G U O -1
H13J H 0.9758 0.4618 0.5899 0.232 Uiso 1 1 calc R U O -1
H13K H 0.9747 0.4921 0.5410 0.232 Uiso 1 1 calc R U O -1
H13L H 1.0155 0.4531 0.6011 0.232 Uiso 1 1 calc R U O -1
C139 C 1.0038(7) 0.2944(19) 0.5779(12) 0.186 Uiso 1 1 d G U O -1
H13M H 0.9946 0.2452 0.5517 0.232 Uiso 1 1 calc R U O -1
H13N H 1.0082 0.2749 0.6111 0.232 Uiso 1 1 calc R U O -1
H13O H 1.0293 0.3169 0.5919 0.232 Uiso 1 1 calc R U O -1
O40 O 0.8025(4) 0.4257(11) 0.4598(6) 0.111(5) Uani 1 1 d D . . .
C140 C 0.8152(5) 0.4329(11) 0.5082(8) 0.086(5) Uani 1 1 d D . . .
H140 H 0.8381 0.4000 0.5396 0.103 Uiso 1 1 calc R U . .
N18 N 0.7974(5) 0.4859(11) 0.5174(7) 0.096(5) Uani 1 1 d D . . .
C141 C 0.7679(10) 0.556(2) 0.4795(15) 0.148(12) Uani 1 1 d . . . .
H14D H 0.7503 0.5637 0.4863 0.223 Uiso 1 1 calc R U . .
H14E H 0.7515 0.5410 0.4387 0.223 Uiso 1 1 calc R U . .
H14F H 0.7824 0.6108 0.4885 0.223 Uiso 1 1 calc R U . .
C142 C 0.8147(9) 0.491(2) 0.5768(10) 0.150(13) Uani 1 1 d D . . .
H14A H 0.8171 0.4317 0.5908 0.224 Uiso 1 1 calc R U . .
H14B H 0.7970 0.5255 0.5771 0.224 Uiso 1 1 calc R U . .
H14C H 0.8415 0.5176 0.6023 0.224 Uiso 1 1 calc R U . .
O41 O 0.7247(6) 0.9876(16) 1.0331(10) 0.174(9) Uiso 1 1 d G . . .
C143 C 0.7325(5) 0.9590(14) 1.0065(7) 0.145(10) Uiso 1 1 d G . . .
H143 H 0.7111 0.9574 0.9653 0.174 Uiso 1 1 calc R U . .
N19 N 0.7693(5) 0.9289(12) 1.0303(8) 0.136(7) Uiso 1 1 d G . . .
C144 C 0.8037(6) 0.929(3) 1.0930(9) 0.208(18) Uiso 1 1 d G . . .
H14G H 0.7944 0.9418 1.1121 0.312 Uiso 1 1 calc R U . .
H14H H 0.8231 0.9736 1.1035 0.312 Uiso 1 1 calc R U . .
H14I H 0.8168 0.8719 1.1056 0.312 Uiso 1 1 calc R U . .
C145 C 0.7756(9) 0.896(2) 0.9947(12) 0.22(2) Uiso 1 1 d G . . .
H14J H 0.7649 0.8365 0.9820 0.329 Uiso 1 1 calc R U . .
H14K H 0.8046 0.8955 1.0174 0.329 Uiso 1 1 calc R U . .
H14L H 0.7615 0.9333 0.9605 0.329 Uiso 1 1 calc R U . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.7940 1.1970 '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'
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
O2 Cd1 O34 92.9(6) . .
O2 Cd1 N6 129.4(6) . 3_455
O34 Cd1 N6 86.0(5) . 3_455
O2 Cd1 O33 94.7(6) . .
O34 Cd1 O33 172.4(6) . .
N6 Cd1 O33 88.8(5) 3_455 .
O2 Cd1 O15 87.5(5) . .
O34 Cd1 O15 85.7(5) . .
N6 Cd1 O15 142.6(5) 3_455 .
O33 Cd1 O15 95.2(5) . .
O2 Cd1 O16 142.3(5) . .
O34 Cd1 O16 89.5(5) . .
N6 Cd1 O16 88.3(5) 3_455 .
O33 Cd1 O16 84.9(5) . .
O15 Cd1 O16 55.2(3) . .
O2 Cd1 O1 51.2(5) . .
O34 Cd1 O1 94.5(6) . .
N6 Cd1 O1 78.4(5) 3_455 .
O33 Cd1 O1 89.8(6) . .
O15 Cd1 O1 138.6(4) . .
O16 Cd1 O1 165.9(4) . .
O2 Cd1 C48 114.1(5) . .
O34 Cd1 C48 86.5(5) . .
N6 Cd1 C48 116.3(5) 3_455 .
O33 Cd1 C48 90.9(5) . .
O15 Cd1 C48 26.7(4) . .
O16 Cd1 C48 28.5(4) . .
O1 Cd1 C48 165.2(4) . .
O2 Cd1 C1 26.6(6) . .
O34 Cd1 C1 91.1(7) . .
N6 Cd1 C1 102.8(7) 3_455 .
O33 Cd1 C1 95.3(6) . .
O15 Cd1 C1 113.8(6) . .
O16 Cd1 C1 168.8(6) . .
O1 Cd1 C1 24.9(6) . .
C48 Cd1 C1 140.5(6) . .
O9 Cd2 N5 128.7(5) . .
O9 Cd2 O7 91.8(5) . .
N5 Cd2 O7 139.6(5) . .
O9 Cd2 O35 95.2(5) . .
N5 Cd2 O35 92.1(6) . .
O7 Cd2 O35 83.8(6) . .
O9 Cd2 O8 146.7(5) . .
N5 Cd2 O8 84.5(6) . .
O7 Cd2 O8 55.1(5) . .
O35 Cd2 O8 85.1(7) . .
O9 Cd2 O36 85.0(6) . .
N5 Cd2 O36 87.3(6) . .
O7 Cd2 O36 96.8(7) . .
O35 Cd2 O36 179.3(6) . .
O8 Cd2 O36 95.1(9) . .
O9 Cd2 C26 118.8(5) . .
N5 Cd2 C26 112.5(6) . .
O7 Cd2 C26 27.1(5) . .
O35 Cd2 C26 81.7(7) . .
O8 Cd2 C26 28.1(5) . .
O36 Cd2 C26 98.7(8) . .
N12 Cd3 O18 135.8(5) . .
N12 Cd3 O32 133.1(5) . .
O18 Cd3 O32 90.0(5) . .
N12 Cd3 O37 83.6(6) . .
O18 Cd3 O37 85.2(5) . .
O32 Cd3 O37 92.6(6) . .
N12 Cd3 O38 94.7(8) . .
O18 Cd3 O38 94.7(12) . .
O32 Cd3 O38 89.9(9) . .
O37 Cd3 O38 177.5(10) . .
N12 Cd3 O17 83.3(4) . .
O18 Cd3 O17 54.2(4) . .
O32 Cd3 O17 143.6(5) . .
O37 Cd3 O17 90.4(6) . .
O38 Cd3 O17 87.5(13) . .
N12 Cd3 O31 80.3(5) . .
O18 Cd3 O31 142.1(4) . .
O32 Cd3 O31 52.8(5) . .
O37 Cd3 O31 89.2(7) . .
O38 Cd3 O31 92.3(14) . .
O17 Cd3 O31 163.5(4) . .
N12 Cd3 C63 109.2(5) . .
O18 Cd3 C63 27.6(4) . .
O32 Cd3 C63 117.4(5) . .
O37 Cd3 C63 87.4(5) . .
O38 Cd3 C63 91.4(13) . .
O17 Cd3 C63 26.6(4) . .
O31 Cd3 C63 169.4(4) . .
O23 Cd4 N11 129.6(5) . 3_444
O23 Cd4 O39 88.3(5) . .
N11 Cd4 O39 88.1(6) 3_444 .
O23 Cd4 O26 92.8(5) . .
N11 Cd4 O26 137.6(5) 3_444 .
O39 Cd4 O26 91.5(7) . .
O23 Cd4 O40 94.6(5) . .
N11 Cd4 O40 92.6(6) 3_444 .
O39 Cd4 O40 175.6(6) . .
O26 Cd4 O40 85.1(6) . .
O23 Cd4 O25 147.8(4) . .
N11 Cd4 O25 82.5(5) 3_444 .
O39 Cd4 O25 91.1(7) . .
O26 Cd4 O25 55.1(4) . .
O40 Cd4 O25 84.7(7) . .
O23 Cd4 C89 119.8(6) . .
N11 Cd4 C89 110.6(6) 3_444 .
O39 Cd4 C89 92.2(9) . .
O26 Cd4 C89 27.0(6) . .
O40 Cd4 C89 83.6(8) . .
O25 Cd4 C89 28.1(6) . .
C1 O1 Cd1 86.3(15) . .
C1 O2 Cd1 99.6(12) . .
C26 O7 Cd2 92.6(11) . .
C26 O8 Cd2 87.4(11) . .
C27 O9 Cd2 101.3(9) . .
C48 O15 Cd1 95.1(9) . .
C48 O16 Cd1 89.2(9) . .
C63 O17 Cd3 84.5(9) . .
C63 O18 Cd3 95.1(9) . .
C84 O23 Cd4 102.3(10) . .
C89 O25 Cd4 81.3(13) . .
C89 O26 Cd4 94.4(11) . .
C110 O31 Cd3 87.3(12) . .
C110 O32 Cd3 98.4(11) . .
C7 N1 C8 123(2) . .
C7 N1 C2 119(3) . .
C8 N1 C2 117(3) . .
C20 N2 C19 121.1(17) . .
C20 N2 C21 117.9(17) . .
C19 N2 C21 119.6(19) . .
C33 N3 C34 123.9(11) . .
C33 N3 C28 117.7(12) . .
C34 N3 C28 117.6(12) . .
C45 N4 C46 125.6(12) . .
C45 N4 C47 117.0(12) . .
C46 N4 C47 116.1(12) . .
C53 N5 C57 119.9(17) . .
C53 N5 Cd2 119.6(13) . .
C57 N5 Cd2 120.4(14) . .
C58 N6 C62 119.2(14) . .
C58 N6 Cd1 124.1(12) . 3_545
C62 N6 Cd1 116.6(12) . 3_545
C70 N7 C69 125.9(12) . .
C70 N7 C64 116.1(12) . .
C69 N7 C64 117.0(12) . .
C81 N8 C82 125.8(12) . .
C81 N8 C83 115.1(12) . .
C82 N8 C83 118.7(12) . .
C95 N9 C96 123.5(15) . .
C95 N9 C90 117.9(14) . .
C96 N9 C90 117.5(17) . .
C108 N10 C107 124(2) . .
C108 N10 C109 118(2) . .
C107 N10 C109 115(2) . .
C115 N11 C119 119.7(15) . .
C115 N11 Cd4 119.0(14) . 3_556
C119 N11 Cd4 121.4(14) . 3_556
C120 N12 C124 118.4(16) . .
C120 N12 Cd3 117.9(14) . .
C124 N12 Cd3 123.5(11) . .
O1 C1 O2 121.4(19) . .
O1 C1 C2 115(2) . .
O2 C1 C2 123(2) . .
O1 C1 Cd1 68.8(12) . .
O2 C1 Cd1 53.8(10) . .
C2 C1 Cd1 172.7(18) . .
C3 C2 C1 108(2) . .
C3 C2 N1 110(3) . .
C1 C2 N1 102(2) . .
C3 C2 H2 111.9 . .
C1 C2 H2 111.9 . .
N1 C2 H2 111.9 . .
C4 C3 C2 125(3) . .
C4 C3 H3A 106.1 . .
C2 C3 H3A 106.1 . .
C4 C3 H3B 106.1 . .
C2 C3 H3B 106.1 . .
H3A C3 H3B 106.3 . .
C3 C4 C5 110.9 . .
C3 C4 C6 113.2 . .
C5 C4 C6 109.2 . .
C3 C4 H4 107.8 . .
C5 C4 H4 107.8 . .
C6 C4 H4 107.8 . .
C4 C5 H5A 109.5 . .
C4 C5 H5B 109.5 . .
H5A C5 H5B 109.5 . .
C4 C5 H5C 109.5 . .
H5A C5 H5C 109.5 . .
H5B C5 H5C 109.5 . .
C4 C6 H6A 109.5 . .
C4 C6 H6B 109.5 . .
H6A C6 H6B 109.5 . .
C4 C6 H6C 109.5 . .
H6A C6 H6C 109.5 . .
H6B C6 H6C 109.5 . .
O3 C7 N1 122(2) . .
O3 C7 C15 120(2) . .
N1 C7 C15 118(3) . .
O4 C8 N1 123(3) . .
O4 C8 C9 117(4) . .
N1 C8 C9 120(3) . .
C10 C9 C14 123(2) . .
C10 C9 C8 123(3) . .
C14 C9 C8 114(3) . .
C9 C10 C11 120(2) . .
C9 C10 H10 120.0 . .
C11 C10 H10 120.0 . .
C10 C11 C12 118(2) . .
C10 C11 H11 121.2 . .
C12 C11 H11 121.2 . .
C13 C12 C11 121(2) . .
C13 C12 C20 120(2) . .
C11 C12 C20 119.2(19) . .
C14 C13 C12 121(2) . .
C14 C13 C18 118.6(16) . .
C12 C13 C18 120.4(18) . .
C15 C14 C13 122(2) . .
C15 C14 C9 121(2) . .
C13 C14 C9 116.3(19) . .
C14 C15 C16 119(2) . .
C14 C15 C7 122(2) . .
C16 C15 C7 119(2) . .
C17 C16 C15 119.5(19) . .
C17 C16 H16 120.3 . .
C15 C16 H16 120.3 . .
C18 C17 C16 123(2) . .
C18 C17 H17 118.7 . .
C16 C17 H17 118.7 . .
C17 C18 C19 121.7(19) . .
C17 C18 C13 117.9(16) . .
C19 C18 C13 120.4(16) . .
O6 C19 C18 123.1(19) . .
O6 C19 N2 119(2) . .
C18 C19 N2 118(2) . .
O5 C20 N2 115.9(19) . .
O5 C20 C12 125(2) . .
N2 C20 C12 119.4(18) . .
N2 C21 C22 117.0(17) . .
N2 C21 C26 106.8(14) . .
C22 C21 C26 116.6(16) . .
N2 C21 H21 105.1 . .
C22 C21 H21 105.1 . .
C26 C21 H21 105.1 . .
C23 C22 C21 116.0(18) . .
C23 C22 H22A 108.3 . .
C21 C22 H22A 108.3 . .
C23 C22 H22B 108.3 . .
C21 C22 H22B 108.3 . .
H22A C22 H22B 107.4 . .
C22 C23 C24 111(2) . .
C22 C23 C25 101(2) . .
C24 C23 C25 102(3) . .
C22 C23 H23 114.2 . .
C24 C23 H23 114.2 . .
C25 C23 H23 114.2 . .
C23 C24 H24A 109.5 . .
C23 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
C23 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
C23 C25 H25A 109.5 . .
C23 C25 H25B 109.5 . .
H25A C25 H25B 109.5 . .
C23 C25 H25C 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
O7 C26 O8 124.2(16) . .
O7 C26 C21 121.3(16) . .
O8 C26 C21 114.5(15) . .
O7 C26 Cd2 60.3(9) . .
O8 C26 Cd2 64.5(9) . .
C21 C26 Cd2 172.3(19) . .
O10 C27 O9 125.7(15) . .
O10 C27 C28 118.5(14) . .
O9 C27 C28 115.6(13) . .
N3 C28 C29 114.4(12) . .
N3 C28 C27 110.2(10) . .
C29 C28 C27 115.3(13) . .
N3 C28 H28 105.3 . .
C29 C28 H28 105.3 . .
C27 C28 H28 105.3 . .
C28 C29 C30 116.5(9) . .
C28 C29 H29A 108.2 . .
C30 C29 H29A 108.2 . .
C28 C29 H29B 108.2 . .
C30 C29 H29B 108.2 . .
H29A C29 H29B 107.3 . .
C29 C30 C31 111.0 . .
C29 C30 C32 113.1 . .
C31 C30 C32 109.3 . .
C29 C30 H30 107.8 . .
C31 C30 H30 107.8 . .
C32 C30 H30 107.8 . .
C30 C31 H31A 109.5 . .
C30 C31 H31B 109.5 . .
H31A C31 H31B 109.5 . .
C30 C31 H31C 109.5 . .
H31A C31 H31C 109.5 . .
H31B C31 H31C 109.5 . .
C30 C32 H32A 109.5 . .
C30 C32 H32B 109.5 . .
H32A C32 H32B 109.5 . .
C30 C32 H32C 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
O11 C33 N3 119.1(12) . .
O11 C33 C41 122.1(13) . .
N3 C33 C41 118.7(12) . .
O12 C34 N3 120.4(13) . .
O12 C34 C35 123.5(15) . .
N3 C34 C35 116.0(13) . .
C36 C35 C40 118.6(14) . .
C36 C35 C34 120.6(15) . .
C40 C35 C34 120.8(14) . .
C37 C36 C35 121.5(17) . .
C37 C36 H36 119.2 . .
C35 C36 H36 119.2 . .
C38 C37 C36 121.4(15) . .
C38 C37 H37 119.3 . .
C36 C37 H37 119.3 . .
C37 C38 C39 120.2(13) . .
C37 C38 C46 121.2(14) . .
C39 C38 C46 118.6(14) . .
C44 C39 C40 120.6(11) . .
C44 C39 C38 122.6(12) . .
C40 C39 C38 116.8(12) . .
C35 C40 C39 121.4(12) . .
C35 C40 C41 122.2(12) . .
C39 C40 C41 116.3(11) . .
C42 C41 C40 121.0(12) . .
C42 C41 C33 121.2(12) . .
C40 C41 C33 117.7(12) . .
C41 C42 C43 121.8(13) . .
C41 C42 H42 119.1 . .
C43 C42 H42 119.1 . .
C44 C43 C42 118.0(13) . .
C44 C43 H43 121.0 . .
C42 C43 H43 121.0 . .
C43 C44 C39 121.8(11) . .
C43 C44 C45 118.4(12) . .
C39 C44 C45 119.7(11) . .
O13 C45 N4 122.5(11) . .
O13 C45 C44 121.3(12) . .
N4 C45 C44 116.2(12) . .
O14 C46 N4 120.9(14) . .
O14 C46 C38 122.6(15) . .
N4 C46 C38 116.5(13) . .
C48 C47 C49 118.1(12) . .
C48 C47 N4 110.7(12) . .
C49 C47 N4 113.7(15) . .
C48 C47 H47 104.2 . .
C49 C47 H47 104.2 . .
N4 C47 H47 104.2 . .
O15 C48 O16 120.5(14) . .
O15 C48 C47 122.6(13) . .
O16 C48 C47 116.9(13) . .
O15 C48 Cd1 58.2(8) . .
O16 C48 Cd1 62.3(8) . .
C47 C48 Cd1 174.6(12) . .
C52 C50 C49 110.9(17) . .
C52 C50 C51 111.9(18) . .
C49 C50 C51 108.4(19) . .
C52 C50 H50 108.5 . .
C49 C50 H50 108.5 . .
C51 C50 H50 108.5 . .
C47 C49 C50 119.1(15) . .
C47 C49 H49A 107.5 . .
C50 C49 H49A 107.5 . .
C47 C49 H49B 107.5 . .
C50 C49 H49B 107.5 . .
H49A C49 H49B 107.0 . .
C50 C51 H51A 110.0 . .
C50 C51 H51B 109.1 . .
H51A C51 H51B 109.5 . .
C50 C51 H51C 109.3 . .
H51A C51 H51C 109.6 . .
H51B C51 H51C 109.4 . .
C50 C52 H52A 109.5 . .
C50 C52 H52B 109.5 . .
H52A C52 H52B 109.5 . .
C50 C52 H52C 109.5 . .
H52A C52 H52C 109.5 . .
H52B C52 H52C 109.5 . .
N5 C53 C54 120.8(16) . .
N5 C53 H53 119.6 . .
C54 C53 H53 119.6 . .
C55 C54 C53 122.2(16) . .
C55 C54 H54 118.9 . .
C53 C54 H54 118.9 . .
C54 C55 C56 115.0(14) . .
C54 C55 C60 122.6(14) . .
C56 C55 C60 122.3(13) . .
C57 C56 C55 120.7(16) . .
C57 C56 H56 119.6 . .
C55 C56 H56 119.6 . .
C56 C57 N5 121.2(18) . .
C56 C57 H57 119.4 . .
N5 C57 H57 119.4 . .
N6 C58 C59 126.3(17) . .
N6 C58 H58 116.8 . .
C59 C58 H58 116.8 . .
C58 C59 C60 119.3(15) . .
C58 C59 H59 120.3 . .
C60 C59 H59 120.3 . .
C61 C60 C59 114.4(14) . .
C61 C60 C55 122.6(15) . .
C59 C60 C55 123.0(14) . .
C60 C61 C62 121.8(17) . .
C60 C61 H61 119.1 . .
C62 C61 H61 119.1 . .
N6 C62 C61 118.8(16) . .
N6 C62 H62 120.6 . .
C61 C62 H62 120.6 . .
O17 C63 O18 126.2(15) . .
O17 C63 C64 117.8(12) . .
O18 C63 C64 115.8(13) . .
O17 C63 Cd3 68.9(9) . .
O18 C63 Cd3 57.3(8) . .
C64 C63 Cd3 171.5(11) . .
N7 C64 C65 114.8(13) . .
N7 C64 C63 109.7(12) . .
C65 C64 C63 113.1(13) . .
N7 C64 H64 106.2 . .
C65 C64 H64 106.2 . .
C63 C64 H64 106.2 . .
C66 C65 C64 117.5(15) . .
C66 C65 H65A 107.9 . .
C64 C65 H65A 107.9 . .
C66 C65 H65B 107.9 . .
C64 C65 H65B 107.9 . .
H65A C65 H65B 107.2 . .
C68 C66 C65 111(2) . .
C68 C66 C67 95.7(18) . .
C65 C66 C67 110(2) . .
C68 C66 H66 112.7 . .
C65 C66 H66 112.7 . .
C67 C66 H66 112.7 . .
C66 C67 H67A 109.5 . .
C66 C67 H67B 109.5 . .
H67A C67 H67B 109.5 . .
C66 C67 H67C 109.5 . .
H67A C67 H67C 109.5 . .
H67B C67 H67C 109.5 . .
C66 C68 H68A 109.5 . .
C66 C68 H68B 109.5 . .
H68A C68 H68B 109.5 . .
C66 C68 H68C 109.5 . .
H68A C68 H68C 109.5 . .
H68B C68 H68C 109.5 . .
O20 C69 N7 120.5(13) . .
O20 C69 C77 122.1(13) . .
N7 C69 C77 117.4(12) . .
O19 C70 N7 124.2(13) . .
O19 C70 C71 119.3(14) . .
N7 C70 C71 116.4(12) . .
C76 C71 C72 119.9(12) . .
C76 C71 C70 118.8(12) . .
C72 C71 C70 121.3(12) . .
C71 C72 C73 121.5(11) . .
C71 C72 H72 119.2 . .
C73 C72 H72 119.2 . .
C72 C73 C74 119.4(11) . .
C72 C73 H73 120.3 . .
C74 C73 H73 120.3 . .
C73 C74 C75 120.1(12) . .
C73 C74 C82 119.8(11) . .
C75 C74 C82 120.0(12) . .
C80 C75 C74 122.5(12) . .
C80 C75 C76 118.7(11) . .
C74 C75 C76 118.7(11) . .
C71 C76 C77 122.2(12) . .
C71 C76 C75 119.8(11) . .
C77 C76 C75 118.0(11) . .
C78 C77 C76 119.1(14) . .
C78 C77 C69 122.6(13) . .
C76 C77 C69 118.2(12) . .
C77 C78 C79 124.0(14) . .
C77 C78 H78 118.0 . .
C79 C78 H78 118.0 . .
C80 C79 C78 117.9(13) . .
C80 C79 H79 121.1 . .
C78 C79 H79 121.1 . .
C79 C80 C75 122.2(12) . .
C79 C80 C81 119.7(12) . .
C75 C80 C81 118.1(12) . .
O21 C81 N8 123.6(13) . .
O21 C81 C80 119.9(12) . .
N8 C81 C80 116.4(12) . .
O22 C82 N8 120.3(14) . .
O22 C82 C74 123.4(13) . .
N8 C82 C74 116.3(12) . .
N8 C83 C84 109.8(11) . .
N8 C83 C85 113.2(12) . .
C84 C83 C85 110.9(13) . .
N8 C83 H83 107.6 . .
C84 C83 H83 107.6 . .
C85 C83 H83 107.6 . .
O23 C84 O24 125.8(15) . .
O23 C84 C83 115.0(14) . .
O24 C84 C83 118.4(15) . .
C86 C85 C83 113.0(13) . .
C86 C85 H85A 109.0 . .
C83 C85 H85A 109.0 . .
C86 C85 H85B 109.0 . .
C83 C85 H85B 109.0 . .
H85A C85 H85B 107.8 . .
C85 C86 C88 113.0(17) . .
C85 C86 C87 108.9(17) . .
C88 C86 C87 110.7(19) . .
C85 C86 H86 108.0 . .
C88 C86 H86 108.0 . .
C87 C86 H86 108.0 . .
C86 C87 H87A 109.5 . .
C86 C87 H87B 109.5 . .
H87A C87 H87B 109.5 . .
C86 C87 H87C 109.5 . .
H87A C87 H87C 109.5 . .
H87B C87 H87C 109.5 . .
C86 C88 H88A 109.5 . .
C86 C88 H88B 109.5 . .
H88A C88 H88B 109.5 . .
C86 C88 H88C 109.5 . .
H88A C88 H88C 109.5 . .
H88B C88 H88C 109.5 . .
O26 C89 O25 129.2(19) . .
O26 C89 C90 117.8(15) . .
O25 C89 C90 113(2) . .
O26 C89 Cd4 58.6(10) . .
O25 C89 Cd4 70.7(10) . .
C90 C89 Cd4 170(2) . .
N9 C90 C89 107.5(16) . .
N9 C90 C91 111.7(16) . .
C89 C90 C91 115.2(17) . .
N9 C90 H90 107.4 . .
C89 C90 H90 107.4 . .
C91 C90 H90 107.4 . .
C92 C91 C90 117.9(18) . .
C92 C91 H91A 107.8 . .
C90 C91 H91A 107.8 . .
C92 C91 H91B 107.8 . .
C90 C91 H91B 107.8 . .
H91A C91 H91B 107.2 . .
C94 C92 C91 110(2) . .
C94 C92 C93 115(2) . .
C91 C92 C93 110(2) . .
C94 C92 H92 106.9 . .
C91 C92 H92 106.9 . .
C93 C92 H92 106.9 . .
C92 C93 H93A 109.5 . .
C92 C93 H93B 109.5 . .
H93A C93 H93B 109.5 . .
C92 C93 H93C 109.5 . .
H93A C93 H93C 109.5 . .
H93B C93 H93C 109.5 . .
C92 C94 H94A 109.5 . .
C92 C94 H94B 109.5 . .
H94A C94 H94B 109.5 . .
C92 C94 H94C 109.5 . .
H94A C94 H94C 109.5 . .
H94B C94 H94C 109.5 . .
O27 C95 N9 121.3(16) . .
O27 C95 C103 119(2) . .
N9 C95 C103 119.6(17) . .
O28 C96 C97 125(2) . .
O28 C96 N9 118.5(16) . .
C97 C96 N9 116.9(19) . .
C102 C97 C96 122.5(16) . .
C102 C97 C98 118.0(15) . .
C96 C97 C98 119.0(18) . .
C99 C98 C97 125(2) . .
C99 C98 H98 117.7 . .
C97 C98 H98 117.7 . .
C98 C99 C100 117.0(19) . .
C98 C99 H99 121.5 . .
C100 C99 H99 121.5 . .
C99 C100 C101 123.1(18) . .
C99 C100 C108 122(2) . .
C101 C100 C108 115(3) . .
C106 C101 C102 123(2) . .
C106 C101 C100 120(2) . .
C102 C101 C100 117(2) . .
C101 C102 C97 120.1(15) . .
C101 C102 C103 120.0(18) . .
C97 C102 C103 119.7(15) . .
C104 C103 C102 119(2) . .
C104 C103 C95 125(2) . .
C102 C103 C95 116.6(18) . .
C103 C104 C105 119(2) . .
C103 C104 H104 120.5 . .
C105 C104 H104 120.5 . .
C106 C105 C104 122(2) . .
C106 C105 H105 118.9 . .
C104 C105 H105 118.9 . .
C101 C106 C105 117(2) . .
C101 C106 C107 120(2) . .
C105 C106 C107 122(2) . .
O30 C107 N10 128(2) . .
O30 C107 C106 114(2) . .
N10 C107 C106 118(2) . .
N10 C108 O29 122(2) . .
N10 C108 C100 120(3) . .
O29 C108 C100 118(2) . .
C110 C109 C111 113(2) . .
C110 C109 N10 106.9(15) . .
C111 C109 N10 117(2) . .
C110 C109 H109 106.4 . .
C111 C109 H109 106.4 . .
N10 C109 H109 106.4 . .
O31 C110 O32 120(2) . .
O31 C110 C109 116.5(17) . .
O32 C110 C109 122.3(16) . .
C112 C111 C109 126(3) . .
C112 C111 H11A 105.7 . .
C109 C111 H11A 105.7 . .
C112 C111 H11B 105.7 . .
C109 C111 H11B 105.7 . .
H11A C111 H11B 106.2 . .
C111 C112 C114 114(3) . .
C111 C112 C113 104(3) . .
C114 C112 C113 112(4) . .
C111 C112 H112 108.7 . .
C114 C112 H112 108.7 . .
C113 C112 H112 108.7 . .
C112 C113 H11C 109.5 . .
C112 C113 H11D 109.5 . .
H11C C113 H11D 109.5 . .
C112 C113 H11E 109.5 . .
H11C C113 H11E 109.5 . .
H11D C113 H11E 109.5 . .
C112 C114 H11F 109.5 . .
C112 C114 H11G 109.5 . .
H11F C114 H11G 109.5 . .
C112 C114 H11H 109.5 . .
H11F C114 H11H 109.5 . .
H11G C114 H11H 109.5 . .
N11 C115 C116 122.9(19) . .
N11 C115 H115 118.6 . .
C116 C115 H115 118.6 . .
C115 C116 C117 119(2) . .
C115 C116 H116 120.7 . .
C117 C116 H116 120.7 . .
C118 C117 C116 117.1(17) . .
C118 C117 C122 121.7(18) . .
C116 C117 C122 121(2) . .
C119 C118 C117 119.0(19) . .
C119 C118 H118 120.5 . .
C117 C118 H118 120.5 . .
N11 C119 C118 123(2) . .
N11 C119 H119 118.7 . .
C118 C119 H119 118.7 . .
N12 C120 C121 122.6(19) . .
N12 C120 H120 118.7 . .
C121 C120 H120 118.7 . .
C122 C121 C120 117.3(17) . .
C122 C121 H121 121.3 . .
C120 C121 H121 121.3 . .
C121 C122 C123 121.5(15) . .
C121 C122 C117 118.4(18) . .
C123 C122 C117 120.1(19) . .
C122 C123 C124 118(2) . .
C122 C123 H123 120.9 . .
C124 C123 H123 120.9 . .
N12 C124 C123 121.6(18) . .
N12 C124 H124 119.2 . .
C123 C124 H124 119.2 . .
C125 O33 Cd1 122.3(8) . .
O33 C125 N13 126.0 . .
O33 C125 H125 117.0 . .
N13 C125 H125 117.0 . .
C125 N13 C127 121.8 . .
C125 N13 C126 120.5 . .
C127 N13 C126 117.7 . .
N13 C126 H12D 109.5 . .
N13 C126 H12E 109.5 . .
H12D C126 H12E 109.5 . .
N13 C126 H12F 109.5 . .
H12D C126 H12F 109.5 . .
H12E C126 H12F 109.5 . .
N13 C127 H12G 109.5 . .
N13 C127 H12H 109.5 . .
H12G C127 H12H 109.5 . .
N13 C127 H12I 109.5 . .
H12G C127 H12I 109.5 . .
H12H C127 H12I 109.5 . .
C128 O34 Cd1 114.5(9) . .
O34 C128 N14 125.9 . .
O34 C128 H128 117.0 . .
N14 C128 H128 117.0 . .
C128 N14 C130 121.9 . .
C128 N14 C129 120.5 . .
C130 N14 C129 117.6 . .
N14 C129 H12A 109.5 . .
N14 C129 H12B 109.5 . .
H12A C129 H12B 109.5 . .
N14 C129 H12C 109.5 . .
H12A C129 H12C 109.5 . .
H12B C129 H12C 109.5 . .
N14 C130 H13G 109.5 . .
N14 C130 H13H 109.5 . .
H13G C130 H13H 109.5 . .
N14 C130 H13I 109.5 . .
H13G C130 H13I 109.5 . .
H13H C130 H13I 109.5 . .
C131 O35 Cd2 116.9(12) . .
O35 C131 N15 124.0(19) . .
O35 C131 H131 118.0 . .
N15 C131 H131 118.0 . .
C131 N15 C133 119.4(19) . .
C131 N15 C132 122(2) . .
C133 N15 C132 118(2) . .
N15 C132 H13A 109.5 . .
N15 C132 H13B 109.5 . .
H13A C132 H13B 109.5 . .
N15 C132 H13C 109.5 . .
H13A C132 H13C 109.5 . .
H13B C132 H13C 109.5 . .
N15 C133 H13D 109.5 . .
N15 C133 H13E 109.5 . .
H13D C133 H13E 109.5 . .
N15 C133 H13F 109.5 . .
H13D C133 H13F 109.5 . .
H13E C133 H13F 109.5 . .
C134 O37 Cd3 127.1(8) . .
O37 C134 N16 125.8 . .
O37 C134 H134 117.1 . .
N16 C134 H134 117.1 . .
C134 N16 C135 121.8 . .
C134 N16 C136 120.6 . .
C135 N16 C136 117.7 . .
N16 C136 H13P 109.5 . .
N16 C136 H13Q 109.5 . .
H13P C136 H13Q 109.5 . .
N16 C136 H13R 109.5 . .
H13P C136 H13R 109.5 . .
H13Q C136 H13R 109.5 . .
N16 C135 H13S 109.5 . .
N16 C135 H13T 109.5 . .
H13S C135 H13T 109.5 . .
N16 C135 H13U 109.5 . .
H13S C135 H13U 109.5 . .
H13T C135 H13U 109.5 . .
C137 O39 Cd4 123.7(11) . .
O39 C137 N17 125.9 . .
O39 C137 H137 117.0 . .
N17 C137 H137 117.0 . .
C137 N17 C139 121.8 . .
C137 N17 C138 120.5 . .
C139 N17 C138 117.7 . .
N17 C138 H13J 109.5 . .
N17 C138 H13K 109.5 . .
H13J C138 H13K 109.5 . .
N17 C138 H13L 109.5 . .
H13J C138 H13L 109.5 . .
H13K C138 H13L 109.5 . .
N17 C139 H13M 109.5 . .
N17 C139 H13N 109.5 . .
H13M C139 H13N 109.5 . .
N17 C139 H13O 109.5 . .
H13M C139 H13O 109.5 . .
H13N C139 H13O 109.5 . .
C140 O40 Cd4 111.8(12) . .
O40 C140 N18 120.9(17) . .
O40 C140 H140 119.6 . .
N18 C140 H140 119.6 . .
C140 N18 C142 117.2(17) . .
C140 N18 C141 129(2) . .
C142 N18 C141 113(2) . .
N18 C141 H14D 109.5 . .
N18 C141 H14E 109.5 . .
H14D C141 H14E 109.5 . .
N18 C141 H14F 109.5 . .
H14D C141 H14F 109.5 . .
H14E C141 H14F 109.5 . .
N18 C142 H14A 109.5 . .
N18 C142 H14B 109.5 . .
H14A C142 H14B 109.5 . .
N18 C142 H14C 109.5 . .
H14A C142 H14C 109.5 . .
H14B C142 H14C 109.5 . .
O41 C143 N19 126.0 . .
O41 C143 H143 117.0 . .
N19 C143 H143 117.0 . .
C143 N19 C145 121.8 . .
C143 N19 C144 120.5 . .
C145 N19 C144 117.7 . .
N19 C144 H14G 109.5 . .
N19 C144 H14H 109.5 . .
H14G C144 H14H 109.5 . .
N19 C144 H14I 109.5 . .
H14G C144 H14I 109.5 . .
H14H C144 H14I 109.5 . .
N19 C145 H14J 109.5 . .
N19 C145 H14K 109.5 . .
H14J C145 H14K 109.5 . .
N19 C145 H14L 109.5 . .
H14J C145 H14L 109.5 . .
H14K C145 H14L 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O2 2.259(13) .
Cd1 O34 2.304(15) .
Cd1 N6 2.312(11) 3_455
Cd1 O33 2.313(13) .
Cd1 O15 2.339(10) .
Cd1 O16 2.428(12) .
Cd1 O1 2.577(16) .
Cd1 C48 2.741(17) .
Cd1 C1 2.76(2) .
Cd2 O9 2.233(10) .
Cd2 N5 2.281(17) .
Cd2 O7 2.311(14) .
Cd2 O35 2.376(14) .
Cd2 O8 2.402(15) .
Cd2 O36 2.50(2) .
Cd2 C26 2.659(17) .
Cd3 N12 2.264(14) .
Cd3 O18 2.272(12) .
Cd3 O32 2.294(11) .
Cd3 O37 2.307(13) .
Cd3 O38 2.33(2) .
Cd3 O17 2.519(12) .
Cd3 O31 2.547(15) .
Cd3 C63 2.688(15) .
Cd4 O23 2.252(11) .
Cd4 N11 2.275(13) 3_444
Cd4 O39 2.301(15) .
Cd4 O26 2.304(13) .
Cd4 O40 2.365(16) .
Cd4 O25 2.569(14) .
Cd4 C89 2.69(2) .
O1 C1 1.17(2) .
O2 C1 1.25(3) .
O3 C7 1.28(3) .
O4 C8 1.23(4) .
O5 C20 1.30(3) .
O6 C19 1.24(3) .
O7 C26 1.21(2) .
O8 C26 1.25(2) .
O9 C27 1.289(19) .
O10 C27 1.23(2) .
O11 C33 1.238(18) .
O12 C34 1.191(19) .
O13 C45 1.212(18) .
O14 C46 1.199(18) .
O15 C48 1.236(18) .
O16 C48 1.308(18) .
O17 C63 1.211(18) .
O18 C63 1.249(18) .
O19 C70 1.217(17) .
O20 C69 1.218(18) .
O21 C81 1.226(17) .
O22 C82 1.231(17) .
O23 C84 1.23(2) .
O24 C84 1.25(2) .
O25 C89 1.28(2) .
O26 C89 1.23(3) .
O27 C95 1.26(2) .
O28 C96 1.24(3) .
O29 C108 1.27(3) .
O30 C107 1.23(3) .
O31 C110 1.23(2) .
O32 C110 1.26(3) .
N1 C7 1.31(4) .
N1 C8 1.38(5) .
N1 C2 1.59(3) .
N2 C20 1.40(3) .
N2 C19 1.44(3) .
N2 C21 1.47(2) .
N3 C33 1.386(19) .
N3 C34 1.45(2) .
N3 C28 1.470(17) .
N4 C45 1.403(18) .
N4 C46 1.41(2) .
N4 C47 1.508(18) .
N5 C53 1.29(3) .
N5 C57 1.37(2) .
N6 C58 1.27(2) .
N6 C62 1.30(2) .
N6 Cd1 2.312(11) 3_545
N7 C70 1.36(2) .
N7 C69 1.388(19) .
N7 C64 1.492(17) .
N8 C81 1.357(18) .
N8 C82 1.422(18) .
N8 C83 1.494(17) .
N9 C95 1.37(3) .
N9 C96 1.43(3) .
N9 C90 1.50(2) .
N10 C108 1.24(3) .
N10 C107 1.28(3) .
N10 C109 1.57(3) .
N11 C115 1.31(3) .
N11 C119 1.32(3) .
N11 Cd4 2.275(13) 3_556
N12 C120 1.34(3) .
N12 C124 1.34(2) .
C1 C2 1.56(4) .
C2 C3 1.55(3) .
C2 H2 1.0000 .
C3 C4 1.5108 .
C3 H3A 0.9900 .
C3 H3B 0.9900 .
C4 C5 1.5305 .
C4 C6 1.5395 .
C4 H4 1.0000 .
C5 H5A 0.9800 .
C5 H5B 0.9800 .
C5 H5C 0.9800 .
C6 H6A 0.9800 .
C6 H6B 0.9800 .
C6 H6C 0.9800 .
C7 C15 1.44(3) .
C8 C9 1.50(2) .
C9 C10 1.34(4) .
C9 C14 1.44(3) .
C10 C11 1.37(4) .
C10 H10 0.9500 .
C11 C12 1.44(3) .
C11 H11 0.9500 .
C12 C13 1.37(3) .
C12 C20 1.46(3) .
C13 C14 1.37(3) .
C13 C18 1.46(3) .
C14 C15 1.36(3) .
C15 C16 1.42(3) .
C16 C17 1.37(3) .
C16 H16 0.9500 .
C17 C18 1.36(2) .
C17 H17 0.9500 .
C18 C19 1.41(3) .
C21 C22 1.485(13) .
C21 C26 1.55(2) .
C21 H21 1.0000 .
C22 C23 1.47(2) .
C22 H22A 0.9900 .
C22 H22B 0.9900 .
C23 C24 1.52(2) .
C23 C25 1.53(3) .
C23 H23 1.0000 .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C24 H24C 0.9800 .
C25 H25A 0.9800 .
C25 H25B 0.9800 .
C25 H25C 0.9800 .
C27 C28 1.53(2) .
C28 C29 1.48(2) .
C28 H28 1.0000 .
C29 C30 1.5118 .
C29 H29A 0.9900 .
C29 H29B 0.9900 .
C30 C31 1.5296 .
C30 C32 1.5401 .
C30 H30 1.0000 .
C31 H31A 0.9800 .
C31 H31B 0.9800 .
C31 H31C 0.9800 .
C32 H32A 0.9800 .
C32 H32B 0.9800 .
C32 H32C 0.9800 .
C33 C41 1.471(18) .
C34 C35 1.46(2) .
C35 C36 1.37(2) .
C35 C40 1.39(2) .
C36 C37 1.37(2) .
C36 H36 0.9500 .
C37 C38 1.35(2) .
C37 H37 0.9500 .
C38 C39 1.44(2) .
C38 C46 1.50(2) .
C39 C44 1.383(19) .
C39 C40 1.420(18) .
C40 C41 1.448(18) .
C41 C42 1.34(2) .
C42 C43 1.42(2) .
C42 H42 0.9500 .
C43 C44 1.370(19) .
C43 H43 0.9500 .
C44 C45 1.509(15) .
C47 C48 1.45(2) .
C47 C49 1.48(2) .
C47 H47 1.0000 .
C50 C52 1.52(3) .
C50 C49 1.53(3) .
C50 C51 1.56(3) .
C50 H50 1.0000 .
C49 H49A 0.9900 .
C49 H49B 0.9900 .
C51 H51A 0.9814 .
C51 H51B 0.9808 .
C51 H51C 0.9811 .
C52 H52A 0.9800 .
C52 H52B 0.9800 .
C52 H52C 0.9800 .
C53 C54 1.39(2) .
C53 H53 0.9500 .
C54 C55 1.38(2) .
C54 H54 0.9500 .
C55 C56 1.39(2) .
C55 C60 1.43(2) .
C56 C57 1.36(2) .
C56 H56 0.9500 .
C57 H57 0.9500 .
C58 C59 1.36(2) .
C58 H58 0.9500 .
C59 C60 1.40(2) .
C59 H59 0.9500 .
C60 C61 1.36(3) .
C61 C62 1.47(2) .
C61 H61 0.9500 .
C62 H62 0.9500 .
C63 C64 1.57(2) .
C64 C65 1.53(2) .
C64 H64 1.0000 .
C65 C66 1.53(3) .
C65 H65A 0.9900 .
C65 H65B 0.9900 .
C66 C68 1.51(2) .
C66 C67 1.61(3) .
C66 H66 1.0000 .
C67 H67A 0.9800 .
C67 H67B 0.9800 .
C67 H67C 0.9800 .
C68 H68A 0.9800 .
C68 H68B 0.9800 .
C68 H68C 0.9800 .
C69 C77 1.48(2) .
C70 C71 1.525(19) .
C71 C76 1.381(18) .
C71 C72 1.388(19) .
C72 C73 1.394(19) .
C72 H72 0.9500 .
C73 C74 1.402(19) .
C73 H73 0.9500 .
C74 C75 1.408(18) .
C74 C82 1.44(2) .
C75 C80 1.385(18) .
C75 C76 1.442(18) .
C76 C77 1.437(19) .
C77 C78 1.33(2) .
C78 C79 1.39(2) .
C78 H78 0.9500 .
C79 C80 1.37(2) .
C79 H79 0.9500 .
C80 C81 1.517(19) .
C83 C84 1.55(2) .
C83 C85 1.56(2) .
C83 H83 1.0000 .
C85 C86 1.51(3) .
C85 H85A 0.9900 .
C85 H85B 0.9900 .
C86 C88 1.54(2) .
C86 C87 1.55(3) .
C86 H86 1.0000 .
C87 H87A 0.9800 .
C87 H87B 0.9800 .
C87 H87C 0.9800 .
C88 H88A 0.9800 .
C88 H88B 0.9800 .
C88 H88C 0.9800 .
C89 C90 1.53(2) .
C90 C91 1.54(3) .
C90 H90 1.0000 .
C91 C92 1.50(3) .
C91 H91A 0.9900 .
C91 H91B 0.9900 .
C92 C94 1.47(4) .
C92 C93 1.55(2) .
C92 H92 1.0000 .
C93 H93A 0.9800 .
C93 H93B 0.9800 .
C93 H93C 0.9800 .
C94 H94A 0.9800 .
C94 H94B 0.9800 .
C94 H94C 0.9800 .
C95 C103 1.50(2) .
C96 C97 1.42(2) .
C97 C102 1.41(3) .
C97 C98 1.45(2) .
C98 C99 1.31(3) .
C98 H98 0.9500 .
C99 C100 1.41(3) .
C99 H99 0.9500 .
C100 C101 1.45(3) .
C100 C108 1.501(18) .
C101 C106 1.26(3) .
C101 C102 1.40(3) .
C102 C103 1.46(3) .
C103 C104 1.25(3) .
C104 C105 1.47(4) .
C104 H104 0.9500 .
C105 C106 1.39(4) .
C105 H105 0.9500 .
C106 C107 1.511(18) .
C109 C110 1.50(3) .
C109 C111 1.54(2) .
C109 H109 1.0000 .
C111 C112 1.46(2) .
C111 H11A 0.9900 .
C111 H11B 0.9900 .
C112 C114 1.51(3) .
C112 C113 1.54(3) .
C112 H112 1.0000 .
C113 H11C 0.9800 .
C113 H11D 0.9800 .
C113 H11E 0.9800 .
C114 H11F 0.9800 .
C114 H11G 0.9800 .
C114 H11H 0.9800 .
C115 C116 1.35(3) .
C115 H115 0.9500 .
C116 C117 1.44(3) .
C116 H116 0.9500 .
C117 C118 1.38(3) .
C117 C122 1.51(2) .
C118 C119 1.36(2) .
C118 H118 0.9500 .
C119 H119 0.9500 .
C120 C121 1.41(3) .
C120 H120 0.9500 .
C121 C122 1.34(3) .
C121 H121 0.9500 .
C122 C123 1.38(3) .
C123 C124 1.39(2) .
C123 H123 0.9500 .
C124 H124 0.9500 .
O33 C125 1.2168 .
C125 N13 1.3629 .
C125 H125 0.9500 .
N13 C127 1.4501 .
N13 C126 1.4530 .
C126 H12D 0.9800 .
C126 H12E 0.9800 .
C126 H12F 0.9800 .
C127 H12G 0.9800 .
C127 H12H 0.9800 .
C127 H12I 0.9800 .
O34 C128 1.2164 .
C128 N14 1.3634 .
C128 H128 0.9500 .
N14 C130 1.4500 .
N14 C129 1.4546 .
C129 H12A 0.9800 .
C129 H12B 0.9800 .
C129 H12C 0.9800 .
C130 H13G 0.9800 .
C130 H13H 0.9800 .
C130 H13I 0.9800 .
O35 C131 1.27(2) .
C131 N15 1.28(2) .
C131 H131 0.9500 .
N15 C133 1.43(2) .
N15 C132 1.43(4) .
C132 H13A 0.9800 .
C132 H13B 0.9800 .
C132 H13C 0.9800 .
C133 H13D 0.9800 .
C133 H13E 0.9800 .
C133 H13F 0.9800 .
O37 C134 1.2159 .
C134 N16 1.3645 .
C134 H134 0.9500 .
N16 C135 1.4503 .
N16 C136 1.4533 .
C136 H13P 0.9800 .
C136 H13Q 0.9800 .
C136 H13R 0.9800 .
C135 H13S 0.9800 .
C135 H13T 0.9800 .
C135 H13U 0.9800 .
O39 C137 1.2159 .
C137 N17 1.3627 .
C137 H137 0.9500 .
N17 C139 1.4517 .
N17 C138 1.4527 .
C138 H13J 0.9800 .
C138 H13K 0.9800 .
C138 H13L 0.9800 .
C139 H13M 0.9800 .
C139 H13N 0.9800 .
C139 H13O 0.9800 .
O40 C140 1.224(18) .
C140 N18 1.323(19) .
C140 H140 0.9500 .
N18 C142 1.47(2) .
N18 C141 1.48(3) .
C141 H14D 0.9800 .
C141 H14E 0.9800 .
C141 H14F 0.9800 .
C142 H14A 0.9800 .
C142 H14B 0.9800 .
C142 H14C 0.9800 .
O41 C143 1.2162 .
C143 N19 1.3628 .
C143 H143 0.9500 .
N19 C145 1.4498 .
N19 C144 1.4534 .
C144 H14G 0.9800 .
C144 H14H 0.9800 .
C144 H14I 0.9800 .
C145 H14J 0.9800 .
C145 H14K 0.9800 .
C145 H14L 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
Cd1 O1 C1 O2 -12(2) .
Cd1 O1 C1 C2 173(2) .
Cd1 O2 C1 O1 14(3) .
Cd1 O2 C1 C2 -172(2) .
O1 C1 C2 C3 -57(4) .
O2 C1 C2 C3 128(3) .
O1 C1 C2 N1 -174(2) .
O2 C1 C2 N1 12(4) .
C7 N1 C2 C3 -46(3) .
C8 N1 C2 C3 143(3) .
C7 N1 C2 C1 69(3) .
C8 N1 C2 C1 -102(3) .
C1 C2 C3 C4 -156(3) .
N1 C2 C3 C4 -45(4) .
C2 C3 C4 C5 -63(4) .
C2 C3 C4 C6 174(4) .
C8 N1 C7 O3 168(2) .
C2 N1 C7 O3 -3(3) .
C8 N1 C7 C15 -18(3) .
C2 N1 C7 C15 171.8(19) .
C7 N1 C8 O4 -170(3) .
C2 N1 C8 O4 0(4) .
C7 N1 C8 C9 13(4) .
C2 N1 C8 C9 -177(2) .
O4 C8 C9 C10 4(4) .
N1 C8 C9 C10 -178(3) .
O4 C8 C9 C14 -177(2) .
N1 C8 C9 C14 0(3) .
C14 C9 C10 C11 11(4) .
C8 C9 C10 C11 -171(2) .
C9 C10 C11 C12 -8(4) .
C10 C11 C12 C13 0(4) .
C10 C11 C12 C20 -178(3) .
C11 C12 C13 C14 4(3) .
C20 C12 C13 C14 -177.6(18) .
C11 C12 C13 C18 -173.1(19) .
C20 C12 C13 C18 6(3) .
C12 C13 C14 C15 -179.3(18) .
C18 C13 C14 C15 -3(2) .
C12 C13 C14 C9 -1(3) .
C18 C13 C14 C9 176.0(15) .
C10 C9 C14 C15 172(2) .
C8 C9 C14 C15 -7(3) .
C10 C9 C14 C13 -7(3) .
C8 C9 C14 C13 174.9(18) .
C13 C14 C15 C16 5(3) .
C9 C14 C15 C16 -173.0(17) .
C13 C14 C15 C7 -179.9(16) .
C9 C14 C15 C7 2(3) .
O3 C7 C15 C14 -174.7(18) .
N1 C7 C15 C14 11(3) .
O3 C7 C15 C16 0(3) .
N1 C7 C15 C16 -174.7(19) .
C14 C15 C16 C17 -5(3) .
C7 C15 C16 C17 179.8(17) .
C15 C16 C17 C18 3(3) .
C16 C17 C18 C19 -178.1(17) .
C16 C17 C18 C13 0(2) .
C14 C13 C18 C17 0(2) .
C12 C13 C18 C17 176.4(18) .
C14 C13 C18 C19 178.1(15) .
C12 C13 C18 C19 -5(2) .
C17 C18 C19 O6 -4(2) .
C13 C18 C19 O6 177.9(16) .
C17 C18 C19 N2 176.4(15) .
C13 C18 C19 N2 -2(2) .
C20 N2 C19 O6 -171.3(18) .
C21 N2 C19 O6 -5(2) .
C20 N2 C19 C18 9(3) .
C21 N2 C19 C18 175.1(14) .
C19 N2 C20 O5 169(2) .
C21 N2 C20 O5 2(3) .
C19 N2 C20 C12 -8(3) .
C21 N2 C20 C12 -174.8(17) .
C13 C12 C20 O5 -176(2) .
C11 C12 C20 O5 3(4) .
C13 C12 C20 N2 1(3) .
C11 C12 C20 N2 180(2) .
C20 N2 C21 C22 -69(2) .
C19 N2 C21 C22 124(2) .
C20 N2 C21 C26 64(3) .
C19 N2 C21 C26 -103(2) .
N2 C21 C22 C23 -52(3) .
C26 C21 C22 C23 -180(2) .
C21 C22 C23 C24 -66(3) .
C21 C22 C23 C25 -172(3) .
Cd2 O7 C26 O8 -9(3) .
Cd2 O7 C26 C21 171(2) .
Cd2 O8 C26 O7 8(3) .
Cd2 O8 C26 C21 -172(2) .
N2 C21 C26 O7 23(4) .
C22 C21 C26 O7 156(2) .
N2 C21 C26 O8 -157(2) .
C22 C21 C26 O8 -24(4) .
Cd2 O9 C27 O10 -3(2) .
Cd2 O9 C27 C28 172.5(13) .
C33 N3 C28 C29 -70.1(15) .
C34 N3 C28 C29 120.1(14) .
C33 N3 C28 C27 61.8(18) .
C34 N3 C28 C27 -108.0(16) .
O10 C27 C28 N3 -161.7(17) .
O9 C27 C28 N3 23(2) .
O10 C27 C28 C29 -30(2) .
O9 C27 C28 C29 153.9(15) .
N3 C28 C29 C30 -59.2(14) .
C27 C28 C29 C30 171.4(10) .
C28 C29 C30 C31 -63.7(10) .
C28 C29 C30 C32 173.1(10) .
C34 N3 C33 O11 172.9(13) .
C28 N3 C33 O11 3.8(19) .
C34 N3 C33 C41 -10(2) .
C28 N3 C33 C41 -179.0(11) .
C33 N3 C34 O12 -170.6(15) .
C28 N3 C34 O12 -1(2) .
C33 N3 C34 C35 7(2) .
C28 N3 C34 C35 175.8(12) .
O12 C34 C35 C36 0(3) .
N3 C34 C35 C36 -177.3(16) .
O12 C34 C35 C40 178.1(16) .
N3 C34 C35 C40 1(2) .
C40 C35 C36 C37 3(3) .
C34 C35 C36 C37 -179.0(18) .
C35 C36 C37 C38 -1(3) .
C36 C37 C38 C39 -1(3) .
C36 C37 C38 C46 175.9(18) .
C37 C38 C39 C44 179.3(16) .
C46 C38 C39 C44 2(2) .
C37 C38 C39 C40 1(2) .
C46 C38 C39 C40 -176.4(13) .
C36 C35 C40 C39 -3(2) .
C34 C35 C40 C39 178.6(13) .
C36 C35 C40 C41 173.4(15) .
C34 C35 C40 C41 -5(2) .
C44 C39 C40 C35 -177.2(13) .
C38 C39 C40 C35 1(2) .
C44 C39 C40 C41 6.2(18) .
C38 C39 C40 C41 -175.3(13) .
C35 C40 C41 C42 -177.8(13) .
C39 C40 C41 C42 -1.2(18) .
C35 C40 C41 C33 1.8(18) .
C39 C40 C41 C33 178.4(11) .
O11 C33 C41 C42 2(2) .
N3 C33 C41 C42 -175.0(13) .
O11 C33 C41 C40 -177.4(13) .
N3 C33 C41 C40 5.4(17) .
C40 C41 C42 C43 -1(2) .
C33 C41 C42 C43 179.3(12) .
C41 C42 C43 C44 -1(2) .
C42 C43 C44 C39 7(2) .
C42 C43 C44 C45 -177.2(13) .
C40 C39 C44 C43 -9(2) .
C38 C39 C44 C43 172.4(14) .
C40 C39 C44 C45 174.7(13) .
C38 C39 C44 C45 -4(2) .
C46 N4 C45 O13 -171.1(16) .
C47 N4 C45 O13 -4(2) .
C46 N4 C45 C44 10(2) .
C47 N4 C45 C44 176.8(13) .
C43 C44 C45 O13 3(2) .
C39 C44 C45 O13 179.2(15) .
C43 C44 C45 N4 -178.2(13) .
C39 C44 C45 N4 -2(2) .
C45 N4 C46 O14 170.6(16) .
C47 N4 C46 O14 4(2) .
C45 N4 C46 C38 -12(2) .
C47 N4 C46 C38 -178.5(13) .
C37 C38 C46 O14 6(3) .
C39 C38 C46 O14 -177.2(16) .
C37 C38 C46 N4 -172.0(17) .
C39 C38 C46 N4 5(2) .
C45 N4 C47 C48 -104.0(16) .
C46 N4 C47 C48 64.0(17) .
C45 N4 C47 C49 120.4(15) .
C46 N4 C47 C49 -71.7(16) .
Cd1 O15 C48 O16 -2.7(15) .
Cd1 O15 C48 C47 173.7(14) .
Cd1 O16 C48 O15 2.6(15) .
Cd1 O16 C48 C47 -174.0(13) .
C49 C47 C48 O15 148.0(16) .
N4 C47 C48 O15 15(2) .
C49 C47 C48 O16 -36(2) .
N4 C47 C48 O16 -169.0(13) .
C48 C47 C49 C50 172.6(15) .
N4 C47 C49 C50 -55(2) .
C52 C50 C49 C47 174.1(18) .
C51 C50 C49 C47 -63(2) .
C57 N5 C53 C54 1(3) .
Cd2 N5 C53 C54 176.9(11) .
N5 C53 C54 C55 2(2) .
C53 C54 C55 C56 -4(2) .
C53 C54 C55 C60 178.7(15) .
C54 C55 C56 C57 5(2) .
C60 C55 C56 C57 -178.0(16) .
C55 C56 C57 N5 -3(3) .
C53 N5 C57 C56 0(3) .
Cd2 N5 C57 C56 -176.1(13) .
C62 N6 C58 C59 2(3) .
Cd1 N6 C58 C59 -174.9(16) 3_545
N6 C58 C59 C60 0(3) .
C58 C59 C60 C61 -3(3) .
C58 C59 C60 C55 176.0(16) .
C54 C55 C60 C61 10(3) .
C56 C55 C60 C61 -166.4(18) .
C54 C55 C60 C59 -169.1(16) .
C56 C55 C60 C59 14(2) .
C59 C60 C61 C62 4(3) .
C55 C60 C61 C62 -176(2) .
C58 N6 C62 C61 -2(4) .
Cd1 N6 C62 C61 175.7(18) 3_545
C60 C61 C62 N6 -2(4) .
Cd3 O17 C63 O18 0.9(17) .
Cd3 O17 C63 C64 -174.2(13) .
Cd3 O18 C63 O17 -1.0(19) .
Cd3 O18 C63 C64 174.2(11) .
C70 N7 C64 C65 126.5(14) .
C69 N7 C64 C65 -64.2(18) .
C70 N7 C64 C63 -104.8(14) .
C69 N7 C64 C63 64.4(18) .
O17 C63 C64 N7 -161.8(15) .
O18 C63 C64 N7 22.7(19) .
O17 C63 C64 C65 -32(2) .
O18 C63 C64 C65 152.3(14) .
N7 C64 C65 C66 -66(2) .
C63 C64 C65 C66 167.2(15) .
C64 C65 C66 C68 -158.1(18) .
C64 C65 C66 C67 -53(2) .
C70 N7 C69 O20 168.8(15) .
C64 N7 C69 O20 1(2) .
C70 N7 C69 C77 -12(2) .
C64 N7 C69 C77 179.8(14) .
C69 N7 C70 O19 -173.2(15) .
C64 N7 C70 O19 -5(2) .
C69 N7 C70 C71 10(2) .
C64 N7 C70 C71 178.1(12) .
O19 C70 C71 C76 -177.6(13) .
N7 C70 C71 C76 -0.5(18) .
O19 C70 C71 C72 5(2) .
N7 C70 C71 C72 -178.2(13) .
C76 C71 C72 C73 5(2) .
C70 C71 C72 C73 -177.3(13) .
C71 C72 C73 C74 2(2) .
C72 C73 C74 C75 -5(2) .
C72 C73 C74 C82 177.4(13) .
C73 C74 C75 C80 -174.6(12) .
C82 C74 C75 C80 2.5(19) .
C73 C74 C75 C76 2.8(18) .
C82 C74 C75 C76 179.9(11) .
C72 C71 C76 C77 171.8(13) .
C70 C71 C76 C77 -5.9(19) .
C72 C71 C76 C75 -7.7(19) .
C70 C71 C76 C75 174.6(11) .
C80 C75 C76 C71 -178.7(12) .
C74 C75 C76 C71 3.8(18) .
C80 C75 C76 C77 1.8(18) .
C74 C75 C76 C77 -175.7(12) .
C71 C76 C77 C78 -178.3(14) .
C75 C76 C77 C78 1(2) .
C71 C76 C77 C69 4(2) .
C75 C76 C77 C69 -176.8(12) .
O20 C69 C77 C78 6(3) .
N7 C69 C77 C78 -173.1(15) .
O20 C69 C77 C76 -176.2(15) .
N7 C69 C77 C76 5(2) .
C76 C77 C78 C79 -3(3) .
C69 C77 C78 C79 175.2(16) .
C77 C78 C79 C80 1(3) .
C78 C79 C80 C75 2(2) .
C78 C79 C80 C81 -176.3(14) .
C74 C75 C80 C79 173.7(14) .
C76 C75 C80 C79 -4(2) .
C74 C75 C80 C81 -7.6(19) .
C76 C75 C80 C81 175.0(12) .
C82 N8 C81 O21 -172.1(13) .
C83 N8 C81 O21 1(2) .
C82 N8 C81 C80 5(2) .
C83 N8 C81 C80 177.7(12) .
C79 C80 C81 O21 0(2) .
C75 C80 C81 O21 -178.9(13) .
C79 C80 C81 N8 -177.3(14) .
C75 C80 C81 N8 4(2) .
C81 N8 C82 O22 169.7(13) .
C83 N8 C82 O22 -2.7(17) .
C81 N8 C82 C74 -10.0(18) .
C83 N8 C82 C74 177.6(11) .
C73 C74 C82 O22 3(2) .
C75 C74 C82 O22 -173.7(12) .
C73 C74 C82 N8 -176.9(11) .
C75 C74 C82 N8 5.9(17) .
C81 N8 C83 C84 -109.9(15) .
C82 N8 C83 C84 63.3(16) .
C81 N8 C83 C85 125.6(14) .
C82 N8 C83 C85 -61.2(15) .
Cd4 O23 C84 O24 1(2) .
Cd4 O23 C84 C83 170.7(12) .
N8 C83 C84 O23 27(2) .
C85 C83 C84 O23 152.3(15) .
N8 C83 C84 O24 -163.0(14) .
C85 C83 C84 O24 -37(2) .
N8 C83 C85 C86 -59.1(18) .
C84 C83 C85 C86 177.0(14) .
C83 C85 C86 C88 -61(2) .
C83 C85 C86 C87 175.5(18) .
Cd4 O26 C89 O25 -3(4) .
Cd4 O26 C89 C90 169(2) .
Cd4 O25 C89 O26 3(3) .
Cd4 O25 C89 C90 -169(2) .
C95 N9 C90 C89 62(2) .
C96 N9 C90 C89 -107(2) .
C95 N9 C90 C91 -65(2) .
C96 N9 C90 C91 126(2) .
O26 C89 C90 N9 25(3) .
O25 C89 C90 N9 -161(2) .
Cd4 C89 C90 N9 93(10) .
O26 C89 C90 C91 150(3) .
O25 C89 C90 C91 -36(4) .
Cd4 C89 C90 C91 -142(9) .
N9 C90 C91 C92 -46(3) .
C89 C90 C91 C92 -169(2) .
C90 C91 C92 C94 -60(3) .
C90 C91 C92 C93 172(3) .
C96 N9 C95 O27 169.8(17) .
C90 N9 C95 O27 2(3) .
C96 N9 C95 C103 -7(3) .
C90 N9 C95 C103 -174.8(14) .
C95 N9 C96 O28 -171.6(17) .
C90 N9 C96 O28 -4(2) .
C95 N9 C96 C97 8(3) .
C90 N9 C96 C97 175.5(13) .
O28 C96 C97 C102 -179.7(17) .
N9 C96 C97 C102 1(2) .
O28 C96 C97 C98 -8(3) .
N9 C96 C97 C98 173.1(14) .
C102 C97 C98 C99 -3(2) .
C96 C97 C98 C99 -175.4(17) .
C97 C98 C99 C100 2(3) .
C98 C99 C100 C101 -2(3) .
C98 C99 C100 C108 178.5(16) .
C99 C100 C101 C106 -176.7(19) .
C108 C100 C101 C106 3(3) .
C99 C100 C101 C102 2(3) .
C108 C100 C101 C102 -178.3(15) .
C106 C101 C102 C97 176.1(17) .
C100 C101 C102 C97 -3(2) .
C106 C101 C102 C103 1(3) .
C100 C101 C102 C103 -177.6(15) .
C96 C97 C102 C101 175.2(15) .
C98 C97 C102 C101 3(2) .
C96 C97 C102 C103 -10(2) .
C98 C97 C102 C103 178.0(13) .
C101 C102 C103 C104 -1(3) .
C97 C102 C103 C104 -176.3(19) .
C101 C102 C103 C95 -175.0(15) .
C97 C102 C103 C95 10(2) .
O27 C95 C103 C104 8(3) .
N9 C95 C103 C104 -175(2) .
O27 C95 C103 C102 -178.9(16) .
N9 C95 C103 C102 -2(2) .
C102 C103 C104 C105 0(3) .
C95 C103 C104 C105 172.9(18) .
C103 C104 C105 C106 2(4) .
C102 C101 C106 C105 0(3) .
C100 C101 C106 C105 179.2(17) .
C102 C101 C106 C107 176.6(17) .
C100 C101 C106 C107 -5(3) .
C104 C105 C106 C101 -2(3) .
C104 C105 C106 C107 -178(2) .
C108 N10 C107 O30 -166(2) .
C109 N10 C107 O30 -4(3) .
C108 N10 C107 C106 17(3) .
C109 N10 C107 C106 179.7(17) .
C101 C106 C107 O30 178(2) .
C105 C106 C107 O30 -6(3) .
C101 C106 C107 N10 -4(3) .
C105 C106 C107 N10 171.6(19) .
C107 N10 C108 O29 167(2) .
C109 N10 C108 O29 5(3) .
C107 N10 C108 C100 -19(3) .
C109 N10 C108 C100 178.9(16) .
C99 C100 C108 N10 -171.9(19) .
C101 C100 C108 N10 9(3) .
C99 C100 C108 O29 3(3) .
C101 C100 C108 O29 -177.0(17) .
C108 N10 C109 C110 70(3) .
C107 N10 C109 C110 -94(2) .
C108 N10 C109 C111 -58(3) .
C107 N10 C109 C111 138(2) .
Cd3 O31 C110 O32 -11(3) .
Cd3 O31 C110 C109 180(2) .
Cd3 O32 C110 O31 12(3) .
Cd3 O32 C110 C109 -179(2) .
C111 C109 C110 O31 -48(4) .
N10 C109 C110 O31 -178(2) .
C111 C109 C110 O32 143(3) .
N10 C109 C110 O32 13(3) .
C110 C109 C111 C112 -170(3) .
N10 C109 C111 C112 -45(4) .
C109 C111 C112 C114 170(4) .
C109 C111 C112 C113 -68(4) .
C119 N11 C115 C116 -1(2) .
Cd4 N11 C115 C116 178.4(13) 3_556
N11 C115 C116 C117 0(3) .
C115 C116 C117 C118 -1(2) .
C115 C116 C117 C122 178.1(15) .
C116 C117 C118 C119 3(2) .
C122 C117 C118 C119 -176.2(15) .
C115 N11 C119 C118 3(2) .
Cd4 N11 C119 C118 -176.3(12) 3_556
C117 C118 C119 N11 -4(2) .
C124 N12 C120 C121 5(3) .
Cd3 N12 C120 C121 -171.1(17) .
N12 C120 C121 C122 -8(3) .
C120 C121 C122 C123 7(3) .
C120 C121 C122 C117 -173.8(18) .
C118 C117 C122 C121 156.6(18) .
C116 C117 C122 C121 -22(2) .
C118 C117 C122 C123 -24(2) .
C116 C117 C122 C123 157.1(18) .
C121 C122 C123 C124 -3(3) .
C117 C122 C123 C124 178.0(17) .
C120 N12 C124 C123 0(3) .
Cd3 N12 C124 C123 175.4(14) .
C122 C123 C124 N12 -1(3) .
Cd1 O33 C125 N13 -174.5(11) .
O33 C125 N13 C127 180.0 .
O33 C125 N13 C126 -0.1 .
Cd1 O34 C128 N14 153.4(12) .
O34 C128 N14 C130 -179.9 .
O34 C128 N14 C129 0.1 .
Cd2 O35 C131 N15 147.6(16) .
O35 C131 N15 C133 178(2) .
O35 C131 N15 C132 -4(3) .
Cd3 O37 C134 N16 -178.1(13) .
O37 C134 N16 C135 -179.9 .
O37 C134 N16 C136 0.1 .
Cd4 O39 C137 N17 -105.6(14) .
O39 C137 N17 C139 -179.9 .
O39 C137 N17 C138 0.1 .
Cd4 O40 C140 N18 143.7(16) .
O40 C140 N18 C142 -180(3) .
O40 C140 N18 C141 -15(4) .
O41 C143 N19 C145 180.0 .
O41 C143 N19 C144 0.0 .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.289 0.000 392 52 ' '
2 0.500 0.789 0.000 392 52 ' '
3 0.255 0.277 0.256 23 2 ' '
4 0.755 0.777 0.256 23 2 ' '
5 0.021 0.017 0.258 17 2 ' '
6 0.521 0.517 0.258 17 2 ' '
7 0.500 0.402 0.500 248 35 ' '
8 1.000 0.902 0.500 248 35 ' '
9 0.185 0.153 0.408 9 1 ' '
10 0.685 0.653 0.408 9 1 ' '
11 0.211 0.281 0.440 8 1 ' '
12 0.711 0.781 0.440 8 1 ' '
13 0.271 0.446 0.468 25 1 ' '
14 0.771 0.946 0.468 25 1 ' '
15 0.229 0.946 0.532 25 1 ' '
16 0.729 0.446 0.532 25 1 ' '
17 0.289 0.778 0.561 8 1 ' '
18 0.789 0.278 0.561 8 1 ' '
19 0.315 0.649 0.593 9 1 ' '
20 0.815 0.149 0.593 9 1 ' '
21 0.245 0.777 0.744 23 2 ' '
22 0.745 0.277 0.744 23 2 ' '
23 0.479 0.517 0.742 17 2 ' '
24 0.979 1.017 0.742 17 2 ' '
