#------------------------------------------------------------------------------
#$Date: 2019-11-03 11:14:57 +0200 (Sun, 03 Nov 2019) $
#$Revision: 221238 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/12/81/4128108.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_4128108
loop_
_publ_author_name
'Elcheikh Mahmoud, Mahmoud'
'Audi, Hassib'
'Assoud, Abdeljalil'
'Ghaddar, Tarek H.'
'Hmadeh, Mohamad'
_publ_section_title
;
 Metal-Organic Framework Photocatalyst Incorporating
 Bis(4'-(4-carboxyphenyl)-terpyridine)ruthenium(II) for
 Visible-Light-Driven Carbon Dioxide Reduction.
;
_journal_issue                   17
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              7115
_journal_page_last               7121
_journal_paper_doi               10.1021/jacs.9b01920
_journal_volume                  141
_journal_year                    2019
_chemical_formula_moiety         'C288 H192 N36 O72 Ru6 Zr6.xH2O'
_chemical_formula_sum            'C288 H192 N36 O72 Ru6 Zr6'
_chemical_formula_weight         6462.50
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016
_cell_angle_alpha                90
_cell_angle_beta                 95.3350(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   52.5621(8)
_cell_length_b                   23.1563(4)
_cell_length_c                   23.8286(4)
_cell_measurement_reflns_used    2432
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      30.0
_cell_measurement_theta_min      1.5
_cell_volume                     28877.2(8)
_computing_cell_refinement       'SMART, 'Bruker APEX II'
_computing_data_collection       'Bruker Kappa APEX II'
_computing_data_reduction        'SAINT, 'Bruker APEX II'
_computing_molecular_graphics    Mercury
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXL-2014 (Sheldrick, 2016)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'BRUKER SMART APEX II'
_diffrn_measurement_method       'Omega and phi scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1040
_diffrn_reflns_av_unetI/netI     0.1925
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       69
_diffrn_reflns_limit_h_min       -69
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            68270
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.000
_diffrn_reflns_theta_min         0.778
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  3
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.598
_exptl_absorpt_correction_T_max  0.745986
_exptl_absorpt_correction_T_min  0.645100
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.486
_exptl_crystal_description       Block
_exptl_crystal_F_000             13008
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.040
_refine_diff_density_max         1.032
_refine_diff_density_min         -0.692
_refine_diff_density_rms         0.117
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1838
_refine_ls_number_reflns         34855
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.2229
_refine_ls_R_factor_gt           0.0725
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0504P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1558
_refine_ls_wR_factor_ref         0.1791
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10834
_reflns_number_total             34855
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja9b01920_si_001.cif
_cod_data_source_block           mk15-47-final_sqd
_cod_database_code               4128108
_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   0.916
_shelx_estimated_absorpt_t_max   0.976
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Ru1A Ru 0.500000 0.64210(4) 0.750000 0.0634(3) Uani 1 2 d S T P
Ru1B Ru 0.000000 0.66902(4) 0.750000 0.0542(3) Uani 1 2 d S T P
Zr1A Zr 0.25036(2) 0.60663(3) 0.75877(3) 0.0495(2) Uani 1 1 d . . .
O1A O 0.28721(8) 0.5653(2) 0.72489(18) 0.0589(14) Uani 1 1 d . . .
O2A O 0.29095(8) 0.6281(2) 0.79276(19) 0.0614(14) Uani 1 1 d . . .
O3A O 0.21215(8) 0.6507(2) 0.72601(18) 0.0613(14) Uani 1 1 d . . .
O4A O 0.21111(8) 0.5819(2) 0.78717(19) 0.0568(13) Uani 1 1 d . . .
O5A O 0.26054(11) 0.6648(3) 0.7006(3) 0.0781(18) Uani 1 1 d . . .
O6A O 0.25829(8) 0.5401(3) 0.8157(2) 0.0663(16) Uani 1 1 d . . .
O7A O 0.24668(9) 0.6687(2) 0.8203(2) 0.0660(15) Uani 1 1 d . . .
O8A O 0.23639(8) 0.5504(2) 0.6959(2) 0.0642(15) Uani 1 1 d . . .
O23A O 0.26672(10) 0.7152(3) 0.6286(3) 0.130(3) Uani 1 1 d . . .
O24A O 0.26272(11) 0.4587(3) 0.8610(3) 0.133(3) Uani 1 1 d . . .
O25A O 0.23060(9) 0.7277(3) 0.8820(2) 0.0951(19) Uani 1 1 d . . .
O26A O 0.23592(9) 0.4994(3) 0.6184(2) 0.099(2) Uani 1 1 d . . .
N1A N 0.46198(10) 0.6375(3) 0.7439(2) 0.0555(16) Uani 1 1 d . . .
N2A N 0.49170(9) 0.7063(3) 0.8053(2) 0.0650(18) Uani 1 1 d . . .
N3A N 0.49306(10) 0.5773(3) 0.6898(2) 0.0606(17) Uani 1 1 d . . .
N1B N 0.03790(9) 0.6660(2) 0.7563(2) 0.0468(15) Uani 1 1 d . . .
N2B N 0.00828(9) 0.7304(2) 0.69213(19) 0.0498(15) Uani 1 1 d . . .
N3B N 0.00708(10) 0.6079(3) 0.8127(3) 0.0724(19) Uani 1 1 d . . .
C1A C 0.30150(12) 0.5973(3) 0.7578(3) 0.052(2) Uani 1 1 d . . .
C2A C 0.37090(11) 0.6320(3) 0.7974(3) 0.060(2) Uani 1 1 d . . .
H2A H 0.380785 0.649846 0.826907 0.072 Uiso 1 1 calc R U .
C3A C 0.34447(11) 0.6260(3) 0.7994(3) 0.056(2) Uani 1 1 d . . .
H3A H 0.336780 0.641128 0.829803 0.067 Uiso 1 1 calc R U .
C4A C 0.32970(11) 0.5980(3) 0.7570(3) 0.0437(18) Uani 1 1 d . . .
C5A C 0.34108(11) 0.5750(3) 0.7119(3) 0.0506(19) Uani 1 1 d . . .
H5A H 0.331118 0.555743 0.683517 0.061 Uiso 1 1 calc R U .
C6A C 0.36695(11) 0.5804(3) 0.7085(3) 0.0488(19) Uani 1 1 d . . .
H6A H 0.374277 0.563787 0.678361 0.059 Uiso 1 1 calc R U .
C7A C 0.38252(12) 0.6106(3) 0.7498(3) 0.0490(19) Uani 1 1 d . . .
C8A C 0.44919(11) 0.6716(3) 0.7782(3) 0.0513(19) Uani 1 1 d . . .
C9A C 0.42305(12) 0.6633(3) 0.7791(3) 0.059(2) Uani 1 1 d . . .
H9A H 0.413947 0.686703 0.801854 0.070 Uiso 1 1 calc R U .
C10A C 0.41017(12) 0.6204(3) 0.7463(3) 0.051(2) Uani 1 1 d . . .
C11A C 0.42411(11) 0.5885(3) 0.7123(3) 0.0494(19) Uani 1 1 d . . .
H11A H 0.415864 0.560363 0.689465 0.059 Uiso 1 1 calc R U .
C12A C 0.45000(12) 0.5963(3) 0.7104(3) 0.0524(19) Uani 1 1 d . . .
C13A C 0.46744(11) 0.5629(4) 0.6781(3) 0.068(2) Uani 1 1 d . . .
C14A C 0.46010(14) 0.5186(4) 0.6422(3) 0.085(3) Uani 1 1 d . . .
H14A H 0.442861 0.509834 0.634526 0.102 Uiso 1 1 calc R U .
C15A C 0.47792(16) 0.4874(4) 0.6176(4) 0.125(4) Uani 1 1 d . . .
H15A H 0.473023 0.457449 0.592954 0.150 Uiso 1 1 calc R U .
C16A C 0.50283(17) 0.5005(5) 0.6296(4) 0.118(4) Uani 1 1 d . . .
H16A H 0.515286 0.479185 0.613538 0.141 Uiso 1 1 calc R U .
C17A C 0.50971(14) 0.5447(5) 0.6650(4) 0.101(3) Uani 1 1 d . . .
H17A H 0.527017 0.552841 0.672501 0.122 Uiso 1 1 calc R U .
C18A C 0.50797(14) 0.7468(4) 0.8305(4) 0.084(3) Uani 1 1 d . . .
H18A H 0.525284 0.744127 0.825688 0.101 Uiso 1 1 calc R U .
C19A C 0.49985(16) 0.7910(4) 0.8623(4) 0.089(3) Uani 1 1 d . . .
H19A H 0.511665 0.816469 0.880177 0.107 Uiso 1 1 calc R U .
C20A C 0.47396(15) 0.7980(4) 0.8681(4) 0.100(3) Uani 1 1 d . . .
H20A H 0.468175 0.827881 0.889610 0.120 Uiso 1 1 calc R U .
C21A C 0.45696(14) 0.7589(4) 0.8407(4) 0.083(3) Uani 1 1 d . . .
H21A H 0.439500 0.762903 0.843226 0.100 Uiso 1 1 calc R U .
C22A C 0.46605(12) 0.7143(3) 0.8098(3) 0.060(2) Uani 1 1 d . . .
C1B C 0.19926(12) 0.6194(3) 0.7555(3) 0.055(2) Uani 1 1 d . . .
C2B C 0.17131(11) 0.6253(3) 0.7551(3) 0.0462(18) Uani 1 1 d . . .
C3B C 0.15872(12) 0.6685(3) 0.7240(3) 0.068(2) Uani 1 1 d . . .
H3B H 0.167904 0.693414 0.702817 0.082 Uiso 1 1 calc R U .
C4B C 0.13270(12) 0.6753(3) 0.7238(3) 0.066(2) Uani 1 1 d . . .
H4B H 0.124711 0.704789 0.702374 0.079 Uiso 1 1 calc R U .
C5B C 0.11789(11) 0.6394(3) 0.7547(3) 0.0476(18) Uani 1 1 d . . .
C6B C 0.13130(11) 0.5975(3) 0.7873(3) 0.056(2) Uani 1 1 d . . .
H6B H 0.122393 0.573422 0.809829 0.067 Uiso 1 1 calc R U .
C7B C 0.15709(12) 0.5904(3) 0.7871(3) 0.0548(19) Uani 1 1 d . . .
H7B H 0.165230 0.561460 0.808992 0.066 Uiso 1 1 calc R U .
C8B C 0.08987(11) 0.6491(3) 0.7549(3) 0.0470(19) Uani 1 1 d . . .
C9B C 0.07680(11) 0.6898(3) 0.7204(3) 0.0512(19) Uani 1 1 d . . .
H9B H 0.085742 0.711999 0.696354 0.061 Uiso 1 1 calc R U .
C10B C 0.05094(12) 0.6978(3) 0.7211(3) 0.0470(18) Uani 1 1 d . . .
C11B C 0.04964(11) 0.6263(3) 0.7921(3) 0.055(2) Uani 1 1 d . . .
C12B C 0.07581(12) 0.6180(3) 0.7918(3) 0.063(2) Uani 1 1 d . . .
H12B H 0.084087 0.591516 0.816529 0.075 Uiso 1 1 calc R U .
C13B C 0.04237(14) 0.7756(4) 0.6487(3) 0.079(3) Uani 1 1 d . . .
H13B H 0.059719 0.779138 0.644483 0.095 Uiso 1 1 calc R U .
C14B C 0.02487(17) 0.8098(4) 0.6171(4) 0.100(3) Uani 1 1 d . . .
H14B H 0.030434 0.836438 0.591680 0.120 Uiso 1 1 calc R U .
C15B C -0.00019(16) 0.8046(4) 0.6232(4) 0.099(3) Uani 1 1 d . . .
H15B H -0.012077 0.827723 0.602419 0.118 Uiso 1 1 calc R U .
C16B C -0.00798(15) 0.7646(4) 0.6606(3) 0.076(3) Uani 1 1 d . . .
H16B H -0.025368 0.761035 0.664243 0.091 Uiso 1 1 calc R U .
C17B C 0.03422(12) 0.7369(3) 0.6859(3) 0.056(2) Uani 1 1 d . . .
C18B C -0.00958(15) 0.5793(5) 0.8422(4) 0.123(4) Uani 1 1 d . . .
H18B H -0.026843 0.587307 0.833664 0.147 Uiso 1 1 calc R U .
C19B C -0.00330(17) 0.5393(5) 0.8839(6) 0.188(7) Uani 1 1 d . . .
H19B H -0.015618 0.523131 0.904737 0.226 Uiso 1 1 calc R U .
C20B C 0.02223(18) 0.5244(5) 0.8934(5) 0.159(5) Uani 1 1 d . . .
H20B H 0.027561 0.495797 0.919289 0.191 Uiso 1 1 calc R U .
C21B C 0.03996(16) 0.5538(4) 0.8627(4) 0.121(4) Uani 1 1 d . . .
H21B H 0.057227 0.544679 0.868714 0.145 Uiso 1 1 calc R U .
C22B C 0.03219(12) 0.5950(3) 0.8246(3) 0.068(2) Uani 1 1 d . . .
C23A C 0.2617(3) 0.6817(7) 0.6677(6) 0.197(9) Uani 1 1 d . . .
H23A H 0.252328 0.654681 0.645489 0.236 Uiso 1 1 calc R U .
C24A C 0.26008(18) 0.4887(5) 0.8186(5) 0.101(3) Uani 1 1 d . . .
H24A H 0.259383 0.469081 0.784461 0.121 Uiso 1 1 calc R U .
C25A C 0.2328(2) 0.6949(6) 0.8435(5) 0.167(6) Uani 1 1 d . . .
H25A H 0.216562 0.688621 0.825603 0.200 Uiso 1 1 calc R U .
C26A C 0.24313(19) 0.5225(6) 0.6613(5) 0.146(6) Uani 1 1 d . . .
H26A H 0.260477 0.515073 0.669399 0.175 Uiso 1 1 calc R U .
Ru2A Ru 0.16723(2) 0.38860(2) 0.49797(2) 0.04455(18) Uani 1 1 d . . .
Ru2B Ru 0.66732(2) 0.37772(2) 0.49603(2) 0.04973(19) Uani 1 1 d . . .
Zr2B Zr 0.41676(2) 0.37037(4) 0.48390(3) 0.0725(3) Uani 1 1 d . . .
Zr2C Zr -0.08179(2) 0.36597(4) 0.51828(4) 0.0804(3) Uani 1 1 d . . .
O1B O 0.45687(9) 0.4035(3) 0.5150(2) 0.0902(19) Uani 1 1 d . . .
O2B O 0.45388(9) 0.3398(3) 0.4508(2) 0.0912(19) Uani 1 1 d . . .
O3B O 0.37695(9) 0.4019(2) 0.4535(2) 0.0842(17) Uani 1 1 d . . .
O4B O 0.38004(9) 0.3334(2) 0.5161(2) 0.0768(16) Uani 1 1 d . . .
O5B O 0.42183(14) 0.4368(4) 0.4292(4) 0.124(3) Uani 1 1 d . . .
O6B O 0.41105(11) 0.4287(3) 0.5483(3) 0.099(2) Uani 1 1 d . . .
O7B O 0.40590(9) 0.3093(3) 0.4227(2) 0.0800(18) Uani 1 1 d . . .
O8B O 0.42957(10) 0.3075(3) 0.5416(3) 0.085(2) Uani 1 1 d . . .
O45D O 0.43350(15) 0.4998(4) 0.3708(4) 0.146(3) Uani 1 1 d . . .
O46D O 0.39741(15) 0.2277(4) 0.3822(4) 0.173(4) Uani 1 1 d . . .
O47D O 0.40042(11) 0.4965(3) 0.6061(3) 0.128(3) Uani 1 1 d . . .
O48D O 0.43474(10) 0.2629(3) 0.6215(3) 0.100(2) Uani 1 1 d . . .
O1C O -0.04169(9) 0.4013(3) 0.5422(3) 0.100(2) Uani 1 1 d . . .
O2C O 0.87874(9) 0.4011(3) 0.4891(2) 0.0854(18) Uani 1 1 d . . .
O3C O 0.88164(9) 0.3349(2) 0.5564(2) 0.0811(17) Uani 1 1 d . . .
O4C O -0.04488(9) 0.3303(2) 0.4842(2) 0.097(2) Uani 1 1 d . . .
O5C O -0.08649(12) 0.4300(3) 0.5771(3) 0.105(2) Uani 1 1 d . . .
O6C O -0.06859(13) 0.3085(4) 0.5789(4) 0.114(3) Uani 1 1 d . . .
O7C O -0.09562(10) 0.3032(3) 0.4626(3) 0.108(2) Uani 1 1 d . . .
O8C O -0.07650(15) 0.4229(5) 0.4569(3) 0.119(4) Uani 1 1 d . . .
N1C N 0.12960(9) 0.3887(2) 0.4946(2) 0.0414(14) Uani 1 1 d . . .
N2C N 0.15784(9) 0.3320(2) 0.4332(2) 0.0416(13) Uani 1 1 d . . .
N3C N 0.17608(9) 0.3246(2) 0.5543(2) 0.0481(15) Uani 1 1 d . . .
N4C N 0.20453(9) 0.3850(2) 0.4973(2) 0.0437(15) Uani 1 1 d . . .
N5C N 0.17334(9) 0.4543(2) 0.44230(19) 0.0379(13) Uani 1 1 d . . .
N6C N 0.16152(9) 0.4441(2) 0.5638(2) 0.0436(14) Uani 1 1 d . . .
N1D N 0.67538(9) 0.4514(2) 0.4542(2) 0.0474(15) Uani 1 1 d . . .
N2D N 0.70514(10) 0.3763(2) 0.5034(2) 0.0477(15) Uani 1 1 d . . .
N3D N 0.67415(9) 0.3027(2) 0.5406(2) 0.0498(15) Uani 1 1 d . . .
N4D N 0.62965(9) 0.3790(2) 0.4892(2) 0.0454(15) Uani 1 1 d . . .
N5D N 0.66058(9) 0.4224(2) 0.5673(2) 0.0523(15) Uani 1 1 d . . .
N6D N 0.65916(9) 0.3334(2) 0.4211(2) 0.0475(15) Uani 1 1 d . . .
C6C C 0.17375(12) 0.3031(3) 0.4022(3) 0.053(2) Uani 1 1 d . . .
H6C H 0.191206 0.309853 0.408889 0.063 Uiso 1 1 calc R U .
C7C C 0.16543(13) 0.2639(3) 0.3609(3) 0.059(2) Uani 1 1 d . . .
H7C H 0.177106 0.244433 0.340810 0.071 Uiso 1 1 calc R U .
C8C C 0.13960(14) 0.2540(3) 0.3499(3) 0.072(2) Uani 1 1 d . . .
H8C H 0.133450 0.227811 0.322277 0.086 Uiso 1 1 calc R U .
C9C C 0.12286(13) 0.2846(3) 0.3815(3) 0.061(2) Uani 1 1 d . . .
H9C H 0.105326 0.279036 0.374565 0.073 Uiso 1 1 calc R U .
C10C C 0.13192(11) 0.3218(3) 0.4219(3) 0.0423(17) Uani 1 1 d . . .
C11C C 0.11549(11) 0.3547(3) 0.4573(3) 0.0466(18) Uani 1 1 d . . .
C12C C 0.08966(12) 0.3523(3) 0.4572(3) 0.057(2) Uani 1 1 d . . .
H12C H 0.080262 0.329215 0.430854 0.068 Uiso 1 1 calc R U .
C13C C 0.07706(13) 0.3839(3) 0.4960(3) 0.057(2) Uani 1 1 d . . .
C14C C 0.09183(12) 0.4196(3) 0.5331(3) 0.059(2) Uani 1 1 d . . .
H14C H 0.084044 0.442846 0.558332 0.071 Uiso 1 1 calc R U .
C15C C 0.11816(12) 0.4204(3) 0.5323(3) 0.0476(18) Uani 1 1 d . . .
C16C C 0.04900(12) 0.3810(3) 0.4981(3) 0.064(2) Uani 1 1 d . . .
C17C C 0.03513(12) 0.3330(3) 0.4762(3) 0.076(2) Uani 1 1 d . . .
H17C H 0.043505 0.303113 0.459387 0.091 Uiso 1 1 calc R U .
C18C C 0.00925(13) 0.3300(3) 0.4794(3) 0.074(2) Uani 1 1 d . . .
H18C H 0.000239 0.298670 0.463275 0.089 Uiso 1 1 calc R U .
C19C C -0.00362(12) 0.3715(3) 0.5055(3) 0.062(2) Uani 1 1 d . . .
C20C C 0.01018(12) 0.4186(4) 0.5274(4) 0.102(3) Uani 1 1 d . . .
H20C H 0.001728 0.447972 0.544765 0.123 Uiso 1 1 calc R U .
C21C C 0.03572(14) 0.4229(4) 0.5242(4) 0.103(3) Uani 1 1 d . . .
H21C H 0.044460 0.454732 0.540026 0.124 Uiso 1 1 calc R U .
C22C C -0.03106(15) 0.3682(4) 0.5103(4) 0.088(3) Uani 1 1 d . . .
C23C C 0.17917(12) 0.4702(3) 0.5998(3) 0.064(2) Uani 1 1 d . . .
H23C H 0.196345 0.463872 0.595515 0.076 Uiso 1 1 calc R U .
C24C C 0.17308(16) 0.5054(4) 0.6421(4) 0.094(3) Uani 1 1 d . . .
H24C H 0.185867 0.522124 0.666466 0.112 Uiso 1 1 calc R U .
C25C C 0.14832(15) 0.5159(4) 0.6484(4) 0.101(3) Uani 1 1 d . . .
H25C H 0.143745 0.540933 0.676275 0.122 Uiso 1 1 calc R U .
C26C C 0.12945(14) 0.4883(4) 0.6120(3) 0.084(3) Uani 1 1 d . . .
H26C H 0.112250 0.494284 0.616362 0.100 Uiso 1 1 calc R U .
C27C C 0.13626(11) 0.4536(3) 0.5710(3) 0.055(2) Uani 1 1 d . . .
C28C C 0.20147(11) 0.3097(3) 0.5609(3) 0.0504(19) Uani 1 1 d . . .
C29C C 0.21038(13) 0.2660(3) 0.5976(3) 0.065(2) Uani 1 1 d . . .
H29C H 0.227420 0.254687 0.599961 0.078 Uiso 1 1 calc R U .
C30C C 0.19355(15) 0.2398(4) 0.6302(4) 0.091(3) Uani 1 1 d . . .
H30C H 0.199271 0.212379 0.656985 0.109 Uiso 1 1 calc R U .
C31C C 0.16840(15) 0.2546(4) 0.6230(4) 0.094(3) Uani 1 1 d . . .
H31C H 0.156832 0.236250 0.644348 0.112 Uiso 1 1 calc R U .
C32C C 0.16006(15) 0.2952(4) 0.5856(3) 0.081(3) Uani 1 1 d . . .
H32C H 0.142679 0.303468 0.580892 0.098 Uiso 1 1 calc R U .
C33C C 0.15592(13) 0.4889(3) 0.4155(3) 0.057(2) Uani 1 1 d . . .
H33C H 0.138802 0.483936 0.421366 0.068 Uiso 1 1 calc R U .
C34C C 0.16245(14) 0.5312(3) 0.3800(3) 0.061(2) Uani 1 1 d . . .
H34C H 0.149927 0.555044 0.362334 0.074 Uiso 1 1 calc R U .
C35C C 0.18720(14) 0.5384(3) 0.3704(3) 0.067(2) Uani 1 1 d . . .
H35C H 0.191698 0.566843 0.345533 0.080 Uiso 1 1 calc R U .
C36C C 0.20582(13) 0.5035(3) 0.3976(3) 0.057(2) Uani 1 1 d . . .
H36C H 0.222943 0.508251 0.391760 0.068 Uiso 1 1 calc R U .
C37C C 0.19854(11) 0.4626(3) 0.4326(3) 0.0397(17) Uani 1 1 d . . .
C38C C 0.21623(11) 0.4225(3) 0.4639(3) 0.0428(17) Uani 1 1 d . . .
C39C C 0.24222(11) 0.4170(3) 0.4592(3) 0.0477(18) Uani 1 1 d . . .
H39C H 0.250155 0.441829 0.435544 0.057 Uiso 1 1 calc R U .
C40C C 0.25688(11) 0.3740(3) 0.4899(3) 0.0486(19) Uani 1 1 d . . .
C41C C 0.24394(11) 0.3381(3) 0.5239(3) 0.0444(18) Uani 1 1 d . . .
H41C H 0.252905 0.309414 0.544649 0.053 Uiso 1 1 calc R U .
C42C C 0.21814(11) 0.3438(3) 0.5276(3) 0.0402(17) Uani 1 1 d . . .
C43C C 0.28493(10) 0.3690(3) 0.4852(3) 0.0437(17) Uani 1 1 d . . .
C44C C 0.30022(12) 0.3311(3) 0.5183(3) 0.058(2) Uani 1 1 d . . .
H44C H 0.292514 0.305625 0.541702 0.069 Uiso 1 1 calc R U .
C45C C 0.32605(11) 0.3296(3) 0.5178(3) 0.059(2) Uani 1 1 d . . .
H45C H 0.335700 0.304070 0.541150 0.070 Uiso 1 1 calc R U .
C46C C 0.33791(12) 0.3659(3) 0.4826(3) 0.057(2) Uani 1 1 d . . .
C47C C 0.32351(11) 0.4036(3) 0.4490(3) 0.061(2) Uani 1 1 d . . .
H47C H 0.331499 0.428759 0.425826 0.074 Uiso 1 1 calc R U .
C48C C 0.29715(12) 0.4049(3) 0.4490(3) 0.055(2) Uani 1 1 d . . .
H48C H 0.287562 0.429745 0.424822 0.067 Uiso 1 1 calc R U .
C49C C 0.36651(13) 0.3666(4) 0.4839(3) 0.062(2) Uani 1 1 d . . .
C50C C -0.0726(2) 0.2964(6) 0.6252(8) 0.163(8) Uani 1 1 d . . .
H50C H -0.082084 0.324817 0.641372 0.196 Uiso 1 1 calc R U .
C51C C -0.08898(18) 0.2607(5) 0.4383(5) 0.112(4) Uani 1 1 d . . .
H51C H -0.073758 0.244474 0.453947 0.134 Uiso 1 1 calc R U .
C52C C -0.0731(2) 0.4231(6) 0.4140(7) 0.139(7) Uani 1 1 d . . .
H52C H -0.074025 0.386322 0.398360 0.166 Uiso 1 1 calc R U .
C53C C -0.0917(3) 0.4633(7) 0.5970(7) 0.237(11) Uani 1 1 d . . .
H53C H -0.104792 0.471776 0.569227 0.284 Uiso 1 1 calc R U .
O50C O -0.06756(12) 0.2564(3) 0.6573(4) 0.157(3) Uani 1 1 d . . .
O51C O -0.09880(12) 0.2354(3) 0.3968(3) 0.117(2) Uani 1 1 d . . .
O52C O -0.06789(14) 0.4618(4) 0.3780(3) 0.141(3) Uani 1 1 d . . .
O53C O -0.09670(11) 0.5036(3) 0.6249(3) 0.132(3) Uani 1 1 d . . .
C1D C 0.46768(15) 0.3737(4) 0.4830(4) 0.086(3) Uani 1 1 d . . .
C2D C 0.49556(13) 0.3737(4) 0.4816(3) 0.067(2) Uani 1 1 d . . .
C3D C 0.50963(13) 0.4199(3) 0.5029(3) 0.066(2) Uani 1 1 d . . .
H3D H 0.501268 0.450593 0.518430 0.079 Uiso 1 1 calc R U .
C4D C 0.53584(13) 0.4223(3) 0.5021(3) 0.065(2) Uani 1 1 d . . .
H4D H 0.544833 0.454516 0.516260 0.078 Uiso 1 1 calc R U .
C5D C 0.54889(12) 0.3761(3) 0.4798(3) 0.058(2) Uani 1 1 d . . .
C6D C 0.53472(12) 0.3296(3) 0.4585(3) 0.070(2) Uani 1 1 d . . .
H6D H 0.542877 0.298053 0.443848 0.083 Uiso 1 1 calc R U .
C7D C 0.50797(13) 0.3296(4) 0.4587(3) 0.075(2) Uani 1 1 d . . .
H7D H 0.498609 0.298706 0.442757 0.090 Uiso 1 1 calc R U .
C8D C 0.63324(12) 0.3259(3) 0.4061(3) 0.0497(18) Uani 1 1 d . . .
C9D C 0.62536(15) 0.2950(3) 0.3598(3) 0.068(2) Uani 1 1 d . . .
H9D H 0.607991 0.288459 0.350965 0.082 Uiso 1 1 calc R U .
C10D C 0.64274(15) 0.2729(3) 0.3249(3) 0.072(2) Uani 1 1 d . . .
H10D H 0.637300 0.251341 0.293147 0.087 Uiso 1 1 calc R U .
C11D C 0.66789(14) 0.2837(4) 0.3387(3) 0.073(2) Uani 1 1 d . . .
H11D H 0.679933 0.271070 0.315216 0.088 Uiso 1 1 calc R U .
C12D C 0.67550(12) 0.3128(3) 0.3867(3) 0.061(2) Uani 1 1 d . . .
H12D H 0.692892 0.318565 0.395954 0.073 Uiso 1 1 calc R U .
C13D C 0.67793(14) 0.4434(3) 0.6080(3) 0.065(2) Uani 1 1 d . . .
H13D H 0.695221 0.439025 0.603535 0.078 Uiso 1 1 calc R U .
C14D C 0.67098(14) 0.4710(4) 0.6558(4) 0.089(3) Uani 1 1 d . . .
H14D H 0.683360 0.483792 0.683441 0.107 Uiso 1 1 calc R U .
C15D C 0.64545(16) 0.4791(3) 0.6618(4) 0.088(3) Uani 1 1 d . . .
H15D H 0.640154 0.498298 0.692984 0.105 Uiso 1 1 calc R U .
C16D C 0.62757(14) 0.4575(4) 0.6193(3) 0.078(3) Uani 1 1 d . . .
H16D H 0.610181 0.462306 0.622266 0.093 Uiso 1 1 calc R U .
C17D C 0.63549(12) 0.4300(3) 0.5743(3) 0.0523(19) Uani 1 1 d . . .
C18D C 0.61747(12) 0.4050(3) 0.5287(3) 0.0500(19) Uani 1 1 d . . .
C19D C 0.59081(11) 0.4049(3) 0.5263(3) 0.058(2) Uani 1 1 d . . .
H19D H 0.582426 0.423135 0.554092 0.070 Uiso 1 1 calc R U .
C20D C 0.57708(12) 0.3769(3) 0.4816(3) 0.057(2) Uani 1 1 d . . .
C21D C 0.59012(11) 0.3499(3) 0.4416(3) 0.057(2) Uani 1 1 d . . .
H21D H 0.581122 0.330984 0.411600 0.068 Uiso 1 1 calc R U .
C22D C 0.61648(12) 0.3509(3) 0.4457(3) 0.0514(19) Uani 1 1 d . . .
C23D C 0.70081(11) 0.4638(3) 0.4532(3) 0.0433(17) Uani 1 1 d . . .
C24D C 0.70931(14) 0.5104(3) 0.4253(3) 0.062(2) Uani 1 1 d . . .
H24D H 0.726749 0.516626 0.424473 0.075 Uiso 1 1 calc R U .
C25D C 0.69166(15) 0.5487(3) 0.3981(3) 0.075(2) Uani 1 1 d . . .
H25D H 0.697142 0.581095 0.379507 0.090 Uiso 1 1 calc R U .
C26D C 0.66646(15) 0.5375(3) 0.3993(3) 0.072(2) Uani 1 1 d . . .
H26D H 0.654377 0.562173 0.381095 0.086 Uiso 1 1 calc R U .
C27D C 0.65865(14) 0.4893(3) 0.4277(3) 0.064(2) Uani 1 1 d . . .
H27D H 0.641237 0.482686 0.428538 0.077 Uiso 1 1 calc R U .
C28D C 0.65678(13) 0.2662(4) 0.5589(3) 0.064(2) Uani 1 1 d . . .
H28D H 0.639536 0.275019 0.551526 0.077 Uiso 1 1 calc R U .
C29D C 0.66341(14) 0.2166(4) 0.5878(3) 0.068(2) Uani 1 1 d . . .
H29D H 0.650856 0.192147 0.599270 0.082 Uiso 1 1 calc R U .
C30D C 0.68893(15) 0.2033(3) 0.5999(3) 0.069(2) Uani 1 1 d . . .
H30D H 0.693801 0.169990 0.619891 0.082 Uiso 1 1 calc R U .
C31D C 0.70704(13) 0.2402(3) 0.5820(3) 0.062(2) Uani 1 1 d . . .
H31D H 0.724295 0.231772 0.589962 0.074 Uiso 1 1 calc R U .
C32D C 0.69978(12) 0.2896(3) 0.5521(3) 0.0519(19) Uani 1 1 d . . .
C33D C 0.71727(11) 0.3328(3) 0.5303(3) 0.0421(17) Uani 1 1 d . . .
C34D C 0.74383(11) 0.3300(3) 0.5364(3) 0.0510(19) Uani 1 1 d . . .
H34D H 0.752199 0.299259 0.555216 0.061 Uiso 1 1 calc R U .
C35D C 0.75773(11) 0.3746(3) 0.5134(3) 0.0473(19) Uani 1 1 d . . .
C36D C 0.74451(11) 0.4188(3) 0.4866(3) 0.0489(19) Uani 1 1 d . . .
H36D H 0.753445 0.448961 0.471622 0.059 Uiso 1 1 calc R U .
C37D C 0.71782(11) 0.4199(3) 0.4811(3) 0.0409(17) Uani 1 1 d . . .
C38D C 0.78639(11) 0.3716(3) 0.5177(3) 0.0465(18) Uani 1 1 d . . .
C39D C 0.80053(12) 0.3332(3) 0.5549(3) 0.061(2) Uani 1 1 d . . .
H39D H 0.792213 0.308669 0.578155 0.073 Uiso 1 1 calc R U .
C40D C 0.82661(12) 0.3327(3) 0.5562(3) 0.057(2) Uani 1 1 d . . .
H40D H 0.835888 0.306656 0.579684 0.069 Uiso 1 1 calc R U .
C41D C 0.83961(12) 0.3702(3) 0.5233(3) 0.056(2) Uani 1 1 d . . .
C42D C 0.82576(12) 0.4064(3) 0.4873(3) 0.061(2) Uani 1 1 d . . .
H42D H 0.834204 0.430738 0.464069 0.073 Uiso 1 1 calc R U .
C43D C 0.79950(12) 0.4077(3) 0.4846(3) 0.056(2) Uani 1 1 d . . .
H43D H 0.790479 0.433284 0.460049 0.067 Uiso 1 1 calc R U .
C44D C 0.86831(13) 0.3686(4) 0.5231(4) 0.064(2) Uani 1 1 d . . .
C45D C 0.4290(2) 0.4528(6) 0.3910(8) 0.147(7) Uani 1 1 d . . .
H45D H 0.432815 0.422730 0.367306 0.176 Uiso 1 1 calc R U .
C46D C 0.4040(2) 0.2588(6) 0.4228(6) 0.122(5) Uani 1 1 d . . .
H46D H 0.407769 0.240333 0.457196 0.146 Uiso 1 1 calc R U .
C47D C 0.4035(3) 0.4641(7) 0.5715(7) 0.236(11) Uani 1 1 d . . .
H47D H 0.390831 0.476676 0.544376 0.283 Uiso 1 1 calc R U .
C48D C 0.4292(2) 0.3040(5) 0.5896(5) 0.110(4) Uani 1 1 d . . .
H48D H 0.423912 0.337233 0.607122 0.132 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'
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'
Zr Zr -2.9673 0.5597 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 '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
N1A Ru1A N1A 173.9(4) 2_656 .
N1A Ru1A N2A 79.3(2) 2_656 2_656
N1A Ru1A N2A 105.2(2) . 2_656
N1A Ru1A N2A 105.2(2) 2_656 .
N1A Ru1A N2A 79.3(2) . .
N2A Ru1A N2A 87.6(3) 2_656 .
N1A Ru1A N3A 97.0(2) 2_656 .
N1A Ru1A N3A 78.6(2) . .
N2A Ru1A N3A 96.5(2) 2_656 .
N2A Ru1A N3A 157.8(2) . .
N1A Ru1A N3A 78.6(2) 2_656 2_656
N1A Ru1A N3A 97.0(2) . 2_656
N2A Ru1A N3A 157.8(2) 2_656 2_656
N2A Ru1A N3A 96.5(2) . 2_656
N3A Ru1A N3A 87.9(3) . 2_656
N1B Ru1B N1B 176.0(3) 2_556 .
N1B Ru1B N2B 104.3(2) 2_556 .
N1B Ru1B N2B 78.5(2) . .
N1B Ru1B N2B 78.5(2) 2_556 2_556
N1B Ru1B N2B 104.3(2) . 2_556
N2B Ru1B N2B 92.5(3) . 2_556
N1B Ru1B N3B 79.0(2) 2_556 2_556
N1B Ru1B N3B 98.2(2) . 2_556
N2B Ru1B N3B 91.4(2) . 2_556
N2B Ru1B N3B 157.5(2) 2_556 2_556
N1B Ru1B N3B 98.2(2) 2_556 .
N1B Ru1B N3B 79.0(2) . .
N2B Ru1B N3B 157.5(2) . .
N2B Ru1B N3B 91.4(2) 2_556 .
N3B Ru1B N3B 93.5(3) 2_556 .
O5A Zr1A O6A 152.6(2) . .
O5A Zr1A O8A 91.2(2) . .
O6A Zr1A O8A 92.4(2) . .
O5A Zr1A O7A 94.0(2) . .
O6A Zr1A O7A 94.5(2) . .
O8A Zr1A O7A 153.90(18) . .
O5A Zr1A O2A 78.5(2) . .
O6A Zr1A O2A 78.65(18) . .
O8A Zr1A O2A 131.03(18) . .
O7A Zr1A O2A 75.06(17) . .
O5A Zr1A O4A 131.5(2) . .
O6A Zr1A O4A 75.73(17) . .
O8A Zr1A O4A 77.80(17) . .
O7A Zr1A O4A 79.61(17) . .
O2A Zr1A O4A 142.10(16) . .
O5A Zr1A O3A 75.8(2) . .
O6A Zr1A O3A 131.51(18) . .
O8A Zr1A O3A 78.20(18) . .
O7A Zr1A O3A 78.37(17) . .
O2A Zr1A O3A 141.26(18) . .
O4A Zr1A O3A 55.78(16) . .
O5A Zr1A O1A 76.2(2) . .
O6A Zr1A O1A 78.54(18) . .
O8A Zr1A O1A 75.22(16) . .
O7A Zr1A O1A 130.83(17) . .
O2A Zr1A O1A 55.80(15) . .
O4A Zr1A O1A 141.52(17) . .
O3A Zr1A O1A 140.55(16) . .
O5A Zr1A C1B 103.4(2) . .
O6A Zr1A C1B 103.9(2) . .
O8A Zr1A C1B 76.25(19) . .
O7A Zr1A C1B 77.66(19) . .
O2A Zr1A C1B 152.7(2) . .
O4A Zr1A C1B 28.13(17) . .
O3A Zr1A C1B 27.65(18) . .
O1A Zr1A C1B 151.46(18) . .
O5A Zr1A C1A 73.9(2) . .
O6A Zr1A C1A 78.79(19) . .
O8A Zr1A C1A 103.3(2) . .
O7A Zr1A C1A 102.7(2) . .
O2A Zr1A C1A 27.76(17) . .
O4A Zr1A C1A 154.51(19) . .
O3A Zr1A C1A 149.70(19) . .
O1A Zr1A C1A 28.14(17) . .
C1B Zr1A C1A 177.3(2) . .
C1A O1A Zr1A 90.5(4) . .
C1A O2A Zr1A 95.6(4) . .
C1B O3A Zr1A 93.0(4) . .
C1B O4A Zr1A 93.4(4) . .
C23A O5A Zr1A 160.0(14) . .
C24A O6A Zr1A 142.1(8) . .
C25A O7A Zr1A 145.4(7) . .
C26A O8A Zr1A 140.7(6) . .
C8A N1A C12A 122.2(6) . .
C8A N1A Ru1A 118.3(5) . .
C12A N1A Ru1A 119.1(4) . .
C18A N2A C22A 116.8(7) . .
C18A N2A Ru1A 127.9(5) . .
C22A N2A Ru1A 114.4(5) . .
C17A N3A C13A 116.1(7) . .
C17A N3A Ru1A 129.1(6) . .
C13A N3A Ru1A 114.5(5) . .
C10B N1B C11B 122.1(6) . .
C10B N1B Ru1B 119.9(4) . .
C11B N1B Ru1B 117.6(4) . .
C16B N2B C17B 117.1(6) . .
C16B N2B Ru1B 128.3(5) . .
C17B N2B Ru1B 114.6(4) . .
C18B N3B C22B 116.6(7) . .
C18B N3B Ru1B 129.2(6) . .
C22B N3B Ru1B 114.1(5) . .
O2A C1A O1A 117.7(6) . .
O2A C1A C4A 120.2(7) . .
O1A C1A C4A 122.1(7) . .
O2A C1A Zr1A 56.7(3) . .
O1A C1A Zr1A 61.4(3) . .
C4A C1A Zr1A 174.7(5) . .
C3A C2A C7A 119.4(6) . .
C3A C2A H2A 120.3 . .
C7A C2A H2A 120.3 . .
C4A C3A C2A 121.0(6) . .
C4A C3A H3A 119.5 . .
C2A C3A H3A 119.5 . .
C3A C4A C5A 119.7(6) . .
C3A C4A C1A 119.4(6) . .
C5A C4A C1A 120.7(6) . .
C6A C5A C4A 120.8(6) . .
C6A C5A H5A 119.6 . .
C4A C5A H5A 119.6 . .
C5A C6A C7A 121.3(6) . .
C5A C6A H6A 119.4 . .
C7A C6A H6A 119.4 . .
C6A C7A C2A 117.7(6) . .
C6A C7A C10A 123.2(6) . .
C2A C7A C10A 119.0(6) . .
N1A C8A C9A 118.3(6) . .
N1A C8A C22A 112.7(6) . .
C9A C8A C22A 129.0(7) . .
C8A C9A C10A 121.2(7) . .
C8A C9A H9A 119.4 . .
C10A C9A H9A 119.4 . .
C11A C10A C9A 117.3(6) . .
C11A C10A C7A 122.4(6) . .
C9A C10A C7A 120.3(6) . .
C10A C11A C12A 122.4(7) . .
C10A C11A H11A 118.8 . .
C12A C11A H11A 118.8 . .
N1A C12A C11A 118.6(6) . .
N1A C12A C13A 113.6(6) . .
C11A C12A C13A 127.8(7) . .
C14A C13A N3A 121.1(6) . .
C14A C13A C12A 124.7(6) . .
N3A C13A C12A 114.1(7) . .
C15A C14A C13A 120.2(8) . .
C15A C14A H14A 119.9 . .
C13A C14A H14A 119.9 . .
C16A C15A C14A 119.0(9) . .
C16A C15A H15A 120.5 . .
C14A C15A H15A 120.5 . .
C15A C16A C17A 119.9(8) . .
C15A C16A H16A 120.0 . .
C17A C16A H16A 120.0 . .
N3A C17A C16A 123.7(8) . .
N3A C17A H17A 118.2 . .
C16A C17A H17A 118.2 . .
C19A C18A N2A 122.8(8) . .
C19A C18A H18A 118.6 . .
N2A C18A H18A 118.6 . .
C18A C19A C20A 120.1(8) . .
C18A C19A H19A 120.0 . .
C20A C19A H19A 120.0 . .
C19A C20A C21A 118.1(8) . .
C19A C20A H20A 120.9 . .
C21A C20A H20A 120.9 . .
C22A C21A C20A 119.9(7) . .
C22A C21A H21A 120.1 . .
C20A C21A H21A 120.1 . .
N2A C22A C21A 122.2(7) . .
N2A C22A C8A 114.5(7) . .
C21A C22A C8A 123.3(7) . .
O3A C1B O4A 117.9(6) . .
O3A C1B C2B 122.2(7) . .
O4A C1B C2B 120.0(7) . .
O3A C1B Zr1A 59.4(3) . .
O4A C1B Zr1A 58.5(3) . .
C2B C1B Zr1A 178.4(6) . .
C7B C2B C3B 117.7(6) . .
C7B C2B C1B 122.2(6) . .
C3B C2B C1B 120.0(6) . .
C4B C3B C2B 120.8(6) . .
C4B C3B H3B 119.6 . .
C2B C3B H3B 119.6 . .
C3B C4B C5B 122.3(7) . .
C3B C4B H4B 118.8 . .
C5B C4B H4B 118.8 . .
C6B C5B C4B 115.5(6) . .
C6B C5B C8B 123.5(6) . .
C4B C5B C8B 120.9(6) . .
C7B C6B C5B 122.1(6) . .
C7B C6B H6B 118.9 . .
C5B C6B H6B 118.9 . .
C6B C7B C2B 121.5(6) . .
C6B C7B H7B 119.3 . .
C2B C7B H7B 119.3 . .
C9B C8B C12B 117.3(6) . .
C9B C8B C5B 122.3(6) . .
C12B C8B C5B 120.3(6) . .
C10B C9B C8B 121.4(6) . .
C10B C9B H9B 119.3 . .
C8B C9B H9B 119.3 . .
N1B C10B C9B 119.6(6) . .
N1B C10B C17B 112.3(6) . .
C9B C10B C17B 128.1(6) . .
N1B C11B C12B 118.7(6) . .
N1B C11B C22B 113.6(6) . .
C12B C11B C22B 127.6(7) . .
C11B C12B C8B 120.9(6) . .
C11B C12B H12B 119.6 . .
C8B C12B H12B 119.6 . .
C17B C13B C14B 120.0(8) . .
C17B C13B H13B 120.0 . .
C14B C13B H13B 120.0 . .
C15B C14B C13B 119.9(8) . .
C15B C14B H14B 120.0 . .
C13B C14B H14B 120.0 . .
C14B C15B C16B 119.0(8) . .
C14B C15B H15B 120.5 . .
C16B C15B H15B 120.5 . .
N2B C16B C15B 123.2(8) . .
N2B C16B H16B 118.4 . .
C15B C16B H16B 118.4 . .
C13B C17B N2B 120.8(6) . .
C13B C17B C10B 124.8(6) . .
N2B C17B C10B 114.4(6) . .
N3B C18B C19B 125.8(8) . .
N3B C18B H18B 117.1 . .
C19B C18B H18B 117.1 . .
C18B C19B C20B 116.7(9) . .
C18B C19B H19B 121.6 . .
C20B C19B H19B 121.6 . .
C19B C20B C21B 118.1(9) . .
C19B C20B H20B 120.9 . .
C21B C20B H20B 120.9 . .
C22B C21B C20B 121.0(8) . .
C22B C21B H21B 119.5 . .
C20B C21B H21B 119.5 . .
C21B C22B N3B 121.5(7) . .
C21B C22B C11B 123.0(7) . .
N3B C22B C11B 115.4(7) . .
O5A C23A O23A 165(2) . .
O5A C23A H23A 97.5 . .
O23A C23A H23A 97.5 . .
O6A C24A O24A 128.0(12) . .
O6A C24A H24A 116.0 . .
O24A C24A H24A 116.0 . .
O7A C25A O25A 145.3(10) . .
O7A C25A H25A 107.4 . .
O25A C25A H25A 107.4 . .
O8A C26A O26A 142.2(11) . .
O8A C26A H26A 108.9 . .
O26A C26A H26A 108.9 . .
N4C Ru2A N1C 176.3(2) . .
N4C Ru2A N3C 78.8(2) . .
N1C Ru2A N3C 101.27(19) . .
N4C Ru2A N2C 97.87(19) . .
N1C Ru2A N2C 78.4(2) . .
N3C Ru2A N2C 93.18(19) . .
N4C Ru2A N5C 79.1(2) . .
N1C Ru2A N5C 100.87(19) . .
N3C Ru2A N5C 157.85(19) . .
N2C Ru2A N5C 91.62(18) . .
N4C Ru2A N6C 104.35(19) . .
N1C Ru2A N6C 79.3(2) . .
N3C Ru2A N6C 89.6(2) . .
N2C Ru2A N6C 157.72(19) . .
N5C Ru2A N6C 94.13(19) . .
N4D Ru2B N2D 179.6(2) . .
N4D Ru2B N1D 101.5(2) . .
N2D Ru2B N1D 78.7(2) . .
N4D Ru2B N5D 79.1(2) . .
N2D Ru2B N5D 100.6(2) . .
N1D Ru2B N5D 92.4(2) . .
N4D Ru2B N3D 100.5(2) . .
N2D Ru2B N3D 79.3(2) . .
N1D Ru2B N3D 158.00(19) . .
N5D Ru2B N3D 92.0(2) . .
N4D Ru2B N6D 79.1(2) . .
N2D Ru2B N6D 101.2(2) . .
N1D Ru2B N6D 91.66(19) . .
N5D Ru2B N6D 158.18(19) . .
N3D Ru2B N6D 92.2(2) . .
O5B Zr2B O8B 153.7(3) . .
O5B Zr2B O7B 96.2(3) . .
O8B Zr2B O7B 92.2(2) . .
O5B Zr2B O6B 91.1(3) . .
O8B Zr2B O6B 91.5(2) . .
O7B Zr2B O6B 155.5(2) . .
O5B Zr2B O3B 74.1(3) . .
O8B Zr2B O3B 132.1(2) . .
O7B Zr2B O3B 79.0(2) . .
O6B Zr2B O3B 80.5(2) . .
O5B Zr2B O2B 81.2(3) . .
O8B Zr2B O2B 77.1(2) . .
O7B Zr2B O2B 74.56(19) . .
O6B Zr2B O2B 129.8(2) . .
O3B Zr2B O2B 141.3(2) . .
O5B Zr2B O1B 77.6(3) . .
O8B Zr2B O1B 77.8(2) . .
O7B Zr2B O1B 129.7(2) . .
O6B Zr2B O1B 74.8(2) . .
O3B Zr2B O1B 141.7(2) . .
O2B Zr2B O1B 55.11(19) . .
O5B Zr2B O4B 130.7(2) . .
O8B Zr2B O4B 75.4(2) . .
O7B Zr2B O4B 78.3(2) . .
O6B Zr2B O4B 79.3(2) . .
O3B Zr2B O4B 56.70(17) . .
O2B Zr2B O4B 140.2(2) . .
O1B Zr2B O4B 141.9(2) . .
O5B Zr2B C49C 102.4(3) . .
O8B Zr2B C49C 103.9(2) . .
O7B Zr2B C49C 76.6(2) . .
O6B Zr2B C49C 79.0(2) . .
O3B Zr2B C49C 28.28(19) . .
O2B Zr2B C49C 151.1(2) . .
O1B Zr2B C49C 153.8(2) . .
O4B Zr2B C49C 28.43(19) . .
O5B Zr2B C1D 77.5(3) . .
O8B Zr2B C1D 76.2(2) . .
O7B Zr2B C1D 102.9(3) . .
O6B Zr2B C1D 101.5(3) . .
O3B Zr2B C1D 151.6(2) . .
O2B Zr2B C1D 28.3(2) . .
O1B Zr2B C1D 26.8(2) . .
O4B Zr2B C1D 151.7(2) . .
C49C Zr2B C1D 179.5(3) . .
O8C Zr2C O6C 152.2(3) . .
O8C Zr2C O7C 93.4(3) . .
O6C Zr2C O7C 94.1(3) . .
O8C Zr2C O5C 93.2(3) . .
O6C Zr2C O5C 92.4(3) . .
O7C Zr2C O5C 152.4(2) . .
O8C Zr2C O2C 74.1(3) . 1_455
O6C Zr2C O2C 133.7(3) . 1_455
O7C Zr2C O2C 78.3(2) . 1_455
O5C Zr2C O2C 77.8(2) . 1_455
O8C Zr2C O1C 76.1(3) . .
O6C Zr2C O1C 79.1(3) . .
O7C Zr2C O1C 132.7(2) . .
O5C Zr2C O1C 74.9(2) . .
O2C Zr2C O1C 137.9(2) 1_455 .
O8C Zr2C O3C 131.7(3) . 1_455
O6C Zr2C O3C 76.1(2) . 1_455
O7C Zr2C O3C 77.1(2) . 1_455
O5C Zr2C O3C 78.5(2) . 1_455
O2C Zr2C O3C 57.61(18) 1_455 1_455
O1C Zr2C O3C 142.6(2) . 1_455
O8C Zr2C O4C 78.6(3) . .
O6C Zr2C O4C 77.0(3) . .
O7C Zr2C O4C 77.2(2) . .
O5C Zr2C O4C 130.3(2) . .
O2C Zr2C O4C 141.9(2) 1_455 .
O1C Zr2C O4C 55.52(18) . .
O3C Zr2C O4C 141.0(2) 1_455 .
O8C Zr2C C44D 102.9(3) . 1_455
O6C Zr2C C44D 105.0(3) . 1_455
O7C Zr2C C44D 75.6(2) . 1_455
O5C Zr2C C44D 76.9(2) . 1_455
O2C Zr2C C44D 28.7(2) 1_455 1_455
O1C Zr2C C44D 151.6(2) . 1_455
O3C Zr2C C44D 28.9(2) 1_455 1_455
O4C Zr2C C44D 152.8(2) . 1_455
O8C Zr2C C22C 74.4(3) . .
O6C Zr2C C22C 77.8(3) . .
O7C Zr2C C22C 105.2(3) . .
O5C Zr2C C22C 102.4(3) . .
O2C Zr2C C22C 148.5(3) 1_455 .
O1C Zr2C C22C 27.5(2) . .
O3C Zr2C C22C 153.9(2) 1_455 .
O4C Zr2C C22C 28.1(2) . .
C44D Zr2C C22C 177.1(3) 1_455 .
C1D O1B Zr2B 94.4(5) . .
C1D O2B Zr2B 93.4(5) . .
C49C O3B Zr2B 92.6(4) . .
C49C O4B Zr2B 90.8(4) . .
C45D O5B Zr2B 150.2(12) . .
C47D O6B Zr2B 161.5(10) . .
C46D O7B Zr2B 134.2(9) . .
C48D O8B Zr2B 132.5(8) . .
C22C O1C Zr2C 94.8(5) . .
C44D O2C Zr2C 91.6(5) . 1_655
C44D O3C Zr2C 89.7(5) . 1_655
C22C O4C Zr2C 92.3(5) . .
C53C O5C Zr2C 165.5(13) . .
C50C O6C Zr2C 137.8(11) . .
C51C O7C Zr2C 141.6(7) . .
C52C O8C Zr2C 139.2(14) . .
C15C N1C C11C 120.2(6) . .
C15C N1C Ru2A 118.9(4) . .
C11C N1C Ru2A 120.8(4) . .
C6C N2C C10C 117.4(6) . .
C6C N2C Ru2A 127.8(5) . .
C10C N2C Ru2A 114.7(4) . .
C32C N3C C28C 117.2(6) . .
C32C N3C Ru2A 127.9(5) . .
C28C N3C Ru2A 114.9(4) . .
C42C N4C C38C 120.9(5) . .
C42C N4C Ru2A 120.2(4) . .
C38C N4C Ru2A 118.8(4) . .
C33C N5C C37C 117.6(6) . .
C33C N5C Ru2A 127.5(5) . .
C37C N5C Ru2A 114.9(4) . .
C23C N6C C27C 117.7(6) . .
C23C N6C Ru2A 128.4(5) . .
C27C N6C Ru2A 113.8(4) . .
C27D N1D C23D 116.5(6) . .
C27D N1D Ru2B 127.9(5) . .
C23D N1D Ru2B 115.6(4) . .
C33D N2D C37D 121.8(6) . .
C33D N2D Ru2B 119.3(4) . .
C37D N2D Ru2B 118.9(4) . .
C28D N3D C32D 118.4(6) . .
C28D N3D Ru2B 127.5(5) . .
C32D N3D Ru2B 114.1(4) . .
C18D N4D C22D 120.8(6) . .
C18D N4D Ru2B 119.6(5) . .
C22D N4D Ru2B 119.5(4) . .
C17D N5D C13D 117.5(6) . .
C17D N5D Ru2B 114.4(4) . .
C13D N5D Ru2B 128.1(5) . .
C12D N6D C8D 118.1(6) . .
C12D N6D Ru2B 128.0(5) . .
C8D N6D Ru2B 113.8(5) . .
N2C C6C C7C 123.1(6) . .
N2C C6C H6C 118.4 . .
C7C C6C H6C 118.4 . .
C8C C7C C6C 119.2(6) . .
C8C C7C H7C 120.4 . .
C6C C7C H7C 120.4 . .
C7C C8C C9C 118.0(7) . .
C7C C8C H8C 121.0 . .
C9C C8C H8C 121.0 . .
C10C C9C C8C 120.7(7) . .
C10C C9C H9C 119.7 . .
C8C C9C H9C 119.7 . .
C9C C10C N2C 121.6(6) . .
C9C C10C C11C 123.6(6) . .
N2C C10C C11C 114.8(6) . .
N1C C11C C12C 120.8(6) . .
N1C C11C C10C 111.2(6) . .
C12C C11C C10C 128.0(6) . .
C11C C12C C13C 120.9(6) . .
C11C C12C H12C 119.6 . .
C13C C12C H12C 119.6 . .
C12C C13C C14C 117.5(6) . .
C12C C13C C16C 122.4(6) . .
C14C C13C C16C 120.1(6) . .
C15C C14C C13C 119.8(6) . .
C15C C14C H14C 120.1 . .
C13C C14C H14C 120.1 . .
N1C C15C C14C 120.8(6) . .
N1C C15C C27C 113.5(6) . .
C14C C15C C27C 125.7(6) . .
C21C C16C C17C 117.3(7) . .
C21C C16C C13C 122.2(6) . .
C17C C16C C13C 120.4(6) . .
C18C C17C C16C 120.1(7) . .
C18C C17C H17C 119.9 . .
C16C C17C H17C 119.9 . .
C19C C18C C17C 121.9(7) . .
C19C C18C H18C 119.0 . .
C17C C18C H18C 119.0 . .
C18C C19C C20C 117.6(7) . .
C18C C19C C22C 122.5(7) . .
C20C C19C C22C 119.9(7) . .
C21C C20C C19C 121.5(7) . .
C21C C20C H20C 119.2 . .
C19C C20C H20C 119.2 . .
C20C C21C C16C 121.4(7) . .
C20C C21C H21C 119.3 . .
C16C C21C H21C 119.3 . .
O1C C22C O4C 117.2(8) . .
O1C C22C C19C 121.2(8) . .
O4C C22C C19C 121.5(8) . .
O1C C22C Zr2C 57.7(4) . .
O4C C22C Zr2C 59.7(4) . .
C19C C22C Zr2C 178.1(7) . .
N6C C23C C24C 123.2(7) . .
N6C C23C H23C 118.4 . .
C24C C23C H23C 118.4 . .
C25C C24C C23C 119.2(7) . .
C25C C24C H24C 120.4 . .
C23C C24C H24C 120.4 . .
C24C C25C C26C 118.9(8) . .
C24C C25C H25C 120.6 . .
C26C C25C H25C 120.6 . .
C27C C26C C25C 120.1(7) . .
C27C C26C H26C 120.0 . .
C25C C26C H26C 120.0 . .
C26C C27C N6C 120.9(6) . .
C26C C27C C15C 124.6(6) . .
N6C C27C C15C 114.4(6) . .
N3C C28C C29C 121.4(6) . .
N3C C28C C42C 115.2(6) . .
C29C C28C C42C 123.3(6) . .
C30C C29C C28C 118.8(7) . .
C30C C29C H29C 120.6 . .
C28C C29C H29C 120.6 . .
C31C C30C C29C 119.2(8) . .
C31C C30C H30C 120.4 . .
C29C C30C H30C 120.4 . .
C32C C31C C30C 120.9(8) . .
C32C C31C H31C 119.6 . .
C30C C31C H31C 119.6 . .
C31C C32C N3C 122.3(7) . .
C31C C32C H32C 118.8 . .
N3C C32C H32C 118.8 . .
N5C C33C C34C 121.9(7) . .
N5C C33C H33C 119.0 . .
C34C C33C H33C 119.0 . .
C35C C34C C33C 119.9(7) . .
C35C C34C H34C 120.1 . .
C33C C34C H34C 120.1 . .
C34C C35C C36C 119.8(7) . .
C34C C35C H35C 120.1 . .
C36C C35C H35C 120.1 . .
C37C C36C C35C 118.3(7) . .
C37C C36C H36C 120.8 . .
C35C C36C H36C 120.8 . .
C36C C37C N5C 122.5(6) . .
C36C C37C C38C 124.0(6) . .
N5C C37C C38C 113.5(6) . .
N4C C38C C39C 119.3(6) . .
N4C C38C C37C 113.7(6) . .
C39C C38C C37C 126.8(6) . .
C38C C39C C40C 121.0(6) . .
C38C C39C H39C 119.5 . .
C40C C39C H39C 119.5 . .
C41C C40C C39C 116.8(6) . .
C41C C40C C43C 122.6(6) . .
C39C C40C C43C 120.6(6) . .
C42C C41C C40C 121.4(6) . .
C42C C41C H41C 119.3 . .
C40C C41C H41C 119.3 . .
N4C C42C C41C 120.5(6) . .
N4C C42C C28C 110.7(5) . .
C41C C42C C28C 128.7(6) . .
C44C C43C C48C 116.9(6) . .
C44C C43C C40C 122.1(6) . .
C48C C43C C40C 120.9(6) . .
C45C C44C C43C 122.5(6) . .
C45C C44C H44C 118.7 . .
C43C C44C H44C 118.7 . .
C44C C45C C46C 120.0(7) . .
C44C C45C H45C 120.0 . .
C46C C45C H45C 120.0 . .
C47C C46C C45C 119.3(6) . .
C47C C46C C49C 120.4(7) . .
C45C C46C C49C 120.2(7) . .
C46C C47C C48C 120.9(7) . .
C46C C47C H47C 119.5 . .
C48C C47C H47C 119.5 . .
C47C C48C C43C 120.3(6) . .
C47C C48C H48C 119.8 . .
C43C C48C H48C 119.8 . .
O3B C49C O4B 119.9(7) . .
O3B C49C C46C 119.1(7) . .
O4B C49C C46C 121.0(7) . .
O3B C49C Zr2B 59.1(4) . .
O4B C49C Zr2B 60.8(4) . .
C46C C49C Zr2B 178.2(7) . .
O6C C50C O50C 136(2) . .
O6C C50C H50C 111.8 . .
O50C C50C H50C 111.8 . .
O7C C51C O51C 131.2(12) . .
O7C C51C H51C 114.4 . .
O51C C51C H51C 114.4 . .
O8C C52C O52C 135.7(19) . .
O8C C52C H52C 112.2 . .
O52C C52C H52C 112.2 . .
O5C C53C O53C 174.9(19) . .
O5C C53C H53C 92.6 . .
O53C C53C H53C 92.6 . .
O1B C1D O2B 117.2(8) . .
O1B C1D C2D 122.8(8) . .
O2B C1D C2D 120.0(9) . .
O1B C1D Zr2B 58.9(4) . .
O2B C1D Zr2B 58.3(4) . .
C2D C1D Zr2B 178.2(8) . .
C7D C2D C3D 118.3(7) . .
C7D C2D C1D 121.9(8) . .
C3D C2D C1D 119.8(8) . .
C2D C3D C4D 122.0(7) . .
C2D C3D H3D 119.0 . .
C4D C3D H3D 119.0 . .
C3D C4D C5D 119.9(7) . .
C3D C4D H4D 120.0 . .
C5D C4D H4D 120.0 . .
C6D C5D C4D 118.0(7) . .
C6D C5D C20D 121.7(7) . .
C4D C5D C20D 120.2(7) . .
C5D C6D C7D 120.2(7) . .
C5D C6D H6D 119.9 . .
C7D C6D H6D 119.9 . .
C2D C7D C6D 121.5(7) . .
C2D C7D H7D 119.2 . .
C6D C7D H7D 119.2 . .
C9D C8D N6D 119.8(6) . .
C9D C8D C22D 125.4(6) . .
N6D C8D C22D 114.8(6) . .
C8D C9D C10D 121.1(7) . .
C8D C9D H9D 119.5 . .
C10D C9D H9D 119.5 . .
C11D C10D C9D 118.0(7) . .
C11D C10D H10D 121.0 . .
C9D C10D H10D 121.0 . .
C12D C11D C10D 120.0(7) . .
C12D C11D H11D 120.0 . .
C10D C11D H11D 120.0 . .
N6D C12D C11D 122.8(6) . .
N6D C12D H12D 118.6 . .
C11D C12D H12D 118.6 . .
N5D C13D C14D 122.8(7) . .
N5D C13D H13D 118.6 . .
C14D C13D H13D 118.6 . .
C15D C14D C13D 118.9(7) . .
C15D C14D H14D 120.6 . .
C13D C14D H14D 120.6 . .
C14D C15D C16D 118.0(8) . .
C14D C15D H15D 121.0 . .
C16D C15D H15D 121.0 . .
C17D C16D C15D 120.4(7) . .
C17D C16D H16D 119.8 . .
C15D C16D H16D 119.8 . .
C16D C17D N5D 122.4(6) . .
C16D C17D C18D 122.8(7) . .
N5D C17D C18D 114.8(6) . .
N4D C18D C19D 121.2(6) . .
N4D C18D C17D 112.1(6) . .
C19D C18D C17D 126.7(7) . .
C20D C19D C18D 118.6(6) . .
C20D C19D H19D 120.7 . .
C18D C19D H19D 120.7 . .
C21D C20D C19D 119.1(6) . .
C21D C20D C5D 122.5(7) . .
C19D C20D C5D 118.4(6) . .
C20D C21D C22D 120.4(6) . .
C20D C21D H21D 119.8 . .
C22D C21D H21D 119.8 . .
N4D C22D C21D 119.9(6) . .
N4D C22D C8D 112.7(6) . .
C21D C22D C8D 127.3(7) . .
C24D C23D N1D 122.7(6) . .
C24D C23D C37D 123.6(6) . .
N1D C23D C37D 113.6(6) . .
C23D C24D C25D 119.6(7) . .
C23D C24D H24D 120.2 . .
C25D C24D H24D 120.2 . .
C26D C25D C24D 118.5(8) . .
C26D C25D H25D 120.7 . .
C24D C25D H25D 120.7 . .
C25D C26D C27D 119.9(8) . .
C25D C26D H26D 120.0 . .
C27D C26D H26D 120.0 . .
N1D C27D C26D 122.7(7) . .
N1D C27D H27D 118.7 . .
C26D C27D H27D 118.7 . .
N3D C28D C29D 122.8(7) . .
N3D C28D H28D 118.6 . .
C29D C28D H28D 118.6 . .
C28D C29D C30D 119.4(7) . .
C28D C29D H29D 120.3 . .
C30D C29D H29D 120.3 . .
C31D C30D C29D 118.9(7) . .
C31D C30D H30D 120.6 . .
C29D C30D H30D 120.6 . .
C30D C31D C32D 120.5(7) . .
C30D C31D H31D 119.7 . .
C32D C31D H31D 119.7 . .
N3D C32D C31D 120.0(6) . .
N3D C32D C33D 114.0(6) . .
C31D C32D C33D 126.0(6) . .
N2D C33D C34D 121.2(6) . .
N2D C33D C32D 113.3(6) . .
C34D C33D C32D 125.5(6) . .
C33D C34D C35D 118.6(6) . .
C33D C34D H34D 120.7 . .
C35D C34D H34D 120.7 . .
C36D C35D C34D 118.3(6) . .
C36D C35D C38D 122.1(6) . .
C34D C35D C38D 119.6(6) . .
C35D C36D C37D 121.4(6) . .
C35D C36D H36D 119.3 . .
C37D C36D H36D 119.3 . .
N2D C37D C36D 118.7(6) . .
N2D C37D C23D 113.2(6) . .
C36D C37D C23D 128.1(6) . .
C43D C38D C39D 118.6(6) . .
C43D C38D C35D 118.9(6) . .
C39D C38D C35D 122.5(6) . .
C40D C39D C38D 119.0(7) . .
C40D C39D H39D 120.5 . .
C38D C39D H39D 120.5 . .
C39D C40D C41D 121.8(7) . .
C39D C40D H40D 119.1 . .
C41D C40D H40D 119.1 . .
C42D C41D C40D 118.6(6) . .
C42D C41D C44D 119.2(7) . .
C40D C41D C44D 122.1(7) . .
C41D C42D C43D 121.2(7) . .
C41D C42D H42D 119.4 . .
C43D C42D H42D 119.4 . .
C42D C43D C38D 120.8(7) . .
C42D C43D H43D 119.6 . .
C38D C43D H43D 119.6 . .
O2C C44D O3C 121.0(7) . .
O2C C44D C41D 118.7(8) . .
O3C C44D C41D 120.3(8) . .
O2C C44D Zr2C 59.6(4) . 1_655
O3C C44D Zr2C 61.4(4) . 1_655
C41D C44D Zr2C 177.7(6) . 1_655
O5B C45D O45D 137.0(17) . .
O5B C45D H45D 111.5 . .
O45D C45D H45D 111.5 . .
O7B C46D O46D 126.9(16) . .
O7B C46D H46D 116.5 . .
O46D C46D H46D 116.5 . .
O6B C47D O47D 162.0(17) . .
O6B C47D H47D 99.0 . .
O47D C47D H47D 99.0 . .
O8B C48D O48D 130.0(13) . .
O8B C48D H48D 115.0 . .
O48D C48D H48D 115.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ru1A N1A 1.993(5) 2_656
Ru1A N1A 1.993(5) .
Ru1A N2A 2.061(6) 2_656
Ru1A N2A 2.061(6) .
Ru1A N3A 2.086(5) .
Ru1A N3A 2.086(5) 2_656
Ru1B N1B 1.985(5) 2_556
Ru1B N1B 1.985(5) .
Ru1B N2B 2.055(5) .
Ru1B N2B 2.055(5) 2_556
Ru1B N3B 2.066(6) 2_556
Ru1B N3B 2.066(6) .
Zr1A O5A 2.039(6) .
Zr1A O6A 2.069(6) .
Zr1A O8A 2.068(5) .
Zr1A O7A 2.076(5) .
Zr1A O2A 2.265(4) .
Zr1A O4A 2.303(4) .
Zr1A O3A 2.323(4) .
Zr1A O1A 2.369(4) .
Zr1A C1B 2.696(7) .
Zr1A C1A 2.698(6) .
O1A C1A 1.273(7) .
O2A C1A 1.263(7) .
O3A C1B 1.253(8) .
O4A C1B 1.274(7) .
O5A C23A 0.885(10) .
O6A C24A 1.196(10) .
O7A C25A 1.131(12) .
O8A C26A 1.129(10) .
O23A C23A 1.259(10) .
O24A C24A 1.222(10) .
O25A C25A 1.204(11) .
O26A C26A 1.185(9) .
N1A C8A 1.358(8) .
N1A C12A 1.360(8) .
N2A C18A 1.369(9) .
N2A C22A 1.375(8) .
N3A C17A 1.333(9) .
N3A C13A 1.390(8) .
N1B C10B 1.349(7) .
N1B C11B 1.363(7) .
N2B C16B 1.342(8) .
N2B C17B 1.393(8) .
N3B C18B 1.348(9) .
N3B C22B 1.358(8) .
C1A C4A 1.485(8) .
C2A C3A 1.402(8) .
C2A C7A 1.428(8) .
C2A H2A 0.9300 .
C3A C4A 1.378(8) .
C3A H3A 0.9300 .
C4A C5A 1.384(8) .
C5A C6A 1.375(8) .
C5A H5A 0.9300 .
C6A C7A 1.405(8) .
C6A H6A 0.9300 .
C7A C10A 1.481(9) .
C8A C9A 1.390(8) .
C8A C22A 1.485(9) .
C9A C10A 1.399(8) .
C9A H9A 0.9300 .
C10A C11A 1.359(8) .
C11A C12A 1.378(8) .
C11A H11A 0.9300 .
C12A C13A 1.472(9) .
C13A C14A 1.368(9) .
C14A C15A 1.357(10) .
C14A H14A 0.9300 .
C15A C16A 1.349(11) .
C15A H15A 0.9300 .
C16A C17A 1.355(11) .
C16A H16A 0.9300 .
C17A H17A 0.9300 .
C18A C19A 1.365(10) .
C18A H18A 0.9300 .
C19A C20A 1.390(11) .
C19A H19A 0.9300 .
C20A C21A 1.390(10) .
C20A H20A 0.9300 .
C21A C22A 1.380(9) .
C21A H21A 0.9300 .
C1B C2B 1.475(9) .
C2B C7B 1.377(8) .
C2B C3B 1.378(8) .
C3B C4B 1.376(9) .
C3B H3B 0.9300 .
C4B C5B 1.394(8) .
C4B H4B 0.9300 .
C5B C6B 1.393(8) .
C5B C8B 1.490(8) .
C6B C7B 1.366(8) .
C6B H6B 0.9300 .
C7B H7B 0.9300 .
C8B C9B 1.390(8) .
C8B C12B 1.399(9) .
C9B C10B 1.374(8) .
C9B H9B 0.9300 .
C10B C17B 1.469(9) .
C11B C12B 1.389(8) .
C11B C22B 1.449(9) .
C12B H12B 0.9300 .
C13B C17B 1.358(9) .
C13B C14B 1.383(10) .
C13B H13B 0.9300 .
C14B C15B 1.344(11) .
C14B H14B 0.9300 .
C15B C16B 1.374(10) .
C15B H15B 0.9300 .
C16B H16B 0.9300 .
C18B C19B 1.376(11) .
C18B H18B 0.9300 .
C19B C20B 1.384(12) .
C19B H19B 0.9300 .
C20B C21B 1.412(12) .
C20B H20B 0.9300 .
C21B C22B 1.353(9) .
C21B H21B 0.9300 .
C23A H23A 0.9300 .
C24A H24A 0.9300 .
C25A H25A 0.9300 .
C26A H26A 0.9300 .
Ru2A N4C 1.964(5) .
Ru2A N1C 1.972(5) .
Ru2A N3C 2.026(5) .
Ru2A N2C 2.051(5) .
Ru2A N5C 2.063(5) .
Ru2A N6C 2.071(5) .
Ru2B N4D 1.972(5) .
Ru2B N2D 1.980(5) .
Ru2B N1D 2.039(5) .
Ru2B N5D 2.047(5) .
Ru2B N3D 2.051(5) .
Ru2B N6D 2.070(5) .
Zr2B O5B 2.049(8) .
Zr2B O8B 2.072(7) .
Zr2B O7B 2.074(6) .
Zr2B O6B 2.086(7) .
Zr2B O3B 2.270(5) .
Zr2B O2B 2.284(5) .
Zr2B O1B 2.301(5) .
Zr2B O4B 2.307(5) .
Zr2B C49C 2.643(7) .
Zr2B C1D 2.680(8) .
Zr2C O8C 2.007(10) .
Zr2C O6C 2.038(9) .
Zr2C O7C 2.054(6) .
Zr2C O5C 2.072(7) .
Zr2C O2C 2.276(5) 1_455
Zr2C O1C 2.283(5) .
Zr2C O3C 2.315(5) 1_455
Zr2C O4C 2.324(5) .
Zr2C C44D 2.637(7) 1_455
Zr2C C22C 2.691(8) .
O1B C1D 1.211(9) .
O2B C1D 1.274(9) .
O3B C49C 1.253(8) .
O4B C49C 1.258(8) .
O5B C45D 1.082(16) .
O6B C47D 1.084(13) .
O7B C46D 1.173(11) .
O8B C48D 1.147(11) .
O45D C45D 1.224(14) .
O46D C46D 1.229(12) .
O47D C47D 1.139(13) .
O48D C48D 1.236(10) .
O1C C22C 1.248(9) .
O2C C44D 1.267(9) .
O3C C44D 1.274(9) .
O4C C22C 1.267(8) .
O5C C53C 0.957(12) .
O6C C50C 1.176(15) .
O7C C51C 1.210(10) .
O8C C52C 1.054(16) .
N1C C15C 1.344(7) .
N1C C11C 1.354(7) .
N2C C6C 1.344(7) .
N2C C10C 1.384(7) .
N3C C32C 1.358(8) .
N3C C28C 1.373(7) .
N4C C42C 1.358(7) .
N4C C38C 1.364(7) .
N5C C33C 1.334(7) .
N5C C37C 1.380(7) .
N6C C23C 1.348(7) .
N6C C27C 1.372(8) .
N1D C27D 1.357(8) .
N1D C23D 1.369(7) .
N2D C33D 1.327(7) .
N2D C37D 1.345(7) .
N3D C28D 1.346(8) .
N3D C32D 1.383(7) .
N4D C18D 1.330(8) .
N4D C22D 1.358(7) .
N5D C17D 1.356(8) .
N5D C13D 1.358(8) .
N6D C12D 1.330(8) .
N6D C8D 1.387(7) .
C6C C7C 1.378(8) .
C6C H6C 0.9300 .
C7C C8C 1.378(9) .
C7C H7C 0.9300 .
C8C C9C 1.403(9) .
C8C H8C 0.9300 .
C9C C10C 1.346(8) .
C9C H9C 0.9300 .
C10C C11C 1.475(9) .
C11C C12C 1.359(8) .
C12C C13C 1.393(9) .
C12C H12C 0.9300 .
C13C C14C 1.394(8) .
C13C C16C 1.482(9) .
C14C C15C 1.386(8) .
C14C H14C 0.9300 .
C15C C27C 1.478(8) .
C16C C21C 1.376(9) .
C16C C17C 1.405(9) .
C17C C18C 1.371(9) .
C17C H17C 0.9300 .
C18C C19C 1.358(9) .
C18C H18C 0.9300 .
C19C C20C 1.385(9) .
C19C C22C 1.460(10) .
C20C C21C 1.355(10) .
C20C H20C 0.9300 .
C21C H21C 0.9300 .
C23C C24C 1.357(9) .
C23C H23C 0.9300 .
C24C C25C 1.346(11) .
C24C H24C 0.9300 .
C25C C26C 1.409(10) .
C25C H25C 0.9300 .
C26C C27C 1.339(9) .
C26C H26C 0.9300 .
C28C C29C 1.389(8) .
C28C C42C 1.467(8) .
C29C C30C 1.372(9) .
C29C H29C 0.9300 .
C30C C31C 1.361(10) .
C30C H30C 0.9300 .
C31C C32C 1.341(9) .
C31C H31C 0.9300 .
C32C H32C 0.9300 .
C33C C34C 1.360(9) .
C33C H33C 0.9300 .
C34C C35C 1.352(10) .
C34C H34C 0.9300 .
C35C C36C 1.384(9) .
C35C H35C 0.9300 .
C36C C37C 1.340(8) .
C36C H36C 0.9300 .
C37C C38C 1.468(8) .
C38C C39C 1.387(8) .
C39C C40C 1.419(8) .
C39C H39C 0.9300 .
C40C C41C 1.383(8) .
C40C C43C 1.493(8) .
C41C C42C 1.374(8) .
C41C H41C 0.9300 .
C43C C44C 1.385(8) .
C43C C48C 1.397(8) .
C44C C45C 1.359(8) .
C44C H44C 0.9300 .
C45C C46C 1.377(9) .
C45C H45C 0.9300 .
C46C C47C 1.364(8) .
C46C C49C 1.501(9) .
C47C C48C 1.386(8) .
C47C H47C 0.9300 .
C48C H48C 0.9300 .
C50C O50C 1.216(12) .
C50C H50C 0.9300 .
C51C O51C 1.222(10) .
C51C H51C 0.9300 .
C52C O52C 1.288(14) .
C52C H52C 0.9300 .
C53C O53C 1.188(12) .
C53C H53C 0.9300 .
C1D C2D 1.469(10) .
C2D C7D 1.353(10) .
C2D C3D 1.372(10) .
C3D C4D 1.381(9) .
C3D H3D 0.9300 .
C4D C5D 1.402(9) .
C4D H4D 0.9300 .
C5D C6D 1.380(9) .
C5D C20D 1.479(9) .
C6D C7D 1.406(9) .
C6D H6D 0.9300 .
C7D H7D 0.9300 .
C8D C9D 1.348(8) .
C8D C22D 1.468(9) .
C9D C10D 1.388(10) .
C9D H9D 0.9300 .
C10D C11D 1.355(10) .
C10D H10D 0.9300 .
C11D C12D 1.355(9) .
C11D H11D 0.9300 .
C12D H12D 0.9300 .
C13D C14D 1.386(9) .
C13D H13D 0.9300 .
C14D C15D 1.375(11) .
C14D H14D 0.9300 .
C15D C16D 1.409(10) .
C15D H15D 0.9300 .
C16D C17D 1.346(9) .
C16D H16D 0.9300 .
C17D C18D 1.491(9) .
C18D C19D 1.397(8) .
C19D C20D 1.390(8) .
C19D H19D 0.9300 .
C20D C21D 1.374(9) .
C21D C22D 1.380(8) .
C21D H21D 0.9300 .
C23D C24D 1.363(8) .
C23D C37D 1.472(8) .
C24D C25D 1.400(9) .
C24D H24D 0.9300 .
C25D C26D 1.353(10) .
C25D H25D 0.9300 .
C26D C27D 1.388(9) .
C26D H26D 0.9300 .
C27D H27D 0.9300 .
C28D C29D 1.367(9) .
C28D H28D 0.9300 .
C29D C30D 1.380(10) .
C29D H29D 0.9300 .
C30D C31D 1.376(9) .
C30D H30D 0.9300 .
C31D C32D 1.383(8) .
C31D H31D 0.9300 .
C32D C33D 1.484(9) .
C33D C34D 1.391(8) .
C34D C35D 1.406(8) .
C34D H34D 0.9300 .
C35D C36D 1.363(8) .
C35D C38D 1.502(8) .
C36D C37D 1.397(8) .
C36D H36D 0.9300 .
C38D C43D 1.379(8) .
C38D C39D 1.416(8) .
C39D C40D 1.368(8) .
C39D H39D 0.9300 .
C40D C41D 1.390(9) .
C40D H40D 0.9300 .
C41D C42D 1.363(9) .
C41D C44D 1.510(9) .
C42D C43D 1.376(9) .
C42D H42D 0.9300 .
C43D H43D 0.9300 .
C45D H45D 0.9300 .
C46D H46D 0.9300 .
C47D H47D 0.9300 .
C48D H48D 0.9300 .
