#------------------------------------------------------------------------------
#$Date: 2016-03-26 21:17:49 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180472 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/41/7214101.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_7214101
loop_
_publ_author_name
'Malaestean, Iurie L.'
'Alıcı, Meliha Kutluca'
'Besson, Claire'
'Ellern, Arkady'
'Kögerler, Paul'
_publ_section_title
;
 Solid-state coexistence of {Zr12} and {Zr6} zirconium oxocarboxylate
 clusters
;
_journal_issue                   1
_journal_name_full               CrystEngComm
_journal_page_first              43
_journal_paper_doi               10.1039/c3ce41829d
_journal_volume                  16
_journal_year                    2014
_chemical_formula_sum            'C174 H287 Co8 N21 O119 Zr18'
_chemical_formula_weight         6690.63
_chemical_name_systematic
; 
 ? 
;
_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-2013
_cell_angle_alpha                90
_cell_angle_beta                 123.6880(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   36.819(4)
_cell_length_b                   31.046(3)
_cell_length_c                   28.384(5)
_cell_measurement_reflns_used    9853
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.08
_cell_measurement_theta_min      2.35
_cell_volume                     26997(6)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.868
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0440
_diffrn_reflns_av_unetI/netI     0.0367
_diffrn_reflns_Laue_measured_fraction_full 0.868
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            97371
_diffrn_reflns_point_group_measured_fraction_full 0.868
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         23.999
_diffrn_reflns_theta_min         0.934
_exptl_absorpt_coefficient_mu    1.230
_exptl_absorpt_correction_T_max  0.74
_exptl_absorpt_correction_T_min  0.49
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.646
_exptl_crystal_description       block
_exptl_crystal_F_000             13464
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.140
_refine_diff_density_max         2.660
_refine_diff_density_min         -2.615
_refine_diff_density_rms         0.189
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1568
_refine_ls_number_reflns         21198
_refine_ls_number_restraints     735
_refine_ls_restrained_S_all      1.093
_refine_ls_R_factor_all          0.1198
_refine_ls_R_factor_gt           0.0752
_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)+(0.1020P)²+1060.0345P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1916
_refine_ls_wR_factor_ref         0.2613
_reflns_Friedel_coverage         0.000
_reflns_number_gt                14830
_reflns_number_total             21198
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c3ce41829d.txt
_cod_data_source_block           Kut005
_cod_original_cell_volume        26996(6)
_cod_database_code               7214101
#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   0.757
_shelx_estimated_absorpt_t_max   0.847
_shelxl_version_number           2013-3
#END Tags that were not found in dictionaries
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.78683(5) 0.29552(7) 0.41734(7) 0.0512(5) Uani 1 1 d . . . . .
Co2 Co 0.38124(6) 0.13170(6) 0.58016(7) 0.0536(5) Uani 1 1 d . . . . .
Co3 Co 0.57926(8) 0.04119(7) 0.74374(9) 0.0664(6) Uani 1 1 d . . . . .
Co4 Co 0.55952(5) 0.25558(5) 0.72870(7) 0.0421(4) Uani 1 1 d . . . . .
Zr1 Zr 0.60956(3) 0.37981(4) 0.20030(4) 0.0345(3) Uani 1 1 d . . . . .
Zr2 Zr 0.63378(3) 0.28141(3) 0.27235(4) 0.0304(3) Uani 1 1 d . . . . .
Zr3 Zr 0.66056(3) 0.37997(4) 0.34693(4) 0.0318(3) Uani 1 1 d . . . . .
Zr4 Zr 0.52445(3) 0.31406(3) 0.18111(4) 0.0266(2) Uani 1 1 d . . . . .
Zr5 Zr 0.57913(3) 0.31328(3) 0.33646(4) 0.0259(2) Uani 1 1 d . . . . .
Zr6 Zr 0.55175(3) 0.41598(3) 0.25867(4) 0.0305(3) Uani 1 1 d . . . . .
Zr7 Zr 0.47245(5) 0.08774(4) 0.67815(5) 0.0483(3) Uani 1 1 d . . . . .
Zr8 Zr 0.47229(4) 0.19867(4) 0.67812(4) 0.0375(3) Uani 1 1 d . . . . .
Zr9 Zr 0.56945(4) 0.14288(4) 0.75945(5) 0.0441(3) Uani 1 1 d . . . . .
N1 N 0.8507(4) 0.2716(5) 0.4731(5) 0.067(3) Uani 1 1 d . U . . .
N2 N 0.7638(3) 0.2682(4) 0.4678(4) 0.045(2) Uani 1 1 d . U . . .
N3 N 0.3328(4) 0.0946(4) 0.5060(5) 0.0666(19) Uani 1 1 d . U . . .
N4 N 0.5584(4) 0.3177(4) 0.6931(5) 0.0603(18) Uani 1 1 d . U . . .
N5 N 0.6414(7) 0.0155(7) 0.7628(9) 0.122(3) Uani 1 1 d . U . . .
C1 C 0.6308(6) 0.4747(5) 0.3538(8) 0.070(3) Uani 1 1 d . U . . .
C2 C 0.6473(6) 0.5208(5) 0.3715(8) 0.088(3) Uani 1 1 d . U . . .
H2A H 0.6785 0.5207 0.4032 0.106 Uiso 1 1 calc R U . . .
H2B H 0.6304 0.5358 0.3842 0.106 Uiso 1 1 calc R U . . .
C3 C 0.6416(6) 0.5445(6) 0.3189(8) 0.089(3) Uani 1 1 d . U . . .
H3A H 0.6514 0.5744 0.3290 0.133 Uiso 1 1 calc R U . . .
H3B H 0.6107 0.5441 0.2876 0.133 Uiso 1 1 calc R U . . .
H3C H 0.6590 0.5299 0.3073 0.133 Uiso 1 1 calc R U . . .
C4 C 0.6618(4) 0.3455(5) 0.4564(5) 0.047(2) Uani 1 1 d . U . . .
C5 C 0.6840(5) 0.3460(5) 0.5200(5) 0.062(2) Uani 1 1 d . U . . .
H5A H 0.6809 0.3172 0.5324 0.074 Uiso 1 1 calc R U . . .
H5B H 0.6689 0.3670 0.5297 0.074 Uiso 1 1 calc R U . . .
C6 C 0.7326(5) 0.3576(5) 0.5524(6) 0.063(2) Uani 1 1 d . U . . .
H6A H 0.7451 0.3569 0.5932 0.095 Uiso 1 1 calc R U . . .
H6B H 0.7358 0.3866 0.5415 0.095 Uiso 1 1 calc R U . . .
H6C H 0.7478 0.3368 0.5433 0.095 Uiso 1 1 calc R U . . .
C7 C 0.7648(4) 0.3733(5) 0.4407(6) 0.055(3) Uani 1 1 d . U . . .
C8 C 0.7654(5) 0.4182(5) 0.4622(7) 0.072(3) Uani 1 1 d . U . . .
H8A H 0.7545 0.4387 0.4304 0.087 Uiso 1 1 calc R U . . .
H8B H 0.7448 0.4190 0.4743 0.087 Uiso 1 1 calc R U . . .
C9 C 0.8088(5) 0.4333(5) 0.5101(7) 0.074(3) Uani 1 1 d . U . . .
H9A H 0.8060 0.4624 0.5212 0.110 Uiso 1 1 calc R U . . .
H9B H 0.8293 0.4338 0.4983 0.110 Uiso 1 1 calc R U . . .
H9C H 0.8197 0.4137 0.5423 0.110 Uiso 1 1 calc R U . . .
C10 C 0.7291(5) 0.2357(5) 0.3348(6) 0.058(3) Uani 1 1 d . U . . .
C11 C 0.7118(5) 0.1966(5) 0.2981(7) 0.072(3) Uani 1 1 d . U . . .
H11A H 0.6897 0.2057 0.2588 0.087 Uiso 1 1 calc R U . . .
H11B H 0.6968 0.1783 0.3109 0.087 Uiso 1 1 calc R U . . .
C12 C 0.7463(5) 0.1693(6) 0.2978(7) 0.073(3) Uani 1 1 d . U . . .
H12A H 0.7323 0.1442 0.2731 0.110 Uiso 1 1 calc R U . . .
H12B H 0.7681 0.1595 0.3364 0.110 Uiso 1 1 calc R U . . .
H12C H 0.7607 0.1866 0.2837 0.110 Uiso 1 1 calc R U . . .
C13 C 0.6240(5) 0.2198(5) 0.3577(6) 0.055(3) Uani 1 1 d . U . . .
C14 C 0.6279(6) 0.1751(5) 0.3817(7) 0.073(3) Uani 1 1 d . U . . .
H14A H 0.6533 0.1745 0.4215 0.088 Uiso 1 1 calc R U . . .
H14B H 0.6015 0.1692 0.3818 0.088 Uiso 1 1 calc R U . . .
C15 C 0.6329(6) 0.1410(5) 0.3508(7) 0.075(3) Uani 1 1 d . U . . .
H15A H 0.6353 0.1133 0.3687 0.112 Uiso 1 1 calc R U . . .
H15B H 0.6593 0.1462 0.3511 0.112 Uiso 1 1 calc R U . . .
H15C H 0.6074 0.1407 0.3116 0.112 Uiso 1 1 calc R U . . .
C16 C 0.5616(4) 0.2234(4) 0.1687(6) 0.050(3) Uani 1 1 d . U . . .
C17 C 0.5534(5) 0.1816(5) 0.1383(6) 0.064(2) Uani 1 1 d . U . . .
H17A H 0.5574 0.1579 0.1641 0.077 Uiso 1 1 calc R U . . .
H17B H 0.5756 0.1779 0.1293 0.077 Uiso 1 1 calc R U . . .
C18 C 0.5089(5) 0.1774(5) 0.0845(6) 0.065(3) Uani 1 1 d . U . . .
H18A H 0.5062 0.1492 0.0673 0.098 Uiso 1 1 calc R U . . .
H18B H 0.5048 0.2002 0.0580 0.098 Uiso 1 1 calc R U . . .
H18C H 0.4865 0.1801 0.0929 0.098 Uiso 1 1 calc R U . . .
C19 C 0.5301(6) 0.3477(6) 0.0777(6) 0.070(3) Uani 1 1 d . U . . .
C20 C 0.5082(6) 0.3509(6) 0.0141(7) 0.084(3) Uani 1 1 d . U . . .
H20A H 0.5116 0.3231 -0.0001 0.101 Uiso 1 1 calc R U . . .
H20B H 0.4766 0.3560 -0.0041 0.101 Uiso 1 1 calc R U . . .
C21 C 0.5263(6) 0.3857(6) -0.0026(7) 0.085(3) Uani 1 1 d . U . . .
H21A H 0.5110 0.3862 -0.0439 0.128 Uiso 1 1 calc R U . . .
H21B H 0.5575 0.3805 0.0145 0.128 Uiso 1 1 calc R U . . .
H21C H 0.5225 0.4134 0.0107 0.128 Uiso 1 1 calc R U . . .
C22 C 0.6974(5) 0.4326(5) 0.2815(7) 0.067(3) Uani 1 1 d . U . . .
C23 C 0.7322(6) 0.4610(6) 0.2866(8) 0.084(3) Uani 1 1 d . U . . .
H23A H 0.7186 0.4887 0.2675 0.101 Uiso 1 1 calc R U . . .
H23B H 0.7436 0.4474 0.2657 0.101 Uiso 1 1 calc R U . . .
C24 C 0.7705(6) 0.4709(6) 0.3458(7) 0.086(3) Uani 1 1 d . U . . .
H24A H 0.7911 0.4896 0.3440 0.129 Uiso 1 1 calc R U . . .
H24B H 0.7851 0.4439 0.3651 0.129 Uiso 1 1 calc R U . . .
H24C H 0.7601 0.4855 0.3668 0.129 Uiso 1 1 calc R U . . .
C25 C 0.5664(7) 0.4731(6) 0.1745(9) 0.089(4) Uani 1 1 d . U . . .
C26 C 0.5586(8) 0.5172(6) 0.1456(9) 0.105(4) Uani 1 1 d . U . . .
H26A H 0.5855 0.5346 0.1668 0.126 Uiso 1 1 calc R U . . .
H26B H 0.5352 0.5327 0.1458 0.126 Uiso 1 1 calc R U . . .
C27 C 0.5451(8) 0.5112(6) 0.0830(9) 0.106(4) Uani 1 1 d . U . . .
H27A H 0.5402 0.5395 0.0651 0.159 Uiso 1 1 calc R U . . .
H27B H 0.5182 0.4942 0.0619 0.159 Uiso 1 1 calc R U . . .
H27C H 0.5685 0.4962 0.0829 0.159 Uiso 1 1 calc R U . . .
C28 C 0.6579(5) 0.3037(6) 0.1806(7) 0.066(3) Uani 1 1 d . U . . .
C29 C 0.6744(6) 0.2878(6) 0.1453(8) 0.077(3) Uani 1 1 d . U . . .
H29A H 0.6546 0.2984 0.1061 0.092 Uiso 1 1 calc R U . . .
H29B H 0.7036 0.3003 0.1605 0.092 Uiso 1 1 calc R U . . .
C30 C 0.6776(6) 0.2394(6) 0.1438(8) 0.078(3) Uani 1 1 d . U . . .
H30A H 0.6885 0.2317 0.1204 0.117 Uiso 1 1 calc R U . . .
H30B H 0.6486 0.2267 0.1276 0.117 Uiso 1 1 calc R U . . .
H30C H 0.6976 0.2285 0.1823 0.117 Uiso 1 1 calc R U . . .
C31 C 0.7820(7) 0.3362(11) 0.3192(10) 0.134(6) Uani 1 1 d . U . . .
C32 C 0.8027(7) 0.3388(10) 0.2900(10) 0.141(5) Uani 1 1 d . U . . .
H32A H 0.8300 0.3559 0.3117 0.169 Uiso 1 1 calc R U . . .
H32B H 0.7833 0.3522 0.2523 0.169 Uiso 1 1 calc R U . . .
C33 C 0.8144(7) 0.2836(10) 0.2831(10) 0.142(5) Uani 1 1 d . U . . .
H33A H 0.8292 0.2827 0.2631 0.213 Uiso 1 1 calc R U . . .
H33B H 0.7870 0.2674 0.2616 0.213 Uiso 1 1 calc R U . . .
H33C H 0.8333 0.2709 0.3208 0.213 Uiso 1 1 calc R U . . .
C34 C 0.8844(5) 0.2548(6) 0.5003(7) 0.072(3) Uani 1 1 d . U . . .
C35 C 0.9265(5) 0.2346(6) 0.5353(7) 0.072(3) Uani 1 1 d . U . . .
C36 C 0.7918(4) 0.2491(4) 0.5182(5) 0.046(2) Uani 1 1 d . U . . .
C37 C 0.7221(4) 0.2686(4) 0.4497(5) 0.046(2) Uani 1 1 d . U . . .
C38 C 0.4950(13) -0.0136(8) 0.6841(15) 0.145(6) Uani 1 1 d . U . . .
C39 C 0.4724(11) -0.0569(7) 0.6609(14) 0.158(6) Uani 1 1 d . U . . .
H39A H 0.4746 -0.0736 0.6921 0.189 Uiso 1 1 calc R U . . .
H39B H 0.4411 -0.0518 0.6320 0.189 Uiso 1 1 calc R U . . .
C40 C 0.4898(11) -0.0812(7) 0.6368(14) 0.159(6) Uani 1 1 d . U . . .
H40A H 0.4742 -0.1087 0.6233 0.238 Uiso 1 1 calc R U . . .
H40B H 0.5208 -0.0868 0.6652 0.238 Uiso 1 1 calc R U . . .
H40C H 0.4868 -0.0654 0.6049 0.238 Uiso 1 1 calc R U . . .
C41 C 0.6472(5) 0.2151(6) 0.8143(6) 0.061(3) Uani 1 1 d . U . . .
C42 C 0.6958(5) 0.2212(6) 0.8552(7) 0.077(3) Uani 1 1 d . U . . .
H42A H 0.7034 0.2151 0.8940 0.093 Uiso 1 1 calc R U . . .
H42B H 0.7110 0.1996 0.8464 0.093 Uiso 1 1 calc R U . . .
C43 C 0.7128(5) 0.2649(6) 0.8549(7) 0.078(3) Uani 1 1 d . U . . .
H43A H 0.7444 0.2658 0.8829 0.117 Uiso 1 1 calc R U . . .
H43B H 0.6985 0.2866 0.8645 0.117 Uiso 1 1 calc R U . . .
H43C H 0.7065 0.2709 0.8172 0.117 Uiso 1 1 calc R U . . .
C44 C 0.5734(6) 0.1895(6) 0.6627(7) 0.079(3) Uani 1 1 d . U . . .
C45 C 0.5715(7) 0.1746(6) 0.6113(7) 0.085(3) Uani 1 1 d . U . . .
H45A H 0.5970 0.1558 0.6238 0.102 Uiso 1 1 calc R U . . .
H45B H 0.5450 0.1567 0.5884 0.102 Uiso 1 1 calc R U . . .
C46 C 0.5709(7) 0.2083(6) 0.5746(7) 0.086(3) Uani 1 1 d . U . . .
H46A H 0.5691 0.1950 0.5421 0.128 Uiso 1 1 calc R U . . .
H46B H 0.5976 0.2255 0.5960 0.128 Uiso 1 1 calc R U . . .
H46C H 0.5454 0.2270 0.5611 0.128 Uiso 1 1 calc R U . . .
C47 C 0.5264(8) 0.0625(8) 0.6222(8) 0.096(4) Uani 1 1 d . U . . .
C48 C 0.5201(7) 0.0591(8) 0.5638(8) 0.102(4) Uani 1 1 d . U . . .
H48A H 0.5446 0.0564 0.5612 0.122 Uiso 1 1 calc R U . . .
C49 C 0.4789(7) 0.0601(8) 0.5162(8) 0.103(4) Uani 1 1 d . U . . .
H49A H 0.4802 0.0575 0.4828 0.154 Uiso 1 1 calc R U . . .
H49B H 0.4649 0.0874 0.5146 0.154 Uiso 1 1 calc R U . . .
H49C H 0.4620 0.0360 0.5170 0.154 Uiso 1 1 calc R U . . .
C50 C 0.4359(6) 0.1757(6) 0.5476(7) 0.071(3) Uani 1 1 d . U . . .
C51 C 0.4411(7) 0.1891(6) 0.5003(7) 0.079(3) Uani 1 1 d . U . . .
H51A H 0.4668 0.1740 0.5055 0.094 Uiso 1 1 calc R U . . .
H51B H 0.4151 0.1793 0.4638 0.094 Uiso 1 1 calc R U . . .
C52 C 0.4466(6) 0.2363(6) 0.4966(7) 0.079(3) Uani 1 1 d . U . . .
H52A H 0.4495 0.2421 0.4649 0.119 Uiso 1 1 calc R U . . .
H52B H 0.4729 0.2462 0.5319 0.119 Uiso 1 1 calc R U . . .
H52C H 0.4211 0.2516 0.4906 0.119 Uiso 1 1 calc R U . . .
C53 C 0.3721(5) 0.2289(5) 0.5835(6) 0.063(3) Uani 1 1 d . U . . .
C54 C 0.3451(5) 0.2692(6) 0.5574(7) 0.080(3) Uani 1 1 d . U . . .
H54A H 0.3527 0.2956 0.5776 0.097 Uiso 1 1 calc R U . . .
C55 C 0.3059(5) 0.2652(6) 0.4984(7) 0.081(3) Uani 1 1 d . U . . .
H55A H 0.2910 0.2931 0.4859 0.122 Uiso 1 1 calc R U . . .
H55B H 0.2860 0.2437 0.4973 0.122 Uiso 1 1 calc R U . . .
H55C H 0.3149 0.2563 0.4733 0.122 Uiso 1 1 calc R U . . .
C56 C 0.3918(6) 0.0409(5) 0.5637(6) 0.067(3) Uani 1 1 d . U . . .
H56A H 0.3762 0.0203 0.5732 0.080 Uiso 1 1 calc R U . . .
H56B H 0.4151 0.0250 0.5636 0.080 Uiso 1 1 calc R U . . .
C57 C 0.3597(6) 0.0601(5) 0.5047(6) 0.068(2) Uani 1 1 d . U . . .
H57A H 0.3762 0.0717 0.4895 0.082 Uiso 1 1 calc R U . . .
H57B H 0.3403 0.0369 0.4789 0.082 Uiso 1 1 calc R U . . .
C58 C 0.2927(5) 0.1128(5) 0.5493(6) 0.069(3) Uani 1 1 d . U . . .
H58A H 0.2802 0.1392 0.5262 0.082 Uiso 1 1 calc R U . . .
H58B H 0.2722 0.1018 0.5587 0.082 Uiso 1 1 calc R U . . .
C59 C 0.3006(6) 0.0792(5) 0.5177(7) 0.070(2) Uani 1 1 d . U . . .
H59A H 0.3115 0.0525 0.5404 0.084 Uiso 1 1 calc R U . . .
H59B H 0.2728 0.0724 0.4815 0.084 Uiso 1 1 calc R U . . .
C60 C 0.3111(6) 0.1207(5) 0.4528(6) 0.075(3) Uani 1 1 d D U . . .
H60A H 0.3341 0.1351 0.4503 0.090 Uiso 1 1 calc R U . . .
H60B H 0.2935 0.1436 0.4553 0.090 Uiso 1 1 calc R U . . .
C61 C 0.2820(6) 0.0956(5) 0.3989(6) 0.088(3) Uani 1 1 d D U . . .
H61A H 0.2591 0.0806 0.4009 0.105 Uiso 1 1 calc R U . . .
H61B H 0.2994 0.0736 0.3946 0.105 Uiso 1 1 calc R U . . .
C62 C 0.2603(7) 0.1259(6) 0.3473(6) 0.102(4) Uani 1 1 d D U . . .
H62A H 0.2831 0.1409 0.3451 0.122 Uiso 1 1 calc R U . . .
H62B H 0.2428 0.1479 0.3513 0.122 Uiso 1 1 calc R U . . .
C63 C 0.2303(7) 0.0992(6) 0.2922(7) 0.102(4) Uani 1 1 d D U . . .
H63A H 0.2162 0.1186 0.2594 0.153 Uiso 1 1 calc R U . . .
H63B H 0.2080 0.0843 0.2946 0.153 Uiso 1 1 calc R U . . .
H63C H 0.2480 0.0780 0.2878 0.153 Uiso 1 1 calc R U . . .
C64 C 0.5863(5) 0.3361(5) 0.7915(6) 0.064(3) Uani 1 1 d . U . . .
H64A H 0.6171 0.3316 0.8043 0.076 Uiso 1 1 calc R U . . .
H64B H 0.5854 0.3578 0.8164 0.076 Uiso 1 1 calc R U . . .
C65 C 0.5596(5) 0.3509(5) 0.7306(6) 0.062(2) Uani 1 1 d . U . . .
H65A H 0.5295 0.3575 0.7194 0.075 Uiso 1 1 calc R U . . .
H65B H 0.5724 0.3777 0.7268 0.075 Uiso 1 1 calc R U . . .
C66 C 0.4803(5) 0.2972(4) 0.6410(6) 0.054(2) Uani 1 1 d . U . . .
H66A H 0.4703 0.3192 0.6565 0.065 Uiso 1 1 calc R U . . .
H66B H 0.4553 0.2895 0.6025 0.065 Uiso 1 1 calc R U . . .
C67 C 0.5164(5) 0.3156(5) 0.6372(6) 0.055(2) Uani 1 1 d . U . . .
H67A H 0.5201 0.2975 0.6114 0.066 Uiso 1 1 calc R U . . .
H67B H 0.5082 0.3449 0.6209 0.066 Uiso 1 1 calc R U . . .
C68 C 0.5959(5) 0.3214(5) 0.6870(7) 0.072(2) Uani 1 1 d D U . . .
H68A H 0.5961 0.2953 0.6669 0.086 Uiso 1 1 calc R U . . .
H68B H 0.6231 0.3207 0.7254 0.086 Uiso 1 1 calc R U . . .
C69 C 0.5980(6) 0.3599(6) 0.6568(8) 0.089(3) Uani 1 1 d D U . . .
H69A H 0.6046 0.3858 0.6805 0.106 Uiso 1 1 calc R U . . .
H69B H 0.5693 0.3642 0.6209 0.106 Uiso 1 1 calc R U . . .
C70 C 0.6335(6) 0.3542(6) 0.6441(9) 0.101(3) Uani 1 1 d D U . . .
H70A H 0.6613 0.3457 0.6792 0.121 Uiso 1 1 calc R U . . .
H70B H 0.6248 0.3309 0.6160 0.121 Uiso 1 1 calc R U . . .
C71 C 0.6406(6) 0.3961(6) 0.6209(9) 0.102(3) Uani 1 1 d D U . . .
H71A H 0.6626 0.3912 0.6124 0.153 Uiso 1 1 calc R U . . .
H71B H 0.6505 0.4189 0.6494 0.153 Uiso 1 1 calc R U . . .
H71C H 0.6130 0.4047 0.5863 0.153 Uiso 1 1 calc R U . . .
C72 C 0.6351(9) -0.0186(9) 0.8361(11) 0.130(4) Uani 1 1 d . U . . .
H72A H 0.6412 -0.0418 0.8613 0.156 Uiso 1 1 calc R U . . .
C73 C 0.6611(9) -0.0102(8) 0.8145(11) 0.127(3) Uani 1 1 d . U . . .
H73A H 0.6701 -0.0382 0.8073 0.153 Uiso 1 1 calc R U . . .
H73B H 0.6880 0.0047 0.8443 0.153 Uiso 1 1 calc R U . . .
C74 C 0.6550(8) 0.0927(8) 0.7819(10) 0.114(4) Uani 1 1 d . U . . .
H74A H 0.6782 0.0921 0.8228 0.136 Uiso 1 1 calc R U . . .
H74B H 0.6592 0.1193 0.7661 0.136 Uiso 1 1 calc R U . . .
C75 C 0.6610(9) 0.0565(8) 0.7557(11) 0.123(3) Uani 1 1 d . U . . .
H75A H 0.6913 0.0502 0.7886 0.147 Uiso 1 1 calc R U . A 1
C76A C 0.6526(16) 0.0015(14) 0.7225(18) 0.124(3) Uani 0.5 1 d D U P B 1
H76A H 0.6816 -0.0130 0.7467 0.149 Uiso 0.5 1 calc R U P B 1
C77A C 0.6220(15) -0.0340(13) 0.6870(19) 0.127(3) Uani 0.5 1 d D U P B 1
H77A H 0.5915 -0.0239 0.6682 0.153 Uiso 0.5 1 calc R U P B 1
H77B H 0.6261 -0.0587 0.7116 0.153 Uiso 0.5 1 calc R U P B 1
C78A C 0.6303(18) -0.0488(12) 0.6414(18) 0.129(3) Uani 0.5 1 d D U P B 1
H78A H 0.6615 -0.0451 0.6557 0.155 Uiso 0.5 1 calc R U P B 1
H78B H 0.6126 -0.0313 0.6067 0.155 Uiso 0.5 1 calc R U P B 1
C79A C 0.6170(18) -0.0974(12) 0.628(2) 0.129(3) Uani 0.5 1 d D U P B 1
H79A H 0.6206 -0.1070 0.5979 0.193 Uiso 0.5 1 calc R U P B 1
H79B H 0.5865 -0.1008 0.6154 0.193 Uiso 0.5 1 calc R U P B 1
H79C H 0.6357 -0.1147 0.6620 0.193 Uiso 0.5 1 calc R U P B 1
C76B C 0.6279(16) -0.0190(15) 0.716(2) 0.125(3) Uani 0.5 1 d D U P B 2
H76B H 0.6132 -0.0432 0.7216 0.151 Uiso 0.5 1 calc R U P B 2
H76C H 0.6067 -0.0061 0.6785 0.151 Uiso 0.5 1 calc R U P B 2
C77B C 0.6657(12) -0.0365(13) 0.7156(17) 0.127(3) Uani 0.5 1 d D U P B 2
H77C H 0.6904 -0.0420 0.7550 0.152 Uiso 0.5 1 calc R U P B 2
H77D H 0.6753 -0.0147 0.6992 0.152 Uiso 0.5 1 calc R U P B 2
C79B C 0.6538(15) -0.0787(12) 0.6810(16) 0.129(3) Uani 0.5 1 d D U P B 2
H79D H 0.6474 -0.1014 0.6999 0.155 Uiso 0.5 1 calc R U P B 2
H79E H 0.6790 -0.0883 0.6801 0.155 Uiso 0.5 1 calc R U P B 2
C78B C 0.6133(16) -0.0725(16) 0.6191(16) 0.129(3) Uani 0.5 1 d D U P B 2
H78C H 0.6066 -0.0997 0.5984 0.193 Uiso 0.5 1 calc R U P B 2
H78D H 0.6197 -0.0504 0.6001 0.193 Uiso 0.5 1 calc R U P B 2
H78E H 0.5881 -0.0634 0.6198 0.193 Uiso 0.5 1 calc R U P B 2
O1 O 0.4827(2) 0.4278(2) 0.2011(3) 0.0360(17) Uani 1 1 d . . . . .
O2 O 0.5406(2) 0.3407(2) 0.3647(3) 0.0320(16) Uani 1 1 d . . . . .
O3 O 0.5224(2) 0.2761(2) 0.3152(3) 0.0293(16) Uani 1 1 d . . . . .
O4 O 0.6107(2) 0.4022(2) 0.2692(3) 0.0341(17) Uani 1 1 d . . . . .
O5 O 0.5969(2) 0.3837(2) 0.3444(3) 0.0322(16) Uani 1 1 d . . . . .
O6 O 0.5888(2) 0.3204(2) 0.2076(3) 0.0331(17) Uani 1 1 d . . . . .
O7 O 0.5674(2) 0.2748(2) 0.2613(3) 0.0284(15) Uani 1 1 d . . . . .
O8 O 0.6346(2) 0.3183(2) 0.3339(3) 0.0318(16) Uani 1 1 d . . . . .
O9 O 0.5385(2) 0.3846(2) 0.1794(3) 0.0335(17) Uani 1 1 d . . . . .
O10 O 0.5364(2) 0.3477(2) 0.2565(3) 0.0251(15) Uani 1 1 d . . . . .
O11 O 0.6662(2) 0.3449(2) 0.2824(3) 0.0350(17) Uani 1 1 d . . . . .
O12 O 0.6594(3) 0.4451(3) 0.3762(3) 0.044(2) Uani 1 1 d . . . . .
O13 O 0.5908(3) 0.4695(3) 0.3168(3) 0.0431(19) Uani 1 1 d . . . . .
O14 O 0.6776(2) 0.3685(3) 0.4352(3) 0.043(2) Uani 1 1 d . . . . .
O15 O 0.6278(2) 0.3224(3) 0.4286(3) 0.0370(18) Uani 1 1 d . . . . .
O16 O 0.7284(2) 0.3580(3) 0.3985(3) 0.0411(19) Uani 1 1 d . . . . .
O17 O 0.7986(3) 0.3514(3) 0.4632(4) 0.059(2) Uani 1 1 d . . . . .
O18 O 0.7027(2) 0.2650(3) 0.3276(3) 0.0423(19) Uani 1 1 d . . . . .
O19 O 0.7687(3) 0.2392(3) 0.3725(4) 0.058(3) Uani 1 1 d . . . . .
O20 O 0.6064(2) 0.2483(3) 0.3710(3) 0.0379(18) Uani 1 1 d . . . . .
O21 O 0.6386(2) 0.2266(3) 0.3277(3) 0.0416(19) Uani 1 1 d . . . . .
O22 O 0.5995(3) 0.2281(3) 0.2126(3) 0.0420(19) Uani 1 1 d . . . . .
O23 O 0.5313(2) 0.2499(3) 0.1510(3) 0.0377(18) Uani 1 1 d . . . . .
O24 O 0.5122(2) 0.3249(3) 0.0959(3) 0.0396(18) Uani 1 1 d . . . . .
O25 O 0.5649(2) 0.3700(3) 0.1086(3) 0.0423(19) Uani 1 1 d . . . . .
O26 O 0.6988(3) 0.4244(3) 0.3255(3) 0.046(2) Uani 1 1 d . . . . .
O27 O 0.6677(3) 0.4198(3) 0.2312(3) 0.048(2) Uani 1 1 d . . . . .
O28 O 0.5861(3) 0.4450(3) 0.1664(4) 0.049(2) Uani 1 1 d . . . . .
O29 O 0.5512(3) 0.4697(3) 0.2057(4) 0.048(2) Uani 1 1 d . . . . .
O30 O 0.6455(3) 0.3430(3) 0.1729(3) 0.047(2) Uani 1 1 d . . . . .
O31 O 0.6574(3) 0.2781(3) 0.2144(3) 0.045(2) Uani 1 1 d . . . . .
O32 O 0.7429(4) 0.3416(5) 0.2910(5) 0.084(4) Uani 1 1 d . . . . .
O33 O 0.8040(4) 0.3231(5) 0.3695(5) 0.092(4) Uani 1 1 d . . . . .
O34 O 0.4318(3) 0.1431(3) 0.6667(3) 0.044(2) Uani 1 1 d . . . . .
O35 O 0.5071(3) 0.1436(2) 0.6849(3) 0.0392(18) Uani 1 1 d . . . . .
O36 O 0.4628(3) 0.0824(3) 0.7449(3) 0.046(2) Uani 1 1 d . . . . .
O37 O 0.4622(2) 0.2036(2) 0.7447(3) 0.0370(18) Uani 1 1 d . . . . .
O38 O 0.4721(4) 0.0162(3) 0.6832(4) 0.065(3) Uani 1 1 d . . . . .
O39 O 0.5353(5) -0.0100(4) 0.7049(5) 0.089(4) Uani 1 1 d . . . . .
O40 O 0.6255(3) 0.2456(3) 0.7830(4) 0.055(2) Uani 1 1 d . . . . .
O41 O 0.6315(3) 0.1793(3) 0.8159(4) 0.052(2) Uani 1 1 d . . . . .
O42 O 0.5867(3) 0.1634(3) 0.7018(4) 0.055(2) Uani 1 1 d . . . . .
O43 O 0.5596(3) 0.2270(3) 0.6619(4) 0.055(2) Uani 1 1 d . . . . .
O44 O 0.4925(4) 0.0679(3) 0.6224(4) 0.066(3) Uani 1 1 d . . . . .
O45 O 0.5635(4) 0.0585(4) 0.6645(5) 0.076(3) Uani 1 1 d . . . . .
O46 O 0.4549(3) 0.1984(3) 0.5916(3) 0.048(2) Uani 1 1 d . . . . .
O47 O 0.4126(4) 0.1440(3) 0.5393(4) 0.063(3) Uani 1 1 d . . . . .
O48 O 0.4085(3) 0.2341(3) 0.6301(3) 0.044(2) Uani 1 1 d . . . . .
O49 O 0.3569(3) 0.1939(3) 0.5586(4) 0.058(2) Uani 1 1 d . . . . .
O50 O 0.6009(5) 0.0084(4) 0.8190(5) 0.090(4) Uani 1 1 d . . . . .
O51 O 0.6149(3) 0.0954(3) 0.7757(4) 0.060(3) Uani 1 1 d . . . . .
O52 O 0.5672(3) 0.2966(3) 0.7928(3) 0.048(2) Uani 1 1 d . . . . .
O53 O 0.4945(3) 0.2598(2) 0.6762(3) 0.0388(18) Uani 1 1 d . . . . .
O54 O 0.4111(3) 0.0742(3) 0.6058(4) 0.060(3) Uani 1 1 d . . . . .
O55 O 0.3345(4) 0.1217(4) 0.6000(4) 0.070(3) Uani 1 1 d . . . . .
N6 N 0.6006(15) 0.0378(11) 0.523(2) 0.305(7) Uani 1 1 d D U . . .
C79 C 0.6098(19) 0.0723(12) 0.531(3) 0.304(7) Uani 1 1 d D U . . .
C80 C 0.6141(17) 0.1153(11) 0.535(2) 0.304(7) Uani 1 1 d D U . . .
H80A H 0.6297 0.1240 0.5751 0.456 Uiso 1 1 calc R U . . .
H80B H 0.5852 0.1288 0.5140 0.456 Uiso 1 1 calc R U . . .
H80C H 0.6307 0.1247 0.5194 0.456 Uiso 1 1 calc R U . . .
N7 N 0.2672(12) 0.3648(13) 0.3965(16) 0.243(7) Uani 1 1 d D U . . .
C81 C 0.2769(15) 0.3836(15) 0.372(2) 0.243(7) Uani 1 1 d D U . . .
C82 C 0.2883(13) 0.4061(14) 0.3413(18) 0.243(7) Uani 1 1 d D U . . .
H82A H 0.3156 0.3945 0.3482 0.364 Uiso 1 1 calc R U . . .
H82B H 0.2923 0.4364 0.3525 0.364 Uiso 1 1 calc R U . . .
H82C H 0.2652 0.4035 0.3009 0.364 Uiso 1 1 calc R U . . .
N8 N 0.2607(10) 0.4858(11) 0.4547(15) 0.219(8) Uani 1 1 d D U . . .
C83 C 0.2902(12) 0.5059(13) 0.4695(19) 0.218(8) Uani 1 1 d D U . . .
C84 C 0.3202(11) 0.5369(12) 0.4842(17) 0.218(8) Uani 1 1 d D U . . .
H84A H 0.3463 0.5244 0.4886 0.327 Uiso 1 1 calc R U . . .
H84B H 0.3279 0.5500 0.5200 0.327 Uiso 1 1 calc R U . . .
H84C H 0.3082 0.5590 0.4545 0.327 Uiso 1 1 calc R U . . .
N9 N 0.3066(10) 0.3685(10) 0.5806(13) 0.198(10) Uani 1 1 d D U . . .
C85 C 0.3225(13) 0.3795(12) 0.5593(16) 0.198(10) Uani 1 1 d D U . . .
C86 C 0.3424(11) 0.3871(11) 0.5319(14) 0.199(10) Uani 1 1 d D U . . .
H86A H 0.3226 0.4033 0.4971 0.298 Uiso 1 1 calc R U . . .
H86B H 0.3499 0.3597 0.5224 0.298 Uiso 1 1 calc R U . . .
H86C H 0.3690 0.4039 0.5563 0.298 Uiso 1 1 calc R U . . .
N11 N 0.5000 0.1742(7) 0.2500 0.150(5) Uani 1 2 d DS TU P . .
O59 O 0.5000 0.1356(6) 0.2500 0.150(5) Uani 1 2 d DS TU P . .
O60 O 0.4730(6) 0.1949(5) 0.2511(9) 0.151(5) Uani 1 1 d D U . . .
N10 N 0.4350(7) 0.4305(8) 0.0501(8) 0.162(4) Uani 1 1 d D U . . .
O56 O 0.4747(7) 0.4264(6) 0.0776(7) 0.162(4) Uani 1 1 d D U . . .
O57 O 0.4192(7) 0.4208(6) 0.0755(7) 0.162(4) Uani 1 1 d D U . . .
O58 O 0.4150(7) 0.4450(6) 0.0026(7) 0.162(4) Uani 1 1 d D U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
Co Co 0.3494 0.9721 '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'
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
O33 Co1 O19 93.5(5) . .
O33 Co1 O17 91.9(5) . .
O19 Co1 O17 173.0(4) . .
O33 Co1 N1 91.1(5) . .
O19 Co1 N1 90.5(5) . .
O17 Co1 N1 93.7(5) . .
O33 Co1 N2 175.9(5) . .
O19 Co1 N2 88.0(4) . .
O17 Co1 N2 86.3(4) . .
N1 Co1 N2 92.7(4) . .
O54 Co2 O49 173.9(4) . .
O54 Co2 O47 90.2(4) . .
O49 Co2 O47 86.9(4) . .
O54 Co2 O55 97.9(4) . .
O49 Co2 O55 86.2(4) . .
O47 Co2 O55 164.8(4) . .
O54 Co2 O34 77.2(3) . .
O49 Co2 O34 98.2(3) . .
O47 Co2 O34 102.3(4) . .
O55 Co2 O34 92.1(4) . .
O54 Co2 N3 82.6(4) . .
O49 Co2 N3 102.6(4) . .
O47 Co2 N3 88.2(4) . .
O55 Co2 N3 80.1(4) . .
O34 Co2 N3 157.1(4) . .
O54 Co2 Zr7 38.5(3) . .
O49 Co2 Zr7 135.8(2) . .
O47 Co2 Zr7 85.6(3) . .
O55 Co2 Zr7 108.6(3) . .
O34 Co2 Zr7 41.9(2) . .
N3 Co2 Zr7 120.6(4) . .
O51 Co3 O45 89.7(4) . .
O51 Co3 O50 99.4(5) . .
O45 Co3 O50 164.3(5) . .
O51 Co3 O39 172.7(5) . .
O45 Co3 O39 87.5(5) . .
O50 Co3 O39 85.0(5) . .
O51 Co3 O36 77.3(4) . 2_656
O45 Co3 O36 102.5(4) . 2_656
O50 Co3 O36 92.0(4) . 2_656
O39 Co3 O36 96.8(4) . 2_656
O51 Co3 N5 82.1(7) . .
O45 Co3 N5 89.3(6) . .
O50 Co3 N5 79.3(6) . .
O39 Co3 N5 104.5(7) . .
O36 Co3 N5 156.1(6) 2_656 .
O51 Co3 Zr9 38.5(3) . .
O45 Co3 Zr9 84.9(3) . .
O50 Co3 Zr9 110.2(3) . .
O39 Co3 Zr9 134.4(4) . .
O36 Co3 Zr9 42.2(2) 2_656 .
N5 Co3 Zr9 120.2(6) . .
O53 Co4 O40 175.1(4) . .
O53 Co4 O43 87.5(3) . .
O40 Co4 O43 91.1(4) . .
O53 Co4 O52 97.7(3) . .
O40 Co4 O52 84.7(4) . .
O43 Co4 O52 166.1(4) . .
O53 Co4 O37 77.5(3) . 2_656
O40 Co4 O37 98.1(3) . 2_656
O43 Co4 O37 100.9(3) . 2_656
O52 Co4 O37 92.8(3) . 2_656
O53 Co4 N4 83.6(4) . .
O40 Co4 N4 101.1(4) . .
O43 Co4 N4 87.9(4) . .
O52 Co4 N4 79.9(4) . .
O37 Co4 N4 158.7(4) 2_656 .
O53 Co4 Zr8 38.7(2) . .
O40 Co4 Zr8 136.3(3) . .
O43 Co4 Zr8 82.3(3) . .
O52 Co4 Zr8 109.8(2) . .
O37 Co4 Zr8 42.3(2) 2_656 .
N4 Co4 Zr8 121.6(3) . .
O6 Zr1 O4 91.2(3) . .
O6 Zr1 O30 84.2(3) . .
O4 Zr1 O30 144.8(3) . .
O6 Zr1 O27 143.6(3) . .
O4 Zr1 O27 85.9(3) . .
O30 Zr1 O27 77.8(3) . .
O6 Zr1 O25 85.4(3) . .
O4 Zr1 O25 141.5(3) . .
O30 Zr1 O25 73.1(3) . .
O27 Zr1 O25 118.3(3) . .
O6 Zr1 O28 142.5(3) . .
O4 Zr1 O28 84.2(3) . .
O30 Zr1 O28 119.5(3) . .
O27 Zr1 O28 73.3(3) . .
O25 Zr1 O28 75.9(3) . .
O6 Zr1 O9 69.9(3) . .
O4 Zr1 O9 69.5(3) . .
O30 Zr1 O9 138.7(3) . .
O27 Zr1 O9 140.4(3) . .
O25 Zr1 O9 73.3(3) . .
O28 Zr1 O9 73.7(3) . .
O6 Zr1 O11 70.2(3) . .
O4 Zr1 O11 71.1(3) . .
O30 Zr1 O11 74.5(3) . .
O27 Zr1 O11 74.5(3) . .
O25 Zr1 O11 140.9(3) . .
O28 Zr1 O11 140.5(3) . .
O9 Zr1 O11 122.1(2) . .
O6 Zr1 Zr3 82.2(2) . .
O4 Zr1 Zr3 31.9(2) . .
O30 Zr1 Zr3 113.1(2) . .
O27 Zr1 Zr3 76.3(2) . .
O25 Zr1 Zr3 165.4(2) . .
O28 Zr1 Zr3 109.9(2) . .
O9 Zr1 Zr3 95.09(17) . .
O11 Zr1 Zr3 39.38(19) . .
O6 Zr1 Zr2 31.31(19) . .
O4 Zr1 Zr2 82.9(2) . .
O30 Zr1 Zr2 75.2(2) . .
O27 Zr1 Zr2 112.6(2) . .
O25 Zr1 Zr2 110.6(2) . .
O28 Zr1 Zr2 165.3(2) . .
O9 Zr1 Zr2 95.16(18) . .
O11 Zr1 Zr2 39.06(18) . .
Zr3 Zr1 Zr2 60.73(3) . .
O6 Zr1 Zr4 31.15(19) . .
O4 Zr1 Zr4 83.7(2) . .
O30 Zr1 Zr4 107.7(2) . .
O27 Zr1 Zr4 168.0(2) . .
O25 Zr1 Zr4 73.7(2) . .
O28 Zr1 Zr4 111.4(2) . .
O9 Zr1 Zr4 39.18(18) . .
O11 Zr1 Zr4 96.31(18) . .
Zr3 Zr1 Zr4 91.69(3) . .
Zr2 Zr1 Zr4 60.10(3) . .
O6 Zr1 Zr6 83.3(2) . .
O4 Zr1 Zr6 31.1(2) . .
O30 Zr1 Zr6 166.6(2) . .
O27 Zr1 Zr6 110.0(2) . .
O25 Zr1 Zr6 110.6(2) . .
O28 Zr1 Zr6 73.7(2) . .
O9 Zr1 Zr6 38.71(18) . .
O11 Zr1 Zr6 96.68(18) . .
Zr3 Zr1 Zr6 60.34(3) . .
Zr2 Zr1 Zr6 91.61(3) . .
Zr4 Zr1 Zr6 62.62(3) . .
O6 Zr2 O8 93.2(3) . .
O6 Zr2 O18 145.3(3) . .
O8 Zr2 O18 93.2(3) . .
O6 Zr2 O22 85.5(3) . .
O8 Zr2 O22 143.0(3) . .
O18 Zr2 O22 108.7(3) . .
O6 Zr2 O11 72.8(3) . .
O8 Zr2 O11 69.5(3) . .
O18 Zr2 O11 77.8(3) . .
O22 Zr2 O11 142.9(3) . .
O6 Zr2 O31 79.6(3) . .
O8 Zr2 O31 144.1(3) . .
O18 Zr2 O31 75.4(3) . .
O22 Zr2 O31 72.0(3) . .
O11 Zr2 O31 74.8(3) . .
O6 Zr2 O21 141.4(3) . .
O8 Zr2 O21 82.6(3) . .
O18 Zr2 O21 73.3(3) . .
O22 Zr2 O21 76.1(3) . .
O11 Zr2 O21 138.2(3) . .
O31 Zr2 O21 124.3(3) . .
O6 Zr2 O7 70.1(3) . .
O8 Zr2 O7 71.4(3) . .
O18 Zr2 O7 143.6(3) . .
O22 Zr2 O7 73.5(3) . .
O11 Zr2 O7 123.3(3) . .
O31 Zr2 O7 135.3(3) . .
O21 Zr2 O7 72.2(3) . .
O6 Zr2 Zr1 31.3(2) . .
O8 Zr2 Zr1 83.7(2) . .
O18 Zr2 Zr1 116.2(2) . .
O22 Zr2 Zr1 110.8(2) . .
O11 Zr2 Zr1 41.60(18) . .
O31 Zr2 Zr1 71.9(2) . .
O21 Zr2 Zr1 163.8(2) . .
O7 Zr2 Zr1 95.22(18) . .
O6 Zr2 Zr4 31.2(2) . .
O8 Zr2 Zr4 86.35(19) . .
O18 Zr2 Zr4 176.4(2) . .
O22 Zr2 Zr4 73.5(2) . .
O11 Zr2 Zr4 98.74(19) . .
O31 Zr2 Zr4 102.9(2) . .
O21 Zr2 Zr4 110.2(2) . .
O7 Zr2 Zr4 39.44(17) . .
Zr1 Zr2 Zr4 60.15(3) . .
O6 Zr2 Zr5 83.6(2) . .
O8 Zr2 Zr5 32.36(19) . .
O18 Zr2 Zr5 117.7(2) . .
O22 Zr2 Zr5 111.2(2) . .
O11 Zr2 Zr5 96.02(19) . .
O31 Zr2 Zr5 162.6(2) . .
O21 Zr2 Zr5 72.4(2) . .
O7 Zr2 Zr5 39.20(17) . .
Zr1 Zr2 Zr5 91.33(3) . .
Zr4 Zr2 Zr5 63.31(3) . .
O6 Zr2 Zr3 81.0(2) . .
O8 Zr2 Zr3 31.7(2) . .
O18 Zr2 Zr3 86.8(2) . .
O22 Zr2 Zr3 164.5(2) . .
O11 Zr2 Zr3 37.86(19) . .
O31 Zr2 Zr3 112.6(2) . .
O21 Zr2 Zr3 110.3(2) . .
O7 Zr2 Zr3 94.67(18) . .
Zr1 Zr2 Zr3 59.42(3) . .
Zr4 Zr2 Zr3 90.95(3) . .
Zr5 Zr2 Zr3 59.80(3) . .
O4 Zr3 O8 94.0(3) . .
O4 Zr3 O16 146.2(3) . .
O8 Zr3 O16 94.3(3) . .
O4 Zr3 O12 84.5(3) . .
O8 Zr3 O12 144.2(3) . .
O16 Zr3 O12 106.8(3) . .
O4 Zr3 O11 73.6(3) . .
O8 Zr3 O11 69.4(3) . .
O16 Zr3 O11 78.8(3) . .
O12 Zr3 O11 142.0(3) . .
O4 Zr3 O14 141.4(3) . .
O8 Zr3 O14 82.5(3) . .
O16 Zr3 O14 72.3(3) . .
O12 Zr3 O14 77.0(3) . .
O11 Zr3 O14 137.7(3) . .
O4 Zr3 O26 80.0(3) . .
O8 Zr3 O26 143.1(3) . .
O16 Zr3 O26 73.9(3) . .
O12 Zr3 O26 71.9(3) . .
O11 Zr3 O26 74.0(3) . .
O14 Zr3 O26 124.1(3) . .
O4 Zr3 O5 70.3(3) . .
O8 Zr3 O5 71.4(3) . .
O16 Zr3 O5 143.1(3) . .
O12 Zr3 O5 74.5(3) . .
O11 Zr3 O5 123.5(3) . .
O14 Zr3 O5 72.2(3) . .
O26 Zr3 O5 136.7(3) . .
O4 Zr3 Zr1 31.9(2) . .
O8 Zr3 Zr1 84.03(19) . .
O16 Zr3 Zr1 117.2(2) . .
O12 Zr3 Zr1 110.0(2) . .
O11 Zr3 Zr1 41.92(18) . .
O14 Zr3 Zr1 164.2(2) . .
O26 Zr3 Zr1 71.7(2) . .
O5 Zr3 Zr1 95.57(17) . .
O4 Zr3 Zr5 84.0(2) . .
O8 Zr3 Zr5 32.50(19) . .
O16 Zr3 Zr5 118.4(2) . .
O12 Zr3 Zr5 112.3(2) . .
O11 Zr3 Zr5 96.09(19) . .
O14 Zr3 Zr5 72.51(19) . .
O26 Zr3 Zr5 163.0(2) . .
O5 Zr3 Zr5 39.05(18) . .
Zr1 Zr3 Zr5 91.65(3) . .
O4 Zr3 Zr6 31.2(2) . .
O8 Zr3 Zr6 86.32(19) . .
O16 Zr3 Zr6 177.4(2) . .
O12 Zr3 Zr6 74.0(2) . .
O11 Zr3 Zr6 99.07(19) . .
O14 Zr3 Zr6 110.3(2) . .
O26 Zr3 Zr6 104.2(2) . .
O5 Zr3 Zr6 39.47(18) . .
Zr1 Zr3 Zr6 60.37(3) . .
Zr5 Zr3 Zr6 63.10(3) . .
O4 Zr3 Zr2 82.1(2) . .
O8 Zr3 Zr2 31.65(19) . .
O16 Zr3 Zr2 88.1(2) . .
O12 Zr3 Zr2 165.0(2) . .
O11 Zr3 Zr2 37.84(19) . .
O14 Zr3 Zr2 110.1(2) . .
O26 Zr3 Zr2 111.8(2) . .
O5 Zr3 Zr2 94.77(18) . .
Zr1 Zr3 Zr2 59.85(3) . .
Zr5 Zr3 Zr2 59.90(3) . .
Zr6 Zr3 Zr2 91.11(3) . .
O6 Zr4 O3 146.2(3) . 2_655
O6 Zr4 O2 148.3(3) . 2_655
O3 Zr4 O2 65.4(3) 2_655 2_655
O6 Zr4 O10 91.8(3) . .
O3 Zr4 O10 86.9(3) 2_655 .
O2 Zr4 O10 87.8(3) 2_655 .
O6 Zr4 O24 83.2(3) . .
O3 Zr4 O24 117.0(3) 2_655 .
O2 Zr4 O24 78.4(3) 2_655 .
O10 Zr4 O24 142.9(3) . .
O6 Zr4 O23 82.8(3) . .
O3 Zr4 O23 78.1(3) 2_655 .
O2 Zr4 O23 115.7(3) 2_655 .
O10 Zr4 O23 142.4(3) . .
O24 Zr4 O23 73.5(3) . .
O6 Zr4 O9 71.6(3) . .
O3 Zr4 O9 137.4(3) 2_655 .
O2 Zr4 O9 78.8(3) 2_655 .
O10 Zr4 O9 68.6(2) . .
O24 Zr4 O9 75.0(3) . .
O23 Zr4 O9 141.3(3) . .
O6 Zr4 O7 70.4(3) . .
O3 Zr4 O7 77.8(2) 2_655 .
O2 Zr4 O7 137.1(2) 2_655 .
O10 Zr4 O7 68.1(2) . .
O24 Zr4 O7 141.0(3) . .
O23 Zr4 O7 75.0(3) . .
O9 Zr4 O7 120.1(3) . .
O6 Zr4 Zr2 31.1(2) . .
O3 Zr4 Zr2 115.49(19) 2_655 .
O2 Zr4 Zr2 171.3(2) 2_655 .
O10 Zr4 Zr2 83.73(18) . .
O24 Zr4 Zr2 107.6(2) . .
O23 Zr4 Zr2 72.51(19) . .
O9 Zr4 Zr2 96.50(18) . .
O7 Zr4 Zr2 39.83(17) . .
O6 Zr4 Zr1 31.0(2) . .
O3 Zr4 Zr1 170.00(18) 2_655 .
O2 Zr4 Zr1 117.80(19) 2_655 .
O10 Zr4 Zr1 83.89(18) . .
O24 Zr4 Zr1 73.0(2) . .
O23 Zr4 Zr1 107.3(2) . .
O9 Zr4 Zr1 41.03(18) . .
O7 Zr4 Zr1 95.18(17) . .
Zr2 Zr4 Zr1 59.75(3) . .
O6 Zr4 Zr5 167.8(2) . 2_655
O3 Zr4 Zr5 34.18(19) 2_655 2_655
O2 Zr4 Zr5 34.30(19) 2_655 2_655
O10 Zr4 Zr5 76.09(18) . 2_655
O24 Zr4 Zr5 107.1(2) . 2_655
O23 Zr4 Zr5 106.20(19) . 2_655
O9 Zr4 Zr5 104.12(19) . 2_655
O7 Zr4 Zr5 103.48(17) . 2_655
Zr2 Zr4 Zr5 143.16(4) . 2_655
Zr1 Zr4 Zr5 144.87(4) . 2_655
O6 Zr4 Zr6 79.7(2) . .
O3 Zr4 Zr6 113.96(19) 2_655 .
O2 Zr4 Zr6 82.8(2) 2_655 .
O10 Zr4 Zr6 33.21(17) . .
O24 Zr4 Zr6 110.2(2) . .
O23 Zr4 Zr6 161.4(2) . .
O9 Zr4 Zr6 35.41(18) . .
O7 Zr4 Zr6 93.14(18) . .
Zr2 Zr4 Zr6 89.20(3) . .
Zr1 Zr4 Zr6 58.80(3) . .
Zr5 Zr4 Zr6 90.32(3) 2_655 .
O8 Zr5 O2 147.3(3) . .
O8 Zr5 O3 147.5(3) . .
O2 Zr5 O3 65.2(3) . .
O8 Zr5 O10 94.7(3) . .
O2 Zr5 O10 87.2(3) . .
O3 Zr5 O10 86.8(3) . .
O8 Zr5 O15 82.3(3) . .
O2 Zr5 O15 77.2(3) . .
O3 Zr5 O15 114.9(3) . .
O10 Zr5 O15 143.5(3) . .
O8 Zr5 O20 82.7(3) . .
O2 Zr5 O20 115.0(3) . .
O3 Zr5 O20 76.6(3) . .
O10 Zr5 O20 142.0(3) . .
O15 Zr5 O20 74.0(3) . .
O8 Zr5 O5 72.3(3) . .
O2 Zr5 O5 78.2(3) . .
O3 Zr5 O5 136.7(3) . .
O10 Zr5 O5 68.5(2) . .
O15 Zr5 O5 76.1(3) . .
O20 Zr5 O5 143.1(3) . .
O8 Zr5 O7 71.7(3) . .
O2 Zr5 O7 137.5(2) . .
O3 Zr5 O7 78.8(3) . .
O10 Zr5 O7 68.3(2) . .
O15 Zr5 O7 141.5(3) . .
O20 Zr5 O7 75.0(3) . .
O5 Zr5 O7 119.8(3) . .
O8 Zr5 Zr3 32.3(2) . .
O2 Zr5 Zr3 116.3(2) . .
O3 Zr5 Zr3 170.18(18) . .
O10 Zr5 Zr3 83.64(18) . .
O15 Zr5 Zr3 74.5(2) . .
O20 Zr5 Zr3 110.0(2) . .
O5 Zr5 Zr3 40.10(18) . .
O7 Zr5 Zr3 95.60(17) . .
O8 Zr5 Zr2 32.1(2) . .
O2 Zr5 Zr2 170.5(2) . .
O3 Zr5 Zr2 116.55(19) . .
O10 Zr5 Zr2 83.67(18) . .
O15 Zr5 Zr2 109.0(2) . .
O20 Zr5 Zr2 74.1(2) . .
O5 Zr5 Zr2 96.10(19) . .
O7 Zr5 Zr2 39.71(17) . .
Zr3 Zr5 Zr2 60.30(3) . .
O8 Zr5 Zr4 170.41(19) . 2_655
O2 Zr5 Zr4 34.33(19) . 2_655
O3 Zr5 Zr4 33.86(19) . 2_655
O10 Zr5 Zr4 75.75(18) . 2_655
O15 Zr5 Zr4 105.4(2) . 2_655
O20 Zr5 Zr4 104.7(2) . 2_655
O5 Zr5 Zr4 103.66(18) . 2_655
O7 Zr5 Zr4 104.01(17) . 2_655
Zr3 Zr5 Zr4 143.52(4) . 2_655
Zr2 Zr5 Zr4 143.51(4) . 2_655
O4 Zr6 O1 147.0(3) . 2_655
O4 Zr6 O1 147.9(3) . .
O1 Zr6 O1 65.1(3) 2_655 .
O4 Zr6 O10 92.2(3) . .
O1 Zr6 O10 87.8(3) 2_655 .
O1 Zr6 O10 88.1(3) . .
O4 Zr6 O13 81.5(3) . .
O1 Zr6 O13 78.9(3) 2_655 .
O1 Zr6 O13 116.2(3) . .
O10 Zr6 O13 143.0(3) . .
O4 Zr6 O29 82.4(3) . .
O1 Zr6 O29 116.0(3) 2_655 .
O1 Zr6 O29 78.3(3) . .
O10 Zr6 O29 143.0(3) . .
O13 Zr6 O29 72.6(3) . .
O4 Zr6 O9 71.4(3) . .
O1 Zr6 O9 137.7(3) 2_655 .
O1 Zr6 O9 78.8(3) . .
O10 Zr6 O9 69.0(2) . .
O13 Zr6 O9 139.7(3) . .
O29 Zr6 O9 74.6(3) . .
O4 Zr6 O5 70.7(3) . .
O1 Zr6 O5 78.8(3) 2_655 .
O1 Zr6 O5 137.5(3) . .
O10 Zr6 O5 68.1(2) . .
O13 Zr6 O5 75.4(3) . .
O29 Zr6 O5 140.7(3) . .
O9 Zr6 O5 120.2(3) . .
O4 Zr6 Zr3 31.0(2) . .
O1 Zr6 Zr3 116.6(2) 2_655 .
O1 Zr6 Zr3 171.3(2) . .
O10 Zr6 Zr3 83.50(18) . .
O13 Zr6 Zr3 72.3(2) . .
O29 Zr6 Zr3 107.3(2) . .
O9 Zr6 Zr3 95.98(19) . .
O5 Zr6 Zr3 40.03(18) . .
O4 Zr6 Zr1 31.0(2) . .
O1 Zr6 Zr1 171.0(2) 2_655 .
O1 Zr6 Zr1 117.6(2) . .
O10 Zr6 Zr1 83.81(18) . .
O13 Zr6 Zr1 106.1(2) . .
O29 Zr6 Zr1 72.9(2) . .
O9 Zr6 Zr1 40.81(18) . .
O5 Zr6 Zr1 95.06(18) . .
Zr3 Zr6 Zr1 59.29(3) . .
O4 Zr6 Zr6 168.1(2) . 2_655
O1 Zr6 Zr6 34.39(19) 2_655 2_655
O1 Zr6 Zr6 34.4(2) . 2_655
O10 Zr6 Zr6 75.87(18) . 2_655
O13 Zr6 Zr6 107.8(2) . 2_655
O29 Zr6 Zr6 107.3(2) . 2_655
O9 Zr6 Zr6 103.92(18) . 2_655
O5 Zr6 Zr6 103.78(18) . 2_655
Zr3 Zr6 Zr6 143.59(4) . 2_655
Zr1 Zr6 Zr6 144.40(4) . 2_655
O4 Zr6 Zr4 79.9(2) . .
O1 Zr6 Zr4 114.8(2) 2_655 .
O1 Zr6 Zr4 82.9(2) . .
O10 Zr6 Zr4 33.37(17) . .
O13 Zr6 Zr4 160.5(2) . .
O29 Zr6 Zr4 110.1(2) . .
O9 Zr6 Zr4 35.64(18) . .
O5 Zr6 Zr4 93.20(18) . .
Zr3 Zr6 Zr4 88.74(3) . .
Zr1 Zr6 Zr4 58.58(3) . .
Zr6 Zr6 Zr4 90.06(3) 2_655 .
O54 Zr7 O35 121.8(3) . .
O54 Zr7 O36 103.7(4) . .
O35 Zr7 O36 112.2(3) . .
O54 Zr7 O36 164.0(4) . 2_656
O35 Zr7 O36 72.5(3) . 2_656
O36 Zr7 O36 74.4(4) . 2_656
O54 Zr7 O44 81.1(4) . .
O35 Zr7 O44 82.3(3) . .
O36 Zr7 O44 157.2(4) . .
O36 Zr7 O44 94.8(4) 2_656 .
O54 Zr7 O34 74.5(3) . .
O35 Zr7 O34 72.2(3) . .
O36 Zr7 O34 75.7(3) . .
O36 Zr7 O34 119.4(3) 2_656 .
O44 Zr7 O34 126.7(3) . .
O54 Zr7 O38 79.7(4) . .
O35 Zr7 O38 147.6(4) . .
O36 Zr7 O38 81.6(3) . .
O36 Zr7 O38 84.3(4) 2_656 .
O44 Zr7 O38 77.3(4) . .
O34 Zr7 O38 140.1(4) . .
O54 Zr7 Co2 36.8(3) . .
O35 Zr7 Co2 91.0(2) . .
O36 Zr7 Co2 101.1(3) . .
O36 Zr7 Co2 158.9(2) 2_656 .
O44 Zr7 Co2 96.0(3) . .
O34 Zr7 Co2 40.7(2) . .
O38 Zr7 Co2 115.8(3) . .
O54 Zr7 Zr9 93.3(3) . 2_656
O35 Zr7 Zr9 88.0(2) . 2_656
O36 Zr7 Zr9 38.9(2) . 2_656
O36 Zr7 Zr9 94.5(2) 2_656 2_656
O44 Zr7 Zr9 163.9(3) . 2_656
O34 Zr7 Zr9 37.4(2) . 2_656
O38 Zr7 Zr9 116.7(3) . 2_656
Co2 Zr7 Zr9 71.37(5) . 2_656
O54 Zr7 Zr7 141.3(3) . 2_656
O35 Zr7 Zr7 87.9(2) . 2_656
O36 Zr7 Zr7 38.0(2) . 2_656
O36 Zr7 Zr7 37.0(2) 2_656 2_656
O44 Zr7 Zr7 130.9(3) . 2_656
O34 Zr7 Zr7 94.7(2) . 2_656
O38 Zr7 Zr7 86.8(2) . 2_656
Co2 Zr7 Zr7 132.34(6) . 2_656
Zr9 Zr7 Zr7 60.98(4) 2_656 2_656
O54 Zr7 Zr8 101.5(3) . .
O35 Zr7 Zr8 34.3(2) . .
O36 Zr7 Zr8 94.4(2) . .
O36 Zr7 Zr8 94.4(2) 2_656 .
O44 Zr7 Zr8 106.6(3) . .
O34 Zr7 Zr8 38.0(2) . .
O38 Zr7 Zr8 176.0(3) . .
Co2 Zr7 Zr8 65.05(4) . .
Zr9 Zr7 Zr8 59.58(3) 2_656 .
Zr7 Zr7 Zr8 90.00(3) 2_656 .
O54 Zr7 Zr9 156.0(3) . .
O35 Zr7 Zr9 34.5(2) . .
O36 Zr7 Zr9 93.8(2) . .
O36 Zr7 Zr9 37.9(2) 2_656 .
O44 Zr7 Zr9 89.1(3) . .
O34 Zr7 Zr9 94.5(2) . .
O38 Zr7 Zr9 119.6(3) . .
Co2 Zr7 Zr9 124.13(5) . .
Zr9 Zr7 Zr9 90.13(5) 2_656 .
Zr7 Zr7 Zr9 59.32(4) 2_656 .
Zr8 Zr7 Zr9 60.28(3) . .
O53 Zr8 O35 121.5(3) . .
O53 Zr8 O37 102.9(3) . .
O35 Zr8 O37 112.3(3) . .
O53 Zr8 O46 81.2(3) . .
O35 Zr8 O46 83.2(3) . .
O37 Zr8 O46 157.0(3) . .
O53 Zr8 O34 164.4(3) . .
O35 Zr8 O34 72.5(3) . .
O37 Zr8 O34 75.3(3) . .
O46 Zr8 O34 94.6(3) . .
O53 Zr8 O37 74.4(3) . 2_656
O35 Zr8 O37 71.6(3) . 2_656
O37 Zr8 O37 75.2(3) . 2_656
O46 Zr8 O37 127.2(3) . 2_656
O34 Zr8 O37 119.1(3) . 2_656
O53 Zr8 O48 80.3(3) . .
O35 Zr8 O48 147.4(3) . .
O37 Zr8 O48 82.2(3) . .
O46 Zr8 O48 76.2(3) . .
O34 Zr8 O48 84.1(3) . .
O37 Zr8 O48 140.9(3) 2_656 .
O53 Zr8 Co4 37.1(2) . .
O35 Zr8 Co4 89.9(2) . .
O37 Zr8 Co4 100.8(2) . .
O46 Zr8 Co4 95.9(2) . .
O34 Zr8 Co4 158.3(2) . .
O37 Zr8 Co4 40.7(2) 2_656 .
O48 Zr8 Co4 116.8(2) . .
O53 Zr8 Zr9 141.1(2) . 2_656
O35 Zr8 Zr9 88.1(2) . 2_656
O37 Zr8 Zr9 38.6(2) . 2_656
O46 Zr8 Zr9 130.9(2) . 2_656
O34 Zr8 Zr9 37.3(2) . 2_656
O37 Zr8 Zr9 94.6(2) 2_656 2_656
O48 Zr8 Zr9 86.7(2) . 2_656
Co4 Zr8 Zr9 132.47(5) . 2_656
O53 Zr8 Zr8 92.8(2) . 2_656
O35 Zr8 Zr8 87.7(2) . 2_656
O37 Zr8 Zr8 38.5(2) . 2_656
O46 Zr8 Zr8 164.3(3) . 2_656
O34 Zr8 Zr8 94.8(2) . 2_656
O37 Zr8 Zr8 37.2(2) 2_656 2_656
O48 Zr8 Zr8 117.2(2) . 2_656
Co4 Zr8 Zr8 71.29(4) . 2_656
Zr9 Zr8 Zr8 61.18(4) 2_656 2_656
O53 Zr8 Zr7 155.8(2) . .
O35 Zr8 Zr7 34.7(2) . .
O37 Zr8 Zr7 94.2(2) . .
O46 Zr8 Zr7 89.8(2) . .
O34 Zr8 Zr7 37.9(2) . .
O37 Zr8 Zr7 93.9(2) 2_656 .
O48 Zr8 Zr7 119.4(2) . .
Co4 Zr8 Zr7 123.17(5) . .
Zr9 Zr8 Zr7 59.40(4) 2_656 .
Zr8 Zr8 Zr7 89.99(3) 2_656 .
O53 Zr8 Zr9 101.5(2) . .
O35 Zr8 Zr9 34.0(2) . .
O37 Zr8 Zr9 93.9(2) . .
O46 Zr8 Zr9 107.5(2) . .
O34 Zr8 Zr9 94.1(2) . .
O37 Zr8 Zr9 37.6(2) 2_656 .
O48 Zr8 Zr9 176.0(2) . .
Co4 Zr8 Zr9 64.60(4) . .
Zr9 Zr8 Zr9 89.79(5) 2_656 .
Zr8 Zr8 Zr9 59.30(3) 2_656 .
Zr7 Zr8 Zr9 59.88(4) . .
O51 Zr9 O35 122.0(4) . .
O51 Zr9 O34 103.7(3) . 2_656
O35 Zr9 O34 112.8(3) . 2_656
O51 Zr9 O42 80.7(4) . .
O35 Zr9 O42 81.3(3) . .
O34 Zr9 O42 157.8(4) 2_656 .
O51 Zr9 O37 164.3(4) . 2_656
O35 Zr9 O37 71.5(3) . 2_656
O34 Zr9 O37 75.4(3) 2_656 2_656
O42 Zr9 O37 94.4(3) . 2_656
O51 Zr9 O36 75.4(4) . 2_656
O35 Zr9 O36 72.3(3) . 2_656
O34 Zr9 O36 75.6(3) 2_656 2_656
O42 Zr9 O36 126.2(3) . 2_656
O37 Zr9 O36 118.8(3) 2_656 2_656
O51 Zr9 O41 79.9(4) . .
O35 Zr9 O41 146.3(3) . .
O34 Zr9 O41 82.1(3) 2_656 .
O42 Zr9 O41 77.3(4) . .
O37 Zr9 O41 84.5(3) 2_656 .
O36 Zr9 O41 141.3(3) 2_656 .
O51 Zr9 Co3 37.0(3) . .
O35 Zr9 Co3 90.9(2) . .
O34 Zr9 Co3 101.8(2) 2_656 .
O42 Zr9 Co3 94.7(3) . .
O37 Zr9 Co3 158.6(2) 2_656 .
O36 Zr9 Co3 41.7(2) 2_656 .
O41 Zr9 Co3 116.4(2) . .
O51 Zr9 Zr7 93.9(3) . 2_656
O35 Zr9 Zr7 88.4(2) . 2_656
O34 Zr9 Zr7 38.7(2) 2_656 2_656
O42 Zr9 Zr7 163.4(3) . 2_656
O37 Zr9 Zr7 94.6(2) 2_656 2_656
O36 Zr9 Zr7 37.4(2) 2_656 2_656
O41 Zr9 Zr7 117.4(2) . 2_656
Co3 Zr9 Zr7 72.37(5) . 2_656
O51 Zr9 Zr8 141.9(3) . 2_656
O35 Zr9 Zr8 87.8(2) . 2_656
O34 Zr9 Zr8 38.6(2) 2_656 2_656
O42 Zr9 Zr8 130.9(2) . 2_656
O37 Zr9 Zr8 37.40(19) 2_656 2_656
O36 Zr9 Zr8 94.5(2) 2_656 2_656
O41 Zr9 Zr8 86.9(2) . 2_656
Co3 Zr9 Zr8 133.39(6) . 2_656
Zr7 Zr9 Zr8 61.02(4) 2_656 2_656
O51 Zr9 Zr7 101.7(3) . .
O35 Zr9 Zr7 34.7(2) . .
O34 Zr9 Zr7 94.7(2) 2_656 .
O42 Zr9 Zr7 105.8(3) . .
O37 Zr9 Zr7 93.9(2) 2_656 .
O36 Zr9 Zr7 37.6(2) 2_656 .
O41 Zr9 Zr7 176.7(2) . .
Co3 Zr9 Zr7 64.94(5) . .
Zr7 Zr9 Zr7 59.71(4) 2_656 .
Zr8 Zr9 Zr7 90.11(4) 2_656 .
O51 Zr9 Zr8 155.5(3) . .
O35 Zr9 Zr8 33.8(2) . .
O34 Zr9 Zr8 94.4(2) 2_656 .
O42 Zr9 Zr8 88.7(2) . .
O37 Zr9 Zr8 37.7(2) 2_656 .
O36 Zr9 Zr8 93.7(2) 2_656 .
O41 Zr9 Zr8 119.5(2) . .
Co3 Zr9 Zr8 123.34(6) . .
Zr7 Zr9 Zr8 89.98(4) 2_656 .
Zr8 Zr9 Zr8 59.52(4) 2_656 .
Zr7 Zr9 Zr8 59.84(4) . .
C34 N1 Co1 173.0(15) . .
C37 N2 C36 117.1(11) . .
C37 N2 Co1 121.8(8) . .
C36 N2 Co1 121.1(8) . .
C59 N3 C57 113.8(12) . .
C59 N3 C60 111.0(14) . .
C57 N3 C60 110.9(12) . .
C59 N3 Co2 106.5(9) . .
C57 N3 Co2 101.9(9) . .
C60 N3 Co2 112.4(9) . .
C65 N4 C67 113.7(12) . .
C65 N4 C68 112.0(13) . .
C67 N4 C68 111.4(12) . .
C65 N4 Co4 107.5(9) . .
C67 N4 Co4 101.5(8) . .
C68 N4 Co4 110.2(9) . .
C73 N5 C76A 115(2) . .
C73 N5 C75 125(2) . .
C76A N5 C75 78(2) . .
C73 N5 C76B 103(3) . .
C75 N5 C76B 114(3) . .
C73 N5 Co3 108.5(15) . .
C76A N5 Co3 128(2) . .
C75 N5 Co3 99.7(13) . .
C76B N5 Co3 104.2(19) . .
O13 C1 O12 125.9(13) . .
O13 C1 C2 117.6(15) . .
O12 C1 C2 116.5(15) . .
C1 C2 C3 107.9(15) . .
C1 C2 H2A 110.1 . .
C3 C2 H2A 110.1 . .
C1 C2 H2B 110.1 . .
C3 C2 H2B 110.1 . .
H2A C2 H2B 108.4 . .
C2 C3 H3A 109.5 . .
C2 C3 H3B 109.5 . .
H3A C3 H3B 109.5 . .
C2 C3 H3C 109.5 . .
H3A C3 H3C 109.5 . .
H3B C3 H3C 109.5 . .
O14 C4 O15 125.5(11) . .
O14 C4 C5 118.5(12) . .
O15 C4 C5 116.1(12) . .
C4 C5 C6 113.3(12) . .
C4 C5 H5A 108.9 . .
C6 C5 H5A 108.9 . .
C4 C5 H5B 108.9 . .
C6 C5 H5B 108.9 . .
H5A C5 H5B 107.7 . .
C5 C6 H6A 109.5 . .
C5 C6 H6B 109.5 . .
H6A C6 H6B 109.5 . .
C5 C6 H6C 109.5 . .
H6A C6 H6C 109.5 . .
H6B C6 H6C 109.5 . .
O17 C7 O16 120.4(14) . .
O17 C7 C8 120.6(12) . .
O16 C7 C8 119.0(13) . .
C9 C8 C7 115.2(14) . .
C9 C8 H8A 108.5 . .
C7 C8 H8A 108.5 . .
C9 C8 H8B 108.5 . .
C7 C8 H8B 108.5 . .
H8A C8 H8B 107.5 . .
C8 C9 H9A 109.5 . .
C8 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
C8 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
O19 C10 O18 120.2(14) . .
O19 C10 C11 121.0(13) . .
O18 C10 C11 118.8(13) . .
C10 C11 C12 114.8(14) . .
C10 C11 H11A 108.6 . .
C12 C11 H11A 108.6 . .
C10 C11 H11B 108.6 . .
C12 C11 H11B 108.6 . .
H11A C11 H11B 107.5 . .
C11 C12 H12A 109.5 . .
C11 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
C11 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
O21 C13 O20 124.6(13) . .
O21 C13 C14 119.3(13) . .
O20 C13 C14 116.1(12) . .
C15 C14 C13 114.1(14) . .
C15 C14 H14A 108.7 . .
C13 C14 H14A 108.7 . .
C15 C14 H14B 108.7 . .
C13 C14 H14B 108.7 . .
H14A C14 H14B 107.6 . .
C14 C15 H15A 109.5 . .
C14 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
C14 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
O23 C16 O22 125.1(12) . .
O23 C16 C17 119.4(12) . .
O22 C16 C17 115.4(12) . .
C16 C17 C18 114.8(13) . .
C16 C17 H17A 108.6 . .
C18 C17 H17A 108.6 . .
C16 C17 H17B 108.6 . .
C18 C17 H17B 108.6 . .
H17A C17 H17B 107.5 . .
C17 C18 H18A 109.5 . .
C17 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
C17 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
O24 C19 O25 125.2(13) . .
O24 C19 C20 118.2(14) . .
O25 C19 C20 116.6(14) . .
C21 C20 C19 113.1(15) . .
C21 C20 H20A 109.0 . .
C19 C20 H20A 109.0 . .
C21 C20 H20B 109.0 . .
C19 C20 H20B 109.0 . .
H20A C20 H20B 107.8 . .
C20 C21 H21A 109.5 . .
C20 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
C20 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
O26 C22 O27 126.0(12) . .
O26 C22 C23 117.7(14) . .
O27 C22 C23 116.3(14) . .
C22 C23 C24 116.6(15) . .
C22 C23 H23A 108.1 . .
C24 C23 H23A 108.1 . .
C22 C23 H23B 108.1 . .
C24 C23 H23B 108.1 . .
H23A C23 H23B 107.3 . .
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 . .
O28 C25 O29 126.4(16) . .
O28 C25 C26 119.0(17) . .
O29 C25 C26 114.6(18) . .
C25 C26 C27 110.3(17) . .
C25 C26 H26A 109.6 . .
C27 C26 H26A 109.6 . .
C25 C26 H26B 109.6 . .
C27 C26 H26B 109.6 . .
H26A C26 H26B 108.1 . .
C26 C27 H27A 109.5 . .
C26 C27 H27B 109.5 . .
H27A C27 H27B 109.5 . .
C26 C27 H27C 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
O31 C28 O30 125.4(13) . .
O31 C28 C29 118.7(15) . .
O30 C28 C29 115.9(13) . .
C30 C29 C28 114.3(15) . .
C30 C29 H29A 108.7 . .
C28 C29 H29A 108.7 . .
C30 C29 H29B 108.7 . .
C28 C29 H29B 108.7 . .
H29A C29 H29B 107.6 . .
C29 C30 H30A 109.5 . .
C29 C30 H30B 109.5 . .
H30A C30 H30B 109.5 . .
C29 C30 H30C 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
O32 C31 O33 125.5(18) . .
O32 C31 C32 115.9(19) . .
O33 C31 C32 118.0(19) . .
C31 C32 C33 104(2) . .
C31 C32 H32A 110.9 . .
C33 C32 H32A 110.9 . .
C31 C32 H32B 110.9 . .
C33 C32 H32B 110.9 . .
H32A C32 H32B 108.9 . .
C32 C33 H33A 109.5 . .
C32 C33 H33B 109.5 . .
H33A C33 H33B 109.5 . .
C32 C33 H33C 109.5 . .
H33A C33 H33C 109.5 . .
H33B C33 H33C 109.5 . .
N1 C34 C35 179(2) . .
N2 C36 C37 121.8(11) . 7_656
N2 C37 C36 121.1(11) . 7_656
O38 C38 O39 124(2) . .
O38 C38 C39 117(3) . .
O39 C38 C39 120(3) . .
C40 C39 C38 114(2) . .
C40 C39 H39A 108.8 . .
C38 C39 H39A 108.8 . .
C40 C39 H39B 108.8 . .
C38 C39 H39B 108.8 . .
H39A C39 H39B 107.7 . .
C39 C40 H40A 109.5 . .
C39 C40 H40B 109.5 . .
H40A C40 H40B 109.5 . .
C39 C40 H40C 109.5 . .
H40A C40 H40C 109.5 . .
H40B C40 H40C 109.5 . .
O40 C41 O41 124.9(14) . .
O40 C41 C42 118.2(15) . .
O41 C41 C42 116.9(14) . .
C43 C42 C41 115.4(14) . .
C43 C42 H42A 108.4 . .
C41 C42 H42A 108.4 . .
C43 C42 H42B 108.4 . .
C41 C42 H42B 108.4 . .
H42A C42 H42B 107.5 . .
C42 C43 H43A 109.5 . .
C42 C43 H43B 109.5 . .
H43A C43 H43B 109.5 . .
C42 C43 H43C 109.5 . .
H43A C43 H43C 109.5 . .
H43B C43 H43C 109.5 . .
O42 C44 O43 125.0(14) . .
O42 C44 C45 117.1(15) . .
O43 C44 C45 117.8(14) . .
C46 C45 C44 116.5(16) . .
C46 C45 H45A 108.2 . .
C44 C45 H45A 108.2 . .
C46 C45 H45B 108.2 . .
C44 C45 H45B 108.2 . .
H45A C45 H45B 107.3 . .
C45 C46 H46A 109.5 . .
C45 C46 H46B 109.5 . .
H46A C46 H46B 109.5 . .
C45 C46 H46C 109.5 . .
H46A C46 H46C 109.5 . .
H46B C46 H46C 109.5 . .
O45 C47 O44 125.2(16) . .
O45 C47 C48 117.8(19) . .
O44 C47 C48 117.0(19) . .
C49 C48 C47 119.0(19) . .
C49 C48 H48A 120.5 . .
C47 C48 H48A 120.5 . .
C48 C49 H49A 109.5 . .
C48 C49 H49B 109.5 . .
H49A C49 H49B 109.5 . .
C48 C49 H49C 109.5 . .
H49A C49 H49C 109.5 . .
H49B C49 H49C 109.5 . .
O47 C50 O46 125.4(14) . .
O47 C50 C51 117.6(14) . .
O46 C50 C51 117.0(15) . .
C52 C51 C50 114.8(14) . .
C52 C51 H51A 108.6 . .
C50 C51 H51A 108.6 . .
C52 C51 H51B 108.6 . .
C50 C51 H51B 108.6 . .
H51A C51 H51B 107.5 . .
C51 C52 H52A 109.5 . .
C51 C52 H52B 109.5 . .
H52A C52 H52B 109.5 . .
C51 C52 H52C 109.5 . .
H52A C52 H52C 109.5 . .
H52B C52 H52C 109.5 . .
O49 C53 O48 125.7(14) . .
O49 C53 C54 118.5(13) . .
O48 C53 C54 115.8(13) . .
C55 C54 C53 116.5(15) . .
C55 C54 H54A 121.7 . .
C53 C54 H54A 121.7 . .
C54 C55 H55A 109.5 . .
C54 C55 H55B 109.5 . .
H55A C55 H55B 109.5 . .
C54 C55 H55C 109.5 . .
H55A C55 H55C 109.5 . .
H55B C55 H55C 109.5 . .
O54 C56 C57 110.8(12) . .
O54 C56 H56A 109.5 . .
C57 C56 H56A 109.5 . .
O54 C56 H56B 109.5 . .
C57 C56 H56B 109.5 . .
H56A C56 H56B 108.1 . .
N3 C57 C56 112.1(12) . .
N3 C57 H57A 109.2 . .
C56 C57 H57A 109.2 . .
N3 C57 H57B 109.2 . .
C56 C57 H57B 109.2 . .
H57A C57 H57B 107.9 . .
O55 C58 C59 106.0(14) . .
O55 C58 H58A 110.5 . .
C59 C58 H58A 110.5 . .
O55 C58 H58B 110.5 . .
C59 C58 H58B 110.5 . .
H58A C58 H58B 108.7 . .
N3 C59 C58 110.8(12) . .
N3 C59 H59A 109.5 . .
C58 C59 H59A 109.5 . .
N3 C59 H59B 109.5 . .
C58 C59 H59B 109.5 . .
H59A C59 H59B 108.1 . .
N3 C60 C61 115.1(13) . .
N3 C60 H60A 108.5 . .
C61 C60 H60A 108.5 . .
N3 C60 H60B 108.5 . .
C61 C60 H60B 108.5 . .
H60A C60 H60B 107.5 . .
C60 C61 C62 110.5(13) . .
C60 C61 H61A 109.6 . .
C62 C61 H61A 109.6 . .
C60 C61 H61B 109.6 . .
C62 C61 H61B 109.6 . .
H61A C61 H61B 108.1 . .
C61 C62 C63 109.6(13) . .
C61 C62 H62A 109.8 . .
C63 C62 H62A 109.8 . .
C61 C62 H62B 109.8 . .
C63 C62 H62B 109.8 . .
H62A C62 H62B 108.2 . .
C62 C63 H63A 109.5 . .
C62 C63 H63B 109.5 . .
H63A C63 H63B 109.5 . .
C62 C63 H63C 109.5 . .
H63A C63 H63C 109.5 . .
H63B C63 H63C 109.5 . .
O52 C64 C65 105.9(11) . .
O52 C64 H64A 110.6 . .
C65 C64 H64A 110.6 . .
O52 C64 H64B 110.6 . .
C65 C64 H64B 110.6 . .
H64A C64 H64B 108.7 . .
N4 C65 C64 110.8(12) . .
N4 C65 H65A 109.5 . .
C64 C65 H65A 109.5 . .
N4 C65 H65B 109.5 . .
C64 C65 H65B 109.5 . .
H65A C65 H65B 108.1 . .
O53 C66 C67 111.3(11) . .
O53 C66 H66A 109.4 . .
C67 C66 H66A 109.4 . .
O53 C66 H66B 109.4 . .
C67 C66 H66B 109.4 . .
H66A C66 H66B 108.0 . .
N4 C67 C66 112.3(11) . .
N4 C67 H67A 109.1 . .
C66 C67 H67A 109.1 . .
N4 C67 H67B 109.1 . .
C66 C67 H67B 109.1 . .
H67A C67 H67B 107.9 . .
N4 C68 C69 118.3(13) . .
N4 C68 H68A 107.7 . .
C69 C68 H68A 107.7 . .
N4 C68 H68B 107.7 . .
C69 C68 H68B 107.7 . .
H68A C68 H68B 107.1 . .
C68 C69 C70 111.2(14) . .
C68 C69 H69A 109.4 . .
C70 C69 H69A 109.4 . .
C68 C69 H69B 109.4 . .
C70 C69 H69B 109.4 . .
H69A C69 H69B 108.0 . .
C71 C70 C69 111.6(15) . .
C71 C70 H70A 109.3 . .
C69 C70 H70A 109.3 . .
C71 C70 H70B 109.3 . .
C69 C70 H70B 109.3 . .
H70A C70 H70B 108.0 . .
C70 C71 H71A 109.5 . .
C70 C71 H71B 109.5 . .
H71A C71 H71B 109.5 . .
C70 C71 H71C 109.5 . .
H71A C71 H71C 109.5 . .
H71B C71 H71C 109.5 . .
O50 C72 C73 116(2) . .
O50 C72 H72A 121.8 . .
C73 C72 H72A 121.8 . .
C72 C73 N5 117(2) . .
C72 C73 H73A 108.0 . .
N5 C73 H73A 108.0 . .
C72 C73 H73B 108.0 . .
N5 C73 H73B 108.0 . .
H73A C73 H73B 107.3 . .
O51 C74 C75 116(2) . .
O51 C74 H74A 108.3 . .
C75 C74 H74A 108.3 . .
O51 C74 H74B 108.3 . .
C75 C74 H74B 108.3 . .
H74A C74 H74B 107.4 . .
C74 C75 N5 111(2) . .
C74 C75 C76A 160(3) . .
N5 C75 C76A 50.0(17) . .
C74 C75 H75A 94.6 . .
N5 C75 H75A 94.6 . .
C76A C75 H75A 94.6 . .
N5 C76A C77A 108(3) . .
N5 C76A C75 52.3(15) . .
C77A C76A C75 149(3) . .
N5 C76A H76A 104.3 . .
C77A C76A H76A 104.3 . .
C75 C76A H76A 104.3 . .
C76A C77A C78A 111(2) . .
C76A C77A H77A 109.5 . .
C78A C77A H77A 109.5 . .
C76A C77A H77B 109.5 . .
C78A C77A H77B 109.5 . .
H77A C77A H77B 108.1 . .
C77A C78A C79A 108(2) . .
C77A C78A H78A 110.1 . .
C79A C78A H78A 110.1 . .
C77A C78A H78B 110.1 . .
C79A C78A H78B 110.1 . .
H78A C78A H78B 108.4 . .
C78A C79A H79A 109.5 . .
C78A C79A H79B 109.5 . .
H79A C79A H79B 109.5 . .
C78A C79A H79C 109.5 . .
H79A C79A H79C 109.5 . .
H79B C79A H79C 109.5 . .
C77B C76B N5 113(3) . .
C77B C76B H76B 108.9 . .
N5 C76B H76B 108.9 . .
C77B C76B H76C 108.9 . .
N5 C76B H76C 108.9 . .
H76B C76B H76C 107.7 . .
C76B C77B C79B 112(2) . .
C76B C77B H77C 109.3 . .
C79B C77B H77C 109.3 . .
C76B C77B H77D 109.3 . .
C79B C77B H77D 109.3 . .
H77C C77B H77D 107.9 . .
C77B C79B C78B 112(2) . .
C77B C79B H79D 109.3 . .
C78B C79B H79D 109.3 . .
C77B C79B H79E 109.3 . .
C78B C79B H79E 109.3 . .
H79D C79B H79E 108.0 . .
C79B C78B H78C 109.5 . .
C79B C78B H78D 109.5 . .
H78C C78B H78D 109.5 . .
C79B C78B H78E 109.5 . .
H78C C78B H78E 109.5 . .
H78D C78B H78E 109.5 . .
Zr6 O1 Zr6 111.2(3) 2_655 .
Zr5 O2 Zr4 111.4(3) . 2_655
Zr4 O3 Zr5 112.0(3) 2_655 .
Zr1 O4 Zr3 116.3(3) . .
Zr1 O4 Zr6 117.9(3) . .
Zr3 O4 Zr6 117.8(4) . .
Zr5 O5 Zr6 108.7(3) . .
Zr5 O5 Zr3 100.9(3) . .
Zr6 O5 Zr3 100.5(3) . .
Zr2 O6 Zr1 117.4(3) . .
Zr2 O6 Zr4 117.7(4) . .
Zr1 O6 Zr4 117.8(3) . .
Zr5 O7 Zr4 108.8(3) . .
Zr5 O7 Zr2 101.1(3) . .
Zr4 O7 Zr2 100.7(3) . .
Zr2 O8 Zr3 116.6(3) . .
Zr2 O8 Zr5 115.5(3) . .
Zr3 O8 Zr5 115.2(3) . .
Zr6 O9 Zr4 109.0(3) . .
Zr6 O9 Zr1 100.5(3) . .
Zr4 O9 Zr1 99.8(3) . .
Zr6 O10 Zr5 114.7(3) . .
Zr6 O10 Zr4 113.4(3) . .
Zr5 O10 Zr4 114.7(3) . .
Zr2 O11 Zr3 104.3(3) . .
Zr2 O11 Zr1 99.3(3) . .
Zr3 O11 Zr1 98.7(3) . .
C1 O12 Zr3 131.4(9) . .
C1 O13 Zr6 133.9(9) . .
C4 O14 Zr3 134.5(7) . .
C4 O15 Zr5 132.6(8) . .
C7 O16 Zr3 135.8(9) . .
C7 O17 Co1 109.5(9) . .
C10 O18 Zr2 140.3(9) . .
C10 O19 Co1 115.7(9) . .
C13 O20 Zr5 132.8(8) . .
C13 O21 Zr2 134.8(8) . .
C16 O22 Zr2 134.1(8) . .
C16 O23 Zr4 134.3(8) . .
C19 O24 Zr4 134.0(9) . .
C19 O25 Zr1 133.8(8) . .
C22 O26 Zr3 134.5(9) . .
C22 O27 Zr1 131.0(8) . .
C25 O28 Zr1 134.3(10) . .
C25 O29 Zr6 132.6(11) . .
C28 O30 Zr1 131.8(9) . .
C28 O31 Zr2 135.0(9) . .
C31 O33 Co1 131.9(13) . .
Zr9 O34 Co2 130.9(4) 2_656 .
Zr9 O34 Zr7 103.8(3) 2_656 .
Co2 O34 Zr7 97.4(3) . .
Zr9 O34 Zr8 104.1(3) 2_656 .
Co2 O34 Zr8 112.9(4) . .
Zr7 O34 Zr8 104.1(4) . .
Zr8 O35 Zr9 112.2(3) . .
Zr8 O35 Zr7 111.0(4) . .
Zr9 O35 Zr7 110.7(3) . .
Zr7 O36 Co3 131.9(4) . 2_656
Zr7 O36 Zr7 104.9(4) . 2_656
Co3 O36 Zr7 111.9(4) 2_656 2_656
Zr7 O36 Zr9 103.7(3) . 2_656
Co3 O36 Zr9 96.1(4) 2_656 2_656
Zr7 O36 Zr9 104.5(3) 2_656 2_656
Co4 O37 Zr8 131.2(4) 2_656 .
Co4 O37 Zr9 112.4(3) 2_656 2_656
Zr8 O37 Zr9 104.0(3) . 2_656
Co4 O37 Zr8 96.9(3) 2_656 2_656
Zr8 O37 Zr8 104.2(3) . 2_656
Zr9 O37 Zr8 104.7(3) 2_656 2_656
C38 O38 Zr7 135.7(14) . .
C38 O39 Co3 132.7(13) . .
C41 O40 Co4 132.5(10) . .
C41 O41 Zr9 136.3(9) . .
C44 O42 Zr9 137.7(10) . .
C44 O43 Co4 125.2(9) . .
C47 O44 Zr7 141.0(11) . .
C47 O45 Co3 125.7(13) . .
C50 O46 Zr8 141.4(10) . .
C50 O47 Co2 125.5(9) . .
C53 O48 Zr8 135.8(9) . .
C53 O49 Co2 131.3(9) . .
C72 O50 Co3 114.9(13) . .
C74 O51 Co3 112.8(11) . .
C74 O51 Zr9 137.5(12) . .
Co3 O51 Zr9 104.5(5) . .
C64 O52 Co4 109.2(8) . .
C66 O53 Co4 113.4(7) . .
C66 O53 Zr8 139.8(8) . .
Co4 O53 Zr8 104.2(3) . .
C56 O54 Co2 114.9(9) . .
C56 O54 Zr7 136.9(10) . .
Co2 O54 Zr7 104.7(4) . .
C58 O55 Co2 110.0(9) . .
N6 C79 C80 171(8) . .
C79 C80 H80A 109.5 . .
C79 C80 H80B 109.5 . .
H80A C80 H80B 109.5 . .
C79 C80 H80C 109.5 . .
H80A C80 H80C 109.5 . .
H80B C80 H80C 109.5 . .
N7 C81 C82 179(8) . .
C81 C82 H82A 109.5 . .
C81 C82 H82B 109.5 . .
H82A C82 H82B 109.5 . .
C81 C82 H82C 109.5 . .
H82A C82 H82C 109.5 . .
H82B C82 H82C 109.5 . .
N8 C83 C84 168(6) . .
C83 C84 H84A 109.5 . .
C83 C84 H84B 109.5 . .
H84A C84 H84B 109.5 . .
C83 C84 H84C 109.5 . .
H84A C84 H84C 109.5 . .
H84B C84 H84C 109.5 . .
N9 C85 C86 172(5) . .
C85 C86 H86A 109.5 . .
C85 C86 H86B 109.5 . .
H86A C86 H86B 109.5 . .
C85 C86 H86C 109.5 . .
H86A C86 H86C 109.5 . .
H86B C86 H86C 109.5 . .
O59 N11 O60 122.4(13) . 2_655
O59 N11 O60 122.4(13) . .
O60 N11 O60 115(3) 2_655 .
O57 N10 O58 125(2) . .
O57 N10 O56 113(2) . .
O58 N10 O56 122(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O33 1.983(11) .
Co1 O19 2.044(11) .
Co1 O17 2.066(11) .
Co1 N1 2.112(11) .
Co1 N2 2.198(10) .
Co2 O54 2.008(10) .
Co2 O49 2.073(10) .
Co2 O47 2.076(10) .
Co2 O55 2.109(11) .
Co2 O34 2.134(8) .
Co2 N3 2.184(12) .
Co2 Zr7 3.243(2) .
Co3 O51 2.013(11) .
Co3 O45 2.057(11) .
Co3 O50 2.085(11) .
Co3 O39 2.095(15) .
Co3 O36 2.165(8) 2_656
Co3 N5 2.188(19) .
Co3 Zr9 3.236(2) .
Co4 O53 2.004(8) .
Co4 O40 2.054(9) .
Co4 O43 2.095(9) .
Co4 O52 2.108(9) .
Co4 O37 2.118(8) 2_656
Co4 N4 2.166(12) .
Co4 Zr8 3.222(2) .
Zr1 O6 2.051(8) .
Zr1 O4 2.053(7) .
Zr1 O30 2.193(9) .
Zr1 O27 2.195(8) .
Zr1 O25 2.197(8) .
Zr1 O28 2.201(9) .
Zr1 O9 2.345(7) .
Zr1 O11 2.359(7) .
Zr1 Zr3 3.4896(16) .
Zr1 Zr2 3.5053(15) .
Zr1 Zr4 3.5197(15) .
Zr1 Zr6 3.5279(16) .
Zr2 O6 2.051(7) .
Zr2 O8 2.076(7) .
Zr2 O18 2.177(7) .
Zr2 O22 2.199(8) .
Zr2 O11 2.239(8) .
Zr2 O31 2.249(8) .
Zr2 O21 2.256(8) .
Zr2 O7 2.293(7) .
Zr2 Zr4 3.5176(14) .
Zr2 Zr5 3.5217(14) .
Zr2 Zr3 3.5359(15) .
Zr3 O4 2.056(7) .
Zr3 O8 2.079(7) .
Zr3 O16 2.189(8) .
Zr3 O12 2.196(8) .
Zr3 O11 2.240(8) .
Zr3 O14 2.249(8) .
Zr3 O26 2.283(8) .
Zr3 O5 2.307(7) .
Zr3 Zr5 3.5181(14) .
Zr3 Zr6 3.5271(14) .
Zr4 O6 2.059(7) .
Zr4 O3 2.139(7) 2_655
Zr4 O2 2.157(7) 2_655
Zr4 O10 2.195(6) .
Zr4 O24 2.227(8) .
Zr4 O23 2.238(8) .
Zr4 O9 2.256(7) .
Zr4 O7 2.275(7) .
Zr4 Zr5 3.5614(14) 2_655
Zr4 Zr6 3.6626(14) .
Zr5 O8 2.088(7) .
Zr5 O2 2.155(7) .
Zr5 O3 2.157(7) .
Zr5 O10 2.192(6) .
Zr5 O15 2.221(7) .
Zr5 O20 2.225(7) .
Zr5 O5 2.257(7) .
Zr5 O7 2.268(7) .
Zr5 Zr4 3.5614(14) 2_655
Zr6 O4 2.064(7) .
Zr6 O1 2.157(8) 2_655
Zr6 O1 2.158(7) .
Zr6 O10 2.186(6) .
Zr6 O13 2.219(8) .
Zr6 O29 2.238(8) .
Zr6 O9 2.244(7) .
Zr6 O5 2.280(7) .
Zr6 Zr6 3.562(2) 2_655
Zr7 O54 2.086(9) .
Zr7 O35 2.098(8) .
Zr7 O36 2.120(8) .
Zr7 O36 2.170(9) 2_656
Zr7 O44 2.174(10) .
Zr7 O34 2.183(9) .
Zr7 O38 2.225(9) .
Zr7 Zr9 3.3884(18) 2_656
Zr7 Zr7 3.402(2) 2_656
Zr7 Zr8 3.4439(17) .
Zr7 Zr9 3.4450(19) .
Zr8 O53 2.080(8) .
Zr8 O35 2.080(8) .
Zr8 O37 2.125(7) .
Zr8 O46 2.168(8) .
Zr8 O34 2.184(8) .
Zr8 O37 2.186(8) 2_656
Zr8 O48 2.244(8) .
Zr8 Zr9 3.3949(17) 2_656
Zr8 Zr8 3.403(2) 2_656
Zr8 Zr9 3.4590(17) .
Zr9 O51 2.080(9) .
Zr9 O35 2.089(8) .
Zr9 O34 2.121(8) 2_656
Zr9 O42 2.154(9) .
Zr9 O37 2.184(8) 2_656
Zr9 O36 2.188(9) 2_656
Zr9 O41 2.236(10) .
Zr9 Zr7 3.3882(18) 2_656
Zr9 Zr8 3.3948(17) 2_656
N1 C34 1.160(18) .
N2 C37 1.321(15) .
N2 C36 1.351(15) .
N3 C59 1.48(2) .
N3 C57 1.47(2) .
N3 C60 1.497(19) .
N4 C65 1.468(19) .
N4 C67 1.479(18) .
N4 C68 1.488(19) .
N5 C73 1.46(3) .
N5 C76A 1.48(4) .
N5 C75 1.53(3) .
N5 C76B 1.56(5) .
C1 O13 1.257(18) .
C1 O12 1.270(19) .
C1 C2 1.53(2) .
C2 C3 1.57(3) .
C2 H2A 0.9900 .
C2 H2B 0.9900 .
C3 H3A 0.9800 .
C3 H3B 0.9800 .
C3 H3C 0.9800 .
C4 O14 1.263(15) .
C4 O15 1.270(15) .
C4 C5 1.512(17) .
C5 C6 1.533(19) .
C5 H5A 0.9900 .
C5 H5B 0.9900 .
C6 H6A 0.9800 .
C6 H6B 0.9800 .
C6 H6C 0.9800 .
C7 O17 1.239(16) .
C7 O16 1.294(15) .
C7 C8 1.52(2) .
C8 C9 1.487(19) .
C8 H8A 0.9900 .
C8 H8B 0.9900 .
C9 H9A 0.9800 .
C9 H9B 0.9800 .
C9 H9C 0.9800 .
C10 O19 1.247(17) .
C10 O18 1.264(16) .
C10 C11 1.49(2) .
C11 C12 1.53(2) .
C11 H11A 0.9900 .
C11 H11B 0.9900 .
C12 H12A 0.9800 .
C12 H12B 0.9800 .
C12 H12C 0.9800 .
C13 O21 1.249(15) .
C13 O20 1.272(16) .
C13 C14 1.52(2) .
C14 C15 1.45(2) .
C14 H14A 0.9900 .
C14 H14B 0.9900 .
C15 H15A 0.9800 .
C15 H15B 0.9800 .
C15 H15C 0.9800 .
C16 O23 1.247(15) .
C16 O22 1.261(15) .
C16 C17 1.493(19) .
C17 C18 1.50(2) .
C17 H17A 0.9900 .
C17 H17B 0.9900 .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C18 H18C 0.9800 .
C19 O24 1.256(17) .
C19 O25 1.283(18) .
C19 C20 1.52(2) .
C20 C21 1.48(2) .
C20 H20A 0.9900 .
C20 H20B 0.9900 .
C21 H21A 0.9800 .
C21 H21B 0.9800 .
C21 H21C 0.9800 .
C22 O26 1.246(17) .
C22 O27 1.288(17) .
C22 C23 1.50(2) .
C23 C24 1.51(2) .
C23 H23A 0.9900 .
C23 H23B 0.9900 .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C24 H24C 0.9800 .
C25 O28 1.24(2) .
C25 O29 1.29(2) .
C25 C26 1.54(2) .
C26 C27 1.57(3) .
C26 H26A 0.9900 .
C26 H26B 0.9900 .
C27 H27A 0.9800 .
C27 H27B 0.9800 .
C27 H27C 0.9800 .
C28 O31 1.255(17) .
C28 O30 1.276(18) .
C28 C29 1.51(2) .
C29 C30 1.51(2) .
C29 H29A 0.9900 .
C29 H29B 0.9900 .
C30 H30A 0.9800 .
C30 H30B 0.9800 .
C30 H30C 0.9800 .
C31 O32 1.21(2) .
C31 O33 1.26(2) .
C31 C32 1.41(3) .
C32 C33 1.80(4) .
C32 H32A 0.9900 .
C32 H32B 0.9900 .
C33 H33A 0.9800 .
C33 H33B 0.9800 .
C33 H33C 0.9800 .
C34 C35 1.44(2) .
C36 C37 1.385(17) 7_656
C37 C36 1.385(17) 7_656
C38 O38 1.24(3) .
C38 O39 1.26(3) .
C38 C39 1.52(3) .
C39 C40 1.39(3) .
C39 H39A 0.9900 .
C39 H39B 0.9900 .
C40 H40A 0.9800 .
C40 H40B 0.9800 .
C40 H40C 0.9800 .
C41 O40 1.239(17) .
C41 O41 1.266(18) .
C41 C42 1.51(2) .
C42 C43 1.50(2) .
C42 H42A 0.9900 .
C42 H42B 0.9900 .
C43 H43A 0.9800 .
C43 H43B 0.9800 .
C43 H43C 0.9800 .
C44 O42 1.235(18) .
C44 O43 1.265(19) .
C44 C45 1.49(2) .
C45 C46 1.47(2) .
C45 H45A 0.9900 .
C45 H45B 0.9900 .
C46 H46A 0.9800 .
C46 H46B 0.9800 .
C46 H46C 0.9800 .
C47 O45 1.23(2) .
C47 O44 1.26(2) .
C47 C48 1.55(2) .
C48 C49 1.36(3) .
C48 H48A 0.9500 .
C49 H49A 0.9800 .
C49 H49B 0.9800 .
C49 H49C 0.9800 .
C50 O47 1.239(19) .
C50 O46 1.255(17) .
C50 C51 1.52(2) .
C51 C52 1.49(2) .
C51 H51A 0.9900 .
C51 H51B 0.9900 .
C52 H52A 0.9800 .
C52 H52B 0.9800 .
C52 H52C 0.9800 .
C53 O49 1.248(17) .
C53 O48 1.266(16) .
C53 C54 1.51(2) .
C54 C55 1.49(2) .
C54 H54A 0.9500 .
C55 H55A 0.9800 .
C55 H55B 0.9800 .
C55 H55C 0.9800 .
C56 O54 1.435(15) .
C56 C57 1.54(2) .
C56 H56A 0.9900 .
C56 H56B 0.9900 .
C57 H57A 0.9900 .
C57 H57B 0.9900 .
C58 O55 1.435(18) .
C58 C59 1.51(2) .
C58 H58A 0.9900 .
C58 H58B 0.9900 .
C59 H59A 0.9900 .
C59 H59B 0.9900 .
C60 C61 1.510(16) .
C60 H60A 0.9900 .
C60 H60B 0.9900 .
C61 C62 1.539(19) .
C61 H61A 0.9900 .
C61 H61B 0.9900 .
C62 C63 1.560(18) .
C62 H62A 0.9900 .
C62 H62B 0.9900 .
C63 H63A 0.9800 .
C63 H63B 0.9800 .
C63 H63C 0.9800 .
C64 O52 1.427(17) .
C64 C65 1.509(19) .
C64 H64A 0.9900 .
C64 H64B 0.9900 .
C65 H65A 0.9900 .
C65 H65B 0.9900 .
C66 O53 1.427(15) .
C66 C67 1.505(19) .
C66 H66A 0.9900 .
C66 H66B 0.9900 .
C67 H67A 0.9900 .
C67 H67B 0.9900 .
C68 C69 1.498(17) .
C68 H68A 0.9900 .
C68 H68B 0.9900 .
C69 C70 1.548(19) .
C69 H69A 0.9900 .
C69 H69B 0.9900 .
C70 C71 1.541(18) .
C70 H70A 0.9900 .
C70 H70B 0.9900 .
C71 H71A 0.9800 .
C71 H71B 0.9800 .
C71 H71C 0.9800 .
C72 O50 1.35(3) .
C72 C73 1.42(3) .
C72 H72A 0.9500 .
C73 H73A 0.9900 .
C73 H73B 0.9900 .
C74 O51 1.39(2) .
C74 C75 1.43(3) .
C74 H74A 0.9900 .
C74 H74B 0.9900 .
C75 C76A 1.89(4) .
C75 H75A 1.0000 .
C76A C77A 1.50(2) .
C76A H76A 1.0000 .
C77A C78A 1.55(2) .
C77A H77A 0.9900 .
C77A H77B 0.9900 .
C78A C79A 1.57(2) .
C78A H78A 0.9900 .
C78A H78B 0.9900 .
C79A H79A 0.9800 .
C79A H79B 0.9800 .
C79A H79C 0.9800 .
C76B C77B 1.50(2) .
C76B H76B 0.9900 .
C76B H76C 0.9900 .
C77B C79B 1.55(2) .
C77B H77C 0.9900 .
C77B H77D 0.9900 .
C79B C78B 1.56(2) .
C79B H79D 0.9900 .
C79B H79E 0.9900 .
C78B H78C 0.9800 .
C78B H78D 0.9800 .
C78B H78E 0.9800 .
O1 Zr6 2.157(8) 2_655
O2 Zr4 2.157(7) 2_655
O3 Zr4 2.139(7) 2_655
O34 Zr9 2.121(8) 2_656
O36 Co3 2.165(8) 2_656
O36 Zr7 2.170(9) 2_656
O36 Zr9 2.188(9) 2_656
O37 Co4 2.118(8) 2_656
O37 Zr9 2.184(8) 2_656
O37 Zr8 2.186(7) 2_656
N6 C79 1.11(3) .
C79 C80 1.34(3) .
C80 H80A 0.9800 .
C80 H80B 0.9800 .
C80 H80C 0.9800 .
N7 C81 1.11(3) .
C81 C82 1.35(3) .
C82 H82A 0.9800 .
C82 H82B 0.9800 .
C82 H82C 0.9800 .
N8 C83 1.11(3) .
C83 C84 1.35(3) .
C84 H84A 0.9800 .
C84 H84B 0.9800 .
C84 H84C 0.9800 .
N9 C85 1.10(3) .
C85 C86 1.35(3) .
C86 H86A 0.9800 .
C86 H86B 0.9800 .
C86 H86C 0.9800 .
N11 O59 1.198(16) .
N11 O60 1.199(14) 2_655
N11 O60 1.199(14) .
N10 O57 1.191(15) .
N10 O58 1.207(14) .
N10 O56 1.222(15) .
