#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/52/4105277.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_4105277
loop_
_publ_author_name
'Alberto Ramos'
'Edwin Otten'
'Douglas W. Stephan'
_publ_section_title
;
 Stabilizing Zr and Ti Cations by Interaction With a Ferrocenyl Fragment
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              15610
_journal_page_last               15611
_journal_paper_doi               10.1021/ja9077446
_journal_volume                  131
_journal_year                    2009
_chemical_formula_sum            'C43.5 H32.25 B Br0.25 F15 Fe P Zr'
_chemical_formula_weight         1048.77
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                110.254(2)
_cell_angle_beta                 97.413(2)
_cell_angle_gamma                91.311(2)
_cell_formula_units_Z            4
_cell_length_a                   12.7013(6)
_cell_length_b                   15.4895(8)
_cell_length_c                   22.0666(11)
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      2.0
_cell_volume                     4028.2(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_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  0.0360
_diffrn_reflns_av_sigmaI/netI    0.0385
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            101607
_diffrn_reflns_theta_full        31.72
_diffrn_reflns_theta_max         31.72
_diffrn_reflns_theta_min         0.99
_exptl_absorpt_coefficient_mu    1.010
_exptl_absorpt_correction_T_max  0.9058
_exptl_absorpt_correction_T_min  0.7515
_exptl_absorpt_correction_type   empirical
_exptl_crystal_density_diffrn    1.729
_exptl_crystal_F_000             2092
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.837
_refine_diff_density_min         -1.020
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1162
_refine_ls_number_reflns         27023
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0552
_refine_ls_R_factor_gt           0.0346
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0377P)²+1.8288P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0787
_refine_ls_wR_factor_ref         0.0883
_reflns_number_gt                20403
_reflns_number_total             27023
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja9077446_si_002_3.cif
_cod_data_source_block           '[Cp2Zr(C5H4)FeCp(PMe3)][MeB(C6F5)3](C6H5Br)'
_cod_original_cell_volume        4028.2(3)
_cod_original_formula_sum        'C43.50 H32.25 B Br0.25 F15 Fe P Zr'
_cod_database_code               4105277
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Zr1A Zr 0.227216(13) 0.038903(11) 0.242678(8) 0.01915(4) Uani 1 1 d .
Zr1B Zr 0.206355(13) 0.398892(11) 0.746630(8) 0.01975(4) Uani 1 1 d .
Fe1B Fe 0.181661(19) 0.396925(16) 0.581869(11) 0.01922(5) Uani 1 1 d .
Fe1A Fe -0.01916(2) 0.114829(17) 0.288337(12) 0.02305(6) Uani 1 1 d .
P1A P 0.31570(4) -0.07213(3) 0.30393(2) 0.02175(9) Uani 1 1 d .
P1B P 0.28227(4) 0.56765(3) 0.83113(2) 0.02921(11) Uani 1 1 d .
F32B F 0.39661(9) 0.92715(8) 0.58444(5) 0.0337(3) Uani 1 1 d .
F32A F 0.14052(9) 0.16643(9) -0.10481(6) 0.0365(3) Uani 1 1 d .
F33B F 0.27736(11) 1.06935(8) 0.59677(6) 0.0412(3) Uani 1 1 d .
F33A F 0.25536(11) 0.06713(9) -0.19120(6) 0.0421(3) Uani 1 1 d .
F34B F 0.10168(10) 1.05582(7) 0.50775(6) 0.0365(3) Uani 1 1 d .
F34A F 0.47172(10) 0.07597(9) -0.16426(6) 0.0408(3) Uani 1 1 d .
F35B F 0.04468(8) 0.89174(7) 0.40770(5) 0.0284(2) Uani 1 1 d .
F35A F 0.57069(9) 0.19205(9) -0.04587(6) 0.0424(3) Uani 1 1 d .
F36B F 0.15573(8) 0.74864(7) 0.39638(5) 0.0218(2) Uani 1 1 d .
F36A F 0.45842(9) 0.29260(8) 0.04307(5) 0.0341(3) Uani 1 1 d .
F42B F 0.43065(10) 0.64762(9) 0.34048(6) 0.0379(3) Uani 1 1 d .
F42A F 0.37033(9) 0.41586(8) -0.01079(5) 0.0314(2) Uani 1 1 d .
F43B F 0.34866(11) 0.48618(9) 0.25826(5) 0.0415(3) Uani 1 1 d .
F43A F 0.43368(10) 0.59183(8) 0.05479(6) 0.0353(3) Uani 1 1 d .
F44B F 0.18336(12) 0.39559(8) 0.28492(6) 0.0464(3) Uani 1 1 d .
F44A F 0.35748(10) 0.68668(8) 0.16687(6) 0.0378(3) Uani 1 1 d .
F45B F 0.11037(10) 0.47053(8) 0.40141(6) 0.0399(3) Uani 1 1 d .
F45A F 0.21423(10) 0.59952(8) 0.21229(5) 0.0356(3) Uani 1 1 d .
F46B F 0.19516(8) 0.63332(7) 0.48718(5) 0.0266(2) Uani 1 1 d .
F46A F 0.15521(9) 0.42202(8) 0.15098(5) 0.0310(2) Uani 1 1 d .
F52B F 0.53488(9) 0.62360(8) 0.48023(5) 0.0307(2) Uani 1 1 d .
F52A F 0.12882(9) 0.39196(9) -0.04402(6) 0.0387(3) Uani 1 1 d .
F53B F 0.61201(9) 0.56900(8) 0.57665(6) 0.0363(3) Uani 1 1 d .
F53A F -0.07708(11) 0.40383(11) -0.07767(7) 0.0512(4) Uani 1 1 d .
F54B F 0.53036(9) 0.62514(8) 0.69197(6) 0.0337(3) Uani 1 1 d .
F54A F -0.22552(9) 0.30202(10) -0.04759(6) 0.0423(3) Uani 1 1 d .
F55B F 0.36768(10) 0.73838(9) 0.70638(5) 0.0346(3) Uani 1 1 d .
F55A F -0.16172(11) 0.19179(10) 0.02137(7) 0.0489(3) Uani 1 1 d .
F56B F 0.28754(9) 0.79440(8) 0.61045(5) 0.0309(2) Uani 1 1 d .
F56A F 0.04264(11) 0.18186(10) 0.05881(7) 0.0482(3) Uani 1 1 d .
B1B B 0.37048(15) 0.74751(13) 0.47675(9) 0.0203(4) Uani 1 1 d .
B1A B 0.22818(16) 0.29381(14) 0.03654(9) 0.0217(4) Uani 1 1 d .
C1A C 0.40600(15) 0.11879(13) 0.30348(10) 0.0300(4) Uani 1 1 d .
H1AA H 0.4675 0.0882 0.3184 0.036 Uiso 1 1 calc R
C1B C 0.3749(2) 0.37044(19) 0.80924(11) 0.0468(6) Uani 1 1 d .
H1BA H 0.4106 0.4127 0.8529 0.056 Uiso 1 1 calc R
C2A C 0.32889(15) 0.16341(12) 0.34163(9) 0.0269(4) Uani 1 1 d .
H2AA H 0.3267 0.1699 0.3881 0.032 Uiso 1 1 calc R
C2B C 0.40075(17) 0.36733(17) 0.74871(11) 0.0380(5) Uani 1 1 d .
H2BA H 0.4580 0.4072 0.7421 0.046 Uiso 1 1 calc R
C3A C 0.26590(16) 0.20869(12) 0.30667(10) 0.0300(4) Uani 1 1 d .
H3AA H 0.2121 0.2533 0.3242 0.036 Uiso 1 1 calc R
C3B C 0.34390(19) 0.29127(16) 0.70022(11) 0.0393(5) Uani 1 1 d .
H3BA H 0.3544 0.2669 0.6533 0.047 Uiso 1 1 calc R
C4A C 0.30267(18) 0.19057(14) 0.24597(10) 0.0360(5) Uani 1 1 d .
H4AA H 0.2802 0.2212 0.2137 0.043 Uiso 1 1 calc R
C4B C 0.2808(2) 0.24722(17) 0.73051(15) 0.0542(7) Uani 1 1 d .
H4BA H 0.2404 0.1856 0.7090 0.065 Uiso 1 1 calc R
C5A C 0.39026(17) 0.13585(15) 0.24482(11) 0.0355(5) Uani 1 1 d .
H5AA H 0.4392 0.1202 0.2111 0.043 Uiso 1 1 calc R
C5B C 0.3015(2) 0.2966(2) 0.79836(14) 0.0577(8) Uani 1 1 d .
H5BA H 0.2769 0.2763 0.8329 0.069 Uiso 1 1 calc R
C6A C 0.24922(16) -0.10805(13) 0.15109(9) 0.0299(4) Uani 1 1 d .
H6AA H 0.2997 -0.1557 0.1537 0.036 Uiso 1 1 calc R
C6B C 0.06154(17) 0.44325(18) 0.81813(10) 0.0389(5) Uani 1 1 d .
H6BA H 0.0717 0.4864 0.8645 0.047 Uiso 1 1 calc R
C7A C 0.14083(16) -0.11011(13) 0.15948(9) 0.0283(4) Uani 1 1 d .
H7AA H 0.1019 -0.1594 0.1693 0.034 Uiso 1 1 calc R
C7B C 0.02839(15) 0.46770(17) 0.76256(10) 0.0358(5) Uani 1 1 d .
H7BA H 0.0113 0.5307 0.7633 0.043 Uiso 1 1 calc R
C8A C 0.09413(16) -0.03961(14) 0.14213(9) 0.0298(4) Uani 1 1 d .
H8AA H 0.0163 -0.0302 0.1375 0.036 Uiso 1 1 calc R
C8B C 0.00967(16) 0.38613(16) 0.70790(10) 0.0357(5) Uani 1 1 d .
H8BA H -0.0240 0.3811 0.6632 0.043 Uiso 1 1 calc R
C9A C 0.17315(17) 0.00830(14) 0.12407(9) 0.0317(4) Uani 1 1 d .
H9AA H 0.1606 0.0561 0.1035 0.038 Uiso 1 1 calc R
C9B C 0.03233(18) 0.31133(17) 0.72900(11) 0.0412(5) Uani 1 1 d .
H9BA H 0.0157 0.2446 0.7019 0.049 Uiso 1 1 calc R
C10A C 0.26871(17) -0.03551(15) 0.12882(9) 0.0322(4) Uani 1 1 d .
H10A H 0.3355 -0.0229 0.1128 0.039 Uiso 1 1 calc R
C10B C 0.06295(18) 0.34742(18) 0.79775(11) 0.0421(5) Uani 1 1 d .
H10B H 0.0729 0.3104 0.8270 0.050 Uiso 1 1 calc R
C11A C 0.10033(14) 0.03110(11) 0.30266(8) 0.0220(3) Uani 1 1 d .
C11B C 0.22897(14) 0.47626(12) 0.67973(8) 0.0218(3) Uani 1 1 d .
C12B C 0.31430(15) 0.47076(12) 0.64092(8) 0.0238(3) Uani 1 1 d .
H12A H 0.3842 0.4448 0.6481 0.029 Uiso 1 1 calc R
C12A C 0.08422(15) 0.10181(12) 0.36351(8) 0.0258(4) Uani 1 1 d .
H12B H 0.1398 0.1505 0.3924 0.031 Uiso 1 1 calc R
C13B C 0.28317(16) 0.50639(12) 0.59043(9) 0.0263(4) Uani 1 1 d .
H13A H 0.3273 0.5105 0.5570 0.032 Uiso 1 1 calc R
C13A C -0.02158(16) 0.09373(13) 0.37541(9) 0.0295(4) Uani 1 1 d .
H13B H -0.0526 0.1343 0.4139 0.035 Uiso 1 1 calc R
C14A C -0.07604(16) 0.01798(13) 0.32286(9) 0.0286(4) Uani 1 1 d .
H14A H -0.1522 -0.0045 0.3177 0.034 Uiso 1 1 calc R
C14B C 0.17863(16) 0.53495(12) 0.59589(9) 0.0278(4) Uani 1 1 d .
H14B H 0.1357 0.5625 0.5669 0.033 Uiso 1 1 calc R
C15B C 0.14537(15) 0.51678(12) 0.64959(8) 0.0249(4) Uani 1 1 d .
H15A H 0.0738 0.5287 0.6639 0.030 Uiso 1 1 calc R
C15A C -0.00276(15) -0.02023(12) 0.27887(9) 0.0244(3) Uani 1 1 d .
H15B H -0.0201 -0.0739 0.2370 0.029 Uiso 1 1 calc R
C16B C 0.13037(16) 0.26059(12) 0.56237(10) 0.0298(4) Uani 1 1 d .
H16A H 0.1253 0.2307 0.5955 0.036 Uiso 1 1 calc R
C16A C 0.00008(18) 0.18460(16) 0.22439(11) 0.0387(5) Uani 1 1 d .
H16B H 0.0618 0.1820 0.2000 0.046 Uiso 1 1 calc R
C17B C 0.22065(16) 0.26601(13) 0.53209(10) 0.0331(4) Uani 1 1 d .
H17A H 0.2902 0.2396 0.5395 0.040 Uiso 1 1 calc R
C17A C -0.00810(17) 0.24811(14) 0.28780(12) 0.0361(5) Uani 1 1 d .
H17B H 0.0464 0.2985 0.3157 0.043 Uiso 1 1 calc R
C18B C 0.19488(17) 0.31496(14) 0.48901(9) 0.0340(5) Uani 1 1 d .
H18A H 0.2430 0.3285 0.4604 0.041 Uiso 1 1 calc R
C18A C -0.10752(17) 0.22793(14) 0.30410(11) 0.0348(4) Uani 1 1 d .
H18B H -0.1358 0.2620 0.3454 0.042 Uiso 1 1 calc R
C19B C 0.08853(17) 0.33983(14) 0.49265(9) 0.0315(4) Uani 1 1 d .
H19A H 0.0485 0.3743 0.4674 0.038 Uiso 1 1 calc R
C19A C -0.16065(17) 0.15176(14) 0.25146(11) 0.0364(5) Uani 1 1 d .
H19B H -0.2330 0.1229 0.2491 0.044 Uiso 1 1 calc R
C20B C 0.04877(15) 0.30637(13) 0.53817(9) 0.0298(4) Uani 1 1 d .
H20A H -0.0239 0.3142 0.5513 0.036 Uiso 1 1 calc R
C20A C -0.09402(18) 0.12473(16) 0.20236(11) 0.0396(5) Uani 1 1 d .
H20B H -0.1107 0.0729 0.1594 0.048 Uiso 1 1 calc R
C21A C 0.44441(16) -0.11813(14) 0.28826(10) 0.0313(4) Uani 1 1 d .
H21A H 0.4630 -0.1566 0.3146 0.047 Uiso 1 1 calc R
H21B H 0.4989 -0.0670 0.2999 0.047 Uiso 1 1 calc R
H21C H 0.4404 -0.1555 0.2419 0.047 Uiso 1 1 calc R
C21B C 0.3052(2) 0.58568(17) 0.91790(9) 0.0431(5) Uani 1 1 d .
H21D H 0.3325 0.6496 0.9425 0.065 Uiso 1 1 calc R
H21E H 0.3573 0.5437 0.9259 0.065 Uiso 1 1 calc R
H21F H 0.2381 0.5733 0.9320 0.065 Uiso 1 1 calc R
C22A C 0.33639(16) -0.01601(13) 0.39229(9) 0.0278(4) Uani 1 1 d .
H22A H 0.3684 -0.0583 0.4125 0.042 Uiso 1 1 calc R
H22B H 0.2679 0.0006 0.4074 0.042 Uiso 1 1 calc R
H22C H 0.3841 0.0398 0.4045 0.042 Uiso 1 1 calc R
C22B C 0.4092(2) 0.60669(18) 0.81635(11) 0.0494(7) Uani 1 1 d .
H22D H 0.4319 0.6681 0.8486 0.074 Uiso 1 1 calc R
H22E H 0.4015 0.6096 0.7724 0.074 Uiso 1 1 calc R
H22F H 0.4625 0.5634 0.8201 0.074 Uiso 1 1 calc R
C23A C 0.23094(16) -0.17508(13) 0.29070(10) 0.0301(4) Uani 1 1 d .
H23A H 0.2669 -0.2124 0.3139 0.045 Uiso 1 1 calc R
H23B H 0.2165 -0.2112 0.2439 0.045 Uiso 1 1 calc R
H23C H 0.1637 -0.1572 0.3072 0.045 Uiso 1 1 calc R
C23B C 0.1986(2) 0.66025(16) 0.82803(12) 0.0546(7) Uani 1 1 d .
H23D H 0.2312 0.7190 0.8600 0.082 Uiso 1 1 calc R
H23E H 0.1281 0.6480 0.8382 0.082 Uiso 1 1 calc R
H23F H 0.1912 0.6637 0.7842 0.082 Uiso 1 1 calc R
C31B C 0.28366(13) 0.82751(11) 0.49013(8) 0.0194(3) Uani 1 1 d .
C31A C 0.29253(14) 0.23676(12) -0.02448(8) 0.0216(3) Uani 1 1 d .
C32B C 0.30763(15) 0.91327(12) 0.53967(8) 0.0242(3) Uani 1 1 d .
C32A C 0.24773(14) 0.17639(12) -0.08589(8) 0.0234(3) Uani 1 1 d .
C33B C 0.24777(16) 0.98870(12) 0.54741(9) 0.0278(4) Uani 1 1 d .
C33A C 0.30561(16) 0.12336(12) -0.13272(9) 0.0273(4) Uani 1 1 d .
C34B C 0.15789(15) 0.98241(12) 0.50319(9) 0.0259(4) Uani 1 1 d .
C34A C 0.41440(16) 0.12817(13) -0.11963(9) 0.0282(4) Uani 1 1 d .
C35B C 0.12929(14) 0.89970(12) 0.45330(8) 0.0219(3) Uani 1 1 d .
C35A C 0.46402(15) 0.18652(14) -0.05986(9) 0.0282(4) Uani 1 1 d .
C36B C 0.19122(13) 0.82567(11) 0.44834(8) 0.0183(3) Uani 1 1 d .
C36A C 0.40317(14) 0.23775(12) -0.01467(8) 0.0245(3) Uani 1 1 d .
C41B C 0.31863(13) 0.64989(11) 0.41971(8) 0.0202(3) Uani 1 1 d .
C41A C 0.26603(14) 0.40557(12) 0.06919(8) 0.0218(3) Uani 1 1 d .
C42B C 0.35171(15) 0.60733(13) 0.35947(9) 0.0249(4) Uani 1 1 d .
C42A C 0.33356(14) 0.45572(12) 0.04682(8) 0.0235(3) Uani 1 1 d .
C43B C 0.30857(17) 0.52313(13) 0.31443(9) 0.0291(4) Uani 1 1 d .
C43A C 0.36626(15) 0.54800(13) 0.07897(9) 0.0261(4) Uani 1 1 d .
C44B C 0.22671(17) 0.47754(12) 0.32796(9) 0.0312(4) Uani 1 1 d .
C44A C 0.32794(15) 0.59643(12) 0.13560(9) 0.0273(4) Uani 1 1 d .
C45B C 0.19002(15) 0.51578(12) 0.38686(9) 0.0270(4) Uani 1 1 d .
C45A C 0.25645(15) 0.55225(13) 0.15851(8) 0.0259(4) Uani 1 1 d .
C46B C 0.23630(14) 0.59918(12) 0.43055(8) 0.0212(3) Uani 1 1 d .
C46A C 0.22769(14) 0.45944(13) 0.12558(8) 0.0234(3) Uani 1 1 d .
C51B C 0.41026(13) 0.71693(12) 0.54053(8) 0.0206(3) Uani 1 1 d .
C51A C 0.09876(14) 0.28946(12) 0.01193(8) 0.0234(3) Uani 1 1 d .
C52B C 0.49130(14) 0.65699(12) 0.53630(8) 0.0225(3) Uani 1 1 d .
C52A C 0.05967(15) 0.34290(14) -0.02407(9) 0.0267(4) Uani 1 1 d .
C53B C 0.53223(14) 0.62619(12) 0.58532(9) 0.0248(3) Uani 1 1 d .
C53A C -0.04647(16) 0.34955(15) -0.04302(9) 0.0319(4) Uani 1 1 d .
C54B C 0.49157(14) 0.65409(12) 0.64334(9) 0.0240(3) Uani 1 1 d .
C54A C -0.12173(15) 0.29867(14) -0.02776(9) 0.0314(4) Uani 1 1 d .
C55B C 0.40966(14) 0.71135(12) 0.65010(8) 0.0233(3) Uani 1 1 d .
C55A C -0.08867(16) 0.24337(14) 0.00685(10) 0.0325(4) Uani 1 1 d .
C56B C 0.37032(14) 0.74040(12) 0.59950(8) 0.0222(3) Uani 1 1 d .
C56A C 0.01901(16) 0.23975(13) 0.02584(9) 0.0287(4) Uani 1 1 d .
C61B C 0.47313(15) 0.79442(14) 0.45817(10) 0.0292(4) Uani 1 1 d .
H61A H 0.4994 0.8519 0.4940 0.044 Uiso 1 1 calc R
H61B H 0.4515 0.8077 0.4182 0.044 Uiso 1 1 calc R
H61C H 0.5298 0.7516 0.4511 0.044 Uiso 1 1 calc R
C61A C 0.25691(16) 0.24771(14) 0.09270(9) 0.0291(4) Uani 1 1 d .
H61D H 0.2350 0.1816 0.0744 0.044 Uiso 1 1 calc R
H61E H 0.2191 0.2776 0.1297 0.044 Uiso 1 1 calc R
H61F H 0.3338 0.2564 0.1076 0.044 Uiso 1 1 calc R
Br1 Br 0.38888(13) 0.90320(6) 0.90121(5) 0.0976(4) Uani 0.50 1 d P
C101 C 0.4839(6) 0.9793(4) 0.9778(3) 0.0556(15) Uani 0.50 1 d P
C102 C 0.571(2) 0.9528(15) 0.9701(12) 0.129(8) Uani 0.50 1 d P
C103 C 0.6572(6) 1.0172(8) 1.0315(6) 0.078(3) Uani 0.50 1 d P
C105 C 0.5691(12) 0.9586(8) 0.9793(6) 0.047(2) Uani 0.50 1 d P
C104 C 0.3545(4) 0.9270(5) 0.9311(3) 0.0362(11) Uani 0.50 1 d P
C106 C 0.4776(7) 0.8983(4) 0.9157(3) 0.0509(14) Uani 0.50 1 d P
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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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'
Br Br -0.2901 2.4595 '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
C11A Zr1A C4A 120.90(7) . .
C11A Zr1A C9A 118.22(7) . .
C4A Zr1A C9A 84.86(7) . .
C11A Zr1A C10A 139.46(7) . .
C4A Zr1A C10A 90.09(7) . .
C9A Zr1A C10A 32.86(7) . .
C11A Zr1A C5A 141.75(7) . .
C4A Zr1A C5A 32.74(7) . .
C9A Zr1A C5A 91.28(7) . .
C10A Zr1A C5A 78.37(7) . .
C11A Zr1A C8A 88.21(6) . .
C4A Zr1A C8A 112.47(7) . .
C9A Zr1A C8A 32.73(7) . .
C10A Zr1A C8A 53.90(7) . .
C5A Zr1A C8A 124.00(7) . .
C11A Zr1A C7A 86.79(6) . .
C4A Zr1A C7A 138.71(7) . .
C9A Zr1A C7A 54.08(7) . .
C10A Zr1A C7A 53.83(7) . .
C5A Zr1A C7A 131.42(7) . .
C8A Zr1A C7A 32.23(6) . .
C11A Zr1A C6A 115.69(6) . .
C4A Zr1A C6A 121.16(7) . .
C9A Zr1A C6A 54.23(7) . .
C10A Zr1A C6A 32.42(7) . .
C5A Zr1A C6A 101.02(7) . .
C8A Zr1A C6A 53.80(6) . .
C7A Zr1A C6A 32.62(7) . .
C11A Zr1A C3A 90.80(6) . .
C4A Zr1A C3A 32.78(7) . .
C9A Zr1A C3A 111.77(7) . .
C10A Zr1A C3A 122.85(7) . .
C5A Zr1A C3A 53.88(7) . .
C8A Zr1A C3A 128.95(6) . .
C7A Zr1A C3A 161.04(6) . .
C6A Zr1A C3A 153.34(7) . .
C11A Zr1A C2A 89.07(6) . .
C4A Zr1A C2A 53.93(6) . .
C9A Zr1A C2A 138.72(7) . .
C10A Zr1A C2A 131.47(7) . .
C5A Zr1A C2A 53.56(7) . .
C8A Zr1A C2A 160.98(6) . .
C7A Zr1A C2A 165.97(6) . .
C6A Zr1A C2A 142.63(6) . .
C3A Zr1A C2A 32.27(6) . .
C11A Zr1A C1A 117.27(7) . .
C4A Zr1A C1A 53.87(7) . .
C9A Zr1A C1A 122.43(7) . .
C10A Zr1A C1A 101.80(7) . .
C5A Zr1A C1A 32.17(7) . .
C8A Zr1A C1A 154.42(7) . .
C7A Zr1A C1A 142.70(6) . .
C6A Zr1A C1A 111.29(7) . .
C3A Zr1A C1A 53.59(6) . .
C2A Zr1A C1A 32.32(6) . .
C11A Zr1A P1A 79.96(4) . .
C4A Zr1A P1A 127.60(5) . .
C9A Zr1A P1A 130.03(5) . .
C10A Zr1A P1A 102.36(5) . .
C5A Zr1A P1A 100.05(5) . .
C8A Zr1A P1A 115.88(5) . .
C7A Zr1A P1A 83.98(5) . .
C6A Zr1A P1A 75.81(5) . .
C3A Zr1A P1A 114.12(5) . .
C2A Zr1A P1A 82.10(4) . .
C1A Zr1A P1A 73.74(5) . .
C11B Zr1B C4B 121.34(8) . .
C11B Zr1B C9B 117.38(7) . .
C4B Zr1B C9B 84.32(9) . .
C11B Zr1B C5B 141.02(8) . .
C4B Zr1B C5B 32.91(9) . .
C9B Zr1B C5B 92.76(10) . .
C11B Zr1B C3B 90.79(7) . .
C4B Zr1B C3B 32.80(8) . .
C9B Zr1B C3B 110.14(9) . .
C5B Zr1B C3B 53.96(8) . .
C11B Zr1B C10B 140.68(8) . .
C4B Zr1B C10B 87.54(9) . .
C9B Zr1B C10B 33.04(7) . .
C5B Zr1B C10B 77.75(9) . .
C3B Zr1B C10B 120.22(9) . .
C11B Zr1B C8B 88.10(7) . .
C4B Zr1B C8B 113.17(9) . .
C9B Zr1B C8B 32.86(8) . .
C5B Zr1B C8B 125.53(9) . .
C3B Zr1B C8B 128.76(8) . .
C10B Zr1B C8B 54.21(7) . .
C11B Zr1B C2B 88.07(7) . .
C4B Zr1B C2B 53.85(9) . .
C9B Zr1B C2B 138.17(9) . .
C5B Zr1B C2B 53.47(9) . .
C3B Zr1B C2B 32.15(8) . .
C10B Zr1B C2B 131.15(8) . .
C8B Zr1B C2B 160.42(7) . .
C11B Zr1B C1B 115.66(8) . .
C4B Zr1B C1B 53.92(9) . .
C9B Zr1B C1B 124.34(9) . .
C5B Zr1B C1B 32.15(10) . .
C3B Zr1B C1B 53.50(7) . .
C10B Zr1B C1B 102.75(8) . .
C8B Zr1B C1B 156.16(9) . .
C2B Zr1B C1B 32.20(7) . .
C11B Zr1B C6B 118.46(7) . .
C4B Zr1B C6B 117.91(9) . .
C9B Zr1B C6B 54.00(8) . .
C5B Zr1B C6B 98.88(8) . .
C3B Zr1B C6B 150.37(8) . .
C10B Zr1B C6B 32.13(8) . .
C8B Zr1B C6B 53.77(7) . .
C2B Zr1B C6B 142.95(7) . .
C1B Zr1B C6B 111.16(7) . .
C11B Zr1B C7B 88.80(7) . .
C4B Zr1B C7B 137.58(9) . .
C9B Zr1B C7B 54.03(8) . .
C5B Zr1B C7B 130.05(8) . .
C3B Zr1B C7B 160.99(8) . .
C10B Zr1B C7B 53.82(8) . .
C8B Zr1B C7B 32.24(7) . .
C2B Zr1B C7B 166.60(8) . .
C1B Zr1B C7B 142.00(7) . .
C6B Zr1B C7B 32.60(7) . .
C11B Zr1B P1B 77.68(4) . .
C4B Zr1B P1B 129.33(7) . .
C9B Zr1B P1B 131.46(6) . .
C5B Zr1B P1B 101.35(8) . .
C3B Zr1B P1B 115.74(6) . .
C10B Zr1B P1B 105.56(6) . .
C8B Zr1B P1B 113.97(5) . .
C2B Zr1B P1B 83.89(6) . .
C1B Zr1B P1B 75.42(7) . .
C6B Zr1B P1B 77.88(6) . .
C7B Zr1B P1B 82.72(5) . .
C18B Fe1B C12B 118.73(8) . .
C18B Fe1B C13B 99.26(8) . .
C12B Fe1B C13B 40.76(7) . .
C18B Fe1B C15B 152.67(8) . .
C12B Fe1B C15B 68.08(7) . .
C13B Fe1B C15B 68.09(8) . .
C18B Fe1B C19B 40.62(8) . .
C12B Fe1B C19B 152.24(8) . .
C13B Fe1B C19B 114.72(8) . .
C15B Fe1B C19B 121.05(8) . .
C18B Fe1B C17B 40.67(9) . .
C12B Fe1B C17B 108.77(8) . .
C13B Fe1B C17B 118.74(8) . .
C15B Fe1B C17B 166.53(8) . .
C19B Fe1B C17B 68.15(8) . .
C18B Fe1B C14B 114.45(8) . .
C12B Fe1B C14B 68.21(8) . .
C13B Fe1B C14B 40.40(8) . .
C15B Fe1B C14B 40.53(7) . .
C19B Fe1B C14B 101.06(8) . .
C17B Fe1B C14B 151.88(8) . .
C18B Fe1B C20B 67.87(8) . .
C12B Fe1B C20B 166.25(8) . .
C13B Fe1B C20B 152.92(8) . .
C15B Fe1B C20B 112.15(8) . .
C19B Fe1B C20B 40.28(8) . .
C17B Fe1B C20B 67.60(8) . .
C14B Fe1B C20B 121.56(8) . .
C18B Fe1B C16B 67.82(8) . .
C12B Fe1B C16B 128.77(8) . .
C13B Fe1B C16B 157.97(8) . .
C15B Fe1B C16B 131.06(8) . .
C19B Fe1B C16B 67.72(8) . .
C17B Fe1B C16B 40.09(8) . .
C14B Fe1B C16B 160.83(8) . .
C20B Fe1B C16B 40.07(8) . .
C18B Fe1B C11B 158.56(8) . .
C12B Fe1B C11B 41.26(7) . .
C13B Fe1B C11B 69.59(7) . .
C15B Fe1B C11B 41.11(7) . .
C19B Fe1B C11B 160.59(8) . .
C17B Fe1B C11B 127.91(8) . .
C14B Fe1B C11B 69.44(7) . .
C20B Fe1B C11B 129.70(8) . .
C16B Fe1B C11B 115.99(7) . .
C15A Fe1A C12A 67.72(7) . .
C15A Fe1A C19A 119.43(8) . .
C12A Fe1A C19A 152.03(8) . .
C15A Fe1A C18A 151.47(8) . .
C12A Fe1A C18A 120.07(8) . .
C19A Fe1A C18A 40.39(8) . .
C15A Fe1A C14A 40.50(7) . .
C12A Fe1A C14A 67.71(8) . .
C19A Fe1A C14A 99.61(9) . .
C18A Fe1A C14A 113.72(8) . .
C15A Fe1A C13A 67.85(7) . .
C12A Fe1A C13A 40.21(8) . .
C19A Fe1A C13A 114.27(9) . .
C18A Fe1A C13A 99.84(8) . .
C14A Fe1A C13A 40.30(8) . .
C15A Fe1A C20A 110.86(8) . .
C12A Fe1A C20A 167.36(9) . .
C19A Fe1A C20A 40.21(9) . .
C18A Fe1A C20A 67.59(9) . .
C14A Fe1A C20A 120.02(9) . .
C13A Fe1A C20A 152.03(9) . .
C15A Fe1A C17A 167.95(8) . .
C12A Fe1A C17A 111.10(8) . .
C19A Fe1A C17A 67.63(9) . .
C18A Fe1A C17A 40.09(8) . .
C14A Fe1A C17A 151.20(8) . .
C13A Fe1A C17A 119.61(9) . .
C20A Fe1A C17A 67.46(9) . .
C15A Fe1A C11A 41.16(7) . .
C12A Fe1A C11A 41.13(7) . .
C19A Fe1A C11A 159.23(8) . .
C18A Fe1A C11A 159.95(8) . .
C14A Fe1A C11A 69.41(7) . .
C13A Fe1A C11A 69.28(7) . .
C20A Fe1A C11A 129.45(8) . .
C17A Fe1A C11A 129.99(8) . .
C15A Fe1A C16A 131.10(8) . .
C12A Fe1A C16A 130.95(9) . .
C19A Fe1A C16A 67.32(9) . .
C18A Fe1A C16A 67.25(9) . .
C14A Fe1A C16A 159.43(9) . .
C13A Fe1A C16A 158.99(9) . .
C20A Fe1A C16A 39.94(10) . .
C17A Fe1A C16A 40.05(9) . .
C11A Fe1A C16A 117.30(8) . .
C23A P1A C22A 103.33(9) . .
C23A P1A C21A 102.72(9) . .
C22A P1A C21A 102.30(9) . .
C23A P1A Zr1A 113.16(7) . .
C22A P1A Zr1A 112.01(6) . .
C21A P1A Zr1A 121.30(7) . .
C22B P1B C23B 102.53(14) . .
C22B P1B C21B 103.22(11) . .
C23B P1B C21B 102.59(12) . .
C22B P1B Zr1B 113.76(8) . .
C23B P1B Zr1B 114.40(9) . .
C21B P1B Zr1B 118.40(8) . .
C61B B1B C41B 114.07(15) . .
C61B B1B C31B 104.58(14) . .
C41B B1B C31B 111.45(13) . .
C61B B1B C51B 109.03(14) . .
C41B B1B C51B 103.64(13) . .
C31B B1B C51B 114.33(14) . .
C61A B1A C51A 113.17(15) . .
C61A B1A C31A 105.78(14) . .
C51A B1A C31A 111.58(14) . .
C61A B1A C41A 108.20(14) . .
C51A B1A C41A 104.83(14) . .
C31A B1A C41A 113.41(14) . .
C5A C1A C2A 108.05(18) . .
C5A C1A Zr1A 73.18(11) . .
C2A C1A Zr1A 73.64(10) . .
C5B C1B C2B 108.1(2) . .
C5B C1B Zr1B 72.93(14) . .
C2B C1B Zr1B 73.85(12) . .
C3A C2A C1A 108.18(18) . .
C3A C2A Zr1A 73.43(10) . .
C1A C2A Zr1A 74.04(10) . .
C3B C2B C1B 108.4(2) . .
C3B C2B Zr1B 73.25(12) . .
C1B C2B Zr1B 73.95(13) . .
C2A C3A C4A 107.87(18) . .
C2A C3A Zr1A 74.29(10) . .
C4A C3A Zr1A 72.54(11) . .
C2B C3B C4B 108.0(2) . .
C2B C3B Zr1B 74.60(12) . .
C4B C3B Zr1B 72.47(12) . .
C5A C4A C3A 107.68(18) . .
C5A C4A Zr1A 74.60(11) . .
C3A C4A Zr1A 74.69(11) . .
C3B C4B C5B 107.4(2) . .
C3B C4B Zr1B 74.73(12) . .
C5B C4B Zr1B 74.41(13) . .
C1A C5A C4A 108.19(19) . .
C1A C5A Zr1A 74.65(11) . .
C4A C5A Zr1A 72.65(11) . .
C1B C5B C4B 108.1(2) . .
C1B C5B Zr1B 74.92(13) . .
C4B C5B Zr1B 72.68(13) . .
C10A C6A C7A 107.70(18) . .
C10A C6A Zr1A 73.39(11) . .
C7A C6A Zr1A 73.68(10) . .
C10B C6B C7B 108.38(19) . .
C10B C6B Zr1B 73.24(12) . .
C7B C6B Zr1B 73.88(11) . .
C8A C7A C6A 108.20(18) . .
C8A C7A Zr1A 73.86(10) . .
C6A C7A Zr1A 73.70(10) . .
C8B C7B C6B 107.8(2) . .
C8B C7B Zr1B 73.07(12) . .
C6B C7B Zr1B 73.52(12) . .
C7A C8A C9A 108.35(18) . .
C7A C8A Zr1A 73.91(10) . .
C9A C8A Zr1A 72.70(10) . .
C7B C8B C9B 108.09(19) . .
C7B C8B Zr1B 74.70(11) . .
C9B C8B Zr1B 72.27(12) . .
C8A C9A C10A 107.39(18) . .
C8A C9A Zr1A 74.57(11) . .
C10A C9A Zr1A 74.15(11) . .
C8B C9B C10B 107.9(2) . .
C8B C9B Zr1B 74.88(12) . .
C10B C9B Zr1B 74.72(12) . .
C6A C10A C9A 108.33(18) . .
C6A C10A Zr1A 74.19(11) . .
C9A C10A Zr1A 73.00(11) . .
C6B C10B C9B 107.8(2) . .
C6B C10B Zr1B 74.63(12) . .
C9B C10B Zr1B 72.24(12) . .
C12A C11A C15A 103.64(15) . .
C12A C11A Fe1A 68.20(10) . .
C15A C11A Fe1A 68.14(10) . .
C12A C11A Zr1A 125.39(13) . .
C15A C11A Zr1A 126.52(12) . .
Fe1A C11A Zr1A 108.77(7) . .
C15B C11B C12B 104.03(15) . .
C15B C11B Fe1B 68.19(9) . .
C12B C11B Fe1B 67.84(9) . .
C15B C11B Zr1B 125.23(13) . .
C12B C11B Zr1B 127.82(13) . .
Fe1B C11B Zr1B 112.73(8) . .
C13B C12B C11B 110.01(16) . .
C13B C12B Fe1B 69.90(10) . .
C11B C12B Fe1B 70.90(10) . .
C13A C12A C11A 110.61(16) . .
C13A C12A Fe1A 70.37(11) . .
C11A C12A Fe1A 70.66(10) . .
C14B C13B C12B 107.89(16) . .
C14B C13B Fe1B 70.07(10) . .
C12B C13B Fe1B 69.34(10) . .
C12A C13A C14A 107.79(16) . .
C12A C13A Fe1A 69.42(11) . .
C14A C13A Fe1A 69.74(11) . .
C13A C14A C15A 107.68(17) . .
C13A C14A Fe1A 69.96(11) . .
C15A C14A Fe1A 69.34(11) . .
C13B C14B C15B 107.80(16) . .
C13B C14B Fe1B 69.53(10) . .
C15B C14B Fe1B 69.47(10) . .
C14B C15B C11B 110.26(17) . .
C14B C15B Fe1B 70.00(10) . .
C11B C15B Fe1B 70.70(9) . .
C14A C15A C11A 110.27(15) . .
C14A C15A Fe1A 70.16(10) . .
C11A C15A Fe1A 70.70(10) . .
C17B C16B C20B 107.97(18) . .
C17B C16B Fe1B 69.06(11) . .
C20B C16B Fe1B 69.75(11) . .
C20A C16A C17A 107.9(2) . .
C20A C16A Fe1A 69.28(13) . .
C17A C16A Fe1A 69.38(12) . .
C16B C17B C18B 107.98(18) . .
C16B C17B Fe1B 70.85(11) . .
C18B C17B Fe1B 69.00(11) . .
C18A C17A C16A 107.8(2) . .
C18A C17A Fe1A 69.33(11) . .
C16A C17A Fe1A 70.57(12) . .
C19B C18B C17B 108.17(18) . .
C19B C18B Fe1B 70.31(11) . .
C17B C18B Fe1B 70.33(11) . .
C17A C18A C19A 108.25(19) . .
C17A C18A Fe1A 70.58(11) . .
C19A C18A Fe1A 69.74(11) . .
C18B C19B C20B 107.72(19) . .
C18B C19B Fe1B 69.06(11) . .
C20B C19B Fe1B 70.58(11) . .
C20A C19A C18A 108.0(2) . .
C20A C19A Fe1A 70.44(12) . .
C18A C19A Fe1A 69.88(11) . .
C19B C20B C16B 108.15(18) . .
C19B C20B Fe1B 69.14(11) . .
C16B C20B Fe1B 70.18(11) . .
C19A C20A C16A 108.1(2) . .
C19A C20A Fe1A 69.35(12) . .
C16A C20A Fe1A 70.78(12) . .
C36B C31B C32B 112.17(15) . .
C36B C31B B1B 125.44(14) . .
C32B C31B B1B 121.32(15) . .
C32A C31A C36A 112.40(15) . .
C32A C31A B1A 126.89(16) . .
C36A C31A B1A 120.30(15) . .
F32B C32B C33B 115.38(15) . .
F32B C32B C31B 119.69(16) . .
C33B C32B C31B 124.92(16) . .
F32A C32A C33A 114.50(15) . .
F32A C32A C31A 121.10(15) . .
C33A C32A C31A 124.39(17) . .
F33B C33B C34B 119.38(17) . .
F33B C33B C32B 120.86(17) . .
C34B C33B C32B 119.73(16) . .
F33A C33A C34A 119.79(16) . .
F33A C33A C32A 120.28(17) . .
C34A C33A C32A 119.93(17) . .
F34B C34B C35B 120.73(17) . .
F34B C34B C33B 120.83(16) . .
C35B C34B C33B 118.41(16) . .
F34A C34A C33A 120.65(17) . .
F34A C34A C35A 120.56(18) . .
C33A C34A C35A 118.80(16) . .
F35B C35B C34B 120.24(15) . .
F35B C35B C36B 120.14(15) . .
C34B C35B C36B 119.54(16) . .
F35A C35A C34A 119.80(17) . .
F35A C35A C36A 120.93(17) . .
C34A C35A C36A 119.27(17) . .
F36B C36B C35B 113.80(14) . .
F36B C36B C31B 120.96(14) . .
C35B C36B C31B 125.20(15) . .
F36A C36A C35A 115.34(16) . .
F36A C36A C31A 119.44(15) . .
C35A C36A C31A 125.22(17) . .
C46B C41B C42B 112.81(16) . .
C46B C41B B1B 120.43(15) . .
C42B C41B B1B 126.70(16) . .
C42A C41A C46A 112.91(16) . .
C42A C41A B1A 127.78(15) . .
C46A C41A B1A 119.31(16) . .
F42B C42B C43B 114.75(16) . .
F42B C42B C41B 120.80(16) . .
C43B C42B C41B 124.45(18) . .
F42A C42A C43A 115.04(16) . .
F42A C42A C41A 120.63(16) . .
C43A C42A C41A 124.30(16) . .
F43B C43B C44B 120.47(18) . .
F43B C43B C42B 119.90(19) . .
C44B C43B C42B 119.62(17) . .
F43A C43A C44A 119.34(17) . .
F43A C43A C42A 120.97(16) . .
C44A C43A C42A 119.68(18) . .
F44B C44B C43B 120.73(19) . .
F44B C44B C45B 120.3(2) . .
C43B C44B C45B 118.98(17) . .
F44A C44A C45A 120.58(17) . .
F44A C44A C43A 120.43(18) . .
C45A C44A C43A 118.96(17) . .
F45B C45B C44B 119.61(17) . .
F45B C45B C46B 121.01(18) . .
C44B C45B C46B 119.38(18) . .
F45A C45A C44A 119.90(17) . .
F45A C45A C46A 120.68(17) . .
C44A C45A C46A 119.42(16) . .
F46B C46B C45B 116.16(16) . .
F46B C46B C41B 119.08(15) . .
C45B C46B C41B 124.75(17) . .
F46A C46A C45A 115.33(15) . .
F46A C46A C41A 120.07(16) . .
C45A C46A C41A 124.58(17) . .
C56B C51B C52B 112.77(15) . .
C56B C51B B1B 128.54(15) . .
C52B C51B B1B 118.64(15) . .
C56A C51A C52A 112.95(17) . .
C56A C51A B1A 126.85(16) . .
C52A C51A B1A 120.13(16) . .
F52B C52B C53B 115.19(15) . .
F52B C52B C51B 119.95(15) . .
C53B C52B C51B 124.85(17) . .
F52A C52A C53A 115.48(17) . .
F52A C52A C51A 119.56(16) . .
C53A C52A C51A 124.95(19) . .
F53B C53B C54B 120.09(16) . .
F53B C53B C52B 120.27(17) . .
C54B C53B C52B 119.64(16) . .
F53A C53A C54A 119.81(18) . .
F53A C53A C52A 120.80(19) . .
C54A C53A C52A 119.37(19) . .
F54B C54B C55B 120.80(17) . .
F54B C54B C53B 120.75(16) . .
C55B C54B C53B 118.45(16) . .
F54A C54A C55A 121.0(2) . .
F54A C54A C53A 120.23(19) . .
C55A C54A C53A 118.74(18) . .
F55B C55B C54B 119.29(15) . .
F55B C55B C56B 120.58(16) . .
C54B C55B C56B 120.14(16) . .
F55A C55A C54A 119.43(19) . .
F55A C55A C56A 120.5(2) . .
C54A C55A C56A 120.04(19) . .
F56B C56B C55B 115.39(15) . .
F56B C56B C51B 120.53(15) . .
C55B C56B C51B 124.08(16) . .
F56A C56A C51A 121.03(17) . .
F56A C56A C55A 115.03(18) . .
C51A C56A C55A 123.93(19) . .
C104 Br1 C106 116.6(5) . .
C104 Br1 C103 17.6(5) . 2_677
C106 Br1 C103 107.5(4) . 2_677
C104 Br1 C101 70.4(4) . .
C106 Br1 C101 50.6(3) . .
C103 Br1 C101 57.6(4) 2_677 .
C101 C101 C105 78.8(10) 2_677 .
C101 C101 C102 87.3(16) 2_677 .
C105 C101 C102 9.1(16) . .
C101 C101 C105 55.2(8) 2_677 2_677
C105 C101 C105 134.0(8) . 2_677
C102 C101 C105 142.4(19) . 2_677
C101 C101 C106 155.7(11) 2_677 .
C105 C101 C106 77.9(7) . .
C102 C101 C106 69.9(13) . .
C105 C101 C106 147.5(9) 2_677 .
C101 C101 C102 52.0(13) 2_677 2_677
C105 C101 C102 130.6(15) . 2_677
C102 C101 C102 139.3(8) . 2_677
C105 C101 C102 4.2(14) 2_677 2_677
C106 C101 C102 150.1(13) . 2_677
C101 C101 C103 110.2(10) 2_677 2_677
C105 C101 C103 166.3(8) . 2_677
C102 C101 C103 161.0(13) . 2_677
C105 C101 C103 55.9(9) 2_677 2_677
C106 C101 C103 91.6(6) . 2_677
C102 C101 C103 58.7(11) 2_677 2_677
C101 C101 C104 140.6(10) 2_677 .
C105 C101 C104 136.3(8) . .
C102 C101 C104 129.2(14) . .
C105 C101 C104 87.8(8) 2_677 .
C106 C101 C104 59.8(4) . .
C102 C101 C104 90.4(12) 2_677 .
C103 C101 C104 32.0(4) 2_677 .
C101 C101 Br1 165.7(10) 2_677 .
C105 C101 Br1 114.2(7) . .
C102 C101 Br1 106.0(14) . .
C105 C101 Br1 111.6(7) 2_677 .
C106 C101 Br1 36.2(4) . .
C102 C101 Br1 114.6(13) 2_677 .
C103 C101 Br1 56.0(5) 2_677 .
C104 C101 Br1 25.1(2) . .
C101 C102 C101 40.7(8) . 2_677
C101 C102 C106 64.0(15) . .
C101 C102 C106 104.4(17) 2_677 .
C101 C102 C103 109.0(15) . .
C101 C102 C103 68.7(10) 2_677 .
C106 C102 C103 173.0(17) . .
C104 C103 C105 124.2(8) 2_677 .
C104 C103 C102 128.7(11) 2_677 .
C105 C103 C102 5.8(13) . .
C104 C103 Br1 14.5(4) 2_677 2_677
C105 C103 Br1 113.8(6) . 2_677
C102 C103 Br1 119.0(9) . 2_677
C104 C103 C101 76.6(5) 2_677 2_677
C105 C103 C101 47.7(6) . 2_677
C102 C103 C101 52.7(8) . 2_677
Br1 C103 C101 66.4(3) 2_677 2_677
C101 C105 C101 46.0(8) . 2_677
C101 C105 C103 121.4(10) . .
C101 C105 C103 76.4(7) 2_677 .
C101 C105 C106 60.7(6) . .
C101 C105 C106 106.4(10) 2_677 .
C103 C105 C106 173.5(11) . .
Br1 C104 C103 147.9(8) . 2_677
Br1 C104 C106 37.5(4) . .
C103 C104 C106 121.4(7) 2_677 .
Br1 C104 C101 84.5(4) . .
C103 C104 C101 71.4(6) 2_677 .
C106 C104 C101 50.2(3) . .
Br1 C106 C101 93.2(5) . .
Br1 C106 C102 139.0(9) . .
C101 C106 C102 46.1(8) . .
Br1 C106 C105 134.6(6) . .
C101 C106 C105 41.4(6) . .
C102 C106 C105 5.6(13) . .
Br1 C106 C104 25.9(3) . .
C101 C106 C104 70.0(4) . .
C102 C106 C104 115.8(9) . .
C105 C106 C104 110.7(6) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zr1A C11A 2.2397(18) .
Zr1A C4A 2.4907(19) .
Zr1A C9A 2.4918(18) .
Zr1A C10A 2.5066(19) .
Zr1A C5A 2.516(2) .
Zr1A C8A 2.5158(18) .
Zr1A C7A 2.5164(17) .
Zr1A C6A 2.5167(18) .
Zr1A C3A 2.5184(18) .
Zr1A C2A 2.5294(17) .
Zr1A C1A 2.5345(18) .
Zr1A P1A 2.7118(5) .
Zr1B C11B 2.2398(18) .
Zr1B C4B 2.480(2) .
Zr1B C9B 2.480(2) .
Zr1B C5B 2.502(2) .
Zr1B C3B 2.509(2) .
Zr1B C10B 2.512(2) .
Zr1B C8B 2.514(2) .
Zr1B C2B 2.526(2) .
Zr1B C1B 2.527(2) .
Zr1B C6B 2.530(2) .
Zr1B C7B 2.535(2) .
Zr1B P1B 2.6992(5) .
Fe1B C18B 2.0337(18) .
Fe1B C12B 2.0391(18) .
Fe1B C13B 2.0465(18) .
Fe1B C15B 2.0465(17) .
Fe1B C19B 2.0502(19) .
Fe1B C17B 2.0513(19) .
Fe1B C14B 2.0535(18) .
Fe1B C20B 2.0692(19) .
Fe1B C16B 2.0748(18) .
Fe1B C11B 2.0804(16) .
Fe1A C15A 2.0475(18) .
Fe1A C12A 2.0488(18) .
Fe1A C19A 2.052(2) .
Fe1A C18A 2.0539(19) .
Fe1A C14A 2.0583(19) .
Fe1A C13A 2.0612(19) .
Fe1A C20A 2.066(2) .
Fe1A C17A 2.070(2) .
Fe1A C11A 2.0822(17) .
Fe1A C16A 2.086(2) .
P1A C23A 1.8180(19) .
P1A C22A 1.8193(18) .
P1A C21A 1.824(2) .
P1B C22B 1.816(2) .
P1B C23B 1.820(3) .
P1B C21B 1.820(2) .
F32B C32B 1.361(2) .
F32A C32A 1.361(2) .
F33B C33B 1.349(2) .
F33A C33A 1.347(2) .
F34B C34B 1.338(2) .
F34A C34A 1.347(2) .
F35B C35B 1.346(2) .
F35A C35A 1.344(2) .
F36B C36B 1.3553(18) .
F36A C36A 1.353(2) .
F42B C42B 1.353(2) .
F42A C42A 1.3558(19) .
F43B C43B 1.345(2) .
F43A C43A 1.349(2) .
F44B C44B 1.347(2) .
F44A C44A 1.346(2) .
F45B C45B 1.351(2) .
F45A C45A 1.346(2) .
F46B C46B 1.356(2) .
F46A C46A 1.353(2) .
F52B C52B 1.361(2) .
F52A C52A 1.358(2) .
F53B C53B 1.350(2) .
F53A C53A 1.351(2) .
F54B C54B 1.3424(19) .
F54A C54A 1.342(2) .
F55B C55B 1.350(2) .
F55A C55A 1.350(2) .
F56B C56B 1.353(2) .
F56A C56A 1.353(2) .
B1B C61B 1.642(3) .
B1B C41B 1.651(3) .
B1B C31B 1.653(2) .
B1B C51B 1.658(2) .
B1A C61A 1.639(3) .
B1A C51A 1.656(3) .
B1A C31A 1.660(3) .
B1A C41A 1.660(3) .
C1A C5A 1.399(3) .
C1A C2A 1.409(3) .
C1B C5B 1.393(4) .
C1B C2B 1.401(3) .
C2A C3A 1.403(3) .
C2B C3B 1.394(3) .
C3A C4A 1.414(3) .
C3B C4B 1.409(4) .
C4A C5A 1.411(3) .
C4B C5B 1.411(4) .
C6A C10A 1.402(3) .
C6A C7A 1.414(3) .
C6B C10B 1.395(4) .
C6B C7B 1.421(3) .
C7A C8A 1.397(3) .
C7B C8B 1.402(3) .
C8A C9A 1.411(3) .
C8B C9B 1.413(3) .
C9A C10A 1.414(3) .
C9B C10B 1.420(3) .
C11A C12A 1.452(2) .
C11A C15A 1.452(2) .
C11B C15B 1.450(2) .
C11B C12B 1.452(3) .
C12B C13B 1.423(3) .
C12A C13A 1.413(3) .
C13B C14B 1.416(3) .
C13A C14A 1.419(3) .
C14A C15A 1.421(3) .
C14B C15B 1.420(3) .
C16B C17B 1.414(3) .
C16B C20B 1.420(3) .
C16A C20A 1.418(3) .
C16A C17A 1.423(3) .
C17B C18B 1.420(3) .
C17A C18A 1.414(3) .
C18B C19B 1.418(3) .
C18A C19A 1.417(3) .
C19B C20B 1.419(3) .
C19A C20A 1.416(3) .
C31B C36B 1.389(2) .
C31B C32B 1.394(2) .
C31A C32A 1.391(2) .
C31A C36A 1.393(2) .
C32B C33B 1.381(3) .
C32A C33A 1.385(3) .
C33B C34B 1.381(3) .
C33A C34A 1.370(3) .
C34B C35B 1.373(2) .
C34A C35A 1.374(3) .
C35B C36B 1.386(2) .
C35A C36A 1.378(3) .
C41B C46B 1.387(2) .
C41B C42B 1.389(2) .
C41A C42A 1.388(3) .
C41A C46A 1.392(2) .
C42B C43B 1.385(3) .
C42A C43A 1.383(3) .
C43B C44B 1.364(3) .
C43A C44A 1.373(3) .
C44B C45B 1.376(3) .
C44A C45A 1.370(3) .
C45B C46B 1.379(3) .
C45A C46A 1.383(3) .
C51B C56B 1.391(2) .
C51B C52B 1.392(2) .
C51A C56A 1.386(3) .
C51A C52A 1.391(3) .
C52B C53B 1.375(2) .
C52A C53A 1.376(3) .
C53B C54B 1.375(3) .
C53A C54A 1.371(3) .
C54B C55B 1.372(3) .
C54A C55A 1.371(3) .
C55B C56B 1.383(2) .
C55A C56A 1.386(3) .
Br1 C104 0.822(7) .
Br1 C106 1.143(8) .
Br1 C103 1.747(12) 2_677
Br1 C101 1.932(6) .
C101 C101 0.993(12) 2_677
C101 C105 1.135(16) .
C101 C102 1.20(3) .
C101 C105 1.355(15) 2_677
C101 C106 1.495(8) .
C101 C102 1.52(2) 2_677
C101 C103 1.781(10) 2_677
C101 C104 1.828(8) .
C102 C101 1.52(2) 2_677
C102 C106 1.56(3) .
C102 C103 1.63(3) .
C103 C104 0.996(11) 2_677
C103 C105 1.52(2) .
C103 Br1 1.747(12) 2_677
C103 C101 1.781(10) 2_677
C105 C101 1.355(15) 2_677
C105 C106 1.677(15) .
C104 C103 0.996(11) 2_677
C104 C106 1.681(9) .
