#------------------------------------------------------------------------------
#$Date: 2017-03-05 06:56:22 +0200 (Sun, 05 Mar 2017) $
#$Revision: 193752 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/54/46/1544633.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_1544633
loop_
_publ_author_name
'Jansze, Suzanne M.'
'Wise, Matthew D.'
'Vologzhanina, Anna V.'
'Scopelliti, Rosario'
'Severin, Kay'
_publ_section_title
;
 PdII2L4-type coordination cages up to three nanometers in size
;
_journal_issue                   3
_journal_name_full               'Chem. Sci.'
_journal_page_first              1901
_journal_paper_doi               10.1039/C6SC04732G
_journal_volume                  8
_journal_year                    2017
_chemical_formula_moiety
'C236 H256 B16 Fe8 N56 O48 Pd2, 4(B F4), 1.5(C6 H14 O), 8(C2 H3 N), 0.5(C2 H6 O S)'
_chemical_formula_sum            'C262 H304 B20 F16 Fe8 N64 O50 Pd2 S0.5'
_chemical_formula_weight         6345.50
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2016-08-19
_audit_creation_method
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_audit_update_record
;
2016-10-21 deposited with the CCDC.
2016-11-09 downloaded from the CCDC.
;
_cell_angle_alpha                105.440(4)
_cell_angle_beta                 91.132(3)
_cell_angle_gamma                90.267(3)
_cell_formula_units_Z            1
_cell_length_a                   21.3764(8)
_cell_length_b                   21.4422(9)
_cell_length_c                   23.5362(10)
_cell_measurement_reflns_used    14847
_cell_measurement_temperature    140.0(1)
_cell_measurement_theta_max      73.6340
_cell_measurement_theta_min      3.8550
_cell_volume                     10396.1(8)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      140.0(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0536
_diffrn_reflns_av_unetI/netI     0.0785
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.958
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            78249
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.958
_diffrn_reflns_theta_full        67.500
_diffrn_reflns_theta_max         76.743
_diffrn_reflns_theta_min         3.821
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    3.422
_exptl_absorpt_correction_T_max  0.200
_exptl_absorpt_correction_T_min  0.042
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Analytical numeric absorption correction using a multifaceted crystal
            model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.014
_exptl_crystal_description       prism
_exptl_crystal_F_000             3276
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: MeCN/DMSo / isopropyl ether '
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.19
_refine_diff_density_max         1.106
_refine_diff_density_min         -2.069
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1998
_refine_ls_number_reflns         41971
_refine_ls_number_restraints     119
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.1317
_refine_ls_R_factor_gt           0.0979
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0100P)²+60.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2092
_refine_ls_wR_factor_ref         0.2274
_reflns_Friedel_coverage         0.000
_reflns_number_gt                28354
_reflns_number_total             41971
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6sc04732g2.cif
_cod_data_source_block           3
_cod_depositor_comments
'Adding full bibliography for 1544629--1544635.cif.'
_cod_original_cell_volume        10396.1(7)
_cod_original_formula_sum        'C262 H304 B20 F16 Fe8 N64 O50 Pd2 S0.50'
_cod_database_code               1544633
_shelxl_version_number           2014-3
_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.
;
_olex2_refinement_description
;
1. Others
 Fixed Sof: O204(0.5) N1S(0.5) N3S(0.5) C1S(0.5) C212(0.5) H21A(0.5) H21B(0.5)
 H21C(0.5) C5S(0.5) C6S(0.5) H6SA(0.5) H6SB(0.5) H6SC(0.5) C2S(0.5) H2SA(0.5)
 H2SB(0.5) H2SC(0.5) C218(0.5) H21D(0.5) H21E(0.5) H21F(0.5) C219(0.5)
 H219(0.5) C221(0.5) H221(0.5) C224(0.5) H22A(0.5) H22B(0.5) H22C(0.5)
 C225(0.5) H22D(0.5) H22E(0.5) H22F(0.5) F7(0.5) F8(0.5) F5(0.5) F6(0.5)
 C10S(0.5) H10O(0.5) H10P(0.5) H10Q(0.5) C9S(0.5) N5S(0.5) C12S(0.5) H12C(0.5)
 H12D(0.5) H12E(0.5) C11S(0.5) N6S(0.5) C25S(0.25) H25A(0.25) H25B(0.25)
 H25C(0.25) C24S(0.25) H24S(0.25) C23S(0.25) H23A(0.25) H23B(0.25) H23C(0.25)
 O0AA(0.25) C22S(0.25) H22G(0.25) H22H(0.25) H22I(0.25) C21S(0.25) H21S(0.25)
 C26S(0.25) H26A(0.25) H26B(0.25) H26C(0.25) C19S(0.25) H19A(0.25) H19B(0.25)
 H19C(0.25) S1S(0.25) C20S(0.25) H20A(0.25) H20B(0.25) H20C(0.25) O3S(0.25)
 F8A(0.5) F5A(0.5) F6A(0.5) F7A(0.5)
 Fixed Uiso: H3A(0.072) H3B(0.072) H4A(0.147) H4B(0.147) H5(0.117) H6A(0.069)
 H6B(0.069) H9A(0.073) H9B(0.073) H10A(0.078) H10B(0.078) H11A(0.076)
 H11B(0.076) H12A(0.074) H12B(0.074) H15A(0.073) H15B(0.073) H16A(0.084)
 H16B(0.084) H17A(0.083) H17B(0.083) H18A(0.071) H18B(0.071) H19(0.061)
 H21(0.085) H22(0.089) H23(0.073) H25(0.076) H26(0.076) H28(0.067) H29(0.069)
 H30A(0.075) H30B(0.075) H33(0.107) H39A(0.082) H39B(0.082) H40A(0.136)
 H40B(0.136) H41A(0.11) H41B(0.11) H42A(0.095) H42B(0.095) H45A(0.075)
 H45B(0.075) H46A(0.093) H46B(0.093) H47A(0.099) H47B(0.099) H48A(0.084)
 H48B(0.084) H51A(0.099) H51B(0.099) H52A(0.148) H52B(0.148) H53A(0.173)
 H53B(0.173) H54A(0.093) H54B(0.093) H55(0.062) H57(0.079) H58(0.083)
 H59(0.069) H62A(0.067) H62B(0.067) H63A(0.082) H63B(0.082) H64A(0.075)
 H64B(0.075) H65A(0.067) H65B(0.067) H68A(0.069) H68B(0.069) H69A(0.089)
 H69B(0.089) H70A(0.08) H70B(0.08) H71A(0.067) H71B(0.067) H74A(0.068)
 H74B(0.068) H75A(0.126) H75B(0.126) H76A(0.103) H76B(0.103) H77A(0.069)
 H77B(0.069) H78(0.057) H80(0.066) H81(0.066) H82(0.059) H84(0.079) H85(0.083)
 H87(0.103) H88(0.098) H89A(0.078) H89B(0.078) H91(0.078) H92(0.076) H94(0.081)
 H95(0.082) H98A(0.07) H98B(0.07) H99A(0.079) H99B(0.079) H10C(0.085)
 H10D(0.085) H10E(0.087) H10F(0.087) H10G(0.1) H10H(0.1) H10I(0.142)
 H10J(0.142) H10K(0.141) H10L(0.141) H10M(0.091) H10N(0.091) H11C(0.082)
 H11D(0.082) H11E(0.092) H11F(0.092) H11G(0.093) H11H(0.093) H11I(0.085)
 H11J(0.085) H114(0.063) H116(0.074) H117(0.079) H118(0.069) H4SA(0.154)
 H4SB(0.154) H4SC(0.154) H8SA(0.149) H8SB(0.149) H8SC(0.149) H21A(0.082)
 H21B(0.082) H21C(0.082) H6SA(0.098) H6SB(0.098) H6SC(0.098) H2SA(0.098)
 H2SB(0.098) H2SC(0.098) H21D(0.104) H21E(0.104) H21F(0.104) H219(0.071)
 H221(0.101) H22A(0.142) H22B(0.142) H22C(0.142) H22D(0.153) H22E(0.153)
 H22F(0.153) F7(0.08) F8(0.08) B6(0.08) F5(0.08) F6(0.08) H10O(0.129)
 H10P(0.129) H10Q(0.129) H12C(0.132) H12D(0.132) H12E(0.132) H25A(0.059)
 H25B(0.059) H25C(0.059) H24S(0.087) H23A(0.092) H23B(0.092) H23C(0.092)
 H22G(0.094) H22H(0.094) H22I(0.094) H21S(0.099) H26A(0.123) H26B(0.123)
 H26C(0.123) H19A(0.257) H19B(0.257) H19C(0.257) H20A(0.257) H20B(0.257)
 H20C(0.257) F8A(0.08) F5A(0.08) F6A(0.08) F7A(0.08)
 Fixed X: H3A(0.6401) H3B(0.6073) H4A(0.7137) H4B(0.6954) H5(0.7943)
 H6A(0.7768) H6B(0.761) H9A(0.4915) H9B(0.4422) H10A(0.4854) H10B(0.4855)
 H11A(0.5915) H11B(0.582) H12A(0.5907) H12B(0.6497) H15A(0.4109) H15B(0.4573)
 H16A(0.431) H16B(0.432) H17A(0.5196) H17B(0.5431) H18A(0.5983) H18B(0.5343)
 H19(0.7283) H21(0.7694) H22(0.843) H23(0.8596) H25(0.3574) H26(0.2777)
 H28(0.3772) H29(0.4577) H30A(0.225) H30B(0.2683) H33(0.3299) H39A(0.3368)
 H39B(0.3784) H40A(0.4538) H40B(0.4289) H41A(0.3816) H41B(0.4516) H42A(0.3708)
 H42B(0.4217) H45A(0.2686) H45B(0.201) H46A(0.2674) H46B(0.3197) H47A(0.2693)
 H47B(0.2042) H48A(0.2356) H48B(0.3068) H51A(0.0619) H51B(0.028) H52A(0.0237)
 H52B(-0.0298) H53A(-0.0107) H53B(0.0008) H54A(0.0717) H54B(0.0962) H55(0.2032)
 H57(0.1817) H58(0.1601) H59(0.1587) H62A(0.4833) H62B(0.4479) H63A(0.5403)
 H63B(0.5481) H64A(0.6062) H64B(0.6378) H65A(0.6134) H65B(0.6335) H68A(0.2836)
 H68B(0.2678) H69A(0.2783) H69B(0.3397) H70A(0.3627) H70B(0.3354) H71A(0.4416)
 H71B(0.449) H74A(0.3161) H74B(0.3546) H75A(0.414) H75B(0.3491) H76A(0.3829)
 H76B(0.4331) H77A(0.5053) H77B(0.4742) H78(0.6767) H80(0.575) H81(0.666)
 H82(0.7609) H84(0.2172) H85(0.1251) H87(0.2038) H88(0.2971) H89A(0.0602)
 H89B(0.0796) H91(0.0695) H92(0.067) H94(0.1183) H95(0.1221) H98A(0.0431)
 H98B(0.1151) H99A(0.06) H99B(0.0088) H10C(0.1375) H10D(0.0817) H10E(0.1127)
 H10F(0.039) H10G(-0.121) H10H(-0.0882) H10I(-0.1853) H10J(-0.1339) H10K(-
 0.1652) H10L(-0.1699) H10M(-0.0917) H10N(-0.0693) H11C(0.2332) H11D(0.2046)
 H11E(0.3067) H11F(0.3067) H11G(0.3104) H11H(0.2438) H11I(0.2208) H11J(0.2674)
 H114(0.1483) H116(-0.0373) H117(-0.0382) H118(0.0549) H4SA(0.3849)
 H4SB(0.3331) H4SC(0.3327) H8SA(0.1339) H8SB(0.1931) H8SC(0.1262) H21A(0.0244)
 H21B(-0.0432) H21C(0.0179) H6SA(0.2976) H6SB(0.2516) H6SC(0.2258) H2SA(0.5463)
 H2SB(0.5458) H2SC(0.5323) H21D(-0.0097) H21E(-0.0617) H21F(0.0054) H219(-
 0.0188) H221(0.0861) H22A(0.1846) H22B(0.1932) H22C(0.1945) H22D(0.0528)
 H22E(0.0708) H22F(0.1225) H10O(0.2201) H10P(0.2363) H10Q(0.2764) H12C(0.2876)
 H12D(0.2256) H12E(0.2202) H25A(0.2259) H25B(0.2652) H25C(0.1937) H24S(0.2146)
 H23A(0.3053) H23B(0.3449) H23C(0.2703) H22G(0.37) H22H(0.3629) H22I(0.3946)
 H21S(0.2665) H26A(0.2335) H26B(0.3068) H26C(0.2643) H19A(0.5898) H19B(0.5429)
 H19C(0.562) H20A(0.4053) H20B(0.422) H20C(0.459)
 Fixed Y: H3A(0.1258) H3B(0.0569) H4A(0.0742) H4B(0.0063) H5(0.0691)
 H6A(0.063) H6B(-0.0098) H9A(0.2453) H9B(0.2027) H10A(0.2311) H10B(0.2973)
 H11A(0.2799) H11B(0.2878) H12A(0.1751) H12B(0.1976) H15A(-0.0875) H15B(-
 0.1219) H16A(-0.2056) H16B(-0.16) H17A(-0.2319) H17B(-0.1958) H18A(-0.1494)
 H18B(-0.1365) H19(0.0672) H21(-0.0869) H22(-0.1178) H23(-0.0525) H25(0.1443)
 H26(0.1662) H28(0.091) H29(0.0676) H30A(0.1339) H30B(0.1129) H33(0.3058)
 H39A(0.5992) H39B(0.6359) H40A(0.5646) H40B(0.5582) H41A(0.4682) H41B(0.464)
 H42A(0.4136) H42B(0.4573) H45A(0.7174) H45B(0.6985) H46A(0.7006) H46B(0.6605)
 H47A(0.5989) H47B(0.6092) H48A(0.5089) H48B(0.5323) H51A(0.5821) H51B(0.5866)
 H52A(0.4902) H52B(0.5144) H53A(0.448) H53B(0.4096) H54A(0.3991) H54B(0.3885)
 H55(0.791) H57(0.7362) H58(0.8416) H59(0.9209) H62A(0.384) H62B(0.3955)
 H63A(0.4044) H63B(0.4495) H64A(0.3707) H64B(0.3916) H65A(0.2954) H65B(0.274)
 H68A(0.2126) H68B(0.1373) H69A(0.149) H69B(0.1932) H70A(0.0889) H70B(0.059)
 H71A(0.063) H71B(0.1329) H74A(0.0833) H74B(0.131) H75A(0.0532) H75B(0.0157)
 H76A(-0.0338) H76B(-0.0438) H77A(0.0181) H77B(-0.023) H78(0.1037) H80(0.0097)
 H81(-0.0414) H82(-0.0177) H84(0.2107) H85(0.2622) H87(0.4315) H88(0.378)
 H89A(0.3531) H89B(0.4079) H91(0.3726) H92(0.4479) H94(0.589) H95(0.5137)
 H98A(0.6157) H98B(0.5951) H99A(0.5027) H99B(0.5114) H10C(0.4797) H10D(0.4273)
 H10E(0.4696) H10F(0.4701) H10G(0.7598) H10H(0.8207) H10I(0.7728) H10J(0.8042)
 H10K(0.7235) H10L(0.68) H10M(0.6321) H10N(0.6955) H11C(0.8208) H11D(0.8559)
 H11E(0.7701) H11F(0.8426) H11G(0.773) H11H(0.8079) H11I(0.7005) H11J(0.6773)
 H114(0.8335) H116(0.8505) H117(0.9328) H118(0.9619) H4SA(-0.2187) H4SB(-
 0.1662) H4SC(-0.2347) H8SA(0.1896) H8SB(0.1557) H8SC(0.1517) H21A(0.2526)
 H21B(0.2814) H21C(0.3262) H6SA(-0.1519) H6SB(-0.0915) H6SC(-0.1602)
 H2SA(0.2756) H2SB(0.3146) H2SC(0.3515) H21D(0.1802) H21E(0.1928) H21F(0.1659)
 H219(0.2919) H221(0.3618) H22A(0.3083) H22B(0.3744) H22C(0.3065) H22D(0.3888)
 H22E(0.3193) H22F(0.3758) H10O(0.1034) H10P(0.0282) H10Q(0.0811) H12C(0.2922)
 H12D(0.3148) H12E(0.2769) H25A(0.4144) H25B(0.4806) H25C(0.4811) H24S(0.4289)
 H23A(0.2453) H23B(0.2672) H23C(0.2614) H22G(0.3194) H22H(0.3958) H22I(0.3528)
 H21S(0.3472) H26A(0.5358) H26B(0.5207) H26C(0.4912) H19A(0.2873) H19B(0.3022)
 H19C(0.2292) H20A(0.3186) H20B(0.3344) H20C(0.3705)
 Fixed Z: H3A(0.5514) H3B(0.5454) H4A(0.5858) H4B(0.5417) H5(0.5316)
 H6A(0.4293) H6B(0.4303) H9A(0.3788) H9B(0.3321) H10A(0.2552) H10B(0.3065)
 H11A(0.3288) H11B(0.2634) H12A(0.2222) H12B(0.2663) H15A(0.334) H15B(0.3703)
 H16A(0.2895) H16B(0.2455) H17A(0.233) H17B(0.2987) H18A(0.2335) H18B(0.2019)
 H19(0.1859) H21(0.2446) H22(0.1712) H23(0.1078) H25(0.438) H26(0.5045)
 H28(0.6158) H29(0.5498) H30A(0.5882) H30B(0.636) H33(0.7679) H39A(1.0213)
 H39B(0.9843) H40A(0.9718) H40B(1.0334) H41A(0.9932) H41B(0.9708) H42A(0.8992)
 H42B(0.8778) H45A(0.7722) H45B(0.7414) H46A(0.6654) H46B(0.6895) H47A(0.6054)
 H47B(0.6388) H48A(0.6452) H48B(0.6603) H51A(0.9619) H51B(0.9018) H52A(0.9577)
 H52B(0.9212) H53A(0.8442) H53B(0.8926) H54A(0.807) H54B(0.8685) H55(0.8917)
 H57(1.0387) H58(1.0879) H59(1.038) H62A(0.2327) H62B(0.1757) H63A(0.1306)
 H63B(0.1965) H64A(0.2232) H64B(0.17) H65A(0.1036) H65B(0.1615) H68A(0.0025)
 H68B(-0.007) H69A(-0.1009) H69B(-0.0827) H70A(-0.1406) H70B(-0.0906) H71A(-
 0.0718) H71B(-0.0835) H74A(0.2262) H74B(0.2794) H75A(0.2952) H75B(0.2766)
 H76A(0.1872) H76B(0.2349) H77A(0.2077) H77B(0.1466) H78(0.1039) H80(-0.0393)
 H81(-0.0796) H82(-0.0271) H84(0.206) H85(0.239) H87(0.235) H88(0.2031)
 H89A(0.2559) H89B(0.2248) H91(0.3611) H92(0.4523) H94(0.3787) H95(0.2864)
 H98A(0.7703) H98B(0.7638) H99A(0.7693) H99B(0.7214) H10C(0.6939) H10D(0.6792)
 H10E(0.5966) H10F(0.6079) H10G(0.6468) H10H(0.6319) H10I(0.58) H10J(0.548)
 H10K(0.4848) H10L(0.5297) H10M(0.4799) H10N(0.4618) H11C(0.6744) H11D(0.6277)
 H11E(0.6119) H11F(0.6057) H11G(0.512) H11H(0.5185) H11I(0.476) H11J(0.5204)
 H114(0.8043) H116(0.7805) H117(0.8695) H118(0.9239) H4SA(-0.0057) H4SB(0.0213)
 H4SC(0.0363) H8SA(0.0678) H8SB(0.0892) H8SC(0.1174) H21A(0.1349) H21B(0.1271)
 H21C(0.1326) H6SA(0.1624) H6SB(0.1727) H6SC(0.1771) H2SA(0.8489) H2SB(0.9171)
 H2SC(0.8673) H21D(-0.011) H21E(0.0387) H21F(0.0512) H219(0.0379) H221(0.091)
 H22A(0.0948) H22B(0.0762) H22C(0.0271) H22D(0.0075) H22E(-0.0336) H22F(-
 0.0163) H10O(0.3313) H10P(0.3192) H10Q(0.367) H12C(0.8783) H12D(0.8504)
 H12E(0.9003) H25A(0.5108) H25B(0.5306) H25C(0.5093) H24S(0.4182) H23A(0.3289)
 H23B(0.3895) H23C(0.3905) H22G(0.3095) H22H(0.3367) H22I(0.3753) H21S(0.3395)
 H26A(0.4368) H26B(0.4365) H26C(0.3787) H19A(0.5245) H19B(0.4761) H19C(0.4723)
 H20A(0.5746) H20B(0.5139) H20C(0.5735)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_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_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
Pd1 Pd 0.80910(2) 0.07067(2) 0.08688(2) 0.04557(11) Uani 1 1 d . . . . .
Fe1 Fe 0.57838(5) 0.04850(5) 0.35451(4) 0.0500(2) Uani 1 1 d . . . . .
Fe2 Fe 0.23074(5) 0.54464(5) 0.84323(5) 0.0519(3) Uani 1 1 d . . . . .
Fe3 Fe 0.44178(4) 0.17609(5) 0.11906(4) 0.0453(2) Uani 1 1 d . . . . .
Fe4 Fe 0.07456(5) 0.67883(5) 0.60473(5) 0.0534(3) Uani 1 1 d . . . . .
O1 O 0.7078(2) 0.0072(2) 0.32841(19) 0.0564(11) Uani 1 1 d . . . . .
O2 O 0.5325(2) 0.1001(2) 0.47293(19) 0.0569(11) Uani 1 1 d . . . . .
O3 O 0.6670(2) 0.0815(2) 0.2739(2) 0.0565(11) Uani 1 1 d . . . . .
O4 O 0.4654(2) 0.1206(2) 0.3949(2) 0.0581(11) Uani 1 1 d . . . . .
O5 O 0.6319(2) -0.0313(2) 0.24730(19) 0.0563(11) Uani 1 1 d . . . . .
O6 O 0.4687(2) 0.0126(2) 0.41111(19) 0.0545(11) Uani 1 1 d . . . . .
O7 O 0.3084(3) 0.4290(3) 0.8058(3) 0.106(2) Uani 1 1 d . U . . .
O8 O 0.2592(3) 0.6510(3) 0.9461(3) 0.096(2) Uani 1 1 d . . . . .
O9 O 0.2501(3) 0.4549(3) 0.7290(3) 0.0848(17) Uani 1 1 d . U . . .
O10 O 0.2275(3) 0.6841(3) 0.8612(3) 0.0902(18) Uani 1 1 d . U . . .
O11 O 0.1953(3) 0.4106(3) 0.7968(3) 0.0880(18) Uani 1 1 d . U . . .
O12 O 0.1500(3) 0.6425(3) 0.9133(3) 0.096(2) Uani 1 1 d . U . . .
O13 O 0.51659(19) 0.1157(2) 0.01770(19) 0.0512(10) Uani 1 1 d . . . . .
O14 O 0.3105(2) 0.2083(2) 0.1112(2) 0.0557(11) Uani 1 1 d . . . . .
O15 O 0.5768(2) 0.1649(2) 0.1078(2) 0.0528(11) Uani 1 1 d . . . . .
O16 O 0.3773(2) 0.2967(2) 0.1683(2) 0.0534(11) Uani 1 1 d . . . . .
O17 O 0.5202(2) 0.0622(2) 0.09749(19) 0.0522(11) Uani 1 1 d . . . . .
O18 O 0.3480(2) 0.2084(2) 0.2097(2) 0.0549(11) Uani 1 1 d . . . . .
O19 O 0.0313(3) 0.6190(3) 0.4856(2) 0.0836(18) Uani 1 1 d . . . . .
O20 O 0.0013(3) 0.7734(3) 0.6900(3) 0.100(2) Uani 1 1 d . U . . .
O21 O 0.0762(3) 0.5458(3) 0.5338(3) 0.0944(19) Uani 1 1 d . U . . .
O22 O 0.0747(3) 0.7146(2) 0.7334(2) 0.0782(17) Uani 1 1 d . . . . .
O23 O 0.1441(3) 0.6178(3) 0.5009(3) 0.100(2) Uani 1 1 d . U . . .
O24 O 0.1142(3) 0.7963(3) 0.6910(2) 0.0882(18) Uani 1 1 d . U . . .
N1 N 0.6644(3) 0.0286(3) 0.3710(2) 0.0535(13) Uani 1 1 d . . . . .
N2 N 0.5834(3) 0.0792(2) 0.4387(2) 0.0530(13) Uani 1 1 d . . . . .
N3 N 0.6132(3) 0.0988(3) 0.3072(2) 0.0526(13) Uani 1 1 d . . . . .
N4 N 0.5152(3) 0.1128(3) 0.3587(2) 0.0535(13) Uani 1 1 d . . . . .
N5 N 0.5841(3) -0.0238(3) 0.2868(2) 0.0546(13) Uani 1 1 d . . . . .
N6 N 0.5129(3) -0.0059(3) 0.3674(2) 0.0536(13) Uani 1 1 d . . . . .
N7 N 0.2980(4) 0.4878(3) 0.8474(3) 0.087(2) Uani 1 1 d . U . . .
N8 N 0.2746(3) 0.5894(3) 0.9139(3) 0.0656(17) Uani 1 1 d . . . . .
N9 N 0.2433(3) 0.5181(3) 0.7606(3) 0.0717(18) Uani 1 1 d . . . . .
N10 N 0.2341(4) 0.6236(3) 0.8213(3) 0.074(2) Uani 1 1 d . . . . .
N11 N 0.1798(3) 0.4706(3) 0.8324(3) 0.0663(17) Uani 1 1 d . . . . .
N12 N 0.1577(3) 0.5775(3) 0.8846(4) 0.085(2) Uani 1 1 d . . . . .
N13 N 0.7949(2) 0.0127(2) 0.1400(2) 0.0472(12) Uani 1 1 d . . . . .
N14 N 0.1816(2) 0.8640(2) 0.9592(2) 0.0485(12) Uani 1 1 d . . . . .
N15 N 0.4612(2) 0.1435(2) 0.0373(2) 0.0483(12) Uani 1 1 d . . . . .
N16 N 0.3613(2) 0.1788(3) 0.0814(2) 0.0511(13) Uani 1 1 d . . . . .
N17 N 0.5276(2) 0.2046(2) 0.1289(2) 0.0486(12) Uani 1 1 d . . . . .
N18 N 0.4324(2) 0.2672(3) 0.1499(2) 0.0512(13) Uani 1 1 d . . . . .
N19 N 0.4704(2) 0.0948(2) 0.1278(2) 0.0488(12) Uani 1 1 d . . . . .
N20 N 0.3951(2) 0.1673(3) 0.1852(2) 0.0515(13) Uani 1 1 d . . . . .
N21 N 0.0758(4) 0.5879(3) 0.5900(3) 0.088(2) Uani 1 1 d . . . . .
N22 N 0.0768(3) 0.6651(3) 0.6821(3) 0.0623(15) Uani 1 1 d . . . . .
N23 N 0.0187(3) 0.6629(3) 0.5383(3) 0.0651(16) Uani 1 1 d . . . . .
N24 N 0.0054(4) 0.7329(4) 0.6334(3) 0.095(3) Uani 1 1 d . . . . .
N25 N 0.1396(3) 0.6679(3) 0.5511(3) 0.0781(19) Uani 1 1 d . U . . .
N26 N 0.1276(3) 0.7517(3) 0.6377(3) 0.0732(19) Uani 1 1 d . . . . .
N27 N 0.7266(2) 0.0449(2) 0.0433(2) 0.0460(12) Uani 1 1 d . . . . .
N28 N 0.1094(2) 0.9002(2) 0.8686(2) 0.0478(12) Uani 1 1 d . . . . .
C1 C 0.6840(3) 0.0434(3) 0.4262(3) 0.0538(16) Uani 1 1 d . . . . .
C2 C 0.6347(3) 0.0692(3) 0.4661(3) 0.0521(15) Uani 1 1 d . . . . .
C3 C 0.6418(4) 0.0791(3) 0.5310(3) 0.0604(18) Uani 1 1 d . . . . .
H3A H 0.6401 0.1258 0.5514 0.072 Uiso 1 1 calc R . . . .
H3B H 0.6073 0.0569 0.5454 0.072 Uiso 1 1 calc R . . . .
C4 C 0.7028(5) 0.0525(7) 0.5441(4) 0.122(5) Uani 1 1 d . . . . .
H4A H 0.7137 0.0742 0.5858 0.147 Uiso 1 1 calc R . . . .
H4B H 0.6954 0.0063 0.5417 0.147 Uiso 1 1 calc R . . . .
C5 C 0.7551(5) 0.0554(6) 0.5125(4) 0.098(3) Uani 1 1 d . . . . .
H5 H 0.7943 0.0691 0.5316 0.117 Uiso 1 1 calc R . . . .
C6 C 0.7484(3) 0.0359(3) 0.4457(3) 0.0578(17) Uani 1 1 d . . . . .
H6A H 0.7768 0.0630 0.4293 0.069 Uiso 1 1 calc R . . . .
H6B H 0.7610 -0.0098 0.4303 0.069 Uiso 1 1 calc R . . . .
C7 C 0.5823(3) 0.1488(3) 0.3000(3) 0.0543(16) Uani 1 1 d . . . . .
C8 C 0.5263(3) 0.1588(3) 0.3328(3) 0.0540(16) Uani 1 1 d . . . . .
C9 C 0.4866(4) 0.2165(3) 0.3384(3) 0.0605(18) Uani 1 1 d . . . . .
H9A H 0.4915 0.2453 0.3788 0.073 Uiso 1 1 calc R . . . .
H9B H 0.4422 0.2027 0.3321 0.073 Uiso 1 1 calc R . . . .
C10 C 0.5037(4) 0.2535(4) 0.2943(3) 0.0651(19) Uani 1 1 d . . . . .
H10A H 0.4854 0.2311 0.2552 0.078 Uiso 1 1 calc R . . . .
H10B H 0.4855 0.2973 0.3065 0.078 Uiso 1 1 calc R . . . .
C11 C 0.5730(4) 0.2594(3) 0.2893(3) 0.0633(19) Uani 1 1 d . . . . .
H11A H 0.5915 0.2799 0.3288 0.076 Uiso 1 1 calc R . . . .
H11B H 0.5820 0.2878 0.2634 0.076 Uiso 1 1 calc R . . . .
C12 C 0.6036(4) 0.1930(3) 0.2640(3) 0.0618(18) Uani 1 1 d . . . . .
H12A H 0.5907 0.1751 0.2222 0.074 Uiso 1 1 calc R . . . .
H12B H 0.6497 0.1976 0.2663 0.074 Uiso 1 1 calc R . . . .
C13 C 0.5484(3) -0.0739(3) 0.2839(3) 0.0537(16) Uani 1 1 d . . . . .
C14 C 0.5031(3) -0.0619(3) 0.3294(3) 0.0522(15) Uani 1 1 d . . . . .
C15 C 0.4520(4) -0.1088(3) 0.3333(3) 0.0607(18) Uani 1 1 d . . . . .
H15A H 0.4109 -0.0875 0.3340 0.073 Uiso 1 1 calc R . . . .
H15B H 0.4573 -0.1219 0.3703 0.073 Uiso 1 1 calc R . . . .
C16 C 0.4537(4) -0.1695(4) 0.2798(3) 0.070(2) Uani 1 1 d . . . . .
H16A H 0.4310 -0.2056 0.2895 0.084 Uiso 1 1 calc R . . . .
H16B H 0.4320 -0.1600 0.2455 0.084 Uiso 1 1 calc R . . . .
C17 C 0.5201(4) -0.1900(4) 0.2636(4) 0.069(2) Uani 1 1 d . . . . .
H17A H 0.5196 -0.2319 0.2330 0.083 Uiso 1 1 calc R . . . .
H17B H 0.5431 -0.1958 0.2987 0.083 Uiso 1 1 calc R . . . .
C18 C 0.5537(4) -0.1382(3) 0.2400(3) 0.0595(18) Uani 1 1 d . . . . .
H18A H 0.5983 -0.1494 0.2335 0.071 Uiso 1 1 calc R . . . .
H18B H 0.5343 -0.1365 0.2019 0.071 Uiso 1 1 calc R . . . .
C19 C 0.7516(3) 0.0290(3) 0.1833(3) 0.0508(15) Uani 1 1 d . . . . .
H19 H 0.7283 0.0672 0.1859 0.061 Uiso 1 1 calc R . . . .
C20 C 0.7391(3) -0.0053(3) 0.2233(3) 0.0558(16) Uani 1 1 d . . . . .
C21 C 0.7754(4) -0.0612(4) 0.2179(4) 0.071(2) Uani 1 1 d . . . . .
H21 H 0.7694 -0.0869 0.2446 0.085 Uiso 1 1 calc R . . . .
C22 C 0.8194(4) -0.0796(4) 0.1749(4) 0.074(2) Uani 1 1 d . . . . .
H22 H 0.8430 -0.1178 0.1712 0.089 Uiso 1 1 calc R . . . .
C23 C 0.8285(3) -0.0408(4) 0.1369(3) 0.0611(18) Uani 1 1 d . . . . .
H23 H 0.8596 -0.0525 0.1078 0.073 Uiso 1 1 calc R . . . .
C24 C 0.4166(3) 0.1024(3) 0.4847(3) 0.0558(16) Uani 1 1 d . . . . .
C25 C 0.3621(4) 0.1325(4) 0.4740(3) 0.0637(19) Uani 1 1 d . . . . .
H25 H 0.3574 0.1443 0.4380 0.076 Uiso 1 1 calc R . . . .
C26 C 0.3144(4) 0.1458(3) 0.5138(3) 0.0634(18) Uani 1 1 d . . . . .
H26 H 0.2777 0.1662 0.5045 0.076 Uiso 1 1 calc R . . . .
C27 C 0.3186(4) 0.1300(3) 0.5676(3) 0.0575(17) Uani 1 1 d . . . . .
C28 C 0.3726(3) 0.1015(3) 0.5793(3) 0.0559(16) Uani 1 1 d . . . . .
H28 H 0.3772 0.0910 0.6158 0.067 Uiso 1 1 calc R . . . .
C29 C 0.4210(3) 0.0875(3) 0.5398(3) 0.0576(17) Uani 1 1 d . . . . .
H29 H 0.4577 0.0676 0.5498 0.069 Uiso 1 1 calc R . . . .
C30 C 0.2652(4) 0.1429(3) 0.6106(3) 0.0626(19) Uani 1 1 d . . . . .
H30A H 0.2250 0.1339 0.5882 0.075 Uiso 1 1 calc R . . . .
H30B H 0.2683 0.1129 0.6360 0.075 Uiso 1 1 calc R . . . .
C31 C 0.2648(3) 0.2114(3) 0.6493(3) 0.0581(17) Uani 1 1 d . . . . .
C32 C 0.3038(4) 0.2298(4) 0.6984(4) 0.086(3) Uani 1 1 d . . . . .
C33 C 0.3018(4) 0.2937(4) 0.7350(4) 0.089(3) Uani 1 1 d . . . . .
H33 H 0.3299 0.3058 0.7679 0.107 Uiso 1 1 calc R . . . .
C34 C 0.2608(4) 0.3392(3) 0.7248(3) 0.0619(18) Uani 1 1 d . . . . .
C35 C 0.2225(5) 0.3206(4) 0.6745(4) 0.093(3) Uani 1 1 d . . . . .
C36 C 0.2242(5) 0.2561(4) 0.6373(4) 0.092(3) Uani 1 1 d . . . . .
C37 C 0.3358(4) 0.5012(4) 0.8936(4) 0.073(2) Uani 1 1 d . . . . .
C38 C 0.3226(3) 0.5643(3) 0.9319(3) 0.0557(16) Uani 1 1 d . . . . .
C39 C 0.3626(4) 0.5929(4) 0.9858(3) 0.068(2) Uani 1 1 d . . . . .
H39A H 0.3368 0.5992 1.0213 0.082 Uiso 1 1 calc R . . . .
H39B H 0.3784 0.6359 0.9843 0.082 Uiso 1 1 calc R . . . .
C40 C 0.4177(5) 0.5503(5) 0.9910(5) 0.113(4) Uani 1 1 d . . . . .
H40A H 0.4538 0.5646 0.9718 0.136 Uiso 1 1 calc R . . . .
H40B H 0.4289 0.5582 1.0334 0.136 Uiso 1 1 calc R . . . .
C41 C 0.4105(5) 0.4840(4) 0.9676(4) 0.091(3) Uani 1 1 d . . . . .
H41A H 0.3816 0.4682 0.9932 0.110 Uiso 1 1 calc R . . . .
H41B H 0.4516 0.4640 0.9708 0.110 Uiso 1 1 calc R . . . .
C42 C 0.3870(4) 0.4583(4) 0.9053(4) 0.079(3) Uani 1 1 d . . . . .
H42A H 0.3708 0.4136 0.8992 0.095 Uiso 1 1 calc R . . . .
H42B H 0.4217 0.4573 0.8778 0.095 Uiso 1 1 calc R . . . .
C43 C 0.2498(3) 0.5601(3) 0.7311(3) 0.0589(17) Uani 1 1 d . . . . .
C44 C 0.2419(3) 0.6241(3) 0.7678(3) 0.0551(16) Uani 1 1 d . . . . .
C45 C 0.2439(4) 0.6825(3) 0.7447(3) 0.0627(18) Uani 1 1 d . . . . .
H45A H 0.2686 0.7174 0.7722 0.075 Uiso 1 1 calc R . . . .
H45B H 0.2010 0.6985 0.7414 0.075 Uiso 1 1 calc R . . . .
C46 C 0.2741(4) 0.6647(4) 0.6840(4) 0.077(2) Uani 1 1 d . . . . .
H46A H 0.2674 0.7006 0.6654 0.093 Uiso 1 1 calc R . . . .
H46B H 0.3197 0.6605 0.6895 0.093 Uiso 1 1 calc R . . . .
C47 C 0.2499(5) 0.6052(4) 0.6443(4) 0.083(3) Uani 1 1 d . . . . .
H47A H 0.2693 0.5989 0.6054 0.099 Uiso 1 1 calc R . . . .
H47B H 0.2042 0.6092 0.6388 0.099 Uiso 1 1 calc R . . . .
C48 C 0.2626(4) 0.5454(4) 0.6671(3) 0.070(2) Uani 1 1 d . . . . .
H48A H 0.2356 0.5089 0.6452 0.084 Uiso 1 1 calc R . . . .
H48B H 0.3068 0.5323 0.6603 0.084 Uiso 1 1 calc R . . . .
C49 C 0.1240(4) 0.4755(3) 0.8563(3) 0.0603(18) Uani 1 1 d . . . . .
C50 C 0.1117(3) 0.5394(4) 0.8886(4) 0.066(2) Uani 1 1 d . . . . .
C51 C 0.0522(4) 0.5579(4) 0.9206(5) 0.082(3) Uani 1 1 d . . . . .
H51A H 0.0619 0.5821 0.9619 0.099 Uiso 1 1 calc R . . . .
H51B H 0.0280 0.5866 0.9018 0.099 Uiso 1 1 calc R . . . .
C52 C 0.0145(6) 0.5008(5) 0.9200(6) 0.124(5) Uani 1 1 d . . . . .
H52A H 0.0237 0.4902 0.9577 0.148 Uiso 1 1 calc R . . . .
H52B H -0.0298 0.5144 0.9212 0.148 Uiso 1 1 calc R . . . .
C53 C 0.0180(5) 0.4442(5) 0.8766(7) 0.144(6) Uani 1 1 d . . . . .
H53A H -0.0107 0.4480 0.8442 0.173 Uiso 1 1 calc R . . . .
H53B H 0.0008 0.4096 0.8926 0.173 Uiso 1 1 calc R . . . .
C54 C 0.0786(4) 0.4207(4) 0.8495(4) 0.077(2) Uani 1 1 d . . . . .
H54A H 0.0717 0.3991 0.8070 0.093 Uiso 1 1 calc R . . . .
H54B H 0.0962 0.3885 0.8685 0.093 Uiso 1 1 calc R . . . .
C55 C 0.1941(3) 0.8014(3) 0.9325(3) 0.0516(15) Uani 1 1 d . . . . .
H55 H 0.2032 0.7910 0.8917 0.062 Uiso 1 1 calc R . . . .
C56 C 0.1950(3) 0.7516(3) 0.9586(3) 0.0552(16) Uani 1 1 d . . . . .
C57 C 0.1818(4) 0.7685(4) 1.0179(3) 0.0656(19) Uani 1 1 d . . . . .
H57 H 0.1817 0.7362 1.0387 0.079 Uiso 1 1 calc R . . . .
C58 C 0.1688(4) 0.8307(4) 1.0471(3) 0.069(2) Uani 1 1 d . . . . .
H58 H 0.1601 0.8416 1.0879 0.083 Uiso 1 1 calc R . . . .
C59 C 0.1684(3) 0.8777(3) 1.0174(3) 0.0577(17) Uani 1 1 d . . . . .
H59 H 0.1587 0.9209 1.0380 0.069 Uiso 1 1 calc R . . . .
C60 C 0.5397(3) 0.2669(3) 0.1443(3) 0.0481(14) Uani 1 1 d . . . . .
C61 C 0.4831(3) 0.3037(3) 0.1616(3) 0.0486(14) Uani 1 1 d . . . . .
C62 C 0.4848(3) 0.3753(3) 0.1893(3) 0.0562(17) Uani 1 1 d . . . . .
H62A H 0.4833 0.3840 0.2327 0.067 Uiso 1 1 calc R . . . .
H62B H 0.4479 0.3955 0.1757 0.067 Uiso 1 1 calc R . . . .
C63 C 0.5440(4) 0.4040(3) 0.1725(4) 0.068(2) Uani 1 1 d . . . . .
H63A H 0.5403 0.4044 0.1306 0.082 Uiso 1 1 calc R . . . .
H63B H 0.5481 0.4495 0.1965 0.082 Uiso 1 1 calc R . . . .
C64 C 0.6013(3) 0.3690(3) 0.1809(4) 0.0623(19) Uani 1 1 d . . . . .
H64A H 0.6062 0.3707 0.2232 0.075 Uiso 1 1 calc R . . . .
H64B H 0.6378 0.3916 0.1700 0.075 Uiso 1 1 calc R . . . .
C65 C 0.6017(3) 0.2978(3) 0.1446(3) 0.0554(16) Uani 1 1 d . . . . .
H65A H 0.6134 0.2954 0.1036 0.067 Uiso 1 1 calc R . . . .
H65B H 0.6335 0.2740 0.1615 0.067 Uiso 1 1 calc R . . . .
C66 C 0.4156(3) 0.1366(3) -0.0021(3) 0.0481(14) Uani 1 1 d . . . . .
C67 C 0.3578(3) 0.1618(3) 0.0244(3) 0.0497(15) Uani 1 1 d . . . . .
C68 C 0.3005(3) 0.1684(3) -0.0116(3) 0.0578(17) Uani 1 1 d . . . . .
H68A H 0.2836 0.2126 0.0025 0.069 Uiso 1 1 calc R . . . .
H68B H 0.2678 0.1373 -0.0070 0.069 Uiso 1 1 calc R . . . .
C69 C 0.3174(4) 0.1550(4) -0.0767(4) 0.074(2) Uani 1 1 d . . . . .
H69A H 0.2783 0.1490 -0.1009 0.089 Uiso 1 1 calc R . . . .
H69B H 0.3397 0.1932 -0.0827 0.089 Uiso 1 1 calc R . . . .
C70 C 0.3570(4) 0.0972(4) -0.0976(3) 0.067(2) Uani 1 1 d . . . . .
H70A H 0.3627 0.0889 -0.1406 0.080 Uiso 1 1 calc R . . . .
H70B H 0.3354 0.0590 -0.0906 0.080 Uiso 1 1 calc R . . . .
C71 C 0.4217(3) 0.1057(3) -0.0660(3) 0.0558(16) Uani 1 1 d . . . . .
H71A H 0.4416 0.0630 -0.0718 0.067 Uiso 1 1 calc R . . . .
H71B H 0.4490 0.1329 -0.0835 0.067 Uiso 1 1 calc R . . . .
C72 C 0.4482(3) 0.0718(3) 0.1690(3) 0.0493(15) Uani 1 1 d . . . . .
C73 C 0.3989(3) 0.1132(3) 0.2012(3) 0.0497(15) Uani 1 1 d . . . . .
C74 C 0.3584(3) 0.0941(3) 0.2439(3) 0.0570(17) Uani 1 1 d . . . . .
H74A H 0.3161 0.0833 0.2262 0.068 Uiso 1 1 calc R . . . .
H74B H 0.3546 0.1310 0.2794 0.068 Uiso 1 1 calc R . . . .
C75 C 0.3840(5) 0.0371(5) 0.2618(5) 0.105(4) Uani 1 1 d . . . . .
H75A H 0.4140 0.0532 0.2952 0.126 Uiso 1 1 calc R . . . .
H75B H 0.3491 0.0157 0.2766 0.126 Uiso 1 1 calc R . . . .
C76 C 0.4152(5) -0.0113(4) 0.2164(4) 0.086(3) Uani 1 1 d . . . . .
H76A H 0.3829 -0.0338 0.1872 0.103 Uiso 1 1 calc R . . . .
H76B H 0.4331 -0.0438 0.2349 0.103 Uiso 1 1 calc R . . . .
C77 C 0.4663(3) 0.0109(3) 0.1834(3) 0.0578(17) Uani 1 1 d . . . . .
H77A H 0.5053 0.0181 0.2077 0.069 Uiso 1 1 calc R . . . .
H77B H 0.4742 -0.0230 0.1466 0.069 Uiso 1 1 calc R . . . .
C78 C 0.6741(3) 0.0740(3) 0.0660(3) 0.0479(14) Uani 1 1 d . . . . .
H78 H 0.6767 0.1037 0.1039 0.057 Uiso 1 1 calc R . . . .
C79 C 0.6158(3) 0.0636(3) 0.0373(3) 0.0477(14) Uani 1 1 d . . . . .
C80 C 0.6136(3) 0.0191(3) -0.0180(3) 0.0547(16) Uani 1 1 d . . . . .
H80 H 0.5750 0.0097 -0.0393 0.066 Uiso 1 1 calc R . . . .
C81 C 0.6674(3) -0.0112(3) -0.0419(3) 0.0546(16) Uani 1 1 d . . . . .
H81 H 0.6660 -0.0414 -0.0796 0.066 Uiso 1 1 calc R . . . .
C82 C 0.7237(3) 0.0029(3) -0.0103(3) 0.0495(15) Uani 1 1 d . . . . .
H82 H 0.7609 -0.0177 -0.0271 0.059 Uiso 1 1 calc R . . . .
C83 C 0.2667(3) 0.2872(3) 0.1979(3) 0.0536(16) Uani 1 1 d . . . . .
C84 C 0.2149(3) 0.2561(4) 0.2108(4) 0.066(2) Uani 1 1 d . . . . .
H84 H 0.2172 0.2107 0.2060 0.079 Uiso 1 1 calc R . . . .
C85 C 0.1592(4) 0.2865(4) 0.2303(4) 0.069(2) Uani 1 1 d . . . . .
H85 H 0.1251 0.2622 0.2390 0.083 Uiso 1 1 calc R . . . .
C86 C 0.1536(3) 0.3518(3) 0.2370(3) 0.0619(19) Uani 1 1 d . . . . .
C87 C 0.2057(4) 0.3858(4) 0.2281(4) 0.086(3) Uani 1 1 d . . . . .
H87 H 0.2038 0.4315 0.2350 0.103 Uiso 1 1 calc R . . . .
C88 C 0.2617(4) 0.3535(4) 0.2088(4) 0.081(3) Uani 1 1 d . . . . .
H88 H 0.2971 0.3780 0.2031 0.098 Uiso 1 1 calc R . . . .
C89 C 0.0926(3) 0.3859(4) 0.2552(3) 0.065(2) Uani 1 1 d . . . . .
H89A H 0.0602 0.3531 0.2559 0.078 Uiso 1 1 calc R . . . .
H89B H 0.0796 0.4079 0.2248 0.078 Uiso 1 1 calc R . . . .
C90 C 0.0948(3) 0.4357(3) 0.3149(3) 0.0590(19) Uani 1 1 d . . . . .
C91 C 0.0793(4) 0.4167(3) 0.3643(3) 0.065(2) Uani 1 1 d . . . . .
H91 H 0.0695 0.3726 0.3611 0.078 Uiso 1 1 calc R . . . .
C92 C 0.0780(3) 0.4618(3) 0.4187(3) 0.0635(19) Uani 1 1 d . . . . .
H92 H 0.0670 0.4479 0.4523 0.076 Uiso 1 1 calc R . . . .
C93 C 0.0923(3) 0.5269(3) 0.4256(3) 0.0588(18) Uani 1 1 d . . . . .
C94 C 0.1083(4) 0.5449(4) 0.3754(3) 0.068(2) Uani 1 1 d . . . . .
H94 H 0.1183 0.5890 0.3787 0.081 Uiso 1 1 calc R . . . .
C95 C 0.1103(4) 0.5003(4) 0.3201(3) 0.069(2) Uani 1 1 d . . . . .
H95 H 0.1221 0.5137 0.2864 0.082 Uiso 1 1 calc R . . . .
C96 C 0.0789(4) 0.5602(3) 0.6320(3) 0.0616(19) Uani 1 1 d . . . . .
C97 C 0.0759(3) 0.6069(3) 0.6884(3) 0.0537(16) Uani 1 1 d . . . . .
C98 C 0.0735(3) 0.5881(3) 0.7439(3) 0.0579(17) Uani 1 1 d . . . . .
H98A H 0.0431 0.6157 0.7703 0.070 Uiso 1 1 calc R . . . .
H98B H 0.1151 0.5951 0.7638 0.070 Uiso 1 1 calc R . . . .
C99 C 0.0538(3) 0.5164(4) 0.7326(4) 0.0658(19) Uani 1 1 d . . . . .
H99A H 0.0600 0.5027 0.7693 0.079 Uiso 1 1 calc R . . . .
H99B H 0.0088 0.5114 0.7214 0.079 Uiso 1 1 calc R . . . .
C100 C 0.0924(4) 0.4733(3) 0.6833(4) 0.071(2) Uani 1 1 d . . . . .
H10C H 0.1375 0.4797 0.6939 0.085 Uiso 1 1 calc R . . . .
H10D H 0.0817 0.4273 0.6792 0.085 Uiso 1 1 calc R . . . .
C101 C 0.0798(4) 0.4892(3) 0.6247(4) 0.072(2) Uani 1 1 d . . . . .
H10E H 0.1127 0.4696 0.5966 0.087 Uiso 1 1 calc R . . . .
H10F H 0.0390 0.4701 0.6079 0.087 Uiso 1 1 calc R . . . .
C102 C -0.0338(4) 0.6911(3) 0.5423(3) 0.0623(19) Uani 1 1 d . . . . .
C103 C -0.0420(4) 0.7358(4) 0.5983(3) 0.070(2) Uani 1 1 d . . . . .
C104 C -0.0997(4) 0.7745(4) 0.6157(4) 0.084(3) Uani 1 1 d . . . . .
H10G H -0.1210 0.7598 0.6468 0.100 Uiso 1 1 calc R . . . .
H10H H -0.0882 0.8207 0.6319 0.100 Uiso 1 1 calc R . . . .
C105 C -0.1424(5) 0.7672(6) 0.5646(5) 0.118(4) Uani 1 1 d D U . . .
H10I H -0.1853 0.7728 0.5800 0.142 Uiso 1 1 calc R . . . .
H10J H -0.1339 0.8042 0.5480 0.142 Uiso 1 1 calc R . . . .
C106 C -0.1433(5) 0.7124(6) 0.5182(5) 0.117(4) Uani 1 1 d D U . . .
H10K H -0.1652 0.7235 0.4848 0.141 Uiso 1 1 calc R . . . .
H10L H -0.1699 0.6800 0.5297 0.141 Uiso 1 1 calc R . . . .
C107 C -0.0837(4) 0.6792(4) 0.4950(4) 0.076(2) Uani 1 1 d . U . . .
H10M H -0.0917 0.6321 0.4799 0.091 Uiso 1 1 calc R . . . .
H10N H -0.0693 0.6955 0.4618 0.091 Uiso 1 1 calc R . . . .
C108 C 0.1850(4) 0.7122(3) 0.5579(3) 0.065(2) Uani 1 1 d . . . . .
C109 C 0.1772(4) 0.7615(3) 0.6116(3) 0.0592(18) Uani 1 1 d . . . . .
C110 C 0.2232(4) 0.8152(3) 0.6321(3) 0.069(2) Uani 1 1 d . . . . .
H11C H 0.2332 0.8208 0.6744 0.082 Uiso 1 1 calc R . . . .
H11D H 0.2046 0.8559 0.6277 0.082 Uiso 1 1 calc R . . . .
C111 C 0.2817(4) 0.8021(4) 0.5980(3) 0.076(2) Uani 1 1 d . . . . .
H11E H 0.3067 0.7701 0.6119 0.092 Uiso 1 1 calc R . . . .
H11F H 0.3067 0.8426 0.6057 0.092 Uiso 1 1 calc R . . . .
C112 C 0.2700(4) 0.7768(4) 0.5325(4) 0.077(2) Uani 1 1 d . . . . .
H11G H 0.3104 0.7730 0.5120 0.093 Uiso 1 1 calc R . . . .
H11H H 0.2438 0.8079 0.5185 0.093 Uiso 1 1 calc R . . . .
C113 C 0.2372(4) 0.7111(4) 0.5172(4) 0.071(2) Uani 1 1 d . . . . .
H11I H 0.2208 0.7005 0.4760 0.085 Uiso 1 1 calc R . . . .
H11J H 0.2674 0.6773 0.5204 0.085 Uiso 1 1 calc R . . . .
C114 C 0.1096(3) 0.8532(3) 0.8174(3) 0.0527(16) Uani 1 1 d . . . . .
H114 H 0.1483 0.8335 0.8043 0.063 Uiso 1 1 calc R . . . .
C115 C 0.0561(3) 0.8322(3) 0.7827(3) 0.0558(16) Uani 1 1 d . . . . .
C116 C 0.0004(3) 0.8629(3) 0.8028(3) 0.0616(18) Uani 1 1 d . . . . .
H116 H -0.0373 0.8505 0.7805 0.074 Uiso 1 1 calc R . . . .
C117 C -0.0003(3) 0.9118(4) 0.8557(3) 0.066(2) Uani 1 1 d . . . . .
H117 H -0.0382 0.9328 0.8695 0.079 Uiso 1 1 calc R . . . .
C118 C 0.0552(3) 0.9291(3) 0.8878(3) 0.0577(17) Uani 1 1 d . . . . .
H118 H 0.0549 0.9619 0.9239 0.069 Uiso 1 1 calc R . . . .
B1 B 0.6847(4) 0.0145(4) 0.2698(3) 0.0540(18) Uani 1 1 d . . . . .
B2 B 0.4714(4) 0.0835(4) 0.4395(3) 0.0542(18) Uani 1 1 d . . . . .
B3 B 0.2532(4) 0.4096(4) 0.7662(4) 0.062(2) Uani 1 1 d . . . . .
B4 B 0.2081(4) 0.6796(4) 0.9204(4) 0.0577(19) Uani 1 1 d . . . . .
B1A B 0.5552(3) 0.1026(4) 0.0670(3) 0.0478(16) Uani 1 1 d . . . . .
B2A B 0.3276(4) 0.2500(4) 0.1714(4) 0.0545(18) Uani 1 1 d . . . . .
B3A B 0.0865(4) 0.5787(4) 0.4874(4) 0.059(2) Uani 1 1 d . . . . .
B4A B 0.0628(4) 0.7783(4) 0.7217(4) 0.062(2) Uani 1 1 d . . . . .
F207 F 0.1499(4) -0.0030(4) 0.1305(3) 0.179(4) Uani 1 1 d . . . . .
F203 F 0.2121(4) 0.0132(4) 0.2104(4) 0.166(3) Uani 1 1 d . . . . .
O204 O 0.0731(5) 0.2654(4) 0.0366(4) 0.055(2) Uani 0.5 1 d . . P . .
N4S N 0.1229(3) 0.0441(4) 0.0006(3) 0.089(2) Uani 1 1 d . . . . .
F201 F 0.1491(3) 0.0900(3) 0.1979(3) 0.130(2) Uani 1 1 d . . . . .
N1S N 0.4149(7) 0.2877(6) 0.8791(5) 0.063(3) Uani 0.5 1 d . . P . .
N3S N 0.2910(7) -0.1011(8) 0.2927(6) 0.081(4) Uani 0.5 1 d . . P . .
C3S C 0.4000(5) -0.1741(4) 0.0799(4) 0.084(3) Uani 1 1 d . . . . .
C4S C 0.3594(5) -0.2006(5) 0.0288(4) 0.103(3) Uani 1 1 d . . . . .
H4SA H 0.3849 -0.2187 -0.0057 0.154 Uiso 1 1 calc GR . . . .
H4SB H 0.3331 -0.1662 0.0213 0.154 Uiso 1 1 calc GR . . . .
H4SC H 0.3327 -0.2347 0.0363 0.154 Uiso 1 1 calc GR . . . .
C7S C 0.1334(4) 0.0920(4) 0.0350(4) 0.076(2) Uani 1 1 d . . . . .
C8S C 0.1479(5) 0.1524(4) 0.0813(5) 0.099(3) Uani 1 1 d . . . . .
H8SA H 0.1339 0.1896 0.0678 0.149 Uiso 1 1 calc GR . . . .
H8SB H 0.1931 0.1557 0.0892 0.149 Uiso 1 1 calc GR . . . .
H8SC H 0.1262 0.1517 0.1174 0.149 Uiso 1 1 calc GR . . . .
C1S C 0.4628(8) 0.2975(6) 0.8798(5) 0.047(3) Uani 0.5 1 d . . P . .
C212 C 0.0011(7) 0.2822(6) 0.1173(6) 0.055(3) Uani 0.5 1 d . . P . .
H21A H 0.0244 0.2526 0.1349 0.082 Uiso 0.5 1 calc GR . P . .
H21B H -0.0432 0.2814 0.1271 0.082 Uiso 0.5 1 calc GR . P . .
H21C H 0.0179 0.3262 0.1326 0.082 Uiso 0.5 1 calc GR . P . .
F202 F 0.2310(3) 0.0614(4) 0.1396(3) 0.148(3) Uani 1 1 d . . . . .
C5S C 0.2778(6) -0.1133(7) 0.2471(7) 0.057(3) Uani 0.5 1 d . . P . .
C6S C 0.2619(8) -0.1306(7) 0.1848(6) 0.065(4) Uani 0.5 1 d . . P . .
H6SA H 0.2976 -0.1519 0.1624 0.098 Uiso 0.5 1 calc GR . P . .
H6SB H 0.2516 -0.0915 0.1727 0.098 Uiso 0.5 1 calc GR . P . .
H6SC H 0.2258 -0.1602 0.1771 0.098 Uiso 0.5 1 calc GR . P . .
N2S N 0.4328(4) -0.1542(4) 0.1194(4) 0.104(3) Uani 1 1 d . . . . .
C2S C 0.5265(8) 0.3108(6) 0.8781(6) 0.065(4) Uani 0.5 1 d . . P . .
H2SA H 0.5463 0.2756 0.8489 0.098 Uiso 0.5 1 calc GR . P . .
H2SB H 0.5458 0.3146 0.9171 0.098 Uiso 0.5 1 calc GR . P . .
H2SC H 0.5323 0.3515 0.8673 0.098 Uiso 0.5 1 calc GR . P . .
C218 C -0.0168(6) 0.1945(7) 0.0315(8) 0.069(4) Uani 0.5 1 d . . P . .
H21D H -0.0097 0.1802 -0.0110 0.104 Uiso 0.5 1 calc GR . P . .
H21E H -0.0617 0.1928 0.0387 0.104 Uiso 0.5 1 calc GR . P . .
H21F H 0.0054 0.1659 0.0512 0.104 Uiso 0.5 1 calc GR . P . .
C219 C 0.0070(7) 0.2627(6) 0.0555(6) 0.059(4) Uani 0.5 1 d . . P . .
H219 H -0.0188 0.2919 0.0379 0.071 Uiso 0.5 1 calc R . P . .
C221 C 0.1056(9) 0.3336(9) 0.0550(9) 0.084(5) Uani 0.5 1 d . . P . .
H221 H 0.0861 0.3618 0.0910 0.101 Uiso 0.5 1 calc R . P . .
C224 C 0.1757(8) 0.3304(10) 0.0641(9) 0.095(6) Uani 0.5 1 d . . P . .
H22A H 0.1846 0.3083 0.0948 0.142 Uiso 0.5 1 calc GR . P . .
H22B H 0.1932 0.3744 0.0762 0.142 Uiso 0.5 1 calc GR . P . .
H22C H 0.1945 0.3065 0.0271 0.142 Uiso 0.5 1 calc GR . P . .
C225 C 0.0860(9) 0.3566(10) -0.0025(10) 0.102(7) Uani 0.5 1 d . . P . .
H22D H 0.0528 0.3888 0.0075 0.153 Uiso 0.5 1 calc GR . P . .
H22E H 0.0708 0.3193 -0.0336 0.153 Uiso 0.5 1 calc GR . P . .
H22F H 0.1225 0.3758 -0.0163 0.153 Uiso 0.5 1 calc GR . P . .
B5 B 0.1858(6) 0.0401(7) 0.1687(6) 0.099(4) Uani 1 1 d . . . . .
F7 F 0.3419(3) 0.7374(3) 0.1843(3) 0.080 Uiso 0.5 1 d D . P A 1
F8 F 0.2730(4) 0.7110(4) 0.1109(3) 0.080 Uiso 0.5 1 d D . P A 1
B6 B 0.3039(3) 0.6894(3) 0.1528(3) 0.080 Uiso 1 1 d D . . . .
F5 F 0.3407(3) 0.6397(3) 0.1244(3) 0.080 Uiso 0.5 1 d D . P A 1
F6 F 0.2683(4) 0.6676(4) 0.1909(4) 0.080 Uiso 0.5 1 d D . P A 1
C10S C 0.2346(9) 0.0697(9) 0.3494(7) 0.086(5) Uani 0.5 1 d D . P . .
H10O H 0.2201 0.1034 0.3313 0.129 Uiso 0.5 1 calc GR . P . .
H10P H 0.2363 0.0282 0.3192 0.129 Uiso 0.5 1 calc GR . P . .
H10Q H 0.2764 0.0811 0.3670 0.129 Uiso 0.5 1 calc GR . P . .
C9S C 0.1929(10) 0.0643(11) 0.3935(10) 0.106(8) Uani 0.5 1 d D . P . .
N5S N 0.1611(10) 0.0693(13) 0.4298(12) 0.163(12) Uani 0.5 1 d D . P . .
C12S C 0.2450(8) 0.3084(9) 0.8865(8) 0.088(6) Uani 0.5 1 d D . P . .
H12C H 0.2876 0.2922 0.8783 0.132 Uiso 0.5 1 calc GR . P . .
H12D H 0.2256 0.3148 0.8504 0.132 Uiso 0.5 1 calc GR . P . .
H12E H 0.2202 0.2769 0.9003 0.132 Uiso 0.5 1 calc GR . P . .
C11S C 0.2473(11) 0.3684(11) 0.9309(10) 0.106(7) Uani 0.5 1 d D U P . .
N6S N 0.2393(13) 0.4221(12) 0.9616(11) 0.170(10) Uani 0.5 1 d D U P . .
C25S C 0.2327(10) 0.4567(10) 0.5033(8) 0.039(5) Uiso 0.25 1 d D . P . .
H25A H 0.2259 0.4144 0.5108 0.059 Uiso 0.25 1 calc R . P . .
H25B H 0.2652 0.4806 0.5306 0.059 Uiso 0.25 1 calc R . P . .
H25C H 0.1937 0.4811 0.5093 0.059 Uiso 0.25 1 calc R . P . .
C24S C 0.2530(14) 0.4476(12) 0.4418(10) 0.073(8) Uiso 0.25 1 d D . P . .
H24S H 0.2146 0.4289 0.4182 0.087 Uiso 0.25 1 calc R . P . .
C23S C 0.3057(14) 0.2731(12) 0.3694(13) 0.062(7) Uiso 0.25 1 d D . P . .
H23A H 0.3053 0.2453 0.3289 0.092 Uiso 0.25 1 calc R . P . .
H23B H 0.3449 0.2672 0.3895 0.092 Uiso 0.25 1 calc R . P . .
H23C H 0.2703 0.2614 0.3905 0.092 Uiso 0.25 1 calc R . P . .
O0AA O 0.2991(13) 0.3982(13) 0.4205(11) 0.124(11) Uiso 0.25 1 d D . P . .
C22S C 0.3621(12) 0.3536(14) 0.3455(13) 0.062(7) Uiso 0.25 1 d D . P . .
H22G H 0.3700 0.3194 0.3095 0.094 Uiso 0.25 1 calc R . P . .
H22H H 0.3629 0.3958 0.3367 0.094 Uiso 0.25 1 calc R . P . .
H22I H 0.3946 0.3528 0.3753 0.094 Uiso 0.25 1 calc R . P . .
C21S C 0.3002(14) 0.3428(12) 0.3683(13) 0.083(10) Uiso 0.25 1 d D . P . .
H21S H 0.2665 0.3472 0.3395 0.099 Uiso 0.25 1 calc R . P . .
C26S C 0.2653(17) 0.5031(15) 0.4219(13) 0.082(10) Uiso 0.25 1 d D . P . .
H26A H 0.2335 0.5358 0.4368 0.123 Uiso 0.25 1 calc R . P . .
H26B H 0.3068 0.5207 0.4365 0.123 Uiso 0.25 1 calc R . P . .
H26C H 0.2643 0.4912 0.3787 0.123 Uiso 0.25 1 calc R . P . .
C19S C 0.553(3) 0.272(3) 0.499(3) 0.171(6) Uiso 0.25 1 d . . P . .
H19A H 0.5898 0.2873 0.5245 0.257 Uiso 0.25 1 calc GR . P . .
H19B H 0.5429 0.3022 0.4761 0.257 Uiso 0.25 1 calc GR . P . .
H19C H 0.5620 0.2292 0.4723 0.257 Uiso 0.25 1 calc GR . P . .
S1S S 0.4975(10) 0.2652(10) 0.5371(10) 0.171(6) Uiso 0.25 1 d D . P . .
C20S C 0.439(2) 0.330(2) 0.551(3) 0.171(6) Uiso 0.25 1 d D . P . .
H20A H 0.4053 0.3186 0.5746 0.257 Uiso 0.25 1 calc GR . P . .
H20B H 0.4220 0.3344 0.5139 0.257 Uiso 0.25 1 calc GR . P . .
H20C H 0.4590 0.3705 0.5735 0.257 Uiso 0.25 1 calc GR . P . .
O3S O 0.504(2) 0.251(2) 0.590(2) 0.171(6) Uiso 0.25 1 d . . P . .
F8A F 0.2434(5) 0.7074(5) 0.1542(4) 0.080 Uiso 0.5 1 d . . P A 2
F5A F 0.2884(5) 0.6303(5) 0.1323(4) 0.080 Uiso 0.5 1 d . . P A 2
F6A F 0.3039(5) 0.7140(5) 0.2037(4) 0.080 Uiso 0.5 1 d . . P A 2
F7A F 0.3207(5) 0.7144(5) 0.1128(4) 0.080 Uiso 0.5 1 d . . P A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd 0.1215 3.9337 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
10 7 -10 0.0912
4 6 11 0.1446
-5 -2 14 0.1115
-8 -5 12 0.1148
7 4 -13 0.0879
5 12 2 0.1825
5 -8 13 0.0691
-5 7 -13 0.1305
-3 11 -11 0.1378
-12 5 -7 0.1395
-11 -2 -8 0.2054
9 -11 2 0.1048
-14 2 1 0.1251
-14 -1 -2 0.1547
-7 9 7 0.1819
13 -4 4 0.0463
-4 -7 -10 0.2454
-12 -6 3 0.1557
1 -13 9 0.1216
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
N13 Pd1 N27 92.6(2) . .
N13 Pd1 N28 88.4(2) . 2_666
N14 Pd1 N13 173.6(2) 2_666 .
N14 Pd1 N27 87.4(2) 2_666 .
N14 Pd1 N28 91.5(2) 2_666 2_666
N27 Pd1 N28 178.0(2) . 2_666
N2 Fe1 N1 78.1(2) . .
N2 Fe1 N4 85.8(2) . .
N3 Fe1 N1 85.9(2) . .
N3 Fe1 N2 119.9(2) . .
N3 Fe1 N4 78.5(2) . .
N3 Fe1 N5 86.5(2) . .
N4 Fe1 N1 148.2(2) . .
N5 Fe1 N1 85.1(2) . .
N5 Fe1 N2 147.1(2) . .
N5 Fe1 N4 121.0(2) . .
N6 Fe1 N1 119.1(3) . .
N6 Fe1 N2 85.3(2) . .
N6 Fe1 N3 148.9(2) . .
N6 Fe1 N4 86.2(2) . .
N6 Fe1 N5 78.4(2) . .
N7 Fe2 N8 77.2(3) . .
N9 Fe2 N7 84.7(3) . .
N9 Fe2 N8 139.3(3) . .
N10 Fe2 N7 127.8(4) . .
N10 Fe2 N8 86.6(3) . .
N10 Fe2 N9 76.2(3) . .
N11 Fe2 N7 84.9(3) . .
N11 Fe2 N8 126.8(3) . .
N11 Fe2 N9 86.7(3) . .
N11 Fe2 N10 140.2(3) . .
N11 Fe2 N12 77.1(3) . .
N12 Fe2 N7 139.6(4) . .
N12 Fe2 N8 85.1(3) . .
N12 Fe2 N9 129.1(4) . .
N12 Fe2 N10 86.3(3) . .
N15 Fe3 N16 78.3(2) . .
N15 Fe3 N17 85.1(2) . .
N17 Fe3 N16 148.1(2) . .
N18 Fe3 N15 118.2(2) . .
N18 Fe3 N16 85.3(2) . .
N18 Fe3 N17 78.8(2) . .
N18 Fe3 N19 150.3(2) . .
N18 Fe3 N20 86.6(2) . .
N19 Fe3 N15 86.1(2) . .
N19 Fe3 N16 118.3(2) . .
N19 Fe3 N17 87.1(2) . .
N19 Fe3 N20 78.2(2) . .
N20 Fe3 N15 148.6(2) . .
N20 Fe3 N16 85.4(2) . .
N20 Fe3 N17 120.6(2) . .
N21 Fe4 N22 76.2(3) . .
N21 Fe4 N23 85.0(3) . .
N21 Fe4 N24 125.8(4) . .
N21 Fe4 N26 139.1(4) . .
N23 Fe4 N22 138.0(3) . .
N23 Fe4 N24 76.8(3) . .
N23 Fe4 N26 129.7(3) . .
N24 Fe4 N22 84.3(3) . .
N24 Fe4 N26 87.6(3) . .
N25 Fe4 N21 85.5(3) . .
N25 Fe4 N22 127.7(3) . .
N25 Fe4 N23 86.9(3) . .
N25 Fe4 N24 142.2(4) . .
N25 Fe4 N26 77.0(3) . .
N26 Fe4 N22 85.8(3) . .
N1 O1 B1 111.1(5) . .
N2 O2 B2 112.9(5) . .
N3 O3 B1 111.4(5) . .
N4 O4 B2 112.6(5) . .
N5 O5 B1 112.2(5) . .
N6 O6 B2 111.7(5) . .
N7 O7 B3 110.6(6) . .
N8 O8 B4 114.1(5) . .
N9 O9 B3 113.3(6) . .
N10 O10 B4 112.7(6) . .
N11 O11 B3 114.5(6) . .
N12 O12 B4 113.1(6) . .
N15 O13 B1A 111.4(5) . .
N16 O14 B2A 112.5(5) . .
N17 O15 B1A 111.7(4) . .
N18 O16 B2A 112.3(5) . .
N19 O17 B1A 111.9(5) . .
N20 O18 B2A 112.3(5) . .
N23 O19 B3A 114.4(5) . .
N24 O20 B4A 110.5(6) . .
N21 O21 B3A 113.1(6) . .
N22 O22 B4A 112.2(6) . .
N25 O23 B3A 112.4(6) . .
N26 O24 B4A 114.6(5) . .
O1 N1 Fe1 123.8(4) . .
C1 N1 Fe1 118.2(5) . .
C1 N1 O1 117.5(6) . .
O2 N2 Fe1 123.3(4) . .
C2 N2 Fe1 118.8(5) . .
C2 N2 O2 116.7(5) . .
O3 N3 Fe1 123.7(4) . .
C7 N3 Fe1 119.1(5) . .
C7 N3 O3 116.9(6) . .
O4 N4 Fe1 124.2(4) . .
C8 N4 Fe1 117.6(5) . .
C8 N4 O4 117.2(6) . .
O5 N5 Fe1 123.4(4) . .
C13 N5 Fe1 117.9(5) . .
C13 N5 O5 117.3(6) . .
O6 N6 Fe1 124.4(4) . .
C14 N6 Fe1 119.3(5) . .
C14 N6 O6 115.8(5) . .
O7 N7 Fe2 124.6(5) . .
C37 N7 Fe2 119.6(5) . .
C37 N7 O7 115.6(7) . .
O8 N8 Fe2 122.9(4) . .
C38 N8 Fe2 120.4(5) . .
C38 N8 O8 116.5(6) . .
O9 N9 Fe2 123.9(5) . .
C43 N9 Fe2 120.7(5) . .
C43 N9 O9 115.3(6) . .
O10 N10 Fe2 123.4(5) . .
C44 N10 Fe2 121.1(5) . .
C44 N10 O10 115.6(6) . .
O11 N11 Fe2 123.4(5) . .
C49 N11 Fe2 119.7(5) . .
C49 N11 O11 116.6(6) . .
O12 N12 Fe2 123.2(5) . .
C50 N12 Fe2 120.9(5) . .
C50 N12 O12 115.9(7) . .
C19 N13 Pd1 119.8(4) . .
C23 N13 Pd1 122.8(5) . .
C23 N13 C19 117.3(6) . .
C55 N14 Pd1 118.6(4) . 2_666
C55 N14 C59 116.0(6) . .
C59 N14 Pd1 125.2(4) . 2_666
O13 N15 Fe3 124.0(4) . .
C66 N15 Fe3 118.5(4) . .
C66 N15 O13 116.3(5) . .
O14 N16 Fe3 122.9(4) . .
C67 N16 Fe3 118.2(4) . .
C67 N16 O14 117.8(5) . .
O15 N17 Fe3 123.3(4) . .
C60 N17 Fe3 118.6(4) . .
C60 N17 O15 116.3(5) . .
O16 N18 Fe3 124.4(4) . .
C61 N18 Fe3 118.4(4) . .
C61 N18 O16 116.6(5) . .
O17 N19 Fe3 123.2(4) . .
C72 N19 Fe3 119.9(4) . .
C72 N19 O17 116.3(5) . .
O18 N20 Fe3 123.3(4) . .
C73 N20 Fe3 119.1(4) . .
C73 N20 O18 116.2(5) . .
O21 N21 Fe4 123.6(5) . .
C96 N21 Fe4 121.8(5) . .
C96 N21 O21 114.5(6) . .
O22 N22 Fe4 123.6(5) . .
C97 N22 Fe4 120.3(5) . .
C97 N22 O22 116.0(6) . .
O19 N23 Fe4 122.6(5) . .
C102 N23 Fe4 120.1(5) . .
C102 N23 O19 117.2(6) . .
O20 N24 Fe4 125.0(5) . .
C103 N24 Fe4 120.2(5) . .
C103 N24 O20 114.8(6) . .
O23 N25 Fe4 125.3(5) . .
C108 N25 Fe4 120.6(5) . .
C108 N25 O23 114.0(7) . .
O24 N26 Fe4 121.7(5) . .
C109 N26 Fe4 121.0(5) . .
C109 N26 O24 117.3(6) . .
C78 N27 Pd1 119.6(4) . .
C78 N27 C82 118.6(5) . .
C82 N27 Pd1 121.5(4) . .
C114 N28 Pd1 119.7(4) . 2_666
C118 N28 Pd1 121.0(4) . 2_666
C118 N28 C114 119.2(6) . .
N1 C1 C2 111.8(6) . .
N1 C1 C6 124.9(7) . .
C2 C1 C6 123.3(6) . .
N2 C2 C1 112.5(6) . .
N2 C2 C3 125.2(7) . .
C1 C2 C3 122.2(6) . .
C2 C3 H3A 109.9 . .
C2 C3 H3B 109.9 . .
H3A C3 H3B 108.3 . .
C4 C3 C2 109.0(7) . .
C4 C3 H3A 109.9 . .
C4 C3 H3B 109.9 . .
C3 C4 H4A 106.7 . .
C3 C4 H4B 106.7 . .
H4A C4 H4B 106.6 . .
C5 C4 C3 122.5(10) . .
C5 C4 H4A 106.7 . .
C5 C4 H4B 106.7 . .
C4 C5 H5 121.2 . .
C4 C5 C6 117.7(8) . .
C6 C5 H5 121.2 . .
C1 C6 C5 111.7(7) . .
C1 C6 H6A 109.3 . .
C1 C6 H6B 109.3 . .
C5 C6 H6A 109.3 . .
C5 C6 H6B 109.3 . .
H6A C6 H6B 107.9 . .
N3 C7 C8 111.7(6) . .
N3 C7 C12 125.3(7) . .
C8 C7 C12 122.9(7) . .
N4 C8 C7 112.8(6) . .
N4 C8 C9 124.3(7) . .
C7 C8 C9 122.9(6) . .
C8 C9 H9A 109.3 . .
C8 C9 H9B 109.3 . .
C8 C9 C10 111.8(6) . .
H9A C9 H9B 107.9 . .
C10 C9 H9A 109.3 . .
C10 C9 H9B 109.3 . .
C9 C10 H10A 109.2 . .
C9 C10 H10B 109.2 . .
H10A C10 H10B 107.9 . .
C11 C10 C9 112.0(7) . .
C11 C10 H10A 109.2 . .
C11 C10 H10B 109.2 . .
C10 C11 H11A 109.2 . .
C10 C11 H11B 109.2 . .
C10 C11 C12 111.9(6) . .
H11A C11 H11B 107.9 . .
C12 C11 H11A 109.2 . .
C12 C11 H11B 109.2 . .
C7 C12 C11 107.6(6) . .
C7 C12 H12A 110.2 . .
C7 C12 H12B 110.2 . .
C11 C12 H12A 110.2 . .
C11 C12 H12B 110.2 . .
H12A C12 H12B 108.5 . .
N5 C13 C14 112.6(6) . .
N5 C13 C18 125.3(6) . .
C14 C13 C18 122.1(6) . .
N6 C14 C13 111.2(6) . .
N6 C14 C15 124.8(6) . .
C13 C14 C15 124.0(6) . .
C14 C15 H15A 109.6 . .
C14 C15 H15B 109.6 . .
C14 C15 C16 110.4(6) . .
H15A C15 H15B 108.1 . .
C16 C15 H15A 109.6 . .
C16 C15 H15B 109.6 . .
C15 C16 H16A 109.3 . .
C15 C16 H16B 109.3 . .
H16A C16 H16B 107.9 . .
C17 C16 C15 111.7(6) . .
C17 C16 H16A 109.3 . .
C17 C16 H16B 109.3 . .
C16 C17 H17A 109.6 . .
C16 C17 H17B 109.6 . .
C16 C17 C18 110.2(7) . .
H17A C17 H17B 108.1 . .
C18 C17 H17A 109.6 . .
C18 C17 H17B 109.6 . .
C13 C18 C17 109.1(6) . .
C13 C18 H18A 109.9 . .
C13 C18 H18B 109.9 . .
C17 C18 H18A 109.9 . .
C17 C18 H18B 109.9 . .
H18A C18 H18B 108.3 . .
N13 C19 H19 117.4 . .
N13 C19 C20 125.3(6) . .
C20 C19 H19 117.4 . .
C19 C20 C21 115.0(7) . .
C19 C20 B1 122.1(7) . .
C21 C20 B1 122.8(7) . .
C20 C21 H21 119.1 . .
C22 C21 C20 121.7(8) . .
C22 C21 H21 119.1 . .
C21 C22 H22 120.8 . .
C21 C22 C23 118.4(7) . .
C23 C22 H22 120.8 . .
N13 C23 C22 122.3(7) . .
N13 C23 H23 118.8 . .
C22 C23 H23 118.8 . .
C25 C24 C29 116.0(7) . .
C25 C24 B2 124.1(7) . .
C29 C24 B2 119.9(7) . .
C24 C25 H25 119.0 . .
C26 C25 C24 122.0(7) . .
C26 C25 H25 119.0 . .
C25 C26 H26 119.1 . .
C25 C26 C27 121.8(7) . .
C27 C26 H26 119.1 . .
C26 C27 C30 121.6(7) . .
C28 C27 C26 116.8(7) . .
C28 C27 C30 121.6(7) . .
C27 C28 H28 118.8 . .
C27 C28 C29 122.4(7) . .
C29 C28 H28 118.8 . .
C24 C29 H29 119.5 . .
C28 C29 C24 121.0(7) . .
C28 C29 H29 119.5 . .
C27 C30 H30A 108.9 . .
C27 C30 H30B 108.9 . .
H30A C30 H30B 107.7 . .
C31 C30 C27 113.2(6) . .
C31 C30 H30A 108.9 . .
C31 C30 H30B 108.9 . .
C32 C31 C30 120.5(7) . .
C36 C31 C30 120.7(7) . .
C36 C31 C32 118.8(7) . .
C31 C32 C33 119.8(8) . .
C32 C33 H33 118.6 . .
C34 C33 C32 122.7(8) . .
C34 C33 H33 118.6 . .
C33 C34 C35 117.0(7) . .
C33 C34 B3 125.1(7) . .
C35 C34 B3 117.9(7) . .
C34 C35 C36 120.6(8) . .
C31 C36 C35 121.0(8) . .
N7 C37 C38 110.6(7) . .
N7 C37 C42 125.4(7) . .
C38 C37 C42 123.9(7) . .
N8 C38 C37 111.8(6) . .
N8 C38 C39 127.3(6) . .
C37 C38 C39 120.9(7) . .
C38 C39 H39A 109.2 . .
C38 C39 H39B 109.2 . .
C38 C39 C40 112.1(7) . .
H39A C39 H39B 107.9 . .
C40 C39 H39A 109.2 . .
C40 C39 H39B 109.2 . .
C39 C40 H40A 107.8 . .
C39 C40 H40B 107.8 . .
H40A C40 H40B 107.2 . .
C41 C40 C39 117.9(8) . .
C41 C40 H40A 107.8 . .
C41 C40 H40B 107.8 . .
C40 C41 H41A 107.5 . .
C40 C41 H41B 107.5 . .
C40 C41 C42 119.5(8) . .
H41A C41 H41B 107.0 . .
C42 C41 H41A 107.5 . .
C42 C41 H41B 107.5 . .
C37 C42 H42A 109.9 . .
C37 C42 H42B 109.9 . .
C41 C42 C37 108.9(7) . .
C41 C42 H42A 109.9 . .
C41 C42 H42B 109.9 . .
H42A C42 H42B 108.3 . .
N9 C43 C44 110.9(7) . .
N9 C43 C48 125.6(7) . .
C44 C43 C48 123.5(7) . .
N10 C44 C43 111.0(6) . .
N10 C44 C45 126.3(6) . .
C43 C44 C45 122.7(7) . .
C44 C45 H45A 109.8 . .
C44 C45 H45B 109.8 . .
C44 C45 C46 109.2(6) . .
H45A C45 H45B 108.3 . .
C46 C45 H45A 109.8 . .
C46 C45 H45B 109.8 . .
C45 C46 H46A 108.7 . .
C45 C46 H46B 108.7 . .
H46A C46 H46B 107.6 . .
C47 C46 C45 114.1(7) . .
C47 C46 H46A 108.7 . .
C47 C46 H46B 108.7 . .
C46 C47 H47A 109.0 . .
C46 C47 H47B 109.0 . .
C46 C47 C48 112.8(8) . .
H47A C47 H47B 107.8 . .
C48 C47 H47A 109.0 . .
C48 C47 H47B 109.0 . .
C43 C48 C47 110.2(7) . .
C43 C48 H48A 109.6 . .
C43 C48 H48B 109.6 . .
C47 C48 H48A 109.6 . .
C47 C48 H48B 109.6 . .
H48A C48 H48B 108.1 . .
N11 C49 C50 111.6(6) . .
N11 C49 C54 124.7(7) . .
C50 C49 C54 123.6(7) . .
N12 C50 C49 110.6(7) . .
N12 C50 C51 127.0(7) . .
C49 C50 C51 122.4(7) . .
C50 C51 H51A 109.4 . .
C50 C51 H51B 109.4 . .
H51A C51 H51B 108.0 . .
C52 C51 C50 111.1(7) . .
C52 C51 H51A 109.4 . .
C52 C51 H51B 109.4 . .
C51 C52 H52A 106.6 . .
C51 C52 H52B 106.6 . .
H52A C52 H52B 106.6 . .
C53 C52 C51 122.8(10) . .
C53 C52 H52A 106.6 . .
C53 C52 H52B 106.6 . .
C52 C53 H53A 107.0 . .
C52 C53 H53B 107.0 . .
C52 C53 C54 121.2(10) . .
H53A C53 H53B 106.8 . .
C54 C53 H53A 107.0 . .
C54 C53 H53B 107.0 . .
C49 C54 H54A 109.5 . .
C49 C54 H54B 109.5 . .
C53 C54 C49 110.7(7) . .
C53 C54 H54A 109.5 . .
C53 C54 H54B 109.5 . .
H54A C54 H54B 108.1 . .
N14 C55 H55 116.9 . .
N14 C55 C56 126.2(6) . .
C56 C55 H55 116.9 . .
C55 C56 C57 115.2(6) . .
C55 C56 B4 120.2(6) . .
C57 C56 B4 124.6(7) . .
C56 C57 H57 119.4 . .
C58 C57 C56 121.2(7) . .
C58 C57 H57 119.4 . .
C57 C58 H58 120.1 . .
C57 C58 C59 119.8(7) . .
C59 C58 H58 120.1 . .
N14 C59 C58 121.5(6) . .
N14 C59 H59 119.2 . .
C58 C59 H59 119.2 . .
N17 C60 C61 111.0(5) . .
N17 C60 C65 126.2(6) . .
C61 C60 C65 122.8(6) . .
N18 C61 C60 112.4(5) . .
N18 C61 C62 125.7(6) . .
C60 C61 C62 122.0(6) . .
C61 C62 H62A 109.7 . .
C61 C62 H62B 109.7 . .
C61 C62 C63 109.7(6) . .
H62A C62 H62B 108.2 . .
C63 C62 H62A 109.7 . .
C63 C62 H62B 109.7 . .
C62 C63 H63A 108.8 . .
C62 C63 H63B 108.8 . .
H63A C63 H63B 107.7 . .
C64 C63 C62 114.0(7) . .
C64 C63 H63A 108.8 . .
C64 C63 H63B 108.8 . .
C63 C64 H64A 108.7 . .
C63 C64 H64B 108.7 . .
C63 C64 C65 114.1(6) . .
H64A C64 H64B 107.6 . .
C65 C64 H64A 108.7 . .
C65 C64 H64B 108.7 . .
C60 C65 C64 111.1(6) . .
C60 C65 H65A 109.4 . .
C60 C65 H65B 109.4 . .
C64 C65 H65A 109.4 . .
C64 C65 H65B 109.4 . .
H65A C65 H65B 108.0 . .
N15 C66 C67 111.5(6) . .
N15 C66 C71 124.9(6) . .
C67 C66 C71 123.6(6) . .
N16 C67 C66 113.0(6) . .
N16 C67 C68 124.7(6) . .
C66 C67 C68 122.3(6) . .
C67 C68 H68A 109.8 . .
C67 C68 H68B 109.8 . .
C67 C68 C69 109.6(6) . .
H68A C68 H68B 108.2 . .
C69 C68 H68A 109.8 . .
C69 C68 H68B 109.8 . .
C68 C69 H69A 108.9 . .
C68 C69 H69B 108.9 . .
H69A C69 H69B 107.7 . .
C70 C69 C68 113.5(7) . .
C70 C69 H69A 108.9 . .
C70 C69 H69B 108.9 . .
C69 C70 H70A 109.2 . .
C69 C70 H70B 109.2 . .
C69 C70 C71 111.9(6) . .
H70A C70 H70B 107.9 . .
C71 C70 H70A 109.2 . .
C71 C70 H70B 109.2 . .
C66 C71 C70 110.7(6) . .
C66 C71 H71A 109.5 . .
C66 C71 H71B 109.5 . .
C70 C71 H71A 109.5 . .
C70 C71 H71B 109.5 . .
H71A C71 H71B 108.1 . .
N19 C72 C73 111.3(6) . .
N19 C72 C77 127.3(6) . .
C73 C72 C77 121.4(6) . .
N20 C73 C72 110.8(6) . .
N20 C73 C74 125.9(6) . .
C72 C73 C74 123.3(6) . .
C73 C74 H74A 109.3 . .
C73 C74 H74B 109.3 . .
C73 C74 C75 111.7(7) . .
H74A C74 H74B 107.9 . .
C75 C74 H74A 109.3 . .
C75 C74 H74B 109.3 . .
C74 C75 H75A 108.2 . .
C74 C75 H75B 108.2 . .
H75A C75 H75B 107.4 . .
C76 C75 C74 116.3(9) . .
C76 C75 H75A 108.2 . .
C76 C75 H75B 108.2 . .
C75 C76 H76A 107.8 . .
C75 C76 H76B 107.8 . .
C75 C76 C77 118.0(8) . .
H76A C76 H76B 107.1 . .
C77 C76 H76A 107.8 . .
C77 C76 H76B 107.8 . .
C72 C77 C76 110.3(6) . .
C72 C77 H77A 109.6 . .
C72 C77 H77B 109.6 . .
C76 C77 H77A 109.6 . .
C76 C77 H77B 109.6 . .
H77A C77 H77B 108.1 . .
N27 C78 H78 117.9 . .
N27 C78 C79 124.1(6) . .
C79 C78 H78 117.9 . .
C78 C79 B1A 120.8(5) . .
C80 C79 C78 116.3(6) . .
C80 C79 B1A 122.9(6) . .
C79 C80 H80 119.9 . .
C81 C80 C79 120.2(6) . .
C81 C80 H80 119.9 . .
C80 C81 H81 120.2 . .
C80 C81 C82 119.5(6) . .
C82 C81 H81 120.2 . .
N27 C82 C81 121.2(6) . .
N27 C82 H82 119.4 . .
C81 C82 H82 119.4 . .
C84 C83 C88 115.4(7) . .
C84 C83 B2A 122.6(6) . .
C88 C83 B2A 122.0(7) . .
C83 C84 H84 117.9 . .
C83 C84 C85 124.2(7) . .
C85 C84 H84 117.9 . .
C84 C85 H85 120.1 . .
C86 C85 C84 119.8(7) . .
C86 C85 H85 120.1 . .
C85 C86 C87 118.0(7) . .
C85 C86 C89 121.2(7) . .
C87 C86 C89 120.7(7) . .
C86 C87 H87 119.7 . .
C86 C87 C88 120.6(8) . .
C88 C87 H87 119.7 . .
C83 C88 C87 121.8(8) . .
C83 C88 H88 119.1 . .
C87 C88 H88 119.1 . .
C86 C89 H89A 108.5 . .
C86 C89 H89B 108.5 . .
C86 C89 C90 115.0(6) . .
H89A C89 H89B 107.5 . .
C90 C89 H89A 108.5 . .
C90 C89 H89B 108.5 . .
C91 C90 C89 119.1(7) . .
C91 C90 C95 119.7(6) . .
C95 C90 C89 121.2(8) . .
C90 C91 H91 120.0 . .
C90 C91 C92 120.0(7) . .
C92 C91 H91 120.0 . .
C91 C92 H92 119.0 . .
C91 C92 C93 122.1(8) . .
C93 C92 H92 119.0 . .
C92 C93 B3A 121.5(7) . .
C94 C93 C92 117.0(7) . .
C94 C93 B3A 121.4(7) . .
C93 C94 H94 119.0 . .
C93 C94 C95 122.1(7) . .
C95 C94 H94 119.0 . .
C90 C95 C94 119.1(8) . .
C90 C95 H95 120.4 . .
C94 C95 H95 120.4 . .
N21 C96 C97 110.9(6) . .
N21 C96 C101 125.6(7) . .
C97 C96 C101 123.3(7) . .
N22 C97 C96 110.4(7) . .
N22 C97 C98 127.1(6) . .
C96 C97 C98 122.4(6) . .
C97 C98 H98A 109.5 . .
C97 C98 H98B 109.4 . .
C97 C98 C99 110.9(6) . .
H98A C98 H98B 108.0 . .
C99 C98 H98A 109.5 . .
C99 C98 H98B 109.4 . .
C98 C99 H99A 109.5 . .
C98 C99 H99B 109.5 . .
H99A C99 H99B 108.1 . .
C100 C99 C98 110.8(6) . .
C100 C99 H99A 109.5 . .
C100 C99 H99B 109.5 . .
C99 C100 H10C 109.4 . .
C99 C100 H10D 109.4 . .
H10C C100 H10D 108.0 . .
C101 C100 C99 111.1(6) . .
C101 C100 H10C 109.4 . .
C101 C100 H10D 109.4 . .
C96 C101 C100 111.5(6) . .
C96 C101 H10E 109.3 . .
C96 C101 H10F 109.3 . .
C100 C101 H10E 109.3 . .
C100 C101 H10F 109.3 . .
H10E C101 H10F 108.0 . .
N23 C102 C103 112.8(6) . .
N23 C102 C107 125.4(7) . .
C103 C102 C107 121.8(7) . .
N24 C103 C102 110.0(7) . .
N24 C103 C104 125.5(7) . .
C102 C103 C104 124.3(7) . .
C103 C104 H10G 109.6 . .
C103 C104 H10H 109.6 . .
H10G C104 H10H 108.1 . .
C105 C104 C103 110.5(7) . .
C105 C104 H10G 109.6 . .
C105 C104 H10H 109.6 . .
C104 C105 H10I 106.8 . .
C104 C105 H10J 106.8 . .
H10I C105 H10J 106.7 . .
C106 C105 C104 122.0(10) . .
C106 C105 H10I 106.8 . .
C106 C105 H10J 106.8 . .
C105 C106 H10K 107.1 . .
C105 C106 H10L 107.1 . .
C105 C106 C107 121.0(9) . .
H10K C106 H10L 106.8 . .
C107 C106 H10K 107.1 . .
C107 C106 H10L 107.1 . .
C102 C107 C106 110.9(7) . .
C102 C107 H10M 109.5 . .
C102 C107 H10N 109.5 . .
C106 C107 H10M 109.5 . .
C106 C107 H10N 109.5 . .
H10M C107 H10N 108.0 . .
N25 C108 C109 110.1(7) . .
N25 C108 C113 126.0(7) . .
C109 C108 C113 123.9(6) . .
N26 C109 C108 111.2(6) . .
N26 C109 C110 127.1(6) . .
C108 C109 C110 121.7(7) . .
C109 C110 H11C 109.4 . .
C109 C110 H11D 109.4 . .
C109 C110 C111 111.3(6) . .
H11C C110 H11D 108.0 . .
C111 C110 H11C 109.4 . .
C111 C110 H11D 109.4 . .
C110 C111 H11E 108.9 . .
C110 C111 H11F 108.9 . .
C110 C111 C112 113.2(7) . .
H11E C111 H11F 107.8 . .
C112 C111 H11E 108.9 . .
C112 C111 H11F 108.9 . .
C111 C112 H11G 109.3 . .
C111 C112 H11H 109.3 . .
C111 C112 C113 111.4(7) . .
H11G C112 H11H 108.0 . .
C113 C112 H11G 109.3 . .
C113 C112 H11H 109.3 . .
C108 C113 C112 109.7(6) . .
C108 C113 H11I 109.7 . .
C108 C113 H11J 109.7 . .
C112 C113 H11I 109.7 . .
C112 C113 H11J 109.7 . .
H11I C113 H11J 108.2 . .
N28 C114 H114 118.3 . .
N28 C114 C115 123.5(6) . .
C115 C114 H114 118.3 . .
C114 C115 B4A 118.8(7) . .
C116 C115 C114 116.7(6) . .
C116 C115 B4A 124.5(7) . .
C115 C116 H116 119.8 . .
C115 C116 C117 120.3(7) . .
C117 C116 H116 119.8 . .
C116 C117 H117 120.5 . .
C118 C117 C116 119.0(7) . .
C118 C117 H117 120.5 . .
N28 C118 C117 121.2(6) . .
N28 C118 H118 119.4 . .
C117 C118 H118 119.4 . .
O1 B1 C20 109.0(6) . .
O3 B1 O1 111.2(5) . .
O3 B1 O5 111.6(6) . .
O3 B1 C20 108.6(6) . .
O5 B1 O1 109.9(6) . .
O5 B1 C20 106.4(5) . .
O2 B2 C24 108.3(6) . .
O4 B2 O2 109.8(6) . .
O4 B2 O6 110.9(6) . .
O4 B2 C24 109.3(6) . .
O6 B2 O2 109.1(6) . .
O6 B2 C24 109.4(6) . .
O7 B3 C34 111.0(7) . .
O9 B3 O7 106.6(7) . .
O9 B3 C34 108.2(7) . .
O11 B3 O7 113.6(7) . .
O11 B3 O9 110.0(7) . .
O11 B3 C34 107.3(7) . .
O8 B4 O10 107.9(7) . .
O8 B4 C56 111.1(6) . .
O10 B4 C56 106.9(6) . .
O12 B4 O8 113.7(7) . .
O12 B4 O10 108.2(7) . .
O12 B4 C56 108.7(6) . .
O13 B1A C79 106.6(5) . .
O15 B1A O13 109.7(6) . .
O15 B1A C79 108.4(5) . .
O17 B1A O13 110.9(5) . .
O17 B1A O15 112.2(5) . .
O17 B1A C79 108.9(6) . .
O14 B2A C83 107.4(6) . .
O16 B2A O14 110.8(6) . .
O16 B2A O18 110.5(6) . .
O16 B2A C83 110.0(6) . .
O18 B2A O14 109.4(6) . .
O18 B2A C83 108.7(6) . .
O19 B3A C93 109.0(6) . .
O21 B3A O19 107.0(7) . .
O21 B3A C93 109.8(6) . .
O23 B3A O19 111.8(7) . .
O23 B3A O21 109.5(7) . .
O23 B3A C93 109.7(6) . .
O20 B4A C115 106.9(7) . .
O22 B4A O20 107.4(6) . .
O22 B4A C115 109.6(6) . .
O24 B4A O20 114.5(7) . .
O24 B4A O22 110.2(7) . .
O24 B4A C115 108.1(6) . .
C219 O204 C221 116.0(10) . .
N2S C3S C4S 178.6(13) . .
C3S C4S H4SA 109.5 . .
C3S C4S H4SB 109.5 . .
C3S C4S H4SC 109.5 . .
H4SA C4S H4SB 109.5 . .
H4SA C4S H4SC 109.5 . .
H4SB C4S H4SC 109.5 . .
N4S C7S C8S 177.5(11) . .
C7S C8S H8SA 109.5 . .
C7S C8S H8SB 109.5 . .
C7S C8S H8SC 109.5 . .
H8SA C8S H8SB 109.5 . .
H8SA C8S H8SC 109.5 . .
H8SB C8S H8SC 109.5 . .
N1S C1S C2S 177.4(16) . .
H21A C212 H21B 109.5 . .
H21A C212 H21C 109.5 . .
H21B C212 H21C 109.5 . .
C219 C212 H21A 109.5 . .
C219 C212 H21B 109.5 . .
C219 C212 H21C 109.5 . .
N3S C5S C6S 178.2(18) . .
C5S C6S H6SA 109.5 . .
C5S C6S H6SB 109.5 . .
C5S C6S H6SC 109.5 . .
H6SA C6S H6SB 109.5 . .
H6SA C6S H6SC 109.5 . .
H6SB C6S H6SC 109.5 . .
C1S C2S H2SA 109.5 . .
C1S C2S H2SB 109.5 . .
C1S C2S H2SC 109.5 . .
H2SA C2S H2SB 109.5 . .
H2SA C2S H2SC 109.5 . .
H2SB C2S H2SC 109.5 . .
H21D C218 H21E 109.5 . .
H21D C218 H21F 109.5 . .
H21E C218 H21F 109.5 . .
C219 C218 H21D 109.5 . .
C219 C218 H21E 109.5 . .
C219 C218 H21F 109.5 . .
O204 C219 C218 108.1(10) . .
O204 C219 H219 108.6 . .
C212 C219 O204 112.8(12) . .
C212 C219 C218 110.0(14) . .
C212 C219 H219 108.6 . .
C218 C219 H219 108.6 . .
O204 C221 H221 110.7 . .
O204 C221 C225 97.7(14) . .
C224 C221 O204 113.2(15) . .
C224 C221 H221 110.6 . .
C224 C221 C225 113.4(15) . .
C225 C221 H221 110.7 . .
C221 C224 H22A 109.5 . .
C221 C224 H22B 109.5 . .
C221 C224 H22C 109.5 . .
H22A C224 H22B 109.5 . .
H22A C224 H22C 109.5 . .
H22B C224 H22C 109.5 . .
C221 C225 H22D 109.5 . .
C221 C225 H22E 109.5 . .
C221 C225 H22F 109.5 . .
H22D C225 H22E 109.5 . .
H22D C225 H22F 109.5 . .
H22E C225 H22F 109.5 . .
F207 B5 F203 110.8(13) . .
F207 B5 F201 108.7(10) . .
F207 B5 F202 109.5(11) . .
F201 B5 F203 107.2(10) . .
F202 B5 F203 109.8(10) . .
F202 B5 F201 111.0(12) . .
F7 B6 F8 108.6(4) . .
F7 B6 F5 107.7(4) . .
F7 B6 F6 108.6(4) . .
F8 B6 F5 107.3(4) . .
F8 B6 F6 116.9(7) . .
F5 B6 F6 107.4(4) . .
F5A B6 F8A 91.1(7) . .
F6A B6 F8A 84.5(7) . .
F6A B6 F5A 120.8(8) . .
F6A B6 F7A 127.3(8) . .
F7A B6 F8A 97.6(7) . .
F7A B6 F5A 111.8(8) . .
H10O C10S H10P 109.5 . .
H10O C10S H10Q 109.5 . .
H10P C10S H10Q 109.5 . .
C9S C10S H10O 109.5 . .
C9S C10S H10P 109.5 . .
C9S C10S H10Q 109.5 . .
N5S C9S C10S 170(3) . .
H12C C12S H12D 109.5 . .
H12C C12S H12E 109.5 . .
H12D C12S H12E 109.5 . .
C11S C12S H12C 109.5 . .
C11S C12S H12D 109.5 . .
C11S C12S H12E 109.5 . .
N6S C11S C12S 167(3) . .
H25A C25S H25B 109.5 . .
H25A C25S H25C 109.5 . .
H25B C25S H25C 109.5 . .
C24S C25S H25A 109.5 . .
C24S C25S H25B 109.5 . .
C24S C25S H25C 109.5 . .
C25S C24S H24S 102.6 . .
O0AA C24S C25S 116.6(17) . .
O0AA C24S H24S 102.6 . .
C26S C24S C25S 118.5(18) . .
C26S C24S H24S 102.6 . .
C26S C24S O0AA 111(3) . .
H23A C23S H23B 109.5 . .
H23A C23S H23C 109.5 . .
H23B C23S H23C 109.5 . .
C21S C23S H23A 109.5 . .
C21S C23S H23B 109.5 . .
C21S C23S H23C 109.5 . .
C24S O0AA C21S 132(3) . .
H22G C22S H22H 109.5 . .
H22G C22S H22I 109.5 . .
H22H C22S H22I 109.5 . .
C21S C22S H22G 109.5 . .
C21S C22S H22H 109.5 . .
C21S C22S H22I 109.5 . .
C23S C21S H21S 109.9 . .
O0AA C21S C23S 125(3) . .
O0AA C21S C22S 100(2) . .
O0AA C21S H21S 110.0 . .
C22S C21S C23S 101(2) . .
C22S C21S H21S 109.9 . .
C24S C26S H26A 109.5 . .
C24S C26S H26B 109.5 . .
C24S C26S H26C 109.5 . .
H26A C26S H26B 109.5 . .
H26A C26S H26C 109.5 . .
H26B C26S H26C 109.5 . .
H19A C19S H19B 109.5 . .
H19A C19S H19C 109.5 . .
H19B C19S H19C 109.5 . .
S1S C19S H19A 109.8 . .
S1S C19S H19B 109.5 . .
S1S C19S H19C 109.1 . .
C19S S1S C20S 118(4) . .
O3S S1S C19S 123(4) . .
O3S S1S C20S 103(3) . .
S1S C20S H20A 110.2 . .
S1S C20S H20B 110.1 . .
S1S C20S H20C 110.2 . .
H20A C20S H20B 108.7 . .
H20A C20S H20C 108.8 . .
H20B C20S H20C 108.8 . .
B6 F8A F6A 43.4(5) . .
B6 F6A F8A 52.1(6) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pd1 N13 2.009(5) .
Pd1 N14 1.998(6) 2_666
Pd1 N27 2.020(5) .
Pd1 N28 2.023(5) 2_666
Fe1 N1 1.944(6) .
Fe1 N2 1.914(5) .
Fe1 N3 1.902(6) .
Fe1 N4 1.919(6) .
Fe1 N5 1.911(5) .
Fe1 N6 1.896(5) .
Fe2 N7 1.907(7) .
Fe2 N8 1.910(6) .
Fe2 N9 1.901(6) .
Fe2 N10 1.899(6) .
Fe2 N11 1.879(6) .
Fe2 N12 1.895(7) .
Fe3 N15 1.918(5) .
Fe3 N16 1.928(5) .
Fe3 N17 1.921(5) .
Fe3 N18 1.908(5) .
Fe3 N19 1.911(6) .
Fe3 N20 1.915(6) .
Fe4 N21 1.887(6) .
Fe4 N22 1.920(6) .
Fe4 N23 1.904(6) .
Fe4 N24 1.904(7) .
Fe4 N25 1.870(7) .
Fe4 N26 1.905(6) .
O1 N1 1.370(7) .
O1 B1 1.502(9) .
O2 N2 1.372(7) .
O2 B2 1.502(9) .
O3 N3 1.401(7) .
O3 B1 1.467(9) .
O4 N4 1.360(7) .
O4 B2 1.481(9) .
O5 N5 1.374(7) .
O5 B1 1.487(9) .
O6 N6 1.392(7) .
O6 B2 1.488(8) .
O7 N7 1.396(8) .
O7 B3 1.477(10) .
O8 N8 1.381(7) .
O8 B4 1.455(10) .
O9 N9 1.371(7) .
O9 B3 1.469(11) .
O10 N10 1.393(7) .
O10 B4 1.490(10) .
O11 N11 1.381(7) .
O11 B3 1.443(11) .
O12 N12 1.389(8) .
O12 B4 1.453(10) .
O13 N15 1.361(6) .
O13 B1A 1.498(9) .
O14 N16 1.367(6) .
O14 B2A 1.498(9) .
O15 N17 1.371(6) .
O15 B1A 1.488(8) .
O16 N18 1.361(6) .
O16 B2A 1.474(9) .
O17 N19 1.380(6) .
O17 B1A 1.474(9) .
O18 N20 1.371(6) .
O18 B2A 1.487(10) .
O19 N23 1.375(7) .
O19 B3A 1.471(10) .
O20 N24 1.387(8) .
O20 B4A 1.488(10) .
O21 N21 1.389(8) .
O21 B3A 1.470(11) .
O22 N22 1.381(7) .
O22 B4A 1.484(10) .
O23 N25 1.375(8) .
O23 B3A 1.467(9) .
O24 N26 1.396(7) .
O24 B4A 1.435(11) .
N1 C1 1.311(8) .
N2 C2 1.309(9) .
N3 C7 1.309(9) .
N4 C8 1.313(8) .
N5 C13 1.302(8) .
N6 C14 1.307(8) .
N7 C37 1.309(10) .
N8 C38 1.277(9) .
N9 C43 1.284(9) .
N10 C44 1.277(9) .
N11 C49 1.321(9) .
N12 C50 1.295(9) .
N13 C19 1.368(8) .
N13 C23 1.343(9) .
N14 Pd1 1.998(6) 2_666
N14 C55 1.352(8) .
N14 C59 1.358(8) .
N15 C66 1.314(8) .
N16 C67 1.294(8) .
N17 C60 1.310(8) .
N18 C61 1.314(8) .
N19 C72 1.296(8) .
N20 C73 1.313(8) .
N21 C96 1.284(10) .
N22 C97 1.296(9) .
N23 C102 1.271(9) .
N24 C103 1.307(9) .
N25 C108 1.331(9) .
N26 C109 1.280(9) .
N27 C78 1.337(8) .
N27 C82 1.342(7) .
N28 Pd1 2.023(5) 2_666
N28 C114 1.350(7) .
N28 C118 1.343(8) .
C1 C2 1.438(10) .
C1 C6 1.465(10) .
C2 C3 1.491(9) .
C3 H3A 0.9900 .
C3 H3B 0.9900 .
C3 C4 1.484(12) .
C4 H4A 0.9900 .
C4 H4B 0.9900 .
C4 C5 1.365(13) .
C5 H5 0.9500 .
C5 C6 1.519(11) .
C6 H6A 0.9900 .
C6 H6B 0.9900 .
C7 C8 1.423(10) .
C7 C12 1.504(9) .
C8 C9 1.482(10) .
C9 H9A 0.9900 .
C9 H9B 0.9900 .
C9 C10 1.514(10) .
C10 H10A 0.9900 .
C10 H10B 0.9900 .
C10 C11 1.495(10) .
C11 H11A 0.9900 .
C11 H11B 0.9900 .
C11 C12 1.543(10) .
C12 H12A 0.9900 .
C12 H12B 0.9900 .
C13 C14 1.430(9) .
C13 C18 1.492(9) .
C14 C15 1.501(9) .
C15 H15A 0.9900 .
C15 H15B 0.9900 .
C15 C16 1.553(9) .
C16 H16A 0.9900 .
C16 H16B 0.9900 .
C16 C17 1.514(11) .
C17 H17A 0.9900 .
C17 H17B 0.9900 .
C17 C18 1.547(10) .
C18 H18A 0.9900 .
C18 H18B 0.9900 .
C19 H19 0.9500 .
C19 C20 1.370(9) .
C20 C21 1.410(10) .
C20 B1 1.593(11) .
C21 H21 0.9500 .
C21 C22 1.375(11) .
C22 H22 0.9500 .
C22 C23 1.388(11) .
C23 H23 0.9500 .
C24 C25 1.386(10) .
C24 C29 1.417(10) .
C24 B2 1.579(11) .
C25 H25 0.9500 .
C25 C26 1.378(10) .
C26 H26 0.9500 .
C26 C27 1.394(10) .
C27 C28 1.367(10) .
C27 C30 1.519(10) .
C28 H28 0.9500 .
C28 C29 1.384(9) .
C29 H29 0.9500 .
C30 H30A 0.9900 .
C30 H30B 0.9900 .
C30 C31 1.508(9) .
C31 C32 1.380(11) .
C31 C36 1.376(11) .
C32 C33 1.412(10) .
C33 H33 0.9500 .
C33 C34 1.380(11) .
C34 C35 1.391(11) .
C34 B3 1.575(10) .
C35 C36 1.428(11) .
C37 C38 1.444(9) .
C37 C42 1.503(10) .
C38 C39 1.504(9) .
C39 H39A 0.9900 .
C39 H39B 0.9900 .
C39 C40 1.517(12) .
C40 H40A 0.9900 .
C40 H40B 0.9900 .
C40 C41 1.387(12) .
C41 H41A 0.9900 .
C41 H41B 0.9900 .
C41 C42 1.497(11) .
C42 H42A 0.9900 .
C42 H42B 0.9900 .
C43 C44 1.426(9) .
C43 C48 1.484(10) .
C44 C45 1.493(10) .
C45 H45A 0.9900 .
C45 H45B 0.9900 .
C45 C46 1.532(11) .
C46 H46A 0.9900 .
C46 H46B 0.9900 .
C46 C47 1.453(11) .
C47 H47A 0.9900 .
C47 H47B 0.9900 .
C47 C48 1.539(11) .
C48 H48A 0.9900 .
C48 H48B 0.9900 .
C49 C50 1.408(10) .
C49 C54 1.493(10) .
C50 C51 1.493(10) .
C51 H51A 0.9900 .
C51 H51B 0.9900 .
C51 C52 1.458(11) .
C52 H52A 0.9900 .
C52 H52B 0.9900 .
C52 C53 1.367(13) .
C53 H53A 0.9900 .
C53 H53B 0.9900 .
C53 C54 1.486(12) .
C54 H54A 0.9900 .
C54 H54B 0.9900 .
C55 H55 0.9500 .
C55 C56 1.367(10) .
C56 C57 1.380(10) .
C56 B4 1.595(10) .
C57 H57 0.9500 .
C57 C58 1.360(10) .
C58 H58 0.9500 .
C58 C59 1.370(10) .
C59 H59 0.9500 .
C60 C61 1.453(9) .
C60 C65 1.480(8) .
C61 C62 1.499(8) .
C62 H62A 0.9900 .
C62 H62B 0.9900 .
C62 C63 1.509(9) .
C63 H63A 0.9900 .
C63 H63B 0.9900 .
C63 C64 1.477(10) .
C64 H64A 0.9900 .
C64 H64B 0.9900 .
C64 C65 1.538(9) .
C65 H65A 0.9900 .
C65 H65B 0.9900 .
C66 C67 1.437(9) .
C66 C71 1.481(9) .
C67 C68 1.506(9) .
C68 H68A 0.9900 .
C68 H68B 0.9900 .
C68 C69 1.533(10) .
C69 H69A 0.9900 .
C69 H69B 0.9900 .
C69 C70 1.483(11) .
C70 H70A 0.9900 .
C70 H70B 0.9900 .
C70 C71 1.545(9) .
C71 H71A 0.9900 .
C71 H71B 0.9900 .
C72 C73 1.469(9) .
C72 C77 1.484(9) .
C73 C74 1.476(9) .
C74 H74A 0.9900 .
C74 H74B 0.9900 .
C74 C75 1.498(11) .
C75 H75A 0.9900 .
C75 H75B 0.9900 .
C75 C76 1.453(12) .
C76 H76A 0.9900 .
C76 H76B 0.9900 .
C76 C77 1.499(10) .
C77 H77A 0.9900 .
C77 H77B 0.9900 .
C78 H78 0.9500 .
C78 C79 1.394(9) .
C79 C80 1.393(8) .
C79 B1A 1.612(9) .
C80 H80 0.9500 .
C80 C81 1.377(9) .
C81 H81 0.9500 .
C81 C82 1.391(9) .
C82 H82 0.9500 .
C83 C84 1.370(10) .
C83 C88 1.381(10) .
C83 B2A 1.580(10) .
C84 H84 0.9500 .
C84 C85 1.385(10) .
C85 H85 0.9500 .
C85 C86 1.373(10) .
C86 C87 1.379(11) .
C86 C89 1.510(9) .
C87 H87 0.9500 .
C87 C88 1.408(10) .
C88 H88 0.9500 .
C89 H89A 0.9900 .
C89 H89B 0.9900 .
C89 C90 1.522(8) .
C90 C91 1.375(11) .
C90 C95 1.395(10) .
C91 H91 0.9500 .
C91 C92 1.384(9) .
C92 H92 0.9500 .
C92 C93 1.393(9) .
C93 C94 1.387(11) .
C93 B3A 1.585(10) .
C94 H94 0.9500 .
C94 C95 1.397(10) .
C95 H95 0.9500 .
C96 C97 1.436(9) .
C96 C101 1.487(9) .
C97 C98 1.468(10) .
C98 H98A 0.9900 .
C98 H98B 0.9900 .
C98 C99 1.543(9) .
C99 H99A 0.9900 .
C99 H99B 0.9900 .
C99 C100 1.535(11) .
C100 H10C 0.9900 .
C100 H10D 0.9900 .
C100 C101 1.526(11) .
C101 H10E 0.9900 .
C101 H10F 0.9900 .
C102 C103 1.423(9) .
C102 C107 1.498(10) .
C103 C104 1.492(11) .
C104 H10G 0.9900 .
C104 H10H 0.9900 .
C104 C105 1.468(12) .
C105 H10I 0.9900 .
C105 H10J 0.9900 .
C105 C106 1.375(11) .
C106 H10K 0.9900 .
C106 H10L 0.9900 .
C106 C107 1.502(12) .
C107 H10M 0.9900 .
C107 H10N 0.9900 .
C108 C109 1.428(9) .
C108 C113 1.483(11) .
C109 C110 1.484(9) .
C110 H11C 0.9900 .
C110 H11D 0.9900 .
C110 C111 1.487(11) .
C111 H11E 0.9900 .
C111 H11F 0.9900 .
C111 C112 1.507(10) .
C112 H11G 0.9900 .
C112 H11H 0.9900 .
C112 C113 1.523(10) .
C113 H11I 0.9900 .
C113 H11J 0.9900 .
C114 H114 0.9500 .
C114 C115 1.393(9) .
C115 C116 1.391(10) .
C115 B4A 1.595(10) .
C116 H116 0.9500 .
C116 C117 1.398(9) .
C117 H117 0.9500 .
C117 C118 1.389(9) .
C118 H118 0.9500 .
F207 B5 1.332(13) .
F203 B5 1.376(15) .
O204 C219 1.494(17) .
O204 C221 1.565(19) .
N4S C7S 1.143(10) .
F201 B5 1.367(12) .
N1S C1S 1.043(18) .
N3S C5S 1.068(18) .
C3S C4S 1.453(13) .
C3S N2S 1.140(12) .
C4S H4SA 0.9800 .
C4S H4SB 0.9800 .
C4S H4SC 0.9800 .
C7S C8S 1.481(11) .
C8S H8SA 0.9800 .
C8S H8SB 0.9800 .
C8S H8SC 0.9800 .
C1S C2S 1.39(2) .
C212 H21A 0.9800 .
C212 H21B 0.9800 .
C212 H21C 0.9800 .
C212 C219 1.410(18) .
F202 B5 1.340(16) .
C5S C6S 1.445(19) .
C6S H6SA 0.9800 .
C6S H6SB 0.9800 .
C6S H6SC 0.9800 .
C2S H2SA 0.9800 .
C2S H2SB 0.9800 .
C2S H2SC 0.9800 .
C218 H21D 0.9800 .
C218 H21E 0.9800 .
C218 H21F 0.9800 .
C218 C219 1.503(18) .
C219 H219 1.0000 .
C221 H221 1.0000 .
C221 C224 1.51(2) .
C221 C225 1.61(3) .
C224 H22A 0.9800 .
C224 H22B 0.9800 .
C224 H22C 0.9800 .
C225 H22D 0.9800 .
C225 H22E 0.9800 .
C225 H22F 0.9800 .
F7 B6 1.353(4) .
F8 B6 1.355(4) .
B6 F5 1.362(4) .
B6 F6 1.361(4) .
B6 F8A 1.349(12) .
B6 F5A 1.271(11) .
B6 F6A 1.174(11) .
B6 F7A 1.257(11) .
C10S H10O 0.9800 .
C10S H10P 0.9800 .
C10S H10Q 0.9800 .
C10S C9S 1.409(17) .
C9S N5S 1.086(17) .
C12S H12C 0.9800 .
C12S H12D 0.9800 .
C12S H12E 0.9800 .
C12S C11S 1.424(17) .
C11S N6S 1.201(17) .
C25S H25A 0.9800 .
C25S H25B 0.9800 .
C25S H25C 0.9800 .
C25S C24S 1.484(17) .
C24S H24S 1.0000 .
C24S O0AA 1.445(18) .
C24S C26S 1.415(18) .
C23S H23A 0.9800 .
C23S H23B 0.9800 .
C23S H23C 0.9800 .
C23S C21S 1.507(18) .
O0AA C21S 1.466(18) .
C22S H22G 0.9800 .
C22S H22H 0.9800 .
C22S H22I 0.9800 .
C22S C21S 1.477(19) .
C21S H21S 1.0000 .
C26S H26A 0.9800 .
C26S H26B 0.9800 .
C26S H26C 0.9800 .
C19S H19A 0.9801 .
C19S H19B 0.9801 .
C19S H19C 0.9801 .
C19S S1S 1.53(6) .
S1S C20S 1.835(19) .
S1S O3S 1.38(4) .
C20S H20A 0.9891 .
C20S H20B 0.9890 .
C20S H20C 0.9891 .
F8A F6A 1.702(13) .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
Pd1 N13 C19 C20 -177.8(5) .
Pd1 N13 C23 C22 178.3(6) .
Pd1 N14 C55 C56 174.5(5) 2_666
Pd1 N14 C59 C58 -173.5(6) 2_666
Pd1 N27 C78 C79 174.7(5) .
Pd1 N27 C82 C81 -175.3(5) .
Pd1 N28 C114 C115 -177.2(5) 2_666
Pd1 N28 C118 C117 176.3(6) 2_666
Fe1 N1 C1 C2 3.6(8) .
Fe1 N1 C1 C6 -175.4(5) .
Fe1 N2 C2 C1 8.2(8) .
Fe1 N2 C2 C3 -168.3(5) .
Fe1 N3 C7 C8 2.6(7) .
Fe1 N3 C7 C12 -179.9(5) .
Fe1 N4 C8 C7 6.1(7) .
Fe1 N4 C8 C9 -171.6(5) .
Fe1 N5 C13 C14 8.9(8) .
Fe1 N5 C13 C18 -169.4(6) .
Fe1 N6 C14 C13 3.1(8) .
Fe1 N6 C14 C15 -178.3(6) .
Fe2 N7 C37 C38 -6.8(11) .
Fe2 N7 C37 C42 174.4(8) .
Fe2 N8 C38 C37 -1.2(10) .
Fe2 N8 C38 C39 179.4(6) .
Fe2 N9 C43 C44 -3.9(9) .
Fe2 N9 C43 C48 177.2(6) .
Fe2 N10 C44 C43 -2.5(9) .
Fe2 N10 C44 C45 178.6(5) .
Fe2 N11 C49 C50 -0.8(9) .
Fe2 N11 C49 C54 178.2(6) .
Fe2 N12 C50 C49 -3.2(11) .
Fe2 N12 C50 C51 178.5(7) .
Fe3 N15 C66 C67 5.8(7) .
Fe3 N15 C66 C71 -173.2(5) .
Fe3 N16 C67 C66 6.2(8) .
Fe3 N16 C67 C68 -172.7(5) .
Fe3 N17 C60 C61 10.4(7) .
Fe3 N17 C60 C65 -169.3(5) .
Fe3 N18 C61 C60 4.2(8) .
Fe3 N18 C61 C62 -176.1(5) .
Fe3 N19 C72 C73 3.9(7) .
Fe3 N19 C72 C77 -178.0(5) .
Fe3 N20 C73 C72 9.0(7) .
Fe3 N20 C73 C74 -168.9(5) .
Fe4 N21 C96 C97 4.8(11) .
Fe4 N21 C96 C101 179.6(6) .
Fe4 N22 C97 C96 5.2(8) .
Fe4 N22 C97 C98 -175.9(5) .
Fe4 N23 C102 C103 3.5(10) .
Fe4 N23 C102 C107 -175.3(7) .
Fe4 N24 C103 C102 4.4(12) .
Fe4 N24 C103 C104 177.9(7) .
Fe4 N25 C108 C109 4.5(10) .
Fe4 N25 C108 C113 -176.7(7) .
Fe4 N26 C109 C108 0.0(10) .
Fe4 N26 C109 C110 -179.1(6) .
O1 N1 C1 C2 176.1(5) .
O1 N1 C1 C6 -2.9(10) .
O2 N2 C2 C1 176.0(5) .
O2 N2 C2 C3 -0.5(9) .
O3 N3 C7 C8 175.7(5) .
O3 N3 C7 C12 -6.8(9) .
O4 N4 C8 C7 174.9(5) .
O4 N4 C8 C9 -2.8(9) .
O5 N5 C13 C14 176.1(6) .
O5 N5 C13 C18 -2.2(10) .
O6 N6 C14 C13 175.5(6) .
O6 N6 C14 C15 -5.9(10) .
O7 N7 C37 C38 177.1(8) .
O7 N7 C37 C42 -1.7(15) .
O8 N8 C38 C37 -177.5(7) .
O8 N8 C38 C39 3.1(13) .
O9 N9 C43 C44 180.0(6) .
O9 N9 C43 C48 1.1(12) .
O10 N10 C44 C43 178.5(7) .
O10 N10 C44 C45 -0.5(12) .
O11 N11 C49 C50 -176.3(7) .
O11 N11 C49 C54 2.6(12) .
O12 N12 C50 C49 178.1(7) .
O12 N12 C50 C51 -0.3(14) .
O13 N15 C66 C67 174.0(5) .
O13 N15 C66 C71 -5.0(9) .
O14 N16 C67 C66 174.9(5) .
O14 N16 C67 C68 -4.0(10) .
O15 N17 C60 C61 175.7(5) .
O15 N17 C60 C65 -4.0(10) .
O16 N18 C61 C60 175.6(5) .
O16 N18 C61 C62 -4.7(10) .
O17 N19 C72 C73 175.5(5) .
O17 N19 C72 C77 -6.4(9) .
O18 N20 C73 C72 176.2(5) .
O18 N20 C73 C74 -1.7(9) .
O19 N23 C102 C103 -179.5(7) .
O19 N23 C102 C107 1.8(13) .
O20 N24 C103 C102 -178.3(8) .
O20 N24 C103 C104 -4.8(15) .
O21 N21 C96 C97 -177.8(7) .
O21 N21 C96 C101 -3.0(13) .
O22 N22 C97 C96 -179.4(6) .
O22 N22 C97 C98 -0.5(11) .
O23 N25 C108 C109 -178.9(7) .
O23 N25 C108 C113 -0.1(13) .
O24 N26 C109 C108 179.8(7) .
O24 N26 C109 C110 0.7(13) .
N1 Fe1 N6 O6 111.8(5) .
N1 Fe1 N6 C14 -76.6(6) .
N1 O1 B1 O3 55.5(7) .
N1 O1 B1 O5 -68.6(7) .
N1 O1 B1 C20 175.2(5) .
N1 C1 C2 N2 -7.4(8) .
N1 C1 C2 C3 169.2(6) .
N1 C1 C6 C5 -178.2(7) .
N2 Fe1 N6 O6 38.2(5) .
N2 Fe1 N6 C14 -150.2(6) .
N2 O2 B2 O4 -67.2(7) .
N2 O2 B2 O6 54.6(7) .
N2 O2 B2 C24 173.6(5) .
N2 C2 C3 C4 170.7(8) .
N3 Fe1 N6 O6 -108.1(6) .
N3 Fe1 N6 C14 63.5(8) .
N3 O3 B1 O1 -69.1(7) .
N3 O3 B1 O5 54.0(7) .
N3 O3 B1 C20 171.0(5) .
N3 C7 C8 N4 -5.4(8) .
N3 C7 C8 C9 172.3(6) .
N3 C7 C12 C11 -154.0(6) .
N4 Fe1 N6 O6 -47.9(5) .
N4 Fe1 N6 C14 123.8(6) .
N4 O4 B2 O2 53.8(7) .
N4 O4 B2 O6 -66.9(7) .
N4 O4 B2 C24 172.4(5) .
N4 C8 C9 C10 -168.7(6) .
N5 Fe1 N6 O6 -170.6(5) .
N5 Fe1 N6 C14 1.1(6) .
N5 O5 B1 O1 55.6(7) .
N5 O5 B1 O3 -68.2(7) .
N5 O5 B1 C20 173.5(5) .
N5 C13 C14 N6 -7.5(9) .
N5 C13 C14 C15 173.9(7) .
N5 C13 C18 C17 160.4(7) .
N6 O6 B2 O2 -66.5(7) .
N6 O6 B2 O4 54.6(7) .
N6 O6 B2 C24 175.2(5) .
N6 C14 C15 C16 178.8(7) .
N7 Fe2 N10 O10 -108.7(7) .
N7 Fe2 N10 C44 72.3(8) .
N7 Fe2 N11 O11 -41.8(7) .
N7 Fe2 N11 C49 142.9(7) .
N7 Fe2 N12 O12 115.1(7) .
N7 Fe2 N12 C50 -63.6(10) .
N7 O7 B3 O9 70.1(9) .
N7 O7 B3 O11 -51.2(10) .
N7 O7 B3 C34 -172.2(7) .
N7 C37 C38 N8 4.9(11) .
N7 C37 C38 C39 -175.6(8) .
N7 C37 C42 C41 -168.3(10) .
N8 Fe2 N10 O10 -37.8(7) .
N8 Fe2 N10 C44 143.3(7) .
N8 Fe2 N11 O11 -111.7(6) .
N8 Fe2 N11 C49 73.0(7) .
N8 Fe2 N12 O12 51.4(8) .
N8 Fe2 N12 C50 -127.3(8) .
N8 O8 B4 O10 -60.8(9) .
N8 O8 B4 O12 59.2(10) .
N8 O8 B4 C56 -177.7(7) .
N8 C38 C39 C40 -177.0(9) .
N9 Fe2 N10 O10 179.4(7) .
N9 Fe2 N10 C44 0.4(7) .
N9 Fe2 N11 O11 43.1(6) .
N9 Fe2 N11 C49 -132.1(7) .
N9 Fe2 N12 O12 -104.3(7) .
N9 Fe2 N12 C50 77.0(9) .
N9 O9 B3 O7 -60.6(9) .
N9 O9 B3 O11 63.0(8) .
N9 O9 B3 C34 179.9(6) .
N9 C43 C44 N10 3.9(10) .
N9 C43 C44 C45 -177.1(7) .
N9 C43 C48 C47 164.8(8) .
N10 Fe2 N11 O11 106.9(7) .
N10 Fe2 N11 C49 -68.3(8) .
N10 Fe2 N12 O12 -35.5(8) .
N10 Fe2 N12 C50 145.8(8) .
N10 O10 B4 O8 66.7(8) .
N10 O10 B4 O12 -56.8(9) .
N10 O10 B4 C56 -173.8(6) .
N10 C44 C45 C46 162.3(8) .
N11 Fe2 N10 O10 112.2(7) .
N11 Fe2 N10 C44 -66.8(9) .
N11 Fe2 N12 O12 -179.1(8) .
N11 Fe2 N12 C50 2.2(8) .
N11 O11 B3 O7 60.8(10) .
N11 O11 B3 O9 -58.6(9) .
N11 O11 B3 C34 -176.1(6) .
N11 C49 C50 N12 2.4(11) .
N11 C49 C50 C51 -179.2(8) .
N11 C49 C54 C53 -173.9(10) .
N12 Fe2 N10 O10 47.5(7) .
N12 Fe2 N10 C44 -131.4(7) .
N12 Fe2 N11 O11 174.6(7) .
N12 Fe2 N11 C49 -0.6(6) .
N12 O12 B4 O8 -50.6(10) .
N12 O12 B4 O10 69.2(9) .
N12 O12 B4 C56 -175.0(7) .
N12 C50 C51 C52 -174.4(11) .
N13 C19 C20 C21 0.6(10) .
N13 C19 C20 B1 -175.9(6) .
N14 C55 C56 C57 -0.2(11) .
N14 C55 C56 B4 177.6(6) .
N15 O13 B1A O15 -68.5(6) .
N15 O13 B1A O17 56.0(6) .
N15 O13 B1A C79 174.4(5) .
N15 C66 C67 N16 -7.5(8) .
N15 C66 C67 C68 171.4(6) .
N15 C66 C71 C70 171.9(6) .
N16 O14 B2A O16 53.5(7) .
N16 O14 B2A O18 -68.6(7) .
N16 O14 B2A C83 173.6(5) .
N16 C67 C68 C69 169.8(7) .
N17 O15 B1A O13 56.1(7) .
N17 O15 B1A O17 -67.6(7) .
N17 O15 B1A C79 172.0(5) .
N17 C60 C61 N18 -9.1(8) .
N17 C60 C61 C62 171.2(6) .
N17 C60 C65 C64 -164.3(7) .
N18 O16 B2A O14 -66.1(7) .
N18 O16 B2A O18 55.4(7) .
N18 O16 B2A C83 175.4(5) .
N18 C61 C62 C63 -155.8(7) .
N19 O17 B1A O13 -67.8(6) .
N19 O17 B1A O15 55.2(7) .
N19 O17 B1A C79 175.2(5) .
N19 C72 C73 N20 -8.0(7) .
N19 C72 C73 C74 170.0(6) .
N19 C72 C77 C76 -158.3(7) .
N20 O18 B2A O14 54.0(7) .
N20 O18 B2A O16 -68.3(6) .
N20 O18 B2A C83 171.0(5) .
N20 C73 C74 C75 -167.5(8) .
N21 Fe4 N25 O23 37.4(8) .
N21 Fe4 N25 C108 -146.4(7) .
N21 O21 B3A O19 -66.7(8) .
N21 O21 B3A O23 54.6(9) .
N21 O21 B3A C93 175.0(7) .
N21 C96 C97 N22 -6.0(10) .
N21 C96 C97 C98 175.1(7) .
N21 C96 C101 C100 172.5(9) .
N22 Fe4 N21 O21 -178.9(8) .
N22 Fe4 N21 C96 -1.7(8) .
N22 Fe4 N25 O23 106.2(7) .
N22 Fe4 N25 C108 -77.7(8) .
N22 O22 B4A O20 60.1(9) .
N22 O22 B4A O24 -65.2(8) .
N22 O22 B4A C115 175.9(6) .
N22 C97 C98 C99 163.3(7) .
N23 Fe4 N21 O21 39.0(8) .
N23 Fe4 N21 C96 -143.9(8) .
N23 Fe4 N25 O23 -47.8(8) .
N23 Fe4 N25 C108 128.4(7) .
N23 O19 B3A O21 56.7(8) .
N23 O19 B3A O23 -63.1(9) .
N23 O19 B3A C93 175.4(6) .
N23 C102 C103 N24 -4.8(12) .
N23 C102 C103 C104 -178.4(9) .
N23 C102 C107 C106 170.4(9) .
N24 Fe4 N21 O21 108.7(8) .
N24 Fe4 N21 C96 -74.2(9) .
N24 Fe4 N25 O23 -111.3(8) .
N24 Fe4 N25 C108 64.8(9) .
N24 O20 B4A O22 -69.4(9) .
N24 O20 B4A O24 53.2(10) .
N24 O20 B4A C115 173.0(7) .
N24 C103 C104 C105 178.9(11) .
N25 Fe4 N21 O21 -48.3(8) .
N25 Fe4 N21 C96 128.9(8) .
N25 O23 B3A O19 52.9(10) .
N25 O23 B3A O21 -65.6(9) .
N25 O23 B3A C93 173.9(7) .
N25 C108 C109 N26 -2.7(11) .
N25 C108 C109 C110 176.4(7) .
N25 C108 C113 C112 166.9(8) .
N26 Fe4 N21 O21 -112.4(7) .
N26 Fe4 N21 C96 64.8(10) .
N26 Fe4 N25 O23 -179.7(8) .
N26 Fe4 N25 C108 -3.6(7) .
N26 O24 B4A O20 -63.7(9) .
N26 O24 B4A O22 57.4(9) .
N26 O24 B4A C115 177.2(7) .
N26 C109 C110 C111 166.5(8) .
N27 C78 C79 C80 0.8(10) .
N27 C78 C79 B1A -177.9(6) .
N28 C114 C115 C116 0.9(11) .
N28 C114 C115 B4A 177.6(7) .
C1 C2 C3 C4 -5.4(11) .
C2 C1 C6 C5 3.0(10) .
C2 C3 C4 C5 35.1(15) .
C3 C4 C5 C6 -46.7(17) .
C4 C5 C6 C1 24.4(14) .
C6 C1 C2 N2 171.6(6) .
C6 C1 C2 C3 -11.8(10) .
C7 C8 C9 C10 13.9(9) .
C8 C7 C12 C11 23.3(9) .
C8 C9 C10 C11 -42.7(8) .
C9 C10 C11 C12 64.9(8) .
C10 C11 C12 C7 -52.0(8) .
C12 C7 C8 N4 177.0(6) .
C12 C7 C8 C9 -5.3(10) .
C13 C14 C15 C16 -2.8(11) .
C14 C13 C18 C17 -17.7(10) .
C14 C15 C16 C17 39.1(9) .
C15 C16 C17 C18 -66.8(8) .
C16 C17 C18 C13 53.5(8) .
C18 C13 C14 N6 170.8(7) .
C18 C13 C14 C15 -7.8(11) .
C19 N13 C23 C22 1.5(10) .
C19 C20 C21 C22 -0.7(11) .
C19 C20 B1 O1 -138.5(6) .
C19 C20 B1 O3 -17.2(9) .
C19 C20 B1 O5 103.0(7) .
C20 C21 C22 C23 1.3(13) .
C21 C20 B1 O1 45.2(9) .
C21 C20 B1 O3 166.6(7) .
C21 C20 B1 O5 -73.2(9) .
C21 C22 C23 N13 -1.7(12) .
C23 N13 C19 C20 -1.0(9) .
C24 C25 C26 C27 0.4(11) .
C25 C24 C29 C28 1.2(10) .
C25 C24 B2 O2 137.9(7) .
C25 C24 B2 O4 18.3(9) .
C25 C24 B2 O6 -103.3(8) .
C25 C26 C27 C28 0.9(10) .
C25 C26 C27 C30 -178.2(6) .
C26 C27 C28 C29 -1.2(10) .
C26 C27 C30 C31 -83.1(9) .
C27 C28 C29 C24 0.1(10) .
C27 C30 C31 C32 -80.7(10) .
C27 C30 C31 C36 101.5(10) .
C28 C27 C30 C31 97.8(8) .
C29 C24 C25 C26 -1.4(10) .
C29 C24 B2 O2 -43.4(8) .
C29 C24 B2 O4 -162.9(6) .
C29 C24 B2 O6 75.5(8) .
C30 C27 C28 C29 177.9(6) .
C30 C31 C32 C33 -178.5(9) .
C30 C31 C36 C35 178.4(9) .
C31 C32 C33 C34 1.9(17) .
C32 C31 C36 C35 0.5(16) .
C32 C33 C34 C35 -3.1(16) .
C32 C33 C34 B3 175.7(9) .
C33 C34 C35 C36 2.9(16) .
C33 C34 B3 O7 19.1(13) .
C33 C34 B3 O9 135.7(9) .
C33 C34 B3 O11 -105.6(10) .
C34 C35 C36 C31 -1.8(18) .
C35 C34 B3 O7 -162.2(9) .
C35 C34 B3 O9 -45.5(11) .
C35 C34 B3 O11 73.1(10) .
C36 C31 C32 C33 -0.6(15) .
C37 C38 C39 C40 3.6(12) .
C38 C37 C42 C41 13.1(13) .
C38 C39 C40 C41 -29.8(15) .
C39 C40 C41 C42 51.5(16) .
C40 C41 C42 C37 -40.4(14) .
C42 C37 C38 N8 -176.3(9) .
C42 C37 C38 C39 3.2(14) .
C43 C44 C45 C46 -16.5(10) .
C44 C43 C48 C47 -13.9(11) .
C44 C45 C46 C47 46.8(10) .
C45 C46 C47 C48 -62.9(11) .
C46 C47 C48 C43 43.3(10) .
C48 C43 C44 N10 -177.2(8) .
C48 C43 C44 C45 1.8(11) .
C49 C50 C51 C52 7.5(14) .
C50 C49 C54 C53 5.0(13) .
C50 C51 C52 C53 -26.8(19) .
C51 C52 C53 C54 37(2) .
C52 C53 C54 C49 -23.5(19) .
C54 C49 C50 N12 -176.6(8) .
C54 C49 C50 C51 1.8(13) .
C55 N14 C59 C58 0.9(10) .
C55 C56 C57 C58 0.2(11) .
C55 C56 B4 O8 126.4(8) .
C55 C56 B4 O10 9.0(9) .
C55 C56 B4 O12 -107.7(8) .
C56 C57 C58 C59 0.4(13) .
C57 C56 B4 O8 -56.0(10) .
C57 C56 B4 O10 -173.5(7) .
C57 C56 B4 O12 69.9(10) .
C57 C58 C59 N14 -0.9(12) .
C59 N14 C55 C56 -0.3(10) .
C60 C61 C62 C63 23.8(9) .
C61 C60 C65 C64 16.1(9) .
C61 C62 C63 C64 -48.7(9) .
C62 C63 C64 C65 60.0(9) .
C63 C64 C65 C60 -40.6(9) .
C65 C60 C61 N18 170.6(6) .
C65 C60 C61 C62 -9.1(10) .
C66 C67 C68 C69 -9.0(9) .
C67 C66 C71 C70 -7.0(9) .
C67 C68 C69 C70 45.1(9) .
C68 C69 C70 C71 -64.3(9) .
C69 C70 C71 C66 42.3(9) .
C71 C66 C67 N16 171.5(6) .
C71 C66 C67 C68 -9.6(10) .
C72 C73 C74 C75 14.8(10) .
C73 C72 C77 C76 19.7(9) .
C73 C74 C75 C76 -35.6(12) .
C74 C75 C76 C77 52.5(14) .
C75 C76 C77 C72 -41.7(12) .
C77 C72 C73 N20 173.8(6) .
C77 C72 C73 C74 -8.2(9) .
C78 N27 C82 C81 -0.9(10) .
C78 C79 C80 C81 -0.8(10) .
C78 C79 B1A O13 143.8(6) .
C78 C79 B1A O15 25.8(9) .
C78 C79 B1A O17 -96.6(7) .
C79 C80 C81 C82 0.1(11) .
C80 C79 B1A O13 -34.8(9) .
C80 C79 B1A O15 -152.8(6) .
C80 C79 B1A O17 84.8(8) .
C80 C81 C82 N27 0.8(11) .
C82 N27 C78 C79 0.1(10) .
C83 C84 C85 C86 0.9(13) .
C84 C83 C88 C87 -4.0(14) .
C84 C83 B2A O14 65.3(9) .
C84 C83 B2A O16 -174.1(7) .
C84 C83 B2A O18 -53.0(9) .
C84 C85 C86 C87 -4.7(13) .
C84 C85 C86 C89 176.8(7) .
C85 C86 C87 C88 4.1(14) .
C85 C86 C89 C90 115.1(9) .
C86 C87 C88 C83 0.3(16) .
C86 C89 C90 C91 -91.9(9) .
C86 C89 C90 C95 90.0(9) .
C87 C86 C89 C90 -63.3(11) .
C88 C83 C84 C85 3.4(12) .
C88 C83 B2A O14 -113.5(8) .
C88 C83 B2A O16 7.1(11) .
C88 C83 B2A O18 128.2(8) .
C89 C86 C87 C88 -177.4(8) .
C89 C90 C91 C92 -176.9(7) .
C89 C90 C95 C94 176.5(7) .
C90 C91 C92 C93 -0.3(12) .
C91 C90 C95 C94 -1.5(11) .
C91 C92 C93 C94 -0.3(11) .
C91 C92 C93 B3A 176.1(7) .
C92 C93 C94 C95 0.0(12) .
C92 C93 B3A O19 -106.7(8) .
C92 C93 B3A O21 10.2(10) .
C92 C93 B3A O23 130.6(8) .
C93 C94 C95 C90 1.0(12) .
C94 C93 B3A O19 69.6(9) .
C94 C93 B3A O21 -173.5(7) .
C94 C93 B3A O23 -53.1(10) .
C95 C90 C91 C92 1.2(11) .
C96 C97 C98 C99 -17.9(9) .
C97 C96 C101 C100 -13.3(11) .
C97 C98 C99 C100 48.8(8) .
C98 C99 C100 C101 -64.0(8) .
C99 C100 C101 C96 44.1(9) .
C101 C96 C97 N22 179.0(7) .
C101 C96 C97 C98 0.0(11) .
C102 C103 C104 C105 -8.5(14) .
C103 C102 C107 C106 -8.2(13) .
C103 C104 C105 C106 28.0(18) .
C104 C105 C106 C107 -40(2) .
C105 C106 C107 C102 27.3(17) .
C107 C102 C103 N24 174.0(9) .
C107 C102 C103 C104 0.4(14) .
C108 C109 C110 C111 -12.5(11) .
C109 C108 C113 C112 -14.4(12) .
C109 C110 C111 C112 44.9(10) .
C110 C111 C112 C113 -64.3(10) .
C111 C112 C113 C108 45.5(11) .
C113 C108 C109 N26 178.4(8) .
C113 C108 C109 C110 -2.4(13) .
C114 N28 C118 C117 -0.4(11) .
C114 C115 C116 C117 -0.5(11) .
C114 C115 B4A O20 -170.7(7) .
C114 C115 B4A O22 73.2(9) .
C114 C115 B4A O24 -47.0(10) .
C115 C116 C117 C118 -0.2(12) .
C116 C115 B4A O20 5.8(11) .
C116 C115 B4A O22 -110.3(9) .
C116 C115 B4A O24 129.5(8) .
C116 C117 C118 N28 0.7(12) .
C118 N28 C114 C115 -0.4(11) .
B1 O1 N1 Fe1 11.9(7) .
B1 O1 N1 C1 -160.1(6) .
B1 O3 N3 Fe1 12.3(7) .
B1 O3 N3 C7 -160.5(6) .
B1 O5 N5 Fe1 12.6(7) .
B1 O5 N5 C13 -153.9(6) .
B1 C20 C21 C22 175.8(7) .
B2 O2 N2 Fe1 12.0(7) .
B2 O2 N2 C2 -155.2(6) .
B2 O4 N4 Fe1 11.7(7) .
B2 O4 N4 C8 -156.3(6) .
B2 O6 N6 Fe1 10.5(7) .
B2 O6 N6 C14 -161.4(6) .
B2 C24 C25 C26 177.4(7) .
B2 C24 C29 C28 -177.7(6) .
B3 O7 N7 Fe2 -13.2(11) .
B3 O7 N7 C37 162.7(9) .
B3 O9 N9 Fe2 -6.0(10) .
B3 O9 N9 C43 170.0(7) .
B3 O11 N11 Fe2 -2.5(10) .
B3 O11 N11 C49 172.8(7) .
B3 C34 C35 C36 -175.9(10) .
B4 O8 N8 Fe2 -1.9(10) .
B4 O8 N8 C38 174.3(7) .
B4 O10 N10 Fe2 -8.6(10) .
B4 O10 N10 C44 170.4(7) .
B4 O12 N12 Fe2 -13.8(11) .
B4 O12 N12 C50 164.9(8) .
B4 C56 C57 C58 -177.5(7) .
B1A O13 N15 Fe3 10.6(7) .
B1A O13 N15 C66 -156.9(6) .
B1A O15 N17 Fe3 11.4(7) .
B1A O15 N17 C60 -153.1(6) .
B1A O17 N19 Fe3 10.7(6) .
B1A O17 N19 C72 -160.6(5) .
B1A C79 C80 C81 177.8(7) .
B2A O14 N16 Fe3 12.8(7) .
B2A O14 N16 C67 -155.3(6) .
B2A O16 N18 Fe3 9.8(7) .
B2A O16 N18 C61 -160.9(6) .
B2A O18 N20 Fe3 13.4(7) .
B2A O18 N20 C73 -153.2(6) .
B2A C83 C84 C85 -175.5(8) .
B2A C83 C88 C87 174.9(9) .
B3A O19 N23 Fe4 8.6(10) .
B3A O19 N23 C102 -168.4(8) .
B3A O21 N21 Fe4 10.0(11) .
B3A O21 N21 C96 -167.4(8) .
B3A O23 N25 Fe4 10.1(11) .
B3A O23 N25 C108 -166.3(8) .
B3A C93 C94 C95 -176.5(7) .
B4A O20 N24 Fe4 10.4(11) .
B4A O20 N24 C103 -166.7(8) .
B4A O22 N22 Fe4 7.0(9) .
B4A O22 N22 C97 -168.3(7) .
B4A O24 N26 Fe4 7.6(10) .
B4A O24 N26 C109 -172.2(8) .
B4A C115 C116 C117 -177.1(8) .
C219 O204 C221 C224 150.3(14) .
C219 O204 C221 C225 -90.2(14) .
C221 O204 C219 C212 -60.6(15) .
C221 O204 C219 C218 177.4(12) .
F7 B6 F8A F6A -45.1(6) .
F7 B6 F6A F8A 123.9(8) .
F8 B6 F8A F6A -142.5(8) .
F8 B6 F6A F8A 37.4(8) .
F5 B6 F8A F6A 143.9(11) .
F5 B6 F6A F8A -151.6(9) .
F6 B6 F8A F6A 55.9(6) .
F6 B6 F6A F8A -63.9(7) .
C25S C24S O0AA C21S 127(3) .
C24S O0AA C21S C23S -120(4) .
C24S O0AA C21S C22S 130(3) .
C26S C24S O0AA C21S -93(4) .
F5A B6 F8A F6A 120.9(8) .
F5A B6 F6A F8A -88.0(9) .
F7A B6 F8A F6A -127.0(8) .
F7A B6 F6A F8A 95.4(11) .
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
9.6411 7.3437 -9.5131 0.5379 -0.7823 0.3140
3.9151 5.8070 10.9214 -0.1789 0.2588 0.9492
-5.2538 -2.2803 14.1948 -0.5353 0.7777 0.3297
-8.1703 -5.4378 12.1736 -0.5664 0.8233 -0.0376
6.8966 3.9987 -13.3713 0.5613 -0.8157 -0.1403
4.7832 12.0993 1.5087 0.4497 -0.0122 0.8931
5.0798 -7.6340 13.2005 -0.9283 0.0236 0.3712
-5.4821 6.6925 -13.3706 0.8957 -0.0227 -0.4442
-2.9505 11.1383 -11.4635 0.9993 -0.0257 -0.0267
-12.0008 4.9971 -7.0004 0.6918 0.5639 -0.4833
-10.9984 -2.0028 -7.9967 0.3738 0.3402 -0.8688
9.0032 -10.9981 2.0046 -0.7513 -0.6711 -0.1747
-13.9993 1.9976 1.0004 0.2915 0.9130 -0.3548
-13.9983 -1.0027 -1.9976 0.2551 0.7516 -0.6521
-7.0023 8.9994 6.9951 0.2971 0.8337 0.5473
13.0003 -3.9972 4.0001 -0.5519 -0.7121 0.4374
-3.9974 -7.0017 -9.9946 0.0892 -0.2428 -0.9745
-11.9965 -6.0017 3.0042 -0.1995 0.7173 -0.6220
1.0049 -12.9987 9.0057 -0.9682 0.0212 -0.2554
