#------------------------------------------------------------------------------
#$Date: 2017-03-05 06:56:22 +0200 (Sun, 05 Mar 2017) $
#$Revision: 193752 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/54/46/1544634.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_1544634
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         'C244 H264 B16 Fe8 N56 O56 Pd2, 4(B F4)'
_chemical_formula_sum            'C244 H264 B20 F16 Fe8 N56 O56 Pd2'
_chemical_formula_weight         6056.90
_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             2016-08-01
_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                96.416(4)
_cell_angle_beta                 91.400(6)
_cell_angle_gamma                109.195(6)
_cell_formula_units_Z            1
_cell_length_a                   20.6996(19)
_cell_length_b                   21.9894(10)
_cell_length_c                   23.0916(12)
_cell_measurement_reflns_used    6738
_cell_measurement_temperature    140.0(1)
_cell_measurement_theta_max      73.5300
_cell_measurement_theta_min      3.8750
_cell_volume                     9843.2(12)
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_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 0.950
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0991
_diffrn_reflns_av_unetI/netI     0.1496
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.950
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            74423
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.950
_diffrn_reflns_theta_full        67.500
_diffrn_reflns_theta_max         76.928
_diffrn_reflns_theta_min         3.603
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    3.576
_exptl_absorpt_correction_T_max  0.639
_exptl_absorpt_correction_T_min  0.393
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
            a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            violet
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.022
_exptl_crystal_description       prism
_exptl_crystal_F_000             3112
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: MeCN/DMSO/diethyl ether '
_exptl_crystal_size_max          0.357
_exptl_crystal_size_mid          0.286
_exptl_crystal_size_min          0.177
_refine_diff_density_max         2.280
_refine_diff_density_min         -3.570
_refine_diff_density_rms         0.131
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1697
_refine_ls_number_reflns         39511
_refine_ls_number_restraints     71
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.2287
_refine_ls_R_factor_gt           0.1499
_refine_ls_shift/su_max          0.015
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0100P)²+90.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2913
_refine_ls_wR_factor_ref         0.3359
_reflns_Friedel_coverage         0.000
_reflns_number_gt                18393
_reflns_number_total             39518
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6sc04732g2.cif
_cod_data_source_block           5
_cod_depositor_comments
'Adding full bibliography for 1544629--1544635.cif.'
_cod_database_code               1544634
_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: H15A(0.5) H15B(0.5) H15C(0.5) H15D(0.5) C16(0.5) H16A(0.5)
 H16B(0.5) C17(0.5) H17A(0.5) H17B(0.5) H18A(0.5) H18B(0.5) H18C(0.5) H18D(0.5)
 H69A(0.5) H69B(0.5) H69C(0.5) H69D(0.5) C70(0.5) H70A(0.5) H70B(0.5) C71(0.5)
 H71A(0.5) H71B(0.5) H72C(0.5) H72D(0.5) H72A(0.5) H72B(0.5) H11E(0.5)
 H11F(0.5) H11G(0.5) H11H(0.5) C114(0.5) H11I(0.5) H11J(0.5) C115(0.5)
 H11K(0.5) H11L(0.5) H11O(0.5) H11P(0.5) H11M(0.5) H11N(0.5) C16A(0.5)
 H16C(0.5) H16D(0.5) C17A(0.5) H17C(0.5) H17D(0.5) C71A(0.5) H71C(0.5)
 H71D(0.5) C70A(0.5) H70C(0.5) H70D(0.5) C12(0.5) H12A(0.5) H12B(0.5) C1A(0.5)
 H1AA(0.5) H1AB(0.5)
 Fixed Uiso: H0AA(0.093) H0AB(0.093) H3A(0.101) H3B(0.101) H3AA(0.1) H3AB(0.1)
 H3CA(0.107) H4A(0.119) H4B(0.119) H5A(0.114) H5B(0.114) H6A(0.087) H6B(0.087)
 H9A(0.082) H9B(0.082) H10A(0.099) H10B(0.099) H11A(0.094) H11B(0.094)
 H15A(0.127) H15B(0.127) H15C(0.127) H15D(0.127) H16A(0.122) H16B(0.122)
 H17A(0.107) H17B(0.107) H18A(0.143) H18B(0.143) H18C(0.143) H18D(0.143)
 H19(0.068) H21(0.087) H22(0.083) H23(0.085) H25(0.095) H26(0.097) H28(0.121)
 H29(0.096) H35A(0.094) H35B(0.094) H36A(0.143) H36B(0.143) H37A(0.137)
 H37B(0.137) H38A(0.102) H38B(0.102) H41A(0.089) H41B(0.089) H42A(0.096)
 H42B(0.096) H43A(0.086) H43B(0.086) H46A(0.123) H46B(0.123) H47A(0.148)
 H47B(0.148) H48A(0.131) H48B(0.131) H49A(0.107) H49B(0.107) H52(0.163)
 H51(0.163) H55(0.163) H54(0.163) H56(0.075) H58(0.089) H59(0.089) H60(0.077)
 H69A(0.127) H69B(0.127) H69C(0.127) H69D(0.127) H70A(0.094) H70B(0.094)
 H71A(0.128) H71B(0.128) H72C(0.131) H72D(0.131) H72A(0.131) H72B(0.131)
 H75A(0.079) H75B(0.079) H76A(0.098) H76B(0.098) H77A(0.083) H77B(0.083)
 H78A(0.073) H78B(0.073) H79(0.079) H81(0.095) H82(0.105) H83(0.088) H85(0.136)
 H86(0.122) H88(0.132) H89(0.115) H90A(0.137) H90B(0.137) H91A(0.151)
 H91B(0.151) H92A(0.129) H92B(0.129) H94(0.112) H95(0.115) H97(0.092)
 H98(0.082) H10C(0.089) H10D(0.089) H10E(0.091) H10F(0.091) H10G(0.105)
 H10H(0.105) H10I(0.099) H10J(0.099) H10K(0.108) H10L(0.108) H10M(0.144)
 H10N(0.144) H10O(0.123) H10P(0.123) H11C(0.112) H11D(0.112) H11E(0.095)
 H11F(0.095) H11G(0.095) H11H(0.095) H11I(0.08) H11J(0.08) H11K(0.086)
 H11L(0.086) H11O(0.099) H11P(0.099) H11M(0.099) H11N(0.099) H117(0.095)
 H119(0.093) H120(0.089) H16C(0.122) H16D(0.122) H17C(0.107) H17D(0.107)
 H71C(0.128) H71D(0.128) H70C(0.094) H70D(0.094) H12A(0.086) H12B(0.086)
 H1AA(0.08) H1AB(0.08) H32A(0.143) H32B(0.143) H31A(0.123) H31B(0.123)
 H30A(0.136) H30B(0.136) F1(0.08) F3(0.08) B9(0.08) F4(0.08) F2(0.08) F7(0.08)
 F6(0.08) F5(0.08) F8(0.08)
 Fixed X: H0AA(1.105) H0AB(1.1407) H3A(0.5453) H3B(0.4675) H3AA(0.7419)
 H3AB(0.7496) H3CA(1.395) H4A(0.5262) H4B(0.5888) H5A(0.4538) H5B(0.5159)
 H6A(0.4957) H6B(0.5734) H9A(0.6904) H9B(0.628) H10A(0.6568) H10B(0.7283)
 H11A(0.6778) H11B(0.6348) H15A(0.3117) H15B(0.324) H15C(0.2976) H15D(0.3305)
 H16A(0.2112) H16B(0.2307) H17A(0.2128) H17B(0.251) H18A(0.334) H18B(0.3039)
 H18C(0.3364) H18D(0.287) H19(0.6068) H21(0.4034) H22(0.4163) H23(0.5217)
 H25(0.5315) H26(0.5244) H28(0.4521) H29(0.4602) H35A(0.8852) H35B(0.9318)
 H36A(0.8457) H36B(0.8184) H37A(0.7396) H37B(0.7403) H38A(0.7709) H38B(0.7318)
 H41A(1.1421) H41B(1.1187) H42A(1.0418) H42B(1.0243) H43A(0.9374) H43B(0.986)
 H46A(1.0307) H46B(1.0042) H47A(0.8992) H47B(0.9556) H48A(0.9384) H48B(0.8715)
 H49A(0.8149) H49B(0.8541) H52(0.7144) H51(0.8065) H55(0.6747) H54(0.5826)
 H56(1.1861) H58(1.0667) H59(1.1628) H60(1.2642) H69A(0.8946) H69B(0.9478)
 H69C(0.9345) H69D(0.8908) H70A(0.9686) H70B(0.8898) H71A(0.9476) H71B(0.8897)
 H72C(0.8423) H72D(0.8998) H72A(0.8467) H72B(0.8795) H75A(0.5681) H75B(0.5979)
 H76A(0.4861) H76B(0.4796) H77A(0.4701) H77B(0.5473) H78A(0.5521) H78B(0.5038)
 H79(0.6803) H81(0.676) H82(0.6436) H83(0.6468) H85(0.6724) H86(0.6848)
 H88(0.89) H89(0.8742) H90A(0.7052) H90B(0.758) H91A(0.7091) H91B(0.6835)
 H92A(0.7628) H92B(0.8218) H94(0.9526) H95(0.8646) H97(0.8371) H98(0.914)
 H10C(1.1042) H10D(1.1692) H10E(1.1065) H10F(1.0835) H10G(0.9882) H10H(0.9921)
 H10I(1.0119) H10J(0.9534) H10K(1.3265) H10L(1.3147) H10M(1.3543) H10N(1.2846)
 H10O(1.2783) H10P(1.2878) H11C(1.1722) H11D(1.1725) H11E(1.1085) H11F(1.0699)
 H11G(1.0447) H11H(1.1161) H11I(0.9641) H11J(1.0082) H11K(0.9333) H11L(0.928)
 H11O(0.9199) H11P(0.9735) H11M(0.9568) H11N(0.9205) H117(1.2428) H119(1.318)
 H120(1.3989) H16C(0.2324) H16D(0.2286) H17C(0.2339) H17D(0.3033) H71C(0.9637)
 H71D(0.9765) H70C(0.994) H70D(0.985) H12A(1.0154) H12B(0.9376) H1AA(1.0607)
 H1AB(1.0347) H32A(0.5252) H32B(0.5016) H31A(0.5235) H31B(0.4504) H30A(0.5559)
 H30B(0.4855)
 Fixed Y: H0AA(0.3296) H0AB(0.3123) H3A(0.3566) H3B(0.3373) H3AA(0.7597)
 H3AB(0.6961) H3CA(0.0298) H4A(0.3237) H4B(0.3894) H5A(0.3868) H5B(0.4016)
 H6A(0.4979) H6B(0.5) H9A(0.5838) H9B(0.5838) H10A(0.693) H10B(0.6807)
 H11A(0.7256) H11B(0.7408) H15A(0.4334) H15B(0.5037) H15C(0.4308) H15D(0.4885)
 H16A(0.4692) H16B(0.4442) H17A(0.5359) H17B(0.5716) H18A(0.6254) H18B(0.5769)
 H18C(0.6255) H18D(0.5556) H19(0.7263) H21(0.6837) H22(0.7702) H23(0.8306)
 H25(0.4321) H26(0.3466) H28(0.2139) H29(0.2976) H35A(0.0205) H35B(0.0889)
 H36A(0.1091) H36B(0.0321) H37A(0.0218) H37B(0.0828) H38A(0.1517) H38B(0.0873)
 H41A(0.4251) H41B(0.39) H42A(0.4452) H42B(0.4011) H43A(0.3581) H43B(0.3641)
 H46A(0.0448) H46B(-0.0029) H47A(-0.0535) H47B(-0.0516) H48A(0.0395) H48B(-
 0.0238) H49A(0.0163) H49B(0.0797) H52(0.2688) H51(0.2638) H55(0.1292)
 H54(0.1341) H56(0.16) H58(0.0338) H59(0.0049) H60(0.0538) H69A(0.4402)
 H69B(0.5048) H69C(0.4788) H69D(0.4487) H70A(0.5033) H70B(0.4917) H71A(0.599)
 H71B(0.5304) H72C(0.6142) H72D(0.6458) H72A(0.5976) H72B(0.6497) H75A(0.2993)
 H75B(0.3087) H76A(0.2857) H76B(0.3298) H77A(0.3778) H77B(0.3824) H78A(0.48)
 H78B(0.4488) H79(0.7126) H81(0.6725) H82(0.7643) H83(0.8348) H85(0.2696)
 H86(0.175) H88(0.2565) H89(0.3449) H90A(0.095) H90B(0.0703) H91A(0.1711)
 H91B(0.0991) H92A(0.1744) H92B(0.1864) H94(0.1948) H95(0.1937) H97(0.0087)
 H98(0.0062) H10C(0.1999) H10D(0.2481) H10E(0.3106) H10F(0.2985) H10G(0.2171)
 H10H(0.2851) H10I(0.2538) H10J(0.1914) H10K(0.178) H10L(0.102) H10M(0.1442)
 H10N(0.0834) H10O(0.171) H10P(0.2162) H11C(0.1773) H11D(0.1048) H11E(-0.1092)
 H11F(-0.0938) H11G(-0.1028) H11H(-0.0953) H11I(-0.1511) H11J(-0.1953) H11K(-
 0.1508) H11L(-0.1978) H11O(-0.0854) H11P(-0.1064) H11M(-0.0922) H11N(-0.0963)
 H117(0.1355) H119(0.0403) H120(0.0797) H16C(0.5028) H16D(0.4768) H17C(0.5826)
 H17D(0.6039) H71C(0.6134) H71D(0.6169) H70C(0.5399) H70D(0.5898) H12A(-0.1562)
 H12B(-0.1912) H1AA(-0.1557) H1AB(-0.1951) H32A(0.127) H32B(0.1893)
 H31A(0.1415) H31B(0.1382) H30A(0.2549) H30B(0.2545)
 Fixed Z: H0AA(0.0431) H0AB(0.0983) H3A(0.7196) H3B(0.7375) H3AA(0.6157)
 H3AB(0.6386) H3CA(0.2044) H4A(0.8194) H4B(0.816) H5A(0.8451) H5B(0.893)
 H6A(0.8679) H6B(0.8614) H9A(0.5694) H9B(0.5272) H10A(0.543) H10B(0.5351)
 H11A(0.7015) H11B(0.6498) H15A(0.5622) H15B(0.5429) H15C(0.5757) H15D(0.5373)
 H16A(0.5683) H16B(0.6267) H17A(0.6575) H17B(0.6057) H18A(0.6706) H18B(0.7176)
 H18C(0.6932) H18D(0.7053) H19(0.8411) H21(0.8279) H22(0.9043) H23(0.9451)
 H25(0.471) H26(0.3955) H28(0.5031) H29(0.5789) H35A(-0.0848) H35B(-0.1024)
 H36A(-0.1417) H36B(-0.1545) H37A(-0.0957) H37B(-0.1276) H38A(-0.0459) H38B(-
 0.0179) H41A(0.1038) H41B(0.1607) H42A(0.1338) H42B(0.0718) H43A(0.1237)
 H43B(0.1805) H46A(0.2101) H46B(0.1501) H47A(0.1855) H47B(0.2348) H48A(0.2859)
 H48B(0.2799) H49A(0.2147) H49B(0.2599) H52(0.288) H51(0.2331) H55(0.1126)
 H54(0.1675) H56(0.0784) H58(-0.0516) H59(-0.0778) H60(-0.0295) H69A(1.0158)
 H69B(0.9964) H69C(0.9872) H69D(1.04) H70A(1.0915) H70B(1.1037) H71A(1.1386)
 H71B(1.1199) H72C(1.1099) H72D(1.0662) H72A(1.1156) H72B(1.0721) H75A(0.9412)
 H75B(1.0074) H76A(1.0151) H76B(0.9661) H77A(1.0622) H77B(1.079) H78A(1.0562)
 H78B(0.9979) H79(0.9395) H81(1.1034) H82(1.1312) H83(1.0653) H85(0.8364)
 H86(0.7873) H88(0.8182) H89(0.8703) H90A(0.7528) H90B(0.7157) H91A(0.689)
 H91B(0.6552) H92A(0.6002) H92B(0.6512) H94(0.493) H95(0.5543) H97(0.5755)
 H98(0.5045) H10C(0.1992) H10D(0.2394) H10E(0.2802) H10F(0.2122) H10G(0.2281)
 H10H(0.2633) H10I(0.3508) H10J(0.3172) H10K(0.4407) H10L(0.4261) H10M(0.5272)
 H10N(0.5209) H10O(0.5913) H10P(0.5401) H11C(0.5511) H11D(0.5522) H11E(0.287)
 H11F(0.2322) H11G(0.2354) H11H(0.2683) H11I(0.2586) H11J(0.2734) H11K(0.275)
 H11L(0.3246) H11O(0.3639) H11P(0.4012) H11M(0.405) H11N(0.342) H117(0.1694)
 H119(0.2751) H120(0.1216) H16C(0.5543) H16D(0.6162) H17C(0.6285) H17D(0.595)
 H71C(1.1302) H71D(1.062) H70C(1.091) H70D(1.0481) H12A(0.3706) H12B(0.3452)
 H1AA(0.3373) H1AB(0.2733) H32A(0.2393) H32B(0.2339) H31A(0.3397) H31B(0.3128)
 H30A(0.3626) H30B(0.3315)
;
_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 0.67035(5) 0.83887(4) 0.93230(4) 0.0631(3) Uani 1 1 d . . . . .
Fe1 Fe 0.50051(11) 0.53521(9) 0.68071(7) 0.0618(5) Uani 1 1 d . . . . .
Fe2 Fe 0.93441(11) 0.15316(8) 0.09018(8) 0.0638(5) Uani 1 1 d . . . . .
Fe3 Fe 0.72618(10) 0.49843(8) 0.94046(7) 0.0597(5) Uani 1 1 d . . . . .
Fe4 Fe 1.10539(12) 0.09252(9) 0.35897(8) 0.0697(6) Uani 1 1 d . . . . .
O1 O 0.5207(5) 0.5893(4) 0.8026(3) 0.087(3) Uani 1 1 d . . . . .
O2 O 0.4907(7) 0.4032(5) 0.6397(4) 0.128(5) Uani 1 1 d . . . . .
O3 O 0.5513(6) 0.6701(4) 0.7347(4) 0.113(4) Uani 1 1 d . . . . .
O4 O 0.5575(5) 0.4836(4) 0.5822(4) 0.087(3) Uani 1 1 d . . . . .
O5 O 0.4352(6) 0.6135(6) 0.7511(4) 0.118(4) Uani 1 1 d . . . . .
O6 O 0.4366(5) 0.4491(5) 0.5748(4) 0.106(4) Uani 1 1 d . . . . .
O7 O 0.7995(6) 0.1679(6) 0.0746(4) 0.109(4) Uani 1 1 d . . . . .
O8 O 0.9941(5) 0.0913(5) 0.0005(4) 0.090(3) Uani 1 1 d . . . . .
O9 O 0.8742(5) 0.2415(4) 0.1507(4) 0.081(3) Uani 1 1 d . . . . .
O10 O 1.0431(6) 0.0988(6) 0.0958(5) 0.111(4) Uani 1 1 d . . . . .
O11 O 0.8228(5) 0.1291(5) 0.1667(5) 0.104(4) Uani 1 1 d . . . . .
O12 O 1.0704(5) 0.1937(5) 0.0475(5) 0.110(3) Uani 1 1 d . U . . .
O14 O 0.5923(7) 0.2095(7) 0.2720(6) 0.141(5) Uani 1 1 d D U . . .
O15 O 0.7474(5) 0.6085(4) 1.0303(4) 0.083(3) Uani 1 1 d . . . . .
O16 O 0.8206(5) 0.4261(5) 0.9211(4) 0.084(3) Uani 1 1 d . . . . .
O17 O 0.7191(4) 0.6272(3) 0.9328(3) 0.066(2) Uani 1 1 d . . . . .
O18 O 0.7349(5) 0.4095(4) 0.8408(3) 0.077(3) Uani 1 1 d . . . . .
O19 O 0.6312(4) 0.5599(3) 0.9892(3) 0.0588(19) Uani 1 1 d . . . . .
O20 O 0.7041(5) 0.3607(4) 0.9311(4) 0.083(3) Uani 1 1 d . . . . .
O21 O 1.0661(6) 0.1245(6) 0.4754(4) 0.101(3) Uani 1 1 d . . . . .
O22 O 1.2443(6) 0.0959(6) 0.3338(4) 0.103(3) Uani 1 1 d . . . . .
O23 O 0.9914(6) 0.1327(6) 0.3958(5) 0.121(5) Uani 1 1 d . . . . .
O24 O 1.1902(6) 0.1440(4) 0.2652(4) 0.102(4) Uani 1 1 d . . . . .
O25 O 0.9865(6) 0.0287(5) 0.4200(4) 0.108(4) Uani 1 1 d . . . . .
O26 O 1.1585(5) 0.0286(4) 0.2639(4) 0.094(3) Uani 1 1 d . . . . .
O27 O 0.8022(6) 0.1569(5) 0.7643(5) 0.102(4) Uani 1 1 d . . . . .
O28 O 0.7900(5) 0.0948(4) 0.6081(4) 0.099(3) Uani 1 1 d . . . . .
N1 N 0.5184(6) 0.5371(5) 0.7627(3) 0.074(3) Uani 1 1 d . . . . .
N2 N 0.4992(8) 0.4497(5) 0.6871(4) 0.099(4) Uani 1 1 d . . . . .
N3 N 0.5565(7) 0.6249(5) 0.6901(4) 0.088(4) Uani 1 1 d . . . . .
N4 N 0.5634(6) 0.5386(5) 0.6221(4) 0.071(3) Uani 1 1 d . . . . .
N5 N 0.4283(7) 0.5683(6) 0.7028(5) 0.102(5) Uani 1 1 d . . . . .
N6 N 0.4289(6) 0.4939(6) 0.6200(4) 0.087(4) Uani 1 1 d . . . . .
N7 N 0.8531(7) 0.1461(6) 0.0519(5) 0.110(5) Uani 1 1 d . . . . .
N8 N 0.9381(6) 0.1080(5) 0.0142(4) 0.073(3) Uani 1 1 d . . . . .
N9AA N 0.8803(6) 0.1149(5) 0.1509(5) 0.086(3) Uani 1 1 d . . . . .
N10 N 0.9855(6) 0.1046(6) 0.1205(5) 0.083(3) Uani 1 1 d . . . . .
N11 N 0.9312(6) 0.2355(5) 0.1260(5) 0.074(3) Uani 1 1 d . . . . .
N12 N 1.0174(6) 0.2108(5) 0.0749(6) 0.097(4) Uani 1 1 d . . . . .
N13 N 0.5842(6) 0.7891(5) 0.9000(4) 0.076(3) Uani 1 1 d . U . . .
N14 N 1.2391(6) 0.1117(4) 0.0307(4) 0.077(3) Uani 1 1 d . . . . .
N15 N 0.7700(6) 0.5579(5) 1.0062(5) 0.083(3) Uani 1 1 d . . . . .
N16 N 0.8092(6) 0.4787(5) 0.9521(5) 0.072(3) Uani 1 1 d . . . . .
N17 N 0.7246(5) 0.5697(4) 0.9030(4) 0.065(3) Uani 1 1 d . . . . .
N18 N 0.7252(6) 0.4667(4) 0.8597(4) 0.070(3) Uani 1 1 d . . . . .
N19 N 0.6427(5) 0.5023(4) 0.9736(4) 0.058(2) Uani 1 1 d . . . . .
N20 N 0.6803(6) 0.4101(4) 0.9511(4) 0.071(3) Uani 1 1 d . . . . .
N21 N 1.1161(6) 0.1213(5) 0.4418(4) 0.076(3) Uani 1 1 d . . . . .
N22 N 1.1976(8) 0.1015(6) 0.3772(5) 0.101(4) Uani 1 1 d . . . . .
N23 N 1.0405(7) 0.1372(6) 0.3568(5) 0.099(4) Uani 1 1 d . . . . .
N24 N 1.1347(6) 0.1454(5) 0.2983(4) 0.077(3) Uani 1 1 d . . . . .
N25 N 1.0340(6) 0.0251(6) 0.3779(5) 0.088(4) Uani 1 1 d . . . . .
N26 N 1.1089(6) 0.0208(5) 0.3038(5) 0.085(4) Uani 1 1 d . . . . .
N27 N 0.6628(5) 0.7797(4) 0.9942(4) 0.057(2) Uani 1 1 d . . . . .
N28 N 1.3168(5) 0.1083(4) 0.1355(4) 0.061(2) Uani 1 1 d . . . . .
C0AA C 1.1016(7) 0.3250(5) 0.0852(6) 0.078(4) Uani 1 1 d . . . . .
H0AA H 1.1050 0.3296 0.0431 0.093 Uiso 1 1 calc R . . . .
H0AB H 1.1407 0.3123 0.0983 0.093 Uiso 1 1 calc R . . . .
C1 C 0.5194(7) 0.4857(5) 0.7831(4) 0.063(3) Uani 1 1 d . . . . .
C2 C 0.5132(8) 0.4333(6) 0.7369(5) 0.075(4) Uani 1 1 d . . . . .
C3 C 0.5141(8) 0.3694(6) 0.7464(5) 0.084(4) Uani 1 1 d . . . . .
H3A H 0.5453 0.3566 0.7196 0.101 Uiso 1 1 calc R . . . .
H3B H 0.4675 0.3373 0.7375 0.101 Uiso 1 1 calc R . . . .
C3AA C 0.7169(8) 0.7139(6) 0.6205(5) 0.083(4) Uani 1 1 d . . . . .
H3AA H 0.7419 0.7597 0.6157 0.100 Uiso 1 1 calc R . . . .
H3AB H 0.7496 0.6961 0.6386 0.100 Uiso 1 1 calc R . . . .
C3CA C 1.3639(8) 0.0522(6) 0.1977(6) 0.089(4) Uani 1 1 d . . . . .
H3CA H 1.3950 0.0298 0.2044 0.107 Uiso 1 1 calc R . . . .
C4 C 0.5383(9) 0.3690(7) 0.8106(6) 0.099(5) Uani 1 1 d . . . . .
H4A H 0.5262 0.3237 0.8194 0.119 Uiso 1 1 calc R . . . .
H4B H 0.5888 0.3894 0.8160 0.119 Uiso 1 1 calc R . . . .
C5 C 0.5041(9) 0.4063(7) 0.8523(5) 0.095(5) Uani 1 1 d . . . . .
H5A H 0.4538 0.3868 0.8451 0.114 Uiso 1 1 calc R . . . .
H5B H 0.5159 0.4016 0.8930 0.114 Uiso 1 1 calc R . . . .
C6 C 0.5255(7) 0.4779(6) 0.8456(4) 0.072(3) Uani 1 1 d . . . . .
H6A H 0.4957 0.4979 0.8679 0.087 Uiso 1 1 calc R . . . .
H6B H 0.5734 0.5000 0.8614 0.087 Uiso 1 1 calc R . . . .
C7 C 0.6088(7) 0.6453(6) 0.6573(5) 0.065(3) Uani 1 1 d . . . . .
C8 C 0.6080(6) 0.5915(5) 0.6141(4) 0.057(3) Uani 1 1 d . . . . .
C9 C 0.6550(7) 0.6043(6) 0.5644(5) 0.068(3) Uani 1 1 d . . . . .
H9A H 0.6904 0.5838 0.5694 0.082 Uiso 1 1 calc R . . . .
H9B H 0.6280 0.5838 0.5272 0.082 Uiso 1 1 calc R . . . .
C10 C 0.6898(8) 0.6753(6) 0.5608(5) 0.082(4) Uani 1 1 d . . . . .
H10A H 0.6568 0.6930 0.5430 0.099 Uiso 1 1 calc R . . . .
H10B H 0.7283 0.6807 0.5351 0.099 Uiso 1 1 calc R . . . .
C11 C 0.6585(7) 0.7109(6) 0.6607(5) 0.079(4) Uani 1 1 d . . . . .
H11A H 0.6778 0.7256 0.7015 0.094 Uiso 1 1 calc R . . . .
H11B H 0.6348 0.7408 0.6498 0.094 Uiso 1 1 calc R . . . .
C13 C 0.3751(8) 0.5531(7) 0.6696(6) 0.079(4) Uani 1 1 d . . . . .
C14 C 0.3744(7) 0.5065(8) 0.6202(5) 0.081(4) Uani 1 1 d . . . . .
C15 C 0.3154(8) 0.4786(9) 0.5766(6) 0.106(6) Uani 1 1 d D . . . .
H15A H 0.3117 0.4334 0.5622 0.127 Uiso 0.5 1 calc R . P A 1
H15B H 0.3240 0.5037 0.5429 0.127 Uiso 0.5 1 calc R . P A 1
H15C H 0.2976 0.4308 0.5757 0.127 Uiso 0.5 1 calc R . P B 2
H15D H 0.3305 0.4885 0.5373 0.127 Uiso 0.5 1 calc R . P B 2
C16 C 0.2463(18) 0.4787(14) 0.6010(16) 0.102(7) Uiso 0.5 1 d D . P C 1
H16A H 0.2112 0.4692 0.5683 0.122 Uiso 0.5 1 calc R . P C 1
H16B H 0.2307 0.4442 0.6267 0.122 Uiso 0.5 1 calc R . P C 1
C17 C 0.2536(16) 0.5422(13) 0.6344(13) 0.089(6) Uiso 0.5 1 d D . P C 1
H17A H 0.2128 0.5359 0.6575 0.107 Uiso 0.5 1 calc R . P C 1
H17B H 0.2510 0.5716 0.6057 0.107 Uiso 0.5 1 calc R . P C 1
C18 C 0.3177(9) 0.5791(10) 0.6769(6) 0.119(7) Uani 1 1 d . . . . .
H18A H 0.3340 0.6254 0.6706 0.143 Uiso 0.5 1 calc R . P C 1
H18B H 0.3039 0.5769 0.7176 0.143 Uiso 0.5 1 calc R . P C 1
H18C H 0.3364 0.6255 0.6932 0.143 Uiso 0.5 1 calc R . P C 2
H18D H 0.2870 0.5556 0.7053 0.143 Uiso 0.5 1 calc R . P C 2
C19 C 0.5684(6) 0.7368(5) 0.8549(4) 0.057(3) Uani 1 1 d . . . . .
H19 H 0.6068 0.7263 0.8411 0.068 Uiso 1 1 calc R . . . .
C20 C 0.5078(7) 0.6994(6) 0.8284(5) 0.064(3) Uani 1 1 d . . . . .
C21 C 0.4471(7) 0.7097(6) 0.8456(5) 0.073(3) Uani 1 1 d . . . . .
H21 H 0.4034 0.6837 0.8279 0.087 Uiso 1 1 calc R . . . .
C22 C 0.4553(7) 0.7607(6) 0.8907(5) 0.069(3) Uani 1 1 d . . . . .
H22 H 0.4163 0.7702 0.9043 0.083 Uiso 1 1 calc R . . . .
C23 C 0.5194(8) 0.7967(5) 0.9150(5) 0.071(4) Uani 1 1 d . . . . .
H23 H 0.5217 0.8306 0.9451 0.085 Uiso 1 1 calc R . . . .
C24 C 0.4934(6) 0.3728(5) 0.5335(4) 0.061(3) Uani 1 1 d . . . . .
C25 C 0.5147(7) 0.3881(6) 0.4784(5) 0.079(4) Uani 1 1 d . . . . .
H25 H 0.5315 0.4321 0.4710 0.095 Uiso 1 1 calc R . . . .
C26 C 0.5109(7) 0.3370(7) 0.4334(5) 0.081(4) Uani 1 1 d . . . . .
H26 H 0.5244 0.3466 0.3955 0.097 Uiso 1 1 calc R . . . .
C27 C 0.4881(9) 0.2744(7) 0.4446(6) 0.097(5) Uani 1 1 d . . . . .
C28 C 0.4684(9) 0.2581(7) 0.4963(6) 0.101(5) Uani 1 1 d . . . . .
H28 H 0.4521 0.2139 0.5031 0.121 Uiso 1 1 calc R . . . .
C29 C 0.4726(8) 0.3088(6) 0.5412(5) 0.080(4) Uani 1 1 d . . . . .
H29 H 0.4602 0.2976 0.5789 0.096 Uiso 1 1 calc R . . . .
C33 C 0.8354(6) 0.1166(6) -0.0031(5) 0.067(3) Uani 1 1 d . . . . .
C34 C 0.8906(7) 0.0969(5) -0.0235(6) 0.065(3) Uani 1 1 d . . . . .
C35 C 0.8884(8) 0.0664(6) -0.0850(5) 0.078(4) Uani 1 1 d . . . . .
H35A H 0.8852 0.0205 -0.0848 0.094 Uiso 1 1 calc R . . . .
H35B H 0.9318 0.0889 -0.1024 0.094 Uiso 1 1 calc R . . . .
C36 C 0.8290(9) 0.0690(9) -0.1229(7) 0.119(6) Uani 1 1 d . . . . .
H36A H 0.8457 0.1091 -0.1417 0.143 Uiso 1 1 calc R . . . .
H36B H 0.8184 0.0321 -0.1545 0.143 Uiso 1 1 calc R . . . .
C37 C 0.7665(9) 0.0675(9) -0.0994(7) 0.114(6) Uani 1 1 d . . . . .
H37A H 0.7396 0.0218 -0.0957 0.137 Uiso 1 1 calc R . . . .
H37B H 0.7403 0.0828 -0.1276 0.137 Uiso 1 1 calc R . . . .
C38 C 0.7721(7) 0.1083(7) -0.0396(6) 0.085(4) Uani 1 1 d . . . . .
H38A H 0.7709 0.1517 -0.0459 0.102 Uiso 1 1 calc R . . . .
H38B H 0.7318 0.0873 -0.0179 0.102 Uiso 1 1 calc R . . . .
C39 C 0.9809(6) 0.2867(5) 0.1204(5) 0.060(3) Uani 1 1 d . . . . .
C40 C 1.0368(6) 0.2736(6) 0.0936(6) 0.069(3) Uani 1 1 d . . . . .
C41 C 1.1060(7) 0.3897(5) 0.1191(6) 0.074(4) Uani 1 1 d . . . . .
H41A H 1.1421 0.4251 0.1038 0.089 Uiso 1 1 calc R . . . .
H41B H 1.1187 0.3900 0.1607 0.089 Uiso 1 1 calc R . . . .
C42 C 1.0365(7) 0.4015(6) 0.1136(6) 0.080(4) Uani 1 1 d . . . . .
H42A H 1.0418 0.4452 0.1338 0.096 Uiso 1 1 calc R . . . .
H42B H 1.0243 0.4011 0.0718 0.096 Uiso 1 1 calc R . . . .
C43 C 0.9816(7) 0.3545(5) 0.1374(6) 0.072(3) Uani 1 1 d . . . . .
H43A H 0.9374 0.3581 0.1237 0.086 Uiso 1 1 calc R . . . .
H43B H 0.9860 0.3641 0.1805 0.086 Uiso 1 1 calc R . . . .
C44 C 0.8998(7) 0.0787(6) 0.1814(6) 0.076(4) Uani 1 1 d . . . . .
C45 C 0.9608(8) 0.0695(6) 0.1606(6) 0.078(4) Uani 1 1 d . . . . .
C46 C 0.9900(9) 0.0217(8) 0.1830(7) 0.103(5) Uani 1 1 d . . . . .
H46A H 1.0307 0.0448 0.2101 0.123 Uiso 1 1 calc R . . . .
H46B H 1.0042 -0.0029 0.1501 0.123 Uiso 1 1 calc R . . . .
C47 C 0.9350(10) -0.0244(8) 0.2146(8) 0.123(7) Uani 1 1 d . . . . .
H47A H 0.8992 -0.0535 0.1855 0.148 Uiso 1 1 calc R . . . .
H47B H 0.9556 -0.0516 0.2348 0.148 Uiso 1 1 calc R . . . .
C48 C 0.9024(10) 0.0088(8) 0.2578(7) 0.109(6) Uani 1 1 d . . . . .
H48A H 0.9384 0.0395 0.2859 0.131 Uiso 1 1 calc R . . . .
H48B H 0.8715 -0.0238 0.2799 0.131 Uiso 1 1 calc R . . . .
C49 C 0.8606(8) 0.0465(7) 0.2301(6) 0.089(4) Uani 1 1 d . . . . .
H49A H 0.8149 0.0163 0.2147 0.107 Uiso 1 1 calc R . . . .
H49B H 0.8541 0.0797 0.2599 0.107 Uiso 1 1 calc R . . . .
C53 C 0.6399(5) 0.2019(6) 0.2329(5) 0.135(3) Uani 1 1 d . . . . .
C52 C 0.7064(6) 0.2405(6) 0.2524(4) 0.135(3) Uani 1 1 d G . . . .
H52 H 0.7144 0.2688 0.2880 0.163 Uiso 1 1 calc R . . . .
C51 C 0.7610(5) 0.2375(6) 0.2198(5) 0.135(3) Uani 1 1 d G . . . .
H51 H 0.8065 0.2638 0.2331 0.163 Uiso 1 1 calc R . . . .
C50 C 0.7493(5) 0.1960(6) 0.1677(5) 0.135(3) Uani 1 1 d G . . . .
C55 C 0.6828(6) 0.1575(6) 0.1482(4) 0.135(3) Uani 1 1 d G . . . .
H55 H 0.6747 0.1292 0.1126 0.163 Uiso 1 1 calc R . . . .
C54 C 0.6281(5) 0.1605(6) 0.1808(5) 0.135(3) Uani 1 1 d G . . . .
H54 H 0.5826 0.1341 0.1675 0.163 Uiso 1 1 calc R . . . .
C56 C 1.1809(6) 0.1283(5) 0.0455(5) 0.063(3) Uani 1 1 d . . . . .
H56 H 1.1861 0.1600 0.0784 0.075 Uiso 1 1 calc R . . . .
C57 C 1.1178(7) 0.1030(5) 0.0167(6) 0.070(3) Uani 1 1 d . . . . .
C58 C 1.1098(7) 0.0544(6) -0.0306(6) 0.075(4) Uani 1 1 d . . . . .
H58 H 1.0667 0.0338 -0.0516 0.089 Uiso 1 1 calc R . . . .
C59 C 1.1669(7) 0.0375(6) -0.0458(6) 0.075(4) Uani 1 1 d . . . . .
H59 H 1.1628 0.0049 -0.0778 0.089 Uiso 1 1 calc R . . . .
C60 C 1.2266(7) 0.0662(6) -0.0164(5) 0.064(3) Uani 1 1 d . . . . .
H60 H 1.2642 0.0538 -0.0295 0.077 Uiso 1 1 calc R . . . .
C61 C 0.7208(6) 0.5656(5) 0.8471(5) 0.059(3) Uani 1 1 d . . . . .
C62 C 0.7244(7) 0.5044(6) 0.8211(5) 0.073(4) Uani 1 1 d . . . . .
C63 C 0.7303(7) 0.4889(6) 0.7565(5) 0.069(3) Uani 1 1 d . . . . .
C64 C 0.7012(8) 0.5316(6) 0.7213(5) 0.085(4) Uani 1 1 d . . . . .
C65 C 0.7358(8) 0.6040(6) 0.7486(5) 0.078(4) Uani 1 1 d . . . . .
C66 C 0.7120(7) 0.6161(5) 0.8115(5) 0.070(4) Uani 1 1 d . . . . .
C67 C 0.8291(8) 0.5587(8) 1.0294(6) 0.085(4) Uani 1 1 d . . . . .
C68 C 0.8484(8) 0.5076(8) 0.9981(6) 0.083(4) Uani 1 1 d . . . . .
C69 C 0.9081(8) 0.4881(9) 1.0202(7) 0.105(6) Uani 1 1 d . . . . .
H69A H 0.8946 0.4402 1.0158 0.127 Uiso 0.5 1 calc R . P D 1
H69B H 0.9478 0.5048 0.9964 0.127 Uiso 0.5 1 calc R . P D 1
H69C H 0.9345 0.4788 0.9872 0.127 Uiso 0.5 1 calc R . P E 2
H69D H 0.8908 0.4487 1.0400 0.127 Uiso 0.5 1 calc R . P E 2
C70 C 0.9273(15) 0.5131(14) 1.0793(12) 0.078(5) Uiso 0.5 1 d . . P F 1
H70A H 0.9686 0.5033 1.0915 0.094 Uiso 0.5 1 calc R . P F 1
H70B H 0.8898 0.4917 1.1037 0.094 Uiso 0.5 1 calc R . P F 1
C71 C 0.9192(19) 0.5699(19) 1.1048(16) 0.107(8) Uiso 0.5 1 d . . P F 2
H71A H 0.9476 0.5990 1.1386 0.128 Uiso 0.5 1 calc R . P F 2
H71B H 0.8897 0.5304 1.1199 0.128 Uiso 0.5 1 calc R . P F 2
C72 C 0.8719(8) 0.6046(9) 1.0797(7) 0.109(6) Uani 1 1 d . . . . .
H72C H 0.8423 0.6142 1.1099 0.131 Uiso 0.5 1 calc R . P F 2
H72D H 0.8998 0.6458 1.0662 0.131 Uiso 0.5 1 calc R . P F 2
H72A H 0.8467 0.5976 1.1156 0.131 Uiso 0.5 1 calc R . P F 1
H72B H 0.8795 0.6497 1.0721 0.131 Uiso 0.5 1 calc R . P F 1
C73 C 0.6016(6) 0.4508(5) 0.9899(4) 0.055(3) Uani 1 1 d . . . . .
C74 C 0.6208(6) 0.3932(5) 0.9722(5) 0.058(3) Uani 1 1 d . . . . .
C75 C 0.5754(6) 0.3272(5) 0.9791(5) 0.066(3) Uani 1 1 d . . . . .
H75A H 0.5681 0.2993 0.9412 0.079 Uiso 1 1 calc R . . . .
H75B H 0.5979 0.3087 1.0074 0.079 Uiso 1 1 calc R . . . .
C76 C 0.5089(7) 0.3272(6) 0.9996(6) 0.082(4) Uani 1 1 d . . . . .
H76A H 0.4861 0.2857 1.0151 0.098 Uiso 1 1 calc R . . . .
H76B H 0.4796 0.3298 0.9661 0.098 Uiso 1 1 calc R . . . .
C77 C 0.5154(7) 0.3829(6) 1.0466(5) 0.069(3) Uani 1 1 d . . . . .
H77A H 0.4701 0.3778 1.0622 0.083 Uiso 1 1 calc R . . . .
H77B H 0.5473 0.3824 1.0790 0.083 Uiso 1 1 calc R . . . .
C78 C 0.5406(6) 0.4443(5) 1.0235(5) 0.061(3) Uani 1 1 d . . . . .
H78A H 0.5521 0.4800 1.0562 0.073 Uiso 1 1 calc R . . . .
H78B H 0.5038 0.4488 0.9979 0.073 Uiso 1 1 calc R . . . .
C79 C 0.6745(6) 0.7235(5) 0.9795(5) 0.066(3) Uani 1 1 d . . . . .
H79 H 0.6803 0.7126 0.9395 0.079 Uiso 1 1 calc R . . . .
C80 C 0.6789(6) 0.6802(5) 1.0168(5) 0.057(3) Uani 1 1 d . . . . .
C81 C 0.6706(7) 0.6985(6) 1.0747(5) 0.079(4) Uani 1 1 d . . . . .
H81 H 0.6760 0.6725 1.1034 0.095 Uiso 1 1 calc R . . . .
C82 C 0.6542(8) 0.7549(7) 1.0921(5) 0.088(4) Uani 1 1 d . . . . .
H82 H 0.6436 0.7643 1.1312 0.105 Uiso 1 1 calc R . . . .
C83 C 0.6536(7) 0.7948(6) 1.0529(5) 0.073(4) Uani 1 1 d . . . . .
H83 H 0.6468 0.8348 1.0653 0.088 Uiso 1 1 calc R . . . .
C84 C 0.7730(8) 0.3175(6) 0.8590(6) 0.077(4) Uani 1 1 d . . . . .
C85 C 0.7169(10) 0.2665(8) 0.8333(7) 0.114(6) Uani 1 1 d . . . . .
H85 H 0.6724 0.2696 0.8364 0.136 Uiso 1 1 calc R . . . .
C86 C 0.7239(9) 0.2105(7) 0.8029(7) 0.102(5) Uani 1 1 d . . . . .
H86 H 0.6848 0.1750 0.7873 0.122 Uiso 1 1 calc R . . . .
C87 C 0.7905(9) 0.2080(7) 0.7959(6) 0.092(5) Uani 1 1 d . . . . .
C88 C 0.8449(10) 0.2580(8) 0.8216(7) 0.110(6) Uani 1 1 d . . . . .
H88 H 0.8900 0.2565 0.8182 0.132 Uiso 1 1 calc R . . . .
C89 C 0.8350(9) 0.3109(7) 0.8524(7) 0.096(5) Uani 1 1 d . . . . .
H89 H 0.8742 0.3449 0.8703 0.115 Uiso 1 1 calc R . . . .
C90 C 0.7450(9) 0.1089(7) 0.7285(9) 0.114(7) Uani 1 1 d . . . . .
H90A H 0.7052 0.0950 0.7528 0.137 Uiso 1 1 calc R . . . .
H90B H 0.7580 0.0703 0.7157 0.137 Uiso 1 1 calc R . . . .
C91 C 0.7238(10) 0.1336(9) 0.6757(9) 0.126(7) Uani 1 1 d . . . . .
H91A H 0.7091 0.1711 0.6890 0.151 Uiso 1 1 calc R . . . .
H91B H 0.6835 0.0991 0.6552 0.151 Uiso 1 1 calc R . . . .
C92 C 0.7790(9) 0.1546(8) 0.6316(7) 0.107(5) Uani 1 1 d . . . . .
H92A H 0.7628 0.1744 0.6002 0.129 Uiso 1 1 calc R . . . .
H92B H 0.8218 0.1864 0.6512 0.129 Uiso 1 1 calc R . . . .
C93 C 0.9405(7) 0.0968(6) 0.4901(5) 0.069(3) Uani 1 1 d . . . . .
C94 C 0.9268(9) 0.1557(6) 0.5073(6) 0.093(5) Uani 1 1 d . . . . .
H94 H 0.9526 0.1948 0.4930 0.112 Uiso 1 1 calc R . . . .
C95 C 0.8755(9) 0.1551(7) 0.5450(6) 0.096(5) Uani 1 1 d . . . . .
H95 H 0.8646 0.1937 0.5543 0.115 Uiso 1 1 calc R . . . .
C96 C 0.8395(8) 0.1001(7) 0.5697(6) 0.086(4) Uani 1 1 d . . . . .
C97 C 0.8573(7) 0.0460(5) 0.5566(5) 0.077(4) Uani 1 1 d . . . . .
H97 H 0.8371 0.0087 0.5755 0.092 Uiso 1 1 calc R . . . .
C98 C 0.9056(6) 0.0458(6) 0.5153(5) 0.069(3) Uani 1 1 d . . . . .
H98 H 0.9140 0.0062 0.5045 0.082 Uiso 1 1 calc R . . . .
C99 C 1.0481(7) 0.1804(6) 0.3209(5) 0.074(4) Uani 1 1 d . . . . .
C100 C 1.1020(7) 0.1831(5) 0.2842(5) 0.073(4) Uani 1 1 d . . . . .
C101 C 1.1190(8) 0.2259(5) 0.2380(5) 0.074(4) Uani 1 1 d . . . . .
H10C H 1.1042 0.1999 0.1992 0.089 Uiso 1 1 calc R . . . .
H10D H 1.1692 0.2481 0.2394 0.089 Uiso 1 1 calc R . . . .
C102 C 1.0816(7) 0.2770(6) 0.2478(5) 0.076(4) Uani 1 1 d . . . . .
H10E H 1.1065 0.3106 0.2802 0.091 Uiso 1 1 calc R . . . .
H10F H 1.0835 0.2985 0.2122 0.091 Uiso 1 1 calc R . . . .
C103 C 1.0129(8) 0.2504(6) 0.2608(6) 0.088(5) Uani 1 1 d . . . . .
H10G H 0.9882 0.2171 0.2281 0.105 Uiso 1 1 calc R . . . .
H10H H 0.9921 0.2851 0.2633 0.105 Uiso 1 1 calc R . . . .
C104 C 1.0017(8) 0.2197(6) 0.3169(6) 0.083(4) Uani 1 1 d . . . . .
H10I H 1.0119 0.2538 0.3508 0.099 Uiso 1 1 calc R . . . .
H10J H 0.9534 0.1914 0.3172 0.099 Uiso 1 1 calc R . . . .
C105 C 1.1747(8) 0.1305(6) 0.4674(5) 0.076(4) Uani 1 1 d . . . . .
C106 C 1.2261(8) 0.1225(6) 0.4288(5) 0.078(4) Uani 1 1 d . . . . .
C107 C 1.2979(8) 0.1342(7) 0.4485(6) 0.090(4) Uani 1 1 d . . . . .
H10K H 1.3265 0.1780 0.4407 0.108 Uiso 1 1 calc R . . . .
H10L H 1.3147 0.1020 0.4261 0.108 Uiso 1 1 calc R . . . .
C108 C 1.3052(11) 0.1292(9) 0.5140(7) 0.120(6) Uani 1 1 d . . . . .
H10M H 1.3543 0.1442 0.5272 0.144 Uiso 1 1 calc R . . . .
H10N H 1.2846 0.0834 0.5209 0.144 Uiso 1 1 calc R . . . .
C109 C 1.2691(9) 0.1709(9) 0.5490(6) 0.102(5) Uani 1 1 d . . . . .
H10O H 1.2783 0.1710 0.5913 0.123 Uiso 1 1 calc R . . . .
H10P H 1.2878 0.2162 0.5401 0.123 Uiso 1 1 calc R . . . .
C110 C 1.1927(9) 0.1451(7) 0.5342(5) 0.094(5) Uani 1 1 d . . . . .
H11C H 1.1722 0.1773 0.5511 0.112 Uiso 1 1 calc R . . . .
H11D H 1.1725 0.1048 0.5522 0.112 Uiso 1 1 calc R . . . .
C111 C 1.0195(7) -0.0355(6) 0.3512(6) 0.073(3) Uani 1 1 d . . . . .
C112 C 1.0679(7) -0.0359(6) 0.3088(5) 0.068(3) Uani 1 1 d . . . . .
C113 C 1.0679(7) -0.0985(5) 0.2743(6) 0.079(4) Uani 1 1 d . . . . .
H11E H 1.1085 -0.1092 0.2870 0.095 Uiso 0.5 1 calc R . P G 1
H11F H 1.0699 -0.0938 0.2322 0.095 Uiso 0.5 1 calc R . P G 1
H11G H 1.0447 -0.1028 0.2354 0.095 Uiso 0.5 1 calc R . P H 2
H11H H 1.1161 -0.0953 0.2683 0.095 Uiso 0.5 1 calc R . P H 2
C114 C 1.0015(14) -0.1532(12) 0.2850(11) 0.067(5) Uiso 0.5 1 d . . P I 1
H11I H 0.9641 -0.1511 0.2586 0.080 Uiso 0.5 1 calc R . P I 1
H11J H 1.0082 -0.1953 0.2734 0.080 Uiso 0.5 1 calc R . P I 1
C115 C 0.9558(13) -0.1563(13) 0.3114(12) 0.072(5) Uiso 0.5 1 d . . P I 2
H11K H 0.9333 -0.1508 0.2750 0.086 Uiso 0.5 1 calc R . P I 2
H11L H 0.9280 -0.1978 0.3246 0.086 Uiso 0.5 1 calc R . P I 2
C116 C 0.9637(8) -0.0945(6) 0.3627(6) 0.082(4) Uani 1 1 d . . . . .
H11O H 0.9199 -0.0854 0.3639 0.099 Uiso 0.5 1 calc R . P I 2
H11P H 0.9735 -0.1064 0.4012 0.099 Uiso 0.5 1 calc R . P I 2
H11M H 0.9568 -0.0922 0.4050 0.099 Uiso 0.5 1 calc R . P I 1
H11N H 0.9205 -0.0963 0.3420 0.099 Uiso 0.5 1 calc R . P I 1
C117 C 1.2731(7) 0.1124(5) 0.1765(6) 0.079(4) Uani 1 1 d . . . . .
H117 H 1.2428 0.1355 0.1694 0.095 Uiso 1 1 calc R . . . .
C118 C 1.2685(7) 0.0853(5) 0.2294(5) 0.067(3) Uani 1 1 d . . . . .
C119 C 1.3164(7) 0.0572(6) 0.2392(6) 0.077(4) Uani 1 1 d . . . . .
H119 H 1.3180 0.0403 0.2751 0.093 Uiso 1 1 calc R . . . .
C120 C 1.3646(7) 0.0799(6) 0.1482(5) 0.074(4) Uani 1 1 d . . . . .
H120 H 1.3989 0.0797 0.1216 0.089 Uiso 1 1 calc R . . . .
B1 B 0.5039(8) 0.6416(7) 0.7767(6) 0.066(4) Uani 1 1 d . . . . .
B2AA B 0.4972(8) 0.4300(7) 0.5839(5) 0.061(3) Uani 1 1 d . . . . .
B3 B 0.8142(9) 0.1856(8) 0.1384(7) 0.078(5) Uani 1 1 d . . . . .
B4 B 1.0532(9) 0.1220(6) 0.0392(7) 0.072(4) Uani 1 1 d . . . . .
B5 B 0.6929(8) 0.6147(6) 0.9919(6) 0.060(3) Uani 1 1 d . . . . .
B6 B 0.7594(9) 0.3801(7) 0.8887(6) 0.072(4) Uani 1 1 d . . . . .
B7 B 1.0043(10) 0.0982(7) 0.4471(6) 0.071(4) Uani 1 1 d . . . . .
B8 B 1.2135(8) 0.0888(7) 0.2739(6) 0.067(4) Uani 1 1 d . . . . .
C16A C 0.2594(14) 0.5059(14) 0.5912(16) 0.102(7) Uiso 0.5 1 d D . P C 2
H16C H 0.2324 0.5028 0.5543 0.122 Uiso 0.5 1 calc R . P C 2
H16D H 0.2286 0.4768 0.6162 0.122 Uiso 0.5 1 calc R . P C 2
C17A C 0.2764(16) 0.5728(13) 0.6205(13) 0.089(6) Uiso 0.5 1 d D . P C 2
H17C H 0.2339 0.5826 0.6285 0.107 Uiso 0.5 1 calc R . P C 2
H17D H 0.3033 0.6039 0.5950 0.107 Uiso 0.5 1 calc R . P C 2
C71A C 0.9439(19) 0.5951(18) 1.0900(17) 0.107(8) Uiso 0.5 1 d . . P F 1
H71C H 0.9637 0.6134 1.1302 0.128 Uiso 0.5 1 calc R . P F 1
H71D H 0.9765 0.6169 1.0620 0.128 Uiso 0.5 1 calc R . P F 1
C70A C 0.9601(15) 0.5531(15) 1.0692(12) 0.078(5) Uiso 0.5 1 d . . P F 2
H70C H 0.9940 0.5399 1.0910 0.094 Uiso 0.5 1 calc R . P F 2
H70D H 0.9850 0.5898 1.0481 0.094 Uiso 0.5 1 calc R . P F 2
C12 C 0.9791(14) -0.1529(13) 0.3436(12) 0.072(5) Uiso 0.5 1 d . . P I 1
H12A H 1.0154 -0.1562 0.3706 0.086 Uiso 0.5 1 calc R . P I 1
H12B H 0.9376 -0.1912 0.3452 0.086 Uiso 0.5 1 calc R . P I 1
C1A C 1.0358(13) -0.1562(12) 0.3000(11) 0.067(5) Uiso 0.5 1 d . . P I 2
H1AA H 1.0607 -0.1557 0.3373 0.080 Uiso 0.5 1 calc R . P I 2
H1AB H 1.0347 -0.1951 0.2733 0.080 Uiso 0.5 1 calc R . P I 2
C32A C 0.5270(8) 0.1699(9) 0.2590(7) 0.119(6) Uani 1 1 d D U . . .
H32A H 0.5252 0.1270 0.2393 0.143 Uiso 1 1 calc R . . . .
H32B H 0.5016 0.1893 0.2339 0.143 Uiso 1 1 calc R . . . .
C31A C 0.4996(9) 0.1648(7) 0.3176(6) 0.102(5) Uani 1 1 d D U . . .
H31A H 0.5235 0.1415 0.3397 0.123 Uiso 1 1 calc R . . . .
H31B H 0.4504 0.1382 0.3128 0.123 Uiso 1 1 calc R . . . .
C30A C 0.5068(9) 0.2292(7) 0.3537(7) 0.113(5) Uani 1 1 d D U . . .
H30A H 0.5559 0.2549 0.3626 0.136 Uiso 1 1 calc R . . . .
H30B H 0.4855 0.2545 0.3315 0.136 Uiso 1 1 calc R . . . .
O13A O 0.4754(6) 0.2175(5) 0.4039(5) 0.106(3) Uani 1 1 d D U . . .
F1 F 0.5704(4) 0.0052(4) 0.7076(3) 0.080 Uiso 1 1 d D . . . .
F3 F 0.5037(4) 0.0050(4) 0.7854(3) 0.080 Uiso 1 1 d D . . . .
B9 B 0.5324(7) 0.0362(7) 0.7387(6) 0.080 Uiso 1 1 d D . . . .
F4 F 0.5762(4) 0.0903(4) 0.7597(3) 0.080 Uiso 1 1 d D . . . .
F2 F 0.4818(4) 0.0410(4) 0.7092(3) 0.080 Uiso 1 1 d D . . . .
B10 B 0.5942(7) -0.0323(8) 0.0130(6) 0.093(5) Uiso 1 1 d D . . . .
F7 F 0.5974(3) -0.0866(3) 0.0247(3) 0.080 Uiso 1 1 d D . . . .
F6 F 0.5686(3) -0.0048(3) 0.0528(2) 0.080 Uiso 1 1 d D . . . .
F5 F 0.5540(3) -0.0443(3) -0.0362(2) 0.080 Uiso 1 1 d D . . . .
F8 F 0.6540(3) 0.0051(3) 0.0016(3) 0.080 Uiso 1 1 d D . . . .
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'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-9 11 6 0.1744
-5 13 -8 0.1271
-1 9 -12 0.1177
7 -5 -12 0.1358
3 -11 11 0.0510
-1 2 14 0.0768
-10 6 -10 0.1787
7 -6 -11 0.1431
8 -6 11 0.0958
12 -1 6 0.1189
1 9 9 0.0869
11 3 -2 0.1117
12 0 -5 0.1083
-8 -7 -4 0.2323
-12 -2 3 0.2308
-2 -6 13 0.0882
2 -4 -14 0.1380
-3 -1 -14 0.1452
-13 8 1 0.2005
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 N14 177.1(4) . 2_766
N13 Pd1 N27 90.9(4) . .
N13 Pd1 N28 89.4(4) . 2_766
N14 Pd1 N27 86.2(4) 2_766 .
N14 Pd1 N28 93.5(4) 2_766 2_766
N27 Pd1 N28 173.2(3) . 2_766
N1 Fe1 N3 87.1(4) . .
N1 Fe1 N5 85.6(5) . .
N1 Fe1 N6 140.1(5) . .
N2 Fe1 N1 76.9(4) . .
N2 Fe1 N3 144.8(6) . .
N2 Fe1 N5 124.6(6) . .
N2 Fe1 N6 84.6(5) . .
N3 Fe1 N5 84.3(6) . .
N3 Fe1 N6 125.2(5) . .
N4 Fe1 N1 126.7(5) . .
N4 Fe1 N2 87.8(5) . .
N4 Fe1 N3 76.9(4) . .
N4 Fe1 N5 140.8(6) . .
N4 Fe1 N6 86.9(5) . .
N5 Fe1 N6 76.3(4) . .
N7 Fe2 N8 76.5(4) . .
N7 Fe2 N9AA 86.2(5) . .
N7 Fe2 N10 143.7(6) . .
N7 Fe2 N11 84.8(5) . .
N7 Fe2 N12 123.2(6) . .
N9AA Fe2 N8 124.9(5) . .
N9AA Fe2 N11 87.3(4) . .
N10 Fe2 N8 86.9(5) . .
N10 Fe2 N9AA 77.1(5) . .
N10 Fe2 N11 125.7(5) . .
N11 Fe2 N8 140.6(5) . .
N12 Fe2 N8 85.1(5) . .
N12 Fe2 N9AA 144.1(6) . .
N12 Fe2 N10 86.5(5) . .
N12 Fe2 N11 76.7(4) . .
N15 Fe3 N16 78.0(4) . .
N15 Fe3 N18 149.7(5) . .
N15 Fe3 N19 84.6(4) . .
N15 Fe3 N20 118.6(5) . .
N16 Fe3 N19 146.0(4) . .
N17 Fe3 N15 87.8(4) . .
N17 Fe3 N16 121.8(5) . .
N17 Fe3 N18 77.5(4) . .
N17 Fe3 N19 85.9(4) . .
N17 Fe3 N20 146.9(5) . .
N18 Fe3 N16 87.4(4) . .
N18 Fe3 N19 120.0(4) . .
N20 Fe3 N16 85.3(5) . .
N20 Fe3 N18 86.0(4) . .
N20 Fe3 N19 77.8(4) . .
N21 Fe4 N26 140.6(5) . .
N22 Fe4 N21 77.6(5) . .
N22 Fe4 N23 145.0(6) . .
N22 Fe4 N24 89.0(5) . .
N22 Fe4 N26 83.1(5) . .
N23 Fe4 N21 85.5(5) . .
N23 Fe4 N26 126.8(6) . .
N24 Fe4 N21 126.6(5) . .
N24 Fe4 N23 76.8(5) . .
N24 Fe4 N26 86.6(4) . .
N25 Fe4 N21 84.4(5) . .
N25 Fe4 N22 122.5(6) . .
N25 Fe4 N23 85.3(5) . .
N25 Fe4 N24 141.7(5) . .
N25 Fe4 N26 77.5(4) . .
N1 O1 B1 114.1(8) . .
N2 O2 B2AA 112.9(9) . .
N3 O3 B1 112.9(10) . .
N4 O4 B2AA 115.4(9) . .
N5 O5 B1 113.8(10) . .
N6 O6 B2AA 113.8(9) . .
N7 O7 B3 107.9(11) . .
N8 O8 B4 115.2(9) . .
N11 O9 B3 114.7(9) . .
N10 O10 B4 113.4(10) . .
N9AA O11 B3 113.1(10) . .
N12 O12 B4 110.3(10) . .
C32A O14 C53 116.0(13) . .
N15 O15 B5 110.5(9) . .
N16 O16 B6 113.6(9) . .
N17 O17 B5 109.7(8) . .
N18 O18 B6 113.3(8) . .
N19 O19 B5 112.1(8) . .
N20 O20 B6 113.4(8) . .
N21 O21 B7 112.4(10) . .
N22 O22 B8 112.0(11) . .
N23 O23 B7 110.6(10) . .
N24 O24 B8 112.8(9) . .
N25 O25 B7 108.8(10) . .
N26 O26 B8 114.9(9) . .
C87 O27 C90 118.3(13) . .
C96 O28 C92 116.7(11) . .
O1 N1 Fe1 122.4(7) . .
C1 N1 Fe1 120.0(7) . .
C1 N1 O1 116.9(8) . .
O2 N2 Fe1 123.4(8) . .
C2 N2 Fe1 121.0(8) . .
C2 N2 O2 115.3(10) . .
O3 N3 Fe1 123.7(8) . .
C7 N3 Fe1 120.3(8) . .
C7 N3 O3 115.5(11) . .
O4 N4 Fe1 121.0(8) . .
C8 N4 Fe1 121.2(7) . .
C8 N4 O4 117.5(9) . .
O5 N5 Fe1 122.5(9) . .
C13 N5 Fe1 119.3(9) . .
C13 N5 O5 117.9(11) . .
O6 N6 Fe1 121.1(9) . .
C14 N6 Fe1 120.4(8) . .
C14 N6 O6 118.4(11) . .
O7 N7 Fe2 127.2(9) . .
C33 N7 Fe2 122.2(9) . .
C33 N7 O7 110.5(13) . .
O8 N8 Fe2 120.6(8) . .
C34 N8 Fe2 119.8(8) . .
C34 N8 O8 119.4(10) . .
O11 N9AA Fe2 122.3(8) . .
C44 N9AA Fe2 120.2(10) . .
C44 N9AA O11 117.3(12) . .
O10 N10 Fe2 122.4(8) . .
C45 N10 Fe2 118.9(10) . .
C45 N10 O10 118.1(11) . .
O9 N11 Fe2 122.0(7) . .
C39 N11 Fe2 118.7(8) . .
C39 N11 O9 118.8(10) . .
O12 N12 Fe2 125.2(8) . .
C40 N12 Fe2 122.9(9) . .
C40 N12 O12 111.6(11) . .
C19 N13 Pd1 126.8(8) . .
C19 N13 C23 106.1(10) . .
C23 N13 Pd1 127.1(7) . .
C56 N14 Pd1 121.4(7) . 2_766
C60 N14 Pd1 125.0(9) . 2_766
C60 N14 C56 112.8(11) . .
O15 N15 Fe3 124.0(9) . .
C67 N15 Fe3 120.9(8) . .
C67 N15 O15 114.8(11) . .
O16 N16 Fe3 122.5(9) . .
C68 N16 Fe3 117.5(8) . .
C68 N16 O16 118.4(11) . .
O17 N17 Fe3 123.3(6) . .
C61 N17 Fe3 120.7(7) . .
C61 N17 O17 115.5(9) . .
O18 N18 Fe3 123.5(7) . .
C62 N18 Fe3 118.8(7) . .
C62 N18 O18 117.0(9) . .
O19 N19 Fe3 122.5(7) . .
C73 N19 Fe3 118.3(7) . .
C73 N19 O19 118.3(8) . .
O20 N20 Fe3 122.8(8) . .
C74 N20 Fe3 120.4(7) . .
C74 N20 O20 116.4(9) . .
O21 N21 Fe4 125.4(9) . .
C105 N21 Fe4 116.9(8) . .
C105 N21 O21 117.2(11) . .
O22 N22 Fe4 123.1(9) . .
C106 N22 Fe4 122.0(10) . .
C106 N22 O22 114.1(13) . .
O23 N23 Fe4 123.6(9) . .
C99 N23 Fe4 118.9(10) . .
C99 N23 O23 117.0(11) . .
O24 N24 Fe4 122.8(7) . .
C100 N24 Fe4 120.7(8) . .
C100 N24 O24 116.5(9) . .
O25 N25 Fe4 126.3(8) . .
C111 N25 Fe4 122.3(9) . .
C111 N25 O25 111.4(11) . .
O26 N26 Fe4 121.7(7) . .
C112 N26 Fe4 118.1(9) . .
C112 N26 O26 119.9(10) . .
C79 N27 Pd1 117.9(7) . .
C79 N27 C83 116.3(10) . .
C83 N27 Pd1 125.5(7) . .
C117 N28 Pd1 121.8(8) . 2_766
C117 N28 C120 117.2(11) . .
C120 N28 Pd1 119.1(7) . 2_766
H0AA C0AA H0AB 108.0 . .
C40 C0AA H0AA 109.3 . .
C40 C0AA H0AB 109.3 . .
C40 C0AA C41 111.5(10) . .
C41 C0AA H0AA 109.3 . .
C41 C0AA H0AB 109.3 . .
N1 C1 C2 111.6(9) . .
N1 C1 C6 126.1(10) . .
C2 C1 C6 122.3(10) . .
N2 C2 C1 109.9(10) . .
N2 C2 C3 125.3(10) . .
C1 C2 C3 124.4(10) . .
C2 C3 H3A 109.4 . .
C2 C3 H3B 109.4 . .
C2 C3 C4 111.0(10) . .
H3A C3 H3B 108.0 . .
C4 C3 H3A 109.4 . .
C4 C3 H3B 109.4 . .
H3AA C3AA H3AB 108.0 . .
C10 C3AA H3AA 109.4 . .
C10 C3AA H3AB 109.4 . .
C10 C3AA C11 111.2(12) . .
C11 C3AA H3AA 109.4 . .
C11 C3AA H3AB 109.4 . .
C119 C3CA H3CA 120.5 . .
C120 C3CA H3CA 120.5 . .
C120 C3CA C119 119.1(13) . .
C3 C4 H4A 109.7 . .
C3 C4 H4B 109.7 . .
H4A C4 H4B 108.2 . .
C5 C4 C3 109.8(12) . .
C5 C4 H4A 109.7 . .
C5 C4 H4B 109.7 . .
C4 C5 H5A 109.0 . .
C4 C5 H5B 109.0 . .
H5A C5 H5B 107.8 . .
C6 C5 C4 113.1(12) . .
C6 C5 H5A 109.0 . .
C6 C5 H5B 109.0 . .
C1 C6 C5 109.5(10) . .
C1 C6 H6A 109.8 . .
C1 C6 H6B 109.8 . .
C5 C6 H6A 109.8 . .
C5 C6 H6B 109.8 . .
H6A C6 H6B 108.2 . .
N3 C7 C8 108.4(10) . .
N3 C7 C11 127.4(11) . .
C8 C7 C11 124.2(11) . .
N4 C8 C7 112.9(10) . .
N4 C8 C9 127.7(9) . .
C7 C8 C9 119.3(10) . .
C8 C9 H9A 108.9 . .
C8 C9 H9B 108.9 . .
H9A C9 H9B 107.7 . .
C10 C9 C8 113.2(9) . .
C10 C9 H9A 108.9 . .
C10 C9 H9B 108.9 . .
C3AA C10 H10A 109.2 . .
C3AA C10 H10B 109.2 . .
C9 C10 C3AA 112.3(11) . .
C9 C10 H10A 109.2 . .
C9 C10 H10B 109.2 . .
H10A C10 H10B 107.9 . .
C3AA C11 H11A 109.2 . .
C3AA C11 H11B 109.2 . .
C7 C11 C3AA 112.0(10) . .
C7 C11 H11A 109.2 . .
C7 C11 H11B 109.2 . .
H11A C11 H11B 107.9 . .
N5 C13 C14 112.7(12) . .
N5 C13 C18 126.4(12) . .
C14 C13 C18 120.9(13) . .
N6 C14 C13 111.1(12) . .
N6 C14 C15 126.3(12) . .
C13 C14 C15 122.6(13) . .
C14 C15 H15A 108.9 . .
C14 C15 H15B 108.9 . .
C14 C15 H15C 109.5 . .
C14 C15 H15D 109.5 . .
C14 C15 C16 113.4(16) . .
C14 C15 C16A 110.8(17) . .
H15A C15 H15B 107.7 . .
H15C C15 H15D 108.1 . .
C16 C15 H15A 108.9 . .
C16 C15 H15B 108.9 . .
C16A C15 H15C 109.5 . .
C16A C15 H15D 109.5 . .
C15 C16 H16A 109.5 . .
C15 C16 H16B 109.5 . .
H16A C16 H16B 108.1 . .
C17 C16 C15 111(2) . .
C17 C16 H16A 109.5 . .
C17 C16 H16B 109.5 . .
C16 C17 H17A 107.1 . .
C16 C17 H17B 107.1 . .
C16 C17 C18 121(3) . .
H17A C17 H17B 106.8 . .
C18 C17 H17A 107.1 . .
C18 C17 H17B 107.1 . .
C13 C18 C17 113.8(15) . .
C13 C18 H18A 108.8 . .
C13 C18 H18B 108.8 . .
C13 C18 H18C 109.0 . .
C13 C18 H18D 109.0 . .
C13 C18 C17A 113.0(15) . .
C17 C18 H18A 108.8 . .
C17 C18 H18B 108.8 . .
H18A C18 H18B 107.7 . .
H18C C18 H18D 107.8 . .
C17A C18 H18C 109.0 . .
C17A C18 H18D 109.0 . .
N13 C19 H19 114.8 . .
C20 C19 N13 130.3(11) . .
C20 C19 H19 114.8 . .
C19 C20 C21 120.1(11) . .
C19 C20 B1 120.2(11) . .
C21 C20 B1 119.6(12) . .
C20 C21 H21 122.1 . .
C20 C21 C22 115.8(12) . .
C22 C21 H21 122.1 . .
C21 C22 H22 120.0 . .
C23 C22 C21 120.0(12) . .
C23 C22 H22 120.0 . .
N13 C23 H23 116.2 . .
C22 C23 N13 127.6(10) . .
C22 C23 H23 116.2 . .
C25 C24 B2AA 119.3(11) . .
C29 C24 C25 116.9(10) . .
C29 C24 B2AA 123.8(11) . .
C24 C25 H25 120.4 . .
C24 C25 C26 119.1(13) . .
C26 C25 H25 120.4 . .
C25 C26 H26 120.0 . .
C27 C26 C25 120.1(13) . .
C27 C26 H26 120.0 . .
C26 C27 O13A 127.4(13) . .
C28 C27 C26 122.6(12) . .
C28 C27 O13A 109.8(13) . .
C27 C28 H28 121.3 . .
C27 C28 C29 117.5(14) . .
C29 C28 H28 121.3 . .
C24 C29 C28 123.8(13) . .
C24 C29 H29 118.1 . .
C28 C29 H29 118.1 . .
N7 C33 C34 107.9(11) . .
N7 C33 C38 127.9(11) . .
C34 C33 C38 124.1(11) . .
N8 C34 C33 113.5(11) . .
N8 C34 C35 125.8(11) . .
C33 C34 C35 120.7(12) . .
C34 C35 H35A 108.9 . .
C34 C35 H35B 108.9 . .
C34 C35 C36 113.2(10) . .
H35A C35 H35B 107.8 . .
C36 C35 H35A 108.9 . .
C36 C35 H35B 108.9 . .
C35 C36 H36A 107.0 . .
C35 C36 H36B 107.0 . .
H36A C36 H36B 106.7 . .
C37 C36 C35 121.4(15) . .
C37 C36 H36A 107.0 . .
C37 C36 H36B 107.0 . .
C36 C37 H37A 108.3 . .
C36 C37 H37B 108.3 . .
C36 C37 C38 115.8(14) . .
H37A C37 H37B 107.4 . .
C38 C37 H37A 108.3 . .
C38 C37 H37B 108.3 . .
C33 C38 C37 113.8(11) . .
C33 C38 H38A 108.8 . .
C33 C38 H38B 108.8 . .
C37 C38 H38A 108.8 . .
C37 C38 H38B 108.8 . .
H38A C38 H38B 107.7 . .
N11 C39 C40 113.0(10) . .
N11 C39 C43 125.1(11) . .
C40 C39 C43 121.8(10) . .
N12 C40 C0AA 128.7(11) . .
N12 C40 C39 108.1(11) . .
C39 C40 C0AA 123.0(10) . .
C0AA C41 H41A 109.5 . .
C0AA C41 H41B 109.5 . .
C0AA C41 C42 110.7(10) . .
H41A C41 H41B 108.1 . .
C42 C41 H41A 109.5 . .
C42 C41 H41B 109.5 . .
C41 C42 H42A 108.8 . .
C41 C42 H42B 108.8 . .
H42A C42 H42B 107.7 . .
C43 C42 C41 113.7(11) . .
C43 C42 H42A 108.8 . .
C43 C42 H42B 108.8 . .
C39 C43 H43A 109.1 . .
C39 C43 H43B 109.1 . .
C42 C43 C39 112.3(10) . .
C42 C43 H43A 109.1 . .
C42 C43 H43B 109.1 . .
H43A C43 H43B 107.9 . .
N9AA C44 C45 110.8(12) . .
N9AA C44 C49 123.9(13) . .
C45 C44 C49 125.1(13) . .
N10 C45 C44 112.6(12) . .
N10 C45 C46 125.1(13) . .
C44 C45 C46 122.4(14) . .
C45 C46 H46A 110.1 . .
C45 C46 H46B 110.1 . .
C45 C46 C47 108.1(14) . .
H46A C46 H46B 108.4 . .
C47 C46 H46A 110.1 . .
C47 C46 H46B 110.1 . .
C46 C47 H47A 108.8 . .
C46 C47 H47B 108.8 . .
H47A C47 H47B 107.7 . .
C48 C47 C46 113.7(14) . .
C48 C47 H47A 108.8 . .
C48 C47 H47B 108.8 . .
C47 C48 H48A 108.9 . .
C47 C48 H48B 108.9 . .
C47 C48 C49 113.6(13) . .
H48A C48 H48B 107.7 . .
C49 C48 H48A 108.9 . .
C49 C48 H48B 108.9 . .
C44 C49 C48 108.1(12) . .
C44 C49 H49A 110.1 . .
C44 C49 H49B 110.1 . .
C48 C49 H49A 110.1 . .
C48 C49 H49B 110.1 . .
H49A C49 H49B 108.4 . .
O14 C53 C52 111.9(10) . .
O14 C53 C54 128.0(10) . .
C52 C53 C54 120.0 . .
C53 C52 H52 120.0 . .
C53 C52 C51 120.0 . .
C51 C52 H52 120.0 . .
C52 C51 H51 120.0 . .
C50 C51 C52 120.0 . .
C50 C51 H51 120.0 . .
C51 C50 B3 117.3(10) . .
C55 C50 C51 120.0 . .
C55 C50 B3 121.8(10) . .
C50 C55 H55 120.0 . .
C50 C55 C54 120.0 . .
C54 C55 H55 120.0 . .
C53 C54 H54 120.0 . .
C55 C54 C53 120.0 . .
C55 C54 H54 120.0 . .
N14 C56 H56 117.2 . .
C57 C56 N14 125.7(10) . .
C57 C56 H56 117.2 . .
C56 C57 C58 116.8(11) . .
C56 C57 B4 122.0(12) . .
C58 C57 B4 120.9(12) . .
C57 C58 H58 120.9 . .
C59 C58 C57 118.2(12) . .
C59 C58 H58 120.9 . .
C58 C59 H59 119.7 . .
C60 C59 C58 120.6(11) . .
C60 C59 H59 119.7 . .
N14 C60 H60 117.1 . .
C59 C60 N14 125.8(11) . .
C59 C60 H60 117.1 . .
N17 C61 C62 111.0(10) . .
N17 C61 C66 126.3(9) . .
C62 C61 C66 122.7(10) . .
N18 C62 C61 111.8(10) . .
N18 C62 C63 125.1(10) . .
C61 C62 C63 123.1(11) . .
C62 C63 C64 110.4(9) . .
C63 C64 C65 107.8(11) . .
C64 C65 C66 111.1(10) . .
C61 C66 C65 109.1(8) . .
N15 C67 C68 109.0(13) . .
N15 C67 C72 127.5(12) . .
C68 C67 C72 123.5(13) . .
N16 C68 C67 113.9(12) . .
N16 C68 C69 124.1(12) . .
C67 C68 C69 121.9(14) . .
C68 C69 H69A 109.4 . .
C68 C69 H69B 109.4 . .
C68 C69 H69C 110.3 . .
C68 C69 H69D 110.3 . .
C68 C69 C70A 107.3(15) . .
H69A C69 H69B 108.0 . .
H69C C69 H69D 108.5 . .
C70 C69 C68 111.0(16) . .
C70 C69 H69A 109.4 . .
C70 C69 H69B 109.4 . .
C70A C69 H69C 110.3 . .
C70A C69 H69D 110.3 . .
C69 C70 H70A 109.4 . .
C69 C70 H70B 109.4 . .
C69 C70 C71A 111(2) . .
H70A C70 H70B 108.0 . .
C71A C70 H70A 109.4 . .
C71A C70 H70B 109.4 . .
H71A C71 H71B 107.3 . .
C72 C71 H71A 108.1 . .
C72 C71 H71B 108.1 . .
C70A C71 H71A 108.1 . .
C70A C71 H71B 108.1 . .
C70A C71 C72 117(3) . .
C67 C72 C71 106.5(19) . .
C67 C72 H72C 110.4 . .
C67 C72 H72D 110.4 . .
C67 C72 H72A 109.1 . .
C67 C72 H72B 109.1 . .
C67 C72 C71A 112.4(17) . .
C71 C72 H72C 110.4 . .
C71 C72 H72D 110.4 . .
H72C C72 H72D 108.6 . .
H72A C72 H72B 107.9 . .
C71A C72 H72A 109.1 . .
C71A C72 H72B 109.1 . .
N19 C73 C74 112.9(9) . .
N19 C73 C78 127.7(9) . .
C74 C73 C78 119.5(9) . .
N20 C74 C73 110.0(10) . .
N20 C74 C75 128.2(10) . .
C73 C74 C75 121.8(10) . .
C74 C75 H75A 109.2 . .
C74 C75 H75B 109.2 . .
H75A C75 H75B 107.9 . .
C76 C75 C74 112.0(10) . .
C76 C75 H75A 109.2 . .
C76 C75 H75B 109.2 . .
C75 C76 H76A 109.1 . .
C75 C76 H76B 109.1 . .
C75 C76 C77 112.6(12) . .
H76A C76 H76B 107.8 . .
C77 C76 H76A 109.1 . .
C77 C76 H76B 109.1 . .
C76 C77 H77A 109.5 . .
C76 C77 H77B 109.5 . .
H77A C77 H77B 108.1 . .
C78 C77 C76 110.8(10) . .
C78 C77 H77A 109.5 . .
C78 C77 H77B 109.5 . .
C73 C78 H78A 109.0 . .
C73 C78 H78B 109.0 . .
C77 C78 C73 112.9(9) . .
C77 C78 H78A 109.0 . .
C77 C78 H78B 109.0 . .
H78A C78 H78B 107.8 . .
N27 C79 H79 116.7 . .
N27 C79 C80 126.5(9) . .
C80 C79 H79 116.7 . .
C79 C80 C81 114.5(9) . .
C79 C80 B5 120.1(9) . .
C81 C80 B5 125.4(11) . .
C80 C81 H81 119.3 . .
C80 C81 C82 121.4(12) . .
C82 C81 H81 119.3 . .
C81 C82 H82 120.5 . .
C83 C82 C81 119.1(11) . .
C83 C82 H82 120.5 . .
N27 C83 H83 119.1 . .
C82 C83 N27 121.9(10) . .
C82 C83 H83 119.1 . .
C85 C84 B6 117.4(13) . .
C89 C84 C85 116.5(12) . .
C89 C84 B6 125.9(15) . .
C84 C85 H85 119.1 . .
C84 C85 C86 121.9(16) . .
C86 C85 H85 119.1 . .
C85 C86 H86 120.8 . .
C85 C86 C87 118.5(16) . .
C87 C86 H86 120.8 . .
O27 C87 C86 122.3(16) . .
C88 C87 O27 118.8(15) . .
C88 C87 C86 118.9(12) . .
C87 C88 H88 119.9 . .
C87 C88 C89 120.3(16) . .
C89 C88 H88 119.9 . .
C84 C89 C88 123.9(17) . .
C84 C89 H89 118.1 . .
C88 C89 H89 118.1 . .
O27 C90 H90A 108.9 . .
O27 C90 H90B 108.9 . .
O27 C90 C91 113.5(14) . .
H90A C90 H90B 107.7 . .
C91 C90 H90A 108.9 . .
C91 C90 H90B 108.9 . .
C90 C91 H91A 108.3 . .
C90 C91 H91B 108.3 . .
C90 C91 C92 115.8(16) . .
H91A C91 H91B 107.4 . .
C92 C91 H91A 108.3 . .
C92 C91 H91B 108.3 . .
O28 C92 C91 104.5(13) . .
O28 C92 H92A 110.9 . .
O28 C92 H92B 110.9 . .
C91 C92 H92A 110.9 . .
C91 C92 H92B 110.9 . .
H92A C92 H92B 108.9 . .
C94 C93 B7 119.2(11) . .
C98 C93 C94 116.3(11) . .
C98 C93 B7 124.0(11) . .
C93 C94 H94 120.4 . .
C95 C94 C93 119.3(13) . .
C95 C94 H94 120.4 . .
C94 C95 H95 118.9 . .
C96 C95 C94 122.2(12) . .
C96 C95 H95 118.9 . .
O28 C96 C95 127.0(13) . .
O28 C96 C97 115.4(12) . .
C97 C96 C95 117.5(12) . .
C96 C97 H97 120.2 . .
C96 C97 C98 119.6(11) . .
C98 C97 H97 120.2 . .
C93 C98 C97 124.7(11) . .
C93 C98 H98 117.7 . .
C97 C98 H98 117.7 . .
N23 C99 C100 112.6(12) . .
N23 C99 C104 123.4(12) . .
C100 C99 C104 123.9(11) . .
N24 C100 C99 110.8(11) . .
N24 C100 C101 126.0(11) . .
C99 C100 C101 123.2(12) . .
C100 C101 H10C 109.9 . .
C100 C101 H10D 109.9 . .
C100 C101 C102 108.8(10) . .
H10C C101 H10D 108.3 . .
C102 C101 H10C 109.9 . .
C102 C101 H10D 109.9 . .
C101 C102 H10E 108.8 . .
C101 C102 H10F 108.8 . .
H10E C102 H10F 107.7 . .
C103 C102 C101 113.6(10) . .
C103 C102 H10E 108.8 . .
C103 C102 H10F 108.8 . .
C102 C103 H10G 108.5 . .
C102 C103 H10H 108.5 . .
C102 C103 C104 115.2(13) . .
H10G C103 H10H 107.5 . .
C104 C103 H10G 108.5 . .
C104 C103 H10H 108.5 . .
C99 C104 C103 108.9(10) . .
C99 C104 H10I 109.9 . .
C99 C104 H10J 109.9 . .
C103 C104 H10I 109.9 . .
C103 C104 H10J 109.9 . .
H10I C104 H10J 108.3 . .
N21 C105 C106 114.6(12) . .
N21 C105 C110 126.1(13) . .
C106 C105 C110 119.2(14) . .
N22 C106 C105 108.6(14) . .
N22 C106 C107 127.7(13) . .
C105 C106 C107 123.6(13) . .
C106 C107 H10K 109.3 . .
C106 C107 H10L 109.3 . .
C106 C107 C108 111.6(14) . .
H10K C107 H10L 108.0 . .
C108 C107 H10K 109.3 . .
C108 C107 H10L 109.3 . .
C107 C108 H10M 109.6 . .
C107 C108 H10N 109.6 . .
C107 C108 C109 110.2(13) . .
H10M C108 H10N 108.1 . .
C109 C108 H10M 109.6 . .
C109 C108 H10N 109.6 . .
C108 C109 H10O 109.4 . .
C108 C109 H10P 109.4 . .
H10O C109 H10P 108.0 . .
C110 C109 C108 111.0(15) . .
C110 C109 H10O 109.4 . .
C110 C109 H10P 109.4 . .
C105 C110 H11C 109.1 . .
C105 C110 H11D 109.1 . .
C109 C110 C105 112.3(12) . .
C109 C110 H11C 109.1 . .
C109 C110 H11D 109.1 . .
H11C C110 H11D 107.9 . .
N25 C111 C112 108.8(11) . .
N25 C111 C116 127.7(12) . .
C112 C111 C116 123.5(11) . .
N26 C112 C111 112.9(11) . .
N26 C112 C113 125.8(11) . .
C111 C112 C113 121.3(11) . .
C112 C113 H11E 110.0 . .
C112 C113 H11F 110.0 . .
C112 C113 H11G 108.3 . .
C112 C113 H11H 108.3 . .
C112 C113 C114 108.5(13) . .
H11E C113 H11F 108.4 . .
H11G C113 H11H 107.4 . .
C114 C113 H11E 110.0 . .
C114 C113 H11F 110.0 . .
C1A C113 C112 115.8(14) . .
C1A C113 H11G 108.3 . .
C1A C113 H11H 108.3 . .
C113 C114 H11I 108.0 . .
C113 C114 H11J 108.0 . .
H11I C114 H11J 107.3 . .
C12 C114 C113 117(2) . .
C12 C114 H11I 108.0 . .
C12 C114 H11J 108.0 . .
H11K C115 H11L 108.7 . .
C116 C115 H11K 110.5 . .
C116 C115 H11L 110.5 . .
C116 C115 C1A 106.3(17) . .
C1A C115 H11K 110.5 . .
C1A C115 H11L 110.5 . .
C111 C116 C115 111.1(13) . .
C111 C116 H11O 109.4 . .
C111 C116 H11P 109.4 . .
C111 C116 H11M 109.3 . .
C111 C116 H11N 109.3 . .
C115 C116 H11O 109.4 . .
C115 C116 H11P 109.4 . .
H11O C116 H11P 108.0 . .
H11M C116 H11N 108.0 . .
C12 C116 C111 111.6(15) . .
C12 C116 H11M 109.3 . .
C12 C116 H11N 109.3 . .
N28 C117 H117 117.3 . .
N28 C117 C118 125.4(12) . .
C118 C117 H117 117.3 . .
C117 C118 B8 122.6(12) . .
C119 C118 C117 114.5(11) . .
C119 C118 B8 122.9(11) . .
C3CA C119 H119 118.9 . .
C118 C119 C3CA 122.1(13) . .
C118 C119 H119 118.9 . .
N28 C120 H120 119.3 . .
C3CA C120 N28 121.3(12) . .
C3CA C120 H120 119.3 . .
O1 B1 C20 108.8(10) . .
O3 B1 O1 112.9(12) . .
O3 B1 C20 107.0(10) . .
O5 B1 O1 106.7(11) . .
O5 B1 O3 111.7(12) . .
O5 B1 C20 109.7(11) . .
O2 B2AA C24 107.9(10) . .
O4 B2AA O2 113.7(11) . .
O4 B2AA O6 110.1(11) . .
O4 B2AA C24 110.9(10) . .
O6 B2AA O2 106.5(11) . .
O6 B2AA C24 107.5(10) . .
O7 B3 O11 110.7(11) . .
O7 B3 C50 110.0(12) . .
O9 B3 O7 110.4(13) . .
O9 B3 O11 110.3(12) . .
O9 B3 C50 112.2(10) . .
O11 B3 C50 103.1(12) . .
O8 B4 O10 111.0(12) . .
O8 B4 O12 111.5(13) . .
O8 B4 C57 111.2(11) . .
O10 B4 O12 108.6(12) . .
O10 B4 C57 104.0(12) . .
O12 B4 C57 110.2(11) . .
O15 B5 O17 109.5(10) . .
O15 B5 C80 107.3(10) . .
O17 B5 C80 104.3(9) . .
O19 B5 O15 112.1(10) . .
O19 B5 O17 112.7(10) . .
O19 B5 C80 110.4(9) . .
O16 B6 O18 111.5(11) . .
O16 B6 O20 107.9(11) . .
O16 B6 C84 111.9(13) . .
O18 B6 O20 109.3(12) . .
O18 B6 C84 106.8(10) . .
O20 B6 C84 109.5(11) . .
O21 B7 O23 115.3(13) . .
O21 B7 O25 115.8(13) . .
O21 B7 C93 113.0(11) . .
O23 B7 C93 104.5(11) . .
O25 B7 O23 103.0(11) . .
O25 B7 C93 103.9(11) . .
O22 B8 C118 108.6(12) . .
O24 B8 O22 111.1(10) . .
O24 B8 C118 109.6(10) . .
O26 B8 O22 108.4(11) . .
O26 B8 O24 111.7(13) . .
O26 B8 C118 107.4(10) . .
C15 C16A H16C 107.3 . .
C15 C16A H16D 107.3 . .
H16C C16A H16D 106.9 . .
C17A C16A C15 120(3) . .
C17A C16A H16C 107.3 . .
C17A C16A H16D 107.3 . .
C18 C17A H17C 110.0 . .
C18 C17A H17D 110.0 . .
C16A C17A C18 109(3) . .
C16A C17A H17C 110.0 . .
C16A C17A H17D 110.0 . .
H17C C17A H17D 108.4 . .
C70 C71A H71C 110.7 . .
C70 C71A H71D 110.7 . .
C72 C71A C70 105(2) . .
C72 C71A H71C 110.7 . .
C72 C71A H71D 110.7 . .
H71C C71A H71D 108.8 . .
C69 C70A H70C 110.5 . .
C69 C70A H70D 110.5 . .
C71 C70A C69 106(3) . .
C71 C70A H70C 110.5 . .
C71 C70A H70D 110.5 . .
H70C C70A H70D 108.7 . .
C114 C12 C116 112(2) . .
C114 C12 H12A 109.3 . .
C114 C12 H12B 109.3 . .
C116 C12 H12A 109.3 . .
C116 C12 H12B 109.3 . .
H12A C12 H12B 107.9 . .
C113 C1A C115 105.3(19) . .
C113 C1A H1AA 110.7 . .
C113 C1A H1AB 110.7 . .
C115 C1A H1AA 110.7 . .
C115 C1A H1AB 110.7 . .
H1AA C1A H1AB 108.8 . .
O14 C32A H32A 111.4 . .
O14 C32A H32B 111.4 . .
O14 C32A C31A 101.9(14) . .
H32A C32A H32B 109.2 . .
C31A C32A H32A 111.4 . .
C31A C32A H32B 111.4 . .
C32A C31A H31A 108.5 . .
C32A C31A H31B 108.5 . .
C32A C31A C30A 115.1(14) . .
H31A C31A H31B 107.5 . .
C30A C31A H31A 108.5 . .
C30A C31A H31B 108.5 . .
C31A C30A H30A 109.9 . .
C31A C30A H30B 109.9 . .
H30A C30A H30B 108.3 . .
O13A C30A C31A 109.0(13) . .
O13A C30A H30A 109.9 . .
O13A C30A H30B 109.9 . .
C30A O13A C27 113.1(13) . .
F1 B9 F3 112.8(11) . .
F4 B9 F1 103.7(10) . .
F4 B9 F3 107.1(10) . .
F4 B9 F2 114.2(11) . .
F2 B9 F1 114.3(11) . .
F2 B9 F3 104.7(10) . .
F7 B10 F5 107.1(10) . .
F7 B10 F8 110.3(11) . .
F6 B10 F7 112.8(11) . .
F6 B10 F5 108.4(11) . .
F6 B10 F8 111.6(11) . .
F8 B10 F5 106.4(11) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pd1 N13 1.844(12) .
Pd1 N14 1.949(12) 2_766
Pd1 N27 2.012(9) .
Pd1 N28 2.025(9) 2_766
Fe1 N1 1.913(9) .
Fe1 N2 1.893(10) .
Fe1 N3 1.916(12) .
Fe1 N4 1.890(10) .
Fe1 N5 1.921(11) .
Fe1 N6 1.927(11) .
Fe2 N7 1.834(15) .
Fe2 N8 1.933(9) .
Fe2 N9AA 1.910(12) .
Fe2 N10 1.903(11) .
Fe2 N11 1.927(9) .
Fe2 N12 1.838(13) .
Fe3 N15 1.883(12) .
Fe3 N16 1.925(10) .
Fe3 N17 1.882(9) .
Fe3 N18 1.914(9) .
Fe3 N19 1.931(8) .
Fe3 N20 1.908(10) .
Fe4 N21 1.930(10) .
Fe4 N22 1.885(14) .
Fe4 N23 1.908(11) .
Fe4 N24 1.905(9) .
Fe4 N25 1.819(13) .
Fe4 N26 1.935(9) .
O1 N1 1.377(10) .
O1 B1 1.486(16) .
O2 N2 1.378(11) .
O2 B2AA 1.467(16) .
O3 N3 1.383(11) .
O3 B1 1.439(17) .
O4 N4 1.407(10) .
O4 B2AA 1.413(16) .
O5 N5 1.380(12) .
O5 B1 1.434(18) .
O6 N6 1.402(11) .
O6 B2AA 1.466(17) .
O7 N7 1.433(13) .
O7 B3 1.479(18) .
O8 N8 1.359(12) .
O8 B4 1.420(19) .
O9 N11 1.363(12) .
O9 B3 1.425(19) .
O10 N10 1.372(13) .
O10 B4 1.452(18) .
O11 N9AA 1.374(13) .
O11 B3 1.525(18) .
O12 N12 1.414(13) .
O12 B4 1.487(15) .
O14 C53 1.389(14) .
O14 C32A 1.350(14) .
O15 N15 1.408(11) .
O15 B5 1.470(16) .
O16 N16 1.383(11) .
O16 B6 1.460(19) .
O17 N17 1.411(9) .
O17 B5 1.500(14) .
O18 N18 1.363(10) .
O18 B6 1.501(17) .
O19 N19 1.375(10) .
O19 B5 1.433(16) .
O20 N20 1.373(10) .
O20 B6 1.508(16) .
O21 N21 1.324(13) .
O21 B7 1.336(19) .
O22 N22 1.433(14) .
O22 B8 1.480(18) .
O23 N23 1.361(13) .
O23 B7 1.541(17) .
O24 N24 1.400(12) .
O24 B8 1.477(16) .
O25 N25 1.414(13) .
O25 B7 1.506(16) .
O26 N26 1.378(12) .
O26 B8 1.423(17) .
O27 C87 1.361(13) .
O27 C90 1.46(2) .
O28 C92 1.456(15) .
O28 C96 1.356(15) .
N1 C1 1.279(14) .
N2 C2 1.296(15) .
N3 C7 1.319(15) .
N4 C8 1.261(14) .
N5 C13 1.254(16) .
N6 C14 1.247(16) .
N7 C33 1.344(16) .
N8 C34 1.240(15) .
N9AA C44 1.271(17) .
N10 C45 1.280(17) .
N11 C39 1.273(14) .
N12 C40 1.322(14) .
N13 C19 1.408(13) .
N13 C23 1.452(16) .
N14 Pd1 1.949(12) 2_766
N14 C56 1.409(14) .
N14 C60 1.351(14) .
N15 C67 1.318(17) .
N16 C68 1.287(17) .
N17 C61 1.281(13) .
N18 C62 1.287(15) .
N19 C73 1.275(13) .
N20 C74 1.289(14) .
N21 C105 1.279(17) .
N22 C106 1.281(17) .
N23 C99 1.303(15) .
N24 C100 1.292(16) .
N25 C111 1.339(15) .
N26 C112 1.277(15) .
N27 C79 1.344(11) .
N27 C83 1.392(12) .
N28 Pd1 2.025(9) 2_766
N28 C117 1.340(13) .
N28 C120 1.375(15) .
C0AA H0AA 0.9900 .
C0AA H0AB 0.9900 .
C0AA C40 1.477(17) .
C0AA C41 1.519(14) .
C1 C2 1.450(14) .
C1 C6 1.479(14) .
C2 C3 1.452(16) .
C3 H3A 0.9900 .
C3 H3B 0.9900 .
C3 C4 1.556(17) .
C3AA H3AA 0.9900 .
C3AA H3AB 0.9900 .
C3AA C10 1.523(16) .
C3AA C11 1.532(17) .
C3CA H3CA 0.9500 .
C3CA C119 1.411(17) .
C3CA C120 1.351(18) .
C4 H4A 0.9900 .
C4 H4B 0.9900 .
C4 C5 1.528(18) .
C5 H5A 0.9900 .
C5 H5B 0.9900 .
C5 C6 1.516(17) .
C6 H6A 0.9900 .
C6 H6B 0.9900 .
C7 C8 1.455(14) .
C7 C11 1.462(16) .
C8 C9 1.513(14) .
C9 H9A 0.9900 .
C9 H9B 0.9900 .
C9 C10 1.502(16) .
C10 H10A 0.9900 .
C10 H10B 0.9900 .
C11 H11A 0.9900 .
C11 H11B 0.9900 .
C13 C14 1.443(16) .
C13 C18 1.484(18) .
C14 C15 1.481(18) .
C15 H15A 0.9900 .
C15 H15B 0.9900 .
C15 H15C 0.9900 .
C15 H15D 0.9900 .
C15 C16 1.55(3) .
C15 C16A 1.499(18) .
C16 H16A 0.9900 .
C16 H16B 0.9900 .
C16 C17 1.477(18) .
C17 H17A 0.9900 .
C17 H17B 0.9900 .
C17 C18 1.56(3) .
C18 H18A 0.9900 .
C18 H18B 0.9900 .
C18 H18C 0.9900 .
C18 H18D 0.9900 .
C18 C17A 1.51(3) .
C19 H19 0.9500 .
C19 C20 1.340(16) .
C20 C21 1.405(16) .
C20 B1 1.623(16) .
C21 H21 0.9500 .
C21 C22 1.406(15) .
C22 H22 0.9500 .
C22 C23 1.370(17) .
C23 H23 0.9500 .
C24 C25 1.397(17) .
C24 C29 1.364(16) .
C24 B2AA 1.595(15) .
C25 H25 0.9500 .
C25 C26 1.424(15) .
C26 H26 0.9500 .
C26 C27 1.355(19) .
C27 C28 1.32(2) .
C27 O13A 1.425(14) .
C28 H28 0.9500 .
C28 C29 1.414(16) .
C29 H29 0.9500 .
C33 C34 1.420(15) .
C33 C38 1.488(17) .
C34 C35 1.496(15) .
C35 H35A 0.9900 .
C35 H35B 0.9900 .
C35 C36 1.51(2) .
C36 H36A 0.9900 .
C36 H36B 0.9900 .
C36 C37 1.41(2) .
C37 H37A 0.9900 .
C37 H37B 0.9900 .
C37 C38 1.542(17) .
C38 H38A 0.9900 .
C38 H38B 0.9900 .
C39 C40 1.419(15) .
C39 C43 1.494(14) .
C41 H41A 0.9900 .
C41 H41B 0.9900 .
C41 C42 1.547(17) .
C42 H42A 0.9900 .
C42 H42B 0.9900 .
C42 C43 1.432(17) .
C43 H43A 0.9900 .
C43 H43B 0.9900 .
C44 C45 1.429(18) .
C44 C49 1.506(18) .
C45 C46 1.504(17) .
C46 H46A 0.9900 .
C46 H46B 0.9900 .
C46 C47 1.52(2) .
C47 H47A 0.9900 .
C47 H47B 0.9900 .
C47 C48 1.47(2) .
C48 H48A 0.9900 .
C48 H48B 0.9900 .
C48 C49 1.552(19) .
C49 H49A 0.9900 .
C49 H49B 0.9900 .
C53 C52 1.3900 .
C53 C54 1.3900 .
C52 H52 0.9500 .
C52 C51 1.3900 .
C51 H51 0.9500 .
C51 C50 1.3900 .
C50 C55 1.3900 .
C50 B3 1.591(15) .
C55 H55 0.9500 .
C55 C54 1.3900 .
C54 H54 0.9500 .
C56 H56 0.9500 .
C56 C57 1.362(17) .
C57 C58 1.405(16) .
C57 B4 1.608(17) .
C58 H58 0.9500 .
C58 C59 1.393(16) .
C59 H59 0.9500 .
C59 C60 1.318(16) .
C60 H60 0.9500 .
C61 C62 1.437(14) .
C61 C66 1.508(14) .
C62 C63 1.509(15) .
C63 C64 1.558(17) .
C64 C65 1.565(17) .
C65 C66 1.568(14) .
C67 C68 1.438(17) .
C67 C72 1.501(19) .
C68 C69 1.530(18) .
C69 H69A 0.9900 .
C69 H69B 0.9900 .
C69 H69C 0.9900 .
C69 H69D 0.9900 .
C69 C70 1.41(3) .
C69 C70A 1.75(3) .
C70 H70A 0.9900 .
C70 H70B 0.9900 .
C70 C71A 1.71(4) .
C71 H71A 0.9900 .
C71 H71B 0.9900 .
C71 C72 1.56(4) .
C71 C70A 1.30(4) .
C72 H72C 0.9900 .
C72 H72D 0.9900 .
C72 H72A 0.9900 .
C72 H72B 0.9900 .
C72 C71A 1.59(4) .
C73 C74 1.467(13) .
C73 C78 1.473(14) .
C74 C75 1.474(15) .
C75 H75A 0.9900 .
C75 H75B 0.9900 .
C75 C76 1.465(16) .
C76 H76A 0.9900 .
C76 H76B 0.9900 .
C76 C77 1.512(16) .
C77 H77A 0.9900 .
C77 H77B 0.9900 .
C77 C78 1.445(15) .
C78 H78A 0.9900 .
C78 H78B 0.9900 .
C79 H79 0.9500 .
C79 C80 1.377(16) .
C80 C81 1.385(14) .
C80 B5 1.608(14) .
C81 H81 0.9500 .
C81 C82 1.409(15) .
C82 H82 0.9500 .
C82 C83 1.333(17) .
C83 H83 0.9500 .
C84 C85 1.39(2) .
C84 C89 1.349(19) .
C84 B6 1.581(16) .
C85 H85 0.9500 .
C85 C86 1.401(17) .
C86 H86 0.9500 .
C86 C87 1.41(2) .
C87 C88 1.36(2) .
C88 H88 0.9500 .
C88 C89 1.370(18) .
C89 H89 0.9500 .
C90 H90A 0.9900 .
C90 H90B 0.9900 .
C90 C91 1.50(2) .
C91 H91A 0.9900 .
C91 H91B 0.9900 .
C91 C92 1.54(2) .
C92 H92A 0.9900 .
C92 H92B 0.9900 .
C93 C94 1.431(16) .
C93 C98 1.322(16) .
C93 B7 1.665(18) .
C94 H94 0.9500 .
C94 C95 1.389(19) .
C95 H95 0.9500 .
C95 C96 1.387(19) .
C96 C97 1.363(16) .
C97 H97 0.9500 .
C97 C98 1.400(15) .
C98 H98 0.9500 .
C99 C100 1.407(16) .
C99 C104 1.495(18) .
C100 C101 1.473(16) .
C101 H10C 0.9900 .
C101 H10D 0.9900 .
C101 C102 1.561(16) .
C102 H10E 0.9900 .
C102 H10F 0.9900 .
C102 C103 1.404(18) .
C103 H10G 0.9900 .
C103 H10H 0.9900 .
C103 C104 1.514(16) .
C104 H10I 0.9900 .
C104 H10J 0.9900 .
C105 C106 1.445(18) .
C105 C110 1.552(17) .
C106 C107 1.474(19) .
C107 H10K 0.9900 .
C107 H10L 0.9900 .
C107 C108 1.535(19) .
C108 H10M 0.9900 .
C108 H10N 0.9900 .
C108 C109 1.54(2) .
C109 H10O 0.9900 .
C109 H10P 0.9900 .
C109 C110 1.51(2) .
C110 H11C 0.9900 .
C110 H11D 0.9900 .
C111 C112 1.417(16) .
C111 C116 1.481(17) .
C112 C113 1.512(15) .
C113 H11E 0.9900 .
C113 H11F 0.9900 .
C113 H11G 0.9900 .
C113 H11H 0.9900 .
C113 C114 1.55(3) .
C113 C1A 1.43(3) .
C114 H11I 0.9900 .
C114 H11J 0.9900 .
C114 C12 1.44(3) .
C115 H11K 0.9900 .
C115 H11L 0.9900 .
C115 C116 1.66(3) .
C115 C1A 1.68(3) .
C116 H11O 0.9900 .
C116 H11P 0.9900 .
C116 H11M 0.9900 .
C116 H11N 0.9900 .
C116 C12 1.45(3) .
C117 H117 0.9500 .
C117 C118 1.410(17) .
C118 C119 1.355(17) .
C118 B8 1.566(16) .
C119 H119 0.9500 .
C120 H120 0.9500 .
C16A H16C 0.9900 .
C16A H16D 0.9900 .
C16A C17A 1.473(18) .
C17A H17C 0.9900 .
C17A H17D 0.9900 .
C71A H71C 0.9900 .
C71A H71D 0.9900 .
C70A H70C 0.9900 .
C70A H70D 0.9900 .
C12 H12A 0.9900 .
C12 H12B 0.9900 .
C1A H1AA 0.9900 .
C1A H1AB 0.9900 .
C32A H32A 0.9900 .
C32A H32B 0.9900 .
C32A C31A 1.482(15) .
C31A H31A 0.9900 .
C31A H31B 0.9900 .
C31A C30A 1.522(14) .
C30A H30A 0.9900 .
C30A H30B 0.9900 .
C30A O13A 1.350(13) .
F1 B9 1.367(13) .
F3 B9 1.384(13) .
B9 F4 1.271(13) .
B9 F2 1.274(13) .
B10 F7 1.275(18) .
B10 F6 1.266(14) .
B10 F5 1.340(14) .
B10 F8 1.293(14) .
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 -178.3(9) .
Pd1 N13 C23 C22 178.9(9) .
Pd1 N14 C56 C57 170.1(10) 2_766
Pd1 N14 C60 C59 -172.0(10) 2_766
Pd1 N27 C79 C80 172.7(10) .
Pd1 N27 C83 C82 -175.0(11) .
Pd1 N28 C117 C118 -169.9(10) 2_766
Pd1 N28 C120 C3CA 170.3(10) 2_766
Fe1 N1 C1 C2 6.0(16) .
Fe1 N1 C1 C6 -173.4(10) .
Fe1 N2 C2 C1 7.7(19) .
Fe1 N2 C2 C3 -179.5(12) .
Fe1 N3 C7 C8 5.7(15) .
Fe1 N3 C7 C11 -176.6(11) .
Fe1 N4 C8 C7 5.3(16) .
Fe1 N4 C8 C9 -170.7(10) .
Fe1 N5 C13 C14 5(2) .
Fe1 N5 C13 C18 -173.6(14) .
Fe1 N6 C14 C13 -0.1(19) .
Fe1 N6 C14 C15 179.9(13) .
Fe2 N7 C33 C34 -2.4(17) .
Fe2 N7 C33 C38 -179.0(11) .
Fe2 N8 C34 C33 -3.7(16) .
Fe2 N8 C34 C35 175.9(10) .
Fe2 N9AA C44 C45 -3.9(16) .
Fe2 N9AA C44 C49 179.9(10) .
Fe2 N10 C45 C44 -6.8(17) .
Fe2 N10 C45 C46 171.1(11) .
Fe2 N11 C39 C40 -7.5(16) .
Fe2 N11 C39 C43 170.2(10) .
Fe2 N12 C40 C0AA 179.4(12) .
Fe2 N12 C40 C39 -5.9(18) .
Fe3 N15 C67 C68 -2.2(18) .
Fe3 N15 C67 C72 177.0(13) .
Fe3 N16 C68 C67 -9.5(18) .
Fe3 N16 C68 C69 167.5(12) .
Fe3 N17 C61 C62 -5.2(15) .
Fe3 N17 C61 C66 173.4(10) .
Fe3 N18 C62 C61 -3.1(17) .
Fe3 N18 C62 C63 173.9(10) .
Fe3 N19 C73 C74 -8.8(13) .
Fe3 N19 C73 C78 170.7(9) .
Fe3 N20 C74 C73 -5.3(13) .
Fe3 N20 C74 C75 174.6(10) .
Fe4 N21 C105 C106 4.5(16) .
Fe4 N21 C105 C110 -171.9(10) .
Fe4 N22 C106 C105 5.6(17) .
Fe4 N22 C106 C107 -177.5(11) .
Fe4 N23 C99 C100 5.5(18) .
Fe4 N23 C99 C104 -178.0(10) .
Fe4 N24 C100 C99 2.9(16) .
Fe4 N24 C100 C101 -179.5(10) .
Fe4 N25 C111 C112 0.4(17) .
Fe4 N25 C111 C116 179.4(12) .
Fe4 N26 C112 C111 7.2(17) .
Fe4 N26 C112 C113 -173.1(11) .
O1 N1 C1 C2 177.0(11) .
O1 N1 C1 C6 -2(2) .
O2 N2 C2 C1 -178.9(13) .
O2 N2 C2 C3 -6(2) .
O3 N3 C7 C8 178.1(11) .
O3 N3 C7 C11 -4(2) .
O4 N4 C8 C7 179.0(10) .
O4 N4 C8 C9 3(2) .
O5 N5 C13 C14 178.9(14) .
O5 N5 C13 C18 0(3) .
O6 N6 C14 C13 179.9(13) .
O6 N6 C14 C15 0(3) .
O7 N7 C33 C34 179.3(11) .
O7 N7 C33 C38 3(2) .
O8 N8 C34 C33 179.8(11) .
O8 N8 C34 C35 -1(2) .
O9 N11 C39 C40 -179.6(11) .
O9 N11 C39 C43 -2(2) .
O10 N10 C45 C44 -178.2(12) .
O10 N10 C45 C46 0(2) .
O11 N9AA C44 C45 -178.6(11) .
O11 N9AA C44 C49 5(2) .
O12 N12 C40 C0AA 5(2) .
O12 N12 C40 C39 179.9(11) .
O14 C53 C52 C51 177.7(13) .
O14 C53 C54 C55 -177.3(16) .
O14 C32A C31A C30A 55(2) .
O15 N15 C67 C68 -175.9(11) .
O15 N15 C67 C72 3(2) .
O16 N16 C68 C67 -175.7(12) .
O16 N16 C68 C69 1(2) .
O17 N17 C61 C62 -177.8(10) .
O17 N17 C61 C66 0.8(19) .
O18 N18 C62 C61 -174.1(10) .
O18 N18 C62 C63 3(2) .
O19 N19 C73 C74 -178.0(9) .
O19 N19 C73 C78 1.4(18) .
O20 N20 C74 C73 -178.2(9) .
O20 N20 C74 C75 1.8(18) .
O21 N21 C105 C106 176.5(11) .
O21 N21 C105 C110 0(2) .
O22 N22 C106 C105 175.8(11) .
O22 N22 C106 C107 -7(2) .
O23 N23 C99 C100 177.4(13) .
O23 N23 C99 C104 -6(2) .
O24 N24 C100 C99 -179.5(11) .
O24 N24 C100 C101 -2(2) .
O25 N25 C111 C112 178.8(11) .
O25 N25 C111 C116 -2(2) .
O26 N26 C112 C111 -179.3(12) .
O26 N26 C112 C113 0(2) .
O27 C87 C88 C89 178.4(14) .
O27 C90 C91 C92 61.1(18) .
O28 C96 C97 C98 177.0(13) .
N1 Fe1 N2 O2 -176.7(14) .
N1 Fe1 N2 C2 -3.8(13) .
N1 Fe1 N4 O4 108.5(9) .
N1 Fe1 N4 C8 -78.0(12) .
N1 O1 B1 O3 -62.0(15) .
N1 O1 B1 O5 61.1(14) .
N1 O1 B1 C20 179.4(11) .
N1 C1 C2 N2 -8.3(19) .
N1 C1 C2 C3 178.8(14) .
N1 C1 C6 C5 163.5(14) .
N2 Fe1 N4 O4 36.6(10) .
N2 Fe1 N4 C8 -149.9(11) .
N2 O2 B2AA O4 51.4(16) .
N2 O2 B2AA O6 -70.0(15) .
N2 O2 B2AA C24 174.8(12) .
N2 C2 C3 C4 175.8(16) .
N3 Fe1 N2 O2 -111.6(13) .
N3 Fe1 N2 C2 61.3(17) .
N3 Fe1 N4 O4 -175.3(10) .
N3 Fe1 N4 C8 -1.8(11) .
N3 O3 B1 O1 56.1(16) .
N3 O3 B1 O5 -64.1(16) .
N3 O3 B1 C20 175.8(11) .
N3 C7 C8 N4 -6.7(16) .
N3 C7 C8 C9 169.7(11) .
N3 C7 C11 C3AA 173.0(13) .
N4 Fe1 N2 O2 -48.2(13) .
N4 Fe1 N2 C2 124.7(14) .
N4 O4 B2AA O2 -62.9(15) .
N4 O4 B2AA O6 56.5(13) .
N4 O4 B2AA C24 175.4(10) .
N4 C8 C9 C10 166.4(13) .
N5 Fe1 N2 O2 108.1(13) .
N5 Fe1 N2 C2 -79.0(15) .
N5 Fe1 N4 O4 -111.9(10) .
N5 Fe1 N4 C8 61.6(14) .
N5 O5 B1 O1 -68.5(15) .
N5 O5 B1 O3 55.3(16) .
N5 O5 B1 C20 173.8(12) .
N5 C13 C14 N6 -3(2) .
N5 C13 C14 C15 176.7(16) .
N5 C13 C18 C17 -170(2) .
N5 C13 C18 C17A 157(2) .
N6 Fe1 N2 O2 38.9(13) .
N6 Fe1 N2 C2 -148.2(14) .
N6 Fe1 N4 O4 -48.1(10) .
N6 Fe1 N4 C8 125.4(11) .
N6 O6 B2AA O2 57.5(15) .
N6 O6 B2AA O4 -66.2(14) .
N6 O6 B2AA C24 172.9(11) .
N6 C14 C15 C16 154(2) .
N6 C14 C15 C16A -180(2) .
N7 Fe2 N12 O12 -110.3(12) .
N7 Fe2 N12 C40 76.3(14) .
N7 O7 B3 O9 67.4(14) .
N7 O7 B3 O11 -55.1(16) .
N7 O7 B3 C50 -168.3(11) .
N7 C33 C34 N8 3.7(17) .
N7 C33 C34 C35 -175.9(12) .
N7 C33 C38 C37 -175.8(15) .
N8 Fe2 N7 O7 178.5(13) .
N8 Fe2 N7 C33 0.5(12) .
N8 Fe2 N12 O12 -40.0(12) .
N8 Fe2 N12 C40 146.6(13) .
N8 O8 B4 O10 68.8(14) .
N8 O8 B4 O12 -52.4(15) .
N8 O8 B4 C57 -175.9(10) .
N8 C34 C35 C36 -170.9(14) .
N9AA Fe2 N7 O7 51.2(12) .
N9AA Fe2 N7 C33 -126.7(12) .
N9AA Fe2 N12 O12 109.4(12) .
N9AA Fe2 N12 C40 -63.9(16) .
N9AA O11 B3 O7 67.3(16) .
N9AA O11 B3 O9 -55.1(14) .
N9AA O11 B3 C50 -175.1(11) .
N9AA C44 C45 N10 6.7(18) .
N9AA C44 C45 C46 -171.4(13) .
N9AA C44 C49 C48 -178.0(13) .
N10 Fe2 N7 O7 113.4(12) .
N10 Fe2 N7 C33 -64.6(16) .
N10 Fe2 N12 O12 47.2(12) .
N10 Fe2 N12 C40 -126.2(13) .
N10 O10 B4 O8 -54.3(14) .
N10 O10 B4 O12 68.6(16) .
N10 O10 B4 C57 -174.0(11) .
N10 C45 C46 C47 -161.9(15) .
N11 Fe2 N7 O7 -36.4(12) .
N11 Fe2 N7 C33 145.7(13) .
N11 Fe2 N12 O12 175.2(13) .
N11 Fe2 N12 C40 1.8(12) .
N11 O9 B3 O7 -56.1(15) .
N11 O9 B3 O11 66.6(14) .
N11 O9 B3 C50 -179.1(11) .
N11 C39 C40 N12 8.1(17) .
N11 C39 C40 C0AA -176.8(13) .
N11 C39 C43 C42 -166.0(13) .
N12 Fe2 N7 O7 -106.7(12) .
N12 Fe2 N7 C33 75.4(13) .
N12 O12 B4 O8 64.1(15) .
N12 O12 B4 O10 -58.5(16) .
N12 O12 B4 C57 -171.9(12) .
N13 C19 C20 C21 -0.9(19) .
N13 C19 C20 B1 179.8(11) .
N14 C56 C57 C58 2.4(19) .
N14 C56 C57 B4 176.2(11) .
N15 Fe3 N17 O17 -31.7(9) .
N15 Fe3 N17 C61 156.3(11) .
N15 O15 B5 O17 -58.2(13) .
N15 O15 B5 O19 67.7(12) .
N15 O15 B5 C80 -170.8(10) .
N15 C67 C68 N16 7(2) .
N15 C67 C68 C69 -169.7(15) .
N15 C67 C72 C71 159(2) .
N15 C67 C72 C71A -173(2) .
N16 Fe3 N15 O15 171.1(11) .
N16 Fe3 N15 C67 -1.9(12) .
N16 Fe3 N17 O17 -106.1(9) .
N16 Fe3 N17 C61 81.9(11) .
N16 O16 B6 O18 66.0(12) .
N16 O16 B6 O20 -54.0(12) .
N16 O16 B6 C84 -174.5(9) .
N16 C68 C69 C70 -161.0(19) .
N16 C68 C69 C70A 163.2(16) .
N17 Fe3 N15 O15 47.9(10) .
N17 Fe3 N15 C67 -125.1(12) .
N17 O17 B5 O15 73.4(12) .
N17 O17 B5 O19 -52.2(12) .
N17 O17 B5 C80 -172.0(9) .
N17 C61 C62 N18 5.1(17) .
N17 C61 C62 C63 -172.0(12) .
N17 C61 C66 C65 159.9(13) .
N18 Fe3 N15 O15 108.2(11) .
N18 Fe3 N15 C67 -64.9(16) .
N18 Fe3 N17 O17 175.0(10) .
N18 Fe3 N17 C61 2.9(10) .
N18 O18 B6 O16 -53.6(13) .
N18 O18 B6 O20 65.6(14) .
N18 O18 B6 C84 -176.0(11) .
N18 C62 C63 C64 159.1(14) .
N19 Fe3 N15 O15 -38.2(10) .
N19 Fe3 N15 C67 148.7(12) .
N19 Fe3 N17 O17 53.1(9) .
N19 Fe3 N17 C61 -119.0(10) .
N19 O19 B5 O15 -54.3(11) .
N19 O19 B5 O17 69.9(11) .
N19 O19 B5 C80 -174.0(8) .
N19 C73 C74 N20 8.8(15) .
N19 C73 C74 C75 -171.1(11) .
N19 C73 C78 C77 -165.9(12) .
N20 Fe3 N15 O15 -111.1(10) .
N20 Fe3 N15 C67 75.8(13) .
N20 Fe3 N17 O17 113.2(9) .
N20 Fe3 N17 C61 -58.8(13) .
N20 O20 B6 O16 69.0(13) .
N20 O20 B6 O18 -52.4(15) .
N20 O20 B6 C84 -169.0(11) .
N20 C74 C75 C76 -174.4(12) .
N21 Fe4 N22 O22 -172.1(12) .
N21 Fe4 N22 C106 -2.8(12) .
N21 Fe4 N25 O25 39.6(12) .
N21 Fe4 N25 C111 -142.2(12) .
N21 O21 B7 O23 -64.3(15) .
N21 O21 B7 O25 56.1(16) .
N21 O21 B7 C93 175.6(10) .
N21 C105 C106 N22 -6.2(17) .
N21 C105 C106 C107 176.7(13) .
N21 C105 C110 C109 -164.6(14) .
N22 Fe4 N25 O25 111.1(11) .
N22 Fe4 N25 C111 -70.8(13) .
N22 O22 B8 O24 57.7(15) .
N22 O22 B8 O26 -65.4(14) .
N22 O22 B8 C118 178.3(10) .
N22 C106 C107 C108 -154.2(15) .
N23 Fe4 N22 O22 -109.2(12) .
N23 Fe4 N22 C106 60.1(17) .
N23 Fe4 N25 O25 -46.3(12) .
N23 Fe4 N25 C111 131.8(12) .
N23 O23 B7 O21 55.4(16) .
N23 O23 B7 O25 -71.7(15) .
N23 O23 B7 C93 180.0(12) .
N23 C99 C100 N24 -5.2(18) .
N23 C99 C100 C101 177.2(13) .
N23 C99 C104 C103 -164.5(14) .
N24 Fe4 N22 O22 -44.2(11) .
N24 Fe4 N22 C106 125.1(12) .
N24 Fe4 N25 O25 -108.0(12) .
N24 Fe4 N25 C111 70.1(14) .
N24 O24 B8 O22 -67.6(15) .
N24 O24 B8 O26 53.5(14) .
N24 O24 B8 C118 172.4(11) .
N24 C100 C101 C102 -163.2(13) .
N25 Fe4 N22 O22 112.9(11) .
N25 Fe4 N22 C106 -77.8(13) .
N25 O25 B7 O21 -61.2(15) .
N25 O25 B7 O23 65.6(14) .
N25 O25 B7 C93 174.4(11) .
N25 C111 C112 N26 -4.8(18) .
N25 C111 C112 C113 175.5(13) .
N25 C111 C116 C115 169.6(16) .
N25 C111 C116 C12 -156.9(18) .
N26 Fe4 N22 O22 42.5(11) .
N26 Fe4 N22 C106 -148.2(13) .
N26 Fe4 N25 O25 -175.7(13) .
N26 Fe4 N25 C111 2.5(12) .
N26 O26 B8 O22 56.0(15) .
N26 O26 B8 O24 -66.7(15) .
N26 O26 B8 C118 173.1(11) .
N26 C112 C113 C114 -168.7(17) .
N26 C112 C113 C1A 158.5(18) .
N27 Pd1 N13 C19 -91.9(9) .
N27 Pd1 N13 C23 89.6(9) .
N27 C79 C80 C81 0(2) .
N27 C79 C80 B5 179.8(12) .
N28 Pd1 N13 C19 81.3(9) 2_766
N28 Pd1 N13 C23 -97.1(9) 2_766
N28 C117 C118 C119 5(2) .
N28 C117 C118 B8 -176.6(12) .
C0AA C41 C42 C43 62.3(15) .
C1 C2 C3 C4 -12(2) .
C2 C1 C6 C5 -15.8(19) .
C2 C3 C4 C5 43.2(19) .
C3 C4 C5 C6 -64.8(18) .
C4 C5 C6 C1 48.8(18) .
C6 C1 C2 N2 171.1(13) .
C6 C1 C2 C3 -2(2) .
C7 C8 C9 C10 -9.4(17) .
C8 C7 C11 C3AA -9.7(19) .
C8 C9 C10 C3AA 43.8(17) .
C10 C3AA C11 C7 43.6(16) .
C11 C3AA C10 C9 -62.6(15) .
C11 C7 C8 N4 175.5(12) .
C11 C7 C8 C9 -8.1(19) .
C13 C14 C15 C16 -25(3) .
C13 C14 C15 C16A 0(3) .
C13 C18 C17A C16A 49(3) .
C14 C13 C18 C17 11(3) .
C14 C13 C18 C17A -22(3) .
C14 C15 C16 C17 46(3) .
C14 C15 C16A C17A 32(4) .
C15 C16 C17 C18 -42(4) .
C15 C16A C17A C18 -57(4) .
C16 C15 C16A C17A 133(7) .
C16 C17 C18 C13 14(4) .
C16 C17 C18 C17A 109(5) .
C17 C18 C17A C16A -50(3) .
C18 C13 C14 N6 175.8(16) .
C18 C13 C14 C15 -4(3) .
C19 N13 C23 C22 0.2(15) .
C19 C20 C21 C22 0.6(17) .
C19 C20 B1 O1 69.8(15) .
C19 C20 B1 O3 -52.5(16) .
C19 C20 B1 O5 -173.8(11) .
C20 C21 C22 C23 -0.1(17) .
C21 C20 B1 O1 -109.5(13) .
C21 C20 B1 O3 128.2(13) .
C21 C20 B1 O5 6.9(16) .
C21 C22 C23 N13 -0.3(19) .
C23 N13 C19 C20 0.4(16) .
C24 C25 C26 C27 -1(2) .
C25 C24 C29 C28 -3(2) .
C25 C24 B2AA O2 -164.5(12) .
C25 C24 B2AA O4 -39.4(17) .
C25 C24 B2AA O6 81.0(15) .
C25 C26 C27 C28 0(3) .
C25 C26 C27 O13A 174.0(14) .
C26 C27 C28 C29 -1(3) .
C26 C27 O13A C30A 19(2) .
C27 C28 C29 C24 2(3) .
C28 C27 O13A C30A -167.0(16) .
C29 C24 C25 C26 3(2) .
C29 C24 B2AA O2 13.0(19) .
C29 C24 B2AA O4 138.1(13) .
C29 C24 B2AA O6 -101.4(15) .
C33 C34 C35 C36 8.7(19) .
C34 C33 C38 C37 8(2) .
C34 C35 C36 C37 -31(2) .
C35 C36 C37 C38 41(3) .
C36 C37 C38 C33 -28(2) .
C38 C33 C34 N8 -179.6(13) .
C38 C33 C34 C35 1(2) .
C40 C0AA C41 C42 -42.4(16) .
C40 C39 C43 C42 11.6(19) .
C41 C0AA C40 N12 -174.4(15) .
C41 C0AA C40 C39 12(2) .
C41 C42 C43 C39 -44.4(16) .
C43 C39 C40 N12 -169.8(12) .
C43 C39 C40 C0AA 5(2) .
C44 C45 C46 C47 16(2) .
C45 C44 C49 C48 6.3(19) .
C45 C46 C47 C48 -50(2) .
C46 C47 C48 C49 66(2) .
C47 C48 C49 C44 -40(2) .
C49 C44 C45 N10 -177.2(13) .
C49 C44 C45 C46 5(2) .
C53 O14 C32A C31A 152.2(14) .
C53 C52 C51 C50 0.0 .
C52 C53 C54 C55 0.0 .
C52 C51 C50 C55 0.0 .
C52 C51 C50 B3 -169.5(13) .
C51 C50 C55 C54 0.0 .
C51 C50 B3 O7 -153.6(10) .
C51 C50 B3 O9 -30.3(16) .
C51 C50 B3 O11 88.4(12) .
C50 C55 C54 C53 0.0 .
C55 C50 B3 O7 37.1(17) .
C55 C50 B3 O9 160.4(10) .
C55 C50 B3 O11 -80.9(13) .
C54 C53 C52 C51 0.0 .
C56 N14 C60 C59 -2.0(18) .
C56 C57 C58 C59 -2.2(19) .
C56 C57 B4 O8 177.6(11) .
C56 C57 B4 O10 -62.8(15) .
C56 C57 B4 O12 53.4(18) .
C57 C58 C59 C60 0(2) .
C58 C57 B4 O8 -8.7(18) .
C58 C57 B4 O10 110.8(15) .
C58 C57 B4 O12 -132.9(14) .
C58 C59 C60 N14 2(2) .
C60 N14 C56 C57 -0.3(17) .
C61 C62 C63 C64 -24.2(19) .
C62 C61 C66 C65 -21.7(18) .
C62 C63 C64 C65 51.3(15) .
C63 C64 C65 C66 -67.9(14) .
C64 C65 C66 C61 50.7(16) .
C66 C61 C62 N18 -173.6(12) .
C66 C61 C62 C63 9(2) .
C67 C68 C69 C70 16(3) .
C67 C68 C69 C70A -20(2) .
C67 C72 C71A C70 -40(3) .
C68 C67 C72 C71 -22(3) .
C68 C67 C72 C71A 6(3) .
C68 C69 C70 C71A -54(3) .
C68 C69 C70A C71 48(3) .
C69 C70 C71A C72 69(3) .
C70 C69 C70A C71 -54(3) .
C71 C72 C71A C70 43(4) .
C72 C67 C68 N16 -171.9(15) .
C72 C67 C68 C69 11(3) .
C72 C71 C70A C69 -71(4) .
C73 C74 C75 C76 5.6(16) .
C74 C73 C78 C77 13.5(16) .
C74 C75 C76 C77 -41.5(14) .
C75 C76 C77 C78 66.0(14) .
C76 C77 C78 C73 -48.9(15) .
C78 C73 C74 N20 -170.7(10) .
C78 C73 C74 C75 9.4(17) .
C79 N27 C83 C82 -2(2) .
C79 C80 C81 C82 4(2) .
C79 C80 B5 O15 132.8(12) .
C79 C80 B5 O17 16.6(16) .
C79 C80 B5 O19 -104.7(13) .
C80 C81 C82 C83 -7(2) .
C81 C80 B5 O15 -46.9(17) .
C81 C80 B5 O17 -163.1(13) .
C81 C80 B5 O19 75.6(16) .
C81 C82 C83 N27 6(2) .
C83 N27 C79 C80 -0.8(19) .
C84 C85 C86 C87 -3(3) .
C85 C84 C89 C88 1(2) .
C85 C84 B6 O16 171.9(12) .
C85 C84 B6 O18 -65.9(16) .
C85 C84 B6 O20 52.3(18) .
C85 C86 C87 O27 -176.4(14) .
C85 C86 C87 C88 4(2) .
C86 C87 C88 C89 -2(2) .
C87 O27 C90 C91 71.5(17) .
C87 C88 C89 C84 -1(3) .
C89 C84 C85 C86 1(2) .
C89 C84 B6 O16 -13.4(19) .
C89 C84 B6 O18 108.8(16) .
C89 C84 B6 O20 -132.9(15) .
C90 O27 C87 C86 11(2) .
C90 O27 C87 C88 -169.5(15) .
C90 C91 C92 O28 66.3(19) .
C92 O28 C96 C95 -8(2) .
C92 O28 C96 C97 168.5(14) .
C93 C94 C95 C96 4(3) .
C94 C93 C98 C97 0(2) .
C94 C93 B7 O21 75.3(17) .
C94 C93 B7 O23 -50.8(17) .
C94 C93 B7 O25 -158.5(13) .
C94 C95 C96 O28 178.0(16) .
C94 C95 C96 C97 2(3) .
C95 C96 C97 C98 -6(2) .
C96 O28 C92 C91 -176.8(15) .
C96 C97 C98 C93 6(2) .
C98 C93 C94 C95 -5(2) .
C98 C93 B7 O21 -96.9(16) .
C98 C93 B7 O23 137.0(14) .
C98 C93 B7 O25 29.3(19) .
C99 C100 C101 C102 14.1(18) .
C100 C99 C104 C103 12(2) .
C100 C101 C102 C103 -44.8(15) .
C101 C102 C103 C104 62.7(14) .
C102 C103 C104 C99 -43.2(16) .
C104 C99 C100 N24 178.4(13) .
C104 C99 C100 C101 1(2) .
C105 C106 C107 C108 22.3(19) .
C106 C105 C110 C109 19.1(18) .
C106 C107 C108 C109 -50(2) .
C107 C108 C109 C110 65.1(19) .
C108 C109 C110 C105 -47.6(17) .
C110 C105 C106 N22 170.4(12) .
C110 C105 C106 C107 -7(2) .
C111 C112 C113 C114 11(2) .
C111 C112 C113 C1A -22(2) .
C111 C116 C12 C114 -49(3) .
C112 C111 C116 C115 -12(2) .
C112 C111 C116 C12 22(2) .
C112 C113 C114 C12 -40(3) .
C112 C113 C1A C115 56(2) .
C113 C114 C12 C116 62(3) .
C114 C113 C1A C115 -27(2) .
C115 C116 C12 C114 47(3) .
C116 C111 C112 N26 176.2(14) .
C116 C111 C112 C113 -3(2) .
C116 C115 C1A C113 -67(2) .
C117 N28 C120 C3CA 5.7(18) .
C117 C118 C119 C3CA -4(2) .
C117 C118 B8 O22 -144.8(12) .
C117 C118 B8 O24 -23.3(18) .
C117 C118 B8 O26 98.2(14) .
C119 C3CA C120 N28 -5(2) .
C119 C118 B8 O22 33.7(17) .
C119 C118 B8 O24 155.3(13) .
C119 C118 B8 O26 -83.2(17) .
C120 N28 C117 C118 -5.6(19) .
C120 C3CA C119 C118 4(2) .
B1 O1 N1 Fe1 3.6(15) .
B1 O1 N1 C1 -167.2(12) .
B1 O3 N3 Fe1 5.6(18) .
B1 O3 N3 C7 -166.5(13) .
B1 O5 N5 Fe1 10.5(19) .
B1 O5 N5 C13 -162.9(15) .
B1 C20 C21 C22 179.9(11) .
B2AA O2 N2 Fe1 11.9(19) .
B2AA O2 N2 C2 -161.3(14) .
B2AA O4 N4 Fe1 8.5(15) .
B2AA O4 N4 C8 -165.2(12) .
B2AA O6 N6 Fe1 9.4(17) .
B2AA O6 N6 C14 -170.6(14) .
B2AA C24 C25 C26 -179.7(12) .
B2AA C24 C29 C28 179.2(14) .
B3 O7 N7 Fe2 -11.1(18) .
B3 O7 N7 C33 167.0(13) .
B3 O9 N11 Fe2 -11.3(15) .
B3 O9 N11 C39 160.5(13) .
B3 O11 N9AA Fe2 -9.5(16) .
B3 O11 N9AA C44 165.1(12) .
B3 C50 C55 C54 169.0(14) .
B4 O8 N8 Fe2 -14.1(15) .
B4 O8 N8 C34 162.3(12) .
B4 O10 N10 Fe2 -11.2(17) .
B4 O10 N10 C45 159.8(13) .
B4 O12 N12 Fe2 -6.8(18) .
B4 O12 N12 C40 167.2(13) .
B4 C57 C58 C59 -176.2(12) .
B5 O15 N15 Fe3 -9.3(14) .
B5 O15 N15 C67 164.1(12) .
B5 O17 N17 Fe3 -17.8(13) .
B5 O17 N17 C61 154.6(11) .
B5 O19 N19 Fe3 -14.6(11) .
B5 O19 N19 C73 154.1(11) .
B5 C80 C81 C82 -176.0(13) .
B6 O16 N16 Fe3 -12.3(13) .
B6 O16 N16 C68 153.2(12) .
B6 O18 N18 Fe3 -10.8(15) .
B6 O18 N18 C62 159.8(13) .
B6 O20 N20 Fe3 -13.3(15) .
B6 O20 N20 C74 159.4(12) .
B6 C84 C85 C86 176.2(14) .
B6 C84 C89 C88 -173.6(14) .
B7 O21 N21 Fe4 7.5(17) .
B7 O21 N21 C105 -163.7(12) .
B7 O23 N23 Fe4 10.7(18) .
B7 O23 N23 C99 -160.8(13) .
B7 O25 N25 Fe4 0.0(17) .
B7 O25 N25 C111 -178.3(12) .
B7 C93 C94 C95 -177.4(14) .
B7 C93 C98 C97 172.4(14) .
B8 O22 N22 Fe4 5.4(16) .
B8 O22 N22 C106 -164.6(12) .
B8 O24 N24 Fe4 11.9(16) .
B8 O24 N24 C100 -165.6(12) .
B8 O26 N26 Fe4 11.7(17) .
B8 O26 N26 C112 -161.6(14) .
B8 C118 C119 C3CA 177.5(13) .
C16A C15 C16 C17 -43(4) .
C70A C69 C70 C71A 36(2) .
C70A C71 C72 C67 59(4) .
C70A C71 C72 C71A -48(4) .
C1A C113 C114 C12 70(3) .
C1A C115 C116 C111 45(2) .
C1A C115 C116 C12 -52(3) .
C32A O14 C53 C52 -174.7(13) .
C32A O14 C53 C54 3(2) .
C32A C31A C30A O13A 175.5(15) .
C31A C30A O13A C27 171.0(13) .
O13A C27 C28 C29 -175.4(13) .
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
-8.8224 10.8140 6.4287 -0.3592 -0.1073 0.9271
-4.6152 12.6690 -8.2322 -0.9531 -0.2829 0.1071
-0.9435 9.1009 -12.4495 -0.9054 -0.2684 -0.3289
7.3996 -5.1138 -11.9339 -0.1304 -0.0380 -0.9907
2.9192 -11.2250 10.5179 0.9534 0.2828 0.1053
-1.4373 2.1384 14.4761 0.2862 0.4663 0.8370
-9.5875 6.5000 -9.9999 -0.5221 -0.8529 0.0001
7.2810 -6.3232 -11.4415 -0.0378 -0.0603 -0.9975
8.4784 -5.5688 11.3034 0.5178 0.8457 0.1288
11.9939 -1.0176 6.0043 0.0212 1.0225 -0.1192
0.9967 8.9911 9.0038 -0.3431 0.6214 0.6829
10.9919 2.9943 -1.9979 -0.4368 0.7745 -0.3715
11.9922 -0.0039 -4.9989 -0.3455 0.6604 -0.6426
-7.9928 -6.9907 -4.0036 0.4745 -0.8811 -0.1449
-11.9916 -1.9943 2.9981 0.4179 -0.7830 0.4836
-1.9948 -6.0161 13.0029 0.7751 0.1632 0.5428
1.9988 -3.9859 -14.0042 -0.1653 -0.4586 -0.8856
-2.9994 -0.9807 -14.0050 -0.2699 -0.7292 -0.6348
-12.9954 8.0122 0.9982 -0.2572 -0.6631 0.7083
