#------------------------------------------------------------------------------
#$Date: 2019-07-18 02:52:06 +0300 (Thu, 18 Jul 2019) $
#$Revision: 217134 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/38/7123882.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_7123882
loop_
_publ_author_name
'Li, Jiapeng'
'Yin, Jianhao'
'Wang, Gao-Xiang'
'Yin, Zhu-Bao'
'Zhang, Wen-Xiong'
'Xi, Zhenfeng'
_publ_section_title
;
 Synthesis and reactivity of asymmetric Cr(I) dinitrogen complexes
 supported by cyclopentadienyl-phosphine ligands
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/C9CC02960E
_journal_year                    2019
_chemical_formula_moiety         'C104 H160 K4 P4'
_chemical_formula_sum            'C104 H160 K4 P4'
_chemical_formula_weight         1690.59
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2018-08-03
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2018-08-08 deposited with the CCDC.    2019-07-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.440(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.0786(4)
_cell_length_b                   24.3001(5)
_cell_length_c                   21.1776(4)
_cell_measurement_reflns_used    49839
_cell_measurement_temperature    179.98(11)
_cell_measurement_theta_max      29.9830
_cell_measurement_theta_min      3.6070
_cell_volume                     10844.0(4)
_computing_cell_refinement       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      179.98(11)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.945
_diffrn_measured_fraction_theta_max 0.949
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      3.00  29.00   0.50   16.00    --   -5.70  57.00  90.00   52
  2  ω    -35.00  25.00   0.50   16.00    --   -5.70  38.00 150.00  120
  3  ω    -31.00  -5.00   0.50   16.00    --   -5.70 -19.00 -90.00   52
  4  ω    -95.00  39.00   0.50   16.00    --   -5.70 -19.00 150.00  268
  5  ω    -22.00  32.00   0.50   16.00    --   -5.70 -82.00-120.00  108
  6  ω    -20.00  57.00   0.50   16.00    --    6.00  57.00-180.00  154
  7  ω      8.00  34.00   0.50   16.00    --    6.00  38.00  90.00   52
  8  ω    -21.00  95.00   0.50   16.00    --    6.00  38.00  60.00  232
  9  ω    -12.00  42.00   0.50   16.00    --    6.00 -82.00-120.00  108
 10  ω    -19.00  13.00   0.50   16.00    --    6.00 -82.00  30.00   64
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0012489000
_diffrn_orient_matrix_UB_12      -0.0288019000
_diffrn_orient_matrix_UB_13      0.0052349000
_diffrn_orient_matrix_UB_21      0.0253540000
_diffrn_orient_matrix_UB_22      0.0022095000
_diffrn_orient_matrix_UB_23      0.0224986000
_diffrn_orient_matrix_UB_31      -0.0220958000
_diffrn_orient_matrix_UB_32      0.0041685000
_diffrn_orient_matrix_UB_33      0.0242808000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0413
_diffrn_reflns_av_unetI/netI     0.0214
_diffrn_reflns_Laue_measured_fraction_full 0.945
_diffrn_reflns_Laue_measured_fraction_max 0.949
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            188963
_diffrn_reflns_point_group_measured_fraction_full 0.945
_diffrn_reflns_point_group_measured_fraction_max 0.949
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.022
_diffrn_reflns_theta_min         3.466
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.263
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.79709
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.28b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.036
_exptl_crystal_description       block
_exptl_crystal_F_000             3680
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.046
_refine_diff_density_min         -0.644
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1041
_refine_ls_number_reflns         20261
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0873
_refine_ls_R_factor_gt           0.0769
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0941P)²+16.1789P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1929
_refine_ls_wR_factor_ref         0.2023
_reflns_Friedel_coverage         0.000
_reflns_number_gt                17211
_reflns_number_total             20261
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9cc02960e2.cif
_cod_data_source_block           exp_1602_sq
_cod_database_code               7123882
_shelx_shelxl_version_number     2017/1
_chemical_oxdiff_formula         'C H P K'
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.974
_shelx_estimated_absorpt_t_min   0.974
_reflns_odcompleteness_completeness 99.73
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.42
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C22(H22), C25(H25), C48(H48), C51(H51), C74(H74), C77(H77), C100(H100),
 C103(H103)
2.b Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C13(H13A,H13B), C15(H15A,H15B), C17(H17A,H17B), C19(H19A,H19B),
 C33(H33A,H33B), C39(H39A,H39B), C41(H41A,H41B), C43(H43A,H43B), C45(H45A,H45B),
  C59(H59A,H59B), C65(H65A,H65B), C67(H67A,H67B), C69(H69A,H69B), C71(H71A,
 H71B), C85(H85A,H85B), C91(H91A,H91B), C93(H93A,H93B), C95(H95A,H95B),
 C97(H97A,H97B)
2.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C28(H28), C29(H29), C30(H30), C31(H31),
 C54(H54), C55(H55), C56(H56), C57(H57), C80(H80), C81(H81), C82(H82), C83(H83)
2.d Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C16(H16A,H16B,H16C), C18(H18A,H18B,H18C), C20(H20A,H20B,
 H20C), C21(H21A,H21B,H21C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C26(H26A,
 H26B,H26C), C40(H40A,H40B,H40C), C42(H42A,H42B,H42C), C44(H44A,H44B,H44C),
 C46(H46A,H46B,H46C), C47(H47A,H47B,H47C), C49(H49A,H49B,H49C), C50(H50A,H50B,
 H50C), C52(H52A,H52B,H52C), C66(H66A,H66B,H66C), C68(H68A,H68B,H68C), C70(H70A,
 H70B,H70C), C72(H72A,H72B,H72C), C73(H73A,H73B,H73C), C75(H75A,H75B,H75C),
 C76(H76A,H76B,H76C), C78(H78A,H78B,H78C), C92(H92A,H92B,H92C), C94(H94A,H94B,
 H94C), C96(H96A,H96B,H96C), C98(H98A,H98B,H98C), C99(H99A,H99B,H99C),
 C101(H10A,H10B,H10C), C102(H10D,H10E,H10F), C104(H10G,H10H,H10I)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.811
_oxdiff_exptl_absorpt_empirical_full_min 0.790
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
K1 K 0.35829(3) 0.57539(5) 0.70748(4) 0.0690(3) Uani 1 1 d .
K2 K 0.60644(3) 0.51944(3) 0.76560(3) 0.04256(17) Uani 1 1 d .
K3 K 0.85798(3) 0.54676(3) 0.69282(3) 0.04036(16) Uani 1 1 d .
K4 K 1.10536(3) 0.63095(3) 0.66878(3) 0.04318(17) Uani 1 1 d .
P1 P 0.31737(4) 0.73570(3) 0.50723(4) 0.03704(18) Uani 1 1 d .
P2 P 0.39783(4) 0.37027(4) 0.85862(5) 0.0530(2) Uani 1 1 d .
P3 P 0.86077(4) 0.53973(4) 0.94960(4) 0.0488(2) Uani 1 1 d .
P4 P 0.90367(5) 0.78526(4) 0.74878(5) 0.0581(3) Uani 1 1 d .
C1 C 0.23689(14) 0.70652(12) 0.49849(14) 0.0365(6) Uani 1 1 d .
C2 C 0.19035(17) 0.73176(15) 0.46064(18) 0.0535(9) Uani 1 1 d .
H2 H 0.200343 0.763981 0.439384 0.064 Uiso 1 1 calc R
C3 C 0.12984(18) 0.71042(19) 0.4537(2) 0.0654(11) Uani 1 1 d .
H3 H 0.099630 0.728435 0.428506 0.078 Uiso 1 1 calc R
C4 C 0.11432(17) 0.66219(17) 0.48434(17) 0.0557(9) Uani 1 1 d .
H4 H 0.073845 0.647289 0.479550 0.067 Uiso 1 1 calc R
C5 C 0.15941(15) 0.63654(14) 0.52196(15) 0.0428(7) Uani 1 1 d .
H5 H 0.148832 0.604031 0.542344 0.051 Uiso 1 1 calc R
C6 C 0.22076(14) 0.65777(12) 0.53057(13) 0.0337(6) Uani 1 1 d .
C7 C 0.26726(14) 0.62631(13) 0.57254(14) 0.0367(6) Uani 1 1 d .
H7A H 0.277368 0.592001 0.551644 0.044 Uiso 1 1 calc R
H7B H 0.306170 0.647512 0.576215 0.044 Uiso 1 1 calc R
C8 C 0.24571(13) 0.61307(13) 0.63832(13) 0.0345(6) Uani 1 1 d .
C9 C 0.22544(13) 0.56087(13) 0.66037(14) 0.0360(6) Uani 1 1 d .
C10 C 0.21669(13) 0.56581(15) 0.72616(14) 0.0419(7) Uani 1 1 d .
C11 C 0.23042(16) 0.61922(18) 0.74468(15) 0.0522(9) Uani 1 1 d .
C12 C 0.24953(15) 0.64928(15) 0.69093(15) 0.0439(7) Uani 1 1 d .
C13 C 0.20080(17) 0.51879(19) 0.77067(17) 0.0572(10) Uani 1 1 d .
H13A H 0.180366 0.489486 0.746613 0.069 Uiso 1 1 calc R
H13B H 0.171004 0.531820 0.801470 0.069 Uiso 1 1 calc R
C14 C 0.2598(2) 0.4957(3) 0.8054(2) 0.0878(17) Uani 1 1 d .
H14A H 0.288649 0.481351 0.775187 0.132 Uiso 1 1 calc GR
H14B H 0.247340 0.466838 0.833423 0.132 Uiso 1 1 calc GR
H14C H 0.280184 0.524563 0.829292 0.132 Uiso 1 1 calc GR
C15 C 0.2237(3) 0.6427(3) 0.81100(19) 0.0872(17) Uani 1 1 d .
H15A H 0.251141 0.674559 0.815796 0.105 Uiso 1 1 calc R
H15B H 0.237675 0.615374 0.841655 0.105 Uiso 1 1 calc R
C16 C 0.1556(3) 0.6597(3) 0.8250(3) 0.109(2) Uani 1 1 d .
H16A H 0.126988 0.630840 0.811988 0.163 Uiso 1 1 calc GR
H16B H 0.145122 0.692786 0.802346 0.163 Uiso 1 1 calc GR
H16C H 0.151890 0.665997 0.869519 0.163 Uiso 1 1 calc GR
C17 C 0.27489(18) 0.70711(17) 0.69082(19) 0.0576(9) Uani 1 1 d .
H17A H 0.303517 0.711094 0.655965 0.069 Uiso 1 1 calc R
H17B H 0.299252 0.713221 0.729656 0.069 Uiso 1 1 calc R
C18 C 0.2241(3) 0.7505(2) 0.6850(3) 0.0912(16) Uani 1 1 d .
H18A H 0.196274 0.742052 0.649768 0.137 Uiso 1 1 calc GR
H18B H 0.243462 0.785758 0.678519 0.137 Uiso 1 1 calc GR
H18C H 0.200261 0.751386 0.723007 0.137 Uiso 1 1 calc GR
C19 C 0.21367(19) 0.50985(15) 0.62042(18) 0.0522(8) Uani 1 1 d .
H19A H 0.173217 0.494175 0.631849 0.063 Uiso 1 1 calc R
H19B H 0.209973 0.521009 0.576507 0.063 Uiso 1 1 calc R
C20 C 0.2630(3) 0.4658(2) 0.6259(3) 0.0936(17) Uani 1 1 d .
H20A H 0.248407 0.433529 0.603923 0.140 Uiso 1 1 calc GR
H20B H 0.270717 0.457164 0.669685 0.140 Uiso 1 1 calc GR
H20C H 0.301606 0.478574 0.607756 0.140 Uiso 1 1 calc GR
C21 C 0.2663(2) 0.83803(16) 0.5345(2) 0.0703(12) Uani 1 1 d .
H21A H 0.225170 0.821199 0.535931 0.105 Uiso 1 1 calc GR
H21B H 0.261728 0.876162 0.523465 0.105 Uiso 1 1 calc GR
H21C H 0.287200 0.835001 0.575158 0.105 Uiso 1 1 calc GR
C22 C 0.30584(17) 0.80894(14) 0.48509(18) 0.0500(8) Uani 1 1 d .
H22 H 0.283832 0.811067 0.443846 0.060 Uiso 1 1 calc R
C23 C 0.3713(2) 0.83632(16) 0.4809(2) 0.0656(11) Uani 1 1 d .
H23A H 0.392818 0.834503 0.521406 0.098 Uiso 1 1 calc GR
H23B H 0.366156 0.874116 0.468683 0.098 Uiso 1 1 calc GR
H23C H 0.395948 0.817436 0.450164 0.098 Uiso 1 1 calc GR
C24 C 0.3234(2) 0.71923(18) 0.37259(18) 0.0646(11) Uani 1 1 d .
H24A H 0.281985 0.702797 0.371468 0.097 Uiso 1 1 calc GR
H24B H 0.348140 0.704144 0.339295 0.097 Uiso 1 1 calc GR
H24C H 0.319514 0.758299 0.366987 0.097 Uiso 1 1 calc GR
C25 C 0.35596(17) 0.70731(14) 0.43578(16) 0.0463(7) Uani 1 1 d .
H25 H 0.398057 0.724309 0.434363 0.056 Uiso 1 1 calc R
C26 C 0.3669(2) 0.64582(16) 0.4436(2) 0.0597(10) Uani 1 1 d .
H26A H 0.390160 0.639101 0.482408 0.089 Uiso 1 1 calc GR
H26B H 0.390751 0.632317 0.408811 0.089 Uiso 1 1 calc GR
H26C H 0.326777 0.627219 0.444540 0.089 Uiso 1 1 calc GR
C27 C 0.47674(16) 0.36762(15) 0.82214(18) 0.0495(8) Uani 1 1 d .
C28 C 0.52468(19) 0.33225(17) 0.8449(2) 0.0620(10) Uani 1 1 d .
H28 H 0.516506 0.309847 0.879314 0.074 Uiso 1 1 calc R
C29 C 0.58327(19) 0.32948(19) 0.8180(3) 0.0711(12) Uani 1 1 d .
H29 H 0.614340 0.305826 0.834183 0.085 Uiso 1 1 calc R
C30 C 0.59505(19) 0.36251(19) 0.7667(3) 0.0751(14) Uani 1 1 d .
H30 H 0.634294 0.360915 0.747652 0.090 Uiso 1 1 calc R
C31 C 0.54938(19) 0.39759(17) 0.7436(2) 0.0609(11) Uani 1 1 d .
H31 H 0.558427 0.419333 0.708798 0.073 Uiso 1 1 calc R
C32 C 0.48910(16) 0.40204(15) 0.77046(17) 0.0476(8) Uani 1 1 d .
C33 C 0.44201(17) 0.44230(16) 0.74193(17) 0.0526(9) Uani 1 1 d .
H33A H 0.429296 0.429094 0.700280 0.063 Uiso 1 1 calc R
H33B H 0.404518 0.442335 0.767564 0.063 Uiso 1 1 calc R
C34 C 0.46474(14) 0.50082(15) 0.73568(14) 0.0436(7) Uani 1 1 d .
C35 C 0.48640(16) 0.52715(17) 0.68017(15) 0.0495(8) Uani 1 1 d .
C36 C 0.50078(14) 0.58240(16) 0.69505(15) 0.0448(8) Uani 1 1 d .
C37 C 0.48931(13) 0.59063(14) 0.76007(15) 0.0415(7) Uani 1 1 d .
C38 C 0.46673(13) 0.54069(15) 0.78515(14) 0.0402(7) Uani 1 1 d .
C39 C 0.52270(17) 0.62601(18) 0.64919(19) 0.0595(10) Uani 1 1 d .
H39A H 0.543341 0.607883 0.614440 0.071 Uiso 1 1 calc R
H39B H 0.554148 0.648966 0.670587 0.071 Uiso 1 1 calc R
C40 C 0.4698(2) 0.6632(3) 0.6220(3) 0.0876(16) Uani 1 1 d .
H40A H 0.487614 0.689255 0.593332 0.131 Uiso 1 1 calc GR
H40B H 0.449989 0.682507 0.655780 0.131 Uiso 1 1 calc GR
H40C H 0.438745 0.641084 0.599863 0.131 Uiso 1 1 calc GR
C41 C 0.49701(18) 0.64359(16) 0.7959(2) 0.0571(9) Uani 1 1 d .
H41A H 0.529375 0.665455 0.775933 0.069 Uiso 1 1 calc R
H41B H 0.512186 0.635177 0.838428 0.069 Uiso 1 1 calc R
C42 C 0.4368(3) 0.6783(2) 0.8001(3) 0.0825(14) Uani 1 1 d .
H42A H 0.420660 0.686246 0.758266 0.124 Uiso 1 1 calc GR
H42B H 0.446409 0.712071 0.821721 0.124 Uiso 1 1 calc GR
H42C H 0.405421 0.658264 0.822838 0.124 Uiso 1 1 calc GR
C43 C 0.4916(2) 0.5010(2) 0.61584(18) 0.0719(12) Uani 1 1 d .
H43A H 0.495763 0.461508 0.621315 0.086 Uiso 1 1 calc R
H43B H 0.530208 0.514097 0.596845 0.086 Uiso 1 1 calc R
C44 C 0.4360(3) 0.5122(4) 0.5701(3) 0.135(3) Uani 1 1 d .
H44A H 0.440024 0.489676 0.533123 0.202 Uiso 1 1 calc GR
H44B H 0.436008 0.550272 0.558106 0.202 Uiso 1 1 calc GR
H44C H 0.396894 0.503579 0.590212 0.202 Uiso 1 1 calc GR
C45 C 0.44770(15) 0.53102(16) 0.85209(14) 0.0465(8) Uani 1 1 d .
H45A H 0.414912 0.503016 0.852423 0.056 Uiso 1 1 calc R
H45B H 0.429750 0.564679 0.868587 0.056 Uiso 1 1 calc R
C46 C 0.50284(19) 0.51285(18) 0.89557(16) 0.0566(9) Uani 1 1 d .
H46A H 0.518942 0.478173 0.881311 0.085 Uiso 1 1 calc GR
H46B H 0.488226 0.509038 0.937913 0.085 Uiso 1 1 calc GR
H46C H 0.535960 0.539941 0.894762 0.085 Uiso 1 1 calc GR
C47 C 0.3308(3) 0.3372(3) 0.7488(3) 0.0953(17) Uani 1 1 d .
H47A H 0.308831 0.371385 0.754159 0.143 Uiso 1 1 calc GR
H47B H 0.302476 0.310764 0.729477 0.143 Uiso 1 1 calc GR
H47C H 0.366457 0.342768 0.722226 0.143 Uiso 1 1 calc GR
C48 C 0.3539(2) 0.31576(18) 0.8131(3) 0.0760(13) Uani 1 1 d .
H48 H 0.315705 0.307745 0.836834 0.091 Uiso 1 1 calc R
C49 C 0.3893(3) 0.2608(2) 0.8069(4) 0.112(2) Uani 1 1 d .
H49A H 0.427903 0.266629 0.784756 0.168 Uiso 1 1 calc GR
H49B H 0.362970 0.235146 0.783774 0.168 Uiso 1 1 calc GR
H49C H 0.398993 0.246361 0.848153 0.168 Uiso 1 1 calc GR
C50 C 0.3467(3) 0.3268(3) 0.9658(3) 0.103(2) Uani 1 1 d .
H50A H 0.322627 0.360331 0.965513 0.154 Uiso 1 1 calc GR
H50B H 0.352880 0.314347 1.008571 0.154 Uiso 1 1 calc GR
H50C H 0.324094 0.299232 0.941832 0.154 Uiso 1 1 calc GR
C51 C 0.4119(2) 0.3372(2) 0.9362(2) 0.0743(13) Uani 1 1 d .
H51 H 0.433822 0.302049 0.930451 0.089 Uiso 1 1 calc R
C52 C 0.4518(3) 0.3742(2) 0.9784(2) 0.0891(17) Uani 1 1 d .
H52A H 0.492357 0.380008 0.959810 0.134 Uiso 1 1 calc GR
H52B H 0.457780 0.357229 1.019053 0.134 Uiso 1 1 calc GR
H52C H 0.430745 0.408920 0.983188 0.134 Uiso 1 1 calc GR
C53 C 0.77695(15) 0.51755(15) 0.95224(15) 0.0439(7) Uani 1 1 d .
C54 C 0.74017(18) 0.52538(18) 1.00532(16) 0.0544(9) Uani 1 1 d .
H54 H 0.757556 0.544113 1.039919 0.065 Uiso 1 1 calc R
C55 C 0.67907(17) 0.50625(18) 1.00793(18) 0.0564(10) Uani 1 1 d .
H55 H 0.655631 0.511779 1.044008 0.068 Uiso 1 1 calc R
C56 C 0.65286(17) 0.47904(17) 0.95728(19) 0.0581(10) Uani 1 1 d .
H56 H 0.611630 0.465622 0.959114 0.070 Uiso 1 1 calc R
C57 C 0.68752(16) 0.47125(15) 0.90287(17) 0.0476(8) Uani 1 1 d .
H57 H 0.669088 0.452865 0.868545 0.057 Uiso 1 1 calc R
C58 C 0.74955(14) 0.49072(13) 0.89929(14) 0.0390(7) Uani 1 1 d .
C59 C 0.78489(15) 0.48141(14) 0.83842(15) 0.0427(7) Uani 1 1 d .
H59A H 0.827256 0.496579 0.843714 0.051 Uiso 1 1 calc R
H59B H 0.789299 0.442077 0.832081 0.051 Uiso 1 1 calc R
C60 C 0.75451(13) 0.50602(12) 0.77923(13) 0.0339(6) Uani 1 1 d .
C61 C 0.73959(12) 0.47722(12) 0.72307(13) 0.0319(6) Uani 1 1 d .
C62 C 0.71619(13) 0.51542(12) 0.67778(14) 0.0352(6) Uani 1 1 d .
C63 C 0.71732(13) 0.56834(12) 0.70636(13) 0.0334(6) Uani 1 1 d .
C64 C 0.74031(13) 0.56256(12) 0.76902(13) 0.0323(6) Uani 1 1 d .
C65 C 0.68892(18) 0.50199(16) 0.61279(16) 0.0504(8) Uani 1 1 d .
H65A H 0.668507 0.466271 0.614639 0.060 Uiso 1 1 calc R
H65B H 0.656326 0.528870 0.602240 0.060 Uiso 1 1 calc R
C66 C 0.7352(3) 0.5010(2) 0.5609(2) 0.0801(14) Uani 1 1 d .
H66A H 0.713951 0.489894 0.522355 0.120 Uiso 1 1 calc GR
H66B H 0.768505 0.475342 0.571200 0.120 Uiso 1 1 calc GR
H66C H 0.752886 0.537040 0.555769 0.120 Uiso 1 1 calc GR
C67 C 0.69691(15) 0.62167(13) 0.67542(16) 0.0419(7) Uani 1 1 d .
H67A H 0.674271 0.643540 0.705848 0.050 Uiso 1 1 calc R
H67B H 0.667621 0.613437 0.640633 0.050 Uiso 1 1 calc R
C68 C 0.7513(2) 0.65553(18) 0.6506(2) 0.0714(12) Uani 1 1 d .
H68A H 0.735368 0.689974 0.634722 0.107 Uiso 1 1 calc GR
H68B H 0.771302 0.635795 0.617273 0.107 Uiso 1 1 calc GR
H68C H 0.781760 0.662265 0.684235 0.107 Uiso 1 1 calc GR
C69 C 0.74987(15) 0.41638(13) 0.71212(17) 0.0438(7) Uani 1 1 d .
H69A H 0.720369 0.404045 0.679192 0.053 Uiso 1 1 calc R
H69B H 0.740026 0.396645 0.750470 0.053 Uiso 1 1 calc R
C70 C 0.81730(19) 0.40130(16) 0.6932(2) 0.0654(11) Uani 1 1 d .
H70A H 0.827083 0.419628 0.654479 0.098 Uiso 1 1 calc GR
H70B H 0.820219 0.362212 0.687363 0.098 Uiso 1 1 calc GR
H70C H 0.846887 0.412606 0.725872 0.098 Uiso 1 1 calc GR
C71 C 0.74466(16) 0.60851(14) 0.81709(15) 0.0431(7) Uani 1 1 d .
H71A H 0.757973 0.641866 0.796029 0.052 Uiso 1 1 calc R
H71B H 0.777133 0.599234 0.848569 0.052 Uiso 1 1 calc R
C72 C 0.6829(2) 0.61997(17) 0.85042(18) 0.0577(9) Uani 1 1 d .
H72A H 0.649414 0.625837 0.819541 0.087 Uiso 1 1 calc GR
H72B H 0.687715 0.652228 0.876269 0.087 Uiso 1 1 calc GR
H72C H 0.672468 0.589086 0.876467 0.087 Uiso 1 1 calc GR
C73 C 0.8958(2) 0.43001(19) 0.9579(2) 0.0633(10) Uani 1 1 d .
H73A H 0.851862 0.420565 0.951320 0.095 Uiso 1 1 calc GR
H73B H 0.917025 0.400998 0.980728 0.095 Uiso 1 1 calc GR
H73C H 0.915202 0.434909 0.917735 0.095 Uiso 1 1 calc GR
C74 C 0.90077(18) 0.48270(19) 0.99521(19) 0.0609(10) Uani 1 1 d .
H74 H 0.945986 0.492037 0.997953 0.073 Uiso 1 1 calc R
C75 C 0.8793(3) 0.4745(2) 1.0633(2) 0.0823(15) Uani 1 1 d .
H75A H 0.880135 0.509218 1.084945 0.123 Uiso 1 1 calc GR
H75B H 0.907515 0.449239 1.084676 0.123 Uiso 1 1 calc GR
H75C H 0.836996 0.459970 1.062796 0.123 Uiso 1 1 calc GR
C76 C 0.8251(2) 0.6467(2) 0.9765(2) 0.0735(12) Uani 1 1 d .
H76A H 0.840993 0.656772 0.936001 0.110 Uiso 1 1 calc GR
H76B H 0.827753 0.677838 1.004386 0.110 Uiso 1 1 calc GR
H76C H 0.781714 0.635213 0.971786 0.110 Uiso 1 1 calc GR
C77 C 0.86507(19) 0.59930(19) 1.0043(2) 0.0630(10) Uani 1 1 d .
H77 H 0.847898 0.588492 1.045016 0.076 Uiso 1 1 calc R
C78 C 0.9343(3) 0.6153(3) 1.0137(3) 0.0933(16) Uani 1 1 d .
H78A H 0.956184 0.587049 1.037242 0.140 Uiso 1 1 calc GR
H78B H 0.937011 0.649383 1.036602 0.140 Uiso 1 1 calc GR
H78C H 0.953355 0.619655 0.973358 0.140 Uiso 1 1 calc GR
C79 C 0.97268(18) 0.78084(14) 0.6966(2) 0.0592(10) Uani 1 1 d .
C80 C 1.0221(2) 0.82022(17) 0.6959(3) 0.0846(16) Uani 1 1 d .
H80 H 1.021485 0.849070 0.724743 0.102 Uiso 1 1 calc R
C81 C 1.0706(2) 0.8174(2) 0.6544(3) 0.0955(19) Uani 1 1 d .
H81 H 1.102730 0.843705 0.656225 0.115 Uiso 1 1 calc R
C82 C 1.0725(2) 0.7764(2) 0.6104(3) 0.0835(15) Uani 1 1 d .
H82 H 1.104640 0.775396 0.581184 0.100 Uiso 1 1 calc R
C83 C 1.02537(17) 0.73610(16) 0.6100(2) 0.0604(10) Uani 1 1 d .
H83 H 1.026697 0.707962 0.580300 0.073 Uiso 1 1 calc R
C84 C 0.97610(15) 0.73692(13) 0.65321(18) 0.0466(8) Uani 1 1 d .
C85 C 0.92808(14) 0.69015(12) 0.65007(15) 0.0365(6) Uani 1 1 d .
H85A H 0.895615 0.696976 0.680772 0.044 Uiso 1 1 calc R
H85B H 0.907635 0.689983 0.608526 0.044 Uiso 1 1 calc R
C86 C 0.95693(12) 0.63388(11) 0.66267(13) 0.0306(6) Uani 1 1 d .
C87 C 0.97586(13) 0.61296(12) 0.72214(14) 0.0338(6) Uani 1 1 d .
C88 C 1.00051(13) 0.55911(12) 0.71327(15) 0.0360(6) Uani 1 1 d .
C89 C 0.99765(13) 0.54766(12) 0.64777(15) 0.0369(6) Uani 1 1 d .
C90 C 0.97016(13) 0.59361(12) 0.61638(14) 0.0352(6) Uani 1 1 d .
C91 C 1.02619(16) 0.52139(14) 0.76443(17) 0.0477(8) Uani 1 1 d .
H91A H 1.050040 0.543265 0.795102 0.057 Uiso 1 1 calc R
H91B H 1.055511 0.495700 0.745718 0.057 Uiso 1 1 calc R
C92 C 0.97610(18) 0.48884(16) 0.79886(18) 0.0532(8) Uani 1 1 d .
H92A H 0.952479 0.466584 0.769109 0.080 Uiso 1 1 calc GR
H92B H 0.947842 0.513788 0.819238 0.080 Uiso 1 1 calc GR
H92C H 0.996353 0.465587 0.829978 0.080 Uiso 1 1 calc GR
C93 C 0.97128(17) 0.64293(15) 0.78361(15) 0.0467(7) Uani 1 1 d .
H93A H 0.983775 0.680936 0.777482 0.056 Uiso 1 1 calc R
H93B H 1.000959 0.626650 0.813962 0.056 Uiso 1 1 calc R
C94 C 0.9061(2) 0.64175(18) 0.8104(2) 0.0643(10) Uani 1 1 d .
H94A H 0.876049 0.655869 0.779700 0.096 Uiso 1 1 calc GR
H94B H 0.905500 0.664064 0.847761 0.096 Uiso 1 1 calc GR
H94C H 0.895180 0.604559 0.820813 0.096 Uiso 1 1 calc GR
C95 C 1.02012(17) 0.49526(14) 0.61762(19) 0.0513(8) Uani 1 1 d .
H95A H 1.057634 0.482546 0.640731 0.062 Uiso 1 1 calc R
H95B H 1.032582 0.503514 0.574869 0.062 Uiso 1 1 calc R
C96 C 0.9723(2) 0.44900(15) 0.61502(19) 0.0576(9) Uani 1 1 d .
H96A H 0.935963 0.460127 0.589970 0.086 Uiso 1 1 calc GR
H96B H 0.959448 0.440348 0.657030 0.086 Uiso 1 1 calc GR
H96C H 0.991177 0.417114 0.596405 0.086 Uiso 1 1 calc GR
C97 C 0.95568(17) 0.59720(16) 0.54674(15) 0.0476(8) Uani 1 1 d .
H97A H 0.987226 0.576029 0.524662 0.057 Uiso 1 1 calc R
H97B H 0.959789 0.635267 0.533686 0.057 Uiso 1 1 calc R
C98 C 0.8902(2) 0.57672(19) 0.52630(17) 0.0603(10) Uani 1 1 d .
H98A H 0.886802 0.576078 0.481017 0.091 Uiso 1 1 calc GR
H98B H 0.858454 0.600887 0.542547 0.091 Uiso 1 1 calc GR
H98C H 0.883870 0.540259 0.542442 0.091 Uiso 1 1 calc GR
C99 C 0.82494(19) 0.80809(17) 0.6463(2) 0.0619(10) Uani 1 1 d .
H99A H 0.858635 0.796559 0.619647 0.093 Uiso 1 1 calc GR
H99B H 0.798101 0.833737 0.623799 0.093 Uiso 1 1 calc GR
H99C H 0.800435 0.776640 0.658239 0.093 Uiso 1 1 calc GR
C100 C 0.85275(19) 0.83544(15) 0.7049(2) 0.0588(9) Uani 1 1 d .
H100 H 0.817194 0.844301 0.732067 0.071 Uiso 1 1 calc R
C101 C 0.8844(2) 0.88986(16) 0.6881(3) 0.0776(14) Uani 1 1 d .
H10A H 0.900856 0.907048 0.725941 0.116 Uiso 1 1 calc GR
H10B H 0.853781 0.913711 0.667955 0.116 Uiso 1 1 calc GR
H10C H 0.918510 0.883034 0.659961 0.116 Uiso 1 1 calc GR
C102 C 0.9827(5) 0.7928(3) 0.8541(4) 0.155(4) Uani 1 1 d .
H10D H 0.960900 0.764579 0.876741 0.233 Uiso 1 1 calc GR
H10E H 1.005369 0.816055 0.883597 0.233 Uiso 1 1 calc GR
H10F H 1.012048 0.776191 0.825944 0.233 Uiso 1 1 calc GR
C103 C 0.9345(4) 0.8272(2) 0.8162(3) 0.105(2) Uani 1 1 d .
H103 H 0.954352 0.860988 0.800881 0.126 Uiso 1 1 calc R
C104 C 0.8783(5) 0.8410(4) 0.8570(3) 0.164(4) Uani 1 1 d .
H10G H 0.848394 0.862946 0.833107 0.245 Uiso 1 1 calc GR
H10H H 0.892793 0.861128 0.893579 0.245 Uiso 1 1 calc GR
H10I H 0.858168 0.807556 0.870036 0.245 Uiso 1 1 calc GR
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
C8 K1 C9 27.97(8) . .
C8 K1 C10 45.18(8) . .
C8 K1 C11 45.38(8) . .
C8 K1 C12 28.19(9) . .
C8 K1 C34 155.25(10) . .
C8 K1 C35 138.63(9) . .
C8 K1 C36 137.58(9) . .
C8 K1 C37 152.66(10) . .
C8 K1 C38 175.77(9) . .
C9 K1 C10 27.26(8) . .
C9 K1 C11 44.74(9) . .
C9 K1 C35 136.99(10) . .
C9 K1 C36 155.08(9) . .
C9 K1 C37 177.60(9) . .
C11 K1 C10 26.45(10) . .
C11 K1 C36 153.73(11) . .
C12 K1 C9 45.84(9) . .
C12 K1 C10 44.87(9) . .
C12 K1 C11 27.55(10) . .
C12 K1 C34 175.05(9) . .
C12 K1 C35 156.77(10) . .
C12 K1 C36 136.99(10) . .
C12 K1 C37 133.28(10) . .
C34 K1 C9 134.82(10) . .
C34 K1 C10 132.60(10) . .
C34 K1 C11 147.94(10) . .
C34 K1 C35 27.66(9) . .
C34 K1 C36 45.32(9) . .
C34 K1 C37 45.79(9) . .
C35 K1 C10 152.35(11) . .
C35 K1 C11 175.54(10) . .
C35 K1 C36 27.01(10) . .
C36 K1 C10 177.22(9) . .
C37 K1 C10 150.35(9) . .
C37 K1 C11 133.19(10) . .
C37 K1 C35 44.95(9) . .
C37 K1 C36 27.32(9) . .
C38 K1 C9 151.27(9) . .
C38 K1 C10 131.84(9) . .
C38 K1 C11 130.44(9) . .
C38 K1 C12 148.02(10) . .
C38 K1 C34 28.27(9) . .
C38 K1 C35 45.58(9) . .
C38 K1 C36 45.38(8) . .
C38 K1 C37 27.75(9) . .
C34 K2 C35 26.77(8) . .
C34 K2 C60 164.09(9) . .
C34 K2 C61 139.82(9) . .
C35 K2 C60 149.25(8) . .
C35 K2 C61 125.33(8) . .
C36 K2 C34 44.02(9) . .
C36 K2 C35 26.56(10) . .
C36 K2 C60 143.63(8) . .
C36 K2 C61 131.89(8) . .
C37 K2 C34 44.38(9) . .
C37 K2 C35 44.12(10) . .
C37 K2 C36 26.99(9) . .
C37 K2 C38 27.03(9) . .
C37 K2 C60 150.83(9) . .
C37 K2 C61 155.93(9) . .
C38 K2 C34 27.04(9) . .
C38 K2 C35 44.14(8) . .
C38 K2 C36 44.21(8) . .
C38 K2 C60 166.31(8) . .
C38 K2 C61 166.84(8) . .
C61 K2 C60 25.90(7) . .
C62 K2 C34 128.84(8) . .
C62 K2 C35 105.80(8) . .
C62 K2 C36 106.03(8) . .
C62 K2 C37 129.56(9) . .
C62 K2 C38 148.89(8) . .
C62 K2 C60 43.60(8) . .
C62 K2 C61 26.49(8) . .
C62 K2 C64 44.80(8) . .
C63 K2 C34 138.85(9) . .
C63 K2 C35 112.09(9) . .
C63 K2 C36 99.59(8) . .
C63 K2 C37 114.31(9) . .
C63 K2 C38 141.05(9) . .
C63 K2 C60 44.04(8) . .
C63 K2 C61 44.12(8) . .
C63 K2 C62 27.66(8) . .
C63 K2 C64 27.39(8) . .
C64 K2 C34 164.32(9) . .
C64 K2 C35 138.52(9) . .
C64 K2 C36 120.54(9) . .
C64 K2 C37 124.59(9) . .
C64 K2 C38 148.41(9) . .
C64 K2 C60 26.60(8) . .
C64 K2 C61 43.67(7) . .
C60 K3 C61 26.51(8) . .
C60 K3 C62 43.74(8) . .
C60 K3 C86 148.71(8) . .
C60 K3 C89 151.85(8) . .
C60 K3 C90 174.30(8) . .
C61 K3 C89 147.14(8) . .
C61 K3 C90 159.08(8) . .
C62 K3 C61 26.43(8) . .
C62 K3 C89 152.59(8) . .
C62 K3 C90 141.33(8) . .
C63 K3 C60 44.19(8) . .
C63 K3 C61 43.87(8) . .
C63 K3 C62 26.81(8) . .
C63 K3 C86 125.11(8) . .
C63 K3 C88 159.22(8) . .
C63 K3 C89 163.96(8) . .
C63 K3 C90 137.99(8) . .
C64 K3 C60 27.11(8) . .
C64 K3 C61 44.00(7) . .
C64 K3 C62 44.05(8) . .
C64 K3 C63 26.93(8) . .
C64 K3 C86 126.80(8) . .
C64 K3 C88 137.23(8) . .
C64 K3 C89 163.34(8) . .
C64 K3 C90 151.21(8) . .
C86 K3 C61 168.97(8) . .
C86 K3 C62 144.42(8) . .
C86 K3 C89 43.55(7) . .
C86 K3 C90 26.56(7) . .
C87 K3 C60 130.46(8) . .
C87 K3 C61 156.14(8) . .
C87 K3 C62 160.54(8) . .
C87 K3 C63 133.78(8) . .
C87 K3 C64 120.44(8) . .
C87 K3 C86 26.82(8) . .
C87 K3 C88 27.18(8) . .
C87 K3 C89 43.84(8) . .
C87 K3 C90 43.84(8) . .
C88 K3 C60 131.79(8) . .
C88 K3 C61 145.48(8) . .
C88 K3 C62 171.16(8) . .
C88 K3 C86 44.17(8) . .
C88 K3 C89 26.52(8) . .
C88 K3 C90 43.72(8) . .
C90 K3 C89 26.27(8) . .
C5 K4 C16 139.96(10) 1_655 1_655
C8 K4 C5 57.19(8) 1_655 1_655
C8 K4 C12 26.62(8) 1_655 1_655
C8 K4 C16 87.53(11) 1_655 1_655
C8 K4 C86 163.94(8) 1_655 .
C8 K4 C90 138.47(8) 1_655 .
C9 K4 C5 70.52(8) 1_655 1_655
C9 K4 C8 26.79(8) 1_655 1_655
C9 K4 C11 43.71(9) 1_655 1_655
C9 K4 C12 43.82(9) 1_655 1_655
C9 K4 C16 86.29(13) 1_655 1_655
C9 K4 C86 146.94(8) 1_655 .
C9 K4 C89 103.58(8) 1_655 .
C9 K4 C90 123.98(8) 1_655 .
C10 K4 C5 96.58(8) 1_655 1_655
C10 K4 C8 43.71(8) 1_655 1_655
C10 K4 C9 26.75(8) 1_655 1_655
C10 K4 C11 26.13(10) 1_655 1_655
C10 K4 C12 43.39(9) 1_655 1_655
C10 K4 C16 61.25(14) 1_655 1_655
C10 K4 C86 141.72(8) 1_655 .
C10 K4 C89 105.91(9) 1_655 .
C10 K4 C90 131.79(9) 1_655 .
C11 K4 C5 100.54(8) 1_655 1_655
C11 K4 C8 43.76(8) 1_655 1_655
C11 K4 C12 26.63(9) 1_655 1_655
C11 K4 C16 44.85(12) 1_655 1_655
C11 K4 C86 150.39(8) 1_655 .
C11 K4 C90 155.77(10) 1_655 .
C12 K4 C5 77.22(8) 1_655 1_655
C12 K4 C16 63.76(11) 1_655 1_655
C12 K4 C86 168.47(8) 1_655 .
C12 K4 C90 165.08(8) 1_655 .
C86 K4 C5 108.94(8) . 1_655
C86 K4 C16 108.14(11) . 1_655
C86 K4 C90 26.03(7) . .
C87 K4 C5 133.51(8) . 1_655
C87 K4 C8 160.73(8) . 1_655
C87 K4 C9 134.41(8) . 1_655
C87 K4 C10 118.00(8) . 1_655
C87 K4 C11 124.41(9) . 1_655
C87 K4 C12 149.25(9) . 1_655
C87 K4 C16 85.99(11) . 1_655
C87 K4 C86 26.40(8) . .
C87 K4 C89 44.27(8) . .
C87 K4 C90 43.41(7) . .
C88 K4 C5 126.13(8) . 1_655
C88 K4 C8 134.99(8) . 1_655
C88 K4 C9 108.23(8) . 1_655
C88 K4 C10 97.97(8) . 1_655
C88 K4 C11 114.42(9) . 1_655
C88 K4 C12 140.13(9) . 1_655
C88 K4 C16 91.53(11) . 1_655
C88 K4 C86 43.90(8) . .
C88 K4 C87 27.42(8) . .
C88 K4 C89 26.99(8) . .
C88 K4 C90 43.64(8) . .
C89 K4 C5 99.23(8) . 1_655
C89 K4 C8 126.10(8) . 1_655
C89 K4 C11 129.68(10) . 1_655
C89 K4 C12 146.89(9) . 1_655
C89 K4 C16 118.14(11) . 1_655
C89 K4 C86 43.36(7) . .
C89 K4 C90 26.21(8) . .
C90 K4 C5 90.60(8) . 1_655
C90 K4 C16 129.31(10) . 1_655
C1 P1 C22 103.25(15) . .
C1 P1 C25 101.24(15) . .
C22 P1 C25 101.92(16) . .
C27 P2 C48 101.43(18) . .
C51 P2 C27 103.3(2) . .
C51 P2 C48 102.5(2) . .
C53 P3 C74 100.73(17) . .
C53 P3 C77 103.91(18) . .
C77 P3 C74 103.93(19) . .
C79 P4 C100 101.08(19) . .
C79 P4 C103 103.0(3) . .
C100 P4 C103 102.2(2) . .
C2 C1 P1 121.4(2) . .
C2 C1 C6 118.1(3) . .
C6 C1 P1 120.4(2) . .
C1 C2 H2 119.0 . .
C3 C2 C1 122.1(3) . .
C3 C2 H2 119.0 . .
C2 C3 H3 120.1 . .
C2 C3 C4 119.8(3) . .
C4 C3 H3 120.1 . .
C3 C4 H4 120.4 . .
C5 C4 C3 119.2(3) . .
C5 C4 H4 120.4 . .
K4 C5 H5 56.1 1_455 .
C4 C5 K4 108.1(2) . 1_455
C4 C5 H5 118.9 . .
C4 C5 C6 122.1(3) . .
C6 C5 K4 103.25(19) . 1_455
C6 C5 H5 118.9 . .
C1 C6 C7 123.1(3) . .
C5 C6 C1 118.6(3) . .
C5 C6 C7 118.2(3) . .
C6 C7 H7A 108.2 . .
C6 C7 H7B 108.2 . .
H7A C7 H7B 107.4 . .
C8 C7 C6 116.3(2) . .
C8 C7 H7A 108.2 . .
C8 C7 H7B 108.2 . .
K1 C8 K4 135.79(10) . 1_455
C7 C8 K1 105.74(17) . .
C7 C8 K4 118.47(17) . 1_455
C9 C8 K1 78.55(16) . .
C9 C8 K4 76.01(16) . 1_455
C9 C8 C7 126.4(3) . .
C12 C8 K1 76.72(18) . .
C12 C8 K4 77.51(17) . 1_455
C12 C8 C7 125.4(3) . .
C12 C8 C9 107.9(3) . .
K1 C9 K4 133.53(11) . 1_455
C8 C9 K1 73.48(16) . .
C8 C9 K4 77.19(16) . 1_455
C8 C9 C19 126.3(3) . .
C10 C9 K1 78.71(16) . .
C10 C9 K4 76.53(17) . 1_455
C10 C9 C8 107.2(3) . .
C10 C9 C19 126.5(3) . .
C19 C9 K1 115.1(2) . .
C19 C9 K4 111.3(2) . 1_455
K1 C10 K4 131.09(11) . 1_455
C9 C10 K1 74.03(16) . .
C9 C10 K4 76.72(16) . 1_455
C9 C10 C13 125.6(3) . .
C11 C10 K1 76.43(19) . .
C11 C10 K4 77.3(2) . 1_455
C11 C10 C9 109.1(3) . .
C11 C10 C13 125.1(3) . .
C13 C10 K1 111.8(2) . .
C13 C10 K4 117.11(19) . 1_455
K1 C11 K4 131.07(11) . 1_455
C10 C11 K1 77.1(2) . .
C10 C11 K4 76.57(18) . 1_455
C10 C11 C12 108.5(3) . .
C10 C11 C15 126.0(4) . .
C12 C11 K1 72.5(2) . .
C12 C11 K4 77.83(19) . 1_455
C12 C11 C15 125.5(4) . .
C15 C11 K1 118.5(3) . .
C15 C11 K4 110.4(3) . 1_455
K1 C12 K4 133.88(12) . 1_455
C8 C12 K1 75.09(18) . .
C8 C12 K4 75.87(16) . 1_455
C8 C12 C17 126.2(3) . .
C11 C12 K1 79.9(2) . .
C11 C12 K4 75.54(18) . 1_455
C11 C12 C8 107.4(3) . .
C11 C12 C17 126.2(3) . .
C17 C12 K1 107.2(2) . .
C17 C12 K4 118.8(2) . 1_455
C10 C13 H13A 109.1 . .
C10 C13 H13B 109.1 . .
C10 C13 C14 112.5(3) . .
H13A C13 H13B 107.8 . .
C14 C13 H13A 109.1 . .
C14 C13 H13B 109.1 . .
C13 C14 H14A 109.5 . .
C13 C14 H14B 109.5 . .
C13 C14 H14C 109.5 . .
H14A C14 H14B 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
C11 C15 H15A 109.0 . .
C11 C15 H15B 109.0 . .
C11 C15 C16 112.9(4) . .
H15A C15 H15B 107.8 . .
C16 C15 H15A 109.0 . .
C16 C15 H15B 109.0 . .
K4 C16 H16A 54.1 1_455 .
K4 C16 H16B 68.7 1_455 .
K4 C16 H16C 157.7 1_455 .
C15 C16 K4 91.5(3) . 1_455
C15 C16 H16A 109.5 . .
C15 C16 H16B 109.5 . .
C15 C16 H16C 109.5 . .
H16A C16 H16B 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
C12 C17 H17A 108.8 . .
C12 C17 H17B 108.8 . .
C12 C17 C18 113.8(4) . .
H17A C17 H17B 107.7 . .
C18 C17 H17A 108.8 . .
C18 C17 H17B 108.8 . .
C17 C18 H18A 109.5 . .
C17 C18 H18B 109.5 . .
C17 C18 H18C 109.5 . .
H18A C18 H18B 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
C9 C19 H19A 108.3 . .
C9 C19 H19B 108.3 . .
H19A C19 H19B 107.4 . .
C20 C19 C9 115.9(4) . .
C20 C19 H19A 108.3 . .
C20 C19 H19B 108.3 . .
C19 C20 H20A 109.5 . .
C19 C20 H20B 109.5 . .
C19 C20 H20C 109.5 . .
H20A C20 H20B 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
H21A C21 H21B 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
C22 C21 H21A 109.5 . .
C22 C21 H21B 109.5 . .
C22 C21 H21C 109.5 . .
P1 C22 H22 109.4 . .
C21 C22 P1 109.9(3) . .
C21 C22 H22 109.4 . .
C21 C22 C23 110.2(3) . .
C23 C22 P1 108.5(3) . .
C23 C22 H22 109.4 . .
C22 C23 H23A 109.5 . .
C22 C23 H23B 109.5 . .
C22 C23 H23C 109.5 . .
H23A C23 H23B 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
H24A C24 H24B 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
C25 C24 H24A 109.5 . .
C25 C24 H24B 109.5 . .
C25 C24 H24C 109.5 . .
P1 C25 H25 106.4 . .
C24 C25 P1 116.6(3) . .
C24 C25 H25 106.4 . .
C24 C25 C26 110.4(3) . .
C26 C25 P1 110.0(2) . .
C26 C25 H25 106.4 . .
C25 C26 H26A 109.5 . .
C25 C26 H26B 109.5 . .
C25 C26 H26C 109.5 . .
H26A C26 H26B 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
C28 C27 P2 121.7(3) . .
C28 C27 C32 119.0(3) . .
C32 C27 P2 119.3(3) . .
C27 C28 H28 118.8 . .
C29 C28 C27 122.4(4) . .
C29 C28 H28 118.8 . .
C28 C29 H29 120.7 . .
C28 C29 C30 118.6(4) . .
C30 C29 H29 120.7 . .
C29 C30 H30 119.8 . .
C31 C30 C29 120.4(4) . .
C31 C30 H30 119.8 . .
C30 C31 H31 118.8 . .
C30 C31 C32 122.5(4) . .
C32 C31 H31 118.8 . .
C27 C32 C31 117.1(4) . .
C27 C32 C33 124.3(3) . .
C31 C32 C33 118.6(3) . .
C32 C33 H33A 108.3 . .
C32 C33 H33B 108.3 . .
H33A C33 H33B 107.4 . .
C34 C33 C32 116.1(3) . .
C34 C33 H33A 108.3 . .
C34 C33 H33B 108.3 . .
K1 C34 K2 133.30(13) . .
C33 C34 K1 110.9(2) . .
C33 C34 K2 115.5(2) . .
C35 C34 K1 79.3(2) . .
C35 C34 K2 76.92(18) . .
C35 C34 C33 127.3(3) . .
C35 C34 C38 107.3(3) . .
C38 C34 K1 74.83(19) . .
C38 C34 K2 74.81(16) . .
C38 C34 C33 125.4(3) . .
K1 C35 K2 129.65(12) . .
C34 C35 K1 73.1(2) . .
C34 C35 K2 76.31(18) . .
C34 C35 C43 126.0(4) . .
C36 C35 K1 77.0(2) . .
C36 C35 K2 75.98(18) . .
C36 C35 C34 108.4(3) . .
C36 C35 C43 125.6(3) . .
C43 C35 K1 115.0(3) . .
C43 C35 K2 115.3(3) . .
K1 C36 K2 129.87(11) . .
C35 C36 K1 75.97(19) . .
C35 C36 K2 77.5(2) . .
C35 C36 C37 108.1(3) . .
C35 C36 C39 126.1(3) . .
C37 C36 K1 74.32(16) . .
C37 C36 K2 74.70(17) . .
C37 C36 C39 125.8(4) . .
C39 C36 K1 114.4(2) . .
C39 C36 K2 115.6(2) . .
K1 C37 K2 134.01(12) . .
C36 C37 K1 78.36(17) . .
C36 C37 K2 78.31(18) . .
C36 C37 C41 126.4(3) . .
C38 C37 K1 73.45(16) . .
C38 C37 K2 77.04(17) . .
C38 C37 C36 108.1(3) . .
C38 C37 C41 125.5(3) . .
C41 C37 K1 112.6(2) . .
C41 C37 K2 113.2(2) . .
K1 C38 K2 136.51(11) . .
C34 C38 K1 76.90(18) . .
C34 C38 K2 78.15(17) . .
C34 C38 C45 125.7(3) . .
C37 C38 K1 78.80(17) . .
C37 C38 K2 75.94(17) . .
C37 C38 C34 108.1(3) . .
C37 C38 C45 126.2(3) . .
C45 C38 K1 110.77(19) . .
C45 C38 K2 112.71(19) . .
C36 C39 H39A 108.5 . .
C36 C39 H39B 108.5 . .
C36 C39 C40 114.9(3) . .
H39A C39 H39B 107.5 . .
C40 C39 H39A 108.5 . .
C40 C39 H39B 108.5 . .
C39 C40 H40A 109.5 . .
C39 C40 H40B 109.5 . .
C39 C40 H40C 109.5 . .
H40A C40 H40B 109.5 . .
H40A C40 H40C 109.5 . .
H40B C40 H40C 109.5 . .
C37 C41 H41A 108.5 . .
C37 C41 H41B 108.5 . .
C37 C41 C42 115.0(3) . .
H41A C41 H41B 107.5 . .
C42 C41 H41A 108.5 . .
C42 C41 H41B 108.5 . .
C41 C42 H42A 109.5 . .
C41 C42 H42B 109.5 . .
C41 C42 H42C 109.5 . .
H42A C42 H42B 109.5 . .
H42A C42 H42C 109.5 . .
H42B C42 H42C 109.5 . .
C35 C43 H43A 108.5 . .
C35 C43 H43B 108.5 . .
C35 C43 C44 115.2(5) . .
H43A C43 H43B 107.5 . .
C44 C43 H43A 108.5 . .
C44 C43 H43B 108.5 . .
C43 C44 H44A 109.5 . .
C43 C44 H44B 109.5 . .
C43 C44 H44C 109.5 . .
H44A C44 H44B 109.5 . .
H44A C44 H44C 109.5 . .
H44B C44 H44C 109.5 . .
C38 C45 H45A 108.9 . .
C38 C45 H45B 108.9 . .
C38 C45 C46 113.4(3) . .
H45A C45 H45B 107.7 . .
C46 C45 H45A 108.9 . .
C46 C45 H45B 108.9 . .
C45 C46 H46A 109.5 . .
C45 C46 H46B 109.5 . .
C45 C46 H46C 109.5 . .
H46A C46 H46B 109.5 . .
H46A C46 H46C 109.5 . .
H46B C46 H46C 109.5 . .
H47A C47 H47B 109.5 . .
H47A C47 H47C 109.5 . .
H47B C47 H47C 109.5 . .
C48 C47 H47A 109.5 . .
C48 C47 H47B 109.5 . .
C48 C47 H47C 109.5 . .
P2 C48 H48 106.1 . .
C47 C48 P2 111.2(3) . .
C47 C48 H48 106.1 . .
C47 C48 C49 111.4(5) . .
C49 C48 P2 115.1(4) . .
C49 C48 H48 106.1 . .
C48 C49 H49A 109.5 . .
C48 C49 H49B 109.5 . .
C48 C49 H49C 109.5 . .
H49A C49 H49B 109.5 . .
H49A C49 H49C 109.5 . .
H49B C49 H49C 109.5 . .
H50A C50 H50B 109.5 . .
H50A C50 H50C 109.5 . .
H50B C50 H50C 109.5 . .
C51 C50 H50A 109.5 . .
C51 C50 H50B 109.5 . .
C51 C50 H50C 109.5 . .
P2 C51 H51 109.6 . .
C50 C51 P2 107.9(4) . .
C50 C51 H51 109.6 . .
C52 C51 P2 110.0(3) . .
C52 C51 C50 110.2(5) . .
C52 C51 H51 109.6 . .
C51 C52 H52A 109.5 . .
C51 C52 H52B 109.5 . .
C51 C52 H52C 109.5 . .
H52A C52 H52B 109.5 . .
H52A C52 H52C 109.5 . .
H52B C52 H52C 109.5 . .
C54 C53 P3 122.4(3) . .
C54 C53 C58 118.7(3) . .
C58 C53 P3 118.9(2) . .
C53 C54 H54 119.1 . .
C55 C54 C53 121.9(4) . .
C55 C54 H54 119.1 . .
C54 C55 H55 120.2 . .
C56 C55 C54 119.6(3) . .
C56 C55 H55 120.2 . .
C55 C56 H56 119.8 . .
C55 C56 C57 120.4(3) . .
C57 C56 H56 119.8 . .
C56 C57 H57 119.6 . .
C56 C57 C58 120.7(4) . .
C58 C57 H57 119.6 . .
C53 C58 C59 122.9(3) . .
C57 C58 C53 118.7(3) . .
C57 C58 C59 118.4(3) . .
C58 C59 H59A 108.3 . .
C58 C59 H59B 108.3 . .
H59A C59 H59B 107.4 . .
C60 C59 C58 115.9(3) . .
C60 C59 H59A 108.3 . .
C60 C59 H59B 108.3 . .
K3 C60 K2 129.42(10) . .
C59 C60 K2 120.96(19) . .
C59 C60 K3 109.32(18) . .
C61 C60 K2 76.94(16) . .
C61 C60 K3 78.60(16) . .
C61 C60 C59 125.6(3) . .
C61 C60 C64 108.1(2) . .
C64 C60 K2 71.41(15) . .
C64 C60 K3 75.27(16) . .
C64 C60 C59 126.1(3) . .
K3 C61 K2 127.74(10) . .
C60 C61 K2 77.16(15) . .
C60 C61 K3 74.89(16) . .
C60 C61 C62 108.2(3) . .
C60 C61 C69 125.8(3) . .
C62 C61 K2 71.42(15) . .
C62 C61 K3 76.73(16) . .
C62 C61 C69 125.9(3) . .
C69 C61 K2 119.70(18) . .
C69 C61 K3 112.50(18) . .
K2 C62 K3 133.24(10) . .
C61 C62 K2 82.09(16) . .
C61 C62 K3 76.84(16) . .
C61 C62 C63 107.7(2) . .
C61 C62 C65 126.4(3) . .
C63 C62 K2 73.26(15) . .
C63 C62 K3 74.19(16) . .
C63 C62 C65 125.7(3) . .
C65 C62 K2 106.8(2) . .
C65 C62 K3 119.4(2) . .
K2 C63 K3 139.67(11) . .
C62 C63 K2 79.08(16) . .
C62 C63 K3 78.99(16) . .
C62 C63 C67 126.2(3) . .
C64 C63 K2 79.37(16) . .
C64 C63 K3 75.97(16) . .
C64 C63 C62 108.2(3) . .
C64 C63 C67 125.6(3) . .
C67 C63 K2 108.18(18) . .
C67 C63 K3 112.10(18) . .
K2 C64 K3 136.53(10) . .
C60 C64 K2 81.99(16) . .
C60 C64 K3 77.62(16) . .
C60 C64 C71 127.0(3) . .
C63 C64 K2 73.25(15) . .
C63 C64 K3 77.10(15) . .
C63 C64 C60 107.8(2) . .
C63 C64 C71 125.1(3) . .
C71 C64 K2 108.32(18) . .
C71 C64 K3 114.66(19) . .
C62 C65 H65A 108.3 . .
C62 C65 H65B 108.3 . .
H65A C65 H65B 107.4 . .
C66 C65 C62 115.7(3) . .
C66 C65 H65A 108.3 . .
C66 C65 H65B 108.3 . .
C65 C66 H66A 109.5 . .
C65 C66 H66B 109.5 . .
C65 C66 H66C 109.5 . .
H66A C66 H66B 109.5 . .
H66A C66 H66C 109.5 . .
H66B C66 H66C 109.5 . .
C63 C67 H67A 108.8 . .
C63 C67 H67B 108.8 . .
C63 C67 C68 114.0(3) . .
H67A C67 H67B 107.7 . .
C68 C67 H67A 108.8 . .
C68 C67 H67B 108.8 . .
C67 C68 H68A 109.5 . .
C67 C68 H68B 109.5 . .
C67 C68 H68C 109.5 . .
H68A C68 H68B 109.5 . .
H68A C68 H68C 109.5 . .
H68B C68 H68C 109.5 . .
C61 C69 H69A 108.7 . .
C61 C69 H69B 108.7 . .
C61 C69 C70 114.3(3) . .
H69A C69 H69B 107.6 . .
C70 C69 H69A 108.7 . .
C70 C69 H69B 108.7 . .
C69 C70 H70A 109.5 . .
C69 C70 H70B 109.5 . .
C69 C70 H70C 109.5 . .
H70A C70 H70B 109.5 . .
H70A C70 H70C 109.5 . .
H70B C70 H70C 109.5 . .
C64 C71 H71A 108.7 . .
C64 C71 H71B 108.7 . .
C64 C71 C72 114.1(3) . .
H71A C71 H71B 107.6 . .
C72 C71 H71A 108.7 . .
C72 C71 H71B 108.7 . .
C71 C72 H72A 109.5 . .
C71 C72 H72B 109.5 . .
C71 C72 H72C 109.5 . .
H72A C72 H72B 109.5 . .
H72A C72 H72C 109.5 . .
H72B C72 H72C 109.5 . .
H73A C73 H73B 109.5 . .
H73A C73 H73C 109.5 . .
H73B C73 H73C 109.5 . .
C74 C73 H73A 109.5 . .
C74 C73 H73B 109.5 . .
C74 C73 H73C 109.5 . .
P3 C74 H74 106.4 . .
C73 C74 P3 109.4(3) . .
C73 C74 H74 106.4 . .
C73 C74 C75 111.4(4) . .
C75 C74 P3 116.1(3) . .
C75 C74 H74 106.4 . .
C74 C75 H75A 109.5 . .
C74 C75 H75B 109.5 . .
C74 C75 H75C 109.5 . .
H75A C75 H75B 109.5 . .
H75A C75 H75C 109.5 . .
H75B C75 H75C 109.5 . .
H76A C76 H76B 109.5 . .
H76A C76 H76C 109.5 . .
H76B C76 H76C 109.5 . .
C77 C76 H76A 109.5 . .
C77 C76 H76B 109.5 . .
C77 C76 H76C 109.5 . .
P3 C77 H77 109.1 . .
C76 C77 P3 109.2(3) . .
C76 C77 H77 109.1 . .
C78 C77 P3 108.3(3) . .
C78 C77 C76 111.9(4) . .
C78 C77 H77 109.1 . .
C77 C78 H78A 109.5 . .
C77 C78 H78B 109.5 . .
C77 C78 H78C 109.5 . .
H78A C78 H78B 109.5 . .
H78A C78 H78C 109.5 . .
H78B C78 H78C 109.5 . .
C80 C79 P4 123.8(4) . .
C84 C79 P4 119.1(3) . .
C84 C79 C80 117.1(4) . .
C79 C80 H80 118.8 . .
C81 C80 C79 122.4(5) . .
C81 C80 H80 118.8 . .
C80 C81 H81 119.7 . .
C82 C81 C80 120.6(4) . .
C82 C81 H81 119.7 . .
C81 C82 H82 120.5 . .
C81 C82 C83 119.0(5) . .
C83 C82 H82 120.5 . .
C82 C83 H83 119.2 . .
C82 C83 C84 121.7(4) . .
C84 C83 H83 119.2 . .
C79 C84 C85 123.3(3) . .
C83 C84 C79 119.1(3) . .
C83 C84 C85 117.6(3) . .
C84 C85 H85A 108.8 . .
C84 C85 H85B 108.8 . .
H85A C85 H85B 107.7 . .
C86 C85 C84 113.7(2) . .
C86 C85 H85A 108.8 . .
C86 C85 H85B 108.8 . .
K3 C86 K4 131.58(9) . .
C85 C86 K3 112.89(17) . .
C85 C86 K4 115.07(17) . .
C87 C86 K3 75.03(16) . .
C87 C86 K4 72.18(15) . .
C87 C86 C85 125.9(3) . .
C87 C86 C90 108.3(3) . .
C90 C86 K3 79.22(16) . .
C90 C86 K4 78.41(16) . .
C90 C86 C85 125.8(3) . .
K3 C87 K4 138.66(10) . .
C86 C87 K3 78.14(16) . .
C86 C87 K4 81.42(16) . .
C86 C87 C88 108.1(2) . .
C86 C87 C93 125.4(3) . .
C88 C87 K3 77.50(16) . .
C88 C87 K4 75.31(16) . .
C88 C87 C93 126.5(3) . .
C93 C87 K3 111.61(19) . .
C93 C87 K4 109.54(19) . .
K4 C88 K3 138.52(11) . .
C87 C88 K3 75.32(16) . .
C87 C88 K4 77.27(16) . .
C87 C88 C91 126.1(3) . .
C89 C88 K3 79.82(16) . .
C89 C88 K4 79.59(16) . .
C89 C88 C87 107.7(3) . .
C89 C88 C91 126.2(3) . .
C91 C88 K3 112.19(19) . .
C91 C88 K4 109.06(19) . .
K4 C89 K3 131.44(10) . .
C88 C89 K3 73.66(15) . .
C88 C89 K4 73.42(16) . .
C88 C89 C90 108.2(2) . .
C88 C89 C95 125.2(3) . .
C90 C89 K3 76.75(16) . .
C90 C89 K4 80.82(17) . .
C90 C89 C95 126.6(3) . .
C95 C89 K3 115.67(19) . .
C95 C89 K4 112.34(19) . .
K3 C90 K4 127.68(10) . .
C86 C90 K3 74.21(15) . .
C86 C90 K4 75.56(16) . .
C86 C90 C97 126.9(3) . .
C89 C90 K3 76.99(16) . .
C89 C90 K4 72.97(16) . .
C89 C90 C86 107.7(3) . .
C89 C90 C97 125.3(3) . .
C97 C90 K3 113.18(18) . .
C97 C90 K4 119.13(18) . .
C88 C91 H91A 108.6 . .
C88 C91 H91B 108.6 . .
C88 C91 C92 114.8(3) . .
H91A C91 H91B 107.5 . .
C92 C91 H91A 108.6 . .
C92 C91 H91B 108.6 . .
C91 C92 H92A 109.5 . .
C91 C92 H92B 109.5 . .
C91 C92 H92C 109.5 . .
H92A C92 H92B 109.5 . .
H92A C92 H92C 109.5 . .
H92B C92 H92C 109.5 . .
C87 C93 H93A 108.9 . .
C87 C93 H93B 108.9 . .
C87 C93 C94 113.5(3) . .
H93A C93 H93B 107.7 . .
C94 C93 H93A 108.9 . .
C94 C93 H93B 108.9 . .
C93 C94 H94A 109.5 . .
C93 C94 H94B 109.5 . .
C93 C94 H94C 109.5 . .
H94A C94 H94B 109.5 . .
H94A C94 H94C 109.5 . .
H94B C94 H94C 109.5 . .
C89 C95 H95A 108.4 . .
C89 C95 H95B 108.4 . .
C89 C95 C96 115.4(3) . .
H95A C95 H95B 107.5 . .
C96 C95 H95A 108.4 . .
C96 C95 H95B 108.4 . .
C95 C96 H96A 109.5 . .
C95 C96 H96B 109.5 . .
C95 C96 H96C 109.5 . .
H96A C96 H96B 109.5 . .
H96A C96 H96C 109.5 . .
H96B C96 H96C 109.5 . .
C90 C97 H97A 108.5 . .
C90 C97 H97B 108.5 . .
C90 C97 C98 114.9(3) . .
H97A C97 H97B 107.5 . .
C98 C97 H97A 108.5 . .
C98 C97 H97B 108.5 . .
C97 C98 H98A 109.5 . .
C97 C98 H98B 109.5 . .
C97 C98 H98C 109.5 . .
H98A C98 H98B 109.5 . .
H98A C98 H98C 109.5 . .
H98B C98 H98C 109.5 . .
H99A C99 H99B 109.5 . .
H99A C99 H99C 109.5 . .
H99B C99 H99C 109.5 . .
C100 C99 H99A 109.5 . .
C100 C99 H99B 109.5 . .
C100 C99 H99C 109.5 . .
P4 C100 H100 106.9 . .
C99 C100 P4 109.2(3) . .
C99 C100 H100 106.9 . .
C99 C100 C101 110.6(4) . .
C101 C100 P4 115.7(3) . .
C101 C100 H100 106.9 . .
C100 C101 H10A 109.5 . .
C100 C101 H10B 109.5 . .
C100 C101 H10C 109.5 . .
H10A C101 H10B 109.5 . .
H10A C101 H10C 109.5 . .
H10B C101 H10C 109.5 . .
H10D C102 H10E 109.5 . .
H10D C102 H10F 109.5 . .
H10E C102 H10F 109.5 . .
C103 C102 H10D 109.5 . .
C103 C102 H10E 109.5 . .
C103 C102 H10F 109.5 . .
P4 C103 H103 110.4 . .
C102 C103 P4 108.6(4) . .
C102 C103 H103 110.4 . .
C104 C103 P4 107.1(5) . .
C104 C103 C102 109.8(7) . .
C104 C103 H103 110.4 . .
C103 C104 H10G 109.5 . .
C103 C104 H10H 109.5 . .
C103 C104 H10I 109.5 . .
H10G C104 H10H 109.5 . .
H10G C104 H10I 109.5 . .
H10H C104 H10I 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
K1 C8 2.905(3) .
K1 C9 2.970(3) .
K1 C10 3.030(3) .
K1 C11 3.021(4) .
K1 C12 2.926(4) .
K1 C34 2.934(4) .
K1 C35 3.013(4) .
K1 C36 3.026(3) .
K1 C37 2.975(3) .
K1 C38 2.907(3) .
K2 C34 3.071(3) .
K2 C35 3.079(4) .
K2 C36 3.060(3) .
K2 C37 3.015(3) .
K2 C38 3.029(3) .
K2 C60 3.144(3) .
K2 C61 3.141(3) .
K2 C62 3.006(3) .
K2 C63 2.932(3) .
K2 C64 3.009(3) .
K3 C60 3.047(3) .
K3 C61 3.094(3) .
K3 C62 3.093(3) .
K3 C63 3.032(3) .
K3 C64 3.017(3) .
K3 C86 3.051(3) .
K3 C87 3.012(3) .
K3 C88 3.039(3) .
K3 C89 3.118(3) .
K3 C90 3.115(3) .
K4 C5 3.341(3) 1_655
K4 C8 3.075(3) 1_655
K4 C9 3.060(3) 1_655
K4 C10 3.057(3) 1_655
K4 C11 3.066(3) 1_655
K4 C12 3.095(3) 1_655
K4 C16 3.518(6) 1_655
K4 C86 3.129(3) .
K4 C87 3.012(3) .
K4 C88 2.987(3) .
K4 C89 3.066(3) .
K4 C90 3.165(3) .
P1 C1 1.844(3) .
P1 C22 1.855(4) .
P1 C25 1.868(3) .
P2 C27 1.853(3) .
P2 C48 1.870(5) .
P2 C51 1.846(5) .
P3 C53 1.850(3) .
P3 C74 1.877(4) .
P3 C77 1.854(4) .
P4 C79 1.852(5) .
P4 C100 1.858(4) .
P4 C103 1.858(5) .
C1 C2 1.393(4) .
C1 C6 1.412(4) .
C2 H2 0.9300 .
C2 C3 1.381(5) .
C3 H3 0.9300 .
C3 C4 1.383(6) .
C4 H4 0.9300 .
C4 C5 1.374(5) .
C5 H5 0.9300 .
C5 C6 1.400(4) .
C6 C7 1.514(4) .
C7 H7A 0.9700 .
C7 H7B 0.9700 .
C7 C8 1.511(4) .
C8 C9 1.421(4) .
C8 C12 1.420(4) .
C9 C10 1.415(4) .
C9 C19 1.518(5) .
C10 C11 1.384(5) .
C10 C13 1.524(5) .
C11 C12 1.419(5) .
C11 C15 1.526(5) .
C12 C17 1.504(5) .
C13 H13A 0.9700 .
C13 H13B 0.9700 .
C13 C14 1.534(5) .
C14 H14A 0.9600 .
C14 H14B 0.9600 .
C14 H14C 0.9600 .
C15 H15A 0.9700 .
C15 H15B 0.9700 .
C15 C16 1.529(8) .
C16 H16A 0.9600 .
C16 H16B 0.9600 .
C16 H16C 0.9600 .
C17 H17A 0.9700 .
C17 H17B 0.9700 .
C17 C18 1.505(7) .
C18 H18A 0.9600 .
C18 H18B 0.9600 .
C18 H18C 0.9600 .
C19 H19A 0.9700 .
C19 H19B 0.9700 .
C19 C20 1.494(6) .
C20 H20A 0.9600 .
C20 H20B 0.9600 .
C20 H20C 0.9600 .
C21 H21A 0.9600 .
C21 H21B 0.9600 .
C21 H21C 0.9600 .
C21 C22 1.527(5) .
C22 H22 0.9800 .
C22 C23 1.537(5) .
C23 H23A 0.9600 .
C23 H23B 0.9600 .
C23 H23C 0.9600 .
C24 H24A 0.9600 .
C24 H24B 0.9600 .
C24 H24C 0.9600 .
C24 C25 1.516(5) .
C25 H25 0.9800 .
C25 C26 1.520(5) .
C26 H26A 0.9600 .
C26 H26B 0.9600 .
C26 H26C 0.9600 .
C27 C28 1.403(6) .
C27 C32 1.407(5) .
C28 H28 0.9300 .
C28 C29 1.374(6) .
C29 H29 0.9300 .
C29 C30 1.379(7) .
C30 H30 0.9300 .
C30 C31 1.367(7) .
C31 H31 0.9300 .
C31 C32 1.410(5) .
C32 C33 1.509(6) .
C33 H33A 0.9700 .
C33 H33B 0.9700 .
C33 C34 1.507(5) .
C34 C35 1.424(5) .
C34 C38 1.427(5) .
C35 C36 1.410(5) .
C35 C43 1.510(5) .
C36 C37 1.418(5) .
C36 C39 1.517(5) .
C37 C38 1.412(5) .
C37 C41 1.501(5) .
C38 C45 1.502(4) .
C39 H39A 0.9700 .
C39 H39B 0.9700 .
C39 C40 1.536(6) .
C40 H40A 0.9600 .
C40 H40B 0.9600 .
C40 H40C 0.9600 .
C41 H41A 0.9700 .
C41 H41B 0.9700 .
C41 C42 1.528(6) .
C42 H42A 0.9600 .
C42 H42B 0.9600 .
C42 H42C 0.9600 .
C43 H43A 0.9700 .
C43 H43B 0.9700 .
C43 C44 1.527(8) .
C44 H44A 0.9600 .
C44 H44B 0.9600 .
C44 H44C 0.9600 .
C45 H45A 0.9700 .
C45 H45B 0.9700 .
C45 C46 1.530(5) .
C46 H46A 0.9600 .
C46 H46B 0.9600 .
C46 H46C 0.9600 .
C47 H47A 0.9600 .
C47 H47B 0.9600 .
C47 H47C 0.9600 .
C47 C48 1.526(8) .
C48 H48 0.9800 .
C48 C49 1.536(7) .
C49 H49A 0.9600 .
C49 H49B 0.9600 .
C49 H49C 0.9600 .
C50 H50A 0.9600 .
C50 H50B 0.9600 .
C50 H50C 0.9600 .
C50 C51 1.546(7) .
C51 H51 0.9800 .
C51 C52 1.510(8) .
C52 H52A 0.9600 .
C52 H52B 0.9600 .
C52 H52C 0.9600 .
C53 C54 1.394(5) .
C53 C58 1.408(5) .
C54 H54 0.9300 .
C54 C55 1.372(6) .
C55 H55 0.9300 .
C55 C56 1.365(6) .
C56 H56 0.9300 .
C56 C57 1.393(5) .
C57 H57 0.9300 .
C57 C58 1.394(5) .
C58 C59 1.522(4) .
C59 H59A 0.9700 .
C59 H59B 0.9700 .
C59 C60 1.516(4) .
C60 C61 1.409(4) .
C60 C64 1.421(4) .
C61 C62 1.414(4) .
C61 C69 1.513(4) .
C62 C63 1.421(4) .
C62 C65 1.514(4) .
C63 C64 1.408(4) .
C63 C67 1.510(4) .
C64 C71 1.512(4) .
C65 H65A 0.9700 .
C65 H65B 0.9700 .
C65 C66 1.487(6) .
C66 H66A 0.9600 .
C66 H66B 0.9600 .
C66 H66C 0.9600 .
C67 H67A 0.9700 .
C67 H67B 0.9700 .
C67 C68 1.516(5) .
C68 H68A 0.9600 .
C68 H68B 0.9600 .
C68 H68C 0.9600 .
C69 H69A 0.9700 .
C69 H69B 0.9700 .
C69 C70 1.531(5) .
C70 H70A 0.9600 .
C70 H70B 0.9600 .
C70 H70C 0.9600 .
C71 H71A 0.9700 .
C71 H71B 0.9700 .
C71 C72 1.523(5) .
C72 H72A 0.9600 .
C72 H72B 0.9600 .
C72 H72C 0.9600 .
C73 H73A 0.9600 .
C73 H73B 0.9600 .
C73 H73C 0.9600 .
C73 C74 1.507(6) .
C74 H74 0.9800 .
C74 C75 1.534(6) .
C75 H75A 0.9600 .
C75 H75B 0.9600 .
C75 H75C 0.9600 .
C76 H76A 0.9600 .
C76 H76B 0.9600 .
C76 H76C 0.9600 .
C76 C77 1.535(7) .
C77 H77 0.9800 .
C77 C78 1.518(6) .
C78 H78A 0.9600 .
C78 H78B 0.9600 .
C78 H78C 0.9600 .
C79 C80 1.414(6) .
C79 C84 1.411(5) .
C80 H80 0.9300 .
C80 C81 1.367(8) .
C81 H81 0.9300 .
C81 C82 1.366(8) .
C82 H82 0.9300 .
C82 C83 1.395(6) .
C83 H83 0.9300 .
C83 C84 1.402(5) .
C84 C85 1.522(4) .
C85 H85A 0.9700 .
C85 H85B 0.9700 .
C85 C86 1.517(4) .
C86 C87 1.407(4) .
C86 C90 1.418(4) .
C87 C88 1.422(4) .
C87 C93 1.497(4) .
C88 C89 1.414(4) .
C88 C91 1.509(4) .
C89 C90 1.416(4) .
C89 C95 1.506(4) .
C90 C97 1.501(4) .
C91 H91A 0.9700 .
C91 H91B 0.9700 .
C91 C92 1.520(5) .
C92 H92A 0.9600 .
C92 H92B 0.9600 .
C92 H92C 0.9600 .
C93 H93A 0.9700 .
C93 H93B 0.9700 .
C93 C94 1.499(5) .
C94 H94A 0.9600 .
C94 H94B 0.9600 .
C94 H94C 0.9600 .
C95 H95A 0.9700 .
C95 H95B 0.9700 .
C95 C96 1.509(5) .
C96 H96A 0.9600 .
C96 H96B 0.9600 .
C96 H96C 0.9600 .
C97 H97A 0.9700 .
C97 H97B 0.9700 .
C97 C98 1.521(5) .
C98 H98A 0.9600 .
C98 H98B 0.9600 .
C98 H98C 0.9600 .
C99 H99A 0.9600 .
C99 H99B 0.9600 .
C99 H99C 0.9600 .
C99 C100 1.513(6) .
C100 H100 0.9800 .
C100 C101 1.527(6) .
C101 H10A 0.9600 .
C101 H10B 0.9600 .
C101 H10C 0.9600 .
C102 H10D 0.9600 .
C102 H10E 0.9600 .
C102 H10F 0.9600 .
C102 C103 1.528(8) .
C103 H103 0.9800 .
C103 C104 1.521(12) .
C104 H10G 0.9600 .
C104 H10H 0.9600 .
C104 H10I 0.9600 .
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
_geom_torsion_site_symmetry_4
K1 C8 C9 K4 143.53(8) . 1_455
K1 C8 C9 C10 72.2(2) . .
K1 C8 C9 C19 -109.3(3) . .
K1 C8 C12 K4 -143.77(9) . 1_455
K1 C8 C12 C11 -74.2(2) . .
K1 C8 C12 C17 100.7(3) . .
K1 C9 C10 K4 140.36(9) . 1_455
K1 C9 C10 C11 69.1(2) . .
K1 C9 C10 C13 -105.6(3) . .
K1 C9 C19 C20 17.9(4) . .
K1 C10 C11 K4 138.37(8) . 1_455
K1 C10 C11 C12 66.3(2) . .
K1 C10 C11 C15 -116.0(4) . .
K1 C10 C13 C14 11.7(5) . .
K1 C11 C12 K4 140.59(9) . 1_455
K1 C11 C12 C8 70.8(2) . .
K1 C11 C12 C17 -104.1(3) . .
K1 C11 C15 C16 -176.0(4) . .
K1 C12 C17 C18 -177.9(3) . .
K1 C34 C35 K2 139.52(10) . .
K1 C34 C35 C36 69.6(2) . .
K1 C34 C35 C43 -109.0(4) . .
K1 C34 C38 K2 -144.09(9) . .
K1 C34 C38 C37 -73.4(2) . .
K1 C34 C38 C45 106.3(3) . .
K1 C35 C36 K2 137.09(8) . .
K1 C35 C36 C37 68.0(2) . .
K1 C35 C36 C39 -110.2(3) . .
K1 C35 C43 C44 10.9(6) . .
K1 C36 C37 K2 140.09(10) . .
K1 C36 C37 C38 68.1(2) . .
K1 C36 C37 C41 -109.6(3) . .
K1 C36 C39 C40 6.0(5) . .
K1 C37 C38 K2 144.30(9) . .
K1 C37 C38 C34 72.1(2) . .
K1 C37 C38 C45 -107.6(3) . .
K1 C37 C41 C42 1.6(5) . .
K1 C38 C45 C46 -179.8(3) . .
K2 C34 C35 K1 -139.52(10) . .
K2 C34 C35 C36 -69.9(2) . .
K2 C34 C35 C43 111.5(4) . .
K2 C34 C38 K1 144.09(9) . .
K2 C34 C38 C37 70.7(2) . .
K2 C34 C38 C45 -109.6(3) . .
K2 C35 C36 K1 -137.09(8) . .
K2 C35 C36 C37 -69.1(2) . .
K2 C35 C36 C39 112.7(3) . .
K2 C35 C43 C44 -171.3(4) . .
K2 C36 C37 K1 -140.09(10) . .
K2 C36 C37 C38 -72.0(2) . .
K2 C36 C37 C41 110.4(3) . .
K2 C36 C39 C40 -170.9(4) . .
K2 C37 C38 K1 -144.30(9) . .
K2 C37 C38 C34 -72.2(2) . .
K2 C37 C38 C45 108.1(3) . .
K2 C37 C41 C42 -174.0(3) . .
K2 C38 C45 C46 0.2(4) . .
K2 C60 C61 K3 135.38(7) . .
K2 C60 C61 C62 65.21(19) . .
K2 C60 C61 C69 -117.5(3) . .
K2 C60 C64 K3 -141.37(8) . .
K2 C60 C64 C63 -69.46(19) . .
K2 C60 C64 C71 106.9(3) . .
K2 C61 C62 K3 137.96(8) . .
K2 C61 C62 C63 69.56(19) . .
K2 C61 C62 C65 -105.1(3) . .
K2 C61 C69 C70 -178.5(3) . .
K2 C62 C63 K3 145.95(8) . .
K2 C62 C63 C64 74.85(19) . .
K2 C62 C63 C67 -104.6(3) . .
K2 C62 C65 C66 176.8(3) . .
K2 C63 C64 K3 147.82(8) . .
K2 C63 C64 C60 75.56(19) . .
K2 C63 C64 C71 -100.9(3) . .
K2 C63 C67 C68 171.9(3) . .
K2 C64 C71 C72 0.7(3) . .
K3 C60 C61 K2 -135.38(7) . .
K3 C60 C61 C62 -70.17(19) . .
K3 C60 C61 C69 107.1(3) . .
K3 C60 C64 K2 141.37(8) . .
K3 C60 C64 C63 71.91(19) . .
K3 C60 C64 C71 -111.7(3) . .
K3 C61 C62 K2 -137.96(8) . .
K3 C61 C62 C63 -68.41(19) . .
K3 C61 C62 C65 117.0(3) . .
K3 C61 C69 C70 4.2(4) . .
K3 C62 C63 K2 -145.95(8) . .
K3 C62 C63 C64 -71.10(19) . .
K3 C62 C63 C67 109.4(3) . .
K3 C62 C65 C66 4.5(5) . .
K3 C63 C64 K2 -147.82(8) . .
K3 C63 C64 C60 -72.27(19) . .
K3 C63 C64 C71 111.2(3) . .
K3 C63 C67 C68 -6.1(4) . .
K3 C64 C71 C72 174.0(2) . .
K3 C86 C87 K4 143.86(8) . .
K3 C86 C87 C88 72.5(2) . .
K3 C86 C87 C93 -108.2(3) . .
K3 C86 C90 K4 -136.78(8) . .
K3 C86 C90 C89 -70.35(19) . .
K3 C86 C90 C97 107.4(3) . .
K3 C87 C88 K4 148.56(8) . .
K3 C87 C88 C89 74.0(2) . .
K3 C87 C88 C91 -107.0(3) . .
K3 C87 C93 C94 -10.5(4) . .
K3 C88 C89 K4 143.80(8) . .
K3 C88 C89 C90 69.6(2) . .
K3 C88 C89 C95 -110.2(3) . .
K3 C88 C91 C92 -4.9(4) . .
K3 C89 C90 K4 136.63(8) . .
K3 C89 C90 C86 68.46(19) . .
K3 C89 C90 C97 -109.4(3) . .
K3 C89 C95 C96 -1.6(4) . .
K3 C90 C97 C98 -0.9(4) . .
K4 C5 C6 C1 -122.9(2) 1_455 .
K4 C5 C6 C7 58.8(3) 1_455 .
K4 C8 C9 K1 -143.53(8) 1_455 .
K4 C8 C9 C10 -71.3(2) 1_455 .
K4 C8 C9 C19 107.2(3) 1_455 .
K4 C8 C12 K1 143.77(9) 1_455 .
K4 C8 C12 C11 69.6(2) 1_455 .
K4 C8 C12 C17 -115.6(3) 1_455 .
K4 C9 C10 K1 -140.36(9) 1_455 .
K4 C9 C10 C11 -71.3(2) 1_455 .
K4 C9 C10 C13 114.0(3) 1_455 .
K4 C9 C19 C20 -165.2(3) 1_455 .
K4 C10 C11 K1 -138.37(8) 1_455 .
K4 C10 C11 C12 -72.0(3) 1_455 .
K4 C10 C11 C15 105.7(4) 1_455 .
K4 C10 C13 C14 -170.0(3) 1_455 .
K4 C11 C12 K1 -140.59(9) 1_455 .
K4 C11 C12 C8 -69.8(2) 1_455 .
K4 C11 C12 C17 115.3(3) 1_455 .
K4 C11 C15 C16 6.6(6) 1_455 .
K4 C12 C17 C18 4.9(5) 1_455 .
K4 C86 C87 K3 -143.86(8) . .
K4 C86 C87 C88 -71.39(19) . .
K4 C86 C87 C93 107.9(3) . .
K4 C86 C90 K3 136.78(8) . .
K4 C86 C90 C89 66.4(2) . .
K4 C86 C90 C97 -115.8(3) . .
K4 C87 C88 K3 -148.56(8) . .
K4 C87 C88 C89 -74.54(19) . .
K4 C87 C88 C91 104.5(3) . .
K4 C87 C93 C94 173.5(3) . .
K4 C88 C89 K3 -143.80(8) . .
K4 C88 C89 C90 -74.2(2) . .
K4 C88 C89 C95 106.0(3) . .
K4 C88 C91 C92 170.7(3) . .
K4 C89 C90 K3 -136.63(8) . .
K4 C89 C90 C86 -68.17(19) . .
K4 C89 C90 C97 114.0(3) . .
K4 C89 C95 C96 170.9(3) . .
K4 C90 C97 C98 178.3(3) . .
P1 C1 C2 C3 -179.9(3) . .
P1 C1 C6 C5 -179.1(2) . .
P1 C1 C6 C7 -0.9(4) . .
P2 C27 C28 C29 179.5(3) . .
P2 C27 C32 C31 -178.7(3) . .
P2 C27 C32 C33 0.5(5) . .
P3 C53 C54 C55 -176.6(3) . .
P3 C53 C58 C57 176.3(2) . .
P3 C53 C58 C59 -3.0(4) . .
P4 C79 C80 C81 -176.4(4) . .
P4 C79 C84 C83 174.6(3) . .
P4 C79 C84 C85 -4.6(5) . .
C1 P1 C22 C21 67.7(3) . .
C1 P1 C22 C23 -171.8(3) . .
C1 P1 C25 C24 55.5(3) . .
C1 P1 C25 C26 -71.2(3) . .
C1 C2 C3 C4 -0.8(7) . .
C1 C6 C7 C8 128.0(3) . .
C2 C1 C6 C5 1.2(5) . .
C2 C1 C6 C7 179.4(3) . .
C2 C3 C4 C5 0.8(7) . .
C3 C4 C5 K4 119.6(4) . 1_455
C3 C4 C5 C6 0.3(6) . .
C4 C5 C6 C1 -1.2(5) . .
C4 C5 C6 C7 -179.6(3) . .
C5 C6 C7 C8 -53.8(4) . .
C6 C1 C2 C3 -0.2(6) . .
C6 C7 C8 K1 -167.9(2) . .
C6 C7 C8 K4 11.5(3) . 1_455
C6 C7 C8 C9 104.9(3) . .
C6 C7 C8 C12 -83.2(4) . .
C7 C8 C9 K1 101.2(3) . .
C7 C8 C9 K4 -115.3(3) . 1_455
C7 C8 C9 C10 173.4(3) . .
C7 C8 C9 C19 -8.1(5) . .
C7 C8 C12 K1 -100.0(3) . .
C7 C8 C12 K4 116.2(3) . 1_455
C7 C8 C12 C11 -174.2(3) . .
C7 C8 C12 C17 0.6(5) . .
C8 C9 C10 K1 -68.6(2) . .
C8 C9 C10 K4 71.8(2) . 1_455
C8 C9 C10 C11 0.5(3) . .
C8 C9 C10 C13 -174.2(3) . .
C8 C9 C19 C20 105.3(4) . .
C8 C12 C17 C18 98.2(5) . .
C9 C8 C12 K1 73.1(2) . .
C9 C8 C12 K4 -70.6(2) . 1_455
C9 C8 C12 C11 -1.0(4) . .
C9 C8 C12 C17 173.8(3) . .
C9 C10 C11 K1 -67.5(2) . .
C9 C10 C11 K4 70.9(2) . 1_455
C9 C10 C11 C12 -1.1(4) . .
C9 C10 C11 C15 176.6(4) . .
C9 C10 C13 C14 97.2(5) . .
C10 C9 C19 C20 -76.5(5) . .
C10 C11 C12 K1 -69.4(3) . .
C10 C11 C12 K4 71.2(2) . 1_455
C10 C11 C12 C8 1.4(4) . .
C10 C11 C12 C17 -173.5(3) . .
C10 C11 C15 C16 -81.4(6) . .
C11 C10 C13 C14 -76.7(5) . .
C11 C12 C17 C18 -87.9(5) . .
C11 C15 C16 K4 -5.4(5) . 1_455
C12 C8 C9 K1 -71.9(2) . .
C12 C8 C9 K4 71.7(2) . 1_455
C12 C8 C9 C10 0.4(3) . .
C12 C8 C9 C19 178.8(3) . .
C12 C11 C15 C16 96.0(5) . .
C13 C10 C11 K1 107.3(3) . .
C13 C10 C11 K4 -114.4(3) . 1_455
C13 C10 C11 C12 173.6(3) . .
C13 C10 C11 C15 -8.7(6) . .
C15 C11 C12 K1 112.9(4) . .
C15 C11 C12 K4 -106.5(4) . 1_455
C15 C11 C12 C8 -176.4(4) . .
C15 C11 C12 C17 8.8(6) . .
C19 C9 C10 K1 112.9(3) . .
C19 C9 C10 K4 -106.7(3) . 1_455
C19 C9 C10 C11 -178.0(3) . .
C19 C9 C10 C13 7.3(5) . .
C22 P1 C1 C2 21.5(3) . .
C22 P1 C1 C6 -158.2(3) . .
C22 P1 C25 C24 -50.8(3) . .
C22 P1 C25 C26 -177.5(3) . .
C25 P1 C1 C2 -83.8(3) . .
C25 P1 C1 C6 96.5(3) . .
C25 P1 C22 C21 172.4(3) . .
C25 P1 C22 C23 -67.0(3) . .
C27 P2 C48 C47 -79.8(4) . .
C27 P2 C48 C49 48.1(5) . .
C27 P2 C51 C50 -169.2(4) . .
C27 P2 C51 C52 70.6(3) . .
C27 C28 C29 C30 -0.4(7) . .
C27 C32 C33 C34 127.0(3) . .
C28 C27 C32 C31 1.5(5) . .
C28 C27 C32 C33 -179.4(3) . .
C28 C29 C30 C31 0.7(6) . .
C29 C30 C31 C32 0.2(6) . .
C30 C31 C32 C27 -1.3(5) . .
C30 C31 C32 C33 179.5(3) . .
C31 C32 C33 C34 -53.9(4) . .
C32 C27 C28 C29 -0.7(6) . .
C32 C33 C34 K1 -166.8(2) . .
C32 C33 C34 K2 8.1(4) . .
C32 C33 C34 C35 100.8(4) . .
C32 C33 C34 C38 -80.9(4) . .
C33 C34 C35 K1 108.2(3) . .
C33 C34 C35 K2 -112.2(3) . .
C33 C34 C35 C36 177.8(3) . .
C33 C34 C35 C43 -0.8(6) . .
C33 C34 C38 K1 -105.2(3) . .
C33 C34 C38 K2 110.7(3) . .
C33 C34 C38 C37 -178.5(3) . .
C33 C34 C38 C45 1.2(5) . .
C34 C35 C36 K1 -67.0(2) . .
C34 C35 C36 K2 70.1(2) . .
C34 C35 C36 C37 1.0(4) . .
C34 C35 C36 C39 -177.2(3) . .
C34 C35 C43 C44 97.6(6) . .
C34 C38 C45 C46 91.7(4) . .
C35 C34 C38 K1 73.4(2) . .
C35 C34 C38 K2 -70.7(2) . .
C35 C34 C38 C37 0.0(4) . .
C35 C34 C38 C45 179.7(3) . .
C35 C36 C37 K1 -69.1(2) . .
C35 C36 C37 K2 71.0(2) . .
C35 C36 C37 C38 -1.0(3) . .
C35 C36 C37 C41 -178.7(3) . .
C35 C36 C39 C40 96.1(5) . .
C36 C35 C43 C44 -80.8(6) . .
C36 C37 C38 K1 -71.4(2) . .
C36 C37 C38 K2 72.9(2) . .
C36 C37 C38 C34 0.6(3) . .
C36 C37 C38 C45 -179.1(3) . .
C36 C37 C41 C42 93.6(5) . .
C37 C36 C39 C40 -81.8(5) . .
C37 C38 C45 C46 -88.6(4) . .
C38 C34 C35 K1 -70.2(2) . .
C38 C34 C35 K2 69.3(2) . .
C38 C34 C35 C36 -0.6(4) . .
C38 C34 C35 C43 -179.2(4) . .
C38 C37 C41 C42 -83.7(5) . .
C39 C36 C37 K1 109.1(3) . .
C39 C36 C37 K2 -110.8(3) . .
C39 C36 C37 C38 177.2(3) . .
C39 C36 C37 C41 -0.4(5) . .
C41 C37 C38 K1 106.2(3) . .
C41 C37 C38 K2 -109.5(3) . .
C41 C37 C38 C34 178.3(3) . .
C41 C37 C38 C45 -1.4(5) . .
C43 C35 C36 K1 111.7(4) . .
C43 C35 C36 K2 -111.3(4) . .
C43 C35 C36 C37 179.7(4) . .
C43 C35 C36 C39 1.4(6) . .
C48 P2 C27 C28 -88.7(4) . .
C48 P2 C27 C32 91.4(3) . .
C48 P2 C51 C50 -64.0(4) . .
C48 P2 C51 C52 175.7(3) . .
C51 P2 C27 C28 17.2(4) . .
C51 P2 C27 C32 -162.6(3) . .
C51 P2 C48 C47 173.6(4) . .
C51 P2 C48 C49 -58.5(5) . .
C53 P3 C74 C73 67.9(3) . .
C53 P3 C74 C75 -59.2(4) . .
C53 P3 C77 C76 -66.6(3) . .
C53 P3 C77 C78 171.2(3) . .
C53 C54 C55 C56 -0.5(6) . .
C53 C58 C59 C60 -121.5(3) . .
C54 C53 C58 C57 -2.3(5) . .
C54 C53 C58 C59 178.4(3) . .
C54 C55 C56 C57 -0.8(6) . .
C55 C56 C57 C58 0.4(5) . .
C56 C57 C58 C53 1.2(5) . .
C56 C57 C58 C59 -179.5(3) . .
C57 C58 C59 C60 59.2(4) . .
C58 C53 C54 C55 2.0(5) . .
C58 C59 C60 K2 -30.1(4) . .
C58 C59 C60 K3 144.2(2) . .
C58 C59 C60 C61 -126.1(3) . .
C58 C59 C60 C64 58.7(4) . .
C59 C60 C61 K2 118.9(3) . .
C59 C60 C61 K3 -105.7(3) . .
C59 C60 C61 C62 -175.9(3) . .
C59 C60 C61 C69 1.4(5) . .
C59 C60 C64 K2 -115.2(3) . .
C59 C60 C64 K3 103.4(3) . .
C59 C60 C64 C63 175.3(3) . .
C59 C60 C64 C71 -8.3(5) . .
C60 C61 C62 K2 -69.0(2) . .
C60 C61 C62 K3 68.92(19) . .
C60 C61 C62 C63 0.5(3) . .
C60 C61 C62 C65 -174.1(3) . .
C60 C61 C69 C70 -83.0(4) . .
C60 C64 C71 C72 -93.1(4) . .
C61 C60 C64 K2 68.9(2) . .
C61 C60 C64 K3 -72.50(19) . .
C61 C60 C64 C63 -0.6(3) . .
C61 C60 C64 C71 175.8(3) . .
C61 C62 C63 K2 -75.7(2) . .
C61 C62 C63 K3 70.21(19) . .
C61 C62 C63 C64 -0.9(3) . .
C61 C62 C63 C67 179.6(3) . .
C61 C62 C65 C66 -90.7(5) . .
C62 C61 C69 C70 93.8(4) . .
C62 C63 C64 K2 -74.65(19) . .
C62 C63 C64 K3 73.18(19) . .
C62 C63 C64 C60 0.9(3) . .
C62 C63 C64 C71 -175.6(3) . .
C62 C63 C67 C68 -98.5(4) . .
C63 C62 C65 C66 95.6(4) . .
C63 C64 C71 C72 82.7(4) . .
C64 C60 C61 K2 -65.17(19) . .
C64 C60 C61 K3 70.21(19) . .
C64 C60 C61 C62 0.0(3) . .
C64 C60 C61 C69 177.3(3) . .
C64 C63 C67 C68 82.1(4) . .
C65 C62 C63 K2 98.9(3) . .
C65 C62 C63 K3 -115.1(3) . .
C65 C62 C63 C64 173.8(3) . .
C65 C62 C63 C67 -5.7(5) . .
C67 C63 C64 K2 104.8(3) . .
C67 C63 C64 K3 -107.3(3) . .
C67 C63 C64 C60 -179.6(3) . .
C67 C63 C64 C71 3.9(4) . .
C69 C61 C62 K2 113.7(3) . .
C69 C61 C62 K3 -108.3(3) . .
C69 C61 C62 C63 -176.7(3) . .
C69 C61 C62 C65 8.6(5) . .
C74 P3 C53 C54 78.7(3) . .
C74 P3 C53 C58 -99.9(3) . .
C74 P3 C77 C76 -171.6(3) . .
C74 P3 C77 C78 66.2(4) . .
C77 P3 C53 C54 -28.7(4) . .
C77 P3 C53 C58 152.7(3) . .
C77 P3 C74 C73 175.3(3) . .
C77 P3 C74 C75 48.2(4) . .
C79 P4 C100 C99 72.1(3) . .
C79 P4 C100 C101 -53.5(4) . .
C79 P4 C103 C102 -70.3(7) . .
C79 P4 C103 C104 171.2(5) . .
C79 C80 C81 C82 1.5(8) . .
C79 C84 C85 C86 -119.2(3) . .
C80 C79 C84 C83 -3.5(5) . .
C80 C79 C84 C85 177.4(3) . .
C80 C81 C82 C83 -2.5(8) . .
C81 C82 C83 C84 0.5(7) . .
C82 C83 C84 C79 2.6(6) . .
C82 C83 C84 C85 -178.3(4) . .
C83 C84 C85 C86 61.7(4) . .
C84 C79 C80 C81 1.6(7) . .
C84 C85 C86 K3 163.8(2) . .
C84 C85 C86 K4 -9.4(3) . .
C84 C85 C86 C87 76.1(4) . .
C84 C85 C86 C90 -103.1(3) . .
C85 C86 C87 K3 107.7(3) . .
C85 C86 C87 K4 -108.5(3) . .
C85 C86 C87 C88 -179.9(3) . .
C85 C86 C87 C93 -0.5(5) . .
C85 C86 C90 K3 -110.6(3) . .
C85 C86 C90 K4 112.7(3) . .
C85 C86 C90 C89 179.1(3) . .
C85 C86 C90 C97 -3.1(5) . .
C86 C87 C88 K3 -72.91(19) . .
C86 C87 C88 K4 75.65(19) . .
C86 C87 C88 C89 1.1(3) . .
C86 C87 C88 C91 -179.9(3) . .
C86 C87 C93 C94 80.2(4) . .
C86 C90 C97 C98 -88.2(4) . .
C87 C86 C90 K3 70.15(19) . .
C87 C86 C90 K4 -66.63(19) . .
C87 C86 C90 C89 -0.2(3) . .
C87 C86 C90 C97 177.6(3) . .
C87 C88 C89 K3 -70.88(19) . .
C87 C88 C89 K4 72.9(2) . .
C87 C88 C89 C90 -1.2(3) . .
C87 C88 C89 C95 178.9(3) . .
C87 C88 C91 C92 82.8(4) . .
C88 C87 C93 C94 -100.7(4) . .
C88 C89 C90 K3 -67.56(19) . .
C88 C89 C90 K4 69.06(19) . .
C88 C89 C90 C86 0.9(3) . .
C88 C89 C90 C97 -176.9(3) . .
C88 C89 C95 C96 85.9(4) . .
C89 C88 C91 C92 -98.4(4) . .
C89 C90 C97 C98 89.2(4) . .
C90 C86 C87 K3 -73.02(19) . .
C90 C86 C87 K4 70.84(19) . .
C90 C86 C87 C88 -0.6(3) . .
C90 C86 C87 C93 178.8(3) . .
C90 C89 C95 C96 -93.9(4) . .
C91 C88 C89 K3 110.1(3) . .
C91 C88 C89 K4 -106.1(3) . .
C91 C88 C89 C90 179.8(3) . .
C91 C88 C89 C95 -0.1(5) . .
C93 C87 C88 K3 107.8(3) . .
C93 C87 C88 K4 -103.7(3) . .
C93 C87 C88 C89 -178.2(3) . .
C93 C87 C88 C91 0.8(5) . .
C95 C89 C90 K3 112.3(3) . .
C95 C89 C90 K4 -111.1(3) . .
C95 C89 C90 C86 -179.2(3) . .
C95 C89 C90 C97 2.9(5) . .
C100 P4 C79 C80 80.1(4) . .
C100 P4 C79 C84 -97.8(3) . .
C100 P4 C103 C102 -174.9(6) . .
C100 P4 C103 C104 66.6(5) . .
C103 P4 C79 C80 -25.3(4) . .
C103 P4 C79 C84 156.8(3) . .
C103 P4 C100 C99 178.2(4) . .
C103 P4 C100 C101 52.7(4) . .
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
1 0.303 0.289 0.560 345.4 37.1
2 0.303 0.211 0.060 345.4 37.1
3 -0.303 0.789 0.940 345.4 37.0
4 -0.303 0.711 0.440 345.4 37.0
5 0.117 0.715 0.292 7.2 0.2
6 0.117 0.785 0.792 7.2 0.3
7 0.883 0.215 0.208 7.2 0.2
8 0.883 0.285 0.708 7.2 0.3
