#------------------------------------------------------------------------------
#$Date: 2019-07-18 02:52:06 +0300 (Thu, 18 Jul 2019) $
#$Revision: 217134 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/38/7123883.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_7123883
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         'C128 H144 K4 P4'
_chemical_formula_sum            'C128 H144 K4 P4'
_chemical_formula_weight         1962.70
_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
_atom_sites_solution_primary     dual
_audit_creation_date             2018-08-07
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-04-02 deposited with the CCDC.    2019-07-17 downloaded from the CCDC.
;
_cell_angle_alpha                113.944(4)
_cell_angle_beta                 100.357(3)
_cell_angle_gamma                108.053(3)
_cell_formula_units_Z            2
_cell_length_a                   17.9093(6)
_cell_length_b                   18.1403(8)
_cell_length_c                   20.5737(7)
_cell_measurement_reflns_used    15836
_cell_measurement_temperature    89.9(5)
_cell_measurement_theta_max      28.5170
_cell_measurement_theta_min      3.5830
_cell_volume                     5437.1(5)
_computing_cell_refinement       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_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    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      89.9(5)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -96.00 -32.00   0.50    6.00    --  -15.70 -57.00-150.00  128
  2  ω    -15.00  14.00   0.50    6.00    --  -15.70 -82.00 -90.00   58
  3  ω    -44.00  68.00   0.50    6.00    --  -15.70  57.00 -60.00  224
  4  ω    -33.00  -3.00   0.50    6.00    --  -15.70 -82.00 120.00   60
  5  ω    -53.00 -12.00   0.50    6.00    --  -15.70  77.00  90.00   82
  6  ω    -10.00  40.00   0.50    6.00    --  -15.70  57.00   0.00  100
  7  ω    -74.00  36.00   0.50    6.00    --   15.80 -57.00 120.00  220
  8  ω    -34.00  61.00   0.50    6.00    --   15.80 -82.00-150.00  190
  9  ω    -11.00  85.00   0.50    6.00    --   15.80  57.00  60.00  192
;
_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      0.0221730000
_diffrn_orient_matrix_UB_12      0.0243694000
_diffrn_orient_matrix_UB_13      0.0397588000
_diffrn_orient_matrix_UB_21      0.0075295000
_diffrn_orient_matrix_UB_22      -0.0369001000
_diffrn_orient_matrix_UB_23      -0.0020502000
_diffrn_orient_matrix_UB_31      0.0378379000
_diffrn_orient_matrix_UB_32      0.0167428000
_diffrn_orient_matrix_UB_33      -0.0062273000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0548
_diffrn_reflns_av_unetI/netI     0.0784
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            72066
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_min         3.438
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.272
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.70510
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.33c (Rigaku Oxford Diffraction, 2017)
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    1.199
_exptl_crystal_description       block
_exptl_crystal_F_000             2096
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.352
_refine_diff_density_min         -0.537
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1241
_refine_ls_number_reflns         24866
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.1156
_refine_ls_R_factor_gt           0.0746
_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)+(0.0750P)²+9.5294P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1738
_refine_ls_wR_factor_ref         0.1926
_reflns_Friedel_coverage         0.000
_reflns_number_gt                16793
_reflns_number_total             24866
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9cc02960e2.cif
_cod_data_source_block           1a
_cod_original_cell_volume        5437.1(4)
_cod_database_code               7123883
_shelx_shelxl_version_number     2017/1
_chemical_oxdiff_formula         'Cr1 Cl1 C1 P1 N1'
_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   0.973
_shelx_estimated_absorpt_t_min   0.973
_reflns_odcompleteness_completeness 99.65
_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 Secondary CH2 refined with riding coordinates:
 C00Q(H00A,H00B), C00S(H00C,H00D), C00Z(H00E,H00F), C01F(H01D,H01E), C01Q(H01F,
 H01G), C01X(H01H,H01I), C01Z(H01J,H01K), C02F(H02G,H02H), C02U(H02V,H02W),
 C02W(H02Y,H), C03H(H03J,H03K), C7(H7A,H7B), C020(H0AA,HB), C021(H1AA,HC),
 C022(H2AA,HD), C025(H3AA,HE), C25(H25A,H25B), C27(H27A,H27B), C29(H29A,H29B),
 C31(H31A,H31B)
2.b Aromatic/amide H refined with riding coordinates:
 C00H(H00H), C00P(H00P), C00V(H00V), C01A(H01A), C01B(H01B), C01C(H01C),
 C01L(H01L), C01M(H01M), C01N(H01N), C01P(H01P), C01R(H01R), C01S(H01S),
 C01T(H01T), C01U(H01U), C01V(H01V), C01W(H01W), C01Y(H01Y), C2(H2), C02B(H02D),
  C02D(H02E), C02E(H02F), C02I(H02L), C02K(H02M), C02L(H02N), C02P(H02U),
 C02V(H02X), C02Y(H02Z), C02Z(H02), C3(H3), C03E(H03G), C03F(H03H), C03G(H03I),
 C03I(H03L), C03L(H03P), C03M(H03Q), C4(H4), C5(H5), C010(H010), C14(H14),
 C15(H15), C016(H016), C16(H16), C17(H17), C18(H18), C019(H019), C20(H20),
 C21(H21), C22(H22), C23(H23), C023(H023), C24(H24), C028(H028), C029(H029),
 C030(H030), C033(H033), C037(H037)
2.c Idealised Me refined as rotating group:
 C02A(H02A,H02B,H02C), C02G(H02I,H02J,H02K), C02M(H02O,H02P,H02Q), C02O(H02R,
 H02S,H02T), C03C(H03A,H03B,H03C), C03D(H03D,H03E,H03F), C03K(H03M,H03N,H03O),
 C03O(H03R,H03S,H03T), C03Q(H03U,H03V,H03W), C03R(H03X,H03Y,HA), C26(H26A,H26B,
 H26C), C28(H28A,H28B,H28C), C30(H30A,H30B,H30C), C32(H32A,H32B,H32C),
 C036(H03Z,HF,HG), C038(H03,HH,HI)
;
_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 1.254
_oxdiff_exptl_absorpt_empirical_full_min 0.783
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
K00 K 0.45041(5) 0.00438(5) 0.75075(4) 0.02738(17) Uani 1 1 d .
K0AA K 0.74504(5) 0.20863(5) 0.74216(4) 0.02760(17) Uani 1 1 d .
K1 K 0.23875(5) -0.31172(5) 0.71985(4) 0.02973(18) Uani 1 1 d .
K3 K 0.98929(5) 0.52278(5) 0.79897(4) 0.03041(18) Uani 1 1 d .
P1 P 0.55786(6) -0.29228(6) 0.65255(5) 0.0281(2) Uani 1 1 d .
P05 P 1.03611(5) 0.22283(6) 0.55575(5) 0.02084(18) Uani 1 1 d .
P06 P 0.60082(5) 0.42662(6) 0.87706(5) 0.02439(19) Uani 1 1 d .
P008 P 1.02092(6) 0.87580(6) 0.84170(5) 0.0274(2) Uani 1 1 d .
C00A C 0.92806(19) 0.1492(2) 0.53818(18) 0.0200(6) Uani 1 1 d .
C00B C 0.8863(2) 0.1845(2) 0.58600(18) 0.0220(7) Uani 1 1 d .
C00C C 0.56430(19) 0.1492(2) 0.72885(18) 0.0213(7) Uani 1 1 d .
C00E C 0.54237(19) 0.2699(2) 0.88523(17) 0.0226(7) Uani 1 1 d .
C00F C 0.60761(19) 0.1771(2) 0.80579(17) 0.0202(6) Uani 1 1 d .
C00G C 1.1221(2) 0.6860(2) 0.80953(18) 0.0233(7) Uani 1 1 d .
C00H C 1.0670(2) 0.1464(2) 0.64952(19) 0.0268(7) Uani 1 1 d .
H00H H 1.009140 0.117657 0.635843 0.032 Uiso 1 1 calc R
C00I C 1.1637(2) 0.6362(2) 0.82449(19) 0.0242(7) Uani 1 1 d .
C00J C 1.0680(2) 0.6352(2) 0.73212(18) 0.0243(7) Uani 1 1 d .
C00K C 0.9271(2) 0.3366(2) 0.7854(2) 0.0266(7) Uani 1 1 d .
C00L C 0.6410(2) 0.1157(2) 0.80636(18) 0.0226(7) Uani 1 1 d .
C00M C 1.0546(2) 0.1625(2) 0.46830(18) 0.0249(7) Uani 1 1 d .
C00N C 0.6169(2) 0.0489(2) 0.72953(19) 0.0236(7) Uani 1 1 d .
C00O C 0.6655(2) 0.5060(2) 0.97710(18) 0.0234(7) Uani 1 1 d .
C00P C 1.0816(2) 0.0951(2) 0.45428(19) 0.0254(7) Uani 1 1 d .
H00P H 1.088252 0.075488 0.489343 0.030 Uiso 1 1 calc R
C00Q C 1.1325(2) 0.7777(2) 0.86554(18) 0.0256(7) Uani 1 1 d .
H00A H 1.129476 0.810616 0.838741 0.031 Uiso 1 1 calc R
H00B H 1.188108 0.809013 0.903907 0.031 Uiso 1 1 calc R
C00R C 0.89395(19) 0.3172(2) 0.70950(18) 0.0241(7) Uani 1 1 d .
C00S C 0.6222(2) 0.2617(2) 0.87565(18) 0.0229(7) Uani 1 1 d .
H00C H 0.656336 0.312734 0.872763 0.028 Uiso 1 1 calc R
H00D H 0.653797 0.263761 0.920423 0.028 Uiso 1 1 calc R
C00T C 0.5704(2) 0.0701(2) 0.68238(18) 0.0233(7) Uani 1 1 d .
C00U C 0.5383(2) 0.4806(2) 0.8526(2) 0.0282(8) Uani 1 1 d .
C00V C 1.1867(2) 0.2448(2) 0.64339(19) 0.0279(8) Uani 1 1 d .
H00V H 1.209757 0.282612 0.625325 0.033 Uiso 1 1 calc R
C00W C 0.5237(2) 0.3392(2) 0.88490(18) 0.0238(7) Uani 1 1 d .
C00Y C 1.0760(2) 0.5538(2) 0.69915(19) 0.0244(7) Uani 1 1 d .
C00Z C 0.5188(2) 0.1945(2) 0.7016(2) 0.0284(8) Uani 1 1 d .
H00E H 0.526435 0.189359 0.654718 0.034 Uiso 1 1 calc R
H00F H 0.544394 0.257419 0.739013 0.034 Uiso 1 1 calc R
C1 C 0.3854(2) -0.3370(2) 0.60485(18) 0.0257(7) Uani 1 1 d .
C01A C 0.8856(2) 0.0621(2) 0.4785(2) 0.0275(7) Uani 1 1 d .
H01A H 0.912591 0.038715 0.446320 0.033 Uiso 1 1 calc R
C01B C 1.1194(2) 0.1330(2) 0.6978(2) 0.0319(8) Uani 1 1 d .
H01B H 1.096601 0.095309 0.716051 0.038 Uiso 1 1 calc R
C01C C 0.7631(2) 0.0427(2) 0.51283(19) 0.0272(7) Uani 1 1 d .
H01C H 0.708514 0.007218 0.505002 0.033 Uiso 1 1 calc R
C01E C 1.1351(2) 0.5544(2) 0.75598(19) 0.0247(7) Uani 1 1 d .
C01F C 1.0114(2) 0.6613(2) 0.69109(19) 0.0276(7) Uani 1 1 d .
H01D H 1.008767 0.637088 0.638719 0.033 Uiso 1 1 calc R
H01E H 1.035978 0.725775 0.714224 0.033 Uiso 1 1 calc R
C01G C 0.8304(2) 0.3938(2) 0.7801(2) 0.0272(7) Uani 1 1 d .
C01L C 0.3914(2) 0.2757(3) 0.8989(2) 0.0299(8) Uani 1 1 d .
H01L H 0.340490 0.276648 0.901775 0.036 Uiso 1 1 calc R
C01M C 0.6484(2) 0.4972(2) 1.0377(2) 0.0286(8) Uani 1 1 d .
H01M H 0.599842 0.450291 1.028230 0.034 Uiso 1 1 calc R
C01N C 0.8039(2) 0.0093(2) 0.4659(2) 0.0299(8) Uani 1 1 d .
H01N H 0.776635 -0.048878 0.425573 0.036 Uiso 1 1 calc R
C01O C 0.9318(2) 0.9049(2) 0.84250(19) 0.0281(8) Uani 1 1 d .
C01P C 0.5443(2) 0.5634(3) 0.9022(2) 0.0323(8) Uani 1 1 d .
H01P H 0.579025 0.593332 0.952772 0.039 Uiso 1 1 calc R
C01Q C 0.6433(2) -0.0262(2) 0.7021(2) 0.0290(8) Uani 1 1 d .
H01F H 0.601420 -0.074618 0.653573 0.035 Uiso 1 1 calc R
H01G H 0.645031 -0.048296 0.737854 0.035 Uiso 1 1 calc R
C01R C 0.4854(2) 0.4367(3) 0.7770(2) 0.0349(9) Uani 1 1 d .
H01R H 0.481084 0.381296 0.743209 0.042 Uiso 1 1 calc R
C01S C 1.2055(2) 0.1755(3) 0.7188(2) 0.0330(8) Uani 1 1 d .
H01S H 1.240694 0.166424 0.750965 0.040 Uiso 1 1 calc R
C01T C 0.4114(2) 0.2099(2) 0.9036(2) 0.0307(8) Uani 1 1 d .
H01T H 0.374955 0.167756 0.911373 0.037 Uiso 1 1 calc R
C01U C 0.7391(2) 0.5772(2) 0.9934(2) 0.0317(8) Uani 1 1 d .
H01U H 0.752135 0.584251 0.953934 0.038 Uiso 1 1 calc R
C01V C 0.7931(2) 0.6374(2) 1.0678(2) 0.0336(8) Uani 1 1 d .
H01V H 0.841548 0.684855 1.077709 0.040 Uiso 1 1 calc R
C01W C 0.4470(2) 0.3400(2) 0.88993(19) 0.0264(7) Uani 1 1 d .
H01W H 0.433326 0.384337 0.887194 0.032 Uiso 1 1 calc R
C01X C 1.1619(2) 0.4806(2) 0.7457(2) 0.0332(8) Uani 1 1 d .
H01H H 1.183016 0.486119 0.795134 0.040 Uiso 1 1 calc R
H01I H 1.112847 0.423982 0.714741 0.040 Uiso 1 1 calc R
C01Y C 1.2388(2) 0.2316(3) 0.6918(2) 0.0323(8) Uani 1 1 d .
H01Y H 1.296671 0.260824 0.706217 0.039 Uiso 1 1 calc R
C01Z C 0.5325(2) 0.0167(2) 0.59663(19) 0.0315(8) Uani 1 1 d .
H01J H 0.572468 -0.002664 0.577142 0.038 Uiso 1 1 calc R
H01K H 0.523073 0.055131 0.577510 0.038 Uiso 1 1 calc R
C2 C 0.3008(2) -0.3976(2) 0.5721(2) 0.0337(8) Uani 1 1 d .
H2 H 0.259768 -0.377560 0.565018 0.040 Uiso 1 1 calc R
C02A C 0.7292(3) 0.0010(3) 0.6930(2) 0.0388(9) Uani 1 1 d .
H02A H 0.727907 0.022394 0.657261 0.058 Uiso 1 1 calc GR
H02B H 0.742069 -0.049713 0.674692 0.058 Uiso 1 1 calc GR
H02C H 0.771418 0.047271 0.741179 0.058 Uiso 1 1 calc GR
C02B C 0.9563(3) 0.7786(2) 0.9837(2) 0.0358(9) Uani 1 1 d .
H02D H 0.917958 0.777436 1.008806 0.043 Uiso 1 1 calc R
C02D C 0.9387(3) 0.9913(3) 0.8785(2) 0.0349(9) Uani 1 1 d .
H02E H 0.991464 1.038748 0.907005 0.042 Uiso 1 1 calc R
C02E C 0.4394(2) 0.4744(3) 0.7520(2) 0.0408(10) Uani 1 1 d .
H02F H 0.403476 0.444043 0.701813 0.049 Uiso 1 1 calc R
C02F C 0.9917(2) 0.3097(3) 0.8144(2) 0.0365(9) Uani 1 1 d .
H02G H 1.017780 0.347944 0.869092 0.044 Uiso 1 1 calc R
H02H H 1.034989 0.319805 0.792636 0.044 Uiso 1 1 calc R
C02G C 0.9571(2) 0.2128(3) 0.7967(2) 0.0361(9) Uani 1 1 d .
H02I H 0.929451 0.174201 0.742789 0.054 Uiso 1 1 calc GR
H02J H 0.917811 0.203243 0.821790 0.054 Uiso 1 1 calc GR
H02K H 1.002425 0.199985 0.814184 0.054 Uiso 1 1 calc GR
C02I C 1.0079(3) 0.7363(3) 0.9879(2) 0.0371(9) Uani 1 1 d .
H02L H 1.005443 0.707914 1.016771 0.044 Uiso 1 1 calc R
C02K C 0.4988(3) 0.6016(3) 0.8765(2) 0.0407(9) Uani 1 1 d .
H02M H 0.503239 0.657281 0.909853 0.049 Uiso 1 1 calc R
C02L C 1.0457(3) 0.1911(3) 0.4156(2) 0.0406(10) Uani 1 1 d .
H02N H 1.028551 0.236607 0.424510 0.049 Uiso 1 1 calc R
C02M C 0.9224(2) 0.6294(3) 0.6920(2) 0.0377(9) Uani 1 1 d .
H02O H 0.924082 0.654555 0.743618 0.057 Uiso 1 1 calc GR
H02P H 0.896959 0.565551 0.668265 0.057 Uiso 1 1 calc GR
H02Q H 0.889988 0.648033 0.664837 0.057 Uiso 1 1 calc GR
C02O C 0.4247(2) 0.1568(3) 0.6878(2) 0.0390(9) Uani 1 1 d .
H02R H 0.398767 0.094348 0.651294 0.058 Uiso 1 1 calc GR
H02S H 0.399933 0.187348 0.668868 0.058 Uiso 1 1 calc GR
H02T H 0.416425 0.165112 0.734697 0.058 Uiso 1 1 calc GR
C02P C 1.0885(2) 0.0855(3) 0.3361(2) 0.0409(10) Uani 1 1 d .
H02U H 1.099486 0.059633 0.291770 0.049 Uiso 1 1 calc R
C02U C 0.7853(2) 0.3525(3) 0.6384(2) 0.0383(9) Uani 1 1 d .
H02V H 0.809684 0.335577 0.599334 0.046 Uiso 1 1 calc R
H02W H 0.790998 0.412563 0.652952 0.046 Uiso 1 1 calc R
C02V C 0.9618(2) 0.8227(2) 0.9421(2) 0.0324(8) Uani 1 1 d .
H02X H 0.927599 0.851927 0.940352 0.039 Uiso 1 1 calc R
C02W C 0.7802(3) 0.4464(3) 0.8061(2) 0.0376(9) Uani 1 1 d .
H02Y H 0.766049 0.440169 0.847471 0.045 Uiso 1 1 calc R
H H 0.728154 0.421254 0.764517 0.045 Uiso 1 1 calc R
C02Y C 1.1620(3) 1.0167(3) 0.9714(2) 0.0447(10) Uani 1 1 d .
H02Z H 1.153650 0.981325 0.994162 0.054 Uiso 1 1 calc R
C02Z C 0.8521(3) 0.8356(3) 0.8006(2) 0.0430(10) Uani 1 1 d .
H02 H 0.845972 0.777170 0.775067 0.052 Uiso 1 1 calc R
C3 C 0.2769(3) -0.4875(3) 0.5498(2) 0.0396(10) Uani 1 1 d .
H3 H 0.220451 -0.527113 0.526616 0.047 Uiso 1 1 calc R
C03C C 0.4503(3) -0.0645(3) 0.5663(2) 0.0458(11) Uani 1 1 d .
H03A H 0.409131 -0.045803 0.582573 0.069 Uiso 1 1 calc GR
H03B H 0.458747 -0.102699 0.585464 0.069 Uiso 1 1 calc GR
H03C H 0.430981 -0.096464 0.511839 0.069 Uiso 1 1 calc GR
C03D C 0.8275(3) 0.5471(3) 0.8329(3) 0.0447(10) Uani 1 1 d .
H03D H 0.839556 0.553944 0.791532 0.067 Uiso 1 1 calc GR
H03E H 0.878992 0.572561 0.874166 0.067 Uiso 1 1 calc GR
H03F H 0.793091 0.576918 0.849515 0.067 Uiso 1 1 calc GR
C03E C 1.1886(3) 1.1250(3) 0.9060(3) 0.0500(12) Uani 1 1 d .
H03G H 1.196344 1.161124 0.883772 0.060 Uiso 1 1 calc R
C03F C 1.0623(3) 0.1523(4) 0.3494(2) 0.0543(13) Uani 1 1 d .
H03H H 1.055689 0.171505 0.314113 0.065 Uiso 1 1 calc R
C03G C 1.2397(3) 1.1561(3) 0.9770(3) 0.0555(13) Uani 1 1 d .
H03I H 1.282671 1.213480 1.003414 0.067 Uiso 1 1 calc R
C03H C 0.9094(3) 0.4227(3) 0.9141(2) 0.0476(11) Uani 1 1 d .
H03J H 0.967994 0.437197 0.936827 0.057 Uiso 1 1 calc R
H03K H 0.903154 0.478034 0.934114 0.057 Uiso 1 1 calc R
C03I C 0.7819(3) 0.8526(3) 0.7965(2) 0.0498(11) Uani 1 1 d .
H03L H 0.728830 0.805428 0.769336 0.060 Uiso 1 1 calc R
C03K C 0.6923(3) 0.2898(3) 0.6050(3) 0.0504(11) Uani 1 1 d .
H03M H 0.664471 0.297009 0.565028 0.076 Uiso 1 1 calc GR
H03N H 0.668182 0.303527 0.643984 0.076 Uiso 1 1 calc GR
H03O H 0.685660 0.229338 0.584876 0.076 Uiso 1 1 calc GR
C03L C 1.2288(3) 1.1032(3) 1.0107(3) 0.0600(13) Uani 1 1 d .
H03P H 1.265176 1.124396 1.059131 0.072 Uiso 1 1 calc R
C03M C 0.7894(3) 0.9382(3) 0.8321(3) 0.0516(12) Uani 1 1 d .
H03Q H 0.741862 0.949092 0.828906 0.062 Uiso 1 1 calc R
C03O C 0.6514(3) 0.0816(4) 0.9154(3) 0.0613(13) Uani 1 1 d .
H03R H 0.615914 0.019633 0.880498 0.092 Uiso 1 1 calc GR
H03S H 0.617847 0.111540 0.934245 0.092 Uiso 1 1 calc GR
H03T H 0.691639 0.087475 0.957021 0.092 Uiso 1 1 calc GR
C03Q C 0.8598(3) 0.3661(4) 0.9385(3) 0.0586(13) Uani 1 1 d .
H03U H 0.801685 0.352502 0.917789 0.088 Uiso 1 1 calc GR
H03V H 0.878004 0.396582 0.992947 0.088 Uiso 1 1 calc GR
H03W H 0.866897 0.311828 0.920828 0.088 Uiso 1 1 calc GR
C03R C 1.3189(3) 0.6933(4) 0.9034(3) 0.0560(12) Uani 1 1 d .
H03X H 1.324614 0.645380 0.864725 0.084 Uiso 1 1 calc GR
H03Y H 1.354071 0.709169 0.952426 0.084 Uiso 1 1 calc GR
HA H 1.335459 0.743977 0.895753 0.084 Uiso 1 1 calc GR
C4 C 0.3365(3) -0.5175(3) 0.5619(2) 0.0376(9) Uani 1 1 d .
H4 H 0.320402 -0.576892 0.549403 0.045 Uiso 1 1 calc R
C5 C 0.4204(2) -0.4598(3) 0.5925(2) 0.0348(9) Uani 1 1 d .
H5 H 0.460590 -0.480868 0.599713 0.042 Uiso 1 1 calc R
C6 C 0.4461(2) -0.3692(2) 0.61319(19) 0.0273(7) Uani 1 1 d .
C7 C 0.4073(2) -0.2395(2) 0.62841(19) 0.0244(7) Uani 1 1 d .
H7A H 0.467897 -0.206588 0.650202 0.029 Uiso 1 1 calc R
H7B H 0.388476 -0.235663 0.583101 0.029 Uiso 1 1 calc R
C8 C 0.3705(2) -0.1938(2) 0.68493(18) 0.0240(7) Uani 1 1 d .
C009 C 1.0996(2) 0.2017(2) 0.62156(18) 0.0220(7) Uani 1 1 d .
C9 C 0.3002(2) -0.1754(2) 0.66880(18) 0.0220(7) Uani 1 1 d .
C010 C 0.8046(2) 0.1302(2) 0.57220(19) 0.0261(7) Uani 1 1 d .
H010 H 0.776716 0.152944 0.603619 0.031 Uiso 1 1 calc R
C10 C 0.2896(2) -0.1300(2) 0.73901(19) 0.0257(7) Uani 1 1 d .
C11 C 0.3534(2) -0.1211(2) 0.79809(19) 0.0289(8) Uani 1 1 d .
C012 C 1.0689(2) 0.7790(2) 0.90534(19) 0.0273(7) Uani 1 1 d .
C12 C 0.4035(2) -0.1605(2) 0.7646(2) 0.0295(8) Uani 1 1 d .
C13 C 0.5780(2) -0.2897(2) 0.5687(2) 0.0284(8) Uani 1 1 d .
C014 C 0.8882(2) 0.3842(2) 0.82895(19) 0.0265(7) Uani 1 1 d .
C14 C 0.5166(3) -0.3281(3) 0.4989(2) 0.0411(10) Uani 1 1 d .
H14 H 0.461259 -0.360521 0.491646 0.049 Uiso 1 1 calc R
C15 C 0.5360(3) -0.3193(4) 0.4394(3) 0.0525(12) Uani 1 1 d .
H15 H 0.493762 -0.345455 0.392748 0.063 Uiso 1 1 calc R
C016 C 1.0985(2) 0.0570(2) 0.3883(2) 0.0299(8) Uani 1 1 d .
H016 H 1.116606 0.012125 0.379347 0.036 Uiso 1 1 calc R
C16 C 0.6183(3) -0.2717(3) 0.4493(2) 0.0431(10) Uani 1 1 d .
H16 H 0.631358 -0.265519 0.409443 0.052 Uiso 1 1 calc R
C17 C 0.6802(3) -0.2338(3) 0.5176(2) 0.0388(9) Uani 1 1 d .
H17 H 0.735674 -0.202659 0.524287 0.047 Uiso 1 1 calc R
C017 C 0.8339(2) 0.3532(2) 0.70599(19) 0.0253(7) Uani 1 1 d .
C18 C 0.6600(2) -0.2419(2) 0.5772(2) 0.0337(8) Uani 1 1 d .
H18 H 0.702397 -0.214807 0.623944 0.040 Uiso 1 1 calc R
C018 C 1.0178(2) 0.8243(2) 0.90264(18) 0.0260(7) Uani 1 1 d .
C019 C 0.4864(2) 0.2074(2) 0.89649(19) 0.0265(7) Uani 1 1 d .
H019 H 0.499474 0.162775 0.899358 0.032 Uiso 1 1 calc R
C19 C 0.6067(2) -0.3635(3) 0.6647(2) 0.0348(9) Uani 1 1 d .
C20 C 0.6124(3) -0.3703(3) 0.7301(3) 0.0490(11) Uani 1 1 d .
H20 H 0.593840 -0.337770 0.766135 0.059 Uiso 1 1 calc R
C020 C 0.6958(2) 0.1220(3) 0.8758(2) 0.0322(8) Uani 1 1 d .
H0AA H 0.732342 0.093841 0.860380 0.039 Uiso 1 1 calc R
HB H 0.731260 0.184541 0.911937 0.039 Uiso 1 1 calc R
C021 C 0.9300(2) 0.2815(2) 0.6496(2) 0.0333(9) Uani 1 1 d .
H1AA H 0.986154 0.291894 0.675652 0.040 Uiso 1 1 calc R
HC H 0.936198 0.318160 0.625499 0.040 Uiso 1 1 calc R
C21 C 0.6456(3) -0.4253(4) 0.7420(3) 0.0572(13) Uani 1 1 d .
H21 H 0.647661 -0.430836 0.785228 0.069 Uiso 1 1 calc R
C22 C 0.6754(3) -0.4717(3) 0.6899(3) 0.0555(12) Uani 1 1 d .
H22 H 0.697625 -0.508620 0.697912 0.067 Uiso 1 1 calc R
C022 C 1.2257(2) 0.6631(3) 0.8988(2) 0.0304(8) Uani 1 1 d .
H2AA H 1.210459 0.613214 0.908221 0.036 Uiso 1 1 calc R
HD H 1.221228 0.711596 0.939023 0.036 Uiso 1 1 calc R
C23 C 0.6724(3) -0.4637(3) 0.6266(3) 0.0504(11) Uani 1 1 d .
H23 H 0.693602 -0.494175 0.592013 0.060 Uiso 1 1 calc R
C023 C 0.7754(2) 0.6274(3) 1.1268(2) 0.0331(9) Uani 1 1 d .
H023 H 0.812052 0.667481 1.176560 0.040 Uiso 1 1 calc R
C24 C 0.6377(3) -0.4102(3) 0.6134(2) 0.0387(9) Uani 1 1 d .
H24 H 0.635333 -0.405647 0.569726 0.046 Uiso 1 1 calc R
C025 C 1.0299(2) 0.4800(2) 0.61794(19) 0.0309(8) Uani 1 1 d .
H3AA H 1.022956 0.423864 0.616077 0.037 Uiso 1 1 calc R
HE H 0.974388 0.477182 0.601348 0.037 Uiso 1 1 calc R
C25 C 0.4807(3) -0.1621(3) 0.8068(2) 0.0475(11) Uani 1 1 d .
H25A H 0.521311 -0.153465 0.782072 0.057 Uiso 1 1 calc R
H25B H 0.504761 -0.111428 0.857797 0.057 Uiso 1 1 calc R
C26 C 0.4701(4) -0.2414(4) 0.8130(3) 0.0730(16) Uani 1 1 d .
H26A H 0.449495 -0.292091 0.763155 0.110 Uiso 1 1 calc GR
H26B H 0.430800 -0.250822 0.838167 0.110 Uiso 1 1 calc GR
H26C H 0.523187 -0.233721 0.841831 0.110 Uiso 1 1 calc GR
C27 C 0.3641(3) -0.0826(3) 0.8814(2) 0.0384(9) Uani 1 1 d .
H27A H 0.308776 -0.099172 0.885292 0.046 Uiso 1 1 calc R
H27B H 0.392125 -0.110157 0.902303 0.046 Uiso 1 1 calc R
C027 C 1.1100(2) 0.9857(2) 0.8998(2) 0.0320(8) Uani 1 1 d .
C28 C 0.4117(3) 0.0157(3) 0.9293(2) 0.0500(11) Uani 1 1 d .
H28A H 0.385224 0.044217 0.909132 0.075 Uiso 1 1 calc GR
H28B H 0.468140 0.032908 0.929495 0.075 Uiso 1 1 calc GR
H28C H 0.412505 0.033353 0.980292 0.075 Uiso 1 1 calc GR
C028 C 1.0630(3) 0.7365(2) 0.9489(2) 0.0318(8) Uani 1 1 d .
H028 H 1.097258 0.707628 0.951697 0.038 Uiso 1 1 calc R
C029 C 0.7027(2) 0.5572(3) 1.1117(2) 0.0329(8) Uani 1 1 d .
H029 H 0.690306 0.550416 1.151503 0.040 Uiso 1 1 calc R
C29 C 0.2248(2) -0.0944(2) 0.7501(2) 0.0331(8) Uani 1 1 d .
H29A H 0.226094 -0.075729 0.801815 0.040 Uiso 1 1 calc R
H29B H 0.169870 -0.142382 0.716373 0.040 Uiso 1 1 calc R
C030 C 0.4468(3) 0.5574(3) 0.8017(3) 0.0430(10) Uani 1 1 d .
H030 H 0.416679 0.583509 0.784560 0.052 Uiso 1 1 calc R
C30 C 0.2363(3) -0.0158(3) 0.7355(2) 0.0389(9) Uani 1 1 d .
H30A H 0.235045 -0.033487 0.684394 0.058 Uiso 1 1 calc GR
H30B H 0.289221 0.033358 0.770465 0.058 Uiso 1 1 calc GR
H30C H 0.191774 0.001891 0.742443 0.058 Uiso 1 1 calc GR
C31 C 0.2463(2) -0.1987(2) 0.59159(19) 0.0261(7) Uani 1 1 d .
H31A H 0.272521 -0.220603 0.555198 0.031 Uiso 1 1 calc R
H31B H 0.245014 -0.144612 0.593890 0.031 Uiso 1 1 calc R
C32 C 0.1561(2) -0.2681(3) 0.5623(2) 0.0393(9) Uani 1 1 d .
H32A H 0.125328 -0.275130 0.515214 0.059 Uiso 1 1 calc GR
H32B H 0.130112 -0.248689 0.598975 0.059 Uiso 1 1 calc GR
H32C H 0.156085 -0.324024 0.554263 0.059 Uiso 1 1 calc GR
C033 C 1.1249(3) 1.0401(3) 0.8663(3) 0.0409(10) Uani 1 1 d .
H033 H 1.091290 1.018447 0.816678 0.049 Uiso 1 1 calc R
C036 C 1.0720(3) 0.4893(3) 0.5629(2) 0.0460(11) Uani 1 1 d .
H03Z H 1.042188 0.436472 0.514006 0.069 Uiso 1 1 calc GR
HF H 1.128810 0.497344 0.580917 0.069 Uiso 1 1 calc GR
HG H 1.071936 0.539993 0.558512 0.069 Uiso 1 1 calc GR
C037 C 0.8677(3) 1.0075(3) 0.8723(2) 0.0432(10) Uani 1 1 d .
H037 H 0.873197 1.065861 0.895698 0.052 Uiso 1 1 calc R
C038 C 1.2270(3) 0.4786(3) 0.7102(3) 0.0494(11) Uani 1 1 d .
H03 H 1.202926 0.459641 0.657432 0.074 Uiso 1 1 calc GR
HH H 1.248000 0.437628 0.715078 0.074 Uiso 1 1 calc GR
HI H 1.272234 0.537089 0.735279 0.074 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
C00C K00 C00F 26.88(8) . .
C00C K00 C00L 44.26(9) . .
C00L K00 C00F 26.62(8) . .
C00N K00 C00C 44.71(9) . .
C00N K00 C00F 44.28(8) . .
C00N K00 C00L 27.07(8) . .
C00N K00 C9 127.75(9) . .
C00N K00 C10 150.52(9) . .
C00N K00 C11 133.97(10) . .
C00T K00 C00C 27.18(9) . .
C00T K00 C00F 44.32(8) . .
C00T K00 C00L 44.48(9) . .
C00T K00 C00N 27.32(9) . .
C00T K00 C8 115.00(9) . .
C00T K00 C9 125.22(9) . .
C00T K00 C10 151.89(9) . .
C00T K00 C11 156.49(10) . .
C00T K00 C12 129.22(10) . .
C8 K00 C00C 141.77(9) . .
C8 K00 C00F 149.28(9) . .
C8 K00 C00L 123.51(9) . .
C8 K00 C00N 106.02(9) . .
C8 K00 C9 27.19(9) . .
C8 K00 C10 44.65(9) . .
C8 K00 C11 44.86(9) . .
C9 K00 C00C 143.91(9) . .
C9 K00 C00F 169.52(8) . .
C9 K00 C00L 149.97(9) . .
C9 K00 C10 27.17(8) . .
C10 K00 C00C 159.09(9) . .
C10 K00 C00F 162.95(9) . .
C10 K00 C00L 156.55(10) . .
C11 K00 C00C 171.19(9) . .
C11 K00 C00F 144.43(9) . .
C11 K00 C00L 129.38(10) . .
C11 K00 C9 44.90(9) . .
C11 K00 C10 27.28(10) . .
C12 K00 C00C 153.63(9) . .
C12 K00 C00F 138.76(10) . .
C12 K00 C00L 113.92(10) . .
C12 K00 C00N 108.93(10) . .
C12 K00 C8 27.53(9) . .
C12 K00 C9 45.08(9) . .
C12 K00 C10 44.88(10) . .
C12 K00 C11 27.27(10) . .
C00C K0AA C00K 158.54(9) . .
C00C K0AA C00R 148.42(9) . .
C00C K0AA C017 123.00(9) . .
C00F K0AA C00C 27.47(8) . .
C00F K0AA C00K 141.97(9) . .
C00F K0AA C00R 157.56(9) . .
C00F K0AA C017 133.99(9) . .
C00K K0AA C00R 26.29(9) . .
C00L K0AA C00C 45.45(9) . .
C00L K0AA C00F 27.53(9) . .
C00L K0AA C00K 139.18(10) . .
C00L K0AA C00R 165.00(9) . .
C00L K0AA C00T 45.46(9) . .
C00L K0AA C017 160.43(9) . .
C00N K0AA C00C 45.30(9) . .
C00N K0AA C00F 45.27(9) . .
C00N K0AA C00K 152.39(10) . .
C00N K0AA C00L 27.80(9) . .
C00N K0AA C00R 157.09(9) . .
C00N K0AA C00T 27.52(9) . .
C00N K0AA C017 161.19(10) . .
C00T K0AA C00C 27.42(9) . .
C00T K0AA C00F 45.10(8) . .
C00T K0AA C00K 172.87(9) . .
C00T K0AA C00R 148.34(9) . .
C00T K0AA C017 134.50(9) . .
C01G K0AA C00C 114.77(9) . .
C01G K0AA C00F 113.26(9) . .
C01G K0AA C00K 44.84(9) . .
C01G K0AA C00L 134.98(9) . .
C01G K0AA C00N 158.20(9) . .
C01G K0AA C00R 44.30(9) . .
C01G K0AA C00T 138.46(10) . .
C01G K0AA C014 27.94(10) . .
C01G K0AA C017 27.37(9) . .
C014 K0AA C00C 131.92(9) . .
C014 K0AA C00F 117.10(9) . .
C014 K0AA C00K 27.19(9) . .
C014 K0AA C00L 125.97(9) . .
C014 K0AA C00N 152.73(9) . .
C014 K0AA C00R 44.22(9) . .
C014 K0AA C00T 159.33(9) . .
C014 K0AA C017 45.02(9) . .
C017 K0AA C00K 43.99(9) . .
C017 K0AA C00R 26.49(9) . .
C00G K1 C00I 27.17(9) 1_445 1_445
C00G K1 C8 144.95(9) 1_445 .
C00G K1 C9 125.49(9) 1_445 .
C00I K1 C8 154.26(10) 1_445 .
C00I K1 C9 149.45(9) 1_445 .
C00J K1 C00G 27.31(9) 1_445 1_445
C00J K1 C00I 44.97(9) 1_445 1_445
C00J K1 C01E 45.04(9) 1_445 1_445
C00J K1 C8 147.24(9) 1_445 .
C00J K1 C9 120.47(9) 1_445 .
C00J K1 C12 146.31(10) 1_445 .
C00Y K1 C00G 44.86(9) 1_445 1_445
C00Y K1 C00I 44.95(9) 1_445 1_445
C00Y K1 C00J 27.43(9) 1_445 1_445
C00Y K1 C01E 27.43(9) 1_445 1_445
C00Y K1 C8 160.12(9) 1_445 .
C00Y K1 C9 138.42(10) 1_445 .
C00Y K1 C12 171.37(9) 1_445 .
C01E K1 C00G 44.69(9) 1_445 1_445
C01E K1 C00I 27.18(9) 1_445 1_445
C01E K1 C8 167.67(9) 1_445 .
C01E K1 C9 165.10(9) 1_445 .
C9 K1 C8 26.82(9) . .
C10 K1 C00G 101.41(9) . 1_445
C10 K1 C00I 122.42(9) . 1_445
C10 K1 C00J 106.11(9) . 1_445
C10 K1 C00Y 132.23(10) . 1_445
C10 K1 C01E 146.10(9) . 1_445
C10 K1 C8 44.63(9) . .
C10 K1 C9 27.39(9) . .
C10 K1 C12 45.32(10) . .
C11 K1 C00G 101.91(9) . 1_445
C11 K1 C00I 111.87(9) . 1_445
C11 K1 C00J 118.78(10) . 1_445
C11 K1 C00Y 145.42(10) . 1_445
C11 K1 C01E 138.87(9) . 1_445
C11 K1 C8 44.87(9) . .
C11 K1 C9 45.35(9) . .
C11 K1 C10 27.96(10) . .
C11 K1 C12 27.54(9) . .
C12 K1 C00G 126.68(9) . 1_445
C12 K1 C00I 127.26(10) . 1_445
C12 K1 C01E 147.86(10) . 1_445
C12 K1 C8 27.13(9) . .
C12 K1 C9 44.86(9) . .
C00G K3 C00K 152.70(9) . .
C00G K3 C00R 145.30(8) . .
C00I K3 C00G 27.26(9) . .
C00I K3 C00J 45.20(9) . .
C00I K3 C00K 125.97(9) . .
C00I K3 C00R 128.75(9) . .
C00I K3 C017 150.33(9) . .
C00J K3 C00G 26.95(9) . .
C00J K3 C00K 145.82(9) . .
C00J K3 C00R 124.25(9) . .
C00K K3 C00R 26.49(9) . .
C00Y K3 C00G 45.05(9) . .
C00Y K3 C00I 46.10(9) . .
C00Y K3 C00J 27.49(9) . .
C00Y K3 C00K 118.74(9) . .
C00Y K3 C00R 100.77(9) . .
C00Y K3 C014 144.52(9) . .
C00Y K3 C017 108.69(10) . .
C01E K3 C00G 45.36(9) . .
C01E K3 C00I 28.12(9) . .
C01E K3 C00J 45.73(9) . .
C01E K3 C00K 108.85(9) . .
C01E K3 C00R 102.79(9) . .
C01E K3 C00Y 28.46(10) . .
C01E K3 C01G 147.56(10) . .
C01E K3 C014 134.58(10) . .
C01E K3 C017 122.21(10) . .
C01G K3 C00G 162.27(10) . .
C01G K3 C00I 170.46(10) . .
C01G K3 C00J 142.57(10) . .
C01G K3 C00K 44.71(9) . .
C01G K3 C00R 44.85(9) . .
C01G K3 C00Y 136.22(10) . .
C01G K3 C014 27.76(10) . .
C01G K3 C017 27.91(9) . .
C014 K3 C00G 165.52(10) . .
C014 K3 C00I 143.32(10) . .
C014 K3 C00J 167.37(10) . .
C014 K3 C00K 26.97(9) . .
C014 K3 C00R 44.46(9) . .
C014 K3 C017 45.46(9) . .
C017 K3 C00G 148.99(9) . .
C017 K3 C00J 122.05(9) . .
C017 K3 C00K 44.45(9) . .
C017 K3 C00R 27.08(9) . .
C6 P1 C13 102.54(16) . .
C6 P1 C19 100.88(17) . .
C19 P1 C13 101.94(17) . .
C00M P05 C00A 103.41(15) . .
C00M P05 C009 100.31(14) . .
C009 P05 C00A 102.10(15) . .
C00O P06 C00W 101.28(15) . .
C00U P06 C00O 103.46(16) . .
C00U P06 C00W 102.03(16) . .
C01O P008 C018 102.66(16) . .
C01O P008 C027 101.72(17) . .
C027 P008 C018 104.84(17) . .
C00B C00A P05 118.2(2) . .
C01A C00A P05 122.8(2) . .
C01A C00A C00B 119.0(3) . .
C00A C00B C021 120.0(3) . .
C010 C00B C00A 118.5(3) . .
C010 C00B C021 121.5(3) . .
K0AA C00C K00 131.71(11) . .
C00F C00C K00 78.46(18) . .
C00F C00C K0AA 76.26(17) . .
C00F C00C C00Z 126.4(3) . .
C00T C00C K00 74.11(18) . .
C00T C00C K0AA 75.31(18) . .
C00T C00C C00F 107.5(3) . .
C00T C00C C00Z 126.1(3) . .
C00Z C00C K00 112.9(2) . .
C00Z C00C K0AA 115.3(2) . .
C00W C00E C00S 122.5(3) . .
C019 C00E C00S 119.0(3) . .
C019 C00E C00W 118.4(3) . .
K0AA C00F K00 129.71(11) . .
C00C C00F K00 74.67(18) . .
C00C C00F K0AA 76.27(17) . .
C00C C00F C00S 126.5(3) . .
C00L C00F K00 76.40(18) . .
C00L C00F K0AA 75.00(17) . .
C00L C00F C00C 108.3(3) . .
C00L C00F C00S 125.1(3) . .
C00S C00F K00 118.85(19) . .
C00S C00F K0AA 111.43(19) . .
K1 C00G K3 127.59(11) 1_665 .
C00I C00G K1 76.87(18) . 1_665
C00I C00G K3 72.60(19) . .
C00I C00G C00Q 126.7(3) . .
C00J C00G K1 75.19(18) . 1_665
C00J C00G K3 75.46(19) . .
C00J C00G C00I 108.4(3) . .
C00J C00G C00Q 124.9(3) . .
C00Q C00G K1 114.3(2) . 1_665
C00Q C00G K3 118.1(2) . .
C01B C00H H00H 119.6 . .
C009 C00H H00H 119.6 . .
C009 C00H C01B 120.8(3) . .
K3 C00I K1 130.97(12) . 1_665
C00G C00I K1 75.96(18) . 1_665
C00G C00I K3 80.14(19) . .
C00G C00I C022 127.0(3) . .
C01E C00I K1 75.29(18) . 1_665
C01E C00I K3 72.08(19) . .
C01E C00I C00G 107.5(3) . .
C01E C00I C022 125.5(3) . .
C022 C00I K1 115.5(2) . 1_665
C022 C00I K3 113.1(2) . .
K1 C00J K3 129.82(12) 1_665 .
C00G C00J K1 77.50(19) . 1_665
C00G C00J K3 77.59(18) . .
C00G C00J C01F 127.1(3) . .
C00Y C00J K1 75.87(19) . 1_665
C00Y C00J K3 71.37(18) . .
C00Y C00J C00G 107.7(3) . .
C00Y C00J C01F 125.2(3) . .
C01F C00J K1 113.2(2) . 1_665
C01F C00J K3 116.6(2) . .
K0AA C00K K3 126.94(11) . .
C00R C00K K0AA 80.05(19) . .
C00R C00K K3 77.1(2) . .
C00R C00K C02F 125.8(3) . .
C00R C00K C014 108.4(3) . .
C02F C00K K0AA 114.4(2) . .
C02F C00K K3 117.9(2) . .
C014 C00K K0AA 71.04(19) . .
C014 C00K K3 71.96(19) . .
C014 C00K C02F 125.8(3) . .
K0AA C00L K00 131.30(11) . .
C00F C00L K00 76.97(18) . .
C00F C00L K0AA 77.47(18) . .
C00F C00L C00N 107.6(3) . .
C00F C00L C020 126.4(3) . .
C00N C00L K00 73.31(18) . .
C00N C00L K0AA 75.96(18) . .
C00N C00L C020 125.9(3) . .
C020 C00L K00 117.7(2) . .
C020 C00L K0AA 110.8(2) . .
C00P C00M P05 124.7(3) . .
C02L C00M P05 116.5(3) . .
C02L C00M C00P 118.7(3) . .
K0AA C00N K00 135.01(12) . .
C00L C00N K00 79.62(18) . .
C00L C00N K0AA 76.24(19) . .
C00L C00N C01Q 126.4(3) . .
C00T C00N K00 75.59(18) . .
C00T C00N K0AA 76.64(19) . .
C00T C00N C00L 108.0(3) . .
C00T C00N C01Q 125.3(3) . .
C01Q C00N K00 116.0(2) . .
C01Q C00N K0AA 108.9(2) . .
C01M C00O P06 124.1(3) . .
C01M C00O C01U 117.9(3) . .
C01U C00O P06 117.8(3) . .
C00M C00P H00P 119.8 . .
C016 C00P C00M 120.4(3) . .
C016 C00P H00P 119.8 . .
C00G C00Q H00A 108.3 . .
C00G C00Q H00B 108.3 . .
C00G C00Q C012 115.8(3) . .
H00A C00Q H00B 107.4 . .
C012 C00Q H00A 108.3 . .
C012 C00Q H00B 108.3 . .
K3 C00R K0AA 123.75(10) . .
C00K C00R K0AA 73.66(18) . .
C00K C00R K3 76.44(19) . .
C00K C00R C017 107.8(3) . .
C00K C00R C021 123.9(3) . .
C017 C00R K0AA 73.48(18) . .
C017 C00R K3 72.00(19) . .
C017 C00R C021 127.3(3) . .
C021 C00R K0AA 127.8(2) . .
C021 C00R K3 108.5(2) . .
C00E C00S H00C 108.7 . .
C00E C00S H00D 108.7 . .
C00F C00S C00E 114.4(3) . .
C00F C00S H00C 108.7 . .
C00F C00S H00D 108.7 . .
H00C C00S H00D 107.6 . .
K0AA C00T K00 135.43(11) . .
C00C C00T K00 78.70(18) . .
C00C C00T K0AA 77.28(18) . .
C00C C00T C01Z 125.7(3) . .
C00N C00T K00 77.09(18) . .
C00N C00T K0AA 75.84(19) . .
C00N C00T C00C 108.6(3) . .
C00N C00T C01Z 125.7(3) . .
C01Z C00T K00 110.4(2) . .
C01Z C00T K0AA 114.1(2) . .
C01P C00U P06 124.7(3) . .
C01P C00U C01R 118.8(3) . .
C01R C00U P06 116.3(3) . .
C01Y C00V H00V 119.8 . .
C01Y C00V C009 120.3(3) . .
C009 C00V H00V 119.8 . .
C00E C00W P06 118.8(2) . .
C00E C00W C01W 119.5(3) . .
C01W C00W P06 121.7(3) . .
K3 C00Y K1 135.74(12) . 1_665
C00J C00Y K1 76.70(19) . 1_665
C00J C00Y K3 81.14(18) . .
C00J C00Y C01E 108.2(3) . .
C00J C00Y C025 125.7(3) . .
C01E C00Y K1 77.19(19) . 1_665
C01E C00Y K3 74.07(18) . .
C01E C00Y C025 126.2(3) . .
C025 C00Y K1 112.6(2) . 1_665
C025 C00Y K3 111.5(2) . .
C00C C00Z H00E 108.7 . .
C00C C00Z H00F 108.7 . .
C00C C00Z C02O 114.4(3) . .
H00E C00Z H00F 107.6 . .
C02O C00Z H00E 108.7 . .
C02O C00Z H00F 108.7 . .
C2 C1 C6 118.3(3) . .
C2 C1 C7 118.6(3) . .
C6 C1 C7 123.0(3) . .
C00A C01A H01A 119.4 . .
C01N C01A C00A 121.3(3) . .
C01N C01A H01A 119.4 . .
C00H C01B H01B 119.9 . .
C01S C01B C00H 120.2(4) . .
C01S C01B H01B 119.9 . .
C01N C01C H01C 120.5 . .
C01N C01C C010 119.0(3) . .
C010 C01C H01C 120.5 . .
K3 C01E K1 136.72(12) . 1_665
C00I C01E K1 77.53(19) . 1_665
C00I C01E K3 79.80(18) . .
C00I C01E C00Y 108.2(3) . .
C00I C01E C01X 125.8(3) . .
C00Y C01E K1 75.38(18) . 1_665
C00Y C01E K3 77.47(18) . .
C00Y C01E C01X 126.0(3) . .
C01X C01E K1 114.1(2) . 1_665
C01X C01E K3 109.1(2) . .
C00J C01F H01D 108.7 . .
C00J C01F H01E 108.7 . .
C00J C01F C02M 114.0(3) . .
H01D C01F H01E 107.6 . .
C02M C01F H01D 108.7 . .
C02M C01F H01E 108.7 . .
K3 C01G K0AA 141.87(12) . .
C02W C01G K0AA 112.4(2) . .
C02W C01G K3 105.5(2) . .
C014 C01G K0AA 76.7(2) . .
C014 C01G K3 78.5(2) . .
C014 C01G C02W 124.2(3) . .
C014 C01G C017 108.4(3) . .
C017 C01G K0AA 82.2(2) . .
C017 C01G K3 78.78(19) . .
C017 C01G C02W 127.1(3) . .
C01T C01L H01L 120.0 . .
C01T C01L C01W 120.1(3) . .
C01W C01L H01L 120.0 . .
C00O C01M H01M 119.5 . .
C029 C01M C00O 121.0(3) . .
C029 C01M H01M 119.5 . .
C01A C01N H01N 119.9 . .
C01C C01N C01A 120.2(3) . .
C01C C01N H01N 119.9 . .
C02D C01O P008 124.5(3) . .
C02D C01O C02Z 118.2(3) . .
C02Z C01O P008 117.2(3) . .
C00U C01P H01P 119.9 . .
C02K C01P C00U 120.2(4) . .
C02K C01P H01P 119.9 . .
C00N C01Q H01F 108.9 . .
C00N C01Q H01G 108.9 . .
C00N C01Q C02A 113.4(3) . .
H01F C01Q H01G 107.7 . .
C02A C01Q H01F 108.9 . .
C02A C01Q H01G 108.9 . .
C00U C01R H01R 119.6 . .
C02E C01R C00U 120.7(4) . .
C02E C01R H01R 119.6 . .
C01B C01S H01S 120.3 . .
C01Y C01S C01B 119.5(3) . .
C01Y C01S H01S 120.3 . .
C01L C01T H01T 120.3 . .
C01L C01T C019 119.4(3) . .
C019 C01T H01T 120.3 . .
C00O C01U H01U 119.6 . .
C01V C01U C00O 120.9(3) . .
C01V C01U H01U 119.6 . .
C01U C01V H01V 119.8 . .
C023 C01V C01U 120.4(4) . .
C023 C01V H01V 119.8 . .
C00W C01W H01W 119.6 . .
C01L C01W C00W 120.8(3) . .
C01L C01W H01W 119.6 . .
C01E C01X H01H 108.4 . .
C01E C01X H01I 108.4 . .
H01H C01X H01I 107.5 . .
C038 C01X C01E 115.4(3) . .
C038 C01X H01H 108.4 . .
C038 C01X H01I 108.4 . .
C00V C01Y H01Y 119.7 . .
C01S C01Y C00V 120.5(3) . .
C01S C01Y H01Y 119.7 . .
C00T C01Z H01J 108.8 . .
C00T C01Z H01K 108.8 . .
C00T C01Z C03C 113.9(3) . .
H01J C01Z H01K 107.7 . .
C03C C01Z H01J 108.8 . .
C03C C01Z H01K 108.8 . .
C1 C2 H2 119.4 . .
C3 C2 C1 121.3(4) . .
C3 C2 H2 119.4 . .
C01Q C02A H02A 109.5 . .
C01Q C02A H02B 109.5 . .
C01Q C02A H02C 109.5 . .
H02A C02A H02B 109.5 . .
H02A C02A H02C 109.5 . .
H02B C02A H02C 109.5 . .
C02I C02B H02D 120.1 . .
C02I C02B C02V 119.9(3) . .
C02V C02B H02D 120.1 . .
C01O C02D H02E 119.7 . .
C01O C02D C037 120.6(4) . .
C037 C02D H02E 119.7 . .
C01R C02E H02F 120.1 . .
C01R C02E C030 119.9(4) . .
C030 C02E H02F 120.1 . .
C00K C02F H02G 108.6 . .
C00K C02F H02H 108.6 . .
C00K C02F C02G 114.6(3) . .
H02G C02F H02H 107.6 . .
C02G C02F H02G 108.6 . .
C02G C02F H02H 108.6 . .
C02F C02G H02I 109.5 . .
C02F C02G H02J 109.5 . .
C02F C02G H02K 109.5 . .
H02I C02G H02J 109.5 . .
H02I C02G H02K 109.5 . .
H02J C02G H02K 109.5 . .
C02B C02I H02L 120.2 . .
C028 C02I C02B 119.6(3) . .
C028 C02I H02L 120.2 . .
C01P C02K H02M 119.9 . .
C030 C02K C01P 120.2(4) . .
C030 C02K H02M 119.9 . .
C00M C02L H02N 119.7 . .
C00M C02L C03F 120.5(4) . .
C03F C02L H02N 119.7 . .
C01F C02M H02O 109.5 . .
C01F C02M H02P 109.5 . .
C01F C02M H02Q 109.5 . .
H02O C02M H02P 109.5 . .
H02O C02M H02Q 109.5 . .
H02P C02M H02Q 109.5 . .
C00Z C02O H02R 109.5 . .
C00Z C02O H02S 109.5 . .
C00Z C02O H02T 109.5 . .
H02R C02O H02S 109.5 . .
H02R C02O H02T 109.5 . .
H02S C02O H02T 109.5 . .
C03F C02P H02U 120.0 . .
C03F C02P C016 120.0(3) . .
C016 C02P H02U 120.0 . .
H02V C02U H02W 107.6 . .
C03K C02U H02V 108.7 . .
C03K C02U H02W 108.7 . .
C017 C02U H02V 108.7 . .
C017 C02U H02W 108.7 . .
C017 C02U C03K 114.3(3) . .
C02B C02V H02X 119.3 . .
C02B C02V C018 121.3(3) . .
C018 C02V H02X 119.3 . .
C01G C02W H02Y 108.9 . .
C01G C02W H 108.9 . .
C01G C02W C03D 113.3(3) . .
H02Y C02W H 107.7 . .
C03D C02W H02Y 108.9 . .
C03D C02W H 108.9 . .
C03L C02Y H02Z 120.2 . .
C027 C02Y H02Z 120.2 . .
C027 C02Y C03L 119.6(4) . .
C01O C02Z H02 119.8 . .
C03I C02Z C01O 120.5(4) . .
C03I C02Z H02 119.8 . .
C2 C3 H3 120.0 . .
C4 C3 C2 120.1(4) . .
C4 C3 H3 120.0 . .
C01Z C03C H03A 109.5 . .
C01Z C03C H03B 109.5 . .
C01Z C03C H03C 109.5 . .
H03A C03C H03B 109.5 . .
H03A C03C H03C 109.5 . .
H03B C03C H03C 109.5 . .
C02W C03D H03D 109.5 . .
C02W C03D H03E 109.5 . .
C02W C03D H03F 109.5 . .
H03D C03D H03E 109.5 . .
H03D C03D H03F 109.5 . .
H03E C03D H03F 109.5 . .
C03G C03E H03G 119.9 . .
C03G C03E C033 120.2(4) . .
C033 C03E H03G 119.9 . .
C02L C03F H03H 119.9 . .
C02P C03F C02L 120.2(4) . .
C02P C03F H03H 119.9 . .
C03E C03G H03I 119.7 . .
C03E C03G C03L 120.5(4) . .
C03L C03G H03I 119.7 . .
H03J C03H H03K 107.4 . .
C03Q C03H H03J 108.2 . .
C03Q C03H H03K 108.2 . .
C03Q C03H C014 116.2(4) . .
C014 C03H H03J 108.2 . .
C014 C03H H03K 108.2 . .
C02Z C03I H03L 119.6 . .
C03M C03I C02Z 120.8(4) . .
C03M C03I H03L 119.6 . .
C02U C03K H03M 109.5 . .
C02U C03K H03N 109.5 . .
C02U C03K H03O 109.5 . .
H03M C03K H03N 109.5 . .
H03M C03K H03O 109.5 . .
H03N C03K H03O 109.5 . .
C02Y C03L H03P 120.1 . .
C03G C03L C02Y 119.8(5) . .
C03G C03L H03P 120.1 . .
C03I C03M H03Q 120.3 . .
C03I C03M C037 119.5(4) . .
C037 C03M H03Q 120.3 . .
H03R C03O H03S 109.5 . .
H03R C03O H03T 109.5 . .
H03S C03O H03T 109.5 . .
C020 C03O H03R 109.5 . .
C020 C03O H03S 109.5 . .
C020 C03O H03T 109.5 . .
C03H C03Q H03U 109.5 . .
C03H C03Q H03V 109.5 . .
C03H C03Q H03W 109.5 . .
H03U C03Q H03V 109.5 . .
H03U C03Q H03W 109.5 . .
H03V C03Q H03W 109.5 . .
H03X C03R H03Y 109.5 . .
H03X C03R HA 109.5 . .
H03Y C03R HA 109.5 . .
C022 C03R H03X 109.5 . .
C022 C03R H03Y 109.5 . .
C022 C03R HA 109.5 . .
C3 C4 H4 120.0 . .
C3 C4 C5 119.9(4) . .
C5 C4 H4 120.0 . .
C4 C5 H5 119.5 . .
C4 C5 C6 121.0(4) . .
C6 C5 H5 119.5 . .
C1 C6 P1 119.5(3) . .
C1 C6 C5 119.3(3) . .
C5 C6 P1 121.2(3) . .
C1 C7 H7A 108.3 . .
C1 C7 H7B 108.3 . .
H7A C7 H7B 107.4 . .
C8 C7 C1 115.8(3) . .
C8 C7 H7A 108.3 . .
C8 C7 H7B 108.3 . .
K00 C8 K1 130.84(11) . .
C7 C8 K00 111.7(2) . .
C7 C8 K1 117.3(2) . .
C9 C8 K00 77.81(19) . .
C9 C8 K1 75.81(18) . .
C9 C8 C7 126.9(3) . .
C9 C8 C12 108.7(3) . .
C12 C8 K00 76.1(2) . .
C12 C8 K1 74.21(19) . .
C12 C8 C7 124.4(3) . .
C00H C009 P05 124.7(3) . .
C00H C009 C00V 118.6(3) . .
C00V C009 P05 116.7(3) . .
K00 C9 K1 130.19(11) . .
C8 C9 K00 75.00(19) . .
C8 C9 K1 77.36(18) . .
C8 C9 C10 107.5(3) . .
C8 C9 C31 126.7(3) . .
C10 C9 K00 76.63(18) . .
C10 C9 K1 73.31(18) . .
C10 C9 C31 125.9(3) . .
C31 C9 K00 114.1(2) . .
C31 C9 K1 115.7(2) . .
C00B C010 C01C 122.0(3) . .
C00B C010 H010 119.0 . .
C01C C010 H010 119.0 . .
K1 C10 K00 133.19(12) . .
C9 C10 K00 76.20(18) . .
C9 C10 K1 79.30(18) . .
C9 C10 C11 108.1(3) . .
C9 C10 C29 126.4(3) . .
C11 C10 K00 75.62(19) . .
C11 C10 K1 75.05(19) . .
C11 C10 C29 125.4(3) . .
C29 C10 K00 112.8(2) . .
C29 C10 K1 113.9(2) . .
K1 C11 K00 135.18(12) . .
C10 C11 K00 77.10(19) . .
C10 C11 K1 76.99(19) . .
C10 C11 C27 127.1(3) . .
C12 C11 K00 75.4(2) . .
C12 C11 K1 78.8(2) . .
C12 C11 C10 108.0(3) . .
C12 C11 C27 124.7(3) . .
C27 C11 K00 116.9(2) . .
C27 C11 K1 107.9(2) . .
C018 C012 C00Q 122.8(3) . .
C028 C012 C00Q 118.4(3) . .
C028 C012 C018 118.7(3) . .
K00 C12 K1 133.41(13) . .
C8 C12 K00 76.4(2) . .
C8 C12 K1 78.7(2) . .
C8 C12 C25 126.4(3) . .
C11 C12 K00 77.4(2) . .
C11 C12 K1 73.7(2) . .
C11 C12 C8 107.7(3) . .
C11 C12 C25 125.8(3) . .
C25 C12 K00 110.3(3) . .
C25 C12 K1 116.2(3) . .
C14 C13 P1 124.4(3) . .
C14 C13 C18 117.7(3) . .
C18 C13 P1 117.9(3) . .
K0AA C014 K3 137.78(12) . .
C00K C014 K0AA 81.8(2) . .
C00K C014 K3 81.1(2) . .
C00K C014 C03H 125.5(3) . .
C01G C014 K0AA 75.4(2) . .
C01G C014 K3 73.74(19) . .
C01G C014 C00K 107.9(3) . .
C01G C014 C03H 126.5(3) . .
C03H C014 K0AA 112.4(2) . .
C03H C014 K3 109.0(2) . .
C13 C14 H14 119.4 . .
C13 C14 C15 121.1(4) . .
C15 C14 H14 119.4 . .
C14 C15 H15 120.0 . .
C16 C15 C14 120.1(4) . .
C16 C15 H15 120.0 . .
C00P C016 H016 120.0 . .
C02P C016 C00P 120.1(3) . .
C02P C016 H016 120.0 . .
C15 C16 H16 120.1 . .
C17 C16 C15 119.8(4) . .
C17 C16 H16 120.1 . .
C16 C17 H17 120.1 . .
C16 C17 C18 119.7(4) . .
C18 C17 H17 120.1 . .
K3 C017 K0AA 131.22(12) . .
C00R C017 K0AA 80.03(19) . .
C00R C017 K3 80.93(19) . .
C00R C017 C02U 127.2(3) . .
C01G C017 K0AA 70.44(19) . .
C01G C017 K3 73.3(2) . .
C01G C017 C00R 107.5(3) . .
C01G C017 C02U 125.3(3) . .
C02U C017 K0AA 117.1(2) . .
C02U C017 K3 110.2(2) . .
C13 C18 H18 119.2 . .
C17 C18 C13 121.6(4) . .
C17 C18 H18 119.2 . .
C02V C018 P008 122.0(3) . .
C02V C018 C012 118.7(3) . .
C012 C018 P008 119.2(2) . .
C00E C019 H019 119.2 . .
C01T C019 C00E 121.7(3) . .
C01T C019 H019 119.2 . .
C20 C19 P1 117.1(3) . .
C24 C19 P1 124.5(3) . .
C24 C19 C20 118.4(4) . .
C19 C20 H20 119.7 . .
C21 C20 C19 120.5(4) . .
C21 C20 H20 119.7 . .
C00L C020 H0AA 108.2 . .
C00L C020 HB 108.2 . .
C03O C020 C00L 116.3(3) . .
C03O C020 H0AA 108.2 . .
C03O C020 HB 108.2 . .
H0AA C020 HB 107.4 . .
C00B C021 H1AA 107.0 . .
C00B C021 HC 107.0 . .
C00R C021 C00B 121.4(3) . .
C00R C021 H1AA 107.0 . .
C00R C021 HC 107.0 . .
H1AA C021 HC 106.7 . .
C20 C21 H21 120.0 . .
C22 C21 C20 120.0(4) . .
C22 C21 H21 120.0 . .
C21 C22 H22 120.0 . .
C23 C22 C21 120.1(4) . .
C23 C22 H22 120.0 . .
C00I C022 C03R 114.9(3) . .
C00I C022 H2AA 108.5 . .
C00I C022 HD 108.5 . .
C03R C022 H2AA 108.5 . .
C03R C022 HD 108.5 . .
H2AA C022 HD 107.5 . .
C22 C23 H23 119.8 . .
C22 C23 C24 120.3(4) . .
C24 C23 H23 119.8 . .
C01V C023 H023 120.2 . .
C01V C023 C029 119.5(3) . .
C029 C023 H023 120.2 . .
C19 C24 C23 120.6(4) . .
C19 C24 H24 119.7 . .
C23 C24 H24 119.7 . .
C00Y C025 H3AA 108.5 . .
C00Y C025 HE 108.5 . .
H3AA C025 HE 107.5 . .
C036 C025 C00Y 115.0(3) . .
C036 C025 H3AA 108.5 . .
C036 C025 HE 108.5 . .
C12 C25 H25A 107.9 . .
C12 C25 H25B 107.9 . .
H25A C25 H25B 107.2 . .
C26 C25 C12 117.5(4) . .
C26 C25 H25A 107.9 . .
C26 C25 H25B 107.9 . .
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 . .
C11 C27 H27A 108.2 . .
C11 C27 H27B 108.2 . .
H27A C27 H27B 107.4 . .
C28 C27 C11 116.2(3) . .
C28 C27 H27A 108.2 . .
C28 C27 H27B 108.2 . .
C02Y C027 P008 124.9(3) . .
C02Y C027 C033 119.0(4) . .
C033 C027 P008 116.1(3) . .
C27 C28 H28A 109.5 . .
C27 C28 H28B 109.5 . .
C27 C28 H28C 109.5 . .
H28A C28 H28B 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
C02I C028 C012 121.8(3) . .
C02I C028 H028 119.1 . .
C012 C028 H028 119.1 . .
C01M C029 C023 120.3(4) . .
C01M C029 H029 119.9 . .
C023 C029 H029 119.9 . .
C10 C29 H29A 108.6 . .
C10 C29 H29B 108.6 . .
C10 C29 C30 114.7(3) . .
H29A C29 H29B 107.6 . .
C30 C29 H29A 108.6 . .
C30 C29 H29B 108.6 . .
C02E C030 H030 119.9 . .
C02K C030 C02E 120.1(4) . .
C02K C030 H030 119.9 . .
C29 C30 H30A 109.5 . .
C29 C30 H30B 109.5 . .
C29 C30 H30C 109.5 . .
H30A C30 H30B 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
C9 C31 H31A 108.5 . .
C9 C31 H31B 108.5 . .
C9 C31 C32 115.1(3) . .
H31A C31 H31B 107.5 . .
C32 C31 H31A 108.5 . .
C32 C31 H31B 108.5 . .
C31 C32 H32A 109.5 . .
C31 C32 H32B 109.5 . .
C31 C32 H32C 109.5 . .
H32A C32 H32B 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
C03E C033 C027 120.8(4) . .
C03E C033 H033 119.6 . .
C027 C033 H033 119.6 . .
C025 C036 H03Z 109.5 . .
C025 C036 HF 109.5 . .
C025 C036 HG 109.5 . .
H03Z C036 HF 109.5 . .
H03Z C036 HG 109.5 . .
HF C036 HG 109.5 . .
C02D C037 H037 119.8 . .
C03M C037 C02D 120.3(4) . .
C03M C037 H037 119.8 . .
C01X C038 H03 109.5 . .
C01X C038 HH 109.5 . .
C01X C038 HI 109.5 . .
H03 C038 HH 109.5 . .
H03 C038 HI 109.5 . .
HH C038 HI 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
K00 C00C 3.038(3) .
K00 C00F 3.087(3) .
K00 C00L 3.080(3) .
K00 C00N 2.999(3) .
K00 C00T 2.980(3) .
K00 C8 2.995(3) .
K00 C9 3.031(3) .
K00 C10 3.037(3) .
K00 C11 3.018(3) .
K00 C12 2.992(4) .
K0AA C00C 2.999(3) .
K0AA C00F 2.999(3) .
K0AA C00K 3.066(3) .
K0AA C00L 2.967(3) .
K0AA C00N 2.964(3) .
K0AA C00R 3.147(3) .
K0AA C00T 2.974(3) .
K0AA C01G 2.914(4) .
K0AA C014 2.930(4) .
K0AA C017 3.064(3) .
K1 C00G 3.028(3) 1_445
K1 C00I 3.039(3) 1_445
K1 C00J 2.998(3) 1_445
K1 C00Y 2.988(3) 1_445
K1 C01E 3.011(3) 1_445
K1 C8 3.063(3) .
K1 C9 3.044(3) .
K1 C10 2.967(3) .
K1 C11 2.942(4) .
K1 C12 3.006(4) .
K3 C00G 3.066(3) .
K3 C00I 2.969(3) .
K3 C00J 3.039(3) .
K3 C00K 3.085(4) .
K3 C00R 3.093(3) .
K3 C00Y 2.914(3) .
K3 C01E 2.871(3) .
K3 C01G 2.909(3) .
K3 C014 2.969(4) .
K3 C017 2.978(4) .
P1 C6 1.837(4) .
P1 C13 1.841(4) .
P1 C19 1.838(4) .
P05 C00A 1.848(3) .
P05 C00M 1.839(3) .
P05 C009 1.846(3) .
P06 C00O 1.832(3) .
P06 C00U 1.828(4) .
P06 C00W 1.838(4) .
P008 C01O 1.831(4) .
P008 C018 1.842(3) .
P008 C027 1.832(4) .
C00A C00B 1.410(4) .
C00A C01A 1.389(5) .
C00B C010 1.387(4) .
C00B C021 1.526(5) .
C00C C00F 1.424(4) .
C00C C00T 1.416(4) .
C00C C00Z 1.509(5) .
C00E C00S 1.522(4) .
C00E C00W 1.399(5) .
C00E C019 1.392(5) .
C00F C00L 1.420(4) .
C00F C00S 1.522(4) .
C00G C00I 1.425(5) .
C00G C00J 1.423(5) .
C00G C00Q 1.517(4) .
C00H H00H 0.9300 .
C00H C01B 1.390(5) .
C00H C009 1.381(5) .
C00I C01E 1.422(5) .
C00I C022 1.502(5) .
C00J C00Y 1.420(5) .
C00J C01F 1.510(5) .
C00K C00R 1.415(5) .
C00K C02F 1.508(5) .
C00K C014 1.416(5) .
C00L C00N 1.425(4) .
C00L C020 1.521(5) .
C00M C00P 1.394(5) .
C00M C02L 1.383(5) .
C00N C00T 1.412(5) .
C00N C01Q 1.506(5) .
C00O C01M 1.393(5) .
C00O C01U 1.397(5) .
C00P H00P 0.9300 .
C00P C016 1.390(5) .
C00Q H00A 0.9700 .
C00Q H00B 0.9700 .
C00Q C012 1.518(5) .
C00R C017 1.426(5) .
C00R C021 1.502(4) .
C00S H00C 0.9700 .
C00S H00D 0.9700 .
C00T C01Z 1.512(5) .
C00U C01P 1.387(5) .
C00U C01R 1.396(5) .
C00V H00V 0.9300 .
C00V C01Y 1.385(5) .
C00V C009 1.398(5) .
C00W C01W 1.400(4) .
C00Y C01E 1.422(5) .
C00Y C025 1.507(5) .
C00Z H00E 0.9700 .
C00Z H00F 0.9700 .
C00Z C02O 1.532(5) .
C1 C2 1.399(5) .
C1 C6 1.401(5) .
C1 C7 1.525(5) .
C01A H01A 0.9300 .
C01A C01N 1.385(5) .
C01B H01B 0.9300 .
C01B C01S 1.382(5) .
C01C H01C 0.9300 .
C01C C01N 1.373(5) .
C01C C010 1.390(5) .
C01E C01X 1.508(5) .
C01F H01D 0.9700 .
C01F H01E 0.9700 .
C01F C02M 1.525(5) .
C01G C02W 1.515(5) .
C01G C014 1.411(5) .
C01G C017 1.422(5) .
C01L H01L 0.9300 .
C01L C01T 1.379(5) .
C01L C01W 1.381(5) .
C01M H01M 0.9300 .
C01M C029 1.384(5) .
C01N H01N 0.9300 .
C01O C02D 1.387(5) .
C01O C02Z 1.388(6) .
C01P H01P 0.9300 .
C01P C02K 1.385(5) .
C01Q H01F 0.9700 .
C01Q H01G 0.9700 .
C01Q C02A 1.535(5) .
C01R H01R 0.9300 .
C01R C02E 1.375(6) .
C01S H01S 0.9300 .
C01S C01Y 1.379(5) .
C01T H01T 0.9300 .
C01T C019 1.390(5) .
C01U H01U 0.9300 .
C01U C01V 1.387(5) .
C01V H01V 0.9300 .
C01V C023 1.375(5) .
C01W H01W 0.9300 .
C01X H01H 0.9700 .
C01X H01I 0.9700 .
C01X C038 1.485(5) .
C01Y H01Y 0.9300 .
C01Z H01J 0.9700 .
C01Z H01K 0.9700 .
C01Z C03C 1.520(5) .
C2 H2 0.9300 .
C2 C3 1.393(5) .
C02A H02A 0.9600 .
C02A H02B 0.9600 .
C02A H02C 0.9600 .
C02B H02D 0.9300 .
C02B C02I 1.384(5) .
C02B C02V 1.386(5) .
C02D H02E 0.9300 .
C02D C037 1.388(5) .
C02E H02F 0.9300 .
C02E C030 1.381(6) .
C02F H02G 0.9700 .
C02F H02H 0.9700 .
C02F C02G 1.526(5) .
C02G H02I 0.9600 .
C02G H02J 0.9600 .
C02G H02K 0.9600 .
C02I H02L 0.9300 .
C02I C028 1.380(5) .
C02K H02M 0.9300 .
C02K C030 1.378(6) .
C02L H02N 0.9300 .
C02L C03F 1.391(5) .
C02M H02O 0.9600 .
C02M H02P 0.9600 .
C02M H02Q 0.9600 .
C02O H02R 0.9600 .
C02O H02S 0.9600 .
C02O H02T 0.9600 .
C02P H02U 0.9300 .
C02P C03F 1.375(6) .
C02P C016 1.375(5) .
C02U H02V 0.9700 .
C02U H02W 0.9700 .
C02U C03K 1.523(6) .
C02U C017 1.496(5) .
C02V H02X 0.9300 .
C02V C018 1.400(5) .
C02W H02Y 0.9700 .
C02W H 0.9700 .
C02W C03D 1.553(6) .
C02Y H02Z 0.9300 .
C02Y C03L 1.416(6) .
C02Y C027 1.364(6) .
C02Z H02 0.9300 .
C02Z C03I 1.382(6) .
C3 H3 0.9300 .
C3 C4 1.368(6) .
C03C H03A 0.9600 .
C03C H03B 0.9600 .
C03C H03C 0.9600 .
C03D H03D 0.9600 .
C03D H03E 0.9600 .
C03D H03F 0.9600 .
C03E H03G 0.9300 .
C03E C03G 1.350(7) .
C03E C033 1.377(6) .
C03F H03H 0.9300 .
C03G H03I 0.9300 .
C03G C03L 1.384(7) .
C03H H03J 0.9700 .
C03H H03K 0.9700 .
C03H C03Q 1.451(6) .
C03H C014 1.518(5) .
C03I H03L 0.9300 .
C03I C03M 1.369(7) .
C03K H03M 0.9600 .
C03K H03N 0.9600 .
C03K H03O 0.9600 .
C03L H03P 0.9300 .
C03M H03Q 0.9300 .
C03M C037 1.370(7) .
C03O H03R 0.9600 .
C03O H03S 0.9600 .
C03O H03T 0.9600 .
C03O C020 1.479(6) .
C03Q H03U 0.9600 .
C03Q H03V 0.9600 .
C03Q H03W 0.9600 .
C03R H03X 0.9600 .
C03R H03Y 0.9600 .
C03R HA 0.9600 .
C03R C022 1.559(6) .
C4 H4 0.9300 .
C4 C5 1.379(5) .
C5 H5 0.9300 .
C5 C6 1.408(5) .
C7 H7A 0.9700 .
C7 H7B 0.9700 .
C7 C8 1.518(4) .
C8 C9 1.417(5) .
C8 C12 1.425(5) .
C9 C10 1.425(4) .
C9 C31 1.512(5) .
C010 H010 0.9300 .
C10 C11 1.428(5) .
C10 C29 1.500(5) .
C11 C12 1.417(5) .
C11 C27 1.514(5) .
C012 C018 1.414(5) .
C012 C028 1.397(5) .
C12 C25 1.509(5) .
C13 C14 1.378(5) .
C13 C18 1.391(5) .
C14 H14 0.9300 .
C14 C15 1.387(6) .
C15 H15 0.9300 .
C15 C16 1.386(6) .
C016 H016 0.9300 .
C16 H16 0.9300 .
C16 C17 1.364(6) .
C17 H17 0.9300 .
C17 C18 1.388(5) .
C18 H18 0.9300 .
C019 H019 0.9300 .
C19 C20 1.389(5) .
C19 C24 1.384(5) .
C20 H20 0.9300 .
C20 C21 1.386(6) .
C020 H0AA 0.9700 .
C020 HB 0.9700 .
C021 H1AA 0.9700 .
C021 HC 0.9700 .
C21 H21 0.9300 .
C21 C22 1.377(7) .
C22 H22 0.9300 .
C22 C23 1.361(6) .
C022 H2AA 0.9700 .
C022 HD 0.9700 .
C23 H23 0.9300 .
C23 C24 1.388(6) .
C023 H023 0.9300 .
C023 C029 1.386(5) .
C24 H24 0.9300 .
C025 H3AA 0.9700 .
C025 HE 0.9700 .
C025 C036 1.505(5) .
C25 H25A 0.9700 .
C25 H25B 0.9700 .
C25 C26 1.453(7) .
C26 H26A 0.9600 .
C26 H26B 0.9600 .
C26 H26C 0.9600 .
C27 H27A 0.9700 .
C27 H27B 0.9700 .
C27 C28 1.484(6) .
C027 C033 1.407(5) .
C28 H28A 0.9600 .
C28 H28B 0.9600 .
C28 H28C 0.9600 .
C028 H028 0.9300 .
C029 H029 0.9300 .
C29 H29A 0.9700 .
C29 H29B 0.9700 .
C29 C30 1.535(5) .
C030 H030 0.9300 .
C30 H30A 0.9600 .
C30 H30B 0.9600 .
C30 H30C 0.9600 .
C31 H31A 0.9700 .
C31 H31B 0.9700 .
C31 C32 1.526(5) .
C32 H32A 0.9600 .
C32 H32B 0.9600 .
C32 H32C 0.9600 .
C033 H033 0.9300 .
C036 H03Z 0.9600 .
C036 HF 0.9600 .
C036 HG 0.9600 .
C037 H037 0.9300 .
C038 H03 0.9600 .
C038 HH 0.9600 .
C038 HI 0.9600 .
