#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/04/4100444.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_4100444
_journal_name_full               'Journal of the American Chemical Society'
_journal_year                    2005
_chemical_formula_sum            'C147.5 H185.5 Cl34.5 F18 N3 O30 P3'
_chemical_formula_weight         4138.42
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                104.281(2)
_cell_angle_beta                 94.969(2)
_cell_angle_gamma                101.353(2)
_cell_formula_units_Z            2
_cell_length_a                   13.9833(15)
_cell_length_b                   27.405(3)
_cell_length_c                   27.411(3)
_cell_measurement_temperature    294(2)
_cell_volume                     9878.8(18)
_diffrn_ambient_temperature      294(2)
_exptl_crystal_density_diffrn    1.391
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_formula_sum        'C147.50 H185.50 Cl34.50 F18 N3 O30 P3'
_cod_database_code               4100444
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.5753(5) 0.6439(3) 0.5476(3) 0.057(2) Uani 1 1 d . . .
O2 O 0.4652(6) 0.6557(3) 0.4622(3) 0.091(3) Uani 1 1 d . . .
O3 O 0.4436(6) 0.6207(3) 0.3546(3) 0.089(3) Uani 1 1 d . . .
O4 O 0.5166(7) 0.5335(3) 0.3063(3) 0.099(3) Uani 1 1 d . . .
O5 O 0.6475(8) 0.4907(4) 0.3349(4) 0.125(4) Uani 1 1 d . . .
O6 O 0.8367(7) 0.5376(4) 0.4041(3) 0.118(4) Uani 1 1 d . . .
O7 O 0.8865(6) 0.6127(3) 0.5002(3) 0.097(3) Uani 1 1 d . . .
O8 O 0.7648(5) 0.6619(3) 0.5648(3) 0.063(2) Uani 1 1 d . . .
O9 O 0.5808(5) 0.9737(2) 0.7192(2) 0.0515(19) Uani 1 1 d . . .
O10 O 0.4523(5) 0.9798(3) 0.6360(3) 0.072(2) Uani 1 1 d . . .
O11 O 0.4273(6) 1.0555(4) 0.5855(3) 0.093(3) Uani 1 1 d . . .
O12 O 0.5046(6) 1.1663(3) 0.6287(3) 0.093(3) Uani 1 1 d . . .
O13 O 0.6529(7) 1.2120(3) 0.6980(3) 0.099(3) Uani 1 1 d . . .
O14 O 0.8365(7) 1.1853(4) 0.7286(4) 0.124(3) Uani 1 1 d . . .
O15 O 0.8981(6) 1.0928(4) 0.7396(4) 0.106(3) Uani 1 1 d . . .
O16 O 0.7693(5) 0.9952(3) 0.7334(3) 0.071(2) Uani 1 1 d . . .
O17 O 0.5686(6) 0.7275(3) 0.8649(3) 0.083(3) Uani 1 1 d . . .
O18 O 0.4348(8) 0.7729(4) 0.9219(4) 0.129(4) Uani 1 1 d . . .
O19 O 0.4054(9) 0.7945(5) 1.0216(4) 0.149(4) Uani 1 1 d . . .
O20 O 0.4875(7) 0.7414(5) 1.0870(4) 0.133(4) Uani 1 1 d . . .
O21 O 0.6457(7) 0.7084(4) 1.0984(4) 0.125(4) Uani 1 1 d . . .
O22 O 0.8297(7) 0.7349(4) 1.0606(3) 0.115(4) Uani 1 1 d . . .
O23 O 0.8798(6) 0.7477(4) 0.9647(3) 0.095(3) Uani 1 1 d . . .
O24 O 0.7615(6) 0.7434(3) 0.8757(3) 0.072(2) Uani 1 1 d . . .
O25 O 0.8644(11) 0.7970(4) 0.4156(5) 0.229(7) Uani 1 1 d D . .
O26 O 0.8337(8) 1.0331(4) 0.5015(3) 0.156(5) Uani 1 1 d D . .
O27 O 0.8500(6) 1.1368(3) 0.9566(2) 0.097(3) Uani 1 1 d D . .
O28 O 0.9137(6) 0.9571(3) 1.0597(2) 0.104(3) Uani 1 1 d D . .
O29 O 0.7342(11) 0.5116(5) 0.8388(5) 0.219(7) Uani 1 1 d D . .
O30 O 0.8206(8) 0.4495(5) 0.6020(4) 0.173(5) Uani 1 1 d D . .
N1 N 0.6816(6) 0.5843(3) 0.4659(3) 0.064(3) Uani 1 1 d . . .
H1A H 0.7444 0.5819 0.4638 0.076 Uiso 1 1 calc R . .
H1B H 0.6809 0.6077 0.4953 0.076 Uiso 1 1 calc R . .
N2 N 0.6880(6) 1.0878(3) 0.7189(3) 0.065(3) Uani 1 1 d . . .
H2A H 0.7478 1.1087 0.7221 0.079 Uiso 1 1 calc R . .
H2B H 0.6969 1.0567 0.7212 0.079 Uiso 1 1 calc R . .
N3 N 0.6735(7) 0.7268(4) 0.9753(4) 0.087(3) Uani 1 1 d . . .
H3B H 0.6850 0.7308 0.9446 0.104 Uiso 1 1 calc R . .
H3C H 0.7318 0.7292 0.9936 0.104 Uiso 1 1 calc R . .
C1 C 0.5710(7) 0.7850(4) 0.7039(4) 0.044(3) Uiso 1 1 d . . .
C2 C 0.6186(8) 0.7539(4) 0.6621(4) 0.053(3) Uiso 1 1 d . . .
C3 C 0.5692(9) 0.7134(4) 0.6223(4) 0.066(3) Uiso 1 1 d . . .
H3A H 0.5007 0.7064 0.6169 0.079 Uiso 1 1 calc R . .
C4 C 0.6162(8) 0.6826(4) 0.5898(4) 0.049(3) Uiso 1 1 d . . .
C5 C 0.7208(8) 0.6955(4) 0.5991(4) 0.054(3) Uiso 1 1 d . . .
C6 C 0.7726(8) 0.7355(4) 0.6389(4) 0.052(3) Uiso 1 1 d . . .
H6A H 0.8410 0.7423 0.6449 0.062 Uiso 1 1 calc R . .
C7 C 0.7216(7) 0.7658(4) 0.6700(4) 0.045(3) Uiso 1 1 d . . .
C8 C 0.7717(8) 0.8090(4) 0.7206(4) 0.058(3) Uiso 1 1 d . . .
C9 C 0.6189(9) 0.8422(4) 0.7083(4) 0.063(3) Uiso 1 1 d . . .
C10 C 0.5700(8) 0.8819(4) 0.7093(3) 0.049(3) Uiso 1 1 d . . .
H10A H 0.5015 0.8748 0.7046 0.058 Uiso 1 1 calc R . .
C11 C 0.6220(8) 0.9309(4) 0.7169(4) 0.055(3) Uiso 1 1 d . . .
C12 C 0.7222(9) 0.9424(5) 0.7238(4) 0.068(3) Uiso 1 1 d . . .
C13 C 0.7788(8) 0.9058(4) 0.7235(4) 0.057(3) Uiso 1 1 d . . .
H13A H 0.8473 0.9136 0.7276 0.069 Uiso 1 1 calc R . .
C14 C 0.7207(8) 0.8556(4) 0.7161(4) 0.057(3) Uiso 1 1 d . . .
C15 C 0.6168(8) 0.7757(4) 0.7530(4) 0.048(3) Uiso 1 1 d . . .
C16 C 0.5646(8) 0.7567(4) 0.7878(4) 0.055(3) Uiso 1 1 d . . .
H16A H 0.4963 0.7515 0.7838 0.066 Uiso 1 1 calc R . .
C17 C 0.6141(9) 0.7454(4) 0.8287(5) 0.066(3) Uiso 1 1 d . . .
C18 C 0.7183(9) 0.7577(4) 0.8352(4) 0.065(3) Uiso 1 1 d . . .
C19 C 0.7738(9) 0.7781(4) 0.8040(4) 0.060(3) Uiso 1 1 d . . .
H19A H 0.8423 0.7867 0.8100 0.072 Uiso 1 1 calc R . .
C20 C 0.7173(8) 0.7856(4) 0.7604(4) 0.054(3) Uiso 1 1 d . . .
C21 C 0.4593(7) 0.7728(4) 0.6952(4) 0.053(3) Uiso 1 1 d . . .
H21A H 0.4369 0.7798 0.6641 0.079 Uiso 1 1 calc R . .
H21B H 0.4360 0.7939 0.7230 0.079 Uiso 1 1 calc R . .
H21C H 0.4342 0.7370 0.6931 0.079 Uiso 1 1 calc R . .
C22 C 0.8803(7) 0.8208(4) 0.7266(4) 0.057(3) Uiso 1 1 d . . .
H22A H 0.9032 0.7905 0.7290 0.086 Uiso 1 1 calc R . .
H22B H 0.9063 0.8482 0.7569 0.086 Uiso 1 1 calc R . .
H22C H 0.9021 0.8312 0.6977 0.086 Uiso 1 1 calc R . .
C23 C 0.4726(8) 0.6288(4) 0.5359(4) 0.060(3) Uiso 1 1 d . . .
H23A H 0.4445 0.6302 0.5672 0.072 Uiso 1 1 calc R . .
H23B H 0.4546 0.5933 0.5152 0.072 Uiso 1 1 calc R . .
C24 C 0.4302(10) 0.6611(5) 0.5089(5) 0.080(4) Uiso 1 1 d . . .
H24A H 0.3588 0.6504 0.5036 0.096 Uiso 1 1 calc R . .
H24B H 0.4490 0.6970 0.5287 0.096 Uiso 1 1 calc R . .
C25 C 0.4190(11) 0.6785(5) 0.4285(5) 0.103(5) Uiso 1 1 d . . .
H25A H 0.4238 0.7147 0.4455 0.124 Uiso 1 1 calc R . .
H25B H 0.3496 0.6616 0.4200 0.124 Uiso 1 1 calc R . .
C26 C 0.4622(12) 0.6750(6) 0.3828(6) 0.127(6) Uiso 1 1 d . . .
H26A H 0.5326 0.6895 0.3909 0.152 Uiso 1 1 calc R . .
H26B H 0.4337 0.6943 0.3625 0.152 Uiso 1 1 calc R . .
C27 C 0.4752(11) 0.6129(5) 0.3085(5) 0.101(5) Uiso 1 1 d . . .
H27A H 0.5457 0.6266 0.3126 0.121 Uiso 1 1 calc R . .
H27B H 0.4429 0.6306 0.2877 0.121 Uiso 1 1 calc R . .
C28 C 0.4512(13) 0.5564(6) 0.2835(6) 0.132(6) Uiso 1 1 d . . .
H28A H 0.3842 0.5413 0.2870 0.158 Uiso 1 1 calc R . .
H28B H 0.4564 0.5504 0.2476 0.158 Uiso 1 1 calc R . .
C29 C 0.4871(9) 0.4824(3) 0.2983(4) 0.100(5) Uiso 1 1 d G . .
C30 C 0.3922(8) 0.4532(5) 0.2790(3) 0.114(5) Uiso 1 1 d G . .
H30A H 0.3448 0.4686 0.2670 0.137 Uiso 1 1 calc R . .
C31 C 0.3681(7) 0.4012(4) 0.2776(4) 0.159(7) Uiso 1 1 d G . .
H31A H 0.3046 0.3817 0.2646 0.191 Uiso 1 1 calc R . .
C32 C 0.4390(10) 0.3782(3) 0.2955(4) 0.150(6) Uiso 1 1 d G . .
H32A H 0.4229 0.3434 0.2946 0.180 Uiso 1 1 calc R . .
C33 C 0.5339(8) 0.4074(5) 0.3148(4) 0.132(6) Uiso 1 1 d G . .
H33A H 0.5813 0.3920 0.3268 0.158 Uiso 1 1 calc R . .
C34 C 0.5580(6) 0.4594(4) 0.3162(4) 0.098(5) Uiso 1 1 d G . .
C35 C 0.7309(13) 0.4709(6) 0.3372(6) 0.122(5) Uiso 1 1 d . . .
H35A H 0.7316 0.4480 0.3041 0.147 Uiso 1 1 calc R . .
H35B H 0.7257 0.4501 0.3612 0.147 Uiso 1 1 calc R . .
C36 C 0.8244(13) 0.5086(6) 0.3518(6) 0.126(6) Uiso 1 1 d . . .
H36A H 0.8778 0.4910 0.3463 0.152 Uiso 1 1 calc R . .
H36B H 0.8276 0.5322 0.3304 0.152 Uiso 1 1 calc R . .
C37 C 0.9345(12) 0.5684(6) 0.4227(6) 0.115(5) Uiso 1 1 d . . .
H37A H 0.9422 0.6004 0.4128 0.138 Uiso 1 1 calc R . .
H37B H 0.9821 0.5499 0.4079 0.138 Uiso 1 1 calc R . .
C38 C 0.9529(11) 0.5798(6) 0.4786(5) 0.111(5) Uiso 1 1 d . . .
H38A H 1.0211 0.5977 0.4910 0.134 Uiso 1 1 calc R . .
H38B H 0.9405 0.5480 0.4888 0.134 Uiso 1 1 calc R . .
C39 C 0.8945(11) 0.6175(5) 0.5519(5) 0.097(4) Uiso 1 1 d . . .
H39A H 0.9609 0.6168 0.5649 0.116 Uiso 1 1 calc R . .
H39B H 0.8490 0.5890 0.5585 0.116 Uiso 1 1 calc R . .
C40 C 0.8709(10) 0.6682(5) 0.5780(5) 0.093(4) Uiso 1 1 d . . .
H40A H 0.8886 0.6760 0.6146 0.112 Uiso 1 1 calc R . .
H40B H 0.9071 0.6961 0.5663 0.112 Uiso 1 1 calc R . .
C41 C 0.4764(8) 0.9669(4) 0.7175(4) 0.062(3) Uiso 1 1 d . . .
H41A H 0.4618 0.9997 0.7339 0.075 Uiso 1 1 calc R . .
H41B H 0.4537 0.9428 0.7369 0.075 Uiso 1 1 calc R . .
C42 C 0.4189(9) 0.9469(5) 0.6640(4) 0.075(4) Uiso 1 1 d . . .
H42A H 0.4277 0.9126 0.6482 0.090 Uiso 1 1 calc R . .
H42B H 0.3492 0.9448 0.6656 0.090 Uiso 1 1 calc R . .
C43 C 0.3936(10) 0.9685(5) 0.5885(5) 0.088(4) Uiso 1 1 d . . .
H43A H 0.3278 0.9731 0.5935 0.105 Uiso 1 1 calc R . .
H43B H 0.3886 0.9328 0.5701 0.105 Uiso 1 1 calc R . .
C44 C 0.4397(11) 1.0044(6) 0.5577(6) 0.111(5) Uiso 1 1 d . . .
H44A H 0.5089 1.0043 0.5567 0.133 Uiso 1 1 calc R . .
H44B H 0.4056 0.9942 0.5231 0.133 Uiso 1 1 calc R . .
C45 C 0.4470(13) 1.0936(6) 0.5597(6) 0.132(6) Uiso 1 1 d . . .
H45A H 0.4074 1.0814 0.5264 0.158 Uiso 1 1 calc R . .
H45B H 0.5158 1.0993 0.5548 0.158 Uiso 1 1 calc R . .
C46 C 0.4268(12) 1.1416(6) 0.5863(6) 0.107(5) Uiso 1 1 d . . .
H46A H 0.3637 1.1354 0.5985 0.128 Uiso 1 1 calc R . .
H46B H 0.4244 1.1637 0.5637 0.128 Uiso 1 1 calc R . .
C47 C 0.4894(9) 1.2047(3) 0.6655(3) 0.100(5) Uiso 1 1 d G . .
C48 C 0.4003(7) 1.2198(4) 0.6682(4) 0.130(6) Uiso 1 1 d G . .
H48A H 0.3481 1.2044 0.6419 0.156 Uiso 1 1 calc R . .
C49 C 0.3891(7) 1.2578(4) 0.7100(5) 0.155(7) Uiso 1 1 d G . .
H49A H 0.3294 1.2679 0.7118 0.186 Uiso 1 1 calc R . .
C50 C 0.4670(9) 1.2807(4) 0.7492(4) 0.143(6) Uiso 1 1 d G . .
H50A H 0.4595 1.3062 0.7772 0.171 Uiso 1 1 calc R . .
C51 C 0.5561(8) 1.2657(4) 0.7466(3) 0.137(6) Uiso 1 1 d G . .
H51A H 0.6082 1.2810 0.7729 0.165 Uiso 1 1 calc R . .
C52 C 0.5673(6) 1.2276(4) 0.7048(4) 0.087(4) Uiso 1 1 d G . .
C53 C 0.7419(14) 1.2450(7) 0.7258(7) 0.131(6) Uiso 1 1 d . . .
H53A H 0.7456 1.2796 0.7222 0.158 Uiso 1 1 calc R . .
H53B H 0.7427 1.2466 0.7616 0.158 Uiso 1 1 calc R . .
C54 C 0.8242(13) 1.2273(7) 0.7086(7) 0.143(6) Uiso 1 1 d . . .
H54A H 0.8828 1.2551 0.7197 0.171 Uiso 1 1 calc R . .
H54B H 0.8144 1.2161 0.6717 0.171 Uiso 1 1 calc R . .
C55 C 0.9344(15) 1.1789(7) 0.7285(7) 0.159(7) Uiso 1 1 d . . .
H55A H 0.9800 1.2123 0.7418 0.191 Uiso 1 1 calc R . .
H55B H 0.9451 1.1645 0.6939 0.191 Uiso 1 1 calc R . .
C56 C 0.9540(14) 1.1436(7) 0.7604(7) 0.146(6) Uiso 1 1 d . . .
H56A H 1.0235 1.1433 0.7634 0.175 Uiso 1 1 calc R . .
H56B H 0.9386 1.1569 0.7943 0.175 Uiso 1 1 calc R . .
C57 C 0.9176(13) 1.0638(6) 0.7761(6) 0.124(6) Uiso 1 1 d . . .
H57A H 0.8828 1.0720 0.8051 0.149 Uiso 1 1 calc R . .
H57B H 0.9875 1.0703 0.7879 0.149 Uiso 1 1 calc R . .
C58 C 0.8786(10) 1.0097(5) 0.7448(5) 0.095(4) Uiso 1 1 d . . .
H58A H 0.9006 0.9865 0.7627 0.114 Uiso 1 1 calc R . .
H58B H 0.9058 1.0050 0.7131 0.114 Uiso 1 1 calc R . .
C59 C 0.4665(11) 0.7071(5) 0.8539(5) 0.097(4) Uiso 1 1 d . . .
H59A H 0.4483 0.6810 0.8719 0.117 Uiso 1 1 calc R . .
H59B H 0.4486 0.6906 0.8178 0.117 Uiso 1 1 calc R . .
C60 C 0.4099(12) 0.7500(6) 0.8698(6) 0.113(5) Uiso 1 1 d . . .
H60A H 0.4268 0.7758 0.8514 0.136 Uiso 1 1 calc R . .
H60B H 0.3395 0.7355 0.8617 0.136 Uiso 1 1 calc R . .
C61 C 0.3706(14) 0.8066(7) 0.9423(7) 0.156(7) Uiso 1 1 d . . .
H61A H 0.3052 0.7863 0.9419 0.188 Uiso 1 1 calc R . .
H61B H 0.3652 0.8307 0.9221 0.188 Uiso 1 1 calc R . .
C62 C 0.4199(17) 0.8372(9) 0.9998(6) 0.191(9) Uiso 1 1 d D . .
H62A H 0.4892 0.8529 1.0019 0.230 Uiso 1 1 calc R . .
H62B H 0.3854 0.8632 1.0151 0.230 Uiso 1 1 calc R . .
C63 C 0.4358(13) 0.8115(6) 1.0768(6) 0.129(6) Uiso 1 1 d D . .
H63A H 0.5060 0.8266 1.0847 0.155 Uiso 1 1 calc R . .
H63B H 0.4007 0.8370 1.0926 0.155 Uiso 1 1 calc R . .
C64 C 0.4131(13) 0.7681(6) 1.0938(6) 0.131(6) Uiso 1 1 d . . .
H64A H 0.3511 0.7461 1.0751 0.157 Uiso 1 1 calc R . .
H64B H 0.4058 0.7779 1.1295 0.157 Uiso 1 1 calc R . .
C65 C 0.4780(12) 0.6980(4) 1.1031(4) 0.140(7) Uiso 1 1 d G . .
C66 C 0.3877(9) 0.6706(6) 1.1100(5) 0.188(8) Uiso 1 1 d G . .
H66A H 0.3318 0.6839 1.1071 0.226 Uiso 1 1 calc R . .
C67 C 0.3809(9) 0.6234(6) 1.1212(5) 0.234(11) Uiso 1 1 d G . .
H67A H 0.3205 0.6051 1.1258 0.280 Uiso 1 1 calc R . .
C68 C 0.4644(13) 0.6036(4) 1.1255(5) 0.197(9) Uiso 1 1 d G . .
H68A H 0.4598 0.5720 1.1330 0.236 Uiso 1 1 calc R . .
C69 C 0.5547(10) 0.6309(5) 1.1186(4) 0.182(8) Uiso 1 1 d G . .
H69A H 0.6106 0.6176 1.1215 0.219 Uiso 1 1 calc R . .
C70 C 0.5615(8) 0.6782(5) 1.1074(4) 0.101(5) Uiso 1 1 d G . .
C71 C 0.7414(13) 0.7000(6) 1.1176(6) 0.128(6) Uiso 1 1 d . . .
H71A H 0.7436 0.7007 1.1532 0.153 Uiso 1 1 calc R . .
H71B H 0.7495 0.6664 1.0988 0.153 Uiso 1 1 calc R . .
C72 C 0.8183(13) 0.7393(7) 1.1116(7) 0.136(6) Uiso 1 1 d . . .
H72A H 0.8045 0.7727 1.1264 0.163 Uiso 1 1 calc R . .
H72B H 0.8796 0.7377 1.1300 0.163 Uiso 1 1 calc R . .
C73 C 0.9139(12) 0.7648(5) 1.0554(5) 0.098(5) Uiso 1 1 d . . .
H73A H 0.9638 0.7682 1.0836 0.118 Uiso 1 1 calc R . .
H73B H 0.9037 0.7990 1.0562 0.118 Uiso 1 1 calc R . .
C74 C 0.9492(11) 0.7427(5) 1.0065(5) 0.103(5) Uiso 1 1 d . . .
H74A H 1.0155 0.7614 1.0060 0.124 Uiso 1 1 calc R . .
H74B H 0.9500 0.7066 1.0028 0.124 Uiso 1 1 calc R . .
C75 C 0.8981(11) 0.7232(6) 0.9175(5) 0.106(5) Uiso 1 1 d . . .
H75A H 0.8655 0.6869 0.9087 0.127 Uiso 1 1 calc R . .
H75B H 0.9684 0.7258 0.9179 0.127 Uiso 1 1 calc R . .
C76 C 0.8629(13) 0.7464(6) 0.8806(6) 0.131(6) Uiso 1 1 d . . .
H76A H 0.8969 0.7826 0.8897 0.158 Uiso 1 1 calc R . .
H76B H 0.8795 0.7299 0.8479 0.158 Uiso 1 1 calc R . .
C77 C 0.6433(10) 0.6038(5) 0.4208(5) 0.087(4) Uiso 1 1 d . . .
H77A H 0.6398 0.5777 0.3891 0.105 Uiso 1 1 calc R . .
H77B H 0.5773 0.6089 0.4243 0.105 Uiso 1 1 calc R . .
C78 C 0.7074(7) 0.6525(3) 0.4187(4) 0.090(4) Uiso 1 1 d G . .
C79 C 0.7534(8) 0.6549(4) 0.3761(3) 0.135(6) Uiso 1 1 d G . .
H79A H 0.7450 0.6255 0.3492 0.161 Uiso 1 1 calc R . .
C80 C 0.8120(8) 0.7013(5) 0.3738(4) 0.176(8) Uiso 1 1 d G . .
H80A H 0.8428 0.7029 0.3453 0.211 Uiso 1 1 calc R . .
C81 C 0.8245(8) 0.7454(4) 0.4141(5) 0.173(8) Uiso 1 1 d GD . .
C82 C 0.7785(8) 0.7430(3) 0.4567(4) 0.166(7) Uiso 1 1 d G . .
H82A H 0.7869 0.7725 0.4836 0.199 Uiso 1 1 calc R . .
C83 C 0.7199(7) 0.6966(4) 0.4590(3) 0.106(5) Uiso 1 1 d G . .
H83A H 0.6891 0.6950 0.4875 0.127 Uiso 1 1 calc R . .
C84 C 0.9133(18) 0.8015(5) 0.3723(7) 0.285 Uiso 1 1 d D . .
H84A H 0.8664 0.7892 0.3413 0.341 Uiso 1 1 calc R . .
H84B H 0.9636 0.7815 0.3692 0.341 Uiso 1 1 calc R . .
C85 C 0.9597(14) 0.8590(5) 0.3819(10) 0.297 Uiso 1 1 d D . .
H85A H 1.0191 0.8685 0.4063 0.357 Uiso 1 1 calc R . .
H85B H 0.9775 0.8660 0.3504 0.357 Uiso 1 1 calc R . .
C86 C 0.8870(15) 0.8907(6) 0.4021(11) 0.293 Uiso 1 1 d D . .
H86A H 0.8255 0.8792 0.3789 0.352 Uiso 1 1 calc R . .
H86B H 0.8734 0.8860 0.4349 0.352 Uiso 1 1 calc R . .
C87 C 0.9297(15) 0.9470(6) 0.4072(8) 0.294 Uiso 1 1 d D . .
H87A H 0.9904 0.9583 0.4309 0.353 Uiso 1 1 calc R . .
H87B H 0.9456 0.9511 0.3745 0.353 Uiso 1 1 calc R . .
C88 C 0.8612(15) 0.9803(6) 0.4253(5) 0.223(10) Uiso 1 1 d D . .
H88A H 0.7988 0.9676 0.4030 0.268 Uiso 1 1 calc R . .
H88B H 0.8883 1.0152 0.4235 0.268 Uiso 1 1 calc R . .
C89 C 0.8435(14) 0.9817(5) 0.4800(5) 0.159(7) Uiso 1 1 d D . .
H89A H 0.7840 0.9568 0.4804 0.191 Uiso 1 1 calc R . .
H89B H 0.8987 0.9743 0.4986 0.191 Uiso 1 1 calc R . .
C90 C 0.7864(6) 1.0413(3) 0.5434(3) 0.087(4) Uiso 1 1 d GD . .
C91 C 0.7613(6) 1.0070(3) 0.5725(3) 0.100(4) Uiso 1 1 d G . .
H91A H 0.7768 0.9748 0.5640 0.120 Uiso 1 1 calc R . .
C92 C 0.7131(6) 1.0210(3) 0.6143(3) 0.091(4) Uiso 1 1 d G . .
H92A H 0.6963 0.9980 0.6338 0.109 Uiso 1 1 calc R . .
C93 C 0.6899(6) 1.0692(3) 0.6270(3) 0.074(4) Uiso 1 1 d G . .
C94 C 0.7150(7) 1.1034(3) 0.5978(3) 0.101(4) Uiso 1 1 d G . .
H94A H 0.6994 1.1357 0.6063 0.122 Uiso 1 1 calc R . .
C95 C 0.7632(7) 1.0895(3) 0.5560(3) 0.110(5) Uiso 1 1 d G . .
H95A H 0.7799 1.1125 0.5365 0.132 Uiso 1 1 calc R . .
C96 C 0.6343(9) 1.0817(4) 0.6688(4) 0.071(3) Uiso 1 1 d . . .
H96A H 0.5751 1.0546 0.6631 0.085 Uiso 1 1 calc R . .
H96B H 0.6141 1.1136 0.6686 0.085 Uiso 1 1 calc R . .
C97 C 0.6360(9) 1.1097(5) 0.7617(4) 0.082(4) Uiso 1 1 d . . .
H97A H 0.5715 1.0872 0.7585 0.099 Uiso 1 1 calc R . .
H97B H 0.6264 1.1432 0.7594 0.099 Uiso 1 1 calc R . .
C98 C 0.6936(5) 1.1156(3) 0.8135(2) 0.073(4) Uiso 1 1 d G . .
C99 C 0.6853(5) 1.0739(2) 0.8344(3) 0.081(4) Uiso 1 1 d G . .
H99A H 0.6446 1.0421 0.8168 0.097 Uiso 1 1 calc R . .
C100 C 0.7378(6) 1.0796(3) 0.8817(3) 0.088(4) Uiso 1 1 d G . .
H10B H 0.7323 1.0517 0.8957 0.106 Uiso 1 1 calc R . .
C101 C 0.7987(6) 1.1271(3) 0.9080(2) 0.078(4) Uiso 1 1 d GD . .
C102 C 0.8071(5) 1.1688(2) 0.8871(3) 0.094(4) Uiso 1 1 d G . .
H10C H 0.8478 1.2006 0.9047 0.113 Uiso 1 1 calc R . .
C103 C 0.7545(5) 1.1631(3) 0.8399(3) 0.064(3) Uiso 1 1 d G . .
H10D H 0.7601 1.1910 0.8259 0.076 Uiso 1 1 calc R . .
C104 C 0.8514(9) 1.0909(4) 0.9737(4) 0.094(4) Uiso 1 1 d D . .
H10E H 0.8778 1.0665 0.9496 0.112 Uiso 1 1 calc R . .
H10F H 0.7852 1.0742 0.9770 0.112 Uiso 1 1 calc R . .
C105 C 0.9166(11) 1.1084(6) 1.0251(4) 0.126(5) Uiso 1 1 d D . .
H10G H 0.9795 1.1291 1.0222 0.151 Uiso 1 1 calc R . .
H10H H 0.8857 1.1297 1.0497 0.151 Uiso 1 1 calc R . .
C106 C 0.9333(10) 1.0628(5) 1.0433(4) 0.113(5) Uiso 1 1 d D . .
H10I H 0.9778 1.0462 1.0233 0.135 Uiso 1 1 calc R . .
H10J H 0.8711 1.0378 1.0383 0.135 Uiso 1 1 calc R . .
C107 C 0.9766(11) 1.0789(5) 1.0992(5) 0.124(5) Uiso 1 1 d D . .
H10K H 0.9263 1.0880 1.1197 0.149 Uiso 1 1 calc R . .
H10L H 1.0300 1.1093 1.1057 0.149 Uiso 1 1 calc R . .
C108 C 1.0150(10) 1.0358(4) 1.1142(4) 0.130(6) Uiso 1 1 d D . .
H10M H 1.0630 1.0259 1.0924 0.156 Uiso 1 1 calc R . .
H10N H 1.0484 1.0487 1.1489 0.156 Uiso 1 1 calc R . .
C109 C 0.9363(10) 0.9893(4) 1.1103(4) 0.115(5) Uiso 1 1 d D . .
H10O H 0.9578 0.9700 1.1328 0.137 Uiso 1 1 calc R . .
H10P H 0.8775 0.9999 1.1211 0.137 Uiso 1 1 calc R . .
C110 C 0.8399(5) 0.9132(2) 1.0495(3) 0.084(4) Uiso 1 1 d GD . .
C111 C 0.8137(6) 0.8879(3) 0.9981(3) 0.096(4) Uiso 1 1 d G . .
H11A H 0.8433 0.9020 0.9740 0.115 Uiso 1 1 calc R . .
C112 C 0.7434(6) 0.8415(3) 0.9826(2) 0.087(4) Uiso 1 1 d G . .
H11B H 0.7259 0.8246 0.9482 0.105 Uiso 1 1 calc R . .
C113 C 0.6992(5) 0.8205(2) 1.0186(3) 0.071(3) Uiso 1 1 d G . .
C114 C 0.7253(6) 0.8458(3) 1.0700(3) 0.090(4) Uiso 1 1 d G . .
H11C H 0.6958 0.8317 1.0941 0.108 Uiso 1 1 calc R . .
C115 C 0.7957(6) 0.8922(3) 1.0855(2) 0.089(4) Uiso 1 1 d G . .
H11D H 0.8132 0.9091 1.1199 0.107 Uiso 1 1 calc R . .
C116 C 0.6267(9) 0.7687(4) 1.0016(4) 0.073(3) Uiso 1 1 d . . .
H11E H 0.6011 0.7602 1.0310 0.088 Uiso 1 1 calc R . .
H11F H 0.5718 0.7709 0.9787 0.088 Uiso 1 1 calc R . .
C117 C 0.6093(10) 0.6746(5) 0.9689(5) 0.090(4) Uiso 1 1 d . . .
H11G H 0.5432 0.6733 0.9538 0.108 Uiso 1 1 calc R . .
H11H H 0.6056 0.6676 1.0018 0.108 Uiso 1 1 calc R . .
C118 C 0.6521(9) 0.6346(4) 0.9349(5) 0.118(5) Uiso 1 1 d G . .
C119 C 0.6082(7) 0.6124(5) 0.8847(5) 0.166(7) Uiso 1 1 d G . .
H11I H 0.5570 0.6246 0.8715 0.200 Uiso 1 1 calc R . .
C120 C 0.6410(10) 0.5721(5) 0.8544(4) 0.245(11) Uiso 1 1 d G . .
H12A H 0.6116 0.5573 0.8208 0.295 Uiso 1 1 calc R . .
C121 C 0.7176(10) 0.5540(4) 0.8742(5) 0.170(8) Uiso 1 1 d GD . .
C122 C 0.7615(7) 0.5761(4) 0.9244(5) 0.138(6) Uiso 1 1 d G . .
H12B H 0.8127 0.5640 0.9377 0.166 Uiso 1 1 calc R . .
C123 C 0.7287(8) 0.6164(4) 0.9547(3) 0.130(6) Uiso 1 1 d G . .
H12C H 0.7581 0.6313 0.9883 0.156 Uiso 1 1 calc R . .
C124 C 0.8227(12) 0.4964(7) 0.8553(5) 0.177(8) Uiso 1 1 d D . .
H12D H 0.8160 0.4851 0.8859 0.213 Uiso 1 1 calc R . .
H12E H 0.8795 0.5251 0.8622 0.213 Uiso 1 1 calc R . .
C125 C 0.8344(15) 0.4520(7) 0.8114(6) 0.214(10) Uiso 1 1 d D . .
H12F H 0.8934 0.4422 0.8231 0.256 Uiso 1 1 calc R . .
H12G H 0.7800 0.4235 0.8105 0.256 Uiso 1 1 calc R . .
C126 C 0.8395(17) 0.4508(7) 0.7666(5) 0.189(8) Uiso 1 1 d D . .
H12H H 0.9047 0.4716 0.7679 0.226 Uiso 1 1 calc R . .
H12M H 0.7944 0.4716 0.7594 0.226 Uiso 1 1 calc R . .
C127 C 0.8269(16) 0.4107(7) 0.7194(5) 0.187(8) Uiso 1 1 d D . .
H12N H 0.8653 0.3867 0.7264 0.224 Uiso 1 1 calc R . .
H12O H 0.7584 0.3924 0.7140 0.224 Uiso 1 1 calc R . .
C128 C 0.8458(14) 0.4169(6) 0.6743(4) 0.159(7) Uiso 1 1 d D . .
H12I H 0.8305 0.3830 0.6502 0.191 Uiso 1 1 calc R . .
H12J H 0.9160 0.4307 0.6770 0.191 Uiso 1 1 calc R . .
C129 C 0.7895(14) 0.4529(7) 0.6515(4) 0.164(7) Uiso 1 1 d D . .
H12K H 0.7187 0.4407 0.6484 0.197 Uiso 1 1 calc R . .
H12L H 0.8081 0.4883 0.6727 0.197 Uiso 1 1 calc R . .
C130 C 0.7590(7) 0.4713(4) 0.5729(3) 0.110(5) Uiso 1 1 d GD . .
C131 C 0.7777(7) 0.4613(3) 0.5229(4) 0.126(6) Uiso 1 1 d G . .
H13B H 0.8201 0.4400 0.5119 0.151 Uiso 1 1 calc R . .
C132 C 0.7329(7) 0.4833(3) 0.4891(3) 0.099(4) Uiso 1 1 d G . .
H13C H 0.7454 0.4766 0.4556 0.119 Uiso 1 1 calc R . .
C133 C 0.6695(6) 0.5152(3) 0.5054(3) 0.078(4) Uiso 1 1 d G . .
C134 C 0.6508(6) 0.5251(3) 0.5555(3) 0.107(5) Uiso 1 1 d G . .
H13D H 0.6084 0.5464 0.5665 0.128 Uiso 1 1 calc R . .
C135 C 0.6956(7) 0.5032(4) 0.5893(3) 0.117(5) Uiso 1 1 d G . .
H13E H 0.6831 0.5098 0.6228 0.140 Uiso 1 1 calc R . .
C136 C 0.6244(9) 0.5353(5) 0.4668(5) 0.078(4) Uiso 1 1 d . . .
H13F H 0.6180 0.5110 0.4337 0.094 Uiso 1 1 calc R . .
H13G H 0.5588 0.5389 0.4737 0.094 Uiso 1 1 calc R . .
P1 P 0.8565(3) 0.04092(18) 0.2567(2) 0.1266(17) Uani 1 1 d D . .
F1 F 0.8807(9) -0.0110(3) 0.2303(4) 0.283 Uiso 1 1 d D . .
F2 F 0.7460(6) 0.0193(5) 0.2338(5) 0.293 Uiso 1 1 d D . .
F3 F 0.8322(9) 0.0213(4) 0.3044(4) 0.280 Uiso 1 1 d D . .
F4 F 0.9656(6) 0.0635(5) 0.2822(4) 0.293 Uiso 1 1 d D . .
F5 F 0.8783(9) 0.0618(5) 0.2099(4) 0.293 Uiso 1 1 d D . .
F6 F 0.8332(9) 0.0941(3) 0.2836(4) 0.276 Uiso 1 1 d D . .
P2 P 0.7988(3) 0.34247(19) 0.3833(2) 0.152(2) Uani 1 1 d D . .
F7 F 0.7692(7) 0.3362(4) 0.3256(3) 0.242(6) Uiso 1 1 d D . .
F8 F 0.7061(6) 0.3648(3) 0.3952(3) 0.191(4) Uiso 1 1 d D . .
F9 F 0.7389(7) 0.2866(3) 0.3774(4) 0.261(6) Uiso 1 1 d D . .
F10 F 0.8922(6) 0.3214(3) 0.3717(3) 0.186(4) Uiso 1 1 d D . .
F11 F 0.8600(7) 0.3988(3) 0.3900(4) 0.212(5) Uiso 1 1 d D . .
F12 F 0.8278(8) 0.3495(4) 0.4413(3) 0.239(6) Uiso 1 1 d D . .
P3 P 0.9271(4) 0.3259(2) 0.8677(2) 0.147(2) Uani 1 1 d D . .
F13 F 0.8150(6) 0.2961(4) 0.8548(4) 0.241(6) Uiso 1 1 d D . .
F14 F 0.8961(8) 0.3756(3) 0.8961(4) 0.236(6) Uiso 1 1 d D . .
F15 F 0.9362(9) 0.3088(4) 0.9178(3) 0.293 Uiso 1 1 d D . .
F16 F 0.9543(7) 0.2745(3) 0.8392(3) 0.184(4) Uiso 1 1 d D . .
F17 F 0.9168(9) 0.3407(4) 0.8162(3) 0.293 Uiso 1 1 d D . .
F18 F 1.0371(6) 0.3539(4) 0.8797(5) 0.294 Uiso 1 1 d D . .
Cl1 Cl 0.3615(3) 0.09092(16) 0.70197(14) 0.1097(13) Uani 1 1 d . . .
Cl2 Cl 0.2372(6) 0.1476(3) 0.7556(3) 0.256(4) Uani 1 1 d . . .
Cl3 Cl 0.3964(6) 0.1198(5) 0.8071(2) 0.347(7) Uani 1 1 d . . .
C137 C 0.3045(11) 0.1037(6) 0.7539(6) 0.127(6) Uani 1 1 d . . .
H13H H 0.2598 0.0714 0.7541 0.152 Uiso 1 1 calc R . .
Cl4 Cl 0.4185(7) 0.1299(4) 0.1066(4) 0.293 Uiso 1 1 d D . .
Cl5 Cl 0.4550(7) 0.0594(3) 0.1561(3) 0.293 Uiso 1 1 d D . .
Cl6 Cl 0.2646(7) 0.0725(3) 0.1389(3) 0.294 Uiso 1 1 d D . .
C138 C 0.3864(9) 0.1044(6) 0.1553(6) 0.184(8) Uiso 1 1 d D . .
H13K H 0.3980 0.1309 0.1878 0.221 Uiso 1 1 calc R . .
Cl7 Cl 0.3924(4) 0.2106(2) 0.4751(2) 0.174(2) Uiso 1 1 d D . .
Cl8 Cl 0.4047(4) 0.1081(2) 0.4211(2) 0.1651(19) Uiso 1 1 d D . .
Cl9 Cl 0.2204(9) 0.1343(5) 0.4243(6) 0.236 Uiso 0.418(8) 1 d PD . .
C139 C 0.3442(10) 0.1572(5) 0.4239(7) 0.145(15) Uiso 0.418(8) 1 d PD . .
H13I H 0.3512 0.1680 0.3934 0.175 Uiso 0.418(8) 1 d PR . .
Cl9' Cl 0.5638(6) 0.1912(3) 0.4329(3) 0.169(4) Uiso 0.582(8) 1 d PD . .
C13A C 0.4371(9) 0.1730(4) 0.4265(5) 0.079(7) Uiso 0.582(8) 1 d PD . .
H13J H 0.4105 0.1781 0.3952 0.094 Uiso 0.582(8) 1 d PR . .
Cl10 Cl 0.8157(7) 0.2296(4) 0.2608(3) 0.294 Uiso 1 1 d D . .
Cl11 Cl 0.8870(7) 0.2001(3) 0.1729(3) 0.288 Uiso 1 1 d D . .
Cl12 Cl 0.7040(7) 0.1526(3) 0.1895(3) 0.293 Uiso 1 1 d D . .
C140 C 0.8269(10) 0.1746(6) 0.2167(5) 0.270 Uiso 1 1 d D . .
H14A H 0.8568 0.1502 0.2301 0.325 Uiso 1 1 calc R . .
Cl13 Cl 0.9091(7) 0.6789(3) 0.7291(3) 0.294 Uiso 1 1 d D . .
Cl14 Cl 0.9397(7) 0.5854(4) 0.6841(3) 0.293 Uiso 1 1 d D . .
Cl15 Cl 0.9651(7) 0.6246(3) 0.7874(3) 0.285 Uiso 1 1 d D . .
C141 C 0.9941(12) 0.6407(5) 0.7319(5) 0.295 Uiso 1 1 d D . .
H14B H 1.0632 0.6564 0.7314 0.354 Uiso 1 1 calc R . .
Cl16 Cl 0.8557(7) 0.7053(4) 1.2434(3) 0.293 Uiso 1 1 d D . .
Cl17 Cl 0.7399(7) 0.6061(3) 1.2283(3) 0.294 Uiso 1 1 d D . .
Cl18 Cl 0.9389(7) 0.6317(3) 1.2764(4) 0.293 Uiso 1 1 d D . .
C142 C 0.8588(10) 0.6404(5) 1.2284(7) 0.293 Uiso 1 1 d D . .
H14C H 0.8806 0.6296 1.1952 0.352 Uiso 1 1 calc R . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C4 1.352(11) . ?
O1 C23 1.399(11) . ?
O2 C24 1.392(12) . ?
O2 C25 1.416(13) . ?
O3 C27 1.356(13) . ?
O3 C26 1.457(16) . ?
O4 C29 1.339(10) . ?
O4 C28 1.392(15) . ?
O5 C34 1.347(12) . ?
O5 C35 1.383(15) . ?
O6 C37 1.433(16) . ?
O6 C36 1.435(16) . ?
O7 C39 1.384(13) . ?
O7 C38 1.480(14) . ?
O8 C5 1.415(11) . ?
O8 C40 1.463(13) . ?
O9 C11 1.398(11) . ?
O9 C41 1.430(11) . ?
O10 C42 1.363(12) . ?
O10 C43 1.407(13) . ?
O11 C45 1.397(16) . ?
O11 C44 1.471(14) . ?
O12 C47 1.331(10) . ?
O12 C46 1.449(15) . ?
O13 C52 1.361(11) . ?
O13 C53 1.414(18) . ?
O14 C55 1.414(18) . ?
O14 C54 1.426(16) . ?
O15 C56 1.407(18) . ?
O15 C57 1.461(15) . ?
O16 C12 1.416(13) . ?
O16 C58 1.485(14) . ?
O17 C17 1.364(13) . ?
O17 C59 1.405(14) . ?
O18 C60 1.392(15) . ?
O18 C61 1.459(17) . ?
O19 C62 1.430(18) . ?
O19 C63 1.464(16) . ?
O20 C65 1.353(13) . ?
O20 C64 1.385(15) . ?
O21 C70 1.378(12) . ?
O21 C71 1.475(17) . ?
O22 C73 1.336(15) . ?
O22 C72 1.400(16) . ?
O23 C75 1.374(13) . ?
O23 C74 1.487(14) . ?
O24 C18 1.393(12) . ?
O24 C76 1.397(16) . ?
O25 C81 1.404(9) . ?
O25 C84 1.440(9) . ?
O26 C90 1.366(7) . ?
O26 C89 1.424(8) . ?
O27 C101 1.392(6) . ?
O27 C104 1.451(8) . ?
O28 C110 1.374(7) . ?
O28 C109 1.419(8) . ?
O29 C121 1.392(8) . ?
O29 C124 1.452(9) . ?
O30 C130 1.433(7) . ?
O30 C129 1.445(8) . ?
N1 C136 1.427(13) . ?
N1 C77 1.558(13) . ?
N1 H1A 0.9000 . ?
N1 H1B 0.9000 . ?
N2 C96 1.463(12) . ?
N2 C97 1.495(12) . ?
N2 H2A 0.9000 . ?
N2 H2B 0.9000 . ?
N3 C117 1.491(14) . ?
N3 C116 1.496(12) . ?
N3 H3B 0.9000 . ?
N3 H3C 0.9000 . ?
C1 C21 1.517(13) . ?
C1 C2 1.533(12) . ?
C1 C15 1.541(12) . ?
C1 C9 1.551(14) . ?
C2 C3 1.369(13) . ?
C2 C7 1.398(13) . ?
C3 C4 1.374(13) . ?
C3 H3A 0.9300 . ?
C4 C5 1.421(14) . ?
C5 C6 1.371(13) . ?
C6 C7 1.383(12) . ?
C6 H6A 0.9300 . ?
C7 C8 1.584(14) . ?
C8 C22 1.476(13) . ?
C8 C20 1.572(13) . ?
C8 C14 1.604(13) . ?
C9 C14 1.382(14) . ?
C9 C10 1.390(12) . ?
C10 C11 1.350(13) . ?
C10 H10A 0.9300 . ?
C11 C12 1.360(14) . ?
C12 C13 1.394(13) . ?
C13 C14 1.409(13) . ?
C13 H13A 0.9300 . ?
C15 C20 1.365(13) . ?
C15 C16 1.387(12) . ?
C16 C17 1.398(13) . ?
C16 H16A 0.9300 . ?
C17 C18 1.415(15) . ?
C18 C19 1.351(13) . ?
C19 C20 1.456(13) . ?
C19 H19A 0.9300 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 C24 1.463(13) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 C26 1.428(16) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 C28 1.487(17) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 C30 1.3900 . ?
C29 C34 1.3900 . ?
C30 C31 1.3900 . ?
C30 H30A 0.9300 . ?
C31 C32 1.3900 . ?
C31 H31A 0.9300 . ?
C32 C33 1.3900 . ?
C32 H32A 0.9300 . ?
C33 C34 1.3900 . ?
C33 H33A 0.9300 . ?
C35 C36 1.453(19) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C37 C38 1.474(17) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C39 C40 1.509(15) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C41 C42 1.523(14) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C43 C44 1.535(16) . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C45 C46 1.431(17) . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C47 C48 1.3900 . ?
C47 C52 1.3900 . ?
C48 C49 1.3900 . ?
C48 H48A 0.9300 . ?
C49 C50 1.3900 . ?
C49 H49A 0.9300 . ?
C50 C51 1.3900 . ?
C50 H50A 0.9300 . ?
C51 C52 1.3900 . ?
C51 H51A 0.9300 . ?
C53 C54 1.408(18) . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
C54 H54A 0.9700 . ?
C54 H54B 0.9700 . ?
C55 C56 1.50(2) . ?
C55 H55A 0.9700 . ?
C55 H55B 0.9700 . ?
C56 H56A 0.9700 . ?
C56 H56B 0.9700 . ?
C57 C58 1.485(17) . ?
C57 H57A 0.9700 . ?
C57 H57B 0.9700 . ?
C58 H58A 0.9700 . ?
C58 H58B 0.9700 . ?
C59 C60 1.542(16) . ?
C59 H59A 0.9700 . ?
C59 H59B 0.9700 . ?
C60 H60A 0.9700 . ?
C60 H60B 0.9700 . ?
C61 C62 1.61(2) . ?
C61 H61A 0.9700 . ?
C61 H61B 0.9700 . ?
C62 H62A 0.9700 . ?
C62 H62B 0.9700 . ?
C63 C64 1.372(17) . ?
C63 H63A 0.9700 . ?
C63 H63B 0.9700 . ?
C64 H64A 0.9700 . ?
C64 H64B 0.9700 . ?
C65 C66 1.3900 . ?
C65 C70 1.3900 . ?
C66 C67 1.3900 . ?
C66 H66A 0.9300 . ?
C67 C68 1.3900 . ?
C67 H67A 0.9300 . ?
C68 C69 1.3900 . ?
C68 H68A 0.9300 . ?
C69 C70 1.3900 . ?
C69 H69A 0.9300 . ?
C71 C72 1.416(19) . ?
C71 H71A 0.9700 . ?
C71 H71B 0.9700 . ?
C72 H72A 0.9700 . ?
C72 H72B 0.9700 . ?
C73 C74 1.496(16) . ?
C73 H73A 0.9700 . ?
C73 H73B 0.9700 . ?
C74 H74A 0.9700 . ?
C74 H74B 0.9700 . ?
C75 C76 1.422(17) . ?
C75 H75A 0.9700 . ?
C75 H75B 0.9700 . ?
C76 H76A 0.9700 . ?
C76 H76B 0.9700 . ?
C77 C78 1.471(14) . ?
C77 H77A 0.9700 . ?
C77 H77B 0.9700 . ?
C78 C79 1.3900 . ?
C78 C83 1.3900 . ?
C79 C80 1.3900 . ?
C79 H79A 0.9300 . ?
C80 C81 1.3900 . ?
C80 H80A 0.9300 . ?
C81 C82 1.3900 . ?
C82 C83 1.3900 . ?
C82 H82A 0.9300 . ?
C83 H83A 0.9300 . ?
C84 C85 1.528(9) . ?
C84 H84A 0.9700 . ?
C84 H84B 0.9700 . ?
C85 C86 1.518(10) . ?
C85 H85A 0.9700 . ?
C85 H85B 0.9700 . ?
C86 C87 1.508(10) . ?
C86 H86A 0.9700 . ?
C86 H86B 0.9700 . ?
C87 C88 1.482(9) . ?
C87 H87A 0.9700 . ?
C87 H87B 0.9700 . ?
C88 C89 1.534(9) . ?
C88 H88A 0.9700 . ?
C88 H88B 0.9700 . ?
C89 H89A 0.9700 . ?
C89 H89B 0.9700 . ?
C90 C91 1.3900 . ?
C90 C95 1.3900 . ?
C91 C92 1.3900 . ?
C91 H91A 0.9300 . ?
C92 C93 1.3900 . ?
C92 H92A 0.9300 . ?
C93 C94 1.3900 . ?
C93 C96 1.449(11) . ?
C94 C95 1.3900 . ?
C94 H94A 0.9300 . ?
C95 H95A 0.9300 . ?
C96 H96A 0.9700 . ?
C96 H96B 0.9700 . ?
C97 C98 1.527(12) . ?
C97 H97A 0.9700 . ?
C97 H97B 0.9700 . ?
C98 C99 1.3900 . ?
C98 C103 1.3900 . ?
C99 C100 1.3900 . ?
C99 H99A 0.9300 . ?
C100 C101 1.3900 . ?
C100 H10B 0.9300 . ?
C101 C102 1.3900 . ?
C102 C103 1.3900 . ?
C102 H10C 0.9300 . ?
C103 H10D 0.9300 . ?
C104 C105 1.522(14) . ?
C104 H10E 0.9700 . ?
C104 H10F 0.9700 . ?
C105 C106 1.506(13) . ?
C105 H10G 0.9700 . ?
C105 H10H 0.9700 . ?
C106 C107 1.519(14) . ?
C106 H10I 0.9700 . ?
C106 H10J 0.9700 . ?
C107 C108 1.519(13) . ?
C107 H10K 0.9700 . ?
C107 H10L 0.9700 . ?
C108 C109 1.485(14) . ?
C108 H10M 0.9700 . ?
C108 H10N 0.9700 . ?
C109 H10O 0.9700 . ?
C109 H10P 0.9700 . ?
C110 C111 1.3900 . ?
C110 C115 1.3900 . ?
C111 C112 1.3900 . ?
C111 H11A 0.9300 . ?
C112 C113 1.3900 . ?
C112 H11B 0.9300 . ?
C113 C114 1.3900 . ?
C113 C116 1.511(12) . ?
C114 C115 1.3900 . ?
C114 H11C 0.9300 . ?
C115 H11D 0.9300 . ?
C116 H11E 0.9700 . ?
C116 H11F 0.9700 . ?
C117 C118 1.510(13) . ?
C117 H11G 0.9700 . ?
C117 H11H 0.9700 . ?
C118 C119 1.3900 . ?
C118 C123 1.3900 . ?
C119 C120 1.3900 . ?
C119 H11I 0.9300 . ?
C120 C121 1.3900 . ?
C120 H12A 0.9300 . ?
C121 C122 1.3900 . ?
C122 C123 1.3900 . ?
C122 H12B 0.9300 . ?
C123 H12C 0.9300 . ?
C124 C125 1.530(15) . ?
C124 H12D 0.9700 . ?
C124 H12E 0.9700 . ?
C125 C126 1.229(18) . ?
C125 H12F 0.9700 . ?
C125 H12G 0.9700 . ?
C126 C127 1.448(18) . ?
C126 H12H 0.9700 . ?
C126 H12M 0.9700 . ?
C127 C128 1.327(14) . ?
C127 H12N 0.9700 . ?
C127 H12O 0.9700 . ?
C128 C129 1.586(17) . ?
C128 H12I 0.9700 . ?
C128 H12J 0.9700 . ?
C129 H12K 0.9700 . ?
C129 H12L 0.9700 . ?
C130 C131 1.3900 . ?
C130 C135 1.3900 . ?
C131 C132 1.3900 . ?
C131 H13B 0.9300 . ?
C132 C133 1.3900 . ?
C132 H13C 0.9300 . ?
C133 C134 1.3900 . ?
C133 C136 1.462(12) . ?
C134 C135 1.3900 . ?
C134 H13D 0.9300 . ?
C135 H13E 0.9300 . ?
C136 H13F 0.9700 . ?
C136 H13G 0.9700 . ?
P1 F1 1.544(7) . ?
P1 F2 1.556(7) . ?
P1 F5 1.557(7) . ?
P1 F4 1.558(7) . ?
P1 F3 1.569(7) . ?
P1 F6 1.572(7) . ?
P2 F10 1.556(6) . ?
P2 F9 1.557(7) . ?
P2 F7 1.557(7) . ?
P2 F12 1.561(7) . ?
P2 F8 1.564(6) . ?
P2 F11 1.570(7) . ?
P3 F18 1.544(7) . ?
P3 F14 1.556(7) . ?
P3 F15 1.561(7) . ?
P3 F17 1.564(7) . ?
P3 F16 1.566(6) . ?
P3 F13 1.583(7) . ?
Cl1 C137 1.686(15) . ?
Cl2 C137 1.661(15) . ?
Cl3 C137 1.763(17) . ?
C137 H13H 0.9800 . ?
Cl4 C138 1.707(9) . ?
Cl5 C138 1.709(9) . ?
Cl6 C138 1.718(9) . ?
C138 H13K 0.9800 . ?
Cl7 C13A 1.717(9) . ?
Cl7 C139 1.731(10) . ?
Cl8 C13A 1.710(9) . ?
Cl8 C139 1.715(10) . ?
Cl9 C139 1.723(10) . ?
C139 C13A 1.276(19) . ?
C139 H13I 0.9600 . ?
C139 H13J 1.3944 . ?
Cl9' C13A 1.724(9) . ?
C13A H13I 1.4053 . ?
C13A H13J 0.9599 . ?
Cl10 C140 1.730(10) . ?
Cl11 C140 1.730(10) . ?
Cl12 C140 1.738(10) . ?
C140 H14A 0.9800 . ?
Cl13 C141 1.741(10) . ?
Cl14 C141 1.728(10) . ?
Cl15 C141 1.743(10) . ?
C141 H14B 0.9800 . ?
Cl16 C142 1.734(10) . ?
Cl17 C142 1.741(10) . ?
Cl18 C142 1.745(10) . ?
C142 H14C 0.9800 . ?
