#------------------------------------------------------------------------------
#$Date: 2017-01-09 05:39:15 +0200 (Mon, 09 Jan 2017) $
#$Revision: 190203 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/11/7041127.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_7041127
loop_
_publ_author_name
'Zhang, Ru-Xia'
'Chang, Yi-Xin'
'Shen, Hai-Yun'
'Wang, Wen-Min'
'Zhou, Xiao-Pu'
'Wang, Ni-Ni'
'Cui, Jian-Zhong'
'Gao, Hong-Ling'
_publ_section_title
;
 Modulation of the relaxation dynamics of linear-shaped tetranuclear
 rare-earth clusters through utilizing different solvents.
;
_journal_issue                   47
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              19117
_journal_page_last               19126
_journal_paper_doi               10.1039/c6dt03500k
_journal_volume                  45
_journal_year                    2016
_chemical_formula_moiety
'C152 H122 N10 O24 Y4, 2(C H2 Cl2), 2(C2 H3 N), C2 H5 N O, H2 O'
_chemical_formula_sum            'C160 H139 Cl4 N13 O26 Y4'
_chemical_formula_weight         3157.28
_chemical_name_systematic
;
 ? 
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2016-09-29
_audit_creation_method
;
Olex2 1.2
(compiled 2016.09.09 svn.r3337 for OlexSys, GUI svn.r5227)
;
_audit_update_record
;
2016-11-04 deposited with the CCDC.
2016-11-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.194(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   14.4182(13)
_cell_length_b                   27.226(2)
_cell_length_c                   19.1981(16)
_cell_measurement_reflns_used    11056
_cell_measurement_temperature    113
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_cell_volume                     7439.4(11)
_computing_cell_refinement
;
CrystalClear-SM Expert 2.1 b42 (Rigaku, 2015)
;
_computing_data_collection
;
CrystalClear-SM Expert 2.1 b42 (Rigaku, 2015)
;
_computing_data_reduction
;
CrystalClear-SM Expert 2.1 b42 (Rigaku, 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    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      113
_diffrn_detector                 PILT
_diffrn_detector_area_resol_mean 5.8140
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_details
;
scan:
    Number of images: 360
               Slice: -105.0000 - 75.0000
         Image width: 0.5000
            Exp time: 2.0000
       Rotation axis: Omega
               Omega: 0.0000
                 Chi: 45.0000
                 Phi: 0.0000
                 XTD: 44.9785
              2theta: -15.0785
scan:
    Number of images: 300
               Slice: -105.0000 - 45.0000
         Image width: 0.5000
            Exp time: 2.0000
       Rotation axis: Omega
               Omega: 0.0000
                 Chi: 45.0000
                 Phi: 90.0000
                 XTD: 44.9785
              2theta: -15.0785
scan:
    Number of images: 200
               Slice: -105.0000 - -5.0000
         Image width: 0.5000
            Exp time: 2.0000
       Rotation axis: Omega
               Omega: 0.0000
                 Chi: 45.0000
                 Phi: 180.0000
                 XTD: 44.9785
              2theta: -15.0785
;
_diffrn_measurement_device
;
AFC10: Fixed Chi 2 circle
;
_diffrn_measurement_device_type  'Rigaku Pilatus 200K'
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_specimen_support Fiber
_diffrn_orient_matrix_type       d*Trek
_diffrn_orient_matrix_UB_11      0.063637
_diffrn_orient_matrix_UB_12      -0.017320
_diffrn_orient_matrix_UB_13      0.024222
_diffrn_orient_matrix_UB_21      -0.000122
_diffrn_orient_matrix_UB_22      -0.030029
_diffrn_orient_matrix_UB_23      -0.021151
_diffrn_orient_matrix_UB_31      0.029712
_diffrn_orient_matrix_UB_32      0.025030
_diffrn_orient_matrix_UB_33      -0.035707
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0573
_diffrn_reflns_av_unetI/netI     0.0529
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            63718
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.020
_diffrn_reflns_theta_max         25.020
_diffrn_reflns_theta_min         3.108
_diffrn_source                   'Rotating Anode'
_diffrn_source_current           24.0
_diffrn_source_power             1.2
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    1.692
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.733
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.409
_exptl_crystal_density_method    "'not measured'"
_exptl_crystal_description       Prism
_exptl_crystal_F_000             3240
_exptl_crystal_preparation       Fiber
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.113
_refine_diff_density_min         -1.236
_refine_diff_density_rms         0.104
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     951
_refine_ls_number_reflns         13018
_refine_ls_number_restraints     46
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0935
_refine_ls_R_factor_gt           0.0592
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0751P)²+27.2907P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1523
_refine_ls_wR_factor_ref         0.1736
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9379
_reflns_number_total             13018
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6dt03500k2.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7041127--7041135.cif.
;
_cod_original_cell_volume        7439.3(11)
_cod_database_code               7041127
_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   0.823
_shelx_estimated_absorpt_t_min   0.728
_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, All O(H) groups
2. Shared sites
{O13, N7}
3. Restrained distances
 N7-C81
 2.66 with sigma of 0.01
 C80-C81
 1.54 with sigma of 0.01
 N7-C80
 1.12 with sigma of 0.01
 C78-C79
 1.54 with sigma of 0.01
4. Uiso/Uaniso restraints and constraints
N7 \\sim C80 \\sim C81: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(N7) \\sim Ueq, Uanis(C80) \\sim Ueq, Uanis(C81) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(O13) \\sim Ueq, Uanis(O13') \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(N7) = Uanis(O13)
5. Others
 Fixed Sof: O13(0.5) N7(0.5) C80(0.5) C81(0.5) O13'(0.5)
6.a Secondary CH2 refined with riding coordinates:
 C77(H77A,H77B)
6.b Aromatic/amide H refined with riding coordinates:
 C3(H3A), C4(H4), C5(H5), C7(H7), C8(H8), C10(H10), C14(H14), C15(H15),
 C16(H16), C17(H17), C18(H18), C21(H21), C24(H24), C25(H25), C26(H26), C27(H27),
  C28(H28), C29(H29), C30(H30), C31(H31), C32(H32), C33(H33), C36(H36),
 C39(H39), C40(H40), C41(H41), C42(H42), C43(H43), C44(H44), C45(H45), C46(H46),
  C47(H47), C48(H48), C51(H51), C54(H54), C55(H55), C56(H56), C57(H57),
 C58(H58), C59(H59), C60(H60), C61(H61), C62(H62), C63(H63), C66(H66), C69(H69),
  C70(H70), C71(H71), C72(H72), C73(H73), C74(H74)
6.c Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C75(H75A,H75B,H75C), C76(H76A,H76B,H76C), C79(H79A,H79B,
 H79C)
6.d Idealised tetrahedral OH refined as rotating group:
 O3(H3)
;
_shelx_shelxl_version_number     2014/8
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Y1 Y 0.55410(3) 0.04995(2) 0.44970(3) 0.02020(14) Uani 1 1 d . . . . .
Y2 Y 0.74858(3) 0.15091(2) 0.23804(3) 0.02331(15) Uani 1 1 d . . . . .
O1 O 0.4128(2) 0.02129(12) 0.48008(17) 0.0205(7) Uani 1 1 d . . . . .
O2 O 0.7072(2) 0.07222(14) 0.44652(19) 0.0309(9) Uani 1 1 d . . . . .
O3 O 0.9572(3) 0.13105(15) 0.3504(2) 0.0365(10) Uani 1 1 d . . . . .
H3 H 0.9682 0.1447 0.3133 0.055 Uiso 1 1 calc GR . . . .
O4 O 0.5115(3) 0.13057(13) 0.4560(2) 0.0296(9) Uani 1 1 d . . . . .
O5 O 0.5983(3) 0.07593(12) 0.56415(18) 0.0263(8) Uani 1 1 d . . . . .
O6 O 0.6103(3) 0.19555(13) 0.2289(2) 0.0316(9) Uani 1 1 d . . . . .
O7 O 0.7781(3) 0.21647(13) 0.3108(2) 0.0350(9) Uani 1 1 d . . . . .
O8 O 0.7470(3) 0.19986(14) 0.14038(19) 0.0312(9) Uani 1 1 d . . . . .
O9 O 0.9058(2) 0.17360(13) 0.22894(19) 0.0295(9) Uani 1 1 d . . . . .
O10 O 0.8219(3) 0.07995(14) 0.2090(2) 0.0350(9) Uani 1 1 d . . . . .
O11 O 0.6399(3) 0.10543(13) 0.1638(2) 0.0310(9) Uani 1 1 d . . . . .
O12 O 0.5729(3) -0.01171(14) 0.3685(2) 0.0366(10) Uani 1 1 d . . . . .
N1 N 0.4195(3) 0.06543(15) 0.3579(2) 0.0220(9) Uani 1 1 d . . . . .
N2 N 0.5883(3) 0.09188(15) 0.3387(2) 0.0240(10) Uani 1 1 d . . . . .
N3 N 0.6799(3) 0.10512(15) 0.3336(2) 0.0239(10) Uani 1 1 d . . . . .
N4 N 0.8618(3) 0.12249(16) 0.3452(2) 0.0264(10) Uani 1 1 d . . . . .
N5 N 0.5752(5) -0.0844(2) 0.3106(3) 0.0567(16) Uani 1 1 d . . . . .
C1 C 0.3327(4) 0.05550(17) 0.3736(3) 0.0220(11) Uani 1 1 d . . . . .
C2 C 0.3305(4) 0.03193(17) 0.4394(3) 0.0216(11) Uani 1 1 d . . . . .
C3 C 0.2432(4) 0.02232(19) 0.4579(3) 0.0287(12) Uani 1 1 d . . . . .
H3A H 0.2391 0.0069 0.5017 0.034 Uiso 1 1 calc R . . . .
C4 C 0.1605(4) 0.0352(2) 0.4122(3) 0.0326(13) Uani 1 1 d . . . . .
H4 H 0.1015 0.0274 0.4254 0.039 Uiso 1 1 calc R . . . .
C5 C 0.1621(4) 0.05842(19) 0.3499(3) 0.0287(12) Uani 1 1 d . . . . .
H5 H 0.1048 0.0673 0.3209 0.034 Uiso 1 1 calc R . . . .
C6 C 0.2484(4) 0.06936(18) 0.3283(3) 0.0255(12) Uani 1 1 d . . . . .
C7 C 0.2597(4) 0.0944(2) 0.2659(3) 0.0298(13) Uani 1 1 d . . . . .
H7 H 0.2060 0.1046 0.2339 0.036 Uiso 1 1 calc R . . . .
C8 C 0.3473(4) 0.1041(2) 0.2514(3) 0.0302(13) Uani 1 1 d . . . . .
H8 H 0.3544 0.1207 0.2091 0.036 Uiso 1 1 calc R . . . .
C9 C 0.4266(4) 0.08978(19) 0.2984(3) 0.0248(12) Uani 1 1 d . . . . .
C10 C 0.5221(4) 0.10317(19) 0.2884(3) 0.0257(12) Uani 1 1 d . . . . .
H10 H 0.5342 0.1193 0.2469 0.031 Uiso 1 1 calc R . . . .
C11 C 0.7343(4) 0.09255(18) 0.3939(3) 0.0264(12) Uani 1 1 d . . . . .
C12 C 0.8374(4) 0.10297(19) 0.3997(3) 0.0271(12) Uani 1 1 d . . . . .
C13 C 0.9017(4) 0.0904(2) 0.4658(3) 0.0417(16) Uani 1 1 d . . . . .
H13A H 0.9437 0.0637 0.4564 0.062 Uiso 1 1 calc GR . . . .
H13B H 0.8648 0.0798 0.5017 0.062 Uiso 1 1 calc GR . . . .
H13C H 0.9390 0.1193 0.4828 0.062 Uiso 1 1 calc GR . . . .
C14 C 0.4504(5) 0.2222(2) 0.4078(4) 0.0485(17) Uani 1 1 d . . . . .
H14 H 0.4128 0.1946 0.3915 0.058 Uiso 1 1 calc R . . . .
C15 C 0.4264(6) 0.2681(3) 0.3802(5) 0.070(2) Uani 1 1 d . . . . .
H15 H 0.3716 0.2720 0.3460 0.084 Uiso 1 1 calc R . . . .
C16 C 0.4806(6) 0.3075(3) 0.4017(4) 0.066(2) Uani 1 1 d . . . . .
H16 H 0.4615 0.3393 0.3847 0.079 Uiso 1 1 calc R . . . .
C17 C 0.5629(6) 0.3019(2) 0.4478(4) 0.0520(19) Uani 1 1 d . . . . .
H17 H 0.6034 0.3292 0.4596 0.062 Uiso 1 1 calc R . . . .
C18 C 0.5867(5) 0.2561(2) 0.4772(3) 0.0376(14) Uani 1 1 d . . . . .
H18 H 0.6431 0.2523 0.5099 0.045 Uiso 1 1 calc R . . . .
C19 C 0.5287(4) 0.21601(19) 0.4590(3) 0.0304(13) Uani 1 1 d . . . . .
C20 C 0.5480(4) 0.16628(19) 0.4920(3) 0.0271(12) Uani 1 1 d . . . . .
C21 C 0.5995(4) 0.16216(19) 0.5606(3) 0.0294(13) Uani 1 1 d . . . . .
H21 H 0.6226 0.1912 0.5849 0.035 Uiso 1 1 calc R . . . .
C22 C 0.6178(4) 0.11661(19) 0.5940(3) 0.0258(12) Uani 1 1 d . . . . .
C23 C 0.6606(4) 0.1140(2) 0.6707(3) 0.0302(13) Uani 1 1 d . . . . .
C24 C 0.6673(4) 0.1533(2) 0.7163(3) 0.0387(14) Uani 1 1 d . . . . .
H24 H 0.6459 0.1847 0.6993 0.046 Uiso 1 1 calc R . . . .
C25 C 0.7048(5) 0.1474(3) 0.7864(3) 0.0512(18) Uani 1 1 d . . . . .
H25 H 0.7088 0.1748 0.8173 0.061 Uiso 1 1 calc R . . . .
C26 C 0.7359(6) 0.1029(3) 0.8119(4) 0.059(2) Uani 1 1 d . . . . .
H26 H 0.7615 0.0993 0.8604 0.071 Uiso 1 1 calc R . . . .
C27 C 0.7303(6) 0.0629(3) 0.7672(4) 0.067(2) Uani 1 1 d . . . . .
H27 H 0.7514 0.0316 0.7848 0.080 Uiso 1 1 calc R . . . .
C28 C 0.6938(5) 0.0688(2) 0.6966(3) 0.0476(17) Uani 1 1 d . . . . .
H28 H 0.6914 0.0415 0.6656 0.057 Uiso 1 1 calc R . . . .
C29 C 0.4678(4) 0.2331(2) 0.1290(3) 0.0385(15) Uani 1 1 d . . . . .
H29 H 0.4914 0.2013 0.1218 0.046 Uiso 1 1 calc R . . . .
C30 C 0.3934(4) 0.2515(3) 0.0817(4) 0.0499(18) Uani 1 1 d . . . . .
H30 H 0.3678 0.2329 0.0413 0.060 Uiso 1 1 calc R . . . .
C31 C 0.3563(5) 0.2972(3) 0.0937(4) 0.055(2) Uani 1 1 d . . . . .
H31 H 0.3055 0.3101 0.0613 0.066 Uiso 1 1 calc R . . . .
C32 C 0.3931(5) 0.3235(3) 0.1522(4) 0.056(2) Uani 1 1 d . . . . .
H32 H 0.3659 0.3542 0.1611 0.068 Uiso 1 1 calc R . . . .
C33 C 0.4697(5) 0.3062(2) 0.1986(4) 0.0485(17) Uani 1 1 d . . . . .
H33 H 0.4956 0.3254 0.2383 0.058 Uiso 1 1 calc R . . . .
C34 C 0.5087(4) 0.2607(2) 0.1871(3) 0.0368(14) Uani 1 1 d . . . . .
C35 C 0.5965(4) 0.2410(2) 0.2321(3) 0.0312(13) Uani 1 1 d . . . . .
C36 C 0.6593(4) 0.2742(2) 0.2705(3) 0.0356(14) Uani 1 1 d . . . . .
H36 H 0.6426 0.3080 0.2698 0.043 Uiso 1 1 calc R . . . .
C37 C 0.7455(4) 0.2600(2) 0.3098(3) 0.0305(13) Uani 1 1 d . . . . .
C38 C 0.8084(4) 0.2968(2) 0.3514(3) 0.0323(13) Uani 1 1 d . . . . .
C39 C 0.7774(5) 0.3420(2) 0.3718(4) 0.0427(16) Uani 1 1 d . . . . .
H39 H 0.7134 0.3511 0.3587 0.051 Uiso 1 1 calc R . . . .
C40 C 0.8400(5) 0.3741(2) 0.4115(4) 0.0532(18) Uani 1 1 d . . . . .
H40 H 0.8181 0.4049 0.4255 0.064 Uiso 1 1 calc R . . . .
C41 C 0.9326(5) 0.3619(2) 0.4305(4) 0.0462(16) Uani 1 1 d . . . . .
H41 H 0.9747 0.3839 0.4580 0.055 Uiso 1 1 calc R . . . .
C42 C 0.9643(5) 0.3173(2) 0.4094(4) 0.0488(17) Uani 1 1 d . . . . .
H42 H 1.0287 0.3088 0.4214 0.059 Uiso 1 1 calc R . . . .
C43 C 0.9025(4) 0.2851(2) 0.3710(3) 0.0425(15) Uani 1 1 d . . . . .
H43 H 0.9249 0.2543 0.3576 0.051 Uiso 1 1 calc R . . . .
C44 C 0.6557(4) 0.2626(2) 0.0412(3) 0.0371(14) Uani 1 1 d . . . . .
H44 H 0.6215 0.2379 0.0611 0.044 Uiso 1 1 calc R . . . .
C45 C 0.6081(5) 0.2954(2) -0.0063(3) 0.0441(16) Uani 1 1 d . . . . .
H45 H 0.5418 0.2928 -0.0187 0.053 Uiso 1 1 calc R . . . .
C46 C 0.6548(5) 0.3316(2) -0.0359(3) 0.0445(16) Uani 1 1 d . . . . .
H46 H 0.6214 0.3547 -0.0675 0.053 Uiso 1 1 calc R . . . .
C47 C 0.7517(5) 0.3340(2) -0.0189(4) 0.0499(18) Uani 1 1 d . . . . .
H47 H 0.7855 0.3583 -0.0400 0.060 Uiso 1 1 calc R . . . .
C48 C 0.7991(4) 0.3011(2) 0.0289(4) 0.0457(17) Uani 1 1 d . . . . .
H48 H 0.8655 0.3032 0.0404 0.055 Uiso 1 1 calc R . . . .
C49 C 0.7519(4) 0.2649(2) 0.0603(3) 0.0312(13) Uani 1 1 d . . . . .
C50 C 0.7995(4) 0.2293(2) 0.1142(3) 0.0288(12) Uani 1 1 d . . . . .
C51 C 0.8979(4) 0.2301(2) 0.1349(3) 0.0324(13) Uani 1 1 d . . . . .
H51 H 0.9339 0.2508 0.1097 0.039 Uiso 1 1 calc R . . . .
C52 C 0.9446(4) 0.20259(19) 0.1896(3) 0.0276(12) Uani 1 1 d . . . . .
C53 C 1.0500(4) 0.20628(19) 0.2059(3) 0.0275(12) Uani 1 1 d . . . . .
C54 C 1.0952(4) 0.2117(2) 0.2745(3) 0.0347(14) Uani 1 1 d . . . . .
H54 H 1.0595 0.2119 0.3120 0.042 Uiso 1 1 calc R . . . .
C55 C 1.1919(4) 0.2170(2) 0.2892(4) 0.0405(15) Uani 1 1 d . . . . .
H55 H 1.2224 0.2212 0.3365 0.049 Uiso 1 1 calc R . . . .
C56 C 1.2440(4) 0.2160(2) 0.2341(4) 0.0450(17) Uani 1 1 d . . . . .
H56 H 1.3102 0.2203 0.2437 0.054 Uiso 1 1 calc R . . . .
C57 C 1.1994(4) 0.2089(2) 0.1653(4) 0.0428(16) Uani 1 1 d . . . . .
H57 H 1.2352 0.2071 0.1279 0.051 Uiso 1 1 calc R . . . .
C58 C 1.1031(4) 0.2044(2) 0.1514(3) 0.0373(14) Uani 1 1 d . . . . .
H58 H 1.0726 0.2000 0.1041 0.045 Uiso 1 1 calc R . . . .
C59 C 0.9399(5) -0.0007(2) 0.2444(4) 0.0481(17) Uani 1 1 d . . . . .
H59 H 0.9398 0.0235 0.2801 0.058 Uiso 1 1 calc R . . . .
C60 C 1.0101(5) -0.0353(3) 0.2518(4) 0.0566(19) Uani 1 1 d . . . . .
H60 H 1.0570 -0.0357 0.2926 0.068 Uiso 1 1 calc R . . . .
C61 C 1.0112(5) -0.0697(2) 0.1983(4) 0.058(2) Uani 1 1 d . . . . .
H61 H 1.0594 -0.0938 0.2026 0.069 Uiso 1 1 calc R . . . .
C62 C 0.9425(5) -0.0691(2) 0.1387(4) 0.0529(19) Uani 1 1 d . . . . .
H62 H 0.9445 -0.0923 0.1021 0.063 Uiso 1 1 calc R . . . .
C63 C 0.8715(5) -0.0349(2) 0.1328(4) 0.0471(17) Uani 1 1 d . . . . .
H63 H 0.8240 -0.0348 0.0924 0.057 Uiso 1 1 calc R . . . .
C64 C 0.8691(4) -0.0001(2) 0.1862(4) 0.0384(15) Uani 1 1 d . . . . .
C65 C 0.7950(4) 0.0390(2) 0.1806(3) 0.0352(14) Uani 1 1 d . . . . .
C66 C 0.7044(4) 0.0280(2) 0.1478(3) 0.0409(15) Uani 1 1 d . . . . .
H66 H 0.6922 -0.0039 0.1284 0.049 Uiso 1 1 calc R . . . .
C67 C 0.6308(4) 0.0614(2) 0.1420(3) 0.0360(14) Uani 1 1 d . . . . .
C68 C 0.5324(4) 0.0460(2) 0.1109(3) 0.0402(15) Uani 1 1 d . . . . .
C69 C 0.5077(5) -0.0020(3) 0.0914(5) 0.070(2) Uani 1 1 d . . . . .
H69 H 0.5549 -0.0267 0.0954 0.084 Uiso 1 1 calc R . . . .
C70 C 0.4151(6) -0.0143(3) 0.0661(6) 0.084(3) Uani 1 1 d . . . . .
H70 H 0.3995 -0.0474 0.0533 0.101 Uiso 1 1 calc R . . . .
C71 C 0.3471(5) 0.0202(3) 0.0595(4) 0.058(2) Uani 1 1 d . . . . .
H71 H 0.2835 0.0114 0.0436 0.070 Uiso 1 1 calc R . . . .
C72 C 0.3704(5) 0.0676(3) 0.0757(3) 0.0490(17) Uani 1 1 d . . . . .
H72 H 0.3232 0.0923 0.0695 0.059 Uiso 1 1 calc R . . . .
C73 C 0.4626(4) 0.0800(3) 0.1013(3) 0.0438(16) Uani 1 1 d . . . . .
H73 H 0.4775 0.1134 0.1124 0.053 Uiso 1 1 calc R . . . .
C74 C 0.5800(4) -0.0567(2) 0.3661(4) 0.0436(16) Uani 1 1 d . . . . .
H74 H 0.5901 -0.0732 0.4103 0.052 Uiso 1 1 calc R . . . .
C75 C 0.5470(8) -0.0619(4) 0.2414(4) 0.090(3) Uani 1 1 d . . . . .
H75A H 0.5286 -0.0277 0.2474 0.135 Uiso 1 1 calc GR . . . .
H75B H 0.4937 -0.0801 0.2155 0.135 Uiso 1 1 calc GR . . . .
H75C H 0.5998 -0.0629 0.2150 0.135 Uiso 1 1 calc GR . . . .
C76 C 0.5838(6) -0.1364(3) 0.3094(5) 0.078(3) Uani 1 1 d . . . . .
H76A H 0.5985 -0.1488 0.3579 0.117 Uiso 1 1 calc GR . . . .
H76B H 0.6344 -0.1454 0.2833 0.117 Uiso 1 1 calc GR . . . .
H76C H 0.5245 -0.1508 0.2863 0.117 Uiso 1 1 calc GR . . . .
Cl1 Cl 0.8646(2) 0.07134(11) -0.00245(15) 0.1019(8) Uani 1 1 d . . . . .
Cl2 Cl 0.7074(3) 0.13959(14) -0.01567(18) 0.1404(14) Uani 1 1 d . . . . .
C77 C 0.8149(8) 0.1208(4) 0.0341(5) 0.095(3) Uani 1 1 d . . . . .
H77A H 0.8595 0.1487 0.0383 0.114 Uiso 1 1 calc R . . . .
H77B H 0.8044 0.1120 0.0823 0.114 Uiso 1 1 calc R . . . .
N6 N 0.1424(5) 0.0930(3) 0.0366(5) 0.086(2) Uani 1 1 d . . . . .
C78 C 0.1058(6) 0.0759(3) 0.0758(4) 0.064(2) Uani 1 1 d D . . . .
C79 C 0.0598(8) 0.0513(5) 0.1297(5) 0.125(5) Uani 1 1 d D . . . .
H79A H 0.0173 0.0257 0.1073 0.187 Uiso 1 1 calc GR . . . .
H79B H 0.0238 0.0754 0.1522 0.187 Uiso 1 1 calc GR . . . .
H79C H 0.1076 0.0363 0.1654 0.187 Uiso 1 1 calc GR . . . .
O13 O 0.9159(4) 0.9635(3) 0.4155(3) 0.0729(18) Uani 0.5 1 d . U P A 1
N7 N 0.9159(4) 0.9635(3) 0.4155(3) 0.0729(18) Uani 0.5 1 d D U P A 1
C80 C 0.8908(11) 0.9280(4) 0.3947(7) 0.058(4) Uani 0.5 1 d D U P A 1
C81 C 0.8460(11) 0.8838(4) 0.3537(8) 0.063(4) Uani 0.5 1 d D U P A 1
O13' O 0.8054(5) 0.9053(3) 0.2921(5) 0.038(2) Uani 0.5 1 d . U P B 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Y Y -2.7962 3.5667 '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
O1 Y1 Y1 36.18(8) . 3_656
O1 Y1 Y1 35.73(8) 3_656 3_656
O1 Y1 O1 71.91(13) . 3_656
O1 Y1 N1 128.15(12) 3_656 .
O1 Y1 N1 67.32(12) . .
O1 Y1 N2 143.08(12) 3_656 .
O1 Y1 N2 130.81(13) . .
O2 Y1 Y1 132.38(9) . 3_656
O2 Y1 O1 166.40(12) . .
O2 Y1 O1 97.12(12) . 3_656
O2 Y1 O12 87.55(14) . .
O2 Y1 N1 126.23(13) . .
O2 Y1 N2 62.77(13) . .
O4 Y1 Y1 121.54(10) . 3_656
O4 Y1 O1 93.16(12) . .
O4 Y1 O1 141.97(12) . 3_656
O4 Y1 O2 90.87(13) . .
O4 Y1 O5 71.94(13) . .
O4 Y1 O12 141.77(13) . .
O4 Y1 N1 71.55(13) . .
O4 Y1 N2 72.66(13) . .
O5 Y1 Y1 78.96(9) . 3_656
O5 Y1 O1 73.02(12) . 3_656
O5 Y1 O1 89.06(12) . .
O5 Y1 O2 79.85(13) . .
O5 Y1 O12 144.57(13) . .
O5 Y1 N1 134.75(13) . .
O5 Y1 N2 127.13(13) . .
O12 Y1 Y1 85.75(10) . 3_656
O12 Y1 O1 97.20(13) . .
O12 Y1 O1 75.92(12) . 3_656
O12 Y1 N1 78.80(14) . .
O12 Y1 N2 72.76(13) . .
N1 Y1 Y1 98.43(10) . 3_656
N1 Y1 N2 63.50(13) . .
N2 Y1 Y1 153.88(10) . 3_656
O6 Y2 O9 132.50(13) . .
O6 Y2 N3 83.23(13) . .
O6 Y2 N4 131.02(14) . .
O7 Y2 O6 73.02(14) . .
O7 Y2 O8 91.27(14) . .
O7 Y2 O9 75.73(14) . .
O7 Y2 O10 139.39(14) . .
O7 Y2 O11 147.94(14) . .
O7 Y2 N3 89.90(14) . .
O7 Y2 N4 72.95(14) . .
O8 Y2 O6 74.80(13) . .
O8 Y2 O9 71.05(13) . .
O8 Y2 O10 103.47(14) . .
O8 Y2 O11 83.69(13) . .
O8 Y2 N3 156.61(13) . .
O8 Y2 N4 139.52(13) . .
O9 Y2 N3 131.62(13) . .
O9 Y2 N4 69.00(13) . .
O10 Y2 O6 147.19(14) . .
O10 Y2 O9 73.86(13) . .
O10 Y2 N3 90.59(14) . .
O10 Y2 N4 71.40(14) . .
O11 Y2 O6 75.10(13) . .
O11 Y2 O9 130.94(13) . .
O11 Y2 O10 72.17(13) . .
O11 Y2 N3 82.97(13) . .
O11 Y2 N4 128.64(13) . .
N4 Y2 N3 62.61(13) . .
Y1 O1 Y1 108.09(13) . 3_656
C2 O1 Y1 120.4(3) . .
C2 O1 Y1 125.9(3) . 3_656
C11 O2 Y1 123.8(3) . .
N4 O3 H3 109.5 . .
C20 O4 Y1 132.7(3) . .
C22 O5 Y1 135.6(3) . .
C35 O6 Y2 130.8(4) . .
C37 O7 Y2 133.8(4) . .
C50 O8 Y2 140.0(4) . .
C52 O9 Y2 135.5(3) . .
C65 O10 Y2 135.6(4) . .
C67 O11 Y2 137.4(4) . .
C74 O12 Y1 139.4(4) . .
C1 N1 Y1 117.3(3) . .
C9 N1 Y1 122.8(3) . .
C9 N1 C1 119.1(4) . .
N3 N2 Y1 119.4(3) . .
C10 N2 Y1 121.3(3) . .
C10 N2 N3 119.1(4) . .
N2 N3 Y2 131.5(3) . .
C11 N3 Y2 120.5(3) . .
C11 N3 N2 107.9(4) . .
O3 N4 Y2 120.7(3) . .
C12 N4 Y2 124.7(3) . .
C12 N4 O3 114.4(4) . .
C74 N5 C75 118.2(6) . .
C74 N5 C76 126.8(7) . .
C76 N5 C75 114.5(7) . .
N1 C1 C2 116.0(5) . .
N1 C1 C6 122.3(5) . .
C2 C1 C6 121.6(5) . .
O1 C2 C1 118.1(4) . .
O1 C2 C3 124.4(5) . .
C3 C2 C1 117.5(5) . .
C2 C3 H3A 119.8 . .
C2 C3 C4 120.5(5) . .
C4 C3 H3A 119.8 . .
C3 C4 H4 118.8 . .
C5 C4 C3 122.3(5) . .
C5 C4 H4 118.8 . .
C4 C5 H5 120.0 . .
C4 C5 C6 119.9(5) . .
C6 C5 H5 120.0 . .
C5 C6 C1 118.2(5) . .
C5 C6 C7 125.5(5) . .
C7 C6 C1 116.3(5) . .
C6 C7 H7 119.9 . .
C8 C7 C6 120.3(5) . .
C8 C7 H7 119.9 . .
C7 C8 H8 119.8 . .
C7 C8 C9 120.3(5) . .
C9 C8 H8 119.8 . .
N1 C9 C8 121.6(5) . .
N1 C9 C10 115.9(4) . .
C8 C9 C10 122.4(5) . .
N2 C10 C9 116.3(4) . .
N2 C10 H10 121.8 . .
C9 C10 H10 121.8 . .
O2 C11 N3 126.1(5) . .
O2 C11 C12 116.8(5) . .
N3 C11 C12 117.1(5) . .
N4 C12 C11 114.7(5) . .
N4 C12 C13 125.6(5) . .
C13 C12 C11 119.7(5) . .
C12 C13 H13A 109.5 . .
C12 C13 H13B 109.5 . .
C12 C13 H13C 109.5 . .
H13A C13 H13B 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
C15 C14 H14 119.7 . .
C15 C14 C19 120.7(6) . .
C19 C14 H14 119.7 . .
C14 C15 H15 119.9 . .
C16 C15 C14 120.3(7) . .
C16 C15 H15 119.9 . .
C15 C16 H16 119.7 . .
C15 C16 C17 120.5(7) . .
C17 C16 H16 119.7 . .
C16 C17 H17 120.2 . .
C16 C17 C18 119.6(6) . .
C18 C17 H17 120.2 . .
C17 C18 H18 119.9 . .
C19 C18 C17 120.3(6) . .
C19 C18 H18 119.9 . .
C14 C19 C18 118.3(5) . .
C14 C19 C20 119.0(5) . .
C18 C19 C20 122.7(5) . .
O4 C20 C19 115.6(5) . .
O4 C20 C21 124.3(5) . .
C21 C20 C19 120.0(5) . .
C20 C21 H21 119.0 . .
C22 C21 C20 122.1(5) . .
C22 C21 H21 119.0 . .
O5 C22 C21 123.9(5) . .
O5 C22 C23 115.5(5) . .
C21 C22 C23 120.6(5) . .
C24 C23 C22 124.1(5) . .
C24 C23 C28 118.5(6) . .
C28 C23 C22 117.3(5) . .
C23 C24 H24 119.8 . .
C23 C24 C25 120.5(6) . .
C25 C24 H24 119.8 . .
C24 C25 H25 119.5 . .
C26 C25 C24 120.9(6) . .
C26 C25 H25 119.5 . .
C25 C26 H26 120.1 . .
C25 C26 C27 119.7(6) . .
C27 C26 H26 120.1 . .
C26 C27 H27 120.2 . .
C26 C27 C28 119.6(7) . .
C28 C27 H27 120.2 . .
C23 C28 H28 119.6 . .
C27 C28 C23 120.7(6) . .
C27 C28 H28 119.6 . .
C30 C29 H29 119.5 . .
C30 C29 C34 121.0(6) . .
C34 C29 H29 119.5 . .
C29 C30 H30 120.2 . .
C29 C30 C31 119.7(7) . .
C31 C30 H30 120.2 . .
C30 C31 H31 120.1 . .
C32 C31 C30 119.8(7) . .
C32 C31 H31 120.1 . .
C31 C32 H32 119.5 . .
C31 C32 C33 121.1(7) . .
C33 C32 H32 119.5 . .
C32 C33 H33 120.0 . .
C32 C33 C34 120.0(7) . .
C34 C33 H33 120.0 . .
C29 C34 C33 118.4(6) . .
C29 C34 C35 118.4(5) . .
C33 C34 C35 123.1(6) . .
O6 C35 C34 116.4(5) . .
O6 C35 C36 124.5(5) . .
C36 C35 C34 118.9(5) . .
C35 C36 H36 118.4 . .
C37 C36 C35 123.2(5) . .
C37 C36 H36 118.4 . .
O7 C37 C36 123.9(5) . .
O7 C37 C38 115.1(5) . .
C36 C37 C38 120.9(5) . .
C39 C38 C37 123.4(5) . .
C43 C38 C37 118.4(5) . .
C43 C38 C39 118.2(6) . .
C38 C39 H39 119.9 . .
C38 C39 C40 120.1(6) . .
C40 C39 H39 119.9 . .
C39 C40 H40 119.6 . .
C41 C40 C39 120.9(6) . .
C41 C40 H40 119.6 . .
C40 C41 H41 120.4 . .
C40 C41 C42 119.3(6) . .
C42 C41 H41 120.4 . .
C41 C42 H42 120.0 . .
C43 C42 C41 120.1(6) . .
C43 C42 H42 120.0 . .
C38 C43 H43 119.3 . .
C42 C43 C38 121.4(6) . .
C42 C43 H43 119.3 . .
C45 C44 H44 119.3 . .
C45 C44 C49 121.4(6) . .
C49 C44 H44 119.3 . .
C44 C45 H45 119.5 . .
C46 C45 C44 121.0(6) . .
C46 C45 H45 119.5 . .
C45 C46 H46 120.6 . .
C45 C46 C47 118.8(6) . .
C47 C46 H46 120.6 . .
C46 C47 H47 120.1 . .
C48 C47 C46 119.9(6) . .
C48 C47 H47 120.1 . .
C47 C48 H48 119.2 . .
C47 C48 C49 121.6(6) . .
C49 C48 H48 119.2 . .
C44 C49 C48 117.3(5) . .
C44 C49 C50 118.9(5) . .
C48 C49 C50 123.8(5) . .
O8 C50 C49 116.7(5) . .
O8 C50 C51 122.5(5) . .
C51 C50 C49 120.8(5) . .
C50 C51 H51 118.1 . .
C52 C51 C50 123.7(5) . .
C52 C51 H51 118.1 . .
O9 C52 C51 125.3(5) . .
O9 C52 C53 116.2(5) . .
C51 C52 C53 118.5(5) . .
C54 C53 C52 120.8(5) . .
C54 C53 C58 119.2(5) . .
C58 C53 C52 120.0(5) . .
C53 C54 H54 119.6 . .
C53 C54 C55 120.8(6) . .
C55 C54 H54 119.6 . .
C54 C55 H55 120.3 . .
C54 C55 C56 119.4(6) . .
C56 C55 H55 120.3 . .
C55 C56 H56 119.9 . .
C57 C56 C55 120.1(6) . .
C57 C56 H56 119.9 . .
C56 C57 H57 120.1 . .
C58 C57 C56 119.8(6) . .
C58 C57 H57 120.1 . .
C53 C58 H58 119.7 . .
C57 C58 C53 120.6(6) . .
C57 C58 H58 119.7 . .
C60 C59 H59 119.1 . .
C60 C59 C64 121.8(6) . .
C64 C59 H59 119.1 . .
C59 C60 H60 120.7 . .
C59 C60 C61 118.7(7) . .
C61 C60 H60 120.7 . .
C60 C61 H61 119.7 . .
C62 C61 C60 120.6(6) . .
C62 C61 H61 119.7 . .
C61 C62 H62 120.0 . .
C63 C62 C61 120.0(6) . .
C63 C62 H62 120.0 . .
C62 C63 H63 119.9 . .
C62 C63 C64 120.2(7) . .
C64 C63 H63 119.9 . .
C59 C64 C63 118.6(6) . .
C59 C64 C65 119.4(5) . .
C63 C64 C65 121.9(6) . .
O10 C65 C64 115.2(5) . .
O10 C65 C66 125.7(5) . .
C66 C65 C64 119.1(5) . .
C65 C66 H66 118.5 . .
C67 C66 C65 123.1(6) . .
C67 C66 H66 118.5 . .
O11 C67 C66 123.7(5) . .
O11 C67 C68 115.7(5) . .
C66 C67 C68 120.5(5) . .
C69 C68 C67 123.5(6) . .
C73 C68 C67 119.7(6) . .
C73 C68 C69 116.9(6) . .
C68 C69 H69 119.6 . .
C70 C69 C68 120.9(8) . .
C70 C69 H69 119.6 . .
C69 C70 H70 119.7 . .
C71 C70 C69 120.6(8) . .
C71 C70 H70 119.7 . .
C70 C71 H71 120.3 . .
C70 C71 C72 119.4(7) . .
C72 C71 H71 120.3 . .
C71 C72 H72 119.9 . .
C71 C72 C73 120.2(7) . .
C73 C72 H72 119.9 . .
C68 C73 C72 122.0(6) . .
C68 C73 H73 119.0 . .
C72 C73 H73 119.0 . .
O12 C74 N5 128.0(7) . .
O12 C74 H74 116.0 . .
N5 C74 H74 116.0 . .
N5 C75 H75A 109.5 . .
N5 C75 H75B 109.5 . .
N5 C75 H75C 109.5 . .
H75A C75 H75B 109.5 . .
H75A C75 H75C 109.5 . .
H75B C75 H75C 109.5 . .
N5 C76 H76A 109.5 . .
N5 C76 H76B 109.5 . .
N5 C76 H76C 109.5 . .
H76A C76 H76B 109.5 . .
H76A C76 H76C 109.5 . .
H76B C76 H76C 109.5 . .
Cl1 C77 Cl2 113.0(5) . .
Cl1 C77 H77A 109.0 . .
Cl1 C77 H77B 109.0 . .
Cl2 C77 H77A 109.0 . .
Cl2 C77 H77B 109.0 . .
H77A C77 H77B 107.8 . .
N6 C78 C79 177.5(11) . .
C78 C79 H79A 109.5 . .
C78 C79 H79B 109.5 . .
C78 C79 H79C 109.5 . .
H79A C79 H79B 109.5 . .
H79A C79 H79C 109.5 . .
H79B C79 H79C 109.5 . .
O13 C80 C81 169.0(15) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Y1 Y1 3.8111(9) 3_656
Y1 O1 2.367(3) 3_656
Y1 O1 2.341(3) .
Y1 O2 2.300(4) .
Y1 O4 2.288(4) .
Y1 O5 2.299(4) .
Y1 O12 2.336(4) .
Y1 N1 2.441(4) .
Y1 N2 2.535(4) .
Y2 O6 2.318(4) .
Y2 O7 2.264(4) .
Y2 O8 2.298(3) .
Y2 O9 2.383(3) .
Y2 O10 2.313(4) .
Y2 O11 2.303(4) .
Y2 N3 2.545(4) .
Y2 N4 2.534(4) .
O1 Y1 2.367(3) 3_656
O1 C2 1.343(6) .
O2 C11 1.268(6) .
O3 H3 0.8400 .
O3 N4 1.383(5) .
O4 C20 1.258(6) .
O5 C22 1.258(6) .
O6 C35 1.257(6) .
O7 C37 1.275(6) .
O8 C50 1.260(6) .
O9 C52 1.281(6) .
O10 C65 1.272(7) .
O11 C67 1.270(7) .
O12 C74 1.232(7) .
N1 C1 1.362(6) .
N1 C9 1.338(6) .
N2 N3 1.387(6) .
N2 C10 1.282(7) .
N3 C11 1.336(7) .
N4 C12 1.273(7) .
N5 C74 1.297(8) .
N5 C75 1.460(11) .
N5 C76 1.420(10) .
C1 C2 1.421(7) .
C1 C6 1.427(7) .
C2 C3 1.387(7) .
C3 H3A 0.9500 .
C3 C4 1.407(8) .
C4 H4 0.9500 .
C4 C5 1.355(8) .
C5 H5 0.9500 .
C5 C6 1.406(7) .
C6 C7 1.410(8) .
C7 H7 0.9500 .
C7 C8 1.363(8) .
C8 H8 0.9500 .
C8 C9 1.394(8) .
C9 C10 1.466(7) .
C10 H10 0.9500 .
C11 C12 1.499(7) .
C12 C13 1.487(8) .
C13 H13A 0.9800 .
C13 H13B 0.9800 .
C13 H13C 0.9800 .
C14 H14 0.9500 .
C14 C15 1.379(9) .
C14 C19 1.383(9) .
C15 H15 0.9500 .
C15 C16 1.351(10) .
C16 H16 0.9500 .
C16 C17 1.371(10) .
C17 H17 0.9500 .
C17 C18 1.389(9) .
C18 H18 0.9500 .
C18 C19 1.387(8) .
C19 C20 1.502(7) .
C20 C21 1.409(8) .
C21 H21 0.9500 .
C21 C22 1.402(7) .
C22 C23 1.504(8) .
C23 C24 1.376(8) .
C23 C28 1.384(8) .
C24 H24 0.9500 .
C24 C25 1.377(9) .
C25 H25 0.9500 .
C25 C26 1.355(10) .
C26 H26 0.9500 .
C26 C27 1.381(10) .
C27 H27 0.9500 .
C27 C28 1.382(9) .
C28 H28 0.9500 .
C29 H29 0.9500 .
C29 C30 1.383(9) .
C29 C34 1.393(9) .
C30 H30 0.9500 .
C30 C31 1.388(10) .
C31 H31 0.9500 .
C31 C32 1.366(11) .
C32 H32 0.9500 .
C32 C33 1.385(10) .
C33 H33 0.9500 .
C33 C34 1.394(9) .
C34 C35 1.513(8) .
C35 C36 1.402(8) .
C36 H36 0.9500 .
C36 C37 1.401(8) .
C37 C38 1.494(8) .
C38 C39 1.387(8) .
C38 C43 1.386(8) .
C39 H39 0.9500 .
C39 C40 1.393(9) .
C40 H40 0.9500 .
C40 C41 1.367(9) .
C41 H41 0.9500 .
C41 C42 1.383(9) .
C42 H42 0.9500 .
C42 C43 1.375(9) .
C43 H43 0.9500 .
C44 H44 0.9500 .
C44 C45 1.376(8) .
C44 C49 1.378(8) .
C45 H45 0.9500 .
C45 C46 1.369(9) .
C46 H46 0.9500 .
C46 C47 1.384(9) .
C47 H47 0.9500 .
C47 C48 1.383(9) .
C48 H48 0.9500 .
C48 C49 1.388(8) .
C49 C50 1.502(8) .
C50 C51 1.411(8) .
C51 H51 0.9500 .
C51 C52 1.376(8) .
C52 C53 1.504(8) .
C53 C54 1.380(8) .
C53 C58 1.394(8) .
C54 H54 0.9500 .
C54 C55 1.386(8) .
C55 H55 0.9500 .
C55 C56 1.391(9) .
C56 H56 0.9500 .
C56 C57 1.387(10) .
C57 H57 0.9500 .
C57 C58 1.377(8) .
C58 H58 0.9500 .
C59 H59 0.9500 .
C59 C60 1.373(9) .
C59 C64 1.387(9) .
C60 H60 0.9500 .
C60 C61 1.392(10) .
C61 H61 0.9500 .
C61 C62 1.388(10) .
C62 H62 0.9500 .
C62 C63 1.376(9) .
C63 H63 0.9500 .
C63 C64 1.401(9) .
C64 C65 1.499(8) .
C65 C66 1.390(8) .
C66 H66 0.9500 .
C66 C67 1.388(9) .
C67 C68 1.509(8) .
C68 C69 1.391(10) .
C68 C73 1.357(9) .
C69 H69 0.9500 .
C69 C70 1.387(11) .
C70 H70 0.9500 .
C70 C71 1.349(11) .
C71 H71 0.9500 .
C71 C72 1.357(10) .
C72 H72 0.9500 .
C72 C73 1.384(9) .
C73 H73 0.9500 .
C74 H74 0.9500 .
C75 H75A 0.9800 .
C75 H75B 0.9800 .
C75 H75C 0.9800 .
C76 H76A 0.9800 .
C76 H76B 0.9800 .
C76 H76C 0.9800 .
Cl1 C77 1.727(9) .
Cl2 C77 1.762(10) .
C77 H77A 0.9900 .
C77 H77B 0.9900 .
N6 C78 1.091(10) .
C78 C79 1.476(8) .
C79 H79A 0.9800 .
C79 H79B 0.9800 .
C79 H79C 0.9800 .
O13 C80 1.085(8) .
C80 C81 1.524(8) .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
O3 H3 O9 0.84 1.89 2.602(5) 141.3
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
Y1 O1 C2 C1 7.7(5) .
Y1 O1 C2 C1 -142.7(3) 3_656
Y1 O1 C2 C3 -171.0(4) .
Y1 O1 C2 C3 38.5(6) 3_656
Y1 O2 C11 N3 1.5(7) .
Y1 O2 C11 C12 -177.9(3) .
Y1 O4 C20 C19 151.6(4) .
Y1 O4 C20 C21 -31.9(8) .
Y1 O5 C22 C21 12.7(8) .
Y1 O5 C22 C23 -169.1(3) .
Y1 O12 C74 N5 167.8(5) .
Y1 N1 C1 C2 -6.8(5) .
Y1 N1 C1 C6 171.0(4) .
Y1 N1 C9 C8 -170.9(4) .
Y1 N1 C9 C10 5.1(6) .
Y1 N2 N3 Y2 -176.5(2) .
Y1 N2 N3 C11 -1.1(5) .
Y1 N2 C10 C9 -0.9(6) .
Y2 O6 C35 C34 147.2(4) .
Y2 O6 C35 C36 -28.5(8) .
Y2 O7 C37 C36 19.9(8) .
Y2 O7 C37 C38 -157.1(4) .
Y2 O8 C50 C49 -159.3(4) .
Y2 O8 C50 C51 19.2(9) .
Y2 O9 C52 C51 -2.1(8) .
Y2 O9 C52 C53 177.8(3) .
Y2 O10 C65 C64 -167.9(4) .
Y2 O10 C65 C66 10.1(9) .
Y2 O11 C67 C66 -16.1(9) .
Y2 O11 C67 C68 161.7(4) .
Y2 N3 C11 O2 175.9(4) .
Y2 N3 C11 C12 -4.8(6) .
Y2 N4 C12 C11 6.2(6) .
Y2 N4 C12 C13 -173.9(4) .
O1 C2 C3 C4 179.3(5) .
O2 C11 C12 N4 178.7(5) .
O2 C11 C12 C13 -1.2(8) .
O3 N4 C12 C11 -178.7(4) .
O3 N4 C12 C13 1.2(8) .
O4 C20 C21 C22 2.5(9) .
O5 C22 C23 C24 -164.7(5) .
O5 C22 C23 C28 14.2(8) .
O6 C35 C36 C37 0.1(9) .
O7 C37 C38 C39 -162.8(6) .
O7 C37 C38 C43 16.7(8) .
O8 C50 C51 C52 -6.3(9) .
O9 C52 C53 C54 -45.9(7) .
O9 C52 C53 C58 134.4(5) .
O10 C65 C66 C67 0.1(10) .
O11 C67 C68 C69 -172.9(7) .
O11 C67 C68 C73 6.6(9) .
N1 C1 C2 O1 -0.3(6) .
N1 C1 C2 C3 178.6(4) .
N1 C1 C6 C5 -178.7(5) .
N1 C1 C6 C7 -0.4(7) .
N1 C9 C10 N2 -2.6(7) .
N2 N3 C11 O2 -0.1(7) .
N2 N3 C11 C12 179.2(4) .
N3 N2 C10 C9 -177.7(4) .
N3 C11 C12 N4 -0.8(7) .
N3 C11 C12 C13 179.3(5) .
C1 N1 C9 C8 -1.7(7) .
C1 N1 C9 C10 174.4(4) .
C1 C2 C3 C4 0.6(7) .
C1 C6 C7 C8 0.1(8) .
C2 C1 C6 C5 -0.9(7) .
C2 C1 C6 C7 177.3(5) .
C2 C3 C4 C5 -1.7(8) .
C3 C4 C5 C6 1.5(9) .
C4 C5 C6 C1 -0.1(8) .
C4 C5 C6 C7 -178.2(5) .
C5 C6 C7 C8 178.3(5) .
C6 C1 C2 O1 -178.1(4) .
C6 C1 C2 C3 0.7(7) .
C6 C7 C8 C9 -0.6(8) .
C7 C8 C9 N1 1.4(8) .
C7 C8 C9 C10 -174.4(5) .
C8 C9 C10 N2 173.5(5) .
C9 N1 C1 C2 -176.7(4) .
C9 N1 C1 C6 1.2(7) .
C10 N2 N3 Y2 0.3(7) .
C10 N2 N3 C11 175.7(5) .
C14 C15 C16 C17 4.0(14) .
C14 C19 C20 O4 22.9(8) .
C14 C19 C20 C21 -153.8(6) .
C15 C14 C19 C18 -5.6(10) .
C15 C14 C19 C20 175.0(7) .
C15 C16 C17 C18 -5.4(13) .
C16 C17 C18 C19 1.3(10) .
C17 C18 C19 C14 4.1(9) .
C17 C18 C19 C20 -176.5(6) .
C18 C19 C20 O4 -156.5(5) .
C18 C19 C20 C21 26.8(8) .
C19 C14 C15 C16 1.6(13) .
C19 C20 C21 C22 178.8(5) .
C20 C21 C22 O5 7.0(8) .
C20 C21 C22 C23 -171.1(5) .
C21 C22 C23 C24 13.6(8) .
C21 C22 C23 C28 -167.5(6) .
C22 C23 C24 C25 177.8(6) .
C22 C23 C28 C27 -177.1(7) .
C23 C24 C25 C26 0.1(11) .
C24 C23 C28 C27 1.9(10) .
C24 C25 C26 C27 0.1(12) .
C25 C26 C27 C28 0.6(13) .
C26 C27 C28 C23 -1.6(12) .
C28 C23 C24 C25 -1.1(9) .
C29 C30 C31 C32 -0.4(10) .
C29 C34 C35 O6 -22.0(7) .
C29 C34 C35 C36 154.0(5) .
C30 C29 C34 C33 3.3(9) .
C30 C29 C34 C35 -173.2(5) .
C30 C31 C32 C33 2.6(11) .
C31 C32 C33 C34 -1.8(11) .
C32 C33 C34 C29 -1.1(9) .
C32 C33 C34 C35 175.2(6) .
C33 C34 C35 O6 161.7(6) .
C33 C34 C35 C36 -22.4(8) .
C34 C29 C30 C31 -2.6(9) .
C34 C35 C36 C37 -175.5(5) .
C35 C36 C37 O7 4.9(9) .
C35 C36 C37 C38 -178.2(5) .
C36 C37 C38 C39 20.1(9) .
C36 C37 C38 C43 -160.4(6) .
C37 C38 C39 C40 179.0(6) .
C37 C38 C43 C42 -179.9(6) .
C38 C39 C40 C41 0.4(11) .
C39 C38 C43 C42 -0.3(10) .
C39 C40 C41 C42 0.7(11) .
C40 C41 C42 C43 -1.5(11) .
C41 C42 C43 C38 1.4(11) .
C43 C38 C39 C40 -0.5(10) .
C44 C45 C46 C47 1.9(10) .
C44 C49 C50 O8 -2.0(8) .
C44 C49 C50 C51 179.6(6) .
C45 C44 C49 C48 -1.1(9) .
C45 C44 C49 C50 177.9(6) .
C45 C46 C47 C48 -1.9(11) .
C46 C47 C48 C49 0.5(11) .
C47 C48 C49 C44 1.0(10) .
C47 C48 C49 C50 -177.9(6) .
C48 C49 C50 O8 177.0(6) .
C48 C49 C50 C51 -1.5(9) .
C49 C44 C45 C46 -0.4(10) .
C49 C50 C51 C52 172.0(5) .
C50 C51 C52 O9 -1.0(9) .
C50 C51 C52 C53 179.2(5) .
C51 C52 C53 C54 134.0(6) .
C51 C52 C53 C58 -45.8(7) .
C52 C53 C54 C55 -177.6(5) .
C52 C53 C58 C57 178.5(5) .
C53 C54 C55 C56 -0.9(8) .
C54 C53 C58 C57 -1.3(8) .
C54 C55 C56 C57 -1.2(9) .
C55 C56 C57 C58 2.1(9) .
C56 C57 C58 C53 -0.8(9) .
C58 C53 C54 C55 2.2(8) .
C59 C60 C61 C62 -0.2(12) .
C59 C64 C65 O10 30.8(8) .
C59 C64 C65 C66 -147.4(6) .
C60 C59 C64 C63 -2.1(10) .
C60 C59 C64 C65 -179.2(6) .
C60 C61 C62 C63 -1.2(12) .
C61 C62 C63 C64 0.9(11) .
C62 C63 C64 C59 0.6(10) .
C62 C63 C64 C65 177.7(6) .
C63 C64 C65 O10 -146.2(6) .
C63 C64 C65 C66 35.6(9) .
C64 C59 C60 C61 1.8(11) .
C64 C65 C66 C67 178.1(6) .
C65 C66 C67 O11 2.5(10) .
C65 C66 C67 C68 -175.2(6) .
C66 C67 C68 C69 5.0(10) .
C66 C67 C68 C73 -175.6(6) .
C67 C68 C69 C70 176.9(8) .
C67 C68 C73 C72 -177.2(6) .
C68 C69 C70 C71 0.4(15) .
C69 C68 C73 C72 2.3(10) .
C69 C70 C71 C72 2.1(14) .
C70 C71 C72 C73 -2.4(12) .
C71 C72 C73 C68 0.2(11) .
C73 C68 C69 C70 -2.5(12) .
C75 N5 C74 O12 -8.3(11) .
C76 N5 C74 O12 179.8(7) .
